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 3a06_1_A DATA FIRST_RESID 3 DATA SEQUENCE ERTLVILGAT GSIGTQTLDV LKKVKGIRLI GISFHSNLEL AFKIVKEFNV DATA SEQUENCE KNVAITGDVE FEDSSINVWK GSHSIEEMLE ALKPDITMVA VSGFSGLRAV DATA SEQUENCE LASLEHSKRV CLANKESLVC GGFLVKKKLK EKGTELIPVD SEHSAIFQVM DATA SEQUENCE EPEVEKVVLT ASGGALRDWK ISKIDRARPE DVLKHPVWNM GARITVDSAT DATA SEQUENCE MVNKAFEVLE AMELFELPFE KIEVKIHREG LVHGAVVLPD GNVKMVVSPP DATA SEQUENCE DMRIPISYAL FYPRRVALEP FFLRTISLSF EDPDPEKYPA FFLLKEIKDS DATA SEQUENCE YALRTAFNAA DEVAVEAFLK GRIRFGGIHR VIEKTLEEFQ GYPQPRTLDD DATA SEQUENCE VERIHFEAIK KAERVTEWLS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.011 0.000 1.382 3 E CA 0.000 56.418 56.400 0.030 0.000 0.976 3 E CB 0.000 29.722 29.700 0.037 0.000 0.812 4 R N 0.912 121.410 120.500 -0.004 0.000 2.349 4 R HA 0.359 4.698 4.340 -0.002 0.000 0.299 4 R C -0.083 176.193 176.300 -0.040 0.000 1.027 4 R CA -0.295 55.785 56.100 -0.033 0.000 0.958 4 R CB 1.003 31.264 30.300 -0.065 0.000 1.047 4 R HN 0.502 nan 8.270 nan 0.000 0.468 5 T N 0.555 115.086 114.554 -0.038 0.000 2.909 5 T HA 0.461 4.810 4.350 -0.002 0.000 0.289 5 T C -0.291 174.371 174.700 -0.063 0.000 1.005 5 T CA -0.805 61.273 62.100 -0.037 0.000 1.084 5 T CB 1.093 69.945 68.868 -0.028 0.000 0.975 5 T HN 0.276 nan 8.240 nan 0.000 0.509 6 L N 2.528 123.713 121.223 -0.063 0.000 2.408 6 L HA 0.772 5.111 4.340 -0.002 0.000 0.268 6 L C -1.305 175.515 176.870 -0.084 0.000 0.986 6 L CA -0.824 53.964 54.840 -0.087 0.000 0.820 6 L CB 2.269 44.268 42.059 -0.099 0.000 1.303 6 L HN 0.658 nan 8.230 nan 0.000 0.411 7 V N 5.937 125.791 119.914 -0.099 0.000 2.495 7 V HA 0.505 4.624 4.120 -0.002 0.000 0.298 7 V C -0.200 175.827 176.094 -0.111 0.000 1.031 7 V CA -0.376 61.861 62.300 -0.106 0.000 0.871 7 V CB 1.776 33.526 31.823 -0.122 0.000 0.988 7 V HN 0.611 nan 8.190 nan 0.000 0.432 8 I N 6.024 126.527 120.570 -0.110 0.000 2.328 8 I HA 0.383 4.552 4.170 -0.002 0.000 0.287 8 I C -0.432 175.629 176.117 -0.092 0.000 1.012 8 I CA -0.285 60.950 61.300 -0.108 0.000 1.195 8 I CB 1.173 39.100 38.000 -0.122 0.000 1.350 8 I HN 0.334 nan 8.210 nan 0.000 0.464 9 L N 6.140 127.307 121.223 -0.094 0.000 2.276 9 L HA 0.489 4.828 4.340 -0.002 0.000 0.286 9 L C 1.030 177.861 176.870 -0.064 0.000 1.061 9 L CA -0.363 54.426 54.840 -0.085 0.000 0.807 9 L CB 1.051 43.046 42.059 -0.107 0.000 1.177 9 L HN 0.931 nan 8.230 nan 0.000 0.429 10 G N 2.412 111.195 108.800 -0.030 0.000 2.291 10 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.271 10 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.271 10 G C 0.787 175.685 174.900 -0.003 0.000 1.099 10 G CA 0.145 45.242 45.100 -0.004 0.000 0.919 10 G HN 0.903 nan 8.290 nan 0.000 0.496 11 A N -0.402 122.420 122.820 0.004 0.000 2.121 11 A HA 0.237 4.556 4.320 -0.002 0.000 0.218 11 A C 2.428 179.993 177.584 -0.032 0.000 1.154 11 A CA 2.438 54.451 52.037 -0.040 0.000 0.679 11 A CB -0.360 18.596 19.000 -0.072 0.000 0.795 11 A HN 1.604 nan 8.150 nan 0.000 0.458 12 T N -3.372 111.191 114.554 0.014 0.000 3.107 12 T HA 0.396 4.745 4.350 -0.002 0.000 0.249 12 T C 0.976 175.691 174.700 0.024 0.000 1.096 12 T CA 0.368 62.475 62.100 0.011 0.000 1.012 12 T CB 0.068 68.956 68.868 0.034 0.000 0.977 12 T HN 0.350 nan 8.240 nan 0.000 0.527 13 G N 0.577 109.388 108.800 0.018 0.000 2.532 13 G HA2 0.403 4.361 3.960 -0.002 0.000 0.291 13 G HA3 0.403 4.361 3.960 -0.002 0.000 0.291 13 G C 0.969 175.871 174.900 0.003 0.000 1.349 13 G CA -0.006 45.102 45.100 0.014 0.000 1.038 13 G HN 0.140 nan 8.290 nan 0.000 0.518 14 S N -1.202 114.499 115.700 0.002 0.000 2.348 14 S HA -0.146 4.322 4.470 -0.002 0.000 0.221 14 S C 2.368 176.964 174.600 -0.007 0.000 1.033 14 S CA 1.199 59.399 58.200 0.001 0.000 1.010 14 S CB -0.353 62.846 63.200 -0.001 0.000 0.891 14 S HN 0.350 nan 8.310 nan 0.000 0.442 15 I N 1.870 122.427 120.570 -0.022 0.000 2.226 15 I HA -0.066 4.102 4.170 -0.002 0.000 0.245 15 I C 2.753 178.851 176.117 -0.033 0.000 1.100 15 I CA 1.466 62.748 61.300 -0.030 0.000 1.374 15 I CB -2.194 35.778 38.000 -0.047 0.000 1.057 15 I HN 0.472 nan 8.210 nan 0.000 0.413 16 G N 1.038 109.815 108.800 -0.038 0.000 2.446 16 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.217 16 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.217 16 G C 1.693 176.556 174.900 -0.061 0.000 1.168 16 G CA 1.750 46.817 45.100 -0.055 0.000 0.771 16 G HN 0.487 nan 8.290 nan 0.000 0.551 17 T N -1.635 112.898 114.554 -0.034 0.000 2.951 17 T HA -0.002 4.347 4.350 -0.002 0.000 0.268 17 T C 2.214 176.912 174.700 -0.002 0.000 1.073 17 T CA 1.354 63.440 62.100 -0.023 0.000 1.134 17 T CB -0.203 68.668 68.868 0.005 0.000 0.884 17 T HN 0.390 nan 8.240 nan 0.000 0.479 18 Q N 0.726 120.528 119.800 0.004 0.000 2.167 18 Q HA -0.057 4.281 4.340 -0.002 0.000 0.202 18 Q C 2.532 178.544 176.000 0.020 0.000 0.970 18 Q CA 1.726 57.541 55.803 0.021 0.000 0.855 18 Q CB -0.446 28.307 28.738 0.024 0.000 0.911 18 Q HN 0.581 nan 8.270 nan 0.000 0.438 19 T N 1.650 116.199 114.554 -0.009 0.000 2.708 19 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 19 T C 1.890 176.576 174.700 -0.022 0.000 1.037 19 T CA 0.986 63.077 62.100 -0.016 0.000 1.146 19 T CB -0.291 68.543 68.868 -0.056 0.000 0.865 19 T HN 0.190 nan 8.240 nan 0.000 0.435 20 L N 0.857 122.028 121.223 -0.088 0.000 2.043 20 L HA -0.179 4.159 4.340 -0.002 0.000 0.212 20 L C 2.557 179.496 176.870 0.115 0.000 1.075 20 L CA 1.576 56.343 54.840 -0.122 0.000 0.752 20 L CB -0.661 41.242 42.059 -0.260 0.000 0.891 20 L HN 0.244 nan 8.230 nan 0.000 0.432 21 D N -0.293 120.166 120.400 0.099 0.000 2.123 21 D HA -0.162 4.476 4.640 -0.002 0.000 0.196 21 D C 2.147 178.520 176.300 0.121 0.000 0.992 21 D CA 0.969 55.042 54.000 0.122 0.000 0.833 21 D CB 0.143 40.994 40.800 0.085 0.000 0.954 21 D HN 0.009 nan 8.370 nan 0.000 0.455 22 V N 0.375 120.355 119.914 0.111 0.000 2.343 22 V HA -0.213 3.905 4.120 -0.002 0.000 0.247 22 V C 2.524 178.720 176.094 0.171 0.000 1.051 22 V CA 1.172 63.551 62.300 0.131 0.000 1.036 22 V CB -0.448 31.466 31.823 0.152 0.000 0.654 22 V HN 0.335 nan 8.190 nan 0.000 0.451 23 L N -0.460 120.877 121.223 0.190 0.000 2.127 23 L HA -0.202 4.136 4.340 -0.002 0.000 0.211 23 L C 2.507 179.508 176.870 0.218 0.000 1.089 23 L CA 1.565 56.545 54.840 0.233 0.000 0.757 23 L CB -0.629 41.575 42.059 0.243 0.000 0.899 23 L HN 0.319 nan 8.230 nan 0.000 0.434 24 K N 0.197 120.721 120.400 0.206 0.000 2.283 24 K HA -0.128 4.190 4.320 -0.002 0.000 0.202 24 K C 1.814 178.463 176.600 0.080 0.000 1.048 24 K CA 0.986 57.352 56.287 0.131 0.000 0.948 24 K CB 0.046 32.617 32.500 0.118 0.000 0.742 24 K HN 0.323 nan 8.250 nan 0.000 0.458 25 K N 0.234 120.680 120.400 0.076 0.000 2.352 25 K HA 0.085 4.404 4.320 -0.002 0.000 0.194 25 K C 0.120 176.715 176.600 -0.009 0.000 1.038 25 K CA 0.041 56.347 56.287 0.032 0.000 1.023 25 K CB 1.142 33.660 32.500 0.030 0.000 0.840 25 K HN -0.104 nan 8.250 nan 0.000 0.519 26 V N 1.153 121.065 119.914 -0.003 0.000 2.932 26 V HA 0.327 4.446 4.120 -0.002 0.000 0.307 26 V C -1.844 174.258 176.094 0.014 0.000 1.147 26 V CA -0.942 61.294 62.300 -0.108 0.000 0.951 26 V CB 1.960 33.541 31.823 -0.403 0.000 1.031 26 V HN -0.006 nan 8.190 nan 0.000 0.426 27 K N 3.526 123.926 120.400 0.000 0.000 2.106 27 K HA 0.850 5.168 4.320 -0.002 0.000 0.246 27 K C 0.738 177.451 176.600 0.188 0.000 0.987 27 K CA 0.080 56.424 56.287 0.094 0.000 0.904 27 K CB 1.613 34.142 32.500 0.050 0.000 1.071 27 K HN 1.356 nan 8.250 nan 0.000 0.453 28 G N 0.369 109.288 108.800 0.197 0.000 2.205 28 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.180 28 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.180 28 G C -0.362 174.637 174.900 0.165 0.000 1.004 28 G CA -0.614 44.608 45.100 0.203 0.000 0.670 28 G HN 0.311 nan 8.290 nan 0.000 0.496 29 I N 0.370 121.035 120.570 0.157 0.000 2.545 29 I HA 0.654 4.823 4.170 -0.002 0.000 0.292 29 I C 0.009 176.163 176.117 0.062 0.000 1.040 29 I CA -1.328 59.996 61.300 0.041 0.000 1.068 29 I CB 1.856 39.819 38.000 -0.063 0.000 1.251 29 I HN 0.170 nan 8.210 nan 0.000 0.424 30 R N 4.787 125.307 120.500 0.033 0.000 2.343 30 R HA 0.528 4.867 4.340 -0.002 0.000 0.320 30 R C -1.294 175.025 176.300 0.031 0.000 0.956 30 R CA -0.585 55.545 56.100 0.051 0.000 0.836 30 R CB 1.037 31.363 30.300 0.044 0.000 1.151 30 R HN 0.523 nan 8.270 nan 0.000 0.450 31 L N 6.915 128.171 121.223 0.054 0.000 2.361 31 L HA 0.282 4.620 4.340 -0.002 0.000 0.278 31 L C 0.454 177.343 176.870 0.032 0.000 1.113 31 L CA 0.486 55.336 54.840 0.017 0.000 0.849 31 L CB 0.592 42.648 42.059 -0.005 0.000 1.155 31 L HN 0.922 nan 8.230 nan 0.000 0.452 32 I N 1.514 122.086 120.570 0.003 0.000 4.181 32 I HA 0.627 4.795 4.170 -0.002 0.000 0.331 32 I C 0.665 176.787 176.117 0.007 0.000 1.312 32 I CA 0.090 61.399 61.300 0.015 0.000 1.146 32 I CB 0.302 38.305 38.000 0.005 0.000 1.074 32 I HN 0.601 nan 8.210 nan 0.000 0.402 33 G N 2.289 111.074 108.800 -0.026 0.000 2.673 33 G HA2 0.653 4.612 3.960 -0.002 0.000 0.292 33 G HA3 0.653 4.612 3.960 -0.002 0.000 0.292 33 G C -1.421 173.441 174.900 -0.063 0.000 1.450 33 G CA -0.624 44.454 45.100 -0.036 0.000 0.837 33 G HN 0.354 nan 8.290 nan 0.000 0.505 34 I N -1.586 118.952 120.570 -0.053 0.000 3.074 34 I HA 0.935 5.103 4.170 -0.002 0.000 0.310 34 I C -0.295 175.802 176.117 -0.033 0.000 1.153 34 I CA -1.132 60.137 61.300 -0.051 0.000 0.993 34 I CB 2.513 40.487 38.000 -0.042 0.000 1.237 34 I HN 0.712 nan 8.210 nan 0.000 0.443 35 S N 2.441 118.132 115.700 -0.015 0.000 2.542 35 S HA 0.892 5.360 4.470 -0.002 0.000 0.293 35 S C -0.862 173.804 174.600 0.109 0.000 1.089 35 S CA -0.516 57.673 58.200 -0.019 0.000 0.961 35 S CB 1.808 64.956 63.200 -0.087 0.000 1.062 35 S HN 0.987 nan 8.310 nan 0.000 0.483 36 F N -0.200 119.703 119.950 -0.077 0.000 2.715 36 F HA 0.716 5.242 4.527 -0.003 0.000 0.318 36 F C 0.409 176.234 175.800 0.041 0.000 1.141 36 F CA -1.021 56.965 58.000 -0.023 0.000 0.950 36 F CB 0.575 39.550 39.000 -0.042 0.000 1.374 36 F HN 0.710 nan 8.300 nan 0.000 0.477 37 H N 0.070 119.136 119.070 -0.008 0.000 2.332 37 H HA 0.255 4.810 4.556 -0.002 0.000 0.316 37 H C 1.460 176.768 175.328 -0.034 0.000 1.069 37 H CA 2.481 58.473 56.048 -0.093 0.000 1.484 37 H CB 0.450 30.214 29.762 0.003 0.000 1.496 37 H HN 0.648 nan 8.280 nan 0.000 0.623 38 S N -1.555 114.257 115.700 0.187 0.000 2.684 38 S HA 0.104 4.573 4.470 -0.002 0.000 0.268 38 S C 0.459 175.247 174.600 0.312 0.000 1.075 38 S CA -0.394 57.905 58.200 0.165 0.000 1.184 38 S CB -0.217 63.014 63.200 0.052 0.000 1.129 38 S HN 0.267 nan 8.310 nan 0.000 0.630 39 N N 2.444 121.349 118.700 0.341 0.000 2.892 39 N HA 0.170 4.908 4.740 -0.002 0.000 0.300 39 N C 0.713 176.244 175.510 0.035 0.000 1.211 39 N CA -0.137 53.019 53.050 0.176 0.000 1.158 39 N CB -0.054 38.500 38.487 0.113 0.000 1.455 39 N HN 0.419 nan 8.380 nan 0.000 0.524 40 L N 1.935 123.241 121.223 0.138 0.000 2.042 40 L HA -0.126 4.212 4.340 -0.002 0.000 0.210 40 L C 2.185 179.135 176.870 0.133 0.000 1.076 40 L CA 1.709 56.602 54.840 0.089 0.000 0.749 40 L CB -0.280 41.948 42.059 0.282 0.000 0.893 40 L HN 0.535 nan 8.230 nan 0.000 0.432 41 E N -0.914 119.385 120.200 0.165 0.000 2.058 41 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 41 E C 2.157 178.828 176.600 0.119 0.000 0.997 41 E CA 1.595 58.098 56.400 0.172 0.000 0.801 41 E CB -0.209 29.551 29.700 0.101 0.000 0.746 41 E HN 0.395 nan 8.360 nan 0.000 0.450 42 L N 0.701 121.944 121.223 0.034 0.000 2.056 42 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 42 L C 2.263 179.094 176.870 -0.064 0.000 1.078 42 L CA 2.097 56.938 54.840 0.002 0.000 0.749 42 L CB -0.874 41.181 42.059 -0.007 0.000 0.901 42 L HN 0.184 nan 8.230 nan 0.000 0.433 43 A N -0.823 121.834 122.820 -0.271 0.000 1.917 43 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 43 A C 2.165 179.654 177.584 -0.158 0.000 1.182 43 A CA 2.122 53.870 52.037 -0.483 0.000 0.633 43 A CB -1.148 16.995 19.000 -1.427 0.000 0.819 43 A HN 0.449 nan 8.150 nan 0.000 0.448 44 F N 0.340 120.283 119.950 -0.012 0.000 2.095 44 F HA -0.154 4.372 4.527 -0.003 0.000 0.298 44 F C 2.373 178.205 175.800 0.053 0.000 1.104 44 F CA 1.897 59.934 58.000 0.062 0.000 1.232 44 F CB -0.296 38.697 39.000 -0.011 0.000 0.987 44 F HN 0.156 nan 8.300 nan 0.000 0.475 45 K N 0.082 120.619 120.400 0.229 0.000 2.074 45 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 45 K C 2.086 178.794 176.600 0.180 0.000 1.048 45 K CA 1.929 58.312 56.287 0.160 0.000 0.926 45 K CB -0.592 31.977 32.500 0.115 0.000 0.713 45 K HN 0.300 nan 8.250 nan 0.000 0.444 46 I N 0.584 121.246 120.570 0.153 0.000 2.202 46 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 46 I C 2.310 178.578 176.117 0.251 0.000 1.091 46 I CA 0.929 62.352 61.300 0.204 0.000 1.368 46 I CB -0.275 37.740 38.000 0.025 0.000 1.058 46 I HN -0.086 nan 8.210 nan 0.000 0.410 47 V N 0.743 120.760 119.914 0.171 0.000 2.407 47 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 47 V C 2.482 178.701 176.094 0.208 0.000 1.055 47 V CA 1.785 64.198 62.300 0.189 0.000 1.049 47 V CB -0.573 31.377 31.823 0.212 