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 1n33_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.922 124.140 121.223 -0.008 0.000 2.395 2 L HA 0.129 4.469 4.340 -0.000 0.000 0.268 2 L C 1.280 178.144 176.870 -0.010 0.000 1.223 2 L CA 0.347 55.181 54.840 -0.010 0.000 1.093 2 L CB 0.383 42.434 42.059 -0.014 0.000 1.349 2 L HN 1.052 nan 8.230 nan 0.000 0.427 3 T N 1.609 116.157 114.554 -0.010 0.000 2.567 3 T HA -0.275 4.075 4.350 -0.000 0.000 0.261 3 T C 0.726 175.421 174.700 -0.009 0.000 1.123 3 T CA 2.131 64.225 62.100 -0.010 0.000 1.166 3 T CB 0.034 68.895 68.868 -0.012 0.000 0.860 3 T HN 0.646 nan 8.240 nan 0.000 0.436 4 D N -0.574 119.821 120.400 -0.009 0.000 2.386 4 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 4 D C -2.294 174.003 176.300 -0.005 0.000 1.336 4 D CA -1.824 52.175 54.000 -0.003 0.000 0.976 4 D CB 1.873 42.672 40.800 -0.003 0.000 1.257 4 D HN 0.054 nan 8.370 nan 0.000 0.570 5 P HA -0.148 nan 4.420 nan 0.000 0.214 5 P C 1.959 179.246 177.300 -0.022 0.000 1.169 5 P CA 0.601 63.693 63.100 -0.012 0.000 0.908 5 P CB 0.396 32.096 31.700 -0.000 0.000 0.791 6 I N -0.265 120.311 120.570 0.009 0.000 2.087 6 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 6 I C 2.296 178.384 176.117 -0.048 0.000 1.054 6 I CA 2.133 63.421 61.300 -0.020 0.000 1.311 6 I CB -1.981 36.059 38.000 0.067 0.000 1.024 6 I HN -0.063 nan 8.210 nan 0.000 0.402 7 A N 0.646 123.449 122.820 -0.028 0.000 1.884 7 A HA -0.349 3.970 4.320 -0.000 0.000 0.219 7 A C 2.154 179.702 177.584 -0.059 0.000 1.197 7 A CA 2.612 54.622 52.037 -0.045 0.000 0.637 7 A CB -1.181 17.799 19.000 -0.033 0.000 0.827 7 A HN 0.522 nan 8.150 nan 0.000 0.450 8 D N -1.198 119.173 120.400 -0.048 0.000 2.116 8 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 8 D C 1.951 178.211 176.300 -0.067 0.000 0.998 8 D CA 1.987 55.956 54.000 -0.051 0.000 0.836 8 D CB -0.190 40.587 40.800 -0.040 0.000 0.951 8 D HN 0.474 nan 8.370 nan 0.000 0.449 9 M N -0.347 119.204 119.600 -0.082 0.000 2.077 9 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 9 M C 2.078 178.308 176.300 -0.116 0.000 1.070 9 M CA 1.240 56.478 55.300 -0.103 0.000 1.125 9 M CB -0.120 32.400 32.600 -0.134 0.000 1.339 9 M HN 0.145 nan 8.290 nan 0.000 0.409 10 L N -0.691 120.457 121.223 -0.125 0.000 2.081 10 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 10 L C 2.287 179.076 176.870 -0.136 0.000 1.080 10 L CA 1.608 56.362 54.840 -0.143 0.000 0.754 10 L CB -1.469 40.502 42.059 -0.146 0.000 0.893 10 L HN 0.376 nan 8.230 nan 0.000 0.433 11 T N -0.676 113.812 114.554 -0.111 0.000 2.701 11 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 11 T C 2.020 176.664 174.700 -0.092 0.000 1.040 11 T CA 0.987 63.027 62.100 -0.100 0.000 1.147 11 T CB -0.186 68.636 68.868 -0.077 0.000 0.865 11 T HN 0.277 nan 8.240 nan 0.000 0.426 12 R N 0.448 120.900 120.500 -0.079 0.000 2.119 12 R HA -0.103 4.237 4.340 -0.000 0.000 0.246 12 R C 2.390 178.643 176.300 -0.078 0.000 1.146 12 R CA 1.386 57.446 56.100 -0.066 0.000 0.962 12 R CB -0.782 29.485 30.300 -0.056 0.000 0.863 12 R HN 0.433 nan 8.270 nan 0.000 0.442 13 I N -0.016 120.493 120.570 -0.101 0.000 2.162 13 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 13 I C 2.850 178.889 176.117 -0.130 0.000 1.076 13 I CA 0.968 62.199 61.300 -0.116 0.000 1.353 13 I CB -0.319 37.597 38.000 -0.140 0.000 1.063 13 I HN 0.123 nan 8.210 nan 0.000 0.408 14 R N 0.893 121.304 120.500 -0.148 0.000 2.140 14 R HA -0.246 4.094 4.340 -0.000 0.000 0.250 14 R C 2.100 178.321 176.300 -0.131 0.000 1.150 14 R CA 2.119 58.122 56.100 -0.161 0.000 0.966 14 R CB -0.218 29.982 30.300 -0.167 0.000 0.869 14 R HN 0.406 nan 8.270 nan 0.000 0.445 15 N N 0.221 118.860 118.700 -0.103 0.000 2.054 15 N HA -0.137 4.603 4.740 -0.000 0.000 0.193 15 N C 1.716 177.182 175.510 -0.074 0.000 1.066 15 N CA 1.627 54.628 53.050 -0.081 0.000 0.853 15 N CB -0.976 37.475 38.487 -0.060 0.000 1.048 15 N HN 0.278 nan 8.380 nan 0.000 0.431 16 A N 0.663 123.451 122.820 -0.054 0.000 1.954 16 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 16 A C 2.333 179.908 177.584 -0.014 0.000 1.199 16 A CA 3.211 55.234 52.037 -0.023 0.000 0.657 16 A CB -1.665 17.330 19.000 -0.009 0.000 0.823 16 A HN 0.655 nan 8.150 nan 0.000 0.463 17 T N -2.507 112.012 114.554 -0.059 0.000 2.720 17 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 17 T C 1.933 176.510 174.700 -0.206 0.000 1.037 17 T CA 1.597 63.657 62.100 -0.066 0.000 1.144 17 T CB -0.295 68.466 68.868 -0.179 0.000 0.864 17 T HN 0.422 nan 8.240 nan 0.000 0.444 18 R N 1.037 121.404 120.500 -0.222 0.000 2.096 18 R HA 0.027 4.367 4.340 -0.000 0.000 0.235 18 R C 2.596 178.737 176.300 -0.265 0.000 1.127 18 R CA 1.315 57.245 56.100 -0.284 0.000 0.968 18 R CB -0.785 29.427 