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 3qc7_1_A DATA FIRST_RESID 118 DATA SEQUENCE ISIEVEDIKD AGDTGKRLLK INTPSGARNI IIENEDAKAL INGETTNTNK DATA SEQUENCE KNLQDLLFSD GNVKAFLQAT TTDENKTALQ QLLVSNADVL GLLSGNPTSD DATA SEQUENCE NKINLRTMIG AGVPYSLPAA TTTTLGGVKK GAAVTASTAT DVATAVKDLN DATA SEQUENCE SLITVLKNAG IISL 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 118 I HA 0.000 nan 4.170 nan 0.000 0.288 118 I C 0.000 176.117 176.117 -0.000 0.000 1.063 118 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 118 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 119 S N 1.628 117.328 115.700 -0.000 0.000 2.498 119 S HA 0.820 5.290 4.470 0.000 0.000 0.317 119 S C -0.495 174.104 174.600 -0.000 0.000 1.090 119 S CA -0.561 57.639 58.200 -0.000 0.000 1.089 119 S CB 1.120 64.320 63.200 -0.000 0.000 0.997 119 S HN 0.590 nan 8.310 nan 0.000 0.470 120 I N 0.175 120.744 120.570 -0.000 0.000 3.023 120 I HA 0.744 4.914 4.170 0.000 0.000 0.312 120 I C -0.270 175.847 176.117 -0.000 0.000 1.056 120 I CA -0.839 60.461 61.300 -0.000 0.000 1.033 120 I CB 1.398 39.398 38.000 -0.000 0.000 1.233 120 I HN 0.367 nan 8.210 nan 0.000 0.462 121 E N 1.174 121.374 120.200 -0.000 0.000 2.299 121 E HA 0.360 4.710 4.350 0.000 0.000 0.260 121 E C 0.541 177.141 176.600 -0.000 0.000 0.944 121 E CA -1.020 55.380 56.400 -0.000 0.000 0.815 121 E CB 2.376 32.076 29.700 -0.000 0.000 1.252 121 E HN 0.518 nan 8.360 nan 0.000 0.418 122 V N 1.116 121.030 119.914 -0.000 0.000 2.324 122 V HA -0.273 3.847 4.120 0.000 0.000 0.250 122 V C 1.605 177.699 176.094 -0.000 0.000 1.060 122 V CA 2.007 64.307 62.300 -0.000 0.000 1.042 122 V CB -0.447 31.375 31.823 -0.000 0.000 0.650 122 V HN 0.646 nan 8.190 nan 0.000 0.450 123 E N -0.209 119.991 120.200 -0.000 0.000 2.478 123 E HA -0.123 4.227 4.350 0.000 0.000 0.198 123 E C 1.572 178.172 176.600 -0.000 0.000 1.046 123 E CA 0.464 56.864 56.400 -0.000 0.000 0.870 123 E CB -0.188 29.512 29.700 -0.000 0.000 0.818 123 E HN 0.598 nan 8.360 nan 0.000 0.527 124 D N -0.188 120.212 120.400 -0.000 0.000 2.348 124 D HA -0.045 4.595 4.640 0.000 0.000 0.216 124 D C 0.137 176.437 176.300 -0.000 0.000 0.970 124 D CA 0.532 54.532 54.000 -0.000 0.000 0.889 124 D CB 0.126 40.926 40.800 -0.000 0.000 0.912 124 D HN 0.255 nan 8.370 nan 0.000 0.524 125 I N 1.778 122.348 120.570 -0.000 0.000 2.294 125 I HA 0.033 4.203 4.170 0.000 0.000 0.295 125 I C 1.314 177.431 176.117 -0.000 0.000 1.098 125 I CA -0.352 60.948 61.300 -0.000 0.000 1.277 125 I CB 0.930 38.929 38.000 -0.000 0.000 1.434 125 I HN -0.397 nan 8.210 nan 0.000 0.498 126 K N 3.604 124.004 120.400 -0.000 0.000 2.288 126 K HA -0.085 4.235 4.320 0.000 0.000 0.201 126 K C 0.962 177.562 176.600 -0.000 0.000 1.048 126 K CA 0.851 57.137 56.287 -0.000 0.000 0.956 126 K CB -0.120 32.380 32.500 -0.000 0.000 0.746 126 K HN 0.684 nan 8.250 nan 0.000 0.461 127 D N -0.723 119.677 120.400 -0.000 0.000 2.424 127 D HA 0.109 4.749 4.640 0.000 0.000 0.220 127 D C 0.043 176.343 176.300 -0.000 0.000 1.150 127 D CA -0.345 53.655 54.000 -0.000 0.000 0.831 127 D CB -0.186 40.614 40.800 -0.000 0.000 0.981 127 D HN -0.102 nan 8.370 nan 0.000 0.500 128 A N 0.335 123.155 122.820 -0.000 0.000 2.425 128 A HA 0.594 4.915 4.320 0.000 0.000 0.249 128 A C 0.945 178.529 177.584 -0.000 0.000 1.084 128 A CA 0.010 52.047 52.037 -0.000 0.000 0.781 128 A CB 0.427 19.427 19.000 -0.000 0.000 1.019 128 A HN 0.261 nan 8.150 nan 0.000 0.490 129 G N 0.234 109.034 108.800 -0.001 0.000 2.562 129 G HA2 0.382 4.342 3.960 0.000 0.000 0.275 129 G HA3 0.382 4.342 3.960 0.000 0.000 0.275 129 G C 0.058 174.958 174.900 -0.001 0.000 1.196 129 G CA -0.185 44.915 45.100 -0.001 0.000 0.908 129 G HN 0.642 nan 8.290 nan 0.000 0.524 130 D N -0.136 120.263 120.400 -0.000 0.000 2.097 130 D HA -0.092 4.548 4.640 0.000 0.000 0.195 130 D C 2.644 178.944 176.300 -0.000 0.000 0.989 130 D CA 1.724 55.724 54.000 -0.000 0.000 0.827 130 D CB -0.374 40.426 40.800 -0.000 0.000 0.966 130 D HN 0.345 nan 8.370 nan 0.000 0.456 131 T N 0.048 114.602 114.554 -0.001 0.000 2.821 131 T HA -0.063 4.287 4.350 0.000 0.000 0.267 131 T C 1.961 176.661 174.700 -0.001 0.000 1.046 131 T CA 1.383 63.483 62.100 -0.001 0.000 1.139 131 T CB -0.597 68.270 68.868 -0.001 0.000 0.871 131 T HN 0.261 nan 8.240 nan 0.000 0.454 132 G N 1.689 110.489 108.800 -0.001 0.000 2.440 132 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 132 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 132 G C 1.611 176.510 174.900 -0.001 0.000 1.154 132 G CA 0.747 45.846 45.100 -0.001 0.000 0.767 132 G HN 0.436 nan 8.290 nan 0.000 0.552 133 K N -0.031 120.368 120.400 -0.000 0.000 2.097 133 K HA 0.028 4.348 4.320 0.000 0.000 0.205 133 K C 2.733 179.333 176.600 -0.000 0.000 1.050 133 K CA 0.627 56.914 56.287 -0.000 0.000 0.938 133 K CB -0.125 32.375 32.500 -0.000 0.000 0.718 133 K HN 0.162 nan 8.250 nan 0.000 0.442 134 R N 0.775 121.275 120.500 -0.000 0.000 2.081 134 R HA -0.084 4.256 4.340 0.000 0.000 0.235 134 R C 2.329 178.628 176.300 -0.000 0.000 1.131 134 R CA 1.175 57.274 56.100 -0.000 0.000 0.960 134 R CB -0.398 29.902 30.300 -0.000 0.000 0.856 134 R HN 0.155 nan 8.270 nan 0.000 0.436 135 L N 0.293 121.516 121.223 -0.000 0.000 2.056 135 L HA -0.179 4.161 4.340 0.000 0.000 0.207 135 L C 2.356 179.226 176.870 -0.000 0.000 1.078 135 L CA 0.600 55.440 54.840 -0.000 0.000 0.749 135 L CB -0.363 41.696 42.059 -0.001 0.000 0.901 135 L HN 0.181 nan 8.230 nan 0.000 0.433 136 L N 0.029 121.251 121.223 -0.000 0.000 2.131 136 L HA -0.191 4.149 4.340 0.000 0.000 0.210 136 L C 2.287 179.156 176.870 -0.000 0.000 1.092 136 L CA 1.791 56.630 54.840 -0.000 0.000 0.759 136 L CB -0.495 41.564 42.059 -0.000 0.000 0.903 136 L HN 0.103 nan 8.230 nan 0.000 0.435 137 K N -0.949 119.450 120.400 -0.000 0.000 2.366 137 K