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 2wdh_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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 4.258 125.472 121.223 -0.015 0.000 3.121 2 L HA -0.187 4.152 4.340 -0.000 0.000 0.581 2 L C 1.076 177.934 176.870 -0.020 0.000 1.002 2 L CA 1.560 56.389 54.840 -0.018 0.000 1.291 2 L CB -1.019 41.029 42.059 -0.019 0.000 1.409 2 L HN 0.904 nan 8.230 nan 0.000 0.691 3 T N 0.597 115.139 114.554 -0.020 0.000 2.614 3 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 3 T C 0.710 175.396 174.700 -0.023 0.000 1.055 3 T CA 1.268 63.355 62.100 -0.021 0.000 1.162 3 T CB 0.106 68.962 68.868 -0.021 0.000 0.863 3 T HN 0.753 nan 8.240 nan 0.000 0.414 4 D N 1.597 121.984 120.400 -0.023 0.000 2.408 4 D HA 0.331 4.971 4.640 -0.000 0.000 0.243 4 D C -2.255 174.036 176.300 -0.016 0.000 1.075 4 D CA -2.276 51.711 54.000 -0.020 0.000 0.832 4 D CB 2.473 43.261 40.800 -0.021 0.000 1.162 4 D HN -0.017 nan 8.370 nan 0.000 0.515 5 P HA 0.012 nan 4.420 nan 0.000 0.213 5 P C 1.641 178.943 177.300 0.003 0.000 1.169 5 P CA 0.342 63.438 63.100 -0.007 0.000 0.885 5 P CB 0.440 32.139 31.700 -0.002 0.000 0.779 6 I N 0.700 121.294 120.570 0.039 0.000 2.091 6 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 6 I C 2.415 178.527 176.117 -0.008 0.000 1.046 6 I CA 2.293 63.621 61.300 0.047 0.000 1.306 6 I CB -1.714 36.362 38.000 0.126 0.000 1.018 6 I HN -0.104 nan 8.210 nan 0.000 0.404 7 A N -0.177 122.635 122.820 -0.014 0.000 1.908 7 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 7 A C 2.047 179.603 177.584 -0.047 0.000 1.181 7 A CA 2.295 54.308 52.037 -0.039 0.000 0.627 7 A CB -1.148 17.828 19.000 -0.039 0.000 0.818 7 A HN 0.554 nan 8.150 nan 0.000 0.445 8 D N -0.614 119.765 120.400 -0.035 0.000 2.137 8 D HA -0.288 4.352 4.640 -0.000 0.000 0.189 8 D C 1.995 178.270 176.300 -0.042 0.000 0.998 8 D CA 2.389 56.368 54.000 -0.035 0.000 0.839 8 D CB -0.294 40.490 40.800 -0.027 0.000 0.962 8 D HN 0.439 nan 8.370 nan 0.000 0.446 9 M N -0.385 119.190 119.600 -0.043 0.000 2.110 9 M HA -0.250 4.230 4.480 -0.000 0.000 0.257 9 M C 2.241 178.500 176.300 -0.070 0.000 1.071 9 M CA 1.716 56.984 55.300 -0.053 0.000 1.096 9 M CB -0.362 32.200 32.600 -0.063 0.000 1.300 9 M HN 0.223 nan 8.290 nan 0.000 0.411 10 L N -0.045 121.130 121.223 -0.081 0.000 2.051 10 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 10 L C 2.369 179.173 176.870 -0.110 0.000 1.076 10 L CA 2.241 57.018 54.840 -0.105 0.000 0.758 10 L CB -1.079 40.915 42.059 -0.108 0.000 0.890 10 L HN 0.452 nan 8.230 nan 0.000 0.433 11 T N -1.709 112.790 114.554 -0.092 0.000 2.851 11 T HA -0.148 4.201 4.350 -0.000 0.000 0.262 11 T C 1.969 176.623 174.700 -0.078 0.000 1.043 11 T CA 0.894 62.939 62.100 -0.092 0.000 1.140 11 T CB -0.185 68.637 68.868 -0.077 0.000 0.872 11 T HN 0.232 nan 8.240 nan 0.000 0.446 12 R N 0.762 121.226 120.500 -0.059 0.000 2.103 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.242 12 R C 2.317 178.586 176.300 -0.052 0.000 1.142 12 R CA 1.402 57.476 56.100 -0.044 0.000 0.960 12 R CB -0.537 29.747 30.300 -0.026 0.000 0.858 12 R HN 0.377 nan 8.270 nan 0.000 0.439 13 I N 0.212 120.743 120.570 -0.065 0.000 2.076 13 I HA -0.365 3.805 4.170 -0.000 0.000 0.237 13 I C 2.820 178.883 176.117 -0.090 0.000 1.059 13 I CA 1.703 62.959 61.300 -0.073 0.000 1.317 13 I CB -0.462 37.482 38.000 -0.094 0.000 1.037 13 I HN 0.300 nan 8.210 nan 0.000 0.398 14 R N 1.124 121.555 120.500 -0.116 0.000 2.113 14 R HA -0.244 4.095 4.340 -0.000 0.000 0.244 14 R C 2.051 178.282 176.300 -0.115 0.000 1.142 14 R CA 2.246 58.265 56.100 -0.136 0.000 0.953 14 R CB -0.358 29.852 30.300 -0.150 0.000 0.860 14 R HN 0.458 nan 8.270 nan 0.000 0.438 15 N N -0.017 118.629 118.700 -0.090 0.000 2.289 15 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 15 N C 1.516 176.987 175.510 -0.064 0.000 1.016 15 N CA 1.187 54.192 53.050 -0.076 0.000 0.872 15 N CB -0.072 38.380 38.487 -0.058 0.000 0.973 15 N HN 0.349 nan 8.380 nan 0.000 0.433 16 A N 1.195 123.987 122.820 -0.046 0.000 1.832 16 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 16 A C 2.416 180.012 177.584 0.021 0.000 1.204 16 A CA 2.168 54.203 52.037 -0.004 0.000 0.606 16 A CB -1.359 17.652 19.000 0.019 0.000 0.849 16 A HN 0.431 nan 8.150 nan 0.000 0.445 17 T N -2.272 112.282 114.554 0.001 0.000 2.822 17 T HA -0.212 4.138 4.350 -0.000 0.000 0.270 17 T C 1.854 176.474 174.700 -0.133 0.000 1.064 17 T CA 1.789 63.888 62.100 -0.001 0.000 1.131 17 T CB -0.339 68.384 68.868 -0.240 0.000 0.858 17 T HN 0.277 nan 8.240 nan 0.000 0.483 18 R N 0.984 121.362 120.500 -0.204 0.000 2.115 18 R HA 0.118 4.458 4.340 -0.000 0.000 0.230 18 R C 2.376 178.389 176.300 -0.478 0.000 1.111 18 R CA 1.161 57.073 