REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ig8_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLALGTPLQ WFESRTYNEH IRDEGIEQLL YIFQAAGKRD NDPLFWGDEL DATA SEQUENCE EYMVVDFDDK ERNSMLDVCH DKILTELNME DSSLCEANDV SFHPEYGRYM DATA SEQUENCE LEATPASPYL NYVGSYVEVN MQKRRAIAEY KLSEYARQDS KNNLHVGSRS DATA SEQUENCE VPLTLTVFPR MGCPDFINIK DPWNHKNAAS RSLFLPDEVI NRHVRFPNLT DATA SEQUENCE ASIRTRRGEK VCMNVPMYKD IATPETDDSI YDRDWFLPED KEAKLASKPG DATA SEQUENCE FIYMDSMGFG MGCSCLQVTF QAPNINKARY LYDALVNFAP IMLAFSAAAP DATA SEQUENCE AFKGWLADQD VRWNVISGAV DDRTPKERGV APLLPKYNKN GFGGIAKDVQ DATA SEQUENCE DKVLEIPKSR YSSVDLFLGG SKFFNRTYND TNVPINEKVL GRLLENDKAP DATA SEQUENCE LDYDLAKHFA HLYIRDPVST FEELLNQDNK TSSNHFENIQ STNWQTLRFK DATA SEQUENCE PPTQQATPDK KDSPGWRVEF RPFEVQLLDF ENAAYSVLIY LIVDSILTFS DATA SEQUENCE DNINAYIHMS KVWENMKIAH HRDAILFEKF HWKKSFRNDT DVETEDYSIS DATA SEQUENCE EIFHNPENGI FPQFVTPILC QKGFVTKDWK ELKHSSKHER LYYYLKLISD DATA SEQUENCE RASGELPTTA KFFRNFVLQH PDYKHDSKIS KSINYDLLST CDRLTHLDDS DATA SEQUENCE KGELTSFLGA EIAEYVKKNK PS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 2 G C 0.000 175.037 174.900 0.229 0.000 0.946 2 G CA 0.000 45.235 45.100 0.225 0.000 0.502 3 L N 2.375 123.699 121.223 0.167 0.000 2.380 3 L HA 0.541 4.887 4.340 0.010 0.000 0.273 3 L C 0.579 177.503 176.870 0.090 0.000 1.138 3 L CA -0.515 54.412 54.840 0.146 0.000 0.832 3 L CB 0.649 42.821 42.059 0.189 0.000 1.124 3 L HN 0.483 nan 8.230 nan 0.000 0.454 4 L N 5.816 127.041 121.223 0.003 0.000 2.477 4 L HA 0.196 4.542 4.340 0.010 0.000 0.272 4 L C 0.622 177.569 176.870 0.127 0.000 1.157 4 L CA -0.112 54.736 54.840 0.013 0.000 0.889 4 L CB 0.278 42.287 42.059 -0.084 0.000 1.158 4 L HN 0.804 nan 8.230 nan 0.000 0.473 5 A N 5.368 128.252 122.820 0.107 0.000 2.401 5 A HA 0.496 4.822 4.320 0.010 0.000 0.259 5 A C 0.068 177.702 177.584 0.083 0.000 1.103 5 A CA -0.619 51.477 52.037 0.097 0.000 0.789 5 A CB 0.398 19.441 19.000 0.072 0.000 1.035 5 A HN 0.718 nan 8.150 nan 0.000 0.491 6 L N 1.427 122.653 121.223 0.005 0.000 2.505 6 L HA 0.935 5.281 4.340 0.010 0.000 0.226 6 L C 0.478 177.181 176.870 -0.278 0.000 1.211 6 L CA 0.016 54.765 54.840 -0.152 0.000 0.828 6 L CB 0.289 42.270 42.059 -0.130 0.000 1.331 6 L HN 1.025 nan 8.230 nan 0.000 0.513 7 G N -1.640 106.861 108.800 -0.499 0.000 2.316 7 G HA2 0.298 4.264 3.960 0.010 0.000 0.296 7 G HA3 0.298 4.264 3.960 0.010 0.000 0.296 7 G C -1.236 173.387 174.900 -0.461 0.000 1.399 7 G CA -0.604 44.227 45.100 -0.448 0.000 0.833 7 G HN 0.635 nan 8.290 nan 0.000 0.565 8 T N 3.695 118.131 114.554 -0.197 0.000 2.775 8 T HA 0.452 4.808 4.350 0.010 0.000 0.287 8 T C -2.007 172.686 174.700 -0.012 0.000 0.909 8 T CA -0.312 61.736 62.100 -0.087 0.000 1.081 8 T CB 0.908 69.774 68.868 -0.004 0.000 0.891 8 T HN 0.415 nan 8.240 nan 0.000 0.544 9 P HA 0.313 nan 4.420 nan 0.000 0.274 9 P C -0.687 176.712 177.300 0.165 0.000 1.231 9 P CA -0.549 62.645 63.100 0.156 0.000 0.790 9 P CB 1.032 32.783 31.700 0.085 0.000 0.951 10 L N 2.248 123.596 121.223 0.209 0.000 2.313 10 L HA 0.311 4.657 4.340 0.010 0.000 0.283 10 L C 0.746 177.723 176.870 0.180 0.000 1.013 10 L CA -0.835 54.109 54.840 0.173 0.000 0.816 10 L CB 1.631 43.793 42.059 0.172 0.000 1.236 10 L HN 0.285 nan 8.230 nan 0.000 0.419 11 Q N 1.561 121.460 119.800 0.166 0.000 2.317 11 Q HA -0.014 4.331 4.340 0.010 0.000 0.229 11 Q C 0.623 176.741 176.000 0.196 0.000 0.984 11 Q CA -0.081 55.830 55.803 0.178 0.000 0.911 11 Q CB 1.206 30.042 28.738 0.162 0.000 1.217 11 Q HN 0.717 nan 8.270 nan 0.000 0.501 12 W N 1.608 122.890 121.300 -0.029 0.000 2.335 12 W HA -0.242 4.427 4.660 0.014 0.000 0.311 12 W C 0.968 177.472 176.519 -0.024 0.000 1.213 12 W CA 1.176 58.469 57.345 -0.086 0.000 1.274 12 W CB -0.143 29.178 29.460 -0.232 0.000 1.148 12 W HN 0.592 nan 8.180 nan 0.000 0.498 13 F N 1.745 121.666 119.950 -0.049 0.000 2.154 13 F HA -0.237 4.294 4.527 0.007 0.000 0.301 13 F C 2.268 177.962 175.800 -0.178 0.000 1.087 13 F CA 2.133 60.036 58.000 -0.162 0.000 1.274 13 F CB -1.271 37.734 39.000 0.008 0.000 1.009 13 F HN -0.099 nan 8.300 nan 0.000 0.485 14 E N -0.627 119.644 120.200 0.118 0.000 2.216 14 E HA -0.086 4.269 4.350 0.010 0.000 0.192 14 E C 2.353 178.994 176.600 0.068 0.000 0.988 14 E CA 1.163 57.614 56.400 0.086 0.000 0.834 14 E CB -0.414 29.368 29.700 0.137 0.000 0.772 14 E HN 0.350 nan 8.360 nan 0.000 0.479 15 S N 0.737 116.444 115.700 0.012 0.000 2.427 15 S HA -0.085 4.391 4.470 0.010 0.000 0.224 15 S C 1.943 176.504 174.600 -0.065 0.000 1.047 15 S CA 0.316 58.580 58.200 0.108 0.000 0.953 15 S CB -0.204 63.076 63.200 0.135 0.000 0.824 15 S HN 0.267 nan 8.310 nan 0.000 0.502 16 R N 1.624 121.816 120.500 -0.513 0.000 2.303 16 R HA -0.048 4.298 4.340 0.010 0.000 0.225 16 R C 1.964 178.037 176.300 -0.379 0.000 1.114 16 R CA 1.622 57.263 56.100 -0.766 0.000 1.007 16 R CB -1.529 27.854 30.300 -1.529 0.000 0.861 16 R HN 0.605 nan 8.270 nan 0.000 0.471 17 T N -3.003 111.335 114.554 -0.360 0.000 3.118 17 T HA -0.018 4.338 4.350 0.010 0.000 0.260 17 T C 0.766 175.192 174.700 -0.457 0.000 1.139 17 T CA 0.355 62.197 62.100 -0.431 0.000 1.085 17 T CB -0.135 68.413 68.868 -0.534 0.000 0.934 17 T HN 0.455 nan 8.240 nan 0.000 0.518 18 Y N 0.485 120.758 120.300 -0.045 0.000 2.453 18 Y HA 0.386 4.938 4.550 0.003 0.000 0.247 18 Y C 1.930 177.861 175.900 0.052 0.000 1.124 18 Y CA -1.010 57.110 58.100 0.034 0.000 1.243 18 Y CB -0.233 38.269 38.460 0.070 0.000 1.213 18 Y HN 0.063 nan 8.280 nan 0.000 0.523 19 N N 1.217 119.999 118.700 0.137 0.000 2.112 19 N HA -0.296 4.450 4.740 0.010 0.000 0.200 19 N C 1.742 177.314 175.510 0.103 0.000 1.011 19 N CA 2.173 55.288 53.050 0.108 0.000 0.891 19 N CB -0.370 38.168 38.487 0.084 0.000 1.060 19 N HN 0.417 nan 8.380 nan 0.000 0.478 20 E N -0.503 119.755 120.200 0.096 0.000 2.107 20 E HA -0.129 4.227 4.350 0.010 0.000 0.191 20 E C 1.910 178.566 176.600 0.094 0.000 0.982 20 E CA 0.888 57.341 56.400 0.088 0.000 0.809 20 E CB -0.219 29.521 29.700 0.067 0.000 0.756 20 E HN 0.592 nan 8.360 nan 0.000 0.459 21 H N -0.172 118.928 119.070 0.049 0.000 2.353 21 H HA -0.047 4.518 4.556 0.014 0.000 0.300 21 H C 1.787 177.064 175.328 -0.085 0.000 1.090 21 H CA 2.175 58.239 56.048 0.025 0.000 1.327 21 H CB -0.180 29.651 29.762 0.115 0.000 1.383 21 H HN 0.215 nan 8.280 nan 0.000 0.508 22 I N 0.185 120.639 120.570 -0.193 0.000 2.142 22 I HA -0.254 3.922 4.170 0.010 0.000 0.240 22 I C 2.728 178.722 176.117 -0.206 0.000 1.078 22 I CA 1.346 62.411 61.300 -0.391 0.000 1.343 22 I CB -0.346 37.598 38.000 -0.094 0.000 1.046 22 I HN 0.244 nan 8.210 nan 0.000 0.405 23 R N 0.765 121.272 120.500 0.012 0.000 2.094 23 R HA -0.213 4.133 4.340 0.010 0.000 0.239 23 R C 1.983 178.344 176.300 0.102 0.000 1.137 23 R CA 2.056 58.288 56.100 0.221 0.000 0.943 23 R CB -0.647 29.811 30.300 0.263 0.000 0.850 23 R HN 0.422 nan 8.270 nan 0.000 0.433 24 D N 0.392 120.779 120.400 -0.022 0.000 2.084 24 D HA -0.146 4.500 4.640 0.010 0.000 0.194 24 D C 1.899 178.145 176.300 -0.090 0.000 0.990 24 D CA 1.089 55.055 54.000 -0.057 0.000 0.826 24 D CB -0.237 40.535 40.800 -0.046 0.000 0.971 24 D HN 0.204 nan 8.370 nan 0.000 0.453 25 E N 0.345 120.417 120.200 -0.214 0.000 2.153 25 E HA -0.087 4.269 4.350 0.010 0.000 0.194 25 E C 2.191 178.782 176.600 -0.016 0.000 0.988 25 E CA 0.914 57.202 56.400 -0.186 0.000 0.811 25 E CB -0.415 28.998 29.700 -0.477 0.000 0.746 25 E HN 0.356 nan 8.360 nan 0.000 0.466 26 G N 1.339 110.155 108.800 0.027 0.000 2.394 26 G HA2 -0.159 3.806 3.960 0.010 0.000 0.215 26 G HA3 -0.159 3.806 3.960 0.010 0.000 0.215 26 G C 1.604 176.611 174.900 0.179 0.000 1.165 26 G CA 0.138 45.381 45.100 0.239 0.000 0.784 26 G HN 0.100 nan 8.290 nan 0.000 0.535 27 I N 1.410 121.995 120.570 0.025 0.000 2.142 27 I HA -0.099 4.076 4.170 0.010 0.000 0.240 27 I C 2.680 178.729 176.117 -0.114 0.000 1.078 27 I CA 0.986 62.192 61.300 -0.157 0.000 1.343 27 I CB -1.017 36.829 38.000 -0.256 0.000 1.046 27 I HN 0.177 nan 8.210 nan 0.000 0.405 28 E N 0.879 121.048 120.200 -0.052 0.000 2.068 28 E HA -0.290 4.066 4.350 0.010 0.000 0.207 28 E C 2.105 178.762 176.600 0.096 0.000 1.032 28 E CA 1.634 58.032 56.400 -0.004 0.000 0.839 28 E CB -0.699 29.051 29.700 0.083 0.000 0.758 28 E HN 0.602 nan 8.360 nan 0.000 0.457 29 Q N 0.104 120.005 119.800 0.167 0.000 2.077 29 Q HA -0.177 4.169 4.340 0.010 0.000 0.206 29 Q C 2.328 178.358 176.000 0.051 0.000 0.989 29 Q CA 1.261 57.188 55.803 0.207 0.000 0.853 29 Q CB -0.325 28.518 28.738 0.174 0.000 0.907 29 Q HN 0.137 nan 8.270 nan 0.000 0.418 30 L N 0.832 121.973 121.223 -0.137 0.000 1.963 30 L HA -0.251 4.095 4.340 0.010 0.000 0.220 30 L C 2.021 178.863 176.870 -0.047 0.000 1.076 30 L CA 1.779 56.423 54.840 -0.327 0.000 0.772 30 L CB -0.810 40.906 42.059 -0.571 0.000 0.892 30 L HN 0.264 nan 8.230 nan 0.000 0.435 31 L N -1.845 119.307 121.223 -0.118 0.000 2.030 31 L HA -0.368 3.977 4.340 0.010 0.000 0.222 31 L C 2.524 179.341 176.870 -0.089 0.000 1.082 31 L CA 2.048 56.802 54.840 -0.144 0.000 0.785 31 L CB -1.023 40.855 42.059 -0.302 0.000 0.895 31 L HN 0.311 nan 8.230 nan 0.000 0.439 32 Y N -0.359 119.952 120.300 0.018 0.000 2.145 32 Y HA -0.238 4.318 4.550 0.010 0.000 0.286 32 Y C 2.471 178.383 175.900 0.021 0.000 1.145 32 Y CA 1.448 59.560 58.100 0.020 0.000 1.148 32 Y CB -0.520 37.938 38.460 -0.003 0.000 0.981 32 Y HN 0.064 nan 8.280 nan 0.000 0.507 33 I N -1.207 119.436 120.570 0.123 0.000 2.113 33 I HA -0.388 3.788 4.170 0.010 0.000 0.242 33 I C 2.040 178.159 176.117 0.005 0.000 1.064 33 I CA 1.740 63.019 61.300 -0.035 0.000 1.320 33 I CB -0.632 37.238 38.000 -0.216 0.000 1.028 33 I HN 0.097 nan 8.210 nan 0.000 0.406 34 F N 0.507 120.498 119.950 0.068 0.000 2.134 34 F HA -0.255 4.277 4.527 0.009 0.000 0.299 34 F C 2.808 178.681 175.800 0.122 0.000 1.097 34 F CA 1.812 59.918 58.000 0.177 0.000 1.264 34 F CB -0.451 38.599 39.000 0.082 0.000 1.001 34 F HN 0.121 nan 8.300 nan 0.000 0.479 35 Q N -0.034 119.910 119.800 0.240 0.000 2.167 35 Q HA -0.154 4.192 4.340 0.010 0.000 0.202 35 Q C 2.152 178.236 176.000 0.139 0.000 0.970 35 Q CA 1.372 57.264 55.803 0.149 0.000 0.855 35 Q CB -0.122 28.664 28.738 0.080 0.000 0.911 35 Q HN 0.410 nan 8.270 nan 0.000 0.438 36 A N -0.319 122.581 122.820 0.134 0.000 1.984 36 A HA 0.241 4.567 4.320 0.010 0.000 0.214 36 A C 1.799 179.437 177.584 0.090 0.000 1.173 36 A CA 1.058 53.154 52.037 0.098 0.000 0.673 36 A CB -0.021 19.024 19.000 0.074 0.000 0.830 36 A HN 0.427 nan 8.150 nan 0.000 0.453 37 A N -1.510 121.376 122.820 0.109 0.000 2.358 37 A HA 0.460 4.786 4.320 0.010 0.000 0.223 37 A C 2.064 179.868 177.584 0.366 0.000 1.218 37 A CA 1.093 53.206 52.037 0.127 0.000 0.942 37 A CB -0.749 18.203 19.000 -0.081 0.000 1.005 37 A HN 0.652 nan 8.150 nan 0.000 0.514 38 G N 1.125 110.151 108.800 0.377 0.000 2.606 38 G HA2 -0.315 3.651 3.960 0.010 0.000 0.221 38 G HA3 -0.315 3.651 3.960 0.010 0.000 0.221 38 G C 1.350 176.373 174.900 0.203 0.000 1.152 38 G CA 1.376 46.676 45.100 0.332 0.000 0.765 38 G HN 0.535 nan 8.290 nan 0.000 0.595 39 K N 0.440 120.943 120.400 0.171 0.000 2.476 39 K HA 0.147 4.473 4.320 0.010 0.000 0.196 39 K C 0.617 177.289 176.600 0.120 0.000 1.025 39 K CA -0.389 55.966 56.287 0.112 0.000 1.138 39 K CB 0.242 32.791 32.500 0.082 0.000 0.860 39 K HN 0.233 nan 8.250 nan 0.000 0.515 40 R N 1.545 122.155 120.500 0.183 0.000 2.583 40 R HA -0.021 4.325 4.340 0.010 0.000 0.274 40 R C -0.185 176.194 176.300 0.131 0.000 0.998 40 R CA 0.532 56.728 56.100 0.160 0.000 1.081 40 R CB 0.218 30.648 30.300 0.217 0.000 0.940 40 R HN 0.037 nan 8.270 nan 0.000 0.413 41 D N 0.304 120.757 120.400 0.088 0.000 2.552 41 D HA 0.201 4.847 4.640 0.010 0.000 0.239 41 D C -0.380 175.949 176.300 0.048 0.000 1.139 41 D CA -0.746 53.291 54.000 0.062 0.000 0.914 41 D CB 1.061 41.884 40.800 0.039 0.000 1.461 41 D HN 0.535 nan 8.370 nan 0.000 0.462 42 N N 0.130 118.850 118.700 0.032 0.000 2.778 42 N HA -0.181 4.565 4.740 0.010 0.000 0.249 42 N C -1.056 174.455 175.510 0.003 0.000 1.069 42 N CA 0.799 53.856 53.050 0.013 0.000 0.831 42 N CB -0.649 37.844 38.487 0.009 0.000 1.142 42 N HN 0.406 nan 8.380 nan 0.000 0.573 43 D N 0.997 121.411 120.400 0.023 0.000 2.525 43 D HA 0.040 4.686 4.640 0.010 0.000 0.235 43 D C -1.785 174.472 176.300 -0.072 0.000 1.137 43 D CA -0.265 53.733 54.000 -0.003 0.000 0.868 43 D CB 0.379 41.214 40.800 0.058 0.000 1.180 43 D HN 0.224 nan 8.370 nan 0.000 0.465 44 P HA 0.100 nan 4.420 nan 0.000 0.278 44 P C -0.074 177.081 177.300 -0.241 0.000 1.266 44 P CA -0.790 62.143 63.100 -0.278 0.000 0.807 44 P CB 0.756 32.173 31.700 -0.471 0.000 1.094 45 L N 1.692 122.874 121.223 -0.068 0.000 2.400 45 L HA 0.225 4.571 4.340 0.010 0.000 0.262 45 L C -0.714 176.346 176.870 0.317 0.000 1.309 45 L CA -0.035 54.897 54.840 0.153 0.000 1.186 45 L CB -2.213 39.974 42.059 0.212 0.000 1.375 45 L HN 0.043 nan 8.230 nan 0.000 0.433 46 F N 3.419 123.566 119.950 0.328 0.000 2.382 46 F HA 0.548 5.081 4.527 0.010 0.000 0.331 46 F C 0.393 176.451 175.800 0.430 0.000 1.121 46 F CA -0.525 57.659 58.000 0.308 0.000 1.183 46 F CB 0.624 39.704 39.000 0.134 0.000 1.207 46 F HN 0.448 nan 8.300 nan 0.000 0.555 47 W N 0.323 121.789 121.300 0.276 0.000 2.989 47 W HA 0.682 5.348 4.660 0.010 0.000 0.344 47 W C -1.176 175.271 176.519 -0.121 0.000 1.233 47 W CA -1.746 55.612 57.345 0.020 0.000 1.187 47 W CB 1.163 30.636 29.460 0.022 0.000 1.443 47 W HN 0.829 nan 8.180 nan 0.000 0.573 48 G N 1.223 109.891 108.800 -0.220 0.000 2.579 48 G HA2 0.393 4.359 3.960 0.010 0.000 0.292 48 G HA3 0.393 4.359 3.960 0.010 0.000 0.292 48 G C -1.736 173.087 174.900 -0.128 0.000 1.484 48 G CA -0.700 44.084 45.100 -0.526 0.000 0.813 48 G HN 0.773 nan 8.290 nan 0.000 0.515 49 D N -0.388 119.980 120.400 -0.053 0.000 2.277 49 D HA 0.479 5.125 4.640 0.010 0.000 0.250 49 D C -0.726 175.579 176.300 0.009 0.000 1.032 49 D CA -0.372 53.669 54.000 0.067 0.000 0.947 49 D CB 2.790 43.672 40.800 0.136 0.000 1.159 49 D HN 0.327 nan 8.370 nan 0.000 0.460 50 E N 0.437 120.673 120.200 0.061 0.000 2.191 50 E HA 0.426 4.782 4.350 0.010 0.000 0.263 50 E C -0.772 175.852 176.600 0.039 0.000 0.881 50 E CA -0.676 55.756 56.400 0.055 0.000 0.757 50 E CB 2.167 31.928 29.700 0.102 0.000 1.147 50 E HN 0.316 nan 8.360 nan 0.000 0.414 51 L N 2.484 123.705 121.223 -0.002 0.000 2.330 51 L HA 0.503 4.849 4.340 0.010 0.000 0.271 51 L C -0.326 176.495 176.870 -0.081 0.000 1.013 51 L CA -0.580 54.197 54.840 -0.105 0.000 0.816 51 L CB 1.768 43.697 42.059 -0.216 0.000 1.287 51 L HN 0.514 nan 8.230 nan 0.000 0.435 52 E N 1.427 121.501 120.200 -0.209 0.000 2.293 52 E HA 0.509 4.864 4.350 0.010 0.000 0.270 52 E C -1.891 174.602 176.600 -0.177 0.000 0.879 52 E CA -0.589 55.787 56.400 -0.041 0.000 0.756 52 E CB 2.636 32.351 29.700 0.025 0.000 1.208 52 E HN 0.307 nan 8.360 nan 0.000 0.428 53 Y N 0.763 121.096 120.300 0.054 0.000 2.581 53 Y HA 0.517 5.073 4.550 0.010 0.000 0.345 53 Y C -0.202 175.758 175.900 0.101 0.000 1.036 53 Y CA -1.063 57.084 58.100 0.080 0.000 1.042 53 Y CB 2.022 40.534 38.460 0.086 0.000 1.289 53 Y HN 0.231 nan 8.280 nan 0.000 0.471 54 M N 2.558 122.348 119.600 0.317 0.000 2.197 54 M HA 0.407 4.893 4.480 0.010 0.000 0.301 54 M C -1.539 174.906 176.300 0.242 0.000 0.987 54 M CA -0.906 54.579 55.300 0.309 0.000 0.921 54 M CB 1.884 34.675 32.600 0.318 0.000 1.569 54 M HN 0.301 nan 8.290 nan 0.000 0.431 55 V N 4.716 124.754 119.914 0.207 0.000 2.408 55 V HA 0.285 4.411 4.120 0.010 0.000 0.267 55 V C -0.056 176.066 176.094 0.046 0.000 1.047 55 V CA -0.538 61.838 62.300 0.127 0.000 0.937 55 V CB 0.929 32.813 31.823 0.101 0.000 0.999 55 V HN 0.579 nan 8.190 nan 0.000 0.472 56 V N 3.950 123.888 119.914 0.040 0.000 2.459 56 V HA 0.396 4.522 4.120 0.010 0.000 0.295 56 V C -0.290 175.769 176.094 -0.059 0.000 1.029 56 V CA -0.595 61.658 62.300 -0.078 0.000 0.874 56 V CB 2.008 33.777 31.823 -0.091 0.000 0.985 56 V HN 0.911 nan 8.190 nan 0.000 0.438 57 D N 3.865 124.185 120.400 -0.133 0.000 2.412 57 D HA 0.319 4.965 4.640 0.010 0.000 0.224 57 D C -0.686 175.573 176.300 -0.068 0.000 1.093 57 D CA -0.385 53.600 54.000 -0.026 0.000 0.850 57 D CB 0.523 41.303 40.800 -0.034 0.000 1.046 57 D HN 0.268 nan 8.370 nan 0.000 0.507 58 F N 2.500 122.497 119.950 0.078 0.000 2.444 58 F HA 0.138 4.671 4.527 0.010 0.000 0.360 58 F C 1.135 177.037 175.800 0.170 0.000 1.106 58 F CA -0.488 57.606 58.000 0.158 0.000 1.170 58 F CB 0.766 39.840 39.000 0.123 0.000 1.113 58 F HN 0.231 nan 8.300 nan 0.000 0.521 59 D N 4.269 124.856 120.400 0.311 0.000 2.518 59 D HA 0.051 4.697 4.640 0.010 0.000 0.230 59 D C 0.695 177.093 176.300 0.163 0.000 1.138 59 D CA -0.139 53.973 54.000 0.187 0.000 0.964 59 D CB 0.209 41.064 40.800 0.092 0.000 1.011 59 D HN 0.483 nan 8.370 nan 0.000 0.517 60 D N 2.216 122.751 120.400 0.225 0.000 2.117 60 D HA -0.186 4.460 4.640 0.010 0.000 0.197 60 D C 1.599 177.871 176.300 -0.047 0.000 0.987 60 D CA 0.757 54.856 54.000 0.164 0.000 0.829 60 D CB 0.339 41.270 40.800 0.219 0.000 0.961 60 D HN 0.460 nan 8.370 nan 0.000 0.460 61 K N 0.644 121.041 120.400 -0.005 0.000 2.063 61 K HA -0.152 4.174 4.320 0.010 0.000 0.208 61 K C 1.551 178.104 176.600 -0.078 0.000 1.048 61 K CA 1.031 57.299 56.287 -0.032 0.000 0.928 61 K CB 0.225 32.723 32.500 -0.003 0.000 0.713 61 K HN -0.104 nan 8.250 nan 0.000 0.442 62 E N 0.667 120.820 120.200 -0.080 0.000 2.511 62 E HA -0.039 4.317 4.350 0.010 0.000 0.196 62 E C -0.228 176.255 176.600 -0.196 0.000 1.066 62 E CA 0.211 56.553 56.400 -0.097 0.000 0.871 62 E CB -0.106 29.567 29.700 -0.046 0.000 0.863 62 E HN 0.216 nan 8.360 nan 0.000 0.520 63 R N 0.898 121.150 120.500 -0.414 0.000 3.188 63 R HA -0.208 4.138 4.340 0.010 0.000 0.247 63 R C -0.481 175.535 176.300 -0.474 0.000 0.918 63 R CA 0.416 55.996 56.100 -0.866 0.000 0.629 63 R CB -1.756 28.216 30.300 -0.547 0.000 1.087 63 R HN 0.028 nan 8.270 nan 0.000 0.462 64 N N -0.427 118.156 118.700 -0.196 0.000 2.397 64 N HA 0.269 5.015 4.740 0.010 0.000 0.291 64 N C -1.539 174.111 175.510 0.234 0.000 1.065 64 N CA -0.471 52.637 53.050 0.096 0.000 0.884 64 N CB 1.971 40.476 38.487 0.031 0.000 1.551 64 N HN 0.101 nan 8.380 nan 0.000 0.487 65 S N 2.984 118.784 115.700 0.167 0.000 2.437 65 S HA 0.591 5.067 4.470 0.010 0.000 0.305 65 S C -0.275 174.351 174.600 0.043 0.000 1.109 65 S CA -0.550 57.593 58.200 -0.095 0.000 1.099 65 S CB 0.536 63.532 63.200 -0.340 0.000 1.004 65 S HN 0.517 nan 8.310 nan 0.000 0.475 66 M N 2.451 122.007 119.600 -0.074 0.000 2.761 66 M HA 0.520 5.006 4.480 0.010 0.000 0.305 66 M C -0.946 175.129 176.300 -0.375 0.000 1.235 66 M CA -0.737 54.488 55.300 -0.124 0.000 0.850 66 M CB 1.246 33.754 32.600 -0.153 0.000 1.744 66 M HN 0.339 nan 8.290 nan 0.000 0.480 67 L N 1.388 122.178 121.223 -0.723 0.000 2.331 67 L HA 0.198 4.544 4.340 0.010 0.000 0.278 67 L C -0.351 176.250 176.870 -0.448 0.000 1.106 67 L CA -0.336 54.031 54.840 -0.788 0.000 0.824 67 L CB 0.468 41.748 42.059 -1.299 0.000 1.142 67 L HN 0.573 nan 8.230 nan 0.000 0.443 68 D N 3.017 123.275 120.400 -0.237 0.000 2.365 68 D HA 0.139 4.784 4.640 0.010 0.000 0.237 68 D C 0.576 176.821 176.300 -0.093 0.000 1.190 68 D CA -0.393 53.523 54.000 -0.140 0.000 0.867 68 D CB 1.422 42.201 40.800 -0.034 0.000 1.050 68 D HN 0.275 nan 8.370 nan 0.000 0.491 69 V N 1.496 121.318 119.914 -0.154 0.000 3.421 69 V HA 0.169 4.295 4.120 0.010 0.000 0.316 69 V C 1.017 177.015 176.094 -0.160 0.000 1.347 69 V CA -0.160 62.068 62.300 -0.119 0.000 1.183 69 V CB -0.656 31.080 31.823 -0.144 0.000 1.092 69 V HN 0.604 nan 8.190 nan 0.000 0.433 70 C N -0.282 118.876 119.300 -0.236 0.000 3.364 70 C HA 0.363 4.829 4.460 0.010 0.000 0.340 70 C C 1.327 175.995 174.990 -0.536 0.000 1.336 70 C CA 0.015 58.813 59.018 -0.367 0.000 1.778 70 C CB -1.079 26.407 27.740 -0.424 0.000 2.398 70 C HN 0.749 nan 8.230 nan 0.000 0.667 71 H N 1.448 120.389 119.070 -0.216 0.000 2.591 71 H HA 0.101 4.663 4.556 0.010 0.000 0.302 71 H C 1.045 176.258 175.328 -0.192 0.000 1.163 71 H CA 0.082 55.964 56.048 -0.276 0.000 1.049 71 H CB -0.114 29.529 29.762 -0.198 0.000 1.543 71 H HN 0.530 nan 8.280 nan 0.000 0.523 72 D N 0.598 120.929 120.400 -0.115 0.000 2.349 72 D HA -0.139 4.507 4.640 0.010 0.000 0.224 72 D C 1.478 177.737 176.300 -0.069 0.000 1.029 72 D CA 0.185 54.142 54.000 -0.072 0.000 0.879 72 D CB 0.231 40.980 40.800 -0.085 0.000 0.906 72 D HN 0.548 nan 8.370 nan 0.000 0.528 73 K N 1.040 121.365 120.400 -0.124 0.000 2.283 73 K HA -0.072 4.254 4.320 0.010 0.000 0.202 73 K C 2.316 178.899 176.600 -0.028 0.000 1.048 73 K CA 0.279 56.504 56.287 -0.102 0.000 0.948 73 K CB -0.448 31.948 32.500 -0.174 0.000 0.742 73 K HN 0.124 nan 8.250 nan 0.000 0.458 74 I N 1.640 122.220 120.570 0.016 0.000 2.229 74 I HA -0.324 3.852 4.170 0.010 0.000 0.250 74 I C 1.965 178.071 176.117 -0.017 0.000 1.096 74 I CA 1.444 62.797 61.300 0.087 0.000 1.358 74 I CB 0.028 38.096 38.000 0.113 0.000 1.047 74 I HN 0.227 nan 8.210 nan 0.000 0.422 75 L N -0.331 120.900 121.223 0.014 0.000 2.291 75 L HA -0.142 4.204 4.340 0.010 0.000 0.214 75 L C 2.232 179.148 176.870 0.076 0.000 1.120 75 L CA 1.398 56.272 54.840 0.056 0.000 0.799 75 L CB -0.602 41.535 42.059 0.130 0.000 0.925 75 L HN 0.300 nan 8.230 nan 0.000 0.446 76 T N -1.717 112.869 114.554 0.053 0.000 2.976 76 T HA -0.048 4.308 4.350 0.010 0.000 0.257 76 T C 1.635 176.351 174.700 0.027 0.000 1.051 76 T CA 0.490 62.620 62.100 0.050 0.000 1.141 76 T CB 0.068 68.948 68.868 0.021 0.000 0.881 76 T HN 0.299 nan 8.240 nan 0.000 0.461 77 E N 1.451 121.659 120.200 0.014 0.000 2.031 77 E HA -0.038 4.317 4.350 0.010 0.000 0.193 77 E C 2.012 178.602 176.600 -0.016 0.000 0.994 77 E CA 0.929 57.335 56.400 0.010 0.000 0.800 77 E CB -0.402 29.323 29.700 0.042 0.000 0.752 77 E HN 0.364 nan 8.360 nan 0.000 0.447 78 L N 1.261 122.442 121.223 -0.070 0.000 2.447 78 L HA -0.163 4.183 4.340 0.010 0.000 0.225 78 L C 1.594 178.462 176.870 -0.004 0.000 1.148 78 L CA 0.606 55.384 54.840 -0.104 0.000 0.808 78 L CB -0.311 41.553 42.059 -0.326 0.000 0.928 78 L HN 0.176 nan 8.230 nan 0.000 0.448 79 N N -1.740 116.977 118.700 0.029 0.000 2.184 79 N HA 0.140 4.886 4.740 0.010 0.000 0.206 79 N C 0.996 176.535 175.510 0.048 0.000 1.151 79 N CA 0.226 53.313 53.050 0.062 0.000 0.878 79 N CB 0.797 39.343 38.487 0.099 0.000 1.014 79 N HN 0.243 nan 8.380 nan 0.000 0.512 80 M N 0.492 120.112 119.600 0.032 0.000 2.756 80 M HA 0.079 4.564 4.480 0.010 0.000 0.157 80 M C 1.849 178.161 176.300 0.020 0.000 1.614 80 M CA 0.471 55.786 55.300 0.026 0.000 1.662 80 M CB -1.236 31.376 32.600 0.021 0.000 0.832 80 M HN -0.064 nan 8.290 nan 0.000 0.677 81 E N 0.323 120.532 120.200 0.016 0.000 2.268 81 E HA -0.171 4.185 4.350 0.010 0.000 0.195 81 E C 0.035 176.645 176.600 0.017 0.000 0.995 81 E CA 1.305 57.714 56.400 0.015 0.000 0.836 81 E CB -0.338 29.371 29.700 0.015 0.000 0.763 81 E HN 0.429 nan 8.360 nan 0.000 0.491 82 D N 0.762 121.171 120.400 0.015 0.000 2.402 82 D HA 0.013 4.658 4.640 0.010 0.000 0.216 82 D C 1.414 177.724 176.300 0.016 0.000 1.128 82 D CA 0.372 54.382 54.000 0.016 0.000 0.833 82 D CB 0.523 41.330 40.800 0.012 0.000 0.971 82 D HN 0.174 nan 8.370 nan 0.000 0.503 83 S N 0.138 115.852 115.700 0.023 0.000 2.442 83 S HA -0.155 4.321 4.470 0.010 0.000 0.236 83 S C 1.955 176.574 174.600 0.032 0.000 1.007 83 S CA 1.745 59.967 58.200 0.036 0.000 0.965 83 S CB -0.032 63.191 63.200 0.039 0.000 0.773 83 S HN 0.214 nan 8.310 nan 0.000 0.504 84 S N 1.690 