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 2cb3_1_D DATA FIRST_RESID 174 DATA SEQUENCE LSAIIPRSSW LAQKPMDEPL PLQLPVKYVV ILHTATESSE KRAINVRLIR DATA SEQUENCE DMQSFHIESR GWNDIAYNFL VGCDGNIYEG RGWKTVGAHT LGYNRISLGI DATA SEQUENCE SFIGCFMKEL PTADALNMCR NLLARGVEDG HISTDYRLIC HCQCNSTESP DATA SEQUENCE GRRLYEEIQT WPHFYNIEEE E 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 174 L HA 0.000 nan 4.340 nan 0.000 0.249 174 L C 0.000 176.933 176.870 0.105 0.000 1.165 174 L CA 0.000 54.913 54.840 0.121 0.000 0.813 174 L CB 0.000 42.142 42.059 0.139 0.000 0.961 175 S N 0.691 116.429 115.700 0.063 0.000 2.515 175 S HA 0.031 4.501 4.470 0.000 0.000 0.231 175 S C 1.671 176.292 174.600 0.034 0.000 0.987 175 S CA 0.759 58.989 58.200 0.050 0.000 0.936 175 S CB 0.076 63.296 63.200 0.033 0.000 0.766 175 S HN 0.348 nan 8.310 nan 0.000 0.528 176 A N 1.105 123.940 122.820 0.025 0.000 2.167 176 A HA 0.393 4.713 4.320 0.000 0.000 0.214 176 A C 0.886 178.458 177.584 -0.020 0.000 1.151 176 A CA -0.071 51.964 52.037 -0.003 0.000 0.735 176 A CB -0.532 18.461 19.000 -0.011 0.000 0.802 176 A HN 0.601 nan 8.150 nan 0.000 0.467 177 I N 1.390 121.972 120.570 0.019 0.000 2.517 177 I HA 0.065 4.235 4.170 0.000 0.000 0.285 177 I C -0.262 175.869 176.117 0.023 0.000 1.106 177 I CA 0.064 61.379 61.300 0.024 0.000 1.402 177 I CB 0.747 38.820 38.000 0.122 0.000 1.399 177 I HN 0.151 nan 8.210 nan 0.000 0.535 178 I N 9.690 130.228 120.570 -0.054 0.000 2.421 178 I HA 0.116 4.286 4.170 0.000 0.000 0.291 178 I C -1.684 174.525 176.117 0.154 0.000 1.089 178 I CA -1.551 59.745 61.300 -0.007 0.000 1.354 178 I CB 0.171 38.061 38.000 -0.183 0.000 1.413 178 I HN 0.335 nan 8.210 nan 0.000 0.513 179 P HA 0.110 nan 4.420 nan 0.000 0.272 179 P C 0.200 177.514 177.300 0.022 0.000 1.230 179 P CA -0.276 62.880 63.100 0.095 0.000 0.788 179 P CB 0.801 32.524 31.700 0.038 0.000 0.949 180 R N 0.925 121.345 120.500 -0.134 0.000 2.117 180 R HA -0.154 4.186 4.340 0.000 0.000 0.243 180 R C 2.478 178.312 176.300 -0.776 0.000 1.143 180 R CA 2.413 58.098 56.100 -0.693 0.000 0.968 180 R CB -0.966 29.024 30.300 -0.516 0.000 0.863 180 R HN 0.648 nan 8.270 nan 0.000 0.444 181 S N -0.041 115.450 115.700 -0.349 0.000 2.400 181 S HA -0.108 4.362 4.470 0.000 0.000 0.232 181 S C 1.935 176.441 174.600 -0.156 0.000 1.025 181 S CA 1.529 59.588 58.200 -0.235 0.000 0.993 181 S CB -0.144 62.985 63.200 -0.118 0.000 0.808 181 S HN 0.129 nan 8.310 nan 0.000 0.478 182 S N 0.906 116.559 115.700 -0.077 0.000 2.481 182 S HA 0.055 4.525 4.470 0.000 0.000 0.231 182 S C 0.979 175.694 174.600 0.191 0.000 0.996 182 S CA 0.765 59.008 58.200 0.072 0.000 0.942 182 S CB -0.385 62.902 63.200 0.145 0.000 0.768 182 S HN 0.954 nan 8.310 nan 0.000 0.520 183 W N 0.492 121.842 121.300 0.085 0.000 2.926 183 W HA 0.497 5.157 4.660 0.000 0.000 0.419 183 W C -0.705 175.836 176.519 0.036 0.000 0.993 183 W CA -0.712 56.671 57.345 0.064 0.000 2.025 183 W CB -1.127 28.370 29.460 0.062 0.000 1.152 183 W HN -0.041 nan 8.180 nan 0.000 0.659 184 L N 1.066 122.267 121.223 -0.037 0.000 3.678 184 L HA -0.250 4.090 4.340 0.000 0.000 0.425 184 L C 1.048 177.814 176.870 -0.175 0.000 1.240 184 L CA 0.698 55.489 54.840 -0.082 0.000 0.876 184 L CB -2.125 39.953 42.059 0.031 0.000 1.766 184 L HN 0.238 nan 8.230 nan 0.000 0.917 185 A N 0.419 122.888 122.820 -0.584 0.000 2.520 185 A HA 0.267 4.587 4.320 0.000 0.000 0.235 185 A C 0.582 178.006 177.584 -0.266 0.000 1.065 185 A CA 0.444 52.079 52.037 -0.670 0.000 0.764 185 A CB 0.452 18.642 19.000 -1.349 0.000 1.002 185 A HN 0.520 nan 8.150 nan 0.000 0.502 186 Q N 0.771 120.505 119.800 -0.111 0.000 2.227 186 Q HA 0.344 4.684 4.340 0.000 0.000 0.245 186 Q C -0.180 175.790 176.000 -0.051 0.000 0.926 186 Q CA -0.612 55.165 55.803 -0.044 0.000 0.895 186 Q CB 0.740 29.491 28.738 0.022 0.000 1.230 186 Q HN 0.687 nan 8.270 nan 0.000 0.450 187 K N 3.550 123.926 120.400 -0.039 0.000 2.249 187 K HA 0.304 4.624 4.320 0.000 0.000 0.280 187 K C -2.311 174.288 176.600 -0.001 0.000 1.033 187 K CA -1.682 54.587 56.287 -0.030 0.000 0.946 187 K CB 0.613 33.096 32.500 -0.029 0.000 1.005 187 K HN 0.434 nan 8.250 nan 0.000 0.469 188 P HA -0.073 nan 4.420 nan 0.000 0.265 188 P C 0.434 177.744 177.300 0.018 0.000 1.187 188 P CA 0.406 63.520 63.100 0.024 0.000 0.766 188 P CB 0.474 32.187 31.700 0.021 0.000 0.820 189 M N -0.129 119.486 119.600 0.025 0.000 2.229 189 M HA -0.049 4.431 4.480 0.000 0.000 0.264 189 M C 0.088 176.396 176.300 0.013 0.000 1.063 189 M CA 1.552 56.863 55.300 0.018 0.000 1.114 189 M CB -0.235 32.378 32.600 0.021 0.000 1.387 189 M HN 0.338 nan 8.290 nan 0.000 0.420 190 D N 0.068 120.477 120.400 0.015 0.000 2.374 190 D HA 0.216 4.856 4.640 0.000 0.000 0.239 190 D C -0.356 175.948 176.300 0.006 0.000 0.991 190 D CA -0.460 53.545 54.000 0.009 0.000 0.960 190 D CB 1.023 41.829 40.800 0.010 0.000 1.284 190 D HN -0.083 nan 8.370 nan 0.000 0.512 191 E N 2.212 122.414 120.200 0.003 0.000 2.498 191 E HA 0.077 4.427 4.350 0.000 0.000 0.252 191 E C -1.799 174.800 176.600 -0.001 0.000 1.025 191 E CA -0.828 55.573 56.400 0.001 0.000 0.938 191 E CB 0.179 29.880 29.700 0.000 0.000 0.947 191 E HN 0.204 nan 8.360 nan 0.000 0.478 192 P HA -0.005 nan 4.420 nan 0.000 0.269 192 P C -0.345 176.952 177.300 -0.006 0.000 1.217 192 P CA -0.393 62.704 63.100 -0.004 0.000 0.783 192 P CB 0.634 32.333 31.700 -0.002 0.000 0.898 193 L N 3.738 124.953 121.223 -0.012 0.000 2.272 193 L HA 0.429 4.769 4.340 0.000 0.000 0.289 193 L C -2.300 174.569 176.870 -0.000 0.000 1.032 193 L CA -2.528 52.306 54.840 -0.011 0.000 0.810 193 L CB 0.999 43.043 42.059 -0.025 0.000 1.205 193 L HN 0.229 nan 8.230 nan 0.000 0.422 194 P HA 0.050 nan 4.420 nan 0.000 0.271 194 P C -0.874 176.445 177.300 0.031 0.000 1.220 194 P CA -0.414 62.700 63.100 0.025 0.000 0.768 194 P CB 1.121 32.838 31.700 0.027 0.000 0.848 195 L N 4.177 125.429 121.223 0.049 0.000 2.305 195 L HA 0.191 4.531 4.340 0.000 0.000 0.281 195 L C 0.413 177.330 176.870 0.077 0.000 1.085 195 L