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 2ivg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.716 125.290 120.570 0.007 0.000 2.752 2 I HA 0.162 4.335 4.170 0.004 0.000 0.287 2 I C -0.606 175.516 176.117 0.008 0.000 1.188 2 I CA 0.588 61.894 61.300 0.010 0.000 1.427 2 I CB 0.311 38.318 38.000 0.010 0.000 1.365 2 I HN 0.605 nan 8.210 nan 0.000 0.585 3 Q N 6.123 125.928 119.800 0.009 0.000 2.347 3 Q HA 0.458 4.801 4.340 0.004 0.000 0.271 3 Q C -1.073 174.931 176.000 0.007 0.000 1.064 3 Q CA -0.721 55.086 55.803 0.007 0.000 0.800 3 Q CB 2.144 30.886 28.738 0.007 0.000 1.304 3 Q HN 0.752 nan 8.270 nan 0.000 0.438 4 S N 1.047 116.749 115.700 0.004 0.000 2.599 4 S HA 0.636 5.109 4.470 0.004 0.000 0.287 4 S C -0.467 174.133 174.600 -0.000 0.000 1.105 4 S CA -0.873 57.328 58.200 0.002 0.000 0.899 4 S CB 2.375 65.576 63.200 0.002 0.000 1.100 4 S HN 0.357 nan 8.310 nan 0.000 0.482 5 Q N 0.876 120.674 119.800 -0.002 0.000 2.226 5 Q HA 0.494 4.836 4.340 0.004 0.000 0.256 5 Q C 0.574 176.571 176.000 -0.005 0.000 0.962 5 Q CA -0.500 55.300 55.803 -0.004 0.000 0.887 5 Q CB 1.720 30.454 28.738 -0.006 0.000 1.282 5 Q HN 0.927 nan 8.270 nan 0.000 0.449 6 I N -2.082 118.485 120.570 -0.005 0.000 4.327 6 I HA 0.364 4.537 4.170 0.004 0.000 0.331 6 I C 0.048 176.161 176.117 -0.007 0.000 1.348 6 I CA -0.223 61.073 61.300 -0.006 0.000 1.152 6 I CB 0.705 38.702 38.000 -0.005 0.000 1.151 6 I HN 0.225 nan 8.210 nan 0.000 0.410 7 N N 2.297 120.993 118.700 -0.007 0.000 2.491 7 N HA 0.265 5.007 4.740 0.004 0.000 0.274 7 N C 0.898 176.403 175.510 -0.009 0.000 1.023 7 N CA -0.790 52.255 53.050 -0.007 0.000 0.902 7 N CB 1.456 39.940 38.487 -0.006 0.000 1.267 7 N HN 0.303 nan 8.380 nan 0.000 0.503 8 R N 2.772 123.266 120.500 -0.011 0.000 2.200 8 R HA -0.047 4.296 4.340 0.004 0.000 0.234 8 R C 0.171 176.465 176.300 -0.011 0.000 1.127 8 R CA 0.978 57.070 56.100 -0.013 0.000 0.989 8 R CB -0.255 30.036 30.300 -0.016 0.000 0.869 8 R HN 0.356 nan 8.270 nan 0.000 0.459 9 N N 1.083 119.778 118.700 -0.008 0.000 2.309 9 N HA -0.076 4.667 4.740 0.004 0.000 0.182 9 N C 1.604 177.111 175.510 -0.005 0.000 1.018 9 N CA 0.923 53.970 53.050 -0.006 0.000 0.876 9 N CB -0.051 38.434 38.487 -0.005 0.000 0.972 9 N HN 0.243 nan 8.380 nan 0.000 0.434 10 I N 1.184 121.751 120.570 -0.005 0.000 2.163 10 I HA -0.160 4.013 4.170 0.004 0.000 0.240 10 I C 2.145 178.260 176.117 -0.004 0.000 1.081 10 I CA 1.105 62.403 61.300 -0.004 0.000 1.353 10 I CB -0.798 37.200 38.000 -0.003 0.000 1.054 10 I HN 0.080 nan 8.210 nan 0.000 0.407 11 R N 0.541 121.036 120.500 -0.007 0.000 2.115 11 R HA 0.009 4.352 4.340 0.004 0.000 0.226 11 R C 2.274 178.569 176.300 -0.007 0.000 1.100 11 R CA 0.720 56.815 56.100 -0.008 0.000 0.980 11 R CB -0.556 29.735 30.300 -0.015 0.000 0.875 11 R HN 0.406 nan 8.270 nan 0.000 0.445 12 L N 0.540 121.758 121.223 -0.008 0.000 2.109 12 L HA -0.150 4.192 4.340 0.004 0.000 0.207 12 L C 1.682 178.553 176.870 0.001 0.000 1.086 12 L CA 1.082 55.919 54.840 -0.005 0.000 0.760 12 L CB -0.414 41.641 42.059 -0.007 0.000 0.910 12 L HN 0.032 nan 8.230 nan 0.000 0.437 13 D N 0.147 120.548 120.400 0.001 0.000 2.117 13 D HA -0.170 4.472 4.640 0.004 0.000 0.198 13 D C 2.056 178.359 176.300 0.005 0.000 0.982 13 D CA 0.950 54.952 54.000 0.003 0.000 0.828 13 D CB -0.089 40.712 40.800 0.002 0.000 0.967 13 D HN 0.110 nan 8.370 nan 0.000 0.464 14 L N 1.064 122.290 121.223 0.004 0.000 2.046 14 L HA -0.096 4.247 4.340 0.004 0.000 0.208 14 L C 2.109 178.987 176.870 0.013 0.000 1.077 14 L CA 1.814 56.658 54.840 0.007 0.000 0.747 14 L CB -0.904 41.157 42.059 0.005 0.000 0.896 14 L HN -0.021 nan 8.230 nan 0.000 0.432 15 A N -0.694 122.134 122.820 0.013 0.000 1.908 15 A HA -0.253 4.069 4.320 0.004 0.000 0.218 15 A C 2.002 179.606 177.584 0.032 0.000 1.181 15 A CA 2.027 54.079 52.037 0.026 0.000 0.627 15 A CB -0.913 18.098 19.000 0.019 0.000 0.818 15 A HN 0.561 nan 8.150 nan 0.000 0.445 16 D N 0.028 120.441 120.400 0.023 0.000 2.117 16 D HA -0.066 4.577 4.640 0.004 0.000 0.197 16 D C 2.253 178.563 176.300 0.018 0.000 0.987 16 D CA 1.571 55.584 54.000 0.022 0.000 0.829 16 D CB -0.519 40.290 40.800 0.015 0.000 0.961 16 D HN 0.439 nan 8.370 nan 0.000 0.460 17 A N 0.785 123.613 122.820 0.013 0.000 1.902 17 A HA -0.145 4.177 4.320 0.004 0.000 0.217 17 A C 2.402 179.991 177.584 0.008 0.000 1.181 17 A CA 0.907 52.949 52.037 0.008 0.000 0.623 17 A CB -0.753 18.251 19.000 0.007 0.000 0.818 17 A HN 0.188 nan 8.150 nan 0.000 0.443 18 I N -0.291 120.289 120.570 0.016 0.000 2.163 18 I HA -0.284 3.888 4.170 0.004 0.000 0.243 18 I C 2.344 178.466 176.117 0.008 0.000 1.085 18 I CA 1.291 62.601 61.300 0.018 0.000 1.347 18 I CB -0.296 37.728 38.000 0.040 0.000 1.044 18 I HN 0.307 nan 8.210 nan 0.000 0.408 19 L N -0.419 120.818 121.223 0.024 0.000 2.141 19 L HA -0.207 4.136 4.340 0.004 0.000 0.209 19 L C 2.504 179.367 176.870 -0.012 0.000 1.094 19 L CA 0.675 55.523 54.840 0.014 0.000 0.763 19 L CB -0.494 41.597 42.059 0.053 0.000 0.908 19 L HN 0.284 nan 8.230 nan 0.000 0.437 20 L N -0.508 120.713 121.223 -0.004 0.000 2.017 20 L HA -0.198 4.144 4.340 0.004 0.000 0.208 20 L C 2.784 179.642 176.870 -0.020 0.000 1.073 20 L CA 2.025 56.859 54.840 -0.009 0.000 0.745 20 L CB -0.687 41.370 42.059 -0.003 0.000 0.894 20 L HN 0.186 nan 8.230 