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 2b2x_1_B DATA FIRST_RESID 147 DATA SEQUENCE LDIVIVLDGS NSIYPWESVI AFLNDLLKRX XXGPKQTQVG IVQYGENVTH DATA SEQUENCE EFNLNKYSXX EEVLVAANKI VQRGGRQTMT ALGIDTARKE AFTEARGARX DATA SEQUENCE XXXKVMVIVT DGESHDNYRL KQVIQDCEDE NIQRFSIAIL GHYXXXXXST DATA SEQUENCE EKFVEEIKSI ASEPTEKHFF NVSDELALVT IVKALGERIF 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 147 L HA 0.000 nan 4.340 nan 0.000 0.249 147 L C 0.000 176.910 176.870 0.067 0.000 1.165 147 L CA 0.000 54.872 54.840 0.053 0.000 0.813 147 L CB 0.000 42.100 42.059 0.068 0.000 0.961 148 D N 2.234 122.676 120.400 0.071 0.000 2.193 148 D HA 0.789 5.429 4.640 -0.000 0.000 0.244 148 D C -0.493 175.951 176.300 0.240 0.000 1.064 148 D CA 0.140 54.229 54.000 0.149 0.000 0.845 148 D CB 1.880 42.777 40.800 0.162 0.000 1.148 148 D HN 0.613 nan 8.370 nan 0.000 0.464 149 I N 1.838 122.547 120.570 0.232 0.000 2.465 149 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 149 I C -0.829 175.385 176.117 0.161 0.000 1.014 149 I CA -1.094 60.334 61.300 0.213 0.000 1.093 149 I CB 1.989 40.044 38.000 0.092 0.000 1.267 149 I HN 0.017 nan 8.210 nan 0.000 0.431 150 V N 7.155 127.119 119.914 0.083 0.000 2.407 150 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 150 V C -0.002 176.052 176.094 -0.068 0.000 1.018 150 V CA -0.413 61.818 62.300 -0.114 0.000 0.842 150 V CB 1.877 33.392 31.823 -0.513 0.000 0.996 150 V HN 0.468 nan 8.190 nan 0.000 0.426 151 I N 5.484 126.028 120.570 -0.043 0.000 2.325 151 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 151 I C -0.190 175.928 176.117 0.003 0.000 1.019 151 I CA -0.583 60.719 61.300 0.004 0.000 1.302 151 I CB 1.567 39.580 38.000 0.022 0.000 1.401 151 I HN 0.234 nan 8.210 nan 0.000 0.485 152 V N 7.873 127.816 119.914 0.049 0.000 2.348 152 V HA 0.233 4.353 4.120 -0.000 0.000 0.270 152 V C 0.021 176.245 176.094 0.217 0.000 1.037 152 V CA -0.474 61.888 62.300 0.103 0.000 0.872 152 V CB 0.950 32.810 31.823 0.061 0.000 1.002 152 V HN 0.378 nan 8.190 nan 0.000 0.464 153 L N 4.470 125.820 121.223 0.212 0.000 2.275 153 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 153 L C 0.279 177.162 176.870 0.022 0.000 1.046 153 L CA 0.006 54.956 54.840 0.183 0.000 0.805 153 L CB 1.130 43.309 42.059 0.201 0.000 1.193 153 L HN 0.524 nan 8.230 nan 0.000 0.426 154 D N 2.272 122.609 120.400 -0.104 0.000 2.325 154 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 154 D C 0.656 176.835 176.300 -0.201 0.000 1.196 154 D CA -0.016 53.631 54.000 -0.587 0.000 0.866 154 D CB 1.461 42.125 40.800 -0.227 0.000 1.101 154 D HN 0.667 nan 8.370 nan 0.000 0.476 155 G N 2.350 110.933 108.800 -0.361 0.000 3.993 155 G HA2 0.129 4.089 3.960 -0.000 0.000 0.294 155 G HA3 0.129 4.089 3.960 -0.000 0.000 0.294 155 G C 0.434 175.138 174.900 -0.325 0.000 1.043 155 G CA -0.177 44.713 45.100 -0.351 0.000 0.839 155 G HN 0.484 nan 8.290 nan 0.000 0.516 156 S N -0.689 114.865 115.700 -0.243 0.000 2.589 156 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 156 S C 1.296 175.832 174.600 -0.107 0.000 1.342 156 S CA 0.013 58.115 58.200 -0.163 0.000 1.005 156 S CB 0.955 64.087 63.200 -0.115 0.000 0.909 156 S HN 0.375 nan 8.310 nan 0.000 0.555 157 N N 1.266 119.918 118.700 -0.081 0.000 2.096 157 N HA -0.248 4.491 4.740 -0.000 0.000 0.195 157 N C 2.043 177.563 175.510 0.017 0.000 1.017 157 N CA 1.435 54.464 53.050 -0.034 0.000 0.870 157 N CB -0.417 38.050 38.487 -0.033 0.000 1.024 157 N HN 0.754 nan 8.380 nan 0.000 0.434 158 S N 0.857 116.543 115.700 -0.023 0.000 2.380 158 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 158 S C 0.842 175.508 174.600 0.111 0.000 1.043 158 S CA 0.689 58.856 58.200 -0.055 0.000 1.038 158 S CB -0.362 62.694 63.200 -0.241 0.000 0.872 158 S HN 0.148 nan 8.310 nan 0.000 0.456 159 I N 2.045 122.682 120.570 0.111 0.000 2.668 159 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 159 I C -0.297 176.017 176.117 0.327 0.000 1.168 159 I CA 0.655 62.089 61.300 0.223 0.000 1.424 159 I CB -0.671 37.461 38.000 0.219 0.000 1.377 159 I HN 0.485 nan 8.210 nan 0.000 0.560 160 Y N 8.530 128.940 120.300 0.184 0.000 2.424 160 Y HA 0.391 4.941 4.550 0.000 0.000 0.323 160 Y C -2.677 173.285 175.900 0.104 0.000 1.174 160 Y CA -1.271 56.913 58.100 0.141 0.000 1.060 160 Y CB 2.319 40.838 38.460 0.098 0.000 1.314 160 Y HN 0.420 nan 8.280 nan 0.000 0.439 161 P HA 0.070 nan 4.420 nan 0.000 0.287 161 P C 0.302 177.575 177.300 -0.046 0.000 1.270 161 P CA -0.398 62.438 63.100 -0.441 0.000 0.844 161 P CB 1.642 33.054 31.700 -0.479 0.000 1.068 162 W N 3.061 124.222 121.300 -0.232 0.000 2.374 162 W HA -0.170 4.490 4.660 -0.000 0.000 0.288 162 W C 1.643 178.113 176.519 -0.082 0.000 1.218 162 W CA 1.601 58.876 57.345 -0.116 0.000 1.245 162 W CB 0.248 29.649 29.460 -0.099 0.000 1.126 162 W HN 0.574 nan 8.180 nan 0.000 0.545 163 E N -0.267 119.915 120.200 -0.030 0.000 2.085 163 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 163 E C 2.061 178.572 176.600 -0.148 0.000 0.994 163 E CA 1.769 58.107 56.400 -0.103 0.000 0.801 163 E CB -1.073 28.595 29.700 -0.054 0.000 0.743 163 E HN 0.005 nan 8.360 nan 0.000 0.453 164 S N -0.160 115.472 115.700 -0.114 0.000 2.442 164 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 164 S C 1.892 176.416 174.600 -0.127 0.000 1.007 164 S CA 0.957 59.104 58.200 -0.087 0.000 0.965 164 S CB -0.118 63.054 63.200 -0.045 0.000 0.773 164 S HN 0.276 nan 8.310 nan 0.000 0.504 165 V N 1.667 121.423 119.914 -0.263 0.000 2.302 165 V HA -0.019 4.101 4.120 -0.000 0.000 0.243 165 V C 2.230 178.123 176.094 -0.335 0.000 1.036 165 V CA 1.604 63.684 62.300 -0.366 0.000 1.020 165 V CB -0.528 30.859 31.823 -0.726 0.000 0.657 165 V HN 0.488 nan 8.190 nan 0.000 0.453 166 I N 0.844 121.094 120.570 -0.534 0.000 2.335 166 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 166 I C 2.563 178.579 176.117 -0.169 0.000 1.129 166 I CA 1.463 62.548 61.300 -0.358 0.000 1.402 166 I CB -0.529 37.258 38.000 -0.354 0.000 1.069 166 I HN 0.314 nan 8.210 nan 0.000 0.424 167 A N 0.384 123.126 122.820 -0.130 0.000 2.067 167 