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 2d2m_1_C DATA FIRST_RESID 2 DATA SEQUENCE SCcSSEDRAN VMHNWDAAWS AAYSDRRVAL AQAVFASLFS RDAAAQGLFS DATA SEQUENCE GVSADNPDSA DFRAHCVRVV NGLDVAINML NDPAVLNEQL AHLSAQHQAR DATA SEQUENCE AGVAAAHFDV MAEAFAEVMP QVSSCFSSDS WNRcFARIAN GISAGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 C N 3.517 122.804 119.300 -0.022 0.000 2.464 3 C HA 0.661 5.121 4.460 0.000 0.000 0.370 3 C C 1.345 176.314 174.990 -0.035 0.000 1.267 3 C CA -0.802 58.197 59.018 -0.031 0.000 1.781 3 C CB -0.712 27.012 27.740 -0.027 0.000 2.431 3 C HN 0.744 nan 8.230 nan 0.000 0.556 4 c N 6.848 125.418 118.600 -0.050 0.000 2.423 4 c HA 0.343 4.913 4.570 0.000 0.000 0.378 4 c C 1.347 175.407 174.090 -0.051 0.000 1.068 4 c CA -0.227 56.067 56.329 -0.058 0.000 1.371 4 c CB -2.311 40.146 42.510 -0.089 0.000 1.856 4 c HN 1.049 nan 8.230 nan 0.000 0.523 5 S N 4.534 120.212 115.700 -0.036 0.000 2.617 5 S HA 0.147 4.618 4.470 0.000 0.000 0.255 5 S C 1.257 175.838 174.600 -0.031 0.000 1.318 5 S CA 0.248 58.429 58.200 -0.030 0.000 0.978 5 S CB 0.631 63.818 63.200 -0.021 0.000 0.961 5 S HN 0.788 nan 8.310 nan 0.000 0.582 6 S N 1.587 117.272 115.700 -0.026 0.000 2.345 6 S HA -0.099 4.371 4.470 0.000 0.000 0.220 6 S C 2.009 176.599 174.600 -0.016 0.000 1.031 6 S CA 1.188 59.373 58.200 -0.024 0.000 0.996 6 S CB -0.628 62.559 63.200 -0.021 0.000 0.882 6 S HN 0.861 nan 8.310 nan 0.000 0.445 7 E N 1.665 121.858 120.200 -0.011 0.000 2.265 7 E HA -0.170 4.180 4.350 0.000 0.000 0.196 7 E C 0.862 177.464 176.600 0.003 0.000 0.996 7 E CA 0.921 57.319 56.400 -0.003 0.000 0.832 7 E CB -0.436 29.263 29.700 -0.002 0.000 0.756 7 E HN 0.406 nan 8.360 nan 0.000 0.491 8 D N 1.378 121.774 120.400 -0.006 0.000 2.110 8 D HA -0.026 4.614 4.640 0.000 0.000 0.202 8 D C 2.154 178.454 176.300 0.001 0.000 0.975 8 D CA 0.873 54.870 54.000 -0.005 0.000 0.839 8 D CB -0.114 40.674 40.800 -0.020 0.000 0.996 8 D HN 0.187 nan 8.370 nan 0.000 0.464 9 R N 0.921 121.409 120.500 -0.019 0.000 2.081 9 R HA -0.015 4.326 4.340 0.000 0.000 0.235 9 R C 2.303 178.609 176.300 0.010 0.000 1.131 9 R CA 1.246 57.331 56.100 -0.025 0.000 0.960 9 R CB -0.360 29.909 30.300 -0.051 0.000 0.856 9 R HN 0.065 nan 8.270 nan 0.000 0.436 10 A N 1.674 124.501 122.820 0.011 0.000 1.865 10 A HA -0.258 4.062 4.320 0.000 0.000 0.217 10 A C 1.987 179.617 177.584 0.076 0.000 1.191 10 A CA 1.841 53.892 52.037 0.023 0.000 0.623 10 A CB -0.935 18.068 19.000 0.005 0.000 0.826 10 A HN 0.500 nan 8.150 nan 0.000 0.444 11 N N -0.651 118.096 118.700 0.079 0.000 2.166 11 N HA -0.132 4.609 4.740 0.000 0.000 0.186 11 N C 1.583 177.195 175.510 0.171 0.000 1.019 11 N CA 1.315 54.438 53.050 0.121 0.000 0.856 11 N CB -0.071 38.454 38.487 0.064 0.000 0.993 11 N HN 0.236 nan 8.380 nan 0.000 0.426 12 V N 1.123 121.131 119.914 0.158 0.000 2.379 12 V HA -0.149 3.971 4.120 0.000 0.000 0.245 12 V C 2.200 178.485 176.094 0.318 0.000 1.044 12 V CA 1.303 63.761 62.300 0.263 0.000 1.036 12 V CB -0.285 31.640 31.823 0.170 0.000 0.664 12 V HN 0.381 nan 8.190 nan 0.000 0.453 13 M N -1.064 118.657 119.600 0.202 0.000 2.267 13 M HA -0.211 4.269 4.480 0.000 0.000 0.263 13 M C 2.076 178.559 176.300 0.305 0.000 1.063 13 M CA 1.859 57.282 55.300 0.206 0.000 1.090 13 M CB -0.601 32.054 32.600 0.091 0.000 1.392 13 M HN 0.489 nan 8.290 nan 0.000 0.422 14 H N 0.318 119.486 119.070 0.163 0.000 2.307 14 H HA -0.079 4.477 4.556 0.000 0.000 0.303 14 H C 1.786 177.235 175.328 0.202 0.000 1.073 14 H CA 1.448 57.584 56.048 0.147 0.000 1.338 14 H CB 0.130 29.953 29.762 0.101 0.000 1.389 14 H HN 0.450 nan 8.280 nan 0.000 0.503 15 N N 0.084 118.964 118.700 0.300 0.000 2.060 15 N HA -0.255 4.485 4.740 0.000 0.000 0.195 15 N C 1.731 177.452 175.510 0.352 0.000 1.028 15 N CA 1.172 54.391 53.050 0.283 0.000 0.861 15 N CB -0.245 38.503 38.487 0.435 0.000 1.029 15 N HN 0.531 nan 8.380 nan 0.000 0.428 16 W N 2.172 123.632 121.300 0.266 0.000 2.800 16 W HA -0.063 4.597 4.660 0.000 0.000 0.249 16 W C 1.392 178.021 176.519 0.183 0.000 1.294 16 W CA 0.704 58.199 57.345 0.250 0.000 1.402 16 W CB -0.091 29.538 29.460 0.282 0.000 1.126 16 W HN 0.132 nan 8.180 nan 0.000 0.652 17 D N 1.145 121.719 120.400 0.290 0.000 2.097 17 D HA -0.057 4.583 4.640 0.000 0.000 0.197 17 D C 1.058 177.458 176.300 0.166 0.000 0.984 17 D CA 1.426 55.547 54.000 0.202 0.000 0.826 17 D CB -0.295 40.667 40.800 0.271 0.000 0.973 17 D HN -0.066 nan 8.370 nan 0.000 0.460 18 A N -0.980 121.924 122.820 0.139 0.000 2.249 18 A HA 0.580 4.900 4.320 0.000 0.000 0.281 18 A C 1.281 178.881 177.584 0.026 0.000 1.127 18 A CA 0.647 52.729 52.037 0.075 0.000 0.833 18 A CB 0.107 19.122 19.000 0.024 0.000 1.140 18 A HN 0.917 nan 8.150 nan 0.000 0.502 19 A N -2.221 120.587 122.820 -0.019 0.000 3.100 19 A HA -0.179 4.141 4.320 0.000 0.000 0.268 19 A C 0.189 177.702 177.584 -0.119 0.000 1.227 19 A CA 1.852 53.837 52.037 -0.087 0.000 0.967 19 A CB -2.070 16.862 19.000 -0.113 0.000 1.066 19 A HN 1.913 nan 8.150 nan 0.000 0.787 20 W N -0.256 120.889 121.300 -0.258 0.000 2.819 20 W HA 0.684 