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 1f4p_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSWEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.360 177.300 0.100 0.000 1.155 2 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 2 P CB 0.000 31.623 31.700 -0.127 0.000 0.726 3 K N 0.501 121.024 120.400 0.204 0.000 2.244 3 K HA 0.815 5.137 4.320 0.004 0.000 0.260 3 K C -0.314 176.576 176.600 0.483 0.000 0.951 3 K CA -0.333 56.139 56.287 0.309 0.000 0.826 3 K CB 2.548 35.133 32.500 0.143 0.000 1.108 3 K HN 0.835 nan 8.250 nan 0.000 0.433 4 A N 2.756 125.827 122.820 0.418 0.000 2.365 4 A HA 0.632 4.954 4.320 0.004 0.000 0.318 4 A C -1.581 175.988 177.584 -0.026 0.000 1.091 4 A CA -0.722 51.420 52.037 0.175 0.000 0.763 4 A CB 0.985 19.956 19.000 -0.050 0.000 1.248 4 A HN 0.593 nan 8.150 nan 0.000 0.442 5 L N 2.681 123.663 121.223 -0.400 0.000 2.322 5 L HA 0.750 5.092 4.340 0.004 0.000 0.281 5 L C -1.085 175.627 176.870 -0.263 0.000 1.014 5 L CA -0.286 54.155 54.840 -0.665 0.000 0.815 5 L CB 1.068 42.325 42.059 -1.336 0.000 1.247 5 L HN 0.590 nan 8.230 nan 0.000 0.421 6 I N 5.631 126.142 120.570 -0.097 0.000 2.436 6 I HA 0.499 4.671 4.170 0.004 0.000 0.289 6 I C -1.027 175.177 176.117 0.145 0.000 1.010 6 I CA -0.829 60.531 61.300 0.100 0.000 1.098 6 I CB 1.974 40.078 38.000 0.174 0.000 1.266 6 I HN 0.273 nan 8.210 nan 0.000 0.434 7 V N 7.043 127.066 119.914 0.182 0.000 2.531 7 V HA 0.458 4.580 4.120 0.004 0.000 0.301 7 V C -1.036 175.213 176.094 0.259 0.000 1.034 7 V CA -0.723 61.653 62.300 0.126 0.000 0.865 7 V CB 1.547 33.416 31.823 0.077 0.000 0.995 7 V HN 0.615 nan 8.190 nan 0.000 0.424 8 Y N 1.545 121.956 120.300 0.185 0.000 2.499 8 Y HA 0.934 5.486 4.550 0.003 0.000 0.347 8 Y C 0.127 176.148 175.900 0.200 0.000 0.987 8 Y CA -1.334 56.854 58.100 0.148 0.000 1.044 8 Y CB 2.139 40.687 38.460 0.147 0.000 1.245 8 Y HN 0.660 nan 8.280 nan 0.000 0.461 9 G N 1.141 110.127 108.800 0.309 0.000 2.502 9 G HA2 0.497 4.459 3.960 0.004 0.000 0.311 9 G HA3 0.497 4.459 3.960 0.004 0.000 0.311 9 G C -1.500 173.543 174.900 0.240 0.000 1.270 9 G CA -0.763 44.496 45.100 0.264 0.000 0.948 9 G HN 0.719 nan 8.290 nan 0.000 0.487 10 S N 1.096 116.961 115.700 0.274 0.000 2.546 10 S HA 0.611 5.083 4.470 0.004 0.000 0.272 10 S C 0.715 175.429 174.600 0.190 0.000 1.140 10 S CA -0.482 57.872 58.200 0.256 0.000 0.920 10 S CB 1.828 65.198 63.200 0.283 0.000 1.083 10 S HN 0.388 nan 8.310 nan 0.000 0.476 11 T N 1.816 116.486 114.554 0.194 0.000 3.042 11 T HA 0.060 4.412 4.350 0.004 0.000 0.245 11 T C 1.767 176.532 174.700 0.109 0.000 1.029 11 T CA 1.075 63.224 62.100 0.081 0.000 1.120 11 T CB -0.061 68.737 68.868 -0.116 0.000 0.917 11 T HN 0.772 nan 8.240 nan 0.000 0.467 12 T N -1.272 113.394 114.554 0.187 0.000 3.054 12 T HA 0.472 4.824 4.350 0.004 0.000 0.255 12 T C 1.671 176.439 174.700 0.113 0.000 1.035 12 T CA 0.851 63.038 62.100 0.145 0.000 0.941 12 T CB 0.288 69.260 68.868 0.174 0.000 1.026 12 T HN 0.477 nan 8.240 nan 0.000 0.533 13 G N 1.488 110.364 108.800 0.126 0.000 2.179 13 G HA2 -0.275 3.687 3.960 0.004 0.000 0.220 13 G HA3 -0.275 3.687 3.960 0.004 0.000 0.220 13 G C 0.905 175.866 174.900 0.102 0.000 0.990 13 G CA 0.209 45.372 45.100 0.104 0.000 0.646 13 G HN 0.451 nan 8.290 nan 0.000 0.517 14 N N 0.737 119.498 118.700 0.102 0.000 2.109 14 N HA -0.039 4.703 4.740 0.004 0.000 0.188 14 N C 2.245 177.827 175.510 0.121 0.000 1.034 14 N CA 1.960 55.066 53.050 0.094 0.000 0.846 14 N CB -0.717 37.804 38.487 0.056 0.000 1.010 14 N HN 0.410 nan 8.380 nan 0.000 0.425 15 T N 1.125 115.741 114.554 0.103 0.000 2.881 15 T HA -0.125 4.227 4.350 0.004 0.000 0.270 15 T C 1.710 176.436 174.700 0.044 0.000 1.068 15 T CA 0.988 63.161 62.100 0.122 0.000 1.131 15 T CB -0.011 68.910 68.868 0.090 0.000 0.871 15 T HN 0.415 nan 8.240 nan 0.000 0.479 16 E N 0.134 120.294 120.200 -0.066 0.000 2.047 16 E HA -0.185 4.167 4.350 0.004 0.000 0.191 16 E C 1.992 178.432 176.600 -0.266 0.000 0.987 16 E CA 0.880 57.020 56.400 -0.433 0.000 0.799 16 E CB -0.268 29.298 29.700 -0.223 0.000 0.752 16 E HN 0.629 nan 8.360 nan 0.000 0.449 17 Y N 1.491 121.704 120.300 -0.146 0.000 2.165 17 Y HA -0.232 4.321 4.550 0.003 0.000 0.286 17 Y C 2.308 178.140 175.900 -0.113 0.000 1.155 17 Y CA 2.364 60.402 58.100 -0.103 0.000 1.164 17 Y CB -0.582 37.846 38.460 -0.054 0.000 0.978 17 Y HN 0.022 nan 8.280 nan 0.000 0.513 18 T N 0.680 115.205 114.554 -0.048 0.000 2.746 18 T HA -0.181 4.171 4.350 0.004 0.000 0.267 18 T C 2.113 176.602 174.700 -0.351 0.000 1.039 18 T CA 1.408 63.406 62.100 -0.170 0.000 1.142 18 T CB -0.756 68.115 68.868 0.004 0.000 0.866 18 T HN 0.510 nan 8.240 nan 0.000 0.444 19 A N 1.661 124.343 122.820 -0.231 0.000 1.902 19 A HA -0.133 4.190 4.320 0.004 0.000 0.217 19 A C 2.198 179.633 177.584 -0.249 0.000 1.181 19 A CA 1.539 53.444 52.037 -0.221 0.000 0.623 19 A CB -0.506 18.443 19.000 -0.084 0.000 0.818 19 A HN 0.570 nan 8.150 nan 0.000 0.443 20 E N -0.774 119.243 120.200 -0.305 0.000 2.110 20 E HA -0.123 4.229 4.350 0.004 0.000 0.193 20 E C 2.029 178.459 176.600 -0.283 0.000 