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 1v7m_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IRSKVNNHAI HYAESVKGRF TVSRDDSKSS VYLQMNSLRA EDTGIYYcSG DATA SEQUENCE WSFLYWGQGT LVTVSAAKTT PPSVYPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.526 176.600 -0.124 0.000 1.382 1 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 1 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 2 V N 3.958 123.711 119.914 -0.268 0.000 2.644 2 V HA 0.087 4.207 4.120 0.000 0.000 0.305 2 V C -0.452 175.505 176.094 -0.230 0.000 1.053 2 V CA 1.011 63.070 62.300 -0.402 0.000 1.186 2 V CB 0.618 31.759 31.823 -1.138 0.000 0.895 2 V HN 0.556 nan 8.190 nan 0.000 0.490 3 K N 5.881 126.216 120.400 -0.109 0.000 2.345 3 K HA 0.700 5.020 4.320 0.000 0.000 0.255 3 K C -1.389 175.213 176.600 0.003 0.000 0.934 3 K CA -0.465 55.800 56.287 -0.037 0.000 0.801 3 K CB 1.738 34.234 32.500 -0.005 0.000 1.137 3 K HN 0.694 nan 8.250 nan 0.000 0.424 4 L N 2.569 123.805 121.223 0.021 0.000 2.381 4 L HA 0.476 4.816 4.340 0.000 0.000 0.274 4 L C -0.866 176.037 176.870 0.055 0.000 0.988 4 L CA -0.616 54.251 54.840 0.044 0.000 0.824 4 L CB 2.099 44.186 42.059 0.048 0.000 1.263 4 L HN 0.600 nan 8.230 nan 0.000 0.410 5 E N 3.324 123.550 120.200 0.043 0.000 2.218 5 E HA 0.265 4.616 4.350 0.000 0.000 0.263 5 E C -1.062 175.581 176.600 0.072 0.000 0.879 5 E CA -0.626 55.809 56.400 0.058 0.000 0.762 5 E CB 1.435 31.159 29.700 0.040 0.000 1.166 5 E HN 0.503 nan 8.360 nan 0.000 0.415 6 E N 2.367 122.632 120.200 0.108 0.000 2.319 6 E HA 0.432 4.782 4.350 0.000 0.000 0.268 6 E C -0.515 176.148 176.600 0.105 0.000 1.050 6 E CA -0.680 55.813 56.400 0.154 0.000 0.878 6 E CB 1.700 31.534 29.700 0.223 0.000 1.066 6 E HN 0.399 nan 8.360 nan 0.000 0.406 7 S N -0.855 114.907 115.700 0.105 0.000 2.596 7 S HA 0.655 5.125 4.470 0.000 0.000 0.270 7 S C 0.392 175.011 174.600 0.032 0.000 1.155 7 S CA -0.139 58.092 58.200 0.052 0.000 0.827 7 S CB 1.608 64.834 63.200 0.042 0.000 1.130 7 S HN 1.055 nan 8.310 nan 0.000 0.467 8 G N -0.216 108.576 108.800 -0.014 0.000 2.192 8 G HA2 0.139 4.099 3.960 0.000 0.000 0.193 8 G HA3 0.139 4.099 3.960 0.000 0.000 0.193 8 G C 0.557 175.399 174.900 -0.097 0.000 0.999 8 G CA 0.116 45.183 45.100 -0.054 0.000 0.659 8 G HN 1.471 nan 8.290 nan 0.000 0.503 9 G N -1.060 107.689 108.800 -0.084 0.000 2.642 9 G HA2 0.946 4.906 3.960 0.000 0.000 0.291 9 G HA3 0.946 4.906 3.960 0.000 0.000 0.291 9 G C 0.717 175.564 174.900 -0.088 0.000 1.345 9 G CA 0.765 45.803 45.100 -0.105 0.000 1.043 9 G HN 1.889 nan 8.290 nan 0.000 0.528 10 G N -1.740 107.010 108.800 -0.084 0.000 2.384 10 G HA2 0.125 4.085 3.960 0.000 0.000 0.204 10 G HA3 0.125 4.085 3.960 0.000 0.000 0.204 10 G C -0.411 174.453 174.900 -0.059 0.000 1.237 10 G CA -0.309 44.745 45.100 -0.077 0.000 1.060 10 G HN 1.189 nan 8.290 nan 0.000 0.514 11 L N 0.546 121.746 121.223 -0.038 0.000 2.601 11 L HA 0.410 4.750 4.340 0.000 0.000 0.277 11 L C 0.484 177.355 176.870 0.001 0.000 1.219 11 L CA 0.393 55.239 54.840 0.011 0.000 0.915 11 L CB 0.281 42.372 42.059 0.053 0.000 1.160 11 L HN 1.038 nan 8.230 nan 0.000 0.494 12 V N 2.675 122.598 119.914 0.015 0.000 2.733 12 V HA 0.332 4.453 4.120 0.000 0.000 0.306 12 V C -0.294 175.819 176.094 0.032 0.000 1.084 12 V CA -1.039 61.263 62.300 0.004 0.000 0.905 12 V CB 1.364 33.169 31.823 -0.030 0.000 1.010 12 V HN 0.721 nan 8.190 nan 0.000 0.424 13 Q N 2.979 122.796 119.800 0.028 0.000 2.349 13 Q HA 0.205 4.546 4.340 0.000 0.000 0.287 13 Q C -2.354 173.664 176.000 0.029 0.000 1.044 13 Q CA -1.104 54.718 55.803 0.032 0.000 0.918 13 Q CB 1.218 29.968 28.738 0.019 0.000 1.242 13 Q HN 0.563 nan 8.270 nan 0.000 0.405 14 P HA -0.004 nan 4.420 nan 0.000 0.266 14 P C 0.233 177.547 177.300 0.023 0.000 1.195 14 P CA 1.077 64.197 63.100 0.034 0.000 0.768 14 P CB 0.425 32.144 31.700 0.033 0.000 0.838 15 G N 1.560 110.375 108.800 0.024 0.000 2.212 15 G HA2 -0.213 3.747 3.960 0.000 0.000 0.266 15 G HA3 -0.213 3.747 3.960 0.000 0.000 0.266 15 G C 0.735 175.641 174.900 0.010 0.000 0.978 15 G CA 0.115 45.224 45.100 0.016 0.000 0.632 15 G HN 0.885 nan 8.290 nan 0.000 0.537 16 G N -0.240 108.565 108.800 0.008 0.000 2.525 16 G HA2 0.651 4.611 3.960 0.000 0.000 0.276 16 G HA3 0.651 4.611 3.960 0.000 0.000 0.276 16 G C 0.382 175.273 174.900 -0.016 0.000 1.388 16 G CA 1.073 46.169 45.100 -0.006 0.000 1.050 16 G HN 1.816 nan 8.290 nan 0.000 0.520 17 S N -1.987 113.688 115.700 -0.042 0.000 2.569 17 S HA 0.736 5.206 4.470 0.000 0.000 0.280 17 S C -0.698 173.837 174.600 -0.108 0.000 1.111 17 S CA -0.686 57.470 58.200 -0.073 0.000 0.887 17 S CB 1.990 65.150 63.200 -0.067 0.000 1.095 17 S HN 1.288 nan 8.310 nan 0.000 0.476 18 M N 2.236 121.737 119.600 -0.165 0.000 2.346 18 M HA 0.442 4.923 4.480 0.000 0.000 0.287 18 M C -2.177 173.970 176.300 -0.255 0.000 1.100 18 M CA -0.409 54.776 55.300 -0.190 0.000 0.950 18 M CB 1.853 34.331 32.600 -0.202 0.000 1.815 18 M HN 0.928 nan 8.290 nan 0.000 0.497 19 K N 5.532 125.804 120.400 -0.214 0.000 2.159 19 K HA 0.676 4.996 4.320 0.000 0.000 0.266 19 K C -1.912 174.559 176.600 -0.215 0.000 0.975 19 K CA -0.596 55.553 56.287 -0.231 0.000 0.865 19 K CB 1.281 33.671 32.500 -0.183 0.000 1.087 19 K HN 0.893 nan 8.250 nan 0.000 0.446 20 L N 2.487 123.546 121.223 -0.273 0.000 2.309 20 L HA 0.347 4.687 4.340 0.000 0.000 0.282 20 L C -0.053 176.873 176.870 0.093 0.000 1.036 20 L CA -0.770 53.963 54.840 -0.178 0.000 0.806 20 L CB 1.935 43.733 42.059 -0.435 0.000 1.220 20 L HN 0.678 nan 8.230 nan 0.000 0.429 21 S N 0.709 116.542 115.700 0.222 0.000 2.664 21 S HA 0.576 5.046 4.470 0.000 0.000 0.304 21 S C -1.044 173.755 174.600 0.330 0.000 1.099 21 S CA -0.541 57.883 58.200 0.372 0.000 1.003 21 S CB 2.072 65.460 63.200 0.313 0.000 1.092 21 S HN 0.712 nan 8.310 nan 0.000 0.525 22 c N 2.277 120.982 118.600 0.174 0.000 2.516 22 c HA 0.793 5.363 4.570 0.000 0.000 0.338 22 c C -0.326 173.706 174.090 -0.097 0.000 1.132 22 c CA -0.482 55.876 56.329 0.049 0.000 1.310 22 c CB -0.408 42.079 42.510 -0.038 0.000 1.898 22 c HN 0.955 nan 8.230 nan 0.000 0.452 23 A N 4.423 127.205 122.820 -0.064 0.000 2.274 23 A HA 0.820 5.140 4.320 0.000 0.000 0.309 23 A C 0.104 177.630 177.584 -0.098 0.000 1.226 23 A CA 0.115 52.079 52.037 -0.121 0.000 0.853 23 A CB 0.638 19.603 19.000 -0.059 0.000 1.146 23 A HN 1.867 nan 8.150 nan 0.000 0.518 24 A N 2.411 125.124 122.820 -0.179 0.000 2.318 24 A HA 0.778 5.098 4.320 0.000 0.000 0.324 24 A C 0.203 177.801 177.584 0.023 0.000 1.170 24 A CA 0.078 52.134 52.037 0.032 0.000 0.810 24 A CB 0.763 19.932 19.000 0.281 0.000 1.198 24 A HN 1.943 nan 8.150 nan 0.000 0.484 25 S N 0.984 116.751 115.700 0.113 0.000 2.570 25 S HA 0.731 5.201 4.470 0.000 0.000 0.286 25 S C 0.466 175.163 174.600 0.162 0.000 1.099 25 S CA 0.233 58.483 58.200 0.085 0.000 0.913 25 S CB 1.437 64.653 63.200 0.026 0.000 1.085 25 S HN 2.627 nan 8.310 nan 0.000 0.480 26 G N 0.738 109.614 108.800 0.126 0.000 2.141 26 G HA2 -0.053 3.907 3.960 0.000 0.000 0.242 26 G HA3 -0.053 3.907 3.960 0.000 0.000 0.242 26 G C -0.296 174.726 174.900 0.203 0.000 0.982 26 G CA 0.471 45.636 45.100 0.108 0.000 0.662 26 G HN 1.965 nan 8.290 nan 0.000 0.527 27 F N -1.683 118.234 119.950 -0.055 0.000 2.745 27 F HA 0.794 5.321 4.527 0.000 0.000 0.316 27 F C -0.235 175.601 175.800 0.059 0.000 1.155 27 F CA -1.485 56.494 58.000 -0.035 0.000 0.937 27 F CB 0.884 39.828 39.000 -0.095 0.000 1.361 27 F HN 0.501 nan 8.300 nan 0.000 