HA 0.021 4.341 4.320 0.000 0.000 0.198 137 K C 0.562 177.162 176.600 -0.000 0.000 1.044 137 K CA -0.055 56.231 56.287 -0.000 0.000 0.973 137 K CB 0.072 32.572 32.500 -0.000 0.000 0.767 137 K HN 0.162 nan 8.250 nan 0.000 0.475 138 I N 1.187 121.757 120.570 -0.000 0.000 2.575 138 I HA -0.080 4.090 4.170 0.000 0.000 0.285 138 I C 0.973 177.090 176.117 -0.000 0.000 1.085 138 I CA 0.170 61.470 61.300 -0.000 0.000 1.403 138 I CB 1.052 39.052 38.000 -0.000 0.000 1.409 138 I HN -0.062 nan 8.210 nan 0.000 0.557 139 N N 2.167 120.867 118.700 0.000 0.000 2.388 139 N HA 0.062 4.802 4.740 0.000 0.000 0.176 139 N C -0.365 175.146 175.510 0.000 0.000 1.062 139 N CA 0.761 53.811 53.050 0.000 0.000 0.895 139 N CB 0.333 38.820 38.487 0.000 0.000 1.018 139 N HN 0.791 nan 8.380 nan 0.000 0.456 140 T N -3.922 110.632 114.554 0.000 0.000 2.901 140 T HA 0.458 4.808 4.350 0.000 0.000 0.293 140 T C -2.259 172.441 174.700 0.000 0.000 1.084 140 T CA -1.762 60.338 62.100 0.000 0.000 1.008 140 T CB 1.902 70.770 68.868 0.000 0.000 1.170 140 T HN -0.300 nan 8.240 nan 0.000 0.509 141 P HA -0.023 nan 4.420 nan 0.000 0.217 141 P C 1.683 178.983 177.300 0.000 0.000 1.150 141 P CA 0.949 64.049 63.100 0.000 0.000 0.832 141 P CB -0.042 31.658 31.700 0.000 0.000 0.787 142 S N -0.513 115.188 115.700 0.000 0.000 2.382 142 S HA -0.095 4.375 4.470 0.000 0.000 0.228 142 S C 2.214 176.815 174.600 0.000 0.000 1.027 142 S CA 1.525 59.726 58.200 0.001 0.000 0.991 142 S CB -1.467 61.733 63.200 0.001 0.000 0.823 142 S HN 0.284 nan 8.310 nan 0.000 0.469 143 G N 1.368 110.168 108.800 0.000 0.000 2.422 143 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 143 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 143 G C 1.546 176.447 174.900 0.000 0.000 1.146 143 G CA 0.853 45.953 45.100 0.000 0.000 0.769 143 G HN 0.575 nan 8.290 nan 0.000 0.547 144 A N 0.811 123.631 122.820 -0.000 0.000 1.902 144 A HA 0.012 4.332 4.320 0.000 0.000 0.217 144 A C 2.435 180.018 177.584 -0.000 0.000 1.181 144 A CA 1.497 53.534 52.037 -0.000 0.000 0.623 144 A CB -0.356 18.644 19.000 -0.000 0.000 0.818 144 A HN 0.350 nan 8.150 nan 0.000 0.443 145 R N -0.349 120.151 120.500 -0.000 0.000 2.096 145 R HA -0.097 4.243 4.340 0.000 0.000 0.235 145 R C 1.656 177.956 176.300 -0.000 0.000 1.127 145 R CA 1.325 57.424 56.100 -0.000 0.000 0.968 145 R CB -0.359 29.941 30.300 0.000 0.000 0.861 145 R HN 0.487 nan 8.270 nan 0.000 0.440 146 N N 0.826 119.526 118.700 0.000 0.000 2.223 146 N HA -0.104 4.636 4.740 0.000 0.000 0.185 146 N C 1.780 177.290 175.510 0.000 0.000 1.016 146 N CA 1.111 54.161 53.050 0.000 0.000 0.863 146 N CB -0.059 38.428 38.487 0.000 0.000 0.983 146 N HN 0.241 nan 8.380 nan 0.000 0.429 147 I N 0.876 121.446 120.570 -0.000 0.000 2.233 147 I HA -0.161 4.009 4.170 0.000 0.000 0.243 147 I C 2.147 178.263 176.117 -0.001 0.000 1.093 147 I CA 0.797 62.097 61.300 -0.000 0.000 1.380 147 I CB -0.155 37.845 38.000 -0.000 0.000 1.067 147 I HN 0.084 nan 8.210 nan 0.000 0.413 148 I N -0.926 119.644 120.570 -0.001 0.000 2.584 148 I HA 0.074 4.244 4.170 0.000 0.000 0.255 148 I C 0.834 176.950 176.117 -0.001 0.000 1.145 148 I CA 0.771 62.071 61.300 -0.001 0.000 1.462 148 I CB 0.036 38.035 38.000 -0.001 0.000 1.102 148 I HN -0.132 nan 8.210 nan 0.000 0.433 149 I N 2.198 122.767 120.570 -0.001 0.000 2.297 149 I HA 0.222 4.392 4.170 0.000 0.000 0.291 149 I C 0.599 176.715 176.117 -0.001 0.000 1.033 149 I CA -0.064 61.236 61.300 -0.001 0.000 1.253 149 I CB 1.324 39.323 38.000 -0.001 0.000 1.396 149 I HN 0.173 nan 8.210 nan 0.000 0.476 150 E N 3.245 123.444 120.200 -0.001 0.000 2.190 150 E HA -0.030 4.320 4.350 0.000 0.000 0.191 150 E C 0.818 177.418 176.600 0.000 0.000 0.978 150 E CA 0.191 56.591 56.400 -0.000 0.000 0.839 150 E CB 0.230 29.930 29.700 -0.001 0.000 0.787 150 E HN 0.526 nan 8.360 nan 0.000 0.473 151 N N 1.866 120.566 118.700 -0.000 0.000 2.431 151 N HA -0.074 4.666 4.740 0.000 0.000 0.265 151 N C 0.526 176.037 175.510 0.002 0.000 1.184 151 N CA 0.310 53.360 53.050 0.001 0.000 0.943 151 N CB 0.892 39.379 38.487 -0.000 0.000 1.080 151 N HN 0.050 nan 8.380 nan 0.000 0.477 152 E N 2.643 122.845 120.200 0.003 0.000 2.204 152 E HA -0.128 4.222 4.350 0.000 0.000 0.194 152 E C 0.514 177.117 176.600 0.005 0.000 0.989 152 E CA 0.970 57.372 56.400 0.003 0.000 0.824 152 E CB 0.245 29.947 29.700 0.004 0.000 0.756 152 E HN 0.668 nan 8.360 nan 0.000 0.477 153 D N 0.728 121.132 120.400 0.006 0.000 2.123 153 D HA -0.068 4.572 4.640 0.000 0.000 0.200 153 D C 1.891 178.195 176.300 0.006 0.000 0.976 153 D CA 1.133 55.138 54.000 0.008 0.000 0.831 153 D CB -0.093 40.714 40.800 0.011 0.000 0.974 153 D HN 0.098 nan 8.370 nan 0.000 0.469 154 A N 1.437 124.259 122.820 0.003 0.000 1.933 154 A HA -0.215 4.105 4.320 0.000 0.000 0.218 154 A C 2.118 179.702 177.584 0.001 0.000 1.175 154 A CA 1.684 53.721 52.037 0.001 0.000 0.628 154 A CB -0.485 18.513 19.000 -0.003 0.000 0.814 154 A HN 0.136 nan 8.150 nan 0.000 0.444 155 K N -0.344 120.057 120.400 0.002 0.000 2.057 155 K HA -0.066 4.254 4.320 0.000 0.000 0.207 155 K C 2.140 178.742 176.600 0.003 0.000 1.049 155 K CA 1.168 57.456 56.287 0.002 0.000 0.931 155 K CB -0.325 32.176 32.500 0.002 0.000 0.714 155 K HN 0.365 nan 8.250 nan 0.000 0.440 156 A N 1.266 124.088 122.820 0.004 0.000 1.902 156 A HA -0.160 4.160 4.320 0.000 0.000 0.217 156 A C 2.041 179.629 177.584 0.006 0.000 1.181 156 A CA 1.410 53.451 52.037 0.005 0.000 0.623 156 A CB -0.644 18.360 19.000 0.007 0.000 0.818 156 A HN 0.397 nan 8.150 nan 0.000 0.443 157 L N -0.039 121.188 121.223 0.007 0.000 2.017 157 L HA -0.137 4.203 4.340 0.000 0.000 0.208 157 L C 2.013 178.886 176.870 0.005 0.000 1.073 157 L CA 1.813 56.658 54.840 0.008 0.000 0.745 157 L CB -0.367 41.697 42.059 0.007 0.000 0.894 157 L HN 0.356 nan 8.230 nan 