5.344 4.660 0.000 0.000 0.337 20 W C -0.677 175.764 176.519 -0.131 0.000 1.077 20 W CA -0.038 57.131 57.345 -0.293 0.000 1.226 20 W CB 1.890 31.083 29.460 -0.445 0.000 1.419 20 W HN 0.612 nan 8.180 nan 0.000 0.502 21 S N 3.181 118.344 115.700 -0.894 0.000 2.707 21 S HA 0.571 5.041 4.470 0.000 0.000 0.303 21 S C 0.361 174.659 174.600 -0.505 0.000 1.132 21 S CA 0.102 58.041 58.200 -0.434 0.000 1.046 21 S CB 1.349 64.393 63.200 -0.260 0.000 1.004 21 S HN 0.650 nan 8.310 nan 0.000 0.483 22 A N 3.946 126.811 122.820 0.075 0.000 2.208 22 A HA 0.478 4.798 4.320 0.000 0.000 0.209 22 A C 1.826 179.445 177.584 0.058 0.000 1.161 22 A CA 1.002 53.199 52.037 0.266 0.000 0.782 22 A CB -0.426 18.800 19.000 0.377 0.000 0.816 22 A HN 1.012 nan 8.150 nan 0.000 0.477 23 A N -1.261 121.558 122.820 -0.001 0.000 1.887 23 A HA 0.431 4.751 4.320 0.000 0.000 0.210 23 A C 0.401 177.786 177.584 -0.332 0.000 1.221 23 A CA 0.550 52.530 52.037 -0.095 0.000 0.635 23 A CB -0.104 18.946 19.000 0.082 0.000 0.881 23 A HN 0.382 nan 8.150 nan 0.000 0.456 24 Y N -0.257 119.969 120.300 -0.124 0.000 2.393 24 Y HA 0.368 4.918 4.550 0.000 0.000 0.341 24 Y C 1.433 177.211 175.900 -0.204 0.000 0.988 24 Y CA -0.349 57.672 58.100 -0.132 0.000 1.078 24 Y CB 1.925 40.319 38.460 -0.110 0.000 1.203 24 Y HN 0.212 nan 8.280 nan 0.000 0.453 25 S N -0.888 114.781 115.700 -0.051 0.000 2.527 25 S HA -0.132 4.338 4.470 0.000 0.000 0.222 25 S C 1.173 175.720 174.600 -0.089 0.000 0.985 25 S CA 0.818 58.951 58.200 -0.112 0.000 0.921 25 S CB -0.309 62.848 63.200 -0.071 0.000 0.772 25 S HN 0.811 nan 8.310 nan 0.000 0.529 26 D N 2.449 122.835 120.400 -0.024 0.000 2.158 26 D HA -0.251 4.389 4.640 0.000 0.000 0.197 26 D C 1.877 178.124 176.300 -0.087 0.000 0.995 26 D CA 1.407 55.385 54.000 -0.037 0.000 0.846 26 D CB -0.544 40.245 40.800 -0.019 0.000 0.941 26 D HN 0.520 nan 8.370 nan 0.000 0.456 27 R N 0.418 120.835 120.500 -0.138 0.000 2.062 27 R HA 0.061 4.401 4.340 0.000 0.000 0.226 27 R C 2.429 178.603 176.300 -0.209 0.000 1.125 27 R CA 0.549 56.542 56.100 -0.178 0.000 0.966 27 R CB 0.059 30.224 30.300 -0.224 0.000 0.861 27 R HN 0.076 nan 8.270 nan 0.000 0.433 28 R N -0.100 120.224 120.500 -0.293 0.000 2.133 28 R HA -0.137 4.203 4.340 0.000 0.000 0.247 28 R C 2.207 178.443 176.300 -0.105 0.000 1.151 28 R CA 1.734 57.676 56.100 -0.263 0.000 0.971 28 R CB -0.486 29.616 30.300 -0.331 0.000 0.866 28 R HN 0.107 nan 8.270 nan 0.000 0.447 29 V N 0.830 120.689 119.914 -0.092 0.000 2.379 29 V HA -0.194 3.926 4.120 0.000 0.000 0.245 29 V C 2.461 178.530 176.094 -0.041 0.000 1.044 29 V CA 1.824 64.095 62.300 -0.048 0.000 1.036 29 V CB -0.800 31.001 31.823 -0.036 0.000 0.664 29 V HN 0.433 nan 8.190 nan 0.000 0.453 30 A N 0.158 122.941 122.820 -0.062 0.000 1.883 30 A HA -0.244 4.076 4.320 0.000 0.000 0.217 30 A C 2.197 179.734 177.584 -0.079 0.000 1.186 30 A CA 2.350 54.350 52.037 -0.062 0.000 0.624 30 A CB -0.646 18.306 19.000 -0.079 0.000 0.822 30 A HN 0.465 nan 8.150 nan 0.000 0.444 31 L N -0.278 120.887 121.223 -0.098 0.000 1.970 31 L HA -0.086 4.254 4.340 0.000 0.000 0.212 31 L C 2.723 179.508 176.870 -0.141 0.000 1.071 31 L CA 2.475 57.248 54.840 -0.112 0.000 0.751 31 L CB -0.929 41.084 42.059 -0.078 0.000 0.889 31 L HN 0.360 nan 8.230 nan 0.000 0.432 32 A N -0.898 121.871 122.820 -0.085 0.000 1.859 32 A HA -0.325 3.995 4.320 0.000 0.000 0.217 32 A C 2.163 179.697 177.584 -0.083 0.000 1.198 32 A CA 2.233 54.196 52.037 -0.123 0.000 0.629 32 A CB -0.898 18.123 19.000 0.036 0.000 0.830 32 A HN 0.705 nan 8.150 nan 0.000 0.446 33 Q N -0.766 119.064 119.800 0.050 0.000 2.096 33 Q HA -0.225 4.116 4.340 0.000 0.000 0.208 33 Q C 2.445 178.458 176.000 0.022 0.000 0.993 33 Q CA 1.701 57.592 55.803 0.147 0.000 0.862 33 Q CB -0.493 28.316 28.738 0.118 0.000 0.915 33 Q HN 0.707 nan 8.270 nan 0.000 0.416 34 A N 0.483 123.252 122.820 -0.085 0.000 1.908 34 A HA -0.161 4.159 4.320 0.000 0.000 0.218 34 A C 2.385 179.820 177.584 -0.249 0.000 1.181 34 A CA 1.581 53.535 52.037 -0.139 0.000 0.627 34 A CB -0.774 18.134 19.000 -0.154 0.000 0.818 34 A HN 0.224 nan 8.150 nan 0.000 0.445 35 V N -1.201 118.462 119.914 -0.418 0.000 2.295 35 V HA -0.259 3.861 4.120 0.000 0.000 0.246 35 V C 2.323 178.037 176.094 -0.633 0.000 1.049 35 V CA 2.190 64.082 62.300 -0.679 0.000 1.024 35 V CB -1.065 30.032 31.823 -1.210 0.000 0.648 35 V HN 0.541 nan 8.190 nan 0.000 0.447 36 F N 0.791 120.481 119.950 -0.433 0.000 2.171 36 F HA -0.066 4.461 4.527 0.000 0.000 0.300 36 F C 2.431 177.867 175.800 -0.607 0.000 1.090 36 F CA 0.987 58.593 58.000 -0.656 0.000 1.293 36 F CB -1.284 37.409 39.000 -0.510 0.000 1.013 36 F HN 0.072 nan 8.300 nan 0.000 0.486 37 A N 0.454 123.201 122.820 -0.120 0.000 1.870 37 A HA -0.336 3.984 4.320 0.000 0.000 0.219 37 A C 2.474 180.016 177.584 -0.071 0.000 1.224 37 A CA 3.299 55.308 52.037 -0.047 0.000 0.650 37 A CB -1.529 17.450 19.000 -0.035 0.000 0.836 37 A HN 0.438 nan 8.150 nan 0.000 0.454 38 S N -0.310 115.317 115.700 -0.121 0.000 2.348 38 S HA -0.193 4.277 4.470 0.000 0.000 0.221 38 S C 1.901 176.458 