0.988 20 E CA 1.533 57.783 56.400 -0.250 0.000 0.804 20 E CB -0.312 29.241 29.700 -0.245 0.000 0.745 20 E HN 0.617 nan 8.360 nan 0.000 0.458 21 T N 1.389 115.685 114.554 -0.430 0.000 2.746 21 T HA -0.114 4.238 4.350 0.004 0.000 0.267 21 T C 2.000 176.568 174.700 -0.219 0.000 1.039 21 T CA 0.870 62.750 62.100 -0.366 0.000 1.142 21 T CB -0.154 68.419 68.868 -0.492 0.000 0.866 21 T HN 0.103 nan 8.240 nan 0.000 0.444 22 I N 1.370 121.794 120.570 -0.242 0.000 2.252 22 I HA -0.157 4.015 4.170 0.004 0.000 0.245 22 I C 2.942 178.983 176.117 -0.127 0.000 1.102 22 I CA 1.021 62.219 61.300 -0.169 0.000 1.385 22 I CB -0.495 37.351 38.000 -0.258 0.000 1.064 22 I HN 0.187 nan 8.210 nan 0.000 0.414 23 A N 0.812 123.558 122.820 -0.123 0.000 1.908 23 A HA -0.278 4.044 4.320 0.004 0.000 0.218 23 A C 2.438 179.994 177.584 -0.046 0.000 1.181 23 A CA 2.044 54.041 52.037 -0.066 0.000 0.627 23 A CB -0.697 18.282 19.000 -0.035 0.000 0.818 23 A HN 0.388 nan 8.150 nan 0.000 0.445 24 R N -0.661 119.802 120.500 -0.062 0.000 2.092 24 R HA -0.122 4.220 4.340 0.004 0.000 0.231 24 R C 1.893 178.182 176.300 -0.019 0.000 1.119 24 R CA 1.404 57.484 56.100 -0.033 0.000 0.970 24 R CB -0.165 30.105 30.300 -0.049 0.000 0.864 24 R HN 0.465 nan 8.270 nan 0.000 0.440 25 E N 0.935 121.116 120.200 -0.032 0.000 2.051 25 E HA -0.201 4.152 4.350 0.004 0.000 0.192 25 E C 2.104 178.703 176.600 -0.001 0.000 0.991 25 E CA 1.199 57.592 56.400 -0.012 0.000 0.799 25 E CB -0.268 29.423 29.700 -0.015 0.000 0.748 25 E HN 0.415 nan 8.360 nan 0.000 0.449 26 L N 0.419 121.621 121.223 -0.034 0.000 2.046 26 L HA -0.153 4.190 4.340 0.004 0.000 0.208 26 L C 2.577 179.516 176.870 0.115 0.000 1.077 26 L CA 1.181 56.008 54.840 -0.022 0.000 0.747 26 L CB -0.642 41.313 42.059 -0.174 0.000 0.896 26 L HN 0.064 nan 8.230 nan 0.000 0.432 27 A N -0.149 122.715 122.820 0.073 0.000 1.933 27 A HA -0.233 4.090 4.320 0.004 0.000 0.218 27 A C 1.887 179.516 177.584 0.075 0.000 1.175 27 A CA 1.976 54.067 52.037 0.091 0.000 0.628 27 A CB -0.510 18.525 19.000 0.058 0.000 0.814 27 A HN 0.338 nan 8.150 nan 0.000 0.444 28 D N -0.174 120.258 120.400 0.054 0.000 2.264 28 D HA 0.017 4.659 4.640 0.004 0.000 0.208 28 D C 1.984 178.313 176.300 0.049 0.000 0.966 28 D CA 1.237 55.262 54.000 0.042 0.000 0.864 28 D CB -0.188 40.632 40.800 0.032 0.000 0.933 28 D HN 0.449 nan 8.370 nan 0.000 0.499 29 A N -0.693 122.175 122.820 0.079 0.000 2.072 29 A HA 0.388 4.710 4.320 0.004 0.000 0.216 29 A C 1.822 179.436 177.584 0.051 0.000 1.156 29 A CA 1.411 53.497 52.037 0.081 0.000 0.701 29 A CB 0.165 19.244 19.000 0.130 0.000 0.816 29 A HN 0.277 nan 8.150 nan 0.000 0.458 30 G N -3.134 105.703 108.800 0.062 0.000 2.227 30 G HA2 -0.149 3.813 3.960 0.004 0.000 0.168 30 G HA3 -0.149 3.813 3.960 0.004 0.000 0.168 30 G C -0.047 174.815 174.900 -0.064 0.000 1.006 30 G CA -0.193 44.892 45.100 -0.025 0.000 0.684 30 G HN 0.301 nan 8.290 nan 0.000 0.489 31 Y N 1.621 121.920 120.300 -0.001 0.000 2.326 31 Y HA 0.469 5.021 4.550 0.004 0.000 0.333 31 Y C 1.033 176.950 175.900 0.028 0.000 1.240 31 Y CA 0.084 58.192 58.100 0.014 0.000 1.365 31 Y CB 0.617 39.084 38.460 0.013 0.000 1.289 31 Y HN 0.136 nan 8.280 nan 0.000 0.548 32 E N 1.998 122.313 120.200 0.191 0.000 2.130 32 E HA 0.347 4.699 4.350 0.004 0.000 0.284 32 E C -1.209 175.517 176.600 0.209 0.000 1.018 32 E CA -0.474 56.019 56.400 0.154 0.000 0.817 32 E CB 1.073 30.841 29.700 0.113 0.000 1.078 32 E HN 0.241 nan 8.360 nan 0.000 0.396 33 V N 3.045 123.057 119.914 0.163 0.000 2.513 33 V HA 0.231 4.353 4.120 0.004 0.000 0.299 33 V C -0.258 175.918 176.094 0.137 0.000 1.035 33 V CA -0.767 61.618 62.300 0.142 0.000 0.889 33 V CB 1.850 33.723 31.823 0.082 0.000 0.988 33 V HN 0.627 nan 8.190 nan 0.000 0.440 34 D N 2.528 123.011 120.400 0.137 0.000 2.471 34 D HA 0.408 5.051 4.640 0.004 0.000 0.245 34 D C -0.811 175.520 176.300 0.050 0.000 1.116 34 D CA -0.105 53.969 54.000 0.124 0.000 0.853 34 D CB 1.907 42.845 40.800 0.230 0.000 1.123 34 D HN 0.471 nan 8.370 nan 0.000 0.540 35 S N 3.639 119.393 115.700 0.090 0.000 2.456 35 S HA 0.588 5.060 4.470 0.004 0.000 0.316 35 S C -0.199 174.490 174.600 0.149 0.000 1.089 35 S CA -0.731 57.555 58.200 0.143 0.000 1.101 35 S CB 1.217 64.523 63.200 0.177 0.000 0.995 35 S HN 0.321 nan 8.310 nan 0.000 0.468 36 R N 1.637 122.189 120.500 0.086 0.000 2.575 36 R HA 0.334 4.676 4.340 0.004 0.000 0.293 36 R C -1.369 174.672 176.300 -0.431 0.000 0.983 36 R CA -0.919 55.143 56.100 -0.064 0.000 0.887 36 R CB 1.508 31.773 30.300 -0.059 0.000 1.184 36 R HN 0.487 nan 8.270 nan 0.000 0.445 37 D N 1.874 121.971 120.400 -0.504 0.000 2.390 37 D HA 0.072 4.714 4.640 0.004 0.000 0.249 37 D C 0.964 177.032 176.300 -0.387 0.000 1.144 37 D CA 0.158 53.695 54.000 -0.772 0.000 0.880 37 D CB 1.671 42.273 40.800 -0.331 0.000 1.182 37 D HN 0.656 nan 8.370 nan 0.000 0.451 38 A N 4.137 126.757 122.820 -0.333 0.000 2.032 38 A HA -0.163 4.159 4.320 0.004 0.000 0.221 38 A C 2.082 179.585 177.584 -0.136 0.000 1.165 38 A CA 2.017 53.945 52.037 -0.181 0.000 0.645 38 A CB -0.489 18.458 19.000 -0.089 0.000 0.807 38 A HN 