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 3hfq_1_A DATA FIRST_RESID 2 DATA SEQUENCE QERILFGTYT KKTSQGIYQG TLDTTAKTLT NDGLLAATQN PTYLALSAKD DATA SEQUENCE CLYSVDKEDD EGGIAAWQID GQTAHKLNTV VAPGTPPAYV AVDEARQLVY DATA SEQUENCE SANYHKGTAE VXKIAADGAL TLTDTVQHSG HGPRPEQDGS HIHYTDLTPD DATA SEQUENCE NRLAVIDLGS DKVYVYNVSD AGQLSEQSVL TXEAGFGPRH LVFSPDGQYA DATA SEQUENCE FLAGELSSQI ASLKYDTQTG AFTQLGIVKT IPADYTAHNG AAAIRLSHDG DATA SEQUENCE HFLYVSNRGY NTLAVFAVTA DGHLTLIQQI STEGDFPRDF DLDPTEAFVV DATA SEQUENCE VVNQNTDNAT LYARDLTSGK LSLLQKDVTV PEGVCVRFLE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 2 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 3 E N 1.803 122.006 120.200 0.006 0.000 2.199 3 E HA 0.380 4.728 4.350 -0.003 0.000 0.265 3 E C -1.057 175.571 176.600 0.046 0.000 0.882 3 E CA -0.762 55.668 56.400 0.050 0.000 0.759 3 E CB 2.650 32.410 29.700 0.099 0.000 1.148 3 E HN 0.241 nan 8.360 nan 0.000 0.412 4 R N 3.582 124.094 120.500 0.020 0.000 2.438 4 R HA 0.394 4.733 4.340 -0.003 0.000 0.287 4 R C -0.708 175.517 176.300 -0.125 0.000 1.077 4 R CA 0.020 56.088 56.100 -0.054 0.000 1.034 4 R CB 0.471 30.735 30.300 -0.059 0.000 0.993 4 R HN 0.507 nan 8.270 nan 0.000 0.459 5 I N 5.183 125.564 120.570 -0.315 0.000 2.647 5 I HA 0.314 4.482 4.170 -0.003 0.000 0.295 5 I C -0.692 174.995 176.117 -0.717 0.000 1.078 5 I CA -0.909 59.996 61.300 -0.660 0.000 1.048 5 I CB 2.142 39.532 38.000 -1.016 0.000 1.239 5 I HN 0.418 nan 8.210 nan 0.000 0.421 6 L N 4.766 125.564 121.223 -0.708 0.000 2.334 6 L HA 0.567 4.905 4.340 -0.003 0.000 0.276 6 L C -1.313 175.167 176.870 -0.651 0.000 1.014 6 L CA -0.579 53.933 54.840 -0.546 0.000 0.815 6 L CB 1.574 43.436 42.059 -0.328 0.000 1.268 6 L HN 0.363 nan 8.230 nan 0.000 0.428 7 F N 0.501 120.385 119.950 -0.110 0.000 2.449 7 F HA 0.571 5.096 4.527 -0.004 0.000 0.342 7 F C 0.837 176.614 175.800 -0.040 0.000 1.127 7 F CA -0.714 57.243 58.000 -0.072 0.000 0.975 7 F CB 1.822 40.810 39.000 -0.020 0.000 1.146 7 F HN 0.389 nan 8.300 nan 0.000 0.444 8 G N 0.994 109.859 108.800 0.108 0.000 2.425 8 G HA2 0.616 4.574 3.960 -0.003 0.000 0.302 8 G HA3 0.616 4.574 3.960 -0.003 0.000 0.302 8 G C -0.557 174.402 174.900 0.098 0.000 1.159 8 G CA -0.292 44.834 45.100 0.045 0.000 0.865 8 G HN 0.738 nan 8.290 nan 0.000 0.515 9 T N -2.110 112.489 114.554 0.074 0.000 2.731 9 T HA 0.570 4.918 4.350 -0.003 0.000 0.300 9 T C -1.367 173.352 174.700 0.033 0.000 1.283 9 T CA -0.813 61.347 62.100 0.100 0.000 1.005 9 T CB 1.250 70.224 68.868 0.176 0.000 1.420 9 T HN 0.364 nan 8.240 nan 0.000 0.503 10 Y N 0.658 121.017 120.300 0.099 0.000 2.453 10 Y HA 0.577 5.124 4.550 -0.004 0.000 0.326 10 Y C 1.235 177.182 175.900 0.078 0.000 1.186 10 Y CA -0.224 57.928 58.100 0.087 0.000 1.200 10 Y CB 2.065 40.568 38.460 0.071 0.000 1.247 10 Y HN 0.928 nan 8.280 nan 0.000 0.482 11 T N -1.713 112.994 114.554 0.254 0.000 3.532 11 T HA 0.349 4.697 4.350 -0.003 0.000 0.241 11 T C 0.080 174.859 174.700 0.131 0.000 1.238 11 T CA -0.664 61.534 62.100 0.163 0.000 1.405 11 T CB -0.139 68.803 68.868 0.124 0.000 0.971 11 T HN 0.631 nan 8.240 nan 0.000 0.640 12 K N 0.421 120.893 120.400 0.121 0.000 2.354 12 K HA 0.293 4.611 4.320 -0.003 0.000 0.194 12 K C 1.440 178.058 176.600 0.030 0.000 1.038 12 K CA 0.124 56.448 56.287 0.062 0.000 1.052 12 K CB 0.603 33.116 32.500 0.021 0.000 0.861 12 K HN 0.310 nan 8.250 nan 0.000 0.535 13 K N -1.077 119.343 120.400 0.034 0.000 2.550 13 K HA 0.070 4.388 4.320 -0.003 0.000 0.225 13 K C 1.568 178.182 176.600 0.023 0.000 1.361 13 K CA 0.575 56.870 56.287 0.014 0.000 0.801 13 K CB 0.434 32.930 32.500 -0.007 0.000 1.698 13 K HN -0.141 nan 8.250 nan 0.000 0.411 14 T N -0.143 114.428 114.554 0.029 0.000 2.969 14 T HA 0.125 4.473 4.350 -0.003 0.000 0.258 14 T C 0.255 174.998 174.700 0.073 0.000 0.962 14 T CA -0.098 62.022 62.100 0.033 0.000 0.903 14 T CB 0.303 69.174 68.868 0.004 0.000 1.177 14 T HN 0.115 nan 8.240 nan 0.000 0.511 15 S N 1.030 116.790 115.700 0.100 0.000 2.562 15 S HA 0.184 4.652 4.470 -0.003 0.000 0.281 15 S C 0.807 175.521 174.600 0.189 0.000 1.333 15 S CA -0.036 58.286 58.200 0.204 0.000 1.052 15 S CB 0.811 64.141 63.200 0.217 0.000 0.884 15 S HN 0.551 nan 8.310 nan 0.000 0.506 16 Q N 2.349 122.278 119.800 0.216 0.000 2.247 16 Q HA 0.341 4.679 4.340 -0.003 0.000 0.211 16 Q C 0.860 176.822 176.000 -0.062 0.000 0.861 16 Q CA 0.155 55.984 55.803 0.044 0.000 0.949 16 Q CB 0.897 29.633 28.738 -0.003 0.000 1.115 16 Q HN 0.981 nan 8.270 nan 0.000 0.507 17 G N 0.879 109.650 108.800 -0.049 0.000 2.286 17 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.118 17 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.118 17 G C -1.338 173.460 174.900 -0.170 0.000 1.267 17 G CA -1.051 43.976 45.100 -0.120 0.000 1.171 17 G HN 0.077 nan 8.290 nan 0.000 0.465 18 I N 1.766 122.148 120.570 -0.313 0.000 2.342 18 I HA 0.503 4.672 4.170 -0.003 0.000 0.291 18 I C -0.412 175.485 176.117 -0.368 0.000 1.010 18 I CA -0.495 60.653 61.300 -0.253 0.000 1.308 18 I CB 0.827 38.618 38.000 -0.348 0.000 1.400 18 I HN 0.374 nan 8.210 nan 0.000 0.488 19 Y N 4.319 124.606 120.300 -0.022 0.000 2.568 19 Y HA 0.507 5.055 4.550 -0.003 0.000 0.327 19 Y C 0.144 176.068 175.900 0.041 0.000 1.163 19 Y CA -0.674 57.446 58.100 0.034 0.000 1.219 19 Y CB 1.350 39.874 38.460 0.107 0.000 1.308 19 Y HN 0.472 nan 8.280 nan 0.000 0.503 20 Q N 0.323 120.241 119.800 0.195 0.000 2.389 20 Q HA 0.832 5.170 4.340 -0.003 0.000 0.277 20 Q C -1.198 174.863 176.000 0.102 0.000 1.082 20 Q CA -1.100 54.716 55.803 0.023 0.000 0.810 20 Q CB 2.788 31.477 28.738 -0.083 0.000 1.374 20 Q HN 0.828 nan 8.270 nan 0.000 0.422 21 G N 0.501 109.298 108.800 -0.005 0.000 2.921 21 G HA2 0.740 4.698 3.960 -0.003 0.000 0.291 21 G HA3 0.740 4.698 3.960 -0.003 0.000 0.291 21 G C -1.357 173.521 174.900 -0.037 0.000 1.370 21 G CA -0.701 44.441 45.100 0.070 0.000 0.847 21 G HN 0.528 nan 8.290 nan 0.000 0.532 22 T N 0.254 114.804 114.554 -0.007 0.000 2.916 22 T HA 0.481 4.829 4.350 -0.003 0.000 0.298 22 T C -1.452 173.233 174.700 -0.025 0.000 1.031 22 T CA -0.340 61.743 62.100 -0.027 0.000 0.993 22 T CB 1.785 70.640 68.868 -0.022 0.000 1.045 22 T HN 0.589 nan 8.240 nan 0.000 0.454 23 L N 3.194 124.400 121.223 -0.029 0.000 2.280 23 L HA 0.553 4.891 4.340 -0.003 0.000 0.287 23 L C -0.636 176.155 176.870 -0.131 0.000 1.023 23 L CA -0.465 54.329 54.840 -0.076 0.000 0.819 23 L CB 0.939 42.991 42.059 -0.012 0.000 1.212 23 L HN 0.541 nan 8.230 nan 0.000 0.420 24 D N 2.963 123.270 120.400 -0.156 0.000 2.380 24 D HA 0.103 4.741 4.640 -0.003 0.000 0.230 24 D C 1.072 177.244 176.300 -0.212 0.000 1.154 24 D CA 0.296 54.219 54.000 -0.129 0.000 0.859 24 D CB 1.544 42.299 40.800 -0.076 0.000 1.045 24 D HN 0.794 nan 8.370 nan 0.000 0.495 25 T N 0.318 114.761 114.554 -0.185 0.000 2.962 25 T HA -0.119 4.229 4.350 -0.003 0.000 0.270 25 T C 1.501 176.257 174.700 0.094 0.000 1.088 25 T CA 1.189 63.219 62.100 -0.117 0.000 1.127 25 T CB 0.014 68.946 68.868 0.106 0.000 0.883 25 T HN 0.276 nan 8.240 nan 0.000 0.493 26 T N 1.571 116.148 114.554 0.040 0.000 2.953 26 T HA 0.416 4.764 4.350 -0.003 0.000 0.247 26 T C 2.472 177.199 174.700 0.046 0.000 1.029 26 T CA 0.588 62.724 62.100 0.061 0.000 1.144 26 T CB -0.576 68.315 68.868 0.038 0.000 0.870 26 T HN 0.511 nan 8.240 nan 0.000 0.446 27 A N 1.147 123.973 122.820 0.010 0.000 2.066 27 A HA 0.063 4.381 4.320 -0.003 0.000 0.218 27 A C 0.844 178.433 177.584 0.008 0.000 1.157 27 A CA 0.737 52.777 52.037 0.005 0.000 0.670 27 A CB -0.189 18.804 19.000 -0.011 0.000 0.804 27 A HN 0.337 nan 8.150 nan 0.000 0.453 28 K N 0.034 120.429 120.400 -0.008 0.000 3.200 28 K HA -0.117 4.202 4.320 -0.003 0.000 0.272 28 K C 0.001 176.577 176.600 -0.040 0.000 1.150 28 K CA 1.197 57.486 56.287 0.004 0.000 0.801 28 K CB -3.019 29.540 32.500 0.098 0.000 1.269 28 K HN 0.867 nan 8.250 nan 0.000 0.500 29 T N -2.333 112.169 114.554 -0.086 0.000 2.930 29 T HA 0.799 5.147 4.350 -0.003 0.000 0.290 29 T C -0.403 174.248 174.700 -0.082 0.000 1.052 29 T CA -1.143 60.917 62.100 -0.066 0.000 1.017 29 T CB 2.578 71.419 68.868 -0.045 0.000 1.137 29 T HN 0.171 nan 8.240 nan 0.000 0.511 30 L N 1.822 123.015 121.223 -0.049 0.000 2.438 30 L HA 0.759 5.098 4.340 -0.003 0.000 0.270 30 L C -0.300 176.564 176.870 -0.011 0.000 0.972 30 L CA -0.023 54.804 54.840 -0.022 0.000 0.831 30 L CB 2.079 44.137 42.059 -0.003 0.000 1.273 30 L HN 1.212 nan 8.230 nan 0.000 0.405 31 T N 0.895 115.457 114.554 0.012 0.000 2.916 31 T HA 0.469 4.818 4.350 -0.003 0.000 0.292 31 T C -0.681 174.056 174.700 0.061 0.000 1.064 31 T CA -0.771 61.336 62.100 0.011 0.000 1.011 31 T CB 1.456 70.325 68.868 0.002 0.000 1.152 31 T HN 0.708 nan 8.240 nan 0.000 0.510 32 N N 0.566 119.281 118.700 0.027 0.000 2.564 32 N HA 0.186 4.924 4.740 -0.003 0.000 0.248 32 N C -0.113 175.434 175.510 0.063 0.000 0.986 32 N CA -0.677 52.413 53.050 0.066 0.000 0.921 32 N CB 0.809 39.245 38.487 -0.085 0.000 1.136 32 N HN 0.512 nan 8.380 nan 0.000 0.509 33 D N 2.797 123.246 120.400 0.082 0.000 2.312 33 D HA 0.088 4.726 4.640 -0.003 0.000 0.211 33 D C 1.083 177.420 176.300 0.061 0.000 0.964 33 D CA 0.982 55.011 54.000 0.048 0.000 0.877 33 D CB 0.315 41.129 40.800 0.023 0.000 0.924 33 D HN 0.763 nan 8.370 nan 0.000 0.515 34 G N -0.051 108.826 108.800 0.127 0.000 2.361 34 G HA2 0.037 3.996 3.960 -0.003 0.000 0.331 34 G HA3 0.037 3.996 3.960 -0.003 0.000 0.331 34 G C -1.615 173.351 174.900 0.110 0.000 1.324 34 G CA -0.907 44.281 45.100 0.146 0.000 0.984 34 G HN 0.129 nan 8.290 nan 0.000 0.586 35 L N 0.270 121.451 121.223 -0.071 0.000 2.410 35 L HA 0.587 4.925 4.340 -0.003 0.000 0.273 35 L C 1.382 178.074 176.870 -0.297 0.000 1.144 35 L CA 0.010 54.590 54.840 -0.434 0.000 0.863 35 L CB 1.164 42.953 42.059 -0.451 0.000 1.140 35 L HN 0.858 nan 8.230 nan 0.000 0.463 36 L N 5.224 126.236 121.223 -0.352 0.000 2.286 36 L HA 0.557 4.896 4.340 -0.003 0.000 0.203 36 L C 0.444 177.076 176.870 -0.398 0.000 1.068 36 L CA 1.170 55.821 54.840 -0.316 0.000 0.811 36 L CB -0.037 41.836 42.059 -0.310 0.000 0.989 36 L HN 0.705 nan 8.230 nan 0.000 0.467 37 A N -0.273 122.247 122.820 -0.501 0.000 2.437 37 A HA 0.783 5.101 4.320 -0.003 0.000 0.293 37 A C -0.689 176.648 177.584 -0.411 0.000 1.038 37 A CA -0.086 51.599 52.037 -0.586 0.000 0.708 37 A CB 0.748 19.003 19.000 -1.242 0.000 1.251 37 A HN 0.287 nan 8.150 nan 0.000 0.409 38 A N 1.986 124.680 122.820 -0.210 0.000 2.396 38 A HA 0.701 5.019 4.320 -0.003 0.000 0.279 38 A C 0.336 177.940 177.584 0.034 0.000 1.165 38 A CA 0.610 52.591 52.037 -0.094 0.000 0.824 38 A CB -0.002 18.978 19.000 -0.034 0.000 1.100 38 A HN 1.676 nan 8.150 nan 0.000 0.516 39 T N 1.322 115.895 114.554 0.031 0.000 2.749 39 T HA 0.401 4.750 4.350 -0.003 0.000 0.310 39 T C -1.759 172.996 174.700 0.091 0.000 1.496 39 T CA -0.629 61.554 62.100 0.138 0.000 1.006 39 T CB 1.201 70.240 68.868 0.286 0.000 1.457 39 T HN 0.586 nan 8.240 nan 0.000 0.497 40 Q N 2.369 122.234 119.800 0.108 0.000 2.271 40 Q HA 0.396 4.734 4.340 -0.003 0.000 0.258 40 Q C -0.216 175.839 176.000 0.091 0.000 0.936 40 Q CA -0.336 55.522 55.803 0.092 0.000 0.909 40 Q CB 1.189 29.978 28.738 0.085 0.000 1.253 40 Q HN 0.787 nan 8.270 nan 0.000 0.440 41 N N 1.761 120.512 118.700 0.085 0.000 2.705 41 N HA -0.147 4.591 4.740 -0.003 0.000 0.255 41 N C -2.396 173.113 175.510 -0.002 0.000 1.008 41 N CA 0.398 53.474 53.050 0.043 0.000 0.742 41 N CB -0.648 37.885 38.487 0.076 0.000 0.906 41 N HN 0.405 nan 8.380 nan 0.000 0.541 42 P HA 0.084 nan 4.420 nan 0.000 0.225 42 P C 0.818 178.108 177.300 -0.016 0.000 1.813 42 P CA -0.063 63.053 63.100 0.028 0.000 1.013 42 P CB -0.372 31.345 31.700 0.027 0.000 1.961 43 T N -2.310 112.201 114.554 -0.073 0.000 3.051 43 T