nan 0.000 0.432 21 S N -0.731 114.957 115.700 -0.019 0.000 2.370 21 S HA -0.303 4.170 4.470 0.004 0.000 0.226 21 S C 2.239 176.813 174.600 -0.043 0.000 1.033 21 S CA 1.874 60.059 58.200 -0.025 0.000 1.011 21 S CB -0.416 62.773 63.200 -0.018 0.000 0.852 21 S HN 0.539 nan 8.310 nan 0.000 0.457 22 K N 0.458 120.821 120.400 -0.062 0.000 2.057 22 K HA -0.051 4.271 4.320 0.004 0.000 0.207 22 K C 2.157 178.696 176.600 -0.102 0.000 1.049 22 K CA 1.290 57.512 56.287 -0.109 0.000 0.931 22 K CB -0.553 31.836 32.500 -0.185 0.000 0.714 22 K HN 0.417 nan 8.250 nan 0.000 0.440 23 A N 1.326 124.100 122.820 -0.076 0.000 1.898 23 A HA -0.137 4.186 4.320 0.004 0.000 0.216 23 A C 1.912 179.470 177.584 -0.043 0.000 1.181 23 A CA 1.546 53.548 52.037 -0.058 0.000 0.620 23 A CB -0.328 18.651 19.000 -0.036 0.000 0.819 23 A HN 0.311 nan 8.150 nan 0.000 0.442 24 K N -0.113 120.266 120.400 -0.035 0.000 2.057 24 K HA -0.113 4.210 4.320 0.004 0.000 0.207 24 K C 1.652 178.235 176.600 -0.029 0.000 1.049 24 K CA 1.639 57.910 56.287 -0.026 0.000 0.931 24 K CB -0.129 32.358 32.500 -0.021 0.000 0.714 24 K HN 0.395 nan 8.250 nan 0.000 0.440 25 K N 0.519 120.896 120.400 -0.038 0.000 2.487 25 K HA -0.053 4.270 4.320 0.004 0.000 0.192 25 K C -0.184 176.389 176.600 -0.044 0.000 1.027 25 K CA 0.322 56.586 56.287 -0.038 0.000 1.054 25 K CB 0.197 32.673 32.500 -0.040 0.000 0.824 25 K HN 0.052 nan 8.250 nan 0.000 0.510 26 D N 0.827 121.196 120.400 -0.052 0.000 2.708 26 D HA -0.160 4.483 4.640 0.004 0.000 0.236 26 D C -1.162 175.098 176.300 -0.068 0.000 1.146 26 D CA 0.419 54.387 54.000 -0.054 0.000 0.662 26 D CB -0.659 40.120 40.800 -0.035 0.000 1.059 26 D HN -0.061 nan 8.370 nan 0.000 0.428 27 L N 0.327 121.490 121.223 -0.099 0.000 2.399 27 L HA 0.568 4.910 4.340 0.004 0.000 0.265 27 L C 1.100 177.862 176.870 -0.179 0.000 1.089 27 L CA -0.571 54.199 54.840 -0.117 0.000 0.802 27 L CB 1.422 43.408 42.059 -0.121 0.000 1.180 27 L HN 0.249 nan 8.230 nan 0.000 0.454 28 S N 0.174 115.788 115.700 -0.143 0.000 2.690 28 S HA 0.466 4.939 4.470 0.004 0.000 0.291 28 S C 0.991 175.488 174.600 -0.173 0.000 1.138 28 S CA -0.497 57.611 58.200 -0.153 0.000 1.013 28 S CB 0.591 63.775 63.200 -0.028 0.000 1.053 28 S HN 0.368 nan 8.310 nan 0.000 0.539 29 F N 0.607 120.563 119.950 0.010 0.000 2.234 29 F HA 0.057 4.587 4.527 0.005 0.000 0.299 29 F C 2.810 178.618 175.800 0.013 0.000 1.087 29 F CA 1.073 59.079 58.000 0.010 0.000 1.340 29 F CB -0.622 38.383 39.000 0.008 0.000 1.031 29 F HN 0.775 nan 8.300 nan 0.000 0.500 30 A N 0.262 123.190 122.820 0.181 0.000 1.883 30 A HA -0.234 4.088 4.320 0.004 0.000 0.217 30 A C 2.073 179.699 177.584 0.070 0.000 1.186 30 A CA 1.986 54.087 52.037 0.107 0.000 0.624 30 A CB -0.780 18.267 19.000 0.078 0.000 0.822 30 A HN 0.421 nan 8.150 nan 0.000 0.444 31 E N -0.461 119.765 120.200 0.043 0.000 2.077 31 E HA -0.153 4.200 4.350 0.004 0.000 0.193 31 E C 1.897 178.513 176.600 0.027 0.000 0.989 31 E CA 1.282 57.694 56.400 0.021 0.000 0.800 31 E CB -0.295 29.402 29.700 -0.006 0.000 0.746 31 E HN 0.710 nan 8.360 nan 0.000 0.452 32 I N 0.923 121.513 120.570 0.033 0.000 2.286 32 I HA -0.234 3.939 4.170 0.004 0.000 0.248 32 I C 2.392 178.550 176.117 0.068 0.000 1.115 32 I CA 0.909 62.234 61.300 0.042 0.000 1.392 32 I CB -0.181 37.847 38.000 0.048 0.000 1.065 32 I HN 0.073 nan 8.210 nan 0.000 0.418 33 A N -0.606 122.268 122.820 0.090 0.000 2.119 33 A HA -0.072 4.251 4.320 0.004 0.000 0.216 33 A C 0.718 178.339 177.584 0.062 0.000 1.152 33 A CA 0.447 52.536 52.037 0.088 0.000 0.708 33 A CB -0.415 18.647 19.000 0.103 0.000 0.805 33 A HN 0.226 nan 8.150 nan 0.000 0.460 34 D N 0.042 120.472 120.400 0.049 0.000 2.487 34 D HA 0.347 4.989 4.640 0.004 0.000 0.243 34 D C 1.299 177.616 176.300 0.030 0.000 1.154 34 D CA 1.741 55.761 54.000 0.034 0.000 0.876 34 D CB 0.462 41.278 40.800 0.027 0.000 1.161 34 D HN 0.489 nan 8.370 nan 0.000 0.478 35 G N 2.245 111.060 108.800 0.025 0.000 2.176 35 G HA2 -0.349 3.613 3.960 0.004 0.000 0.253 35 G HA3 -0.349 3.613 3.960 0.004 0.000 0.253 35 G C 1.157 176.071 174.900 0.023 0.000 0.979 35 G CA 0.871 45.984 45.100 0.020 0.000 0.641 35 G HN 0.599 nan 8.290 nan 0.000 0.530 36 T N -2.341 112.232 114.554 0.033 0.000 3.014 36 T HA 0.382 4.735 4.350 0.004 0.000 0.263 36 T C 2.611 177.325 174.700 0.024 0.000 1.078 36 T CA 1.792 63.915 62.100 0.038 0.000 1.135 36 T CB -0.002 68.904 68.868 0.064 0.000 0.895 36 T HN 2.205 nan 8.240 nan 0.000 0.480 37 G N 1.141 109.951 108.800 0.017 0.000 2.162 37 G HA2 -0.197 3.766 3.960 0.004 0.000 0.260 37 G HA3 -0.197 3.766 3.960 0.004 0.000 0.260 37 G C -0.111 174.782 174.900 -0.013 0.000 0.976 37 G CA 0.368 45.467 45.100 -0.001 0.000 0.655 37 G HN 0.652 nan 8.290 nan 0.000 0.533 38 L N 0.197 121.428 121.223 0.012 0.000 2.342 38 L HA 0.809 5.152 4.340 0.004 0.000 0.271 38 L C 0.986 177.889 176.870 0.054 0.000 1.008 38 L CA -0.823 54.023 54.840 0.011 0.000 0.818 38 L CB 1.868 43.969 42.059 0.069 0.000 1.296 38 L HN 0.262 nan 8.230 nan 0.000 0.427 39 A N 1.102 123.951 122.820 0.048 0.000 2.520 39 A HA 0.015 4.337 4.320 0.004 0.000 0.235 39 A C 1.192 178.840 177.584 0.106 0.000 1.065 39 A CA 0.089 52.164 52.037 0.063 0.000 0.764 39 A CB 0.205 19.233 19.000 0.046 0.000 1.002 39 A HN 0.974 nan 8.150 nan 0.000 0.502 40 E N 1.708 121.951 120.200 