30.300 -0.147 0.000 0.861 18 R HN 0.581 nan 8.270 nan 0.000 0.440 19 V N -3.204 116.643 119.914 -0.111 0.000 3.573 19 V HA 0.040 4.160 4.120 -0.000 0.000 0.270 19 V C -0.168 175.998 176.094 0.120 0.000 1.221 19 V CA 0.237 62.551 62.300 0.023 0.000 1.163 19 V CB -0.810 31.029 31.823 0.026 0.000 0.847 19 V HN 0.506 nan 8.190 nan 0.000 0.468 20 Y N -1.227 119.085 120.300 0.020 0.000 4.134 20 Y HA -0.205 4.345 4.550 -0.000 0.000 0.234 20 Y C 1.095 176.952 175.900 -0.072 0.000 1.200 20 Y CA 0.868 58.878 58.100 -0.149 0.000 1.958 20 Y CB -2.272 35.969 38.460 -0.366 0.000 1.605 20 Y HN 0.421 nan 8.280 nan 0.000 0.690 21 K N 0.689 121.192 120.400 0.172 0.000 2.344 21 K HA -0.029 4.291 4.320 -0.000 0.000 0.260 21 K C 1.435 178.176 176.600 0.235 0.000 0.988 21 K CA 0.634 57.010 56.287 0.148 0.000 0.909 21 K CB 0.476 33.033 32.500 0.095 0.000 0.968 21 K HN 0.527 nan 8.250 nan 0.000 0.505 22 E N 0.411 120.718 120.200 0.179 0.000 2.045 22 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 22 E C 0.596 177.327 176.600 0.219 0.000 0.968 22 E CA 0.347 56.888 56.400 0.236 0.000 0.813 22 E CB 0.324 30.141 29.700 0.194 0.000 0.780 22 E HN 0.458 nan 8.360 nan 0.000 0.455 23 S N -1.349 114.421 115.700 0.117 0.000 2.667 23 S HA 0.466 4.936 4.470 -0.000 0.000 0.292 23 S C -0.751 173.810 174.600 -0.065 0.000 1.108 23 S CA 0.158 58.320 58.200 -0.065 0.000 0.992 23 S CB 1.739 64.869 63.200 -0.117 0.000 1.269 23 S HN 0.161 nan 8.310 nan 0.000 0.528 24 T N 1.598 116.074 114.554 -0.129 0.000 4.111 24 T HA 0.205 4.555 4.350 -0.000 0.000 0.370 24 T C -2.150 172.507 174.700 -0.073 0.000 0.846 24 T CA -0.671 61.385 62.100 -0.073 0.000 0.979 24 T CB -0.434 68.402 68.868 -0.052 0.000 1.246 24 T HN 0.593 nan 8.240 nan 0.000 0.443 25 D N 2.131 122.510 120.400 -0.034 0.000 2.371 25 D HA 0.552 5.192 4.640 -0.000 0.000 0.242 25 D C 0.352 176.711 176.300 0.099 0.000 1.218 25 D CA -0.069 53.956 54.000 0.042 0.000 0.945 25 D CB 1.707 42.533 40.800 0.045 0.000 1.137 25 D HN 0.667 nan 8.370 nan 0.000 0.464 26 V N -0.478 119.545 119.914 0.182 0.000 2.950 26 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 26 V C -2.985 173.063 176.094 -0.077 0.000 1.297 26 V CA -1.860 60.483 62.300 0.071 0.000 0.962 26 V CB 2.475 34.271 31.823 -0.046 0.000 1.081 26 V HN 0.251 nan 8.190 nan 0.000 0.432 27 P HA 0.255 nan 4.420 nan 0.000 0.261 27 P C -0.244 176.838 177.300 -0.364 0.000 1.183 27 P CA 0.673 63.390 63.100 -0.638 0.000 0.761 27 P CB 0.488 31.963 31.700 -0.376 0.000 0.785 28 A N 3.442 126.044 122.820 -0.363 0.000 2.440 28 A HA 0.486 4.806 4.320 -0.000 0.000 0.251 28 A C 0.373 177.883 177.584 -0.123 0.000 1.089 28 A CA 0.349 52.279 52.037 -0.179 0.000 0.779 28 A CB -0.124 18.810 19.000 -0.111 0.000 1.022 28 A HN 0.487 nan 8.150 nan 0.000 0.492 29 S N 2.481 118.132 115.700 -0.082 0.000 2.616 29 S HA 0.348 4.818 4.470 -0.000 0.000 0.276 29 S C 0.891 175.491 174.600 0.000 0.000 1.159 29 S CA -0.759 57.424 58.200 -0.029 0.000 1.000 29 S CB 0.720 63.914 63.200 -0.010 0.000 1.117 29 S HN 0.731 nan 8.310 nan 0.000 0.464 30 R N 1.923 122.442 120.500 0.032 0.000 2.248 30 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 30 R C 1.660 178.011 176.300 0.085 0.000 1.111 30 R CA 2.546 58.681 56.100 0.058 0.000 0.894 30 R CB -1.565 28.779 30.300 0.075 0.000 0.905 30 R HN 0.768 nan 8.270 nan 0.000 0.426 31 F N 1.741 121.671 119.950 -0.033 0.000 2.087 31 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 31 F C 2.408 178.174 175.800 -0.057 0.000 1.100 31 F CA 1.937 59.916 58.000 -0.035 0.000 1.226 31 F CB -0.411 38.572 39.000 -0.029 0.000 0.983 31 F HN 0.021 nan 8.300 nan 0.000 0.479 32 K N -0.023 120.256 120.400 -0.202 0.000 2.063 32 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 32 K C 2.255 178.643 176.600 -0.353 0.000 1.048 32 K CA 1.863 57.939 56.287 -0.352 0.000 0.928 32 K CB -0.362 32.010 32.500 -0.212 0.000 0.713 32 K HN 0.451 nan 8.250 nan 0.000 0.442 33 E N 0.430 120.482 120.200 -0.247 0.000 2.038 33 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 33 E C 1.853 178.337 176.600 -0.194 0.000 1.000 33 E CA 1.166 57.408 56.400 -0.263 0.000 0.803 33 E CB 0.144 29.797 29.700 -0.079 0.000 0.750 33 E HN 0.178 nan 8.360 nan 0.000 0.448 34 E N 0.469 120.605 120.200 -0.106 0.000 2.147 34 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 34 E C 2.117 178.644 176.600 -0.121 0.000 1.005 34 E CA 1.039 57.410 56.400 -0.048 0.000 0.810 34 E CB -0.221 29.511 29.700 0.053 0.000 0.736 34 E HN 0.465 nan 8.360 nan 0.000 0.460 35 I N 0.350 120.745 120.570 -0.292 0.000 2.141 35 I HA -0.269 3.901 4.170 -0.000 0.000 0.236 35 I C 2.559 178.569 176.117 -0.178 0.000 1.071 35 I CA 0.713 61.841 61.300 -0.286 0.000 1.345 35 I CB -0.533 37.196 38.000 -0.451 0.000 1.066 35 I HN 0.049 