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 3p01_1_B DATA FIRST_RESID 140 DATA SEQUENCE AETYDLLKQR TEELRRANAQ XSLLTVLVQV TQASNSLEAI LTPIATAFAE DATA SEQUENCE SFAVNACILQ XLEGQTLSTI QGFYSQQGTV NNWLNQDPLT NEAIATGQIQ DATA SEQUENCE VAANIAKDPK LASISQYQDN GIQSHVVIPI TYRNEXLGVL SLQWQQPISL DATA SEQUENCE REDELTLIHL SAQLVAIALT SSRCS 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 140 A HA 0.000 nan 4.320 nan 0.000 0.244 140 A C 0.000 177.624 177.584 0.066 0.000 1.274 140 A CA 0.000 52.059 52.037 0.037 0.000 0.836 140 A CB 0.000 19.016 19.000 0.026 0.000 0.831 141 E N 0.249 120.488 120.200 0.065 0.000 2.437 141 E HA 0.394 4.744 4.350 -0.000 0.000 0.195 141 E C 1.107 177.751 176.600 0.073 0.000 1.029 141 E CA 1.082 57.533 56.400 0.086 0.000 0.948 141 E CB -0.433 29.301 29.700 0.057 0.000 1.082 141 E HN 0.755 nan 8.360 nan 0.000 0.456 142 T N -1.337 113.262 114.554 0.075 0.000 3.085 142 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 142 T C 1.672 176.417 174.700 0.075 0.000 1.127 142 T CA 1.282 63.414 62.100 0.055 0.000 1.103 142 T CB -0.644 68.251 68.868 0.045 0.000 0.921 142 T HN 0.652 nan 8.240 nan 0.000 0.510 143 Y N 1.558 121.857 120.300 -0.001 0.000 2.439 143 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 143 Y C 2.155 178.054 175.900 -0.002 0.000 1.130 143 Y CA 1.568 59.667 58.100 -0.002 0.000 1.254 143 Y CB -0.665 37.794 38.460 -0.002 0.000 1.000 143 Y HN 0.355 nan 8.280 nan 0.000 0.554 144 D N 0.256 120.592 120.400 -0.108 0.000 2.317 144 D HA -0.066 4.573 4.640 -0.000 0.000 0.211 144 D C 1.806 178.016 176.300 -0.149 0.000 0.966 144 D CA 0.957 54.851 54.000 -0.177 0.000 0.876 144 D CB -0.507 40.274 40.800 -0.033 0.000 0.927 144 D HN 0.366 nan 8.370 nan 0.000 0.519 145 L N -0.801 120.361 121.223 -0.100 0.000 2.109 145 L HA 0.237 4.577 4.340 -0.000 0.000 0.207 145 L C 1.077 177.893 176.870 -0.090 0.000 1.086 145 L CA 0.959 55.757 54.840 -0.071 0.000 0.760 145 L CB -0.031 42.008 42.059 -0.034 0.000 0.910 145 L HN 0.225 nan 8.230 nan 0.000 0.437 146 L N 0.523 121.673 121.223 -0.121 0.000 2.865 146 L HA 0.336 4.675 4.340 -0.000 0.000 0.233 146 L C 1.000 177.746 176.870 -0.207 0.000 1.320 146 L CA 0.763 55.529 54.840 -0.123 0.000 1.225 146 L CB -0.346 41.665 42.059 -0.080 0.000 1.542 146 L HN 0.236 nan 8.230 nan 0.000 0.432 147 K N -1.393 118.885 120.400 -0.203 0.000 2.591 147 K HA 0.194 4.514 4.320 -0.000 0.000 0.207 147 K C 1.384 177.905 176.600 -0.132 0.000 1.711 147 K CA -0.073 56.078 56.287 -0.227 0.000 1.059 147 K CB 0.087 32.357 32.500 -0.384 0.000 1.449 147 K HN 0.219 nan 8.250 nan 0.000 0.605 148 Q N 0.061 119.800 119.800 -0.103 0.000 2.324 148 Q HA 0.192 4.532 4.340 -0.000 0.000 0.207 148 Q C 2.001 177.968 176.000 -0.055 0.000 0.928 148 Q CA 0.512 56.275 55.803 -0.066 0.000 0.890 148 Q CB 0.422 29.128 28.738 -0.053 0.000 1.001 148 Q HN 0.521 nan 8.270 nan 0.000 0.517 149 R N 0.094 120.559 120.500 -0.057 0.000 2.127 149 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 149 R C 2.254 178.528 176.300 -0.044 0.000 1.134 149 R CA 1.531 57.604 56.100 -0.045 0.000 0.975 149 R CB -0.356 29.918 30.300 -0.044 0.000 0.865 149 R HN 0.161 nan 8.270 nan 0.000 0.447 150 T N 0.613 115.134 114.554 -0.054 0.000 2.684 150 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 150 T C 1.775 176.452 174.700 -0.039 0.000 1.036 150 T CA 1.255 63.327 62.100 -0.047 0.000 1.148 150 T CB -0.038 68.797 68.868 -0.056 0.000 0.863 150 T HN 0.173 nan 8.240 nan 0.000 0.436 151 E N 0.511 120.686 120.200 -0.040 0.000 2.047 151 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 151 E C 2.204 178.787 176.600 -0.030 0.000 0.987 151 E CA 1.343 57.723 56.400 -0.033 0.000 0.799 151 E CB -0.197 29.484 29.700 -0.032 0.000 0.752 151 E HN 0.548 nan 8.360 nan 0.000 0.449 152 E N 0.313 120.495 120.200 -0.029 0.000 2.204 152 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 152 E C 1.938 178.523 176.600 -0.024 0.000 0.989 152 E CA 0.427 56.812 56.400 -0.024 0.000 0.824 152 E CB -0.116 29.571 29.700 -0.022 0.000 0.756 152 E HN 0.099 nan 8.360 nan 0.000 0.477 153 L N 0.636 121.843 121.223 -0.027 0.000 2.056 153 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 153 L C 2.191 179.044 176.870 -0.029 0.000 1.078 153 L CA 1.698 56.523 54.840 -0.026 0.000 0.749 153 L CB -0.188 41.855 42.059 -0.026 0.000 0.901 153 L HN -0.056 nan 8.230 nan 0.000 0.433 154 R N -0.411 120.071 120.500 -0.031 0.000 2.096 154 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 154 R C 2.426 178.702 176.300 -0.040 0.000 1.127 154 R CA 1.642 57.722 56.100 -0.034 0.000 0.968 154 R CB -0.136 30.145 30.300 -0.032 0.000 0.861 154 R HN 0.406 nan 8.270 nan 0.000 0.440 155 R N -0.195 120.283 120.500 -0.037 0.000 2.073 155 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 155 R C 2.380 178.656 176.300 -0.040 0.000 1.134 155 R CA 1.472 57.548 56.100 -0.039 0.000 0.952 155 R CB -0.457 29.827 30.300 -0.027 0.000 0.850 155 R HN 0.229 nan 8.270 nan 0.000 0.433 156 A N 1.682 124.483 122.820 -0.031 0.000 1.927 156 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 156 A C 1.728 179.290 177.584 -0.036 0.000 1.185 156 A CA 1.979 54.000 52.037 -0.027 0.000 0.639 156 A CB -0.540 18.447 19.000 -0.022 0.000 0.820 156 A HN 0.284 nan 8.150 nan 0.000 0.451 157 N N -0.078 118.597 118.700 -0.042 0.000 2.300 157 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 157 N C 1.757 177.227 175.510 -0.067 0.000 1.016 157 N CA 1.352 54.373 53.050 -0.048 0.000 0.876 157 N CB -0.547 37.914 38.487 -0.043 0.000 0.979 157 N HN 0.460 nan 8.380 nan 0.000 0.432 158 A N 0.779 123.552 122.820 -0.079 0.000 2.015 158 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 158 A C 1.311 178.810 177.584 -0.142 0.000 1.163 158 A CA 0.816 52.783 52.037 -0.116 0.000 0.646 158 A CB -0.228 18.695 19.000 -0.129 0.000 0.806 158 A HN 0.317 nan 8.150 nan 0.000 0.448 162 L N 3.543 124.668 121.223 -0.163 0.000 2.012 162 L HA 0.122 4.462 4.340 -0.000 0.000 0.210 162 L C 1.894 178.661 176.870 -0.173 