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 2gwf_1_E DATA FIRST_RESID 180 DATA SEQUENCE SGAITAKELY TMMTDKNISL IIMDARRMQD YQDSCILHSL SVPEEAISPG DATA SEQUENCE VTASWIEAHL PDDSKDTWKK RGNVEYVVLL DWFSSAKDLQ IGTTLRSLKD DATA SEQUENCE ALFKWESKTV LRNEPLVLEG GYENWLLCYP QYTTNAK 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 180 S HA 0.000 nan 4.470 nan 0.000 0.327 180 S C 0.000 174.594 174.600 -0.010 0.000 1.055 180 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 180 S CB 0.000 63.200 63.200 0.000 0.000 0.593 181 G N 2.033 110.817 108.800 -0.027 0.000 2.249 181 G HA2 0.111 4.071 3.960 -0.000 0.000 0.273 181 G HA3 0.111 4.071 3.960 -0.000 0.000 0.273 181 G C 0.134 175.015 174.900 -0.031 0.000 1.036 181 G CA 0.792 45.864 45.100 -0.046 0.000 0.824 181 G HN 1.528 nan 8.290 nan 0.000 0.504 182 A N -1.050 121.757 122.820 -0.022 0.000 2.587 182 A HA 0.910 5.229 4.320 -0.000 0.000 0.293 182 A C -0.768 176.806 177.584 -0.017 0.000 1.087 182 A CA -0.187 51.845 52.037 -0.010 0.000 0.692 182 A CB 1.971 20.975 19.000 0.006 0.000 1.291 182 A HN 1.501 nan 8.150 nan 0.000 0.407 183 I N 0.986 121.552 120.570 -0.005 0.000 2.692 183 I HA 0.561 4.730 4.170 -0.000 0.000 0.293 183 I C 0.208 176.350 176.117 0.042 0.000 1.200 183 I CA -0.182 61.114 61.300 -0.007 0.000 1.036 183 I CB 2.440 40.412 38.000 -0.047 0.000 1.258 183 I HN 0.941 nan 8.210 nan 0.000 0.421 184 T N 3.375 117.964 114.554 0.059 0.000 2.874 184 T HA 0.536 4.886 4.350 -0.000 0.000 0.281 184 T C 1.187 176.000 174.700 0.188 0.000 0.994 184 T CA 0.065 62.230 62.100 0.107 0.000 1.015 184 T CB 1.722 70.643 68.868 0.088 0.000 1.028 184 T HN 0.716 nan 8.240 nan 0.000 0.523 185 A N 1.218 124.197 122.820 0.265 0.000 1.883 185 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 185 A C 2.386 180.254 177.584 0.474 0.000 1.186 185 A CA 1.550 53.872 52.037 0.475 0.000 0.624 185 A CB -0.933 18.294 19.000 0.378 0.000 0.822 185 A HN 0.862 nan 8.150 nan 0.000 0.444 186 K N -0.244 120.358 120.400 0.336 0.000 2.032 186 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 186 K C 1.926 178.644 176.600 0.196 0.000 1.048 186 K CA 1.990 58.453 56.287 0.294 0.000 0.927 186 K CB -0.271 32.344 32.500 0.192 0.000 0.712 186 K HN 0.698 nan 8.250 nan 0.000 0.441 187 E N 0.368 120.646 120.200 0.130 0.000 2.106 187 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 187 E C 1.916 178.521 176.600 0.008 0.000 0.984 187 E CA 0.674 57.099 56.400 0.041 0.000 0.806 187 E CB -0.049 29.654 29.700 0.004 0.000 0.750 187 E HN 0.086 nan 8.360 nan 0.000 0.458 188 L N 0.281 121.557 121.223 0.088 0.000 2.109 188 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 188 L C 2.199 179.103 176.870 0.057 0.000 1.086 188 L CA 1.561 56.433 54.840 0.053 0.000 0.760 188 L CB -0.610 41.497 42.059 0.080 0.000 0.910 188 L HN 0.129 nan 8.230 nan 0.000 0.437 189 Y N 0.195 120.489 120.300 -0.009 0.000 2.165 189 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 189 Y C 2.312 178.039 175.900 -0.289 0.000 1.155 189 Y CA 2.456 60.360 58.100 -0.328 0.000 1.164 189 Y CB -0.875 36.988 38.460 -0.994 0.000 0.978 189 Y HN 0.233 nan 8.280 nan 0.000 0.513 190 T N 1.187 115.535 114.554 -0.343 0.000 2.746 190 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 190 T C 2.026 176.547 174.700 -0.298 0.000 1.039 190 T CA 1.749 63.633 62.100 -0.360 0.000 1.142 190 T CB -0.332 68.453 68.868 -0.139 0.000 0.866 190 T HN 0.365 nan 8.240 nan 0.000 0.444 191 M N 0.422 119.893 119.600 -0.216 0.000 2.073 191 M HA -0.101 4.379 4.480 -0.000 0.000 0.258 191 M C 2.445 178.641 176.300 -0.173 0.000 1.070 191 M CA 1.833 57.024 55.300 -0.181 0.000 1.103 191 M CB -0.464 32.028 32.600 -0.179 0.000 1.321 191 M HN 0.307 nan 8.290 nan 0.000 0.405 192 M N -0.832 118.649 119.600 -0.199 0.000 2.175 192 M HA -0.142 4.337 4.480 -0.000 0.000 0.264 192 M C 1.919 178.113 176.300 -0.177 0.000 1.063 192 M CA 1.983 57.188 55.300 -0.158 0.000 1.119 192 M CB -0.631 31.887 32.600 -0.137 0.000 1.377 192 M HN 0.381 nan 8.290 nan 0.000 0.415 193 T N -3.659 110.707 114.554 -0.313 0.000 3.081 193 T HA 0.056 4.406 4.350 -0.000 0.000 0.255 193 T C 0.005 174.598 174.700 -0.179 0.000 1.113 193 T CA 0.100 62.038 62.100 -0.269 0.000 1.082 193 T CB -0.372 68.207 68.868 -0.482 0.000 0.939 193 T HN 0.104 nan 8.240 nan 0.000 0.506 194 D N 1.777 122.075 120.400 -0.171 0.000 2.411 194 D HA 0.307 4.947 4.640 -0.000 0.000 0.225 194 D C 0.526 176.782 176.300 -0.073 0.000 1.156 194 D CA -0.206 53.730 54.000 -0.107 0.000 0.874 194 D CB 1.237 41.976 40.800 -0.102 0.000 1.034 194 D HN 0.194 nan 8.370 nan 0.000 0.502 195 K N 1.157 121.525 120.400 -0.054 0.000 2.569 195 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 195 K C 0.296 176.878 176.600 -0.031 0.000 1.026 195 K CA 0.269 56.531 56.287 -0.042 0.000 1.093 195 K CB 0.075 32.556 32.500 -0.033 0.000 0.849 195 K HN 0.302 nan 8.250 nan 0.000 0.509 196 N N 0.277 118.961 