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 2wdm_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 -0.016 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 2.583 123.796 121.223 -0.017 0.000 3.162 2 L HA -0.211 4.129 4.340 -0.000 0.000 0.673 2 L C 1.349 178.207 176.870 -0.021 0.000 1.045 2 L CA 0.648 55.475 54.840 -0.021 0.000 1.297 2 L CB -1.010 41.032 42.059 -0.028 0.000 1.732 2 L HN 0.772 nan 8.230 nan 0.000 0.855 3 T N -2.255 112.287 114.554 -0.020 0.000 2.701 3 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 3 T C 0.714 175.401 174.700 -0.022 0.000 1.040 3 T CA 1.426 63.514 62.100 -0.020 0.000 1.147 3 T CB 0.249 69.105 68.868 -0.019 0.000 0.865 3 T HN 0.607 nan 8.240 nan 0.000 0.426 4 D N 1.596 121.983 120.400 -0.021 0.000 2.389 4 D HA 0.341 4.981 4.640 -0.000 0.000 0.256 4 D C -2.320 173.971 176.300 -0.016 0.000 1.239 4 D CA -2.268 51.721 54.000 -0.018 0.000 0.925 4 D CB 2.064 42.854 40.800 -0.017 0.000 1.145 4 D HN -0.040 nan 8.370 nan 0.000 0.542 5 P HA -0.103 nan 4.420 nan 0.000 0.215 5 P C 1.586 178.879 177.300 -0.011 0.000 1.157 5 P CA 0.590 63.679 63.100 -0.018 0.000 0.868 5 P CB 0.525 32.215 31.700 -0.015 0.000 0.788 6 I N 0.281 120.866 120.570 0.025 0.000 2.058 6 I HA -0.245 3.925 4.170 -0.000 0.000 0.235 6 I C 2.432 178.540 176.117 -0.016 0.000 1.053 6 I CA 1.886 63.204 61.300 0.030 0.000 1.313 6 I CB -1.691 36.381 38.000 0.120 0.000 1.039 6 I HN -0.142 nan 8.210 nan 0.000 0.396 7 A N -0.132 122.680 122.820 -0.012 0.000 1.997 7 A HA -0.359 3.961 4.320 -0.000 0.000 0.221 7 A C 2.003 179.560 177.584 -0.046 0.000 1.172 7 A CA 2.522 54.538 52.037 -0.034 0.000 0.645 7 A CB -1.169 17.814 19.000 -0.028 0.000 0.813 7 A HN 0.601 nan 8.150 nan 0.000 0.454 8 D N -1.032 119.344 120.400 -0.040 0.000 2.077 8 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 8 D C 1.988 178.254 176.300 -0.057 0.000 0.986 8 D CA 1.772 55.745 54.000 -0.044 0.000 0.829 8 D CB -0.332 40.445 40.800 -0.039 0.000 0.983 8 D HN 0.393 nan 8.370 nan 0.000 0.453 9 M N -0.006 119.556 119.600 -0.064 0.000 2.103 9 M HA -0.244 4.236 4.480 -0.000 0.000 0.255 9 M C 2.001 178.245 176.300 -0.093 0.000 1.074 9 M CA 1.693 56.944 55.300 -0.082 0.000 1.090 9 M CB -0.260 32.282 32.600 -0.097 0.000 1.325 9 M HN 0.208 nan 8.290 nan 0.000 0.403 10 L N -1.029 120.134 121.223 -0.099 0.000 2.012 10 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 10 L C 2.345 179.146 176.870 -0.116 0.000 1.073 10 L CA 1.901 56.667 54.840 -0.123 0.000 0.748 10 L CB -1.562 40.421 42.059 -0.128 0.000 0.891 10 L HN 0.358 nan 8.230 nan 0.000 0.431 11 T N -0.829 113.670 114.554 -0.092 0.000 2.867 11 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 11 T C 2.016 176.674 174.700 -0.069 0.000 1.057 11 T CA 1.113 63.165 62.100 -0.080 0.000 1.136 11 T CB -0.190 68.642 68.868 -0.061 0.000 0.874 11 T HN 0.263 nan 8.240 nan 0.000 0.466 12 R N 0.609 121.072 120.500 -0.062 0.000 2.081 12 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 12 R C 2.243 178.511 176.300 -0.054 0.000 1.131 12 R CA 1.260 57.331 56.100 -0.048 0.000 0.960 12 R CB -0.350 29.926 30.300 -0.040 0.000 0.856 12 R HN 0.377 nan 8.270 nan 0.000 0.436 13 I N 0.053 120.577 120.570 -0.076 0.000 2.162 13 I HA -0.222 3.948 4.170 -0.000 0.000 0.238 13 I C 2.710 178.771 176.117 -0.094 0.000 1.076 13 I CA 1.054 62.303 61.300 -0.085 0.000 1.353 13 I CB -0.413 37.518 38.000 -0.116 0.000 1.063 13 I HN 0.210 nan 8.210 nan 0.000 0.408 14 R N 1.103 121.532 120.500 -0.118 0.000 2.204 14 R HA -0.231 4.109 4.340 -0.000 0.000 0.253 14 R C 1.944 178.186 176.300 -0.096 0.000 1.172 14 R CA 1.743 57.767 56.100 -0.126 0.000 0.994 14 R CB -0.213 30.008 30.300 -0.131 0.000 0.874 14 R HN 0.468 nan 8.270 nan 0.000 0.462 15 N N 0.099 118.755 118.700 -0.073 0.000 2.148 15 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 15 N C 1.711 177.191 175.510 -0.049 0.000 1.031 15 N CA 1.301 54.315 53.050 -0.059 0.000 0.848 15 N CB -0.551 37.910 38.487 -0.043 0.000 1.005 15 N HN 0.231 nan 8.380 nan 0.000 0.427 16 A N 1.263 124.069 122.820 -0.023 0.000 1.869 16 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 16 A C 2.452 180.071 177.584 0.058 0.000 1.203 16 A CA 3.188 55.239 52.037 0.023 0.000 0.638 16 A CB -1.626 17.402 19.000 0.046 0.000 0.831 16 A HN 0.557 nan 8.150 nan 0.000 0.450 17 T N -2.519 112.059 114.554 0.039 0.000 2.737 17 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 17 T C 1.917 176.585 174.700 -0.054 0.000 1.040 17 T CA 1.886 64.031 62.100 0.075 0.000 1.142 17 T CB -0.350 68.449 68.868 -0.116 0.000 0.861 17 T HN 0.338 nan 8.240 nan 0.000 0.456 18 R N 0.970 121.368 120.500 -0.169 0.000 2.148 18 R HA 0.096 4.436 4.340 -0.000 0.000 0.227 18 R C 2.520 178.510 176.300 -0.517 0.000 1.103 18 R CA 