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 1kt0_1_A DATA FIRST_RESID 33 DATA SEQUENCE VLKIVXXXXX XXXTPMIGDK VYVHYKGKLX XXXXFDSXXX XXXPFVFSLG DATA SEQUENCE KGQVIKAWDI GVATMKRGEI CHLLCKPEYA YGSAGSLPKI PSNATLFFEI DATA SEQUENCE ELLDFKGEDL FEDGGIIRRT KRKGEGYSNP NEGATVEIHL EGRCGGRMFD DATA SEQUENCE CRDVAFTVGE GEDHDIPIGI DKALEKMQRE EQCILYLGPR YGFGEAGKPK DATA SEQUENCE FGIEPNAELI YEVTLKSFEK AKESWEMDTK EKLEQAAIVK EKGTVYFKGG DATA SEQUENCE KYMQAVIQYG KIVSWLEMEY GLSEKESKAS ESFLLAAFLN LAMCYLKLRE DATA SEQUENCE YTKAVECCDK ALGLDSANEK GLYRRGEAQL LMNEFESAKG DFEKVLEVNX DATA SEQUENCE XXXAARLQIS MCQKKAKEHN ERDRRIYANM 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.035 176.094 -0.099 0.000 1.182 33 V CA 0.000 62.169 62.300 -0.219 0.000 1.235 33 V CB 0.000 31.689 31.823 -0.223 0.000 1.184 34 L N 5.123 126.333 121.223 -0.021 0.000 2.289 34 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 34 L C 0.355 177.248 176.870 0.037 0.000 1.049 34 L CA -0.457 54.389 54.840 0.011 0.000 0.804 34 L CB 1.530 43.614 42.059 0.041 0.000 1.195 34 L HN 0.661 nan 8.230 nan 0.000 0.428 35 K N 3.586 124.002 120.400 0.026 0.000 2.238 35 K HA 0.795 5.115 4.320 -0.000 0.000 0.239 35 K C -1.097 175.534 176.600 0.052 0.000 0.987 35 K CA -0.921 55.384 56.287 0.030 0.000 0.857 35 K CB 2.798 35.295 32.500 -0.006 0.000 1.154 35 K HN 0.283 nan 8.250 nan 0.000 0.439 36 I N 1.592 122.195 120.570 0.056 0.000 2.715 36 I HA 0.097 4.267 4.170 -0.000 0.000 0.288 36 I C -0.400 175.720 176.117 0.005 0.000 1.371 36 I CA -0.709 60.631 61.300 0.066 0.000 1.056 36 I CB 2.004 40.099 38.000 0.158 0.000 1.339 36 I HN 0.488 nan 8.210 nan 0.000 0.425 47 P HA 0.291 nan 4.420 nan 0.000 0.266 47 P C -0.539 176.574 177.300 -0.310 0.000 1.193 47 P CA 0.086 62.610 63.100 -0.960 0.000 0.770 47 P CB 0.436 31.551 31.700 -0.975 0.000 0.836 48 M N 1.614 121.134 119.600 -0.134 0.000 2.724 48 M HA 0.384 4.864 4.480 -0.000 0.000 0.310 48 M C 0.223 176.495 176.300 -0.046 0.000 1.217 48 M CA -1.128 54.142 55.300 -0.050 0.000 0.894 48 M CB 1.333 33.947 32.600 0.023 0.000 1.719 48 M HN 0.151 nan 8.290 nan 0.000 0.479 49 I N 1.859 122.413 120.570 -0.026 0.000 2.821 49 I HA -0.089 4.081 4.170 -0.000 0.000 0.294 49 I C 1.219 177.324 176.117 -0.019 0.000 1.210 49 I CA 1.467 62.755 61.300 -0.020 0.000 1.430 49 I CB -0.006 37.990 38.000 -0.007 0.000 1.356 49 I HN 1.077 nan 8.210 nan 0.000 0.563 50 G N 3.868 112.650 108.800 -0.030 0.000 2.176 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 50 G C 0.030 174.902 174.900 -0.046 0.000 0.979 50 G CA -0.190 44.889 45.100 -0.035 0.000 0.641 50 G HN 0.604 nan 8.290 nan 0.000 0.530 51 D N 0.395 120.766 120.400 -0.048 0.000 2.357 51 D HA 0.432 5.072 4.640 -0.000 0.000 0.242 51 D C 0.583 176.827 176.300 -0.092 0.000 1.153 51 D CA 0.111 54.098 54.000 -0.022 0.000 0.918 51 D CB 0.708 41.533 40.800 0.042 0.000 1.181 51 D HN 0.278 nan 8.370 nan 0.000 0.435 52 K N 0.892 121.265 120.400 -0.044 0.000 2.248 52 K HA 0.382 4.702 4.320 -0.000 0.000 0.281 52 K C -1.127 175.415 176.600 -0.096 0.000 1.054 52 K CA -0.508 55.699 56.287 -0.134 0.000 0.903 52 K CB 0.715 33.197 32.500 -0.031 0.000 1.077 52 K HN 0.108 nan 8.250 nan 0.000 0.474 53 V N 5.073 124.730 119.914 -0.429 0.000 2.667 53 V HA 0.382 4.502 4.120 -0.000 0.000 0.308 53 V C -1.268 174.554 176.094 -0.453 0.000 1.048 53 V CA -0.710 61.383 62.300 -0.344 0.000 0.928 53 V CB 1.369 32.794 31.823 -0.664 0.000 1.004 53 V HN 0.606 nan 8.190 nan 0.000 0.444 54 Y N 3.560 123.766 120.300 -0.157 0.000 2.338 54 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 54 Y C 0.009 175.882 175.900 -0.046 0.000 0.968 54 Y CA -0.835 57.210 58.100 -0.092 0.000 1.123 54 Y CB 2.032 40.447 38.460 -0.074 0.000 1.165 54 Y HN 0.508 nan 8.280 nan 0.000 0.452 55 V N -0.233 119.769 119.914 0.148 0.000 3.206 55 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 55 V C -1.705 174.552 176.094 0.272 0.000 1.257 55 V CA -0.767 61.636 62.300 0.172 0.000 1.057 55 V CB 2.759 34.702 31.823 0.200 0.000 1.075 55 V HN 0.861 nan 8.190 nan 0.000 0.443 56 H N 0.958 120.213 119.070 0.309 0.000 2.600 56 H HA 0.815 5.371 4.556 -0.000 0.000 0.357 56 H C -1.439 174.083 175.328 0.323 0.000 1.106 56 H CA -0.118 56.101 56.048 0.286 0.000 1.193 56 H CB 2.171 32.024 29.762 0.152 0.000 1.594 56 H HN 0.925 nan 8.280 nan 0.000 0.526 57 Y N -0.418 120.074 120.300 0.320 0.000 2.670 57 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 57 Y C -1.998 174.030 175.900 0.213 0.000 1.185 57 Y CA -1.238 57.015 58.100 0.254 0.000 1.053 57 Y CB 1.544 40.221 38.460 0.362 0.000 1.298 57 Y HN 0.328 nan 8.280 nan 0.000 0.459 58 K N 0.982 121.510 120.400 0.213 0.000 2.513 58 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 58 K C -1.298 175.427 176.600 0.209 0.000 0.939 58 K CA -1.022 55.300 56.287 0.059 0.000 0.793 58 K CB 2.489 35.007 32.500 0.029 0.000 1.241 58 K HN 1.063 nan 8.250 nan 0.000 0.431 59 G N 2.926 111.684 108.800 -0.071 0.000 2.730 59 G HA2 0.400 4.359 3.960 -0.000 0.000 0.291 59 G HA3 0.400 4.359 3.960 -0.000 0.000 0.291 59 G C -0.892 173.283 174.900 -1.209 0.000 1.456 59 G CA -0.455 44.324 45.100 -0.535 0.000 0.996 59 G HN 0.338 nan 8.290 nan 0.000 0.528 60 K N 1.746 121.830 120.400 -0.526 0.000 2.238 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.239 60 K C -0.115 176.535 176.600 0.083 0.000 0.987 60 K CA -0.772 55.367 56.287 -0.247 0.000 0.857 60 K CB 2.368 34.832 32.500 -0.061 0.000 1.154 60 K HN 0.300 nan 8.250 nan 0.000 0.439 68 D N 1.370 121.736 120.400 -0.058 0.000 2.947 68 D HA 0.567 5.207 4.640 -0.000 0.000 0.224 68 D C -0.629 175.591 176.300 -0.133 0.000 1.230 68 D CA 0.054 54.104 54.000 0.083 0.000 0.871 68 D CB 2.455 43.499 40.800 0.407 0.000 1.671 68 D HN 0.255 nan 8.370 nan 0.000 0.507 77 F N 3.614 123.732 119.950 0.281 0.000 2.444 77 F HA 0.458 4.985 4.527 -0.000 0.000 0.360 77 F C -0.545 175.385 175.800 0.218 0.000 1.106 77 F CA -0.959 57.225 58.000 0.308 0.000 1.170 77 F CB 0.897 40.203 39.000 0.510 0.000 1.113 77 F HN 0.191 nan 8.300 nan 0.000 0.521 78 V N 9.831 129.642 119.914 -0.171 0.000 2.409 78 V HA 0.698 4.817 4.120 -0.000 0.000 0.291 78 V C -1.272 174.553 176.094 -0.449 0.000 1.020 78 V CA -0.432 61.555 62.300 -0.521 0.000 0.848 78 V CB 0.761 32.145 31.823 -0.732 0.000 0.990 78 V HN 0.709 nan 8.190 nan 0.000 0.430 79 F N 3.208 122.776 119.950 -0.637 0.000 2.726 79 F HA 0.848 5.375 4.527 -0.000 0.000 0.324 79 F C -0.365 175.269 175.800 -0.278 0.000 1.140 79 F CA -1.029 56.711 58.000 -0.433 0.000 0.964 79 F CB 1.365 40.060 39.000 -0.507 0.000 1.399 79 F HN 0.265 nan 8.300 nan 0.000 0.491 80 S N 1.579 117.224 115.700 -0.092 0.000 2.462 80 S HA 0.551 5.020 4.470 -0.000 0.000 0.294 80 S C -0.879 173.723 174.600 0.003 0.000 1.144 80 S CA -0.507 57.609 58.200 -0.141 0.000 1.088 80 S CB 1.321 64.489 63.200 -0.053 0.000 1.009 80 S HN 0.638 nan 8.310 nan 0.000 0.484 81 L N 3.361 124.513 121.223 -0.119 0.000 2.349 81 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 81 L C 1.188 178.073 176.870 0.023 0.000 1.115 81 L CA 1.373 56.218 54.840 0.008 0.000 0.820 81 L CB 0.349 42.348 42.059 -0.100 0.000 1.135 81 L HN 0.929 nan 8.230 nan 0.000 0.445 82 G N 2.137 110.973 108.800 0.059 0.000 2.234 82 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 82 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 82 G C 0.187 175.103 174.900 0.026 0.000 0.997 82 G CA -0.069 45.048 45.100 0.029 0.000 0.623 82 G HN 0.486 nan 8.290 nan 0.000 0.514 83 K N 0.811 121.233 120.400 0.038 0.000 2.110 83 K HA 0.584 4.904 4.320 -0.000 0.000 0.263 83 K C 1.260 177.871 176.600 0.018 0.000 0.975 83 K CA -0.278 56.023 56.287 0.022 0.000 0.895 83 K CB 1.111 33.625 32.500 0.022 0.000 1.060 83 K HN 0.375 nan 8.250 nan 0.000 0.448 84 G N 1.381 110.175 108.800 -0.009 0.000 3.079 84 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.205 84 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.205 84 G C 0.884 175.747 174.900 -0.061 0.000 1.203 84 G CA 0.221 45.297 45.100 -0.040 0.000 0.929 84 G HN 0.605 nan 8.290 nan 0.000 0.498 85 Q N -1.000 118.782 119.800 -0.029 0.000 2.226 85 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 85 Q C 1.332 177.224 176.000 -0.179 0.000 0.975 85 Q CA 1.020 56.795 55.803 -0.047 0.000 0.866 85 Q CB -0.025 28.742 28.738 0.049 0.000 0.915 85 Q HN 0.579 nan 8.270 nan 0.000 0.440 86 V N -2.843 116.918 119.914 -0.256 0.000 3.156 86 V HA 0.454 4.574 4.120 -0.000 0.000 0.311 86 V C 0.088 175.961 176.094 -0.367 0.000 1.208 86 V CA -1.544 60.476 62.300 -0.466 0.000 1.063 86 V CB 1.065 32.421 31.823 -0.778 0.000 1.098 86 V HN 0.199 nan 8.190 nan 0.000 0.452 87 I N -0.965 119.307 120.570 -0.497 0.000 2.938 87 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 87 I C 1.369 177.402 176.117 -0.140 0.000 1.182 87 I CA -0.281 60.793 61.300 -0.377 0.000 1.388 87 I CB 0.300 38.028 38.000 -0.455 0.000 1.390 87 I HN 0.737 nan 8.210 nan 0.000 0.600 88 K N 3.630 123.987 120.400 -0.071 0.000 2.074 88 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 88 K C 2.136 178.847 176.600 0.185 0.000 1.048 88 K CA 1.887 58.206 56.287 0.053 0.000 0.926 88 K CB -0.494 32.017 32.500 0.019 0.000 0.713 88 K HN 0.845 nan 8.250 nan 0.000 0.444 89 A N 1.100 124.061 122.820 0.234 0.000 1.892 89 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 89 A C 1.820 179.529 177.584 0.208 0.000 1.188 89 A CA 1.624 53.807 52.037 0.242 0.000 0.631 89 A CB -0.931 18.241 19.000 0.286 0.000 0.822 89 A HN 0.408 nan 8.150 nan 0.000 0.447 90 W N 0.381 121.604 121.300 -0.127 0.000 2.353 90 W HA -0.103 4.557 4.660 -0.000 0.000 0.319 90 W C 2.046 178.535 176.519 -0.050 0.000 1.207 90 W CA 1.351 58.603 57.345 -0.154 0.000 1.291 90 W CB -0.839 28.451 29.460 -0.284 0.000 1.159 90 W HN 0.359 nan 8.180 nan 0.000 0.478 91 D N -0.235 120.297 120.400 0.220 0.000 2.158 91 D HA -0.185 4.454 4.640 -0.000 0.000 0.197 91 D C 2.144 178.495 176.300 0.085 0.000 0.995 91 D CA 1.664 55.752 54.000 0.147 0.000 0.846 91 D CB -0.440 40.420 40.800 0.100 0.000 0.941 91 D HN 0.188 nan 8.370 nan 0.000 0.456 92 I N 0.330 120.954 120.570 0.090 0.000 2.333 92 I HA -0.069 4.100 4.170 -0.000 0.000 0.246 92 I C 2.485 178.608 176.117 0.010 0.000 1.106 92 I CA 0.911 62.246 61.300 0.058 0.000 1.411 92 I CB -0.347 37.708 38.000 0.091 0.000 1.082 92 I HN -0.025 nan 8.210 nan 0.000 0.420 93 G N 0.899 109.698 108.800 -0.001 0.000 2.556 93 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.215 93 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.215 93 G C 1.645 176.482 174.900 -0.104 0.000 1.258 93 G CA 0.917 45.976 45.100 -0.067 0.000 0.811 93 G HN 0.163 nan 8.290 nan 0.000 0.557 94 V N 2.175 122.008 119.914 -0.134 0.000 2.357 94 V HA -0.310 3.810 4.120 -0.000 0.000 0.257 94 V C 3.282 179.279 176.094 -0.163 0.000 1.082 94 V CA 2.202 64.408 62.300 -0.158 0.000 1.078 94 V CB -1.177 30.596 31.823 -0.084 0.000 0.663 94 V HN 0.517 nan 8.190 nan 0.000 0.455 95 A N 0.187 122.939 122.820 -0.112 0.000 2.186 95 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 95 A C 2.167 179.679 177.584 -0.121 0.000 1.159 95 A CA 2.065 54.028 52.037 -0.123 0.000 0.680 95 A CB -0.650 18.312 19.000 -0.063 0.000 0.787 95 A HN 0.738 nan 8.150 nan 0.000 0.467 96 T N -3.915 110.574 114.554 -0.109 0.000 3.085 96 T HA 0.534 4.884 4.350 -0.000 0.000 0.264 96 T C 0.370 175.015 174.700 -0.091 0.000 1.019 96 T CA -0.363 61.686 62.100 -0.085 0.000 0.910 96 T CB -0.318 68.513 68.868 -0.061 0.000 1.059 96 T HN 0.264 nan 8.240 nan 0.000 0.542 97 M N 1.619 121.143 119.600 -0.127 0.000 2.409 97 M HA 0.493 4.973 4.480 -0.000 0.000 0.329 97 M C -0.132 176.120 176.300 -0.080 0.000 1.180 97 M CA -0.677 54.561 55.300 -0.104 0.000 1.053 97 M CB 1.731 34.258 32.600 -0.122 0.000 1.586 97 M HN -0.074 nan 8.290 nan 0.000 0.461 98 K N 1.112 121.502 120.400 -0.016 0.000 2.098 98 K HA 0.421 4.741 4.320 -0.000 0.000 0.258 98 K C -0.290 176.371 176.600 0.101 0.000 0.973 98 K CA -0.866 55.454 56.287 0.055 0.000 0.898 98 K CB 1.476 34.000 32.500 0.040 0.000 1.057 98 K HN 0.566 nan 8.250 nan 0.000 0.447 99 R N 0.321 120.951 120.500 0.217 0.000 2.638 99 R HA -0.076 4.264 4.340 -0.000 0.000 0.268 99 R C 0.687 177.033 176.300 0.076 0.000 1.006 99 R CA 1.658 57.877 56.100 0.199 0.000 1.088 99 R CB -0.107 30.274 30.300 0.136 0.000 0.950 99 R HN 0.923 nan 8.270 nan 0.000 0.419 100 G N 2.293 111.127 108.800 0.058 0.000 2.184 100 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 100 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 100 G C 0.075 174.985 174.900 0.016 0.000 0.975 100 G CA 0.689 45.805 45.100 0.027 0.000 0.642 100 G HN 0.781 nan 8.290 