0.000 1.073 162 L CA 1.873 56.575 54.840 -0.230 0.000 0.748 162 L CB -0.718 41.152 42.059 -0.316 0.000 0.891 162 L HN 0.429 nan 8.230 nan 0.000 0.431 163 L N -1.315 119.842 121.223 -0.111 0.000 1.989 163 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 163 L C 2.406 179.242 176.870 -0.056 0.000 1.071 163 L CA 2.056 56.858 54.840 -0.064 0.000 0.749 163 L CB -1.300 40.739 42.059 -0.034 0.000 0.890 163 L HN 0.297 nan 8.230 nan 0.000 0.431 164 T N -0.319 114.200 114.554 -0.058 0.000 2.684 164 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 164 T C 2.010 176.679 174.700 -0.052 0.000 1.036 164 T CA 1.327 63.398 62.100 -0.047 0.000 1.148 164 T CB -0.205 68.636 68.868 -0.046 0.000 0.863 164 T HN 0.056 nan 8.240 nan 0.000 0.436 165 V N 1.400 121.270 119.914 -0.073 0.000 2.358 165 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 165 V C 2.458 178.517 176.094 -0.059 0.000 1.047 165 V CA 1.366 63.622 62.300 -0.072 0.000 1.035 165 V CB -0.671 31.093 31.823 -0.097 0.000 0.658 165 V HN 0.434 nan 8.190 nan 0.000 0.452 166 L N -0.583 120.601 121.223 -0.066 0.000 1.989 166 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 166 L C 2.515 179.376 176.870 -0.014 0.000 1.071 166 L CA 1.403 56.227 54.840 -0.027 0.000 0.749 166 L CB -0.902 41.149 42.059 -0.014 0.000 0.890 166 L HN 0.174 nan 8.230 nan 0.000 0.431 167 V N -0.283 119.620 119.914 -0.019 0.000 2.252 167 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 167 V C 2.509 178.593 176.094 -0.017 0.000 1.056 167 V CA 2.083 64.374 62.300 -0.014 0.000 1.022 167 V CB -0.659 31.155 31.823 -0.015 0.000 0.641 167 V HN 0.523 nan 8.190 nan 0.000 0.445 168 Q N -1.141 118.645 119.800 -0.023 0.000 2.224 168 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 168 Q C 2.297 178.284 176.000 -0.022 0.000 0.970 168 Q CA 1.399 57.188 55.803 -0.023 0.000 0.865 168 Q CB -0.238 28.483 28.738 -0.028 0.000 0.922 168 Q HN 0.540 nan 8.270 nan 0.000 0.445 169 V N 0.229 120.129 119.914 -0.023 0.000 2.591 169 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 169 V C 1.853 177.938 176.094 -0.015 0.000 1.053 169 V CA 1.894 64.182 62.300 -0.019 0.000 1.068 169 V CB -0.190 31.622 31.823 -0.019 0.000 0.689 169 V HN 0.435 nan 8.190 nan 0.000 0.462 170 T N -0.641 113.905 114.554 -0.013 0.000 2.701 170 T HA -0.181 4.169 4.350 -0.000 0.000 0.263 170 T C 1.855 176.545 174.700 -0.018 0.000 1.040 170 T CA 1.216 63.307 62.100 -0.015 0.000 1.147 170 T CB -0.265 68.594 68.868 -0.015 0.000 0.865 170 T HN 0.389 nan 8.240 nan 0.000 0.426 171 Q N 0.702 120.492 119.800 -0.017 0.000 2.297 171 Q HA 0.010 4.350 4.340 -0.000 0.000 0.208 171 Q C 2.453 178.443 176.000 -0.016 0.000 0.981 171 Q CA 1.289 57.083 55.803 -0.016 0.000 0.876 171 Q CB -0.386 28.343 28.738 -0.015 0.000 0.921 171 Q HN 0.586 nan 8.270 nan 0.000 0.446 172 A N 0.697 123.507 122.820 -0.017 0.000 2.081 172 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 172 A C 1.164 178.738 177.584 -0.016 0.000 1.158 172 A CA 0.322 52.349 52.037 -0.016 0.000 0.724 172 A CB 0.148 19.138 19.000 -0.017 0.000 0.826 172 A HN 0.311 nan 8.150 nan 0.000 0.463 173 S N 0.125 115.814 115.700 -0.017 0.000 2.617 173 S HA 0.464 4.934 4.470 -0.000 0.000 0.283 173 S C -0.018 174.571 174.600 -0.018 0.000 1.189 173 S CA -0.761 57.428 58.200 -0.018 0.000 1.036 173 S CB 1.085 64.273 63.200 -0.019 0.000 1.014 173 S HN 0.302 nan 8.310 nan 0.000 0.522 174 N N 0.658 119.347 118.700 -0.018 0.000 2.171 174 N HA 0.309 5.049 4.740 -0.000 0.000 0.212 174 N C -0.024 175.475 175.510 -0.018 0.000 1.184 174 N CA 0.251 53.291 53.050 -0.017 0.000 0.888 174 N CB 0.692 39.170 38.487 -0.014 0.000 1.038 174 N HN 0.857 nan 8.380 nan 0.000 0.517 175 S N 0.246 115.934 115.700 -0.019 0.000 2.579 175 S HA 0.384 4.854 4.470 -0.000 0.000 0.272 175 S C 0.561 175.148 174.600 -0.022 0.000 1.141 175 S CA -0.625 57.563 58.200 -0.019 0.000 0.843 175 S CB 1.069 64.259 63.200 -0.017 0.000 1.122 175 S HN -0.046 nan 8.310 nan 0.000 0.468 176 L N 0.764 121.973 121.223 -0.023 0.000 2.046 176 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 176 L C 1.748 178.604 176.870 -0.022 0.000 1.077 176 L CA 2.533 57.359 54.840 -0.024 0.000 0.747 176 L CB -0.965 41.079 42.059 -0.025 0.000 0.896 176 L HN 0.923 nan 8.230 nan 0.000 0.432 177 E N 0.577 120.765 120.200 -0.019 0.000 2.153 177 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 177 E C 2.196 178.780 176.600 -0.026 0.000 0.988 177 E CA 1.493 57.881 56.400 -0.019 0.000 0.811 177 E CB -0.328 29.363 29.700 -0.014 0.000 0.746 177 E HN 0.640 nan 8.360 nan 0.000 0.466 178 A N 0.665 123.470 122.820 -0.025 0.000 1.898 178 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 178 A C 2.167 179.734 177.584 -0.028 0.000 1.183 178 A CA 0.718 52.739 52.037 -0.027 0.000 0.622 178 A CB -0.406 18.581 19.000 -0.022 0.000 0.824 178 A HN 0.313 nan 8.150 nan 0.000 0.444 179 I N -0.514 120.042 120.570 -0.024 0.000 3.001 179 I HA -0.100 4.070 4.170 -0.000 0.000 0.268 179 I C 1.843 177.950 176.117 -0.016 0.000 1.267 179 I CA 0.493 61.781 61.300 -0.019 0.000 1.472 179 I CB -0.026 37.964 38.000 -0.017 0.000 1.089 179 I HN 0.307 nan 8.210 nan 0.000 0.468 180 L N -0.054 121.154 121.223 -0.025 0.000 2.007 180 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 180 L C 2.483 179.334 176.870 -0.033 0.000 1.073 180 L CA 1.838 56.663 54.840 -0.026 0.000 0.744 180 L CB -0.957 41.084 42.059 -0.031 0.000 0.898 180 L HN 0.176 nan 8.230 nan 0.000 0.435 181 T N 0.049 114.561 114.554 -0.070 0.000 2.708 181 T HA -0.087 4.262 4.350 -0.000 0.000 0.266 181 T C -0.660 174.021 174.700 -0.032 0.000 1.037 181 T CA 1.322 63.364 62.100 -0.096 0.000 1.146 181 T CB -1.148 67.597 68.868 -0.205 0.000 0.865 181 T HN 0.202 nan 8.240 nan 0.000 0.435 182 P HA -0.096 nan 4.420 nan 0.000 0.215 182 P C 1.613 178.917 177.300 0.005 0.000 1.163 182 P CA 1.236 64.324 63.100 -0.021 0.000 0.894 182 P CB -0.283 31.405 31.700 -0.020 0.000 0.791 183 I N -0.507 120.085 120.570 0.038 0.000 2.163 183 