0.000 0.662 47 V HN 0.313 nan 8.190 nan 0.000 0.455 48 K N 0.105 120.628 120.400 0.206 0.000 2.001 48 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 48 K C 2.161 178.821 176.600 0.100 0.000 1.048 48 K CA 1.356 57.732 56.287 0.148 0.000 0.932 48 K CB -0.346 32.232 32.500 0.131 0.000 0.715 48 K HN 0.345 nan 8.250 nan 0.000 0.437 49 E N -0.848 119.417 120.200 0.108 0.000 2.110 49 E HA -0.084 4.265 4.350 -0.002 0.000 0.193 49 E C 0.921 177.383 176.600 -0.231 0.000 0.988 49 E CA 1.206 57.573 56.400 -0.055 0.000 0.804 49 E CB 0.013 29.692 29.700 -0.035 0.000 0.745 49 E HN 0.233 nan 8.360 nan 0.000 0.458 50 F N 0.143 120.119 119.950 0.042 0.000 2.695 50 F HA 0.237 4.763 4.527 -0.002 0.000 0.303 50 F C 0.213 176.038 175.800 0.041 0.000 1.091 50 F CA -0.238 57.784 58.000 0.038 0.000 1.300 50 F CB 0.211 39.229 39.000 0.031 0.000 1.071 50 F HN -0.163 nan 8.300 nan 0.000 0.578 51 N N 0.871 119.667 118.700 0.160 0.000 2.725 51 N HA -0.162 4.577 4.740 -0.002 0.000 0.251 51 N C -0.670 174.919 175.510 0.133 0.000 1.031 51 N CA 0.321 53.444 53.050 0.121 0.000 0.720 51 N CB -1.482 37.052 38.487 0.078 0.000 0.930 51 N HN 0.008 nan 8.380 nan 0.000 0.543 52 V N 0.946 120.951 119.914 0.152 0.000 2.488 52 V HA 0.110 4.228 4.120 -0.002 0.000 0.277 52 V C 1.425 177.586 176.094 0.112 0.000 1.046 52 V CA 0.064 62.436 62.300 0.119 0.000 0.986 52 V CB 1.780 33.661 31.823 0.097 0.000 0.989 52 V HN 0.101 nan 8.190 nan 0.000 0.475 53 K N 2.906 123.368 120.400 0.102 0.000 2.358 53 K HA 0.310 4.628 4.320 -0.002 0.000 0.200 53 K C -0.106 176.573 176.600 0.132 0.000 1.030 53 K CA 0.053 56.406 56.287 0.110 0.000 1.097 53 K CB 0.306 32.862 32.500 0.094 0.000 0.862 53 K HN 0.582 nan 8.250 nan 0.000 0.534 54 N N 0.653 119.436 118.700 0.139 0.000 2.430 54 N HA 0.267 5.006 4.740 -0.002 0.000 0.290 54 N C -1.271 174.326 175.510 0.145 0.000 1.063 54 N CA -0.368 52.827 53.050 0.243 0.000 0.883 54 N CB 2.896 41.528 38.487 0.242 0.000 1.465 54 N HN -0.315 nan 8.380 nan 0.000 0.493 55 V N 0.761 120.782 119.914 0.178 0.000 2.686 55 V HA 0.698 4.817 4.120 -0.002 0.000 0.306 55 V C -0.557 175.591 176.094 0.089 0.000 1.065 55 V CA -0.864 61.441 62.300 0.008 0.000 0.894 55 V CB 1.855 33.506 31.823 -0.287 0.000 1.004 55 V HN 0.782 nan 8.190 nan 0.000 0.424 56 A N 6.028 128.832 122.820 -0.028 0.000 2.287 56 A HA 0.853 5.172 4.320 -0.002 0.000 0.317 56 A C -0.655 176.783 177.584 -0.245 0.000 1.220 56 A CA -0.494 51.509 52.037 -0.057 0.000 0.835 56 A CB 0.466 19.395 19.000 -0.118 0.000 1.180 56 A HN 0.628 nan 8.150 nan 0.000 0.500 57 I N 2.424 122.827 120.570 -0.279 0.000 2.359 57 I HA 0.361 4.530 4.170 -0.002 0.000 0.294 57 I C 0.762 176.707 176.117 -0.287 0.000 0.987 57 I CA -0.071 60.928 61.300 -0.502 0.000 1.225 57 I CB 0.826 38.577 38.000 -0.415 0.000 1.366 57 I HN 0.600 nan 8.210 nan 0.000 0.466 58 T N 3.589 117.963 114.554 -0.300 0.000 2.955 58 T HA 0.250 4.599 4.350 -0.002 0.000 0.251 58 T C 0.811 175.460 174.700 -0.085 0.000 1.002 58 T CA 0.235 62.278 62.100 -0.094 0.000 0.970 58 T CB 0.580 69.443 68.868 -0.007 0.000 1.091 58 T HN 0.821 nan 8.240 nan 0.000 0.495 59 G N 0.273 108.844 108.800 -0.382 0.000 2.642 59 G HA2 0.429 4.387 3.960 -0.002 0.000 0.291 59 G HA3 0.429 4.387 3.960 -0.002 0.000 0.291 59 G C -1.206 173.516 174.900 -0.297 0.000 1.345 59 G CA -0.478 44.234 45.100 -0.646 0.000 1.043 59 G HN 0.118 nan 8.290 nan 0.000 0.528 60 D N 0.529 120.793 120.400 -0.226 0.000 2.639 60 D HA 0.369 5.008 4.640 -0.002 0.000 0.233 60 D C -0.415 175.850 176.300 -0.059 0.000 1.161 60 D CA 0.167 54.110 54.000 -0.095 0.000 1.003 60 D CB 1.185 41.958 40.800 -0.045 0.000 1.034 60 D HN 0.102 nan 8.370 nan 0.000 0.514 61 V N 0.930 120.814 119.914 -0.050 0.000 3.130 61 V HA 0.364 4.483 4.120 -0.002 0.000 0.310 61 V C -1.389 174.748 176.094 0.072 0.000 1.158 61 V CA -0.871 61.448 62.300 0.032 0.000 1.029 61 V CB 2.734 34.608 31.823 0.086 0.000 1.057 61 V HN 0.067 nan 8.190 nan 0.000 0.436 62 E N 3.380 123.656 120.200 0.127 0.000 2.102 62 E HA 0.442 4.791 4.350 -0.002 0.000 0.263 62 E C -1.310 175.417 176.600 0.212 0.000 0.894 62 E CA 0.033 56.514 56.400 0.135 0.000 0.746 62 E CB 1.531 31.286 29.700 0.092 0.000 1.129 62 E HN 0.461 nan 8.360 nan 0.000 0.416 63 F N 2.498 122.490 119.950 0.071 0.000 2.402 63 F HA 0.454 4.980 4.527 -0.002 0.000 0.355 63 F C -0.381 175.461 175.800 0.071 0.000 1.123 63 F CA -0.368 57.675 58.000 0.072 0.000 1.021 63 F CB 0.935 39.966 39.000 0.052 0.000 1.160 63 F HN 0.229 nan 8.300 nan 0.000 0.451 64 E N 5.040 125.230 120.200 -0.017 0.000 2.343 64 E HA 0.167 4.516 4.350 -0.002 0.000 0.288 64 E C -1.430 175.172 176.600 0.005 0.000 0.907 64 E CA -0.056 56.373 56.400 0.048 0.000 0.792 64 E CB 2.263 31.994 29.700 0.051 0.000 1.275 64 E HN 0.839 nan 8.360 nan 0.000 0.402 65 D N 0.459 120.885 120.400 0.044 0.000 2.640 65 D HA 0.153 4.791 4.640 -0.002 0.000 0.120 65 D C 0.815 177.190 176.300 0.126 0.000 1.354 65 D CA 0.713 54.780 54.000 0.112 0.000 1.528 65 D CB 0.457 41.305 40.800 0.080 0.000 1.963 65 D HN 0.288 nan 8.370 nan 0.000 0.191 66 S N -1.155 114.598 115.700 0.089 0.000 2.648 66 S HA 0.098 4.567 4.470 -0.002 0.000 0.270 66 S C 1.296 175.922 174.600 0.044 0.000 1.080 66 S CA 0.678 58.910 58.200 0.053 0.000 1.159 66 S CB 0.158 63.377 63.200 0.032 0.000 1.091 66 S HN 0.238 nan 8.310 nan 0.000 0.605 67 S N 2.173 117.910 115.700 0.061 0.000 2.548 67 S HA 0.377 4.846 4.470 -0.002 0.000 0.215 67 S C 0.789 175.430 174.600 0.067 0.000 0.976 67 S CA -0.401 57.831 58.200 0.054 0.000 0.908 67 S CB -0.553 62.680 63.200 0.055 0.000 0.781 67 S HN 0.756 nan 8.310 nan 0.000 0.519 68 I N 0.485 121.113 120.570 0.097 0.000 2.525 68 I HA 0.532 4.701 4.170 -0.002 0.000 0.301 68 I C -1.414 174.730 176.117 0.046 0.000 0.992 68 I CA -0.774 60.587 61.300 0.103 0.000 1.162 68 I CB 1.175 39.278 38.000 0.171 0.000 1.332 68 I HN -0.129 nan 8.210 nan 0.000 0.458 69 N N 5.615 124.314 118.700 -0.002 0.000 2.442 69 N HA 0.270 5.009 4.740 -0.002 0.000 0.265 69 N C -0.657 174.755 175.510 -0.163 0.000 1.138 69 N CA -0.183 52.751 53.050 -0.194 0.000 0.956 69 N CB 1.760 40.071 38.487 -0.294 0.000 1.067 69 N HN 0.471 nan 8.380 nan 0.000 0.474 70 V N 3.479 123.246 119.914 -0.245 0.000 2.350 70 V HA 0.306 4.424 4.120 -0.002 0.000 0.285 70 V C -0.154 175.839 176.094 -0.168 0.000 1.014 70 V CA -0.948 61.301 62.300 -0.084 0.000 0.831 70 V CB 1.113 32.955 31.823 0.031 0.000 1.000 70 V HN 0.528 nan 8.190 nan 0.000 0.433 71 W N 3.965 125.220 121.300 -0.076 0.000 2.376 71 W HA 0.620 5.279 4.660 -0.002 0.000 0.322 71 W C 0.095 176.559 176.519 -0.092 0.000 1.160 71 W CA -0.677 56.626 57.345 -0.070 0.000 1.218 71 W CB 1.895 31.311 29.460 -0.074 0.000 1.205 71 W HN 0.457 nan 8.180 nan 0.000 0.559 72 K N 1.308 121.786 120.400 0.131 0.000 2.469 72 K HA 0.643 4.961 4.320 -0.002 0.000 0.254 72 K C 0.029 176.659 176.600 0.049 0.000 0.939 72 K CA 0.073 56.383 56.287 0.039 0.000 0.812 72 K CB 1.865 34.369 32.500 0.006 0.000 1.301 72 K HN 0.668 nan 8.250 nan 0.000 0.433 73 G N 0.802 109.612 108.800 0.018 0.000 2.582 73 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.222 73 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.222 73 G C 0.394 175.333 174.900 0.064 0.000 1.311 73 G CA -0.013 45.110 45.100 0.039 0.000 0.915 73 G HN 0.925 nan 8.290 nan 0.000 0.528 74 S N -1.496 114.270 115.700 0.110 0.000 2.453 74 S HA 0.010 4.478 4.470 -0.002 0.000 0.231 74 S C 1.341 176.019 174.600 0.130 0.000 1.005 74 S CA 2.048 60.328 58.200 0.134 0.000 0.949 74 S CB -0.081 63.236 63.200 0.195 0.000 0.774 74 S HN 0.845 nan 8.310 nan 0.000 0.510 75 H N 1.133 120.202 119.070 -0.002 0.000 2.486 75 H HA 0.420 4.974 4.556 -0.002 0.000 0.284 75 H C 1.825 177.137 175.328 -0.027 0.000 1.103 75 H CA -0.046 55.992 56.048 -0.016 0.000 1.089 75 H CB 0.261 30.022 29.762 -0.002 0.000 1.603 75 H HN 0.530 nan 8.280 nan 0.000 0.557 76 S N -0.273 115.465 115.700 0.062 0.000 2.368 76 S HA -0.155 4.314 4.470 -0.002 0.000 0.225 76 S C 2.045 176.555 174.600 -0.150 0.000 1.030 76 S CA 1.027 59.246 58.200 0.031 0.000 0.999 76 S CB -0.208 63.022 63.200 0.050 0.000 0.844 76 S HN 0.376 nan 8.310 nan 0.000 0.459 77 I N 1.999 122.476 120.570 -0.155 0.000 2.179 77 I HA -0.185 3.983 4.170 -0.002 0.000 0.242 77 I C 2.813 178.783 176.117 -0.246 0.000 1.088 77 I CA 1.734 62.907 61.300 -0.212 0.000 1.357 77 I CB -0.468 37.429 38.000 -0.171 0.000 1.051 77 I HN 0.284 nan 8.210 nan 0.000 0.409 78 E N 0.852 120.943 120.200 -0.182 0.000 2.058 78 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 78 E C 2.102 178.556 176.600 -0.242 0.000 0.997 78 E CA 1.431 57.748 56.400 -0.138 0.000 0.801 78 E CB -0.149 29.511 29.700 -0.067 0.000 0.746 78 E HN 0.486 nan 8.360 nan 0.000 0.450 79 E N 0.154 120.217 120.200 -0.228 0.000 2.072 79 E HA -0.171 4.178 4.350 -0.002 0.000 0.190 79 E C 2.158 178.342 176.600 -0.694 0.000 0.982 79 E CA 0.949 57.187 56.400 -0.270 0.000 0.803 79 E CB -0.221 29.483 29.700 0.008 0.000 0.755 79 E HN 0.285 nan 8.360 nan 0.000 0.453 80 M N 1.097 119.984 119.600 -1.187 0.000 2.082 80 M HA -0.213 4.265 4.480 -0.002 0.000 0.258 80 M C 2.188 178.000 176.300 -0.813 0.000 1.069 80 M CA 1.569 55.927 55.300 -1.570 0.000 1.102 80 M CB -0.072 31.737 32.600 -1.318 0.000 1.336 80 M HN 0.064 nan 8.290 nan 0.000 0.404 81 L N -0.176 120.708 121.223 -0.566 0.000 2.046 81 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 81 L C 2.469 179.014 176.870 -0.541 0.000 1.077 81 L CA 1.830 56.420 54.840 -0.416 0.000 0.747 81 L CB -0.847 41.072 42.059 -0.234 0.000 0.896 81 L HN 0.465 nan 8.230 nan 0.000 0.432 82 E N 0.371 120.083 120.200 -0.814 0.000 2.077 82 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 82 E C 2.193 178.594 176.600 -0.332 0.000 0.989 82 E CA 1.298 57.229 56.400 -0.782 0.000 0.800 82 E CB -0.002 29.334 29.700 -0.607 0.000 0.746 82 E HN 0.447 nan 8.360 nan 0.000 0.452 83 A N 0.447 123.101 122.820 -0.277 0.000 1.929 83 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 83 A C 2.096 179.625 177.584 -0.092 0.000 1.176 83 A CA 1.031 53.008 52.037 -0.099 0.000 0.628 83 A CB -0.327 18.705 19.000 0.053 0.000 0.816 83 A HN 0.317 nan 8.150 nan 0.000 0.444 84 L N -1.986 119.131 121.223 -0.177 0.000 2.298 84 L HA 0.060 4.399 4.340 -0.002 0.000 0.209 84 L C 0.129 176.948 176.870 -0.086 0.000 1.084 84 L CA 0.022 54.795 54.840 -0.112 0.000 0.816 84 L CB -0.205 41.765 42.059 -0.148 0.000 0.967 84 L HN 0.129 nan 8.230 nan 0.000 0.460 85 K N 0.450 120.787 120.400 -0.105 0.000 3.730 85 K HA -0.139 4.180 4.320 -0.002 0.000 0.276 85 K C -2.243 174.330 176.600 -0.045 0.000 0.904 85 K CA 0.207 56.464 56.287 -0.050 0.000 0.741 85 K CB -1.738 30.749 32.500 -0.022 0.000 1.542 85 K HN 0.284 nan 8.250 nan 0.000 0.446 86 P HA 0.074 nan 4.420 nan 0.000 0.272 86 P C 0.573 177.841 177.300 -0.053 0.000 1.223 86 P CA -0.171 62.893 63.100 -0.060 0.000 0.784 86 P CB 0.687 32.339 31.700 -0.080 0.000 0.923 87 D N 0.687 121.055 120.400 -0.053 0.000 2.144 87 D HA -0.008 4.631 4.640 -0.002 0.000 0.200 87 D C 0.770 177.027 176.300 -0.072 0.000 0.978 87 D CA 1.572 55.539 54.000 -0.055 0.000 0.833 87 D CB 0.157 40.925 40.800 -0.053 0.000 0.961 87 D HN 0.397 nan 8.370 nan 0.000 0.470 88 I N -0.321 120.196 120.570 -0.088 0.000 2.619 88 I HA 0.166 4.335 4.170 -0.002 0.000 0.292 88 I C -0.683 175.369 176.117 -0.109 0.000 1.100 88 I CA -0.388 60.846 61.300 -0.109 0.000 1.043 88 I CB 2.735 40.650 38.000 -0.143 0.000 1.239 88 I HN -0.404 nan 8.210 nan 0.000 0.420 89 T N 5.862 120.350 114.554 -0.111 0.000 2.812 89 T HA 0.463 4.811 4.350 -0.002 0.000 0.282 89 T C -0.553 174.075 174.700 -0.119 0.000 0.990 89 T CA -0.409 61.623 62.100 -0.113 0.000 0.960 89 T CB 1.393 70.196 68.868 -0.109 0.000 0.948 89 T HN 0.438 nan 8.240 nan 0.000 0.438 90 M N 4.884 124.414 119.600 -0.117 0.000 2.080 90 M HA 0.460 4.939 4.480 -0.002 0.000 0.350 90 M C -1.242 174.993 176.300 -0.110 0.000 1.173 90 M CA -0.507 54.726 55.300 -0.112 0.000 1.052 90 M CB 0.390 32.927 32.600 -0.105 0.000 1.577 90 M HN 0.297 nan 8.290 nan 0.000 0.455 91 V N 6.465 126.311 119.914 -0.113 0.000 2.270 91 V HA 0.594 4.713 4.120 -0.002 0.000 0.263 91 V C 0.588 176.618 176.094 -0.107 0.000 1.066 91 V CA -0.029 62.200 62.300 -0.118 0.000 0.857 91 V CB -0.058 31.685 31.823 -0.133 0.000 1.099 91 V HN 0.981 nan 8.190 nan 0.000 0.476 92 A N 4.361 127.124 122.820 -0.095 0.000 2.631 92 A HA 0.522 4.840 4.320 -0.002 0.000 0.294 92 A C 0.427 177.966 177.584 -0.075 0.000 1.156 92 A CA -0.177 51.812 52.037 -0.081 0.000 0.963 92 A CB 0.257 19.215 19.000 -0.069 0.000 1.202 92 A HN 0.781 nan 8.150 nan 0.000 0.523 93 V N -0.508 119.351 119.914 -0.091 0.000 2.881 93 V HA 0.641 4.759 4.120 -0.002 0.000 0.303 93 V C 0.353 176.387 176.094 -0.099 0.000 1.070 93 V CA -0.039 62.204 62.300 -0.094 0.000 1.074 93 V CB 1.005 32.758 31.823 -0.117 0.000 1.012 93 V HN 0.625 nan 8.190 nan 0.000 0.482 94 S N 2.394 118.038 115.700 -0.094 0.000 2.608 94 S HA 0.904 5.372 4.470 -0.002 0.000 0.291 94 S C 0.461 175.001 174.600 -0.100 0.000 1.146 94 S CA 0.126 58.277 58.200 -0.082 0.000 1.043 94 S CB 0.878 64.047 63.200 -0.053 