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 5abp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKLGFLVKQ PEEPWFQTEW KFADKAGKDL GFEVIKIAVP DGEKTLNAID DATA SEQUENCE SLAASGAKGF VICTPDPKLG SAIVAKARGY DMKVIAVDDQ FVNAKGKPMD DATA SEQUENCE TVPLVMMAAT KIGERQGQEL YKEMQKRGWD VKESAVMAIT ANELDTARRR DATA SEQUENCE TTGSMDALKA AGFPEKQIYQ VPTKSNDIPG AFDAANSMLV QHPEVKHWLI DATA SEQUENCE VGMNDSTVLG GVRATEGQGF KAADIIGIGI NGVDAVSELS KAQATGFYGS DATA SEQUENCE LLPSPDVHGY KSSEMLYNWV AKDVEPPKFT EVTDVVLITR DNFKEELEKK DATA SEQUENCE GLGGK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.566 175.510 0.093 0.000 1.280 2 N CA 0.000 53.092 53.050 0.071 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 2.568 123.874 121.223 0.139 0.000 2.578 3 L HA 0.310 4.650 4.340 -0.001 0.000 0.279 3 L C 0.099 177.077 176.870 0.180 0.000 1.227 3 L CA 0.701 55.636 54.840 0.157 0.000 0.900 3 L CB -0.309 41.889 42.059 0.232 0.000 1.144 3 L HN 0.630 nan 8.230 nan 0.000 0.496 4 K N 6.547 127.019 120.400 0.119 0.000 2.358 4 K HA 0.584 4.903 4.320 -0.001 0.000 0.260 4 K C -1.283 175.375 176.600 0.096 0.000 0.956 4 K CA -0.571 55.787 56.287 0.119 0.000 0.834 4 K CB 1.449 33.990 32.500 0.068 0.000 1.102 4 K HN 0.514 nan 8.250 nan 0.000 0.431 5 L N 1.462 122.770 121.223 0.141 0.000 2.381 5 L HA 0.511 4.851 4.340 -0.001 0.000 0.268 5 L C 0.538 177.521 176.870 0.188 0.000 0.997 5 L CA -1.064 53.833 54.840 0.095 0.000 0.818 5 L CB 2.080 44.095 42.059 -0.073 0.000 1.310 5 L HN 0.694 nan 8.230 nan 0.000 0.416 6 G N 0.671 109.609 108.800 0.229 0.000 2.507 6 G HA2 0.492 4.451 3.960 -0.001 0.000 0.271 6 G HA3 0.492 4.451 3.960 -0.001 0.000 0.271 6 G C -1.510 173.616 174.900 0.376 0.000 1.189 6 G CA -0.036 45.220 45.100 0.260 0.000 0.859 6 G HN 0.374 nan 8.290 nan 0.000 0.542 7 F N 1.158 121.275 119.950 0.278 0.000 2.828 7 F HA 0.443 4.970 4.527 -0.001 0.000 0.355 7 F C -1.084 175.014 175.800 0.497 0.000 1.200 7 F CA -0.842 57.399 58.000 0.402 0.000 1.062 7 F CB 1.481 40.767 39.000 0.477 0.000 1.351 7 F HN 0.195 nan 8.300 nan 0.000 0.504 8 L N 6.155 127.645 121.223 0.444 0.000 2.282 8 L HA 0.718 5.058 4.340 -0.001 0.000 0.288 8 L C -0.594 176.432 176.870 0.260 0.000 1.033 8 L CA -0.833 54.213 54.840 0.344 0.000 0.807 8 L CB 1.665 43.819 42.059 0.159 0.000 1.209 8 L HN 0.380 nan 8.230 nan 0.000 0.423 9 V N 0.930 120.927 119.914 0.138 0.000 2.656 9 V HA 0.518 4.637 4.120 -0.001 0.000 0.307 9 V C 0.701 176.580 176.094 -0.359 0.000 1.051 9 V CA -0.822 61.333 62.300 -0.242 0.000 0.893 9 V CB 1.597 33.103 31.823 -0.529 0.000 0.999 9 V HN 0.804 nan 8.190 nan 0.000 0.426 10 K N 2.406 122.511 120.400 -0.491 0.000 2.211 10 K HA 0.062 4.382 4.320 -0.001 0.000 0.203 10 K C 0.574 177.007 176.600 -0.278 0.000 1.050 10 K CA 1.164 57.282 56.287 -0.282 0.000 0.945 10 K CB 0.112 32.489 32.500 -0.205 0.000 0.732 10 K HN 0.760 nan 8.250 nan 0.000 0.451 11 Q N 1.073 120.596 119.800 -0.462 0.000 2.771 11 Q HA 0.196 4.535 4.340 -0.001 0.000 0.247 11 Q C -2.222 173.733 176.000 -0.075 0.000 0.986 11 Q CA -1.839 53.870 55.803 -0.157 0.000 0.713 11 Q CB 2.025 30.807 28.738 0.074 0.000 1.241 11 Q HN 0.095 nan 8.270 nan 0.000 0.488 12 P HA -0.171 nan 4.420 nan 0.000 0.233 12 P C 0.649 177.976 177.300 0.044 0.000 1.167 12 P CA 0.935 63.969 63.100 -0.110 0.000 0.770 12 P CB 0.516 32.217 31.700 0.001 0.000 0.837 13 E N 0.515 120.759 120.200 0.073 0.000 2.358 13 E HA -0.058 4.292 4.350 -0.001 0.000 0.195 13 E C 0.371 177.036 176.600 0.109 0.000 1.010 13 E CA 0.492 56.943 56.400 0.085 0.000 0.856 13 E CB -0.647 29.092 29.700 0.065 0.000 0.795 13 E HN 0.356 nan 8.360 nan 0.000 0.504 14 E N 1.676 121.980 120.200 0.173 0.000 2.313 14 E HA 0.115 4.465 4.350 -0.001 0.000 0.276 14 E C -1.908 174.780 176.600 0.147 0.000 1.031 14 E CA -2.016 54.488 56.400 0.173 0.000 0.857 14 E CB 1.325 31.186 29.700 0.268 0.000 1.040 14 E HN -0.088 nan 8.360 nan 0.000 0.408 15 P HA -0.216 nan 4.420 nan 0.000 0.218 15 P C 0.941 178.260 177.300 0.032 0.000 1.148 15 P CA 0.912 64.051 63.100 0.066 0.000 0.822 15 P CB 0.084 31.818 31.700 0.057 0.000 0.784 16 W N -0.282 120.926 121.300 -0.153 0.000 2.290 16 W HA -0.272 4.387 4.660 -0.001 0.000 0.323 16 W C 1.344 177.616 176.519 -0.413 0.000 1.260 16 W CA 1.594 58.741 57.345 -0.330 0.000 1.266 16 W CB -1.022 28.122 29.460 -0.527 0.000 1.149 16 W HN -0.037 nan 8.180 nan 0.000 0.482 17 F N 0.644 120.606 119.950 0.021 0.000 2.270 17 F HA -0.090 4.436 4.527 -0.001 0.000 0.295 17 F C 2.734 178.316 175.800 -0.364 0.000 1.087 17 F CA 1.591 59.462 58.000 -0.214 0.000 1.365 17 F CB -1.207 37.677 39.000 -0.194 0.000 1.056 17 F HN -0.076 nan 8.300 nan 0.000 0.506 18 Q N -0.386 119.383 119.800 -0.052 0.000 2.135 18 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 18 Q C 2.039 178.081 176.000 0.069 0.000 0.981 18 Q CA 2.147 57.993 55.803 0.072 0.000 0.856 18 Q CB -0.477 28.324 28.738 0.105 0.000 0.902 18 Q HN 0.353 nan 8.270 nan 0.000 0.425 19 T N 0.663 115.182 114.554 -0.059 0.000 2.777 19 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 19 T C 1.451 176.135 174.700 -0.027 0.000 1.040 19 T CA 1.128 63.204 62.100 -0.041 0.000 1.141 19 T CB -0.136 68.617 68.868 -0.192 0.000 0.868 19 T HN 0.322 nan 8.240 nan 0.000 0.444 20 E N -0.091 119.970 120.200 -0.232 0.000 2.085 20 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 20 E C 2.070 178.549 176.600 -0.201 0.000 0.994 20 E CA 0.978 57.264 56.400 -0.191 0.000 0.801 20 E CB -0.090 29.532 29.700 -0.130 0.000 0.743 20 E HN 0.510 nan 8.360 nan 0.000 0.453 21 W N 1.378 122.487 121.300 -0.318 0.000 2.355 21 W HA -0.143 4.517 4.660 -0.001 0.000 0.309 21 W C 2.265 178.670 176.519 -0.190 0.000 1.206 21 W CA 0.825 57.975 57.345 -0.324 0.000 1.284 21 W CB -0.720 28.658 29.460 -0.136 0.000 1.145 21 W HN -0.016 nan 8.180 nan 0.000 0.502 22 K N -0.531 119.952 120.400 0.138 0.000 2.063 22 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 22 K C 1.932 178.455 176.600 -0.128 0.000 1.048 22 K CA 1.439 57.713 56.287 -0.021 0.000 0.928 22 K CB -1.235 31.238 32.500 -0.046 0.000 0.713 22 K HN 0.029 nan 8.250 nan 0.000 0.442 23 F N 0.002 119.939 119.950 -0.021 0.000 2.325 23 F HA 0.001 4.528 4.527 -0.001 0.000 0.299 23 F C 2.097 177.920 175.800 0.038 0.000 1.090 23 F CA 0.859 58.892 58.000 0.056 0.000 1.392 23 F CB -0.459 38.594 39.000 0.088 0.000 1.053 23 F HN 0.002 nan 8.300 nan 0.000 0.521 24 A N -0.100 122.771 122.820 0.085 0.000 1.898 24 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 24 A C 1.988 179.556 177.584 -0.027 0.000 1.181 24 A CA 1.956 54.028 52.037 0.059 0.000 0.620 24 A CB -0.778 18.175 19.000 -0.079 0.000 0.819 24 A HN 0.216 nan 8.150 nan 0.000 0.442 25 D N -0.155 120.194 120.400 -0.086 0.000 2.123 25 D HA -0.130 4.509 4.640 -0.001 0.000 0.196 25 D C 1.938 178.109 176.300 -0.216 0.000 0.992 25 D CA 1.359 55.264 54.000 -0.157 0.000 0.833 25 D CB -0.213 40.493 40.800 -0.156 0.000 0.954 25 D HN 0.494 nan 8.370 nan 0.000 0.455 26 K N 0.349 120.637 120.400 -0.186 0.000 2.057 26 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 26 K C 2.106 178.606 176.600 -0.166 0.000 1.049 26 K CA 1.080 57.285 56.287 -0.138 0.000 0.931 26 K CB -0.057 32.422 32.500 -0.035 0.000 0.714 26 K HN 0.026 nan 8.250 nan 0.000 0.440 27 A N 1.155 123.764 122.820 -0.353 0.000 1.930 27 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 27 A C 2.378 179.518 177.584 -0.741 0.000 1.175 27 A CA 1.837 53.465 52.037 -0.682 0.000 0.627 27 A CB -1.049 17.499 19.000 -0.753 0.000 0.815 27 A HN 0.426 nan 8.150 nan 0.000 0.443 28 G N 0.043 108.262 108.800 -0.969 0.000 2.418 28 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 28 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 28 G C 1.656 176.043 174.900 -0.855 0.000 1.158 28 G CA 1.131 45.193 45.100 -1.729 0.000 0.771 28 G HN 0.601 nan 8.290 nan 0.000 0.545 29 K N 0.479 120.589 120.400 -0.484 0.000 2.026 29 K HA -0.042 4.278 4.320 -0.001 0.000 0.208 29 K C 2.150 178.601 176.600 -0.249 0.000 1.048 29 K CA 1.388 57.500 56.287 -0.292 0.000 0.929 29 K CB -0.146 32.239 32.500 -0.192 0.000 0.713 29 K HN 0.110 nan 8.250 nan 0.000 0.439 30 D N 0.942 121.209 120.400 -0.222 0.000 2.097 30 D HA -0.123 4.517 4.640 -0.001 0.000 0.195 30 D C 1.806 177.998 176.300 -0.180 0.000 0.989 30 D CA 1.208 55.131 54.000 -0.128 0.000 0.827 30 D CB -0.084 40.721 40.800 0.008 0.000 0.966 30 D HN 0.127 nan 8.370 nan 0.000 0.456 31 L N -0.950 120.074 121.223 -0.332 0.000 2.529 31 L HA 0.244 4.584 4.340 -0.001 0.000 0.223 31 L C 0.890 177.533 176.870 -0.378 0.000 1.113 31 L CA 0.290 54.889 54.840 -0.402 0.000 0.861 31 L CB 0.119 41.833 42.059 -0.575 0.000 1.012 31 L HN 0.100 nan 8.230 nan 0.000 0.461 32 G N 1.163 109.770 108.800 -0.322 0.000 2.638 32 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.269 32 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.269 32 G C -0.386 174.514 174.900 0.001 0.000 1.141 32 G CA -0.008 45.001 45.100 -0.151 0.000 1.081 32 G HN 0.286 nan 8.290 nan 0.000 0.527 33 F N -2.003 117.889 119.950 -0.096 0.000 2.668 33 F HA 0.872 5.398 4.527 -0.001 0.000 0.309 33 F C -0.595 175.191 175.800 -0.023 0.000 1.117 33 F CA -1.806 56.187 58.000 -0.010 0.000 0.951 33 F CB 1.368 40.408 39.000 0.066 0.000 1.323 33 F HN 0.211 nan 8.300 nan 0.000 0.451 34 E N 1.216 121.567 120.200 0.252 0.000 2.191 34 E HA 0.662 5.011 4.350 -0.001 0.000 0.274 34 E C -1.697 175.063 176.600 0.267 0.000 0.948 34 E CA -1.056 55.415 56.400 0.118 0.000 0.802 34 E CB 2.168 31.923 29.700 0.091 0.000 1.137 34 E HN 0.636 nan 8.360 nan 0.000 0.397 35 V N 5.699 125.705 119.914 0.153 0.000 2.370 35 V HA 0.318 4.438 4.120 -0.001 0.000 0.283 35 V C 0.067 176.204 176.094 0.071 0.000 1.023 35 V CA -0.572 61.849 62.300 0.202 0.000 0.857 35 V CB 1.142 33.059 31.823 0.156 0.000 0.985 35 V HN 0.648 nan 8.190 nan 0.000 0.443 36 I N 5.134 125.756 120.570 0.086 0.000 2.325 36 I HA 0.318 4.488 4.170 -0.001 0.000 0.291 36 I C 0.360 176.469 176.117 -0.013 0.000 1.019 36 I CA -0.254 61.050 61.300 0.007 0.000 1.302 36 I CB 0.941 38.958 38.000 0.027 0.000 1.401 36 I HN 0.500 nan 8.210 nan 0.000 0.485 37 K N 7.800 128.082 120.400 -0.197 0.000 2.292 37 K HA 0.589 4.908 4.320 -0.001 0.000 0.270 37 K C -0.884 175.611 176.600 -0.175 0.000 1.062 37 K CA -0.221 55.803 56.287 -0.439 0.000 0.916 37 K CB 1.057 32.835 32.500 -1.204 0.000 1.166 37 K HN 0.486 nan 8.250 nan 0.000 0.458 38 I N 2.092 122.784 120.570 0.204 0.000 2.509 38 I HA 0.321 4.490 4.170 -0.001 0.000 0.293 38 I C -0.183 176.178 176.117 0.406 0.000 1.020 38 I CA -1.062 60.368 61.300 0.217 0.000 1.088 38 I CB 2.059 40.118 38.000 0.100 0.000 1.267 38 I HN 0.537 nan 8.210 nan 0.000 0.430 39 A N 5.679 128.695 122.820 0.327 0.000 2.362 39 A HA 0.530 4.850 4.320 -0.001 0.000 0.276 39 A C 0.087 177.732 177.584 0.102 0.000 1.153 39 A CA -0.344 51.831 52.037 0.229 0.000 