118.700 -0.027 0.000 2.280 196 N HA 0.127 4.867 4.740 -0.000 0.000 0.192 196 N C -0.539 174.969 175.510 -0.004 0.000 1.109 196 N CA 0.147 53.187 53.050 -0.016 0.000 0.855 196 N CB 0.504 38.982 38.487 -0.014 0.000 0.974 196 N HN 0.041 nan 8.380 nan 0.000 0.482 197 I N 0.480 121.050 120.570 0.000 0.000 2.436 197 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 197 I C -0.175 175.958 176.117 0.027 0.000 1.010 197 I CA -1.049 60.273 61.300 0.037 0.000 1.098 197 I CB 1.810 39.858 38.000 0.080 0.000 1.266 197 I HN -0.059 nan 8.210 nan 0.000 0.434 198 S N 6.778 122.492 115.700 0.024 0.000 2.545 198 S HA 0.747 5.217 4.470 -0.000 0.000 0.275 198 S C -0.678 173.944 174.600 0.037 0.000 1.299 198 S CA -0.577 57.626 58.200 0.004 0.000 1.048 198 S CB 1.640 64.825 63.200 -0.024 0.000 0.938 198 S HN 0.553 nan 8.310 nan 0.000 0.496 199 L N 2.370 123.602 121.223 0.015 0.000 2.513 199 L HA 0.675 5.015 4.340 -0.000 0.000 0.261 199 L C -1.821 175.050 176.870 0.001 0.000 0.945 199 L CA -0.581 54.277 54.840 0.029 0.000 0.848 199 L CB 1.661 43.733 42.059 0.023 0.000 1.334 199 L HN 0.862 nan 8.230 nan 0.000 0.407 200 I N 5.450 126.020 120.570 0.000 0.000 2.389 200 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 200 I C -0.590 175.524 176.117 -0.006 0.000 0.999 200 I CA -0.468 60.831 61.300 -0.002 0.000 1.129 200 I CB 1.764 39.757 38.000 -0.011 0.000 1.288 200 I HN 0.487 nan 8.210 nan 0.000 0.444 201 I N 6.734 127.301 120.570 -0.005 0.000 2.331 201 I HA 0.345 4.514 4.170 -0.000 0.000 0.292 201 I C -0.219 175.897 176.117 -0.003 0.000 0.998 201 I CA -0.212 61.070 61.300 -0.031 0.000 1.267 201 I CB 0.971 38.925 38.000 -0.077 0.000 1.386 201 I HN 0.419 nan 8.210 nan 0.000 0.476 202 M N 5.701 125.297 119.600 -0.005 0.000 2.072 202 M HA 0.250 4.730 4.480 -0.000 0.000 0.331 202 M C -0.820 175.469 176.300 -0.019 0.000 1.004 202 M CA -0.529 54.783 55.300 0.020 0.000 0.952 202 M CB 1.377 34.021 32.600 0.073 0.000 1.511 202 M HN 0.400 nan 8.290 nan 0.000 0.422 203 D N 2.898 123.275 120.400 -0.038 0.000 2.347 203 D HA 0.387 5.027 4.640 -0.000 0.000 0.235 203 D C 0.096 176.335 176.300 -0.101 0.000 1.149 203 D CA -0.016 53.935 54.000 -0.081 0.000 0.850 203 D CB 1.563 42.356 40.800 -0.011 0.000 1.061 203 D HN 0.736 nan 8.370 nan 0.000 0.487 204 A N 4.896 127.662 122.820 -0.090 0.000 2.379 204 A HA 0.138 4.458 4.320 -0.000 0.000 0.236 204 A C 1.080 178.620 177.584 -0.074 0.000 1.272 204 A CA -0.216 51.783 52.037 -0.063 0.000 0.886 204 A CB 0.060 19.051 19.000 -0.014 0.000 0.962 204 A HN 0.472 nan 8.150 nan 0.000 0.504 205 R N 0.097 120.513 120.500 -0.140 0.000 2.726 205 R HA 0.302 4.642 4.340 -0.000 0.000 0.272 205 R C 0.029 176.304 176.300 -0.042 0.000 1.097 205 R CA -0.484 55.535 56.100 -0.135 0.000 1.198 205 R CB 0.409 30.470 30.300 -0.398 0.000 1.114 205 R HN 0.365 nan 8.270 nan 0.000 0.550 206 R N 0.956 121.483 120.500 0.044 0.000 2.698 206 R HA -0.087 4.253 4.340 -0.000 0.000 0.266 206 R C 1.588 177.918 176.300 0.050 0.000 1.026 206 R CA 0.203 56.341 56.100 0.062 0.000 1.102 206 R CB 0.320 30.690 30.300 0.118 0.000 0.978 206 R HN 0.582 nan 8.270 nan 0.000 0.436 207 M N 1.262 120.880 119.600 0.030 0.000 2.088 207 M HA -0.335 4.144 4.480 -0.000 0.000 0.256 207 M C 2.143 178.500 176.300 0.094 0.000 1.071 207 M CA 1.864 57.184 55.300 0.034 0.000 1.097 207 M CB -0.313 32.295 32.600 0.014 0.000 1.315 207 M HN 0.537 nan 8.290 nan 0.000 0.406 208 Q N 0.431 120.284 119.800 0.087 0.000 2.096 208 Q HA -0.181 4.158 4.340 -0.000 0.000 0.204 208 Q C 1.655 177.721 176.000 0.109 0.000 0.982 208 Q CA 1.610 57.469 55.803 0.094 0.000 0.850 208 Q CB -0.553 28.237 28.738 0.087 0.000 0.901 208 Q HN 0.547 nan 8.270 nan 0.000 0.422 209 D N -0.637 119.844 120.400 0.136 0.000 2.117 209 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 209 D C 1.754 178.042 176.300 -0.019 0.000 0.987 209 D CA 0.911 54.997 54.000 0.144 0.000 0.829 209 D CB -0.490 40.459 40.800 0.250 0.000 0.961 209 D HN 0.316 nan 8.370 nan 0.000 0.460 210 Y N 1.625 121.832 120.300 -0.154 0.000 2.145 210 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 210 Y C 2.255 178.079 175.900 -0.127 0.000 1.145 210 Y CA 1.634 59.606 58.100 -0.213 0.000 1.148 210 Y CB -0.013 38.342 38.460 -0.175 0.000 0.981 210 Y HN -0.123 nan 8.280 nan 0.000 0.507 211 Q N 0.167 119.995 119.800 0.047 0.000 2.167 211 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 211 Q C 1.723 177.689 176.000 -0.056 0.000 0.970 211 Q CA 1.520 57.322 55.803 -0.001 0.000 0.855 211 Q CB -0.349 28.439 28.738 0.084 0.000 0.911 211 Q HN 0.601 nan 8.270 nan 0.000 0.438 212 D N 0.460 120.850 120.400 -0.018 0.000 2.117 212 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 212 D C 0.496 176.789 176.300 -0.011 0.000 0.987 212 D CA 0.921 54.930 54.000 0.016 0.000 0.829 212 D CB 0.177 41.028 40.800 0.085 0.000 0.961 212 D HN 0.021 nan 8.370 nan 0.000 0.460 213 S N -1.284 114.363 115.700 -0.088 0.000 2.586 213 S HA 0.404 4.874 4.470 -0.000 0.000 0.296 213 S C -1.164 173.263 174.600 -0.288 0.000 1.120 213 S CA -0.857 57.311 58.200 -0.052 0.000 0.927 213 S CB -0.023 63.278 63.200 0.168 0.000 1.114 213 S HN 0.357 nan 8.310 nan 0.000 0.453 214 C N 3.425 122.541 119.300 -0.306 0.000 3.291 214 C HA 0.744 5.203 4.460 -0.000 0.000 0.316 214 C C -0.273 174.655 174.990 -0.104 0.000 1.391 214 C CA -1.223 57.499 59.018 -0.492 0.000 1.394 214 C CB -0.137 27.057 27.740 -0.911 0.000 1.744 214 C HN 0.912 nan 8.230 nan 0.000 0.461 215 I N 2.150 122.677 120.570 -0.071 0.000 2.648 215 I HA 0.113 4.282 4.170 -0.000 0.000 0.284 215 I C 0.474 176.589 176.117 -0.004 0.000 1.153 215 I CA 0.120 61.422 61.300 0.004 0.000 1.426 215 I CB 0.414 38.245 38.000 -0.283 0.000 1.381 215 I HN 0.550 nan 8.210 nan 0.000 0.571 216 L N 7.385 128.658 121.223 0.084 0.000 2.578 216 L HA -0.074 4.266 4.340 -0.000 0.000 0.279 216 L C 1.079 177.963 176.870 0.024 0.000 1.227 216 L CA 0.436 55.266 54.840 -0.017 0.000 0.900 216 L CB -0.280 41.808 42.059 0.048 0.000 1.144 216 L HN 0.762 nan 8.230 nan 0.000 0.496 217 H N -0.595 118.505 119.070 0.049 0.000 3.395 217 H HA -0.160 4.396 4.556 -0.000 0.000 0.222 217 H C 0.859 176.217 175.328 0.050 0.000 1.099 217 H CA 0.767 56.844 56.048 0.048 0.000 1.182 217 H CB -1.435 28.353 29.762 0.043 0.000 1.188 217 H HN 0.730 nan 8.280 nan 0.000 0.317 218 S N 0.591 116.365 115.700 0.123 0.000 2.593 218 S HA 0.407 4.877 4.470 -0.000 0.000 0.269 218 S C 0.429 175.143 174.600 0.190 0.000 1.334 218 S CA -0.823 57.447 58.200 0.117 0.000 1.015 218 S CB 2.340 65.573 63.200 0.055 0.000 0.912 218 S HN 0.299 nan 8.310 nan 0.000 0.541 219 L N 2.105 123.397 121.223 0.115 0.000 2.282 219 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 219 L C 0.187 176.988 176.870 -0.116 0.000 1.033 219 L CA -0.046 54.819 54.840 0.043 0.000 0.807 219 L CB 1.549 43.652 42.059 0.072 0.000 1.209 219 L HN 0.847 nan 8.230 nan 0.000 0.423 220 S N 4.151 119.558 115.700 -0.487 0.000 2.465 220 S HA 0.385 4.855 4.470 -0.000 0.000 0.280 220 S C -0.354 174.041 174.600 -0.341 0.000 1.232 220 S CA -0.554 57.185 58.200 -0.768 0.000 1.066 220 S CB -0.052 62.291 63.200 -1.428 0.000 0.929 220 S HN 0.495 nan 8.310 nan 0.000 0.494 221 V N 9.151 128.940 119.914 -0.209 0.000 2.235 221 V HA 0.355 4.475 4.120 -0.000 0.000 0.266 221 V C -2.010 174.009 176.094 -0.126 0.000 1.055 221 V CA -1.712 60.506 62.300 -0.136 0.000 0.844 221 V CB 0.522 32.342 31.823 -0.006 0.000 1.097 221 V HN 0.711 nan 8.190 nan 0.000 0.453 222 P HA 0.112 nan 4.420 nan 0.000 0.272 222 P C 0.858 178.127 177.300 -0.052 0.000 1.230 222 P CA -0.015 63.020 63.100 -0.108 0.000 0.788 222 P CB 1.631 33.267 31.700 -0.108 0.000 0.949 223 E N 0.818 121.005 120.200 -0.023 0.000 2.118 223 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 223 E C 1.262 177.867 176.600 0.008 0.000 0.992 223 E CA 1.465 57.869 56.400 0.007 0.000 0.804 223 E CB 0.037 29.758 29.700 0.035 0.000 0.741 223 E HN 0.442 nan 8.360 nan 0.000 0.458 224 E N -0.078 120.124 120.200 0.004 0.000 2.204 224 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 224 E C 1.630 178.234 176.600 0.007 0.000 0.989 224 E CA 1.058 57.464 56.400 0.009 0.000 0.824 224 E CB -0.069 29.637 29.700 0.010 0.000 0.756 224 E HN 0.313 nan 8.360 nan 0.000 0.477 225 A N 0.591 123.406 122.820 -0.009 0.000 2.169 225 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 225 A C 0.968 178.575 177.584 0.039 0.000 1.153 225 A CA 0.157 52.193 52.037 -0.002 0.000 0.756 225 A CB -0.509 18.455 19.000 -0.060 0.000 0.813 225 A HN 0.321 nan 8.150 nan 0.000 0.471 226 I N -2.063 118.512 120.570 0.009 0.000 2.603 226 I HA 0.757 4.927 4.170 -0.000 0.000 0.300 226 I C -0.436 175.659 176.117 -0.037 0.000 1.017 226 I CA -0.591 60.708 61.300 -0.001 0.000 1.098 226 I CB 2.437 40.452 38.000 0.026 0.000 1.279 226 I HN 0.042 nan 8.210 nan 0.000 0.437 227 S N 2.923 118.573 115.700 -0.082 0.000 2.570 227 S HA 0.710 5.179 4.470 -0.000 0.000 0.270 227 S C -3.153 171.397 174.600 -0.083 0.000 1.149 227 S CA -1.417 56.723 58.200 -0.101 0.000 0.837 227 S CB 1.106 64.195 63.200 -0.185 0.000 1.124 227 S HN 0.568 nan 8.310 nan 0.000 0.465 228 P HA 0.312 nan 4.420 nan 0.000 0.260 228 P C 0.991 178.244 177.300 -0.077 0.000 1.185 228 P CA 1.705 64.798 63.100 -0.012 0.000 0.763 228 P CB -0.083 31.611 31.700 -0.010 0.000 0.776 229 G N 1.744 110.536 108.800 -0.013 0.000 2.141 229 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 229 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 229 G C 0.140 174.851 174.900 -0.315 0.000 0.984 229 G CA -0.058 44.901 45.100 -0.235 0.000 0.660 229 G HN 0.647 nan 8.290 nan 0.000 0.525 230 V N 0.240 120.068 119.914 -0.143 0.000 2.740 230 V HA 0.676 4.795 4.120 -0.000 0.000 0.303 230 V C 0.879 177.015 176.094 0.069 0.000 1.054 230 V CA 0.324 62.537 62.300 -0.145 0.000 1.106 230 V CB 0.847 32.627 