CA 0.029 54.908 54.840 0.064 0.000 0.813 195 L CB 0.531 42.643 42.059 0.088 0.000 1.157 195 L HN 0.301 nan 8.230 nan 0.000 0.436 196 Q N 4.900 124.741 119.800 0.069 0.000 2.293 196 Q HA 0.329 4.669 4.340 0.000 0.000 0.263 196 Q C -1.078 174.976 176.000 0.090 0.000 1.002 196 Q CA -0.615 55.229 55.803 0.069 0.000 0.910 196 Q CB 1.278 30.046 28.738 0.050 0.000 1.185 196 Q HN 0.405 nan 8.270 nan 0.000 0.401 197 L N 4.308 125.589 121.223 0.097 0.000 2.334 197 L HA 0.530 4.870 4.340 0.000 0.000 0.270 197 L C -1.734 175.180 176.870 0.073 0.000 1.018 197 L CA -2.128 52.779 54.840 0.112 0.000 0.811 197 L CB 0.097 42.253 42.059 0.161 0.000 1.271 197 L HN 0.551 nan 8.230 nan 0.000 0.443 198 P HA 0.202 nan 4.420 nan 0.000 0.278 198 P C -0.599 176.764 177.300 0.105 0.000 1.238 198 P CA -0.370 62.781 63.100 0.085 0.000 0.794 198 P CB 1.291 33.020 31.700 0.049 0.000 0.955 199 V N 3.538 123.534 119.914 0.137 0.000 2.614 199 V HA 0.016 4.136 4.120 0.000 0.000 0.291 199 V C 1.721 177.900 176.094 0.141 0.000 1.049 199 V CA 0.121 62.514 62.300 0.155 0.000 1.038 199 V CB 0.936 32.873 31.823 0.190 0.000 0.980 199 V HN 0.599 nan 8.190 nan 0.000 0.481 200 K N 3.915 124.409 120.400 0.156 0.000 2.262 200 K HA 0.087 4.407 4.320 0.000 0.000 0.200 200 K C -0.397 176.179 176.600 -0.040 0.000 1.049 200 K CA 0.887 57.203 56.287 0.050 0.000 0.979 200 K CB 0.111 32.623 32.500 0.019 0.000 0.773 200 K HN 0.636 nan 8.250 nan 0.000 0.474 201 Y N -1.137 119.263 120.300 0.167 0.000 2.536 201 Y HA 0.375 4.925 4.550 0.000 0.000 0.347 201 Y C -0.452 175.555 175.900 0.178 0.000 1.000 201 Y CA -1.057 57.164 58.100 0.202 0.000 1.051 201 Y CB 2.144 40.755 38.460 0.252 0.000 1.259 201 Y HN -0.460 nan 8.280 nan 0.000 0.468 202 V N 3.388 123.514 119.914 0.354 0.000 2.447 202 V HA 0.370 4.490 4.120 0.000 0.000 0.292 202 V C -0.924 175.294 176.094 0.207 0.000 1.021 202 V CA -0.879 61.545 62.300 0.207 0.000 0.850 202 V CB 1.515 33.394 31.823 0.092 0.000 1.005 202 V HN 0.537 nan 8.190 nan 0.000 0.426 203 V N 6.071 126.056 119.914 0.117 0.000 2.432 203 V HA 0.456 4.576 4.120 0.000 0.000 0.275 203 V C 0.024 176.124 176.094 0.009 0.000 1.043 203 V CA -0.504 61.828 62.300 0.053 0.000 0.925 203 V CB 1.604 33.428 31.823 0.001 0.000 0.985 203 V HN 0.546 nan 8.190 nan 0.000 0.466 204 I N 6.313 126.920 120.570 0.061 0.000 2.336 204 I HA 0.538 4.708 4.170 0.000 0.000 0.292 204 I C -0.190 175.970 176.117 0.070 0.000 0.991 204 I CA -0.151 61.196 61.300 0.078 0.000 1.227 204 I CB 1.314 39.383 38.000 0.116 0.000 1.366 204 I HN 0.445 nan 8.210 nan 0.000 0.466 205 L N 6.054 127.319 121.223 0.071 0.000 2.277 205 L HA 0.577 4.917 4.340 0.000 0.000 0.254 205 L C -0.074 176.940 176.870 0.239 0.000 1.044 205 L CA -0.713 54.202 54.840 0.125 0.000 0.842 205 L CB 1.719 43.813 42.059 0.058 0.000 1.422 205 L HN 0.696 nan 8.230 nan 0.000 0.422 206 H N -3.414 115.762 119.070 0.177 0.000 2.855 206 H HA 0.547 5.103 4.556 0.000 0.000 0.363 206 H C -0.262 175.148 175.328 0.136 0.000 1.185 206 H CA -0.249 55.933 56.048 0.223 0.000 1.174 206 H CB 1.817 31.793 29.762 0.358 0.000 1.857 206 H HN 0.611 nan 8.280 nan 0.000 0.565 207 T N -2.329 112.243 114.554 0.030 0.000 3.057 207 T HA 0.290 4.640 4.350 0.000 0.000 0.254 207 T C 1.380 175.965 174.700 -0.192 0.000 1.094 207 T CA 0.185 62.279 62.100 -0.010 0.000 1.088 207 T CB -0.160 68.687 68.868 -0.035 0.000 0.934 207 T HN 1.236 nan 8.240 nan 0.000 0.497 208 A N 1.017 123.476 122.820 -0.603 0.000 2.872 208 A HA -0.108 4.212 4.320 0.000 0.000 0.273 208 A C 0.814 178.209 177.584 -0.315 0.000 1.442 208 A CA 1.175 52.883 52.037 -0.549 0.000 0.801 208 A CB -2.704 16.120 19.000 -0.294 0.000 1.031 208 A HN 1.249 nan 8.150 nan 0.000 0.582 209 T N -2.663 111.714 114.554 -0.294 0.000 2.804 209 T HA 0.683 5.033 4.350 0.000 0.000 0.272 209 T C 0.093 174.654 174.700 -0.231 0.000 0.986 209 T CA -0.104 61.856 62.100 -0.234 0.000 0.999 209 T CB 0.993 69.737 68.868 -0.207 0.000 1.307 209 T HN 1.165 nan 8.240 nan 0.000 0.586 210 E N 0.360 120.450 120.200 -0.182 0.000 2.369 210 E HA 0.471 4.821 4.350 0.000 0.000 0.255 210 E C -0.347 176.168 176.600 -0.142 0.000 1.172 210 E CA -0.891 55.414 56.400 -0.159 0.000 0.932 210 E CB 0.644 30.274 29.700 -0.116 0.000 1.040 210 E HN 0.758 nan 8.360 nan 0.000 0.454 211 S N 0.567 116.201 115.700 -0.110 0.000 2.648 211 S HA 0.643 5.113 4.470 0.000 0.000 0.305 211 S C -0.582 174.017 174.600 -0.002 0.000 1.094 211 S CA -0.779 57.403 58.200 -0.030 0.000 0.983 211 S CB 1.821 65.033 63.200 0.020 0.000 1.101 211 S HN 0.552 nan 8.310 nan 0.000 0.514 212 S N -0.576 115.146 115.700 0.036 0.000 2.537 212 S HA 0.384 4.854 4.470 0.000 0.000 0.270 212 S C -0.515 174.124 174.600 0.065 0.000 1.142 212 S CA -0.636 57.584 58.200 0.033 0.000 0.870 212 S CB 1.654 64.857 63.200 0.005 0.000 1.112 212 S HN 0.799 nan 8.310 nan 0.000 0.466 213 E N 1.239 121.475 120.200 0.060 0.000 2.474 213 E HA 0.141 4.491 4.350 0.000 0.000 0.195 213 E C -0.433 176.208 176.600 0.068 0.000 1.039 213 E CA 0.182 56.624 56.400 0.071 0.000 0.881 213 E CB 0.401 30.137 29.700 0.061 0.000 0.970 213 E HN 0.363 nan 8.360 nan 0.000 0.486 214 K N 1.244 121.679 120.400 0.057 0.000 2.234 214 K HA 0.247 4.567 4.320 0.000 0.000 0.277 214 K C 0.648 177.293 176.600 0.076 0.000 1.038 214 K CA -0.300 56.022 56.287 0.057 0.000 0.888 214 K CB 1.847 34.370 32.500 0.038 0.000 1.091 214 K HN -0.074 nan 8.250 nan 0.000 0.467 215 R N 2.871 123.434 120.500 0.106 0.000 2.091 215 R HA -0.232 4.108 4.340 0.000 0.000 0.238 215 R C 1.806 178.179 176.300 0.121 0.000 1.136 215 R CA 2.071 58.270 56.100 0.165 0.000 0.959 215 R CB -0.236 30.164 30.300 0.166 0.000 0.856 215 R HN 0.806 nan 8.270 nan 0.000 0.437 216 A N 1.189 124.058 122.820 0.082 0.000 1.948 216 A HA -0.164 4.157 4.320 0.000 0.000 0.220 216 A C 2.055 179.655 177.584 0.026 0.000 1.177 216 A CA 1.520 53.592 52.037 0.059 0.000 0.636 216 A CB -0.415 18.613 19.000 0.045 0.000 0.815 216 A HN 0.346 nan 8.150 nan 0.000 0.449 217 I N 0.275 120.852 120.570 0.011 0.000 