0.813 39 A CB 0.322 19.440 19.000 0.197 0.000 1.081 39 A HN 0.650 nan 8.150 nan 0.000 0.507 40 V N 1.514 121.453 119.914 0.042 0.000 2.326 40 V HA 0.341 4.461 4.120 -0.001 0.000 0.254 40 V C -2.159 173.926 176.094 -0.015 0.000 1.022 40 V CA -1.195 61.111 62.300 0.010 0.000 1.074 40 V CB 0.600 32.427 31.823 0.008 0.000 1.305 40 V HN 0.658 nan 8.190 nan 0.000 0.506 41 P HA 0.071 nan 4.420 nan 0.000 0.234 41 P C -0.055 177.238 177.300 -0.011 0.000 1.167 41 P CA 1.141 64.231 63.100 -0.017 0.000 0.763 41 P CB 0.136 31.834 31.700 -0.004 0.000 0.835 42 D N -3.571 116.824 120.400 -0.009 0.000 2.643 42 D HA 0.302 4.941 4.640 -0.001 0.000 0.283 42 D C 1.129 177.421 176.300 -0.012 0.000 1.242 42 D CA -0.870 53.125 54.000 -0.008 0.000 0.863 42 D CB -0.108 40.689 40.800 -0.004 0.000 1.382 42 D HN -0.183 nan 8.370 nan 0.000 0.444 43 G N -0.757 108.034 108.800 -0.015 0.000 2.484 43 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 43 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 43 G C 0.996 175.884 174.900 -0.020 0.000 1.130 43 G CA 0.787 45.874 45.100 -0.022 0.000 0.784 43 G HN 0.632 nan 8.290 nan 0.000 0.543 44 E N 0.505 120.697 120.200 -0.014 0.000 2.072 44 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 44 E C 2.279 178.872 176.600 -0.011 0.000 0.982 44 E CA 0.797 57.191 56.400 -0.011 0.000 0.803 44 E CB -0.062 29.635 29.700 -0.006 0.000 0.755 44 E HN 0.342 nan 8.360 nan 0.000 0.453 45 K N -0.227 120.167 120.400 -0.010 0.000 2.147 45 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 45 K C 2.152 178.740 176.600 -0.019 0.000 1.049 45 K CA 1.630 57.911 56.287 -0.009 0.000 0.936 45 K CB -0.035 32.465 32.500 -0.001 0.000 0.722 45 K HN 0.110 nan 8.250 nan 0.000 0.446 46 T N 1.767 116.307 114.554 -0.023 0.000 2.708 46 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 46 T C 1.821 176.491 174.700 -0.050 0.000 1.037 46 T CA 1.034 63.112 62.100 -0.037 0.000 1.146 46 T CB -0.145 68.706 68.868 -0.030 0.000 0.865 46 T HN 0.104 nan 8.240 nan 0.000 0.435 47 L N 1.063 122.268 121.223 -0.030 0.000 2.056 47 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 47 L C 2.554 179.417 176.870 -0.011 0.000 1.078 47 L CA 0.875 55.705 54.840 -0.016 0.000 0.749 47 L CB -0.657 41.397 42.059 -0.009 0.000 0.901 47 L HN 0.200 nan 8.230 nan 0.000 0.433 48 N N 0.695 119.386 118.700 -0.015 0.000 2.104 48 N HA -0.180 4.559 4.740 -0.001 0.000 0.190 48 N C 1.866 177.352 175.510 -0.040 0.000 1.024 48 N CA 1.613 54.654 53.050 -0.015 0.000 0.853 48 N CB -0.364 38.116 38.487 -0.013 0.000 1.008 48 N HN 0.314 nan 8.380 nan 0.000 0.424 49 A N 0.981 123.764 122.820 -0.062 0.000 1.972 49 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 49 A C 2.296 179.782 177.584 -0.163 0.000 1.169 49 A CA 0.788 52.767 52.037 -0.097 0.000 0.635 49 A CB -0.574 18.372 19.000 -0.089 0.000 0.810 49 A HN 0.231 nan 8.150 nan 0.000 0.446 50 I N -0.293 120.176 120.570 -0.169 0.000 2.315 50 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 50 I C 1.789 177.839 176.117 -0.112 0.000 1.117 50 I CA 1.268 62.450 61.300 -0.198 0.000 1.404 50 I CB -0.457 37.481 38.000 -0.103 0.000 1.071 50 I HN 0.208 nan 8.210 nan 0.000 0.419 51 D N 0.351 120.738 120.400 -0.020 0.000 2.123 51 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 51 D C 2.306 178.488 176.300 -0.197 0.000 0.992 51 D CA 1.405 55.361 54.000 -0.074 0.000 0.833 51 D CB -0.223 40.591 40.800 0.023 0.000 0.954 51 D HN 0.123 nan 8.370 nan 0.000 0.455 52 S N -0.330 115.293 115.700 -0.129 0.000 2.370 52 S HA -0.115 4.355 4.470 -0.001 0.000 0.226 52 S C 2.096 176.611 174.600 -0.141 0.000 1.033 52 S CA 0.754 58.884 58.200 -0.116 0.000 1.011 52 S CB -0.260 62.892 63.200 -0.080 0.000 0.852 52 S HN 0.197 nan 8.310 nan 0.000 0.457 53 L N 0.803 121.925 121.223 -0.168 0.000 2.093 53 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 53 L C 2.878 179.632 176.870 -0.194 0.000 1.085 53 L CA 1.152 55.903 54.840 -0.148 0.000 0.755 53 L CB -0.653 41.315 42.059 -0.152 0.000 0.904 53 L HN 0.396 nan 8.230 nan 0.000 0.435 54 A N 0.028 122.633 122.820 -0.359 0.000 1.933 54 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 54 A C 2.504 179.908 177.584 -0.299 0.000 1.175 54 A CA 1.656 53.395 52.037 -0.496 0.000 0.628 54 A CB -0.610 17.627 19.000 -1.272 0.000 0.814 54 A HN 0.403 nan 8.150 nan 0.000 0.444 55 A N -0.857 121.817 122.820 -0.245 0.000 1.969 55 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 55 A C 2.246 179.771 177.584 -0.098 0.000 1.169 55 A CA 1.789 53.741 52.037 -0.141 0.000 0.635 55 A CB -0.562 18.374 19.000 -0.106 0.000 0.810 55 A HN 0.412 nan 8.150 nan 0.000 0.445 56 S N -1.530 114.115 115.700 -0.091 0.000 2.603 56 S HA 0.331 4.800 4.470 -0.001 0.000 0.220 56 S C 1.327 175.900 174.600 -0.044 0.000 0.967 56 S CA 0.777 58.944 58.200 -0.057 0.000 0.920 56 S CB -0.061 63.111 63.200 -0.047 0.000 0.773 56 S HN 1.605 nan 8.310 nan 0.000 0.529 57 G N 1.475 110.239 108.800 -0.061 0.000 2.160 57 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.244 57 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.244 57 G C 0.113 174.999 174.900 -0.023 0.000 1.022 57 G CA -0.048 45.026 45.100 -0.043 0.000 0.741 57 G HN 0.807 nan 8.290 nan 0.000 0.508 58 A N -0.468 122.339 122.820 -0.022 0.000 2.445 58 A HA 0.655 4.975 4.320 -0.001 0.000 0.242 58 A C 1.297 178.890 177.584 0.014 0.000 1.075 58 A CA 0.484 52.530 52.037 0.014 0.000 0.777 58 A CB 0.442 19.462 19.000 0.034 0.000 1.013 58 A HN 0.199 nan 8.150 nan 0.000 0.493 59 K N 0.831 121.236 120.400 0.007 0.000 2.374 59 K HA 0.263 4.582 4.320 -0.001 0.000 0.196 59 K C 0.654 177.228 176.600 -0.044 0.000 1.023 59 K CA 0.939 57.209 56.287 -0.028 0.000 1.103 59 K CB 0.462 32.921 32.500 -0.069 0.000 0.848 59 K HN 0.975 nan 8.250 nan 0.000 0.528 60 G N 0.966 109.782 108.800 0.028 0.000 2.356 60 G HA2 0.470 4.430 3.960 -0.001 0.000 0.294 60 G HA3 0.470 4.430 3.960 -0.001 0.000 0.294 60 G C -1.842 173.147 174.900 0.148 0.000 1.423 60 G CA -0.959 44.120 45.100 -0.035 0.000 0.806 60 G HN 0.032 nan 8.290 nan 0.000 0.527 61 F N -1.674 118.256 119.950 -0.033 0.000 2.654 61 F HA 0.789 5.316 4.527 -0.001 0.000 0.308 61 F C -0.924 174.848 175.800 -0.047 0.000 1.108 61 F CA -1.497 56.496 58.000 -0.012 0.000 0.957 61 F CB 1.271 40.284 39.000 0.022 0.000 1.309 61 F HN 0.451 nan 8.300 nan 0.000 0.446 62 V N 3.307 123.220 119.914 -0.002 0.000 2.539 62 V HA 0.601 4.720 4.120 -0.001 0.000 0.292 62 V C -0.326 175.691 176.094 -0.129 0.000 1.045 62 V CA -0.648 61.498 62.300 -0.256 0.000 0.945 62 V CB 1.626 33.035 31.823 -0.691 0.000 0.993 62 V HN 0.851 nan 8.190 nan 0.000 0.464 63 I N 3.818 124.377 120.570 -0.018 0.000 2.722 63 I HA 0.548 4.717 4.170 -0.001 0.000 0.295 63 I C -1.120 175.090 176.117 0.155 0.000 1.161 63 I CA -0.346 61.050 61.300 0.161 0.000 1.032 63 I CB 1.801 40.078 38.000 0.461 0.000 1.244 63 I HN 0.743 nan 8.210 nan 0.000 0.421 64 C N 6.421 125.814 119.300 0.155 0.000 2.294 64 C HA 0.521 4.981 4.460 -0.001 0.000 0.319 64 C C 0.480 175.540 174.990 0.117 0.000 1.164 64 C CA -0.191 58.943 59.018 0.193 0.000 1.497 64 C CB -0.178 27.712 27.740 0.249 0.000 2.061 64 C HN 0.867 nan 8.230 nan 0.000 0.438 65 T N 7.128 121.806 114.554 0.206 0.000 2.930 65 T HA 0.237 4.587 4.350 -0.001 0.000 0.306 65 T C -0.961 173.774 174.700 0.058 0.000 1.045 65 T CA -0.759 61.410 62.100 0.116 0.000 1.134 65 T CB 1.079 70.015 68.868 0.113 0.000 0.961 65 T HN 0.710 nan 8.240 nan 0.000 0.545 66 P HA 0.144 nan 4.420 nan 0.000 0.233 66 P C -0.183 177.124 177.300 0.011 0.000 1.167 66 P CA 0.668 63.767 63.100 -0.001 0.000 0.770 66 P CB 0.275 31.966 31.700 -0.015 0.000 0.837 67 D N -0.865 119.539 120.400 0.007 0.000 2.764 67 D HA 0.188 4.828 4.640 -0.001 0.000 0.227 67 D C -2.302 173.997 176.300 -0.001 0.000 1.347 67 D CA -2.108 51.895 54.000 0.005 0.000 0.953 67 D CB 1.624 42.415 40.800 -0.015 0.000 1.476 67 D HN -0.291 nan 8.370 nan 0.000 0.585 68 P HA -0.100 nan 4.420 nan 0.000 0.219 68 P C 0.886 178.178 177.300 -0.014 0.000 1.146 68 P CA 1.034 64.169 63.100 0.060 0.000 0.808 68 P CB 0.311 32.069 31.700 0.097 0.000 0.779 69 K N -0.733 119.655 120.400 -0.020 0.000 2.442 69 K HA 0.011 4.330 4.320 -0.001 0.000 0.198 69 K C 1.639 178.188 176.600 -0.084 0.000 1.042 69 K CA 0.553 56.818 56.287 -0.036 0.000 0.958 69 K CB -0.441 32.049 32.500 -0.017 0.000 0.766 69 K HN 0.247 nan 8.250 nan 0.000 0.474 70 L N -0.088 121.055 121.223 -0.133 0.000 2.552 70 L HA -0.030 4.309 4.340 -0.001 0.000 0.227 70 L C 2.219 178.907 176.870 -0.303 0.000 1.146 70 L CA 0.164 54.899 54.840 -0.175 0.000 0.858 70 L CB -0.575 41.384 42.059 -0.168 0.000 0.969 70 L HN 0.284 nan 8.230 nan 0.000 0.451 71 G N 0.256 108.791 108.800 -0.442 0.000 2.599 71 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.219 71 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.219 71 G C 1.677 176.406 174.900 -0.284 0.000 1.193 71 G CA 1.284 45.959 45.100 -0.707 0.000 0.778 71 G HN 0.425 nan 8.290 nan 0.000 0.589 72 S N 1.290 116.924 115.700 -0.110 0.000 2.359 72 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 72 S C 2.768 177.345 174.600 -0.039 0.000 1.035 72 S CA 1.525 59.707 58.200 -0.031 0.000 1.018 72 S CB -0.565 62.624 63.200 -0.018 0.000 0.876 72 S HN 0.693 nan 8.310 nan 0.000 0.448 73 A N 1.389 124.168 122.820 -0.068 0.000 1.933 73 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 73 A C 2.106 179.673 177.584 -0.028 0.000 1.175 73 A CA 1.167 53.176 52.037 -0.047 0.000 0.628 73 A CB -0.709 18.260 19.000 -0.051 0.000 0.814 73 A HN 0.492 nan 8.150 nan 0.000 0.444 74 I N -0.542 119.987 120.570 -0.068 0.000 2.315 74 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 74 I C 2.282 178.479 176.117 0.134 0.000 1.117 74 I CA 0.910 62.233 61.300 0.037 0.000 1.404 74 I CB -0.261 37.699 38.000 -0.067 0.000 1.071 74 I HN 0.146 nan 8.210 nan 0.000 0.419 75 V N 1.003 120.977 119.914 0.100 0.000 2.358 75 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 75 V C 2.723 178.856 176.094 0.065 0.000 1.047 75 V CA 1.964 64.342 62.300 0.129 0.000 1.035 75 V CB -0.926 30.984 31.823 0.145 0.000 0.658 75 V HN 0.479 nan 8.190 nan 0.000 0.452 76 A N -0.529 122.309 122.820 0.030 0.000 1.858 76 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 76 A C 2.347 179.910 177.584 -0.034 0.000 1.190 76 A CA 1.945 53.977 52.037 -0.009 0.000 0.617 76 A CB -0.476 18.511 19.000 -0.022 0.000 0.827 76 A HN 0.450 nan 8.150 nan 0.000 0.443 77 K N -0.582 119.804 120.400 -0.023 0.000 2.026 77 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 77 K C 2.374 178.951 176.600 -0.037 0.000 1.048 77 K CA 1.201 57.442 56.287 -0.076 0.000 0.929 77 K CB -0.368 32.139 32.500 0.013 0.000 0.713 77 K HN 0.444 nan 8.250 nan 0.000 0.439 78 A N 1.717 124.629 122.820 0.155 0.000 1.877 78 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 78 A C 