0.472 28 T N 1.296 115.732 114.554 -0.196 0.000 2.739 28 T HA 0.215 4.565 4.350 0.000 0.000 0.298 28 T C 0.505 174.942 174.700 -0.438 0.000 0.929 28 T CA -0.221 61.738 62.100 -0.235 0.000 1.014 28 T CB -0.513 68.333 68.868 -0.037 0.000 0.914 28 T HN 0.632 nan 8.240 nan 0.000 0.509 29 F N 4.538 124.128 119.950 -0.600 0.000 2.134 29 F HA -0.023 4.505 4.527 0.000 0.000 0.299 29 F C 2.467 178.156 175.800 -0.185 0.000 1.097 29 F CA 1.926 59.584 58.000 -0.570 0.000 1.264 29 F CB -0.405 38.372 39.000 -0.371 0.000 1.001 29 F HN 0.724 nan 8.300 nan 0.000 0.479 30 S N -1.161 114.461 115.700 -0.131 0.000 2.584 30 S HA -0.134 4.336 4.470 0.000 0.000 0.240 30 S C 1.305 175.846 174.600 -0.100 0.000 0.975 30 S CA 1.144 59.279 58.200 -0.109 0.000 0.949 30 S CB -0.556 62.652 63.200 0.014 0.000 0.761 30 S HN 0.427 nan 8.310 nan 0.000 0.536 31 D N 1.393 121.746 120.400 -0.079 0.000 2.388 31 D HA 0.382 5.022 4.640 0.000 0.000 0.208 31 D C 0.648 176.940 176.300 -0.014 0.000 1.035 31 D CA 0.402 54.426 54.000 0.039 0.000 0.875 31 D CB 0.441 41.383 40.800 0.238 0.000 0.984 31 D HN 0.549 nan 8.370 nan 0.000 0.508 32 A N 0.688 123.511 122.820 0.006 0.000 2.328 32 A HA 0.378 4.698 4.320 0.000 0.000 0.284 32 A C -0.500 177.078 177.584 -0.010 0.000 1.160 32 A CA -0.507 51.575 52.037 0.073 0.000 0.818 32 A CB 0.237 19.555 19.000 0.531 0.000 1.087 32 A HN -0.011 nan 8.150 nan 0.000 0.504 33 W N 2.044 123.117 121.300 -0.378 0.000 2.190 33 W HA 0.454 5.114 4.660 0.000 0.000 0.330 33 W C 0.141 176.507 176.519 -0.254 0.000 1.299 33 W CA -0.676 56.492 57.345 -0.295 0.000 1.215 33 W CB -0.007 29.267 29.460 -0.309 0.000 1.147 33 W HN 0.374 nan 8.180 nan 0.000 0.563 34 M N 2.107 121.698 119.600 -0.015 0.000 2.664 34 M HA 0.394 4.874 4.480 0.000 0.000 0.314 34 M C -1.012 175.191 176.300 -0.161 0.000 1.200 34 M CA -0.877 54.350 55.300 -0.123 0.000 0.916 34 M CB 1.825 34.363 32.600 -0.103 0.000 1.717 34 M HN 0.332 nan 8.290 nan 0.000 0.470 35 D N -0.281 119.934 120.400 -0.308 0.000 2.661 35 D HA 0.556 5.196 4.640 0.000 0.000 0.228 35 D C -1.769 174.372 176.300 -0.264 0.000 1.210 35 D CA -0.126 53.766 54.000 -0.179 0.000 0.826 35 D CB 1.748 42.355 40.800 -0.321 0.000 1.542 35 D HN 0.422 nan 8.370 nan 0.000 0.447 36 W N 1.273 122.563 121.300 -0.018 0.000 2.532 36 W HA 0.671 5.331 4.660 0.000 0.000 0.321 36 W C -1.022 175.536 176.519 0.065 0.000 1.037 36 W CA -0.626 56.746 57.345 0.045 0.000 1.220 36 W CB 1.642 31.144 29.460 0.070 0.000 1.361 36 W HN 0.023 nan 8.180 nan 0.000 0.468 37 V N 4.611 124.785 119.914 0.434 0.000 2.760 37 V HA 0.610 4.730 4.120 0.000 0.000 0.309 37 V C -0.301 176.036 176.094 0.405 0.000 1.077 37 V CA -1.226 61.328 62.300 0.423 0.000 0.910 37 V CB 1.846 34.007 31.823 0.564 0.000 1.008 37 V HN 0.555 nan 8.190 nan 0.000 0.424 38 R N 3.874 124.483 120.500 0.182 0.000 2.795 38 R HA 0.759 5.099 4.340 0.000 0.000 0.275 38 R C -1.578 174.739 176.300 0.029 0.000 0.981 38 R CA -0.719 55.301 56.100 -0.133 0.000 0.917 38 R CB 2.749 32.553 30.300 -0.827 0.000 1.202 38 R HN 0.784 nan 8.270 nan 0.000 0.469 39 Q N 1.588 121.392 119.800 0.006 0.000 2.331 39 Q HA 0.463 4.803 4.340 0.000 0.000 0.272 39 Q C -1.821 174.213 176.000 0.057 0.000 1.062 39 Q CA -0.578 55.286 55.803 0.101 0.000 0.806 39 Q CB 2.289 31.179 28.738 0.252 0.000 1.312 39 Q HN 0.912 nan 8.270 nan 0.000 0.431 40 S N 1.849 117.589 115.700 0.066 0.000 2.550 40 S HA 0.501 4.972 4.470 0.000 0.000 0.270 40 S C -2.517 172.121 174.600 0.062 0.000 1.145 40 S CA -1.102 57.135 58.200 0.061 0.000 0.852 40 S CB 1.595 64.830 63.200 0.057 0.000 1.119 40 S HN 0.530 nan 8.310 nan 0.000 0.465 41 P HA -0.018 nan 4.420 nan 0.000 0.218 41 P C 0.248 177.578 177.300 0.049 0.000 1.149 41 P CA 1.158 64.290 63.100 0.054 0.000 0.817 41 P CB -0.106 31.627 31.700 0.055 0.000 0.785 42 E N -0.880 119.351 120.200 0.051 0.000 2.394 42 E HA 0.154 4.504 4.350 0.000 0.000 0.191 42 E C 0.975 177.602 176.600 0.045 0.000 1.044 42 E CA 0.125 56.553 56.400 0.046 0.000 0.939 42 E CB 0.012 29.740 29.700 0.047 0.000 1.089 42 E HN 0.197 nan 8.360 nan 0.000 0.456 43 K N -1.030 119.399 120.400 0.049 0.000 2.504 43 K HA 0.094 4.414 4.320 0.000 0.000 0.189 43 K C 0.910 177.545 176.600 0.057 0.000 1.803 43 K CA 0.302 56.620 56.287 0.051 0.000 1.040 43 K CB 0.957 33.489 32.500 0.053 0.000 1.587 43 K HN 0.237 nan 8.250 nan 0.000 0.584 44 G N 2.475 111.309 108.800 0.057 0.000 2.627 44 G HA2 -0.320 3.640 3.960 0.000 0.000 0.312 44 G HA3 -0.320 3.640 3.960 0.000 0.000 0.312 44 G C -0.439 174.513 174.900 0.086 0.000 1.299 44 G CA -0.015 45.122 45.100 0.063 0.000 0.989 44 G HN 0.034 nan 8.290 nan 0.000 0.547 45 L N 2.417 123.695 121.223 0.092 0.000 2.369 45 L HA 0.421 4.761 4.340 0.000 0.000 0.279 45 L C 0.814 177.775 176.870 0.152 0.000 1.108 45 L CA 0.381 55.303 54.840 0.137 0.000 0.852 45 L CB 0.280 42.412 42.059 0.121 0.000 1.169 45 L HN 0.717 nan 8.230 nan 0.000 0.452 46 E N 2.881 123.188 120.200 0.177 0.000 2.185 46 E HA 0.204 4.554 4.350 0.000 0.000 0.261 46 E C -1.059 175.712 176.600 0.285 0.000 0.879 46 E CA -0.940 55.583 56.400 0.205 0.000 0.756 46 E CB 0.801 30.587 29.700 0.143 0.000 1.152 46 E HN 0.445 nan 8.360 nan 0.000 0.416 47 W N 4.674 126.076 121.300 0.170 0.000 2.223 47 W HA 0.145 4.805 4.660 0.000 0.000 0.334 47 W C -0.338 176.333 176.519 0.253 0.000 1.334 47 W CA 0.074 57.563 57.345 0.241 0.000 1.246 47 W CB 0.944 30.536 29.460 0.220 0.000 1.184 47 W HN 0.439 nan 8.180 nan 0.000 0.563 48 V N 4.851 124.460 119.914 -0.508 0.000 2.806 48 V HA 0.451 4.572 4.120 0.000 0.000 0.239 48 V C 0.666 176.287 176.094 -0.789 0.000 1.113 48 V CA 0.879 62.945 62.300 -0.390 0.000 1.137 48 V CB -0.379 31.477 31.823 0.054 0.000 0.865 48 V HN 0.771 nan 8.190 nan 0.000 0.482 49 A N -0.180 122.058 122.820 -0.970 0.000 2.583 49 A HA 0.591 4.911 4.320 0.000 0.000 0.298 49 A C -1.162 176.392 177.584 -0.051 0.000 1.055 49 A CA -0.419 51.316 52.037 -0.505 0.000 0.714 49 A CB 1.286 20.314 19.000 0.048 0.000 1.277 49 A HN 0.142 nan 8.150 nan 0.000 0.406 50 E N 1.816 122.191 120.200 0.293 0.000 2.176 50 E HA 0.643 4.993 4.350 0.000 0.000 0.267 50 E C -1.663 175.004 176.600 0.112 0.000 0.893 50 E CA -0.503 56.096 56.400 0.332 0.000 0.761 50 E CB 1.434 31.433 29.700 0.499 0.000 1.133 50 E HN 0.684 nan 8.360 nan 0.000 0.409 51 I N 4.552 125.135 120.570 0.023 0.000 2.418 51 I HA 0.376 4.546 4.170 0.000 0.000 0.287 51 I C -0.183 175.820 176.117 -0.190 0.000 1.008 51 I CA -0.629 60.627 61.300 -0.073 0.000 1.104 51 I CB 0.790 38.768 38.000 -0.037 0.000 1.264 51 I HN 0.524 nan 8.210 nan 0.000 0.438 52 R N 4.157 124.428 120.500 -0.382 0.000 2.649 52 R HA 0.361 4.701 4.340 0.000 0.000 0.270 52 R C 0.353 176.456 176.300 -0.328 0.000 1.105 52 R CA -0.454 55.164 56.100 -0.804 0.000 1.193 52 R CB 0.643 30.219 30.300 -1.207 0.000 1.120 52 R HN 0.752 nan 8.270 nan 0.000 0.561 53 S N 0.199 115.708 115.700 -0.318 0.000 2.608 53 S HA 0.027 4.497 4.470 0.000 0.000 0.261 53 S C 1.081 175.511 174.600 -0.282 0.000 1.314 53 S CA -0.595 57.548 58.200 -0.095 0.000 0.992 53 S CB 1.066 64.274 63.200 0.013 0.000 0.935 53 S HN 0.645 nan 8.310 nan 0.000 0.564 54 K N 0.392 120.519 120.400 -0.455 0.000 2.074 54 K HA -0.122 4.199 4.320 0.000 0.000 0.209 54 K C 1.760 178.138 176.600 -0.371 0.000 1.048 54 K CA 1.963 57.808 56.287 -0.737 0.000 0.926 54 K CB -1.112 31.164 32.500 -0.373 0.000 0.713 54 K HN 0.587 nan 8.250 nan 0.000 0.444 55 V N 0.958 120.756 119.914 -0.193 0.000 2.392 55 V HA -0.203 3.917 