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 3oru_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSFDRPFEAA RPDGENPSAH ETLAEGGRLR PEATYTIPAR QGRAIRXAQG DATA SEQUENCE EALXVINRDG SQIGDFWAFV EGDCGEYLSX EHLRPTLRRV SPRPGDVLVS DATA SEQUENCE NRRRPILTLL EDSSPGVHDT LVASCDVHRY AQLGHEGYHD NCTDNLRXAL DATA SEQUENCE GALGLRPTTV PCPLNLWXNT PVVEGGAXEW RPPVSRRGDH VLFRAELDVV DATA SEQUENCE VVISCCPXDL LPINGEEAQP RALDVRLRPR P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.781 174.700 0.135 0.000 1.109 2 T CA 0.000 62.168 62.100 0.113 0.000 1.349 2 T CB 0.000 68.941 68.868 0.121 0.000 0.612 3 S N 1.390 117.134 115.700 0.072 0.000 2.560 3 S HA 0.499 4.969 4.470 -0.000 0.000 0.284 3 S C 0.825 175.562 174.600 0.229 0.000 1.327 3 S CA -0.040 58.181 58.200 0.034 0.000 1.055 3 S CB -0.130 63.085 63.200 0.025 0.000 0.868 3 S HN 0.538 nan 8.310 nan 0.000 0.506 4 F N 1.414 121.398 119.950 0.056 0.000 2.748 4 F HA 0.005 4.532 4.527 -0.001 0.000 0.299 4 F C 2.041 177.865 175.800 0.040 0.000 1.154 4 F CA 0.270 58.299 58.000 0.049 0.000 1.446 4 F CB -0.432 38.583 39.000 0.025 0.000 1.112 4 F HN 0.758 nan 8.300 nan 0.000 0.584 5 D N 0.139 120.664 120.400 0.208 0.000 2.310 5 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 5 D C 1.288 177.653 176.300 0.110 0.000 0.965 5 D CA 0.448 54.523 54.000 0.126 0.000 0.879 5 D CB -0.585 40.264 40.800 0.082 0.000 0.921 5 D HN 0.257 nan 8.370 nan 0.000 0.510 6 R N 1.434 122.014 120.500 0.132 0.000 2.500 6 R HA 0.513 4.853 4.340 -0.000 0.000 0.277 6 R C -2.601 173.767 176.300 0.114 0.000 1.026 6 R CA -1.562 54.600 56.100 0.103 0.000 1.058 6 R CB -0.891 29.463 30.300 0.090 0.000 1.078 6 R HN 0.084 nan 8.270 nan 0.000 0.509 7 P HA 0.178 nan 4.420 nan 0.000 0.272 7 P C -0.638 176.731 177.300 0.116 0.000 1.223 7 P CA -0.543 62.614 63.100 0.096 0.000 0.784 7 P CB 0.223 31.963 31.700 0.068 0.000 0.923 8 F N 2.273 122.224 119.950 0.003 0.000 2.529 8 F HA 0.108 4.634 4.527 -0.000 0.000 0.365 8 F C 0.538 176.345 175.800 0.012 0.000 1.102 8 F CA 0.608 58.611 58.000 0.005 0.000 1.271 8 F CB 0.481 39.461 39.000 -0.033 0.000 1.120 8 F HN 0.182 nan 8.300 nan 0.000 0.579 9 E N 5.121 124.884 120.200 -0.729 0.000 2.220 9 E HA 0.307 4.657 4.350 -0.000 0.000 0.256 9 E C 0.440 176.668 176.600 -0.620 0.000 0.881 9 E CA -0.229 55.904 56.400 -0.445 0.000 0.766 9 E CB 1.589 31.140 29.700 -0.249 0.000 1.187 9 E HN 0.786 nan 8.360 nan 0.000 0.419 10 A N 2.751 125.403 122.820 -0.279 0.000 1.978 10 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 10 A C 1.829 179.317 177.584 -0.160 0.000 1.170 10 A CA 2.129 54.106 52.037 -0.101 0.000 0.636 10 A CB -0.039 19.013 19.000 0.086 0.000 0.810 10 A HN 0.536 nan 8.150 nan 0.000 0.448 11 A N -1.145 121.576 122.820 -0.165 0.000 2.178 11 A HA 0.188 4.507 4.320 -0.000 0.000 0.211 11 A C 1.411 178.900 177.584 -0.159 0.000 1.157 11 A CA 0.229 52.171 52.037 -0.158 0.000 0.780 11 A CB -0.168 18.751 19.000 -0.136 0.000 0.828 11 A HN 0.444 nan 8.150 nan 0.000 0.476 12 R N 1.339 121.731 120.500 -0.180 0.000 2.216 12 R HA 0.316 4.656 4.340 -0.000 0.000 0.332 12 R C -2.903 173.321 176.300 -0.126 0.000 1.056 12 R CA -1.834 54.177 56.100 -0.148 0.000 0.901 12 R CB 0.459 30.666 30.300 -0.155 0.000 1.039 12 R HN 0.053 nan 8.270 nan 0.000 0.456 13 P HA 0.059 nan 4.420 nan 0.000 0.271 13 P C -0.636 176.634 177.300 -0.050 0.000 1.216 13 P CA -0.166 62.894 63.100 -0.066 0.000 0.776 13 P CB 0.796 32.448 31.700 -0.080 0.000 0.881 14 D N 0.704 121.113 120.400 0.015 0.000 2.349 14 D HA 0.141 4.780 4.640 -0.000 0.000 0.215 14 D C 1.096 177.347 176.300 -0.083 0.000 1.016 14 D CA 0.822 54.847 54.000 0.043 0.000 0.870 14 D CB 0.445 41.329 40.800 0.141 0.000 0.917 14 D HN 0.546 nan 8.370 nan 0.000 0.524 15 G N -0.648 107.991 108.800 -0.268 0.000 2.490 15 G HA2 0.297 4.257 3.960 -0.000 0.000 0.308 15 G HA3 0.297 4.257 3.960 -0.000 0.000 0.308 15 G C -1.862 172.751 174.900 -0.477 0.000 1.286 15 G CA -0.322 44.279 45.100 -0.831 0.000 0.825 15 G HN -0.070 nan 8.290 nan 0.000 0.479 16 E N -0.735 119.184 120.200 -0.469 0.000 2.317 16 E HA 0.697 5.046 4.350 -0.000 0.000 0.270 16 E C -0.607 175.972 176.600 -0.035 0.000 0.885 16 E CA -0.403 55.895 56.400 -0.170 0.000 0.760 16 E CB 1.980 31.610 29.700 -0.116 0.000 1.227 16 E HN 1.216 nan 8.360 nan 0.000 0.434 17 N N 0.887 119.598 118.700 0.018 0.000 2.972 17 N HA 0.525 5.265 4.740 -0.000 0.000 0.262 17 N C -2.553 172.997 175.510 0.067 0.000 1.478 17 N CA -1.465 51.623 53.050 0.064 0.000 0.841 17 N CB 1.332 39.872 38.487 0.088 0.000 1.512 17 N HN 0.240 nan 8.380 nan 0.000 0.548 18 P HA 0.009 nan 4.420 nan 0.000 0.228 18 P C 0.463 177.802 177.300 0.065 0.000 1.151 18 P CA 1.036 64.220 63.100 0.141 0.000 0.770 18 P CB 0.043 31.804 31.700 0.102 0.000 0.786 19 S N -0.168 115.542 115.700 0.017 0.000 2.440 19 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 19 S C 1.972 176.512 174.600 -0.101 0.000 1.010 19 S CA 1.234 59.422 58.200 -0.019 0.000 0.972 19 S CB -0.801 62.395 63.200 -0.007 0.000 0.774 19 S HN 0.225 nan 8.310 nan 0.000 0.501 20 A N 1.064 123.748 122.820 -0.227 0.000 2.015 20 A HA -0.109 4.210 4.320 -0.000 0.000 0.219 20 A C 1.776 179.097 177.584 -0.438 0.000 1.163 20 A CA 1.135 52.916 52.037 -0.428 0.000 0.646 20 A CB -0.370 18.195 19.000 -0.724 0.000 0.806 20 A HN 0.584 nan 8.150 nan 0.000 0.448 21 H N -1.016 118.043 119.070 -0.018 0.000 2.501 21 H HA 0.220 4.776 4.556 -0.000 0.000 0.281 21 H C -0.018 175.305 175.328 -0.008 0.000 0.988 21 H CA 0.096 56.135 56.048 -0.015 0.000 1.232 21 H CB 0.193 29.947 29.762 -0.013 0.000 1.455 21 H HN 0.512 nan 8.280 nan 0.000 0.501 22 E N 2.341 122.604 120.200 0.105 0.000 2.197 22 E HA 0.278 4.627 4.350 -0.000 0.000 0.281 22 E C -0.153 176.470 176.600 0.038 0.000 0.995 22 E CA -0.316 56.128 56.400 0.073 0.000 0.808 22 E CB 1.845 31.590 29.700 0.074 0.000 1.093 22 E HN 0.220 nan 8.360 nan 0.000 0.394 23 T N -0.465 114.109 114.554 0.032 0.000 2.912 23 T HA 0.349 4.698 4.350 -0.000 0.000 0.288 23 T C 1.171 175.888 174.700 0.027 0.000 1.030 23 T CA -0.829 61.279 62.100 0.013 0.000 1.020 23 T CB 0.937 69.803 68.868 -0.004 0.000 1.056 23 T HN 0.340 nan 8.240 nan 0.000 0.480 24 L N 0.639 121.861 121.223 -0.001 0.000 2.083 24 L HA 0.258 4.598 4.340 -0.000 0.000 0.209 24 L C 1.362 178.250 176.870 0.029 0.000 1.083 24 L CA 1.338 56.182 54.840 0.007 0.000 0.752 24 L CB -0.549 41.419 42.059 -0.151 0.000 0.899 24 L HN 0.975 nan 8.230 nan 0.000 0.433 25 A N -1.124 121.677 122.820 -0.032 0.000 2.610 25 A HA 0.428 4.748 4.320 -0.000 0.000 0.291 25 A C -1.110 176.471 177.584 -0.006 0.000 1.086 25 A CA -0.649 51.394 52.037 0.011 0.000 0.677 25 A CB 0.914 19.894 19.000 -0.034 0.000 1.278 25 A HN -0.030 nan 8.150 nan 0.000 0.414 26 E N 0.320 120.528 120.200 0.013 0.000 2.480 26 E HA 0.388 4.738 4.350 -0.000 0.000 0.258 26 E C 1.270 177.863 176.600 -0.011 0.000 0.984 26 E CA 1.909 58.312 56.400 0.004 0.000 0.930 26 E CB 0.070 29.777 29.700 0.013 0.000 0.936 26 E HN 2.167 nan 8.360 nan 0.000 0.466 27 G N 3.302 112.092 108.800 -0.017 0.000 2.166 27 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 27 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 27 G C 0.975 175.854 174.900 -0.036 0.000 0.986 27 G CA 0.616 45.702 45.100 -0.024 0.000 0.683 27 G HN 1.672 nan 8.290 nan 