nan 0.000 0.536 101 E N 0.058 120.264 120.200 0.010 0.000 2.371 101 E HA 0.631 4.981 4.350 -0.000 0.000 0.257 101 E C -0.038 176.543 176.600 -0.031 0.000 1.134 101 E CA -0.702 55.690 56.400 -0.014 0.000 0.919 101 E CB 0.580 30.267 29.700 -0.022 0.000 1.025 101 E HN 0.393 nan 8.360 nan 0.000 0.438 102 I N 2.009 122.545 120.570 -0.057 0.000 2.619 102 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 102 I C -0.318 175.705 176.117 -0.156 0.000 1.100 102 I CA -0.930 60.316 61.300 -0.091 0.000 1.043 102 I CB 1.667 39.619 38.000 -0.079 0.000 1.239 102 I HN 0.823 nan 8.210 nan 0.000 0.420 103 C N 3.347 122.529 119.300 -0.197 0.000 3.307 103 C HA 0.729 5.189 4.460 -0.000 0.000 0.350 103 C C -0.962 173.848 174.990 -0.301 0.000 1.549 103 C CA -0.517 58.362 59.018 -0.232 0.000 1.396 103 C CB 2.243 29.902 27.740 -0.134 0.000 1.970 103 C HN 0.750 nan 8.230 nan 0.000 0.441 104 H N -0.138 118.891 119.070 -0.069 0.000 2.768 104 H HA 0.825 5.381 4.556 -0.000 0.000 0.371 104 H C -1.263 173.992 175.328 -0.121 0.000 1.151 104 H CA -0.702 55.252 56.048 -0.156 0.000 1.165 104 H CB 1.677 31.456 29.762 0.029 0.000 1.722 104 H HN 0.715 nan 8.280 nan 0.000 0.543 105 L N 2.863 124.051 121.223 -0.059 0.000 2.470 105 L HA 0.241 4.581 4.340 -0.000 0.000 0.268 105 L C -0.936 176.004 176.870 0.116 0.000 0.964 105 L CA -0.808 54.062 54.840 0.050 0.000 0.839 105 L CB 2.583 44.689 42.059 0.079 0.000 1.276 105 L HN 0.183 nan 8.230 nan 0.000 0.403 106 L N 3.843 125.168 121.223 0.169 0.000 2.262 106 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 106 L C -0.648 176.325 176.870 0.172 0.000 1.035 106 L CA 0.011 54.980 54.840 0.214 0.000 0.820 106 L CB 0.652 42.822 42.059 0.186 0.000 1.204 106 L HN 0.653 nan 8.230 nan 0.000 0.424 107 C N 4.199 123.640 119.300 0.236 0.000 2.329 107 C HA 0.537 4.996 4.460 -0.000 0.000 0.329 107 C C 0.402 175.524 174.990 0.220 0.000 1.275 107 C CA -1.239 57.922 59.018 0.239 0.000 1.726 107 C CB 0.761 28.741 27.740 0.400 0.000 2.291 107 C HN 0.734 nan 8.230 nan 0.000 0.514 108 K N 2.451 122.970 120.400 0.197 0.000 2.126 108 K HA 0.224 4.544 4.320 -0.000 0.000 0.257 108 K C -1.718 175.026 176.600 0.240 0.000 1.007 108 K CA -1.067 55.342 56.287 0.202 0.000 0.928 108 K CB 0.646 33.264 32.500 0.196 0.000 1.013 108 K HN 0.277 nan 8.250 nan 0.000 0.473 109 P HA -0.192 nan 4.420 nan 0.000 0.216 109 P C 0.231 177.598 177.300 0.112 0.000 1.150 109 P CA 1.361 64.544 63.100 0.139 0.000 0.843 109 P CB 0.245 32.003 31.700 0.097 0.000 0.787 110 E N -2.060 118.218 120.200 0.130 0.000 2.267 110 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 110 E C 0.792 177.294 176.600 -0.164 0.000 0.998 110 E CA 1.216 57.625 56.400 0.015 0.000 0.830 110 E CB -0.867 28.885 29.700 0.086 0.000 0.751 110 E HN 0.499 nan 8.360 nan 0.000 0.491 111 Y N -1.564 118.756 120.300 0.032 0.000 2.612 111 Y HA 0.563 5.113 4.550 -0.000 0.000 0.250 111 Y C 0.717 176.618 175.900 0.002 0.000 1.175 111 Y CA -0.043 58.069 58.100 0.021 0.000 1.205 111 Y CB 0.447 38.940 38.460 0.055 0.000 1.201 111 Y HN 0.051 nan 8.280 nan 0.000 0.532 112 A N -1.458 121.415 122.820 0.089 0.000 3.395 112 A HA 0.398 4.718 4.320 -0.000 0.000 0.182 112 A C -0.533 176.937 177.584 -0.189 0.000 0.937 112 A CA -0.283 51.750 52.037 -0.007 0.000 1.147 112 A CB -0.208 18.939 19.000 0.245 0.000 1.734 112 A HN 0.079 nan 8.150 nan 0.000 0.684 113 Y N 1.711 122.013 120.300 0.002 0.000 2.537 113 Y HA 0.394 4.943 4.550 -0.000 0.000 0.303 113 Y C 1.803 177.684 175.900 -0.031 0.000 1.176 113 Y CA 0.109 58.187 58.100 -0.037 0.000 1.273 113 Y CB -0.760 37.658 38.460 -0.068 0.000 1.110 113 Y HN 0.956 nan 8.280 nan 0.000 0.518 114 G N 1.110 109.958 108.800 0.081 0.000 2.596 114 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.334 114 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.334 114 G C 1.492 176.423 174.900 0.052 0.000 1.351 114 G CA 1.088 46.217 45.100 0.048 0.000 0.965 114 G HN 0.594 nan 8.290 nan 0.000 0.533 115 S N -0.428 115.289 115.700 0.028 0.000 2.527 115 S HA 0.417 4.887 4.470 -0.000 0.000 0.222 115 S C 2.348 176.957 174.600 0.014 0.000 0.985 115 S CA 1.201 59.413 58.200 0.020 0.000 0.921 115 S CB 0.052 63.258 63.200 0.011 0.000 0.772 115 S HN 1.869 nan 8.310 nan 0.000 0.529 116 A N 1.334 124.167 122.820 0.022 0.000 2.030 116 A HA 0.562 4.882 4.320 -0.000 0.000 0.215 116 A C 1.645 179.233 177.584 0.007 0.000 1.164 116 A CA 0.670 52.714 52.037 0.013 0.000 0.697 116 A CB -1.329 17.682 19.000 0.018 0.000 0.827 116 A HN 1.472 nan 8.150 nan 0.000 0.457 117 G N -1.056 107.765 108.800 0.035 0.000 2.641 117 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.254 117 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.254 117 G C 0.030 174.877 174.900 -0.089 0.000 1.315 117 G CA 0.049 45.140 45.100 -0.015 0.000 0.907 117 G HN 1.009 nan 8.290 nan 0.000 0.572 118 S N 0.180 115.720 115.700 -0.267 0.000 2.279 118 S HA 0.484 4.954 4.470 -0.000 0.000 0.176 118 S C 0.403 174.858 174.600 -0.241 0.000 1.554 118 S CA -0.526 57.494 58.200 -0.300 0.000 1.242 118 S CB 0.020 62.861 63.200 -0.598 0.000 1.163 118 S HN 0.635 nan 8.310 nan 0.000 0.449 119 L N 2.901 124.037 121.223 -0.146 0.000 2.456 119 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 119 L C -0.973 175.837 176.870 -0.099 0.000 1.189 119 L CA -1.211 53.561 54.840 -0.113 0.000 0.846 119 L CB 0.011 42.025 42.059 -0.075 0.000 1.111 119 L HN 0.349 nan 8.230 nan 0.000 0.475 120 P HA -0.058 nan 4.420 nan 0.000 0.215 120 P C 1.160 178.396 177.300 -0.107 0.000 1.157 120 P CA 0.868 63.921 63.100 -0.078 0.000 0.859 120 P CB 0.204 31.873 31.700 -0.052 0.000 0.786 121 K N -0.002 120.322 120.400 -0.127 0.000 1.998 121 K HA -0.163 4.157 4.320 -0.000 0.000 0.228 121 K C 0.726 177.162 176.600 -0.272 0.000 1.053 121 K CA 1.194 57.381 56.287 -0.167 0.000 0.988 121 K CB -0.988 31.398 32.500 -0.190 0.000 0.735 121 K HN 0.193 nan 8.250 nan 0.000 0.448 122 I N 2.929 123.250 120.570 -0.414 0.000 2.301 122 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 122 I C -2.302 173.661 176.117 -0.257 0.000 1.046 122 I CA -2.484 58.541 61.300 -0.457 0.000 1.282 122 I CB 0.975 38.560 38.000 -0.692 0.000 1.409 122 I HN -0.050 nan 8.210 nan 0.000 0.484 123 P HA -0.031 nan 4.420 nan 0.000 0.271 123 P C 0.926 178.186 177.300 -0.065 0.000 1.238 123 P CA 0.046 63.091 63.100 -0.092 0.000 0.794 123 P CB 0.647 32.312 31.700 -0.058 0.000 0.959 124 S N 0.619 116.297 115.700 -0.037 0.000 2.370 124 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 124 S C 1.402 176.006 174.600 0.007 0.000 1.033 124 S CA 2.093 60.285 58.200 -0.014 0.000 1.011 124 S CB -0.806 62.388 63.200 -0.011 0.000 0.852 124 S HN 0.462 nan 8.310 nan 0.000 0.457 125 N N 0.467 119.173 118.700 0.010 0.000 2.234 125 N HA 0.438 5.177 4.740 -0.000 0.000 0.227 125 N C -0.286 175.247 175.510 0.039 0.000 1.151 125 N CA 0.403 53.470 53.050 0.027 0.000 0.865 125 N CB 0.518 39.019 38.487 0.023 0.000 1.066 125 N HN 0.451 nan 8.380 nan 0.000 0.515 126 A N 0.078 122.915 122.820 0.029 0.000 2.598 126 A HA 0.106 4.426 4.320 -0.000 0.000 0.239 126 A C 0.140 177.775 177.584 0.085 0.000 1.032 126 A CA 0.627 52.687 52.037 0.038 0.000 0.760 126 A CB -0.178 18.817 19.000 -0.009 0.000 0.946 126 A HN 0.280 nan 8.150 nan 0.000 0.512 127 T N 4.430 119.039 114.554 0.091 0.000 2.772 127 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 127 T C -0.039 174.743 174.700 0.138 0.000 0.994 127 T CA -0.107 62.066 62.100 0.123 0.000 0.951 127 T CB 0.218 69.146 68.868 0.100 0.000 0.933 127 T HN 0.465 nan 8.240 nan 0.000 0.447 128 L N 3.217 124.548 121.223 0.179 0.000 2.360 128 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 128 L C -0.464 176.463 176.870 0.094 0.000 1.057 128 L CA -1.082 53.835 54.840 0.129 0.000 0.803 128 L CB 1.120 43.261 42.059 0.137 0.000 1.207 128 L HN 0.550 nan 8.230 nan 0.000 0.445 129 F N 1.844 121.660 119.950 -0.225 0.000 2.480 129 F HA 0.658 5.185 4.527 -0.000 0.000 0.329 129 F C -1.251 174.338 175.800 -0.352 0.000 1.091 129 F CA -0.676 57.228 58.000 -0.159 0.000 0.972 129 F CB 1.230 40.163 39.000 -0.111 0.000 1.150 129 F HN 0.104 nan 8.300 nan 0.000 0.467 130 F N 3.719 123.253 119.950 -0.693 0.000 2.569 130 F HA 0.335 4.862 4.527 -0.000 0.000 0.312 130 F C -0.538 174.932 175.800 -0.550 0.000 1.109 130 F CA -0.835 56.925 58.000 -0.401 0.000 0.919 130 F CB 1.981 40.985 39.000 0.007 0.000 1.211 130 F HN 0.430 nan 8.300 nan 0.000 0.446 131 E N 4.633 124.848 120.200 0.025 0.000 2.129 131 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 131 E C -1.432 175.243 176.600 0.124 0.000 0.900 131 E CA -0.308 56.174 56.400 0.138 0.000 0.755 131 E CB 1.107 30.968 29.700 0.267 0.000 1.117 131 E HN 0.600 nan 8.360 nan 0.000 0.410 132 I N 3.481 124.043 120.570 -0.014 0.000 2.465 132 I HA 0.273 4.442 4.170 -0.000 0.000 0.291 132 I C -0.210 175.877 176.117 -0.050 0.000 1.014 132 I CA -0.658 60.597 61.300 -0.074 0.000 1.093 132 I CB 2.036 39.812 38.000 -0.373 0.000 1.267 132 I HN 0.468 nan 8.210 nan 0.000 0.431 133 E N 6.198 126.421 120.200 0.038 0.000 2.141 133 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 133 E C -1.388 175.237 176.600 0.041 0.000 0.883 133 E CA -0.977 55.453 56.400 0.050 0.000 0.744 133 E CB 1.603 31.380 29.700 0.127 0.000 1.150 133 E HN 0.387 nan 8.360 nan 0.000 0.420 134 L N 6.838 128.063 121.223 0.003 0.000 2.363 134 L HA 0.142 4.482 4.340 -0.000 0.000 0.286 134 L C 0.397 177.305 176.870 0.062 0.000 1.106 134 L CA 0.464 55.318 54.840 0.023 0.000 0.859 134 L CB 0.121 42.178 42.059 -0.004 0.000 1.223 134 L HN 0.805 nan 8.230 nan 0.000 0.446 135 L N 2.576 123.835 121.223 0.061 0.000 2.072 135 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 135 L C 0.422 177.304 176.870 0.021 0.000 1.079 135 L CA 0.854 55.709 54.840 0.026 0.000 0.752 135 L CB -0.165 41.881 42.059 -0.023 0.000 0.906 135 L HN 0.720 nan 8.230 nan 0.000 0.436 136 D N -1.976 118.481 120.400 0.095 0.000 2.808 136 D HA 0.339 4.979 4.640 -0.000 0.000 0.294 136 D C -1.650 174.802 176.300 0.252 0.000 1.278 136 D CA -0.565 53.446 54.000 0.019 0.000 0.756 136 D CB 1.085 41.744 40.800 -0.237 0.000 1.271 136 D HN -0.084 nan 8.370 nan 0.000 0.425 137 F N -1.201 118.724 119.950 -0.042 0.000 2.708 137 F HA 0.656 5.183 4.527 -0.000 0.000 0.309 137 F C -1.541 174.238 175.800 -0.035 0.000 1.120 137 F CA -0.989 57.020 58.000 0.016 0.000 0.978 137 F CB 0.827 39.804 39.000 -0.037 0.000 1.283 137 F HN 0.457 nan 8.300 nan 0.000 0.439 138 K N 1.371 121.847 120.400 0.126 0.000 2.509 138 K HA 0.827 5.147 4.320 -0.000 0.000 0.266 138 K C -0.352 176.270 176.600 0.036 0.000 0.987 138 K CA -0.987 55.291 56.287 -0.014 0.000 0.868 138 K CB 2.163 34.622 32.500 -0.068 0.000 1.421 138 K HN 1.053 nan 8.250 nan 0.000 0.444 139 G N 0.116 108.895 108.800 -0.035 0.000 2.667 139 G HA2 0.069 4.028 3.960 -0.000 0.000 0.250 139 G HA3 0.069 4.028 3.960 -0.000 0.000 0.250 139 G C -0.832 174.050 174.900 -0.030 0.000 1.212 139 G CA -0.402 44.687 45.100 -0.019 0.000 0.874 139 G HN 0.720 nan 8.290 nan 0.000 0.561 140 E N 0.282 120.465 120.200 -0.028 0.000 2.223 140 E HA 0.051 4.401 4.350 -0.000 0.000 0.282 140 E C -0.842 175.715 176.600 -0.073 0.000 1.046 140 E CA -0.583 55.786 56.400 -0.053 0.000 0.857 140 E CB 0.738 30.402 29.700 -0.060 0.000 1.055 140 E HN 0.288 nan 8.360 nan 0.000 0.409 141 D N 5.911 126.264 120.400 -0.078 0.000 2.435 141 D HA 0.031 4.671 4.640 -0.000 0.000 0.230 141 D C 1.267 177.466 176.300 -0.168 0.000 1.215 141 D CA -0.044 53.905 54.000 -0.086 0.000 0.947 141 D CB 0.397 41.170 40.800 -0.045 0.000 1.048 141 D HN 0.647 nan 8.370 nan 0.000 0.512 142 L N 2.356 123.414 121.223 -0.275 0.000 2.197 142 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 142 L C 0.908 177.194 176.870 -0.972 0.000 1.095 142 L CA 1.118 55.586 54.840 -0.620 0.000 0.764 142 L CB -0.306 41.282 42.059 -0.785 0.000 0.897 142 L HN 0.388 nan 8.230 nan 0.000 0.436 143 F N -1.330 118.578 119.950 -0.069 0.000 2.749 143 F HA 0.208 4.735 4.527 -0.000 0.000 0.380 143 F C 0.445 176.243 175.800 -0.004 0.000 1.365 143 F CA -0.716 57.263 58.000 -0.034 0.000 1.186 143 F CB -0.021 38.957 39.000 -0.036 0.000 1.080 143 F HN -0.078 nan 8.300 nan 0.000 0.513 144 E N 1.865 122.095 120.200 0.051 0.000 2.113 144 E HA -0.282 4.068 4.350 -0.000 0.000 0.203 144 E C 0.039 176.690 176.600 0.086 0.000 1.346 144 E CA 1.080 57.510 56.400 0.051 0.000 0.708 144 E CB -0.804 28.923 29.700 0.045 0.000 1.085 144 E HN 0.720 nan 8.360 nan 0.000 0.338 145 D N -2.355 118.110 120.400 0.108 0.000 2.480 145 D HA 0.130 4.770 4.640 -0.000 0.000 0.276 145 D C 1.056 177.420 176.300 0.108 0.000 1.294 145 D