117.403 115.700 0.021 0.000 2.395 84 S HA 0.133 4.609 4.470 0.010 0.000 0.225 84 S C 1.900 176.506 174.600 0.010 0.000 1.027 84 S CA 0.719 58.928 58.200 0.014 0.000 0.965 84 S CB -0.870 62.335 63.200 0.008 0.000 0.812 84 S HN 0.528 nan 8.310 nan 0.000 0.482 85 L N 0.975 122.203 121.223 0.008 0.000 2.042 85 L HA -0.160 4.186 4.340 0.010 0.000 0.210 85 L C 2.881 179.760 176.870 0.015 0.000 1.076 85 L CA 1.289 56.126 54.840 -0.006 0.000 0.749 85 L CB -1.009 41.041 42.059 -0.014 0.000 0.893 85 L HN 0.452 nan 8.230 nan 0.000 0.432 86 C N -0.334 118.991 119.300 0.042 0.000 2.429 86 C HA -0.144 4.322 4.460 0.010 0.000 0.277 86 C C 2.688 177.711 174.990 0.054 0.000 1.262 86 C CA 0.692 59.759 59.018 0.081 0.000 1.733 86 C CB -0.679 27.134 27.740 0.122 0.000 2.010 86 C HN 0.504 nan 8.230 nan 0.000 0.483 87 E N 0.706 120.928 120.200 0.035 0.000 2.028 87 E HA -0.100 4.256 4.350 0.010 0.000 0.190 87 E C 2.411 179.020 176.600 0.015 0.000 0.984 87 E CA 1.037 57.450 56.400 0.022 0.000 0.800 87 E CB -0.348 29.361 29.700 0.015 0.000 0.758 87 E HN 0.570 nan 8.360 nan 0.000 0.448 88 A N 1.613 124.439 122.820 0.010 0.000 2.067 88 A HA -0.258 4.067 4.320 0.010 0.000 0.224 88 A C 1.700 179.293 177.584 0.016 0.000 1.172 88 A CA 1.761 53.801 52.037 0.005 0.000 0.662 88 A CB -0.428 18.568 19.000 -0.006 0.000 0.814 88 A HN 0.214 nan 8.150 nan 0.000 0.468 89 N N -1.514 117.202 118.700 0.026 0.000 2.184 89 N HA 0.059 4.805 4.740 0.010 0.000 0.206 89 N C -0.330 175.218 175.510 0.063 0.000 1.151 89 N CA 0.741 53.816 53.050 0.041 0.000 0.878 89 N CB 0.547 39.053 38.487 0.032 0.000 1.014 89 N HN 0.426 nan 8.380 nan 0.000 0.512 90 D N 0.838 121.268 120.400 0.050 0.000 2.800 90 D HA -0.146 4.500 4.640 0.010 0.000 0.232 90 D C -0.573 175.738 176.300 0.018 0.000 1.137 90 D CA 0.560 54.590 54.000 0.049 0.000 0.718 90 D CB -1.247 39.628 40.800 0.126 0.000 1.084 90 D HN 0.162 nan 8.370 nan 0.000 0.432 91 V N -3.475 116.446 119.914 0.012 0.000 3.074 91 V HA 0.948 5.074 4.120 0.010 0.000 0.314 91 V C -0.086 175.995 176.094 -0.020 0.000 1.117 91 V CA -0.108 62.169 62.300 -0.038 0.000 1.014 91 V CB 2.290 34.104 31.823 -0.014 0.000 1.057 91 V HN 0.255 nan 8.190 nan 0.000 0.438 92 S N 1.311 116.920 115.700 -0.151 0.000 2.548 92 S HA 0.832 5.307 4.470 0.010 0.000 0.276 92 S C -1.637 172.726 174.600 -0.395 0.000 1.129 92 S CA -0.370 57.762 58.200 -0.113 0.000 0.931 92 S CB 1.133 64.291 63.200 -0.070 0.000 1.068 92 S HN 0.636 nan 8.310 nan 0.000 0.480 93 F N 4.309 124.090 119.950 -0.281 0.000 2.480 93 F HA 0.633 5.166 4.527 0.009 0.000 0.329 93 F C 0.676 176.286 175.800 -0.317 0.000 1.091 93 F CA -0.482 57.318 58.000 -0.334 0.000 0.972 93 F CB 1.617 40.531 39.000 -0.143 0.000 1.150 93 F HN 0.554 nan 8.300 nan 0.000 0.467 94 H N 0.658 119.828 119.070 0.168 0.000 2.865 94 H HA 0.461 5.023 4.556 0.010 0.000 0.372 94 H C -2.793 172.597 175.328 0.102 0.000 1.173 94 H CA -2.507 53.606 56.048 0.108 0.000 1.147 94 H CB 1.617 31.418 29.762 0.066 0.000 1.805 94 H HN 0.208 nan 8.280 nan 0.000 0.553 95 P HA 0.255 nan 4.420 nan 0.000 0.281 95 P C -0.041 177.303 177.300 0.073 0.000 1.249 95 P CA -0.375 62.774 63.100 0.082 0.000 0.810 95 P CB 1.632 33.300 31.700 -0.055 0.000 1.008 96 E N 0.157 120.276 120.200 -0.135 0.000 2.378 96 E HA 0.147 4.503 4.350 0.010 0.000 0.265 96 E C 0.544 176.628 176.600 -0.860 0.000 0.932 96 E CA -0.862 55.395 56.400 -0.238 0.000 0.795 96 E CB 0.748 30.395 29.700 -0.089 0.000 1.296 96 E HN 0.355 nan 8.360 nan 0.000 0.438 97 Y N 1.297 121.080 120.300 -0.861 0.000 2.062 97 Y HA -0.191 4.364 4.550 0.009 0.000 0.276 97 Y C 1.138 176.612 175.900 -0.711 0.000 1.189 97 Y CA 2.344 59.888 58.100 -0.927 0.000 1.130 97 Y CB -0.456 37.832 38.460 -0.287 0.000 0.959 97 Y HN 0.495 nan 8.280 nan 0.000 0.499 98 G N 0.182 108.636 108.800 -0.577 0.000 2.361 98 G HA2 0.093 4.059 3.960 0.010 0.000 0.260 98 G HA3 0.093 4.059 3.960 0.010 0.000 0.260 98 G C 0.704 175.147 174.900 -0.762 0.000 1.261 98 G CA -0.267 44.324 45.100 -0.848 0.000 0.897 98 G HN 0.478 nan 8.290 nan 0.000 0.499 99 R N 1.644 121.842 120.500 -0.503 0.000 2.193 99 R HA -0.137 4.209 4.340 0.010 0.000 0.229 99 R C 1.265 177.447 176.300 -0.197 0.000 1.110 99 R CA 1.507 57.444 56.100 -0.272 0.000 0.988 99 R CB -0.144 30.069 30.300 -0.146 0.000 0.871 99 R HN 0.877 nan 8.270 nan 0.000 0.458 100 Y N -2.496 117.718 120.300 -0.143 0.000 2.468 100 Y HA 0.394 4.950 4.550 0.010 0.000 0.268 100 Y C 0.072 175.943 175.900 -0.048 0.000 1.177 100 Y CA -0.725 57.306 58.100 -0.116 0.000 1.265 100 Y CB 0.024 38.378 38.460 -0.176 0.000 1.103 100 Y HN -0.176 nan 8.280 nan 0.000 0.522 101 M N 1.890 121.237 119.600 -0.422 0.000 2.363 101 M HA 0.494 4.980 4.480 0.010 0.000 0.343 101 M C -1.100 175.167 176.300 -0.055 0.000 1.165 101 M CA -0.512 54.643 55.300 -0.241 0.000 1.046 101 M CB 2.195 34.557 32.600 -0.398 0.000 1.648 101 M HN 0.115 nan 8.290 nan 0.000 0.452 102 L N 1.556 122.836 121.223 0.096 0.000 2.334 102 L HA 0.614 4.960 4.340 0.010 0.000 0.273 102 L C -0.446 176.568 176.870 0.241 0.000 1.013 102 L CA -0.603 54.336 54.840 0.165 0.000 0.816 102 L CB 1.949 44.104 42.059 0.159 0.000 1.278 102 L HN 0.663 nan 8.230 nan 0.000 0.431 103 E N 1.612 121.922 120.200 0.183 0.000 2.266 103 E HA 0.813 5.169 4.350 0.010 0.000 0.268 103 E C -1.749 174.776 176.600 -0.126 0.000 0.879 103 E CA -0.700 55.782 56.400 0.137 0.000 0.762 103 E CB 2.489 32.278 29.700 0.148 0.000 1.199 103 E HN 0.696 nan 8.360 nan 0.000 0.422 104 A N 2.107 124.807 122.820 -0.199 0.000 2.547 104 A HA 0.687 5.012 4.320 0.010 0.000 0.297 104 A C -0.794 176.588 177.584 -0.336 0.000 1.056 104 A CA -0.399 51.273 52.037 -0.608 0.000 0.688 104 A CB 1.794 20.147 19.000 -1.078 0.000 1.282 104 A HN 0.633 nan 8.150 nan 0.000 0.400 105 T N -0.404 113.926 114.554 -0.374 0.000 2.865 105 T HA 0.871 5.227 4.350 0.010 0.000 0.294 105 T C -3.191 171.371 174.700 -0.230 0.000 1.119 105 T CA -2.079 59.893 62.100 -0.213 0.000 1.007 105 T CB 1.936 70.742 68.868 -0.104 0.000 1.225 105 T HN 0.458 nan 8.240 nan 0.000 0.515 106 P HA 0.217 nan 4.420 nan 0.000 0.268 106 P C 0.606 177.795 177.300 -0.185 0.000 1.208 106 P CA -0.159 62.812 63.100 -0.215 0.000 0.777 106 P CB 0.477 31.934 31.700 -0.404 0.000 0.875 107 A N 2.017 124.768 122.820 -0.115 0.000 2.016 107 A HA 0.042 4.368 4.320 0.010 0.000 0.217 107 A C 1.159 178.664 177.584 -0.131 0.000 1.162 107 A CA 1.203 53.186 52.037 -0.090 0.000 0.662 107 A CB -0.325 18.651 19.000 -0.041 0.000 0.812 107 A HN 0.555 nan 8.150 nan 0.000 0.450 108 S N 0.306 115.900 115.700 -0.177 0.000 2.513 108 S HA 0.557 5.033 4.470 0.010 0.000 0.299 108 S C -2.870 171.500 174.600 -0.383 0.000 1.087 108 S CA -1.208 56.841 58.200 -0.252 0.000 1.012 108 S CB 1.841 64.916 63.200 -0.207 0.000 1.044 108 S HN 0.215 nan 8.310 nan 0.000 0.485 109 P HA 0.118 nan 4.420 nan 0.000 0.269 109 P C -0.988 176.034 177.300 -0.464 0.000 1.209 109 P CA -0.243 62.520 63.100 -0.562 0.000 0.776 109 P CB 0.118 31.582 31.700 -0.393 0.000 0.876 110 Y N 1.275 121.347 120.300 -0.380 0.000 2.683 110 Y HA 0.142 4.698 4.550 0.010 0.000 0.340 110 Y C 0.935 176.849 175.900 0.023 0.000 1.245 110 Y CA -0.239 57.654 58.100 -0.344 0.000 1.485 110 Y CB -0.305 37.623 38.460 -0.885 0.000 1.328 110 Y HN 0.203 nan 8.280 nan 0.000 0.603 111 L N 4.820 126.264 121.223 0.369 0.000 2.298 111 L HA 0.434 4.780 4.340 0.010 0.000 0.284 111 L C -0.269 176.859 176.870 0.431 0.000 1.013 111 L CA -0.530 54.611 54.840 0.502 0.000 0.824 111 L CB -0.122 42.218 42.059 0.470 0.000 1.221 111 L HN 0.866 nan 8.230 nan 0.000 0.418 112 N N 2.392 121.415 118.700 0.538 0.000 1.324 112 N HA -0.358 4.388 4.740 0.010 0.000 0.111 112 N C -0.449 175.267 175.510 0.344 0.000 0.839 112 N CA 1.447 54.790 53.050 0.488 0.000 0.856 112 N CB -0.874 37.832 38.487 0.364 0.000 0.936 112 N HN 0.689 nan 8.380 nan 0.000 0.657 113 Y N 2.021 122.424 120.300 0.171 0.000 2.393 113 Y HA 0.332 4.888 4.550 0.010 0.000 0.338 113 Y C 1.376 177.381 175.900 0.175 0.000 1.029 113 Y CA -0.107 58.030 58.100 0.063 0.000 1.239 113 Y CB 0.451 39.086 38.460 0.291 0.000 1.170 113 Y HN 0.330 nan 8.280 nan 0.000 0.515 114 V N 3.394 123.044 119.914 -0.440 0.000 3.380 114 V HA 0.550 4.676 4.120 0.010 0.000 0.307 114 V C 0.988 176.877 176.094 -0.341 0.000 1.434 114 V CA 0.278 62.432 62.300 -0.243 0.000 1.075 114 V CB -0.477 31.253 31.823 -0.155 0.000 0.954 114 V HN 1.220 nan 8.190 nan 0.000 0.444 115 G N 1.746 110.011 108.800 -0.892 0.000 2.531 115 G HA2 -0.334 3.632 3.960 0.010 0.000 0.274 115 G HA3 -0.334 3.632 3.960 0.010 0.000 0.274 115 G C 0.801 175.674 174.900 -0.046 0.000 1.159 115 G CA 0.434 45.294 45.100 -0.400 0.000 0.969 115 G HN 0.757 nan 8.290 nan 0.000 0.554 116 S N 0.169 115.932 115.700 0.104 0.000 2.603 116 S HA 0.064 4.540 4.470 0.010 0.000 0.229 116 S C 1.486 176.131 174.600 0.074 0.000 0.972 116 S CA 1.339 59.635 58.200 0.160 0.000 0.935 116 S CB -0.191 63.100 63.200 0.153 0.000 0.769 116 S HN 0.599 nan 8.310 nan 0.000 0.536 117 Y N 2.143 122.379 120.300 -0.106 0.000 2.352 117 Y HA -0.102 4.454 4.550 0.010 0.000 0.292 117 Y C 1.879 177.651 175.900 -0.213 0.000 1.136 117 Y CA 0.548 58.566 58.100 -0.138 0.000 1.227 117 Y CB -0.395 37.972 38.460 -0.155 0.000 0.991 117 Y HN 0.072 nan 8.280 nan 0.000 0.545 118 V N 0.564 120.195 119.914 -0.472 0.000 2.255 118 V HA -0.349 3.777 4.120 0.010 0.000 0.247 118 V C 2.379 178.277 176.094 -0.327 0.000 1.051 118 V CA 2.431 64.401 62.300 -0.551 0.000 1.018 118 V CB -0.739 30.835 31.823 -0.414 0.000 0.641 118 V HN 0.469 nan 8.190 nan 0.000 0.445 119 E N -0.034 120.071 120.200 -0.158 0.000 2.047 119 E HA -0.183 4.173 4.350 0.010 0.000 0.191 119 E C 2.229 178.767 176.600 -0.103 0.000 0.987 119 E CA 1.660 58.027 56.400 -0.056 0.000 0.799 119 E CB -0.066 29.712 29.700 0.131 0.000 0.752 119 E HN 0.375 nan 8.360 nan 0.000 0.449 120 V N 2.389 122.218 119.914 -0.141 0.000 2.233 120 V HA -0.390 3.736 4.120 0.010 0.000 0.252 120 V C 2.526 178.454 176.094 -0.277 0.000 1.063 120 V CA 2.302 64.500 62.300 -0.171 0.000 1.032 120 V CB -0.933 30.812 31.823 -0.129 0.000 0.645 120 V HN 0.472 nan 8.190 nan 0.000 0.446 121 N N -0.355 117.998 118.700 -0.577 0.000 2.104 121 N HA -0.187 4.559 4.740 0.010 0.000 0.190 121 N C 1.881 177.279 175.510 -0.187 0.000 1.024 121 N CA 2.114 54.902 53.050 -0.437 0.000 0.853 121 N CB -0.153 37.975 38.487 -0.598 0.000 1.008 121 N HN 0.481 nan 8.380 nan 0.000 0.424 122 M N 0.539 120.050 119.600 -0.148 0.000 2.159 122 M HA -0.140 4.346 4.480 0.010 0.000 0.263 122 M C 2.189 178.488 176.300 -0.002 0.000 1.063 122 M CA 1.372 56.642 55.300 -0.050 0.000 1.110 122 M CB -0.164 32.411 32.600 -0.042 0.000 1.374 122 M HN 0.159 nan 8.290 nan 0.000 0.411 123 Q N -0.169 119.618 119.800 -0.021 0.000 2.167 123 Q HA -0.193 4.153 4.340 0.010 0.000 0.202 123 Q C 1.987 177.998 176.000 0.017 0.000 0.970 123 Q CA 1.192 57.001 55.803 0.010 0.000 0.855 123 Q CB 0.037 28.779 28.738 0.006 0.000 0.911 123 Q HN 0.287 nan 8.270 nan 0.000 0.438 124 K N 0.680 121.076 120.400 -0.006 0.000 2.057 124 K HA -0.100 4.226 4.320 0.010 0.000 0.206 124 K C 1.884 178.516 176.600 0.053 0.000 1.050 124 K CA 1.038 57.333 56.287 0.013 0.000 0.935 124 K CB 0.138 32.639 32.500 0.001 0.000 0.715 124 K HN 0.035 nan 8.250 nan 0.000 0.439 125 R N -0.289 120.229 120.500 0.030 0.000 2.083 125 R HA -0.132 4.214 4.340 0.010 0.000 0.237 125 R C 2.498 178.862 176.300 0.107 0.000 1.137 125 R CA 1.832 57.961 56.100 0.048 0.000 0.951 125 R CB -0.300 29.925 30.300 -0.123 0.000 0.851 125 R HN 0.152 nan 8.270 nan 0.000 0.434 126 R N 0.400 120.945 120.500 0.075 0.000 2.092 126 R HA -0.067 4.279 4.340 0.010 0.000 0.231 126 R C 2.177 178.520 176.300 0.071 0.000 1.119 126 R CA 1.290 57.431 56.100 0.068 0.000 0.970 126 R CB -0.132 30.240 30.300 0.119 0.000 0.864 126 R HN 0.238 nan 8.270 nan 0.000 0.440 127 A N 1.184 124.048 122.820 0.073 0.000 1.873 127 A HA -0.125 4.200 4.320 0.010 0.000 0.215 127 A C 2.115 179.746 177.584 0.079 0.000 1.186 127 A CA 1.252 53.328 52.037 0.065 0.000 0.616 127 A CB -0.516 18.505 19.000 0.035 0.000 0.823 127 A HN 0.309 nan 8.150 nan 0.000 0.442 128 I N -0.029 120.592 120.570 0.086 0.000 2.118 128 I HA -0.369 3.807 4.170 0.010 0.000 0.241 128 I C 3.003 179.133 176.117 0.022 0.000 1.070 128 I CA 1.360 62.721 61.300 0.101 0.000 1.327 128 I CB -0.476 37.586 38.000 0.103 0.000 1.034 128 I HN 0.380 nan 8.210 nan 0.000 0.405 129 A N 0.335 123.144 122.820 -0.020 0.000 1.908 129 A HA -0.249 4.077 4.320 0.010 0.000 0.218 129 A C 2.206 179.729 177.584 -0.102 0.000 1.181 129 A CA 1.936 53.896 52.037 -0.129 0.000 0.627 129 A CB -0.622 18.318 19.000 -0.100 0.000 0.818 129 A HN 0.508 nan 8.150 nan 0.000 0.445 130 E N -1.663 118.526 120.200 -0.018 0.000 2.072 130 E HA -0.183 4.172 4.350 0.010 0.000 0.191 130 E C 1.846 178.412 176.600 -0.056 0.000 0.985 130 E CA 1.265 57.655 56.400 -0.017 0.000 0.801 130 E CB -0.382 29.347 29.700 0.049 0.000 0.750 130 E HN 0.836 nan 8.360 nan 0.000 0.452 131 Y N 2.432 122.651 120.300 -0.136 0.000 2.014 131 Y HA -0.329 4.226 4.550 0.010 0.000 0.272 131 Y C 2.120 177.859 175.900 -0.268 0.000 1.164 131 Y CA 1.765 59.765 58.100 -0.165 0.000 1.114 131 Y CB 0.008 38.386 38.460 -0.137 0.000 0.961 131 Y HN -0.191 nan 8.280 nan 0.000 0.489 132 K N 0.487 120.389 120.400 -0.830 0.000 2.074 132 K HA -0.200 4.126 4.320 0.010 0.000 0.209 132 K C 2.104 178.019 176.600 -1.142 0.000 1.048 132 K CA 1.886 57.520 56.287 -1.089 0.000 0.926 132 K CB -0.615 31.434 32.500 -0.753 0.000 0.713 132 K HN 0.475 nan 8.250 nan 0.000 0.444 133 L N 1.240 122.081 121.223 -0.636 0.000 2.083 133 L HA -0.185 4.161 4.340 0.010 0.000 0.209 133 L C 2.687 179.323 176.870 -0.389 0.000 1.083 133 L CA 1.501 56.072 54.840 -0.448 0.000 0.752 133 L CB -0.583 41.347 42.059 -0.215 0.000 0.899 133 L HN 0.238 nan 8.230 nan 0.000 0.433 134 S N -1.260 114.234 115.700 -0.344 0.000 2.395 134 S HA -0.115 4.360 4.470 0.010 0.000 0.225 134 S C 1.798 176.249 174.600 -0.248 0.000 1.027 134 S CA 0.400 58.467 58.200 -0.222 0.000 0.965 134 S CB -0.223 62.895 63.200 -0.137 0.000 0.812 134 S HN 0.317 nan 8.310 nan 0.000 0.482 135 E N 1.358 121.309 120.200 -0.415 0.000 2.048 135 E HA -0.170 4.186 4.350 0.010 0.000 0.202 135 E C 1.931 178.414 176.600 -0.196 0.000 1.021 135 E CA 1.689 57.860 56.400 -0.382 0.000 0.825 135 E CB -0.679 28.636 29.700 -0.643 0.000 0.756 135 E HN 0.714 nan 8.360 nan 0.000 0.454 136 Y N 0.385 120.565 120.300 -0.200 0.000 2.224 136 Y HA -0.097 4.460 4.550 0.010 0.000 0.289 136 Y C 2.426 178.264 175.900 -0.104 0.000 1.146 136 Y CA 0.574 58.591 58.100 -0.139 0.000 1.182 136 Y CB -1.218 37.102 38.460 -0.234 0.000 0.983 136 Y HN 0.043 nan 8.280 nan 0.000 0.524 137 A N 0.051 122.860 122.820 -0.018 0.000 1.969 137 A HA -0.157 4.169 4.320 0.010 0.000 0.218 137 A C 2.369 179.962 177.584 0.015 0.000 1.169 137 A CA 1.325 53.357 52.037 -0.009 0.000 0.635 137 A CB -0.449 18.519 19.000 -0.054 0.000 0.810 137 A HN 0.382 nan 8.150 nan 0.000 0.445 138 R N -0.773 119.722 120.500 -0.010 0.000 2.062 138 R HA -0.084 4.262 4.340 0.010 0.000 0.226 138 R C 2.497 178.809 176.300 0.020 0.000 1.125 138 R CA 1.504 57.601 56.100 -0.004 0.000 0.966 138 R CB -0.332 29.951 30.300 -0.029 0.000 0.861 138 R HN 0.675 nan 8.270 nan 0.000 0.433 139 Q N 0.546 120.368 119.800 0.037 0.000 2.030 139 Q HA -0.199 4.147 4.340 0.010 0.000 0.204 139 Q C 1.647 177.685 176.000 0.063 0.000 0.986 139 Q CA 1.687 57.522 55.803 0.053 0.000 0.843 139 Q CB -0.116 28.675 28.738 0.087 0.000 0.904 139 Q HN 0.262 nan 8.270 nan 0.000 0.420 140 D N -0.143 120.317 120.400 0.099 0.000 2.123 140 D HA -0.134 4.512 4.640 0.010 0.000 0.196 140 D C 2.010 178.352 176.300 0.071 0.000 0.992 140 D CA 1.096 55.166 54.000 0.116 0.000 0.833 140 D CB -0.348 40.579 40.800 0.212 0.000 0.954 140 D HN 0.055 nan 8.370 nan 0.000 0.455 141 S N -0.184 115.550 115.700 0.057 0.000 2.353 141 S HA -0.241 4.235 4.470 0.010 0.000 0.222 141 S C 2.146 176.758 174.600 0.021 0.000 1.035 141 S CA 2.631 60.852 58.200 0.035 0.000 1.025 141 S CB -0.200 63.015 63.200 0.025 0.000 0.902 141 S HN 0.391 nan 8.310 nan 0.000 0.440 142 K N 0.750 121.161 120.400 0.018 0.000 2.209 142 K HA -0.007 4.319 4.320 0.010 0.000 0.204 142 K C 1.356 177.960 176.600 0.007 0.000 1.048 142 K CA 1.876 58.169 56.287 0.010 0.000 0.940 142 K CB -1.127 31.379 32.500 0.009 0.000 0.729 142 K HN 0.797 nan 8.250 nan 0.000 0.451 143 N N 0.222 118.929 118.700 0.011 0.000 2.270 143 N HA 0.032 4.778 4.740 0.010 0.000 0.198 143 N C -0.249 175.254 175.510 -0.012 0.000 1.117 143 N CA -0.058 52.992 53.050 -0.001 0.000 0.845 143 N CB 0.294 38.781 38.487 -0.000 0.000 0.980 143 N HN 0.447 nan 8.380 nan 0.000 0.486 144 N N 1.248 119.945 118.700 -0.005 0.000 2.614 144 N HA -0.166 4.580 4.740 0.010 0.000 0.276 144 N C -1.493 173.994 175.510 -0.038 0.000 1.119 144 N CA 0.723 53.765 53.050 -0.014 0.000 0.742 144 N CB -0.794 37.681 38.487 -0.020 0.000 0.900 144 N HN 0.288 nan 8.380 nan 0.000 0.549 145 L N 0.726 121.933 121.223 -0.026 0.000 2.341 145 L HA 0.414 4.760 4.340 0.010 0.000 0.254 145 L C 0.268 177.119 176.870 -0.031 0.000 1.040 145 L CA -1.383 53.396 54.840 -0.102 0.000 0.837 145 L CB 1.142 43.151 42.059 -0.084 0.000 1.425 145 L HN 0.363 nan 8.230 nan 0.000 0.414 146 H N -0.774 118.301 119.070 0.009 0.000 1.866 146 H HA -0.146 4.415 4.556 0.010 0.000 0.324 146 H C -0.103 175.246 175.328 0.035 0.000 0.849 146 H CA 0.153 56.217 56.048 0.027 0.000 1.069 146 H CB -1.242 28.561 29.762 0.070 0.000 1.560 146 H HN 0.184 nan 8.280 nan 0.000 0.300 147 V N 1.126 121.077 119.914 0.063 0.000 2.715 147 V HA 0.356 4.482 4.120 0.010 0.000 0.299 147 V C 1.529 177.661 176.094 0.063 0.000 1.054 147 V CA 1.150 63.481 62.300 0.052 0.000 1.077 147 V CB 0.934 32.768 31.823 0.018 0.000 0.972 147 V HN 1.088 nan 8.190 nan 0.000 0.484 148 G N 4.200 113.037 108.800 0.061 0.000 2.153 148 G HA2 -0.219 3.747 3.960 0.010 0.000 0.252 148 G HA3 -0.219 3.747 3.960 0.010 0.000 0.252 148 G C 0.283 175.239 174.900 0.093 0.000 0.994 148 G CA 0.404 45.542 45.100 0.064 0.000 0.698 148 G HN 0.992 nan 8.290 nan 0.000 0.521 149 S N -0.703 115.062 115.700 0.109 0.000 2.501 149 S HA 0.776 5.252 4.470 0.010 0.000 0.301 149 S C 0.148 174.816 174.600 0.114 0.000 1.096 149 S CA -0.661 57.618 58.200 0.132 0.000 1.063 149 S CB 1.822 65.120 63.200 0.164 0.000 1.042 149 S HN 0.573 nan 8.310 nan 0.000 0.494 150 R N 1.976 122.562 120.500 0.144 0.000 2.507 150 R HA 0.364 4.710 4.340 0.010 0.000 0.298 150 R C -1.335 175.067 176.300 0.169 0.000 1.087 150 R CA -0.148 56.026 56.100 0.123 0.000 0.917 150 R CB 0.866 31.241 30.300 0.125 0.000 1.173 150 R HN 0.594 nan 8.270 nan 0.000 0.472 151 S N 2.600 118.342 115.700 0.071 0.000 2.499 151 S HA 0.494 4.970 4.470 0.010 0.000 0.279 151 S C -0.667 173.990 174.600 0.095 0.000 1.219 151 S CA -0.500 57.744 58.200 0.073 0.000 1.062 151 S CB 1.616 64.792 63.200 -0.040 0.000 0.978 151 S HN 0.333 nan 8.310 nan 0.000 0.489 152 V N 5.106 125.131 119.914 0.185 0.000 2.841 152 V HA 0.510 4.636 4.120 0.010 0.000 0.310 152 V C -2.596 173.613 176.094 0.193 0.000 1.090 152 V CA -2.218 60.198 62.300 0.193 0.000 0.930 152 V CB 2.078 34.065 31.823 0.274 0.000 1.014 152 V HN 0.614 nan 8.190 nan 0.000 0.425 153 P HA 0.535 nan 4.420 nan 0.000 0.297 153 P C -1.247 176.201 177.300 0.246 0.000 1.319 153 P CA -0.303 62.917 63.100 0.200 0.000 0.810 153 P CB 1.050 32.834 31.700 0.141 0.000 0.947 154 L N 2.929 124.301 121.223 0.249 0.000 2.362 154 L HA 0.437 4.783 4.340 0.010 0.000 0.275 154 L C 0.510 177.487 176.870 0.177 0.000 0.998 154 L CA -0.656 54.303 54.840 0.198 0.000 0.820 154 L CB 2.243 44.409 42.059 0.179 0.000 1.270 154 L HN 0.297 nan 8.230 nan 0.000 0.415 155 T N 1.207 115.809 114.554 0.081 0.000 3.688 155 T HA 0.466 4.821 4.350 0.010 0.000 0.307 155 T C -0.073 174.645 174.700 0.030 0.000 1.382 155 T CA -0.424 61.652 62.100 -0.040 0.000 1.136 155 T CB -0.658 68.092 68.868 -0.197 0.000 1.207 155 T HN 0.242 nan 8.240 nan 0.000 0.854 156 L N 1.612 122.896 121.223 0.101 0.000 2.357 156 L HA 0.366 4.712 4.340 0.010 0.000 0.273 156 L C 1.736 178.675 176.870 0.116 0.000 1.080 156 L CA -0.725 54.200 54.840 0.142 0.000 0.803 156 L CB 1.130 43.299 42.059 0.184 0.000 1.174 156 L HN 0.401 nan 8.230 nan 0.000 0.443 157 T N 0.644 115.258 114.554 0.099 0.000 2.809 157 T HA -0.014 4.342 4.350 0.010 0.000 0.260 157 T C 0.189 174.961 174.700 0.120 0.000 1.039 157 T CA 0.734 62.890 62.100 0.093 0.000 1.141 157 T CB 0.239 69.146 68.868 0.065 0.000 0.869 157 T HN 0.297 nan 8.240 nan 0.000 0.437 158 V N 0.900 120.866 119.914 0.088 0.000 2.680 158 V HA 0.625 4.751 4.120 0.010 0.000 0.309 158 V C -1.590 174.566 176.094 0.102 0.000 1.052 158 V CA -1.456 60.880 62.300 0.060 0.000 0.908 158 V CB 1.674 33.361 31.823 -0.226 0.000 1.001 158 V HN 0.350 nan 8.190 nan 0.000 0.431 159 F N 8.805 128.760 119.950 0.010 0.000 2.413 159 F HA 0.553 5.086 4.527 0.010 0.000 0.359 159 F C -1.688 174.072 175.800 -0.067 0.000 1.122 159 F CA -1.987 55.991 58.000 -0.037 0.000 1.160 159 F CB 1.873 40.836 39.000 -0.061 0.000 1.146 159 F HN 0.435 nan 8.300 nan 0.000 0.514 160 P HA -0.088 nan 4.420 nan 0.000 0.222 160 P C 0.453 177.495 177.300 -0.431 0.000 1.147 160 P CA 1.313 64.118 63.100 -0.490 0.000 0.790 160 P CB 0.161 31.566 31.700 -0.492 0.000 0.780 161 R N -1.207 118.892 120.500 -0.669 0.000 2.831 161 R HA 0.290 4.636 4.340 0.010 0.000 0.337 161 R C 0.160 176.472 176.300 0.021 0.000 1.200 161 R CA -0.654 55.313 56.100 -0.221 0.000 1.088 161 R CB -0.434 29.786 30.300 -0.133 0.000 1.397 161 R HN 0.157 nan 8.270 nan 0.000 0.581 162 M N 0.072 119.720 119.600 0.080 0.000 2.248 162 M HA 0.116 4.602 4.480 0.010 0.000 0.345 162 M C 1.116 177.078 176.300 -0.563 0.000 1.243 162 M CA 1.123 56.353 55.300 -0.118 0.000 1.090 162 M CB 0.739 33.415 32.600 0.127 0.000 1.683 162 M HN 0.467 nan 8.290 nan 0.000 0.450 163 G N 3.207 110.966 108.800 -1.735 0.000 2.203 163 G HA2 -0.252 3.714 3.960 0.010 0.000 0.263 163 G HA3 -0.252 3.714 3.960 0.010 0.000 0.263 163 G C 0.087 174.812 174.900 -0.291 0.000 1.012 163 G CA 0.304 44.875 45.100 -0.882 0.000 0.749 163 G HN 0.861 nan 8.290 nan 0.000 0.512 164 C N 0.058 119.097 119.300 -0.435 0.000 2.349 164 C HA 0.685 5.151 4.460 0.010 0.000 0.361 164 C C -1.660 173.455 174.990 0.208 0.000 1.189 164 C CA -1.465 57.549 59.018 -0.006 0.000 2.155 164 C CB 1.521 29.241 27.740 -0.034 0.000 2.336 164 C HN 0.368 nan 8.230 nan 0.000 0.540 165 P HA 0.156 nan 4.420 nan 0.000 0.268 165 P C -0.400 177.050 177.300 0.250 0.000 1.204 165 P CA 0.868 64.123 63.100 0.258 0.000 0.768 165 P CB 0.204 32.007 31.700 0.172 0.000 0.842 166 D N 0.695 121.241 120.400 0.243 0.000 2.800 166 D HA -0.221 4.424 4.640 0.010 0.000 0.232 166 D C 0.388 176.788 176.300 0.167 0.000 1.137 166 D CA 0.872 54.960 54.000 0.147 0.000 0.718 166 D CB -1.702 39.156 40.800 0.097 0.000 1.084 166 D HN 0.593 nan 8.370 nan 0.000 0.432 167 F N -0.423 119.542 119.950 0.026 0.000 2.698 167 F HA 0.212 4.745 4.527 0.010 0.000 0.295 167 F C 0.826 176.543 175.800 -0.139 0.000 1.124 167 F CA -0.599 57.420 58.000 0.032 0.000 1.426 167 F CB 0.169 39.255 39.000 0.143 0.000 1.120 167 F HN 0.022 nan 8.300 nan 0.000 0.583 168 I N 0.242 120.298 120.570 -0.856 0.000 2.562 168 I HA 0.383 4.559 4.170 0.010 0.000 0.301 168 I C -0.205 175.698 176.117 -0.357 0.000 1.003 168 I CA -1.297 59.557 61.300 -0.744 0.000 1.127 168 I CB 1.431 38.876 38.000 -0.925 0.000 1.304 168 I HN 0.049 nan 8.210 nan 0.000 