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 8abp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKLGFLVKQ PEEPWFQTEW KFADKAGKDL GFEVIKIAVP DGEKTLNAID DATA SEQUENCE SLAASGAKGF VICTPDPKLG SAIVAKARGY DMKVIAVDDQ FVNAKGKPMD DATA SEQUENCE TVPLVMLAAT 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 0.000 175.564 175.510 0.090 0.000 1.280 2 N CA 0.000 53.090 53.050 0.067 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 L N 3.016 124.322 121.223 0.138 0.000 2.540 3 L HA 0.398 4.738 4.340 -0.001 0.000 0.276 3 L C 0.021 176.995 176.870 0.174 0.000 1.212 3 L CA 0.378 55.310 54.840 0.154 0.000 0.893 3 L CB 0.069 42.262 42.059 0.224 0.000 1.138 3 L HN 0.555 nan 8.230 nan 0.000 0.491 4 K N 6.441 126.910 120.400 0.115 0.000 2.292 4 K HA 0.621 4.941 4.320 -0.001 0.000 0.257 4 K C -1.339 175.321 176.600 0.099 0.000 0.940 4 K CA -0.582 55.776 56.287 0.119 0.000 0.811 4 K CB 1.550 34.091 32.500 0.068 0.000 1.120 4 K HN 0.535 nan 8.250 nan 0.000 0.428 5 L N 1.274 122.581 121.223 0.140 0.000 2.381 5 L HA 0.528 4.868 4.340 -0.001 0.000 0.268 5 L C 0.426 177.407 176.870 0.185 0.000 0.997 5 L CA -1.073 53.826 54.840 0.100 0.000 0.818 5 L CB 2.121 44.146 42.059 -0.057 0.000 1.310 5 L HN 0.692 nan 8.230 nan 0.000 0.416 6 G N 0.594 109.525 108.800 0.219 0.000 2.476 6 G HA2 0.557 4.516 3.960 -0.001 0.000 0.286 6 G HA3 0.557 4.516 3.960 -0.001 0.000 0.286 6 G C -1.592 173.526 174.900 0.364 0.000 1.177 6 G CA -0.087 45.164 45.100 0.252 0.000 0.870 6 G HN 0.352 nan 8.290 nan 0.000 0.528 7 F N 1.407 121.519 119.950 0.270 0.000 2.716 7 F HA 0.464 4.991 4.527 -0.001 0.000 0.354 7 F C -1.159 174.951 175.800 0.515 0.000 1.168 7 F CA -1.005 57.238 58.000 0.404 0.000 1.045 7 F CB 1.515 40.788 39.000 0.455 0.000 1.311 7 F HN 0.166 nan 8.300 nan 0.000 0.477 8 L N 6.352 127.833 121.223 0.431 0.000 2.272 8 L HA 0.690 5.030 4.340 -0.001 0.000 0.289 8 L C -0.522 176.499 176.870 0.252 0.000 1.032 8 L CA -0.846 54.198 54.840 0.340 0.000 0.810 8 L CB 1.551 43.696 42.059 0.143 0.000 1.205 8 L HN 0.382 nan 8.230 nan 0.000 0.422 9 V N 1.040 121.051 119.914 0.162 0.000 2.735 9 V HA 0.538 4.657 4.120 -0.001 0.000 0.310 9 V C 0.765 176.655 176.094 -0.340 0.000 1.061 9 V CA -0.805 61.354 62.300 -0.235 0.000 0.913 9 V CB 1.678 33.204 31.823 -0.495 0.000 1.005 9 V HN 0.803 nan 8.190 nan 0.000 0.428 10 K N 2.335 122.428 120.400 -0.511 0.000 2.148 10 K HA 0.071 4.390 4.320 -0.001 0.000 0.204 10 K C 0.592 177.012 176.600 -0.301 0.000 1.050 10 K CA 1.191 57.291 56.287 -0.311 0.000 0.942 10 K CB 0.095 32.464 32.500 -0.219 0.000 0.724 10 K HN 0.767 nan 8.250 nan 0.000 0.446 11 Q N 1.098 120.601 119.800 -0.495 0.000 2.932 11 Q HA 0.189 4.529 4.340 -0.001 0.000 0.248 11 Q C -2.210 173.730 176.000 -0.101 0.000 0.982 11 Q CA -1.827 53.869 55.803 -0.177 0.000 0.730 11 Q CB 1.936 30.697 28.738 0.039 0.000 1.249 11 Q HN 0.103 nan 8.270 nan 0.000 0.476 12 P HA -0.213 nan 4.420 nan 0.000 0.225 12 P C 0.785 178.099 177.300 0.023 0.000 1.148 12 P CA 1.167 64.183 63.100 -0.140 0.000 0.779 12 P CB 0.451 32.145 31.700 -0.011 0.000 0.780 13 E N 0.614 120.850 120.200 0.060 0.000 2.358 13 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 13 E C 0.309 176.969 176.600 0.099 0.000 1.010 13 E CA 0.486 56.933 56.400 0.078 0.000 0.856 13 E CB -0.609 29.128 29.700 0.061 0.000 0.795 13 E HN 0.360 nan 8.360 nan 0.000 0.504 14 E N 1.833 122.128 120.200 0.158 0.000 2.289 14 E HA 0.108 4.457 4.350 -0.001 0.000 0.278 14 E C -1.902 174.785 176.600 0.146 0.000 1.032 14 E CA -2.023 54.484 56.400 0.179 0.000 0.854 14 E CB 1.296 31.168 29.700 0.286 0.000 1.046 14 E HN -0.065 nan 8.360 nan 0.000 0.409 15 P HA -0.226 nan 4.420 nan 0.000 0.217 15 P C 0.996 178.312 177.300 0.027 0.000 1.148 15 P CA 1.003 64.143 63.100 0.067 0.000 0.828 15 P CB 0.063 31.798 31.700 0.059 0.000 0.783 16 W N 0.015 121.226 121.300 -0.148 0.000 2.301 16 W HA -0.259 4.400 4.660 -0.001 0.000 0.325 16 W C 1.643 177.936 176.519 -0.376 0.000 1.250 16 W CA 1.634 58.786 57.345 -0.323 0.000 1.261 16 W CB -1.230 27.927 29.460 -0.506 0.000 1.157 16 W HN -0.037 nan 8.180 nan 0.000 0.473 17 F N 0.800 120.735 119.950 -0.025 0.000 2.206 17 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 17 F C 2.761 178.330 175.800 -0.384 0.000 1.090 17 F CA 1.714 59.572 58.000 -0.236 0.000 1.323 17 F CB -0.840 38.036 39.000 -0.207 0.000 1.028 17 F HN -0.061 nan 8.300 nan 0.000 0.492 18 Q N -0.268 119.496 119.800 -0.060 0.000 2.135 18 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 18 Q C 2.074 178.109 176.000 0.059 0.000 0.981 18 Q CA 2.084 57.921 55.803 0.057 0.000 0.856 18 Q CB -0.506 28.299 28.738 0.111 0.000 0.902 18 Q HN 0.337 nan 8.270 nan 0.000 0.425 19 T N 0.820 115.336 114.554 -0.063 0.000 2.777 19 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 19 T C 1.465 176.146 174.700 -0.031 0.000 1.040 19 T CA 1.123 63.198 62.100 -0.041 0.000 1.141 19 T CB -0.139 68.615 68.868 -0.189 0.000 0.868 19 T HN 0.314 nan 8.240 nan 0.000 0.444 20 E N -0.034 120.023 120.200 -0.237 0.000 2.070 20 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 20 E C 2.069 178.545 176.600 -0.206 0.000 1.004 20 E CA 1.118 57.396 56.400 -0.203 0.000 0.805 20 E CB -0.123 29.487 29.700 -0.150 0.000 0.744 20 E HN 0.507 nan 8.360 nan 0.000 0.451 21 W N 1.589 122.697 121.300 -0.319 0.000 2.335 21 W HA -0.164 4.496 4.660 -0.001 0.000 0.311 21 W C 2.343 178.742 176.519 -0.201 0.000 1.213 21 W CA 0.923 58.070 57.345 -0.330 0.000 1.274 21 W CB -0.770 28.610 29.460 -0.133 0.000 1.148 21 W HN 0.064 nan 8.180 nan 0.000 0.498 22 K N -0.782 119.698 120.400 0.134 0.000 2.057 22 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 22 K C 2.028 178.546 176.600 -0.138 0.000 1.049 22 K CA 1.620 57.894 56.287 -0.021 0.000 0.931 22 K CB -0.702 31.788 32.500 -0.018 0.000 0.714 22 K HN -0.004 nan 8.250 nan 0.000 0.440 23 F N 0.609 120.544 119.950 -0.026 0.000 2.367 23 F HA 0.096 4.623 4.527 -0.001 0.000 0.298 23 F C 2.318 178.138 175.800 0.032 0.000 1.094 23 F CA 0.737 58.770 58.000 0.055 0.000 1.409 23 F CB -0.229 38.822 39.000 0.086 0.000 1.064 23 F HN 0.123 nan 8.300 nan 0.000 0.528 24 A N -0.021 122.828 122.820 0.049 0.000 1.902 24 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 24 A C 2.003 179.565 177.584 -0.037 0.000 1.181 24 A CA 2.027 54.076 52.037 0.020 0.000 0.623 24 A CB -0.765 18.160 19.000 -0.125 0.000 0.818 24 A HN 0.213 nan 8.150 nan 0.000 0.443 25 D N -0.164 120.180 120.400 -0.093 0.000 2.123 25 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 25 D C 1.956 178.126 176.300 -0.216 0.000 0.992 25 D CA 1.376 55.279 54.000 -0.161 0.000 0.833 25 D CB -0.222 40.485 40.800 -0.155 0.000 0.954 25 D HN 0.508 nan 8.370 nan 0.000 0.455 26 K N 0.475 120.769 120.400 -0.178 0.000 2.057 26 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 26 K C 2.143 178.641 176.600 -0.169 0.000 1.049 26 K CA 1.109 57.319 56.287 -0.128 0.000 0.931 26 K CB -0.090 32.382 32.500 -0.046 0.000 0.714 26 K HN 0.024 nan 8.250 nan 0.000 0.440 27 A N 1.345 123.936 122.820 -0.381 0.000 1.933 27 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 27 A C 2.411 179.544 177.584 -0.753 0.000 1.175 27 A CA 1.944 53.541 52.037 -0.733 0.000 0.628 27 A CB -1.183 17.321 19.000 -0.827 0.000 0.814 27 A HN 0.436 nan 8.150 nan 0.000 0.444 28 G N -0.029 108.188 108.800 -0.972 0.000 2.421 28 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 28 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 28 G C 1.661 176.047 174.900 -0.856 0.000 1.171 28 G CA 1.231 45.356 45.100 -1.625 0.000 0.775 28 G HN 0.593 nan 8.290 nan 0.000 0.543 29 K N 0.518 120.624 120.400 -0.490 0.000 2.026 29 K HA -0.026 4.294 4.320 -0.001 0.000 0.208 29 K C 2.188 178.637 176.600 -0.251 0.000 1.048 29 K CA 1.437 57.547 56.287 -0.295 0.000 0.929 29 K CB -0.163 32.221 32.500 -0.193 0.000 0.713 29 K HN 0.106 nan 8.250 nan 0.000 0.439 30 D N 0.711 120.979 120.400 -0.220 0.000 2.117 30 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 30 D C 1.719 177.912 176.300 -0.179 0.000 0.987 30 D CA 1.181 55.108 54.000 -0.122 0.000 0.829 30 D CB -0.007 40.805 40.800 0.019 0.000 0.961 30 D HN 0.135 nan 8.370 nan 0.000 0.460 31 L N -1.116 119.903 121.223 -0.340 0.000 2.554 31 L HA 0.269 4.608 4.340 -0.001 0.000 0.225 31 L C 0.884 177.525 176.870 -0.382 0.000 1.104 31 L CA 0.245 54.850 54.840 -0.393 0.000 0.866 31 L CB 0.301 42.037 42.059 -0.539 0.000 1.047 31 L HN 0.087 nan 8.230 nan 0.000 0.468 32 G N 1.215 109.809 108.800 -0.344 0.000 2.520 32 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.264 32 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.264 32 G C -0.378 174.503 174.900 -0.032 0.000 1.140 32 G CA -0.035 44.966 45.100 -0.165 0.000 1.012 32 G HN 0.265 nan 8.290 nan 0.000 0.511 33 F N -1.965 117.916 119.950 -0.116 0.000 2.645 33 F HA 0.864 5.390 4.527 -0.001 0.000 0.310 33 F C -0.514 175.267 175.800 -0.031 0.000 1.102 33 F CA -2.021 55.965 58.000 -0.023 0.000 0.952 33 F CB 1.388 40.419 39.000 0.052 0.000 1.326 33 F HN 0.152 nan 8.300 nan 0.000 0.456 34 E N 1.418 121.755 120.200 0.227 0.000 2.175 34 E HA 0.588 4.937 4.350 -0.001 0.000 0.278 34 E C -1.532 175.211 176.600 0.238 0.000 0.969 34 E CA -0.937 55.532 56.400 0.116 0.000 0.796 34 E CB 1.940 31.682 29.700 0.070 0.000 1.104 34 E HN 0.628 nan 8.360 nan 0.000 0.395 35 V N 6.367 126.364 119.914 0.138 0.000 2.350 35 V HA 0.273 4.393 4.120 -0.001 0.000 0.276 35 V C 0.163 176.285 176.094 0.046 0.000 1.028 35 V CA -0.536 61.869 62.300 0.175 0.000 0.860 35 V CB 0.931 32.848 31.823 0.157 0.000 0.990 35 V HN 0.623 nan 8.190 nan 0.000 0.453 36 I N 5.299 125.912 120.570 0.073 0.000 2.301 36 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 36 I C 0.414 176.516 176.117 -0.026 0.000 1.046 36 I CA -0.245 61.053 61.300 -0.003 0.000 1.282 36 I CB 0.559 38.569 38.000 0.016 0.000 1.409 36 I HN 0.509 nan 8.210 nan 0.000 0.484 37 K N 7.833 128.096 120.400 -0.228 0.000 2.267 37 K HA 0.569 4.889 4.320 -0.001 0.000 0.282 37 K C -0.708 175.768 176.600 -0.206 0.000 1.078 37 K CA -0.166 55.820 56.287 -0.501 0.000 0.903 37 K CB 1.013 32.704 32.500 -1.350 0.000 1.111 37 K HN 0.518 nan 8.250 nan 0.000 0.475 38 I N 2.106 122.797 120.570 0.202 0.000 2.509 38 I HA 0.311 4.481 4.170 -0.001 0.000 0.293 38 I C -0.137 176.240 176.117 0.433 0.000 1.020 38 I CA -1.071 60.370 61.300 0.234 0.000 1.088 38 I CB 2.037 40.100 38.000 0.105 0.000 1.267 38 I HN 0.541 nan 8.210 nan 0.000 0.430 39 A N 5.707 128.727 122.820 0.333 0.000 2.362 39 A HA 0.553 4.872 4.320 -0.001 0.000 0.276 39 A C 0.012 177.657 177.584 0.102 0.000 1.153 39 A CA -0.353 51.824 52.037 0.233 0.000 0.813 39 A CB 0.380 19.502 19.000 0.204 0.000 1.081 39 A HN 0.663 nan 8.150 nan 0.000 0.507 40 V N 1.602 121.540 119.914 0.040 0.000 2.320 40 V HA 0.375 4.494 4.120 -0.001 