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 1mel_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQASGGGS VQAGGSLRLS cAASGYTIGP YcMGWFRQAP GKEREGVAAI DATA SEQUENCE NMGGGITYYA DSVKGRFTIS QDNAKNTVYL LMNSLEPEDT AIYYcAADST DATA SEQUENCE IYASYYEcGH GLSTGGYGYD SWGQGTQVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.033 176.094 -0.101 0.000 1.182 2 V CA 0.000 62.118 62.300 -0.304 0.000 1.235 2 V CB 0.000 31.394 31.823 -0.715 0.000 1.184 3 Q N 2.787 122.579 119.800 -0.014 0.000 2.413 3 Q HA 0.848 5.196 4.340 0.013 0.000 0.276 3 Q C -1.514 174.544 176.000 0.096 0.000 1.099 3 Q CA -0.911 54.917 55.803 0.043 0.000 0.814 3 Q CB 3.201 31.961 28.738 0.037 0.000 1.379 3 Q HN 0.774 nan 8.270 nan 0.000 0.436 4 L N 2.048 123.321 121.223 0.084 0.000 2.441 4 L HA 0.420 4.768 4.340 0.013 0.000 0.270 4 L C -1.156 175.754 176.870 0.067 0.000 0.973 4 L CA -0.705 54.176 54.840 0.068 0.000 0.842 4 L CB 2.111 44.200 42.059 0.051 0.000 1.239 4 L HN 0.517 nan 8.230 nan 0.000 0.406 5 Q N 2.632 122.466 119.800 0.057 0.000 2.363 5 Q HA 0.628 4.977 4.340 0.013 0.000 0.265 5 Q C -0.506 175.548 176.000 0.090 0.000 1.032 5 Q CA -0.171 55.676 55.803 0.074 0.000 0.746 5 Q CB 1.945 30.723 28.738 0.066 0.000 1.237 5 Q HN 0.698 nan 8.270 nan 0.000 0.475 6 A N 2.275 125.171 122.820 0.127 0.000 2.287 6 A HA 0.864 5.192 4.320 0.013 0.000 0.273 6 A C -0.416 177.265 177.584 0.162 0.000 1.091 6 A CA -0.175 51.981 52.037 0.197 0.000 0.817 6 A CB 0.856 20.029 19.000 0.289 0.000 1.069 6 A HN 0.687 nan 8.150 nan 0.000 0.492 7 S N -1.622 114.183 115.700 0.175 0.000 2.607 7 S HA 0.856 5.334 4.470 0.013 0.000 0.273 7 S C 0.125 174.772 174.600 0.079 0.000 1.148 7 S CA 0.168 58.434 58.200 0.111 0.000 0.833 7 S CB 1.711 64.976 63.200 0.108 0.000 1.130 7 S HN 2.535 nan 8.310 nan 0.000 0.470 8 G N 0.170 108.986 108.800 0.028 0.000 2.472 8 G HA2 0.435 4.403 3.960 0.013 0.000 0.205 8 G HA3 0.435 4.403 3.960 0.013 0.000 0.205 8 G C 0.288 175.152 174.900 -0.060 0.000 1.270 8 G CA -0.013 45.067 45.100 -0.033 0.000 0.974 8 G HN 2.268 nan 8.290 nan 0.000 0.542 9 G N -1.971 106.750 108.800 -0.131 0.000 2.855 9 G HA2 0.481 4.449 3.960 0.013 0.000 0.352 9 G HA3 0.481 4.449 3.960 0.013 0.000 0.352 9 G C 1.107 175.953 174.900 -0.090 0.000 1.415 9 G CA 0.868 45.886 45.100 -0.137 0.000 0.871 9 G HN 3.243 nan 8.290 nan 0.000 0.543 10 G N -1.766 106.990 108.800 -0.074 0.000 2.236 10 G HA2 0.611 4.579 3.960 0.013 0.000 0.231 10 G HA3 0.611 4.579 3.960 0.013 0.000 0.231 10 G C -0.044 174.828 174.900 -0.046 0.000 1.334 10 G CA 0.769 45.841 45.100 -0.047 0.000 1.137 10 G HN 2.794 nan 8.290 nan 0.000 0.482 11 S N -1.438 114.239 115.700 -0.037 0.000 2.600 11 S HA 0.915 5.394 4.470 0.013 0.000 0.300 11 S C -0.601 173.977 174.600 -0.038 0.000 1.087 11 S CA -0.022 58.160 58.200 -0.030 0.000 0.965 11 S CB 1.987 65.178 63.200 -0.015 0.000 1.089 11 S HN 2.343 nan 8.310 nan 0.000 0.496 12 V N 0.539 120.433 119.914 -0.033 0.000 3.264 12 V HA 0.488 4.617 4.120 0.013 0.000 0.294 12 V C -1.658 174.422 176.094 -0.023 0.000 1.429 12 V CA -0.682 61.596 62.300 -0.036 0.000 1.053 12 V CB 2.055 33.845 31.823 -0.055 0.000 1.128 12 V HN 1.167 nan 8.190 nan 0.000 0.452 13 Q N 2.494 122.282 119.800 -0.020 0.000 2.299 13 Q HA 0.728 5.076 4.340 0.013 0.000 0.246 13 Q C 0.249 176.243 176.000 -0.009 0.000 0.935 13 Q CA 0.132 55.928 55.803 -0.012 0.000 0.887 13 Q CB 1.618 30.349 28.738 -0.012 0.000 1.223 13 Q HN 1.421 nan 8.270 nan 0.000 0.439 14 A N 1.887 124.706 122.820 -0.001 0.000 2.587 14 A HA 0.338 4.666 4.320 0.013 0.000 0.233 14 A C 1.126 178.710 177.584 -0.000 0.000 1.049 14 A CA 0.927 52.967 52.037 0.005 0.000 0.754 14 A CB -0.730 18.275 19.000 0.009 0.000 0.977 14 A HN 1.287 nan 8.150 nan 0.000 0.509 15 G N 1.184 109.985 108.800 0.002 0.000 2.241 15 G HA2 -0.016 3.952 3.960 0.013 0.000 0.244 15 G HA3 -0.016 3.952 3.960 0.013 0.000 0.244 15 G C 1.049 175.941 174.900 -0.013 0.000 0.998 15 G CA 0.637 45.735 45.100 -0.003 0.000 0.621 15 G HN 1.969 nan 8.290 nan 0.000 0.519 16 G N -0.435 108.352 108.800 -0.022 0.000 2.508 16 G HA2 0.646 4.614 3.960 0.013 0.000 0.278 16 G HA3 0.646 4.614 3.960 0.013 0.000 0.278 16 G C -0.031 174.838 174.900 -0.052 0.000 1.389 16 G CA 0.730 45.808 45.100 -0.037 0.000 1.050 16 G HN 1.099 nan 8.290 nan 0.000 0.522 17 S N -1.610 114.043 115.700 -0.077 0.000 2.595 17 S HA 0.719 5.197 4.470 0.013 0.000 0.281 17 S C -0.908 173.604 174.600 -0.146 0.000 1.117 17 S CA -0.466 57.665 58.200 -0.115 0.000 0.873 17 S CB 1.794 64.931 63.200 -0.105 0.000 1.108 17 S HN 0.472 nan 8.310 nan 0.000 