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 2f31_1_A DATA FIRST_RESID 135 DATA SEQUENCE SAMMYIQELR SGLRDMHLLS CLESLRVSLN NNPVSWVQTF GAEGLASLLD DATA SEQUENCE ILKRLHDEKX XXXXNYDSRN QHEIIRCLKA FMNNKFGIKT MLETEEGILL DATA SEQUENCE LVRAMDPAVP NMMIDAAKLL SALCILPQPE DMNERVLEAM TERAEMDEVE DATA SEQUENCE RFQPLLDGLK SGTSIALKVG CLQLINALIT PAEELDFRVH IRSELMRLGL DATA SEQUENCE HQVLQELREI ENEDMKVQLC VFDEQGDEDF FDL 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 135 S HA 0.000 nan 4.470 nan 0.000 0.327 135 S C 0.000 174.840 174.600 0.400 0.000 1.055 135 S CA 0.000 58.354 58.200 0.257 0.000 1.107 135 S CB 0.000 63.450 63.200 0.416 0.000 0.593 136 A N 3.104 126.100 122.820 0.294 0.000 1.917 136 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 136 A C 2.119 179.798 177.584 0.157 0.000 1.182 136 A CA 2.242 54.217 52.037 -0.103 0.000 0.633 136 A CB -0.892 17.709 19.000 -0.667 0.000 0.819 136 A HN 0.643 nan 8.150 nan 0.000 0.448 137 M N -1.596 118.056 119.600 0.087 0.000 2.254 137 M HA -0.037 4.442 4.480 -0.001 0.000 0.265 137 M C 2.084 178.439 176.300 0.091 0.000 1.066 137 M CA 0.966 56.306 55.300 0.067 0.000 1.123 137 M CB -0.655 31.960 32.600 0.025 0.000 1.388 137 M HN 0.317 nan 8.290 nan 0.000 0.425 138 M N -0.514 119.133 119.600 0.079 0.000 2.175 138 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 138 M C 2.106 178.435 176.300 0.049 0.000 1.063 138 M CA 1.624 56.938 55.300 0.023 0.000 1.119 138 M CB -1.266 31.298 32.600 -0.061 0.000 1.377 138 M HN 0.165 nan 8.290 nan 0.000 0.415 139 Y N 1.122 121.535 120.300 0.189 0.000 2.053 139 Y HA -0.218 4.332 4.550 -0.001 0.000 0.277 139 Y C 2.467 178.502 175.900 0.225 0.000 1.159 139 Y CA 1.615 59.856 58.100 0.235 0.000 1.125 139 Y CB -0.999 37.660 38.460 0.330 0.000 0.969 139 Y HN 0.138 nan 8.280 nan 0.000 0.492 140 I N -0.272 120.537 120.570 0.398 0.000 2.118 140 I HA -0.421 3.749 4.170 -0.001 0.000 0.241 140 I C 2.431 178.608 176.117 0.101 0.000 1.070 140 I CA 1.727 63.127 61.300 0.166 0.000 1.327 140 I CB -0.726 37.288 38.000 0.023 0.000 1.034 140 I HN 0.372 nan 8.210 nan 0.000 0.405 141 Q N 0.391 120.243 119.800 0.087 0.000 2.061 141 Q HA -0.302 4.038 4.340 -0.001 0.000 0.204 141 Q C 2.182 178.219 176.000 0.062 0.000 0.984 141 Q CA 1.974 57.810 55.803 0.054 0.000 0.846 141 Q CB -0.325 28.437 28.738 0.041 0.000 0.902 141 Q HN 0.550 nan 8.270 nan 0.000 0.421 142 E N 0.565 120.818 120.200 0.089 0.000 2.153 142 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 142 E C 1.832 178.470 176.600 0.064 0.000 0.988 142 E CA 0.507 56.961 56.400 0.091 0.000 0.811 142 E CB 0.067 29.842 29.700 0.125 0.000 0.746 142 E HN 0.280 nan 8.360 nan 0.000 0.466 143 L N -0.068 121.213 121.223 0.095 0.000 2.418 143 L HA 0.027 4.366 4.340 -0.001 0.000 0.218 143 L C 2.037 178.919 176.870 0.019 0.000 1.125 143 L CA 0.437 55.315 54.840 0.063 0.000 0.835 143 L CB 0.062 42.191 42.059 0.116 0.000 0.953 143 L HN -0.014 nan 8.230 nan 0.000 0.454 144 R N -0.962 119.550 120.500 0.020 0.000 2.334 144 R HA 0.061 4.400 4.340 -0.001 0.000 0.216 144 R C 1.965 178.266 176.300 0.001 0.000 0.905 144 R CA 0.647 56.749 56.100 0.002 0.000 1.064 144 R CB 0.202 30.502 30.300 0.000 0.000 1.046 144 R HN 0.274 nan 8.270 nan 0.000 0.508 145 S N -0.493 115.209 115.700 0.003 0.000 2.593 145 S HA 0.090 4.560 4.470 -0.001 0.000 0.217 145 S C 1.324 175.922 174.600 -0.003 0.000 0.966 145 S CA 0.452 58.657 58.200 0.009 0.000 0.914 145 S CB 0.480 63.698 63.200 0.030 0.000 0.776 145 S HN 0.434 nan 8.310 nan 0.000 0.523 146 G N 0.995 109.782 108.800 -0.022 0.000 2.132 146 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.234 146 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.234 146 G C -0.109 174.763 174.900 -0.047 0.000 0.989 146 G CA -0.007 45.078 45.100 -0.026 0.000 0.676 146 G HN 0.815 nan 8.290 nan 0.000 0.522 147 L N -1.478 119.682 121.223 -0.105 0.000 2.479 147 L HA 0.852 5.191 4.340 -0.001 0.000 0.270 147 L C 0.583 177.360 176.870 -0.154 0.000 1.236 147 L CA -0.628 54.090 54.840 -0.204 0.000 0.823 147 L CB -0.232 41.476 42.059 -0.585 0.000 1.098 147 L HN 0.318 nan 8.230 nan 0.000 0.500 148 R N -0.112 120.299 120.500 -0.147 0.000 2.643 148 R HA 0.421 4.760 4.340 -0.001 0.000 0.269 148 R C -0.879 175.338 176.300 -0.138 0.000 1.037 148 R CA -0.682 55.360 56.100 -0.097 0.000 0.894 148 R CB 1.599 31.866 30.300 -0.053 0.000 1.238 148 R HN 0.886 nan 8.270 nan 0.000 0.459 149 D N 0.128 120.433 120.400 -0.159 0.000 4.235 149 D HA -0.280 4.359 4.640 -0.001 0.000 0.139 149 D C 0.781 176.735 176.300 -0.576 0.000 0.834 149 D CA 1.701 55.462 54.000 -0.399 0.000 1.081 149 D CB -0.632 39.913 40.800 -0.425 0.000 0.567 149 D HN 0.481 nan 8.370 nan 0.000 0.575 150 M N 0.338 119.463 119.600 -0.792 0.000 2.254 150 M HA -0.011 4.469 4.480 -0.001 0.000 0.265 150 M C 2.075 178.327 176.300 -0.080 0.000 1.066 150 M CA 2.393 57.434 55.300 -0.432 0.000 1.123 150 M CB -0.540 31.869 32.600 -0.319 0.000 1.388 150 M HN 0.485 nan 8.290 nan 0.000 0.425 151 H N -0.852 118.123 119.070 -0.159 0.000 2.321 151 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 151 H C 1.901 177.207 175.328 -0.036 0.000 1.087 151 H CA 1.622 57.628 56.048 -0.071 0.000 1.319 151 H CB -0.014 29.712 29.762 -0.060 0.000 1.379 151 H HN 0.359 nan 8.280 nan 0.000 0.501 152 L N 1.012 122.144 121.223 -0.150 0.000 1.971 152 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 152 L C 2.519 179.377 176.870 -0.021 0.000 1.072 152 L CA 1.524 56.284 54.840 -0.134 0.000 0.758 152 L CB -1.203 40.785 42.059 -0.118 0.000 0.889 152 L HN 0.387 nan 8.230 nan 0.000 0.433 153 L N -0.793 120.431 121.223 0.001 0.000 1.997 153 L HA -0.265 4.074 4.340 -0.001 0.000 0.216 153 L C 2.746 179.654 176.870 0.063 0.000 1.074 153 L CA 2.351 57.224 54.840 0.055 0.000 0.763 153 L CB -1.371 40.760 42.059 0.120 0.000 0.890 153 L HN 0.533 nan 8.230 nan 0.000 0.434 154 S N -1.858 113.889 115.700 0.077 0.000 2.368 154 S HA -0.249 4.220 4.470 -0.001 0.000 0.225 154 S C 2.358 177.028 174.600 0.116 0.000 1.030 154 S CA 1.450 59.705 58.200 0.093 0.000 0.999 154 S CB -0.896 62.365 63.200 0.102 0.000 0.844 154 S HN 0.775 nan 8.310 nan 0.000 0.459 155 C N 1.101 120.490 119.300 0.148 0.000 2.450 155 C HA 0.175 4.634 4.460 -0.001 0.000 0.279 155 C C 2.446 177.528 174.990 0.153 0.000 1.335 155 C CA 0.469 59.605 59.018 0.197 0.000 1.749 155 C CB -1.711 26.149 27.740 0.200 0.000 1.963 155 C HN 0.653 nan 8.230 nan 0.000 0.501 156 L N 0.631 121.900 121.223 0.077 0.000 2.083 156 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 156 L C 2.826 179.696 176.870 0.000 0.000 1.083 156 L CA 1.928 56.784 54.840 0.027 0.000 0.752 156 L CB -0.707 41.363 42.059 0.018 0.000 0.899 156 L HN 0.453 nan 8.230 nan 0.000 0.433 157 E N -0.673 119.540 120.200 0.023 0.000 2.028 157 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 157 E C 2.356 178.959 176.600 0.005 0.000 0.988 157 E CA 1.370 57.774 56.400 0.007 0.000 0.799 157 E CB -0.047 29.667 29.700 0.024 0.000 0.755 157 E HN 0.245 nan 8.360 nan 0.000 0.447 158 S N 0.570 116.305 115.700 0.058 0.000 2.359 158 S HA -0.202 4.267 4.470 -0.001 0.000 0.223 158 S C 1.956 176.563 174.600 0.012 0.000 1.039 158 S CA 1.233 59.497 58.200 0.107 0.000 1.042 158 S CB -0.301 63.052 63.200 0.255 0.000 0.915 158 S HN 0.185 nan 8.310 nan 0.000 0.439 159 L N 2.469 123.613 121.223 -0.132 0.000 2.012 159 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 159 L C 2.468 179.148 176.870 -0.317 0.000 1.073 159 L CA 1.971 56.485 54.840 -0.544 0.000 0.748 159 L CB -1.051 40.714 42.059 -0.490 0.000 0.891 159 L HN 0.267 nan 8.230 nan 0.000 0.431 160 R N -0.639 119.762 120.500 -0.165 0.000 2.094 160 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 160 R C 2.080 178.314 176.300 -0.110 0.000 1.137 160 R CA 2.328 58.364 56.100 -0.108 0.000 0.943 160 R CB -0.596 29.664 30.300 -0.067 0.000 0.850 160 R HN 0.389 nan 8.270 nan 0.000 0.433 161 V N 0.525 120.377 119.914 -0.104 0.000 2.261 161 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 161 V C 2.456 178.446 176.094 -0.174 0.000 1.047 161 V CA 2.066 64.302 62.300 -0.105 0.000 1.015 161 V CB -0.620 31.158 31.823 -0.075 0.000 0.642 161 