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 3c7t_1_B DATA FIRST_RESID 72 DATA SEQUENCE RRWVFALRHG ERVDLTYGPW VPHCFENDTY VRKDLNLPLK LAHRAGGKGG DATA SEQUENCE YVKDTPLTRL GWFQAQLVGE GMRMAGVSIK HVYASPALRC VETAQGFLDG DATA SEQUENCE LRADPSVKIK VEPGLFEFKN WHMPKGIDFM TPIELCKAGL NVDMTYKPYV DATA SEQUENCE EMDASAETMD EFFKRGEVAM QAAVNDTEKD GGNVIFIGHA ITLDQMVGAL DATA SEQUENCE HRLRDDMEDV QPYEIGRNLL KVPYCALGAM RGKPWDVVSP PCPPSINSSS DATA SEQUENCE GRFDWRILI 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 72 R HA 0.000 nan 4.340 nan 0.000 0.208 72 R C 0.000 176.177 176.300 -0.205 0.000 0.893 72 R CA 0.000 55.956 56.100 -0.240 0.000 0.921 72 R CB 0.000 30.107 30.300 -0.322 0.000 0.687 73 R N -0.127 120.265 120.500 -0.180 0.000 2.939 73 R HA 0.579 4.919 4.340 -0.000 0.000 0.254 73 R C -1.211 175.054 176.300 -0.059 0.000 1.123 73 R CA -0.887 55.186 56.100 -0.044 0.000 1.020 73 R CB 1.268 31.643 30.300 0.124 0.000 1.206 73 R HN 0.378 nan 8.270 nan 0.000 0.491 74 W N 0.444 121.752 121.300 0.013 0.000 2.496 74 W HA 0.542 5.202 4.660 -0.000 0.000 0.327 74 W C -0.794 175.536 176.519 -0.314 0.000 1.086 74 W CA -0.605 56.595 57.345 -0.241 0.000 1.222 74 W CB 2.007 31.167 29.460 -0.500 0.000 1.304 74 W HN 0.127 nan 8.180 nan 0.000 0.547 75 V N 4.139 123.946 119.914 -0.177 0.000 2.487 75 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 75 V C -0.770 175.092 176.094 -0.386 0.000 1.028 75 V CA -1.006 61.119 62.300 -0.292 0.000 0.860 75 V CB 0.864 32.492 31.823 -0.324 0.000 0.991 75 V HN 0.268 nan 8.190 nan 0.000 0.427 76 F N 2.318 122.268 119.950 -0.001 0.000 2.538 76 F HA 0.875 5.402 4.527 -0.000 0.000 0.325 76 F C 0.392 176.190 175.800 -0.002 0.000 1.066 76 F CA -0.790 57.210 58.000 -0.000 0.000 0.946 76 F CB 2.090 41.042 39.000 -0.081 0.000 1.199 76 F HN 0.541 nan 8.300 nan 0.000 0.473 77 A N 2.569 125.537 122.820 0.247 0.000 2.374 77 A HA 0.818 5.137 4.320 -0.000 0.000 0.305 77 A C -2.094 175.533 177.584 0.072 0.000 1.053 77 A CA -0.613 51.533 52.037 0.182 0.000 0.726 77 A CB 1.456 20.566 19.000 0.184 0.000 1.229 77 A HN 0.696 nan 8.150 nan 0.000 0.431 78 L N 1.857 123.081 121.223 0.002 0.000 2.409 78 L HA 0.594 4.933 4.340 -0.000 0.000 0.272 78 L C 0.002 176.831 176.870 -0.068 0.000 0.980 78 L CA -0.346 54.447 54.840 -0.078 0.000 0.826 78 L CB 1.761 43.692 42.059 -0.214 0.000 1.268 78 L HN 0.836 nan 8.230 nan 0.000 0.407 79 R N 2.190 122.642 120.500 -0.080 0.000 2.539 79 R HA 0.288 4.627 4.340 -0.000 0.000 0.275 79 R C -0.445 175.749 176.300 -0.176 0.000 1.077 79 R CA -0.392 55.618 56.100 -0.149 0.000 1.097 79 R CB 0.457 30.646 30.300 -0.185 0.000 1.018 79 R HN 0.893 nan 8.270 nan 0.000 0.483 80 H N 0.779 119.832 119.070 -0.029 0.000 2.983 80 H HA 0.173 4.729 4.556 -0.000 0.000 0.361 80 H C 0.559 175.894 175.328 0.013 0.000 1.145 80 H CA 0.074 56.091 56.048 -0.051 0.000 1.404 80 H CB 0.193 29.914 29.762 -0.069 0.000 1.356 80 H HN 0.717 nan 8.280 nan 0.000 0.612 81 G N -0.059 108.781 108.800 0.068 0.000 2.553 81 G HA2 0.102 4.062 3.960 -0.000 0.000 0.278 81 G HA3 0.102 4.062 3.960 -0.000 0.000 0.278 81 G C -0.567 174.113 174.900 -0.367 0.000 1.349 81 G CA -0.607 44.446 45.100 -0.079 0.000 1.037 81 G HN 0.933 nan 8.290 nan 0.000 0.508 82 E N -0.369 119.353 120.200 -0.797 0.000 2.465 82 E HA 0.050 4.399 4.350 -0.000 0.000 0.260 82 E C 0.071 176.381 176.600 -0.483 0.000 0.980 82 E CA 0.198 55.860 56.400 -1.229 0.000 0.927 82 E CB 0.344 29.688 29.700 -0.593 0.000 0.934 82 E HN 0.248 nan 8.360 nan 0.000 0.459 83 R N 3.062 123.370 120.500 -0.318 0.000 2.349 83 R HA 0.137 4.477 4.340 -0.000 0.000 0.299 83 R C 1.188 177.464 176.300 -0.039 0.000 1.027 83 R CA -0.680 55.368 56.100 -0.088 0.000 0.958 83 R CB 1.338 31.660 30.300 0.038 0.000 1.047 83 R HN 0.444 nan 8.270 nan 0.000 0.468 84 V N 2.402 122.259 119.914 -0.095 0.000 2.287 84 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 84 V C 1.814 177.864 176.094 -0.072 0.000 1.053 84 V CA 2.415 64.600 62.300 -0.193 0.000 1.027 84 V CB -0.486 30.894 31.823 -0.738 0.000 0.646 84 V HN 0.894 nan 8.190 nan 0.000 0.447 85 D N 0.084 120.497 120.400 0.023 0.000 2.218 85 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 85 D C 1.777 178.192 176.300 0.191 0.000 0.976 85 D CA 1.327 55.453 54.000 0.211 0.000 0.853 85 D CB -0.466 40.508 40.800 0.290 0.000 0.939 85 D HN 0.463 nan 8.370 nan 0.000 0.481 86 L N -0.310 121.003 121.223 0.150 0.000 2.529 86 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 86 L C 1.719 178.649 176.870 0.100 0.000 1.113 86 L CA 0.697 55.625 54.840 0.147 0.000 0.861 86 L CB -0.041 42.139 42.059 0.202 0.000 1.012 86 L HN 0.021 nan 8.230 nan 0.000 0.461 87 T N -1.691 112.899 114.554 0.061 0.000 3.040 87 T HA 0.096 4.445 4.350 -0.000 0.000 0.252 87 T C 0.045 174.557 174.700 -0.313 0.000 1.064 87 T CA 0.590 62.618 62.100 -0.120 0.000 1.110 87 T CB 0.075 68.839 68.868 -0.173 0.000 0.921 87 T HN -0.002 nan 8.240 nan 0.000 0.480 88 Y N -0.223 120.091 120.300 0.023 0.000 2.659 88 Y HA 0.666 5.216 4.550 -0.001 0.000 0.333 88 Y C 1.179 177.159 175.900 0.135 0.000 1.064 88 Y CA -1.274 56.867 58.100 0.068 0.000 1.141 88 Y CB 0.739 39.241 38.460 0.070 0.000 1.316 88 Y HN 0.026 nan 8.280 nan 0.000 0.509 89 G N 0.269 109.261 108.800 0.319 0.000 3.229 89 G HA2 0.179 4.139 3.960 -0.000 0.000 0.165 89 G HA3 0.179 4.139 3.960 -0.000 0.000 0.165 89 G C -2.048 173.040 174.900 0.312 0.000 1.753 89 G CA -0.672 44.572 45.100 0.239 0.000 1.054 89 G HN 0.476 nan 8.290 nan 0.000 0.544 90 