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 1akw_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWL DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF 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 0.000 177.223 177.300 -0.128 0.000 1.155 2 P CA 0.000 62.908 63.100 -0.319 0.000 0.800 2 P CB 0.000 31.374 31.700 -0.543 0.000 0.726 3 K N 0.869 121.309 120.400 0.067 0.000 2.244 3 K HA 0.871 5.195 4.320 0.008 0.000 0.260 3 K C -0.806 176.059 176.600 0.442 0.000 0.951 3 K CA -0.684 55.747 56.287 0.240 0.000 0.826 3 K CB 2.568 35.166 32.500 0.163 0.000 1.108 3 K HN 0.602 nan 8.250 nan 0.000 0.433 4 A N 2.799 125.881 122.820 0.437 0.000 2.365 4 A HA 0.624 4.949 4.320 0.008 0.000 0.318 4 A C -1.548 176.042 177.584 0.010 0.000 1.091 4 A CA -0.740 51.449 52.037 0.253 0.000 0.763 4 A CB 0.961 20.044 19.000 0.138 0.000 1.248 4 A HN 0.606 nan 8.150 nan 0.000 0.442 5 L N 2.707 123.713 121.223 -0.362 0.000 2.322 5 L HA 0.748 5.093 4.340 0.008 0.000 0.281 5 L C -1.128 175.589 176.870 -0.256 0.000 1.014 5 L CA -0.249 54.195 54.840 -0.660 0.000 0.815 5 L CB 1.035 42.301 42.059 -1.322 0.000 1.247 5 L HN 0.573 nan 8.230 nan 0.000 0.421 6 I N 5.846 126.363 120.570 -0.087 0.000 2.389 6 I HA 0.471 4.645 4.170 0.008 0.000 0.288 6 I C -0.974 175.234 176.117 0.151 0.000 0.999 6 I CA -0.785 60.576 61.300 0.102 0.000 1.129 6 I CB 1.872 39.982 38.000 0.183 0.000 1.288 6 I HN 0.259 nan 8.210 nan 0.000 0.444 7 V N 7.149 127.172 119.914 0.182 0.000 2.487 7 V HA 0.478 4.603 4.120 0.008 0.000 0.298 7 V C -0.928 175.317 176.094 0.252 0.000 1.028 7 V CA -0.706 61.665 62.300 0.119 0.000 0.860 7 V CB 1.408 33.274 31.823 0.072 0.000 0.991 7 V HN 0.619 nan 8.190 nan 0.000 0.427 8 Y N 1.658 122.081 120.300 0.206 0.000 2.545 8 Y HA 0.934 5.487 4.550 0.006 0.000 0.348 8 Y C 0.092 176.121 175.900 0.215 0.000 1.002 8 Y CA -1.419 56.780 58.100 0.166 0.000 1.039 8 Y CB 2.069 40.630 38.460 0.169 0.000 1.271 8 Y HN 0.656 nan 8.280 nan 0.000 0.467 9 G N 0.988 109.978 108.800 0.317 0.000 2.502 9 G HA2 0.496 4.460 3.960 0.008 0.000 0.311 9 G HA3 0.496 4.460 3.960 0.008 0.000 0.311 9 G C -1.510 173.542 174.900 0.253 0.000 1.270 9 G CA -0.771 44.490 45.100 0.269 0.000 0.948 9 G HN 0.715 nan 8.290 nan 0.000 0.487 10 S N 1.166 117.033 115.700 0.278 0.000 2.548 10 S HA 0.618 5.092 4.470 0.008 0.000 0.276 10 S C 0.732 175.443 174.600 0.184 0.000 1.129 10 S CA -0.499 57.850 58.200 0.248 0.000 0.931 10 S CB 1.887 65.249 63.200 0.270 0.000 1.068 10 S HN 0.390 nan 8.310 nan 0.000 0.480 11 T N 1.868 116.534 114.554 0.187 0.000 3.046 11 T HA 0.059 4.413 4.350 0.008 0.000 0.242 11 T C 1.727 176.494 174.700 0.112 0.000 1.018 11 T CA 1.112 63.262 62.100 0.083 0.000 1.131 11 T CB -0.077 68.746 68.868 -0.076 0.000 0.904 11 T HN 0.772 nan 8.240 nan 0.000 0.459 12 T N -1.203 113.463 114.554 0.186 0.000 3.054 12 T HA 0.471 4.825 4.350 0.008 0.000 0.255 12 T C 1.621 176.385 174.700 0.106 0.000 1.035 12 T CA 0.794 62.977 62.100 0.139 0.000 0.941 12 T CB 0.235 69.204 68.868 0.167 0.000 1.026 12 T HN 0.476 nan 8.240 nan 0.000 0.533 13 G N 1.640 110.510 108.800 0.116 0.000 2.175 13 G HA2 -0.293 3.671 3.960 0.008 0.000 0.244 13 G HA3 -0.293 3.671 3.960 0.008 0.000 0.244 13 G C 0.914 175.869 174.900 0.093 0.000 0.982 13 G CA 0.225 45.382 45.100 0.096 0.000 0.641 13 G HN 0.472 nan 8.290 nan 0.000 0.527 14 N N 0.568 119.322 118.700 0.091 0.000 2.135 14 N HA -0.034 4.711 4.740 0.008 0.000 0.186 14 N C 2.242 177.819 175.510 0.113 0.000 1.027 14 N CA 1.929 55.029 53.050 0.083 0.000 0.849 14 N CB -0.629 37.884 38.487 0.043 0.000 1.002 14 N HN 0.432 nan 8.380 nan 0.000 0.425 15 T N 0.969 115.581 114.554 0.097 0.000 2.867 15 T HA -0.096 4.258 4.350 0.008 0.000 0.268 15 T C 1.707 176.429 174.700 0.036 0.000 1.057 15 T CA 0.850 63.020 62.100 0.116 0.000 1.136 15 T CB 0.047 68.972 68.868 0.095 0.000 0.874 15 T HN 0.392 nan 8.240 nan 0.000 0.466 16 E N 0.137 120.293 120.200 -0.074 0.000 2.072 16 E HA -0.178 4.177 4.350 0.008 0.000 0.191 16 E C 1.987 178.435 176.600 -0.253 0.000 0.985 16 E CA 0.893 57.035 56.400 -0.430 0.000 0.801 16 E CB -0.231 29.337 29.700 -0.220 0.000 0.750 16 E HN 0.642 nan 8.360 nan 0.000 0.452 17 Y N 1.449 121.660 120.300 -0.148 0.000 2.181 17 Y HA -0.213 4.341 4.550 0.007 0.000 0.288 17 Y C 2.314 178.143 175.900 -0.118 0.000 1.146 17 Y CA 2.312 60.348 58.100 -0.107 0.000 1.164 17 Y CB -0.556 37.869 38.460 -0.059 0.000 0.982 17 Y HN 0.007 nan 8.280 nan 0.000 0.515 18 T N 0.864 115.400 114.554 -0.029 0.000 2.708 18 T HA -0.227 4.128 4.350 0.008 0.000 0.266 18 T C 2.132 176.633 174.700 -0.333 0.000 1.037 18 T CA 1.610 63.620 62.100 -0.150 0.000 1.146 18 T CB -0.869 68.008 68.868 0.015 0.000 0.865 18 T HN 0.519 nan 8.240 nan 0.000 0.435 19 A N 1.681 124.358 122.820 -0.239 0.000 1.883 19 A HA -0.183 4.142 4.320 0.008 0.000 0.217 19 A C 2.200 179.631 177.584 -0.255 0.000 1.186 19 A CA 1.837 53.735 52.037 -0.233 0.000 0.624 19 A CB -0.636 18.302 19.000 -0.103 0.000 0.822 19 A HN 0.599 nan 8.150 nan 0.000 0.444 20 E N -1.002 119.022 120.200 -0.294 0.000 2.153 20 E HA -0.120 4.235 4.350 0.008 0.000 