31.823 -0.072 0.000 0.957 230 V HN 1.155 nan 8.190 nan 0.000 0.486 231 T N 1.312 115.921 114.554 0.092 0.000 2.934 231 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 231 T C 1.195 176.106 174.700 0.351 0.000 1.005 231 T CA -0.176 62.069 62.100 0.242 0.000 1.041 231 T CB 1.661 70.635 68.868 0.177 0.000 1.042 231 T HN 1.303 nan 8.240 nan 0.000 0.505 232 A N 1.772 124.842 122.820 0.416 0.000 1.940 232 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 232 A C 2.528 180.412 177.584 0.500 0.000 1.176 232 A CA 2.147 54.544 52.037 0.600 0.000 0.631 232 A CB -1.418 17.906 19.000 0.540 0.000 0.814 232 A HN 1.146 nan 8.150 nan 0.000 0.446 233 S N -2.642 113.271 115.700 0.355 0.000 2.436 233 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 233 S C 1.673 176.396 174.600 0.204 0.000 1.014 233 S CA 0.950 59.303 58.200 0.255 0.000 0.950 233 S CB -0.677 62.639 63.200 0.194 0.000 0.784 233 S HN 0.715 nan 8.310 nan 0.000 0.504 234 W N 2.149 123.498 121.300 0.081 0.000 2.379 234 W HA 0.110 4.770 4.660 -0.000 0.000 0.307 234 W C 1.882 178.446 176.519 0.074 0.000 1.200 234 W CA 1.082 58.475 57.345 0.080 0.000 1.297 234 W CB -0.342 29.138 29.460 0.033 0.000 1.140 234 W HN 0.199 nan 8.180 nan 0.000 0.507 235 I N 0.176 120.890 120.570 0.240 0.000 2.163 235 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 235 I C 2.483 178.380 176.117 -0.367 0.000 1.085 235 I CA 2.076 63.309 61.300 -0.111 0.000 1.347 235 I CB -0.756 37.023 38.000 -0.368 0.000 1.044 235 I HN 0.074 nan 8.210 nan 0.000 0.408 236 E N 1.157 121.108 120.200 -0.415 0.000 2.070 236 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 236 E C 2.241 178.708 176.600 -0.222 0.000 1.004 236 E CA 1.543 57.718 56.400 -0.376 0.000 0.805 236 E CB -0.119 29.567 29.700 -0.024 0.000 0.744 236 E HN 0.498 nan 8.360 nan 0.000 0.451 237 A N 0.126 122.831 122.820 -0.193 0.000 2.032 237 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 237 A C 1.346 178.651 177.584 -0.465 0.000 1.165 237 A CA 1.850 53.700 52.037 -0.312 0.000 0.645 237 A CB -0.728 18.034 19.000 -0.398 0.000 0.807 237 A HN 0.392 nan 8.150 nan 0.000 0.453 238 H N -1.451 117.393 119.070 -0.376 0.000 2.529 238 H HA 0.438 4.994 4.556 -0.000 0.000 0.277 238 H C -0.107 175.070 175.328 -0.251 0.000 1.004 238 H CA -0.154 55.693 56.048 -0.335 0.000 1.167 238 H CB 0.011 29.539 29.762 -0.390 0.000 1.445 238 H HN 0.318 nan 8.280 nan 0.000 0.554 239 L N 2.595 123.714 121.223 -0.173 0.000 2.334 239 L HA 0.321 4.660 4.340 -0.000 0.000 0.277 239 L C -1.822 174.979 176.870 -0.116 0.000 1.075 239 L CA -2.258 52.487 54.840 -0.158 0.000 0.804 239 L CB 1.063 43.002 42.059 -0.200 0.000 1.174 239 L HN 0.050 nan 8.230 nan 0.000 0.438 240 P HA 0.030 nan 4.420 nan 0.000 0.270 240 P C -0.266 177.007 177.300 -0.045 0.000 1.223 240 P CA -0.321 62.741 63.100 -0.063 0.000 0.785 240 P CB 0.918 32.589 31.700 -0.050 0.000 0.923 241 D N 0.532 120.913 120.400 -0.032 0.000 2.126 241 D HA -0.192 4.447 4.640 -0.000 0.000 0.190 241 D C 1.337 177.639 176.300 0.003 0.000 1.001 241 D CA 1.663 55.654 54.000 -0.015 0.000 0.841 241 D CB -0.467 40.326 40.800 -0.012 0.000 0.949 241 D HN 0.404 nan 8.370 nan 0.000 0.446 242 D N -0.606 119.799 120.400 0.007 0.000 2.178 242 D HA -0.048 4.591 4.640 -0.000 0.000 0.201 242 D C 2.111 178.431 176.300 0.033 0.000 0.980 242 D CA 0.668 54.682 54.000 0.023 0.000 0.842 242 D CB -0.215 40.602 40.800 0.027 0.000 0.948 242 D HN 0.069 nan 8.370 nan 0.000 0.472 243 S N 0.107 115.816 115.700 0.016 0.000 2.387 243 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 243 S C 1.789 176.434 174.600 0.075 0.000 1.026 243 S CA 0.535 58.750 58.200 0.025 0.000 0.972 243 S CB 0.143 63.320 63.200 -0.039 0.000 0.814 243 S HN 0.228 nan 8.310 nan 0.000 0.477 244 K N 0.996 121.424 120.400 0.046 0.000 2.044 244 K HA -0.214 4.105 4.320 -0.000 0.000 0.210 244 K C 1.898 178.579 176.600 0.136 0.000 1.049 244 K CA 1.812 58.152 56.287 0.088 0.000 0.927 244 K CB -0.417 32.100 32.500 0.029 0.000 0.713 244 K HN 0.318 nan 8.250 nan 0.000 0.443 245 D N -0.326 120.125 120.400 0.084 0.000 2.126 245 D HA -0.168 4.471 4.640 -0.000 0.000 0.190 245 D C 1.570 177.922 176.300 0.086 0.000 1.001 245 D CA 2.195 56.238 54.000 0.072 0.000 0.841 245 D CB 0.097 40.926 40.800 0.048 0.000 0.949 245 D HN 0.129 nan 8.370 nan 0.000 0.446 246 T N -0.521 114.094 114.554 0.102 0.000 2.737 246 T HA -0.168 4.181 4.350 -0.000 0.000 0.265 246 T C 1.573 176.350 174.700 0.127 0.000 1.038 246 T CA 0.984 63.142 62.100 0.098 0.000 1.144 246 T CB -0.613 68.315 68.868 0.101 0.000 0.866 246 T HN 0.388 nan 8.240 nan 0.000 0.434 247 W N 2.406 123.705 121.300 -0.001 0.000 2.338 247 W HA -0.147 4.513 4.660 -0.000 0.000 0.304 247 W C 1.710 178.236 176.519 0.011 0.000 1.212 247 W CA 1.298 58.647 57.345 0.006 0.000 1.264 247 W CB -0.202 29.262 29.460 0.007 0.000 1.142 247 W HN 0.256 nan 8.180 nan 0.000 0.512 248 K N 0.131 120.623 