0.071 0.000 2.097 40 E HA -0.238 4.115 4.350 0.004 0.000 0.196 40 E C 2.080 178.703 176.600 0.039 0.000 1.000 40 E CA 1.564 58.006 56.400 0.069 0.000 0.804 40 E CB -0.168 29.567 29.700 0.058 0.000 0.740 40 E HN 0.827 nan 8.360 nan 0.000 0.454 41 A N 0.468 123.304 122.820 0.027 0.000 1.908 41 A HA -0.196 4.127 4.320 0.004 0.000 0.218 41 A C 1.990 179.580 177.584 0.009 0.000 1.181 41 A CA 1.398 53.428 52.037 -0.012 0.000 0.627 41 A CB -0.865 18.133 19.000 -0.004 0.000 0.818 41 A HN 0.494 nan 8.150 nan 0.000 0.445 42 F N 0.434 120.363 119.950 -0.036 0.000 2.113 42 F HA -0.121 4.409 4.527 0.005 0.000 0.297 42 F C 2.267 178.057 175.800 -0.016 0.000 1.103 42 F CA 1.920 59.907 58.000 -0.021 0.000 1.248 42 F CB -0.155 38.838 39.000 -0.013 0.000 0.999 42 F HN 0.027 nan 8.300 nan 0.000 0.475 43 V N -0.350 119.635 119.914 0.120 0.000 2.427 43 V HA -0.288 3.834 4.120 0.004 0.000 0.248 43 V C 2.274 178.346 176.094 -0.037 0.000 1.051 43 V CA 2.302 64.640 62.300 0.063 0.000 1.048 43 V CB -1.076 30.827 31.823 0.134 0.000 0.666 43 V HN 0.412 nan 8.190 nan 0.000 0.456 44 T N 0.546 115.056 114.554 -0.073 0.000 2.674 44 T HA -0.179 4.174 4.350 0.004 0.000 0.265 44 T C 2.135 176.700 174.700 -0.225 0.000 1.039 44 T CA 1.705 63.684 62.100 -0.201 0.000 1.150 44 T CB -0.534 68.084 68.868 -0.416 0.000 0.864 44 T HN 0.567 nan 8.240 nan 0.000 0.427 45 A N 1.667 124.339 122.820 -0.248 0.000 1.927 45 A HA -0.071 4.252 4.320 0.004 0.000 0.220 45 A C 2.641 180.072 177.584 -0.255 0.000 1.185 45 A CA 2.306 54.189 52.037 -0.258 0.000 0.639 45 A CB -1.268 17.555 19.000 -0.296 0.000 0.820 45 A HN 0.547 nan 8.150 nan 0.000 0.451 46 A N -0.315 122.316 122.820 -0.315 0.000 1.877 46 A HA -0.077 4.246 4.320 0.004 0.000 0.216 46 A C 2.173 179.696 177.584 -0.102 0.000 1.186 46 A CA 1.589 53.488 52.037 -0.231 0.000 0.620 46 A CB -0.697 18.170 19.000 -0.222 0.000 0.822 46 A HN 0.513 nan 8.150 nan 0.000 0.443 47 L N -0.742 120.449 121.223 -0.052 0.000 2.079 47 L HA -0.145 4.197 4.340 0.004 0.000 0.210 47 L C 1.913 178.784 176.870 0.003 0.000 1.081 47 L CA 0.905 55.754 54.840 0.016 0.000 0.752 47 L CB -0.508 41.617 42.059 0.110 0.000 0.896 47 L HN 0.345 nan 8.230 nan 0.000 0.433 48 L N -0.295 120.904 121.223 -0.040 0.000 2.612 48 L HA 0.177 4.519 4.340 0.004 0.000 0.230 48 L C 1.308 178.146 176.870 -0.053 0.000 1.140 48 L CA 0.461 55.276 54.840 -0.042 0.000 0.896 48 L CB -0.362 41.649 42.059 -0.079 0.000 1.065 48 L HN 0.495 nan 8.230 nan 0.000 0.447 49 G N -0.225 108.537 108.800 -0.062 0.000 2.141 49 G HA2 -0.226 3.736 3.960 0.004 0.000 0.231 49 G HA3 -0.226 3.736 3.960 0.004 0.000 0.231 49 G C 0.700 175.555 174.900 -0.074 0.000 0.984 49 G CA -0.054 45.012 45.100 -0.056 0.000 0.660 49 G HN 0.347 nan 8.290 nan 0.000 0.525 50 Q N -0.746 118.987 119.800 -0.111 0.000 2.217 50 Q HA 0.269 4.612 4.340 0.004 0.000 0.217 50 Q C 0.800 176.706 176.000 -0.157 0.000 0.844 50 Q CA 0.672 56.404 55.803 -0.118 0.000 0.957 50 Q CB 0.849 29.516 28.738 -0.119 0.000 1.127 50 Q HN 0.670 nan 8.270 nan 0.000 0.503 51 Q N -0.629 119.046 119.800 -0.210 0.000 2.565 51 Q HA 0.716 5.059 4.340 0.004 0.000 0.294 51 Q C -1.321 174.583 176.000 -0.159 0.000 1.005 51 Q CA -0.657 54.987 55.803 -0.266 0.000 0.771 51 Q CB 2.009 30.288 28.738 -0.764 0.000 1.486 51 Q HN 0.051 nan 8.270 nan 0.000 0.422 52 A N 1.220 124.016 122.820 -0.040 0.000 2.312 52 A HA 0.740 5.063 4.320 0.004 0.000 0.326 52 A C -0.640 177.019 177.584 0.125 0.000 1.172 52 A CA -0.510 51.548 52.037 0.035 0.000 0.821 52 A CB 0.536 19.575 19.000 0.064 0.000 1.166 52 A HN 0.551 nan 8.150 nan 0.000 0.493 53 L N 3.072 124.354 121.223 0.098 0.000 2.307 53 L HA 0.372 4.714 4.340 0.004 0.000 0.282 53 L C -2.014 174.922 176.870 0.110 0.000 1.051 53 L CA -1.976 52.953 54.840 0.147 0.000 0.804 53 L CB 1.536 43.653 42.059 0.097 0.000 1.197 53 L HN 0.480 nan 8.230 nan 0.000 0.431 54 P HA 0.006 nan 4.420 nan 0.000 0.269 54 P C 0.180 177.509 177.300 0.048 0.000 1.217 54 P CA -0.126 63.011 63.100 0.062 0.000 0.783 54 P CB 0.707 32.434 31.700 0.044 0.000 0.898 55 A N 1.782 124.623 122.820 0.034 0.000 1.908 55 A HA -0.233 4.090 4.320 0.004 0.000 0.218 55 A C 1.748 179.347 177.584 0.026 0.000 1.181 55 A CA 2.042 54.096 52.037 0.027 0.000 0.627 55 A CB -1.278 17.734 19.000 0.019 0.000 0.818 55 A HN 0.501 nan 8.150 nan 0.000 0.445 56 D N -0.035 120.379 120.400 0.024 0.000 2.097 56 D HA -0.049 4.594 4.640 0.004 0.000 0.195 56 D C 2.269 178.586 176.300 0.028 0.000 0.989 56 D CA 1.599 55.612 54.000 0.022 0.000 0.827 56 D CB -0.516 40.294 40.800 0.017 0.000 0.966 56 D HN 0.426 nan 8.370 nan 0.000 0.456 57 A N 1.080 123.923 122.820 0.038 0.000 1.933 57 A HA -0.044 4.279 4.320 0.004 0.000 0.218 57 A C 2.318 179.931 177.584 0.049 0.000 1.175 57 A CA 2.191 54.258 52.037 0.050 0.000 0.628 57 A CB -0.702 18.342 19.000 0.074 0.000 0.814 57 A HN 0.232 nan 8.150 nan 0.000 0.444 58 A N -0.181 122.667 122.820 0.046 0.000 1.908 58 A HA -0.192 4.131 4.320 0.004 0.000 0.218 58 A C 2.270 179.871 177.584 0.028 0.000 1.181 58 A CA 1.648 53.707 52.037 0.037 0.000 0.627 58 A CB -0.471 18.549 19.000 0.034 0.000 0.818 58 A HN 0.551 nan 8.150 nan 0.000 0.445 59 R N -1.312 119.202 120.500 0.025 0.000 2.075 59 R HA -0.059 4.284 4.340 0.004 0.000 0.232 59 R C 2.181 178.492 176.300 0.019 0.000 1.126 59 R CA 1.340 