2.333 217 I HA -0.138 4.032 4.170 0.000 0.000 0.246 217 I C 1.890 177.965 176.117 -0.070 0.000 1.106 217 I CA 0.954 62.241 61.300 -0.023 0.000 1.411 217 I CB -1.734 36.255 38.000 -0.018 0.000 1.082 217 I HN 0.322 nan 8.210 nan 0.000 0.420 218 N N 1.034 119.684 118.700 -0.084 0.000 2.166 218 N HA -0.115 4.625 4.740 0.000 0.000 0.186 218 N C 2.054 177.361 175.510 -0.339 0.000 1.019 218 N CA 1.003 53.916 53.050 -0.229 0.000 0.856 218 N CB -0.064 38.272 38.487 -0.253 0.000 0.993 218 N HN 0.175 nan 8.380 nan 0.000 0.426 219 V N 1.570 121.378 119.914 -0.177 0.000 2.343 219 V HA -0.182 3.938 4.120 0.000 0.000 0.247 219 V C 2.611 178.663 176.094 -0.069 0.000 1.051 219 V CA 1.376 63.625 62.300 -0.086 0.000 1.036 219 V CB -0.444 31.441 31.823 0.105 0.000 0.654 219 V HN 0.299 nan 8.190 nan 0.000 0.451 220 R N -0.198 120.270 120.500 -0.053 0.000 2.073 220 R HA -0.150 4.190 4.340 0.000 0.000 0.234 220 R C 2.342 178.584 176.300 -0.097 0.000 1.134 220 R CA 1.746 57.821 56.100 -0.043 0.000 0.952 220 R CB -0.350 29.929 30.300 -0.035 0.000 0.850 220 R HN 0.437 nan 8.270 nan 0.000 0.433 221 L N 0.510 121.643 121.223 -0.150 0.000 2.012 221 L HA -0.219 4.121 4.340 0.000 0.000 0.210 221 L C 2.495 179.213 176.870 -0.253 0.000 1.073 221 L CA 1.398 56.124 54.840 -0.190 0.000 0.748 221 L CB -0.346 41.594 42.059 -0.199 0.000 0.891 221 L HN 0.271 nan 8.230 nan 0.000 0.431 222 I N -0.792 119.558 120.570 -0.367 0.000 2.252 222 I HA -0.270 3.900 4.170 0.000 0.000 0.245 222 I C 2.757 178.589 176.117 -0.475 0.000 1.102 222 I CA 0.883 61.840 61.300 -0.571 0.000 1.385 222 I CB -0.249 37.156 38.000 -0.993 0.000 1.064 222 I HN 0.202 nan 8.210 nan 0.000 0.414 223 R N 1.329 121.721 120.500 -0.180 0.000 2.092 223 R HA -0.147 4.193 4.340 0.000 0.000 0.231 223 R C 1.721 178.043 176.300 0.036 0.000 1.119 223 R CA 1.621 57.789 56.100 0.114 0.000 0.970 223 R CB -0.509 29.925 30.300 0.222 0.000 0.864 223 R HN 0.253 nan 8.270 nan 0.000 0.440 224 D N -0.357 120.019 120.400 -0.040 0.000 2.178 224 D HA -0.110 4.530 4.640 0.000 0.000 0.202 224 D C 1.770 178.032 176.300 -0.064 0.000 0.974 224 D CA 1.200 55.177 54.000 -0.038 0.000 0.841 224 D CB -0.049 40.709 40.800 -0.070 0.000 0.953 224 D HN 0.309 nan 8.370 nan 0.000 0.478 225 M N 0.182 119.687 119.600 -0.158 0.000 2.229 225 M HA -0.154 4.326 4.480 0.000 0.000 0.264 225 M C 2.242 178.400 176.300 -0.237 0.000 1.063 225 M CA 1.051 56.201 55.300 -0.250 0.000 1.114 225 M CB -0.129 32.286 32.600 -0.308 0.000 1.387 225 M HN -0.012 nan 8.290 nan 0.000 0.420 226 Q N -0.182 119.565 119.800 -0.088 0.000 2.084 226 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 226 Q C 1.927 177.983 176.000 0.093 0.000 0.978 226 Q CA 1.744 57.594 55.803 0.078 0.000 0.844 226 Q CB 0.079 29.004 28.738 0.311 0.000 0.898 226 Q HN 0.360 nan 8.270 nan 0.000 0.426 227 S N 0.035 115.783 115.700 0.079 0.000 2.402 227 S HA -0.100 4.370 4.470 0.000 0.000 0.229 227 S C 1.316 175.949 174.600 0.054 0.000 1.021 227 S CA 0.799 59.039 58.200 0.067 0.000 0.974 227 S CB -0.327 62.910 63.200 0.062 0.000 0.800 227 S HN 0.458 nan 8.310 nan 0.000 0.484 228 F N 1.994 121.874 119.950 -0.116 0.000 2.102 228 F HA -0.115 4.412 4.527 0.000 0.000 0.298 228 F C 2.099 177.833 175.800 -0.110 0.000 1.105 228 F CA 1.735 59.651 58.000 -0.139 0.000 1.239 228 F CB -0.539 38.341 39.000 -0.200 0.000 0.991 228 F HN 0.348 nan 8.300 nan 0.000 0.474 229 H N -0.783 118.252 119.070 -0.057 0.000 2.423 229 H HA -0.061 4.495 4.556 0.000 0.000 0.297 229 H C 2.315 177.513 175.328 -0.217 0.000 1.075 229 H CA 1.324 57.251 56.048 -0.202 0.000 1.342 229 H CB 0.105 29.945 29.762 0.129 0.000 1.395 229 H HN 0.291 nan 8.280 nan 0.000 0.530 230 I N 0.446 121.039 120.570 0.039 0.000 2.296 230 I HA -0.156 4.014 4.170 0.000 0.000 0.242 230 I C 1.877 177.942 176.117 -0.087 0.000 1.087 230 I CA 1.280 62.590 61.300 0.016 0.000 1.393 230 I CB -0.011 38.024 38.000 0.059 0.000 1.093 230 I HN 0.279 nan 8.210 nan 0.000 0.421 231 E N -0.008 120.127 120.200 -0.108 0.000 2.216 231 E HA -0.020 4.330 4.350 0.000 0.000 0.192 231 E C 2.188 178.654 176.600 -0.224 0.000 0.973 231 E CA 0.679 57.002 56.400 -0.128 0.000 0.851 231 E CB 0.231 29.890 29.700 -0.069 0.000 0.804 231 E HN 0.257 nan 8.360 nan 0.000 0.477 232 S N 0.294 115.771 115.700 -0.371 0.000 2.439 232 S HA 0.080 4.550 4.470 0.000 0.000 0.224 232 S C 1.699 175.916 174.600 -0.639 0.000 1.029 232 S CA 0.388 58.271 58.200 -0.527 0.000 0.946 232 S CB 0.261 62.942 63.200 -0.865 0.000 0.797 232 S HN 0.087 nan 8.310 nan 0.000 0.504 233 R N 0.220 120.246 120.500 -0.790 0.000 2.282 233 R HA 0.269 4.609 4.340 0.000 0.000 0.195 233 R C 1.330 177.160 176.300 -0.784 0.000 0.909 233 R CA 0.670 56.162 56.100 -1.013 0.000 1.039 233 R CB -0.387 28.752 30.300 -1.936 0.000 1.015 233 R HN 0.443 nan 8.270 nan 0.000 0.513 234 G N 0.926 109.450 108.800 -0.461 0.000 2.147 234 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 234 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 234 G C -0.185 174.729 174.900 0.024 0.000 1.005 234 G CA 0.213 45.204 45.100 -0.181 0.000 0.713 234 G HN 0.092 nan 8.290 nan 0.000 0.515 235 W N -0.712 120.550 121.300 -0.064 0.000 2.030 235 W HA 0.583 5.243 4.660 0.000 0.000 0.412 235 W C 1.143 177.643 176.519 -0.031 0.000 1.715 235 W CA -0.698 56.611 57.345 -0.060 0.000 1.895 235 W CB -0.013 29.390 29.460 -0.094 0.000 1.381 235 W HN 0.067 nan 8.180 nan 0.000 0.717 236 N N -0.461 118.370 118.700 0.219 0.000 2.424 236 N HA -0.070 4.670 4.740 0.000 0.000 0.178 236 N C -0.560 175.019 175.510 0.115 0.000 1.060 236 N CA 0.910 54.029 53.050 0.115 0.000 0.901 236 N CB 0.180 38.699 38.487 0.054 0.000 0.979 236 N HN 0.344 nan 8.380 nan 0.000 0.451 237 D N -1.899 118.597 120.400 0.160 0.000 2.769 237 D HA 0.132 4.772 4.640 0.000 0.000 0.309 237 D C -1.239 175.204 176.300 0.239 0.000 1.315 237 D CA -0.697 53.404 54.000 0.168 0.000 0.780 237 D CB 0.380 41.248 40.800 0.114 0.000 1.312 237 D HN -0.036 nan 8.370 nan 0.000 0.437 238 I N 1.342 122.074 120.570 0.270 0.000 