HA -0.066 4.282 4.350 -0.003 0.000 0.269 43 T C 0.200 174.972 174.700 0.120 0.000 1.127 43 T CA 0.861 62.898 62.100 -0.104 0.000 1.107 43 T CB -0.521 68.153 68.868 -0.324 0.000 0.898 43 T HN 0.163 nan 8.240 nan 0.000 0.517 44 Y N -0.350 119.948 120.300 -0.004 0.000 2.544 44 Y HA 0.618 5.167 4.550 -0.003 0.000 0.342 44 Y C -1.494 174.400 175.900 -0.010 0.000 1.062 44 Y CA -1.735 56.373 58.100 0.013 0.000 1.023 44 Y CB 1.683 40.159 38.460 0.027 0.000 1.308 44 Y HN 0.046 nan 8.280 nan 0.000 0.457 45 L N 3.629 124.689 121.223 -0.272 0.000 2.354 45 L HA 1.017 5.355 4.340 -0.003 0.000 0.264 45 L C -0.965 175.848 176.870 -0.095 0.000 1.008 45 L CA -1.196 53.568 54.840 -0.126 0.000 0.819 45 L CB 2.200 44.151 42.059 -0.179 0.000 1.339 45 L HN 0.693 nan 8.230 nan 0.000 0.420 46 A N 2.467 125.303 122.820 0.027 0.000 2.486 46 A HA 0.876 5.194 4.320 -0.003 0.000 0.300 46 A C -1.432 176.225 177.584 0.121 0.000 1.048 46 A CA -0.401 51.679 52.037 0.073 0.000 0.696 46 A CB 1.630 20.697 19.000 0.112 0.000 1.278 46 A HN 0.600 nan 8.150 nan 0.000 0.405 47 L N 1.618 122.897 121.223 0.093 0.000 2.354 47 L HA 0.685 5.023 4.340 -0.003 0.000 0.269 47 L C 0.663 177.609 176.870 0.126 0.000 1.005 47 L CA -0.598 54.289 54.840 0.078 0.000 0.819 47 L CB 2.418 44.487 42.059 0.017 0.000 1.311 47 L HN 0.914 nan 8.230 nan 0.000 0.423 48 S N 0.788 116.569 115.700 0.136 0.000 2.718 48 S HA 0.586 5.054 4.470 -0.003 0.000 0.300 48 S C 0.773 175.419 174.600 0.077 0.000 1.117 48 S CA -0.086 58.199 58.200 0.141 0.000 1.002 48 S CB 1.761 65.094 63.200 0.222 0.000 1.092 48 S HN 0.679 nan 8.310 nan 0.000 0.542 49 A N 0.282 123.141 122.820 0.066 0.000 2.121 49 A HA 0.253 4.572 4.320 -0.003 0.000 0.218 49 A C 1.963 179.570 177.584 0.038 0.000 1.154 49 A CA 1.313 53.377 52.037 0.045 0.000 0.679 49 A CB -1.318 17.707 19.000 0.041 0.000 0.795 49 A HN 1.199 nan 8.150 nan 0.000 0.458 50 K N -0.221 120.206 120.400 0.045 0.000 2.437 50 K HA 0.246 4.564 4.320 -0.003 0.000 0.198 50 K C 0.207 176.821 176.600 0.023 0.000 1.024 50 K CA 0.528 56.837 56.287 0.035 0.000 1.148 50 K CB -0.678 31.848 32.500 0.044 0.000 0.860 50 K HN 0.435 nan 8.250 nan 0.000 0.515 51 D N -0.938 119.472 120.400 0.016 0.000 2.870 51 D HA -0.126 4.512 4.640 -0.003 0.000 0.228 51 D C -0.526 175.753 176.300 -0.034 0.000 1.147 51 D CA 0.791 54.786 54.000 -0.007 0.000 0.757 51 D CB -2.383 38.413 40.800 -0.007 0.000 1.091 51 D HN 0.572 nan 8.370 nan 0.000 0.429 52 C N 0.600 119.870 119.300 -0.049 0.000 2.365 52 C HA 0.643 5.101 4.460 -0.003 0.000 0.351 52 C C 0.566 175.363 174.990 -0.322 0.000 1.240 52 C CA -0.858 58.053 59.018 -0.178 0.000 2.062 52 C CB 0.910 28.542 27.740 -0.180 0.000 2.387 52 C HN 0.379 nan 8.230 nan 0.000 0.537 53 L N 3.919 124.918 121.223 -0.374 0.000 2.322 53 L HA 0.610 4.948 4.340 -0.003 0.000 0.281 53 L C -1.383 175.249 176.870 -0.397 0.000 1.014 53 L CA -0.029 54.645 54.840 -0.277 0.000 0.815 53 L CB 0.630 42.606 42.059 -0.138 0.000 1.247 53 L HN 0.633 nan 8.230 nan 0.000 0.421 54 Y N 2.982 123.370 120.300 0.147 0.000 2.350 54 Y HA 0.689 5.237 4.550 -0.003 0.000 0.338 54 Y C 0.116 176.102 175.900 0.144 0.000 0.961 54 Y CA -0.565 57.621 58.100 0.145 0.000 1.100 54 Y CB 2.060 40.553 38.460 0.053 0.000 1.179 54 Y HN 0.670 nan 8.280 nan 0.000 0.454 55 S N 0.814 116.709 115.700 0.325 0.000 2.570 55 S HA 0.726 5.194 4.470 -0.003 0.000 0.286 55 S C -0.932 173.794 174.600 0.210 0.000 1.099 55 S CA -0.964 57.380 58.200 0.241 0.000 0.913 55 S CB 1.344 64.696 63.200 0.253 0.000 1.085 55 S HN 0.334 nan 8.310 nan 0.000 0.480 56 V N 2.086 122.097 119.914 0.162 0.000 2.788 56 V HA 0.277 4.395 4.120 -0.003 0.000 0.307 56 V C 0.079 176.252 176.094 0.132 0.000 1.069 56 V CA 0.647 63.027 62.300 0.134 0.000 1.173 56 V CB 0.686 32.577 31.823 0.114 0.000 0.925 56 V HN 1.038 nan 8.190 nan 0.000 0.492 57 D N 3.093 123.562 120.400 0.114 0.000 2.857 57 D HA 0.418 5.056 4.640 -0.003 0.000 0.227 57 D C -0.877 175.474 176.300 0.086 0.000 1.192 57 D CA -0.705 53.361 54.000 0.110 0.000 0.857 57 D CB 1.722 42.586 40.800 0.105 0.000 1.645 57 D HN 0.520 nan 8.370 nan 0.000 0.482 58 K N 2.493 122.944 120.400 0.085 0.000 2.413 58 K HA 0.394 4.713 4.320 -0.003 0.000 0.257 58 K C -1.146 175.491 176.600 0.062 0.000 0.946 58 K CA -0.588 55.743 56.287 0.074 0.000 0.823 58 K CB 1.089 33.637 32.500 0.081 0.000 1.109 58 K HN 0.289 nan 8.250 nan 0.000 0.427 59 E N 3.943 124.172 120.200 0.048 0.000 2.593 59 E HA 0.187 4.536 4.350 -0.003 0.000 0.232 59 E C 0.207 176.826 176.600 0.033 0.000 1.026 59 E CA 0.611 57.033 56.400 0.037 0.000 0.772 59 E CB 0.847 30.561 29.700 0.024 0.000 1.310 59 E HN 1.011 nan 8.360 nan 0.000 0.413 60 D N 2.817 123.238 120.400 0.035 0.000 3.935 60 D HA -0.263 4.376 4.640 -0.003 0.000 0.149 60 D C 0.458 176.776 176.300 0.031 0.000 0.932 60 D CA 1.515 55.533 54.000 0.030 0.000 1.083 60 D CB -1.415 39.399 40.800 0.023 0.000 0.549 60 D HN 0.486 nan 8.370 nan 0.000 0.577 61 D N 1.436 121.851 120.400 0.025 0.000 2.325 61 D HA 0.292 4.930 4.640 -0.003 0.000 0.234 61 D C 0.281 176.598 176.300 0.029 0.000 1.122 61 D CA 0.742 54.757 54.000 0.025 0.000 0.850 61 D CB 0.029 40.841 40.800 0.019 0.000 0.921 61 D HN 0.838 nan 8.370 nan 0.000 0.513 62 E N -0.687 119.532 120.200 0.032 0.000 2.277 62 E HA 0.689 5.037 4.350 -0.003 0.000 0.266 62 E C -0.399 176.227 176.600 0.044 0.000 0.901 62 E CA -1.175 55.246 56.400 0.034 0.000 0.782 62 E CB 2.220 31.936 29.700 0.026 0.000 1.228 62 E HN 0.196 nan 8.360 nan 0.000 0.424 63 G N -0.391 108.439 108.800 0.051 0.000 2.690 63 G HA2 0.715 4.673 3.960 -0.003 0.000 0.293 63 G HA3 0.715 4.673 3.960 -0.003 0.000 0.293 63 G C -0.619 174.317 174.900 0.059 0.000 1.399 63 G CA -0.014 45.123 45.100 0.063 0.000 0.890 63 G HN 0.679 nan 8.290 nan 0.000 0.485 64 G N -0.689 108.149 108.800 0.064 0.000 2.552 64 G HA2 0.430 4.388 3.960 -0.003 0.000 0.137 64 G HA3 0.430 4.388 3.960 -0.003 0.000 0.137 64 G C -1.754 173.186 174.900 0.068 0.000 1.135 64 G CA -0.461 44.673 45.100 0.058 0.000 1.047 64 G HN 0.747 nan 8.290 nan 0.000 0.501 65 I N 1.494 122.098 120.570 0.056 0.000 2.545 65 I HA 0.718 4.886 4.170 -0.003 0.000 0.292 65 I C 0.244 176.393 176.117 0.052 0.000 1.040 65 I CA -0.886 60.462 61.300 0.080 0.000 1.068 65 I CB 1.231 39.278 38.000 0.079 0.000 1.251 65 I HN 0.824 nan 8.210 nan 0.000 0.424 66 A N 4.449 127.312 122.820 0.072 0.000 2.337 66 A HA 0.901 5.219 4.320 -0.003 0.000 0.329 66 A C -0.371 177.132 177.584 -0.135 0.000 1.146 66 A CA -0.549 51.421 52.037 -0.111 0.000 0.800 66 A CB 1.389 20.303 19.000 -0.144 0.000 1.220 66 A HN 0.832 nan 8.150 nan 0.000 0.472 67 A N 1.398 124.015 122.820 -0.339 0.000 2.318 67 A HA 0.751 5.069 4.320 -0.003 0.000 0.324 67 A C -1.267 175.993 177.584 -0.540 0.000 1.170 67 A CA -0.372 51.510 52.037 -0.258 0.000 0.810 67 A CB 0.281 19.302 19.000 0.036 0.000 1.198 67 A HN 0.831 nan 8.150 nan 0.000 0.484 68 W N 0.130 121.277 121.300 -0.254 0.000 2.950 68 W HA 0.623 5.282 4.660 -0.002 0.000 0.340 68 W C -0.187 176.214 176.519 -0.196 0.000 1.139 68 W CA -0.568 56.673 57.345 -0.174 0.000 1.188 68 W CB 1.750 31.112 29.460 -0.164 0.000 1.426 68 W HN 0.626 nan 8.180 nan 0.000 0.531 69 Q N 2.211 122.100 119.800 0.147 0.000 2.325 69 Q HA 0.466 4.804 4.340 -0.003 0.000 0.262 69 Q C -0.981 175.062 176.000 0.071 0.000 0.968 69 Q CA -0.304 55.548 55.803 0.082 0.000 0.877 69 Q CB 0.792 29.599 28.738 0.115 0.000 1.253 69 Q HN 0.356 nan 8.270 nan 0.000 0.448 70 I N 3.366 123.937 120.570 0.002 0.000 2.441 70 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 70 I C -0.349 175.762 176.117 -0.011 0.000 1.049 70 I CA -0.145 61.124 61.300 -0.051 0.000 1.381 70 I CB 0.996 38.950 38.000 -0.077 0.000 1.409 70 I HN 0.717 nan 8.210 nan 0.000 0.523 71 D N 4.945 125.321 120.400 -0.039 0.000 2.358 71 D HA 0.509 5.147 4.640 -0.003 0.000 0.253 71 D C 0.445 176.734 176.300 -0.018 0.000 1.288 71 D CA 0.441 54.457 54.000 0.027 0.000 0.950 71 D CB 1.051 41.958 40.800 0.179 0.000 1.197 71 D HN 0.847 nan 8.370 nan 0.000 0.550 72 G N 3.565 112.354 108.800 -0.019 0.000 2.556 72 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.283 72 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.283 72 G C 0.409 175.274 174.900 -0.059 0.000 1.177 72 G CA -0.007 45.076 45.100 -0.028 0.000 0.978 72 G HN 0.493 nan 8.290 nan 0.000 0.554 73 Q N 2.076 121.839 119.800 -0.062 0.000 2.225 73 Q HA 0.242 4.580 4.340 -0.003 0.000 0.222 73 Q C 1.082 177.012 176.000 -0.117 0.000 0.887 73 Q CA 1.156 56.909 55.803 -0.082 0.000 0.958 73 Q CB -0.035 28.666 28.738 -0.061 0.000 1.058 73 Q HN 0.963 nan 8.270 nan 0.000 0.459 74 T N -3.488 110.976 114.554 -0.150 0.000 2.887 74 T HA 0.845 5.193 4.350 -0.003 0.000 0.292 74 T C -0.846 173.656 174.700 -0.330 0.000 1.087 74 T CA -0.963 60.998 62.100 -0.232 0.000 1.009 74 T CB 2.408 71.133 68.868 -0.237 0.000 1.203 74 T HN 0.039 nan 8.240 nan 0.000 0.518 75 A N 1.295 123.875 122.820 -0.400 0.000 2.393 75 A HA 0.712 5.030 4.320 -0.003 0.000 0.306 75 A C -1.060 176.350 177.584 -0.290 0.000 1.050 75 A CA -0.852 50.988 52.037 -0.328 0.000 0.724 75 A CB 1.004 19.814 19.000 -0.317 0.000 1.248 75 A HN 0.925 nan 8.150 nan 0.000 0.424 76 H N 1.605 120.775 119.070 0.167 0.000 2.505 76 H HA 0.285 4.839 4.556 -0.003 0.000 0.338 76 H C -0.397 175.060 175.328 0.214 0.000 1.057 76 H CA -0.511 55.636 56.048 0.165 0.000 1.202 76 H CB 1.763 31.566 29.762 0.069 0.000 1.466 76 H HN 0.756 nan 8.280 nan 0.000 0.499 77 K N 3.290 123.848 120.400 0.263 0.000 2.412 77 K HA 0.107 4.425 4.320 -0.003 0.000 0.281 77 K C 0.355 176.875 176.600 -0.133 0.000 1.027 77 K CA -0.141 56.057 56.287 -0.149 0.000 0.989 77 K CB 0.594 32.895 32.500 -0.331 0.000 0.935 77 K HN 0.534 nan 8.250 nan 0.000 0.475 78 L N 2.760 123.849 121.223 -0.223 0.000 2.265 78 L HA 0.113 4.451 4.340 -0.003 0.000 0.195 78 L C 0.719 177.498 176.870 -0.151 0.000 1.083 78 L CA 0.077 54.840 54.840 -0.128 0.000 0.798 78 L CB -0.107 41.901 42.059 -0.085 0.000 0.989 78 L HN 0.838 nan 8.230 nan 0.000 0.472 79 N N -0.896 117.676 118.700 -0.213 0.000 3.356 79 N HA 0.128 4.866 4.740 -0.003 0.000 0.246 79 N C -1.183 174.207 175.510 -0.200 0.000 1.480 79 N CA 0.026 52.974 53.050 -0.170 0.000 0.877 79 N CB 1.497 39.929 38.487 -0.093 0.000 1.431 79 N HN -0.055 nan 8.380 nan 0.000 0.500 80 T N -2.814 111.659 114.554 -0.136 0.000 2.903 80 T HA 0.694 5.043 4.350 -0.003 0.000 0.299 80 T C -1.338 173.329 174.700 -0.054 0.000 1.093 80 T CA -0.616 61.420 62.100 -0.106 0.000 1.002 80 T CB 1.332 70.135 68.868 -0.109 0.000 1.127 80 T HN 0.387 nan 8.240 nan 0.000 0.488 81 V N 2.660 122.556 119.914 -0.030 0.000 2.357 81 V HA 0.636 4.754 4.120 -0.003 0.000 0.281 81 V C 0.056 176.149 176.094 -0.001 0.000 1.015 81 V CA -0.572 61.718 62.300 -0.017 0.000 0.827 81 V CB 0.770 32.583 31.823 -0.016 0.000 1.018 81 V HN 1.059 nan 8.190 nan 0.000 0.432 82 V N 1.954 121.868 119.914 0.000 0.000 3.074 82 V HA 1.112 5.230 4.120 -0.003 0.000 0.314 82 V C -0.187 175.916 176.094 0.015 0.000 1.117 82 V CA -0.786 61.522 62.300 0.014 0.000 1.014 82 V CB 2.033 33.864 31.823 0.014 0.000 1.057 82 V HN 1.062 nan 8.190 nan 0.000 0.438 83 A N 1.786 124.620 122.820 0.025 0.000 2.594 83 A HA 0.943 5.262 4.320 -0.003 0.000 0.295 83 A C -3.186 174.416 177.584 0.031 0.000 1.071 83 A CA -1.721 50.330 52.037 0.024 0.000 0.685 83 A CB 1.771 20.786 19.000 0.025 0.000 1.285 83 A HN 0.774 nan 8.150 nan 0.000 0.405 84 P HA 0.383 nan 4.420 nan 0.000 0.262 84 P C 0.572 177.896 177.300 0.040 0.000 1.182 84 P CA 1.764 64.881 63.100 0.030 0.000 0.761 84 P CB 0.535 32.250 31.700 0.024 0.000 0.795 85 G N 2.002 110.828 108.800 0.042 0.000 2.331 85 G HA2 0.078 4.036 3.960 -0.003 0.000 0.402 85 G HA3 0.078 4.036 3.960 -0.003 0.000 0.402 85 G C -0.515 174.423 174.900 0.063 