174.600 -0.071 0.000 1.033 38 S CA 1.601 59.751 58.200 -0.083 0.000 1.010 38 S CB -0.993 62.142 63.200 -0.108 0.000 0.891 38 S HN 0.750 nan 8.310 nan 0.000 0.442 39 L N 1.010 122.127 121.223 -0.177 0.000 2.040 39 L HA -0.189 4.151 4.340 0.000 0.000 0.228 39 L C 2.201 179.117 176.870 0.076 0.000 1.092 39 L CA 2.248 57.012 54.840 -0.126 0.000 0.805 39 L CB -1.308 40.562 42.059 -0.314 0.000 0.905 39 L HN 0.351 nan 8.230 nan 0.000 0.443 40 F N -0.846 119.160 119.950 0.093 0.000 2.163 40 F HA -0.062 4.465 4.527 0.000 0.000 0.297 40 F C 2.991 178.824 175.800 0.055 0.000 1.094 40 F CA 1.214 59.262 58.000 0.081 0.000 1.290 40 F CB -1.706 37.330 39.000 0.060 0.000 1.017 40 F HN 0.203 nan 8.300 nan 0.000 0.483 41 S N 0.399 116.230 115.700 0.218 0.000 2.440 41 S HA -0.214 4.256 4.470 0.000 0.000 0.240 41 S C 1.781 176.442 174.600 0.102 0.000 1.014 41 S CA 1.454 59.729 58.200 0.124 0.000 0.980 41 S CB -0.372 62.868 63.200 0.067 0.000 0.775 41 S HN 0.566 nan 8.310 nan 0.000 0.499 42 R N -0.258 120.309 120.500 0.111 0.000 2.546 42 R HA 0.358 4.698 4.340 0.000 0.000 0.320 42 R C -0.707 175.671 176.300 0.130 0.000 1.021 42 R CA 0.116 56.274 56.100 0.097 0.000 1.088 42 R CB 0.127 30.470 30.300 0.072 0.000 1.278 42 R HN 0.163 nan 8.270 nan 0.000 0.557 43 D N 0.149 120.650 120.400 0.168 0.000 3.491 43 D HA 0.125 4.765 4.640 0.000 0.000 0.240 43 D C 0.686 177.105 176.300 0.197 0.000 1.487 43 D CA 0.174 54.287 54.000 0.189 0.000 0.936 43 D CB 0.564 41.508 40.800 0.239 0.000 1.451 43 D HN 0.073 nan 8.370 nan 0.000 0.678 44 A N 1.521 124.422 122.820 0.135 0.000 1.915 44 A HA -0.126 4.194 4.320 0.000 0.000 0.220 44 A C 2.378 179.989 177.584 0.045 0.000 1.198 44 A CA 2.635 54.719 52.037 0.078 0.000 0.647 44 A CB -0.754 18.272 19.000 0.043 0.000 0.825 44 A HN 0.734 nan 8.150 nan 0.000 0.456 45 A N -0.442 122.424 122.820 0.076 0.000 1.958 45 A HA 0.029 4.349 4.320 0.000 0.000 0.221 45 A C 2.517 180.153 177.584 0.086 0.000 1.178 45 A CA 2.567 54.648 52.037 0.074 0.000 0.642 45 A CB -1.100 17.965 19.000 0.108 0.000 0.816 45 A HN 1.312 nan 8.150 nan 0.000 0.453 46 A N -0.957 121.956 122.820 0.155 0.000 1.908 46 A HA -0.265 4.055 4.320 0.000 0.000 0.218 46 A C 2.156 179.811 177.584 0.119 0.000 1.181 46 A CA 1.887 54.010 52.037 0.142 0.000 0.627 46 A CB -0.675 18.481 19.000 0.260 0.000 0.818 46 A HN 0.677 nan 8.150 nan 0.000 0.445 47 Q N -0.570 119.167 119.800 -0.106 0.000 2.268 47 Q HA -0.195 4.145 4.340 0.000 0.000 0.210 47 Q C 1.914 177.748 176.000 -0.277 0.000 0.988 47 Q CA 1.701 57.068 55.803 -0.727 0.000 0.883 47 Q CB -0.569 27.553 28.738 -1.027 0.000 0.911 47 Q HN 0.638 nan 8.270 nan 0.000 0.430 48 G N 0.790 109.497 108.800 -0.154 0.000 2.422 48 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 48 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 48 G C 1.311 176.131 174.900 -0.133 0.000 1.146 48 G CA 0.713 45.741 45.100 -0.119 0.000 0.769 48 G HN 0.355 nan 8.290 nan 0.000 0.547 49 L N -0.665 120.441 121.223 -0.194 0.000 2.189 49 L HA -0.024 4.316 4.340 0.000 0.000 0.214 49 L C 1.514 178.047 176.870 -0.561 0.000 1.097 49 L CA 0.652 55.250 54.840 -0.403 0.000 0.764 49 L CB -0.301 41.389 42.059 -0.615 0.000 0.900 49 L HN 0.180 nan 8.230 nan 0.000 0.436 50 F N -1.121 118.766 119.950 -0.106 0.000 2.730 50 F HA 0.078 4.605 4.527 0.000 0.000 0.295 50 F C 2.131 177.840 175.800 -0.152 0.000 1.143 50 F CA 0.021 57.940 58.000 -0.134 0.000 1.367 50 F CB -0.490 38.454 39.000 -0.093 0.000 0.970 50 F HN 0.021 nan 8.300 nan 0.000 0.514 51 S N -0.570 115.101 115.700 -0.048 0.000 2.419 51 S HA -0.142 4.328 4.470 0.000 0.000 0.233 51 S C 2.293 176.871 174.600 -0.037 0.000 1.016 51 S CA 1.059 59.224 58.200 -0.058 0.000 0.974 51 S CB -0.912 62.246 63.200 -0.070 0.000 0.786 51 S HN 0.439 nan 8.310 nan 0.000 0.492 52 G N 0.598 109.376 108.800 -0.037 0.000 2.708 52 G HA2 0.278 4.238 3.960 0.000 0.000 0.210 52 G HA3 0.278 4.238 3.960 0.000 0.000 0.210 52 G C 0.198 175.100 174.900 0.003 0.000 1.141 52 G CA 0.554 45.641 45.100 -0.023 0.000 0.788 52 G HN 0.483 nan 8.290 nan 0.000 0.531 53 V N -0.558 119.369 119.914 0.021 0.000 2.925 53 V HA 0.272 4.392 4.120 0.000 0.000 0.311 53 V C 0.339 176.469 176.094 0.060 0.000 1.104 53 V CA -0.762 61.584 62.300 0.077 0.000 0.954 53 V CB 2.032 33.916 31.823 0.102 0.000 1.022 53 V HN -0.005 nan 8.190 nan 0.000 0.427 54 S N 2.470 118.213 115.700 0.072 0.000 3.612 54 S HA 0.043 4.513 4.470 0.000 0.000 0.214 54 S C 1.672 176.118 174.600 -0.257 0.000 1.178 54 S CA 0.456 58.633 58.200 -0.037 0.000 1.121 54 S CB -0.417 62.789 63.200 0.009 0.000 1.344 54 S HN 0.942 nan 8.310 nan 0.000 0.447 55 A N 1.815 124.417 122.820 -0.364 0.000 1.917 55 A HA -0.208 4.112 4.320 0.000 0.000 0.219 55 A C 1.764 178.973 177.584 -0.625 0.000 1.182 55 A CA 1.840 53.388 52.037 -0.816 0.000 0.633 55 A CB -0.583 18.142 19.000 -0.458 0.000 0.819 55 A HN 0.493 nan 8.150 nan 0.000 0.448 56 D N -0.687 119.498 120.400 -0.358 0.000 2.228 56 D HA -0.121 4.519 4.640 0.000 0.000 0.203 56 D C 0.915 177.080 176.300 -0.224 0.000 0.988 56 D CA 1.368 55.218 