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 1mpg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.061 176.300 -0.398 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.442 32.600 -0.263 0.000 1.302 2 Y N 1.365 121.688 120.300 0.039 0.000 2.509 2 Y HA 0.660 5.212 4.550 0.003 0.000 0.341 2 Y C 0.184 176.068 175.900 -0.027 0.000 1.038 2 Y CA -0.806 57.300 58.100 0.011 0.000 1.089 2 Y CB 1.702 40.171 38.460 0.015 0.000 1.241 2 Y HN 0.049 nan 8.280 nan 0.000 0.468 3 T N 0.915 115.510 114.554 0.069 0.000 2.881 3 T HA 0.812 5.175 4.350 0.022 0.000 0.290 3 T C -1.192 173.479 174.700 -0.047 0.000 1.000 3 T CA -0.793 61.233 62.100 -0.123 0.000 0.978 3 T CB 0.849 69.556 68.868 -0.269 0.000 0.997 3 T HN 0.515 nan 8.240 nan 0.000 0.443 4 L N 2.962 124.160 121.223 -0.043 0.000 2.381 4 L HA 0.592 4.945 4.340 0.022 0.000 0.268 4 L C 0.169 177.062 176.870 0.038 0.000 0.997 4 L CA -1.088 53.776 54.840 0.040 0.000 0.818 4 L CB 2.114 44.244 42.059 0.118 0.000 1.310 4 L HN 0.746 nan 8.230 nan 0.000 0.416 5 N N 1.266 120.002 118.700 0.060 0.000 2.489 5 N HA 0.428 5.181 4.740 0.022 0.000 0.284 5 N C -1.623 174.035 175.510 0.248 0.000 1.158 5 N CA -0.408 52.677 53.050 0.057 0.000 0.965 5 N CB 2.082 40.592 38.487 0.038 0.000 1.195 5 N HN 0.570 nan 8.380 nan 0.000 0.506 6 W N 1.562 122.980 121.300 0.198 0.000 3.031 6 W HA 0.418 5.090 4.660 0.020 0.000 0.337 6 W C -1.212 175.374 176.519 0.112 0.000 1.187 6 W CA -0.996 56.460 57.345 0.184 0.000 1.166 6 W CB 0.306 29.923 29.460 0.261 0.000 1.437 6 W HN 0.318 nan 8.180 nan 0.000 0.551 7 Q N 3.006 123.025 119.800 0.366 0.000 2.303 7 Q HA 0.527 4.880 4.340 0.022 0.000 0.257 7 Q C -2.496 173.661 176.000 0.261 0.000 0.941 7 Q CA -2.185 53.686 55.803 0.114 0.000 0.931 7 Q CB 1.512 30.277 28.738 0.046 0.000 1.215 7 Q HN 0.203 nan 8.270 nan 0.000 0.437 8 P HA 0.171 nan 4.420 nan 0.000 0.272 8 P C -2.576 174.780 177.300 0.093 0.000 1.223 8 P CA -0.851 62.380 63.100 0.218 0.000 0.784 8 P CB 0.379 32.138 31.700 0.098 0.000 0.923 9 P HA 0.252 nan 4.420 nan 0.000 0.282 9 P C -1.724 175.654 177.300 0.130 0.000 1.259 9 P CA -0.257 62.933 63.100 0.150 0.000 0.826 9 P CB 0.860 32.598 31.700 0.064 0.000 1.064 10 Y N 0.414 120.731 120.300 0.029 0.000 2.354 10 Y HA 0.267 4.831 4.550 0.023 0.000 0.330 10 Y C -0.781 174.984 175.900 -0.225 0.000 1.011 10 Y CA -0.929 56.998 58.100 -0.287 0.000 1.099 10 Y CB 1.382 39.377 38.460 -0.774 0.000 1.179 10 Y HN 0.229 nan 8.280 nan 0.000 0.442 11 D N 5.015 125.333 120.400 -0.136 0.000 2.494 11 D HA 0.051 4.704 4.640 0.022 0.000 0.217 11 D C 0.216 176.581 176.300 0.108 0.000 1.153 11 D CA -0.018 54.003 54.000 0.034 0.000 0.954 11 D CB 0.123 40.899 40.800 -0.039 0.000 1.034 11 D HN 0.742 nan 8.370 nan 0.000 0.518 12 W N 1.719 123.168 121.300 0.248 0.000 2.402 12 W HA -0.115 4.558 4.660 0.022 0.000 0.286 12 W C 2.631 179.220 176.519 0.117 0.000 1.221 12 W CA 0.366 57.797 57.345 0.143 0.000 1.257 12 W CB -0.038 29.393 29.460 -0.047 0.000 1.120 12 W HN 0.305 nan 8.180 nan 0.000 0.551 13 S N -0.719 115.173 115.700 0.320 0.000 2.368 13 S HA -0.244 4.239 4.470 0.022 0.000 0.224 13 S C 1.496 176.204 174.600 0.181 0.000 1.029 13 S CA 1.571 59.904 58.200 0.223 0.000 0.988 13 S CB -0.638 62.678 63.200 0.192 0.000 0.838 13 S HN 0.436 nan 8.310 nan 0.000 0.462 14 W N 1.412 122.725 121.300 0.022 0.000 2.379 14 W HA -0.104 4.569 4.660 0.022 0.000 0.307 14 W C 2.156 178.641 176.519 -0.057 0.000 1.200 14 W CA 1.845 59.155 57.345 -0.058 0.000 1.297 14 W CB -0.567 28.793 29.460 -0.166 0.000 1.140 14 W HN 0.349 nan 8.180 nan 0.000 0.507 15 M N 0.604 120.185 119.600 -0.031 0.000 2.065 15 M HA -0.178 4.315 4.480 0.022 0.000 0.259 15 M C 1.997 178.241 176.300 -0.093 0.000 1.069 15 M CA 2.047 57.216 55.300 -0.218 0.000 1.110 15 M CB -1.144 31.419 32.600 -0.063 0.000 1.328 15 M HN 0.136 nan 8.290 nan 0.000 0.405 16 L N -0.799 120.486 121.223 0.103 0.000 2.131 16 L HA -0.074 4.279 4.340 0.022 0.000 0.210 16 L C 2.476 179.371 176.870 0.042 0.000 1.092 16 L CA 1.117 56.052 54.840 0.157 0.000 0.759 16 L CB -1.560 40.626 42.059 0.211 0.000 0.903 16 L HN 0.562 nan 8.230 nan 0.000 0.435 17 G N -0.235 108.537 108.800 -0.048 0.000 2.418 17 G HA2 -0.321 3.652 3.960 0.022 0.000 0.217 17 G HA3 -0.321 3.652 3.960 0.022 0.000 0.217 17 G C 1.482 176.286 174.900 -0.160 0.000 1.158 17 G CA 0.559 45.605 45.100 -0.090 0.000 0.771 17 G HN 0.274 nan 8.290 nan 0.000 0.545 18 F N 1.302 120.939 119.950 -0.522 0.000 2.069 18 F HA -0.057 4.483 4.527 0.021 0.000 0.298 18 F C 2.505 178.159 175.800 -0.243 0.000 1.113 18 F CA 1.499 59.179 58.000 -0.533 0.000 1.214 18 F CB -0.229 38.165 39.000 -1.009 0.000 0.978 18 F HN 0.042 nan 8.300 nan 0.000 0.474 19 L N -0.292 120.983 121.223 0.087 0.000 2.141 19 L HA -0.163 4.190 4.340 0.022 0.000 0.209 19 L C 2.749 179.665 176.870 0.077 0.000 1.094 19 L CA 0.976 55.887 54.840 0.118 0.000 0.763 19 L CB -1.224 40.938 42.059 0.172 0.000 0.908 19 L HN 0.260 nan 8.230 nan 0.000 0.437 20 A N 0.272 123.116 122.820 0.041 0.000 1.902 20 A HA -0.144 4.189 4.320 0.022 0.000 0.217 20 A C 2.560 180.122 177.584 -0.036 0.000 1.181 20 A CA 1.651 53.699 52.037 0.018 0.000 0.623 20 A CB -0.644 18.358 19.000 0.003 0.000 0.818 20 A HN 0.380 nan 8.150 nan 0.000 0.443 21 A N -0.303 122.458 122.820 -0.099 0.000 1.933 21 A HA -0.134 4.199 4.320 0.022 0.000 0.218 21 A C 2.164 179.670 177.584 -0.131 0.000 1.175 21 A CA 1.528 53.486 52.037 -0.131 0.000 0.628 21 A CB -0.334 18.547 19.000 -0.198 0.000 0.814 21 A HN 0.544 nan 8.150 nan 0.000 0.444 22 R N -0.515 119.899 120.500 -0.144 0.000 2.334 22 R HA 0.335 4.688 4.340 0.022 0.000 0.216 22 R C 0.633 176.934 176.300 0.003 0.000 0.905 22 R CA 0.291 56.336 56.100 -0.092 0.000 1.064 22 R CB -0.038 30.178 30.300 -0.139 0.000 1.046 22 R HN 0.402 nan 8.270 nan 0.000 0.508 23 A N 1.503 124.339 122.820 0.027 0.000 2.548 23 A HA 0.125 4.459 4.320 0.022 0.000 0.247 23 A C 0.290 177.909 177.584 0.057 0.000 1.067 23 A CA 0.018 52.097 52.037 0.069 0.000 0.757 23 A CB 0.255 19.291 19.000 0.060 0.000 0.996 23 A HN 0.020 nan 8.150 nan 0.000 0.504 24 V N 4.254 124.222 119.914 0.091 0.000 2.432 24 V HA 0.126 4.259 4.120 0.022 0.000 0.271 24 V C 0.849 176.990 176.094 0.079 0.000 1.046 24 V CA -0.219 62.140 62.300 0.098 0.000 0.945 24 V CB 0.961 32.884 31.823 0.166 0.000 0.992 24 V HN 0.948 nan 8.190 nan 0.000 0.471 25 S N 3.943 119.670 115.700 0.044 0.000 2.552 25 S HA 0.132 4.615 4.470 0.022 0.000 0.289 25 S C 1.233 175.846 174.600 0.022 0.000 1.304 25 S CA 0.464 58.673 58.200 0.016 0.000 1.063 25 S CB 0.573 63.773 63.200 -0.001 0.000 0.848 25 S HN 1.079 nan 8.310 nan 0.000 0.499 26 S N 0.138 115.825 115.700 -0.020 0.000 2.361 26 S HA -0.180 4.303 4.470 0.022 0.000 0.247 26 S C 1.101 175.750 174.600 0.083 0.000 1.218 26 S CA 1.196 59.375 58.200 -0.036 0.000 1.502 26 S CB -1.220 61.977 63.200 -0.005 0.000 1.893 26 S HN 0.533 nan 8.310 nan 0.000 0.610 27 V N 0.618 120.625 119.914 0.155 0.000 2.627 27 V HA 0.199 4.332 4.120 0.022 0.000 0.239 27 V C 0.814 177.083 176.094 0.291 0.000 1.077 27 V CA 1.085 63.544 62.300 0.265 0.000 1.103 27 V CB 0.053 32.028 31.823 0.253 0.000 0.802 27 V HN 0.456 nan 8.190 nan 0.000 0.482 28 E N -0.325 119.978 120.200 0.172 0.000 2.244 28 E HA 0.578 4.942 4.350 0.022 0.000 0.266 28 E C -1.133 175.487 176.600 0.033 0.000 0.914 28 E CA -0.336 56.107 56.400 0.072 0.000 0.794 28 E CB 2.057 31.777 29.700 0.035 0.000 1.210 28 E HN 0.146 nan 8.360 nan 0.000 0.414 29 T N 1.187 115.714 114.554 -0.045 0.000 2.890 29 T HA 0.358 4.721 4.350 0.022 0.000 0.295 29 T C -0.928 173.681 174.700 -0.151 0.000 0.993 29 T CA -0.596 61.491 62.100 -0.023 0.000 0.979 29 T CB 0.894 69.844 68.868 0.137 0.000 0.967 29 T HN 0.145 nan 8.240 nan 0.000 0.441 30 V N 2.353 122.194 119.914 -0.122 0.000 2.495 30 V HA 0.948 5.081 4.120 0.022 0.000 0.298 30 V C 0.104 176.062 176.094 -0.226 0.000 1.031 30 V CA -0.725 61.508 62.300 -0.112 0.000 0.871 30 V CB 1.330 33.208 31.823 0.092 0.000 0.988 30 V HN 1.079 nan 8.190 nan 0.000 0.432 31 A N 2.494 125.059 122.820 -0.425 0.000 2.483 31 A HA 0.708 5.042 4.320 0.022 0.000 0.286 31 A C 0.429 177.892 177.584 -0.202 0.000 1.207 31 A CA -0.402 51.410 52.037 -0.375 0.000 0.764 31 A CB 1.149 19.758 19.000 -0.652 0.000 1.341 31 A HN 0.652 nan 8.150 nan 0.000 0.428 32 D N 0.223 120.565 120.400 -0.096 0.000 2.178 32 D HA -0.095 4.558 4.640 0.022 0.000 0.201 32 D C 1.921 178.223 176.300 0.004 0.000 0.980 32 D CA 2.338 56.331 54.000 -0.011 0.000 0.842 32 D CB 0.069 40.880 40.800 0.018 0.000 0.948 32 D HN 0.506 nan 8.370 nan 0.000 0.472 33 S N -1.674 114.025 115.700 -0.002 0.000 2.523 33 S HA 0.173 4.657 4.470 0.022 0.000 0.217 33 S C 0.198 174.857 174.600 0.097 0.000 0.996 33 S CA -0.581 57.647 58.200 0.047 0.000 0.921 33 S CB -0.042 63.220 63.200 0.102 0.000 0.829 33 S HN 0.383 nan 8.310 nan 0.000 0.495 34 Y N -1.776 118.525 120.300 0.002 0.000 2.750 34 Y HA 0.730 5.294 4.550 0.024 0.000 0.335 34 Y C -1.707 174.290 175.900 0.161 0.000 1.252 34 Y CA -2.251 55.861 58.100 0.020 0.000 1.064 34 Y CB 0.564 39.026 38.460 0.003 0.000 1.321 34 Y HN 0.028 nan 8.280 nan 0.000 0.451 35 Y N 1.507 121.946 120.300 0.232 0.000 2.421 35 Y HA 0.877 5.439 4.550 0.020 0.000 0.339 35 Y C -1.417 174.711 175.900 0.379 0.000 0.996 35 Y CA -0.797 57.454 58.100 0.252 0.000 1.046 35 Y CB 1.778 40.489 38.460 0.418 0.000 1.226 35 Y HN 1.104 nan 8.280 nan 0.000 0.445 36 A N 6.565 129.257 122.820 -0.213 0.000 2.475 36 A HA 0.964 5.297 4.320 0.022 0.000 0.301 36 A C -1.418 175.974 177.584 -0.319 0.000 1.059 36 A CA -0.915 51.058 52.037 -0.107 0.000 0.710 36 A CB 1.758 20.848 19.000 0.150 0.000 1.288 36 A HN 0.948 nan 8.150 