0.000 1.275 85 G CA -0.248 44.885 45.100 0.054 0.000 1.003 85 G HN 0.723 nan 8.290 nan 0.000 0.500 86 T N -0.268 114.337 114.554 0.086 0.000 2.860 86 T HA 0.635 4.983 4.350 -0.003 0.000 0.299 86 T C -2.321 172.463 174.700 0.140 0.000 1.045 86 T CA -0.765 61.402 62.100 0.111 0.000 1.071 86 T CB 1.464 70.433 68.868 0.169 0.000 0.985 86 T HN 0.431 nan 8.240 nan 0.000 0.537 87 P HA 0.337 nan 4.420 nan 0.000 0.276 87 P C -2.209 175.180 177.300 0.147 0.000 1.244 87 P CA -1.605 61.571 63.100 0.126 0.000 0.801 87 P CB -0.111 31.656 31.700 0.112 0.000 1.006 88 P HA 0.112 nan 4.420 nan 0.000 0.286 88 P C -0.463 176.898 177.300 0.102 0.000 1.293 88 P CA -0.010 63.159 63.100 0.115 0.000 0.770 88 P CB 0.622 32.386 31.700 0.107 0.000 1.206 89 A N -1.834 121.037 122.820 0.086 0.000 2.390 89 A HA 0.275 4.593 4.320 -0.003 0.000 0.225 89 A C -0.049 177.628 177.584 0.155 0.000 1.232 89 A CA 0.340 52.419 52.037 0.070 0.000 0.964 89 A CB -0.049 18.861 19.000 -0.150 0.000 1.064 89 A HN 0.549 nan 8.150 nan 0.000 0.525 90 Y N -1.696 118.581 120.300 -0.037 0.000 2.571 90 Y HA 0.566 5.114 4.550 -0.003 0.000 0.341 90 Y C -1.455 174.430 175.900 -0.025 0.000 1.076 90 Y CA -1.002 56.974 58.100 -0.206 0.000 1.029 90 Y CB 1.973 40.286 38.460 -0.246 0.000 1.308 90 Y HN 0.197 nan 8.280 nan 0.000 0.461 91 V N 4.008 123.677 119.914 -0.409 0.000 2.891 91 V HA 0.966 5.084 4.120 -0.003 0.000 0.304 91 V C -1.763 174.173 176.094 -0.263 0.000 1.171 91 V CA 0.144 62.362 62.300 -0.136 0.000 0.943 91 V CB 1.570 33.422 31.823 0.048 0.000 1.037 91 V HN 1.248 nan 8.190 nan 0.000 0.427 92 A N 4.813 127.596 122.820 -0.061 0.000 2.556 92 A HA 0.932 5.250 4.320 -0.003 0.000 0.294 92 A C -1.584 176.003 177.584 0.005 0.000 1.091 92 A CA -0.571 51.471 52.037 0.008 0.000 0.704 92 A CB 2.244 21.325 19.000 0.136 0.000 1.300 92 A HN 1.188 nan 8.150 nan 0.000 0.406 93 V N 1.476 121.400 119.914 0.018 0.000 2.513 93 V HA 0.431 4.549 4.120 -0.003 0.000 0.299 93 V C -0.867 175.219 176.094 -0.012 0.000 1.035 93 V CA -0.475 61.786 62.300 -0.065 0.000 0.889 93 V CB 1.830 33.656 31.823 0.005 0.000 0.988 93 V HN 0.878 nan 8.190 nan 0.000 0.440 94 D N 3.423 123.756 120.400 -0.112 0.000 2.454 94 D HA 0.224 4.862 4.640 -0.003 0.000 0.225 94 D C 0.912 177.193 176.300 -0.031 0.000 1.081 94 D CA -0.306 53.687 54.000 -0.012 0.000 0.864 94 D CB 1.394 42.169 40.800 -0.043 0.000 1.040 94 D HN 0.503 nan 8.370 nan 0.000 0.517 95 E N 2.484 122.692 120.200 0.013 0.000 2.031 95 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 95 E C 1.750 178.355 176.600 0.008 0.000 0.994 95 E CA 1.071 57.478 56.400 0.013 0.000 0.800 95 E CB -0.183 29.536 29.700 0.032 0.000 0.752 95 E HN 0.620 nan 8.360 nan 0.000 0.447 96 A N 1.535 124.366 122.820 0.018 0.000 1.883 96 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 96 A C 2.129 179.717 177.584 0.007 0.000 1.186 96 A CA 1.634 53.681 52.037 0.016 0.000 0.624 96 A CB -0.432 18.583 19.000 0.025 0.000 0.822 96 A HN 0.121 nan 8.150 nan 0.000 0.444 97 R N -1.565 118.937 120.500 0.003 0.000 2.276 97 R HA 0.061 4.399 4.340 -0.003 0.000 0.196 97 R C -0.232 176.039 176.300 -0.048 0.000 0.961 97 R CA 0.294 56.388 56.100 -0.011 0.000 1.024 97 R CB 0.166 30.471 30.300 0.009 0.000 0.940 97 R HN 0.443 nan 8.270 nan 0.000 0.480 98 Q N 0.347 120.109 119.800 -0.063 0.000 2.460 98 Q HA -0.166 4.172 4.340 -0.003 0.000 0.311 98 Q C -1.062 174.844 176.000 -0.157 0.000 1.396 98 Q CA 1.009 56.760 55.803 -0.087 0.000 0.838 98 Q CB -1.724 26.983 28.738 -0.051 0.000 1.140 98 Q HN 0.368 nan 8.270 nan 0.000 0.415 99 L N -1.198 119.873 121.223 -0.252 0.000 2.350 99 L HA 0.780 5.118 4.340 -0.003 0.000 0.260 99 L C 0.143 176.659 176.870 -0.591 0.000 1.015 99 L CA -1.210 53.389 54.840 -0.401 0.000 0.821 99 L CB 2.210 43.992 42.059 -0.462 0.000 1.370 99 L HN -0.125 nan 8.230 nan 0.000 0.416 100 V N 0.917 120.462 119.914 -0.616 0.000 2.540 100 V HA 0.462 4.580 4.120 -0.003 0.000 0.302 100 V C -1.222 174.576 176.094 -0.493 0.000 1.035 100 V CA -0.561 61.393 62.300 -0.577 0.000 0.873 100 V CB 1.821 33.308 31.823 -0.560 0.000 0.992 100 V HN 0.392 nan 8.190 nan 0.000 0.428 101 Y N 2.191 122.440 120.300 -0.086 0.000 2.446 101 Y HA 0.747 5.295 4.550 -0.003 0.000 0.338 101 Y C 0.555 176.449 175.900 -0.010 0.000 1.055 101 Y CA -0.801 57.275 58.100 -0.041 0.000 1.101 101 Y CB 2.187 40.636 38.460 -0.018 0.000 1.221 101 Y HN 0.671 nan 8.280 nan 0.000 0.460 102 S N 0.598 116.405 115.700 0.179 0.000 2.564 102 S HA 0.953 5.421 4.470 -0.003 0.000 0.274 102 S C -1.249 173.432 174.600 0.135 0.000 1.124 102 S CA -0.940 57.345 58.200 0.141 0.000 0.869 102 S CB 1.855 65.110 63.200 0.092 0.000 1.105 102 S HN 0.941 nan 8.310 nan 0.000 0.472 103 A N 1.879 124.788 122.820 0.149 0.000 2.331 103 A HA 0.753 5.071 4.320 -0.003 0.000 0.320 103 A C -0.655 176.985 177.584 0.093 0.000 1.138 103 A CA -0.741 51.361 52.037 0.108 0.000 0.790 103 A CB 0.891 19.958 19.000 0.112 0.000 1.206 103 A HN 0.783 nan 8.150 nan 0.000 0.470 104 N N 1.967 120.714 118.700 0.078 0.000 2.443 104 N HA 0.169 4.907 4.740 -0.003 0.000 0.269 104 N C 0.121 175.681 175.510 0.083 0.000 0.985 104 N CA -0.330 52.776 53.050 0.094 0.000 0.921 104 N CB 0.926 39.481 38.487 0.113 0.000 1.195 104 N HN 0.700 nan 8.380 nan 0.000 0.492 105 Y N 4.438 124.662 120.300 -0.126 0.000 2.070 105 Y HA -0.205 4.343 4.550 -0.003 0.000 0.279 105 Y C 2.035 177.878 175.900 -0.095 0.000 1.134 105 Y CA 1.910 59.871 58.100 -0.233 0.000 1.113 105 Y CB -0.054 38.072 38.460 -0.557 0.000 0.981 105 Y HN 0.665 nan 8.280 nan 0.000 0.487 106 H N -0.053 119.232 119.070 0.357 0.000 2.387 106 H HA -0.083 4.471 4.556 -0.003 0.000 0.299 106 H C 1.952 177.403 175.328 0.206 0.000 1.090 106 H CA 1.727 57.953 56.048 0.295 0.000 1.332 106 H CB -0.133 29.768 29.762 0.231 0.000 1.386 106 H HN 0.411 nan 8.280 nan 0.000 0.516 107 K N -0.139 120.414 120.400 0.255 0.000 2.305 107 K HA 0.057 4.375 4.320 -0.003 0.000 0.199 107 K C 1.013 177.687 176.600 0.124 0.000 1.047 107 K CA 0.518 56.906 56.287 0.167 0.000 0.976 107 K CB 0.506 33.088 32.500 0.137 0.000 0.765 107 K HN 0.367 nan 8.250 nan 0.000 0.474 108 G N 2.657 111.520 108.800 0.106 0.000 2.225 108 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.264 108 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.264 108 G C 0.033 175.020 174.900 0.144 0.000 1.060 108 G CA 0.575 45.718 45.100 0.071 0.000 0.833 108 G HN 0.400 nan 8.290 nan 0.000 0.498 109 T N -2.951 111.677 114.554 0.124 0.000 2.924 109 T HA 0.913 5.261 4.350 -0.003 0.000 0.291 109 T C -0.190 174.576 174.700 0.109 0.000 1.045 109 T CA 0.023 62.214 62.100 0.152 0.000 1.015 109 T CB 2.606 71.528 68.868 0.091 0.000 1.103 109 T HN 1.796 nan 8.240 nan 0.000 0.496 110 A N 1.388 124.275 122.820 0.112 0.000 2.330 110 A HA 0.731 5.049 4.320 -0.003 0.000 0.313 110 A C -0.381 177.214 177.584 0.018 0.000 1.124 110 A CA -0.786 51.283 52.037 0.052 0.000 0.774 110 A CB 0.958 19.970 19.000 0.019 0.000 1.198 110 A HN 0.853 nan 8.150 nan 0.000 0.465 111 E N 0.972 121.199 120.200 0.045 0.000 2.277 111 E HA 0.670 5.018 4.350 -0.003 0.000 0.266 111 E C -0.922 175.722 176.600 0.073 0.000 0.901 111 E CA -0.760 55.662 56.400 0.037 0.000 0.782 111 E CB 2.410 32.131 29.700 0.034 0.000 1.228 111 E HN 0.433 nan 8.360 nan 0.000 0.424 115 I N 2.503 122.999 120.570 -0.124 0.000 2.325 115 I HA 0.364 4.532 4.170 -0.003 0.000 0.291 115 I C 0.651 176.748 176.117 -0.033 0.000 1.019 115 I CA -0.569 60.683 61.300 -0.081 0.000 1.302 115 I CB 1.481 39.430 38.000 -0.084 0.000 1.401 115 I HN 0.836 nan 8.210 nan 0.000 0.485 116 A N 4.820 127.634 122.820 -0.009 0.000 2.280 116 A HA 0.590 4.908 4.320 -0.003 0.000 0.268 116 A C 1.457 179.046 177.584 0.009 0.000 1.111 116 A CA 0.273 52.308 52.037 -0.004 0.000 0.814 116 A CB 0.314 19.312 19.000 -0.003 0.000 1.093 116 A HN 0.889 nan 8.150 nan 0.000 0.498 117 A N -0.102 122.721 122.820 0.005 0.000 1.978 117 A HA -0.151 4.167 4.320 -0.003 0.000 0.220 117 A C 1.325 178.919 177.584 0.016 0.000 1.170 117 A CA 2.169 54.212 52.037 0.009 0.000 0.636 117 A CB -0.587 18.415 19.000 0.003 0.000 0.810 117 A HN 0.868 nan 8.150 nan 0.000 0.448 118 D N -2.963 117.447 120.400 0.016 0.000 2.340 118 D HA 0.313 4.951 4.640 -0.003 0.000 0.217 118 D C 1.115 177.437 176.300 0.037 0.000 1.081 118 D CA 0.930 54.941 54.000 0.019 0.000 0.842 118 D CB -0.294 40.509 40.800 0.006 0.000 0.934 118 D HN 0.746 nan 8.370 nan 0.000 0.511 119 G N -0.142 108.695 108.800 0.062 0.000 2.234 119 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.235 119 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.235 119 G C 0.615 175.611 174.900 0.160 0.000 0.997 119 G CA 0.127 45.304 45.100 0.129 0.000 0.623 119 G HN 0.799 nan 8.290 nan 0.000 0.514 120 A N 0.308 123.171 122.820 0.072 0.000 2.448 120 A HA 0.667 4.986 4.320 -0.003 0.000 0.239 120 A C 0.542 178.151 177.584 0.041 0.000 1.080 120 A CA 0.511 52.576 52.037 0.047 0.000 0.779 120 A CB 0.252 19.253 19.000 0.001 0.000 1.026 120 A HN 0.956 nan 8.150 nan 0.000 0.499 121 L N 0.355 121.590 121.223 0.019 0.000 2.322 121 L HA 0.660 4.998 4.340 -0.003 0.000 0.269 121 L C -0.196 176.653 176.870 -0.036 0.000 1.012 121 L CA -0.524 54.300 54.840 -0.026 0.000 0.815 121 L CB 2.345 44.380 42.059 -0.039 0.000 1.295 121 L HN 0.703 nan 8.230 nan 0.000 0.438 122 T N 2.007 116.530 114.554 -0.050 0.000 2.991 122 T HA 0.325 4.673 4.350 -0.003 0.000 0.303 122 T C -0.755 173.917 174.700 -0.047 0.000 1.015 122 T CA -0.486 61.589 62.100 -0.041 0.000 1.007 122 T CB 1.861 70.707 68.868 -0.036 0.000 1.034 122 T HN 0.269 nan 8.240 nan 0.000 0.446 123 L N 3.868 125.070 121.223 -0.036 0.000 2.453 123 L HA 0.398 4.737 4.340 -0.003 0.000 0.272 123 L C 1.334 178.186 176.870 -0.030 0.000 1.182 123 L CA 1.103 55.924 54.840 -0.032 0.000 0.858 123 L CB 0.636 42.683 42.059 -0.020 0.000 1.120 123 L HN 0.943 nan 8.230 nan 0.000 0.474 124 T N -0.640 113.896 114.554 -0.031 0.000 2.989 124 T HA 0.334 4.682 4.350 -0.003 0.000 0.250 124 T C 0.025 174.712 174.700 -0.021 0.000 0.981 124 T CA 0.117 62.201 62.100 -0.026 0.000 0.980 124 T CB 0.124 68.975 68.868 -0.030 0.000 1.133 124 T HN 0.540 nan 8.240 nan 0.000 0.489 125 D N 0.069 120.457 120.400 -0.021 0.000 2.736 125 D HA 0.506 5.144 4.640 -0.003 0.000 0.223 125 D C -1.789 174.494 176.300 -0.028 0.000 1.231 125 D CA -0.146 53.838 54.000 -0.027 0.000 0.818 125 D CB 2.337 43.118 40.800 -0.032 0.000 1.587 125 D HN 0.041 nan 8.370 nan 0.000 0.463 126 T N 1.610 116.141 114.554 -0.038 0.000 2.985 126 T HA 0.384 4.732 4.350 -0.003 0.000 0.315 126 T C -0.772 173.887 174.700 -0.069 0.000 1.001 126 T CA -0.469 61.611 62.100 -0.034 0.000 1.016 126 T CB 1.094 69.954 68.868 -0.013 0.000 0.993 126 T HN 0.160 nan 8.240 nan 0.000 0.454 127 V N 3.926 123.776 119.914 -0.106 0.000 2.406 127 V HA 0.411 4.529 4.120 -0.003 0.000 0.272 127 V C 0.180 176.157 176.094 -0.194 0.000 1.043 127 V CA -0.600 61.577 62.300 -0.206 0.000 0.915 127 V CB 1.362 32.969 31.823 -0.360 0.000 0.988 127 V HN 0.725 nan 8.190 nan 0.000 0.466 128 Q N 3.943 123.616 119.800 -0.212 0.000 2.257 128 Q HA 0.430 4.768 4.340 -0.003 0.000 0.255 128 Q C -0.896 174.947 176.000 -0.262 0.000 0.920 128 Q CA -0.023 55.704 55.803 -0.127 0.000 0.927 128 Q CB 0.937 29.642 28.738 -0.055 0.000 1.229 128 Q HN 0.819 nan 8.270 nan 0.000 0.433 129 H N 0.177 119.221 119.070 -0.043 0.000 2.676 129 H HA 0.811 5.365 4.556 -0.003 0.000 0.352 129 H C -0.617 174.712 175.328 0.002 0.000 1.193 129 H CA -0.366 55.659 56.048 -0.038 0.000 1.243 129 H CB 1.903 31.623 29.762 -0.070 0.000 1.751 129 H HN 0.755 nan 8.280 nan 0.000 0.567 130 S N -0.273 115.525 115.700 0.163 0.000 2.651 130 S HA 0.880 5.348 4.470 -0.003 0.000 0.279 130 S C -0.089 174.578 174.600 0.111 0.000 1.148 130 S CA -0.261 58.003 58.200 