0.679 nan 8.150 nan 0.000 0.453 39 A N -0.824 121.931 122.820 -0.109 0.000 2.070 39 A HA 0.001 4.323 4.320 0.004 0.000 0.220 39 A C 2.097 179.639 177.584 -0.070 0.000 1.159 39 A CA 1.787 53.782 52.037 -0.071 0.000 0.656 39 A CB -0.427 18.545 19.000 -0.046 0.000 0.800 39 A HN 0.449 nan 8.150 nan 0.000 0.453 40 S N -1.103 114.548 115.700 -0.082 0.000 2.577 40 S HA 0.302 4.774 4.470 0.004 0.000 0.219 40 S C 0.495 175.060 174.600 -0.058 0.000 0.962 40 S CA 0.268 58.433 58.200 -0.058 0.000 0.921 40 S CB -0.219 62.952 63.200 -0.047 0.000 0.789 40 S HN 0.625 nan 8.310 nan 0.000 0.497 41 V N -0.759 119.108 119.914 -0.079 0.000 3.096 41 V HA 0.646 4.769 4.120 0.004 0.000 0.319 41 V C -0.810 175.237 176.094 -0.079 0.000 1.103 41 V CA -1.075 61.182 62.300 -0.070 0.000 1.016 41 V CB 1.720 33.493 31.823 -0.083 0.000 1.090 41 V HN 0.108 nan 8.190 nan 0.000 0.449 42 E N 0.865 121.023 120.200 -0.070 0.000 2.195 42 E HA 0.646 4.998 4.350 0.004 0.000 0.271 42 E C 0.709 177.244 176.600 -0.109 0.000 0.923 42 E CA -0.377 55.975 56.400 -0.081 0.000 0.790 42 E CB 2.218 31.883 29.700 -0.057 0.000 1.155 42 E HN 0.889 nan 8.360 nan 0.000 0.402 43 A N 2.982 125.720 122.820 -0.136 0.000 1.902 43 A HA -0.017 4.305 4.320 0.004 0.000 0.217 43 A C 1.420 178.889 177.584 -0.192 0.000 1.181 43 A CA 1.186 53.109 52.037 -0.190 0.000 0.623 43 A CB -0.765 18.122 19.000 -0.189 0.000 0.818 43 A HN 0.634 nan 8.150 nan 0.000 0.443 44 G N -1.176 107.544 108.800 -0.134 0.000 2.255 44 G HA2 0.443 4.405 3.960 0.004 0.000 0.267 44 G HA3 0.443 4.405 3.960 0.004 0.000 0.267 44 G C 1.156 175.996 174.900 -0.100 0.000 1.177 44 G CA 0.250 45.282 45.100 -0.114 0.000 1.027 44 G HN 1.612 nan 8.290 nan 0.000 0.437 45 G N 1.891 110.621 108.800 -0.117 0.000 2.187 45 G HA2 -0.290 3.672 3.960 0.004 0.000 0.261 45 G HA3 -0.290 3.672 3.960 0.004 0.000 0.261 45 G C 1.201 176.080 174.900 -0.035 0.000 1.000 45 G CA 0.689 45.747 45.100 -0.069 0.000 0.718 45 G HN 1.112 nan 8.290 nan 0.000 0.519 46 L N -0.660 120.489 121.223 -0.123 0.000 2.089 46 L HA 0.032 4.375 4.340 0.004 0.000 0.213 46 L C 2.306 179.345 176.870 0.282 0.000 1.079 46 L CA 2.421 57.258 54.840 -0.005 0.000 0.758 46 L CB -0.504 41.476 42.059 -0.132 0.000 0.891 46 L HN 0.263 nan 8.230 nan 0.000 0.433 47 F N -0.577 119.446 119.950 0.123 0.000 2.797 47 F HA 0.188 4.717 4.527 0.003 0.000 0.302 47 F C 1.214 177.186 175.800 0.287 0.000 1.130 47 F CA -0.942 57.186 58.000 0.214 0.000 1.387 47 F CB -1.129 37.944 39.000 0.121 0.000 1.107 47 F HN 0.002 nan 8.300 nan 0.000 0.577 48 E N 0.562 120.956 120.200 0.323 0.000 2.465 48 E HA 0.216 4.568 4.350 0.004 0.000 0.260 48 E C 1.496 178.132 176.600 0.059 0.000 0.980 48 E CA 0.979 57.477 56.400 0.163 0.000 0.927 48 E CB 0.416 30.161 29.700 0.075 0.000 0.934 48 E HN 0.452 nan 8.360 nan 0.000 0.459 49 G N 3.150 111.934 108.800 -0.027 0.000 2.199 49 G HA2 -0.295 3.667 3.960 0.004 0.000 0.254 49 G HA3 -0.295 3.667 3.960 0.004 0.000 0.254 49 G C 0.052 174.759 174.900 -0.322 0.000 0.982 49 G CA -0.072 44.899 45.100 -0.214 0.000 0.632 49 G HN 0.407 nan 8.290 nan 0.000 0.529 50 F N 1.200 121.195 119.950 0.075 0.000 2.421 50 F HA 0.457 4.986 4.527 0.004 0.000 0.337 50 F C 1.242 177.071 175.800 0.048 0.000 1.105 50 F CA -0.638 57.399 58.000 0.061 0.000 1.049 50 F CB 1.277 40.309 39.000 0.053 0.000 1.139 50 F HN -0.075 nan 8.300 nan 0.000 0.479 51 D N 1.739 122.287 120.400 0.247 0.000 2.249 51 D HA 0.012 4.655 4.640 0.004 0.000 0.205 51 D C -0.076 176.306 176.300 0.136 0.000 0.962 51 D CA 1.106 55.207 54.000 0.168 0.000 0.860 51 D CB 0.632 41.534 40.800 0.170 0.000 0.955 51 D HN 0.146 nan 8.370 nan 0.000 0.505 52 L N 0.616 121.918 121.223 0.132 0.000 2.493 52 L HA 0.339 4.681 4.340 0.004 0.000 0.265 52 L C -1.602 175.217 176.870 -0.086 0.000 0.954 52 L CA -0.699 54.141 54.840 -0.000 0.000 0.844 52 L CB 2.482 44.504 42.059 -0.062 0.000 1.302 52 L HN -0.360 nan 8.230 nan 0.000 0.405 53 V N 5.816 125.622 119.914 -0.180 0.000 2.531 53 V HA 0.554 4.676 4.120 0.004 0.000 0.301 53 V C -0.522 175.467 176.094 -0.176 0.000 1.034 53 V CA -0.507 61.600 62.300 -0.321 0.000 0.865 53 V CB 1.827 33.211 31.823 -0.732 0.000 0.995 53 V HN 0.626 nan 8.190 nan 0.000 0.424 54 L N 5.921 127.108 121.223 -0.060 0.000 2.333 54 L HA 0.635 4.977 4.340 0.004 0.000 0.280 54 L C -0.900 176.115 176.870 0.242 0.000 1.004 54 L CA -0.429 54.522 54.840 0.184 0.000 0.820 54 L CB 1.747 43.982 42.059 0.292 0.000 1.247 54 L HN 0.406 nan 8.230 nan 0.000 0.416 55 L N 2.841 124.173 121.223 0.182 0.000 2.341 55 L HA 0.778 5.120 4.340 0.004 0.000 0.278 55 L C 0.241 176.808 176.870 -0.505 0.000 1.005 55 L CA -0.488 54.386 54.840 0.057 0.000 0.818 55 L CB 1.966 44.151 42.059 0.210 0.000 1.259 55 L HN 0.657 nan 8.230 nan 0.000 0.418 56 G N 1.229 109.545 108.800 -0.807 0.000 2.542 56 G HA2 0.619 4.581 3.960 0.004 0.000 0.311 56 G HA3 0.619 4.581 3.960 0.004 0.000 0.311 56 G C -1.802 172.615 174.900 -0.805 0.000 1.298 56 G CA -0.388 43.788 45.100 -1.539 0.000 0.973 56 G HN 0.658 nan 8.290 nan 0.000 0.487 57 C N 1.529 120.384 119.300 -0.742 0.000 3.090 57 C HA 0.772 5.234 