V HN 0.380 nan 8.190 nan 0.000 0.446 162 S N 0.336 115.893 115.700 -0.239 0.000 2.389 162 S HA -0.285 4.185 4.470 -0.001 0.000 0.229 162 S C 1.893 176.201 174.600 -0.485 0.000 1.048 162 S CA 2.227 60.148 58.200 -0.465 0.000 1.117 162 S CB -0.647 62.239 63.200 -0.523 0.000 1.020 162 S HN 0.471 nan 8.310 nan 0.000 0.430 163 L N 1.302 122.369 121.223 -0.259 0.000 2.189 163 L HA -0.183 4.157 4.340 -0.001 0.000 0.214 163 L C 2.271 179.112 176.870 -0.049 0.000 1.097 163 L CA 1.296 56.111 54.840 -0.041 0.000 0.764 163 L CB -0.571 41.508 42.059 0.033 0.000 0.900 163 L HN 0.353 nan 8.230 nan 0.000 0.436 164 N N -0.418 118.228 118.700 -0.091 0.000 2.290 164 N HA -0.118 4.622 4.740 -0.001 0.000 0.179 164 N C 1.600 177.062 175.510 -0.079 0.000 1.016 164 N CA 0.968 53.982 53.050 -0.060 0.000 0.871 164 N CB 0.146 38.600 38.487 -0.056 0.000 0.987 164 N HN 0.156 nan 8.380 nan 0.000 0.431 165 N N -0.065 118.555 118.700 -0.133 0.000 2.395 165 N HA 0.035 4.775 4.740 -0.001 0.000 0.175 165 N C -0.478 174.942 175.510 -0.150 0.000 1.029 165 N CA 0.304 53.275 53.050 -0.131 0.000 0.897 165 N CB -0.247 38.151 38.487 -0.148 0.000 0.991 165 N HN 0.230 nan 8.380 nan 0.000 0.441 166 N N 1.469 120.037 118.700 -0.221 0.000 2.483 166 N HA 0.274 5.013 4.740 -0.001 0.000 0.269 166 N C -2.249 173.234 175.510 -0.044 0.000 1.209 166 N CA -1.060 51.854 53.050 -0.226 0.000 0.969 166 N CB 0.222 38.375 38.487 -0.556 0.000 1.173 166 N HN 0.056 nan 8.380 nan 0.000 0.475 167 P HA 0.108 nan 4.420 nan 0.000 0.274 167 P C 0.868 178.227 177.300 0.098 0.000 1.260 167 P CA -0.446 62.683 63.100 0.049 0.000 0.793 167 P CB 0.653 32.380 31.700 0.046 0.000 1.048 168 V N 0.103 120.047 119.914 0.051 0.000 2.759 168 V HA -0.191 3.929 4.120 -0.001 0.000 0.256 168 V C 2.135 178.216 176.094 -0.021 0.000 1.080 168 V CA 2.437 64.751 62.300 0.024 0.000 1.101 168 V CB -1.382 30.442 31.823 0.002 0.000 0.698 168 V HN 0.635 nan 8.190 nan 0.000 0.477 169 S N -1.523 114.183 115.700 0.010 0.000 2.406 169 S HA -0.235 4.234 4.470 -0.001 0.000 0.228 169 S C 1.581 176.203 174.600 0.037 0.000 1.020 169 S CA 1.077 59.263 58.200 -0.023 0.000 0.965 169 S CB -0.643 62.563 63.200 0.011 0.000 0.798 169 S HN 0.755 nan 8.310 nan 0.000 0.488 170 W N 2.546 123.823 121.300 -0.038 0.000 2.402 170 W HA -0.002 4.658 4.660 -0.001 0.000 0.286 170 W C 1.863 178.408 176.519 0.044 0.000 1.221 170 W CA 0.835 58.187 57.345 0.012 0.000 1.257 170 W CB -0.166 29.306 29.460 0.019 0.000 1.120 170 W HN 0.077 nan 8.180 nan 0.000 0.551 171 V N 0.726 120.776 119.914 0.226 0.000 2.548 171 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 171 V C 2.088 178.189 176.094 0.012 0.000 1.055 171 V CA 2.174 64.569 62.300 0.157 0.000 1.065 171 V CB -0.885 31.008 31.823 0.115 0.000 0.681 171 V HN 0.271 nan 8.190 nan 0.000 0.462 172 Q N -0.028 119.577 119.800 -0.325 0.000 2.083 172 Q HA -0.134 4.206 4.340 -0.001 0.000 0.198 172 Q C 2.330 178.180 176.000 -0.251 0.000 0.969 172 Q CA 1.854 57.239 55.803 -0.697 0.000 0.838 172 Q CB -0.612 27.547 28.738 -0.965 0.000 0.900 172 Q HN 0.597 nan 8.270 nan 0.000 0.436 173 T N 1.470 115.896 114.554 -0.213 0.000 2.680 173 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 173 T C 1.386 175.995 174.700 -0.153 0.000 1.033 173 T CA 1.639 63.624 62.100 -0.190 0.000 1.152 173 T CB -0.424 68.288 68.868 -0.260 0.000 0.859 173 T HN 0.237 nan 8.240 nan 0.000 0.452 174 F N 1.733 121.483 119.950 -0.332 0.000 2.163 174 F HA 0.239 4.765 4.527 -0.001 0.000 0.297 174 F C 1.769 177.619 175.800 0.084 0.000 1.094 174 F CA 0.777 58.653 58.000 -0.207 0.000 1.290 174 F CB -0.949 37.900 39.000 -0.251 0.000 1.017 174 F HN 0.404 nan 8.300 nan 0.000 0.483 175 G N 0.168 109.145 108.800 0.295 0.000 2.581 175 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.289 175 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.289 175 G C 1.011 176.068 174.900 0.262 0.000 1.303 175 G CA 0.525 45.880 45.100 0.426 0.000 0.931 175 G HN 0.992 nan 8.290 nan 0.000 0.555 176 A N -1.364 121.559 122.820 0.172 0.000 2.016 176 A HA 0.225 4.544 4.320 -0.001 0.000 0.217 176 A C 2.127 179.654 177.584 -0.094 0.000 1.162 176 A CA 2.152 54.211 52.037 0.036 0.000 0.662 176 A CB -0.384 18.640 19.000 0.040 0.000 0.812 176 A HN 0.802 nan 8.150 nan 0.000 0.450 177 E N 0.179 120.308 120.200 -0.119 0.000 2.072 177 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 177 E C 2.030 178.435 176.600 -0.325 0.000 0.985 177 E CA 1.143 57.438 56.400 -0.176 0.000 0.801 177 E CB -0.695 28.918 29.700 -0.146 0.000 0.750 177 E HN 0.475 nan 8.360 nan 0.000 0.452 178 G N 1.372 109.807 108.800 -0.608 0.000 2.434 178 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.214 178 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.214 178 G C 1.510 175.989 174.900 -0.702 0.000 1.202 178 G CA 0.769 45.112 45.100 -1.261 0.000 0.788 178 G HN 0.209 nan 8.290 nan 0.000 0.539 179 L N 1.655 122.561 121.223 -0.528 0.000 2.034 179 L HA -0.168 4.171 4.340 -0.001 0.000 0.217 179 L C 3.028 179.737 176.870 -0.268 0.000 1.077 179 L CA 2.568 57.137 54.840 -0.453 0.000 0.769 179 L CB -0.806 40.893 42.059 -0.599 0.000 0.890 179 L HN 0.272 nan 8.230 nan 0.000 0.435 180 A N -1.263 121.427 122.820 -0.217 0.000 1.933 180 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 180 A C 2.430 179.945 177.584 -0.114 0.000 1.175 180 A CA 2.059 54.011 52.037 -0.141 0.000 0.628 180 A CB -1.046 17.887 19.000 -0.112 0.000 0.814 180 A HN 0.699 nan 8.150 nan 0.000 0.444 181 S N -0.027 115.597 115.700 -0.126 0.000 2.402 181 S HA -0.044 4.426 4.470 -0.001 0.000 0.229 181 S C 1.871 176.443 174.600 -0.045 0.000 1.021 181 S CA 1.259 59.414 58.200 -0.076 0.000 0.974 181 S CB -0.659 62.504 63.200 -0.062 0.000 0.800 181 S HN 0.446 nan 8.310 nan 0.000 0.484 182 L N 0.861 122.057 121.223 -0.045 0.000 2.005 182 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 182 L C 2.665 179.498 176.870 -0.060 0.000 1.072 182 L CA 1.241 56.065 54.840 -0.027 0.000 0.744 182 L CB -0.696 41.354 42.059 -0.016 0.000 0.895 182 L HN 0.305 nan 8.230 nan 0.000 0.433 183 L N -0.446 120.727 121.223 -0.084 0.000 2.079 183 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 183 L C 2.234 179.070 176.870 -0.057 0.000 1.081 183 L CA 1.075 55.871 54.840 -0.072 0.000 0.752 183 L CB -0.742 41.270 42.059 -0.078 0.000 0.896 183 L HN 0.319 nan 8.230 nan 0.000 0.433 184 D N 0.397 120.764 120.400 -0.055 0.000 2.097 184 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 184 D C 2.280 178.554 176.300 -0.044 0.000 0.989 184 D CA 1.315 55.289 54.000 -0.043 0.000 0.827 184 D CB -0.108 40.669 40.800 -0.040 0.000 0.966 184 D HN 0.319 nan 8.370 nan 0.000 0.456 185 I N 0.299 120.841 120.570 -0.048 0.000 2.179 185 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 185 I C 2.394 178.460 176.117 -0.084 0.000 1.088 185 I CA 0.435 61.704 61.300 -0.052 0.000 1.357 185 I CB -0.363 37.611 38.000 -0.043 0.000 1.051 185 I HN 0.015 nan 8.210 nan 0.000 0.409 186 L N 1.473 122.629 121.223 -0.111 0.000 1.997 186 L HA -0.265 4.075 4.340 -0.001 0.000 0.216 186 L C 2.531 179.252 176.870 -0.249 0.000 1.074 186 L CA 1.990 56.698 54.840 -0.220 0.000 0.763 186 L CB -0.858 41.086 42.059 -0.192 0.000 0.890 186 L HN 0.138 nan 8.230 nan 0.000 0.434 187 K N -1.081 119.262 120.400 -0.095 0.000 2.063 187 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 187 K C 2.358 178.960 176.600 0.003 0.000 1.048 187 K CA 1.605 57.890 56.287 -0.003 0.000 0.928 187 K CB -0.109 32.399 32.500 0.013 0.000 0.713 187 K HN 0.273 nan 8.250 nan 0.000 0.442 188 R N 0.321 120.807 120.500 -0.023 0.000 2.083 188 R HA -0.117 4.223 4.340 -0.001 0.000 0.237 188 R C 2.375 178.670 176.300 -0.008 0.000 1.137 188 R CA 1.511 57.605 56.100 -0.010 0.000 0.951 188 R CB -0.273 30.016 30.300 -0.018 0.000 0.851 188 R HN 0.168 nan 8.270 nan 0.000 0.434 189 L N -0.804 120.390 121.223 -0.048 0.000 2.046 189 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 189 L C 2.385 179.266 176.870 0.019 0.000 1.077 189 L CA 1.181 55.999 54.840 -0.038 0.000 0.747 189 L CB -0.644 41.371 42.059 -0.074 0.000 0.896 189 L HN 0.246 nan 8.230 nan 0.000 0.432 190 H N -0.283 118.792 119.070 0.009 0.000 