nan 0.000 0.408 37 R N -0.202 120.151 120.500 -0.244 0.000 2.712 37 R HA 0.681 5.034 4.340 0.022 0.000 0.272 37 R C -0.524 175.592 176.300 -0.306 0.000 1.032 37 R CA -0.142 55.846 56.100 -0.187 0.000 0.874 37 R CB 0.852 31.115 30.300 -0.061 0.000 1.256 37 R HN 0.942 nan 8.270 nan 0.000 0.468 38 S N 1.032 116.601 115.700 -0.219 0.000 2.593 38 S HA 0.596 5.079 4.470 0.022 0.000 0.269 38 S C -0.191 174.406 174.600 -0.004 0.000 1.334 38 S CA -0.612 57.491 58.200 -0.161 0.000 1.015 38 S CB 1.041 64.276 63.200 0.057 0.000 0.912 38 S HN 0.579 nan 8.310 nan 0.000 0.541 39 L N 0.301 121.539 121.223 0.024 0.000 2.545 39 L HA 0.746 5.100 4.340 0.022 0.000 0.258 39 L C -1.178 175.751 176.870 0.098 0.000 0.942 39 L CA -0.407 54.476 54.840 0.072 0.000 0.855 39 L CB 1.501 43.591 42.059 0.052 0.000 1.374 39 L HN 1.135 nan 8.230 nan 0.000 0.411 40 A N 3.866 126.760 122.820 0.123 0.000 2.356 40 A HA 0.845 5.179 4.320 0.022 0.000 0.310 40 A C -1.616 176.047 177.584 0.133 0.000 1.075 40 A CA -0.509 51.608 52.037 0.133 0.000 0.746 40 A CB 1.868 20.950 19.000 0.136 0.000 1.221 40 A HN 0.610 nan 8.150 nan 0.000 0.443 41 V N 3.345 123.350 119.914 0.151 0.000 2.385 41 V HA 0.608 4.741 4.120 0.022 0.000 0.277 41 V C 0.998 177.195 176.094 0.170 0.000 1.012 41 V CA 0.625 63.016 62.300 0.152 0.000 0.832 41 V CB 0.101 32.014 31.823 0.150 0.000 1.028 41 V HN 2.157 nan 8.190 nan 0.000 0.436 42 G N 4.681 113.545 108.800 0.106 0.000 2.565 42 G HA2 -0.250 3.723 3.960 0.022 0.000 0.295 42 G HA3 -0.250 3.723 3.960 0.022 0.000 0.295 42 G C 0.619 175.519 174.900 0.000 0.000 1.165 42 G CA 0.560 45.693 45.100 0.054 0.000 0.977 42 G HN 0.539 nan 8.290 nan 0.000 0.546 43 E N 0.468 120.593 120.200 -0.126 0.000 2.479 43 E HA 0.184 4.547 4.350 0.022 0.000 0.193 43 E C 0.134 176.580 176.600 -0.255 0.000 1.049 43 E CA 0.180 56.451 56.400 -0.216 0.000 0.870 43 E CB 0.133 29.652 29.700 -0.302 0.000 0.944 43 E HN 0.459 nan 8.360 nan 0.000 0.492 44 Y N 0.974 121.300 120.300 0.043 0.000 2.316 44 Y HA 0.301 4.871 4.550 0.033 0.000 0.331 44 Y C 0.775 176.708 175.900 0.055 0.000 1.083 44 Y CA -0.038 58.089 58.100 0.046 0.000 1.206 44 Y CB 0.777 39.261 38.460 0.040 0.000 1.195 44 Y HN -0.313 nan 8.280 nan 0.000 0.497 45 R N 1.458 122.081 120.500 0.206 0.000 2.771 45 R HA 0.827 5.180 4.340 0.022 0.000 0.274 45 R C -0.309 176.081 176.300 0.151 0.000 0.987 45 R CA -0.914 55.277 56.100 0.152 0.000 0.908 45 R CB 2.506 32.879 30.300 0.123 0.000 1.213 45 R HN 0.888 nan 8.270 nan 0.000 0.468 46 G N 0.206 109.072 108.800 0.111 0.000 2.356 46 G HA2 0.328 4.302 3.960 0.022 0.000 0.281 46 G HA3 0.328 4.302 3.960 0.022 0.000 0.281 46 G C -1.884 172.976 174.900 -0.066 0.000 1.246 46 G CA -0.548 44.606 45.100 0.090 0.000 0.889 46 G HN 0.321 nan 8.290 nan 0.000 0.486 47 V N 0.181 119.970 119.914 -0.209 0.000 2.540 47 V HA 0.670 4.803 4.120 0.022 0.000 0.302 47 V C -0.172 175.779 176.094 -0.239 0.000 1.035 47 V CA -0.672 61.385 62.300 -0.407 0.000 0.873 47 V CB 1.472 32.818 31.823 -0.794 0.000 0.992 47 V HN 0.685 nan 8.190 nan 0.000 0.428 48 V N 3.340 123.157 119.914 -0.162 0.000 2.483 48 V HA 0.622 4.756 4.120 0.022 0.000 0.295 48 V C 0.098 176.189 176.094 -0.005 0.000 1.035 48 V CA -0.278 62.002 62.300 -0.033 0.000 0.896 48 V CB 2.064 33.917 31.823 0.051 0.000 0.986 48 V HN 0.953 nan 8.190 nan 0.000 0.447 49 T N 3.620 118.198 114.554 0.039 0.000 2.841 49 T HA 0.702 5.066 4.350 0.022 0.000 0.285 49 T C -0.280 174.512 174.700 0.153 0.000 0.991 49 T CA -0.337 61.811 62.100 0.079 0.000 0.966 49 T CB 1.625 70.467 68.868 -0.043 0.000 0.962 49 T HN 0.926 nan 8.240 nan 0.000 0.438 50 A N 3.854 126.823 122.820 0.249 0.000 2.287 50 A HA 0.806 5.139 4.320 0.022 0.000 0.317 50 A C -0.450 177.163 177.584 0.048 0.000 1.220 50 A CA -0.670 51.468 52.037 0.169 0.000 0.835 50 A CB 0.147 19.298 19.000 0.251 0.000 1.180 50 A HN 0.877 nan 8.150 nan 0.000 0.500 51 I N 5.179 125.736 120.570 -0.021 0.000 2.420 51 I HA 0.309 4.492 4.170 0.022 0.000 0.282 51 I C -2.284 173.720 176.117 -0.188 0.000 1.019 51 I CA -2.105 59.147 61.300 -0.079 0.000 1.130 51 I CB 2.325 40.309 38.000 -0.026 0.000 1.262 51 I HN 0.462 nan 8.210 nan 0.000 0.454 52 P HA 0.069 nan 4.420 nan 0.000 0.275 52 P C -1.020 176.173 177.300 -0.179 0.000 1.227 52 P CA -0.097 62.667 63.100 -0.561 0.000 0.781 52 P CB 1.524 32.163 31.700 -1.769 0.000 0.906 53 D N 3.707 124.118 120.400 0.018 0.000 2.462 53 D HA 0.113 4.767 4.640 0.022 0.000 0.249 53 D C 1.398 177.711 176.300 0.022 0.000 1.117 53 D CA -0.637 53.366 54.000 0.004 0.000 0.900 53 D CB 0.221 41.050 40.800 0.048 0.000 1.039 53 D HN -0.019 nan 8.370 nan 0.000 0.516 54 I N 2.333 122.975 120.570 0.120 0.000 2.118 54 I HA -0.275 3.908 4.170 0.022 0.000 0.241 54 I C 2.363 178.591 176.117 0.185 0.000 1.070 54 I CA 1.221 62.697 61.300 0.293 0.000 1.327 54 I CB -1.637 36.510 38.000 0.245 0.000 1.034 54 I HN 0.399 nan 8.210 nan 0.000 0.405 55 A N 0.812 123.677 122.820 0.075 0.000 1.908 55 A HA -0.204 4.129 4.320 0.022 0.000 0.218 55 A C 2.560 180.114 177.584 -0.050 0.000 1.181 55 A CA 2.662 54.722 52.037 0.039 0.000 0.627 55 A CB -0.964 18.044 19.000 0.014 0.000 0.818 55 A HN 0.485 nan 8.150 nan 0.000 0.445 56 R N -0.284 120.105 120.500 -0.185 0.000 2.310 56 R HA 0.206 4.559 4.340 0.022 0.000 0.202 56 R C 0.707 176.443 176.300 -0.939 0.000 0.933 56 R CA 1.181 57.023 56.100 -0.431 0.000 1.054 56 R CB -1.886 28.229 30.300 -0.309 0.000 0.985 56 R HN 1.371 nan 8.270 nan 0.000 0.489 57 H N -2.373 116.334 119.070 -0.605 0.000 2.527 57 H HA -0.143 4.426 4.556 0.023 0.000 0.321 57 H C -0.884 173.453 175.328 -1.651 0.000 1.092 57 H CA 0.797 55.919 56.048 -1.544 0.000 1.118 57 H CB -2.957 26.137 29.762 -1.114 0.000 1.536 57 H HN 0.292 nan 8.280 nan 0.000 0.407 58 T N 1.409 115.214 114.554 -1.248 0.000 2.879 58 T HA 0.453 4.817 4.350 0.022 0.000 0.290 58 T C -0.255 174.264 174.700 -0.301 0.000 0.993 58 T CA -0.840 60.868 62.100 -0.654 0.000 0.975 58 T CB 1.757 70.312 68.868 -0.521 0.000 0.981 58 T HN 0.368 nan 8.240 nan 0.000 0.439 59 L N 4.678 125.895 121.223 -0.009 0.000 2.257 59 L HA 0.397 4.751 4.340 0.022 0.000 0.290 59 L C -0.351 176.458 176.870 -0.102 0.000 1.044 59 L CA -0.237 54.658 54.840 0.092 0.000 0.810 59 L CB 0.187 42.379 42.059 0.222 0.000 1.193 59 L HN 0.644 nan 8.230 nan 0.000 0.425 60 H N 6.414 125.470 119.070 -0.024 0.000 2.562 60 H HA 0.373 4.940 4.556 0.019 0.000 0.314 60 H C -0.570 174.779 175.328 0.036 0.000 1.079 60 H CA -0.521 55.526 56.048 -0.002 0.000 1.349 60 H CB 1.449 31.185 29.762 -0.043 0.000 1.432 60 H HN 0.389 nan 8.280 nan 0.000 0.479 61 I N 3.122 123.804 120.570 0.187 0.000 2.378 61 I HA 0.126 4.309 4.170 0.022 0.000 0.291 61 I C 0.402 176.653 176.117 0.223 0.000 0.992 61 I CA -0.561 60.857 61.300 0.197 0.000 1.154 61 I CB 1.124 39.243 38.000 0.199 0.000 1.315 61 I HN 0.566 nan 8.210 nan 0.000 0.448 62 N N 6.462 125.249 118.700 0.144 0.000 2.321 62 N HA 0.706 5.460 4.740 0.022 0.000 0.299 62 N C -1.615 173.948 175.510 0.087 0.000 1.048 62 N CA -0.462 52.651 53.050 0.104 0.000 0.836 62 N CB 1.592 40.089 38.487 0.017 0.000 1.269 62 N HN 0.500 nan 8.380 nan 0.000 0.486 63 L N 1.909 123.199 121.223 0.111 0.000 2.386 63 L HA 0.512 4.865 4.340 0.022 0.000 0.271 63 L C 0.202 177.104 176.870 0.052 0.000 0.993 63 L CA -0.999 53.885 54.840 0.072 0.000 0.819 63 L CB 1.942 44.073 42.059 0.120 0.000 1.294 63 L HN 0.664 nan 8.230 nan 0.000 0.414 64 S N 1.185 116.893 115.700 0.013 0.000 2.614 64 S HA 0.355 4.838 4.470 0.022 0.000 0.265 64 S C 1.270 175.948 174.600 0.130 0.000 1.303 64 S CA -0.045 58.207 58.200 0.085 0.000 1.000 64 S CB 1.537 64.803 63.200 0.111 0.000 0.935 64 S HN 0.737 nan 8.310 nan 0.000 0.551 65 A N 1.815 124.732 122.820 0.161 0.000 1.927 65 A HA -0.020 4.313 4.320 0.022 0.000 0.220 65 A C 2.248 179.905 177.584 0.122 0.000 1.185 65 A CA 2.123 54.235 52.037 0.124 0.000 0.639 65 A CB -1.961 17.107 19.000 0.113 0.000 0.820 65 A HN 1.262 nan 8.150 nan 0.000 0.451 66 G N -0.789 108.103 108.800 0.154 0.000 2.462 66 G HA2 -0.098 3.875 3.960 0.022 0.000 0.220 66 G HA3 -0.098 3.875 3.960 0.022 0.000 0.220 66 G C 1.383 176.385 174.900 0.171 0.000 1.121 66 G CA 1.055 46.261 45.100 0.177 0.000 0.758 66 G HN 0.484 nan 8.290 nan 0.000 0.559 67 L N -0.095 121.188 121.223 0.100 0.000 2.529 67 L HA 0.169 4.522 4.340 0.022 0.000 0.223 67 L C 2.402 179.242 176.870 -0.051 0.000 1.113 67 L CA -0.051 54.810 54.840 0.035 0.000 0.861 67 L CB -0.008 42.074 42.059 0.037 0.000 1.012 67 L HN 0.052 nan 8.230 nan 0.000 0.461 68 E N 0.789 120.981 120.200 -0.013 0.000 2.097 68 E HA -0.211 4.152 4.350 0.022 0.000 0.196 68 E C -0.317 176.214 176.600 -0.115 0.000 1.000 68 E CA 1.489 57.884 56.400 -0.009 0.000 0.804 68 E CB -1.288 28.441 29.700 0.048 0.000 0.740 68 E HN 0.428 nan 8.360 nan 0.000 0.454 69 P HA -0.102 nan 4.420 nan 0.000 0.220 69 P C 1.004 178.054 177.300 -0.417 0.000 1.148 69 P CA 1.074 63.929 63.100 -0.409 0.000 0.803 69 P CB 0.119 31.338 31.700 -0.802 0.000 0.782 70 V N -5.326 114.341 119.914 -0.412 0.000 2.940 70 V HA 0.563 4.696 4.120 0.022 0.000 0.366 70 V C 1.564 177.558 176.094 -0.167 0.000 1.353 70 V CA 0.022 62.176 62.300 -0.242 0.000 1.232 70 V CB -0.656 31.065 31.823 -0.170 0.000 1.278 70 V HN -0.069 nan 8.190 nan 0.000 0.546 71 A N 1.591 124.299 122.820 -0.187 0.000 1.903 71 A HA -0.121 4.212 4.320 0.022 0.000 0.219 71 A C 2.457 179.848 177.584 -0.322 0.000 1.191 71 A CA 2.727 54.589 52.037 -0.291 0.000 0.638 71 A CB -0.794 17.981 19.000 -0.376 0.000 0.823 71 A HN 1.171 nan 8.150 nan 0.000 0.451 72 A N -0.626 122.060 122.820 -0.222 0.000 1.908 72 A HA -0.174 4.159 4.320 0.022 0.000 0.218 72 A C 1.993 179.516 177.584 -0.102 