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 2hmm_1_B DATA FIRST_RESID 3 DATA SEQUENCE INIQEDKLVS AHDAEEILRF FNCHDSALQQ EATTLLTQEA HLLDIQAYRA DATA SEQUENCE WLEHCVGSEV QYQVISRELR AASERRYKLN EAMNVYNENF QQLKVRVEHQ DATA SEQUENCE LDPQNWGNSP KLRFTRFITN VQAAMDVNDK ELLHIRSNVI LHRARRGNQV DATA SEQUENCE DVFYAAREDK WKRGEGGVRK LVQRFVDYPE RILQTHNLMV FL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.084 176.117 -0.055 0.000 1.063 3 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 3 I CB 0.000 37.943 38.000 -0.094 0.000 1.214 4 N N 5.799 124.476 118.700 -0.037 0.000 2.462 4 N HA 0.365 5.105 4.740 -0.000 0.000 0.242 4 N C 0.563 176.062 175.510 -0.019 0.000 1.010 4 N CA -0.474 52.561 53.050 -0.025 0.000 0.939 4 N CB 0.992 39.469 38.487 -0.018 0.000 1.127 4 N HN 0.683 nan 8.380 nan 0.000 0.509 5 I N 0.569 121.129 120.570 -0.016 0.000 3.291 5 I HA -0.033 4.137 4.170 -0.000 0.000 0.279 5 I C 0.782 176.897 176.117 -0.003 0.000 1.294 5 I CA 0.522 61.816 61.300 -0.009 0.000 1.428 5 I CB 0.115 38.112 38.000 -0.005 0.000 1.070 5 I HN 0.299 nan 8.210 nan 0.000 0.478 6 Q N 1.713 121.511 119.800 -0.004 0.000 2.187 6 Q HA -0.067 4.273 4.340 -0.000 0.000 0.199 6 Q C 1.859 177.859 176.000 -0.001 0.000 0.957 6 Q CA 1.544 57.347 55.803 -0.001 0.000 0.857 6 Q CB -0.052 28.685 28.738 -0.002 0.000 0.929 6 Q HN 0.649 nan 8.270 nan 0.000 0.453 7 E N 0.137 120.335 120.200 -0.004 0.000 2.075 7 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 7 E C 0.087 176.686 176.600 -0.002 0.000 0.969 7 E CA 0.368 56.767 56.400 -0.003 0.000 0.815 7 E CB 0.277 29.975 29.700 -0.004 0.000 0.776 7 E HN 0.121 nan 8.360 nan 0.000 0.457 8 D N 1.449 121.846 120.400 -0.004 0.000 2.517 8 D HA 0.034 4.673 4.640 -0.000 0.000 0.220 8 D C 0.560 176.860 176.300 0.001 0.000 1.158 8 D CA 0.087 54.085 54.000 -0.003 0.000 0.992 8 D CB 0.460 41.254 40.800 -0.009 0.000 1.058 8 D HN -0.016 nan 8.370 nan 0.000 0.516 9 K N 1.226 121.629 120.400 0.004 0.000 2.280 9 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 9 K C 1.524 178.131 176.600 0.011 0.000 1.047 9 K CA 0.560 56.851 56.287 0.007 0.000 0.942 9 K CB 0.459 32.962 32.500 0.007 0.000 0.739 9 K HN 0.434 nan 8.250 nan 0.000 0.457 10 L N 1.071 122.300 121.223 0.011 0.000 2.592 10 L HA 0.063 4.403 4.340 -0.000 0.000 0.227 10 L C 0.437 177.319 176.870 0.021 0.000 1.127 10 L CA -0.138 54.711 54.840 0.015 0.000 0.884 10 L CB 0.240 42.307 42.059 0.013 0.000 1.065 10 L HN -0.211 nan 8.230 nan 0.000 0.457 11 V N 0.582 120.506 119.914 0.017 0.000 2.432 11 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 11 V C 0.714 176.826 176.094 0.029 0.000 1.043 11 V CA -0.597 61.715 62.300 0.020 0.000 0.925 11 V CB 1.335 33.161 31.823 0.005 0.000 0.985 11 V HN 0.337 nan 8.190 nan 0.000 0.466 12 S N 4.328 120.057 115.700 0.049 0.000 2.592 12 S HA 0.446 4.915 4.470 -0.000 0.000 0.271 12 S C 1.369 176.002 174.600 0.056 0.000 1.326 12 S CA 0.022 58.261 58.200 0.064 0.000 1.024 12 S CB 1.528 64.790 63.200 0.102 0.000 0.921 12 S HN 1.055 nan 8.310 nan 0.000 0.527 13 A N 1.412 124.266 122.820 0.055 0.000 1.917 13 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 13 A C 2.071 179.682 177.584 0.045 0.000 1.182 13 A CA 2.305 54.365 52.037 0.037 0.000 0.633 13 A CB -1.766 17.255 19.000 0.036 0.000 0.819 13 A HN 1.145 nan 8.150 nan 0.000 0.448 14 H N 0.014 119.087 119.070 0.005 0.000 2.319 14 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 14 H C 1.562 176.905 175.328 0.025 0.000 1.092 14 H CA 2.131 58.183 56.048 0.006 0.000 1.302 14 H CB -0.143 29.626 29.762 0.012 0.000 1.373 14 H HN 0.410 nan 8.280 nan 0.000 0.497 15 D N 0.075 120.505 120.400 0.051 0.000 2.117 15 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 15 D C 2.237 178.503 176.300 -0.056 0.000 0.987 15 D CA 1.358 55.364 54.000 0.010 0.000 0.829 15 D CB -0.677 40.173 40.800 0.084 0.000 0.961 15 D HN 0.568 nan 8.370 nan 0.000 0.460 16 A N 0.889 123.677 122.820 -0.054 0.000 1.933 16 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 16 A C 2.072 179.587 177.584 -0.116 0.000 1.175 16 A CA 1.507 53.495 52.037 -0.081 0.000 0.628 16 A CB -0.515 18.448 19.000 -0.061 0.000 0.814 16 A HN 0.207 nan 8.150 nan 0.000 0.444 17 E N -0.345 119.774 120.200 -0.136 0.000 2.051 17 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 17 E C 2.009 178.491 176.600 -0.196 0.000 0.991 17 E CA 1.245 57.546 56.400 -0.165 0.000 0.799 17 E CB -0.123 29.470 29.700 -0.178 0.000 0.748 17 E HN 0.519 nan 8.360 nan 0.000 0.449 18 E N 0.598 120.666 120.200 -0.219 0.000 2.110 18 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 18 E C 2.164 178.776 176.600 0.019 0.000 0.988 18 E CA 0.521 56.844 56.400 -0.129 0.000 0.804 18 E CB -0.123 29.537 29.700 -0.068 0.000 0.745 18 E HN 0.277 nan 8.360 nan 0.000 0.458 19 I N 0.877 121.452 120.570 0.007 0.000 2.127 19 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 19 I C 2.472 178.567 176.117 -0.037 0.000 1.075 19 I CA 0.831 62.139 61.300 0.013 0.000 1.334 19 I CB -0.706 37.173 38.000 -0.202 0.000 1.040 19 I HN 0.149 nan 8.210 nan 0.000 0.405 20 L N 1.110 122.251 121.223 -0.136 0.000 2.081 20 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 20 L C 2.752 179.575 176.870 -0.078 0.000 1.080 20 L CA 1.819 56.591 54.840 -0.113 0.000 0.754 20 L CB -0.825 41.160 42.059 -0.124 0.000 0.893 20 L HN 0.193 nan 8.230 nan 0.000 0.433 21 R N -1.748 118.622 120.500 -0.217 0.000 2.120 21 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 21 R C 1.795 177.850 176.300 -0.409 0.000 1.123 21 R CA 1.805 57.648 56.100 -0.428 0.000 0.975 21 R CB -0.211 29.632 30.300 -0.762 0.000 0.866 21 R HN 0.379 nan 8.270 nan 0.000 0.446 22 F N -1.694 118.340 119.950 0.140 0.000 2.678 22 F HA 0.175 4.702 4.527 -0.000 0.000 0.291 22 F C 1.288 177.247 175.800 0.266 0.000 1.123 22 F CA -0.134 57.985 58.000 0.199 0.000 1.395 22 F CB -0.012 39.116 39.000 0.213 0.000 1.121 22 F HN -0.106 nan 8.300 nan 0.000 0.592 23 F N 0.458 120.506 119.950 0.162 0.000 2.661 23 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 23 F C 2.068 177.913 175.800 0.075 0.000 1.137 23 F CA 0.443 58.507 58.000 0.106 0.000 1.454 23 F CB -0.724 38.314 39.000 0.065 0.000 1.103 23 F HN -0.057 nan 8.300 nan 0.000 0.577 24 N N -0.721 118.110 118.700 0.218 0.000 2.148 24 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 24 N C 0.325 175.891 175.510 0.094 0.000 1.031 24 N CA 1.218 54.339 53.050 0.119 0.000 0.848 24 N CB 0.043 38.563 38.487 0.055 0.000 1.005 24 N HN 0.189 nan 8.380 nan 0.000 0.427 25 C N 1.264 120.624 119.300 0.100 0.000 3.296 25 C HA 0.309 4.769 4.460 -0.000 0.000 0.317 25 C C -0.874 174.179 174.990 0.106 0.000 1.040 25 C CA -0.839 58.228 59.018 0.081 0.000 1.352 25 C CB -1.379 26.386 27.740 0.043 0.000 1.797 25 C HN 0.421 nan 8.230 nan 0.000 0.552 26 H N 2.668 121.757 119.070 0.032 0.000 2.690 26 H HA 0.524 5.080 4.556 -0.000 0.000 0.314 26 H C -0.315 175.028 175.328 0.026 0.000 1.069 26 H CA 1.235 57.302 56.048 0.032 0.000 1.436 26 H CB 0.802 30.564 29.762 0.000 0.000 1.462 26 H HN 0.750 nan 8.280 nan 0.000 0.511 27 D N 2.690 122.836 120.400 -0.424 0.000 2.453 27 D HA 0.167 4.807 4.640 -0.000 0.000 0.238 27 D C 0.376 176.426 176.300 -0.418 0.000 1.088 27 D CA -0.417 53.399 54.000 -0.307 0.000 0.854 27 D CB 1.182 41.899 40.800 -0.139 0.000 1.076 27 D HN 0.559 nan 8.370 nan 0.000 0.533 28 S N 2.158 117.685 115.700 -0.288 0.000 2.383 28 S HA -0.161 4.308 4.470 -0.000 0.000 0.229 28 S C 1.954 176.501 174.600 -0.088 0.000 1.030 28 S CA 1.179 59.296 58.200 -0.139 0.000 1.002 28 S CB -0.042 63.171 63.200 0.021 0.000 0.829 28 S HN 0.655 nan 8.310 nan 0.000 0.467 29 A N 1.145 123.921 122.820 -0.075 0.000 1.930 29 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 29 A C 2.068 179.617 177.584 -0.059 0.000 1.175 29 A CA 0.982 52.989 52.037 -0.050 0.000 0.627 29 A CB -0.566 18.412 19.000 -0.037 0.000 0.815 29 A HN 0.390 nan 8.150 nan 0.000 0.443 30 L N -0.194 120.982 121.223 -0.079 0.000 2.093 30 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 30 L C 2.508 179.338 176.870 -0.068 0.000 1.085 30 L CA 1.900 56.700 54.840 -0.067 0.000 0.755 30 L CB -0.585 41.438 42.059 -0.060 0.000 0.904 30 L HN 0.402 nan 8.230 nan 0.000 0.435 31 Q N -0.829 118.921 119.800 -0.084 0.000 2.079 31 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 31 Q C 2.194 178.169 176.000 -0.042 0.000 0.974 31 Q CA 1.662 57.436 55.803 -0.049 0.000 0.840 31 Q CB -0.464 28.262 28.738 -0.019 0.000 0.898 31 Q HN 0.612 nan 8.270 nan 0.000 0.430 32 Q N 0.712 120.489 119.800 -0.039 0.000 2.079 32 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 32 Q C 2.093 178.065 176.000 -0.047 0.000 0.974 32 Q CA 1.283 57.067 55.803 -0.032 0.000 0.840 32 Q CB -0.036 28.690 28.738 -0.020 0.000 0.898 32 Q HN 0.461 nan 8.270 nan 0.000 0.430 33 E N 0.360 120.525 120.200 -0.057 0.000 2.058 33 E HA -0.261 4.088 4.350 -0.000 0.000 0.194 33 E C 1.897 178.423 176.600 -0.125 0.000 0.997 33 E CA 1.155 57.509 56.400 -0.076 0.000 0.801 33 E CB -0.126 29.531 29.700 -0.072 0.000 0.746 33 E HN 0.362 nan 8.360 nan 0.000 0.450 34 A N 0.366 123.102 122.820 -0.139 0.000 1.908 34 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 34 A C 2.409 179.890 177.584 -0.173 0.000 1.181 34 A CA 2.236 54.149 52.037 -0.208 0.000 0.627 34 A CB -1.077 17.836 19.000 -0.144 0.000 0.818 34 A HN 0.381 nan 8.150 nan 0.000 0.445 35 T N -0.279 114.217 114.554 -0.096 0.000 2.708 35 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 35 T C 2.032 176.699 174.700 -0.054 0.000 1.037 35 T CA 1.971 64.037 62.100 -0.058 0.000 1.146 35 T CB -0.587 68.263 68.868 -0.029 0.000 0.865 35 T HN 0.581 nan 8.240 nan 0.000 0.435 36 T N 2.437 116.957 114.554 -0.057 0.000 2.684 36 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 36 T C 1.879 176.552 174.700 -0.046 0.000 1.036 36 T CA 0.726 62.804 62.100 -0.035 0.000 1.148 36 T CB -0.454 68.397 68.868 -0.028 0.000 0.863 36 T HN 0.036 nan 8.240 nan 0.000 0.436 37 L N 0.804 121.949 121.223 -0.131 0.000 2.013 37 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 37 L C 2.326 179.117 176.870 -0.131 0.000 1.073 37 L CA 1.606 56.318 54.840 -0.213 0.000 0.753 37 L CB -1.103 40.617 42.059 -0.565 0.000 0.890 37 L HN 0.310 nan 8.230 nan 0.000 0.432 38 L N -2.049 119.092 121.223 -0.137 0.000 2.109 38 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 38 L C 2.282 179.195 176.870 0.071 0.000 1.086 38 L CA 1.156 56.001 54.840 0.009 0.000 0.760 38 L CB -0.832 41.229 42.059 0.004 0.000 0.910 38 L HN 0.229 nan 8.230 nan 0.000 0.437 39 T N -0.757 113.820 114.554 0.039 0.000 2.746 39 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 39 T C 1.923 176.686 174.700 0.104 0.000 1.039 39 T CA 1.295 63.427 62.100 0.054 0.000 1.142 39 T CB -0.123 68.764 68.868 0.030 0.000 0.866 39 T HN 0.362 nan 8.240 nan 0.000 0.444 40 Q N 0.442 120.310 119.800 0.114 0.000 2.084 40 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 40 Q C 2.444 178.564 176.000 0.200 0.000 0.978 40 Q CA 1.151 57.046 55.803 0.154 0.000 0.844 40 Q CB -0.126 28.694 28.738 0.137 0.000 0.898 40 Q HN 0.577 nan 8.270 nan 0.000 0.426 41 E N 0.473 120.821 120.200 0.246 0.000 2.058 41 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 41 E C 1.883 178.617 176.600 0.223 0.000 0.997 41 E CA 1.141 57.749 56.400 0.347 0.000 0.801 41 E CB -0.054 29.932 29.700 0.477 0.000 0.746 41 E HN 0.343 nan 8.360 nan 0.000 0.450 42 A N 0.155 123.069 122.820 0.157 0.000 1.972 42 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 42 A C 1.971 179.593 177.584 0.063 0.000 1.169 42 A CA 1.749 53.828 52.037 0.069 0.000 0.635 42 A CB -0.816 18.209 19.000 0.042 0.000 0.810 42 A HN 0.537 nan 8.150 nan 0.000 0.446 43 H N -0.601 118.460 119.070 -0.016 0.000 2.326 43 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 43 H C 1.951 177.244 175.328 -0.059 0.000 1.081 43 H CA 1.236 57.260 56.048 -0.040 0.000 1.334 43 H CB -0.068 29.682 29.762 -0.020 0.000 1.385 43 H HN 0.396 nan 8.280 nan 0.000 0.504 44 L N 0.410 121.674 121.223 0.068 0.000 2.012 44 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 44 L C 2.598 179.379 176.870 -0.148 0.000 1.073 44 L CA 0.990 55.809 54.840 -0.036 0.000 0.748 44 L CB -0.343 41.759 42.059 0.072 0.000 0.891 44 L HN 0.357 nan 8.230 nan 0.000 0.431 45 L N -0.673 120.434 121.223 -0.193 0.000 2.046 45 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 45 L C 2.226 178.859 176.870 -0.396 0.000 1.077 45 L CA 1.086 55.677 54.840 -0.416 0.000 0.747 45 L CB -0.600 41.206 42.059 -0.423 0.000 0.896 45 L HN 0.254 nan 8.230 nan 0.000 0.432 46 D N 0.327 120.621 120.400 -0.176 0.000 2.178 46 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 46 D C 1.915 178.193 176.300 -0.037 0.000 0.980 46 D CA 1.363 55.324 54.000 -0.065 0.000 0.842 46 D CB -0.060 40.732 40.800 -0.013 0.000 0.948 46 D HN 0.527 nan 8.370 nan 0.000 0.472 47 I N -2.153 118.379 120.570 -0.064 0.000 3.735 47 I HA 0.115 4.285 4.170 -0.000 0.000 0.310 47 I C -0.216 175.794 176.117 -0.180 0.000 1.270 47 I CA 0.027 61.294 61.300 -0.056 0.000 1.207 47 I CB -0.210 37.790 38.000 -0.000 0.000 1.013 47 I HN -0.171 nan 8.210 nan 0.000 0.452 48 Q N 0.593 120.146 119.800 -0.411 0.000 2.494 48 Q HA -0.198 4.142 4.340 -0.000 0.000 0.272 48 Q C 0.585 176.184 176.000 -0.668 0.000 1.145 48 Q CA 0.511 55.828 55.803 -0.809 0.000 0.943 48 Q CB -1.735 26.778 28.738 -0.374 0.000 1.338 48 Q HN 0.789 nan 8.270 nan 0.000 0.492 49 A N 0.052 122.604 122.820 -0.445 0.000 3.077 49 A HA 0.255 4.575 4.320 -0.000 0.000 0.255 49 A C 0.410 177.924 177.584 -0.116 0.000 1.728 49 A CA -0.189 51.725 52.037 -0.205 0.000 1.383 49 A CB -0.418 18.511 19.000 -0.117 0.000 1.097 49 A HN 0.401 nan 8.150 nan 0.000 0.634 50 Y N 0.232 120.555 120.300 0.037 