0.106 0.000 0.837 130 S CB 2.322 65.571 63.200 0.082 0.000 1.138 130 S HN 1.347 nan 8.310 nan 0.000 0.478 131 G N 0.408 109.265 108.800 0.096 0.000 2.353 131 G HA2 0.411 4.369 3.960 -0.003 0.000 0.424 131 G HA3 0.411 4.369 3.960 -0.003 0.000 0.424 131 G C -1.191 173.761 174.900 0.086 0.000 1.320 131 G CA -0.250 44.886 45.100 0.061 0.000 0.995 131 G HN 2.071 nan 8.290 nan 0.000 0.580 132 H N -1.598 117.460 119.070 -0.020 0.000 2.883 132 H HA 0.833 5.387 4.556 -0.003 0.000 0.277 132 H C 0.049 175.373 175.328 -0.007 0.000 1.451 132 H CA -0.348 55.679 56.048 -0.035 0.000 1.157 132 H CB 1.301 31.051 29.762 -0.021 0.000 1.851 132 H HN 1.953 nan 8.280 nan 0.000 0.566 133 G N -0.641 108.232 108.800 0.120 0.000 2.766 133 G HA2 0.471 4.429 3.960 -0.003 0.000 0.288 133 G HA3 0.471 4.429 3.960 -0.003 0.000 0.288 133 G C -2.234 172.749 174.900 0.138 0.000 1.408 133 G CA -1.286 43.853 45.100 0.066 0.000 0.852 133 G HN 0.402 nan 8.290 nan 0.000 0.487 134 P HA 0.012 nan 4.420 nan 0.000 0.220 134 P C 0.546 177.897 177.300 0.085 0.000 1.152 134 P CA 0.355 63.508 63.100 0.089 0.000 0.812 134 P CB 0.525 32.262 31.700 0.061 0.000 0.792 135 R N 0.343 120.894 120.500 0.086 0.000 2.582 135 R HA 0.172 4.511 4.340 -0.003 0.000 0.271 135 R C -1.422 174.942 176.300 0.107 0.000 1.078 135 R CA -1.578 54.574 56.100 0.087 0.000 1.127 135 R CB -0.288 30.061 30.300 0.082 0.000 1.038 135 R HN -0.034 nan 8.270 nan 0.000 0.500 136 P HA -0.176 nan 4.420 nan 0.000 0.217 136 P C 0.082 177.473 177.300 0.153 0.000 1.148 136 P CA 1.295 64.463 63.100 0.113 0.000 0.828 136 P CB 0.290 32.051 31.700 0.101 0.000 0.783 137 E N -0.922 119.381 120.200 0.173 0.000 2.427 137 E HA -0.085 4.264 4.350 -0.003 0.000 0.196 137 E C 0.847 177.634 176.600 0.312 0.000 1.028 137 E CA 0.613 57.155 56.400 0.237 0.000 0.864 137 E CB -0.508 29.329 29.700 0.229 0.000 0.813 137 E HN 0.442 nan 8.360 nan 0.000 0.514 138 Q N 1.197 121.131 119.800 0.224 0.000 2.735 138 Q HA 0.016 4.354 4.340 -0.003 0.000 0.380 138 Q C 0.004 176.081 176.000 0.129 0.000 1.060 138 Q CA -0.212 55.696 55.803 0.176 0.000 1.025 138 Q CB 0.437 29.251 28.738 0.128 0.000 1.350 138 Q HN 0.322 nan 8.270 nan 0.000 0.424 139 D N -0.743 119.750 120.400 0.155 0.000 2.312 139 D HA -0.042 4.596 4.640 -0.003 0.000 0.211 139 D C 0.811 177.114 176.300 0.005 0.000 0.964 139 D CA 0.667 54.722 54.000 0.092 0.000 0.877 139 D CB 0.430 41.311 40.800 0.135 0.000 0.924 139 D HN 0.311 nan 8.370 nan 0.000 0.515 140 G N -0.573 108.119 108.800 -0.179 0.000 2.619 140 G HA2 0.332 4.290 3.960 -0.003 0.000 0.305 140 G HA3 0.332 4.290 3.960 -0.003 0.000 0.305 140 G C -1.504 173.062 174.900 -0.555 0.000 1.330 140 G CA -0.412 44.544 45.100 -0.239 0.000 0.789 140 G HN 0.090 nan 8.290 nan 0.000 0.487 141 S N -0.888 114.620 115.700 -0.320 0.000 2.533 141 S HA 0.392 4.860 4.470 -0.003 0.000 0.282 141 S C -0.495 173.856 174.600 -0.414 0.000 1.304 141 S CA 0.019 58.058 58.200 -0.268 0.000 1.063 141 S CB -0.207 62.972 63.200 -0.035 0.000 0.881 141 S HN 0.515 nan 8.310 nan 0.000 0.493 142 H N 4.064 122.998 119.070 -0.227 0.000 2.917 142 H HA 0.342 4.896 4.556 -0.003 0.000 0.279 142 H C -0.668 174.490 175.328 -0.283 0.000 1.211 142 H CA -0.989 54.760 56.048 -0.499 0.000 1.534 142 H CB 0.554 29.701 29.762 -1.025 0.000 1.581 142 H HN 0.440 nan 8.280 nan 0.000 0.510 143 I N 2.676 123.201 120.570 -0.074 0.000 2.496 143 I HA -0.028 4.140 4.170 -0.003 0.000 0.285 143 I C 0.931 177.092 176.117 0.074 0.000 1.080 143 I CA 0.446 61.731 61.300 -0.025 0.000 1.404 143 I CB 0.676 38.628 38.000 -0.080 0.000 1.403 143 I HN 0.816 nan 8.210 nan 0.000 0.539 144 H N 6.000 125.130 119.070 0.101 0.000 3.233 144 H HA 0.208 4.762 4.556 -0.003 0.000 0.263 144 H C -1.347 174.033 175.328 0.085 0.000 1.168 144 H CA -0.012 56.144 56.048 0.180 0.000 1.159 144 H CB 0.847 30.758 29.762 0.249 0.000 1.593 144 H HN 0.583 nan 8.280 nan 0.000 0.580 145 Y N 0.731 120.969 120.300 -0.103 0.000 2.436 145 Y HA 0.358 4.906 4.550 -0.003 0.000 0.327 145 Y C -1.308 174.395 175.900 -0.328 0.000 1.138 145 Y CA -0.656 57.084 58.100 -0.600 0.000 1.042 145 Y CB 1.450 39.562 38.460 -0.580 0.000 1.302 145 Y HN 0.049 nan 8.280 nan 0.000 0.439 146 T N 2.578 116.731 114.554 -0.668 0.000 3.089 146 T HA 0.494 4.842 4.350 -0.003 0.000 0.340 146 T C -1.597 172.897 174.700 -0.343 0.000 1.008 146 T CA -0.591 61.342 62.100 -0.278 0.000 1.096 146 T CB 0.994 69.842 68.868 -0.032 0.000 1.024 146 T HN 0.556 nan 8.240 nan 0.000 0.477 147 D N 1.665 121.809 120.400 -0.427 0.000 2.583 147 D HA 0.461 5.100 4.640 -0.003 0.000 0.248 147 D C -0.280 176.008 176.300 -0.020 0.000 1.209 147 D CA -0.710 53.172 54.000 -0.196 0.000 0.848 147 D CB 2.340 42.963 40.800 -0.295 0.000 1.431 147 D HN 0.479 nan 8.370 nan 0.000 0.436 148 L N 1.132 122.376 121.223 0.036 0.000 2.439 148 L HA 0.236 4.574 4.340 -0.003 0.000 0.269 148 L C 1.260 178.106 176.870 -0.040 0.000 1.179 148 L CA -0.070 54.776 54.840 0.010 0.000 0.828 148 L CB 0.728 42.814 42.059 0.045 0.000 1.106 148 L HN 0.435 nan 8.230 nan 0.000 0.467 149 T N -1.087 113.351 114.554 -0.193 0.000 2.862 149 T HA 0.315 4.663 4.350 -0.003 0.000 0.276 149 T C -1.918 172.437 174.700 -0.576 0.000 0.974 149 T CA -1.851 59.855 62.100 -0.656 0.000 0.966 149 T CB 1.347 69.835 68.868 -0.633 0.000 1.072 149 T HN 0.319 nan 8.240 nan 0.000 0.538 150 P HA -0.077 nan 4.420 nan 0.000 0.217 150 P C 0.778 177.983 177.300 -0.158 0.000 1.148 150 P CA 1.127 64.006 63.100 -0.368 0.000 0.828 150 P CB -0.065 31.447 31.700 -0.313 0.000 0.783 151 D N -2.461 117.876 120.400 -0.104 0.000 2.427 151 D HA 0.014 4.652 4.640 -0.003 0.000 0.224 151 D C -0.073 176.211 176.300 -0.025 0.000 1.157 151 D CA -0.491 53.492 54.000 -0.030 0.000 0.828 151 D CB -1.200 39.608 40.800 0.014 0.000 0.974 151 D HN -0.011 nan 8.370 nan 0.000 0.498 152 N N 0.576 119.244 118.700 -0.053 0.000 2.741 152 N HA -0.171 4.567 4.740 -0.003 0.000 0.250 152 N C -0.276 175.235 175.510 0.002 0.000 1.115 152 N CA 0.544 53.584 53.050 -0.017 0.000 0.724 152 N CB -0.964 37.531 38.487 0.012 0.000 1.090 152 N HN 0.518 nan 8.380 nan 0.000 0.558 153 R N -0.015 120.479 120.500 -0.010 0.000 2.541 153 R HA 0.603 4.941 4.340 -0.003 0.000 0.254 153 R C 0.172 176.469 176.300 -0.005 0.000 1.130 153 R CA -0.728 55.387 56.100 0.024 0.000 1.152 153 R CB 0.746 31.083 30.300 0.061 0.000 1.222 153 R HN 0.061 nan 8.270 nan 0.000 0.579 154 L N 0.692 121.929 121.223 0.023 0.000 2.325 154 L HA 0.466 4.804 4.340 -0.003 0.000 0.281 154 L C -1.001 175.951 176.870 0.136 0.000 1.004 154 L CA -0.128 54.692 54.840 -0.033 0.000 0.823 154 L CB 1.586 43.509 42.059 -0.226 0.000 1.236 154 L HN 0.729 nan 8.230 nan 0.000 0.415 155 A N 5.181 128.109 122.820 0.180 0.000 2.320 155 A HA 0.683 5.001 4.320 -0.003 0.000 0.287 155 A C -0.893 176.875 177.584 0.307 0.000 1.181 155 A CA -0.400 51.826 52.037 0.314 0.000 0.831 155 A CB 0.568 19.827 19.000 0.432 0.000 1.102 155 A HN 0.510 nan 8.150 nan 0.000 0.513 156 V N 4.844 124.959 119.914 0.336 0.000 2.444 156 V HA 0.337 4.455 4.120 -0.003 0.000 0.294 156 V C -0.320 175.938 176.094 0.273 0.000 1.022 156 V CA -0.168 62.305 62.300 0.287 0.000 0.850 156 V CB 1.329 33.356 31.823 0.340 0.000 0.992 156 V HN 0.764 nan 8.190 nan 0.000 0.426 157 I N 3.840 124.527 120.570 0.196 0.000 2.336 157 I HA 0.404 4.572 4.170 -0.003 0.000 0.292 157 I C -0.404 175.781 176.117 0.113 0.000 0.991 157 I CA -0.231 61.148 61.300 0.130 0.000 1.227 157 I CB 1.543 39.578 38.000 0.059 0.000 1.366 157 I HN 0.504 nan 8.210 nan 0.000 0.466 158 D N 6.712 127.177 120.400 0.110 0.000 2.454 158 D HA 0.152 4.790 4.640 -0.003 0.000 0.225 158 D C 0.574 176.917 176.300 0.073 0.000 1.081 158 D CA -0.309 53.733 54.000 0.070 0.000 0.864 158 D CB 1.576 42.447 40.800 0.119 0.000 1.040 158 D HN 0.538 nan 8.370 nan 0.000 0.517 159 L N 3.527 124.809 121.223 0.099 0.000 2.141 159 L HA 0.067 4.405 4.340 -0.003 0.000 0.209 159 L C 1.939 178.868 176.870 0.099 0.000 1.094 159 L CA 1.748 56.664 54.840 0.127 0.000 0.763 159 L CB -0.010 42.177 42.059 0.213 0.000 0.908 159 L HN 0.485 nan 8.230 nan 0.000 0.437 160 G N -1.060 107.760 108.800 0.034 0.000 2.422 160 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 160 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 160 G C 1.434 176.316 174.900 -0.031 0.000 1.140 160 G CA 0.777 45.846 45.100 -0.052 0.000 0.775 160 G HN 0.561 nan 8.290 nan 0.000 0.545 161 S N -0.659 115.030 115.700 -0.018 0.000 2.554 161 S HA 0.188 4.656 4.470 -0.003 0.000 0.226 161 S C 0.330 174.913 174.600 -0.029 0.000 0.980 161 S CA 0.467 58.650 58.200 -0.029 0.000 0.939 161 S CB 0.337 63.537 63.200 -0.001 0.000 0.832 161 S HN 0.228 nan 8.310 nan 0.000 0.486 162 D N 1.192 121.597 120.400 0.007 0.000 2.723 162 D HA -0.109 4.529 4.640 -0.003 0.000 0.236 162 D C -0.516 175.743 176.300 -0.069 0.000 1.138 162 D CA 1.067 55.072 54.000 0.008 0.000 0.676 162 D CB -1.100 39.704 40.800 0.007 0.000 1.069 162 D HN 0.601 nan 8.370 nan 0.000 0.430 163 K N -0.650 119.704 120.400 -0.076 0.000 2.426 163 K HA 0.659 4.977 4.320 -0.003 0.000 0.251 163 K C -0.487 176.014 176.600 -0.166 0.000 0.941 163 K CA -0.828 55.339 56.287 -0.200 0.000 0.808 163 K CB 2.921 35.207 32.500 -0.355 0.000 1.265 163 K HN -0.175 nan 8.250 nan 0.000 0.432 164 V N 3.245 123.020 119.914 -0.232 0.000 2.376 164 V HA 0.315 4.434 4.120 -0.003 0.000 0.287 164 V C -1.208 174.841 176.094 -0.074 0.000 1.015 164 V CA -0.865 61.372 62.300 -0.104 0.000 0.834 164 V CB 0.262 31.967 31.823 -0.198 0.000 1.001 164 V HN 0.593 nan 8.190 nan 0.000 0.428 165 Y N 3.075 123.404 120.300 0.049 0.000 2.335 165 Y HA 0.651 5.199 4.550 -0.003 0.000 0.323 165 Y C 0.272 176.198 175.900 0.042 0.000 1.224 165 Y CA -0.708 57.385 58.100 -0.013 0.000 1.241 165 Y CB 1.718 40.142 38.460 -0.061 0.000 1.235 165 Y HN 0.335 nan 8.280 nan 0.000 0.492 166 V N 3.197 123.164 119.914 0.089 0.000 2.483 166 V HA 0.362 4.480 4.120 -0.003 0.000 0.297 166 V C -1.244 174.817 176.094 -0.054 0.000 1.027 166 V CA -1.173 61.194 62.300 0.112 0.000 0.855 166 V CB 0.976 32.875 31.823 0.126 0.000 0.995 166 V HN 0.578 nan 8.190 nan 0.000 0.424 167 Y N 2.598 122.961 120.300 0.105 0.000 2.468 167 Y HA 0.508 5.056 4.550 -0.003 0.000 0.342 167 Y C 0.574 176.490 175.900 0.026 0.000 1.021 167 Y CA -0.867 57.269 58.100 0.060 0.000 1.079 167 Y CB 1.771 40.250 38.460 0.031 0.000 1.226 167 Y HN 0.515 nan 8.280 nan 0.000 0.460 168 N N 1.055 119.874 118.700 0.198 0.000 2.524 168 N HA 0.446 5.184 4.740 -0.003 0.000 0.283 168 N C -1.210 174.368 175.510 0.113 0.000 1.142 168 N CA -0.272 52.847 53.050 0.115 0.000 0.984 168 N CB 1.857 40.392 38.487 0.079 0.000 1.155 168 N HN 0.260 nan 8.380 nan 0.000 0.467 169 V N 0.769 120.733 119.914 0.084 0.000 2.495 169 V HA 0.368 4.486 4.120 -0.003 0.000 0.298 169 V C 0.460 176.597 176.094 0.071 0.000 1.031 169 V CA -0.876 61.476 62.300 0.087 0.000 0.871 169 V CB 1.494 33.392 31.823 0.124 0.000 0.988 169 V HN 0.784 nan 8.190 nan 0.000 0.432 170 S N 1.683 117.418 115.700 0.060 0.000 2.672 170 S HA 0.305 4.774 4.470 -0.003 0.000 0.276 170 S C 0.542 175.164 174.600 0.038 0.000 1.207 170 S CA -0.578 57.647 58.200 0.041 0.000 1.002 170 S CB 1.342 64.559 63.200 0.029 0.000 0.998 170 S HN 0.652 nan 8.310 nan 0.000 0.542 171 D N 1.419 121.833 120.400 0.024 0.000 2.144 171 D HA -0.027 4.611 4.640 -0.003 0.000 0.199 171 D C 2.016 178.319 176.300 0.005 0.000 0.984 171 D CA 1.688 55.697 54.000 0.015 0.000 0.834 171 D CB -0.723 40.082 40.800 0.009 0.000 0.955 171 D HN 0.734 nan 8.370 nan 0.000 0.465 172 A N -0.122 122.702 122.820 0.005 0.000 2.172 172 A HA 0.294 4.612 4.320 -0.003 0.000 0.216 172 A C 1.641 179.222 177.584 -0.006 0.000 1.154 172 A CA 1.350 53.386 52.037 -0.003 0.000 0.701 172 A CB -0.227 18.772 19.000 -0.001 0.000 0.789 