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 3htm_1_B DATA FIRST_RESID 177 DATA SEQUENCE NXVKVPECRL ADELGGLWEN SRFTDCCLCV AGQEFQAHKA ILAARSPVFS DATA SEQUENCE AXFEHEXEES KKNRVEINDV EPEVFKEXXC FIYTGKAPNL DKXADDLLAA DATA SEQUENCE ADKYALERLK VXCEDALCSN LSVENAAEIL ILADLHSADQ LKTQAVDFIN DATA SEQUENCE YHA 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 177 N HA 0.000 nan 4.740 nan 0.000 0.220 177 N C 0.000 175.510 175.510 -0.001 0.000 1.280 177 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 177 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 180 K N 2.766 123.166 120.400 -0.001 0.000 2.262 180 K HA 0.651 4.967 4.320 -0.006 0.000 0.282 180 K C -0.649 175.950 176.600 -0.001 0.000 1.066 180 K CA -0.408 55.878 56.287 -0.001 0.000 0.901 180 K CB 1.757 34.257 32.500 -0.000 0.000 1.089 180 K HN 0.467 nan 8.250 nan 0.000 0.476 181 V N 5.451 125.364 119.914 -0.001 0.000 2.439 181 V HA 0.198 4.314 4.120 -0.006 0.000 0.282 181 V C -1.751 174.342 176.094 -0.001 0.000 1.039 181 V CA -1.726 60.573 62.300 -0.002 0.000 0.913 181 V CB 0.788 32.610 31.823 -0.002 0.000 0.983 181 V HN 0.704 nan 8.190 nan 0.000 0.460 182 P HA 0.214 nan 4.420 nan 0.000 0.272 182 P C -0.221 177.078 177.300 -0.002 0.000 1.223 182 P CA -0.519 62.580 63.100 -0.001 0.000 0.784 182 P CB 0.382 32.081 31.700 -0.001 0.000 0.923 183 E N 0.487 120.686 120.200 -0.001 0.000 2.398 183 E HA 0.106 4.452 4.350 -0.006 0.000 0.263 183 E C -0.300 176.298 176.600 -0.003 0.000 1.046 183 E CA -0.921 55.478 56.400 -0.002 0.000 0.908 183 E CB 0.350 30.050 29.700 -0.001 0.000 0.963 183 E HN 0.414 nan 8.360 nan 0.000 0.431 184 C N 3.459 122.756 119.300 -0.005 0.000 2.563 184 C HA 0.036 4.492 4.460 -0.006 0.000 0.411 184 C C 1.074 176.060 174.990 -0.006 0.000 1.386 184 C CA -0.125 58.889 59.018 -0.007 0.000 1.703 184 C CB -0.832 26.902 27.740 -0.010 0.000 2.596 184 C HN 0.949 nan 8.230 nan 0.000 0.605 185 R N 4.430 124.927 120.500 -0.006 0.000 2.690 185 R HA 0.219 4.555 4.340 -0.006 0.000 0.419 185 R C 0.753 177.050 176.300 -0.004 0.000 1.090 185 R CA -0.500 55.598 56.100 -0.003 0.000 1.064 185 R CB -0.274 30.026 30.300 0.000 0.000 1.391 185 R HN 0.662 nan 8.270 nan 0.000 0.586 186 L N 1.294 122.511 121.223 -0.011 0.000 2.017 186 L HA -0.023 4.313 4.340 -0.006 0.000 0.208 186 L C 2.324 179.187 176.870 -0.012 0.000 1.073 186 L CA 2.375 57.206 54.840 -0.015 0.000 0.745 186 L CB -0.436 41.608 42.059 -0.026 0.000 0.894 186 L HN 0.381 nan 8.230 nan 0.000 0.432 187 A N -0.614 122.195 122.820 -0.017 0.000 1.865 187 A HA -0.242 4.074 4.320 -0.006 0.000 0.217 187 A C 2.015 179.605 177.584 0.009 0.000 1.191 187 A CA 1.989 54.017 52.037 -0.015 0.000 0.623 187 A CB -0.985 17.999 19.000 -0.026 0.000 0.826 187 A HN 0.573 nan 8.150 nan 0.000 0.444 188 D N -0.141 120.265 120.400 0.010 0.000 2.123 188 D HA -0.155 4.481 4.640 -0.006 0.000 0.196 188 D C 1.898 178.216 176.300 0.029 0.000 0.992 188 D CA 1.567 55.579 54.000 0.020 0.000 0.833 188 D CB -0.445 40.364 40.800 0.014 0.000 0.954 188 D HN 0.664 nan 8.370 nan 0.000 0.455 189 E N 0.233 120.447 120.200 0.023 0.000 2.152 189 E HA -0.053 4.293 4.350 -0.006 0.000 0.192 189 E C 2.405 179.033 176.600 0.047 0.000 0.983 189 E CA 0.265 56.682 56.400 0.028 0.000 0.818 189 E CB -0.021 29.689 29.700 0.016 0.000 0.758 189 E HN 0.299 nan 8.360 nan 0.000 0.467 190 L N 0.412 121.667 121.223 0.054 0.000 2.217 190 L HA -0.036 4.300 4.340 -0.006 0.000 0.211 190 L C 2.501 179.476 176.870 0.176 0.000 1.107 190 L CA 0.860 55.764 54.840 0.107 0.000 0.783 190 L CB -0.417 41.687 42.059 0.074 0.000 0.919 190 L HN 0.193 nan 8.230 nan 0.000 0.442 191 G N -0.268 108.603 108.800 0.119 0.000 2.402 191 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.216 191 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.216 191 G C 1.599 176.562 174.900 0.105 0.000 1.162 191 G CA 0.663 45.840 45.100 0.129 0.000 0.777 191 G HN 0.459 nan 8.290 nan 0.000 0.539 192 G N 0.854 109.694 108.800 0.066 0.000 2.422 192 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.218 192 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.218 192 G C 1.721 176.640 174.900 0.033 0.000 1.146 192 G CA 1.020 46.141 45.100 0.035 0.000 0.769 192 G HN 0.365 nan 8.290 nan 0.000 0.547 193 L N 0.243 121.506 121.223 0.067 0.000 2.013 193 L HA -0.055 4.281 4.340 -0.006 0.000 0.212 193 L C 2.385 179.294 176.870 0.066 0.000 1.073 193 L CA 1.936 56.823 54.840 0.077 0.000 0.753 193 L CB -0.829 41.278 42.059 0.080 0.000 0.890 193 L HN 0.571 nan 8.230 nan 0.000 0.432 194 W N 0.246 121.375 121.300 -0.284 0.000 2.418 194 W HA -0.137 4.518 4.660 -0.009 0.000 0.292 194 W C 1.910 178.287 176.519 -0.237 0.000 1.213 194 W CA 1.165 58.175 57.345 -0.559 0.000 1.283 194 W CB 0.076 28.819 29.460 -1.195 0.000 1.119 194 W HN 0.217 nan 8.180 nan 0.000 