0.446 169 N N 6.142 124.681 118.700 -0.268 0.000 3.243 169 N HA 0.257 5.003 4.740 0.010 0.000 0.310 169 N C -0.844 174.616 175.510 -0.084 0.000 1.313 169 N CA 0.060 53.038 53.050 -0.119 0.000 1.204 169 N CB -0.061 38.387 38.487 -0.066 0.000 1.483 169 N HN 0.744 nan 8.380 nan 0.000 0.553 170 I N -0.081 120.415 120.570 -0.124 0.000 2.478 170 I HA 0.243 4.419 4.170 0.010 0.000 0.287 170 I C 0.200 176.270 176.117 -0.078 0.000 1.042 170 I CA -0.947 60.294 61.300 -0.099 0.000 1.067 170 I CB 1.814 39.736 38.000 -0.131 0.000 1.233 170 I HN 0.227 nan 8.210 nan 0.000 0.431 171 K N 3.701 124.070 120.400 -0.051 0.000 2.412 171 K HA 0.084 4.410 4.320 0.010 0.000 0.281 171 K C 0.386 176.984 176.600 -0.004 0.000 1.027 171 K CA 0.089 56.361 56.287 -0.026 0.000 0.989 171 K CB 0.043 32.529 32.500 -0.024 0.000 0.935 171 K HN 0.809 nan 8.250 nan 0.000 0.475 172 D N 1.940 122.353 120.400 0.022 0.000 2.737 172 D HA -0.113 4.533 4.640 0.010 0.000 0.238 172 D C -1.043 175.310 176.300 0.088 0.000 1.157 172 D CA 1.019 55.063 54.000 0.074 0.000 0.694 172 D CB -0.156 40.692 40.800 0.080 0.000 1.021 172 D HN 0.472 nan 8.370 nan 0.000 0.420 173 P HA -0.034 nan 4.420 nan 0.000 0.236 173 P C 1.083 178.324 177.300 -0.099 0.000 1.177 173 P CA 0.677 63.726 63.100 -0.086 0.000 0.773 173 P CB -0.218 31.280 31.700 -0.337 0.000 0.878 174 W N 1.484 122.876 121.300 0.153 0.000 3.388 174 W HA 0.072 4.737 4.660 0.009 0.000 0.324 174 W C 1.419 178.056 176.519 0.196 0.000 1.250 174 W CA -0.415 57.068 57.345 0.229 0.000 1.809 174 W CB -0.463 29.171 29.460 0.291 0.000 1.083 174 W HN 0.033 nan 8.180 nan 0.000 0.685 175 N N 0.598 119.513 118.700 0.357 0.000 2.461 175 N HA -0.120 4.626 4.740 0.010 0.000 0.188 175 N C 0.353 175.994 175.510 0.218 0.000 1.134 175 N CA 0.882 54.088 53.050 0.260 0.000 0.878 175 N CB -0.650 37.954 38.487 0.195 0.000 0.972 175 N HN 0.194 nan 8.380 nan 0.000 0.456 176 H N -2.420 116.657 119.070 0.011 0.000 2.960 176 H HA 0.578 5.139 4.556 0.009 0.000 0.303 176 H C -1.123 174.099 175.328 -0.177 0.000 1.412 176 H CA -0.974 55.010 56.048 -0.106 0.000 1.227 176 H CB 0.610 30.346 29.762 -0.044 0.000 1.912 176 H HN -0.191 nan 8.280 nan 0.000 0.583 177 K N 0.714 120.958 120.400 -0.259 0.000 2.156 177 K HA 0.204 4.530 4.320 0.010 0.000 0.250 177 K C -0.297 176.400 176.600 0.161 0.000 0.955 177 K CA -0.934 55.212 56.287 -0.236 0.000 0.855 177 K CB 0.969 33.301 32.500 -0.280 0.000 1.101 177 K HN 0.649 nan 8.250 nan 0.000 0.434 178 N N 1.703 120.697 118.700 0.489 0.000 3.083 178 N HA 0.099 4.845 4.740 0.010 0.000 0.260 178 N C 0.125 175.812 175.510 0.294 0.000 1.163 178 N CA -0.338 52.942 53.050 0.382 0.000 1.060 178 N CB 1.116 39.863 38.487 0.434 0.000 1.345 178 N HN 0.556 nan 8.380 nan 0.000 0.515 179 A N 0.779 123.732 122.820 0.222 0.000 2.172 179 A HA 0.113 4.439 4.320 0.010 0.000 0.216 179 A C 1.990 179.516 177.584 -0.096 0.000 1.154 179 A CA 1.252 53.295 52.037 0.009 0.000 0.701 179 A CB -0.282 18.800 19.000 0.138 0.000 0.789 179 A HN 0.654 nan 8.150 nan 0.000 0.465 180 A N 0.089 122.913 122.820 0.006 0.000 1.850 180 A HA 0.057 4.383 4.320 0.010 0.000 0.212 180 A C 2.488 180.073 177.584 0.002 0.000 1.208 180 A CA 1.762 53.811 52.037 0.021 0.000 0.609 180 A CB -0.826 18.218 19.000 0.074 0.000 0.860 180 A HN 0.827 nan 8.150 nan 0.000 0.448 181 S N -1.369 114.358 115.700 0.046 0.000 2.406 181 S HA 0.007 4.483 4.470 0.010 0.000 0.224 181 S C 1.037 175.626 174.600 -0.019 0.000 1.030 181 S CA 0.724 58.959 58.200 0.057 0.000 0.958 181 S CB -0.295 62.992 63.200 0.144 0.000 0.811 181 S HN 0.493 nan 8.310 nan 0.000 0.489 182 R N 0.838 121.291 120.500 -0.078 0.000 3.758 182 R HA -0.122 4.224 4.340 0.010 0.000 0.299 182 R C -0.084 176.285 176.300 0.115 0.000 1.182 182 R CA 0.692 56.689 56.100 -0.171 0.000 0.809 182 R CB -2.560 27.415 30.300 -0.542 0.000 1.249 182 R HN 0.511 nan 8.270 nan 0.000 0.497 183 S N -0.068 115.754 115.700 0.203 0.000 2.580 183 S HA 0.269 4.745 4.470 0.010 0.000 0.274 183 S C 1.628 176.285 174.600 0.095 0.000 1.329 183 S CA -0.699 57.618 58.200 0.196 0.000 1.036 183 S CB 0.813 64.201 63.200 0.314 0.000 0.919 183 S HN 0.348 nan 8.310 nan 0.000 0.515 184 L N 3.099 124.184 121.223 -0.229 0.000 2.261 184 L HA -0.091 4.254 4.340 0.010 0.000 0.216 184 L C 0.787 177.365 176.870 -0.486 0.000 1.114 184 L CA 1.529 55.914 54.840 -0.758 0.000 0.777 184 L CB -0.424 40.748 42.059 -1.478 0.000 0.910 184 L HN 0.741 nan 8.230 nan 0.000 0.440 185 F N -2.364 117.870 119.950 0.474 0.000 2.819 185 F HA 0.254 4.787 4.527 0.010 0.000 0.325 185 F C 0.593 176.723 175.800 0.549 0.000 1.041 185 F CA -0.363 57.996 58.000 0.598 0.000 1.184 185 F CB 0.418 39.712 39.000 0.490 0.000 1.019 185 F HN -0.284 nan 8.300 nan 0.000 0.590 186 L N 3.310 124.886 121.223 0.589 0.000 2.301 186 L HA 0.448 4.794 4.340 0.010 0.000 0.278 186 L C -2.624 174.381 176.870 0.225 0.000 1.022 186 L CA -1.947 53.076 54.840 0.305 0.000 0.854 186 L CB 1.083 43.203 42.059 0.101 0.000 1.226 186 L HN -0.327 nan 8.230 nan 0.000 0.429 187 P HA 0.006 nan 4.420 nan 0.000 0.265 187 P C 0.122 177.408 177.300 -0.023 0.000 1.193 187 P CA -0.116 62.858 63.100 -0.211 0.000 0.765 187 P CB 0.687 32.077 31.700 -0.517 0.000 0.823 188 D N 1.868 122.296 120.400 0.046 0.000 2.397 188 D HA -0.169 4.477 4.640 0.010 0.000 0.219 188 D C 1.125 177.422 176.300 -0.005 0.000 0.975 188 D CA 1.199 55.227 54.000 0.047 0.000 0.940 188 D CB -0.138 40.710 40.800 0.079 0.000 0.884 188 D HN 0.490 nan 8.370 nan 0.000 0.505 189 E N -0.606 119.572 120.200 -0.038 0.000 2.418 189 E HA -0.078 4.278 4.350 0.010 0.000 0.197 189 E C 2.161 178.712 176.600 -0.082 0.000 1.026 189 E CA 0.072 56.434 56.400 -0.065 0.000 0.862 189 E CB 0.092 29.741 29.700 -0.086 0.000 0.799 189 E HN 0.305 nan 8.360 nan 0.000 0.518 190 V N -0.917 118.966 119.914 -0.052 0.000 2.913 190 V HA -0.053 4.073 4.120 0.010 0.000 0.260 190 V C 1.000 177.038 176.094 -0.093 0.000 1.098 190 V CA 0.700 63.020 62.300 0.033 0.000 1.121 190 V CB -0.728 31.176 31.823 0.136 0.000 0.714 190 V HN 0.059 nan 8.190 nan 0.000 0.487 191 I N 2.430 122.885 120.570 -0.192 0.000 2.441 191 I HA 0.203 4.379 4.170 0.010 0.000 0.287 191 I C 0.704 176.636 176.117 -0.307 0.000 1.049 191 I CA -0.129 60.924 61.300 -0.412 0.000 1.381 191 I CB 0.344 38.160 38.000 -0.307 0.000 1.409 191 I HN 0.210 nan 8.210 nan 0.000 0.523 192 N N 5.804 124.248 118.700 -0.427 0.000 2.407 192 N HA -0.027 4.719 4.740 0.010 0.000 0.250 192 N C 0.964 176.464 175.510 -0.016 0.000 1.236 192 N CA 0.302 53.215 53.050 -0.228 0.000 0.879 192 N CB 0.805 39.080 38.487 -0.355 0.000 1.088 192 N HN 0.540 nan 8.380 nan 0.000 0.450 193 R N 1.365 121.857 120.500 -0.013 0.000 2.152 193 R HA -0.054 4.292 4.340 0.010 0.000 0.232 193 R C 0.272 176.589 176.300 0.028 0.000 1.117 193 R CA 0.732 56.812 56.100 -0.033 0.000 0.981 193 R CB -0.262 29.964 30.300 -0.124 0.000 0.870 193 R HN 0.613 nan 8.270 nan 0.000 0.451 194 H N 1.616 120.771 119.070 0.141 0.000 3.184 194 H HA -0.049 4.513 4.556 0.009 0.000 0.274 194 H C 1.905 177.301 175.328 0.112 0.000 0.962 194 H CA 0.367 56.500 56.048 0.140 0.000 1.441 194 H CB 0.718 30.622 29.762 0.235 0.000 1.518 194 H HN 0.020 nan 8.280 nan 0.000 0.539 195 V N 2.654 122.623 119.914 0.092 0.000 2.295 195 V HA -0.428 3.698 4.120 0.010 0.000 0.262 195 V C 2.440 178.575 176.094 0.068 0.000 1.098 195 V CA 2.512 64.831 62.300 0.031 0.000 1.095 195 V CB -0.699 31.064 31.823 -0.099 0.000 0.704 195 V HN 0.761 nan 8.190 nan 0.000 0.454 196 R N -0.310 120.210 120.500 0.033 0.000 2.119 196 R HA -0.189 4.157 4.340 0.010 0.000 0.246 196 R C 2.106 178.361 176.300 -0.076 0.000 1.146 196 R CA 2.610 58.694 56.100 -0.028 0.000 0.962 196 R CB -0.378 29.782 30.300 -0.234 0.000 0.863 196 R HN 0.619 nan 8.270 nan 0.000 0.442 197 F N 0.477 120.532 119.950 0.175 0.000 2.118 197 F HA 0.035 4.568 4.527 0.011 0.000 0.293 197 F C -0.723 175.183 175.800 0.177 0.000 1.102 197 F CA 0.548 58.657 58.000 0.181 0.000 1.247 197 F CB -1.331 37.683 39.000 0.023 0.000 1.017 197 F HN 0.137 nan 8.300 nan 0.000 0.475 198 P HA -0.144 nan 4.420 nan 0.000 0.219 198 P C 1.233 178.636 177.300 0.172 0.000 1.150 198 P CA 1.423 64.633 63.100 0.184 0.000 0.814 198 P CB -0.105 31.663 31.700 0.113 0.000 0.787 199 N N 0.766 119.562 118.700 0.159 0.000 2.018 199 N HA -0.157 4.589 4.740 0.010 0.000 0.196 199 N C 1.902 177.504 175.510 0.154 0.000 1.043 199 N CA 1.382 54.522 53.050 0.151 0.000 0.856 199 N CB -1.137 37.450 38.487 0.166 0.000 1.042 199 N HN 0.071 nan 8.380 nan 0.000 0.423 200 L N 0.187 121.514 121.223 0.173 0.000 2.081 200 L HA -0.214 4.132 4.340 0.010 0.000 0.212 200 L C 2.214 179.167 176.870 0.139 0.000 1.080 200 L CA 1.653 56.593 54.840 0.167 0.000 0.754 200 L CB -0.773 41.419 42.059 0.221 0.000 0.893 200 L HN 0.273 nan 8.230 nan 0.000 0.433 201 T N -0.628 114.040 114.554 0.190 0.000 2.777 201 T HA -0.098 4.258 4.350 0.010 0.000 0.266 201 T C 1.968 176.708 174.700 0.067 0.000 1.040 201 T CA 1.151 63.344 62.100 0.156 0.000 1.141 201 T CB -0.182 68.835 68.868 0.248 0.000 0.868 201 T HN 0.453 nan 8.240 nan 0.000 0.444 202 A N 1.595 124.456 122.820 0.068 0.000 1.854 202 A HA -0.032 4.294 4.320 0.010 0.000 0.214 202 A C 2.624 180.194 177.584 -0.024 0.000 1.192 202 A CA 1.728 53.779 52.037 0.023 0.000 0.611 202 A CB -1.015 18.017 19.000 0.054 0.000 0.832 202 A HN 0.407 nan 8.150 nan 0.000 0.442 203 S N 0.014 115.722 115.700 0.013 0.000 2.374 203 S HA -0.189 4.287 4.470 0.010 0.000 0.227 203 S C 1.804 176.236 174.600 -0.281 0.000 1.037 203 S CA 1.758 59.937 58.200 -0.035 0.000 1.024 203 S CB -0.557 62.704 63.200 0.101 0.000 0.861 203 S HN 0.499 nan 8.310 nan 0.000 0.456 204 I N 0.784 121.242 120.570 -0.187 0.000 2.252 204 I HA -0.169 4.006 4.170 0.010 0.000 0.245 204 I C 2.725 178.701 176.117 -0.235 0.000 1.102 204 I CA 1.106 62.269 61.300 -0.228 0.000 1.385 204 I CB -0.220 37.711 38.000 -0.114 0.000 1.064 204 I HN 0.181 nan 8.210 nan 0.000 0.414 205 R N 0.307 120.710 120.500 -0.163 0.000 2.070 205 R HA -0.162 4.184 4.340 0.010 0.000 0.233 205 R C 2.311 178.505 176.300 -0.176 0.000 1.137 205 R CA 2.229 58.249 56.100 -0.134 0.000 0.945 205 R CB -0.328 29.918 30.300 -0.090 0.000 0.845 205 R HN 0.290 nan 8.270 nan 0.000 0.430 206 T N 0.650 115.068 114.554 -0.227 0.000 2.652 206 T HA -0.211 4.145 4.350 0.010 0.000 0.267 206 T C 1.751 176.207 174.700 -0.405 0.000 1.039 206 T CA 1.676 63.611 62.100 -0.275 0.000 1.153 206 T CB -0.355 68.315 68.868 -0.329 0.000 0.863 206 T HN 0.351 nan 8.240 nan 0.000 0.428 207 R N 1.123 121.135 120.500 -0.813 0.000 2.103 207 R HA -0.133 4.213 4.340 0.010 0.000 0.234 207 R C 2.608 178.708 176.300 -0.333 0.000 1.132 207 R CA 1.860 57.405 56.100 -0.925 0.000 0.925 207 R CB -0.309 29.166 30.300 -1.375 0.000 0.842 207 R HN 0.241 nan 8.270 nan 0.000 0.430 208 R N -0.564 119.771 120.500 -0.274 0.000 2.134 208 R HA -0.181 4.165 4.340 0.010 0.000 0.248 208 R C 1.118 177.382 176.300 -0.060 0.000 1.143 208 R CA 2.158 58.180 56.100 -0.130 0.000 0.957 208 R CB -0.574 29.654 30.300 -0.119 0.000 0.867 208 R HN 0.697 nan 8.270 nan 0.000 0.441 209 G N 0.109 108.874 108.800 -0.059 0.000 2.153 209 G HA2 -0.295 3.671 3.960 0.010 0.000 0.252 209 G HA3 -0.295 3.671 3.960 0.010 0.000 0.252 209 G C -0.697 174.208 174.900 0.008 0.000 0.994 209 G CA 0.771 45.878 45.100 0.012 0.000 0.698 209 G HN 0.567 nan 8.290 nan 0.000 0.521 210 E N -0.969 119.217 120.200 -0.023 0.000 2.380 210 E HA 0.417 4.773 4.350 0.010 0.000 0.281 210 E C -0.498 176.084 176.600 -0.029 0.000 0.999 210 E CA -1.262 55.127 56.400 -0.018 0.000 0.800 210 E CB 1.263 30.959 29.700 -0.007 0.000 1.228 210 E HN 0.184 nan 8.360 nan 0.000 0.436 211 K N 1.062 121.453 120.400 -0.016 0.000 2.518 211 K HA 0.076 4.402 4.320 0.010 0.000 0.276 211 K C 0.599 177.190 176.600 -0.015 0.000 0.974 211 K CA -0.079 56.202 56.287 -0.010 0.000 0.986 211 K CB 0.266 32.782 32.500 0.027 0.000 0.901 211 K HN 0.423 nan 8.250 nan 0.000 0.497 212 V N -0.263 119.631 119.914 -0.034 0.000 3.178 212 V HA 0.049 4.175 4.120 0.010 0.000 0.306 212 V C 0.083 176.148 176.094 -0.050 0.000 1.107 212 V CA -0.661 61.607 62.300 -0.055 0.000 1.195 212 V CB 0.831 32.606 31.823 -0.080 0.000 0.993 212 V HN 0.908 nan 8.190 nan 0.000 0.493 213 C N 6.564 125.824 119.300 -0.067 0.000 2.599 213 C HA 0.828 5.294 4.460 0.010 0.000 0.354 213 C C -0.702 174.219 174.990 -0.114 0.000 1.092 213 C CA -0.507 58.473 59.018 -0.063 0.000 1.280 213 C CB 0.399 28.162 27.740 0.038 0.000 1.829 213 C HN 0.978 nan 8.230 nan 0.000 0.454 214 M N 5.607 125.090 119.600 -0.194 0.000 2.093 214 M HA 0.422 4.908 4.480 0.010 0.000 0.297 214 M C -0.546 175.641 176.300 -0.188 0.000 0.938 214 M CA 0.070 55.248 55.300 -0.203 0.000 0.920 214 M CB 0.984 33.425 32.600 -0.264 0.000 1.517 214 M HN 0.603 nan 8.290 nan 0.000 0.427 215 N N 1.402 120.039 118.700 -0.105 0.000 2.425 215 N HA 0.656 5.402 4.740 0.010 0.000 0.268 215 N C -1.296 174.301 175.510 0.145 0.000 0.991 215 N CA -0.528 52.519 53.050 -0.005 0.000 0.931 215 N CB 1.668 40.064 38.487 -0.152 0.000 1.130 215 N HN 0.361 nan 8.380 nan 0.000 0.493 216 V N 4.141 124.154 119.914 0.164 0.000 2.487 216 V HA 0.425 4.551 4.120 0.010 0.000 0.298 216 V C -2.094 174.027 176.094 0.044 0.000 1.028 216 V CA -1.973 60.386 62.300 0.097 0.000 0.860 216 V CB 1.744 33.488 31.823 -0.132 0.000 0.991 216 V HN 0.605 nan 8.190 nan 0.000 0.427 217 P HA 0.038 nan 4.420 nan 0.000 0.263 217 P C -0.223 176.906 177.300 -0.286 0.000 1.195 217 P CA 0.053 62.800 63.100 -0.589 0.000 0.762 217 P CB 0.633 32.090 31.700 -0.404 0.000 0.799 218 M N 4.370 123.752 119.600 -0.364 0.000 2.240 218 M HA 0.123 4.609 4.480 0.010 0.000 0.333 218 M C 0.047 176.334 176.300 -0.022 0.000 1.110 218 M CA -0.357 54.837 55.300 -0.177 0.000 1.173 218 M CB 0.244 32.648 32.600 -0.326 0.000 1.458 218 M HN 0.294 nan 8.290 nan 0.000 0.458 219 Y N 2.524 122.823 120.300 -0.000 0.000 2.336 219 Y HA 0.206 4.762 4.550 0.010 0.000 0.331 219 Y C -0.488 175.432 175.900 0.034 0.000 1.211 219 Y CA -0.034 58.086 58.100 0.034 0.000 1.346 219 Y CB 0.636 39.154 38.460 0.097 0.000 1.271 219 Y HN 0.477 nan 8.280 nan 0.000 0.538 220 K N 4.761 124.718 120.400 -0.738 0.000 2.559 220 K HA 0.157 4.483 4.320 0.010 0.000 0.236 220 K C -0.722 175.543 176.600 -0.558 0.000 1.185 220 K CA -0.252 55.745 56.287 -0.483 0.000 1.157 220 K CB -0.405 31.891 32.500 -0.339 0.000 1.782 220 K HN 0.606 nan 8.250 nan 0.000 0.419 221 D N 0.241 120.446 120.400 -0.325 0.000 2.398 221 D HA 0.012 4.658 4.640 0.010 0.000 0.247 221 D C 1.288 177.588 176.300 -0.001 0.000 1.227 221 D CA -0.224 53.748 54.000 -0.048 0.000 0.980 221 D CB 0.937 41.932 40.800 0.325 0.000 1.106 221 D HN 0.161 nan 8.370 nan 0.000 0.493 222 I N 1.170 121.772 120.570 0.054 0.000 2.286 222 I HA -0.191 3.985 4.170 0.010 0.000 0.248 222 I C 1.591 177.718 176.117 0.016 0.000 1.115 222 I CA 1.668 62.976 61.300 0.014 0.000 1.392 222 I CB 0.055 38.051 38.000 -0.006 0.000 1.065 222 I HN 0.405 nan 8.210 nan 0.000 0.418 223 A N -0.937 121.910 122.820 0.045 0.000 2.500 223 A HA 0.300 4.626 4.320 0.010 0.000 0.267 223 A C 0.785 178.407 177.584 0.063 0.000 1.290 223 A CA -0.201 51.859 52.037 0.039 0.000 0.928 223 A CB -0.796 18.223 19.000 0.032 0.000 1.066 223 A HN 0.269 nan 8.150 nan 0.000 0.516 224 T N 3.920 118.518 114.554 0.073 0.000 2.867 224 T HA 0.289 4.645 4.350 0.010 0.000 0.297 224 T C -2.201 172.548 174.700 0.083 0.000 0.989 224 T CA -0.286 61.885 62.100 0.118 0.000 1.159 224 T CB 0.238 69.156 68.868 0.083 0.000 0.928 224 T HN 0.262 nan 8.240 nan 0.000 0.538 225 P HA 0.032 nan 4.420 nan 0.000 0.267 225 P C 1.124 178.425 177.300 0.002 0.000 1.195 225 P CA -0.192 62.962 63.100 0.090 0.000 0.773 225 P CB 0.654 32.462 31.700 0.180 0.000 0.837 226 E N -0.114 120.084 120.200 -0.004 0.000 2.051 226 E HA -0.088 4.268 4.350 0.010 0.000 0.192 226 E C 0.929 177.496 176.600 -0.055 0.000 0.991 226 E CA 1.576 57.959 56.400 -0.029 0.000 0.799 226 E CB -0.394 29.299 29.700 -0.011 0.000 0.748 226 E HN 0.693 nan 8.360 nan 0.000 0.449 227 T N -1.358 113.171 114.554 -0.043 0.000 2.942 227 T HA 0.222 4.577 4.350 0.010 0.000 0.289 227 T C -0.182 174.452 174.700 -0.109 0.000 1.044 227 T CA -0.946 61.114 62.100 -0.067 0.000 1.023 227 T CB 1.896 70.752 68.868 -0.021 0.000 1.123 227 T HN -0.260 nan 8.240 nan 0.000 0.512 228 D N 1.727 122.026 120.400 -0.168 0.000 2.479 228 D HA 0.019 4.665 4.640 0.010 0.000 0.253 228 D C 0.896 177.316 176.300 0.200 0.000 1.278 228 D CA -0.383 53.548 54.000 -0.115 0.000 1.145 228 D CB -0.364 40.366 40.800 -0.117 0.000 1.118 228 D HN 0.608 nan 8.370 nan 0.000 0.513 229 D N 0.607 121.191 120.400 0.307 0.000 2.407 229 D HA -0.169 4.477 4.640 0.010 0.000 0.234 229 D C 1.203 177.693 176.300 0.316 0.000 1.029 229 D CA 0.559 54.723 54.000 0.274 0.000 0.937 229 D CB -0.390 40.557 40.800 0.245 0.000 0.882 229 D HN 0.228 nan 8.370 nan 0.000 0.531 230 S N -0.593 115.359 115.700 0.420 0.000 2.548 230 S HA 0.077 4.552 4.470 0.010 0.000 0.215 230 S C 0.858 175.778 174.600 0.533 0.000 0.976 230 S CA -0.692 57.770 58.200 0.437 0.000 0.908 230 S CB -0.609 62.863 63.200 0.454 0.000 0.781 230 S HN 0.205 nan 8.310 nan 0.000 0.519 231 I N 3.151 123.966 120.570 0.408 0.000 2.710 231 I HA 0.169 4.345 4.170 0.010 0.000 0.286 231 I C 0.074 176.310 176.117 0.198 0.000 1.181 231 I CA -0.061 61.410 61.300 0.285 0.000 1.430 231 I CB 0.175 38.242 38.000 0.111 0.000 1.367 231 I HN 0.490 nan 8.210 nan 0.000 0.577 232 Y N 3.094 123.384 120.300 -0.017 0.000 2.644 232 Y HA 0.682 5.238 4.550 0.010 0.000 0.338 232 Y C -1.090 174.721 175.900 -0.148 0.000 1.119 232 Y CA -1.680 56.369 58.100 -0.085 0.000 1.060 232 Y CB 0.872 39.264 38.460 -0.114 0.000 1.294 232 Y HN 0.469 nan 8.280 nan 0.000 0.472 233 D N 0.775 121.165 120.400 -0.017 0.000 2.217 233 D HA 0.614 5.260 4.640 0.010 0.000 0.248 233 D C -1.026 175.209 176.300 -0.109 0.000 1.008 233 D CA -0.400 53.524 54.000 -0.126 0.000 0.914 233 D CB 1.518 42.285 40.800 -0.055 0.000 1.182 233 D HN 0.788 nan 8.370 nan 0.000 0.451 234 R N 1.040 121.418 120.500 -0.203 0.000 2.716 234 R HA 0.328 4.674 4.340 0.010 0.000 0.271 234 R C -1.236 174.958 176.300 -0.176 0.000 1.028 234 R CA -0.588 55.366 56.100 -0.243 0.000 0.883 234 R CB 1.353 31.360 30.300 -0.488 0.000 1.250 234 R HN 0.451 nan 8.270 nan 0.000 0.465 235 D N 1.664 121.992 120.400 -0.119 0.000 2.599 235 D HA 0.030 4.675 4.640 0.010 0.000 0.249 235 D C 0.513 176.871 176.300 0.098 0.000 1.313 235 D CA 0.007 54.009 54.000 0.002 0.000 0.815 235 D CB 0.394 41.212 40.800 0.030 0.000 1.077 235 D HN 0.411 nan 8.370 nan 0.000 0.492 236 W N 0.875 122.001 121.300 -0.290 0.000 2.355 236 W HA -0.021 4.645 4.660 0.010 0.000 0.309 236 W C 0.698 176.802 176.519 -0.693 0.000 1.206 236 W CA 0.418 57.377 57.345 -0.642 0.000 1.284 236 W CB -0.578 28.281 29.460 -1.002 0.000 1.145 236 W HN -0.084 nan 8.180 nan 0.000 0.502 237 F N -0.589 119.477 119.950 0.195 0.000 2.556 237 F HA 0.500 5.033 4.527 0.009 0.000 0.314 237 F C -0.342 175.448 175.800 -0.016 0.000 1.106 237 F CA -1.461 56.595 58.000 0.094 0.000 0.911 237 F CB 1.020 40.079 39.000 0.099 0.000 1.190 237 F HN -0.526 nan 8.300 nan 0.000 0.448 238 L N 4.973 126.288 121.223 0.152 0.000 2.362 238 L HA 0.476 4.822 4.340 0.010 0.000 0.275 238 L C -1.672 175.013 176.870 -0.309 0.000 0.998 238 L CA -1.573 53.186 54.840 -0.135 0.000 0.820 238 L CB 2.501 44.517 42.059 -0.073 0.000 1.270 238 L HN 0.383 nan 8.230 nan 0.000 0.415 239 P HA 0.017 nan 4.420 nan 0.000 0.235 239 P C 0.786 177.947 177.300 -0.231 0.000 1.177 239 P CA 0.424 63.123 63.100 -0.669 0.000 0.785 239 P CB 0.603 31.892 31.700 -0.685 0.000 0.885 240 E N 0.893 121.028 120.200 -0.109 0.000 2.108 240 E HA -0.217 4.139 4.350 0.010 0.000 0.203 240 E C 1.603 178.184 176.600 -0.031 0.000 1.022 240 E CA 1.834 58.214 56.400 -0.033 0.000 0.823 240 E CB -0.790 28.913 29.700 0.006 0.000 0.744 240 E HN 0.270 nan 8.360 nan 0.000 0.456 241 D N -0.415 119.974 120.400 -0.018 0.000 2.264 241 D HA -0.080 4.566 4.640 0.010 0.000 0.208 241 D C 1.322 177.551 176.300 -0.119 0.000 0.966 241 D CA 0.685 54.630 54.000 -0.093 0.000 0.864 241 D CB 0.083 40.828 40.800 -0.091 0.000 0.933 241 D HN 0.020 nan 8.370 nan 0.000 0.499 242 K N 0.568 120.918 120.400 -0.083 0.000 2.400 242 K HA 0.067 4.393 4.320 0.010 0.000 0.194 242 K C 1.732 178.288 176.600 -0.073 0.000 1.033 242 K CA 0.144 56.389 56.287 -0.070 0.000 1.021 242 K CB 0.155 32.637 32.500 -0.030 0.000 0.808 242 K HN 0.327 nan 8.250 nan 0.000 0.505 243 E N 0.932 121.090 120.200 -0.071 0.000 2.072 243 E HA -0.095 4.261 4.350 0.010 0.000 0.191 243 E C 1.977 178.514 176.600 -0.106 0.000 0.985 243 E CA 0.916 57.283 56.400 -0.055 0.000 0.801 243 E CB -0.109 29.582 29.700 -0.014 0.000 0.750 243 E HN 0.226 nan 8.360 nan 0.000 0.452 244 A N 2.017 124.746 122.820 -0.152 0.000 1.940 244 A HA -0.325 4.001 4.320 0.010 0.000 0.221 244 A C 2.079 179.423 177.584 -0.400 0.000 1.190 244 A CA 2.032 53.840 52.037 -0.382 0.000 0.647 244 A CB -0.516 18.292 19.000 -0.320 0.000 0.821 244 A HN 0.094 nan 8.150 nan 0.000 0.457 245 K N -0.667 119.593 120.400 -0.233 0.000 2.097 245 K HA -0.027 4.299 4.320 0.010 0.000 0.205 245 K C 1.849 178.352 176.600 -0.162 0.000 1.050 245 K CA 1.338 57.519 56.287 -0.178 0.000 0.938 245 K CB -0.235 32.196 32.500 -0.114 0.000 0.718 245 K HN 0.538 nan 8.250 nan 0.000 0.442 246 L N -0.279 120.860 121.223 -0.140 0.000 2.162 246 L HA 0.007 4.353 4.340 0.010 0.000 0.205 246 L C 2.472 179.264 176.870 -0.130 0.000 1.086 246 L CA 0.890 55.665 54.840 -0.109 0.000 0.778 246 L CB -0.308 41.710 42.059 -0.068 0.000 0.928 246 L HN 0.162 nan 8.230 nan 0.000 0.446 247 A N -0.128 122.595 122.820 -0.161 0.000 2.016 247 A HA -0.002 4.324 4.320 0.010 0.000 0.217 247 A C 1.614 179.096 177.584 -0.171 0.000 1.162 247 A CA 0.787 52.752 52.037 -0.120 0.000 0.662 247 A CB -0.377 18.622 19.000 -0.002 0.000 0.812 247 A HN 0.459 nan 8.150 nan 0.000 0.450 248 S N -0.483 115.012 115.700 -0.342 0.000 2.661 248 S HA 0.610 5.086 4.470 0.010 0.000 0.265 248 S C -0.257 174.240 174.600 -0.172 0.000 1.225 248 S CA -0.474 57.547 58.200 -0.298 0.000 0.986 248 S CB 0.819 63.723 63.200 -0.494 0.000 1.008 248 S HN 0.321 nan 8.310 nan 0.000 0.565 249 K N 0.387 120.730 120.400 -0.095 0.000 2.557 249 K HA 0.385 4.710 4.320 0.010 0.000 0.257 249 K C -3.266 173.387 176.600 0.088 0.000 0.933 249 K CA -1.700 54.555 56.287 -0.054 0.000 0.820 249 K CB 2.030 34.396 32.500 -0.223 0.000 1.330 249 K HN 0.357 nan 8.250 nan 0.000 0.432 250 P HA -0.035 nan 4.420 nan 0.000 0.265 250 P C 0.584 177.961 177.300 0.129 0.000 1.187 250 P CA 0.934 64.070 63.100 0.060 0.000 0.766 250 P CB 0.413 32.129 31.700 0.027 0.000 0.820 251 G N 0.815 109.591 108.800 -0.040 0.000 2.160 251 G HA2 -0.252 3.714 3.960 0.010 0.000 0.251 251 G HA3 -0.252 3.714 3.960 0.010 0.000 0.251 251 G C -0.325 174.288 174.900 -0.479 0.000 1.008 251 G CA -0.376 44.587 45.100 -0.227 0.000 0.724 251 G HN 0.396 nan 8.290 nan 0.000 0.514 252 F N -0.327 119.508 119.950 -0.193 0.000 2.562 252 F HA 0.532 5.065 4.527 0.010 0.000 0.319 252 F C 0.744 176.398 175.800 -0.243 0.000 1.154 252 F CA -1.256 56.638 58.000 -0.176 0.000 0.931 252 F CB 1.275 40.210 39.000 -0.109 0.000 1.198 252 F HN -0.008 nan 8.300 nan 0.000 0.444 253 I N 4.175 124.655 120.570 -0.150 0.000 2.828 253 I HA -0.164 4.012 4.170 0.010 0.000 0.292 253 I C -0.446 175.636 176.117 -0.059 0.000 1.206 253 I CA 0.471 61.654 61.300 -0.196 0.000 1.420 253 I CB -0.063 37.865 38.000 -0.121 0.000 1.368 253 I HN 0.483 nan 8.210 nan 0.000 0.556 254 Y N 8.715 128.903 120.300 -0.187 0.000 2.326 254 Y HA 0.639 5.195 4.550 0.010 0.000 0.337 254 Y C -0.420 175.268 175.900 -0.352 0.000 1.023 254 Y CA -0.816 57.181 58.100 -0.172 0.000 1.143 254 Y CB 0.858 39.291 38.460 -0.045 0.000 1.183 254 Y HN 0.468 nan 8.280 nan 0.000 0.485 255 M N 5.576 124.575 119.600 -1.001 0.000 2.446 255 M HA 0.250 4.736 4.480 0.010 0.000 0.294 255 M C -1.301 174.472 176.300 -0.878 0.000 1.158 255 M CA -0.650 53.922 55.300 -1.213 0.000 0.899 255 M CB 2.441 34.278 32.600 -1.273 0.000 1.687 255 M HN 0.733 nan 8.290 nan 0.000 0.455 256 D N 0.305 120.467 120.400 -0.397 0.000 2.914 256 D HA 0.263 4.909 4.640 0.010 0.000 0.349 256 D C -0.986 175.393 176.300 0.132 0.000 1.540 256 D CA -0.131 53.774 54.000 -0.159 0.000 0.778 256 D CB 0.682 41.397 40.800 -0.141 0.000 1.213 256 D HN 0.361 nan 8.370 nan 0.000 0.451 257 S N -0.115 115.741 115.700 0.259 0.000 2.548 257 S HA 0.265 4.741 4.470 0.010 0.000 0.278 257 S C 0.661 175.358 174.600 0.162 0.000 1.150 257 S CA -0.579 57.769 58.200 0.246 0.000 0.907 257 S CB 1.379 64.773 63.200 0.324 0.000 1.108 257 S HN 0.162 nan 8.310 nan 0.000 0.459 258 M N 3.645 123.259 119.600 0.024 0.000 2.116 258 M HA -0.102 4.384 4.480 0.010 0.000 0.255 258 M C 1.864 178.026 176.300 -0.231 0.000 1.075 258 M CA 2.687 57.876 55.300 -0.184 0.000 1.087 258 M CB -0.746 31.665 32.600 -0.315 0.000 1.340 258 M HN 0.871 nan 8.290 nan 0.000 0.402 259 G N -1.030 107.799 108.800 0.049 0.000 2.479 259 G HA2 -0.227 3.739 3.960 0.010 0.000 0.220 259 G HA3 -0.227 3.739 3.960 0.010 0.000 0.220 259 G C 1.005 175.935 174.900 0.051 0.000 1.115 259 G CA 0.502 45.717 45.100 0.192 0.000 0.757 259 G HN 0.459 nan 8.290 nan 0.000 0.560 260 F N 1.108 121.092 119.950 0.057 0.000 2.407 260 F HA 0.154 4.687 4.527 0.010 0.000 0.299 260 F C 2.481 178.287 175.800 0.010 0.000 1.097 260 F CA 0.903 58.935 58.000 0.053 0.000 1.422 260 F CB 0.076 39.066 39.000 -0.018 0.000 1.067 260 F HN 0.185 nan 8.300 nan 0.000 0.539 261 G N -1.458 107.365 108.800 0.039 0.000 2.789 261 G HA2 -0.003 3.963 3.960 0.010 0.000 0.207 261 G HA3 -0.003 3.963 3.960 0.010 0.000 0.207 261 G C 1.467 176.242 174.900 -0.209 0.000 1.153 261 G CA -0.035 44.980 45.100 -0.142 0.000 0.847 261 G HN -0.031 nan 8.290 nan 0.000 0.615 262 M N 1.964 121.358 119.600 -0.344 0.000 2.562 262 M HA 0.109 4.595 4.480 0.010 0.000 0.257 262 M C 2.273 178.545 176.300 -0.047 0.000 1.099 262 M CA 0.478 55.573 55.300 -0.342 0.000 1.099 262 M CB -0.500 31.698 32.600 -0.669 0.000 1.427 262 M HN 0.253 nan 8.290 nan 0.000 0.489 263 G N -0.394 108.463 108.800 0.095 0.000 3.155 263 G HA2 0.095 4.061 3.960 0.010 0.000 0.213 263 G HA3 0.095 4.061 3.960 0.010 0.000 0.213 263 G C 0.081 175.136 174.900 0.258 0.000 1.196 263 G CA -0.187 45.070 45.100 0.263 0.000 0.846 263 G HN 0.376 nan 8.290 nan 0.000 0.516 264 C N -0.473 118.912 119.300 0.142 0.000 2.454 264 C HA 0.757 5.223 4.460 0.010 0.000 0.336 264 C C 0.522 175.572 174.990 0.101 0.000 1.189 264 C CA -0.452 58.657 59.018 0.151 0.000 1.877 264 C CB 1.639 29.463 27.740 0.140 0.000 2.348 264 C HN 0.267 nan 8.230 nan 0.000 0.508 265 S N 0.234 116.003 115.700 0.115 0.000 2.593 265 S HA 0.812 5.288 4.470 0.010 0.000 0.297 265 S C -0.323 174.332 174.600 0.091 0.000 1.112 265 S CA -0.448 57.803 58.200 0.086 0.000 1.043 265 S CB 1.054 64.297 63.200 0.072 0.000 1.054 265 S HN 1.010 nan 8.310 nan 0.000 0.516 266 C N 1.704 121.058 119.300 0.090 0.000 3.323 266 C HA 0.859 5.325 4.460 0.010 0.000 0.324 266 C C -1.205 173.852 174.990 0.111 0.000 1.428 266 C CA -1.144 57.953 59.018 0.131 0.000 1.368 266 C CB 0.068 27.921 27.740 0.188 0.000 1.731 266 C HN 0.760 nan 8.230 nan 0.000 0.455 267 L N 1.425 122.750 121.223 0.170 0.000 2.309 267 L HA 0.709 5.054 4.340 0.010 0.000 0.282 267 L C -0.296 176.750 176.870 0.293 0.000 1.036 267 L CA 0.351 55.295 54.840 0.172 0.000 0.806 267 L CB 1.163 43.294 42.059 0.119 0.000 1.220 267 L HN 0.920 nan 8.230 nan 0.000 0.429 268 Q N 3.292 123.244 119.800 0.254 0.000 2.394 268 Q HA 0.781 5.127 4.340 0.010 0.000 0.273 268 Q C -1.625 174.559 176.000 0.305 0.000 1.089 268 Q CA -0.952 55.027 55.803 0.294 0.000 0.812 268 Q CB 2.936 31.806 28.738 0.220 0.000 1.353 268 Q HN 0.571 nan 8.270 nan 0.000 0.438 269 V N 0.983 121.127 119.914 0.383 0.000 2.709 269 V HA 0.590 4.716 4.120 0.010 0.000 0.308 269 V C -0.587 175.591 176.094 0.140 0.000 1.062 269 V CA -0.699 61.766 62.300 0.276 0.000 0.901 269 V CB 2.099 34.177 31.823 0.426 0.000 1.003 269 V HN 0.792 nan 8.190 nan 0.000 0.425 270 T N 4.409 118.902 114.554 -0.102 0.000 2.863 270 T HA 0.810 5.166 4.350 0.010 0.000 0.285 270 T C -1.078 173.473 174.700 -0.248 0.000 1.009 270 T CA -0.227 61.857 62.100 -0.026 0.000 0.989 270 T CB 1.208 70.114 68.868 0.062 0.000 1.004 270 T HN 0.353 nan 8.240 nan 0.000 0.455 271 F N 1.309 121.431 119.950 0.287 0.000 2.578 271 F HA 0.480 5.013 4.527 0.010 0.000 0.311 271 F C 0.077 176.016 175.800 0.231 0.000 1.094 271 F CA -1.033 57.141 58.000 0.291 0.000 0.923 271 F CB 2.295 41.406 39.000 0.185 0.000 1.230 271 F HN 0.387 nan 8.300 nan 0.000 0.450 272 Q N 2.487 122.546 119.800 0.431 0.000 2.307 272 Q HA 0.792 5.137 4.340 0.010 0.000 0.262 272 Q C -1.100 175.048 176.000 0.248 0.000 0.961 272 Q CA -0.686 55.297 55.803 0.299 0.000 0.882 272 Q CB 1.701 30.605 28.738 0.277 0.000 1.264 272 Q HN 0.850 nan 8.270 nan 0.000 0.446 273 A N 4.877 127.830 122.820 0.221 0.000 2.264 273 A HA 0.473 4.799 4.320 0.010 0.000 0.304 273 A C -1.985 175.683 177.584 0.140 0.000 1.100 273 A CA -1.592 50.547 52.037 0.169 0.000 0.839 273 A CB 0.246 19.356 19.000 0.182 0.000 1.121 273 A HN 0.794 nan 8.150 nan 0.000 0.496 274 P HA -0.107 nan 4.420 nan 0.000 0.218 274 P C -0.266 177.095 177.300 0.101 0.000 1.146 274 P CA 2.028 65.169 63.100 0.068 0.000 0.813 274 P CB -0.016 31.703 31.700 0.031 0.000 0.778 275 N N -4.596 114.175 118.700 0.119 0.000 3.355 275 N HA 0.050 4.796 4.740 0.010 0.000 0.238 275 N C 0.279 175.797 175.510 0.013 0.000 1.466 275 N CA -0.785 52.336 53.050 0.118 0.000 0.882 275 N CB -0.374 38.140 38.487 0.045 0.000 1.406 275 N HN -0.249 nan 8.380 nan 0.000 0.500 276 I N -0.148 120.225 120.570 -0.328 0.000 2.248 276 I HA -0.317 3.859 4.170 0.010 0.000 0.248 276 I C 0.987 177.005 176.117 -0.164 0.000 1.107 276 I CA 1.739 62.681 61.300 -0.597 0.000 1.373 276 I CB -0.214 37.015 38.000 -1.285 0.000 1.055 276 I HN 0.487 nan 8.210 nan 0.000 0.418 277 N N 0.995 119.628 118.700 -0.112 0.000 2.106 277 N HA -0.165 4.580 4.740 0.010 0.000 0.188 277 N C 1.758 177.300 175.510 0.054 0.000 1.029 277 N CA 1.118 54.146 53.050 -0.037 0.000 0.848 277 N CB -0.323 38.136 38.487 -0.046 0.000 1.007 277 N HN 0.320 nan 8.380 nan 0.000 0.423 278 K N 1.308 121.749 120.400 0.068 0.000 2.097 278 K HA 0.065 4.391 4.320 0.010 0.000 0.205 278 K C 1.961 178.692 176.600 0.219 0.000 1.050 278 K CA 0.705 57.078 56.287 0.143 0.000 0.938 278 K CB -0.491 32.066 32.500 0.095 0.000 0.718 278 K HN 0.141 nan 8.250 nan 0.000 0.442 279 A N 1.673 124.619 122.820 0.210 0.000 1.902 279 A HA -0.190 4.136 4.320 0.010 0.000 0.217 279 A C 2.242 180.024 177.584 0.330 0.000 1.181 279 A CA 1.440 53.661 52.037 0.306 0.000 0.623 279 A CB -0.404 18.827 19.000 0.386 0.000 0.818 279 A HN 0.279 nan 8.150 nan 0.000 0.443 280 R N -1.951 118.681 120.500 0.220 0.000 2.083 280 R HA -0.195 4.151 4.340 0.010 0.000 0.237 280 R C 2.214 178.608 176.300 0.156 0.000 1.137 280 R CA 1.850 57.976 56.100 0.044 0.000 0.951 280 R CB -0.675 29.569 30.300 -0.093 0.000 0.851 280 R HN 0.722 nan 8.270 nan 0.000 0.434 281 Y N 1.403 121.752 120.300 0.082 0.000 2.181 281 Y HA -0.204 4.352 4.550 0.010 0.000 0.288 281 Y C 2.049 177.995 175.900 0.077 0.000 1.146 281 Y CA 1.363 59.521 58.100 0.097 0.000 1.164 281 Y CB -0.222 38.287 38.460 0.082 0.000 0.982 281 Y HN 0.019 nan 8.280 nan 0.000 0.515 282 L N -0.410 120.799 121.223 -0.023 0.000 2.056 282 L HA -0.141 4.205 4.340 0.010 0.000 0.207 282 L C 2.231 179.059 176.870 -0.070 0.000 1.078 282 L CA 1.961 56.717 54.840 -0.141 0.000 0.749 282 L CB -1.360 40.703 42.059 0.007 0.000 0.901 282 L HN 0.412 nan 8.230 nan 0.000 0.433 283 Y N 0.576 120.860 120.300 -0.027 0.000 2.097 283 Y HA -0.308 4.248 4.550 0.010 0.000 0.282 283 Y C 2.271 178.158 175.900 -0.023 0.000 1.152 283 Y CA 2.193 60.310 58.100 0.028 0.000 1.136 283 Y CB -0.387 38.139 38.460 0.111 0.000 0.975 283 Y HN 0.309 nan 8.280 nan 0.000 0.498 284 D N 0.152 120.688 120.400 0.228 0.000 2.133 284 D HA -0.238 4.408 4.640 0.010 0.000 0.192 284 D C 2.129 178.356 176.300 -0.123 0.000 1.001 284 D CA 1.802 55.897 54.000 0.158 0.000 0.844 284 D CB -0.623 40.254 40.800 0.128 0.000 0.944 284 D HN 0.495 nan 8.370 nan 0.000 0.447 285 A N -0.319 122.297 122.820 -0.340 0.000 2.119 285 A HA 0.051 4.377 4.320 0.010 0.000 0.216 285 A C 2.089 179.555 177.584 -0.196 0.000 1.152 285 A CA 0.336 52.145 52.037 -0.380 0.000 0.708 285 A CB -0.323 18.340 19.000 -0.563 0.000 0.805 285 A HN 0.218 nan 8.150 nan 0.000 0.460 286 L N -0.678 120.423 121.223 -0.202 0.000 2.558 286 L HA 0.001 4.347 4.340 0.010 0.000 0.225 286 L C 2.009 178.923 176.870 0.073 0.000 1.128 286 L CA -0.085 54.671 54.840 -0.140 0.000 0.868 286 L CB 0.043 41.965 42.059 -0.228 0.000 1.006 286 L HN 0.193 nan 8.230 nan 0.000 0.454 287 V N 0.245 120.146 119.914 -0.022 0.000 2.255 287 V HA -0.319 3.807 4.120 0.010 0.000 0.247 287 V C 2.126 178.231 176.094 0.018 0.000 1.051 287 V CA 2.227 64.485 62.300 -0.069 0.000 1.018 287 V CB -0.493 31.252 31.823 -0.131 0.000 0.641 287 V HN 0.514 nan 8.190 nan 0.000 0.445 288 N N -0.669 118.068 118.700 0.061 0.000 2.457 288 N HA -0.014 4.732 4.740 0.010 0.000 0.180 288 N C 1.433 176.996 175.510 0.089 0.000 1.050 288 N CA 0.724 53.805 53.050 0.053 0.000 0.906 288 N CB -0.275 38.199 38.487 -0.022 0.000 0.968 288 N HN 0.477 nan 8.380 nan 0.000 0.445 289 F N 0.527 120.499 119.950 0.037 0.000 2.216 289 F HA -0.097 4.436 4.527 0.010 0.000 0.300 289 F C 2.293 178.106 175.800 0.023 0.000 1.085 289 F CA 0.961 58.969 58.000 0.013 0.000 1.326 289 F CB -0.424 38.477 39.000 -0.165 0.000 1.027 289 F HN 0.069 nan 8.300 nan 0.000 0.497 290 A N 1.003 123.921 122.820 0.163 0.000 1.851 290 A HA -0.162 4.164 4.320 0.010 0.000 0.216 290 A C -0.127 177.311 177.584 -0.243 0.000 1.195 290 A CA 1.807 53.732 52.037 -0.187 0.000 0.622 290 A CB -2.139 16.660 19.000 -0.334 0.000 0.831 290 A HN 0.209 nan 8.150 nan 0.000 0.444 291 P HA -0.085 nan 4.420 nan 0.000 0.223 291 P C 1.180 178.335 177.300 -0.241 0.000 1.151 291 P CA 0.795 63.776 63.100 -0.197 0.000 0.787 291 P CB -0.111 31.549 31.700 -0.066 0.000 0.788 292 I N -0.717 119.680 120.570 -0.289 0.000 2.233 292 I HA -0.151 4.025 4.170 0.010 0.000 0.243 292 I C 2.475 178.437 176.117 -0.258 0.000 1.093 292 I CA 1.523 62.533 61.300 -0.484 0.000 1.380 292 I CB -1.005 36.612 38.000 -0.639 0.000 1.067 292 I HN -0.153 nan 8.210 nan 0.000 0.413 293 M N -0.801 118.710 119.600 -0.148 0.000 2.175 293 M HA -0.121 4.365 4.480 0.010 0.000 0.264 293 M C 2.332 178.668 176.300 0.060 0.000 1.063 293 M CA 1.382 56.678 55.300 -0.007 0.000 1.119 293 M CB -1.402 31.079 32.600 -0.200 0.000 1.377 293 M HN 0.240 nan 8.290 nan 0.000 0.415 294 L N 1.008 122.173 121.223 -0.095 0.000 1.989 294 L HA -0.126 4.220 4.340 0.010 0.000 0.211 294 L C 2.490 179.365 176.870 0.008 0.000 1.071 294 L CA 2.372 57.181 54.840 -0.051 0.000 0.749 294 L CB -1.054 40.898 42.059 -0.179 0.000 0.890 294 L HN 0.244 nan 8.230 nan 0.000 0.431 295 A N -0.878 121.918 122.820 -0.040 0.000 1.908 295 A HA -0.296 4.030 4.320 0.010 0.000 0.218 295 A C 2.301 179.923 177.584 0.063 0.000 1.181 295 A CA 2.086 54.126 52.037 0.004 0.000 0.627 295 A CB -1.299 17.658 19.000 -0.072 0.000 0.818 295 A HN 0.651 nan 8.150 nan 0.000 0.445 296 F N 1.729 121.634 119.950 -0.075 0.000 2.206 296 F HA -0.097 4.436 4.527 0.010 0.000 0.298 296 F C 2.339 178.142 175.800 0.005 0.000 1.090 296 F CA 1.906 59.867 58.000 -0.065 0.000 1.323 296 F CB -0.173 38.785 39.000 -0.070 0.000 1.028 296 F HN 0.258 nan 8.300 nan 0.000 0.492 297 S N 0.622 116.372 115.700 0.083 0.000 2.593 297 S HA 0.392 4.867 4.470 0.010 0.000 0.217 297 S C 1.030 175.658 174.600 0.045 0.000 0.966 297 S CA -0.070 58.186 58.200 0.092 0.000 0.914 297 S CB -1.108 62.404 63.200 0.520 0.000 0.776 297 S HN 0.476 nan 8.310 nan 0.000 0.523 298 A N 1.006 123.828 122.820 0.004 0.000 2.608 298 A HA 0.455 4.781 4.320 0.010 0.000 0.239 298 A C 1.017 178.572 177.584 -0.049 0.000 1.018 298 A CA 0.595 52.636 52.037 0.007 0.000 0.766 298 A CB -0.393 18.615 19.000 0.013 0.000 0.928 298 A HN 1.362 nan 8.150 nan 0.000 0.512 299 A N 1.851 124.639 122.820 -0.054 0.000 2.596 299 A HA 0.601 4.927 4.320 0.010 0.000 0.276 299 A C 0.556 178.039 177.584 -0.169 0.000 0.962 299 A CA 0.689 52.614 52.037 -0.187 0.000 1.010 299 A CB -0.106 18.796 19.000 -0.165 0.000 1.220 299 A HN 2.262 nan 8.150 nan 0.000 0.549 300 A N 1.260 124.041 122.820 -0.064 0.000 3.030 300 A HA 0.683 5.009 4.320 0.010 0.000 0.335 300 A C -2.405 175.144 177.584 -0.059 0.000 1.089 300 A CA -1.028 50.957 52.037 -0.086 0.000 0.807 300 A CB 0.613 19.612 19.000 -0.003 0.000 1.099 300 A HN 0.057 nan 8.150 nan 0.000 0.474 301 P HA 0.368 nan 4.420 nan 0.000 0.261 301 P C 0.060 177.363 177.300 0.005 0.000 1.352 301 P CA 0.590 63.704 63.100 0.024 0.000 0.891 301 P CB 0.508 32.217 31.700 0.014 0.000 1.383 302 A N -0.378 122.321 122.820 -0.203 0.000 2.574 302 A HA 0.750 5.075 4.320 0.010 0.000 0.297 302 A C -1.678 175.592 177.584 -0.523 0.000 1.062 302 A CA -0.374 51.569 52.037 -0.157 0.000 0.686 302 A CB 1.088 20.018 19.000 -0.116 0.000 1.285 302 A HN -0.061 nan 8.150 nan 0.000 0.403 303 F N 0.650 120.663 119.950 0.106 0.000 2.619 303 F HA 0.576 5.108 4.527 0.010 0.000 0.308 303 F C 0.695 176.561 175.800 0.110 0.000 1.097 303 F CA -0.576 57.480 58.000 0.094 0.000 0.953 303 F CB 2.272 41.303 39.000 0.052 0.000 1.287 303 F HN 0.739 nan 8.300 nan 0.000 0.446 304 K N 1.824 122.377 120.400 0.254 0.000 3.177 304 K HA -0.228 4.098 4.320 0.010 0.000 0.266 304 K C 0.862 177.487 176.600 0.041 0.000 0.937 304 K CA 0.985 57.357 56.287 0.142 0.000 0.702 304 K CB -1.281 31.212 32.500 -0.013 0.000 1.365 304 K HN 1.391 nan 8.250 nan 0.000 0.466 305 G N -1.781 106.977 108.800 -0.070 0.000 2.179 305 G HA2 -0.289 3.677 3.960 0.010 0.000 0.260 305 G HA3 -0.289 3.677 3.960 0.010 0.000 0.260 305 G C -0.352 174.342 174.900 -0.345 0.000 0.977 305 G CA 0.527 45.467 45.100 -0.267 0.000 0.641 305 G HN 0.365 nan 8.290 nan 0.000 0.533 306 W N 0.231 121.544 121.300 0.022 0.000 2.666 306 W HA 0.728 5.393 4.660 0.009 0.000 0.334 306 W C 0.590 177.152 176.519 0.070 0.000 1.051 306 W CA -1.256 56.127 57.345 0.063 0.000 1.224 306 W CB 0.953 30.458 29.460 0.076 0.000 1.405 306 W HN 0.007 nan 8.180 nan 0.000 0.513 307 L N 3.705 125.131 121.223 0.339 0.000 2.534 307 L HA 0.236 4.582 4.340 0.010 0.000 0.271 307 L C 0.753 177.800 176.870 0.295 0.000 1.178 307 L CA -0.039 54.936 54.840 0.225 0.000 0.907 307 L CB -0.271 41.867 42.059 0.131 0.000 1.164 307 L HN 0.601 nan 8.230 nan 0.000 0.482 308 A N 2.877 125.846 122.820 0.249 0.000 2.256 308 A HA 0.318 4.644 4.320 0.010 0.000 0.318 308 A C -0.081 177.635 177.584 0.221 0.000 1.103 308 A CA -0.539 51.652 52.037 0.256 0.000 0.860 308 A CB 0.729 19.956 19.000 0.377 0.000 1.182 308 A HN 0.675 nan 8.150 nan 0.000 0.501 309 D N 0.316 120.822 120.400 0.177 0.000 3.179 309 D HA 0.297 4.943 4.640 0.010 0.000 0.267 309 D C -0.267 176.145 176.300 0.186 0.000 1.348 309 D CA 0.267 54.376 54.000 0.182 0.000 0.897 309 D CB -0.305 40.557 40.800 0.104 0.000 1.062 309 D HN 0.566 nan 8.370 nan 0.000 0.494 310 Q N -1.520 118.415 119.800 0.225 0.000 2.633 310 Q HA 0.391 4.737 4.340 0.010 0.000 0.289 310 Q C -1.140 175.007 176.000 0.246 0.000 0.940 310 Q CA -0.780 55.182 55.803 0.265 0.000 0.785 310 Q CB 0.787 29.718 28.738 0.321 0.000 1.467 310 Q HN -0.297 nan 8.270 nan 0.000 0.401 311 D N 0.124 120.651 120.400 0.212 0.000 2.469 311 D HA 0.223 4.869 4.640 0.010 0.000 0.213 311 D C 0.004 176.383 176.300 0.131 0.000 1.135 311 D CA 0.510 54.597 54.000 0.145 0.000 0.834 311 D CB 1.571 42.434 40.800 0.104 0.000 1.009 311 D HN 0.441 nan 8.370 nan 0.000 0.507 312 V N -1.475 118.542 119.914 0.172 0.000 3.141 312 V HA 0.517 4.643 4.120 0.010 0.000 0.312 312 V C 0.954 177.223 176.094 0.292 0.000 1.157 312 V CA -1.006 61.380 62.300 0.145 0.000 1.041 312 V CB 2.583 34.400 31.823 -0.009 0.000 1.071 312 V HN -0.055 nan 8.190 nan 0.000 0.441 313 R N 0.395 121.068 120.500 0.288 0.000 2.246 313 R HA 0.027 4.373 4.340 0.010 0.000 0.199 313 R C 1.702 178.128 176.300 0.211 0.000 0.984 313 R CA 0.810 57.114 56.100 0.339 0.000 1.015 313 R CB -0.161 30.297 30.300 0.265 0.000 0.930 313 R HN 0.917 nan 8.270 nan 0.000 0.475 314 W N 4.380 125.723 121.300 0.072 0.000 2.333 314 W HA -0.256 4.411 4.660 0.011 0.000 0.316 314 W C 1.155 177.796 176.519 0.204 0.000 1.215 314 W CA 2.485 59.918 57.345 0.147 0.000 1.278 314 W CB -0.406 29.113 29.460 0.099 0.000 1.154 314 W HN 0.324 nan 8.180 nan 0.000 0.486 315 N N 0.731 119.774 118.700 0.572 0.000 2.223 315 N HA -0.183 4.563 4.740 0.010 0.000 0.185 315 N C 1.557 177.007 175.510 -0.101 0.000 1.016 315 N CA 2.295 55.461 53.050 0.193 0.000 0.863 315 N CB -1.331 37.207 38.487 0.085 0.000 0.983 315 N HN 0.134 nan 8.380 nan 0.000 0.429 316 V N 1.532 121.351 119.914 -0.158 0.000 2.307 316 V HA -0.137 3.989 4.120 0.010 0.000 0.245 316 V C 2.450 178.339 176.094 -0.342 0.000 1.045 316 V CA 1.332 63.458 62.300 -0.290 0.000 1.024 316 V CB -0.488 31.087 31.823 -0.412 0.000 0.651 316 V HN 0.267 nan 8.190 nan 0.000 0.449 317 I N -0.291 120.001 120.570 -0.464 0.000 2.315 317 I HA -0.204 3.972 4.170 0.010 0.000 0.248 317 I C 2.707 178.182 176.117 -1.070 0.000 1.117 317 I CA 1.499 62.296 61.300 -0.838 0.000 1.404 317 I CB -0.618 36.725 38.000 -1.095 0.000 1.071 317 I HN 0.286 nan 8.210 nan 0.000 0.419 318 S N 1.162 116.360 115.700 -0.837 0.000 2.359 318 S HA -0.191 4.285 4.470 0.010 0.000 0.223 318 S C 2.120 176.555 174.600 -0.275 0.000 1.039 318 S CA 1.992 59.957 58.200 -0.392 0.000 1.042 318 S CB -0.700 62.444 63.200 -0.092 0.000 0.915 318 S HN 0.592 nan 8.310 nan 0.000 0.439 319 G N 0.282 108.934 108.800 -0.247 0.000 2.443 319 G HA2 0.029 3.995 3.960 0.010 0.000 0.219 319 G HA3 0.029 3.995 3.960 0.010 0.000 0.219 319 G C 1.538 176.304 174.900 -0.222 0.000 1.131 319 G CA 0.857 45.841 45.100 -0.194 0.000 0.775 319 G HN 0.665 nan 8.290 nan 0.000 0.547 320 A N 0.243 122.879 122.820 -0.306 0.000 2.070 320 A HA 0.176 4.502 4.320 0.010 0.000 0.220 320 A C 2.012 179.417 177.584 -0.297 0.000 1.159 320 A CA 1.887 53.755 52.037 -0.283 0.000 0.656 320 A CB -0.253 18.550 19.000 -0.329 0.000 0.800 320 A HN 1.047 nan 8.150 nan 0.000 0.453 321 V N -3.047 116.674 119.914 -0.321 0.000 3.017 321 V HA 0.277 4.403 4.120 0.010 0.000 0.354 321 V C -0.381 175.664 176.094 -0.081 0.000 1.389 321 V CA -0.101 62.059 62.300 -0.233 0.000 1.163 321 V CB 0.069 31.651 31.823 -0.402 0.000 1.178 321 V HN 0.226 nan 8.190 nan 0.000 0.547 322 D N 3.165 123.509 120.400 -0.092 0.000 2.416 322 D HA 0.083 4.729 4.640 0.010 0.000 0.240 322 D C 1.061 177.330 176.300 -0.051 0.000 1.250 322 D CA 0.228 54.203 54.000 -0.042 0.000 0.967 322 D CB 0.849 41.615 40.800 -0.056 0.000 1.059 322 D HN 0.673 nan 8.370 nan 0.000 0.512 323 D N 2.629 123.004 120.400 -0.042 0.000 2.358 323 D HA -0.117 4.529 4.640 0.010 0.000 0.241 323 D C 0.016 176.267 176.300 -0.082 0.000 1.094 323 D CA -0.145 53.797 54.000 -0.097 0.000 0.907 323 D CB -0.315 40.409 40.800 -0.128 0.000 0.893 323 D HN 0.303 nan 8.370 nan 0.000 0.528 324 R N 1.343 121.819 120.500 -0.040 0.000 2.404 324 R HA 0.135 4.481 4.340 0.010 0.000 0.315 324 R C 0.668 176.954 176.300 -0.023 0.000 1.032 324 R CA 0.039 56.129 56.100 -0.018 0.000 0.992 324 R CB 0.145 30.445 30.300 -0.000 0.000 0.959 324 R HN 0.232 nan 8.270 nan 0.000 0.428 325 T N 1.142 115.692 114.554 -0.006 0.000 2.856 325 T HA 0.008 4.363 4.350 0.010 0.000 0.329 325 T C -1.624 173.068 174.700 -0.013 0.000 1.094 325 T CA -1.336 60.767 62.100 0.005 0.000 1.112 325 T CB 0.626 69.532 68.868 0.063 0.000 1.009 325 T HN 0.281 nan 8.240 nan 0.000 0.550 326 P HA -0.103 nan 4.420 nan 0.000 0.216 326 P C 1.671 178.925 177.300 -0.076 0.000 1.150 326 P CA 0.939 64.007 63.100 -0.053 0.000 0.837 326 P CB 0.039 31.701 31.700 -0.063 0.000 0.786 327 K N 0.451 120.770 120.400 -0.135 0.000 2.032 327 K HA -0.224 4.102 4.320 0.010 0.000 0.218 327 K C 1.961 178.552 176.600 -0.016 0.000 1.054 327 K CA 1.801 58.002 56.287 -0.143 0.000 0.941 327 K CB -1.224 31.121 32.500 -0.258 0.000 0.720 327 K HN 0.342 nan 8.250 nan 0.000 0.449 328 E N 0.023 120.241 120.200 0.029 0.000 2.204 328 E HA -0.128 4.228 4.350 0.010 0.000 0.195 328 E C 1.950 178.570 176.600 0.034 0.000 0.990 328 E CA 0.821 57.252 56.400 0.053 0.000 0.821 328 E CB -0.023 29.715 29.700 0.064 0.000 0.750 328 E HN 0.231 nan 8.360 nan 0.000 0.477 329 R N -0.508 119.997 120.500 0.009 0.000 2.310 329 R HA 0.079 4.425 4.340 0.010 0.000 0.202 329 R C 0.802 177.102 176.300 -0.001 0.000 0.933 329 R CA 0.443 56.545 56.100 0.003 0.000 1.054 329 R CB 0.458 30.751 30.300 -0.011 0.000 0.985 329 R HN 0.159 nan 8.270 nan 0.000 0.489 330 G N 1.662 110.458 108.800 -0.007 0.000 2.323 330 G HA2 -0.249 3.717 3.960 0.010 0.000 0.292 330 G HA3 -0.249 3.717 3.960 0.010 0.000 0.292 330 G C 0.003 174.889 174.900 -0.023 0.000 1.040 330 G CA 0.578 45.671 45.100 -0.012 0.000 0.942 330 G HN 0.296 nan 8.290 nan 0.000 0.506 331 V N -3.925 115.967 119.914 -0.037 0.000 3.102 331 V HA 0.973 5.099 4.120 0.010 0.000 0.312 331 V C 0.560 176.623 176.094 -0.051 0.000 1.135 331 V CA -0.771 61.505 62.300 -0.039 0.000 1.022 331 V CB 1.581 33.383 31.823 -0.036 0.000 1.056 331 V HN 1.869 nan 8.190 nan 0.000 0.436 332 A N 2.593 125.387 122.820 -0.044 0.000 2.511 332 A HA 0.621 4.947 4.320 0.010 0.000 0.242 332 A C -2.069 175.492 177.584 -0.039 0.000 1.069 332 A CA -0.644 51.368 52.037 -0.043 0.000 0.763 332 A CB -0.942 18.039 19.000 -0.032 0.000 1.001 332 A HN 0.862 nan 8.150 nan 0.000 0.498 333 P HA 0.174 nan 4.420 nan 0.000 0.270 333 P C 0.434 177.733 177.300 -0.002 0.000 1.223 333 P CA -0.186 62.906 63.100 -0.013 0.000 0.785 333 P CB 0.368 32.069 31.700 0.002 0.000 0.923 334 L N 0.497 121.724 121.223 0.008 0.000 2.209 334 L HA 0.087 4.432 4.340 0.010 0.000 0.207 334 L C 0.906 177.797 176.870 0.034 0.000 1.094 334 L CA 1.149 55.992 54.840 0.006 0.000 0.790 334 L CB -0.413 41.642 42.059 -0.006 0.000 0.932 334 L HN 0.230 nan 8.230 nan 0.000 0.447 335 L N 0.240 121.505 121.223 0.071 0.000 2.457 335 L HA 0.289 4.635 4.340 0.010 0.000 0.252 335 L C -1.823 175.135 176.870 0.147 0.000 1.132 335 L CA -1.200 53.721 54.840 0.136 0.000 0.938 335 L CB 1.285 43.480 42.059 0.228 0.000 1.246 335 L HN -0.187 nan 8.230 nan 0.000 0.476 336 P HA -0.142 nan 4.420 nan 0.000 0.221 336 P C 0.924 178.243 177.300 0.031 0.000 1.145 336 P CA 1.178 64.305 63.100 0.045 0.000 0.795 336 P CB 0.172 31.883 31.700 0.018 0.000 0.775 337 K N -2.431 117.965 120.400 -0.007 0.000 2.365 337 K HA -0.028 4.298 4.320 0.010 0.000 0.197 337 K C 1.428 177.915 176.600 -0.189 0.000 1.042 337 K CA 0.989 57.201 56.287 -0.125 0.000 0.987 337 K CB -0.224 32.137 32.500 -0.231 0.000 0.779 337 K HN 0.251 nan 8.250 nan 0.000 0.484 338 Y N 0.795 121.127 120.300 0.053 0.000 2.314 338 Y HA 0.073 4.629 4.550 0.009 0.000 0.294 338 Y C 1.159 177.110 175.900 