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 183 I C 2.457 178.686 176.117 0.188 0.000 1.085 183 I CA 1.672 63.045 61.300 0.122 0.000 1.347 183 I CB -0.983 37.087 38.000 0.116 0.000 1.044 183 I HN -0.088 nan 8.210 nan 0.000 0.408 184 A N 0.420 123.297 122.820 0.096 0.000 1.986 184 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 184 A C 2.314 179.955 177.584 0.096 0.000 1.171 184 A CA 2.544 54.641 52.037 0.101 0.000 0.640 184 A CB -0.940 18.102 19.000 0.070 0.000 0.811 184 A HN 0.464 nan 8.150 nan 0.000 0.451 185 T N -0.467 114.079 114.554 -0.014 0.000 3.009 185 T HA 0.255 4.605 4.350 -0.000 0.000 0.258 185 T C 2.234 176.807 174.700 -0.212 0.000 1.063 185 T CA 0.868 62.799 62.100 -0.282 0.000 1.139 185 T CB -0.292 68.375 68.868 -0.335 0.000 0.890 185 T HN 0.566 nan 8.240 nan 0.000 0.471 186 A N 1.454 124.225 122.820 -0.081 0.000 1.873 186 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 186 A C 1.953 179.490 177.584 -0.078 0.000 1.193 186 A CA 1.510 53.485 52.037 -0.103 0.000 0.629 186 A CB -1.143 17.796 19.000 -0.101 0.000 0.826 186 A HN 0.412 nan 8.150 nan 0.000 0.447 187 F N -0.004 119.957 119.950 0.019 0.000 2.075 187 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 187 F C 2.873 178.779 175.800 0.177 0.000 1.113 187 F CA 1.262 59.354 58.000 0.152 0.000 1.218 187 F CB -0.613 38.454 39.000 0.111 0.000 0.984 187 F HN 0.265 nan 8.300 nan 0.000 0.472 188 A N 0.179 123.133 122.820 0.222 0.000 1.927 188 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 188 A C 2.118 179.758 177.584 0.093 0.000 1.185 188 A CA 2.683 54.789 52.037 0.115 0.000 0.639 188 A CB -1.488 17.518 19.000 0.010 0.000 0.820 188 A HN 0.434 nan 8.150 nan 0.000 0.451 189 E N -1.171 119.020 120.200 -0.015 0.000 2.028 189 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 189 E C 2.255 178.843 176.600 -0.020 0.000 0.988 189 E CA 1.616 57.994 56.400 -0.037 0.000 0.799 189 E CB -1.163 28.471 29.700 -0.110 0.000 0.755 189 E HN 0.579 nan 8.360 nan 0.000 0.447 190 S N -1.397 114.259 115.700 -0.073 0.000 2.442 190 S HA 0.049 4.518 4.470 -0.000 0.000 0.236 190 S C 0.969 175.335 174.600 -0.390 0.000 1.007 190 S CA 0.923 58.959 58.200 -0.273 0.000 0.965 190 S CB -0.321 62.614 63.200 -0.441 0.000 0.773 190 S HN 0.520 nan 8.310 nan 0.000 0.504 191 F N 0.277 120.312 119.950 0.141 0.000 2.661 191 F HA 0.481 5.008 4.527 -0.000 0.000 0.306 191 F C 1.073 177.093 175.800 0.367 0.000 1.094 191 F CA 0.086 58.253 58.000 0.279 0.000 1.254 191 F CB 0.177 39.420 39.000 0.405 0.000 1.040 191 F HN 0.090 nan 8.300 nan 0.000 0.562 192 A N 0.372 123.398 122.820 0.343 0.000 2.745 192 A HA -0.194 4.126 4.320 -0.000 0.000 0.296 192 A C 0.327 178.163 177.584 0.420 0.000 1.500 192 A CA 0.451 52.676 52.037 0.314 0.000 0.766 192 A CB -2.371 16.791 19.000 0.270 0.000 1.030 192 A HN 0.150 nan 8.150 nan 0.000 0.489 193 V N 0.223 120.290 119.914 0.255 0.000 3.133 193 V HA 0.161 4.281 4.120 -0.000 0.000 0.305 193 V C 1.596 177.677 176.094 -0.022 0.000 1.084 193 V CA 0.413 62.629 62.300 -0.139 0.000 1.089 193 V CB 1.271 32.900 31.823 -0.323 0.000 1.073 193 V HN 0.703 nan 8.190 nan 0.000 0.477 194 N N 1.124 119.756 118.700 -0.113 0.000 2.482 194 N HA 0.233 4.973 4.740 -0.000 0.000 0.179 194 N C -0.016 175.497 175.510 0.006 0.000 1.039 194 N CA 0.755 53.815 53.050 0.017 0.000 0.884 194 N CB 0.936 39.458 38.487 0.059 0.000 1.113 194 N HN 0.684 nan 8.380 nan 0.000 0.440 195 A N 0.393 123.167 122.820 -0.076 0.000 2.459 195 A HA 0.535 4.855 4.320 -0.000 0.000 0.296 195 A C -1.334 176.184 177.584 -0.110 0.000 1.039 195 A CA -0.485 51.524 52.037 -0.047 0.000 0.698 195 A CB 1.516 20.476 19.000 -0.066 0.000 1.261 195 A HN 0.213 nan 8.150 nan 0.000 0.405 196 C N 3.502 122.795 119.300 -0.011 0.000 2.481 196 C HA 0.822 5.281 4.460 -0.000 0.000 0.324 196 C C -1.132 173.868 174.990 0.017 0.000 1.170 196 C CA -0.530 58.459 59.018 -0.048 0.000 1.361 196 C CB -0.564 27.163 27.740 -0.023 0.000 1.977 196 C HN 0.718 nan 8.230 nan 0.000 0.459 197 I N 5.732 126.273 120.570 -0.048 0.000 2.406 197 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 197 I C -0.611 175.473 176.117 -0.056 0.000 0.999 197 I CA -0.492 60.799 61.300 -0.015 0.000 1.124 197 I CB 1.737 39.696 38.000 -0.069 0.000 1.289 197 I HN 0.494 nan 8.210 nan 0.000 0.441 198 L N 7.289 128.496 121.223 -0.027 0.000 2.277 198 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 198 L C -0.310 176.540 176.870 -0.032 0.000 1.028 198 L CA 0.324 55.129 54.840 -0.059 0.000 0.835 198 L CB 0.951 42.976 42.059 -0.057 0.000 1.215 198 L HN 0.696 nan 8.230 nan 0.000 0.425 202 E N 1.807 122.006 120.200 -0.003 0.000 2.103 202 E HA 0.530 4.880 4.350 -0.000 0.000 0.254 202 E C 0.709 177.310 176.600 0.001 0.000 0.940 202 E CA 0.714 57.114 56.400 -0.000 0.000 0.771 202 E CB 1.238 30.938 29.700 -0.000 0.000 1.153 202 E HN 0.748 nan 8.360 nan 0.000 0.428 203 G N 2.696 111.497 108.800 0.002 0.000 2.677 203 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.321 203 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.321 203 G C 1.011 175.912 174.900 0.002 0.000 1.181 203 G CA 0.348 45.450 45.100 0.003 0.000 0.965 203 G HN 0.497 nan 8.290 nan 0.000 0.548 204 Q N 1.148 120.949 119.800 0.002 0.000 2.297 204 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 204 Q C 1.758 177.759 176.000 0.002 0.000 0.931 204 Q CA 1.535 57.339 55.803 0.002 0.000 0.885 204 Q CB -0.017 28.724 28.738 0.004 0.000 0.991 204 Q HN 0.866 nan 8.270 nan 0.000 0.498 205 T N -0.648 113.907 114.554 0.002 0.000 2.922 205 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 205 T C 0.294 174.993 174.700 -0.002 0.000 1.005 205 T CA -0.802 61.299 62.100 0.002 0.000 1.061 205 T CB 1.242 70.112 68.868 0.003 0.000 1.007 205 T HN -0.196 nan 8.240 nan 0.000 0.502 206 L N 2.032 123.252 121.223 -0.004 0.000 2.464 206 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 206 L C 0.890 177.756 176.870 -0.007 0.000 1.199 206 L CA 0.360 55.194 54.840 -0.009 0.000 0.818 206 L CB 1.018 43.068 42.059 -0.015 0.000 1.102 206 L HN 0.970 nan 8.230 nan 0.000 0.473 207 S N -1.059 114.636 115.700 -0.008 0.000 2.621 207 S HA 0.398 4.867 4.470 -0.000 0.000 0.302 207 S C 0.910 175.508 174.600 -0.003 0.000 1.093 207 S CA -0.012 58.185 58.200 -0.004 0.000 1.017 207 S CB 1.203 64.400 63.200 -0.004 0.000 1.077 207 S HN 0.763 nan 8.310 nan 0.000 0.517 208 T N 1.035 115.590 114.554 0.001 0.000 3.163 208 T HA 0.210 4.560 4.350 -0.000 0.000 0.260 208 T C 0.511 175.219 174.700 0.014 0.000 1.156 208 T CA 0.478 62.581 62.100 0.006 0.000 1.072 208 T CB -0.895 67.977 68.868 0.006 0.000 0.937 208 T HN 0.499 nan 8.240 nan 0.000 0.528 209 I N 2.761 123.337 120.570 0.009 0.000 2.287 209 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 209 I C -0.041 176.083 176.117 0.012 0.000 1.069 209 I CA -0.660 60.647 61.300 0.011 0.000 1.237 209 I CB 0.486 38.487 38.000 0.002 0.000 1.418 209 I HN 0.349 nan 8.210 nan 0.000 0.481 210 Q N 4.687 124.506 119.800 0.031 0.000 2.565 210 Q HA 0.882 5.222 4.340 -0.000 0.000 0.294 210 Q C -0.868 175.165 176.000 0.055 0.000 1.005 210 Q CA -1.258 54.570 55.803 0.042 0.000 0.771 210 Q CB 2.254 31.027 28.738 0.059 0.000 1.486 210 Q HN 0.513 nan 8.270 nan 0.000 0.422 211 G N 0.847 109.674 108.800 0.045 0.000 2.687 211 G HA2 0.674 4.634 3.960 -0.000 0.000 0.301 211 G HA3 0.674 4.634 3.960 -0.000 0.000 0.301 211 G C -1.393 173.532 174.900 0.043 0.000 1.416 211 G CA -0.713 44.372 45.100 -0.024 0.000 1.005 211 G HN 0.569 nan 8.290 nan 0.000 0.509 212 F N 0.708 120.663 119.950 0.009 0.000 2.620 212 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 212 F C -1.724 174.134 175.800 0.097 0.000 1.069 212 F CA -2.378 55.628 58.000 0.009 0.000 0.953 212 F CB 1.974 40.945 39.000 -0.049 0.000 1.322 212 F HN 0.465 nan 8.300 nan 0.000 0.479 213 Y N 0.658 121.096 120.300 0.229 0.000 2.441 213 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 213 Y C -0.729 175.271 175.900 0.166 0.000 1.061 213 Y CA -0.406 57.788 58.100 0.156 0.000 1.032 213 Y CB 1.993 40.478 38.460 0.041 0.000 1.266 213 Y HN 1.048 nan 8.280 nan 0.000 0.441 214 S N 2.786 118.340 115.700 -0.243 0.000 2.806 214 S HA 0.549 5.018 4.470 -0.000 0.000 0.306 214 S C -0.415 174.083 174.600 -0.170 0.000 1.167 214 S CA -0.359 57.778 58.200 -0.105 0.000 0.847 214 S CB 2.181 65.343 63.200 -0.063 0.000 1.216 214 S HN 0.902 nan 8.310 nan 0.000 0.532 215 Q N -0.664 119.108 119.800 -0.045 0.000 2.361 215 Q HA 0.172 4.512 4.340 -0.000 0.000 0.182 215 Q C 2.457 178.448 176.000 -0.015 0.000 0.650 215 Q CA 0.627 56.420 55.803 -0.017 0.000 0.842 215 Q CB -0.812 27.955 28.738 0.048 0.000 1.211 215 Q HN 0.752 nan 8.270 nan 0.000 0.502 216 Q N 0.737 120.538 119.800 0.002 0.000 2.173 216 Q HA -0.068 4.272 4.340 -0.000 0.000 0.208 216 Q C 1.189 177.183 176.000 -0.010 0.000 0.989 216 Q CA 2.071 57.876 55.803 0.004 0.000 0.872 216 Q CB -0.529 28.218 28.738 0.015 0.000 0.909 216 Q HN 0.508 nan 8.270 nan 0.000 0.420 217 G N -2.756 106.028 108.800 -0.027 0.000 3.319 217 G HA2 0.449 4.409 3.960 -0.000 0.000 0.158 217 G HA3 0.449 4.409 3.960 -0.000 0.000 0.158 217 G C -0.111 174.753 174.900 -0.060 0.000 1.205 217 G CA 0.514 45.592 45.100 -0.037 0.000 1.252 217 G HN 0.406 nan 8.290 nan 0.000 0.668 218 T N 0.436 114.936 114.554 -0.090 0.000 2.880 218 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 218 T C 0.452 175.018 174.700 -0.223 0.000 0.990 218 T CA 0.176 62.177 62.100 -0.165 0.000 0.938 218 T CB 1.409 70.135 68.868 -0.237 0.000 1.206 218 T HN 1.147 nan 8.240 nan 0.000 0.573 219 V N 0.652 120.316 119.914 -0.417 0.000 2.686 219 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 219 V C 0.163 176.066 176.094 -0.319 0.000 1.055 219 V CA -0.946 61.143 62.300 -0.352 0.000 1.050 219 V CB 0.544 32.120 31.823 -0.411 0.000 0.984 219 V HN 0.675 nan 8.190 nan 0.000 0.482 220 N N 3.642 122.238 118.700 -0.173 0.000 2.439 220 N HA 0.209 4.948 4.740 -0.000 0.000 0.249 220 N C -0.434 174.912 175.510 -0.275 0.000 1.003 220 N CA -0.137 52.866 53.050 -0.078 0.000 0.942 220 N CB 0.723 39.337 38.487 0.212 0.000 1.115 220 N HN 0.902 nan 8.380 nan 0.000 0.505 221 N N 4.275 122.827 118.700 -0.247 0.000 2.968 221 N HA 0.052 4.792 4.740 -0.000 0.000 0.271 221 N C 0.493 175.905 175.510 -0.164 0.000 1.174 221 N CA -0.518 52.349 53.050 -0.305 0.000 1.096 221 N CB -0.110 38.253 38.487 -0.207 0.000 1.403 221 N HN 0.575 nan 8.380 nan 0.000 0.522 222 W N 2.454 123.715 121.300 -0.065 0.000 3.330 222 W HA 0.246 4.906 4.660 -0.000 0.000 0.348 222 W C 0.194 176.697 176.519 -0.027 0.000 1.205 222 W CA -0.434 56.883 57.345 -0.046 0.000 1.841 222 W CB -0.647 28.782 29.460 -0.052 0.000 1.084 222 W HN 0.221 nan 8.180 nan 0.000 0.665 223 L N 2.635 123.762 121.223 -0.160 0.000 2.127 223 L HA -0.291 4.049 4.340 -0.000 0.000 0.211 223 L C 2.697 179.594 176.870 0.045 0.000 1.089 223 L CA 1.985 56.763 54.840 -0.103 0.000 0.757 223 L CB -0.873 41.061 42.059 -0.210 0.000 0.899 223 L HN 0.129 nan 8.230 nan 0.000 0.434 224 N N 0.101 118.824 118.700 0.038 0.000 2.519 224 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 224 N C 1.054 176.612 175.510 0.080 0.000 1.062 224 N CA 0.927 54.006 53.050 0.048 0.000 0.910 224 N CB -0.053 38.451 38.487 0.029 0.000 0.958 224 N HN 0.565 nan 8.380 nan 0.000 0.445 225 Q N 0.221 120.102 119.800 0.134 0.000 2.135 225 Q HA 0.114 4.454 4.340 -0.000 0.000 0.231 225 Q C -1.107 175.003 176.000 0.183 0.000 0.817 225 Q CA -0.281 55.602 55.803 0.133 0.000 1.073 225 Q CB 0.647 29.452 28.738 0.112 0.000 1.176 225 Q HN 0.232 nan 8.270 nan 0.000 0.478 226 D N 0.636 121.176 120.400 0.234 0.000 2.280 226 D HA 0.190 4.830 4.640 -0.000 0.000 0.236 226 D C -1.920 174.488 176.300 0.181 0.000 1.082 226 D CA -2.166 52.011 54.000 0.295 0.000 0.834 226 D CB 1.819 42.895 40.800 0.461 0.000 1.100 226 D HN -0.166 nan 8.370 nan 0.000 0.486 227 P HA -0.057 nan 4.420 nan 0.000 0.219 227 P C 1.367 178.723 177.300 0.093 0.000 1.150 227 P CA 0.221 63.378 63.100 0.096 0.000 0.814 227 P CB 0.291 32.036 31.700 0.074 