0.477 18 L N 1.191 122.287 121.223 -0.212 0.000 2.415 18 L HA 0.661 5.009 4.340 0.013 0.000 0.256 18 L C -0.689 176.016 176.870 -0.276 0.000 1.010 18 L CA -0.727 53.974 54.840 -0.231 0.000 0.826 18 L CB 2.435 44.327 42.059 -0.279 0.000 1.405 18 L HN 0.552 nan 8.230 nan 0.000 0.410 19 R N 1.878 122.237 120.500 -0.234 0.000 2.483 19 R HA 0.632 4.980 4.340 0.013 0.000 0.303 19 R C -1.817 174.370 176.300 -0.188 0.000 0.987 19 R CA -0.514 55.453 56.100 -0.221 0.000 0.881 19 R CB 1.324 31.528 30.300 -0.161 0.000 1.177 19 R HN 0.531 nan 8.270 nan 0.000 0.451 20 L N 2.047 123.097 121.223 -0.288 0.000 2.375 20 L HA 0.588 4.936 4.340 0.013 0.000 0.268 20 L C -0.119 176.774 176.870 0.039 0.000 1.058 20 L CA -0.559 54.130 54.840 -0.251 0.000 0.803 20 L CB 2.086 43.727 42.059 -0.697 0.000 1.212 20 L HN 0.639 nan 8.230 nan 0.000 0.451 21 S N -0.365 115.491 115.700 0.261 0.000 2.588 21 S HA 0.621 5.099 4.470 0.013 0.000 0.275 21 S C -1.646 173.176 174.600 0.370 0.000 1.130 21 S CA -0.602 57.799 58.200 0.334 0.000 0.855 21 S CB 2.146 65.520 63.200 0.289 0.000 1.116 21 S HN 0.671 nan 8.310 nan 0.000 0.472 22 c N 2.127 120.809 118.600 0.136 0.000 2.871 22 c HA 0.784 5.362 4.570 0.013 0.000 0.378 22 c C -0.887 173.160 174.090 -0.071 0.000 1.052 22 c CA -0.179 56.161 56.329 0.019 0.000 1.250 22 c CB -0.229 42.160 42.510 -0.201 0.000 1.689 22 c HN 1.048 nan 8.230 nan 0.000 0.506 23 A N 4.251 127.054 122.820 -0.029 0.000 2.303 23 A HA 0.864 5.192 4.320 0.013 0.000 0.320 23 A C 0.021 177.605 177.584 0.000 0.000 1.192 23 A CA 0.113 52.133 52.037 -0.029 0.000 0.821 23 A CB 0.988 19.992 19.000 0.006 0.000 1.188 23 A HN 1.869 nan 8.150 nan 0.000 0.492 24 A N 2.066 124.884 122.820 -0.005 0.000 2.327 24 A HA 0.728 5.056 4.320 0.013 0.000 0.283 24 A C 0.367 178.043 177.584 0.154 0.000 1.127 24 A CA -0.174 51.917 52.037 0.090 0.000 0.810 24 A CB 0.548 19.535 19.000 -0.022 0.000 1.066 24 A HN 0.894 nan 8.150 nan 0.000 0.492 25 S N -0.449 115.373 115.700 0.204 0.000 2.599 25 S HA 0.684 5.162 4.470 0.013 0.000 0.287 25 S C 0.624 175.295 174.600 0.118 0.000 1.105 25 S CA 0.405 58.690 58.200 0.142 0.000 0.899 25 S CB 1.640 64.884 63.200 0.074 0.000 1.100 25 S HN 2.369 nan 8.310 nan 0.000 0.482 26 G N 1.012 109.854 108.800 0.070 0.000 2.136 26 G HA2 -0.223 3.745 3.960 0.013 0.000 0.242 26 G HA3 -0.223 3.745 3.960 0.013 0.000 0.242 26 G C -0.492 174.366 174.900 -0.069 0.000 0.989 26 G CA 0.170 45.257 45.100 -0.023 0.000 0.682 26 G HN 0.552 nan 8.290 nan 0.000 0.522 27 Y N 0.369 120.666 120.300 -0.004 0.000 2.361 27 Y HA 0.492 5.049 4.550 0.011 0.000 0.332 27 Y C 1.938 177.836 175.900 -0.003 0.000 1.101 27 Y CA 0.285 58.381 58.100 -0.005 0.000 1.137 27 Y CB 1.822 40.278 38.460 -0.006 0.000 1.207 27 Y HN 0.191 nan 8.280 nan 0.000 0.463 28 T N -0.654 113.995 114.554 0.158 0.000 2.988 28 T HA 0.276 4.634 4.350 0.013 0.000 0.240 28 T C 0.276 175.039 174.700 0.105 0.000 1.014 28 T CA 0.429 62.584 62.100 0.092 0.000 1.155 28 T CB 0.012 68.909 68.868 0.049 0.000 0.872 28 T HN 0.383 nan 8.240 nan 0.000 0.440 29 I N 0.848 121.499 120.570 0.136 0.000 2.498 29 I HA 0.726 4.904 4.170 0.013 0.000 0.290 29 I C 0.670 176.864 176.117 0.129 0.000 1.032 29 I CA -0.858 60.504 61.300 0.104 0.000 1.073 29 I CB 1.681 39.727 38.000 0.077 0.000 1.251 29 I HN 0.608 nan 8.210 nan 0.000 0.426 30 G N 5.547 114.360 108.800 0.021 0.000 2.587 30 G HA2 -0.095 3.873 3.960 0.013 0.000 0.212 30 G HA3 -0.095 3.873 3.960 0.013 0.000 0.212 30 G C -3.104 171.546 174.900 -0.416 0.000 1.327 30 G CA -0.856 44.185 45.100 -0.098 0.000 0.898 30 G HN 0.564 nan 8.290 nan 0.000 0.551 31 P HA 0.186 nan 4.420 nan 0.000 0.272 31 P C 0.124 177.368 177.300 -0.093 0.000 1.240 31 P CA 0.069 62.946 63.100 -0.372 0.000 0.791 31 P CB 0.683 32.120 31.700 -0.437 0.000 0.978 32 Y N 0.472 120.729 120.300 -0.073 0.000 2.286 32 Y HA 0.036 4.593 4.550 0.013 0.000 0.293 32 Y C 0.680 176.599 175.900 0.032 0.000 1.124 32 Y CA 1.238 59.358 58.100 0.034 0.000 1.178 32 Y CB 0.281 38.841 38.460 0.166 0.000 1.010 32 Y HN 0.261 nan 8.280 nan 0.000 0.536 33 c N 1.156 119.861 118.600 0.175 0.000 2.712 33 c HA 0.687 5.265 4.570 0.013 0.000 0.308 33 c C -0.561 173.569 174.090 0.068 0.000 1.201 33 c CA -1.117 55.283 56.329 0.119 0.000 1.554 33 c CB 1.302 43.867 42.510 0.092 0.000 2.117 33 c HN 0.247 nan 8.230 nan 0.000 0.480 34 M N 1.848 121.499 119.600 0.085 0.000 2.324 34 M HA 0.637 5.126 4.480 0.013 0.000 0.288 34 M C -0.048 176.229 176.300 -0.037 0.000 1.097 34 M CA 0.097 55.385 55.300 -0.020 0.000 0.928 34 M CB 2.438 34.951 32.600 -0.144 