0.542 195 E N 0.559 120.547 120.200 -0.353 0.000 2.152 195 E HA -0.156 4.190 4.350 -0.006 0.000 0.192 195 E C 1.584 178.007 176.600 -0.296 0.000 0.983 195 E CA 0.973 57.136 56.400 -0.395 0.000 0.818 195 E CB -0.571 29.042 29.700 -0.145 0.000 0.758 195 E HN 0.426 nan 8.360 nan 0.000 0.467 196 N N 0.420 119.017 118.700 -0.172 0.000 2.424 196 N HA -0.025 4.711 4.740 -0.006 0.000 0.178 196 N C -0.194 175.245 175.510 -0.118 0.000 1.060 196 N CA 0.193 53.172 53.050 -0.118 0.000 0.901 196 N CB 0.353 38.810 38.487 -0.050 0.000 0.979 196 N HN -0.167 nan 8.380 nan 0.000 0.451 197 S N 1.045 116.680 115.700 -0.109 0.000 3.527 197 S HA -0.202 4.264 4.470 -0.006 0.000 0.409 197 S C -0.040 174.546 174.600 -0.023 0.000 0.900 197 S CA 0.474 58.638 58.200 -0.059 0.000 1.320 197 S CB -0.774 62.319 63.200 -0.177 0.000 0.915 197 S HN 0.431 nan 8.310 nan 0.000 0.575 198 R N 0.256 120.823 120.500 0.113 0.000 2.589 198 R HA 0.692 5.028 4.340 -0.006 0.000 0.293 198 R C 0.091 176.519 176.300 0.214 0.000 0.963 198 R CA -1.254 54.839 56.100 -0.011 0.000 0.905 198 R CB -0.030 30.277 30.300 0.012 0.000 1.144 198 R HN 0.265 nan 8.270 nan 0.000 0.459 199 F N 0.445 120.443 119.950 0.080 0.000 3.090 199 F HA -0.299 4.225 4.527 -0.005 0.000 0.282 199 F C 0.500 176.322 175.800 0.036 0.000 0.923 199 F CA 1.257 59.299 58.000 0.071 0.000 0.977 199 F CB -2.243 36.819 39.000 0.104 0.000 0.954 199 F HN 0.557 nan 8.300 nan 0.000 0.695 200 T N -2.289 112.241 114.554 -0.039 0.000 2.899 200 T HA 0.459 4.805 4.350 -0.006 0.000 0.295 200 T C 0.693 175.307 174.700 -0.143 0.000 1.033 200 T CA -0.014 61.890 62.100 -0.326 0.000 1.084 200 T CB 1.884 70.528 68.868 -0.373 0.000 0.979 200 T HN 0.293 nan 8.240 nan 0.000 0.532 201 D N -1.030 119.274 120.400 -0.159 0.000 2.540 201 D HA 0.205 4.841 4.640 -0.006 0.000 0.229 201 D C 0.547 176.773 176.300 -0.124 0.000 1.250 201 D CA -0.437 53.501 54.000 -0.103 0.000 0.817 201 D CB -0.817 39.932 40.800 -0.086 0.000 1.060 201 D HN 0.859 nan 8.370 nan 0.000 0.508 202 C N -1.545 117.685 119.300 -0.118 0.000 3.288 202 C HA 0.844 5.300 4.460 -0.006 0.000 0.318 202 C C -0.821 174.182 174.990 0.022 0.000 1.356 202 C CA -1.271 57.709 59.018 -0.063 0.000 1.359 202 C CB 1.355 29.006 27.740 -0.149 0.000 1.688 202 C HN 0.355 nan 8.230 nan 0.000 0.467 203 C N 2.361 121.711 119.300 0.083 0.000 2.441 203 C HA 0.797 5.253 4.460 -0.006 0.000 0.318 203 C C -0.782 174.318 174.990 0.183 0.000 1.222 203 C CA -0.373 58.716 59.018 0.118 0.000 1.474 203 C CB -0.010 27.769 27.740 0.065 0.000 2.125 203 C HN 0.936 nan 8.230 nan 0.000 0.479 204 L N 5.801 127.173 121.223 0.248 0.000 2.298 204 L HA 0.448 4.784 4.340 -0.006 0.000 0.284 204 L C -0.050 176.927 176.870 0.178 0.000 1.013 204 L CA -0.292 54.697 54.840 0.248 0.000 0.824 204 L CB 1.213 43.490 42.059 0.364 0.000 1.221 204 L HN 0.706 nan 8.230 nan 0.000 0.418 205 C N 5.196 124.552 119.300 0.094 0.000 2.265 205 C HA 0.639 5.096 4.460 -0.006 0.000 0.332 205 C C 0.168 175.153 174.990 -0.007 0.000 1.248 205 C CA -0.308 58.737 59.018 0.045 0.000 1.727 205 C CB 0.182 27.941 27.740 0.031 0.000 2.348 205 C HN 0.578 nan 8.230 nan 0.000 0.519 206 V N 6.942 126.854 119.914 -0.005 0.000 2.376 206 V HA 0.607 4.723 4.120 -0.006 0.000 0.287 206 V C 0.758 176.867 176.094 0.025 0.000 1.015 206 V CA 0.124 62.382 62.300 -0.070 0.000 0.834 206 V CB 0.977 32.621 31.823 -0.298 0.000 1.001 206 V HN 1.378 nan 8.190 nan 0.000 0.428 207 A N 4.067 126.895 122.820 0.014 0.000 2.511 207 A HA 0.024 4.340 4.320 -0.006 0.000 0.297 207 A C 1.854 179.449 177.584 0.018 0.000 1.476 207 A CA 1.499 53.551 52.037 0.025 0.000 0.757 207 A CB -1.436 17.587 19.000 0.038 0.000 1.072 207 A HN 2.633 nan 8.150 nan 0.000 0.413 208 G N -2.200 106.602 108.800 0.003 0.000 2.253 208 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.251 208 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.251 208 G C 0.129 174.997 174.900 -0.053 0.000 0.998 208 G CA 0.855 45.945 45.100 -0.017 0.000 0.621 208 G HN 1.303 nan 8.290 nan 0.000 0.524 209 Q N 0.695 120.461 119.800 -0.058 0.000 2.243 209 Q HA 0.557 4.893 4.340 -0.006 0.000 0.252 209 Q C -0.390 175.402 176.000 -0.346 0.000 0.909 209 Q CA -0.220 55.456 55.803 -0.212 0.000 0.922 209 Q CB 1.293 29.923 28.738 -0.181 0.000 1.215 209 Q HN 0.518 nan 8.270 nan 0.000 0.427 210 E N 1.949 121.850 120.200 -0.499 0.000 2.166 210 E HA 0.397 4.743 4.350 -0.006 0.000 0.275 210 E C -1.335 174.896 176.600 -0.614 0.000 0.941 210 E CA -0.360 55.815 56.400 -0.375 0.000 0.784 210 E CB 0.991 30.576 29.700 -0.191 0.000 1.115 210 E HN 0.320 nan 8.360 nan 0.000 0.399 211 F N 1.729 121.714 119.950 0.058 0.000 2.539 211 F HA 0.242 4.765 4.527 -0.007 0.000 0.318 211 F C 0.259 176.139 175.800 0.133 0.000 1.135 211 F CA -1.133 56.944 58.000 0.128 0.000 0.915 211 F CB 1.447 