0.000 0.527 28 G N -1.258 107.513 108.800 -0.048 0.000 2.168 28 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.257 28 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.257 28 G C 0.342 175.192 174.900 -0.084 0.000 0.997 28 G CA 0.890 45.946 45.100 -0.073 0.000 0.708 28 G HN 1.006 nan 8.290 nan 0.000 0.520 29 R N 0.173 120.634 120.500 -0.065 0.000 2.233 29 R HA 0.424 4.764 4.340 -0.000 0.000 0.334 29 R C 0.762 177.022 176.300 -0.066 0.000 1.037 29 R CA -0.521 55.549 56.100 -0.049 0.000 0.920 29 R CB 0.511 30.802 30.300 -0.016 0.000 1.137 29 R HN 0.307 nan 8.270 nan 0.000 0.492 30 L N 3.284 124.436 121.223 -0.118 0.000 2.439 30 L HA 0.255 4.594 4.340 -0.000 0.000 0.269 30 L C 0.942 177.849 176.870 0.062 0.000 1.179 30 L CA -0.265 54.476 54.840 -0.166 0.000 0.828 30 L CB 0.351 42.242 42.059 -0.281 0.000 1.106 30 L HN 0.339 nan 8.230 nan 0.000 0.467 31 R N 2.973 123.612 120.500 0.232 0.000 2.489 31 R HA 0.150 4.489 4.340 -0.000 0.000 0.287 31 R C -2.147 174.267 176.300 0.190 0.000 1.053 31 R CA -1.436 54.784 56.100 0.200 0.000 1.036 31 R CB -0.021 30.402 30.300 0.205 0.000 0.966 31 R HN 0.378 nan 8.270 nan 0.000 0.432 32 P HA -0.060 nan 4.420 nan 0.000 0.271 32 P C -0.551 176.806 177.300 0.094 0.000 1.216 32 P CA 0.179 63.339 63.100 0.099 0.000 0.776 32 P CB 0.698 32.439 31.700 0.068 0.000 0.881 33 E N -1.861 118.395 120.200 0.093 0.000 2.791 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.271 33 E C -0.084 176.551 176.600 0.058 0.000 1.044 33 E CA 1.186 57.627 56.400 0.068 0.000 0.814 33 E CB -1.928 27.798 29.700 0.043 0.000 1.400 33 E HN 0.707 nan 8.360 nan 0.000 0.423 34 A N 0.196 123.070 122.820 0.089 0.000 2.342 34 A HA 0.625 4.945 4.320 -0.000 0.000 0.323 34 A C 0.251 177.851 177.584 0.026 0.000 1.125 34 A CA -0.330 51.711 52.037 0.008 0.000 0.785 34 A CB 1.202 20.166 19.000 -0.061 0.000 1.221 34 A HN -0.017 nan 8.150 nan 0.000 0.463 35 T N 2.380 116.901 114.554 -0.055 0.000 2.817 35 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 35 T C -0.962 173.676 174.700 -0.104 0.000 0.964 35 T CA 0.731 62.838 62.100 0.012 0.000 1.085 35 T CB -0.106 68.767 68.868 0.008 0.000 0.921 35 T HN 0.395 nan 8.240 nan 0.000 0.502 36 Y N 0.764 121.096 120.300 0.052 0.000 2.509 36 Y HA 0.481 5.031 4.550 -0.001 0.000 0.341 36 Y C 0.788 176.725 175.900 0.061 0.000 1.038 36 Y CA -0.992 57.140 58.100 0.053 0.000 1.089 36 Y CB 1.862 40.355 38.460 0.057 0.000 1.241 36 Y HN 0.468 nan 8.280 nan 0.000 0.468 37 T N 4.086 118.765 114.554 0.208 0.000 2.770 37 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 37 T C -0.295 174.491 174.700 0.143 0.000 0.988 37 T CA -0.549 61.638 62.100 0.145 0.000 0.957 37 T CB 0.261 69.184 68.868 0.092 0.000 0.930 37 T HN 0.345 nan 8.240 nan 0.000 0.443 38 I N 5.732 126.384 120.570 0.136 0.000 2.337 38 I HA 0.251 4.420 4.170 -0.000 0.000 0.291 38 I C -2.111 174.067 176.117 0.102 0.000 1.046 38 I CA -2.391 58.981 61.300 0.120 0.000 1.324 38 I CB 0.980 39.059 38.000 0.132 0.000 1.409 38 I HN 0.278 nan 8.210 nan 0.000 0.494 39 P HA 0.032 nan 4.420 nan 0.000 0.269 39 P C -0.301 177.041 177.300 0.070 0.000 1.215 39 P CA -0.277 62.865 63.100 0.070 0.000 0.780 39 P CB 0.548 32.284 31.700 0.060 0.000 0.898 40 A N 3.448 126.302 122.820 0.057 0.000 2.587 40 A HA -0.042 4.277 4.320 -0.000 0.000 0.233 40 A C 0.915 178.528 177.584 0.049 0.000 1.049 40 A CA 0.482 52.550 52.037 0.053 0.000 0.754 40 A CB -0.814 18.207 19.000 0.034 0.000 0.977 40 A HN 0.749 nan 8.150 nan 0.000 0.509 41 R N -0.722 119.812 120.500 0.056 0.000 3.922 41 R HA -0.184 4.156 4.340 -0.000 0.000 0.447 41 R C 0.053 176.391 176.300 0.063 0.000 1.035 41 R CA 1.872 57.999 56.100 0.046 0.000 1.289 41 R CB -1.842 28.457 30.300 -0.001 0.000 1.906 41 R HN 0.914 nan 8.270 nan 0.000 0.540 42 Q N -0.571 119.275 119.800 0.078 0.000 2.378 42 Q HA 0.708 5.048 4.340 -0.000 0.000 0.276 42 Q C 0.133 176.194 176.000 0.101 0.000 1.083 42 Q CA -0.414 55.437 55.803 0.080 0.000 0.856 42 Q CB 2.408 31.186 28.738 0.067 0.000 1.383 42 Q HN 0.198 nan 8.270 nan 0.000 0.458 43 G N 0.341 109.194 108.800 0.088 0.000 2.533 43 G HA2 0.738 4.697 3.960 -0.000 0.000 0.304 43 G HA3 0.738 4.697 3.960 -0.000 0.000 0.304 43 G C -1.100 173.836 174.900 0.060 0.000 1.263 43 G CA -0.430 44.728 45.100 0.097 0.000 0.964 43 G HN 0.200 nan 8.290 nan 0.000 0.479 44 R N -0.662 119.875 120.500 0.061 0.000 2.698 44 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 44 R C -0.760 175.547 176.300 0.011 0.000 1.001 44 R CA -0.780 55.336 56.100 0.026 0.000 0.896 44 R CB 1.987 32.307 30.300 0.034 0.000 1.218 44 R HN 0.788 nan 8.270 nan 0.000 0.462 45 A N 2.523 125.330 122.820 -0.022 0.000 2.312 45 A HA 0.811 5.131 4.320 -0.000 0.000 0.328 45 A C -0.417 177.141 177.584 -0.044 0.000 1.158 45 A CA -0.571 51.446 52.037 -0.034 0.000 0.821 45 A CB 0.650 19.616 19.000 -0.056 0.000 1.170 45 A HN 0.593 nan 8.150 nan 0.000 0.490 46 I N 2.154 122.700 120.570 -0.041 0.000 2.500 46 I HA 0.319 4.488 4.170 -0.000 0.000 0.286 46 I C 0.393 176.491 176.117 -0.031 0.000 1.063 46 I CA -0.319 60.952 61.300 -0.049 0.000 1.062 46 I CB 1.854 39.832 38.000 -0.036 0.000 1.223 46 I HN 0.753 nan 8.210 nan 0.000 0.435 50 Q N 0.637 120.454 119.800 0.029 0.000 2.304 50 Q HA 0.300 4.640 4.340 -0.000 0.000 0.315 50 Q C 1.267 177.287 176.000 0.034 0.000 1.075 50 Q CA 2.523 58.344 55.803 0.031 0.000 0.988 50 Q CB 0.274 29.027 28.738 0.024 0.000 1.146 50 Q HN 2.485 nan 8.270 nan 0.000 0.383 51 G N 3.679 112.503 108.800 0.040 0.000 2.241 51 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 51 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 51 G C -0.006 174.923 174.900 0.048 0.000 0.998 51 G CA 0.370 45.495 45.100 0.041 0.000 0.621 51 G HN 0.648 nan 8.290 nan 0.000 0.519 52 E N 0.564 120.795 120.200 0.052 0.000 2.392 52 E HA 0.562 4.912 4.350 -0.000 0.000 0.256 52 E C 0.444 177.093 176.600 0.082 0.000 1.145 52 E CA 0.273 56.710 56.400 0.061 0.000 0.929 52 E CB 1.005 30.740 29.700 0.058 0.000 0.998 52 E HN 0.809 nan 8.360 nan 0.000 0.442 53 A N 1.512 124.387 122.820 0.091 0.000 2.413 53 A HA 0.643 4.963 4.320 -0.000 0.000 0.307 53 A C -1.377 176.293 177.584 0.142 0.000 1.087 53 A CA -0.541 51.568 52.037 0.120 0.000 0.750 53 A CB 1.150 20.209 19.000 0.098 0.000 1.296 53 A HN 0.401 nan 8.150 nan 0.000 0.423 57 I N 3.573 124.367 120.570 0.373 0.000 2.406 57 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 57 I C 0.096 176.248 176.117 0.059 0.000 0.999 57 I CA -0.528 60.914 61.300 0.237 0.000 1.124 57 I CB 2.003 40.094 38.000 0.151 0.000 1.289 57 I HN 0.556 nan 8.210 nan 0.000 0.441 58 N N 6.052 124.602 118.700 -0.250 0.000 2.605 58 N HA 0.097 4.836 4.740 -0.000 0.000 0.258 58 N C 1.174 176.542 175.510 -0.236 0.000 1.156 58 N CA 0.190 52.935 53.050 -0.507 0.000 1.008 58 N CB 0.327 38.121 38.487 -1.154 0.000 1.354 58 N HN 0.577 nan 8.380 nan 0.000 0.509 59 R N 1.940 122.377 120.500 -0.105 0.000 2.096 59 R HA -0.132 4.207 4.340 -0.000 0.000 0.240 59 R C -0.001 176.262 176.300 -0.063 0.000 1.139 59 R CA 1.796 57.867 56.100 -0.047 0.000 0.952 59 R CB 0.290 30.589 30.300 -0.003 0.000 0.854 59 R HN 0.422 nan 8.270 nan 0.000 0.436 60 D N -2.856 117.497 120.400 -0.079 0.000 2.417 60 D HA 0.166 4.806 4.640 -0.000 0.000 0.207 60 D C 0.958 177.198 176.300 -0.100 