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 167 A C 2.163 179.727 177.584 -0.033 0.000 1.158 167 A CA 1.138 53.132 52.037 -0.071 0.000 0.661 167 A CB -0.761 18.208 19.000 -0.051 0.000 0.801 167 A HN 0.528 nan 8.150 nan 0.000 0.452 168 F N 0.189 120.042 119.950 -0.162 0.000 2.234 168 F HA 0.030 4.557 4.527 -0.000 0.000 0.296 168 F C 1.712 177.431 175.800 -0.134 0.000 1.089 168 F CA 1.117 59.033 58.000 -0.140 0.000 1.343 168 F CB -0.099 38.813 39.000 -0.147 0.000 1.040 168 F HN 0.111 nan 8.300 nan 0.000 0.498 169 L N 0.506 121.632 121.223 -0.161 0.000 2.093 169 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 169 L C 2.494 179.219 176.870 -0.242 0.000 1.085 169 L CA 1.452 56.154 54.840 -0.231 0.000 0.755 169 L CB -0.970 41.031 42.059 -0.096 0.000 0.904 169 L HN 0.330 nan 8.230 nan 0.000 0.435 170 N N 0.438 119.030 118.700 -0.180 0.000 2.120 170 N HA -0.231 4.508 4.740 -0.000 0.000 0.188 170 N C 1.374 176.780 175.510 -0.173 0.000 1.024 170 N CA 1.932 54.895 53.050 -0.145 0.000 0.852 170 N CB 0.032 38.455 38.487 -0.107 0.000 1.003 170 N HN 0.282 nan 8.380 nan 0.000 0.424 171 D N 0.383 120.650 120.400 -0.220 0.000 2.117 171 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 171 D C 2.115 178.262 176.300 -0.256 0.000 0.987 171 D CA 0.722 54.591 54.000 -0.218 0.000 0.829 171 D CB -0.006 40.658 40.800 -0.225 0.000 0.961 171 D HN 0.248 nan 8.370 nan 0.000 0.460 172 L N -0.486 120.509 121.223 -0.379 0.000 2.049 172 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 172 L C 1.305 178.050 176.870 -0.209 0.000 1.074 172 L CA 0.327 54.966 54.840 -0.335 0.000 0.749 172 L CB -0.168 41.608 42.059 -0.471 0.000 0.907 172 L HN 0.068 nan 8.230 nan 0.000 0.439 173 L N 0.831 121.941 121.223 -0.187 0.000 2.821 173 L HA -0.103 4.237 4.340 -0.000 0.000 0.254 173 L C 1.173 177.987 176.870 -0.094 0.000 1.151 173 L CA 1.255 56.027 54.840 -0.113 0.000 0.937 173 L CB -1.199 40.808 42.059 -0.086 0.000 1.141 173 L HN 0.328 nan 8.230 nan 0.000 0.425 174 K N -1.579 118.760 120.400 -0.102 0.000 3.012 174 K HA 0.442 4.762 4.320 -0.000 0.000 0.207 174 K C 0.145 176.704 176.600 -0.068 0.000 1.130 174 K CA -0.498 55.742 56.287 -0.078 0.000 1.021 174 K CB 0.750 33.202 32.500 -0.079 0.000 0.736 174 K HN 0.018 nan 8.250 nan 0.000 0.448 180 P HA -0.069 nan 4.420 nan 0.000 0.222 180 P C 1.288 178.603 177.300 0.025 0.000 1.142 180 P CA 1.152 64.268 63.100 0.027 0.000 0.788 180 P CB 0.313 32.023 31.700 0.017 0.000 0.767 181 K N -2.370 118.044 120.400 0.022 0.000 2.402 181 K HA 0.179 4.499 4.320 -0.000 0.000 0.203 181 K C 1.010 177.623 176.600 0.023 0.000 1.077 181 K CA 0.269 56.568 56.287 0.020 0.000 1.051 181 K CB 0.670 33.178 32.500 0.014 0.000 0.907 181 K HN 0.207 nan 8.250 nan 0.000 0.554 182 Q N 0.229 120.045 119.800 0.026 0.000 3.058 182 Q HA 0.241 4.581 4.340 -0.000 0.000 0.200 182 Q C 0.030 176.053 176.000 0.039 0.000 1.157 182 Q CA -0.025 55.795 55.803 0.029 0.000 0.438 182 Q CB -0.349 28.403 28.738 0.024 0.000 5.373 182 Q HN -0.172 nan 8.270 nan 0.000 0.311 183 T N 2.467 117.045 114.554 0.040 0.000 2.780 183 T HA 0.285 4.635 4.350 -0.000 0.000 0.294 183 T C -0.211 174.526 174.700 0.062 0.000 0.949 183 T CA -0.142 61.987 62.100 0.050 0.000 1.074 183 T CB 0.469 69.361 68.868 0.040 0.000 0.910 183 T HN 0.134 nan 8.240 nan 0.000 0.501 184 Q N 1.750 121.600 119.800 0.084 0.000 2.257 184 Q HA 0.690 5.030 4.340 -0.000 0.000 0.262 184 Q C -1.059 175.025 176.000 0.139 0.000 0.997 184 Q CA -0.907 54.964 55.803 0.112 0.000 0.873 184 Q CB 2.434 31.244 28.738 0.121 0.000 1.312 184 Q HN 0.350 nan 8.270 nan 0.000 0.450 185 V N 0.649 120.670 119.914 0.178 0.000 2.623 185 V HA 0.645 4.765 4.120 -0.000 0.000 0.304 185 V C -0.295 175.984 176.094 0.309 0.000 1.054 185 V CA -0.671 61.750 62.300 0.202 0.000 0.882 185 V CB 2.032 33.962 31.823 0.177 0.000 1.002 185 V HN 0.876 nan 8.190 nan 0.000 0.424 186 G N 4.966 113.861 108.800 0.157 0.000 2.513 186 G HA2 0.741 4.701 3.960 -0.000 0.000 0.317 186 G HA3 0.741 4.701 3.960 -0.000 0.000 0.317 186 G C -1.228 173.551 174.900 -0.203 0.000 1.277 186 G CA -0.475 44.649 45.100 0.040 0.000 0.955 186 G HN 0.404 nan 8.290 nan 0.000 0.484 187 I N 1.873 122.100 120.570 -0.572 0.000 2.433 187 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 187 I C -0.474 175.473 176.117 -0.284 0.000 1.001 187 I CA -1.020 60.002 61.300 -0.462 0.000 1.119 187 I CB 1.575 39.181 38.000 -0.656 0.000 1.289 187 I HN 0.075 nan 8.210 nan 0.000 0.438 188 V N 6.209 126.042 119.914 -0.134 0.000 2.531 188 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 188 V C -0.196 175.901 176.094 0.004 0.000 1.034 188 V CA -0.630 61.619 62.300 -0.085 0.000 0.865 188 V CB 2.231 33.992 31.823 -0.103 0.000 0.995 188 V HN 0.759 nan 8.190 nan 0.000 0.424 189 Q N 4.116 123.921 119.800 0.009 0.000 2.312 189 Q HA 0.622 4.962 4.340 -0.000 0.000 0.263 189 Q C -1.743 174.296 176.000 0.066 0.000 0.995 189 Q CA -0.661 55.177 55.803 0.058 0.000 0.853 189 Q CB 2.105 30.866 28.738 0.038 0.000 1.300 189 Q HN 0.820 nan 8.270 nan 0.000 0.448 190 Y N 0.984 121.265 120.300 -0.033 0.000 2.570 190 Y HA 0.882 5.432 4.550 -0.000 0.000 0.345 190 Y C -0.135 175.740 175.900 -0.042 0.000 1.014 190 Y CA -0.307 57.763 58.100 -0.050 0.000 1.063 190 Y CB 1.709 40.142 38.460 -0.044 0.000 1.272 190 Y HN 0.601 nan 8.280 nan 0.000 0.477 191 G N 1.204 110.003 108.800 -0.001 0.000 3.246 191 G HA2 0.104 4.064 3.960 -0.000 0.000 0.160 191 G HA3 0.104 4.064 3.960 -0.000 0.000 0.160 191 G C 0.190 175.105 174.900 0.026 0.000 1.458 191 G CA -0.104 44.950 45.100 -0.077 0.000 1.139 191 G HN 0.585 nan 8.290 nan 0.000 0.750 192 E N 0.598 120.785 120.200 -0.021 0.000 2.140 192 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 192 E C 0.265 176.866 176.600 0.001 0.000 0.973 192 E CA 0.887 57.271 56.400 -0.027 0.000 0.829 192 E CB 0.143 29.812 29.700 -0.051 0.000 0.781 192 E HN 0.505 nan 8.360 nan 0.000 0.466 193 N N -0.934 117.768 118.700 0.003 0.000 2.761 193 N HA 0.418 5.157 4.740 -0.000 0.000 0.283 193 N C -1.223 174.297 175.510 0.016 0.000 1.377 193 N CA -0.854 52.199 