4.120 0.000 0.000 0.249 55 V C 1.111 177.154 176.094 -0.086 0.000 1.059 55 V CA 1.837 64.078 62.300 -0.098 0.000 1.051 55 V CB -0.641 31.166 31.823 -0.027 0.000 0.658 55 V HN 0.336 nan 8.190 nan 0.000 0.455 56 N N 1.168 119.802 118.700 -0.111 0.000 2.378 56 N HA 0.110 4.850 4.740 0.000 0.000 0.243 56 N C 0.117 175.505 175.510 -0.203 0.000 1.137 56 N CA 0.165 53.138 53.050 -0.128 0.000 0.862 56 N CB 0.065 38.473 38.487 -0.132 0.000 1.116 56 N HN 0.571 nan 8.380 nan 0.000 0.499 57 N N 0.243 118.824 118.700 -0.198 0.000 2.863 57 N HA -0.234 4.506 4.740 0.000 0.000 0.245 57 N C -0.493 174.963 175.510 -0.089 0.000 1.001 57 N CA 0.841 53.800 53.050 -0.152 0.000 0.901 57 N CB -1.674 36.757 38.487 -0.094 0.000 1.124 57 N HN 0.648 nan 8.380 nan 0.000 0.582 58 H N -1.597 117.369 119.070 -0.172 0.000 2.862 58 H HA -0.161 4.395 4.556 0.000 0.000 0.290 58 H C 0.804 176.021 175.328 -0.184 0.000 1.211 58 H CA 0.339 56.284 56.048 -0.172 0.000 1.140 58 H CB -1.310 28.395 29.762 -0.095 0.000 1.341 58 H HN 0.623 nan 8.280 nan 0.000 0.392 59 A N 0.826 123.567 122.820 -0.130 0.000 2.498 59 A HA 0.429 4.749 4.320 0.000 0.000 0.239 59 A C 0.562 178.064 177.584 -0.137 0.000 1.068 59 A CA 0.323 52.274 52.037 -0.143 0.000 0.766 59 A CB 0.370 19.278 19.000 -0.153 0.000 1.003 59 A HN 0.377 nan 8.150 nan 0.000 0.497 60 I N 1.999 122.453 120.570 -0.194 0.000 2.530 60 I HA 0.420 4.590 4.170 0.000 0.000 0.297 60 I C -0.231 175.660 176.117 -0.376 0.000 1.011 60 I CA -0.317 60.839 61.300 -0.239 0.000 1.107 60 I CB 1.760 39.578 38.000 -0.303 0.000 1.285 60 I HN 0.723 nan 8.210 nan 0.000 0.436 61 H N 4.756 123.687 119.070 -0.231 0.000 2.851 61 H HA 0.457 5.013 4.556 0.000 0.000 0.372 61 H C -1.676 173.593 175.328 -0.098 0.000 1.158 61 H CA -0.649 55.383 56.048 -0.026 0.000 1.159 61 H CB 2.568 32.508 29.762 0.296 0.000 1.757 61 H HN 0.341 nan 8.280 nan 0.000 0.546 62 Y N -0.199 120.313 120.300 0.353 0.000 2.477 62 Y HA 0.422 4.972 4.550 0.000 0.000 0.347 62 Y C 0.273 176.273 175.900 0.167 0.000 0.981 62 Y CA -0.873 57.275 58.100 0.080 0.000 1.033 62 Y CB 1.731 40.226 38.460 0.058 0.000 1.245 62 Y HN 0.779 nan 8.280 nan 0.000 0.455 63 A N 2.156 125.049 122.820 0.122 0.000 2.561 63 A HA 0.043 4.363 4.320 0.000 0.000 0.234 63 A C 1.506 179.191 177.584 0.168 0.000 1.055 63 A CA -0.057 52.123 52.037 0.237 0.000 0.756 63 A CB 0.277 19.341 19.000 0.106 0.000 0.986 63 A HN 0.885 nan 8.150 nan 0.000 0.505 64 E N 1.241 121.541 120.200 0.167 0.000 2.118 64 E HA -0.164 4.186 4.350 0.000 0.000 0.195 64 E C 2.059 178.665 176.600 0.009 0.000 0.992 64 E CA 1.866 58.321 56.400 0.093 0.000 0.804 64 E CB -0.148 29.606 29.700 0.089 0.000 0.741 64 E HN 0.848 nan 8.360 nan 0.000 0.458 65 S N -0.975 114.718 115.700 -0.012 0.000 2.650 65 S HA 0.067 4.537 4.470 0.000 0.000 0.219 65 S C 1.456 175.931 174.600 -0.208 0.000 0.960 65 S CA 0.078 58.231 58.200 -0.078 0.000 0.925 65 S CB 0.637 63.811 63.200 -0.044 0.000 0.775 65 S HN 0.012 nan 8.310 nan 0.000 0.525 66 V N 0.254 120.021 119.914 -0.244 0.000 3.451 66 V HA 0.273 4.393 4.120 0.000 0.000 0.288 66 V C 0.737 176.575 176.094 -0.426 0.000 1.502 66 V CA -0.298 61.699 62.300 -0.505 0.000 1.026 66 V CB 0.325 31.880 31.823 -0.446 0.000 0.840 66 V HN 0.353 nan 8.190 nan 0.000 0.437 67 K N 1.691 121.941 120.400 -0.251 0.000 2.453 67 K HA 0.142 4.462 4.320 0.000 0.000 0.280 67 K C 1.195 177.658 176.600 -0.230 0.000 1.045 67 K CA 1.214 57.359 56.287 -0.236 0.000 1.059 67 K CB 0.163 32.628 32.500 -0.059 0.000 0.901 67 K HN 0.536 nan 8.250 nan 0.000 0.475 68 G N 4.298 112.935 108.800 -0.271 0.000 2.148 68 G HA2 -0.302 3.659 3.960 0.000 0.000 0.254 68 G HA3 -0.302 3.659 3.960 0.000 0.000 0.254 68 G C 0.770 175.579 174.900 -0.150 0.000 0.981 68 G CA 0.680 45.677 45.100 -0.172 0.000 0.670 68 G HN 0.765 nan 8.290 nan 0.000 0.528 69 R N -1.709 118.669 120.500 -0.203 0.000 2.276 69 R HA 0.382 4.722 4.340 0.000 0.000 0.195 69 R C 0.042 176.461 176.300 0.198 0.000 0.908 69 R CA 0.281 56.322 56.100 -0.097 0.000 1.083 69 R CB 0.489 30.614 30.300 -0.292 0.000 1.182 69 R HN 0.242 nan 8.270 nan 0.000 0.608 70 F N 1.115 120.915 119.950 -0.251 0.000 2.495 70 F HA 0.375 4.902 4.527 0.000 0.000 0.327 70 F C 0.416 176.034 175.800 -0.304 0.000 1.103 70 F CA -1.712 56.145 58.000 -0.238 0.000 0.949 70 F CB 1.813 40.690 39.000 -0.205 0.000 1.142 70 F HN -0.171 nan 8.300 nan 0.000 0.457 71 T N -0.139 114.439 114.554 0.041 0.000 2.863 71 T HA 0.691 5.041 4.350 0.000 0.000 0.285 71 T C -1.177 173.631 174.700 0.179 0.000 1.009 71 T CA -0.847 61.341 62.100 0.147 0.000 0.989 71 T CB 1.796 70.728 68.868 0.106 0.000 1.004 71 T HN 0.491 nan 8.240 nan 0.000 0.455 72 V N 3.167 123.281 119.914 0.333 0.000 2.435 72 V HA 0.823 4.943 4.120 0.000 0.000 0.290 72 V C -0.339 175.871 176.094 0.193 0.000 1.030 72 V CA -0.005 62.443 62.300 0.247 0.000 0.881 72 V CB 1.314 33.303 31.823 0.276 0.000 0.983 72 V HN 1.405 nan 8.190 nan 0.000 0.445 73 S N 6.854 122.686 115.700 0.220 0.000 2.618 73 S HA 0.827 5.298 4.470 0.000 0.000 0.277 73 S C -0.765 173.950 174.600 0.192 0.000 1.138 73 S CA -1.101 57.207 58.200 0.180 0.000 0.844 73 S CB 2.157 65.473 63.200 0.194 0.000 1.127 73 S HN 1.140 nan 8.310 nan 0.000 0.474 74 R N -0.080 120.471 120.500 0.086 0.000 2.888 74 R HA 0.707 5.048 4.340 0.000 0.000 0.264 74 R C -2.000 174.358 176.300 0.097 0.000 1.045 74 R CA -0.727 55.405 56.100 0.054 0.000 0.962 74 R CB 1.483 31.831 30.300 0.080 0.000 1.210 74 R HN 0.601 nan 8.270 nan 0.000 0.479 75 D N 0.438 120.900 120.400 0.102 0.000 2.421 75 D HA 0.155 4.795 4.640 0.000 0.000 0.254 75 D C -0.375 176.008 176.300 0.139 0.000 1.238 75 D CA -0.395 53.688 54.000 0.138 0.000 0.919 75 D CB 1.511 42.436 40.800 0.208 0.000 1.152 75 D HN 0.489 nan 8.370 nan 0.000 0.552 76 D N 1.023 121.533 120.400 0.184 0.000 2.182 76 D HA -0.163 4.477 4.640 0.000 0.000 0.201 76 D C 1.884 178.279 176.300 0.157 0.000 0.986 76 D CA 1.151 55.306 54.000 0.258 0.000 0.847 76 D CB 0.230 41.167 40.800 0.227 0.000 0.942 76 D HN 0.490 nan 8.370 nan 0.000 0.467 77 S N -0.554 115.201 115.700 0.091 0.000 2.481 77 S HA -0.015 4.455 4.470 0.000 0.000 0.231 77 S C 1.530 176.134 174.600 0.008 0.000 0.996 77 S CA 0.527 58.757 58.200 0.049 0.000 0.942 77 S CB 0.122 63.349 63.200 0.045 0.000 0.768 77 S HN 0.073 nan 8.310 nan 0.000 0.520 78 K N 0.858 121.246 120.400 -0.020 0.000 2.414 78 K HA 0.298 4.618 4.320 0.000 0.000 0.204 78 K C -0.311 176.156 176.600 -0.223 0.000 1.026 78 K CA 0.035 56.281 56.287 -0.069 0.000 1.108 78 K CB 0.369 32.865 32.500 -0.006 0.000 0.855 78 K HN 0.287 nan 8.250 nan 0.000 0.517 79 S N 1.224 116.731 115.700 -0.321 0.000 3.550 79 S HA -0.131 4.339 4.470 0.000 0.000 0.372 79 S C -0.610 173.165 174.600 -1.376 0.000 0.966 79 S CA 0.656 58.352 58.200 -0.839 0.000 1.229 79 S CB -0.952 61.992 63.200 -0.427 0.000 0.917 79 S HN 0.304 nan 8.310 nan 0.000 0.496 80 S N -0.284 114.642 115.700 -1.291 0.000 2.546 80 S HA 0.733 5.203 4.470 0.000 0.000 0.274 80 S C -0.562 173.655 174.600 -0.638 0.000 1.121 80 S CA -0.650 57.019 58.200 -0.886 0.000 0.887 80 S CB 2.458 65.282 63.200 -0.627 0.000 1.094 80 S HN 0.450 nan 8.310 nan 0.000 0.474 81 V N 3.011 122.647 119.914 -0.464 0.000 2.680 81 V HA 0.761 4.881 4.120 0.000 0.000 0.309 81 V C -2.108 173.908 176.094 -0.130 0.000 1.052 81 V CA -0.463 61.737 62.300 -0.166 0.000 0.908 81 V CB 1.497 33.376 31.823 0.093 0.000 1.001 81 V HN 0.921 nan 8.190 nan 0.000 0.431 82 Y N 4.995 125.529 120.300 0.391 