0.000 0.257 40 V C -2.197 173.883 176.094 -0.023 0.000 0.996 40 V CA -1.226 61.077 62.300 0.005 0.000 0.928 40 V CB 0.809 32.633 31.823 0.001 0.000 1.169 40 V HN 0.654 nan 8.190 nan 0.000 0.475 41 P HA 0.076 nan 4.420 nan 0.000 0.229 41 P C -0.037 177.253 177.300 -0.016 0.000 1.160 41 P CA 1.104 64.190 63.100 -0.023 0.000 0.777 41 P CB 0.247 31.942 31.700 -0.009 0.000 0.814 42 D N -3.193 117.200 120.400 -0.013 0.000 2.610 42 D HA 0.337 4.976 4.640 -0.001 0.000 0.271 42 D C 1.330 177.620 176.300 -0.017 0.000 1.174 42 D CA -0.866 53.127 54.000 -0.012 0.000 0.949 42 D CB -0.193 40.603 40.800 -0.007 0.000 1.430 42 D HN -0.181 nan 8.370 nan 0.000 0.467 43 G N -0.732 108.057 108.800 -0.019 0.000 2.408 43 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 43 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 43 G C 1.055 175.941 174.900 -0.023 0.000 1.150 43 G CA 0.776 45.860 45.100 -0.026 0.000 0.776 43 G HN 0.617 nan 8.290 nan 0.000 0.542 44 E N 0.510 120.700 120.200 -0.016 0.000 2.031 44 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 44 E C 2.419 179.010 176.600 -0.014 0.000 0.994 44 E CA 1.037 57.430 56.400 -0.013 0.000 0.800 44 E CB -0.077 29.618 29.700 -0.008 0.000 0.752 44 E HN 0.365 nan 8.360 nan 0.000 0.447 45 K N -0.282 120.110 120.400 -0.013 0.000 2.097 45 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 45 K C 2.213 178.798 176.600 -0.024 0.000 1.049 45 K CA 1.618 57.897 56.287 -0.013 0.000 0.933 45 K CB -0.135 32.362 32.500 -0.004 0.000 0.717 45 K HN 0.106 nan 8.250 nan 0.000 0.442 46 T N 2.068 116.605 114.554 -0.029 0.000 2.652 46 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 46 T C 1.850 176.514 174.700 -0.060 0.000 1.039 46 T CA 1.228 63.301 62.100 -0.045 0.000 1.153 46 T CB -0.248 68.597 68.868 -0.039 0.000 0.863 46 T HN 0.115 nan 8.240 nan 0.000 0.428 47 L N 0.997 122.198 121.223 -0.037 0.000 2.056 47 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 47 L C 2.582 179.443 176.870 -0.014 0.000 1.078 47 L CA 0.982 55.810 54.840 -0.021 0.000 0.749 47 L CB -0.689 41.363 42.059 -0.012 0.000 0.901 47 L HN 0.219 nan 8.230 nan 0.000 0.433 48 N N 0.588 119.277 118.700 -0.018 0.000 2.120 48 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 48 N C 1.898 177.385 175.510 -0.039 0.000 1.024 48 N CA 1.553 54.594 53.050 -0.015 0.000 0.852 48 N CB -0.354 38.125 38.487 -0.013 0.000 1.003 48 N HN 0.302 nan 8.380 nan 0.000 0.424 49 A N 1.190 123.973 122.820 -0.062 0.000 1.933 49 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 49 A C 2.300 179.788 177.584 -0.159 0.000 1.175 49 A CA 0.937 52.916 52.037 -0.097 0.000 0.628 49 A CB -0.681 18.261 19.000 -0.097 0.000 0.814 49 A HN 0.239 nan 8.150 nan 0.000 0.444 50 I N -0.156 120.305 120.570 -0.181 0.000 2.226 50 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 50 I C 1.871 177.917 176.117 -0.118 0.000 1.100 50 I CA 1.389 62.565 61.300 -0.207 0.000 1.374 50 I CB -0.526 37.404 38.000 -0.117 0.000 1.057 50 I HN 0.223 nan 8.210 nan 0.000 0.413 51 D N 0.359 120.746 120.400 -0.023 0.000 2.104 51 D HA -0.199 4.440 4.640 -0.001 0.000 0.194 51 D C 2.319 178.516 176.300 -0.173 0.000 0.994 51 D CA 1.670 55.642 54.000 -0.046 0.000 0.830 51 D CB -0.267 40.562 40.800 0.048 0.000 0.959 51 D HN 0.178 nan 8.370 nan 0.000 0.452 52 S N -0.318 115.310 115.700 -0.120 0.000 2.368 52 S HA -0.094 4.376 4.470 -0.001 0.000 0.225 52 S C 2.154 176.670 174.600 -0.141 0.000 1.030 52 S CA 0.618 58.752 58.200 -0.111 0.000 0.999 52 S CB -0.283 62.871 63.200 -0.077 0.000 0.844 52 S HN 0.187 nan 8.310 nan 0.000 0.459 53 L N 0.968 122.091 121.223 -0.168 0.000 2.046 53 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 53 L C 2.956 179.709 176.870 -0.194 0.000 1.077 53 L CA 1.265 56.016 54.840 -0.149 0.000 0.747 53 L CB -0.750 41.222 42.059 -0.144 0.000 0.896 53 L HN 0.430 nan 8.230 nan 0.000 0.432 54 A N 0.026 122.629 122.820 -0.362 0.000 1.908 54 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 54 A C 2.520 179.925 177.584 -0.298 0.000 1.181 54 A CA 1.892 53.614 52.037 -0.525 0.000 0.627 54 A CB -0.760 17.409 19.000 -1.386 0.000 0.818 54 A HN 0.425 nan 8.150 nan 0.000 0.445 55 A N -0.716 121.964 122.820 -0.234 0.000 1.933 55 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 55 A C 2.312 179.841 177.584 -0.093 0.000 1.175 55 A CA 1.976 53.934 52.037 -0.131 0.000 0.628 55 A CB -0.725 18.215 19.000 -0.100 0.000 0.814 55 A HN 0.456 nan 8.150 nan 0.000 0.444 56 S N -1.572 114.074 115.700 -0.091 0.000 2.561 56 S HA 0.307 4.776 4.470 -0.001 0.000 0.225 56 S C 1.403 175.976 174.600 -0.046 0.000 0.977 56 S CA 0.882 59.048 58.200 -0.057 0.000 0.926 56 S CB -0.121 63.050 63.200 -0.048 0.000 0.769 56 S HN 1.673 nan 8.310 nan 0.000 0.533 57 G N 1.372 110.134 108.800 -0.063 0.000 2.137 57 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.237 57 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.237 57 G C 0.130 175.015 174.900 -0.025 0.000 1.002 57 G CA -0.074 45.000 45.100 -0.044 0.000 0.702 57 G HN 0.840 nan 8.290 nan 0.000 0.515 58 A N -0.338 122.467 122.820 -0.025 0.000 2.498 58 A HA 0.599 4.918 4.320 -0.001 0.000 0.239 58 A C 1.370 178.960 177.584 0.010 0.000 1.068 58 A CA 0.736 52.779 52.037 0.011 0.000 0.766 58 A CB 0.411 19.431 19.000 0.033 0.000 1.003 58 A HN 0.227 nan 8.150 nan 0.000 0.497 59 K N 1.141 121.542 120.400 0.002 0.000 2.393 59 K HA 0.253 4.572 4.320 -0.001 0.000 0.193 59 K C 0.756 177.317 176.600 -0.065 0.000 1.026 59 K CA 0.971 57.235 56.287 -0.038 0.000 1.064 59 K CB 0.186 32.641 32.500 -0.075 0.000 0.833 59 K HN 1.025 nan 8.250 nan 0.000 0.521 60 G N 0.916 109.719 108.800 0.005 0.000 2.322 60 G HA2 0.441 4.400 3.960 -0.001 0.000 0.295 60 G HA3 0.441 4.400 3.960 -0.001 0.000 0.295 60 G C -1.863 173.121 174.900 0.140 0.000 1.369 60 G CA -0.991 44.082 45.100 -0.046 0.000 0.821 60 G HN 0.052 nan 8.290 nan 0.000 0.536 61 F N -1.813 118.114 119.950 -0.037 0.000 2.678 61 F HA 0.763 5.290 4.527 -0.001 0.000 0.308 61 F C -0.919 174.851 175.800 -0.051 0.000 1.118 61 F CA -1.474 56.515 58.000 -0.018 0.000 0.959 61 F CB 1.217 40.226 39.000 0.016 0.000 1.305 61 F HN 0.464 nan 8.300 nan 0.000 0.443 62 V N 3.375 123.290 119.914 0.002 0.000 2.539 62 V HA 0.584 4.704 4.120 -0.001 0.000 0.292 62 V C -0.286 175.743 176.094 -0.110 0.000 1.045 62 V CA -0.625 61.520 62.300 -0.258 0.000 0.945 62 V CB 1.534 32.909 31.823 -0.747 0.000 0.993 62 V HN 0.842 nan 8.190 nan 0.000 0.464 63 I N 3.943 124.518 120.570 0.009 0.000 2.656 63 I HA 0.483 4.653 4.170 -0.001 0.000 0.292 63 I C -1.049 175.170 176.117 0.170 0.000 1.144 63 I CA -0.358 61.045 61.300 0.173 0.000 1.038 63 I CB 1.689 39.965 38.000 0.461 0.000 1.244 63 I HN 0.754 nan 8.210 nan 0.000 0.420 64 C N 6.704 126.097 119.300 0.154 0.000 2.206 64 C HA 0.476 4.935 4.460 -0.001 0.000 0.324 64 C C 0.643 175.701 174.990 0.113 0.000 1.120 64 C CA -0.176 58.955 59.018 0.190 0.000 1.546 64 C CB -0.347 27.543 27.740 0.250 0.000 2.023 64 C HN 0.859 nan 8.230 nan 0.000 0.448 65 T N 7.038 121.713 114.554 0.202 0.000 2.932 65 T HA 0.188 4.538 4.350 -0.001 0.000 0.312 65 T C -0.928 173.801 174.700 0.049 0.000 1.071 65 T CA -0.668 61.498 62.100 0.111 0.000 1.128 65 T CB 1.027 69.952 68.868 0.094 0.000 0.984 65 T HN 0.702 nan 8.240 nan 0.000 0.549 66 P HA 0.152 nan 4.420 nan 0.000 0.231 66 P C -0.159 177.145 177.300 0.007 0.000 1.168 66 P CA 0.679 63.775 63.100 -0.007 0.000 0.779 66 P CB 0.280 31.968 31.700 -0.021 0.000 0.844 67 D N -0.854 119.547 120.400 0.001 0.000 2.616 67 D HA 0.214 4.853 4.640 -0.001 0.000 0.238 67 D C -2.239 174.055 176.300 -0.011 0.000 1.354 67 D CA -2.244 51.754 54.000 -0.003 0.000 0.970 67 D CB 1.568 42.356 40.800 -0.020 0.000 1.369 67 D HN -0.279 nan 8.370 nan 0.000 0.585 68 P HA -0.106 nan 4.420 nan 0.000 0.217 68 P C 0.800 178.088 177.300 -0.019 0.000 1.148 68 P CA 1.067 64.198 63.100 0.051 0.000 0.828 68 P CB 0.306 32.061 31.700 0.092 0.000 0.783 69 K N -0.824 119.561 120.400 -0.025 0.000 2.504 69 K HA 0.051 4.370 4.320 -0.001 0.000 0.195 69 K C 1.570 178.120 176.600 -0.084 0.000 1.036 69 K CA 0.387 56.652 56.287 -0.037 0.000 0.984 69 K CB -0.400 32.090 32.500 -0.017 0.000 0.788 69 K HN 0.233 nan 8.250 nan 0.000 0.488 70 L N -0.178 120.962 121.223 -0.138 0.000 2.552 70 L HA -0.016 4.323 4.340 -0.001 0.000 0.227 70 L C 2.172 178.854 176.870 -0.314 0.000 1.146 70 L CA 0.115 54.846 54.840 -0.182 0.000 0.858 70 L CB -0.465 41.492 42.059 -0.171 0.000 0.969 70 L HN 0.291 nan 8.230 nan 0.000 0.451 71 G N -0.010 108.529 108.800 -0.435 0.000 2.599 71 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.219 71 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.219 71 G C 1.695 176.454 174.900 -0.235 0.000 1.193 71 G CA 1.247 45.966 45.100 -0.635 0.000 0.778 71 G HN 0.373 nan 8.290 nan 0.000 0.589 72 S N 1.031 116.677 115.700 -0.089 0.000 2.365 72 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 72 S C 2.807 177.390 174.600 -0.027 0.000 1.039 72 S CA 1.613 59.802 58.200 -0.019 0.000 1.033 72 S CB -0.570 62.623 63.200 -0.011 0.000 0.887 72 S HN 0.692 nan 8.310 nan 0.000 0.447 73 A N 1.146 123.930 122.820 -0.059 0.000 1.902 73 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 73 A C 2.096 179.668 177.584 -0.021 0.000 1.181 73 A CA 1.318 53.330 52.037 -0.042 0.000 0.623 73 A CB -0.723 18.247 19.000 -0.050 0.000 0.818 73 A HN 0.493 nan 8.150 nan 0.000 0.443 74 I N -0.576 119.960 120.570 -0.057 0.000 2.179 74 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 74 I C 2.361 178.570 176.117 0.153 0.000 1.088 74 I CA 1.102 62.432 61.300 0.050 0.000 1.357 74 I CB -0.354 37.624 38.000 -0.036 0.000 1.051 74 I HN 0.153 nan 8.210 nan 0.000 0.409 75 V N 1.045 121.036 119.914 0.127 0.000 2.295 75 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 75 V C 2.750 178.889 176.094 0.075 0.000 1.049 75 V CA 2.090 64.474 62.300 0.141 0.000 1.024 75 V CB -1.087 30.826 31.823 0.151 0.000 0.648 75 V HN 0.509 nan 8.190 nan 0.000 0.447 76 A N -0.669 122.174 122.820 0.038 0.000 1.883 76 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 76 A C 2.357 179.924 177.584 -0.029 0.000 1.186 76 A CA 2.261 54.296 52.037 -0.002 0.000 0.624 76 A CB -0.531 18.459 19.000 -0.017 0.000 0.822 76 A HN 0.488 nan 8.150 nan 0.000 0.444 77 K N -0.727 119.668 120.400 -0.009 0.000 2.026 77 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 77 K C 2.379 178.982 176.600 0.004 0.000 1.048 77 K CA 1.138 57.395 56.287 -0.051 0.000 0.929 77 K CB -0.343 32.185 32.500 0.046 0.000 0.713 77 K HN 0.441 nan 8.250 nan 0.000 0.439 78 A N 1.554 124.477 122.820 0.171 0.000 1.865 78 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 78 A C 2.091 179.731 177.584 0.093 0.000 1.191 78 A CA 1.557 53.737 52.037 0.239 0.000 0.623 78 A CB -0.524 18.600 19.000 0.205 0.000 0.826 78 A HN 0.278 nan 