2.080 179.714 177.584 0.083 0.000 1.186 78 A CA 1.308 53.487 52.037 0.236 0.000 0.620 78 A CB -0.443 18.692 19.000 0.226 0.000 0.822 78 A HN 0.261 nan 8.150 nan 0.000 0.443 79 R N -0.844 119.667 120.500 0.017 0.000 2.105 79 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 79 R C 2.351 178.623 176.300 -0.046 0.000 1.135 79 R CA 1.166 57.256 56.100 -0.017 0.000 0.967 79 R CB -0.793 29.496 30.300 -0.019 0.000 0.861 79 R HN 0.550 nan 8.270 nan 0.000 0.442 80 G N 0.392 109.121 108.800 -0.119 0.000 2.469 80 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 80 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 80 G C 0.612 175.381 174.900 -0.219 0.000 1.150 80 G CA 0.802 45.750 45.100 -0.253 0.000 0.763 80 G HN 0.345 nan 8.290 nan 0.000 0.561 81 Y N 0.732 121.042 120.300 0.016 0.000 2.658 81 Y HA 0.252 4.801 4.550 -0.001 0.000 0.276 81 Y C 0.457 176.353 175.900 -0.007 0.000 1.167 81 Y CA -1.163 56.944 58.100 0.011 0.000 1.230 81 Y CB -0.089 38.387 38.460 0.027 0.000 1.144 81 Y HN 0.149 nan 8.280 nan 0.000 0.529 82 D N 0.188 120.643 120.400 0.091 0.000 2.772 82 D HA -0.229 4.411 4.640 -0.001 0.000 0.233 82 D C -0.219 176.071 176.300 -0.017 0.000 1.143 82 D CA 0.833 54.840 54.000 0.012 0.000 0.700 82 D CB -1.111 39.685 40.800 -0.007 0.000 1.076 82 D HN 0.400 nan 8.370 nan 0.000 0.430 83 M N 0.286 119.896 119.600 0.017 0.000 2.268 83 M HA 0.199 4.679 4.480 -0.001 0.000 0.344 83 M C 0.629 176.801 176.300 -0.214 0.000 1.106 83 M CA -0.539 54.742 55.300 -0.033 0.000 1.010 83 M CB 1.981 34.686 32.600 0.175 0.000 1.649 83 M HN -0.314 nan 8.290 nan 0.000 0.443 84 K N 2.267 122.424 120.400 -0.406 0.000 2.185 84 K HA 0.579 4.899 4.320 -0.001 0.000 0.271 84 K C -0.948 175.313 176.600 -0.565 0.000 1.013 84 K CA -0.410 55.459 56.287 -0.698 0.000 0.943 84 K CB 1.687 33.437 32.500 -1.250 0.000 0.998 84 K HN 0.422 nan 8.250 nan 0.000 0.468 85 V N 4.068 123.715 119.914 -0.445 0.000 2.656 85 V HA 0.472 4.591 4.120 -0.001 0.000 0.307 85 V C -0.159 175.874 176.094 -0.102 0.000 1.051 85 V CA -0.835 61.189 62.300 -0.460 0.000 0.893 85 V CB 1.912 33.499 31.823 -0.393 0.000 0.999 85 V HN 0.605 nan 8.190 nan 0.000 0.426 86 I N 3.139 123.614 120.570 -0.159 0.000 2.509 86 I HA 0.726 4.895 4.170 -0.001 0.000 0.293 86 I C 0.226 176.228 176.117 -0.191 0.000 1.020 86 I CA -0.714 60.528 61.300 -0.096 0.000 1.088 86 I CB 2.145 40.131 38.000 -0.022 0.000 1.267 86 I HN 0.706 nan 8.210 nan 0.000 0.430 87 A N 5.704 128.362 122.820 -0.270 0.000 2.306 87 A HA 0.682 5.002 4.320 -0.001 0.000 0.314 87 A C -0.799 176.732 177.584 -0.089 0.000 1.164 87 A CA -0.420 51.465 52.037 -0.254 0.000 0.822 87 A CB 1.493 20.156 19.000 -0.562 0.000 1.130 87 A HN 0.480 nan 8.150 nan 0.000 0.496 88 V N 2.236 122.164 119.914 0.024 0.000 2.715 88 V HA 0.482 4.601 4.120 -0.001 0.000 0.310 88 V C 0.388 176.624 176.094 0.236 0.000 1.054 88 V CA 0.261 62.631 62.300 0.118 0.000 0.928 88 V CB 1.360 33.297 31.823 0.190 0.000 1.007 88 V HN 1.132 nan 8.190 nan 0.000 0.437 89 D N 2.537 123.095 120.400 0.263 0.000 4.241 89 D HA -0.189 4.450 4.640 -0.001 0.000 0.223 89 D C 0.081 176.516 176.300 0.224 0.000 1.238 89 D CA 2.404 56.598 54.000 0.322 0.000 2.331 89 D CB -0.595 40.498 40.800 0.490 0.000 1.209 89 D HN 0.723 nan 8.370 nan 0.000 0.407 90 D N 1.411 121.948 120.400 0.228 0.000 2.308 90 D HA 0.355 4.994 4.640 -0.001 0.000 0.242 90 D C -0.088 176.332 176.300 0.201 0.000 1.059 90 D CA -0.238 53.880 54.000 0.197 0.000 0.830 90 D CB 1.369 42.297 40.800 0.214 0.000 1.161 90 D HN 0.126 nan 8.370 nan 0.000 0.494 91 Q N 2.007 121.908 119.800 0.169 0.000 2.327 91 Q HA 0.222 4.561 4.340 -0.001 0.000 0.254 91 Q C -0.582 175.594 176.000 0.295 0.000 0.952 91 Q CA -0.494 55.400 55.803 0.153 0.000 0.884 91 Q CB 0.534 29.336 28.738 0.107 0.000 1.224 91 Q HN 0.234 nan 8.270 nan 0.000 0.422 92 F N 2.849 122.833 119.950 0.057 0.000 2.471 92 F HA 0.230 4.756 4.527 -0.001 0.000 0.353 92 F C 0.444 176.264 175.800 0.032 0.000 1.113 92 F CA -0.678 57.349 58.000 0.046 0.000 1.262 92 F CB 0.618 39.645 39.000 0.046 0.000 1.146 92 F HN 0.360 nan 8.300 nan 0.000 0.578 93 V N 0.966 120.992 119.914 0.187 0.000 3.040 93 V HA 0.638 4.758 4.120 -0.001 0.000 0.312 93 V C -0.425 175.709 176.094 0.067 0.000 1.115 93 V CA -1.236 61.127 62.300 0.106 0.000 0.998 93 V CB 1.743 33.608 31.823 0.070 0.000 1.042 93 V HN 0.731 nan 8.190 nan 0.000 0.433 94 N N 2.568 121.299 118.700 0.051 0.000 2.381 94 N HA 0.475 5.215 4.740 -0.001 0.000 0.289 94 N C 1.171 176.692 175.510 0.017 0.000 1.288 94 N CA 0.184 53.253 53.050 0.032 0.000 0.960 94 N CB 0.285 38.790 38.487 0.029 0.000 1.116 94 N HN 1.009 nan 8.380 nan 0.000 0.557 95 A N -0.411 122.414 122.820 0.010 0.000 1.933 95 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 95 A C 1.718 179.307 177.584 0.007 0.000 1.175 95 A CA 1.444 53.484 52.037 0.004 0.000 0.628 95 A CB -0.744 18.257 19.000 0.001 0.000 0.814 95 A HN 0.740 nan 8.150 nan 0.000 0.444 96 K N -1.274 119.131 120.400 0.009 0.000 2.525 96 K HA 0.220 4.540 4.320 -0.001 0.000 0.192 96 K C 1.085 177.691 176.600 0.011 0.000 1.029 96 K CA 0.514 56.806 56.287 0.008 0.000 1.029 96 K CB -0.112 32.392 32.500 0.007 0.000 0.814 96 K HN 0.690 nan 8.250 nan 0.000 0.503 97 G N 1.028 109.837 108.800 0.015 0.000 2.175 97 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.244 97 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.244 97 G C -0.239 174.673 174.900 0.020 0.000 0.982 97 G CA -0.253 44.858 45.100 0.019 0.000 0.641 97 G HN 0.041 nan 8.290 nan 0.000 0.527 98 K N 0.778 121.189 120.400 0.018 0.000 2.144 98 K HA 0.516 4.836 4.320 -0.001 0.000 0.270 98 K C -2.423 174.193 176.600 0.026 0.000 1.005 98 K CA -2.610 53.685 56.287 0.014 0.000 0.932 98 K CB 0.629 33.134 32.500 0.008 0.000 1.021 98 K HN 0.032 nan 8.250 nan 0.000 0.462 99 P HA 0.079 nan 4.420 nan 0.000 0.265 99 P C -0.353 176.974 177.300 0.044 0.000 1.193 99 P CA 0.469 63.586 63.100 0.029 0.000 0.765 99 P CB 0.372 32.060 31.700 -0.021 0.000 0.823 100 M N 3.324 122.979 119.600 0.092 0.000 2.725 100 M HA 0.036 4.515 4.480 -0.001 0.000 0.322 100 M C 0.708 177.034 176.300 0.043 0.000 1.393 100 M CA 0.080 55.434 55.300 0.090 0.000 1.452 100 M CB 0.107 32.812 32.600 0.174 0.000 1.242 100 M HN 0.296 nan 8.290 nan 0.000 0.487 101 D N 0.887 121.293 120.400 0.010 0.000 2.362 101 D HA -0.139 4.500 4.640 -0.001 0.000 0.215 101 D C 1.925 178.218 176.300 -0.012 0.000 0.978 101 D CA 1.592 55.581 54.000 -0.018 0.000 0.921 101 D CB 0.099 40.882 40.800 -0.030 0.000 0.895 101 D HN 0.608 nan 8.370 nan 0.000 0.494 102 T N -3.140 111.419 114.554 0.009 0.000 3.044 102 T HA 0.125 4.474 4.350 -0.001 0.000 0.250 102 T C 0.873 175.578 174.700 0.009 0.000 1.081 102 T CA -0.271 61.836 62.100 0.011 0.000 1.040 102 T CB 0.201 69.090 68.868 0.035 0.000 0.962 102 T HN -0.197 nan 8.240 nan 0.000 0.506 103 V N 3.953 123.858 119.914 -0.014 0.000 2.461 103 V HA 0.339 4.459 4.120 -0.001 0.000 0.275 103 V C -2.243 173.781 176.094 -0.118 0.000 1.047 103 V CA -2.153 60.107 62.300 -0.068 0.000 0.955 103 V CB 0.793 32.486 31.823 -0.217 0.000 0.988 103 V HN 0.240 nan 8.190 nan 0.000 0.471 104 P HA 0.166 nan 4.420 nan 0.000 0.266 104 P C -0.834 176.386 177.300 -0.133 0.000 1.193 104 P CA -0.017 63.001 63.100 -0.138 0.000 0.770 104 P CB 0.474 32.042 31.700 -0.219 0.000 0.836 105 L N 3.725 124.907 121.223 -0.069 0.000 2.401 105 L HA 0.567 4.906 4.340 -0.001 0.000 0.266 105 L C -1.472 175.333 176.870 -0.108 0.000 0.991 105 L CA -0.641 54.166 54.840 -0.056 0.000 0.818 105 L CB 2.352 44.447 42.059 0.060 0.000 1.321 105 L HN 0.045 nan 8.230 nan 0.000 0.413 106 V N 6.333 126.167 119.914 -0.134 0.000 2.378 106 V HA 0.681 4.800 4.120 -0.001 0.000 0.288 106 V C 0.083 176.012 176.094 -0.275 0.000 1.016 106 V CA -0.243 61.911 62.300 -0.243 0.000 0.840 106 V CB 1.184 32.881 31.823 -0.210 0.000 0.994 106 V HN 0.962 nan 8.190 nan 0.000 0.431 107 M N 4.592 124.002 119.600 -0.316 0.000 2.755 107 M HA 0.760 5.239 4.480 -0.001 0.000 0.273 107 M C -0.596 175.674 176.300 -0.050 0.000 1.278 107 M CA -1.006 54.217 55.300 -0.129 0.000 0.819 107 M CB 2.321 34.961 32.600 0.067 0.000 1.694 107 M HN 0.539 nan 8.290 nan 0.000 0.460 108 M N 1.334 121.048 119.600 0.189 0.000 2.202 108 M HA 0.707 5.187 4.480 -0.001 0.000 0.316 108 M C -0.103 176.259 176.300 0.103 0.000 1.138 108 M CA -0.136 55.282 55.300 0.195 0.000 1.151 108 M CB 0.898 33.619 32.600 0.202 0.000 1.422 108 M HN 0.748 nan 8.290 nan 0.000 0.471 109 A N 2.027 124.895 122.820 0.080 0.000 2.990 109 A HA 0.534 4.854 4.320 -0.001 0.000 0.282 109 A C 1.299 178.924 177.584 0.068 0.000 1.688 109 A CA 0.020 52.105 52.037 0.080 0.000 1.391 109 A CB -1.256 17.777 19.000 0.055 0.000 1.112 109 A HN 1.080 nan 8.150 nan 0.000 0.588 110 A N 1.936 124.800 122.820 0.073 0.000 1.873 110 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 110 A C 2.271 179.871 177.584 0.026 0.000 1.193 110 A CA 2.644 54.705 52.037 0.041 0.000 0.629 110 A CB -1.014 18.014 19.000 0.046 0.000 0.826 110 A HN 0.547 nan 8.150 nan 0.000 0.447 111 T N -0.043 114.531 114.554 0.033 0.000 2.708 111 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 111 T C 1.998 176.707 174.700 0.014 0.000 1.037 111 T CA 1.557 63.668 62.100 0.019 0.000 1.146 111 T CB -0.177 68.704 68.868 0.022 0.000 0.865 111 T HN 0.329 nan 8.240 nan 0.000 0.435 112 K N 1.029 121.443 120.400 0.023 0.000 2.063 112 K HA 0.080 4.400 4.320 -0.001 0.000 0.208 112 K C 2.160 178.765 176.600 0.009 0.000 1.048 112 K CA 1.056 57.352 56.287 0.016 0.000 0.928 112 K CB -0.710 31.803 32.500 0.023 0.000 0.713 112 K HN 0.407 nan 8.250 nan 0.000 0.442 113 I N 0.198 120.774 120.570 0.009 0.000 2.439 113 I HA -0.133 4.036 4.170 -0.001 0.000 0.251 113 I C 2.285 178.395 176.117 -0.011 0.000 1.139 113 I CA 1.048 62.347 61.300 -0.002 0.000 1.438 113 I CB -0.394 37.603 38.000 -0.005 0.000 1.085 113 I HN 0.183 nan 8.210 nan 0.000 0.427 114 G N 0.224 109.017 108.800 -0.011 0.000 2.408 114 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 114 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 114 G C 1.506 176.396 174.900 -0.017 0.000 1.150 114 G CA 0.400 45.490 45.100 -0.017 0.000 0.776 114 G HN 0.367 nan 8.290 nan 0.000 0.542 115 E N -0.114 120.079 120.200 -0.012 0.000 2.110 115 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 115 E C 2.549 179.141 176.600 -0.013 0.000 0.988 115 E CA 0.906 57.298 56.400 -0.015 0.000 0.804 115 E CB -0.045 29.649 29.700 -0.010 0.000 0.745 115 E HN 0.271 nan 8.360 nan 0.000 0.458 116 R N 1.424 121.919 120.500 -0.008 0.000 2.081 116 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 116 R C 2.176 178.472 176.300 -0.008 0.000 1.131 116 R CA 1.847 57.944 56.100 -0.005 0.000 0.960 116 R CB -0.340 29.958 30.300 -0.002 0.000 0.856 116 R HN 0.160 nan 8.270 nan 0.000 0.436 117 Q N -0.806 118.985 