54.000 -0.249 0.000 0.864 56 D CB -0.248 40.453 40.800 -0.164 0.000 0.928 56 D HN 0.669 nan 8.370 nan 0.000 0.469 57 N N -0.733 117.813 118.700 -0.255 0.000 2.804 57 N HA 0.119 4.859 4.740 0.000 0.000 0.251 57 N C -2.248 173.137 175.510 -0.208 0.000 1.250 57 N CA -1.730 51.217 53.050 -0.171 0.000 0.820 57 N CB 1.202 39.638 38.487 -0.084 0.000 1.156 57 N HN -0.257 nan 8.380 nan 0.000 0.512 58 P HA -0.184 nan 4.420 nan 0.000 0.216 58 P C 0.540 177.969 177.300 0.215 0.000 1.157 58 P CA 1.193 64.238 63.100 -0.093 0.000 0.880 58 P CB 0.181 31.892 31.700 0.019 0.000 0.791 59 D N -0.505 119.951 120.400 0.092 0.000 2.370 59 D HA -0.030 4.610 4.640 0.000 0.000 0.256 59 D C -0.256 176.096 176.300 0.087 0.000 1.197 59 D CA 0.138 54.193 54.000 0.091 0.000 0.922 59 D CB -0.656 40.170 40.800 0.044 0.000 0.911 59 D HN 0.145 nan 8.370 nan 0.000 0.517 60 S N -1.856 113.918 115.700 0.123 0.000 2.509 60 S HA 0.657 5.127 4.470 0.000 0.000 0.297 60 S C 1.412 176.092 174.600 0.134 0.000 1.118 60 S CA -0.323 57.938 58.200 0.102 0.000 1.074 60 S CB 2.037 65.279 63.200 0.070 0.000 1.038 60 S HN 0.036 nan 8.310 nan 0.000 0.498 61 A N 2.488 125.360 122.820 0.087 0.000 1.881 61 A HA -0.247 4.073 4.320 0.000 0.000 0.219 61 A C 1.769 179.411 177.584 0.096 0.000 1.215 61 A CA 2.556 54.638 52.037 0.076 0.000 0.648 61 A CB -1.764 17.267 19.000 0.052 0.000 0.832 61 A HN 1.018 nan 8.150 nan 0.000 0.455 62 D N -1.877 118.583 120.400 0.102 0.000 2.170 62 D HA -0.219 4.421 4.640 0.000 0.000 0.193 62 D C 1.582 177.988 176.300 0.177 0.000 1.004 62 D CA 1.966 56.035 54.000 0.115 0.000 0.860 62 D CB -0.220 40.639 40.800 0.098 0.000 0.931 62 D HN 0.535 nan 8.370 nan 0.000 0.448 63 F N 0.170 120.131 119.950 0.020 0.000 2.123 63 F HA 0.084 4.611 4.527 0.000 0.000 0.289 63 F C 2.401 178.232 175.800 0.052 0.000 1.099 63 F CA 0.591 58.600 58.000 0.016 0.000 1.234 63 F CB -0.002 38.983 39.000 -0.024 0.000 1.034 63 F HN -0.227 nan 8.300 nan 0.000 0.479 64 R N 0.549 121.065 120.500 0.027 0.000 2.170 64 R HA -0.189 4.151 4.340 0.000 0.000 0.242 64 R C 2.234 178.491 176.300 -0.072 0.000 1.145 64 R CA 1.178 57.237 56.100 -0.068 0.000 0.984 64 R CB -0.794 29.522 30.300 0.026 0.000 0.869 64 R HN 0.395 nan 8.270 nan 0.000 0.455 65 A N 0.190 123.004 122.820 -0.011 0.000 1.898 65 A HA -0.220 4.100 4.320 0.000 0.000 0.216 65 A C 1.959 179.547 177.584 0.006 0.000 1.181 65 A CA 1.732 53.778 52.037 0.015 0.000 0.620 65 A CB -0.618 18.413 19.000 0.052 0.000 0.819 65 A HN 0.449 nan 8.150 nan 0.000 0.442 66 H N -0.777 118.221 119.070 -0.121 0.000 2.387 66 H HA -0.132 4.424 4.556 0.000 0.000 0.299 66 H C 1.950 177.205 175.328 -0.122 0.000 1.090 66 H CA 1.916 57.890 56.048 -0.124 0.000 1.332 66 H CB -0.601 29.034 29.762 -0.212 0.000 1.386 66 H HN 0.430 nan 8.280 nan 0.000 0.516 67 C N -0.689 118.434 119.300 -0.296 0.000 2.413 67 C HA -0.146 4.314 4.460 0.000 0.000 0.277 67 C C 2.927 177.891 174.990 -0.043 0.000 1.228 67 C CA 1.065 59.994 59.018 -0.148 0.000 1.731 67 C CB -0.996 26.663 27.740 -0.134 0.000 2.042 67 C HN 0.496 nan 8.230 nan 0.000 0.468 68 V N 0.982 120.878 119.914 -0.031 0.000 2.278 68 V HA -0.310 3.811 4.120 0.000 0.000 0.251 68 V C 2.558 178.694 176.094 0.069 0.000 1.062 68 V CA 2.246 64.566 62.300 0.034 0.000 1.038 68 V CB -0.720 31.116 31.823 0.023 0.000 0.646 68 V HN 0.518 nan 8.190 nan 0.000 0.447 69 R N -0.592 119.916 120.500 0.013 0.000 2.094 69 R HA -0.175 4.165 4.340 0.000 0.000 0.239 69 R C 2.176 178.517 176.300 0.069 0.000 1.137 69 R CA 1.895 58.017 56.100 0.036 0.000 0.943 69 R CB -0.783 29.518 30.300 0.002 0.000 0.850 69 R HN 0.442 nan 8.270 nan 0.000 0.433 70 V N 0.405 120.324 119.914 0.008 0.000 2.223 70 V HA -0.230 3.890 4.120 0.000 0.000 0.244 70 V C 2.382 178.622 176.094 0.244 0.000 1.045 70 V CA 1.824 64.200 62.300 0.128 0.000 1.000 70 V CB -0.534 31.374 31.823 0.142 0.000 0.635 70 V HN 0.142 nan 8.190 nan 0.000 0.445 71 V N 1.031 121.123 119.914 0.296 0.000 2.370 71 V HA -0.357 3.763 4.120 0.000 0.000 0.252 71 V C 2.348 178.781 176.094 0.566 0.000 1.068 71 V CA 2.715 65.319 62.300 0.507 0.000 1.061 71 V CB -1.099 30.979 31.823 0.424 0.000 0.656 71 V HN 0.749 nan 8.190 nan 0.000 0.455 72 N N 0.544 119.482 118.700 0.396 0.000 2.135 72 N HA -0.065 4.675 4.740 0.000 0.000 0.186 72 N C 1.884 177.520 175.510 0.211 0.000 1.027 72 N CA 1.605 54.871 53.050 0.359 0.000 0.849 72 N CB -0.561 38.079 38.487 0.255 0.000 1.002 72 N HN 0.350 nan 8.380 nan 0.000 0.425 73 G N 0.924 109.823 108.800 0.165 0.000 2.440 73 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 73 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 73 G C 1.494 176.400 174.900 0.010 0.000 1.154 73 G CA 0.638 45.797 45.100 0.098 0.000 0.767 73 G HN 0.358 nan 8.290 nan 0.000 0.552 74 L N 0.300 121.526 121.223 0.006 0.000 2.093 74 L HA -0.048 4.293 4.340 0.000 0.000 0.208 74 L C 2.516 179.158 176.870 -0.381 0.000 1.085 74 L CA 2.173 56.880 54.840 -0.222 0.000 0.755 74 L CB -0.304 41.620 42.059 -0.225 0.000 0.904 74 L HN 0.336 nan 8.230 nan 0.000 0.435 75 D N -1.086 119.210 120.400 -0.173 0.000 