172 A HN 0.300 nan 8.150 nan 0.000 0.465 173 G N -1.390 107.415 108.800 0.008 0.000 2.215 173 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.198 173 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.198 173 G C -0.401 174.511 174.900 0.021 0.000 1.047 173 G CA 0.075 45.183 45.100 0.012 0.000 0.747 173 G HN 0.577 nan 8.290 nan 0.000 0.495 174 Q N -0.895 118.919 119.800 0.024 0.000 2.387 174 Q HA 0.837 5.175 4.340 -0.003 0.000 0.273 174 Q C 0.278 176.282 176.000 0.007 0.000 1.089 174 Q CA -0.678 55.128 55.803 0.004 0.000 0.824 174 Q CB 2.154 30.891 28.738 -0.001 0.000 1.367 174 Q HN 0.342 nan 8.270 nan 0.000 0.443 175 L N 0.157 121.353 121.223 -0.045 0.000 2.334 175 L HA 0.811 5.149 4.340 -0.003 0.000 0.272 175 L C -0.367 176.536 176.870 0.055 0.000 1.020 175 L CA -0.843 53.964 54.840 -0.055 0.000 0.812 175 L CB 1.967 43.800 42.059 -0.377 0.000 1.264 175 L HN 0.473 nan 8.230 nan 0.000 0.439 176 S N 1.065 116.902 115.700 0.229 0.000 2.614 176 S HA 0.200 4.668 4.470 -0.003 0.000 0.275 176 S C -0.816 173.978 174.600 0.325 0.000 1.161 176 S CA -0.826 57.518 58.200 0.240 0.000 0.969 176 S CB 1.143 64.413 63.200 0.117 0.000 1.059 176 S HN 0.641 nan 8.310 nan 0.000 0.482 177 E N 3.552 123.897 120.200 0.243 0.000 2.442 177 E HA 0.017 4.365 4.350 -0.003 0.000 0.262 177 E C 0.109 176.685 176.600 -0.040 0.000 1.004 177 E CA 0.150 56.505 56.400 -0.075 0.000 0.928 177 E CB 0.937 30.578 29.700 -0.098 0.000 0.937 177 E HN 0.660 nan 8.360 nan 0.000 0.446 178 Q N 2.603 122.348 119.800 -0.091 0.000 2.532 178 Q HA 0.086 4.424 4.340 -0.003 0.000 0.247 178 Q C -0.240 175.726 176.000 -0.056 0.000 0.872 178 Q CA 1.008 56.785 55.803 -0.044 0.000 0.963 178 Q CB 0.595 29.322 28.738 -0.019 0.000 1.159 178 Q HN 0.707 nan 8.270 nan 0.000 0.598 179 S N -1.802 113.857 115.700 -0.068 0.000 2.611 179 S HA 0.676 5.144 4.470 -0.003 0.000 0.268 179 S C -1.705 172.854 174.600 -0.068 0.000 1.156 179 S CA -0.336 57.831 58.200 -0.055 0.000 0.817 179 S CB 1.457 64.632 63.200 -0.041 0.000 1.122 179 S HN 0.363 nan 8.310 nan 0.000 0.466 180 V N 1.532 121.386 119.914 -0.101 0.000 2.655 180 V HA 0.692 4.811 4.120 -0.003 0.000 0.301 180 V C -1.713 174.276 176.094 -0.176 0.000 1.082 180 V CA -0.655 61.505 62.300 -0.234 0.000 0.899 180 V CB 1.407 32.998 31.823 -0.386 0.000 1.014 180 V HN 1.107 nan 8.190 nan 0.000 0.429 181 L N 6.853 127.982 121.223 -0.156 0.000 2.275 181 L HA 0.787 5.125 4.340 -0.003 0.000 0.288 181 L C 0.354 177.096 176.870 -0.212 0.000 1.046 181 L CA 0.969 55.730 54.840 -0.131 0.000 0.805 181 L CB 1.750 43.760 42.059 -0.083 0.000 1.193 181 L HN 0.792 nan 8.230 nan 0.000 0.426 185 A N 0.645 123.473 122.820 0.014 0.000 2.566 185 A HA 0.405 4.723 4.320 -0.003 0.000 0.245 185 A C 1.302 178.923 177.584 0.061 0.000 1.056 185 A CA 1.657 53.710 52.037 0.027 0.000 0.757 185 A CB -0.541 18.466 19.000 0.011 0.000 0.979 185 A HN 1.203 nan 8.150 nan 0.000 0.508 186 G N 1.364 110.209 108.800 0.075 0.000 2.175 186 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.244 186 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.244 186 G C 0.721 175.671 174.900 0.083 0.000 0.982 186 G CA 0.755 45.897 45.100 0.071 0.000 0.641 186 G HN 1.272 nan 8.290 nan 0.000 0.527 187 F N 1.719 121.653 119.950 -0.027 0.000 2.134 187 F HA 0.276 4.802 4.527 -0.003 0.000 0.299 187 F C 2.063 177.844 175.800 -0.032 0.000 1.097 187 F CA 2.501 60.477 58.000 -0.040 0.000 1.264 187 F CB -0.126 38.837 39.000 -0.062 0.000 1.001 187 F HN 1.198 nan 8.300 nan 0.000 0.479 188 G N 1.914 110.782 108.800 0.113 0.000 2.351 188 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.297 188 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.297 188 G C -2.393 172.521 174.900 0.024 0.000 1.054 188 G CA -0.058 45.068 45.100 0.043 0.000 1.123 188 G HN 0.420 nan 8.290 nan 0.000 0.512 189 P HA 0.126 nan 4.420 nan 0.000 0.268 189 P C 0.679 178.020 177.300 0.068 0.000 1.205 189 P CA 0.054 63.278 63.100 0.207 0.000 0.771 189 P CB 1.614 33.443 31.700 0.215 0.000 0.858 190 R N 2.402 122.898 120.500 -0.006 0.000 2.502 190 R HA 0.191 4.529 4.340 -0.003 0.000 0.174 190 R C 0.455 176.792 176.300 0.061 0.000 1.201 190 R CA 0.096 56.169 56.100 -0.045 0.000 1.151 190 R CB 0.676 30.830 30.300 -0.243 0.000 1.202 190 R HN 0.631 nan 8.270 nan 0.000 0.509 191 H N -0.361 118.557 119.070 -0.253 0.000 2.894 191 H HA 0.434 4.988 4.556 -0.003 0.000 0.368 191 H C -1.233 173.792 175.328 -0.505 0.000 1.181 191 H CA -1.086 54.703 56.048 -0.430 0.000 1.146 191 H CB 2.150 31.816 29.762 -0.160 0.000 1.839 191 H HN 0.086 nan 8.280 nan 0.000 0.557 192 L N -0.618 120.179 121.223 -0.710 0.000 2.491 192 L HA 0.793 5.131 4.340 -0.003 0.000 0.254 192 L C -1.602 175.108 176.870 -0.266 0.000 1.048 192 L CA -0.996 53.561 54.840 -0.472 0.000 0.855 192 L CB 1.620 43.311 42.059 -0.614 0.000 1.466 192 L HN 0.393 nan 8.230 nan 0.000 0.409 193 V N 0.474 120.315 119.914 -0.122 0.000 2.851 193 V HA 0.626 4.744 4.120 -0.003 0.000 0.307 193 V C -1.370 174.750 176.094 0.044 0.000 1.129 193 V CA -0.255 62.100 62.300 0.092 0.000 0.932 193 V CB 1.950 33.895 31.823 0.203 0.000 1.024 193 V HN 0.695 nan 8.190 nan 0.000 0.426 194 F N 3.712 123.745 119.950 0.138 0.000 2.377 194 F HA 0.619 5.144 4.527 -0.003 0.000 0.328 194 F C 1.104 177.015 175.800 0.184 0.000 1.094 194 F CA 0.317 58.382 58.000 0.109 0.000 1.093 194 F CB 1.913 40.940 39.000 0.045 0.000 1.214 194 F HN 0.683 nan 8.300 nan 0.000 0.518 195 S N 1.782 117.728 115.700 0.410 0.000 2.593 195 S HA 0.237 4.705 4.470 -0.003 0.000 0.269 195 S C -2.021 172.722 174.600 0.239 0.000 1.334 195 S CA -1.015 57.400 58.200 0.358 0.000 1.015 195 S CB 1.090 64.535 63.200 0.408 0.000 0.912 195 S HN 0.387 nan 8.310 nan 0.000 0.541 196 P HA -0.123 nan 4.420 nan 0.000 0.216 196 P C 0.691 178.023 177.300 0.054 0.000 1.150 196 P CA 1.475 64.595 63.100 0.033 0.000 0.843 196 P CB -0.154 31.500 31.700 -0.077 0.000 0.787 197 D N -2.150 118.307 120.400 0.096 0.000 2.340 197 D HA 0.086 4.725 4.640 -0.003 0.000 0.220 197 D C 1.414 177.770 176.300 0.093 0.000 1.039 197 D CA 0.586 54.637 54.000 0.086 0.000 0.866 197 D CB -1.103 39.757 40.800 0.101 0.000 0.913 197 D HN 0.199 nan 8.370 nan 0.000 0.523 198 G N 0.375 109.256 108.800 0.136 0.000 2.168 198 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.263 198 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.263 198 G C 1.100 176.117 174.900 0.196 0.000 0.977 198 G CA 0.552 45.735 45.100 0.138 0.000 0.659 198 G HN 0.373 nan 8.290 nan 0.000 0.533 199 Q N -1.427 118.446 119.800 0.121 0.000 2.269 199 Q HA 0.167 4.505 4.340 -0.003 0.000 0.201 199 Q C 0.371 176.151 176.000 -0.366 0.000 0.946 199 Q CA 0.993 56.717 55.803 -0.132 0.000 0.877 199 Q CB 0.334 28.912 28.738 -0.268 0.000 0.963 199 Q HN 0.699 nan 8.270 nan 0.000 0.472 200 Y N -0.957 119.417 120.300 0.125 0.000 2.536 200 Y HA 0.641 5.189 4.550 -0.003 0.000 0.347 200 Y C -0.337 175.371 175.900 -0.320 0.000 1.000 200 Y CA -1.252 56.778 58.100 -0.116 0.000 1.051 200 Y CB 1.846 40.146 38.460 -0.266 0.000 1.259 200 Y HN -0.155 nan 8.280 nan 0.000 0.468 201 A N 1.656 124.154 122.820 -0.536 0.000 2.475 201 A HA 0.858 5.176 4.320 -0.003 0.000 0.301 201 A C -2.055 174.922 177.584 -1.011 0.000 1.059 201 A CA -0.649 50.872 52.037 -0.859 0.000 0.710 201 A CB 0.756 19.114 19.000 -1.070 0.000 1.288 201 A HN 0.532 nan 8.150 nan 0.000 0.408 202 F N 1.259 121.046 119.950 -0.271 0.000 2.449 202 F HA 0.561 5.087 4.527 -0.003 0.000 0.342 202 F C -0.273 175.378 175.800 -0.248 0.000 1.127 202 F CA -0.636 57.236 58.000 -0.214 0.000 0.975 202 F CB 1.975 40.888 39.000 -0.145 0.000 1.146 202 F HN 0.436 nan 8.300 nan 0.000 0.444 203 L N 3.776 124.926 121.223 -0.121 0.000 2.296 203 L HA 0.848 5.186 4.340 -0.003 0.000 0.286 203 L C -0.291 176.597 176.870 0.030 0.000 1.023 203 L CA -0.475 54.290 54.840 -0.124 0.000 0.812 203 L CB 1.024 42.952 42.059 -0.218 0.000 1.223 203 L HN 0.679 nan 8.230 nan 0.000 0.421 204 A N 3.740 126.554 122.820 -0.010 0.000 2.320 204 A HA 0.651 4.969 4.320 -0.003 0.000 0.287 204 A C 0.366 177.887 177.584 -0.105 0.000 1.181 204 A CA 0.058 52.071 52.037 -0.039 0.000 0.831 204 A CB 0.239 19.210 19.000 -0.048 0.000 1.102 204 A HN 0.933 nan 8.150 nan 0.000 0.513 205 G N 1.542 110.120 108.800 -0.369 0.000 2.504 205 G HA2 0.388 4.346 3.960 -0.003 0.000 0.326 205 G HA3 0.388 4.346 3.960 -0.003 0.000 0.326 205 G C 0.486 175.082 174.900 -0.506 0.000 1.073 205 G CA 0.006 44.574 45.100 -0.887 0.000 1.030 205 G HN 0.943 nan 8.290 nan 0.000 0.448 206 E N 2.515 122.531 120.200 -0.307 0.000 2.023 206 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 206 E C 1.862 178.341 176.600 -0.203 0.000 1.003 206 E CA 0.878 57.154 56.400 -0.208 0.000 0.809 206 E CB -0.037 29.589 29.700 -0.125 0.000 0.755 206 E HN 0.583 nan 8.360 nan 0.000 0.449 207 L N 0.717 121.834 121.223 -0.177 0.000 2.201 207 L HA -0.098 4.240 4.340 -0.003 0.000 0.212 207 L C 2.493 179.260 176.870 -0.171 0.000 1.105 207 L CA 1.270 56.030 54.840 -0.133 0.000 0.775 207 L CB -0.265 41.763 42.059 -0.052 0.000 0.913 207 L HN 0.211 nan 8.230 nan 0.000 0.440 208 S N -2.792 112.749 115.700 -0.266 0.000 2.540 208 S HA 0.094 4.562 4.470 -0.003 0.000 0.218 208 S C 0.811 175.280 174.600 -0.218 0.000 0.977 208 S CA -0.017 58.046 58.200 -0.228 0.000 0.918 208 S CB 0.340 63.383 63.200 -0.262 0.000 0.806 208 S HN 0.241 nan 8.310 nan 0.000 0.496 209 S N 1.351 116.907 115.700 -0.240 0.000 3.608 209 S HA -0.153 4.315 4.470 -0.003 0.000 0.382 209 S C -0.325 174.182 174.600 -0.156 0.000 0.945 209 S CA 0.653 58.748 58.200 -0.175 0.000 1.256 209 S CB -1.520 61.610 63.200 -0.117 0.000 0.913 209 S HN 0.851 nan 8.310 nan 0.000 0.518 210 Q N -0.635 119.021 119.800 -0.241 0.000 2.544 210 Q HA 0.773 5.112 4.340 -0.003 0.000 0.291 210 Q C -0.602 175.321 176.000 -0.128 0.000 1.068 210 Q CA -0.897 54.815 55.803 -0.151 0.000 0.785 210 Q CB 1.868 30.549 28.738 -0.095 0.000 1.481 210 Q HN 0.437 nan 8.270 nan 0.000 0.430 211 I N 0.907 121.451 120.570 -0.043 0.000 2.498 211 I HA 0.609 4.777 4.170 -0.003 0.000 0.290 211 I C -0.979 175.171 176.117 0.055 0.000 1.032 211 I CA -0.838 60.447 61.300 -0.026 0.000 1.073 211 I CB 1.985 39.843 38.000 -0.238 0.000 1.251 211 I HN 0.603 nan 8.210 nan 0.000 0.426 212 A N 4.424 127.309 122.820 0.109 0.000 2.304 212 A HA 0.706 5.024 4.320 -0.003 0.000 0.323 212 A C -0.339 177.188 177.584 -0.095 0.000 1.195 212 A CA -0.381 51.634 52.037 -0.036 0.000 0.826 212 A CB 0.948 19.815 19.000 -0.222 0.000 1.184 212 A HN 0.620 nan 8.150 nan 0.000 0.496 213 S N 1.610 117.252 115.700 -0.096 0.000 2.499 213 S HA 0.625 5.093 4.470 -0.003 0.000 0.279 213 S C -0.347 174.134 174.600 -0.198 0.000 1.219 213 S CA -0.238 57.885 58.200 -0.128 0.000 1.062 213 S CB 0.226 63.393 63.200 -0.054 0.000 0.978 213 S HN 0.539 nan 8.310 nan 0.000 0.489 214 L N 2.493 123.551 121.223 -0.274 0.000 2.370 214 L HA 0.622 4.960 4.340 -0.003 0.000 0.266 214 L C -0.437 176.433 176.870 0.001 0.000 1.002 214 L CA -1.138 53.611 54.840 -0.152 0.000 0.818 214 L CB 1.721 43.603 42.059 -0.295 0.000 1.325 214 L HN 0.355 nan 8.230 nan 0.000 0.418 215 K N 1.468 121.908 120.400 0.067 0.000 2.185 215 K HA 0.386 4.704 4.320 -0.003 0.000 0.269 215 K C -1.508 175.154 176.600 0.103 0.000 0.987 215 K CA -0.236 56.028 56.287 -0.039 0.000 0.865 215 K CB 0.851 33.302 32.500 -0.082 0.000 1.090 215 K HN 0.387 nan 8.250 nan 0.000 0.450 216 Y N 2.547 122.788 120.300 -0.098 0.000 2.377 216 Y HA 0.421 4.969 4.550 -0.003 0.000 0.339 216 Y C -1.140 174.645 175.900 -0.193 0.000 1.011 216 Y CA -1.068 56.949 58.100 -0.139 0.000 1.093 216 Y CB 1.517 40.016 38.460 0.064 0.000 1.201 216 Y HN 0.687 nan 8.280 nan 0.000 0.455 217 D N 3.276 123.159 120.400 -0.861 0.000 2.425 217 D HA 0.143 4.781 4.640 -0.003 