0.000 1.037 94 S HN 2.775 nan 8.310 nan 0.000 0.520 95 G N 1.161 109.912 108.800 -0.082 0.000 2.660 95 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.215 95 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.215 95 G C -0.048 174.796 174.900 -0.092 0.000 1.345 95 G CA 0.073 45.136 45.100 -0.062 0.000 0.877 95 G HN 1.261 nan 8.290 nan 0.000 0.549 96 F N 1.895 121.690 119.950 -0.258 0.000 2.407 96 F HA 0.070 4.595 4.527 -0.003 0.000 0.299 96 F C 2.887 178.502 175.800 -0.308 0.000 1.097 96 F CA 2.009 59.781 58.000 -0.379 0.000 1.422 96 F CB -0.215 38.316 39.000 -0.783 0.000 1.067 96 F HN 0.789 nan 8.300 nan 0.000 0.539 97 S N -0.322 115.215 115.700 -0.272 0.000 2.440 97 S HA -0.150 4.318 4.470 -0.002 0.000 0.238 97 S C 2.391 176.788 174.600 -0.337 0.000 1.010 97 S CA 0.992 59.018 58.200 -0.290 0.000 0.972 97 S CB -1.644 61.450 63.200 -0.176 0.000 0.774 97 S HN 0.442 nan 8.310 nan 0.000 0.501 98 G N 1.577 110.186 108.800 -0.319 0.000 2.462 98 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.220 98 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.220 98 G C 1.272 175.966 174.900 -0.344 0.000 1.121 98 G CA 0.968 45.897 45.100 -0.286 0.000 0.758 98 G HN 0.498 nan 8.290 nan 0.000 0.559 99 L N 0.451 121.376 121.223 -0.498 0.000 2.005 99 L HA 0.105 4.444 4.340 -0.002 0.000 0.207 99 L C 2.821 179.452 176.870 -0.398 0.000 1.072 99 L CA 1.680 56.224 54.840 -0.493 0.000 0.744 99 L CB -0.587 41.050 42.059 -0.703 0.000 0.895 99 L HN 0.118 nan 8.230 nan 0.000 0.433 100 R N -0.648 119.610 120.500 -0.404 0.000 2.115 100 R HA -0.045 4.294 4.340 -0.002 0.000 0.230 100 R C 2.223 178.372 176.300 -0.251 0.000 1.111 100 R CA 1.052 56.972 56.100 -0.300 0.000 0.976 100 R CB -0.557 29.575 30.300 -0.280 0.000 0.870 100 R HN 0.532 nan 8.270 nan 0.000 0.445 101 A N 0.702 123.374 122.820 -0.246 0.000 1.908 101 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 101 A C 2.317 179.788 177.584 -0.189 0.000 1.181 101 A CA 1.446 53.362 52.037 -0.201 0.000 0.627 101 A CB -0.505 18.382 19.000 -0.189 0.000 0.818 101 A HN 0.114 nan 8.150 nan 0.000 0.445 102 V N 0.009 119.797 119.914 -0.209 0.000 2.358 102 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 102 V C 2.553 178.532 176.094 -0.191 0.000 1.047 102 V CA 1.816 64.000 62.300 -0.194 0.000 1.035 102 V CB -0.729 30.969 31.823 -0.208 0.000 0.658 102 V HN 0.560 nan 8.190 nan 0.000 0.452 103 L N 0.126 121.222 121.223 -0.212 0.000 2.046 103 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 103 L C 2.701 179.461 176.870 -0.183 0.000 1.077 103 L CA 1.607 56.325 54.840 -0.203 0.000 0.747 103 L CB -0.758 41.171 42.059 -0.217 0.000 0.896 103 L HN 0.366 nan 8.230 nan 0.000 0.432 104 A N -0.796 121.928 122.820 -0.159 0.000 1.930 104 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 104 A C 2.495 180.035 177.584 -0.073 0.000 1.175 104 A CA 1.861 53.840 52.037 -0.097 0.000 0.627 104 A CB -0.490 18.469 19.000 -0.068 0.000 0.815 104 A HN 0.365 nan 8.150 nan 0.000 0.443 105 S N 0.026 115.662 115.700 -0.106 0.000 2.368 105 S HA -0.078 4.391 4.470 -0.002 0.000 0.225 105 S C 1.782 176.312 174.600 -0.118 0.000 1.030 105 S CA 1.365 59.507 58.200 -0.097 0.000 0.999 105 S CB -0.435 62.694 63.200 -0.119 0.000 0.844 105 S HN 0.513 nan 8.310 nan 0.000 0.459 106 L N 0.964 122.098 121.223 -0.150 0.000 2.131 106 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 106 L C 2.638 179.394 176.870 -0.190 0.000 1.092 106 L CA 1.216 55.963 54.840 -0.155 0.000 0.759 106 L CB -0.396 41.567 42.059 -0.159 0.000 0.903 106 L HN 0.270 nan 8.230 nan 0.000 0.435 107 E N -0.701 119.331 120.200 -0.280 0.000 2.152 107 E HA -0.173 4.175 4.350 -0.002 0.000 0.192 107 E C 1.697 177.989 176.600 -0.514 0.000 0.983 107 E CA 1.196 57.320 56.400 -0.461 0.000 0.818 107 E CB 0.194 29.469 29.700 -0.708 0.000 0.758 107 E HN 0.469 nan 8.360 nan 0.000 0.467 108 H N -1.474 117.538 119.070 -0.096 0.000 2.893 108 H HA 0.405 4.959 4.556 -0.002 0.000 0.270 108 H C -0.167 175.106 175.328 -0.092 0.000 1.095 108 H CA 0.108 56.100 56.048 -0.093 0.000 1.186 108 H CB 0.815 30.510 29.762 -0.111 0.000 1.562 108 H HN -0.058 nan 8.280 nan 0.000 0.536 109 S N 0.045 115.737 115.700 -0.012 0.000 2.648 109 S HA 0.326 4.794 4.470 -0.002 0.000 0.305 109 S C 1.057 175.626 174.600 -0.051 0.000 1.094 109 S CA -0.812 57.365 58.200 -0.039 0.000 0.983 109 S CB 2.945 66.107 63.200 -0.064 0.000 1.101 109 S HN 0.131 nan 8.310 nan 0.000 0.514 110 K N 0.295 120.666 120.400 -0.049 0.000 2.262 110 K HA 0.143 4.462 4.320 -0.002 0.000 0.200 110 K C 0.772 177.340 176.600 -0.054 0.000 1.049 110 K CA 0.563 56.822 56.287 -0.045 0.000 0.979 110 K CB 0.272 32.751 32.500 -0.035 0.000 0.773 110 K HN 0.398 nan 8.250 nan 0.000 0.474 111 R N 0.931 121.390 120.500 -0.068 0.000 2.628 111 R HA 0.324 4.662 4.340 -0.002 0.000 0.288 111 R C -1.694 174.545 176.300 -0.102 0.000 0.980 111 R CA -0.416 55.634 56.100 -0.083 0.000 0.891 111 R CB 1.923 32.172 30.300 -0.084 0.000 1.188 111 R HN -0.201 nan 8.270 nan 0.000 0.450 112 V N 4.103 123.948 119.914 -0.114 0.000 2.448 112 V HA 0.361 4.480 4.120 -0.002 0.000 0.295 112 V C -0.455 175.553 176.094 -0.143 0.000 1.025 112 V CA -0.743 61.482 62.300 -0.126 0.000 0.859 112 V CB 1.607 33.353 31.823 -0.129 0.000 0.988 112 V HN 0.836 nan 8.190 nan 0.000 0.431 113 C N 6.428 125.644 119.300 -0.140 0.000 2.239 113 C HA 0.522 4.981 4.460 -0.002 0.000 0.325 113 C C 0.079 174.990 174.990 -0.131 0.000 1.231 113 C CA -0.626 58.306 59.018 -0.143 0.000 1.652 113 C CB 0.142 27.805 27.740 -0.129 0.000 2.284 113 C HN 0.697 nan 8.230 nan 0.000 0.499 114 L N 3.986 125.128 121.223 -0.136 0.000 2.255 114 L HA 0.560 4.898 4.340 -0.002 0.000 0.289 114 L C 0.802 177.613 176.870 -0.098 0.000 1.046 114 L CA 0.325 55.089 54.840 -0.126 0.000 0.816 114 L CB 0.849 42.822 42.059 -0.143 0.000 1.197 114 L HN 0.777 nan 8.230 nan 0.000 0.427 115 A N 4.035 126.799 122.820 -0.093 0.000 1.973 115 A HA 0.097 4.416 4.320 -0.002 0.000 0.210 115 A C 1.021 178.560 177.584 -0.075 0.000 1.200 115 A CA 0.041 52.033 52.037 -0.076 0.000 0.707 115 A CB -0.280 18.674 19.000 -0.077 0.000 0.862 115 A HN 0.722 nan 8.150 nan 0.000 0.461 116 N N 0.890 119.532 118.700 -0.097 0.000 2.440 116 N HA -0.000 4.738 4.740 -0.002 0.000 0.265 116 N C 0.401 175.843 175.510 -0.114 0.000 1.239 116 N CA 0.262 53.246 53.050 -0.111 0.000 0.909 116 N CB 0.655 39.056 38.487 -0.143 0.000 1.066 116 N HN 0.356 nan 8.380 nan 0.000 0.474 117 K N 3.090 123.426 120.400 -0.106 0.000 2.137 117 K HA -0.064 4.255 4.320 -0.002 0.000 0.202 117 K C 1.129 177.606 176.600 -0.205 0.000 1.052 117 K CA 0.890 57.111 56.287 -0.110 0.000 0.961 117 K CB 0.203 32.668 32.500 -0.059 0.000 0.741 117 K HN 0.497 nan 8.250 nan 0.000 0.452 118 E N 1.026 121.073 120.200 -0.254 0.000 2.160 118 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 118 E C 1.996 178.473 176.600 -0.204 0.000 0.991 118 E CA 1.658 57.897 56.400 -0.269 0.000 0.810 118 E CB -0.264 29.313 29.700 -0.206 0.000 0.742 118 E HN 0.298 nan 8.360 nan 0.000 0.466 119 S N 0.345 115.911 115.700 -0.224 0.000 2.374 119 S HA -0.187 4.281 4.470 -0.002 0.000 0.227 119 S C 1.952 176.446 174.600 -0.178 0.000 1.037 119 S CA 1.155 59.212 58.200 -0.238 0.000 1.024 119 S CB -0.469 62.587 63.200 -0.240 0.000 0.861 119 S HN 0.228 nan 8.310 nan 0.000 0.456 120 L N 0.635 121.777 121.223 -0.134 0.000 2.202 120 L HA 0.088 4.426 4.340 -0.002 0.000 0.205 120 L C 2.688 179.577 176.870 0.031 0.000 1.083 120 L CA 0.415 55.212 54.840 -0.072 0.000 0.790 120 L CB -0.597 41.407 42.059 -0.092 0.000 0.942 120 L HN 0.216 nan 8.230 nan 0.000 0.452 121 V N -0.219 119.688 119.914 -0.011 0.000 2.255 121 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 121 V C 2.474 178.658 176.094 0.150 0.000 1.051 121 V CA 2.145 64.468 62.300 0.039 0.000 1.018 121 V CB -0.460 31.295 31.823 -0.115 0.000 0.641 121 V HN 0.562 nan 8.190 nan 0.000 0.445 122 C N -0.111 119.255 119.300 0.109 0.000 2.507 122 C HA 0.330 4.789 4.460 -0.002 0.000 0.280 122 C C 2.080 177.201 174.990 0.218 0.000 1.345 122 C CA 0.430 59.575 59.018 0.212 0.000 1.736 122 C CB -0.896 26.987 27.740 0.238 0.000 2.060 122 C HN 0.662 nan 8.230 nan 0.000 0.498 123 G N -0.315 108.482 108.800 -0.006 0.000 4.238 123 G HA2 0.406 4.365 3.960 -0.002 0.000 0.292 123 G HA3 0.406 4.365 3.960 -0.002 0.000 0.292 123 G C 1.219 175.859 174.900 -0.433 0.000 1.036 123 G CA 0.718 45.624 45.100 -0.323 0.000 0.812 123 G HN 0.424 nan 8.290 nan 0.000 0.489 124 G N 1.610 110.331 108.800 -0.132 0.000 2.503 124 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.221 124 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.221 124 G C 1.592 176.393 174.900 -0.165 0.000 1.131 124 G CA 1.465 46.525 45.100 -0.066 0.000 0.756 124 G HN 0.682 nan 8.290 nan 0.000 0.572 125 F N 0.419 120.114 119.950 -0.424 0.000 2.216 125 F HA 0.117 4.642 4.527 -0.003 0.000 0.300 125 F C 2.219 177.873 175.800 -0.242 0.000 1.085 125 F CA 0.745 58.543 58.000 -0.337 0.000 1.326 125 F CB -0.479 38.220 39.000 -0.502 0.000 1.027 125 F HN 0.077 nan 8.300 nan 0.000 0.497 126 L N 0.378 120.924 121.223 -1.128 0.000 2.056 126 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 126 L C 2.585 179.220 176.870 -0.392 0.000 1.078 126 L CA 0.702 55.098 54.840 -0.740 0.000 0.749 126 L CB -0.710 40.848 42.059 -0.835 0.000 0.901 126 L HN 0.112 nan 8.230 nan 0.000 0.433 127 V N 0.156 119.857 119.914 -0.355 0.000 2.295 127 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 127 V C 2.564 178.552 176.094 -0.176 0.000 1.049 127 V CA 1.923 64.078 62.300 -0.242 0.000 1.024 127 V CB -0.551 31.138 31.823 -0.223 0.000 0.648 127 V HN 0.442 nan 8.190 nan 0.000 0.447 128 K N 0.470 120.783 120.400 -0.146 0.000 2.057 128 K HA -0.255 4.064 4.320 -0.002 0.000 0.207 128 K C 2.315 178.869 176.600 -0.076 0.000 1.049 128 K CA 1.892 58.126 56.287 -0.088 0.000 0.931 128 K CB -0.182 32.296 32.500 -0.037 0.000 0.714 128 K HN 0.396 nan 8.250 nan 0.000 0.440 129 K N 0.828 121.177 120.400 -0.084 0.000 2.026 129 K HA -0.229 4.089 4.320 -0.002 0.000 0.208 129 K C 2.139 178.687 176.600 -0.086 0.000 1.048 129 K CA 1.773 58.019 56.287 -0.068 0.000 0.929 129 K CB -0.077 32.386 32.500 -0.063 0.000 0.713 129 K HN -0.082 nan 8.250 nan 0.000 0.439 130 K N 1.138 121.466 120.400 -0.121 0.000 2.057 130 K HA -0.057 4.261 4.320 -0.002 0.000 0.207 130 K C 2.050 178.586 176.600 -0.108 0.000 1.049 130 K CA 1.157 57.370 56.287 -0.124 0.000 0.931 130 K CB -0.335 32.071 32.500 -0.156 0.000 0.714 130 K HN 0.184 nan 8.250 nan 0.000 0.440 131 L N 0.422 121.581 121.223 -0.107 0.000 2.042 131 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 131 L C 2.512 179.342 176.870 -0.067 0.000 1.076 131 L CA 1.693 56.480 54.840 -0.089 0.000 0.749 131 L CB -0.341 41.665 42.059 -0.089 0.000 0.893 131 L HN 0.247 nan 8.230 nan 0.000 0.432 132 K N -0.033 120.332 120.400 -0.058 0.000 2.025 132 K HA -0.196 4.122 4.320 -0.002 0.000 0.207 132 K C 1.938 178.513 176.600 -0.043 0.000 1.049 132 K CA 1.494 57.756 56.287 -0.042 0.000 0.933 132 K CB 0.071 32.552 32.500 -0.032 0.000 0.714 132 K HN 0.321 nan 8.250 nan 0.000 0.438 133 E N -0.018 120.151 120.200 -0.052 0.000 2.047 133 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 133 E C 1.888 178.455 176.600 -0.056 0.000 0.987 133 E CA 0.995 57.365 56.400 -0.051 0.000 0.799 133 E CB 0.166 29.831 29.700 -0.059 0.000 0.752 133 E HN 0.108 nan 8.360 nan 0.000 0.449 134 K N -0.867 119.491 120.400 -0.069 0.000 2.211 134 K HA 0.057 4.375 4.320 -0.002 0.000 0.201 134 K C 1.484 178.049 176.600 -0.059 0.000 1.052 134 K CA 0.900 57.143 56.287 -0.074 0.000 0.973 134 K CB 0.335 32.775 32.500 -0.101 0.000 0.766 134 K HN 0.304 nan 8.250 nan 0.000 0.466 135 G N 2.047 110.815 108.800 -0.054 0.000 2.148 135 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.254 135 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.254 135 G C 0.166 175.041 174.900 -0.042 0.000 0.981 135 G CA 0.775 45.851 45.100 -0.040 0.000 0.670 135 G HN 0.274 nan 8.290 nan 0.000 0.528 136 T N 0.573 115.092 114.554 -0.058 0.000 2.940 136 T HA 0.327 4.676 4.350 -0.002 0.000 0.309 136 T C 0.527 175.194 174.700 -0.055 0.000 1.056 136 T CA 0.481 62.544 62.100 -0.062 0.000 1.137 136 T CB 1.480 70.297 68.868 -0.085 0.000 0.976 136 T HN 0.474 nan 8.240 nan 0.000 0.547 137 E N 1.580 121.752 120.200 -0.047 0.000 2.360 137 E HA 0.324 4.672 4.350 -0.002 0.000 0.269 137 E C -0.887 175.666 176.600 -0.078 0.000 1.022 137 E CA -0.395 55.980 56.400 -0.042 0.000 0.887 137 E CB 0.423 30.110 29.700 -0.023 0.000 0.990 137 E HN 0.441 nan 8.360 nan 0.000 0.426 138 L N 6.378 127.551 121.223 -0.083 0.000 2.376 138 L HA 0.498 4.837 4.340 -0.002 0.000 0.275 138 L C -1.378 175.385 176.870 -0.179 0.000 0.987 138 L CA -0.404 54.359 54.840 -0.128 0.000 0.828 138 L CB 0.994 42.977 42.059 -0.128 0.000 1.249 138 L HN 0.537 nan 8.230 nan 0.000 0.409 139 I N 6.827 127.240 120.570 -0.261 0.000 2.406 139 I HA 0.457 4.626 4.170 -0.002 0.000 0.290 139 I C -2.202 173.724 176.117 -0.319 0.000 0.999 139 I CA -2.034 58.995 61.300 -0.451 0.000 1.124 139 I CB 2.019 39.674 38.000 -0.575 0.000 