0.000 1.648 34 M HN 1.003 nan 8.290 nan 0.000 0.460 35 G N 1.529 110.199 108.800 -0.218 0.000 2.721 35 G HA2 0.779 4.747 3.960 0.013 0.000 0.296 35 G HA3 0.779 4.747 3.960 0.013 0.000 0.296 35 G C -2.770 171.758 174.900 -0.620 0.000 1.383 35 G CA -0.534 44.365 45.100 -0.334 0.000 0.788 35 G HN 0.683 nan 8.290 nan 0.000 0.500 36 W N -0.797 120.339 121.300 -0.274 0.000 2.819 36 W HA 0.756 5.422 4.660 0.011 0.000 0.337 36 W C -1.214 175.077 176.519 -0.381 0.000 1.077 36 W CA -0.664 56.608 57.345 -0.122 0.000 1.226 36 W CB 2.091 31.607 29.460 0.094 0.000 1.419 36 W HN 0.327 nan 8.180 nan 0.000 0.502 37 F N 1.820 121.935 119.950 0.275 0.000 2.579 37 F HA 0.720 5.254 4.527 0.012 0.000 0.324 37 F C 0.149 176.091 175.800 0.237 0.000 1.058 37 F CA -1.405 56.734 58.000 0.232 0.000 0.944 37 F CB 2.090 41.268 39.000 0.296 0.000 1.245 37 F HN 0.242 nan 8.300 nan 0.000 0.477 38 R N 0.869 121.526 120.500 0.262 0.000 2.651 38 R HA 0.650 4.998 4.340 0.013 0.000 0.278 38 R C -1.771 174.600 176.300 0.117 0.000 1.010 38 R CA -1.094 54.983 56.100 -0.038 0.000 0.896 38 R CB 1.926 31.808 30.300 -0.696 0.000 1.211 38 R HN 0.516 nan 8.270 nan 0.000 0.456 39 Q N 2.629 122.523 119.800 0.156 0.000 2.508 39 Q HA 0.473 4.821 4.340 0.013 0.000 0.247 39 Q C -1.105 174.950 176.000 0.092 0.000 1.047 39 Q CA -0.218 55.688 55.803 0.172 0.000 0.783 39 Q CB 1.571 30.492 28.738 0.305 0.000 1.172 39 Q HN 0.801 nan 8.270 nan 0.000 0.515 40 A N 4.703 127.558 122.820 0.058 0.000 2.407 40 A HA 0.517 4.845 4.320 0.013 0.000 0.248 40 A C -2.122 175.498 177.584 0.060 0.000 1.082 40 A CA -1.163 50.908 52.037 0.055 0.000 0.785 40 A CB -0.219 18.811 19.000 0.049 0.000 1.020 40 A HN 0.692 nan 8.150 nan 0.000 0.489 41 P HA 0.159 nan 4.420 nan 0.000 0.265 41 P C 0.733 178.059 177.300 0.042 0.000 1.222 41 P CA 1.508 64.638 63.100 0.051 0.000 0.767 41 P CB 0.414 32.143 31.700 0.048 0.000 0.801 42 G N 2.117 110.940 108.800 0.039 0.000 2.143 42 G HA2 -0.237 3.731 3.960 0.013 0.000 0.248 42 G HA3 -0.237 3.731 3.960 0.013 0.000 0.248 42 G C 0.047 174.966 174.900 0.031 0.000 0.991 42 G CA 0.300 45.419 45.100 0.032 0.000 0.689 42 G HN 0.543 nan 8.290 nan 0.000 0.522 43 K N -0.162 120.261 120.400 0.038 0.000 2.261 43 K HA 0.693 5.021 4.320 0.013 0.000 0.242 43 K C 0.114 176.739 176.600 0.041 0.000 1.083 43 K CA -0.836 55.474 56.287 0.037 0.000 0.880 43 K CB 0.790 33.314 32.500 0.040 0.000 1.353 43 K HN 0.134 nan 8.250 nan 0.000 0.486 44 E N 1.189 121.416 120.200 0.043 0.000 2.313 44 E HA 0.181 4.539 4.350 0.013 0.000 0.272 44 E C -0.397 176.245 176.600 0.070 0.000 1.038 44 E CA -0.585 55.844 56.400 0.049 0.000 0.863 44 E CB 1.038 30.767 29.700 0.048 0.000 1.060 44 E HN 0.318 nan 8.360 nan 0.000 0.402 45 R N 1.473 122.022 120.500 0.081 0.000 2.484 45 R HA -0.022 4.326 4.340 0.013 0.000 0.293 45 R C -0.098 176.306 176.300 0.173 0.000 1.023 45 R CA 0.442 56.623 56.100 0.135 0.000 1.037 45 R CB 0.400 30.770 30.300 0.116 0.000 0.951 45 R HN 0.491 nan 8.270 nan 0.000 0.418 46 E N 2.102 122.414 120.200 0.186 0.000 2.171 46 E HA 0.309 4.667 4.350 0.013 0.000 0.271 46 E C -0.782 175.917 176.600 0.166 0.000 0.916 46 E CA -0.792 55.697 56.400 0.148 0.000 0.774 46 E CB 1.518 31.261 29.700 0.072 0.000 1.128 46 E HN 0.774 nan 8.360 nan 0.000 0.403 47 G N 2.446 111.299 108.800 0.089 0.000 2.338 47 G HA2 0.255 4.223 3.960 0.013 0.000 0.295 47 G HA3 0.255 4.223 3.960 0.013 0.000 0.295 47 G C 0.453 175.265 174.900 -0.147 0.000 1.132 47 G CA -0.418 44.560 45.100 -0.203 0.000 0.922 47 G HN 0.459 nan 8.290 nan 0.000 0.427 48 V N 2.303 122.122 119.914 -0.157 0.000 2.492 48 V HA 0.516 4.644 4.120 0.013 0.000 0.241 48 V C 1.361 177.529 176.094 0.123 0.000 1.041 48 V CA 1.855 64.186 62.300 0.052 0.000 1.057 48 V CB -0.047 31.915 31.823 0.232 0.000 0.711 48 V HN 0.997 nan 8.190 nan 0.000 0.468 49 A N -1.141 121.731 122.820 0.087 0.000 2.594 49 A HA 0.867 5.195 4.320 0.013 0.000 0.296 49 A C -1.052 176.550 177.584 0.030 0.000 1.061 49 A CA 0.187 52.282 52.037 0.096 0.000 0.689 49 A CB 1.383 20.606 19.000 0.373 0.000 1.280 49 A HN 0.723 nan 8.150 nan 0.000 0.406 50 A N 0.908 123.718 122.820 -0.017 0.000 2.556 50 A HA 0.916 5.245 4.320 0.013 0.000 0.294 50 A C -1.218 176.429 177.584 0.104 0.000 1.091 50 A CA -0.372 51.713 52.037 0.080 0.000 0.704 50 A CB 1.225 20.311 19.000 0.144 0.000 1.300 50 A HN 1.889 nan 8.150 nan 0.000 0.406 51 I N 0.432 121.071 120.570 0.116 0.000 2.722 51 I HA 0.356 4.534 4.170 0.013 0.000 0.295 51 I C -1.250 174.921 176.117 0.091 0.000 1.161 51 I CA -0.776 60.556 61.300 0.053 0.000 1.032 51 I