nan 8.210 nan 0.000 0.406 36 L N 0.625 121.699 121.223 -0.249 0.000 2.010 36 L HA -0.328 4.012 4.340 -0.000 0.000 0.219 36 L C 2.833 179.689 176.870 -0.024 0.000 1.077 36 L CA 1.752 56.465 54.840 -0.211 0.000 0.773 36 L CB -0.794 40.936 42.059 -0.548 0.000 0.892 36 L HN 0.304 nan 8.230 nan 0.000 0.436 37 R N 0.083 120.593 120.500 0.017 0.000 2.159 37 R HA -0.275 4.065 4.340 -0.000 0.000 0.252 37 R C 2.172 178.531 176.300 0.099 0.000 1.144 37 R CA 2.302 58.482 56.100 0.133 0.000 0.961 37 R CB -0.321 30.040 30.300 0.102 0.000 0.877 37 R HN 0.217 nan 8.270 nan 0.000 0.444 38 I N 0.617 121.224 120.570 0.062 0.000 2.163 38 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 38 I C 2.177 178.368 176.117 0.124 0.000 1.081 38 I CA 0.938 62.286 61.300 0.080 0.000 1.353 38 I CB -0.579 37.462 38.000 0.068 0.000 1.054 38 I HN 0.190 nan 8.210 nan 0.000 0.407 39 L N 0.462 121.764 121.223 0.131 0.000 2.010 39 L HA -0.325 4.015 4.340 -0.000 0.000 0.219 39 L C 2.684 179.683 176.870 0.215 0.000 1.077 39 L CA 2.494 57.476 54.840 0.237 0.000 0.773 39 L CB -2.102 40.036 42.059 0.132 0.000 0.892 39 L HN 0.335 nan 8.230 nan 0.000 0.436 40 A N -0.270 122.645 122.820 0.159 0.000 1.849 40 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 40 A C 2.521 180.149 177.584 0.072 0.000 1.202 40 A CA 2.188 54.305 52.037 0.133 0.000 0.629 40 A CB -0.787 18.313 19.000 0.166 0.000 0.834 40 A HN 0.409 nan 8.150 nan 0.000 0.447 41 R N -0.521 120.021 120.500 0.069 0.000 2.133 41 R HA -0.212 4.128 4.340 -0.000 0.000 0.245 41 R C 1.548 177.843 176.300 -0.009 0.000 1.137 41 R CA 2.004 58.124 56.100 0.033 0.000 0.947 41 R CB -0.376 29.951 30.300 0.044 0.000 0.865 41 R HN 0.478 nan 8.270 nan 0.000 0.437 42 E N -0.377 119.820 120.200 -0.006 0.000 2.515 42 E HA -0.013 4.337 4.350 -0.000 0.000 0.201 42 E C 0.586 176.974 176.600 -0.353 0.000 1.071 42 E CA 0.931 57.256 56.400 -0.124 0.000 0.880 42 E CB -0.165 29.527 29.700 -0.014 0.000 0.828 42 E HN 0.648 nan 8.360 nan 0.000 0.540 43 G N 0.989 109.661 108.800 -0.212 0.000 2.385 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.294 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.294 43 G C 0.101 174.785 174.900 -0.360 0.000 1.070 43 G CA 0.100 45.065 45.100 -0.225 0.000 1.172 43 G HN 0.242 nan 8.290 nan 0.000 0.516 44 F N -0.484 119.479 119.950 0.022 0.000 2.789 44 F HA 0.391 4.918 4.527 -0.000 0.000 0.320 44 F C 1.357 177.141 175.800 -0.026 0.000 1.079 44 F CA 0.153 58.154 58.000 0.001 0.000 1.205 44 F CB 0.543 39.542 39.000 -0.002 0.000 1.046 44 F HN 0.532 nan 8.300 nan 0.000 0.586 45 I N -3.444 117.223 120.570 0.161 0.000 2.802 45 I HA 0.417 4.587 4.170 -0.000 0.000 0.298 45 I C 0.272 176.457 176.117 0.113 0.000 1.176 45 I CA -0.977 60.391 61.300 0.113 0.000 1.025 45 I CB 1.950 40.023 38.000 0.122 0.000 1.243 45 I HN -0.346 nan 8.210 nan 0.000 0.424 46 K N 3.718 124.194 120.400 0.126 0.000 2.773 46 K HA 0.239 4.559 4.320 -0.000 0.000 0.222 46 K C 0.730 177.428 176.600 0.163 0.000 0.985 46 K CA 0.890 57.254 56.287 0.128 0.000 1.126 46 K CB -0.978 31.608 32.500 0.143 0.000 0.919 46 K HN 1.045 nan 8.250 nan 0.000 0.487 47 G N 1.204 110.114 108.800 0.182 0.000 2.527 47 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 47 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 47 G C -0.807 174.293 174.900 0.332 0.000 1.291 47 G CA -0.101 45.117 45.100 0.197 0.000 0.904 47 G HN 0.360 nan 8.290 nan 0.000 0.577 48 Y N -1.372 119.041 120.300 0.189 0.000 2.841 48 Y HA 0.649 5.199 4.550 -0.000 0.000 0.373 48 Y C -1.024 174.964 175.900 0.146 0.000 1.170 48 Y CA -0.160 58.033 58.100 0.157 0.000 1.196 48 Y CB 0.368 38.847 38.460 0.031 0.000 1.433 48 Y HN 1.545 nan 8.280 nan 0.000 0.479 49 E N 1.265 121.509 120.200 0.074 0.000 2.433 49 E HA 0.631 4.981 4.350 -0.000 0.000 0.278 49 E C -1.665 175.057 176.600 0.204 0.000 0.976 49 E CA -1.514 54.886 56.400 0.000 0.000 0.793 49 E CB 2.068 31.794 29.700 0.043 0.000 1.311 49 E HN 0.730 nan 8.360 nan 0.000 0.460 50 R N 0.665 121.258 120.500 0.155 0.000 2.490 50 R HA 0.509 4.849 4.340 -0.000 0.000 0.280 50 R C -0.300 176.074 176.300 0.123 0.000 1.077 50 R CA -0.297 55.895 56.100 0.154 0.000 1.065 50 R CB 1.074 31.446 30.300 0.120 0.000 1.003 50 R HN 0.409 nan 8.270 nan 0.000 0.470 51 V N 0.534 120.528 119.914 0.133 0.000 3.103 51 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 51 V C -1.106 175.067 176.094 0.133 0.000 1.322 51 V CA -1.030 61.339 62.300 0.114 0.000 1.063 51 V CB 2.598 34.480 31.823 0.099 0.000 1.090 51 V HN 0.620 nan 8.190 nan 0.000 0.462 52 D N -0.164 120.292 120.400 0.093 0.000 2.879 52 D HA 0.747 5.387 4.640 -0.000 0.000 0.236 52 D C -1.425 174.883 176.300 0.013 0.000 1.171 52 D CA -0.068 53.988 54.000 0.093 0.000 0.868 52 D CB 2.248 43.090 40.800 0.070 