40.688 39.000 0.402 0.000 1.176 211 F HN 0.128 nan 8.300 nan 0.000 0.440 212 Q N 2.163 122.063 119.800 0.166 0.000 2.299 212 Q HA 0.802 5.138 4.340 -0.006 0.000 0.246 212 Q C -0.203 175.919 176.000 0.202 0.000 0.935 212 Q CA -0.305 55.552 55.803 0.090 0.000 0.887 212 Q CB 2.077 30.784 28.738 -0.051 0.000 1.223 212 Q HN 0.882 nan 8.270 nan 0.000 0.439 213 A N 1.696 124.595 122.820 0.132 0.000 2.534 213 A HA 0.690 5.006 4.320 -0.006 0.000 0.300 213 A C -1.638 175.868 177.584 -0.130 0.000 1.223 213 A CA -0.729 51.470 52.037 0.271 0.000 0.666 213 A CB 0.999 20.276 19.000 0.462 0.000 1.316 213 A HN 0.783 nan 8.150 nan 0.000 0.468 214 H N 0.522 119.733 119.070 0.234 0.000 2.646 214 H HA 0.453 5.007 4.556 -0.003 0.000 0.328 214 H C 0.559 175.830 175.328 -0.095 0.000 0.998 214 H CA -0.636 55.450 56.048 0.064 0.000 1.225 214 H CB 1.548 31.386 29.762 0.126 0.000 1.457 214 H HN 0.661 nan 8.280 nan 0.000 0.505 215 K N 2.031 122.322 120.400 -0.181 0.000 2.020 215 K HA -0.224 4.092 4.320 -0.006 0.000 0.212 215 K C 2.064 178.597 176.600 -0.111 0.000 1.050 215 K CA 1.645 57.685 56.287 -0.411 0.000 0.929 215 K CB -0.087 32.006 32.500 -0.678 0.000 0.714 215 K HN 0.653 nan 8.250 nan 0.000 0.443 216 A N 1.426 124.209 122.820 -0.062 0.000 1.892 216 A HA -0.206 4.110 4.320 -0.006 0.000 0.218 216 A C 2.153 179.714 177.584 -0.039 0.000 1.188 216 A CA 1.653 53.675 52.037 -0.025 0.000 0.631 216 A CB -0.681 18.306 19.000 -0.022 0.000 0.822 216 A HN 0.229 nan 8.150 nan 0.000 0.447 217 I N -0.525 119.993 120.570 -0.087 0.000 2.233 217 I HA -0.208 3.958 4.170 -0.006 0.000 0.243 217 I C 2.366 178.373 176.117 -0.183 0.000 1.093 217 I CA 0.914 62.088 61.300 -0.210 0.000 1.380 217 I CB -0.363 37.368 38.000 -0.449 0.000 1.067 217 I HN 0.275 nan 8.210 nan 0.000 0.413 218 L N 0.688 121.830 121.223 -0.135 0.000 2.079 218 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 218 L C 2.867 179.840 176.870 0.171 0.000 1.081 218 L CA 1.462 56.275 54.840 -0.045 0.000 0.752 218 L CB -0.799 41.133 42.059 -0.211 0.000 0.896 218 L HN 0.276 nan 8.230 nan 0.000 0.433 219 A N -0.004 122.935 122.820 0.198 0.000 1.898 219 A HA -0.096 4.221 4.320 -0.006 0.000 0.216 219 A C 2.448 180.103 177.584 0.118 0.000 1.181 219 A CA 1.561 53.733 52.037 0.224 0.000 0.620 219 A CB -0.554 18.578 19.000 0.218 0.000 0.819 219 A HN 0.396 nan 8.150 nan 0.000 0.442 220 A N -1.362 121.487 122.820 0.048 0.000 2.119 220 A HA 0.057 4.373 4.320 -0.006 0.000 0.217 220 A C 2.095 179.685 177.584 0.010 0.000 1.153 220 A CA 1.589 53.634 52.037 0.014 0.000 0.692 220 A CB -0.253 18.730 19.000 -0.027 0.000 0.799 220 A HN 0.408 nan 8.150 nan 0.000 0.458 221 R N -1.128 119.384 120.500 0.021 0.000 2.307 221 R HA 0.183 4.519 4.340 -0.006 0.000 0.200 221 R C 0.148 176.514 176.300 0.110 0.000 0.893 221 R CA 0.938 57.052 56.100 0.024 0.000 1.042 221 R CB 0.358 30.626 30.300 -0.054 0.000 1.059 221 R HN 0.320 nan 8.270 nan 0.000 0.530 222 S N -0.442 115.359 115.700 0.167 0.000 2.677 222 S HA 0.406 4.873 4.470 -0.006 0.000 0.283 222 S C -2.454 172.225 174.600 0.133 0.000 1.159 222 S CA -1.646 56.662 58.200 0.179 0.000 1.001 222 S CB 1.732 65.112 63.200 0.300 0.000 1.032 222 S HN -0.119 nan 8.310 nan 0.000 0.487 223 P HA -0.071 nan 4.420 nan 0.000 0.218 223 P C 1.416 178.723 177.300 0.010 0.000 1.149 223 P CA 0.660 63.785 63.100 0.041 0.000 0.817 223 P CB 0.155 31.866 31.700 0.019 0.000 0.785 224 V N -1.475 118.407 119.914 -0.052 0.000 2.307 224 V HA -0.209 3.907 4.120 -0.006 0.000 0.245 224 V C 2.109 178.124 176.094 -0.132 0.000 1.045 224 V CA 1.721 63.927 62.300 -0.157 0.000 1.024 224 V CB -1.318 30.299 31.823 -0.343 0.000 0.651 224 V HN 0.051 nan 8.190 nan 0.000 0.449 225 F N 0.134 120.078 119.950 -0.011 0.000 2.186 225 F HA -0.187 4.336 4.527 -0.007 0.000 0.299 225 F C 2.848 178.553 175.800 -0.158 0.000 1.090 225 F CA 1.413 59.314 58.000 -0.165 0.000 1.307 225 F CB -0.287 38.718 39.000 0.008 0.000 1.019 225 F HN 0.117 nan 8.300 nan 0.000 0.489 226 S N 0.237 116.053 115.700 0.193 0.000 2.353 226 S HA -0.105 4.361 4.470 -0.006 0.000 0.222 226 S C 1.399 176.037 174.600 0.063 0.000 1.035 226 S CA 0.721 59.013 58.200 0.152 0.000 1.025 226 S CB -0.590 62.676 63.200 0.111 0.000 0.902 226 S HN 0.227 nan 8.310 nan 0.000 0.440 230 E N 0.479 120.668 120.200 -0.019 0.000 2.216 230 E HA -0.005 4.341 4.350 -0.006 0.000 0.192 230 E C 0.094 176.388 176.600 -0.510 0.000 0.988 230 E CA 1.154 57.353 56.400 -0.334 0.000 0.834 230 E CB 0.135 29.480 29.700 -0.591 0.000 0.772 230 E HN 0.281 nan 8.360 nan 0.000 0.479 231 H N -0.074 119.051 119.070 0.091 0.000 2.541 231 H HA 0.407 4.959 4.556 -0.006 0.000 0.246 231 H C -0.589 174.779 175.328 0.067 0.000 1.341 231 H CA -0.441 55.646 56.048 0.065 0.000 1.469 231 H CB 0.513 30.300 29.762 0.041 0.000 1.472 231 H HN 0.017 nan 8.280 