0.194 20 E C 2.025 178.458 176.600 -0.279 0.000 0.988 20 E CA 1.490 57.745 56.400 -0.243 0.000 0.811 20 E CB -0.277 29.284 29.700 -0.232 0.000 0.746 20 E HN 0.618 nan 8.360 nan 0.000 0.466 21 T N 1.134 115.444 114.554 -0.407 0.000 2.777 21 T HA -0.081 4.274 4.350 0.008 0.000 0.266 21 T C 1.957 176.519 174.700 -0.230 0.000 1.040 21 T CA 0.760 62.645 62.100 -0.358 0.000 1.141 21 T CB -0.098 68.485 68.868 -0.476 0.000 0.868 21 T HN 0.102 nan 8.240 nan 0.000 0.444 22 I N 1.333 121.753 120.570 -0.250 0.000 2.252 22 I HA -0.146 4.029 4.170 0.008 0.000 0.245 22 I C 2.926 178.951 176.117 -0.152 0.000 1.102 22 I CA 0.987 62.172 61.300 -0.191 0.000 1.385 22 I CB -0.480 37.354 38.000 -0.277 0.000 1.064 22 I HN 0.178 nan 8.210 nan 0.000 0.414 23 A N 0.716 123.452 122.820 -0.140 0.000 1.908 23 A HA -0.245 4.080 4.320 0.008 0.000 0.218 23 A C 2.446 179.986 177.584 -0.073 0.000 1.181 23 A CA 1.646 53.632 52.037 -0.085 0.000 0.627 23 A CB -0.629 18.343 19.000 -0.048 0.000 0.818 23 A HN 0.293 nan 8.150 nan 0.000 0.445 24 R N -0.993 119.457 120.500 -0.083 0.000 2.073 24 R HA -0.125 4.219 4.340 0.008 0.000 0.234 24 R C 2.297 178.568 176.300 -0.049 0.000 1.134 24 R CA 1.361 57.426 56.100 -0.058 0.000 0.952 24 R CB -0.300 29.960 30.300 -0.066 0.000 0.850 24 R HN 0.625 nan 8.270 nan 0.000 0.433 25 E N 0.880 121.040 120.200 -0.066 0.000 2.085 25 E HA -0.188 4.166 4.350 0.008 0.000 0.194 25 E C 2.070 178.631 176.600 -0.067 0.000 0.994 25 E CA 1.090 57.460 56.400 -0.049 0.000 0.801 25 E CB -0.023 29.651 29.700 -0.043 0.000 0.743 25 E HN 0.317 nan 8.360 nan 0.000 0.453 26 L N -0.024 121.123 121.223 -0.127 0.000 2.056 26 L HA -0.151 4.194 4.340 0.008 0.000 0.207 26 L C 2.687 179.545 176.870 -0.021 0.000 1.078 26 L CA 1.092 55.804 54.840 -0.213 0.000 0.749 26 L CB -0.582 41.252 42.059 -0.374 0.000 0.901 26 L HN 0.091 nan 8.230 nan 0.000 0.433 27 A N -0.153 122.675 122.820 0.014 0.000 1.933 27 A HA -0.216 4.108 4.320 0.008 0.000 0.218 27 A C 1.769 179.391 177.584 0.064 0.000 1.175 27 A CA 1.914 53.989 52.037 0.065 0.000 0.628 27 A CB -0.452 18.571 19.000 0.038 0.000 0.814 27 A HN 0.355 nan 8.150 nan 0.000 0.444 28 D N -0.435 119.989 120.400 0.040 0.000 2.347 28 D HA 0.160 4.804 4.640 0.008 0.000 0.215 28 D C 1.513 177.847 176.300 0.056 0.000 0.976 28 D CA 1.055 55.078 54.000 0.038 0.000 0.884 28 D CB -0.000 40.812 40.800 0.021 0.000 0.915 28 D HN 0.448 nan 8.370 nan 0.000 0.526 29 A N -0.691 122.180 122.820 0.085 0.000 2.348 29 A HA 0.533 4.858 4.320 0.008 0.000 0.224 29 A C 1.635 179.315 177.584 0.159 0.000 1.227 29 A CA 0.612 52.719 52.037 0.116 0.000 0.885 29 A CB 0.216 19.291 19.000 0.125 0.000 0.933 29 A HN 0.162 nan 8.150 nan 0.000 0.506 30 G N -2.007 106.882 108.800 0.147 0.000 2.159 30 G HA2 -0.247 3.717 3.960 0.008 0.000 0.227 30 G HA3 -0.247 3.717 3.960 0.008 0.000 0.227 30 G C -0.110 174.860 174.900 0.117 0.000 0.986 30 G CA 0.095 45.259 45.100 0.107 0.000 0.651 30 G HN 0.332 nan 8.290 nan 0.000 0.523 31 Y N 1.614 121.918 120.300 0.007 0.000 2.307 31 Y HA 0.494 5.049 4.550 0.007 0.000 0.324 31 Y C 1.041 176.959 175.900 0.031 0.000 1.238 31 Y CA -0.660 57.451 58.100 0.018 0.000 1.280 31 Y CB 0.677 39.148 38.460 0.018 0.000 1.248 31 Y HN 0.364 nan 8.280 nan 0.000 0.508 32 E N 1.194 121.510 120.200 0.194 0.000 2.200 32 E HA 0.538 4.893 4.350 0.008 0.000 0.283 32 E C -1.376 175.355 176.600 0.219 0.000 1.015 32 E CA -0.687 55.807 56.400 0.156 0.000 0.819 32 E CB 1.317 31.080 29.700 0.104 0.000 1.081 32 E HN 0.184 nan 8.360 nan 0.000 0.397 33 V N 2.525 122.543 119.914 0.173 0.000 2.495 33 V HA 0.259 4.383 4.120 0.008 0.000 0.298 33 V C -0.628 175.546 176.094 0.135 0.000 1.031 33 V CA -0.829 61.559 62.300 0.147 0.000 0.871 33 V CB 1.835 33.707 31.823 0.082 0.000 0.988 33 V HN 0.717 nan 8.190 nan 0.000 0.432 34 D N 2.729 123.206 120.400 0.128 0.000 2.440 34 D HA 0.356 5.001 4.640 0.008 0.000 0.239 34 D C -0.705 175.625 176.300 0.051 0.000 1.084 34 D CA 0.019 54.087 54.000 0.113 0.000 0.843 34 D CB 2.015 42.943 40.800 0.212 0.000 1.097 34 D HN 0.486 nan 8.370 nan 0.000 0.531 35 S N 4.122 119.874 115.700 0.088 0.000 2.433 35 S HA 0.629 5.104 4.470 0.008 0.000 0.310 35 S C -0.546 174.142 174.600 0.148 0.000 1.097 35 S CA -0.682 57.601 58.200 0.138 0.000 1.103 35 S CB 0.484 63.780 63.200 0.160 0.000 0.992 35 S HN 0.402 nan 8.310 nan 0.000 0.469 36 R N 2.641 123.193 120.500 0.086 0.000 2.673 36 R HA 0.327 4.671 4.340 0.008 0.000 0.281 36 R C -1.426 174.625 176.300 -0.415 0.000 0.991 36 R CA -0.973 55.093 56.100 -0.057 0.000 0.896 36 R CB 1.333 31.599 30.300 -0.056 0.000 1.201 36 R HN 0.584 nan 8.270 nan 0.000 0.457 37 D N 1.513 121.622 120.400 -0.484 0.000 2.390 37 D HA 0.082 4.727 4.640 0.008 0.000 0.249 37 D C 0.867 176.943 176.300 -0.373 0.000 1.144 37 D CA 0.157 53.714 54.000 -0.739 0.000 0.880 37 D CB 1.710 42.334 40.800 -0.293 0.000 1.182 37 D HN 0.636 nan 8.370 nan 0.000 0.451 38 A N 4.019 126.653 122.820 -0.309 0.000 2.024 38 A HA -0.093 4.231 4.320 0.008 0.000 0.220 38 A C 2.063 179.569 177.584 -0.130 0.000 1.164 38 A CA 1.819 53.752 52.037 -0.174 0.000 0.643 38 A CB -0.504 