1.207 57.119 56.100 -0.313 0.000 0.983 18 R CB -0.730 29.468 30.300 -0.170 0.000 0.874 18 R HN 0.654 nan 8.270 nan 0.000 0.451 19 V N -4.108 115.608 119.914 -0.330 0.000 3.621 19 V HA 0.187 4.307 4.120 -0.000 0.000 0.285 19 V C -0.558 175.445 176.094 -0.152 0.000 1.346 19 V CA -0.502 61.655 62.300 -0.237 0.000 1.104 19 V CB -0.708 31.070 31.823 -0.074 0.000 0.913 19 V HN 0.355 nan 8.190 nan 0.000 0.432 20 Y N -0.471 119.882 120.300 0.089 0.000 3.059 20 Y HA -0.160 4.390 4.550 -0.000 0.000 0.171 20 Y C 0.592 176.408 175.900 -0.141 0.000 1.717 20 Y CA 0.969 59.021 58.100 -0.080 0.000 1.069 20 Y CB -2.020 36.316 38.460 -0.207 0.000 1.470 20 Y HN 0.642 nan 8.280 nan 0.000 0.414 21 K N 0.162 120.643 120.400 0.136 0.000 2.177 21 K HA 0.454 4.774 4.320 -0.000 0.000 0.238 21 K C 1.241 177.931 176.600 0.149 0.000 1.015 21 K CA -0.090 56.256 56.287 0.099 0.000 0.922 21 K CB 1.258 33.813 32.500 0.093 0.000 1.127 21 K HN 0.169 nan 8.250 nan 0.000 0.469 22 E N 0.313 120.588 120.200 0.124 0.000 2.001 22 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 22 E C -0.537 176.210 176.600 0.245 0.000 0.994 22 E CA 1.502 58.008 56.400 0.177 0.000 0.815 22 E CB 0.079 29.867 29.700 0.148 0.000 0.770 22 E HN 0.527 nan 8.360 nan 0.000 0.453 23 S N -1.686 114.114 115.700 0.167 0.000 2.550 23 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 23 S C -0.663 173.952 174.600 0.025 0.000 1.145 23 S CA -0.733 57.517 58.200 0.083 0.000 0.852 23 S CB 1.811 64.992 63.200 -0.032 0.000 1.119 23 S HN 0.109 nan 8.310 nan 0.000 0.465 24 T N 1.641 116.189 114.554 -0.010 0.000 2.949 24 T HA 0.787 5.137 4.350 -0.000 0.000 0.287 24 T C -1.322 173.365 174.700 -0.022 0.000 1.034 24 T CA -0.614 61.482 62.100 -0.006 0.000 1.018 24 T CB 1.106 69.971 68.868 -0.005 0.000 1.135 24 T HN 0.736 nan 8.240 nan 0.000 0.532 25 D N -0.453 119.966 120.400 0.031 0.000 2.523 25 D HA 0.699 5.339 4.640 -0.000 0.000 0.236 25 D C -1.311 175.087 176.300 0.164 0.000 1.094 25 D CA -0.442 53.621 54.000 0.106 0.000 0.942 25 D CB 2.105 42.998 40.800 0.154 0.000 1.447 25 D HN 0.446 nan 8.370 nan 0.000 0.479 26 V N 0.117 120.111 119.914 0.134 0.000 3.048 26 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 26 V C -2.896 172.924 176.094 -0.457 0.000 1.214 26 V CA -2.372 59.863 62.300 -0.108 0.000 0.984 26 V CB 2.555 34.307 31.823 -0.118 0.000 1.054 26 V HN 0.314 nan 8.190 nan 0.000 0.430 27 P HA 0.212 nan 4.420 nan 0.000 0.260 27 P C -0.279 176.808 177.300 -0.356 0.000 1.185 27 P CA 0.610 63.260 63.100 -0.751 0.000 0.763 27 P CB 0.427 31.832 31.700 -0.492 0.000 0.776 28 A N 3.593 126.255 122.820 -0.263 0.000 2.561 28 A HA 0.334 4.654 4.320 -0.000 0.000 0.234 28 A C 0.548 178.080 177.584 -0.087 0.000 1.055 28 A CA 0.887 52.853 52.037 -0.118 0.000 0.756 28 A CB -0.331 18.643 19.000 -0.043 0.000 0.986 28 A HN 0.459 nan 8.150 nan 0.000 0.505 29 S N 1.218 116.884 115.700 -0.056 0.000 2.605 29 S HA 0.333 4.803 4.470 -0.000 0.000 0.279 29 S C 0.722 175.330 174.600 0.013 0.000 1.166 29 S CA -0.494 57.699 58.200 -0.012 0.000 0.975 29 S CB 0.820 64.022 63.200 0.004 0.000 1.111 29 S HN 0.836 nan 8.310 nan 0.000 0.465 30 R N 2.125 122.651 120.500 0.042 0.000 2.133 30 R HA -0.167 4.173 4.340 -0.000 0.000 0.245 30 R C 1.742 178.087 176.300 0.076 0.000 1.137 30 R CA 2.574 58.708 56.100 0.057 0.000 0.947 30 R CB -0.458 29.884 30.300 0.071 0.000 0.865 30 R HN 0.722 nan 8.270 nan 0.000 0.437 31 F N 1.358 121.288 119.950 -0.033 0.000 2.216 31 F HA -0.144 4.383 4.527 0.000 0.000 0.300 31 F C 1.844 177.611 175.800 -0.054 0.000 1.085 31 F CA 1.502 59.482 58.000 -0.034 0.000 1.326 31 F CB 0.063 39.045 39.000 -0.031 0.000 1.027 31 F HN -0.061 nan 8.300 nan 0.000 0.497 32 K N 0.174 120.521 120.400 -0.089 0.000 2.031 32 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 32 K C 1.955 178.387 176.600 -0.280 0.000 1.049 32 K CA 1.687 57.848 56.287 -0.210 0.000 0.939 32 K CB -0.299 32.122 32.500 -0.131 0.000 0.717 32 K HN 0.332 nan 8.250 nan 0.000 0.438 33 E N 0.986 121.055 120.200 -0.218 0.000 2.097 33 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 33 E C 1.949 178.435 176.600 -0.190 0.000 1.000 33 E CA 0.907 57.157 56.400 -0.250 0.000 0.804 33 E CB 0.004 29.665 29.700 -0.065 0.000 0.740 33 E HN 0.218 nan 8.360 nan 0.000 0.454 34 E N 0.464 120.561 120.200 -0.173 0.000 2.171 34 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 34 E C 2.022 178.494 176.600 -0.212 0.000 0.997 34 E CA 0.893 57.194 56.400 -0.164 0.000 0.810 34 E CB -0.046 29.532 29.700 -0.203 0.000 0.738 34 E HN 0.386 nan 8.360 nan 0.000 0.467 35 I N 0.094 120.476 120.570 -0.313 0.000 2.270 35 I HA -0.230 3.940 4.170 -0.000 0.000 0.239 35 I C 2.424 178.438 176.117 -0.171 0.000 1.080 35 I CA 0.506 61.646 61.300 -0.266 0.000 1.383 