CA 0.354 54.425 54.000 0.118 0.000 0.829 145 D CB -0.118 40.785 40.800 0.172 0.000 1.242 145 D HN 0.205 nan 8.370 nan 0.000 0.513 146 G N 0.074 108.920 108.800 0.076 0.000 2.189 146 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 146 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 146 G C 1.257 176.214 174.900 0.094 0.000 0.975 146 G CA 0.646 45.779 45.100 0.056 0.000 0.644 146 G HN 0.784 nan 8.290 nan 0.000 0.537 147 G N -0.232 108.663 108.800 0.158 0.000 2.403 147 G HA2 0.305 4.265 3.960 -0.000 0.000 0.216 147 G HA3 0.305 4.265 3.960 -0.000 0.000 0.216 147 G C 0.719 175.630 174.900 0.017 0.000 1.154 147 G CA 0.997 46.245 45.100 0.248 0.000 0.784 147 G HN 0.746 nan 8.290 nan 0.000 0.538 148 I N 1.904 122.414 120.570 -0.098 0.000 2.493 148 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 148 I C -1.171 174.934 176.117 -0.021 0.000 1.045 148 I CA -0.794 60.453 61.300 -0.087 0.000 1.106 148 I CB 2.052 39.950 38.000 -0.169 0.000 1.216 148 I HN -0.145 nan 8.210 nan 0.000 0.459 149 I N 5.794 126.399 120.570 0.059 0.000 2.315 149 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 149 I C 0.296 176.505 176.117 0.153 0.000 1.006 149 I CA -0.237 61.091 61.300 0.046 0.000 1.265 149 I CB 1.175 39.141 38.000 -0.058 0.000 1.387 149 I HN 0.647 nan 8.210 nan 0.000 0.475 150 R N 6.845 127.383 120.500 0.062 0.000 2.668 150 R HA 0.692 5.032 4.340 -0.000 0.000 0.279 150 R C -0.913 175.441 176.300 0.090 0.000 0.976 150 R CA -0.707 55.440 56.100 0.078 0.000 0.978 150 R CB 1.510 31.806 30.300 -0.007 0.000 1.133 150 R HN 0.605 nan 8.270 nan 0.000 0.484 151 R N 2.159 122.727 120.500 0.113 0.000 2.518 151 R HA 0.207 4.547 4.340 -0.000 0.000 0.296 151 R C -1.191 175.145 176.300 0.061 0.000 1.080 151 R CA -0.675 55.486 56.100 0.101 0.000 0.922 151 R CB 2.321 32.731 30.300 0.182 0.000 1.184 151 R HN 0.619 nan 8.270 nan 0.000 0.445 152 T N 2.978 117.550 114.554 0.031 0.000 2.834 152 T HA 0.086 4.436 4.350 -0.000 0.000 0.298 152 T C 1.115 175.826 174.700 0.018 0.000 0.966 152 T CA 0.069 62.179 62.100 0.017 0.000 1.141 152 T CB 1.227 70.097 68.868 0.003 0.000 0.905 152 T HN 0.380 nan 8.240 nan 0.000 0.535 153 K N 1.913 122.324 120.400 0.018 0.000 2.202 153 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 153 K C 1.025 177.633 176.600 0.012 0.000 1.051 153 K CA 0.391 56.688 56.287 0.016 0.000 0.977 153 K CB 0.461 32.972 32.500 0.018 0.000 0.792 153 K HN 0.335 nan 8.250 nan 0.000 0.469 154 R N 1.428 121.935 120.500 0.012 0.000 2.512 154 R HA 0.158 4.498 4.340 -0.000 0.000 0.291 154 R C -1.303 175.004 176.300 0.011 0.000 1.097 154 R CA -0.401 55.706 56.100 0.012 0.000 0.940 154 R CB 1.167 31.475 30.300 0.013 0.000 1.198 154 R HN -0.112 nan 8.270 nan 0.000 0.429 155 K N 1.283 121.688 120.400 0.010 0.000 2.494 155 K HA 0.096 4.416 4.320 -0.000 0.000 0.273 155 K C 0.532 177.140 176.600 0.014 0.000 0.970 155 K CA 0.663 56.956 56.287 0.009 0.000 0.963 155 K CB 0.599 33.104 32.500 0.009 0.000 0.913 155 K HN 0.719 nan 8.250 nan 0.000 0.502 156 G N 1.017 109.827 108.800 0.016 0.000 2.938 156 G HA2 0.397 4.357 3.960 -0.000 0.000 0.258 156 G HA3 0.397 4.357 3.960 -0.000 0.000 0.258 156 G C -1.090 173.828 174.900 0.029 0.000 1.356 156 G CA -0.475 44.640 45.100 0.025 0.000 1.052 156 G HN 0.574 nan 8.290 nan 0.000 0.550 157 E N -1.602 118.621 120.200 0.039 0.000 2.343 157 E HA 0.595 4.945 4.350 -0.000 0.000 0.270 157 E C -0.455 176.176 176.600 0.052 0.000 0.895 157 E CA -0.595 55.834 56.400 0.049 0.000 0.767 157 E CB 2.527 32.259 29.700 0.053 0.000 1.248 157 E HN 1.144 nan 8.360 nan 0.000 0.440 158 G N 0.793 109.643 108.800 0.083 0.000 2.435 158 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.603 158 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.603 158 G C -0.498 174.409 174.900 0.011 0.000 1.496 158 G CA -0.682 44.438 45.100 0.034 0.000 0.896 158 G HN 0.549 nan 8.290 nan 0.000 0.657 159 Y N 0.215 120.551 120.300 0.061 0.000 2.457 159 Y HA 0.420 4.970 4.550 -0.000 0.000 0.292 159 Y C 1.490 177.439 175.900 0.082 0.000 1.125 159 Y CA 0.078 58.213 58.100 0.058 0.000 1.254 159 Y CB -0.580 37.908 38.460 0.047 0.000 1.012 159 Y HN 1.023 nan 8.280 nan 0.000 0.555 160 S N 0.141 115.538 115.700 -0.504 0.000 2.745 160 S HA 0.633 5.103 4.470 -0.000 0.000 0.306 160 S C -0.837 173.724 174.600 -0.064 0.000 1.137 160 S CA -1.112 56.971 58.200 -0.195 0.000 0.900 160 S CB 2.291 65.400 63.200 -0.152 0.000 1.176 160 S HN 0.291 nan 8.310 nan 0.000 0.520 161 N N 0.137 118.776 118.700 -0.101 0.000 2.284 161 N HA 0.497 5.237 4.740 -0.000 0.000 0.289 161 N C -3.331 171.861 175.510 -0.530 0.000 1.179 161 N CA -1.521 51.320 53.050 -0.347 0.000 0.774 161 N CB 1.654 40.007 38.487 -0.225 0.000 1.548 161 N HN 0.313 nan 8.380 nan 0.000 0.473 162 P HA 0.056 nan 4.420 nan 0.000 0.266 162 P C -0.586 176.539 177.300 -0.291 0.000 1.195 162 P CA 0.103 62.787 63.100 -0.693 0.000 0.768 162 P CB 0.432 31.704 31.700 -0.712 0.000 0.838 163 N N 0.395 119.002 118.700 -0.156 0.000 2.592 163 N HA 0.220 4.960 4.740 -0.000 0.000 0.292 163 N C -0.452 175.015 175.510 -0.072 0.000 1.260 163 N CA -1.060 51.939 53.050 -0.084 0.000 0.910 163 N CB 0.291 38.754 38.487 -0.040 0.000 1.257 163 N HN 0.334 nan 8.380 nan 0.000 0.569 164 E N -1.211 118.962 120.200 -0.045 0.000 2.413 164 E HA 0.267 4.617 4.350 -0.000 0.000 0.263 164 E C 0.620 177.209 176.600 -0.018 0.000 1.015 164 E CA 0.828 57.206 56.400 -0.036 0.000 0.916 164 E CB -0.206 29.472 29.700 -0.036 0.000 0.947 164 E HN 0.832 nan 8.360 nan 0.000 0.440 165 G N 2.439 111.234 108.800 -0.007 0.000 2.225 165 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 165 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 165 G C 0.306 175.208 174.900 0.004 0.000 0.988 165 G CA 0.151 45.266 45.100 0.026 0.000 0.625 165 G HN 0.902 nan 8.290 nan 0.000 0.527 166 A N 0.720 123.520 122.820 -0.035 0.000 2.407 166 A HA 0.653 4.973 4.320 -0.000 0.000 0.248 166 A C 0.905 178.439 177.584 -0.083 0.000 1.082 166 A CA 1.230 53.245 52.037 -0.036 0.000 0.785 166 A CB 0.199 19.166 19.000 -0.055 0.000 1.020 166 A HN 1.730 nan 8.150 nan 0.000 0.489 167 T N -0.356 114.173 114.554 -0.043 0.000 2.799 167 T HA 0.585 4.935 4.350 -0.000 0.000 0.286 167 T C -0.036 174.610 174.700 -0.090 0.000 0.973 167 T CA -0.049 61.999 62.100 -0.087 0.000 1.035 167 T CB 0.629 69.481 68.868 -0.027 0.000 0.932 167 T HN 1.683 nan 8.240 nan 0.000 0.469 168 V N -0.126 119.645 119.914 -0.238 0.000 3.102 168 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 168 V C -1.081 174.936 176.094 -0.129 0.000 1.135 168 V CA -1.273 60.931 62.300 -0.161 0.000 1.022 168 V CB 2.055 33.695 31.823 -0.304 0.000 1.056 168 V HN 0.983 nan 8.190 nan 0.000 0.436 169 E N 3.244 123.435 120.200 -0.015 0.000 2.216 169 E HA 0.685 5.035 4.350 -0.000 0.000 0.260 169 E C -0.820 175.821 176.600 0.068 0.000 0.880 169 E CA -0.465 55.955 56.400 0.033 0.000 0.765 169 E CB 2.338 32.058 29.700 0.034 0.000 1.174 169 E HN 0.873 nan 8.360 nan 0.000 0.417 170 I N -1.107 119.528 120.570 0.108 0.000 3.108 170 I HA 0.597 4.767 4.170 -0.000 0.000 0.312 170 I C -0.900 175.306 176.117 0.149 0.000 1.095 170 I CA -1.149 60.225 61.300 0.124 0.000 1.000 170 I CB 2.134 40.214 38.000 0.133 0.000 1.229 170 I HN 0.423 nan 8.210 nan 0.000 0.454 171 H N 2.793 121.898 119.070 0.058 0.000 2.459 171 H HA 0.736 5.292 4.556 -0.000 0.000 0.332 171 H C -1.833 173.526 175.328 0.051 0.000 1.094 171 H CA -0.602 55.472 56.048 0.044 0.000 1.224 171 H CB 1.730 31.507 29.762 0.024 0.000 1.449 171 H HN 0.662 nan 8.280 nan 0.000 0.484 172 L N 4.498 125.381 121.223 -0.568 0.000 2.376 172 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 172 L C -1.159 175.462 176.870 -0.415 0.000 0.987 172 L CA -0.192 54.458 54.840 -0.318 0.000 0.828 172 L CB 1.667 43.679 42.059 -0.080 0.000 1.249 172 L HN 0.786 nan 8.230 nan 0.000 0.409 173 E N 3.649 123.683 120.200 -0.277 0.000 2.185 173 E HA 0.693 5.043 4.350 -0.000 0.000 0.261 173 E C -0.705 175.651 176.600 -0.406 0.000 0.879 173 E CA -0.708 55.505 56.400 -0.311 0.000 0.756 173 E CB 1.933 31.507 29.700 -0.209 0.000 1.152 173 E HN 0.787 nan 8.360 nan 0.000 0.416 174 G N 2.899 111.221 108.800 -0.796 0.000 2.643 174 G HA2 0.578 4.538 3.960 -0.000 0.000 0.305 174 G HA3 0.578 4.538 3.960 -0.000 0.000 0.305 174 G C -0.712 173.194 174.900 -1.657 0.000 1.387 174 G CA -0.735 43.487 45.100 -1.463 0.000 0.982 174 G HN 0.464 nan 8.290 nan 0.000 0.501 175 R N -0.438 119.517 120.500 -0.908 0.000 2.888 175 R HA 0.818 5.158 4.340 -0.000 0.000 0.266 175 R C -1.556 174.853 176.300 0.182 0.000 1.020 175 R CA -0.888 54.980 56.100 -0.387 0.000 0.963 175 R CB 1.748 31.896 30.300 -0.253 0.000 1.197 175 R HN 0.536 nan 8.270 nan 0.000 0.481 176 C N 1.202 120.678 119.300 0.293 0.000 2.442 176 C HA 0.655 5.115 4.460 -0.000 0.000 0.335 176 C C 0.958 176.010 174.990 0.102 0.000 1.134 176 C CA 0.881 60.020 59.018 0.202 0.000 1.344 176 C CB -0.007 27.823 27.740 0.150 0.000 1.956 176 C HN 1.196 nan 8.230 nan 0.000 0.438 177 G N 4.077 112.919 108.800 0.070 0.000 2.221 177 G HA2 0.178 4.138 3.960 -0.000 0.000 0.265 177 G HA3 0.178 4.138 3.960 -0.000 0.000 0.265 177 G C 1.319 176.238 174.900 0.033 0.000 1.041 177 G CA 1.280 46.408 45.100 0.047 0.000 0.807 177 G HN 2.720 nan 8.290 nan 0.000 0.502 178 G N -0.993 107.820 108.800 0.022 0.000 2.299 178 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 178 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 178 G C 0.591 175.484 174.900 -0.012 0.000 1.027 178 G CA 1.067 46.167 45.100 -0.001 0.000 0.619 178 G HN 1.383 nan 8.290 nan 0.000 0.513 179 R N 0.465 120.975 120.500 0.016 0.000 2.389 179 R HA 0.582 4.922 4.340 -0.000 0.000 0.295 179 R C 0.210 176.507 176.300 -0.004 0.000 1.075 179 R CA -0.505 55.607 56.100 0.021 0.000 1.005 179 R CB 0.239 30.576 30.300 0.061 0.000 0.987 179 R HN 0.206 nan 8.270 nan 0.000 0.452 180 M N 6.015 125.566 119.600 -0.081 0.000 2.146 180 M HA 0.171 4.651 4.480 -0.000 0.000 0.357 180 M C -0.652 175.531 176.300 -0.194 0.000 1.261 180 M CA -0.168 54.989 55.300 -0.237 0.000 1.106 180 M CB 0.683 33.158 32.600 -0.208 0.000 1.612 180 M HN 0.652 nan 8.290 nan 0.000 0.470 181 F N 0.210 120.009 119.950 -0.253 0.000 2.798 181 F HA 0.594 5.121 4.527 -0.000 0.000 0.328 181 F C -0.585 174.921 175.800 -0.490 0.000 1.098 181 F CA -0.891 56.913 58.000 -0.327 0.000 1.172 181 F CB 0.282 39.059 39.000 -0.371 0.000 1.072 181 F HN 0.411 nan 8.300 nan 0.000 0.555 182 D N 0.643 120.572 120.400 -0.784 0.000 2.931 182 D HA 0.304 4.944 4.640 -0.000 0.000 0.215 182 D C -1.761 174.301 176.300 -0.397 0.000 1.297 182 D CA -0.239 53.441 54.000 -0.534 0.000 0.892 182 D CB 1.931 42.384 40.800 -0.579 0.000 1.642 182 D HN 0.197 nan 8.370 nan 0.000 0.560 183 C N 6.545 125.716 119.300 -0.216 0.000 3.296 183 C HA 0.734 5.194 4.460 -0.000 0.000 0.317 183 C C -1.004 173.955 174.990 -0.052 0.000 1.040 183 C CA -0.338 58.586 59.018 -0.157 0.000 1.352 183 C CB -0.890 26.799 27.740 -0.084 0.000 1.797 183 C HN 0.736 nan 8.230 nan 0.000 0.552 184 R N 2.042 122.480 120.500 -0.103 0.000 2.752 184 R HA 0.759 5.099 4.340 -0.000 0.000 0.271 184 R C -1.887 174.447 176.300 0.056 0.000 1.026 184 R CA -0.632 55.486 56.100 0.030 0.000 0.901 184 R CB 0.864 31.188 30.300 0.039 0.000 1.243 184 R HN 0.279 nan 8.270 nan 0.000 0.463 185 D N 0.428 120.921 120.400 0.155 0.000 2.175 185 D HA 0.579 5.219 4.640 -0.000 0.000 0.248 185 D C -0.911 175.452 176.300 0.104 0.000 1.047 185 D CA -0.319 53.783 54.000 0.169 0.000 0.883 185 D CB 2.098 42.992 40.800 0.156 0.000 1.180 185 D HN 0.348 nan 8.370 nan 0.000 0.438 186 V N 0.529 120.505 119.914 0.103 0.000 2.932 186 V HA 0.751 4.871 4.120 -0.000 0.000 0.307 186 V C -0.612 175.549 176.094 0.111 0.000 1.147 186 V CA -1.090 61.261 62.300 0.085 0.000 0.951 186 V CB 1.920 33.782 31.823 0.065 0.000 1.031 186 V HN 0.654 nan 8.190 nan 0.000 0.426 187 A N 4.239 127.083 122.820 0.040 0.000 2.318 187 A HA 1.060 5.380 4.320 -0.000 0.000 0.324 187 A C -0.931 176.654 177.584 0.000 0.000 1.170 187 A CA -0.445 51.614 52.037 0.036 0.000 0.810 187 A CB 1.068 20.081 19.000 0.023 0.000 1.198 187 A HN 1.612 nan 8.150 nan 0.000 0.484 188 F N -0.672 119.168 119.950 -0.183 0.000 2.877 188 F HA 0.715 5.242 4.527 -0.000 0.000 0.319 188 F C -0.699 175.084 175.800 -0.029 0.000 1.174 188 F CA -0.790 57.102 58.000 -0.179 0.000 0.903 188 F CB 1.037 39.860 39.000 -0.295 0.000 1.357 188 F HN 0.303 nan 8.300 nan 0.000 0.472 189 T N 2.241 116.891 114.554 0.160 0.000 2.749 189 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 189 T C -0.508 174.213 174.700 0.035 0.000 0.970 189 T CA -0.493 61.622 62.100 