2.426 190 H HA -0.161 4.395 4.556 -0.001 0.000 0.298 190 H C 1.239 176.570 175.328 0.005 0.000 1.107 190 H CA 1.348 57.400 56.048 0.006 0.000 1.298 190 H CB -0.178 29.586 29.762 0.002 0.000 1.377 190 H HN 0.310 nan 8.280 nan 0.000 0.519 191 D N 0.250 120.724 120.400 0.124 0.000 2.363 191 D HA 0.099 4.739 4.640 -0.001 0.000 0.214 191 D C -0.212 176.116 176.300 0.047 0.000 1.093 191 D CA 0.184 54.227 54.000 0.073 0.000 0.837 191 D CB 0.524 41.357 40.800 0.055 0.000 0.948 191 D HN 0.397 nan 8.370 nan 0.000 0.507 192 E N 0.706 120.935 120.200 0.049 0.000 2.260 192 E HA 0.438 4.788 4.350 -0.001 0.000 0.266 192 E C -0.747 175.875 176.600 0.035 0.000 0.887 192 E CA -0.663 55.758 56.400 0.035 0.000 0.777 192 E CB 1.821 31.539 29.700 0.029 0.000 1.205 192 E HN -0.095 nan 8.360 nan 0.000 0.414 200 Y N 1.080 121.392 120.300 0.020 0.000 2.584 200 Y HA 0.327 4.876 4.550 -0.001 0.000 0.254 200 Y C 1.053 176.966 175.900 0.022 0.000 1.177 200 Y CA -0.355 57.758 58.100 0.022 0.000 1.216 200 Y CB 0.716 39.189 38.460 0.022 0.000 1.172 200 Y HN -0.133 nan 8.280 nan 0.000 0.529 201 D N 0.038 120.517 120.400 0.131 0.000 2.084 201 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 201 D C 2.059 178.403 176.300 0.072 0.000 0.990 201 D CA 1.798 55.850 54.000 0.087 0.000 0.826 201 D CB -0.130 40.709 40.800 0.064 0.000 0.971 201 D HN 0.136 nan 8.370 nan 0.000 0.453 202 S N 0.333 116.071 115.700 0.062 0.000 2.368 202 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 202 S C 1.969 176.629 174.600 0.100 0.000 1.030 202 S CA 0.910 59.149 58.200 0.065 0.000 0.999 202 S CB -0.030 63.196 63.200 0.042 0.000 0.844 202 S HN 0.172 nan 8.310 nan 0.000 0.459 203 R N 1.331 121.889 120.500 0.097 0.000 2.073 203 R HA 0.024 4.363 4.340 -0.001 0.000 0.234 203 R C 2.212 178.582 176.300 0.117 0.000 1.134 203 R CA 1.636 57.806 56.100 0.116 0.000 0.952 203 R CB -0.375 29.983 30.300 0.096 0.000 0.850 203 R HN 0.463 nan 8.270 nan 0.000 0.433 204 N N 0.037 118.803 118.700 0.110 0.000 2.058 204 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 204 N C 1.800 177.340 175.510 0.051 0.000 1.037 204 N CA 1.280 54.375 53.050 0.075 0.000 0.848 204 N CB -0.010 38.517 38.487 0.068 0.000 1.021 204 N HN 0.251 nan 8.380 nan 0.000 0.422 205 Q N -0.146 119.679 119.800 0.042 0.000 2.045 205 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 205 Q C 1.927 177.989 176.000 0.104 0.000 0.991 205 Q CA 1.628 57.440 55.803 0.016 0.000 0.851 205 Q CB -0.319 28.423 28.738 0.006 0.000 0.911 205 Q HN 0.591 nan 8.270 nan 0.000 0.418 206 H N -0.178 118.902 119.070 0.018 0.000 2.290 206 H HA -0.184 4.372 4.556 -0.001 0.000 0.298 206 H C 2.109 177.448 175.328 0.017 0.000 1.087 206 H CA 1.263 57.325 56.048 0.023 0.000 1.291 206 H CB 0.320 30.098 29.762 0.026 0.000 1.369 206 H HN 0.142 nan 8.280 nan 0.000 0.492 207 E N 0.748 120.991 120.200 0.072 0.000 2.118 207 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 207 E C 2.229 178.838 176.600 0.015 0.000 0.992 207 E CA 1.154 57.546 56.400 -0.013 0.000 0.804 207 E CB -0.232 29.464 29.700 -0.007 0.000 0.741 207 E HN 0.565 nan 8.360 nan 0.000 0.458 208 I N 0.019 120.608 120.570 0.032 0.000 2.127 208 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 208 I C 1.788 177.930 176.117 0.042 0.000 1.075 208 I CA 0.661 61.974 61.300 0.020 0.000 1.334 208 I CB -0.380 37.616 38.000 -0.008 0.000 1.040 208 I HN 0.172 nan 8.210 nan 0.000 0.405 209 I N 0.935 121.556 120.570 0.084 0.000 2.194 209 I HA -0.297 3.873 4.170 -0.001 0.000 0.246 209 I C 2.619 178.802 176.117 0.110 0.000 1.093 209 I CA 1.568 62.936 61.300 0.114 0.000 1.355 209 I CB -1.356 36.746 38.000 0.171 0.000 1.046 209 I HN 0.242 nan 8.210 nan 0.000 0.413 210 R N -0.451 120.107 120.500 0.096 0.000 2.081 210 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 210 R C 2.465 178.783 176.300 0.031 0.000 1.131 210 R CA 1.752 57.873 56.100 0.036 0.000 0.960 210 R CB -0.840 29.430 30.300 -0.051 0.000 0.856 210 R HN 0.348 nan 8.270 nan 0.000 0.436 211 C N 0.970 120.282 119.300 0.020 0.000 2.413 211 C HA -0.086 4.374 4.460 -0.001 0.000 0.276 211 C C 2.656 177.693 174.990 0.079 0.000 1.248 211 C CA 0.589 59.621 59.018 0.023 0.000 1.742 211 C CB -0.951 26.787 27.740 -0.003 0.000 2.017 211 C HN 0.446 nan 8.230 nan 0.000 0.481 212 L N 0.696 121.957 121.223 0.065 0.000 2.042 212 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 212 L C 2.754 179.707 176.870 0.139 0.000 1.076 212 L CA 1.706 56.596 54.840 0.083 0.000 0.749 212 L CB -0.752 41.333 42.059 0.044 0.000 0.893 212 L HN 0.419 nan 8.230 nan 0.000 0.432 213 K N 0.169 120.633 120.400 0.106 0.000 2.063 213 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 213 K C 2.081 178.748 176.600 0.112 0.000 1.048 213 K CA 1.502 57.848 56.287 0.099 0.000 0.928 213 K CB -0.033 32.511 32.500 0.074 0.000 0.713 213 K HN 0.299 nan 8.250 nan 0.000 0.442 214 A N 0.859 123.747 122.820 0.112 0.000 1.855 214 A HA -0.153 4.167 4.320 -0.001 0.000 0.215 214 A C 1.992 179.679 177.584 0.172 0.000 1.191 214 A CA 1.267 53.368 52.037 0.107 0.000 0.613 214 A CB -0.965 18.075 19.000 0.065 0.000 0.829 214 A HN 0.467 nan 8.150 nan 0.000 0.442 215 F N 0.633 120.626 119.950 0.072 0.000 2.085 215 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 215 F C 2.043 177.905 175.800 0.102 0.000 1.096 215 F CA 2.288 60.361 58.000 0.121 0.000 1.227 215 F CB -0.149 38.933 39.000 0.137 0.000 0.983 215 F HN 0.164 nan 8.300 nan 0.000 0.482 216 M N -0.343 119.435 119.600 0.296 0.000 2.568 216 M HA 0.016 4.495 4.480 -0.001 0.000 0.226 216 M C 0.627 176.979 176.300 0.087 0.000 1.148 216 M CA 0.205 55.607 55.300 0.170 0.000 1.007 216 M CB -0.409 32.297 32.600 0.177 0.000 1.651 216 M HN 0.029 nan 8.290 nan 0.000 0.488 217 N N 2.779 121.522 118.700 0.073 0.000 2.346 217 N HA 0.036 4.776 4.740 -0.001 0.000 0.225 217 N C -0.996 174.536 175.510 0.036 0.000 1.144 217 N CA -0.053 53.028 53.050 0.051 0.000 0.837 217 N CB -0.125 38.391 38.487 0.047 0.000 1.069 217 N HN 0.567 nan 8.380 nan 0.000 0.487 218 N N -2.794 115.925 118.700 0.031 0.000 2.823 218 N HA 0.214 4.953 4.740 -0.001 0.000 0.251 218 N C 0.182 175.713 175.510 0.035 0.000 1.392 218 N CA -0.789 52.281 53.050 0.034 0.000 0.864 218 N CB 1.147 39.658 38.487 0.039 0.000 1.481 218 N HN -0.324 nan 8.380 nan 0.000 0.508 219 K N -0.238 120.193 120.400 0.052 0.000 2.009 219 K HA -0.143 4.176 4.320 -0.001 0.000 0.210 219 K C 1.378 178.013 176.600 0.060 0.000 1.049 219 K CA 1.719 58.038 56.287 0.054 0.000 0.929 219 K CB -0.540 31.996 32.500 0.061 0.000 0.714 219 K HN 0.529 nan 8.250 nan 0.000 0.440 220 F N 1.768 121.687 119.950 -0.051 0.000 2.087 220 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 220 F C 2.115 177.859 175.800 -0.094 0.000 1.100 220 F CA 2.115 60.073 58.000 -0.070 0.000 1.226 220 F CB -0.845 38.095 39.000 -0.101 0.000 0.983 220 F HN 0.056 nan 8.300 nan 0.000 0.479 221 G N 0.664 109.258 108.800 -0.343 0.000 2.408 221 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 221 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 221 G C 1.825 176.694 174.900 -0.052 0.000 1.150 221 G CA 1.049 45.858 45.100 -0.485 0.000 0.776 221 G HN 0.498 nan 8.290 nan 0.000 0.542 222 I N 0.455 121.005 120.570 -0.033 0.000 2.142 222 I HA -0.185 3.984 4.170 -0.001 0.000 0.240 222 I C 2.711 178.818 176.117 -0.017 0.000 1.078 222 I CA 1.680 62.988 61.300 0.013 0.000 1.343 222 I CB -0.310 37.702 38.000 0.021 0.000 1.046 222 I HN 0.190 nan 8.210 nan 0.000 0.405 223 K N 0.711 121.074 120.400 -0.061 0.000 2.044 223 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 223 K C 1.987 178.530 176.600 -0.094 0.000 1.049 223 K CA 2.306 58.553 56.287 -0.066 0.000 0.927 223 K CB -0.098 32.364 32.500 -0.062 0.000 0.713 223 K HN 0.268 nan 8.250 nan 0.000 0.443 224 T N 0.843 115.279 114.554 -0.197 0.000 2.904 224 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 224 T C 1.619 176.303 174.700 -0.028 0.000 1.059 224 T CA 1.351 63.350 62.100 -0.168 0.000 1.137 224 T CB -0.150 68.488 68.868 -0.383 0.000 0.879 224 T HN 0.241 nan 8.240 nan 0.000 0.467 225 M N 1.181 120.803 119.600 0.037 0.000 2.132 225 M HA 0.123 4.602 4.480 -0.001 0.000 0.263 