4.460 0.004 0.000 0.347 57 C C 0.372 175.146 174.990 -0.359 0.000 1.147 57 C CA -0.431 58.248 59.018 -0.566 0.000 1.305 57 C CB 0.878 28.027 27.740 -0.984 0.000 1.692 57 C HN 1.120 nan 8.230 nan 0.000 0.506 58 S N 3.294 118.894 115.700 -0.166 0.000 2.669 58 S HA 0.755 5.228 4.470 0.004 0.000 0.270 58 S C -0.270 174.139 174.600 -0.319 0.000 1.225 58 S CA -0.343 57.726 58.200 -0.219 0.000 0.991 58 S CB 1.200 64.362 63.200 -0.064 0.000 0.987 58 S HN 0.868 nan 8.310 nan 0.000 0.552 59 T N 1.417 115.576 114.554 -0.659 0.000 2.823 59 T HA 0.567 4.919 4.350 0.004 0.000 0.279 59 T C -1.043 172.977 174.700 -1.133 0.000 0.998 59 T CA -0.338 61.377 62.100 -0.641 0.000 0.994 59 T CB 0.394 68.959 68.868 -0.505 0.000 0.960 59 T HN 0.758 nan 8.240 nan 0.000 0.448 60 W N 0.410 121.523 121.300 -0.312 0.000 3.505 60 W HA 0.705 5.367 4.660 0.002 0.000 0.338 60 W C 0.396 176.720 176.519 -0.325 0.000 1.159 60 W CA -0.513 56.635 57.345 -0.328 0.000 0.981 60 W CB 0.746 30.084 29.460 -0.204 0.000 1.575 60 W HN 1.072 nan 8.180 nan 0.000 0.608 61 G N 1.115 109.946 108.800 0.052 0.000 3.055 61 G HA2 -0.131 3.831 3.960 0.004 0.000 0.685 61 G HA3 -0.131 3.831 3.960 0.004 0.000 0.685 61 G C -0.465 174.446 174.900 0.020 0.000 1.212 61 G CA -0.213 44.891 45.100 0.006 0.000 0.822 61 G HN 0.575 nan 8.290 nan 0.000 0.610 62 D N 0.687 121.146 120.400 0.099 0.000 2.084 62 D HA -0.049 4.593 4.640 0.004 0.000 0.194 62 D C 1.409 177.857 176.300 0.246 0.000 0.990 62 D CA 2.360 56.467 54.000 0.179 0.000 0.826 62 D CB 0.259 41.139 40.800 0.133 0.000 0.971 62 D HN 0.723 nan 8.370 nan 0.000 0.453 63 D N -1.039 119.471 120.400 0.183 0.000 3.007 63 D HA 0.140 4.782 4.640 0.004 0.000 0.363 63 D C -0.938 175.461 176.300 0.165 0.000 1.474 63 D CA -0.407 53.719 54.000 0.210 0.000 0.767 63 D CB -0.337 40.562 40.800 0.166 0.000 1.227 63 D HN 0.117 nan 8.370 nan 0.000 0.471 64 S N -1.136 114.641 115.700 0.128 0.000 2.625 64 S HA 0.636 5.108 4.470 0.004 0.000 0.271 64 S C -0.747 173.851 174.600 -0.004 0.000 1.161 64 S CA -1.011 57.220 58.200 0.053 0.000 0.820 64 S CB 0.976 64.184 63.200 0.012 0.000 1.137 64 S HN 0.120 nan 8.310 nan 0.000 0.470 65 I N 1.543 122.049 120.570 -0.107 0.000 2.337 65 I HA 0.375 4.547 4.170 0.004 0.000 0.291 65 I C 0.073 176.109 176.117 -0.136 0.000 1.046 65 I CA 0.070 61.275 61.300 -0.159 0.000 1.324 65 I CB 0.708 38.548 38.000 -0.266 0.000 1.409 65 I HN 0.618 nan 8.210 nan 0.000 0.494 66 E N 6.558 126.694 120.200 -0.108 0.000 2.266 66 E HA 0.525 4.877 4.350 0.004 0.000 0.268 66 E C -0.968 175.604 176.600 -0.046 0.000 0.879 66 E CA -0.868 55.492 56.400 -0.067 0.000 0.762 66 E CB 2.819 32.520 29.700 0.000 0.000 1.199 66 E HN 0.444 nan 8.360 nan 0.000 0.422 67 L N 1.716 122.886 121.223 -0.087 0.000 2.439 67 L HA 0.154 4.496 4.340 0.004 0.000 0.261 67 L C 0.813 177.747 176.870 0.106 0.000 1.153 67 L CA -0.561 54.245 54.840 -0.056 0.000 0.808 67 L CB 0.508 42.482 42.059 -0.141 0.000 1.126 67 L HN 0.423 nan 8.230 nan 0.000 0.460 68 Q N 1.302 121.214 119.800 0.187 0.000 2.315 68 Q HA -0.104 4.238 4.340 0.004 0.000 0.289 68 Q C 0.242 176.270 176.000 0.047 0.000 1.044 68 Q CA 0.115 56.005 55.803 0.146 0.000 0.920 68 Q CB 1.015 29.884 28.738 0.219 0.000 1.214 68 Q HN 0.532 nan 8.270 nan 0.000 0.392 69 D N 2.912 123.264 120.400 -0.080 0.000 2.133 69 D HA -0.190 4.453 4.640 0.004 0.000 0.195 69 D C 0.723 177.024 176.300 0.002 0.000 0.997 69 D CA 1.426 55.392 54.000 -0.056 0.000 0.840 69 D CB 0.272 41.001 40.800 -0.119 0.000 0.947 69 D HN 0.577 nan 8.370 nan 0.000 0.452 70 D N -0.961 119.452 120.400 0.021 0.000 2.269 70 D HA -0.085 4.557 4.640 0.004 0.000 0.208 70 D C 1.696 178.022 176.300 0.044 0.000 0.963 70 D CA 0.162 54.173 54.000 0.018 0.000 0.864 70 D CB -0.187 40.620 40.800 0.013 0.000 0.936 70 D HN 0.238 nan 8.370 nan 0.000 0.505 71 F N 0.965 120.901 119.950 -0.024 0.000 2.416 71 F HA 0.103 4.632 4.527 0.003 0.000 0.296 71 F C 2.106 177.928 175.800 0.037 0.000 1.099 71 F CA 0.165 58.165 58.000 -0.000 0.000 1.427 71 F CB 0.106 39.102 39.000 -0.006 0.000 1.079 71 F HN -0.190 nan 8.300 nan 0.000 0.536 72 I N 1.150 121.825 120.570 0.175 0.000 2.113 72 I HA -0.291 3.881 4.170 0.004 0.000 0.242 72 I C -0.628 175.550 176.117 0.102 0.000 1.064 72 I CA 1.548 62.935 61.300 0.145 0.000 1.320 72 I CB -1.781 36.265 38.000 0.076 0.000 1.028 72 I HN 0.070 nan 8.210 nan 0.000 0.406 73 P HA -0.173 nan 4.420 nan 0.000 0.218 73 P C 1.775 179.028 177.300 -0.078 0.000 1.148 73 P CA 1.139 64.221 63.100 -0.029 0.000 0.822 73 P CB -0.005 31.663 31.700 -0.053 0.000 0.784 74 L N -1.334 119.785 121.223 -0.172 0.000 2.056 74 L HA -0.059 4.283 4.340 0.004 0.000 0.207 74 L C 2.244 179.024 176.870 -0.151 0.000 1.078 74 L CA 1.654 56.330 54.840 -0.273 0.000 0.749 74 L CB -1.517 40.174 42.059 -0.612 0.000 0.901 74 L HN -0.142 nan 8.230 nan 0.000 0.433 75 F N 0.423 120.280 119.950 -0.155 0.000 2.134 75 F HA -0.224 4.306 4.527 0.004 0.000 0.299 75 F C 2.046 177.839 175.800 -0.011 0.000 1.097 75 F CA 1.868 59.880 58.000 0.020 0.000 1.264 75 F CB -0.246 38.849 39.000 0.159 0.000 1.001 75 F HN 0.186 nan 8.300 nan 