P HA 0.054 nan 4.420 nan 0.000 0.230 90 P C 0.712 178.121 177.300 0.183 0.000 1.791 90 P CA -0.378 62.815 63.100 0.155 0.000 1.020 90 P CB -0.442 31.316 31.700 0.097 0.000 1.977 91 W N 1.366 122.755 121.300 0.148 0.000 2.436 91 W HA -0.089 4.570 4.660 -0.001 0.000 0.284 91 W C 0.714 177.369 176.519 0.226 0.000 1.225 91 W CA 0.204 57.641 57.345 0.153 0.000 1.271 91 W CB -1.602 27.884 29.460 0.043 0.000 1.114 91 W HN -0.130 nan 8.180 nan 0.000 0.559 92 V N 3.648 123.084 119.914 -0.797 0.000 2.244 92 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 92 V C 0.119 176.179 176.094 -0.057 0.000 1.042 92 V CA 2.788 64.731 62.300 -0.594 0.000 1.006 92 V CB -2.185 29.166 31.823 -0.787 0.000 0.641 92 V HN -0.073 nan 8.190 nan 0.000 0.446 93 P HA -0.184 nan 4.420 nan 0.000 0.220 93 P C 1.358 178.725 177.300 0.111 0.000 1.148 93 P CA 1.716 64.835 63.100 0.031 0.000 0.803 93 P CB -0.084 31.623 31.700 0.011 0.000 0.782 94 H N -0.512 118.593 119.070 0.058 0.000 2.363 94 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 94 H C 1.655 177.023 175.328 0.066 0.000 1.074 94 H CA 1.882 57.975 56.048 0.075 0.000 1.354 94 H CB -0.605 29.223 29.762 0.109 0.000 1.397 94 H HN 0.031 nan 8.280 nan 0.000 0.516 95 C N -0.322 119.040 119.300 0.103 0.000 2.512 95 C HA 0.168 4.628 4.460 -0.000 0.000 0.276 95 C C 0.368 175.275 174.990 -0.138 0.000 1.368 95 C CA -0.369 58.618 59.018 -0.053 0.000 1.755 95 C CB -0.907 26.898 27.740 0.109 0.000 2.008 95 C HN 0.274 nan 8.230 nan 0.000 0.511 96 F N 1.910 121.847 119.950 -0.022 0.000 2.424 96 F HA 0.314 4.841 4.527 -0.000 0.000 0.356 96 F C 0.388 176.161 175.800 -0.045 0.000 1.110 96 F CA -0.019 57.978 58.000 -0.005 0.000 1.161 96 F CB 0.269 39.271 39.000 0.004 0.000 1.115 96 F HN 0.062 nan 8.300 nan 0.000 0.507 97 E N 4.909 125.150 120.200 0.068 0.000 2.014 97 E HA 0.241 4.591 4.350 -0.000 0.000 0.275 97 E C 0.099 176.751 176.600 0.088 0.000 0.997 97 E CA -0.072 56.352 56.400 0.040 0.000 0.804 97 E CB 0.189 29.875 29.700 -0.024 0.000 1.090 97 E HN 0.563 nan 8.360 nan 0.000 0.401 98 N N 2.800 121.556 118.700 0.094 0.000 1.504 98 N HA -0.252 4.487 4.740 -0.000 0.000 0.155 98 N C -0.030 175.581 175.510 0.168 0.000 0.736 98 N CA 1.284 54.390 53.050 0.094 0.000 1.095 98 N CB -0.726 37.800 38.487 0.064 0.000 1.315 98 N HN 0.471 nan 8.380 nan 0.000 0.467 99 D N 1.521 122.029 120.400 0.181 0.000 2.402 99 D HA 0.121 4.761 4.640 -0.000 0.000 0.216 99 D C -0.044 176.479 176.300 0.371 0.000 1.128 99 D CA 0.465 54.635 54.000 0.283 0.000 0.833 99 D CB 0.130 41.038 40.800 0.180 0.000 0.971 99 D HN 0.513 nan 8.370 nan 0.000 0.503 100 T N -1.265 113.431 114.554 0.237 0.000 2.743 100 T HA 0.250 4.600 4.350 -0.000 0.000 0.292 100 T C -0.181 174.456 174.700 -0.104 0.000 0.972 100 T CA -0.847 61.310 62.100 0.094 0.000 0.967 100 T CB 1.012 69.899 68.868 0.032 0.000 0.926 100 T HN -0.048 nan 8.240 nan 0.000 0.459 101 Y N 4.295 124.301 120.300 -0.491 0.000 2.425 101 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 101 Y C -0.880 174.775 175.900 -0.408 0.000 1.157 101 Y CA -0.594 56.974 58.100 -0.886 0.000 1.372 101 Y CB 0.586 38.471 38.460 -0.959 0.000 1.253 101 Y HN 0.603 nan 8.280 nan 0.000 0.536 102 V N 7.932 127.242 119.914 -1.007 0.000 2.487 102 V HA 0.369 4.488 4.120 -0.000 0.000 0.298 102 V C -0.246 175.215 176.094 -1.054 0.000 1.028 102 V CA -1.220 60.614 62.300 -0.776 0.000 0.860 102 V CB 1.494 33.072 31.823 -0.409 0.000 0.991 102 V HN 0.752 nan 8.190 nan 0.000 0.427 103 R N 3.995 124.006 120.500 -0.815 0.000 2.351 103 R HA 0.208 4.548 4.340 -0.000 0.000 0.318 103 R C 0.404 176.561 176.300 -0.238 0.000 1.055 103 R CA -0.132 55.677 56.100 -0.485 0.000 0.968 103 R CB 0.420 30.601 30.300 -0.198 0.000 0.974 103 R HN 0.579 nan 8.270 nan 0.000 0.439 104 K N 2.452 122.773 120.400 -0.131 0.000 2.358 104 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 104 K C -0.719 175.928 176.600 0.079 0.000 1.030 104 K CA 0.082 56.370 56.287 0.002 0.000 1.097 104 K CB 0.491 33.059 32.500 0.114 0.000 0.862 104 K HN 0.626 nan 8.250 nan 0.000 0.534 105 D N -0.794 119.640 120.400 0.057 0.000 2.717 105 D HA 0.202 4.842 4.640 -0.000 0.000 0.223 105 D C 0.584 176.934 176.300 0.084 0.000 1.240 105 D CA -0.477 53.595 54.000 0.120 0.000 0.801 105 D CB 1.356 42.307 40.800 0.252 0.000 1.556 105 D HN -0.237 nan 8.370 nan 0.000 0.462 106 L N 1.949 123.225 121.223 0.088 0.000 2.291 106 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 106 L C 1.529 178.433 176.870 0.057 0.000 1.120 106 L CA 0.627 55.496 54.840 0.050 0.000 0.799 106 L CB -0.300 41.780 42.059 0.035 0.000 0.925 106 L HN 0.443 nan 8.230 nan 0.000 0.446 107 N N -0.193 118.580 118.700 0.121 0.000 2.336 107 N HA 0.100 4.839 4.740 -0.000 0.000 0.189 107 N C 0.286 175.872 175.510 0.126 0.000 1.113 107 N CA 0.109 53.243 53.050 0.139 0.000 0.858 107 N CB 0.212 38.799 38.487 0.166 0.000 0.970 107 N HN 0.154 nan 8.380 nan 0.000 0.471 108 L N 0.827 122.074 121.223 0.041 0.000 2.421 108 L HA 0.439 4.779 4.340 -0.000 0.000 0.263 108 L C -1.896 174.961 176.870 -0.020 0.000 1.122 108 L CA -2.133 52.654 54.840 -0.090 0.000 0.804 108 L CB 0.683 42.664 42.059 -0.131 0.000 1.150 108 L HN -0.030 nan 8.230 nan 0.000 0.457 109 P HA -0.014 nan 4.420 nan 0.000 0.266 109 P C 0.621 177.958 177.300 0.062 0.000 1.193 109 P CA 0.154 63.224 63.100 -0.050 0.000 0.770 109 P CB 0.514 32.119 31.700 -0.158 0.000 0.836 110 L N 1.316 122.536 121.223 -0.005 0.000 2.093 110 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 