0.000 0.240 217 D C 0.804 176.563 176.300 -0.902 0.000 1.080 217 D CA -0.091 53.514 54.000 -0.658 0.000 0.836 217 D CB 1.623 42.178 40.800 -0.408 0.000 1.125 217 D HN 0.755 nan 8.370 nan 0.000 0.525 218 T N 1.004 115.199 114.554 -0.598 0.000 2.881 218 T HA -0.195 4.154 4.350 -0.003 0.000 0.270 218 T C 1.465 175.993 174.700 -0.287 0.000 1.068 218 T CA 1.112 62.970 62.100 -0.403 0.000 1.131 218 T CB -0.073 68.702 68.868 -0.154 0.000 0.871 218 T HN 0.429 nan 8.240 nan 0.000 0.479 219 Q N 1.037 120.684 119.800 -0.255 0.000 2.119 219 Q HA -0.057 4.281 4.340 -0.003 0.000 0.201 219 Q C 2.570 178.459 176.000 -0.183 0.000 0.972 219 Q CA 1.822 57.518 55.803 -0.178 0.000 0.847 219 Q CB -0.281 28.371 28.738 -0.144 0.000 0.903 219 Q HN 0.863 nan 8.270 nan 0.000 0.433 220 T N -4.508 109.896 114.554 -0.250 0.000 3.014 220 T HA 0.272 4.620 4.350 -0.003 0.000 0.250 220 T C 1.307 175.862 174.700 -0.243 0.000 1.060 220 T CA 0.416 62.387 62.100 -0.214 0.000 1.040 220 T CB 0.610 69.356 68.868 -0.204 0.000 0.971 220 T HN 0.369 nan 8.240 nan 0.000 0.497 221 G N 1.386 109.960 108.800 -0.378 0.000 2.249 221 G HA2 0.085 4.043 3.960 -0.003 0.000 0.273 221 G HA3 0.085 4.043 3.960 -0.003 0.000 0.273 221 G C 0.168 174.905 174.900 -0.272 0.000 1.036 221 G CA 0.145 45.064 45.100 -0.301 0.000 0.824 221 G HN 1.257 nan 8.290 nan 0.000 0.504 222 A N -1.269 121.279 122.820 -0.453 0.000 2.485 222 A HA 0.970 5.288 4.320 -0.003 0.000 0.292 222 A C -0.654 176.701 177.584 -0.383 0.000 1.147 222 A CA -0.880 50.974 52.037 -0.306 0.000 0.750 222 A CB 1.317 20.221 19.000 -0.161 0.000 1.331 222 A HN 0.606 nan 8.150 nan 0.000 0.419 223 F N -0.542 119.414 119.950 0.011 0.000 2.541 223 F HA 0.730 5.255 4.527 -0.003 0.000 0.331 223 F C 0.545 176.303 175.800 -0.070 0.000 1.057 223 F CA -0.239 57.760 58.000 -0.001 0.000 0.975 223 F CB 2.644 41.637 39.000 -0.012 0.000 1.246 223 F HN 0.391 nan 8.300 nan 0.000 0.484 224 T N 0.934 115.581 114.554 0.155 0.000 2.937 224 T HA 0.184 4.532 4.350 -0.003 0.000 0.297 224 T C -1.001 173.695 174.700 -0.007 0.000 0.991 224 T CA -0.717 61.401 62.100 0.030 0.000 0.990 224 T CB 1.458 70.323 68.868 -0.004 0.000 0.991 224 T HN 0.535 nan 8.240 nan 0.000 0.440 225 Q N 3.151 122.912 119.800 -0.065 0.000 2.297 225 Q HA 0.208 4.546 4.340 -0.003 0.000 0.267 225 Q C -0.059 175.890 176.000 -0.086 0.000 1.006 225 Q CA -0.406 55.326 55.803 -0.118 0.000 0.896 225 Q CB 0.490 29.128 28.738 -0.166 0.000 1.186 225 Q HN 0.437 nan 8.270 nan 0.000 0.392 226 L N 3.116 124.283 121.223 -0.093 0.000 2.269 226 L HA 0.456 4.794 4.340 -0.003 0.000 0.200 226 L C 0.871 177.670 176.870 -0.119 0.000 1.069 226 L CA 1.389 56.176 54.840 -0.088 0.000 0.804 226 L CB -0.075 41.932 42.059 -0.086 0.000 0.987 226 L HN 0.781 nan 8.230 nan 0.000 0.468 227 G N -1.400 107.320 108.800 -0.133 0.000 2.559 227 G HA2 0.582 4.540 3.960 -0.003 0.000 0.291 227 G HA3 0.582 4.540 3.960 -0.003 0.000 0.291 227 G C -1.791 173.060 174.900 -0.081 0.000 1.424 227 G CA -0.405 44.630 45.100 -0.109 0.000 0.786 227 G HN -0.133 nan 8.290 nan 0.000 0.485 228 I N 0.160 120.706 120.570 -0.040 0.000 2.686 228 I HA 0.589 4.757 4.170 -0.003 0.000 0.295 228 I C -0.266 175.855 176.117 0.008 0.000 1.114 228 I CA -1.251 60.048 61.300 -0.002 0.000 1.038 228 I CB 2.340 40.365 38.000 0.042 0.000 1.238 228 I HN 0.551 nan 8.210 nan 0.000 0.420 229 V N 1.699 121.611 119.914 -0.004 0.000 3.040 229 V HA 0.609 4.727 4.120 -0.003 0.000 0.312 229 V C -0.626 175.487 176.094 0.031 0.000 1.115 229 V CA -1.027 61.287 62.300 0.023 0.000 0.998 229 V CB 1.951 33.791 31.823 0.029 0.000 1.042 229 V HN 0.635 nan 8.190 nan 0.000 0.433 230 K N 0.940 121.385 120.400 0.075 0.000 2.118 230 K HA 0.494 4.812 4.320 -0.003 0.000 0.264 230 K C 0.851 177.537 176.600 0.143 0.000 1.000 230 K CA 0.225 56.545 56.287 0.055 0.000 0.929 230 K CB 1.502 34.015 32.500 0.022 0.000 1.021 230 K HN 0.996 nan 8.250 nan 0.000 0.463 231 T N -1.682 112.922 114.554 0.084 0.000 3.069 231 T HA 0.216 4.564 4.350 -0.003 0.000 0.252 231 T C 0.678 175.385 174.700 0.012 0.000 1.053 231 T CA -0.285 61.908 62.100 0.156 0.000 0.964 231 T CB -0.588 68.335 68.868 0.092 0.000 1.005 231 T HN 0.576 nan 8.240 nan 0.000 0.532 232 I N -2.998 117.519 120.570 -0.088 0.000 3.191 232 I HA 0.717 4.885 4.170 -0.003 0.000 0.313 232 I C -3.147 172.816 176.117 -0.257 0.000 1.193 232 I CA -3.400 57.725 61.300 -0.293 0.000 0.968 232 I CB 0.992 38.751 38.000 -0.403 0.000 1.262 232 I HN -0.360 nan 8.210 nan 0.000 0.456 233 P HA 0.104 nan 4.420 nan 0.000 0.267 233 P C 0.404 177.649 177.300 -0.092 0.000 1.200 233 P CA 0.079 63.063 63.100 -0.193 0.000 0.772 233 P CB 0.905 32.484 31.700 -0.202 0.000 0.855 234 A N 2.870 125.662 122.820 -0.047 0.000 2.019 234 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 234 A C 1.397 178.975 177.584 -0.009 0.000 1.164 234 A CA 1.955 53.978 52.037 -0.022 0.000 0.644 234 A CB -0.957 18.035 19.000 -0.013 0.000 0.805 234 A HN 0.664 nan 8.150 nan 0.000 0.449 235 D N -2.976 117.426 120.400 0.003 0.000 2.339 235 D HA 0.008 4.646 4.640 -0.003 0.000 0.217 235 D C 0.265 176.582 176.300 0.029 0.000 1.050 235 D CA -0.273 53.735 54.000 0.013 0.000 0.856 235 D CB -0.601 40.211 40.800 0.020 0.000 0.922 235 D HN 0.393 nan 8.370 nan 0.000 0.518 236 Y N 2.358 122.600 120.300 -0.097 0.000 2.624 236 Y HA 0.226 4.774 4.550 -0.003 0.000 0.354 236 Y C 1.268 177.133 175.900 -0.059 0.000 1.051 236 Y CA -0.119 57.927 58.100 -0.089 0.000 1.377 236 Y CB 0.605 38.928 38.460 -0.227 0.000 1.168 236 Y HN -0.005 nan 8.280 nan 0.000 0.525 237 T N 1.506 115.854 114.554 -0.343 0.000 3.081 237 T HA 0.423 4.772 4.350 -0.003 0.000 0.250 237 T C 0.954 175.485 174.700 -0.282 0.000 1.100 237 T CA 0.207 62.166 62.100 -0.236 0.000 1.038 237 T CB -0.088 68.694 68.868 -0.144 0.000 0.962 237 T HN 0.566 nan 8.240 nan 0.000 0.516 238 A N 1.891 124.368 122.820 -0.571 0.000 2.310 238 A HA 0.323 4.641 4.320 -0.003 0.000 0.260 238 A C 0.458 178.024 177.584 -0.030 0.000 1.112 238 A CA -0.552 51.304 52.037 -0.302 0.000 0.804 238 A CB -0.241 18.536 19.000 -0.371 0.000 1.081 238 A HN 0.601 nan 8.150 nan 0.000 0.499 239 H N 0.832 119.927 119.070 0.041 0.000 3.001 239 H HA 0.126 4.680 4.556 -0.003 0.000 0.334 239 H C -0.705 174.735 175.328 0.187 0.000 1.034 239 H CA 1.278 57.393 56.048 0.113 0.000 1.420 239 H CB 0.254 30.101 29.762 0.140 0.000 1.405 239 H HN 0.668 nan 8.280 nan 0.000 0.593 240 N N 2.562 121.017 118.700 -0.407 0.000 2.452 240 N HA 0.339 5.077 4.740 -0.003 0.000 0.277 240 N C -1.601 173.663 175.510 -0.409 0.000 1.078 240 N CA -0.291 52.622 53.050 -0.229 0.000 0.947 240 N CB 1.834 40.328 38.487 0.013 0.000 1.655 240 N HN 0.739 nan 8.380 nan 0.000 0.490 241 G N 1.342 109.954 108.800 -0.312 0.000 2.730 241 G HA2 0.660 4.618 3.960 -0.003 0.000 0.291 241 G HA3 0.660 4.618 3.960 -0.003 0.000 0.291 241 G C -0.529 174.267 174.900 -0.175 0.000 1.456 241 G CA -0.420 44.542 45.100 -0.231 0.000 0.996 241 G HN 0.706 nan 8.290 nan 0.000 0.528 242 A N 1.545 124.274 122.820 -0.151 0.000 2.425 242 A HA 0.749 5.067 4.320 -0.003 0.000 0.242 242 A C 1.085 178.602 177.584 -0.112 0.000 1.077 242 A CA 0.820 52.793 52.037 -0.107 0.000 0.781 242 A CB 0.929 19.863 19.000 -0.110 0.000 1.020 242 A HN 1.736 nan 8.150 nan 0.000 0.494 243 A N 1.053 123.838 122.820 -0.058 0.000 1.857 243 A HA 0.752 5.070 4.320 -0.003 0.000 0.192 243 A C 1.099 178.627 177.584 -0.094 0.000 2.203 243 A CA 0.660 52.639 52.037 -0.097 0.000 1.377 243 A CB -0.680 18.311 19.000 -0.015 0.000 0.976 243 A HN 2.059 nan 8.150 nan 0.000 0.594 244 A N -0.194 122.695 122.820 0.115 0.000 2.302 244 A HA 0.681 4.999 4.320 -0.003 0.000 0.285 244 A C -0.472 177.292 177.584 0.300 0.000 1.105 244 A CA -0.135 52.015 52.037 0.189 0.000 0.816 244 A CB 0.270 19.377 19.000 0.178 0.000 1.067 244 A HN 1.001 nan 8.150 nan 0.000 0.489 245 I N 1.076 121.778 120.570 0.221 0.000 2.607 245 I HA 0.550 4.718 4.170 -0.003 0.000 0.290 245 I C -1.060 175.171 176.117 0.191 0.000 1.129 245 I CA -0.673 60.780 61.300 0.255 0.000 1.042 245 I CB 1.263 39.366 38.000 0.170 0.000 1.242 245 I HN 0.698 nan 8.210 nan 0.000 0.421 246 R N 6.113 126.780 120.500 0.278 0.000 2.795 246 R HA 0.666 5.004 4.340 -0.003 0.000 0.275 246 R C -1.809 174.692 176.300 0.335 0.000 0.981 246 R CA -1.035 55.202 56.100 0.228 0.000 0.917 246 R CB 2.292 32.652 30.300 0.099 0.000 1.202 246 R HN 0.550 nan 8.270 nan 0.000 0.469 247 L N 0.639 122.025 121.223 0.272 0.000 2.408 247 L HA 0.407 4.745 4.340 -0.003 0.000 0.268 247 L C -0.103 176.924 176.870 0.262 0.000 0.986 247 L CA -0.193 54.806 54.840 0.264 0.000 0.820 247 L CB 2.046 44.224 42.059 0.198 0.000 1.303 247 L HN 0.832 nan 8.230 nan 0.000 0.411 248 S N 1.571 117.463 115.700 0.319 0.000 2.576 248 S HA 0.035 4.503 4.470 -0.003 0.000 0.272 248 S C 1.148 175.866 174.600 0.197 0.000 1.352 248 S CA 0.399 58.768 58.200 0.280 0.000 1.021 248 S CB 0.358 63.790 63.200 0.387 0.000 0.887 248 S HN 0.851 nan 8.310 nan 0.000 0.542 249 H N 1.494 120.621 119.070 0.095 0.000 2.387 249 H HA -0.121 4.434 4.556 -0.003 0.000 0.299 249 H C 1.442 176.780 175.328 0.017 0.000 1.099 249 H CA 2.429 58.513 56.048 0.060 0.000 1.315 249 H CB -0.285 29.504 29.762 0.046 0.000 1.380 249 H HN 0.873 nan 8.280 nan 0.000 0.513 250 D N -1.385 119.021 120.400 0.010 0.000 2.363 250 D HA 0.051 4.689 4.640 -0.003 0.000 0.220 250 D C 1.703 177.753 176.300 -0.416 0.000 0.994 250 D CA 0.816 54.686 54.000 -0.216 0.000 0.890 250 D CB -0.622 40.062 40.800 -0.192 0.000 0.906 250 D HN 0.510 nan 8.370 nan 0.000 0.530 251 G N 0.047 108.736 108.800 -0.186 0.000 2.155 251 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.257 251 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.257 251 G C 0.714 175.521 174.900 -0.155 0.000 0.983 251 G CA 0.645 45.674 45.100 -0.119 0.000 0.676 251 G HN 0.588 nan 8.290 nan 0.000 0.528 252 H N -1.796 117.203 119.070 -0.119 0.000 2.525 252 H HA 0.394 4.948 4.556 -0.003 0.000 0.275 252 H C 0.280 175.113 175.328 -0.825 0.000 0.984 252 H CA 0.539 56.308 56.048 -0.464 0.000 1.264 252 H CB 0.292 29.719 29.762 -0.558 0.000 1.432 252 H HN 0.391 nan 8.280 nan 0.000 0.549 253 F N 0.752 120.769 119.950 0.111 0.000 2.547 253 F HA 0.317 4.842 4.527 -0.002 0.000 0.316 253 F C -0.730 175.033 175.800 -0.062 0.000 1.121 253 F CA -1.094 56.897 58.000 -0.016 0.000 0.911 253 F CB 1.847 40.873 39.000 0.043 0.000 1.179 253 F HN -0.156 nan 8.300 nan 0.000 0.443 254 L N 3.911 125.077 121.223 -0.095 0.000 2.329 254 L HA 0.650 4.988 4.340 -0.003 0.000 0.279 254 L C -1.683 175.102 176.870 -0.142 0.000 1.014 254 L CA -0.638 54.153 54.840 -0.082 0.000 0.814 254 L CB 0.940 42.813 42.059 -0.309 0.000 1.257 254 L HN 0.461 nan 8.230 nan 0.000 0.424 255 Y N 3.534 123.988 120.300 0.257 0.000 2.462 255 Y HA 0.753 5.301 4.550 -0.003 0.000 0.346 255 Y C -0.500 175.650 175.900 0.417 0.000 0.976 255 Y CA -0.888 57.401 58.100 0.314 0.000 1.044 255 Y CB 2.186 40.868 38.460 0.370 0.000 1.230 255 Y HN 0.396 nan 8.280 nan 0.000 0.455 256 V N 2.389 122.537 119.914 0.390 0.000 2.888 256 V HA 0.714 4.832 4.120 -0.003 0.000 0.309 256 V C -1.017 175.163 176.094 0.144 0.000 1.114 256 V CA -0.631 61.878 62.300 0.349 0.000 0.940 256 V CB 2.285 34.242 31.823 0.223 0.000 1.021 256 V HN 0.866 nan 8.190 nan 0.000 0.426 257 S N 4.224 120.058 115.700 0.223 0.000 2.525 257 S HA 0.637 5.105 4.470 -0.003 0.000 0.290 257 S C -0.604 174.021 174.600 0.040 0.000 1.152 257 S CA -0.683 57.553 58.200 0.060 0.000 1.072 257 S CB 1.082 64.398 63.200 0.192 0.000 1.027 257 S HN 0.803 nan 8.310 nan 0.000 0.500 258 N N 0.974 119.671 118.700 -0.005 0.000 2.407 258 N HA 0.366 5.104 4.740 -0.003 0.000 0.277 258 N C -1.084 174.371 175.510 -0.091 0.000 0.995 258 N CA -0.624 52.407 53.050 -0.031 0.000 0.903 258 N CB 