2.815 238 I HA 0.177 4.347 4.170 0.000 0.000 0.291 238 I C 1.479 177.719 176.117 0.205 0.000 1.209 238 I CA 0.457 61.957 61.300 0.334 0.000 1.431 238 I CB 1.043 39.184 38.000 0.235 0.000 1.351 238 I HN 0.572 nan 8.210 nan 0.000 0.585 239 A N 7.206 130.101 122.820 0.126 0.000 1.933 239 A HA -0.124 4.196 4.320 0.000 0.000 0.218 239 A C 0.565 178.010 177.584 -0.231 0.000 1.175 239 A CA 1.144 52.983 52.037 -0.329 0.000 0.628 239 A CB -0.595 17.933 19.000 -0.785 0.000 0.814 239 A HN 0.730 nan 8.150 nan 0.000 0.444 240 Y N -0.988 119.400 120.300 0.145 0.000 2.316 240 Y HA 0.339 4.889 4.550 0.000 0.000 0.324 240 Y C 1.276 177.144 175.900 -0.053 0.000 1.267 240 Y CA -0.414 57.715 58.100 0.049 0.000 1.311 240 Y CB 0.479 38.932 38.460 -0.011 0.000 1.267 240 Y HN 0.116 nan 8.280 nan 0.000 0.516 241 N N 0.056 118.773 118.700 0.028 0.000 2.290 241 N HA 0.090 4.830 4.740 0.000 0.000 0.179 241 N C -1.125 173.932 175.510 -0.755 0.000 1.016 241 N CA 0.865 53.735 53.050 -0.301 0.000 0.871 241 N CB 0.176 38.556 38.487 -0.179 0.000 0.987 241 N HN 0.387 nan 8.380 nan 0.000 0.431 242 F N -0.718 119.168 119.950 -0.106 0.000 2.645 242 F HA 0.511 5.038 4.527 0.000 0.000 0.310 242 F C -1.151 174.556 175.800 -0.155 0.000 1.102 242 F CA -1.060 56.849 58.000 -0.152 0.000 0.952 242 F CB 1.451 40.270 39.000 -0.302 0.000 1.326 242 F HN -0.324 nan 8.300 nan 0.000 0.456 243 L N 1.918 123.183 121.223 0.070 0.000 2.370 243 L HA 0.819 5.159 4.340 0.000 0.000 0.266 243 L C -1.066 175.785 176.870 -0.032 0.000 1.002 243 L CA -0.826 53.961 54.840 -0.088 0.000 0.818 243 L CB 2.206 44.188 42.059 -0.129 0.000 1.325 243 L HN 0.288 nan 8.230 nan 0.000 0.418 244 V N 1.010 120.814 119.914 -0.183 0.000 2.407 244 V HA 0.742 4.862 4.120 0.000 0.000 0.291 244 V C 0.442 176.565 176.094 0.048 0.000 1.018 244 V CA -0.644 61.571 62.300 -0.142 0.000 0.842 244 V CB 1.299 32.767 31.823 -0.592 0.000 0.996 244 V HN 0.829 nan 8.190 nan 0.000 0.426 245 G N 1.561 110.484 108.800 0.205 0.000 2.451 245 G HA2 0.328 4.288 3.960 0.000 0.000 0.303 245 G HA3 0.328 4.288 3.960 0.000 0.000 0.303 245 G C 0.729 175.753 174.900 0.207 0.000 1.166 245 G CA -0.327 44.898 45.100 0.210 0.000 0.884 245 G HN 0.793 nan 8.290 nan 0.000 0.514 246 C N 0.453 119.872 119.300 0.197 0.000 2.539 246 C HA 0.047 4.507 4.460 0.000 0.000 0.271 246 C C 1.825 176.898 174.990 0.138 0.000 1.412 246 C CA 0.468 59.596 59.018 0.182 0.000 1.729 246 C CB -1.160 26.696 27.740 0.192 0.000 1.739 246 C HN 0.815 nan 8.230 nan 0.000 0.570 247 D N -0.445 120.041 120.400 0.143 0.000 2.340 247 D HA 0.163 4.803 4.640 0.000 0.000 0.220 247 D C 1.522 177.879 176.300 0.095 0.000 1.039 247 D CA 0.928 54.998 54.000 0.116 0.000 0.866 247 D CB -0.408 40.474 40.800 0.136 0.000 0.913 247 D HN 0.391 nan 8.370 nan 0.000 0.523 248 G N -0.105 108.758 108.800 0.104 0.000 2.141 248 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 248 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 248 G C -0.151 174.768 174.900 0.032 0.000 0.982 248 G CA -0.239 44.903 45.100 0.070 0.000 0.662 248 G HN 0.378 nan 8.290 nan 0.000 0.527 249 N N 0.088 118.809 118.700 0.035 0.000 2.466 249 N HA 0.625 5.365 4.740 0.000 0.000 0.294 249 N C -0.047 175.394 175.510 -0.115 0.000 1.129 249 N CA -0.427 52.558 53.050 -0.109 0.000 0.931 249 N CB 1.216 39.516 38.487 -0.311 0.000 1.193 249 N HN 0.030 nan 8.380 nan 0.000 0.500 250 I N 2.287 122.737 120.570 -0.199 0.000 2.359 250 I HA 0.287 4.457 4.170 0.000 0.000 0.294 250 I C -0.476 175.540 176.117 -0.168 0.000 0.987 250 I CA -0.427 60.809 61.300 -0.106 0.000 1.225 250 I CB 0.054 37.985 38.000 -0.114 0.000 1.366 250 I HN 0.323 nan 8.210 nan 0.000 0.466 251 Y N 3.208 123.546 120.300 0.063 0.000 2.429 251 Y HA 0.313 4.863 4.550 0.000 0.000 0.342 251 Y C 0.671 176.694 175.900 0.204 0.000 1.004 251 Y CA -0.800 57.373 58.100 0.122 0.000 1.075 251 Y CB 1.392 39.852 38.460 -0.001 0.000 1.214 251 Y HN 0.496 nan 8.280 nan 0.000 0.455 252 E N 1.510 121.957 120.200 0.412 0.000 2.316 252 E HA 0.387 4.738 4.350 0.000 0.000 0.275 252 E C -0.011 176.742 176.600 0.254 0.000 1.029 252 E CA 0.094 56.625 56.400 0.218 0.000 0.871 252 E CB 0.813 30.617 29.700 0.175 0.000 1.022 252 E HN 0.943 nan 8.360 nan 0.000 0.418 253 G N 3.935 112.674 108.800 -0.103 0.000 2.968 253 G HA2 0.027 3.987 3.960 0.000 0.000 0.206 253 G HA3 0.027 3.987 3.960 0.000 0.000 0.206 253 G C 0.818 175.711 174.900 -0.012 0.000 2.051 253 G CA -0.268 44.868 45.100 0.061 0.000 0.773 253 G HN 0.546 nan 8.290 nan 0.000 0.741 254 R N 0.185 120.605 120.500 -0.134 0.000 2.240 254 R HA 0.305 4.645 4.340 0.000 0.000 0.203 254 R C 1.157 177.319 176.300 -0.229 0.000 1.011 254 R CA 0.652 56.686 56.100 -0.110 0.000 1.007 254 R CB -0.055 30.207 30.300 -0.064 0.000 0.911 254 R HN 0.751 nan 8.270 nan 0.000 0.468 255 G N -0.334 108.132 108.800 -0.557 0.000 2.655 255 G HA2 -0.245 3.715 3.960 0.000 0.000 0.680 255 G HA3 -0.245 3.715 3.960 0.000 0.000 0.680 255 G C -0.170 174.478 174.900 -0.420 0.000 1.302 255 G CA -0.333 44.388 45.100 -0.631 0.000 0.872 255 G HN 0.303 nan 8.290 nan 0.000 0.540 256 W N -0.012 121.262 121.300 -0.044 0.000 2.425 256 W HA 0.166 4.826 4.660 0.000 0.000 0.277 256 W C 2.371 178.844 176.519 -0.076 0.000 1.231 256 W CA 1.294 58.623 57.345 -0.027 0.000 1.248 256 W CB 0.014 29.221 29.460 -0.423 0.000 1.117 256 W HN 0.460 nan 8.180 nan 0.000 0.568 257 K N -0.657 119.836 120.400 0.156 0.000 2.399 257 K HA 0.178 4.498 4.320 0.000 0.000 0.204 257 K C -0.092 176.550 176.600 0.070 0.000 1.023 257 K CA 0.238 56.595 56.287 0.117 0.000 1.127 257 K CB 0.733 33.300 32.500 0.111 0.000 0.856 257 K HN -0.190 nan 8.250 nan 0.000 0.514 258 T N 1.075 115.652 114.554 0.039 0.000 2.829 258 T HA 0.237 4.587 4.350 0.000 0.000 0.280 258 T C -0.080 174.628 174.700 0.014 0.000 0.999 258 T CA -0.613 61.496 62.100 0.015 0.000 0.983 258 T CB 2.449 71.312 68.868 -0.009 0.000 0.968 258 T HN -0.228 nan 8.240 nan 0.000 0.446 259 V N 3.227 123.143 119.914 0.003 0.000 2.599 259 V HA 0.386 4.506 4.120 0.000 