8.150 nan 0.000 0.444 79 R N -1.041 119.472 120.500 0.022 0.000 2.096 79 R HA -0.156 4.184 4.340 -0.001 0.000 0.240 79 R C 2.373 178.647 176.300 -0.044 0.000 1.139 79 R CA 1.309 57.400 56.100 -0.016 0.000 0.952 79 R CB -0.801 29.488 30.300 -0.018 0.000 0.854 79 R HN 0.561 nan 8.270 nan 0.000 0.436 80 G N -0.458 108.271 108.800 -0.119 0.000 2.450 80 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 80 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 80 G C 0.880 175.664 174.900 -0.194 0.000 1.130 80 G CA 0.763 45.725 45.100 -0.230 0.000 0.760 80 G HN 0.428 nan 8.290 nan 0.000 0.557 81 Y N 0.213 120.522 120.300 0.014 0.000 2.524 81 Y HA 0.175 4.724 4.550 -0.001 0.000 0.266 81 Y C 0.549 176.443 175.900 -0.010 0.000 1.180 81 Y CA -0.476 57.630 58.100 0.010 0.000 1.244 81 Y CB 0.583 39.062 38.460 0.032 0.000 1.125 81 Y HN 0.083 nan 8.280 nan 0.000 0.524 82 D N 0.628 121.083 120.400 0.092 0.000 2.772 82 D HA -0.215 4.425 4.640 -0.001 0.000 0.233 82 D C -0.243 176.043 176.300 -0.024 0.000 1.143 82 D CA 0.966 54.972 54.000 0.010 0.000 0.700 82 D CB -1.215 39.585 40.800 -0.001 0.000 1.076 82 D HN 0.416 nan 8.370 nan 0.000 0.430 83 M N 0.111 119.716 119.600 0.009 0.000 2.363 83 M HA 0.213 4.693 4.480 -0.001 0.000 0.343 83 M C 0.695 176.852 176.300 -0.238 0.000 1.165 83 M CA -0.497 54.772 55.300 -0.051 0.000 1.046 83 M CB 1.752 34.435 32.600 0.138 0.000 1.648 83 M HN -0.338 nan 8.290 nan 0.000 0.452 84 K N 2.224 122.369 120.400 -0.425 0.000 2.174 84 K HA 0.609 4.928 4.320 -0.001 0.000 0.275 84 K C -1.016 175.225 176.600 -0.598 0.000 1.015 84 K CA -0.438 55.421 56.287 -0.714 0.000 0.933 84 K CB 1.588 33.352 32.500 -1.227 0.000 1.025 84 K HN 0.437 nan 8.250 nan 0.000 0.463 85 V N 3.967 123.583 119.914 -0.496 0.000 2.656 85 V HA 0.503 4.622 4.120 -0.001 0.000 0.307 85 V C -0.067 175.957 176.094 -0.117 0.000 1.051 85 V CA -0.871 61.130 62.300 -0.498 0.000 0.893 85 V CB 1.883 33.424 31.823 -0.470 0.000 0.999 85 V HN 0.589 nan 8.190 nan 0.000 0.426 86 I N 3.189 123.662 120.570 -0.162 0.000 2.465 86 I HA 0.711 4.881 4.170 -0.001 0.000 0.291 86 I C 0.271 176.286 176.117 -0.170 0.000 1.014 86 I CA -0.686 60.560 61.300 -0.090 0.000 1.093 86 I CB 2.070 40.063 38.000 -0.011 0.000 1.267 86 I HN 0.717 nan 8.210 nan 0.000 0.431 87 A N 5.910 128.579 122.820 -0.252 0.000 2.310 87 A HA 0.683 5.002 4.320 -0.001 0.000 0.299 87 A C -0.763 176.776 177.584 -0.075 0.000 1.147 87 A CA -0.415 51.482 52.037 -0.232 0.000 0.818 87 A CB 1.424 20.112 19.000 -0.521 0.000 1.096 87 A HN 0.492 nan 8.150 nan 0.000 0.495 88 V N 2.541 122.478 119.914 0.038 0.000 2.680 88 V HA 0.496 4.616 4.120 -0.001 0.000 0.309 88 V C 0.220 176.470 176.094 0.259 0.000 1.052 88 V CA 0.256 62.635 62.300 0.132 0.000 0.908 88 V CB 1.314 33.257 31.823 0.201 0.000 1.001 88 V HN 1.139 nan 8.190 nan 0.000 0.431 89 D N 2.857 123.424 120.400 0.278 0.000 3.821 89 D HA -0.167 4.472 4.640 -0.001 0.000 0.204 89 D C -0.013 176.426 176.300 0.231 0.000 1.303 89 D CA 2.221 56.421 54.000 0.334 0.000 2.340 89 D CB -0.602 40.495 40.800 0.496 0.000 1.233 89 D HN 0.709 nan 8.370 nan 0.000 0.420 90 D N 1.874 122.417 120.400 0.238 0.000 2.349 90 D HA 0.311 4.950 4.640 -0.001 0.000 0.232 90 D C 0.021 176.451 176.300 0.217 0.000 1.071 90 D CA -0.178 53.948 54.000 0.209 0.000 0.832 90 D CB 1.329 42.259 40.800 0.217 0.000 1.086 90 D HN 0.177 nan 8.370 nan 0.000 0.504 91 Q N 2.139 122.048 119.800 0.180 0.000 2.332 91 Q HA 0.162 4.502 4.340 -0.001 0.000 0.263 91 Q C -0.473 175.710 176.000 0.306 0.000 0.979 91 Q CA -0.448 55.456 55.803 0.169 0.000 0.885 91 Q CB 0.512 29.322 28.738 0.119 0.000 1.218 91 Q HN 0.205 nan 8.270 nan 0.000 0.405 92 F N 2.934 122.922 119.950 0.063 0.000 2.518 92 F HA 0.209 4.735 4.527 -0.001 0.000 0.359 92 F C 0.532 176.354 175.800 0.037 0.000 1.118 92 F CA -0.688 57.343 58.000 0.052 0.000 1.287 92 F CB 0.401 39.432 39.000 0.052 0.000 1.132 92 F HN 0.372 nan 8.300 nan 0.000 0.587 93 V N 0.827 120.860 119.914 0.198 0.000 3.040 93 V HA 0.644 4.763 4.120 -0.001 0.000 0.312 93 V C -0.434 175.702 176.094 0.072 0.000 1.115 93 V CA -1.237 61.129 62.300 0.110 0.000 0.998 93 V CB 1.794 33.661 31.823 0.073 0.000 1.042 93 V HN 0.739 nan 8.190 nan 0.000 0.433 94 N N 2.558 121.291 118.700 0.054 0.000 2.374 94 N HA 0.472 5.212 4.740 -0.001 0.000 0.284 94 N C 1.141 176.662 175.510 0.019 0.000 1.280 94 N CA 0.143 53.213 53.050 0.034 0.000 0.963 94 N CB 0.443 38.949 38.487 0.032 0.000 1.141 94 N HN 1.039 nan 8.380 nan 0.000 0.565 95 A N -0.522 122.305 122.820 0.011 0.000 1.972 95 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 95 A C 1.756 179.345 177.584 0.008 0.000 1.169 95 A CA 1.324 53.365 52.037 0.006 0.000 0.635 95 A CB -0.691 18.310 19.000 0.003 0.000 0.810 95 A HN 0.741 nan 8.150 nan 0.000 0.446 96 K N -1.641 118.766 120.400 0.010 0.000 2.432 96 K HA 0.201 4.521 4.320 -0.001 0.000 0.196 96 K C 1.137 177.744 176.600 0.013 0.000 1.038 96 K CA 0.521 56.814 56.287 0.010 0.000 0.986 96 K CB -0.045 32.460 32.500 0.009 0.000 0.782 96 K HN 0.664 nan 8.250 nan 0.000 0.485 97 G N 1.480 110.291 108.800 0.017 0.000 2.176 97 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.232 97 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.232 97 G C -0.344 174.570 174.900 0.023 0.000 0.986 97 G CA -0.299 44.814 45.100 0.021 0.000 0.643 97 G HN 0.062 nan 8.290 nan 0.000 0.522 98 K N 0.815 121.228 120.400 0.021 0.000 2.174 98 K HA 0.475 4.794 4.320 -0.001 0.000 0.275 98 K C -2.615 174.003 176.600 0.029 0.000 1.015 98 K CA -2.364 53.933 56.287 0.017 0.000 0.933 98 K CB 0.738 33.245 32.500 0.010 0.000 1.025 98 K HN 0.032 nan 8.250 nan 0.000 0.463 99 P HA 0.029 nan 4.420 nan 0.000 0.262 99 P C -0.365 176.961 177.300 0.043 0.000 1.182 99 P CA 0.536 63.655 63.100 0.032 0.000 0.761 99 P CB 0.307 32.000 31.700 -0.012 0.000 0.795 100 M N 3.185 122.835 119.600 0.085 0.000 2.664 100 M HA 0.073 4.552 4.480 -0.001 0.000 0.332 100 M C 0.473 176.800 176.300 0.044 0.000 1.354 100 M CA 0.064 55.417 55.300 0.089 0.000 1.399 100 M CB 0.168 32.870 32.600 0.171 0.000 1.224 100 M HN 0.256 nan 8.290 nan 0.000 0.479 101 D N 0.758 121.165 120.400 0.012 0.000 2.384 101 D HA -0.100 4.539 4.640 -0.001 0.000 0.222 101 D C 1.984 178.280 176.300 -0.007 0.000 0.976 101 D CA 1.263 55.254 54.000 -0.015 0.000 0.915 101 D CB 0.058 40.836 40.800 -0.035 0.000 0.896 101 D HN 0.592 nan 8.370 nan 0.000 0.523 102 T N -2.525 112.037 114.554 0.013 0.000 3.043 102 T HA 0.037 4.386 4.350 -0.001 0.000 0.263 102 T C 1.042 175.751 174.700 0.014 0.000 1.094 102 T CA -0.078 62.033 62.100 0.018 0.000 1.127 102 T CB -0.001 68.893 68.868 0.043 0.000 0.905 102 T HN -0.173 nan 8.240 nan 0.000 0.490 103 V N 4.002 123.909 119.914 -0.011 0.000 2.488 103 V HA 0.333 4.452 4.120 -0.001 0.000 0.277 103 V C -2.259 173.770 176.094 -0.109 0.000 1.046 103 V CA -2.198 60.062 62.300 -0.067 0.000 0.986 103 V CB 0.689 32.373 31.823 -0.230 0.000 0.989 103 V HN 0.249 nan 8.190 nan 0.000 0.475 104 P HA 0.224 nan 4.420 nan 0.000 0.266 104 P C -0.826 176.400 177.300 -0.124 0.000 1.195 104 P CA -0.096 62.929 63.100 -0.125 0.000 0.768 104 P CB 0.552 32.133 31.700 -0.199 0.000 0.838 105 L N 4.434 125.616 121.223 -0.068 0.000 2.408 105 L HA 0.686 5.026 4.340 -0.001 0.000 0.268 105 L C -1.356 175.447 176.870 -0.113 0.000 0.986 105 L CA -0.889 53.916 54.840 -0.058 0.000 0.820 105 L CB 2.337 44.430 42.059 0.057 0.000 1.303 105 L HN 0.202 nan 8.230 nan 0.000 0.411 106 V N 6.456 126.291 119.914 -0.131 0.000 2.487 106 V HA 0.851 4.970 4.120 -0.001 0.000 0.298 106 V C -0.662 175.273 176.094 -0.266 0.000 1.028 106 V CA -0.234 61.917 62.300 -0.248 0.000 0.860 106 V CB 1.564 33.248 31.823 -0.231 0.000 0.991 106 V HN 1.080 nan 8.190 nan 0.000 0.427 107 M N 5.930 125.337 119.600 -0.323 0.000 2.755 107 M HA 0.795 5.274 4.480 -0.001 0.000 0.273 107 M C -1.616 174.651 176.300 -0.056 0.000 1.278 107 M CA -1.020 54.199 55.300 -0.134 0.000 0.819 107 M CB 2.036 34.673 32.600 0.062 0.000 1.694 107 M HN 0.682 nan 8.290 nan 0.000 0.460 108 L N 0.437 121.776 121.223 0.194 0.000 2.454 108 L HA 0.885 5.224 4.340 -0.001 0.000 0.256 108 L C 0.154 177.084 176.870 0.099 0.000 1.136 108 L CA -0.613 54.339 54.840 0.188 0.000 0.804 108 L CB 0.013 42.209 42.059 0.229 0.000 1.181 108 L HN 0.819 nan 8.230 nan 0.000 0.469 109 A N 0.653 123.520 122.820 0.078 0.000 2.981 109 A HA 0.547 4.867 4.320 -0.001 0.000 0.280 109 A C 1.503 179.125 177.584 0.063 0.000 1.797 109 A CA 0.191 52.274 52.037 0.075 0.000 1.456 109 A CB -1.230 17.803 19.000 0.055 0.000 1.057 109 A HN 1.128 nan 8.150 nan 0.000 0.602 110 A N 2.110 124.972 122.820 0.071 0.000 1.865 110 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 110 A C 2.280 179.879 177.584 0.025 0.000 1.191 110 A CA 2.555 54.616 52.037 0.040 0.000 0.623 110 A CB -1.072 17.957 19.000 0.048 0.000 0.826 110 A HN 0.563 nan 8.150 nan 0.000 0.444 111 T N 0.029 114.603 114.554 0.033 0.000 2.684 111 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 111 T C 1.998 176.706 174.700 0.013 0.000 1.036 111 T CA 1.654 63.766 62.100 0.019 0.000 1.148 111 T CB -0.195 68.686 68.868 0.021 0.000 0.863 111 T HN 0.297 nan 8.240 nan 0.000 0.436 112 K N 1.081 121.494 120.400 0.021 0.000 2.057 112 K HA 0.116 4.435 4.320 -0.001 0.000 0.207 112 K C 2.146 178.750 176.600 0.007 0.000 1.049 112 K CA 1.008 57.304 56.287 0.015 0.000 0.931 112 K CB -0.767 31.747 32.500 0.022 0.000 0.714 112 K HN 0.419 nan 8.250 nan 0.000 0.440 113 I N -0.092 120.482 120.570 0.008 0.000 2.353 113 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 113 I C 2.261 178.370 176.117 -0.013 0.000 1.119 113 I CA 1.128 62.426 61.300 -0.003 0.000 1.417 113 I CB -0.539 37.457 38.000 -0.006 0.000 1.078 113 I HN 0.178 nan 8.210 nan 0.000 0.421 114 G N 0.575 109.367 108.800 -0.013 0.000 2.421 114 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 114 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 114 G C 1.495 176.383 174.900 -0.019 0.000 1.171 114 G CA 0.503 45.592 45.100 -0.019 0.000 0.775 114 G HN 0.381 nan 8.290 nan 0.000 0.543 115 E N -0.109 120.083 120.200 -0.014 0.000 2.085 115 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 115 E C 2.575 179.165 176.600 -0.016 0.000 0.994 115 E CA 1.046 57.436 56.400 -0.017 0.000 0.801 115 E CB -0.068 29.624 29.700 -0.013 0.000 0.743 115 E HN 0.249 nan 8.360 nan 0.000 0.453 116 R N 1.451 121.944 120.500 -0.011 0.000 2.081 116 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 116 R C 2.170 178.463 176.300 -0.011 0.000 1.131 116 R CA 1.877 57.972 56.100 -0.008 0.000 0.960 116 R CB -0.453 29.844 30.300 -0.005 0.000 0.856 116 R HN 0.182 nan 8.270 nan 0.000 0.436 117 Q N -0.817 118.971 119.800 -0.020 0.000 2.077 117 Q HA -0.143 4.196 4.340 -0.001 0.000 0.206 117 Q C 1.818 177.802 176.000 -0.026 0.000 0.989 117 Q