0.000 0.787 228 L N -0.834 120.467 121.223 0.131 0.000 2.141 228 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 228 L C 2.421 179.314 176.870 0.038 0.000 1.094 228 L CA 2.565 57.459 54.840 0.089 0.000 0.763 228 L CB -1.760 40.375 42.059 0.127 0.000 0.908 228 L HN 0.005 nan 8.230 nan 0.000 0.437 229 T N -2.545 112.054 114.554 0.075 0.000 2.951 229 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 229 T C 1.782 176.494 174.700 0.021 0.000 1.073 229 T CA 1.430 63.548 62.100 0.029 0.000 1.134 229 T CB -0.421 68.481 68.868 0.056 0.000 0.884 229 T HN 0.191 nan 8.240 nan 0.000 0.479 230 N N 0.566 119.290 118.700 0.039 0.000 2.270 230 N HA -0.026 4.713 4.740 -0.000 0.000 0.181 230 N C 1.949 177.469 175.510 0.017 0.000 1.016 230 N CA 0.893 53.960 53.050 0.028 0.000 0.870 230 N CB -0.034 38.475 38.487 0.037 0.000 0.979 230 N HN 0.584 nan 8.380 nan 0.000 0.431 231 E N 0.188 120.398 120.200 0.017 0.000 2.208 231 E HA 0.068 4.417 4.350 -0.000 0.000 0.193 231 E C 1.677 178.276 176.600 -0.002 0.000 0.988 231 E CA 0.915 57.320 56.400 0.009 0.000 0.828 231 E CB -0.167 29.540 29.700 0.011 0.000 0.763 231 E HN 0.329 nan 8.360 nan 0.000 0.478 232 A N 0.610 123.423 122.820 -0.012 0.000 1.855 232 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 232 A C 2.198 179.773 177.584 -0.015 0.000 1.191 232 A CA 1.474 53.498 52.037 -0.023 0.000 0.613 232 A CB -0.651 18.323 19.000 -0.042 0.000 0.829 232 A HN 0.341 nan 8.150 nan 0.000 0.442 233 I N -0.552 120.012 120.570 -0.009 0.000 2.614 233 I HA -0.184 3.986 4.170 -0.000 0.000 0.258 233 I C 2.613 178.729 176.117 -0.001 0.000 1.189 233 I CA 0.872 62.169 61.300 -0.006 0.000 1.462 233 I CB -0.285 37.714 38.000 -0.002 0.000 1.092 233 I HN 0.382 nan 8.210 nan 0.000 0.442 234 A N -0.055 122.765 122.820 0.001 0.000 1.887 234 A HA 0.097 4.417 4.320 -0.000 0.000 0.210 234 A C 1.341 178.927 177.584 0.002 0.000 1.221 234 A CA 0.612 52.651 52.037 0.003 0.000 0.635 234 A CB -0.288 18.716 19.000 0.006 0.000 0.881 234 A HN 0.245 nan 8.150 nan 0.000 0.456 235 T N 0.529 115.083 114.554 0.001 0.000 2.743 235 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 235 T C 1.402 176.102 174.700 0.000 0.000 0.945 235 T CA 0.204 62.305 62.100 0.002 0.000 1.030 235 T CB 1.418 70.287 68.868 0.002 0.000 0.912 235 T HN 0.377 nan 8.240 nan 0.000 0.483 236 G N 2.894 111.695 108.800 0.002 0.000 2.532 236 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.222 236 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.222 236 G C 0.663 175.566 174.900 0.005 0.000 1.102 236 G CA 0.874 45.975 45.100 0.003 0.000 0.742 236 G HN 0.594 nan 8.290 nan 0.000 0.577 237 Q N -1.067 118.738 119.800 0.008 0.000 2.169 237 Q HA 0.530 4.870 4.340 -0.000 0.000 0.234 237 Q C -0.324 175.678 176.000 0.003 0.000 0.980 237 Q CA -1.209 54.604 55.803 0.016 0.000 0.941 237 Q CB 1.366 30.116 28.738 0.020 0.000 1.199 237 Q HN 0.172 nan 8.270 nan 0.000 0.496 238 I N 1.997 122.574 120.570 0.011 0.000 2.598 238 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 238 I C -0.987 175.120 176.117 -0.016 0.000 1.140 238 I CA 0.311 61.608 61.300 -0.006 0.000 1.420 238 I CB 0.504 38.513 38.000 0.016 0.000 1.387 238 I HN 0.361 nan 8.210 nan 0.000 0.553 239 Q N 7.298 127.074 119.800 -0.040 0.000 2.360 239 Q HA 0.385 4.725 4.340 -0.000 0.000 0.254 239 Q C -0.584 175.391 176.000 -0.041 0.000 0.975 239 Q CA -0.547 55.233 55.803 -0.038 0.000 0.912 239 Q CB 1.190 29.899 28.738 -0.048 0.000 1.212 239 Q HN 0.503 nan 8.270 nan 0.000 0.452 240 V N 1.100 121.008 119.914 -0.010 0.000 2.743 240 V HA 0.748 4.868 4.120 -0.000 0.000 0.301 240 V C 0.139 176.251 176.094 0.029 0.000 1.057 240 V CA -0.692 61.614 62.300 0.011 0.000 1.006 240 V CB 1.571 33.401 31.823 0.011 0.000 1.024 240 V HN 0.818 nan 8.190 nan 0.000 0.473 241 A N 2.407 125.266 122.820 0.065 0.000 3.007 241 A HA 0.694 5.014 4.320 -0.000 0.000 0.314 241 A C 0.683 178.320 177.584 0.089 0.000 1.153 241 A CA 0.263 52.351 52.037 0.084 0.000 0.780 241 A CB 0.800 19.876 19.000 0.127 0.000 1.258 241 A HN 1.146 nan 8.150 nan 0.000 0.460 242 A N 1.121 123.965 122.820 0.039 0.000 2.067 242 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 242 A C 0.907 178.502 177.584 0.018 0.000 1.158 242 A CA 1.318 53.358 52.037 0.004 0.000 0.661 242 A CB -0.054 18.932 19.000 -0.023 0.000 0.801 242 A HN 0.627 nan 8.150 nan 0.000 0.452 243 N N 0.120 118.844 118.700 0.039 0.000 2.653 243 N HA 0.203 4.943 4.740 -0.000 0.000 0.261 243 N C 0.385 175.927 175.510 0.054 0.000 1.216 243 N CA -0.410 52.664 53.050 0.041 0.000 0.784 243 N CB 0.713 39.213 38.487 0.022 0.000 1.327 243 N HN -0.006 nan 8.380 nan 0.000 0.539 244 I N 1.354 121.970 120.570 0.075 0.000 2.194 244 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 244 I C 1.938 178.082 176.117 0.045 0.000 1.093 244 I CA 1.250 62.596 61.300 0.078 0.000 1.355 244 I CB -1.002 37.054 38.000 0.094 0.000 1.046 244 I HN 0.500 nan 8.210 nan 0.000 0.413 245 A N -0.106 122.732 122.820 0.031 0.000 2.265 245 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 245 A C 2.042 179.635 177.584 0.016 0.000 1.255 245 A CA 0.669 52.716 52.037 0.017 0.000 0.862 245 A CB -0.373 18.634 19.000 0.010 0.000 0.852 245 A HN 0.419 nan 8.150 nan 0.000 0.484 246 K N -0.990 119.423 120.400 0.022 0.000 2.443 246 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 246 K C 0.592 177.202 176.600 0.018 0.000 1.278 246 K CA 0.666 56.964 56.287 0.017 0.000 0.925 246 K CB 0.519 33.029 32.500 0.017 0.000 1.225 246 K HN 0.354 nan 8.250 nan 0.000 0.514 247 D N 3.744 124.158 120.400 0.024 0.000 2.344 247 D HA 0.071 4.711 4.640 -0.000 0.000 0.253 247 D C -1.784 174.529 176.300 0.022 0.000 1.255 247 D CA -1.616 52.398 54.000 0.024 0.000 0.894 247 D CB 0.113 40.931 40.800 0.031 0.000 1.067 247 D HN -0.054 nan 8.370 nan 0.000 0.492 248 P HA -0.237 nan 4.420 nan 0.000 0.218 248 P C 1.134 178.442 177.300 0.013 0.000 1.146 248 P CA 0.916 64.023 63.100 0.011 0.000 0.813 248 P CB 0.269 31.974 31.700 0.008 0.000 0.778 