53.050 0.005 0.000 0.791 193 N CB 1.413 39.893 38.487 -0.012 0.000 1.540 193 N HN -0.257 nan 8.380 nan 0.000 0.539 194 V N -0.346 119.562 119.914 -0.011 0.000 2.555 194 V HA 0.773 4.893 4.120 -0.000 0.000 0.302 194 V C -0.480 175.549 176.094 -0.109 0.000 1.038 194 V CA -0.580 61.695 62.300 -0.042 0.000 0.887 194 V CB 1.264 33.039 31.823 -0.080 0.000 0.991 194 V HN 1.019 nan 8.190 nan 0.000 0.434 195 T N 0.005 114.482 114.554 -0.129 0.000 2.893 195 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 195 T C -0.743 173.854 174.700 -0.172 0.000 1.027 195 T CA -0.739 61.286 62.100 -0.126 0.000 0.988 195 T CB 1.394 70.240 68.868 -0.036 0.000 1.043 195 T HN 0.605 nan 8.240 nan 0.000 0.461 196 H N 3.088 122.160 119.070 0.003 0.000 2.864 196 H HA 0.211 4.767 4.556 -0.000 0.000 0.281 196 H C 0.833 176.157 175.328 -0.006 0.000 1.093 196 H CA -0.393 55.646 56.048 -0.015 0.000 1.453 196 H CB 1.210 30.974 29.762 0.004 0.000 1.462 196 H HN 0.714 nan 8.280 nan 0.000 0.480 197 E N 3.153 123.363 120.200 0.017 0.000 2.023 197 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 197 E C 0.344 177.049 176.600 0.175 0.000 1.003 197 E CA 1.286 57.698 56.400 0.020 0.000 0.809 197 E CB 0.137 29.744 29.700 -0.156 0.000 0.755 197 E HN 0.538 nan 8.360 nan 0.000 0.449 198 F N -1.347 118.698 119.950 0.157 0.000 2.665 198 F HA 0.453 4.980 4.527 0.000 0.000 0.308 198 F C -0.418 175.469 175.800 0.145 0.000 1.112 198 F CA -1.556 56.550 58.000 0.177 0.000 0.972 198 F CB 0.459 39.622 39.000 0.272 0.000 1.295 198 F HN -0.331 nan 8.300 nan 0.000 0.440 199 N N 1.744 120.679 118.700 0.391 0.000 2.317 199 N HA 0.259 4.999 4.740 -0.000 0.000 0.245 199 N C 0.985 176.699 175.510 0.340 0.000 1.294 199 N CA -0.381 52.812 53.050 0.238 0.000 0.924 199 N CB 0.983 39.542 38.487 0.120 0.000 1.186 199 N HN 0.813 nan 8.380 nan 0.000 0.495 200 L N 0.032 121.386 121.223 0.219 0.000 2.156 200 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 200 L C 1.107 178.089 176.870 0.186 0.000 1.095 200 L CA 1.023 55.997 54.840 0.225 0.000 0.770 200 L CB -0.369 41.806 42.059 0.192 0.000 0.914 200 L HN 0.648 nan 8.230 nan 0.000 0.439 201 N N -1.345 117.436 118.700 0.135 0.000 2.671 201 N HA 0.031 4.771 4.740 -0.000 0.000 0.303 201 N C 0.972 176.498 175.510 0.028 0.000 1.351 201 N CA -0.141 52.955 53.050 0.077 0.000 0.991 201 N CB 0.506 39.022 38.487 0.049 0.000 1.307 201 N HN -0.057 nan 8.380 nan 0.000 0.512 202 K N -0.033 120.391 120.400 0.040 0.000 2.399 202 K HA 0.235 4.555 4.320 -0.000 0.000 0.196 202 K C -0.975 175.327 176.600 -0.497 0.000 1.103 202 K CA 0.551 56.731 56.287 -0.178 0.000 0.986 202 K CB 0.284 32.727 32.500 -0.094 0.000 0.952 202 K HN 0.276 nan 8.250 nan 0.000 0.541 203 Y N -1.020 119.218 120.300 -0.103 0.000 2.665 203 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 203 Y C 0.017 175.873 175.900 -0.074 0.000 1.085 203 Y CA -0.539 57.484 58.100 -0.129 0.000 1.096 203 Y CB 2.196 40.505 38.460 -0.250 0.000 1.301 203 Y HN -0.003 nan 8.280 nan 0.000 0.493 208 E N 1.513 121.707 120.200 -0.010 0.000 2.338 208 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 208 E C 1.580 178.109 176.600 -0.119 0.000 1.007 208 E CA 1.209 57.625 56.400 0.028 0.000 0.849 208 E CB 0.312 30.095 29.700 0.139 0.000 0.774 208 E HN 0.255 nan 8.360 nan 0.000 0.506 209 V N 0.702 120.489 119.914 -0.212 0.000 2.331 209 V HA -0.206 3.914 4.120 -0.000 0.000 0.242 209 V C 2.315 178.205 176.094 -0.340 0.000 1.034 209 V CA 1.018 63.041 62.300 -0.460 0.000 1.027 209 V CB -0.341 31.324 31.823 -0.263 0.000 0.667 209 V HN 0.345 nan 8.190 nan 0.000 0.457 210 L N -0.068 121.049 121.223 -0.177 0.000 2.085 210 L HA -0.285 4.055 4.340 -0.000 0.000 0.218 210 L C 2.455 179.247 176.870 -0.130 0.000 1.080 210 L CA 1.593 56.359 54.840 -0.124 0.000 0.776 210 L CB -0.845 41.162 42.059 -0.087 0.000 0.891 210 L HN 0.242 nan 8.230 nan 0.000 0.437 211 V N -0.196 119.629 119.914 -0.148 0.000 2.233 211 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 211 V C 2.739 178.743 176.094 -0.150 0.000 1.050 211 V CA 1.992 64.222 62.300 -0.116 0.000 1.010 211 V CB -1.038 30.736 31.823 -0.082 0.000 0.637 211 V HN 0.526 nan 8.190 nan 0.000 0.444 212 A N 0.033 122.650 122.820 -0.338 0.000 1.865 212 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 212 A C 2.453 179.991 177.584 -0.077 0.000 1.191 212 A CA 2.521 54.340 52.037 -0.363 0.000 0.623 212 A CB -1.055 17.246 19.000 -1.165 0.000 0.826 212 A HN 0.606 nan 8.150 nan 0.000 0.444 213 A N 0.440 123.230 122.820 -0.050 0.000 1.859 213 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 213 A C 1.732 179.337 177.584 0.035 0.000 1.198 213 A CA 2.115 54.211 52.037 0.097 0.000 0.629 213 A CB -0.999 18.030 19.000 0.049 0.000 0.830 213 A HN 0.580 nan 8.150 nan 0.000 0.446 214 N N -0.292 118.397 118.700 -0.018 0.000 2.635 214 N HA -0.049 4.691 4.740 -0.000 0.000 0.191 214 N C 0.880 176.400 175.510 0.017 0.000 1.155 214 N CA 0.922 53.960 53.050 -0.020 0.000 0.927 214 N CB -0.080 38.386 38.487 -0.036 0.000 0.976 214 N HN 0.580 nan 8.380 nan 0.000 0.448 215 K N -0.212 120.214 120.400 0.044 0.000 2.387 215 K HA 0.249 4.569 4.320 -0.000 0.000 0.203 215 K C -0.267 176.410 176.600 0.129 0.000 1.030 215 K CA -0.145 56.185 56.287 0.073 0.000 1.099 215 K CB 0.856 33.389 32.500 0.055 0.000 0.863 215 K HN 0.145 nan 8.250 nan 0.000 0.529 216 I N 2.269 122.940 120.570 0.167 0.000 2.471 216 I HA 0.024 4.194 4.170 -0.000 0.000 0.286 216 I C 0.068 176.427 176.117 0.403 0.000 1.079 216 I CA -0.350 61.100 61.300 0.251 0.000 1.398 216 I CB 0.879 39.034 38.000 0.259 0.000 1.403 216 I HN -0.249 nan 8.210 nan 0.000 0.530 217 V N 6.418 126.487 119.914 0.258 0.000 2.539 217 V HA 0.158 4.278 4.120 -0.000 0.000 0.292 217 V C 0.257 176.216 176.094 -0.225 0.000 1.045 217 V CA -0.654 61.716 62.300 0.116 0.000 0.945 217 V CB 1.594 33.425 31.823 0.013 0.000 0.993 217 V HN 0.729 nan 8.190 nan 0.000 0.464 218 Q N 3.137 122.409 119.800 -0.880 0.000 2.311 218 Q HA 0.176 4.516 4.340 -0.000 0.000 0.272 218 Q C 0.586 176.226 176.000 -0.601 0.000 1.012 218 Q CA 0.086 55.078 55.803 -1.351 