0.000 1.181 72 A CA 2.262 54.206 52.037 -0.156 0.000 0.627 72 A CB -0.479 18.469 19.000 -0.087 0.000 0.818 72 A HN 0.553 nan 8.150 nan 0.000 0.445 73 E N -0.295 119.858 120.200 -0.077 0.000 2.150 73 E HA -0.127 4.237 4.350 0.022 0.000 0.193 73 E C 1.810 178.391 176.600 -0.032 0.000 0.985 73 E CA 1.511 57.890 56.400 -0.035 0.000 0.814 73 E CB -0.803 28.891 29.700 -0.010 0.000 0.752 73 E HN 0.565 nan 8.360 nan 0.000 0.466 74 C N 0.083 119.347 119.300 -0.059 0.000 2.440 74 C HA 0.006 4.479 4.460 0.022 0.000 0.278 74 C C 2.575 177.547 174.990 -0.030 0.000 1.295 74 C CA 0.439 59.435 59.018 -0.037 0.000 1.738 74 C CB -1.079 26.626 27.740 -0.058 0.000 1.987 74 C HN 0.441 nan 8.230 nan 0.000 0.492 75 L N 1.114 122.286 121.223 -0.086 0.000 2.056 75 L HA -0.124 4.229 4.340 0.022 0.000 0.207 75 L C 2.917 179.795 176.870 0.013 0.000 1.078 75 L CA 1.592 56.405 54.840 -0.045 0.000 0.749 75 L CB -0.888 41.105 42.059 -0.110 0.000 0.901 75 L HN 0.314 nan 8.230 nan 0.000 0.433 76 A N 0.377 123.195 122.820 -0.004 0.000 1.902 76 A HA -0.220 4.113 4.320 0.022 0.000 0.217 76 A C 2.333 179.930 177.584 0.022 0.000 1.181 76 A CA 1.718 53.764 52.037 0.015 0.000 0.623 76 A CB -0.346 18.657 19.000 0.005 0.000 0.818 76 A HN 0.321 nan 8.150 nan 0.000 0.443 77 K N -1.046 119.364 120.400 0.017 0.000 2.057 77 K HA -0.079 4.254 4.320 0.022 0.000 0.207 77 K C 2.081 178.684 176.600 0.006 0.000 1.049 77 K CA 1.462 57.755 56.287 0.009 0.000 0.931 77 K CB -0.240 32.270 32.500 0.017 0.000 0.714 77 K HN 0.347 nan 8.250 nan 0.000 0.440 78 M N 0.833 120.472 119.600 0.064 0.000 2.117 78 M HA -0.135 4.358 4.480 0.022 0.000 0.262 78 M C 2.506 178.920 176.300 0.189 0.000 1.065 78 M CA 1.773 57.165 55.300 0.152 0.000 1.114 78 M CB -1.137 31.622 32.600 0.266 0.000 1.361 78 M HN 0.185 nan 8.290 nan 0.000 0.408 79 S N 0.196 115.988 115.700 0.153 0.000 2.382 79 S HA -0.134 4.350 4.470 0.022 0.000 0.228 79 S C 2.027 176.681 174.600 0.090 0.000 1.027 79 S CA 0.982 59.278 58.200 0.161 0.000 0.991 79 S CB -0.467 62.804 63.200 0.117 0.000 0.823 79 S HN 0.481 nan 8.310 nan 0.000 0.469 80 R N 0.101 120.610 120.500 0.014 0.000 2.119 80 R HA 0.187 4.540 4.340 0.022 0.000 0.222 80 R C 2.353 178.571 176.300 -0.137 0.000 1.088 80 R CA 1.017 57.090 56.100 -0.045 0.000 0.984 80 R CB -0.522 29.748 30.300 -0.049 0.000 0.884 80 R HN 0.422 nan 8.270 nan 0.000 0.447 81 L N -0.149 120.937 121.223 -0.229 0.000 2.056 81 L HA -0.041 4.312 4.340 0.022 0.000 0.207 81 L C 1.219 177.739 176.870 -0.582 0.000 1.078 81 L CA 1.788 56.331 54.840 -0.495 0.000 0.749 81 L CB -0.141 41.452 42.059 -0.778 0.000 0.901 81 L HN -0.025 nan 8.230 nan 0.000 0.433 82 F N -0.266 119.650 119.950 -0.057 0.000 2.727 82 F HA 0.213 4.751 4.527 0.020 0.000 0.302 82 F C 0.807 176.606 175.800 -0.002 0.000 1.097 82 F CA -0.151 57.830 58.000 -0.032 0.000 1.330 82 F CB -0.642 38.400 39.000 0.070 0.000 1.084 82 F HN 0.110 nan 8.300 nan 0.000 0.578 83 D N 0.830 121.282 120.400 0.087 0.000 2.689 83 D HA -0.217 4.436 4.640 0.022 0.000 0.237 83 D C 0.979 177.365 176.300 0.144 0.000 1.148 83 D CA 0.339 54.371 54.000 0.054 0.000 0.656 83 D CB -1.065 39.708 40.800 -0.046 0.000 1.050 83 D HN 0.322 nan 8.370 nan 0.000 0.426 84 L N -0.170 121.186 121.223 0.222 0.000 2.275 84 L HA -0.199 4.155 4.340 0.022 0.000 0.215 84 L C 2.583 179.579 176.870 0.210 0.000 1.119 84 L CA 1.441 56.454 54.840 0.288 0.000 0.790 84 L CB -0.452 41.791 42.059 0.306 0.000 0.919 84 L HN 0.336 nan 8.230 nan 0.000 0.443 85 Q N -0.220 119.660 119.800 0.133 0.000 2.297 85 Q HA -0.092 4.261 4.340 0.022 0.000 0.204 85 Q C 1.240 177.271 176.000 0.051 0.000 0.962 85 Q CA 0.532 56.389 55.803 0.091 0.000 0.879 85 Q CB -1.118 27.663 28.738 0.072 0.000 0.947 85 Q HN 0.356 nan 8.270 nan 0.000 0.462 86 C N 2.789 122.107 119.300 0.031 0.000 2.523 86 C HA 0.091 4.564 4.460 0.022 0.000 0.406 86 C C 0.136 175.060 174.990 -0.109 0.000 1.449 86 C CA -0.198 58.776 59.018 -0.074 0.000 1.588 86 C CB -1.218 26.444 27.740 -0.130 0.000 2.514 86 C HN 0.582 nan 8.230 nan 0.000 0.606 87 N N 7.562 126.146 118.700 -0.192 0.000 2.589 87 N HA 0.294 5.047 4.740 0.022 0.000 0.232 87 N C -1.038 174.297 175.510 -0.291 0.000 1.015 87 N CA -2.203 50.742 53.050 -0.174 0.000 0.931 87 N CB 1.313 39.714 38.487 -0.144 0.000 1.150 87 N HN 0.528 nan 8.380 nan 0.000 0.512 88 P HA -0.144 nan 4.420 nan 0.000 0.218 88 P C 0.666 177.804 177.300 -0.271 0.000 1.149 88 P CA 1.125 64.039 63.100 -0.309 0.000 0.817 88 P CB 0.699 32.266 31.700 -0.222 0.000 0.785 89 Q N -0.040 119.645 119.800 -0.192 0.000 2.084 89 Q HA -0.071 4.282 4.340 0.022 0.000 0.202 89 Q C 2.415 178.313 176.000 -0.170 0.000 0.978 89 Q CA 1.353 57.066 55.803 -0.148 0.000 0.844 89 Q CB -0.990 27.689 28.738 -0.098 0.000 0.898 89 Q HN 0.315 nan 8.270 nan 0.000 0.426 90 I N -0.689 119.755 120.570 -0.209 0.000 2.202 90 I HA -0.228 3.955 4.170 0.022 0.000 0.242 90 I C 1.902 177.814 176.117 -0.342 0.000 1.091 90 I CA 0.771 61.949 61.300 -0.203 0.000 1.368 90 I CB -0.270 37.619 38.000 -0.186 0.000 1.058 90 I HN 0.042 nan 8.210 nan 0.000 0.410 91 V N 1.228 120.773 119.914 -0.614 0.000 2.295 91 V HA -0.259 3.874 4.120 0.022 0.000 0.246 91 V C 2.102 177.943 176.094 -0.422 0.000 1.049 91 V CA 1.889 63.694 62.300 -0.824 0.000 1.024 91 V CB -0.842 30.307 31.823 -1.123 0.000 0.648 91 V HN 0.455 nan 8.190 nan 0.000 0.447 92 N N 0.814 119.314 118.700 -0.333 0.000 2.309 92 N HA -0.100 4.654 4.740 0.022 0.000 0.182 92 N C 1.863 177.294 175.510 -0.132 0.000 1.018 92 N CA 1.492 54.410 53.050 -0.220 0.000 0.876 92 N CB -0.405 37.965 38.487 -0.194 0.000 0.972 92 N HN 0.557 nan 8.380 nan 0.000 0.434 93 G N 0.540 109.272 108.800 -0.112 0.000 2.408 93 G HA2 -0.093 3.880 3.960 0.022 0.000 0.217 93 G HA3 -0.093 3.880 3.960 0.022 0.000 0.217 93 G C 1.639 176.543 174.900 0.005 0.000 1.150 93 G CA 0.942 46.014 45.100 -0.046 0.000 0.776 93 G HN 0.419 nan 8.290 nan 0.000 0.542 94 A N 0.486 123.326 122.820 0.034 0.000 1.874 94 A HA 0.269 4.602 4.320 0.022 0.000 0.214 94 A C 2.351 180.028 177.584 0.155 0.000 1.189 94 A CA 0.779 52.904 52.037 0.147 0.000 0.615 94 A CB -0.342 18.864 19.000 0.342 0.000 0.830 94 A HN 0.295 nan 8.150 nan 0.000 0.443 95 L N -0.972 120.307 121.223 0.094 0.000 2.201 95 L HA 0.062 4.415 4.340 0.022 0.000 0.212 95 L C 2.018 178.923 176.870 0.059 0.000 1.105 95 L CA 0.553 55.443 54.840 0.083 0.000 0.775 95 L CB -1.124 40.874 42.059 -0.101 0.000 0.913 95 L HN 0.669 nan 8.230 nan 0.000 0.440 96 G N 0.152 108.957 108.800 0.009 0.000 2.591 96 G HA2 -0.520 3.454 3.960 0.022 0.000 0.298 96 G HA3 -0.520 3.454 3.960 0.022 0.000 0.298 96 G C 1.139 176.030 174.900 -0.015 0.000 1.195 96 G CA 1.593 46.700 45.100 0.011 0.000 0.989 96 G HN 0.305 nan 8.290 nan 0.000 0.551 97 R N -1.013 119.508 120.500 0.036 0.000 2.117 97 R HA 0.134 4.487 4.340 0.022 0.000 0.243 97 R C 2.919 179.231 176.300 0.020 0.000 1.143 97 R CA 2.812 58.936 56.100 0.040 0.000 0.968 97 R CB -1.117 29.234 30.300 0.086 0.000 0.863 97 R HN 1.466 nan 8.270 nan 0.000 0.444 98 L N 0.115 121.354 121.223 0.028 0.000 2.079 98 L HA 0.023 4.376 4.340 0.022 0.000 0.210 98 L C 2.493 179.143 176.870 -0.367 0.000 1.081 98 L CA 2.309 57.107 54.840 -0.070 0.000 0.752 98 L CB -0.595 41.372 42.059 -0.152 0.000 0.896 98 L HN 0.418 nan 8.230 nan 0.000 0.433 99 G N -2.296 106.201 108.800 -0.506 0.000 2.939 99 G HA2 0.088 4.061 3.960 0.022 0.000 0.210 99 G HA3 0.088 4.061 3.960 0.022 0.000 0.210 99 G C 1.550 176.255 174.900 -0.325 0.000 1.160 99 G CA 0.425 45.034 45.100 -0.818 0.000 0.770 99 G HN 0.557 nan 8.290 nan 0.000 0.543 100 A N 1.311 124.028 122.820 -0.172 0.000 1.948 100 A HA 0.128 4.461 4.320 0.022 0.000 0.220 100 A C 2.705 180.265 177.584 -0.040 0.000 1.177 100 A CA 2.262 54.252 52.037 -0.078 0.000 0.636 100 A CB -0.542 18.436 19.000 -0.036 0.000 0.815 100 A HN 0.692 nan 8.150 nan 0.000 0.449 101 A N -1.078 121.731 122.820 -0.019 0.000 1.968 101 A HA 0.056 4.389 4.320 0.022 0.000 0.217 101 A C 1.558 179.146 177.584 0.008 0.000 1.169 101 A CA 0.898 52.946 52.037 0.018 0.000 0.638 101 A CB -0.038 18.995 19.000 0.055 0.000 0.812 101 A HN 0.454 nan 8.150 nan 0.000 0.446 102 R N -0.534 119.968 120.500 0.003 0.000 2.653 102 R HA 0.183 4.536 4.340 0.022 0.000 0.269 102 R C -2.253 174.025 176.300 -0.037 0.000 1.603 102 R CA -1.340 54.728 56.100 -0.053 0.000 1.671 102 R CB 1.045 31.230 30.300 -0.191 0.000 1.300 102 R HN 0.279 nan 8.270 nan 0.000 0.668 103 P HA -0.139 nan 4.420 nan 0.000 0.222 103 P C 0.977 178.183 177.300 -0.156 0.000 1.147 103 P CA 1.234 64.276 63.100 -0.096 0.000 0.790 103 P CB 0.400 32.053 31.700 -0.079 0.000 0.780 104 G N 0.027 108.721 108.800 -0.177 0.000 2.985 104 G HA2 0.048 4.021 3.960 0.022 0.000 0.209 104 G HA3 0.048 4.021 3.960 0.022 0.000 0.209 104 G C 0.575 175.195 174.900 -0.467 0.000 1.165 104 G CA -0.212 44.733 45.100 -0.259 0.000 0.776 104 G HN 0.192 nan 8.290 nan 0.000 0.541 105 L N 1.418 122.327 121.223 -0.523 0.000 2.525 105 L HA 0.328 4.681 4.340 0.022 0.000 0.278 105 L C -0.380 176.102 176.870 -0.646 0.000 1.218 105 L CA 0.621 54.952 54.840 -0.847 0.000 0.878 105 L CB 0.417 41.781 42.059 -1.159 0.000 1.127 105 L HN 0.061 nan 8.230 nan 0.000 0.492 106 R N 3.743 123.898 120.500 -0.575 0.000 2.912 106 R HA 0.459 4.812 4.340 0.022 0.000 0.262 106 R C -1.186 174.987 176.300 -0.213 0.000 1.057 106 R CA -1.162 54.730 56.100 -0.347 0.000 0.981 106 R CB 1.229 31.154 30.300 -0.625 0.000 1.201 106 R HN 0.541 nan 8.270 nan 0.000 0.484 107 L N 3.614 124.709 121.223 -0.212 0.000 2.295 107 L HA 0.374 4.728 4.340 0.022 0.000 0.288 107 L C -2.269 174.396 176.870 -0.342 0.000 1.079 107 L CA -1.662 52.951 54.840 -0.379 0.000 0.830 107 L CB 0.694 