1.289 139 I HN 0.440 nan 8.210 nan 0.000 0.441 140 P HA 0.086 nan 4.420 nan 0.000 0.275 140 P C 0.372 177.621 177.300 -0.085 0.000 1.227 140 P CA -0.112 62.910 63.100 -0.131 0.000 0.781 140 P CB 2.028 33.720 31.700 -0.014 0.000 0.906 141 V N 0.990 120.873 119.914 -0.052 0.000 3.263 141 V HA -0.009 4.109 4.120 -0.002 0.000 0.248 141 V C 1.239 177.301 176.094 -0.053 0.000 1.145 141 V CA 0.584 62.857 62.300 -0.045 0.000 1.107 141 V CB -0.764 31.024 31.823 -0.059 0.000 0.797 141 V HN 0.644 nan 8.190 nan 0.000 0.467 142 D N 0.607 120.986 120.400 -0.035 0.000 2.525 142 D HA -0.074 4.565 4.640 -0.002 0.000 0.235 142 D C 1.173 177.374 176.300 -0.165 0.000 1.137 142 D CA 0.519 54.447 54.000 -0.120 0.000 0.868 142 D CB 1.506 42.270 40.800 -0.060 0.000 1.180 142 D HN 0.146 nan 8.370 nan 0.000 0.465 143 S N 3.161 118.690 115.700 -0.285 0.000 2.370 143 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 143 S C 1.502 176.011 174.600 -0.151 0.000 1.033 143 S CA 1.404 59.447 58.200 -0.262 0.000 1.011 143 S CB -0.041 62.906 63.200 -0.421 0.000 0.852 143 S HN 0.569 nan 8.310 nan 0.000 0.457 144 E N 0.405 120.491 120.200 -0.189 0.000 2.072 144 E HA -0.085 4.263 4.350 -0.002 0.000 0.191 144 E C 1.771 178.351 176.600 -0.033 0.000 0.985 144 E CA 1.244 57.581 56.400 -0.105 0.000 0.801 144 E CB -0.301 29.287 29.700 -0.188 0.000 0.750 144 E HN 0.705 nan 8.360 nan 0.000 0.452 145 H N -0.895 118.241 119.070 0.109 0.000 2.470 145 H HA 0.082 4.637 4.556 -0.002 0.000 0.289 145 H C 2.058 177.534 175.328 0.247 0.000 1.033 145 H CA 0.922 57.121 56.048 0.253 0.000 1.331 145 H CB 0.180 30.076 29.762 0.222 0.000 1.414 145 H HN 0.037 nan 8.280 nan 0.000 0.545 146 S N 0.489 116.295 115.700 0.177 0.000 2.368 146 S HA -0.176 4.292 4.470 -0.002 0.000 0.225 146 S C 2.397 177.025 174.600 0.047 0.000 1.030 146 S CA 0.880 59.120 58.200 0.068 0.000 0.999 146 S CB -0.326 62.843 63.200 -0.052 0.000 0.844 146 S HN 0.506 nan 8.310 nan 0.000 0.459 147 A N 2.132 124.976 122.820 0.039 0.000 1.858 147 A HA -0.022 4.297 4.320 -0.002 0.000 0.216 147 A C 2.089 179.688 177.584 0.024 0.000 1.190 147 A CA 1.611 53.667 52.037 0.032 0.000 0.617 147 A CB -0.794 18.259 19.000 0.088 0.000 0.827 147 A HN 0.559 nan 8.150 nan 0.000 0.443 148 I N -1.286 119.298 120.570 0.023 0.000 2.208 148 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 148 I C 2.350 178.359 176.117 -0.181 0.000 1.097 148 I CA 1.294 62.496 61.300 -0.162 0.000 1.363 148 I CB -1.587 36.203 38.000 -0.350 0.000 1.051 148 I HN 0.467 nan 8.210 nan 0.000 0.413 149 F N 1.911 121.836 119.950 -0.042 0.000 2.161 149 F HA -0.269 4.257 4.527 -0.003 0.000 0.300 149 F C 2.605 178.440 175.800 0.059 0.000 1.089 149 F CA 1.715 59.804 58.000 0.148 0.000 1.282 149 F CB -0.160 39.020 39.000 0.300 0.000 1.010 149 F HN 0.153 nan 8.300 nan 0.000 0.485 150 Q N -0.595 119.313 119.800 0.181 0.000 2.297 150 Q HA -0.066 4.273 4.340 -0.002 0.000 0.204 150 Q C 1.820 177.826 176.000 0.011 0.000 0.962 150 Q CA 1.558 57.422 55.803 0.102 0.000 0.879 150 Q CB 0.094 28.835 28.738 0.005 0.000 0.947 150 Q HN 0.536 nan 8.270 nan 0.000 0.462 151 V N -3.839 116.045 119.914 -0.050 0.000 3.477 151 V HA 0.240 4.359 4.120 -0.002 0.000 0.297 151 V C 0.435 176.458 176.094 -0.118 0.000 1.433 151 V CA -0.507 61.752 62.300 -0.070 0.000 1.052 151 V CB 0.032 31.819 31.823 -0.061 0.000 0.895 151 V HN 0.104 nan 8.190 nan 0.000 0.438 152 M N 3.310 122.799 119.600 -0.186 0.000 2.252 152 M HA 0.381 4.860 4.480 -0.002 0.000 0.333 152 M C 0.018 176.235 176.300 -0.138 0.000 1.111 152 M CA 0.423 55.589 55.300 -0.223 0.000 1.140 152 M CB -0.065 32.317 32.600 -0.363 0.000 1.538 152 M HN 0.741 nan 8.290 nan 0.000 0.448 153 E N 3.773 123.909 120.200 -0.107 0.000 2.446 153 E HA 0.493 4.842 4.350 -0.002 0.000 0.276 153 E C -2.589 173.982 176.600 -0.048 0.000 0.969 153 E CA -1.843 54.517 56.400 -0.067 0.000 0.800 153 E CB 0.315 29.984 29.700 -0.052 0.000 1.341 153 E HN 0.355 nan 8.360 nan 0.000 0.460 154 P HA -0.158 nan 4.420 nan 0.000 0.217 154 P C -0.517 176.773 177.300 -0.016 0.000 1.150 154 P CA 1.295 64.387 63.100 -0.014 0.000 0.832 154 P CB 0.082 31.777 31.700 -0.010 0.000 0.787 155 E N 0.322 120.509 120.200 -0.022 0.000 2.102 155 E HA 0.420 4.768 4.350 -0.002 0.000 0.263 155 E C -0.635 175.946 176.600 -0.031 0.000 0.894 155 E CA -1.003 55.385 56.400 -0.021 0.000 0.746 155 E CB 1.347 31.037 29.700 -0.017 0.000 1.129 155 E HN -0.090 nan 8.360 nan 0.000 0.416 156 V N -0.087 119.806 119.914 -0.035 0.000 2.960 156 V HA 0.384 4.502 4.120 -0.002 0.000 0.315 156 V C 0.645 176.714 176.094 -0.041 0.000 1.087 156 V CA -0.849 61.424 62.300 -0.046 0.000 0.982 156 V CB 2.130 33.915 31.823 -0.063 0.000 1.039 156 V HN 0.661 nan 8.190 nan 0.000 0.437 157 E N 0.748 120.920 120.200 -0.047 0.000 2.099 157 E HA 0.223 4.572 4.350 -0.002 0.000 0.191 157 E C -0.034 176.534 176.600 -0.053 0.000 0.962 157 E CA 0.690 57.064 56.400 -0.044 0.000 0.826 157 E CB 0.540 30.213 29.700 -0.045 0.000 0.788 157 E HN 0.706 nan 8.360 nan 0.000 0.461 158 K N -0.475 119.885 120.400 -0.066 0.000 2.542 158 K HA 0.327 4.646 4.320 -0.002 0.000 0.259 158 K C -1.583 174.965 176.600 -0.087 0.000 0.932 158 K CA -0.428 55.813 56.287 -0.077 0.000 0.820 158 K CB 2.404 34.854 32.500 -0.083 0.000 1.345 158 K HN -0.221 nan 8.250 nan 0.000 0.432 159 V N 3.739 123.602 119.914 -0.085 0.000 2.398 159 V HA 0.487 4.605 4.120 -0.002 0.000 0.286 159 V C -0.761 175.285 176.094 -0.080 0.000 1.026 159 V CA -0.813 61.433 62.300 -0.090 0.000 0.868 159 V CB 1.670 33.447 31.823 -0.077 0.000 0.982 159 V HN 0.499 nan 8.190 nan 0.000 0.443 160 V N 6.895 126.756 119.914 -0.090 0.000 2.384 160 V HA 0.469 4.587 4.120 -0.002 0.000 0.287 160 V C -0.096 175.970 176.094 -0.046 0.000 1.020 160 V CA -0.486 61.763 62.300 -0.086 0.000 0.850 160 V CB 1.512 33.243 31.823 -0.153 0.000 0.987 160 V HN 0.605 nan 8.190 nan 0.000 0.436 161 L N 4.681 125.898 121.223 -0.010 0.000 2.325 161 L HA 0.687 5.026 4.340 -0.002 0.000 0.279 161 L C 0.572 177.461 176.870 0.032 0.000 1.054 161 L CA -0.326 54.526 54.840 0.020 0.000 0.804 161 L CB 2.049 44.132 42.059 0.039 0.000 1.200 161 L HN 0.760 nan 8.230 nan 0.000 0.436 162 T N -0.550 114.047 114.554 0.071 0.000 2.918 162 T HA 0.839 5.188 4.350 -0.002 0.000 0.286 162 T C -0.468 174.294 174.700 0.103 0.000 1.026 162 T CA -0.796 61.377 62.100 0.121 0.000 1.031 162 T CB 2.247 71.228 68.868 0.189 0.000 1.046 162 T HN 0.719 nan 8.240 nan 0.000 0.479 163 A N 1.097 123.959 122.820 0.071 0.000 2.422 163 A HA 0.660 4.978 4.320 -0.002 0.000 0.302 163 A C 1.098 178.700 177.584 0.030 0.000 1.041 163 A CA -0.311 51.730 52.037 0.008 0.000 0.708 163 A CB 1.427 20.321 19.000 -0.177 0.000 1.257 163 A HN 1.245 nan 8.150 nan 0.000 0.414 164 S N 1.352 117.091 115.700 0.066 0.000 2.399 164 S HA 0.211 4.679 4.470 -0.002 0.000 0.231 164 S C 1.568 176.136 174.600 -0.053 0.000 1.022 164 S CA 1.640 59.850 58.200 0.017 0.000 0.983 164 S CB -0.277 62.945 63.200 0.037 0.000 0.803 164 S HN 2.757 nan 8.310 nan 0.000 0.480 165 G N 0.543 109.284 108.800 -0.099 0.000 2.195 165 G HA2 0.222 4.181 3.960 -0.002 0.000 0.246 165 G HA3 0.222 4.181 3.960 -0.002 0.000 0.246 165 G C 1.143 176.054 174.900 0.019 0.000 0.984 165 G CA 0.271 45.325 45.100 -0.076 0.000 0.633 165 G HN 1.916 nan 8.290 nan 0.000 0.525 166 G N -0.905 107.844 108.800 -0.085 0.000 2.855 166 G HA2 0.286 4.245 3.960 -0.002 0.000 0.352 166 G HA3 0.286 4.245 3.960 -0.002 0.000 0.352 166 G C 1.216 176.022 174.900 -0.156 0.000 1.415 166 G CA 1.145 46.163 45.100 -0.138 0.000 0.871 166 G HN 1.903 nan 8.290 nan 0.000 0.543 167 A N -0.773 121.931 122.820 -0.193 0.000 2.032 167 A HA 0.130 4.448 4.320 -0.002 0.000 0.221 167 A C 2.131 179.542 177.584 -0.288 0.000 1.165 167 A CA 2.127 54.051 52.037 -0.188 0.000 0.645 167 A CB -0.325 18.581 19.000 -0.157 0.000 0.807 167 A HN 1.216 nan 8.150 nan 0.000 0.453 168 L N -0.478 120.490 121.223 -0.424 0.000 2.872 168 L HA 0.139 4.478 4.340 -0.002 0.000 0.245 168 L C 1.987 178.711 176.870 -0.243 0.000 1.211 168 L CA 0.038 54.477 54.840 -0.669 0.000 1.013 168 L CB -0.202 41.219 42.059 -1.064 0.000 1.326 168 L HN 0.492 nan 8.230 nan 0.000 0.525 169 R N -0.698 119.762 120.500 -0.066 0.000 2.152 169 R HA -0.136 4.203 4.340 -0.002 0.000 0.232 169 R C 0.668 177.014 176.300 0.075 0.000 1.117 169 R CA 1.473 57.604 56.100 0.051 0.000 0.981 169 R CB -0.220 30.119 30.300 0.064 0.000 0.870 169 R HN 0.290 nan 8.270 nan 0.000 0.451 170 D N 0.020 120.498 120.400 0.130 0.000 2.262 170 D HA -0.015 4.624 4.640 -0.002 0.000 0.212 170 D C 0.172 176.609 176.300 0.228 0.000 0.964 170 D CA 0.277 54.373 54.000 0.160 0.000 0.875 170 D CB -0.171 40.715 40.800 0.143 0.000 0.996 170 D HN 0.072 nan 8.370 nan 0.000 0.497 171 W N 2.391 123.658 121.300 -0.056 0.000 2.364 171 W HA 0.038 4.692 4.660 -0.010 0.000 0.343 171 W C 1.083 177.568 176.519 -0.057 0.000 1.237 171 W CA -0.198 57.111 57.345 -0.059 0.000 1.319 171 W CB 0.048 29.459 29.460 -0.082 0.000 1.179 171 W HN -0.336 nan 8.180 nan 0.000 0.578 172 K N 1.987 122.488 120.400 0.168 0.000 2.107 172 K HA 0.185 4.504 4.320 -0.002 0.000 0.251 172 K C 1.317 177.973 176.600 0.094 0.000 1.012 172 K CA -0.593 55.747 56.287 0.088 0.000 0.920 172 K CB 0.321 32.845 32.500 0.039 0.000 1.033 172 K HN 0.120 nan 8.250 nan 0.000 0.478 173 I N 0.604 121.201 120.570 0.045 0.000 2.118 173 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 173 I C 1.929 178.082 176.117 0.061 0.000 1.070 173 I CA 1.921 63.238 61.300 0.029 0.000 1.327 173 I CB -1.581 36.422 38.000 0.004 0.000 1.034 173 I HN 0.713 nan 8.210 nan 0.000 0.405 174 S N 0.469 116.204 115.700 0.059 0.000 2.419 174 S HA -0.189 4.280 4.470 -0.002 0.000 0.235 174 S C 1.872 176.534 174.600 0.103 0.000 1.019 174 S CA 0.978 59.219 58.200 0.068 0.000 0.982 174 S CB -0.420 62.808 63.200 0.047 0.000 0.789 174 S HN 0.442 nan 8.310 nan 0.000 0.490 175 K N 0.433 120.913 120.400 0.134 0.000 2.365 175 K HA 0.263 4.581 4.320 -0.002 0.000 0.197 175 K C 1.806 178.604 176.600 0.330 0.000 1.042 175 K CA 0.497 56.908 56.287 0.207 0.000 0.987 175 K CB -0.214 32.388 32.500 0.170 0.000 0.779 175 K HN 0.451 nan 8.250 nan 0.000 0.484 176 I N 0.927 121.643 120.570 0.245 0.000 2.252 176 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 176 I C 1.982 178.228 176.117 0.215 0.000 1.102 176 I CA 1.228 62.609 61.300 0.135 0.000 1.385 176 I CB -0.214 37.805 38.000 0.032 0.000 1.064 176 I HN 0.089 nan 8.210 nan 0.000 0.414 177 D N 0.869 121.400 120.400 0.218 0.000 2.149 177 D HA -0.222 4.417 4.640 -0.002 0.000 0.194 177 D C 2.202 178.640 176.300 0.231 0.000 1.001 177 D CA 1.418 55.552 54.000 0.223 0.000 0.849 177 D CB 0.078 40.975 40.800 0.162 0.000 0.939 177 D HN 0.083 nan 8.370 nan 0.000 0.449 178 R N 0.061 120.692 120.500 0.218 0.000 2.299 178 R HA 0.259 4.598 4.340 -0.002 0.000 0.197 178 R C 0.483 176.938 176.300 0.259 0.000 0.971 178 R CA 0.282 56.510 56.100 0.213 0.000 1.030 178 R CB -0.227 30.177 30.300 0.174 0.000 0.932 178 R HN 0.125 nan 8.270 nan 0.000 0.477 179 A N 2.026 125.009 122.820 0.272 0.000 2.531 179 A HA 0.134 4.453 4.320 -0.002 0.000 0.236 179 A C 0.084 177.875 177.584 0.344 0.000 1.062 179 A CA 0.229 52.403 52.037 0.228 0.000 0.760 179 A CB 0.221 19.085 19.000 -0.225 0.000 0.995 179 A HN 0.130 nan 8.150 nan 0.000 0.501 180 R N 1.873 122.549 120.500 0.294 0.000 2.782 180 R HA 0.483 4.821 4.340 -0.002 0.000 0.258 180 R C -2.016 174.418 176.300 0.223 0.000 1.055 180 R CA -1.764 54.481 56.100 0.241 0.000 1.065 180 R CB 0.062 30.436 30.300 0.122 0.000 1.172 180 R HN 0.370 nan 8.270 nan 0.000 0.510 181 P HA -0.185 nan 4.420 nan 0.000 0.217 181 P C -0.236 177.100 177.300 0.059 0.000 1.148 181 P CA 1.336 64.382 63.100 -0.090 0.000 0.828 181 P CB 0.195 31.695 31.700 -0.334 0.000 0.783 182 E N -0.808 119.424 120.200 0.052 0.000 2.461 182 E HA -0.066 4.282 4.350 -0.002 0.000 0.196 182 E C 0.074 176.748 176.600 0.123 0.000 1.129 182 E CA 0.436 56.881 56.400 0.076 0.000 0.902 182 E CB -0.304 29.433 29.700 0.062 0.000 0.963 182 E HN 0.404 nan 8.360 nan 0.000 0.503 183 D N -1.083 119.396 120.400 0.132 0.000 2.453 183 D HA 0.021 4.659 4.640 -0.002 0.000 0.256 183 D C 1.344 177.628 176.300 -0.027 0.000 1.152 183 D CA 0.078 54.167 54.000 0.149 0.000 0.818 183 D CB 0.691 41.650 40.800 0.264 0.000 1.259 183 D HN -0.017 nan 8.370 nan 0.000 0.531 184 V N 0.499 120.421 119.914 0.013 0.000 3.263 184 V HA 0.109 4.228 4.120 -0.002 0.000 0.248 184 V C 0.225 176.360 176.094 0.069 0.000 1.145 184 V CA 0.484 62.769 62.300 -0.025 0.000 1.107 184 V CB 0.688 32.581 31.823 0.116 0.000 0.797 184 V HN 0.081 nan 8.190 nan 0.000 0.467 185 L N 3.896 125.183 121.223 0.106 0.000 2.259 185 L HA 0.586 4.925 4.340 -0.002 0.000 0.288 185 L C -0.029 176.901 176.870 0.099 0.000 1.051 185 L CA 0.316 55.224 54.840 0.114 0.000 0.824 185 L CB 0.112 42.235 42.059 0.107 0.000 1.206 185 L HN 0.372 nan 8.230 nan 0.000 0.429 186 K N 2.840 123.304 120.400 0.107 0.000 2.770 186 K HA 0.283 4.602 4.320 -0.002 0.000 0.289 186 K C -0.546 176.137 176.600 0.140 0.000 1.051 186 K CA -0.447 55.928 56.287 0.148 0.000 0.814 186 K CB 1.489 