0.000 2.545 82 Y HA 0.637 5.188 4.550 0.000 0.000 0.348 82 Y C -0.400 175.559 175.900 0.098 0.000 1.002 82 Y CA -1.018 57.233 58.100 0.252 0.000 1.039 82 Y CB 2.303 40.812 38.460 0.082 0.000 1.271 82 Y HN 0.401 nan 8.280 nan 0.000 0.467 83 L N 3.065 124.219 121.223 -0.116 0.000 2.415 83 L HA 0.346 4.686 4.340 0.000 0.000 0.268 83 L C -1.144 175.480 176.870 -0.409 0.000 0.984 83 L CA -0.696 53.841 54.840 -0.506 0.000 0.853 83 L CB 1.502 42.806 42.059 -1.258 0.000 1.215 83 L HN 0.662 nan 8.230 nan 0.000 0.419 84 Q N 4.919 124.562 119.800 -0.262 0.000 2.337 84 Q HA 0.341 4.681 4.340 0.000 0.000 0.255 84 Q C -0.680 175.088 176.000 -0.386 0.000 0.997 84 Q CA 0.050 55.697 55.803 -0.261 0.000 0.925 84 Q CB 1.220 29.878 28.738 -0.133 0.000 1.212 84 Q HN 0.596 nan 8.270 nan 0.000 0.436 85 M N 3.787 123.070 119.600 -0.528 0.000 2.084 85 M HA 0.312 4.792 4.480 0.000 0.000 0.351 85 M C 0.001 176.214 176.300 -0.145 0.000 1.240 85 M CA -0.250 54.666 55.300 -0.639 0.000 1.083 85 M CB 0.759 32.763 32.600 -0.994 0.000 1.593 85 M HN 0.307 nan 8.290 nan 0.000 0.463 86 N N 0.624 119.390 118.700 0.109 0.000 2.525 86 N HA 0.391 5.131 4.740 0.000 0.000 0.288 86 N C -0.380 175.208 175.510 0.130 0.000 1.242 86 N CA -0.414 52.685 53.050 0.082 0.000 0.905 86 N CB 1.528 40.036 38.487 0.034 0.000 1.258 86 N HN 0.684 nan 8.380 nan 0.000 0.551 87 S N -0.305 115.428 115.700 0.055 0.000 3.447 87 S HA -0.198 4.272 4.470 0.000 0.000 0.371 87 S C 0.166 174.801 174.600 0.059 0.000 0.951 87 S CA 0.154 58.375 58.200 0.035 0.000 1.269 87 S CB -1.793 61.409 63.200 0.005 0.000 0.919 87 S HN 0.402 nan 8.310 nan 0.000 0.516 88 L N 1.770 123.040 121.223 0.079 0.000 2.367 88 L HA 0.331 4.671 4.340 0.000 0.000 0.275 88 L C 1.261 178.173 176.870 0.071 0.000 1.129 88 L CA -0.001 54.905 54.840 0.110 0.000 0.839 88 L CB 0.390 42.503 42.059 0.090 0.000 1.133 88 L HN 0.389 nan 8.230 nan 0.000 0.453 89 R N 2.476 123.023 120.500 0.077 0.000 2.875 89 R HA 0.533 4.873 4.340 0.000 0.000 0.251 89 R C 0.681 177.027 176.300 0.077 0.000 1.123 89 R CA -0.438 55.696 56.100 0.056 0.000 1.064 89 R CB 0.829 31.149 30.300 0.034 0.000 1.205 89 R HN 0.661 nan 8.270 nan 0.000 0.503 90 A N 0.901 123.760 122.820 0.066 0.000 1.969 90 A HA -0.162 4.159 4.320 0.000 0.000 0.218 90 A C 1.475 179.112 177.584 0.088 0.000 1.169 90 A CA 1.411 53.495 52.037 0.077 0.000 0.635 90 A CB -0.320 18.718 19.000 0.063 0.000 0.810 90 A HN 0.724 nan 8.150 nan 0.000 0.445 91 E N 1.287 121.533 120.200 0.075 0.000 2.204 91 E HA -0.112 4.238 4.350 0.000 0.000 0.194 91 E C 0.962 177.627 176.600 0.109 0.000 0.989 91 E CA 1.140 57.586 56.400 0.076 0.000 0.824 91 E CB -0.422 29.308 29.700 0.051 0.000 0.756 91 E HN 0.645 nan 8.360 nan 0.000 0.477 92 D N 0.889 121.379 120.400 0.149 0.000 2.378 92 D HA -0.055 4.585 4.640 0.000 0.000 0.222 92 D C -0.041 176.440 176.300 0.301 0.000 0.980 92 D CA 0.590 54.747 54.000 0.261 0.000 0.907 92 D CB -0.346 40.676 40.800 0.369 0.000 0.899 92 D HN 0.086 nan 8.370 nan 0.000 0.527 93 T N 1.134 115.808 114.554 0.201 0.000 2.831 93 T HA 0.402 4.752 4.350 0.000 0.000 0.291 93 T C 0.754 175.560 174.700 0.176 0.000 0.981 93 T CA 0.300 62.511 62.100 0.186 0.000 1.174 93 T CB 1.232 70.182 68.868 0.136 0.000 0.929 93 T HN 0.312 nan 8.240 nan 0.000 0.532 94 G N 2.377 111.308 108.800 0.219 0.000 2.360 94 G HA2 0.371 4.331 3.960 0.000 0.000 0.276 94 G HA3 0.371 4.331 3.960 0.000 0.000 0.276 94 G C -1.529 173.456 174.900 0.142 0.000 1.256 94 G CA -1.094 44.075 45.100 0.115 0.000 0.890 94 G HN 0.667 nan 8.290 nan 0.000 0.486 95 I N 1.192 121.768 120.570 0.011 0.000 2.325 95 I HA 0.358 4.528 4.170 0.000 0.000 0.291 95 I C -0.794 175.241 176.117 -0.137 0.000 1.019 95 I CA -0.386 60.867 61.300 -0.077 0.000 1.302 95 I CB 0.787 38.653 38.000 -0.222 0.000 1.401 95 I HN 0.357 nan 8.210 nan 0.000 0.485 96 Y N 5.764 125.978 120.300 -0.143 0.000 2.330 96 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 96 Y C -0.683 175.253 175.900 0.060 0.000 1.036 96 Y CA -0.661 57.459 58.100 0.033 0.000 1.125 96 Y CB 1.090 39.608 38.460 0.096 0.000 1.194 96 Y HN 0.377 nan 8.280 nan 0.000 0.469 97 Y N 2.224 122.830 120.300 0.509 0.000 2.328 97 Y HA 0.338 4.888 4.550 0.000 0.000 0.336 97 Y C 0.022 176.018 175.900 0.160 0.000 0.960 97 Y CA -1.037 57.288 58.100 0.375 0.000 1.134 97 Y CB 1.271 40.036 38.460 0.509 0.000 1.166 97 Y HN 0.631 nan 8.280 nan 0.000 0.464 98 c N 3.151 121.747 118.600 -0.006 0.000 2.637 98 c HA 0.648 5.218 4.570 0.000 0.000 0.418 98 c C 0.357 174.233 174.090 -0.357 0.000 1.319 98 c CA 0.337 56.291 56.329 -0.625 0.000 1.949 98 c CB -0.561 41.629 42.510 -0.534 0.000 2.639 98 c HN 0.832 nan 8.230 nan 0.000 0.594 99 S N 2.566 117.949 115.700 -0.528 0.000 2.546 99 S HA 0.857 5.327 4.470 0.000 0.000 0.274 99 S C -0.470 173.876 174.600 -0.423 0.000 1.121 99 S CA -0.000 57.838 58.200 -0.602 0.000 0.887 99 S CB 1.603 64.196 63.200 -1.012 0.000 1.094 99 S HN 1.317 nan 8.310 nan 0.000 0.474 100 G N 1.549 110.186 108.800 -0.271 0.000 2.638 100 G HA2 0.542 4.502 3.960 0.000 0.000 0.302 100 G HA3 0.542 4.502 3.960 0.000 0.000 0.302 100 G C -0.633 174.291 174.900 0.040 0.000 1.365 100 G CA -0.354 44.735 45.100 -0.018 0.000 0.987 100 G HN 0.895 nan 8.290 nan 0.000 0.495 101 W N 2.299 123.517 121.300 -0.137 0.000 4.754 101 W HA -0.285 4.375 4.660 0.000 0.000 0.389 101 W C 0.506 176.839 176.519 -0.310 0.000 1.497 101 W CA 1.015 58.236 57.345 -0.206 0.000 0.851 101 W CB -1.730 27.567 29.460 -0.272 0.000 2.661 101 W HN 1.229 nan 8.180 nan 0.000 1.339 102 S N 0.555 116.063 115.700 -0.319 0.000 3.572 102 S HA -0.217 4.253 4.470 0.000 0.000 0.394 102 S C 0.248 174.767 174.600 -0.134 0.000 0.923 102 S CA 1.173 59.156 58.200 -0.362 0.000 1.291 102 S CB -1.979 61.094 63.200 -0.211 0.000 0.914 102 S HN 0.865 nan 8.310 nan 0.000 0.545 103 F N -3.805 116.050 119.950 -0.159 0.000 2.988 103 F HA -0.265 4.262 4.527 0.000 0.000 0.287 103 F C 1.077 176.902 175.800 0.042 0.000 0.781 103 F CA 0.816 58.718 58.000 -0.164 0.000 1.221 103 F CB -1.880 37.160 39.000 0.066 0.000 1.392 103 F HN 0.494 nan 8.300 nan 0.000 0.425 104 L N -0.961 120.242 121.223 -0.033 0.000 2.202 104 L HA 0.247 4.587 4.340 0.000 0.000 0.205 104 L C 0.613 177.337 176.870 -0.243 0.000 1.083 104 L CA 1.470 56.193 54.840 -0.194 0.000 0.790 104 L CB -0.001 41.761 42.059 -0.494 0.000 0.942 104 L HN 0.051 nan 8.230 nan 0.000 0.452 105 Y N -1.872 118.439 120.300 0.019 0.000 2.409 105 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 105 Y C -1.085 174.795 175.900 -0.033 0.000 1.033 105 Y CA -1.260 56.846 58.100 0.010 0.000 1.094 105 Y CB 0.846 39.204 38.460 -0.170 0.000 1.210 105 Y HN -0.094 nan 8.280 nan 0.000 0.456 106 W N 0.460 121.832 121.300 0.120 0.000 3.022 106 W HA 0.673 5.333 4.660 0.000 0.000 0.335 106 W C 0.271 176.847 176.519 0.095 0.000 1.133 106 W CA -1.133 56.256 57.345 0.073 0.000 1.219 106 W CB 1.896 31.351 29.460 -0.009 0.000 1.409 106 W HN 0.747 nan 8.180 nan 0.000 0.507 107 G N 0.865 109.862 108.800 0.329 0.000 2.535 107 G HA2 0.166 4.126 3.960 0.000 0.000 0.282 107 G HA3 0.166 4.126 3.960 0.000 0.000 0.282 107 G C 0.472 175.603 174.900 0.384 0.000 1.350 107 G CA -0.300 44.970 45.100 0.282 0.000 1.039 107 G HN 0.460 nan 8.290 nan 0.000 0.509 108 Q N -0.382 119.583 119.800 0.276 0.000 2.230 108 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 108 Q C 1.330 177.500 176.000 0.284 0.000 0.963 108 Q CA 1.008 56.964 55.803 0.254 0.000 0.866 108 Q CB -0.292 