0.000 0.300 259 V C 1.212 177.273 176.094 -0.056 0.000 1.034 259 V CA 0.253 62.542 62.300 -0.018 0.000 1.115 259 V CB 0.550 32.347 31.823 -0.043 0.000 0.934 259 V HN 1.055 nan 8.190 nan 0.000 0.485 260 G N 3.005 111.762 108.800 -0.071 0.000 2.568 260 G HA2 0.616 4.576 3.960 0.000 0.000 0.293 260 G HA3 0.616 4.576 3.960 0.000 0.000 0.293 260 G C -0.078 174.602 174.900 -0.368 0.000 1.347 260 G CA -0.106 44.919 45.100 -0.125 0.000 1.039 260 G HN 1.148 nan 8.290 nan 0.000 0.523 261 A N -1.064 121.480 122.820 -0.460 0.000 2.992 261 A HA 0.500 4.820 4.320 0.000 0.000 0.263 261 A C 0.467 177.628 177.584 -0.705 0.000 0.928 261 A CA 0.162 51.787 52.037 -0.688 0.000 1.061 261 A CB -0.435 18.057 19.000 -0.847 0.000 1.173 261 A HN 0.793 nan 8.150 nan 0.000 0.482 262 H N -2.405 116.460 119.070 -0.342 0.000 2.615 262 H HA 0.308 4.864 4.556 0.000 0.000 0.275 262 H C 0.061 175.247 175.328 -0.236 0.000 0.981 262 H CA 0.882 56.768 56.048 -0.269 0.000 1.252 262 H CB 0.205 29.910 29.762 -0.095 0.000 1.447 262 H HN 0.098 nan 8.280 nan 0.000 0.498 263 T N 2.581 116.997 114.554 -0.230 0.000 2.963 263 T HA 0.236 4.586 4.350 0.000 0.000 0.328 263 T C -0.733 173.956 174.700 -0.018 0.000 1.048 263 T CA -0.746 61.354 62.100 -0.001 0.000 1.033 263 T CB 1.276 70.231 68.868 0.145 0.000 1.010 263 T HN 0.143 nan 8.240 nan 0.000 0.469 264 L N 3.524 124.750 121.223 0.005 0.000 2.628 264 L HA 0.369 4.709 4.340 0.000 0.000 0.274 264 L C 1.314 178.229 176.870 0.076 0.000 1.209 264 L CA 2.000 56.834 54.840 -0.011 0.000 0.930 264 L CB -0.635 41.429 42.059 0.010 0.000 1.183 264 L HN 1.002 nan 8.230 nan 0.000 0.492 265 G N 3.448 112.255 108.800 0.012 0.000 2.232 265 G HA2 -0.338 3.622 3.960 0.000 0.000 0.226 265 G HA3 -0.338 3.622 3.960 0.000 0.000 0.226 265 G C 0.509 175.326 174.900 -0.138 0.000 0.996 265 G CA 0.426 45.514 45.100 -0.019 0.000 0.626 265 G HN 0.601 nan 8.290 nan 0.000 0.509 266 Y N 0.723 120.954 120.300 -0.115 0.000 2.527 266 Y HA 0.292 4.843 4.550 0.000 0.000 0.247 266 Y C 2.050 177.898 175.900 -0.086 0.000 1.138 266 Y CA 0.109 58.141 58.100 -0.113 0.000 1.228 266 Y CB 0.162 38.563 38.460 -0.098 0.000 1.252 266 Y HN 0.168 nan 8.280 nan 0.000 0.531 267 N N 0.725 119.389 118.700 -0.060 0.000 2.192 267 N HA -0.159 4.582 4.740 0.000 0.000 0.188 267 N C 1.495 176.974 175.510 -0.052 0.000 1.013 267 N CA 1.203 54.147 53.050 -0.176 0.000 0.863 267 N CB -0.070 38.223 38.487 -0.323 0.000 0.990 267 N HN 0.376 nan 8.380 nan 0.000 0.430 268 R N 0.661 121.135 120.500 -0.044 0.000 2.297 268 R HA 0.162 4.502 4.340 0.000 0.000 0.197 268 R C 1.306 177.627 176.300 0.035 0.000 0.943 268 R CA 0.339 56.431 56.100 -0.014 0.000 1.038 268 R CB 0.285 30.561 30.300 -0.041 0.000 0.957 268 R HN 0.385 nan 8.270 nan 0.000 0.484 269 I N -2.414 118.195 120.570 0.064 0.000 3.817 269 I HA 0.283 4.453 4.170 0.000 0.000 0.325 269 I C -0.261 176.013 176.117 0.262 0.000 1.550 269 I CA -0.505 60.879 61.300 0.139 0.000 1.100 269 I CB 0.599 38.661 38.000 0.104 0.000 1.216 269 I HN -0.134 nan 8.210 nan 0.000 0.481 270 S N 0.519 116.367 115.700 0.246 0.000 2.643 270 S HA 0.714 5.184 4.470 0.000 0.000 0.270 270 S C -1.306 173.455 174.600 0.267 0.000 1.166 270 S CA -0.818 57.563 58.200 0.302 0.000 0.815 270 S CB 2.120 65.542 63.200 0.371 0.000 1.139 270 S HN 0.238 nan 8.310 nan 0.000 0.472 271 L N 1.006 122.362 121.223 0.222 0.000 2.362 271 L HA 0.715 5.055 4.340 0.000 0.000 0.275 271 L C 0.360 177.220 176.870 -0.016 0.000 0.998 271 L CA -0.739 54.197 54.840 0.160 0.000 0.820 271 L CB 2.026 44.187 42.059 0.170 0.000 1.270 271 L HN 1.034 nan 8.230 nan 0.000 0.415 272 G N 4.588 113.213 108.800 -0.291 0.000 2.329 272 G HA2 0.621 4.581 3.960 0.000 0.000 0.309 272 G HA3 0.621 4.581 3.960 0.000 0.000 0.309 272 G C -0.596 174.148 174.900 -0.260 0.000 1.110 272 G CA -0.310 44.335 45.100 -0.758 0.000 0.923 272 G HN 0.447 nan 8.290 nan 0.000 0.430 273 I N 1.940 122.402 120.570 -0.181 0.000 2.362 273 I HA 0.325 4.495 4.170 0.000 0.000 0.289 273 I C 0.117 176.090 176.117 -0.240 0.000 0.994 273 I CA -0.508 60.698 61.300 -0.156 0.000 1.158 273 I CB 2.007 39.927 38.000 -0.132 0.000 1.315 273 I HN 0.419 nan 8.210 nan 0.000 0.451 274 S N 6.416 121.879 115.700 -0.395 0.000 2.478 274 S HA 0.602 5.072 4.470 0.000 0.000 0.312 274 S C -0.706 173.698 174.600 -0.325 0.000 1.094 274 S CA -0.480 57.451 58.200 -0.448 0.000 1.081 274 S CB 0.574 63.046 63.200 -1.213 0.000 1.007 274 S HN 0.293 nan 8.310 nan 0.000 0.475 275 F N 4.029 123.935 119.950 -0.073 0.000 2.427 275 F HA 0.417 4.944 4.527 0.000 0.000 0.352 275 F C 0.697 176.591 175.800 0.158 0.000 1.100 275 F CA -0.560 57.460 58.000 0.033 0.000 1.191 275 F CB 0.632 39.600 39.000 -0.055 0.000 1.128 275 F HN 0.435 nan 8.300 nan 0.000 0.533 276 I N 3.833 124.556 120.570 0.254 0.000 2.406 276 I HA 0.455 4.625 4.170 0.000 0.000 0.293 276 I C 0.675 176.923 176.117 0.220 0.000 1.101 276 I CA 0.376 61.753 61.300 0.128 0.000 1.334 276 I CB -0.508 37.481 38.000 -0.018 0.000 1.421 276 I HN 0.794 nan 8.210 nan 0.000 0.513 277 G N 4.670 113.475 108.800 0.008 0.000 2.352 277 G HA2 0.078 4.038 3.960 0.000 0.000 0.283 277 G HA3 0.078 4.038 3.960 0.000 0.000 0.283 277 G C -1.902 172.568 174.900 -0.717 0.000 1.308 277 G CA -0.627 44.225 45.100 -0.413 0.000 0.892 277 G HN 0.520 nan 8.290 nan 0.000 0.504 278 C N 0.574 119.266 119.300 -1.012 0.000 2.455 278 C HA 0.725 5.185 4.460 0.000 0.000 0.321 278 C C -0.492 174.120 174.990 -0.631 0.000 1.102 278 C CA -0.932 57.697 59.018 -0.648 0.000 1.413 278 C CB -1.245 26.260 27.740 -0.391 0.000 1.952 278 C HN 0.541 nan 8.230 nan 0.000 0.428 279 F N 5.865 125.975 119.950 0.268 0.000 2.975 279 F HA 0.304 4.831 4.527 0.000 0.000 0.311 279 F C 1.428 177.264 175.800 0.060 0.000 1.239 279 F CA -0.389 57.674 58.000 0.104 0.000 1.282 279 F CB -0.100 38.912 39.000 0.020 0.000 1.071 279 F HN 0.521 nan 8.300 nan 0.000 0.516 280 M N -0.454 119.227 119.600 0.134 0.000 2.254 280 M HA -0.074 4.406 4.480 0.000 0.000 0.265 280 M C 1.650 177.986 176.300 0.061 0.000 