34.108 32.500 0.198 0.000 1.512 186 K HN 0.414 nan 8.250 nan 0.000 0.368 187 H N -0.566 118.534 119.070 0.051 0.000 3.207 187 H HA 0.318 4.875 4.556 0.001 0.000 0.237 187 H C -1.760 173.606 175.328 0.063 0.000 0.959 187 H CA 0.059 56.147 56.048 0.067 0.000 1.091 187 H CB 1.487 31.311 29.762 0.104 0.000 1.447 187 H HN 0.429 nan 8.280 nan 0.000 0.477 188 P HA 0.264 nan 4.420 nan 0.000 0.298 188 P C 0.070 177.438 177.300 0.113 0.000 1.802 188 P CA 0.117 63.256 63.100 0.065 0.000 1.331 188 P CB 1.285 32.989 31.700 0.007 0.000 1.699 189 V N -2.452 117.671 119.914 0.348 0.000 3.250 189 V HA 0.296 4.414 4.120 -0.002 0.000 0.240 189 V C 0.035 176.060 176.094 -0.115 0.000 1.275 189 V CA 0.668 62.995 62.300 0.045 0.000 1.206 189 V CB 0.091 31.866 31.823 -0.080 0.000 0.976 189 V HN 0.052 nan 8.190 nan 0.000 0.467 190 W N 0.215 121.661 121.300 0.243 0.000 2.689 190 W HA 0.503 5.160 4.660 -0.004 0.000 0.340 190 W C 0.029 176.389 176.519 -0.265 0.000 1.060 190 W CA -0.568 56.701 57.345 -0.126 0.000 1.218 190 W CB 0.662 29.991 29.460 -0.218 0.000 1.410 190 W HN -0.177 nan 8.180 nan 0.000 0.528 191 N N 3.865 122.630 118.700 0.109 0.000 2.602 191 N HA 0.339 5.077 4.740 -0.002 0.000 0.238 191 N C -0.793 174.725 175.510 0.014 0.000 1.084 191 N CA 0.139 53.211 53.050 0.037 0.000 0.952 191 N CB 0.246 38.763 38.487 0.050 0.000 1.244 191 N HN 0.350 nan 8.380 nan 0.000 0.512 192 M N -0.538 119.032 119.600 -0.049 0.000 2.691 192 M HA 0.439 4.917 4.480 -0.002 0.000 0.293 192 M C 0.896 177.187 176.300 -0.015 0.000 1.259 192 M CA -1.127 54.144 55.300 -0.049 0.000 0.827 192 M CB 1.249 33.780 32.600 -0.114 0.000 1.753 192 M HN 0.146 nan 8.290 nan 0.000 0.465 193 G N 0.003 108.803 108.800 -0.000 0.000 2.720 193 G HA2 0.310 4.268 3.960 -0.002 0.000 0.237 193 G HA3 0.310 4.268 3.960 -0.002 0.000 0.237 193 G C 0.839 175.767 174.900 0.046 0.000 1.239 193 G CA 0.164 45.279 45.100 0.025 0.000 0.847 193 G HN 0.911 nan 8.290 nan 0.000 0.593 194 A N 0.827 123.684 122.820 0.063 0.000 1.940 194 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 194 A C 2.382 180.034 177.584 0.113 0.000 1.176 194 A CA 1.882 53.973 52.037 0.090 0.000 0.631 194 A CB -0.371 18.680 19.000 0.085 0.000 0.814 194 A HN 0.685 nan 8.150 nan 0.000 0.446 195 R N -0.122 120.435 120.500 0.095 0.000 2.075 195 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 195 R C 1.934 178.298 176.300 0.106 0.000 1.126 195 R CA 1.763 57.925 56.100 0.104 0.000 0.963 195 R CB -0.396 29.956 30.300 0.085 0.000 0.858 195 R HN 0.608 nan 8.270 nan 0.000 0.435 196 I N 0.224 120.845 120.570 0.085 0.000 2.394 196 I HA -0.194 3.974 4.170 -0.002 0.000 0.251 196 I C 1.974 178.167 176.117 0.127 0.000 1.136 196 I CA 1.338 62.686 61.300 0.080 0.000 1.425 196 I CB -0.576 37.437 38.000 0.021 0.000 1.079 196 I HN 0.152 nan 8.210 nan 0.000 0.425 197 T N 0.905 115.548 114.554 0.148 0.000 2.746 197 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 197 T C 2.058 176.891 174.700 0.222 0.000 1.039 197 T CA 1.303 63.559 62.100 0.259 0.000 1.142 197 T CB -0.419 68.583 68.868 0.223 0.000 0.866 197 T HN 0.149 nan 8.240 nan 0.000 0.444 198 V N 2.069 122.096 119.914 0.188 0.000 2.358 198 V HA -0.141 3.977 4.120 -0.002 0.000 0.246 198 V C 2.364 178.533 176.094 0.124 0.000 1.047 198 V CA 1.635 64.043 62.300 0.180 0.000 1.035 198 V CB -0.636 31.301 31.823 0.190 0.000 0.658 198 V HN 0.357 nan 8.190 nan 0.000 0.452 199 D N 0.581 121.034 120.400 0.089 0.000 2.182 199 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 199 D C 2.388 178.717 176.300 0.050 0.000 0.986 199 D CA 1.766 55.788 54.000 0.035 0.000 0.847 199 D CB -0.200 40.623 40.800 0.038 0.000 0.942 199 D HN 0.497 nan 8.370 nan 0.000 0.467 200 S N 0.285 116.046 115.700 0.102 0.000 2.406 200 S HA -0.011 4.457 4.470 -0.002 0.000 0.228 200 S C 2.099 176.736 174.600 0.061 0.000 1.020 200 S CA 0.798 59.044 58.200 0.078 0.000 0.965 200 S CB -0.075 63.223 63.200 0.164 0.000 0.798 200 S HN 0.347 nan 8.310 nan 0.000 0.488 201 A N 2.075 124.963 122.820 0.113 0.000 1.968 201 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 201 A C 2.390 180.201 177.584 0.377 0.000 1.169 201 A CA 1.776 53.907 52.037 0.155 0.000 0.638 201 A CB -1.104 17.928 19.000 0.054 0.000 0.812 201 A HN 0.613 nan 8.150 nan 0.000 0.446 202 T N -4.937 109.804 114.554 0.312 0.000 3.081 202 T HA 0.238 4.586 4.350 -0.002 0.000 0.255 202 T C 0.908 175.760 174.700 0.254 0.000 1.113 202 T CA 0.778 63.032 62.100 0.257 0.000 1.082 202 T CB -0.361 68.505 68.868 -0.003 0.000 0.939 202 T HN 0.393 nan 8.240 nan 0.000 0.506 203 M N -0.087 119.575 119.600 0.103 0.000 2.899 203 M HA -0.214 4.265 4.480 -0.002 0.000 0.195 203 M C 1.005 177.338 176.300 0.055 0.000 0.603 203 M CA 0.106 55.372 55.300 -0.057 0.000 0.712 203 M CB -1.758 30.595 32.600 -0.411 0.000 2.569 203 M HN 0.215 nan 8.290 nan 0.000 0.406 204 V N 1.251 121.157 119.914 -0.015 0.000 2.407 204 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 204 V C 2.193 178.049 176.094 -0.397 0.000 1.055 204 V CA 2.569 64.753 62.300 -0.193 0.000 1.049 204 V CB -0.606 30.992 31.823 -0.374 0.000 0.662 204 V HN 0.813 nan 8.190 nan 0.000 0.455 205 N N 1.078 119.665 118.700 -0.189 0.000 2.104 205 N HA -0.245 4.494 4.740 -0.002 0.000 0.190 205 N C 1.659 177.185 175.510 0.028 0.000 1.024 205 N CA 1.817 54.834 53.050 -0.055 0.000 0.853 205 N CB -0.523 37.980 38.487 0.026 0.000 1.008 205 N HN 0.274 nan 8.380 nan 0.000 0.424 206 K N 0.681 121.095 120.400 0.022 0.000 2.097 206 K HA 0.201 4.520 4.320 -0.002 0.000 0.205 206 K C 1.987 178.749 176.600 0.271 0.000 1.050 206 K CA 1.184 57.530 56.287 0.098 0.000 0.938 206 K CB -0.803 31.651 32.500 -0.076 0.000 0.718 206 K HN 0.321 nan 8.250 nan 0.000 0.442 207 A N -0.061 122.920 122.820 0.268 0.000 1.908 207 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 207 A C 1.928 179.610 177.584 0.163 0.000 1.181 207 A CA 1.490 53.580 52.037 0.087 0.000 0.627 207 A CB -0.800 18.173 19.000 -0.045 0.000 0.818 207 A HN 0.279 nan 8.150 nan 0.000 0.445 208 F N 0.369 120.433 119.950 0.191 0.000 2.134 208 F HA -0.116 4.411 4.527 0.000 0.000 0.299 208 F C 2.392 178.284 175.800 0.153 0.000 1.097 208 F CA 1.228 59.321 58.000 0.156 0.000 1.264 208 F CB -1.052 38.040 39.000 0.153 0.000 1.001 208 F HN 0.369 nan 8.300 nan 0.000 0.479 209 E N -0.152 120.260 120.200 0.353 0.000 2.150 209 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 209 E C 2.396 179.223 176.600 0.378 0.000 0.985 209 E CA 1.105 57.726 56.400 0.369 0.000 0.814 209 E CB -0.255 29.543 29.700 0.164 0.000 0.752 209 E HN 0.166 nan 8.360 nan 0.000 0.466 210 V N 1.544 121.612 119.914 0.258 0.000 2.295 210 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 210 V C 2.300 178.501 176.094 0.178 0.000 1.049 210 V CA 1.550 63.971 62.300 0.201 0.000 1.024 210 V CB -0.439 31.472 31.823 0.147 0.000 0.648 210 V HN 0.272 nan 8.190 nan 0.000 0.447 211 L N -0.448 120.866 121.223 0.152 0.000 2.083 211 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 211 L C 2.539 179.454 176.870 0.075 0.000 1.083 211 L CA 1.662 56.561 54.840 0.098 0.000 0.752 211 L CB -0.659 41.449 42.059 0.082 0.000 0.899 211 L HN 0.373 nan 8.230 nan 0.000 0.433 212 E N 0.231 120.481 120.200 0.083 0.000 2.077 212 E HA -0.207 4.141 4.350 -0.002 0.000 0.193 212 E C 2.325 178.799 176.600 -0.209 0.000 0.989 212 E CA 1.202 57.550 56.400 -0.086 0.000 0.800 212 E CB -0.185 29.452 29.700 -0.104 0.000 0.746 212 E HN 0.492 nan 8.360 nan 0.000 0.452 213 A N 0.699 123.509 122.820 -0.017 0.000 1.933 213 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 213 A C 2.117 179.799 177.584 0.164 0.000 1.175 213 A CA 1.306 53.445 52.037 0.169 0.000 0.628 213 A CB -0.413 18.809 19.000 0.370 0.000 0.814 213 A HN 0.147 nan 8.150 nan 0.000 0.444 214 M N -0.763 118.903 119.600 0.110 0.000 2.117 214 M HA -0.138 4.341 4.480 -0.002 0.000 0.262 214 M C 2.064 178.391 176.300 0.045 0.000 1.065 214 M CA 1.366 56.724 55.300 0.097 0.000 1.114 214 M CB -0.371 32.288 32.600 0.098 0.000 1.361 214 M HN 0.331 nan 8.290 nan 0.000 0.408 215 E N 0.626 120.823 120.200 -0.005 0.000 2.028 215 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 215 E C 2.136 178.651 176.600 -0.141 0.000 0.988 215 E CA 1.280 57.658 56.400 -0.037 0.000 0.799 215 E CB -0.496 29.179 29.700 -0.042 0.000 0.755 215 E HN 0.518 nan 8.360 nan 0.000 0.447 216 L N -0.505 120.530 121.223 -0.315 0.000 2.056 216 L HA -0.122 4.216 4.340 -0.002 0.000 0.207 216 L C 1.687 178.201 176.870 -0.593 0.000 1.078 216 L CA 1.044 55.517 54.840 -0.611 0.000 0.749 216 L CB -0.183 41.194 42.059 -1.136 0.000 0.901 216 L HN 0.046 nan 8.230 nan 0.000 0.433 217 F N -1.230 118.717 119.950 -0.006 0.000 2.654 217 F HA 0.188 4.714 4.527 -0.003 0.000 0.303 217 F C 0.686 176.487 175.800 0.003 0.000 1.099 217 F CA -0.778 57.224 58.000 0.003 0.000 1.270 217 F CB -0.258 38.748 39.000 0.011 0.000 1.024 217 F HN -0.051 nan 8.300 nan 0.000 0.548 218 E N 1.330 121.593 120.200 0.106 0.000 2.294 218 E HA -0.235 4.114 4.350 -0.002 0.000 0.228 218 E C -0.406 176.249 176.600 0.091 0.000 1.253 218 E CA 0.300 56.747 56.400 0.079 0.000 0.716 218 E CB -1.391 28.343 29.700 0.057 0.000 1.184 218 E HN 0.428 nan 8.360 nan 0.000 0.374 219 L N 1.255 122.546 121.223 0.114 0.000 2.312 219 L HA 0.341 4.680 4.340 -0.002 0.000 0.281 219 L C -1.540 175.378 176.870 0.081 0.000 1.070 219 L CA -1.847 53.049 54.840 0.093 0.000 0.805 219 L CB 0.544 42.667 42.059 0.107 0.000 1.174 219 L HN -0.095 nan 8.230 nan 0.000 0.434 220 P HA -0.042 nan 4.420 nan 0.000 0.272 220 P C 0.578 177.940 177.300 0.105 0.000 1.223 220 P CA -0.302 62.846 63.100 0.082 0.000 0.784 220 P CB 0.648 32.383 31.700 0.059 0.000 0.923 221 F N 2.388 122.327 119.950 -0.017 0.000 2.115 221 F HA -0.241 4.284 4.527 -0.003 0.000 0.300 221 F C 1.670 177.459 175.800 -0.018 0.000 1.092 221 F CA 1.972 59.955 58.000 -0.029 0.000 1.245 221 F CB -0.468 38.500 39.000 -0.055 0.000 0.995 221 F HN 0.295 nan 8.300 nan 0.000 0.481 222 E N -0.038 120.151 120.200 -0.019 0.000 2.418 222 E HA -0.100 4.249 4.350 -0.002 0.000 0.197 222 E C 1.639 178.159 176.600 -0.132 0.000 1.026 222 E CA 0.731 57.066 56.400 -0.109 0.000 0.862 222 E CB -0.210 29.498 29.700 0.013 0.000 0.799 222 E HN 0.402 nan 8.360 nan 0.000 0.518 223 K N -0.083 120.256 120.400 -0.102 0.000 2.404 223 K HA 0.197 4.516 4.320 -0.002 0.000 0.194 223 K C -0.077 176.459 176.600 -0.106 0.000 1.023 223 K CA 0.027 56.264 56.287 -0.082 0.000 1.094 223 K CB 0.490 32.967 32.500 -0.038 0.000 0.841 223 K HN 0.114 nan 8.250 nan 0.000 0.523 224 I N 1.860 122.326 120.570 -0.174 0.000 2.392 224 I HA 0.094 4.263 4.170 -0.002 0.000 0.295 224 I C -0.124 175.882 176.117 -0.186 0.000 0.985 224 I CA -0.562 60.645 61.300 -0.155 0.000 1.221 224 I CB 1.487 39.407 38.000 -0.135 0.000 1.366 224 I HN 0.066 nan 8.210 nan 0.000 0.467 225 E N 5.622 125.758 120.200 -0.106 0.000 2.340 225 E HA 0.691 5.040 4.350 -0.002 0.000 0.273 225 E C -1.911 174.674 176.600 -0.024 0.000 0.891 225 E CA -0.820 55.536 56.400 -0.074 0.000 0.757 225 E CB 2.471 32.131 29.700 -0.067 0.000 1.231 225 E HN 0.267 nan 8.360 nan 0.000 0.439 226 V N 2.641 122.564 119.914 0.016 0.000 2.495 226 V HA 0.461 4.579 4.120 -0.002 0.000 0.298 226 V C -0.465 175.622 176.094 -0.012 0.000 1.031 226 V CA -0.828 61.475 62.300 0.005 0.000 0.871 226 V CB 1.665 33.497 31.823 0.015 0.000 0.988 226 V HN 0.607 nan 8.190 nan 0.000 0.432 227 K N 4.289 124.697 120.400 0.013 0.000 2.316 227 K HA 0.582 4.900 4.320 -0.002 0.000 0.251 227 K C -0.985 175.659 176.600 0.073 0.000 0.934 227 K CA -0.787 55.546 56.287 0.078 0.000 0.802 227 K CB 2.795 35.411 32.500 0.193 0.000 1.171 227 K HN 0.381 nan 8.250 nan 0.000 0.426 228 I N 2.492 123.090 120.570 0.046 0.000 2.496 228 I HA 0.037 4.206 4.170 -0.002 0.000 0.285 228 I C 0.139 176.320 176.117 0.107 0.000 1.080 228 I CA 0.053 61.369 61.300 0.027 0.000 1.404 228 I CB -0.027 37.967 38.000 -0.010 0.000 1.403 228 I HN 0.572 nan 8.210 nan 0.000 0.539 229 H N 6.072 125.117 119.070 -0.043 0.000 3.036 229 H HA 0.381 4.936 4.556 -0.002 0.000 0.295 229 H C 0.711 175.967 175.328 -0.120 0.000 1.124 229 H CA -0.495 55.472 56.048 -0.136 0.000 1.507 229 H CB 0.672 30.386 29.762 -0.081 0.000 1.591 229 H HN 0.489 nan 8.280 nan 0.000 0.510 230 R N 1.665 121.952 120.500 -0.356 0.000 2.094 230 R HA -0.146 4.192 4.340 -0.002 0.000 0.239 230 R C 1.550 177.628 176.300 -0.371 0.000 1.137 230 R CA 1.948 57.878 56.100 -0.283 0.000 0.943 230 R CB 0.072 30.248 30.300 -0.207 0.000 0.850 230 R HN 0.701 nan 8.270 nan 0.000 0.433 231 E N -0.043 119.807 120.200 -0.584 0.000 2.268 231 E HA -0.075 4.274 4.350 -0.002 0.000 0.195 231 E C 1.185 177.567 176.600 -0.363 0.000 0.995 231 E CA 1.007 57.149 56.400 -0.430 0.000 0.836 231 E CB -0.213 29.280 29.700 -0.345 0.000 0.763 231 E HN 0.487 nan 8.360 nan 0.000 0.491 232 G N 1.542 110.069 108.800 -0.454 0.000 2.198 232 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.260 232 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.260 232 G C 0.697 175.546 174.900 -0.085 0.000 1.025 232 G CA 0.730 45.770 45.100 -0.099 0.000 0.769 232 G HN 0.342 