28.532 28.738 0.144 0.000 0.931 108 Q HN 1.205 nan 8.270 nan 0.000 0.452 109 G N 0.805 109.737 108.800 0.220 0.000 2.690 109 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 109 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 109 G C -0.642 174.257 174.900 -0.001 0.000 1.277 109 G CA -0.282 44.793 45.100 -0.041 0.000 0.799 109 G HN 0.135 nan 8.290 nan 0.000 0.613 110 T N 0.965 115.520 114.554 0.002 0.000 2.893 110 T HA 0.649 4.999 4.350 0.000 0.000 0.293 110 T C 0.096 174.806 174.700 0.016 0.000 1.027 110 T CA -0.793 61.315 62.100 0.013 0.000 0.988 110 T CB 2.220 71.102 68.868 0.024 0.000 1.043 110 T HN 0.899 nan 8.240 nan 0.000 0.461 111 L N 3.379 124.600 121.223 -0.004 0.000 2.268 111 L HA 0.453 4.793 4.340 0.000 0.000 0.289 111 L C -0.828 176.047 176.870 0.008 0.000 1.064 111 L CA -0.527 54.320 54.840 0.011 0.000 0.824 111 L CB 0.449 42.495 42.059 -0.021 0.000 1.202 111 L HN 0.493 nan 8.230 nan 0.000 0.433 112 V N 4.548 124.499 119.914 0.062 0.000 2.406 112 V HA 0.287 4.407 4.120 0.000 0.000 0.272 112 V C 0.300 176.425 176.094 0.052 0.000 1.043 112 V CA -0.174 62.126 62.300 0.000 0.000 0.915 112 V CB 1.588 33.352 31.823 -0.098 0.000 0.988 112 V HN 0.753 nan 8.190 nan 0.000 0.466 113 T N 4.894 119.458 114.554 0.017 0.000 2.815 113 T HA 0.410 4.760 4.350 0.000 0.000 0.289 113 T C -0.319 174.423 174.700 0.070 0.000 1.000 113 T CA -0.337 61.791 62.100 0.046 0.000 0.958 113 T CB 1.345 70.204 68.868 -0.014 0.000 0.944 113 T HN 0.308 nan 8.240 nan 0.000 0.442 114 V N 3.602 123.576 119.914 0.099 0.000 2.334 114 V HA 0.732 4.852 4.120 0.000 0.000 0.267 114 V C 0.226 176.395 176.094 0.125 0.000 1.040 114 V CA -0.349 62.008 62.300 0.096 0.000 0.866 114 V CB 0.722 32.599 31.823 0.090 0.000 1.019 114 V HN 0.917 nan 8.190 nan 0.000 0.468 115 S N 3.501 119.279 115.700 0.131 0.000 2.556 115 S HA 0.609 5.079 4.470 0.000 0.000 0.280 115 S C 0.467 175.137 174.600 0.116 0.000 1.141 115 S CA 0.210 58.504 58.200 0.157 0.000 0.883 115 S CB 1.873 65.261 63.200 0.314 0.000 1.103 115 S HN 0.925 nan 8.310 nan 0.000 0.453 116 A N 2.852 125.710 122.820 0.063 0.000 2.123 116 A HA 0.646 4.966 4.320 0.000 0.000 0.214 116 A C 1.290 178.886 177.584 0.020 0.000 1.152 116 A CA 0.945 53.001 52.037 0.031 0.000 0.728 116 A CB -0.816 18.188 19.000 0.006 0.000 0.814 116 A HN 1.423 nan 8.150 nan 0.000 0.464 117 A N -0.172 122.651 122.820 0.005 0.000 2.327 117 A HA 0.539 4.859 4.320 0.000 0.000 0.255 117 A C 0.253 177.880 177.584 0.071 0.000 1.099 117 A CA 0.083 52.086 52.037 -0.058 0.000 0.801 117 A CB 0.192 18.990 19.000 -0.337 0.000 1.062 117 A HN 0.351 nan 8.150 nan 0.000 0.496 118 K N -0.840 119.598 120.400 0.063 0.000 2.350 118 K HA 0.504 4.824 4.320 0.000 0.000 0.241 118 K C -0.570 176.169 176.600 0.232 0.000 0.994 118 K CA -0.366 56.004 56.287 0.138 0.000 0.839 118 K CB 1.724 34.269 32.500 0.075 0.000 1.244 118 K HN 0.606 nan 8.250 nan 0.000 0.443 119 T N 1.999 116.679 114.554 0.211 0.000 2.829 119 T HA 0.107 4.457 4.350 0.000 0.000 0.293 119 T C -0.505 174.325 174.700 0.216 0.000 0.970 119 T CA 0.361 62.601 62.100 0.233 0.000 1.168 119 T CB 0.006 68.955 68.868 0.134 0.000 0.911 119 T HN 0.393 nan 8.240 nan 0.000 0.535 120 T N 7.404 122.133 114.554 0.292 0.000 2.807 120 T HA 0.491 4.841 4.350 0.000 0.000 0.279 120 T C -2.380 172.492 174.700 0.287 0.000 0.993 120 T CA -1.374 60.865 62.100 0.232 0.000 0.970 120 T CB 1.750 70.739 68.868 0.202 0.000 0.950 120 T HN 0.339 nan 8.240 nan 0.000 0.441 121 P HA 0.355 nan 4.420 nan 0.000 0.281 121 P C -2.772 174.585 177.300 0.094 0.000 1.249 121 P CA -1.991 61.224 63.100 0.192 0.000 0.810 121 P CB 0.069 31.844 31.700 0.125 0.000 1.008 122 P HA 0.091 nan 4.420 nan 0.000 0.274 122 P C -0.294 176.955 177.300 -0.084 0.000 1.231 122 P CA -0.059 63.012 63.100 -0.049 0.000 0.790 122 P CB 0.555 32.131 31.700 -0.206 0.000 0.951 123 S N 1.077 116.691 115.700 -0.143 0.000 2.422 123 S HA 0.320 4.791 4.470 0.000 0.000 0.308 123 S C -0.288 173.951 174.600 -0.602 0.000 1.097 123 S CA -0.584 57.425 58.200 -0.318 0.000 1.099 123 S CB -0.090 62.933 63.200 -0.295 0.000 0.976 123 S HN 0.150 nan 8.310 nan 0.000 0.471 124 V N 6.853 126.483 119.914 -0.474 0.000 2.383 124 V HA 0.449 4.569 4.120 0.000 0.000 0.275 124 V C -1.075 174.812 176.094 -0.346 0.000 1.036 124 V CA -0.460 61.606 62.300 -0.390 0.000 0.889 124 V CB 0.357 32.058 31.823 -0.203 0.000 0.985 124 V HN 0.752 nan 8.190 nan 0.000 0.459 125 Y N 6.016 126.327 120.300 0.018 0.000 2.524 125 Y HA 0.647 5.198 4.550 0.000 0.000 0.344 125 Y C -2.352 173.573 175.900 0.041 0.000 1.012 125 Y CA -3.431 54.688 58.100 0.031 0.000 1.068 125 Y CB 1.787 40.270 38.460 0.038 0.000 1.249 125 Y HN 0.401 nan 8.280 nan 0.000 0.468 126 P HA 0.370 nan 4.420 nan 0.000 0.296 126 P C -1.137 176.256 177.300 0.156 0.000 1.306 126 P CA -0.389 62.814 63.100 0.172 0.000 0.818 126 P CB 1.423 33.216 31.700 0.154 0.000 0.969 127 L N 2.839 124.151 121.223 0.148 0.000 2.262 127 L HA 0.664 5.004 4.340 0.000 0.000 0.288 127 L C 0.492 177.381 176.870 0.031 0.000 1.035 127 L CA -0.524 54.373 54.840 0.096 0.000 0.820 127 L CB 1.029 43.151 42.059 0.105 0.000 1.204 127 L HN 0.399 nan 8.230 nan 0.000 0.424 128 A N 5.449 128.288 122.820 0.032 0.000 2.365 128 A HA 0.900 5.221 4.320 0.000 0.000 0.318 128 A C -2.387 175.214 177.584 0.028 0.000 1.091 128 A CA -1.368 50.674 52.037 0.007 0.000 0.763 128 A CB 0.854 19.929 19.000 0.125 0.000 1.248 128 A HN 0.471 nan 8.150 nan 0.000 0.442 129 P HA 0.263 nan 4.420 nan 0.000 0.269 129 P C 0.615 177.957 177.300 0.070 0.000 1.215 129 P CA 0.160 63.282 63.100 0.037 0.000 0.780 129 P CB 0.296 32.026 31.700 0.050 0.000 0.898 130 G N 1.010 109.839 108.800 0.049 0.000 2.349 130 G HA2 0.038 3.998 3.960 0.000 0.000 0.232 130 G HA3 0.038 3.998 3.960 0.000 0.000 0.232 130 G C 1.139 176.074 174.900 0.058 0.000 1.240 130 G CA 0.065 45.193 45.100 0.046 0.000 0.870 130 G HN 0.507 nan 8.290 nan 0.000 0.528 131 S N 1.658 117.387 115.700 0.049 0.000 2.423 131 S HA -0.045 4.425 4.470 0.000 0.000 0.231 131 S C 2.284 176.907 174.600 0.039 0.000 1.014 131 S CA 1.138 59.367 58.200 0.048 0.000 0.965 131 S CB -0.004 63.218 63.200 0.038 0.000 0.785 131 S HN 0.958 nan 8.310 nan 0.000 0.495 132 A N 1.521 124.360 122.820 0.032 0.000 2.014 132 A HA 0.710 5.030 4.320 0.000 0.000 0.210 132 A C 1.293 178.895 177.584 0.029 0.000 1.188 132 A CA 0.319 52.372 52.037 0.026 0.000 0.731 132 A CB -0.801 18.211 19.000 0.020 0.000 0.858 132 A HN 0.622 nan 8.150 nan 0.000 0.464 133 A N 1.901 124.741 122.820 0.033 0.000 2.567 133 A HA 0.339 4.659 4.320 0.000 0.000 0.240 133 A C 0.597 178.205 177.584 0.040 0.000 1.053 133 A CA 0.074 52.131 52.037 0.033 0.000 0.755 133 A CB -0.268 18.752 19.000 0.034 0.000 0.978 133 A HN 0.659 nan 8.150 nan 0.000 0.507 134 Q N 2.246 122.066 119.800 0.033 0.000 2.327 134 Q HA 0.350 4.690 4.340 0.000 0.000 0.254 134 Q C -0.044 175.982 176.000 0.043 0.000 0.952 134 Q CA 0.095 55.918 55.803 0.034 0.000 0.884 134 Q CB 0.068 28.821 28.738 0.025 0.000 1.224 134 Q HN 0.733 nan 8.270 nan 0.000 0.422 135 T N 0.762 115.347 114.554 0.051 0.000 2.907 135 T HA 0.209 4.559 4.350 0.000 0.000 0.298 135 T C 0.073 174.799 174.700 0.043 0.000 1.017 135 T CA -0.714 61.422 62.100 0.062 0.000 1.118 135 T CB 0.792 69.713 68.868 0.087 0.000 0.948 135 T HN 0.594 nan 8.240 nan 0.000 0.531 136 N N 0.232 118.956 118.700 0.040 0.000 2.448 136 N HA 0.280 5.021 4.740 0.000 0.000 0.274 136 N C 1.664 177.194 175.510 0.034 0.000 1.239 