57.451 56.100 0.019 0.000 0.963 59 R CB -0.534 29.776 30.300 0.016 0.000 0.858 59 R HN 0.510 nan 8.270 nan 0.000 0.435 60 L N 0.968 122.204 121.223 0.022 0.000 1.989 60 L HA -0.187 4.156 4.340 0.004 0.000 0.211 60 L C 2.357 179.241 176.870 0.023 0.000 1.071 60 L CA 1.639 56.492 54.840 0.022 0.000 0.749 60 L CB -0.375 41.699 42.059 0.025 0.000 0.890 60 L HN 0.093 nan 8.230 nan 0.000 0.431 61 V N -2.548 117.384 119.914 0.030 0.000 2.427 61 V HA -0.042 4.080 4.120 0.004 0.000 0.248 61 V C 2.350 178.456 176.094 0.020 0.000 1.051 61 V CA 1.633 63.951 62.300 0.030 0.000 1.048 61 V CB -2.011 29.838 31.823 0.044 0.000 0.666 61 V HN 0.449 nan 8.190 nan 0.000 0.456 62 G N 0.070 108.882 108.800 0.019 0.000 2.422 62 G HA2 -0.153 3.809 3.960 0.004 0.000 0.218 62 G HA3 -0.153 3.809 3.960 0.004 0.000 0.218 62 G C 1.734 176.639 174.900 0.009 0.000 1.146 62 G CA 1.318 46.426 45.100 0.014 0.000 0.769 62 G HN 0.906 nan 8.290 nan 0.000 0.547 63 A N 0.876 123.702 122.820 0.009 0.000 1.877 63 A HA 0.012 4.335 4.320 0.004 0.000 0.216 63 A C 2.295 179.880 177.584 0.003 0.000 1.186 63 A CA 1.893 53.933 52.037 0.006 0.000 0.620 63 A CB -0.352 18.652 19.000 0.007 0.000 0.822 63 A HN 0.367 nan 8.150 nan 0.000 0.443 64 K N -0.785 119.617 120.400 0.003 0.000 2.147 64 K HA 0.010 4.333 4.320 0.004 0.000 0.205 64 K C 1.074 177.669 176.600 -0.009 0.000 1.049 64 K CA 1.141 57.427 56.287 -0.002 0.000 0.936 64 K CB -0.204 32.295 32.500 -0.001 0.000 0.722 64 K HN 0.449 nan 8.250 nan 0.000 0.446 65 L N 0.452 121.671 121.223 -0.006 0.000 2.728 65 L HA 0.079 4.421 4.340 0.004 0.000 0.238 65 L C -0.688 176.178 176.870 -0.007 0.000 1.143 65 L CA -0.207 54.627 54.840 -0.010 0.000 0.937 65 L CB 0.307 42.362 42.059 -0.007 0.000 1.225 65 L HN 0.104 nan 8.230 nan 0.000 0.507 66 D N 1.291 121.689 120.400 -0.004 0.000 2.689 66 D HA -0.173 4.470 4.640 0.004 0.000 0.237 66 D C -0.164 176.136 176.300 -0.000 0.000 1.148 66 D CA 0.904 54.903 54.000 -0.002 0.000 0.656 66 D CB -1.167 39.630 40.800 -0.004 0.000 1.050 66 D HN 0.233 nan 8.370 nan 0.000 0.426 67 L N 0.622 121.846 121.223 0.002 0.000 2.375 67 L HA 0.253 4.596 4.340 0.004 0.000 0.271 67 L C 1.347 178.219 176.870 0.004 0.000 1.107 67 L CA -0.872 53.971 54.840 0.004 0.000 0.806 67 L CB 0.637 42.700 42.059 0.007 0.000 1.146 67 L HN 0.006 nan 8.230 nan 0.000 0.447 68 D N 0.611 121.013 120.400 0.004 0.000 2.393 68 D HA -0.013 4.629 4.640 0.004 0.000 0.246 68 D C 0.626 176.929 176.300 0.005 0.000 1.275 68 D CA -0.363 53.639 54.000 0.004 0.000 0.979 68 D CB 0.681 41.483 40.800 0.003 0.000 1.101 68 D HN 0.353 nan 8.370 nan 0.000 0.505 69 E N -0.497 119.705 120.200 0.005 0.000 2.152 69 E HA -0.109 4.244 4.350 0.004 0.000 0.192 69 E C 1.234 177.837 176.600 0.006 0.000 0.983 69 E CA 0.782 57.185 56.400 0.005 0.000 0.818 69 E CB -0.175 29.528 29.700 0.005 0.000 0.758 69 E HN 0.479 nan 8.360 nan 0.000 0.467 70 D N 0.146 120.549 120.400 0.005 0.000 2.144 70 D HA -0.055 4.588 4.640 0.004 0.000 0.200 70 D C 1.954 178.257 176.300 0.005 0.000 0.978 70 D CA 0.793 54.796 54.000 0.005 0.000 0.833 70 D CB -0.107 40.695 40.800 0.004 0.000 0.961 70 D HN -0.027 nan 8.370 nan 0.000 0.470 71 S N 0.106 115.809 115.700 0.006 0.000 2.355 71 S HA -0.033 4.439 4.470 0.004 0.000 0.222 71 S C 2.166 176.771 174.600 0.009 0.000 1.031 71 S CA 0.384 58.588 58.200 0.007 0.000 0.993 71 S CB -0.084 63.120 63.200 0.007 0.000 0.859 71 S HN 0.254 nan 8.310 nan 0.000 0.453 72 I N 1.160 121.736 120.570 0.010 0.000 2.264 72 I HA -0.191 3.981 4.170 0.004 0.000 0.248 72 I C 2.303 178.428 176.117 0.013 0.000 1.111 72 I CA 0.870 62.177 61.300 0.013 0.000 1.382 72 I CB -0.294 37.714 38.000 0.012 0.000 1.060 72 I HN 0.233 nan 8.210 nan 0.000 0.418 73 L N 0.633 121.862 121.223 0.010 0.000 2.056 73 L HA -0.150 4.193 4.340 0.004 0.000 0.207 73 L C 2.297 179.173 176.870 0.010 0.000 1.078 73 L CA 1.697 56.543 54.840 0.010 0.000 0.749 73 L CB -0.407 41.657 42.059 0.008 0.000 0.901 73 L HN 0.115 nan 8.230 nan 0.000 0.433 74 L N -1.039 120.188 121.223 0.007 0.000 2.042 74 L HA -0.266 4.077 4.340 0.004 0.000 0.210 74 L C 2.472 179.346 176.870 0.005 0.000 1.076 74 L CA 1.352 56.195 54.840 0.005 0.000 0.749 74 L CB -0.570 41.491 42.059 0.003 0.000 0.893 74 L HN 0.316 nan 8.230 nan 0.000 0.432 75 L N -0.828 120.400 121.223 0.008 0.000 2.265 75 L HA -0.225 4.118 4.340 0.004 0.000 0.215 75 L C 2.338 179.217 176.870 0.015 0.000 1.117 75 L CA 1.034 55.879 54.840 0.009 0.000 0.782 75 L CB -0.335 41.733 42.059 0.015 0.000 0.914 75 L HN 0.379 nan 8.230 nan 0.000 0.441 76 Q N -1.002 118.809 119.800 0.019 0.000 2.424 76 Q HA 0.106 4.449 4.340 0.004 0.000 0.204 76 Q C 0.512 176.526 176.000 0.022 0.000 0.933 76 Q CA 0.068 55.887 55.803 0.027 0.000 0.929 76 Q CB 0.240 28.993 28.738 0.025 0.000 1.037 76 Q HN 0.465 nan 8.270 nan 0.000 0.511 77 M N 1.252 120.860 119.600 0.013 0.000 2.238 77 M HA 0.082 4.565 4.480 0.004 0.000 0.347 77 M C -0.134 176.172 176.300 0.009 0.000 1.173 77 M CA -0.238 55.068 55.300 0.010 0.000 1.147 77 M CB 0.666 33.269 32.600 0.005 0.000 1.547 77 M HN -0.008 nan 8.290 nan 0.000 0.455 78 I N 5.277 125.854 120.570 0.011 0.000 2.587 78 I HA 0.118 4.291 4.170 0.004 0.000 0.284 78 I C -1.798 174.318 176.117 -0.002 0.000 1.134 78 I CA -2.261 59.045 61.300 0.010 0.000 1.410 78 I CB -0.701 37.306 38.000 