56.100 -0.313 0.000 0.976 18 R CB -0.557 29.633 30.300 -0.184 0.000 0.870 18 R HN 0.627 nan 8.270 nan 0.000 0.445 19 V N -3.660 116.067 119.914 -0.312 0.000 3.483 19 V HA 0.283 4.403 4.120 -0.000 0.000 0.301 19 V C -0.835 175.210 176.094 -0.082 0.000 1.389 19 V CA -0.884 61.294 62.300 -0.204 0.000 1.101 19 V CB -0.997 30.792 31.823 -0.056 0.000 0.971 19 V HN 0.298 nan 8.190 nan 0.000 0.434 20 Y N -0.539 119.829 120.300 0.114 0.000 2.654 20 Y HA -0.131 4.419 4.550 -0.000 0.000 0.054 20 Y C 0.109 175.936 175.900 -0.122 0.000 1.828 20 Y CA 1.330 59.385 58.100 -0.075 0.000 1.303 20 Y CB -1.145 37.179 38.460 -0.228 0.000 1.953 20 Y HN 0.696 nan 8.280 nan 0.000 0.278 21 K N 1.795 122.247 120.400 0.087 0.000 2.502 21 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 21 K C 0.797 177.472 176.600 0.125 0.000 0.938 21 K CA -0.425 55.913 56.287 0.084 0.000 0.819 21 K CB 1.872 34.432 32.500 0.100 0.000 1.333 21 K HN 0.350 nan 8.250 nan 0.000 0.434 22 E N 1.542 121.796 120.200 0.090 0.000 2.063 22 E HA -0.207 4.143 4.350 -0.000 0.000 0.221 22 E C -0.549 176.189 176.600 0.231 0.000 1.052 22 E CA 2.380 58.870 56.400 0.150 0.000 0.891 22 E CB 0.026 29.805 29.700 0.132 0.000 0.792 22 E HN 0.571 nan 8.360 nan 0.000 0.482 23 S N -2.663 113.124 115.700 0.145 0.000 2.580 23 S HA 0.442 4.912 4.470 -0.000 0.000 0.281 23 S C -0.718 173.872 174.600 -0.017 0.000 1.129 23 S CA -0.610 57.620 58.200 0.051 0.000 0.862 23 S CB 1.559 64.677 63.200 -0.137 0.000 1.090 23 S HN 0.101 nan 8.310 nan 0.000 0.451 24 T N 2.290 116.824 114.554 -0.033 0.000 2.952 24 T HA 0.707 5.057 4.350 -0.000 0.000 0.286 24 T C -0.899 173.768 174.700 -0.055 0.000 1.024 24 T CA -0.477 61.603 62.100 -0.034 0.000 1.029 24 T CB 1.032 69.892 68.868 -0.014 0.000 1.094 24 T HN 0.737 nan 8.240 nan 0.000 0.515 25 D N -0.098 120.287 120.400 -0.024 0.000 2.442 25 D HA 0.699 5.338 4.640 -0.000 0.000 0.254 25 D C -1.001 175.375 176.300 0.127 0.000 1.069 25 D CA -0.369 53.654 54.000 0.039 0.000 1.017 25 D CB 1.459 42.266 40.800 0.011 0.000 1.172 25 D HN 0.322 nan 8.370 nan 0.000 0.561 26 V N 0.171 120.213 119.914 0.213 0.000 2.950 26 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 26 V C -2.876 173.212 176.094 -0.010 0.000 1.297 26 V CA -2.035 60.333 62.300 0.114 0.000 0.962 26 V CB 2.428 34.251 31.823 -0.000 0.000 1.081 26 V HN 0.325 nan 8.190 nan 0.000 0.432 27 P HA 0.221 nan 4.420 nan 0.000 0.262 27 P C -0.326 176.825 177.300 -0.248 0.000 1.182 27 P CA 0.530 63.333 63.100 -0.494 0.000 0.761 27 P CB 0.522 31.970 31.700 -0.420 0.000 0.795 28 A N 3.244 125.926 122.820 -0.231 0.000 2.531 28 A HA 0.377 4.696 4.320 -0.000 0.000 0.236 28 A C 0.477 178.008 177.584 -0.088 0.000 1.062 28 A CA 0.861 52.828 52.037 -0.117 0.000 0.760 28 A CB -0.368 18.588 19.000 -0.075 0.000 0.995 28 A HN 0.463 nan 8.150 nan 0.000 0.501 29 S N 0.997 116.664 115.700 -0.056 0.000 2.584 29 S HA 0.296 4.766 4.470 -0.000 0.000 0.282 29 S C 0.649 175.254 174.600 0.007 0.000 1.138 29 S CA -0.244 57.948 58.200 -0.014 0.000 0.987 29 S CB 0.709 63.912 63.200 0.006 0.000 1.137 29 S HN 0.939 nan 8.310 nan 0.000 0.457 30 R N 2.701 123.222 120.500 0.034 0.000 2.136 30 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 30 R C 1.750 178.092 176.300 0.069 0.000 1.131 30 R CA 2.715 58.844 56.100 0.049 0.000 0.937 30 R CB -0.616 29.726 30.300 0.069 0.000 0.863 30 R HN 0.697 nan 8.270 nan 0.000 0.435 31 F N 1.527 121.452 119.950 -0.042 0.000 2.120 31 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 31 F C 2.120 177.881 175.800 -0.066 0.000 1.095 31 F CA 1.871 59.846 58.000 -0.041 0.000 1.249 31 F CB -0.162 38.818 39.000 -0.033 0.000 0.995 31 F HN 0.028 nan 8.300 nan 0.000 0.480 32 K N 0.145 120.537 120.400 -0.013 0.000 2.020 32 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 32 K C 2.033 178.471 176.600 -0.270 0.000 1.050 32 K CA 2.150 58.348 56.287 -0.148 0.000 0.929 32 K CB -0.388 32.056 32.500 -0.093 0.000 0.714 32 K HN 0.414 nan 8.250 nan 0.000 0.443 33 E N 0.605 120.643 120.200 -0.270 0.000 2.033 33 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 33 E C 1.953 178.365 176.600 -0.313 0.000 1.011 33 E CA 0.995 57.139 56.400 -0.427 0.000 0.815 33 E CB -0.082 29.431 29.700 -0.312 0.000 0.755 33 E HN 0.222 nan 8.360 nan 0.000 0.451 34 E N 0.427 120.499 120.200 -0.212 0.000 2.236 34 E HA -0.238 4.112 4.350 -0.000 0.000 0.205 34 E C 2.036 178.505 176.600 -0.219 0.000 1.028 34 E CA 1.117 57.410 56.400 -0.178 0.000 0.827 34 E CB -0.252 29.324 29.700 -0.207 0.000 0.735 34 E HN 0.413 nan 8.360 nan 0.000 0.470 35 I N -0.041 120.339 120.570 -0.316 0.000 2.235 35 I HA -0.222 3.948 4.170 -0.000 0.000 0.241 35 I C 2.498 178.530 176.117 -0.142 0.000 1.085 35 I CA 0.549 61.694 61.300 -0.258 0.000 1.378 35 