2.178 75 D HA -0.163 4.477 4.640 0.000 0.000 0.202 75 D C 2.024 178.205 176.300 -0.199 0.000 0.974 75 D CA 0.877 54.741 54.000 -0.227 0.000 0.841 75 D CB 0.253 41.026 40.800 -0.045 0.000 0.953 75 D HN 0.136 nan 8.370 nan 0.000 0.478 76 V N 0.353 120.205 119.914 -0.102 0.000 2.548 76 V HA -0.073 4.047 4.120 0.000 0.000 0.249 76 V C 2.417 178.433 176.094 -0.130 0.000 1.055 76 V CA 1.541 63.792 62.300 -0.082 0.000 1.065 76 V CB -0.483 31.327 31.823 -0.022 0.000 0.681 76 V HN 0.361 nan 8.190 nan 0.000 0.462 77 A N -0.235 122.476 122.820 -0.182 0.000 1.903 77 A HA -0.008 4.312 4.320 0.000 0.000 0.213 77 A C 2.143 179.567 177.584 -0.267 0.000 1.185 77 A CA 1.057 52.967 52.037 -0.212 0.000 0.628 77 A CB -0.398 18.453 19.000 -0.247 0.000 0.830 77 A HN 0.437 nan 8.150 nan 0.000 0.446 78 I N 0.238 120.587 120.570 -0.368 0.000 2.335 78 I HA -0.272 3.898 4.170 0.000 0.000 0.251 78 I C 1.668 177.640 176.117 -0.242 0.000 1.129 78 I CA 1.447 62.512 61.300 -0.392 0.000 1.402 78 I CB -0.372 37.245 38.000 -0.639 0.000 1.069 78 I HN 0.337 nan 8.210 nan 0.000 0.424 79 N N 0.086 118.668 118.700 -0.197 0.000 2.463 79 N HA 0.014 4.754 4.740 0.000 0.000 0.181 79 N C 1.563 177.011 175.510 -0.103 0.000 1.078 79 N CA 0.704 53.680 53.050 -0.123 0.000 0.902 79 N CB 0.052 38.479 38.487 -0.101 0.000 0.970 79 N HN 0.316 nan 8.380 nan 0.000 0.451 80 M N -0.697 118.831 119.600 -0.120 0.000 2.509 80 M HA 0.112 4.592 4.480 0.000 0.000 0.250 80 M C 0.859 177.096 176.300 -0.104 0.000 1.132 80 M CA 0.129 55.369 55.300 -0.100 0.000 1.080 80 M CB 0.185 32.725 32.600 -0.100 0.000 1.408 80 M HN 0.042 nan 8.290 nan 0.000 0.484 81 L N 1.330 122.477 121.223 -0.128 0.000 2.357 81 L HA -0.218 4.122 4.340 0.000 0.000 0.220 81 L C 1.303 178.118 176.870 -0.091 0.000 1.123 81 L CA 1.832 56.597 54.840 -0.126 0.000 0.782 81 L CB -1.033 40.938 42.059 -0.147 0.000 0.910 81 L HN 0.405 nan 8.230 nan 0.000 0.442 82 N N -2.037 116.618 118.700 -0.075 0.000 2.322 82 N HA -0.035 4.705 4.740 0.000 0.000 0.181 82 N C 0.068 175.546 175.510 -0.053 0.000 1.088 82 N CA 0.131 53.147 53.050 -0.058 0.000 0.885 82 N CB 0.512 38.971 38.487 -0.047 0.000 1.013 82 N HN 0.121 nan 8.380 nan 0.000 0.472 83 D N 0.602 120.967 120.400 -0.058 0.000 2.683 83 D HA 0.205 4.845 4.640 0.000 0.000 0.309 83 D C -1.929 174.337 176.300 -0.057 0.000 1.238 83 D CA -2.383 51.586 54.000 -0.052 0.000 0.936 83 D CB 0.720 41.492 40.800 -0.048 0.000 1.001 83 D HN -0.052 nan 8.370 nan 0.000 0.505 84 P HA -0.303 nan 4.420 nan 0.000 0.221 84 P C 1.274 178.540 177.300 -0.056 0.000 1.160 84 P CA 2.574 65.637 63.100 -0.063 0.000 0.933 84 P CB 0.216 31.882 31.700 -0.056 0.000 0.793 85 A N -1.076 121.716 122.820 -0.047 0.000 1.896 85 A HA -0.283 4.037 4.320 0.000 0.000 0.220 85 A C 2.392 179.951 177.584 -0.043 0.000 1.206 85 A CA 2.863 54.876 52.037 -0.041 0.000 0.647 85 A CB -1.844 17.136 19.000 -0.034 0.000 0.828 85 A HN 0.090 nan 8.150 nan 0.000 0.455 86 V N -0.296 119.591 119.914 -0.046 0.000 2.237 86 V HA -0.260 3.860 4.120 0.000 0.000 0.245 86 V C 2.471 178.532 176.094 -0.055 0.000 1.046 86 V CA 2.068 64.339 62.300 -0.048 0.000 1.007 86 V CB -0.996 30.797 31.823 -0.049 0.000 0.638 86 V HN 0.648 nan 8.190 nan 0.000 0.445 87 L N 1.192 122.374 121.223 -0.067 0.000 2.030 87 L HA -0.302 4.038 4.340 0.000 0.000 0.222 87 L C 2.272 179.100 176.870 -0.071 0.000 1.082 87 L CA 2.417 57.208 54.840 -0.081 0.000 0.785 87 L CB -1.131 40.868 42.059 -0.101 0.000 0.895 87 L HN 0.377 nan 8.230 nan 0.000 0.439 88 N N -0.260 118.401 118.700 -0.064 0.000 2.037 88 N HA -0.269 4.471 4.740 0.000 0.000 0.196 88 N C 1.856 177.346 175.510 -0.034 0.000 1.034 88 N CA 1.879 54.896 53.050 -0.054 0.000 0.861 88 N CB -0.402 38.056 38.487 -0.048 0.000 1.039 88 N HN 0.474 nan 8.380 nan 0.000 0.427 89 E N 0.828 121.011 120.200 -0.028 0.000 2.058 89 E HA -0.205 4.145 4.350 0.000 0.000 0.194 89 E C 1.949 178.558 176.600 0.015 0.000 0.997 89 E CA 1.205 57.600 56.400 -0.008 0.000 0.801 89 E CB -0.299 29.387 29.700 -0.023 0.000 0.746 89 E HN 0.303 nan 8.360 nan 0.000 0.450 90 Q N 0.223 120.017 119.800 -0.010 0.000 1.993 90 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 90 Q C 2.123 178.151 176.000 0.047 0.000 0.984 90 Q CA 1.717 57.527 55.803 0.012 0.000 0.837 90 Q CB -0.473 28.244 28.738 -0.034 0.000 0.902 90 Q HN 0.368 nan 8.270 nan 0.000 0.423 91 L N 0.050 121.262 121.223 -0.017 0.000 2.042 91 L HA -0.218 4.122 4.340 0.000 0.000 0.210 91 L C 2.486 179.352 176.870 -0.007 0.000 1.076 91 L CA 1.151 55.967 54.840 -0.041 0.000 0.749 91 L CB -1.029 40.971 42.059 -0.099 0.000 0.893 91 L HN 0.367 nan 8.230 nan 0.000 0.432 92 A N -0.397 122.426 122.820 0.005 0.000 1.873 92 A HA -0.327 3.993 4.320 0.000 0.000 0.218 92 A C 2.070 179.690 177.584 0.060 0.000 1.193 92 A CA 2.232 54.279 52.037 0.016 0.000 0.629 92 A CB -0.926 18.086 19.000 0.020 0.000 0.826 92 A HN 0.522 nan 8.150 nan 0.000 0.447 93 H N -0.438 118.633 119.070 0.002 0.000 2.280 93 H HA -0.102 4.454 4.556 0.000 0.000 0.294 93 H C 1.851 177.216 175.328 0.062 0.000 1.064 93 H CA 2.179 58.242 56.048 