CB 2.130 40.139 38.000 0.017 0.000 1.244 51 I HN 0.771 nan 8.210 nan 0.000 0.421 52 N N 7.207 125.952 118.700 0.075 0.000 2.401 52 N HA 0.247 4.995 4.740 0.013 0.000 0.255 52 N C -0.341 175.125 175.510 -0.073 0.000 1.110 52 N CA -0.452 52.602 53.050 0.007 0.000 0.949 52 N CB 0.498 38.998 38.487 0.020 0.000 1.110 52 N HN 0.393 nan 8.380 nan 0.000 0.490 53 M N 1.962 121.495 119.600 -0.112 0.000 2.245 53 M HA 0.030 4.518 4.480 0.013 0.000 0.335 53 M C 1.713 177.936 176.300 -0.128 0.000 1.155 53 M CA 0.800 56.030 55.300 -0.116 0.000 1.055 53 M CB -0.776 31.746 32.600 -0.130 0.000 1.670 53 M HN 0.837 nan 8.290 nan 0.000 0.447 54 G N 2.898 111.651 108.800 -0.078 0.000 5.306 54 G HA2 -0.348 3.620 3.960 0.013 0.000 0.318 54 G HA3 -0.348 3.620 3.960 0.013 0.000 0.318 54 G C 1.074 175.951 174.900 -0.039 0.000 1.413 54 G CA 0.893 45.959 45.100 -0.057 0.000 0.981 54 G HN 1.058 nan 8.290 nan 0.000 0.788 55 G N 0.561 109.335 108.800 -0.043 0.000 2.545 55 G HA2 0.238 4.206 3.960 0.013 0.000 0.222 55 G HA3 0.238 4.206 3.960 0.013 0.000 0.222 55 G C 2.415 177.314 174.900 -0.001 0.000 1.126 55 G CA 2.682 47.782 45.100 0.001 0.000 0.754 55 G HN 2.685 nan 8.290 nan 0.000 0.583 56 G N -1.064 107.725 108.800 -0.018 0.000 2.159 56 G HA2 -0.255 3.713 3.960 0.013 0.000 0.256 56 G HA3 -0.255 3.713 3.960 0.013 0.000 0.256 56 G C 0.382 175.248 174.900 -0.055 0.000 0.977 56 G CA 0.150 45.235 45.100 -0.024 0.000 0.652 56 G HN 0.448 nan 8.290 nan 0.000 0.531 57 I N 2.213 122.745 120.570 -0.062 0.000 2.588 57 I HA 0.341 4.519 4.170 0.013 0.000 0.283 57 I C 1.259 177.094 176.117 -0.470 0.000 1.119 57 I CA 0.865 62.044 61.300 -0.200 0.000 1.419 57 I CB 0.548 38.499 38.000 -0.082 0.000 1.394 57 I HN 0.378 nan 8.210 nan 0.000 0.562 58 T N 3.915 118.058 114.554 -0.685 0.000 2.912 58 T HA 0.730 5.088 4.350 0.013 0.000 0.288 58 T C -0.908 173.018 174.700 -1.289 0.000 1.030 58 T CA -0.637 60.976 62.100 -0.812 0.000 1.020 58 T CB 1.759 70.380 68.868 -0.411 0.000 1.056 58 T HN 0.323 nan 8.240 nan 0.000 0.480 59 Y N -0.428 119.565 120.300 -0.512 0.000 2.562 59 Y HA 0.689 5.247 4.550 0.013 0.000 0.345 59 Y C -1.184 174.296 175.900 -0.701 0.000 1.045 59 Y CA -1.363 56.494 58.100 -0.405 0.000 1.028 59 Y CB 1.859 40.194 38.460 -0.207 0.000 1.297 59 Y HN 0.715 nan 8.280 nan 0.000 0.463 60 Y N 0.015 120.393 120.300 0.130 0.000 2.534 60 Y HA 0.718 5.276 4.550 0.013 0.000 0.345 60 Y C -0.007 175.911 175.900 0.029 0.000 1.031 60 Y CA -1.667 56.472 58.100 0.065 0.000 1.022 60 Y CB 1.762 40.237 38.460 0.026 0.000 1.292 60 Y HN 0.785 nan 8.280 nan 0.000 0.459 61 A N 1.199 124.107 122.820 0.148 0.000 2.386 61 A HA 0.146 4.474 4.320 0.013 0.000 0.248 61 A C 0.921 178.529 177.584 0.040 0.000 1.082 61 A CA -0.101 51.971 52.037 0.059 0.000 0.789 61 A CB 0.134 19.143 19.000 0.014 0.000 1.025 61 A HN 0.926 nan 8.150 nan 0.000 0.490 62 D N 0.956 121.370 120.400 0.023 0.000 2.218 62 D HA -0.146 4.502 4.640 0.013 0.000 0.204 62 D C 2.174 178.451 176.300 -0.038 0.000 0.976 62 D CA 1.835 55.838 54.000 0.005 0.000 0.853 62 D CB 0.059 40.865 40.800 0.010 0.000 0.939 62 D HN 0.698 nan 8.370 nan 0.000 0.481 63 S N 0.655 116.320 115.700 -0.058 0.000 2.355 63 S HA -0.137 4.341 4.470 0.013 0.000 0.222 63 S C 2.164 176.650 174.600 -0.191 0.000 1.031 63 S CA 1.189 59.330 58.200 -0.098 0.000 0.993 63 S CB -0.767 62.381 63.200 -0.086 0.000 0.859 63 S HN 0.212 nan 8.310 nan 0.000 0.453 64 V N -0.614 119.126 119.914 -0.290 0.000 3.620 64 V HA 0.363 4.491 4.120 0.013 0.000 0.286 64 V C 0.488 176.362 176.094 -0.367 0.000 1.288 64 V CA -0.276 61.682 62.300 -0.570 0.000 1.178 64 V CB -1.181 30.004 31.823 -1.063 0.000 0.986 64 V HN 0.338 nan 8.190 nan 0.000 0.431 65 K N 0.915 121.204 120.400 -0.186 0.000 2.379 65 K HA 0.487 4.815 4.320 0.013 0.000 0.284 65 K C 1.261 177.762 176.600 -0.165 0.000 1.044 65 K CA 0.884 57.082 56.287 -0.149 0.000 0.974 65 K CB 0.460 32.940 32.500 -0.034 0.000 0.962 65 K HN 0.616 nan 8.250 nan 0.000 0.474 66 G N 4.129 112.801 108.800 -0.214 0.000 2.284 66 G HA2 -0.261 3.707 3.960 0.013 0.000 0.216 66 G HA3 -0.261 3.707 3.960 0.013 0.000 0.216 66 G C 0.924 175.757 174.900 -0.111 0.000 1.009 66 G CA 0.119 45.133 45.100 -0.143 0.000 0.625 66 G HN 0.674 nan 8.290 nan 0.000 0.501 67 R N -0.851 119.591 120.500 -0.096 0.000 2.123 67 R HA 0.384 4.732 4.340 0.013 0.000 0.209 67 R C 0.583 177.044 176.300 0.269 0.000 1.078 67 R CA 0.449 56.586 56.100 0.061 0.000 1.028 67 R CB 0.118 30.466 30.300 0.080 0.000 0.939 67 R HN 0.277 nan 8.270 nan 0.000 0.463 68 F N 1.137 120.968 119.950 -0.199 0.000 