I CB -0.305 37.505 38.000 -0.316 0.000 1.076 35 I HN 0.020 nan 8.210 nan 0.000 0.415 36 L N 0.441 121.558 121.223 -0.176 0.000 2.042 36 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 36 L C 2.800 179.709 176.870 0.065 0.000 1.076 36 L CA 1.264 56.050 54.840 -0.090 0.000 0.749 36 L CB -0.666 41.244 42.059 -0.248 0.000 0.893 36 L HN 0.232 nan 8.230 nan 0.000 0.432 37 R N 0.581 121.120 120.500 0.064 0.000 2.133 37 R HA -0.222 4.118 4.340 -0.000 0.000 0.247 37 R C 2.142 178.522 176.300 0.133 0.000 1.151 37 R CA 1.795 58.033 56.100 0.231 0.000 0.971 37 R CB -0.300 30.096 30.300 0.159 0.000 0.866 37 R HN 0.406 nan 8.270 nan 0.000 0.447 38 I N 0.265 120.877 120.570 0.069 0.000 2.716 38 I HA -0.208 3.961 4.170 -0.000 0.000 0.259 38 I C 2.024 178.219 176.117 0.130 0.000 1.172 38 I CA 0.134 61.479 61.300 0.075 0.000 1.478 38 I CB -0.040 37.982 38.000 0.037 0.000 1.104 38 I HN 0.177 nan 8.210 nan 0.000 0.439 39 L N 0.825 122.129 121.223 0.136 0.000 2.017 39 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 39 L C 2.823 179.843 176.870 0.250 0.000 1.073 39 L CA 2.317 57.298 54.840 0.235 0.000 0.745 39 L CB -1.509 40.632 42.059 0.137 0.000 0.894 39 L HN 0.219 nan 8.230 nan 0.000 0.432 40 A N -0.339 122.590 122.820 0.183 0.000 1.854 40 A HA -0.209 4.110 4.320 -0.000 0.000 0.214 40 A C 2.335 179.970 177.584 0.084 0.000 1.192 40 A CA 1.184 53.306 52.037 0.142 0.000 0.611 40 A CB -0.639 18.456 19.000 0.158 0.000 0.832 40 A HN 0.361 nan 8.150 nan 0.000 0.442 41 R N -0.237 120.315 120.500 0.087 0.000 2.417 41 R HA -0.138 4.202 4.340 -0.000 0.000 0.220 41 R C -0.002 176.312 176.300 0.023 0.000 1.128 41 R CA 1.473 57.604 56.100 0.052 0.000 1.048 41 R CB -0.050 30.287 30.300 0.061 0.000 0.835 41 R HN 0.458 nan 8.270 nan 0.000 0.483 42 E N -1.057 119.150 120.200 0.012 0.000 2.676 42 E HA 0.105 4.455 4.350 -0.000 0.000 0.222 42 E C 0.297 176.733 176.600 -0.273 0.000 0.968 42 E CA 0.485 56.833 56.400 -0.086 0.000 1.090 42 E CB 1.252 30.945 29.700 -0.011 0.000 1.066 42 E HN 0.439 nan 8.360 nan 0.000 0.496 43 G N 1.632 110.340 108.800 -0.153 0.000 2.272 43 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.280 43 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.280 43 G C 0.301 175.055 174.900 -0.244 0.000 1.067 43 G CA 0.305 45.303 45.100 -0.171 0.000 0.902 43 G HN 0.236 nan 8.290 nan 0.000 0.500 44 F N -0.323 119.650 119.950 0.038 0.000 2.678 44 F HA 0.410 4.937 4.527 -0.000 0.000 0.291 44 F C 1.539 177.341 175.800 0.005 0.000 1.123 44 F CA 0.493 58.506 58.000 0.021 0.000 1.395 44 F CB 0.391 39.400 39.000 0.015 0.000 1.121 44 F HN 0.447 nan 8.300 nan 0.000 0.592 45 I N -4.217 116.470 120.570 0.194 0.000 2.827 45 I HA 0.357 4.526 4.170 -0.000 0.000 0.298 45 I C 0.516 176.720 176.117 0.144 0.000 1.235 45 I CA -0.997 60.395 61.300 0.153 0.000 1.021 45 I CB 2.183 40.277 38.000 0.156 0.000 1.259 45 I HN -0.279 nan 8.210 nan 0.000 0.427 46 K N 2.523 123.019 120.400 0.161 0.000 2.009 46 K HA 0.243 4.563 4.320 -0.000 0.000 0.210 46 K C 0.846 177.534 176.600 0.147 0.000 1.049 46 K CA 1.518 57.886 56.287 0.135 0.000 0.929 46 K CB -0.212 32.371 32.500 0.139 0.000 0.714 46 K HN 0.975 nan 8.250 nan 0.000 0.440 47 G N -1.007 107.934 108.800 0.234 0.000 2.321 47 G HA2 0.318 4.278 3.960 -0.000 0.000 0.296 47 G HA3 0.318 4.278 3.960 -0.000 0.000 0.296 47 G C -2.102 172.996 174.900 0.330 0.000 1.287 47 G CA -0.689 44.546 45.100 0.225 0.000 0.846 47 G HN 0.199 nan 8.290 nan 0.000 0.508 48 Y N -0.668 119.727 120.300 0.159 0.000 2.609 48 Y HA 0.872 5.421 4.550 -0.000 0.000 0.342 48 Y C -0.685 175.281 175.900 0.110 0.000 1.058 48 Y CA -1.008 57.138 58.100 0.076 0.000 1.055 48 Y CB 1.944 40.415 38.460 0.018 0.000 1.292 48 Y HN 0.975 nan 8.280 nan 0.000 0.476 49 E N 0.979 121.348 120.200 0.282 0.000 2.335 49 E HA 0.435 4.785 4.350 -0.000 0.000 0.280 49 E C -1.753 174.979 176.600 0.220 0.000 0.918 49 E CA -1.238 55.276 56.400 0.189 0.000 0.765 49 E CB 1.652 31.459 29.700 0.178 0.000 1.218 49 E HN 0.744 nan 8.360 nan 0.000 0.425 50 R N 2.171 122.790 120.500 0.198 0.000 2.357 50 R HA 0.211 4.551 4.340 -0.000 0.000 0.330 50 R C 0.735 177.108 176.300 0.121 0.000 1.102 50 R CA -0.126 56.068 56.100 0.158 0.000 0.974 50 R CB 0.030 30.412 30.300 0.136 0.000 1.002 50 R HN 0.523 nan 8.270 nan 0.000 0.463 51 V N -0.763 119.225 119.914 0.123 0.000 3.653 51 V HA 0.587 4.706 4.120 -0.000 0.000 0.281 51 V C -0.120 176.049 176.094 0.125 0.000 1.132 51 V CA -0.464 61.899 62.300 0.105 0.000 0.915 51 V CB 1.614 33.485 31.823 0.080 0.000 1.241 51 V HN 0.527 nan 8.190 nan 0.000 0.441 52 D N -2.258 118.207 120.400 0.108 0.000 2.623 52 D HA 0.734 5.374 4.640 -0.000 0.000 0.241 52 D C -1.786 174.562 176.300 0.080 0.000 1.241 52 D CA -0.066 54.013 54.000 0.132 