1.360 39.861 38.487 0.024 0.000 1.218 258 N HN 0.495 nan 8.380 nan 0.000 0.487 259 R N 1.887 122.255 120.500 -0.221 0.000 2.196 259 R HA 0.469 4.808 4.340 -0.003 0.000 0.340 259 R C 0.647 176.717 176.300 -0.383 0.000 1.043 259 R CA -0.157 55.620 56.100 -0.539 0.000 0.883 259 R CB 0.843 30.521 30.300 -1.037 0.000 1.078 259 R HN 0.919 nan 8.270 nan 0.000 0.462 260 G N 1.713 110.471 108.800 -0.071 0.000 3.246 260 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.196 260 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.196 260 G C 0.296 175.336 174.900 0.233 0.000 2.019 260 G CA -0.289 44.972 45.100 0.268 0.000 1.385 260 G HN 0.544 nan 8.290 nan 0.000 0.484 261 Y N 2.932 123.192 120.300 -0.067 0.000 2.509 261 Y HA 0.204 4.752 4.550 -0.002 0.000 0.293 261 Y C 1.182 176.982 175.900 -0.166 0.000 1.133 261 Y CA 1.023 58.922 58.100 -0.335 0.000 1.283 261 Y CB -0.064 38.070 38.460 -0.542 0.000 1.001 261 Y HN 0.395 nan 8.280 nan 0.000 0.555 262 N N 1.625 120.286 118.700 -0.065 0.000 2.667 262 N HA -0.184 4.554 4.740 -0.003 0.000 0.263 262 N C -0.412 175.021 175.510 -0.128 0.000 1.038 262 N CA 1.401 54.407 53.050 -0.073 0.000 0.749 262 N CB -1.532 36.937 38.487 -0.030 0.000 0.892 262 N HN 0.582 nan 8.380 nan 0.000 0.546 263 T N -3.101 111.401 114.554 -0.086 0.000 2.812 263 T HA 0.751 5.099 4.350 -0.003 0.000 0.294 263 T C -0.340 174.308 174.700 -0.088 0.000 1.159 263 T CA -1.038 61.008 62.100 -0.090 0.000 1.008 263 T CB 2.096 70.916 68.868 -0.080 0.000 1.289 263 T HN 0.087 nan 8.240 nan 0.000 0.514 264 L N 1.128 122.262 121.223 -0.148 0.000 2.333 264 L HA 0.732 5.070 4.340 -0.003 0.000 0.280 264 L C 0.018 176.794 176.870 -0.156 0.000 1.004 264 L CA -1.234 53.461 54.840 -0.240 0.000 0.820 264 L CB 1.645 43.450 42.059 -0.424 0.000 1.247 264 L HN 1.039 nan 8.230 nan 0.000 0.416 265 A N 4.005 126.774 122.820 -0.086 0.000 2.292 265 A HA 0.728 5.046 4.320 -0.003 0.000 0.319 265 A C -0.532 176.948 177.584 -0.175 0.000 1.206 265 A CA -0.456 51.498 52.037 -0.138 0.000 0.835 265 A CB 1.248 20.221 19.000 -0.046 0.000 1.164 265 A HN 0.414 nan 8.150 nan 0.000 0.505 266 V N 2.575 122.263 119.914 -0.376 0.000 2.435 266 V HA 0.561 4.679 4.120 -0.003 0.000 0.290 266 V C -0.900 174.883 176.094 -0.518 0.000 1.030 266 V CA -0.207 61.831 62.300 -0.437 0.000 0.881 266 V CB 0.733 32.316 31.823 -0.399 0.000 0.983 266 V HN 0.702 nan 8.190 nan 0.000 0.445 267 F N 2.085 121.873 119.950 -0.269 0.000 2.532 267 F HA 0.772 5.297 4.527 -0.003 0.000 0.321 267 F C 0.457 176.197 175.800 -0.100 0.000 1.089 267 F CA -0.746 57.160 58.000 -0.157 0.000 0.926 267 F CB 1.876 40.770 39.000 -0.176 0.000 1.168 267 F HN 0.545 nan 8.300 nan 0.000 0.459 268 A N 2.356 125.242 122.820 0.111 0.000 2.301 268 A HA 0.676 4.994 4.320 -0.003 0.000 0.298 268 A C -0.830 176.685 177.584 -0.115 0.000 1.185 268 A CA -0.574 51.436 52.037 -0.046 0.000 0.830 268 A CB 0.411 19.406 19.000 -0.009 0.000 1.112 268 A HN 0.555 nan 8.150 nan 0.000 0.508 269 V N 3.685 123.453 119.914 -0.243 0.000 2.406 269 V HA 0.475 4.593 4.120 -0.003 0.000 0.272 269 V C 0.918 176.938 176.094 -0.124 0.000 1.043 269 V CA 0.327 62.516 62.300 -0.185 0.000 0.915 269 V CB 0.607 32.289 31.823 -0.235 0.000 0.988 269 V HN 1.162 nan 8.190 nan 0.000 0.466 270 T N 2.208 116.728 114.554 -0.056 0.000 2.708 270 T HA 0.785 5.134 4.350 -0.003 0.000 0.256 270 T C 0.473 175.159 174.700 -0.024 0.000 0.946 270 T CA -0.227 61.845 62.100 -0.046 0.000 1.039 270 T CB 1.040 69.883 68.868 -0.043 0.000 1.557 270 T HN 0.936 nan 8.240 nan 0.000 0.576 271 A N 1.131 123.937 122.820 -0.024 0.000 2.565 271 A HA 0.314 4.632 4.320 -0.003 0.000 0.237 271 A C 0.449 178.076 177.584 0.071 0.000 1.053 271 A CA 0.353 52.386 52.037 -0.006 0.000 0.755 271 A CB -1.313 17.666 19.000 -0.034 0.000 0.980 271 A HN 0.881 nan 8.150 nan 0.000 0.506 272 D N 1.147 121.552 120.400 0.008 0.000 2.686 272 D HA -0.218 4.420 4.640 -0.003 0.000 0.235 272 D C 1.061 177.229 176.300 -0.219 0.000 1.160 272 D CA 2.174 56.178 54.000 0.008 0.000 0.645 272 D CB -1.554 39.388 40.800 0.236 0.000 1.039 272 D HN 1.934 nan 8.370 nan 0.000 0.423 273 G N -0.383 108.046 108.800 -0.618 0.000 2.166 273 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 273 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 273 G C 0.223 175.093 174.900 -0.049 0.000 0.986 273 G CA 0.719 45.590 45.100 -0.382 0.000 0.683 273 G HN 0.672 nan 8.290 nan 0.000 0.527 274 H N -0.606 118.429 119.070 -0.059 0.000 2.707 274 H HA 0.609 5.163 4.556 -0.003 0.000 0.359 274 H C 0.910 176.227 175.328 -0.017 0.000 1.113 274 H CA 0.354 56.393 56.048 -0.015 0.000 1.422 274 H CB 0.682 30.431 29.762 -0.022 0.000 1.443 274 H HN 0.287 nan 8.280 nan 0.000 0.591 275 L N 2.069 123.345 121.223 0.088 0.000 2.346 275 L HA 0.486 4.824 4.340 -0.003 0.000 0.274 275 L C -0.272 176.705 176.870 0.179 0.000 1.007 275 L CA -0.613 54.267 54.840 0.067 0.000 0.818 275 L CB 2.021 44.026 42.059 -0.091 0.000 1.284 275 L HN 0.587 nan 8.230 nan 0.000 0.424 276 T N 3.027 117.714 114.554 0.222 0.000 2.890 276 T HA 0.326 4.674 4.350 -0.003 0.000 0.295 276 T C -0.626 174.129 174.700 0.091 0.000 0.993 276 T CA -0.423 61.772 62.100 0.158 0.000 0.979 276 T CB 1.578 70.481 68.868 0.059 0.000 0.967 276 T HN 0.272 nan 8.240 nan 0.000 0.441 277 L N 5.766 126.955 121.223 -0.057 0.000 2.477 277 L HA 0.393 4.731 4.340 -0.003 0.000 0.272 277 L C 0.854 177.541 176.870 -0.304 0.000 1.157 277 L CA 0.432 54.951 54.840 -0.534 0.000 0.889 277 L CB -0.050 41.709 42.059 -0.500 0.000 1.158 277 L HN 0.792 nan 8.230 nan 0.000 0.473 278 I N 1.070 121.446 120.570 -0.323 0.000 4.288 278 I HA 0.399 4.567 4.170 -0.003 0.000 0.331 278 I C 0.125 176.127 176.117 -0.191 0.000 1.322 278 I CA -0.250 60.940 61.300 -0.182 0.000 1.149 278 I CB 0.182 38.127 38.000 -0.092 0.000 1.112 278 I HN 0.679 nan 8.210 nan 0.000 0.403 279 Q N 1.452 121.094 119.800 -0.263 0.000 2.545 279 Q HA 0.361 4.699 4.340 -0.003 0.000 0.273 279 Q C -1.922 173.947 176.000 -0.219 0.000 0.975 279 Q CA -0.631 55.048 55.803 -0.206 0.000 0.876 279 Q CB 1.956 30.587 28.738 -0.178 0.000 1.472 279 Q HN 0.212 nan 8.270 nan 0.000 0.389 280 Q N 3.148 122.862 119.800 -0.144 0.000 2.290 280 Q HA 0.527 4.865 4.340 -0.003 0.000 0.269 280 Q C -1.366 174.580 176.000 -0.091 0.000 1.016 280 Q CA -0.311 55.434 55.803 -0.097 0.000 0.754 280 Q CB 2.206 30.941 28.738 -0.004 0.000 1.247 280 Q HN 0.762 nan 8.270 nan 0.000 0.451 281 I N 0.933 121.433 120.570 -0.116 0.000 2.498 281 I HA 0.302 4.470 4.170 -0.003 0.000 0.290 281 I C -0.093 175.986 176.117 -0.064 0.000 1.032 281 I CA -0.369 60.875 61.300 -0.093 0.000 1.073 281 I CB 1.891 39.813 38.000 -0.130 0.000 1.251 281 I HN 0.474 nan 8.210 nan 0.000 0.426 282 S N 3.446 119.121 115.700 -0.041 0.000 2.563 282 S HA 0.014 4.482 4.470 -0.003 0.000 0.284 282 S C 1.255 175.911 174.600 0.093 0.000 1.331 282 S CA 0.450 58.626 58.200 -0.039 0.000 1.047 282 S CB 0.633 63.797 63.200 -0.061 0.000 0.859 282 S HN 0.773 nan 8.310 nan 0.000 0.514 283 T N 0.633 115.225 114.554 0.064 0.000 3.107 283 T HA 0.228 4.576 4.350 -0.003 0.000 0.249 283 T C 0.020 174.742 174.700 0.037 0.000 1.096 283 T CA 0.151 62.328 62.100 0.130 0.000 1.012 283 T CB -0.308 68.617 68.868 0.094 0.000 0.977 283 T HN 0.767 nan 8.240 nan 0.000 0.527 284 E N 0.327 120.529 120.200 0.004 0.000 2.476 284 E HA -0.120 4.228 4.350 -0.003 0.000 0.251 284 E C 0.411 176.998 176.600 -0.022 0.000 1.130 284 E CA 1.078 57.462 56.400 -0.027 0.000 0.736 284 E CB -1.876 27.787 29.700 -0.062 0.000 1.298 284 E HN 0.944 nan 8.360 nan 0.000 0.400 285 G N -0.476 108.324 108.800 -0.000 0.000 2.430 285 G HA2 0.396 4.354 3.960 -0.003 0.000 0.300 285 G HA3 0.396 4.354 3.960 -0.003 0.000 0.300 285 G C -1.959 172.974 174.900 0.054 0.000 1.330 285 G CA -0.359 44.749 45.100 0.015 0.000 0.813 285 G HN 0.013 nan 8.290 nan 0.000 0.487 286 D N -1.096 119.355 120.400 0.084 0.000 2.217 286 D HA 0.641 5.279 4.640 -0.003 0.000 0.243 286 D C -0.256 176.232 176.300 0.314 0.000 1.054 286 D CA -0.218 53.888 54.000 0.176 0.000 0.838 286 D CB 0.490 41.358 40.800 0.113 0.000 1.162 286 D HN 0.471 nan 8.370 nan 0.000 0.472 287 F N 2.295 122.276 119.950 0.051 0.000 2.563 287 F HA -0.125 4.400 4.527 -0.003 0.000 0.351 287 F C -2.012 173.845 175.800 0.094 0.000 1.086 287 F CA -0.269 57.778 58.000 0.078 0.000 1.174 287 F CB -1.130 37.912 39.000 0.069 0.000 1.590 287 F HN 0.346 nan 8.300 nan 0.000 0.808 288 P HA 0.127 nan 4.420 nan 0.000 0.260 288 P C 0.736 178.137 177.300 0.168 0.000 1.651 288 P CA -0.034 63.158 63.100 0.152 0.000 1.139 288 P CB 0.699 32.467 31.700 0.113 0.000 1.756 289 R N 2.036 122.661 120.500 0.208 0.000 2.193 289 R HA -0.003 4.335 4.340 -0.003 0.000 0.213 289 R C 0.072 176.526 176.300 0.256 0.000 1.055 289 R CA 1.002 57.229 56.100 0.212 0.000 0.995 289 R CB 0.261 30.716 30.300 0.258 0.000 0.893 289 R HN 0.339 nan 8.270 nan 0.000 0.459 290 D N -1.717 118.864 120.400 0.301 0.000 2.609 290 D HA 0.295 4.934 4.640 -0.003 0.000 0.239 290 D C -1.487 175.060 176.300 0.412 0.000 1.229 290 D CA -0.539 53.650 54.000 0.314 0.000 0.808 290 D CB 1.263 42.204 40.800 0.235 0.000 1.448 290 D HN -0.055 nan 8.370 nan 0.000 0.433 291 F N -0.216 119.855 119.950 0.200 0.000 2.807 291 F HA 0.722 5.247 4.527 -0.003 0.000 0.316 291 F C -2.056 173.877 175.800 0.222 0.000 1.162 291 F CA -0.828 57.296 58.000 0.207 0.000 0.910 291 F CB 1.369 40.491 39.000 0.202 0.000 1.314 291 F HN 0.202 nan 8.300 nan 0.000 0.454 292 D N 0.432 120.980 120.400 0.246 0.000 2.683 292 D HA 0.513 5.152 4.640 -0.003 0.000 0.246 292 D C -1.831 174.652 176.300 0.305 0.000 1.238 292 D CA -0.307 53.774 54.000 0.136 0.000 0.759 292 D CB 2.285 43.203 40.800 0.198 0.000 1.349 292 D HN 0.650 nan 8.370 nan 0.000 0.426 293 L N 2.269 123.542 121.223 0.083 0.000 2.418 293 L HA 0.296 4.634 4.340 -0.003 0.000 0.265 293 L C 0.884 177.530 176.870 -0.373 0.000 1.143 293 L CA -0.266 54.544 54.840 -0.050 0.000 0.809 293 L CB 0.499 42.502 42.059 -0.094 0.000 1.124 293 L HN 0.376 nan 8.230 nan 0.000 0.456 294 D N 1.749 121.821 120.400 -0.545 0.000 2.411 294 D HA 0.129 4.767 4.640 -0.003 0.000 0.251 294 D C -2.123 173.832 176.300 -0.575 0.000 1.201 294 D CA -1.541 51.739 54.000 -1.200 0.000 0.996 294 D CB 0.556 40.998 40.800 -0.597 0.000 1.101 294 D HN 0.231 nan 8.370 nan 0.000 0.504 295 P HA -0.139 nan 4.420 nan 0.000 0.216 295 P C 1.436 178.656 177.300 -0.134 0.000 1.150 295 P CA 2.467 65.437 63.100 -0.217 0.000 0.843 295 P CB -0.113 31.505 31.700 -0.138 0.000 0.787 296 T N -4.217 110.285 114.554 -0.086 0.000 3.055 296 T HA -0.029 4.320 4.350 -0.003 0.000 0.265 296 T C 0.918 175.593 174.700 -0.042 0.000 1.111 296 T CA 0.478 62.559 62.100 -0.031 0.000 1.118 296 T CB -0.812 68.083 68.868 0.045 0.000 0.909 296 T HN 0.184 nan 8.240 nan 0.000 0.501 297 E N -0.288 119.874 120.200 -0.063 0.000 3.070 297 E HA -0.221 4.128 4.350 -0.003 0.000 0.285 297 E C 0.817 177.364 176.600 -0.089 0.000 0.972 297 E CA 0.449 56.813 56.400 -0.061 0.000 0.915 297 E CB -1.751 27.939 29.700 -0.016 0.000 1.466 297 E HN 0.767 nan 8.360 nan 0.000 0.432 298 A N -0.517 122.223 122.820 -0.132 0.000 2.308 298 A HA 0.447 4.765 4.320 -0.003 0.000 0.217 298 A C 0.196 177.330 177.584 -0.750 0.000 1.216 298 A CA 0.334 52.126 52.037 -0.409 0.000 0.864 298 A CB 0.313 19.020 19.000 -0.488 0.000 0.902 298 A HN 0.147 nan 8.150 nan 0.000 0.499 299 F N -2.750 117.186 119.950 -0.024 0.000 2.643 299 F HA 0.626 5.151 4.527 -0.003 0.000 0.314 299 F C -0.485 175.341 175.800 0.044 0.000 1.096 299 F CA -1.014 57.005 58.000 0.033 0.000 0.953 299 F CB 2.064 41.101 39.000 0.061 0.000 1.345 299 F HN -0.247 nan 8.300 nan 0.000 0.468 300 V N 2.034 122.174 119.914 0.377 0.000 2.760 300 V HA 0.646 4.764 4.120 -0.003 0.000 0.309 300 V C -1.247 