0.000 1.075 60 D CA 0.937 54.895 54.000 -0.070 0.000 0.851 60 D CB 1.438 42.212 40.800 -0.042 0.000 0.976 60 D HN 0.530 nan 8.370 nan 0.000 0.505 61 G N 0.613 109.314 108.800 -0.165 0.000 2.253 61 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.209 61 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.209 61 G C 1.059 175.831 174.900 -0.213 0.000 0.997 61 G CA 0.317 45.294 45.100 -0.205 0.000 0.640 61 G HN 0.232 nan 8.290 nan 0.000 0.496 62 S N -0.070 115.543 115.700 -0.146 0.000 2.701 62 S HA 0.365 4.835 4.470 -0.000 0.000 0.242 62 S C 0.349 174.925 174.600 -0.041 0.000 1.025 62 S CA 0.201 58.349 58.200 -0.086 0.000 1.016 62 S CB 1.059 64.231 63.200 -0.047 0.000 0.977 62 S HN 0.585 nan 8.310 nan 0.000 0.546 63 Q N 2.038 121.802 119.800 -0.060 0.000 2.288 63 Q HA 0.438 4.777 4.340 -0.000 0.000 0.254 63 Q C -0.743 175.370 176.000 0.188 0.000 0.932 63 Q CA -0.002 55.825 55.803 0.041 0.000 0.902 63 Q CB 0.384 29.142 28.738 0.033 0.000 1.203 63 Q HN 0.342 nan 8.270 nan 0.000 0.415 64 I N 2.606 123.305 120.570 0.214 0.000 2.365 64 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 64 I C 0.529 176.821 176.117 0.291 0.000 1.004 64 I CA -0.615 60.861 61.300 0.293 0.000 1.311 64 I CB 1.600 39.705 38.000 0.175 0.000 1.401 64 I HN 0.711 nan 8.210 nan 0.000 0.491 65 G N 4.162 113.167 108.800 0.342 0.000 2.437 65 G HA2 0.400 4.359 3.960 -0.000 0.000 0.315 65 G HA3 0.400 4.359 3.960 -0.000 0.000 0.315 65 G C -1.041 173.914 174.900 0.092 0.000 1.210 65 G CA -0.446 44.804 45.100 0.251 0.000 0.943 65 G HN 0.504 nan 8.290 nan 0.000 0.471 66 D N 1.224 121.645 120.400 0.035 0.000 2.317 66 D HA 0.376 5.016 4.640 -0.000 0.000 0.252 66 D C -0.798 175.345 176.300 -0.262 0.000 1.174 66 D CA 0.363 54.228 54.000 -0.226 0.000 0.866 66 D CB 1.320 41.942 40.800 -0.296 0.000 1.127 66 D HN 0.215 nan 8.370 nan 0.000 0.467 67 F N 3.573 123.176 119.950 -0.578 0.000 2.518 67 F HA 0.546 5.073 4.527 -0.000 0.000 0.323 67 F C -1.332 174.190 175.800 -0.463 0.000 1.129 67 F CA -0.683 57.110 58.000 -0.345 0.000 0.920 67 F CB 1.059 39.877 39.000 -0.303 0.000 1.160 67 F HN 0.246 nan 8.300 nan 0.000 0.440 68 W N 4.652 125.629 121.300 -0.538 0.000 2.962 68 W HA 0.791 5.451 4.660 0.000 0.000 0.341 68 W C -1.188 174.893 176.519 -0.729 0.000 1.155 68 W CA -1.450 55.611 57.345 -0.475 0.000 1.165 68 W CB 2.016 31.318 29.460 -0.264 0.000 1.435 68 W HN 0.750 nan 8.180 nan 0.000 0.546 69 A N 1.883 124.459 122.820 -0.407 0.000 2.488 69 A HA 0.855 5.175 4.320 -0.000 0.000 0.298 69 A C -1.983 175.292 177.584 -0.515 0.000 1.044 69 A CA -0.511 51.313 52.037 -0.356 0.000 0.693 69 A CB 1.140 20.016 19.000 -0.206 0.000 1.272 69 A HN 0.396 nan 8.150 nan 0.000 0.402 70 F N 1.054 121.016 119.950 0.021 0.000 2.546 70 F HA 0.541 5.067 4.527 -0.000 0.000 0.320 70 F C 0.411 176.223 175.800 0.019 0.000 1.076 70 F CA -0.915 57.116 58.000 0.052 0.000 0.928 70 F CB 2.079 41.091 39.000 0.020 0.000 1.189 70 F HN 0.329 nan 8.300 nan 0.000 0.465 71 V N 1.504 121.525 119.914 0.178 0.000 2.655 71 V HA 0.011 4.131 4.120 -0.000 0.000 0.300 71 V C 0.216 176.368 176.094 0.095 0.000 1.044 71 V CA -0.325 62.031 62.300 0.095 0.000 1.095 71 V CB 0.833 32.686 31.823 0.050 0.000 0.952 71 V HN 0.694 nan 8.190 nan 0.000 0.485 72 E N 3.814 124.049 120.200 0.059 0.000 2.480 72 E HA 0.318 4.668 4.350 -0.000 0.000 0.258 72 E C 1.132 177.748 176.600 0.026 0.000 0.984 72 E CA 1.158 57.581 56.400 0.037 0.000 0.930 72 E CB 0.091 29.806 29.700 0.024 0.000 0.936 72 E HN 0.967 nan 8.360 nan 0.000 0.466 73 G N 3.984 112.793 108.800 0.016 0.000 2.176 73 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 73 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 73 G C -0.059 174.849 174.900 0.013 0.000 0.979 73 G CA 0.247 45.351 45.100 0.007 0.000 0.641 73 G HN 0.729 nan 8.290 nan 0.000 0.530 74 D N -0.977 119.444 120.400 0.035 0.000 2.351 74 D HA 0.421 5.061 4.640 -0.000 0.000 0.235 74 D C 1.029 177.396 176.300 0.111 0.000 1.331 74 D CA 0.084 54.114 54.000 0.050 0.000 0.959 74 D CB -0.115 40.710 40.800 0.042 0.000 1.432 74 D HN 0.017 nan 8.370 nan 0.000 0.544 75 C N 1.957 121.307 119.300 0.084 0.000 2.491 75 C HA 0.197 4.657 4.460 -0.000 0.000 0.277 75 C C 2.393 177.585 174.990 0.335 0.000 1.455 75 C CA 0.812 59.923 59.018 0.154 0.000 1.758 75 C CB -1.098 26.540 27.740 -0.170 0.000 1.745 75 C HN 0.743 nan 8.230 nan 0.000 0.558 76 G N -0.097 108.837 108.800 0.224 0.000 2.650 76 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.214 76 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.214 76 G C 0.408 175.421 174.900 0.189 0.000 1.136 76 G CA 0.213 45.462 45.100 0.248 0.000 0.789 76 G HN 0.643 nan 8.290 nan 0.000 0.536 77 E N -0.191 120.090 120.200 0.135 0.000 2.176 77 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 77 E C -1.357 175.245 176.600 0.003 0.000 0.893 77 E CA -1.071 55.268 56.400 -0.102 0.000 0.761 77 E CB 1.086 30.735 29.700 -0.085 0.000 1.133 77 E HN 0.269 nan 8.360 nan 0.000 0.409 78 Y N 1.337 121.609 120.300 -0.046 0.000 2.609 78 Y HA 0.370 4.919 4.550 -0.001 0.000 0.336 78 Y C -1.143 174.664 175.900 -0.154 0.000 1.129 78 Y CA -1.618 56.371 58.100 -0.184 0.000 1.040 78 Y CB 0.295 38.571 38.460 -0.307 0.000 1.310 78 Y HN 0.399 nan 8.280 nan 0.000 0.460 79 L N 2.517 123.733 121.223 -0.012 0.000 2.601 79 L HA 0.370 4.710 4.340 -0.000 0.000 0.277 79 L C 0.175 177.143 176.870 0.163 0.000 1.219 79 L CA 1.210 56.063 54.840 0.023 0.000 0.915 79 L CB 0.011 42.066 42.059 -0.006 0.000 1.160 79 L HN 0.828 nan 8.230 nan 0.000 0.494 83 H N 1.460 120.537 119.070 0.013 0.000 2.486 83 H HA 0.341 4.897 4.556 -0.000 0.000 0.287 83 H C 2.270 177.595 175.328 -0.006 0.000 1.010 83 H CA 1.164 57.210 56.048 -0.003 0.000 1.324 83 H CB 0.571 30.322 29.762 -0.019 0.000 1.446 83 H HN 0.083 nan 8.280 nan 0.000 0.537 84 L N 0.728 122.014 121.223 0.104 0.000 2.012 84 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 84 L C 2.110 178.994 176.870 0.023 0.000 1.073 84 L CA 1.581 56.452 54.840 0.052 0.000 0.748 84 L CB -0.060 42.022 42.059 0.039 0.000 0.891 84 L HN 0.167 nan 8.230 nan 0.000 0.431 85 R N -0.014 120.491 120.500 0.008 0.000 2.070 85 R HA -0.114 4.226 4.340 -0.000 0.000 0.233 85 R C -0.412 175.882 176.300 -0.010 0.000 1.137 85 R CA 1.904 58.000 56.100 -0.007 0.000 0.945 85 R CB -1.688 28.601 30.300 -0.017 0.000 0.845 85 R HN 0.477 nan 8.270 nan 0.000 0.430 86 P HA -0.040 nan 4.420 nan 0.000 0.221 86 P C 0.815 178.115 177.300 -0.000 0.000 1.150 86 P CA 1.353 64.444 63.100 -0.015 0.000 0.800 86 P CB 0.005 31.687 31.700 -0.029 0.000 0.787 87 T N 0.783 115.344 114.554 0.012 0.000 2.777 87 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 87 T C 1.859 176.563 174.700 0.007 0.000 1.040 87 T CA 1.070 63.179 62.100 0.016 0.000 1.141 87 T CB -0.629 68.256 68.868 0.028 0.000 0.868 87 T HN 0.097 nan 8.240 nan 0.000 0.444 88 L N 0.132 121.358 121.223 0.005 0.000 2.418 88 L HA 0.226 4.566 4.340 -0.000 0.000 0.218 88 L C 0.672 177.540 176.870 -0.004 0.000 1.125 88 L CA 0.154 54.994 54.840 -0.000 0.000 0.835 88 L CB -0.281 41.776 42.059 -0.002 0.000 0.953 88 L HN 0.188 nan 8.230 nan 0.000 0.454 89 R N 1.342 121.839 120.500 -0.005 0.000 3.333 89 R HA -0.196 4.144 4.340 -0.000 0.000 0.256 89 R C -0.271 176.023 176.300 -0.009 0.000 1.010 89 R CA 0.596 