0.000 0.788 52 D CB 2.349 43.203 40.800 0.090 0.000 1.413 52 D HN 0.687 nan 8.370 nan 0.000 0.429 53 V N 2.041 122.023 119.914 0.113 0.000 2.663 53 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 53 V C -0.849 175.290 176.094 0.075 0.000 1.085 53 V CA -0.939 61.379 62.300 0.029 0.000 0.916 53 V CB 1.759 33.502 31.823 -0.133 0.000 1.039 53 V HN 0.818 nan 8.190 nan 0.000 0.453 54 D N 3.547 123.974 120.400 0.044 0.000 2.911 54 D HA -0.230 4.410 4.640 -0.000 0.000 0.227 54 D C 1.291 177.626 176.300 0.057 0.000 1.164 54 D CA 1.854 55.881 54.000 0.044 0.000 0.782 54 D CB -1.014 39.810 40.800 0.041 0.000 1.094 54 D HN 1.549 nan 8.370 nan 0.000 0.425 55 G N -0.121 108.718 108.800 0.064 0.000 2.308 55 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 55 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 55 G C 0.241 175.187 174.900 0.077 0.000 1.032 55 G CA 0.217 45.352 45.100 0.058 0.000 0.623 55 G HN 0.403 nan 8.290 nan 0.000 0.506 56 K N 3.041 123.514 120.400 0.121 0.000 2.382 56 K HA 0.344 4.664 4.320 -0.000 0.000 0.286 56 K C -2.411 174.310 176.600 0.202 0.000 1.062 56 K CA -0.727 55.649 56.287 0.147 0.000 1.000 56 K CB 0.994 33.671 32.500 0.295 0.000 0.954 56 K HN 0.265 nan 8.250 nan 0.000 0.470 57 P HA 0.031 nan 4.420 nan 0.000 0.280 57 P C -1.103 176.180 177.300 -0.028 0.000 1.300 57 P CA 0.070 63.209 63.100 0.065 0.000 0.785 57 P CB 0.411 32.119 31.700 0.014 0.000 0.874 58 Y N 2.814 123.117 120.300 0.004 0.000 2.771 58 Y HA 0.582 5.132 4.550 -0.000 0.000 0.359 58 Y C 0.762 176.659 175.900 -0.004 0.000 1.247 58 Y CA -0.825 57.270 58.100 -0.007 0.000 1.324 58 Y CB 0.756 39.207 38.460 -0.014 0.000 1.539 58 Y HN 0.118 nan 8.280 nan 0.000 0.698 59 L N 1.442 122.774 121.223 0.182 0.000 2.528 59 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 59 L C -0.932 175.960 176.870 0.036 0.000 0.961 59 L CA -0.841 54.051 54.840 0.086 0.000 0.866 59 L CB 1.736 43.785 42.059 -0.016 0.000 1.248 59 L HN 0.355 nan 8.230 nan 0.000 0.404 60 R N 2.599 123.093 120.500 -0.010 0.000 2.248 60 R HA 0.302 4.642 4.340 -0.000 0.000 0.337 60 R C -0.711 175.382 176.300 -0.344 0.000 1.106 60 R CA -0.378 55.578 56.100 -0.239 0.000 0.959 60 R CB 1.171 31.253 30.300 -0.363 0.000 1.075 60 R HN 0.283 nan 8.270 nan 0.000 0.480 61 V N 6.484 126.250 119.914 -0.248 0.000 2.304 61 V HA 0.103 4.223 4.120 -0.000 0.000 0.262 61 V C -0.312 175.688 176.094 -0.156 0.000 1.061 61 V CA -0.599 61.626 62.300 -0.126 0.000 0.872 61 V CB -0.011 31.786 31.823 -0.043 0.000 1.077 61 V HN 0.463 nan 8.190 nan 0.000 0.480 62 Y N 5.112 125.483 120.300 0.118 0.000 2.587 62 Y HA 0.228 4.778 4.550 -0.000 0.000 0.344 62 Y C 0.450 176.427 175.900 0.129 0.000 1.061 62 Y CA -0.669 57.500 58.100 0.114 0.000 1.370 62 Y CB 0.139 38.656 38.460 0.094 0.000 1.163 62 Y HN 0.328 nan 8.280 nan 0.000 0.527 63 L N 3.862 125.264 121.223 0.299 0.000 2.453 63 L HA 0.312 4.652 4.340 -0.000 0.000 0.261 63 L C 0.174 177.236 176.870 0.320 0.000 1.179 63 L CA -0.629 54.356 54.840 0.242 0.000 0.813 63 L CB 0.619 42.837 42.059 0.265 0.000 1.110 63 L HN 0.549 nan 8.230 nan 0.000 0.466 64 K N 1.240 121.688 120.400 0.080 0.000 2.397 64 K HA 0.537 4.857 4.320 -0.000 0.000 0.253 64 K C -1.690 174.909 176.600 -0.002 0.000 0.932 64 K CA -0.480 55.910 56.287 0.172 0.000 0.795 64 K CB 1.426 33.991 32.500 0.109 0.000 1.159 64 K HN 0.317 nan 8.250 nan 0.000 0.424 65 Y N 0.028 120.387 120.300 0.098 0.000 2.634 65 Y HA 0.495 5.045 4.550 -0.000 0.000 0.340 65 Y C 0.819 176.756 175.900 0.062 0.000 1.058 65 Y CA -0.958 57.202 58.100 0.100 0.000 1.081 65 Y CB 1.287 39.832 38.460 0.141 0.000 1.295 65 Y HN 0.700 nan 8.280 nan 0.000 0.487 66 G N 0.819 109.749 108.800 0.216 0.000 2.621 66 G HA2 0.500 4.460 3.960 -0.000 0.000 0.271 66 G HA3 0.500 4.460 3.960 -0.000 0.000 0.271 66 G C -2.652 172.298 174.900 0.085 0.000 1.236 66 G CA -1.380 43.794 45.100 0.123 0.000 0.958 66 G HN 0.388 nan 8.290 nan 0.000 0.512 67 P HA 0.250 nan 4.420 nan 0.000 0.281 67 P C 0.190 177.481 177.300 -0.014 0.000 1.249 67 P CA -0.692 62.414 63.100 0.011 0.000 0.810 67 P CB 1.528 33.237 31.700 0.015 0.000 1.008 68 R N 1.317 121.792 120.500 -0.043 0.000 3.160 68 R HA 0.009 4.349 4.340 -0.000 0.000 0.289 68 R C 0.288 176.570 176.300 -0.030 0.000 1.014 68 R CA 0.956 57.021 56.100 -0.059 0.000 1.188 68 R CB 0.231 30.495 30.300 -0.060 0.000 1.177 68 R HN 0.547 nan 8.270 nan 0.000 0.523 69 R N -1.159 119.324 120.500 -0.029 0.000 2.747 69 R HA 0.197 4.537 4.340 -0.000 0.000 0.272 69 R C -0.869 175.425 176.300 -0.009 0.000 1.032 69 R CA -0.849 55.245 56.100 -0.010 0.000 0.896 69 R CB 1.223 31.523 30.300 0.001 0.000 1.253 69 R HN 0.500 nan 8.270 nan 0.000 0.461 70 Q N 0.128 119.928 119.800 -0.000 0.000 2.179 70 Q HA 0.413 4.752 4.340 -0.000 0.000 0.174 70 Q C 0.473 176.475 176.000 0.003 0.000 1.044 70 Q CA 0.234 56.038 55.803 0.000 0.000 1.105 70 Q CB 0.439 29.179 28.738 0.004 0.000 1.213 70 Q HN 0.807 nan 8.270 nan 0.000 0.574 71 G N 0.826 109.629 108.800 0.004 0.000 2.774 71 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.279 71 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.279 71 G C -2.327 172.577 174.900 0.007 0.000 1.372 71 G CA -0.732 44.372 45.100 0.007 0.000 0.913 71 G HN 0.408 nan 8.290 nan 0.000 0.562 72 P HA 0.300 nan 4.420 nan 0.000 0.268 72 P C 0.123 177.431 177.300 0.014 0.000 1.208 72 P CA 1.206 64.312 63.100 0.011 0.000 0.777 72 P CB 0.393 32.102 31.700 0.014 0.000 0.875 73 D N 2.119 122.527 120.400 0.013 0.000 3.187 73 D HA -0.098 4.541 4.640 -0.000 0.000 0.244 73 D C -1.611 174.693 176.300 0.006 0.000 1.114 73 D CA -0.040 53.971 54.000 0.018 0.000 0.920 73 D CB -0.555 40.266 40.800 0.035 0.000 0.970 73 D HN 0.269 nan 8.370 nan 0.000 0.418 74 P HA -0.010 nan 4.420 nan 0.000 0.258 74 P C 0.115 177.368 177.300 -0.079 0.000 1.403 74 P CA 0.044 63.123 63.100 -0.036 0.000 0.826 74 P CB -0.038 31.639 31.700 -0.038 0.000 1.414 75 R N 2.360 122.815 120.500 -0.074 0.000 2.347 75 R HA 0.219 4.558 4.340 -0.000 0.000 0.304 75 R C -1.789 174.423 176.300 -0.146 0.000 1.072 75 R CA -1.649 54.339 56.100 -0.187 0.000 0.980 75 R CB -0.163 30.118 30.300 -0.032 0.000 0.986 75 R HN 0.224 nan 8.270 nan 0.000 0.448 76 P HA -0.098 nan 4.420 nan 0.000 0.269 76 P C -0.509 176.834 177.300 0.072 0.000 1.217 76 P CA -0.008 63.041 63.100 -0.085 0.000 0.783 76 P CB 0.722 32.354 31.700 -0.114 0.000 0.898 77 E N 0.569 120.821 120.200 0.087 0.000 2.620 77 E HA 0.083 4.433 4.350 -0.000 0.000 0.255 77 E C -0.289 176.368 176.600 0.096 0.000 1.346 77 E CA -0.371 56.078 56.400 0.083 0.000 1.013 77 E CB 0.480 30.222 29.700 0.070 0.000 1.131 77 E HN 0.388 nan 8.360 nan 0.000 0.608 78 Q N -0.194 119.553 119.800 -0.088 0.000 2.397 78 Q HA 0.239 4.579 4.340 -0.000 0.000 0.275 78 Q C 0.540 176.447 176.000 -0.155 0.000 1.090 78 Q CA -0.696 55.043 55.803 -0.107 0.000 0.809 78 Q CB 2.294 30.941 28.738 -0.152 0.000 1.362 78 Q HN 0.408 nan 8.270 nan 0.000 0.431 79 V N 1.076 120.972 119.914 -0.030 0.000 2.626 79 V HA -0.074 4.045 4.120 -0.000 0.000 0.252 79 V C 0.748 177.015 176.094 0.289 0.000 1.067 79 V CA 1.362 63.748 62.300 0.144 0.000 1.081 79 V CB -0.052 31.847 31.823 0.126 0.000 0.686 79 V HN 0.613 nan 8.190 nan 0.000 0.468 80 I N -0.279 120.322 120.570 0.053 0.000 2.412 80 I HA 0.277 4.447 4.170 -0.000 0.000 0.279 80 I C 1.036 177.095 176.117 -0.095 0.000 1.063 80 I CA -0.328 60.959 61.300 -0.021 0.000 1.193 80 I CB 1.065 38.965 38.000 -0.167 0.000 1.370 80 I HN 0.183 nan 8.210 nan 0.000 0.479 81 H N 3.254 122.285 119.070 -0.064 0.000 2.326 81 H HA -0.033 4.522 4.556 -0.000 0.000 0.301 81 H C 0.508 175.651 175.328 -0.307 0.000 1.081 81 H CA 1.432 57.423 56.048 -0.095 0.000 1.334 81 H CB 0.048 29.865 29.762 0.092 0.000 1.385 81 H HN 0.639 nan 8.280 nan 0.000 0.504 82 H N -1.696 116.973 119.070 -0.667 0.000 2.996 82 H HA 0.420 4.975 4.556 -0.000 0.000 0.368 82 H C -1.497 173.369 175.328 -0.771 0.000 1.185 82 H CA -1.006 54.534 56.048 -0.847 0.000 1.160 82 H CB 1.839 30.796 29.762 -1.341 0.000 1.820 82 H HN 0.161 nan 8.280 nan 0.000 0.547 83 I N 4.930 125.200 120.570 -0.500 0.000 2.719 83 I HA 0.272 4.442 4.170 -0.000 0.000 0.275 83 I C -0.863 174.995 176.117 -0.431 0.000 1.228 83 I CA -0.586 60.490 61.300 -0.374 0.000 1.035 83 I CB 0.195 38.008 38.000 -0.312 0.000 1.286 83 I HN 0.658 nan 8.210 nan 0.000 0.531 84 R N 4.424 124.621 120.500 -0.505 0.000 2.726 84 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 84 R C -0.437 175.766 176.300 -0.162 0.000 1.097 84 R CA -0.119 55.772 56.100 -0.348 0.000 1.198 84 R CB 0.631 30.791 30.300 -0.232 0.000 1.114 84 R HN 0.485 nan 8.270 nan 0.000 0.550 85 R N 4.213 124.641 120.500 -0.119 0.000 2.388 85 R HA 0.270 4.609 4.340 -0.000 0.000 0.314 85 R C -0.018 176.253 176.300 -0.048 0.000 0.959 85 R CA -0.626 55.429 56.100 -0.075 0.000 0.851 85 R CB 0.272 30.528 30.300 -0.074 0.000 1.168 85 R HN 0.658 nan 8.270 nan 0.000 0.472 86 I N 0.947 121.501 120.570 -0.028 0.000 5.933 86 I HA 0.024 4.194 4.170 -0.000 0.000 0.143 86 I C 0.938 177.030 176.117 -0.042 0.000 0.933 86 I CA 0.101 61.387 61.300 -0.023 0.000 1.430 86 I CB -1.111 36.885 38.000 -0.008 0.000 1.274 86 I HN 0.585 nan 8.210 nan 0.000 0.476 87 S N 2.099 117.764 115.700 -0.060 0.000 3.545 87 S HA -0.143 4.327 4.470 -0.000 0.000 0.421 87 S C 0.009 174.564 174.600 -0.074 0.000 1.160 87 S CA 0.519 58.659 58.200 -0.100 0.000 1.002 87 S CB -0.527 62.585 63.200 -0.146 0.000 0.703 87 S HN 0.354 nan 8.310 nan 0.000 0.505 88 K N 5.272 125.628 120.400 -0.074 0.000 