136 N CA -0.352 52.717 53.050 0.030 0.000 0.982 136 N CB 1.364 39.864 38.487 0.022 0.000 1.199 136 N HN 0.768 nan 8.380 nan 0.000 0.576 137 S N -0.472 115.243 115.700 0.025 0.000 2.420 137 S HA -0.068 4.402 4.470 0.000 0.000 0.237 137 S C 0.732 175.346 174.600 0.022 0.000 1.023 137 S CA 0.969 59.183 58.200 0.023 0.000 0.991 137 S CB -0.075 63.134 63.200 0.016 0.000 0.792 137 S HN 0.427 nan 8.310 nan 0.000 0.488 138 M N 1.636 121.246 119.600 0.017 0.000 2.294 138 M HA 0.622 5.102 4.480 0.000 0.000 0.335 138 M C -0.753 175.552 176.300 0.008 0.000 1.079 138 M CA -1.106 54.199 55.300 0.008 0.000 0.982 138 M CB 1.592 34.191 32.600 -0.002 0.000 1.651 138 M HN 0.101 nan 8.290 nan 0.000 0.437 139 V N 2.951 122.863 119.914 -0.004 0.000 2.823 139 V HA 0.774 4.894 4.120 0.000 0.000 0.312 139 V C -0.803 175.230 176.094 -0.102 0.000 1.072 139 V CA -0.127 62.162 62.300 -0.019 0.000 0.937 139 V CB 2.476 34.334 31.823 0.060 0.000 1.013 139 V HN 0.932 nan 8.190 nan 0.000 0.430 140 T N 7.401 121.879 114.554 -0.126 0.000 2.824 140 T HA 0.667 5.017 4.350 0.000 0.000 0.282 140 T C -0.511 174.042 174.700 -0.245 0.000 0.993 140 T CA -0.234 61.764 62.100 -0.169 0.000 0.967 140 T CB 1.211 70.030 68.868 -0.082 0.000 0.960 140 T HN 0.569 nan 8.240 nan 0.000 0.441 141 L N 1.359 122.376 121.223 -0.344 0.000 2.260 141 L HA 0.993 5.334 4.340 0.000 0.000 0.265 141 L C 0.678 177.453 176.870 -0.158 0.000 1.015 141 L CA -1.038 53.590 54.840 -0.354 0.000 0.826 141 L CB 1.760 43.474 42.059 -0.575 0.000 1.373 141 L HN 0.796 nan 8.230 nan 0.000 0.450 142 G N -1.218 107.621 108.800 0.064 0.000 2.682 142 G HA2 0.584 4.544 3.960 0.000 0.000 0.290 142 G HA3 0.584 4.544 3.960 0.000 0.000 0.290 142 G C -2.228 172.932 174.900 0.433 0.000 1.425 142 G CA -0.301 44.960 45.100 0.268 0.000 0.807 142 G HN 0.567 nan 8.290 nan 0.000 0.482 143 c N 0.149 118.956 118.600 0.345 0.000 2.833 143 c HA 0.491 5.061 4.570 0.000 0.000 0.383 143 c C -0.762 173.411 174.090 0.139 0.000 1.058 143 c CA -0.645 55.788 56.329 0.172 0.000 1.259 143 c CB 0.306 42.784 42.510 -0.053 0.000 1.726 143 c HN 0.812 nan 8.230 nan 0.000 0.484 144 L N 5.575 126.883 121.223 0.141 0.000 2.264 144 L HA 0.708 5.048 4.340 0.000 0.000 0.289 144 L C -0.481 176.410 176.870 0.035 0.000 1.044 144 L CA 0.232 55.156 54.840 0.140 0.000 0.807 144 L CB 1.185 43.385 42.059 0.234 0.000 1.192 144 L HN 0.475 nan 8.230 nan 0.000 0.425 145 V N 6.167 126.105 119.914 0.040 0.000 2.304 145 V HA 0.390 4.511 4.120 0.000 0.000 0.269 145 V C 0.264 176.426 176.094 0.113 0.000 1.036 145 V CA -0.630 61.667 62.300 -0.005 0.000 0.840 145 V CB 0.687 32.483 31.823 -0.045 0.000 1.036 145 V HN 0.685 nan 8.190 nan 0.000 0.466 146 K N 2.899 123.311 120.400 0.021 0.000 2.123 146 K HA 0.582 4.902 4.320 0.000 0.000 0.259 146 K C 0.811 177.470 176.600 0.099 0.000 0.960 146 K CA -0.012 56.322 56.287 0.079 0.000 0.872 146 K CB 1.581 34.135 32.500 0.089 0.000 1.079 146 K HN 0.903 nan 8.250 nan 0.000 0.440 147 G N 3.809 112.647 108.800 0.064 0.000 2.290 147 G HA2 -0.261 3.699 3.960 0.000 0.000 0.270 147 G HA3 -0.261 3.699 3.960 0.000 0.000 0.270 147 G C -0.670 174.287 174.900 0.097 0.000 0.891 147 G CA 1.114 46.232 45.100 0.030 0.000 1.321 147 G HN 0.608 nan 8.290 nan 0.000 0.425 148 Y N -0.839 119.489 120.300 0.046 0.000 2.630 148 Y HA 0.893 5.443 4.550 0.000 0.000 0.337 148 Y C -0.537 175.530 175.900 0.278 0.000 1.051 148 Y CA -3.062 55.048 58.100 0.016 0.000 1.121 148 Y CB 1.544 39.784 38.460 -0.367 0.000 1.299 148 Y HN 0.508 nan 8.280 nan 0.000 0.498 149 F N 2.337 122.469 119.950 0.303 0.000 2.672 149 F HA 0.641 5.168 4.527 0.000 0.000 0.311 149 F C -3.117 172.945 175.800 0.436 0.000 1.113 149 F CA -2.018 56.194 58.000 0.352 0.000 0.996 149 F CB 2.335 41.417 39.000 0.137 0.000 1.286 149 F HN 0.465 nan 8.300 nan 0.000 0.441 150 P HA 0.254 nan 4.420 nan 0.000 0.287 150 P C -0.923 176.358 177.300 -0.031 0.000 1.296 150 P CA -0.293 62.405 63.100 -0.670 0.000 0.811 150 P CB 1.184 32.501 31.700 -0.637 0.000 1.211 151 E N 0.338 120.391 120.200 -0.244 0.000 2.425 151 E HA 0.127 4.477 4.350 0.000 0.000 0.258 151 E C -1.816 174.749 176.600 -0.059 0.000 1.151 151 E CA -0.630 55.670 56.400 -0.167 0.000 0.958 151 E CB -0.486 28.998 29.700 -0.361 0.000 0.968 151 E HN 0.433 nan 8.360 nan 0.000 0.451 152 P HA 0.303 nan 4.420 nan 0.000 0.287 152 P C -0.829 176.463 177.300 -0.013 0.000 1.292 152 P CA -0.647 62.434 63.100 -0.031 0.000 0.879 152 P CB 1.151 32.823 31.700 -0.046 0.000 1.214 153 V N 0.683 120.514 119.914 -0.138 0.000 2.513 153 V HA 0.457 4.577 4.120 0.000 0.000 0.299 153 V C 0.402 176.416 176.094 -0.133 0.000 1.035 153 V CA -0.236 61.916 62.300 -0.247 0.000 0.889 153 V CB 1.657 33.140 31.823 -0.566 0.000 0.988 153 V HN 0.780 nan 8.190 nan 0.000 0.440 154 T N 1.982 116.464 114.554 -0.120 0.000 2.895 154 T HA 0.742 5.092 4.350 0.000 0.000 0.283 154 T C -0.722 173.901 174.700 -0.130 0.000 1.014 154 T CA -0.779 61.263 62.100 -0.096 0.000 1.037 154 T CB 1.863 70.685 68.868 -0.076 0.000 1.006 154 T HN 0.478 nan 8.240 nan 0.000 0.468 155 V N 2.962 122.801 119.914 -0.124 0.000 2.577 155 V HA 0.713 4.833 4.120 0.000 0.000 0.303 155 V C -0.116 175.857 176.094 -0.202 0.000 1.042 155 V CA -0.255 61.924 62.300 -0.203 0.000 0.872 155 V CB 1.933 33.626 31.823 -0.218 0.000 0.998 155 V HN 1.399 nan 8.190 nan 0.000 0.423 156 T N 2.273 116.673 114.554 -0.257 0.000 2.949 156 T HA 0.722 5.072 4.350 0.000 0.000 0.287 156 T C -1.083 173.384 174.700 -0.387 0.000 1.034 156 T CA -0.673 61.309 62.100 -0.196 0.000 1.018 156 T CB 1.730 70.555 68.868 -0.071 0.000 1.135 156 T HN 0.578 nan 8.240 nan 0.000 0.532 157 W N 0.320 121.608 121.300 -0.021 0.000 2.587 157 W HA 0.511 5.171 4.660 0.000 0.000 0.324 157 W C 0.037 176.551 176.519 -0.008 0.000 1.040 157 W CA -0.560 56.775 57.345 -0.016 0.000 1.222 157 W CB 0.501 29.945 29.460 -0.027 0.000 1.381 157 W HN 0.936 nan 8.180 nan 0.000 0.483 158 N N 2.622 121.444 118.700 0.205 0.000 2.686 158 N HA -0.258 4.482 4.740 0.000 0.000 0.261 158 N C 0.120 175.676 175.510 0.076 0.000 1.001 158 N CA 0.924 54.049 53.050 0.125 0.000 0.764 158 N CB -0.859 37.709 38.487 0.134 0.000 0.898 158 N HN 0.536 nan 8.380 nan 0.000 0.544 159 S N -1.873 113.851 115.700 0.039 0.000 3.533 159 S HA -0.206 4.264 4.470 0.000 0.000 0.347 159 S C 1.540 176.156 174.600 0.028 0.000 1.101 159 S CA 1.523 59.734 58.200 0.018 0.000 1.009 159 S CB -1.619 61.592 63.200 0.018 0.000 0.916 159 S HN 1.395 nan 8.310 nan 0.000 0.496 160 G N -0.773 108.056 108.800 0.048 0.000 2.176 160 G HA2 -0.346 3.614 3.960 0.000 0.000 0.253 160 G HA3 -0.346 3.614 3.960 0.000 0.000 0.253 160 G C 0.896 175.829 174.900 0.056 0.000 0.979 160 G CA 0.787 45.918 45.100 0.051 0.000 0.641 160 G HN 0.752 nan 8.290 nan 0.000 0.530 161 S N -0.625 115.111 115.700 0.061 0.000 2.383 161 S HA 0.155 4.625 4.470 0.000 0.000 0.227 161 S C 1.198 175.831 174.600 0.055 0.000 1.026 161 S CA 0.607 58.838 58.200 0.051 0.000 0.981 161 S CB -0.062 63.169 63.200 0.052 0.000 0.818 161 S HN 0.450 nan 8.310 nan 0.000 0.472 162 L N 2.139 123.416 121.223 0.090 0.000 2.268 162 L HA 0.206 4.546 4.340 0.000 0.000 0.289 162 L C 0.666 177.580 176.870 0.074 0.000 1.064 162 L CA -0.352 54.528 54.840 0.068 0.000 0.824 162 L CB 1.017 43.128 42.059 0.086 0.000 1.202 162 L HN 0.269 nan 8.230 nan 0.000 0.433 163 S N -0.564 115.147 115.700 0.018 0.000 2.613 163 S HA 0.108 4.578 4.470 0.000 0.000 0.235 163 S C 0.834 175.401 174.600 -0.055 0.000 1.073 