1.066 280 M CA 1.845 57.197 55.300 0.087 0.000 1.123 280 M CB 0.016 32.656 32.600 0.066 0.000 1.388 280 M HN 0.224 nan 8.290 nan 0.000 0.425 281 K N -1.214 119.219 120.400 0.055 0.000 2.424 281 K HA 0.157 4.477 4.320 0.000 0.000 0.200 281 K C 0.447 177.080 176.600 0.055 0.000 1.279 281 K CA 0.051 56.362 56.287 0.039 0.000 0.918 281 K CB 0.632 33.144 32.500 0.019 0.000 1.287 281 K HN -0.016 nan 8.250 nan 0.000 0.502 282 E N 0.730 120.980 120.200 0.084 0.000 2.280 282 E HA 0.354 4.704 4.350 0.000 0.000 0.261 282 E C -1.427 175.304 176.600 0.218 0.000 1.088 282 E CA -0.484 55.988 56.400 0.120 0.000 0.915 282 E CB 0.901 30.668 29.700 0.111 0.000 1.141 282 E HN -0.101 nan 8.360 nan 0.000 0.433 283 L N 2.191 123.511 121.223 0.161 0.000 2.333 283 L HA 0.571 4.911 4.340 0.000 0.000 0.269 283 L C -2.403 174.463 176.870 -0.007 0.000 1.010 283 L CA -2.143 52.718 54.840 0.036 0.000 0.818 283 L CB 1.582 43.613 42.059 -0.045 0.000 1.306 283 L HN 0.504 nan 8.230 nan 0.000 0.430 284 P HA 0.203 nan 4.420 nan 0.000 0.271 284 P C -0.971 176.281 177.300 -0.080 0.000 1.244 284 P CA -0.382 62.487 63.100 -0.385 0.000 0.793 284 P CB 0.194 31.405 31.700 -0.814 0.000 0.984 285 T N -2.185 112.390 114.554 0.035 0.000 2.855 285 T HA 0.224 4.574 4.350 0.000 0.000 0.314 285 T C 1.378 176.106 174.700 0.045 0.000 1.077 285 T CA 0.021 62.154 62.100 0.054 0.000 1.095 285 T CB 0.282 69.197 68.868 0.079 0.000 0.987 285 T HN 0.374 nan 8.240 nan 0.000 0.546 286 A N 1.429 124.275 122.820 0.043 0.000 1.908 286 A HA -0.115 4.205 4.320 0.000 0.000 0.218 286 A C 2.097 179.716 177.584 0.059 0.000 1.181 286 A CA 1.692 53.757 52.037 0.045 0.000 0.627 286 A CB -0.895 18.125 19.000 0.032 0.000 0.818 286 A HN 0.934 nan 8.150 nan 0.000 0.445 287 D N 0.158 120.593 120.400 0.059 0.000 2.117 287 D HA -0.094 4.546 4.640 0.000 0.000 0.197 287 D C 2.264 178.619 176.300 0.092 0.000 0.987 287 D CA 1.545 55.581 54.000 0.060 0.000 0.829 287 D CB -0.462 40.369 40.800 0.053 0.000 0.961 287 D HN 0.444 nan 8.370 nan 0.000 0.460 288 A N 1.000 123.899 122.820 0.131 0.000 1.902 288 A HA -0.136 4.184 4.320 0.000 0.000 0.217 288 A C 2.449 180.236 177.584 0.338 0.000 1.181 288 A CA 0.968 53.136 52.037 0.217 0.000 0.623 288 A CB -0.803 18.360 19.000 0.272 0.000 0.818 288 A HN 0.192 nan 8.150 nan 0.000 0.443 289 L N -0.343 121.055 121.223 0.291 0.000 2.093 289 L HA -0.183 4.157 4.340 0.000 0.000 0.208 289 L C 2.300 179.295 176.870 0.208 0.000 1.085 289 L CA 1.144 56.209 54.840 0.376 0.000 0.755 289 L CB -0.654 41.569 42.059 0.273 0.000 0.904 289 L HN 0.387 nan 8.230 nan 0.000 0.435 290 N N -0.388 118.363 118.700 0.084 0.000 2.142 290 N HA -0.128 4.612 4.740 0.000 0.000 0.186 290 N C 1.869 177.372 175.510 -0.011 0.000 1.023 290 N CA 1.180 54.221 53.050 -0.014 0.000 0.852 290 N CB -0.141 38.339 38.487 -0.012 0.000 0.998 290 N HN 0.204 nan 8.380 nan 0.000 0.424 291 M N 0.568 120.186 119.600 0.030 0.000 2.213 291 M HA -0.101 4.379 4.480 0.000 0.000 0.263 291 M C 2.449 178.743 176.300 -0.010 0.000 1.062 291 M CA 0.642 55.944 55.300 0.002 0.000 1.105 291 M CB -1.267 31.335 32.600 0.003 0.000 1.385 291 M HN 0.246 nan 8.290 nan 0.000 0.417 292 C N 0.379 119.711 119.300 0.053 0.000 2.446 292 C HA -0.139 4.321 4.460 0.000 0.000 0.277 292 C C 2.848 177.867 174.990 0.047 0.000 1.275 292 C CA 0.928 59.986 59.018 0.067 0.000 1.727 292 C CB -0.767 27.173 27.740 0.332 0.000 2.010 292 C HN 0.513 nan 8.230 nan 0.000 0.486 293 R N 0.650 121.117 120.500 -0.055 0.000 2.081 293 R HA -0.083 4.257 4.340 0.000 0.000 0.235 293 R C 2.027 178.274 176.300 -0.088 0.000 1.131 293 R CA 1.844 57.831 56.100 -0.187 0.000 0.960 293 R CB -0.348 29.706 30.300 -0.409 0.000 0.856 293 R HN 0.599 nan 8.270 nan 0.000 0.436 294 N N 0.840 119.499 118.700 -0.070 0.000 2.120 294 N HA -0.175 4.565 4.740 0.000 0.000 0.188 294 N C 1.682 177.176 175.510 -0.028 0.000 1.024 294 N CA 0.928 53.951 53.050 -0.045 0.000 0.852 294 N CB -0.279 38.186 38.487 -0.037 0.000 1.003 294 N HN 0.107 nan 8.380 nan 0.000 0.424 295 L N 1.201 122.401 121.223 -0.039 0.000 2.083 295 L HA -0.031 4.309 4.340 0.000 0.000 0.209 295 L C 1.993 178.876 176.870 0.021 0.000 1.083 295 L CA 1.227 56.045 54.840 -0.037 0.000 0.752 295 L CB -0.543 41.414 42.059 -0.170 0.000 0.899 295 L HN 0.101 nan 8.230 nan 0.000 0.433 296 L N -0.804 120.409 121.223 -0.018 0.000 2.017 296 L HA -0.176 4.164 4.340 0.000 0.000 0.208 296 L C 2.706 179.545 176.870 -0.053 0.000 1.073 296 L CA 1.236 56.039 54.840 -0.062 0.000 0.745 296 L CB -1.045 40.990 42.059 -0.041 0.000 0.894 296 L HN 0.360 nan 8.230 nan 0.000 0.432 297 A N 0.314 123.124 122.820 -0.016 0.000 1.883 297 A HA -0.279 4.041 4.320 0.000 0.000 0.217 297 A C 2.340 179.907 177.584 -0.029 0.000 1.186 297 A CA 2.069 54.102 52.037 -0.007 0.000 0.624 297 A CB -0.546 18.450 19.000 -0.007 0.000 0.822 297 A HN 0.321 nan 8.150 nan 0.000 0.444 298 R N 0.224 120.712 120.500 -0.020 0.000 2.096 298 R HA -0.063 4.277 4.340 0.000 0.000 0.235 298 R C 2.077 178.293 176.300 -0.139 0.000 1.127 298 R CA 2.045 58.118 56.100 -0.046 0.000 0.968 298 R CB -1.451 28.860 30.300 0.017 0.000 0.861 298 R HN 0.373 nan 8.270 nan 0.000 0.440 299 G N -0.604 108.147 108.800 -0.083 0.000 2.422 299 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 299 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 299 G C 1.367 176.159 174.900 -0.179 0.000 1.140 299 G CA 0.885 45.854 45.100 -0.219 0.000 0.775 299 G HN 0.248 nan 8.290 nan 0.000 0.545 300 V N 0.640 120.487 119.914 -0.112 0.000 2.323 300 V HA -0.118 4.002 4.120 0.000 0.000 0.244 300 V C 2.620 178.653 176.094 -0.103 0.000 1.041 300 V CA 1.983 64.240 62.300 -0.071 0.000 1.025 300 V CB -0.504 31.324 31.823 0.008 0.000 0.656 300 V HN 0.445 nan 8.190 nan 0.000 0.451 301 E N 0.346 120.481 120.200 -0.109 0.000 2.097 301 E HA -0.256 4.094 4.350 0.000 0.000 0.196 301 E C 1.570 178.060 176.600 -0.183 0.000 1.000 301 E CA 1.643 57.973 56.400 -0.116 0.000 0.804 301 E CB -0.194 29.447 29.700 -0.099 0.000 0.740 301 E HN 0.582 nan 8.360 