0.000 1.598 52 D HN 0.565 nan 8.370 nan 0.000 0.497 53 V N 1.313 121.212 119.914 -0.024 0.000 2.668 53 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 53 V C 0.369 176.416 176.094 -0.078 0.000 1.071 53 V CA -1.022 61.186 62.300 -0.154 0.000 0.894 53 V CB 1.678 33.222 31.823 -0.464 0.000 1.008 53 V HN 0.781 nan 8.190 nan 0.000 0.425 54 D N 3.022 123.390 120.400 -0.052 0.000 2.758 54 D HA -0.190 4.450 4.640 -0.000 0.000 0.191 54 D C 1.213 177.524 176.300 0.019 0.000 1.036 54 D CA 2.883 56.874 54.000 -0.014 0.000 1.030 54 D CB -1.126 39.670 40.800 -0.007 0.000 1.109 54 D HN 2.284 nan 8.370 nan 0.000 0.430 55 G N -1.231 107.589 108.800 0.034 0.000 2.175 55 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.182 55 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.182 55 G C -0.018 174.935 174.900 0.088 0.000 1.003 55 G CA 0.208 45.339 45.100 0.051 0.000 0.666 55 G HN 0.513 nan 8.290 nan 0.000 0.506 56 K N 1.250 121.742 120.400 0.152 0.000 2.259 56 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 56 K C -2.415 174.388 176.600 0.339 0.000 0.936 56 K CA -2.305 54.109 56.287 0.212 0.000 0.810 56 K CB 2.404 35.049 32.500 0.243 0.000 1.143 56 K HN 0.003 nan 8.250 nan 0.000 0.427 57 P HA -0.017 nan 4.420 nan 0.000 0.265 57 P C -1.161 176.150 177.300 0.018 0.000 1.222 57 P CA 0.319 63.497 63.100 0.130 0.000 0.767 57 P CB 0.231 31.946 31.700 0.027 0.000 0.801 58 Y N 2.447 122.754 120.300 0.012 0.000 2.662 58 Y HA 0.514 5.064 4.550 -0.000 0.000 0.335 58 Y C 0.439 176.348 175.900 0.014 0.000 1.066 58 Y CA -1.161 56.940 58.100 0.001 0.000 1.116 58 Y CB 1.406 39.861 38.460 -0.009 0.000 1.308 58 Y HN 0.101 nan 8.280 nan 0.000 0.502 59 L N 2.684 123.991 121.223 0.140 0.000 2.384 59 L HA 0.441 4.781 4.340 -0.000 0.000 0.261 59 L C -0.395 176.517 176.870 0.071 0.000 1.024 59 L CA -0.510 54.394 54.840 0.106 0.000 0.899 59 L CB 0.525 42.570 42.059 -0.024 0.000 1.243 59 L HN 0.341 nan 8.230 nan 0.000 0.449 60 R N 1.787 122.318 120.500 0.052 0.000 2.504 60 R HA 0.150 4.490 4.340 -0.000 0.000 0.291 60 R C -0.650 175.517 176.300 -0.222 0.000 0.974 60 R CA 0.049 56.056 56.100 -0.154 0.000 1.077 60 R CB 0.712 30.869 30.300 -0.238 0.000 0.926 60 R HN 0.206 nan 8.270 nan 0.000 0.407 61 V N 6.233 125.973 119.914 -0.291 0.000 2.350 61 V HA 0.172 4.292 4.120 -0.000 0.000 0.285 61 V C -0.720 175.205 176.094 -0.281 0.000 1.014 61 V CA -0.800 61.398 62.300 -0.171 0.000 0.831 61 V CB 1.024 32.800 31.823 -0.080 0.000 1.000 61 V HN 0.518 nan 8.190 nan 0.000 0.433 62 Y N 5.261 125.621 120.300 0.101 0.000 2.486 62 Y HA 0.399 4.949 4.550 -0.000 0.000 0.348 62 Y C 0.231 176.161 175.900 0.049 0.000 1.000 62 Y CA -0.585 57.560 58.100 0.075 0.000 1.253 62 Y CB 0.446 38.945 38.460 0.066 0.000 1.140 62 Y HN 0.405 nan 8.280 nan 0.000 0.526 63 L N 3.867 125.168 121.223 0.131 0.000 2.453 63 L HA 0.327 4.667 4.340 -0.000 0.000 0.261 63 L C 0.089 176.926 176.870 -0.055 0.000 1.179 63 L CA -0.503 54.323 54.840 -0.024 0.000 0.813 63 L CB 0.546 42.546 42.059 -0.099 0.000 1.110 63 L HN 0.505 nan 8.230 nan 0.000 0.466 64 K N 0.649 120.870 120.400 -0.300 0.000 2.371 64 K HA 0.608 4.928 4.320 -0.000 0.000 0.251 64 K C -1.609 174.713 176.600 -0.463 0.000 0.934 64 K CA -0.521 55.651 56.287 -0.191 0.000 0.798 64 K CB 1.339 33.815 32.500 -0.040 0.000 1.204 64 K HN 0.370 nan 8.250 nan 0.000 0.427 65 Y N -0.189 120.172 120.300 0.101 0.000 2.805 65 Y HA 0.506 5.056 4.550 -0.000 0.000 0.323 65 Y C 0.829 176.783 175.900 0.090 0.000 1.279 65 Y CA -0.791 57.375 58.100 0.111 0.000 1.103 65 Y CB 1.038 39.608 38.460 0.182 0.000 1.324 65 Y HN 0.701 nan 8.280 nan 0.000 0.498 66 G N 0.062 109.036 108.800 0.289 0.000 2.630 66 G HA2 0.596 4.556 3.960 -0.000 0.000 0.223 66 G HA3 0.596 4.556 3.960 -0.000 0.000 0.223 66 G C -2.628 172.350 174.900 0.130 0.000 1.434 66 G CA -1.202 43.998 45.100 0.167 0.000 1.057 66 G HN 0.401 nan 8.290 nan 0.000 0.570 67 P HA 0.356 nan 4.420 nan 0.000 0.298 67 P C -0.954 176.353 177.300 0.011 0.000 1.341 67 P CA -0.904 62.221 63.100 0.040 0.000 0.988 67 P CB 2.174 33.896 31.700 0.037 0.000 1.265 68 R N 2.239 122.726 120.500 -0.021 0.000 2.504 68 R HA 0.010 4.350 4.340 -0.000 0.000 0.291 68 R C 0.380 176.666 176.300 -0.023 0.000 0.974 68 R CA 0.194 56.266 56.100 -0.047 0.000 1.077 68 R CB 0.279 30.544 30.300 -0.058 0.000 0.926 68 R HN 0.467 nan 8.270 nan 0.000 0.407 69 R N 1.946 122.433 120.500 -0.023 0.000 2.574 69 R HA 0.124 4.464 4.340 -0.000 0.000 0.266 69 R C -0.260 176.034 176.300 -0.011 0.000 1.157 69 R CA -0.382 55.715 56.100 -0.005 0.000 1.187 69 R CB 0.677 30.981 30.300 0.006 0.000 1.179 69 R HN 0.613 nan 8.270 nan 0.000 0.600 70 Q N -0.544 119.254 119.800 -0.002 0.000 2.240 70 Q HA 0.378 4.718 4.340 -0.000 0.000 0.260 70 Q C 0.289 176.287 176.000 -0.004 0.000 1.018 70 Q CA 0.068 55.869 55.803 -0.005 0.000 0.898 70 Q CB 1.563 30.301 28.738 0.000 0.000 1.301 70 Q HN 0.899 nan 8.270 nan 0.000 0.469 71 G N 1.611 110.408 108.800 -0.005 0.000 2.547 71 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.271 71 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.271 71 G C -2.097 172.799 174.900 -0.006 0.000 1.209 71 G CA -0.311 44.788 45.100 -0.003 0.000 0.959 71 G HN 0.599 nan 8.290 nan 0.000 0.563 72 P HA 0.388 nan 4.420 nan 0.000 0.271 72 P C -0.265 177.032 177.300 -0.005 0.000 1.216 72 P CA 1.164 64.262 63.100 -0.003 0.000 0.771 72 P CB 1.083 32.784 31.700 0.002 0.000 0.864 73 D N 3.818 124.211 120.400 -0.012 0.000 3.729 73 D HA -0.104 4.536 4.640 -0.000 0.000 0.242 73 D C -1.609 174.672 176.300 -0.033 0.000 1.091 73 D CA -0.059 53.930 54.000 -0.019 0.000 1.096 73 D CB -0.556 40.245 40.800 0.002 0.000 0.901 73 D HN 0.327 nan 8.370 nan 0.000 0.416 74 P HA 0.006 nan 4.420 nan 0.000 0.255 74 P C 0.189 177.410 177.300 -0.132 0.000 1.357 74 P CA -0.040 63.016 63.100 -0.074 0.000 0.839 74 P CB 0.072 31.728 31.700 -0.072 0.000 1.356 75 R N 1.430 121.835 120.500 -0.158 0.000 2.442 75 R HA 0.229 4.569 4.340 -0.000 0.000 0.291 75 R C -2.035 174.156 176.300 -0.182 0.000 1.069 75 R CA -1.554 54.350 56.100 -0.327 0.000 1.022 75 R CB -0.419 29.716 30.300 -0.274 0.000 0.976 75 R HN 0.154 nan 8.270 nan 0.000 0.443 76 P HA -0.124 nan 4.420 nan 0.000 0.270 76 P C -0.548 176.874 177.300 0.203 0.000 1.221 76 P CA 0.002 63.111 63.100 0.016 0.000 0.788 76 P CB 0.511 32.231 31.700 0.033 0.000 0.904 77 E N 0.797 121.097 120.200 0.168 0.000 2.343 77 E HA 0.048 4.398 4.350 -0.000 0.000 0.269 77 E C -0.356 176.328 176.600 0.140 0.000 1.047 77 E CA -0.584 55.891 56.400 0.124 0.000 0.874 77 E CB 0.407 30.155 29.700 0.080 0.000 1.033 77 E HN 0.264 nan 8.360 nan 0.000 0.409 78 Q N 2.646 122.428 119.800 -0.030 0.000 2.288 78 Q HA 0.059 4.399 4.340 -0.000 0.000 0.258 78 Q C 0.906 176.777 176.000 -0.215 0.000 0.957 78 Q CA -0.036 55.706 55.803 -0.102 0.000 0.919 78 Q CB 1.721 30.319 28.738 -0.233 0.000 1.185 78 Q HN 0.533 nan 8.270 nan 0.000 0.408 79 V N 3.161 123.039 119.914 -0.061 0.000 2.343 79 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 79 V C 1.214 177.429 176.094 0.200 0.000 1.051 79 V CA 1.414 63.760 62.300 0.077 0.000 1.036 79 V CB -0.064 31.798 31.823 0.065 0.000 0.654 79 V HN 0.628 nan 8.190 nan 0.000 0.451 80 I N -0.189 120.403 120.570 0.037 0.000 2.282 80 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 80 I C 0.924 176.983 176.117 -0.097 0.000 1.090 80 I CA -0.363 60.940 61.300 0.004 0.000 1.231 80 I CB 0.691 38.591 38.000 -0.167 0.000 1.434 80 I HN 0.311 nan 8.210 nan 0.000 0.487 81 H N 3.433 122.412 119.070 -0.151 0.000 3.446 81 H HA 0.092 4.648 4.556 -0.000 0.000 0.314 81 H C 0.478 175.532 175.328 -0.457 0.000 1.099 81 H CA 0.198 56.097 56.048 -0.249 0.000 1.444 81 H CB -0.520 29.099 29.762 -0.240 0.000 1.762 81 H HN 0.477 nan 8.280 nan 0.000 0.986 82 H N 0.259 118.835 119.070 -0.823 0.000 2.998 82 H HA 0.163 4.719 4.556 -0.000 0.000 0.353 82 H C -0.010 174.893 175.328 -0.708 0.000 1.099 82 H CA 1.114 56.560 56.048 -1.003 0.000 1.393 82 H CB 0.104 28.615 29.762 -2.085 0.000 1.343 82 H HN 0.458 nan 8.280 nan 0.000 0.609 83 I N 4.368 124.405 120.570 -0.888 0.000 2.426 83 I HA 0.101 4.271 4.170 -0.000 0.000 0.238 83 I C -1.405 174.418 176.117 -0.489 0.000 1.375 83 I CA -0.345 60.626 61.300 -0.548 0.000 1.312 83 I CB -0.198 37.546 38.000 -0.426 0.000 1.702 83 I HN 0.785 nan 8.210 nan 0.000 0.421 84 R N 4.663 124.907 120.500 -0.425 0.000 2.832 84 R HA 0.666 5.006 4.340 -0.000 0.000 0.271 84 R C -0.804 175.423 176.300 -0.121 0.000 0.996 84 R CA -0.980 54.962 56.100 -0.264 0.000 0.977 84 R CB 1.620 31.777 30.300 -0.239 0.000 1.168 84 R HN 0.339 nan 8.270 nan 0.000 0.482 85 R N 1.681 122.126 120.500 -0.091 0.000 2.441 85 R HA 0.271 4.611 4.340 -0.000 0.000 0.284 85 R C 0.291 176.577 176.300 -0.023 0.000 1.070 85 R CA -0.086 55.985 56.100 -0.050 0.000 1.047 85 R CB 0.765 31.037 30.300 -0.048 0.000 1.016 85 R HN 0.893 nan 8.270 nan 0.000 0.477 86 I N -0.071 120.495 120.570 -0.006 0.000 3.393 86 I HA 0.046 4.216 4.170 -0.000 0.000 0.250 86 I C 0.706 176.809 176.117 -0.023 0.000 1.122 86 I CA 0.153 61.451 61.300 -0.002 0.000 1.484 86 I CB -0.127 37.882 38.000 0.015 0.000 1.468 86 I HN 0.402 nan 8.210 nan 0.000 0.461 87 S N 3.141 118.826 115.700 -0.026 0.000 2.485 87 S HA 0.244 4.714 4.470 -0.000 0.000 0.312 87 S C -0.176 174.394 174.600 -0.049 0.000 1.102 87 S CA -0.541 57.619 58.200 -0.067 0.000 1.066 87 S CB -0.553 62.591 63.200 -0.093 0.000 1.102 87 S HN 0.070 nan 8.310 nan 0.000 0.519 88 K N 4.861 125.230 120.400 -0.052 0.000 2.109 88 K HA 0.504 4.824 4.320 -0.000 0.000 0.243 