0.000 0.432 158 I N -0.405 120.167 120.570 0.003 0.000 2.493 158 I HA -0.206 3.964 4.170 0.000 0.000 0.254 158 I C 1.834 177.953 176.117 0.003 0.000 1.160 158 I CA 1.141 62.442 61.300 0.002 0.000 1.445 158 I CB -1.585 36.415 38.000 0.000 0.000 1.086 158 I HN 0.442 nan 8.210 nan 0.000 0.433 159 N N 0.650 119.352 118.700 0.003 0.000 2.461 159 N HA 0.048 4.788 4.740 0.000 0.000 0.188 159 N C 1.174 176.686 175.510 0.004 0.000 1.134 159 N CA 0.481 53.533 53.050 0.003 0.000 0.878 159 N CB 0.180 38.668 38.487 0.003 0.000 0.972 159 N HN 0.458 nan 8.380 nan 0.000 0.456 160 G N 1.719 110.522 108.800 0.005 0.000 2.249 160 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 160 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 160 G C -0.095 174.808 174.900 0.006 0.000 1.036 160 G CA 0.428 45.532 45.100 0.006 0.000 0.824 160 G HN 0.414 nan 8.290 nan 0.000 0.504 161 E N 0.490 120.693 120.200 0.006 0.000 2.761 161 E HA 0.515 4.865 4.350 0.000 0.000 0.266 161 E C 0.057 176.660 176.600 0.006 0.000 1.097 161 E CA 0.027 56.430 56.400 0.005 0.000 0.773 161 E CB 0.417 30.119 29.700 0.004 0.000 1.453 161 E HN 0.479 nan 8.360 nan 0.000 0.388 162 T N 0.522 115.080 114.554 0.007 0.000 2.807 162 T HA 0.650 5.000 4.350 0.000 0.000 0.279 162 T C 0.511 175.215 174.700 0.007 0.000 0.993 162 T CA -0.603 61.502 62.100 0.008 0.000 0.970 162 T CB 1.347 70.222 68.868 0.012 0.000 0.950 162 T HN 0.298 nan 8.240 nan 0.000 0.441 163 T N 1.318 115.876 114.554 0.006 0.000 2.788 163 T HA 0.273 4.624 4.350 0.000 0.000 0.280 163 T C 1.231 175.934 174.700 0.005 0.000 0.984 163 T CA -0.634 61.468 62.100 0.004 0.000 0.972 163 T CB 0.338 69.209 68.868 0.004 0.000 1.039 163 T HN 0.449 nan 8.240 nan 0.000 0.530 164 N N 0.441 119.142 118.700 0.002 0.000 2.149 164 N HA -0.075 4.665 4.740 0.000 0.000 0.188 164 N C 2.007 177.520 175.510 0.006 0.000 1.019 164 N CA 1.477 54.528 53.050 0.001 0.000 0.857 164 N CB -1.079 37.406 38.487 -0.004 0.000 0.997 164 N HN 0.722 nan 8.380 nan 0.000 0.426 165 T N 1.578 116.135 114.554 0.006 0.000 2.708 165 T HA -0.048 4.302 4.350 0.000 0.000 0.266 165 T C 1.559 176.267 174.700 0.013 0.000 1.037 165 T CA 0.886 62.992 62.100 0.009 0.000 1.146 165 T CB -0.203 68.669 68.868 0.007 0.000 0.865 165 T HN 0.278 nan 8.240 nan 0.000 0.435 166 N N 1.278 119.985 118.700 0.012 0.000 2.104 166 N HA -0.077 4.663 4.740 0.000 0.000 0.190 166 N C 1.853 177.377 175.510 0.023 0.000 1.024 166 N CA 1.111 54.170 53.050 0.015 0.000 0.853 166 N CB -0.179 38.316 38.487 0.013 0.000 1.008 166 N HN 0.465 nan 8.380 nan 0.000 0.424 167 K N 1.087 121.501 120.400 0.023 0.000 2.026 167 K HA -0.103 4.217 4.320 0.000 0.000 0.208 167 K C 2.062 178.688 176.600 0.044 0.000 1.048 167 K CA 0.984 57.291 56.287 0.033 0.000 0.929 167 K CB -0.079 32.435 32.500 0.024 0.000 0.713 167 K HN 0.140 nan 8.250 nan 0.000 0.439 168 K N 0.955 121.375 120.400 0.033 0.000 2.057 168 K HA -0.151 4.169 4.320 0.000 0.000 0.207 168 K C 1.737 178.367 176.600 0.050 0.000 1.049 168 K CA 1.540 57.850 56.287 0.038 0.000 0.931 168 K CB 0.050 32.563 32.500 0.022 0.000 0.714 168 K HN 0.048 nan 8.250 nan 0.000 0.440 169 N N 0.875 119.598 118.700 0.038 0.000 2.188 169 N HA -0.121 4.620 4.740 0.000 0.000 0.184 169 N C 1.784 177.320 175.510 0.043 0.000 1.018 169 N CA 0.953 54.025 53.050 0.036 0.000 0.858 169 N CB -0.168 38.334 38.487 0.024 0.000 0.989 169 N HN 0.195 nan 8.380 nan 0.000 0.426 170 L N 0.921 122.172 121.223 0.047 0.000 2.093 170 L HA -0.136 4.204 4.340 0.000 0.000 0.208 170 L C 2.242 179.162 176.870 0.083 0.000 1.085 170 L CA 1.013 55.881 54.840 0.047 0.000 0.755 170 L CB -0.312 41.774 42.059 0.044 0.000 0.904 170 L HN 0.163 nan 8.230 nan 0.000 0.435 171 Q N -0.403 119.483 119.800 0.144 0.000 2.124 171 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 171 Q C 1.725 177.880 176.000 0.258 0.000 0.977 171 Q CA 1.793 57.771 55.803 0.293 0.000 0.850 171 Q CB -0.127 28.753 28.738 0.237 0.000 0.901 171 Q HN 0.410 nan 8.270 nan 0.000 0.429 172 D N 0.244 120.726 120.400 0.136 0.000 2.178 172 D HA -0.115 4.525 4.640 0.000 0.000 0.201 172 D C 1.486 177.821 176.300 0.059 0.000 0.980 172 D CA 0.794 54.854 54.000 0.099 0.000 0.842 172 D CB 0.096 40.933 40.800 0.063 0.000 0.948 172 D HN 0.166 nan 8.370 nan 0.000 0.472 173 L N -0.375 120.865 121.223 0.028 0.000 2.313 173 L HA 0.020 4.360 4.340 0.000 0.000 0.214 173 L C 1.937 178.755 176.870 -0.087 0.000 1.119 173 L CA 0.374 55.202 54.840 -0.019 0.000 0.809 173 L CB -0.026 42.020 42.059 -0.022 0.000 0.933 173 L HN 0.163 nan 8.230 nan 0.000 0.449 174 L N -1.905 119.229 121.223 -0.149 0.000 2.463 174 L HA 0.167 4.508 4.340 0.000 0.000 0.219 174 L C -0.299 176.117 176.870 -0.758 0.000 1.088 174 L CA 0.076 54.625 54.840 -0.485 0.000 0.849 174 L CB 0.405 42.039 42.059 -0.708 0.000 1.012 174 L HN -0.004 nan 8.230 nan 0.000 0.468 175 F N -1.517 118.442 119.950 0.016 0.000 2.556 175 F HA 0.216 4.743 4.527 0.000 0.000 0.314 175 F C 1.082 176.891 175.800 0.015 0.000 1.106 175 F CA -0.703 57.308 58.000 0.018 0.000 0.911 175 F CB 1.767 40.783 39.000 0.027 0.000 1.190 175 F HN -0.228 nan 8.300 nan 0.000 0.448 176 S N -0.529 115.274 115.700 0.171 0.000 2.439 176 S HA -0.030 4.440 4.470 0.000 0.000 0.224 176 S C 0.393 175.054 174.600 0.101 0.000 1.029 176 S CA 0.150 58.411 58.200 0.102 0.000 0.946 176 S CB -0.108 63.127 63.200 0.058 0.000 0.797 176 S HN 0.673 nan 8.310 nan 0.000 0.504 177 D N 1.421 121.890 120.400 0.115 0.000 2.343 177 D HA 0.260 4.900 4.640 0.000 0.000 0.255 177 D C 1.175 177.512 176.300 0.062 0.000 1.187 177 D CA 0.271 54.313 54.000 0.070 0.000 0.875 177 D CB 1.374 42.205 40.800 0.052 0.000 1.136 177 D HN 0.311 nan 8.370 nan 0.000 0.469 178 G N 4.067 112.894 108.800 0.045 0.000 2.443 178 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 178 