120.400 0.153 0.000 2.362 248 K HA -0.127 4.193 4.320 -0.000 0.000 0.200 248 K C 1.670 178.251 176.600 -0.033 0.000 1.046 248 K CA 1.047 57.366 56.287 0.053 0.000 0.952 248 K CB -0.148 32.410 32.500 0.096 0.000 0.753 248 K HN 0.027 nan 8.250 nan 0.000 0.466 249 K N 0.715 121.093 120.400 -0.036 0.000 2.410 249 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 249 K C 1.372 177.914 176.600 -0.097 0.000 1.023 249 K CA -0.108 56.148 56.287 -0.051 0.000 1.149 249 K CB 0.434 32.922 32.500 -0.020 0.000 0.859 249 K HN 0.166 nan 8.250 nan 0.000 0.514 250 R N -0.091 120.302 120.500 -0.178 0.000 2.193 250 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 250 R C 1.605 177.803 176.300 -0.170 0.000 1.110 250 R CA 1.582 57.547 56.100 -0.225 0.000 0.988 250 R CB -0.384 29.651 30.300 -0.442 0.000 0.871 250 R HN 0.075 nan 8.270 nan 0.000 0.458 251 G N 0.503 109.218 108.800 -0.140 0.000 2.813 251 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.209 251 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.209 251 G C 0.693 175.545 174.900 -0.081 0.000 1.150 251 G CA -0.148 44.892 45.100 -0.100 0.000 0.785 251 G HN 0.301 nan 8.290 nan 0.000 0.535 252 N N 0.203 118.857 118.700 -0.076 0.000 2.415 252 N HA 0.022 4.762 4.740 -0.000 0.000 0.176 252 N C 1.184 176.652 175.510 -0.069 0.000 1.042 252 N CA 0.530 53.543 53.050 -0.063 0.000 0.902 252 N CB 0.191 38.648 38.487 -0.049 0.000 0.986 252 N HN 0.334 nan 8.380 nan 0.000 0.447 253 V N -1.150 118.717 119.914 -0.078 0.000 2.863 253 V HA 0.298 4.418 4.120 -0.000 0.000 0.307 253 V C 1.388 177.410 176.094 -0.120 0.000 1.061 253 V CA -0.713 61.540 62.300 -0.077 0.000 1.024 253 V CB 1.905 33.695 31.823 -0.056 0.000 1.049 253 V HN -0.012 nan 8.190 nan 0.000 0.471 254 E N 1.352 121.466 120.200 -0.143 0.000 2.028 254 E HA 0.003 4.352 4.350 -0.000 0.000 0.190 254 E C -0.430 175.865 176.600 -0.508 0.000 0.984 254 E CA 1.082 57.284 56.400 -0.330 0.000 0.800 254 E CB 0.105 29.622 29.700 -0.305 0.000 0.758 254 E HN 0.791 nan 8.360 nan 0.000 0.448 255 Y N -0.842 119.415 120.300 -0.071 0.000 2.446 255 Y HA 0.424 4.974 4.550 -0.000 0.000 0.345 255 Y C -0.700 175.146 175.900 -0.090 0.000 0.984 255 Y CA -1.046 57.003 58.100 -0.084 0.000 1.058 255 Y CB 2.037 40.451 38.460 -0.077 0.000 1.220 255 Y HN -0.289 nan 8.280 nan 0.000 0.455 256 V N 4.201 124.145 119.914 0.049 0.000 2.409 256 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 256 V C -0.633 175.455 176.094 -0.010 0.000 1.020 256 V CA -0.848 61.446 62.300 -0.011 0.000 0.848 256 V CB 1.512 33.293 31.823 -0.069 0.000 0.990 256 V HN 0.543 nan 8.190 nan 0.000 0.430 257 V N 6.642 126.545 119.914 -0.019 0.000 2.435 257 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 257 V C -0.199 175.873 176.094 -0.037 0.000 1.030 257 V CA -0.513 61.765 62.300 -0.038 0.000 0.881 257 V CB 1.769 33.555 31.823 -0.062 0.000 0.983 257 V HN 0.630 nan 8.190 nan 0.000 0.445 258 L N 6.282 127.487 121.223 -0.031 0.000 2.329 258 L HA 0.774 5.114 4.340 -0.000 0.000 0.279 258 L C -0.666 176.190 176.870 -0.024 0.000 1.014 258 L CA -0.673 54.157 54.840 -0.018 0.000 0.814 258 L CB 1.637 43.695 42.059 -0.002 0.000 1.257 258 L HN 0.607 nan 8.230 nan 0.000 0.424 259 L N 0.393 121.594 121.223 -0.036 0.000 2.424 259 L HA 0.875 5.215 4.340 -0.000 0.000 0.258 259 L C -1.227 175.607 176.870 -0.061 0.000 0.995 259 L CA -0.409 54.407 54.840 -0.040 0.000 0.821 259 L CB 2.159 44.178 42.059 -0.067 0.000 1.383 259 L HN 0.596 nan 8.230 nan 0.000 0.410 260 D N 0.152 120.524 120.400 -0.048 0.000 2.904 260 D HA 0.265 4.904 4.640 -0.000 0.000 0.290 260 D C 0.345 176.565 176.300 -0.133 0.000 1.180 260 D CA -0.400 53.543 54.000 -0.095 0.000 1.065 260 D CB -0.010 40.791 40.800 0.001 0.000 1.386 260 D HN 0.675 nan 8.370 nan 0.000 0.599 261 W N -1.095 120.069 121.300 -0.226 0.000 2.354 261 W HA 0.012 4.672 4.660 -0.000 0.000 0.315 261 W C 1.443 177.594 176.519 -0.612 0.000 1.206 261 W CA 0.782 57.768 57.345 -0.597 0.000 1.290 261 W CB -0.139 28.606 29.460 -1.192 0.000 1.152 261 W HN 0.245 nan 8.180 nan 0.000 0.489 262 F N -2.340 117.824 119.950 0.357 0.000 2.834 262 F HA 0.260 4.787 4.527 -0.000 0.000 0.332 262 F C 1.058 176.954 175.800 0.159 0.000 1.056 262 F CA -0.507 57.635 58.000 0.236 0.000 1.178 262 F CB -0.839 38.272 39.000 0.185 0.000 1.037 262 F HN -0.470 nan 8.300 nan 0.000 0.580 263 S N 0.331 116.193 115.700 0.270 0.000 2.589 263 S HA 0.482 4.952 4.470 -0.000 0.000 0.265 263 S C 0.400 175.085 174.600 0.143 0.000 1.342 263 S CA -0.234 58.078 58.200 0.187 0.000 1.005 263 S CB 1.154 64.439 63.200 0.142 0.000 0.909 263 S HN 0.109 nan 8.310 nan 0.000 0.555 264 S N -0.128 115.638 115.700 0.111 0.000 2.810 264 S HA 0.630 5.100 4.470 -0.000 0.000 0.315 264 S C 1.276 175.914 174.600 0.062 0.000 1.138 264 S CA -0.246 58.004 58.200 0.084 0.000 0.889 264 S CB 1.190 64.438 63.200 0.080 0.000 1.236 264 S HN 0.756 nan 8.310 nan 0.000 0.548 