42.422 42.059 -0.550 0.000 1.200 107 L HN 0.281 nan 8.230 nan 0.000 0.438 108 P HA 0.235 nan 4.420 nan 0.000 0.275 108 P C 0.096 177.178 177.300 -0.363 0.000 1.276 108 P CA -0.058 62.754 63.100 -0.479 0.000 0.782 108 P CB 0.963 32.148 31.700 -0.858 0.000 0.851 109 G N 2.530 111.133 108.800 -0.329 0.000 3.137 109 G HA2 0.462 4.435 3.960 0.022 0.000 0.163 109 G HA3 0.462 4.435 3.960 0.022 0.000 0.163 109 G C -0.271 174.465 174.900 -0.273 0.000 1.602 109 G CA 0.029 44.956 45.100 -0.289 0.000 1.067 109 G HN 0.657 nan 8.290 nan 0.000 0.568 110 C N -3.821 115.334 119.300 -0.242 0.000 3.332 110 C HA 0.687 5.160 4.460 0.022 0.000 0.329 110 C C 0.917 175.812 174.990 -0.157 0.000 1.434 110 C CA -0.317 58.580 59.018 -0.202 0.000 1.314 110 C CB 1.157 28.785 27.740 -0.187 0.000 1.664 110 C HN 0.473 nan 8.230 nan 0.000 0.457 111 V N 0.651 120.498 119.914 -0.112 0.000 3.565 111 V HA 0.257 4.390 4.120 0.022 0.000 0.260 111 V C 0.040 176.124 176.094 -0.016 0.000 1.231 111 V CA 1.872 64.140 62.300 -0.053 0.000 1.100 111 V CB -0.208 31.608 31.823 -0.012 0.000 0.807 111 V HN 0.972 nan 8.190 nan 0.000 0.454 112 D N -1.720 118.662 120.400 -0.030 0.000 2.931 112 D HA 0.521 5.174 4.640 0.022 0.000 0.215 112 D C 0.586 176.909 176.300 0.039 0.000 1.297 112 D CA 0.315 54.335 54.000 0.033 0.000 0.892 112 D CB 1.791 42.630 40.800 0.066 0.000 1.642 112 D HN -0.010 nan 8.370 nan 0.000 0.560 113 A N 3.142 126.038 122.820 0.127 0.000 1.972 113 A HA -0.079 4.254 4.320 0.022 0.000 0.219 113 A C 1.823 179.599 177.584 0.320 0.000 1.169 113 A CA 1.168 53.343 52.037 0.229 0.000 0.635 113 A CB -0.724 18.480 19.000 0.339 0.000 0.810 113 A HN 0.639 nan 8.150 nan 0.000 0.446 114 F N 0.977 121.011 119.950 0.139 0.000 2.113 114 F HA -0.133 4.406 4.527 0.021 0.000 0.297 114 F C 2.111 177.943 175.800 0.053 0.000 1.103 114 F CA 2.057 60.119 58.000 0.102 0.000 1.248 114 F CB -0.507 38.559 39.000 0.109 0.000 0.999 114 F HN 0.433 nan 8.300 nan 0.000 0.475 115 E N -0.268 119.730 120.200 -0.336 0.000 2.085 115 E HA -0.333 4.030 4.350 0.022 0.000 0.194 115 E C 2.204 178.483 176.600 -0.535 0.000 0.994 115 E CA 1.447 57.367 56.400 -0.799 0.000 0.801 115 E CB -0.321 28.816 29.700 -0.939 0.000 0.743 115 E HN 0.474 nan 8.360 nan 0.000 0.453 116 Q N 0.069 119.726 119.800 -0.238 0.000 2.167 116 Q HA -0.054 4.299 4.340 0.022 0.000 0.202 116 Q C 1.883 177.906 176.000 0.039 0.000 0.970 116 Q CA 1.774 57.521 55.803 -0.093 0.000 0.855 116 Q CB -0.637 28.050 28.738 -0.085 0.000 0.911 116 Q HN 0.379 nan 8.270 nan 0.000 0.438 117 G N -0.741 108.056 108.800 -0.004 0.000 2.402 117 G HA2 -0.184 3.790 3.960 0.022 0.000 0.216 117 G HA3 -0.184 3.790 3.960 0.022 0.000 0.216 117 G C 1.417 176.210 174.900 -0.178 0.000 1.162 117 G CA 0.920 45.864 45.100 -0.260 0.000 0.777 117 G HN 0.302 nan 8.290 nan 0.000 0.539 118 V N 0.740 120.511 119.914 -0.238 0.000 2.343 118 V HA -0.167 3.967 4.120 0.022 0.000 0.247 118 V C 2.937 179.049 176.094 0.029 0.000 1.051 118 V CA 1.940 64.178 62.300 -0.104 0.000 1.036 118 V CB -0.457 31.331 31.823 -0.059 0.000 0.654 118 V HN 0.318 nan 8.190 nan 0.000 0.451 119 R N 0.107 120.618 120.500 0.019 0.000 2.096 119 R HA -0.104 4.250 4.340 0.022 0.000 0.235 119 R C 2.425 178.847 176.300 0.202 0.000 1.127 119 R CA 1.426 57.589 56.100 0.105 0.000 0.968 119 R CB -0.567 29.769 30.300 0.059 0.000 0.861 119 R HN 0.539 nan 8.270 nan 0.000 0.440 120 A N 1.253 124.206 122.820 0.221 0.000 1.898 120 A HA -0.117 4.216 4.320 0.022 0.000 0.216 120 A C 2.138 179.905 177.584 0.305 0.000 1.181 120 A CA 1.121 53.368 52.037 0.350 0.000 0.620 120 A CB -0.390 18.765 19.000 0.259 0.000 0.819 120 A HN 0.162 nan 8.150 nan 0.000 0.442 121 I N -0.364 120.304 120.570 0.164 0.000 2.252 121 I HA -0.212 3.971 4.170 0.022 0.000 0.245 121 I C 2.133 178.327 176.117 0.128 0.000 1.102 121 I CA 1.012 62.395 61.300 0.137 0.000 1.385 121 I CB -0.279 37.765 38.000 0.074 0.000 1.064 121 I HN 0.255 nan 8.210 nan 0.000 0.414 122 L N 0.389 121.680 121.223 0.114 0.000 2.362 122 L HA -0.060 4.293 4.340 0.022 0.000 0.219 122 L C 2.295 179.201 176.870 0.061 0.000 1.134 122 L CA 0.923 55.811 54.840 0.080 0.000 0.807 122 L CB -0.760 41.350 42.059 0.085 0.000 0.927 122 L HN 0.310 nan 8.230 nan 0.000 0.447 123 G N -1.023 107.851 108.800 0.124 0.000 2.985 123 G HA2 -0.025 3.948 3.960 0.022 0.000 0.209 123 G HA3 -0.025 3.948 3.960 0.022 0.000 0.209 123 G C 0.588 175.409 174.900 -0.132 0.000 1.165 123 G CA -0.342 44.797 45.100 0.065 0.000 0.776 123 G HN 0.317 nan 8.290 nan 0.000 0.541 124 Q N 0.412 120.174 119.800 -0.064 0.000 2.311 124 Q HA 0.251 4.604 4.340 0.022 0.000 0.272 124 Q C 0.500 176.331 176.000 -0.282 0.000 1.012 124 Q CA -0.448 55.220 55.803 -0.226 0.000 0.891 124 Q CB 0.879 29.602 28.738 -0.026 0.000 1.201 124 Q HN 0.028 nan 8.270 nan 0.000 0.391 125 L N 0.481 121.458 121.223 -0.410 0.000 4.436 125 L HA -0.242 4.111 4.340 0.022 0.000 0.436 125 L C -0.008 176.674 176.870 -0.315 0.000 1.128 125 L CA 1.069 55.708 54.840 -0.335 0.000 0.973 125 L CB -3.012 38.921 42.059 -0.210 0.000 1.899 125 L HN 0.571 nan 8.230 nan 0.000 1.002 126 V N -3.779 115.946 119.914 -0.316 0.000 3.001 126 V HA 0.905 5.038 4.120 0.022 0.000 0.314 126 V C 0.740 176.665 176.094 -0.283 0.000 1.099 126 V CA -0.397 61.747 62.300 -0.260 0.000 0.989 126 V CB 1.950 33.671 31.823 -0.169 0.000 1.040 126 V HN 0.303 nan 8.190 nan 0.000 0.434 127 S N 1.147 116.698 115.700 -0.248 0.000 2.608 127 S HA 0.310 4.793 4.470 0.022 0.000 0.261 127 S C 1.063 175.548 174.600 -0.191 0.000 1.314 127 S CA 0.167 58.227 58.200 -0.235 0.000 0.992 127 S CB 1.247 64.327 63.200 -0.199 0.000 0.935 127 S HN 1.001 nan 8.310 nan 0.000 0.564 128 V N 1.658 121.452 119.914 -0.201 0.000 2.287 128 V HA -0.184 3.949 4.120 0.022 0.000 0.248 128 V C 2.979 178.995 176.094 -0.130 0.000 1.053 128 V CA 2.407 64.599 62.300 -0.180 0.000 1.027 128 V CB -1.813 29.871 31.823 -0.231 0.000 0.646 128 V HN 1.017 nan 8.190 nan 0.000 0.447 129 A N -0.661 122.085 122.820 -0.124 0.000 1.877 129 A HA -0.289 4.045 4.320 0.022 0.000 0.216 129 A C 2.275 179.815 177.584 -0.074 0.000 1.186 129 A CA 2.478 54.461 52.037 -0.091 0.000 0.620 129 A CB -0.526 18.422 19.000 -0.086 0.000 0.822 129 A HN 0.531 nan 8.150 nan 0.000 0.443 130 M N -0.484 119.064 119.600 -0.086 0.000 2.132 130 M HA -0.072 4.421 4.480 0.022 0.000 0.263 130 M C 2.243 178.511 176.300 -0.054 0.000 1.065 130 M CA 1.592 56.849 55.300 -0.072 0.000 1.122 130 M CB -0.213 32.333 32.600 -0.091 0.000 1.365 130 M HN 0.411 nan 8.290 nan 0.000 0.411 131 A N 0.292 123.075 122.820 -0.061 0.000 1.902 131 A HA -0.077 4.256 4.320 0.022 0.000 0.217 131 A C 2.292 179.879 177.584 0.004 0.000 1.181 131 A CA 1.937 53.958 52.037 -0.027 0.000 0.623 131 A CB -1.209 17.772 19.000 -0.033 0.000 0.818 131 A HN 0.654 nan 8.150 nan 0.000 0.443 132 A N -0.549 122.266 122.820 -0.009 0.000 1.898 132 A HA 0.063 4.396 4.320 0.022 0.000 0.216 132 A C 2.382 179.977 177.584 0.018 0.000 1.181 132 A CA 2.697 54.742 52.037 0.013 0.000 0.620 132 A CB -0.864 18.130 19.000 -0.009 0.000 0.819 132 A HN 0.698 nan 8.150 nan 0.000 0.442 133 K N -0.560 119.838 120.400 -0.003 0.000 2.097 133 K HA 0.073 4.406 4.320 0.022 0.000 0.205 133 K C 1.950 178.554 176.600 0.007 0.000 1.050 133 K CA 1.613 57.898 56.287 -0.003 0.000 0.938 133 K CB -1.063 31.426 32.500 -0.018 0.000 0.718 133 K HN 0.418 nan 8.250 nan 0.000 0.442 134 L N 1.184 122.412 121.223 0.009 0.000 2.056 134 L HA -0.027 4.326 4.340 0.022 0.000 0.207 134 L C 2.409 179.305 176.870 0.043 0.000 1.078 134 L CA 2.537 57.388 54.840 0.019 0.000 0.749 134 L CB -0.644 41.423 42.059 0.013 0.000 0.901 134 L HN 0.423 nan 8.230 nan 0.000 0.433 135 T N -0.175 114.418 114.554 0.065 0.000 2.821 135 T HA -0.091 4.273 4.350 0.022 0.000 0.267 135 T C 1.916 176.668 174.700 0.088 0.000 1.046 135 T CA 1.131 63.299 62.100 0.113 0.000 1.139 135 T CB -0.427 68.547 68.868 0.177 0.000 0.871 135 T HN 0.490 nan 8.240 nan 0.000 0.454 136 A N 1.916 124.775 122.820 0.064 0.000 1.902 136 A HA -0.112 4.222 4.320 0.022 0.000 0.217 136 A C 2.386 179.978 177.584 0.015 0.000 1.181 136 A CA 1.344 53.408 52.037 0.044 0.000 0.623 136 A CB -0.483 18.534 19.000 0.029 0.000 0.818 136 A HN 0.389 nan 8.150 nan 0.000 0.443 137 R N -0.723 119.783 120.500 0.010 0.000 2.081 137 R HA -0.093 4.260 4.340 0.022 0.000 0.235 137 R C 2.048 178.344 176.300 -0.006 0.000 1.131 137 R CA 1.495 57.592 56.100 -0.005 0.000 0.960 137 R CB -0.571 29.729 30.300 -0.000 0.000 0.856 137 R HN 0.399 nan 8.270 nan 0.000 0.436 138 V N 0.899 120.827 119.914 0.024 0.000 2.295 138 V HA -0.246 3.887 4.120 0.022 0.000 0.246 138 V C 2.432 178.528 176.094 0.003 0.000 1.049 138 V CA 2.009 64.350 62.300 0.068 0.000 1.024 138 V CB -0.712 31.139 31.823 0.047 0.000 0.648 138 V HN 0.422 nan 8.190 nan 0.000 0.447 139 A N -0.548 122.217 122.820 -0.091 0.000 1.902 139 A HA -0.291 4.043 4.320 0.022 0.000 0.217 139 A C 2.172 179.723 177.584 -0.055 0.000 1.181 139 A CA 2.128 54.087 52.037 -0.130 0.000 0.623 139 A CB -0.544 18.418 19.000 -0.063 0.000 0.818 139 A HN 0.534 nan 8.150 nan 0.000 0.443 140 Q N -0.757 119.016 119.800 -0.045 0.000 2.084 140 Q HA -0.111 4.243 4.340 0.022 0.000 0.202 140 Q C 1.805 177.739 176.000 -0.110 0.000 0.978 140 Q CA 1.778 57.548 55.803 -0.055 0.000 0.844 140 Q CB -0.398 28.312 28.738 -0.047 0.000 0.898 140 Q HN 0.522 nan 8.270 nan 0.000 0.426 141 L N -1.235 119.875 121.223 -0.187 0.000 2.209 141 L HA 0.018 4.372 4.340 0.022 0.000 0.207 141 L C 0.874 177.416 176.870 -0.547 0.000 1.094 141 L CA 1.534 56.130 54.840 -0.405 0.000 0.790 141 L CB -0.086 41.622 42.059 -0.586 0.000 0.932 141 L HN 0.270 nan 8.230 nan 0.000 0.447 142 Y N -1.181 119.084 