56.691 56.100 -0.008 0.000 0.680 89 R CB -1.874 28.422 30.300 -0.007 0.000 1.102 89 R HN 0.584 nan 8.270 nan 0.000 0.440 90 R N -3.012 117.482 120.500 -0.009 0.000 2.716 90 R HA 0.395 4.734 4.340 -0.000 0.000 0.271 90 R C -0.023 176.271 176.300 -0.010 0.000 1.028 90 R CA -0.840 55.255 56.100 -0.009 0.000 0.883 90 R CB 0.886 31.181 30.300 -0.009 0.000 1.250 90 R HN -0.070 nan 8.270 nan 0.000 0.465 91 V N -0.182 119.727 119.914 -0.009 0.000 2.788 91 V HA 0.105 4.225 4.120 -0.000 0.000 0.251 91 V C 0.057 176.148 176.094 -0.006 0.000 1.068 91 V CA 1.801 64.096 62.300 -0.009 0.000 1.090 91 V CB 0.520 32.338 31.823 -0.009 0.000 0.710 91 V HN 0.705 nan 8.190 nan 0.000 0.467 92 S N 0.069 115.766 115.700 -0.004 0.000 2.540 92 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 92 S C -3.005 171.591 174.600 -0.007 0.000 1.123 92 S CA -1.274 56.927 58.200 0.002 0.000 0.907 92 S CB 2.326 65.539 63.200 0.022 0.000 1.081 92 S HN 0.258 nan 8.310 nan 0.000 0.476 93 P HA 0.488 nan 4.420 nan 0.000 0.279 93 P C -1.174 176.095 177.300 -0.051 0.000 1.252 93 P CA -0.639 62.434 63.100 -0.045 0.000 0.811 93 P CB 0.849 32.507 31.700 -0.069 0.000 1.035 94 R N 1.170 121.638 120.500 -0.053 0.000 2.854 94 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 94 R C -2.487 173.765 176.300 -0.081 0.000 0.994 94 R CA -2.407 53.659 56.100 -0.057 0.000 0.945 94 R CB 0.833 31.113 30.300 -0.033 0.000 1.194 94 R HN 0.298 nan 8.270 nan 0.000 0.476 95 P HA -0.022 nan 4.420 nan 0.000 0.265 95 P C 0.494 177.758 177.300 -0.059 0.000 1.193 95 P CA 1.129 64.172 63.100 -0.095 0.000 0.765 95 P CB 0.549 32.197 31.700 -0.086 0.000 0.823 96 G N 1.926 110.693 108.800 -0.054 0.000 2.234 96 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.235 96 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.235 96 G C -0.147 174.738 174.900 -0.024 0.000 0.997 96 G CA -0.354 44.727 45.100 -0.031 0.000 0.623 96 G HN 0.506 nan 8.290 nan 0.000 0.514 97 D N 0.999 121.380 120.400 -0.032 0.000 2.351 97 D HA 0.460 5.099 4.640 -0.000 0.000 0.251 97 D C 0.662 176.959 176.300 -0.004 0.000 1.137 97 D CA -0.055 53.934 54.000 -0.019 0.000 0.879 97 D CB 1.814 42.599 40.800 -0.025 0.000 1.181 97 D HN 0.166 nan 8.370 nan 0.000 0.448 98 V N 3.867 123.784 119.914 0.005 0.000 2.488 98 V HA 0.151 4.271 4.120 -0.000 0.000 0.277 98 V C 0.490 176.596 176.094 0.020 0.000 1.046 98 V CA -0.468 61.842 62.300 0.017 0.000 0.986 98 V CB 0.536 32.367 31.823 0.013 0.000 0.989 98 V HN 0.279 nan 8.190 nan 0.000 0.475 99 L N 6.493 127.736 121.223 0.033 0.000 2.282 99 L HA 0.628 4.968 4.340 -0.000 0.000 0.288 99 L C -0.014 176.870 176.870 0.022 0.000 1.033 99 L CA -0.688 54.172 54.840 0.032 0.000 0.807 99 L CB 1.554 43.644 42.059 0.051 0.000 1.209 99 L HN 0.588 nan 8.230 nan 0.000 0.423 100 V N 0.149 120.074 119.914 0.017 0.000 2.834 100 V HA 0.688 4.808 4.120 -0.000 0.000 0.313 100 V C 0.488 176.564 176.094 -0.030 0.000 1.060 100 V CA -0.548 61.749 62.300 -0.004 0.000 0.989 100 V CB 1.639 33.464 31.823 0.003 0.000 1.041 100 V HN 0.880 nan 8.190 nan 0.000 0.459 101 S N 1.885 117.531 115.700 -0.090 0.000 2.652 101 S HA 0.185 4.655 4.470 -0.000 0.000 0.267 101 S C 1.025 175.420 174.600 -0.342 0.000 1.201 101 S CA 0.020 58.109 58.200 -0.185 0.000 0.996 101 S CB 0.381 63.462 63.200 -0.199 0.000 1.054 101 S HN 1.100 nan 8.310 nan 0.000 0.561 102 N N 0.234 118.591 118.700 -0.571 0.000 2.573 102 N HA -0.098 4.641 4.740 -0.000 0.000 0.187 102 N C 0.980 176.057 175.510 -0.722 0.000 1.107 102 N CA 0.506 52.991 53.050 -0.941 0.000 0.918 102 N CB -0.481 37.504 38.487 -0.837 0.000 0.966 102 N HN 0.622 nan 8.380 nan 0.000 0.448 103 R N 0.201 120.451 120.500 -0.417 0.000 2.359 103 R HA 0.281 4.621 4.340 -0.000 0.000 0.231 103 R C 0.068 176.268 176.300 -0.167 0.000 0.913 103 R CA -0.194 55.760 56.100 -0.243 0.000 1.075 103 R CB 0.172 30.376 30.300 -0.160 0.000 1.087 103 R HN 0.137 nan 8.270 nan 0.000 0.515 104 R N 0.461 120.851 120.500 -0.184 0.000 3.875 104 R HA -0.202 4.138 4.340 -0.000 0.000 0.321 104 R C -0.515 175.758 176.300 -0.045 0.000 1.196 104 R CA 1.213 57.275 56.100 -0.064 0.000 0.868 104 R CB -1.805 28.494 30.300 -0.002 0.000 1.333 104 R HN 0.365 nan 8.270 nan 0.000 0.522 105 R N -0.008 120.454 120.500 -0.064 0.000 2.720 105 R HA 0.602 4.942 4.340 -0.000 0.000 0.272 105 R C -2.808 173.473 176.300 -0.031 0.000 0.991 105 R CA -2.225 53.851 56.100 -0.040 0.000 1.010 105 R CB 0.949 31.224 30.300 -0.041 0.000 1.141 105 R HN -0.291 nan 8.270 nan 0.000 0.494 106 P HA 0.027 nan 4.420 nan 0.000 0.267 106 P C -0.402 176.896 177.300 -0.004 0.000 1.205 106 P CA 0.112 63.210 63.100 -0.003 0.000 0.765 106 P CB 0.668 32.371 31.700 0.006 0.000 0.828 107 I N 2.597 123.169 120.570 0.003 0.000 4.197 107 I HA 0.224 4.394 4.170 -0.000 0.000 0.307 107 I C -0.307 175.829 176.117 0.032 0.000 1.236 107 I CA 0.370 61.673 61.300 0.006 0.000 1.321 107 I CB 0.546 38.537 38.000 -0.016 0.000 1.309 107 I HN 0.155 nan 8.210 nan 0.000 0.450 108 L N -0.005 121.249 121.223 0.051 0.000 2.415 108 L HA 0.474 4.814 4.340 -0.000 0.000 0.256 108 L C -0.982 175.951 176.870 0.105 0.000 1.010 108 L CA -0.681 54.219 54.840 0.099 0.000 0.826 108 L CB 2.289 44.426 42.059 0.130 0.000 1.405 108 L HN -0.198 nan 8.230 nan 0.000 0.410 109 T N 2.090 116.718 114.554 0.123 0.000 2.807 109 T HA 0.428 4.778 4.350 -0.000 0.000 0.279 109 T C -0.676 174.077 174.700 0.087 0.000 0.993 109 T CA -0.412 61.738 62.100 0.082 0.000 0.970 109 T CB 1.731 70.626 68.868 0.045 0.000 0.950 109 T HN 0.262 nan 8.240 nan 0.000 0.441 110 L N 4.694 125.922 121.223 0.008 0.000 2.369 110 L HA 0.337 4.677 4.340 -0.000 0.000 0.279 110 L C 0.464 177.234 176.870 -0.167 0.000 1.108 110 L CA 0.218 54.941 54.840 -0.195 0.000 0.852 110 L CB -0.243 41.660 42.059 -0.259 0.000 1.169 110 L HN 0.738 nan 8.230 nan 0.000 0.452 111 L N 3.345 124.454 121.223 -0.189 0.000 2.316 111 L HA 0.327 4.667 4.340 -0.000 0.000 0.207 111 L C 0.398 177.205 176.870 -0.106 0.000 1.070 111 L CA 0.261 55.041 54.840 -0.101 0.000 0.820 111 L CB 0.088 42.121 42.059 -0.043 0.000 0.992 111 L HN 0.632 nan 8.230 nan 0.000 0.466 112 E N -0.802 119.296 120.200 -0.170 0.000 2.390 112 E HA 0.342 4.691 4.350 -0.000 0.000 0.277 112 E C -1.475 174.946 176.600 -0.298 0.000 0.939 112 E CA -0.588 55.722 56.400 -0.150 0.000 0.769 112 E CB 2.664 32.370 29.700 0.010 0.000 1.251 112 E HN -0.185 nan 8.360 nan 0.000 0.450 113 D N 0.676 120.915 120.400 -0.268 0.000 2.452 113 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 113 D C -0.094 176.105 176.300 -0.169 0.000 1.366 113 D CA -0.276 53.575 54.000 -0.249 0.000 0.986 113 D CB 1.157 41.882 40.800 -0.124 0.000 1.420 113 D HN 0.352 nan 8.370 nan 0.000 0.583 114 S N 1.379 116.944 115.700 -0.225 0.000 2.562 114 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 114 S C 1.113 175.719 174.600 0.010 0.000 0.975 114 S CA 0.330 58.493 58.200 -0.062 0.000 0.918 114 S CB -0.238 62.972 63.200 0.016 0.000 0.772 114 S HN 0.437 nan 8.310 nan 0.000 0.531 115 S N 2.092 117.825 115.700 0.055 0.000 2.652 115 S HA 0.401 4.871 4.470 -0.000 0.000 0.267 115 S C -2.041 172.577 174.600 0.030 0.000 1.201 115 S CA -1.020 57.224 58.200 0.074 0.000 0.996 115 S CB -0.295 63.019 63.200 0.189 0.000 1.054 115 S HN 0.083 nan 8.310 nan 0.000 0.561 116 P HA 