265 A N 1.214 124.061 122.820 0.046 0.000 1.978 265 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 265 A C 1.798 179.402 177.584 0.033 0.000 1.170 265 A CA 2.074 54.130 52.037 0.031 0.000 0.636 265 A CB -0.825 18.186 19.000 0.019 0.000 0.810 265 A HN 0.803 nan 8.150 nan 0.000 0.448 266 K N -0.806 119.617 120.400 0.038 0.000 2.442 266 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 266 K C -0.199 176.426 176.600 0.042 0.000 1.042 266 K CA 1.361 57.670 56.287 0.036 0.000 0.958 266 K CB -0.076 32.445 32.500 0.035 0.000 0.766 266 K HN 0.266 nan 8.250 nan 0.000 0.474 267 D N 0.924 121.355 120.400 0.052 0.000 2.358 267 D HA 0.059 4.698 4.640 -0.000 0.000 0.224 267 D C -0.322 176.012 176.300 0.057 0.000 1.123 267 D CA 0.057 54.093 54.000 0.060 0.000 0.833 267 D CB 0.365 41.214 40.800 0.082 0.000 0.946 267 D HN 0.128 nan 8.370 nan 0.000 0.505 268 L N 1.629 122.879 121.223 0.046 0.000 2.719 268 L HA 0.155 4.495 4.340 -0.000 0.000 0.236 268 L C 0.255 177.147 176.870 0.038 0.000 1.285 268 L CA 0.004 54.869 54.840 0.042 0.000 1.222 268 L CB 0.000 42.078 42.059 0.032 0.000 1.493 268 L HN -0.288 nan 8.230 nan 0.000 0.415 269 Q N 0.391 120.216 119.800 0.042 0.000 2.306 269 Q HA 0.317 4.657 4.340 -0.000 0.000 0.241 269 Q C 0.078 176.105 176.000 0.046 0.000 0.948 269 Q CA -0.386 55.441 55.803 0.040 0.000 0.886 269 Q CB 1.018 29.780 28.738 0.040 0.000 1.227 269 Q HN 0.134 nan 8.270 nan 0.000 0.457 270 I N 1.821 122.419 120.570 0.047 0.000 2.826 270 I HA -0.034 4.136 4.170 -0.000 0.000 0.295 270 I C 1.443 177.593 176.117 0.055 0.000 1.213 270 I CA 1.756 63.091 61.300 0.059 0.000 1.436 270 I CB -0.617 37.421 38.000 0.063 0.000 1.348 270 I HN 0.947 nan 8.210 nan 0.000 0.570 271 G N 4.453 113.290 108.800 0.061 0.000 2.254 271 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.225 271 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.225 271 G C 0.616 175.545 174.900 0.049 0.000 1.003 271 G CA 0.231 45.360 45.100 0.049 0.000 0.622 271 G HN 0.674 nan 8.290 nan 0.000 0.507 272 T N 0.888 115.476 114.554 0.056 0.000 2.899 272 T HA 0.494 4.844 4.350 -0.000 0.000 0.295 272 T C 2.003 176.740 174.700 0.062 0.000 1.033 272 T CA 1.021 63.157 62.100 0.060 0.000 1.084 272 T CB 0.814 69.721 68.868 0.064 0.000 0.979 272 T HN 0.198 nan 8.240 nan 0.000 0.532 273 T N 4.152 118.744 114.554 0.063 0.000 2.635 273 T HA -0.094 4.255 4.350 -0.000 0.000 0.267 273 T C 2.006 176.742 174.700 0.061 0.000 1.040 273 T CA 1.420 63.555 62.100 0.058 0.000 1.156 273 T CB -0.272 68.630 68.868 0.057 0.000 0.863 273 T HN 0.474 nan 8.240 nan 0.000 0.430 274 L N 0.293 121.552 121.223 0.060 0.000 2.156 274 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 274 L C 2.811 179.714 176.870 0.055 0.000 1.095 274 L CA 0.824 55.697 54.840 0.055 0.000 0.770 274 L CB -0.339 41.750 42.059 0.049 0.000 0.914 274 L HN 0.096 nan 8.230 nan 0.000 0.439 275 R N 0.357 120.890 120.500 0.056 0.000 2.066 275 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 275 R C 2.341 178.681 176.300 0.067 0.000 1.131 275 R CA 1.956 58.086 56.100 0.049 0.000 0.955 275 R CB -0.673 29.657 30.300 0.050 0.000 0.851 275 R HN 0.149 nan 8.270 nan 0.000 0.432 276 S N 0.748 116.507 115.700 0.097 0.000 2.368 276 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 276 S C 1.653 176.351 174.600 0.164 0.000 1.030 276 S CA 1.218 59.508 58.200 0.150 0.000 0.999 276 S CB -0.444 62.827 63.200 0.118 0.000 0.844 276 S HN 0.279 nan 8.310 nan 0.000 0.459 277 L N 2.053 123.353 121.223 0.129 0.000 2.027 277 L HA 0.028 4.367 4.340 -0.000 0.000 0.206 277 L C 2.191 179.148 176.870 0.145 0.000 1.074 277 L CA 1.852 56.787 54.840 0.158 0.000 0.745 277 L CB -0.626 41.513 42.059 0.133 0.000 0.898 277 L HN 0.129 nan 8.230 nan 0.000 0.433 278 K N -0.784 119.666 120.400 0.083 0.000 2.063 278 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 278 K C 1.713 178.328 176.600 0.025 0.000 1.048 278 K CA 1.780 58.097 56.287 0.050 0.000 0.928 278 K CB -0.131 32.380 32.500 0.017 0.000 0.713 278 K HN 0.369 nan 8.250 nan 0.000 0.442 279 D N 0.293 120.662 120.400 -0.053 0.000 2.144 279 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 279 D C 1.714 177.847 176.300 -0.277 0.000 0.984 279 D CA 1.305 55.101 54.000 -0.339 0.000 0.834 279 D CB -0.204 40.315 40.800 -0.468 0.000 0.955 279 D HN 0.338 nan 8.370 nan 0.000 0.465 280 A N 0.221 123.127 122.820 0.143 0.000 1.933 280 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 280 A C 2.270 179.999 177.584 0.241 0.000 1.175 280 A CA 0.981 53.230 52.037 0.354 0.000 0.628 280 A CB -0.574 18.672 19.000 0.410 0.000 0.814 280 A HN 0.240 nan 8.150 nan 0.000 0.444 281 L N -3.901 117.420 121.223 0.164 0.000 2.307 281 L HA 0.218 4.558 4.340 -0.000 0.000 0.211 281 L C 1.149 178.117 176.870 0.163 0.000 1.099 281 L CA 0.597 55.502 54.840 0.108 0.000 0.816 281 L CB 0.207 42.299 42.059 0.054 0.000 0.952 281 L HN 0.381 nan 8.230 nan 