0.000 2.224 50 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 50 Y C 2.453 178.453 175.900 0.167 0.000 1.146 50 Y CA 1.785 59.947 58.100 0.103 0.000 1.182 50 Y CB -0.259 38.249 38.460 0.079 0.000 0.983 50 Y HN 0.505 nan 8.280 nan 0.000 0.524 51 R N -0.296 120.342 120.500 0.231 0.000 2.075 51 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 51 R C 2.523 178.903 176.300 0.133 0.000 1.126 51 R CA 1.092 57.283 56.100 0.151 0.000 0.963 51 R CB -0.677 29.683 30.300 0.101 0.000 0.858 51 R HN 0.322 nan 8.270 nan 0.000 0.435 52 A N 0.674 123.565 122.820 0.118 0.000 1.933 52 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 52 A C 1.873 179.564 177.584 0.179 0.000 1.175 52 A CA 1.245 53.344 52.037 0.104 0.000 0.628 52 A CB -0.789 18.236 19.000 0.042 0.000 0.814 52 A HN 0.601 nan 8.150 nan 0.000 0.444 53 W N 0.698 122.001 121.300 0.005 0.000 2.354 53 W HA -0.171 4.489 4.660 -0.000 0.000 0.315 53 W C 1.782 178.293 176.519 -0.013 0.000 1.206 53 W CA 1.920 59.265 57.345 -0.000 0.000 1.290 53 W CB -0.536 28.894 29.460 -0.049 0.000 1.152 53 W HN 0.246 nan 8.180 nan 0.000 0.489 54 L N 0.481 121.640 121.223 -0.107 0.000 2.012 54 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 54 L C 2.509 179.339 176.870 -0.066 0.000 1.073 54 L CA 2.135 56.792 54.840 -0.305 0.000 0.748 54 L CB -0.959 40.984 42.059 -0.194 0.000 0.891 54 L HN 0.086 nan 8.230 nan 0.000 0.431 55 E N -1.256 118.968 120.200 0.040 0.000 2.072 55 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 55 E C 1.904 178.541 176.600 0.063 0.000 0.985 55 E CA 1.410 57.853 56.400 0.071 0.000 0.801 55 E CB -0.060 29.691 29.700 0.084 0.000 0.750 55 E HN 0.501 nan 8.360 nan 0.000 0.452 56 H N -1.560 117.490 119.070 -0.032 0.000 2.582 56 H HA 0.153 4.708 4.556 -0.000 0.000 0.269 56 H C 1.214 176.534 175.328 -0.014 0.000 0.962 56 H CA 0.699 56.742 56.048 -0.009 0.000 1.230 56 H CB 0.390 30.166 29.762 0.024 0.000 1.445 56 H HN 0.091 nan 8.280 nan 0.000 0.528 57 C N -0.153 119.058 119.300 -0.149 0.000 3.403 57 C HA 0.447 4.907 4.460 -0.000 0.000 0.317 57 C C -0.081 174.635 174.990 -0.458 0.000 1.346 57 C CA -0.494 58.400 59.018 -0.207 0.000 1.743 57 C CB 0.440 28.109 27.740 -0.119 0.000 2.308 57 C HN 0.147 nan 8.230 nan 0.000 0.675 58 V N 1.790 121.411 119.914 -0.489 0.000 2.409 58 V HA 0.674 4.793 4.120 -0.000 0.000 0.291 58 V C 0.617 176.607 176.094 -0.173 0.000 1.020 58 V CA -0.154 61.856 62.300 -0.483 0.000 0.848 58 V CB 1.115 32.478 31.823 -0.766 0.000 0.990 58 V HN 0.426 nan 8.190 nan 0.000 0.430 59 G N 2.314 110.993 108.800 -0.201 0.000 2.503 59 G HA2 0.341 4.300 3.960 -0.000 0.000 0.257 59 G HA3 0.341 4.300 3.960 -0.000 0.000 0.257 59 G C 1.135 175.960 174.900 -0.126 0.000 1.214 59 G CA 0.340 45.343 45.100 -0.160 0.000 0.839 59 G HN 0.957 nan 8.290 nan 0.000 0.559 60 S N 0.076 115.602 115.700 -0.291 0.000 2.419 60 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 60 S C 1.519 176.028 174.600 -0.152 0.000 1.016 60 S CA 1.565 59.508 58.200 -0.430 0.000 0.974 60 S CB -0.070 62.864 63.200 -0.444 0.000 0.786 60 S HN 0.740 nan 8.310 nan 0.000 0.492 61 E N 1.564 121.705 120.200 -0.099 0.000 2.403 61 E HA 0.219 4.569 4.350 -0.000 0.000 0.188 61 E C 0.347 176.936 176.600 -0.017 0.000 1.056 61 E CA -0.398 55.973 56.400 -0.047 0.000 0.892 61 E CB -0.413 29.253 29.700 -0.056 0.000 1.049 61 E HN 0.375 nan 8.360 nan 0.000 0.465 62 V N 1.510 121.425 119.914 0.001 0.000 2.788 62 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 62 V C -0.107 176.010 176.094 0.038 0.000 1.069 62 V CA 0.483 62.779 62.300 -0.007 0.000 1.173 62 V CB 0.983 32.791 31.823 -0.024 0.000 0.925 62 V HN 0.445 nan 8.190 nan 0.000 0.492 63 Q N 5.431 125.255 119.800 0.041 0.000 2.341 63 Q HA 0.313 4.653 4.340 -0.000 0.000 0.268 63 Q C -1.783 174.293 176.000 0.128 0.000 1.013 63 Q CA -0.699 55.156 55.803 0.087 0.000 0.798 63 Q CB 1.341 30.120 28.738 0.069 0.000 1.253 63 Q HN 0.850 nan 8.270 nan 0.000 0.457 64 Y N 3.835 124.159 120.300 0.041 0.000 2.402 64 Y HA 0.306 4.856 4.550 -0.000 0.000 0.332 64 Y C -1.173 174.797 175.900 0.116 0.000 0.960 64 Y CA -0.319 57.810 58.100 0.049 0.000 1.228 64 Y CB 1.236 39.704 38.460 0.013 0.000 1.120 64 Y HN 0.622 nan 8.280 nan 0.000 0.491 65 Q N 5.340 125.072 119.800 -0.113 0.000 2.304 65 Q HA 0.704 5.043 4.340 -0.000 0.000 0.270 65 Q C -2.173 173.778 176.000 -0.080 0.000 1.035 65 Q CA -0.850 54.984 55.803 0.051 0.000 0.781 65 Q CB 1.934 30.785 28.738 0.188 0.000 1.261 65 Q HN 0.565 nan 8.270 nan 0.000 0.444 66 V N 6.049 125.989 119.914 0.043 0.000 2.443 66 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 66 V C -0.080 176.051 176.094 0.062 0.000 1.021 66 V CA -0.677 61.626 62.300 0.005 0.000 0.848 66 V CB 1.293 33.206 31.823 0.149 0.000 0.998 66 V HN 0.782 nan 8.190 nan 0.000 0.424 67 I N 1.348 121.910 120.570 -0.012 0.000 2.676 67 I HA 0.853 5.023 4.170 -0.000 0.000 0.309 67 I C -0.055 176.113 176.117 0.086 0.000 0.990 67 I CA -0.223 61.112 61.300 0.059 0.000 1.168 67 I CB 2.182 40.245 38.000 0.105 0.000 1.343 67 I HN 0.524 nan 8.210 nan 0.000 0.482 68 S N 3.593 119.350 115.700 0.094 0.000 2.596 68 S HA 0.434 4.904 4.470 -0.000 0.000 0.318 68 S C -0.580 174.075 174.600 0.090 0.000 1.097 68 S CA -0.803 57.461 58.200 0.107 0.000 1.080 68 S CB 0.740 63.998 63.200 0.098 0.000 0.991 68 S HN 0.759 nan 8.310 nan 0.000 0.471 69 R N 3.471 124.025 120.500 0.090 0.000 2.265 69 R HA 0.280 4.619 4.340 -0.000 0.000 0.319 69 R C -0.067 176.277 176.300 0.074 0.000 1.006 69 R CA -0.441 55.709 56.100 0.082 0.000 0.880 69 R CB 0.734 31.083 30.300 0.082 0.000 1.077 69 R HN 0.747 nan 8.270 nan 0.000 0.454 70 E N 3.889 124.133 120.200 0.074 0.000 2.414 70 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 70 E C -0.579 176.057 176.600 0.060 0.000 1.000 70 E CA -0.209 56.232 56.400 0.069 0.000 0.914 70 E CB 0.646 30.397 29.700 0.086 0.000 0.948 70 E HN 0.492 nan 8.360 nan 0.000 0.444 71 L N 5.789 127.037 121.223 0.043 0.000 2.433 71 L HA 0.232 4.572 4.340 -0.000 0.000 0.275 71 L C 0.562 177.445 176.870 0.022 0.000 1.128 71 L CA 0.029 54.887 54.840 0.030 0.000 0.875 71 L CB 0.083 42.153 42.059 0.019 0.000 1.171 71 L HN 0.454 nan 8.230 nan 0.000 0.463 72 R N 2.430 122.946 120.500 0.027 0.000 2.888 72 R HA 0.685 5.025 4.340 -0.000 0.000 0.266 72 R C -0.611 175.697 176.300 0.015 0.000 1.020 72 R CA -1.023 55.089 56.100 0.021 0.000 0.963 72 R CB 1.797 32.131 30.300 0.057 0.000 1.197 72 R HN 0.598 nan 8.270 nan 0.000 0.481 73 A N 0.622 123.446 122.820 0.006 0.000 2.425 73 A HA 0.404 4.724 4.320 -0.000 0.000 0.249 73 A C 1.215 178.809 177.584 0.017 0.000 1.084 73 A CA 0.482 52.522 52.037 0.005 0.000 0.781 73 A CB 0.420 19.419 19.000 -0.003 0.000 1.019 73 A HN 0.859 nan 8.150 nan 0.000 0.490 74 A N 1.814 124.643 122.820 0.014 0.000 1.978 74 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 74 A C 2.218 179.813 