0.025 0.000 0.980 189 T CB 1.293 70.243 68.868 0.137 0.000 0.924 189 T HN 0.593 nan 8.240 nan 0.000 0.456 190 V N 3.880 123.698 119.914 -0.161 0.000 2.493 190 V HA 0.371 4.491 4.120 -0.000 0.000 0.292 190 V C 1.540 177.656 176.094 0.036 0.000 1.016 190 V CA 1.582 63.835 62.300 -0.079 0.000 1.097 190 V CB 0.107 31.842 31.823 -0.146 0.000 0.947 190 V HN 1.272 nan 8.190 nan 0.000 0.479 191 G N 4.468 113.325 108.800 0.095 0.000 2.238 191 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.217 191 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.217 191 G C 0.307 175.239 174.900 0.054 0.000 0.996 191 G CA 0.218 45.341 45.100 0.039 0.000 0.632 191 G HN 0.693 nan 8.290 nan 0.000 0.503 192 E N 0.243 120.544 120.200 0.169 0.000 2.693 192 E HA 0.365 4.714 4.350 -0.000 0.000 0.214 192 E C 1.965 178.719 176.600 0.257 0.000 0.990 192 E CA 0.184 56.706 56.400 0.203 0.000 1.047 192 E CB 0.528 30.389 29.700 0.268 0.000 1.039 192 E HN 0.386 nan 8.360 nan 0.000 0.475 193 G N 1.609 110.552 108.800 0.240 0.000 2.516 193 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.221 193 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.221 193 G C 1.436 176.323 174.900 -0.022 0.000 1.107 193 G CA 0.904 45.964 45.100 -0.066 0.000 0.747 193 G HN 0.194 nan 8.290 nan 0.000 0.567 194 E N 1.261 121.487 120.200 0.043 0.000 2.171 194 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 194 E C 1.756 178.413 176.600 0.094 0.000 0.997 194 E CA 1.436 57.877 56.400 0.067 0.000 0.810 194 E CB -0.238 29.477 29.700 0.026 0.000 0.738 194 E HN 0.362 nan 8.360 nan 0.000 0.467 195 D N -0.727 119.749 120.400 0.127 0.000 2.263 195 D HA -0.142 4.497 4.640 -0.000 0.000 0.208 195 D C 0.779 176.969 176.300 -0.184 0.000 0.971 195 D CA 1.020 55.028 54.000 0.013 0.000 0.867 195 D CB -0.098 40.731 40.800 0.048 0.000 0.929 195 D HN 0.447 nan 8.370 nan 0.000 0.492 196 H N 0.096 119.163 119.070 -0.005 0.000 2.512 196 H HA 0.087 4.643 4.556 -0.000 0.000 0.276 196 H C -0.376 174.965 175.328 0.022 0.000 1.126 196 H CA -0.163 55.872 56.048 -0.021 0.000 1.060 196 H CB 0.671 30.375 29.762 -0.096 0.000 1.646 196 H HN -0.056 nan 8.280 nan 0.000 0.571 197 D N 1.047 121.531 120.400 0.140 0.000 2.775 197 D HA -0.153 4.487 4.640 -0.000 0.000 0.235 197 D C -0.161 176.395 176.300 0.427 0.000 1.120 197 D CA 0.626 54.783 54.000 0.263 0.000 0.708 197 D CB -1.524 39.440 40.800 0.272 0.000 1.084 197 D HN 0.478 nan 8.370 nan 0.000 0.434 198 I N 0.726 121.422 120.570 0.210 0.000 2.465 198 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 198 I C -2.044 174.033 176.117 -0.066 0.000 1.014 198 I CA -1.931 59.392 61.300 0.038 0.000 1.093 198 I CB 2.535 40.331 38.000 -0.340 0.000 1.267 198 I HN -0.275 nan 8.210 nan 0.000 0.431 199 P HA 0.115 nan 4.420 nan 0.000 0.275 199 P C 0.777 177.906 177.300 -0.285 0.000 1.228 199 P CA -0.306 62.464 63.100 -0.549 0.000 0.786 199 P CB 1.602 32.708 31.700 -0.990 0.000 0.927 200 I N 2.816 123.272 120.570 -0.190 0.000 2.381 200 I HA -0.193 3.976 4.170 -0.000 0.000 0.255 200 I C 2.195 178.296 176.117 -0.025 0.000 1.140 200 I CA 2.066 63.315 61.300 -0.084 0.000 1.404 200 I CB -1.111 36.846 38.000 -0.071 0.000 1.075 200 I HN 0.559 nan 8.210 nan 0.000 0.433 201 G N 0.678 109.464 108.800 -0.024 0.000 2.442 201 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 201 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 201 G C 1.536 176.386 174.900 -0.084 0.000 1.141 201 G CA 0.974 46.067 45.100 -0.011 0.000 0.763 201 G HN 0.395 nan 8.290 nan 0.000 0.554 202 I N 1.824 122.294 120.570 -0.166 0.000 2.315 202 I HA -0.068 4.101 4.170 -0.000 0.000 0.248 202 I C 2.120 178.239 176.117 0.005 0.000 1.117 202 I CA 1.056 62.275 61.300 -0.135 0.000 1.404 202 I CB -1.084 36.777 38.000 -0.231 0.000 1.071 202 I HN 0.109 nan 8.210 nan 0.000 0.419 203 D N 0.899 121.327 120.400 0.047 0.000 2.117 203 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 203 D C 2.177 178.493 176.300 0.027 0.000 0.982 203 D CA 1.086 55.139 54.000 0.088 0.000 0.828 203 D CB -0.143 40.718 40.800 0.101 0.000 0.967 203 D HN 0.064 nan 8.370 nan 0.000 0.464 204 K N 0.669 121.085 120.400 0.025 0.000 2.026 204 K HA 0.029 4.349 4.320 -0.000 0.000 0.208 204 K C 1.916 178.606 176.600 0.149 0.000 1.048 204 K CA 1.271 57.595 56.287 0.062 0.000 0.929 204 K CB -0.600 31.888 32.500 -0.020 0.000 0.713 204 K HN 0.089 nan 8.250 nan 0.000 0.439 205 A N 0.469 123.339 122.820 0.083 0.000 1.902 205 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 205 A C 2.167 179.734 177.584 -0.028 0.000 1.181 205 A CA 1.476 53.529 52.037 0.026 0.000 0.623 205 A CB -0.748 18.238 19.000 -0.022 0.000 0.818 205 A HN 0.281 nan 8.150 nan 0.000 0.443 206 L N -0.522 120.675 121.223 -0.044 0.000 2.129 206 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 206 L C 2.350 179.125 176.870 -0.157 0.000 1.087 206 L CA 1.588 56.362 54.840 -0.109 0.000 0.757 206 L CB -0.500 41.487 42.059 -0.119 0.000 0.896 206 L HN 0.490 nan 8.230 nan 0.000 0.434 207 E N -0.226 119.917 120.200 -0.094 0.000 2.472 207 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 207 E C 1.031 177.570 176.600 -0.102 0.000 1.046 207 E CA 0.595 56.933 56.400 -0.104 0.000 0.871 207 E CB 0.166 29.852 29.700 -0.022 0.000 0.806 207 E HN 0.412 nan 8.360 nan 0.000 0.533 208 K N -0.123 120.218 120.400 -0.098 0.000 2.564 208 K HA 0.263 4.583 4.320 -0.000 0.000 0.205 208 K C -0.080 176.453 176.600 -0.113 0.000 1.053 208 K CA -0.092 56.130 56.287 -0.108 0.000 1.072 208 K CB 0.729 33.149 32.500 -0.133 0.000 0.822 208 K HN -0.001 nan 8.250 nan 0.000 0.497 209 M N 0.369 119.888 119.600 -0.136 0.000 2.724 209 M HA 0.329 4.809 4.480 -0.000 0.000 0.310 209 M C -0.444 175.780 176.300 -0.126 0.000 1.217 209 M CA -0.708 54.525 55.300 -0.112 0.000 0.894 209 M CB 2.152 34.692 32.600 -0.099 0.000 1.719 209 M HN -0.079 nan 8.290 nan 0.000 0.479 210 Q N 0.187 119.957 119.800 -0.049 0.000 2.378 210 Q HA 0.515 4.855 4.340 -0.000 0.000 0.276 210 Q C -0.966 175.100 176.000 0.109 0.000 1.083 210 Q CA -1.024 54.791 55.803 0.021 0.000 0.856 210 Q CB 2.146 30.894 28.738 0.018 0.000 1.383 210 Q HN 0.488 nan 8.270 nan 0.000 0.458 211 R N 1.350 121.981 120.500 0.219 0.000 2.585 211 R HA -0.073 4.266 4.340 -0.000 0.000 0.275 211 R C -0.228 176.121 176.300 0.083 0.000 1.018 211 R CA 0.741 56.948 56.100 0.179 0.000 1.072 211 R CB 0.103 30.444 30.300 0.068 0.000 0.953 211 R HN 0.804 nan 8.270 nan 0.000 0.419 212 E N -0.871 119.371 120.200 0.070 0.000 3.916 212 E HA -0.261 4.089 4.350 -0.000 0.000 0.331 212 E C -0.303 176.320 176.600 0.038 0.000 0.729 212 E CA 1.109 57.536 56.400 0.044 0.000 1.222 212 E CB -0.657 29.062 29.700 0.032 0.000 1.633 212 E HN 0.727 nan 8.360 nan 0.000 0.437 213 E N 1.293 121.516 120.200 0.039 0.000 2.354 213 E HA 0.157 4.507 4.350 -0.000 0.000 0.269 213 E C -0.383 176.233 176.600 0.026 0.000 1.036 213 E CA 0.142 56.556 56.400 0.024 0.000 0.876 213 E CB 0.674 30.381 29.700 0.011 0.000 1.009 213 E HN 0.093 nan 8.360 nan 0.000 0.416 214 Q N 3.001 122.815 119.800 0.022 0.000 2.304 214 Q HA 0.483 4.823 4.340 -0.000 0.000 0.270 214 Q C -1.172 174.840 176.000 0.019 0.000 1.035 214 Q CA -0.931 54.889 55.803 0.028 0.000 0.781 214 Q CB 1.768 30.525 28.738 0.032 0.000 1.261 214 Q HN 0.763 nan 8.270 nan 0.000 0.444 215 C N -0.301 119.010 119.300 0.018 0.000 3.291 215 C HA 0.776 5.235 4.460 -0.000 0.000 0.316 215 C C -0.720 174.275 174.990 0.007 0.000 1.391 215 C CA -0.990 58.037 59.018 0.014 0.000 1.394 215 C CB 0.496 28.242 27.740 0.009 0.000 1.744 215 C HN 0.877 nan 8.230 nan 0.000 0.461 216 I N 1.445 122.019 120.570 0.006 0.000 2.412 216 I HA 0.573 4.743 4.170 -0.000 0.000 0.296 216 I C -0.661 175.435 176.117 -0.036 0.000 0.987 216 I CA -0.497 60.771 61.300 -0.054 0.000 1.180 216 I CB 1.461 39.406 38.000 -0.093 0.000 1.340 216 I HN 0.511 nan 8.210 nan 0.000 0.455 217 L N 6.564 127.743 121.223 -0.074 0.000 2.356 217 L HA 0.442 4.782 4.340 -0.000 0.000 0.277 217 L C -1.340 175.513 176.870 -0.028 0.000 0.996 217 L CA -0.742 54.106 54.840 0.013 0.000 0.822 217 L CB 1.316 43.386 42.059 0.018 0.000 1.256 217 L HN 0.398 nan 8.230 nan 0.000 0.413 218 Y N 3.964 124.293 120.300 0.048 0.000 2.367 218 Y HA 0.476 5.026 4.550 -0.000 0.000 0.342 218 Y C -0.038 175.900 175.900 0.064 0.000 0.979 218 Y CA -0.567 57.572 58.100 0.064 0.000 1.161 218 Y CB 0.962 39.444 38.460 0.037 0.000 1.155 218 Y HN 0.319 nan 8.280 nan 0.000 0.503 219 L N 4.064 125.421 121.223 0.224 0.000 2.287 219 L HA 0.598 4.938 4.340 -0.000 0.000 0.287 219 L C 0.860 177.849 176.870 0.199 0.000 1.022 219 L CA -0.774 54.177 54.840 0.185 0.000 0.814 219 L CB 1.235 43.396 42.059 0.170 0.000 1.217 219 L HN 0.792 nan 8.230 nan 0.000 0.420 220 G N 2.668 111.600 108.800 0.219 0.000 2.599 220 G HA2 0.296 4.256 3.960 -0.000 0.000 0.264 220 G HA3 0.296 4.256 3.960 -0.000 0.000 0.264 220 G C -1.826 173.171 174.900 0.161 0.000 1.200 220 G CA -1.046 44.165 45.100 0.185 0.000 0.896 220 G HN 0.443 nan 8.290 nan 0.000 0.536 221 P HA -0.185 nan 4.420 nan 0.000 0.217 221 P C 1.746 179.047 177.300 0.002 0.000 1.158 221 P CA 1.285 64.418 63.100 0.054 0.000 0.887 221 P CB 0.089 31.811 31.700 0.036 0.000 0.792 222 R N -2.526 117.946 120.500 -0.047 0.000 2.341 222 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 222 R C 1.007 177.030 176.300 -0.462 0.000 1.082 222 R CA 1.006 56.955 56.100 -0.252 0.000 1.017 222 R CB -0.422 29.670 30.300 -0.347 0.000 0.860 222 R HN 0.404 nan 8.270 nan 0.000 0.473 223 Y N -1.669 118.605 120.300 -0.044 0.000 2.563 223 Y HA 0.281 4.831 4.550 -0.000 0.000 0.250 223 Y C 1.457 177.275 175.900 -0.138 0.000 1.126 223 Y CA -0.428 57.623 58.100 -0.082 0.000 1.231 223 Y CB 1.007 39.439 38.460 -0.046 0.000 1.288 223 Y HN 0.015 nan 8.280 nan 0.000 0.537 224 G N -0.627 108.166 108.800 -0.010 0.000 2.975 224 G HA2 0.088 4.048 3.960 -0.000 0.000 0.159 224 G HA3 0.088 4.048 3.960 -0.000 0.000 0.159 224 G C 0.302 175.019 174.900 -0.305 0.000 1.525 224 G CA -0.306 44.703 45.100 -0.150 0.000 1.075 224 G HN 0.131 nan 8.290 nan 0.000 0.574 225 F N 1.254 121.232 119.950 0.048 0.000 2.780 225 F HA 0.286 4.813 4.527 -0.000 0.000 0.299 225 F C 1.959 177.744 175.800 -0.025 0.000 1.146 225 F CA 0.901 58.904 58.000 0.005 0.000 1.428 225 F CB 0.091 39.090 39.000 -0.002 0.000 1.115 225 F HN 0.789 nan 8.300 nan 0.000 0.583 226 G N 1.310 110.164 108.800 0.091 0.000 2.512 226 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.240 226 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.240 226 G C 1.010 175.933 174.900 0.039 0.000 1.246 226 G CA 0.224 45.345 45.100 0.036 0.000 0.919 226 G HN 0.395 nan 8.290 nan 0.000 0.577 227 E N 0.295 120.504 120.200 0.015 0.000 2.072 227 E HA 0.192 4.542 4.350 -0.000 0.000 0.190 227 E C 2.626 179.230 176.600 0.007 0.000 0.982 227 E CA 1.792 58.198 56.400 0.009 0.000 0.803 227 E CB -0.332 29.370 29.700 0.003 0.000 0.755 227 E HN 1.285 nan 8.360 nan 0.000 0.453 228 A N 1.695 124.517 122.820 0.003 0.000 2.019 228 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 228 A C 1.507 179.077 177.584 -0.023 0.000 1.164 228 A CA 1.443 53.470 52.037 -0.017 0.000 0.644 228 A CB -1.076 17.906 19.000 -0.031 0.000 0.805 228 A HN 0.622 nan 8.150 nan 0.000 0.449 229 G N -1.588 107.221 108.800 0.014 0.000 2.642 229 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.231 229 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.231 229 G C -0.290 174.546 174.900 -0.108 0.000 1.338 229 G CA 0.198 45.293 45.100 -0.008 0.000 0.883 229 G HN 0.964 nan 8.290 nan 0.000 0.570 230 K N 0.720 120.972 120.400 -0.247 0.000 2.764 230 K HA 0.619 4.938 4.320 -0.000 0.000 0.239 230 K C -1.767 174.609 176.600 -0.373 0.000 1.048 230 K CA -1.300 54.696 56.287 -0.486 0.000 1.057 230 K CB 1.779 33.636 32.500 -1.073 0.000 1.251 230 K HN 0.131 nan 8.250 nan 0.000 0.524 231 P HA -0.277 nan 4.420 nan 0.000 0.214 231 P C 0.401 177.563 177.300 -0.230 0.000 1.163 231 P CA 1.666 64.641 63.100 -0.208 0.000 0.889 231 P CB 0.169 31.766 31.700 -0.170 0.000 0.790 232 K N -1.694 118.493 120.400 -0.355 0.000 2.362 232 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 232 K C 0.939 177.402 176.600 -0.227 0.000 1.045 232 K CA 1.684 57.753 56.287 -0.363 0.000 0.936 232 K CB -0.892 31.276 32.500 -0.553 0.000 0.747 232 K HN 0.100 nan 8.250 nan 0.000 0.467 233 F N 0.305 120.123 119.950 -0.220 0.000 2.678 233 F HA 0.367 4.894 4.527 -0.000 0.000 0.305 233 F C 1.162 176.839 175.800 -0.205 0.000 1.090 233 F CA -0.611 57.258 58.000 -0.219 0.000 1.272 233 F CB 0.526 39.260 39.000 -0.442 0.000 1.060 233 F HN 0.243 nan 8.300 nan 0.000 0.576 234 G N 1.875 110.662 