163 S CA -0.333 57.870 58.200 0.005 0.000 0.899 163 S CB 0.415 63.618 63.200 0.006 0.000 0.818 163 S HN 0.426 nan 8.310 nan 0.000 0.484 164 S N 1.292 116.950 115.700 -0.069 0.000 2.562 164 S HA 0.478 4.948 4.470 0.000 0.000 0.281 164 S C 1.211 175.715 174.600 -0.159 0.000 1.333 164 S CA 0.642 58.783 58.200 -0.099 0.000 1.052 164 S CB 0.337 63.494 63.200 -0.073 0.000 0.884 164 S HN 1.158 nan 8.310 nan 0.000 0.506 165 G N 1.418 110.095 108.800 -0.204 0.000 2.225 165 G HA2 -0.206 3.754 3.960 0.000 0.000 0.267 165 G HA3 -0.206 3.754 3.960 0.000 0.000 0.267 165 G C 0.065 174.746 174.900 -0.366 0.000 1.024 165 G CA 0.443 45.382 45.100 -0.269 0.000 0.784 165 G HN 1.397 nan 8.290 nan 0.000 0.507 166 V N -2.137 117.552 119.914 -0.375 0.000 2.547 166 V HA 0.851 4.972 4.120 0.000 0.000 0.299 166 V C -0.247 175.597 176.094 -0.416 0.000 1.040 166 V CA -1.344 60.773 62.300 -0.305 0.000 0.913 166 V CB 1.775 33.557 31.823 -0.069 0.000 0.992 166 V HN 0.310 nan 8.190 nan 0.000 0.449 167 H N 3.002 122.013 119.070 -0.098 0.000 2.860 167 H HA 0.454 5.011 4.556 0.000 0.000 0.312 167 H C -0.622 174.507 175.328 -0.332 0.000 0.995 167 H CA -0.352 55.517 56.048 -0.299 0.000 1.311 167 H CB 1.722 31.221 29.762 -0.439 0.000 1.478 167 H HN 0.819 nan 8.280 nan 0.000 0.508 168 T N 5.041 119.510 114.554 -0.141 0.000 2.753 168 T HA 0.247 4.597 4.350 0.000 0.000 0.297 168 T C 0.384 175.010 174.700 -0.122 0.000 0.981 168 T CA -0.463 61.604 62.100 -0.055 0.000 0.956 168 T CB -0.094 68.796 68.868 0.037 0.000 0.936 168 T HN 0.158 nan 8.240 nan 0.000 0.463 169 F N 5.421 125.438 119.950 0.111 0.000 2.443 169 F HA 0.311 4.838 4.527 0.000 0.000 0.353 169 F C -1.319 174.527 175.800 0.077 0.000 1.101 169 F CA -2.224 55.827 58.000 0.086 0.000 1.226 169 F CB 0.300 39.348 39.000 0.079 0.000 1.140 169 F HN 0.342 nan 8.300 nan 0.000 0.557 170 P HA 0.128 nan 4.420 nan 0.000 0.269 170 P C -0.800 176.609 177.300 0.181 0.000 1.209 170 P CA -0.305 62.892 63.100 0.161 0.000 0.776 170 P CB 0.661 32.440 31.700 0.131 0.000 0.876 171 A N 2.721 125.632 122.820 0.151 0.000 2.386 171 A HA 0.434 4.754 4.320 0.000 0.000 0.248 171 A C 0.319 178.032 177.584 0.214 0.000 1.082 171 A CA -0.280 51.870 52.037 0.189 0.000 0.789 171 A CB 0.041 19.133 19.000 0.153 0.000 1.025 171 A HN 0.507 nan 8.150 nan 0.000 0.490 172 V N 0.884 120.922 119.914 0.205 0.000 2.604 172 V HA 0.603 4.723 4.120 0.000 0.000 0.305 172 V C -0.263 175.897 176.094 0.109 0.000 1.043 172 V CA -0.951 61.441 62.300 0.154 0.000 0.888 172 V CB 1.443 33.313 31.823 0.079 0.000 0.995 172 V HN 0.795 nan 8.190 nan 0.000 0.429 173 L N 3.852 125.085 121.223 0.016 0.000 2.369 173 L HA 0.263 4.603 4.340 0.000 0.000 0.279 173 L C 1.296 178.088 176.870 -0.129 0.000 1.108 173 L CA 0.077 54.788 54.840 -0.215 0.000 0.852 173 L CB 1.445 43.358 42.059 -0.244 0.000 1.169 173 L HN 0.934 nan 8.230 nan 0.000 0.452 174 Q N 1.938 121.652 119.800 -0.143 0.000 1.990 174 Q HA -0.004 4.336 4.340 0.000 0.000 0.195 174 Q C 0.467 176.407 176.000 -0.099 0.000 0.977 174 Q CA 1.020 56.770 55.803 -0.089 0.000 0.828 174 Q CB 0.577 29.273 28.738 -0.069 0.000 0.896 174 Q HN 0.591 nan 8.270 nan 0.000 0.447 175 S N 0.588 116.210 115.700 -0.129 0.000 2.708 175 S HA 0.254 4.724 4.470 0.000 0.000 0.141 175 S C -1.335 173.162 174.600 -0.172 0.000 1.349 175 S CA -0.010 58.116 58.200 -0.123 0.000 1.206 175 S CB -0.345 62.804 63.200 -0.085 0.000 1.603 175 S HN 0.360 nan 8.310 nan 0.000 0.415 176 D N 0.448 120.704 120.400 -0.240 0.000 2.911 176 D HA -0.138 4.503 4.640 0.000 0.000 0.199 176 D C -0.198 175.877 176.300 -0.375 0.000 1.041 176 D CA 1.137 54.926 54.000 -0.351 0.000 1.013 176 D CB -1.170 39.432 40.800 -0.331 0.000 1.093 176 D HN 0.513 nan 8.370 nan 0.000 0.431 177 L N -0.454 120.596 121.223 -0.289 0.000 2.323 177 L HA 0.552 4.892 4.340 0.000 0.000 0.265 177 L C -0.424 176.222 176.870 -0.373 0.000 1.012 177 L CA -1.054 53.646 54.840 -0.232 0.000 0.820 177 L CB 1.327 43.313 42.059 -0.121 0.000 1.334 177 L HN -0.235 nan 8.230 nan 0.000 0.427 178 Y N -0.142 119.935 120.300 -0.373 0.000 2.341 178 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 178 Y C 0.182 175.784 175.900 -0.497 0.000 1.014 178 Y CA -0.531 57.240 58.100 -0.549 0.000 1.111 178 Y CB 2.151 39.948 38.460 -1.105 0.000 1.194 178 Y HN 0.395 nan 8.280 nan 0.000 0.462 179 T N 5.247 119.799 114.554 -0.004 0.000 2.855 179 T HA 0.685 5.035 4.350 0.000 0.000 0.281 179 T C -1.165 173.651 174.700 0.193 0.000 1.007 179 T CA -0.698 61.466 62.100 0.107 0.000 1.009 179 T CB 1.275 70.191 68.868 0.081 0.000 0.983 179 T HN 0.561 nan 8.240 nan 0.000 0.455 180 L N 1.940 123.316 121.223 0.254 0.000 2.424 180 L HA 0.852 5.192 4.340 0.000 0.000 0.258 180 L C -0.852 176.136 176.870 0.196 0.000 0.995 180 L CA -0.453 54.529 54.840 0.236 0.000 0.821 180 L CB 2.109 44.326 42.059 0.263 0.000 1.383 180 L HN 0.822 nan 8.230 nan 0.000 0.410 181 S N 1.530 117.373 115.700 0.237 0.000 2.595 181 S HA 0.792 5.262 4.470 0.000 0.000 0.281 181 S C -1.071 173.766 174.600 0.395 0.000 1.117 181 S CA -0.605 57.749 58.200 0.257 0.000 0.873 181 S CB 1.844 65.161 63.200 0.196 0.000 1.108 181 S HN 0.760 nan 8.310 nan 0.000 0.477 182 S N 0.873 116.794 115.700 0.368 0.000 2.538 182 S HA 0.785 5.255 4.470 0.000 0.000 0.288 182 S C -0.654 174.259 174.600 0.522 0.000 1.108 182 S CA -0.386 58.078 58.200 0.440 0.000 0.971 182 S CB 1.272 64.691 63.200 0.365 0.000 1.041 182 S HN 1.417 nan 8.310 nan 0.000 0.483 183 S N 2.556 118.512 115.700 0.427 0.000 2.568 183 S HA 0.868 5.339 4.470 0.000 0.000 0.302 183 S C -0.840 173.706 174.600 -0.090 0.000 1.082 183 S CA -0.734 57.593 58.200 0.212 0.000 1.009 183 S CB 1.589 64.946 63.200 0.261 0.000 1.069 183 S HN 1.029 nan 8.310 nan 0.000 0.500 184 V N 1.424 121.073 119.914 -0.442 0.000 2.808 184 V HA 0.711 4.831 4.120 0.000 0.000 0.308 184 V C -1.222 174.611 176.094 -0.434 0.000 1.099 184 V CA -0.139 61.770 62.300 -0.651 0.000 0.920 184 V CB 2.250 33.254 31.823 -1.364 0.000 1.014 184 V HN 1.154 nan 8.190 nan 0.000 0.425 185 T N 6.059 120.432 114.554 -0.301 0.000 2.792 185 T HA 0.709 5.059 4.350 0.000 0.000 0.280 185 T C -0.604 173.992 174.700 -0.172 0.000 0.990 185 T CA -0.345 61.636 62.100 -0.197 0.000 0.960 185 T CB 1.354 70.158 68.868 -0.106 0.000 0.939 185 T HN 1.200 nan 8.240 nan 0.000 0.439 186 V N 1.223 121.053 119.914 -0.140 0.000 3.007 186 V HA 0.794 4.914 4.120 0.000 0.000 0.311 186 V C -3.167 172.912 176.094 -0.025 0.000 1.120 186 V CA -3.373 58.875 62.300 -0.087 0.000 0.980 186 V CB 1.847 33.614 31.823 -0.093 0.000 1.033 186 V HN 0.469 nan 8.190 nan 0.000 0.429 187 P HA 0.150 nan 4.420 nan 0.000 0.265 187 P C 1.034 178.369 177.300 0.058 0.000 1.193 187 P CA 0.587 63.700 63.100 0.022 0.000 0.765 187 P CB 0.823 32.534 31.700 0.019 0.000 0.823 188 S N 0.370 116.109 115.700 0.065 0.000 2.469 188 S HA -0.134 4.336 4.470 0.000 0.000 0.238 188 S C 1.748 176.401 174.600 0.089 0.000 0.998 188 S CA 1.200 59.462 58.200 0.103 0.000 0.957 188 S CB -0.900 62.349 63.200 0.082 0.000 0.764 188 S HN 0.344 nan 8.310 nan 0.000 0.514 189 S N 1.822 117.557 115.700 0.058 0.000 2.423 189 S HA -0.052 4.418 4.470 0.000 0.000 0.231 189 S C 2.157 176.786 174.600 0.048 0.000 1.014 189 S CA 1.433 59.656 58.200 0.038 0.000 0.965 189 S CB -0.550 62.666 63.200 0.026 0.000 0.785 189 S HN 0.954 nan 8.310 nan 0.000 0.495 190 T N -3.136 111.468 114.554 0.084 0.000 3.054 190 T HA 0.083 4.433 4.350 0.000 0.000 0.259 190 T C -0.012 174.791 174.700 