110 L C 1.296 178.250 176.870 0.140 0.000 1.085 110 L CA 1.607 56.468 54.840 0.036 0.000 0.755 110 L CB -0.500 41.534 42.059 -0.042 0.000 0.904 110 L HN 0.519 nan 8.230 nan 0.000 0.435 111 K N -0.830 119.604 120.400 0.057 0.000 2.548 111 K HA 0.593 4.913 4.320 -0.000 0.000 0.282 111 K C -1.421 175.062 176.600 -0.196 0.000 1.006 111 K CA -0.845 55.465 56.287 0.038 0.000 0.892 111 K CB 2.085 34.607 32.500 0.038 0.000 1.499 111 K HN -0.158 nan 8.250 nan 0.000 0.433 112 L N 1.192 122.261 121.223 -0.256 0.000 2.385 112 L HA 0.556 4.896 4.340 -0.000 0.000 0.273 112 L C -0.214 176.684 176.870 0.047 0.000 0.990 112 L CA -1.090 53.594 54.840 -0.260 0.000 0.821 112 L CB 2.070 43.761 42.059 -0.613 0.000 1.279 112 L HN 0.954 nan 8.230 nan 0.000 0.412 113 A N 1.951 124.875 122.820 0.172 0.000 2.386 113 A HA 0.170 4.489 4.320 -0.000 0.000 0.248 113 A C -0.065 177.704 177.584 0.308 0.000 1.082 113 A CA -0.171 52.003 52.037 0.228 0.000 0.789 113 A CB 0.116 19.245 19.000 0.216 0.000 1.025 113 A HN 0.807 nan 8.150 nan 0.000 0.490 114 H N 1.433 120.604 119.070 0.168 0.000 2.897 114 H HA 0.274 4.830 4.556 -0.001 0.000 0.347 114 H C 0.172 175.557 175.328 0.095 0.000 1.068 114 H CA 0.918 57.050 56.048 0.141 0.000 1.426 114 H CB 0.356 30.172 29.762 0.091 0.000 1.410 114 H HN 0.729 nan 8.280 nan 0.000 0.597 115 R N 2.371 122.582 120.500 -0.481 0.000 2.740 115 R HA 0.559 4.899 4.340 -0.000 0.000 0.273 115 R C 0.059 176.102 176.300 -0.427 0.000 0.998 115 R CA -0.414 55.495 56.100 -0.318 0.000 0.900 115 R CB 1.063 31.169 30.300 -0.323 0.000 1.223 115 R HN 0.426 nan 8.270 nan 0.000 0.466 116 A N 1.517 124.233 122.820 -0.175 0.000 1.978 116 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 116 A C 1.789 179.284 177.584 -0.149 0.000 1.170 116 A CA 1.822 53.801 52.037 -0.097 0.000 0.636 116 A CB -0.894 18.088 19.000 -0.031 0.000 0.810 116 A HN 0.899 nan 8.150 nan 0.000 0.448 117 G N -1.695 106.984 108.800 -0.202 0.000 2.985 117 G HA2 0.431 4.391 3.960 -0.000 0.000 0.209 117 G HA3 0.431 4.391 3.960 -0.000 0.000 0.209 117 G C 1.036 175.799 174.900 -0.228 0.000 1.165 117 G CA 0.598 45.579 45.100 -0.197 0.000 0.776 117 G HN 1.533 nan 8.290 nan 0.000 0.541 118 G N 1.085 109.717 108.800 -0.279 0.000 2.645 118 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.246 118 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.246 118 G C 1.136 175.876 174.900 -0.266 0.000 1.322 118 G CA 0.514 45.459 45.100 -0.259 0.000 0.898 118 G HN 0.764 nan 8.290 nan 0.000 0.573 119 K N -0.154 120.049 120.400 -0.329 0.000 2.147 119 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 119 K C 2.490 178.893 176.600 -0.327 0.000 1.049 119 K CA 2.081 58.076 56.287 -0.486 0.000 0.936 119 K CB -0.689 31.032 32.500 -1.299 0.000 0.722 119 K HN 1.116 nan 8.250 nan 0.000 0.446 120 G N 1.451 110.084 108.800 -0.278 0.000 2.469 120 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.220 120 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.220 120 G C 1.619 176.415 174.900 -0.174 0.000 1.136 120 G CA 0.888 45.868 45.100 -0.201 0.000 0.759 120 G HN 0.492 nan 8.290 nan 0.000 0.562 121 G N -0.084 108.577 108.800 -0.231 0.000 2.440 121 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 121 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 121 G C 1.591 176.349 174.900 -0.238 0.000 1.154 121 G CA 0.988 45.922 45.100 -0.278 0.000 0.767 121 G HN 0.444 nan 8.290 nan 0.000 0.552 122 Y N 0.455 120.724 120.300 -0.051 0.000 2.352 122 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 122 Y C 2.962 178.929 175.900 0.111 0.000 1.136 122 Y CA 0.332 58.478 58.100 0.077 0.000 1.227 122 Y CB -0.453 38.078 38.460 0.118 0.000 0.991 122 Y HN 0.048 nan 8.280 nan 0.000 0.545 123 V N 0.139 120.102 119.914 0.082 0.000 2.295 123 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 123 V C 2.005 178.159 176.094 0.101 0.000 1.049 123 V CA 2.037 64.374 62.300 0.061 0.000 1.024 123 V CB -0.468 31.319 31.823 -0.060 0.000 0.648 123 V HN 0.341 nan 8.190 nan 0.000 0.447 124 K N -0.498 119.921 120.400 0.032 0.000 2.296 124 K HA -0.024 4.295 4.320 -0.000 0.000 0.200 124 K C 0.368 177.001 176.600 0.055 0.000 1.048 124 K CA 0.904 57.199 56.287 0.013 0.000 0.966 124 K CB 0.117 32.575 32.500 -0.069 0.000 0.754 124 K HN 0.371 nan 8.250 nan 0.000 0.466 125 D N 0.733 121.191 120.400 0.097 0.000 2.429 125 D HA 0.024 4.664 4.640 -0.000 0.000 0.255 125 D C -1.226 175.222 176.300 0.246 0.000 1.257 125 D CA -0.199 53.883 54.000 0.137 0.000 0.890 125 D CB 0.830 41.663 40.800 0.055 0.000 1.267 125 D HN -0.187 nan 8.370 nan 0.000 0.521 126 T N 2.043 116.752 114.554 0.257 0.000 2.926 126 T HA 0.339 4.688 4.350 -0.000 0.000 0.307 126 T C -2.281 172.554 174.700 0.226 0.000 1.059 126 T CA -1.038 61.245 62.100 0.305 0.000 1.122 126 T CB 0.697 69.691 68.868 0.211 0.000 0.972 126 T HN 0.151 nan 8.240 nan 0.000 0.545 127 P HA 0.298 nan 4.420 nan 0.000 0.276 127 P C -0.331 176.973 177.300 0.007 0.000 1.261 127 P CA -0.573 62.593 63.100 0.110 0.000 0.800 127 P CB 0.420 32.129 31.700 0.016 0.000 1.066 128 L N 0.076 121.317 121.223 0.030 0.000 2.453 128 L HA 0.240 4.579 4.340 -0.000 0.000 0.261 128 L C 1.349 178.262 176.870 0.072 0.000 1.179 128 L CA -0.296 54.541 54.840 -0.005 0.000 0.813 128 L CB 0.131 42.134 42.059 -0.094 0.000 1.110 128 L HN 0.478 nan 8.230 nan 0.000 0.466 129 T N -1.470 113.107 114.554 0.038 0.000 2.726 129 T HA 0.147 4.496 4.350 -0.000 0.000 0.294 129 T C 1.350 176.177 174.700 