18.436 19.000 -0.100 0.000 0.806 38 A HN 0.672 nan 8.150 nan 0.000 0.451 39 A N 0.017 122.779 122.820 -0.097 0.000 2.125 39 A HA -0.009 4.315 4.320 0.008 0.000 0.219 39 A C 2.163 179.712 177.584 -0.060 0.000 1.156 39 A CA 1.933 53.933 52.037 -0.062 0.000 0.671 39 A CB -0.549 18.429 19.000 -0.036 0.000 0.794 39 A HN 1.082 nan 8.150 nan 0.000 0.459 40 S N -1.196 114.462 115.700 -0.070 0.000 2.578 40 S HA 0.373 4.848 4.470 0.008 0.000 0.231 40 S C 0.317 174.888 174.600 -0.048 0.000 0.994 40 S CA 0.198 58.369 58.200 -0.049 0.000 0.956 40 S CB -0.747 62.431 63.200 -0.037 0.000 0.870 40 S HN 0.885 nan 8.310 nan 0.000 0.494 41 V N -1.111 118.762 119.914 -0.068 0.000 2.975 41 V HA 0.824 4.948 4.120 0.008 0.000 0.318 41 V C -0.754 175.301 176.094 -0.065 0.000 1.077 41 V CA -0.903 61.363 62.300 -0.057 0.000 1.000 41 V CB 1.612 33.398 31.823 -0.062 0.000 1.066 41 V HN 0.148 nan 8.190 nan 0.000 0.452 42 E N 1.434 121.602 120.200 -0.053 0.000 2.158 42 E HA 0.739 5.094 4.350 0.008 0.000 0.271 42 E C 0.662 177.212 176.600 -0.084 0.000 0.911 42 E CA 0.137 56.500 56.400 -0.062 0.000 0.767 42 E CB 1.717 31.393 29.700 -0.041 0.000 1.120 42 E HN 0.954 nan 8.360 nan 0.000 0.405 43 A N 3.568 126.319 122.820 -0.116 0.000 1.933 43 A HA 0.043 4.368 4.320 0.008 0.000 0.218 43 A C 1.425 178.906 177.584 -0.171 0.000 1.175 43 A CA 1.065 53.001 52.037 -0.168 0.000 0.628 43 A CB -0.915 17.978 19.000 -0.178 0.000 0.814 43 A HN 0.633 nan 8.150 nan 0.000 0.444 44 G N -0.859 107.870 108.800 -0.118 0.000 2.209 44 G HA2 0.425 4.389 3.960 0.008 0.000 0.271 44 G HA3 0.425 4.389 3.960 0.008 0.000 0.271 44 G C 1.167 176.017 174.900 -0.083 0.000 1.111 44 G CA 0.278 45.318 45.100 -0.100 0.000 1.092 44 G HN 1.635 nan 8.290 nan 0.000 0.416 45 G N 1.872 110.612 108.800 -0.100 0.000 2.203 45 G HA2 -0.282 3.683 3.960 0.008 0.000 0.263 45 G HA3 -0.282 3.683 3.960 0.008 0.000 0.263 45 G C 1.156 176.053 174.900 -0.007 0.000 1.012 45 G CA 0.657 45.726 45.100 -0.051 0.000 0.749 45 G HN 1.106 nan 8.290 nan 0.000 0.512 46 L N -0.736 120.441 121.223 -0.075 0.000 2.042 46 L HA 0.094 4.439 4.340 0.008 0.000 0.210 46 L C 2.321 179.400 176.870 0.349 0.000 1.076 46 L CA 2.337 57.209 54.840 0.054 0.000 0.749 46 L CB -0.499 41.516 42.059 -0.074 0.000 0.893 46 L HN 0.255 nan 8.230 nan 0.000 0.432 47 F N -0.586 119.446 119.950 0.136 0.000 2.797 47 F HA 0.195 4.726 4.527 0.007 0.000 0.302 47 F C 1.164 177.133 175.800 0.281 0.000 1.130 47 F CA -0.954 57.184 58.000 0.230 0.000 1.387 47 F CB -1.164 37.914 39.000 0.131 0.000 1.107 47 F HN -0.003 nan 8.300 nan 0.000 0.577 48 E N 0.709 121.098 120.200 0.315 0.000 2.465 48 E HA 0.189 4.544 4.350 0.008 0.000 0.260 48 E C 1.503 178.139 176.600 0.060 0.000 0.980 48 E CA 1.005 57.501 56.400 0.161 0.000 0.927 48 E CB 0.268 30.012 29.700 0.074 0.000 0.934 48 E HN 0.467 nan 8.360 nan 0.000 0.459 49 G N 3.046 111.837 108.800 -0.015 0.000 2.176 49 G HA2 -0.290 3.675 3.960 0.008 0.000 0.253 49 G HA3 -0.290 3.675 3.960 0.008 0.000 0.253 49 G C -0.057 174.651 174.900 -0.320 0.000 0.979 49 G CA -0.129 44.858 45.100 -0.188 0.000 0.641 49 G HN 0.372 nan 8.290 nan 0.000 0.530 50 F N 1.282 121.272 119.950 0.066 0.000 2.421 50 F HA 0.484 5.015 4.527 0.006 0.000 0.337 50 F C 1.230 177.052 175.800 0.038 0.000 1.105 50 F CA -0.815 57.216 58.000 0.052 0.000 1.049 50 F CB 1.267 40.296 39.000 0.049 0.000 1.139 50 F HN -0.082 nan 8.300 nan 0.000 0.479 51 D N 1.608 122.144 120.400 0.226 0.000 2.234 51 D HA 0.010 4.655 4.640 0.008 0.000 0.205 51 D C 0.030 176.413 176.300 0.138 0.000 0.962 51 D CA 1.141 55.224 54.000 0.138 0.000 0.855 51 D CB 0.507 41.360 40.800 0.089 0.000 0.951 51 D HN 0.165 nan 8.370 nan 0.000 0.500 52 L N 0.532 121.856 121.223 0.169 0.000 2.455 52 L HA 0.353 4.698 4.340 0.008 0.000 0.264 52 L C -1.528 175.333 176.870 -0.015 0.000 0.968 52 L CA -0.765 54.122 54.840 0.079 0.000 0.827 52 L CB 2.493 44.622 42.059 0.116 0.000 1.317 52 L HN -0.353 nan 8.230 nan 0.000 0.407 53 V N 5.777 125.618 119.914 -0.122 0.000 2.487 53 V HA 0.545 4.670 4.120 0.008 0.000 0.298 53 V C -0.475 175.539 176.094 -0.133 0.000 1.028 53 V CA -0.532 61.601 62.300 -0.278 0.000 0.860 53 V CB 1.758 33.169 31.823 -0.686 0.000 0.991 53 V HN 0.607 nan 8.190 nan 0.000 0.427 54 L N 5.939 127.145 121.223 -0.028 0.000 2.325 54 L HA 0.630 4.974 4.340 0.008 0.000 0.281 54 L C -0.883 176.140 176.870 0.255 0.000 1.004 54 L CA -0.425 54.535 54.840 0.201 0.000 0.823 54 L CB 1.765 44.000 42.059 0.293 0.000 1.236 54 L HN 0.409 nan 8.230 nan 0.000 0.415 55 L N 2.851 124.193 121.223 0.198 0.000 2.341 55 L HA 0.802 5.147 4.340 0.008 0.000 0.278 55 L C 0.180 176.781 176.870 -0.449 0.000 1.005 55 L CA -0.478 54.404 54.840 0.070 0.000 0.818 55 L CB 2.034 44.216 42.059 0.205 0.000 1.259 55 L HN 0.670 nan 8.230 nan 0.000 0.418 56 G N 1.123 109.460 108.800 -0.771 0.000 2.620 56 G HA2 0.643 4.607 3.960 0.008 0.000 0.301 56 G HA3 0.643 4.607 3.960 0.008 0.000 0.301 56 G C -1.913 172.490 174.900 -0.828 0.000 1.347 56 G CA -0.434 43.782 45.100 -1.472 0.000 0.971 56 G HN 0.693 nan 8.290 nan 0.000 0.488 57 C N 0.958 119.818 119.300 -0.733 