225 M C 1.764 178.061 176.300 -0.004 0.000 1.065 225 M CA 1.544 56.854 55.300 0.016 0.000 1.122 225 M CB -0.622 32.012 32.600 0.058 0.000 1.365 225 M HN 0.152 nan 8.290 nan 0.000 0.411 226 L N -0.702 120.520 121.223 -0.002 0.000 2.291 226 L HA -0.098 4.242 4.340 -0.001 0.000 0.214 226 L C 1.864 178.728 176.870 -0.009 0.000 1.120 226 L CA 0.838 55.677 54.840 -0.002 0.000 0.799 226 L CB -0.698 41.363 42.059 0.003 0.000 0.925 226 L HN 0.360 nan 8.230 nan 0.000 0.446 227 E N -0.281 119.907 120.200 -0.019 0.000 2.347 227 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 227 E C 0.888 177.477 176.600 -0.020 0.000 1.008 227 E CA 0.555 56.944 56.400 -0.018 0.000 0.852 227 E CB 0.036 29.722 29.700 -0.023 0.000 0.783 227 E HN 0.474 nan 8.360 nan 0.000 0.505 228 T N -1.209 113.330 114.554 -0.025 0.000 2.932 228 T HA 0.021 4.370 4.350 -0.001 0.000 0.312 228 T C 0.923 175.612 174.700 -0.018 0.000 1.071 228 T CA -0.287 61.796 62.100 -0.028 0.000 1.128 228 T CB 1.474 70.318 68.868 -0.040 0.000 0.984 228 T HN -0.001 nan 8.240 nan 0.000 0.549 229 E N 1.049 121.239 120.200 -0.017 0.000 2.051 229 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 229 E C 1.812 178.408 176.600 -0.007 0.000 0.991 229 E CA 1.307 57.700 56.400 -0.011 0.000 0.799 229 E CB 0.118 29.811 29.700 -0.011 0.000 0.748 229 E HN 0.771 nan 8.360 nan 0.000 0.449 230 E N -1.269 118.926 120.200 -0.009 0.000 2.562 230 E HA 0.070 4.420 4.350 -0.001 0.000 0.214 230 E C 1.607 178.210 176.600 0.006 0.000 0.979 230 E CA 0.063 56.464 56.400 0.000 0.000 1.002 230 E CB 1.168 30.870 29.700 0.004 0.000 1.048 230 E HN 0.222 nan 8.360 nan 0.000 0.488 231 G N 2.191 110.989 108.800 -0.005 0.000 2.402 231 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.216 231 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.216 231 G C 1.605 176.514 174.900 0.015 0.000 1.162 231 G CA 0.269 45.367 45.100 -0.003 0.000 0.777 231 G HN 0.089 nan 8.290 nan 0.000 0.539 232 I N 0.701 121.280 120.570 0.015 0.000 2.145 232 I HA -0.181 3.989 4.170 -0.001 0.000 0.244 232 I C 2.662 178.795 176.117 0.027 0.000 1.075 232 I CA 1.121 62.435 61.300 0.024 0.000 1.332 232 I CB -1.006 37.007 38.000 0.022 0.000 1.033 232 I HN 0.195 nan 8.210 nan 0.000 0.410 233 L N 0.743 121.979 121.223 0.021 0.000 2.141 233 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 233 L C 2.276 179.160 176.870 0.023 0.000 1.094 233 L CA 1.615 56.465 54.840 0.016 0.000 0.763 233 L CB -0.433 41.633 42.059 0.011 0.000 0.908 233 L HN 0.104 nan 8.230 nan 0.000 0.437 234 L N -1.499 119.760 121.223 0.060 0.000 2.313 234 L HA -0.098 4.242 4.340 -0.001 0.000 0.214 234 L C 2.291 179.263 176.870 0.169 0.000 1.119 234 L CA 0.432 55.358 54.840 0.145 0.000 0.809 234 L CB -0.314 41.842 42.059 0.161 0.000 0.933 234 L HN 0.282 nan 8.230 nan 0.000 0.449 235 L N -1.259 120.018 121.223 0.090 0.000 2.056 235 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 235 L C 2.470 179.363 176.870 0.039 0.000 1.078 235 L CA 0.844 55.729 54.840 0.074 0.000 0.749 235 L CB -0.513 41.578 42.059 0.053 0.000 0.901 235 L HN 0.034 nan 8.230 nan 0.000 0.433 236 V N -0.245 119.678 119.914 0.015 0.000 2.427 236 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 236 V C 2.541 178.604 176.094 -0.053 0.000 1.051 236 V CA 1.522 63.821 62.300 -0.002 0.000 1.048 236 V CB -0.533 31.293 31.823 0.005 0.000 0.666 236 V HN 0.384 nan 8.190 nan 0.000 0.456 237 R N -0.077 120.352 120.500 -0.118 0.000 2.237 237 R HA -0.023 4.317 4.340 -0.001 0.000 0.219 237 R C 2.166 178.251 176.300 -0.359 0.000 1.080 237 R CA 1.094 57.009 56.100 -0.309 0.000 0.995 237 R CB -0.332 29.656 30.300 -0.519 0.000 0.875 237 R HN 0.524 nan 8.270 nan 0.000 0.462 238 A N 0.651 123.412 122.820 -0.098 0.000 2.167 238 A HA 0.019 4.339 4.320 -0.001 0.000 0.214 238 A C 1.150 178.730 177.584 -0.006 0.000 1.151 238 A CA 0.378 52.450 52.037 0.058 0.000 0.735 238 A CB -0.079 19.009 19.000 0.145 0.000 0.802 238 A HN 0.149 nan 8.150 nan 0.000 0.467 239 M N 1.754 121.335 119.600 -0.031 0.000 3.254 239 M HA 0.097 4.576 4.480 -0.001 0.000 0.257 239 M C -0.718 175.560 176.300 -0.036 0.000 1.490 239 M CA -0.021 55.262 55.300 -0.029 0.000 1.620 239 M CB -0.576 32.016 32.600 -0.014 0.000 1.157 239 M HN 0.147 nan 8.290 nan 0.000 0.541 240 D N 4.139 124.517 120.400 -0.036 0.000 2.392 240 D HA 0.266 4.905 4.640 -0.001 0.000 0.228 240 D C -1.643 174.639 176.300 -0.030 0.000 1.074 240 D CA -2.231 51.750 54.000 -0.031 0.000 0.838 240 D CB 1.690 42.476 40.800 -0.022 0.000 1.067 240 D HN 0.139 nan 8.370 nan 0.000 0.511 241 P HA -0.161 nan 4.420 nan 0.000 0.222 241 P C 0.880 178.167 177.300 -0.022 0.000 1.142 241 P CA 0.720 63.806 63.100 -0.023 0.000 0.788 241 P CB 0.231 31.920 31.700 -0.018 0.000 0.767 242 A N -0.451 122.357 122.820 -0.019 0.000 2.119 242 A HA 0.078 4.397 4.320 -0.001 0.000 0.216 242 A C 1.312 178.886 177.584 -0.017 0.000 1.152 242 A CA 0.746 52.774 52.037 -0.015 0.000 0.708 242 A CB -0.321 18.673 19.000 -0.010 0.000 0.805 242 A HN 0.123 nan 8.150 nan 0.000 0.460 243 V N 1.545 121.443 119.914 -0.026 0.000 2.260 243 V HA 0.183 4.302 4.120 -0.001 0.000 0.263 243 V C -1.822 174.231 176.094 -0.067 0.000 1.036 243 V CA -0.816 61.461 62.300 -0.039 0.000 0.874 243 V CB 1.093 32.893 31.823 -0.038 0.000 1.116 243 V HN 0.290 nan 8.190 nan 0.000 0.454 244 P HA -0.050 nan 4.420 nan 0.000 0.219 244 P C 1.058 178.318 177.300 -0.067 0.000 1.150 244 P CA 1.054 64.125 63.100 -0.048 0.000 0.814 244 P CB 0.455 32.138 31.700 -0.027 0.000 0.787 245 N N -0.240 118.416 118.700 -0.072 0.000 2.270 245 N HA -0.070 4.669 4.740 -0.001 0.000 0.181 245 N C 1.858 177.205 175.510 -0.271 0.000 1.016 245 N CA 0.878 53.889 53.050 -0.066 0.000 0.870 245 N CB -0.725 37.802 38.487 0.066 0.000 0.979 245 N HN 0.237 nan 8.380 nan 0.000 0.431 246 M N 0.001 119.245 119.600 -0.593 0.000 2.200 246 M HA -0.047 4.432 4.480 -0.001 0.000 0.265 246 M C 2.140 178.290 176.300 -0.250 0.000 1.066 246 M CA 1.089 55.941 55.300 -0.746 0.000 1.127 246 M CB 0.026 32.234 32.600 -0.654 0.000 1.379 246 M HN 0.045 nan 8.290 nan 0.000 0.420 247 M N 0.827 120.333 119.600 -0.157 0.000 2.080 247 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 247 M C 1.818 178.089 176.300 -0.048 0.000 1.068 247 M CA 1.961 57.217 55.300 -0.074 0.000 1.109 247 M CB -0.312 32.255 32.600 -0.054 0.000 1.342 247 M HN 0.394 nan 8.290 nan 0.000 0.405 248 I N 0.719 121.259 120.570 -0.048 0.000 2.118 248 I HA -0.380 3.789 4.170 -0.001 0.000 0.241 248 I C 1.830 177.952 176.117 0.007 0.000 1.070 248 I CA 1.787 63.078 61.300 -0.015 0.000 1.327 248 I CB -0.786 37.213 38.000 -0.002 0.000 1.034 248 I HN 0.343 nan 8.210 nan 0.000 0.405 249 D N 0.859 121.270 120.400 0.018 0.000 2.144 249 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 249 D C 2.191 178.520 176.300 0.049 0.000 0.984 249 D CA 1.603 55.642 54.000 0.065 0.000 0.834 249 D CB -0.285 40.612 40.800 0.161 0.000 0.955 249 D HN 0.408 nan 8.370 nan 0.000 0.465 250 A N 0.824 123.658 122.820 0.023 0.000 1.929 250 A HA 0.093 4.412 4.320 -0.001 0.000 0.216 250 A C 2.288 179.889 177.584 0.028 0.000 1.176 250 A CA 1.780 53.836 52.037 0.031 0.000 0.628 250 A CB -0.636 18.380 19.000 0.026 0.000 0.816 250 A HN 0.217 nan 8.150 nan 0.000 0.444 251 A N 0.031 122.860 122.820 0.016 0.000 1.933 251 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 251 A C 2.091 179.689 177.584 0.023 0.000 1.175 251 A CA 1.850 53.897 52.037 0.016 0.000 0.628 251 A CB -0.418 18.584 19.000 0.003 0.000 0.814 251 A HN 0.540 nan 8.150 nan 0.000 0.444 252 K N -0.451 119.965 120.400 0.026 0.000 2.032 252 K HA -0.067 4.253 4.320 -0.001 0.000 0.209 252 K C 1.860 178.482 176.600 0.037 0.000 1.048 252 K CA 1.561 57.866 56.287 0.031 0.000 0.927 252 K CB -0.372 32.150 32.500 0.036 0.000 0.712 252 K HN 0.468 nan 8.250 nan 0.000 0.441 253 L N 0.786 122.035 121.223 0.044 0.000 2.109 253 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 253 L C 2.272 179.169 176.870 0.046 0.000 1.086 253 L CA 0.816 55.686 54.840 0.049 0.000 0.760 253 L CB -0.352 41.741 42.059 0.057 0.000 0.910 253 L HN 0.184 nan 8.230 nan 0.000 0.437 254 L N -1.002 120.247 121.223 0.043 0.000 2.083 254 