0.210 nan 4.420 nan 0.000 0.239 116 P C 0.774 178.059 177.300 -0.026 0.000 1.184 116 P CA 1.188 64.282 63.100 -0.009 0.000 0.760 116 P CB -0.387 31.304 31.700 -0.014 0.000 0.884 117 G N -1.939 106.836 108.800 -0.042 0.000 2.134 117 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 117 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 117 G C -0.052 174.749 174.900 -0.165 0.000 0.993 117 G CA -0.421 44.653 45.100 -0.042 0.000 0.669 117 G HN 0.258 nan 8.290 nan 0.000 0.519 118 V N 3.069 122.786 119.914 -0.327 0.000 2.406 118 V HA 0.653 4.773 4.120 -0.000 0.000 0.272 118 V C 0.355 176.029 176.094 -0.700 0.000 1.043 118 V CA -0.347 61.763 62.300 -0.317 0.000 0.915 118 V CB 1.024 32.756 31.823 -0.152 0.000 0.988 118 V HN 0.406 nan 8.190 nan 0.000 0.466 119 H N 2.456 121.493 119.070 -0.055 0.000 3.008 119 H HA 0.449 5.005 4.556 0.000 0.000 0.354 119 H C -1.237 174.053 175.328 -0.062 0.000 1.252 119 H CA -0.886 55.105 56.048 -0.096 0.000 1.117 119 H CB 2.582 32.234 29.762 -0.183 0.000 1.857 119 H HN 0.714 nan 8.280 nan 0.000 0.547 120 D N -0.022 120.416 120.400 0.064 0.000 2.375 120 D HA 0.237 4.877 4.640 -0.000 0.000 0.247 120 D C 0.588 176.886 176.300 -0.003 0.000 1.061 120 D CA -0.457 53.558 54.000 0.025 0.000 0.834 120 D CB 1.482 42.298 40.800 0.027 0.000 1.247 120 D HN 0.590 nan 8.370 nan 0.000 0.489 121 T N 0.878 115.427 114.554 -0.008 0.000 3.044 121 T HA 0.120 4.469 4.350 -0.000 0.000 0.260 121 T C 1.192 175.883 174.700 -0.015 0.000 1.019 121 T CA -0.166 61.921 62.100 -0.023 0.000 0.921 121 T CB -0.002 68.855 68.868 -0.018 0.000 1.053 121 T HN 0.270 nan 8.240 nan 0.000 0.533 122 L N 1.175 122.395 121.223 -0.006 0.000 2.354 122 L HA 0.438 4.778 4.340 -0.000 0.000 0.212 122 L C 0.493 177.366 176.870 0.004 0.000 1.091 122 L CA 0.522 55.361 54.840 -0.002 0.000 0.828 122 L CB 0.364 42.423 42.059 -0.001 0.000 0.973 122 L HN 0.168 nan 8.230 nan 0.000 0.461 123 V N 0.207 120.125 119.914 0.007 0.000 2.398 123 V HA 0.655 4.774 4.120 -0.000 0.000 0.286 123 V C 0.533 176.636 176.094 0.016 0.000 1.026 123 V CA -1.353 60.958 62.300 0.018 0.000 0.868 123 V CB 1.088 32.933 31.823 0.037 0.000 0.982 123 V HN 0.172 nan 8.190 nan 0.000 0.443 124 A N 4.219 127.057 122.820 0.031 0.000 2.492 124 A HA 0.388 4.708 4.320 -0.000 0.000 0.236 124 A C 0.896 178.522 177.584 0.070 0.000 1.078 124 A CA 0.247 52.318 52.037 0.057 0.000 0.773 124 A CB 0.012 19.047 19.000 0.060 0.000 1.023 124 A HN 1.203 nan 8.150 nan 0.000 0.504 125 S N 0.411 116.193 115.700 0.136 0.000 2.562 125 S HA 0.317 4.787 4.470 -0.000 0.000 0.281 125 S C 0.622 175.310 174.600 0.148 0.000 1.333 125 S CA -0.273 58.034 58.200 0.178 0.000 1.052 125 S CB -0.437 63.011 63.200 0.413 0.000 0.884 125 S HN 1.622 nan 8.310 nan 0.000 0.506 126 C N 2.088 121.458 119.300 0.116 0.000 2.703 126 C HA 0.681 5.141 4.460 -0.000 0.000 0.411 126 C C 0.049 175.126 174.990 0.144 0.000 1.290 126 C CA -0.447 58.603 59.018 0.053 0.000 2.054 126 C CB -1.094 26.644 27.740 -0.003 0.000 2.732 126 C HN 1.044 nan 8.230 nan 0.000 0.650 127 D N 0.163 120.623 120.400 0.101 0.000 2.665 127 D HA 0.365 5.005 4.640 -0.000 0.000 0.287 127 D C 0.601 176.972 176.300 0.118 0.000 1.266 127 D CA -0.219 53.867 54.000 0.142 0.000 0.830 127 D CB 0.939 41.837 40.800 0.163 0.000 1.356 127 D HN 0.793 nan 8.370 nan 0.000 0.437 128 V N -1.896 118.028 119.914 0.016 0.000 2.594 128 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 128 V C 1.596 177.654 176.094 -0.060 0.000 1.069 128 V CA 1.541 63.829 62.300 -0.021 0.000 1.082 128 V CB -1.148 30.628 31.823 -0.078 0.000 0.680 128 V HN 0.575 nan 8.190 nan 0.000 0.469 129 H N 0.852 120.029 119.070 0.179 0.000 2.389 129 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 129 H C 2.433 177.797 175.328 0.061 0.000 1.081 129 H CA 2.085 58.226 56.048 0.154 0.000 1.345 129 H CB -0.194 29.686 29.762 0.196 0.000 1.393 129 H HN 0.415 nan 8.280 nan 0.000 0.520 130 R N 0.918 121.443 120.500 0.042 0.000 2.083 130 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 130 R C 1.867 178.011 176.300 -0.261 0.000 1.137 130 R CA 1.391 57.397 56.100 -0.158 0.000 0.951 130 R CB -0.861 29.229 30.300 -0.350 0.000 0.851 130 R HN 0.233 nan 8.270 nan 0.000 0.434 131 Y N -0.134 120.117 120.300 -0.080 0.000 2.242 131 Y HA 0.055 4.605 4.550 -0.001 0.000 0.291 131 Y C 2.326 178.238 175.900 0.022 0.000 1.137 131 Y CA 1.161 59.178 58.100 -0.140 0.000 1.181 131 Y CB -0.688 37.567 38.460 -0.341 0.000 0.989 131 Y HN 0.227 nan 8.280 nan 0.000 0.527 132 A N 0.466 123.394 122.820 0.180 0.000 1.933 132 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 132 A C 2.155 179.812 177.584 0.122 0.000 1.175 132 A CA 1.837 53.974 52.037 0.167 0.000 0.628 132 A CB -0.833 18.269 19.000 0.171 0.000 0.814 132 A HN 0.632 nan 8.150 nan 0.000 0.444 133 Q N -0.597 119.259 119.800 0.093 0.000 2.472 133 Q HA 0.145 4.484 4.340 -0.000 0.000 0.208 133 Q C 1.128 177.158 176.000 0.050 0.000 0.958 133 Q CA 0.753 56.598 55.803 0.069 0.000 0.932 133 Q CB -0.230 28.546 28.738 0.064 0.000 1.007 133 Q HN 0.593 nan 8.270 nan 0.000 0.508 134 L N -0.190 121.058 121.223 0.042 0.000 2.667 134 L HA 0.366 4.706 4.340 -0.000 0.000 0.232 134 L C 0.930 177.854 176.870 0.090 0.000 1.138 134 L CA 0.408 55.275 54.840 0.046 0.000 0.921 134 L CB 0.487 42.544 42.059 -0.003 0.000 1.180 134 L HN 0.545 nan 8.230 nan 0.000 0.487 135 G N -0.909 107.954 108.800 0.107 0.000 2.176 135 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.232 135 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.232 135 G C 0.171 175.148 174.900 0.128 0.000 0.986 135 G CA -0.135 45.026 45.100 0.101 0.000 0.643 135 G HN 0.441 nan 8.290 nan 0.000 0.522 136 H N 1.519 120.642 119.070 0.089 0.000 2.732 136 H HA 0.563 5.119 4.556 -0.001 0.000 0.351 136 H C 0.440 175.819 175.328 0.086 0.000 1.090 136 H CA 1.328 57.438 56.048 0.104 0.000 1.431 136 H CB 0.716 30.572 29.762 0.157 0.000 1.447 136 H HN 0.639 nan 8.280 nan 0.000 0.582 137 E N 2.863 122.776 120.200 -0.479 0.000 2.174 137 E HA 0.541 4.891 4.350 -0.000 0.000 0.282 137 E C 0.761 177.228 176.600 -0.222 0.000 0.992 137 E CA -0.418 55.834 56.400 -0.248 0.000 0.803 137 E CB 0.537 30.130 29.700 -0.180 0.000 1.090 137 E HN 1.171 nan 8.360 nan 0.000 0.396 138 G N 0.526 109.331 108.800 0.009 0.000 2.725 138 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.220 138 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.220 138 G C -0.179 174.874 174.900 0.256 0.000 1.357 138 G CA -0.282 44.882 45.100 0.106 0.000 0.866 138 G HN 1.583 nan 8.290 nan 0.000 0.548 139 Y N 2.117 122.485 120.300 0.115 0.000 2.511 139 Y HA 0.545 5.095 4.550 -0.000 0.000 0.332 139 Y C 0.701 176.677 175.900 0.127 0.000 1.177 139 Y CA 0.351 58.515 58.100 0.107 0.000 1.422 139 Y CB 0.594 39.077 38.460 0.038 0.000 1.271 139 Y HN 0.738 nan 8.280 nan 0.000 0.550 140 H N 5.389 123.969 119.070 -0.817 0.000 2.538 140 H HA 0.240 4.796 4.556 -0.000 0.000 0.353 140 H C -0.825 173.735 175.328 -1.281 0.000 1.109 140 H CA -0.942 54.518 56.048 -0.980 0.000 1.192 140 H CB 1.148 30.159 29.762 -1.252 0.000 1.555 140 H HN 0.765 nan 8.280 nan 0.000 0.518 141 D N 2.363 122.311 120.400 -0.752 0.000 2.478 141 D HA -0.032 4.608 4.640 -0.000 0.000 0.234 141 D C 0.073 176.270 176.300 -0.171 0.000 1.154 141 D CA 0.911 54.705 