0.000 0.891 218 Q CB 0.544 28.355 28.738 -1.545 0.000 1.201 218 Q HN 0.570 nan 8.270 nan 0.000 0.391 219 R N 2.860 123.074 120.500 -0.477 0.000 2.362 219 R HA 0.185 4.525 4.340 -0.000 0.000 0.227 219 R C 0.724 176.884 176.300 -0.234 0.000 0.905 219 R CA 0.378 56.317 56.100 -0.268 0.000 1.067 219 R CB 0.398 30.588 30.300 -0.183 0.000 1.078 219 R HN 1.012 nan 8.270 nan 0.000 0.516 220 G N 0.465 109.088 108.800 -0.294 0.000 2.801 220 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.244 220 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.244 220 G C -0.082 174.720 174.900 -0.163 0.000 1.385 220 G CA -0.495 44.480 45.100 -0.207 0.000 0.894 220 G HN 0.576 nan 8.290 nan 0.000 0.562 221 G N -1.956 106.770 108.800 -0.123 0.000 2.308 221 G HA2 0.529 4.489 3.960 -0.000 0.000 0.288 221 G HA3 0.529 4.489 3.960 -0.000 0.000 0.288 221 G C 0.035 174.877 174.900 -0.096 0.000 1.722 221 G CA 0.365 45.403 45.100 -0.104 0.000 0.924 221 G HN 0.858 nan 8.290 nan 0.000 0.732 222 R N -0.255 120.184 120.500 -0.101 0.000 2.307 222 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 222 R C 0.510 176.685 176.300 -0.207 0.000 1.000 222 R CA 0.813 56.843 56.100 -0.117 0.000 1.023 222 R CB 0.160 30.398 30.300 -0.103 0.000 0.908 222 R HN 0.511 nan 8.270 nan 0.000 0.473 223 Q N -1.413 118.246 119.800 -0.235 0.000 2.451 223 Q HA 0.305 4.645 4.340 -0.000 0.000 0.281 223 Q C -1.097 174.871 176.000 -0.055 0.000 1.099 223 Q CA -0.405 55.123 55.803 -0.459 0.000 0.806 223 Q CB 2.446 30.871 28.738 -0.522 0.000 1.419 223 Q HN -0.185 nan 8.270 nan 0.000 0.427 224 T N 2.053 116.778 114.554 0.285 0.000 3.254 224 T HA 0.303 4.653 4.350 -0.000 0.000 0.385 224 T C -0.313 174.613 174.700 0.378 0.000 1.528 224 T CA -0.457 61.839 62.100 0.327 0.000 1.212 224 T CB -0.019 69.021 68.868 0.287 0.000 1.145 224 T HN 0.281 nan 8.240 nan 0.000 0.631 225 M N 2.717 122.508 119.600 0.317 0.000 3.596 225 M HA 0.147 4.626 4.480 -0.000 0.000 0.219 225 M C 1.453 177.731 176.300 -0.037 0.000 1.471 225 M CA -0.026 55.363 55.300 0.148 0.000 1.644 225 M CB -1.085 31.564 32.600 0.081 0.000 1.083 225 M HN 0.336 nan 8.290 nan 0.000 0.579 226 T N 0.959 115.475 114.554 -0.063 0.000 2.708 226 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 226 T C 2.002 176.472 174.700 -0.382 0.000 1.037 226 T CA 1.845 63.691 62.100 -0.423 0.000 1.146 226 T CB 0.108 68.922 68.868 -0.089 0.000 0.865 226 T HN 0.669 nan 8.240 nan 0.000 0.435 227 A N 1.626 124.320 122.820 -0.211 0.000 1.859 227 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 227 A C 2.272 179.749 177.584 -0.178 0.000 1.198 227 A CA 1.693 53.627 52.037 -0.172 0.000 0.629 227 A CB -1.113 17.798 19.000 -0.149 0.000 0.830 227 A HN 0.404 nan 8.150 nan 0.000 0.446 228 L N 0.014 121.140 121.223 -0.161 0.000 2.129 228 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 228 L C 2.344 179.110 176.870 -0.173 0.000 1.087 228 L CA 2.250 57.016 54.840 -0.123 0.000 0.757 228 L CB -0.767 41.247 42.059 -0.074 0.000 0.896 228 L HN 0.359 nan 8.230 nan 0.000 0.434 229 G N -0.635 107.964 108.800 -0.335 0.000 2.394 229 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 229 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 229 G C 1.560 176.281 174.900 -0.297 0.000 1.176 229 G CA 0.848 45.692 45.100 -0.426 0.000 0.786 229 G HN 0.444 nan 8.290 nan 0.000 0.533 230 I N 0.637 121.033 120.570 -0.289 0.000 2.614 230 I HA -0.062 4.108 4.170 -0.000 0.000 0.258 230 I C 2.150 178.208 176.117 -0.099 0.000 1.189 230 I CA 1.038 62.240 61.300 -0.164 0.000 1.462 230 I CB -0.039 37.883 38.000 -0.130 0.000 1.092 230 I HN 0.130 nan 8.210 nan 0.000 0.442 231 D N 0.393 120.734 120.400 -0.099 0.000 2.149 231 D HA -0.113 4.527 4.640 -0.000 0.000 0.206 231 D C 2.084 178.365 176.300 -0.031 0.000 0.967 231 D CA 1.139 55.110 54.000 -0.048 0.000 0.848 231 D CB 0.204 40.978 40.800 -0.044 0.000 0.998 231 D HN 0.014 nan 8.370 nan 0.000 0.474 232 T N -0.197 114.325 114.554 -0.054 0.000 2.849 232 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 232 T C 1.784 176.479 174.700 -0.009 0.000 1.066 232 T CA 1.159 63.242 62.100 -0.029 0.000 1.130 232 T CB -0.271 68.552 68.868 -0.074 0.000 0.864 232 T HN 0.224 nan 8.240 nan 0.000 0.481 233 A N 1.623 124.407 122.820 -0.060 0.000 1.872 233 A HA 0.000 4.320 4.320 -0.000 0.000 0.214 233 A C 2.280 179.824 177.584 -0.067 0.000 1.187 233 A CA 1.348 53.325 52.037 -0.099 0.000 0.614 233 A CB -0.539 18.358 19.000 -0.172 0.000 0.826 233 A HN 0.391 nan 8.150 nan 0.000 0.442 234 R N 0.636 121.139 120.500 0.006 0.000 2.127 234 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 234 R C 0.501 176.886 176.300 0.141 0.000 1.134 234 R CA 1.869 58.041 56.100 0.120 0.000 0.975 234 R CB -0.157 30.195 30.300 0.087 0.000 0.865 234 R HN 0.580 nan 8.270 nan 0.000 0.447 235 K N -1.061 119.394 120.400 0.090 0.000 3.163 235 K HA 0.247 4.567 4.320 -0.000 0.000 0.186 235 K C -0.348 176.308 176.600 0.094 0.000 1.111 235 K CA -0.408 55.934 56.287 0.092 0.000 0.918 235 K CB 1.149 33.689 32.500 0.066 0.000 1.059 235 K HN 0.047 nan 8.250 nan 0.000 0.558 236 E N -0.477 119.790 120.200 0.111 0.000 1.637 236 E HA 0.036 4.386 4.350 -0.000 0.000 0.219 236 E C 0.855 177.485 176.600 0.050 0.000 1.053 236 E CA 0.615 57.079 56.400 0.107 0.000 1.275 236 E CB -0.224 29.615 29.700 0.231 0.000 4.322 236 E HN 0.353 nan 8.360 nan 0.000 0.847 237 A N 0.185 123.061 122.820 0.094 0.000 2.169 237 A HA 0.273 4.593 4.320 -0.000 0.000 0.210 237 A C 0.996 178.619 177.584 0.065 0.000 1.168 237 A CA 0.198 52.238 52.037 0.006 0.000 0.813 237 A CB -0.130 18.839 19.000 -0.052 0.000 0.861 237 A HN 0.211 nan 8.150 nan 0.000 0.481 238 F N 1.431 121.412 119.950 0.052 0.000 2.837 238 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 238 F C 0.949 176.766 175.800 0.028 0.000 1.161 238 F CA -0.236 57.788 58.000 0.040 0.000 1.353 238 F CB 0.540 39.565 39.000 0.042 0.000 0.951 238 F HN 0.196 nan 8.300 nan 0.000 0.508 239 T N -3.825 110.846 114.554 0.195 0.000 2.945 239 T HA 0.168 4.518 4.350 -0.000 0.000 0.286 239 T C 0.889 175.638 174.700 0.081 0.000 1.025 239 T