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 254 L C 2.658 179.554 176.870 0.044 0.000 1.083 254 L CA 0.984 55.850 54.840 0.044 0.000 0.752 254 L CB -0.489 41.597 42.059 0.045 0.000 0.899 254 L HN 0.177 nan 8.230 nan 0.000 0.433 255 S N -0.187 115.536 115.700 0.039 0.000 2.383 255 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 255 S C 2.168 176.792 174.600 0.039 0.000 1.026 255 S CA 1.105 59.327 58.200 0.037 0.000 0.981 255 S CB -0.165 63.053 63.200 0.029 0.000 0.818 255 S HN 0.496 nan 8.310 nan 0.000 0.472 256 A N 1.457 124.300 122.820 0.039 0.000 1.929 256 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 256 A C 2.045 179.653 177.584 0.039 0.000 1.176 256 A CA 0.763 52.823 52.037 0.038 0.000 0.628 256 A CB -0.639 18.384 19.000 0.039 0.000 0.816 256 A HN 0.428 nan 8.150 nan 0.000 0.444 257 L N -0.598 120.650 121.223 0.042 0.000 2.013 257 L HA -0.311 4.028 4.340 -0.001 0.000 0.212 257 L C 2.717 179.612 176.870 0.041 0.000 1.073 257 L CA 1.548 56.413 54.840 0.040 0.000 0.753 257 L CB -0.918 41.166 42.059 0.041 0.000 0.890 257 L HN 0.476 nan 8.230 nan 0.000 0.432 258 C N 0.188 119.516 119.300 0.046 0.000 2.413 258 C HA -0.140 4.320 4.460 -0.001 0.000 0.277 258 C C 2.331 177.349 174.990 0.047 0.000 1.265 258 C CA 0.749 59.799 59.018 0.052 0.000 1.752 258 C CB -0.758 27.020 27.740 0.062 0.000 1.998 258 C HN 0.590 nan 8.230 nan 0.000 0.489 259 I N -1.853 118.742 120.570 0.042 0.000 3.855 259 I HA 0.255 4.424 4.170 -0.001 0.000 0.327 259 I C 0.079 176.216 176.117 0.033 0.000 1.359 259 I CA -0.244 61.079 61.300 0.038 0.000 1.142 259 I CB -0.444 37.579 38.000 0.037 0.000 1.041 259 I HN -0.000 nan 8.210 nan 0.000 0.403 260 L N 3.079 124.321 121.223 0.032 0.000 2.410 260 L HA 0.298 4.638 4.340 -0.001 0.000 0.273 260 L C -1.222 175.663 176.870 0.024 0.000 1.152 260 L CA -1.400 53.456 54.840 0.028 0.000 0.855 260 L CB 0.472 42.547 42.059 0.027 0.000 1.129 260 L HN -0.007 nan 8.230 nan 0.000 0.463 261 P HA -0.088 nan 4.420 nan 0.000 0.215 261 P C -0.176 177.134 177.300 0.017 0.000 1.157 261 P CA 1.119 64.230 63.100 0.019 0.000 0.863 261 P CB 0.291 32.002 31.700 0.019 0.000 0.787 262 Q N -1.724 118.086 119.800 0.017 0.000 2.378 262 Q HA 0.389 4.728 4.340 -0.001 0.000 0.276 262 Q C -2.358 173.651 176.000 0.014 0.000 1.083 262 Q CA -2.407 53.404 55.803 0.014 0.000 0.856 262 Q CB -0.172 28.575 28.738 0.014 0.000 1.383 262 Q HN -0.148 nan 8.270 nan 0.000 0.458 263 P HA -0.231 nan 4.420 nan 0.000 0.247 263 P C -0.479 176.826 177.300 0.009 0.000 1.063 263 P CA 1.250 64.355 63.100 0.009 0.000 0.761 263 P CB 0.046 31.751 31.700 0.009 0.000 0.630 264 E N 0.701 120.903 120.200 0.005 0.000 5.214 264 E HA -0.234 4.115 4.350 -0.001 0.000 0.185 264 E C -0.662 175.938 176.600 -0.001 0.000 1.449 264 E CA 1.100 57.499 56.400 -0.001 0.000 2.396 264 E CB -0.939 28.759 29.700 -0.004 0.000 2.017 264 E HN 0.516 nan 8.360 nan 0.000 0.486 265 D N 0.632 121.025 120.400 -0.011 0.000 2.456 265 D HA 0.165 4.805 4.640 -0.001 0.000 0.219 265 D C 0.558 176.858 176.300 0.001 0.000 1.126 265 D CA -0.152 53.842 54.000 -0.011 0.000 0.890 265 D CB 0.580 41.353 40.800 -0.045 0.000 1.025 265 D HN 0.216 nan 8.370 nan 0.000 0.511 266 M N 1.621 121.232 119.600 0.018 0.000 2.506 266 M HA -0.053 4.427 4.480 -0.001 0.000 0.260 266 M C 1.750 178.077 176.300 0.045 0.000 1.104 266 M CA 0.511 55.827 55.300 0.027 0.000 1.112 266 M CB -0.490 32.128 32.600 0.030 0.000 1.401 266 M HN 0.376 nan 8.290 nan 0.000 0.473 267 N N 1.114 119.848 118.700 0.056 0.000 2.120 267 N HA -0.218 4.522 4.740 -0.001 0.000 0.188 267 N C 1.300 176.872 175.510 0.104 0.000 1.024 267 N CA 1.599 54.707 53.050 0.096 0.000 0.852 267 N CB -0.687 37.878 38.487 0.130 0.000 1.003 267 N HN 0.453 nan 8.380 nan 0.000 0.424 268 E N 0.449 120.674 120.200 0.041 0.000 2.058 268 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 268 E C 2.293 178.914 176.600 0.035 0.000 0.997 268 E CA 1.055 57.461 56.400 0.011 0.000 0.801 268 E CB -0.090 29.572 29.700 -0.064 0.000 0.746 268 E HN 0.425 nan 8.360 nan 0.000 0.450 269 R N 0.344 120.860 120.500 0.027 0.000 2.081 269 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 269 R C 2.446 178.772 176.300 0.044 0.000 1.131 269 R CA 1.275 57.391 56.100 0.028 0.000 0.960 269 R CB -0.341 29.972 30.300 0.020 0.000 0.856 269 R HN 0.090 nan 8.270 nan 0.000 0.436 270 V N 1.267 121.218 119.914 0.062 0.000 2.358 270 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 270 V C 2.206 178.359 176.094 0.097 0.000 1.047 270 V CA 1.288 63.634 62.300 0.076 0.000 1.035 270 V CB -0.483 31.392 31.823 0.087 0.000 0.658 270 V HN 0.223 nan 8.190 nan 0.000 0.452 271 L N 0.723 122.025 121.223 0.132 0.000 2.042 271 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 271 L C 2.493 179.407 176.870 0.074 0.000 1.076 271 L CA 2.441 57.372 54.840 0.152 0.000 0.749 271 L CB -0.880 41.320 42.059 0.235 0.000 0.893 271 L HN 0.546 nan 8.230 nan 0.000 0.432 272 E N -0.712 119.523 120.200 0.058 0.000 2.085 272 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 272 E C 2.053 178.662 176.600 0.014 0.000 0.994 272 E CA 1.268 57.684 56.400 0.027 0.000 0.801 272 E CB -0.179 29.533 29.700 0.020 0.000 0.743 272 E HN 0.571 nan 8.360 nan 0.000 0.453 273 A N 0.985 123.818 122.820 0.022 0.000 1.902 273 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 273 A C 2.245 179.834 177.584 0.007 0.000 1.181 273 A CA 1.796 53.842 52.037 0.015 0.000 0.623 273 A CB -0.528 18.485 19.000 0.023 0.000 0.818 273 A HN 0.339 nan 8.150 nan 0.000 0.443 274 M N -0.743 118.869 119.600 0.020 0.000 2.086 274 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 274 M C 2.276 178.550 176.300 -0.044 0.000 1.067 274 M CA 1.979 57.281 55.300 0.004 0.000 1.116 274 M CB -0.936 31.694 32.600 0.050 0.000 1.348 274 M HN 0.475 nan 8.290 nan 0.000 0.407 275 T N 0.143 114.664 114.554 -0.055 0.000 2.597 275 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 275 T C 1.600 176.275 174.700 -0.041 0.000 1.053 275 T CA 1.940 64.003 62.100 -0.063 0.000 1.165 275 T CB -0.458 68.385 68.868 -0.042 0.000 0.863 275 T HN 0.416 nan 8.240 nan 0.000 0.427 276 E N 0.429 120.614 120.200 -0.025 0.000 2.065 276 E HA -0.205 4.145 4.350 -0.001 0.000 0.201 276 E C 2.442 179.026 176.600 -0.027 0.000 1.016 276 E CA 1.253 57.640 56.400 -0.020 0.000 0.818 276 E CB -0.119 29.573 29.700 -0.012 0.000 0.749 276 E HN 0.275 nan 8.360 nan 0.000 0.453 277 R N 0.120 120.602 120.500 -0.030 0.000 2.092 277 R HA -0.117 4.223 4.340 -0.001 0.000 0.231 277 R C 2.151 178.426 176.300 -0.041 0.000 1.119 277 R CA 1.205 57.282 56.100 -0.039 0.000 0.970 277 R CB -0.233 30.040 30.300 -0.045 0.000 0.864 277 R HN 0.199 nan 8.270 nan 0.000 0.440 278 A N 2.064 124.856 122.820 -0.045 0.000 1.883 278 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 278 A C 1.968 179.528 177.584 -0.040 0.000 1.186 278 A CA 1.890 53.897 52.037 -0.049 0.000 0.624 278 A CB -0.553 18.403 19.000 -0.073 0.000 0.822 278 A HN 0.729 nan 8.150 nan 0.000 0.444 279 E N -0.863 119.315 120.200 -0.036 0.000 2.216 279 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 279 E C 1.965 178.551 176.600 -0.023 0.000 0.988 279 E CA 0.877 57.260 56.400 -0.028 0.000 0.834 279 E CB -0.379 29.306 29.700 -0.025 0.000 0.772 279 E HN 0.619 nan 8.360 nan 0.000 0.479 280 M N 1.504 121.090 119.600 -0.025 0.000 2.082 280 M HA -0.163 4.316 4.480 -0.001 0.000 0.258 280 M C 1.204 177.491 176.300 -0.023 0.000 1.071 280 M CA 1.970 57.256 55.300 -0.023 0.000 1.103 280 M CB -0.190 32.393 32.600 -0.028 0.000 1.307 280 M HN 0.089 nan 8.290 nan 0.000 0.409 281 D N -0.366 120.017 120.400 -0.028 0.000 2.355 281 D HA -0.007 4.632 4.640 -0.001 0.000 0.218 281 D C -0.129 176.158 176.300 -0.021 0.000 1.004 281 D CA 0.379 54.364 54.000 -0.026 0.000 0.880 281 D CB -0.118 40.663 40.800 -0.032 0.000 0.911 281 D HN 0.395 nan 8.370 nan 0.000 0.528 282 E N -0.360 119.827 120.200 -0.022 0.000 2.340 282 E HA -0.159 4.191 4.350 -0.001 0.000 0.240 282 E C -0.443 176.146 176.600 -0.019 0.000 1.154 282 E CA -0.003 56.386 56.400 -0.019 0.000 0.717 282 E CB -1.378 28.313 29.700 -0.014 0.000 1.250 282 E HN 0.268 nan 8.360 nan 0.000 0.386 283 V