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 178 G C 1.343 176.262 174.900 0.031 0.000 1.131 178 G CA 0.351 45.475 45.100 0.039 0.000 0.775 178 G HN 0.554 nan 8.290 nan 0.000 0.547 179 N N -0.105 118.609 118.700 0.023 0.000 2.250 179 N HA -0.029 4.711 4.740 0.000 0.000 0.181 179 N C 2.096 177.623 175.510 0.028 0.000 1.017 179 N CA 0.723 53.786 53.050 0.022 0.000 0.866 179 N CB -0.016 38.475 38.487 0.006 0.000 0.985 179 N HN 0.134 nan 8.380 nan 0.000 0.429 180 V N 1.608 121.521 119.914 -0.001 0.000 2.343 180 V HA -0.237 3.883 4.120 0.000 0.000 0.247 180 V C 2.037 178.122 176.094 -0.014 0.000 1.051 180 V CA 1.628 63.910 62.300 -0.031 0.000 1.036 180 V CB -0.390 31.391 31.823 -0.070 0.000 0.654 180 V HN 0.288 nan 8.190 nan 0.000 0.451 181 K N -0.000 120.393 120.400 -0.011 0.000 2.147 181 K HA -0.123 4.197 4.320 0.000 0.000 0.205 181 K C 2.263 178.866 176.600 0.006 0.000 1.049 181 K CA 1.396 57.674 56.287 -0.016 0.000 0.936 181 K CB -0.351 32.175 32.500 0.042 0.000 0.722 181 K HN 0.496 nan 8.250 nan 0.000 0.446 182 A N 0.969 123.811 122.820 0.036 0.000 1.898 182 A HA -0.156 4.164 4.320 0.000 0.000 0.216 182 A C 1.953 179.563 177.584 0.043 0.000 1.181 182 A CA 0.964 53.021 52.037 0.033 0.000 0.620 182 A CB -0.641 18.383 19.000 0.040 0.000 0.819 182 A HN 0.363 nan 8.150 nan 0.000 0.442 183 F N 0.823 120.732 119.950 -0.070 0.000 2.095 183 F HA -0.182 4.345 4.527 0.000 0.000 0.298 183 F C 1.811 177.555 175.800 -0.093 0.000 1.104 183 F CA 1.912 59.867 58.000 -0.076 0.000 1.232 183 F CB -0.232 38.718 39.000 -0.083 0.000 0.987 183 F HN 0.141 nan 8.300 nan 0.000 0.475 184 L N -0.127 121.075 121.223 -0.035 0.000 2.201 184 L HA -0.174 4.166 4.340 0.000 0.000 0.212 184 L C 2.170 178.939 176.870 -0.170 0.000 1.105 184 L CA 0.760 55.504 54.840 -0.161 0.000 0.775 184 L CB -0.687 41.265 42.059 -0.179 0.000 0.913 184 L HN 0.199 nan 8.230 nan 0.000 0.440 185 Q N -0.016 119.713 119.800 -0.119 0.000 2.444 185 Q HA 0.101 4.442 4.340 0.000 0.000 0.206 185 Q C 1.276 177.203 176.000 -0.121 0.000 0.948 185 Q CA 0.666 56.414 55.803 -0.091 0.000 0.946 185 Q CB 0.285 28.995 28.738 -0.046 0.000 1.027 185 Q HN 0.428 nan 8.270 nan 0.000 0.513 186 A N 0.688 123.387 122.820 -0.200 0.000 2.822 186 A HA -0.157 4.163 4.320 0.000 0.000 0.287 186 A C -0.034 177.480 177.584 -0.116 0.000 1.479 186 A CA 1.240 53.150 52.037 -0.212 0.000 0.779 186 A CB -2.072 16.810 19.000 -0.196 0.000 1.022 186 A HN 0.182 nan 8.150 nan 0.000 0.532 187 T N 1.004 115.511 114.554 -0.079 0.000 3.078 187 T HA 0.562 4.912 4.350 0.000 0.000 0.328 187 T C -0.215 174.477 174.700 -0.014 0.000 0.987 187 T CA 0.272 62.349 62.100 -0.039 0.000 1.049 187 T CB 1.299 70.149 68.868 -0.030 0.000 1.011 187 T HN 1.168 nan 8.240 nan 0.000 0.463 188 T N 0.068 114.622 114.554 -0.000 0.000 2.829 188 T HA 0.729 5.079 4.350 0.000 0.000 0.280 188 T C 0.566 175.276 174.700 0.016 0.000 0.999 188 T CA -0.874 61.239 62.100 0.022 0.000 0.983 188 T CB 1.423 70.322 68.868 0.052 0.000 0.968 188 T HN 0.510 nan 8.240 nan 0.000 0.446 189 T N 0.145 114.709 114.554 0.017 0.000 2.788 189 T HA 0.266 4.616 4.350 0.000 0.000 0.280 189 T C 0.691 175.400 174.700 0.015 0.000 0.984 189 T CA -0.552 61.556 62.100 0.013 0.000 0.972 189 T CB 0.440 69.315 68.868 0.011 0.000 1.039 189 T HN 0.493 nan 8.240 nan 0.000 0.530 190 D N 0.052 120.459 120.400 0.012 0.000 2.149 190 D HA -0.093 4.547 4.640 0.000 0.000 0.198 190 D C 1.909 178.215 176.300 0.011 0.000 0.990 190 D CA 1.303 55.309 54.000 0.011 0.000 0.839 190 D CB -0.118 40.687 40.800 0.008 0.000 0.948 190 D HN 0.787 nan 8.370 nan 0.000 0.460 191 E N 0.223 120.430 120.200 0.010 0.000 2.077 191 E HA -0.133 4.217 4.350 0.000 0.000 0.193 191 E C 1.739 178.346 176.600 0.012 0.000 0.989 191 E CA 0.793 57.198 56.400 0.009 0.000 0.800 191 E CB 0.040 29.745 29.700 0.009 0.000 0.746 191 E HN 0.324 nan 8.360 nan 0.000 0.452 192 N N 0.098 118.808 118.700 0.017 0.000 2.120 192 N HA -0.151 4.589 4.740 0.000 0.000 0.188 192 N C 1.615 177.140 175.510 0.024 0.000 1.024 192 N CA 1.043 54.107 53.050 0.023 0.000 0.852 192 N CB 0.056 38.564 38.487 0.035 0.000 1.003 192 N HN 0.017 nan 8.380 nan 0.000 0.424 193 K N 0.173 120.588 120.400 0.026 0.000 2.057 193 K HA -0.067 4.253 4.320 0.000 0.000 0.207 193 K C 1.998 178.605 176.600 0.011 0.000 1.049 193 K CA 1.399 57.702 56.287 0.026 0.000 0.931 193 K CB -0.239 32.277 32.500 0.027 0.000 0.714 193 K HN 0.184 nan 8.250 nan 0.000 0.440 194 T N 1.172 115.730 114.554 0.007 0.000 2.720 194 T HA -0.192 4.158 4.350 0.000 0.000 0.268 194 T C 1.997 176.693 174.700 -0.006 0.000 1.037 194 T CA 1.571 63.672 62.100 0.001 0.000 1.144 194 T CB -0.263 68.607 68.868 0.002 0.000 0.864 194 T HN 0.351 nan 8.240 nan 0.000 0.444 195 A N 0.814 123.631 122.820 -0.005 0.000 1.930 195 A HA 0.110 4.430 4.320 0.000 0.000 0.217 195 A C 2.284 179.851 177.584 -0.029 0.000 1.175 195 A CA 0.985 53.015 52.037 -0.013 0.000 0.627 195 A CB -0.686 18.309 19.000 -0.008 0.000 0.815 195 A HN 0.469 nan 8.150 nan 0.000 0.443 196 L N -0.935 120.269 121.223 -0.032 0.000 2.109 196 L HA -0.213 4.127 4.340 0.000 0.000 0.207 196 L C 2.809 179.639 176.870 -0.068 0.000 1.086 196 L CA 1.283 56.081 54.840 -0.070 0.000 0.760 196 L CB -0.537 41.482 42.059 -0.066 0.000 0.910 196 L HN 0.442 nan 8.230 nan 0.000 0.437 197 Q N -0.255 119.524 119.800 -0.036 0.000 2.096 197 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 197 Q C 2.246 178.226 176.000 -0.033 0.000 0.982 197 Q CA 1.719 57.504 55.803 -0.029 0.000 0.850 197 Q CB -0.173 28.557 28.738 -0.013 0.000 0.901 197 Q HN 0.546 nan 8.270 nan 0.000 0.422 198 Q N 0.083 119.865 119.800 -0.029 0.000 2.226 198 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 198 Q C 1.944 177.922 176.000 -0.036 0.000 0.975 198 Q CA 0.820 56.607 55.803 -0.027 0.000 0.866 198 Q CB -0.004 28.722 