CA 2.132 57.918 55.803 -0.028 0.000 0.853 117 Q CB -0.577 28.139 28.738 -0.037 0.000 0.907 117 Q HN 0.530 nan 8.270 nan 0.000 0.418 118 G N 0.069 108.853 108.800 -0.027 0.000 2.422 118 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 118 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 118 G C 1.225 176.126 174.900 0.001 0.000 1.146 118 G CA 0.792 45.875 45.100 -0.028 0.000 0.769 118 G HN 0.442 nan 8.290 nan 0.000 0.547 119 Q N -0.002 119.798 119.800 -0.001 0.000 2.050 119 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 119 Q C 2.531 178.557 176.000 0.044 0.000 0.980 119 Q CA 1.332 57.149 55.803 0.022 0.000 0.840 119 Q CB -0.109 28.633 28.738 0.007 0.000 0.898 119 Q HN 0.382 nan 8.270 nan 0.000 0.424 120 E N 0.703 120.913 120.200 0.017 0.000 2.106 120 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 120 E C 2.149 178.736 176.600 -0.021 0.000 0.984 120 E CA 0.690 57.097 56.400 0.012 0.000 0.806 120 E CB -0.123 29.590 29.700 0.023 0.000 0.750 120 E HN 0.386 nan 8.360 nan 0.000 0.458 121 L N -0.103 121.102 121.223 -0.030 0.000 2.012 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 121 L C 2.592 179.397 176.870 -0.109 0.000 1.073 121 L CA 1.441 56.230 54.840 -0.085 0.000 0.748 121 L CB -0.553 41.466 42.059 -0.067 0.000 0.891 121 L HN 0.114 nan 8.230 nan 0.000 0.431 122 Y N 0.856 121.078 120.300 -0.129 0.000 2.181 122 Y HA -0.315 4.234 4.550 -0.001 0.000 0.288 122 Y C 2.746 178.567 175.900 -0.133 0.000 1.146 122 Y CA 1.940 59.979 58.100 -0.102 0.000 1.164 122 Y CB -0.098 38.338 38.460 -0.040 0.000 0.982 122 Y HN 0.049 nan 8.280 nan 0.000 0.515 123 K N 0.004 120.386 120.400 -0.031 0.000 2.057 123 K HA -0.268 4.052 4.320 -0.001 0.000 0.207 123 K C 2.073 178.526 176.600 -0.246 0.000 1.049 123 K CA 1.899 58.124 56.287 -0.103 0.000 0.931 123 K CB -0.213 32.271 32.500 -0.028 0.000 0.714 123 K HN 0.247 nan 8.250 nan 0.000 0.440 124 E N 0.925 120.939 120.200 -0.310 0.000 2.106 124 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 124 E C 1.971 178.198 176.600 -0.622 0.000 0.984 124 E CA 1.302 57.412 56.400 -0.483 0.000 0.806 124 E CB -0.175 29.118 29.700 -0.679 0.000 0.750 124 E HN 0.398 nan 8.360 nan 0.000 0.458 125 M N -0.121 119.070 119.600 -0.682 0.000 2.080 125 M HA -0.258 4.221 4.480 -0.001 0.000 0.260 125 M C 2.071 177.954 176.300 -0.695 0.000 1.068 125 M CA 1.757 56.509 55.300 -0.914 0.000 1.109 125 M CB -0.071 32.123 32.600 -0.677 0.000 1.342 125 M HN 0.122 nan 8.290 nan 0.000 0.405 126 Q N 0.049 119.513 119.800 -0.560 0.000 2.084 126 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 126 Q C 2.114 177.931 176.000 -0.305 0.000 0.978 126 Q CA 1.901 57.466 55.803 -0.397 0.000 0.844 126 Q CB -0.214 28.321 28.738 -0.337 0.000 0.898 126 Q HN 0.534 nan 8.270 nan 0.000 0.426 127 K N 0.640 120.856 120.400 -0.308 0.000 2.074 127 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 127 K C 1.938 178.391 176.600 -0.245 0.000 1.048 127 K CA 1.269 57.411 56.287 -0.240 0.000 0.926 127 K CB 0.107 32.459 32.500 -0.248 0.000 0.713 127 K HN 0.058 nan 8.250 nan 0.000 0.444 128 R N -1.389 118.887 120.500 -0.373 0.000 2.240 128 R HA 0.044 4.384 4.340 -0.001 0.000 0.203 128 R C 1.001 177.193 176.300 -0.179 0.000 1.011 128 R CA 0.699 56.609 56.100 -0.316 0.000 1.007 128 R CB 0.325 30.276 30.300 -0.581 0.000 0.911 128 R HN 0.442 nan 8.270 nan 0.000 0.468 129 G N 0.790 109.469 108.800 -0.201 0.000 2.147 129 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 129 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 129 G C -0.347 174.568 174.900 0.026 0.000 1.005 129 G CA -0.205 44.846 45.100 -0.081 0.000 0.713 129 G HN 0.168 nan 8.290 nan 0.000 0.515 130 W N 0.794 121.950 121.300 -0.239 0.000 2.231 130 W HA 0.418 5.077 4.660 -0.001 0.000 0.341 130 W C 0.635 177.058 176.519 -0.160 0.000 1.298 130 W CA -0.722 56.426 57.345 -0.329 0.000 1.266 130 W CB 0.218 29.429 29.460 -0.416 0.000 1.172 130 W HN 0.226 nan 8.180 nan 0.000 0.568 131 D N 1.985 122.461 120.400 0.126 0.000 2.343 131 D HA -0.015 4.624 4.640 -0.001 0.000 0.255 131 D C 0.945 177.310 176.300 0.108 0.000 1.187 131 D CA 0.063 54.120 54.000 0.095 0.000 0.875 131 D CB 1.566 42.413 40.800 0.080 0.000 1.136 131 D HN 0.177 nan 8.370 nan 0.000 0.469 132 V N 5.093 125.034 119.914 0.046 0.000 2.568 132 V HA -0.250 3.870 4.120 -0.001 0.000 0.253 132 V C 1.956 178.007 176.094 -0.071 0.000 1.072 132 V CA 1.909 64.193 62.300 -0.027 0.000 1.084 132 V CB -0.251 31.487 31.823 -0.142 0.000 0.676 132 V HN 0.583 nan 8.190 nan 0.000 0.469 133 K N 0.711 121.086 120.400 -0.042 0.000 2.209 133 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 133 K C 1.442 178.020 176.600 -0.037 0.000 1.048 133 K CA 1.654 57.912 56.287 -0.048 0.000 0.940 133 K CB -0.160 32.322 32.500 -0.030 0.000 0.729 133 K HN 0.782 nan 8.250 nan 0.000 0.451 134 E N 0.569 120.764 120.200 -0.007 0.000 2.496 134 E HA 0.163 4.512 4.350 -0.001 0.000 0.200 134 E C -0.571 175.966 176.600 -0.105 0.000 1.016 134 E CA -0.289 56.071 56.400 -0.066 0.000 0.962 134 E CB 0.689 30.334 29.700 -0.091 0.000 1.071 134 E HN -0.104 nan 8.360 nan 0.000 0.457 135 S N 0.525 116.223 115.700 -0.003 0.000 2.621 135 S HA 0.821 5.291 4.470 -0.001 0.000 0.302 135 S C -0.539 174.095 174.600 0.056 0.000 1.093 135 S CA -0.472 57.758 58.200 0.051 0.000 1.017 135 S CB 1.847 65.273 63.200 0.377 0.000 1.077 135 S HN 0.447 nan 8.310 nan 0.000 0.517 136 A N 1.081 123.863 122.820 -0.063 0.000 2.609 136 A HA 0.778 5.098 4.320 -0.001 0.000 0.291 136 A C -1.508 176.077 177.584 0.002 0.000 1.096 136 A CA -0.617 51.391 52.037 -0.048 0.000 0.684 136 A CB 1.018 19.753 19.000 -0.440 0.000 1.282 136 A HN 0.576 nan 8.150 nan 0.000 0.412 137 V N 1.649 121.555 119.914 -0.014 0.000 2.435 137 V HA 0.523 4.642 4.120 -0.001 0.000 0.290 137 V C 0.031 176.293 176.094 0.280 0.000 1.030 137 V CA -0.231 62.069 62.300 0.001 0.000 0.881 137 V CB 1.493 33.142 31.823 -0.290 0.000 0.983 137 V HN 0.882 nan 8.190 nan 0.000 0.445 138 M N 5.084 124.874 119.600 0.317 0.000 2.066 138 M HA 0.674 5.154 4.480 -0.001 0.000 0.340 138 M C -0.216 176.112 176.300 0.046 0.000 1.053 138 M CA -0.523 54.874 55.300 0.163 0.000 0.983 138 M CB 0.872 33.388 32.600 -0.140 0.000 1.520 138 M HN 0.733 nan 8.290 nan 0.000 0.428 139 A N 7.163 130.009 122.820 0.044 0.000 2.253 139 A HA 0.594 4.913 4.320 -0.001 0.000 0.316 139 A C -0.646 176.943 177.584 0.008 0.000 1.327 139 A CA -0.646 51.398 52.037 0.012 0.000 0.917 139 A CB 0.062 19.066 19.000 0.006 0.000 1.162 139 A HN 0.934 nan 8.150 nan 0.000 0.535 140 I N 3.608 124.174 120.570 -0.007 0.000 2.301 140 I HA 0.266 4.436 4.170 -0.001 0.000 0.292 140 I C 0.769 176.887 176.117 0.002 0.000 1.046 140 I CA -0.032 61.263 61.300 -0.008 0.000 1.282 140 I CB 1.272 39.262 38.000 -0.018 0.000 1.409 140 I HN 0.721 nan 8.210 nan 0.000 0.484 141 T N 2.549 117.107 114.554 0.008 0.000 2.940 141 T HA 0.783 5.132 4.350 -0.001 0.000 0.288 141 T C -0.122 174.585 174.700 0.013 0.000 1.033 141 T CA -0.886 61.220 62.100 0.010 0.000 1.033 141 T CB 2.183 71.060 68.868 0.014 0.000 1.079 141 T HN 0.597 nan 8.240 nan 0.000 0.496 142 A N 1.948 124.775 122.820 0.013 0.000 3.297 142 A HA 0.415 4.734 4.320 -0.001 0.000 0.304 142 A C 0.952 178.547 177.584 0.019 0.000 0.963 142 A CA -0.791 51.257 52.037 0.017 0.000 0.935 142 A CB -0.486 18.525 19.000 0.018 0.000 1.093 142 A HN 0.733 nan 8.150 nan 0.000 0.480 143 N N 0.812 119.523 118.700 0.018 0.000 2.443 143 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 143 N C 0.914 176.437 175.510 0.021 0.000 1.037 143 N CA 1.358 54.419 53.050 0.018 0.000 0.896 143 N CB 0.173 38.670 38.487 0.017 0.000 0.959 143 N HN 0.731 nan 8.380 nan 0.000 0.442 144 E N -0.230 119.984 120.200 0.022 0.000 2.427 144 E HA 0.003 4.352 4.350 -0.001 0.000 0.196 144 E C 0.133 176.752 176.600 0.032 0.000 1.028 144 E CA 0.133 56.548 56.400 0.025 0.000 0.864 144 E CB 0.060 29.774 29.700 0.023 0.000 0.813 144 E HN 0.158 nan 8.360 nan 0.000 0.514 145 L N 1.191 122.434 121.223 0.034 0.000 2.277 145 L HA 0.255 4.595 4.340 -0.001 0.000 0.284 145 L C 0.427 177.322 176.870 0.042 0.000 1.028 145 L CA -0.212 54.655 54.840 0.045 0.000 0.835 145 L CB 1.267 43.354 42.059 0.047 0.000 1.215 145 L HN -0.198 nan 8.230 nan 0.000 0.425 146 D N 1.594 122.023 120.400 0.048 0.000 2.116 146 D HA -0.261 4.379 4.640 -0.001 0.000 0.193 146 D C 1.680 178.006 176.300 0.042 0.000 0.998 146 D CA 2.178 56.203 54.000 0.042 0.000 0.836 146 D CB 0.414 41.241 40.800 0.046 0.000 0.951 146 D HN 0.708 nan 8.370 nan 0.000 0.449 147 T N -1.523 113.065 114.554 0.056 0.000 2.833 147 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 147 T C 1.781 176.494 174.700 0.022 0.000 1.054 147 T CA 1.709 63.839 62.100 0.050 0.000 1.135 147 T CB -0.460 68.449 68.868 0.070 0.000 0.869 147 T HN 0.243 nan 8.240 nan 0.000 0.466 148 A N 1.216 124.047 122.820 0.018 0.000 1.873 148 A HA 0.032 4.351 4.320 -0.001 0.000 0.215 148 A C 2.417 180.003 177.584 0.004 0.000 1.186 148 A CA 1.626 53.665 52.037 0.003 0.000 0.616 148 A CB -0.706 18.299 19.000 0.009 0.000 0.823 148 A HN 0.525 nan 8.150 nan 0.000 0.442 149 R N -0.488 120.020 120.500 0.013 0.000 2.091 149 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 149 R C 2.434 178.738 176.300 0.008 0.000 1.136 149 R CA 1.566 57.673 56.100 0.011 0.000 0.959 149 R CB -0.206 30.103 30.300 0.015 0.000 0.856 149 R HN 0.496 nan 8.270 nan 0.000 0.437 150 R N -0.390 120.117 120.500 0.012 0.000 2.092 150 R HA -0.084 4.255 4.340 -0.001 0.000 0.231 150 R C 2.379 178.682 176.300 0.004 0.000 1.119 150 R CA 1.168 57.275 56.100 0.011 0.000 0.970 150 R CB -0.187 30.126 30.300 0.021 0.000 0.864 150 R HN 0.240 nan 8.270 nan 0.000 0.440 151 R N 0.029 120.529 120.500 -0.001 0.000 2.066 151 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 151 R C 2.538 178.829 176.300 -0.015 0.000 1.131 151 R CA 2.100 58.192 56.100 -0.013 0.000 0.955 151 R CB -0.421 29.863 30.300 -0.027 0.000 0.851 151 R HN 0.352 nan 8.270 nan 0.000 0.432 152 T N -2.176 112.370 114.554 -0.012 0.000 2.857 152 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 152 T C 1.946 176.638 174.700 -0.013 0.000 1.048 152 T CA 1.558 63.649 62.100 -0.014 0.000 1.139 152 T CB -0.408 68.454 68.868 -0.009 0.000 0.874 152 T HN 0.077 nan 8.240 nan 0.000 0.455 153 T N 1.575 116.125 114.554 -0.008 0.000 2.746 153 T HA 0.064 4.414 4.350 -0.001 0.000 0.267 153 T C 2.304 176.996 174.700 -0.012 0.000 1.039 153 T CA 1.334 63.429 62.100 -0.008 0.000 1.142 153 T CB -1.071 67.795 68.868 -0.002 0.000 0.866 153 T HN 0.612 nan 8.240 nan 0.000 0.444 154 G N 0.512 109.305 108.800 -0.011 0.000 2.440 154 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 154 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 154 G C 1.874 176.761 174.900 -0.022 0.000 1.154 154 G CA 1.250 46.342 