nan 0.000 0.503 235 E N 1.734 121.964 120.200 0.049 0.000 2.072 235 E HA -0.118 4.229 4.350 -0.006 0.000 0.190 235 E C 1.150 177.777 176.600 0.045 0.000 0.982 235 E CA 2.111 58.538 56.400 0.046 0.000 0.803 235 E CB 0.088 29.809 29.700 0.035 0.000 0.755 235 E HN 0.397 nan 8.360 nan 0.000 0.453 236 S N 0.766 116.490 115.700 0.040 0.000 2.444 236 S HA -0.254 4.213 4.470 -0.006 0.000 0.244 236 S C 1.706 176.332 174.600 0.045 0.000 1.025 236 S CA 1.426 59.648 58.200 0.037 0.000 0.995 236 S CB -0.424 62.796 63.200 0.034 0.000 0.781 236 S HN 0.268 nan 8.310 nan 0.000 0.496 237 K N 1.027 121.461 120.400 0.058 0.000 2.228 237 K HA 0.056 4.372 4.320 -0.006 0.000 0.202 237 K C 1.230 177.875 176.600 0.074 0.000 1.051 237 K CA 0.906 57.236 56.287 0.072 0.000 0.960 237 K CB -0.616 31.939 32.500 0.093 0.000 0.743 237 K HN 0.516 nan 8.250 nan 0.000 0.458 238 K N 2.066 122.504 120.400 0.064 0.000 3.148 238 K HA -0.223 4.094 4.320 -0.006 0.000 0.267 238 K C 0.047 176.684 176.600 0.062 0.000 0.996 238 K CA 1.163 57.482 56.287 0.052 0.000 0.737 238 K CB -3.072 29.450 32.500 0.037 0.000 1.308 238 K HN 0.625 nan 8.250 nan 0.000 0.470 239 N N -2.365 116.390 118.700 0.091 0.000 2.713 239 N HA -0.189 4.547 4.740 -0.006 0.000 0.251 239 N C 0.034 175.626 175.510 0.136 0.000 1.117 239 N CA 1.565 54.677 53.050 0.102 0.000 0.770 239 N CB -0.671 37.823 38.487 0.011 0.000 1.137 239 N HN 0.966 nan 8.380 nan 0.000 0.566 240 R N 1.226 121.806 120.500 0.134 0.000 2.239 240 R HA 0.414 4.750 4.340 -0.006 0.000 0.332 240 R C -0.801 175.596 176.300 0.162 0.000 0.988 240 R CA -0.345 55.832 56.100 0.128 0.000 0.859 240 R CB 0.770 31.119 30.300 0.082 0.000 1.148 240 R HN -0.118 nan 8.270 nan 0.000 0.482 241 V N 5.335 125.376 119.914 0.211 0.000 2.370 241 V HA 0.174 4.290 4.120 -0.006 0.000 0.279 241 V C 0.017 176.214 176.094 0.172 0.000 1.029 241 V CA -0.614 61.818 62.300 0.219 0.000 0.870 241 V CB 1.357 33.368 31.823 0.313 0.000 0.984 241 V HN 0.762 nan 8.190 nan 0.000 0.451 242 E N 5.847 126.126 120.200 0.132 0.000 2.156 242 E HA 0.639 4.985 4.350 -0.006 0.000 0.279 242 E C -1.140 175.524 176.600 0.106 0.000 0.965 242 E CA -0.675 55.782 56.400 0.096 0.000 0.789 242 E CB 1.809 31.549 29.700 0.067 0.000 1.098 242 E HN 0.596 nan 8.360 nan 0.000 0.397 243 I N 3.644 124.262 120.570 0.080 0.000 2.330 243 I HA 0.167 4.333 4.170 -0.006 0.000 0.289 243 I C 0.298 176.451 176.117 0.059 0.000 1.001 243 I CA -0.781 60.582 61.300 0.104 0.000 1.193 243 I CB 1.147 39.204 38.000 0.095 0.000 1.345 243 I HN 0.584 nan 8.210 nan 0.000 0.461 244 N N 3.951 122.696 118.700 0.076 0.000 2.294 244 N HA -0.026 4.710 4.740 -0.006 0.000 0.186 244 N C 0.435 175.982 175.510 0.061 0.000 1.107 244 N CA 0.235 53.317 53.050 0.054 0.000 0.884 244 N CB 0.483 38.997 38.487 0.044 0.000 1.030 244 N HN 0.652 nan 8.380 nan 0.000 0.482 245 D N 0.767 121.219 120.400 0.087 0.000 2.587 245 D HA 0.109 4.746 4.640 -0.006 0.000 0.233 245 D C -0.272 176.092 176.300 0.106 0.000 1.213 245 D CA -0.224 53.827 54.000 0.085 0.000 0.827 245 D CB 0.200 41.044 40.800 0.073 0.000 1.006 245 D HN -0.220 nan 8.370 nan 0.000 0.490 246 V N 0.124 120.101 119.914 0.105 0.000 2.817 246 V HA 0.173 4.289 4.120 -0.006 0.000 0.303 246 V C -0.238 175.911 176.094 0.091 0.000 1.151 246 V CA -1.032 61.336 62.300 0.113 0.000 0.929 246 V CB 2.355 34.286 31.823 0.180 0.000 1.030 246 V HN 0.016 nan 8.190 nan 0.000 0.427 247 E N 4.837 125.087 120.200 0.083 0.000 2.360 247 E HA 0.154 4.500 4.350 -0.006 0.000 0.269 247 E C -1.651 175.017 176.600 0.113 0.000 1.022 247 E CA -1.422 55.026 56.400 0.080 0.000 0.887 247 E CB 1.330 31.069 29.700 0.064 0.000 0.990 247 E HN 0.412 nan 8.360 nan 0.000 0.426 248 P HA -0.286 nan 4.420 nan 0.000 0.217 248 P C 1.081 178.487 177.300 0.178 0.000 1.162 248 P CA 1.494 64.700 63.100 0.175 0.000 0.901 248 P CB 0.210 32.041 31.700 0.219 0.000 0.793 249 E N -0.651 119.630 120.200 0.134 0.000 2.153 249 E HA -0.142 4.204 4.350 -0.006 0.000 0.194 249 E C 1.675 178.319 176.600 0.074 0.000 0.988 249 E CA 1.029 57.493 56.400 0.106 0.000 0.811 249 E CB -0.307 29.441 29.700 0.080 0.000 0.746 249 E HN -0.025 nan 8.360 nan 0.000 0.466 250 V N 0.646 120.603 119.914 0.072 0.000 2.379 250 V HA -0.176 3.940 4.120 -0.006 0.000 0.245 250 V C 2.015 178.119 176.094 0.017 0.000 1.044 250 V CA 1.662 63.983 62.300 0.034 0.000 1.036 250 V CB -0.683 31.160 31.823 0.033 0.000 0.664 250 V HN 0.360 nan 8.190 nan 0.000 0.453 251 F N 1.552 121.446 119.950 -0.092 0.000 2.095 251 F HA -0.230 4.294 4.527 -0.005 0.000 0.298 251 F C 2.371 178.049 175.800 -0.203 0.000 1.104 251 F CA 1.989 59.889 58.000 -0.168 0.000 1.232 251 F CB -0.270 38.604 39.000 -0.209 0.000 0.987 251 F HN 0.005 nan 8.300 nan 0.000 0.475 252 K N -0.121 120.207 120.400 -0.120 0.000 2.103 252 K HA -0.187 4.129 4.320 -0.006 0.000 0.207 252 K C 1.121 177.622 176.600 -0.166 0.000 1.048 252 K CA 1.151 57.358 56.287 -0.133 0.000 0.930 252 K CB -0.338 32.218 32.500 0.094 0.000 0.716 252 K HN 0.243 nan 8.250 nan 0.000 0.444 257 F N 2.625 122.476 119.950 -0.165 0.000 2.113 257 F HA 0.158 4.684 4.527 -0.002 0.000 0.297 257 F C 1.788 177.525 175.800 -0.106 0.000 1.103 257 F CA 2.450 60.385 58.000 -0.110 0.000 1.248 257 F CB -0.370 38.567 39.000 -0.105 0.000 0.999 257 F HN 0.286 nan 8.300 nan 0.000 0.475 258 I N -0.806 119.673 120.570 -0.151 0.000 2.208 258 I HA -0.357 3.809 4.170 -0.006 0.000 0.245 258 I C 1.922 177.829 176.117 -0.349 0.000 1.097 258 I CA 1.571 62.720 61.300 -0.252 0.000 1.363 258 I CB -0.541 37.356 38.000 -0.172 0.000 1.051 258 I HN 0.166 nan 8.210 nan 0.000 0.413 259 Y N 0.139 120.235 120.300 -0.341 0.000 2.420 259 Y HA -0.118 4.427 4.550 -0.008 0.000 0.292 259 Y C 2.653 178.426 175.900 -0.212 0.000 1.119 259 Y CA 1.464 59.419 58.100 -0.243 0.000 1.229 259 Y CB -0.174 38.173 38.460 -0.189 0.000 1.026 259 Y HN 0.263 nan 8.280 nan 0.000 0.554 260 T N -6.034 108.455 114.554 -0.107 0.000 2.975 260 T HA 0.386 4.732 4.350 -0.006 0.000 0.261 260 T C 1.629 176.197 174.700 -0.218 0.000 0.984 260 T CA 0.430 62.462 62.100 -0.114 0.000 0.911 260 T CB 0.321 69.169 68.868 -0.033 0.000 1.127 260 T HN 0.295 nan 8.240 nan 0.000 0.514 261 G N 1.569 110.092 108.800 -0.461 0.000 2.143 261 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.249 261 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.249 261 G C -0.175 174.642 174.900 -0.140 0.000 0.981 261 G CA 0.373 45.117 45.100 -0.593 0.000 0.665 261 G HN 0.745 nan 8.290 nan 0.000 0.528 262 K N -0.653 119.739 120.400 -0.013 0.000 2.395 262 K HA 0.816 5.133 4.320 -0.006 0.000 0.247 262 K C -0.328 176.378 176.600 0.176 0.000 0.973 262 K CA -0.335 56.024 56.287 0.119 0.000 0.828 262 K CB 2.380 34.908 32.500 0.047 0.000 1.272 262 K HN 0.763 nan 8.250 nan 0.000 0.439 263 A N 2.321 125.222 122.820 0.134 0.000 3.156 263 A HA 0.341 4.657 4.320 -0.006 0.000 0.311 263 A C -2.359 175.252 177.584 0.044 0.000 1.129 263 A CA -1.132 50.955 52.037 0.083 0.000 0.809 263 A CB 0.344 19.377 19.000 0.054 0.000 1.257 263 A HN 0.453 nan 8.150 nan 0.000 0.491 264 P HA -0.127 nan 4.420 nan 0.000 0.218 264 P C 0.562 177.875 177.300 0.022 0.000 1.146 264 P CA 1.293 64.411 63.100 0.030 0.000 0.813 264 P CB 0.222 31.942 31.700 0.033 0.000 0.778 265 N N -0.882 117.829 118.700 0.019 0.000 2.328 265 N HA 0.056 4.792 4.740 -0.006 0.000 0.247 265 N C 1.140 176.651 175.510 0.002 0.000 1.165 265 N CA -0.218 52.839 53.050 0.013 0.000 0.873 265 N CB 0.137 38.635 38.487 0.019 0.000 1.125 265 N HN 0.068 nan 8.380 nan 0.000 0.513 266 L N 1.274 122.495 121.223 -0.004 0.000 2.083 266 L HA -0.075 4.261 4.340 -0.006 0.000 0.209 266 L C 1.312 178.170 176.870 -0.020 0.000 1.083 266 L CA 1.952 56.779 54.840 -0.021 0.000 0.752 266 L CB -0.574 41.468 42.059 -0.028 0.000 0.899 266 L HN -0.012 nan 8.230 nan 0.000 0.433 267 D N 0.531 120.923 120.400 -0.012 0.000 2.133 267 D HA -0.184 4.452 4.640 -0.006 0.000 0.195 267 D C 1.147 177.440 176.300 -0.011 0.000 0.997 267 D CA 1.537 55.530 54.000 -0.013 0.000 0.840 267 D CB -0.108 40.687 40.800 -0.007 0.000 0.947 267 D HN 0.651 nan 8.370 nan 0.000 0.452 271 D N 1.372 121.748 120.400 -0.040 0.000 2.117 271 D HA -0.154 4.482 4.640 -0.006 0.000 0.198 271 D C 0.890 177.145 176.300 -0.074 0.000 0.982 271 D CA 1.659 55.636 54.000 -0.039 0.000 0.828 271 D CB -0.648 40.145 40.800 -0.010 0.000 0.967 271 D HN 0.417 nan 8.370 nan 0.000 0.464 272 D N -0.050 120.315 120.400 -0.059 0.000 2.144 272 D HA -0.079 4.557 4.640 -0.006 0.000 0.200 272 D C 2.160 178.403 176.300 -0.095 0.000 0.978 272 D CA 0.342 54.301 54.000 -0.069 0.000 0.833 272 D CB -0.121 40.662 40.800 -0.028 0.000 0.961 272 D HN 0.158 nan 8.370 nan 0.000 0.470 273 L N 0.932 122.103 121.223 -0.087 0.000 2.109 273 L HA -0.064 4.272 4.340 -0.006 0.000 0.207 273 L C 2.118 178.906 176.870 -0.137 0.000 1.086 273 L CA 0.962 55.742 54.840 -0.101 0.000 0.760 273 L CB -0.662 41.339 42.059 -0.098 0.000 0.910 273 L HN -0.038 nan 8.230 nan 0.000 0.437 274 L N -0.081 121.055 121.223 -0.146 0.000 2.012 274 L HA -0.155 4.181 4.340 -0.006 0.000 0.210 274 L C 2.493 179.219 176.870 -0.241 0.000 1.073 274 L CA 2.252 56.996 54.840 -0.159 0.000 0.748 274 L CB -1.122 40.868 42.059 -0.114 0.000 0.891 274 L HN 0.252 nan 8.230 nan 0.000 0.431 275 A N -0.620 121.948 122.820 -0.421 0.000 1.902 275 A HA -0.079 4.237 4.320 -0.006 0.000 0.217 275 A C 2.437 179.882 177.584 -0.232 0.000 1.181 275 A CA 1.878 53.522 52.037 -0.655 0.000 0.623 275 A CB -1.189 17.325 19.000 -0.810 0.000 0.818 275 A HN 0.608 nan 8.150 nan 0.000 0.443 276 A N -0.213 122.536 122.820 -0.118 0.000 1.898 276 A HA 0.209 4.525 4.320 -0.006 0.000 