2.258 88 K HA 0.443 4.763 4.320 -0.000 0.000 0.236 88 K C -1.503 175.064 176.600 -0.056 0.000 1.008 88 K CA -2.345 53.910 56.287 -0.054 0.000 0.869 88 K CB 1.047 33.520 32.500 -0.045 0.000 1.171 88 K HN 0.333 nan 8.250 nan 0.000 0.447 89 P HA -0.124 nan 4.420 nan 0.000 0.220 89 P C 0.767 178.048 177.300 -0.032 0.000 1.148 89 P CA 1.246 64.324 63.100 -0.037 0.000 0.803 89 P CB 0.184 31.865 31.700 -0.031 0.000 0.782 90 G N -0.911 107.870 108.800 -0.031 0.000 3.141 90 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 90 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 90 G C 0.827 175.710 174.900 -0.027 0.000 1.170 90 G CA -0.243 44.842 45.100 -0.025 0.000 0.769 90 G HN 0.237 nan 8.290 nan 0.000 0.546 91 R N 0.544 121.019 120.500 -0.042 0.000 2.986 91 R HA 0.058 4.397 4.340 -0.000 0.000 0.193 91 R C -0.432 175.810 176.300 -0.097 0.000 1.533 91 R CA -0.657 55.413 56.100 -0.051 0.000 1.112 91 R CB 0.032 30.308 30.300 -0.041 0.000 1.546 91 R HN 0.080 nan 8.270 nan 0.000 0.605 92 R N 0.563 120.986 120.500 -0.129 0.000 2.758 92 R HA 0.113 4.453 4.340 -0.000 0.000 0.263 92 R C -0.073 175.991 176.300 -0.394 0.000 1.010 92 R CA -0.074 55.852 56.100 -0.291 0.000 1.114 92 R CB 0.370 30.462 30.300 -0.347 0.000 0.985 92 R HN 0.098 nan 8.270 nan 0.000 0.439 93 V N 3.466 123.061 119.914 -0.531 0.000 2.419 93 V HA 0.246 4.365 4.120 -0.000 0.000 0.287 93 V C -1.057 174.759 176.094 -0.464 0.000 1.017 93 V CA -0.755 61.317 62.300 -0.381 0.000 0.844 93 V CB 0.572 32.290 31.823 -0.174 0.000 1.011 93 V HN 0.503 nan 8.190 nan 0.000 0.429 94 Y N 3.605 123.913 120.300 0.013 0.000 2.387 94 Y HA 0.782 5.332 4.550 -0.000 0.000 0.330 94 Y C 0.254 176.164 175.900 0.016 0.000 1.133 94 Y CA -1.123 56.986 58.100 0.015 0.000 1.152 94 Y CB 2.098 40.564 38.460 0.009 0.000 1.215 94 Y HN 0.498 nan 8.280 nan 0.000 0.466 95 V N -0.739 119.279 119.914 0.172 0.000 2.932 95 V HA 0.950 5.069 4.120 -0.000 0.000 0.307 95 V C -0.078 176.067 176.094 0.085 0.000 1.147 95 V CA -1.020 61.341 62.300 0.100 0.000 0.951 95 V CB 1.355 33.217 31.823 0.065 0.000 1.031 95 V HN 0.946 nan 8.190 nan 0.000 0.426 96 G N 1.011 109.849 108.800 0.062 0.000 2.572 96 G HA2 0.423 4.383 3.960 -0.000 0.000 0.261 96 G HA3 0.423 4.383 3.960 -0.000 0.000 0.261 96 G C 0.867 175.791 174.900 0.040 0.000 1.197 96 G CA 0.089 45.217 45.100 0.046 0.000 0.870 96 G HN 1.538 nan 8.290 nan 0.000 0.548 97 V N 0.633 120.567 119.914 0.033 0.000 2.317 97 V HA -0.203 3.917 4.120 -0.000 0.000 0.251 97 V C 2.483 178.593 176.094 0.026 0.000 1.065 97 V CA 2.548 64.866 62.300 0.030 0.000 1.049 97 V CB -0.444 31.393 31.823 0.024 0.000 0.651 97 V HN 0.771 nan 8.190 nan 0.000 0.450 98 K N -0.452 119.962 120.400 0.023 0.000 2.589 98 K HA -0.043 4.277 4.320 -0.000 0.000 0.192 98 K C 1.437 178.049 176.600 0.021 0.000 1.029 98 K CA 1.064 57.362 56.287 0.019 0.000 1.031 98 K CB -0.035 32.475 32.500 0.016 0.000 0.821 98 K HN 0.664 nan 8.250 nan 0.000 0.502 99 E N 0.245 120.461 120.200 0.026 0.000 2.485 99 E HA 0.140 4.489 4.350 -0.000 0.000 0.213 99 E C -0.130 176.487 176.600 0.028 0.000 0.923 99 E CA -0.246 56.170 56.400 0.026 0.000 1.054 99 E CB 0.512 30.230 29.700 0.031 0.000 1.077 99 E HN 0.154 nan 8.360 nan 0.000 0.509 100 I N 4.181 124.770 120.570 0.031 0.000 2.919 100 I HA -0.059 4.111 4.170 -0.000 0.000 0.299 100 I C -2.065 174.068 176.117 0.027 0.000 1.221 100 I CA -1.058 60.263 61.300 0.033 0.000 1.424 100 I CB -0.210 37.811 38.000 0.035 0.000 1.358 100 I HN -0.157 nan 8.210 nan 0.000 0.551 101 P HA 0.267 nan 4.420 nan 0.000 0.274 101 P C -0.922 176.389 177.300 0.019 0.000 1.256 101 P CA -0.535 62.579 63.100 0.022 0.000 0.795 101 P CB 0.571 32.287 31.700 0.027 0.000 1.038 102 R N 0.355 120.857 120.500 0.005 0.000 2.272 102 R HA 0.380 4.720 4.340 -0.000 0.000 0.323 102 R C -1.071 175.213 176.300 -0.027 0.000 1.002 102 R CA -0.570 55.526 56.100 -0.007 0.000 0.900 102 R CB 0.559 30.849 30.300 -0.018 0.000 1.151 102 R HN 0.182 nan 8.270 nan 0.000 0.507 103 V N 4.234 124.139 119.914 -0.016 0.000 2.455 103 V HA 0.140 4.260 4.120 -0.000 0.000 0.273 103 V C 0.792 176.794 176.094 -0.153 0.000 1.045 103 V CA -0.364 61.904 62.300 -0.054 0.000 0.976 103 V CB 0.872 32.724 31.823 0.048 0.000 0.993 103 V HN 0.745 nan 8.190 nan 0.000 0.475 104 R N 3.912 124.235 120.500 -0.294 0.000 3.423 104 R HA -0.166 4.174 4.340 -0.000 0.000 0.271 104 R C 1.094 177.274 176.300 -0.200 0.000 1.093 104 R CA 0.597 56.482 56.100 -0.359 0.000 0.730 104 R CB -1.578 28.455 30.300 -0.445 0.000 1.190 104 R HN 0.735 nan 8.270 nan 0.000 0.437 105 R N -2.343 118.070 120.500 -0.146 0.000 4.004 105 R HA -0.281 4.059 4.340 -0.000 0.000 0.338 105 R C 1.172 177.431 176.300 -0.069 0.000 1.238 105 R CA 2.274 58.318 56.100 -0.094 0.000 1.029 