45.100 -0.014 0.000 0.767 154 G HN 0.509 nan 8.290 nan 0.000 0.552 155 S N -0.145 115.539 115.700 -0.025 0.000 2.356 155 S HA -0.067 4.403 4.470 -0.001 0.000 0.223 155 S C 2.519 177.093 174.600 -0.044 0.000 1.032 155 S CA 1.570 59.749 58.200 -0.035 0.000 1.005 155 S CB -0.284 62.894 63.200 -0.037 0.000 0.867 155 S HN 0.372 nan 8.310 nan 0.000 0.449 156 M N 0.851 120.427 119.600 -0.040 0.000 2.159 156 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 156 M C 1.721 178.000 176.300 -0.035 0.000 1.063 156 M CA 1.465 56.739 55.300 -0.043 0.000 1.110 156 M CB -0.507 32.074 32.600 -0.032 0.000 1.374 156 M HN 0.222 nan 8.290 nan 0.000 0.411 157 D N 0.656 121.039 120.400 -0.029 0.000 2.117 157 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 157 D C 1.990 178.265 176.300 -0.042 0.000 0.987 157 D CA 1.670 55.653 54.000 -0.028 0.000 0.829 157 D CB -0.206 40.580 40.800 -0.022 0.000 0.961 157 D HN 0.344 nan 8.370 nan 0.000 0.460 158 A N 0.344 123.136 122.820 -0.047 0.000 1.930 158 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 158 A C 2.374 179.899 177.584 -0.099 0.000 1.175 158 A CA 0.829 52.827 52.037 -0.065 0.000 0.627 158 A CB -0.689 18.281 19.000 -0.051 0.000 0.815 158 A HN 0.197 nan 8.150 nan 0.000 0.443 159 L N -0.676 120.499 121.223 -0.080 0.000 2.027 159 L HA -0.195 4.144 4.340 -0.001 0.000 0.206 159 L C 2.609 179.445 176.870 -0.057 0.000 1.074 159 L CA 1.751 56.543 54.840 -0.080 0.000 0.745 159 L CB -0.387 41.620 42.059 -0.088 0.000 0.898 159 L HN 0.326 nan 8.230 nan 0.000 0.433 160 K N -0.122 120.266 120.400 -0.020 0.000 2.063 160 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 160 K C 2.183 178.746 176.600 -0.062 0.000 1.048 160 K CA 1.437 57.721 56.287 -0.005 0.000 0.928 160 K CB -0.310 32.189 32.500 -0.002 0.000 0.713 160 K HN 0.305 nan 8.250 nan 0.000 0.442 161 A N 1.392 124.160 122.820 -0.087 0.000 1.933 161 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 161 A C 2.286 179.772 177.584 -0.164 0.000 1.175 161 A CA 1.738 53.715 52.037 -0.100 0.000 0.628 161 A CB -0.546 18.405 19.000 -0.082 0.000 0.814 161 A HN 0.335 nan 8.150 nan 0.000 0.444 162 A N -2.110 120.536 122.820 -0.291 0.000 2.168 162 A HA 0.377 4.697 4.320 -0.001 0.000 0.215 162 A C 1.797 179.087 177.584 -0.491 0.000 1.152 162 A CA 1.491 53.205 52.037 -0.538 0.000 0.716 162 A CB -0.689 17.642 19.000 -1.115 0.000 0.794 162 A HN 1.835 nan 8.150 nan 0.000 0.465 163 G N -2.564 106.082 108.800 -0.256 0.000 2.192 163 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.193 163 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.193 163 G C 0.036 174.936 174.900 0.001 0.000 0.999 163 G CA -0.110 44.934 45.100 -0.095 0.000 0.659 163 G HN 0.493 nan 8.290 nan 0.000 0.503 164 F N 3.846 123.750 119.950 -0.077 0.000 2.543 164 F HA 0.485 5.012 4.527 -0.001 0.000 0.375 164 F C -1.343 174.452 175.800 -0.008 0.000 1.075 164 F CA -1.665 56.367 58.000 0.053 0.000 1.225 164 F CB 0.706 39.758 39.000 0.086 0.000 1.099 164 F HN -0.040 nan 8.300 nan 0.000 0.561 165 P HA -0.041 nan 4.420 nan 0.000 0.262 165 P C 0.390 177.681 177.300 -0.014 0.000 1.199 165 P CA 0.370 63.357 63.100 -0.188 0.000 0.763 165 P CB 0.590 32.116 31.700 -0.290 0.000 0.790 166 E N 3.024 123.230 120.200 0.009 0.000 2.130 166 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 166 E C 1.435 178.021 176.600 -0.024 0.000 0.998 166 E CA 1.633 58.044 56.400 0.018 0.000 0.806 166 E CB 0.061 29.763 29.700 0.002 0.000 0.738 166 E HN 0.542 nan 8.360 nan 0.000 0.459 167 K N -0.011 120.366 120.400 -0.040 0.000 2.504 167 K HA -0.099 4.220 4.320 -0.001 0.000 0.195 167 K C 1.287 177.797 176.600 -0.150 0.000 1.036 167 K CA 0.944 57.205 56.287 -0.043 0.000 0.984 167 K CB 0.106 32.608 32.500 0.004 0.000 0.788 167 K HN 0.030 nan 8.250 nan 0.000 0.488 168 Q N 0.728 120.415 119.800 -0.188 0.000 2.189 168 Q HA 0.318 4.657 4.340 -0.001 0.000 0.221 168 Q C -0.701 174.992 176.000 -0.512 0.000 0.848 168 Q CA -0.180 55.421 55.803 -0.336 0.000 1.007 168 Q CB 0.501 29.200 28.738 -0.065 0.000 1.116 168 Q HN 0.331 nan 8.270 nan 0.000 0.481 169 I N 1.391 121.645 120.570 -0.527 0.000 2.330 169 I HA 0.260 4.429 4.170 -0.001 0.000 0.286 169 I C -0.994 174.854 176.117 -0.447 0.000 1.025 169 I CA -0.760 60.326 61.300 -0.355 0.000 1.197 169 I CB 0.560 38.495 38.000 -0.108 0.000 1.358 169 I HN 0.062 nan 8.210 nan 0.000 0.467 170 Y N 4.791 125.134 120.300 0.073 0.000 2.335 170 Y HA 0.456 5.006 4.550 -0.001 0.000 0.338 170 Y C 0.114 176.047 175.900 0.055 0.000 0.977 170 Y CA -0.853 57.286 58.100 0.065 0.000 1.114 170 Y CB 1.277 39.764 38.460 0.045 0.000 1.182 170 Y HN 0.462 nan 8.280 nan 0.000 0.463 171 Q N 2.299 122.210 119.800 0.185 0.000 2.274 171 Q HA 0.705 5.044 4.340 -0.001 0.000 0.260 171 Q C -1.358 174.699 176.000 0.094 0.000 0.974 171 Q CA -1.160 54.704 55.803 0.103 0.000 0.876 171 Q CB 3.180 31.960 28.738 0.070 0.000 1.297 171 Q HN 0.528 nan 8.270 nan 0.000 0.446 172 V N 3.282 123.228 119.914 0.053 0.000 2.711 172 V HA 0.447 4.567 4.120 -0.001 0.000 0.304 172 V C -2.611 173.493 176.094 0.017 0.000 1.097 172 V CA -2.094 60.225 62.300 0.032 0.000 0.906 172 V CB 2.473 34.302 31.823 0.010 0.000 1.015 172 V HN 0.652 nan 8.190 nan 0.000 0.427 173 P HA 0.251 nan 4.420 nan 0.000 0.279 173 P C -0.620 176.686 177.300 0.011 0.000 1.239 173 P CA 0.125 63.234 63.100 0.015 0.000 0.789 173 P CB 1.437 33.148 31.700 0.018 0.000 0.933 174 T N 1.418 115.980 114.554 0.012 0.000 2.859 174 T HA 0.240 4.589 4.350 -0.001 0.000 0.281 174 T C 1.169 175.880 174.700 0.019 0.000 1.005 174 T CA -0.628 61.481 62.100 0.015 0.000 1.025 174 T CB 0.505 69.383 68.868 0.017 0.000 0.977 174 T HN 0.249 nan 8.240 nan 0.000 0.458 175 K N 1.828 122.241 120.400 0.021 0.000 2.296 175 K HA 0.124 4.444 4.320 -0.001 0.000 0.200 175 K C 0.456 177.070 176.600 0.023 0.000 1.048 175 K CA 0.291 56.591 56.287 0.021 0.000 0.966 175 K CB 0.232 32.745 32.500 0.022 0.000 0.754 175 K HN 0.651 nan 8.250 nan 0.000 0.466 176 S N 0.014 115.730 115.700 0.027 0.000 2.546 176 S HA 0.315 4.785 4.470 -0.001 0.000 0.274 176 S C -0.740 173.879 174.600 0.031 0.000 1.121 176 S CA -1.193 57.024 58.200 0.028 0.000 0.887 176 S CB 1.248 64.465 63.200 0.027 0.000 1.094 176 S HN -0.039 nan 8.310 nan 0.000 0.474 177 N N 3.022 121.742 118.700 0.033 0.000 3.303 177 N HA 0.267 5.006 4.740 -0.001 0.000 0.304 177 N C -0.891 174.642 175.510 0.038 0.000 1.302 177 N CA 0.106 53.177 53.050 0.035 0.000 1.213 177 N CB -0.345 38.166 38.487 0.039 0.000 1.481 177 N HN 0.836 nan 8.380 nan 0.000 0.546 178 D N -2.287 118.135 120.400 0.037 0.000 2.677 178 D HA 0.265 4.905 4.640 -0.001 0.000 0.298 178 D C 1.103 177.427 176.300 0.039 0.000 1.250 178 D CA -0.729 53.291 54.000 0.035 0.000 0.888 178 D CB 0.402 41.220 40.800 0.031 0.000 1.397 178 D HN -0.135 nan 8.370 nan 0.000 0.461 179 I N -0.397 120.190 120.570 0.029 0.000 2.179 179 I HA -0.093 4.077 4.170 -0.001 0.000 0.242 179 I C -0.913 175.245 176.117 0.069 0.000 1.088 179 I CA 1.038 62.362 61.300 0.040 0.000 1.357 179 I CB -1.124 36.877 38.000 0.001 0.000 1.051 179 I HN 0.306 nan 8.210 nan 0.000 0.409 180 P HA -0.145 nan 4.420 nan 0.000 0.215 180 P C 1.625 178.993 177.300 0.113 0.000 1.157 180 P CA 1.795 64.924 63.100 0.049 0.000 0.868 180 P CB -0.239 31.465 31.700 0.006 0.000 0.788 181 G N -0.026 108.821 108.800 0.077 0.000 2.421 181 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 181 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 181 G C 1.662 176.607 174.900 0.075 0.000 1.171 181 G CA 0.992 46.133 45.100 0.068 0.000 0.775 181 G HN 0.332 nan 8.290 nan 0.000 0.543 182 A N 0.112 122.978 122.820 0.078 0.000 1.969 182 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 182 A C 2.124 179.745 177.584 0.063 0.000 1.169 182 A CA 1.374 53.444 52.037 0.056 0.000 0.635 182 A CB -0.483 18.548 19.000 0.052 0.000 0.810 182 A HN 0.390 nan 8.150 nan 0.000 0.445 183 F N 1.337 121.272 119.950 -0.024 0.000 2.069 183 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 183 F C 1.848 177.629 175.800 -0.032 0.000 1.113 183 F CA 2.287 60.269 58.000 -0.029 0.000 1.214 183 F CB -0.160 38.828 39.000 -0.019 0.000 0.978 183 F HN 0.231 nan 8.300 nan 0.000 0.474 184 D N 0.531 121.021 120.400 0.149 0.000 2.104 184 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 184 D C 2.386 178.643 176.300 -0.071 0.000 0.994 184 D CA 1.556 55.579 54.000 0.038 0.000 0.830 184 D CB -0.815 40.043 40.800 0.097 0.000 0.959 184 D HN 0.400 nan 8.370 nan 0.000 0.452 185 A N 1.194 123.984 122.820 -0.049 0.000 1.851 185 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 185 A C 2.354 179.860 177.584 -0.131 0.000 1.195 185 A CA 2.695 54.693 52.037 -0.064 0.000 0.622 185 A CB -0.985 17.994 19.000 -0.035 0.000 0.831 185 A HN 0.245 nan 8.150 nan 0.000 0.444 186 A N -0.164 122.544 122.820 -0.187 0.000 1.908 186 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 186 A C 1.971 179.356 177.584 -0.332 0.000 1.181 186 A CA 2.240 54.109 52.037 -0.281 0.000 0.627 186 A CB -0.873 17.946 19.000 -0.301 0.000 0.818 186 A HN 0.618 nan 8.150 nan 0.000 0.445 187 N N 0.216 118.682 118.700 -0.390 0.000 2.149 187 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 187 N C 1.977 177.367 175.510 -0.200 0.000 1.019 187 N CA 2.115 54.948 53.050 -0.361 0.000 0.857 187 N CB -0.214 37.966 38.487 -0.512 0.000 0.997 187 N HN 0.562 nan 8.380 nan 0.000 0.426 188 S N -0.852 114.756 115.700 -0.152 0.000 2.383 188 S HA -0.146 4.324 4.470 -0.001 0.000 0.227 188 S C 1.937 176.495 174.600 -0.070 0.000 1.026 188 S CA 0.977 59.126 58.200 -0.086 0.000 0.981 188 S CB -0.308 62.857 63.200 -0.057 0.000 0.818 188 S HN 0.309 nan 8.310 nan 0.000 0.472 189 M N 1.652 121.196 119.600 -0.094 0.000 2.193 189 M HA 0.312 4.791 4.480 -0.001 0.000 0.265 189 M C 1.867 178.163 176.300 -0.006 0.000 1.071 189 M CA 1.220 56.497 55.300 -0.037 0.000 1.140 189 M CB -0.895 31.653 32.600 -0.088 0.000 1.369 189 M HN 0.355 nan 8.290 nan 0.000 0.423 190 L N -0.367 120.764 121.223 -0.154 0.000 2.013 190 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 190 L C 2.268 179.196 176.870 0.098 0.000 1.073 190 L CA 1.541 56.338 54.840 -0.072 0.000 0.753 190 L CB -1.071 40.884 42.059 -0.174 0.000 0.890 190 L HN 0.384 nan 8.230 nan 0.000 0.432 191 V N -3.800 116.126 119.914 0.019 0.000 3.141 191 V HA -0.162 3.957 4.120 -0.001 0.000 0.265 191 V C 1.832 177.918 176.094 -0.013 0.000 1.126 191 V CA 1.053 63.364 62.300 0.018 0.000 1.141 191 V CB -0.603 31.212 31.823 -0.013 0.000 0.743 191 V HN 0.501 nan 8.190 nan 0.000 0.492 192 Q N -0.534 119.244 119.800 -0.037 0.000 2.424 192 Q HA 0.142 4.482 4.340 -0.001 0.000 0.204 192 Q C 0.338 176.061 176.000 -0.462 0.000 0.933 192 Q CA 0.571 56.246 55.803 -0.213 0.000 0.929 192 Q CB 0.159 28.755 28.738 -0.236 0.000 1.037 192 Q HN 0.779 nan 8.270 