35 I CB -0.317 37.489 38.000 -0.323 0.000 1.097 35 I HN 0.010 nan 8.210 nan 0.000 0.420 36 L N 0.521 121.604 121.223 -0.233 0.000 2.043 36 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 36 L C 2.757 179.627 176.870 -0.001 0.000 1.075 36 L CA 1.408 56.120 54.840 -0.213 0.000 0.752 36 L CB -0.723 40.985 42.059 -0.585 0.000 0.891 36 L HN 0.226 nan 8.230 nan 0.000 0.432 37 R N 0.662 121.191 120.500 0.049 0.000 2.133 37 R HA -0.206 4.134 4.340 -0.000 0.000 0.247 37 R C 2.099 178.470 176.300 0.119 0.000 1.151 37 R CA 1.756 57.983 56.100 0.210 0.000 0.971 37 R CB -0.268 30.113 30.300 0.134 0.000 0.866 37 R HN 0.413 nan 8.270 nan 0.000 0.447 38 I N 0.275 120.878 120.570 0.055 0.000 3.226 38 I HA -0.146 4.024 4.170 -0.000 0.000 0.277 38 I C 1.630 177.814 176.117 0.112 0.000 1.243 38 I CA -0.032 61.305 61.300 0.062 0.000 1.459 38 I CB 0.068 38.084 38.000 0.028 0.000 1.093 38 I HN 0.152 nan 8.210 nan 0.000 0.453 39 L N 0.763 122.051 121.223 0.108 0.000 2.217 39 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 39 L C 2.625 179.626 176.870 0.219 0.000 1.107 39 L CA 1.602 56.559 54.840 0.194 0.000 0.783 39 L CB -1.258 40.848 42.059 0.077 0.000 0.919 39 L HN 0.225 nan 8.230 nan 0.000 0.442 40 A N -0.341 122.573 122.820 0.158 0.000 1.871 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.211 40 A C 2.319 179.944 177.584 0.068 0.000 1.207 40 A CA 0.574 52.687 52.037 0.126 0.000 0.620 40 A CB -0.475 18.618 19.000 0.155 0.000 0.860 40 A HN 0.266 nan 8.150 nan 0.000 0.450 41 R N -0.291 120.252 120.500 0.071 0.000 2.417 41 R HA -0.113 4.227 4.340 -0.000 0.000 0.220 41 R C 0.183 176.492 176.300 0.014 0.000 1.128 41 R CA 1.302 57.425 56.100 0.038 0.000 1.048 41 R CB 0.031 30.358 30.300 0.046 0.000 0.835 41 R HN 0.383 nan 8.270 nan 0.000 0.483 42 E N -1.029 119.176 120.200 0.008 0.000 2.676 42 E HA 0.108 4.458 4.350 -0.000 0.000 0.222 42 E C 0.160 176.578 176.600 -0.303 0.000 0.968 42 E CA 0.517 56.868 56.400 -0.082 0.000 1.090 42 E CB 1.342 31.067 29.700 0.042 0.000 1.066 42 E HN 0.424 nan 8.360 nan 0.000 0.496 43 G N 1.678 110.368 108.800 -0.183 0.000 2.324 43 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 43 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 43 G C 0.136 174.836 174.900 -0.334 0.000 1.079 43 G CA 0.193 45.159 45.100 -0.222 0.000 1.026 43 G HN 0.221 nan 8.290 nan 0.000 0.506 44 F N -0.452 119.488 119.950 -0.016 0.000 2.746 44 F HA 0.427 4.954 4.527 0.000 0.000 0.320 44 F C 1.210 176.973 175.800 -0.061 0.000 1.097 44 F CA 0.051 58.017 58.000 -0.056 0.000 1.195 44 F CB 0.469 39.427 39.000 -0.069 0.000 1.056 44 F HN 0.474 nan 8.300 nan 0.000 0.562 45 I N -4.137 116.517 120.570 0.140 0.000 2.842 45 I HA 0.268 4.438 4.170 -0.000 0.000 0.296 45 I C 0.167 176.359 176.117 0.125 0.000 1.538 45 I CA -1.032 60.339 61.300 0.118 0.000 0.994 45 I CB 1.795 39.871 38.000 0.128 0.000 1.372 45 I HN -0.274 nan 8.210 nan 0.000 0.478 46 K N 2.607 123.097 120.400 0.149 0.000 2.585 46 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 46 K C 0.874 177.568 176.600 0.156 0.000 1.037 46 K CA 0.812 57.175 56.287 0.126 0.000 0.964 46 K CB -0.301 32.268 32.500 0.116 0.000 0.787 46 K HN 0.997 nan 8.250 nan 0.000 0.488 47 G N 0.486 109.415 108.800 0.215 0.000 2.358 47 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.198 47 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.198 47 G C -1.085 174.044 174.900 0.382 0.000 1.220 47 G CA -0.361 44.883 45.100 0.239 0.000 1.187 47 G HN 0.266 nan 8.290 nan 0.000 0.544 48 Y N -1.083 119.329 120.300 0.187 0.000 2.952 48 Y HA 0.726 5.276 4.550 -0.000 0.000 0.346 48 Y C -1.200 174.778 175.900 0.130 0.000 1.388 48 Y CA -0.092 58.059 58.100 0.084 0.000 1.097 48 Y CB 0.581 39.026 38.460 -0.025 0.000 1.732 48 Y HN 1.548 nan 8.280 nan 0.000 0.431 49 E N 0.184 120.553 120.200 0.281 0.000 2.472 49 E HA 0.399 4.749 4.350 -0.000 0.000 0.290 49 E C -1.909 174.829 176.600 0.229 0.000 1.059 49 E CA -1.244 55.245 56.400 0.149 0.000 0.861 49 E CB 1.236 31.017 29.700 0.136 0.000 1.213 49 E HN 0.736 nan 8.360 nan 0.000 0.425 50 R N 0.814 121.429 120.500 0.191 0.000 2.698 50 R HA 0.453 4.793 4.340 -0.000 0.000 0.266 50 R C 0.455 176.827 176.300 0.120 0.000 1.026 50 R CA 0.293 56.486 56.100 0.155 0.000 1.102 50 R CB 0.534 30.905 30.300 0.119 0.000 0.978 50 R HN 0.544 nan 8.270 nan 0.000 0.436 51 V N -2.333 117.653 119.914 0.120 0.000 3.130 51 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 51 V C -1.450 174.708 176.094 0.107 0.000 1.413 51 V CA -0.989 61.370 62.300 0.098 0.000 1.053 51 V CB 2.645 34.517 31.823 0.082 0.000 1.075 51 V HN 0.664 nan 8.190 nan 0.000 0.465 52 D N -0.978 119.463 120.400 0.068 0.000 2.732 52 D HA 0.805 5.445 4.640 -0.000 0.000 0.229 52 D C -1.369 174.923 