0.013 0.000 1.392 78 I HN 0.349 nan 8.210 nan 0.000 0.545 79 P HA 0.119 nan 4.420 nan 0.000 0.276 79 P C -0.511 176.779 177.300 -0.017 0.000 1.252 79 P CA -0.738 62.351 63.100 -0.018 0.000 0.802 79 P CB 1.454 33.134 31.700 -0.033 0.000 1.035 80 L N 2.861 124.073 121.223 -0.018 0.000 2.312 80 L HA 0.240 4.583 4.340 0.004 0.000 0.287 80 L C 0.541 177.396 176.870 -0.024 0.000 1.091 80 L CA -0.197 54.632 54.840 -0.018 0.000 0.846 80 L CB -0.826 41.224 42.059 -0.014 0.000 1.219 80 L HN 0.410 nan 8.230 nan 0.000 0.439 81 R N 3.082 123.565 120.500 -0.028 0.000 2.615 81 R HA 0.615 4.957 4.340 0.004 0.000 0.270 81 R C 0.074 176.353 176.300 -0.035 0.000 1.081 81 R CA 0.076 56.154 56.100 -0.037 0.000 1.154 81 R CB 0.916 31.192 30.300 -0.041 0.000 1.063 81 R HN 0.849 nan 8.270 nan 0.000 0.519 82 G N 0.331 109.107 108.800 -0.040 0.000 2.492 82 G HA2 -0.115 3.848 3.960 0.004 0.000 0.283 82 G HA3 -0.115 3.848 3.960 0.004 0.000 0.283 82 G C 0.157 175.037 174.900 -0.034 0.000 1.274 82 G CA -0.427 44.652 45.100 -0.035 0.000 1.215 82 G HN 0.839 nan 8.290 nan 0.000 0.598 83 C N 1.120 120.397 119.300 -0.038 0.000 2.634 83 C HA 0.581 5.043 4.460 0.004 0.000 0.268 83 C C 1.306 176.281 174.990 -0.024 0.000 1.322 83 C CA -0.426 58.572 59.018 -0.034 0.000 1.737 83 C CB -1.162 26.551 27.740 -0.045 0.000 1.976 83 C HN 0.586 nan 8.230 nan 0.000 0.547 84 I N 2.818 123.374 120.570 -0.024 0.000 2.416 84 I HA 0.170 4.343 4.170 0.004 0.000 0.288 84 I C 1.353 177.457 176.117 -0.021 0.000 1.051 84 I CA 0.273 61.560 61.300 -0.022 0.000 1.375 84 I CB 0.783 38.765 38.000 -0.030 0.000 1.407 84 I HN 0.173 nan 8.210 nan 0.000 0.516 85 D N 3.860 124.250 120.400 -0.017 0.000 2.092 85 D HA -0.226 4.417 4.640 0.004 0.000 0.193 85 D C 0.577 176.866 176.300 -0.019 0.000 0.994 85 D CA 1.671 55.662 54.000 -0.015 0.000 0.828 85 D CB 0.254 41.048 40.800 -0.010 0.000 0.963 85 D HN 0.578 nan 8.370 nan 0.000 0.450 86 D N -1.762 118.623 120.400 -0.025 0.000 2.846 86 D HA 0.261 4.904 4.640 0.004 0.000 0.279 86 D C 0.063 176.337 176.300 -0.043 0.000 1.222 86 D CA -0.292 53.691 54.000 -0.028 0.000 0.769 86 D CB -0.154 40.633 40.800 -0.022 0.000 1.299 86 D HN 0.167 nan 8.370 nan 0.000 0.537 87 R N -0.187 120.285 120.500 -0.047 0.000 1.706 87 R HA -0.209 4.134 4.340 0.004 0.000 0.091 87 R C 0.054 176.271 176.300 -0.139 0.000 0.932 87 R CA 1.614 57.676 56.100 -0.063 0.000 1.944 87 R CB -1.138 29.139 30.300 -0.039 0.000 0.506 87 R HN 0.304 nan 8.270 nan 0.000 0.707 88 I N 2.350 122.814 120.570 -0.178 0.000 2.378 88 I HA 0.324 4.496 4.170 0.004 0.000 0.291 88 I C -2.124 173.893 176.117 -0.167 0.000 0.992 88 I CA -3.112 57.981 61.300 -0.345 0.000 1.154 88 I CB 0.823 38.653 38.000 -0.284 0.000 1.315 88 I HN -0.066 nan 8.210 nan 0.000 0.448 89 P HA 0.165 nan 4.420 nan 0.000 0.268 89 P C 0.941 178.295 177.300 0.090 0.000 1.205 89 P CA -0.040 63.072 63.100 0.020 0.000 0.771 89 P CB 0.540 32.287 31.700 0.079 0.000 0.858 90 T N -2.072 112.510 114.554 0.047 0.000 3.044 90 T HA 0.005 4.357 4.350 0.004 0.000 0.255 90 T C 0.526 175.250 174.700 0.041 0.000 1.073 90 T CA 0.187 62.300 62.100 0.023 0.000 1.125 90 T CB -0.591 68.275 68.868 -0.002 0.000 0.908 90 T HN 0.318 nan 8.240 nan 0.000 0.480 91 D N 2.979 123.421 120.400 0.071 0.000 2.417 91 D HA 0.213 4.855 4.640 0.004 0.000 0.250 91 D C -1.600 174.772 176.300 0.120 0.000 1.166 91 D CA -2.017 52.028 54.000 0.077 0.000 0.881 91 D CB 1.417 42.263 40.800 0.077 0.000 1.164 91 D HN -0.008 nan 8.370 nan 0.000 0.467 92 P HA -0.153 nan 4.420 nan 0.000 0.216 92 P C 1.045 178.420 177.300 0.126 0.000 1.150 92 P CA 1.314 64.476 63.100 0.104 0.000 0.843 92 P CB 0.179 31.907 31.700 0.046 0.000 0.787 93 T N -1.042 113.576 114.554 0.107 0.000 2.701 93 T HA -0.117 4.235 4.350 0.004 0.000 0.263 93 T C 1.804 176.618 174.700 0.190 0.000 1.040 93 T CA 1.432 63.598 62.100 0.110 0.000 1.147 93 T CB -0.792 68.152 68.868 0.127 0.000 0.865 93 T HN 0.092 nan 8.240 nan 0.000 0.426 94 M N -0.170 119.567 119.600 0.227 0.000 2.159 94 M HA -0.064 4.418 4.480 0.004 0.000 0.263 94 M C 2.213 178.673 176.300 0.267 0.000 1.063 94 M CA 1.611 57.086 55.300 0.291 0.000 1.110 94 M CB -0.498 32.207 32.600 0.174 0.000 1.374 94 M HN 0.242 nan 8.290 nan 0.000 0.411 95 Y N 1.279 121.650 120.300 0.119 0.000 2.224 95 Y HA -0.219 4.329 4.550 -0.002 0.000 0.289 95 Y C 2.388 178.359 175.900 0.118 0.000 1.146 95 Y CA 1.567 59.739 58.100 0.120 0.000 1.182 95 Y CB -0.063 38.436 38.460 0.066 0.000 0.983 95 Y HN 0.048 nan 8.280 nan 0.000 0.524 96 R N -0.165 120.347 120.500 0.020 0.000 2.105 96 R HA -0.202 4.141 4.340 0.004 0.000 0.239 96 R C 2.098 178.228 176.300 -0.284 0.000 1.135 96 R CA 1.733 57.733 56.100 -0.167 0.000 0.967 96 R CB -1.527 28.591 30.300 -0.302 0.000 0.861 96 R HN 0.458 nan 8.270 nan 0.000 0.442 97 F N -0.791 119.150 119.950 -0.015 0.000 2.186 97 F HA -0.196 4.332 4.527 0.002 0.000 0.299 97 F C 2.395 178.159 175.800 -0.060 0.000 1.090 97 F CA 1.026 59.014 58.000 -0.021 0.000 1.307 97 F CB -0.665 38.337 39.000 0.004 0.000 1.019 97 F HN 0.008 nan 8.300 nan 0.000 0.489 98 Y N 1.171 121.412 120.300 -0.099 0.000 2.200 98 Y HA -0.235 4.319 4.550 0.007 0.000 0.290 98 Y C 2.466 178.179 175.900 -0.311 0.000 1.137 98 Y CA 1.911 59.863 58.100 -0.248 0.000 1.163 98 Y CB -0.577 37.636 38.460 -0.411 0.000 0.988 98 Y HN 