CA -0.638 61.526 62.100 0.108 0.000 1.039 239 T CB 2.109 71.018 68.868 0.068 0.000 1.068 239 T HN 0.320 nan 8.240 nan 0.000 0.497 240 E N 0.896 121.129 120.200 0.054 0.000 2.265 240 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 240 E C 2.156 178.775 176.600 0.032 0.000 0.996 240 E CA 0.989 57.413 56.400 0.041 0.000 0.832 240 E CB -0.511 29.205 29.700 0.027 0.000 0.756 240 E HN 0.831 nan 8.360 nan 0.000 0.491 241 A N 0.915 123.749 122.820 0.024 0.000 2.076 241 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 241 A C 1.918 179.503 177.584 0.001 0.000 1.160 241 A CA 1.276 53.318 52.037 0.008 0.000 0.653 241 A CB -0.201 18.799 19.000 -0.001 0.000 0.801 241 A HN 0.182 nan 8.150 nan 0.000 0.455 242 R N -2.178 118.330 120.500 0.013 0.000 2.508 242 R HA 0.307 4.647 4.340 -0.000 0.000 0.300 242 R C 0.676 177.011 176.300 0.059 0.000 0.970 242 R CA 0.457 56.567 56.100 0.017 0.000 1.102 242 R CB 0.492 30.779 30.300 -0.020 0.000 1.246 242 R HN 0.641 nan 8.270 nan 0.000 0.539 243 G N 0.978 109.815 108.800 0.061 0.000 2.215 243 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.198 243 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.198 243 G C 0.767 175.723 174.900 0.094 0.000 1.047 243 G CA 0.074 45.216 45.100 0.070 0.000 0.747 243 G HN 0.333 nan 8.290 nan 0.000 0.495 244 A N -0.187 122.692 122.820 0.098 0.000 1.908 244 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 244 A C 1.677 179.283 177.584 0.038 0.000 1.181 244 A CA 2.446 54.544 52.037 0.101 0.000 0.627 244 A CB -0.247 18.802 19.000 0.081 0.000 0.818 244 A HN 1.641 nan 8.150 nan 0.000 0.445 251 V N 2.996 123.042 119.914 0.221 0.000 2.841 251 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 251 V C -0.839 175.493 176.094 0.398 0.000 1.090 251 V CA -0.823 61.656 62.300 0.298 0.000 0.930 251 V CB 2.032 33.964 31.823 0.182 0.000 1.014 251 V HN 0.850 nan 8.190 nan 0.000 0.425 252 M N 4.457 124.249 119.600 0.320 0.000 2.259 252 M HA 0.743 5.223 4.480 -0.000 0.000 0.304 252 M C -2.087 174.333 176.300 0.200 0.000 1.019 252 M CA -0.484 54.937 55.300 0.201 0.000 0.922 252 M CB 1.919 34.616 32.600 0.163 0.000 1.600 252 M HN 0.437 nan 8.290 nan 0.000 0.433 253 V N 6.195 126.191 119.914 0.137 0.000 2.357 253 V HA 0.465 4.585 4.120 -0.000 0.000 0.284 253 V C -0.655 175.524 176.094 0.141 0.000 1.018 253 V CA -0.576 61.822 62.300 0.163 0.000 0.841 253 V CB 1.364 33.253 31.823 0.110 0.000 0.991 253 V HN 0.739 nan 8.190 nan 0.000 0.437 254 I N 5.706 126.374 120.570 0.162 0.000 2.339 254 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 254 I C -0.157 176.049 176.117 0.148 0.000 0.994 254 I CA -0.294 61.095 61.300 0.148 0.000 1.191 254 I CB 1.834 39.906 38.000 0.121 0.000 1.343 254 I HN 0.274 nan 8.210 nan 0.000 0.458 255 V N 5.140 125.141 119.914 0.145 0.000 2.378 255 V HA 0.697 4.817 4.120 -0.000 0.000 0.288 255 V C -0.035 176.147 176.094 0.147 0.000 1.016 255 V CA -0.312 62.033 62.300 0.076 0.000 0.840 255 V CB 1.569 33.362 31.823 -0.050 0.000 0.994 255 V HN 0.833 nan 8.190 nan 0.000 0.431 256 T N 1.877 116.533 114.554 0.171 0.000 2.883 256 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 256 T C -0.820 174.059 174.700 0.299 0.000 1.158 256 T CA -0.295 61.948 62.100 0.239 0.000 1.007 256 T CB 1.979 71.039 68.868 0.320 0.000 1.186 256 T HN 0.848 nan 8.240 nan 0.000 0.499 257 D N 0.449 121.024 120.400 0.291 0.000 2.620 257 D HA 0.382 5.022 4.640 -0.000 0.000 0.260 257 D C 0.333 176.693 176.300 0.100 0.000 1.367 257 D CA -0.226 53.963 54.000 0.315 0.000 0.805 257 D CB 0.263 41.184 40.800 0.201 0.000 1.096 257 D HN 0.818 nan 8.370 nan 0.000 0.488 258 G N -0.374 108.523 108.800 0.162 0.000 2.632 258 G HA2 0.370 4.330 3.960 -0.000 0.000 0.292 258 G HA3 0.370 4.330 3.960 -0.000 0.000 0.292 258 G C -1.331 173.689 174.900 0.201 0.000 1.465 258 G CA -0.897 44.129 45.100 -0.124 0.000 0.824 258 G HN 0.011 nan 8.290 nan 0.000 0.509 259 E N 0.769 121.030 120.200 0.103 0.000 2.376 259 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 259 E C 0.833 177.438 176.600 0.007 0.000 1.009 259 E CA 0.036 56.540 56.400 0.172 0.000 0.902 259 E CB 0.862 30.631 29.700 0.115 0.000 0.972 259 E HN 0.557 nan 8.360 nan 0.000 0.439 260 S N 2.670 118.394 115.700 0.039 0.000 2.585 260 S HA 0.062 4.532 4.470 -0.000 0.000 0.273 260 S C 0.697 175.231 174.600 -0.109 0.000 1.339 260 S CA -0.548 57.658 58.200 0.011 0.000 1.028 260 S CB 0.752 63.964 63.200 0.019 0.000 0.906 260 S HN 0.533 nan 8.310 nan 0.000 0.528 261 H N 1.244 120.297 119.070 -0.028 0.000 2.448 261 H HA -0.004 4.552 4.556 -0.000 0.000 0.292 261 H C 0.374 175.588 175.328 -0.190 0.000 1.035 261 H CA 1.303 57.323 56.048 -0.047 0.000 1.349 261 H CB -0.065 29.690 29.762 -0.012 0.000 1.425 261 H HN 0.813 nan 8.280 nan 0.000 0.539 262 D N 0.347 120.645 120.400 -0.171 0.000 2.690 262 D HA -0.069 4.571 4.640 -0.000 0.000 0.236 262 D C 1.060 177.005 176.300 -0.592 0.000 1.218 262 D CA -0.208 53.447 54.000 -0.576 0.000 0.829 262 D CB -0.640 39.965 40.800 -0.324 0.000 1.009 262 D HN 0.170 nan 8.370 nan 0.000 0.482 263 N N 0.971 119.431 118.700 -0.399 0.000 2.205 263 N HA -0.286 4.454 4.740 -0.000 0.000 0.186 263 N C 1.270 176.689 175.510 -0.152 0.000 1.015 263 N CA 1.202 54.131 53.050 -0.201 0.000 0.862 263 N CB -0.565 37.872 38.487 -0.082 0.000 0.986 263 N HN 0.467 nan 8.380 nan 0.000 0.429 264 Y N -0.229 120.077 120.300 0.010 0.000 2.680 264 Y HA 0.121 4.671 4.550 -0.000 0.000 0.303 264 Y C 1.148 177.047 175.900 -0.000 0.000 1.166 264 Y CA 0.289 58.392 58.100 0.004 0.000 1.344 264 Y CB -0.675 37.790 38.460 0.009 0.000 1.002 264 Y HN 0.227 nan 8.280 nan 0.000 0.537 265 R N -0.896 119.612 120.500 0.014 0.000 2.569 265 R HA 0.225 4.565 4.340 -0.000 0.000 0.422 265 R C 0.411 176.697 176.300 -0.024 0.000 0.980 265 R CA -0.151 55.978 56.100 0.049 0.000 1.164 265 R CB -0.690 29.664 30.300 0.090 0.000 1.520 265 R HN 0.339 nan 8.270 nan 0.000 0.567 266 L N 1.636 122.828 121.223 -0.051 0.000 2.156 266 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 266 L C 2.158 179.006 176.870 -0.038 0.000 1.095 266 L CA 1.786 