177.584 0.019 0.000 1.170 74 A CA 2.261 54.309 52.037 0.018 0.000 0.636 74 A CB -0.729 18.279 19.000 0.014 0.000 0.810 74 A HN 1.690 nan 8.150 nan 0.000 0.448 75 S N -0.643 115.066 115.700 0.016 0.000 2.593 75 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 75 S C 0.528 175.142 174.600 0.023 0.000 0.966 75 S CA 0.350 58.560 58.200 0.017 0.000 0.914 75 S CB -0.232 62.975 63.200 0.012 0.000 0.776 75 S HN 0.462 nan 8.310 nan 0.000 0.523 76 E N 2.746 122.963 120.200 0.028 0.000 2.465 76 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 76 E C 1.040 177.670 176.600 0.050 0.000 0.980 76 E CA 0.103 56.528 56.400 0.042 0.000 0.927 76 E CB 0.467 30.200 29.700 0.056 0.000 0.934 76 E HN 0.416 nan 8.360 nan 0.000 0.459 77 R N 4.399 124.931 120.500 0.053 0.000 2.526 77 R HA 0.246 4.586 4.340 -0.000 0.000 0.346 77 R C 0.549 176.880 176.300 0.052 0.000 0.926 77 R CA 0.196 56.324 56.100 0.046 0.000 1.147 77 R CB -0.161 30.158 30.300 0.032 0.000 1.629 77 R HN 0.500 nan 8.270 nan 0.000 0.516 78 R N -0.794 119.750 120.500 0.074 0.000 2.164 78 R HA 0.246 4.585 4.340 -0.000 0.000 0.198 78 R C -0.319 176.047 176.300 0.110 0.000 1.028 78 R CA 0.056 56.203 56.100 0.077 0.000 1.083 78 R CB 0.203 30.548 30.300 0.074 0.000 1.026 78 R HN 0.002 nan 8.270 nan 0.000 0.514 79 Y N 2.454 122.759 120.300 0.009 0.000 2.436 79 Y HA 0.032 4.582 4.550 -0.000 0.000 0.336 79 Y C 0.281 176.187 175.900 0.011 0.000 1.049 79 Y CA 0.598 58.704 58.100 0.009 0.000 1.294 79 Y CB 0.574 39.040 38.460 0.010 0.000 1.179 79 Y HN -0.185 nan 8.280 nan 0.000 0.520 80 K N 6.450 126.676 120.400 -0.290 0.000 2.592 80 K HA 0.245 4.564 4.320 -0.000 0.000 0.203 80 K C -0.649 175.797 176.600 -0.256 0.000 1.070 80 K CA -0.078 56.093 56.287 -0.192 0.000 1.062 80 K CB 0.425 32.866 32.500 -0.097 0.000 0.814 80 K HN 0.581 nan 8.250 nan 0.000 0.502 81 L N 1.074 122.016 121.223 -0.469 0.000 2.468 81 L HA 0.185 4.525 4.340 -0.000 0.000 0.254 81 L C 0.192 176.981 176.870 -0.134 0.000 1.171 81 L CA -0.693 53.965 54.840 -0.305 0.000 0.809 81 L CB 0.243 42.069 42.059 -0.388 0.000 1.155 81 L HN 0.166 nan 8.230 nan 0.000 0.473 82 N N 0.911 119.571 118.700 -0.066 0.000 2.034 82 N HA -0.144 4.596 4.740 -0.000 0.000 0.293 82 N C 0.414 175.938 175.510 0.025 0.000 1.336 82 N CA 0.305 53.349 53.050 -0.011 0.000 0.819 82 N CB 0.263 38.753 38.487 0.005 0.000 1.071 82 N HN 0.559 nan 8.380 nan 0.000 0.495 83 E N 1.079 121.300 120.200 0.035 0.000 2.216 83 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 83 E C 0.121 176.764 176.600 0.071 0.000 0.988 83 E CA 0.438 56.875 56.400 0.062 0.000 0.834 83 E CB 0.321 30.055 29.700 0.056 0.000 0.772 83 E HN 0.658 nan 8.360 nan 0.000 0.479 84 A N 0.525 123.384 122.820 0.065 0.000 2.566 84 A HA 0.642 4.962 4.320 -0.000 0.000 0.292 84 A C -1.001 176.622 177.584 0.065 0.000 1.112 84 A CA -0.914 51.167 52.037 0.074 0.000 0.707 84 A CB 1.132 20.188 19.000 0.093 0.000 1.302 84 A HN 0.087 nan 8.150 nan 0.000 0.409 85 M N -0.091 119.547 119.600 0.064 0.000 2.724 85 M HA 0.613 5.093 4.480 -0.000 0.000 0.310 85 M C -1.018 175.319 176.300 0.062 0.000 1.217 85 M CA -0.677 54.655 55.300 0.053 0.000 0.894 85 M CB 0.950 33.573 32.600 0.038 0.000 1.719 85 M HN 0.322 nan 8.290 nan 0.000 0.479 86 N N 0.976 119.708 118.700 0.055 0.000 2.462 86 N HA 0.271 5.010 4.740 -0.000 0.000 0.242 86 N C 0.600 176.127 175.510 0.030 0.000 1.010 86 N CA -0.203 52.888 53.050 0.068 0.000 0.939 86 N CB 1.559 40.094 38.487 0.079 0.000 1.127 86 N HN 0.646 nan 8.380 nan 0.000 0.509 87 V N 2.186 122.120 119.914 0.033 0.000 2.343 87 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 87 V C 0.031 176.024 176.094 -0.169 0.000 1.051 87 V CA 1.559 63.825 62.300 -0.055 0.000 1.036 87 V CB -0.455 31.365 31.823 -0.004 0.000 0.654 87 V HN 0.542 nan 8.190 nan 0.000 0.451 88 Y N -0.755 119.583 120.300 0.064 0.000 2.477 88 Y HA 0.601 5.151 4.550 -0.000 0.000 0.347 88 Y C -0.019 175.955 175.900 0.124 0.000 0.981 88 Y CA -0.975 57.204 58.100 0.131 0.000 1.033 88 Y CB 1.650 40.271 38.460 0.269 0.000 1.245 88 Y HN -0.000 nan 8.280 nan 0.000 0.455 89 N N 2.280 121.149 118.700 0.282 0.000 2.824 89 N HA 0.116 4.856 4.740 -0.000 0.000 0.224 89 N C -1.970 173.657 175.510 0.195 0.000 1.418 89 N CA -0.329 52.850 53.050 0.215 0.000 0.743 89 N CB 0.471 39.042 38.487 0.141 0.000 1.395 89 N HN 0.517 nan 8.380 nan 0.000 0.548 90 E N 0.636 120.990 120.200 0.258 0.000 2.166 90 E HA 0.290 4.640 4.350 -0.000 0.000 0.275 90 E C 0.048 176.736 176.600 0.146 0.000 0.941 90 E CA -0.655 55.866 56.400 0.201 0.000 0.784 90 E CB 1.318 31.165 29.700 0.246 0.000 1.115 90 E HN 0.652 nan 8.360 nan 0.000 0.399 91 N N 0.808 119.567 118.700 0.098 0.000 2.364 91 N HA 0.053 4.792 4.740 -0.000 0.000 0.264 91 N C 0.625 176.177 175.510 0.070 0.000 1.263 91 N CA -0.578 52.525 53.050 0.089 0.000 0.959 91 N CB 0.374 38.911 38.487 0.083 0.000 1.204 91 N HN 0.384 nan 8.380 nan 0.000 0.550 92 F N -0.559 119.364 119.950 -0.044 0.000 2.126 92 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 92 F C 2.445 178.215 175.800 -0.051 0.000 1.096 92 F CA 1.846 59.797 58.000 -0.082 0.000 1.255 92 F CB -0.141 38.799 39.000 -0.101 0.000 0.997 92 F HN 0.565 nan 8.300 nan 0.000 0.479 93 Q N 0.528 120.422 119.800 0.156 0.000 2.119 93 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 93 Q C 2.104 178.103 176.000 -0.002 0.000 0.972 93 Q CA 1.873 57.727 55.803 0.085 0.000 0.847 93 Q CB -0.399 28.393 28.738 0.090 0.000 0.903 93 Q HN 0.569 nan 8.270 nan 0.000 0.433 94 Q N -0.604 119.198 119.800 0.004 0.000 2.079 94 Q HA -0.069 4.270 4.340 -0.000 0.000 0.200 94 Q C 2.121 178.114 176.000 -0.012 0.000 0.974 94 Q CA 1.365 57.172 55.803 0.008 0.000 0.840 94 Q CB -0.092 28.672 28.738 0.043 0.000 0.898 94 Q HN 0.368 nan 8.270 nan 0.000 0.430 95 L N 0.563 121.737 121.223 -0.082 0.000 2.042 95 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 95 L C 2.482 179.270 176.870 -0.136 0.000 1.076 95 L CA 1.285 56.050 54.840 -0.125 0.000 0.749 95 L CB -0.366 41.474 42.059 -0.365 0.000 0.893 95 L HN 0.170 nan 8.230 nan 0.000 0.432 96 K N -0.040 120.214 120.400 -0.243 0.000 2.057 96 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 96 K C 2.007 178.581 176.600 -0.043 0.000 1.049 96 K CA 1.327 57.519 56.287 -0.159 0.000 0.931 96 K CB -0.060 32.363 32.500 -0.128 0.000 0.714 96 K HN 0.026 nan 8.250 nan 0.000 0.440 97 V N 1.354 121.253 119.914 -0.025 0.000 2.282 97 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 97 V C 2.352 178.452 176.094 0.010 0.000 1.057 97 V CA 2.125 64.422 62.300 -0.005 0.000 1.032 97 V CB -0.489 31.326 31.823 -0.012 0.000 0.645 97 V HN 0.368 nan 8.190 nan 0.000 0.447 98 R N -0.740 119.770 120.500 0.017 0.000 2.096 98 R HA -0.118 4.221 4.340 -0.000 0.000 0.235 98 R C 2.188 178.498 176.300 0.016 0.000 1.127 98 R CA 1.370 57.485 56.100 0.025 0.000 0.968 98 R CB -0.496 29.856 