N -3.434 116.466 119.914 -0.024 0.000 3.141 283 V HA 0.561 4.681 4.120 -0.001 0.000 0.312 283 V C 0.434 176.508 176.094 -0.033 0.000 1.157 283 V CA -1.142 61.145 62.300 -0.022 0.000 1.041 283 V CB 2.079 33.892 31.823 -0.017 0.000 1.071 283 V HN 0.032 nan 8.190 nan 0.000 0.441 284 E N 1.110 121.292 120.200 -0.030 0.000 2.398 284 E HA 0.131 4.481 4.350 -0.001 0.000 0.263 284 E C 1.215 177.772 176.600 -0.072 0.000 1.046 284 E CA 0.189 56.558 56.400 -0.052 0.000 0.908 284 E CB 1.390 31.073 29.700 -0.030 0.000 0.963 284 E HN 0.795 nan 8.360 nan 0.000 0.431 285 R N 1.584 121.985 120.500 -0.164 0.000 2.120 285 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 285 R C 1.121 177.367 176.300 -0.090 0.000 1.123 285 R CA 1.407 57.385 56.100 -0.204 0.000 0.975 285 R CB -0.188 29.894 30.300 -0.364 0.000 0.866 285 R HN 0.276 nan 8.270 nan 0.000 0.446 286 F N 1.139 121.076 119.950 -0.022 0.000 2.732 286 F HA 0.210 4.737 4.527 -0.001 0.000 0.303 286 F C 2.122 177.903 175.800 -0.032 0.000 1.110 286 F CA -0.435 57.547 58.000 -0.030 0.000 1.355 286 F CB -0.155 38.819 39.000 -0.042 0.000 1.081 286 F HN 0.081 nan 8.300 nan 0.000 0.565 287 Q N 1.401 121.273 119.800 0.121 0.000 2.079 287 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 287 Q C -0.775 175.251 176.000 0.043 0.000 0.974 287 Q CA 1.782 57.623 55.803 0.064 0.000 0.840 287 Q CB -1.190 27.565 28.738 0.028 0.000 0.898 287 Q HN 0.125 nan 8.270 nan 0.000 0.430 288 P HA -0.158 nan 4.420 nan 0.000 0.219 288 P C 0.743 178.052 177.300 0.015 0.000 1.146 288 P CA 1.131 64.242 63.100 0.019 0.000 0.808 288 P CB 0.004 31.712 31.700 0.013 0.000 0.779 289 L N -2.124 119.118 121.223 0.032 0.000 2.162 289 L HA -0.068 4.271 4.340 -0.001 0.000 0.205 289 L C 2.170 179.022 176.870 -0.030 0.000 1.086 289 L CA 0.818 55.656 54.840 -0.004 0.000 0.778 289 L CB -0.628 41.423 42.059 -0.014 0.000 0.928 289 L HN -0.054 nan 8.230 nan 0.000 0.446 290 L N -0.374 120.842 121.223 -0.012 0.000 2.217 290 L HA -0.183 4.156 4.340 -0.001 0.000 0.211 290 L C 1.848 178.706 176.870 -0.019 0.000 1.107 290 L CA 1.270 56.096 54.840 -0.023 0.000 0.783 290 L CB -0.433 41.627 42.059 0.001 0.000 0.919 290 L HN 0.169 nan 8.230 nan 0.000 0.442 291 D N -0.796 119.598 120.400 -0.010 0.000 2.219 291 D HA -0.099 4.540 4.640 -0.001 0.000 0.205 291 D C 2.098 178.386 176.300 -0.020 0.000 0.970 291 D CA 1.253 55.246 54.000 -0.013 0.000 0.851 291 D CB -0.169 40.626 40.800 -0.008 0.000 0.943 291 D HN 0.337 nan 8.370 nan 0.000 0.488 292 G N -0.469 108.316 108.800 -0.025 0.000 2.880 292 G HA2 0.014 3.973 3.960 -0.001 0.000 0.209 292 G HA3 0.014 3.973 3.960 -0.001 0.000 0.209 292 G C 1.232 176.108 174.900 -0.039 0.000 1.157 292 G CA -0.094 44.988 45.100 -0.030 0.000 0.779 292 G HN 0.248 nan 8.290 nan 0.000 0.539 293 L N -0.164 121.032 121.223 -0.045 0.000 2.640 293 L HA 0.270 4.610 4.340 -0.001 0.000 0.230 293 L C 1.076 177.919 176.870 -0.044 0.000 1.123 293 L CA -0.172 54.635 54.840 -0.055 0.000 0.900 293 L CB 0.178 42.190 42.059 -0.078 0.000 1.146 293 L HN -0.019 nan 8.230 nan 0.000 0.484 294 K N 0.416 120.795 120.400 -0.034 0.000 2.336 294 K HA -0.014 4.306 4.320 -0.001 0.000 0.262 294 K C 1.483 178.066 176.600 -0.028 0.000 0.992 294 K CA 0.468 56.738 56.287 -0.029 0.000 0.927 294 K CB 1.013 33.500 32.500 -0.022 0.000 0.956 294 K HN 0.082 nan 8.250 nan 0.000 0.495 295 S N 0.871 116.556 115.700 -0.026 0.000 2.382 295 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 295 S C 1.944 176.531 174.600 -0.021 0.000 1.027 295 S CA 1.142 59.327 58.200 -0.025 0.000 0.991 295 S CB -0.408 62.777 63.200 -0.024 0.000 0.823 295 S HN 0.811 nan 8.310 nan 0.000 0.469 296 G N 2.025 110.813 108.800 -0.019 0.000 2.471 296 G HA2 0.084 4.044 3.960 -0.001 0.000 0.219 296 G HA3 0.084 4.044 3.960 -0.001 0.000 0.219 296 G C 0.861 175.752 174.900 -0.015 0.000 1.125 296 G CA 0.963 46.054 45.100 -0.016 0.000 0.775 296 G HN 0.749 nan 8.290 nan 0.000 0.548 297 T N -0.619 113.925 114.554 -0.018 0.000 2.828 297 T HA 0.460 4.809 4.350 -0.001 0.000 0.290 297 T C 0.742 175.432 174.700 -0.016 0.000 1.019 297 T CA 0.027 62.117 62.100 -0.017 0.000 1.031 297 T CB 1.387 70.243 68.868 -0.021 0.000 1.001 297 T HN 0.310 nan 8.240 nan 0.000 0.531 298 S N 0.624 116.316 115.700 -0.014 0.000 2.579 298 S HA 0.140 4.610 4.470 -0.001 0.000 0.275 298 S C 1.142 175.734 174.600 -0.014 0.000 1.345 298 S CA -0.803 57.390 58.200 -0.011 0.000 1.031 298 S CB 0.210 63.406 63.200 -0.007 0.000 0.892 298 S HN 0.683 nan 8.310 nan 0.000 0.529 299 I N 2.141 122.704 120.570 -0.012 0.000 2.361 299 I HA -0.029 4.141 4.170 -0.001 0.000 0.251 299 I C 2.339 178.449 176.117 -0.013 0.000 1.133 299 I CA 1.562 62.853 61.300 -0.014 0.000 1.413 299 I CB -1.221 36.773 38.000 -0.011 0.000 1.073 299 I HN 0.884 nan 8.210 nan 0.000 0.424 300 A N -0.011 122.804 122.820 -0.008 0.000 1.933 300 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 300 A C 2.201 179.779 177.584 -0.009 0.000 1.175 300 A CA 1.891 53.925 52.037 -0.004 0.000 0.628 300 A CB -0.986 18.016 19.000 0.003 0.000 0.814 300 A HN 0.479 nan 8.150 nan 0.000 0.444 301 L N -0.379 120.836 121.223 -0.014 0.000 2.023 301 L HA -0.049 4.291 4.340 -0.001 0.000 0.205 301 L C 2.194 179.047 176.870 -0.028 0.000 1.073 301 L CA 2.295 57.123 54.840 -0.020 0.000 0.745 301 L CB -0.780 41.266 42.059 -0.022 0.000 0.900 301 L HN 0.321 nan 8.230 nan 0.000 0.435 302 K N -0.953 119.428 120.400 -0.031 0.000 2.052 302 K HA -0.225 4.095 4.320 -0.001 0.000 0.215 302 K C 1.912 178.485 176.600 -0.046 0.000 1.053 302 K CA 2.325 58.586 56.287 -0.043 0.000 0.934 302 K CB -0.654 31.822 32.500 -0.040 0.000 0.717 302 K HN 0.257 nan 8.250 nan 0.000 0.450 303 V N 0.560 120.454 119.914 -0.032 0.000 2.282 303 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 303 V C 2.321 178.398 176.094 -0.029 0.000 1.057 303 V CA 2.279 64.562 62.300 -0.027 0.000 1.032 303 V CB -1.238 30.577 31.823 -0.014 0.000 0.645 303 V HN 0.599 nan 8.190 nan 0.000 0.447 304 G N -0.980 107.806 108.800 -0.023 0.000 2.491 304 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.218 304 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.218 304 G C 1.746 176.627 174.900 -0.031 0.000 1.180 304 G CA 1.466 46.554 45.100 -0.019 0.000 0.774 304 G HN 0.552 nan 8.290 nan 0.000 0.562 305 C N 0.073 119.346 119.300 -0.045 0.000 2.413 305 C HA 0.042 4.502 4.460 -0.001 0.000 0.276 305 C C 2.638 177.570 174.990 -0.095 0.000 1.236 305 C CA 0.484 59.463 59.018 -0.065 0.000 1.735 305 C CB -0.993 26.703 27.740 -0.074 0.000 2.031 305 C HN 0.397 nan 8.230 nan 0.000 0.474 306 L N 1.192 122.353 121.223 -0.104 0.000 2.141 306 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 306 L C 2.546 179.367 176.870 -0.082 0.000 1.094 306 L CA 1.722 56.477 54.840 -0.142 0.000 0.763 306 L CB -1.301 40.670 42.059 -0.147 0.000 0.908 306 L HN 0.545 nan 8.230 nan 0.000 0.437 307 Q N -0.758 119.015 119.800 -0.045 0.000 2.167 307 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 307 Q C 2.174 178.168 176.000 -0.010 0.000 0.970 307 Q CA 1.506 57.301 55.803 -0.013 0.000 0.855 307 Q CB 0.041 28.776 28.738 -0.005 0.000 0.911 307 Q HN 0.436 nan 8.270 nan 0.000 0.438 308 L N 0.326 121.533 121.223 -0.027 0.000 2.095 308 L HA -0.019 4.321 4.340 -0.001 0.000 0.204 308 L C 1.969 178.814 176.870 -0.041 0.000 1.080 308 L CA 1.241 56.070 54.840 -0.018 0.000 0.759 308 L CB -0.424 41.628 42.059 -0.011 0.000 0.914 308 L HN 0.268 nan 8.230 nan 0.000 0.439 309 I N 0.485 120.994 120.570 -0.102 0.000 2.181 309 I HA -0.414 3.755 4.170 -0.001 0.000 0.247 309 I C 2.134 178.240 176.117 -0.019 0.000 1.081 309 I CA 1.668 62.884 61.300 -0.140 0.000 1.340 309 I CB -0.495 37.373 38.000 -0.221 0.000 1.036 309 I HN 0.414 nan 8.210 nan 0.000 0.417 310 N N 0.245 118.960 118.700 0.026 0.000 2.216 310 N HA -0.039 4.700 4.740 -0.001 0.000 0.183 310 N C 1.828 177.375 175.510 0.062 0.000 1.017 310 N CA 1.437 54.535 53.050 0.080 0.000 0.861 310 N CB -0.265 38.269 38.487 0.079 0.000 0.986 310 N HN 0.393 nan 8.380 nan 0.000 0.428 311 A N 0.774 123.622 122.820 0.046 0.000 1.968 311 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 311 A C 2.313 179.942 177.584 0.076 