175.143 176.094 0.494 0.000 1.077 300 V CA -0.790 61.729 62.300 0.364 0.000 0.910 300 V CB 2.287 34.248 31.823 0.231 0.000 1.008 300 V HN 0.533 nan 8.190 nan 0.000 0.424 301 V N 4.752 124.972 119.914 0.509 0.000 2.540 301 V HA 0.658 4.776 4.120 -0.003 0.000 0.302 301 V C -0.488 175.861 176.094 0.424 0.000 1.035 301 V CA -0.608 61.936 62.300 0.407 0.000 0.873 301 V CB 2.033 34.059 31.823 0.338 0.000 0.992 301 V HN 0.635 nan 8.190 nan 0.000 0.428 302 V N 6.530 126.651 119.914 0.344 0.000 2.823 302 V HA 0.822 4.940 4.120 -0.003 0.000 0.312 302 V C -0.802 175.416 176.094 0.208 0.000 1.072 302 V CA -0.409 62.100 62.300 0.349 0.000 0.937 302 V CB 2.473 34.500 31.823 0.341 0.000 1.013 302 V HN 0.825 nan 8.190 nan 0.000 0.430 303 V N 3.490 123.526 119.914 0.203 0.000 2.628 303 V HA 0.711 4.829 4.120 -0.003 0.000 0.306 303 V C -0.571 175.591 176.094 0.113 0.000 1.045 303 V CA -0.837 61.522 62.300 0.098 0.000 0.905 303 V CB 1.939 33.813 31.823 0.084 0.000 0.997 303 V HN 0.841 nan 8.190 nan 0.000 0.436 304 N N 3.316 122.052 118.700 0.060 0.000 2.444 304 N HA 0.232 4.971 4.740 -0.003 0.000 0.262 304 N C 0.580 176.143 175.510 0.088 0.000 0.974 304 N CA -0.307 52.799 53.050 0.094 0.000 0.933 304 N CB 2.483 41.008 38.487 0.063 0.000 1.137 304 N HN 0.956 nan 8.380 nan 0.000 0.498 305 Q N 2.439 122.334 119.800 0.158 0.000 2.030 305 Q HA -0.132 4.206 4.340 -0.003 0.000 0.204 305 Q C 0.454 176.491 176.000 0.061 0.000 0.986 305 Q CA 1.666 57.559 55.803 0.149 0.000 0.843 305 Q CB 0.210 29.095 28.738 0.246 0.000 0.904 305 Q HN 0.432 nan 8.270 nan 0.000 0.420 306 N N -0.451 118.271 118.700 0.037 0.000 2.446 306 N HA -0.050 4.688 4.740 -0.003 0.000 0.179 306 N C 1.102 176.586 175.510 -0.043 0.000 1.054 306 N CA 1.476 54.493 53.050 -0.055 0.000 0.905 306 N CB 0.267 38.663 38.487 -0.150 0.000 0.973 306 N HN 0.404 nan 8.380 nan 0.000 0.448 307 T N -2.598 111.946 114.554 -0.018 0.000 3.092 307 T HA 0.117 4.465 4.350 -0.003 0.000 0.258 307 T C -0.170 174.497 174.700 -0.054 0.000 1.031 307 T CA -0.373 61.707 62.100 -0.034 0.000 0.925 307 T CB 0.289 69.144 68.868 -0.022 0.000 1.036 307 T HN -0.093 nan 8.240 nan 0.000 0.544 308 D N 2.533 122.897 120.400 -0.059 0.000 2.708 308 D HA -0.127 4.511 4.640 -0.003 0.000 0.236 308 D C -0.589 175.628 176.300 -0.138 0.000 1.146 308 D CA 1.028 54.967 54.000 -0.102 0.000 0.662 308 D CB -1.689 39.046 40.800 -0.108 0.000 1.059 308 D HN 0.769 nan 8.370 nan 0.000 0.428 309 N N -0.971 117.658 118.700 -0.119 0.000 2.284 309 N HA 0.709 5.447 4.740 -0.003 0.000 0.289 309 N C -1.037 174.388 175.510 -0.140 0.000 1.179 309 N CA -0.621 52.343 53.050 -0.142 0.000 0.774 309 N CB 1.540 39.965 38.487 -0.104 0.000 1.548 309 N HN 0.044 nan 8.380 nan 0.000 0.473 310 A N 0.003 122.716 122.820 -0.178 0.000 2.337 310 A HA 0.864 5.182 4.320 -0.003 0.000 0.331 310 A C -0.691 176.828 177.584 -0.109 0.000 1.137 310 A CA -0.464 51.488 52.037 -0.141 0.000 0.807 310 A CB 0.901 19.761 19.000 -0.233 0.000 1.250 310 A HN 0.643 nan 8.150 nan 0.000 0.468 311 T N 1.278 115.779 114.554 -0.088 0.000 2.886 311 T HA 0.523 4.871 4.350 -0.003 0.000 0.292 311 T C -1.125 173.441 174.700 -0.222 0.000 1.012 311 T CA -0.275 61.704 62.100 -0.202 0.000 0.982 311 T CB 1.266 69.949 68.868 -0.309 0.000 1.018 311 T HN 0.641 nan 8.240 nan 0.000 0.451 312 L N 3.605 124.680 121.223 -0.247 0.000 2.322 312 L HA 0.695 5.033 4.340 -0.003 0.000 0.281 312 L C -1.756 175.007 176.870 -0.179 0.000 1.014 312 L CA -0.468 54.310 54.840 -0.102 0.000 0.815 312 L CB 0.557 42.610 42.059 -0.011 0.000 1.247 312 L HN 0.638 nan 8.230 nan 0.000 0.421 313 Y N 3.115 123.516 120.300 0.167 0.000 2.524 313 Y HA 0.801 5.350 4.550 -0.002 0.000 0.344 313 Y C 0.264 176.282 175.900 0.197 0.000 1.012 313 Y CA -0.786 57.394 58.100 0.133 0.000 1.068 313 Y CB 1.890 40.392 38.460 0.070 0.000 1.249 313 Y HN 0.740 nan 8.280 nan 0.000 0.468 314 A N 2.388 125.370 122.820 0.269 0.000 2.303 314 A HA 0.769 5.087 4.320 -0.003 0.000 0.317 314 A C -0.677 176.881 177.584 -0.044 0.000 1.149 314 A CA -0.756 51.297 52.037 0.026 0.000 0.822 314 A CB 0.847 19.842 19.000 -0.008 0.000 1.131 314 A HN 0.817 nan 8.150 nan 0.000 0.493 315 R N 2.063 122.445 120.500 -0.196 0.000 2.513 315 R HA 0.239 4.577 4.340 -0.003 0.000 0.301 315 R C -1.396 174.796 176.300 -0.179 0.000 0.968 315 R CA -0.561 55.446 56.100 -0.154 0.000 0.872 315 R CB 1.176 31.389 30.300 -0.145 0.000 1.177 315 R HN 0.842 nan 8.270 nan 0.000 0.444 316 D N 5.181 125.491 120.400 -0.151 0.000 2.383 316 D HA 0.021 4.660 4.640 -0.003 0.000 0.252 316 D C 1.207 177.432 176.300 -0.125 0.000 1.166 316 D CA -0.012 53.907 54.000 -0.135 0.000 0.879 316 D CB 1.116 41.841 40.800 -0.125 0.000 1.164 316 D HN 0.627 nan 8.370 nan 0.000 0.462 317 L N 2.950 124.128 121.223 -0.074 0.000 2.201 317 L HA -0.150 4.189 4.340 -0.003 0.000 0.212 317 L C 2.381 179.292 176.870 0.068 0.000 1.105 317 L CA 1.270 56.107 54.840 -0.004 0.000 0.775 317 L CB -0.469 41.594 42.059 0.006 0.000 0.913 317 L HN 0.520 nan 8.230 nan 0.000 0.440 318 T N -5.014 109.561 114.554 0.035 0.000 3.033 318 T HA -0.031 4.318 4.350 -0.003 0.000 0.248 318 T C 1.929 176.697 174.700 0.113 0.000 1.040 318 T CA 0.645 62.806 62.100 0.103 0.000 1.133 318 T CB -0.041 68.863 68.868 0.059 0.000 0.895 318 T HN 0.308 nan 8.240 nan 0.000 0.465 319 S N 0.516 116.177 115.700 -0.066 0.000 2.486 319 S HA 0.424 4.893 4.470 -0.003 0.000 0.220 319 S C 2.156 176.314 174.600 -0.737 0.000 1.011 319 S CA 0.752 58.859 58.200 -0.156 0.000 0.921 319 S CB -0.623 62.504 63.200 -0.121 0.000 0.785 319 S HN 1.291 nan 8.310 nan 0.000 0.517 320 G N 1.443 109.700 108.800 -0.906 0.000 2.212 320 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.266 320 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.266 320 G C 0.081 174.675 174.900 -0.510 0.000 0.978 320 G CA 0.570 44.932 45.100 -1.228 0.000 0.632 320 G HN 0.614 nan 8.290 nan 0.000 0.537 321 K N -0.046 120.138 120.400 -0.361 0.000 2.168 321 K HA 0.631 4.949 4.320 -0.003 0.000 0.258 321 K C 0.570 177.092 176.600 -0.129 0.000 1.010 321 K CA -0.151 56.018 56.287 -0.198 0.000 0.929 321 K CB 0.727 33.131 32.500 -0.160 0.000 0.998 321 K HN 0.273 nan 8.250 nan 0.000 0.479 322 L N 0.517 121.671 121.223 -0.115 0.000 2.322 322 L HA 0.470 4.809 4.340 -0.003 0.000 0.269 322 L C -0.200 176.655 176.870 -0.025 0.000 1.012 322 L CA -0.811 53.967 54.840 -0.103 0.000 0.815 322 L CB 1.926 43.810 42.059 -0.292 0.000 1.295 322 L HN 0.727 nan 8.230 nan 0.000 0.438 323 S N 1.103 116.858 115.700 0.092 0.000 2.546 323 S HA 0.493 4.961 4.470 -0.003 0.000 0.272 323 S C -1.010 173.738 174.600 0.247 0.000 1.140 323 S CA -0.810 57.469 58.200 0.133 0.000 0.920 323 S CB 1.765 64.998 63.200 0.055 0.000 1.083 323 S HN 0.490 nan 8.310 nan 0.000 0.476 324 L N 3.127 124.479 121.223 0.215 0.000 2.525 324 L HA 0.362 4.701 4.340 -0.003 0.000 0.278 324 L C 0.115 177.010 176.870 0.041 0.000 1.218 324 L CA 0.470 55.365 54.840 0.091 0.000 0.878 324 L CB -0.120 41.955 42.059 0.026 0.000 1.127 324 L HN 0.982 nan 8.230 nan 0.000 0.492 325 L N 2.508 123.728 121.223 -0.004 0.000 2.586 325 L HA 0.345 4.683 4.340 -0.003 0.000 0.204 325 L C 0.282 177.140 176.870 -0.021 0.000 1.053 325 L CA -0.006 54.849 54.840 0.025 0.000 0.856 325 L CB 0.263 42.379 42.059 0.095 0.000 1.192 325 L HN 0.712 nan 8.230 nan 0.000 0.484 326 Q N 0.787 120.544 119.800 -0.072 0.000 2.353 326 Q HA 0.370 4.708 4.340 -0.003 0.000 0.275 326 Q C -1.705 174.221 176.000 -0.125 0.000 1.029 326 Q CA -0.675 55.081 55.803 -0.078 0.000 0.848 326 Q CB 2.699 31.403 28.738 -0.056 0.000 1.390 326 Q HN 0.117 nan 8.270 nan 0.000 0.401 327 K N 1.223 121.560 120.400 -0.105 0.000 2.372 327 K HA 0.550 4.868 4.320 -0.003 0.000 0.251 327 K C -0.909 175.635 176.600 -0.093 0.000 1.055 327 K CA -0.545 55.672 56.287 -0.115 0.000 0.879 327 K CB 1.148 33.584 32.500 -0.107 0.000 1.384 327 K HN 0.542 nan 8.250 nan 0.000 0.465 328 D N -0.395 119.949 120.400 -0.094 0.000 2.772 328 D HA -0.116 4.522 4.640 -0.003 0.000 0.233 328 D C -0.742 175.497 176.300 -0.101 0.000 1.143 328 D CA 0.656 54.603 54.000 -0.089 0.000 0.700 328 D CB -1.374 39.383 40.800 -0.071 0.000 1.076 328 D HN 0.305 nan 8.370 nan 0.000 0.430 329 V N 1.190 121.032 119.914 -0.121 0.000 2.408 329 V HA 0.125 4.243 4.120 -0.003 0.000 0.267 329 V C 1.079 177.059 176.094 -0.191 0.000 1.047 329 V CA -0.057 62.160 62.300 -0.137 0.000 0.937 329 V CB 1.553 33.296 31.823 -0.134 0.000 0.999 329 V HN 0.077 nan 8.190 nan 0.000 0.472 330 T N 5.500 119.944 114.554 -0.184 0.000 2.799 330 T HA 0.332 4.680 4.350 -0.003 0.000 0.296 330 T C -0.102 174.389 174.700 -0.349 0.000 0.947 330 T CA 0.025 61.989 62.100 -0.226 0.000 1.141 330 T CB 0.499 69.261 68.868 -0.177 0.000 0.891 330 T HN 0.412 nan 8.240 nan 0.000 0.533 331 V N 7.661 127.329 119.914 -0.410 0.000 2.498 331 V HA 0.288 4.407 4.120 -0.003 0.000 0.283 331 V C -2.241 173.598 176.094 -0.426 0.000 1.015 331 V CA -1.979 59.971 62.300 -0.583 0.000 0.867 331 V CB 1.863 33.221 31.823 -0.774 0.000 1.025 331 V HN 0.697 nan 8.190 nan 0.000 0.441 332 P HA 0.110 nan 4.420 nan 0.000 0.266 332 P C 0.231 177.465 177.300 -0.110 0.000 1.215 332 P CA 0.610 63.565 63.100 -0.243 0.000 0.763 332 P CB 0.433 32.001 31.700 -0.220 0.000 0.806 333 E N 0.400 120.577 120.200 -0.039 0.000 2.440 333 E HA -0.199 4.149 4.350 -0.003 0.000 0.246 333 E C 0.793 177.454 176.600 0.102 0.000 1.165 333 E CA 0.447 56.885 56.400 0.062 0.000 0.726 333 E CB -1.872 27.906 29.700 0.130 0.000 1.271 333 E HN 0.738 nan 8.360 nan 0.000 0.397 334 G N 0.598 109.408 108.800 0.017 0.000 2.340 334 G HA2 0.291 4.249 3.960 -0.003 0.000 0.245 334 G HA3 0.291 4.249 3.960 -0.003 0.000 0.245 334 G C 0.893 175.873 174.900 0.133 0.000 1.294 334 G CA 0.215 45.339 45.100 0.039 0.000 0.896 334 G HN 0.506 nan 8.290 nan 0.000 0.522 335 V N -1.141 118.869 119.914 0.160 0.000 3.440 335 V HA 0.406 4.524 4.120 -0.003 0.000 0.301 335 V C 0.219 176.417 176.094 0.173 0.000 1.555 335 V CA -0.413 62.007 62.300 0.200 0.000 1.095 335 V CB -0.384 31.583 31.823 0.240 0.000 0.936 335 V HN 0.839 nan 8.190 nan 0.000 0.452 336 C N 0.615 119.984 119.300 0.115 0.000 2.811 336 C HA 0.796 5.254 4.460 -0.003 0.000 0.352 336 C C -0.822 174.172 174.990 0.006 0.000 1.098 336 C CA -0.157 58.854 59.018 -0.012 0.000 1.295 336 C CB 1.236 28.854 27.740 -0.204 0.000 1.758 336 C HN 0.330 nan 8.230 nan 0.000 0.488 337 V N 6.088 125.974 119.914 -0.047 0.000 2.378 337 V HA 0.649 4.767 4.120 -0.003 0.000 0.288 337 V C -0.207 175.756 176.094 -0.218 0.000 1.016 337 V CA -0.344 61.890 62.300 -0.109 0.000 0.840 337 V CB 1.491 33.322 31.823 0.013 0.000 0.994 337 V HN 0.757 nan 8.190 nan 0.000 0.431 338 R N 4.949 125.237 120.500 -0.354 0.000 2.407 338 R HA 0.483 4.822 4.340 -0.003 0.000 0.298 338 R C -1.255 174.877 176.300 -0.280 0.000 1.166 338 R CA -0.460 55.489 56.100 -0.252 0.000 1.006 338 R CB 0.270 30.427 30.300 -0.239 0.000 1.145 338 R HN 0.424 nan 8.270 nan 0.000 0.538 339 F N 3.361 123.224 119.950 -0.146 0.000 2.418 339 F HA 0.235 4.760 4.527 -0.004 0.000 0.341 339 F C 0.804 176.544 175.800 -0.101 0.000 1.120 339 F CA -0.192 57.732 58.000 -0.128 0.000 1.232 339 F CB 0.680 39.637 39.000 -0.072 0.000 1.175 339 F HN 0.123 nan 8.300 nan 0.000 0.569 340 L N 2.776 124.062 121.223 0.105 0.000 2.417 340 L HA 0.189 4.527 4.340 -0.003 0.000 0.268 340 L C 0.266 177.184 176.870 0.081 0.000 1.158 340 L CA 0.046 54.913 54.840 0.045 0.000 0.819 340 L CB 0.741 42.805 42.059 0.007 0.000 1.112 340 L HN 0.618 nan 8.230 nan 0.000 0.458 341 E N 0.000 120.229 120.200 0.048 0.000 2.725 341 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 341 E CA 0.000 56.421 56.400 0.035 0.000 0.976 341 E CB 0.000 29.725 29.700 0.042 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440