30.300 0.085 0.000 0.861 98 R HN 0.415 nan 8.270 nan 0.000 0.440 99 V N 1.273 121.207 119.914 0.033 0.000 2.358 99 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 99 V C 2.150 178.244 176.094 -0.001 0.000 1.047 99 V CA 1.634 63.934 62.300 -0.001 0.000 1.035 99 V CB -0.324 31.542 31.823 0.071 0.000 0.658 99 V HN 0.265 nan 8.190 nan 0.000 0.452 100 E N -0.478 119.732 120.200 0.017 0.000 2.110 100 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 100 E C 2.135 178.737 176.600 0.003 0.000 0.988 100 E CA 1.277 57.685 56.400 0.013 0.000 0.804 100 E CB -0.546 29.163 29.700 0.015 0.000 0.745 100 E HN 0.736 nan 8.360 nan 0.000 0.458 101 H N 0.908 119.927 119.070 -0.084 0.000 2.352 101 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 101 H C 1.812 177.065 175.328 -0.124 0.000 1.097 101 H CA 1.371 57.354 56.048 -0.109 0.000 1.311 101 H CB 0.504 30.198 29.762 -0.113 0.000 1.377 101 H HN 0.055 nan 8.280 nan 0.000 0.504 102 Q N 0.322 120.018 119.800 -0.174 0.000 2.124 102 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 102 Q C 2.439 178.368 176.000 -0.118 0.000 0.977 102 Q CA 0.771 56.447 55.803 -0.211 0.000 0.850 102 Q CB -0.173 28.375 28.738 -0.317 0.000 0.901 102 Q HN 0.391 nan 8.270 nan 0.000 0.429 103 L N 0.927 122.112 121.223 -0.062 0.000 2.509 103 L HA 0.053 4.393 4.340 -0.000 0.000 0.222 103 L C 0.778 177.603 176.870 -0.076 0.000 1.123 103 L CA 0.332 55.160 54.840 -0.020 0.000 0.856 103 L CB -0.161 41.915 42.059 0.029 0.000 0.985 103 L HN 0.054 nan 8.230 nan 0.000 0.456 104 D N 1.116 121.432 120.400 -0.141 0.000 2.458 104 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 104 D C -1.471 174.700 176.300 -0.216 0.000 1.146 104 D CA -1.142 52.756 54.000 -0.170 0.000 0.877 104 D CB 1.603 42.277 40.800 -0.209 0.000 1.176 104 D HN 0.047 nan 8.370 nan 0.000 0.461 105 P HA -0.077 nan 4.420 nan 0.000 0.234 105 P C 0.410 177.508 177.300 -0.338 0.000 1.167 105 P CA 0.815 63.813 63.100 -0.171 0.000 0.763 105 P CB 0.335 31.985 31.700 -0.084 0.000 0.835 106 Q N -0.748 118.718 119.800 -0.558 0.000 2.220 106 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 106 Q C 0.410 175.512 176.000 -1.497 0.000 0.865 106 Q CA -0.318 54.705 55.803 -1.300 0.000 0.960 106 Q CB -0.103 28.105 28.738 -0.882 0.000 1.097 106 Q HN 0.072 nan 8.270 nan 0.000 0.493 107 N N 0.461 118.675 118.700 -0.811 0.000 2.434 107 N HA -0.049 4.691 4.740 -0.000 0.000 0.273 107 N C -0.125 175.141 175.510 -0.406 0.000 1.210 107 N CA 0.120 52.798 53.050 -0.621 0.000 0.992 107 N CB 0.028 38.212 38.487 -0.504 0.000 1.355 107 N HN 0.294 nan 8.380 nan 0.000 0.495 108 W N 1.969 123.238 121.300 -0.052 0.000 2.374 108 W HA 0.053 4.713 4.660 -0.000 0.000 0.288 108 W C 2.193 178.692 176.519 -0.034 0.000 1.218 108 W CA 0.191 57.516 57.345 -0.033 0.000 1.245 108 W CB -0.107 29.341 29.460 -0.021 0.000 1.126 108 W HN 0.525 nan 8.180 nan 0.000 0.545 109 G N 0.392 109.267 108.800 0.124 0.000 2.559 109 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.216 109 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.216 109 G C 1.162 176.078 174.900 0.027 0.000 1.126 109 G CA 0.587 45.726 45.100 0.065 0.000 0.778 109 G HN 0.112 nan 8.290 nan 0.000 0.543 110 N N 0.082 118.785 118.700 0.005 0.000 2.314 110 N HA 0.116 4.855 4.740 -0.000 0.000 0.200 110 N C -0.183 175.346 175.510 0.032 0.000 1.135 110 N CA 0.120 53.176 53.050 0.010 0.000 0.835 110 N CB 0.669 39.145 38.487 -0.018 0.000 0.989 110 N HN 0.139 nan 8.380 nan 0.000 0.478 111 S N 1.288 117.021 115.700 0.056 0.000 2.647 111 S HA 0.454 4.924 4.470 -0.000 0.000 0.300 111 S C -2.651 171.980 174.600 0.051 0.000 1.129 111 S CA -1.293 56.944 58.200 0.061 0.000 1.029 111 S CB 1.126 64.384 63.200 0.096 0.000 1.007 111 S HN -0.035 nan 8.310 nan 0.000 0.484 112 P HA 0.183 nan 4.420 nan 0.000 0.272 112 P C -0.657 176.654 177.300 0.020 0.000 1.230 112 P CA -0.521 62.593 63.100 0.023 0.000 0.788 112 P CB 0.426 32.133 31.700 0.012 0.000 0.949 113 K N 1.359 121.774 120.400 0.025 0.000 2.489 113 K HA 0.044 4.364 4.320 -0.000 0.000 0.278 113 K C -0.054 176.556 176.600 0.017 0.000 1.000 113 K CA -0.419 55.888 56.287 0.034 0.000 1.012 113 K CB 0.014 32.538 32.500 0.039 0.000 0.903 113 K HN 0.187 nan 8.250 nan 0.000 0.485 114 L N 3.602 124.840 121.223 0.024 0.000 2.472 114 L HA 0.207 4.547 4.340 -0.000 0.000 0.260 114 L C 0.517 177.352 176.870 -0.058 0.000 1.209 114 L CA 0.520 55.322 54.840 -0.065 0.000 0.817 114 L CB 0.419 42.412 42.059 -0.109 0.000 1.106 114 L HN 0.618 nan 8.230 nan 0.000 0.479 115 R N 1.557 121.943 120.500 -0.191 0.000 2.476 115 R HA 0.464 4.804 4.340 -0.000 0.000 0.305 115 R C -1.416 174.755 176.300 -0.216 0.000 0.965 115 R CA -0.397 55.651 56.100 -0.086 0.000 0.867 115 R CB 1.113 31.406 30.300 -0.012 0.000 1.176 115 R HN 0.281 nan 8.270 nan 0.000 0.447 116 F N 0.449 120.427 119.950 0.047 0.000 2.469 116 F HA 0.496 5.022 4.527 -0.000 0.000 0.332 116 F C 0.409 176.227 175.800 0.031 0.000 1.103 116 F CA -0.415 57.618 58.000 0.055 0.000 0.979 116 F CB 2.401 41.405 39.000 0.008 0.000 1.137 116 F HN 0.188 nan 8.300 nan 0.000 0.463 117 T N 2.906 117.600 114.554 0.233 0.000 2.937 117 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 117 T C -0.536 174.083 174.700 -0.135 0.000 0.991 117 T CA -0.887 61.196 62.100 -0.029 0.000 0.990 117 T CB 1.345 70.175 68.868 -0.064 0.000 0.991 117 T HN 0.434 nan 8.240 nan 0.000 0.440 118 R N 1.635 121.936 120.500 -0.331 0.000 2.589 118 R HA 0.687 5.026 4.340 -0.000 0.000 0.293 118 R C -1.270 174.718 176.300 -0.520 0.000 0.963 118 R CA -0.749 55.216 56.100 -0.226 0.000 0.905 118 R CB 1.314 31.578 30.300 -0.060 0.000 1.144 118 R HN 0.479 nan 8.270 nan 0.000 0.459 119 F N 3.488 123.469 119.950 0.051 0.000 2.496 119 F HA 0.412 4.939 4.527 -0.000 0.000 0.341 119 F C -0.284 175.545 175.800 0.047 0.000 1.134 119 F CA -0.915 57.106 58.000 0.036 0.000 0.968 119 F CB 1.146 40.161 39.000 0.025 0.000 1.205 119 F HN 0.099 nan 8.300 nan 0.000 0.436 120 I N 3.070 123.736 120.570 0.161 0.000 2.354 120 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 120 I C 0.298 176.479 176.117 0.107 0.000 0.989 120 I CA -0.374 60.999 61.300 0.122 0.000 1.188 120 I CB 1.270 39.321 38.000 0.085 0.000 1.342 120 I HN 0.675 nan 8.210 nan 0.000 0.457 121 T N 1.547 116.159 114.554 0.096 0.000 2.838 121 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 121 T C -0.016 174.711 174.700 0.045 0.000 1.113 121 T CA -0.676 61.466 62.100 0.070 0.000 1.008 121 T CB 1.501 70.415 68.868 0.077 0.000 1.259 121 T HN 0.458 nan 8.240 nan 0.000 0.520 122 N N -0.819 117.895 118.700 0.024 0.000 2.735 122 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 122 N C -0.328 175.163 175.510 -0.031 0.000 1.083 122 N CA 0.747 53.797 53.050 -0.001 0.000 0.703 122 N CB -1.860 36.632 38.487 0.008 0.000 1.005 122 N HN 0.681 nan 8.380 nan 0.000 0.550 123 V N 0.479 120.379 