0.000 3.302 57 C HA 0.775 5.239 4.460 0.008 0.000 0.347 57 C C 0.259 175.053 174.990 -0.328 0.000 1.218 57 C CA -0.222 58.483 59.018 -0.521 0.000 1.234 57 C CB 0.890 28.047 27.740 -0.972 0.000 1.551 57 C HN 1.242 nan 8.230 nan 0.000 0.501 58 S N 2.813 118.431 115.700 -0.136 0.000 2.669 58 S HA 0.759 5.233 4.470 0.008 0.000 0.270 58 S C -0.306 174.157 174.600 -0.229 0.000 1.225 58 S CA -0.330 57.777 58.200 -0.156 0.000 0.991 58 S CB 1.239 64.428 63.200 -0.019 0.000 0.987 58 S HN 0.904 nan 8.310 nan 0.000 0.552 59 T N 1.507 115.767 114.554 -0.490 0.000 2.797 59 T HA 0.478 4.832 4.350 0.008 0.000 0.279 59 T C -1.440 172.772 174.700 -0.813 0.000 0.991 59 T CA -0.246 61.582 62.100 -0.454 0.000 0.979 59 T CB 0.264 68.915 68.868 -0.362 0.000 0.943 59 T HN 0.687 nan 8.240 nan 0.000 0.444 60 W N 4.220 125.412 121.300 -0.180 0.000 2.587 60 W HA 0.482 5.146 4.660 0.008 0.000 0.324 60 W C -0.779 175.660 176.519 -0.134 0.000 1.008 60 W CA -1.367 55.873 57.345 -0.176 0.000 1.265 60 W CB 0.639 30.029 29.460 -0.117 0.000 1.328 60 W HN 0.460 nan 8.180 nan 0.000 0.432 61 L N 1.210 122.422 121.223 -0.017 0.000 2.525 61 L HA 0.495 4.839 4.340 0.008 0.000 0.278 61 L C -0.185 176.753 176.870 0.112 0.000 1.218 61 L CA 0.068 54.952 54.840 0.074 0.000 0.878 61 L CB -0.262 41.868 42.059 0.118 0.000 1.127 61 L HN 0.445 nan 8.230 nan 0.000 0.492 62 D N -0.379 120.080 120.400 0.097 0.000 2.639 62 D HA 0.313 4.958 4.640 0.008 0.000 0.271 62 D C -0.238 176.098 176.300 0.060 0.000 1.254 62 D CA -0.458 53.585 54.000 0.072 0.000 0.810 62 D CB 1.549 42.380 40.800 0.051 0.000 1.351 62 D HN 0.584 nan 8.370 nan 0.000 0.427 63 D N -0.457 119.972 120.400 0.047 0.000 2.305 63 D HA 0.045 4.690 4.640 0.008 0.000 0.206 63 D C 0.836 177.147 176.300 0.018 0.000 0.974 63 D CA 0.717 54.742 54.000 0.040 0.000 0.871 63 D CB 0.498 41.321 40.800 0.037 0.000 0.947 63 D HN 0.151 nan 8.370 nan 0.000 0.516 64 S N -0.222 115.483 115.700 0.010 0.000 2.877 64 S HA 0.187 4.661 4.470 0.008 0.000 0.230 64 S C 0.682 175.271 174.600 -0.018 0.000 0.999 64 S CA -0.242 57.958 58.200 0.000 0.000 0.866 64 S CB 1.574 64.779 63.200 0.009 0.000 0.819 64 S HN 0.061 nan 8.310 nan 0.000 0.607 65 I N 2.268 122.826 120.570 -0.019 0.000 2.468 65 I HA 0.385 4.560 4.170 0.008 0.000 0.285 65 I C -0.772 175.319 176.117 -0.044 0.000 1.039 65 I CA -0.333 60.938 61.300 -0.049 0.000 1.074 65 I CB 1.927 39.908 38.000 -0.032 0.000 1.228 65 I HN 0.127 nan 8.210 nan 0.000 0.436 66 E N 4.968 125.119 120.200 -0.081 0.000 2.489 66 E HA 0.125 4.479 4.350 0.008 0.000 0.193 66 E C -0.182 176.404 176.600 -0.024 0.000 1.057 66 E CA 0.042 56.417 56.400 -0.042 0.000 0.866 66 E CB 0.143 29.786 29.700 -0.096 0.000 0.916 66 E HN 0.385 nan 8.360 nan 0.000 0.500 67 L N 1.489 122.663 121.223 -0.082 0.000 2.452 67 L HA 0.053 4.398 4.340 0.008 0.000 0.267 67 L C 0.622 177.543 176.870 0.084 0.000 1.188 67 L CA 0.259 55.056 54.840 -0.071 0.000 0.821 67 L CB 0.446 42.412 42.059 -0.156 0.000 1.102 67 L HN 0.084 nan 8.230 nan 0.000 0.470 68 Q N 1.546 121.435 119.800 0.148 0.000 2.330 68 Q HA -0.073 4.272 4.340 0.008 0.000 0.279 68 Q C 0.243 176.272 176.000 0.048 0.000 1.024 68 Q CA -0.054 55.832 55.803 0.137 0.000 0.900 68 Q CB 0.925 29.788 28.738 0.208 0.000 1.221 68 Q HN 0.577 nan 8.270 nan 0.000 0.396 69 D N 2.984 123.350 120.400 -0.058 0.000 2.149 69 D HA -0.194 4.450 4.640 0.008 0.000 0.194 69 D C 0.793 177.100 176.300 0.011 0.000 1.001 69 D CA 1.477 55.453 54.000 -0.040 0.000 0.849 69 D CB 0.236 40.976 40.800 -0.099 0.000 0.939 69 D HN 0.590 nan 8.370 nan 0.000 0.449 70 D N -0.795 119.622 120.400 0.027 0.000 2.264 70 D HA -0.115 4.530 4.640 0.008 0.000 0.208 70 D C 1.713 178.057 176.300 0.073 0.000 0.966 70 D CA 0.290 54.311 54.000 0.034 0.000 0.864 70 D CB -0.257 40.563 40.800 0.032 0.000 0.933 70 D HN 0.247 nan 8.370 nan 0.000 0.499 71 F N 0.884 120.822 119.950 -0.020 0.000 2.664 71 F HA 0.121 4.653 4.527 0.007 0.000 0.296 71 F C 2.061 177.883 175.800 0.036 0.000 1.125 71 F CA 0.068 58.068 58.000 0.001 0.000 1.444 71 F CB 0.098 39.091 39.000 -0.011 0.000 1.114 71 F HN -0.189 nan 8.300 nan 0.000 0.576 72 I N 1.229 121.901 120.570 0.170 0.000 2.118 72 I HA -0.285 3.889 4.170 0.008 0.000 0.241 72 I C -0.580 175.597 176.117 0.100 0.000 1.070 72 I CA 1.539 62.925 61.300 0.143 0.000 1.327 72 I CB -1.771 36.277 38.000 0.081 0.000 1.034 72 I HN 0.070 nan 8.210 nan 0.000 0.405 73 P HA -0.182 nan 4.420 nan 0.000 0.216 73 P C 1.775 179.031 177.300 -0.074 0.000 1.150 73 P CA 1.189 64.273 63.100 -0.026 0.000 0.837 73 P CB 0.006 31.678 31.700 -0.046 0.000 0.786 74 L N -1.429 119.697 121.223 -0.162 0.000 2.027 74 L HA -0.062 4.283 4.340 0.008 0.000 0.206 74 L C 2.259 179.033 176.870 -0.160 0.000 1.074 74 L CA 1.662 56.348 54.840 -0.256 0.000 0.745 74 L CB -1.558 40.182 42.059 -0.531 0.000 0.898 74 L HN -0.157 nan 8.230 nan 0.000 0.433 75 F N 0.766 120.594 119.950 -0.204 0.000 2.095 75 F HA -0.261 4.270 4.527 0.007 0.000 0.298 75 F C 2.060 177.848 175.800 -0.019 0.000 1.104 75 F CA 2.098 60.091 58.000 -0.012 0.000 1.232 75 F CB -0.422 38.667 39.000 0.148 0.000 0.987 75 