0.149 nan 8.280 nan 0.000 0.518 99 E N -0.139 119.798 120.200 -0.438 0.000 2.118 99 E HA -0.264 4.089 4.350 0.004 0.000 0.195 99 E C 2.086 178.595 176.600 -0.151 0.000 0.992 99 E CA 1.653 57.885 56.400 -0.280 0.000 0.804 99 E CB -0.231 29.426 29.700 -0.072 0.000 0.741 99 E HN 0.578 nan 8.360 nan 0.000 0.458 100 M N 0.194 119.749 119.600 -0.075 0.000 2.149 100 M HA -0.204 4.278 4.480 0.004 0.000 0.261 100 M C 2.175 178.498 176.300 0.038 0.000 1.064 100 M CA 1.317 56.651 55.300 0.055 0.000 1.102 100 M CB -0.145 32.503 32.600 0.080 0.000 1.369 100 M HN 0.217 nan 8.290 nan 0.000 0.408 101 L N -0.859 120.301 121.223 -0.104 0.000 2.109 101 L HA -0.168 4.174 4.340 0.004 0.000 0.207 101 L C 2.668 179.402 176.870 -0.226 0.000 1.086 101 L CA 0.825 55.571 54.840 -0.156 0.000 0.760 101 L CB -0.805 41.125 42.059 -0.214 0.000 0.910 101 L HN 0.339 nan 8.230 nan 0.000 0.437 102 Q N -0.153 119.435 119.800 -0.355 0.000 2.170 102 Q HA -0.126 4.217 4.340 0.004 0.000 0.203 102 Q C 2.343 178.234 176.000 -0.180 0.000 0.976 102 Q CA 1.318 56.955 55.803 -0.277 0.000 0.858 102 Q CB -0.094 28.479 28.738 -0.275 0.000 0.907 102 Q HN 0.413 nan 8.270 nan 0.000 0.433 103 V N -1.143 118.663 119.914 -0.179 0.000 2.446 103 V HA -0.153 3.969 4.120 0.004 0.000 0.244 103 V C 1.143 176.981 176.094 -0.426 0.000 1.039 103 V CA 1.375 63.489 62.300 -0.310 0.000 1.045 103 V CB -0.344 31.262 31.823 -0.361 0.000 0.681 103 V HN 0.266 nan 8.190 nan 0.000 0.459 104 Y N 0.197 120.459 120.300 -0.064 0.000 2.481 104 Y HA 0.400 4.952 4.550 0.004 0.000 0.247 104 Y C 2.177 178.048 175.900 -0.050 0.000 1.151 104 Y CA 0.294 58.367 58.100 -0.045 0.000 1.238 104 Y CB 0.103 38.544 38.460 -0.032 0.000 1.179 104 Y HN 0.190 nan 8.280 nan 0.000 0.524 105 G N 0.465 109.281 108.800 0.027 0.000 2.446 105 G HA2 -0.319 3.643 3.960 0.004 0.000 0.217 105 G HA3 -0.319 3.643 3.960 0.004 0.000 0.217 105 G C 1.785 176.687 174.900 0.003 0.000 1.168 105 G CA 1.909 47.009 45.100 -0.001 0.000 0.771 105 G HN 0.418 nan 8.290 nan 0.000 0.551 106 T N -1.849 112.702 114.554 -0.004 0.000 2.951 106 T HA -0.054 4.299 4.350 0.004 0.000 0.268 106 T C 2.289 177.001 174.700 0.021 0.000 1.073 106 T CA 1.893 63.996 62.100 0.005 0.000 1.134 106 T CB -0.511 68.356 68.868 -0.002 0.000 0.884 106 T HN 0.163 nan 8.240 nan 0.000 0.479 107 T N 2.246 116.827 114.554 0.045 0.000 2.777 107 T HA 0.173 4.526 4.350 0.004 0.000 0.266 107 T C 1.887 176.621 174.700 0.057 0.000 1.040 107 T CA 0.884 63.030 62.100 0.077 0.000 1.141 107 T CB -0.466 68.506 68.868 0.173 0.000 0.868 107 T HN 0.269 nan 8.240 nan 0.000 0.444 108 L N 0.900 122.155 121.223 0.053 0.000 2.012 108 L HA -0.143 4.200 4.340 0.004 0.000 0.210 108 L C 2.705 179.541 176.870 -0.058 0.000 1.073 108 L CA 1.496 56.341 54.840 0.008 0.000 0.748 108 L CB -0.467 41.596 42.059 0.008 0.000 0.891 108 L HN 0.231 nan 8.230 nan 0.000 0.431 109 K N 0.324 120.680 120.400 -0.074 0.000 2.032 109 K HA -0.232 4.090 4.320 0.004 0.000 0.209 109 K C 2.126 178.586 176.600 -0.234 0.000 1.048 109 K CA 1.573 57.748 56.287 -0.187 0.000 0.927 109 K CB -0.157 32.305 32.500 -0.064 0.000 0.712 109 K HN 0.268 nan 8.250 nan 0.000 0.441 110 A N 1.325 124.119 122.820 -0.043 0.000 1.908 110 A HA -0.132 4.191 4.320 0.004 0.000 0.218 110 A C 2.162 179.763 177.584 0.028 0.000 1.181 110 A CA 1.476 53.534 52.037 0.036 0.000 0.627 110 A CB -0.574 18.457 19.000 0.051 0.000 0.818 110 A HN 0.356 nan 8.150 nan 0.000 0.445 111 L N -0.884 120.344 121.223 0.010 0.000 2.131 111 L HA -0.087 4.256 4.340 0.004 0.000 0.206 111 L C 2.505 179.413 176.870 0.064 0.000 1.087 111 L CA 0.585 55.446 54.840 0.035 0.000 0.767 111 L CB -0.506 41.576 42.059 0.039 0.000 0.917 111 L HN 0.226 nan 8.230 nan 0.000 0.441 112 V N -0.329 119.593 119.914 0.013 0.000 2.287 112 V HA -0.331 3.792 4.120 0.004 0.000 0.248 112 V C 2.591 178.747 176.094 0.104 0.000 1.053 112 V CA 1.821 64.155 62.300 0.057 0.000 1.027 112 V CB -0.739 30.992 31.823 -0.152 0.000 0.646 112 V HN 0.454 nan 8.190 nan 0.000 0.447 113 H N -0.288 118.848 119.070 0.109 0.000 2.353 113 H HA -0.147 4.411 4.556 0.004 0.000 0.300 113 H C 2.325 177.684 175.328 0.052 0.000 1.090 113 H CA 1.881 57.981 56.048 0.088 0.000 1.327 113 H CB -0.226 29.580 29.762 0.073 0.000 1.383 113 H HN 0.605 nan 8.280 nan 0.000 0.508 114 E N 1.139 121.423 120.200 0.140 0.000 2.072 114 E HA -0.131 4.222 4.350 0.004 0.000 0.191 114 E C 1.772 178.359 176.600 -0.023 0.000 0.985 114 E CA 1.054 57.486 56.400 0.054 0.000 0.801 114 E CB 0.209 29.931 29.700 0.036 0.000 0.750 114 E HN 0.349 nan 8.360 nan 0.000 0.452 115 K N -1.157 119.208 120.400 -0.057 0.000 2.186 115 K HA 0.005 4.327 4.320 0.004 0.000 0.202 115 K C 1.491 177.762 176.600 -0.547 0.000 1.052 115 K CA 0.973 57.083 56.287 -0.295 0.000 0.965 115 K CB 0.166 32.445 32.500 -0.369 0.000 0.746 115 K HN 0.155 nan 8.250 nan 0.000 0.457 116 F N -0.688 119.094 119.950 -0.280 0.000 2.549 116 F HA 0.282 4.812 4.527 0.005 0.000 0.275 116 F C 1.165 176.671 175.800 -0.490 0.000 0.990 116 F CA 0.254 57.877 58.000 -0.628 0.000 1.274 116 F CB 0.899 39.145 39.000 -1.257 0.000 1.064 116 F HN 0.102 nan 8.300 nan 0.000 0.715 117 G N -0.044 108.779 108.800 0.038 0.000 2.293 117 G HA2 -0.029 3.934 3.960 0.004 0.000 0.282 117 G HA3 -0.029 3.934 3.960 0.004 0.000 0.282 117 G C -1.904 173.241 174.900 