28.738 -0.020 0.000 0.915 198 Q HN 0.418 nan 8.270 nan 0.000 0.440 199 L N -0.195 120.997 121.223 -0.052 0.000 2.376 199 L HA -0.092 4.248 4.340 0.000 0.000 0.219 199 L C 1.793 178.623 176.870 -0.067 0.000 1.133 199 L CA 0.617 55.419 54.840 -0.063 0.000 0.816 199 L CB -0.033 41.970 42.059 -0.093 0.000 0.933 199 L HN 0.242 nan 8.230 nan 0.000 0.449 200 L N -1.640 119.544 121.223 -0.065 0.000 2.515 200 L HA 0.185 4.525 4.340 0.000 0.000 0.223 200 L C 0.075 176.923 176.870 -0.038 0.000 1.079 200 L CA 0.022 54.826 54.840 -0.060 0.000 0.857 200 L CB 0.819 42.837 42.059 -0.069 0.000 1.050 200 L HN -0.103 nan 8.230 nan 0.000 0.476 201 V N -0.769 119.126 119.914 -0.030 0.000 2.686 201 V HA 0.162 4.282 4.120 0.000 0.000 0.306 201 V C 0.574 176.657 176.094 -0.018 0.000 1.065 201 V CA -0.113 62.175 62.300 -0.021 0.000 0.894 201 V CB 2.029 33.842 31.823 -0.016 0.000 1.004 201 V HN 0.172 nan 8.190 nan 0.000 0.424 202 S N 2.127 117.819 115.700 -0.014 0.000 2.492 202 S HA 0.074 4.544 4.470 0.000 0.000 0.218 202 S C 0.784 175.379 174.600 -0.009 0.000 1.016 202 S CA 0.088 58.281 58.200 -0.012 0.000 0.916 202 S CB -0.048 63.145 63.200 -0.011 0.000 0.791 202 S HN 0.710 nan 8.310 nan 0.000 0.513 203 N N 1.764 120.459 118.700 -0.008 0.000 2.452 203 N HA 0.263 5.004 4.740 0.000 0.000 0.266 203 N C 1.096 176.603 175.510 -0.005 0.000 1.175 203 N CA 0.612 53.659 53.050 -0.006 0.000 0.945 203 N CB 1.387 39.871 38.487 -0.005 0.000 1.063 203 N HN 0.309 nan 8.380 nan 0.000 0.472 204 A N 4.041 126.859 122.820 -0.004 0.000 1.972 204 A HA -0.138 4.182 4.320 0.000 0.000 0.219 204 A C 1.508 179.090 177.584 -0.002 0.000 1.169 204 A CA 1.254 53.289 52.037 -0.004 0.000 0.635 204 A CB -0.040 18.958 19.000 -0.003 0.000 0.810 204 A HN 0.774 nan 8.150 nan 0.000 0.446 205 D N -0.307 120.092 120.400 -0.002 0.000 2.162 205 D HA -0.051 4.589 4.640 0.000 0.000 0.203 205 D C 2.034 178.334 176.300 -0.001 0.000 0.967 205 D CA 1.222 55.221 54.000 -0.001 0.000 0.840 205 D CB -0.192 40.608 40.800 -0.000 0.000 0.972 205 D HN 0.261 nan 8.370 nan 0.000 0.482 206 V N 1.610 121.523 119.914 -0.002 0.000 2.358 206 V HA -0.195 3.925 4.120 0.000 0.000 0.246 206 V C 2.673 178.766 176.094 -0.003 0.000 1.047 206 V CA 1.017 63.315 62.300 -0.002 0.000 1.035 206 V CB -0.475 31.346 31.823 -0.003 0.000 0.658 206 V HN 0.159 nan 8.190 nan 0.000 0.452 207 L N 0.541 121.762 121.223 -0.004 0.000 2.083 207 L HA -0.105 4.235 4.340 0.000 0.000 0.209 207 L C 2.662 179.531 176.870 -0.002 0.000 1.083 207 L CA 1.708 56.545 54.840 -0.004 0.000 0.752 207 L CB -1.179 40.876 42.059 -0.006 0.000 0.899 207 L HN 0.469 nan 8.230 nan 0.000 0.433 208 G N 0.296 109.096 108.800 -0.001 0.000 2.440 208 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 208 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 208 G C 1.580 176.481 174.900 0.001 0.000 1.154 208 G CA 0.905 46.005 45.100 0.000 0.000 0.767 208 G HN 0.242 nan 8.290 nan 0.000 0.552 209 L N 0.497 121.721 121.223 0.001 0.000 2.046 209 L HA 0.082 4.422 4.340 0.000 0.000 0.208 209 L C 2.669 179.540 176.870 0.002 0.000 1.077 209 L CA 1.398 56.239 54.840 0.002 0.000 0.747 209 L CB -0.401 41.659 42.059 0.002 0.000 0.896 209 L HN 0.214 nan 8.230 nan 0.000 0.432 210 L N -0.555 120.669 121.223 0.001 0.000 2.191 210 L HA -0.157 4.183 4.340 0.000 0.000 0.212 210 L C 2.615 179.487 176.870 0.004 0.000 1.103 210 L CA 1.230 56.071 54.840 0.003 0.000 0.769 210 L CB -0.811 41.249 42.059 0.001 0.000 0.908 210 L HN 0.540 nan 8.230 nan 0.000 0.438 211 S N -0.396 115.305 115.700 0.003 0.000 2.447 211 S HA -0.046 4.424 4.470 0.000 0.000 0.233 211 S C 1.775 176.377 174.600 0.004 0.000 1.006 211 S CA 0.783 58.985 58.200 0.003 0.000 0.957 211 S CB -0.119 63.082 63.200 0.002 0.000 0.773 211 S HN 0.572 nan 8.310 nan 0.000 0.507 212 G N 1.248 110.051 108.800 0.004 0.000 2.205 212 G HA2 -0.300 3.660 3.960 0.000 0.000 0.261 212 G HA3 -0.300 3.660 3.960 0.000 0.000 0.261 212 G C 0.162 175.063 174.900 0.003 0.000 0.980 212 G CA 0.309 45.411 45.100 0.004 0.000 0.632 212 G HN 0.747 nan 8.290 nan 0.000 0.533 213 N N 1.049 119.751 118.700 0.003 0.000 2.723 213 N HA 0.393 5.133 4.740 0.000 0.000 0.290 213 N C -2.380 173.132 175.510 0.002 0.000 1.882 213 N CA -1.395 51.656 53.050 0.003 0.000 0.851 213 N CB 1.204 39.692 38.487 0.002 0.000 1.234 213 N HN 0.227 nan 8.380 nan 0.000 0.491 214 P HA 0.103 nan 4.420 nan 0.000 0.269 214 P C 0.255 177.557 177.300 0.002 0.000 1.209 214 P CA -0.032 63.069 63.100 0.002 0.000 0.776 214 P CB 0.504 32.205 31.700 0.002 0.000 0.876 215 T N -1.677 112.878 114.554 0.002 0.000 2.766 215 T HA 0.028 4.378 4.350 0.000 0.000 0.295 215 T C 1.519 176.220 174.700 0.002 0.000 1.024 215 T CA 0.166 62.267 62.100 0.002 0.000 1.018 215 T CB 0.164 69.033 68.868 0.001 0.000 1.002 215 T HN 0.372 nan 8.240 nan 0.000 0.532 216 S N 0.361 116.062 115.700 0.002 0.000 2.374 216 S HA -0.186 4.284 4.470 0.000 0.000 0.227 216 S C 1.529 176.131 174.600 0.003 0.000 1.037 216 S CA 1.956 60.158 58.200 0.003 0.000 1.024 216 S CB -1.050 62.151 63.200 0.002 0.000 0.861 216 S HN 0.768 nan 8.310 nan 0.000 0.456 217 D N 1.412 121.814 120.400 0.002 0.000 2.117 217 D HA -0.050 4.590 4.640 0.000 0.000 0.197 217 D C 1.979 178.280 176.300 0.002 0.000 0.987 217 D CA 0.978 54.979 54.000 0.002 0.000 0.829 217 D CB -0.708 40.093 40.800 0.002 0.000 0.961 217 D HN 0.414 nan 8.370 nan 0.000 0.460 218 N N 0.905 119.607 118.700 0.002 0.000 2.104 218 N HA -0.138 4.602 4.740 0.000 0.000 0.190 218 N C 1.635 177.147 175.510 0.003 0.000 1.024 218 N CA 0.861 53.912 53.050 0.002 0.000 0.853 218 N CB -0.146 38.342 38.487 0.002 0.000 1.008 218 N HN 0.296 nan 8.380 nan 0.000 0.424 219 K N 0.631 121.033 120.400 0.003 0.000 2.026 219 K HA -0.022 4.298 4.320 0.000 0.000 0.208 219 K C 2.169 178.772 176.600 0.005 0.000 1.048 