119.800 -0.016 0.000 2.061 117 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 117 Q C 1.860 177.848 176.000 -0.020 0.000 0.984 117 Q CA 2.039 57.829 55.803 -0.023 0.000 0.846 117 Q CB -0.546 28.173 28.738 -0.032 0.000 0.902 117 Q HN 0.529 nan 8.270 nan 0.000 0.421 118 G N 0.243 109.030 108.800 -0.021 0.000 2.418 118 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 118 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 118 G C 1.249 176.153 174.900 0.007 0.000 1.158 118 G CA 0.869 45.956 45.100 -0.022 0.000 0.771 118 G HN 0.430 nan 8.290 nan 0.000 0.545 119 Q N -0.174 119.629 119.800 0.005 0.000 2.119 119 Q HA -0.068 4.271 4.340 -0.001 0.000 0.201 119 Q C 2.534 178.566 176.000 0.053 0.000 0.972 119 Q CA 1.160 56.981 55.803 0.030 0.000 0.847 119 Q CB -0.030 28.716 28.738 0.013 0.000 0.903 119 Q HN 0.453 nan 8.270 nan 0.000 0.433 120 E N 0.563 120.778 120.200 0.025 0.000 2.152 120 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 120 E C 2.129 178.722 176.600 -0.011 0.000 0.983 120 E CA 0.527 56.937 56.400 0.018 0.000 0.818 120 E CB -0.020 29.696 29.700 0.026 0.000 0.758 120 E HN 0.381 nan 8.360 nan 0.000 0.467 121 L N 0.008 121.223 121.223 -0.014 0.000 2.012 121 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 121 L C 2.586 179.412 176.870 -0.074 0.000 1.073 121 L CA 1.392 56.196 54.840 -0.062 0.000 0.748 121 L CB -0.487 41.548 42.059 -0.040 0.000 0.891 121 L HN 0.118 nan 8.230 nan 0.000 0.431 122 Y N 0.797 121.034 120.300 -0.105 0.000 2.293 122 Y HA -0.228 4.322 4.550 -0.001 0.000 0.291 122 Y C 2.528 178.359 175.900 -0.115 0.000 1.137 122 Y CA 1.470 59.523 58.100 -0.078 0.000 1.202 122 Y CB -0.041 38.405 38.460 -0.024 0.000 0.990 122 Y HN 0.036 nan 8.280 nan 0.000 0.537 123 K N -0.500 119.885 120.400 -0.025 0.000 2.097 123 K HA -0.203 4.116 4.320 -0.001 0.000 0.205 123 K C 1.964 178.416 176.600 -0.247 0.000 1.050 123 K CA 1.523 57.744 56.287 -0.110 0.000 0.938 123 K CB -0.096 32.378 32.500 -0.043 0.000 0.718 123 K HN 0.188 nan 8.250 nan 0.000 0.442 124 E N 1.494 121.513 120.200 -0.302 0.000 2.072 124 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 124 E C 1.921 178.155 176.600 -0.610 0.000 0.982 124 E CA 1.026 57.139 56.400 -0.478 0.000 0.803 124 E CB -0.079 29.223 29.700 -0.662 0.000 0.755 124 E HN 0.163 nan 8.360 nan 0.000 0.453 125 M N -0.038 119.165 119.600 -0.663 0.000 2.106 125 M HA -0.294 4.186 4.480 -0.001 0.000 0.259 125 M C 2.119 178.017 176.300 -0.670 0.000 1.068 125 M CA 1.860 56.637 55.300 -0.872 0.000 1.100 125 M CB -0.059 32.200 32.600 -0.568 0.000 1.351 125 M HN 0.164 nan 8.290 nan 0.000 0.404 126 Q N -0.136 119.335 119.800 -0.548 0.000 2.050 126 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 126 Q C 2.054 177.865 176.000 -0.315 0.000 0.980 126 Q CA 1.759 57.326 55.803 -0.394 0.000 0.840 126 Q CB -0.151 28.380 28.738 -0.345 0.000 0.898 126 Q HN 0.496 nan 8.270 nan 0.000 0.424 127 K N 0.428 120.644 120.400 -0.307 0.000 2.173 127 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 127 K C 1.915 178.362 176.600 -0.254 0.000 1.046 127 K CA 1.321 57.462 56.287 -0.243 0.000 0.929 127 K CB 0.046 32.403 32.500 -0.238 0.000 0.720 127 K HN 0.065 nan 8.250 nan 0.000 0.453 128 R N -1.359 118.896 120.500 -0.409 0.000 2.276 128 R HA 0.056 4.395 4.340 -0.001 0.000 0.196 128 R C 0.843 177.025 176.300 -0.196 0.000 0.961 128 R CA 0.617 56.504 56.100 -0.356 0.000 1.024 128 R CB 0.513 30.395 30.300 -0.697 0.000 0.940 128 R HN 0.355 nan 8.270 nan 0.000 0.480 129 G N 0.900 109.582 108.800 -0.197 0.000 2.176 129 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.252 129 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.252 129 G C -0.423 174.506 174.900 0.048 0.000 1.024 129 G CA -0.223 44.832 45.100 -0.076 0.000 0.755 129 G HN 0.163 nan 8.290 nan 0.000 0.507 130 W N 0.518 121.669 121.300 -0.247 0.000 2.170 130 W HA 0.457 5.117 4.660 -0.001 0.000 0.342 130 W C 0.622 177.039 176.519 -0.171 0.000 1.294 130 W CA -0.821 56.313 57.345 -0.351 0.000 1.246 130 W CB 0.367 29.584 29.460 -0.406 0.000 1.156 130 W HN 0.221 nan 8.180 nan 0.000 0.572 131 D N 1.671 122.140 120.400 0.116 0.000 2.312 131 D HA -0.001 4.639 4.640 -0.001 0.000 0.252 131 D C 0.934 177.293 176.300 0.099 0.000 1.150 131 D CA -0.052 53.999 54.000 0.086 0.000 0.870 131 D CB 1.739 42.584 40.800 0.076 0.000 1.153 131 D HN 0.185 nan 8.370 nan 0.000 0.457 132 V N 4.940 124.880 119.914 0.043 0.000 2.568 132 V HA -0.243 3.877 4.120 -0.001 0.000 0.253 132 V C 1.891 177.946 176.094 -0.064 0.000 1.072 132 V CA 1.901 64.181 62.300 -0.034 0.000 1.084 132 V CB -0.274 31.458 31.823 -0.151 0.000 0.676 132 V HN 0.562 nan 8.190 nan 0.000 0.469 133 K N 0.531 120.910 120.400 -0.035 0.000 2.283 133 K HA -0.090 4.229 4.320 -0.001 0.000 0.202 133 K C 1.297 177.876 176.600 -0.035 0.000 1.048 133 K CA 1.443 57.704 56.287 -0.044 0.000 0.948 133 K CB -0.082 32.401 32.500 -0.029 0.000 0.742 133 K HN 0.743 nan 8.250 nan 0.000 0.458 134 E N 0.494 120.688 120.200 -0.011 0.000 2.569 134 E HA 0.167 4.517 4.350 -0.001 0.000 0.205 134 E C -0.507 176.015 176.600 -0.131 0.000 1.006 134 E CA -0.271 56.080 56.400 -0.082 0.000 0.985 134 E CB 0.755 30.383 29.700 -0.119 0.000 1.060 134 E HN -0.088 nan 8.360 nan 0.000 0.460 135 S N 0.730 116.414 115.700 -0.026 0.000 2.664 135 S HA 0.850 5.320 4.470 -0.001 0.000 0.304 135 S C -0.406 174.193 174.600 -0.002 0.000 1.099 135 S CA -0.487 57.718 58.200 0.009 0.000 1.003 135 S CB 1.843 65.243 63.200 0.332 0.000 1.092 135 S HN 0.420 nan 8.310 nan 0.000 0.525 136 A N 0.677 123.453 122.820 -0.073 0.000 2.601 136 A HA 0.677 4.996 4.320 -0.001 0.000 0.291 136 A C -1.611 175.970 177.584 -0.005 0.000 1.075 136 A CA -0.598 51.406 52.037 -0.055 0.000 0.671 136 A CB 0.763 19.480 19.000 -0.471 0.000 1.277 136 A HN 0.567 nan 8.150 nan 0.000 0.417 137 V N 1.915 121.783 119.914 -0.077 0.000 2.407 137 V HA 0.492 4.612 4.120 -0.001 0.000 0.278 137 V C 0.224 176.441 176.094 0.205 0.000 1.037 137 V CA -0.130 62.147 62.300 -0.039 0.000 0.900 137 V CB 1.321 32.942 31.823 -0.336 0.000 0.983 137 V HN 0.871 nan 8.190 nan 0.000 0.459 138 M N 5.140 124.900 119.600 0.268 0.000 2.129 138 M HA 0.691 5.171 4.480 -0.001 0.000 0.348 138 M C -0.200 176.117 176.300 0.028 0.000 1.116 138 M CA -0.443 54.927 55.300 0.117 0.000 1.022 138 M CB 1.017 33.521 32.600 -0.159 0.000 1.599 138 M HN 0.717 nan 8.290 nan 0.000 0.449 139 A N 7.121 129.958 122.820 0.028 0.000 2.267 139 A HA 0.608 4.928 4.320 -0.001 0.000 0.315 139 A C -0.763 176.821 177.584 0.000 0.000 1.297 139 A CA -0.691 51.348 52.037 0.003 0.000 0.865 139 A CB 0.238 19.239 19.000 0.001 0.000 1.165 139 A HN 0.934 nan 8.150 nan 0.000 0.513 140 I N 3.541 124.103 120.570 -0.013 0.000 2.301 140 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 140 I C 0.767 176.883 176.117 -0.002 0.000 1.046 140 I CA 0.045 61.338 61.300 -0.012 0.000 1.282 140 I CB 1.199 39.187 38.000 -0.021 0.000 1.409 140 I HN 0.724 nan 8.210 nan 0.000 0.484 141 T N 2.581 117.137 114.554 0.004 0.000 2.940 141 T HA 0.787 5.137 4.350 -0.001 0.000 0.288 141 T C -0.165 174.540 174.700 0.009 0.000 1.033 141 T CA -0.927 61.177 62.100 0.007 0.000 1.033 141 T CB 2.174 71.049 68.868 0.011 0.000 1.079 141 T HN 0.588 nan 8.240 nan 0.000 0.496 142 A N 1.898 124.724 122.820 0.010 0.000 3.258 142 A HA 0.447 4.766 4.320 -0.001 0.000 0.318 142 A C 0.787 178.381 177.584 0.016 0.000 0.990 142 A CA -0.804 51.242 52.037 0.014 0.000 0.885 142 A CB -0.477 18.532 19.000 0.015 0.000 1.090 142 A HN 0.721 nan 8.150 nan 0.000 0.479 143 N N 0.694 119.404 118.700 0.016 0.000 2.550 143 N HA -0.079 4.661 4.740 -0.001 0.000 0.186 143 N C 0.936 176.457 175.510 0.019 0.000 1.110 143 N CA 1.071 54.130 53.050 0.016 0.000 0.912 143 N CB 0.214 38.710 38.487 0.015 0.000 0.968 143 N HN 0.734 nan 8.380 nan 0.000 0.448 144 E N -0.345 119.868 120.200 0.020 0.000 2.427 144 E HA 0.008 4.357 4.350 -0.001 0.000 0.196 144 E C 0.078 176.695 176.600 0.029 0.000 1.028 144 E CA 0.166 56.580 56.400 0.023 0.000 0.864 144 E CB 0.153 29.866 29.700 0.021 0.000 0.813 144 E HN 0.156 nan 8.360 nan 0.000 0.514 145 L N 0.930 122.171 121.223 0.031 0.000 2.280 145 L HA 0.273 4.612 4.340 -0.001 0.000 0.287 145 L C 0.395 177.289 176.870 0.039 0.000 1.023 145 L CA -0.240 54.625 54.840 0.042 0.000 0.819 145 L CB 1.520 43.606 42.059 0.045 0.000 1.212 145 L HN -0.205 nan 8.230 nan 0.000 0.420 146 D N 1.671 122.098 120.400 0.045 0.000 2.123 146 D HA -0.225 4.414 4.640 -0.001 0.000 0.196 146 D C 1.644 177.967 176.300 0.038 0.000 0.992 146 D CA 2.024 56.046 54.000 0.037 0.000 0.833 146 D CB 0.428 41.253 40.800 0.041 0.000 0.954 146 D HN 0.738 nan 8.370 nan 0.000 0.455 147 T N -1.393 113.192 114.554 0.051 0.000 2.788 147 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 147 T C 1.799 176.510 174.700 0.018 0.000 1.044 147 T CA 1.832 63.961 62.100 0.047 0.000 1.139 147 T CB -0.497 68.411 68.868 0.066 0.000 0.867 147 T HN 0.241 nan 8.240 nan 0.000 0.454 148 A N 1.311 124.139 122.820 0.014 0.000 1.855 148 A HA 0.011 4.331 4.320 -0.001 0.000 0.215 148 A C 2.425 180.010 177.584 0.002 0.000 1.191 148 A CA 1.650 53.687 52.037 -0.001 0.000 0.613 148 A CB -0.760 18.243 19.000 0.005 0.000 0.829 148 A HN 0.518 nan 8.150 nan 0.000 0.442 149 R N -0.476 120.030 120.500 0.010 0.000 2.103 149 R HA -0.152 4.188 4.340 -0.001 0.000 0.242 149 R C 2.414 178.718 176.300 0.006 0.000 1.142 149 R CA 1.751 57.856 56.100 0.009 0.000 0.960 149 R CB -0.230 30.077 30.300 0.013 0.000 0.858 149 R HN 0.505 nan 8.270 nan 0.000 0.439 150 R N -0.502 120.004 120.500 0.010 0.000 2.115 150 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 150 R C 2.379 178.681 176.300 0.003 0.000 1.111 150 R CA 1.043 57.148 56.100 0.009 0.000 0.976 150 R CB -0.140 30.172 30.300 0.019 0.000 0.870 150 R HN 0.233 nan 8.270 nan 0.000 0.445 151 R N -0.046 120.452 120.500 -0.003 0.000 2.066 151 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 151 R C 2.546 178.837 176.300 -0.016 0.000 1.131 151 R CA 2.093 58.184 56.100 -0.014 0.000 0.955 151 R CB -0.383 29.900 30.300 -0.029 0.000 0.851 151 R HN 0.336 nan 8.270 nan 0.000 0.432 152 T N -2.103 112.443 114.554 -0.013 0.000 2.777 152 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 152 T C 1.954 176.645 174.700 -0.014 0.000 1.040 152 T CA 1.657 63.749 62.100 -0.015 0.000 1.141 152 T CB -0.483 68.379 68.868 -0.010 0.000 0.868 152 T HN 0.082 nan 8.240 nan 0.000 0.444 153 T N 1.587 116.136 114.554 -0.008 0.000 2.708 153 T HA 0.060 4.410 4.350 -0.001 0.000 0.266 153 T C 2.316 177.009 174.700 -0.012 0.000 1.037 153 T CA 1.354 63.450 62.100 -0.008 0.000 1.146 153 T CB -1.155 67.711 68.868 -0.003 0.000 0.865 153 T HN 0.612 nan 8.240 nan 0.000 0.435 154 G N 0.502 109.295 108.800 -0.011 0.000 2.469 154 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 154 