2.403 68 F HA 0.410 4.945 4.527 0.015 0.000 0.326 68 F C 0.334 175.958 175.800 -0.293 0.000 1.081 68 F CA -1.021 56.874 58.000 -0.176 0.000 1.041 68 F CB 1.545 40.508 39.000 -0.062 0.000 1.234 68 F HN -0.267 nan 8.300 nan 0.000 0.503 69 T N 3.049 117.650 114.554 0.079 0.000 3.109 69 T HA 0.430 4.788 4.350 0.013 0.000 0.311 69 T C -0.915 173.932 174.700 0.245 0.000 1.011 69 T CA -0.381 61.780 62.100 0.103 0.000 1.026 69 T CB 1.543 70.425 68.868 0.023 0.000 1.047 69 T HN 0.502 nan 8.240 nan 0.000 0.448 70 I N 3.554 124.380 120.570 0.427 0.000 2.460 70 I HA 0.758 4.936 4.170 0.013 0.000 0.298 70 I C -0.060 176.198 176.117 0.236 0.000 0.989 70 I CA 0.005 61.498 61.300 0.321 0.000 1.173 70 I CB 0.977 39.183 38.000 0.342 0.000 1.338 70 I HN 0.808 nan 8.210 nan 0.000 0.456 71 S N 5.650 121.486 115.700 0.228 0.000 2.671 71 S HA 0.608 5.086 4.470 0.013 0.000 0.277 71 S C -1.392 173.305 174.600 0.162 0.000 1.165 71 S CA -0.893 57.415 58.200 0.181 0.000 0.822 71 S CB 1.870 65.181 63.200 0.184 0.000 1.150 71 S HN 0.708 nan 8.310 nan 0.000 0.479 72 Q N -0.434 119.435 119.800 0.115 0.000 2.375 72 Q HA 0.590 4.938 4.340 0.013 0.000 0.271 72 Q C -1.120 174.935 176.000 0.092 0.000 1.074 72 Q CA -0.698 55.135 55.803 0.048 0.000 0.808 72 Q CB 1.806 30.544 28.738 0.001 0.000 1.327 72 Q HN 0.630 nan 8.270 nan 0.000 0.441 73 D N 0.834 121.272 120.400 0.064 0.000 2.369 73 D HA 0.035 4.683 4.640 0.013 0.000 0.211 73 D C 0.274 176.604 176.300 0.050 0.000 1.077 73 D CA 0.382 54.458 54.000 0.127 0.000 0.842 73 D CB 0.343 41.277 40.800 0.223 0.000 0.947 73 D HN 0.750 nan 8.370 nan 0.000 0.509 74 N N -0.248 118.457 118.700 0.007 0.000 1.404 74 N HA -0.430 4.318 4.740 0.013 0.000 0.158 74 N C 0.908 176.413 175.510 -0.008 0.000 0.802 74 N CA 3.054 56.100 53.050 -0.007 0.000 1.056 74 N CB -1.323 37.168 38.487 0.006 0.000 1.314 74 N HN 0.383 nan 8.380 nan 0.000 0.482 75 A N -1.262 121.561 122.820 0.005 0.000 5.195 75 A HA -0.328 4.000 4.320 0.013 0.000 0.339 75 A C 0.514 178.099 177.584 0.003 0.000 1.740 75 A CA 2.941 54.984 52.037 0.011 0.000 0.704 75 A CB -1.789 17.225 19.000 0.023 0.000 1.441 75 A HN 0.869 nan 8.150 nan 0.000 0.397 76 K N 1.643 122.046 120.400 0.004 0.000 3.001 76 K HA 0.357 4.685 4.320 0.013 0.000 0.257 76 K C 0.161 176.747 176.600 -0.023 0.000 1.290 76 K CA 0.441 56.732 56.287 0.007 0.000 1.252 76 K CB -0.512 32.002 32.500 0.023 0.000 1.656 76 K HN 0.523 nan 8.250 nan 0.000 0.351 77 N N 0.851 119.519 118.700 -0.052 0.000 2.707 77 N HA -0.178 4.570 4.740 0.013 0.000 0.253 77 N C -0.910 174.532 175.510 -0.114 0.000 0.998 77 N CA 1.054 54.042 53.050 -0.102 0.000 0.751 77 N CB -0.968 37.414 38.487 -0.174 0.000 0.920 77 N HN 0.317 nan 8.380 nan 0.000 0.539 78 T N -0.011 114.476 114.554 -0.111 0.000 2.845 78 T HA 0.536 4.894 4.350 0.013 0.000 0.288 78 T C 0.819 175.348 174.700 -0.286 0.000 0.980 78 T CA -0.646 61.343 62.100 -0.186 0.000 1.071 78 T CB 2.178 70.948 68.868 -0.164 0.000 0.941 78 T HN 0.204 nan 8.240 nan 0.000 0.487 79 V N 0.833 120.538 119.914 -0.348 0.000 3.102 79 V HA 0.855 4.983 4.120 0.013 0.000 0.312 79 V C -1.922 173.954 176.094 -0.364 0.000 1.135 79 V CA -1.216 60.916 62.300 -0.279 0.000 1.022 79 V CB 1.652 33.460 31.823 -0.026 0.000 1.056 79 V HN 0.785 nan 8.190 nan 0.000 0.436 80 Y N 1.433 121.886 120.300 0.253 0.000 2.553 80 Y HA 0.846 5.403 4.550 0.012 0.000 0.347 80 Y C -0.711 175.252 175.900 0.105 0.000 1.019 80 Y CA -1.060 57.148 58.100 0.180 0.000 1.032 80 Y CB 2.226 40.720 38.460 0.056 0.000 1.284 80 Y HN 0.754 nan 8.280 nan 0.000 0.466 81 L N 3.450 124.671 121.223 -0.004 0.000 2.406 81 L HA 0.577 4.925 4.340 0.013 0.000 0.270 81 L C -1.789 174.893 176.870 -0.313 0.000 0.982 81 L CA -0.732 53.954 54.840 -0.257 0.000 0.843 81 L CB 1.288 42.831 42.059 -0.860 0.000 1.225 81 L HN 0.610 nan 8.230 nan 0.000 0.412 82 L N 5.885 126.986 121.223 -0.203 0.000 2.265 82 L HA 0.615 4.963 4.340 0.013 0.000 0.288 82 L C -0.893 175.755 176.870 -0.370 0.000 1.058 82 L CA 0.235 54.935 54.840 -0.233 0.000 0.809 82 L CB 0.933 42.918 42.059 -0.123 0.000 1.179 82 L HN 0.686 nan 8.230 nan 0.000 0.429 83 M N 5.635 124.939 119.600 -0.494 0.000 2.078 83 M HA 0.454 4.942 4.480 0.013 0.000 0.320 83 M C -0.662 175.472 176.300 -0.276 0.000 0.969 83 M CA -0.296 54.589 55.300 -0.691 0.000 0.929 83 M CB 1.242 33.170 32.600 -1.119 0.000 1.504 83 M HN 0.546 nan 8.290 nan 0.000 0.419 84 N N 0.362 119.016 118.700 -0.077 0.000 2.432 84 N HA 0.411 5.159 4.740 0.013 0.000 0.292 84 N C -0.093 175.450 175.510 0.055 0.000 1.193 84 N CA -0.324 52.713 53.050 -0.021 