54.000 -0.343 0.000 0.874 141 D CB 0.655 41.348 40.800 -0.179 0.000 1.198 141 D HN 0.664 nan 8.370 nan 0.000 0.455 142 N N -0.994 117.704 118.700 -0.003 0.000 2.598 142 N HA 0.169 4.909 4.740 -0.000 0.000 0.263 142 N C -0.211 175.409 175.510 0.183 0.000 1.254 142 N CA -0.788 52.356 53.050 0.156 0.000 0.863 142 N CB 0.431 39.042 38.487 0.207 0.000 1.586 142 N HN 0.195 nan 8.380 nan 0.000 0.491 143 C N -0.240 119.203 119.300 0.239 0.000 2.435 143 C HA -0.061 4.398 4.460 -0.000 0.000 0.279 143 C C 2.349 177.518 174.990 0.299 0.000 1.321 143 C CA 1.284 60.486 59.018 0.305 0.000 1.752 143 C CB -1.304 26.650 27.740 0.357 0.000 1.959 143 C HN 0.886 nan 8.230 nan 0.000 0.500 144 T N 0.662 115.360 114.554 0.240 0.000 2.737 144 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 144 T C 1.339 176.066 174.700 0.044 0.000 1.038 144 T CA 1.651 63.838 62.100 0.145 0.000 1.144 144 T CB -0.373 68.601 68.868 0.177 0.000 0.866 144 T HN 0.486 nan 8.240 nan 0.000 0.434 145 D N 1.131 121.583 120.400 0.088 0.000 2.144 145 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 145 D C 2.145 178.457 176.300 0.019 0.000 0.984 145 D CA 0.732 54.769 54.000 0.062 0.000 0.834 145 D CB -0.428 40.468 40.800 0.162 0.000 0.955 145 D HN 0.218 nan 8.370 nan 0.000 0.465 146 N N 0.561 119.293 118.700 0.054 0.000 2.166 146 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 146 N C 1.880 177.358 175.510 -0.054 0.000 1.019 146 N CA 0.305 53.376 53.050 0.035 0.000 0.856 146 N CB -0.460 38.091 38.487 0.108 0.000 0.993 146 N HN 0.199 nan 8.380 nan 0.000 0.426 147 L N 1.417 122.544 121.223 -0.160 0.000 1.989 147 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 147 L C 0.901 177.584 176.870 -0.313 0.000 1.071 147 L CA 1.394 55.988 54.840 -0.410 0.000 0.749 147 L CB -0.408 41.095 42.059 -0.927 0.000 0.890 147 L HN 0.019 nan 8.230 nan 0.000 0.431 151 L N 0.780 121.888 121.223 -0.190 0.000 2.046 151 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 151 L C 2.707 179.470 176.870 -0.178 0.000 1.077 151 L CA 1.610 56.315 54.840 -0.225 0.000 0.747 151 L CB -0.465 41.383 42.059 -0.352 0.000 0.896 151 L HN 0.557 nan 8.230 nan 0.000 0.432 152 G N -0.476 108.224 108.800 -0.167 0.000 2.432 152 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.219 152 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.219 152 G C 1.666 176.498 174.900 -0.113 0.000 1.135 152 G CA 0.727 45.743 45.100 -0.139 0.000 0.767 152 G HN 0.474 nan 8.290 nan 0.000 0.550 153 A N 0.007 122.762 122.820 -0.108 0.000 2.168 153 A HA 0.299 4.618 4.320 -0.000 0.000 0.215 153 A C 2.037 179.582 177.584 -0.064 0.000 1.152 153 A CA 0.560 52.550 52.037 -0.079 0.000 0.716 153 A CB -0.137 18.821 19.000 -0.070 0.000 0.794 153 A HN 0.369 nan 8.150 nan 0.000 0.465 154 L N -1.571 119.605 121.223 -0.079 0.000 2.667 154 L HA 0.253 4.593 4.340 -0.000 0.000 0.232 154 L C 1.459 178.287 176.870 -0.070 0.000 1.138 154 L CA 0.495 55.294 54.840 -0.068 0.000 0.921 154 L CB -0.000 42.014 42.059 -0.075 0.000 1.180 154 L HN 0.532 nan 8.230 nan 0.000 0.487 155 G N 0.917 109.670 108.800 -0.078 0.000 2.136 155 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 155 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 155 G C -0.026 174.820 174.900 -0.092 0.000 0.989 155 G CA -0.080 44.975 45.100 -0.074 0.000 0.682 155 G HN 0.238 nan 8.290 nan 0.000 0.522 156 L N -0.665 120.484 121.223 -0.123 0.000 2.334 156 L HA 0.949 5.288 4.340 -0.000 0.000 0.273 156 L C 0.636 177.395 176.870 -0.186 0.000 1.013 156 L CA -0.691 54.055 54.840 -0.156 0.000 0.816 156 L CB 1.799 43.741 42.059 -0.195 0.000 1.278 156 L HN 0.333 nan 8.230 nan 0.000 0.431 157 R N 2.429 122.817 120.500 -0.187 0.000 2.483 157 R HA 0.659 4.999 4.340 -0.000 0.000 0.303 157 R C -2.927 173.244 176.300 -0.215 0.000 0.987 157 R CA -1.573 54.417 56.100 -0.184 0.000 0.881 157 R CB 0.504 30.728 30.300 -0.126 0.000 1.177 157 R HN 0.473 nan 8.270 nan 0.000 0.451 158 P HA 0.175 nan 4.420 nan 0.000 0.275 158 P C 0.350 177.582 177.300 -0.113 0.000 1.228 158 P CA 0.263 63.210 63.100 -0.254 0.000 0.786 158 P CB 1.581 33.087 31.700 -0.323 0.000 0.927 159 T N -2.579 111.952 114.554 -0.038 0.000 3.060 159 T HA 0.142 4.492 4.350 -0.000 0.000 0.249 159 T C 0.723 175.456 174.700 0.054 0.000 1.079 159 T CA 0.389 62.499 62.100 0.017 0.000 1.013 159 T CB -0.448 68.447 68.868 0.044 0.000 0.975 159 T HN 0.673 nan 8.240 nan 0.000 0.518 160 T N -0.925 113.650 114.554 0.034 0.000 2.894 160 T HA 0.591 4.941 4.350 -0.000 0.000 0.309 160 T C -1.185 173.496 174.700 -0.031 0.000 1.208 160 T CA -0.766 61.353 62.100 0.031 0.000 1.016 160 T CB 1.943 70.813 68.868 0.003 0.000 1.192 160 T HN -0.064 nan 8.240 nan 0.000 0.491 161 V N 3.910 123.838 119.914 0.024 0.000 2.320 161 V HA 0.384 4.503 4.120 -0.000 0.000 0.265 161 V C -2.068 174.035 176.094 0.015 0.000 1.048 161 V CA -1.392 60.916 62.300 0.014 0.000 0.865 161 V CB 0.174 32.070 31.823 0.122 0.000 1.043 161 V HN 0.790 nan 8.190 nan 0.000 0.474 162 P HA 0.129 nan 4.420 nan 0.000 0.272 162 P C 0.059 177.524 177.300 0.274 0.000 1.240 162 P CA -0.525 62.563 63.100 -0.020 0.000 0.791 162 P CB 0.442 32.016 31.700 -0.210 0.000 0.978 163 C N 3.816 123.209 119.300 0.156 0.000 2.634 163 C HA 0.203 4.662 4.460 -0.000 0.000 0.418 163 C C -1.777 173.199 174.990 -0.024 0.000 1.373 163 C CA -1.128 57.952 59.018 0.103 0.000 1.756 163 C CB -1.070 26.700 27.740 0.049 0.000 2.589 163 C HN 0.469 nan 8.230 nan 0.000 0.602 164 P HA 0.174 nan 4.420 nan 0.000 0.274 164 P C -0.830 176.248 177.300 -0.370 0.000 1.237 164 P CA -0.424 62.226 63.100 -0.750 0.000 0.793 164 P CB 0.578 31.725 31.700 -0.921 0.000 0.977 165 L N 2.698 123.718 121.223 -0.337 0.000 2.315 165 L HA 0.231 4.570 4.340 -0.000 0.000 0.283 165 L C 0.110 176.854 176.870 -0.210 0.000 1.089 165 L CA 0.144 54.864 54.840 -0.201 0.000 0.833 165 L CB -0.805 41.158 42.059 -0.159 0.000 1.170 165 L HN 0.194 nan 8.230 nan 0.000 0.442 166 N N 6.921 125.536 118.700 -0.141 0.000 2.719 166 N HA 0.185 4.925 4.740 -0.000 0.000 0.243 166 N C -0.692 174.793 175.510 -0.043 0.000 1.104 166 N CA -0.210 52.789 53.050 -0.086 0.000 0.981 166 N CB 0.566 39.033 38.487 -0.033 0.000 1.290 166 N HN 0.609 nan 8.380 nan 0.000 0.513 167 L N 2.675 123.823 121.223 -0.124 0.000 2.513 167 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 167 L C 0.294 177.172 176.870 0.014 0.000 1.187 167 L CA 0.165 54.832 54.840 -0.288 0.000 0.895 167 L CB -0.115 41.450 42.059 -0.824 0.000 1.147 167 L HN 0.443 nan 8.230 nan 0.000 0.483 171 T N 3.727 118.327 114.554 0.076 0.000 3.410 171 T HA 0.372 4.722 4.350 -0.000 0.000 0.328 171 T C -2.573 172.151 174.700 0.040 0.000 1.567 171 T CA -0.683 61.477 62.100 0.098 0.000 1.626 171 T CB 1.091 70.048 68.868 0.148 0.000 0.939 171 T HN 0.272 nan 8.240 nan 0.000 0.656 172 P HA 0.309 nan 4.420 nan 0.000 0.274 172 P C -0.417 176.873 177.300 -0.016 0.000 1.231 172 P CA -0.390 62.712 63.100 0.002 0.000 0.790 172 P CB 0.936 32.636 31.700 0.001 0.000 0.951 173 V N 3.013 122.915 119.914 -0.020 0.000 2.385 173 V HA 0.184 4.304 4.120 -0.000 0.000 0.269 173 V C 0.936 177.013 176.094 -0.029 0.000 1.043 173 V CA -0.450 61.832 62.300 -0.031 0.000 0.906 173 V CB 0.952 32.758 31.823 -0.027 0.000 0.995 173 V HN 0.447 nan 8.190 nan 0.000 0.467 174 V N 1.614 121.506 