176.300 -0.013 0.000 1.152 52 D CA -0.140 53.897 54.000 0.063 0.000 0.854 52 D CB 2.404 43.233 40.800 0.049 0.000 1.590 52 D HN 0.749 nan 8.370 nan 0.000 0.468 53 V N 2.627 122.526 119.914 -0.025 0.000 2.629 53 V HA 0.291 4.411 4.120 -0.000 0.000 0.263 53 V C -0.856 175.215 176.094 -0.037 0.000 0.959 53 V CA -0.788 61.439 62.300 -0.123 0.000 0.869 53 V CB 1.225 32.799 31.823 -0.416 0.000 1.060 53 V HN 0.775 nan 8.190 nan 0.000 0.474 54 D N 3.173 123.565 120.400 -0.015 0.000 2.846 54 D HA -0.147 4.493 4.640 -0.000 0.000 0.231 54 D C 1.228 177.545 176.300 0.027 0.000 1.102 54 D CA 1.292 55.295 54.000 0.006 0.000 0.744 54 D CB -0.973 39.830 40.800 0.005 0.000 1.092 54 D HN 1.410 nan 8.370 nan 0.000 0.437 55 G N 0.464 109.283 108.800 0.031 0.000 2.203 55 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 55 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 55 G C 0.096 175.031 174.900 0.058 0.000 1.012 55 G CA 0.971 46.094 45.100 0.038 0.000 0.749 55 G HN 0.454 nan 8.290 nan 0.000 0.512 56 K N 1.194 121.647 120.400 0.088 0.000 2.535 56 K HA 0.387 4.707 4.320 -0.000 0.000 0.253 56 K C -2.546 174.190 176.600 0.227 0.000 0.953 56 K CA -2.063 54.306 56.287 0.138 0.000 0.863 56 K CB 2.755 35.358 32.500 0.171 0.000 1.111 56 K HN 0.045 nan 8.250 nan 0.000 0.431 57 P HA -0.096 nan 4.420 nan 0.000 0.262 57 P C -1.094 176.313 177.300 0.177 0.000 1.182 57 P CA 0.524 63.713 63.100 0.147 0.000 0.761 57 P CB 0.400 32.136 31.700 0.059 0.000 0.795 58 Y N 1.808 122.110 120.300 0.004 0.000 2.965 58 Y HA 0.600 5.150 4.550 -0.000 0.000 0.310 58 Y C 0.091 175.986 175.900 -0.009 0.000 1.480 58 Y CA -0.859 57.235 58.100 -0.010 0.000 1.094 58 Y CB 1.301 39.753 38.460 -0.014 0.000 1.377 58 Y HN 0.086 nan 8.280 nan 0.000 0.514 59 L N 2.322 123.640 121.223 0.157 0.000 2.617 59 L HA 0.395 4.735 4.340 -0.000 0.000 0.259 59 L C -0.956 175.925 176.870 0.017 0.000 0.995 59 L CA -0.629 54.246 54.840 0.059 0.000 0.899 59 L CB 1.271 43.281 42.059 -0.083 0.000 1.181 59 L HN 0.405 nan 8.230 nan 0.000 0.437 60 R N 2.061 122.557 120.500 -0.007 0.000 2.421 60 R HA 0.271 4.611 4.340 -0.000 0.000 0.305 60 R C -0.611 175.483 176.300 -0.344 0.000 1.039 60 R CA -0.195 55.777 56.100 -0.213 0.000 1.003 60 R CB 1.333 31.444 30.300 -0.314 0.000 0.959 60 R HN 0.224 nan 8.270 nan 0.000 0.427 61 V N 6.296 126.017 119.914 -0.321 0.000 2.313 61 V HA 0.164 4.284 4.120 -0.000 0.000 0.278 61 V C -0.699 175.267 176.094 -0.212 0.000 1.017 61 V CA -0.808 61.367 62.300 -0.208 0.000 0.823 61 V CB 0.596 32.355 31.823 -0.107 0.000 1.010 61 V HN 0.517 nan 8.190 nan 0.000 0.443 62 Y N 5.055 125.428 120.300 0.122 0.000 2.480 62 Y HA 0.355 4.905 4.550 -0.000 0.000 0.341 62 Y C 0.398 176.362 175.900 0.107 0.000 1.031 62 Y CA -0.827 57.340 58.100 0.113 0.000 1.295 62 Y CB 0.281 38.801 38.460 0.099 0.000 1.162 62 Y HN 0.325 nan 8.280 nan 0.000 0.523 63 L N 3.637 125.013 121.223 0.255 0.000 2.439 63 L HA 0.398 4.738 4.340 -0.000 0.000 0.261 63 L C 0.157 177.133 176.870 0.178 0.000 1.153 63 L CA -0.736 54.178 54.840 0.123 0.000 0.808 63 L CB 0.874 42.942 42.059 0.015 0.000 1.126 63 L HN 0.587 nan 8.230 nan 0.000 0.460 64 K N 0.374 120.751 120.400 -0.040 0.000 2.324 64 K HA 0.455 4.775 4.320 -0.000 0.000 0.253 64 K C -1.091 175.434 176.600 -0.125 0.000 0.932 64 K CA -0.389 55.942 56.287 0.074 0.000 0.799 64 K CB 1.710 34.244 32.500 0.057 0.000 1.154 64 K HN 0.319 nan 8.250 nan 0.000 0.425 65 Y N 0.678 121.026 120.300 0.080 0.000 2.518 65 Y HA 0.567 5.117 4.550 -0.000 0.000 0.150 65 Y C 1.004 176.940 175.900 0.060 0.000 1.318 65 Y CA -0.025 58.126 58.100 0.086 0.000 1.605 65 Y CB 0.176 38.688 38.460 0.087 0.000 1.099 65 Y HN 0.714 nan 8.280 nan 0.000 0.380 66 G N -0.625 108.320 108.800 0.242 0.000 2.815 66 G HA2 0.536 4.496 3.960 -0.000 0.000 0.305 66 G HA3 0.536 4.496 3.960 -0.000 0.000 0.305 66 G C -2.920 172.017 174.900 0.061 0.000 1.277 66 G CA -1.112 44.062 45.100 0.125 0.000 0.795 66 G HN 0.162 nan 8.290 nan 0.000 0.528 67 P HA 0.372 nan 4.420 nan 0.000 0.297 67 P C -0.387 176.904 177.300 -0.015 0.000 1.319 67 P CA -0.581 62.525 63.100 0.010 0.000 0.810 67 P CB 1.853 33.565 31.700 0.019 0.000 0.947 68 R N 3.102 123.579 120.500 -0.039 0.000 2.566 68 R HA -0.014 4.326 4.340 -0.000 0.000 0.273 68 R C 0.104 176.384 176.300 -0.032 0.000 0.981 68 R CA 0.528 56.592 56.100 -0.059 0.000 1.091 68 R CB 0.336 30.602 30.300 -0.057 0.000 0.924 68 R HN 0.494 nan 8.270 nan 0.000 0.411 69 R N 1.914 122.394 120.500 -0.032 0.000 2.782 69 R HA 0.246 4.586 4.340 -0.000 0.000 0.258 69 R C -0.361 175.934 176.300 -0.009 0.000 1.055 69 R CA -0.875 55.218 56.100 -0.011 0.000 1.065 69 R CB 1.077 31.377 30.300 0.001 0.000 1.172 69 R HN 0.553 nan 8.270 nan 0.000 0.510 70 Q N 0.243 120.043 119.800 -0.001 