0.000 0.455 282 F N -0.499 119.397 119.950 -0.091 0.000 2.608 282 F HA 0.227 4.754 4.527 -0.000 0.000 0.383 282 F C 0.782 176.472 175.800 -0.183 0.000 1.371 282 F CA -0.261 57.671 58.000 -0.114 0.000 1.123 282 F CB 0.135 39.077 39.000 -0.096 0.000 1.207 282 F HN -0.254 nan 8.300 nan 0.000 0.512 283 K N -1.022 119.214 120.400 -0.274 0.000 3.164 283 K HA 0.137 4.457 4.320 -0.000 0.000 0.214 283 K C -0.284 176.139 176.600 -0.294 0.000 1.957 283 K CA -0.067 55.953 56.287 -0.445 0.000 1.446 283 K CB 0.230 32.276 32.500 -0.756 0.000 2.272 283 K HN 0.131 nan 8.250 nan 0.000 0.592 284 W N 3.346 124.647 121.300 0.002 0.000 2.129 284 W HA 0.241 4.901 4.660 -0.000 0.000 0.349 284 W C 0.462 176.982 176.519 0.001 0.000 1.279 284 W CA -0.800 56.548 57.345 0.006 0.000 1.306 284 W CB 0.336 29.813 29.460 0.029 0.000 1.140 284 W HN 0.021 nan 8.180 nan 0.000 0.613 285 E N 1.377 121.744 120.200 0.278 0.000 2.415 285 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 285 E C -0.607 176.080 176.600 0.145 0.000 0.995 285 E CA 0.554 57.042 56.400 0.147 0.000 0.915 285 E CB 1.177 30.943 29.700 0.109 0.000 0.951 285 E HN 0.360 nan 8.360 nan 0.000 0.449 286 S N 3.017 118.776 115.700 0.097 0.000 2.579 286 S HA 0.229 4.699 4.470 -0.000 0.000 0.272 286 S C 0.470 175.106 174.600 0.059 0.000 1.141 286 S CA -0.731 57.527 58.200 0.097 0.000 0.843 286 S CB 1.615 64.874 63.200 0.097 0.000 1.122 286 S HN 0.579 nan 8.310 nan 0.000 0.468 287 K N 0.665 121.103 120.400 0.063 0.000 2.228 287 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 287 K C -0.249 176.362 176.600 0.018 0.000 1.051 287 K CA 0.874 57.185 56.287 0.041 0.000 0.960 287 K CB 0.029 32.559 32.500 0.051 0.000 0.743 287 K HN 0.611 nan 8.250 nan 0.000 0.458 288 T N 1.470 116.029 114.554 0.009 0.000 2.841 288 T HA 0.297 4.647 4.350 -0.000 0.000 0.285 288 T C -0.868 173.812 174.700 -0.033 0.000 0.991 288 T CA -0.788 61.297 62.100 -0.025 0.000 0.966 288 T CB 1.829 70.662 68.868 -0.058 0.000 0.962 288 T HN 0.017 nan 8.240 nan 0.000 0.438 289 V N 2.285 122.180 119.914 -0.032 0.000 2.630 289 V HA 0.693 4.812 4.120 -0.000 0.000 0.305 289 V C -0.094 175.993 176.094 -0.011 0.000 1.046 289 V CA -1.188 61.099 62.300 -0.022 0.000 0.934 289 V CB 0.957 32.761 31.823 -0.033 0.000 1.003 289 V HN 0.758 nan 8.190 nan 0.000 0.451 290 L N 3.136 124.387 121.223 0.047 0.000 2.418 290 L HA 0.506 4.846 4.340 -0.000 0.000 0.265 290 L C 1.726 178.619 176.870 0.038 0.000 1.143 290 L CA -0.496 54.364 54.840 0.034 0.000 0.809 290 L CB 0.636 42.734 42.059 0.066 0.000 1.124 290 L HN 0.715 nan 8.230 nan 0.000 0.456 291 R N 0.647 121.122 120.500 -0.042 0.000 2.115 291 R HA -0.006 4.333 4.340 -0.000 0.000 0.226 291 R C -0.075 176.179 176.300 -0.077 0.000 1.100 291 R CA 1.047 57.103 56.100 -0.073 0.000 0.980 291 R CB 0.033 30.249 30.300 -0.139 0.000 0.875 291 R HN 0.674 nan 8.270 nan 0.000 0.445 292 N N -0.544 118.086 118.700 -0.116 0.000 2.455 292 N HA 0.063 4.802 4.740 -0.000 0.000 0.278 292 N C -1.565 173.740 175.510 -0.341 0.000 1.291 292 N CA -0.719 52.236 53.050 -0.157 0.000 0.780 292 N CB 1.926 40.275 38.487 -0.229 0.000 1.520 292 N HN -0.034 nan 8.380 nan 0.000 0.486 293 E N 1.166 121.030 120.200 -0.559 0.000 2.465 293 E HA 0.074 4.424 4.350 -0.000 0.000 0.260 293 E C -2.241 174.016 176.600 -0.572 0.000 0.980 293 E CA -1.195 54.534 56.400 -1.118 0.000 0.927 293 E CB 0.415 29.695 29.700 -0.701 0.000 0.934 293 E HN 0.199 nan 8.360 nan 0.000 0.459 294 P HA 0.002 nan 4.420 nan 0.000 0.266 294 P C -1.013 176.192 177.300 -0.159 0.000 1.195 294 P CA 0.457 63.413 63.100 -0.240 0.000 0.768 294 P CB 0.388 31.983 31.700 -0.176 0.000 0.838 295 L N 2.813 123.986 121.223 -0.082 0.000 2.296 295 L HA 0.391 4.730 4.340 -0.000 0.000 0.286 295 L C -0.144 176.703 176.870 -0.039 0.000 1.023 295 L CA -1.149 53.657 54.840 -0.057 0.000 0.812 295 L CB 1.592 43.622 42.059 -0.047 0.000 1.223 295 L HN 0.063 nan 8.230 nan 0.000 0.421 296 V N 4.050 123.950 119.914 -0.023 0.000 2.461 296 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 296 V C 0.221 176.323 176.094 0.013 0.000 1.047 296 V CA -0.517 61.782 62.300 -0.002 0.000 0.955 296 V CB 1.537 33.367 31.823 0.013 0.000 0.988 296 V HN 0.448 nan 8.190 nan 0.000 0.471 297 L N 4.813 126.047 121.223 0.019 0.000 2.433 297 L HA 0.270 4.610 4.340 -0.000 0.000 0.275 297 L C 0.495 177.416 176.870 0.085 0.000 1.128 297 L CA 0.318 55.187 54.840 0.049 0.000 0.875 297 L CB 0.341 42.422 42.059 0.038 0.000 1.171 297 L HN 0.775 nan 8.230 nan 0.000 0.463 298 E N 4.325 124.581 120.200 0.093 0.000 2.328 298 E HA 0.394 4.744 4.350 -0.000 0.000 0.265 298 E C 1.121 177.801 176.600 0.132 0.000 1.057 298 E CA 1.093 57.553 56.400 0.100 0.000 0.916 298 E CB 0.099 29.848 29.700 0.082 0.000 0.993 298 E HN 0.887 nan 8.360 nan 0.000 0.446 299 G N 2.902 111.787 108.800 0.142 0.000 2.195 299 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 299 