F HN 0.219 nan 8.300 nan 0.000 0.475 76 D N -0.721 119.706 120.400 0.045 0.000 2.310 76 D HA -0.069 4.575 4.640 0.008 0.000 0.212 76 D C 1.571 177.793 176.300 -0.130 0.000 0.965 76 D CA 1.074 55.044 54.000 -0.049 0.000 0.879 76 D CB -0.053 40.767 40.800 0.033 0.000 0.921 76 D HN 0.178 nan 8.370 nan 0.000 0.510 77 S N -0.131 115.483 115.700 -0.143 0.000 2.651 77 S HA 0.127 4.602 4.470 0.008 0.000 0.246 77 S C 1.274 175.759 174.600 -0.192 0.000 1.039 77 S CA -0.386 57.724 58.200 -0.151 0.000 1.013 77 S CB 0.556 63.677 63.200 -0.132 0.000 0.861 77 S HN 0.032 nan 8.310 nan 0.000 0.485 78 L N 3.094 124.181 121.223 -0.226 0.000 2.187 78 L HA -0.068 4.277 4.340 0.008 0.000 0.213 78 L C 2.562 179.315 176.870 -0.196 0.000 1.100 78 L CA 1.611 56.320 54.840 -0.217 0.000 0.765 78 L CB -0.353 41.576 42.059 -0.216 0.000 0.904 78 L HN 0.408 nan 8.230 nan 0.000 0.437 79 E N -0.640 119.458 120.200 -0.170 0.000 2.409 79 E HA -0.214 4.140 4.350 0.008 0.000 0.198 79 E C 1.121 177.643 176.600 -0.131 0.000 1.024 79 E CA 1.007 57.330 56.400 -0.128 0.000 0.861 79 E CB -0.286 29.351 29.700 -0.106 0.000 0.788 79 E HN 0.628 nan 8.360 nan 0.000 0.521 80 E N 0.492 120.595 120.200 -0.162 0.000 2.481 80 E HA 0.027 4.381 4.350 0.008 0.000 0.198 80 E C 1.189 177.658 176.600 -0.217 0.000 1.027 80 E CA 0.587 56.895 56.400 -0.154 0.000 0.900 80 E CB 0.490 30.108 29.700 -0.137 0.000 0.993 80 E HN 0.438 nan 8.360 nan 0.000 0.482 81 T N -2.817 111.529 114.554 -0.346 0.000 3.043 81 T HA 0.119 4.474 4.350 0.008 0.000 0.263 81 T C 1.509 175.940 174.700 -0.449 0.000 1.094 81 T CA 0.551 62.283 62.100 -0.613 0.000 1.127 81 T CB 0.377 68.445 68.868 -1.333 0.000 0.905 81 T HN 0.167 nan 8.240 nan 0.000 0.490 82 G N 0.643 109.325 108.800 -0.196 0.000 2.215 82 G HA2 0.036 4.000 3.960 0.008 0.000 0.198 82 G HA3 0.036 4.000 3.960 0.008 0.000 0.198 82 G C 0.719 175.715 174.900 0.160 0.000 1.047 82 G CA -0.077 45.024 45.100 0.002 0.000 0.747 82 G HN 0.929 nan 8.290 nan 0.000 0.495 83 A N -0.376 122.528 122.820 0.140 0.000 2.119 83 A HA 0.353 4.677 4.320 0.008 0.000 0.216 83 A C 1.529 179.205 177.584 0.152 0.000 1.152 83 A CA 1.547 53.744 52.037 0.266 0.000 0.708 83 A CB -0.132 19.019 19.000 0.251 0.000 0.805 83 A HN 1.318 nan 8.150 nan 0.000 0.460 84 Q N -0.313 119.541 119.800 0.090 0.000 2.274 84 Q HA 0.357 4.701 4.340 0.008 0.000 0.280 84 Q C 0.763 176.805 176.000 0.070 0.000 1.047 84 Q CA 0.374 56.215 55.803 0.064 0.000 0.907 84 Q CB 0.018 28.779 28.738 0.037 0.000 1.171 84 Q HN 0.948 nan 8.270 nan 0.000 0.381 85 G N 2.661 111.497 108.800 0.060 0.000 2.166 85 G HA2 -0.364 3.600 3.960 0.008 0.000 0.260 85 G HA3 -0.364 3.600 3.960 0.008 0.000 0.260 85 G C 0.086 175.024 174.900 0.064 0.000 0.986 85 G CA 0.548 45.679 45.100 0.053 0.000 0.683 85 G HN 0.754 nan 8.290 nan 0.000 0.527 86 R N 0.598 121.150 120.500 0.086 0.000 2.410 86 R HA 0.582 4.927 4.340 0.008 0.000 0.288 86 R C 0.408 176.739 176.300 0.053 0.000 1.051 86 R CA -0.455 55.697 56.100 0.088 0.000 1.021 86 R CB 0.423 30.811 30.300 0.147 0.000 1.032 86 R HN 0.204 nan 8.270 nan 0.000 0.481 87 K N 3.383 123.804 120.400 0.035 0.000 2.316 87 K HA 0.269 4.593 4.320 0.008 0.000 0.289 87 K C -0.692 175.904 176.600 -0.007 0.000 1.070 87 K CA -0.402 55.895 56.287 0.017 0.000 0.928 87 K CB 0.835 33.346 32.500 0.018 0.000 1.039 87 K HN 0.491 nan 8.250 nan 0.000 0.480 88 V N -0.892 119.021 119.914 -0.000 0.000 3.130 88 V HA 0.958 5.083 4.120 0.008 0.000 0.310 88 V C -1.228 174.892 176.094 0.044 0.000 1.158 88 V CA -0.995 61.301 62.300 -0.005 0.000 1.029 88 V CB 1.957 33.779 31.823 -0.002 0.000 1.057 88 V HN 0.752 nan 8.190 nan 0.000 0.436 89 A N 0.968 123.851 122.820 0.105 0.000 2.594 89 A HA 0.887 5.211 4.320 0.008 0.000 0.295 89 A C -0.791 177.007 177.584 0.357 0.000 1.071 89 A CA -0.358 51.816 52.037 0.228 0.000 0.685 89 A CB 1.549 20.661 19.000 0.186 0.000 1.285 89 A HN 1.409 nan 8.150 nan 0.000 0.405 90 C N 0.510 120.031 119.300 0.369 0.000 2.562 90 C HA 0.996 5.461 4.460 0.008 0.000 0.332 90 C C -0.664 174.424 174.990 0.162 0.000 1.201 90 C CA -0.608 58.534 59.018 0.207 0.000 1.803 90 C CB 0.665 28.434 27.740 0.049 0.000 2.328 90 C HN 0.946 nan 8.230 nan 0.000 0.500 91 F N -0.612 119.233 119.950 -0.176 0.000 2.711 91 F HA 0.948 5.479 4.527 0.007 0.000 0.313 91 F C -0.209 175.418 175.800 -0.289 0.000 1.141 91 F CA -0.617 57.153 58.000 -0.384 0.000 0.941 91 F CB 1.291 39.960 39.000 -0.550 0.000 1.349 91 F HN 0.950 nan 8.300 nan 0.000 0.464 92 G N -0.428 108.269 108.800 -0.171 0.000 2.519 92 G HA2 0.487 4.452 3.960 0.008 0.000 0.292 92 G HA3 0.487 4.452 3.960 0.008 0.000 0.292 92 G C -2.342 172.451 174.900 -0.178 0.000 1.507 92 G CA -0.833 44.118 45.100 -0.249 0.000 0.806 92 G HN 0.955 nan 8.290 nan 0.000 0.523 93 C N -0.184 119.020 119.300 -0.159 0.000 2.397 93 C HA 1.079 5.544 4.460 0.008 0.000 0.343 93 C C 1.036 175.896 174.990 -0.217 0.000 1.188 93 C CA 0.734 59.672 59.018 -0.134 0.000 1.992 93 C CB 0.952 28.657 27.740 -0.059 0.000 2.358 93 C HN 1.417 nan 8.230 nan 0.000 0.518 94 G N 0.837 109.542 108.800 -0.158 0.000 2.664 94 G HA2 0.584 4.548 3.960 