108.800 -0.022 0.000 2.272 234 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 234 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 234 G C -0.029 174.829 174.900 -0.071 0.000 1.067 234 G CA -0.047 45.032 45.100 -0.036 0.000 0.902 234 G HN 0.331 nan 8.290 nan 0.000 0.500 235 I N 0.470 120.965 120.570 -0.127 0.000 2.354 235 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 235 I C 0.617 176.687 176.117 -0.078 0.000 1.007 235 I CA -0.781 60.439 61.300 -0.134 0.000 1.167 235 I CB 1.173 39.031 38.000 -0.236 0.000 1.320 235 I HN 0.163 nan 8.210 nan 0.000 0.458 236 E N 7.093 127.271 120.200 -0.038 0.000 2.392 236 E HA 0.183 4.532 4.350 -0.000 0.000 0.256 236 E C -2.269 174.333 176.600 0.002 0.000 1.145 236 E CA -1.393 54.995 56.400 -0.019 0.000 0.929 236 E CB 0.195 29.890 29.700 -0.008 0.000 0.998 236 E HN 0.311 nan 8.360 nan 0.000 0.442 237 P HA -0.144 nan 4.420 nan 0.000 0.266 237 P C -0.614 176.705 177.300 0.031 0.000 1.186 237 P CA 0.421 63.532 63.100 0.017 0.000 0.767 237 P CB 0.285 31.989 31.700 0.007 0.000 0.820 238 N N -1.066 117.659 118.700 0.042 0.000 2.693 238 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 238 N C -0.091 175.452 175.510 0.055 0.000 1.033 238 N CA 0.934 54.010 53.050 0.043 0.000 0.747 238 N CB -0.849 37.654 38.487 0.026 0.000 0.964 238 N HN 0.522 nan 8.380 nan 0.000 0.540 239 A N 0.471 123.333 122.820 0.070 0.000 2.388 239 A HA 0.257 4.577 4.320 -0.000 0.000 0.257 239 A C 0.623 178.266 177.584 0.099 0.000 1.095 239 A CA -0.279 51.803 52.037 0.075 0.000 0.791 239 A CB 0.646 19.686 19.000 0.065 0.000 1.029 239 A HN 0.250 nan 8.150 nan 0.000 0.489 240 E N 1.169 121.428 120.200 0.098 0.000 2.316 240 E HA 0.391 4.740 4.350 -0.000 0.000 0.275 240 E C -0.872 175.813 176.600 0.143 0.000 1.029 240 E CA 0.115 56.589 56.400 0.122 0.000 0.871 240 E CB 0.748 30.515 29.700 0.112 0.000 1.022 240 E HN 0.514 nan 8.360 nan 0.000 0.418 241 L N 3.459 124.789 121.223 0.179 0.000 2.323 241 L HA 0.606 4.945 4.340 -0.000 0.000 0.265 241 L C -0.209 176.753 176.870 0.153 0.000 1.012 241 L CA -0.950 54.011 54.840 0.201 0.000 0.820 241 L CB 1.501 43.763 42.059 0.338 0.000 1.334 241 L HN 0.390 nan 8.230 nan 0.000 0.427 242 I N 1.052 121.631 120.570 0.015 0.000 2.499 242 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 242 I C -1.402 174.581 176.117 -0.223 0.000 1.048 242 I CA -0.546 60.678 61.300 -0.126 0.000 1.062 242 I CB 1.918 39.779 38.000 -0.232 0.000 1.238 242 I HN 0.410 nan 8.210 nan 0.000 0.426 243 Y N 3.349 123.538 120.300 -0.185 0.000 2.536 243 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 243 Y C -0.110 175.686 175.900 -0.174 0.000 1.000 243 Y CA -0.799 57.199 58.100 -0.169 0.000 1.051 243 Y CB 2.132 40.525 38.460 -0.111 0.000 1.259 243 Y HN 0.421 nan 8.280 nan 0.000 0.468 244 E N 1.681 121.891 120.200 0.016 0.000 2.165 244 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 244 E C -1.568 175.044 176.600 0.020 0.000 0.889 244 E CA -0.611 55.783 56.400 -0.010 0.000 0.756 244 E CB 2.203 31.882 29.700 -0.035 0.000 1.131 244 E HN 0.288 nan 8.360 nan 0.000 0.411 245 V N 2.659 122.591 119.914 0.029 0.000 2.656 245 V HA 0.399 4.518 4.120 -0.000 0.000 0.307 245 V C -0.382 175.743 176.094 0.052 0.000 1.051 245 V CA -0.560 61.759 62.300 0.033 0.000 0.893 245 V CB 2.379 34.212 31.823 0.016 0.000 0.999 245 V HN 0.650 nan 8.190 nan 0.000 0.426 246 T N 5.452 120.056 114.554 0.083 0.000 2.809 246 T HA 0.442 4.792 4.350 -0.000 0.000 0.284 246 T C -0.735 174.016 174.700 0.084 0.000 0.992 246 T CA -0.279 61.874 62.100 0.088 0.000 0.957 246 T CB 1.198 70.139 68.868 0.122 0.000 0.942 246 T HN 0.403 nan 8.240 nan 0.000 0.439 247 L N 4.669 125.931 121.223 0.064 0.000 2.283 247 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 247 L C 0.965 177.893 176.870 0.096 0.000 1.073 247 L CA 0.285 55.171 54.840 0.075 0.000 0.822 247 L CB 0.232 42.325 42.059 0.058 0.000 1.186 247 L HN 0.542 nan 8.230 nan 0.000 0.436 248 K N 2.088 122.543 120.400 0.091 0.000 2.128 248 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 248 K C 0.199 176.830 176.600 0.052 0.000 1.050 248 K CA 0.952 57.279 56.287 0.066 0.000 0.966 248 K CB 0.145 32.679 32.500 0.056 0.000 0.759 248 K HN 0.785 nan 8.250 nan 0.000 0.454 249 S N -0.574 115.171 115.700 0.075 0.000 2.615 249 S HA 0.618 5.088 4.470 -0.000 0.000 0.268 249 S C -1.449 173.217 174.600 0.109 0.000 1.146 249 S CA -1.244 56.956 58.200 -0.000 0.000 0.818 249 S CB 1.022 64.190 63.200 -0.053 0.000 1.111 249 S HN 0.224 nan 8.310 nan 0.000 0.465 250 F N -1.562 118.348 119.950 -0.066 0.000 2.725 250 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 250 F C -1.680 174.078 175.800 -0.070 0.000 1.121 250 F CA -0.872 57.075 58.000 -0.088 0.000 0.978 250 F CB 0.949 39.881 39.000 -0.114 0.000 1.274 250 F HN 0.659 nan 8.300 nan 0.000 0.440 251 E N 2.882 123.155 120.200 0.122 0.000 2.199 251 E HA 0.348 4.698 4.350 -0.000 0.000 0.265 251 E C -1.208 175.476 176.600 0.141 0.000 0.882 251 E CA -1.246 55.186 56.400 0.053 0.000 0.759 251 E CB 2.357 32.056 29.700 -0.001 0.000 1.148 251 E HN 0.518 nan 8.360 nan 0.000 0.412 252 K N 1.230 121.722 120.400 0.152 0.000 2.258 252 K HA 0.410 4.729 4.320 -0.000 0.000 0.264 252 K C 0.003 176.625 176.600 0.037 0.000 1.007 252 K CA -0.389 55.963 56.287 0.109 0.000 0.941 252 K CB 0.830 33.393 32.500 0.105 0.000 0.966 252 K HN 0.461 nan 8.250 nan 0.000 0.480 253 A N 2.466 125.296 122.820 0.017 0.000 2.287 253 A HA 0.169 4.489 4.320 -0.000 0.000 0.273 253 A C -0.298 177.266 177.584 -0.033 0.000 1.091 253 A CA -0.426 51.615 52.037 0.007 0.000 0.817 253 A CB 0.243 19.266 19.000 0.038 0.000 1.069 253 A HN 0.645 nan 8.150 nan 0.000 0.492 254 K N 1.455 121.818 120.400 -0.063 0.000 2.350 254 K HA 0.179 4.499 4.320 -0.000 0.000 0.279 254 K C -0.110 176.380 176.600 -0.182 0.000 1.027 254 K CA -0.292 55.908 56.287 -0.145 0.000 0.969 254 K CB 0.482 32.877 32.500 -0.174 0.000 0.954 254 K HN 0.627 nan 8.250 nan 0.000 0.474 255 E N 0.981 120.944 120.200 -0.395 0.000 2.409 255 E HA -0.056 4.294 4.350 -0.000 0.000 0.257 255 E C 1.267 177.632 176.600 -0.392 0.000 1.150 255 E CA 0.149 56.226 56.400 -0.538 0.000 0.942 255 E CB 0.784 29.661 29.700 -1.373 0.000 0.979 255 E HN 0.727 nan 8.360 nan 0.000 0.447 256 S N 1.286 116.928 115.700 -0.098 0.000 2.365 256 S HA -0.242 4.228 4.470 -0.000 0.000 0.221 256 S C 1.777 176.396 174.600 0.033 0.000 1.037 256 S CA 1.776 60.070 58.200 0.157 0.000 1.060 256 S CB -1.101 62.309 63.200 0.350 0.000 0.974 256 S HN 0.755 nan 8.310 nan 0.000 0.427 257 W N 2.696 124.052 121.300 0.093 0.000 2.504 257 W HA 0.085 4.744 4.660 -0.000 0.000 0.257 257 W C 1.155 177.685 176.519 0.018 0.000 1.225 257 W CA 0.738 58.113 57.345 0.051 0.000 1.205 257 W CB -0.708 28.784 29.460 0.053 0.000 1.137 257 W HN 0.369 nan 8.180 nan 0.000 0.612 258 E N 0.170 120.190 120.200 -0.300 0.000 2.474 258 E HA 0.121 4.471 4.350 -0.000 0.000 0.195 258 E C 0.386 176.902 176.600 -0.140 0.000 1.039 258 E CA -0.045 56.234 56.400 -0.201 0.000 0.881 258 E CB -0.034 29.456 29.700 -0.350 0.000 0.970 258 E HN 0.331 nan 8.360 nan 0.000 0.486 259 M N 1.835 121.339 119.600 -0.159 0.000 2.336 259 M HA 0.187 4.667 4.480 -0.000 0.000 0.342 259 M C -0.506 175.716 176.300 -0.130 0.000 1.128 259 M CA -1.114 54.067 55.300 -0.198 0.000 1.016 259 M CB 1.372 33.748 32.600 -0.372 0.000 1.665 259 M HN -0.107 nan 8.290 nan 0.000 0.445 260 D N 0.703 121.035 120.400 -0.113 0.000 2.354 260 D HA 0.179 4.819 4.640 -0.000 0.000 0.247 260 D C 0.665 176.912 176.300 -0.088 0.000 1.138 260 D CA -0.464 53.491 54.000 -0.074 0.000 0.958 260 D CB 0.438 41.204 40.800 -0.057 0.000 1.144 260 D HN 0.562 nan 8.370 nan 0.000 0.458 261 T N -0.357 114.165 114.554 -0.054 0.000 2.653 261 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 261 T C 1.563 176.233 174.700 -0.049 0.000 1.035 261 T CA 2.104 64.181 62.100 -0.039 0.000 1.154 261 T CB -0.356 68.504 68.868 -0.014 0.000 0.862 261 T HN 0.581 nan 8.240 nan 0.000 0.441 262 K N 0.776 121.147 120.400 -0.047 0.000 2.020 262 K HA -0.196 4.123 4.320 -0.000 0.000 0.212 262 K C 2.386 178.938 176.600 -0.080 0.000 1.050 262 K CA 1.891 58.151 56.287 -0.043 0.000 0.929 262 K CB -0.139 32.338 32.500 -0.037 0.000 0.714 262 K HN 0.427 nan 8.250 nan 0.000 0.443 263 E N 0.437 120.562 120.200 -0.124 0.000 2.051 263 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 263 E C 1.782 178.210 176.600 -0.288 0.000 0.991 263 E CA 1.378 57.663 56.400 -0.192 0.000 0.799 263 E CB 0.143 29.712 29.700 -0.218 0.000 0.748 263 E HN 0.260 nan 8.360 nan 0.000 0.449 264 K N 0.160 120.378 120.400 -0.304 0.000 2.113 264 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 264 K C 2.233 178.697 176.600 -0.226 0.000 1.047 264 K CA 1.278 57.344 56.287 -0.368 0.000 0.928 264 K CB -0.167 32.219 32.500 -0.189 0.000 0.716 264 K HN 0.239 nan 8.250 nan 0.000 0.446 265 L N 0.816 121.968 121.223 -0.119 0.000 2.156 265 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 265 L C 2.196 179.032 176.870 -0.057 0.000 1.095 265 L CA 1.028 55.839 54.840 -0.050 0.000 0.770 265 L CB -0.277 41.839 42.059 0.095 0.000 0.914 265 L HN 0.207 nan 8.230 nan 0.000 0.439 266 E N -0.321 119.836 120.200 -0.072 0.000 2.028 266 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 266 E C 2.215 178.771 176.600 -0.073 0.000 0.988 266 E CA 0.813 57.188 56.400 -0.042 0.000 0.799 266 E CB -0.056 29.611 29.700 -0.054 0.000 0.755 266 E HN 0.403 nan 8.360 nan 0.000 0.447 267 Q N 0.320 120.029 119.800 -0.152 0.000 2.181 267 Q HA -0.128 4.211 4.340 -0.000 0.000 0.205 267 Q C 2.168 178.188 176.000 0.034 0.000 0.980 267 Q CA 1.290 57.032 55.803 -0.103 0.000 0.862 267 Q CB -0.382 28.137 28.738 -0.365 0.000 0.905 267 Q HN 0.259 nan 8.270 nan 0.000 0.429 268 A N 1.159 123.902 122.820 -0.128 0.000 1.908 268 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 268 A C 2.361 179.723 177.584 -0.371 0.000 1.181 268 A CA 1.995 53.812 52.037 -0.367 0.000 0.627 268 A CB -0.693 17.630 19.000 -1.129 0.000 0.818 268 A HN 0.375 nan 8.150 nan 0.000 0.445 269 A N -0.173 122.515 122.820 -0.219 0.000 1.902 269 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 269 A C 2.134 179.797 177.584 0.132 0.000 1.181 269 A CA 1.547 53.701 52.037 0.195 0.000 0.623 269 A CB -0.608 18.565 19.000 0.289 0.000 0.818 269 A HN 0.496 nan 8.150 nan 0.000 0.443 270 I N 0.182 120.797 120.570 0.076 0.000 2.179 270 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 270 I C 2.415 178.585 176.117 0.088 0.000 1.088 270 I CA 1.738 63.083 61.300 0.075 0.000 1.357 270 I CB -0.150 37.885 38.000 0.058 0.000 1.051 270 I HN 0.354 nan 8.210 nan 0.000 0.409 271 V N -1.692 118.287 119.914 0.108 0.000 3.129 271 V HA -0.103 4.017 4.120 -0.000 0.000 0.259 271 V C 2.287 178.466 176.094 0.141 0.000 1.116 271 V CA 1.174 63.537 62.300 0.104 0.000 1.127 271 V CB -0.705 31.177 31.823 0.099 0.000 0.742 271 V HN 0.377 nan 8.190 nan 0.000 0.474 272 K N 0.707 121.224 120.400 0.196 0.000 2.057 272 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 272 K C 2.202 178.989 176.600 0.312 0.000 1.050 272 K CA 1.844 58.336 56.287 0.341 0.000 0.935 272 K CB -0.111 32.578 32.500 0.315 0.000 0.715 272 K HN 0.482 nan 8.250 nan 0.000 0.439 273 E N 1.406 121.717 120.200 0.185 0.000 2.051 273 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 273 E C 1.833 178.468 176.600 0.059 0.000 0.991 273 E CA 1.576 58.048 56.400 0.120 0.000 0.799 273 E CB -0.020 29.730 29.700 0.083 0.000 0.748 273 E HN 0.256 nan 8.360 nan 0.000 0.449 274 K N -0.767 119.644 120.400 0.018 0.000 2.097 274 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 274 K C 2.046 178.582 176.600 -0.106 0.000 1.049 274 K CA 1.268 57.499 56.287 -0.093 0.000 0.933 274 K CB -0.472 31.992 32.500 -0.060 0.000 0.717 274 K HN 0.242 nan 8.250 nan 0.000 0.442 275 G N 0.109 108.863 108.800 -0.077 0.000 2.459 275 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 275 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 275 G C 1.422 176.243 174.900 -0.132 0.000 1.183 275 G CA 1.423 46.294 45.100 -0.380 0.000 0.776 275 G HN 0.315 nan 8.290 nan 0.000 0.552 276 T N 0.798 115.438 114.554 0.143 0.000 2.720 276 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 276 T C 2.513 177.331 174.700 0.197 0.000 1.037 276 T CA 1.283 63.549 62.100 0.277 0.000 1.144 276 T CB -0.321 68.689 68.868 0.235 0.000 0.864 276 T HN 0.047 nan 8.240 nan 0.000 0.444 277 V N 0.251 120.196 119.914 0.050 0.000 2.255 277 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 277 V C 2.161 178.254 176.094 -0.001 0.000 1.051 277 V CA 1.660 63.944 62.300 -0.026 0.000 1.018 277 V CB -0.746 30.976 31.823 -0.167 0.000 0.641 277 V HN 0.448 nan 8.190 nan 0.000 0.445 278 Y N -0.755 119.538 120.300 -0.012 0.000 2.128 278 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 278 Y C 2.284 178.147 175.900 -0.062 0.000 1.154 278 Y CA 1.701 59.760 58.100 -0.068 0.000 1.149 278 Y CB -1.080 37.314 38.460 -0.108 0.000 0.976 278 Y HN 0.262 nan 8.280 nan 0.000 0.505 279 F N 0.973 120.986 119.950 0.104 0.000 2.087 279 F HA -0.312 4.215 4.527 -0.000 0.000 0.299 279 F C 2.150 178.019 175.800 0.114 0.000 1.100 279 F CA 2.023 60.113 58.000 0.149 0.000 1.226 279 F CB -0.299 38.843 39.000 0.236 0.000 0.983 279 F HN -0.058 nan 8.300 nan 0.000 0.479 280 K N -0.473 120.069 120.400 0.236 0.000 2.097 280 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 280 K C 2.165 178.735 176.600 -0.051 0.000 1.049 280 K CA 1.148 57.507 56.287 0.121 0.000 0.933 280 K CB -0.878 31.709 32.500 0.144 0.000 0.717 280 K HN 0.414 nan 8.250 nan 0.000 0.442 281 G N 0.089 108.847 108.800 -0.070 0.000 2.776 281 G HA2 0.038 3.998 3.960 -0.000 0.000 0.209 281 G HA3 0.038 3.998 3.960 -0.000 0.000 0.209 281 G C 0.865 175.617 174.900 -0.246 0.000 1.145 281 G CA 0.437 45.469 45.100 -0.113 0.000 0.791 281 G HN 0.418 nan 8.290 nan 0.000 0.530 282 G N 0.037 108.558 108.800 -0.465 0.000 2.153 282 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 282 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 282 G C 0.586 174.894 174.900 -0.987 0.000 0.994 282 G CA 0.277 44.848 45.100 -0.882 0.000 0.698 282 G HN 0.405 nan 8.290 nan 0.000 0.521 283 K N 0.626 120.647 120.400 -0.632 0.000 2.535 283 K HA 0.366 4.686 4.320 -0.000 0.000 0.242 283 K C 1.160 177.509 176.600 -0.418 0.000 1.210 283 K CA -0.623 55.406 56.287 -0.430 0.000 1.178 283 K CB -0.400 31.978 32.500 -0.204 0.000 1.778 283 K HN 0.547 nan 8.250 nan 0.000 0.372 284 Y N 0.013 120.221 120.300 -0.154 0.000 2.151 284 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 284 Y C 2.485 178.299 175.900 -0.142 0.000 1.166 284 Y CA 1.116 59.141 58.100 -0.125 0.000 1.163 284 Y CB -0.289 38.108 38.460 -0.106 0.000 0.974 284 Y HN 0.290 nan 8.280 nan 0.000 0.511 285 M N -0.034 119.535 119.600 -0.052 0.000 2.080 285 M HA -0.331 4.149 4.480 -0.000 0.000 0.260 285 M C 2.009 178.186 176.300 -0.204 0.000 1.068 285 M CA 1.871 57.109 55.300 -0.103 0.000 1.109 285 M CB -0.039 32.489 32.600 -0.120 0.000 1.342 285 M HN 0.201 nan 8.290 nan 0.000 0.405 286 Q N -0.088 119.498 119.800 -0.357 0.000 2.119 286 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 286 Q C 2.017 177.735 176.000 -0.470 0.000 0.972 286 Q CA 1.932 57.362 55.803 -0.621 0.000 0.847 286 Q CB -0.627 27.277 28.738 -1.390 0.000 0.903 286 Q HN 0.650 nan 8.270 nan 0.000 0.433 287 A N -0.135 122.514 122.820 -0.286 0.000 1.873 287 A HA -0.142 4.177 4.320 -0.000 0.000 0.215 287 A C 2.291 179.691 177.584 -0.306 0.000 1.186 287 A CA 1.502 53.393 52.037 -0.244 0.000 0.616 287 A CB -0.907 18.085 19.000 -0.013 0.000 0.823 287 A HN 0.210 nan 8.150 nan 0.000 0.442 288 V N 0.414 120.229 119.914 -0.165 0.000 2.282 288 V HA -0.341 3.778 4.120 -0.000 0.000 0.249 288 V C 2.444 178.461 176.094 -0.128 0.000 1.057 288 V CA 2.310 64.517 62.300 -0.154 0.000 1.032 288 V CB -0.793 30.920 31.823 -0.185 0.000 0.645 288 V HN 0.581 nan 8.190 nan 0.000 0.447 289 I N -0.564 119.918 120.570 -0.146 0.000 2.163 289 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 289 I C 2.765 178.794 176.117 -0.146 0.000 1.085 289 I CA 1.417 62.638 61.300 -0.131 0.000 1.347 289 I CB -0.446 37.475 38.000 -0.132 0.000 1.044 289 I HN 0.336 nan 8.210 nan 0.000 0.408 290 Q N 0.050 119.753 119.800 -0.163 0.000 2.050 290 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 290 Q C 2.174 178.102 176.000 -0.120 0.000 0.980 290 Q CA 1.924 57.642 55.803 -0.142 0.000 0.840 290 Q CB -0.624 28.044 28.738 -0.117 0.000 0.898 290 Q HN 0.634 nan 8.270 nan 0.000 0.424 291 Y N -0.093 120.149 120.300 -0.096 0.000 2.293 291 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 291 Y C 2.422 178.188 175.900 -0.224 0.000 1.137 291 Y CA 0.309 58.325 58.100 -0.139 0.000 1.202 291 Y CB -0.299 38.093 38.460 -0.112 0.000 0.990 291 Y HN 0.228 nan 8.280 nan 0.000 0.537 292 G N 0.536 109.296 108.800 -0.067 0.000 2.450 292 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 292 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 292 G C 1.501 176.218 174.900 -0.306 0.000 1.130 292 G CA 0.880 45.892 45.100 -0.148 0.000 0.760 292 G HN 0.340 nan 8.290 nan 0.000 0.557 293 K N 0.004 120.124 120.400 -0.466 0.000 2.063 293 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 293 K C 2.370 178.403 176.600 -0.944 0.000 1.048 293 K CA 1.082 56.771 56.287 -0.996 0.000 0.928 293 K CB -0.249 31.397 32.500 -1.423 0.000 0.713 293 K HN 0.354 nan 8.250 nan 0.000 0.442 294 I N 0.555 120.827 120.570 -0.498 0.000 2.163 294 I HA -0.286 3.883 4.170 -0.000 0.000 0.243 294 I C 2.199 178.192 176.117 -0.207 0.000 1.085 294 I CA 1.141 62.300 61.300 -0.235 0.000 1.347 294 I CB -0.436 37.477 38.000 -0.145 0.000 1.044 294 I HN -0.054 nan 8.210 nan 0.000 0.408 295 V N 0.033 119.771 119.914 -0.293 0.000 2.343 295 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 295 V C 2.637 178.659 176.094 -0.121 0.000 1.051 295 V CA 2.221 64.343 62.300 -0.297 0.000 1.036 295 V CB -0.528 31.065 31.823 -0.383 0.000 0.654 295 V HN 0.455 nan 8.190 nan 0.000 0.451 296 S N -1.176 114.414 115.700 -0.183 0.000 2.356 296 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 296 S C 1.627 176.242 174.600 0.025 0.000 1.032 296 S CA 1.552 59.680 58.200 -0.120 0.000 1.005 296 S CB -0.320 62.719 63.200 -0.268 0.000 0.867 296 S HN 0.706 nan 8.310 nan 0.000 0.449 297 W N 0.935 122.228 121.300 -0.012 0.000 2.699 297 W HA 0.307 4.967 4.660 -0.000 0.000 0.249 297 W C 1.464 177.989 176.519 0.009 0.000 1.280 297 W CA 0.104 57.442 57.345 -0.012 0.000 1.345 297 W CB -0.724 28.702 29.460 -0.056 0.000 1.128 297 W HN 0.386 nan 8.180 nan 0.000 0.642 298 L N -1.811 119.536 121.223 0.207 0.000 2.854 298 L HA 0.133 4.473 4.340 -0.000 0.000 0.249 298 L C 2.030 178.997 176.870 0.161 0.000 1.091 298 L CA 0.103 55.047 54.840 0.172 0.000 0.935 298 L CB -0.578 41.574 42.059 0.156 0.000 1.367 298 L HN -0.216 nan 8.230 nan 0.000 0.524 299 E N 1.286 121.574 120.200 0.146 0.000 2.253 299 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 299 E C 1.564 178.272 176.600 0.180 0.000 1.014 299 E CA 1.574 58.085 56.400 0.184 0.000 0.823 299 E CB 0.194 30.020 29.700 0.209 0.000 0.736 299 E HN 0.329 nan 8.360 nan 0.000 0.478 300 M N 0.606 120.314 119.600 0.178 0.000 2.333 300 M HA 0.203 4.683 4.480 -0.000 0.000 0.257 300 M C 0.061 176.511 176.300 0.250 0.000 1.078 300 M CA 0.143 55.557 55.300 0.190 0.000 1.005 300 M CB 0.315 33.023 32.600 0.179 0.000 1.444 300 M HN -0.134 nan 8.290 nan 0.000 0.496 301 E N 2.104 122.436 120.200 0.218 0.000 2.438 301 E HA 0.229 4.579 4.350 -0.000 0.000 0.261 301 E C -0.781 175.996 176.600 0.296 0.000 1.103 301 E CA 0.527 57.048 56.400 0.202 0.000 0.959 301 E CB 0.485 30.266 29.700 0.135 0.000 0.958 301 E HN 0.390 nan 8.360 nan 0.000 0.447 302 Y N -3.611 116.728 120.300 0.065 0.000 2.732 302 Y HA 0.433 4.983 4.550 -0.000 0.000 0.342 302 Y C 0.413 176.340 175.900 0.045 0.000 1.203 302 Y CA -0.472 57.660 58.100 0.054 0.000 1.092 302 Y CB 0.696 39.185 38.460 0.048 0.000 1.345 302 Y HN 0.540 nan 8.280 nan 0.000 0.458 303 G N 0.776 109.644 108.800 0.114 0.000 2.141 303 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 303 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 303 G C -0.369 174.525 174.900 -0.009 0.000 0.982 303 G CA 0.030 45.131 45.100 0.001 0.000 0.662 303 G HN 0.779 nan 8.290 nan 0.000 0.527 304 L N 1.312 122.551 121.223 0.026 0.000 2.466 304 L HA 0.503 4.843 4.340 -0.000 0.000 0.257 304 L C 1.555 178.446 176.870 0.035 0.000 1.189 304 L CA 0.113 54.969 54.840 0.027 0.000 0.813 304 L CB 0.906 42.997 42.059 0.052 0.000 1.118 304 L HN 0.466 nan 8.230 nan 0.000 0.471 305 S N -0.351 115.366 115.700 0.028 0.000 2.601 305 S HA 0.126 4.595 4.470 -0.000 0.000 0.271 305 S C 0.747 175.367 174.600 0.033 0.000 1.305 305 S CA -0.734 57.482 58.200 0.027 0.000 1.022 305 S CB 1.262 64.474 63.200 0.020 0.000 0.940 305 S HN 0.657 nan 8.310 nan 0.000 0.525 306 E N 1.010 121.227 120.200 0.029 0.000 2.147 306 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 306 E C 1.812 178.428 176.600 0.027 0.000 1.005 306 E CA 1.459 57.876 56.400 0.029 0.000 0.810 306 E CB -0.161 29.553 29.700 0.022 0.000 0.736 306 E HN 0.757 nan 8.360 nan 0.000 0.460 307 K N 0.902 121.316 120.400 0.024 0.000 2.097 307 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 307 K C 1.776 178.396 176.600 0.033 0.000 1.050 307 K CA 1.268 57.568 56.287 0.023 0.000 0.938 307 K CB 0.165 32.676 32.500 0.019 0.000 0.718 307 K HN 0.102 nan 8.250 nan 0.000 0.442 308 E N -0.333 119.892 120.200 0.041 0.000 2.122 308 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 308 E C 1.984 178.627 176.600 0.072 0.000 0.977 308 E CA 0.632 57.067 56.400 0.059 0.000 0.820 308 E CB 0.072 29.802 29.700 0.051 0.000 0.770 308 E HN 0.138 nan 8.360 nan 0.000 0.462 309 S N 0.751 116.489 115.700 0.062 0.000 2.370 309 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 309 S C 1.803 176.442 174.600 0.065 0.000 1.033 309 S CA 1.295 59.538 58.200 0.071 0.000 1.011 309 S CB 0.009 63.246 63.200 0.063 0.000 0.852 309 S HN 0.122 nan 8.310 nan 0.000 0.457 310 K N 0.685 121.111 120.400 0.044 0.000 2.057 310 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 310 K C 2.419 179.028 176.600 0.016 0.000 1.050 310 K CA 1.120 57.422 56.287 0.025 0.000 0.935 310 K CB -0.386 32.119 32.500 0.008 0.000 0.715 310 K HN 0.407 nan 8.250 nan 0.000 0.439 311 A N 1.154 123.990 122.820 0.027 0.000 1.930 311 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 311 A C 2.278 179.937 177.584 0.124 0.000 1.175 311 A CA 1.957 54.002 52.037 0.014 0.000 0.627 311 A CB -0.592 18.449 19.000 0.067 0.000 0.815 311 A HN 0.278 nan 8.150 nan 0.000 0.443 312 S N -0.581 115.221 115.700 0.170 0.000 2.348 312 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 312 S C 1.990 176.708 174.600 0.196 0.000 1.033 312 S CA 1.573 59.909 58.200 0.227 0.000 1.010 312 S CB -0.407 62.893 63.200 0.166 0.000 0.891 312 S HN 0.576 nan 8.310 nan 0.000 0.442 313 E N 0.921 121.196 120.200 0.126 0.000 2.049 313 E HA -0.138 4.211 4.350 -0.000 0.000 0.198 313 E C 2.380 179.029 176.600 0.081 0.000 1.007 313 E CA 1.341 57.804 56.400 0.106 0.000 0.809 313 E CB -0.869 28.874 29.700 0.071 0.000 0.749 313 E HN 0.584 nan 8.360 nan 0.000 0.450 314 S N 0.098 115.806 115.700 0.013 0.000 2.359 314 S HA -0.192 4.277 4.470 -0.000 0.000 0.223 314 S C 1.976 176.543 174.600 -0.055 0.000 1.039 314 S CA 1.277 59.435 58.200 -0.071 0.000 1.042 314 S CB -0.483 62.602 63.200 -0.192 0.000 0.915 314 S HN 0.245 nan 8.310 nan 0.000 0.439 315 F N 1.181 121.139 119.950 0.014 0.000 2.069 315 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 315 F C 2.367 178.143 175.800 -0.039 0.000 1.113 315 F CA 1.521 59.518 58.000 -0.004 0.000 1.214 315 F CB -0.355 38.660 39.000 0.025 0.000 0.978 315 F HN 0.216 nan 8.300 nan 0.000 0.474 316 L N -0.492 120.849 121.223 0.196 0.000 1.944 316 L HA -0.291 4.049 4.340 -0.000 0.000 0.218 316 L C 2.483 179.418 176.870 0.107 0.000 1.075 316 L CA 1.198 56.081 54.840 0.072 0.000 0.767 316 L CB -0.822 41.347 42.059 0.183 0.000 0.890 316 L HN 0.175 nan 8.230 nan 0.000 0.434 317 L N 0.017 121.353 121.223 0.189 0.000 2.054 317 L HA -0.306 4.034 4.340 -0.000 0.000 0.220 317 L C 2.490 179.418 176.870 0.096 0.000 1.081 317 L CA 2.338 57.287 54.840 0.182 0.000 0.780 317 L CB -0.660 41.455 42.059 0.094 0.000 0.893 317 L HN 0.277 nan 8.230 nan 0.000 0.438 318 A N -0.976 121.852 122.820 0.013 0.000 1.897 318 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 318 A C 2.434 179.914 177.584 -0.174 0.000 1.181 318 A CA 1.589 53.582 52.037 -0.074 0.000 0.620 318 A CB -1.159 17.789 19.000 -0.085 0.000 0.821 318 A HN 0.599 nan 8.150 nan 0.000 0.443 319 A N -1.247 121.463 122.820 -0.184 0.000 1.972 319 A HA -0.048 4.271 4.320 -0.000 0.000 0.219 319 A C 1.981 179.390 177.584 -0.291 0.000 1.169 319 A CA 1.383 53.219 52.037 -0.335 0.000 0.635 319 A CB -0.765 18.053 19.000 -0.303 0.000 0.810 319 A HN 0.523 nan 8.150 nan 0.000 0.446 320 F N -0.556 119.357 119.950 -0.062 0.000 2.259 320 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 320 F C 1.976 177.747 175.800 -0.047 0.000 1.088 320 F CA 0.750 58.734 58.000 -0.026 0.000 1.358 320 F CB -0.050 38.951 39.000 0.002 0.000 1.040 320 F HN 0.113 nan 8.300 