0.408 0.000 1.299 117 G CA -0.905 44.327 45.100 0.220 0.000 1.018 117 G HN -0.016 nan 8.290 nan 0.000 0.478 118 D N 0.724 121.293 120.400 0.281 0.000 2.390 118 D HA 0.588 5.231 4.640 0.004 0.000 0.249 118 D C 0.874 177.374 176.300 0.333 0.000 1.144 118 D CA 2.243 56.344 54.000 0.169 0.000 0.880 118 D CB 0.750 41.556 40.800 0.010 0.000 1.182 118 D HN 1.816 nan 8.370 nan 0.000 0.451 119 G N 1.646 110.658 108.800 0.353 0.000 2.291 119 G HA2 0.280 4.242 3.960 0.004 0.000 0.249 119 G HA3 0.280 4.242 3.960 0.004 0.000 0.249 119 G C -1.217 173.836 174.900 0.255 0.000 1.340 119 G CA -0.184 45.055 45.100 0.233 0.000 1.017 119 G HN 0.795 nan 8.290 nan 0.000 0.470 120 I N -2.034 118.610 120.570 0.125 0.000 3.042 120 I HA 0.840 5.012 4.170 0.004 0.000 0.310 120 I C -0.636 175.505 176.117 0.039 0.000 1.117 120 I CA -1.617 59.720 61.300 0.062 0.000 1.003 120 I CB 1.908 39.910 38.000 0.004 0.000 1.228 120 I HN 0.503 nan 8.210 nan 0.000 0.443 121 I N 2.454 123.003 120.570 -0.035 0.000 2.315 121 I HA 0.316 4.488 4.170 0.004 0.000 0.291 121 I C 0.626 176.717 176.117 -0.043 0.000 1.006 121 I CA -0.165 61.093 61.300 -0.069 0.000 1.265 121 I CB 0.841 38.767 38.000 -0.122 0.000 1.387 121 I HN 0.786 nan 8.210 nan 0.000 0.475 122 S N 4.352 120.045 115.700 -0.012 0.000 2.562 122 S HA 0.332 4.804 4.470 0.004 0.000 0.281 122 S C 1.015 175.583 174.600 -0.053 0.000 1.333 122 S CA -0.030 58.161 58.200 -0.015 0.000 1.052 122 S CB 0.768 63.983 63.200 0.024 0.000 0.884 122 S HN 0.745 nan 8.310 nan 0.000 0.506 123 A N 5.088 127.801 122.820 -0.177 0.000 2.308 123 A HA 0.286 4.608 4.320 0.004 0.000 0.217 123 A C 1.257 178.722 177.584 -0.200 0.000 1.216 123 A CA -0.087 51.687 52.037 -0.439 0.000 0.864 123 A CB -0.148 18.607 19.000 -0.409 0.000 0.902 123 A HN 0.759 nan 8.150 nan 0.000 0.499 124 I N -0.924 119.642 120.570 -0.008 0.000 3.345 124 I HA 0.075 4.248 4.170 0.004 0.000 0.258 124 I C 0.452 176.651 176.117 0.136 0.000 1.134 124 I CA 0.511 61.847 61.300 0.061 0.000 1.457 124 I CB -1.013 36.997 38.000 0.018 0.000 1.425 124 I HN 0.276 nan 8.210 nan 0.000 0.461 125 N N 2.210 120.977 118.700 0.113 0.000 2.605 125 N HA 0.081 4.824 4.740 0.004 0.000 0.258 125 N C -1.439 174.183 175.510 0.187 0.000 1.156 125 N CA 0.131 53.244 53.050 0.106 0.000 1.008 125 N CB -0.424 38.097 38.487 0.056 0.000 1.354 125 N HN 0.058 nan 8.380 nan 0.000 0.509 126 F N 2.344 122.293 119.950 -0.002 0.000 2.650 126 F HA 0.440 4.971 4.527 0.007 0.000 0.310 126 F C -1.566 174.238 175.800 0.007 0.000 1.112 126 F CA -0.844 57.154 58.000 -0.003 0.000 0.986 126 F CB 1.107 40.103 39.000 -0.006 0.000 1.285 126 F HN 0.298 nan 8.300 nan 0.000 0.440 127 K N 5.889 125.708 120.400 -0.969 0.000 2.509 127 K HA 0.877 5.199 4.320 0.004 0.000 0.266 127 K C -2.120 173.832 176.600 -1.079 0.000 0.987 127 K CA -1.044 54.759 56.287 -0.808 0.000 0.868 127 K CB 2.959 35.261 32.500 -0.330 0.000 1.421 127 K HN 0.900 nan 8.250 nan 0.000 0.444 128 L N -1.166 119.738 121.223 -0.531 0.000 2.415 128 L HA 0.699 5.041 4.340 0.004 0.000 0.256 128 L C -1.957 174.828 176.870 -0.141 0.000 1.010 128 L CA -0.708 53.947 54.840 -0.309 0.000 0.826 128 L CB 2.490 44.458 42.059 -0.153 0.000 1.405 128 L HN 1.019 nan 8.230 nan 0.000 0.410 129 D N 1.002 121.343 120.400 -0.097 0.000 2.602 129 D HA 0.546 5.188 4.640 0.004 0.000 0.236 129 D C -1.571 174.712 176.300 -0.029 0.000 1.209 129 D CA -0.450 53.518 54.000 -0.054 0.000 0.831 129 D CB 2.926 43.697 40.800 -0.048 0.000 1.478 129 D HN 0.458 nan 8.370 nan 0.000 0.438 130 V N 0.724 120.631 119.914 -0.013 0.000 2.487 130 V HA 0.476 4.599 4.120 0.004 0.000 0.298 130 V C -0.257 175.846 176.094 0.015 0.000 1.028 130 V CA -0.689 61.616 62.300 0.009 0.000 0.860 130 V CB 1.610 33.441 31.823 0.014 0.000 0.991 130 V HN 0.641 nan 8.190 nan 0.000 0.427 131 K N 3.995 124.407 120.400 0.021 0.000 2.378 131 K HA 0.598 4.921 4.320 0.004 0.000 0.252 131 K C -0.818 175.798 176.600 0.026 0.000 0.931 131 K CA -0.790 55.509 56.287 0.019 0.000 0.794 131 K CB 1.987 34.493 32.500 0.011 0.000 1.181 131 K HN 0.620 nan 8.250 nan 0.000 0.425 132 K N 3.858 124.273 120.400 0.025 0.000 2.211 132 K HA 0.372 4.694 4.320 0.004 0.000 0.275 132 K C -0.882 175.729 176.600 0.019 0.000 1.024 132 K CA -0.725 55.577 56.287 0.026 0.000 0.887 132 K CB 1.158 33.675 32.500 0.028 0.000 1.084 132 K HN 0.469 nan 8.250 nan 0.000 0.463 133 V N 0.544 120.469 119.914 0.018 0.000 3.001 133 V HA 0.798 4.920 4.120 0.004 0.000 0.314 133 V C -0.313 175.789 176.094 0.013 0.000 1.099 133 V CA -1.199 61.109 62.300 0.013 0.000 0.989 133 V CB 1.389 33.218 31.823 0.011 0.000 1.040 133 V HN 0.881 nan 8.190 nan 0.000 0.434 134 A N 1.549 124.376 122.820 0.010 0.000 2.462 134 A HA 0.372 4.695 4.320 0.004 0.000 0.243 134 A C 0.126 177.715 177.584 0.008 0.000 1.076 134 A CA 0.128 52.170 52.037 0.009 0.000 0.773 134 A CB -0.026 18.978 19.000 0.008 0.000 1.010 134 A HN 1.019 nan 8.150 nan 0.000 0.493 135 D N 2.423 122.828 120.400 0.008 0.000 2.277 135 D HA 0.294 4.937 4.640 0.004 0.000 0.249 135 D C -1.592 174.712 176.300 0.006 0.000 1.134 135 D CA -1.673 52.331 54.000 0.007 0.000 0.863 135 D CB 1.402 42.206 40.800 0.007 0.000 1.143 135 D HN 0.153 nan 8.370 nan 0.000 0.458 136 P HA -0.123 nan 4.420 nan 0.000 0.218 136 P C 0.591 177.894 177.300 0.005 0.000 1.146 136 P CA 0.940 