0.085 0.000 1.139 338 Y CA 0.151 58.294 58.100 0.071 0.000 1.162 338 Y CB 0.078 38.579 38.460 0.068 0.000 1.121 338 Y HN -0.060 nan 8.280 nan 0.000 0.529 339 N N 1.948 120.791 118.700 0.239 0.000 2.663 339 N HA 0.016 4.762 4.740 0.010 0.000 0.250 339 N C -0.879 174.705 175.510 0.122 0.000 1.129 339 N CA 0.051 53.198 53.050 0.162 0.000 0.995 339 N CB -0.047 38.506 38.487 0.109 0.000 1.324 339 N HN 0.087 nan 8.380 nan 0.000 0.512 340 K N 2.408 122.899 120.400 0.152 0.000 2.315 340 K HA -0.028 4.298 4.320 0.010 0.000 0.281 340 K C 0.036 176.723 176.600 0.146 0.000 1.086 340 K CA 0.363 56.733 56.287 0.138 0.000 1.042 340 K CB -0.446 32.152 32.500 0.163 0.000 0.949 340 K HN 0.573 nan 8.250 nan 0.000 0.450 341 N N 2.900 121.636 118.700 0.059 0.000 2.741 341 N HA -0.230 4.516 4.740 0.010 0.000 0.251 341 N C 0.447 175.780 175.510 -0.295 0.000 1.112 341 N CA 0.256 53.284 53.050 -0.037 0.000 0.750 341 N CB -1.051 37.504 38.487 0.113 0.000 1.119 341 N HN 0.916 nan 8.380 nan 0.000 0.561 342 G N -1.314 107.381 108.800 -0.176 0.000 2.155 342 G HA2 -0.367 3.599 3.960 0.010 0.000 0.257 342 G HA3 -0.367 3.599 3.960 0.010 0.000 0.257 342 G C 0.437 175.188 174.900 -0.249 0.000 0.983 342 G CA 0.568 45.531 45.100 -0.229 0.000 0.676 342 G HN 0.525 nan 8.290 nan 0.000 0.528 343 F N 1.292 121.286 119.950 0.074 0.000 2.765 343 F HA 0.342 4.875 4.527 0.010 0.000 0.302 343 F C 2.362 178.227 175.800 0.108 0.000 1.111 343 F CA 0.494 58.547 58.000 0.089 0.000 1.359 343 F CB 0.174 39.233 39.000 0.098 0.000 1.097 343 F HN 0.502 nan 8.300 nan 0.000 0.577 344 G N 1.270 110.207 108.800 0.228 0.000 2.698 344 G HA2 -0.408 3.558 3.960 0.010 0.000 0.346 344 G HA3 -0.408 3.558 3.960 0.010 0.000 0.346 344 G C 1.458 176.527 174.900 0.283 0.000 1.287 344 G CA 0.407 45.622 45.100 0.191 0.000 0.990 344 G HN 0.488 nan 8.290 nan 0.000 0.545 345 G N -0.276 108.682 108.800 0.264 0.000 3.088 345 G HA2 0.431 4.397 3.960 0.010 0.000 0.212 345 G HA3 0.431 4.397 3.960 0.010 0.000 0.212 345 G C 0.667 175.977 174.900 0.683 0.000 1.173 345 G CA 0.195 45.595 45.100 0.501 0.000 0.779 345 G HN 0.681 nan 8.290 nan 0.000 0.540 346 I N 1.983 122.830 120.570 0.463 0.000 2.598 346 I HA 0.220 4.396 4.170 0.010 0.000 0.284 346 I C 1.197 177.454 176.117 0.232 0.000 1.140 346 I CA -0.549 60.986 61.300 0.391 0.000 1.420 346 I CB 1.025 39.194 38.000 0.282 0.000 1.387 346 I HN 0.101 nan 8.210 nan 0.000 0.553 347 A N 6.081 128.985 122.820 0.141 0.000 2.561 347 A HA -0.035 4.291 4.320 0.010 0.000 0.234 347 A C 1.474 179.050 177.584 -0.012 0.000 1.055 347 A CA -0.165 51.898 52.037 0.044 0.000 0.756 347 A CB 0.222 19.202 19.000 -0.034 0.000 0.986 347 A HN 0.842 nan 8.150 nan 0.000 0.505 348 K N 1.623 122.010 120.400 -0.021 0.000 2.034 348 K HA -0.228 4.098 4.320 0.010 0.000 0.214 348 K C 1.161 177.703 176.600 -0.097 0.000 1.051 348 K CA 2.683 58.929 56.287 -0.069 0.000 0.931 348 K CB -0.349 32.127 32.500 -0.039 0.000 0.715 348 K HN 0.892 nan 8.250 nan 0.000 0.446 349 D N -0.489 119.870 120.400 -0.067 0.000 2.392 349 D HA -0.093 4.553 4.640 0.010 0.000 0.228 349 D C 1.180 177.441 176.300 -0.065 0.000 1.003 349 D CA 1.050 55.013 54.000 -0.063 0.000 0.917 349 D CB -0.175 40.594 40.800 -0.050 0.000 0.890 349 D HN 0.235 nan 8.370 nan 0.000 0.532 350 V N -4.393 115.474 119.914 -0.079 0.000 3.398 350 V HA 0.167 4.293 4.120 0.010 0.000 0.298 350 V C 1.698 177.726 176.094 -0.109 0.000 1.496 350 V CA -0.316 61.948 62.300 -0.061 0.000 1.044 350 V CB -0.244 31.571 31.823 -0.014 0.000 0.880 350 V HN -0.052 nan 8.190 nan 0.000 0.443 351 Q N 2.304 121.957 119.800 -0.245 0.000 2.226 351 Q HA -0.202 4.144 4.340 0.010 0.000 0.204 351 Q C 1.806 177.619 176.000 -0.311 0.000 0.975 351 Q CA 1.981 57.477 55.803 -0.512 0.000 0.866 351 Q CB -0.275 27.761 28.738 -1.170 0.000 0.915 351 Q HN 0.923 nan 8.270 nan 0.000 0.440 352 D N 1.643 121.938 120.400 -0.174 0.000 2.218 352 D HA -0.194 4.452 4.640 0.010 0.000 0.204 352 D C 1.105 177.409 176.300 0.006 0.000 0.976 352 D CA 1.248 55.217 54.000 -0.052 0.000 0.853 352 D CB -0.199 40.580 40.800 -0.035 0.000 0.939 352 D HN 0.409 nan 8.370 nan 0.000 0.481 353 K N 0.283 120.685 120.400 0.004 0.000 2.410 353 K HA 0.253 4.579 4.320 0.010 0.000 0.200 353 K C 0.087 176.730 176.600 0.071 0.000 1.023 353 K CA -0.445 55.866 56.287 0.040 0.000 1.149 353 K CB 0.533 33.054 32.500 0.035 0.000 0.859 353 K HN -0.077 nan 8.250 nan 0.000 0.514 354 V N 2.636 122.604 119.914 0.091 0.000 2.740 354 V HA 0.092 4.218 4.120 0.010 0.000 0.303 354 V C 0.130 176.313 176.094 0.149 0.000 1.054 354 V CA -0.090 62.300 62.300 0.150 0.000 1.106 354 V CB 0.599 32.578 31.823 0.261 0.000 0.957 354 V HN 0.271 nan 8.190 nan 0.000 0.486 355 L N 4.152 125.456 121.223 0.134 0.000 2.342 355 L HA 0.550 4.896 4.340 0.010 0.000 0.271 355 L C 0.203 177.140 176.870 0.113 0.000 1.008 355 L CA -0.825 54.086 54.840 0.119 0.000 0.818 355 L CB 1.494 43.621 42.059 0.113 0.000 1.296 355 L HN 0.515 nan 8.230 nan 0.000 0.427 356 E N 3.180 123.441 120.200 0.100 0.000 2.351 356 E HA 0.229 4.585 4.350 0.010 0.000 0.266 356 E C -0.824 175.835 176.600 0.098 0.000 1.031 356 E CA 0.319 56.771 56.400 0.086 0.000 0.911 356 E CB 1.130 30.875 29.700 0.076 0.000 0.986 356 E HN 0.339 nan 8.360 nan 0.000 0.446 357 I N 5.436 126.062 120.570 0.093 0.000 2.436 357 I HA 0.146 4.322 4.170 0.010 0.000 0.289 357 I C -1.494 174.680 176.117 0.094 0.000 1.010 357 I CA -1.960 59.407 61.300 0.112 0.000 1.098 357 I CB 2.165 40.229 38.000 0.106 0.000 1.266 357 I HN 0.296 nan 8.210 nan 0.000 0.434 358 P HA 0.028 nan 4.420 nan 0.000 0.227 358 P C -0.037 177.276 177.300 0.023 0.000 1.161 358 P CA 0.852 63.999 63.100 0.077 0.000 0.788 358 P CB 0.435 32.210 31.700 0.125 0.000 0.822 359 K N -0.637 119.778 120.400 0.025 0.000 2.426 359 K HA 0.418 4.744 4.320 0.010 0.000 0.251 359 K C -0.240 176.379 176.600 0.033 0.000 0.941 359 K CA -0.658 55.614 56.287 -0.025 0.000 0.808 359 K CB 2.150 34.566 32.500 -0.141 0.000 1.265 359 K HN -0.259 nan 8.250 nan 0.000 0.432 360 S N 1.038 116.760 115.700 0.036 0.000 2.568 360 S HA -0.011 4.465 4.470 0.010 0.000 0.282 360 S C 1.192 175.868 174.600 0.127 0.000 1.338 360 S CA -0.096 58.147 58.200 0.072 0.000 1.045 360 S CB 0.526 63.766 63.200 0.066 0.000 0.873 360 S HN 0.720 nan 8.310 nan 0.000 0.516 361 R N 2.868 123.457 120.500 0.149 0.000 2.285 361 R HA -0.053 4.293 4.340 0.010 0.000 0.213 361 R C 0.156 176.653 176.300 0.329 0.000 1.068 361 R CA 0.782 56.983 56.100 0.169 0.000 1.004 361 R CB -0.377 29.995 30.300 0.121 0.000 0.873 361 R HN 0.709 nan 8.270 nan 0.000 0.467 362 Y N 2.089 122.524 120.300 0.226 0.000 2.369 362 Y HA 0.306 4.861 4.550 0.009 0.000 0.337 362 Y C -0.798 175.149 175.900 0.078 0.000 0.961 362 Y CA -0.187 58.022 58.100 0.182 0.000 1.186 362 Y CB 0.966 39.394 38.460 -0.054 0.000 1.139 362 Y HN 0.304 nan 8.280 nan 0.000 0.494 363 S N 1.936 117.712 115.700 0.128 0.000 2.645 363 S HA 0.311 4.787 4.470 0.010 0.000 0.268 363 S C -0.784 173.991 174.600 0.291 0.000 1.110 363 S CA -0.881 57.517 58.200 0.330 0.000 0.823 363 S CB 0.047 63.326 63.200 0.132 0.000 1.091 363 S HN 0.953 nan 8.310 nan 0.000 0.466 364 S N 0.490 116.292 115.700 0.170 0.000 2.558 364 S HA 0.357 4.833 4.470 0.010 0.000 0.287 364 S C 0.577 175.186 174.600 0.016 0.000 1.321 364 S CA -0.532 57.639 58.200 -0.047 0.000 1.048 364 S CB -0.016 63.062 63.200 -0.204 0.000 0.844 364 S HN 1.305 nan 8.310 nan 0.000 0.512 365 V N 2.760 122.696 119.914 0.037 0.000 2.752 365 V HA -0.089 4.037 4.120 0.010 0.000 0.306 365 V C 1.268 177.503 176.094 0.235 0.000 1.099 365 V CA 0.910 63.275 62.300 0.109 0.000 1.240 365 V CB 0.119 31.916 31.823 -0.043 0.000 0.887 365 V HN 1.016 nan 8.190 nan 0.000 0.499 366 D N 3.435 123.980 120.400 0.241 0.000 2.301 366 D HA 0.205 4.851 4.640 0.010 0.000 0.206 366 D C 0.005 176.395 176.300 0.149 0.000 0.979 366 D CA 0.789 54.964 54.000 0.292 0.000 0.874 366 D CB 0.685 41.495 40.800 0.017 0.000 0.968 366 D HN 0.315 nan 8.370 nan 0.000 0.510 367 L N 0.585 121.862 121.223 0.089 0.000 2.526 367 L HA 0.264 4.610 4.340 0.010 0.000 0.263 367 L C -0.907 176.010 176.870 0.078 0.000 0.943 367 L CA -0.870 54.014 54.840 0.073 0.000 0.859 367 L CB 2.088 44.228 42.059 0.136 0.000 1.313 367 L HN -0.260 nan 8.230 nan 0.000 0.406 368 F N 2.636 122.735 119.950 0.249 0.000 2.563 368 F HA 0.093 4.626 4.527 0.010 0.000 0.363 368 F C 1.414 177.217 175.800 0.005 0.000 1.123 368 F CA 0.013 58.161 58.000 0.247 0.000 1.307 368 F CB 0.450 39.758 39.000 0.513 0.000 1.115 368 F HN 0.371 nan 8.300 nan 0.000 0.592 369 L N 2.150 123.383 121.223 0.016 0.000 2.446 369 L HA 0.220 4.566 4.340 0.010 0.000 0.219 369 L C 1.604 178.146 176.870 -0.547 0.000 1.116 369 L CA 0.408 55.047 54.840 -0.335 0.000 0.844 369 L CB -1.187 40.521 42.059 -0.586 0.000 0.970 369 L HN 0.960 nan 8.230 nan 0.000 0.457 370 G N 0.667 108.982 108.800 -0.808 0.000 2.598 370 G HA2 -0.117 3.849 3.960 0.010 0.000 0.269 370 G HA3 -0.117 3.849 3.960 0.010 0.000 0.269 370 G C 0.768 175.382 174.900 -0.476 0.000 1.289 370 G CA 0.085 44.332 45.100 -1.421 0.000 0.926 370 G HN 0.873 nan 8.290 nan 0.000 0.567 371 G N -2.609 106.024 108.800 -0.280 0.000 2.132 371 G HA2 0.273 4.239 3.960 0.010 0.000 0.234 371 G HA3 0.273 4.239 3.960 0.010 0.000 0.234 371 G C 0.561 175.464 174.900 0.005 0.000 0.989 371 G CA 1.510 46.557 45.100 -0.089 0.000 0.676 371 G HN 2.725 nan 8.290 nan 0.000 0.522 372 S N -1.674 114.080 115.700 0.090 0.000 2.667 372 S HA 0.732 5.208 4.470 0.010 0.000 0.292 372 S C 1.007 175.636 174.600 0.049 0.000 1.126 372 S CA -0.048 58.215 58.200 0.105 0.000 0.881 372 S CB 1.975 65.358 63.200 0.305 0.000 1.132 372 S HN 0.101 nan 8.310 nan 0.000 0.492 373 K N -0.188 120.124 120.400 -0.147 0.000 2.071 373 K HA -0.157 4.169 4.320 0.010 0.000 0.217 373 K C 0.889 177.359 176.600 -0.216 0.000 1.054 373 K CA 2.102 58.189 56.287 -0.333 0.000 0.937 373 K CB -0.518 31.493 32.500 -0.816 0.000 0.719 373 K HN 0.661 nan 8.250 nan 0.000 0.454 374 F N -0.731 119.313 119.950 0.157 0.000 2.797 374 F HA 0.117 4.650 4.527 0.010 0.000 0.302 374 F C 0.757 176.480 175.800 -0.129 0.000 1.130 374 F CA -0.377 57.693 58.000 0.116 0.000 1.387 374 F CB -0.260 38.928 39.000 0.312 0.000 1.107 374 F HN -0.099 nan 8.300 nan 0.000 0.577 375 F N 1.848 121.647 119.950 -0.253 0.000 2.394 375 F HA 0.408 4.941 4.527 0.010 0.000 0.340 375 F C -0.145 175.396 175.800 -0.431 0.000 1.105 375 F CA -0.790 56.825 58.000 -0.642 0.000 1.124 375 F CB 0.461 39.196 39.000 -0.442 0.000 1.145 375 F HN -0.148 nan 8.300 nan 0.000 0.505 376 N N 5.015 122.654 118.700 -1.769 0.000 2.260 376 N HA 0.190 4.936 4.740 0.010 0.000 0.293 376 N C 0.331 174.679 175.510 -1.937 0.000 1.058 376 N CA -0.560 51.535 53.050 -1.593 0.000 0.824 376 N CB 2.007 39.726 38.487 -1.280 0.000 1.551 376 N HN 0.925 nan 8.380 nan 0.000 0.475 377 R N 1.116 120.951 120.500 -1.109 0.000 2.193 377 R HA -0.079 4.267 4.340 0.010 0.000 0.229 377 R C 1.428 177.513 176.300 -0.358 0.000 1.110 377 R CA 2.292 58.088 56.100 -0.508 0.000 0.988 377 R CB -0.203 30.046 30.300 -0.085 0.000 0.871 377 R HN 0.718 nan 8.270 nan 0.000 0.458 378 T N -2.118 112.132 114.554 -0.507 0.000 3.007 378 T HA -0.111 4.245 4.350 0.010 0.000 0.270 378 T C 1.281 175.910 174.700 -0.119 0.000 1.107 378 T CA 0.677 62.618 62.100 -0.266 0.000 1.118 378 T CB -0.348 68.390 68.868 -0.216 0.000 0.889 378 T HN 0.212 nan 8.240 nan 0.000 0.506 379 Y N 1.899 122.027 120.300 -0.287 0.000 2.333 379 Y HA 0.126 4.682 4.550 0.010 0.000 0.290 379 Y C 1.244 177.231 175.900 0.145 0.000 1.144 379 Y CA -0.466 57.483 58.100 -0.251 0.000 1.228 379 Y CB -0.937 37.274 38.460 -0.416 0.000 0.985 379 Y HN 0.256 nan 8.280 nan 0.000 0.542 380 N N 2.084 120.968 118.700 0.306 0.000 2.968 380 N HA 0.011 4.756 4.740 0.010 0.000 0.271 380 N C -0.362 175.209 175.510 0.101 0.000 1.174 380 N CA 0.124 53.322 53.050 0.246 0.000 1.096 380 N CB -0.056 38.598 38.487 0.278 0.000 1.403 380 N HN 0.390 nan 8.380 nan 0.000 0.522 381 D N -1.118 119.318 120.400 0.061 0.000 2.587 381 D HA 0.013 4.659 4.640 0.010 0.000 0.233 381 D C 0.277 176.519 176.300 -0.096 0.000 1.213 381 D CA -0.370 53.642 54.000 0.021 0.000 0.827 381 D CB -0.178 40.673 40.800 0.084 0.000 1.006 381 D HN 0.228 nan 8.370 nan 0.000 0.490 382 T N -2.969 111.480 114.554 -0.176 0.000 2.907 382 T HA 0.339 4.695 4.350 0.010 0.000 0.290 382 T C -0.132 174.523 174.700 -0.075 0.000 1.066 382 T CA -1.088 60.837 62.100 -0.291 0.000 1.012 382 T CB 1.519 69.782 68.868 -1.007 0.000 1.184 382 T HN -0.103 nan 8.240 nan 0.000 0.522 383 N N 0.964 119.696 118.700 0.054 0.000 2.416 383 N HA 0.230 4.976 4.740 0.010 0.000 0.271 383 N C -1.039 174.599 175.510 0.214 0.000 1.245 383 N CA -0.205 52.937 53.050 0.152 0.000 0.940 383 N CB -0.346 38.252 38.487 0.184 0.000 1.175 383 N HN 0.552 nan 8.380 nan 0.000 0.483 384 V N 5.983 125.973 119.914 0.126 0.000 2.454 384 V HA 0.315 4.441 4.120 0.010 0.000 0.267 384 V C -2.121 174.045 176.094 0.120 0.000 0.993 384 V CA -1.464 60.869 62.300 0.055 0.000 0.836 384 V CB 1.053 32.840 31.823 -0.060 0.000 1.055 384 V HN 0.572 nan 8.190 nan 0.000 0.452 385 P HA 0.288 nan 4.420 nan 0.000 0.266 385 P C -0.310 177.157 177.300 0.279 0.000 1.195 385 P CA 0.288 63.517 63.100 0.214 0.000 0.768 385 P CB 0.641 32.466 31.700 0.208 0.000 0.838 386 I N -0.867 119.819 120.570 0.194 0.000 2.934 386 I HA 0.572 4.748 4.170 0.010 0.000 0.306 386 I C -0.667 175.531 176.117 0.135 0.000 1.110 386 I CA -1.161 60.247 61.300 0.180 0.000 1.019 386 I CB 2.444 40.530 38.000 0.143 0.000 1.227 386 I HN 0.014 nan 8.210 nan 0.000 0.434 387 N N 3.462 122.240 118.700 0.129 0.000 2.469 387 N HA 0.162 4.908 4.740 0.010 0.000 0.239 387 N C 0.279 175.839 175.510 0.084 0.000 1.053 387 N CA 0.237 53.354 53.050 0.112 0.000 0.937 387 N CB 1.026 39.599 38.487 0.143 0.000 1.163 387 N HN 0.782 nan 8.380 nan 0.000 0.509 388 E N 2.493 122.738 120.200 0.075 0.000 2.158 388 E HA -0.127 4.228 4.350 0.010 0.000 0.191 388 E C 1.433 178.059 176.600 0.044 0.000 0.982 388 E CA 0.706 57.144 56.400 0.064 0.000 0.823 388 E CB 0.277 30.018 29.700 0.069 0.000 0.766 388 E HN 0.590 nan 8.360 nan 0.000 0.468 389 K N 0.749 121.173 120.400 0.039 0.000 2.044 389 K HA -0.198 4.128 4.320 0.010 0.000 0.210 389 K C 1.979 178.577 176.600 -0.003 0.000 1.049 389 K CA 1.568 57.867 56.287 0.021 0.000 0.927 389 K CB -0.063 32.452 32.500 0.026 0.000 0.713 389 K HN -0.012 nan 8.250 nan 0.000 0.443 390 V N 1.570 121.480 119.914 -0.007 0.000 2.307 390 V HA -0.246 3.880 4.120 0.010 0.000 0.245 390 V C 2.356 178.415 176.094 -0.059 0.000 1.045 390 V CA 1.578 63.836 62.300 -0.070 0.000 1.024 390 V CB -0.504 31.255 31.823 -0.106 0.000 0.651 390 V HN 0.368 nan 8.190 nan 0.000 0.449 391 L N 1.409 122.627 121.223 -0.009 0.000 1.990 391 L HA -0.129 4.217 4.340 0.010 0.000 0.213 391 L C 2.405 179.273 176.870 -0.002 0.000 1.072 391 L CA 2.643 57.483 54.840 -0.000 0.000 0.755 391 L CB -1.438 40.638 42.059 0.028 0.000 0.889 391 L HN 0.298 nan 8.230 nan 0.000 0.432 392 G N -0.886 107.920 108.800 0.010 0.000 2.599 392 G HA2 -0.449 3.517 3.960 0.010 0.000 0.219 392 G HA3 -0.449 3.517 3.960 0.010 0.000 0.219 392 G C 1.741 176.628 174.900 -0.022 0.000 1.193 392 G CA 1.249 46.353 45.100 0.006 0.000 0.778 392 G HN 0.446 nan 8.290 nan 0.000 0.589 393 R N 0.348 120.821 120.500 -0.045 0.000 2.148 393 R HA 0.180 4.526 4.340 0.010 0.000 0.227 393 R C 2.458 178.696 176.300 -0.103 0.000 1.103 393 R CA 0.921 56.978 56.100 -0.072 0.000 0.983 393 R CB -0.526 29.725 30.300 -0.082 0.000 0.874 393 R HN 0.439 nan 8.270 nan 0.000 0.451 394 L N -0.306 120.850 121.223 -0.112 0.000 2.313 394 L HA 0.013 4.359 4.340 0.010 0.000 0.214 394 L C 1.922 178.720 176.870 -0.119 0.000 1.119 394 L CA 0.549 55.299 54.840 -0.151 0.000 0.809 394 L CB -0.191 41.777 42.059 -0.152 0.000 0.933 394 L HN 0.195 nan 8.230 nan 0.000 0.449 395 L N -1.006 120.180 121.223 -0.062 0.000 2.131 395 L HA -0.006 4.340 4.340 0.010 0.000 0.206 395 L C 0.534 177.379 176.870 -0.042 0.000 1.087 395 L CA 0.836 55.658 54.840 -0.029 0.000 0.767 395 L CB 0.100 42.175 42.059 0.027 0.000 0.917 395 L HN 0.137 nan 8.230 nan 0.000 0.441 396 E N 1.245 121.417 120.200 -0.047 0.000 2.437 396 E HA 0.305 4.661 4.350 0.010 0.000 0.238 396 E C -1.383 175.182 176.600 -0.059 0.000 0.969 396 E CA -0.115 56.258 56.400 -0.044 0.000 0.759 396 E CB 1.194 30.879 29.700 -0.026 0.000 1.283 396 E HN 0.393 nan 8.360 nan 0.000 0.416 397 N N -0.333 118.323 118.700 -0.072 0.000 2.927 397 N HA 0.203 4.949 4.740 0.010 0.000 0.248 397 N C -0.502 174.959 175.510 -0.082 0.000 1.443 397 N CA -0.697 52.303 53.050 -0.085 0.000 0.870 397 N CB 0.993 39.408 38.487 -0.120 0.000 1.444 397 N HN -0.040 nan 8.380 nan 0.000 0.519 398 D N -0.961 119.388 120.400 -0.084 0.000 2.363 398 D HA 0.117 4.763 4.640 0.010 0.000 0.214 398 D C 0.113 176.366 176.300 -0.078 0.000 1.093 398 D CA 0.034 53.994 54.000 -0.066 0.000 0.837 398 D CB 0.465 41.238 40.800 -0.046 0.000 0.948 398 D HN 0.614 nan 8.370 nan 0.000 0.507 399 K N 0.494 120.822 120.400 -0.121 0.000 2.367 399 K HA 0.405 4.731 4.320 0.010 0.000 0.198 399 K C 0.637 177.176 176.600 -0.101 0.000 1.132 399 K CA 0.172 56.375 56.287 -0.139 0.000 0.941 399 K CB 1.474 33.802 32.500 -0.286 0.000 1.052 399 K HN 0.058 nan 8.250 nan 0.000 0.507 400 A N 2.623 125.369 122.820 -0.124 0.000 2.771 400 A HA 0.328 4.653 4.320 0.010 0.000 0.301 400 A C -2.987 174.488 177.584 -0.180 0.000 1.194 400 A CA -1.021 50.945 52.037 -0.119 0.000 0.837 400 A CB 0.463 19.407 19.000 -0.094 0.000 1.438 400 A HN -0.123 nan 8.150 nan 0.000 0.436 401 P HA 0.479 nan 4.420 nan 0.000 0.282 401 P C -0.350 176.864 177.300 -0.144 0.000 1.262 401 P CA 0.070 63.097 63.100 -0.123 0.000 0.773 401 P CB 0.826 32.481 31.700 -0.075 0.000 0.879 402 L N 2.888 124.010 121.223 -0.169 0.000 2.334 402 L HA 0.419 4.765 4.340 0.010 0.000 0.270 402 L C 1.023 177.844 176.870 -0.081 0.000 1.018 402 L CA -1.025 53.704 54.840 -0.185 0.000 0.811 402 L CB 1.046 42.943 42.059 -0.270 0.000 1.271 402 L HN 0.416 nan 8.230 nan 0.000 0.443 403 D N -0.286 120.078 120.400 -0.060 0.000 2.357 403 D HA -0.090 4.556 4.640 0.010 0.000 0.242 403 D C 0.629 176.958 176.300 0.050 0.000 1.153 403 D CA -0.325 53.678 54.000 0.005 0.000 0.918 403 D CB 1.369 42.167 40.800 -0.003 0.000 1.181 403 D HN 0.551 nan 8.370 nan 0.000 0.435 404 Y N 1.244 121.534 120.300 -0.017 0.000 2.097 404 Y HA -0.267 4.289 4.550 0.010 0.000 0.282 404 Y C 1.820 177.733 175.900 0.022 0.000 1.152 404 Y CA 2.158 60.262 58.100 0.007 0.000 1.136 404 Y CB -0.224 38.246 38.460 0.018 0.000 0.975 404 Y HN 0.365 nan 8.280 nan 0.000 0.498 405 D N 0.236 120.659 120.400 0.037 0.000 2.106 405 D HA -0.226 4.420 4.640 0.010 0.000 0.191 405 D C 2.190 178.404 176.300 -0.144 0.000 0.997 405 D CA 1.774 55.731 54.000 -0.072 0.000 0.834 405 D CB -0.683 40.096 40.800 -0.034 0.000 0.956 405 D HN 0.400 nan 8.370 nan 0.000 0.448 406 L N 1.039 122.184 121.223 -0.130 0.000 2.131 406 L HA -0.096 4.250 4.340 0.010 0.000 0.210 406 L C 2.204 179.098 176.870 0.039 0.000 1.092 406 L CA 1.579 56.352 54.840 -0.112 0.000 0.759 406 L CB -0.640 41.369 42.059 -0.084 0.000 0.903 406 L HN -0.038 nan 8.230 nan 0.000 0.435 407 A N -0.788 122.030 122.820 -0.003 0.000 1.933 407 A HA -0.270 4.056 4.320 0.010 0.000 0.218 407 A C 2.444 180.036 177.584 0.013 0.000 1.175 407 A CA 1.952 54.006 52.037 0.029 0.000 0.628 407 A CB -0.553 18.416 19.000 -0.052 0.000 0.814 407 A HN 0.478 nan 8.150 nan 0.000 0.444 408 K N -1.193 119.129 120.400 -0.130 0.000 2.057 408 K HA -0.229 4.097 4.320 0.010 0.000 0.207 408 K C 1.991 178.616 176.600 0.041 0.000 1.049 408 K CA 1.711 57.926 56.287 -0.121 0.000 0.931 408 K CB -0.314 32.022 32.500 -0.274 0.000 0.714 408 K HN 0.750 nan 8.250 nan 0.000 0.440 409 H N -0.776 118.242 119.070 -0.087 0.000 2.319 409 H HA -0.155 4.407 4.556 0.010 0.000 0.299 409 H C 1.566 176.869 175.328 -0.042 0.000 1.092 409 H CA 2.417 58.397 56.048 -0.114 0.000 1.302 409 H CB -0.177 29.378 29.762 -0.344 0.000 1.373 409 H HN 0.161 nan 8.280 nan 0.000 0.497 410 F N 0.449 120.472 119.950 0.120 0.000 2.206 410 F HA 0.050 4.583 4.527 0.010 0.000 0.298 410 F C 2.813 178.693 175.800 0.133 0.000 1.090 410 F CA 0.986 59.064 58.000 0.131 0.000 1.323 410 F CB -0.933 38.166 39.000 0.165 0.000 1.028 410 F HN 0.369 nan 8.300 nan 0.000 0.492 411 A N -0.806 122.148 122.820 0.224 0.000 1.978 411 A HA -0.285 4.040 4.320 0.010 0.000 0.220 411 A C 1.959 179.664 177.584 0.200 0.000 1.170 411 A CA 2.215 54.349 52.037 0.162 0.000 0.636 411 A CB -1.136 17.915 19.000 0.086 0.000 0.810 411 A HN 0.546 nan 8.150 nan 0.000 0.448 412 H N -0.208 118.911 119.070 0.083 0.000 2.403 412 H HA 0.124 4.686 4.556 0.011 0.000 0.298 412 H C 1.664 177.033 175.328 0.069 0.000 1.059 412 H CA 1.427 57.516 56.048 0.069 0.000 1.363 412 H CB -0.266 29.523 29.762 0.045 0.000 1.410 412 H HN 0.333 nan 8.280 nan 0.000 0.528 413 L N -0.480 120.680 121.223 -0.104 0.000 2.079 413 L HA -0.219 4.127 4.340 0.010 0.000 0.210 413 L C 1.242 178.019 176.870 -0.155 0.000 1.081 413 L CA 1.207 55.943 54.840 -0.173 0.000 0.752 413 L CB -0.563 41.476 42.059 -0.033 0.000 0.896 413 L HN 0.345 nan 8.230 nan 0.000 0.433 414 Y N 0.407 120.673 120.300 -0.057 0.000 2.471 414 Y HA 0.054 4.609 4.550 0.009 0.000 0.321 414 Y C 1.822 177.707 175.900 -0.025 0.000 1.195 414 Y CA 0.049 58.142 58.100 -0.012 0.000 1.272 414 Y CB -0.524 37.967 38.460 0.052 0.000 1.097 414 Y HN 0.251 nan 8.280 nan 0.000 0.507 415 I N -2.511 118.052 120.570 -0.010 0.000 3.793 415 I HA 0.240 4.415 4.170 0.010 0.000 0.315 415 I C 0.390 176.499 176.117 -0.014 0.000 1.275 415 I CA -0.109 61.198 61.300 0.013 0.000 1.214 415 I CB 0.067 38.074 38.000 0.011 0.000 1.018 415 I HN -0.196 nan 8.210 nan 0.000 0.439 416 R N 2.190 122.644 120.500 -0.077 0.000 2.598 416 R HA 0.420 4.766 4.340 0.010 0.000 0.279 416 R C -0.740 175.541 176.300 -0.031 0.000 0.984 416 R CA -0.660 55.399 56.100 -0.069 0.000 0.999 416 R CB 0.902 31.118 30.300 -0.141 0.000 1.114 416 R HN 0.127 nan 8.270 nan 0.000 0.493 417 D N 2.783 123.207 120.400 0.041 0.000 2.264 417 D HA 0.265 4.911 4.640 0.010 0.000 0.249 417 D C -2.020 174.331 176.300 0.085 0.000 1.070 417 D CA -1.397 52.676 54.000 0.122 0.000 0.912 417 D CB 0.765 41.768 40.800 0.338 0.000 1.193 417 D HN 0.130 nan 8.370 nan 0.000 0.427 418 P HA -0.017 nan 4.420 nan 0.000 0.267 418 P C 0.437 177.833 177.300 0.160 0.000 1.200 418 P CA -0.100 63.038 63.100 0.062 0.000 0.772 418 P CB 0.713 32.457 31.700 0.073 0.000 0.855 419 V N -1.233 118.733 119.914 0.086 0.000 3.276 419 V HA 0.308 4.434 4.120 0.010 0.000 0.319 419 V C 0.185 176.355 176.094 0.126 0.000 1.476 419 V CA -0.085 62.295 62.300 0.134 0.000 1.097 419 V CB -0.399 31.463 31.823 0.065 0.000 0.988 419 V HN 0.725 nan 8.190 nan 0.000 0.473 420 S N -0.381 115.365 115.700 0.076 0.000 2.605 420 S HA 0.702 5.178 4.470 0.010 0.000 0.279 420 S C -0.781 173.788 174.600 -0.053 0.000 1.166 420 S CA -0.056 58.188 58.200 0.074 0.000 0.975 420 S CB 1.756 65.011 63.200 0.091 0.000 1.111 420 S HN 0.350 nan 8.310 nan 0.000 0.465 421 T N 3.773 118.328 114.554 0.001 0.000 3.032 421 T HA 0.603 4.959 4.350 0.010 0.000 0.312 421 T C -1.085 173.661 174.700 0.077 0.000 1.078 421 T CA -0.556 61.477 62.100 -0.111 0.000 1.028 421 T CB 0.522 69.395 68.868 0.009 0.000 1.091 421 T HN 0.495 nan 8.240 nan 0.000 0.457 422 F N 1.153 121.096 119.950 -0.012 0.000 2.377 422 F HA 0.529 5.060 4.527 0.007 0.000 0.328 422 F C 1.859 177.635 175.800 -0.041 0.000 1.094 422 F CA -1.961 56.028 58.000 -0.019 0.000 1.093 422 F CB 0.723 39.708 39.000 -0.025 0.000 1.214 422 F HN 0.711 nan 8.300 nan 0.000 0.518 423 E N 0.854 121.159 120.200 0.175 0.000 2.051 423 E HA -0.200 4.156 4.350 0.010 0.000 0.192 423 E C 1.509 178.132 176.600 0.038 0.000 0.991 423 E CA 1.800 58.232 56.400 0.054 0.000 0.799 423 E CB 0.132 29.859 29.700 0.045 0.000 0.748 423 E HN 0.716 nan 8.360 nan 0.000 0.449 424 E N 0.675 120.919 120.200 0.074 0.000 2.082 424 E HA -0.238 4.118 4.350 0.010 0.000 0.215 424 E C 1.853 178.467 176.600 0.024 0.000 1.048 424 E CA 1.733 58.164 56.400 0.053 0.000 0.869 424 E CB -0.417 29.332 29.700 0.082 0.000 0.773 424 E HN 0.328 nan 8.360 nan 0.000 0.466 425 L N 0.781 122.017 121.223 0.023 0.000 2.700 425 L HA -0.058 4.288 4.340 0.010 0.000 0.240 425 L C 1.898 178.719 176.870 -0.081 0.000 1.162 425 L CA 0.013 54.810 54.840 -0.072 0.000 0.874 425 L CB -0.331 41.636 42.059 -0.153 0.000 1.001 425 L HN 0.206 nan 8.230 nan 0.000 0.447 426 L N -0.578 120.637 121.223 -0.014 0.000 2.083 426 L HA -0.104 4.242 4.340 0.010 0.000 0.209 426 L C 0.702 177.733 176.870 0.268 0.000 1.083 426 L CA 1.106 55.982 54.840 0.061 0.000 0.752 426 L CB -0.065 41.910 42.059 -0.140 0.000 0.899 426 L HN 0.430 nan 8.230 nan 0.000 0.433 427 N N 0.341 119.129 118.700 0.145 0.000 2.443 427 N HA 0.291 5.037 4.740 0.010 0.000 0.269 427 N C -0.971 174.600 175.510 0.103 0.000 0.985 427 N CA -0.151 53.017 53.050 0.197 0.000 0.921 427 N CB 1.863 40.430 38.487 0.134 0.000 1.195 427 N HN 0.200 nan 8.380 nan 0.000 0.492 428 Q N -0.006 119.866 119.800 0.118 0.000 2.240 428 Q HA 0.281 4.627 4.340 0.010 0.000 0.260 428 Q C -0.768 175.253 176.000 0.034 0.000 1.018 428 Q CA -0.845 54.973 55.803 0.026 0.000 0.898 428 Q CB 1.575 30.284 28.738 -0.048 0.000 1.301 428 Q HN 0.348 nan 8.270 nan 0.000 0.469 429 D N 0.512 120.905 120.400 -0.013 0.000 2.393 429 D HA 0.062 4.708 4.640 0.010 0.000 0.232 429 D C -0.021 176.230 176.300 -0.082 0.000 1.192 429 D CA -0.068 53.903 54.000 -0.047 0.000 0.882 429 D CB 0.379 41.141 40.800 -0.064 0.000 1.038 429 D HN 0.359 nan 8.370 nan 0.000 0.499 430 N N 3.128 121.784 118.700 -0.074 0.000 2.430 430 N HA -0.136 4.610 4.740 0.010 0.000 0.186 430 N C 1.054 176.359 175.510 -0.341 0.000 1.032 430 N CA 0.717 53.729 53.050 -0.064 0.000 0.893 430 N CB 0.051 38.605 38.487 0.111 0.000 0.957 430 N HN 0.528 nan 8.380 nan 0.000 0.442 431 K N -0.535 119.509 120.400 -0.593 0.000 2.366 431 K HA 0.029 4.355 4.320 0.010 0.000 0.198 431 K C 1.489 177.914 176.600 -0.292 0.000 1.044 431 K CA 1.333 57.182 56.287 -0.730 0.000 0.973 431 K CB 0.230 32.377 32.500 -0.589 0.000 0.767 431 K HN 0.399 nan 8.250 nan 0.000 0.475 432 T N -4.274 110.172 114.554 -0.181 0.000 3.010 432 T HA 0.083 4.438 4.350 0.010 0.000 0.252 432 T C 0.803 175.464 174.700 -0.066 0.000 0.963 432 T CA -0.430 61.609 62.100 -0.102 0.000 0.952 432 T CB 0.361 69.177 68.868 -0.086 0.000 1.182 432 T HN -0.081 nan 8.240 nan 0.000 0.495 433 S N 1.865 117.529 115.700 -0.059 0.000 2.525 433 S HA 0.509 4.985 4.470 0.010 0.000 0.278 433 S C 0.845 175.449 174.600 0.008 0.000 1.234 433 S CA -0.237 57.941 58.200 -0.036 0.000 1.058 433 S CB 0.937 64.105 63.200 -0.052 0.000 0.983 433 S HN 0.546 nan 8.310 nan 0.000 0.495 434 S N 3.356 119.071 115.700 0.026 0.000 2.602 434 S HA 0.118 4.594 4.470 0.010 0.000 0.240 434 S C 1.025 175.694 174.600 0.115 0.000 0.992 434 S CA -0.349 57.917 58.200 0.111 0.000 0.971 434 S CB -0.359 62.919 63.200 0.131 0.000 0.855 434 S HN 0.775 nan 8.310 nan 0.000 0.481 435 N N 2.481 121.181 118.700 -0.000 0.000 2.069 435 N HA -0.217 4.529 4.740 0.010 0.000 0.191 435 N C 1.751 177.226 175.510 -0.059 0.000 1.031 435 N CA 1.821 54.819 53.050 -0.087 0.000 0.852 435 N CB -0.318 38.049 38.487 -0.200 0.000 1.018 435 N HN 0.423 nan 8.380 nan 0.000 0.423 436 H N -0.992 118.082 119.070 0.005 0.000 2.387 436 H HA -0.106 4.455 4.556 0.008 0.000 0.299 436 H C 1.699 177.064 175.328 0.062 0.000 1.090 436 H CA 1.388 57.439 56.048 0.005 0.000 1.332 436 H CB -0.645 29.128 29.762 0.018 0.000 1.386 436 H HN 0.392 nan 8.280 nan 0.000 0.516 437 F N 2.048 122.090 119.950 0.152 0.000 2.146 437 F HA -0.101 4.431 4.527 0.009 0.000 0.298 437 F C 2.361 178.196 175.800 0.057 0.000 1.096 437 F CA 1.363 59.452 58.000 0.149 0.000 1.275 437 F CB -0.161 38.926 39.000 0.145 0.000 1.008 437 F HN -0.052 nan 8.300 nan 0.000 0.480 438 E N 0.992 121.041 120.200 -0.253 0.000 2.160 438 E HA -0.244 4.112 4.350 0.010 0.000 0.195 438 E C 2.081 178.473 176.600 -0.347 0.000 0.991 438 E CA 1.232 57.410 56.400 -0.370 0.000 0.810 438 E CB -0.714 28.896 29.700 -0.149 0.000 0.742 438 E HN 0.420 nan 8.360 nan 0.000 0.466 439 N N 0.153 118.707 118.700 -0.243 0.000 2.037 439 N HA -0.186 4.560 4.740 0.010 0.000 0.196 439 N C 1.528 176.846 175.510 -0.319 0.000 1.034 439 N CA 1.671 54.583 53.050 -0.231 0.000 0.861 439 N CB -0.124 38.295 38.487 -0.113 0.000 1.039 439 N HN 0.196 nan 8.380 nan 0.000 0.427 440 I N 0.816 121.156 120.570 -0.384 0.000 2.480 440 I HA -0.101 4.075 4.170 0.010 0.000 0.251 440 I C 2.403 178.209 176.117 -0.518 0.000 1.124 440 I CA 0.603 61.609 61.300 -0.491 0.000 1.444 440 I CB -1.369 36.185 38.000 -0.743 0.000 1.098 440 I HN 0.228 nan 8.210 nan 0.000 0.428 441 Q N 1.983 121.411 119.800 -0.621 0.000 2.096 441 Q HA -0.204 4.142 4.340 0.010 0.000 0.204 441 Q C 2.197 177.940 176.000 -0.429 0.000 0.982 441 Q CA 2.826 58.300 55.803 -0.549 0.000 0.850 441 Q CB -0.271 27.887 28.738 -0.968 0.000 0.901 441 Q HN 0.502 nan 8.270 nan 0.000 0.422 442 S N -2.098 113.315 115.700 -0.478 0.000 2.535 442 S HA 0.039 4.515 4.470 0.010 0.000 0.214 442 S C 1.243 175.319 174.600 -0.873 0.000 0.980 442 S CA 0.405 58.322 58.200 -0.472 0.000 0.907 442 S CB -0.062 62.953 63.200 -0.308 0.000 0.790 442 S HN 0.458 nan 8.310 nan 0.000 0.510 443 T N -0.496 113.492 114.554 -0.944 0.000 3.176 443 T HA 0.334 4.690 4.350 0.010 0.000 0.263 443 T C 0.009 173.996 174.700 -1.189 0.000 1.021 443 T CA -0.652 60.492 62.100 -1.593 0.000 0.905 443 T CB -0.436 67.922 68.868 -0.849 0.000 1.057 443 T HN 0.157 nan 8.240 nan 0.000 0.558 444 N N 2.074 120.311 118.700 -0.772 0.000 2.546 444 N HA 0.163 4.909 4.740 0.010 0.000 0.238 444 N C -1.161 174.175 175.510 -0.289 0.000 0.984 444 N CA -0.339 52.490 53.050 -0.368 0.000 0.935 444 N CB 0.746 39.100 38.487 -0.221 0.000 1.122 444 N HN 0.492 nan 8.380 nan 0.000 0.510 445 W N 3.316 124.576 121.300 -0.068 0.000 2.288 445 W HA 0.329 4.995 4.660 0.009 0.000 0.325 445 W C 0.436 176.725 176.519 -0.383 0.000 1.019 445 W CA -0.538 56.698 57.345 -0.181 0.000 1.403 445 W CB 0.838 30.209 29.460 -0.147 0.000 1.226 445 W HN 0.234 nan 8.180 nan 0.000 0.391 446 Q N 0.254 120.087 119.800 0.056 0.000 2.814 446 Q HA 0.298 4.644 4.340 0.010 0.000 0.283 446 Q C 1.260 177.373 176.000 0.188 0.000 1.071 446 Q CA -0.502 55.371 55.803 0.117 0.000 0.849 446 Q CB 1.244 30.071 28.738 0.149 0.000 1.437 446 Q HN 0.270 nan 8.270 nan 0.000 0.492 447 T N -1.969 112.631 114.554 0.077 0.000 2.951 447 T HA 0.107 4.463 4.350 0.010 0.000 0.268 447 T C 1.002 175.611 174.700 -0.152 0.000 1.073 447 T CA 0.838 62.846 62.100 -0.153 0.000 1.134 447 T CB -0.063 68.541 68.868 -0.441 0.000 0.884 447 T HN 0.281 nan 8.240 nan 0.000 0.479 448 L N -0.406 120.777 121.223 -0.067 0.000 2.256 448 L HA 0.715 5.061 4.340 0.010 0.000 0.261 448 L C -0.205 176.817 176.870 0.254 0.000 1.022 448 L CA -1.536 53.319 54.840 0.024 0.000 0.828 448 L CB 1.933 43.840 42.059 -0.254 0.000 1.374 448 L HN -0.074 nan 8.230 nan 0.000 0.436 449 R N 0.441 121.190 120.500 0.414 0.000 2.564 449 R HA 0.378 4.724 4.340 0.010 0.000 0.284 449 R C -1.894 174.750 176.300 0.575 0.000 1.031 449 R CA -0.580 55.817 56.100 0.496 0.000 0.904 449 R CB 1.757 32.235 30.300 0.297 0.000 1.199 449 R HN 0.466 nan 8.270 nan 0.000 0.443 450 F N 4.652 124.804 119.950 0.337 0.000 2.390 450 F HA 0.353 4.886 4.527 0.010 0.000 0.361 450 F C -0.590 175.363 175.800 0.256 0.000 1.124 450 F CA -0.364 57.697 58.000 0.102 0.000 1.149 450 F CB 0.691 39.439 39.000 -0.420 0.000 1.160 450 F HN 0.297 nan 8.300 nan 0.000 0.501 451 K N 8.537 128.852 120.400 -0.143 0.000 2.299 451 K HA 0.321 4.647 4.320 0.010 0.000 0.268 451 K C -2.479 173.934 176.600 -0.313 0.000 1.075 451 K CA -1.772 54.458 56.287 -0.096 0.000 0.936 451 K CB 0.707 33.200 32.500 -0.013 0.000 1.228 451 K HN 0.345 nan 8.250 nan 0.000 0.454 452 P HA 0.042 nan 4.420 nan 0.000 0.271 452 P C -2.308 174.560 177.300 -0.721 0.000 1.233 452 P CA -0.910 61.759 63.100 -0.718 0.000 0.789 452 P CB 0.148 31.615 31.700 -0.388 0.000 0.951 453 P HA 0.184 nan 4.420 nan 0.000 0.346 453 P C -0.437 176.637 177.300 -0.377 0.000 1.306 453 P CA -0.052 62.699 63.100 -0.582 0.000 0.778 453 P CB -0.003 31.328 31.700 -0.614 0.000 1.710 454 T N -3.541 110.864 114.554 -0.250 0.000 2.936 454 T HA 0.260 4.615 4.350 0.010 0.000 0.282 454 T C 1.163 175.781 174.700 -0.135 0.000 1.003 454 T CA -0.293 61.717 62.100 -0.149 0.000 1.005 454 T CB 0.471 69.282 68.868 -0.093 0.000 1.097 454 T HN 0.113 nan 8.240 nan 0.000 0.532 455 Q N -0.157 119.598 119.800 -0.074 0.000 2.364 455 Q HA -0.023 4.323 4.340 0.010 0.000 0.207 455 Q C 2.010 177.988 176.000 -0.036 0.000 0.970 455 Q CA 1.257 57.040 55.803 -0.034 0.000 0.888 455 Q CB -0.342 28.390 28.738 -0.010 0.000 0.951 455 Q HN 0.658 nan 8.270 nan 0.000 0.469 456 Q N -0.538 119.232 119.800 -0.050 0.000 2.451 456 Q HA 0.179 4.525 4.340 0.010 0.000 0.206 456 Q C 0.323 176.300 176.000 -0.039 0.000 0.947 456 Q CA 0.726 56.506 55.803 -0.038 0.000 0.937 456 Q CB 0.384 29.099 28.738 -0.039 0.000 1.025 456 Q HN 0.294 nan 8.270 nan 0.000 0.511 457 A N 1.210 123.993 122.820 -0.063 0.000 3.105 457 A HA 0.221 4.546 4.320 0.010 0.000 0.272 457 A C 0.276 177.839 177.584 -0.034 0.000 1.466 457 A CA -0.403 51.595 52.037 -0.066 0.000 1.101 457 A CB -1.049 17.871 19.000 -0.133 0.000 1.065 457 A HN 0.278 nan 8.150 nan 0.000 0.643 458 T N -2.615 111.935 114.554 -0.006 0.000 2.900 458 T HA 0.242 4.598 4.350 0.010 0.000 0.307 458 T C -1.520 173.198 174.700 0.031 0.000 1.065 458 T CA -1.005 61.108 62.100 0.021 0.000 1.105 458 T CB 0.553 69.435 68.868 0.025 0.000 0.979 458 T HN 0.138 nan 8.240 nan 0.000 0.544 459 P HA -0.131 nan 4.420 nan 0.000 0.217 459 P C 1.006 178.331 177.300 0.041 0.000 1.148 459 P CA 1.519 64.650 63.100 0.052 0.000 0.828 459 P CB -0.175 31.559 31.700 0.058 0.000 0.783 460 D N -0.663 119.757 120.400 0.034 0.000 2.178 460 D HA -0.135 4.511 4.640 0.010 0.000 0.202 460 D C 0.609 176.927 176.300 0.030 0.000 0.974 460 D CA 0.828 54.846 54.000 0.030 0.000 0.841 460 D CB -0.944 39.871 40.800 0.025 0.000 0.953 460 D HN 0.062 nan 8.370 nan 0.000 0.478 461 K N 1.185 121.601 120.400 0.027 0.000 2.095 461 K HA 0.058 4.384 4.320 0.010 0.000 0.258 461 K C 0.406 177.031 176.600 0.041 0.000 1.120 461 K CA -0.135 56.169 56.287 0.028 0.000 1.026 461 K CB 0.563 33.072 32.500 0.016 0.000 1.256 461 K HN 0.117 nan 8.250 nan 0.000 0.360 462 K N 1.108 121.538 120.400 0.050 0.000 2.442 462 K HA -0.093 4.233 4.320 0.010 0.000 0.198 462 K C 0.486 177.150 176.600 0.108 0.000 1.042 462 K CA 0.893 57.220 56.287 0.067 0.000 0.958 462 K CB 0.264 32.800 32.500 0.059 0.000 0.766 462 K HN 0.433 nan 8.250 nan 0.000 0.474 463 D N 0.415 120.875 120.400 0.101 0.000 2.388 463 D HA 0.041 4.687 4.640 0.010 0.000 0.208 463 D C 0.055 176.420 176.300 0.108 0.000 1.035 463 D CA 0.176 54.259 54.000 0.139 0.000 0.875 463 D CB 0.391 41.241 40.800 0.083 0.000 0.984 463 D HN -0.082 nan 8.370 nan 0.000 0.508 464 S N 2.129 117.864 115.700 0.058 0.000 2.568 464 S HA 0.170 4.646 4.470 0.010 0.000 0.282 464 S C -2.334 172.288 174.600 0.037 0.000 1.338 464 S CA -0.821 57.391 58.200 0.019 0.000 1.045 464 S CB 0.826 64.018 63.200 -0.014 0.000 0.873 464 S HN 0.005 nan 8.310 nan 0.000 0.516 465 P HA 0.137 nan 4.420 nan 0.000 0.264 465 P C 0.514 177.772 177.300 -0.071 0.000 1.193 465 P CA 0.140 63.242 63.100 0.003 0.000 0.763 465 P CB 0.237 31.912 31.700 -0.042 0.000 0.810 466 G N 1.669 110.458 108.800 -0.019 0.000 2.783 466 G HA2 0.209 4.175 3.960 0.010 0.000 0.182 466 G HA3 0.209 4.175 3.960 0.010 0.000 0.182 466 G C -1.203 173.553 174.900 -0.240 0.000 1.516 466 G CA -0.596 44.461 45.100 -0.072 0.000 1.079 466 G HN 0.402 nan 8.290 nan 0.000 0.573 467 W N 0.669 121.944 121.300 -0.041 0.000 2.332 467 W HA 0.680 5.346 4.660 0.010 0.000 0.306 467 W C 0.506 176.988 176.519 -0.062 0.000 1.149 467 W CA -0.457 56.814 57.345 -0.123 0.000 1.271 467 W CB 0.876 30.269 29.460 -0.112 0.000 1.243 467 W HN 0.160 nan 8.180 nan 0.000 0.459 468 R N 1.442 121.972 120.500 0.051 0.000 2.832 468 R HA 0.770 5.116 4.340 0.010 0.000 0.271 468 R C -1.183 175.222 176.300 0.176 0.000 0.996 468 R CA -1.137 55.044 56.100 0.136 0.000 0.977 468 R CB 2.000 32.370 30.300 0.117 0.000 1.168 468 R HN 0.168 nan 8.270 nan 0.000 0.482 469 V N 1.273 121.372 119.914 0.308 0.000 2.487 469 V HA 0.272 4.398 4.120 0.010 0.000 0.298 469 V C -0.492 175.855 176.094 0.421 0.000 1.028 469 V CA -0.659 61.884 62.300 0.404 0.000 0.860 469 V CB 1.545 33.618 31.823 0.416 0.000 0.991 469 V HN 0.728 nan 8.190 nan 0.000 0.427 470 E N 3.923 124.355 120.200 0.387 0.000 2.166 470 E HA 0.436 4.792 4.350 0.010 0.000 0.275 470 E C -1.710 175.119 176.600 0.381 0.000 0.941 470 E CA -0.647 55.968 56.400 0.357 0.000 0.784 470 E CB 1.383 31.240 29.700 0.262 0.000 1.115 470 E HN 0.505 nan 8.360 nan 0.000 0.399 471 F N 4.762 124.855 119.950 0.239 0.000 2.361 471 F HA 0.376 4.909 4.527 0.010 0.000 0.364 471 F C 0.360 176.254 175.800 0.156 0.000 1.117 471 F CA -0.593 57.493 58.000 0.144 0.000 1.071 471 F CB 0.717 39.811 39.000 0.156 0.000 1.188 471 F HN 0.555 nan 8.300 nan 0.000 0.464 472 R N 4.585 124.949 120.500 -0.226 0.000 2.397 472 R HA 0.142 4.488 4.340 0.010 0.000 0.241 472 R C -1.442 174.819 176.300 -0.066 0.000 0.914 472 R CA -0.178 55.902 56.100 -0.034 0.000 1.071 472 R CB -0.449 29.924 30.300 0.121 0.000 1.116 472 R HN 0.418 nan 8.270 nan 0.000 0.524 473 P HA -0.054 nan 4.420 nan 0.000 0.226 473 P C -0.056 177.249 177.300 0.009 0.000 1.161 473 P CA 0.334 63.282 63.100 -0.254 0.000 0.804 473 P CB 0.136 31.464 31.700 -0.621 0.000 0.829 474 F N 2.482 122.439 119.950 0.012 0.000 2.604 474 F HA -0.053 4.480 4.527 0.010 0.000 0.393 474 F C 1.497 177.394 175.800 0.162 0.000 1.043 474 F CA 0.231 58.326 58.000 0.158 0.000 1.227 474 F CB -0.355 38.801 39.000 0.260 0.000 1.016 474 F HN -0.082 nan 8.300 nan 0.000 0.556 475 E N 1.933 122.364 120.200 0.386 0.000 2.408 475 E HA 0.096 4.452 4.350 0.010 0.000 0.259 475 E C -0.301 176.406 176.600 0.179 0.000 1.110 475 E CA -0.368 56.173 56.400 0.235 0.000 0.929 475 E CB 1.697 31.495 29.700 0.164 0.000 0.971 475 E HN 0.356 nan 8.360 nan 0.000 0.438 476 V N 2.266 122.234 119.914 0.091 0.000 2.686 476 V HA 0.056 4.182 4.120 0.010 0.000 0.295 476 V C -0.393 175.668 176.094 -0.054 0.000 1.057 476 V CA -0.387 61.915 62.300 0.005 0.000 1.012 476 V CB 1.474 33.278 31.823 -0.032 0.000 1.006 476 V HN 0.505 nan 8.190 nan 0.000 0.477 477 Q N 4.518 124.241 119.800 -0.128 0.000 2.257 477 Q HA 0.414 4.760 4.340 0.010 0.000 0.262 477 Q C 0.897 176.840 176.000 -0.096 0.000 0.997 477 Q CA -0.643 55.076 55.803 -0.140 0.000 0.873 477 Q CB 1.865 30.447 28.738 -0.260 0.000 1.312 477 Q HN 0.734 nan 8.270 nan 0.000 0.450 478 L N 0.198 121.395 121.223 -0.043 0.000 2.013 478 L HA -0.174 4.172 4.340 0.010 0.000 0.212 478 L C 0.494 177.346 176.870 -0.030 0.000 1.073 478 L CA 1.212 56.044 54.840 -0.014 0.000 0.753 478 L CB -0.223 41.835 42.059 -0.002 0.000 0.890 478 L HN 0.355 nan 8.230 nan 0.000 0.432 479 L N -0.267 120.950 121.223 -0.009 0.000 2.334 479 L HA 0.100 4.446 4.340 0.010 0.000 0.277 479 L C 1.026 177.886 176.870 -0.016 0.000 1.075 479 L CA 0.350 55.197 54.840 0.011 0.000 0.804 479 L CB 0.789 42.910 42.059 0.102 0.000 1.174 479 L HN -0.086 nan 8.230 nan 0.000 0.438 480 D N 1.224 121.629 120.400 0.008 0.000 2.178 480 D HA -0.228 4.418 4.640 0.010 0.000 0.201 480 D C 1.836 178.151 176.300 0.026 0.000 0.980 480 D CA 1.257 55.256 54.000 -0.002 0.000 0.842 480 D CB -0.008 40.804 40.800 0.021 0.000 0.948 480 D HN 0.540 nan 8.370 nan 0.000 0.472 481 F N 1.821 121.745 119.950 -0.043 0.000 2.102 481 F HA -0.189 4.343 4.527 0.010 0.000 0.298 481 F C 2.184 177.902 175.800 -0.136 0.000 1.105 481 F CA 1.511 59.518 58.000 0.011 0.000 1.239 481 F CB 0.108 39.162 39.000 0.090 0.000 0.991 481 F HN -0.114 nan 8.300 nan 0.000 0.474 482 E N 0.236 120.347 120.200 -0.148 0.000 2.038 482 E HA -0.278 4.078 4.350 0.010 0.000 0.195 482 E C 1.749 177.920 176.600 -0.715 0.000 1.000 482 E CA 1.983 58.076 56.400 -0.512 0.000 0.803 482 E CB -0.449 28.992 29.700 -0.432 0.000 0.750 482 E HN 0.585 nan 8.360 nan 0.000 0.448 483 N N 0.230 118.651 118.700 -0.466 0.000 2.309 483 N HA -0.092 4.654 4.740 0.010 0.000 0.182 483 N C 1.643 176.948 175.510 -0.343 0.000 1.018 483 N CA 0.777 53.584 53.050 -0.405 0.000 0.876 483 N CB 0.006 38.342 38.487 -0.253 0.000 0.972 483 N HN 0.118 nan 8.380 nan 0.000 0.434 484 A N 1.087 123.675 122.820 -0.386 0.000 1.872 484 A HA 0.131 4.457 4.320 0.010 0.000 0.214 484 A C 2.325 179.508 177.584 -0.668 0.000 1.187 484 A CA 1.339 53.125 52.037 -0.418 0.000 0.614 484 A CB -0.923 17.861 19.000 -0.361 0.000 0.826 484 A HN 0.285 nan 8.150 nan 0.000 0.442 485 A N -0.564 121.635 122.820 -1.034 0.000 1.859 485 A HA -0.191 4.135 4.320 0.010 0.000 0.217 485 A C 2.098 179.569 177.584 -0.188 0.000 1.198 485 A CA 1.928 53.436 52.037 -0.882 0.000 0.629 485 A CB -1.058 17.538 19.000 -0.674 0.000 0.830 485 A HN 0.564 nan 8.150 nan 0.000 0.446 486 Y N 0.741 120.821 120.300 -0.366 0.000 2.224 486 Y HA -0.121 4.434 4.550 0.010 0.000 0.289 486 Y C 3.046 178.819 175.900 -0.212 0.000 1.146 486 Y CA 0.636 58.523 58.100 -0.356 0.000 1.182 486 Y CB -1.310 36.645 38.460 -0.842 0.000 0.983 486 Y HN 0.288 nan 8.280 nan 0.000 0.524 487 S N -0.369 115.342 115.700 0.018 0.000 2.368 487 S HA -0.127 4.349 4.470 0.010 0.000 0.225 487 S C 2.298 177.064 174.600 0.276 0.000 1.030 487 S CA 1.375 59.715 58.200 0.234 0.000 0.999 487 S CB -0.558 62.792 63.200 0.251 0.000 0.844 487 S HN 0.249 nan 8.310 nan 0.000 0.459 488 V N 1.698 121.697 119.914 0.142 0.000 2.548 488 V HA -0.065 4.061 4.120 0.010 0.000 0.249 488 V C 2.144 178.317 176.094 0.132 0.000 1.055 488 V CA 1.093 63.512 62.300 0.200 0.000 1.065 488 V CB -0.682 31.276 31.823 0.224 0.000 0.681 488 V HN 0.339 nan 8.190 nan 0.000 0.462 489 L N 0.494 121.747 121.223 0.049 0.000 1.955 489 L HA -0.186 4.160 4.340 0.010 0.000 0.213 489 L C 2.263 179.038 176.870 -0.158 0.000 1.072 489 L CA 2.285 57.080 54.840 -0.074 0.000 0.755 489 L CB -0.626 41.385 42.059 -0.081 0.000 0.888 489 L HN 0.278 nan 8.230 nan 0.000 0.432 490 I N -1.444 119.098 120.570 -0.046 0.000 2.248 490 I HA -0.338 3.838 4.170 0.010 0.000 0.248 490 I C 2.325 178.226 176.117 -0.359 0.000 1.107 490 I CA 1.651 62.796 61.300 -0.258 0.000 1.373 490 I CB -0.459 37.484 38.000 -0.096 0.000 1.055 490 I HN 0.559 nan 8.210 nan 0.000 0.418 491 Y N 0.840 120.994 120.300 -0.243 0.000 2.097 491 Y HA -0.266 4.290 4.550 0.010 0.000 0.282 491 Y C 2.135 177.764 175.900 -0.451 0.000 1.152 491 Y CA 2.132 59.947 58.100 -0.474 0.000 1.136 491 Y CB -0.613 37.366 38.460 -0.801 0.000 0.975 491 Y HN 0.156 nan 8.280 nan 0.000 0.498 492 L N -0.244 120.696 121.223 -0.471 0.000 1.989 492 L HA -0.272 4.074 4.340 0.010 0.000 0.211 492 L C 2.537 179.087 176.870 -0.533 0.000 1.071 492 L CA 1.857 56.408 54.840 -0.482 0.000 0.749 492 L CB -0.770 41.163 42.059 -0.210 0.000 0.890 492 L HN 0.293 nan 8.230 nan 0.000 0.431 493 I N -0.730 119.513 120.570 -0.544 0.000 2.118 493 I HA -0.330 3.846 4.170 0.010 0.000 0.241 493 I C 2.481 178.173 176.117 -0.708 0.000 1.070 493 I CA 1.457 62.373 61.300 -0.641 0.000 1.327 493 I CB -0.419 37.026 38.000 -0.926 0.000 1.034 493 I HN 0.012 nan 8.210 nan 0.000 0.405 494 V N 0.563 119.938 119.914 -0.897 0.000 2.469 494 V HA -0.318 3.808 4.120 0.010 0.000 0.251 494 V C 2.146 177.831 176.094 -0.682 0.000 1.064 494 V CA 2.196 63.951 62.300 -0.908 0.000 1.066 494 V CB -0.635 30.349 31.823 -1.398 0.000 0.667 494 V HN 0.489 nan 8.190 nan 0.000 0.461 495 D N -0.445 119.492 120.400 -0.770 0.000 2.085 495 D HA -0.111 4.534 4.640 0.010 0.000 0.199 495 D C 2.439 178.477 176.300 -0.437 0.000 0.981 495 D CA 1.544 55.166 54.000 -0.630 0.000 0.834 495 D CB -0.163 40.151 40.800 -0.809 0.000 0.992 495 D HN 0.261 nan 8.370 nan 0.000 0.457 496 S N -0.222 115.262 115.700 -0.361 0.000 2.407 496 S HA -0.242 4.234 4.470 0.010 0.000 0.244 496 S C 2.159 176.713 174.600 -0.076 0.000 1.077 496 S CA 1.543 59.658 58.200 -0.142 0.000 1.159 496 S CB -0.542 62.664 63.200 0.011 0.000 1.045 496 S HN 0.338 nan 8.310 nan 0.000 0.438 497 I N 0.636 121.137 120.570 -0.115 0.000 2.208 497 I HA -0.210 3.966 4.170 0.010 0.000 0.245 497 I C 2.068 178.218 176.117 0.055 0.000 1.097 497 I CA 1.214 62.502 61.300 -0.021 0.000 1.363 497 I CB -0.272 37.611 38.000 -0.195 0.000 1.051 497 I HN 0.278 nan 8.210 nan 0.000 0.413 498 L N -0.368 120.795 121.223 -0.099 0.000 2.209 498 L HA -0.087 4.259 4.340 0.010 0.000 0.207 498 L C 2.431 179.201 176.870 -0.166 0.000 1.094 498 L CA 1.055 55.854 54.840 -0.067 0.000 0.790 498 L CB -0.464 41.525 42.059 -0.117 0.000 0.932 498 L HN 0.230 nan 8.230 nan 0.000 0.447 499 T N -0.593 113.750 114.554 -0.352 0.000 2.951 499 T HA -0.048 4.308 4.350 0.010 0.000 0.268 499 T C 0.724 175.028 174.700 -0.660 0.000 1.073 499 T CA 0.979 62.722 62.100 -0.596 0.000 1.134 499 T CB -0.081 68.221 68.868 -0.943 0.000 0.884 499 T HN 0.087 nan 8.240 nan 0.000 0.479 500 F N 1.184 121.098 119.950 -0.060 0.000 2.791 500 F HA 0.326 4.859 4.527 0.010 0.000 0.308 500 F C 1.927 177.725 175.800 -0.003 0.000 1.138 500 F CA -1.188 56.782 58.000 -0.049 0.000 1.294 500 F CB -0.464 38.485 39.000 -0.084 0.000 0.975 500 F HN 0.067 nan 8.300 nan 0.000 0.512 501 S N -0.988 114.753 115.700 0.068 0.000 2.420 501 S HA -0.233 4.243 4.470 0.010 0.000 0.237 501 S C 1.607 176.126 174.600 -0.135 0.000 1.023 501 S CA 1.778 59.900 58.200 -0.130 0.000 0.991 501 S CB -0.215 62.710 63.200 -0.458 0.000 0.792 501 S HN 0.311 nan 8.310 nan 0.000 0.488 502 D N 2.040 122.433 120.400 -0.013 0.000 2.269 502 D HA 0.038 4.684 4.640 0.010 0.000 0.208 502 D C 1.103 177.531 176.300 0.213 0.000 0.963 502 D CA 0.956 54.971 54.000 0.026 0.000 0.864 502 D CB -0.319 40.490 40.800 0.016 0.000 0.936 502 D HN 0.740 nan 8.370 nan 0.000 0.505 503 N N -0.905 117.944 118.700 0.248 0.000 2.197 503 N HA 0.200 4.946 4.740 0.010 0.000 0.201 503 N C 0.030 175.632 175.510 0.154 0.000 1.148 503 N CA -0.072 53.105 53.050 0.212 0.000 0.883 503 N CB 1.442 39.968 38.487 0.066 0.000 1.012 503 N HN 0.011 nan 8.380 nan 0.000 0.507 504 I N 1.423 122.144 120.570 0.252 0.000 2.307 504 I HA 0.168 4.344 4.170 0.010 0.000 0.289 504 I C -0.543 175.611 176.117 0.061 0.000 1.021 504 I CA -0.692 60.684 61.300 0.127 0.000 1.224 504 I CB 0.786 38.872 38.000 0.144 0.000 1.376 504 I HN 0.047 nan 8.210 nan 0.000 0.470 505 N N 5.760 124.224 118.700 -0.393 0.000 2.485 505 N HA 0.371 5.117 4.740 0.010 0.000 0.243 505 N C 0.226 175.659 175.510 -0.129 0.000 0.987 505 N CA -0.259 52.439 53.050 -0.587 0.000 0.940 505 N CB 1.697 39.452 38.487 -1.221 0.000 1.122 505 N HN 0.681 nan 8.380 nan 0.000 0.509 506 A N 3.743 126.509 122.820 -0.090 0.000 2.348 506 A HA 0.162 4.488 4.320 0.010 0.000 0.224 506 A C -0.145 177.252 177.584 -0.312 0.000 1.227 506 A CA -0.157 51.830 