219 K CA 0.911 57.201 56.287 0.004 0.000 0.929 219 K CB -0.216 32.287 32.500 0.005 0.000 0.713 219 K HN 0.131 nan 8.250 nan 0.000 0.439 220 I N 1.744 122.317 120.570 0.005 0.000 2.163 220 I HA -0.325 3.845 4.170 0.000 0.000 0.243 220 I C 1.841 177.961 176.117 0.005 0.000 1.085 220 I CA 1.167 62.470 61.300 0.006 0.000 1.347 220 I CB -0.364 37.639 38.000 0.006 0.000 1.044 220 I HN 0.191 nan 8.210 nan 0.000 0.408 221 N N 0.609 119.311 118.700 0.004 0.000 2.244 221 N HA -0.086 4.654 4.740 0.000 0.000 0.183 221 N C 1.892 177.404 175.510 0.003 0.000 1.016 221 N CA 1.131 54.183 53.050 0.003 0.000 0.866 221 N CB -0.298 38.190 38.487 0.002 0.000 0.980 221 N HN 0.323 nan 8.380 nan 0.000 0.430 222 L N 0.563 121.788 121.223 0.003 0.000 2.093 222 L HA -0.045 4.295 4.340 0.000 0.000 0.208 222 L C 2.399 179.271 176.870 0.004 0.000 1.085 222 L CA 0.922 55.764 54.840 0.003 0.000 0.755 222 L CB -0.151 41.910 42.059 0.003 0.000 0.904 222 L HN 0.092 nan 8.230 nan 0.000 0.435 223 R N -0.754 119.749 120.500 0.005 0.000 2.066 223 R HA -0.116 4.224 4.340 0.000 0.000 0.232 223 R C 2.277 178.580 176.300 0.005 0.000 1.131 223 R CA 1.832 57.935 56.100 0.006 0.000 0.955 223 R CB -0.739 29.566 30.300 0.008 0.000 0.851 223 R HN 0.306 nan 8.270 nan 0.000 0.432 224 T N 1.672 116.228 114.554 0.004 0.000 2.684 224 T HA -0.226 4.124 4.350 0.000 0.000 0.267 224 T C 1.753 176.454 174.700 0.002 0.000 1.036 224 T CA 1.593 63.694 62.100 0.003 0.000 1.148 224 T CB -0.175 68.694 68.868 0.003 0.000 0.863 224 T HN 0.243 nan 8.240 nan 0.000 0.436 225 M N 0.958 120.559 119.600 0.002 0.000 2.144 225 M HA -0.089 4.391 4.480 0.000 0.000 0.260 225 M C 1.904 178.204 176.300 0.000 0.000 1.067 225 M CA 1.727 57.028 55.300 0.001 0.000 1.095 225 M CB -0.227 32.374 32.600 0.001 0.000 1.365 225 M HN 0.452 nan 8.290 nan 0.000 0.406 226 I N -3.997 116.574 120.570 0.001 0.000 3.956 226 I HA 0.400 4.570 4.170 0.000 0.000 0.333 226 I C 0.990 177.107 176.117 0.000 0.000 1.302 226 I CA 0.438 61.739 61.300 0.001 0.000 1.122 226 I CB -0.298 37.703 38.000 0.001 0.000 1.013 226 I HN 0.415 nan 8.210 nan 0.000 0.405 227 G N 1.989 110.789 108.800 0.000 0.000 2.221 227 G HA2 -0.204 3.756 3.960 0.000 0.000 0.265 227 G HA3 -0.204 3.756 3.960 0.000 0.000 0.265 227 G C 0.286 175.186 174.900 -0.000 0.000 1.041 227 G CA 0.172 45.272 45.100 -0.001 0.000 0.807 227 G HN 0.947 nan 8.290 nan 0.000 0.502 228 A N -0.580 122.241 122.820 0.003 0.000 2.302 228 A HA 0.893 5.213 4.320 0.000 0.000 0.285 228 A C 0.982 178.571 177.584 0.008 0.000 1.105 228 A CA 0.568 52.607 52.037 0.005 0.000 0.816 228 A CB 1.060 20.065 19.000 0.007 0.000 1.067 228 A HN 1.681 nan 8.150 nan 0.000 0.489 229 G N -0.741 108.066 108.800 0.011 0.000 2.521 229 G HA2 0.581 4.541 3.960 0.000 0.000 0.323 229 G HA3 0.581 4.541 3.960 0.000 0.000 0.323 229 G C 0.138 175.057 174.900 0.032 0.000 1.211 229 G CA 0.070 45.183 45.100 0.021 0.000 0.979 229 G HN 1.647 nan 8.290 nan 0.000 0.490 230 V N -1.790 118.152 119.914 0.046 0.000 3.214 230 V HA 0.547 4.667 4.120 0.000 0.000 0.306 230 V C -2.089 174.048 176.094 0.072 0.000 1.078 230 V CA -1.766 60.564 62.300 0.049 0.000 1.077 230 V CB 0.334 32.184 31.823 0.044 0.000 1.121 230 V HN 0.512 nan 8.190 nan 0.000 0.468 231 P HA 0.161 nan 4.420 nan 0.000 0.262 231 P C -1.200 176.159 177.300 0.099 0.000 1.199 231 P CA 0.403 63.543 63.100 0.067 0.000 0.763 231 P CB -0.208 31.511 31.700 0.031 0.000 0.790 232 Y N 2.642 122.942 120.300 -0.000 0.000 2.313 232 Y HA 0.404 4.954 4.550 -0.000 0.000 0.332 232 Y C 0.203 176.103 175.900 -0.000 0.000 1.071 232 Y CA -0.233 57.867 58.100 -0.000 0.000 1.169 232 Y CB 1.074 39.534 38.460 -0.000 0.000 1.192 232 Y HN 0.250 nan 8.280 nan 0.000 0.487 233 S N 7.020 122.303 115.700 -0.695 0.000 2.498 233 S HA 0.367 4.837 4.470 0.000 0.000 0.317 233 S C -1.339 172.717 174.600 -0.907 0.000 1.090 233 S CA -0.838 57.024 58.200 -0.564 0.000 1.089 233 S CB 0.281 63.306 63.200 -0.291 0.000 0.997 233 S HN 0.720 nan 8.310 nan 0.000 0.470 234 L N 8.550 129.458 121.223 -0.525 0.000 2.530 234 L HA 0.436 4.776 4.340 0.000 0.000 0.273 234 L C -1.960 174.818 176.870 -0.153 0.000 1.141 234 L CA -0.850 53.847 54.840 -0.237 0.000 0.905 234 L CB 0.061 42.149 42.059 0.049 0.000 1.202 234 L HN 0.453 nan 8.230 nan 0.000 0.473 235 P HA 0.342 nan 4.420 nan 0.000 0.281 235 P C -1.036 176.253 177.300 -0.019 0.000 1.249 235 P CA -0.687 62.374 63.100 -0.066 0.000 0.810 235 P CB 1.081 32.752 31.700 -0.048 0.000 1.008 236 A N 2.026 124.835 122.820 -0.018 0.000 2.498 236 A HA 0.423 4.743 4.320 0.000 0.000 0.239 236 A C 0.794 178.380 177.584 0.004 0.000 1.068 236 A CA 0.007 52.041 52.037 -0.004 0.000 0.766 236 A CB -0.641 18.355 19.000 -0.007 0.000 1.003 236 A HN 0.723 nan 8.150 nan 0.000 0.497 237 A N 2.504 125.329 122.820 0.010 0.000 2.565 237 A HA 0.479 4.799 4.320 0.000 0.000 0.237 237 A C 0.966 178.554 177.584 0.007 0.000 1.053 237 A CA 0.861 52.905 52.037 0.012 0.000 0.755 237 A CB -0.499 18.509 19.000 0.012 0.000 0.980 237 A HN 1.808 nan 8.150 nan 0.000 0.506 238 T N -1.760 112.799 114.554 0.008 0.000 2.910 238 T HA 0.541 4.891 4.350 0.000 0.000 0.287 238 T C 1.130 175.834 174.700 0.006 0.000 1.050 238 T CA 0.141 62.245 62.100 0.006 0.000 1.011 238 T CB 0.867 69.738 68.868 0.004 0.000 1.195 238 T HN 1.011 nan 8.240 nan 0.000 0.540 239 T N -1.754 112.803 114.554 0.005 0.000 3.007 239 T HA -0.051 4.299 4.350 0.000 0.000 0.270 239 T C 1.713 176.417 174.700 0.006 0.000 1.107 239 T CA 1.535 63.638 62.100 0.005 0.000 1.118 239 T CB -1.002 67.868 68.868 0.004 0.000 0.889 239 T HN 0.905 nan 8.240 nan 0.000 0.506 240 T N -2.145 112.413 114.554 0.006 0.000 2.969 240 T HA 0.247 4.597 4.350 0.000 0.000 0.250 240 T C 0.547 175.253 174.700 0.010 0.000 1.021 240 T CA -0.194 61.910 62.100 0.007 0.000 1.003 240 T CB 0.200 