0.000 2.199 70 Q HA 0.424 4.764 4.340 -0.000 0.000 0.232 70 Q C 0.546 176.548 176.000 0.004 0.000 0.969 70 Q CA -0.047 55.756 55.803 0.000 0.000 0.925 70 Q CB 1.434 30.173 28.738 0.002 0.000 1.198 70 Q HN 0.827 nan 8.270 nan 0.000 0.494 71 G N 0.967 109.769 108.800 0.003 0.000 2.750 71 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.228 71 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.228 71 G C -2.485 172.419 174.900 0.007 0.000 1.367 71 G CA -0.996 44.107 45.100 0.006 0.000 0.871 71 G HN 0.491 nan 8.290 nan 0.000 0.560 72 P HA 0.358 nan 4.420 nan 0.000 0.267 72 P C 0.081 177.391 177.300 0.017 0.000 1.200 72 P CA 1.274 64.382 63.100 0.012 0.000 0.772 72 P CB 0.386 32.094 31.700 0.013 0.000 0.855 73 D N 1.863 122.275 120.400 0.019 0.000 3.133 73 D HA -0.103 4.537 4.640 -0.000 0.000 0.239 73 D C -1.867 174.444 176.300 0.019 0.000 1.136 73 D CA -0.054 53.963 54.000 0.028 0.000 0.898 73 D CB -0.540 40.283 40.800 0.040 0.000 0.959 73 D HN 0.253 nan 8.370 nan 0.000 0.415 74 P HA 0.134 nan 4.420 nan 0.000 0.214 74 P C -0.372 176.896 177.300 -0.054 0.000 1.807 74 P CA -0.114 62.975 63.100 -0.019 0.000 0.921 74 P CB -0.212 31.475 31.700 -0.021 0.000 1.835 75 R N 2.552 123.026 120.500 -0.045 0.000 2.229 75 R HA 0.332 4.672 4.340 -0.000 0.000 0.332 75 R C -2.096 174.098 176.300 -0.177 0.000 0.989 75 R CA -2.231 53.781 56.100 -0.147 0.000 0.842 75 R CB 0.699 31.025 30.300 0.043 0.000 1.119 75 R HN 0.215 nan 8.270 nan 0.000 0.456 76 P HA -0.146 nan 4.420 nan 0.000 0.260 76 P C -0.274 177.020 177.300 -0.010 0.000 1.185 76 P CA 0.400 63.399 63.100 -0.167 0.000 0.763 76 P CB 0.601 32.170 31.700 -0.219 0.000 0.776 77 E N 3.148 123.402 120.200 0.090 0.000 2.468 77 E HA -0.085 4.265 4.350 -0.000 0.000 0.263 77 E C -0.237 176.518 176.600 0.257 0.000 1.192 77 E CA 0.174 56.687 56.400 0.188 0.000 1.016 77 E CB 0.422 30.221 29.700 0.165 0.000 0.980 77 E HN 0.444 nan 8.360 nan 0.000 0.467 78 Q N 0.548 120.534 119.800 0.309 0.000 2.297 78 Q HA 0.232 4.572 4.340 -0.000 0.000 0.268 78 Q C 0.752 176.780 176.000 0.047 0.000 1.045 78 Q CA -0.793 55.132 55.803 0.202 0.000 0.861 78 Q CB 2.112 30.942 28.738 0.153 0.000 1.344 78 Q HN 0.451 nan 8.270 nan 0.000 0.452 79 V N 0.899 120.770 119.914 -0.072 0.000 2.488 79 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 79 V C 0.722 176.692 176.094 -0.206 0.000 1.046 79 V CA 1.278 63.542 62.300 -0.060 0.000 1.053 79 V CB 0.029 31.860 31.823 0.015 0.000 0.679 79 V HN 0.596 nan 8.190 nan 0.000 0.458 80 I N 1.130 121.504 120.570 -0.327 0.000 2.503 80 I HA 0.245 4.415 4.170 -0.000 0.000 0.277 80 I C 0.086 175.921 176.117 -0.469 0.000 1.078 80 I CA -0.395 60.620 61.300 -0.475 0.000 1.184 80 I CB 0.545 38.303 38.000 -0.402 0.000 1.353 80 I HN 0.372 nan 8.210 nan 0.000 0.490 81 H N 2.039 120.925 119.070 -0.306 0.000 2.550 81 H HA 0.417 4.973 4.556 -0.000 0.000 0.304 81 H C -0.389 174.576 175.328 -0.605 0.000 1.086 81 H CA -0.675 55.163 56.048 -0.350 0.000 1.089 81 H CB -0.378 29.253 29.762 -0.220 0.000 1.528 81 H HN 0.567 nan 8.280 nan 0.000 0.539 82 H N 0.203 118.833 119.070 -0.734 0.000 5.715 82 H HA 0.135 4.691 4.556 -0.000 0.000 0.835 82 H C -1.904 173.056 175.328 -0.613 0.000 1.989 82 H CA -0.740 54.845 56.048 -0.771 0.000 1.514 82 H CB -0.581 28.415 29.762 -1.278 0.000 4.190 82 H HN 0.483 nan 8.280 nan 0.000 0.607 83 I N 4.459 124.662 120.570 -0.611 0.000 2.405 83 I HA 0.508 4.678 4.170 -0.000 0.000 0.280 83 I C -0.887 174.960 176.117 -0.450 0.000 1.027 83 I CA -0.584 60.420 61.300 -0.493 0.000 1.161 83 I CB 0.172 37.945 38.000 -0.379 0.000 1.300 83 I HN 0.460 nan 8.210 nan 0.000 0.463 84 R N 5.686 125.924 120.500 -0.437 0.000 2.589 84 R HA 0.475 4.815 4.340 -0.000 0.000 0.293 84 R C -0.494 175.717 176.300 -0.148 0.000 0.963 84 R CA -0.920 55.005 56.100 -0.291 0.000 0.905 84 R CB 1.465 31.589 30.300 -0.293 0.000 1.144 84 R HN 0.531 nan 8.270 nan 0.000 0.459 85 R N 4.243 124.681 120.500 -0.103 0.000 2.308 85 R HA 0.172 4.512 4.340 -0.000 0.000 0.305 85 R C 0.358 176.637 176.300 -0.035 0.000 1.053 85 R CA -0.016 56.048 56.100 -0.060 0.000 0.957 85 R CB 0.723 30.992 30.300 -0.051 0.000 1.022 85 R HN 0.633 nan 8.270 nan 0.000 0.461 86 I N 0.974 121.532 120.570 -0.020 0.000 3.341 86 I HA 0.001 4.171 4.170 -0.000 0.000 0.243 86 I C 0.928 177.030 176.117 -0.024 0.000 1.094 86 I CA 0.555 61.847 61.300 -0.013 0.000 1.507 86 I CB -1.059 36.942 38.000 0.002 0.000 1.441 86 I HN 0.439 nan 8.210 nan 0.000 0.465 87 S N 3.204 118.894 115.700 -0.018 0.000 3.517 87 S HA 0.105 4.575 4.470 -0.000 0.000 0.284 87 S C 0.265 174.842 174.600 -0.039 0.000 1.260 87 S CA -0.267 57.906 58.200 -0.046 0.000 0.975 87 S CB -0.846 62.341 63.200 -0.022 0.000 1.540 87 S HN 0.100 nan 8.310 nan 0.000 0.506 88 K N 3.985 