52.037 -0.083 0.000 0.885 506 A CB -0.286 18.634 19.000 -0.132 0.000 0.933 506 A HN 0.635 nan 8.150 nan 0.000 0.506 507 Y N 0.560 120.661 120.300 -0.331 0.000 2.497 507 Y HA 0.421 4.977 4.550 0.010 0.000 0.334 507 Y C 0.508 175.989 175.900 -0.699 0.000 1.199 507 Y CA 0.545 58.259 58.100 -0.644 0.000 1.425 507 Y CB 0.384 38.318 38.460 -0.876 0.000 1.291 507 Y HN 0.422 nan 8.280 nan 0.000 0.562 508 I N -1.765 118.527 120.570 -0.463 0.000 3.195 508 I HA 0.501 4.677 4.170 0.010 0.000 0.313 508 I C -1.320 174.686 176.117 -0.185 0.000 1.237 508 I CA -1.375 59.730 61.300 -0.326 0.000 0.963 508 I CB 1.989 39.922 38.000 -0.112 0.000 1.278 508 I HN 0.390 nan 8.210 nan 0.000 0.460 509 H N 2.682 121.732 119.070 -0.035 0.000 2.886 509 H HA 0.188 4.750 4.556 0.010 0.000 0.329 509 H C 0.777 176.165 175.328 0.100 0.000 1.044 509 H CA 0.041 56.145 56.048 0.093 0.000 1.456 509 H CB 0.999 30.780 29.762 0.032 0.000 1.464 509 H HN 0.660 nan 8.280 nan 0.000 0.573 510 M N 2.535 122.269 119.600 0.223 0.000 2.143 510 M HA -0.245 4.241 4.480 0.010 0.000 0.258 510 M C 2.052 178.164 176.300 -0.313 0.000 1.071 510 M CA 1.984 57.224 55.300 -0.100 0.000 1.088 510 M CB -0.460 31.962 32.600 -0.297 0.000 1.360 510 M HN 0.746 nan 8.290 nan 0.000 0.404 511 S N -0.962 114.590 115.700 -0.246 0.000 2.419 511 S HA -0.173 4.303 4.470 0.010 0.000 0.233 511 S C 1.825 176.423 174.600 -0.002 0.000 1.016 511 S CA 1.346 59.403 58.200 -0.239 0.000 0.974 511 S CB -0.627 62.486 63.200 -0.145 0.000 0.786 511 S HN 0.620 nan 8.310 nan 0.000 0.492 512 K N 0.875 121.310 120.400 0.059 0.000 2.116 512 K HA 0.118 4.444 4.320 0.010 0.000 0.203 512 K C 2.040 178.830 176.600 0.317 0.000 1.052 512 K CA 1.014 57.421 56.287 0.201 0.000 0.952 512 K CB -0.417 32.144 32.500 0.101 0.000 0.729 512 K HN 0.243 nan 8.250 nan 0.000 0.446 513 V N 0.354 120.393 119.914 0.208 0.000 2.332 513 V HA -0.229 3.897 4.120 0.010 0.000 0.248 513 V C 1.856 178.157 176.094 0.346 0.000 1.055 513 V CA 1.569 64.008 62.300 0.231 0.000 1.038 513 V CB -0.561 31.355 31.823 0.155 0.000 0.651 513 V HN 0.399 nan 8.190 nan 0.000 0.450 514 W N 0.576 121.918 121.300 0.069 0.000 2.388 514 W HA -0.038 4.628 4.660 0.010 0.000 0.294 514 W C 2.520 179.082 176.519 0.071 0.000 1.212 514 W CA 0.795 58.172 57.345 0.053 0.000 1.271 514 W CB -0.933 28.560 29.460 0.055 0.000 1.126 514 W HN 0.335 nan 8.180 nan 0.000 0.535 515 E N -0.062 120.345 120.200 0.346 0.000 2.077 515 E HA -0.210 4.146 4.350 0.010 0.000 0.193 515 E C 1.899 178.586 176.600 0.145 0.000 0.989 515 E CA 1.233 57.777 56.400 0.239 0.000 0.800 515 E CB -0.374 29.513 29.700 0.313 0.000 0.746 515 E HN 0.168 nan 8.360 nan 0.000 0.452 516 N N 0.497 119.312 118.700 0.191 0.000 2.069 516 N HA -0.145 4.601 4.740 0.010 0.000 0.191 516 N C 1.726 177.342 175.510 0.177 0.000 1.031 516 N CA 1.090 54.255 53.050 0.192 0.000 0.852 516 N CB -0.170 38.480 38.487 0.272 0.000 1.018 516 N HN 0.138 nan 8.380 nan 0.000 0.423 517 M N 1.079 120.758 119.600 0.131 0.000 2.149 517 M HA -0.148 4.338 4.480 0.010 0.000 0.261 517 M C 1.643 178.036 176.300 0.154 0.000 1.064 517 M CA 1.380 56.720 55.300 0.066 0.000 1.102 517 M CB -0.628 31.950 32.600 -0.037 0.000 1.369 517 M HN 0.206 nan 8.290 nan 0.000 0.408 518 K N -0.154 120.305 120.400 0.099 0.000 2.031 518 K HA -0.091 4.235 4.320 0.010 0.000 0.205 518 K C 1.844 178.377 176.600 -0.111 0.000 1.049 518 K CA 0.951 57.263 56.287 0.041 0.000 0.939 518 K CB -0.319 32.194 32.500 0.021 0.000 0.717 518 K HN 0.107 nan 8.250 nan 0.000 0.438 519 I N 2.163 122.575 120.570 -0.264 0.000 2.236 519 I HA -0.277 3.899 4.170 0.010 0.000 0.249 519 I C 2.401 178.287 176.117 -0.384 0.000 1.102 519 I CA 1.244 62.138 61.300 -0.676 0.000 1.365 519 I CB -1.217 36.285 38.000 -0.830 0.000 1.051 519 I HN 0.162 nan 8.210 nan 0.000 0.420 520 A N -0.894 121.985 122.820 0.098 0.000 2.125 520 A HA -0.210 4.116 4.320 0.010 0.000 0.219 520 A C 2.029 179.674 177.584 0.102 0.000 1.156 520 A CA 1.389 53.570 52.037 0.240 0.000 0.671 520 A CB -1.015 18.075 19.000 0.150 0.000 0.794 520 A HN 0.509 nan 8.150 nan 0.000 0.459 521 H N -0.919 118.161 119.070 0.016 0.000 2.502 521 H HA 0.076 4.638 4.556 0.010 0.000 0.283 521 H C 0.407 175.852 175.328 0.195 0.000 1.015 521 H CA 0.570 56.692 56.048 0.123 0.000 1.298 521 H CB -0.222 29.638 29.762 0.163 0.000 1.411 521 H HN 0.694 nan 8.280 nan 0.000 0.556 522 H N 0.967 120.156 119.070 0.199 0.000 2.815 522 H HA 0.030 4.591 4.556 0.010 0.000 0.350 522 H C 0.767 176.190 175.328 0.159 0.000 1.080 522 H CA -0.632 55.507 56.048 0.152 0.000 1.433 522 H CB 0.881 30.688 29.762 0.074 0.000 1.432 522 H HN 0.215 nan 8.280 nan 0.000 0.592 523 R N 2.127 122.815 120.500 0.314 0.000 2.583 523 R HA -0.171 4.175 4.340 0.010 0.000 0.274 523 R C -0.316 176.169 176.300 0.309 0.000 0.998 523 R CA 0.081 56.334 56.100 0.255 0.000 1.081 523 R CB 0.137 30.568 30.300 0.217 0.000 0.940 523 R HN 0.810 nan 8.270 nan 0.000 0.413 524 D N 1.750 122.298 120.400 0.247 0.000 3.018 524 D HA -0.299 4.347 4.640 0.010 0.000 0.224 524 D C 1.026 177.480 176.300 0.257 0.000 1.185 524 D CA 1.252 55.421 54.000 0.281 0.000 0.858 524 D CB -1.048 39.960 40.800 0.347 0.000 1.112 524 D HN 0.703 nan 8.370 nan 0.000 0.415 525 A N 0.712 123.614 122.820 0.137 0.000 1.894 525 A HA -0.297 4.029 4.320 0.010 0.000 0.220 525 A C 2.341 179.960 177.584 0.058 0.000 1.237 525 A CA 2.066 54.092 52.037 -0.018 0.000 0.660 525 A CB -0.795 18.265 19.000 0.100 0.000 0.835 525 A HN 0.538 nan 8.150 nan 0.000 0.461 526 I N -0.699 119.943 120.570 0.120 0.000 2.300 526 I HA -0.274 3.902 4.170 0.010 0.000 0.252 526 I C 2.070 178.272 176.117 0.142 0.000 1.119 526 I CA 1.597 62.970 61.300 0.120 0.000 1.384 526 I CB -0.054 37.988 38.000 0.069 0.000 1.062 526 I HN 0.413 nan 8.210 nan 0.000 0.426 527 L N -0.513 120.822 121.223 0.186 0.000 2.313 527 L HA -0.080 4.266 4.340 0.010 0.000 0.214 527 L C 1.777 178.850 176.870 0.338 0.000 1.119 527 L CA 1.083 56.072 54.840 0.248 0.000 0.809 527 L CB -0.173 42.054 42.059 0.280 0.000 0.933 527 L HN 0.533 nan 8.230 nan 0.000 0.449 528 F N -3.711 116.313 119.950 0.124 0.000 2.706 528 F HA 0.321 4.854 4.527 0.010 0.000 0.370 528 F C 0.731 176.588 175.800 0.095 0.000 0.828 528 F CA -0.627 57.435 58.000 0.103 0.000 1.028 528 F CB 0.111 39.159 39.000 0.080 0.000 0.981 528 F HN -0.316 nan 8.300 nan 0.000 0.617 529 E N 3.011 122.641 120.200 -0.950 0.000 2.428 529 E HA 0.198 4.554 4.350 0.010 0.000 0.257 529 E C -0.822 175.596 176.600 -0.303 0.000 1.197 529 E CA 0.213 56.174 56.400 -0.731 0.000 0.974 529 E CB 0.759 29.969 29.700 -0.815 0.000 0.976 529 E HN 0.368 nan 8.360 nan 0.000 0.463 530 K N 0.698 120.851 120.400 -0.411 0.000 2.371 530 K HA 0.466 4.792 4.320 0.010 0.000 0.251 530 K C -1.141 175.158 176.600 -0.501 0.000 0.934 530 K CA -0.532 55.627 56.287 -0.213 0.000 0.798 530 K CB 1.108 33.545 32.500 -0.105 0.000 1.204 530 K HN 0.200 nan 8.250 nan 0.000 0.427 531 F N 0.915 120.802 119.950 -0.106 0.000 2.576 531 F HA 0.274 4.807 4.527 0.010 0.000 0.313 531 F C 0.207 175.993 175.800 -0.023 0.000 1.078 531 F CA -1.023 56.871 58.000 -0.177 0.000 0.921 531 F CB 1.262 40.200 39.000 -0.103 0.000 1.232 531 F HN 0.398 nan 8.300 nan 0.000 0.459 532 H N 2.107 121.352 119.070 0.292 0.000 3.145 532 H HA -0.044 4.518 4.556 0.010 0.000 0.263 532 H C -0.563 175.003 175.328 0.397 0.000 1.057 532 H CA -0.061 56.145 56.048 0.264 0.000 1.477 532 H CB 0.141 30.001 29.762 0.163 0.000 1.529 532 H HN 0.588 nan 8.280 nan 0.000 0.508 533 W N 3.539 125.013 121.300 0.290 0.000 2.844 533 W HA 0.232 4.897 4.660 0.010 0.000 0.340 533 W C -0.448 176.103 176.519 0.052 0.000 1.093 533 W CA -0.934 56.484 57.345 0.123 0.000 1.212 533 W CB 1.876 31.378 29.460 0.070 0.000 1.422 533 W HN 0.378 nan 8.180 nan 0.000 0.515 534 K N 3.070 123.134 120.400 -0.560 0.000 2.518 534 K HA -0.130 4.196 4.320 0.010 0.000 0.276 534 K C 1.045 177.337 176.600 -0.513 0.000 0.974 534 K CA 0.543 56.440 56.287 -0.650 0.000 0.986 534 K CB 1.130 32.892 32.500 -1.230 0.000 0.901 534 K HN 0.428 nan 8.250 nan 0.000 0.497 535 K N 0.435 120.644 120.400 -0.318 0.000 2.137 535 K HA -0.024 4.302 4.320 0.010 0.000 0.202 535 K C 0.291 176.714 176.600 -0.294 0.000 1.052 535 K CA 0.659 56.861 56.287 -0.141 0.000 0.961 535 K CB 0.339 32.815 32.500 -0.040 0.000 0.741 535 K HN 0.390 nan 8.250 nan 0.000 0.452 536 S N -1.767 113.645 115.700 -0.479 0.000 2.541 536 S HA 0.393 4.869 4.470 0.010 0.000 0.271 536 S C -0.516 173.677 174.600 -0.678 0.000 1.133 536 S CA -0.812 57.117 58.200 -0.452 0.000 0.876 536 S CB 0.734 63.797 63.200 -0.228 0.000 1.105 536 S HN 0.141 nan 8.310 nan 0.000 0.470 537 F N 1.470 121.287 119.950 -0.221 0.000 2.622 537 F HA 0.388 4.921 4.527 0.010 0.000 0.288 537 F C 1.491 177.122 175.800 -0.281 0.000 1.120 537 F CA -0.257 57.584 58.000 -0.265 0.000 1.423 537 F CB 0.257 39.108 39.000 -0.247 0.000 1.127 537 F HN 0.188 nan 8.300 nan 0.000 0.588 538 R N 2.568 123.030 120.500 -0.063 0.000 2.608 538 R HA 0.224 4.570 4.340 0.010 0.000 0.277 538 R C -0.731 175.506 176.300 -0.105 0.000 1.341 538 R CA 0.149 56.193 56.100 -0.094 0.000 1.199 538 R CB -0.704 29.540 30.300 -0.093 0.000 1.156 538 R HN 0.206 nan 8.270 nan 0.000 0.558 539 N N 1.366 119.983 118.700 -0.139 0.000 4.405 539 N HA -0.062 4.684 4.740 0.010 0.000 0.139 539 N C -1.407 174.023 175.510 -0.134 0.000 1.356 539 N CA 0.173 53.151 53.050 -0.119 0.000 1.137 539 N CB 0.458 38.864 38.487 -0.134 0.000 1.715 539 N HN 0.659 nan 8.380 nan 0.000 0.801 540 D N 0.151 120.572 120.400 0.035 0.000 2.414 540 D HA 0.385 5.031 4.640 0.010 0.000 0.242 540 D C 1.268 177.644 176.300 0.127 0.000 1.129 540 D CA 1.145 55.287 54.000 0.236 0.000 0.885 540 D CB 0.336 41.427 40.800 0.486 0.000 1.198 540 D HN 0.845 nan 8.370 nan 0.000 0.437 541 T N -1.661 112.988 114.554 0.158 0.000 5.975 541 T HA -0.219 4.137 4.350 0.010 0.000 0.273 541 T C -0.183 174.536 174.700 0.032 0.000 2.189 541 T CA 1.006 63.157 62.100 0.084 0.000 3.660 541 T CB -1.934 66.966 68.868 0.054 0.000 1.044 541 T HN 0.836 nan 8.240 nan 0.000 1.166 542 D N 0.542 120.935 120.400 -0.012 0.000 2.375 542 D HA 0.570 5.216 4.640 0.010 0.000 0.247 542 D C 0.874 177.114 176.300 -0.100 0.000 1.061 542 D CA 0.051 54.018 54.000 -0.055 0.000 0.834 542 D CB 1.982 42.729 40.800 -0.089 0.000 1.247 542 D HN 0.826 nan 8.370 nan 0.000 0.489 543 V N 0.489 120.358 119.914 -0.075 0.000 3.070 543 V HA 0.418 4.544 4.120 0.010 0.000 0.355 543 V C 0.162 176.206 176.094 -0.084 0.000 1.400 543 V CA -0.664 61.558 62.300 -0.131 0.000 1.170 543 V CB -0.138 31.573 31.823 -0.187 0.000 1.169 543 V HN 0.304 nan 8.190 nan 0.000 0.554 544 E N 2.614 122.765 120.200 -0.082 0.000 2.384 544 E HA 0.437 4.793 4.350 0.010 0.000 0.266 544 E C 0.625 177.181 176.600 -0.072 0.000 1.012 544 E CA 0.807 57.173 56.400 -0.057 0.000 0.901 544 E CB 0.911 30.580 29.700 -0.052 0.000 0.967 544 E HN 0.814 nan 8.360 nan 0.000 0.435 545 T N 0.540 115.081 114.554 -0.022 0.000 2.912 545 T HA 0.517 4.873 4.350 0.010 0.000 0.288 545 T C -0.115 174.629 174.700 0.074 0.000 1.030 545 T CA -1.029 61.096 62.100 0.043 0.000 1.020 545 T CB 1.677 70.591 68.868 0.077 0.000 1.056 545 T HN 0.343 nan 8.240 nan 0.000 0.480 546 E N 0.524 120.823 120.200 0.165 0.000 2.412 546 E HA 0.470 4.826 4.350 0.010 0.000 0.255 546 E C -1.303 175.269 176.600 -0.048 0.000 0.933 546 E CA -1.074 55.303 56.400 -0.038 0.000 0.823 546 E CB 0.997 30.537 29.700 -0.267 0.000 1.352 546 E HN 0.603 nan 8.360 nan 0.000 0.406 547 D N 0.457 120.705 120.400 -0.255 0.000 2.344 547 D HA 0.352 4.998 4.640 0.010 0.000 0.239 547 D C -1.218 174.906 176.300 -0.294 0.000 1.064 547 D CA -0.100 53.843 54.000 -0.094 0.000 0.829 547 D CB 0.641 41.446 40.800 0.008 0.000 1.129 547 D HN 0.249 nan 8.370 nan 0.000 0.506 548 Y N -0.143 120.241 120.300 0.139 0.000 2.562 548 Y HA 0.376 4.931 4.550 0.010 0.000 0.343 548 Y C 1.057 177.029 175.900 0.121 0.000 1.025 548 Y CA -1.009 57.158 58.100 0.112 0.000 1.082 548 Y CB 1.436 39.951 38.460 0.092 0.000 1.264 548 Y HN 0.207 nan 8.280 nan 0.000 0.478 549 S N 0.846 116.709 115.700 0.272 0.000 2.669 549 S HA 0.296 4.772 4.470 0.010 0.000 0.270 549 S C 0.913 175.623 174.600 0.183 0.000 1.225 549 S CA -0.694 57.643 58.200 0.227 0.000 0.991 549 S CB 0.643 63.956 63.200 0.188 0.000 0.987 549 S HN 0.566 nan 8.310 nan 0.000 0.552 550 I N 1.163 121.831 120.570 0.163 0.000 2.226 550 I HA -0.129 4.047 4.170 0.010 0.000 0.245 550 I C 2.779 179.023 176.117 0.212 0.000 1.100 550 I CA 1.478 62.838 61.300 0.101 0.000 1.374 550 I CB -1.836 36.223 38.000 0.098 0.000 1.057 550 I HN 0.866 nan 8.210 nan 0.000 0.413 551 S N 0.467 116.298 115.700 0.219 0.000 2.370 551 S HA -0.234 4.242 4.470 0.010 0.000 0.226 551 S C 1.926 176.751 174.600 0.374 0.000 1.033 551 S CA 1.768 60.161 58.200 0.322 0.000 1.011 551 S CB -0.050 63.287 63.200 0.228 0.000 0.852 551 S HN 0.468 nan 8.310 nan 0.000 0.457 552 E N 0.297 120.640 120.200 0.238 0.000 2.047 552 E HA -0.019 4.337 4.350 0.010 0.000 0.191 552 E C 2.038 178.661 176.600 0.038 0.000 0.987 552 E CA 1.325 57.846 56.400 0.202 0.000 0.799 552 E CB -0.214 29.659 29.700 0.288 0.000 0.752 552 E HN 0.536 nan 8.360 nan 0.000 0.449 553 I N 0.195 120.678 120.570 -0.145 0.000 2.315 553 I HA -0.278 3.898 4.170 0.010 0.000 0.251 553 I C 1.687 177.460 176.117 -0.572 0.000 1.125 553 I CA 1.120 62.043 61.300 -0.629 0.000 1.392 553 I CB -0.124 37.256 38.000 -1.033 0.000 1.065 553 I HN 0.103 nan 8.210 nan 0.000 0.424 554 F N -0.517 119.209 119.950 -0.373 0.000 2.335 554 F HA -0.093 4.439 4.527 0.010 0.000 0.296 554 F C 2.089 177.718 175.800 -0.285 0.000 1.091 554 F CA 1.327 59.073 58.000 -0.422 0.000 1.399 554 F CB -0.095 38.543 39.000 -0.604 0.000 1.067 554 F HN 0.104 nan 8.300 nan 0.000 0.520 555 H N -3.004 116.214 119.070 0.246 0.000 3.046 555 H HA 0.179 4.741 4.556 0.010 0.000 0.262 555 H C 0.054 175.473 175.328 0.151 0.000 1.044 555 H CA -0.436 55.744 56.048 0.219 0.000 1.209 555 H CB -0.041 29.825 29.762 0.172 0.000 1.507 555 H HN -0.174 nan 8.280 nan 0.000 0.507 556 N N 3.134 121.957 118.700 0.204 0.000 2.359 556 N HA -0.060 4.686 4.740 0.010 0.000 0.261 556 N C -1.728 173.863 175.510 0.134 0.000 1.267 556 N CA -0.908 52.228 53.050 0.143 0.000 0.864 556 N CB 0.828 39.353 38.487 0.064 0.000 1.063 556 N HN 0.164 nan 8.380 nan 0.000 0.474 557 P HA -0.151 nan 4.420 nan 0.000 0.216 557 P C 1.003 178.348 177.300 0.075 0.000 1.153 557 P CA 1.201 64.358 63.100 0.096 0.000 0.858 557 P CB 0.451 32.195 31.700 0.074 0.000 0.789 558 E N -0.654 119.585 120.200 0.065 0.000 2.072 558 E HA -0.098 4.258 4.350 0.010 0.000 0.191 558 E C 0.994 177.636 176.600 0.071 0.000 0.985 558 E CA 1.262 57.689 56.400 0.044 0.000 0.801 558 E CB -0.476 29.241 29.700 0.029 0.000 0.750 558 E HN 0.431 nan 8.360 nan 0.000 0.452 559 N N -1.139 117.626 118.700 0.108 0.000 2.217 559 N HA 0.098 4.844 4.740 0.010 0.000 0.239 559 N C 0.298 176.084 175.510 0.460 0.000 1.330 559 N CA 0.142 53.357 53.050 0.274 0.000 0.838 559 N CB -0.152 38.328 38.487 -0.012 0.000 1.287 559 N HN -0.059 nan 8.380 nan 0.000 0.498 560 G N 0.556 109.501 108.800 0.243 0.000 2.503 560 G HA2 0.435 4.401 3.960 0.010 0.000 0.257 560 G HA3 0.435 4.401 3.960 0.010 0.000 0.257 560 G C 1.001 176.017 174.900 0.192 0.000 1.214 560 G CA -0.653 44.543 45.100 0.160 0.000 0.839 560 G HN 0.136 nan 8.290 nan 0.000 0.559 561 I N 0.488 121.020 120.570 -0.063 0.000 2.208 561 I HA -0.179 3.997 4.170 0.010 0.000 0.245 561 I C 2.180 178.240 176.117 -0.094 0.000 1.097 561 I CA 1.216 62.416 61.300 -0.167 0.000 1.363 561 I CB -0.187 37.315 38.000 -0.829 0.000 1.051 561 I HN 0.458 nan 8.210 nan 0.000 0.413 562 F N 0.768 120.661 119.950 -0.095 0.000 2.098 562 F HA -0.053 4.480 4.527 0.010 0.000 0.294 562 F C -0.356 175.483 175.800 0.065 0.000 1.107 562 F CA 1.541 59.516 58.000 -0.042 0.000 1.234 562 F CB -1.801 37.185 39.000 -0.023 0.000 1.002 562 F HN 0.037 nan 8.300 nan 0.000 0.472 563 P HA -0.088 nan 4.420 nan 0.000 0.222 563 P C 1.317 178.644 177.300 0.046 0.000 1.153 563 P CA 1.076 64.283 63.100 0.178 0.000 0.798 563 P CB 0.106 31.901 31.700 0.159 0.000 0.796 564 Q N -2.464 117.342 119.800 0.010 0.000 2.376 564 Q HA 0.178 4.524 4.340 0.010 0.000 0.206 564 Q C 1.233 176.895 176.000 -0.564 0.000 0.921 564 Q CA 0.906 56.552 55.803 -0.262 0.000 0.911 564 Q CB -0.014 28.566 28.738 -0.265 0.000 1.032 564 Q HN 0.305 nan 8.270 nan 0.000 0.510 565 F N -2.027 117.833 119.950 -0.151 0.000 2.362 565 F HA 0.050 4.583 4.527 0.010 0.000 0.264 565 F C 2.061 177.752 175.800 -0.181 0.000 0.905 565 F CA 0.092 57.971 58.000 -0.202 0.000 1.142 565 F CB -0.380 38.452 39.000 -0.280 0.000 1.250 565 F HN -0.304 nan 8.300 nan 0.000 0.771 566 V N 0.143 120.037 119.914 -0.035 0.000 2.220 566 V HA -0.286 3.840 4.120 0.010 0.000 0.246 566 V C 2.219 178.327 176.094 0.023 0.000 1.049 566 V CA 2.691 64.922 62.300 -0.115 0.000 1.003 566 V CB -1.273 30.332 31.823 -0.362 0.000 0.634 566 V HN 0.430 nan 8.190 nan 0.000 0.444 567 T N 0.483 115.122 114.554 0.142 0.000 2.665 567 T HA -0.135 4.221 4.350 0.010 0.000 0.268 567 T C 0.002 174.757 174.700 0.091 0.000 1.035 567 T CA 2.261 64.484 62.100 0.204 0.000 1.151 567 T CB -1.353 67.694 68.868 0.298 0.000 0.862 567 T HN 0.438 nan 8.240 nan 0.000 0.438 568 P HA -0.028 nan 4.420 nan 0.000 0.215 568 P C 1.570 178.926 177.300 0.094 0.000 1.153 568 P CA 0.606 63.706 63.100 0.000 0.000 0.853 568 P CB -0.120 31.490 31.700 -0.149 0.000 0.788 569 I N -1.182 119.442 120.570 0.090 0.000 2.394 569 I HA -0.161 4.015 4.170 0.010 0.000 0.251 569 I C 1.910 177.935 176.117 -0.153 0.000 1.136 569 I CA 1.263 62.561 61.300 -0.003 0.000 1.425 569 I CB -0.774 37.154 38.000 -0.120 0.000 1.079 569 I HN -0.185 nan 8.210 nan 0.000 0.425 570 L N -0.922 120.219 121.223 -0.138 0.000 2.131 570 L HA -0.262 4.084 4.340 0.010 0.000 0.210 570 L C 2.588 179.397 176.870 -0.101 0.000 1.092 570 L CA 0.977 55.695 54.840 -0.202 0.000 0.759 570 L CB -0.905 41.154 42.059 -0.000 0.000 0.903 570 L HN 0.338 nan 8.230 nan 0.000 0.435 571 C N 0.112 119.404 119.300 -0.014 0.000 2.462 571 C HA -0.156 4.310 4.460 0.010 0.000 0.278 571 C C 2.800 177.790 174.990 0.001 0.000 1.253 571 C CA 0.970 59.999 59.018 0.019 0.000 1.713 571 C CB -0.842 26.920 27.740 0.037 0.000 2.049 571 C HN 0.651 nan 8.230 nan 0.000 0.477 572 Q N 1.250 121.053 119.800 0.005 0.000 2.437 572 Q HA -0.051 4.295 4.340 0.010 0.000 0.210 572 Q C 1.482 177.442 176.000 -0.066 0.000 0.972 572 Q CA 1.612 57.415 55.803 0.001 0.000 0.903 572 Q CB -0.582 28.183 28.738 0.044 0.000 0.967 572 Q HN 0.543 nan 8.270 nan 0.000 0.486 573 K N -0.353 119.951 120.400 -0.161 0.000 2.379 573 K HA 0.189 4.515 4.320 0.010 0.000 0.194 573 K C 0.578 177.148 176.600 -0.051 0.000 1.031 573 K CA 0.448 56.599 56.287 -0.227 0.000 1.037 573 K CB 0.187 32.284 32.500 -0.673 0.000 0.824 573 K HN 0.439 nan 8.250 nan 0.000 0.516 574 G N 1.207 110.013 108.800 0.009 0.000 2.176 574 G HA2 -0.265 3.701 3.960 0.010 0.000 0.252 574 G HA3 -0.265 3.701 3.960 0.010 0.000 0.252 574 G C 0.481 175.572 174.900 0.317 0.000 1.024 574 G CA 0.003 45.186 45.100 0.138 0.000 0.755 574 G HN 0.385 nan 8.290 nan 0.000 0.507 575 F N -0.637 119.287 119.950 -0.043 0.000 2.367 575 F HA 0.245 4.778 4.527 0.010 0.000 0.298 575 F C 1.712 177.517 175.800 0.008 0.000 1.094 575 F CA 0.843 58.797 58.000 -0.077 0.000 1.409 575 F CB 0.272 39.120 39.000 -0.254 0.000 1.064 575 F HN 0.387 nan 8.300 nan 0.000 0.528 576 V N -3.903 116.145 119.914 0.224 0.000 3.181 576 V HA 0.407 4.533 4.120 0.010 0.000 0.307 576 V C 0.303 176.458 176.094 0.103 0.000 1.310 576 V CA -0.150 62.239 62.300 0.148 0.000 1.067 576 V CB 1.395 33.309 31.823 0.152 0.000 1.081 576 V HN 0.002 nan 8.190 nan 0.000 0.453 577 T N -2.923 111.675 114.554 0.073 0.000 3.038 577 T HA 0.362 4.718 4.350 0.010 0.000 0.244 577 T C 1.136 175.860 174.700 0.040 0.000 1.016 577 T CA 0.413 62.544 62.100 0.052 0.000 1.098 577 T CB 0.162 69.054 68.868 0.040 0.000 0.954 577 T HN 0.599 nan 8.240 nan 0.000 0.469 578 K N 0.465 120.886 120.400 0.035 0.000 2.410 578 K HA 0.325 4.651 4.320 0.010 0.000 0.204 578 K C -0.436 176.189 176.600 0.041 0.000 1.268 578 K CA 0.422 56.724 56.287 0.024 0.000 0.896 578 K CB 0.534 33.035 32.500 0.001 0.000 1.401 578 K HN 0.279 nan 8.250 nan 0.000 0.479 579 D N -0.470 119.950 120.400 0.034 0.000 2.819 579 D HA 0.105 4.751 4.640 0.010 0.000 0.232 579 D C 0.946 177.293 176.300 0.078 0.000 1.160 579 D CA -0.697 53.319 54.000 0.027 0.000 0.858 579 D CB 0.968 41.709 40.800 -0.099 0.000 1.610 579 D HN 0.094 nan 8.370 nan 0.000 0.481 580 W N 3.257 124.624 121.300 0.111 0.000 2.342 580 W HA -0.159 4.507 4.660 0.010 0.000 0.297 580 W C 0.671 177.287 176.519 0.163 0.000 1.213 580 W CA 0.663 58.103 57.345 0.159 0.000 1.251 580 W CB -0.543 29.063 29.460 0.244 0.000 1.136 580 W HN 0.345 nan 8.180 nan 0.000 0.526 581 K N 1.107 121.081 120.400 -0.710 0.000 2.281 581 K HA -0.176 4.150 4.320 0.010 0.000 0.203 581 K C 1.867 178.335 176.600 -0.220 0.000 1.046 581 K CA 2.005 57.936 56.287 -0.593 0.000 0.938 581 K CB -0.304 31.742 32.500 -0.756 0.000 0.737 581 K HN 0.264 nan 8.250 nan 0.000 0.458 582 E N 0.754 120.881 120.200 -0.122 0.000 2.085 582 E HA -0.215 4.141 4.350 0.010 0.000 0.194 582 E C 1.754 178.342 176.600 -0.019 0.000 0.994 582 E CA 1.145 57.503 56.400 -0.070 0.000 0.801 582 E CB -0.283 29.416 29.700 -0.001 0.000 0.743 582 E HN 0.245 nan 8.360 nan 0.000 0.453 583 L N 1.137 122.415 121.223 0.090 0.000 2.151 583 L HA -0.346 4.000 4.340 0.010 0.000 0.219 583 L C 2.567 179.420 176.870 -0.028 0.000 1.083 583 L CA 1.725 56.652 54.840 0.145 0.000 0.782 583 L CB -0.749 41.518 42.059 0.347 0.000 0.891 583 L HN 0.134 nan 8.230 nan 0.000 0.439 584 K N -0.693 119.408 120.400 -0.498 0.000 2.218 584 K HA -0.239 4.087 4.320 0.010 0.000 0.205 584 K C 1.643 178.160 176.600 -0.139 0.000 1.046 584 K CA 1.683 57.413 56.287 -0.929 0.000 0.933 584 K CB -0.035 31.562 32.500 -1.506 0.000 0.728 584 K HN 0.383 nan 8.250 nan 0.000 0.454 585 H N -0.823 118.101 119.070 -0.244 0.000 2.586 585 H HA 0.196 4.758 4.556 0.010 0.000 0.273 585 H C -0.083 175.219 175.328 -0.043 0.000 0.997 585 H CA 0.095 56.073 56.048 -0.118 0.000 1.177 585 H CB 0.572 30.266 29.762 -0.113 0.000 1.471 585 H HN 0.099 nan 8.280 nan 0.000 0.538 586 S N 0.043 115.780 115.700 0.061 0.000 2.576 586 S HA 0.116 4.592 4.470 0.010 0.000 0.276 586 S C 1.655 176.273 174.600 0.030 0.000 1.339 586 S CA 0.147 58.386 58.200 0.065 0.000 1.039 586 S CB 1.002 64.277 63.200 0.125 0.000 0.902 586 S HN 0.442 nan 8.310 nan 0.000 0.516 587 S N 4.301 120.004 115.700 0.004 0.000 2.317 587 S HA 0.027 4.503 4.470 0.010 0.000 0.212 587 S C 2.194 176.751 174.600 -0.073 0.000 1.030 587 S CA 0.818 59.002 58.200 -0.027 0.000 0.970 587 S CB -1.432 61.749 63.200 -0.031 0.000 0.928 587 S HN 1.037 nan 8.310 nan 0.000 0.451 588 K N 0.824 121.125 120.400 -0.164 0.000 2.442 588 K HA -0.059 4.267 4.320 0.010 0.000 0.198 588 K C 1.276 177.487 176.600 -0.649 0.000 1.044 588 K CA 1.550 57.590 56.287 -0.411 0.000 0.948 588 K CB -0.963 31.226 32.500 -0.517 0.000 0.762 588 K HN 0.808 nan 8.250 nan 0.000 0.472 589 H N -1.752 117.305 119.070 -0.021 0.000 2.985 589 H HA 0.171 4.732 4.556 0.010 0.000 0.246 589 H C 0.906 176.292 175.328 0.097 0.000 1.181 589 H CA -0.210 55.839 56.048 0.001 0.000 0.972 589 H CB 0.590 30.277 29.762 -0.124 0.000 2.016 589 H HN 0.637 nan 8.280 nan 0.000 0.672 590 E N 1.557 121.875 120.200 0.196 0.000 2.085 590 E HA -0.194 4.161 4.350 