0.000 0.479 76 D N -0.505 119.942 120.400 0.080 0.000 2.264 76 D HA -0.087 4.556 4.640 0.004 0.000 0.208 76 D C 1.577 177.799 176.300 -0.129 0.000 0.966 76 D CA 1.147 55.135 54.000 -0.020 0.000 0.864 76 D CB -0.071 40.759 40.800 0.050 0.000 0.933 76 D HN 0.184 nan 8.370 nan 0.000 0.499 77 S N 0.051 115.666 115.700 -0.142 0.000 2.651 77 S HA 0.117 4.590 4.470 0.004 0.000 0.246 77 S C 1.323 175.804 174.600 -0.198 0.000 1.039 77 S CA -0.400 57.707 58.200 -0.154 0.000 1.013 77 S CB 0.562 63.685 63.200 -0.129 0.000 0.861 77 S HN 0.030 nan 8.310 nan 0.000 0.485 78 L N 3.191 124.271 121.223 -0.239 0.000 2.127 78 L HA -0.087 4.255 4.340 0.004 0.000 0.211 78 L C 2.633 179.384 176.870 -0.199 0.000 1.089 78 L CA 1.702 56.404 54.840 -0.230 0.000 0.757 78 L CB -0.546 41.378 42.059 -0.225 0.000 0.899 78 L HN 0.454 nan 8.230 nan 0.000 0.434 79 E N -0.534 119.563 120.200 -0.171 0.000 2.401 79 E HA -0.233 4.120 4.350 0.004 0.000 0.199 79 E C 1.049 177.575 176.600 -0.123 0.000 1.023 79 E CA 1.177 57.502 56.400 -0.124 0.000 0.859 79 E CB -0.331 29.306 29.700 -0.104 0.000 0.780 79 E HN 0.635 nan 8.360 nan 0.000 0.523 80 E N 0.658 120.765 120.200 -0.156 0.000 2.476 80 E HA 0.023 4.375 4.350 0.004 0.000 0.196 80 E C 1.228 177.704 176.600 -0.206 0.000 1.029 80 E CA 0.628 56.939 56.400 -0.149 0.000 0.896 80 E CB 0.438 30.060 29.700 -0.130 0.000 1.012 80 E HN 0.435 nan 8.360 nan 0.000 0.475 81 T N -2.679 111.681 114.554 -0.323 0.000 3.067 81 T HA 0.139 4.491 4.350 0.004 0.000 0.261 81 T C 1.543 175.998 174.700 -0.410 0.000 1.110 81 T CA 0.456 62.209 62.100 -0.578 0.000 1.113 81 T CB 0.366 68.486 68.868 -1.248 0.000 0.917 81 T HN 0.187 nan 8.240 nan 0.000 0.499 82 G N 0.715 109.416 108.800 -0.164 0.000 2.215 82 G HA2 0.013 3.976 3.960 0.004 0.000 0.198 82 G HA3 0.013 3.976 3.960 0.004 0.000 0.198 82 G C 0.729 175.746 174.900 0.195 0.000 1.047 82 G CA -0.075 45.042 45.100 0.029 0.000 0.747 82 G HN 0.924 nan 8.290 nan 0.000 0.495 83 A N -0.738 122.189 122.820 0.178 0.000 2.072 83 A HA 0.304 4.626 4.320 0.004 0.000 0.216 83 A C 1.488 179.169 177.584 0.161 0.000 1.156 83 A CA 1.567 53.781 52.037 0.294 0.000 0.701 83 A CB -0.001 19.178 19.000 0.298 0.000 0.816 83 A HN 0.727 nan 8.150 nan 0.000 0.458 84 Q N 0.326 120.184 119.800 0.097 0.000 2.274 84 Q HA 0.247 4.589 4.340 0.004 0.000 0.280 84 Q C 0.979 177.021 176.000 0.070 0.000 1.047 84 Q CA 1.075 56.918 55.803 0.066 0.000 0.907 84 Q CB 0.151 28.913 28.738 0.041 0.000 1.171 84 Q HN 1.018 nan 8.270 nan 0.000 0.381 85 G N 4.054 112.889 108.800 0.058 0.000 2.166 85 G HA2 -0.335 3.627 3.960 0.004 0.000 0.260 85 G HA3 -0.335 3.627 3.960 0.004 0.000 0.260 85 G C 0.181 175.116 174.900 0.057 0.000 0.986 85 G CA 0.762 45.892 45.100 0.050 0.000 0.683 85 G HN 0.639 nan 8.290 nan 0.000 0.527 86 R N 0.719 121.264 120.500 0.075 0.000 2.410 86 R HA 0.574 4.916 4.340 0.004 0.000 0.288 86 R C 0.427 176.747 176.300 0.033 0.000 1.051 86 R CA -0.433 55.709 56.100 0.070 0.000 1.021 86 R CB 0.449 30.818 30.300 0.114 0.000 1.032 86 R HN 0.200 nan 8.270 nan 0.000 0.481 87 K N 2.897 123.306 120.400 0.015 0.000 2.312 87 K HA 0.319 4.641 4.320 0.004 0.000 0.287 87 K C -0.924 175.650 176.600 -0.044 0.000 1.062 87 K CA -0.418 55.865 56.287 -0.006 0.000 0.934 87 K CB 1.217 33.716 32.500 -0.002 0.000 1.027 87 K HN 0.264 nan 8.250 nan 0.000 0.478 88 V N 1.147 121.040 119.914 -0.034 0.000 3.078 88 V HA 0.790 4.913 4.120 0.004 0.000 0.311 88 V C -0.923 175.181 176.094 0.016 0.000 1.138 88 V CA -1.007 61.266 62.300 -0.044 0.000 1.007 88 V CB 2.026 33.827 31.823 -0.038 0.000 1.045 88 V HN 0.896 nan 8.190 nan 0.000 0.432 89 A N 0.964 123.830 122.820 0.076 0.000 2.606 89 A HA 0.845 5.167 4.320 0.004 0.000 0.293 89 A C -1.163 176.629 177.584 0.346 0.000 1.082 89 A CA -0.423 51.742 52.037 0.212 0.000 0.685 89 A CB 1.672 20.780 19.000 0.181 0.000 1.284 89 A HN 0.860 nan 8.150 nan 0.000 0.408 90 C N 0.329 119.854 119.300 0.375 0.000 2.667 90 C HA 0.983 5.445 4.460 0.004 0.000 0.323 90 C C -0.684 174.412 174.990 0.177 0.000 1.214 90 C CA -0.618 58.522 59.018 0.204 0.000 1.721 90 C CB 0.529 28.296 27.740 0.045 0.000 2.275 90 C HN 0.929 nan 8.230 nan 0.000 0.491 91 F N -0.447 119.390 119.950 -0.188 0.000 2.686 91 F HA 0.924 5.453 4.527 0.004 0.000 0.311 91 F C -0.221 175.396 175.800 -0.304 0.000 1.128 91 F CA -0.463 57.296 58.000 -0.402 0.000 0.946 91 F CB 1.370 40.021 39.000 -0.582 0.000 1.336 91 F HN 0.900 nan 8.300 nan 0.000 0.457 92 G N -0.242 108.446 108.800 -0.187 0.000 2.632 92 G HA2 0.513 4.476 3.960 0.004 0.000 0.292 92 G HA3 0.513 4.476 3.960 0.004 0.000 0.292 92 G C -2.310 172.469 174.900 -0.201 0.000 1.465 92 G CA -0.873 44.067 45.100 -0.267 0.000 0.824 92 G HN 0.957 nan 8.290 nan 0.000 0.509 93 C N -0.222 118.969 119.300 -0.182 0.000 2.397 93 C HA 1.074 5.536 4.460 0.004 0.000 0.343 93 C C 1.010 175.845 174.990 -0.258 0.000 1.188 93 C CA 0.636 59.561 59.018 -0.155 0.000 1.992 93 C CB 0.961 28.665 27.740 -0.060 0.000 2.358 93 C HN 1.350 nan 8.230 nan 0.000 0.518 94 G N 0.704 109.395 108.800 -0.182 0.000 2.664 94 G HA2 0.605 4.567 3.960 0.004 0.000 0.303 94 G