120.300 -0.058 0.000 2.481 142 Y HA 0.488 5.050 4.550 0.021 0.000 0.247 142 Y C 1.277 177.144 175.900 -0.054 0.000 1.151 142 Y CA -0.286 57.782 58.100 -0.053 0.000 1.238 142 Y CB -0.224 38.199 38.460 -0.062 0.000 1.179 142 Y HN 0.055 nan 8.280 nan 0.000 0.524 143 G N 0.509 109.333 108.800 0.040 0.000 2.451 143 G HA2 0.455 4.428 3.960 0.022 0.000 0.303 143 G HA3 0.455 4.428 3.960 0.022 0.000 0.303 143 G C -0.735 174.195 174.900 0.050 0.000 1.166 143 G CA -0.525 44.597 45.100 0.038 0.000 0.884 143 G HN 0.173 nan 8.290 nan 0.000 0.514 144 E N 0.622 120.865 120.200 0.072 0.000 2.156 144 E HA 0.231 4.594 4.350 0.022 0.000 0.279 144 E C 0.112 176.765 176.600 0.087 0.000 0.965 144 E CA -0.434 56.008 56.400 0.070 0.000 0.789 144 E CB 1.707 31.450 29.700 0.071 0.000 1.098 144 E HN 0.366 nan 8.360 nan 0.000 0.397 145 R N 2.299 122.845 120.500 0.077 0.000 2.641 145 R HA 0.248 4.601 4.340 0.022 0.000 0.269 145 R C 0.020 176.389 176.300 0.114 0.000 1.074 145 R CA -0.365 55.796 56.100 0.101 0.000 1.133 145 R CB 0.482 30.828 30.300 0.077 0.000 1.029 145 R HN 0.377 nan 8.270 nan 0.000 0.488 146 L N 2.177 123.497 121.223 0.161 0.000 2.349 146 L HA 0.031 4.384 4.340 0.022 0.000 0.275 146 L C 1.195 178.137 176.870 0.119 0.000 1.115 146 L CA -0.173 54.768 54.840 0.169 0.000 0.820 146 L CB 0.799 43.020 42.059 0.269 0.000 1.135 146 L HN 0.597 nan 8.230 nan 0.000 0.445 147 D N 1.327 121.770 120.400 0.072 0.000 2.123 147 D HA -0.162 4.492 4.640 0.022 0.000 0.200 147 D C 1.293 177.567 176.300 -0.042 0.000 0.976 147 D CA 1.511 55.522 54.000 0.019 0.000 0.831 147 D CB 0.144 40.950 40.800 0.009 0.000 0.974 147 D HN 0.692 nan 8.370 nan 0.000 0.469 148 D N -0.285 120.060 120.400 -0.091 0.000 2.317 148 D HA -0.129 4.524 4.640 0.022 0.000 0.211 148 D C 0.184 176.048 176.300 -0.727 0.000 0.966 148 D CA 0.305 54.080 54.000 -0.376 0.000 0.876 148 D CB -0.389 40.165 40.800 -0.411 0.000 0.927 148 D HN 0.164 nan 8.370 nan 0.000 0.519 149 F N -0.271 119.734 119.950 0.093 0.000 2.769 149 F HA 0.351 4.886 4.527 0.014 0.000 0.358 149 F C -1.952 173.941 175.800 0.156 0.000 1.285 149 F CA -2.306 55.780 58.000 0.144 0.000 1.199 149 F CB 2.103 41.223 39.000 0.201 0.000 1.558 149 F HN -0.256 nan 8.300 nan 0.000 0.583 150 P HA -0.228 nan 4.420 nan 0.000 0.218 150 P C 1.554 178.917 177.300 0.105 0.000 1.146 150 P CA 1.397 64.566 63.100 0.114 0.000 0.813 150 P CB 0.220 31.952 31.700 0.053 0.000 0.778 151 E N -1.293 118.968 120.200 0.102 0.000 2.418 151 E HA -0.149 4.214 4.350 0.022 0.000 0.197 151 E C -0.180 176.333 176.600 -0.144 0.000 1.026 151 E CA 0.792 57.169 56.400 -0.039 0.000 0.862 151 E CB -0.592 29.047 29.700 -0.103 0.000 0.799 151 E HN 0.294 nan 8.360 nan 0.000 0.518 152 Y N 0.361 120.724 120.300 0.106 0.000 2.387 152 Y HA 0.518 5.083 4.550 0.026 0.000 0.336 152 Y C 0.092 176.047 175.900 0.091 0.000 1.067 152 Y CA -1.013 57.142 58.100 0.093 0.000 1.114 152 Y CB 1.692 40.213 38.460 0.101 0.000 1.208 152 Y HN -0.070 nan 8.280 nan 0.000 0.458 153 I N 2.510 123.238 120.570 0.262 0.000 2.509 153 I HA 0.494 4.677 4.170 0.022 0.000 0.293 153 I C -0.973 175.266 176.117 0.204 0.000 1.020 153 I CA -0.483 60.925 61.300 0.179 0.000 1.088 153 I CB 0.738 38.801 38.000 0.104 0.000 1.267 153 I HN 0.626 nan 8.210 nan 0.000 0.430 154 C N 5.997 125.402 119.300 0.176 0.000 2.539 154 C HA 0.269 4.743 4.460 0.022 0.000 0.392 154 C C 0.263 175.380 174.990 0.212 0.000 1.269 154 C CA -0.409 58.727 59.018 0.198 0.000 2.250 154 C CB 0.256 28.099 27.740 0.172 0.000 2.584 154 C HN 0.633 nan 8.230 nan 0.000 0.589 155 F N 3.543 123.573 119.950 0.135 0.000 2.563 155 F HA 0.263 4.802 4.527 0.021 0.000 0.363 155 F C -1.749 174.156 175.800 0.175 0.000 1.123 155 F CA -1.326 56.759 58.000 0.141 0.000 1.307 155 F CB 0.218 39.294 39.000 0.128 0.000 1.115 155 F HN 0.449 nan 8.300 nan 0.000 0.592 156 P HA 0.001 nan 4.420 nan 0.000 0.264 156 P C -0.789 176.684 177.300 0.288 0.000 1.183 156 P CA 0.138 63.220 63.100 -0.030 0.000 0.763 156 P CB 0.291 31.884 31.700 -0.178 0.000 0.807 157 T N 1.312 115.986 114.554 0.201 0.000 2.868 157 T HA 0.209 4.572 4.350 0.022 0.000 0.292 157 T C -1.861 172.839 174.700 -0.001 0.000 1.028 157 T CA -1.663 60.523 62.100 0.143 0.000 1.059 157 T CB 0.467 69.366 68.868 0.053 0.000 0.991 157 T HN 0.156 nan 8.240 nan 0.000 0.531 158 P HA -0.093 nan 4.420 nan 0.000 0.216 158 P C 1.593 178.732 177.300 -0.267 0.000 1.150 158 P CA 1.006 63.684 63.100 -0.704 0.000 0.837 158 P CB 0.034 31.231 31.700 -0.838 0.000 0.786 159 Q N -0.985 118.716 119.800 -0.165 0.000 2.050 159 Q HA -0.187 4.166 4.340 0.022 0.000 0.202 159 Q C 2.361 178.326 176.000 -0.058 0.000 0.980 159 Q CA 1.582 57.329 55.803 -0.092 0.000 0.840 159 Q CB -0.591 28.113 28.738 -0.057 0.000 0.898 159 Q HN 0.033 nan 8.270 nan 0.000 0.424 160 R N 0.282 120.764 120.500 -0.030 0.000 2.066 160 R HA -0.002 4.352 4.340 0.022 0.000 0.232 160 R C 1.842 178.073 176.300 -0.115 0.000 1.131 160 R CA 1.217 57.316 56.100 -0.002 0.000 0.955 160 R CB -0.454 29.892 30.300 0.078 0.000 0.851 160 R HN 0.269 nan 8.270 nan 0.000 0.432 161 L N -0.169 120.969 121.223 -0.143 0.000 2.201 161 L HA -0.026 4.327 4.340 0.022 0.000 0.212 161 L C 2.325 179.104 176.870 -0.151 0.000 1.105 161 L CA 1.084 55.782 54.840 -0.237 0.000 0.775 161 L CB -0.530 41.526 42.059 -0.005 0.000 0.913 161 L HN 0.330 nan 8.230 nan 0.000 0.440 162 A N 0.020 122.783 122.820 -0.095 0.000 1.930 162 A HA -0.066 4.267 4.320 0.022 0.000 0.217 162 A C 2.224 179.770 177.584 -0.063 0.000 1.175 162 A CA 1.541 53.534 52.037 -0.073 0.000 0.627 162 A CB -0.408 18.541 19.000 -0.084 0.000 0.815 162 A HN 0.372 nan 8.150 nan 0.000 0.443 163 A N -0.871 121.912 122.820 -0.062 0.000 2.307 163 A HA 0.637 4.970 4.320 0.022 0.000 0.218 163 A C 1.097 178.669 177.584 -0.021 0.000 1.228 163 A CA 0.519 52.538 52.037 -0.030 0.000 0.857 163 A CB -0.814 18.181 19.000 -0.007 0.000 0.897 163 A HN 0.848 nan 8.150 nan 0.000 0.495 164 A N 0.350 123.114 122.820 -0.094 0.000 2.425 164 A HA 0.403 4.736 4.320 0.022 0.000 0.249 164 A C -0.058 177.530 177.584 0.006 0.000 1.084 164 A CA -0.257 51.728 52.037 -0.088 0.000 0.781 164 A CB 0.100 18.832 19.000 -0.446 0.000 1.019 164 A HN 0.309 nan 8.150 nan 0.000 0.490 165 D N 2.394 122.846 120.400 0.087 0.000 2.343 165 D HA 0.231 4.885 4.640 0.022 0.000 0.255 165 D C -1.649 174.688 176.300 0.062 0.000 1.187 165 D CA -1.790 52.250 54.000 0.068 0.000 0.875 165 D CB 1.158 42.005 40.800 0.079 0.000 1.136 165 D HN 0.117 nan 8.370 nan 0.000 0.469 166 P HA -0.160 nan 4.420 nan 0.000 0.216 166 P C 1.189 178.515 177.300 0.043 0.000 1.150 166 P CA 1.099 64.219 63.100 0.034 0.000 0.843 166 P CB 0.310 32.025 31.700 0.024 0.000 0.787 167 Q N -1.089 118.736 119.800 0.041 0.000 2.224 167 Q HA -0.047 4.306 4.340 0.022 0.000 0.203 167 Q C 2.139 178.169 176.000 0.050 0.000 0.970 167 Q CA 1.508 57.334 55.803 0.038 0.000 0.865 167 Q CB -0.863 27.892 28.738 0.029 0.000 0.922 167 Q HN 0.214 nan 8.270 nan 0.000 0.445 168 A N 0.828 123.695 122.820 0.078 0.000 1.855 168 A HA -0.108 4.225 4.320 0.022 0.000 0.215 168 A C 2.238 179.893 177.584 0.118 0.000 1.191 168 A CA 0.898 52.995 52.037 0.099 0.000 0.613 168 A CB -0.712 18.386 19.000 0.163 0.000 0.829 168 A HN 0.292 nan 8.150 nan 0.000 0.442 169 L N -0.428 120.884 121.223 0.147 0.000 2.046 169 L HA -0.217 4.137 4.340 0.022 0.000 0.208 169 L C 2.665 179.578 176.870 0.073 0.000 1.077 169 L CA 1.969 56.887 54.840 0.130 0.000 0.747 169 L CB -0.396 41.716 42.059 0.088 0.000 0.896 169 L HN 0.487 nan 8.230 nan 0.000 0.432 170 K N 0.442 120.873 120.400 0.053 0.000 2.063 170 K HA -0.214 4.119 4.320 0.022 0.000 0.208 170 K C 2.107 178.723 176.600 0.026 0.000 1.048 170 K CA 1.408 57.715 56.287 0.033 0.000 0.928 170 K CB -0.114 32.401 32.500 0.025 0.000 0.713 170 K HN 0.276 nan 8.250 nan 0.000 0.442 171 A N 1.431 124.268 122.820 0.029 0.000 1.978 171 A HA -0.123 4.211 4.320 0.022 0.000 0.220 171 A C 2.004 179.595 177.584 0.012 0.000 1.170 171 A CA 1.252 53.299 52.037 0.016 0.000 0.636 171 A CB -0.571 18.438 19.000 0.015 0.000 0.810 171 A HN 0.363 nan 8.150 nan 0.000 0.448 172 L N -1.433 119.804 121.223 0.023 0.000 2.456 172 L HA 0.077 4.431 4.340 0.022 0.000 0.224 172 L C 1.397 178.273 176.870 0.010 0.000 1.148 172 L CA 0.655 55.505 54.840 0.018 0.000 0.825 172 L CB -0.479 41.602 42.059 0.038 0.000 0.937 172 L HN 0.625 nan 8.230 nan 0.000 0.450 173 G N 0.878 109.683 108.800 0.008 0.000 2.337 173 G HA2 -0.114 3.859 3.960 0.022 0.000 0.134 173 G HA3 -0.114 3.859 3.960 0.022 0.000 0.134 173 G C -0.262 174.636 174.900 -0.003 0.000 1.052 173 G CA 0.007 45.106 45.100 -0.002 0.000 0.737 173 G HN 0.253 nan 8.290 nan 0.000 0.485 174 M N -2.108 117.494 119.600 0.004 0.000 2.569 174 M HA 0.806 5.299 4.480 0.022 0.000 0.279 174 M C -3.198 173.105 176.300 0.004 0.000 1.253 174 M CA -2.240 53.061 55.300 0.003 0.000 0.867 174 M CB 1.606 34.215 32.600 0.015 0.000 1.727 174 M HN -0.100 nan 8.290 nan 0.000 0.467 175 P HA 0.118 nan 4.420 nan 0.000 0.272 175 P C 0.413 177.719 177.300 0.010 0.000 1.230 175 P CA -0.553 62.548 63.100 0.002 0.000 0.788 175 P CB 0.600 32.298 31.700 -0.003 0.000 0.949 176 L N 2.361 123.591 121.223 0.010 0.000 2.042 176 L HA -0.197 4.156 4.340 0.022 0.000 0.210 176 L C 1.828 178.708 176.870 0.017 0.000 1.076 176 L CA 2.037 56.886 54.840 0.014 0.000 0.749 176 L CB -0.814 41.252 42.059 0.012 0.000 0.893 176 L HN 0.202 nan 8.230 nan 0.000 0.432 177 K N -0.433 119.975 120.400 0.014 0.000 2.152 177 K HA -0.214 4.119 4.320 0.022 0.000 0.206 177 K C 2.297 178.912 176.600 0.026 0.000 1.048 177 K CA 1.497 57.794 56.287 0.016 0.000 0.933 177 K CB -0.409 32.099 32.500 0.013 0.000 0.721 177 K HN 0.312 