nan 8.290 nan 0.000 0.507 233 L N -0.992 120.247 121.223 0.027 0.000 2.145 233 L HA 0.165 4.504 4.340 -0.002 0.000 0.201 233 L C 1.566 178.296 176.870 -0.234 0.000 1.075 233 L CA 0.449 55.267 54.840 -0.036 0.000 0.773 233 L CB -0.189 41.957 42.059 0.144 0.000 0.936 233 L HN 0.137 nan 8.230 nan 0.000 0.451 234 V N 0.375 120.257 119.914 -0.053 0.000 2.439 234 V HA -0.042 4.077 4.120 -0.002 0.000 0.271 234 V C 0.732 176.695 176.094 -0.217 0.000 1.040 234 V CA 0.160 62.343 62.300 -0.195 0.000 1.002 234 V CB 0.670 32.364 31.823 -0.215 0.000 1.000 234 V HN 0.315 nan 8.190 nan 0.000 0.477 235 H N 2.522 121.647 119.070 0.091 0.000 2.595 235 H HA 0.482 5.037 4.556 -0.003 0.000 0.265 235 H C 0.991 176.344 175.328 0.042 0.000 0.953 235 H CA 0.580 56.690 56.048 0.103 0.000 1.197 235 H CB 0.935 30.767 29.762 0.116 0.000 1.438 235 H HN 0.776 nan 8.280 nan 0.000 0.531 236 G N -0.650 108.201 108.800 0.084 0.000 2.616 236 G HA2 0.590 4.549 3.960 -0.002 0.000 0.294 236 G HA3 0.590 4.549 3.960 -0.002 0.000 0.294 236 G C -1.826 173.053 174.900 -0.035 0.000 1.489 236 G CA -0.087 45.024 45.100 0.020 0.000 0.836 236 G HN 0.301 nan 8.290 nan 0.000 0.527 237 A N -0.474 122.299 122.820 -0.078 0.000 2.549 237 A HA 0.942 5.261 4.320 -0.002 0.000 0.297 237 A C -0.601 176.913 177.584 -0.117 0.000 1.061 237 A CA -0.208 51.764 52.037 -0.108 0.000 0.690 237 A CB 1.873 20.773 19.000 -0.166 0.000 1.287 237 A HN 2.297 nan 8.150 nan 0.000 0.402 238 V N -0.047 119.800 119.914 -0.112 0.000 2.487 238 V HA 0.797 4.915 4.120 -0.002 0.000 0.298 238 V C -0.630 175.404 176.094 -0.100 0.000 1.028 238 V CA -0.716 61.517 62.300 -0.113 0.000 0.860 238 V CB 1.099 32.850 31.823 -0.120 0.000 0.991 238 V HN 0.714 nan 8.190 nan 0.000 0.427 239 V N 6.700 126.555 119.914 -0.098 0.000 2.383 239 V HA 0.471 4.589 4.120 -0.002 0.000 0.275 239 V C 0.216 176.269 176.094 -0.069 0.000 1.036 239 V CA -0.228 62.020 62.300 -0.087 0.000 0.889 239 V CB 1.012 32.780 31.823 -0.092 0.000 0.985 239 V HN 0.834 nan 8.190 nan 0.000 0.459 240 L N 6.691 127.879 121.223 -0.059 0.000 2.358 240 L HA 0.455 4.794 4.340 -0.002 0.000 0.268 240 L C -1.371 175.475 176.870 -0.040 0.000 1.032 240 L CA -1.685 53.126 54.840 -0.048 0.000 0.805 240 L CB 1.357 43.391 42.059 -0.043 0.000 1.253 240 L HN 0.371 nan 8.230 nan 0.000 0.452 241 P HA -0.115 nan 4.420 nan 0.000 0.225 241 P C 0.290 177.576 177.300 -0.024 0.000 1.148 241 P CA 0.808 63.892 63.100 -0.027 0.000 0.779 241 P CB -0.014 31.673 31.700 -0.022 0.000 0.780 242 D N -2.140 118.245 120.400 -0.024 0.000 2.339 242 D HA 0.121 4.759 4.640 -0.002 0.000 0.217 242 D C 1.500 177.788 176.300 -0.021 0.000 1.050 242 D CA 0.630 54.618 54.000 -0.020 0.000 0.856 242 D CB -0.639 40.151 40.800 -0.017 0.000 0.922 242 D HN 0.222 nan 8.370 nan 0.000 0.518 243 G N -0.148 108.636 108.800 -0.026 0.000 2.238 243 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 243 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 243 G C -0.013 174.868 174.900 -0.031 0.000 0.996 243 G CA -0.236 44.848 45.100 -0.027 0.000 0.632 243 G HN 0.456 nan 8.290 nan 0.000 0.503 244 N N -0.152 118.530 118.700 -0.030 0.000 2.518 244 N HA 0.476 5.214 4.740 -0.002 0.000 0.266 244 N C -0.385 175.099 175.510 -0.044 0.000 1.196 244 N CA 0.295 53.326 53.050 -0.032 0.000 0.947 244 N CB 1.604 40.075 38.487 -0.027 0.000 1.098 244 N HN 0.140 nan 8.380 nan 0.000 0.450 245 V N 2.239 122.124 119.914 -0.048 0.000 2.483 245 V HA 0.279 4.398 4.120 -0.002 0.000 0.297 245 V C -0.381 175.680 176.094 -0.054 0.000 1.027 245 V CA -0.831 61.431 62.300 -0.064 0.000 0.855 245 V CB 1.551 33.323 31.823 -0.085 0.000 0.995 245 V HN 0.583 nan 8.190 nan 0.000 0.424 246 K N 5.988 126.353 120.400 -0.057 0.000 2.234 246 K HA 0.721 5.040 4.320 -0.002 0.000 0.277 246 K C -0.798 175.770 176.600 -0.052 0.000 1.038 246 K CA -0.278 55.982 56.287 -0.045 0.000 0.888 246 K CB 1.438 33.912 32.500 -0.043 0.000 1.091 246 K HN 0.589 nan 8.250 nan 0.000 0.467 247 M N 2.070 121.650 119.600 -0.034 0.000 2.602 247 M HA 0.423 4.902 4.480 -0.002 0.000 0.312 247 M C -0.692 175.608 176.300 -0.001 0.000 1.181 247 M CA -1.312 53.970 55.300 -0.030 0.000 0.910 247 M CB 2.234 34.819 32.600 -0.025 0.000 1.723 247 M HN 0.142 nan 8.290 nan 0.000 0.459 248 V N 2.633 122.553 119.914 0.011 0.000 2.448 248 V HA 0.551 4.670 4.120 -0.002 0.000 0.295 248 V C -0.465 175.663 176.094 0.057 0.000 1.025 248 V CA -0.704 61.621 62.300 0.042 0.000 0.859 248 V CB 2.023 33.875 31.823 0.048 0.000 0.988 248 V HN 0.658 nan 8.190 nan 0.000 0.431 249 V N 4.184 124.147 119.914 0.083 0.000 2.628 249 V HA 0.912 5.030 4.120 -0.002 0.000 0.306 249 V C -0.054 176.115 176.094 0.124 0.000 1.045 249 V CA -0.139 62.215 62.300 0.090 0.000 0.905 249 V CB 2.140 34.066 31.823 0.171 0.000 0.997 249 V HN 1.070 nan 8.190 nan 0.000 0.436 250 S N 4.525 120.236 115.700 0.018 0.000 2.587 250 S HA 0.675 5.144 4.470 -0.002 0.000 0.269 250 S C -3.371 170.956 174.600 -0.454 0.000 1.154 250 S CA -1.257 56.832 58.200 -0.185 0.000 0.824 250 S CB 2.128 65.351 63.200 0.038 0.000 1.118 250 S HN 0.404 nan 8.310 nan 0.000 0.462 251 P HA 0.273 nan 4.420 nan 0.000 0.269 251 P C -2.499 174.671 177.300 -0.218 0.000 1.215 251 P CA -1.131 61.628 63.100 -0.568 0.000 0.780 251 P CB -0.178 31.228 31.700 -0.491 0.000 0.898 252 P HA 0.135 nan 4.420 nan 0.000 0.231 252 P C -0.969 176.121 177.300 -0.350 0.000 1.811 252 P CA 0.460 63.216 63.100 -0.572 0.000 1.051 252 P CB -0.037 31.050 31.700 -1.021 0.000 1.951 253 D N 3.015 123.394 120.400 -0.034 0.000 2.620 253 D HA 0.181 4.819 4.640 -0.002 0.000 0.252 253 D C 1.153 177.545 176.300 0.154 0.000 1.207 253 D CA -0.444 53.596 54.000 0.066 0.000 0.884 253 D CB 1.486 42.283 40.800 -0.006 0.000 1.262 253 D HN -0.118 nan 8.370 nan 0.000 0.552 254 M N 2.677 122.400 119.600 0.205 0.000 2.460 254 M HA -0.020 4.459 4.480 -0.002 0.000 0.263 254 M C 1.652 177.989 176.300 0.062 0.000 1.071 254 M CA 0.795 56.161 55.300 0.111 0.000 1.096 254 M CB -0.498 32.137 32.600 0.058 0.000 1.408 254 M HN 0.387 nan 8.290 nan 0.000 0.463 255 R N -0.120 120.419 120.500 0.066 0.000 2.193 255 R HA -0.048 4.291 4.340 -0.002 0.000 0.229 255 R C 2.042 178.385 176.300 0.071 0.000 1.110 255 R CA 0.885 57.023 56.100 0.062 0.000 0.988 255 R CB -0.320 30.015 30.300 0.058 0.000 0.871 255 R HN 0.367 nan 8.270 nan 0.000 0.458 256 I N 1.340 121.945 120.570 0.059 0.000 2.110 256 I HA -0.183 3.986 4.170 -0.002 0.000 0.236 256 I C -0.674 175.498 176.117 0.092 0.000 1.068 256 I CA 1.113 62.449 61.300 0.061 0.000 1.333 256 I CB -1.152 36.861 38.000 0.022 0.000 1.054 256 I HN 0.077 nan 8.210 nan 0.000 0.402 257 P HA -0.107 nan 4.420 nan 0.000 0.221 257 P C 1.884 179.248 177.300 0.107 0.000 1.150 257 P CA 1.515 64.655 63.100 0.067 0.000 0.800 257 P CB -0.031 31.657 31.700 -0.019 0.000 0.787 258 I N 1.141 121.755 120.570 0.074 0.000 2.127 258 I HA -0.273 3.895 4.170 -0.002 0.000 0.241 258 I C 2.802 178.995 176.117 0.128 0.000 1.075 258 I CA 2.252 63.593 61.300 0.068 0.000 1.334 258 I CB -0.914 37.115 38.000 0.048 0.000 1.040 258 I HN 0.086 nan 8.210 nan 0.000 0.405 259 S N 0.284 116.096 115.700 0.186 0.000 2.382 259 S HA -0.298 4.170 4.470 -0.002 0.000 0.228 259 S C 2.149 176.958 174.600 0.348 0.000 1.027 259 S CA 1.217 59.600 58.200 0.304 0.000 0.991 259 S CB -1.031 62.300 63.200 0.219 0.000 0.823 259 S HN 0.530 nan 8.310 nan 0.000 0.469 260 Y N 2.641 123.034 120.300 0.154 0.000 2.145 260 Y HA 0.004 4.553 4.550 -0.002 0.000 0.286 260 Y C 2.676 178.654 175.900 0.130 0.000 1.145 260 Y CA 1.234 59.429 58.100 0.159 0.000 1.148 260 Y CB -0.978 37.549 38.460 0.111 0.000 0.981 260 Y HN 0.353 nan 8.280 nan 0.000 0.507 261 A N 0.103 122.979 122.820 0.092 0.000 1.930 261 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 261 A C 2.274 179.782 177.584 -0.126 0.000 1.175 261 A CA 1.692 53.673 52.037 -0.093 0.000 0.627 261 A CB -1.061 17.893 19.000 -0.076 0.000 0.815 261 A HN 0.556 nan 8.150 nan 0.000 0.443 262 L N -2.446 118.716 121.223 -0.101 0.000 2.056 262 L HA -0.091 4.248 4.340 -0.002 0.000 0.207 262 L C 1.987 178.582 176.870 -0.458 0.000 1.078 262 L CA 1.236 55.888 54.840 -0.314 0.000 0.749 262 L CB -0.339 41.470 42.059 -0.416 0.000 0.901 262 L HN 0.421 nan 8.230 nan 0.000 0.433 263 F N -2.699 117.230 119.950 -0.034 0.000 2.721 263 F HA 0.099 4.625 4.527 -0.003 0.000 0.301 263 F C 0.858 176.617 175.800 -0.068 0.000 1.096 263 F CA -0.867 57.112 58.000 -0.036 0.000 1.308 263 F CB -0.169 38.821 39.000 -0.017 0.000 1.086 263 F HN -0.119 nan 8.300 nan 0.000 0.587 264 Y N 5.111 125.321 120.300 -0.151 0.000 2.904 264 Y HA -0.020 4.528 4.550 -0.002 0.000 0.336 264 Y C -1.347 174.498 175.900 -0.092 0.000 1.263 264 Y CA -1.864 56.088 58.100 -0.245 0.000 1.547 264 Y CB 0.552 38.748 38.460 -0.440 0.000 1.272 264 Y HN -0.104 nan 8.280 nan 0.000 0.596 265 P HA 0.025 nan 4.420 nan 0.000 0.249 265 P C -0.363 176.704 177.300 -0.387 0.000 1.229 265 P CA 0.474 62.924 63.100 -1.083 0.000 0.788 265 P CB 0.284 31.461 31.700 -0.871 0.000 1.072 266 R N 1.126 121.527 120.500 -0.164 0.000 2.539 266 R HA 0.293 4.631 4.340 -0.002 0.000 0.275 266 R C 0.704 177.017 176.300 0.021 0.000 1.077 266 R CA -0.302 55.775 56.100 -0.038 0.000 1.097 266 R CB 0.572 30.889 30.300 0.028 0.000 1.018 266 R HN 0.086 nan 8.270 nan 0.000 0.483 267 R N 1.317 121.839 120.500 0.036 0.000 2.294 267 R HA 0.299 4.637 4.340 -0.002 0.000 0.319 267 R C -0.349 175.957 176.300 0.010 0.000 0.984 267 R CA -0.813 55.335 56.100 0.080 0.000 0.861 267 R CB 1.355 31.708 30.300 0.089 0.000 1.104 267 R HN 0.259 nan 8.270 nan 0.000 0.451 268 V N 2.284 122.192 119.914 -0.010 0.000 2.649 268 V HA 0.202 4.321 4.120 -0.002 0.000 0.292 268 V C 0.662 176.719 176.094 -0.061 0.000 1.055 268 V CA -0.616 61.609 62.300 -0.125 0.000 1.023 268 V CB 1.483 33.188 31.823 -0.196 0.000 0.992 268 V HN 0.820 nan 8.190 nan 0.000 0.480 269 A N 5.971 128.744 122.820 -0.078 0.000 2.437 269 A HA 0.588 4.907 4.320 -0.002 0.000 0.303 269 A C 0.193 177.760 177.584 -0.028 0.000 1.324 269 A CA -0.129 51.886 52.037 -0.036 0.000 0.983 269 A CB -0.261 18.721 19.000 -0.030 0.000 1.142 269 A HN 0.828 nan 8.150 nan 0.000 0.541 270 L N 0.783 122.001 121.223 -0.007 0.000 2.739 270 L HA 0.543 4.881 4.340 -0.002 0.000 0.196 270 L C 0.196 177.076 176.870 0.018 0.000 1.405 270 L CA -0.304 54.538 54.840 0.004 0.000 2.722 270 L CB 0.082 42.148 42.059 0.011 0.000 2.563 270 L HN 0.520 nan 8.230 nan 0.000 1.005 271 E N 0.337 120.551 120.200 0.022 0.000 2.244 271 E HA 0.378 4.726 4.350 -0.002 0.000 0.260 271 E C -2.417 174.199 176.600 0.026 0.000 0.884 271 E CA -1.717 54.707 56.400 0.040 0.000 0.777 271 E CB 1.394 31.129 29.700 0.058 0.000 1.197 271 E HN 0.063 nan 8.360 nan 0.000 0.416 272 P HA 0.119 nan 4.420 nan 0.000 0.269 272 P C -1.031 176.184 177.300 -0.140 0.000 1.209 272 P CA -0.270 62.730 63.100 -0.167 0.000 0.776 272 P CB 0.262 31.751 31.700 -0.352 0.000 0.876 273 F N 3.358 123.092 119.950 -0.360 0.000 2.350 273 F HA 0.397 4.922 4.527 -0.003 0.000 0.365 273 F C -0.739 174.894 175.800 -0.279 0.000 1.122 273 F CA -1.426 56.449 58.000 -0.209 0.000 1.139 273 F CB -0.361 38.576 39.000 -0.105 0.000 1.220 273 F HN 0.150 nan 8.300 nan 0.000 0.499 274 F N 5.825 125.676 119.950 -0.166 0.000 2.411 274 F HA 0.303 4.829 4.527 -0.003 0.000 0.350 274 F C -0.006 175.596 175.800 -0.331 0.000 1.114 274 F CA -1.013 56.875 58.000 -0.188 0.000 1.135 274 F CB 0.815 39.767 39.000 -0.081 0.000 1.120 274 F HN 0.128 nan 8.300 nan 0.000 0.495 275 L N 6.108 127.354 121.223 0.038 0.000 2.601 275 L HA 0.058 4.396 4.340 -0.002 0.000 0.277 275 L C 0.255 177.084 176.870 -0.067 0.000 1.219 275 L CA 0.600 55.400 54.840 -0.066 0.000 0.915 275 L CB -0.359 41.712 42.059 0.020 0.000 1.160 275 L HN 0.583 nan 8.230 nan 0.000 0.494 276 R N 1.375 121.807 120.500 -0.115 0.000 2.766 276 R HA 0.471 4.809 4.340 -0.002 0.000 0.270 276 R C -0.823 175.441 176.300 -0.060 0.000 1.035 276 R CA -0.773 55.282 56.100 -0.075 0.000 0.911 276 R CB -0.130 30.121 30.300 -0.081 0.000 1.243 276 R HN 0.343 nan 8.270 nan 0.000 0.460 277 T N 1.052 115.583 114.554 -0.039 0.000 2.940 277 T HA 0.379 4.728 4.350 -0.002 0.000 0.309 277 T C -0.039 174.645 174.700 -0.026 0.000 1.056 277 T CA 0.496 62.580 62.100 -0.025 0.000 1.137 277 T CB -0.129 68.728 68.868 -0.018 0.000 0.976 277 T HN 0.399 nan 8.240 nan 0.000 0.547 278 I N 1.516 122.077 120.570 -0.015 0.000 2.908 278 I HA 0.330 4.498 4.170 -0.002 0.000 0.300 278 I C -1.090 175.025 176.117 -0.004 0.000 1.385 278 I CA -0.272 61.022 61.300 -0.010 0.000 1.004 278 I CB 2.525 40.523 38.000 -0.004 0.000 1.309 278 I HN 0.557 nan 8.210 nan 0.000 0.449 279 S N 6.060 121.752 115.700 -0.013 0.000 2.498 279 S HA 0.719 5.188 4.470 -0.002 0.000 0.317 279 S C -0.928 173.647 174.600 -0.042 0.000 1.090 279 S CA -0.536 57.647 58.200 -0.029 0.000 1.089 279 S CB 0.856 64.027 63.200 -0.049 0.000 0.997 279 S HN 0.375 nan 8.310 nan 0.000 0.470 280 L N 3.489 124.688 121.223 -0.040 0.000 2.388 280 L HA 0.443 4.781 4.340 -0.002 0.000 0.267 280 L C -0.222 176.474 176.870 -0.290 0.000 0.995 280 L CA -0.482 54.296 54.840 -0.103 0.000 0.864 