nan 0.000 0.454 302 D N -1.149 119.077 120.400 -0.289 0.000 2.349 302 D HA 0.066 4.706 4.640 0.000 0.000 0.224 302 D C 0.949 176.907 176.300 -0.570 0.000 1.029 302 D CA 0.810 54.544 54.000 -0.443 0.000 0.879 302 D CB 0.548 40.994 40.800 -0.590 0.000 0.906 302 D HN 0.311 nan 8.370 nan 0.000 0.528 303 G N 0.690 109.260 108.800 -0.383 0.000 2.143 303 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 303 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 303 G C 0.867 175.605 174.900 -0.270 0.000 0.991 303 G CA 0.187 45.116 45.100 -0.284 0.000 0.689 303 G HN 0.384 nan 8.290 nan 0.000 0.522 304 H N -0.636 118.327 119.070 -0.178 0.000 2.465 304 H HA 0.296 4.852 4.556 0.000 0.000 0.289 304 H C 1.517 176.848 175.328 0.006 0.000 1.022 304 H CA 0.902 56.890 56.048 -0.101 0.000 1.340 304 H CB 0.526 30.135 29.762 -0.254 0.000 1.437 304 H HN 0.474 nan 8.280 nan 0.000 0.539 305 I N 0.803 121.414 120.570 0.069 0.000 2.404 305 I HA 0.092 4.262 4.170 0.000 0.000 0.293 305 I C 0.489 176.630 176.117 0.040 0.000 0.992 305 I CA -0.659 60.659 61.300 0.030 0.000 1.149 305 I CB 2.122 40.047 38.000 -0.124 0.000 1.315 305 I HN -0.064 nan 8.210 nan 0.000 0.446 306 S N 3.099 118.855 115.700 0.094 0.000 2.558 306 S HA 0.003 4.473 4.470 0.000 0.000 0.288 306 S C 1.361 176.077 174.600 0.193 0.000 1.318 306 S CA -0.085 58.184 58.200 0.116 0.000 1.056 306 S CB 0.712 63.974 63.200 0.103 0.000 0.853 306 S HN 0.727 nan 8.310 nan 0.000 0.505 307 T N 2.490 117.122 114.554 0.131 0.000 2.759 307 T HA -0.127 4.223 4.350 0.000 0.000 0.269 307 T C 0.913 175.730 174.700 0.196 0.000 1.042 307 T CA 1.646 63.835 62.100 0.150 0.000 1.140 307 T CB -0.322 68.595 68.868 0.081 0.000 0.864 307 T HN 0.862 nan 8.240 nan 0.000 0.455 308 D N 1.053 121.529 120.400 0.127 0.000 2.738 308 D HA 0.050 4.690 4.640 0.000 0.000 0.246 308 D C 0.135 176.454 176.300 0.032 0.000 1.270 308 D CA -0.745 53.295 54.000 0.068 0.000 0.833 308 D CB -0.954 39.844 40.800 -0.003 0.000 1.040 308 D HN 0.517 nan 8.370 nan 0.000 0.487 309 Y N 0.406 120.744 120.300 0.062 0.000 2.550 309 Y HA 0.327 4.877 4.550 0.000 0.000 0.343 309 Y C 0.119 176.024 175.900 0.009 0.000 1.245 309 Y CA -0.917 57.159 58.100 -0.039 0.000 1.462 309 Y CB 0.555 38.979 38.460 -0.060 0.000 1.340 309 Y HN -0.224 nan 8.280 nan 0.000 0.604 310 R N 3.552 124.029 120.500 -0.038 0.000 2.295 310 R HA 0.441 4.781 4.340 0.000 0.000 0.324 310 R C -1.456 175.006 176.300 0.270 0.000 0.968 310 R CA -1.035 55.012 56.100 -0.089 0.000 0.837 310 R CB 1.316 31.246 30.300 -0.616 0.000 1.133 310 R HN 0.713 nan 8.270 nan 0.000 0.450 311 L N 6.330 127.768 121.223 0.358 0.000 2.260 311 L HA 0.474 4.814 4.340 0.000 0.000 0.289 311 L C -0.452 176.627 176.870 0.348 0.000 1.057 311 L CA -0.061 55.053 54.840 0.458 0.000 0.811 311 L CB 0.510 42.921 42.059 0.586 0.000 1.184 311 L HN 0.609 nan 8.230 nan 0.000 0.429 312 I N 1.400 122.159 120.570 0.315 0.000 3.042 312 I HA 0.618 4.788 4.170 0.000 0.000 0.310 312 I C -0.979 175.255 176.117 0.197 0.000 1.117 312 I CA -0.753 60.687 61.300 0.234 0.000 1.003 312 I CB 1.938 40.034 38.000 0.160 0.000 1.228 312 I HN 0.414 nan 8.210 nan 0.000 0.443 313 C N 1.479 120.875 119.300 0.160 0.000 2.397 313 C HA 0.339 4.799 4.460 0.000 0.000 0.343 313 C C 1.780 176.761 174.990 -0.015 0.000 1.188 313 C CA -0.041 59.008 59.018 0.050 0.000 1.992 313 C CB 0.830 28.542 27.740 -0.046 0.000 2.358 313 C HN 1.000 nan 8.230 nan 0.000 0.518 314 H N 0.599 119.602 119.070 -0.111 0.000 2.321 314 H HA -0.239 4.317 4.556 0.000 0.000 0.295 314 H C 2.117 177.354 175.328 -0.152 0.000 1.102 314 H CA 2.387 58.377 56.048 -0.096 0.000 1.266 314 H CB 0.203 29.950 29.762 -0.025 0.000 1.363 314 H HN 0.936 nan 8.280 nan 0.000 0.492 315 C N 0.504 119.679 119.300 -0.208 0.000 2.413 315 C HA -0.043 4.417 4.460 0.000 0.000 0.292 315 C C 2.125 176.965 174.990 -0.249 0.000 1.435 315 C CA 0.576 59.407 59.018 -0.311 0.000 1.791 315 C CB -1.131 26.357 27.740 -0.422 0.000 1.784 315 C HN 0.610 nan 8.230 nan 0.000 0.548 316 Q N -0.791 118.884 119.800 -0.208 0.000 2.408 316 Q HA 0.094 4.434 4.340 0.000 0.000 0.205 316 Q C 1.918 177.863 176.000 -0.092 0.000 0.919 316 Q CA 1.031 56.763 55.803 -0.118 0.000 0.932 316 Q CB 0.156 28.857 28.738 -0.062 0.000 1.058 316 Q HN 0.886 nan 8.270 nan 0.000 0.517 317 C N -0.263 118.966 119.300 -0.117 0.000 2.689 317 C HA 0.286 4.746 4.460 0.000 0.000 0.336 317 C C 0.648 175.640 174.990 0.003 0.000 1.304 317 C CA -0.501 58.463 59.018 -0.090 0.000 1.860 317 C CB -0.158 27.412 27.740 -0.284 0.000 2.405 317 C HN 0.345 nan 8.230 nan 0.000 0.557 318 N N 0.112 118.791 118.700 -0.036 0.000 2.571 318 N HA 0.224 4.964 4.740 0.000 0.000 0.273 318 N C -1.237 174.207 175.510 -0.111 0.000 1.340 318 N CA -0.125 52.900 53.050 -0.042 0.000 0.789 318 N CB 1.277 39.758 38.487 -0.011 0.000 1.514 318 N HN 0.018 nan 8.380 nan 0.000 0.499 319 S N 0.130 115.784 115.700 -0.078 0.000 2.422 319 S HA 0.439 4.909 4.470 0.000 0.000 0.283 319 S C -0.378 174.152 174.600 -0.117 0.000 1.163 319 S CA 0.112 58.263 58.200 -0.081 0.000 1.054 319 S CB -0.583 62.595 63.200 -0.037 0.000 0.967 319 S HN 0.550 nan 8.310 nan 0.000 0.499 320 T N 3.120 117.577 114.554 -0.162 0.000 2.831 320 T HA 0.246 4.596 4.350 0.000 0.000 0.333 320 T C 0.154 174.761 174.700 -0.155 0.000 1.684 320 T CA -0.541 61.459 62.100 -0.167 0.000 1.049 320 T CB 0.885 69.560 68.868 -0.322 0.000 1.518 320 T HN 0.430 nan 8.240 nan 0.000 0.491 321 E N 1.073 121.226 120.200 -0.079 0.000 2.112 321 E HA 0.061 4.411 4.350 0.000 0.000 0.190 321 E C 1.140 177.632 176.600 -0.179 0.000 0.979 321 E CA 0.557 56.914 56.400 -0.073 0.000 0.814 321 E CB -0.367 29.344 29.700 0.018 0.000 0.762 321 E HN 0.592 nan 8.360 nan 0.000 0.460 322 S N 2.424 118.025 115.700 -0.166 0.000 2.599 322 S HA -0.057 4.413 4.470 0.000 0.000 0.303 322 S C -1.858 172.590 174.600 -0.253 0.000 1.267 322 S CA -0.706 57.305 58.200 -0.315 0.000 1.055 322 S CB 0.643 63.994 63.200 0.252 0.000 0.790 322 S HN -0.067 nan 8.310 nan 0.000 0.500 323 P HA 