nan 8.250 nan 0.000 0.447 178 R N 0.740 121.256 120.500 0.026 0.000 2.073 178 R HA -0.019 4.334 4.340 0.022 0.000 0.229 178 R C 2.176 178.500 176.300 0.040 0.000 1.120 178 R CA 1.335 57.455 56.100 0.034 0.000 0.967 178 R CB -0.333 29.983 30.300 0.027 0.000 0.862 178 R HN 0.175 nan 8.270 nan 0.000 0.436 179 A N 0.654 123.494 122.820 0.034 0.000 1.902 179 A HA -0.194 4.139 4.320 0.022 0.000 0.217 179 A C 1.929 179.535 177.584 0.037 0.000 1.181 179 A CA 1.764 53.822 52.037 0.035 0.000 0.623 179 A CB -0.491 18.529 19.000 0.033 0.000 0.818 179 A HN 0.505 nan 8.150 nan 0.000 0.443 180 E N -0.338 119.884 120.200 0.037 0.000 2.110 180 E HA -0.083 4.280 4.350 0.022 0.000 0.193 180 E C 2.302 178.945 176.600 0.072 0.000 0.988 180 E CA 0.884 57.309 56.400 0.042 0.000 0.804 180 E CB -0.279 29.437 29.700 0.027 0.000 0.745 180 E HN 0.628 nan 8.360 nan 0.000 0.458 181 A N 1.168 124.032 122.820 0.073 0.000 1.902 181 A HA -0.171 4.162 4.320 0.022 0.000 0.217 181 A C 2.176 179.846 177.584 0.142 0.000 1.181 181 A CA 1.062 53.165 52.037 0.110 0.000 0.623 181 A CB -0.625 18.429 19.000 0.089 0.000 0.818 181 A HN 0.133 nan 8.150 nan 0.000 0.443 182 L N -0.651 120.630 121.223 0.098 0.000 2.017 182 L HA -0.191 4.162 4.340 0.022 0.000 0.208 182 L C 2.511 179.452 176.870 0.118 0.000 1.073 182 L CA 1.412 56.310 54.840 0.096 0.000 0.745 182 L CB -0.638 41.453 42.059 0.053 0.000 0.894 182 L HN 0.371 nan 8.230 nan 0.000 0.432 183 I N -0.790 119.826 120.570 0.078 0.000 2.226 183 I HA -0.332 3.852 4.170 0.022 0.000 0.245 183 I C 2.630 178.788 176.117 0.068 0.000 1.100 183 I CA 1.413 62.743 61.300 0.050 0.000 1.374 183 I CB -0.429 37.585 38.000 0.024 0.000 1.057 183 I HN 0.307 nan 8.210 nan 0.000 0.413 184 H N 1.030 120.111 119.070 0.019 0.000 2.357 184 H HA -0.197 4.372 4.556 0.023 0.000 0.301 184 H C 2.007 177.353 175.328 0.029 0.000 1.082 184 H CA 1.726 57.764 56.048 -0.017 0.000 1.342 184 H CB -0.094 29.642 29.762 -0.044 0.000 1.389 184 H HN 0.193 nan 8.280 nan 0.000 0.511 185 L N 0.224 121.537 121.223 0.149 0.000 2.079 185 L HA -0.087 4.266 4.340 0.022 0.000 0.210 185 L C 2.455 179.453 176.870 0.212 0.000 1.081 185 L CA 1.817 56.785 54.840 0.212 0.000 0.752 185 L CB -0.959 41.241 42.059 0.235 0.000 0.896 185 L HN 0.411 nan 8.230 nan 0.000 0.433 186 A N -0.261 122.693 122.820 0.224 0.000 1.877 186 A HA -0.279 4.054 4.320 0.022 0.000 0.216 186 A C 2.095 179.602 177.584 -0.129 0.000 1.186 186 A CA 2.260 54.340 52.037 0.073 0.000 0.620 186 A CB -1.062 17.973 19.000 0.059 0.000 0.822 186 A HN 0.668 nan 8.150 nan 0.000 0.443 187 N N 0.021 118.638 118.700 -0.137 0.000 2.166 187 N HA -0.065 4.688 4.740 0.022 0.000 0.186 187 N C 1.852 177.244 175.510 -0.196 0.000 1.019 187 N CA 1.176 54.117 53.050 -0.183 0.000 0.856 187 N CB -0.264 38.095 38.487 -0.213 0.000 0.993 187 N HN 0.503 nan 8.380 nan 0.000 0.426 188 A N 0.756 123.435 122.820 -0.235 0.000 1.972 188 A HA 0.019 4.353 4.320 0.022 0.000 0.219 188 A C 2.238 179.825 177.584 0.006 0.000 1.169 188 A CA 1.612 53.578 52.037 -0.119 0.000 0.635 188 A CB -0.661 18.343 19.000 0.007 0.000 0.810 188 A HN 0.358 nan 8.150 nan 0.000 0.446 189 A N -0.347 122.464 122.820 -0.015 0.000 1.929 189 A HA 0.103 4.436 4.320 0.022 0.000 0.216 189 A C 2.115 179.648 177.584 -0.085 0.000 1.176 189 A CA 1.178 53.196 52.037 -0.031 0.000 0.628 189 A CB -0.464 18.426 19.000 -0.183 0.000 0.816 189 A HN 0.449 nan 8.150 nan 0.000 0.444 190 L N -0.662 120.482 121.223 -0.131 0.000 2.056 190 L HA -0.176 4.178 4.340 0.022 0.000 0.207 190 L C 2.445 179.279 176.870 -0.061 0.000 1.078 190 L CA 1.588 56.363 54.840 -0.108 0.000 0.749 190 L CB -0.554 41.434 42.059 -0.119 0.000 0.901 190 L HN 0.452 nan 8.230 nan 0.000 0.433 191 E N -0.371 119.796 120.200 -0.056 0.000 2.285 191 E HA -0.045 4.318 4.350 0.022 0.000 0.194 191 E C 1.395 177.994 176.600 -0.001 0.000 0.997 191 E CA 0.586 56.966 56.400 -0.032 0.000 0.845 191 E CB 0.081 29.754 29.700 -0.046 0.000 0.782 191 E HN 0.591 nan 8.360 nan 0.000 0.491 192 G N 0.740 109.551 108.800 0.018 0.000 2.157 192 G HA2 -0.279 3.694 3.960 0.022 0.000 0.239 192 G HA3 -0.279 3.694 3.960 0.022 0.000 0.239 192 G C 1.004 175.955 174.900 0.085 0.000 0.982 192 G CA 0.592 45.721 45.100 0.049 0.000 0.650 192 G HN 0.276 nan 8.290 nan 0.000 0.527 193 T N -0.267 114.348 114.554 0.102 0.000 2.904 193 T HA 0.114 4.477 4.350 0.022 0.000 0.267 193 T C 1.097 175.965 174.700 0.280 0.000 1.059 193 T CA 1.203 63.409 62.100 0.176 0.000 1.137 193 T CB 0.148 69.115 68.868 0.165 0.000 0.879 193 T HN 0.463 nan 8.240 nan 0.000 0.467 194 L N 3.497 124.883 121.223 0.273 0.000 2.283 194 L HA 0.354 4.708 4.340 0.022 0.000 0.287 194 L C -2.642 174.421 176.870 0.322 0.000 1.073 194 L CA -2.531 52.492 54.840 0.305 0.000 0.822 194 L CB 0.387 42.610 42.059 0.274 0.000 1.186 194 L HN -0.166 nan 8.230 nan 0.000 0.436 195 P HA 0.071 nan 4.420 nan 0.000 0.261 195 P C 0.262 177.849 177.300 0.478 0.000 1.203 195 P CA 0.104 63.395 63.100 0.317 0.000 0.767 195 P CB 0.474 32.263 31.700 0.149 0.000 0.785 196 M N 0.886 120.647 119.600 0.268 0.000 2.556 196 M HA 0.079 4.572 4.480 0.022 0.000 0.245 196 M C 0.819 177.234 176.300 0.192 0.000 1.128 196 M CA 0.848 56.305 55.300 0.263 0.000 1.069 196 M CB -0.637 32.067 32.600 0.173 0.000 1.469 196 M HN 0.270 nan 8.290 nan 0.000 0.494 197 T N -0.235 114.362 114.554 0.072 0.000 2.900 197 T HA 0.498 4.861 4.350 0.022 0.000 0.303 197 T C -0.796 173.696 174.700 -0.346 0.000 1.142 197 T CA -0.700 61.374 62.100 -0.043 0.000 1.007 197 T CB 1.772 70.611 68.868 -0.049 0.000 1.156 197 T HN 0.139 nan 8.240 nan 0.000 0.490 198 I N 5.887 126.242 120.570 -0.359 0.000 2.742 198 I HA 0.223 4.406 4.170 0.022 0.000 0.287 198 I C -1.609 174.178 176.117 -0.550 0.000 1.186 198 I CA -1.258 59.679 61.300 -0.605 0.000 1.417 198 I CB 0.821 38.687 38.000 -0.223 0.000 1.377 198 I HN 0.516 nan 8.210 nan 0.000 0.556 199 P HA 0.147 nan 4.420 nan 0.000 0.276 199 P C 0.456 177.581 177.300 -0.291 0.000 1.261 199 P CA -0.380 62.443 63.100 -0.462 0.000 0.800 199 P CB 0.785 32.170 31.700 -0.526 0.000 1.066 200 G N -0.316 108.370 108.800 -0.189 0.000 2.471 200 G HA2 -0.120 3.853 3.960 0.022 0.000 0.219 200 G HA3 -0.120 3.853 3.960 0.022 0.000 0.219 200 G C 0.367 175.201 174.900 -0.111 0.000 1.125 200 G CA 0.548 45.573 45.100 -0.125 0.000 0.775 200 G HN 0.567 nan 8.290 nan 0.000 0.548 201 D N 0.079 120.403 120.400 -0.125 0.000 2.408 201 D HA 0.319 4.972 4.640 0.022 0.000 0.261 201 D C 1.384 177.628 176.300 -0.094 0.000 1.190 201 D CA -0.457 53.492 54.000 -0.086 0.000 0.910 201 D CB 1.667 42.433 40.800 -0.057 0.000 1.097 201 D HN -0.084 nan 8.370 nan 0.000 0.522 202 V N 3.338 123.208 119.914 -0.074 0.000 2.295 202 V HA -0.192 3.941 4.120 0.022 0.000 0.246 202 V C 2.307 178.455 176.094 0.090 0.000 1.049 202 V CA 1.347 63.646 62.300 -0.001 0.000 1.024 202 V CB -0.167 31.688 31.823 0.054 0.000 0.648 202 V HN 0.506 nan 8.190 nan 0.000 0.447 203 E N -0.216 120.013 120.200 0.048 0.000 2.077 203 E HA -0.214 4.149 4.350 0.022 0.000 0.193 203 E C 2.357 178.993 176.600 0.060 0.000 0.989 203 E CA 1.076 57.510 56.400 0.056 0.000 0.800 203 E CB -0.323 29.393 29.700 0.027 0.000 0.746 203 E HN 0.567 nan 8.360 nan 0.000 0.452 204 Q N 0.143 119.964 119.800 0.036 0.000 2.084 204 Q HA -0.068 4.285 4.340 0.022 0.000 0.202 204 Q C 2.137 178.176 176.000 0.065 0.000 0.978 204 Q CA 1.388 57.213 55.803 0.037 0.000 0.844 204 Q CB -0.395 28.351 28.738 0.012 0.000 0.898 204 Q HN 0.252 nan 8.270 nan 0.000 0.426 205 A N 0.469 123.333 122.820 0.073 0.000 1.930 205 A HA -0.129 4.204 4.320 0.022 0.000 0.217 205 A C 2.146 179.896 177.584 0.276 0.000 1.175 205 A CA 1.318 53.446 52.037 0.151 0.000 0.627 205 A CB -0.436 18.570 19.000 0.011 0.000 0.815 205 A HN 0.300 nan 8.150 nan 0.000 0.443 206 M N -0.916 118.844 119.600 0.267 0.000 2.229 206 M HA -0.108 4.385 4.480 0.022 0.000 0.264 206 M C 2.259 178.608 176.300 0.082 0.000 1.063 206 M CA 1.614 57.017 55.300 0.172 0.000 1.114 206 M CB -0.285 32.394 32.600 0.131 0.000 1.387 206 M HN 0.457 nan 8.290 nan 0.000 0.420 207 K N 0.169 120.619 120.400 0.083 0.000 2.057 207 K HA -0.130 4.203 4.320 0.022 0.000 0.207 207 K C 1.649 178.290 176.600 0.069 0.000 1.049 207 K CA 1.700 58.025 56.287 0.065 0.000 0.931 207 K CB -0.015 32.521 32.500 0.060 0.000 0.714 207 K HN 0.231 nan 8.250 nan 0.000 0.440 208 T N 1.926 116.528 114.554 0.081 0.000 2.867 208 T HA -0.072 4.291 4.350 0.022 0.000 0.268 208 T C 1.799 176.521 174.700 0.037 0.000 1.057 208 T CA 0.865 63.028 62.100 0.105 0.000 1.136 208 T CB -0.034 68.911 68.868 0.128 0.000 0.874 208 T HN 0.165 nan 8.240 nan 0.000 0.466 209 L N 0.716 121.872 121.223 -0.113 0.000 2.093 209 L HA -0.094 4.260 4.340 0.022 0.000 0.208 209 L C 2.577 179.316 176.870 -0.217 0.000 1.085 209 L CA 1.294 55.864 54.840 -0.449 0.000 0.755 209 L CB -0.453 41.407 42.059 -0.330 0.000 0.904 209 L HN 0.313 nan 8.230 nan 0.000 0.435 210 Q N -0.993 118.787 119.800 -0.033 0.000 2.515 210 Q HA -0.113 4.240 4.340 0.022 0.000 0.212 210 Q C 1.704 177.766 176.000 0.103 0.000 0.970 210 Q CA 1.348 57.174 55.803 0.039 0.000 0.941 210 Q CB -0.014 28.749 28.738 0.042 0.000 0.998 210 Q HN 0.565 nan 8.270 nan 0.000 0.518 211 T N -2.954 111.708 114.554 0.180 0.000 3.060 211 T HA 0.116 4.479 4.350 0.022 0.000 0.249 211 T C 0.212 175.071 174.700 0.266 0.000 1.079 211 T CA -0.317 61.903 62.100 0.200 0.000 1.013 211 T CB 0.074 69.062 68.868 0.201 0.000 0.975 211 T HN -0.112 nan 8.240 nan 0.000 0.518 212 F N 3.892 123.835 119.950 -0.012 0.000 2.399 212 F HA 0.442 4.982 4.527 0.021 0.000 0.342 212 F C -1.912 173.804 175.800 -0.142 0.000 1.106 212 F CA -3.317 54.631 58.000 -0.087 0.000 1.196 212 