0.212 0.000 1.013 129 T CA -0.691 61.460 62.100 0.085 0.000 0.996 129 T CB 0.754 69.670 68.868 0.080 0.000 1.016 129 T HN 0.440 nan 8.240 nan 0.000 0.529 130 R N -0.136 120.453 120.500 0.148 0.000 2.091 130 R HA -0.069 4.270 4.340 -0.000 0.000 0.238 130 R C 2.216 178.645 176.300 0.215 0.000 1.136 130 R CA 1.048 57.237 56.100 0.147 0.000 0.959 130 R CB -1.621 28.704 30.300 0.042 0.000 0.856 130 R HN 0.662 nan 8.270 nan 0.000 0.437 131 L N 0.558 121.874 121.223 0.155 0.000 2.083 131 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 131 L C 2.084 179.072 176.870 0.197 0.000 1.083 131 L CA 2.184 57.134 54.840 0.183 0.000 0.752 131 L CB -1.049 41.076 42.059 0.109 0.000 0.899 131 L HN 0.209 nan 8.230 nan 0.000 0.433 132 G N -1.249 107.616 108.800 0.108 0.000 2.422 132 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.218 132 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.218 132 G C 1.224 176.161 174.900 0.062 0.000 1.146 132 G CA 0.809 45.910 45.100 0.003 0.000 0.769 132 G HN 0.541 nan 8.290 nan 0.000 0.547 133 W N -0.160 121.168 121.300 0.047 0.000 2.355 133 W HA 0.061 4.721 4.660 -0.000 0.000 0.309 133 W C 2.209 178.791 176.519 0.104 0.000 1.206 133 W CA 0.686 58.071 57.345 0.067 0.000 1.284 133 W CB -0.671 28.830 29.460 0.067 0.000 1.145 133 W HN 0.150 nan 8.180 nan 0.000 0.502 134 F N 1.285 121.379 119.950 0.240 0.000 2.095 134 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 134 F C 2.355 178.205 175.800 0.083 0.000 1.104 134 F CA 2.220 60.299 58.000 0.131 0.000 1.232 134 F CB -0.909 38.145 39.000 0.090 0.000 0.987 134 F HN -0.071 nan 8.300 nan 0.000 0.475 135 Q N -0.094 119.737 119.800 0.052 0.000 2.077 135 Q HA -0.262 4.077 4.340 -0.000 0.000 0.206 135 Q C 2.450 178.401 176.000 -0.081 0.000 0.989 135 Q CA 1.949 57.725 55.803 -0.045 0.000 0.853 135 Q CB -0.626 28.131 28.738 0.032 0.000 0.907 135 Q HN 0.542 nan 8.270 nan 0.000 0.418 136 A N 0.823 123.621 122.820 -0.038 0.000 1.902 136 A HA -0.238 4.081 4.320 -0.000 0.000 0.217 136 A C 1.979 179.560 177.584 -0.006 0.000 1.181 136 A CA 1.417 53.444 52.037 -0.016 0.000 0.623 136 A CB -0.463 18.498 19.000 -0.065 0.000 0.818 136 A HN 0.351 nan 8.150 nan 0.000 0.443 137 Q N -0.546 119.227 119.800 -0.045 0.000 2.124 137 Q HA -0.101 4.238 4.340 -0.000 0.000 0.202 137 Q C 2.082 177.959 176.000 -0.205 0.000 0.977 137 Q CA 1.308 57.053 55.803 -0.096 0.000 0.850 137 Q CB -0.312 28.394 28.738 -0.053 0.000 0.901 137 Q HN 0.690 nan 8.270 nan 0.000 0.429 138 L N -0.163 120.869 121.223 -0.318 0.000 2.093 138 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 138 L C 2.342 179.107 176.870 -0.174 0.000 1.085 138 L CA 0.673 55.328 54.840 -0.308 0.000 0.755 138 L CB -0.403 41.424 42.059 -0.387 0.000 0.904 138 L HN 0.079 nan 8.230 nan 0.000 0.435 139 V N 0.108 119.958 119.914 -0.106 0.000 2.295 139 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 139 V C 2.637 178.699 176.094 -0.053 0.000 1.049 139 V CA 2.021 64.299 62.300 -0.036 0.000 1.024 139 V CB -1.330 30.520 31.823 0.045 0.000 0.648 139 V HN 0.562 nan 8.190 nan 0.000 0.447 140 G N -0.654 108.068 108.800 -0.130 0.000 2.418 140 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 140 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 140 G C 1.544 176.227 174.900 -0.362 0.000 1.158 140 G CA 0.987 45.756 45.100 -0.552 0.000 0.771 140 G HN 0.579 nan 8.290 nan 0.000 0.545 141 E N 0.358 120.414 120.200 -0.240 0.000 2.077 141 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 141 E C 2.655 179.160 176.600 -0.158 0.000 0.989 141 E CA 1.065 57.356 56.400 -0.181 0.000 0.800 141 E CB -0.562 29.050 29.700 -0.147 0.000 0.746 141 E HN 0.320 nan 8.360 nan 0.000 0.452 142 G N 1.138 109.847 108.800 -0.152 0.000 2.440 142 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 142 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 142 G C 1.606 176.411 174.900 -0.158 0.000 1.154 142 G CA 1.050 46.071 45.100 -0.133 0.000 0.767 142 G HN 0.197 nan 8.290 nan 0.000 0.552 143 M N -0.143 119.334 119.600 -0.206 0.000 2.117 143 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 143 M C 2.613 178.799 176.300 -0.189 0.000 1.065 143 M CA 1.544 56.699 55.300 -0.242 0.000 1.114 143 M CB -0.464 31.964 32.600 -0.286 0.000 1.361 143 M HN 0.264 nan 8.290 nan 0.000 0.408 144 R N 0.787 121.174 120.500 -0.188 0.000 2.073 144 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 144 R C 2.065 178.307 176.300 -0.097 0.000 1.134 144 R CA 1.644 57.659 56.100 -0.141 0.000 0.952 144 R CB -0.168 30.043 30.300 -0.149 0.000 0.850 144 R HN 0.294 nan 8.270 nan 0.000 0.433 145 M N -0.054 119.490 119.600 -0.094 0.000 2.213 145 M HA -0.095 4.384 4.480 -0.000 0.000 0.263 145 M C 2.185 178.455 176.300 -0.049 0.000 1.062 145 M CA 1.742 57.004 55.300 -0.063 0.000 1.105 145 M CB -0.049 32.515 32.600 -0.060 0.000 1.385 145 M HN 0.329 nan 8.290 nan 0.000 0.417 146 A N -0.276 122.505 122.820 -0.065 0.000 2.206 146 A HA 0.326 4.646 4.320 -0.000 0.000 0.211 146 A C 1.655 179.228 177.584 -0.018 0.000 1.158 146 A CA 0.813 52.824 52.037 -0.044 0.000 0.761 146 A CB -0.814 18.135 19.000 -0.085 0.000 0.801 146 A HN 0.649 nan 8.150 nan 0.000 0.473 147 G N -1.321 107.461 108.800 -0.030 0.000 2.160 147 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.244 147 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.244 147 G C 0.013 174.921 174.900 0.012 0.000 1.022 147 G CA 0.201 45.299 45.100 -0.003 0.000 0.741 147 G HN 0.814 nan 8.290 nan 0.000 0.508 148 V N 