0.010 0.000 0.194 590 E C 2.131 178.920 176.600 0.315 0.000 0.994 590 E CA 0.984 57.537 56.400 0.254 0.000 0.801 590 E CB 0.360 30.214 29.700 0.258 0.000 0.743 590 E HN 0.265 nan 8.360 nan 0.000 0.453 591 R N 0.083 120.726 120.500 0.238 0.000 2.081 591 R HA -0.159 4.187 4.340 0.010 0.000 0.235 591 R C 2.518 178.724 176.300 -0.157 0.000 1.131 591 R CA 1.087 57.255 56.100 0.113 0.000 0.960 591 R CB -0.335 29.982 30.300 0.028 0.000 0.856 591 R HN 0.182 nan 8.270 nan 0.000 0.436 592 L N 0.331 121.550 121.223 -0.006 0.000 2.021 592 L HA -0.269 4.077 4.340 0.010 0.000 0.215 592 L C 1.949 178.955 176.870 0.227 0.000 1.074 592 L CA 1.967 56.896 54.840 0.147 0.000 0.760 592 L CB -1.035 41.245 42.059 0.367 0.000 0.889 592 L HN 0.293 nan 8.230 nan 0.000 0.433 593 Y N -0.795 119.587 120.300 0.137 0.000 2.102 593 Y HA -0.382 4.174 4.550 0.010 0.000 0.280 593 Y C 2.279 178.170 175.900 -0.015 0.000 1.178 593 Y CA 2.420 60.566 58.100 0.077 0.000 1.146 593 Y CB -0.749 37.623 38.460 -0.146 0.000 0.968 593 Y HN 0.354 nan 8.280 nan 0.000 0.504 594 Y N -1.987 118.295 120.300 -0.030 0.000 2.395 594 Y HA -0.195 4.361 4.550 0.010 0.000 0.293 594 Y C 2.151 178.152 175.900 0.168 0.000 1.123 594 Y CA 1.077 59.143 58.100 -0.057 0.000 1.227 594 Y CB -0.681 37.701 38.460 -0.130 0.000 1.012 594 Y HN 0.131 nan 8.280 nan 0.000 0.552 595 Y N 0.003 120.389 120.300 0.144 0.000 2.070 595 Y HA -0.269 4.287 4.550 0.010 0.000 0.280 595 Y C 2.290 178.174 175.900 -0.027 0.000 1.148 595 Y CA 0.955 59.020 58.100 -0.058 0.000 1.125 595 Y CB -1.244 37.203 38.460 -0.022 0.000 0.975 595 Y HN 0.094 nan 8.280 nan 0.000 0.492 596 L N -0.261 121.043 121.223 0.135 0.000 2.141 596 L HA -0.189 4.157 4.340 0.010 0.000 0.209 596 L C 2.413 179.175 176.870 -0.180 0.000 1.094 596 L CA 1.609 56.409 54.840 -0.067 0.000 0.763 596 L CB -0.515 41.412 42.059 -0.221 0.000 0.908 596 L HN 0.132 nan 8.230 nan 0.000 0.437 597 K N 0.805 121.120 120.400 -0.142 0.000 2.057 597 K HA -0.203 4.123 4.320 0.010 0.000 0.206 597 K C 2.116 178.745 176.600 0.047 0.000 1.050 597 K CA 1.072 57.322 56.287 -0.063 0.000 0.935 597 K CB -0.179 32.103 32.500 -0.364 0.000 0.715 597 K HN 0.050 nan 8.250 nan 0.000 0.439 598 L N 1.275 122.565 121.223 0.111 0.000 2.043 598 L HA -0.138 4.208 4.340 0.010 0.000 0.212 598 L C 1.932 178.900 176.870 0.163 0.000 1.075 598 L CA 1.650 56.583 54.840 0.156 0.000 0.752 598 L CB -0.243 41.942 42.059 0.210 0.000 0.891 598 L HN 0.320 nan 8.230 nan 0.000 0.432 599 I N -1.740 118.940 120.570 0.183 0.000 2.133 599 I HA -0.291 3.885 4.170 0.010 0.000 0.238 599 I C 2.655 178.849 176.117 0.127 0.000 1.074 599 I CA 1.419 62.861 61.300 0.236 0.000 1.342 599 I CB -0.502 37.572 38.000 0.123 0.000 1.053 599 I HN 0.338 nan 8.210 nan 0.000 0.404 600 S N 0.868 116.644 115.700 0.126 0.000 2.369 600 S HA -0.278 4.198 4.470 0.010 0.000 0.225 600 S C 1.709 176.408 174.600 0.165 0.000 1.043 600 S CA 2.309 60.614 58.200 0.175 0.000 1.074 600 S CB -0.388 62.884 63.200 0.121 0.000 0.962 600 S HN 0.378 nan 8.310 nan 0.000 0.433 601 D N 0.467 120.934 120.400 0.112 0.000 2.218 601 D HA -0.027 4.619 4.640 0.010 0.000 0.204 601 D C 2.253 178.584 176.300 0.051 0.000 0.976 601 D CA 0.804 54.849 54.000 0.074 0.000 0.853 601 D CB -0.278 40.558 40.800 0.060 0.000 0.939 601 D HN 0.492 nan 8.370 nan 0.000 0.481 602 R N 0.524 121.050 120.500 0.044 0.000 2.093 602 R HA 0.114 4.460 4.340 0.010 0.000 0.224 602 R C 2.274 178.579 176.300 0.009 0.000 1.101 602 R CA 0.981 57.072 56.100 -0.015 0.000 0.979 602 R CB -0.170 30.044 30.300 -0.143 0.000 0.877 602 R HN 0.074 nan 8.270 nan 0.000 0.441 603 A N 1.266 124.106 122.820 0.034 0.000 1.902 603 A HA -0.158 4.168 4.320 0.010 0.000 0.217 603 A C 2.039 179.679 177.584 0.093 0.000 1.181 603 A CA 1.851 53.843 52.037 -0.075 0.000 0.623 603 A CB -0.440 18.175 19.000 -0.643 0.000 0.818 603 A HN 0.390 nan 8.150 nan 0.000 0.443 604 S N -1.274 114.515 115.700 0.148 0.000 2.701 604 S HA 0.365 4.841 4.470 0.010 0.000 0.220 604 S C 1.384 176.029 174.600 0.074 0.000 0.954 604 S CA 1.000 59.264 58.200 0.106 0.000 0.936 604 S CB -0.712 62.489 63.200 0.001 0.000 0.777 604 S HN 1.914 nan 8.310 nan 0.000 0.518 605 G N 1.180 110.023 108.800 0.071 0.000 2.196 605 G HA2 -0.391 3.575 3.960 0.010 0.000 0.268 605 G HA3 -0.391 3.575 3.960 0.010 0.000 0.268 605 G C 0.644 175.579 174.900 0.058 0.000 0.975 605 G CA 0.705 45.846 45.100 0.069 0.000 0.648 605 G HN 0.586 nan 8.290 nan 0.000 0.538 606 E N -0.750 119.478 120.200 0.047 0.000 2.051 606 E HA 0.042 4.398 4.350 0.010 0.000 0.192 606 E C 1.095 177.720 176.600 0.041 0.000 0.991 606 E CA 0.635 57.061 56.400 0.043 0.000 0.799 606 E CB -0.029 29.692 29.700 0.036 0.000 0.748 606 E HN 0.581 nan 8.360 nan 0.000 0.449 607 L N 1.759 122.995 121.223 0.022 0.000 2.325 607 L HA 0.364 4.710 4.340 0.010 0.000 0.278 607 L C -2.131 174.735 176.870 -0.005 0.000 1.023 607 L CA -2.259 52.577 54.840 -0.007 0.000 0.811 607 L CB 1.583 43.602 42.059 -0.066 0.000 1.249 607 L HN 0.045 nan 8.230 nan 0.000 0.431 608 P HA 0.165 nan 4.420 nan 0.000 0.276 608 P C -0.646 176.692 177.300 0.065 0.000 1.261 608 P CA -0.410 62.751 63.100 0.102 0.000 0.800 608 P CB 0.828 32.684 31.700 0.260 0.000 1.066 609 T N -2.842 111.754 114.554 0.069 0.000 2.816 609 T HA 0.163 4.519 4.350 0.010 0.000 0.282 609 T C 1.391 176.167 174.700 0.127 0.000 0.993 609 T CA -0.170 61.940 62.100 0.016 0.000 0.994 609 T CB -0.534 68.304 68.868 -0.050 0.000 1.025 609 T HN 0.320 nan 8.240 nan 0.000 0.529 610 T N 1.203 115.762 114.554 0.009 0.000 2.746 610 T HA -0.052 4.304 4.350 0.010 0.000 0.267 610 T C 2.428 176.845 174.700 -0.473 0.000 1.039 610 T CA 1.353 63.306 62.100 -0.245 0.000 1.142 610 T CB -0.898 67.696 68.868 -0.458 0.000 0.866 610 T HN 0.792 nan 8.240 nan 0.000 0.444 611 A N 2.049 124.684 122.820 -0.308 0.000 1.892 611 A HA -0.203 4.123 4.320 0.010 0.000 0.218 611 A C 2.290 179.844 177.584 -0.051 0.000 1.188 611 A CA 1.716 53.631 52.037 -0.204 0.000 0.631 611 A CB -0.520 18.432 19.000 -0.080 0.000 0.822 611 A HN 0.200 nan 8.150 nan 0.000 0.447 612 K N -0.862 119.556 120.400 0.030 0.000 2.009 612 K HA -0.138 4.188 4.320 0.010 0.000 0.210 612 K C 1.765 178.455 176.600 0.150 0.000 1.049 612 K CA 1.772 58.114 56.287 0.093 0.000 0.929 612 K CB -0.848 31.732 32.500 0.135 0.000 0.714 612 K HN 0.441 nan 8.250 nan 0.000 0.440 613 F N 0.682 120.679 119.950 0.078 0.000 2.095 613 F HA -0.227 4.305 4.527 0.010 0.000 0.298 613 F C 1.947 177.897 175.800 0.249 0.000 1.104 613 F CA 1.413 59.508 58.000 0.158 0.000 1.232 613 F CB -0.276 38.816 39.000 0.152 0.000 0.987 613 F HN -0.043 nan 8.300 nan 0.000 0.475 614 F N 0.485 120.457 119.950 0.037 0.000 2.216 614 F HA -0.112 4.421 4.527 0.010 0.000 0.300 614 F C 2.607 178.350 175.800 -0.095 0.000 1.085 614 F CA 1.300 59.252 58.000 -0.081 0.000 1.326 614 F CB -1.451 37.488 39.000 -0.102 0.000 1.027 614 F HN -0.005 nan 8.300 nan 0.000 0.497 615 R N 0.472 121.031 120.500 0.098 0.000 2.061 615 R HA -0.141 4.205 4.340 0.010 0.000 0.230 615 R C 2.157 178.389 176.300 -0.113 0.000 1.140 615 R CA 1.432 57.500 56.100 -0.053 0.000 0.940 615 R CB -0.273 29.975 30.300 -0.087 0.000 0.839 615 R HN 0.111 nan 8.270 nan 0.000 0.429 616 N N 0.553 119.198 118.700 -0.092 0.000 2.049 616 N HA -0.258 4.488 4.740 0.010 0.000 0.198 616 N C 1.558 176.966 175.510 -0.170 0.000 1.030 616 N CA 1.714 54.683 53.050 -0.135 0.000 0.870 616 N CB -0.704 37.703 38.487 -0.132 0.000 1.045 616 N HN 0.175 nan 8.380 nan 0.000 0.434 617 F N 1.755 121.506 119.950 -0.331 0.000 2.043 617 F HA -0.243 4.290 4.527 0.010 0.000 0.297 617 F C 2.350 178.009 175.800 -0.234 0.000 1.121 617 F CA 1.321 59.137 58.000 -0.306 0.000 1.199 617 F CB -0.572 38.218 39.000 -0.350 0.000 0.968 617 F HN -0.176 nan 8.300 nan 0.000 0.478 618 V N 0.826 120.732 119.914 -0.014 0.000 2.287 618 V HA -0.346 3.780 4.120 0.010 0.000 0.248 618 V C 2.509 178.281 176.094 -0.536 0.000 1.053 618 V CA 2.162 64.329 62.300 -0.223 0.000 1.027 618 V CB -0.769 30.909 31.823 -0.243 0.000 0.646 618 V HN 0.410 nan 8.190 nan 0.000 0.447 619 L N 0.363 121.250 121.223 -0.560 0.000 2.079 619 L HA -0.210 4.136 4.340 0.010 0.000 0.210 619 L C 2.413 179.106 176.870 -0.295 0.000 1.081 619 L CA 1.822 56.291 54.840 -0.617 0.000 0.752 619 L CB -0.520 41.339 42.059 -0.334 0.000 0.896 619 L HN 0.571 nan 8.230 nan 0.000 0.433 620 Q N -1.372 118.289 119.800 -0.232 0.000 2.220 620 Q HA 0.032 4.378 4.340 0.010 0.000 0.205 620 Q C 0.405 176.294 176.000 -0.185 0.000 0.865 620 Q CA -0.138 55.573 55.803 -0.153 0.000 0.960 620 Q CB -0.094 28.557 28.738 -0.145 0.000 1.097 620 Q HN 0.459 nan 8.270 nan 0.000 0.493 621 H N 2.411 121.293 119.070 -0.312 0.000 2.886 621 H HA 0.049 4.611 4.556 0.010 0.000 0.329 621 H C -1.634 173.632 175.328 -0.104 0.000 1.044 621 H CA -1.184 54.693 56.048 -0.285 0.000 1.456 621 H CB 1.479 31.088 29.762 -0.254 0.000 1.464 621 H HN -0.051 nan 8.280 nan 0.000 0.573 622 P HA -0.172 nan 4.420 nan 0.000 0.216 622 P C 0.461 177.699 177.300 -0.103 0.000 1.154 622 P CA 1.418 64.372 63.100 -0.244 0.000 0.865 622 P CB 0.276 31.791 31.700 -0.307 0.000 0.789 623 D N -3.311 117.068 120.400 -0.036 0.000 2.349 623 D HA -0.040 4.606 4.640 0.010 0.000 0.224 623 D C 0.357 176.751 176.300 0.155 0.000 1.029 623 D CA 0.026 54.100 54.000 0.124 0.000 0.879 623 D CB -0.876 40.046 40.800 0.204 0.000 0.906 623 D HN 0.215 nan 8.370 nan 0.000 0.528 624 Y N 2.130 122.447 120.300 0.029 0.000 2.620 624 Y HA 0.002 4.558 4.550 0.010 0.000 0.330 624 Y C 1.016 176.813 175.900 -0.171 0.000 1.186 624 Y CA -0.060 57.988 58.100 -0.088 0.000 1.467 624 Y CB 0.706 39.075 38.460 -0.152 0.000 1.262 624 Y HN -0.325 nan 8.280 nan 0.000 0.550 625 K N 5.302 125.247 120.400 -0.758 0.000 2.397 625 K HA 0.065 4.391 4.320 0.010 0.000 0.202 625 K C -0.098 176.167 176.600 -0.559 0.000 1.022 625 K CA 0.241 56.224 56.287 -0.507 0.000 1.141 625 K CB -0.352 32.007 32.500 -0.236 0.000 0.857 625 K HN 0.948 nan 8.250 nan 0.000 0.514 626 H N 0.681 119.082 119.070 -1.114 0.000 2.992 626 H HA -0.133 4.429 4.556 0.010 0.000 0.266 626 H C -0.083 175.131 175.328 -0.191 0.000 1.200 626 H CA 1.294 57.062 56.048 -0.468 0.000 1.135 626 H CB -1.366 28.312 29.762 -0.139 0.000 1.282 626 H HN 0.495 nan 8.280 nan 0.000 0.351 627 D N -1.627 118.654 120.400 -0.198 0.000 2.540 627 D HA 0.187 4.833 4.640 0.010 0.000 0.229 627 D C 0.425 176.893 176.300 0.280 0.000 1.250 627 D CA 0.353 54.393 54.000 0.068 0.000 0.817 627 D CB 0.383 41.194 40.800 0.018 0.000 1.060 627 D HN 0.079 nan 8.370 nan 0.000 0.508 628 S N -0.562 115.399 115.700 0.435 0.000 3.382 628 S HA -0.185 4.291 4.470 0.010 0.000 0.293 628 S C 0.162 175.012 174.600 0.417 0.000 1.262 628 S CA 0.540 59.100 58.200 0.600 0.000 0.969 628 S CB -1.547 62.039 63.200 0.642 0.000 1.136 628 S HN 0.473 nan 8.310 nan 0.000 0.635 629 K N 0.578 121.105 120.400 0.213 0.000 2.185 629 K HA 0.586 4.912 4.320 0.010 0.000 0.269 629 K C -0.171 176.421 176.600 -0.013 0.000 0.987 629 K CA -0.351 55.868 56.287 -0.114 0.000 0.865 629 K CB 0.912 33.259 32.500 -0.256 0.000 1.090 629 K HN 0.244 nan 8.250 nan 0.000 0.450 630 I N 3.327 123.813 120.570 -0.140 0.000 2.307 630 I HA 0.083 4.258 4.170 0.010 0.000 0.289 630 I C 0.194 176.228 176.117 -0.138 0.000 1.021 630 I CA -0.372 60.861 61.300 -0.112 0.000 1.224 630 I CB 1.330 39.245 38.000 -0.143 0.000 1.376 630 I HN 0.616 nan 8.210 nan 0.000 0.470 631 S N 5.244 120.891 115.700 -0.089 0.000 2.616 631 S HA 0.349 4.825 4.470 0.010 0.000 0.277 631 S C 1.031 175.599 174.600 -0.053 0.000 1.234 631 S CA -0.879 57.281 58.200 -0.067 0.000 1.028 631 S CB 1.807 64.990 63.200 -0.028 0.000 0.988 631 S HN 0.584 nan 8.310 nan 0.000 0.522 632 K N 1.342 121.728 120.400 -0.022 0.000 2.137 632 K HA -0.226 4.100 4.320 0.010 0.000 0.216 632 K C 2.278 178.902 176.600 0.040 0.000 1.052 632 K CA 2.224 58.518 56.287 0.012 0.000 0.939 632 K CB -0.790 31.724 32.500 0.024 0.000 0.724 632 K HN 0.626 nan 8.250 nan 0.000 0.465 633 S N 0.971 116.694 115.700 0.039 0.000 2.345 633 S HA -0.083 4.393 4.470 0.010 0.000 0.220 633 S C 2.065 176.689 174.600 0.040 0.000 1.031 633 S CA 1.090 59.347 58.200 0.096 0.000 0.996 633 S CB -0.235 63.042 63.200 0.128 0.000 0.882 633 S HN 0.212 nan 8.310 nan 0.000 0.445 634 I N 2.072 122.547 120.570 -0.157 0.000 2.151 634 I HA -0.275 3.901 4.170 0.010 0.000 0.243 634 I C 2.460 178.458 176.117 -0.198 0.000 1.080 634 I CA 1.462 62.486 61.300 -0.460 0.000 1.339 634 I CB -0.584 37.212 38.000 -0.339 0.000 1.039 634 I HN 0.295 nan 8.210 nan 0.000 0.409 635 N N 0.428 119.041 118.700 -0.146 0.000 2.104 635 N HA -0.290 4.456 4.740 0.010 0.000 0.190 635 N C 1.900 177.337 175.510 -0.121 0.000 1.024 635 N CA 1.668 54.606 53.050 -0.187 0.000 0.853 635 N CB -0.343 38.023 38.487 -0.201 0.000 1.008 635 N HN 0.420 nan 8.380 nan 0.000 0.424 636 Y N 0.939 121.185 120.300 -0.090 0.000 2.133 636 Y HA -0.119 4.437 4.550 0.010 0.000 0.287 636 Y C 1.724 177.669 175.900 0.075 0.000 1.134 636 Y CA 1.906 60.009 58.100 0.005 0.000 1.133 636 Y CB -0.427 38.067 38.460 0.056 0.000 0.987 636 Y HN 0.096 nan 8.280 nan 0.000 0.502 637 D N 0.404 120.907 120.400 0.171 0.000 2.144 637 D HA -0.190 4.456 4.640 0.010 0.000 0.199 637 D C 2.176 178.435 176.300 -0.069 0.000 0.984 637 D CA 1.404 55.509 54.000 0.175 0.000 0.834 637 D CB -0.639 40.463 40.800 0.503 0.000 0.955 637 D HN 0.401 nan 8.370 nan 0.000 0.465 638 L N 0.912 121.950 121.223 -0.308 0.000 1.970 638 L HA -0.157 4.189 4.340 0.010 0.000 0.212 638 L C 2.189 178.652 176.870 -0.679 0.000 1.071 638 L CA 1.592 55.837 54.840 -0.991 0.000 0.751 638 L CB -0.725 40.832 42.059 -0.836 0.000 0.889 638 L HN 0.000 nan 8.230 nan 0.000 0.432 639 L N -1.221 119.752 121.223 -0.417 0.000 2.275 639 L HA -0.146 4.200 4.340 0.010 0.000 0.215 639 L C 2.475 179.379 176.870 0.057 0.000 1.119 639 L CA 0.948 55.665 54.840 -0.205 0.000 0.790 639 L CB -0.608 41.312 42.059 -0.232 0.000 0.919 639 L HN 0.274 nan 8.230 nan 0.000 0.443 640 S N -0.580 115.078 115.700 -0.070 0.000 2.355 640 S HA -0.163 4.313 4.470 0.010 0.000 0.222 640 S C 2.029 176.523 174.600 -0.177 0.000 1.031 640 S CA 1.848 59.926 58.200 -0.203 0.000 0.993 640 S CB -0.163 62.856 63.200 -0.301 0.000 0.859 640 S HN 0.450 nan 8.310 nan 0.000 0.453 641 T N 1.141 115.580 114.554 -0.192 0.000 2.720 641 T HA -0.149 4.207 4.350 0.010 0.000 0.268 641 T C 1.997 176.617 174.700 -0.133 0.000 1.037 641 T CA 1.396 63.412 62.100 -0.140 0.000 1.144 641 T CB -0.673 68.069 68.868 -0.210 0.000 0.864 641 T HN 0.441 nan 8.240 nan 0.000 0.444 642 C N 1.429 120.611 119.300 -0.195 0.000 2.425 642 C HA -0.084 4.382 4.460 0.010 0.000 0.277 642 C C 2.694 177.664 174.990 -0.033 0.000 1.280 642 C CA 0.547 59.490 59.018 -0.124 0.000 1.744 642 C CB -0.999 26.655 27.740 -0.143 0.000 1.989 642 C HN 0.588 nan 8.230 nan 0.000 0.491 643 D N 0.328 120.722 120.400 -0.011 0.000 2.097 643 D HA -0.117 4.529 4.640 0.010 0.000 0.195 643 D C 2.436 178.800 176.300 0.106 0.000 0.989 643 D CA 1.312 55.334 54.000 0.035 0.000 0.827 643 D CB -0.232 40.460 40.800 -0.180 0.000 0.966 643 D HN 0.425 nan 8.370 nan 0.000 0.456 644 R N -0.393 120.110 120.500 0.005 0.000 2.075 644 R HA -0.014 4.332 4.340 0.010 0.000 0.232 644 R C 2.652 178.983 176.300 0.053 0.000 1.126 644 R CA 0.627 56.749 56.100 0.036 0.000 0.963 644 R CB -0.321 29.978 30.300 -0.001 0.000 0.858 644 R HN 0.263 nan 8.270 nan 0.000 0.435 645 L N 0.075 121.302 121.223 0.006 0.000 1.989 645 L HA -0.202 4.143 4.340 0.010 0.000 0.211 645 L C 2.347 179.207 176.870 -0.017 0.000 1.071 645 L CA 1.581 56.415 54.840 -0.009 0.000 0.749 645 L CB -0.736 41.269 42.059 -0.091 0.000 0.890 645 L HN 0.221 nan 8.230 nan 0.000 0.431 646 T N -1.924 112.593 114.554 -0.061 0.000 2.802 646 T HA -0.266 4.090 4.350 0.010 0.000 0.269 646 T C 1.139 175.644 174.700 -0.324 0.000 1.062 646 T CA 1.684 63.671 62.100 -0.189 0.000 1.133 646 T CB -0.395 68.312 68.868 -0.268 0.000 0.852 646 T HN 0.455 nan 8.240 nan 0.000 0.485 647 H N -0.188 118.878 119.070 -0.008 0.000 2.542 647 H HA 0.483 5.045 4.556 0.010 0.000 0.283 647 H C 0.603 175.918 175.328 -0.022 0.000 1.059 647 H CA -0.303 55.736 56.048 -0.015 0.000 1.162 647 H CB -0.047 29.697 29.762 -0.029 0.000 1.539 647 H HN 0.082 nan 8.280 nan 0.000 0.543 648 L N 0.847 122.095 121.223 0.041 0.000 3.865 648 L HA -0.216 4.130 4.340 0.010 0.000 0.408 648 L C -0.505 176.378 176.870 0.022 0.000 1.209 648 L CA 0.276 55.122 54.840 0.010 0.000 0.940 648 L CB -1.162 40.882 42.059 -0.025 0.000 1.971 648 L HN 0.382 nan 8.230 nan 0.000 0.899 649 D N 0.600 121.026 120.400 0.043 0.000 2.441 649 D HA 0.169 4.815 4.640 0.010 0.000 0.221 649 D C 0.739 177.056 176.300 0.029 0.000 1.156 649 D CA -0.152 53.866 54.000 0.029 0.000 0.896 649 D CB 0.864 41.680 40.800 0.026 0.000 1.028 649 D HN 0.122 nan 8.370 nan 0.000 0.509 650 D N 1.408 121.821 120.400 0.022 0.000 2.319 650 D HA -0.091 4.555 4.640 0.010 0.000 0.230 650 D C 1.769 178.090 176.300 0.034 0.000 1.094 650 D CA 0.281 54.301 54.000 0.033 0.000 0.856 650 D CB 0.166 40.982 40.800 0.026 0.000 0.915 650 D HN 0.405 nan 8.370 nan 0.000 0.517 651 S N -0.014 115.701 115.700 0.025 0.000 2.420 651 S HA -0.194 4.282 4.470 0.010 0.000 0.237 651 S C 1.396 176.017 174.600 0.036 0.000 1.023 651 S CA 0.911 59.125 58.200 0.023 0.000 0.991 651 S CB -0.185 63.022 63.200 0.012 0.000 0.792 651 S HN 0.211 nan 8.310 nan 0.000 0.488 652 K N 0.661 121.092 120.400 0.051 0.000 2.498 652 K HA 0.356 4.682 4.320 0.010 0.000 0.207 652 K C 0.921 177.572 176.600 0.086 0.000 1.033 652 K CA 0.201 56.528 56.287 0.067 0.000 1.138 652 K CB 0.125 32.672 32.500 0.078 0.000 0.860 652 K HN 0.440 nan 8.250 nan 0.000 0.490 653 G N 2.204 111.051 108.800 0.079 0.000 2.296 653 G HA2 -0.323 3.643 3.960 0.010 0.000 0.282 653 G HA3 -0.323 3.643 3.960 0.010 0.000 0.282 653 G C 0.473 175.457 174.900 0.140 0.000 1.014 653 G CA 0.829 45.985 45.100 0.094 0.000 0.812 653 G HN 0.510 nan 8.290 nan 0.000 0.508 654 E N -1.362 118.931 120.200 0.155 0.000 2.190 654 E HA 0.163 4.519 4.350 0.010 0.000 0.191 654 E C 2.463 179.182 176.600 0.197 0.000 0.978 654 E CA 0.609 57.152 56.400 0.239 0.000 0.839 654 E CB 0.042 29.885 29.700 0.239 0.000 0.787 654 E HN 0.441 nan 8.360 nan 0.000 0.473 655 L N 0.685 121.983 121.223 0.125 0.000 2.056 655 L HA -0.113 4.233 4.340 0.010 0.000 0.207 655 L C 2.231 179.155 176.870 0.091 0.000 1.078 655 L CA 1.672 56.574 54.840 0.103 0.000 0.749 655 L CB -0.422 41.670 42.059 0.056 0.000 0.901 655 L HN 0.021 nan 8.230 nan 0.000 0.433 656 T N -1.618 112.989 114.554 0.088 0.000 2.746 656 T HA -0.186 4.170 4.350 0.010 0.000 0.267 656 T C 2.062 176.829 174.700 0.112 0.000 1.039 656 T CA 1.546 63.693 62.100 0.078 0.000 1.142 656 T CB -0.255 68.657 68.868 0.073 0.000 0.866 656 T HN 0.453 nan 8.240 nan 0.000 0.444 657 S N -0.082 115.724 115.700 0.176 0.000 2.442 657 S HA -0.052 4.424 4.470 0.010 0.000 0.236 657 S C 1.512 176.293 174.600 0.301 0.000 1.007 657 S CA 0.780 59.136 58.200 0.259 0.000 0.965 657 S CB -0.330 63.084 63.200 0.357 0.000 0.773 657 S HN 0.545 nan 8.310 nan 0.000 0.504 658 F N 0.719 120.646 119.950 -0.039 0.000 2.602 658 F HA 0.468 5.000 4.527 0.010 0.000 0.284 658 F C 1.064 176.771 175.800 -0.155 0.000 1.111 658 F CA 0.266 58.076 58.000 -0.316 0.000 1.405 658 F CB 0.185 38.627 39.000 -0.930 0.000 1.121 658 F HN 0.129 nan 8.300 nan 0.000 0.603 659 L N 0.398 121.446 121.223 -0.291 0.000 2.728 659 L HA 0.433 4.779 4.340 0.010 0.000 0.238 659 L C 0.825 177.641 176.870 -0.090 0.000 1.143 659 L CA 0.102 54.766 54.840 -0.293 0.000 0.937 659 L CB -0.563 41.380 42.059 -0.193 0.000 1.225 659 L HN 0.232 nan 8.230 nan 0.000 0.507 660 G N 0.403 109.189 108.800 -0.023 0.000 2.901 660 G HA2 -0.214 3.752 3.960 0.010 0.000 0.654 660 G HA3 -0.214 3.752 3.960 0.010 0.000 0.654 660 G C 0.831 175.761 174.900 0.049 0.000 1.550 660 G CA -0.148 44.973 45.100 0.034 0.000 0.978 660 G HN 0.233 nan 8.290 nan 0.000 0.566 661 A N 0.071 122.929 122.820 0.063 0.000 1.859 661 A HA -0.089 4.237 4.320 0.010 0.000 0.217 661 A C 2.212 179.843 177.584 0.079 0.000 1.198 661 A CA 2.549 54.624 52.037 0.064 0.000 0.629 661 A CB -0.697 18.342 19.000 0.064 0.000 0.830 661 A HN 1.121 nan 8.150 nan 0.000 0.446 662 E N -0.533 119.734 120.200 0.111 0.000 2.070 662 E HA -0.210 4.146 4.350 0.010 0.000 0.197 662 E C 1.964 178.669 176.600 0.175 0.000 1.004 662 E CA 1.644 58.143 56.400 0.165 0.000 0.805 662 E CB -0.216 29.620 29.700 0.227 0.000 0.744 662 E HN 0.691 nan 8.360 nan 0.000 0.451 663 I N 0.434 121.103 120.570 0.166 0.000 2.233 663 I HA -0.201 3.975 4.170 0.010 0.000 0.243 663 I C 2.626 178.756 176.117 0.022 0.000 1.093 663 I CA 0.734 62.123 61.300 0.148 0.000 1.380 663 I CB -0.419 37.687 38.000 0.177 0.000 1.067 663 I HN 0.147 nan 8.210 nan 0.000 0.413 664 A N 0.898 123.717 122.820 -0.001 0.000 1.881 664 A HA -0.290 4.036 4.320 0.010 0.000 0.219 664 A C 2.198 179.749 177.584 -0.055 0.000 1.215 664 A CA 2.052 54.066 52.037 -0.039 0.000 0.648 664 A CB -0.678 18.320 19.000 -0.004 0.000 0.832 664 A HN 0.374 nan 8.150 nan 0.000 0.455 665 E N -1.287 118.904 120.200 -0.016 0.000 2.097 665 E HA -0.227 4.129 4.350 0.010 0.000 0.196 665 E C 1.815 178.354 176.600 -0.101 0.000 1.000 665 E CA 1.721 58.100 56.400 -0.035 0.000 0.804 665 E CB -0.710 28.996 29.700 0.011 0.000 0.740 665 E HN 0.839 nan 8.360 nan 0.000 0.454 666 Y N 1.444 121.620 120.300 -0.206 0.000 2.145 666 Y HA -0.227 4.329 4.550 0.010 0.000 0.286 666 Y C 2.273 177.983 175.900 -0.316 0.000 1.145 666 Y CA 2.030 59.926 58.100 -0.340 0.000 1.148 666 Y CB -0.255 37.792 38.460 -0.689 0.000 0.981 666 Y HN -0.032 nan 8.280 nan 0.000 0.507 667 V N -1.588 118.033 119.914 -0.489 0.000 2.719 667 V HA -0.074 4.052 4.120 0.010 0.000 0.252 667 V C 2.015 177.889 176.094 -0.366 0.000 1.065 667 V CA 1.639 63.617 62.300 -0.537 0.000 1.086 667 V CB -0.572 30.915 31.823 -0.561 0.000 0.700 667 V HN 0.294 nan 8.190 nan 0.000 0.467 668 K N 0.609 120.849 120.400 -0.267 0.000 2.097 668 K HA -0.038 4.288 4.320 0.010 0.000 0.205 668 K C 1.960 178.447 176.600 -0.189 0.000 1.050 668 K CA 1.575 57.757 56.287 -0.174 0.000 0.938 668 K CB -0.111 32.320 32.500 -0.114 0.000 0.718 668 K HN 0.437 nan 8.250 nan 0.000 0.442 669 K N 0.248 120.496 120.400 -0.255 0.000 2.374 669 K HA 0.106 4.432 4.320 0.010 0.000 0.196 669 K C -0.439 175.975 176.600 -0.309 0.000 1.023 669 K CA 0.040 56.187 56.287 -0.234 0.000 1.103 669 K CB 0.461 32.846 32.500 -0.192 0.000 0.848 669 K HN 0.082 nan 8.250 nan 0.000 0.528 670 N N 1.458 119.899 118.700 -0.432 0.000 2.571 670 N HA 0.120 4.866 4.740 0.010 0.000 0.286 670 N C -1.381 173.946 175.510 -0.305 0.000 1.138 670 N CA -0.424 52.363 53.050 -0.438 0.000 0.859 670 N CB 1.736 39.757 38.487 -0.778 0.000 1.414 670 N HN -0.087 nan 8.380 nan 0.000 0.529 671 K N 1.606 121.912 120.400 -0.156 0.000 2.118 671 K HA 0.422 4.748 4.320 0.010 0.000 0.264 671 K C -2.098 174.490 176.600 -0.019 0.000 1.000 671 K CA -1.386 54.857 56.287 -0.074 0.000 0.929 671 K CB 0.811 33.282 32.500 -0.048 0.000 1.021 671 K HN 0.282 nan 8.250 nan 0.000 0.463 672 P HA -0.083 nan 4.420 nan 0.000 0.268 672 P C 0.198 177.537 177.300 0.065 0.000 1.205 672 P CA 0.111 63.262 63.100 0.085 0.000 0.771 672 P CB 0.760 32.525 31.700 0.109 0.000 0.858 673 S N 0.000 115.747 115.700 0.079 0.000 2.498 673 S HA 0.000 4.476 4.470 0.010 0.000 0.327 673 S CA 0.000 58.243 58.200 0.072 0.000 1.107 673 S CB 0.000 63.262 63.200 0.103 0.000 0.593 673 S HN 0.000 nan 8.310 nan 0.000 0.517