0.008 0.000 0.303 94 G HA3 0.584 4.548 3.960 0.008 0.000 0.303 94 G C -2.394 172.561 174.900 0.091 0.000 1.243 94 G CA 0.009 45.016 45.100 -0.155 0.000 0.826 94 G HN 0.563 nan 8.290 nan 0.000 0.498 95 D N -0.829 119.721 120.400 0.251 0.000 2.890 95 D HA 0.371 5.015 4.640 0.008 0.000 0.233 95 D C 1.143 177.638 176.300 0.324 0.000 1.306 95 D CA 0.125 54.294 54.000 0.280 0.000 0.929 95 D CB 1.921 42.876 40.800 0.258 0.000 1.512 95 D HN 0.397 nan 8.370 nan 0.000 0.568 96 S N 1.374 117.041 115.700 -0.054 0.000 2.603 96 S HA -0.117 4.357 4.470 0.008 0.000 0.229 96 S C 1.563 176.064 174.600 -0.165 0.000 0.972 96 S CA 0.900 58.880 58.200 -0.367 0.000 0.935 96 S CB -0.268 62.501 63.200 -0.719 0.000 0.769 96 S HN 0.362 nan 8.310 nan 0.000 0.536 97 S N -0.532 115.106 115.700 -0.104 0.000 2.527 97 S HA 0.179 4.654 4.470 0.008 0.000 0.222 97 S C 0.108 174.513 174.600 -0.325 0.000 0.985 97 S CA -0.562 57.508 58.200 -0.216 0.000 0.921 97 S CB -0.576 62.472 63.200 -0.252 0.000 0.772 97 S HN 0.550 nan 8.310 nan 0.000 0.529 98 Y N 1.888 122.157 120.300 -0.051 0.000 2.335 98 Y HA 0.412 4.967 4.550 0.008 0.000 0.323 98 Y C 1.616 177.466 175.900 -0.083 0.000 1.224 98 Y CA -0.677 57.391 58.100 -0.052 0.000 1.241 98 Y CB 0.933 39.382 38.460 -0.019 0.000 1.235 98 Y HN 0.157 nan 8.280 nan 0.000 0.492 99 E N 1.458 121.640 120.200 -0.030 0.000 2.031 99 E HA -0.205 4.150 4.350 0.008 0.000 0.193 99 E C -0.474 175.979 176.600 -0.246 0.000 0.994 99 E CA 1.250 57.495 56.400 -0.258 0.000 0.800 99 E CB -0.104 29.282 29.700 -0.524 0.000 0.752 99 E HN 0.630 nan 8.360 nan 0.000 0.447 100 Y N 0.794 121.167 120.300 0.123 0.000 2.714 100 Y HA 0.180 4.735 4.550 0.008 0.000 0.333 100 Y C -0.506 175.448 175.900 0.090 0.000 1.220 100 Y CA -0.981 57.163 58.100 0.073 0.000 1.513 100 Y CB -0.464 38.000 38.460 0.007 0.000 1.435 100 Y HN 0.041 nan 8.280 nan 0.000 0.489 101 F N 1.920 121.915 119.950 0.076 0.000 2.533 101 F HA 0.210 4.742 4.527 0.008 0.000 0.378 101 F C 0.716 176.511 175.800 -0.009 0.000 1.070 101 F CA -0.734 57.280 58.000 0.024 0.000 1.172 101 F CB -0.055 38.950 39.000 0.009 0.000 1.085 101 F HN 0.618 nan 8.300 nan 0.000 0.552 102 C N 4.813 123.769 119.300 -0.573 0.000 4.268 102 C HA -0.205 4.260 4.460 0.008 0.000 0.299 102 C C 2.106 176.894 174.990 -0.337 0.000 1.429 102 C CA 0.670 59.333 59.018 -0.591 0.000 2.018 102 C CB -2.474 24.734 27.740 -0.886 0.000 1.277 102 C HN 1.182 nan 8.230 nan 0.000 0.767 103 G N -0.044 108.644 108.800 -0.187 0.000 2.462 103 G HA2 0.042 4.006 3.960 0.008 0.000 0.220 103 G HA3 0.042 4.006 3.960 0.008 0.000 0.220 103 G C 1.582 176.367 174.900 -0.191 0.000 1.121 103 G CA 0.982 46.008 45.100 -0.123 0.000 0.758 103 G HN 1.097 nan 8.290 nan 0.000 0.559 104 A N 0.177 122.852 122.820 -0.242 0.000 1.972 104 A HA 0.086 4.410 4.320 0.008 0.000 0.219 104 A C 2.576 180.001 177.584 -0.265 0.000 1.169 104 A CA 1.697 53.564 52.037 -0.284 0.000 0.635 104 A CB -0.429 18.380 19.000 -0.318 0.000 0.810 104 A HN 0.259 nan 8.150 nan 0.000 0.446 105 V N 0.643 120.406 119.914 -0.251 0.000 2.295 105 V HA -0.247 3.877 4.120 0.008 0.000 0.246 105 V C 2.144 178.173 176.094 -0.109 0.000 1.049 105 V CA 2.217 64.397 62.300 -0.201 0.000 1.024 105 V CB -0.774 30.921 31.823 -0.213 0.000 0.648 105 V HN 0.517 nan 8.190 nan 0.000 0.447 106 D N 0.513 120.854 120.400 -0.099 0.000 2.117 106 D HA -0.137 4.508 4.640 0.008 0.000 0.197 106 D C 2.250 178.543 176.300 -0.011 0.000 0.987 106 D CA 1.693 55.669 54.000 -0.041 0.000 0.829 106 D CB -0.211 40.566 40.800 -0.038 0.000 0.961 106 D HN 0.456 nan 8.370 nan 0.000 0.460 107 A N 0.901 123.693 122.820 -0.047 0.000 1.902 107 A HA -0.137 4.187 4.320 0.008 0.000 0.217 107 A C 2.380 180.078 177.584 0.189 0.000 1.181 107 A CA 0.929 52.972 52.037 0.010 0.000 0.623 107 A CB -0.669 18.230 19.000 -0.168 0.000 0.818 107 A HN 0.175 nan 8.150 nan 0.000 0.443 108 I N -0.687 119.963 120.570 0.134 0.000 2.252 108 I HA -0.222 3.953 4.170 0.008 0.000 0.245 108 I C 2.511 178.743 176.117 0.191 0.000 1.102 108 I CA 1.421 62.886 61.300 0.274 0.000 1.385 108 I CB -0.438 37.645 38.000 0.138 0.000 1.064 108 I HN 0.399 nan 8.210 nan 0.000 0.414 109 E N 0.520 120.784 120.200 0.107 0.000 2.077 109 E HA -0.265 4.089 4.350 0.008 0.000 0.193 109 E C 2.146 178.803 176.600 0.094 0.000 0.989 109 E CA 1.151 57.607 56.400 0.094 0.000 0.800 109 E CB -0.093 29.648 29.700 0.067 0.000 0.746 109 E HN 0.413 nan 8.360 nan 0.000 0.452 110 E N 1.093 121.349 120.200 0.093 0.000 2.051 110 E HA -0.240 4.114 4.350 0.008 0.000 0.192 110 E C 2.076 178.727 176.600 0.085 0.000 0.991 110 E CA 1.116 57.565 56.400 0.082 0.000 0.799 110 E CB 0.040 29.787 29.700 0.077 0.000 0.748 110 E HN 0.035 nan 8.360 nan 0.000 0.449 111 K N 0.035 120.505 120.400 0.117 0.000 2.057 111 K HA -0.138 4.186 4.320 0.008 0.000 0.206 111 K C 2.225 178.845 176.600 0.035 0.000 1.050 111 K CA 0.639 56.953 56.287 0.044 0.000 0.935 111 K CB -0.017 32.454 32.500 -0.049 0.000 0.715 111 K HN 0.052 nan 8.250 nan 0.000 0.439 112 L N 1.837 123.110 121.223 0.082 0.000 2.042 112 L HA -0.152 4.193 4.340 0.008 0.000 0.210 112 L C 2.023 178.935 