1.501 121.395 119.914 -0.034 0.000 2.394 148 V HA 0.690 4.810 4.120 -0.000 0.000 0.282 148 V C 0.886 176.969 176.094 -0.019 0.000 1.031 148 V CA 0.040 62.327 62.300 -0.022 0.000 0.881 148 V CB 1.579 33.293 31.823 -0.181 0.000 0.982 148 V HN 0.855 nan 8.190 nan 0.000 0.451 149 S N 6.106 121.835 115.700 0.048 0.000 2.713 149 S HA 0.784 5.253 4.470 -0.000 0.000 0.283 149 S C -0.674 173.974 174.600 0.081 0.000 1.161 149 S CA -0.786 57.431 58.200 0.029 0.000 0.999 149 S CB 1.811 65.029 63.200 0.031 0.000 1.039 149 S HN 0.419 nan 8.310 nan 0.000 0.548 150 I N 0.779 121.378 120.570 0.048 0.000 2.647 150 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 150 I C 0.363 176.465 176.117 -0.024 0.000 1.078 150 I CA -0.536 60.818 61.300 0.089 0.000 1.048 150 I CB 2.157 40.272 38.000 0.192 0.000 1.239 150 I HN 0.955 nan 8.210 nan 0.000 0.421 151 K N 2.827 123.152 120.400 -0.124 0.000 2.462 151 K HA 0.238 4.557 4.320 -0.000 0.000 0.201 151 K C -0.280 176.007 176.600 -0.521 0.000 1.268 151 K CA 0.419 56.475 56.287 -0.384 0.000 0.933 151 K CB 0.536 32.686 32.500 -0.584 0.000 1.162 151 K HN 0.646 nan 8.250 nan 0.000 0.527 152 H N 0.105 119.172 119.070 -0.006 0.000 2.762 152 H HA 0.395 4.951 4.556 -0.000 0.000 0.310 152 H C -1.597 173.602 175.328 -0.215 0.000 1.004 152 H CA -0.897 55.087 56.048 -0.108 0.000 1.267 152 H CB 1.864 31.667 29.762 0.069 0.000 1.437 152 H HN -0.195 nan 8.280 nan 0.000 0.498 153 V N 4.664 124.375 119.914 -0.337 0.000 2.444 153 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 153 V C -0.955 174.832 176.094 -0.512 0.000 1.022 153 V CA -0.798 61.340 62.300 -0.270 0.000 0.850 153 V CB 0.468 32.216 31.823 -0.125 0.000 0.992 153 V HN 0.667 nan 8.190 nan 0.000 0.426 154 Y N 2.581 122.858 120.300 -0.039 0.000 2.409 154 Y HA 0.824 5.374 4.550 -0.000 0.000 0.343 154 Y C 0.311 176.241 175.900 0.050 0.000 0.973 154 Y CA -0.645 57.465 58.100 0.017 0.000 1.064 154 Y CB 2.262 40.855 38.460 0.221 0.000 1.207 154 Y HN 0.717 nan 8.280 nan 0.000 0.452 155 A N 1.382 124.291 122.820 0.149 0.000 2.435 155 A HA 0.639 4.958 4.320 -0.000 0.000 0.304 155 A C -0.420 177.224 177.584 0.101 0.000 1.064 155 A CA -0.856 51.236 52.037 0.091 0.000 0.727 155 A CB 1.421 20.425 19.000 0.006 0.000 1.284 155 A HN 0.655 nan 8.150 nan 0.000 0.415 156 S N 1.872 117.630 115.700 0.096 0.000 2.563 156 S HA 0.239 4.709 4.470 -0.000 0.000 0.284 156 S C -1.143 173.476 174.600 0.032 0.000 1.331 156 S CA -0.356 57.929 58.200 0.141 0.000 1.047 156 S CB 0.450 63.787 63.200 0.227 0.000 0.859 156 S HN 0.504 nan 8.310 nan 0.000 0.514 157 P HA 0.107 nan 4.420 nan 0.000 0.237 157 P C 0.185 177.330 177.300 -0.259 0.000 1.178 157 P CA 0.327 63.177 63.100 -0.418 0.000 0.766 157 P CB -0.400 30.629 31.700 -1.119 0.000 0.876 158 A N 0.550 123.428 122.820 0.097 0.000 2.511 158 A HA 0.037 4.357 4.320 -0.000 0.000 0.242 158 A C 1.380 179.069 177.584 0.176 0.000 1.069 158 A CA -0.340 51.912 52.037 0.358 0.000 0.763 158 A CB -0.271 19.065 19.000 0.560 0.000 1.001 158 A HN 0.098 nan 8.150 nan 0.000 0.498 159 L N 3.346 124.686 121.223 0.195 0.000 2.043 159 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 159 L C 2.730 179.633 176.870 0.054 0.000 1.075 159 L CA 2.759 57.678 54.840 0.132 0.000 0.752 159 L CB -0.574 41.596 42.059 0.186 0.000 0.891 159 L HN 0.898 nan 8.230 nan 0.000 0.432 160 R N -1.367 119.146 120.500 0.021 0.000 2.127 160 R HA -0.172 4.167 4.340 -0.000 0.000 0.238 160 R C 2.074 178.316 176.300 -0.096 0.000 1.134 160 R CA 1.787 57.835 56.100 -0.087 0.000 0.975 160 R CB -1.725 28.442 30.300 -0.221 0.000 0.865 160 R HN 0.467 nan 8.270 nan 0.000 0.447 161 C N 0.587 119.851 119.300 -0.060 0.000 2.486 161 C HA 0.087 4.547 4.460 -0.000 0.000 0.279 161 C C 2.837 177.779 174.990 -0.080 0.000 1.302 161 C CA 0.109 59.086 59.018 -0.067 0.000 1.720 161 C CB -0.353 27.335 27.740 -0.086 0.000 2.030 161 C HN 0.351 nan 8.230 nan 0.000 0.490 162 V N 1.472 121.354 119.914 -0.053 0.000 2.287 162 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 162 V C 2.375 178.397 176.094 -0.120 0.000 1.053 162 V CA 2.066 64.335 62.300 -0.051 0.000 1.027 162 V CB -0.898 30.923 31.823 -0.002 0.000 0.646 162 V HN 0.598 nan 8.190 nan 0.000 0.447 163 E N 0.078 120.166 120.200 -0.187 0.000 2.077 163 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 163 E C 2.303 178.439 176.600 -0.773 0.000 0.989 163 E CA 1.818 57.909 56.400 -0.514 0.000 0.800 163 E CB -0.356 29.043 29.700 -0.502 0.000 0.746 163 E HN 0.603 nan 8.360 nan 0.000 0.452 164 T N 1.076 115.355 114.554 -0.459 0.000 2.720 164 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 164 T C 2.029 176.609 174.700 -0.200 0.000 1.037 164 T CA 1.281 63.181 62.100 -0.334 0.000 1.144 164 T CB -0.269 68.498 68.868 -0.170 0.000 0.864 164 T HN 0.273 nan 8.240 nan 0.000 0.444 165 A N 1.208 123.942 122.820 -0.143 0.000 1.908 165 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 165 A C 2.283 179.883 177.584 0.026 0.000 1.181 165 A CA 2.101 54.117 52.037 -0.036 0.000 0.627 165 A CB -0.777 18.197 19.000 -0.043 0.000 0.818 165 A HN 0.439 nan 8.150 nan 0.000 0.445 166 Q N -0.272 119.487 119.800 -0.068 0.000 2.079 166 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 166 Q C 1.989 178.042 176.000 0.089 0.000 0.974 166 Q CA 2.152 57.975 55.803 0.033 0.000 0.840 166 Q CB -1.015 27.797 28.738 0.123 0.000 0.898 166 Q HN 0.496 nan 8.270 nan 0.000 0.430 167 G N -0.384 108.373 108.800 -0.071 0.000 2.422 167 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 