69.072 68.868 0.006 0.000 1.040 240 T HN 0.297 nan 8.240 nan 0.000 0.492 241 T N 2.632 117.193 114.554 0.012 0.000 2.841 241 T HA 0.581 4.931 4.350 0.000 0.000 0.285 241 T C -0.261 174.451 174.700 0.021 0.000 0.991 241 T CA -0.732 61.378 62.100 0.017 0.000 0.966 241 T CB 1.684 70.562 68.868 0.017 0.000 0.962 241 T HN 0.226 nan 8.240 nan 0.000 0.438 242 L N 2.670 123.908 121.223 0.025 0.000 2.559 242 L HA 0.452 4.792 4.340 0.000 0.000 0.282 242 L C 1.085 177.979 176.870 0.041 0.000 1.232 242 L CA 0.483 55.341 54.840 0.030 0.000 0.885 242 L CB 0.024 42.101 42.059 0.031 0.000 1.131 242 L HN 0.908 nan 8.230 nan 0.000 0.498 243 G N 1.456 110.280 108.800 0.039 0.000 2.600 243 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 243 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 243 G C -0.818 174.106 174.900 0.040 0.000 1.408 243 G CA -0.210 44.917 45.100 0.044 0.000 0.782 243 G HN 0.780 nan 8.290 nan 0.000 0.482 244 G N -1.496 107.328 108.800 0.039 0.000 2.537 244 G HA2 0.695 4.655 3.960 0.000 0.000 0.273 244 G HA3 0.695 4.655 3.960 0.000 0.000 0.273 244 G C 0.030 174.941 174.900 0.019 0.000 1.189 244 G CA 0.346 45.465 45.100 0.032 0.000 0.881 244 G HN 1.658 nan 8.290 nan 0.000 0.535 245 V N -2.121 117.803 119.914 0.016 0.000 3.126 245 V HA 0.712 4.832 4.120 0.000 0.000 0.314 245 V C -0.345 175.754 176.094 0.009 0.000 1.138 245 V CA -1.540 60.767 62.300 0.011 0.000 1.034 245 V CB 1.886 33.715 31.823 0.010 0.000 1.075 245 V HN 0.686 nan 8.190 nan 0.000 0.442 246 K N 0.923 121.327 120.400 0.006 0.000 2.098 246 K HA 0.424 4.744 4.320 0.000 0.000 0.261 246 K C -0.483 176.120 176.600 0.006 0.000 0.987 246 K CA -0.735 55.556 56.287 0.006 0.000 0.916 246 K CB 1.613 34.115 32.500 0.003 0.000 1.039 246 K HN 0.740 nan 8.250 nan 0.000 0.455 247 K N 0.948 121.352 120.400 0.005 0.000 2.368 247 K HA 0.086 4.406 4.320 0.000 0.000 0.282 247 K C 0.108 176.711 176.600 0.004 0.000 1.035 247 K CA -0.206 56.084 56.287 0.005 0.000 0.973 247 K CB 0.651 33.154 32.500 0.005 0.000 0.957 247 K HN 0.777 nan 8.250 nan 0.000 0.474 248 G N 2.252 111.054 108.800 0.003 0.000 2.491 248 G HA2 0.319 4.279 3.960 0.000 0.000 0.242 248 G HA3 0.319 4.279 3.960 0.000 0.000 0.242 248 G C -0.215 174.686 174.900 0.002 0.000 1.266 248 G CA -0.274 44.828 45.100 0.003 0.000 0.844 248 G HN 0.858 nan 8.290 nan 0.000 0.571 249 A N 0.892 123.713 122.820 0.002 0.000 2.455 249 A HA 0.558 4.878 4.320 0.000 0.000 0.244 249 A C 1.213 178.798 177.584 0.002 0.000 1.099 249 A CA 0.451 52.489 52.037 0.002 0.000 0.786 249 A CB -0.160 18.841 19.000 0.001 0.000 1.051 249 A HN 2.007 nan 8.150 nan 0.000 0.508 250 A N -0.449 122.372 122.820 0.002 0.000 2.498 250 A HA 0.468 4.788 4.320 0.000 0.000 0.239 250 A C 0.137 177.721 177.584 0.001 0.000 1.068 250 A CA 0.523 52.561 52.037 0.001 0.000 0.766 250 A CB -0.061 18.939 19.000 0.001 0.000 1.003 250 A HN 2.214 nan 8.150 nan 0.000 0.497 251 V N 2.740 122.654 119.914 0.001 0.000 2.577 251 V HA 0.603 4.723 4.120 0.000 0.000 0.303 251 V C -0.012 176.082 176.094 0.001 0.000 1.042 251 V CA -0.283 62.018 62.300 0.001 0.000 0.872 251 V CB 1.687 33.511 31.823 0.001 0.000 0.998 251 V HN 0.967 nan 8.190 nan 0.000 0.423 252 T N 5.988 120.543 114.554 0.001 0.000 2.901 252 T HA 0.589 4.939 4.350 0.000 0.000 0.301 252 T C 0.626 175.326 174.700 0.001 0.000 1.012 252 T CA 0.467 62.568 62.100 0.001 0.000 1.135 252 T CB 1.151 70.020 68.868 0.001 0.000 0.936 252 T HN 1.475 nan 8.240 nan 0.000 0.539 253 A N 2.936 125.757 122.820 0.001 0.000 2.507 253 A HA 0.389 4.709 4.320 0.000 0.000 0.235 253 A C 0.856 178.440 177.584 0.001 0.000 1.070 253 A CA -0.354 51.684 52.037 0.001 0.000 0.768 253 A CB 0.063 19.064 19.000 0.001 0.000 1.011 253 A HN 0.749 nan 8.150 nan 0.000 0.502 254 S N -0.106 115.594 115.700 0.001 0.000 2.513 254 S HA 0.432 4.902 4.470 0.000 0.000 0.276 254 S C 0.878 175.478 174.600 0.001 0.000 1.254 254 S CA 0.109 58.309 58.200 0.001 0.000 1.053 254 S CB 0.273 63.473 63.200 0.001 0.000 0.958 254 S HN 1.212 nan 8.310 nan 0.000 0.491 255 T N 2.012 116.566 114.554 0.001 0.000 3.266 255 T HA 0.538 4.888 4.350 0.000 0.000 0.278 255 T C 0.367 175.067 174.700 0.000 0.000 1.010 255 T CA -0.185 61.916 62.100 0.000 0.000 0.909 255 T CB -0.026 68.843 68.868 0.000 0.000 1.122 255 T HN 0.721 nan 8.240 nan 0.000 0.536 256 A N 1.706 124.526 122.820 0.000 0.000 2.511 256 A HA 0.488 4.808 4.320 0.000 0.000 0.242 256 A C 1.469 179.053 177.584 0.000 0.000 1.069 256 A CA 0.202 52.239 52.037 0.000 0.000 0.763 256 A CB 0.135 19.136 19.000 0.000 0.000 1.001 256 A HN 0.623 nan 8.150 nan 0.000 0.498 257 T N -1.419 113.135 114.554 0.000 0.000 3.010 257 T HA 0.297 4.647 4.350 0.000 0.000 0.257 257 T C -0.016 174.685 174.700 0.000 0.000 1.020 257 T CA 0.472 62.572 62.100 0.000 0.000 0.938 257 T CB -0.406 68.462 68.868 0.000 0.000 1.049 257 T HN 0.779 nan 8.240 nan 0.000 0.522 258 D N -0.278 120.122 120.400 0.000 0.000 2.493 258 D HA 0.524 5.164 4.640 0.000 0.000 0.239 258 D C 1.026 177.326 176.300 0.000 0.000 1.049 258 D CA -1.026 52.974 54.000 0.000 0.000 1.008 258 D CB 1.330 42.131 40.800 0.000 0.000 1.398 258 D HN -0.170 nan 8.370 nan 0.000 0.513 259 V N 0.522 120.436 119.914 0.000 0.000 2.295 259 V HA -0.197 3.923 4.120 0.000 0.000 0.246 259 V C 2.525 178.620 176.094 0.000 0.000 1.049 259 V CA 2.458 64.758 62.300 0.000 0.000 1.024 259 V CB -1.164 30.659 31.823 0.000 0.000 0.648 259 V HN 0.805 nan 8.190 nan 0.000 0.447 260 A N 0.087 122.908 122.820 0.000 0.000 1.917 260 A HA -0.278 4.042 4.320 0.000 0.000 0.219 260 A C 2.396 179.981 177.584 0.000 0.000 1.182 260 A CA 2.837 54.874 52.037 0.000 0.000 0.633 260 A CB -1.039 17.961 19.000 0.000 0.000 0.819 260 A HN 0.541 nan 8.150 nan 0.000 0.448 261 T N 0.022 114.576 114.554 0.000 0.000 2.812 261 T HA 0.120 4.470 4.350 0.000 0.000 