0.000 1.169 311 A CA 0.638 52.708 52.037 0.055 0.000 0.638 311 A CB -0.504 18.523 19.000 0.045 0.000 0.812 311 A HN 0.194 nan 8.150 nan 0.000 0.446 312 L N -1.020 120.246 121.223 0.072 0.000 2.141 312 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 312 L C 2.296 179.266 176.870 0.167 0.000 1.094 312 L CA 1.068 55.981 54.840 0.122 0.000 0.763 312 L CB -0.282 41.828 42.059 0.085 0.000 0.908 312 L HN 0.377 nan 8.230 nan 0.000 0.437 313 I N -1.585 119.047 120.570 0.103 0.000 2.556 313 I HA -0.144 4.026 4.170 -0.001 0.000 0.251 313 I C 2.419 178.607 176.117 0.117 0.000 1.105 313 I CA 0.702 62.062 61.300 0.101 0.000 1.436 313 I CB -0.200 37.820 38.000 0.034 0.000 1.139 313 I HN 0.069 nan 8.210 nan 0.000 0.438 314 T N 1.679 116.285 114.554 0.088 0.000 2.635 314 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 314 T C -0.429 174.320 174.700 0.082 0.000 1.040 314 T CA 1.724 63.868 62.100 0.073 0.000 1.156 314 T CB -1.382 67.520 68.868 0.058 0.000 0.863 314 T HN 0.204 nan 8.240 nan 0.000 0.430 315 P HA 0.144 nan 4.420 nan 0.000 0.225 315 P C 0.100 177.450 177.300 0.083 0.000 1.148 315 P CA 0.487 63.632 63.100 0.075 0.000 0.779 315 P CB -0.165 31.578 31.700 0.072 0.000 0.780 316 A N 0.326 123.227 122.820 0.136 0.000 2.477 316 A HA 0.004 4.324 4.320 -0.001 0.000 0.246 316 A C 1.312 178.964 177.584 0.113 0.000 1.078 316 A CA 0.130 52.260 52.037 0.156 0.000 0.770 316 A CB 0.014 19.253 19.000 0.399 0.000 1.011 316 A HN 0.108 nan 8.150 nan 0.000 0.494 317 E N 0.979 121.216 120.200 0.062 0.000 2.250 317 E HA -0.034 4.316 4.350 -0.001 0.000 0.192 317 E C -0.171 176.465 176.600 0.061 0.000 0.986 317 E CA 0.383 56.810 56.400 0.046 0.000 0.849 317 E CB 0.218 29.926 29.700 0.013 0.000 0.797 317 E HN 0.830 nan 8.360 nan 0.000 0.482 318 E N 1.093 121.349 120.200 0.092 0.000 2.229 318 E HA 0.041 4.390 4.350 -0.001 0.000 0.283 318 E C 0.510 177.207 176.600 0.161 0.000 1.030 318 E CA -0.320 56.147 56.400 0.111 0.000 0.836 318 E CB 1.605 31.374 29.700 0.114 0.000 1.068 318 E HN 0.037 nan 8.360 nan 0.000 0.401 319 L N 4.081 125.361 121.223 0.095 0.000 2.083 319 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 319 L C 1.364 178.288 176.870 0.091 0.000 1.083 319 L CA 1.918 56.802 54.840 0.073 0.000 0.752 319 L CB 0.060 42.135 42.059 0.026 0.000 0.899 319 L HN 0.574 nan 8.230 nan 0.000 0.433 320 D N -1.347 119.115 120.400 0.105 0.000 2.194 320 D HA -0.157 4.483 4.640 -0.001 0.000 0.204 320 D C 1.896 178.296 176.300 0.167 0.000 0.964 320 D CA 0.932 54.993 54.000 0.102 0.000 0.846 320 D CB 0.015 40.854 40.800 0.065 0.000 0.962 320 D HN 0.371 nan 8.370 nan 0.000 0.490 321 F N 2.854 122.841 119.950 0.062 0.000 2.051 321 F HA -0.151 4.375 4.527 -0.001 0.000 0.296 321 F C 2.349 178.258 175.800 0.182 0.000 1.122 321 F CA 1.473 59.548 58.000 0.126 0.000 1.201 321 F CB -0.126 38.923 39.000 0.082 0.000 0.978 321 F HN -0.248 nan 8.300 nan 0.000 0.472 322 R N 0.209 120.721 120.500 0.020 0.000 2.113 322 R HA -0.197 4.143 4.340 -0.001 0.000 0.244 322 R C 2.262 178.499 176.300 -0.104 0.000 1.142 322 R CA 2.377 58.422 56.100 -0.092 0.000 0.953 322 R CB -1.373 28.947 30.300 0.033 0.000 0.860 322 R HN 0.494 nan 8.270 nan 0.000 0.438 323 V N -1.148 118.756 119.914 -0.017 0.000 2.548 323 V HA -0.184 3.936 4.120 -0.001 0.000 0.249 323 V C 2.411 178.501 176.094 -0.006 0.000 1.055 323 V CA 1.922 64.217 62.300 -0.008 0.000 1.065 323 V CB -0.846 30.996 31.823 0.031 0.000 0.681 323 V HN 0.383 nan 8.190 nan 0.000 0.462 324 H N 0.529 119.556 119.070 -0.071 0.000 2.319 324 H HA -0.153 4.403 4.556 -0.001 0.000 0.299 324 H C 2.287 177.566 175.328 -0.081 0.000 1.092 324 H CA 2.673 58.684 56.048 -0.062 0.000 1.302 324 H CB 0.038 29.780 29.762 -0.035 0.000 1.373 324 H HN 0.399 nan 8.280 nan 0.000 0.497 325 I N 1.195 121.525 120.570 -0.399 0.000 2.142 325 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 325 I C 2.944 178.959 176.117 -0.170 0.000 1.078 325 I CA 1.132 62.243 61.300 -0.314 0.000 1.343 325 I CB -1.145 36.626 38.000 -0.382 0.000 1.046 325 I HN 0.273 nan 8.210 nan 0.000 0.405 326 R N 0.511 120.935 120.500 -0.127 0.000 2.103 326 R HA -0.222 4.118 4.340 -0.001 0.000 0.242 326 R C 2.631 178.914 176.300 -0.029 0.000 1.142 326 R CA 2.221 58.307 56.100 -0.024 0.000 0.960 326 R CB -0.186 30.081 30.300 -0.056 0.000 0.858 326 R HN 0.345 nan 8.270 nan 0.000 0.439 327 S N 0.005 115.662 115.700 -0.072 0.000 2.371 327 S HA -0.175 4.295 4.470 -0.001 0.000 0.224 327 S C 1.886 176.437 174.600 -0.082 0.000 1.029 327 S CA 1.473 59.631 58.200 -0.070 0.000 0.978 327 S CB -0.188 62.983 63.200 -0.048 0.000 0.833 327 S HN 0.523 nan 8.310 nan 0.000 0.466 328 E N 0.462 120.596 120.200 -0.111 0.000 2.110 328 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 328 E C 2.106 178.727 176.600 0.035 0.000 0.988 328 E CA 1.264 57.631 56.400 -0.055 0.000 0.804 328 E CB -0.309 29.331 29.700 -0.099 0.000 0.745 328 E HN 0.604 nan 8.360 nan 0.000 0.458 329 L N 0.211 121.456 121.223 0.038 0.000 2.083 329 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 329 L C 2.728 179.580 176.870 -0.030 0.000 1.083 329 L CA 0.863 55.705 54.840 0.004 0.000 0.752 329 L CB -0.287 41.704 42.059 -0.113 0.000 0.899 329 L HN 0.320 nan 8.230 nan 0.000 0.433 330 M N -0.873 118.684 119.600 -0.073 0.000 2.200 330 M HA -0.122 4.358 4.480 -0.001 0.000 0.265 330 M C 2.297 178.424 176.300 -0.289 0.000 1.066 330 M CA 1.450 56.629 55.300 -0.202 0.000 1.127 330 M CB -0.912 31.540 32.600 -0.245 0.000 1.379 330 M HN 0.200 nan 8.290 nan 0.000 0.420 331 R N -0.014 120.394 120.500 -0.154 0.000 2.159 331 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 331 R C 1.758 178.051 176.300 -0.011 0.000 1.131 331 R CA 0.877 56.926 56.100 -0.085 0.000 0.982 331 R CB -0.346 29.928 30.300 -0.044 0.000 0.868 331 R HN 0.179 nan 8.270 nan 0.000 0.453 332 L N -0.714 120.515 121.223 0.009 0.000 2.567 332 L HA 0.206 4.545 4.340 -0.001 0.000 0.225 332 L C 0.876 177.789 176.870 0.072 0.000 1.119 332 L CA 1.154 56.021 54.840 0.044 0.000 0.871 332 L CB 0.512 42.606 42.059 0.058 0.000 1.036 332 L HN 0.395 nan 8.230 nan 0.000 0.459 333 G N -1.237 107.642 108.800 0.131 0.000 2.141 333 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.164 333 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.164 333 G C 0.684 175.712 174.900 0.213 0.000 1.009 333 G CA 0.294 45.526 45.100 0.219 0.000 0.677 333 G HN 0.262 nan 8.290 nan 0.000 0.508 334 L N 0.766 122.102 121.223 0.188 0.000 2.156 334 L HA 0.172 4.512 4.340 -0.001 0.000 0.208 334 L C 2.602 179.564 176.870 0.154 0.000 1.095 334 L CA 2.822 57.707 54.840 0.076 0.000 0.770 334 L CB -0.582 41.451 42.059 -0.043 0.000 0.914 334 L HN 0.644 nan 8.230 nan 0.000 0.439 335 H N -2.842 116.215 119.070 -0.021 0.000 2.326 335 H HA -0.137 4.418 4.556 -0.001 0.000 0.301 335 H C 2.024 177.342 175.328 -0.017 0.000 1.081 335 H CA 0.989 57.033 56.048 -0.006 0.000 1.334 335 H CB -0.447 29.317 29.762 0.003 0.000 1.385 335 H HN 0.320 nan 8.280 nan 0.000 0.504 336 Q N 1.034 120.652 119.800 -0.303 0.000 2.181 336 Q HA -0.122 4.217 4.340 -0.001 0.000 0.205 336 Q C 2.730 178.672 176.000 -0.097 0.000 0.980 336 Q CA 1.982 57.644 55.803 -0.235 0.000 0.862 336 Q CB 0.050 28.625 28.738 -0.271 0.000 0.905 336 Q HN 0.620 nan 8.270 nan 0.000 0.429 337 V N -2.626 117.257 119.914 -0.052 0.000 2.725 337 V HA -0.074 4.045 4.120 -0.001 0.000 0.247 337 V C 1.625 177.688 176.094 -0.051 0.000 1.058 337 V CA 0.627 62.897 62.300 -0.051 0.000 1.080 337 V CB -0.200 31.591 31.823 -0.054 0.000 0.713 337 V HN 0.180 nan 8.190 nan 0.000 0.465 338 L N 0.958 122.158 121.223 -0.039 0.000 2.046 338 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 338 L C 2.845 179.705 176.870 -0.017 0.000 1.077 338 L CA 2.124 56.946 54.840 -0.030 0.000 0.747 338 L CB -1.664 40.404 42.059 0.014 0.000 0.896 338 L HN 0.480 nan 8.230 nan 0.000 0.432 339 Q N -0.424 119.365 119.800 -0.020 0.000 2.062 339 Q HA -0.267 4.072 4.340 -0.001 0.000 0.209 339 Q C 2.020 178.004 176.000 -0.026 0.000 0.996 339 Q CA 2.067 57.856 55.803 -0.024 0.000 0.859 339 Q CB -0.289 28.425 28.738 -0.039 0.000 0.920 339 Q HN 0.630 nan 8.270 nan 0.000 0.415 340 E N 0.735 