280 L CB 1.382 43.454 42.059 0.022 0.000 1.216 280 L HN 0.630 nan 8.230 nan 0.000 0.430 281 S N 1.800 117.272 115.700 -0.380 0.000 2.475 281 S HA 0.789 5.257 4.470 -0.002 0.000 0.298 281 S C -0.761 173.525 174.600 -0.523 0.000 1.119 281 S CA -0.612 57.395 58.200 -0.322 0.000 1.085 281 S CB 1.286 64.389 63.200 -0.160 0.000 1.028 281 S HN 0.291 nan 8.310 nan 0.000 0.489 282 F N 1.138 121.149 119.950 0.103 0.000 2.539 282 F HA 0.489 5.015 4.527 -0.002 0.000 0.328 282 F C 0.147 175.975 175.800 0.046 0.000 1.148 282 F CA -0.684 57.360 58.000 0.073 0.000 0.940 282 F CB 1.751 40.765 39.000 0.023 0.000 1.194 282 F HN 0.788 nan 8.300 nan 0.000 0.438 283 E N 0.838 121.149 120.200 0.185 0.000 2.336 283 E HA 0.473 4.821 4.350 -0.002 0.000 0.267 283 E C -1.671 174.997 176.600 0.113 0.000 0.906 283 E CA -1.156 55.321 56.400 0.128 0.000 0.781 283 E CB 1.731 31.485 29.700 0.090 0.000 1.261 283 E HN 0.233 nan 8.360 nan 0.000 0.436 284 D N 2.475 122.941 120.400 0.110 0.000 2.389 284 D HA 0.167 4.805 4.640 -0.002 0.000 0.247 284 D C -2.076 174.312 176.300 0.147 0.000 1.128 284 D CA -1.250 52.825 54.000 0.126 0.000 0.884 284 D CB 0.686 41.568 40.800 0.137 0.000 1.194 284 D HN 0.276 nan 8.370 nan 0.000 0.441 285 P HA 0.019 nan 4.420 nan 0.000 0.268 285 P C -0.242 177.306 177.300 0.413 0.000 1.204 285 P CA -0.199 63.035 63.100 0.222 0.000 0.768 285 P CB 0.497 32.183 31.700 -0.023 0.000 0.842 286 D N 4.532 125.166 120.400 0.390 0.000 2.339 286 D HA 0.085 4.724 4.640 -0.002 0.000 0.256 286 D C -1.536 174.889 176.300 0.209 0.000 1.214 286 D CA -2.197 51.928 54.000 0.210 0.000 0.877 286 D CB 0.583 41.450 40.800 0.111 0.000 1.111 286 D HN 0.109 nan 8.370 nan 0.000 0.478 287 P HA -0.121 nan 4.420 nan 0.000 0.219 287 P C 0.633 177.875 177.300 -0.098 0.000 1.146 287 P CA 1.094 63.960 63.100 -0.390 0.000 0.808 287 P CB 0.286 31.531 31.700 -0.759 0.000 0.779 288 E N -0.691 119.460 120.200 -0.082 0.000 2.285 288 E HA -0.107 4.241 4.350 -0.002 0.000 0.194 288 E C 1.946 178.485 176.600 -0.101 0.000 0.997 288 E CA 0.627 56.979 56.400 -0.079 0.000 0.845 288 E CB -0.136 29.526 29.700 -0.062 0.000 0.782 288 E HN 0.279 nan 8.360 nan 0.000 0.491 289 K N 0.027 120.347 120.400 -0.133 0.000 2.284 289 K HA -0.001 4.318 4.320 -0.002 0.000 0.198 289 K C -0.024 176.282 176.600 -0.490 0.000 1.048 289 K CA 0.539 56.606 56.287 -0.368 0.000 0.987 289 K CB 0.450 32.601 32.500 -0.582 0.000 0.800 289 K HN 0.057 nan 8.250 nan 0.000 0.486 290 Y N 0.639 121.019 120.300 0.133 0.000 2.495 290 Y HA 0.254 4.806 4.550 0.003 0.000 0.362 290 Y C -2.011 174.058 175.900 0.283 0.000 0.956 290 Y CA -2.013 56.201 58.100 0.190 0.000 1.127 290 Y CB 1.230 39.813 38.460 0.206 0.000 1.173 290 Y HN 0.114 nan 8.280 nan 0.000 0.639 291 P HA -0.209 nan 4.420 nan 0.000 0.217 291 P C 1.488 178.927 177.300 0.231 0.000 1.150 291 P CA 1.699 64.875 63.100 0.127 0.000 0.832 291 P CB 0.412 31.961 31.700 -0.252 0.000 0.787 292 A N -0.335 122.612 122.820 0.213 0.000 1.933 292 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 292 A C 2.126 179.895 177.584 0.309 0.000 1.175 292 A CA 1.243 53.441 52.037 0.268 0.000 0.628 292 A CB -1.870 17.239 19.000 0.181 0.000 0.814 292 A HN 0.123 nan 8.150 nan 0.000 0.444 293 F N -0.136 119.896 119.950 0.136 0.000 2.120 293 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 293 F C 1.580 177.278 175.800 -0.170 0.000 1.095 293 F CA 1.651 59.617 58.000 -0.057 0.000 1.249 293 F CB -0.426 38.461 39.000 -0.188 0.000 0.995 293 F HN 0.213 nan 8.300 nan 0.000 0.480 294 F N 0.101 120.079 119.950 0.047 0.000 2.802 294 F HA 0.030 4.555 4.527 -0.003 0.000 0.300 294 F C 1.699 177.436 175.800 -0.105 0.000 1.168 294 F CA 0.276 58.241 58.000 -0.058 0.000 1.433 294 F CB -0.536 38.514 39.000 0.085 0.000 1.115 294 F HN -0.052 nan 8.300 nan 0.000 0.582 295 L N -0.648 120.574 121.223 -0.002 0.000 2.551 295 L HA -0.139 4.200 4.340 -0.002 0.000 0.228 295 L C 2.116 178.811 176.870 -0.291 0.000 1.153 295 L CA 0.292 55.086 54.840 -0.078 0.000 0.851 295 L CB -0.469 41.611 42.059 0.035 0.000 0.959 295 L HN 0.265 nan 8.230 nan 0.000 0.451 296 L N 0.229 121.202 121.223 -0.417 0.000 2.013 296 L HA -0.269 4.069 4.340 -0.002 0.000 0.212 296 L C 2.741 179.288 176.870 -0.538 0.000 1.073 296 L CA 1.423 55.961 54.840 -0.504 0.000 0.753 296 L CB -0.498 41.292 42.059 -0.448 0.000 0.890 296 L HN 0.371 nan 8.230 nan 0.000 0.432 297 K N -0.021 120.118 120.400 -0.434 0.000 2.103 297 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 297 K C 1.797 178.188 176.600 -0.348 0.000 1.048 297 K CA 1.487 57.487 56.287 -0.479 0.000 0.930 297 K CB -0.585 31.815 32.500 -0.166 0.000 0.716 297 K HN 0.291 nan 8.250 nan 0.000 0.444 298 E N 0.969 121.026 120.200 -0.239 0.000 2.150 298 E HA -0.078 4.270 4.350 -0.002 0.000 0.193 298 E C 2.026 178.503 176.600 -0.204 0.000 0.985 298 E CA 1.289 57.586 56.400 -0.172 0.000 0.814 298 E CB -0.175 29.463 29.700 -0.104 0.000 0.752 298 E HN 0.660 nan 8.360 nan 0.000 0.466 299 I N -2.295 118.104 120.570 -0.286 0.000 3.939 299 I HA 0.125 4.293 4.170 -0.002 0.000 0.313 299 I C 1.607 177.532 176.117 -0.321 0.000 1.274 299 I CA -0.037 61.097 61.300 -0.276 0.000 1.301 299 I CB 0.010 37.815 38.000 -0.324 0.000 1.105 299 I HN -0.105 nan 8.210 nan 0.000 0.427 300 K N 1.189 121.345 120.400 -0.407 0.000 2.160 300 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 300 K C 0.897 177.277 176.600 -0.366 0.000 1.047 300 K CA 2.115 58.155 56.287 -0.412 0.000 0.930 300 K CB -0.539 31.620 32.500 -0.568 0.000 0.720 300 K HN 0.334 nan 8.250 nan 0.000 0.450 301 D N 0.424 120.635 120.400 -0.316 0.000 2.349 301 D HA -0.002 4.637 4.640 -0.002 0.000 0.215 301 D C -0.063 176.069 176.300 -0.279 0.000 1.016 301 D CA 0.469 54.309 54.000 -0.266 0.000 0.870 301 D CB 0.573 41.263 40.800 -0.183 0.000 0.917 301 D HN 0.179 nan 8.370 nan 0.000 0.524 302 S N -0.241 115.289 115.700 -0.284 0.000 2.596 302 S HA 0.194 4.662 4.470 -0.002 0.000 0.318 302 S C 0.407 174.883 174.600 -0.207 0.000 1.097 302 S CA -0.630 57.452 58.200 -0.197 0.000 1.080 302 S CB 0.442 63.589 63.200 -0.088 0.000 0.991 302 S HN -0.085 nan 8.310 nan 0.000 0.471 303 Y N 3.331 123.613 120.300 -0.030 0.000 2.421 303 Y HA 0.033 4.582 4.550 -0.002 0.000 0.292 303 Y C 2.460 178.379 175.900 0.032 0.000 1.136 303 Y CA 1.168 59.289 58.100 0.035 0.000 1.255 303 Y CB -0.417 38.107 38.460 0.107 0.000 0.991 303 Y HN 0.835 nan 8.280 nan 0.000 0.552 304 A N 0.118 123.018 122.820 0.134 0.000 1.873 304 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 304 A C 2.191 179.724 177.584 -0.086 0.000 1.186 304 A CA 1.462 53.536 52.037 0.062 0.000 0.616 304 A CB -0.968 18.127 19.000 0.158 0.000 0.823 304 A HN 0.445 nan 8.150 nan 0.000 0.442 305 L N -1.283 119.904 121.223 -0.061 0.000 2.093 305 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 305 L C 2.853 179.691 176.870 -0.053 0.000 1.085 305 L CA 1.267 56.054 54.840 -0.088 0.000 0.755 305 L CB -0.471 41.547 42.059 -0.068 0.000 0.904 305 L HN 0.338 nan 8.230 nan 0.000 0.435 306 R N -0.587 119.886 120.500 -0.044 0.000 2.081 306 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 306 R C 2.315 178.686 176.300 0.119 0.000 1.131 306 R CA 1.930 58.049 56.100 0.031 0.000 0.960 306 R CB -0.607 29.687 30.300 -0.010 0.000 0.856 306 R HN 0.276 nan 8.270 nan 0.000 0.436 307 T N 0.590 115.179 114.554 0.059 0.000 2.777 307 T HA -0.105 4.243 4.350 -0.002 0.000 0.266 307 T C 1.901 176.528 174.700 -0.122 0.000 1.040 307 T CA 1.342 63.451 62.100 0.015 0.000 1.141 307 T CB -0.213 68.666 68.868 0.019 0.000 0.868 307 T HN 0.386 nan 8.240 nan 0.000 0.444 308 A N 0.995 123.644 122.820 -0.286 0.000 1.902 308 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 308 A C 1.993 179.483 177.584 -0.156 0.000 1.181 308 A CA 1.267 53.017 52.037 -0.479 0.000 0.623 308 A CB -0.998 17.468 19.000 -0.890 0.000 0.818 308 A HN 0.478 nan 8.150 nan 0.000 0.443 309 F N 1.619 121.484 119.950 -0.141 0.000 2.091 309 F HA -0.252 4.273 4.527 -0.004 0.000 0.299 309 F C 2.208 178.052 175.800 0.074 0.000 1.103 309 F CA 2.196 60.186 58.000 -0.016 0.000 1.228 309 F CB -0.279 38.743 39.000 0.035 0.000 0.984 309 F HN 0.416 nan 8.300 nan 0.000 0.477 310 N N 0.471 119.296 118.700 0.208 0.000 2.106 310 N HA -0.187 4.552 4.740 -0.002 0.000 0.188 310 N C 2.044 177.558 175.510 0.006 0.000 1.029 310 N CA 1.311 54.455 53.050 0.157 0.000 0.848 310 N CB -0.316 38.208 38.487 0.062 0.000 1.007 310 N HN 0.384 nan 8.380 nan 0.000 0.423 311 A N 1.212 123.988 122.820 -0.074 0.000 1.892 311 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 311 A C 2.453 179.928 177.584 -0.181 0.000 1.188 311 A CA 2.235 54.143 52.037 -0.215 0.000 0.631 311 A CB -1.164 17.562 19.000 -0.456 0.000 0.822 311 A HN 0.528 nan 8.150 nan 0.000 0.447 312 A N -0.431 122.287 122.820 -0.169 0.000 1.933 312 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 312 A C 1.823 179.317 177.584 -0.151 0.000 1.175 312 A CA 2.168 54.120 52.037 -0.141 0.000 0.628 312 A CB -0.721 18.204 19.000 -0.125 0.000 0.814 312 A HN 0.613 nan 8.150 nan 0.000 0.444 313 D N -0.536 119.743 120.400 -0.202 0.000 2.117 313 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 313 D C 1.901 178.158 176.300 -0.072 0.000 0.982 313 D CA 1.556 55.442 54.000 -0.190 0.000 0.828 313 D CB -0.122 40.520 40.800 -0.264 0.000 0.967 313 D HN 0.613 nan 8.370 nan 0.000 0.464 314 E N -0.269 119.911 120.200 -0.033 0.000 2.058 314 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 314 E C 2.359 178.955 176.600 -0.008 0.000 0.997 314 E CA 1.140 57.541 56.400 0.002 0.000 0.801 314 E CB -0.026 29.681 29.700 0.012 0.000 0.746 314 E HN 0.210 nan 8.360 nan 0.000 0.450 315 V N 1.480 121.372 119.914 -0.038 0.000 2.295 315 V HA -0.270 3.848 4.120 -0.002 0.000 0.246 315 V C 2.370 178.461 176.094 -0.004 0.000 1.049 315 V CA 1.901 64.188 62.300 -0.023 0.000 1.024 315 V CB -0.754 31.045 31.823 -0.040 0.000 0.648 315 V HN 0.320 nan 8.190 nan 0.000 0.447 316 A N -0.471 122.333 122.820 -0.028 0.000 1.933 316 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 316 A C 2.389 179.996 177.584 0.039 0.000 1.175 316 A CA 1.956 53.981 52.037 -0.020 0.000 0.628 316 A CB -0.585 18.362 19.000 -0.088 0.000 0.814 316 A HN 0.329 nan 8.150 nan 0.000 0.444 317 V N -0.055 119.881 119.914 0.037 0.000 2.270 317 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 317 V C 2.512 178.715 176.094 0.181 0.000 1.043 317 V CA 2.222 64.596 62.300 0.124 0.000 1.014 317 V CB -0.682 31.193 31.823 0.087 0.000 0.645 317 V HN 0.787 nan 8.190 nan 0.000 0.447 318 E N 0.390 120.652 120.200 0.104 0.000 2.065 318 E HA -0.320 4.029 4.350 -0.002 0.000 0.201 318 E C 2.199 178.847 176.600 0.079 0.000 1.016 318 E CA 1.928 58.376 56.400 0.080 0.000 0.818 318 E CB -0.280 29.452 29.700 0.053 0.000 0.749 318 E HN 0.547 nan 8.360 nan 0.000 0.453 319 A N 0.476 123.345 122.820 0.082 0.000 1.902 319 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 319 A C 2.040 179.689 177.584 0.107 0.000 1.181 319 A CA 1.516 53.598 52.037 0.075 0.000 0.623 319 A CB -0.958 18.081 19.000 0.065 0.000 0.818 319 A HN 0.559 nan 8.150 nan 0.000 0.443 320 F N 0.722 120.678 119.950 0.010 0.000 2.102 320 F HA -0.125 4.401 4.527 -0.003 0.000 0.298 320 F C 1.800 177.629 175.800 0.047 0.000 1.105 320 F CA 1.686 59.703 58.000 0.029 0.000 1.239 320 F CB -0.305 38.712 39.000 0.027 0.000 0.991 320 F HN 0.128 nan 8.300 nan 0.000 0.474 321 L N -0.034 121.139 121.223 -0.083 0.000 2.275 321 L HA -0.160 4.179 4.340 -0.002 0.000 0.215 321 L C 1.788 178.569 176.870 -0.149 0.000 1.119 321 L CA 1.313 56.045 54.840 -0.179 0.000 0.790 321 L CB -0.576 41.488 42.059 0.008 0.000 0.919 321 L HN 0.135 nan 8.230 nan 0.000 0.443 322 K N -0.548 119.803 120.400 -0.083 0.000 2.372 322 K HA 0.200 4.519 4.320 -0.002 0.000 0.200 322 K C 1.128 177.694 176.600 -0.057 0.000 1.022 322 K CA 0.501 56.758 56.287 -0.050 0.000 1.125 322 K CB 0.743 33.238 32.500 -0.009 0.000 0.855 322 K HN 0.297 nan 8.250 nan 0.000 0.524 323 G N 1.842 110.582 108.800 -0.100 0.000 2.176 323 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.253 323 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.253 323 G C 0.896 175.787 174.900 -0.014 0.000 0.979 323 G CA 0.211 45.265 45.100 -0.076 0.000 0.641 323 G HN 0.274 nan 8.290 nan 0.000 0.530 324 R N 0.049 120.554 120.500 0.008 0.000 2.090 324 R HA 0.189 4.527 4.340 -0.002 0.000 0.228 324 R C 1.637 177.971 176.300 0.057 0.000 1.110 324 R CA 1.588 57.706 56.100 0.030 0.000 0.973 324 R CB -0.185 30.133 30.300 0.030 0.000 0.869 324 R HN 0.755 nan 8.270 nan 0.000 0.440 325 I N -1.931 118.696 120.570 0.096 0.000 2.892 325 I HA 0.483 4.652 4.170 -0.002 0.000 0.306 325 I C -0.258 176.000 176.117 0.236 0.000 1.078 325 I CA -1.377 60.002 61.300 0.132 0.000 1.032 325 I CB 1.880 39.944 38.000 0.106 0.000 1.229 325 I HN -0.288 nan 8.210 nan 0.000 0.435 326 R N 1.374 122.010 120.500 0.226 0.000 2.549 326 R HA 0.334 4.673 4.340 -0.002 0.000 0.259 326 R C 0.563 177.056 176.300 0.322 0.000 1.095 326 R CA -0.700 55.606 56.100 0.344 0.000 1.148 326 R CB 0.570 31.018 30.300 0.246 0.000 1.181 326 R HN 0.855 nan 8.270 