0.264 261 T C 2.253 176.954 174.700 0.000 0.000 1.042 261 T CA 1.300 63.400 62.100 0.000 0.000 1.140 261 T CB -0.485 68.383 68.868 0.000 0.000 0.870 261 T HN 0.610 nan 8.240 nan 0.000 0.445 262 A N 1.183 124.003 122.820 0.000 0.000 1.917 262 A HA -0.088 4.233 4.320 0.000 0.000 0.219 262 A C 2.567 180.151 177.584 0.001 0.000 1.182 262 A CA 1.473 53.510 52.037 0.000 0.000 0.633 262 A CB -1.109 17.891 19.000 0.000 0.000 0.819 262 A HN 0.355 nan 8.150 nan 0.000 0.448 263 V N 0.136 120.051 119.914 0.000 0.000 2.427 263 V HA -0.234 3.886 4.120 0.000 0.000 0.248 263 V C 2.520 178.615 176.094 0.001 0.000 1.051 263 V CA 2.235 64.535 62.300 0.000 0.000 1.048 263 V CB -0.585 31.238 31.823 0.000 0.000 0.666 263 V HN 0.698 nan 8.190 nan 0.000 0.456 264 K N 0.140 120.541 120.400 0.000 0.000 2.032 264 K HA -0.258 4.063 4.320 0.000 0.000 0.209 264 K C 1.816 178.416 176.600 0.001 0.000 1.048 264 K CA 2.185 58.473 56.287 0.000 0.000 0.927 264 K CB -0.259 32.241 32.500 0.000 0.000 0.712 264 K HN 0.459 nan 8.250 nan 0.000 0.441 265 D N 0.995 121.395 120.400 0.001 0.000 2.117 265 D HA -0.170 4.471 4.640 0.000 0.000 0.198 265 D C 1.946 178.246 176.300 0.001 0.000 0.982 265 D CA 0.758 54.758 54.000 0.001 0.000 0.828 265 D CB -0.349 40.451 40.800 0.001 0.000 0.967 265 D HN 0.177 nan 8.370 nan 0.000 0.464 266 L N 1.525 122.748 121.223 0.001 0.000 2.012 266 L HA -0.168 4.172 4.340 0.000 0.000 0.210 266 L C 1.535 178.405 176.870 0.001 0.000 1.073 266 L CA 1.752 56.592 54.840 0.001 0.000 0.748 266 L CB -0.755 41.304 42.059 0.001 0.000 0.891 266 L HN -0.112 nan 8.230 nan 0.000 0.431 267 N N -0.670 118.030 118.700 0.001 0.000 2.223 267 N HA -0.133 4.607 4.740 0.000 0.000 0.185 267 N C 1.898 177.408 175.510 0.001 0.000 1.016 267 N CA 1.391 54.441 53.050 0.001 0.000 0.863 267 N CB -0.270 38.217 38.487 0.001 0.000 0.983 267 N HN 0.403 nan 8.380 nan 0.000 0.429 268 S N 0.974 116.675 115.700 0.001 0.000 2.368 268 S HA -0.074 4.397 4.470 0.000 0.000 0.225 268 S C 1.879 176.479 174.600 0.001 0.000 1.030 268 S CA 0.450 58.651 58.200 0.001 0.000 0.999 268 S CB -0.230 62.971 63.200 0.001 0.000 0.844 268 S HN 0.225 nan 8.310 nan 0.000 0.459 269 L N 2.030 123.254 121.223 0.001 0.000 2.046 269 L HA 0.017 4.357 4.340 0.000 0.000 0.208 269 L C 1.885 178.755 176.870 0.001 0.000 1.077 269 L CA 1.569 56.410 54.840 0.001 0.000 0.747 269 L CB -0.611 41.448 42.059 0.001 0.000 0.896 269 L HN 0.285 nan 8.230 nan 0.000 0.432 270 I N -0.573 119.998 120.570 0.001 0.000 2.208 270 I HA -0.331 3.839 4.170 0.000 0.000 0.245 270 I C 2.473 178.591 176.117 0.001 0.000 1.097 270 I CA 1.815 63.115 61.300 0.001 0.000 1.363 270 I CB -0.822 37.179 38.000 0.001 0.000 1.051 270 I HN 0.515 nan 8.210 nan 0.000 0.413 271 T N -1.449 113.105 114.554 0.001 0.000 2.777 271 T HA -0.105 4.245 4.350 0.000 0.000 0.266 271 T C 1.901 176.602 174.700 0.001 0.000 1.040 271 T CA 1.165 63.265 62.100 0.001 0.000 1.141 271 T CB -0.916 67.953 68.868 0.001 0.000 0.868 271 T HN 0.119 nan 8.240 nan 0.000 0.444 272 V N 1.877 121.792 119.914 0.001 0.000 2.287 272 V HA -0.116 4.004 4.120 0.000 0.000 0.248 272 V C 2.818 178.913 176.094 0.002 0.000 1.053 272 V CA 1.867 64.168 62.300 0.001 0.000 1.027 272 V CB -0.734 31.090 31.823 0.001 0.000 0.646 272 V HN 0.492 nan 8.190 nan 0.000 0.447 273 L N -0.896 120.328 121.223 0.002 0.000 2.141 273 L HA -0.160 4.180 4.340 0.000 0.000 0.209 273 L C 2.557 179.428 176.870 0.002 0.000 1.094 273 L CA 1.473 56.314 54.840 0.002 0.000 0.763 273 L CB -0.595 41.465 42.059 0.002 0.000 0.908 273 L HN 0.274 nan 8.230 nan 0.000 0.437 274 K N -0.088 120.313 120.400 0.001 0.000 2.057 274 K HA -0.113 4.207 4.320 0.000 0.000 0.206 274 K C 1.900 178.501 176.600 0.001 0.000 1.050 274 K CA 1.139 57.427 56.287 0.001 0.000 0.935 274 K CB -0.155 32.345 32.500 0.001 0.000 0.715 274 K HN 0.235 nan 8.250 nan 0.000 0.439 275 N N 0.978 119.679 118.700 0.001 0.000 2.205 275 N HA -0.144 4.596 4.740 0.000 0.000 0.186 275 N C 1.333 176.843 175.510 0.001 0.000 1.015 275 N CA 1.276 54.326 53.050 0.001 0.000 0.862 275 N CB -0.153 38.334 38.487 0.001 0.000 0.986 275 N HN 0.175 nan 8.380 nan 0.000 0.429 276 A N -0.440 122.380 122.820 0.001 0.000 2.251 276 A HA 0.421 4.741 4.320 0.000 0.000 0.209 276 A C 1.357 178.942 177.584 0.002 0.000 1.187 276 A CA 0.572 52.611 52.037 0.002 0.000 0.823 276 A CB -0.463 18.539 19.000 0.003 0.000 0.846 276 A HN 0.275 nan 8.150 nan 0.000 0.486 277 G N -0.229 108.572 108.800 0.002 0.000 2.225 277 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 277 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 277 G C 0.686 175.588 174.900 0.003 0.000 1.024 277 G CA 0.719 45.820 45.100 0.002 0.000 0.784 277 G HN 0.506 nan 8.290 nan 0.000 0.507 278 I N -0.194 120.378 120.570 0.003 0.000 2.584 278 I HA 0.200 4.370 4.170 0.000 0.000 0.255 278 I C 1.624 177.744 176.117 0.004 0.000 1.145 278 I CA 1.116 62.419 61.300 0.004 0.000 1.462 278 I CB -0.076 37.926 38.000 0.004 0.000 1.102 278 I HN 0.522 nan 8.210 nan 0.000 0.433 279 I N -3.447 117.125 120.570 0.003 0.000 2.892 279 I HA 0.476 4.647 4.170 0.000 0.000 0.306 279 I C -0.276 175.842 176.117 0.002 0.000 1.078 279 I CA -0.760 60.541 61.300 0.002 0.000 1.032 279 I CB 1.921 39.922 38.000 0.002 0.000 1.229 279 I HN -0.296 nan 8.210 nan 0.000 0.435 280 S N 3.605 119.306 115.700 0.002 0.000 2.576 280 S HA 0.478 4.948 4.470 0.000 0.000 0.276 280 S C 0.108 174.708 174.600 0.001 0.000 1.339 280 S CA -0.551 57.649 58.200 0.001 0.000 1.039 280 S CB 0.866 64.067 63.200 0.001 0.000 0.902 280 S HN 0.394 nan 8.310 nan 0.000 0.516 281 L N 0.000 121.223 121.223 0.001 0.000 2.949 281 L HA 0.000 4.340 4.340 0.000 0.000 0.249 281 L CA 0.000 54.840 54.840 0.000 0.000 0.813 281 L CB 0.000 42.059 42.059 0.000 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502