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 154 G C 1.871 176.758 174.900 -0.020 0.000 1.136 154 G CA 1.342 46.434 45.100 -0.012 0.000 0.759 154 G HN 0.518 nan 8.290 nan 0.000 0.562 155 S N -0.258 115.428 115.700 -0.024 0.000 2.357 155 S HA -0.010 4.460 4.470 -0.001 0.000 0.221 155 S C 2.516 177.090 174.600 -0.043 0.000 1.031 155 S CA 1.319 59.499 58.200 -0.033 0.000 0.982 155 S CB -0.274 62.905 63.200 -0.035 0.000 0.853 155 S HN 0.366 nan 8.310 nan 0.000 0.458 156 M N 1.028 120.604 119.600 -0.040 0.000 2.149 156 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 156 M C 1.684 177.962 176.300 -0.036 0.000 1.064 156 M CA 1.521 56.794 55.300 -0.045 0.000 1.102 156 M CB -0.549 32.031 32.600 -0.033 0.000 1.369 156 M HN 0.231 nan 8.290 nan 0.000 0.408 157 D N 0.569 120.951 120.400 -0.029 0.000 2.117 157 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 157 D C 2.012 178.287 176.300 -0.040 0.000 0.987 157 D CA 1.649 55.633 54.000 -0.027 0.000 0.829 157 D CB -0.182 40.606 40.800 -0.021 0.000 0.961 157 D HN 0.339 nan 8.370 nan 0.000 0.460 158 A N 0.351 123.143 122.820 -0.046 0.000 1.898 158 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 158 A C 2.371 179.895 177.584 -0.100 0.000 1.181 158 A CA 0.844 52.843 52.037 -0.063 0.000 0.620 158 A CB -0.715 18.256 19.000 -0.047 0.000 0.819 158 A HN 0.203 nan 8.150 nan 0.000 0.442 159 L N -0.709 120.465 121.223 -0.081 0.000 2.056 159 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 159 L C 2.587 179.424 176.870 -0.054 0.000 1.078 159 L CA 1.601 56.390 54.840 -0.085 0.000 0.749 159 L CB -0.326 41.682 42.059 -0.085 0.000 0.901 159 L HN 0.343 nan 8.230 nan 0.000 0.433 160 K N -0.194 120.193 120.400 -0.021 0.000 2.097 160 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 160 K C 2.191 178.755 176.600 -0.060 0.000 1.050 160 K CA 1.252 57.538 56.287 -0.003 0.000 0.938 160 K CB -0.228 32.271 32.500 -0.002 0.000 0.718 160 K HN 0.273 nan 8.250 nan 0.000 0.442 161 A N 1.549 124.319 122.820 -0.083 0.000 1.930 161 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 161 A C 2.241 179.733 177.584 -0.154 0.000 1.175 161 A CA 1.666 53.647 52.037 -0.093 0.000 0.627 161 A CB -0.491 18.463 19.000 -0.076 0.000 0.815 161 A HN 0.311 nan 8.150 nan 0.000 0.443 162 A N -1.859 120.797 122.820 -0.273 0.000 2.235 162 A HA 0.399 4.719 4.320 -0.001 0.000 0.208 162 A C 1.717 179.043 177.584 -0.429 0.000 1.172 162 A CA 1.269 53.020 52.037 -0.477 0.000 0.786 162 A CB -0.940 17.502 19.000 -0.931 0.000 0.804 162 A HN 1.871 nan 8.150 nan 0.000 0.479 163 G N -2.183 106.484 108.800 -0.221 0.000 2.179 163 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 163 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 163 G C 0.037 174.919 174.900 -0.029 0.000 0.990 163 G CA -0.011 45.026 45.100 -0.105 0.000 0.646 163 G HN 0.561 nan 8.290 nan 0.000 0.517 164 F N 3.243 123.135 119.950 -0.096 0.000 2.495 164 F HA 0.525 5.052 4.527 -0.001 0.000 0.365 164 F C -1.491 174.301 175.800 -0.013 0.000 1.090 164 F CA -1.955 56.068 58.000 0.038 0.000 1.235 164 F CB 0.776 39.813 39.000 0.061 0.000 1.119 164 F HN -0.062 nan 8.300 nan 0.000 0.562 165 P HA -0.029 nan 4.420 nan 0.000 0.262 165 P C 0.349 177.656 177.300 0.012 0.000 1.199 165 P CA 0.446 63.441 63.100 -0.174 0.000 0.763 165 P CB 0.485 32.022 31.700 -0.272 0.000 0.790 166 E N 2.934 123.148 120.200 0.024 0.000 2.130 166 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 166 E C 1.171 177.769 176.600 -0.003 0.000 0.998 166 E CA 1.482 57.900 56.400 0.030 0.000 0.806 166 E CB 0.057 29.765 29.700 0.012 0.000 0.738 166 E HN 0.565 nan 8.360 nan 0.000 0.459 167 K N -0.080 120.310 120.400 -0.017 0.000 2.487 167 K HA 0.001 4.321 4.320 -0.001 0.000 0.192 167 K C 1.089 177.624 176.600 -0.109 0.000 1.027 167 K CA 0.479 56.756 56.287 -0.017 0.000 1.054 167 K CB 0.263 32.781 32.500 0.029 0.000 0.824 167 K HN -0.026 nan 8.250 nan 0.000 0.510 168 Q N 1.014 120.736 119.800 -0.130 0.000 2.186 168 Q HA 0.327 4.667 4.340 -0.001 0.000 0.241 168 Q C -0.822 174.837 176.000 -0.568 0.000 0.849 168 Q CA -0.190 55.412 55.803 -0.334 0.000 1.053 168 Q CB 0.516 29.228 28.738 -0.043 0.000 1.146 168 Q HN 0.334 nan 8.270 nan 0.000 0.475 169 I N 1.598 121.866 120.570 -0.504 0.000 2.330 169 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 169 I C -1.089 174.809 176.117 -0.364 0.000 1.025 169 I CA -0.854 60.239 61.300 -0.345 0.000 1.197 169 I CB 0.490 38.425 38.000 -0.110 0.000 1.358 169 I HN 0.053 nan 8.210 nan 0.000 0.467 170 Y N 4.726 125.068 120.300 0.070 0.000 2.335 170 Y HA 0.439 4.988 4.550 -0.001 0.000 0.338 170 Y C 0.170 176.099 175.900 0.049 0.000 0.977 170 Y CA -0.892 57.248 58.100 0.066 0.000 1.114 170 Y CB 1.078 39.571 38.460 0.055 0.000 1.182 170 Y HN 0.467 nan 8.280 nan 0.000 0.463 171 Q N 2.062 121.973 119.800 0.183 0.000 2.235 171 Q HA 0.733 5.072 4.340 -0.001 0.000 0.256 171 Q C -1.258 174.794 176.000 0.087 0.000 0.951 171 Q CA -1.155 54.709 55.803 0.101 0.000 0.890 171 Q CB 3.121 31.901 28.738 0.069 0.000 1.279 171 Q HN 0.527 nan 8.270 nan 0.000 0.444 172 V N 3.111 123.054 119.914 0.047 0.000 2.711 172 V HA 0.466 4.586 4.120 -0.001 0.000 0.304 172 V C -2.609 173.492 176.094 0.012 0.000 1.097 172 V CA -2.100 60.215 62.300 0.026 0.000 0.906 172 V CB 2.526 34.352 31.823 0.005 0.000 1.015 172 V HN 0.659 nan 8.190 nan 0.000 0.427 173 P HA 0.277 nan 4.420 nan 0.000 0.278 173 P C -0.717 176.586 177.300 0.006 0.000 1.238 173 P CA 0.055 63.162 63.100 0.011 0.000 0.794 173 P CB 1.593 33.301 31.700 0.014 0.000 0.955 174 T N 0.990 115.549 114.554 0.008 0.000 2.895 174 T HA 0.275 4.624 4.350 -0.001 0.000 0.283 174 T C 1.114 175.823 174.700 0.015 0.000 1.014 174 T CA -0.605 61.502 62.100 0.010 0.000 1.037 174 T CB 0.719 69.595 68.868 0.013 0.000 1.006 174 T HN 0.215 nan 8.240 nan 0.000 0.468 175 K N 1.521 121.932 120.400 0.018 0.000 2.296 175 K HA 0.162 4.481 4.320 -0.001 0.000 0.200 175 K C 0.388 177.001 176.600 0.022 0.000 1.048 175 K CA 0.309 56.607 56.287 0.019 0.000 0.966 175 K CB 0.279 32.791 32.500 0.020 0.000 0.754 175 K HN 0.656 nan 8.250 nan 0.000 0.466 176 S N -0.347 115.369 115.700 0.026 0.000 2.564 176 S HA 0.339 4.808 4.470 -0.001 0.000 0.274 176 S C -0.778 173.840 174.600 0.030 0.000 1.124 176 S CA -1.211 57.006 58.200 0.027 0.000 0.869 176 S CB 1.245 64.462 63.200 0.028 0.000 1.105 176 S HN -0.072 nan 8.310 nan 0.000 0.472 177 N N 2.955 121.674 118.700 0.032 0.000 3.303 177 N HA 0.294 5.034 4.740 -0.001 0.000 0.304 177 N C -0.932 174.600 175.510 0.037 0.000 1.302 177 N CA 0.089 53.159 53.050 0.033 0.000 1.213 177 N CB -0.341 38.168 38.487 0.038 0.000 1.481 177 N HN 0.821 nan 8.380 nan 0.000 0.546 178 D N -2.335 118.086 120.400 0.035 0.000 2.692 178 D HA 0.227 4.866 4.640 -0.001 0.000 0.303 178 D C 1.033 177.355 176.300 0.038 0.000 1.278 178 D CA -0.697 53.323 54.000 0.034 0.000 0.852 178 D CB 0.395 41.214 40.800 0.032 0.000 1.375 178 D HN -0.123 nan 8.370 nan 0.000 0.453 179 I N -0.427 120.159 120.570 0.026 0.000 2.142 179 I HA -0.099 4.070 4.170 -0.001 0.000 0.240 179 I C -0.872 175.285 176.117 0.067 0.000 1.078 179 I CA 1.070 62.391 61.300 0.035 0.000 1.343 179 I CB -1.210 36.786 38.000 -0.007 0.000 1.046 179 I HN 0.320 nan 8.210 nan 0.000 0.405 180 P HA -0.151 nan 4.420 nan 0.000 0.215 180 P C 1.596 178.973 177.300 0.128 0.000 1.153 180 P CA 1.788 64.924 63.100 0.060 0.000 0.853 180 P CB -0.225 31.485 31.700 0.017 0.000 0.788 181 G N 0.119 108.970 108.800 0.085 0.000 2.433 181 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 181 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 181 G C 1.679 176.624 174.900 0.075 0.000 1.186 181 G CA 1.028 46.171 45.100 0.072 0.000 0.779 181 G HN 0.323 nan 8.290 nan 0.000 0.543 182 A N 0.121 122.986 122.820 0.075 0.000 1.972 182 A HA 0.080 4.399 4.320 -0.001 0.000 0.219 182 A C 2.147 179.764 177.584 0.055 0.000 1.169 182 A CA 1.556 53.623 52.037 0.051 0.000 0.635 182 A CB -0.513 18.520 19.000 0.054 0.000 0.810 182 A HN 0.417 nan 8.150 nan 0.000 0.446 183 F N 1.279 121.211 119.950 -0.029 0.000 2.069 183 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 183 F C 1.857 177.634 175.800 -0.037 0.000 1.113 183 F CA 2.274 60.253 58.000 -0.035 0.000 1.214 183 F CB -0.245 38.741 39.000 -0.023 0.000 0.978 183 F HN 0.228 nan 8.300 nan 0.000 0.474 184 D N 0.522 120.965 120.400 0.071 0.000 2.123 184 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 184 D C 2.369 178.598 176.300 -0.118 0.000 0.992 184 D CA 1.582 55.564 54.000 -0.030 0.000 0.833 184 D CB -0.759 40.081 40.800 0.067 0.000 0.954 184 D HN 0.405 nan 8.370 nan 0.000 0.455 185 A N 0.996 123.770 122.820 -0.077 0.000 1.858 185 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 185 A C 2.328 179.822 177.584 -0.150 0.000 1.190 185 A CA 2.510 54.496 52.037 -0.084 0.000 0.617 185 A CB -0.844 18.130 19.000 -0.045 0.000 0.827 185 A HN 0.246 nan 8.150 nan 0.000 0.443 186 A N -0.089 122.605 122.820 -0.211 0.000 1.898 186 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 186 A C 1.966 179.344 177.584 -0.344 0.000 1.181 186 A CA 2.094 53.955 52.037 -0.293 0.000 0.620 186 A CB -0.818 18.000 19.000 -0.304 0.000 0.819 186 A HN 0.584 nan 8.150 nan 0.000 0.442 187 N N 0.483 118.927 118.700 -0.426 0.000 2.061 187 N HA -0.204 4.535 4.740 -0.001 0.000 0.193 187 N C 2.016 177.394 175.510 -0.219 0.000 1.030 187 N CA 2.380 55.193 53.050 -0.395 0.000 0.856 187 N CB -0.259 37.898 38.487 -0.550 0.000 1.023 187 N HN 0.554 nan 8.380 nan 0.000 0.424 188 S N -0.707 114.889 115.700 -0.173 0.000 2.368 188 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 188 S C 2.003 176.556 174.600 -0.079 0.000 1.029 188 S CA 1.297 59.437 58.200 -0.100 0.000 0.988 188 S CB -0.425 62.730 63.200 -0.074 0.000 0.838 188 S HN 0.364 nan 8.310 nan 0.000 0.462 189 M N 1.786 121.328 119.600 -0.097 0.000 2.132 189 M HA 0.179 4.659 4.480 -0.001 0.000 0.263 189 M C 1.912 178.219 176.300 0.011 0.000 1.065 189 M CA 1.411 56.690 55.300 -0.034 0.000 1.122 189 M CB -0.863 31.686 32.600 -0.084 0.000 1.365 189 M HN 0.383 nan 8.290 nan 0.000 0.411 190 L N -0.412 120.729 121.223 -0.136 0.000 2.012 190 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 190 L C 2.320 179.261 176.870 0.119 0.000 1.073 190 L CA 1.569 56.380 54.840 -0.048 0.000 0.748 190 L CB -1.099 40.871 42.059 -0.149 0.000 0.891 190 L HN 0.422 nan 8.230 nan 0.000 0.431 191 V N -3.819 116.113 119.914 0.030 0.000 3.141 191 V HA -0.145 3.975 4.120 -0.001 0.000 0.265 191 V C 1.827 177.917 176.094 -0.006 0.000 1.126 191 V CA 1.006 63.323 62.300 0.029 0.000 1.141 191 V CB -0.570 31.250 31.823 -0.006 0.000 0.743 191 V HN 0.500 nan 8.190 nan 0.000 0.492 192 Q N -0.560 119.222 119.800 -0.030 0.000 2.424 192 Q HA 0.137 4.477 4.340 -0.001 0.000 0.204 192 Q C 0.296 176.016 176.000 -0.466 0.000 0.933 192 Q CA 0.509 56.183 55.803 -0.216 0.000 0.929 192 Q CB 0.152 28.725 28.738 -0.275 0.000 1.037 192 Q HN 0.766 nan 8.270 nan 0.000 0.511 193 H N 0.497 119.608 119.070 0.067 0.000 2.340 193 H HA 0.151 4.706 4.556 -0.001 0.000 0.233 193 H C -1.793 173.625 175.328 0.150 0.000 1.435 193 H CA -1.658 54.445 56.048 0.092 0.000 1.389 193 H CB 1.104 30.986 29.762 0.200 0.000 1.491 193 H HN 0.140 nan 8.280 nan 0.000 0.518 194 P HA -0.145 nan 4.420 nan 0.000 0.223 194 P C 1.359 178.711 177.300 0.086 0.000 1.151 194 P CA 0.857 64.029 63.100 0.120 0.000 0.787 194 P CB 0.459 32.182 31.700 0.039 0.000 0.788 195 E N 0.515 120.759 120.200 0.073 0.000 2.347 195 E HA -0.021 4.328 4.350 -0.001 0.000 0.196 195 E C 0.377 176.957 176.600 -0.034 0.000 1.008 195 E CA 0.387 56.798 56.400 0.019 0.000 0.852 195 E CB -0.753 28.967 29.700 0.032 0.000 0.783 195 E HN 0.065 nan 8.360 nan 0.000 0.505 196 V N 2.620 122.523 119.914 -0.018 0.000 2.461 196 V HA 0.091 4.211 4.120 -0.001 0.000 0.275 196 V C 0.825 176.818 176.094 -0.167 0.000 1.047 196 V CA -0.270 61.883 62.300 -0.245 0.000 0.955 196 V CB 1.513 32.915 31.823 -0.702 0.000 0.988 196 V HN 0.023 nan 8.190 nan 0.000 0.471 197 K N 2.767 122.929 120.400 -0.396 0.000 2.355 197 K HA 0.277 4.597 4.320 -0.001 0.000 0.198 197 K C 0.186 176.370 176.600 -0.693 0.000 1.039 197 K CA 0.356 56.351 56.287 -0.488 0.000 1.075 197 K CB 0.185 32.151 32.500 -0.891 0.000 0.870 197 K HN 0.760 nan 8.250 nan 0.000 0.540 198 H N -1.516 117.289 119.070 -0.443 0.000 2.954 198 H HA 0.259 4.815 4.556 -0.001 0.000 0.361 198 H C -1.142 173.814 175.328 -0.620 0.000 1.122 198 H CA -0.773 54.800 56.048 -0.792 0.000 1.217 198 H CB 0.798 29.385 29.762 -1.959 0.000 1.776 198 H HN -0.104 nan 8.280 nan 0.000 0.533 199 W N 2.205 123.396 121.300 -0.182 0.000 2.819 199 W HA 0.527 5.187 4.660 -0.001 0.000 0.337 199 W C -0.551 176.084 176.519 0.193 0.000 1.077 199 W CA -0.674 56.656 57.345 -0.026 0.000 1.226 199 W CB 1.746 31.082 29.460 -0.207 0.000 1.419 199 W HN 0.253 nan 8.180 nan 0.000 0.502 200 L N 4.517 125.992 121.223 0.421 0.000 2.289 200 L HA 0.518 4.858 4.340 -0.001 0.000 0.285 200 L C -0.205 176.756 176.870 0.151 0.000 1.049 200 L CA -0.765 54.209 54.840 0.223 0.000 0.804 200 L CB 0.704 42.790 42.059 0.046 0.000 1.195 200 L HN 0.293 nan 8.230 nan 0.000 0.428 201 I N 3.919 124.538 120.570 0.081 0.000 2.330 201 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 201 I C -0.378 175.739 176.117 -0.001 0.000 1.001 201 I CA -0.633 60.681 61.300 0.023 0.000 1.193 201 I CB 1.939 39.944 38.000 0.008 0.000 1.345 201 I HN 0.235 nan 8.210 nan 0.000 0.461 202 V N 5.821 125.727 119.914 -0.013 0.000 2.407 202 V HA 0.779 4.899 4.120 -0.001 0.000 0.278 202 V C 0.502 176.587 176.094 -0.014 0.000 1.037 202 V CA -0.180 62.106 62.300 -0.022 0.000 0.900 202 V CB 1.278 33.080 31.823 -0.034 0.000 0.983 202 V HN 0.942 nan 8.190 nan 0.000 0.459 203 G N 3.380 112.174 108.800 -0.010 0.000 2.698 203 G HA2 0.480 4.440 3.960 -0.001 0.000 0.293 203 G HA3 0.480 4.440 3.960 -0.001 0.000 0.293 203 G C -0.015 174.878 174.900 -0.013 0.000 1.437 203 G CA -0.445 44.653 45.100 -0.004 0.000 0.852 203 G HN 0.726 nan 8.290 nan 0.000 0.499 204 M N 0.157 119.746 119.600 -0.019 0.000 2.419 204 M HA 0.282 4.761 4.480 -0.001 0.000 0.264 204 M C 0.531 176.793 176.300 -0.064 0.000 1.082 204 M CA 0.819 56.096 55.300 -0.039 0.000 1.119 204 M CB -0.276 32.301 32.600 -0.038 0.000 1.398 204 M HN 0.487 nan 8.290 nan 0.000 0.453 205 N N -1.459 117.216 118.700 -0.042 0.000 2.972 205 N HA 0.231 4.970 4.740 -0.001 0.000 0.262 205 N C -0.658 174.867 175.510 0.025 0.000 1.478 205 N CA -0.551 52.463 53.050 -0.059 0.000 0.841 205 N CB 0.119 38.530 38.487 -0.127 0.000 1.512 205 N HN -0.120 nan 8.380 nan 0.000 0.548 206 D N 0.058 120.483 120.400 0.042 0.000 2.123 206 D HA -0.091 4.549 4.640 -0.001 0.000 0.196 206 D C 1.231 177.573 176.300 0.069 0.000 0.992 206 D CA 1.576 55.656 54.000 0.133 0.000 0.833 206 D CB -0.215 40.630 40.800 0.074 0.000 0.954 206 D HN 0.549 nan 8.370 nan 0.000 0.455 207 S N -0.115 115.594 115.700 0.015 0.000 2.399 207 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 207 S C 2.072 176.691 174.600 0.030 0.000 1.022 207 S CA 1.164 59.366 58.200 0.004 0.000 0.983 207 S CB -0.197 63.009 63.200 0.011 0.000 0.803 207 S HN 0.308 nan 8.310 nan 0.000 0.480 208 T N 1.761 116.339 114.554 0.040 0.000 2.777 208 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 208 T C 1.948 176.686 174.700 0.064 0.000 1.040 208 T CA 1.080 63.204 62.100 0.041 0.000 1.141 208 T CB -0.339 68.543 68.868 0.023 0.000 0.868 208 T HN 0.184 nan 8.240 nan 0.000 0.444 209 V N 1.516 121.494 119.914 0.106 0.000 2.307 209 V HA -0.097 4.022 4.120 -0.001 0.000 0.245 209 V C 2.498 178.711 176.094 0.199 0.000 1.045 209 V CA 1.430 63.828 62.300 0.164 0.000 1.024 209 V CB -0.679 31.273 31.823 0.215 0.000 0.651 209 V HN 0.406 nan 8.190 nan 0.000 0.449 210 L N 0.377 121.694 121.223 0.157 0.000 2.042 210 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 210 L C 2.678 179.594 176.870 0.076 0.000 1.076 210 L CA 1.852 56.722 54.840 0.049 0.000 0.749 210 L CB -1.216 40.758 42.059 -0.142 0.000 0.893 210 L HN 0.473 nan 8.230 nan 0.000 0.432 211 G N -0.349 108.500 108.800 0.082 0.000 2.469 211 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.219 211 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.219 211 G C 1.566 176.558 174.900 0.152 0.000 1.150 211 G CA 0.858 46.048 45.100 0.150 0.000 0.763 211 G HN 0.502 nan 8.290 nan 0.000 0.561 212 G N 0.456 109.290 108.800 0.056 0.000 2.514 212 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 212 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 212 G C 1.813 176.698 174.900 -0.024 0.000 1.198 212 G CA 1.487 46.565 45.100 -0.037 0.000 0.780 212 G HN 0.336 nan 8.290 nan 0.000 0.565 213 V N 0.912 120.864 119.914 0.064 0.000 2.295 213 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 213 V C 3.023 179.182 176.094 0.109 0.000 1.049 213 V CA 1.879 64.236 62.300 0.095 0.000 1.024 213 V CB -0.450 31.484 31.823 0.185 0.000 0.648 213 V HN 0.222 nan 8.190 nan 0.000 0.447 214 R N 0.218 120.808 120.500 0.150 0.000 2.120 214 R HA -0.077 4.263 4.340 -0.001 0.000 0.234 214 R C 2.349 178.833 176.300 0.307 0.000 1.123 214 R CA 1.524 57.751 56.100 0.210 0.000 0.975 214 R CB -1.175 29.261 30.300 0.227 0.000 0.866 214 R HN 0.560 nan 8.270 nan 0.000 0.446 215 A N 0.793 123.738 122.820 0.209 0.000 1.902 215 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 215 A C 2.334 179.887 177.584 -0.053 0.000 1.181 215 A CA 2.214 54.188 52.037 -0.105 0.000 0.623 215 A CB -0.891 17.829 19.000 -0.467 0.000 0.818 215 A HN 0.515 nan 8.150 nan 0.000 0.443 216 T N -1.665 112.850 114.554 -0.066 0.000 2.788 216 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 216 T C 1.571 176.383 174.700 0.187 0.000 1.044 216 T CA 1.700 63.777 62.100 -0.038 0.000 1.139 216 T CB -0.476 68.271 68.868 -0.202 0.000 0.867 216 T HN 0.626 nan 8.240 nan 0.000 0.454 217 E N 1.057 121.355 120.200 0.165 0.000 2.077 217 E HA 0.015 4.364 4.350 -0.001 0.000 0.193 217 E C 2.551 179.253 176.600 0.170 0.000 0.989 217 E CA 0.920 57.427 56.400 0.178 0.000 0.800 217 E CB -0.635 29.154 29.700 0.147 0.000 0.746 217 E HN 0.703 nan 8.360 nan 0.000 0.452 218 G N 0.659 109.562 108.800 0.173 0.000 2.443 218 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 218 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 218 G C 1.351 176.330 174.900 0.131 0.000 1.131 218 G CA 0.280 45.477 45.100 0.161 0.000 0.775 218 G HN 0.086 nan 8.290 nan 0.000 0.547 219 Q N 0.020 119.916 119.800 0.161 0.000 2.247 219 Q HA 0.201 4.541 4.340 -0.001 0.000 0.205 219 Q C 1.489 177.583 176.000 0.156 0.000 0.896 219 Q CA 0.441 56.351 55.803 0.179 0.000 0.950 219 Q CB 0.394 29.289 28.738 0.261 0.000 1.054 219 Q HN 0.507 nan 8.270 nan 0.000 0.482 220 G N 0.980 109.858 108.800 0.129 0.000 2.147 220 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.244 220 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.244 220 G C -0.281 174.606 174.900 -0.022 0.000 1.005 220 G CA -0.239 44.875 45.100 0.024 0.000 0.713 220 G HN 0.269 nan 8.290 nan 0.000 0.515 221 F N 1.346 121.335 119.950 0.066 0.000 2.396 221 F HA 0.522 5.049 4.527 -0.001 0.000 0.343 221 F C 1.115 176.967 175.800 0.087 0.000 1.104 221 F CA -0.222 57.828 58.000 0.082 0.000 1.161 221 F CB 1.103 40.175 39.000 0.121 0.000 1.146 221 F HN 0.287 nan 8.300 nan 0.000 0.522 222 K N 1.569 122.107 120.400 0.230 0.000 2.109 222 K HA 0.733 5.052 4.320 -0.001 0.000 0.243 222 K C 0.643 177.383 176.600 0.232 0.000 1.006 222 K CA -0.341 56.056 56.287 0.184 0.000 0.917 222 K CB 1.085 33.662 32.500 0.128 0.000 1.081 222 K HN 0.570 nan 8.250 nan 0.000 0.468 223 A N 1.154 124.094 122.820 0.199 0.000 1.978 223 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 223 A C 2.273 180.005 177.584 0.248 0.000 1.170 223 A CA 2.003 54.168 52.037 0.214 0.000 0.636 223 A CB -1.170 17.934 19.000 0.174 0.000 0.810 223 A HN 0.886 nan 8.150 nan 0.000 0.448 224 A N -0.392 122.570 122.820 0.238 0.000 2.019 224 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 224 A C 1.504 179.362 177.584 0.458 0.000 1.164 224 A CA 1.640 53.847 52.037 0.283 0.000 0.644 224 A CB -0.336 18.802 19.000 0.230 0.000 0.805 224 A HN 0.454 nan 8.150 nan 0.000 0.449 225 D N -0.647 119.988 120.400 0.392 0.000 2.340 225 D HA 0.152 4.792 4.640 -0.001 0.000 0.220 225 D C -0.094 176.437 176.300 0.386 0.000 1.039 225 D CA 0.346 54.551 54.000 0.342 0.000 0.866 225 D CB 0.321 41.308 40.800 0.312 0.000 0.913 225 D HN 0.214 nan 8.370 nan 0.000 0.523 226 I N 1.224 122.087 120.570 0.489 0.000 2.509 226 I HA 0.389 4.559 4.170 -0.001 0.000 0.293 226 I C -0.084 176.280 176.117 0.412 0.000 1.020 226 I CA -0.783 60.773 61.300 0.427 0.000 1.088 226 I CB 2.168 40.319 38.000 0.251 0.000 1.267 226 I HN -0.265 nan 8.210 nan 0.000 0.430 227 I N 4.344 125.130 120.570 0.360 0.000 2.468 227 I HA 0.547 4.717 4.170 -0.001 0.000 0.285 227 I C 0.150 176.313 176.117 0.077 0.000 1.039 227 I CA -0.309 61.064 61.300 0.122 0.000 1.074 227 I CB 2.229 40.174 38.000 -0.091 0.000 1.228 227 I HN 0.652 nan 8.210 nan 0.000 0.436 228 G N 6.880 115.697 108.800 0.028 0.000 2.495 228 G HA2 0.832 4.792 3.960 -0.001 0.000 0.318 228 G HA3 0.832 4.792 3.960 -0.001 0.000 0.318 228 G C -1.058 173.679 174.900 -0.272 0.000 1.257 228 G CA -0.439 44.627 45.100 -0.056 0.000 0.962 228 G HN 0.462 nan 8.290 nan 0.000 0.483 229 I N 1.872 122.290 120.570 -0.255 0.000 2.468 229 I HA 0.382 4.552 4.170 -0.001 0.000 0.285 229 I C 0.893 176.862 176.117 -0.247 0.000 1.039 229 I CA -0.748 60.338 61.300 -0.357 0.000 1.074 229 I CB 2.073 39.986 38.000 -0.144 0.000 1.228 229 I HN 0.610 nan 8.210 nan 0.000 0.436 230 G N 6.492 115.124 108.800 -0.281 0.000 2.588 230 G HA2 0.709 4.669 3.960 -0.001 0.000 0.281 