nan 0.000 0.505 321 L N -0.591 120.681 121.223 0.081 0.000 2.270 321 L HA -0.114 4.225 4.340 -0.000 0.000 0.210 321 L C 1.962 178.787 176.870 -0.076 0.000 1.104 321 L CA 0.487 55.335 54.840 0.013 0.000 0.804 321 L CB -0.484 41.566 42.059 -0.015 0.000 0.937 321 L HN 0.096 nan 8.230 nan 0.000 0.450 322 N N 0.185 118.754 118.700 -0.218 0.000 2.216 322 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 322 N C 1.960 177.409 175.510 -0.102 0.000 1.017 322 N CA 1.111 53.959 53.050 -0.338 0.000 0.861 322 N CB -0.080 37.823 38.487 -0.972 0.000 0.986 322 N HN 0.280 nan 8.380 nan 0.000 0.428 323 L N 0.929 122.119 121.223 -0.054 0.000 2.046 323 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 323 L C 2.507 179.372 176.870 -0.008 0.000 1.077 323 L CA 1.130 55.938 54.840 -0.054 0.000 0.747 323 L CB -0.576 41.496 42.059 0.022 0.000 0.896 323 L HN 0.083 nan 8.230 nan 0.000 0.432 324 A N -0.404 122.491 122.820 0.125 0.000 1.940 324 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 324 A C 2.248 179.913 177.584 0.135 0.000 1.176 324 A CA 2.253 54.397 52.037 0.179 0.000 0.631 324 A CB -0.486 18.595 19.000 0.136 0.000 0.814 324 A HN 0.382 nan 8.150 nan 0.000 0.446 325 M N -0.795 118.851 119.600 0.076 0.000 2.156 325 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 325 M C 2.127 178.508 176.300 0.136 0.000 1.067 325 M CA 1.608 56.965 55.300 0.095 0.000 1.131 325 M CB -0.856 31.750 32.600 0.010 0.000 1.368 325 M HN 0.458 nan 8.290 nan 0.000 0.416 326 C N -0.486 118.891 119.300 0.129 0.000 2.413 326 C HA -0.197 4.263 4.460 -0.000 0.000 0.278 326 C C 2.501 177.462 174.990 -0.049 0.000 1.224 326 C CA 1.021 60.089 59.018 0.082 0.000 1.732 326 C CB -1.416 26.331 27.740 0.012 0.000 2.050 326 C HN 0.601 nan 8.230 nan 0.000 0.463 327 Y N 0.457 120.795 120.300 0.064 0.000 2.403 327 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 327 Y C 2.391 178.276 175.900 -0.024 0.000 1.143 327 Y CA 0.574 58.678 58.100 0.006 0.000 1.257 327 Y CB -0.283 38.191 38.460 0.023 0.000 0.984 327 Y HN 0.342 nan 8.280 nan 0.000 0.550 328 L N -0.320 120.994 121.223 0.152 0.000 2.072 328 L HA -0.207 4.133 4.340 -0.000 0.000 0.205 328 L C 2.292 179.183 176.870 0.034 0.000 1.079 328 L CA 1.023 55.950 54.840 0.146 0.000 0.752 328 L CB -0.313 41.832 42.059 0.142 0.000 0.906 328 L HN 0.121 nan 8.230 nan 0.000 0.436 329 K N 0.406 120.727 120.400 -0.133 0.000 2.057 329 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 329 K C 1.856 178.361 176.600 -0.158 0.000 1.050 329 K CA 1.179 57.275 56.287 -0.320 0.000 0.935 329 K CB -0.459 31.361 32.500 -1.133 0.000 0.715 329 K HN 0.322 nan 8.250 nan 0.000 0.439 330 L N 1.564 122.732 121.223 -0.091 0.000 2.675 330 L HA 0.057 4.397 4.340 -0.000 0.000 0.238 330 L C 0.099 176.900 176.870 -0.115 0.000 1.155 330 L CA 0.058 54.884 54.840 -0.024 0.000 0.881 330 L CB -0.387 41.713 42.059 0.067 0.000 1.008 330 L HN 0.167 nan 8.230 nan 0.000 0.443 331 R N -0.295 120.095 120.500 -0.184 0.000 3.741 331 R HA -0.209 4.131 4.340 -0.000 0.000 0.292 331 R C -0.339 175.420 176.300 -0.901 0.000 1.176 331 R CA 0.727 56.512 56.100 -0.525 0.000 0.794 331 R CB -2.461 27.669 30.300 -0.282 0.000 1.213 331 R HN 0.551 nan 8.270 nan 0.000 0.494 332 E N 0.456 120.342 120.200 -0.525 0.000 2.282 332 E HA 0.124 4.474 4.350 -0.000 0.000 0.247 332 E C 0.439 176.843 176.600 -0.328 0.000 1.113 332 E CA -0.315 55.838 56.400 -0.412 0.000 1.095 332 E CB 0.038 29.617 29.700 -0.202 0.000 1.328 332 E HN 0.328 nan 8.360 nan 0.000 0.463 333 Y N 0.199 120.474 120.300 -0.042 0.000 2.114 333 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 333 Y C 2.622 178.473 175.900 -0.081 0.000 1.165 333 Y CA 1.047 59.116 58.100 -0.051 0.000 1.148 333 Y CB -0.379 38.046 38.460 -0.058 0.000 0.972 333 Y HN 0.272 nan 8.280 nan 0.000 0.504 334 T N -0.149 114.418 114.554 0.023 0.000 2.737 334 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 334 T C 1.775 176.414 174.700 -0.100 0.000 1.040 334 T CA 1.743 63.819 62.100 -0.041 0.000 1.142 334 T CB -0.254 68.576 68.868 -0.064 0.000 0.861 334 T HN 0.107 nan 8.240 nan 0.000 0.456 335 K N 1.210 121.479 120.400 -0.219 0.000 2.057 335 K HA 0.164 4.484 4.320 -0.000 0.000 0.206 335 K C 2.334 178.868 176.600 -0.110 0.000 1.050 335 K CA 1.122 57.175 56.287 -0.390 0.000 0.935 335 K CB -0.807 30.991 32.500 -1.169 0.000 0.715 335 K HN 0.308 nan 8.250 nan 0.000 0.439 336 A N 0.309 123.144 122.820 0.025 0.000 1.841 336 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 336 A C 2.297 179.926 177.584 0.076 0.000 1.199 336 A CA 2.194 54.325 52.037 0.157 0.000 0.621 336 A CB -1.106 18.001 19.000 0.180 0.000 0.835 336 A HN 0.053 nan 8.150 nan 0.000 0.445 337 V N 0.313 120.241 119.914 0.024 0.000 2.370 337 V HA -0.337 3.783 4.120 -0.000 0.000 0.252 337 V C 2.414 178.488 176.094 -0.034 0.000 1.068 337 V CA 2.496 64.783 62.300 -0.023 0.000 1.061 337 V CB -1.034 30.763 31.823 -0.043 0.000 0.656 337 V HN 0.644 nan 8.190 nan 0.000 0.455 338 E N -0.887 119.296 120.200 -0.027 0.000 2.047 338 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 338 E C 2.287 178.866 176.600 -0.035 0.000 0.987 338 E CA 1.711 58.087 56.400 -0.039 0.000 0.799 338 E CB -0.302 29.378 29.700 -0.033 0.000 0.752 338 E HN 0.608 nan 8.360 nan 0.000 0.449 339 C N 0.527 119.869 119.300 0.070 0.000 2.425 339 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 339 C C 2.911 177.898 174.990 -0.005 0.000 1.280 339 C CA 0.156 59.261 59.018 0.144 0.000 1.744 339 C CB -0.846 27.109 27.740 0.357 0.000 1.989 339 C HN 0.608 nan 8.230 nan 0.000 0.491 340 C N 0.305 119.604 119.300 -0.002 0.000 2.453 340 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 340 C C 2.373 177.296 174.990 -0.112 0.000 1.262 340 C CA 1.111 60.106 59.018 -0.038 0.000 1.718 340 C CB -1.285 26.436 27.740 -0.032 0.000 2.031 340 C HN 0.573 nan 8.230 nan 0.000 0.480 341 D N 1.011 121.336 120.400 -0.126 0.000 2.126 341 D HA -0.143 4.497 4.640 -0.000 0.000 0.190 341 D C 2.216 178.377 176.300 -0.232 0.000 1.001 341 D CA 1.319 55.230 54.000 -0.149 0.000 0.841 341 D CB -0.346 40.377 40.800 -0.128 0.000 0.949 341 D HN 0.415 nan 8.370 nan 0.000 0.446 342 K N 0.689 120.845 120.400 -0.405 0.000 1.991 342 K HA -0.064 4.256 4.320 -0.000 0.000 0.212 342 K C 2.175 178.469 176.600 -0.511 0.000 1.049 342 K CA 1.098 56.972 56.287 -0.688 0.000 0.932 342 K CB -0.900 30.530 32.500 -1.783 0.000 0.717 342 K HN 0.113 nan 8.250 nan 0.000 0.441 343 A N 2.016 124.585 122.820 -0.418 0.000 1.896 343 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 343 A C 2.441 179.973 177.584 -0.087 0.000 1.206 343 A CA 2.015 53.983 52.037 -0.114 0.000 0.647 343 A CB -1.025 17.970 19.000 -0.009 0.000 0.828 343 A HN 0.254 nan 8.150 nan 0.000 0.455 344 L N -0.909 120.253 121.223 -0.102 0.000 2.042 344 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 344 L C 2.810 179.639 176.870 -0.069 0.000 1.076 344 L CA 1.171 55.967 54.840 -0.072 0.000 0.749 344 L CB -0.991 41.023 42.059 -0.075 0.000 0.893 344 L HN 0.528 nan 8.230 nan 0.000 0.432 345 G N -0.291 108.448 108.800 -0.100 0.000 2.479 345 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 345 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 345 G C 1.571 176.444 174.900 -0.044 0.000 1.115 345 G CA 0.528 45.582 45.100 -0.077 0.000 0.757 345 G HN 0.219 nan 8.290 nan 0.000 0.560 346 L N -0.577 120.624 121.223 -0.036 0.000 2.187 346 L HA 0.187 4.527 4.340 -0.000 0.000 0.197 346 L C 0.782 177.655 176.870 0.004 0.000 1.090 346 L CA 0.658 55.501 54.840 0.006 0.000 0.781 346 L CB 0.027 42.113 42.059 0.046 0.000 0.956 346 L HN 0.078 nan 8.230 nan 0.000 0.463 347 D N -0.395 120.005 120.400 -0.000 0.000 2.514 347 D HA 0.061 4.701 4.640 -0.000 0.000 0.267 347 D C 1.025 177.318 176.300 -0.011 0.000 1.165 347 D CA -0.024 53.975 54.000 -0.001 0.000 0.958 347 D CB 1.076 41.880 40.800 0.006 0.000 0.992 347 D HN -0.095 nan 8.370 nan 0.000 0.506 348 S N 1.945 117.636 115.700 -0.016 0.000 2.444 348 S HA -0.204 4.266 4.470 -0.000 0.000 0.244 348 S C 1.312 175.902 174.600 -0.016 0.000 1.025 348 S CA 1.493 59.681 58.200 -0.021 0.000 0.995 348 S CB -0.021 63.168 63.200 -0.019 0.000 0.781 348 S HN 0.516 nan 8.310 nan 0.000 0.496 349 A N 1.119 123.934 122.820 -0.009 0.000 2.827 349 A HA 0.359 4.679 4.320 -0.000 0.000 0.300 349 A C 0.213 177.796 177.584 -0.001 0.000 1.237 349 A CA -0.555 51.479 52.037 -0.005 0.000 0.964 349 A CB -0.179 18.820 19.000 -0.002 0.000 1.143 349 A HN 0.463 nan 8.150 nan 0.000 0.554 350 N N 0.986 119.684 118.700 -0.003 0.000 2.442 350 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 350 N C 0.740 176.257 175.510 0.010 0.000 1.138 350 N CA 0.192 53.243 53.050 0.002 0.000 0.956 350 N CB 0.904 39.392 38.487 0.001 0.000 1.067 350 N HN 0.593 nan 8.380 nan 0.000 0.474 351 E N 3.861 124.069 120.200 0.014 0.000 2.007 351 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 351 E C 1.135 177.766 176.600 0.052 0.000 0.999 351 E CA 1.445 57.862 56.400 0.028 0.000 0.811 351 E CB 0.227 29.933 29.700 0.010 0.000 0.762 351 E HN 0.571 nan 8.360 nan 0.000 0.450 352 K N -0.159 120.260 120.400 0.032 0.000 2.044 352 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 352 K C 2.085 178.731 176.600 0.077 0.000 1.049 352 K CA 1.367 57.687 56.287 0.053 0.000 0.927 352 K CB -0.567 31.944 32.500 0.018 0.000 0.713 352 K HN 0.274 nan 8.250 nan 0.000 0.443 353 G N 1.486 110.309 108.800 0.038 0.000 2.628 353 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 353 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 353 G C 1.462 176.363 174.900 0.001 0.000 1.240 353 G CA 1.307 46.418 45.100 0.017 0.000 0.792 353 G HN 0.147 nan 8.290 nan 0.000 0.593 354 L N -1.110 120.110 121.223 -0.005 0.000 2.042 354 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 354 L C 2.606 179.421 176.870 -0.093 0.000 1.076 354 L CA 1.553 56.359 54.840 -0.056 0.000 0.749 354 L CB -0.591 41.450 42.059 -0.030 0.000 0.893 354 L HN 0.303 nan 8.230 nan 0.000 0.432 355 Y N 0.898 121.140 120.300 -0.097 0.000 2.097 355 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 355 Y C 2.843 178.673 175.900 -0.117 0.000 1.152 355 Y CA 1.693 59.752 58.100 -0.069 0.000 1.136 355 Y CB -0.197 38.301 38.460 0.063 0.000 0.975 355 Y HN -0.044 nan 8.280 nan 0.000 0.498 356 R N -0.355 120.198 120.500 0.089 0.000 2.091 356 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 356 R C 2.496 178.732 176.300 -0.108 0.000 1.136 356 R CA 1.828 57.940 56.100 0.019 0.000 0.959 356 R CB -0.390 29.958 30.300 0.080 0.000 0.856 356 R HN 0.300 nan 8.270 nan 0.000 0.437 357 R N 0.036 120.450 120.500 -0.144 0.000 2.127 357 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 357 R C 2.108 178.224 176.300 -0.307 0.000 1.134 357 R CA 1.619 57.613 56.100 -0.176 0.000 0.975 357 R CB -0.359 29.843 30.300 -0.165 0.000 0.865 357 R HN 0.350 nan 8.270 nan 0.000 0.447 358 G N 0.471 108.943 108.800 -0.548 0.000 2.434 358 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.214 358 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.214 358 G C 1.019 175.632 174.900 -0.478 0.000 1.202 358 G CA 0.708 45.227 45.100 -0.967 0.000 0.788 358 G HN 0.402 nan 8.290 nan 0.000 0.539 359 E N 0.788 120.804 120.200 -0.307 0.000 2.086 359 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 359 E C 2.887 179.396 176.600 -0.153 0.000 1.012 359 E CA 1.059 57.409 56.400 -0.083 0.000 0.812 359 E CB -0.268 29.388 29.700 -0.073 0.000 0.743 359 E HN 0.411 nan 8.360 nan 0.000 0.453 360 A N 1.406 124.129 122.820 -0.161 0.000 1.873 360 A HA -0.222 4.097 4.320 -0.000 0.000 0.215 360 A C 2.104 179.534 177.584 -0.256 0.000 1.186 360 A CA 1.298 53.227 52.037 -0.180 0.000 0.616 360 A CB -0.417 18.573 19.000 -0.016 0.000 0.823 360 A HN 0.173 nan 8.150 nan 0.000 0.442 361 Q N -1.149 118.518 119.800 -0.222 0.000 2.170 361 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 361 Q C 2.031 177.849 176.000 -0.303 0.000 0.976 361 Q CA 1.234 56.896 55.803 -0.236 0.000 0.858 361 Q CB -0.293 28.317 28.738 -0.214 0.000 0.907 361 Q HN 0.563 nan 8.270 nan 0.000 0.433 362 L N 0.764 121.840 121.223 -0.245 0.000 2.005 362 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 362 L C 1.952 178.602 176.870 -0.365 0.000 1.072 362 L CA 1.589 56.281 54.840 -0.248 0.000 0.744 362 L CB -0.640 41.403 42.059 -0.026 0.000 0.895 362 L HN 0.175 nan 8.230 nan 0.000 0.433 363 L N -1.119 119.865 121.223 -0.398 0.000 2.447 363 L HA -0.193 4.146 4.340 -0.000 0.000 0.225 363 L C 1.914 178.493 176.870 -0.485 0.000 1.148 363 L CA 0.958 55.471 54.840 -0.546 0.000 0.808 363 L CB -0.369 41.045 42.059 -1.075 0.000 0.928 363 L HN 