0.026 0.000 1.208 93 H CB -0.566 29.209 29.762 0.020 0.000 1.365 93 H HN 0.288 nan 8.280 nan 0.000 0.511 94 L N -0.404 120.918 121.223 0.166 0.000 2.123 94 L HA -0.349 3.991 4.340 0.000 0.000 0.217 94 L C 2.814 179.815 176.870 0.217 0.000 1.081 94 L CA 1.693 56.642 54.840 0.182 0.000 0.772 94 L CB -0.650 41.508 42.059 0.165 0.000 0.890 94 L HN 0.400 nan 8.230 nan 0.000 0.437 95 S N -0.830 114.921 115.700 0.085 0.000 2.363 95 S HA -0.260 4.210 4.470 0.000 0.000 0.218 95 S C 2.131 176.783 174.600 0.088 0.000 1.035 95 S CA 1.493 59.725 58.200 0.053 0.000 1.043 95 S CB -0.312 62.870 63.200 -0.029 0.000 0.986 95 S HN 0.510 nan 8.310 nan 0.000 0.423 96 A N 0.923 123.747 122.820 0.007 0.000 1.997 96 A HA -0.248 4.072 4.320 0.000 0.000 0.221 96 A C 2.143 179.714 177.584 -0.022 0.000 1.172 96 A CA 2.123 54.147 52.037 -0.021 0.000 0.645 96 A CB -0.935 18.023 19.000 -0.070 0.000 0.813 96 A HN 0.790 nan 8.150 nan 0.000 0.454 97 Q N -1.826 117.950 119.800 -0.040 0.000 2.119 97 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 97 Q C 1.855 177.817 176.000 -0.063 0.000 0.972 97 Q CA 1.695 57.457 55.803 -0.069 0.000 0.847 97 Q CB -0.204 28.479 28.738 -0.093 0.000 0.903 97 Q HN 0.909 nan 8.270 nan 0.000 0.433 98 H N 0.011 119.123 119.070 0.071 0.000 2.482 98 H HA 0.002 4.558 4.556 0.000 0.000 0.286 98 H C 1.829 177.214 175.328 0.094 0.000 1.017 98 H CA 0.853 56.980 56.048 0.132 0.000 1.322 98 H CB 0.256 30.175 29.762 0.263 0.000 1.426 98 H HN 0.237 nan 8.280 nan 0.000 0.546 99 Q N 0.137 120.029 119.800 0.153 0.000 2.119 99 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 99 Q C 2.208 178.238 176.000 0.049 0.000 0.972 99 Q CA 1.013 56.869 55.803 0.089 0.000 0.847 99 Q CB -0.013 28.755 28.738 0.050 0.000 0.903 99 Q HN 0.460 nan 8.270 nan 0.000 0.433 100 A N 0.823 123.656 122.820 0.023 0.000 2.259 100 A HA -0.064 4.256 4.320 0.000 0.000 0.212 100 A C 0.486 178.066 177.584 -0.007 0.000 1.178 100 A CA 0.478 52.514 52.037 -0.001 0.000 0.734 100 A CB -0.049 18.938 19.000 -0.021 0.000 0.774 100 A HN -0.011 nan 8.150 nan 0.000 0.481 101 R N 0.164 120.668 120.500 0.007 0.000 2.272 101 R HA 0.518 4.858 4.340 0.000 0.000 0.323 101 R C -0.129 176.180 176.300 0.015 0.000 1.002 101 R CA 0.170 56.264 56.100 -0.010 0.000 0.900 101 R CB 0.764 31.043 30.300 -0.035 0.000 1.151 101 R HN 0.233 nan 8.270 nan 0.000 0.507 102 A N 2.303 125.124 122.820 0.001 0.000 2.537 102 A HA 0.435 4.755 4.320 0.000 0.000 0.260 102 A C 1.149 178.744 177.584 0.019 0.000 1.082 102 A CA 1.329 53.373 52.037 0.012 0.000 0.765 102 A CB -0.512 18.488 19.000 0.001 0.000 1.019 102 A HN 0.898 nan 8.150 nan 0.000 0.507 103 G N 1.068 109.901 108.800 0.054 0.000 1.829 103 G HA2 0.047 4.007 3.960 0.000 0.000 0.214 103 G HA3 0.047 4.007 3.960 0.000 0.000 0.214 103 G C 0.599 175.605 174.900 0.178 0.000 1.627 103 G CA 0.187 45.342 45.100 0.092 0.000 1.390 103 G HN 2.224 nan 8.290 nan 0.000 0.458 104 V N 2.505 122.562 119.914 0.238 0.000 2.996 104 V HA 0.270 4.390 4.120 0.000 0.000 0.289 104 V C 0.600 176.918 176.094 0.373 0.000 1.171 104 V CA 1.776 64.342 62.300 0.443 0.000 1.298 104 V CB -0.297 31.717 31.823 0.318 0.000 0.803 104 V HN 2.282 nan 8.190 nan 0.000 0.448 105 A N 5.745 128.764 122.820 0.331 0.000 2.386 105 A HA 0.920 5.240 4.320 0.000 0.000 0.308 105 A C 1.140 178.866 177.584 0.238 0.000 1.128 105 A CA -0.096 52.042 52.037 0.168 0.000 0.789 105 A CB 1.451 20.456 19.000 0.009 0.000 1.325 105 A HN 2.113 nan 8.150 nan 0.000 0.437 106 A N 0.778 123.688 122.820 0.150 0.000 1.906 106 A HA -0.128 4.192 4.320 0.000 0.000 0.222 106 A C 2.459 180.186 177.584 0.238 0.000 1.282 106 A CA 3.940 56.057 52.037 0.133 0.000 0.675 106 A CB -1.547 17.471 19.000 0.029 0.000 0.838 106 A HN 2.234 nan 8.150 nan 0.000 0.469 107 A N -1.284 121.613 122.820 0.127 0.000 1.896 107 A HA -0.350 3.970 4.320 0.000 0.000 0.220 107 A C 1.850 179.577 177.584 0.238 0.000 1.206 107 A CA 2.371 54.480 52.037 0.120 0.000 0.647 107 A CB -1.462 17.544 19.000 0.009 0.000 0.828 107 A HN 0.828 nan 8.150 nan 0.000 0.455 108 H N -2.500 116.712 119.070 0.236 0.000 2.400 108 H HA -0.238 4.318 4.556 0.000 0.000 0.295 108 H C 1.703 177.134 175.328 0.172 0.000 1.118 108 H CA 1.617 57.785 56.048 0.200 0.000 1.256 108 H CB -0.267 29.600 29.762 0.176 0.000 1.365 108 H HN 0.584 nan 8.280 nan 0.000 0.502 109 F N 0.503 120.619 119.950 0.276 0.000 2.546 109 F HA -0.132 4.395 4.527 0.000 0.000 0.298 109 F C 1.867 177.806 175.800 0.232 0.000 1.120 109 F CA 0.754 58.895 58.000 0.235 0.000 1.456 109 F CB 0.076 39.163 39.000 0.146 0.000 1.088 109 F HN 0.197 nan 8.300 nan 0.000 0.572 110 D N -0.463 120.138 120.400 0.335 0.000 2.213 110 D HA -0.062 4.578 4.640 0.000 0.000 0.205 110 D C 2.507 178.920 176.300 0.189 0.000 0.961 110 D CA 0.965 55.107 54.000 0.237 0.000 0.853 110 D CB -0.268 40.640 40.800 0.180 0.000 0.967 110 D HN 0.126 nan 8.370 nan 0.000 0.496 111 V N 1.307 121.338 119.914 0.195 0.000 2.379 111 V HA -0.211 3.909 4.120 0.000 0.000 0.245 111 V C 2.394 178.557 176.094 0.115 0.000 1.044 111 V CA 1.216 63.606 62.300 0.151 