230 G HA3 0.709 4.669 3.960 -0.001 0.000 0.281 230 G C -0.535 174.371 174.900 0.010 0.000 1.236 230 G CA -0.379 44.755 45.100 0.057 0.000 0.969 230 G HN 0.498 nan 8.290 nan 0.000 0.504 231 I N 0.238 120.815 120.570 0.011 0.000 2.533 231 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 231 I C -0.143 175.927 176.117 -0.078 0.000 1.056 231 I CA -0.573 60.699 61.300 -0.047 0.000 1.057 231 I CB 2.415 40.358 38.000 -0.096 0.000 1.240 231 I HN 0.606 nan 8.210 nan 0.000 0.423 232 N N 3.184 121.862 118.700 -0.036 0.000 2.463 232 N HA -0.098 4.642 4.740 -0.001 0.000 0.207 232 N C 0.846 176.476 175.510 0.200 0.000 1.660 232 N CA 1.227 54.317 53.050 0.068 0.000 3.294 232 N CB -0.731 37.775 38.487 0.031 0.000 1.508 232 N HN 0.950 nan 8.380 nan 0.000 1.132 233 G N 0.396 109.274 108.800 0.129 0.000 4.039 233 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.220 233 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.220 233 G C 1.163 176.127 174.900 0.107 0.000 1.391 233 G CA 2.242 47.412 45.100 0.117 0.000 0.920 233 G HN 1.203 nan 8.290 nan 0.000 0.599 234 V N -1.046 118.937 119.914 0.115 0.000 2.515 234 V HA 0.061 4.181 4.120 -0.001 0.000 0.250 234 V C 2.044 178.180 176.094 0.069 0.000 1.058 234 V CA 2.890 65.239 62.300 0.082 0.000 1.064 234 V CB -0.561 31.288 31.823 0.042 0.000 0.675 234 V HN 0.348 nan 8.190 nan 0.000 0.461 235 D N 1.391 121.840 120.400 0.081 0.000 2.348 235 D HA 0.157 4.796 4.640 -0.001 0.000 0.216 235 D C 1.813 178.089 176.300 -0.039 0.000 0.970 235 D CA 1.398 55.417 54.000 0.030 0.000 0.889 235 D CB 0.056 40.878 40.800 0.038 0.000 0.912 235 D HN 0.647 nan 8.370 nan 0.000 0.524 236 A N -0.078 122.720 122.820 -0.037 0.000 2.387 236 A HA 0.166 4.486 4.320 -0.001 0.000 0.234 236 A C 2.017 179.496 177.584 -0.175 0.000 1.253 236 A CA -0.124 51.814 52.037 -0.165 0.000 0.894 236 A CB 0.120 19.168 19.000 0.080 0.000 0.963 236 A HN 0.055 nan 8.150 nan 0.000 0.508 237 V N 1.004 120.863 119.914 -0.090 0.000 2.343 237 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 237 V C 2.973 178.980 176.094 -0.145 0.000 1.051 237 V CA 2.500 64.740 62.300 -0.101 0.000 1.036 237 V CB -0.672 31.193 31.823 0.069 0.000 0.654 237 V HN 0.815 nan 8.190 nan 0.000 0.451 238 S N -0.054 115.579 115.700 -0.112 0.000 2.423 238 S HA -0.238 4.232 4.470 -0.001 0.000 0.231 238 S C 1.842 176.350 174.600 -0.153 0.000 1.014 238 S CA 1.594 59.733 58.200 -0.102 0.000 0.965 238 S CB -0.305 62.850 63.200 -0.074 0.000 0.785 238 S HN 0.618 nan 8.310 nan 0.000 0.495 239 E N 1.743 121.799 120.200 -0.238 0.000 2.047 239 E HA 0.051 4.400 4.350 -0.001 0.000 0.191 239 E C 1.823 178.296 176.600 -0.211 0.000 0.987 239 E CA 1.134 57.381 56.400 -0.256 0.000 0.799 239 E CB -0.528 28.876 29.700 -0.493 0.000 0.752 239 E HN 0.628 nan 8.360 nan 0.000 0.449 240 L N 0.051 121.073 121.223 -0.334 0.000 2.376 240 L HA -0.003 4.337 4.340 -0.001 0.000 0.219 240 L C 1.984 178.531 176.870 -0.538 0.000 1.133 240 L CA 0.655 55.177 54.840 -0.530 0.000 0.816 240 L CB -0.026 41.504 42.059 -0.882 0.000 0.933 240 L HN 0.049 nan 8.230 nan 0.000 0.449 241 S N -1.168 114.349 115.700 -0.305 0.000 2.528 241 S HA 0.051 4.520 4.470 -0.001 0.000 0.219 241 S C 0.799 175.415 174.600 0.025 0.000 0.985 241 S CA 0.051 58.260 58.200 0.014 0.000 0.914 241 S CB 0.071 63.303 63.200 0.053 0.000 0.776 241 S HN 0.289 nan 8.310 nan 0.000 0.526 242 K N 1.019 121.407 120.400 -0.020 0.000 2.397 242 K HA 0.215 4.534 4.320 -0.001 0.000 0.265 242 K C 1.412 178.032 176.600 0.033 0.000 0.982 242 K CA 0.170 56.460 56.287 0.005 0.000 0.931 242 K CB 0.209 32.705 32.500 -0.007 0.000 0.943 242 K HN 0.144 nan 8.250 nan 0.000 0.501 243 A N 2.600 125.442 122.820 0.036 0.000 1.858 243 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 243 A C 0.658 178.272 177.584 0.050 0.000 1.190 243 A CA 1.314 53.378 52.037 0.045 0.000 0.617 243 A CB -0.216 18.806 19.000 0.038 0.000 0.827 243 A HN 0.732 nan 8.150 nan 0.000 0.443 244 Q N -0.433 119.395 119.800 0.047 0.000 2.293 244 Q HA 0.533 4.872 4.340 -0.001 0.000 0.251 244 Q C -0.157 175.882 176.000 0.065 0.000 0.930 244 Q CA -0.309 55.528 55.803 0.056 0.000 0.893 244 Q CB 1.240 30.011 28.738 0.054 0.000 1.215 244 Q HN 0.511 nan 8.270 nan 0.000 0.425 245 A N 1.777 124.646 122.820 0.080 0.000 2.351 245 A HA 0.509 4.828 4.320 -0.001 0.000 0.257 245 A C 0.261 177.914 177.584 0.115 0.000 1.087 245 A CA -0.076 52.020 52.037 0.099 0.000 0.798 245 A CB 0.521 19.591 19.000 0.117 0.000 1.033 245 A HN 0.794 nan 8.150 nan 0.000 0.488 246 T N -2.231 112.407 114.554 0.141 0.000 2.742 246 T HA 0.573 4.922 4.350 -0.001 0.000 0.282 246 T C 1.161 175.981 174.700 0.201 0.000 1.025 246 T CA 0.092 62.287 62.100 0.158 0.000 1.020 246 T CB 0.981 69.935 68.868 0.144 0.000 1.317 246 T HN 1.089 nan 8.240 nan 0.000 0.538 247 G N -0.403 108.522 108.800 0.209 0.000 2.535 247 G HA2 0.029 3.989 3.960 -0.001 0.000 0.218 247 G HA3 0.029 3.989 3.960 -0.001 0.000 0.218 247 G C 0.142 175.182 174.900 0.234 0.000 1.122 247 G CA -0.026 45.208 45.100 0.223 0.000 0.769 247 G HN 0.627 nan 8.290 nan 0.000 0.549 248 F N 1.327 121.340 119.950 0.104 0.000 2.423 248 F HA 0.449 4.976 4.527 -0.001 0.000 0.356 248 F C 1.028 176.882 175.800 0.090 0.000 1.170 248 F CA -1.725 56.319 58.000 0.072 0.000 1.163 248 F CB 0.633 39.645 39.000 0.019 0.000 1.318 248 F HN 0.091 nan 8.300 nan 0.000 0.569 249 Y N 4.826 124.973 120.300 -0.256 0.000 2.365 249 Y HA 0.422 4.972 4.550 -0.001 0.000 0.293 249 Y C 0.903 176.672 175.900 -0.217 0.000 1.119 249 Y CA 0.721 58.724 58.100 -0.163 0.000 1.203 249 Y CB 0.019 38.386 38.460 -0.156 0.000 1.026 249 Y HN 0.543 nan 8.280 nan 0.000 0.549 250 G N -1.255 107.149 108.800 -0.660 0.000 2.427 250 G HA2 0.401 4.360 3.960 -0.001 0.000 0.306 250 G HA3 0.401 4.360 3.960 -0.001 0.000 0.306 250 G C -1.721 172.920 174.900 -0.432 0.000 1.280 250 G CA -0.248 44.552 45.100 -0.500 0.000 0.837 250 G HN 0.214 nan 8.290 nan 0.000 0.482 251 S N -1.408 114.193 115.700 -0.166 0.000 2.537 251 S HA 0.628 5.098 4.470 -0.001 0.000 0.270 251 S C -1.305 173.283 174.600 -0.021 0.000 1.142 251 S CA -0.651 57.521 58.200 -0.047 0.000 0.870 251 S CB 1.309 64.603 63.200 0.156 0.000 1.112 251 S HN 0.722 nan 8.310 nan 0.000 0.466 252 L N 3.746 124.961 121.223 -0.012 0.000 2.261 252 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 252 L C -0.395 176.490 176.870 0.026 0.000 1.059 252 L CA -0.728 54.111 54.840 -0.002 0.000 0.816 252 L CB 0.988 43.038 42.059 -0.015 0.000 1.191 252 L HN 0.577 nan 8.230 nan 0.000 0.431 253 L N 8.074 129.320 121.223 0.039 0.000 2.295 253 L HA 0.436 4.776 4.340 -0.001 0.000 0.288 253 L C -2.340 174.565 176.870 0.059 0.000 1.079 253 L CA -1.017 53.860 54.840 0.062 0.000 0.830 253 L CB 0.401 42.489 42.059 0.049 0.000 1.200 253 L HN 0.281 nan 8.230 nan 0.000 0.438 254 P HA 0.389 nan 4.420 nan 0.000 0.346 254 P C -1.058 176.271 177.300 0.048 0.000 1.325 254 P CA -0.518 62.641 63.100 0.099 0.000 0.803 254 P CB 0.838 32.627 31.700 0.149 0.000 1.856 255 S N 0.385 116.088 115.700 0.005 0.000 2.130 255 S HA 0.249 4.719 4.470 -0.001 0.000 0.165 255 S C -1.958 172.401 174.600 -0.401 0.000 1.677 255 S CA -0.876 57.230 58.200 -0.157 0.000 1.227 255 S CB 0.333 63.502 63.200 -0.051 0.000 1.115 255 S HN 0.356 nan 8.310 nan 0.000 0.452 256 P HA -0.116 nan 4.420 nan 0.000 0.221 256 P C 0.938 177.840 177.300 -0.663 0.000 1.150 256 P CA 1.057 63.412 63.100 -1.241 0.000 0.800 256 P CB 0.093 30.693 31.700 -1.833 0.000 0.787 257 D N 0.395 120.360 120.400 -0.724 0.000 2.117 257 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 257 D C 1.989 178.023 176.300 -0.443 0.000 0.987 257 D CA 0.872 54.199 54.000 -1.123 0.000 0.829 257 D CB -1.402 38.355 40.800 -1.738 0.000 0.961 257 D HN 0.051 nan 8.370 nan 0.000 0.460 258 V N 1.330 121.100 119.914 -0.239 0.000 2.343 258 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 258 V C 2.519 178.724 176.094 0.185 0.000 1.051 258 V CA 1.829 64.138 62.300 0.015 0.000 1.036 258 V CB -0.836 31.019 31.823 0.053 0.000 0.654 258 V HN 0.360 nan 8.190 nan 0.000 0.451 259 H N -0.144 118.916 119.070 -0.017 0.000 2.319 259 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 259 H C 2.375 177.827 175.328 0.207 0.000 1.092 259 H CA 1.190 57.297 56.048 0.097 0.000 1.302 259 H CB -0.299 29.529 29.762 0.109 0.000 1.373 259 H HN 0.520 nan 8.280 nan 0.000 0.497 260 G N 0.050 109.022 108.800 0.288 0.000 2.433 260 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.216 260 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.216 260 G C 1.549 176.678 174.900 0.382 0.000 1.186 260 G CA 0.785 46.068 45.100 0.304 0.000 0.779 260 G HN 0.379 nan 8.290 nan 0.000 0.543 261 Y N 1.005 121.462 120.300 0.261 0.000 2.184 261 Y HA 0.088 4.637 4.550 -0.001 0.000 0.290 261 Y C 2.871 178.910 175.900 0.232 0.000 1.129 261 Y CA 1.974 60.232 58.100 0.264 0.000 1.144 261 Y CB -0.124 38.486 38.460 0.250 0.000 0.995 261 Y HN 0.140 nan 8.280 nan 0.000 0.513 262 K N -0.149 120.510 120.400 0.433 0.000 2.002 262 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 262 K C 2.378 179.101 176.600 0.205 0.000 1.048 262 K CA 1.956 58.419 56.287 0.294 0.000 0.930 262 K CB -0.358 32.253 32.500 0.184 0.000 0.714 262 K HN 0.457 nan 8.250 nan 0.000 0.438 263 S N -0.171 115.653 115.700 0.206 0.000 2.382 263 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 263 S C 2.105 176.815 174.600 0.184 0.000 1.027 263 S CA 1.690 59.983 58.200 0.155 0.000 0.991 263 S CB -0.316 62.966 63.200 0.136 0.000 0.823 263 S HN 0.203 nan 8.310 nan 0.000 0.469 264 S N 1.519 117.385 115.700 0.277 0.000 2.368 264 S HA -0.071 4.398 4.470 -0.001 0.000 0.224 264 S C 1.966 176.678 174.600 0.188 0.000 1.029 264 S CA 1.263 59.631 58.200 0.281 0.000 0.988 264 S CB -0.413 63.031 63.200 0.408 0.000 0.838 264 S HN 0.767 nan 8.310 nan 0.000 0.462 265 E N 0.669 120.964 120.200 0.159 0.000 2.107 265 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 265 E C 2.033 178.760 176.600 0.212 0.000 0.982 265 E CA 0.761 57.274 56.400 0.189 0.000 0.809 265 E CB -0.117 29.691 29.700 0.180 0.000 0.756 265 E HN 0.442 nan 8.360 nan 0.000 0.459 266 M N 0.268 119.960 119.600 0.154 0.000 2.175 266 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 266 M C 2.325 178.710 176.300 0.142 0.000 1.063 266 M CA 0.793 56.157 55.300 0.107 0.000 1.119 266 M CB -0.090 32.536 32.600 0.044 0.000 1.377 266 M HN 0.225 nan 8.290 nan 0.000 0.415 267 L N -0.545 120.761 121.223 0.139 0.000 1.994 267 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 267 L C 2.264 179.170 176.870 0.061 0.000 1.071 267 L CA 1.976 56.899 54.840 0.138 0.000 0.745 267 L CB -1.078 40.997 42.059 0.026 0.000 0.892 267 L HN 0.278 nan 8.230 nan 0.000 0.431 268 Y N 0.641 120.851 120.300 -0.150 0.000 2.097 268 Y HA -0.294 4.256 4.550 -0.001 0.000 0.282 268 Y C 2.442 178.350 