105 R CB -1.714 28.530 30.300 -0.093 0.000 1.451 105 R HN 1.081 nan 8.270 nan 0.000 0.566 106 G N -2.221 106.539 108.800 -0.067 0.000 3.382 106 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 106 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 106 G C 0.927 175.813 174.900 -0.023 0.000 1.025 106 G CA 0.115 45.194 45.100 -0.036 0.000 0.869 106 G HN 0.146 nan 8.290 nan 0.000 0.458 107 L N 1.634 122.829 121.223 -0.047 0.000 2.005 107 L HA 0.260 4.600 4.340 -0.000 0.000 0.207 107 L C 2.113 179.022 176.870 0.065 0.000 1.072 107 L CA 1.284 56.115 54.840 -0.015 0.000 0.744 107 L CB -0.812 41.209 42.059 -0.063 0.000 0.895 107 L HN 0.341 nan 8.230 nan 0.000 0.433 108 G N -0.421 108.405 108.800 0.042 0.000 2.527 108 G HA2 0.350 4.310 3.960 -0.000 0.000 0.248 108 G HA3 0.350 4.310 3.960 -0.000 0.000 0.248 108 G C -0.485 174.532 174.900 0.194 0.000 1.231 108 G CA -0.397 44.818 45.100 0.191 0.000 0.838 108 G HN 0.067 nan 8.290 nan 0.000 0.570 109 I N 0.161 120.897 120.570 0.277 0.000 3.210 109 I HA 0.660 4.829 4.170 -0.000 0.000 0.316 109 I C 0.197 176.405 176.117 0.151 0.000 1.067 109 I CA -1.037 60.391 61.300 0.212 0.000 1.047 109 I CB 1.905 40.081 38.000 0.294 0.000 1.352 109 I HN 0.555 nan 8.210 nan 0.000 0.565 110 A N 5.393 128.279 122.820 0.110 0.000 2.741 110 A HA 0.424 4.744 4.320 -0.000 0.000 0.298 110 A C -0.714 176.906 177.584 0.060 0.000 1.153 110 A CA -0.474 51.612 52.037 0.081 0.000 0.816 110 A CB -0.118 18.927 19.000 0.075 0.000 1.396 110 A HN 0.512 nan 8.150 nan 0.000 0.407 111 I N 2.060 122.655 120.570 0.041 0.000 2.754 111 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 111 I C -0.041 176.095 176.117 0.031 0.000 1.166 111 I CA -0.006 61.308 61.300 0.023 0.000 1.417 111 I CB 1.059 39.048 38.000 -0.018 0.000 1.382 111 I HN 0.685 nan 8.210 nan 0.000 0.588 112 L N 2.917 124.164 121.223 0.040 0.000 2.643 112 L HA 0.466 4.806 4.340 -0.000 0.000 0.256 112 L C -0.802 176.124 176.870 0.093 0.000 0.931 112 L CA -0.454 54.427 54.840 0.069 0.000 0.895 112 L CB 1.651 43.749 42.059 0.065 0.000 1.430 112 L HN 0.419 nan 8.230 nan 0.000 0.419 113 S N 1.032 116.820 115.700 0.147 0.000 2.499 113 S HA 0.891 5.361 4.470 -0.000 0.000 0.279 113 S C 0.026 174.712 174.600 0.142 0.000 1.219 113 S CA 0.517 58.826 58.200 0.181 0.000 1.062 113 S CB 0.445 63.832 63.200 0.311 0.000 0.978 113 S HN 1.252 nan 8.310 nan 0.000 0.489 114 T N 0.594 115.215 114.554 0.113 0.000 2.858 114 T HA 0.457 4.807 4.350 -0.000 0.000 0.285 114 T C 0.988 175.730 174.700 0.070 0.000 1.052 114 T CA -0.143 62.007 62.100 0.085 0.000 1.009 114 T CB 0.905 69.812 68.868 0.066 0.000 1.241 114 T HN 0.623 nan 8.240 nan 0.000 0.542 115 S N -0.933 114.795 115.700 0.047 0.000 2.660 115 S HA 0.148 4.617 4.470 -0.000 0.000 0.228 115 S C 0.663 175.284 174.600 0.035 0.000 0.966 115 S CA -0.023 58.197 58.200 0.034 0.000 0.940 115 S CB -0.643 62.567 63.200 0.016 0.000 0.773 115 S HN 0.703 nan 8.310 nan 0.000 0.535 116 K N 1.484 121.909 120.400 0.042 0.000 3.202 116 K HA 0.443 4.763 4.320 -0.000 0.000 0.206 116 K C 0.492 177.121 176.600 0.047 0.000 1.142 116 K CA 0.015 56.326 56.287 0.039 0.000 0.979 116 K CB 0.622 33.142 32.500 0.032 0.000 0.863 116 K HN 0.432 nan 8.250 nan 0.000 0.479 117 G N 0.233 109.069 108.800 0.060 0.000 2.860 117 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.553 117 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.553 117 G C -0.306 174.637 174.900 0.072 0.000 1.439 117 G CA -0.872 44.269 45.100 0.070 0.000 0.879 117 G HN 0.073 nan 8.290 nan 0.000 0.545 118 V N 1.399 121.350 119.914 0.061 0.000 2.446 118 V HA 0.461 4.581 4.120 -0.000 0.000 0.276 118 V C 1.169 177.278 176.094 0.024 0.000 1.030 118 V CA 0.547 62.865 62.300 0.031 0.000 1.033 118 V CB -0.144 31.646 31.823 -0.054 0.000 0.993 118 V HN 0.686 nan 8.190 nan 0.000 0.477 119 L N 3.950 125.194 121.223 0.035 0.000 2.183 119 L HA 0.807 5.146 4.340 -0.000 0.000 0.253 119 L C 0.364 177.258 176.870 0.039 0.000 1.048 119 L CA -0.826 54.035 54.840 0.036 0.000 0.890 119 L CB 2.264 44.347 42.059 0.041 0.000 1.476 119 L HN 0.627 nan 8.230 nan 0.000 0.455 120 T N -4.382 110.198 114.554 0.045 0.000 2.938 120 T HA 0.167 4.517 4.350 -0.000 0.000 0.285 120 T C 0.613 175.344 174.700 0.051 0.000 1.028 120 T CA -0.275 61.858 62.100 0.054 0.000 1.005 120 T CB 1.314 70.222 68.868 0.067 0.000 1.157 120 T HN 0.770 nan 8.240 nan 0.000 0.550 121 D N 0.123 120.557 120.400 0.057 0.000 2.311 121 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 121 D C 1.504 177.827 176.300 0.039 0.000 0.972 121 D CA 0.922 54.951 54.000 0.049 0.000 0.887 121 D CB 0.058 40.889 40.800 0.052 0.000 0.915 121 D HN 0.618 nan 8.370 nan 0.000 0.497 122 R N 0.413 120.936 120.500 0.039 0.000 2.084 122 R HA 0.113 