119.914 -0.036 0.000 3.096 174 V HA 0.597 4.717 4.120 -0.000 0.000 0.319 174 V C 0.264 176.340 176.094 -0.031 0.000 1.082 174 V CA -0.818 61.463 62.300 -0.032 0.000 1.022 174 V CB 1.696 33.498 31.823 -0.035 0.000 1.103 174 V HN 0.740 nan 8.190 nan 0.000 0.455 175 E N 0.836 121.020 120.200 -0.026 0.000 2.465 175 E HA 0.396 4.746 4.350 -0.000 0.000 0.260 175 E C 1.246 177.829 176.600 -0.028 0.000 0.980 175 E CA 1.109 57.495 56.400 -0.024 0.000 0.927 175 E CB 0.133 29.821 29.700 -0.020 0.000 0.934 175 E HN 2.529 nan 8.360 nan 0.000 0.459 176 G N 2.756 111.540 108.800 -0.027 0.000 2.232 176 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.226 176 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.226 176 G C 1.175 176.054 174.900 -0.035 0.000 0.996 176 G CA 0.563 45.645 45.100 -0.030 0.000 0.626 176 G HN 1.995 nan 8.290 nan 0.000 0.509 177 G N -0.653 108.125 108.800 -0.038 0.000 2.184 177 G HA2 0.279 4.238 3.960 -0.000 0.000 0.206 177 G HA3 0.279 4.238 3.960 -0.000 0.000 0.206 177 G C 1.003 175.871 174.900 -0.053 0.000 0.995 177 G CA 1.132 46.207 45.100 -0.041 0.000 0.651 177 G HN 2.245 nan 8.290 nan 0.000 0.511 181 W N 4.276 125.574 121.300 -0.005 0.000 2.251 181 W HA 0.316 4.975 4.660 -0.001 0.000 0.327 181 W C 0.533 177.052 176.519 -0.001 0.000 1.361 181 W CA -0.227 57.117 57.345 -0.002 0.000 1.234 181 W CB 0.450 29.909 29.460 -0.001 0.000 1.212 181 W HN 0.365 nan 8.180 nan 0.000 0.557 182 R N 2.513 123.153 120.500 0.233 0.000 2.740 182 R HA 0.435 4.775 4.340 -0.000 0.000 0.273 182 R C -2.458 173.893 176.300 0.085 0.000 0.998 182 R CA -2.201 53.975 56.100 0.127 0.000 0.900 182 R CB 1.301 31.650 30.300 0.083 0.000 1.223 182 R HN 0.052 nan 8.270 nan 0.000 0.466 183 P HA 0.179 nan 4.420 nan 0.000 0.272 183 P C -2.347 174.971 177.300 0.031 0.000 1.223 183 P CA -1.156 61.962 63.100 0.030 0.000 0.784 183 P CB -0.223 31.487 31.700 0.017 0.000 0.923 184 P HA -0.046 nan 4.420 nan 0.000 0.269 184 P C 0.561 177.869 177.300 0.013 0.000 1.217 184 P CA 0.162 63.283 63.100 0.035 0.000 0.783 184 P CB 0.245 31.969 31.700 0.040 0.000 0.898 185 V N -1.932 117.989 119.914 0.012 0.000 3.578 185 V HA 0.101 4.221 4.120 -0.000 0.000 0.290 185 V C 0.705 176.792 176.094 -0.012 0.000 1.376 185 V CA 0.070 62.369 62.300 -0.002 0.000 1.083 185 V CB -1.089 30.732 31.823 -0.004 0.000 0.911 185 V HN 0.546 nan 8.190 nan 0.000 0.433 186 S N 1.616 117.303 115.700 -0.021 0.000 2.589 186 S HA 0.649 5.119 4.470 -0.000 0.000 0.265 186 S C -0.051 174.477 174.600 -0.120 0.000 1.342 186 S CA -0.448 57.692 58.200 -0.099 0.000 1.005 186 S CB 1.115 64.125 63.200 -0.316 0.000 0.909 186 S HN 0.606 nan 8.310 nan 0.000 0.555 187 R N -0.279 120.139 120.500 -0.137 0.000 2.888 187 R HA 0.523 4.863 4.340 -0.000 0.000 0.266 187 R C -0.481 175.734 176.300 -0.142 0.000 1.020 187 R CA -1.014 55.021 56.100 -0.109 0.000 0.963 187 R CB 0.671 30.935 30.300 -0.060 0.000 1.197 187 R HN 0.776 nan 8.270 nan 0.000 0.481 188 R N 0.405 120.842 120.500 -0.106 0.000 2.537 188 R HA 0.203 4.542 4.340 -0.000 0.000 0.281 188 R C 0.406 176.659 176.300 -0.079 0.000 0.988 188 R CA 1.858 57.897 56.100 -0.101 0.000 1.077 188 R CB -0.181 30.080 30.300 -0.065 0.000 0.932 188 R HN 0.828 nan 8.270 nan 0.000 0.409 189 G N 2.765 111.514 108.800 -0.085 0.000 2.199 189 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 189 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 189 G C -0.253 174.653 174.900 0.011 0.000 0.982 189 G CA 0.195 45.277 45.100 -0.030 0.000 0.632 189 G HN 0.693 nan 8.290 nan 0.000 0.529 190 D N 1.525 121.892 120.400 -0.055 0.000 2.443 190 D HA 0.424 5.063 4.640 -0.000 0.000 0.239 190 D C 0.856 177.244 176.300 0.147 0.000 1.136 190 D CA 0.796 54.809 54.000 0.020 0.000 0.879 190 D CB 0.385 41.138 40.800 -0.078 0.000 1.195 190 D HN 0.711 nan 8.370 nan 0.000 0.443 191 H N -1.180 117.997 119.070 0.179 0.000 2.894 191 H HA 0.639 5.195 4.556 -0.000 0.000 0.368 191 H C -1.028 174.454 175.328 0.257 0.000 1.181 191 H CA -0.998 55.212 56.048 0.270 0.000 1.146 191 H CB 0.803 30.650 29.762 0.142 0.000 1.839 191 H HN 0.118 nan 8.280 nan 0.000 0.557 192 V N 0.414 120.383 119.914 0.092 0.000 2.864 192 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 192 V C -0.928 175.108 176.094 -0.098 0.000 1.073 192 V CA -1.018 61.124 62.300 -0.264 0.000 0.956 192 V CB 1.730 33.237 31.823 -0.528 0.000 1.023 192 V HN 0.612 nan 8.190 nan 0.000 0.435 193 L N 3.185 124.239 121.223 -0.281 0.000 2.381 193 L HA 0.796 5.136 4.340 -0.000 0.000 0.274 193 L C -1.384 175.284 176.870 -0.337 0.000 0.988 193 L CA -0.195 54.581 54.840 -0.106 0.000 0.824 193 L CB 1.515 43.613 42.059 0.065 0.000 1.263 193 L HN 0.674 nan 8.230 nan 0.000 0.410 194 F N 3.710 123.666 119.950 0.010 0.000 2.495 194 F HA 0.617 5.143 4.527 -0.000 0.000 0.327 194 F C 0.229 176.053 175.800 0.041 0.000 1.103 194 F CA -0.558 57.440 58.000 -0.003 0.000 0.949 194 F CB 1.674 40.679 39.000 0.010 0.000 1.142 194 F HN 0.381 nan 8.300 nan 0.000 0.457 195 R N 1.886 122.512 120.500 0.210 0.000 2.346 195 R HA 0.768 5.107 4.340 -0.000 0.000 0.311 195 R C -0.761 175.622 176.300 0.138 0.000 0.983 195 R CA -0.702 55.484 56.100 0.143 0.000 0.880 195 R CB 1.141 31.494 30.300 0.088 0.000 1.100 195 R HN 0.816 nan 8.270 nan 0.000 0.453 196 A N 3.655 126.541 122.820 0.110 0.000 2.404 196 A HA 0.137 4.457 4.320 -0.000 0.000 0.273 196 A C 0.183 177.802 177.584 0.059 0.000 1.144 196 A CA -0.324 51.762 52.037 0.082 0.000 0.806 196 A CB 0.465 19.505 19.000 0.067 0.000 1.080 196 A HN 0.893 nan 8.150 nan 0.000 0.509 197 E N 1.900 122.130 120.200 0.049 0.000 2.472 197 E HA 0.220 4.569 4.350 -0.000 0.000 0.196 197 E C -0.046 176.568 176.600 0.024 0.000 1.033 197 E CA 0.520 56.940 56.400 0.034 0.000 0.886 197 E CB 0.089 29.807 29.700 0.030 0.000 0.944 197 E HN 0.696 nan 8.360 nan 0.000 0.492 198 L N 0.412 121.650 121.223 0.025 0.000 2.341 198 L HA 0.333 4.673 4.340 -0.000 0.000 0.254 198 L C -0.552 176.332 176.870 0.024 0.000 1.040 198 L CA -1.194 53.658 54.840 0.019 0.000 0.837 198 L CB 1.815 43.881 42.059 0.012 0.000 1.425 198 L HN -0.275 nan 8.230 nan 0.000 0.414 199 D N 1.820 122.233 120.400 0.022 0.000 2.417 199 D HA 0.375 5.015 4.640 -0.000 0.000 0.250 199 D C -0.342 175.975 176.300 0.029 0.000 1.166 199 D CA 0.321 54.335 54.000 0.024 0.000 0.881 199 D CB 1.312 42.123 40.800 0.019 0.000 1.164 199 D HN 0.307 nan 8.370 nan 0.000 0.467 200 V N -0.724 119.209 119.914 0.032 0.000 3.159 200 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 200 V C -0.628 175.491 176.094 0.042 0.000 1.190 200 V CA -0.988 61.337 62.300 0.042 0.000 1.037 200 V CB 2.162 34.002 31.823 0.029 0.000 1.060 200 V HN 0.146 nan 8.190 nan 0.000 0.437 201 V N 2.101 122.059 119.914 0.074 0.000 2.350 201 V HA 0.505 4.624 4.120 -0.000 0.000 0.285 201 V C 0.022 176.164 176.094 0.080 0.000 1.014 201 V CA -0.470 61.871 62.300 0.068 0.000 0.831 201 V CB 1.276 33.140 31.823 0.068 0.000 1.000 201 V HN 0.768 nan 8.190 nan 0.000 0.433 202 V N 5.887 125.786 119.914 -0.023 0.000 2.567 202 V HA 0.497 4.617 4.120 -0.000 0.000 0.289 202 V C -0.030 176.005 176.094 -0.099 0.000 1.049 202 V CA -0.272 61.926 62.300 -0.169 0.000 0.969 202 V CB 1.962 33.637 31.823 -0.246 0.000 0.995 202 V HN 0.621 nan 8.190 nan 0.000 0.471 203 V N 6.039 125.892 119.914 -0.102 0.000 2.588 203 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 203 V C -0.469 175.676 176.094 0.085 0.000 1.042 203 V CA -0.463 61.863 62.300 0.043 0.000 0.877 203 V CB 1.897 33.791 31.823 0.118 0.000 0.996 203 V HN 0.664 nan 8.190 nan 0.000 0.425 204 I N 2.905 123.552 120.570 0.129 0.000 2.466 204 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 204 I C -0.218 176.046 176.117 0.245 0.000 1.026 204 I CA -0.265 61.155 61.300 0.200 0.000 1.078 204 I CB 2.237 40.353 38.000 0.193 0.000 1.249 204 I HN 0.605 nan 8.210 nan 0.000 0.429 205 S N 5.083 120.968 115.700 0.308 0.000 2.449 205 S HA 0.388 4.858 4.470 -0.000 0.000 0.310 205 S C -0.547 174.180 174.600 0.213 0.000 1.096 205 S CA -0.515 57.847 58.200 0.270 0.000 1.095 205 S CB 0.683 64.103 63.200 0.367 0.000 1.007 205 S HN 0.692 nan 8.310 nan 0.000 0.474 206 C N 5.305 124.712 119.300 0.178 0.000 2.383 206 C HA 0.283 4.743 4.460 -0.000 0.000 0.350 206 C C 1.273 176.349 174.990 0.145 0.000 1.173 206 C CA -0.987 58.128 59.018 0.161 0.000 1.645 206 C CB -2.036 25.784 27.740 0.134 0.000 2.221 206 C HN 0.921 nan 8.230 nan 0.000 0.528 207 C N 8.718 128.109 119.300 0.150 0.000 2.590 207 C HA 0.223 4.683 4.460 -0.000 0.000 0.411 207 C C -1.059 174.008 174.990 0.129 0.000 1.420 207 C CA -0.508 58.597 59.018 0.145 0.000 1.643 207 C CB -0.451 27.367 27.740 0.130 0.000 2.528 207 C HN 0.732 nan 8.230 nan 0.000 0.606 211 L N 0.026 121.278 121.223 0.048 0.000 2.966 211 L HA 0.377 4.716 4.340 -0.000 0.000 0.262 211 L C -0.246 176.590 176.870 -0.056 0.000 1.165 211 L CA -0.226 54.632 54.840 0.029 0.000 0.978 211 L CB 0.862 42.964 42.059 0.071 0.000 1.337 211 L HN -0.008 nan 8.230 nan 0.000 0.563 212 L N 2.416 123.558 121.223 -0.134 0.000 2.301 212 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 212 L C -2.604 174.109 176.870 -0.263 0.000 1.022 212 L CA -2.077 52.592 54.840 -0.286 0.000 0.854 212 L CB 0.675 42.452 42.059 -0.470 0.000 1.226 212 L HN -0.220 nan 8.230 nan 0.000 0.429 213 P HA 0.299 nan 4.420 nan 0.000 0.271 213 P C -0.852 176.369 177.300 -0.132 0.000 1.226 213 P CA 0.364 63.398 63.100 -0.110 0.000 0.765 213 P CB 0.503 32.178 31.700 -0.040 0.000 0.835 214 I N 2.959 123.470 120.570 -0.098 0.000 2.436 214 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 214 I C 0.513 176.634 176.117 0.007 0.000 1.010 214 I CA -0.765 60.513 61.300 -0.038 0.000 1.098 214 I CB 1.398 39.355 38.000 -0.071 0.000 1.266 214 I HN 0.302 nan 8.210 nan 0.000 0.434 215 N N 4.750 123.477 118.700 0.044 0.000 2.721 215 N HA -0.211 4.528 4.740 -0.000 0.000 0.249 215 N C 0.750 176.272 175.510 0.020 0.000 1.072 215 N CA 1.402 54.474 53.050 0.036 0.000 0.710 215 N CB -0.689 37.816 38.487 0.030 0.000 0.993 215 N HN 1.141 nan 8.380 nan 0.000 0.547 216 G N -1.708 107.103 108.800 0.019 0.000 2.176 216 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 216 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 216 G C -0.283 174.618 174.900 0.002 0.000 0.979 216 G CA 0.462 45.570 45.100 0.013 0.000 0.641 216 G HN 0.589 nan 8.290 nan 0.000 0.530 217 E N 0.511 120.707 120.200 -0.008 0.000 2.246 217 E HA 0.478 4.827 4.350 -0.000 0.000 0.266 217 E C -0.658 175.923 176.600 -0.032 0.000 0.880 217 E CA -0.824 55.568 56.400 -0.014 0.000 0.762 217 E CB 1.425 31.119 29.700 -0.010 0.000 1.180 217 E HN 0.338 nan 8.360 nan 0.000 0.416 218 E N 1.228 121.411 120.200 -0.029 0.000 2.418 218 E HA 0.216 4.566 4.350 -0.000 0.000 0.261 218 E C -0.176 176.406 176.600 -0.031 0.000 1.070 218 E CA -0.064 56.312 56.400 -0.039 0.000 0.931 218 E CB 0.519 30.209 29.700 -0.017 0.000 0.954 218 E HN 0.542 nan 8.360 nan 0.000 0.439 219 A N 2.646 125.443 122.820 -0.037 0.000 2.466 219 A HA 0.049 4.369 4.320 -0.000 0.000 0.238 219 A C -0.310 177.274 177.584 0.000 0.000 1.074 219 A CA -0.048 51.978 52.037 -0.017 0.000 0.774 219 A CB 0.251 19.244 19.000 -0.013 0.000 1.015 219 A HN 0.599 nan 8.150 nan 0.000 0.498 220 Q N 1.276 121.078 119.800 0.003 0.000 2.508 220 Q HA 0.272 4.612 4.340 -0.000 0.000 0.247 220 Q C -2.546 173.461 176.000 0.013 0.000 1.047 220 Q CA -1.773 54.033 55.803 0.006 0.000 0.783 220 Q CB 0.989 29.727 28.738 -0.001 0.000 1.172 220 Q HN 0.452 nan 8.270 nan 0.000 0.515 221 P HA -0.013 nan 4.420 nan 0.000 0.262 221 P C -0.510 176.804 177.300 0.025 0.000 1.182 221 P CA 0.331 63.450 63.100 0.031 0.000 0.761 221 P CB 0.634 32.353 31.700 0.032 0.000 0.795 222 R N 1.790 122.309 120.500 0.031 0.000 2.888 222 R HA 0.789 5.128 4.340 -0.000 0.000 0.264 222 R C -0.248 176.079 176.300 0.045 0.000 1.045 222 R CA -1.247 54.868 56.100 0.026 0.000 0.962 222 R CB 1.112 31.417 30.300 0.008 0.000 1.210 222 R HN 0.416 nan 8.270 nan 0.000 0.479 223 A N 0.979 123.825 122.820 0.044 0.000 2.272 223 A HA 0.701 5.020 4.320 -0.000 0.000 0.275 223 A C -0.432 177.197 177.584 0.075 0.000 1.096 223 A CA -0.285 51.791 52.037 0.065 0.000 0.822 223 A CB 0.419 19.454 19.000 0.058 0.000 1.088 223 A HN 0.452 nan 8.150 nan 0.000 0.495 224 L N 0.208 121.496 121.223 0.109 0.000 2.370 224 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 224 L C -1.151 175.805 176.870 0.144 0.000 1.002 224 L CA -0.933 53.990 54.840 0.138 0.000 0.818 224 L CB 2.215 44.407 42.059 0.222 0.000 1.325 224 L HN 0.591 nan 8.230 nan 0.000 0.418 225 D N 1.186 121.674 120.400 0.147 0.000 2.198 225 D HA 0.616 5.256 4.640 -0.000 0.000 0.247 225 D C -0.738 175.680 176.300 0.197 0.000 1.010 225 D CA -0.088 54.004 54.000 0.153 0.000 0.880 225 D CB 2.603 43.469 40.800 0.111 0.000 1.209 225 D HN 0.251 nan 8.370 nan 0.000 0.451 226 V N -1.161 118.879 119.914 0.209 0.000 2.925 226 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 226 V C -0.764 175.466 176.094 0.226 0.000 1.104 226 V CA -0.948 61.485 62.300 0.220 0.000 0.954 226 V CB 2.292 34.237 31.823 0.204 0.000 1.022 226 V HN 0.425 nan 8.190 nan 0.000 0.427 227 R N 2.495 123.112 120.500 0.195 0.000 2.621 227 R HA 0.711 5.051 4.340 -0.000 0.000 0.284 227 R C -1.578 174.815 176.300 0.154 0.000 0.998 227 R CA -0.700 55.508 56.100 0.180 0.000 0.895 227 R CB 2.422 32.796 30.300 0.123 0.000 1.195 227 R HN 0.806 nan 8.270 nan 0.000 0.450 228 L N 2.561 123.872 121.223 0.146 0.000 2.307 228 L HA 0.478 4.818 4.340 -0.000 0.000 0.282 228 L C -0.567 176.360 176.870 0.096 0.000 1.051 228 L CA -0.113 54.794 54.840 0.112 0.000 0.804 228 L CB 0.965 43.076 42.059 0.087 0.000 1.197 228 L HN 0.473 nan 8.230 nan 0.000 0.431 229 R N 6.038 126.589 120.500 0.085 0.000 2.393 229 R HA 0.505 4.845 4.340 -0.000 0.000 0.310 229 R C -2.404 173.932 176.300 0.060 0.000 0.968 229 R CA -1.799 54.341 56.100 0.067 0.000 0.867 229 R CB 1.174 31.510 30.300 0.061 0.000 1.124 229 R HN 0.495 nan 8.270 nan 0.000 0.450 230 P HA 0.024 nan 4.420 nan 0.000 0.274 230 P C -0.800 176.525 177.300 0.040 0.000 1.246 230 P CA -0.445 62.681 63.100 0.044 0.000 0.795 230 P CB 0.752 32.476 31.700 0.039 0.000 1.006 231 R N 2.049 122.571 120.500 0.037 0.000 2.449 231 R HA 0.184 4.524 4.340 -0.000 0.000 0.296 231 R C -1.646 174.671 176.300 0.028 0.000 1.047 231 R CA -0.930 55.190 56.100 0.033 0.000 1.018 231 R CB -0.700 29.618 30.300 0.030 0.000 0.962 231 R HN 0.397 nan 8.270 nan 0.000 0.428 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 63.113 63.100 0.022 0.000 0.800 232 P CB 0.000 31.713 31.700 0.021 0.000 0.726