175.900 0.014 0.000 1.152 268 Y CA 2.188 60.185 58.100 -0.172 0.000 1.136 268 Y CB -0.450 37.906 38.460 -0.174 0.000 0.975 268 Y HN 0.355 nan 8.280 nan 0.000 0.498 269 N N -0.569 118.190 118.700 0.098 0.000 2.192 269 N HA -0.235 4.505 4.740 -0.001 0.000 0.188 269 N C 1.447 176.975 175.510 0.029 0.000 1.013 269 N CA 1.537 54.605 53.050 0.030 0.000 0.863 269 N CB -0.834 37.728 38.487 0.124 0.000 0.990 269 N HN 0.611 nan 8.380 nan 0.000 0.430 270 W N 1.248 122.460 121.300 -0.146 0.000 2.481 270 W HA 0.142 4.802 4.660 -0.001 0.000 0.293 270 W C 1.890 178.308 176.519 -0.168 0.000 1.201 270 W CA 0.155 57.424 57.345 -0.126 0.000 1.328 270 W CB -0.632 28.765 29.460 -0.104 0.000 1.112 270 W HN -0.231 nan 8.180 nan 0.000 0.546 271 V N 1.467 121.308 119.914 -0.121 0.000 2.307 271 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 271 V C 2.439 178.379 176.094 -0.258 0.000 1.045 271 V CA 2.502 64.641 62.300 -0.267 0.000 1.024 271 V CB -1.502 30.159 31.823 -0.270 0.000 0.651 271 V HN 0.182 nan 8.190 nan 0.000 0.449 272 A N -0.603 121.993 122.820 -0.373 0.000 2.021 272 A HA 0.003 4.323 4.320 -0.001 0.000 0.216 272 A C 1.763 179.232 177.584 -0.192 0.000 1.163 272 A CA 0.953 52.773 52.037 -0.361 0.000 0.676 272 A CB -0.011 18.508 19.000 -0.801 0.000 0.818 272 A HN 0.590 nan 8.150 nan 0.000 0.453 273 K N -0.699 119.626 120.400 -0.125 0.000 2.644 273 K HA 0.163 4.482 4.320 -0.001 0.000 0.198 273 K C -0.470 176.142 176.600 0.020 0.000 1.113 273 K CA 0.262 56.527 56.287 -0.036 0.000 1.073 273 K CB 0.453 32.943 32.500 -0.017 0.000 0.811 273 K HN 0.227 nan 8.250 nan 0.000 0.508 274 D N 1.727 122.154 120.400 0.045 0.000 2.730 274 D HA -0.178 4.462 4.640 -0.001 0.000 0.227 274 D C -0.983 175.414 176.300 0.162 0.000 1.196 274 D CA 0.437 54.529 54.000 0.154 0.000 0.620 274 D CB -0.482 40.373 40.800 0.092 0.000 1.012 274 D HN -0.019 nan 8.370 nan 0.000 0.411 275 V N 1.683 121.686 119.914 0.148 0.000 2.334 275 V HA 0.185 4.304 4.120 -0.001 0.000 0.267 275 V C 0.606 176.639 176.094 -0.101 0.000 1.040 275 V CA -0.682 61.640 62.300 0.038 0.000 0.866 275 V CB 1.449 33.286 31.823 0.023 0.000 1.019 275 V HN 0.166 nan 8.190 nan 0.000 0.468 276 E N 6.746 126.816 120.200 -0.217 0.000 2.415 276 E HA 0.198 4.548 4.350 -0.001 0.000 0.260 276 E C -2.193 174.107 176.600 -0.501 0.000 1.016 276 E CA -1.761 54.327 56.400 -0.521 0.000 0.924 276 E CB 0.702 30.246 29.700 -0.260 0.000 0.961 276 E HN 0.466 nan 8.360 nan 0.000 0.459 277 P HA 0.207 nan 4.420 nan 0.000 0.274 277 P C -2.414 174.682 177.300 -0.339 0.000 1.237 277 P CA -1.132 61.694 63.100 -0.457 0.000 0.793 277 P CB -0.028 31.349 31.700 -0.537 0.000 0.977 278 P HA 0.072 nan 4.420 nan 0.000 0.269 278 P C 0.522 177.743 177.300 -0.133 0.000 1.215 278 P CA -0.078 62.941 63.100 -0.137 0.000 0.780 278 P CB 0.721 32.365 31.700 -0.093 0.000 0.898 279 K N 0.489 120.846 120.400 -0.073 0.000 2.155 279 K HA 0.036 4.356 4.320 -0.001 0.000 0.203 279 K C 0.421 177.068 176.600 0.078 0.000 1.052 279 K CA 1.099 57.366 56.287 -0.033 0.000 0.948 279 K CB -0.290 32.212 32.500 0.005 0.000 0.728 279 K HN 0.488 nan 8.250 nan 0.000 0.448 280 F N 0.456 120.348 119.950 -0.097 0.000 2.562 280 F HA 0.276 4.802 4.527 -0.001 0.000 0.319 280 F C -1.154 174.605 175.800 -0.069 0.000 1.154 280 F CA -0.708 57.245 58.000 -0.078 0.000 0.931 280 F CB 1.924 40.889 39.000 -0.059 0.000 1.198 280 F HN -0.334 nan 8.300 nan 0.000 0.444 281 T N 5.324 119.475 114.554 -0.671 0.000 2.847 281 T HA 0.255 4.605 4.350 -0.001 0.000 0.291 281 T C -1.128 173.095 174.700 -0.796 0.000 0.998 281 T CA -0.568 61.198 62.100 -0.557 0.000 0.967 281 T CB 1.313 70.006 68.868 -0.292 0.000 0.954 281 T HN 0.640 nan 8.240 nan 0.000 0.441 282 E N 3.018 122.799 120.200 -0.699 0.000 2.151 282 E HA 0.528 4.877 4.350 -0.001 0.000 0.275 282 E C -1.074 175.410 176.600 -0.194 0.000 0.936 282 E CA -0.659 55.446 56.400 -0.491 0.000 0.777 282 E CB 0.993 30.480 29.700 -0.355 0.000 1.108 282 E HN 0.302 nan 8.360 nan 0.000 0.401 283 V N 4.354 124.214 119.914 -0.090 0.000 2.370 283 V HA 0.143 4.263 4.120 -0.001 0.000 0.279 283 V C 1.075 177.199 176.094 0.049 0.000 1.029 283 V CA -0.181 62.127 62.300 0.013 0.000 0.870 283 V CB 1.297 33.190 31.823 0.117 0.000 0.984 283 V HN 0.938 nan 8.190 nan 0.000 0.451 284 T N -0.653 113.917 114.554 0.027 0.000 3.040 284 T HA 0.104 4.454 4.350 -0.001 0.000 0.250 284 T C 0.354 175.071 174.700 0.029 0.000 1.058 284 T CA -0.411 61.706 62.100 0.029 0.000 0.988 284 T CB -0.161 68.716 68.868 0.014 0.000 0.993 284 T HN 0.549 nan 8.240 nan 0.000 0.519 285 D N 1.851 122.269 120.400 0.031 0.000 2.525 285 D HA 0.353 4.993 4.640 -0.001 0.000 0.235 285 D C -0.349 175.967 176.300 0.026 0.000 1.137 285 D CA 0.301 54.314 54.000 0.020 0.000 0.868 285 D CB 1.379 42.186 40.800 0.013 0.000 1.180 285 D HN 0.205 nan 8.370 nan 0.000 0.465 286 V N 2.300 122.222 119.914 0.015 0.000 2.966 286 V HA 0.436 4.555 4.120 -0.001 0.000 0.288 286 V C -1.564 174.536 176.094 0.010 0.000 1.380 286 V CA -0.643 61.666 62.300 0.016 0.000 0.966 286 V CB 2.222 34.054 31.823 0.014 0.000 1.115 286 V HN 0.333 nan 8.190 nan 0.000 0.436 287 V N 6.917 126.837 119.914 0.011 0.000 2.925 287 V HA 0.706 4.825 4.120 -0.001 0.000 0.311 287 V C -1.215 174.884 176.094 0.007 0.000 1.104 287 V CA -0.794 61.511 62.300 0.008 0.000 0.954 287 V CB 2.110 33.937 31.823 0.007 0.000 1.022 287 V HN 1.068 nan 8.190 nan 0.000 0.427 288 L N 7.228 128.452 121.223 0.002 0.000 2.313 288 L HA 0.572 4.911 4.340 -0.001 0.000 0.282 288 L C -0.166 176.698 176.870 -0.010 0.000 1.092 288 L CA 0.368 55.202 54.840 -0.010 0.000 0.831 288 L CB 0.654 42.707 42.059 -0.010 0.000 1.159 288 L HN 0.640 nan 8.230 nan 0.000 0.442 289 I N 2.396 122.960 120.570 -0.011 0.000 2.412 289 I HA 0.829 4.999 4.170 -0.001 0.000 0.296 289 I C 0.035 176.119 176.117 -0.055 0.000 0.987 289 I CA -0.209 61.105 61.300 0.025 0.000 1.180 289 I CB 1.858 39.918 38.000 0.100 0.000 1.340 289 I HN 0.692 nan 8.210 nan 0.000 0.455 290 T N 1.468 116.001 114.554 -0.035 0.000 2.669 290 T HA 0.472 4.821 4.350 -0.001 0.000 0.283 290 T C 0.808 175.524 174.700 0.026 0.000 1.019 290 T CA -0.871 61.125 62.100 -0.173 0.000 1.039 290 T CB 1.558 70.225 68.868 -0.336 0.000 1.374 290 T HN 0.665 nan 8.240 nan 0.000 0.523 291 R N 0.192 120.681 120.500 -0.017 0.000 2.189 291 R HA -0.012 4.327 4.340 -0.001 0.000 0.223 291 R C 1.306 177.762 176.300 0.261 0.000 1.092 291 R CA 1.429 57.621 56.100 0.153 0.000 0.989 291 R CB -0.247 30.101 30.300 0.079 0.000 0.876 291 R HN 0.589 nan 8.270 nan 0.000 0.457 292 D N 0.182 120.658 120.400 0.127 0.000 2.194 292 D HA -0.092 4.548 4.640 -0.001 0.000 0.204 292 D C 0.857 177.195 176.300 0.064 0.000 0.964 292 D CA 1.040 55.091 54.000 0.084 0.000 0.846 292 D CB -0.011 40.818 40.800 0.048 0.000 0.962 292 D HN 0.344 nan 8.370 nan 0.000 0.490 293 N N 0.190 118.943 118.700 0.088 0.000 2.194 293 N HA -0.037 4.703 4.740 -0.001 0.000 0.231 293 N C 1.196 176.726 175.510 0.033 0.000 1.247 293 N CA -0.338 52.725 53.050 0.021 0.000 0.884 293 N CB -0.757 37.740 38.487 0.017 0.000 1.146 293 N HN 0.148 nan 8.380 nan 0.000 0.516 294 F N 1.324 121.263 119.950 -0.019 0.000 2.134 294 F HA 0.202 4.729 4.527 -0.001 0.000 0.299 294 F C 1.828 177.625 175.800 -0.004 0.000 1.097 294 F CA 0.837 58.831 58.000 -0.010 0.000 1.264 294 F CB -0.482 38.518 39.000 -0.000 0.000 1.001 294 F HN -0.119 nan 8.300 nan 0.000 0.479 295 K N 0.641 120.549 120.400 -0.819 0.000 2.057 295 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 295 K C 2.014 178.476 176.600 -0.230 0.000 1.049 295 K CA 2.029 57.978 56.287 -0.563 0.000 0.931 295 K CB -0.335 31.802 32.500 -0.606 0.000 0.714 295 K HN 0.482 nan 8.250 nan 0.000 0.440 296 E N 0.621 120.712 120.200 -0.182 0.000 2.051 296 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 296 E C 1.989 178.555 176.600 -0.056 0.000 0.991 296 E CA 0.950 57.292 56.400 -0.097 0.000 0.799 296 E CB -0.017 29.642 29.700 -0.069 0.000 0.748 296 E HN 0.241 nan 8.360 nan 0.000 0.449 297 E N 0.812 120.990 120.200 -0.036 0.000 2.110 297 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 297 E C 2.270 178.868 176.600 -0.003 0.000 0.988 297 E CA 0.781 57.177 56.400 -0.007 0.000 0.804 297 E CB -0.153 29.558 29.700 0.019 0.000 0.745 297 E HN 0.325 nan 8.360 nan 0.000 0.458 298 L N 0.460 121.686 121.223 0.005 0.000 2.156 298 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 298 L C 2.275 179.145 176.870 0.000 0.000 1.095 298 L CA 0.767 55.617 54.840 0.015 0.000 0.770 298 L CB -0.114 41.971 42.059 0.044 0.000 0.914 298 L HN -0.006 nan 8.230 nan 0.000 0.439 299 E N 0.223 120.411 120.200 -0.020 0.000 2.107 299 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 299 E C 2.092 178.685 176.600 -0.012 0.000 0.982 299 E CA 0.839 57.228 56.400 -0.017 0.000 0.809 299 E CB 0.083 29.762 29.700 -0.034 0.000 0.756 299 E HN 0.173 nan 8.360 nan 0.000 0.459 300 K N 0.140 120.530 120.400 -0.018 0.000 2.209 300 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 300 K C 1.580 178.171 176.600 -0.015 0.000 1.048 300 K CA 0.836 57.113 56.287 -0.016 0.000 0.940 300 K CB 0.073 32.562 32.500 -0.018 0.000 0.729 300 K HN -0.084 nan 8.250 nan 0.000 0.451 301 K N -0.631 119.759 120.400 -0.015 0.000 2.387 301 K HA -0.010 4.310 4.320 -0.001 0.000 0.198 301 K C 0.493 177.086 176.600 -0.013 0.000 1.022 301 K CA 0.540 56.809 56.287 -0.031 0.000 1.128 301 K CB 0.585 33.055 32.500 -0.049 0.000 0.853 301 K HN 0.320 nan 8.250 nan 0.000 0.523 302 G N 1.142 109.953 108.800 0.018 0.000 2.176 302 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 302 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 302 G C 0.325 175.294 174.900 0.115 0.000 0.979 302 G CA 0.210 45.355 45.100 0.075 0.000 0.641 302 G HN 0.298 nan 8.290 nan 0.000 0.530 303 L N 2.010 123.278 121.223 0.075 0.000 2.968 303 L HA 0.487 4.826 4.340 -0.001 0.000 0.235 303 L C 1.703 178.608 176.870 0.059 0.000 1.323 303 L CA -0.263 54.631 54.840 0.090 0.000 1.159 303 L CB -0.299 41.790 42.059 0.050 0.000 1.523 303 L HN 0.283 nan 8.230 nan 0.000 0.468 304 G N 0.335 109.160 108.800 0.043 0.000 2.341 304 G HA2 0.311 4.270 3.960 -0.001 0.000 0.231 304 G HA3 0.311 4.270 3.960 -0.001 0.000 0.231 304 G C 0.535 175.449 174.900 0.023 0.000 1.206 304 G CA 0.562 45.674 45.100 0.020 0.000 0.865 304 G HN 0.628 nan 8.290 nan 0.000 0.515 305 G N -0.901 107.907 108.800 0.013 0.000 2.640 305 G HA2 0.662 4.621 3.960 -0.001 0.000 0.686 305 G HA3 0.662 4.621 3.960 -0.001 0.000 0.686 305 G C -0.524 174.397 174.900 0.037 0.000 1.229 305 G CA 0.359 45.471 45.100 0.020 0.000 0.796 305 G HN 2.441 nan 8.290 nan 0.000 0.654 306 K N 0.000 120.429 120.400 0.048 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.361 56.287 0.124 0.000 0.838 306 K CB 0.000 nan 32.500 nan 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543