F CB 0.471 39.513 39.000 0.070 0.000 1.163 212 F HN -0.007 nan 8.300 nan 0.000 0.547 213 P HA 0.139 nan 4.420 nan 0.000 0.268 213 P C 0.481 177.795 177.300 0.023 0.000 1.204 213 P CA 0.396 63.448 63.100 -0.079 0.000 0.768 213 P CB 0.875 32.471 31.700 -0.173 0.000 0.842 214 G N 2.723 111.544 108.800 0.036 0.000 2.153 214 G HA2 -0.234 3.739 3.960 0.022 0.000 0.252 214 G HA3 -0.234 3.739 3.960 0.022 0.000 0.252 214 G C 0.037 174.984 174.900 0.077 0.000 0.994 214 G CA -0.145 44.988 45.100 0.055 0.000 0.698 214 G HN 0.561 nan 8.290 nan 0.000 0.521 215 I N 1.507 122.127 120.570 0.084 0.000 2.390 215 I HA 0.504 4.687 4.170 0.022 0.000 0.283 215 I C 1.137 177.298 176.117 0.073 0.000 1.016 215 I CA -0.341 61.002 61.300 0.072 0.000 1.151 215 I CB 1.167 39.185 38.000 0.030 0.000 1.293 215 I HN 0.142 nan 8.210 nan 0.000 0.458 216 G N 4.305 113.166 108.800 0.101 0.000 2.525 216 G HA2 0.244 4.217 3.960 0.022 0.000 0.287 216 G HA3 0.244 4.217 3.960 0.022 0.000 0.287 216 G C 0.724 175.695 174.900 0.117 0.000 1.350 216 G CA -0.404 44.761 45.100 0.109 0.000 1.039 216 G HN 0.637 nan 8.290 nan 0.000 0.513 217 R N -1.486 119.089 120.500 0.126 0.000 2.073 217 R HA -0.116 4.237 4.340 0.022 0.000 0.234 217 R C 2.184 178.571 176.300 0.145 0.000 1.134 217 R CA 1.766 57.935 56.100 0.115 0.000 0.952 217 R CB -0.345 30.022 30.300 0.111 0.000 0.850 217 R HN 0.676 nan 8.270 nan 0.000 0.433 218 W N 1.009 122.338 121.300 0.048 0.000 2.355 218 W HA -0.169 4.504 4.660 0.022 0.000 0.309 218 W C 1.915 178.488 176.519 0.091 0.000 1.206 218 W CA 2.184 59.566 57.345 0.062 0.000 1.284 218 W CB -0.497 28.991 29.460 0.047 0.000 1.145 218 W HN -0.012 nan 8.180 nan 0.000 0.502 219 T N 0.618 115.339 114.554 0.278 0.000 2.746 219 T HA -0.209 4.154 4.350 0.022 0.000 0.267 219 T C 1.929 176.596 174.700 -0.056 0.000 1.039 219 T CA 2.028 64.191 62.100 0.105 0.000 1.142 219 T CB -0.956 68.039 68.868 0.212 0.000 0.866 219 T HN 0.272 nan 8.240 nan 0.000 0.444 220 A N 1.955 124.752 122.820 -0.038 0.000 1.902 220 A HA -0.137 4.196 4.320 0.022 0.000 0.217 220 A C 2.160 179.670 177.584 -0.122 0.000 1.181 220 A CA 1.757 53.748 52.037 -0.077 0.000 0.623 220 A CB -0.811 18.165 19.000 -0.041 0.000 0.818 220 A HN 0.620 nan 8.150 nan 0.000 0.443 221 N N -2.014 116.603 118.700 -0.138 0.000 2.106 221 N HA -0.179 4.574 4.740 0.022 0.000 0.188 221 N C 1.802 177.145 175.510 -0.279 0.000 1.029 221 N CA 1.554 54.498 53.050 -0.176 0.000 0.848 221 N CB -0.301 38.093 38.487 -0.156 0.000 1.007 221 N HN 0.597 nan 8.380 nan 0.000 0.423 222 Y N 0.853 120.806 120.300 -0.579 0.000 2.242 222 Y HA -0.167 4.396 4.550 0.023 0.000 0.291 222 Y C 2.062 177.716 175.900 -0.409 0.000 1.137 222 Y CA 1.081 58.807 58.100 -0.622 0.000 1.181 222 Y CB -0.383 37.380 38.460 -1.162 0.000 0.989 222 Y HN 0.033 nan 8.280 nan 0.000 0.527 223 F N 0.459 120.099 119.950 -0.516 0.000 2.113 223 F HA -0.086 4.454 4.527 0.021 0.000 0.297 223 F C 2.302 177.643 175.800 -0.764 0.000 1.103 223 F CA 1.529 59.164 58.000 -0.608 0.000 1.248 223 F CB -0.955 37.717 39.000 -0.547 0.000 0.999 223 F HN 0.032 nan 8.300 nan 0.000 0.475 224 A N 0.779 123.103 122.820 -0.827 0.000 1.908 224 A HA -0.187 4.146 4.320 0.022 0.000 0.218 224 A C 2.321 179.615 177.584 -0.483 0.000 1.181 224 A CA 1.849 53.428 52.037 -0.764 0.000 0.627 224 A CB -1.342 17.515 19.000 -0.238 0.000 0.818 224 A HN 0.588 nan 8.150 nan 0.000 0.445 225 L N -1.130 119.820 121.223 -0.455 0.000 1.994 225 L HA -0.178 4.176 4.340 0.022 0.000 0.208 225 L C 2.722 179.312 176.870 -0.467 0.000 1.071 225 L CA 1.620 56.219 54.840 -0.402 0.000 0.745 225 L CB -0.189 41.634 42.059 -0.393 0.000 0.892 225 L HN 0.284 nan 8.230 nan 0.000 0.431 226 R N -0.796 119.325 120.500 -0.631 0.000 2.105 226 R HA 0.086 4.439 4.340 0.022 0.000 0.214 226 R C 2.151 178.133 176.300 -0.530 0.000 1.091 226 R CA 1.026 56.791 56.100 -0.559 0.000 1.007 226 R CB -0.882 29.021 30.300 -0.661 0.000 0.912 226 R HN 0.489 nan 8.270 nan 0.000 0.450 227 G N 0.005 108.328 108.800 -0.796 0.000 2.408 227 G HA2 -0.191 3.783 3.960 0.022 0.000 0.217 227 G HA3 -0.191 3.783 3.960 0.022 0.000 0.217 227 G C 0.687 175.217 174.900 -0.618 0.000 1.150 227 G CA 0.291 44.829 45.100 -0.937 0.000 0.776 227 G HN 0.283 nan 8.290 nan 0.000 0.542 228 W N -0.600 120.321 121.300 -0.632 0.000 2.998 228 W HA 0.353 5.025 4.660 0.021 0.000 0.336 228 W C 0.805 177.155 176.519 -0.282 0.000 1.112 228 W CA -0.484 56.627 57.345 -0.391 0.000 1.682 228 W CB -0.156 29.096 29.460 -0.348 0.000 1.065 228 W HN 0.266 nan 8.180 nan 0.000 0.570 229 Q N -0.646 119.079 119.800 -0.125 0.000 2.475 229 Q HA -0.164 4.190 4.340 0.022 0.000 0.280 229 Q C 0.307 176.254 176.000 -0.089 0.000 1.234 229 Q CA 0.969 56.682 55.803 -0.149 0.000 0.873 229 Q CB -2.171 26.494 28.738 -0.122 0.000 1.256 229 Q HN 0.144 nan 8.270 nan 0.000 0.475 230 A N 0.583 123.370 122.820 -0.055 0.000 2.524 230 A HA 0.208 4.541 4.320 0.022 0.000 0.250 230 A C 0.978 178.527 177.584 -0.058 0.000 1.078 230 A CA 0.042 52.076 52.037 -0.006 0.000 0.761 230 A CB 0.422 19.452 19.000 0.050 0.000 1.012 230 A HN 0.174 nan 8.150 nan 0.000 0.500 231 K N 1.322 121.731 120.400 0.015 0.000 2.426 231 K HA 0.028 4.361 4.320 0.022 0.000 0.193 231 K C -0.194 176.472 176.600 0.110 0.000 1.028 231 K CA 0.552 56.883 56.287 0.073 0.000 1.047 231 K CB 0.263 32.998 32.500 0.391 0.000 0.821 231 K HN 0.718 nan 8.250 nan 0.000 0.513 232 D N 1.029 121.450 120.400 0.035 0.000 2.980 232 D HA 0.051 4.705 4.640 0.022 0.000 0.333 232 D C -1.073 175.251 176.300 0.040 0.000 1.356 232 D CA -0.331 53.687 54.000 0.030 0.000 0.847 232 D CB 0.295 41.064 40.800 -0.051 0.000 1.122 232 D HN -0.121 nan 8.370 nan 0.000 0.475 233 V N -1.480 118.453 119.914 0.032 0.000 2.604 233 V HA 0.717 4.850 4.120 0.022 0.000 0.305 233 V C -0.767 175.372 176.094 0.076 0.000 1.043 233 V CA -0.902 61.418 62.300 0.033 0.000 0.888 233 V CB 1.532 33.329 31.823 -0.043 0.000 0.995 233 V HN -0.031 nan 8.190 nan 0.000 0.429 234 F N 4.145 124.061 119.950 -0.057 0.000 2.557 234 F HA 0.852 5.392 4.527 0.022 0.000 0.336 234 F C -0.511 175.245 175.800 -0.073 0.000 1.058 234 F CA -1.308 56.652 58.000 -0.066 0.000 0.988 234 F CB 2.244 41.249 39.000 0.008 0.000 1.275 234 F HN 0.449 nan 8.300 nan 0.000 0.488 235 L N 5.392 126.374 121.223 -0.400 0.000 2.581 235 L HA 0.353 4.706 4.340 0.022 0.000 0.241 235 L C -1.780 175.114 176.870 0.040 0.000 1.265 235 L CA -1.694 53.067 54.840 -0.131 0.000 0.954 235 L CB 0.613 42.587 42.059 -0.142 0.000 1.269 235 L HN 0.332 nan 8.230 nan 0.000 0.475 236 P HA -0.116 nan 4.420 nan 0.000 0.225 236 P C 0.197 177.587 177.300 0.149 0.000 1.148 236 P CA 1.132 64.338 63.100 0.177 0.000 0.779 236 P CB 0.601 32.393 31.700 0.153 0.000 0.780 237 D N -0.389 120.139 120.400 0.214 0.000 2.360 237 D HA 0.005 4.658 4.640 0.022 0.000 0.210 237 D C 0.307 176.736 176.300 0.215 0.000 1.047 237 D CA 0.124 54.249 54.000 0.208 0.000 0.854 237 D CB -0.100 40.847 40.800 0.245 0.000 0.936 237 D HN 0.247 nan 8.370 nan 0.000 0.514 238 D N -0.088 120.513 120.400 0.334 0.000 2.458 238 D HA -0.132 4.521 4.640 0.022 0.000 0.243 238 D C 1.154 177.585 176.300 0.217 0.000 1.146 238 D CA -0.019 54.184 54.000 0.338 0.000 0.877 238 D CB 0.726 41.874 40.800 0.580 0.000 1.176 238 D HN -0.077 nan 8.370 nan 0.000 0.461 239 Y N 3.615 123.906 120.300 -0.015 0.000 2.081 239 Y HA -0.212 4.351 4.550 0.022 0.000 0.280 239 Y C 1.725 177.653 175.900 0.048 0.000 1.163 239 Y CA 1.593 59.675 58.100 -0.030 0.000 1.135 239 Y CB -0.255 38.126 38.460 -0.132 0.000 0.970 239 Y HN 0.568 nan 8.280 nan 0.000 0.498 240 L N -0.267 121.069 121.223 0.188 0.000 2.093 240 L HA -0.164 4.189 4.340 0.022 0.000 0.208 240 L C 2.062 179.070 176.870 0.230 0.000 1.085 240 L CA 1.404 56.322 54.840 0.131 0.000 0.755 240 L CB -0.865 41.210 42.059 0.026 0.000 0.904 240 L HN 0.266 nan 8.230 nan 0.000 0.435 241 I N -0.210 120.572 120.570 0.353 0.000 2.286 241 I HA -0.275 3.908 4.170 0.022 0.000 0.248 241 I C 2.358 178.697 176.117 0.370 0.000 1.115 241 I CA 1.252 62.782 61.300 0.383 0.000 1.392 241 I CB -1.013 37.139 38.000 0.253 0.000 1.065 241 I HN 0.359 nan 8.210 nan 0.000 0.418 242 K N 0.096 120.607 120.400 0.184 0.000 2.147 242 K HA -0.216 4.118 4.320 0.022 0.000 0.205 242 K C 2.039 178.701 176.600 0.105 0.000 1.049 242 K CA 1.036 57.392 56.287 0.116 0.000 0.936 242 K CB -0.132 32.349 32.500 -0.031 0.000 0.722 242 K HN 0.394 nan 8.250 nan 0.000 0.446 243 Q N 0.450 120.277 119.800 0.044 0.000 2.187 243 Q HA -0.067 4.287 4.340 0.022 0.000 0.199 243 Q C 1.841 177.915 176.000 0.124 0.000 0.957 243 Q CA 0.756 56.575 55.803 0.027 0.000 0.857 243 Q CB 0.335 29.053 28.738 -0.034 0.000 0.929 243 Q HN 0.145 nan 8.270 nan 0.000 0.453 244 R N -0.570 120.070 120.500 0.234 0.000 2.148 244 R HA -0.025 4.329 4.340 0.022 0.000 0.223 244 R C 0.093 176.488 176.300 0.159 0.000 1.088 244 R CA 0.643 56.897 56.100 0.258 0.000 0.985 244 R CB 0.122 30.619 30.300 0.329 0.000 0.880 244 R HN 0.125 nan 8.270 nan 0.000 0.451 245 F N 1.395 121.473 119.950 0.213 0.000 2.389 245 F HA 0.354 4.894 4.527 0.022 0.000 0.327 245 F C -2.139 173.702 175.800 0.068 0.000 1.204 245 F CA -3.026 55.062 58.000 0.147 0.000 1.209 245 F CB 0.928 40.019 39.000 0.152 0.000 1.460 245 F HN -0.268 nan 8.300 nan 0.000 0.537 246 P HA 0.082 nan 4.420 nan 0.000 0.260 246 P C 0.973 178.317 177.300 0.075 0.000 1.185 246 P CA 1.106 64.252 63.100 0.077 0.000 0.763 246 P CB 0.556 32.272 31.700 0.027 0.000 0.776 247 G N 2.530 111.366 108.800 0.060 0.000 2.175 247 G HA2 -0.317 3.656 3.960 0.022 0.000 0.265 247 G HA3 -0.317 3.656 3.960 0.022 0.000 0.265 247 G C 0.157 175.097 174.900 0.067 0.000 0.979 247 G CA -0.104 45.026 45.100 