0.216 276 A C 2.496 180.122 177.584 0.071 0.000 1.181 276 A CA 1.950 54.008 52.037 0.034 0.000 0.620 276 A CB -0.974 18.037 19.000 0.018 0.000 0.819 276 A HN 1.029 nan 8.150 nan 0.000 0.442 277 A N 0.051 122.842 122.820 -0.047 0.000 1.933 277 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 277 A C 1.827 179.387 177.584 -0.039 0.000 1.175 277 A CA 2.165 54.162 52.037 -0.068 0.000 0.628 277 A CB -0.664 18.232 19.000 -0.175 0.000 0.814 277 A HN 0.573 nan 8.150 nan 0.000 0.444 278 D N -0.276 120.089 120.400 -0.059 0.000 2.097 278 D HA -0.214 4.422 4.640 -0.006 0.000 0.195 278 D C 1.935 178.196 176.300 -0.065 0.000 0.989 278 D CA 1.818 55.793 54.000 -0.042 0.000 0.827 278 D CB -0.160 40.638 40.800 -0.002 0.000 0.966 278 D HN 0.402 nan 8.370 nan 0.000 0.456 279 K N -1.227 119.122 120.400 -0.084 0.000 2.152 279 K HA -0.164 4.152 4.320 -0.006 0.000 0.206 279 K C 1.010 177.304 176.600 -0.511 0.000 1.048 279 K CA 1.219 57.361 56.287 -0.243 0.000 0.933 279 K CB -0.343 32.028 32.500 -0.215 0.000 0.721 279 K HN 0.295 nan 8.250 nan 0.000 0.447 280 Y N -0.308 119.899 120.300 -0.154 0.000 2.555 280 Y HA 0.417 4.963 4.550 -0.007 0.000 0.259 280 Y C 0.443 176.252 175.900 -0.152 0.000 1.179 280 Y CA -0.005 57.958 58.100 -0.229 0.000 1.230 280 Y CB 0.464 38.753 38.460 -0.284 0.000 1.146 280 Y HN 0.177 nan 8.280 nan 0.000 0.526 281 A N 0.482 123.271 122.820 -0.051 0.000 2.822 281 A HA -0.247 4.069 4.320 -0.006 0.000 0.287 281 A C -0.058 177.538 177.584 0.021 0.000 1.479 281 A CA 0.570 52.592 52.037 -0.025 0.000 0.779 281 A CB -2.226 16.751 19.000 -0.038 0.000 1.022 281 A HN 0.461 nan 8.150 nan 0.000 0.532 282 L N -0.163 121.074 121.223 0.024 0.000 2.422 282 L HA 0.185 4.522 4.340 -0.006 0.000 0.256 282 L C 1.581 178.424 176.870 -0.045 0.000 1.202 282 L CA -0.079 54.784 54.840 0.039 0.000 1.119 282 L CB 0.445 42.506 42.059 0.004 0.000 1.383 282 L HN 0.556 nan 8.230 nan 0.000 0.411 283 E N 2.098 122.301 120.200 0.006 0.000 2.068 283 E HA -0.299 4.047 4.350 -0.006 0.000 0.207 283 E C 2.118 178.694 176.600 -0.041 0.000 1.032 283 E CA 2.027 58.419 56.400 -0.012 0.000 0.839 283 E CB 0.067 29.778 29.700 0.018 0.000 0.758 283 E HN 0.486 nan 8.360 nan 0.000 0.457 284 R N -0.600 119.908 120.500 0.013 0.000 2.096 284 R HA -0.137 4.199 4.340 -0.006 0.000 0.235 284 R C 2.415 178.595 176.300 -0.200 0.000 1.127 284 R CA 1.455 57.562 56.100 0.011 0.000 0.968 284 R CB -0.489 29.944 30.300 0.221 0.000 0.861 284 R HN 0.320 nan 8.270 nan 0.000 0.440 285 L N 1.454 122.313 121.223 -0.607 0.000 2.083 285 L HA -0.131 4.205 4.340 -0.006 0.000 0.209 285 L C 2.188 178.824 176.870 -0.390 0.000 1.083 285 L CA 1.900 56.223 54.840 -0.863 0.000 0.752 285 L CB -0.525 40.709 42.059 -1.375 0.000 0.899 285 L HN 0.151 nan 8.230 nan 0.000 0.433 286 K N -0.851 119.388 120.400 -0.269 0.000 2.026 286 K HA -0.091 4.225 4.320 -0.006 0.000 0.208 286 K C 0.903 177.436 176.600 -0.111 0.000 1.048 286 K CA 1.049 57.243 56.287 -0.155 0.000 0.929 286 K CB -0.097 32.342 32.500 -0.102 0.000 0.713 286 K HN 0.211 nan 8.250 nan 0.000 0.439 290 E N 1.713 121.880 120.200 -0.054 0.000 2.110 290 E HA -0.268 4.078 4.350 -0.006 0.000 0.193 290 E C 1.244 177.822 176.600 -0.037 0.000 0.988 290 E CA 1.853 58.230 56.400 -0.039 0.000 0.804 290 E CB -0.070 29.611 29.700 -0.032 0.000 0.745 290 E HN 0.650 nan 8.360 nan 0.000 0.458 291 D N 0.336 120.715 120.400 -0.036 0.000 2.117 291 D HA -0.114 4.522 4.640 -0.006 0.000 0.198 291 D C 1.871 178.151 176.300 -0.033 0.000 0.982 291 D CA 1.444 55.426 54.000 -0.030 0.000 0.828 291 D CB -0.011 40.775 40.800 -0.024 0.000 0.967 291 D HN 0.139 nan 8.370 nan 0.000 0.464 292 A N 0.126 122.924 122.820 -0.036 0.000 1.873 292 A HA -0.063 4.253 4.320 -0.006 0.000 0.215 292 A C 2.455 180.013 177.584 -0.043 0.000 1.186 292 A CA 1.106 53.122 52.037 -0.035 0.000 0.616 292 A CB -0.898 18.081 19.000 -0.035 0.000 0.823 292 A HN 0.343 nan 8.150 nan 0.000 0.442 293 L N -0.858 120.337 121.223 -0.046 0.000 2.042 293 L HA -0.255 4.081 4.340 -0.006 0.000 0.210 293 L C 2.832 179.657 176.870 -0.074 0.000 1.076 293 L CA 1.463 56.270 54.840 -0.055 0.000 0.749 293 L CB -0.766 41.266 42.059 -0.046 0.000 0.893 293 L HN 0.655 nan 8.230 nan 0.000 0.432 294 C N -0.394 118.867 119.300 -0.066 0.000 2.413 294 C HA -0.171 4.285 4.460 -0.006 0.000 0.277 294 C C 3.093 178.030 174.990 -0.088 0.000 1.265 294 C CA 1.530 60.501 59.018 -0.078 0.000 1.752 294 C CB -0.664 27.048 27.740 -0.048 0.000 1.998 294 C HN 0.524 nan 8.230 nan 0.000 0.489 295 S N 1.014 116.677 115.700 -0.062 0.000 2.474 295 S HA -0.054 4.412 4.470 -0.006 0.000 0.235 295 S C 1.275 175.838 174.600 -0.062 0.000 0.997 295 S CA 0.940 59.110 58.200 -0.050 0.000 0.949 295 S CB -0.353 62.828 63.200 -0.030 0.000 0.766 295 S HN 0.720 nan 8.310 nan 0.000 0.517 296 N N 0.973 119.623 