0.000 1.036 111 V CB -0.397 31.539 31.823 0.187 0.000 0.664 111 V HN 0.114 nan 8.190 nan 0.000 0.453 112 M N 1.087 120.773 119.600 0.144 0.000 2.213 112 M HA -0.013 4.467 4.480 0.000 0.000 0.263 112 M C 1.966 178.395 176.300 0.215 0.000 1.062 112 M CA 1.909 57.296 55.300 0.146 0.000 1.105 112 M CB -0.677 32.013 32.600 0.150 0.000 1.385 112 M HN 0.251 nan 8.290 nan 0.000 0.417 113 A N 0.835 123.778 122.820 0.205 0.000 1.835 113 A HA -0.230 4.090 4.320 0.000 0.000 0.215 113 A C 1.982 179.535 177.584 -0.052 0.000 1.199 113 A CA 2.056 54.106 52.037 0.022 0.000 0.615 113 A CB -1.254 17.854 19.000 0.181 0.000 0.838 113 A HN 0.751 nan 8.150 nan 0.000 0.444 114 E N 0.074 120.294 120.200 0.034 0.000 2.265 114 E HA 0.016 4.367 4.350 0.000 0.000 0.196 114 E C 1.883 178.473 176.600 -0.016 0.000 0.996 114 E CA 0.883 57.297 56.400 0.022 0.000 0.832 114 E CB -0.391 29.333 29.700 0.041 0.000 0.756 114 E HN 0.513 nan 8.360 nan 0.000 0.491 115 A N 1.559 124.361 122.820 -0.030 0.000 1.845 115 A HA -0.116 4.204 4.320 0.000 0.000 0.215 115 A C 1.924 179.407 177.584 -0.169 0.000 1.195 115 A CA 1.268 53.229 52.037 -0.128 0.000 0.616 115 A CB -0.983 17.895 19.000 -0.203 0.000 0.832 115 A HN 0.271 nan 8.150 nan 0.000 0.443 116 F N 0.290 120.114 119.950 -0.210 0.000 2.095 116 F HA -0.157 4.370 4.527 0.000 0.000 0.298 116 F C 2.832 178.473 175.800 -0.264 0.000 1.104 116 F CA 1.290 59.173 58.000 -0.196 0.000 1.232 116 F CB -0.500 38.434 39.000 -0.110 0.000 0.987 116 F HN 0.256 nan 8.300 nan 0.000 0.475 117 A N -0.730 122.101 122.820 0.019 0.000 2.093 117 A HA -0.286 4.034 4.320 0.000 0.000 0.222 117 A C 2.115 179.625 177.584 -0.123 0.000 1.162 117 A CA 2.174 54.196 52.037 -0.024 0.000 0.655 117 A CB -0.795 18.247 19.000 0.069 0.000 0.805 117 A HN 0.562 nan 8.150 nan 0.000 0.461 118 E N -0.788 119.330 120.200 -0.138 0.000 2.201 118 E HA -0.005 4.345 4.350 0.000 0.000 0.193 118 E C 1.626 178.098 176.600 -0.214 0.000 0.957 118 E CA 0.854 57.166 56.400 -0.146 0.000 0.858 118 E CB 0.149 29.782 29.700 -0.111 0.000 0.816 118 E HN 0.332 nan 8.360 nan 0.000 0.475 119 V N 1.342 121.101 119.914 -0.258 0.000 2.407 119 V HA -0.187 3.933 4.120 0.000 0.000 0.245 119 V C 2.486 178.362 176.094 -0.363 0.000 1.041 119 V CA 0.981 63.114 62.300 -0.279 0.000 1.040 119 V CB -0.361 31.288 31.823 -0.289 0.000 0.671 119 V HN 0.328 nan 8.190 nan 0.000 0.455 120 M N -0.065 119.212 119.600 -0.539 0.000 2.088 120 M HA -0.151 4.329 4.480 0.000 0.000 0.256 120 M C 0.103 175.922 176.300 -0.802 0.000 1.071 120 M CA 2.181 56.981 55.300 -0.832 0.000 1.097 120 M CB -2.661 28.970 32.600 -1.615 0.000 1.315 120 M HN 0.243 nan 8.290 nan 0.000 0.406 121 P HA -0.144 nan 4.420 nan 0.000 0.226 121 P C 0.974 178.135 177.300 -0.231 0.000 1.146 121 P CA 1.128 63.986 63.100 -0.402 0.000 0.773 121 P CB -0.208 31.360 31.700 -0.220 0.000 0.772 122 Q N -1.809 117.842 119.800 -0.249 0.000 2.319 122 Q HA 0.097 4.437 4.340 0.000 0.000 0.202 122 Q C 1.193 177.097 176.000 -0.159 0.000 0.896 122 Q CA 0.501 56.203 55.803 -0.168 0.000 0.942 122 Q CB 0.417 29.063 28.738 -0.154 0.000 1.083 122 Q HN 0.211 nan 8.270 nan 0.000 0.510 123 V N -0.520 119.276 119.914 -0.197 0.000 3.219 123 V HA 0.050 4.170 4.120 0.000 0.000 0.240 123 V C 0.767 176.782 176.094 -0.132 0.000 1.222 123 V CA 0.505 62.707 62.300 -0.163 0.000 1.181 123 V CB 1.126 32.839 31.823 -0.185 0.000 0.941 123 V HN 0.187 nan 8.190 nan 0.000 0.471 124 S N 1.310 116.928 115.700 -0.138 0.000 2.475 124 S HA 0.563 5.033 4.470 0.000 0.000 0.298 124 S C -0.046 174.544 174.600 -0.017 0.000 1.119 124 S CA -0.288 57.879 58.200 -0.055 0.000 1.085 124 S CB 1.592 64.800 63.200 0.012 0.000 1.028 124 S HN 0.447 nan 8.310 nan 0.000 0.489 125 S N 1.290 116.981 115.700 -0.015 0.000 2.580 125 S HA 0.293 4.763 4.470 0.000 0.000 0.274 125 S C 1.162 175.773 174.600 0.019 0.000 1.329 125 S CA -0.292 57.904 58.200 -0.005 0.000 1.036 125 S CB -0.477 62.710 63.200 -0.021 0.000 0.919 125 S HN 2.292 nan 8.310 nan 0.000 0.515 126 C N -0.303 119.017 119.300 0.032 0.000 4.114 126 C HA -0.207 4.253 4.460 0.000 0.000 0.300 126 C C 0.212 175.239 174.990 0.062 0.000 1.423 126 C CA -0.400 58.639 59.018 0.035 0.000 2.034 126 C CB -3.296 24.443 27.740 -0.002 0.000 1.299 126 C HN 0.891 nan 8.230 nan 0.000 0.727 127 F N 2.597 122.516 119.950 -0.050 0.000 2.607 127 F HA 0.430 4.958 4.527 0.000 0.000 0.374 127 F C 0.900 176.698 175.800 -0.004 0.000 1.104 127 F CA 0.679 58.654 58.000 -0.042 0.000 1.296 127 F CB 0.671 39.614 39.000 -0.095 0.000 1.085 127 F HN 0.617 nan 8.300 nan 0.000 0.584 128 S N 3.922 119.179 115.700 -0.740 0.000 2.543 128 S HA 0.234 4.704 4.470 0.000 0.000 0.299 128 S C 0.961 175.096 174.600 -0.775 0.000 1.125 128 S CA -0.161 57.721 58.200 -0.529 0.000 1.098 128 S CB 0.441 63.494 63.200 -0.245 0.000 1.063 128 S HN 0.877 nan 8.310 nan 0.000 0.493 129 S N 2.790 118.133 115.700 -0.595 0.000 2.380 129 S HA -0.303 4.167 4.470 0.000 0.000 0.229 129 S C 1.175 175.762 174.600 -0.023 0.000 1.050 129 S CA 1.831 59.916 58.200 -0.192 0.000 1.100 129 S CB -0.989 62.278 63.200 0.111 