nan 0.000 0.571 327 F N 1.220 121.275 119.950 0.174 0.000 2.087 327 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 327 F C 2.014 177.735 175.800 -0.132 0.000 1.100 327 F CA 2.458 60.321 58.000 -0.227 0.000 1.226 327 F CB -0.400 38.462 39.000 -0.230 0.000 0.983 327 F HN 0.725 nan 8.300 nan 0.000 0.479 328 G N -0.908 107.932 108.800 0.067 0.000 2.527 328 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.219 328 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.219 328 G C 1.749 176.528 174.900 -0.202 0.000 1.117 328 G CA 0.628 45.744 45.100 0.027 0.000 0.759 328 G HN 0.631 nan 8.290 nan 0.000 0.556 329 G N 0.696 109.392 108.800 -0.174 0.000 2.511 329 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.217 329 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.217 329 G C 1.635 176.367 174.900 -0.281 0.000 1.133 329 G CA 0.400 45.381 45.100 -0.199 0.000 0.792 329 G HN 0.452 nan 8.290 nan 0.000 0.539 330 I N 1.220 121.579 120.570 -0.350 0.000 2.099 330 I HA -0.240 3.929 4.170 -0.002 0.000 0.239 330 I C 2.808 178.760 176.117 -0.274 0.000 1.066 330 I CA 1.684 62.782 61.300 -0.337 0.000 1.324 330 I CB -0.416 37.278 38.000 -0.511 0.000 1.037 330 I HN 0.370 nan 8.210 nan 0.000 0.401 331 H N 1.674 120.597 119.070 -0.245 0.000 2.456 331 H HA -0.095 4.460 4.556 -0.001 0.000 0.296 331 H C 2.131 177.415 175.328 -0.073 0.000 1.079 331 H CA 1.123 57.089 56.048 -0.135 0.000 1.322 331 H CB -0.381 29.327 29.762 -0.089 0.000 1.388 331 H HN 0.340 nan 8.280 nan 0.000 0.538 332 R N 0.660 120.784 120.500 -0.626 0.000 2.075 332 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 332 R C 2.791 179.001 176.300 -0.149 0.000 1.126 332 R CA 1.252 57.149 56.100 -0.339 0.000 0.963 332 R CB -0.124 29.961 30.300 -0.358 0.000 0.858 332 R HN 0.132 nan 8.270 nan 0.000 0.435 333 V N 1.619 121.446 119.914 -0.145 0.000 2.287 333 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 333 V C 2.273 178.332 176.094 -0.058 0.000 1.053 333 V CA 1.843 64.097 62.300 -0.078 0.000 1.027 333 V CB -0.444 31.334 31.823 -0.074 0.000 0.646 333 V HN 0.269 nan 8.190 nan 0.000 0.447 334 I N -0.217 120.305 120.570 -0.080 0.000 2.142 334 I HA -0.269 3.900 4.170 -0.002 0.000 0.240 334 I C 2.574 178.709 176.117 0.031 0.000 1.078 334 I CA 1.829 63.095 61.300 -0.057 0.000 1.343 334 I CB -0.472 37.457 38.000 -0.118 0.000 1.046 334 I HN 0.349 nan 8.210 nan 0.000 0.405 335 E N 0.928 121.157 120.200 0.048 0.000 2.038 335 E HA -0.260 4.089 4.350 -0.002 0.000 0.195 335 E C 2.212 178.839 176.600 0.046 0.000 1.000 335 E CA 1.477 57.920 56.400 0.073 0.000 0.803 335 E CB -0.042 29.708 29.700 0.084 0.000 0.750 335 E HN 0.386 nan 8.360 nan 0.000 0.448 336 K N -0.157 120.252 120.400 0.015 0.000 2.097 336 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 336 K C 2.227 178.845 176.600 0.029 0.000 1.050 336 K CA 1.466 57.754 56.287 0.003 0.000 0.938 336 K CB -0.025 32.459 32.500 -0.026 0.000 0.718 336 K HN 0.068 nan 8.250 nan 0.000 0.442 337 T N 1.849 116.432 114.554 0.050 0.000 2.777 337 T HA -0.065 4.284 4.350 -0.002 0.000 0.266 337 T C 1.797 176.615 174.700 0.196 0.000 1.040 337 T CA 0.891 63.058 62.100 0.112 0.000 1.141 337 T CB -0.143 68.776 68.868 0.084 0.000 0.868 337 T HN 0.103 nan 8.240 nan 0.000 0.444 338 L N 0.828 122.134 121.223 0.139 0.000 2.079 338 L HA -0.128 4.210 4.340 -0.002 0.000 0.210 338 L C 2.707 179.662 176.870 0.141 0.000 1.081 338 L CA 1.386 56.318 54.840 0.153 0.000 0.752 338 L CB -0.631 41.496 42.059 0.114 0.000 0.896 338 L HN 0.356 nan 8.230 nan 0.000 0.433 339 E N -0.037 120.213 120.200 0.083 0.000 2.160 339 E HA -0.211 4.137 4.350 -0.002 0.000 0.195 339 E C 1.735 178.346 176.600 0.018 0.000 0.991 339 E CA 1.061 57.486 56.400 0.041 0.000 0.810 339 E CB 0.000 29.708 29.700 0.012 0.000 0.742 339 E HN 0.504 nan 8.360 nan 0.000 0.466 340 E N -0.396 119.798 120.200 -0.009 0.000 2.511 340 E HA -0.075 4.273 4.350 -0.002 0.000 0.196 340 E C 0.747 177.108 176.600 -0.398 0.000 1.066 340 E CA 0.552 56.847 56.400 -0.176 0.000 0.871 340 E CB 0.047 29.596 29.700 -0.251 0.000 0.863 340 E HN 0.330 nan 8.360 nan 0.000 0.520 341 F N 0.787 120.659 119.950 -0.130 0.000 2.688 341 F HA 0.158 4.683 4.527 -0.003 0.000 0.310 341 F C 0.934 176.716 175.800 -0.030 0.000 1.098 341 F CA -0.402 57.405 58.000 -0.323 0.000 1.228 341 F CB 0.596 39.312 39.000 -0.474 0.000 1.042 341 F HN -0.253 nan 8.300 nan 0.000 0.557 342 Q N 0.601 120.487 119.800 0.143 0.000 2.337 342 Q HA 0.298 4.637 4.340 -0.002 0.000 0.270 342 Q C 1.313 177.420 176.000 0.178 0.000 1.002 342 Q CA 1.087 56.970 55.803 0.133 0.000 0.888 342 Q CB 0.987 29.767 28.738 0.071 0.000 1.222 342 Q HN 0.607 nan 8.270 nan 0.000 0.400 343 G N 2.325 111.219 108.800 0.157 0.000 2.176 343 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.253 343 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.253 343 G C -0.288 174.720 174.900 0.181 0.000 0.979 343 G CA -0.163 45.016 45.100 0.131 0.000 0.641 343 G HN 0.533 nan 8.290 nan 0.000 0.530 344 Y N 1.905 122.245 120.300 0.066 0.000 2.497 344 Y HA 0.432 4.981 4.550 -0.002 0.000 0.334 344 Y C -1.088 174.846 175.900 0.057 0.000 1.199 344 Y CA -1.286 56.866 58.100 0.086 0.000 1.425 344 Y CB 0.288 38.856 38.460 0.181 0.000 1.291 344 Y HN 0.087 nan 8.280 nan 0.000 0.562 345 P HA 0.053 nan 4.420 nan 0.000 0.272 345 P C -1.148 176.208 177.300 0.094 0.000 1.230 345 P CA -0.667 62.472 63.100 0.064 0.000 0.788 345 P CB 0.515 32.223 31.700 0.013 0.000 0.949 346 Q N 2.621 122.444 119.800 0.038 0.000 2.255 346 Q HA 0.144 4.483 4.340 -0.002 0.000 0.280 346 Q C -2.097 173.892 176.000 -0.018 0.000 1.068 346 Q CA -1.239 54.567 55.803 0.005 0.000 0.911 346 Q CB -0.599 28.109 28.738 -0.050 0.000 1.157 346 Q HN 0.246 nan 8.270 nan 0.000 0.380 347 P HA 0.035 nan 4.420 nan 0.000 0.269 347 P C -0.532 176.711 177.300 -0.096 0.000 1.215 347 P CA 0.184 63.312 63.100 0.046 0.000 0.780 347 P CB 0.758 32.574 31.700 0.193 0.000 0.898 348 R N -0.317 120.221 120.500 0.062 0.000 2.394 348 R HA 0.158 4.497 4.340 -0.002 0.000 0.220 348 R C 0.546 177.016 176.300 0.283 0.000 0.887 348 R CA 0.385 56.540 56.100 0.092 0.000 1.034 348 R CB 0.474 30.799 30.300 0.042 0.000 1.179 348 R HN 0.649 nan 8.270 nan 0.000 0.561 349 T N -2.947 111.760 114.554 0.255 0.000 2.865 349 T HA 0.198 4.546 4.350 -0.002 0.000 0.294 349 T C 0.585 175.361 174.700 0.127 0.000 1.119 349 T CA -0.850 61.345 62.100 0.158 0.000 1.007 349 T CB 1.577 70.501 68.868 0.094 0.000 1.225 349 T HN -0.086 nan 8.240 nan 0.000 0.515 350 L N 0.956 122.191 121.223 0.021 0.000 2.042 350 L HA 0.045 4.383 4.340 -0.002 0.000 0.210 350 L C 2.040 178.965 176.870 0.091 0.000 1.076 350 L CA 2.433 57.273 54.840 -0.001 0.000 0.749 350 L CB -1.111 40.913 42.059 -0.059 0.000 0.893 350 L HN 0.967 nan 8.230 nan 0.000 0.432 351 D N -1.051 119.406 120.400 0.095 0.000 2.117 351 D HA -0.212 4.426 4.640 -0.002 0.000 0.197 351 D C 1.684 178.079 176.300 0.159 0.000 0.987 351 D CA 1.350 55.426 54.000 0.125 0.000 0.829 351 D CB 0.016 40.873 40.800 0.096 0.000 0.961 351 D HN 0.417 nan 8.370 nan 0.000 0.460 352 D N -0.406 120.087 120.400 0.155 0.000 2.104 352 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 352 D C 2.279 178.706 176.300 0.212 0.000 0.994 352 D CA 0.797 54.904 54.000 0.177 0.000 0.830 352 D CB -0.466 40.439 40.800 0.174 0.000 0.959 352 D HN 0.160 nan 8.370 nan 0.000 0.452 353 V N 1.142 121.194 119.914 0.231 0.000 2.343 353 V HA -0.221 3.897 4.120 -0.002 0.000 0.247 353 V C 2.290 178.538 176.094 0.258 0.000 1.051 353 V CA 1.677 64.129 62.300 0.255 0.000 1.036 353 V CB -0.456 31.525 31.823 0.263 0.000 0.654 353 V HN 0.217 nan 8.190 nan 0.000 0.451 354 E N -0.295 120.098 120.200 0.322 0.000 2.110 354 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 354 E C 2.485 179.297 176.600 0.353 0.000 0.988 354 E CA 1.007 57.631 56.400 0.373 0.000 0.804 354 E CB -0.165 29.804 29.700 0.448 0.000 0.745 354 E HN 0.517 nan 8.360 nan 0.000 0.458 355 R N 0.298 120.972 120.500 0.289 0.000 2.092 355 R HA -0.085 4.253 4.340 -0.002 0.000 0.231 355 R C 2.361 178.809 176.300 0.248 0.000 1.119 355 R CA 0.945 57.210 56.100 0.276 0.000 0.970 355 R CB -0.205 30.225 30.300 0.216 0.000 0.864 355 R HN 0.188 nan 8.270 nan 0.000 0.440 356 I N -0.321 120.366 120.570 0.194 0.000 2.252 356 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 356 I C 2.699 178.775 176.117 -0.068 0.000 1.102 356 I CA 1.215 62.587 61.300 0.120 0.000 1.385 356 I CB -0.490 37.546 38.000 0.061 0.000 1.064 356 I HN 0.298 nan 8.210 nan 0.000 0.414 357 H N 1.064 119.961 119.070 -0.289 0.000 2.319 357 H HA -0.221 4.334 4.556 -0.003 0.000 0.299 357 H C 2.237 177.278 175.328 -0.478 0.000 1.092 357 H CA 2.165 57.847 56.048 -0.610 0.000 1.302 357 H CB -0.206 28.749 29.762 -1.345 0.000 1.373 357 H HN 0.266 nan 8.280 nan 0.000 0.497 358 F N 0.820 120.665 119.950 -0.175 0.000 2.206 358 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 358 F C 2.796 178.555 175.800 -0.068 0.000 1.090 358 F CA 1.160 59.083 58.000 -0.128 0.000 1.323 358 F CB -0.107 38.899 39.000 0.010 0.000 1.028 358 F HN 0.240 nan 8.300 nan 0.000 0.492 359 E N 0.924 121.235 120.200 0.185 0.000 2.110 359 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 359 E C 2.108 178.848 176.600 0.234 0.000 0.988 359 E CA 1.383 57.915 56.400 0.219 0.000 0.804 359 E CB -0.335 29.554 29.700 0.315 0.000 0.745 359 E HN 0.233 nan 8.360 nan 0.000 0.458 360 A N 0.686 123.580 122.820 0.124 0.000 1.968 360 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 360 A C 2.170 179.703 177.584 -0.086 0.000 1.169 360 A CA 1.177 53.228 52.037 0.024 0.000 0.638 360 A CB -0.483 18.241 19.000 -0.459 0.000 0.812 360 A HN 0.329 nan 8.150 nan 0.000 0.446 361 I N 0.049 120.483 120.570 -0.228 0.000 2.179 361 I HA -0.222 3.946 4.170 -0.002 0.000 0.242 361 I C 2.416 178.506 176.117 -0.045 0.000 1.088 361 I CA 1.689 62.870 61.300 -0.198 0.000 1.357 361 I CB -1.018 36.817 38.000 -0.275 0.000 1.051 361 I HN 0.420 nan 8.210 nan 0.000 0.409 362 K N 1.427 121.835 120.400 0.013 0.000 2.009 362 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 362 K C 2.148 178.780 176.600 0.054 0.000 1.049 362 K CA 1.702 58.019 56.287 0.050 0.000 0.929 362 K CB -0.003 32.543 32.500 0.075 0.000 0.714 362 K HN 0.218 nan 8.250 nan 0.000 0.440 363 K N -0.131 120.314 120.400 0.076 0.000 2.063 363 K HA -0.141 4.177 4.320 -0.002 0.000 0.208 363 K C 2.112 178.753 176.600 0.069 0.000 1.048 363 K CA 1.383 57.716 56.287 0.078 0.000 0.928 363 K CB -0.163 32.401 32.500 0.107 0.000 0.713 363 K HN 0.209 nan 8.250 nan 0.000 0.442 364 A N 1.259 124.107 122.820 0.048 0.000 1.930 364 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 364 A C 2.051 179.650 177.584 0.026 0.000 1.175 364 A CA 1.775 53.825 52.037 0.022 0.000 0.627 364 A CB -0.371 18.613 19.000 -0.026 0.000 0.815 364 A HN 0.301 nan 8.150 nan 0.000 0.443 365 E N 0.466 120.680 120.200 0.024 0.000 2.077 365 E HA -0.165 4.183 4.350 -0.002 0.000 0.193 365 E C 2.117 178.747 176.600 0.049 0.000 0.989 365 E CA 1.531 57.948 56.400 0.029 0.000 0.800 365 E CB -0.313 29.401 29.700 0.023 0.000 0.746 365 E HN 0.582 nan 8.360 nan 0.000 0.452 366 R N -0.225 120.315 120.500 0.067 0.000 2.091 366 R HA -0.095 4.243 4.340 -0.002 0.000 0.238 366 R C 2.414 178.828 176.300 0.190 0.000 1.136 366 R CA 1.496 57.661 56.100 0.108 0.000 0.959 366 R CB -0.481 29.893 30.300 0.123 0.000 0.856 366 R HN 0.153 nan 8.270 nan 0.000 0.437 367 V N 0.516 120.523 119.914 0.156 0.000 2.358 367 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 367 V C 2.184 178.372 176.094 0.156 0.000 1.047 367 V CA 2.135 64.535 62.300 0.167 0.000 1.035 367 V CB -0.585 31.282 31.823 0.073 0.000 0.658 367 V HN 0.397 nan 8.190 nan 0.000 0.452 368 T N -0.294 114.315 114.554 0.090 0.000 2.720 368 T HA -0.235 4.113 4.350 -0.002 0.000 0.268 368 T C 1.799 176.541 174.700 0.071 0.000 1.037 368 T CA 1.818 63.957 62.100 0.065 0.000 1.144 368 T CB -0.269 68.622 68.868 0.037 0.000 0.864 368 T HN 0.588 nan 8.240 nan 0.000 0.444 369 E N -0.048 120.184 120.200 0.053 0.000 2.070 369 E HA -0.176 4.172 4.350 -0.002 0.000 0.197 369 E C 1.975 178.563 176.600 -0.020 0.000 1.004 369 E CA 1.339 57.731 56.400 -0.013 0.000 0.805 369 E CB -0.236 29.422 29.700 -0.071 0.000 0.744 369 E HN 0.596 nan 8.360 nan 0.000 0.451 370 W N 0.818 122.116 121.300 -0.003 0.000 2.338 370 W HA -0.167 4.492 4.660 -0.003 0.000 0.304 370 W C 2.040 178.556 176.519 -0.004 0.000 1.212 370 W CA 0.821 58.164 57.345 -0.004 0.000 1.264 370 W CB -0.189 29.267 29.460 -0.007 0.000 1.142 370 W HN 0.077 nan 8.180 nan 0.000 0.512 371 L N -0.334 121.031 121.223 0.236 0.000 2.313 371 L HA -0.034 4.305 4.340 -0.002 0.000 0.214 371 L C 1.513 178.437 176.870 0.090 0.000 1.119 371 L CA 0.109 55.031 54.840 0.137 0.000 0.809 371 L CB -0.782 41.323 42.059 0.077 0.000 0.933 371 L HN -0.236 nan 8.230 nan 0.000 0.449 372 S N 0.000 115.741 115.700 0.068 0.000 2.498 372 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 372 S CA 0.000 58.225 58.200 0.042 0.000 1.107 372 S CB 0.000 63.211 63.200 0.018 0.000 0.593 372 S HN 0.000 nan 8.310 nan 0.000 0.517