0.172 0.000 1.092 190 T CA -0.046 62.114 62.100 0.101 0.000 1.121 190 T CB -0.029 68.894 68.868 0.091 0.000 0.912 190 T HN 0.457 nan 8.240 nan 0.000 0.489 191 W N 2.108 123.403 121.300 -0.008 0.000 3.097 191 W HA 0.504 5.164 4.660 0.000 0.000 0.335 191 W C -2.567 173.951 176.519 -0.000 0.000 1.114 191 W CA -2.100 55.243 57.345 -0.002 0.000 1.231 191 W CB 2.045 31.498 29.460 -0.011 0.000 1.388 191 W HN -0.245 nan 8.180 nan 0.000 0.485 192 P HA -0.040 nan 4.420 nan 0.000 0.249 192 P C 1.183 178.180 177.300 -0.504 0.000 1.229 192 P CA 0.980 63.246 63.100 -1.389 0.000 0.788 192 P CB 0.249 31.055 31.700 -1.490 0.000 1.072 193 S N -1.105 114.438 115.700 -0.262 0.000 2.500 193 S HA -0.061 4.409 4.470 0.000 0.000 0.239 193 S C 0.710 175.270 174.600 -0.066 0.000 0.989 193 S CA 0.463 58.581 58.200 -0.137 0.000 0.951 193 S CB -0.541 62.609 63.200 -0.083 0.000 0.759 193 S HN 0.173 nan 8.310 nan 0.000 0.523 194 E N 1.293 121.477 120.200 -0.025 0.000 2.343 194 E HA 0.335 4.685 4.350 0.000 0.000 0.270 194 E C -0.846 175.828 176.600 0.124 0.000 0.895 194 E CA -0.567 55.860 56.400 0.045 0.000 0.767 194 E CB 1.851 31.592 29.700 0.068 0.000 1.248 194 E HN 0.342 nan 8.360 nan 0.000 0.440 195 T N -1.604 113.029 114.554 0.131 0.000 2.780 195 T HA 0.423 4.773 4.350 0.000 0.000 0.294 195 T C 0.149 174.990 174.700 0.235 0.000 0.949 195 T CA -0.733 61.484 62.100 0.195 0.000 1.074 195 T CB 0.760 69.708 68.868 0.132 0.000 0.910 195 T HN 0.280 nan 8.240 nan 0.000 0.501 196 V N 2.208 122.316 119.914 0.324 0.000 2.513 196 V HA 0.864 4.984 4.120 0.000 0.000 0.299 196 V C -0.677 175.597 176.094 0.298 0.000 1.035 196 V CA -0.246 62.215 62.300 0.268 0.000 0.889 196 V CB 1.879 33.801 31.823 0.166 0.000 0.988 196 V HN 1.111 nan 8.190 nan 0.000 0.440 197 T N 5.578 120.317 114.554 0.307 0.000 2.971 197 T HA 0.404 4.754 4.350 0.000 0.000 0.304 197 T C -0.390 174.385 174.700 0.126 0.000 1.038 197 T CA -0.216 62.008 62.100 0.207 0.000 1.007 197 T CB 0.911 69.848 68.868 0.116 0.000 1.055 197 T HN 1.289 nan 8.240 nan 0.000 0.451 198 c N 3.986 122.474 118.600 -0.187 0.000 2.435 198 c HA 0.603 5.174 4.570 0.000 0.000 0.375 198 c C 0.188 174.050 174.090 -0.379 0.000 1.281 198 c CA -1.158 54.738 56.329 -0.722 0.000 1.963 198 c CB -0.648 41.027 42.510 -1.393 0.000 2.490 198 c HN 0.770 nan 8.230 nan 0.000 0.557 199 N N 3.563 122.058 118.700 -0.342 0.000 2.439 199 N HA 0.374 5.114 4.740 0.000 0.000 0.249 199 N C -0.830 174.538 175.510 -0.235 0.000 1.003 199 N CA -0.238 52.682 53.050 -0.218 0.000 0.942 199 N CB 1.681 40.084 38.487 -0.140 0.000 1.115 199 N HN 0.647 nan 8.380 nan 0.000 0.505 200 V N 1.138 120.932 119.914 -0.201 0.000 2.394 200 V HA 0.642 4.762 4.120 0.000 0.000 0.282 200 V C 0.166 176.178 176.094 -0.136 0.000 1.031 200 V CA -0.838 61.349 62.300 -0.189 0.000 0.881 200 V CB 1.178 32.880 31.823 -0.203 0.000 0.982 200 V HN 0.755 nan 8.190 nan 0.000 0.451 201 A N 3.636 126.382 122.820 -0.123 0.000 2.319 201 A HA 0.615 4.935 4.320 0.000 0.000 0.310 201 A C -0.669 176.879 177.584 -0.061 0.000 1.152 201 A CA -0.489 51.499 52.037 -0.082 0.000 0.783 201 A CB 0.611 19.567 19.000 -0.074 0.000 1.184 201 A HN 0.973 nan 8.150 nan 0.000 0.474 202 H N 4.159 123.130 119.070 -0.165 0.000 2.792 202 H HA 0.316 4.872 4.556 0.000 0.000 0.298 202 H C -2.628 172.637 175.328 -0.106 0.000 1.042 202 H CA -2.069 53.873 56.048 -0.177 0.000 1.300 202 H CB 1.162 30.790 29.762 -0.223 0.000 1.431 202 H HN 0.348 nan 8.280 nan 0.000 0.496 203 P HA -0.036 nan 4.420 nan 0.000 0.235 203 P C -0.961 176.146 177.300 -0.322 0.000 1.080 203 P CA 0.820 63.770 63.100 -0.250 0.000 1.096 203 P CB -0.211 31.373 31.700 -0.193 0.000 1.085 204 A N 2.557 125.252 122.820 -0.208 0.000 1.804 204 A HA 0.243 4.563 4.320 0.000 0.000 0.234 204 A C 1.136 178.672 177.584 -0.079 0.000 2.851 204 A CA 0.178 52.124 52.037 -0.152 0.000 2.182 204 A CB -1.316 17.566 19.000 -0.195 0.000 0.246 204 A HN 0.264 nan 8.150 nan 0.000 0.983 205 S N -0.675 114.991 115.700 -0.056 0.000 1.988 205 S HA -0.310 4.160 4.470 0.000 0.000 0.231 205 S C 1.202 175.785 174.600 -0.027 0.000 0.994 205 S CA 2.852 61.033 58.200 -0.032 0.000 1.876 205 S CB -1.501 61.691 63.200 -0.013 0.000 2.008 205 S HN 2.613 nan 8.310 nan 0.000 0.530 206 S N 1.710 117.405 115.700 -0.008 0.000 2.642 206 S HA 0.339 4.809 4.470 0.000 0.000 0.308 206 S C -0.174 174.417 174.600 -0.014 0.000 1.255 206 S CA 1.424 59.629 58.200 0.009 0.000 1.057 206 S CB 0.175 63.415 63.200 0.067 0.000 0.785 206 S HN 0.864 nan 8.310 nan 0.000 0.500 207 T N 5.903 120.441 114.554 -0.026 0.000 3.842 207 T HA 0.339 4.689 4.350 0.000 0.000 0.336 207 T C -1.680 172.994 174.700 -0.044 0.000 0.900 207 T CA -0.785 61.290 62.100 -0.041 0.000 1.022 207 T CB 0.103 68.949 68.868 -0.037 0.000 1.068 207 T HN 0.660 nan 8.240 nan 0.000 0.464 208 K N 2.985 123.348 120.400 -0.061 0.000 2.324 208 K HA 0.662 4.982 4.320 0.000 0.000 0.253 208 K C -0.091 176.468 176.600 -0.069 0.000 0.932 208 K CA -1.098 55.155 56.287 -0.056 0.000 0.799 208 K CB 2.627 35.092 32.500 -0.058 0.000 1.154 208 K HN 0.485 nan 8.250 nan 0.000 0.425 209 V N -0.326 119.560 119.914 -0.046 0.000 2.498 209 V HA 0.361 4.481 4.120 0.000 0.000 0.279 209 V C -0.843 175.235 176.094 -0.027 0.000 1.048 209 V CA -0.049 62.224 62.300 -0.044 0.000 0.967 209 V CB 1.207 33.020 31.823 -0.018 0.000 0.988 209 V HN 0.721 nan 8.190 nan 0.000 0.473 210 D N 3.921 124.301 120.400 -0.033 0.000 2.421 210 D HA 0.277 4.917 4.640 0.000 0.000 0.254 210 D C -0.317 176.018 176.300 0.057 0.000 1.238 210 D CA -0.288 53.718 54.000 0.010 0.000 0.919 210 D CB 1.290 42.090 40.800 -0.002 0.000 1.152 210 D HN 0.853 nan 8.370 nan 0.000 0.552 211 K N 3.018 123.471 120.400 0.088 0.000 2.412 211 K HA 0.072 4.392 4.320 0.000 0.000 0.284 211 K C 0.055 176.766 176.600 0.186 0.000 1.046 211 K CA -0.614 55.758 56.287 0.142 0.000 0.999 211 K CB 0.481 33.057 32.500 0.127 0.000 0.941 211 K HN 0.070 nan 8.250 nan 0.000 0.474 212 K N 6.102 126.650 120.400 0.247 0.000 2.349 212 K HA 0.199 4.519 4.320 0.000 0.000 0.288 212 K C -0.542 176.314 176.600 0.426 0.000 1.058 212 K CA 0.060 56.508 56.287 0.269 0.000 0.953 212 K CB 0.112 32.712 32.500 0.168 0.000 0.997 212 K HN 0.492 nan 8.250 nan 0.000 0.477 213 I N 2.374 123.155 120.570 0.350 0.000 2.646 213 I HA 0.264 4.434 4.170 0.000 0.000 0.299 213 I C -0.096 176.244 176.117 0.372 0.000 1.036 213 I CA -1.933 59.566 61.300 0.331 0.000 1.074 213 I CB 2.101 40.204 38.000 0.171 0.000 1.258 213 I HN 0.253 nan 8.210 nan 0.000 0.430 214 V N 3.285 123.372 119.914 0.287 0.000 2.763 214 V HA 0.128 4.248 4.120 0.000 0.000 0.306 214 V C -2.019 174.157 176.094 0.137 0.000 1.059 214 V CA -0.969 61.464 62.300 0.222 0.000 1.138 214 V CB -0.715 31.109 31.823 0.001 0.000 0.940 214 V HN 0.636 nan 8.190 nan 0.000 0.489 215 P HA 0.364 nan 4.420 nan 0.000 0.288 215 P C -0.374 176.957 177.300 0.053 0.000 1.267 215 P CA -0.927 62.222 63.100 0.082 0.000 0.815 215 P CB 0.768 32.515 31.700 0.078 0.000 0.989 216 R N 2.297 122.820 120.500 0.038 0.000 2.538 216 R HA -0.008 4.332 4.340 0.000 0.000 0.282 216 R C 0.515 176.828 176.300 0.022 0.000 1.009 216 R CA 0.765 56.880 56.100 0.024 0.000 1.063 216 R CB -0.346 29.965 30.300 0.019 0.000 0.945 216 R HN 0.788 nan 8.270 nan 0.000 0.414 217 D N 0.000 120.410 120.400 0.017 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.009 54.000 0.016 0.000 0.868 217 D CB 0.000 40.807 40.800 0.011 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683