HA3 0.605 4.567 3.960 0.004 0.000 0.303 94 G C -2.383 172.593 174.900 0.126 0.000 1.243 94 G CA -0.009 44.985 45.100 -0.177 0.000 0.826 94 G HN 0.574 nan 8.290 nan 0.000 0.498 95 D N -0.915 119.662 120.400 0.295 0.000 2.891 95 D HA 0.350 4.992 4.640 0.004 0.000 0.224 95 D C 1.025 177.538 176.300 0.355 0.000 1.321 95 D CA 0.112 54.291 54.000 0.298 0.000 0.929 95 D CB 1.731 42.687 40.800 0.260 0.000 1.551 95 D HN 0.415 nan 8.370 nan 0.000 0.574 96 S N 1.501 117.200 115.700 -0.001 0.000 2.603 96 S HA -0.047 4.426 4.470 0.004 0.000 0.229 96 S C 1.335 175.880 174.600 -0.092 0.000 0.972 96 S CA 0.300 58.349 58.200 -0.253 0.000 0.935 96 S CB -0.102 62.722 63.200 -0.626 0.000 0.769 96 S HN 0.276 nan 8.310 nan 0.000 0.536 97 S N 0.516 116.202 115.700 -0.024 0.000 2.447 97 S HA 0.057 4.529 4.470 0.004 0.000 0.233 97 S C 0.000 174.450 174.600 -0.251 0.000 1.006 97 S CA 0.270 58.374 58.200 -0.160 0.000 0.957 97 S CB -0.251 62.821 63.200 -0.214 0.000 0.773 97 S HN 0.748 nan 8.310 nan 0.000 0.507 98 W N 2.127 123.405 121.300 -0.036 0.000 2.315 98 W HA 0.418 5.079 4.660 0.003 0.000 0.316 98 W C 1.320 177.806 176.519 -0.055 0.000 1.211 98 W CA -0.917 56.407 57.345 -0.034 0.000 1.201 98 W CB 0.527 29.993 29.460 0.011 0.000 1.184 98 W HN 0.058 nan 8.180 nan 0.000 0.544 99 E N 2.042 122.255 120.200 0.021 0.000 2.085 99 E HA -0.200 4.153 4.350 0.004 0.000 0.194 99 E C 0.052 176.616 176.600 -0.059 0.000 0.994 99 E CA 1.538 57.853 56.400 -0.141 0.000 0.801 99 E CB -0.377 29.069 29.700 -0.424 0.000 0.743 99 E HN 0.553 nan 8.360 nan 0.000 0.453 100 Y N 0.582 121.002 120.300 0.201 0.000 2.736 100 Y HA 0.148 4.699 4.550 0.002 0.000 0.339 100 Y C -0.293 175.679 175.900 0.121 0.000 1.301 100 Y CA -1.301 56.872 58.100 0.121 0.000 1.676 100 Y CB -0.332 38.163 38.460 0.060 0.000 1.725 100 Y HN -0.039 nan 8.280 nan 0.000 0.466 101 F N 1.284 121.305 119.950 0.118 0.000 2.541 101 F HA 0.134 4.663 4.527 0.003 0.000 0.378 101 F C 0.786 176.578 175.800 -0.013 0.000 1.068 101 F CA -0.696 57.329 58.000 0.043 0.000 1.199 101 F CB -0.069 38.947 39.000 0.027 0.000 1.091 101 F HN 0.584 nan 8.300 nan 0.000 0.555 102 C N 4.622 123.558 119.300 -0.607 0.000 4.268 102 C HA -0.206 4.256 4.460 0.004 0.000 0.299 102 C C 2.109 176.893 174.990 -0.343 0.000 1.429 102 C CA 0.621 59.272 59.018 -0.612 0.000 2.018 102 C CB -2.542 24.678 27.740 -0.866 0.000 1.277 102 C HN 1.180 nan 8.230 nan 0.000 0.767 103 G N -0.026 108.646 108.800 -0.213 0.000 2.462 103 G HA2 0.044 4.006 3.960 0.004 0.000 0.220 103 G HA3 0.044 4.006 3.960 0.004 0.000 0.220 103 G C 1.590 176.364 174.900 -0.210 0.000 1.121 103 G CA 1.041 46.051 45.100 -0.150 0.000 0.758 103 G HN 1.097 nan 8.290 nan 0.000 0.559 104 A N 0.244 122.901 122.820 -0.271 0.000 1.940 104 A HA 0.035 4.357 4.320 0.004 0.000 0.219 104 A C 2.595 180.019 177.584 -0.267 0.000 1.176 104 A CA 1.797 53.654 52.037 -0.300 0.000 0.631 104 A CB -0.560 18.231 19.000 -0.348 0.000 0.814 104 A HN 0.266 nan 8.150 nan 0.000 0.446 105 V N 0.785 120.541 119.914 -0.262 0.000 2.343 105 V HA -0.268 3.854 4.120 0.004 0.000 0.247 105 V C 2.145 178.172 176.094 -0.111 0.000 1.051 105 V CA 2.271 64.447 62.300 -0.206 0.000 1.036 105 V CB -0.794 30.899 31.823 -0.217 0.000 0.654 105 V HN 0.548 nan 8.190 nan 0.000 0.451 106 D N 0.488 120.827 120.400 -0.102 0.000 2.117 106 D HA -0.140 4.502 4.640 0.004 0.000 0.197 106 D C 2.246 178.535 176.300 -0.018 0.000 0.987 106 D CA 1.656 55.630 54.000 -0.044 0.000 0.829 106 D CB -0.165 40.611 40.800 -0.040 0.000 0.961 106 D HN 0.471 nan 8.370 nan 0.000 0.460 107 A N 0.957 123.741 122.820 -0.060 0.000 1.902 107 A HA -0.133 4.189 4.320 0.004 0.000 0.217 107 A C 2.356 180.049 177.584 0.181 0.000 1.181 107 A CA 0.877 52.912 52.037 -0.004 0.000 0.623 107 A CB -0.638 18.244 19.000 -0.196 0.000 0.818 107 A HN 0.167 nan 8.150 nan 0.000 0.443 108 I N -0.646 119.997 120.570 0.122 0.000 2.286 108 I HA -0.214 3.958 4.170 0.004 0.000 0.245 108 I C 2.462 178.689 176.117 0.182 0.000 1.104 108 I CA 1.328 62.786 61.300 0.263 0.000 1.397 108 I CB -0.424 37.658 38.000 0.136 0.000 1.072 108 I HN 0.395 nan 8.210 nan 0.000 0.417 109 E N 0.628 120.888 120.200 0.099 0.000 2.085 109 E HA -0.300 4.053 4.350 0.004 0.000 0.194 109 E C 2.096 178.750 176.600 0.091 0.000 0.994 109 E CA 1.464 57.917 56.400 0.088 0.000 0.801 109 E CB -0.147 29.591 29.700 0.063 0.000 0.743 109 E HN 0.475 nan 8.360 nan 0.000 0.453 110 E N 1.276 121.532 120.200 0.092 0.000 2.077 110 E HA -0.253 4.099 4.350 0.004 0.000 0.193 110 E C 2.067 178.717 176.600 0.082 0.000 0.989 110 E CA 1.165 57.613 56.400 0.080 0.000 0.800 110 E CB 0.059 29.805 29.700 0.076 0.000 0.746 110 E HN 0.023 nan 8.360 nan 0.000 0.452 111 K N 0.370 120.839 120.400 0.115 0.000 2.057 111 K HA -0.112 4.210 4.320 0.004 0.000 0.206 111 K C 2.339 178.960 176.600 0.035 0.000 1.050 111 K CA 0.998 57.313 56.287 0.047 0.000 0.935 111 K CB -0.089 32.395 32.500 -0.027 0.000 0.715 111 K HN 0.142 nan 8.250 nan 0.000 0.439 112 L N 0.981 122.252 121.223 0.079 0.000 2.042 112 L HA -0.243 4.099 4.340 0.004 0.000 0.210 112 L C 2.420 179.329 176.870 0.064 