118.700 -0.083 0.000 2.280 296 N HA 0.221 4.957 4.740 -0.006 0.000 0.192 296 N C -0.195 175.225 175.510 -0.150 0.000 1.109 296 N CA -0.001 52.998 53.050 -0.086 0.000 0.855 296 N CB 0.018 38.466 38.487 -0.065 0.000 0.974 296 N HN 0.367 nan 8.380 nan 0.000 0.482 297 L N 1.933 123.007 121.223 -0.248 0.000 2.628 297 L HA -0.041 4.295 4.340 -0.006 0.000 0.274 297 L C 0.676 177.218 176.870 -0.546 0.000 1.209 297 L CA 0.362 54.894 54.840 -0.513 0.000 0.930 297 L CB 0.057 41.640 42.059 -0.794 0.000 1.183 297 L HN 0.134 nan 8.230 nan 0.000 0.492 298 S N 1.493 116.959 115.700 -0.390 0.000 2.627 298 S HA 0.376 4.842 4.470 -0.006 0.000 0.283 298 S C 0.682 175.368 174.600 0.143 0.000 1.127 298 S CA -0.984 57.194 58.200 -0.037 0.000 0.863 298 S CB 1.713 64.910 63.200 -0.006 0.000 1.121 298 S HN 0.167 nan 8.310 nan 0.000 0.479 299 V N 1.473 121.538 119.914 0.252 0.000 2.324 299 V HA -0.167 3.949 4.120 -0.006 0.000 0.250 299 V C 2.873 179.027 176.094 0.101 0.000 1.060 299 V CA 2.462 64.858 62.300 0.160 0.000 1.042 299 V CB -0.921 30.883 31.823 -0.032 0.000 0.650 299 V HN 1.015 nan 8.190 nan 0.000 0.450 300 E N 1.509 121.740 120.200 0.053 0.000 2.106 300 E HA -0.218 4.128 4.350 -0.006 0.000 0.192 300 E C 1.812 178.425 176.600 0.021 0.000 0.984 300 E CA 1.877 58.294 56.400 0.028 0.000 0.806 300 E CB -0.171 29.538 29.700 0.014 0.000 0.750 300 E HN 0.871 nan 8.360 nan 0.000 0.458 301 N N -0.291 118.411 118.700 0.003 0.000 2.282 301 N HA 0.119 4.855 4.740 -0.006 0.000 0.185 301 N C 1.596 177.091 175.510 -0.026 0.000 1.099 301 N CA 0.879 53.918 53.050 -0.018 0.000 0.878 301 N CB -0.266 38.194 38.487 -0.044 0.000 0.993 301 N HN 0.093 nan 8.380 nan 0.000 0.481 302 A N 1.189 124.001 122.820 -0.013 0.000 1.896 302 A HA -0.152 4.164 4.320 -0.006 0.000 0.220 302 A C 2.466 180.078 177.584 0.048 0.000 1.206 302 A CA 2.613 54.655 52.037 0.008 0.000 0.647 302 A CB -1.458 17.696 19.000 0.257 0.000 0.828 302 A HN 0.503 nan 8.150 nan 0.000 0.455 303 A N -0.636 122.224 122.820 0.067 0.000 1.908 303 A HA -0.199 4.117 4.320 -0.006 0.000 0.218 303 A C 1.922 179.521 177.584 0.026 0.000 1.181 303 A CA 1.799 53.867 52.037 0.051 0.000 0.627 303 A CB -0.615 18.414 19.000 0.047 0.000 0.818 303 A HN 0.689 nan 8.150 nan 0.000 0.445 304 E N -0.350 119.859 120.200 0.015 0.000 2.077 304 E HA -0.151 4.195 4.350 -0.006 0.000 0.193 304 E C 1.882 178.484 176.600 0.004 0.000 0.989 304 E CA 1.272 57.677 56.400 0.008 0.000 0.800 304 E CB -0.303 29.400 29.700 0.005 0.000 0.746 304 E HN 0.698 nan 8.360 nan 0.000 0.452 305 I N 0.834 121.400 120.570 -0.008 0.000 2.315 305 I HA -0.231 3.935 4.170 -0.006 0.000 0.248 305 I C 2.432 178.547 176.117 -0.003 0.000 1.117 305 I CA 0.378 61.670 61.300 -0.014 0.000 1.404 305 I CB -0.117 37.853 38.000 -0.049 0.000 1.071 305 I HN 0.150 nan 8.210 nan 0.000 0.419 306 L N 1.198 122.425 121.223 0.005 0.000 2.012 306 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 306 L C 2.292 179.163 176.870 0.002 0.000 1.073 306 L CA 1.938 56.785 54.840 0.013 0.000 0.748 306 L CB -0.507 41.570 42.059 0.031 0.000 0.891 306 L HN 0.122 nan 8.230 nan 0.000 0.431 307 I N -1.116 119.454 120.570 -0.001 0.000 2.226 307 I HA -0.272 3.895 4.170 -0.006 0.000 0.245 307 I C 2.381 178.477 176.117 -0.035 0.000 1.100 307 I CA 1.059 62.349 61.300 -0.018 0.000 1.374 307 I CB -0.378 37.613 38.000 -0.014 0.000 1.057 307 I HN 0.342 nan 8.210 nan 0.000 0.413 308 L N 1.371 122.591 121.223 -0.005 0.000 2.042 308 L HA -0.178 4.158 4.340 -0.006 0.000 0.210 308 L C 2.518 179.405 176.870 0.030 0.000 1.076 308 L CA 2.183 57.043 54.840 0.033 0.000 0.749 308 L CB -0.731 41.373 42.059 0.075 0.000 0.893 308 L HN 0.190 nan 8.230 nan 0.000 0.432 309 A N -1.335 121.494 122.820 0.016 0.000 2.067 309 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 309 A C 1.905 179.476 177.584 -0.021 0.000 1.158 309 A CA 1.598 53.644 52.037 0.015 0.000 0.661 309 A CB -0.574 18.431 19.000 0.008 0.000 0.801 309 A HN 0.549 nan 8.150 nan 0.000 0.452 310 D N 0.001 120.370 120.400 -0.052 0.000 2.213 310 D HA -0.006 4.631 4.640 -0.006 0.000 0.205 310 D C 1.780 178.002 176.300 -0.129 0.000 0.961 310 D CA 0.774 54.733 54.000 -0.068 0.000 0.853 310 D CB -0.142 40.625 40.800 -0.055 0.000 0.967 310 D HN 0.461 nan 8.370 nan 0.000 0.496 311 L N 0.187 121.265 121.223 -0.241 0.000 2.395 311 L HA -0.035 4.301 4.340 -0.006 0.000 0.218 311 L C 1.099 177.617 176.870 -0.587 0.000 1.130 311 L CA 0.816 55.402 54.840 -0.423 0.000 0.826 311 L CB -0.083 41.644 42.059 -0.553 0.000 0.941 311 L HN 0.067 nan 8.230 nan 0.000 0.451 312 H N -1.338 117.717 119.070 -0.025 0.000 2.567 312 H HA 0.258 4.810 4.556 -0.006 0.000 0.267 312 H C 0.607 175.916 175.328 -0.033 0.000 1.148 312 H CA -0.363 55.666 56.048 -0.031 0.000 1.031 312 H CB 0.686 30.429 29.762 -0.031 0.000 1.691 312 H