0.258 nan 4.420 nan 0.000 0.249 323 P C 0.246 177.187 177.300 -0.598 0.000 1.544 323 P CA 0.274 63.111 63.100 -0.438 0.000 0.932 323 P CB -0.805 30.857 31.700 -0.062 0.000 1.524 324 G N 1.118 109.581 108.800 -0.562 0.000 3.225 324 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 324 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 324 G C 0.372 175.263 174.900 -0.016 0.000 1.105 324 G CA -0.407 44.600 45.100 -0.155 0.000 0.831 324 G HN 0.219 nan 8.290 nan 0.000 0.578 325 R N 1.692 122.209 120.500 0.029 0.000 2.112 325 R HA -0.144 4.196 4.340 0.000 0.000 0.242 325 R C 2.569 178.901 176.300 0.052 0.000 1.137 325 R CA 2.737 58.880 56.100 0.071 0.000 0.944 325 R CB -0.394 29.936 30.300 0.050 0.000 0.857 325 R HN 0.638 nan 8.270 nan 0.000 0.435 326 R N -0.186 120.334 120.500 0.033 0.000 2.096 326 R HA -0.064 4.276 4.340 0.000 0.000 0.235 326 R C 1.999 178.266 176.300 -0.056 0.000 1.127 326 R CA 1.449 57.547 56.100 -0.004 0.000 0.968 326 R CB -0.752 29.563 30.300 0.026 0.000 0.861 326 R HN 0.366 nan 8.270 nan 0.000 0.440 327 L N -0.279 120.914 121.223 -0.049 0.000 2.109 327 L HA -0.052 4.288 4.340 0.000 0.000 0.207 327 L C 1.904 178.671 176.870 -0.172 0.000 1.086 327 L CA 1.664 56.389 54.840 -0.191 0.000 0.760 327 L CB -0.846 41.063 42.059 -0.249 0.000 0.910 327 L HN 0.372 nan 8.230 nan 0.000 0.437 328 Y N 0.400 120.570 120.300 -0.216 0.000 2.165 328 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 328 Y C 2.261 178.002 175.900 -0.266 0.000 1.155 328 Y CA 1.841 59.816 58.100 -0.209 0.000 1.164 328 Y CB 0.147 38.529 38.460 -0.130 0.000 0.978 328 Y HN 0.354 nan 8.280 nan 0.000 0.513 329 E N -0.108 119.901 120.200 -0.317 0.000 2.153 329 E HA -0.251 4.099 4.350 0.000 0.000 0.194 329 E C 1.916 178.293 176.600 -0.372 0.000 0.988 329 E CA 1.190 57.336 56.400 -0.424 0.000 0.811 329 E CB -0.101 29.445 29.700 -0.257 0.000 0.746 329 E HN 0.454 nan 8.360 nan 0.000 0.466 330 E N 1.472 121.485 120.200 -0.311 0.000 2.047 330 E HA -0.139 4.211 4.350 0.000 0.000 0.191 330 E C 1.846 178.145 176.600 -0.502 0.000 0.987 330 E CA 1.051 57.273 56.400 -0.296 0.000 0.799 330 E CB -0.207 29.335 29.700 -0.264 0.000 0.752 330 E HN 0.236 nan 8.360 nan 0.000 0.449 331 I N 1.362 121.516 120.570 -0.693 0.000 2.361 331 I HA -0.264 3.906 4.170 0.000 0.000 0.251 331 I C 2.276 177.993 176.117 -0.666 0.000 1.133 331 I CA 1.439 62.179 61.300 -0.934 0.000 1.413 331 I CB -0.484 37.132 38.000 -0.640 0.000 1.073 331 I HN 0.326 nan 8.210 nan 0.000 0.424 332 Q N 0.433 119.695 119.800 -0.897 0.000 2.541 332 Q HA -0.118 4.222 4.340 0.000 0.000 0.215 332 Q C 1.512 177.112 176.000 -0.667 0.000 0.977 332 Q CA 1.498 56.338 55.803 -1.605 0.000 0.934 332 Q CB -0.581 27.108 28.738 -1.748 0.000 0.988 332 Q HN 0.554 nan 8.270 nan 0.000 0.521 333 T N -4.308 110.074 114.554 -0.288 0.000 3.040 333 T HA 0.092 4.442 4.350 0.000 0.000 0.250 333 T C -0.098 174.745 174.700 0.238 0.000 1.058 333 T CA -0.668 61.423 62.100 -0.015 0.000 0.988 333 T CB 0.002 68.880 68.868 0.018 0.000 0.993 333 T HN 0.221 nan 8.240 nan 0.000 0.519 334 W N 3.782 125.076 121.300 -0.011 0.000 2.202 334 W HA 0.469 5.129 4.660 0.000 0.000 0.332 334 W C -2.212 174.400 176.519 0.156 0.000 1.263 334 W CA -2.836 54.562 57.345 0.089 0.000 1.223 334 W CB -0.019 29.525 29.460 0.139 0.000 1.128 334 W HN 0.019 nan 8.180 nan 0.000 0.573 335 P HA -0.055 nan 4.420 nan 0.000 0.272 335 P C 0.067 177.572 177.300 0.341 0.000 1.223 335 P CA 0.800 64.038 63.100 0.230 0.000 0.784 335 P CB 0.814 32.605 31.700 0.151 0.000 0.923 336 H N -2.173 116.938 119.070 0.068 0.000 4.089 336 H HA -0.183 4.373 4.556 0.000 0.000 0.142 336 H C 0.301 175.703 175.328 0.123 0.000 0.778 336 H CA 0.500 56.508 56.048 -0.066 0.000 1.258 336 H CB -1.808 27.699 29.762 -0.425 0.000 0.810 336 H HN 0.435 nan 8.280 nan 0.000 0.487 337 F N 2.380 122.468 119.950 0.229 0.000 2.612 337 F HA 0.198 4.725 4.527 0.000 0.000 0.389 337 F C 0.166 176.109 175.800 0.240 0.000 1.055 337 F CA 0.208 58.348 58.000 0.233 0.000 1.232 337 F CB 0.068 39.171 39.000 0.171 0.000 1.044 337 F HN 0.103 nan 8.300 nan 0.000 0.560 338 Y N 7.468 127.334 120.300 -0.725 0.000 2.328 338 Y HA 0.308 4.858 4.550 0.000 0.000 0.333 338 Y C -0.446 175.001 175.900 -0.756 0.000 0.958 338 Y CA -1.180 56.610 58.100 -0.516 0.000 1.167 338 Y CB 0.323 38.679 38.460 -0.173 0.000 1.151 338 Y HN 0.615 nan 8.280 nan 0.000 0.470 339 N N 6.908 125.077 118.700 -0.885 0.000 2.401 339 N HA 0.134 4.874 4.740 0.000 0.000 0.255 339 N C 0.867 175.983 175.510 -0.655 0.000 1.110 339 N CA 0.319 53.034 53.050 -0.558 0.000 0.949 339 N CB 0.614 38.981 38.487 -0.200 0.000 1.110 339 N HN 0.932 nan 8.380 nan 0.000 0.490 340 I N 1.955 122.300 120.570 -0.374 0.000 2.676 340 I HA -0.144 4.026 4.170 0.000 0.000 0.259 340 I C 1.579 177.628 176.117 -0.112 0.000 1.194 340 I CA 0.557 61.733 61.300 -0.206 0.000 1.473 340 I CB 0.181 38.205 38.000 0.040 0.000 1.096 340 I HN 0.444 nan 8.210 nan 0.000 0.443 341 E N 1.260 121.408 120.200 -0.086 0.000 2.030 341 E HA -0.182 4.168 4.350 0.000 0.000 0.189 341 E C 1.969 178.541 176.600 -0.047 0.000 0.974 341 E CA 1.335 57.715 56.400 -0.033 0.000 0.807 341 E CB -0.386 29.317 29.700 0.006 0.000 0.771 341 E HN 0.643 nan 8.360 nan 0.000 0.451 342 E N 0.791 120.950 120.200 -0.069 0.000 2.150 342 E HA -0.173 4.177 4.350 0.000 0.000 0.193 342 E C 1.589 178.147 176.600 -0.069 0.000 0.985 342 E CA 1.155 57.522 56.400 -0.055 0.000 0.814 342 E CB -0.015 29.658 29.700 -0.045 0.000 0.752 342 E HN 0.057 nan 8.360 nan 0.000 0.466 343 E N 0.518 120.632 120.200 -0.142 0.000 2.065 343 E HA 0.176 4.526 4.350 0.000 0.000 0.191 343 E C 0.804 177.396 176.600 -0.013 0.000 0.960 343 E CA 1.566 57.907 56.400 -0.099 0.000 0.824 343 E CB 0.506 30.066 29.700 -0.232 0.000 0.793 343 E HN 0.406 nan 8.360 nan 0.000 0.459 344 E N 0.000 120.190 120.200 -0.017 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 nan 56.400 nan 0.000 0.976 344 E CB 0.000 nan 29.700 nan 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440