0.000 1.076 112 L CA 1.590 56.481 54.840 0.085 0.000 0.749 112 L CB -0.357 41.770 42.059 0.113 0.000 0.893 112 L HN 0.180 nan 8.230 nan 0.000 0.432 113 K N -0.282 120.153 120.400 0.059 0.000 2.057 113 K HA -0.151 4.171 4.320 0.004 0.000 0.207 113 K C 1.912 178.533 176.600 0.035 0.000 1.049 113 K CA 1.400 57.715 56.287 0.047 0.000 0.931 113 K CB -0.243 32.284 32.500 0.045 0.000 0.714 113 K HN 0.303 nan 8.250 nan 0.000 0.440 114 N N 1.154 119.871 118.700 0.029 0.000 2.166 114 N HA -0.136 4.606 4.740 0.004 0.000 0.186 114 N C 1.626 177.143 175.510 0.011 0.000 1.019 114 N CA 1.055 54.115 53.050 0.016 0.000 0.856 114 N CB -0.191 38.300 38.487 0.006 0.000 0.993 114 N HN 0.168 nan 8.380 nan 0.000 0.426 115 L N -0.475 120.756 121.223 0.014 0.000 2.610 115 L HA 0.111 4.453 4.340 0.004 0.000 0.232 115 L C 1.162 178.050 176.870 0.029 0.000 1.149 115 L CA 0.384 55.233 54.840 0.014 0.000 0.872 115 L CB -0.380 41.687 42.059 0.013 0.000 0.992 115 L HN 0.250 nan 8.230 nan 0.000 0.447 116 G N -0.158 108.662 108.800 0.034 0.000 2.132 116 G HA2 -0.238 3.724 3.960 0.004 0.000 0.234 116 G HA3 -0.238 3.724 3.960 0.004 0.000 0.234 116 G C 0.365 175.293 174.900 0.047 0.000 0.989 116 G CA -0.010 45.111 45.100 0.036 0.000 0.676 116 G HN 0.494 nan 8.290 nan 0.000 0.522 117 A N -0.290 122.565 122.820 0.059 0.000 2.346 117 A HA 0.663 4.985 4.320 0.004 0.000 0.252 117 A C 0.483 178.096 177.584 0.048 0.000 1.089 117 A CA 0.595 52.671 52.037 0.066 0.000 0.797 117 A CB 0.497 19.549 19.000 0.087 0.000 1.047 117 A HN 0.833 nan 8.150 nan 0.000 0.494 118 E N 1.356 121.579 120.200 0.040 0.000 2.092 118 E HA 0.384 4.736 4.350 0.004 0.000 0.271 118 E C -1.037 175.578 176.600 0.026 0.000 0.919 118 E CA -0.618 55.799 56.400 0.029 0.000 0.760 118 E CB 0.458 30.171 29.700 0.022 0.000 1.106 118 E HN 0.465 nan 8.360 nan 0.000 0.408 119 I N 6.816 127.406 120.570 0.033 0.000 2.322 119 I HA -0.016 4.156 4.170 0.004 0.000 0.292 119 I C 1.459 177.590 176.117 0.023 0.000 1.060 119 I CA -0.025 61.299 61.300 0.040 0.000 1.309 119 I CB 0.852 38.887 38.000 0.058 0.000 1.415 119 I HN 0.574 nan 8.210 nan 0.000 0.492 120 V N 3.595 123.508 119.914 -0.000 0.000 2.951 120 V HA 0.131 4.254 4.120 0.004 0.000 0.255 120 V C 0.653 176.718 176.094 -0.049 0.000 1.088 120 V CA 0.987 63.266 62.300 -0.036 0.000 1.109 120 V CB -0.175 31.605 31.823 -0.072 0.000 0.724 120 V HN 0.762 nan 8.190 nan 0.000 0.471 121 Q N 0.257 120.045 119.800 -0.021 0.000 2.426 121 Q HA 0.368 4.710 4.340 0.004 0.000 0.278 121 Q C -1.668 174.428 176.000 0.161 0.000 1.007 121 Q CA -0.570 55.238 55.803 0.008 0.000 0.850 121 Q CB 2.263 30.898 28.738 -0.172 0.000 1.427 121 Q HN 0.432 nan 8.270 nan 0.000 0.391 122 D N 0.752 121.261 120.400 0.181 0.000 2.449 122 D HA 0.156 4.798 4.640 0.004 0.000 0.236 122 D C 0.489 176.999 176.300 0.350 0.000 1.149 122 D CA 0.508 54.632 54.000 0.206 0.000 0.878 122 D CB 0.659 41.552 40.800 0.154 0.000 1.198 122 D HN 0.625 nan 8.370 nan 0.000 0.446 123 G N 0.774 109.709 108.800 0.224 0.000 2.491 123 G HA2 0.244 4.206 3.960 0.004 0.000 0.238 123 G HA3 0.244 4.206 3.960 0.004 0.000 0.238 123 G C -0.186 174.680 174.900 -0.056 0.000 1.277 123 G CA -0.413 44.776 45.100 0.148 0.000 0.851 123 G HN 0.357 nan 8.290 nan 0.000 0.573 124 L N 1.758 122.692 121.223 -0.482 0.000 2.290 124 L HA 0.515 4.857 4.340 0.004 0.000 0.284 124 L C 0.403 177.039 176.870 -0.389 0.000 1.078 124 L CA -0.285 54.110 54.840 -0.742 0.000 0.815 124 L CB 0.589 41.672 42.059 -1.627 0.000 1.162 124 L HN 0.522 nan 8.230 nan 0.000 0.435 125 R N 6.393 126.743 120.500 -0.249 0.000 2.409 125 R HA 0.581 4.923 4.340 0.004 0.000 0.313 125 R C -1.165 175.092 176.300 -0.072 0.000 0.953 125 R CA -0.583 55.361 56.100 -0.259 0.000 0.849 125 R CB 1.510 31.639 30.300 -0.285 0.000 1.171 125 R HN 0.617 nan 8.270 nan 0.000 0.458 126 I N 1.780 122.296 120.570 -0.090 0.000 2.404 126 I HA 0.185 4.358 4.170 0.004 0.000 0.293 126 I C -0.417 175.823 176.117 0.206 0.000 0.992 126 I CA -0.744 60.594 61.300 0.064 0.000 1.149 126 I CB 1.861 39.862 38.000 0.002 0.000 1.315 126 I HN 0.428 nan 8.210 nan 0.000 0.446 127 D N 4.692 125.271 120.400 0.299 0.000 2.198 127 D HA 0.572 5.215 4.640 0.004 0.000 0.245 127 D C 0.485 176.844 176.300 0.099 0.000 1.079 127 D CA 0.822 54.980 54.000 0.264 0.000 0.854 127 D CB 1.461 42.301 40.800 0.067 0.000 1.148 127 D HN 0.795 nan 8.370 nan 0.000 0.456 128 G N 3.968 112.815 108.800 0.078 0.000 2.539 128 G HA2 -0.243 3.719 3.960 0.004 0.000 0.256 128 G HA3 -0.243 3.719 3.960 0.004 0.000 0.256 128 G C -0.255 174.651 174.900 0.011 0.000 1.233 128 G CA -0.040 45.078 45.100 0.030 0.000 0.936 128 G HN 0.684 nan 8.290 nan 0.000 0.571 129 D N 2.220 122.612 120.400 -0.013 0.000 2.346 129 D HA 0.353 4.995 4.640 0.004 0.000 0.260 129 D C -0.066 176.199 176.300 -0.058 0.000 1.252 129 D CA -1.331 52.639 54.000 -0.049 0.000 0.895 129 D CB 1.116 41.878 40.800 -0.063 0.000 1.097 129 D HN 0.113 nan 8.370 nan 0.000 0.489 130 P HA -0.112 nan 4.420 nan 0.000 0.222 130 P C 1.120 178.392 177.300 -0.047 0.000 1.147 130 P CA 0.678 63.776 63.100 -0.003 0.000 0.790 130 P CB 