0.000 0.878 84 N CB 1.880 40.357 38.487 -0.017 0.000 1.252 84 N HN 0.662 nan 8.380 nan 0.000 0.520 85 S N -0.218 115.496 115.700 0.025 0.000 3.581 85 S HA -0.170 4.308 4.470 0.013 0.000 0.354 85 S C 0.159 174.798 174.600 0.066 0.000 1.059 85 S CA 0.144 58.365 58.200 0.036 0.000 1.060 85 S CB -1.478 61.742 63.200 0.034 0.000 0.908 85 S HN 0.370 nan 8.310 nan 0.000 0.475 86 L N 1.370 122.626 121.223 0.056 0.000 2.540 86 L HA 0.079 4.428 4.340 0.013 0.000 0.276 86 L C 0.855 177.759 176.870 0.056 0.000 1.212 86 L CA 0.654 55.538 54.840 0.074 0.000 0.893 86 L CB 0.256 42.322 42.059 0.013 0.000 1.138 86 L HN 0.262 nan 8.230 nan 0.000 0.491 87 E N 4.939 125.183 120.200 0.073 0.000 2.299 87 E HA 0.297 4.655 4.350 0.013 0.000 0.265 87 E C -1.777 174.857 176.600 0.058 0.000 0.911 87 E CA -1.931 54.499 56.400 0.051 0.000 0.789 87 E CB 1.514 31.240 29.700 0.043 0.000 1.246 87 E HN 0.270 nan 8.360 nan 0.000 0.427 88 P HA -0.114 nan 4.420 nan 0.000 0.225 88 P C 0.392 177.728 177.300 0.061 0.000 1.148 88 P CA 1.058 64.187 63.100 0.048 0.000 0.779 88 P CB 0.495 32.215 31.700 0.034 0.000 0.780 89 E N -0.062 120.174 120.200 0.059 0.000 2.338 89 E HA -0.106 4.252 4.350 0.013 0.000 0.197 89 E C 1.319 177.975 176.600 0.093 0.000 1.007 89 E CA 0.749 57.186 56.400 0.061 0.000 0.849 89 E CB -0.622 29.103 29.700 0.042 0.000 0.774 89 E HN 0.297 nan 8.360 nan 0.000 0.506 90 D N 0.159 120.637 120.400 0.131 0.000 2.349 90 D HA -0.015 4.633 4.640 0.013 0.000 0.224 90 D C -0.134 176.324 176.300 0.263 0.000 1.029 90 D CA 0.403 54.540 54.000 0.228 0.000 0.879 90 D CB 0.058 41.028 40.800 0.283 0.000 0.906 90 D HN 0.025 nan 8.370 nan 0.000 0.528 91 T N 1.452 116.107 114.554 0.169 0.000 2.817 91 T HA 0.448 4.806 4.350 0.013 0.000 0.295 91 T C 0.262 175.066 174.700 0.174 0.000 0.958 91 T CA 0.012 62.207 62.100 0.157 0.000 1.157 91 T CB 0.966 69.890 68.868 0.094 0.000 0.898 91 T HN 0.173 nan 8.240 nan 0.000 0.536 92 A N 3.673 126.633 122.820 0.232 0.000 2.415 92 A HA 0.568 4.896 4.320 0.013 0.000 0.294 92 A C -1.536 176.158 177.584 0.184 0.000 1.019 92 A CA -0.927 51.197 52.037 0.145 0.000 0.603 92 A CB 0.602 19.609 19.000 0.011 0.000 1.382 92 A HN 0.697 nan 8.150 nan 0.000 0.483 93 I N 1.216 121.815 120.570 0.048 0.000 2.315 93 I HA 0.360 4.538 4.170 0.013 0.000 0.291 93 I C -1.188 174.832 176.117 -0.161 0.000 1.006 93 I CA -0.259 61.014 61.300 -0.044 0.000 1.265 93 I CB 0.751 38.662 38.000 -0.149 0.000 1.387 93 I HN 0.534 nan 8.210 nan 0.000 0.475 94 Y N 6.129 126.341 120.300 -0.147 0.000 2.326 94 Y HA 0.414 4.971 4.550 0.013 0.000 0.337 94 Y C -0.508 175.424 175.900 0.053 0.000 1.023 94 Y CA -0.428 57.706 58.100 0.057 0.000 1.143 94 Y CB 0.794 39.321 38.460 0.111 0.000 1.183 94 Y HN 0.327 nan 8.280 nan 0.000 0.485 95 Y N 1.438 122.047 120.300 0.516 0.000 2.429 95 Y HA 0.473 5.030 4.550 0.012 0.000 0.342 95 Y C 0.044 176.132 175.900 0.314 0.000 1.004 95 Y CA -1.018 57.354 58.100 0.454 0.000 1.075 95 Y CB 1.434 40.234 38.460 0.566 0.000 1.214 95 Y HN 0.615 nan 8.280 nan 0.000 0.455 96 c N 2.820 121.532 118.600 0.187 0.000 2.370 96 c HA 0.944 5.522 4.570 0.013 0.000 0.354 96 c C -0.146 173.721 174.090 -0.372 0.000 1.218 96 c CA -0.163 55.933 56.329 -0.388 0.000 2.154 96 c CB -0.801 41.404 42.510 -0.509 0.000 2.391 96 c HN 0.908 nan 8.230 nan 0.000 0.540 97 A N 3.418 125.938 122.820 -0.500 0.000 2.574 97 A HA 0.895 5.223 4.320 0.013 0.000 0.297 97 A C -0.958 176.531 177.584 -0.159 0.000 1.062 97 A CA 0.046 51.740 52.037 -0.572 0.000 0.686 97 A CB 1.171 19.546 19.000 -1.043 0.000 1.285 97 A HN 1.915 nan 8.150 nan 0.000 0.403 98 A N 0.765 123.552 122.820 -0.054 0.000 2.413 98 A HA 0.770 5.098 4.320 0.013 0.000 0.307 98 A C -1.377 176.216 177.584 0.014 0.000 1.087 98 A CA -0.406 51.652 52.037 0.035 0.000 0.750 98 A CB 1.411 20.405 19.000 -0.010 0.000 1.296 98 A HN 0.745 nan 8.150 nan 0.000 0.423 99 D N 1.222 121.558 120.400 -0.107 0.000 2.441 99 D HA 0.376 5.024 4.640 0.013 0.000 0.231 99 D C 0.332 176.616 176.300 -0.026 0.000 1.073 99 D CA -0.130 53.762 54.000 -0.179 0.000 0.850 99 D CB 1.304 41.908 40.800 -0.328 0.000 1.062 99 D HN 0.222 nan 8.370 nan 0.000 0.524 100 S N 1.636 117.343 115.700 0.012 0.000 2.607 100 S HA 0.014 4.492 4.470 0.013 0.000 0.224 100 S C 0.738 175.319 174.600 -0.032 0.000 0.969 100 S CA 0.088 58.344 58.200 0.095 0.000 0.927 100 S CB 0.166 63.478 63.200 0.187 0.000 0.772 100 S HN 0.489 nan 8.310 nan 0.000 0.533 101 T N 3.593 118.015 114.554 -0.219 0.000 2.851 101 T HA 0.255 4.613 4.350 0.013 0.000 0.298 101 T C 0.087 174.473 174.700 -0.523 