64.042 63.100 0.005 0.000 0.813 136 P CB 0.392 32.094 31.700 0.004 0.000 0.778 137 E N -0.889 119.314 120.200 0.005 0.000 2.489 137 E HA 0.261 4.614 4.350 0.004 0.000 0.193 137 E C 1.009 177.612 176.600 0.005 0.000 1.057 137 E CA 0.397 56.800 56.400 0.005 0.000 0.866 137 E CB -0.130 29.573 29.700 0.005 0.000 0.916 137 E HN 0.179 nan 8.360 nan 0.000 0.500 138 G N -0.381 108.422 108.800 0.006 0.000 2.640 138 G HA2 0.275 4.238 3.960 0.004 0.000 0.686 138 G HA3 0.275 4.238 3.960 0.004 0.000 0.686 138 G C 0.230 175.134 174.900 0.007 0.000 1.229 138 G CA -0.421 44.683 45.100 0.006 0.000 0.796 138 G HN 0.523 nan 8.290 nan 0.000 0.654 139 G N 0.488 109.293 108.800 0.008 0.000 2.615 139 G HA2 0.313 4.276 3.960 0.004 0.000 0.218 139 G HA3 0.313 4.276 3.960 0.004 0.000 0.218 139 G C -0.299 174.607 174.900 0.011 0.000 1.339 139 G CA 0.638 45.744 45.100 0.010 0.000 0.884 139 G HN 1.578 nan 8.290 nan 0.000 0.559 140 E N -0.350 119.857 120.200 0.012 0.000 2.369 140 E HA 0.691 5.043 4.350 0.004 0.000 0.270 140 E C -0.177 176.432 176.600 0.015 0.000 0.909 140 E CA -0.940 55.469 56.400 0.014 0.000 0.775 140 E CB 1.988 31.698 29.700 0.018 0.000 1.270 140 E HN 0.619 nan 8.360 nan 0.000 0.445 141 R N 0.368 120.877 120.500 0.016 0.000 2.807 141 R HA 0.726 5.068 4.340 0.004 0.000 0.276 141 R C -1.132 175.183 176.300 0.025 0.000 0.979 141 R CA -1.061 55.050 56.100 0.017 0.000 0.928 141 R CB 1.941 32.248 30.300 0.012 0.000 1.191 141 R HN 0.480 nan 8.270 nan 0.000 0.471 142 A N 1.821 124.662 122.820 0.034 0.000 2.290 142 A HA 0.504 4.827 4.320 0.004 0.000 0.310 142 A C -0.419 177.193 177.584 0.047 0.000 1.202 142 A CA -0.602 51.465 52.037 0.050 0.000 0.837 142 A CB 0.985 20.034 19.000 0.082 0.000 1.139 142 A HN 0.399 nan 8.150 nan 0.000 0.509 143 V N 4.816 124.753 119.914 0.040 0.000 2.293 143 V HA 0.286 4.408 4.120 0.004 0.000 0.275 143 V C -0.372 175.743 176.094 0.035 0.000 1.021 143 V CA 0.027 62.345 62.300 0.030 0.000 0.815 143 V CB 0.491 32.323 31.823 0.015 0.000 1.025 143 V HN 0.721 nan 8.190 nan 0.000 0.448 144 I N 3.995 124.596 120.570 0.051 0.000 2.312 144 I HA 0.360 4.533 4.170 0.004 0.000 0.290 144 I C 0.363 176.495 176.117 0.024 0.000 1.008 144 I CA 0.056 61.384 61.300 0.047 0.000 1.226 144 I CB 1.685 39.742 38.000 0.095 0.000 1.371 144 I HN 0.447 nan 8.210 nan 0.000 0.468 145 T N 7.559 122.110 114.554 -0.006 0.000 2.749 145 T HA 0.526 4.878 4.350 0.004 0.000 0.287 145 T C -0.092 174.576 174.700 -0.054 0.000 0.970 145 T CA -0.448 61.637 62.100 -0.024 0.000 0.980 145 T CB 0.544 69.388 68.868 -0.040 0.000 0.924 145 T HN 0.270 nan 8.240 nan 0.000 0.456 146 L N 3.553 124.769 121.223 -0.012 0.000 2.282 146 L HA 0.558 4.901 4.340 0.004 0.000 0.288 146 L C -0.032 176.809 176.870 -0.049 0.000 1.033 146 L CA -0.757 54.089 54.840 0.010 0.000 0.807 146 L CB 1.053 43.237 42.059 0.208 0.000 1.209 146 L HN 0.532 nan 8.230 nan 0.000 0.423 147 D N 2.841 123.095 120.400 -0.244 0.000 2.389 147 D HA 0.498 5.140 4.640 0.004 0.000 0.256 147 D C -0.495 175.744 176.300 -0.102 0.000 1.239 147 D CA -0.139 53.767 54.000 -0.156 0.000 0.925 147 D CB 1.674 42.356 40.800 -0.196 0.000 1.145 147 D HN 0.608 nan 8.370 nan 0.000 0.542 148 G N 1.940 110.794 108.800 0.089 0.000 2.524 148 G HA2 0.447 4.410 3.960 0.004 0.000 0.310 148 G HA3 0.447 4.410 3.960 0.004 0.000 0.310 148 G C -0.680 174.264 174.900 0.074 0.000 1.279 148 G CA -0.894 44.320 45.100 0.190 0.000 0.974 148 G HN 0.306 nan 8.290 nan 0.000 0.484 149 K N 0.591 121.037 120.400 0.076 0.000 2.412 149 K HA 0.197 4.520 4.320 0.004 0.000 0.281 149 K C -0.494 176.127 176.600 0.035 0.000 1.027 149 K CA -0.484 55.836 56.287 0.055 0.000 0.989 149 K CB 0.236 32.761 32.500 0.043 0.000 0.935 149 K HN 0.444 nan 8.250 nan 0.000 0.475 150 Y N 2.932 123.171 120.300 -0.101 0.000 2.496 150 Y HA 0.334 4.886 4.550 0.004 0.000 0.334 150 Y C 0.211 176.093 175.900 -0.030 0.000 1.080 150 Y CA -0.125 57.888 58.100 -0.146 0.000 1.355 150 Y CB 0.524 38.916 38.460 -0.113 0.000 1.193 150 Y HN 0.649 nan 8.280 nan 0.000 0.523 151 G N 8.676 117.206 108.800 -0.451 0.000 2.522 151 G HA2 0.430 4.393 3.960 0.004 0.000 0.318 151 G HA3 0.430 4.393 3.960 0.004 0.000 0.318 151 G C -3.095 171.380 174.900 -0.708 0.000 1.192 151 G CA -1.688 43.126 45.100 -0.477 0.000 0.988 151 G HN 0.532 nan 8.290 nan 0.000 0.480 152 P HA 0.215 nan 4.420 nan 0.000 0.275 152 P C -0.057 177.147 177.300 -0.159 0.000 1.227 152 P CA -0.036 62.743 63.100 -0.534 0.000 0.781 152 P CB 1.387 32.909 31.700 -0.297 0.000 0.906 153 T N 4.021 118.563 114.554 -0.019 0.000 2.738 153 T HA 0.263 4.616 4.350 0.004 0.000 0.298 153 T C 0.106 174.838 174.700 0.054 0.000 0.962 153 T CA -0.323 61.795 62.100 0.030 0.000 0.972 153 T CB 0.076 68.976 68.868 0.053 0.000 0.928 153 T HN 0.246 nan 8.240 nan 0.000 0.474 154 K N 3.558 123.995 120.400 0.062 0.000 2.259 154 K HA 0.547 4.870 4.320 0.004 0.000 0.249 154 K C -2.339 174.328 176.600 0.112 0.000 0.942 154 K CA -1.962 54.370 56.287 0.075 0.000 0.816 154 K CB 1.015 33.554 32.500 0.066 0.000 1.155 154 K HN 0.309 nan 8.250 nan 0.000 0.428 155 P HA -0.027 nan 4.420 nan 0.000 0.267 155 P C -0.965 176.409 177.300 0.123 0.000 1.201 155 P CA 0.078 63.190 63.100 0.019 0.000 0.775 155 P CB 0.232 31.913 31.700 -0.033 0.000 0.854 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574