HN 0.049 nan 8.280 nan 0.000 0.588 313 S N 0.855 116.564 115.700 0.014 0.000 3.491 313 S HA -0.199 4.267 4.470 -0.006 0.000 0.371 313 S C 0.772 175.380 174.600 0.014 0.000 0.980 313 S CA 0.484 58.687 58.200 0.005 0.000 1.204 313 S CB -1.373 61.827 63.200 -0.001 0.000 0.915 313 S HN 0.662 nan 8.310 nan 0.000 0.482 314 A N 0.631 123.464 122.820 0.021 0.000 2.910 314 A HA 0.442 4.758 4.320 -0.006 0.000 0.316 314 A C 1.108 178.693 177.584 0.003 0.000 1.493 314 A CA -0.574 51.471 52.037 0.013 0.000 1.150 314 A CB 0.172 19.186 19.000 0.023 0.000 1.159 314 A HN 0.338 nan 8.150 nan 0.000 0.526 315 D N 0.938 121.337 120.400 -0.001 0.000 2.103 315 D HA -0.231 4.405 4.640 -0.006 0.000 0.190 315 D C 1.815 178.115 176.300 -0.001 0.000 0.997 315 D CA 1.869 55.868 54.000 -0.002 0.000 0.833 315 D CB -0.101 40.697 40.800 -0.003 0.000 0.961 315 D HN 0.740 nan 8.370 nan 0.000 0.447 316 Q N -0.328 119.470 119.800 -0.004 0.000 2.135 316 Q HA -0.146 4.191 4.340 -0.006 0.000 0.204 316 Q C 2.299 178.297 176.000 -0.004 0.000 0.981 316 Q CA 0.594 56.395 55.803 -0.004 0.000 0.856 316 Q CB -0.184 28.550 28.738 -0.007 0.000 0.902 316 Q HN 0.195 nan 8.270 nan 0.000 0.425 317 L N 1.378 122.597 121.223 -0.006 0.000 2.046 317 L HA -0.195 4.141 4.340 -0.006 0.000 0.208 317 L C 2.277 179.147 176.870 -0.000 0.000 1.077 317 L CA 1.888 56.723 54.840 -0.008 0.000 0.747 317 L CB -0.471 41.583 42.059 -0.008 0.000 0.896 317 L HN 0.039 nan 8.230 nan 0.000 0.432 318 K N -1.253 119.149 120.400 0.004 0.000 1.991 318 K HA -0.190 4.126 4.320 -0.006 0.000 0.212 318 K C 1.918 178.530 176.600 0.020 0.000 1.049 318 K CA 2.185 58.479 56.287 0.010 0.000 0.932 318 K CB -0.453 32.051 32.500 0.006 0.000 0.717 318 K HN 0.354 nan 8.250 nan 0.000 0.441 319 T N 1.573 116.136 114.554 0.016 0.000 2.699 319 T HA -0.157 4.189 4.350 -0.006 0.000 0.268 319 T C 1.826 176.546 174.700 0.033 0.000 1.036 319 T CA 1.423 63.536 62.100 0.021 0.000 1.147 319 T CB -0.157 68.719 68.868 0.013 0.000 0.862 319 T HN 0.328 nan 8.240 nan 0.000 0.446 320 Q N 0.269 120.086 119.800 0.028 0.000 2.230 320 Q HA 0.159 4.495 4.340 -0.006 0.000 0.202 320 Q C 2.617 178.663 176.000 0.077 0.000 0.963 320 Q CA 1.149 56.976 55.803 0.040 0.000 0.866 320 Q CB -0.476 28.270 28.738 0.013 0.000 0.931 320 Q HN 0.599 nan 8.270 nan 0.000 0.452 321 A N 0.179 123.034 122.820 0.058 0.000 1.930 321 A HA -0.056 4.260 4.320 -0.006 0.000 0.215 321 A C 2.397 180.070 177.584 0.149 0.000 1.176 321 A CA 0.982 53.069 52.037 0.083 0.000 0.632 321 A CB -0.420 18.602 19.000 0.036 0.000 0.819 321 A HN 0.177 nan 8.150 nan 0.000 0.445 322 V N 0.760 120.736 119.914 0.102 0.000 2.307 322 V HA -0.225 3.891 4.120 -0.006 0.000 0.245 322 V C 2.169 178.333 176.094 0.117 0.000 1.045 322 V CA 2.282 64.640 62.300 0.097 0.000 1.024 322 V CB -0.788 31.070 31.823 0.058 0.000 0.651 322 V HN 0.491 nan 8.190 nan 0.000 0.449 323 D N -0.338 120.128 120.400 0.111 0.000 2.092 323 D HA -0.201 4.435 4.640 -0.006 0.000 0.193 323 D C 1.888 178.278 176.300 0.150 0.000 0.994 323 D CA 1.454 55.513 54.000 0.100 0.000 0.828 323 D CB -0.478 40.361 40.800 0.065 0.000 0.963 323 D HN 0.406 nan 8.370 nan 0.000 0.450 324 F N 1.548 121.532 119.950 0.056 0.000 2.043 324 F HA -0.247 4.276 4.527 -0.006 0.000 0.297 324 F C 2.296 178.219 175.800 0.204 0.000 1.118 324 F CA 1.486 59.559 58.000 0.123 0.000 1.202 324 F CB -0.415 38.669 39.000 0.141 0.000 0.965 324 F HN -0.109 nan 8.300 nan 0.000 0.482 325 I N 0.337 121.110 120.570 0.339 0.000 2.194 325 I HA -0.405 3.761 4.170 -0.006 0.000 0.246 325 I C 2.170 178.333 176.117 0.077 0.000 1.093 325 I CA 1.472 62.895 61.300 0.204 0.000 1.355 325 I CB -0.704 37.412 38.000 0.193 0.000 1.046 325 I HN 0.286 nan 8.210 nan 0.000 0.413 326 N N 0.559 119.298 118.700 0.065 0.000 2.028 326 N HA -0.262 4.474 4.740 -0.006 0.000 0.194 326 N C 1.889 177.384 175.510 -0.025 0.000 1.050 326 N CA 1.558 54.623 53.050 0.025 0.000 0.848 326 N CB -0.879 37.632 38.487 0.039 0.000 1.038 326 N HN 0.337 nan 8.380 nan 0.000 0.423 327 Y N 1.863 122.048 120.300 -0.192 0.000 2.283 327 Y HA -0.212 4.335 4.550 -0.006 0.000 0.285 327 Y C 0.801 176.444 175.900 -0.429 0.000 1.176 327 Y CA 1.515 59.422 58.100 -0.322 0.000 1.229 327 Y CB -0.355 37.844 38.460 -0.436 0.000 0.975 327 Y HN 0.234 nan 8.280 nan 0.000 0.537 328 H N 0.458 119.391 119.070 -0.229 0.000 2.640 328 H HA 0.523 5.075 4.556 -0.007 0.000 0.220 328 H C 0.210 175.417 175.328 -0.201 0.000 1.852 328 H CA 0.303 56.175 56.048 -0.294 0.000 1.275 328 H CB -0.664 28.889 29.762 -0.349 0.000 1.675 328 H HN 0.335 nan 8.280 nan 0.000 0.523 329 A N 0.000 122.736 122.820 -0.139 0.000 2.254 329 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 329 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 329 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486