88 K C -2.528 174.044 176.600 -0.046 0.000 1.006 88 K CA -2.334 53.931 56.287 -0.037 0.000 0.917 88 K CB 0.063 32.543 32.500 -0.033 0.000 1.081 88 K HN 0.347 nan 8.250 nan 0.000 0.468 89 P HA -0.074 nan 4.420 nan 0.000 0.268 89 P C 0.129 177.408 177.300 -0.035 0.000 1.208 89 P CA 0.457 63.539 63.100 -0.030 0.000 0.777 89 P CB 0.213 31.902 31.700 -0.019 0.000 0.875 90 G N 2.273 111.051 108.800 -0.035 0.000 2.370 90 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.293 90 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.293 90 G C 0.229 175.101 174.900 -0.046 0.000 0.992 90 G CA 0.051 45.130 45.100 -0.034 0.000 1.247 90 G HN 0.742 nan 8.290 nan 0.000 0.505 91 R N -1.466 118.992 120.500 -0.071 0.000 1.973 91 R HA -0.049 4.291 4.340 -0.000 0.000 0.203 91 R C 0.155 176.365 176.300 -0.150 0.000 0.947 91 R CA -0.451 55.593 56.100 -0.092 0.000 0.697 91 R CB -0.902 29.359 30.300 -0.065 0.000 1.531 91 R HN 0.496 nan 8.270 nan 0.000 0.286 92 R N -0.169 120.191 120.500 -0.234 0.000 2.438 92 R HA 0.513 4.853 4.340 -0.000 0.000 0.287 92 R C 0.046 175.984 176.300 -0.604 0.000 1.077 92 R CA -0.152 55.688 56.100 -0.434 0.000 1.034 92 R CB 0.938 30.902 30.300 -0.561 0.000 0.993 92 R HN 0.091 nan 8.270 nan 0.000 0.459 93 V N 4.715 124.298 119.914 -0.552 0.000 2.487 93 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 93 V C -0.920 175.015 176.094 -0.265 0.000 1.028 93 V CA -0.834 61.249 62.300 -0.362 0.000 0.860 93 V CB 1.178 32.916 31.823 -0.141 0.000 0.991 93 V HN 0.625 nan 8.190 nan 0.000 0.427 94 Y N 3.394 123.699 120.300 0.008 0.000 2.409 94 Y HA 0.781 5.331 4.550 -0.000 0.000 0.343 94 Y C 0.037 175.942 175.900 0.009 0.000 0.973 94 Y CA -1.362 56.742 58.100 0.007 0.000 1.064 94 Y CB 2.423 40.883 38.460 0.001 0.000 1.207 94 Y HN 0.566 nan 8.280 nan 0.000 0.452 95 V N -0.462 119.554 119.914 0.171 0.000 2.914 95 V HA 0.994 5.114 4.120 -0.000 0.000 0.314 95 V C -0.158 175.976 176.094 0.068 0.000 1.084 95 V CA -0.897 61.461 62.300 0.097 0.000 0.963 95 V CB 1.573 33.439 31.823 0.071 0.000 1.025 95 V HN 0.871 nan 8.190 nan 0.000 0.432 96 G N 0.503 109.330 108.800 0.045 0.000 2.389 96 G HA2 0.492 4.452 3.960 -0.000 0.000 0.317 96 G HA3 0.492 4.452 3.960 -0.000 0.000 0.317 96 G C 0.757 175.672 174.900 0.025 0.000 1.137 96 G CA -0.040 45.075 45.100 0.026 0.000 0.870 96 G HN 1.716 nan 8.290 nan 0.000 0.496 97 V N 1.945 121.871 119.914 0.020 0.000 2.285 97 V HA -0.363 3.757 4.120 -0.000 0.000 0.260 97 V C 2.618 178.723 176.094 0.018 0.000 1.089 97 V CA 3.235 65.547 62.300 0.020 0.000 1.082 97 V CB -0.451 31.380 31.823 0.014 0.000 0.681 97 V HN 0.789 nan 8.190 nan 0.000 0.452 98 K N 0.302 120.711 120.400 0.015 0.000 2.360 98 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 98 K C 1.914 178.523 176.600 0.015 0.000 1.046 98 K CA 1.807 58.102 56.287 0.013 0.000 0.945 98 K CB -0.302 32.204 32.500 0.010 0.000 0.750 98 K HN 0.736 nan 8.250 nan 0.000 0.464 99 E N 0.248 120.461 120.200 0.021 0.000 2.460 99 E HA 0.144 4.494 4.350 -0.000 0.000 0.200 99 E C -0.077 176.539 176.600 0.027 0.000 1.011 99 E CA -0.265 56.149 56.400 0.024 0.000 0.912 99 E CB 0.295 30.014 29.700 0.031 0.000 0.953 99 E HN 0.227 nan 8.360 nan 0.000 0.494 100 I N 4.355 124.942 120.570 0.029 0.000 2.880 100 I HA -0.029 4.141 4.170 -0.000 0.000 0.296 100 I C -1.729 174.403 176.117 0.025 0.000 1.220 100 I CA -1.049 60.271 61.300 0.033 0.000 1.435 100 I CB -0.262 37.758 38.000 0.033 0.000 1.339 100 I HN -0.094 nan 8.210 nan 0.000 0.583 101 P HA 0.243 nan 4.420 nan 0.000 0.278 101 P C -0.995 176.310 177.300 0.008 0.000 1.258 101 P CA -0.745 62.366 63.100 0.017 0.000 0.811 101 P CB 0.687 32.401 31.700 0.023 0.000 1.063 102 R N 0.702 121.196 120.500 -0.010 0.000 3.657 102 R HA 0.275 4.615 4.340 -0.000 0.000 0.220 102 R C -0.303 175.966 176.300 -0.052 0.000 1.548 102 R CA -0.589 55.494 56.100 -0.028 0.000 1.465 102 R CB -0.382 29.892 30.300 -0.042 0.000 1.330 102 R HN 0.243 nan 8.270 nan 0.000 0.707 103 V N 3.978 123.875 119.914 -0.028 0.000 2.441 103 V HA -0.095 4.025 4.120 -0.000 0.000 0.279 103 V C 1.103 177.093 176.094 -0.175 0.000 0.990 103 V CA 0.372 62.639 62.300 -0.055 0.000 1.116 103 V CB -0.384 31.466 31.823 0.046 0.000 0.977 103 V HN 0.746 nan 8.190 nan 0.000 0.470 104 R N 3.897 124.192 120.500 -0.341 0.000 3.152 104 R HA -0.188 4.152 4.340 -0.000 0.000 0.252 104 R C 1.040 177.165 176.300 -0.291 0.000 0.930 104 R CA 0.762 56.558 56.100 -0.507 0.000 0.642 104 R CB -1.384 28.433 30.300 -0.805 0.000 1.205 104 R HN 0.972 nan 8.270 nan 0.000 0.452 105 R N -0.790 119.588 120.500 -0.204 0.000 3.538 105 R HA -0.328 4.012 4.340 -0.000 0.000 0.252 105 R C 1.099 177.338 176.300 -0.103 0.000 1.050 105 R CA 2.832 58.852 56.100 -0.133 0.000 0.699 105 R CB -1.463 28.757 30.300 -0.132 0.000 1.066 105 R HN 1.147 nan 8.270 nan 0.000 0.477 106 G N -2.215 106.528 108.800 -0.095 0.000 2.697 106 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.200 106 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.200 106 G C 0.691 175.566 174.900 -0.041 0.000 1.106 106 G CA -0.009 45.057 45.100 -0.055 0.000 0.748 106 G HN 0.250 nan 8.290 nan 0.000 0.503 107 L N 1.791 122.972 121.223 -0.071 0.000 2.549 107 L HA 0.351 4.691 4.340 -0.000 0.000 0.229 107 L C 1.692 178.600 176.870 0.063 0.000 1.158 107 L CA 0.946 55.773 54.840 -0.022 0.000 0.842 107 L CB -1.064 40.965 42.059 -0.050 0.000 0.952 107 L HN 0.472 nan 8.230 nan 0.000 0.452 108 G N 0.741 109.562 108.800 0.035 0.000 2.753 108 G HA2 0.652 4.612 3.960 -0.000 0.000 0.285 108 G HA3 0.652 4.612 3.960 -0.000 0.000 0.285 108 G C -0.795 174.222 174.900 0.195 0.000 1.344 108 G CA -0.407 44.810 45.100 0.194 0.000 1.050 108 G HN 0.091 nan 8.290 nan 0.000 0.532 109 I N -3.787 116.935 120.570 0.253 0.000 3.174 109 I HA 0.904 5.074 4.170 -0.000 0.000 0.313 109 I C -0.430 175.782 176.117 0.160 0.000 1.155 109 I CA -1.686 59.733 61.300 0.198 0.000 0.977 109 I CB 2.155 40.315 38.000 0.267 0.000 1.248 109 I HN 0.847 nan 8.210 nan 0.000 0.453 110 A N 3.690 126.582 122.820 0.120 0.000 2.408 110 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 110 A C -0.999 176.636 177.584 0.086 0.000 1.040 110 A CA -0.397 51.699 52.037 0.098 0.000 0.707 110 A CB 0.865 19.915 19.000 0.085 0.000 1.235 110 A HN 0.707 nan 8.150 nan 0.000 0.418 111 I N 3.445 124.060 120.570 0.074 0.000 2.291 111 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 111 I C -1.003 175.167 176.117 0.088 0.000 1.050 111 I CA -0.379 60.964 61.300 0.072 0.000 1.245 111 I CB 0.844 38.871 38.000 0.044 0.000 1.405 111 I HN 0.454 nan 8.210 nan 0.000 0.478 112 L N 5.517 126.796 121.223 0.093 0.000 2.322 112 L HA 0.379 4.719 4.340 -0.000 0.000 0.279 112 L C 0.413 177.357 176.870 0.124 0.000 1.036 112 L CA -0.038 54.864 54.840 0.104 0.000 0.807 112 L CB 1.648 43.758 42.059 0.085 0.000 1.226 112 L HN 0.482 nan 8.230 nan 0.000 0.433 113 S N 0.997 116.782 115.700 0.141 0.000 2.442 113 S HA 0.794 5.264 4.470 -0.000 0.000 0.297 113 S C -0.160 174.484 174.600 0.073 0.000 1.131 113 S CA -0.253 58.028 58.200 0.135 0.000 1.092 113 S CB 0.474 63.745 63.200 0.118 0.000 0.998 113 S HN 0.802 nan 8.310 nan 0.000 0.478 114 T N 0.552 115.137 114.554 0.051 0.000 2.888 114 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 114 T C 1.144 175.846 174.700 0.003 0.000 1.063 114 T CA -0.075 62.038 62.100 0.023 0.000 1.010 114 T CB 0.887 69.772 68.868 0.028 0.000 1.214 114 T HN 0.739 nan 8.240 nan 0.000 0.533 115 S N -0.663 115.029 115.700 -0.013 0.000 2.555 115 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 115 S C 1.313 175.910 174.600 -0.005 0.000 0.978 115 S CA 0.273 58.462 58.200 -0.019 0.000 0.934 115 S CB -0.540 62.643 63.200 -0.029 0.000 0.766 115 S HN 0.703 nan 8.310 nan 0.000 0.533 116 K N 0.618 121.021 120.400 0.006 0.000 2.354 116 K HA 0.388 4.708 4.320 -0.000 0.000 0.194 116 K C 0.807 177.422 176.600 0.025 0.000 1.038 116 K CA 0.409 56.704 56.287 0.013 0.000 1.052 116 K CB 0.659 33.168 32.500 0.015 0.000 0.861 116 K HN 0.531 nan 8.250 nan 0.000 0.535 117 G N 0.420 109.239 108.800 0.032 0.000 2.355 117 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.619 117 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.619 117 G C -1.197 173.748 174.900 0.076 0.000 1.337 117 G CA -1.090 44.042 45.100 0.052 0.000 0.993 117 G HN -0.118 nan 8.290 nan 0.000 0.599 118 V N 0.763 120.743 119.914 0.110 0.000 2.637 118 V HA 0.644 4.764 4.120 -0.000 0.000 0.296 118 V C 0.658 176.807 176.094 0.092 0.000 1.046 118 V CA 1.133 63.515 62.300 0.136 0.000 1.066 118 V CB 0.304 32.241 31.823 0.189 0.000 0.968 118 V HN 1.374 nan 8.190 nan 0.000 0.483 119 L N 2.075 123.349 121.223 0.085 0.000 2.866 119 L HA 0.589 4.929 4.340 -0.000 0.000 0.262 119 L C -0.087 176.824 176.870 0.069 0.000 0.986 119 L CA -0.995 53.886 54.840 0.069 0.000 0.925 119 L CB 1.650 43.744 42.059 0.058 0.000 1.484 119 L HN 0.583 nan 8.230 nan 0.000 0.414 120 T N -2.398 112.197 114.554 0.068 0.000 2.791 120 T HA 0.092 4.442 4.350 -0.000 0.000 0.323 120 T C 0.866 175.604 174.700 0.063 0.000 1.082 120 T CA 0.593 62.737 62.100 0.073 0.000 1.084 120 T CB 0.391 69.303 68.868 0.073 0.000 0.992 120 T HN 0.905 nan 8.240 nan 0.000 0.547 121 D N 1.938 122.376 120.400 0.064 0.000 2.081 121 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 121 D C 2.059 178.384 176.300 0.042 0.000 0.986 121 D CA 1.064 55.096 54.000 0.053 0.000 0.837 121 D CB -0.543 40.287 40.800 0.051 0.000 0.985 121 D HN 0.651 nan 8.370 nan 0.000 0.448 122 R N 0.904 121.428 120.500 0.039 0.000 2.133 122 