0.000 0.977 101 T CA -0.093 61.725 62.100 -0.470 0.000 1.126 101 T CB 0.496 68.835 68.868 -0.881 0.000 0.916 101 T HN 0.040 nan 8.240 nan 0.000 0.529 102 I N 4.420 124.793 120.570 -0.329 0.000 2.268 102 I HA 0.190 4.368 4.170 0.013 0.000 0.290 102 I C 0.003 175.971 176.117 -0.248 0.000 1.125 102 I CA -0.874 60.370 61.300 -0.092 0.000 1.236 102 I CB -1.027 36.993 38.000 0.034 0.000 1.469 102 I HN 0.626 nan 8.210 nan 0.000 0.512 103 Y N 3.160 123.233 120.300 -0.378 0.000 2.683 103 Y HA 0.049 4.607 4.550 0.013 0.000 0.340 103 Y C 1.614 177.484 175.900 -0.051 0.000 1.245 103 Y CA 0.393 58.298 58.100 -0.325 0.000 1.485 103 Y CB 0.569 38.678 38.460 -0.585 0.000 1.328 103 Y HN 0.635 nan 8.280 nan 0.000 0.603 104 A N 1.748 124.639 122.820 0.117 0.000 1.903 104 A HA 0.037 4.365 4.320 0.013 0.000 0.213 104 A C 1.015 178.695 177.584 0.159 0.000 1.185 104 A CA 0.975 53.080 52.037 0.113 0.000 0.628 104 A CB -0.610 18.429 19.000 0.065 0.000 0.830 104 A HN 0.630 nan 8.150 nan 0.000 0.446 105 S N -2.276 113.527 115.700 0.172 0.000 2.681 105 S HA 0.540 5.018 4.470 0.013 0.000 0.299 105 S C -0.471 174.288 174.600 0.265 0.000 1.113 105 S CA -0.699 57.616 58.200 0.192 0.000 1.013 105 S CB 0.574 63.858 63.200 0.141 0.000 1.076 105 S HN 0.313 nan 8.310 nan 0.000 0.534 106 Y N 1.978 122.370 120.300 0.154 0.000 2.721 106 Y HA 0.248 4.807 4.550 0.013 0.000 0.329 106 Y C -0.622 175.377 175.900 0.165 0.000 1.211 106 Y CA -0.053 58.163 58.100 0.193 0.000 1.512 106 Y CB -0.100 38.436 38.460 0.128 0.000 1.249 106 Y HN 0.701 nan 8.280 nan 0.000 0.549 107 Y N 5.999 126.012 120.300 -0.478 0.000 2.350 107 Y HA 0.380 4.938 4.550 0.013 0.000 0.338 107 Y C -0.785 174.758 175.900 -0.595 0.000 0.961 107 Y CA -1.286 56.440 58.100 -0.624 0.000 1.100 107 Y CB 0.896 38.603 38.460 -1.255 0.000 1.179 107 Y HN 0.554 nan 8.280 nan 0.000 0.454 108 E N 5.327 124.969 120.200 -0.930 0.000 2.152 108 E HA 0.113 4.471 4.350 0.013 0.000 0.285 108 E C 0.391 176.206 176.600 -1.308 0.000 1.043 108 E CA 0.006 55.907 56.400 -0.832 0.000 0.839 108 E CB 1.108 30.474 29.700 -0.555 0.000 1.069 108 E HN 0.921 nan 8.360 nan 0.000 0.399 109 c N 2.377 120.408 118.600 -0.948 0.000 2.410 109 c HA -0.098 4.480 4.570 0.013 0.000 0.281 109 c C 2.185 175.928 174.090 -0.577 0.000 1.318 109 c CA 1.105 57.047 56.329 -0.645 0.000 1.776 109 c CB -0.948 41.545 42.510 -0.028 0.000 1.942 109 c HN 0.885 nan 8.230 nan 0.000 0.508 110 G N -1.779 106.237 108.800 -1.307 0.000 2.776 110 G HA2 -0.133 3.836 3.960 0.013 0.000 0.209 110 G HA3 -0.133 3.836 3.960 0.013 0.000 0.209 110 G C 1.160 175.861 174.900 -0.332 0.000 1.145 110 G CA 0.428 45.096 45.100 -0.719 0.000 0.791 110 G HN 0.796 nan 8.290 nan 0.000 0.530 111 H N -0.091 118.688 119.070 -0.485 0.000 2.317 111 H HA -0.004 4.560 4.556 0.013 0.000 0.304 111 H C 2.752 178.115 175.328 0.058 0.000 1.067 111 H CA 0.755 56.676 56.048 -0.211 0.000 1.352 111 H CB 0.052 29.669 29.762 -0.242 0.000 1.398 111 H HN 0.300 nan 8.280 nan 0.000 0.510 112 G N 0.779 109.756 108.800 0.295 0.000 2.422 112 G HA2 -0.229 3.739 3.960 0.013 0.000 0.218 112 G HA3 -0.229 3.739 3.960 0.013 0.000 0.218 112 G C 1.698 176.883 174.900 0.475 0.000 1.140 112 G CA 0.671 46.044 45.100 0.455 0.000 0.775 112 G HN 0.365 nan 8.290 nan 0.000 0.545 113 L N 1.809 123.255 121.223 0.372 0.000 2.017 113 L HA -0.076 4.272 4.340 0.013 0.000 0.208 113 L C 3.060 180.016 176.870 0.143 0.000 1.073 113 L CA 2.579 57.494 54.840 0.126 0.000 0.745 113 L CB -0.400 41.579 42.059 -0.133 0.000 0.894 113 L HN 0.301 nan 8.230 nan 0.000 0.432 114 S N -2.487 113.279 115.700 0.109 0.000 2.481 114 S HA -0.065 4.413 4.470 0.013 0.000 0.231 114 S C 1.222 175.904 174.600 0.136 0.000 0.996 114 S CA 0.650 58.912 58.200 0.103 0.000 0.942 114 S CB -1.088 62.156 63.200 0.073 0.000 0.768 114 S HN 0.624 nan 8.310 nan 0.000 0.520 115 T N -2.454 112.203 114.554 0.171 0.000 3.327 115 T HA 0.652 5.010 4.350 0.013 0.000 0.244 115 T C 1.051 175.860 174.700 0.181 0.000 1.074 115 T CA -0.047 62.140 62.100 0.145 0.000 1.156 115 T CB -0.064 68.858 68.868 0.090 0.000 1.087 115 T HN 0.943 nan 8.240 nan 0.000 0.575 116 G N 0.433 109.357 108.800 0.207 0.000 2.157 116 G HA2 0.100 4.068 3.960 0.013 0.000 0.248 116 G HA3 0.100 4.068 3.960 0.013 0.000 0.248 116 G C 0.972 176.013 174.900 0.235 0.000 0.979 116 G CA 0.094 45.312 45.100 0.197 0.000 0.650 116 G HN 1.994 nan 8.290 nan 0.000 0.529 117 G N -1.475 107.549 108.800 0.374 0.000 2.149 117 G HA2 -0.124 3.844 3.960 0.013 0.000 0.235 117 G HA3 -0.124 3.844 3.960 0.013 0.000 0.235 117 G C 0.229 175.406 174.900 