56.590 54.840 -0.060 0.000 0.770 266 L CB -0.280 41.738 42.059 -0.068 0.000 0.914 266 L HN 0.102 nan 8.230 nan 0.000 0.439 267 K N -0.257 120.132 120.400 -0.020 0.000 1.991 267 K HA -0.202 4.117 4.320 -0.000 0.000 0.212 267 K C 2.112 178.705 176.600 -0.011 0.000 1.049 267 K CA 1.999 58.277 56.287 -0.015 0.000 0.932 267 K CB -0.339 32.160 32.500 -0.002 0.000 0.717 267 K HN 0.456 nan 8.250 nan 0.000 0.441 268 Q N -0.511 119.290 119.800 0.001 0.000 2.096 268 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 268 Q C 2.025 178.023 176.000 -0.003 0.000 0.982 268 Q CA 1.730 57.535 55.803 0.004 0.000 0.850 268 Q CB -0.116 28.632 28.738 0.016 0.000 0.901 268 Q HN 0.114 nan 8.270 nan 0.000 0.422 269 V N 0.846 120.753 119.914 -0.012 0.000 2.427 269 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 269 V C 2.124 178.206 176.094 -0.019 0.000 1.051 269 V CA 1.123 63.413 62.300 -0.018 0.000 1.048 269 V CB -0.444 31.356 31.823 -0.038 0.000 0.666 269 V HN 0.357 nan 8.190 nan 0.000 0.456 270 I N 0.007 120.561 120.570 -0.027 0.000 2.163 270 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 270 I C 2.574 178.679 176.117 -0.021 0.000 1.081 270 I CA 1.767 63.049 61.300 -0.030 0.000 1.353 270 I CB -1.204 36.770 38.000 -0.043 0.000 1.054 270 I HN 0.373 nan 8.210 nan 0.000 0.407 271 Q N 1.317 121.106 119.800 -0.019 0.000 2.077 271 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 271 Q C 1.768 177.765 176.000 -0.005 0.000 0.989 271 Q CA 2.037 57.831 55.803 -0.014 0.000 0.853 271 Q CB -0.268 28.463 28.738 -0.011 0.000 0.907 271 Q HN 0.363 nan 8.270 nan 0.000 0.418 272 D N -1.081 119.319 120.400 0.001 0.000 2.190 272 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 272 D C 1.695 178.006 176.300 0.019 0.000 0.992 272 D CA 1.255 55.262 54.000 0.010 0.000 0.854 272 D CB -0.402 40.406 40.800 0.013 0.000 0.936 272 D HN 0.353 nan 8.370 nan 0.000 0.462 273 C N 0.575 119.886 119.300 0.018 0.000 2.446 273 C HA 0.009 4.469 4.460 -0.000 0.000 0.279 273 C C 2.445 177.448 174.990 0.021 0.000 1.366 273 C CA 0.117 59.156 59.018 0.036 0.000 1.763 273 C CB -0.380 27.382 27.740 0.035 0.000 1.929 273 C HN 0.301 nan 8.230 nan 0.000 0.509 274 E N 1.035 121.235 120.200 0.001 0.000 2.112 274 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 274 E C 1.626 178.224 176.600 -0.005 0.000 0.979 274 E CA 1.022 57.416 56.400 -0.010 0.000 0.814 274 E CB -0.410 29.277 29.700 -0.022 0.000 0.762 274 E HN 0.594 nan 8.360 nan 0.000 0.460 275 D N 1.038 121.438 120.400 0.000 0.000 2.149 275 D HA -0.151 4.488 4.640 -0.000 0.000 0.198 275 D C 1.063 177.364 176.300 0.002 0.000 0.990 275 D CA 0.943 54.943 54.000 0.001 0.000 0.839 275 D CB -0.108 40.695 40.800 0.005 0.000 0.948 275 D HN 0.334 nan 8.370 nan 0.000 0.460 276 E N 0.576 120.781 120.200 0.008 0.000 2.445 276 E HA 0.027 4.377 4.350 -0.000 0.000 0.189 276 E C -0.389 176.202 176.600 -0.016 0.000 1.069 276 E CA -0.238 56.163 56.400 0.001 0.000 0.871 276 E CB -0.080 29.633 29.700 0.022 0.000 0.991 276 E HN 0.174 nan 8.360 nan 0.000 0.481 277 N N 1.215 119.909 118.700 -0.010 0.000 2.688 277 N HA -0.205 4.535 4.740 -0.000 0.000 0.258 277 N C -0.802 174.697 175.510 -0.018 0.000 1.016 277 N CA 0.909 53.950 53.050 -0.015 0.000 0.747 277 N CB -1.190 37.286 38.487 -0.019 0.000 0.895 277 N HN 0.327 nan 8.380 nan 0.000 0.543 278 I N 1.009 121.585 120.570 0.010 0.000 2.330 278 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 278 I C 0.838 176.992 176.117 0.063 0.000 1.001 278 I CA -0.584 60.747 61.300 0.052 0.000 1.193 278 I CB 1.294 39.387 38.000 0.154 0.000 1.345 278 I HN -0.087 nan 8.210 nan 0.000 0.461 279 Q N 6.639 126.493 119.800 0.091 0.000 2.274 279 Q HA 0.155 4.495 4.340 -0.000 0.000 0.280 279 Q C -0.438 175.651 176.000 0.148 0.000 1.047 279 Q CA 0.444 56.307 55.803 0.101 0.000 0.907 279 Q CB 0.773 29.658 28.738 0.245 0.000 1.171 279 Q HN 0.511 nan 8.270 nan 0.000 0.381 280 R N 3.000 123.467 120.500 -0.055 0.000 2.288 280 R HA 0.402 4.742 4.340 -0.000 0.000 0.326 280 R C -0.842 175.437 176.300 -0.035 0.000 0.959 280 R CA -0.336 55.768 56.100 0.008 0.000 0.834 280 R CB 0.797 31.059 30.300 -0.063 0.000 1.157 280 R HN 0.314 nan 8.270 nan 0.000 0.470 281 F N 1.418 121.455 119.950 0.145 0.000 2.426 281 F HA 0.309 4.836 4.527 0.000 0.000 0.348 281 F C 0.473 176.400 175.800 0.212 0.000 1.124 281 F CA -0.507 57.648 58.000 0.260 0.000 1.008 281 F CB 2.012 41.161 39.000 0.248 0.000 1.139 281 F HN 0.392 nan 8.300 nan 0.000 0.452 282 S N 4.173 120.110 115.700 0.396 0.000 2.513 282 S HA 0.867 5.337 4.470 -0.000 0.000 0.299 282 S C -0.925 173.906 174.600 0.384 0.000 1.087 282 S CA -0.743 57.653 58.200 0.327 0.000 1.012 282 S CB 1.541 64.886 63.200 0.241 0.000 1.044 282 S HN 0.465 nan 8.310 nan 0.000 0.485 283 I N 1.830 122.541 120.570 0.235 0.000 2.465 283 I HA 0.676 4.846 4.170 -0.000 0.000 0.291 283 I C -0.167 176.020 176.117 0.118 0.000 1.014 283 I CA -1.043 60.332 61.300 0.125 0.000 1.093 283 I CB 1.989 39.974 38.000 -0.026 0.000 1.267 283 I HN 0.888 nan 8.210 nan 0.000 0.431 284 A N 7.396 130.271 122.820 0.093 0.000 2.318 284 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 284 A C -0.683 176.995 177.584 0.157 0.000 1.159 284 A CA -0.482 51.627 52.037 0.119 0.000 0.799 284 A CB 0.780 19.780 19.000 0.000 0.000 1.194 284 A HN 0.687 nan 8.150 nan 0.000 0.479 285 I N 3.698 124.441 120.570 0.289 0.000 2.307 285 I HA 0.161 4.330 4.170 -0.000 0.000 0.289 285 I C 0.389 176.753 176.117 0.411 0.000 1.021 285 I CA -0.194 61.262 61.300 0.259 0.000 1.224 285 I CB 1.369 39.483 38.000 0.191 0.000 1.376 285 I HN 0.640 nan 8.210 nan 0.000 0.470 286 L N 5.874 127.298 121.223 0.334 0.000 2.645 286 L HA 0.125 4.465 4.340 -0.000 0.000 0.235 286 L C 2.256 179.310 176.870 0.307 0.000 1.150 286 L CA 0.118 55.170 54.840 0.353 0.000 0.911 286 L CB -0.685 41.522 42.059 0.246 0.000 1.077 286 L HN 0.866 nan 8.230 nan 0.000 0.438 287 G N 0.366 109.318 108.800 0.253 0.000 2.599 287 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 287 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 287 G C 1.120 176.066 