0.000 0.984 129 S HN 0.649 nan 8.310 nan 0.000 0.434 130 D N 1.824 122.207 120.400 -0.029 0.000 2.126 130 D HA -0.082 4.558 4.640 0.000 0.000 0.190 130 D C 2.312 178.625 176.300 0.022 0.000 1.001 130 D CA 1.795 55.803 54.000 0.013 0.000 0.841 130 D CB -0.835 39.962 40.800 -0.004 0.000 0.949 130 D HN 0.504 nan 8.370 nan 0.000 0.446 131 S N -0.403 115.289 115.700 -0.014 0.000 2.382 131 S HA -0.140 4.330 4.470 0.000 0.000 0.228 131 S C 1.665 176.307 174.600 0.070 0.000 1.027 131 S CA 0.634 58.839 58.200 0.009 0.000 0.991 131 S CB -0.256 62.941 63.200 -0.005 0.000 0.823 131 S HN 0.458 nan 8.310 nan 0.000 0.469 132 W N 2.872 124.121 121.300 -0.085 0.000 2.381 132 W HA -0.056 4.604 4.660 0.000 0.000 0.301 132 W C 1.439 178.039 176.519 0.135 0.000 1.205 132 W CA 1.128 58.517 57.345 0.072 0.000 1.285 132 W CB -0.691 28.904 29.460 0.226 0.000 1.133 132 W HN 0.401 nan 8.180 nan 0.000 0.521 133 N N 0.255 119.117 118.700 0.270 0.000 2.188 133 N HA -0.188 4.552 4.740 0.000 0.000 0.184 133 N C 1.829 177.375 175.510 0.061 0.000 1.018 133 N CA 1.041 54.196 53.050 0.175 0.000 0.858 133 N CB -0.286 38.307 38.487 0.176 0.000 0.989 133 N HN 0.004 nan 8.380 nan 0.000 0.426 134 R N 0.552 121.068 120.500 0.026 0.000 2.075 134 R HA 0.043 4.383 4.340 0.000 0.000 0.232 134 R C 1.956 178.214 176.300 -0.069 0.000 1.126 134 R CA 1.315 57.406 56.100 -0.014 0.000 0.963 134 R CB -0.196 30.096 30.300 -0.015 0.000 0.858 134 R HN 0.281 nan 8.270 nan 0.000 0.435 135 c N -1.135 117.392 118.600 -0.121 0.000 2.504 135 c HA 0.147 4.717 4.570 0.000 0.000 0.279 135 c C 2.194 176.084 174.090 -0.334 0.000 1.358 135 c CA -0.523 55.678 56.329 -0.214 0.000 1.747 135 c CB -0.886 41.488 42.510 -0.226 0.000 2.037 135 c HN 0.488 nan 8.230 nan 0.000 0.503 136 F N 2.623 122.230 119.950 -0.573 0.000 2.202 136 F HA -0.097 4.430 4.527 0.000 0.000 0.301 136 F C 2.262 177.853 175.800 -0.348 0.000 1.082 136 F CA 1.336 58.936 58.000 -0.665 0.000 1.313 136 F CB -0.236 38.263 39.000 -0.835 0.000 1.024 136 F HN 0.180 nan 8.300 nan 0.000 0.495 137 A N 0.538 123.315 122.820 -0.071 0.000 1.832 137 A HA -0.191 4.129 4.320 0.000 0.000 0.214 137 A C 2.163 179.640 177.584 -0.178 0.000 1.200 137 A CA 1.643 53.646 52.037 -0.056 0.000 0.610 137 A CB -0.950 18.046 19.000 -0.007 0.000 0.842 137 A HN 0.341 nan 8.150 nan 0.000 0.444 138 R N 0.330 120.725 120.500 -0.176 0.000 2.196 138 R HA -0.215 4.125 4.340 0.000 0.000 0.259 138 R C 1.634 177.789 176.300 -0.242 0.000 1.154 138 R CA 2.473 58.462 56.100 -0.186 0.000 0.976 138 R CB -0.917 29.276 30.300 -0.178 0.000 0.888 138 R HN 0.631 nan 8.270 nan 0.000 0.453 139 I N -0.792 119.566 120.570 -0.353 0.000 2.206 139 I HA -0.088 4.082 4.170 0.000 0.000 0.239 139 I C 2.408 178.289 176.117 -0.393 0.000 1.078 139 I CA 1.011 62.068 61.300 -0.405 0.000 1.367 139 I CB -0.658 36.995 38.000 -0.579 0.000 1.078 139 I HN 0.312 nan 8.210 nan 0.000 0.413 140 A N 1.384 123.914 122.820 -0.483 0.000 1.892 140 A HA -0.297 4.023 4.320 0.000 0.000 0.218 140 A C 2.025 179.413 177.584 -0.326 0.000 1.188 140 A CA 2.558 54.406 52.037 -0.315 0.000 0.631 140 A CB -1.421 17.507 19.000 -0.119 0.000 0.822 140 A HN 0.543 nan 8.150 nan 0.000 0.447 141 N N -0.598 117.957 118.700 -0.242 0.000 2.094 141 N HA -0.167 4.573 4.740 0.000 0.000 0.191 141 N C 1.829 177.187 175.510 -0.252 0.000 1.023 141 N CA 0.990 53.910 53.050 -0.218 0.000 0.857 141 N CB -0.376 38.023 38.487 -0.146 0.000 1.013 141 N HN 0.538 nan 8.380 nan 0.000 0.426 142 G N 1.065 109.725 108.800 -0.234 0.000 2.422 142 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 142 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 142 G C 1.472 176.234 174.900 -0.229 0.000 1.146 142 G CA 0.462 45.443 45.100 -0.200 0.000 0.769 142 G HN 0.221 nan 8.290 nan 0.000 0.547 143 I N 1.483 121.861 120.570 -0.319 0.000 2.333 143 I HA -0.104 4.066 4.170 0.000 0.000 0.246 143 I C 2.934 178.717 176.117 -0.557 0.000 1.106 143 I CA 1.345 62.432 61.300 -0.355 0.000 1.411 143 I CB -0.181 37.623 38.000 -0.327 0.000 1.082 143 I HN 0.284 nan 8.210 nan 0.000 0.420 144 S N 1.196 116.335 115.700 -0.935 0.000 2.555 144 S HA 0.182 4.652 4.470 0.000 0.000 0.230 144 S C 1.128 175.499 174.600 -0.382 0.000 0.978 144 S CA -0.065 57.584 58.200 -0.919 0.000 0.934 144 S CB -0.537 61.993 63.200 -1.117 0.000 0.766 144 S HN 0.259 nan 8.310 nan 0.000 0.533 145 A N 1.010 123.658 122.820 -0.287 0.000 2.477 145 A HA 0.539 4.859 4.320 0.000 0.000 0.246 145 A C 1.517 179.034 177.584 -0.112 0.000 1.078 145 A CA 0.096 52.034 52.037 -0.164 0.000 0.770 145 A CB -0.968 17.949 19.000 -0.138 0.000 1.011 145 A HN 1.509 nan 8.150 nan 0.000 0.494 146 G N 0.288 109.043 108.800 -0.075 0.000 2.166 146 G HA2 -0.151 3.809 3.960 0.000 0.000 0.260 146 G HA3 -0.151 3.809 3.960 0.000 0.000 0.260 146 G C -0.065 174.817 174.900 -0.030 0.000 0.986 146 G CA 0.874 45.948 45.100 -0.044 0.000 0.683 146 G HN 1.441 nan 8.290 nan 0.000 0.527 147 L N 0.000 121.198 121.223 -0.042 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 147 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502