249 K N -0.771 119.639 120.400 0.018 0.000 2.281 249 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 249 K C 1.922 178.537 176.600 0.024 0.000 1.046 249 K CA 1.032 57.331 56.287 0.021 0.000 0.938 249 K CB -0.289 32.227 32.500 0.026 0.000 0.737 249 K HN 0.259 nan 8.250 nan 0.000 0.458 250 L N -1.669 119.570 121.223 0.027 0.000 2.577 250 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 250 L C 2.167 179.041 176.870 0.007 0.000 1.053 250 L CA 0.137 54.997 54.840 0.033 0.000 0.866 250 L CB -0.076 42.022 42.059 0.065 0.000 1.132 250 L HN -0.057 nan 8.230 nan 0.000 0.486 251 A N 0.879 123.702 122.820 0.005 0.000 2.024 251 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 251 A C 2.487 180.055 177.584 -0.027 0.000 1.164 251 A CA 2.075 54.106 52.037 -0.010 0.000 0.643 251 A CB -0.560 18.438 19.000 -0.003 0.000 0.806 251 A HN 0.512 nan 8.150 nan 0.000 0.451 252 S N -0.319 115.366 115.700 -0.024 0.000 2.357 252 S HA 0.003 4.473 4.470 -0.000 0.000 0.221 252 S C 0.896 175.465 174.600 -0.052 0.000 1.031 252 S CA 0.481 58.662 58.200 -0.031 0.000 0.982 252 S CB -0.748 62.440 63.200 -0.020 0.000 0.853 252 S HN 0.544 nan 8.310 nan 0.000 0.458 253 I N 2.983 123.516 120.570 -0.061 0.000 2.769 253 I HA 0.260 4.429 4.170 -0.000 0.000 0.285 253 I C 1.069 177.097 176.117 -0.149 0.000 1.173 253 I CA 0.322 61.566 61.300 -0.094 0.000 1.389 253 I CB -0.038 37.908 38.000 -0.090 0.000 1.404 253 I HN 0.371 nan 8.210 nan 0.000 0.544 254 S N 6.293 121.913 115.700 -0.133 0.000 3.048 254 S HA 0.049 4.519 4.470 -0.000 0.000 0.254 254 S C 1.096 175.562 174.600 -0.224 0.000 1.084 254 S CA 0.307 58.418 58.200 -0.148 0.000 1.195 254 S CB -0.395 62.745 63.200 -0.101 0.000 0.870 254 S HN 0.898 nan 8.310 nan 0.000 0.483 255 Q N -1.802 117.784 119.800 -0.357 0.000 2.384 255 Q HA 0.118 4.458 4.340 -0.000 0.000 0.264 255 Q C 1.943 177.357 176.000 -0.976 0.000 0.825 255 Q CA 0.735 56.170 55.803 -0.613 0.000 0.984 255 Q CB 0.002 28.358 28.738 -0.636 0.000 1.183 255 Q HN 0.843 nan 8.270 nan 0.000 0.537 256 Y N 0.390 120.189 120.300 -0.836 0.000 2.516 256 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 256 Y C 2.135 177.847 175.900 -0.314 0.000 1.131 256 Y CA 1.484 59.170 58.100 -0.690 0.000 1.281 256 Y CB -0.996 37.222 38.460 -0.402 0.000 1.013 256 Y HN 0.360 nan 8.280 nan 0.000 0.554 257 Q N 0.009 119.653 119.800 -0.259 0.000 2.376 257 Q HA 0.123 4.463 4.340 -0.000 0.000 0.206 257 Q C 1.425 177.345 176.000 -0.132 0.000 0.921 257 Q CA 1.198 56.914 55.803 -0.145 0.000 0.911 257 Q CB -1.248 27.424 28.738 -0.110 0.000 1.032 257 Q HN 0.977 nan 8.270 nan 0.000 0.510 258 D N 0.042 120.329 120.400 -0.188 0.000 2.325 258 D HA 0.073 4.713 4.640 -0.000 0.000 0.225 258 D C 0.948 177.181 176.300 -0.112 0.000 1.096 258 D CA 0.292 54.209 54.000 -0.140 0.000 0.844 258 D CB -0.077 40.634 40.800 -0.150 0.000 0.925 258 D HN 0.501 nan 8.370 nan 0.000 0.513 259 N N -0.883 117.753 118.700 -0.107 0.000 2.184 259 N HA 0.254 4.994 4.740 -0.000 0.000 0.234 259 N C 1.552 177.077 175.510 0.024 0.000 1.282 259 N CA 0.672 53.718 53.050 -0.006 0.000 0.877 259 N CB 1.572 40.119 38.487 0.100 0.000 1.184 259 N HN 0.407 nan 8.380 nan 0.000 0.510 260 G N 2.236 111.034 108.800 -0.004 0.000 2.228 260 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.270 260 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.270 260 G C 0.370 175.301 174.900 0.051 0.000 0.976 260 G CA 0.790 45.903 45.100 0.021 0.000 0.636 260 G HN 0.513 nan 8.290 nan 0.000 0.542 261 I N -1.838 118.772 120.570 0.067 0.000 2.505 261 I HA 0.648 4.818 4.170 -0.000 0.000 0.287 261 I C 0.414 176.590 176.117 0.099 0.000 1.104 261 I CA -0.138 61.229 61.300 0.112 0.000 1.387 261 I CB 1.110 39.201 38.000 0.151 0.000 1.404 261 I HN -0.031 nan 8.210 nan 0.000 0.528 262 Q N 4.533 124.409 119.800 0.127 0.000 2.182 262 Q HA 0.445 4.785 4.340 -0.000 0.000 0.305 262 Q C -0.876 175.220 176.000 0.159 0.000 0.880 262 Q CA -0.124 55.747 55.803 0.112 0.000 1.131 262 Q CB 1.011 29.793 28.738 0.073 0.000 1.237 262 Q HN 0.869 nan 8.270 nan 0.000 0.447 263 S N -0.426 115.425 115.700 0.251 0.000 2.570 263 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 263 S C -1.797 173.103 174.600 0.501 0.000 1.149 263 S CA -0.648 57.758 58.200 0.342 0.000 0.837 263 S CB 1.606 65.034 63.200 0.380 0.000 1.124 263 S HN 0.378 nan 8.310 nan 0.000 0.465 264 H N 0.559 119.845 119.070 0.360 0.000 3.188 264 H HA 0.400 4.956 4.556 -0.000 0.000 0.325 264 H C -2.025 173.471 175.328 0.281 0.000 1.033 264 H CA -0.363 55.873 56.048 0.312 0.000 1.443 264 H CB 0.809 30.701 29.762 0.218 0.000 1.968 264 H HN 0.386 nan 8.280 nan 0.000 0.449 265 V N 6.302 126.403 119.914 0.312 0.000 2.334 265 V HA 0.245 4.365 4.120 -0.000 0.000 0.281 265 V C -0.076 175.878 176.094 -0.233 0.000 1.016 265 V CA -0.679 61.653 62.300 0.053 0.000 0.832 265 V CB 1.266 33.218 31.823 0.215 0.000 0.999 265 V HN 0.395 nan 8.190 nan 0.000 0.439 266 V N 6.128 125.828 119.914 -0.356 0.000 2.398 266 V HA 0.591 4.711 4.120 -0.000 0.000 0.286 266 V C -0.364 175.618 176.094 -0.187 0.000 1.026 266 V CA -0.627 61.464 62.300 -0.347 0.000 0.868 266 V CB 1.676 33.267 31.823 -0.387 0.000 0.982 266 V HN 0.713 nan 8.190 nan 0.000 0.443 267 I N 7.346 127.814 120.570 -0.170 0.000 2.447 267 I HA 0.656 4.826 4.170 -0.000 0.000 0.287 267 I C -2.687 173.360 176.117 -0.117 0.000 1.023 267 I CA -2.422 58.798 61.300 -0.134 0.000 1.083 267 I CB 2.635 40.543 38.000 -0.154 0.000 1.245 267 I HN 0.427 nan 8.210 nan 0.000 0.434 268 P HA 0.241 nan 4.420 nan 0.000 0.271 268 P C -0.974 176.289 177.300 -0.061 0.000 1.216 268 P CA -0.116 62.949 63.100 -0.059 0.000 0.771 268 P CB 0.393 32.073 31.700 -0.033 0.000 0.864 269 I N 3.417 123.954 120.570 -0.054 0.000 2.306 269 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 269 I C 0.135 176.249 176.117 -0.004 0.000 1.036 269 I CA 0.117 61.393 61.300 -0.041 0.000 1.221 269 I CB 0.220 38.188 38.000 -0.054 0.000 1.385 269 I HN 0.188 nan 8.210 nan 0.000 0.472 270 T N 6.537 