0.051 0.000 0.663 247 G HN 0.465 nan 8.290 nan 0.000 0.533 248 M N 1.891 121.552 119.600 0.103 0.000 2.233 248 M HA 0.404 4.898 4.480 0.022 0.000 0.355 248 M C 1.265 177.609 176.300 0.074 0.000 1.191 248 M CA 0.003 55.366 55.300 0.105 0.000 1.101 248 M CB 1.243 33.943 32.600 0.167 0.000 1.592 248 M HN 0.367 nan 8.290 nan 0.000 0.461 249 T N 0.020 114.607 114.554 0.054 0.000 2.828 249 T HA 0.246 4.609 4.350 0.022 0.000 0.290 249 T C -2.157 172.563 174.700 0.033 0.000 1.019 249 T CA -1.456 60.668 62.100 0.041 0.000 1.031 249 T CB 0.478 69.367 68.868 0.036 0.000 1.001 249 T HN 0.388 nan 8.240 nan 0.000 0.531 250 P HA -0.053 nan 4.420 nan 0.000 0.218 250 P C 1.601 178.915 177.300 0.024 0.000 1.148 250 P CA 1.506 64.628 63.100 0.038 0.000 0.822 250 P CB -0.273 31.462 31.700 0.058 0.000 0.784 251 A N -0.500 122.334 122.820 0.024 0.000 1.898 251 A HA -0.240 4.093 4.320 0.022 0.000 0.216 251 A C 2.200 179.790 177.584 0.010 0.000 1.181 251 A CA 1.451 53.498 52.037 0.017 0.000 0.620 251 A CB -1.171 17.841 19.000 0.020 0.000 0.819 251 A HN 0.195 nan 8.150 nan 0.000 0.442 252 Q N -0.529 119.282 119.800 0.020 0.000 2.119 252 Q HA -0.080 4.273 4.340 0.022 0.000 0.201 252 Q C 2.016 178.028 176.000 0.020 0.000 0.972 252 Q CA 1.429 57.255 55.803 0.039 0.000 0.847 252 Q CB -0.305 28.472 28.738 0.066 0.000 0.903 252 Q HN 0.745 nan 8.270 nan 0.000 0.433 253 I N 0.255 120.783 120.570 -0.070 0.000 2.252 253 I HA -0.266 3.918 4.170 0.022 0.000 0.245 253 I C 2.626 178.612 176.117 -0.218 0.000 1.102 253 I CA 0.996 62.114 61.300 -0.302 0.000 1.385 253 I CB -0.265 37.504 38.000 -0.384 0.000 1.064 253 I HN 0.137 nan 8.210 nan 0.000 0.414 254 R N 1.039 121.484 120.500 -0.091 0.000 2.081 254 R HA -0.196 4.157 4.340 0.022 0.000 0.235 254 R C 2.578 178.818 176.300 -0.100 0.000 1.131 254 R CA 1.483 57.542 56.100 -0.068 0.000 0.960 254 R CB -0.214 30.083 30.300 -0.006 0.000 0.856 254 R HN 0.215 nan 8.270 nan 0.000 0.436 255 R N -0.621 119.842 120.500 -0.061 0.000 2.073 255 R HA -0.206 4.148 4.340 0.022 0.000 0.234 255 R C 2.089 178.320 176.300 -0.115 0.000 1.134 255 R CA 1.817 57.874 56.100 -0.071 0.000 0.952 255 R CB -0.530 29.753 30.300 -0.029 0.000 0.850 255 R HN 0.316 nan 8.270 nan 0.000 0.433 256 Y N 0.801 120.994 120.300 -0.177 0.000 2.128 256 Y HA -0.199 4.364 4.550 0.022 0.000 0.284 256 Y C 2.182 177.798 175.900 -0.472 0.000 1.154 256 Y CA 1.889 59.869 58.100 -0.201 0.000 1.149 256 Y CB -0.452 38.035 38.460 0.045 0.000 0.976 256 Y HN 0.213 nan 8.280 nan 0.000 0.505 257 A N 0.156 122.790 122.820 -0.309 0.000 2.070 257 A HA -0.198 4.135 4.320 0.022 0.000 0.220 257 A C 1.978 179.319 177.584 -0.405 0.000 1.159 257 A CA 1.658 53.374 52.037 -0.535 0.000 0.656 257 A CB -0.697 17.701 19.000 -1.004 0.000 0.800 257 A HN 0.663 nan 8.150 nan 0.000 0.453 258 E N -0.142 119.858 120.200 -0.333 0.000 2.267 258 E HA -0.248 4.115 4.350 0.022 0.000 0.197 258 E C 2.054 178.485 176.600 -0.281 0.000 0.998 258 E CA 1.221 57.479 56.400 -0.236 0.000 0.830 258 E CB -0.239 29.347 29.700 -0.190 0.000 0.751 258 E HN 0.864 nan 8.360 nan 0.000 0.491 259 R N 0.242 120.439 120.500 -0.506 0.000 2.237 259 R HA -0.097 4.257 4.340 0.022 0.000 0.219 259 R C 1.235 177.324 176.300 -0.352 0.000 1.080 259 R CA 0.834 56.623 56.100 -0.519 0.000 0.995 259 R CB -0.169 29.660 30.300 -0.785 0.000 0.875 259 R HN 0.204 nan 8.270 nan 0.000 0.462 260 W N 2.275 123.543 121.300 -0.054 0.000 3.290 260 W HA 0.259 4.933 4.660 0.023 0.000 0.287 260 W C 0.395 176.918 176.519 0.007 0.000 1.288 260 W CA -0.966 56.389 57.345 0.017 0.000 1.725 260 W CB -0.204 29.289 29.460 0.055 0.000 1.103 260 W HN 0.046 nan 8.180 nan 0.000 0.670 261 K N 3.280 123.729 120.400 0.082 0.000 2.485 261 K HA -0.064 4.269 4.320 0.022 0.000 0.277 261 K C -1.175 175.332 176.600 -0.155 0.000 0.990 261 K CA -0.348 55.909 56.287 -0.050 0.000 0.994 261 K CB 1.109 33.556 32.500 -0.089 0.000 0.906 261 K HN -0.194 nan 8.250 nan 0.000 0.488 262 P HA 0.060 nan 4.420 nan 0.000 0.254 262 P C -0.991 175.908 177.300 -0.667 0.000 1.494 262 P CA -0.040 62.703 63.100 -0.596 0.000 0.961 262 P CB -0.144 31.090 31.700 -0.776 0.000 1.493 263 W N -0.014 121.372 121.300 0.144 0.000 2.390 263 W HA 0.444 5.117 4.660 0.022 0.000 0.397 263 W C 1.608 178.252 176.519 0.208 0.000 0.839 263 W CA -0.730 56.736 57.345 0.202 0.000 2.576 263 W CB 0.182 29.764 29.460 0.202 0.000 1.346 263 W HN -0.152 nan 8.180 nan 0.000 0.708 264 R N 0.010 120.698 120.500 0.313 0.000 2.127 264 R HA -0.137 4.216 4.340 0.022 0.000 0.238 264 R C 1.997 178.455 176.300 0.264 0.000 1.134 264 R CA 1.705 58.011 56.100 0.343 0.000 0.975 264 R CB -0.155 30.326 30.300 0.302 0.000 0.865 264 R HN 0.102 nan 8.270 nan 0.000 0.447 265 S N -0.261 115.503 115.700 0.107 0.000 2.368 265 S HA -0.121 4.362 4.470 0.022 0.000 0.224 265 S C 1.473 175.948 174.600 -0.209 0.000 1.029 265 S CA 1.090 59.212 58.200 -0.130 0.000 0.988 265 S CB -0.218 62.825 63.200 -0.261 0.000 0.838 265 S HN 0.326 nan 8.310 nan 0.000 0.462 266 Y N 1.711 122.014 120.300 0.004 0.000 2.242 266 Y HA -0.006 4.557 4.550 0.021 0.000 0.291 266 Y C 2.627 178.494 175.900 -0.053 0.000 1.137 266 Y CA 0.538 58.595 58.100 -0.072 0.000 1.181 266 Y CB -0.811 37.625 38.460 -0.040 0.000 0.989 266 Y HN 0.257 nan 8.280 nan 0.000 0.527 267 A N -0.087 122.790 122.820 0.095 0.000 1.902 267 A HA -0.194 4.140 4.320 0.022 0.000 0.217 267 A C 2.217 179.682 177.584 -0.198 0.000 1.181 267 A CA 1.679 53.592 52.037 -0.207 0.000 0.623 267 A CB -1.119 17.642 19.000 -0.398 0.000 0.818 267 A HN 0.467 nan 8.150 nan 0.000 0.443 268 L N -0.227 120.914 121.223 -0.136 0.000 2.012 268 L HA -0.155 4.199 4.340 0.022 0.000 0.210 268 L C 2.311 178.884 176.870 -0.495 0.000 1.073 268 L CA 1.866 56.381 54.840 -0.542 0.000 0.748 268 L CB -0.403 41.154 42.059 -0.837 0.000 0.891 268 L HN 0.402 nan 8.230 nan 0.000 0.431 269 L N -1.136 119.905 121.223 -0.304 0.000 2.017 269 L HA -0.264 4.089 4.340 0.022 0.000 0.208 269 L C 2.538 179.430 176.870 0.037 0.000 1.073 269 L CA 1.675 56.495 54.840 -0.033 0.000 0.745 269 L CB -0.852 41.107 42.059 -0.167 0.000 0.894 269 L HN 0.394 nan 8.230 nan 0.000 0.432 270 H N -0.532 118.457 119.070 -0.135 0.000 2.353 270 H HA -0.139 4.430 4.556 0.022 0.000 0.300 270 H C 2.305 177.561 175.328 -0.120 0.000 1.090 270 H CA 1.738 57.690 56.048 -0.159 0.000 1.327 270 H CB 0.013 29.616 29.762 -0.265 0.000 1.383 270 H HN 0.228 nan 8.280 nan 0.000 0.508 271 I N -0.805 119.670 120.570 -0.157 0.000 2.252 271 I HA -0.289 3.895 4.170 0.022 0.000 0.245 271 I C 1.800 177.956 176.117 0.065 0.000 1.102 271 I CA 0.633 61.758 61.300 -0.292 0.000 1.385 271 I CB -0.212 37.470 38.000 -0.529 0.000 1.064 271 I HN 0.396 nan 8.210 nan 0.000 0.414 272 W N 0.729 122.009 121.300 -0.033 0.000 2.338 272 W HA -0.201 4.472 4.660 0.021 0.000 0.304 272 W C 1.822 178.214 176.519 -0.212 0.000 1.212 272 W CA 1.054 58.358 57.345 -0.068 0.000 1.264 272 W CB -0.911 28.577 29.460 0.046 0.000 1.142 272 W HN 0.188 nan 8.180 nan 0.000 0.512 273 Y N -0.844 119.653 120.300 0.329 0.000 2.583 273 Y HA 0.193 4.757 4.550 0.023 0.000 0.294 273 Y C 0.334 176.334 175.900 0.167 0.000 1.170 273 Y CA 0.404 58.660 58.100 0.259 0.000 1.265 273 Y CB -0.243 38.414 38.460 0.328 0.000 1.119 273 Y HN -0.392 nan 8.280 nan 0.000 0.522 274 T N 0.529 115.213 114.554 0.217 0.000 3.060 274 T HA 0.099 4.463 4.350 0.022 0.000 0.367 274 T C 0.913 175.737 174.700 0.206 0.000 1.229 274 T CA -0.470 61.758 62.100 0.214 0.000 1.104 274 T CB 0.787 69.799 68.868 0.241 0.000 1.083 274 T HN 0.188 nan 8.240 nan 0.000 0.524 275 E N 2.749 123.042 120.200 0.156 0.000 2.068 275 E HA -0.154 4.209 4.350 0.022 0.000 0.207 275 E C 2.025 178.698 176.600 0.122 0.000 1.032 275 E CA 1.649 58.119 56.400 0.116 0.000 0.839 275 E CB -0.275 29.480 29.700 0.092 0.000 0.758 275 E HN 0.726 nan 8.360 nan 0.000 0.457 276 G N -0.326 108.547 108.800 0.120 0.000 3.383 276 G HA2 0.033 4.006 3.960 0.022 0.000 0.251 276 G HA3 0.033 4.006 3.960 0.022 0.000 0.251 276 G C -0.203 174.750 174.900 0.089 0.000 1.203 276 G CA -0.588 44.562 45.100 0.083 0.000 0.852 276 G HN 0.100 nan 8.290 nan 0.000 0.531 277 W N 1.976 123.274 121.300 -0.004 0.000 2.158 277 W HA 0.464 5.137 4.660 0.023 0.000 0.339 277 W C 0.458 176.926 176.519 -0.084 0.000 1.294 277 W CA -0.146 57.183 57.345 -0.027 0.000 1.231 277 W CB 0.628 30.078 29.460 -0.017 0.000 1.143 277 W HN 0.318 nan 8.180 nan 0.000 0.571 278 Q N 5.903 125.031 119.800 -1.121 0.000 2.426 278 Q HA 0.436 4.789 4.340 0.022 0.000 0.278 278 Q C -2.831 172.128 176.000 -1.734 0.000 1.007 278 Q CA -2.099 53.072 55.803 -1.053 0.000 0.850 278 Q CB 2.265 30.708 28.738 -0.492 0.000 1.427 278 Q HN 0.213 nan 8.270 nan 0.000 0.391 279 P HA 0.080 nan 4.420 nan 0.000 0.272 279 P C -0.799 176.302 177.300 -0.332 0.000 1.223 279 P CA -0.024 62.542 63.100 -0.889 0.000 0.784 279 P CB 0.651 31.899 31.700 -0.753 0.000 0.923 280 D N 1.168 121.589 120.400 0.036 0.000 2.362 280 D HA 0.139 4.792 4.640 0.022 0.000 0.242 280 D C 0.235 176.589 176.300 0.091 0.000 1.132 280 D CA 0.279 54.320 54.000 0.068 0.000 0.907 280 D CB 0.509 41.391 40.800 0.137 0.000 1.195 280 D HN 0.334 nan 8.370 nan 0.000 0.429 281 E N 0.244 120.462 120.200 0.030 0.000 2.175 281 E HA 0.526 4.889 4.350 0.022 0.000 0.278 281 E C -0.171 176.446 176.600 0.028 0.000 0.969 281 E CA -0.820 55.597 56.400 0.029 0.000 0.796 281 E CB 1.576 31.275 29.700 -0.001 0.000 1.104 281 E HN 0.451 nan 8.360 nan 0.000 0.395 282 A N 0.000 122.841 122.820 0.034 0.000 2.254 282 A HA 0.000 4.333 4.320 0.022 0.000 0.244 282 A CA 0.000 52.044 52.037 0.012 0.000 0.836 282 A CB 0.000 19.009 19.000 0.015 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486