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 299 G C 0.838 175.868 174.900 0.217 0.000 0.984 299 G CA 0.047 45.254 45.100 0.177 0.000 0.633 299 G HN 1.459 nan 8.290 nan 0.000 0.525 300 G N -0.807 108.104 108.800 0.184 0.000 2.575 300 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.267 300 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.267 300 G C 0.529 175.557 174.900 0.214 0.000 1.264 300 G CA 0.879 46.079 45.100 0.166 0.000 0.935 300 G HN 1.394 nan 8.290 nan 0.000 0.568 301 Y N 0.801 121.100 120.300 -0.003 0.000 2.263 301 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 301 Y C 2.998 179.013 175.900 0.191 0.000 1.130 301 Y CA 2.148 60.242 58.100 -0.010 0.000 1.179 301 Y CB -0.031 38.187 38.460 -0.402 0.000 0.998 301 Y HN 0.729 nan 8.280 nan 0.000 0.532 302 E N 0.377 120.770 120.200 0.322 0.000 2.086 302 E HA -0.339 4.011 4.350 -0.000 0.000 0.200 302 E C 1.992 178.704 176.600 0.186 0.000 1.012 302 E CA 1.592 58.218 56.400 0.377 0.000 0.812 302 E CB -0.420 29.634 29.700 0.590 0.000 0.743 302 E HN 0.558 nan 8.360 nan 0.000 0.453 303 N N 0.029 118.840 118.700 0.186 0.000 2.216 303 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 303 N C 1.887 177.431 175.510 0.056 0.000 1.017 303 N CA 0.852 53.970 53.050 0.113 0.000 0.861 303 N CB -0.408 38.166 38.487 0.144 0.000 0.986 303 N HN 0.406 nan 8.380 nan 0.000 0.428 304 W N 1.963 123.208 121.300 -0.092 0.000 2.338 304 W HA -0.160 4.499 4.660 -0.000 0.000 0.304 304 W C 1.801 178.197 176.519 -0.205 0.000 1.212 304 W CA 0.676 57.950 57.345 -0.119 0.000 1.264 304 W CB -0.359 29.015 29.460 -0.143 0.000 1.142 304 W HN 0.099 nan 8.180 nan 0.000 0.512 305 L N 0.330 121.418 121.223 -0.226 0.000 2.131 305 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 305 L C 2.582 179.332 176.870 -0.199 0.000 1.092 305 L CA 1.015 55.717 54.840 -0.231 0.000 0.759 305 L CB -0.796 41.161 42.059 -0.169 0.000 0.903 305 L HN -0.010 nan 8.230 nan 0.000 0.435 306 L N -1.506 119.606 121.223 -0.184 0.000 2.005 306 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 306 L C 2.623 179.286 176.870 -0.345 0.000 1.072 306 L CA 1.258 55.980 54.840 -0.196 0.000 0.744 306 L CB -0.621 41.357 42.059 -0.136 0.000 0.895 306 L HN 0.353 nan 8.230 nan 0.000 0.433 307 C N -1.683 117.305 119.300 -0.519 0.000 2.518 307 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 307 C C 1.040 175.266 174.990 -1.274 0.000 1.279 307 C CA -0.002 58.457 59.018 -0.932 0.000 1.703 307 C CB -0.734 26.377 27.740 -1.048 0.000 2.072 307 C HN 0.409 nan 8.230 nan 0.000 0.487 308 Y N 0.549 120.406 120.300 -0.739 0.000 2.470 308 Y HA 0.278 4.828 4.550 -0.000 0.000 0.352 308 Y C -1.781 173.896 175.900 -0.372 0.000 0.967 308 Y CA -1.710 56.022 58.100 -0.612 0.000 1.121 308 Y CB -0.038 37.916 38.460 -0.844 0.000 1.149 308 Y HN 0.221 nan 8.280 nan 0.000 0.641 309 P HA -0.215 nan 4.420 nan 0.000 0.222 309 P C 1.234 178.568 177.300 0.057 0.000 1.147 309 P CA 1.315 64.399 63.100 -0.026 0.000 0.790 309 P CB 0.435 32.100 31.700 -0.057 0.000 0.780 310 Q N -0.284 119.536 119.800 0.033 0.000 2.224 310 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 310 Q C 0.711 176.658 176.000 -0.087 0.000 0.970 310 Q CA 1.427 57.199 55.803 -0.051 0.000 0.865 310 Q CB -1.317 27.341 28.738 -0.133 0.000 0.922 310 Q HN 0.341 nan 8.270 nan 0.000 0.445 311 Y N 2.631 123.050 120.300 0.198 0.000 2.775 311 Y HA 0.198 4.748 4.550 -0.000 0.000 0.349 311 Y C 0.919 177.048 175.900 0.381 0.000 1.094 311 Y CA 0.230 58.517 58.100 0.311 0.000 1.467 311 Y CB 0.102 38.838 38.460 0.460 0.000 1.272 311 Y HN 0.225 nan 8.280 nan 0.000 0.515 312 T N -4.792 109.963 114.554 0.335 0.000 2.762 312 T HA 0.234 4.584 4.350 -0.000 0.000 0.272 312 T C 0.802 175.569 174.700 0.112 0.000 0.982 312 T CA -0.539 61.724 62.100 0.271 0.000 1.013 312 T CB 1.249 70.310 68.868 0.321 0.000 1.309 312 T HN 0.064 nan 8.240 nan 0.000 0.572 313 T N -0.064 114.526 114.554 0.061 0.000 3.467 313 T HA 0.383 4.733 4.350 -0.000 0.000 0.232 313 T C 0.078 174.786 174.700 0.012 0.000 0.876 313 T CA -0.574 61.525 62.100 -0.001 0.000 0.939 313 T CB -1.552 67.280 68.868 -0.061 0.000 1.165 313 T HN 0.707 nan 8.240 nan 0.000 0.615 314 N N -0.912 117.804 118.700 0.026 0.000 4.104 314 N HA 0.499 5.239 4.740 -0.000 0.000 0.214 314 N C -1.978 173.539 175.510 0.013 0.000 1.270 314 N CA -0.590 52.473 53.050 0.021 0.000 0.894 314 N CB 1.560 40.070 38.487 0.038 0.000 1.495 314 N HN 0.435 nan 8.380 nan 0.000 0.506 315 A N 1.208 124.028 122.820 -0.000 0.000 2.557 315 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 315 A C -0.926 176.652 177.584 -0.009 0.000 1.139 315 A CA -0.174 51.863 52.037 -0.001 0.000 0.665 315 A CB 1.530 20.535 19.000 0.008 0.000 1.285 315 A HN 0.906 nan 8.150 nan 0.000 0.433 316 K N 0.000 120.396 120.400 -0.007 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 316 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543