119.914 -0.024 0.000 2.521 123 V HA 0.081 4.201 4.120 -0.000 0.000 0.286 123 V C 0.754 176.795 176.094 -0.088 0.000 1.034 123 V CA 0.414 62.687 62.300 -0.045 0.000 1.045 123 V CB 1.087 32.895 31.823 -0.025 0.000 0.974 123 V HN 0.201 nan 8.190 nan 0.000 0.480 124 Q N 2.904 122.595 119.800 -0.183 0.000 2.397 124 Q HA 0.834 5.174 4.340 -0.000 0.000 0.275 124 Q C -0.787 175.160 176.000 -0.088 0.000 1.090 124 Q CA -0.774 54.875 55.803 -0.256 0.000 0.809 124 Q CB 2.751 31.032 28.738 -0.760 0.000 1.362 124 Q HN 0.844 nan 8.270 nan 0.000 0.431 125 A N 0.884 123.796 122.820 0.153 0.000 2.422 125 A HA 0.923 5.243 4.320 -0.000 0.000 0.302 125 A C -1.616 176.188 177.584 0.366 0.000 1.041 125 A CA -0.416 51.792 52.037 0.285 0.000 0.708 125 A CB 1.778 20.828 19.000 0.083 0.000 1.257 125 A HN 0.703 nan 8.150 nan 0.000 0.414 126 A N 2.621 125.650 122.820 0.349 0.000 2.488 126 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 126 A C -0.666 177.006 177.584 0.147 0.000 1.045 126 A CA -0.581 51.552 52.037 0.159 0.000 0.703 126 A CB 0.913 19.900 19.000 -0.022 0.000 1.271 126 A HN 0.759 nan 8.150 nan 0.000 0.400 127 M N 1.611 121.268 119.600 0.095 0.000 2.238 127 M HA 0.142 4.622 4.480 -0.000 0.000 0.347 127 M C 0.195 176.578 176.300 0.139 0.000 1.173 127 M CA -0.138 55.224 55.300 0.105 0.000 1.147 127 M CB -0.039 32.593 32.600 0.054 0.000 1.547 127 M HN 0.893 nan 8.290 nan 0.000 0.455 128 D N 0.987 121.510 120.400 0.206 0.000 2.443 128 D HA 0.073 4.712 4.640 -0.000 0.000 0.239 128 D C 0.989 177.335 176.300 0.076 0.000 1.136 128 D CA -0.031 54.093 54.000 0.207 0.000 0.879 128 D CB 1.070 41.994 40.800 0.207 0.000 1.195 128 D HN 0.352 nan 8.370 nan 0.000 0.443 129 V N 3.533 123.468 119.914 0.034 0.000 2.358 129 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 129 V C 1.551 177.654 176.094 0.015 0.000 1.047 129 V CA 1.574 63.879 62.300 0.008 0.000 1.035 129 V CB -0.432 31.381 31.823 -0.016 0.000 0.658 129 V HN 0.622 nan 8.190 nan 0.000 0.452 130 N N -1.000 117.715 118.700 0.024 0.000 2.368 130 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 130 N C 0.361 175.883 175.510 0.020 0.000 1.076 130 N CA 0.311 53.371 53.050 0.018 0.000 0.889 130 N CB 0.387 38.883 38.487 0.014 0.000 1.040 130 N HN 0.382 nan 8.380 nan 0.000 0.463 131 D N 0.813 121.232 120.400 0.031 0.000 2.464 131 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 131 D C 0.426 176.741 176.300 0.024 0.000 1.104 131 D CA -0.369 53.644 54.000 0.022 0.000 0.883 131 D CB 1.037 41.847 40.800 0.017 0.000 1.050 131 D HN -0.340 nan 8.370 nan 0.000 0.524 132 K N 1.447 121.857 120.400 0.017 0.000 2.360 132 K HA -0.072 4.247 4.320 -0.000 0.000 0.201 132 K C 0.917 177.527 176.600 0.016 0.000 1.046 132 K CA 0.962 57.259 56.287 0.017 0.000 0.940 132 K CB 0.145 32.651 32.500 0.010 0.000 0.748 132 K HN 0.537 nan 8.250 nan 0.000 0.465 133 E N -0.517 119.690 120.200 0.011 0.000 2.501 133 E HA 0.059 4.409 4.350 -0.000 0.000 0.201 133 E C -0.645 175.961 176.600 0.010 0.000 1.016 133 E CA -0.244 56.162 56.400 0.010 0.000 0.920 133 E CB 0.350 30.052 29.700 0.003 0.000 1.023 133 E HN -0.028 nan 8.360 nan 0.000 0.474 134 L N 2.061 123.287 121.223 0.004 0.000 2.265 134 L HA 0.315 4.654 4.340 -0.000 0.000 0.289 134 L C -1.067 175.788 176.870 -0.024 0.000 1.033 134 L CA -0.875 53.949 54.840 -0.028 0.000 0.814 134 L CB 1.019 43.039 42.059 -0.065 0.000 1.203 134 L HN -0.045 nan 8.230 nan 0.000 0.423 135 L N 5.609 126.835 121.223 0.006 0.000 2.272 135 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 135 L C -0.462 176.436 176.870 0.045 0.000 1.032 135 L CA 0.014 54.890 54.840 0.059 0.000 0.810 135 L CB 0.478 42.587 42.059 0.083 0.000 1.205 135 L HN 0.521 nan 8.230 nan 0.000 0.422 136 H N 6.782 125.943 119.070 0.151 0.000 2.690 136 H HA 0.391 4.947 4.556 -0.000 0.000 0.314 136 H C -0.607 174.919 175.328 0.331 0.000 1.069 136 H CA 0.046 56.225 56.048 0.219 0.000 1.436 136 H CB 1.105 30.924 29.762 0.094 0.000 1.462 136 H HN 0.531 nan 8.280 nan 0.000 0.511 137 I N 3.363 124.203 120.570 0.450 0.000 2.499 137 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 137 I C 0.114 176.425 176.117 0.323 0.000 1.048 137 I CA -0.569 60.925 61.300 0.325 0.000 1.062 137 I CB 2.429 40.498 38.000 0.116 0.000 1.238 137 I HN 0.321 nan 8.210 nan 0.000 0.426 138 R N 4.280 124.870 120.500 0.150 0.000 2.589 138 R HA 0.785 5.124 4.340 -0.000 0.000 0.293 138 R C -0.949 175.355 176.300 0.007 0.000 0.963 138 R CA -0.228 55.911 56.100 0.065 0.000 0.905 138 R CB 1.842 32.069 30.300 -0.123 0.000 1.144 138 R HN 0.864 nan 8.270 nan 0.000 0.459 139 S N 2.236 117.975 115.700 0.066 0.000 2.567 139 S HA 0.454 4.924 4.470 -0.000 0.000 0.270 139 S C -1.584 173.068 174.600 0.087 0.000 1.152 139 S CA -1.227 57.009 58.200 0.060 0.000 0.835 139 S CB 1.557 64.806 63.200 0.081 0.000 1.115 139 S HN 0.609 nan 8.310 nan 0.000 0.459 140 N N 0.092 118.842 118.700 0.084 0.000 2.370 140 N HA 0.716 5.456 4.740 -0.000 0.000 0.303 140 N C -1.431 174.156 175.510 0.128 0.000 1.103 140 N CA -0.615 52.498 53.050 0.104 0.000 0.848 140 N CB 1.886 40.429 38.487 0.094 0.000 1.235 140 N HN 0.668 nan 8.380 nan 0.000 0.496 141 V N 2.134 122.137 119.914 0.148 0.000 2.656 141 V HA 0.562 4.681 4.120 -0.000 0.000 0.307 141 V C -0.970 175.228 176.094 0.173 0.000 1.051 141 V CA -0.725 61.676 62.300 0.168 0.000 0.893 141 V CB 1.316 33.237 31.823 0.163 0.000 0.999 141 V HN 0.538 nan 8.190 nan 0.000 0.426 142 I N 7.056 127.740 120.570 0.190 0.000 2.354 142 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 142 I C -0.612 175.670 176.117 0.275 0.000 0.989 142 I CA -0.486 60.872 61.300 0.097 0.000 1.188 142 I CB 1.723 39.722 38.000 -0.002 0.000 1.342 142 I HN 0.466 nan 8.210 nan 0.000 0.457 143 L N 6.799 128.164 121.223 0.238 0.000 2.343 143 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 143 L C -0.802 176.322 176.870 0.423 0.000 0.996 143 L CA -0.484 54.559 54.840 0.339 0.000 0.831 143 L CB 1.083 43.310 42.059 0.282 0.000 1.232 143 L HN 0.612 nan 8.230 nan 0.000 0.413 144 H N 6.126 125.377 119.070 0.302 0.000 2.504 144 H HA 0.379 4.935 4.556 -0.000 0.000 0.322 144 H C -1.356 174.058 175.328 0.144 0.000 1.055 144 H CA -0.647 55.535 56.048 0.223 0.000 1.231 144 H CB 1.312 31.224 29.762 0.250 0.000 1.417 144 H HN 0.656 nan 8.280 nan 0.000 0.472 145 R N 3.919 124.308 120.500 -0.185 0.000 2.393 145 R HA 0.609 4.949 4.340 -0.000 0.000 0.315 145 R C -1.658 174.368 176.300 -0.456 0.000 0.952 145 R CA -0.716 55.160 56.100 -0.373 0.000 0.842 145 R CB 1.013 31.179 30.300 -0.224 0.000 1.163 145 R HN 0.642 nan 8.270 nan 0.000 0.450 146 A N 5.097 127.681 122.820 -0.393 0.000 2.355 146 A HA 0.717 5.037 4.320 -0.000 0.000 0.317 146 A C -0.992 176.475 177.584 -0.195 0.000 1.094 146 A CA -0.879 51.006 52.037 -0.253 0.000 0.764 146 A CB 1.071 20.017 19.000 -0.091 0.000 1.230 146 A HN 0.946 nan 8.150 nan 