120.914 120.200 -0.034 0.000 2.028 340 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 340 E C 2.223 178.805 176.600 -0.029 0.000 0.988 340 E CA 0.825 57.206 56.400 -0.032 0.000 0.799 340 E CB -0.202 29.476 29.700 -0.037 0.000 0.755 340 E HN 0.294 nan 8.360 nan 0.000 0.447 341 L N 0.569 121.771 121.223 -0.036 0.000 2.081 341 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 341 L C 2.656 179.512 176.870 -0.023 0.000 1.080 341 L CA 1.121 55.939 54.840 -0.036 0.000 0.754 341 L CB -0.304 41.723 42.059 -0.054 0.000 0.893 341 L HN 0.036 nan 8.230 nan 0.000 0.433 342 R N -0.299 120.190 120.500 -0.017 0.000 2.237 342 R HA -0.109 4.231 4.340 -0.001 0.000 0.219 342 R C 2.124 178.419 176.300 -0.008 0.000 1.080 342 R CA 0.598 56.694 56.100 -0.007 0.000 0.995 342 R CB 0.087 30.388 30.300 0.001 0.000 0.875 342 R HN 0.291 nan 8.270 nan 0.000 0.462 343 E N 0.383 120.575 120.200 -0.012 0.000 2.204 343 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 343 E C 0.582 177.176 176.600 -0.011 0.000 0.989 343 E CA 0.594 56.987 56.400 -0.012 0.000 0.824 343 E CB -0.044 29.647 29.700 -0.014 0.000 0.756 343 E HN 0.390 nan 8.360 nan 0.000 0.477 344 I N 1.590 122.153 120.570 -0.012 0.000 2.754 344 I HA -0.080 4.090 4.170 -0.001 0.000 0.285 344 I C 1.622 177.734 176.117 -0.009 0.000 1.166 344 I CA 0.280 61.572 61.300 -0.012 0.000 1.417 344 I CB 0.428 38.419 38.000 -0.015 0.000 1.382 344 I HN -0.016 nan 8.210 nan 0.000 0.588 345 E N 4.033 124.228 120.200 -0.008 0.000 2.512 345 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 345 E C 0.350 176.948 176.600 -0.004 0.000 1.083 345 E CA -0.012 56.385 56.400 -0.005 0.000 0.873 345 E CB 0.175 29.872 29.700 -0.005 0.000 0.897 345 E HN 0.470 nan 8.360 nan 0.000 0.514 346 N N 0.827 119.524 118.700 -0.005 0.000 2.421 346 N HA -0.008 4.732 4.740 -0.001 0.000 0.285 346 N C 0.472 175.981 175.510 -0.001 0.000 1.027 346 N CA -0.115 52.933 53.050 -0.003 0.000 0.918 346 N CB 1.445 39.929 38.487 -0.005 0.000 1.152 346 N HN -0.002 nan 8.380 nan 0.000 0.485 347 E N 2.151 122.352 120.200 0.001 0.000 2.106 347 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 347 E C 0.451 177.054 176.600 0.004 0.000 0.984 347 E CA 1.264 57.666 56.400 0.003 0.000 0.806 347 E CB 0.170 29.872 29.700 0.003 0.000 0.750 347 E HN 0.625 nan 8.360 nan 0.000 0.458 348 D N -0.036 120.366 120.400 0.003 0.000 2.144 348 D HA -0.133 4.507 4.640 -0.001 0.000 0.200 348 D C 1.890 178.191 176.300 0.001 0.000 0.978 348 D CA 0.738 54.740 54.000 0.004 0.000 0.833 348 D CB -0.189 40.612 40.800 0.003 0.000 0.961 348 D HN 0.115 nan 8.370 nan 0.000 0.470 349 M N 0.986 120.585 119.600 -0.003 0.000 2.132 349 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 349 M C 1.618 177.917 176.300 -0.001 0.000 1.065 349 M CA 1.613 56.908 55.300 -0.008 0.000 1.122 349 M CB -0.105 32.488 32.600 -0.013 0.000 1.365 349 M HN -0.246 nan 8.290 nan 0.000 0.411 350 K N -1.018 119.384 120.400 0.003 0.000 2.152 350 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 350 K C 1.783 178.393 176.600 0.016 0.000 1.048 350 K CA 1.379 57.671 56.287 0.008 0.000 0.933 350 K CB -0.318 32.185 32.500 0.006 0.000 0.721 350 K HN 0.245 nan 8.250 nan 0.000 0.447 351 V N 1.043 120.965 119.914 0.015 0.000 2.379 351 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 351 V C 2.205 178.317 176.094 0.030 0.000 1.044 351 V CA 1.464 63.776 62.300 0.020 0.000 1.036 351 V CB -0.231 31.602 31.823 0.017 0.000 0.664 351 V HN 0.307 nan 8.190 nan 0.000 0.453 352 Q N -0.364 119.452 119.800 0.026 0.000 2.123 352 Q HA -0.006 4.334 4.340 -0.001 0.000 0.199 352 Q C 2.233 178.276 176.000 0.071 0.000 0.966 352 Q CA 1.287 57.113 55.803 0.037 0.000 0.845 352 Q CB -0.330 28.413 28.738 0.008 0.000 0.907 352 Q HN 0.534 nan 8.270 nan 0.000 0.439 353 L N -0.406 120.850 121.223 0.054 0.000 2.046 353 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 353 L C 2.660 179.595 176.870 0.108 0.000 1.077 353 L CA 0.949 55.842 54.840 0.088 0.000 0.747 353 L CB -0.665 41.422 42.059 0.046 0.000 0.896 353 L HN 0.188 nan 8.230 nan 0.000 0.432 354 C N -0.861 118.478 119.300 0.065 0.000 2.398 354 C HA -0.162 4.297 4.460 -0.001 0.000 0.276 354 C C 2.832 177.855 174.990 0.054 0.000 1.222 354 C CA 0.777 59.824 59.018 0.049 0.000 1.746 354 C CB -0.666 27.092 27.740 0.030 0.000 2.039 354 C HN 0.368 nan 8.230 nan 0.000 0.470 355 V N 0.202 120.157 119.914 0.067 0.000 2.261 355 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 355 V C 2.067 178.208 176.094 0.079 0.000 1.047 355 V CA 2.430 64.769 62.300 0.065 0.000 1.015 355 V CB -0.927 30.938 31.823 0.070 0.000 0.642 355 V HN 0.502 nan 8.190 nan 0.000 0.446 356 F N 1.431 121.373 119.950 -0.013 0.000 2.095 356 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 356 F C 2.274 178.065 175.800 -0.014 0.000 1.104 356 F CA 2.147 60.135 58.000 -0.021 0.000 1.232 356 F CB -0.423 38.557 39.000 -0.033 0.000 0.987 356 F HN 0.208 nan 8.300 nan 0.000 0.475 357 D N 0.170 120.587 120.400 0.030 0.000 2.084 357 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 357 D C 2.189 178.436 176.300 -0.089 0.000 0.990 357 D CA 1.732 55.703 54.000 -0.048 0.000 0.826 357 D CB -0.475 40.344 40.800 0.033 0.000 0.971 357 D HN 0.419 nan 8.370 nan 0.000 0.453 358 E N 0.237 120.411 120.200 -0.043 0.000 2.077 358 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 358 E C 2.171 178.748 176.600 -0.038 0.000 0.989 358 E CA 0.712 57.094 56.400 -0.029 0.000 0.800 358 E CB 0.098 29.794 29.700 -0.006 0.000 0.746 358 E HN 0.180 nan 8.360 nan 0.000 0.452 359 Q N -0.445 119.312 119.800 -0.072 0.000 2.119 359 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 359 Q C 2.279 178.206 176.000 -0.121 0.000 0.972 359 Q CA 1.359 57.116 55.803 -0.077 0.000 0.847 359 Q CB -0.253 28.437 28.738 -0.080 0.000 0.903 359 Q HN 0.388 nan 8.270 nan 0.000 0.433 360 G N 1.166 109.814 108.800 -0.253 0.000 2.440 360 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 360 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 360 G C 1.055 175.922 174.900 -0.054 0.000 1.154 360 G CA 1.077 46.031 45.100 -0.243 0.000 0.767 360 G HN 0.305 nan 8.290 nan 0.000 0.552 361 D N 0.221 120.609 120.400 -0.020 0.000 2.078 361 D HA -0.108 4.531 4.640 -0.001 0.000 0.193 361 D C 2.224 178.662 176.300 0.229 0.000 0.990 361 D CA 1.189 55.245 54.000 0.093 0.000 0.827 361 D CB -0.442 40.381 40.800 0.038 0.000 0.975 361 D HN 0.496 nan 8.370 nan 0.000 0.451 362 E N 0.282 120.580 120.200 0.163 0.000 2.209 362 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 362 E C 1.062 177.789 176.600 0.212 0.000 0.993 362 E CA 1.020 57.569 56.400 0.250 0.000 0.819 362 E CB 0.205 30.000 29.700 0.157 0.000 0.745 362 E HN 0.120 nan 8.360 nan 0.000 0.477 363 D N -0.409 120.070 120.400 0.133 0.000 2.120 363 D HA -0.110 4.530 4.640 -0.001 0.000 0.202 363 D C 1.559 177.925 176.300 0.109 0.000 0.972 363 D CA 0.699 54.748 54.000 0.081 0.000 0.837 363 D CB -0.389 40.434 40.800 0.039 0.000 0.989 363 D HN 0.267 nan 8.370 nan 0.000 0.469 364 F N 0.747 120.711 119.950 0.024 0.000 2.234 364 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 364 F C 1.947 177.798 175.800 0.084 0.000 1.087 364 F CA 0.759 58.779 58.000 0.033 0.000 1.340 364 F CB -0.406 38.608 39.000 0.024 0.000 1.031 364 F HN -0.085 nan 8.300 nan 0.000 0.500 365 F N 1.895 121.776 119.950 -0.115 0.000 2.102 365 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 365 F C 2.052 177.746 175.800 -0.177 0.000 1.105 365 F CA 2.111 59.989 58.000 -0.204 0.000 1.239 365 F CB -1.041 37.950 39.000 -0.015 0.000 0.991 365 F HN -0.061 nan 8.300 nan 0.000 0.474 366 D N 1.044 121.187 120.400 -0.429 0.000 2.149 366 D HA -0.091 4.549 4.640 -0.001 0.000 0.198 366 D C 1.101 177.211 176.300 -0.317 0.000 0.990 366 D CA 1.475 55.201 54.000 -0.457 0.000 0.839 366 D CB -0.621 40.045 40.800 -0.222 0.000 0.948 366 D HN 0.365 nan 8.370 nan 0.000 0.460 367 L N 0.000 121.083 121.223 -0.233 0.000 2.949 367 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 367 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 367 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 367 L HN 0.000 nan 8.230 nan 0.000 0.502