0.345 32.116 31.700 0.118 0.000 0.780 131 R N -0.034 120.294 120.500 -0.287 0.000 2.189 131 R HA 0.036 4.378 4.340 0.004 0.000 0.223 131 R C 2.264 178.523 176.300 -0.069 0.000 1.092 131 R CA 1.161 57.101 56.100 -0.266 0.000 0.989 131 R CB -0.645 29.414 30.300 -0.402 0.000 0.876 131 R HN 0.147 nan 8.270 nan 0.000 0.457 132 A N 0.391 123.176 122.820 -0.058 0.000 2.167 132 A HA 0.111 4.433 4.320 0.004 0.000 0.214 132 A C 1.698 179.284 177.584 0.004 0.000 1.151 132 A CA 1.182 53.205 52.037 -0.023 0.000 0.735 132 A CB 0.089 19.073 19.000 -0.027 0.000 0.802 132 A HN 0.304 nan 8.150 nan 0.000 0.467 133 A N -1.015 121.818 122.820 0.022 0.000 2.535 133 A HA 0.342 4.664 4.320 0.004 0.000 0.273 133 A C 1.616 179.237 177.584 0.061 0.000 1.267 133 A CA 0.227 52.286 52.037 0.037 0.000 0.940 133 A CB -0.382 18.640 19.000 0.036 0.000 1.101 133 A HN 0.437 nan 8.150 nan 0.000 0.521 134 R N 0.544 121.093 120.500 0.083 0.000 2.103 134 R HA -0.205 4.138 4.340 0.004 0.000 0.242 134 R C 0.892 177.230 176.300 0.063 0.000 1.142 134 R CA 2.192 58.356 56.100 0.106 0.000 0.960 134 R CB -0.134 30.245 30.300 0.132 0.000 0.858 134 R HN 0.429 nan 8.270 nan 0.000 0.439 135 D N 0.343 120.771 120.400 0.046 0.000 2.144 135 D HA -0.140 4.502 4.640 0.004 0.000 0.199 135 D C 1.394 177.719 176.300 0.042 0.000 0.984 135 D CA 1.158 55.179 54.000 0.034 0.000 0.834 135 D CB -0.320 40.493 40.800 0.021 0.000 0.955 135 D HN 0.278 nan 8.370 nan 0.000 0.465 136 D N 0.036 120.464 120.400 0.047 0.000 2.144 136 D HA -0.040 4.602 4.640 0.004 0.000 0.200 136 D C 2.293 178.644 176.300 0.086 0.000 0.978 136 D CA 0.328 54.364 54.000 0.061 0.000 0.833 136 D CB -0.103 40.722 40.800 0.043 0.000 0.961 136 D HN 0.280 nan 8.370 nan 0.000 0.470 137 I N 0.306 120.909 120.570 0.055 0.000 2.202 137 I HA -0.211 3.962 4.170 0.004 0.000 0.242 137 I C 2.429 178.610 176.117 0.106 0.000 1.091 137 I CA 0.564 61.892 61.300 0.046 0.000 1.368 137 I CB -0.259 37.729 38.000 -0.019 0.000 1.058 137 I HN -0.132 nan 8.210 nan 0.000 0.410 138 V N 1.286 121.239 119.914 0.064 0.000 2.332 138 V HA -0.255 3.867 4.120 0.004 0.000 0.248 138 V C 2.597 178.750 176.094 0.099 0.000 1.055 138 V CA 2.284 64.622 62.300 0.062 0.000 1.038 138 V CB -1.487 30.357 31.823 0.034 0.000 0.651 138 V HN 0.605 nan 8.190 nan 0.000 0.450 139 G N -1.675 107.181 108.800 0.093 0.000 2.418 139 G HA2 -0.323 3.639 3.960 0.004 0.000 0.217 139 G HA3 -0.323 3.639 3.960 0.004 0.000 0.217 139 G C 1.375 176.377 174.900 0.171 0.000 1.158 139 G CA 0.750 45.900 45.100 0.083 0.000 0.771 139 G HN 0.649 nan 8.290 nan 0.000 0.545 140 W N 1.717 123.019 121.300 0.004 0.000 2.388 140 W HA 0.171 4.834 4.660 0.004 0.000 0.294 140 W C 2.673 179.187 176.519 -0.009 0.000 1.212 140 W CA 1.765 59.111 57.345 0.002 0.000 1.271 140 W CB -0.069 29.378 29.460 -0.022 0.000 1.126 140 W HN 0.240 nan 8.180 nan 0.000 0.535 141 A N -0.454 122.455 122.820 0.148 0.000 1.908 141 A HA -0.315 4.007 4.320 0.004 0.000 0.218 141 A C 2.107 179.610 177.584 -0.136 0.000 1.181 141 A CA 1.989 53.979 52.037 -0.079 0.000 0.627 141 A CB -1.546 17.461 19.000 0.013 0.000 0.818 141 A HN 0.607 nan 8.150 nan 0.000 0.445 142 H N 0.039 119.044 119.070 -0.107 0.000 2.389 142 H HA -0.111 4.447 4.556 0.003 0.000 0.299 142 H C 1.096 176.345 175.328 -0.131 0.000 1.081 142 H CA 1.757 57.751 56.048 -0.091 0.000 1.345 142 H CB -0.135 29.604 29.762 -0.038 0.000 1.393 142 H HN 0.389 nan 8.280 nan 0.000 0.520 143 D N 0.129 120.538 120.400 0.014 0.000 2.149 143 D HA -0.093 4.549 4.640 0.004 0.000 0.201 143 D C 2.533 178.669 176.300 -0.274 0.000 0.972 143 D CA 0.690 54.640 54.000 -0.083 0.000 0.835 143 D CB -0.119 40.633 40.800 -0.079 0.000 0.966 143 D HN 0.222 nan 8.370 nan 0.000 0.476 144 V N 1.131 120.759 119.914 -0.476 0.000 2.295 144 V HA -0.223 3.899 4.120 0.004 0.000 0.246 144 V C 2.495 178.398 176.094 -0.319 0.000 1.049 144 V CA 1.499 63.491 62.300 -0.512 0.000 1.024 144 V CB -0.325 31.035 31.823 -0.772 0.000 0.648 144 V HN 0.137 nan 8.190 nan 0.000 0.447 145 R N 0.112 120.436 120.500 -0.294 0.000 2.091 145 R HA -0.131 4.211 4.340 0.004 0.000 0.238 145 R C 2.288 178.499 176.300 -0.150 0.000 1.136 145 R CA 1.541 57.526 56.100 -0.190 0.000 0.959 145 R CB -0.761 29.441 30.300 -0.163 0.000 0.856 145 R HN 0.588 nan 8.270 nan 0.000 0.437 146 G N -0.392 108.283 108.800 -0.209 0.000 2.848 146 G HA2 -0.029 3.933 3.960 0.004 0.000 0.208 146 G HA3 -0.029 3.933 3.960 0.004 0.000 0.208 146 G C 1.072 175.915 174.900 -0.094 0.000 1.152 146 G CA 0.520 45.529 45.100 -0.151 0.000 0.789 146 G HN 0.372 nan 8.290 nan 0.000 0.531 147 A N -0.112 122.644 122.820 -0.107 0.000 2.303 147 A HA 0.492 4.814 4.320 0.004 0.000 0.217 147 A C 0.959 178.508 177.584 -0.058 0.000 1.205 147 A CA -0.167 51.822 52.037 -0.080 0.000 0.875 147 A CB 0.179 19.116 19.000 -0.104 0.000 0.910 147 A HN 0.186 nan 8.150 nan 0.000 0.501 148 I N 0.000 120.540 120.570 -0.050 0.000 2.984 148 I HA 0.000 4.172 4.170 0.004 0.000 0.288 148 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 148 I CB 0.000 38.017 38.000 0.028 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494