121.096 114.554 0.009 0.000 2.815 270 T HA 0.264 4.614 4.350 -0.000 0.000 0.289 270 T C -0.649 174.101 174.700 0.083 0.000 1.000 270 T CA -0.418 61.703 62.100 0.034 0.000 0.958 270 T CB 0.961 69.833 68.868 0.006 0.000 0.944 270 T HN 0.256 nan 8.240 nan 0.000 0.442 271 Y N 3.829 124.115 120.300 -0.024 0.000 2.350 271 Y HA 0.469 5.019 4.550 -0.000 0.000 0.340 271 Y C 1.219 177.112 175.900 -0.013 0.000 1.006 271 Y CA -0.553 57.536 58.100 -0.018 0.000 1.166 271 Y CB 0.320 38.772 38.460 -0.014 0.000 1.168 271 Y HN 0.790 nan 8.280 nan 0.000 0.502 272 R N 1.852 122.049 120.500 -0.504 0.000 1.200 272 R HA -0.324 4.016 4.340 -0.000 0.000 0.019 272 R C -0.286 175.904 176.300 -0.184 0.000 0.961 272 R CA 2.194 58.035 56.100 -0.433 0.000 1.980 272 R CB -1.355 28.605 30.300 -0.566 0.000 0.141 272 R HN 0.781 nan 8.270 nan 0.000 0.730 273 N N -0.479 118.150 118.700 -0.119 0.000 2.537 273 N HA 0.134 4.873 4.740 -0.000 0.000 0.239 273 N C -1.503 173.997 175.510 -0.018 0.000 1.402 273 N CA 0.139 53.159 53.050 -0.051 0.000 1.311 273 N CB 0.692 39.152 38.487 -0.044 0.000 1.386 273 N HN 0.378 nan 8.380 nan 0.000 0.561 277 G N -0.742 108.046 108.800 -0.020 0.000 2.490 277 G HA2 0.605 4.564 3.960 -0.000 0.000 0.308 277 G HA3 0.605 4.564 3.960 -0.000 0.000 0.308 277 G C -2.106 172.764 174.900 -0.050 0.000 1.286 277 G CA -0.253 44.827 45.100 -0.033 0.000 0.825 277 G HN -0.162 nan 8.290 nan 0.000 0.479 278 V N 0.115 119.991 119.914 -0.064 0.000 2.735 278 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 278 V C -1.108 174.915 176.094 -0.117 0.000 1.061 278 V CA -0.723 61.525 62.300 -0.086 0.000 0.913 278 V CB 1.810 33.590 31.823 -0.073 0.000 1.005 278 V HN 0.778 nan 8.190 nan 0.000 0.428 279 L N 3.771 124.897 121.223 -0.163 0.000 2.319 279 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 279 L C -0.107 176.637 176.870 -0.209 0.000 1.005 279 L CA 0.335 55.042 54.840 -0.221 0.000 0.828 279 L CB 1.733 43.574 42.059 -0.364 0.000 1.227 279 L HN 0.667 nan 8.230 nan 0.000 0.415 280 S N 5.951 121.555 115.700 -0.160 0.000 2.437 280 S HA 0.699 5.169 4.470 -0.000 0.000 0.305 280 S C -0.800 173.724 174.600 -0.126 0.000 1.109 280 S CA -0.612 57.537 58.200 -0.085 0.000 1.099 280 S CB 0.365 63.574 63.200 0.016 0.000 1.004 280 S HN 0.602 nan 8.310 nan 0.000 0.475 281 L N 5.243 126.383 121.223 -0.138 0.000 2.298 281 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 281 L C -0.170 176.507 176.870 -0.321 0.000 1.013 281 L CA -0.490 54.115 54.840 -0.392 0.000 0.824 281 L CB 1.538 43.277 42.059 -0.533 0.000 1.221 281 L HN 0.627 nan 8.230 nan 0.000 0.418 282 Q N 3.500 123.005 119.800 -0.492 0.000 2.345 282 Q HA 0.567 4.907 4.340 -0.000 0.000 0.268 282 Q C -1.480 174.300 176.000 -0.367 0.000 1.054 282 Q CA -0.659 55.001 55.803 -0.238 0.000 0.835 282 Q CB 3.000 31.628 28.738 -0.183 0.000 1.339 282 Q HN 0.467 nan 8.270 nan 0.000 0.447 283 W N 0.958 122.322 121.300 0.107 0.000 3.127 283 W HA 0.232 4.892 4.660 -0.000 0.000 0.330 283 W C 0.375 176.943 176.519 0.080 0.000 1.187 283 W CA -0.407 56.996 57.345 0.097 0.000 1.198 283 W CB 1.934 31.454 29.460 0.100 0.000 1.408 283 W HN 0.769 nan 8.180 nan 0.000 0.529 284 Q N 0.349 120.323 119.800 0.291 0.000 2.061 284 Q HA -0.096 4.244 4.340 -0.000 0.000 0.195 284 Q C 1.068 177.163 176.000 0.159 0.000 0.967 284 Q CA 0.849 56.761 55.803 0.181 0.000 0.829 284 Q CB 0.354 29.170 28.738 0.131 0.000 0.900 284 Q HN 0.354 nan 8.270 nan 0.000 0.450 285 Q N 2.026 121.923 119.800 0.161 0.000 2.330 285 Q HA 0.066 4.406 4.340 -0.000 0.000 0.279 285 Q C -2.324 173.725 176.000 0.081 0.000 1.024 285 Q CA -1.769 54.096 55.803 0.103 0.000 0.900 285 Q CB 0.526 29.317 28.738 0.087 0.000 1.221 285 Q HN -0.063 nan 8.270 nan 0.000 0.396 286 P HA 0.066 nan 4.420 nan 0.000 0.267 286 P C -0.979 176.278 177.300 -0.071 0.000 1.205 286 P CA 0.268 63.371 63.100 0.006 0.000 0.765 286 P CB 0.390 32.094 31.700 0.007 0.000 0.828 287 I N 2.141 122.626 120.570 -0.141 0.000 2.418 287 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 287 I C 0.281 176.261 176.117 -0.228 0.000 1.008 287 I CA -0.786 60.334 61.300 -0.300 0.000 1.104 287 I CB 1.481 39.029 38.000 -0.754 0.000 1.264 287 I HN 0.284 nan 8.210 nan 0.000 0.438 288 S N 7.335 122.932 115.700 -0.173 0.000 2.429 288 S HA 0.716 5.186 4.470 -0.000 0.000 0.302 288 S C -0.577 173.955 174.600 -0.113 0.000 1.115 288 S CA -0.731 57.401 58.200 -0.114 0.000 1.095 288 S CB 0.970 64.129 63.200 -0.068 0.000 0.987 288 S HN 0.450 nan 8.310 nan 0.000 0.474 289 L N 4.416 125.587 121.223 -0.087 0.000 2.292 289 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 289 L C 0.899 177.767 176.870 -0.005 0.000 1.065 289 L CA -0.920 53.897 54.840 -0.038 0.000 0.806 289 L CB 0.981 43.032 42.059 -0.013 0.000 1.175 289 L HN 0.788 nan 8.230 nan 0.000 0.431 290 R N 1.804 122.312 120.500 0.014 0.000 2.541 290 R HA 0.197 4.537 4.340 -0.000 0.000 0.263 290 R C 0.993 177.312 176.300 0.032 0.000 1.112 290 R CA -0.752 55.357 56.100 0.016 0.000 1.170 290 R CB 0.479 30.786 30.300 0.011 0.000 1.167 290 R HN 0.621 nan 8.270 nan 0.000 0.582 291 E N 0.974 121.188 120.200 0.023 0.000 2.097 291 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 291 E C 0.587 177.213 176.600 0.043 0.000 1.000 291 E CA 1.830 58.245 56.400 0.025 0.000 0.804 291 E CB -0.585 29.122 29.700 0.013 0.000 0.740 291 E HN 0.681 nan 8.360 nan 0.000 0.454 292 D N 0.957 121.383 120.400 0.044 0.000 2.194 292 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 292 D C 1.927 178.283 176.300 0.094 0.000 0.964 292 D CA 0.840 54.872 54.000 0.053 0.000 0.846 292 D CB -0.052 40.766 40.800 0.030 0.000 0.962 292 D HN 0.424 nan 8.370 nan 0.000 0.490 293 E N 0.509 120.780 120.200 0.118 0.000 2.051 293 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 293 E C 2.346 179.103 176.600 0.262 0.000 0.991 293 E CA 0.571 57.110 56.400 0.232 0.000 0.799 293 E CB -0.044 29.806 29.700 0.250 0.000 0.748 293 E HN 0.221 nan 8.360 nan 0.000 0.449 294 L N 0.575 121.895 121.223 0.161 