167 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 167 G C 1.304 176.256 174.900 0.086 0.000 1.146 167 G CA 0.730 45.905 45.100 0.124 0.000 0.769 167 G HN 0.465 nan 8.290 nan 0.000 0.547 168 F N 1.304 121.199 119.950 -0.092 0.000 2.075 168 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 168 F C 2.433 178.187 175.800 -0.076 0.000 1.113 168 F CA 1.300 59.238 58.000 -0.102 0.000 1.218 168 F CB -0.304 38.620 39.000 -0.126 0.000 0.984 168 F HN 0.049 nan 8.300 nan 0.000 0.472 169 L N 0.074 121.248 121.223 -0.082 0.000 2.079 169 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 169 L C 2.158 178.938 176.870 -0.150 0.000 1.081 169 L CA 1.419 56.161 54.840 -0.164 0.000 0.752 169 L CB -0.892 41.165 42.059 -0.002 0.000 0.896 169 L HN 0.138 nan 8.230 nan 0.000 0.433 170 D N 0.095 120.465 120.400 -0.049 0.000 2.097 170 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 170 D C 2.137 178.385 176.300 -0.086 0.000 0.989 170 D CA 1.598 55.588 54.000 -0.018 0.000 0.827 170 D CB -0.392 40.462 40.800 0.090 0.000 0.966 170 D HN 0.338 nan 8.370 nan 0.000 0.456 171 G N 0.644 109.361 108.800 -0.139 0.000 2.408 171 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 171 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 171 G C 1.547 176.296 174.900 -0.251 0.000 1.150 171 G CA 0.284 45.276 45.100 -0.179 0.000 0.776 171 G HN 0.228 nan 8.290 nan 0.000 0.542 172 L N 0.188 121.173 121.223 -0.396 0.000 2.275 172 L HA 0.190 4.530 4.340 -0.000 0.000 0.215 172 L C 1.475 178.206 176.870 -0.232 0.000 1.119 172 L CA 0.850 55.451 54.840 -0.398 0.000 0.790 172 L CB -0.317 41.367 42.059 -0.627 0.000 0.919 172 L HN 0.329 nan 8.230 nan 0.000 0.443 173 R N -0.907 119.485 120.500 -0.180 0.000 3.422 173 R HA -0.174 4.166 4.340 -0.000 0.000 0.267 173 R C 0.461 176.699 176.300 -0.104 0.000 1.074 173 R CA 0.326 56.359 56.100 -0.111 0.000 0.718 173 R CB -2.640 27.608 30.300 -0.087 0.000 1.157 173 R HN 0.483 nan 8.270 nan 0.000 0.440 174 A N 0.952 123.697 122.820 -0.124 0.000 2.483 174 A HA 0.129 4.449 4.320 -0.000 0.000 0.238 174 A C 0.331 177.877 177.584 -0.064 0.000 1.070 174 A CA 0.130 52.108 52.037 -0.099 0.000 0.770 174 A CB 0.316 19.254 19.000 -0.104 0.000 1.008 174 A HN 0.378 nan 8.150 nan 0.000 0.497 175 D N 1.727 122.096 120.400 -0.052 0.000 2.488 175 D HA 0.131 4.770 4.640 -0.000 0.000 0.238 175 D C -1.131 175.150 176.300 -0.032 0.000 1.138 175 D CA -0.663 53.315 54.000 -0.037 0.000 0.873 175 D CB 0.781 41.562 40.800 -0.032 0.000 1.183 175 D HN 0.281 nan 8.370 nan 0.000 0.458 176 P HA -0.137 nan 4.420 nan 0.000 0.231 176 P C 0.793 178.084 177.300 -0.015 0.000 1.158 176 P CA 0.612 63.703 63.100 -0.015 0.000 0.763 176 P CB 0.001 31.697 31.700 -0.007 0.000 0.805 177 S N -1.258 114.431 115.700 -0.018 0.000 2.481 177 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 177 S C 0.957 175.539 174.600 -0.031 0.000 0.996 177 S CA -0.017 58.172 58.200 -0.018 0.000 0.942 177 S CB -1.123 62.069 63.200 -0.014 0.000 0.768 177 S HN -0.073 nan 8.310 nan 0.000 0.520 178 V N 3.686 123.574 119.914 -0.043 0.000 2.397 178 V HA 0.270 4.390 4.120 -0.000 0.000 0.262 178 V C 0.213 176.272 176.094 -0.058 0.000 1.047 178 V CA -0.121 62.142 62.300 -0.062 0.000 1.003 178 V CB 0.106 31.889 31.823 -0.067 0.000 1.037 178 V HN 0.311 nan 8.190 nan 0.000 0.480 179 K N 4.607 124.960 120.400 -0.077 0.000 2.118 179 K HA 0.585 4.905 4.320 -0.000 0.000 0.254 179 K C -0.381 176.139 176.600 -0.133 0.000 0.961 179 K CA -0.791 55.449 56.287 -0.079 0.000 0.876 179 K CB 2.499 34.959 32.500 -0.067 0.000 1.077 179 K HN 0.448 nan 8.250 nan 0.000 0.440 180 I N 2.619 123.124 120.570 -0.108 0.000 2.363 180 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 180 I C 0.341 176.331 176.117 -0.212 0.000 1.075 180 I CA -0.018 61.198 61.300 -0.140 0.000 1.333 180 I CB 0.189 38.149 38.000 -0.067 0.000 1.415 180 I HN 0.131 nan 8.210 nan 0.000 0.502 181 K N 5.900 126.064 120.400 -0.394 0.000 2.262 181 K HA 0.384 4.704 4.320 -0.000 0.000 0.282 181 K C -0.760 175.637 176.600 -0.338 0.000 1.066 181 K CA -0.562 55.338 56.287 -0.645 0.000 0.901 181 K CB 1.451 33.120 32.500 -1.385 0.000 1.089 181 K HN 0.335 nan 8.250 nan 0.000 0.476 182 V N 3.339 123.195 119.914 -0.097 0.000 2.427 182 V HA 0.059 4.178 4.120 -0.000 0.000 0.268 182 V C 0.028 176.244 176.094 0.202 0.000 1.046 182 V CA -0.158 62.168 62.300 0.043 0.000 0.970 182 V CB 0.692 32.529 31.823 0.022 0.000 1.001 182 V HN 0.660 nan 8.190 nan 0.000 0.476 183 E N 7.971 128.292 120.200 0.201 0.000 2.207 183 E HA 0.429 4.779 4.350 -0.000 0.000 0.250 183 E C -2.168 174.526 176.600 0.157 0.000 0.890 183 E CA -2.427 54.148 56.400 0.292 0.000 0.749 183 E CB 1.984 31.924 29.700 0.400 0.000 1.193 183 E HN 0.258 nan 8.360 nan 0.000 0.423 184 P HA -0.098 nan 4.420 nan 0.000 0.218 184 P C 1.129 178.512 177.300 0.138 0.000 1.146 184 P CA 1.433 64.562 63.100 0.047 0.000 0.813 184 P CB 0.332 32.044 31.700 0.020 0.000 0.778 185 G N -0.415 108.464 108.800 0.132 0.000 2.462 185 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.220 185 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.220 185 G C 1.218 176.159 174.900 0.069 0.000 1.121 185 G CA 0.473 45.625 45.100 0.088 0.000 0.758 185 G HN 0.288 nan 8.290 nan 0.000 0.559 186 L N -0.609 120.691 121.223 0.128 0.000 2.592 186 L HA 0.345 4.685 4.340 -0.000 0.000 0.227 186 L C 0.828 177.888 176.870 0.316 0.000 1.127 186 L CA -0.785 54.140 54.840 0.143 0.000 0.884 186 L CB -0.117 42.031 