124.355 120.400 -0.050 0.000 2.138 88 K HA 0.281 4.601 4.320 -0.000 0.000 0.251 88 K C -1.508 175.062 176.600 -0.049 0.000 1.015 88 K CA -1.993 54.270 56.287 -0.040 0.000 0.917 88 K CB 0.328 32.806 32.500 -0.037 0.000 1.021 88 K HN 0.265 nan 8.250 nan 0.000 0.485 89 P HA -0.035 nan 4.420 nan 0.000 0.245 89 P C 0.479 177.756 177.300 -0.039 0.000 1.212 89 P CA 0.771 63.848 63.100 -0.038 0.000 0.774 89 P CB 0.271 31.953 31.700 -0.031 0.000 0.999 90 G N -0.533 108.243 108.800 -0.041 0.000 3.020 90 G HA2 0.016 3.976 3.960 -0.000 0.000 0.217 90 G HA3 0.016 3.976 3.960 -0.000 0.000 0.217 90 G C 0.793 175.664 174.900 -0.048 0.000 1.144 90 G CA -0.110 44.967 45.100 -0.038 0.000 0.760 90 G HN 0.160 nan 8.290 nan 0.000 0.548 91 R N 0.604 121.063 120.500 -0.069 0.000 3.146 91 R HA 0.077 4.417 4.340 -0.000 0.000 0.235 91 R C -0.685 175.525 176.300 -0.151 0.000 1.624 91 R CA -0.589 55.455 56.100 -0.093 0.000 0.995 91 R CB 0.208 30.464 30.300 -0.073 0.000 1.490 91 R HN 0.037 nan 8.270 nan 0.000 0.434 92 R N 0.911 121.280 120.500 -0.217 0.000 2.758 92 R HA 0.109 4.449 4.340 -0.000 0.000 0.263 92 R C 0.017 176.009 176.300 -0.513 0.000 1.010 92 R CA 0.011 55.869 56.100 -0.403 0.000 1.114 92 R CB 0.310 30.249 30.300 -0.602 0.000 0.985 92 R HN 0.225 nan 8.270 nan 0.000 0.439 93 V N 4.199 123.798 119.914 -0.525 0.000 2.340 93 V HA 0.249 4.369 4.120 -0.000 0.000 0.277 93 V C -1.045 174.908 176.094 -0.235 0.000 1.017 93 V CA -0.786 61.318 62.300 -0.328 0.000 0.820 93 V CB 0.302 32.048 31.823 -0.129 0.000 1.028 93 V HN 0.471 nan 8.190 nan 0.000 0.436 94 Y N 3.238 123.543 120.300 0.008 0.000 2.457 94 Y HA 0.817 5.367 4.550 -0.000 0.000 0.333 94 Y C 0.217 176.124 175.900 0.011 0.000 1.119 94 Y CA -1.610 56.496 58.100 0.010 0.000 1.143 94 Y CB 2.093 40.557 38.460 0.006 0.000 1.230 94 Y HN 0.459 nan 8.280 nan 0.000 0.469 95 V N -0.980 119.045 119.914 0.184 0.000 2.777 95 V HA 0.891 5.011 4.120 -0.000 0.000 0.306 95 V C -0.017 176.123 176.094 0.076 0.000 1.112 95 V CA -1.160 61.201 62.300 0.102 0.000 0.917 95 V CB 1.272 33.139 31.823 0.073 0.000 1.018 95 V HN 0.986 nan 8.190 nan 0.000 0.426 96 G N 1.474 110.308 108.800 0.057 0.000 2.491 96 G HA2 0.377 4.337 3.960 -0.000 0.000 0.242 96 G HA3 0.377 4.337 3.960 -0.000 0.000 0.242 96 G C 0.905 175.825 174.900 0.034 0.000 1.266 96 G CA 0.271 45.394 45.100 0.038 0.000 0.844 96 G HN 1.458 nan 8.290 nan 0.000 0.571 97 V N 1.855 121.785 119.914 0.027 0.000 2.313 97 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 97 V C 2.707 178.815 176.094 0.024 0.000 1.070 97 V CA 2.821 65.136 62.300 0.025 0.000 1.057 97 V CB -0.400 31.435 31.823 0.019 0.000 0.653 97 V HN 0.852 nan 8.190 nan 0.000 0.450 98 K N -0.417 119.996 120.400 0.021 0.000 2.283 98 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 98 K C 1.421 178.033 176.600 0.020 0.000 1.048 98 K CA 1.498 57.796 56.287 0.018 0.000 0.948 98 K CB -0.118 32.391 32.500 0.015 0.000 0.742 98 K HN 0.655 nan 8.250 nan 0.000 0.458 99 E N 0.790 121.005 120.200 0.025 0.000 2.394 99 E HA 0.138 4.488 4.350 -0.000 0.000 0.191 99 E C -0.259 176.359 176.600 0.030 0.000 1.044 99 E CA -0.145 56.271 56.400 0.026 0.000 0.939 99 E CB 0.152 29.869 29.700 0.029 0.000 1.089 99 E HN 0.208 nan 8.360 nan 0.000 0.456 100 I N 2.166 122.754 120.570 0.030 0.000 2.519 100 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 100 I C -1.987 174.147 176.117 0.029 0.000 1.047 100 I CA -2.252 59.068 61.300 0.033 0.000 1.381 100 I CB 0.531 38.551 38.000 0.034 0.000 1.417 100 I HN -0.157 nan 8.210 nan 0.000 0.540 101 P HA 0.260 nan 4.420 nan 0.000 0.274 101 P C -1.123 176.192 177.300 0.026 0.000 1.231 101 P CA -0.444 62.673 63.100 0.028 0.000 0.790 101 P CB 0.522 32.243 31.700 0.036 0.000 0.951 102 R N 1.346 121.856 120.500 0.016 0.000 2.332 102 R HA 0.325 4.665 4.340 -0.000 0.000 0.306 102 R C -0.958 175.342 176.300 -0.001 0.000 1.117 102 R CA -0.570 55.536 56.100 0.009 0.000 1.108 102 R CB 0.488 30.788 30.300 -0.000 0.000 1.126 102 R HN 0.215 nan 8.270 nan 0.000 0.548 103 V N 3.943 123.866 119.914 0.014 0.000 2.446 103 V HA 0.026 4.146 4.120 -0.000 0.000 0.276 103 V C 1.048 177.101 176.094 -0.068 0.000 1.030 103 V CA -0.118 62.183 62.300 0.002 0.000 1.033 103 V CB 0.526 32.395 31.823 0.077 0.000 0.993 103 V HN 0.755 nan 8.190 nan 0.000 0.477 104 R N 3.762 124.154 120.500 -0.179 0.000 3.516 104 R HA -0.194 4.146 4.340 -0.000 0.000 0.271 104 R C 0.714 176.924 176.300 -0.150 0.000 1.098 104 R CA 0.737 56.668 56.100 -0.281 0.000 0.732 104 R CB -1.585 28.441 30.300 -0.457 0.000 1.152 104 R HN 0.783 nan 8.270 nan 0.000 0.455 105 R N -1.741 118.703 120.500 -0.093 0.000 3.267 105 R HA -0.230 4.110 4.340 -0.000 0.000 0.254 105 R C 1.112 177.394 176.300 -0.031 0.000 0.993 105 R CA 1.495 