4.453 4.340 -0.000 0.000 0.209 122 R C 2.502 178.819 176.300 0.028 0.000 1.173 122 R CA 0.396 56.514 56.100 0.030 0.000 1.053 122 R CB -0.156 30.160 30.300 0.028 0.000 0.948 122 R HN 0.169 nan 8.270 nan 0.000 0.460 123 E N 1.836 122.055 120.200 0.031 0.000 2.049 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 123 E C 2.142 178.760 176.600 0.030 0.000 1.007 123 E CA 1.455 57.873 56.400 0.029 0.000 0.809 123 E CB -0.272 29.447 29.700 0.032 0.000 0.749 123 E HN 0.332 nan 8.360 nan 0.000 0.450 124 A N 1.903 124.743 122.820 0.035 0.000 1.873 124 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 124 A C 2.186 179.789 177.584 0.032 0.000 1.193 124 A CA 1.923 53.982 52.037 0.037 0.000 0.629 124 A CB -0.669 18.357 19.000 0.043 0.000 0.826 124 A HN 0.138 nan 8.150 nan 0.000 0.447 125 R N -0.179 120.339 120.500 0.030 0.000 2.113 125 R HA -0.230 4.110 4.340 -0.000 0.000 0.231 125 R C 2.394 178.707 176.300 0.022 0.000 1.129 125 R CA 2.242 58.358 56.100 0.026 0.000 0.915 125 R CB -0.438 29.876 30.300 0.023 0.000 0.837 125 R HN 0.567 nan 8.270 nan 0.000 0.430 126 K N 0.249 120.662 120.400 0.020 0.000 2.097 126 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 126 K C 2.019 178.630 176.600 0.017 0.000 1.052 126 K CA 1.832 58.130 56.287 0.017 0.000 0.932 126 K CB -0.320 32.190 32.500 0.017 0.000 0.716 126 K HN 0.261 nan 8.250 nan 0.000 0.455 127 L N 0.753 121.989 121.223 0.020 0.000 2.353 127 L HA -0.060 4.280 4.340 -0.000 0.000 0.220 127 L C 0.842 177.723 176.870 0.019 0.000 1.133 127 L CA 2.142 56.994 54.840 0.020 0.000 0.798 127 L CB -1.414 40.660 42.059 0.023 0.000 0.922 127 L HN 0.708 nan 8.230 nan 0.000 0.445 128 G N -0.026 108.786 108.800 0.020 0.000 2.291 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.271 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.271 128 G C 0.034 174.947 174.900 0.021 0.000 1.099 128 G CA 0.454 45.565 45.100 0.018 0.000 0.919 128 G HN 0.606 nan 8.290 nan 0.000 0.496 129 V N -3.160 116.770 119.914 0.025 0.000 3.084 129 V HA 1.120 5.239 4.120 -0.000 0.000 0.311 129 V C 0.615 176.731 176.094 0.036 0.000 1.311 129 V CA -0.293 62.025 62.300 0.029 0.000 1.062 129 V CB 1.644 33.486 31.823 0.032 0.000 1.113 129 V HN 1.868 nan 8.190 nan 0.000 0.468 130 G N -2.480 106.346 108.800 0.044 0.000 2.623 130 G HA2 0.880 4.840 3.960 -0.000 0.000 0.290 130 G HA3 0.880 4.840 3.960 -0.000 0.000 0.290 130 G C -0.566 174.379 174.900 0.075 0.000 1.437 130 G CA 0.158 45.292 45.100 0.057 0.000 0.798 130 G HN 1.884 nan 8.290 nan 0.000 0.488 131 G N -1.221 107.642 108.800 0.105 0.000 2.435 131 G HA2 0.452 4.411 3.960 -0.000 0.000 0.296 131 G HA3 0.452 4.411 3.960 -0.000 0.000 0.296 131 G C -1.220 173.808 174.900 0.213 0.000 1.240 131 G CA -0.418 44.774 45.100 0.154 0.000 0.872 131 G HN 0.705 nan 8.290 nan 0.000 0.480 132 E N 0.842 121.195 120.200 0.254 0.000 1.985 132 E HA 0.152 4.501 4.350 -0.000 0.000 0.268 132 E C 0.305 176.944 176.600 0.065 0.000 1.219 132 E CA -0.369 56.122 56.400 0.152 0.000 0.942 132 E CB -0.010 29.790 29.700 0.167 0.000 1.045 132 E HN 0.423 nan 8.360 nan 0.000 0.413 133 L N 6.586 127.823 121.223 0.023 0.000 2.745 133 L HA -0.107 4.233 4.340 -0.000 0.000 0.273 133 L C 0.804 177.680 176.870 0.010 0.000 1.156 133 L CA -0.380 54.473 54.840 0.022 0.000 0.982 133 L CB 0.260 42.324 42.059 0.008 0.000 1.295 133 L HN 0.743 nan 8.230 nan 0.000 0.483 134 I N 4.407 125.001 120.570 0.040 0.000 2.400 134 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 134 I C 0.991 177.115 176.117 0.013 0.000 1.109 134 I CA 0.935 62.261 61.300 0.043 0.000 1.425 134 I CB -0.942 37.106 38.000 0.081 0.000 1.094 134 I HN 0.831 nan 8.210 nan 0.000 0.425 135 C N -0.490 118.816 119.300 0.011 0.000 3.037 135 C HA 0.539 4.999 4.460 -0.000 0.000 0.335 135 C C -0.976 174.031 174.990 0.029 0.000 1.333 135 C CA -1.159 57.861 59.018 0.004 0.000 1.211 135 C CB 1.204 28.925 27.740 -0.032 0.000 1.377 135 C HN 0.502 nan 8.230 nan 0.000 0.451 136 E N 0.729 120.960 120.200 0.052 0.000 2.277 136 E HA 0.890 5.240 4.350 -0.000 0.000 0.266 136 E C -1.405 175.241 176.600 0.075 0.000 0.901 136 E CA -0.825 55.647 56.400 0.120 0.000 0.782 136 E CB 2.330 32.168 29.700 0.230 0.000 1.228 136 E HN 0.827 nan 8.360 nan 0.000 0.424 137 V N 1.818 121.778 119.914 0.077 0.000 3.048 137 V HA 0.593 4.713 4.120 -0.000 0.000 0.303 137 V C -1.068 175.056 176.094 0.049 0.000 1.214 137 V CA -0.656 61.554 62.300 -0.150 0.000 0.984 137 V CB 1.580 33.108 31.823 -0.492 0.000 1.054 137 V HN 0.912 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.227 121.300 -0.122 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.383 57.345 0.063 0.000 1.226 138 W CB 0.000 29.435 29.460 -0.041 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535