176.870 0.069 0.000 1.076 112 L CA 1.753 56.648 54.840 0.091 0.000 0.749 112 L CB -0.710 41.423 42.059 0.124 0.000 0.893 112 L HN 0.163 nan 8.230 nan 0.000 0.432 113 K N -0.662 119.776 120.400 0.063 0.000 2.057 113 K HA -0.144 4.180 4.320 0.008 0.000 0.207 113 K C 1.772 178.394 176.600 0.036 0.000 1.049 113 K CA 1.295 57.612 56.287 0.050 0.000 0.931 113 K CB -0.093 32.436 32.500 0.048 0.000 0.714 113 K HN 0.296 nan 8.250 nan 0.000 0.440 114 N N 0.769 119.486 118.700 0.029 0.000 2.364 114 N HA -0.106 4.638 4.740 0.008 0.000 0.183 114 N C 1.292 176.806 175.510 0.007 0.000 1.022 114 N CA 0.930 53.988 53.050 0.014 0.000 0.883 114 N CB 0.049 38.539 38.487 0.005 0.000 0.965 114 N HN 0.191 nan 8.380 nan 0.000 0.438 115 L N -0.910 120.319 121.223 0.010 0.000 2.592 115 L HA 0.226 4.570 4.340 0.008 0.000 0.227 115 L C 1.025 177.909 176.870 0.024 0.000 1.127 115 L CA 0.098 54.943 54.840 0.007 0.000 0.884 115 L CB -0.084 41.976 42.059 0.001 0.000 1.065 115 L HN 0.147 nan 8.230 nan 0.000 0.457 116 G N 0.431 109.249 108.800 0.031 0.000 2.132 116 G HA2 -0.235 3.730 3.960 0.008 0.000 0.234 116 G HA3 -0.235 3.730 3.960 0.008 0.000 0.234 116 G C 0.354 175.283 174.900 0.049 0.000 0.989 116 G CA 0.045 45.166 45.100 0.036 0.000 0.676 116 G HN 0.470 nan 8.290 nan 0.000 0.522 117 A N -0.382 122.476 122.820 0.063 0.000 2.313 117 A HA 0.683 5.008 4.320 0.008 0.000 0.261 117 A C 0.471 178.089 177.584 0.057 0.000 1.090 117 A CA 0.337 52.419 52.037 0.075 0.000 0.807 117 A CB 0.548 19.607 19.000 0.099 0.000 1.055 117 A HN 0.575 nan 8.150 nan 0.000 0.492 118 E N 1.467 121.698 120.200 0.050 0.000 2.073 118 E HA 0.324 4.679 4.350 0.008 0.000 0.269 118 E C -0.897 175.725 176.600 0.037 0.000 0.917 118 E CA -0.590 55.833 56.400 0.038 0.000 0.757 118 E CB 0.369 30.087 29.700 0.030 0.000 1.111 118 E HN 0.487 nan 8.360 nan 0.000 0.410 119 I N 5.920 126.516 120.570 0.042 0.000 2.406 119 I HA -0.038 4.136 4.170 0.008 0.000 0.293 119 I C 1.329 177.463 176.117 0.029 0.000 1.101 119 I CA 0.205 61.534 61.300 0.049 0.000 1.334 119 I CB 0.830 38.868 38.000 0.064 0.000 1.421 119 I HN 0.516 nan 8.210 nan 0.000 0.513 120 V N 5.684 125.604 119.914 0.010 0.000 2.719 120 V HA -0.106 4.018 4.120 0.008 0.000 0.252 120 V C 0.777 176.844 176.094 -0.045 0.000 1.065 120 V CA 1.342 63.626 62.300 -0.027 0.000 1.086 120 V CB -0.219 31.570 31.823 -0.055 0.000 0.700 120 V HN 0.829 nan 8.190 nan 0.000 0.467 121 Q N -1.059 118.730 119.800 -0.019 0.000 2.472 121 Q HA 0.309 4.654 4.340 0.008 0.000 0.281 121 Q C -1.493 174.586 176.000 0.131 0.000 0.997 121 Q CA -0.643 55.157 55.803 -0.005 0.000 0.828 121 Q CB 1.673 30.297 28.738 -0.190 0.000 1.443 121 Q HN 0.158 nan 8.270 nan 0.000 0.390 122 D N 0.746 121.247 120.400 0.168 0.000 2.423 122 D HA 0.348 4.993 4.640 0.008 0.000 0.238 122 D C 0.136 176.654 176.300 0.364 0.000 1.142 122 D CA 0.746 54.869 54.000 0.204 0.000 0.884 122 D CB 0.718 41.613 40.800 0.159 0.000 1.199 122 D HN 0.645 nan 8.370 nan 0.000 0.438 123 G N 0.830 109.776 108.800 0.243 0.000 2.484 123 G HA2 0.244 4.208 3.960 0.008 0.000 0.235 123 G HA3 0.244 4.208 3.960 0.008 0.000 0.235 123 G C -0.315 174.573 174.900 -0.020 0.000 1.282 123 G CA -0.386 44.821 45.100 0.178 0.000 0.857 123 G HN 0.383 nan 8.290 nan 0.000 0.571 124 L N 1.472 122.431 121.223 -0.440 0.000 2.265 124 L HA 0.507 4.851 4.340 0.008 0.000 0.288 124 L C 0.389 177.041 176.870 -0.362 0.000 1.058 124 L CA -0.424 54.003 54.840 -0.688 0.000 0.809 124 L CB 0.640 41.797 42.059 -1.504 0.000 1.179 124 L HN 0.506 nan 8.230 nan 0.000 0.429 125 R N 6.455 126.817 120.500 -0.231 0.000 2.337 125 R HA 0.541 4.886 4.340 0.008 0.000 0.319 125 R C -0.990 175.256 176.300 -0.090 0.000 0.954 125 R CA -0.499 55.460 56.100 -0.235 0.000 0.840 125 R CB 1.178 31.304 30.300 -0.290 0.000 1.164 125 R HN 0.620 nan 8.270 nan 0.000 0.472 126 I N 1.876 122.391 120.570 -0.091 0.000 2.359 126 I HA 0.151 4.325 4.170 0.008 0.000 0.294 126 I C -0.168 176.033 176.117 0.140 0.000 0.987 126 I CA -0.570 60.744 61.300 0.024 0.000 1.225 126 I CB 1.478 39.469 38.000 -0.014 0.000 1.366 126 I HN 0.404 nan 8.210 nan 0.000 0.466 127 D N 4.971 125.496 120.400 0.209 0.000 2.280 127 D HA 0.561 5.206 4.640 0.008 0.000 0.236 127 D C 0.371 176.715 176.300 0.074 0.000 1.082 127 D CA 0.697 54.823 54.000 0.210 0.000 0.834 127 D CB 1.370 42.223 40.800 0.087 0.000 1.100 127 D HN 0.803 nan 8.370 nan 0.000 0.486 128 G N 3.923 112.756 108.800 0.055 0.000 2.542 128 G HA2 -0.218 3.747 3.960 0.008 0.000 0.235 128 G HA3 -0.218 3.747 3.960 0.008 0.000 0.235 128 G C -0.339 174.559 174.900 -0.003 0.000 1.286 128 G CA -0.222 44.886 45.100 0.013 0.000 0.904 128 G HN 0.644 nan 8.290 nan 0.000 0.577 129 D N 1.872 122.257 120.400 -0.024 0.000 2.358 129 D HA 0.379 5.024 4.640 0.008 0.000 0.258 129 D C 0.017 176.282 176.300 -0.058 0.000 1.223 129 D CA -1.265 52.701 54.000 -0.056 0.000 0.886 129 D CB 1.195 41.950 40.800 -0.075 0.000 1.120 129 D HN 0.120 nan 8.370 nan 0.000 0.482 130 P HA -0.106 nan 4.420 nan 0.000 0.220 130 P C 1.054 178.340 177.300 -0.023 0.000 1.148 130 P CA 0.726 63.834 63.100 0.013 0.000 0.803 