42.059 0.148 0.000 1.065 186 L HN 0.092 nan 8.230 nan 0.000 0.457 187 F N 2.757 122.814 119.950 0.179 0.000 2.496 187 F HA 0.067 4.594 4.527 -0.001 0.000 0.344 187 F C 1.313 177.220 175.800 0.178 0.000 1.155 187 F CA -1.260 56.879 58.000 0.232 0.000 1.302 187 F CB 0.462 39.569 39.000 0.178 0.000 1.159 187 F HN 0.160 nan 8.300 nan 0.000 0.595 188 E N 4.185 123.726 120.200 -1.098 0.000 2.428 188 E HA -0.027 4.322 4.350 -0.000 0.000 0.257 188 E C -0.603 175.582 176.600 -0.692 0.000 1.197 188 E CA -0.653 55.157 56.400 -0.984 0.000 0.974 188 E CB 0.179 29.020 29.700 -1.432 0.000 0.976 188 E HN 0.477 nan 8.360 nan 0.000 0.463 189 F N 1.237 120.494 119.950 -1.155 0.000 2.578 189 F HA 0.112 4.639 4.527 -0.000 0.000 0.381 189 F C -0.087 175.383 175.800 -0.550 0.000 1.069 189 F CA -0.579 56.664 58.000 -1.262 0.000 1.231 189 F CB 0.385 38.434 39.000 -1.585 0.000 1.086 189 F HN 0.303 nan 8.300 nan 0.000 0.564 190 K N 5.304 125.444 120.400 -0.435 0.000 2.180 190 K HA 0.075 4.394 4.320 -0.000 0.000 0.250 190 K C -0.345 175.782 176.600 -0.789 0.000 1.135 190 K CA -0.459 55.593 56.287 -0.392 0.000 1.037 190 K CB -0.243 32.245 32.500 -0.021 0.000 1.624 190 K HN 0.500 nan 8.250 nan 0.000 0.382 191 N N 2.229 120.216 118.700 -1.188 0.000 2.470 191 N HA -0.051 4.689 4.740 -0.000 0.000 0.268 191 N C 0.869 176.099 175.510 -0.467 0.000 1.136 191 N CA -0.590 51.748 53.050 -1.187 0.000 0.961 191 N CB 0.497 38.361 38.487 -1.037 0.000 1.067 191 N HN 0.633 nan 8.380 nan 0.000 0.468 192 W N 4.678 125.726 121.300 -0.420 0.000 2.392 192 W HA -0.130 4.529 4.660 -0.000 0.000 0.279 192 W C 0.062 176.439 176.519 -0.237 0.000 1.225 192 W CA 0.820 57.984 57.345 -0.303 0.000 1.233 192 W CB -0.387 28.902 29.460 -0.284 0.000 1.122 192 W HN 0.734 nan 8.180 nan 0.000 0.561 193 H N 0.287 118.851 119.070 -0.843 0.000 2.502 193 H HA 0.073 4.629 4.556 -0.000 0.000 0.283 193 H C 0.895 175.945 175.328 -0.464 0.000 1.015 193 H CA 0.730 56.241 56.048 -0.894 0.000 1.298 193 H CB 0.076 29.412 29.762 -0.710 0.000 1.411 193 H HN -0.148 nan 8.280 nan 0.000 0.556 194 M N 2.039 121.492 119.600 -0.245 0.000 2.854 194 M HA 0.210 4.690 4.480 -0.000 0.000 0.203 194 M C -2.671 173.546 176.300 -0.139 0.000 1.069 194 M CA -2.315 52.881 55.300 -0.173 0.000 0.803 194 M CB 0.766 33.265 32.600 -0.169 0.000 1.380 194 M HN -0.077 nan 8.290 nan 0.000 0.494 195 P HA 0.146 nan 4.420 nan 0.000 0.266 195 P C -0.610 176.665 177.300 -0.042 0.000 1.215 195 P CA 0.320 63.397 63.100 -0.039 0.000 0.763 195 P CB 0.640 32.351 31.700 0.018 0.000 0.806 196 K N 1.834 122.208 120.400 -0.043 0.000 2.208 196 K HA 0.522 4.841 4.320 -0.000 0.000 0.247 196 K C 0.685 177.262 176.600 -0.038 0.000 0.953 196 K CA -0.891 55.378 56.287 -0.029 0.000 0.837 196 K CB 1.819 34.313 32.500 -0.011 0.000 1.131 196 K HN 0.421 nan 8.250 nan 0.000 0.431 197 G N 2.062 110.833 108.800 -0.048 0.000 2.340 197 G HA2 0.190 4.150 3.960 -0.000 0.000 0.245 197 G HA3 0.190 4.150 3.960 -0.000 0.000 0.245 197 G C -0.193 174.626 174.900 -0.135 0.000 1.294 197 G CA -0.273 44.777 45.100 -0.084 0.000 0.896 197 G HN 0.456 nan 8.290 nan 0.000 0.522 198 I N 2.436 122.880 120.570 -0.211 0.000 2.339 198 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 198 I C -0.758 175.053 176.117 -0.510 0.000 0.994 198 I CA -0.423 60.620 61.300 -0.427 0.000 1.191 198 I CB 1.766 39.489 38.000 -0.461 0.000 1.343 198 I HN 0.337 nan 8.210 nan 0.000 0.458 199 D N 7.448 127.463 120.400 -0.641 0.000 2.763 199 D HA 0.330 4.970 4.640 -0.000 0.000 0.235 199 D C -1.502 174.495 176.300 -0.505 0.000 1.334 199 D CA -0.258 53.460 54.000 -0.469 0.000 0.950 199 D CB 1.284 41.922 40.800 -0.270 0.000 1.433 199 D HN 0.033 nan 8.370 nan 0.000 0.580 200 F N 1.958 121.834 119.950 -0.123 0.000 2.480 200 F HA 0.499 5.026 4.527 -0.001 0.000 0.329 200 F C 0.979 176.728 175.800 -0.085 0.000 1.091 200 F CA -0.827 57.109 58.000 -0.106 0.000 0.972 200 F CB 1.478 40.407 39.000 -0.118 0.000 1.150 200 F HN 0.106 nan 8.300 nan 0.000 0.467 201 M N 2.119 121.806 119.600 0.145 0.000 2.238 201 M HA 0.227 4.706 4.480 -0.000 0.000 0.347 201 M C 0.469 176.818 176.300 0.081 0.000 1.173 201 M CA -0.283 55.057 55.300 0.066 0.000 1.147 201 M CB 0.840 33.470 32.600 0.050 0.000 1.547 201 M HN 0.784 nan 8.290 nan 0.000 0.455 202 T N -0.026 114.565 114.554 0.061 0.000 2.868 202 T HA 0.230 4.580 4.350 -0.000 0.000 0.292 202 T C -2.070 172.661 174.700 0.052 0.000 1.028 202 T CA -1.608 60.525 62.100 0.055 0.000 1.059 202 T CB 0.566 69.463 68.868 0.048 0.000 0.991 202 T HN 0.395 nan 8.240 nan 0.000 0.531 203 P HA -0.125 nan 4.420 nan 0.000 0.216 203 P C 1.511 178.841 177.300 0.051 0.000 1.154 203 P CA 0.608 63.737 63.100 0.048 0.000 0.865 203 P CB -0.069 31.661 31.700 0.050 0.000 0.789 204 I N -0.462 120.138 120.570 0.049 0.000 2.315 204 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 204 I C 1.956 178.110 176.117 0.062 0.000 1.117 204 I CA 1.613 62.943 61.300 0.050 0.000 1.404 204 I CB -0.578 37.448 38.000 0.043 0.000 1.071 204 I HN -0.091 nan 8.210 nan 0.000 0.419 205 E N -0.036 120.205 120.200 0.069 0.000 2.072 205 E HA -0.187 4.162 4.350 -0.000 0.000 0.191 205 E C 2.255 178.911 176.600 0.093 0.000 0.985 205 E CA 1.339 57.791 56.400 0.086 0.000 0.801 205 E CB -0.187 29.561 29.700 0.079 0.000 0.750 205 E HN 0.477 nan 8.360 nan 0.000 0.452 206 L N 0.216 121.489 121.223 0.084 0.000 2.056 206 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 206 L C 2.580 179.504 176.870 0.090 0.000 1.078 206 L CA 