nan 0.000 0.511 193 H N 0.070 119.172 119.070 0.054 0.000 2.379 193 H HA 0.144 4.699 4.556 -0.001 0.000 0.229 193 H C -1.858 173.557 175.328 0.146 0.000 1.423 193 H CA -1.561 54.534 56.048 0.078 0.000 1.375 193 H CB 1.062 30.913 29.762 0.147 0.000 1.592 193 H HN 0.138 nan 8.280 nan 0.000 0.507 194 P HA -0.168 nan 4.420 nan 0.000 0.222 194 P C 1.350 178.697 177.300 0.078 0.000 1.147 194 P CA 0.990 64.155 63.100 0.109 0.000 0.790 194 P CB 0.427 32.146 31.700 0.032 0.000 0.780 195 E N 0.341 120.579 120.200 0.064 0.000 2.347 195 E HA -0.020 4.330 4.350 -0.001 0.000 0.196 195 E C 0.455 177.035 176.600 -0.033 0.000 1.008 195 E CA 0.345 56.754 56.400 0.015 0.000 0.852 195 E CB -0.832 28.883 29.700 0.025 0.000 0.783 195 E HN 0.078 nan 8.360 nan 0.000 0.505 196 V N 2.768 122.668 119.914 -0.022 0.000 2.498 196 V HA 0.079 4.198 4.120 -0.001 0.000 0.279 196 V C 1.145 177.146 176.094 -0.155 0.000 1.048 196 V CA -0.268 61.888 62.300 -0.240 0.000 0.967 196 V CB 1.567 32.990 31.823 -0.666 0.000 0.988 196 V HN 0.076 nan 8.190 nan 0.000 0.473 197 K N 2.849 123.020 120.400 -0.381 0.000 2.354 197 K HA 0.232 4.551 4.320 -0.001 0.000 0.194 197 K C 0.178 176.328 176.600 -0.751 0.000 1.045 197 K CA 0.476 56.453 56.287 -0.516 0.000 1.026 197 K CB 0.359 32.337 32.500 -0.870 0.000 0.866 197 K HN 0.754 nan 8.250 nan 0.000 0.530 198 H N -1.151 117.635 119.070 -0.473 0.000 2.856 198 H HA 0.234 4.790 4.556 -0.001 0.000 0.355 198 H C -1.216 173.704 175.328 -0.680 0.000 1.079 198 H CA -0.750 54.766 56.048 -0.886 0.000 1.240 198 H CB 0.657 29.171 29.762 -2.080 0.000 1.701 198 H HN -0.084 nan 8.280 nan 0.000 0.527 199 W N 2.595 123.741 121.300 -0.257 0.000 2.632 199 W HA 0.512 5.172 4.660 -0.001 0.000 0.328 199 W C -0.391 176.242 176.519 0.189 0.000 1.044 199 W CA -0.674 56.633 57.345 -0.063 0.000 1.225 199 W CB 1.600 30.910 29.460 -0.250 0.000 1.396 199 W HN 0.277 nan 8.180 nan 0.000 0.499 200 L N 4.735 126.204 121.223 0.410 0.000 2.275 200 L HA 0.510 4.849 4.340 -0.001 0.000 0.288 200 L C -0.258 176.705 176.870 0.155 0.000 1.046 200 L CA -0.745 54.222 54.840 0.212 0.000 0.805 200 L CB 0.652 42.718 42.059 0.012 0.000 1.193 200 L HN 0.302 nan 8.230 nan 0.000 0.426 201 I N 3.955 124.574 120.570 0.082 0.000 2.355 201 I HA 0.293 4.462 4.170 -0.001 0.000 0.288 201 I C -0.366 175.750 176.117 -0.003 0.000 0.999 201 I CA -0.596 60.721 61.300 0.028 0.000 1.163 201 I CB 1.885 39.890 38.000 0.008 0.000 1.316 201 I HN 0.227 nan 8.210 nan 0.000 0.454 202 V N 5.597 125.504 119.914 -0.012 0.000 2.427 202 V HA 0.835 4.954 4.120 -0.001 0.000 0.286 202 V C 0.485 176.571 176.094 -0.014 0.000 1.034 202 V CA -0.231 62.055 62.300 -0.023 0.000 0.893 202 V CB 1.358 33.161 31.823 -0.033 0.000 0.982 202 V HN 0.932 nan 8.190 nan 0.000 0.452 203 G N 3.312 112.105 108.800 -0.012 0.000 2.698 203 G HA2 0.469 4.429 3.960 -0.001 0.000 0.293 203 G HA3 0.469 4.429 3.960 -0.001 0.000 0.293 203 G C -0.070 174.822 174.900 -0.013 0.000 1.437 203 G CA -0.427 44.671 45.100 -0.003 0.000 0.852 203 G HN 0.738 nan 8.290 nan 0.000 0.499 204 M N 0.233 119.822 119.600 -0.018 0.000 2.492 204 M HA 0.272 4.751 4.480 -0.001 0.000 0.262 204 M C 0.503 176.764 176.300 -0.066 0.000 1.090 204 M CA 0.760 56.036 55.300 -0.040 0.000 1.110 204 M CB -0.336 32.243 32.600 -0.035 0.000 1.407 204 M HN 0.502 nan 8.290 nan 0.000 0.470 205 N N -1.661 117.012 118.700 -0.044 0.000 2.934 205 N HA 0.229 4.969 4.740 -0.001 0.000 0.253 205 N C -0.663 174.860 175.510 0.022 0.000 1.466 205 N CA -0.532 52.480 53.050 -0.063 0.000 0.858 205 N CB 0.134 38.547 38.487 -0.125 0.000 1.459 205 N HN -0.122 nan 8.380 nan 0.000 0.532 206 D N 0.202 120.628 120.400 0.044 0.000 2.092 206 D HA -0.113 4.527 4.640 -0.001 0.000 0.193 206 D C 1.296 177.647 176.300 0.085 0.000 0.994 206 D CA 1.808 55.893 54.000 0.141 0.000 0.828 206 D CB -0.298 40.551 40.800 0.081 0.000 0.963 206 D HN 0.568 nan 8.370 nan 0.000 0.450 207 S N -0.032 115.681 115.700 0.023 0.000 2.382 207 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 207 S C 2.106 176.730 174.600 0.040 0.000 1.027 207 S CA 1.345 59.553 58.200 0.012 0.000 0.991 207 S CB -0.347 62.862 63.200 0.015 0.000 0.823 207 S HN 0.317 nan 8.310 nan 0.000 0.469 208 T N 2.058 116.639 114.554 0.045 0.000 2.708 208 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 208 T C 1.964 176.704 174.700 0.067 0.000 1.037 208 T CA 1.327 63.455 62.100 0.046 0.000 1.146 208 T CB -0.456 68.428 68.868 0.026 0.000 0.865 208 T HN 0.207 nan 8.240 nan 0.000 0.435 209 V N 1.512 121.490 119.914 0.107 0.000 2.343 209 V HA -0.113 4.006 4.120 -0.001 0.000 0.247 209 V C 2.509 178.728 176.094 0.209 0.000 1.051 209 V CA 1.403 63.798 62.300 0.158 0.000 1.036 209 V CB -0.748 31.196 31.823 0.201 0.000 0.654 209 V HN 0.411 nan 8.190 nan 0.000 0.451 210 L N 0.464 121.798 121.223 0.185 0.000 2.012 210 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 210 L C 2.664 179.589 176.870 0.092 0.000 1.073 210 L CA 1.892 56.779 54.840 0.078 0.000 0.748 210 L CB -1.154 40.838 42.059 -0.111 0.000 0.891 210 L HN 0.474 nan 8.230 nan 0.000 0.431 211 G N -0.592 108.264 108.800 0.092 0.000 2.442 211 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 211 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 211 G C 1.566 176.543 174.900 0.129 0.000 1.141 211 G CA 0.756 45.947 45.100 0.152 0.000 0.763 211 G HN 0.503 nan 8.290 nan 0.000 0.554 212 G N 0.448 109.277 108.800 0.050 0.000 2.421 212 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 212 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 212 G C 1.790 176.669 174.900 -0.034 0.000 1.171 212 G CA 1.241 46.314 45.100 -0.045 0.000 0.775 212 G HN 0.315 nan 8.290 nan 0.000 0.543 213 V N 0.971 120.922 119.914 0.063 0.000 2.295 213 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 213 V C 3.016 179.172 176.094 0.103 0.000 1.049 213 V CA 1.772 64.128 62.300 0.093 0.000 1.024 213 V CB -0.443 31.492 31.823 0.186 0.000 0.648 213 V HN 0.219 nan 8.190 nan 0.000 0.447 214 R N 0.368 120.957 120.500 0.149 0.000 2.103 214 R HA -0.149 4.190 4.340 -0.001 0.000 0.242 214 R C 2.391 178.859 176.300 0.280 0.000 1.142 214 R CA 1.734 57.971 56.100 0.228 0.000 0.960 214 R CB -1.294 29.173 30.300 0.279 0.000 0.858 214 R HN 0.556 nan 8.270 nan 0.000 0.439 215 A N 0.775 123.663 122.820 0.114 0.000 1.902 215 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 215 A C 2.366 179.878 177.584 -0.121 0.000 1.181 215 A CA 2.376 54.244 52.037 -0.283 0.000 0.623 215 A CB -0.951 17.690 19.000 -0.599 0.000 0.818 215 A HN 0.554 nan 8.150 nan 0.000 0.443 216 T N -1.704 112.794 114.554 -0.093 0.000 2.788 216 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 216 T C 1.576 176.391 174.700 0.192 0.000 1.044 216 T CA 1.663 63.749 62.100 -0.023 0.000 1.139 216 T CB -0.492 68.271 68.868 -0.176 0.000 0.867 216 T HN 0.623 nan 8.240 nan 0.000 0.454 217 E N 1.140 121.434 120.200 0.157 0.000 2.085 217 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 217 E C 2.520 179.214 176.600 0.158 0.000 0.994 217 E CA 0.958 57.461 56.400 0.172 0.000 0.801 217 E CB -0.660 29.127 29.700 0.146 0.000 0.743 217 E HN 0.705 nan 8.360 nan 0.000 0.453 218 G N 0.501 109.394 108.800 0.156 0.000 2.471 218 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 218 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 218 G C 1.330 176.294 174.900 0.106 0.000 1.125 218 G CA 0.303 45.488 45.100 0.141 0.000 0.775 218 G HN 0.079 nan 8.290 nan 0.000 0.548 219 Q N -0.154 119.727 119.800 0.135 0.000 2.204 219 Q HA 0.223 4.563 4.340 -0.001 0.000 0.209 219 Q C 1.405 177.452 176.000 0.079 0.000 0.861 219 Q CA 0.374 56.260 55.803 0.140 0.000 0.971 219 Q CB 0.534 29.400 28.738 0.213 0.000 1.095 219 Q HN 0.483 nan 8.270 nan 0.000 0.486 220 G N 0.998 109.840 108.800 0.070 0.000 2.147 220 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.244 220 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.244 220 G C -0.269 174.561 174.900 -0.115 0.000 1.005 220 G CA -0.221 44.856 45.100 -0.039 0.000 0.713 220 G HN 0.284 nan 8.290 nan 0.000 0.515 221 F N 1.374 121.357 119.950 0.054 0.000 2.394 221 F HA 0.509 5.036 4.527 -0.001 0.000 0.340 221 F C 1.117 176.964 175.800 0.078 0.000 1.105 221 F CA -0.369 57.673 58.000 0.071 0.000 1.124 221 F CB 1.139 40.203 39.000 0.108 0.000 1.145 221 F HN 0.231 nan 8.300 nan 0.000 0.505 222 K N 1.801 122.343 120.400 0.237 0.000 2.090 222 K HA 0.691 5.010 4.320 -0.001 0.000 0.250 222 K C 0.697 177.433 176.600 0.225 0.000 1.004 222 K CA -0.290 56.108 56.287 0.184 0.000 0.919 222 K CB 1.148 33.724 32.500 0.127 0.000 1.045 222 K HN 0.613 nan 8.250 nan 0.000 0.471 223 A N 1.526 124.462 122.820 0.193 0.000 1.948 223 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 223 A C 2.307 180.037 177.584 0.243 0.000 1.177 223 A CA 2.276 54.436 52.037 0.205 0.000 0.636 223 A CB -1.215 17.887 19.000 0.170 0.000 0.815 223 A HN 0.913 nan 8.150 nan 0.000 0.449 224 A N -0.612 122.348 122.820 0.232 0.000 2.019 224 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 224 A C 1.469 179.318 177.584 0.441 0.000 1.164 224 A CA 1.649 53.852 52.037 0.277 0.000 0.644 224 A CB -0.328 18.805 19.000 0.222 0.000 0.805 224 A HN 0.500 nan 8.150 nan 0.000 0.449 225 D N -0.671 119.949 120.400 0.367 0.000 2.340 225 D HA 0.191 4.830 4.640 -0.001 0.000 0.217 225 D C -0.234 176.253 176.300 0.311 0.000 1.081 225 D CA 0.279 54.459 54.000 0.300 0.000 0.842 225 D CB 0.432 41.402 40.800 0.283 0.000 0.934 225 D HN 0.227 nan 8.370 nan 0.000 0.511 226 I N 1.380 122.224 120.570 0.457 0.000 2.582 226 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 226 I C -0.238 176.108 176.117 0.382 0.000 1.066 226 I CA -0.716 60.818 61.300 0.390 0.000 1.053 226 I CB 2.214 40.351 38.000 0.228 0.000 1.241 226 I HN -0.245 nan 8.210 nan 0.000 0.421 227 I N 4.576 125.344 120.570 0.330 0.000 2.468 227 I HA 0.560 4.729 4.170 -0.001 0.000 0.284 227 I C 0.175 176.329 176.117 0.063 0.000 1.038 227 I CA -0.327 61.035 61.300 0.104 0.000 1.083 227 I CB 2.213 40.143 38.000 -0.117 0.000 1.223 227 I HN 0.663 nan 8.210 nan 0.000 0.443 228 G N 6.989 115.795 108.800 0.010 0.000 2.530 228 G HA2 0.795 4.754 3.960 -0.001 0.000 0.316 228 G HA3 0.795 4.754 3.960 -0.001 0.000 0.316 228 G C -0.973 173.735 174.900 -0.320 0.000 1.298 228 G CA -0.413 44.639 45.100 -0.082 0.000 0.948 228 G HN 0.475 nan 8.290 nan 0.000 0.486 229 I N 2.565 122.972 120.570 -0.271 0.000 2.411 229 I HA 0.380 4.549 4.170 -0.001 0.000 0.284 229 I C 1.000 176.954 176.117 -0.272 0.000 1.012 229 I CA -0.675 60.417 61.300 -0.347 0.000 1.119 229 I CB 1.862 39.777 38.000 -0.141 0.000 1.261 229 I HN 0.568 nan 8.210 nan 0.000 0.448 230 G N 6.604 115.192 108.800 -0.355 0.000 2.563 230 G HA2 0.713 4.672 3.960 -0.001 0.000 0.283 230 G HA3 0.713 4.672 3.960 -0.001 0.000 0.283 230 G C -0.488 