174.900 0.077 0.000 1.193 287 G CA 1.072 46.259 45.100 0.145 0.000 0.778 287 G HN 0.447 nan 8.290 nan 0.000 0.589 288 H N -0.945 118.156 119.070 0.051 0.000 2.545 288 H HA 0.185 4.741 4.556 -0.000 0.000 0.282 288 H C 0.252 175.459 175.328 -0.202 0.000 1.020 288 H CA 0.524 56.499 56.048 -0.123 0.000 1.243 288 H CB -0.121 29.471 29.762 -0.283 0.000 1.377 288 H HN 0.463 nan 8.280 nan 0.000 0.581 296 T N 0.640 115.226 114.554 0.053 0.000 2.975 296 T HA 0.220 4.570 4.350 -0.000 0.000 0.261 296 T C 1.320 176.016 174.700 -0.007 0.000 0.984 296 T CA 0.577 62.641 62.100 -0.060 0.000 0.911 296 T CB -0.217 68.642 68.868 -0.016 0.000 1.127 296 T HN 0.737 nan 8.240 nan 0.000 0.514 297 E N 2.330 122.537 120.200 0.012 0.000 2.070 297 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 297 E C 2.119 178.707 176.600 -0.020 0.000 1.004 297 E CA 1.302 57.700 56.400 -0.004 0.000 0.805 297 E CB -0.343 29.360 29.700 0.003 0.000 0.744 297 E HN 0.525 nan 8.360 nan 0.000 0.451 298 K N 0.047 120.451 120.400 0.007 0.000 2.057 298 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 298 K C 2.055 178.666 176.600 0.018 0.000 1.050 298 K CA 1.265 57.558 56.287 0.009 0.000 0.935 298 K CB -0.261 32.263 32.500 0.039 0.000 0.715 298 K HN 0.159 nan 8.250 nan 0.000 0.439 299 F N 1.416 121.268 119.950 -0.164 0.000 2.102 299 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 299 F C 1.768 177.472 175.800 -0.159 0.000 1.105 299 F CA 1.238 59.113 58.000 -0.209 0.000 1.239 299 F CB -0.645 38.053 39.000 -0.503 0.000 0.991 299 F HN -0.202 nan 8.300 nan 0.000 0.474 300 V N 0.511 120.238 119.914 -0.311 0.000 2.287 300 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 300 V C 2.430 178.247 176.094 -0.461 0.000 1.053 300 V CA 2.272 64.348 62.300 -0.372 0.000 1.027 300 V CB -0.863 30.888 31.823 -0.121 0.000 0.646 300 V HN 0.326 nan 8.190 nan 0.000 0.447 301 E N 0.474 120.498 120.200 -0.292 0.000 2.118 301 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 301 E C 2.203 178.633 176.600 -0.283 0.000 0.992 301 E CA 1.873 58.110 56.400 -0.272 0.000 0.804 301 E CB -0.316 29.292 29.700 -0.153 0.000 0.741 301 E HN 0.695 nan 8.360 nan 0.000 0.458 302 E N -0.435 119.624 120.200 -0.234 0.000 2.077 302 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 302 E C 1.671 178.125 176.600 -0.244 0.000 0.989 302 E CA 1.395 57.686 56.400 -0.180 0.000 0.800 302 E CB -0.061 29.587 29.700 -0.087 0.000 0.746 302 E HN 0.290 nan 8.360 nan 0.000 0.452 303 I N 1.112 121.456 120.570 -0.377 0.000 2.761 303 I HA -0.130 4.040 4.170 -0.000 0.000 0.261 303 I C 2.069 177.887 176.117 -0.499 0.000 1.198 303 I CA 1.035 62.120 61.300 -0.358 0.000 1.482 303 I CB -0.823 36.976 38.000 -0.334 0.000 1.100 303 I HN 0.097 nan 8.210 nan 0.000 0.445 304 K N 1.147 121.101 120.400 -0.744 0.000 2.062 304 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 304 K C 2.112 178.508 176.600 -0.341 0.000 1.051 304 K CA 1.577 57.431 56.287 -0.722 0.000 0.941 304 K CB -0.114 31.976 32.500 -0.684 0.000 0.719 304 K HN 0.344 nan 8.250 nan 0.000 0.440 305 S N 0.707 116.247 115.700 -0.266 0.000 2.537 305 S HA -0.051 4.419 4.470 -0.000 0.000 0.240 305 S C 1.684 176.202 174.600 -0.138 0.000 0.981 305 S CA 0.721 58.820 58.200 -0.169 0.000 0.948 305 S CB -0.488 62.631 63.200 -0.135 0.000 0.759 305 S HN 0.211 nan 8.310 nan 0.000 0.531 306 I N 0.999 121.481 120.570 -0.146 0.000 3.035 306 I HA 0.234 4.404 4.170 -0.000 0.000 0.271 306 I C 1.570 177.634 176.117 -0.088 0.000 1.190 306 I CA 0.165 61.407 61.300 -0.095 0.000 1.472 306 I CB -0.414 37.547 38.000 -0.066 0.000 1.116 306 I HN 0.323 nan 8.210 nan 0.000 0.443 307 A N 0.849 123.610 122.820 -0.098 0.000 2.386 307 A HA 0.386 4.705 4.320 -0.000 0.000 0.248 307 A C 0.502 177.952 177.584 -0.223 0.000 1.082 307 A CA -0.077 51.893 52.037 -0.111 0.000 0.789 307 A CB 0.220 19.223 19.000 0.005 0.000 1.025 307 A HN 0.201 nan 8.150 nan 0.000 0.490 308 S N 0.674 116.086 115.700 -0.480 0.000 2.614 308 S HA 0.208 4.678 4.470 -0.000 0.000 0.265 308 S C 0.119 174.522 174.600 -0.329 0.000 1.303 308 S CA -0.514 57.371 58.200 -0.525 0.000 1.000 308 S CB 0.407 63.086 63.200 -0.869 0.000 0.935 308 S HN 0.694 nan 8.310 nan 0.000 0.551 309 E N 2.901 123.003 120.200 -0.163 0.000 2.313 309 E HA 0.231 4.581 4.350 -0.000 0.000 0.276 309 E C -2.059 174.575 176.600 0.058 0.000 1.031 309 E CA -1.787 54.593 56.400 -0.033 0.000 0.857 309 E CB 0.409 30.088 29.700 -0.035 0.000 1.040 309 E HN 0.382 nan 8.360 nan 0.000 0.408 310 P HA 0.006 nan 4.420 nan 0.000 0.276 310 P C 0.151 177.502 177.300 0.085 0.000 1.230 310 P CA -0.192 62.943 63.100 0.058 0.000 0.776 310 P CB 0.662 32.377 31.700 0.024 0.000 0.888 311 T N 0.970 115.536 114.554 0.019 0.000 3.792 311 T HA 0.064 4.414 4.350 -0.000 0.000 0.233 311 T C 0.798 175.509 174.700 0.018 0.000 0.860 311 T CA 0.203 62.308 62.100 0.008 0.000 0.915 311 T CB -1.062 67.773 68.868 -0.054 0.000 1.216 311 T HN 0.687 nan 8.240 nan 0.000 0.664 312 E N -0.797 119.399 120.200 -0.005 0.000 2.655 312 E HA 0.200 4.550 4.350 -0.000 0.000 0.212 312 E C 0.734 177.239 176.600 -0.159 0.000 0.927 312 E CA -0.529 55.839 56.400 -0.054 0.000 1.406 312 E CB 0.284 29.956 29.700 -0.046 0.000 1.385 312 E HN 0.095 nan 8.360 nan 0.000 0.748 313 K N 0.489 120.776 120.400 -0.189 0.000 2.564 313 K HA 0.286 4.606 4.320 -0.000 0.000 0.205 313 K C 0.068 176.337 176.600 -0.550 0.000 1.053 313 K CA -0.139 55.956 56.287 -0.319 0.000 1.072 313 K CB 0.578 32.911 32.500 -0.278 0.000 0.822 313 K HN 0.262 nan 8.250 nan 0.000 0.497 314 H N -1.600 117.341 119.070 -0.216 0.000 3.838 314 H HA 0.134 4.690 4.556 -0.000 0.000 0.255 314 H C -0.647 174.747 175.328 0.110 0.000 1.074 314 H CA -0.271 55.618 56.048 -0.265 0.000 1.143 314 H CB 0.748 30.234 29.762 -0.461 0.000 1.479 314 H HN 0.024 nan 8.280 nan 0.000 0.644 315 F N 1.921 121.828 119.950 -0.072 0.000 2.411 315 F HA 0.489 5.016 4.527 -0.000 0.000 0.352 315 F C -1.412 174.275 175.800 -0.190 0.000 1.123 315 F CA -1.211 56.779 58.000 -0.017 0.000 1.044 315 F CB 0.332 39.290 39.000 -0.070 0.000 1.135 315 F HN -0.273 nan 8.300 nan 0.000 