0.000 0.448 147 R N 1.451 121.863 120.500 -0.147 0.000 2.710 147 R HA 0.679 5.018 4.340 -0.000 0.000 0.270 147 R C -0.652 175.600 176.300 -0.080 0.000 1.021 147 R CA -0.923 55.110 56.100 -0.112 0.000 0.889 147 R CB 0.851 31.073 30.300 -0.130 0.000 1.243 147 R HN 0.677 nan 8.270 nan 0.000 0.464 148 R N 0.521 120.988 120.500 -0.055 0.000 3.525 148 R HA -0.249 4.090 4.340 -0.000 0.000 0.276 148 R C 0.727 177.008 176.300 -0.032 0.000 1.116 148 R CA 1.049 57.125 56.100 -0.041 0.000 0.745 148 R CB -1.981 28.289 30.300 -0.051 0.000 1.185 148 R HN 1.301 nan 8.270 nan 0.000 0.454 149 G N 0.650 109.435 108.800 -0.024 0.000 3.329 149 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.220 149 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.220 149 G C 0.358 175.252 174.900 -0.010 0.000 1.358 149 G CA 0.675 45.767 45.100 -0.013 0.000 0.856 149 G HN 0.614 nan 8.290 nan 0.000 0.551 150 N N 0.447 119.138 118.700 -0.016 0.000 2.184 150 N HA 0.232 4.972 4.740 -0.000 0.000 0.234 150 N C 0.183 175.684 175.510 -0.014 0.000 1.282 150 N CA 0.608 53.654 53.050 -0.008 0.000 0.877 150 N CB 0.223 38.711 38.487 0.001 0.000 1.184 150 N HN 0.700 nan 8.380 nan 0.000 0.510 151 Q N 1.083 120.857 119.800 -0.044 0.000 2.296 151 Q HA 0.503 4.843 4.340 -0.000 0.000 0.257 151 Q C -1.374 174.575 176.000 -0.085 0.000 0.942 151 Q CA -0.460 55.305 55.803 -0.063 0.000 0.939 151 Q CB 1.054 29.707 28.738 -0.142 0.000 1.198 151 Q HN 0.058 nan 8.270 nan 0.000 0.429 152 V N 4.506 124.383 119.914 -0.063 0.000 2.569 152 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 152 V C -1.069 174.956 176.094 -0.115 0.000 1.044 152 V CA -0.887 61.331 62.300 -0.136 0.000 0.874 152 V CB 2.047 33.827 31.823 -0.071 0.000 1.002 152 V HN 0.794 nan 8.190 nan 0.000 0.424 153 D N 3.299 123.587 120.400 -0.186 0.000 2.629 153 D HA 0.596 5.235 4.640 -0.000 0.000 0.250 153 D C -0.952 175.196 176.300 -0.255 0.000 1.126 153 D CA -0.204 53.673 54.000 -0.205 0.000 0.852 153 D CB 2.874 43.593 40.800 -0.134 0.000 1.335 153 D HN 0.283 nan 8.370 nan 0.000 0.518 154 V N 2.753 122.483 119.914 -0.308 0.000 2.444 154 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 154 V C -0.605 175.291 176.094 -0.330 0.000 1.022 154 V CA -0.751 61.437 62.300 -0.187 0.000 0.850 154 V CB 0.952 32.740 31.823 -0.058 0.000 0.992 154 V HN 0.323 nan 8.190 nan 0.000 0.426 155 F N 3.824 123.744 119.950 -0.049 0.000 2.480 155 F HA 0.746 5.273 4.527 -0.000 0.000 0.329 155 F C -0.499 175.248 175.800 -0.088 0.000 1.091 155 F CA -0.767 57.318 58.000 0.141 0.000 0.972 155 F CB 1.644 40.775 39.000 0.218 0.000 1.150 155 F HN 0.345 nan 8.300 nan 0.000 0.467 156 Y N 1.170 121.694 120.300 0.372 0.000 2.406 156 Y HA 0.750 5.300 4.550 -0.000 0.000 0.340 156 Y C -0.214 175.702 175.900 0.025 0.000 0.975 156 Y CA -1.164 57.029 58.100 0.155 0.000 1.056 156 Y CB 1.984 40.468 38.460 0.040 0.000 1.210 156 Y HN 0.781 nan 8.280 nan 0.000 0.448 157 A N 1.454 124.387 122.820 0.189 0.000 2.605 157 A HA 0.893 5.213 4.320 -0.000 0.000 0.294 157 A C -1.748 175.892 177.584 0.095 0.000 1.062 157 A CA -0.511 51.578 52.037 0.086 0.000 0.682 157 A CB 0.792 19.900 19.000 0.180 0.000 1.278 157 A HN 0.986 nan 8.150 nan 0.000 0.410 158 A N 1.125 123.981 122.820 0.059 0.000 2.292 158 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 158 A C -0.078 177.555 177.584 0.082 0.000 1.206 158 A CA -0.569 51.515 52.037 0.079 0.000 0.835 158 A CB 0.525 19.572 19.000 0.077 0.000 1.164 158 A HN 0.730 nan 8.150 nan 0.000 0.505 159 R N 2.222 122.790 120.500 0.113 0.000 2.343 159 R HA 0.394 4.734 4.340 -0.000 0.000 0.320 159 R C -1.115 175.306 176.300 0.202 0.000 0.956 159 R CA -0.358 55.820 56.100 0.131 0.000 0.836 159 R CB 1.918 32.305 30.300 0.146 0.000 1.151 159 R HN 0.746 nan 8.270 nan 0.000 0.450 160 E N 2.779 123.134 120.200 0.259 0.000 2.055 160 E HA 0.146 4.496 4.350 -0.000 0.000 0.274 160 E C -0.941 175.853 176.600 0.322 0.000 0.949 160 E CA -0.483 56.125 56.400 0.348 0.000 0.775 160 E CB 1.096 31.073 29.700 0.462 0.000 1.097 160 E HN 0.341 nan 8.360 nan 0.000 0.404 161 D N 2.487 123.089 120.400 0.338 0.000 2.228 161 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 161 D C -0.373 176.108 176.300 0.302 0.000 0.995 161 D CA -0.522 53.667 54.000 0.315 0.000 0.903 161 D CB 1.507 42.626 40.800 0.531 0.000 1.205 161 D HN 0.108 nan 8.370 nan 0.000 0.459 162 K N 0.908 121.390 120.400 0.137 0.000 2.345 162 K HA 0.491 4.811 4.320 -0.000 0.000 0.255 162 K C -1.081 175.537 176.600 0.030 0.000 0.934 162 K CA -0.762 55.552 56.287 0.045 0.000 0.801 162 K CB 1.864 34.308 32.500 -0.093 0.000 1.137 162 K HN 0.291 nan 8.250 nan 0.000 0.424 163 W N 1.991 123.254 121.300 -0.061 0.000 2.819 163 W HA 0.490 5.150 4.660 -0.000 0.000 0.337 163 W C -0.374 176.108 176.519 -0.061 0.000 1.077 163 W CA -0.555 56.764 57.345 -0.044 0.000 1.226 163 W CB 1.772 31.220 29.460 -0.019 0.000 1.419 163 W HN 0.346 nan 8.180 nan 0.000 0.502 164 K N 1.995 122.486 120.400 0.152 0.000 2.502 164 K HA 0.501 4.821 4.320 -0.000 0.000 0.257 164 K C -0.444 176.187 176.600 0.051 0.000 0.938 164 K CA -0.910 55.418 56.287 0.067 0.000 0.819 164 K CB 1.546 34.048 32.500 0.004 0.000 1.333 164 K HN 0.506 nan 8.250 nan 0.000 0.434 165 R N 1.505 122.024 120.500 0.031 0.000 2.449 165 R HA 0.140 4.480 4.340 -0.000 0.000 0.296 165 R C 0.272 176.563 176.300 -0.015 0.000 1.047 165 R CA 0.449 56.556 56.100 0.011 0.000 1.018 165 R CB 0.975 31.278 30.300 0.005 0.000 0.962 165 R HN 0.824 nan 8.270 nan 0.000 0.428 166 G N 1.736 110.518 108.800 -0.029 0.000 3.286 166 G HA2 0.082 4.042 3.960 -0.000 0.000 0.166 166 G HA3 0.082 4.042 3.960 -0.000 0.000 0.166 166 G C -0.846 174.025 174.900 -0.047 0.000 1.155 166 G CA -0.454 44.615 45.100 -0.051 0.000 0.871 166 G HN 0.502 nan 8.290 nan 0.000 0.637 167 E N 0.040 120.204 120.200 -0.060 0.000 2.480 167 E HA 0.375 4.724 4.350 -0.000 0.000 0.258 167 E C 1.170 177.752 176.600 -0.030 0.000 0.984 167 E CA 1.588 57.959 56.400 -0.048 0.000 0.930 167 E CB 0.230 29.896 29.700 -0.057 0.000 0.936 167 E HN 1.236 nan 8.360 nan 0.000 0.466 168 G N 3.091 111.880 108.800 -0.019 0.000 2.155 168 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 168 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 168 G C 0.936 175.833 174.900 -0.004 0.000 0.983 168 G CA 0.457 45.554 45.100 -0.006 0.000 0.676 168 G HN 1.498 nan 8.290 nan 0.000 0.528 169 G N -2.512 106.281 108.800 -0.011 0.000 2.168 169 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.263 169 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.263 169 G C 0.499 175.394 174.900 -0.008 0.000 0.977 169 G CA 0.679 45.775 45.100 -0.008 0.000 0.659 169 G HN 1.684 nan 8.290 nan 0.000 0.533 170 V N 1.974 121.876 119.914 -0.020 0.000 2.508 170 V HA 0.268 4.387 4.120 -0.000 0.000 0.281 170 V C 1.318 177.394 176.094 -0.029 0.000 1.041 170 V CA -0.401 61.873 62.300 -0.042 0.000 1.016 170 V CB 0.930 32.693 31.823 -0.101 0.000 0.984 170 V HN 0.390 nan 8.190 nan 0.000 0.478 171 R N 4.820 125.327 120.500 0.012 0.000 2.449 171 R HA 0.365 4.705 4.340 -0.000 0.000 0.296 171 R C -0.389 176.053 176.300 0.236 0.000 1.047 171 R CA -0.083 56.088 56.100 0.119 0.000 1.018 171 R CB 0.533 30.914 30.300 0.136 0.000 0.962 171 R HN 0.633 nan 8.270 nan 0.000 0.428 172 K N 2.068 122.581 120.400 0.188 0.000 2.385 172 K HA 0.276 4.596 4.320 -0.000 0.000 0.248 172 K C -0.817 175.582 176.600 -0.334 0.000 0.955 172 K CA -1.229 55.044 56.287 -0.024 0.000 0.816 172 K CB 1.983 34.395 32.500 -0.146 0.000 1.250 172 K HN 0.173 nan 8.250 nan 0.000 0.434 173 L N 3.061 123.691 121.223 -0.988 0.000 2.477 173 L HA 0.006 4.346 4.340 -0.000 0.000 0.272 173 L C 0.578 177.108 176.870 -0.566 0.000 1.157 173 L CA 0.424 54.496 54.840 -1.279 0.000 0.889 173 L CB 0.874 42.166 42.059 -1.278 0.000 1.158 173 L HN 0.627 nan 8.230 nan 0.000 0.473 174 V N 1.512 121.185 119.914 -0.401 0.000 3.621 174 V HA 0.354 4.474 4.120 -0.000 0.000 0.263 174 V C 0.341 176.357 176.094 -0.130 0.000 1.272 174 V CA 0.183 62.363 62.300 -0.200 0.000 1.080 174 V CB -0.376 31.371 31.823 -0.127 0.000 0.816 174 V HN 0.865 nan 8.190 nan 0.000 0.451 175 Q N 0.810 120.524 119.800 -0.143 0.000 2.327 175 Q HA 0.525 4.865 4.340 -0.000 0.000 0.265 175 Q C -1.305 174.675 176.000 -0.033 0.000 0.993 175 Q CA -0.590 55.187 55.803 -0.044 0.000 0.885 175 Q CB 2.663 31.405 28.738 0.007 0.000 1.379 175 Q HN 0.553 nan 8.270 nan 0.000 0.408 176 R N 3.559 124.052 120.500 -0.011 0.000 2.513 176 R HA 0.562 4.901 4.340 -0.000 0.000 0.301 176 R C -2.078 174.234 176.300 0.020 0.000 0.968 176 R CA -0.369 55.721 56.100 -0.017 0.000 0.872 176 R CB 1.176 31.387 30.300 -0.148 0.000 1.177 176 R HN 0.528 nan 8.270 nan 0.000 0.444 177 F N 5.197 125.125 119.950 -0.036 0.000 2.493 177 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 177 F C -1.623 174.187 175.800 0.018 0.000 1.126 177 F CA -0.660 57.333 58.000 -0.013 0.000 0.937 177 F CB 1.710 40.737 39.000 0.044 0.000 1.146 177 F HN 0.189 nan 8.300 nan 0.000 0.442 178 V N 5.203 124.678 119.914 -0.732 0.000 2.577 178 V HA 0.280 4.400 4.120 -0.000 0.000 0.303 178 V C -1.246 174.407 176.094 -0.735 0.000 1.042 178 V CA -0.769 61.205 62.300 -0.544 0.000 0.872 178 V CB 1.776 33.493 31.823 -0.177 0.000 0.998 178 V HN 0.665 nan 8.190 nan 0.000 0.423 179 D N 3.411 123.479 120.400 -0.553 0.000 2.443 179 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 179 D C -0.656 175.608 176.300 -0.059 0.000 1.097 179 D CA -0.369 53.470 54.000 -0.268 0.000 0.865 179 D CB 0.567 41.296 40.800 -0.119 0.000 1.034 179 D HN 0.446 nan 8.370 nan 0.000 0.511 180 Y N 5.080 125.345 120.300 -0.059 0.000 2.544 180 Y HA 0.154 4.703 4.550 -0.000 0.000 0.330 180 Y C -1.210 174.716 175.900 0.044 0.000 1.136 180 Y CA -1.352 56.761 58.100 0.021 0.000 1.417 180 Y CB 1.128 39.627 38.460 0.066 0.000 1.229 180 Y HN 0.369 nan 8.280 nan 0.000 0.532 181 P HA -0.074 nan 4.420 nan 0.000 0.225 181 P C -0.799 176.429 177.300 -0.120 0.000 1.156 181 P CA 1.019 63.971 63.100 -0.247 0.000 0.787 181 P CB 0.365 31.903 31.700 -0.269 0.000 0.802 182 E N -0.006 120.150 120.200 -0.072 0.000 2.146 182 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 182 E C 0.874 177.596 176.600 0.203 0.000 0.989 182 E CA -0.500 55.963 56.400 0.104 0.000 0.799 182 E CB 1.469 31.282 29.700 0.187 0.000 1.088 182 E HN -0.190 nan 8.360 nan 0.000 0.397 183 R N 3.404 123.973 120.500 0.115 0.000 2.066 183 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 183 R C 0.391 176.751 176.300 0.100 0.000 1.131 183 R CA 1.320 57.483 56.100 0.106 0.000 0.955 183 R CB 0.085 30.424 30.300 0.064 0.000 0.851 183 R HN 0.532 nan 8.270 nan 0.000 0.432 184 I N 2.595 123.212 120.570 0.077 0.000 2.307 184 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 184 I C -0.394 175.763 176.117 0.065 0.000 1.021 184 I CA -0.629 60.704 61.300 0.055 0.000 1.224 184 I CB 1.330 39.347 38.000 0.027 0.000 1.376 184 I HN 0.042 nan 8.210 nan 0.000 0.470 185 L N 6.948 128.210 121.223 0.065 0.000 2.455 185 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 185 L C 0.812 177.683 176.870 0.001 0.000 1.174 185 L CA -0.054 54.823 54.840 0.062 0.000 0.869 185 L CB 0.254 42.343 42.059 0.050 0.000 1.130 185 L HN 0.633 nan 8.230 nan 0.000 0.474 186 Q N 2.039 121.825 119.800 -0.023 0.000 2.206 186 Q HA 0.122 4.461 4.340 -0.000 0.000 0.265 186 Q C 0.600 176.507 176.000 -0.156 0.000 0.866 186 Q CA 0.021 55.770 55.803 -0.091 0.000 1.073 186 Q CB 0.607 29.304 28.738 -0.068 0.000 1.165 186 Q HN 0.809 nan 8.270 nan 0.000 0.465 187 T N -3.858 110.617 114.554 -0.131 0.000 3.252 187 T HA 0.184 4.534 4.350 -0.000 0.000 0.286 187 T C 0.619 175.401 174.700 0.136 0.000 1.013 187 T CA -0.280 61.756 62.100 -0.108 0.000 0.914 187 T CB -0.019 68.631 68.868 -0.363 0.000 1.131 187 T HN 0.353 nan 8.240 nan 0.000 0.529 188 H N 1.000 120.073 119.070 0.005 0.000 4.912 188 H HA -0.233 4.322 4.556 -0.000 0.000 0.078 188 H C 0.285 175.637 175.328 0.039 0.000 0.572 188 H CA 2.304 58.365 56.048 0.021 0.000 1.083 188 H CB -1.587 28.187 29.762 0.020 0.000 0.482 188 H HN 0.739 nan 8.280 nan 0.000 0.736 189 N N -0.072 118.754 118.700 0.210 0.000 3.179 189 N HA 0.352 5.091 4.740 -0.000 0.000 0.250 189 N C -0.840 174.790 175.510 0.201 0.000 1.507 189 N CA -0.588 52.544 53.050 0.137 0.000 0.883 189 N CB 0.695 39.237 38.487 0.092 0.000 1.435 189 N HN 0.132 nan 8.380 nan 0.000 0.532 190 L N 0.076 121.346 121.223 0.078 0.000 3.094 190 L HA 0.388 4.728 4.340 -0.000 0.000 0.254 190 L C 0.072 176.908 176.870 -0.057 0.000 1.298 190 L CA -0.269 54.581 54.840 0.016 0.000 1.050 190 L CB -0.039 41.984 42.059 -0.061 0.000 1.420 190 L HN 0.558 nan 8.230 nan 0.000 0.548 191 M N 1.907 121.478 119.600 -0.048 0.000 3.663 191 M HA 0.167 4.647 4.480 -0.000 0.000 0.198 191 M C -0.261 175.945 176.300 -0.157 0.000 1.365 191 M CA 0.131 55.379 55.300 -0.086 0.000 1.595 191 M CB -0.640 31.930 32.600 -0.049 0.000 1.120 191 M HN 0.069 nan 8.290 nan 0.000 0.522 192 V N -2.348 117.417 119.914 -0.247 0.000 2.876 192 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 192 V C -0.811 175.051 176.094 -0.386 0.000 1.085 192 V CA -1.046 61.053 62.300 -0.334 0.000 0.945 192 V CB 2.050 33.635 31.823 -0.396 0.000 1.017 192 V HN 0.164 nan 8.190 nan 0.000 0.428 193 F N 4.147 123.905 119.950 -0.321 0.000 2.439 193 F HA 0.568 5.095 4.527 -0.000 0.000 0.356 193 F C 0.578 176.261 175.800 -0.194 0.000 1.161 193 F CA -0.623 57.160 58.000 -0.362 0.000 1.151 193 F CB 0.241 38.844 39.000 -0.662 0.000 1.222 193 F HN 0.424 nan 8.300 nan 0.000 0.558 194 L N 0.000 121.283 121.223 0.100 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.899 54.840 0.098 0.000 0.813 194 L CB 0.000 42.102 42.059 0.072 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502