174.410 174.900 -0.004 0.000 1.309 230 G CA -0.427 44.684 45.100 0.018 0.000 1.022 230 G HN 0.498 nan 8.290 nan 0.000 0.501 231 I N 0.208 120.781 120.570 0.006 0.000 2.499 231 I HA 0.406 4.576 4.170 -0.001 0.000 0.288 231 I C -0.138 175.925 176.117 -0.089 0.000 1.048 231 I CA -0.574 60.693 61.300 -0.054 0.000 1.062 231 I CB 2.352 40.290 38.000 -0.103 0.000 1.238 231 I HN 0.577 nan 8.210 nan 0.000 0.426 232 N N 3.320 121.983 118.700 -0.062 0.000 2.463 232 N HA -0.095 4.644 4.740 -0.001 0.000 0.207 232 N C 0.836 176.449 175.510 0.171 0.000 1.660 232 N CA 1.184 54.236 53.050 0.003 0.000 3.294 232 N CB -0.680 37.781 38.487 -0.045 0.000 1.508 232 N HN 0.940 nan 8.380 nan 0.000 1.132 233 G N 0.614 109.484 108.800 0.116 0.000 4.655 233 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.220 233 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.220 233 G C 1.167 176.131 174.900 0.106 0.000 1.403 233 G CA 2.269 47.436 45.100 0.112 0.000 0.931 233 G HN 1.169 nan 8.290 nan 0.000 0.654 234 V N -0.866 119.119 119.914 0.118 0.000 2.469 234 V HA -0.017 4.102 4.120 -0.001 0.000 0.251 234 V C 2.076 178.211 176.094 0.069 0.000 1.064 234 V CA 3.040 65.392 62.300 0.086 0.000 1.066 234 V CB -0.646 31.211 31.823 0.056 0.000 0.667 234 V HN 0.399 nan 8.190 nan 0.000 0.461 235 D N 1.268 121.716 120.400 0.079 0.000 2.312 235 D HA 0.136 4.775 4.640 -0.001 0.000 0.211 235 D C 1.951 178.222 176.300 -0.050 0.000 0.964 235 D CA 1.450 55.468 54.000 0.029 0.000 0.877 235 D CB -0.014 40.809 40.800 0.038 0.000 0.924 235 D HN 0.644 nan 8.370 nan 0.000 0.515 236 A N 0.025 122.818 122.820 -0.044 0.000 2.275 236 A HA 0.111 4.430 4.320 -0.001 0.000 0.212 236 A C 2.136 179.604 177.584 -0.193 0.000 1.201 236 A CA -0.031 51.908 52.037 -0.163 0.000 0.843 236 A CB 0.008 19.046 19.000 0.062 0.000 0.873 236 A HN 0.067 nan 8.150 nan 0.000 0.492 237 V N 1.098 120.947 119.914 -0.108 0.000 2.332 237 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 237 V C 3.025 179.020 176.094 -0.165 0.000 1.055 237 V CA 2.497 64.722 62.300 -0.125 0.000 1.038 237 V CB -0.873 30.982 31.823 0.053 0.000 0.651 237 V HN 0.818 nan 8.190 nan 0.000 0.450 238 S N 0.122 115.750 115.700 -0.120 0.000 2.382 238 S HA -0.262 4.208 4.470 -0.001 0.000 0.228 238 S C 1.891 176.396 174.600 -0.158 0.000 1.027 238 S CA 1.697 59.835 58.200 -0.103 0.000 0.991 238 S CB -0.366 62.790 63.200 -0.074 0.000 0.823 238 S HN 0.616 nan 8.310 nan 0.000 0.469 239 E N 1.641 121.694 120.200 -0.245 0.000 2.047 239 E HA 0.045 4.394 4.350 -0.001 0.000 0.191 239 E C 1.890 178.356 176.600 -0.223 0.000 0.987 239 E CA 1.169 57.413 56.400 -0.260 0.000 0.799 239 E CB -0.547 28.861 29.700 -0.486 0.000 0.752 239 E HN 0.628 nan 8.360 nan 0.000 0.449 240 L N 0.110 121.122 121.223 -0.351 0.000 2.291 240 L HA -0.039 4.301 4.340 -0.001 0.000 0.214 240 L C 2.055 178.637 176.870 -0.480 0.000 1.120 240 L CA 0.797 55.327 54.840 -0.517 0.000 0.799 240 L CB -0.097 41.403 42.059 -0.932 0.000 0.925 240 L HN 0.070 nan 8.230 nan 0.000 0.446 241 S N -1.043 114.472 115.700 -0.309 0.000 2.527 241 S HA 0.012 4.481 4.470 -0.001 0.000 0.222 241 S C 0.763 175.378 174.600 0.026 0.000 0.985 241 S CA 0.198 58.399 58.200 0.002 0.000 0.921 241 S CB -0.030 63.207 63.200 0.062 0.000 0.772 241 S HN 0.307 nan 8.310 nan 0.000 0.529 242 K N 1.130 121.518 120.400 -0.021 0.000 2.440 242 K HA 0.166 4.486 4.320 -0.001 0.000 0.270 242 K C 1.388 178.007 176.600 0.033 0.000 0.980 242 K CA 0.156 56.446 56.287 0.005 0.000 0.953 242 K CB 0.224 32.720 32.500 -0.007 0.000 0.925 242 K HN 0.154 nan 8.250 nan 0.000 0.497 243 A N 3.367 126.209 122.820 0.037 0.000 1.858 243 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 243 A C 0.527 178.141 177.584 0.050 0.000 1.190 243 A CA 1.339 53.403 52.037 0.046 0.000 0.617 243 A CB -0.212 18.812 19.000 0.039 0.000 0.827 243 A HN 0.762 nan 8.150 nan 0.000 0.443 244 Q N -0.711 119.117 119.800 0.047 0.000 2.222 244 Q HA 0.604 4.944 4.340 -0.001 0.000 0.252 244 Q C -0.263 175.776 176.000 0.066 0.000 0.926 244 Q CA -0.449 55.388 55.803 0.057 0.000 0.899 244 Q CB 1.398 30.170 28.738 0.056 0.000 1.250 244 Q HN 0.448 nan 8.270 nan 0.000 0.441 245 A N 1.551 124.419 122.820 0.081 0.000 2.445 245 A HA 0.418 4.738 4.320 -0.001 0.000 0.242 245 A C 0.311 177.964 177.584 0.115 0.000 1.075 245 A CA 0.070 52.168 52.037 0.101 0.000 0.777 245 A CB 0.223 19.294 19.000 0.118 0.000 1.013 245 A HN 0.780 nan 8.150 nan 0.000 0.493 246 T N -1.556 113.081 114.554 0.139 0.000 2.807 246 T HA 0.586 4.936 4.350 -0.001 0.000 0.277 246 T C 1.170 175.989 174.700 0.200 0.000 1.006 246 T CA 0.071 62.265 62.100 0.157 0.000 1.006 246 T CB 1.100 70.055 68.868 0.144 0.000 1.274 246 T HN 1.019 nan 8.240 nan 0.000 0.569 247 G N -0.515 108.410 108.800 0.207 0.000 2.559 247 G HA2 0.056 4.016 3.960 -0.001 0.000 0.216 247 G HA3 0.056 4.016 3.960 -0.001 0.000 0.216 247 G C 0.137 175.176 174.900 0.232 0.000 1.126 247 G CA -0.164 45.066 45.100 0.218 0.000 0.778 247 G HN 0.641 nan 8.290 nan 0.000 0.543 248 F N 1.470 121.479 119.950 0.099 0.000 2.439 248 F HA 0.414 4.941 4.527 -0.001 0.000 0.356 248 F C 1.148 177.001 175.800 0.087 0.000 1.161 248 F CA -1.461 56.581 58.000 0.071 0.000 1.151 248 F CB 0.640 39.651 39.000 0.019 0.000 1.222 248 F HN 0.106 nan 8.300 nan 0.000 0.558 249 Y N 4.977 125.132 120.300 -0.241 0.000 2.314 249 Y HA 0.394 4.944 4.550 -0.001 0.000 0.294 249 Y C 0.894 176.692 175.900 -0.169 0.000 1.119 249 Y CA 0.807 58.821 58.100 -0.145 0.000 1.179 249 Y CB -0.032 38.341 38.460 -0.145 0.000 1.025 249 Y HN 0.517 nan 8.280 nan 0.000 0.541 250 G N -1.265 107.184 108.800 -0.585 0.000 2.489 250 G HA2 0.411 4.370 3.960 -0.001 0.000 0.305 250 G HA3 0.411 4.370 3.960 -0.001 0.000 0.305 250 G C -1.744 172.915 174.900 -0.402 0.000 1.311 250 G CA -0.268 44.561 45.100 -0.451 0.000 0.813 250 G HN 0.171 nan 8.290 nan 0.000 0.480 251 S N -1.397 114.218 115.700 -0.143 0.000 2.541 251 S HA 0.659 5.128 4.470 -0.001 0.000 0.271 251 S C -1.120 173.468 174.600 -0.021 0.000 1.133 251 S CA -0.636 57.542 58.200 -0.036 0.000 0.876 251 S CB 1.321 64.614 63.200 0.155 0.000 1.105 251 S HN 0.653 nan 8.310 nan 0.000 0.470 252 L N 3.806 125.019 121.223 -0.016 0.000 2.261 252 L HA 0.452 4.792 4.340 -0.001 0.000 0.289 252 L C -0.416 176.466 176.870 0.019 0.000 1.059 252 L CA -0.691 54.145 54.840 -0.006 0.000 0.816 252 L CB 0.939 42.987 42.059 -0.019 0.000 1.191 252 L HN 0.538 nan 8.230 nan 0.000 0.431 253 L N 8.086 129.330 121.223 0.035 0.000 2.312 253 L HA 0.455 4.795 4.340 -0.001 0.000 0.287 253 L C -2.232 174.674 176.870 0.059 0.000 1.091 253 L CA -1.244 53.632 54.840 0.060 0.000 0.846 253 L CB 0.260 42.350 42.059 0.052 0.000 1.219 253 L HN 0.260 nan 8.230 nan 0.000 0.439 254 P HA 0.310 nan 4.420 nan 0.000 0.343 254 P C -0.902 176.433 177.300 0.059 0.000 1.358 254 P CA -0.386 62.776 63.100 0.104 0.000 0.802 254 P CB 0.668 32.451 31.700 0.138 0.000 1.886 255 S N 0.167 115.877 115.700 0.016 0.000 2.060 255 S HA 0.240 4.709 4.470 -0.001 0.000 0.156 255 S C -1.903 172.459 174.600 -0.397 0.000 1.690 255 S CA -0.850 57.260 58.200 -0.150 0.000 1.238 255 S CB 0.382 63.549 63.200 -0.054 0.000 1.150 255 S HN 0.381 nan 8.310 nan 0.000 0.437 256 P HA -0.157 nan 4.420 nan 0.000 0.220 256 P C 0.966 177.862 177.300 -0.674 0.000 1.148 256 P CA 1.254 63.604 63.100 -1.250 0.000 0.803 256 P CB 0.078 30.678 31.700 -1.832 0.000 0.782 257 D N 0.427 120.401 120.400 -0.710 0.000 2.117 257 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 257 D C 1.986 178.038 176.300 -0.413 0.000 0.987 257 D CA 0.935 54.304 54.000 -1.051 0.000 0.829 257 D CB -1.439 38.342 40.800 -1.697 0.000 0.961 257 D HN 0.071 nan 8.370 nan 0.000 0.460 258 V N 1.345 121.131 119.914 -0.212 0.000 2.295 258 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 258 V C 2.550 178.755 176.094 0.186 0.000 1.049 258 V CA 1.896 64.210 62.300 0.023 0.000 1.024 258 V CB -0.888 30.969 31.823 0.058 0.000 0.648 258 V HN 0.359 nan 8.190 nan 0.000 0.447 259 H N -0.043 119.014 119.070 -0.021 0.000 2.319 259 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 259 H C 2.382 177.836 175.328 0.210 0.000 1.092 259 H CA 1.268 57.372 56.048 0.093 0.000 1.302 259 H CB -0.310 29.508 29.762 0.092 0.000 1.373 259 H HN 0.521 nan 8.280 nan 0.000 0.497 260 G N -0.034 108.931 108.800 0.274 0.000 2.414 260 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.215 260 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.215 260 G C 1.557 176.681 174.900 0.373 0.000 1.188 260 G CA 0.728 45.996 45.100 0.280 0.000 0.783 260 G HN 0.373 nan 8.290 nan 0.000 0.537 261 Y N 1.112 121.560 120.300 0.246 0.000 2.133 261 Y HA 0.024 4.573 4.550 -0.001 0.000 0.287 261 Y C 2.873 178.913 175.900 0.233 0.000 1.134 261 Y CA 2.130 60.383 58.100 0.254 0.000 1.133 261 Y CB -0.192 38.416 38.460 0.248 0.000 0.987 261 Y HN 0.148 nan 8.280 nan 0.000 0.502 262 K N -0.180 120.486 120.400 0.443 0.000 2.057 262 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 262 K C 2.353 179.080 176.600 0.213 0.000 1.049 262 K CA 1.696 58.167 56.287 0.306 0.000 0.931 262 K CB -0.287 32.325 32.500 0.186 0.000 0.714 262 K HN 0.482 nan 8.250 nan 0.000 0.440 263 S N -0.186 115.649 115.700 0.224 0.000 2.368 263 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 263 S C 2.069 176.786 174.600 0.196 0.000 1.030 263 S CA 1.648 59.953 58.200 0.176 0.000 0.999 263 S CB -0.340 62.972 63.200 0.187 0.000 0.844 263 S HN 0.198 nan 8.310 nan 0.000 0.459 264 S N 1.766 117.643 115.700 0.295 0.000 2.368 264 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 264 S C 1.963 176.663 174.600 0.166 0.000 1.030 264 S CA 1.308 59.671 58.200 0.272 0.000 0.999 264 S CB -0.502 62.950 63.200 0.420 0.000 0.844 264 S HN 0.774 nan 8.310 nan 0.000 0.459 265 E N 1.059 121.352 120.200 0.155 0.000 2.051 265 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 265 E C 2.032 178.752 176.600 0.200 0.000 0.991 265 E CA 1.064 57.572 56.400 0.180 0.000 0.799 265 E CB -0.179 29.634 29.700 0.188 0.000 0.748 265 E HN 0.469 nan 8.360 nan 0.000 0.449 266 M N 0.210 119.899 119.600 0.149 0.000 2.159 266 M HA -0.147 4.333 4.480 -0.001 0.000 0.263 266 M C 2.493 178.875 176.300 0.137 0.000 1.063 266 M CA 0.861 56.222 55.300 0.102 0.000 1.110 266 M CB -0.225 32.397 32.600 0.037 0.000 1.374 266 M HN 0.227 nan 8.290 nan 0.000 0.411 267 L N -0.326 120.975 121.223 0.131 0.000 2.046 267 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 267 L C 2.368 179.271 176.870 0.054 0.000 1.077 267 L CA 1.862 56.779 54.840 0.129 0.000 0.747 267 L CB -0.930 41.144 42.059 0.025 0.000 0.896 267 L HN 0.259 nan 8.230 nan 0.000 0.432 268 Y N 0.370 120.581 120.300 -0.149 0.000 2.097 268 Y HA -0.304 4.246 4.550 -0.001 0.000 0.282 268 Y C 2.420 178.316 175.900 -0.007 0.000 1.152 268 Y CA 2.154 60.134 58.100 -0.199 0.000 1.136 268 Y CB -0.350 37.954 38.460 -0.259 0.000 0.975 268 Y HN 0.326 nan 8.280 nan 0.000 0.498 269 N N -0.232 118.489 118.700 0.035 0.000 2.137 269 N HA -0.243 4.496 4.740 -0.001 0.000 0.190 269 N C 1.472 176.995 175.510 0.021 0.000 1.017 269 N CA 1.567 54.620 53.050 0.005 0.000 0.859 269 N CB -0.970 37.586 38.487 0.114 0.000 1.002 269 N HN 0.596 nan 8.380 nan 0.000 0.428 270 W N 1.591 122.805 121.300 -0.143 0.000 2.407 270 W HA 0.027 4.686 4.660 -0.001 0.000 0.305 270 W C 2.027 178.450 176.519 -0.161 0.000 1.196 270 W CA 0.475 57.745 57.345 -0.126 0.000 1.311 270 W CB -0.694 28.703 29.460 -0.105 0.000 1.135 270 W HN -0.206 nan 8.180 nan 0.000 0.514 271 V N 0.934 120.793 119.914 -0.092 0.000 2.379 271 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 271 V C 2.377 178.327 176.094 -0.240 0.000 1.044 271 V CA 2.164 64.318 62.300 -0.243 0.000 1.036 271 V CB -1.274 30.398 31.823 -0.252 0.000 0.664 271 V HN 0.182 nan 8.190 nan 0.000 0.453 272 A N -0.486 122.113 122.820 -0.368 0.000 1.984 272 A HA 0.000 4.320 4.320 -0.001 0.000 0.214 272 A C 1.958 179.421 177.584 -0.201 0.000 1.173 272 A CA 1.007 52.817 52.037 -0.379 0.000 0.673 272 A CB -0.011 18.496 19.000 -0.821 0.000 0.830 272 A HN 0.548 nan 8.150 nan 0.000 0.453 273 K N -1.149 119.169 120.400 -0.137 0.000 2.477 273 K HA 0.157 4.476 4.320 -0.001 0.000 0.208 273 K C -0.288 176.322 176.600 0.017 0.000 1.117 273 K CA 0.440 56.702 56.287 -0.043 0.000 1.039 273 K CB 0.781 33.268 32.500 -0.022 0.000 0.937 273 K HN 0.226 nan 8.250 nan 0.000 0.570 274 D N 1.367 121.803 120.400 0.060 0.000 2.708 274 D HA -0.152 4.488 4.640 -0.001 0.000 0.236 274 D C -1.117 175.278 176.300 0.158 0.000 1.146 274 D CA 0.359 54.459 54.000 0.167 0.000 0.662 274 D CB -0.914 39.943 40.800 0.096 0.000 1.059 274 D HN -0.046 nan 8.370 nan 0.000 0.428 275 V N 1.470 121.462 119.914 0.130 0.000 2.353 275 V HA 0.184 4.303 4.120 -0.001 0.000 0.264 275 V C 0.742 176.768 176.094 -0.113 0.000 1.049 275 V CA -0.571 61.742 62.300 0.023 0.000 0.896 275 V CB 1.397 33.229 31.823 0.015 0.000 1.025 275 V HN 0.153 nan 8.190 nan 0.000 0.475 276 E N 7.028 127.089 120.200 -0.231 0.000 2.383 276 E HA 0.177 4.527 4.350 -0.001 0.000 0.257 276 E C -2.097 174.184 176.600 -0.532 0.000 1.079 276 E CA -1.672 54.404 56.400 -0.540 0.000 0.934 276 E CB 0.779 30.309 29.700 -0.283 0.000 0.978 276 E HN 0.471 nan 8.360 nan 0.000 0.462 277 P HA 0.178 nan 4.420 nan 0.000 0.272 277 P C -2.440 174.656 177.300 -0.340 0.000 1.230 277 P CA -1.153 61.669 63.100 -0.463 0.000 0.788 277 P CB -0.338 31.064 31.700 -0.496 0.000 0.949 278 P HA 0.063 nan 4.420 nan 0.000 0.269 278 P C 0.561 177.783 177.300 -0.130 0.000 1.209 278 P CA -0.066 62.953 63.100 -0.136 0.000 0.776 278 P CB 0.687 32.332 31.700 -0.091 0.000 0.876 279 K N 1.026 121.383 120.400 -0.072 0.000 2.148 279 K HA 0.010 4.329 4.320 -0.001 0.000 0.204 279 K C 0.541 177.192 176.600 0.085 0.000 1.050 279 K CA 1.120 57.390 56.287 -0.028 0.000 0.942 279 K CB -0.297 32.203 32.500 0.000 0.000 0.724 279 K HN 0.567 nan 8.250 nan 0.000 0.446 280 F N 0.358 120.253 119.950 -0.092 0.000 2.557 280 F HA 0.235 4.762 4.527 -0.001 0.000 0.316 280 F C -1.124 174.637 175.800 -0.066 0.000 1.141 280 F CA -0.537 57.419 58.000 -0.074 0.000 0.922 280 F CB 1.995 40.962 39.000 -0.056 0.000 1.194 280 F HN -0.326 nan 8.300 nan 0.000 0.443 281 T N 5.111 119.288 114.554 -0.630 0.000 2.815 281 T HA 0.221 4.571 4.350 -0.001 0.000 0.289 281 T C -1.142 173.111 174.700 -0.746 0.000 1.000 281 T CA -0.525 61.265 62.100 -0.517 0.000 0.958 281 T CB 1.239 69.941 68.868 -0.277 0.000 0.944 281 T HN 0.656 nan 8.240 nan 0.000 0.442 282 E N 3.346 123.152 120.200 -0.657 0.000 2.145 282 E HA 0.486 4.835 4.350 -0.001 0.000 0.270 282 E C -0.979 175.505 176.600 -0.193 0.000 0.906 282 E CA -0.689 55.426 56.400 -0.475 0.000 0.761 282 E CB 0.956 30.434 29.700 -0.369 0.000 1.116 282 E HN 0.310 nan 8.360 nan 0.000 0.408 283 V N 4.552 124.406 119.914 -0.100 0.000 2.406 283 V HA 0.117 4.236 4.120 -0.001 0.000 0.272 283 V C 1.229 177.352 176.094 0.048 0.000 1.043 283 V CA 0.052 62.359 62.300 0.012 0.000 0.915 283 V CB 1.060 32.953 31.823 0.116 0.000 0.988 283 V HN 0.932 nan 8.190 nan 0.000 0.466 284 T N -0.471 114.099 114.554 0.026 0.000 3.022 284 T HA 0.074 4.423 4.350 -0.001 0.000 0.250 284 T C 0.383 175.101 174.700 0.030 0.000 1.060 284 T CA -0.396 61.721 62.100 0.029 0.000 1.013 284 T CB -0.149 68.727 68.868 0.015 0.000 0.982 284 T HN 0.574 nan 8.240 nan 0.000 0.508 285 D N 1.976 122.394 120.400 0.030 0.000 2.583 285 D HA 0.306 4.945 4.640 -0.001 0.000 0.232 285 D C -0.296 176.019 176.300 0.025 0.000 1.128 285 D CA 0.373 54.386 54.000 0.021 0.000 0.859 285 D CB 1.220 42.027 40.800 0.013 0.000 1.169 285 D HN 0.239 nan 8.370 nan 0.000 0.481 286 V N 2.326 122.250 119.914 0.016 0.000 3.023 286 V HA 0.489 4.608 4.120 -0.001 0.000 0.294 286 V C -1.623 174.477 176.094 0.010 0.000 1.324 286 V CA -0.659 61.650 62.300 0.016 0.000 0.979 286 V CB 2.400 34.232 31.823 0.014 0.000 1.093 286 V HN 0.346 nan 8.190 nan 0.000 0.434 287 V N 6.786 126.706 119.914 0.011 0.000 2.851 287 V HA 0.647 4.766 4.120 -0.001 0.000 0.307 287 V C -1.171 174.928 176.094 0.008 0.000 1.129 287 V CA -0.698 61.607 62.300 0.009 0.000 0.932 287 V CB 2.025 33.853 31.823 0.008 0.000 1.024 287 V HN 1.120 nan 8.190 nan 0.000 0.426 288 L N 7.979 129.204 121.223 0.003 0.000 2.313 288 L HA 0.596 4.936 4.340 -0.001 0.000 0.282 288 L C -0.175 176.689 176.870 -0.010 0.000 1.092 288 L CA 0.403 55.237 54.840 -0.010 0.000 0.831 288 L CB 0.721 42.776 42.059 -0.008 0.000 1.159 288 L HN 0.646 nan 8.230 nan 0.000 0.442 289 I N 2.562 123.126 120.570 -0.009 0.000 2.412 289 I HA 0.823 4.992 4.170 -0.001 0.000 0.296 289 I C -0.053 176.033 176.117 -0.052 0.000 0.987 289 I CA -0.203 61.112 61.300 0.026 0.000 1.180 289 I CB 1.870 39.934 38.000 0.106 0.000 1.340 289 I HN 0.713 nan 8.210 nan 0.000 0.455 290 T N 1.430 115.965 114.554 -0.031 0.000 2.716 290 T HA 0.475 4.824 4.350 -0.001 0.000 0.286 290 T C 0.846 175.565 174.700 0.033 0.000 1.052 290 T CA -0.903 61.098 62.100 -0.165 0.000 1.024 290 T CB 1.716 70.379 68.868 -0.342 0.000 1.349 290 T HN 0.698 nan 8.240 nan 0.000 0.525 291 R N 0.274 120.766 120.500 -0.014 0.000 2.127 291 R HA -0.077 4.263 4.340 -0.001 0.000 0.238 291 R C 1.414 177.877 176.300 0.272 0.000 1.134 291 R CA 1.965 58.157 56.100 0.154 0.000 0.975 291 R CB -0.350 30.000 30.300 0.083 0.000 0.865 291 R HN 0.621 nan 8.270 nan 0.000 0.447 292 D N -0.045 120.435 120.400 0.134 0.000 2.234 292 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 292 D C 0.976 177.308 176.300 0.055 0.000 0.962 292 D CA 1.002 55.055 54.000 0.088 0.000 0.855 292 D CB -0.072 40.758 40.800 0.051 0.000 0.951 292 D HN 0.379 nan 8.370 nan 0.000 0.500 293 N N 0.257 119.005 118.700 0.079 0.000 2.159 293 N HA -0.052 4.687 4.740 -0.001 0.000 0.217 293 N C 1.365 176.877 175.510 0.004 0.000 1.223 293 N CA -0.310 52.746 53.050 0.010 0.000 0.896 293 N CB -0.740 37.756 38.487 0.015 0.000 1.064 293 N HN 0.176 nan 8.380 nan 0.000 0.518 294 F N 1.412 121.350 119.950 -0.020 0.000 2.126 294 F HA 0.169 4.695 4.527 -0.001 0.000 0.299 294 F C 1.834 177.632 175.800 -0.004 0.000 1.096 294 F CA 0.894 58.887 58.000 -0.011 0.000 1.255 294 F CB -0.439 38.559 39.000 -0.003 0.000 0.997 294 F HN -0.128 nan 8.300 nan 0.000 0.479 295 K N 0.622 120.486 120.400 -0.893 0.000 2.032 295 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 295 K C 2.259 178.713 176.600 -0.243 0.000 1.048 295 K CA 1.901 57.836 56.287 -0.585 0.000 0.927 295 K CB -0.471 31.639 32.500 -0.650 0.000 0.712 295 K HN 0.635 nan 8.250 nan 0.000 0.441 296 E N 1.078 121.159 120.200 -0.199 0.000 2.051 296 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 296 E C 1.656 178.220 176.600 -0.060 0.000 0.991 296 E CA 1.157 57.495 56.400 -0.104 0.000 0.799 296 E CB 0.105 29.755 29.700 -0.083 0.000 0.748 296 E HN 0.170 nan 8.360 nan 0.000 0.449 297 E N 0.749 120.925 120.200 -0.040 0.000 2.106 297 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 297 E C 2.392 178.991 176.600 -0.002 0.000 0.984 297 E CA 0.757 57.152 56.400 -0.008 0.000 0.806 297 E CB -0.206 29.503 29.700 0.017 0.000 0.750 297 E HN 0.421 nan 8.360 nan 0.000 0.458 298 L N 0.664 121.891 121.223 0.007 0.000 2.093 298 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 298 L C 2.515 179.386 176.870 0.001 0.000 1.085 298 L CA 1.027 55.877 54.840 0.018 0.000 0.755 298 L CB -0.250 41.839 42.059 0.050 0.000 0.904 298 L HN 0.038 nan 8.230 nan 0.000 0.435 299 E N 0.820 121.008 120.200 -0.019 0.000 2.106 299 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 299 E C 2.071 178.664 176.600 -0.012 0.000 0.984 299 E CA 1.199 57.590 56.400 -0.017 0.000 0.806 299 E CB -0.031 29.649 29.700 -0.034 0.000 0.750 299 E HN 0.320 nan 8.360 nan 0.000 0.458 300 K N 0.075 120.464 120.400 -0.018 0.000 2.283 300 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 300 K C 1.790 178.381 176.600 -0.015 0.000 1.048 300 K CA 1.059 57.336 56.287 -0.016 0.000 0.948 300 K CB 0.068 32.556 32.500 -0.019 0.000 0.742 300 K HN -0.103 nan 8.250 nan 0.000 0.458 301 K N -0.478 119.913 120.400 -0.015 0.000 2.374 301 K HA 0.047 4.367 4.320 -0.001 0.000 0.196 301 K C 0.270 176.861 176.600 -0.016 0.000 1.023 301 K CA 0.641 56.910 56.287 -0.030 0.000 1.103 301 K CB 0.533 33.005 32.500 -0.047 0.000 0.848 301 K HN 0.465 nan 8.250 nan 0.000 0.528 302 G N 1.442 110.253 108.800 0.018 0.000 2.143 302 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.249 302 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.249 302 G C 0.310 175.282 174.900 0.121 0.000 0.981 302 G CA 0.219 45.362 45.100 0.072 0.000 0.665 302 G HN 0.287 nan 8.290 nan 0.000 0.528 303 L N 0.952 122.217 121.223 0.070 0.000 3.017 303 L HA 0.473 4.812 4.340 -0.001 0.000 0.255 303 L C 1.707 178.613 176.870 0.060 0.000 1.247 303 L CA -0.358 54.532 54.840 0.084 0.000 1.038 303 L CB 0.136 42.213 42.059 0.030 0.000 1.380 303 L HN 0.310 nan 8.230 nan 0.000 0.548 304 G N 0.398 109.224 108.800 0.044 0.000 2.382 304 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.239 304 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.239 304 G C 1.194 176.109 174.900 0.025 0.000 0.948 304 G CA 0.360 45.473 45.100 0.022 0.000 0.908 304 G HN 0.502 nan 8.290 nan 0.000 0.415 305 G N 0.886 109.690 108.800 0.006 0.000 2.601 305 G HA2 0.388 4.348 3.960 -0.001 0.000 0.214 305 G HA3 0.388 4.348 3.960 -0.001 0.000 0.214 305 G C 1.109 176.021 174.900 0.020 0.000 1.132 305 G CA 1.545 46.654 45.100 0.016 0.000 0.761 305 G HN 2.144 nan 8.290 nan 0.000 0.550 306 K N 0.000 120.407 120.400 0.012 0.000 2.780 306 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 306 K CA 0.000 56.293 56.287 0.010 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