0.364 nan 8.230 nan 0.000 0.448 364 M N -0.681 118.674 119.600 -0.408 0.000 2.404 364 M HA 0.144 4.624 4.480 -0.000 0.000 0.271 364 M C 0.067 176.146 176.300 -0.369 0.000 1.128 364 M CA -0.037 55.103 55.300 -0.266 0.000 0.982 364 M CB 0.451 32.950 32.600 -0.168 0.000 1.445 364 M HN 0.160 nan 8.290 nan 0.000 0.495 365 N N 0.950 119.283 118.700 -0.611 0.000 2.741 365 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 365 N C -0.641 174.183 175.510 -1.143 0.000 1.112 365 N CA 0.886 53.272 53.050 -1.106 0.000 0.750 365 N CB -1.478 36.639 38.487 -0.617 0.000 1.119 365 N HN 0.549 nan 8.380 nan 0.000 0.561 366 E N -0.279 119.452 120.200 -0.781 0.000 2.280 366 E HA 0.140 4.490 4.350 -0.000 0.000 0.279 366 E C 0.535 176.897 176.600 -0.397 0.000 1.325 366 E CA -0.440 55.684 56.400 -0.460 0.000 1.486 366 E CB -0.201 29.338 29.700 -0.268 0.000 1.466 366 E HN 0.199 nan 8.360 nan 0.000 0.473 367 F N 0.858 120.760 119.950 -0.080 0.000 2.087 367 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 367 F C 2.009 177.800 175.800 -0.015 0.000 1.100 367 F CA 1.299 59.276 58.000 -0.039 0.000 1.226 367 F CB -0.490 38.484 39.000 -0.043 0.000 0.983 367 F HN 0.313 nan 8.300 nan 0.000 0.479 368 E N 0.345 120.630 120.200 0.142 0.000 2.007 368 E HA -0.215 4.135 4.350 -0.000 0.000 0.203 368 E C 2.324 178.942 176.600 0.031 0.000 1.020 368 E CA 1.832 58.279 56.400 0.079 0.000 0.845 368 E CB -0.599 29.130 29.700 0.049 0.000 0.779 368 E HN 0.243 nan 8.360 nan 0.000 0.466 369 S N 1.027 116.717 115.700 -0.018 0.000 2.400 369 S HA -0.300 4.170 4.470 -0.000 0.000 0.234 369 S C 2.077 176.628 174.600 -0.081 0.000 1.049 369 S CA 1.350 59.516 58.200 -0.057 0.000 1.039 369 S CB -0.435 62.713 63.200 -0.087 0.000 0.856 369 S HN 0.439 nan 8.310 nan 0.000 0.465 370 A N 1.491 124.269 122.820 -0.069 0.000 1.898 370 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 370 A C 2.040 179.662 177.584 0.063 0.000 1.181 370 A CA 1.726 53.716 52.037 -0.079 0.000 0.620 370 A CB -0.563 18.442 19.000 0.009 0.000 0.819 370 A HN 0.483 nan 8.150 nan 0.000 0.442 371 K N -0.521 119.968 120.400 0.149 0.000 2.044 371 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 371 K C 2.028 178.710 176.600 0.137 0.000 1.049 371 K CA 1.784 58.187 56.287 0.194 0.000 0.927 371 K CB -0.627 31.948 32.500 0.125 0.000 0.713 371 K HN 0.386 nan 8.250 nan 0.000 0.443 372 G N 1.006 109.833 108.800 0.046 0.000 2.459 372 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 372 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 372 G C 1.030 175.914 174.900 -0.028 0.000 1.183 372 G CA 1.206 46.314 45.100 0.013 0.000 0.776 372 G HN 0.370 nan 8.290 nan 0.000 0.552 373 D N 0.682 121.000 120.400 -0.137 0.000 2.149 373 D HA -0.128 4.511 4.640 -0.000 0.000 0.194 373 D C 2.192 178.359 176.300 -0.220 0.000 1.001 373 D CA 0.903 54.751 54.000 -0.252 0.000 0.849 373 D CB -0.474 40.051 40.800 -0.458 0.000 0.939 373 D HN 0.451 nan 8.370 nan 0.000 0.449 374 F N 1.238 121.177 119.950 -0.018 0.000 2.206 374 F HA -0.029 4.497 4.527 -0.000 0.000 0.298 374 F C 2.508 178.329 175.800 0.036 0.000 1.090 374 F CA 0.624 58.634 58.000 0.016 0.000 1.323 374 F CB -0.157 38.840 39.000 -0.006 0.000 1.028 374 F HN -0.085 nan 8.300 nan 0.000 0.492 375 E N 0.787 121.103 120.200 0.194 0.000 2.038 375 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 375 E C 2.038 178.687 176.600 0.083 0.000 1.000 375 E CA 1.347 57.818 56.400 0.118 0.000 0.803 375 E CB -0.232 29.517 29.700 0.080 0.000 0.750 375 E HN 0.399 nan 8.360 nan 0.000 0.448 376 K N 0.532 120.962 120.400 0.050 0.000 2.211 376 K HA -0.134 4.185 4.320 -0.000 0.000 0.204 376 K C 2.134 178.762 176.600 0.047 0.000 1.047 376 K CA 0.941 57.246 56.287 0.029 0.000 0.935 376 K CB -0.081 32.418 32.500 -0.001 0.000 0.728 376 K HN 0.006 nan 8.250 nan 0.000 0.452 377 V N 1.726 121.689 119.914 0.082 0.000 2.358 377 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 377 V C 2.171 178.326 176.094 0.103 0.000 1.047 377 V CA 1.502 63.872 62.300 0.116 0.000 1.035 377 V CB -0.341 31.622 31.823 0.233 0.000 0.658 377 V HN 0.293 nan 8.190 nan 0.000 0.452 378 L N -0.219 121.070 121.223 0.109 0.000 2.093 378 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 378 L C 2.233 179.133 176.870 0.051 0.000 1.085 378 L CA 1.385 56.273 54.840 0.079 0.000 0.755 378 L CB -0.408 41.698 42.059 0.079 0.000 0.904 378 L HN 0.373 nan 8.230 nan 0.000 0.435 379 E N -0.359 119.868 120.200 0.046 0.000 2.381 379 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 379 E C 0.789 177.403 176.600 0.025 0.000 1.204 379 E CA -0.066 56.352 56.400 0.030 0.000 0.998 379 E CB 0.213 29.928 29.700 0.025 0.000 1.080 379 E HN 0.242 nan 8.360 nan 0.000 0.481 380 V N -0.120 119.811 119.914 0.028 0.000 3.163 380 V HA 0.155 4.275 4.120 -0.000 0.000 0.217 380 V C -0.070 176.034 176.094 0.018 0.000 1.540 380 V CA -0.080 62.232 62.300 0.021 0.000 1.205 380 V CB 1.091 32.927 31.823 0.022 0.000 1.110 380 V HN 0.290 nan 8.190 nan 0.000 0.482 387 A N 1.228 124.176 122.820 0.213 0.000 1.869 387 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 387 A C 2.109 179.672 177.584 -0.034 0.000 1.203 387 A CA 2.429 54.590 52.037 0.206 0.000 0.638 387 A CB -0.708 18.457 19.000 0.274 0.000 0.831 387 A HN 0.620 nan 8.150 nan 0.000 0.450 388 R N -0.978 119.521 120.500 -0.000 0.000 2.083 388 R HA -0.172 4.167 4.340 -0.000 0.000 0.237 388 R C 2.120 178.370 176.300 -0.082 0.000 1.137 388 R CA 1.865 57.945 56.100 -0.034 0.000 0.951 388 R CB -0.509 29.787 30.300 -0.006 0.000 0.851 388 R HN 0.438 nan 8.270 nan 0.000 0.434 389 L N 1.365 122.546 121.223 -0.071 0.000 2.013 389 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 389 L C 2.160 178.935 176.870 -0.159 0.000 1.073 389 L CA 1.864 56.655 54.840 -0.082 0.000 0.753 389 L CB -0.605 41.424 42.059 -0.049 0.000 0.890 389 L HN 0.261 nan 8.230 nan 0.000 0.432 390 Q N -0.377 119.254 119.800 -0.282 0.000 2.170 390 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 390 Q C 2.346 178.037 176.000 -0.515 0.000 0.976 390 Q CA 1.953 57.430 55.803 -0.542 0.000 0.858 390 Q CB -0.396 27.640 28.738 -1.171 0.000 0.907 390 Q HN 0.633 nan 8.270 nan 0.000 0.433 391 I N 0.859 121.201 120.570 -0.380 0.000 2.226 391 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 391 I C 2.446 178.511 176.117 -0.087 0.000 1.100 391 I CA 1.514 62.715 61.300 -0.164 0.000 1.374 391 I CB -0.498 37.469 38.000 -0.056 0.000 1.057 391 I HN 0.176 nan 8.210 nan 0.000 0.413 392 S N 0.550 116.197 115.700 -0.089 0.000 2.402 392 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 392 S C 2.103 176.669 174.600 -0.058 0.000 1.021 392 S CA 0.710 58.876 58.200 -0.057 0.000 0.974 392 S CB -0.292 62.878 63.200 -0.050 0.000 0.800 392 S HN 0.252 nan 8.310 nan 0.000 0.484 393 M N 1.454 121.004 119.600 -0.083 0.000 2.108 393 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 393 M C 2.465 178.762 176.300 -0.004 0.000 1.066 393 M CA 1.100 56.367 55.300 -0.056 0.000 1.107 393 M CB -1.830 30.717 32.600 -0.088 0.000 1.356 393 M HN 0.505 nan 8.290 nan 0.000 0.406 394 C N 0.196 119.511 119.300 0.026 0.000 2.413 394 C HA -0.206 4.254 4.460 -0.000 0.000 0.278 394 C C 2.674 177.675 174.990 0.018 0.000 1.224 394 C CA 0.896 60.010 59.018 0.160 0.000 1.732 394 C CB -1.365 26.492 27.740 0.196 0.000 2.050 394 C HN 0.576 nan 8.230 nan 0.000 0.463 395 Q N 0.793 120.581 119.800 -0.020 0.000 2.096 395 Q HA -0.289 4.051 4.340 -0.000 0.000 0.208 395 Q C 2.314 178.233 176.000 -0.134 0.000 0.993 395 Q CA 1.955 57.713 55.803 -0.076 0.000 0.862 395 Q CB -0.359 28.353 28.738 -0.042 0.000 0.915 395 Q HN 0.684 nan 8.270 nan 0.000 0.416 396 K N 1.255 121.596 120.400 -0.099 0.000 2.009 396 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 396 K C 1.881 178.390 176.600 -0.151 0.000 1.049 396 K CA 1.530 57.758 56.287 -0.098 0.000 0.929 396 K CB 0.042 32.507 32.500 -0.059 0.000 0.714 396 K HN 0.030 nan 8.250 nan 0.000 0.440 397 K N -0.245 120.050 120.400 -0.176 0.000 2.211 397 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 397 K C 2.033 178.166 176.600 -0.778 0.000 1.050 397 K CA 0.907 57.046 56.287 -0.246 0.000 0.945 397 K CB 0.001 32.542 32.500 0.068 0.000 0.732 397 K HN 0.221 nan 8.250 nan 0.000 0.451 398 A N 1.826 123.985 122.820 -1.102 0.000 1.898 398 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 398 A C 1.813 179.123 177.584 -0.457 0.000 1.181 398 A CA 1.305 52.602 52.037 -1.232 0.000 0.620 398 A CB -0.168 18.403 19.000 -0.716 0.000 0.819 398 A HN 0.148 nan 8.150 nan 0.000 0.442 399 K N -0.103 120.121 120.400 -0.292 0.000 2.002 399 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 399 K C 1.952 178.479 176.600 -0.122 0.000 1.048 399 K CA 1.679 57.873 56.287 -0.155 0.000 0.930 399 K CB -0.297 32.135 32.500 -0.114 0.000 0.714 399 K HN 0.609 nan 8.250 nan 0.000 0.438 400 E N -0.019 120.108 120.200 -0.122 0.000 2.097 400 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 400 E C 2.075 178.648 176.600 -0.045 0.000 1.000 400 E CA 1.515 57.874 56.400 -0.068 0.000 0.804 400 E CB -0.260 29.414 29.700 -0.044 0.000 0.740 400 E HN 0.389 nan 8.360 nan 0.000 0.454 401 H N 0.913 119.897 119.070 -0.143 0.000 2.387 401 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 401 H C 1.777 177.092 175.328 -0.022 0.000 1.090 401 H CA 1.651 57.671 56.048 -0.046 0.000 1.332 401 H CB 0.149 29.908 29.762 -0.004 0.000 1.386 401 H HN 0.057 nan 8.280 nan 0.000 0.516 402 N N 0.090 118.744 118.700 -0.077 0.000 2.376 402 N HA -0.087 4.652 4.740 -0.000 0.000 0.177 402 N C 1.555 177.005 175.510 -0.100 0.000 1.024 402 N CA 0.791 53.787 53.050 -0.089 0.000 0.893 402 N CB 0.099 38.569 38.487 -0.027 0.000 0.980 402 N HN 0.594 nan 8.380 nan 0.000 0.439 403 E N 1.237 121.386 120.200 -0.085 0.000 2.017 403 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 403 E C 2.013 178.568 176.600 -0.076 0.000 0.997 403 E CA 0.884 57.244 56.400 -0.066 0.000 0.804 403 E CB -0.037 29.631 29.700 -0.052 0.000 0.757 403 E HN 0.257 nan 8.360 nan 0.000 0.448 404 R N 0.800 121.240 120.500 -0.099 0.000 2.103 404 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 404 R C 1.986 178.216 176.300 -0.117 0.000 1.142 404 R CA 1.587 57.625 56.100 -0.103 0.000 0.960 404 R CB -0.323 29.905 30.300 -0.120 0.000 0.858 404 R HN 0.202 nan 8.270 nan 0.000 0.439 405 D N -0.047 120.237 120.400 -0.194 0.000 2.117 405 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 405 D C 2.019 178.301 176.300 -0.030 0.000 0.987 405 D CA 1.134 55.057 54.000 -0.128 0.000 0.829 405 D CB -0.066 40.638 40.800 -0.160 0.000 0.961 405 D HN 0.184 nan 8.370 nan 0.000 0.460 406 R N 0.113 120.584 120.500 -0.048 0.000 2.092 406 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 406 R C 2.361 178.676 176.300 0.024 0.000 1.119 406 R CA 0.603 56.687 56.100 -0.027 0.000 0.970 406 R CB -0.035 30.232 30.300 -0.055 0.000 0.864 406 R HN 0.091 nan 8.270 nan 0.000 0.440 407 R N 1.101 121.604 120.500 0.005 0.000 2.080 407 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 407 R C 2.201 178.526 176.300 0.041 0.000 1.137 407 R CA 1.557 57.667 56.100 0.016 0.000 0.943 407 R CB -0.287 30.011 30.300 -0.003 0.000 0.846 407 R HN 0.138 nan 8.270 nan 0.000 0.431 408 I N -0.209 120.384 120.570 0.037 0.000 2.069 408 I HA -0.373 3.797 4.170 -0.000 0.000 0.237 408 I C 2.282 178.448 176.117 0.081 0.000 1.053 408 I CA 1.843 63.169 61.300 0.044 0.000 1.311 408 I CB -0.689 37.330 38.000 0.032 0.000 1.030 408 I HN 0.314 nan 8.210 nan 0.000 0.398 409 Y N 1.544 121.832 120.300 -0.019 0.000 2.132 409 Y HA -0.411 4.139 4.550 -0.000 0.000 0.280 409 Y C 2.514 178.408 175.900 -0.010 0.000 1.193 409 Y CA 2.017 60.110 58.100 -0.012 0.000 1.157 409 Y CB -0.237 38.215 38.460 -0.012 0.000 0.966 409 Y HN 0.207 nan 8.280 nan 0.000 0.511 410 A N 0.480 123.459 122.820 0.264 0.000 1.855 410 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 410 A C 2.059 179.679 177.584 0.061 0.000 1.191 410 A CA 1.813 53.949 52.037 0.165 0.000 0.613 410 A CB -0.831 18.233 19.000 0.107 0.000 0.829 410 A HN 0.629 nan 8.150 nan 0.000 0.442 411 N N -0.398 118.325 118.700 0.039 0.000 2.166 411 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 411 N C 0.906 176.404 175.510 -0.020 0.000 1.019 411 N CA 0.848 53.903 53.050 0.008 0.000 0.856 411 N CB -0.425 38.066 38.487 0.008 0.000 0.993 411 N HN 0.336 nan 8.380 nan 0.000 0.426 412 M N 0.000 119.573 119.600 -0.046 0.000 2.572 412 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 412 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 412 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 412 M HN 0.000 nan 8.290 nan 0.000 0.411