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 122 R C 2.463 178.780 176.300 0.029 0.000 1.151 122 R CA 1.782 57.900 56.100 0.029 0.000 0.971 122 R CB -0.117 30.198 30.300 0.026 0.000 0.866 122 R HN 0.363 nan 8.270 nan 0.000 0.447 123 E N -0.550 119.671 120.200 0.035 0.000 2.023 123 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 123 E C 1.914 178.532 176.600 0.031 0.000 1.003 123 E CA 1.498 57.917 56.400 0.033 0.000 0.809 123 E CB -0.150 29.574 29.700 0.040 0.000 0.755 123 E HN 0.434 nan 8.360 nan 0.000 0.449 124 A N 1.174 124.015 122.820 0.035 0.000 1.852 124 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 124 A C 2.097 179.697 177.584 0.025 0.000 1.215 124 A CA 2.188 54.245 52.037 0.033 0.000 0.641 124 A CB -0.836 18.187 19.000 0.039 0.000 0.838 124 A HN 0.201 nan 8.150 nan 0.000 0.450 125 R N -0.187 120.328 120.500 0.025 0.000 2.153 125 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 125 R C 2.289 178.599 176.300 0.016 0.000 1.158 125 R CA 2.314 58.426 56.100 0.019 0.000 0.975 125 R CB -0.286 30.025 30.300 0.018 0.000 0.871 125 R HN 0.687 nan 8.270 nan 0.000 0.450 126 K N -0.007 120.404 120.400 0.017 0.000 1.965 126 K HA -0.140 4.180 4.320 -0.000 0.000 0.214 126 K C 1.638 178.246 176.600 0.014 0.000 1.046 126 K CA 1.427 57.723 56.287 0.015 0.000 0.944 126 K CB -0.098 32.411 32.500 0.016 0.000 0.726 126 K HN 0.119 nan 8.250 nan 0.000 0.441 127 L N 1.031 122.264 121.223 0.016 0.000 2.549 127 L HA 0.005 4.345 4.340 -0.000 0.000 0.230 127 L C 1.114 177.991 176.870 0.012 0.000 1.162 127 L CA 1.623 56.471 54.840 0.014 0.000 0.834 127 L CB -1.965 40.103 42.059 0.016 0.000 0.947 127 L HN 0.704 nan 8.230 nan 0.000 0.452 128 G N 1.140 109.947 108.800 0.013 0.000 2.359 128 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.298 128 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.298 128 G C 0.093 174.999 174.900 0.010 0.000 1.030 128 G CA 0.443 45.550 45.100 0.011 0.000 1.149 128 G HN 0.472 nan 8.290 nan 0.000 0.512 129 V N -1.777 118.145 119.914 0.013 0.000 2.663 129 V HA 0.814 4.934 4.120 -0.000 0.000 0.286 129 V C 0.745 176.849 176.094 0.016 0.000 1.085 129 V CA -0.298 62.008 62.300 0.010 0.000 0.916 129 V CB 0.871 32.698 31.823 0.007 0.000 1.039 129 V HN 1.282 nan 8.190 nan 0.000 0.453 130 G N 2.157 110.967 108.800 0.017 0.000 2.570 130 G HA2 0.832 4.792 3.960 -0.000 0.000 0.276 130 G HA3 0.832 4.792 3.960 -0.000 0.000 0.276 130 G C 0.445 175.359 174.900 0.024 0.000 1.346 130 G CA 0.250 45.366 45.100 0.028 0.000 1.034 130 G HN 1.721 nan 8.290 nan 0.000 0.512 131 G N -1.632 107.195 108.800 0.045 0.000 2.586 131 G HA2 0.334 4.294 3.960 -0.000 0.000 0.105 131 G HA3 0.334 4.294 3.960 -0.000 0.000 0.105 131 G C -1.122 173.863 174.900 0.142 0.000 1.129 131 G CA -0.150 44.977 45.100 0.044 0.000 1.127 131 G HN 0.706 nan 8.290 nan 0.000 0.532 132 E N 0.747 121.056 120.200 0.182 0.000 2.146 132 E HA 0.520 4.870 4.350 -0.000 0.000 0.282 132 E C -0.054 176.640 176.600 0.157 0.000 0.989 132 E CA -0.487 56.083 56.400 0.283 0.000 0.799 132 E CB 0.923 30.814 29.700 0.317 0.000 1.088 132 E HN 0.342 nan 8.360 nan 0.000 0.397 133 L N 5.372 126.666 121.223 0.118 0.000 2.483 133 L HA 0.043 4.383 4.340 -0.000 0.000 0.276 133 L C 0.847 177.766 176.870 0.081 0.000 1.213 133 L CA 0.495 55.385 54.840 0.084 0.000 0.843 133 L CB 0.537 42.629 42.059 0.056 0.000 1.107 133 L HN 0.808 nan 8.230 nan 0.000 0.487 134 I N 1.111 121.731 120.570 0.084 0.000 4.530 134 I HA 0.062 4.232 4.170 -0.000 0.000 0.318 134 I C -0.255 175.888 176.117 0.043 0.000 1.257 134 I CA 0.149 61.502 61.300 0.088 0.000 1.301 134 I CB 0.912 38.998 38.000 0.143 0.000 1.297 134 I HN 0.677 nan 8.210 nan 0.000 0.451 135 C N 0.375 119.696 119.300 0.035 0.000 3.102 135 C HA 0.240 4.700 4.460 -0.000 0.000 0.386 135 C C -0.138 174.871 174.990 0.031 0.000 1.065 135 C CA -1.130 57.894 59.018 0.009 0.000 1.299 135 C CB -0.846 26.869 27.740 -0.042 0.000 1.660 135 C HN 0.413 nan 8.230 nan 0.000 0.517 136 E N 1.981 122.230 120.200 0.081 0.000 2.652 136 E HA 0.345 4.695 4.350 -0.000 0.000 0.255 136 E C -0.504 176.190 176.600 0.156 0.000 0.952 136 E CA 0.594 57.100 56.400 0.178 0.000 0.947 136 E CB 0.607 30.461 29.700 0.258 0.000 0.912 136 E HN 0.697 nan 8.360 nan 0.000 0.489 137 V N 7.384 127.406 119.914 0.179 0.000 2.623 137 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 137 V C -0.481 175.684 176.094 0.117 0.000 1.054 137 V CA -0.704 61.576 62.300 -0.033 0.000 0.882 137 V CB 1.101 32.779 31.823 -0.242 0.000 1.002 137 V HN 0.787 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.234 121.300 -0.110 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.351 57.345 0.010 0.000 1.226 138 W CB 0.000 29.489 29.460 0.049 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535