0.000 1.956 294 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 294 L C 2.646 179.606 176.870 0.150 0.000 1.073 294 L CA 1.718 56.634 54.840 0.128 0.000 0.762 294 L CB -1.202 40.898 42.059 0.069 0.000 0.889 294 L HN 0.166 nan 8.230 nan 0.000 0.433 295 T N 0.562 115.186 114.554 0.116 0.000 2.594 295 T HA -0.306 4.044 4.350 -0.000 0.000 0.266 295 T C 1.790 176.604 174.700 0.190 0.000 1.070 295 T CA 2.335 64.508 62.100 0.122 0.000 1.166 295 T CB -0.538 68.379 68.868 0.081 0.000 0.862 295 T HN 0.237 nan 8.240 nan 0.000 0.436 296 L N 0.558 121.898 121.223 0.194 0.000 2.083 296 L HA 0.044 4.383 4.340 -0.000 0.000 0.209 296 L C 2.221 179.283 176.870 0.320 0.000 1.083 296 L CA 1.449 56.426 54.840 0.228 0.000 0.752 296 L CB -0.615 41.571 42.059 0.212 0.000 0.899 296 L HN 0.309 nan 8.230 nan 0.000 0.433 297 I N -1.004 119.775 120.570 0.347 0.000 2.208 297 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 297 I C 2.443 178.692 176.117 0.220 0.000 1.097 297 I CA 1.515 62.986 61.300 0.285 0.000 1.363 297 I CB -0.281 37.793 38.000 0.124 0.000 1.051 297 I HN 0.485 nan 8.210 nan 0.000 0.413 298 H N 0.734 119.874 119.070 0.115 0.000 2.274 298 H HA -0.209 4.347 4.556 -0.000 0.000 0.296 298 H C 2.026 177.413 175.328 0.099 0.000 1.061 298 H CA 2.131 58.228 56.048 0.082 0.000 1.226 298 H CB -0.325 29.474 29.762 0.061 0.000 1.370 298 H HN -0.024 nan 8.280 nan 0.000 0.507 299 L N 0.439 121.756 121.223 0.157 0.000 2.011 299 L HA -0.323 4.016 4.340 -0.000 0.000 0.225 299 L C 2.927 179.845 176.870 0.081 0.000 1.084 299 L CA 2.575 57.469 54.840 0.090 0.000 0.791 299 L CB -1.454 40.680 42.059 0.125 0.000 0.898 299 L HN 0.605 nan 8.230 nan 0.000 0.440 300 S N -1.177 114.620 115.700 0.162 0.000 2.399 300 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 300 S C 2.071 176.841 174.600 0.283 0.000 1.022 300 S CA 0.810 59.148 58.200 0.229 0.000 0.983 300 S CB -0.743 62.620 63.200 0.271 0.000 0.803 300 S HN 0.366 nan 8.310 nan 0.000 0.480 301 A N 1.256 124.193 122.820 0.194 0.000 2.015 301 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 301 A C 2.343 179.925 177.584 -0.003 0.000 1.163 301 A CA 1.251 53.318 52.037 0.050 0.000 0.646 301 A CB -0.664 18.310 19.000 -0.042 0.000 0.806 301 A HN 0.640 nan 8.150 nan 0.000 0.448 302 Q N -0.955 118.816 119.800 -0.047 0.000 2.046 302 Q HA -0.130 4.209 4.340 -0.000 0.000 0.200 302 Q C 2.156 178.176 176.000 0.034 0.000 0.975 302 Q CA 1.492 57.266 55.803 -0.048 0.000 0.836 302 Q CB -0.277 28.392 28.738 -0.115 0.000 0.896 302 Q HN 0.692 nan 8.270 nan 0.000 0.428 303 L N 0.297 121.549 121.223 0.049 0.000 2.042 303 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 303 L C 2.188 179.096 176.870 0.063 0.000 1.076 303 L CA 1.019 55.896 54.840 0.061 0.000 0.749 303 L CB -0.167 41.931 42.059 0.064 0.000 0.893 303 L HN 0.026 nan 8.230 nan 0.000 0.432 304 V N -0.077 119.890 119.914 0.088 0.000 2.343 304 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 304 V C 2.764 178.873 176.094 0.025 0.000 1.051 304 V CA 1.655 64.003 62.300 0.080 0.000 1.036 304 V CB -1.124 30.761 31.823 0.102 0.000 0.654 304 V HN 0.618 nan 8.190 nan 0.000 0.451 305 A N 0.515 123.353 122.820 0.031 0.000 1.883 305 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 305 A C 2.126 179.690 177.584 -0.033 0.000 1.186 305 A CA 1.990 54.050 52.037 0.039 0.000 0.624 305 A CB -0.521 18.550 19.000 0.120 0.000 0.822 305 A HN 0.412 nan 8.150 nan 0.000 0.444 306 I N 0.234 120.809 120.570 0.008 0.000 2.118 306 I HA -0.305 3.864 4.170 -0.000 0.000 0.241 306 I C 2.956 178.969 176.117 -0.173 0.000 1.070 306 I CA 1.705 62.934 61.300 -0.118 0.000 1.327 306 I CB -1.920 36.092 38.000 0.020 0.000 1.034 306 I HN 0.363 nan 8.210 nan 0.000 0.405 307 A N 0.983 123.759 122.820 -0.074 0.000 1.883 307 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 307 A C 2.461 179.995 177.584 -0.083 0.000 1.186 307 A CA 1.633 53.634 52.037 -0.060 0.000 0.624 307 A CB -0.981 18.011 19.000 -0.013 0.000 0.822 307 A HN 0.428 nan 8.150 nan 0.000 0.444 308 L N -0.975 120.198 121.223 -0.083 0.000 2.093 308 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 308 L C 3.161 179.955 176.870 -0.126 0.000 1.085 308 L CA 1.647 56.438 54.840 -0.081 0.000 0.755 308 L CB -0.809 41.216 42.059 -0.056 0.000 0.904 308 L HN 0.589 nan 8.230 nan 0.000 0.435 309 T N -1.455 112.963 114.554 -0.227 0.000 2.821 309 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 309 T C 2.035 176.601 174.700 -0.224 0.000 1.046 309 T CA 1.839 63.761 62.100 -0.296 0.000 1.139 309 T CB -0.461 67.998 68.868 -0.682 0.000 0.871 309 T HN 0.380 nan 8.240 nan 0.000 0.454 310 S N 1.090 116.665 115.700 -0.209 0.000 2.383 310 S HA 0.130 4.600 4.470 -0.000 0.000 0.227 310 S C 2.663 177.211 174.600 -0.086 0.000 1.026 310 S CA 1.614 59.735 58.200 -0.132 0.000 0.981 310 S CB -0.893 62.243 63.200 -0.107 0.000 0.818 310 S HN 0.746 nan 8.310 nan 0.000 0.472 311 S N 2.189 117.842 115.700 -0.079 0.000 2.440 311 S HA -0.043 4.427 4.470 -0.000 0.000 0.238 311 S C 2.086 176.659 174.600 -0.046 0.000 1.010 311 S CA 0.987 59.155 58.200 -0.053 0.000 0.972 311 S CB -0.576 62.596 63.200 -0.047 0.000 0.774 311 S HN 0.538 nan 8.310 nan 0.000 0.501 312 R N 0.066 120.534 120.500 -0.054 0.000 2.148 312 R HA -0.000 4.340 4.340 -0.000 0.000 0.227 312 R C 0.652 176.932 176.300 -0.032 0.000 1.103 312 R CA 0.376 56.451 56.100 -0.041 0.000 0.983 312 R CB -0.968 29.305 30.300 -0.044 0.000 0.874 312 R HN 0.499 nan 8.270 nan 0.000 0.451 313 C N 1.212 120.490 119.300 -0.036 0.000 2.657 313 C HA 0.450 4.910 4.460 -0.000 0.000 0.404 313 C C 1.504 176.481 174.990 -0.022 0.000 1.291 313 C CA -0.338 58.663 59.018 -0.027 0.000 2.218 313 C CB 0.631 28.354 27.740 -0.029 0.000 2.687 313 C HN 0.546 nan 8.230 nan 0.000 0.634 314 S N 0.000 115.690 115.700 -0.016 0.000 2.498 314 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 314 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 314 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517