0.461 316 F N 4.961 124.520 119.950 -0.652 0.000 2.508 316 F HA 0.373 4.901 4.527 0.000 0.000 0.325 316 F C 0.010 175.286 175.800 -0.872 0.000 1.090 316 F CA -0.964 56.671 58.000 -0.608 0.000 0.945 316 F CB 1.399 40.273 39.000 -0.211 0.000 1.156 316 F HN 0.457 nan 8.300 nan 0.000 0.463 317 N N 1.735 120.152 118.700 -0.472 0.000 2.361 317 N HA 0.681 5.421 4.740 -0.000 0.000 0.302 317 N C -1.884 173.574 175.510 -0.087 0.000 1.074 317 N CA -0.176 52.691 53.050 -0.306 0.000 0.850 317 N CB 1.968 40.314 38.487 -0.235 0.000 1.228 317 N HN 0.410 nan 8.380 nan 0.000 0.491 318 V N 1.967 121.867 119.914 -0.023 0.000 2.841 318 V HA 0.202 4.322 4.120 -0.000 0.000 0.310 318 V C 1.407 177.532 176.094 0.052 0.000 1.090 318 V CA -0.602 61.705 62.300 0.012 0.000 0.930 318 V CB 1.689 33.508 31.823 -0.007 0.000 1.014 318 V HN 0.877 nan 8.190 nan 0.000 0.425 319 S N 1.845 117.574 115.700 0.048 0.000 2.368 319 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 319 S C 0.442 175.088 174.600 0.077 0.000 1.030 319 S CA 1.404 59.642 58.200 0.064 0.000 0.999 319 S CB -0.213 63.014 63.200 0.046 0.000 0.844 319 S HN 0.998 nan 8.310 nan 0.000 0.459 320 D N -0.771 119.665 120.400 0.059 0.000 2.713 320 D HA 0.236 4.876 4.640 -0.000 0.000 0.306 320 D C -0.066 176.257 176.300 0.039 0.000 1.299 320 D CA -0.561 53.477 54.000 0.064 0.000 0.823 320 D CB 0.679 41.509 40.800 0.049 0.000 1.353 320 D HN -0.054 nan 8.370 nan 0.000 0.447 321 E N -0.147 120.080 120.200 0.045 0.000 2.070 321 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 321 E C 1.911 178.508 176.600 -0.006 0.000 1.004 321 E CA 1.092 57.498 56.400 0.010 0.000 0.805 321 E CB -0.150 29.572 29.700 0.037 0.000 0.744 321 E HN 0.328 nan 8.360 nan 0.000 0.451 322 L N -0.022 121.209 121.223 0.014 0.000 2.263 322 L HA -0.122 4.218 4.340 -0.000 0.000 0.216 322 L C 1.859 178.738 176.870 0.015 0.000 1.111 322 L CA 1.612 56.459 54.840 0.012 0.000 0.773 322 L CB -1.275 40.795 42.059 0.018 0.000 0.906 322 L HN 0.138 nan 8.230 nan 0.000 0.439 323 A N -1.427 121.401 122.820 0.013 0.000 2.308 323 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 323 A C 2.174 179.768 177.584 0.016 0.000 1.216 323 A CA -0.115 51.933 52.037 0.019 0.000 0.864 323 A CB -0.150 18.862 19.000 0.021 0.000 0.902 323 A HN 0.299 nan 8.150 nan 0.000 0.499 324 L N -0.004 121.213 121.223 -0.011 0.000 2.127 324 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 324 L C 2.545 179.534 176.870 0.198 0.000 1.089 324 L CA 1.623 56.428 54.840 -0.058 0.000 0.757 324 L CB -0.385 41.503 42.059 -0.284 0.000 0.899 324 L HN 0.485 nan 8.230 nan 0.000 0.434 325 V N -4.023 115.995 119.914 0.174 0.000 2.809 325 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 325 V C 2.311 178.454 176.094 0.082 0.000 1.080 325 V CA 1.572 63.960 62.300 0.148 0.000 1.102 325 V CB -1.564 30.299 31.823 0.067 0.000 0.705 325 V HN 0.587 nan 8.190 nan 0.000 0.475 326 T N -2.899 111.695 114.554 0.067 0.000 3.228 326 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 326 T C 1.084 175.820 174.700 0.060 0.000 1.171 326 T CA 1.283 63.413 62.100 0.049 0.000 1.056 326 T CB -0.155 68.738 68.868 0.040 0.000 0.938 326 T HN 0.442 nan 8.240 nan 0.000 0.539 327 I N 0.598 121.212 120.570 0.074 0.000 4.541 327 I HA 0.241 4.411 4.170 -0.000 0.000 0.337 327 I C 1.650 177.763 176.117 -0.006 0.000 1.338 327 I CA -0.278 61.063 61.300 0.068 0.000 1.244 327 I CB 0.907 38.961 38.000 0.090 0.000 1.417 327 I HN 0.143 nan 8.210 nan 0.000 0.501 328 V N -0.722 119.192 119.914 -0.001 0.000 2.490 328 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 328 V C 2.353 178.378 176.094 -0.115 0.000 1.061 328 V CA 2.140 64.366 62.300 -0.123 0.000 1.064 328 V CB -1.131 30.563 31.823 -0.215 0.000 0.670 328 V HN 0.460 nan 8.190 nan 0.000 0.461 329 K N 1.538 121.909 120.400 -0.049 0.000 1.985 329 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 329 K C 2.230 178.835 176.600 0.008 0.000 1.047 329 K CA 1.929 58.203 56.287 -0.021 0.000 0.932 329 K CB -0.632 31.871 32.500 0.005 0.000 0.716 329 K HN 0.517 nan 8.250 nan 0.000 0.439 330 A N 1.527 124.384 122.820 0.060 0.000 2.019 330 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 330 A C 2.112 179.795 177.584 0.166 0.000 1.164 330 A CA 1.140 53.276 52.037 0.165 0.000 0.644 330 A CB -0.492 18.690 19.000 0.302 0.000 0.805 330 A HN 0.491 nan 8.150 nan 0.000 0.449 331 L N -1.149 120.021 121.223 -0.088 0.000 2.240 331 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 331 L C 2.266 179.015 176.870 -0.202 0.000 1.106 331 L CA 1.116 55.777 54.840 -0.298 0.000 0.793 331 L CB -0.276 41.454 42.059 -0.549 0.000 0.927 331 L HN 0.405 nan 8.230 nan 0.000 0.446 332 G N -0.268 108.451 108.800 -0.136 0.000 2.494 332 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 332 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 332 G C 1.055 175.940 174.900 -0.025 0.000 1.140 332 G CA 0.498 45.530 45.100 -0.113 0.000 0.801 332 G HN 0.630 nan 8.290 nan 0.000 0.536 333 E N -0.511 119.708 120.200 0.032 0.000 2.370 333 E HA 0.306 4.656 4.350 -0.000 0.000 0.194 333 E C 1.543 178.243 176.600 0.168 0.000 1.057 333 E CA -0.406 56.061 56.400 0.112 0.000 1.011 333 E CB 0.303 30.058 29.700 0.092 0.000 1.132 333 E HN 0.381 nan 8.360 nan 0.000 0.450 334 R N 0.012 120.563 120.500 0.085 0.000 2.582 334 R HA 0.321 4.661 4.340 -0.000 0.000 0.285 334 R C 1.393 177.558 176.300 -0.225 0.000 0.940 334 R CA 0.021 56.167 56.100 0.077 0.000 1.072 334 R CB 0.545 30.983 30.300 0.231 0.000 1.527 334 R HN 0.335 nan 8.270 nan 0.000 0.538 335 I N 1.059 121.363 120.570 -0.444 0.000 3.790 335 I HA 0.192 4.362 4.170 -0.000 0.000 0.305 335 I C -0.314 175.304 176.117 -0.832 0.000 1.253 335 I CA -0.045 60.793 61.300 -0.771 0.000 1.355 335 I CB 0.312 37.746 38.000 -0.942 0.000 1.137 335 I HN 0.025 nan 8.210 nan 0.000 0.435 336 F N 0.000 119.918 119.950 -0.053 0.000 2.286 336 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 336 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 336 F CB 0.000 39.003 39.000 0.005 0.000 1.145 336 F HN 0.000 nan 8.300 nan 0.000 0.574