130 P CB 0.359 32.145 31.700 0.144 0.000 0.782 131 R N 0.211 120.537 120.500 -0.290 0.000 2.152 131 R HA -0.014 4.330 4.340 0.008 0.000 0.232 131 R C 2.307 178.560 176.300 -0.078 0.000 1.117 131 R CA 1.422 57.334 56.100 -0.315 0.000 0.981 131 R CB -0.797 29.227 30.300 -0.460 0.000 0.870 131 R HN 0.163 nan 8.270 nan 0.000 0.451 132 A N 0.304 123.088 122.820 -0.060 0.000 2.169 132 A HA 0.207 4.531 4.320 0.008 0.000 0.212 132 A C 1.646 179.232 177.584 0.004 0.000 1.153 132 A CA 0.927 52.950 52.037 -0.024 0.000 0.756 132 A CB 0.170 19.152 19.000 -0.030 0.000 0.813 132 A HN 0.296 nan 8.150 nan 0.000 0.471 133 A N -0.819 122.014 122.820 0.021 0.000 2.574 133 A HA 0.355 4.680 4.320 0.008 0.000 0.283 133 A C 1.548 179.165 177.584 0.055 0.000 1.270 133 A CA 0.161 52.218 52.037 0.033 0.000 0.945 133 A CB -0.431 18.585 19.000 0.028 0.000 1.127 133 A HN 0.437 nan 8.150 nan 0.000 0.522 134 R N 0.380 120.927 120.500 0.078 0.000 2.117 134 R HA -0.186 4.159 4.340 0.008 0.000 0.243 134 R C 0.916 177.245 176.300 0.049 0.000 1.143 134 R CA 2.087 58.242 56.100 0.092 0.000 0.968 134 R CB -0.086 30.286 30.300 0.121 0.000 0.863 134 R HN 0.447 nan 8.270 nan 0.000 0.444 135 D N 0.367 120.790 120.400 0.037 0.000 2.144 135 D HA -0.138 4.507 4.640 0.008 0.000 0.200 135 D C 1.341 177.664 176.300 0.039 0.000 0.978 135 D CA 1.159 55.175 54.000 0.028 0.000 0.833 135 D CB -0.268 40.543 40.800 0.019 0.000 0.961 135 D HN 0.280 nan 8.370 nan 0.000 0.470 136 D N 0.433 120.859 120.400 0.043 0.000 2.117 136 D HA -0.081 4.564 4.640 0.008 0.000 0.197 136 D C 2.341 178.687 176.300 0.077 0.000 0.987 136 D CA 0.402 54.437 54.000 0.058 0.000 0.829 136 D CB -0.235 40.587 40.800 0.038 0.000 0.961 136 D HN 0.289 nan 8.370 nan 0.000 0.460 137 I N 0.511 121.106 120.570 0.041 0.000 2.142 137 I HA -0.231 3.944 4.170 0.008 0.000 0.240 137 I C 2.512 178.683 176.117 0.090 0.000 1.078 137 I CA 0.665 61.980 61.300 0.025 0.000 1.343 137 I CB -0.314 37.663 38.000 -0.039 0.000 1.046 137 I HN -0.125 nan 8.210 nan 0.000 0.405 138 V N 1.174 121.120 119.914 0.053 0.000 2.287 138 V HA -0.250 3.875 4.120 0.008 0.000 0.248 138 V C 2.583 178.736 176.094 0.097 0.000 1.053 138 V CA 2.322 64.652 62.300 0.050 0.000 1.027 138 V CB -1.421 30.413 31.823 0.017 0.000 0.646 138 V HN 0.604 nan 8.190 nan 0.000 0.447 139 G N -1.769 107.093 108.800 0.103 0.000 2.418 139 G HA2 -0.323 3.642 3.960 0.008 0.000 0.217 139 G HA3 -0.323 3.642 3.960 0.008 0.000 0.217 139 G C 1.380 176.400 174.900 0.200 0.000 1.158 139 G CA 0.751 45.925 45.100 0.123 0.000 0.771 139 G HN 0.639 nan 8.290 nan 0.000 0.545 140 W N 1.710 123.018 121.300 0.013 0.000 2.381 140 W HA 0.096 4.760 4.660 0.007 0.000 0.301 140 W C 2.732 179.235 176.519 -0.027 0.000 1.205 140 W CA 2.077 59.420 57.345 -0.003 0.000 1.285 140 W CB -0.109 29.338 29.460 -0.021 0.000 1.133 140 W HN 0.243 nan 8.180 nan 0.000 0.521 141 A N -0.522 122.400 122.820 0.171 0.000 1.908 141 A HA -0.320 4.005 4.320 0.008 0.000 0.218 141 A C 2.119 179.611 177.584 -0.153 0.000 1.181 141 A CA 1.992 53.998 52.037 -0.052 0.000 0.627 141 A CB -1.590 17.422 19.000 0.019 0.000 0.818 141 A HN 0.635 nan 8.150 nan 0.000 0.445 142 H N -0.114 118.889 119.070 -0.113 0.000 2.353 142 H HA -0.130 4.431 4.556 0.007 0.000 0.300 142 H C 1.127 176.372 175.328 -0.137 0.000 1.090 142 H CA 1.826 57.814 56.048 -0.100 0.000 1.327 142 H CB -0.061 29.673 29.762 -0.046 0.000 1.383 142 H HN 0.408 nan 8.280 nan 0.000 0.508 143 D N 0.515 120.810 120.400 -0.176 0.000 2.183 143 D HA -0.115 4.530 4.640 0.008 0.000 0.203 143 D C 2.378 178.459 176.300 -0.364 0.000 0.969 143 D CA 1.210 55.066 54.000 -0.238 0.000 0.842 143 D CB -0.165 40.539 40.800 -0.160 0.000 0.957 143 D HN 0.448 nan 8.370 nan 0.000 0.484 144 V N -0.328 119.272 119.914 -0.523 0.000 2.427 144 V HA -0.125 4.000 4.120 0.008 0.000 0.248 144 V C 2.182 178.074 176.094 -0.337 0.000 1.051 144 V CA 1.058 63.042 62.300 -0.527 0.000 1.048 144 V CB -0.526 30.849 31.823 -0.746 0.000 0.666 144 V HN -0.033 nan 8.190 nan 0.000 0.456 145 R N 1.172 121.476 120.500 -0.325 0.000 2.105 145 R HA -0.072 4.272 4.340 0.008 0.000 0.239 145 R C 2.375 178.588 176.300 -0.144 0.000 1.135 145 R CA 1.592 57.569 56.100 -0.204 0.000 0.967 145 R CB -0.942 29.232 30.300 -0.210 0.000 0.861 145 R HN 0.663 nan 8.270 nan 0.000 0.442 146 G N -0.247 108.419 108.800 -0.223 0.000 2.679 146 G HA2 -0.047 3.918 3.960 0.008 0.000 0.212 146 G HA3 -0.047 3.918 3.960 0.008 0.000 0.212 146 G C 1.112 175.945 174.900 -0.111 0.000 1.137 146 G CA 0.546 45.546 45.100 -0.168 0.000 0.787 146 G HN 0.374 nan 8.290 nan 0.000 0.534 147 A N -0.614 122.137 122.820 -0.115 0.000 2.303 147 A HA 0.591 4.916 4.320 0.008 0.000 0.217 147 A C 0.678 178.230 177.584 -0.052 0.000 1.205 147 A CA -0.081 51.907 52.037 -0.082 0.000 0.875 147 A CB 0.260 19.200 19.000 -0.101 0.000 0.910 147 A HN 0.210 nan 8.150 nan 0.000 0.501 148 I N 0.000 120.547 120.570 -0.039 0.000 2.984 148 I HA 0.000 4.175 4.170 0.008 0.000 0.288 148 I CA 0.000 61.301 61.300 0.003 0.000 1.566 148 I CB 0.000 38.039 38.000 0.065 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494