57.562 56.100 -0.056 0.000 0.670 105 R CB -1.840 28.423 30.300 -0.062 0.000 1.125 105 R HN 1.125 nan 8.270 nan 0.000 0.434 106 G N -0.516 108.276 108.800 -0.015 0.000 2.458 106 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.237 106 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.237 106 G C 1.008 175.925 174.900 0.028 0.000 1.113 106 G CA 0.391 45.497 45.100 0.010 0.000 0.655 106 G HN 0.340 nan 8.290 nan 0.000 0.513 107 L N 1.483 122.716 121.223 0.017 0.000 2.189 107 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 107 L C 2.205 179.155 176.870 0.132 0.000 1.097 107 L CA 1.280 56.153 54.840 0.055 0.000 0.764 107 L CB -0.738 41.339 42.059 0.030 0.000 0.900 107 L HN 0.557 nan 8.230 nan 0.000 0.436 108 G N -1.063 107.808 108.800 0.119 0.000 2.557 108 G HA2 0.546 4.506 3.960 -0.000 0.000 0.302 108 G HA3 0.546 4.506 3.960 -0.000 0.000 0.302 108 G C -1.008 174.026 174.900 0.223 0.000 1.311 108 G CA -0.457 44.790 45.100 0.244 0.000 1.030 108 G HN -0.009 nan 8.290 nan 0.000 0.509 109 I N -1.388 119.346 120.570 0.274 0.000 2.892 109 I HA 0.702 4.872 4.170 -0.000 0.000 0.306 109 I C -0.786 175.418 176.117 0.146 0.000 1.078 109 I CA -1.377 60.048 61.300 0.208 0.000 1.032 109 I CB 2.340 40.514 38.000 0.289 0.000 1.229 109 I HN 0.613 nan 8.210 nan 0.000 0.435 110 A N 7.624 130.505 122.820 0.102 0.000 2.768 110 A HA 0.510 4.830 4.320 -0.000 0.000 0.299 110 A C -0.700 176.917 177.584 0.055 0.000 1.171 110 A CA -0.450 51.631 52.037 0.073 0.000 0.759 110 A CB 0.059 19.101 19.000 0.069 0.000 1.267 110 A HN 0.569 nan 8.150 nan 0.000 0.421 111 I N 1.961 122.553 120.570 0.036 0.000 2.836 111 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 111 I C -0.041 176.098 176.117 0.037 0.000 1.174 111 I CA -0.057 61.256 61.300 0.022 0.000 1.405 111 I CB 0.869 38.858 38.000 -0.019 0.000 1.385 111 I HN 0.669 nan 8.210 nan 0.000 0.594 112 L N 2.131 123.383 121.223 0.047 0.000 2.731 112 L HA 0.451 4.791 4.340 -0.000 0.000 0.256 112 L C -0.764 176.165 176.870 0.100 0.000 0.947 112 L CA -0.501 54.389 54.840 0.083 0.000 0.914 112 L CB 1.559 43.667 42.059 0.081 0.000 1.470 112 L HN 0.407 nan 8.230 nan 0.000 0.421 113 S N 0.492 116.284 115.700 0.153 0.000 2.537 113 S HA 0.886 5.356 4.470 -0.000 0.000 0.275 113 S C 0.009 174.667 174.600 0.097 0.000 1.272 113 S CA 0.527 58.826 58.200 0.165 0.000 1.050 113 S CB 0.410 63.767 63.200 0.263 0.000 0.961 113 S HN 1.171 nan 8.310 nan 0.000 0.496 114 T N 1.079 115.675 114.554 0.070 0.000 2.831 114 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 114 T C 1.149 175.860 174.700 0.018 0.000 1.070 114 T CA -0.627 61.493 62.100 0.034 0.000 1.010 114 T CB 0.759 69.646 68.868 0.031 0.000 1.264 114 T HN 0.342 nan 8.240 nan 0.000 0.532 115 S N 0.205 115.904 115.700 -0.001 0.000 2.420 115 S HA -0.040 4.430 4.470 -0.000 0.000 0.237 115 S C 0.616 175.219 174.600 0.006 0.000 1.023 115 S CA 1.146 59.342 58.200 -0.008 0.000 0.991 115 S CB -0.428 62.764 63.200 -0.013 0.000 0.792 115 S HN 0.576 nan 8.310 nan 0.000 0.488 116 K N 1.157 121.566 120.400 0.015 0.000 2.579 116 K HA 0.474 4.794 4.320 -0.000 0.000 0.225 116 K C 0.292 176.910 176.600 0.030 0.000 0.992 116 K CA -0.128 56.171 56.287 0.020 0.000 1.018 116 K CB 1.290 33.799 32.500 0.015 0.000 1.249 116 K HN 0.256 nan 8.250 nan 0.000 0.489 117 G N 0.633 109.457 108.800 0.040 0.000 2.907 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 117 G C -0.468 174.466 174.900 0.058 0.000 1.448 117 G CA -0.857 44.273 45.100 0.050 0.000 0.911 117 G HN 0.312 nan 8.290 nan 0.000 0.553 118 V N 1.683 121.627 119.914 0.049 0.000 2.394 118 V HA 0.685 4.805 4.120 -0.000 0.000 0.282 118 V C 1.008 177.113 176.094 0.018 0.000 1.031 118 V CA 0.325 62.647 62.300 0.037 0.000 0.881 118 V CB 0.490 32.301 31.823 -0.020 0.000 0.982 118 V HN 0.909 nan 8.190 nan 0.000 0.451 119 L N 2.756 123.996 121.223 0.028 0.000 2.205 119 L HA 0.919 5.259 4.340 -0.000 0.000 0.242 119 L C 0.091 176.981 176.870 0.034 0.000 1.115 119 L CA -0.876 53.981 54.840 0.028 0.000 0.987 119 L CB 1.865 43.942 42.059 0.030 0.000 1.568 119 L HN 0.556 nan 8.230 nan 0.000 0.450 120 T N -3.855 110.723 114.554 0.040 0.000 2.938 120 T HA 0.235 4.585 4.350 -0.000 0.000 0.285 120 T C 0.576 175.305 174.700 0.048 0.000 1.028 120 T CA 0.022 62.152 62.100 0.050 0.000 1.005 120 T CB 1.381 70.285 68.868 0.061 0.000 1.157 120 T HN 0.780 nan 8.240 nan 0.000 0.550 121 D N 0.597 121.029 120.400 0.053 0.000 2.190 121 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 121 D C 1.699 178.022 176.300 0.039 0.000 0.992 121 D CA 1.193 55.222 54.000 0.047 0.000 0.854 121 D CB -0.070 40.761 40.800 0.051 0.000 0.936 121 D HN 0.593 nan 8.370 nan 0.000 0.462 122 R N 0.449 120.973 120.500 0.040 0.000 2.055 122 R HA 0.053 4.393 4.340 -0.000 0.000 0.221 122 R C 2.609 178.926 176.300 0.028 0.000 1.154 122 R CA 0.806 56.925 56.100 0.031 0.000 0.975 122 R CB -0.089 30.229 30.300 0.031 0.000 0.869 122 R HN 0.221 nan 8.270 nan 0.000 0.437 123 E N 1.137 121.356 120.200 0.030 0.000 2.048 123 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 123 E C 2.073 178.688 176.600 0.025 0.000 1.021 123 E CA 1.587 58.003 56.400 0.026 0.000 0.825 123 E CB -0.277 29.440 29.700 0.028 0.000 0.756 123 E HN 0.348 nan 8.360 nan 0.000 0.454 124 A N 1.616 124.454 122.820 0.029 0.000 1.883 124 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 124 A C 2.169 179.768 177.584 0.025 0.000 1.186 124 A CA 1.827 53.881 52.037 0.029 0.000 0.624 124 A CB -0.627 18.394 19.000 0.035 0.000 0.822 124 A HN 0.128 nan 8.150 nan 0.000 0.444 125 R N -0.165 120.351 120.500 0.026 0.000 2.127 125 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 125 R C 2.257 178.568 176.300 0.018 0.000 1.134 125 R CA 1.919 58.032 56.100 0.022 0.000 0.975 125 R CB -0.230 30.084 30.300 0.022 0.000 0.865 125 R HN 0.617 nan 8.270 nan 0.000 0.447 126 K N 0.060 120.471 120.400 0.018 0.000 2.057 126 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 126 K C 1.678 178.286 176.600 0.014 0.000 1.050 126 K CA 0.832 57.128 56.287 0.015 0.000 0.935 126 K CB 0.115 32.624 32.500 0.016 0.000 0.715 126 K HN 0.166 nan 8.250 nan 0.000 0.439 127 L N 0.681 121.913 121.223 0.016 0.000 2.552 127 L HA 0.052 4.392 4.340 -0.000 0.000 0.227 127 L C 1.072 177.949 176.870 0.012 0.000 1.146 127 L CA 1.526 56.375 54.840 0.014 0.000 0.858 127 L CB -0.991 41.077 42.059 0.016 0.000 0.969 127 L HN 0.631 nan 8.230 nan 0.000 0.451 128 G N 1.034 109.842 108.800 0.013 0.000 2.221 128 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 128 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 128 G C 0.242 175.149 174.900 0.012 0.000 1.041 128 G CA 0.575 45.682 45.100 0.012 0.000 0.807 128 G HN 0.398 nan 8.290 nan 0.000 0.502 129 V N -3.252 116.671 119.914 0.014 0.000 3.102 129 V HA 1.083 5.203 4.120 -0.000 0.000 0.312 129 V C 0.496 176.602 176.094 0.019 0.000 1.135 129 V CA 0.057 62.365 62.300 0.013 0.000 1.022 129 V CB 2.028 33.858 31.823 0.011 0.000 1.056 129 V HN 1.407 nan 8.190 nan 0.000 0.436 130 G N -0.910 107.901 108.800 0.018 0.000 3.042 130 G HA2 0.978 4.938 3.960 -0.000 0.000 0.278 130 G HA3 0.978 4.938 3.960 -0.000 0.000 0.278 130 G C -0.236 174.681 174.900 0.027 0.000 1.371 130 G CA -0.359 44.758 45.100 0.029 0.000 1.009 130 G HN 1.860 nan 8.290 nan 0.000 0.523 131 G N -1.494 107.337 108.800 0.052 0.000 2.393 131 G HA2 0.382 4.342 3.960 -0.000 0.000 0.264 131 G HA3 0.382 4.342 3.960 -0.000 0.000 0.264 131 G C -1.343 173.653 174.900 0.160 0.000 1.221 131 G CA -0.513 44.618 45.100 0.051 0.000 0.912 131 G HN 0.647 nan 8.290 nan 0.000 0.483 132 E N 0.818 121.139 120.200 0.201 0.000 1.932 132 E HA 0.245 4.595 4.350 -0.000 0.000 0.275 132 E C 0.254 176.974 176.600 0.200 0.000 1.159 132 E CA -0.453 56.161 56.400 0.358 0.000 0.905 132 E CB 0.294 30.210 29.700 0.361 0.000 1.059 132 E HN 0.423 nan 8.360 nan 0.000 0.400 133 L N 7.165 128.479 121.223 0.153 0.000 2.838 133 L HA -0.093 4.247 4.340 -0.000 0.000 0.287 133 L C 0.893 177.810 176.870 0.078 0.000 1.124 133 L CA -0.418 54.477 54.840 0.092 0.000 1.091 133 L CB 0.118 42.214 42.059 0.061 0.000 1.448 133 L HN 0.776 nan 8.230 nan 0.000 0.455 134 I N 3.538 124.165 120.570 0.095 0.000 2.361 134 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 134 I C 1.127 177.268 176.117 0.040 0.000 1.133 134 I CA 1.122 62.478 61.300 0.094 0.000 1.413 134 I CB -1.611 36.462 38.000 0.122 0.000 1.073 134 I HN 0.887 nan 8.210 nan 0.000 0.424 135 C N -0.311 119.003 119.300 0.023 0.000 2.935 135 C HA 0.410 4.870 4.460 -0.000 0.000 0.299 135 C C -1.131 173.863 174.990 0.006 0.000 1.294 135 C CA -1.183 57.833 59.018 -0.003 0.000 1.216 135 C CB 0.716 28.431 27.740 -0.041 0.000 1.330 135 C HN 0.543 nan 8.230 nan 0.000 0.437 136 E N 1.025 121.224 120.200 -0.003 0.000 2.343 136 E HA 0.899 5.249 4.350 -0.000 0.000 0.270 136 E C -1.216 175.382 176.600 -0.002 0.000 0.895 136 E CA -0.819 55.611 56.400 0.050 0.000 0.767 136 E CB 2.302 32.076 29.700 0.124 0.000 1.248 136 E HN 1.160 nan 8.360 nan 0.000 0.440 137 V N 1.728 121.674 119.914 0.053 0.000 3.178 137 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 137 V C -1.173 174.994 176.094 0.121 0.000 1.262 137 V CA -0.557 61.662 62.300 -0.135 0.000 1.030 137 V CB 1.727 33.291 31.823 -0.432 0.000 1.074 137 V HN 0.952 nan 8.190 nan 0.000 0.438 138 W N 0.000 121.182 121.300 -0.197 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.392 57.345 0.079 0.000 1.226 138 W CB 0.000 29.585 29.460 0.209 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535