0.462 0.000 1.018 117 G CA 0.584 45.925 45.100 0.401 0.000 0.728 117 G HN 1.933 nan 8.290 nan 0.000 0.508 118 Y N 0.561 121.035 120.300 0.291 0.000 2.544 118 Y HA 0.370 4.929 4.550 0.014 0.000 0.330 118 Y C 1.616 177.630 175.900 0.190 0.000 1.136 118 Y CA 1.459 59.664 58.100 0.175 0.000 1.417 118 Y CB 0.774 39.271 38.460 0.061 0.000 1.229 118 Y HN 1.225 nan 8.280 nan 0.000 0.532 119 G N 3.753 112.457 108.800 -0.159 0.000 2.284 119 G HA2 -0.330 3.638 3.960 0.013 0.000 0.230 119 G HA3 -0.330 3.638 3.960 0.013 0.000 0.230 119 G C -0.199 174.620 174.900 -0.134 0.000 1.021 119 G CA 0.010 45.033 45.100 -0.128 0.000 0.619 119 G HN 0.622 nan 8.290 nan 0.000 0.510 120 Y N 3.424 123.775 120.300 0.086 0.000 2.594 120 Y HA 0.295 4.852 4.550 0.012 0.000 0.344 120 Y C 1.748 177.711 175.900 0.106 0.000 1.185 120 Y CA 0.178 58.310 58.100 0.053 0.000 1.565 120 Y CB 0.355 38.824 38.460 0.015 0.000 1.415 120 Y HN 0.405 nan 8.280 nan 0.000 0.488 121 D N -0.927 119.549 120.400 0.127 0.000 2.213 121 D HA -0.038 4.611 4.640 0.013 0.000 0.205 121 D C 0.003 176.459 176.300 0.259 0.000 0.961 121 D CA 0.314 54.410 54.000 0.160 0.000 0.853 121 D CB 0.165 40.984 40.800 0.032 0.000 0.967 121 D HN 0.268 nan 8.370 nan 0.000 0.496 122 S N 0.331 116.127 115.700 0.159 0.000 2.429 122 S HA 0.372 4.850 4.470 0.013 0.000 0.302 122 S C -1.051 173.584 174.600 0.059 0.000 1.115 122 S CA -0.832 57.469 58.200 0.168 0.000 1.095 122 S CB 0.726 64.012 63.200 0.143 0.000 0.987 122 S HN 0.191 nan 8.310 nan 0.000 0.474 123 W N 1.242 122.559 121.300 0.028 0.000 2.719 123 W HA 0.712 5.379 4.660 0.012 0.000 0.352 123 W C 0.596 177.152 176.519 0.062 0.000 1.085 123 W CA -0.520 56.843 57.345 0.030 0.000 1.187 123 W CB 1.301 30.738 29.460 -0.039 0.000 1.417 123 W HN 0.790 nan 8.180 nan 0.000 0.557 124 G N 0.401 109.387 108.800 0.309 0.000 2.820 124 G HA2 0.502 4.470 3.960 0.013 0.000 0.291 124 G HA3 0.502 4.470 3.960 0.013 0.000 0.291 124 G C -0.881 174.225 174.900 0.343 0.000 1.323 124 G CA -0.742 44.508 45.100 0.250 0.000 1.055 124 G HN 0.229 nan 8.290 nan 0.000 0.520 125 Q N -0.368 119.582 119.800 0.250 0.000 2.364 125 Q HA 0.351 4.699 4.340 0.013 0.000 0.267 125 Q C 0.644 176.794 176.000 0.250 0.000 0.999 125 Q CA -0.222 55.727 55.803 0.243 0.000 0.886 125 Q CB 0.624 29.455 28.738 0.155 0.000 1.243 125 Q HN 0.604 nan 8.270 nan 0.000 0.415 126 G N 0.925 109.836 108.800 0.186 0.000 2.503 126 G HA2 0.445 4.413 3.960 0.013 0.000 0.257 126 G HA3 0.445 4.413 3.960 0.013 0.000 0.257 126 G C -0.598 174.275 174.900 -0.045 0.000 1.214 126 G CA -0.413 44.582 45.100 -0.175 0.000 0.839 126 G HN 0.587 nan 8.290 nan 0.000 0.559 127 T N -0.924 113.611 114.554 -0.031 0.000 2.847 127 T HA 0.483 4.841 4.350 0.013 0.000 0.291 127 T C -0.374 174.353 174.700 0.044 0.000 0.998 127 T CA -0.789 61.332 62.100 0.036 0.000 0.967 127 T CB 1.863 70.778 68.868 0.079 0.000 0.954 127 T HN 0.553 nan 8.240 nan 0.000 0.441 128 Q N 2.301 122.120 119.800 0.030 0.000 2.314 128 Q HA 0.540 4.888 4.340 0.013 0.000 0.258 128 Q C -1.210 174.810 176.000 0.033 0.000 0.954 128 Q CA -0.300 55.536 55.803 0.054 0.000 0.890 128 Q CB 0.810 29.572 28.738 0.039 0.000 1.210 128 Q HN 0.677 nan 8.270 nan 0.000 0.410 129 V N 4.035 123.988 119.914 0.064 0.000 2.588 129 V HA 0.532 4.660 4.120 0.013 0.000 0.304 129 V C -0.801 175.318 176.094 0.043 0.000 1.042 129 V CA -0.620 61.667 62.300 -0.021 0.000 0.877 129 V CB 2.334 34.055 31.823 -0.171 0.000 0.996 129 V HN 0.926 nan 8.190 nan 0.000 0.425 130 T N 4.115 118.675 114.554 0.011 0.000 2.840 130 T HA 0.469 4.827 4.350 0.013 0.000 0.287 130 T C -0.579 174.128 174.700 0.012 0.000 0.991 130 T CA -0.372 61.744 62.100 0.028 0.000 0.964 130 T CB 1.594 70.475 68.868 0.022 0.000 0.954 130 T HN 0.297 nan 8.240 nan 0.000 0.438 131 V N 3.942 123.872 119.914 0.026 0.000 2.333 131 V HA 0.317 4.445 4.120 0.013 0.000 0.274 131 V C 0.610 176.714 176.094 0.017 0.000 1.028 131 V CA -0.604 61.706 62.300 0.017 0.000 0.851 131 V CB 1.003 32.843 31.823 0.030 0.000 1.000 131 V HN 0.998 nan 8.190 nan 0.000 0.456 132 S N 3.612 119.317 115.700 0.007 0.000 2.589 132 S HA 0.648 5.126 4.470 0.013 0.000 0.265 132 S C 0.275 174.879 174.600 0.008 0.000 1.342 132 S CA -0.241 57.964 58.200 0.007 0.000 1.005 132 S CB 0.919 64.119 63.200 0.001 0.000 0.909 132 S HN 0.977 nan 8.310 nan 0.000 0.555 133 S N 0.000 115.705 115.700 0.008 0.000 2.498 133 S HA 0.000 4.478 4.470 0.013 0.000 0.327 133 S CA 0.000 58.204 58.200 0.007 0.000 1.107 133 S CB 0.000 63.203 63.200 0.005 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517