0.677 55.573 54.840 0.094 0.000 0.749 206 L CB -0.351 41.755 42.059 0.078 0.000 0.901 206 L HN 0.297 nan 8.230 nan 0.000 0.433 207 C N -0.187 119.156 119.300 0.072 0.000 2.429 207 C HA -0.182 4.277 4.460 -0.000 0.000 0.277 207 C C 2.879 177.909 174.990 0.066 0.000 1.262 207 C CA 0.881 59.937 59.018 0.064 0.000 1.733 207 C CB -0.626 27.143 27.740 0.050 0.000 2.010 207 C HN 0.443 nan 8.230 nan 0.000 0.483 208 K N 1.210 121.653 120.400 0.071 0.000 2.152 208 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 208 K C 1.895 178.544 176.600 0.081 0.000 1.048 208 K CA 1.528 57.857 56.287 0.071 0.000 0.933 208 K CB -0.247 32.300 32.500 0.078 0.000 0.721 208 K HN 0.430 nan 8.250 nan 0.000 0.447 209 A N -0.161 122.719 122.820 0.100 0.000 2.168 209 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 209 A C 1.438 179.079 177.584 0.095 0.000 1.152 209 A CA 1.101 53.205 52.037 0.112 0.000 0.716 209 A CB -0.543 18.547 19.000 0.150 0.000 0.794 209 A HN 0.576 nan 8.150 nan 0.000 0.465 210 G N -1.819 107.032 108.800 0.085 0.000 2.144 210 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 210 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 210 G C -0.020 174.943 174.900 0.105 0.000 0.988 210 G CA 0.097 45.242 45.100 0.075 0.000 0.659 210 G HN 0.433 nan 8.290 nan 0.000 0.522 211 L N 0.349 121.646 121.223 0.123 0.000 2.326 211 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 211 L C 0.828 177.747 176.870 0.082 0.000 1.092 211 L CA -0.873 54.046 54.840 0.132 0.000 0.810 211 L CB 1.005 43.147 42.059 0.138 0.000 1.153 211 L HN 0.084 nan 8.230 nan 0.000 0.439 212 N N 2.133 120.873 118.700 0.068 0.000 3.303 212 N HA 0.147 4.887 4.740 -0.000 0.000 0.304 212 N C -0.877 174.642 175.510 0.014 0.000 1.302 212 N CA -0.092 52.980 53.050 0.037 0.000 1.213 212 N CB 0.039 38.544 38.487 0.030 0.000 1.481 212 N HN 0.280 nan 8.380 nan 0.000 0.546 213 V N 0.775 120.701 119.914 0.020 0.000 2.509 213 V HA 0.104 4.223 4.120 -0.000 0.000 0.284 213 V C 0.421 176.517 176.094 0.004 0.000 1.047 213 V CA -0.915 61.387 62.300 0.004 0.000 0.952 213 V CB 1.401 33.237 31.823 0.021 0.000 0.988 213 V HN 0.358 nan 8.190 nan 0.000 0.469 214 D N 4.463 124.852 120.400 -0.017 0.000 2.346 214 D HA 0.104 4.744 4.640 -0.000 0.000 0.260 214 D C 0.913 177.248 176.300 0.059 0.000 1.252 214 D CA 0.110 54.116 54.000 0.009 0.000 0.895 214 D CB 0.987 41.770 40.800 -0.028 0.000 1.097 214 D HN 0.450 nan 8.370 nan 0.000 0.489 215 M N 2.092 121.723 119.600 0.052 0.000 2.562 215 M HA -0.059 4.420 4.480 -0.000 0.000 0.257 215 M C 1.438 177.774 176.300 0.060 0.000 1.099 215 M CA 0.739 56.071 55.300 0.054 0.000 1.099 215 M CB -0.060 32.563 32.600 0.039 0.000 1.427 215 M HN 0.372 nan 8.290 nan 0.000 0.489 216 T N -4.059 110.539 114.554 0.074 0.000 3.084 216 T HA 0.076 4.426 4.350 -0.000 0.000 0.270 216 T C 0.030 174.781 174.700 0.086 0.000 1.008 216 T CA -0.457 61.681 62.100 0.062 0.000 0.900 216 T CB -0.343 68.553 68.868 0.046 0.000 1.084 216 T HN 0.197 nan 8.240 nan 0.000 0.538 217 Y N 3.428 123.715 120.300 -0.021 0.000 2.526 217 Y HA 0.351 4.900 4.550 -0.000 0.000 0.330 217 Y C 0.025 175.895 175.900 -0.049 0.000 1.156 217 Y CA -0.746 57.332 58.100 -0.036 0.000 1.419 217 Y CB 0.506 38.945 38.460 -0.034 0.000 1.250 217 Y HN 0.023 nan 8.280 nan 0.000 0.540 218 K N 9.238 129.253 120.400 -0.641 0.000 2.316 218 K HA 0.302 4.622 4.320 -0.000 0.000 0.267 218 K C -2.467 173.533 176.600 -1.000 0.000 1.025 218 K CA -1.849 54.090 56.287 -0.580 0.000 0.896 218 K CB 0.931 33.237 32.500 -0.323 0.000 1.124 218 K HN 0.515 nan 8.250 nan 0.000 0.451 219 P HA -0.011 nan 4.420 nan 0.000 0.272 219 P C 0.093 177.168 177.300 -0.375 0.000 1.230 219 P CA -0.164 62.584 63.100 -0.586 0.000 0.788 219 P CB 0.519 32.155 31.700 -0.108 0.000 0.949 220 Y N -0.316 119.954 120.300 -0.051 0.000 2.242 220 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 220 Y C 1.292 177.179 175.900 -0.021 0.000 1.137 220 Y CA 0.962 59.047 58.100 -0.025 0.000 1.181 220 Y CB -0.204 38.259 38.460 0.005 0.000 0.989 220 Y HN -0.031 nan 8.280 nan 0.000 0.527 221 V N 0.655 120.652 119.914 0.139 0.000 2.540 221 V HA 0.229 4.349 4.120 -0.000 0.000 0.302 221 V C -0.478 175.648 176.094 0.054 0.000 1.035 221 V CA -1.489 60.863 62.300 0.087 0.000 0.873 221 V CB 1.929 33.805 31.823 0.089 0.000 0.992 221 V HN 0.025 nan 8.190 nan 0.000 0.428 222 E N 4.770 124.994 120.200 0.039 0.000 2.174 222 E HA 0.565 4.915 4.350 -0.000 0.000 0.282 222 E C -0.956 175.673 176.600 0.049 0.000 0.992 222 E CA -0.514 55.906 56.400 0.032 0.000 0.803 222 E CB 1.316 31.026 29.700 0.018 0.000 1.090 222 E HN 0.671 nan 8.360 nan 0.000 0.396 223 M N 4.595 124.230 119.600 0.058 0.000 2.321 223 M HA 0.217 4.697 4.480 -0.000 0.000 0.315 223 M C -1.144 175.199 176.300 0.072 0.000 1.052 223 M CA -0.842 54.507 55.300 0.081 0.000 0.936 223 M CB 1.267 33.934 32.600 0.113 0.000 1.639 223 M HN 0.595 nan 8.290 nan 0.000 0.433 224 D N 3.139 123.578 120.400 0.064 0.000 2.478 224 D HA 0.376 5.016 4.640 -0.000 0.000 0.269 224 D C 0.400 176.727 176.300 0.045 0.000 1.232 224 D CA -0.484 53.543 54.000 0.045 0.000 1.059 224 D CB 0.667 41.485 40.800 0.030 0.000 1.104 224 D HN 0.572 nan 8.370 nan 0.000 0.566 225 A N -0.636 122.192 122.820 0.013 0.000 2.275 225 A HA 0.228 4.548 4.320 -0.000 0.000 0.212 225 A C 0.694 178.279 177.584 0.002 0.000 1.201 225 A CA -0.282 51.747 52.037 -0.013 0.000 0.843 225 A CB -0.418 18.549 19.000 -0.056 0.000 0.873 225 A HN 0.348 nan 8.150 nan 0.000 0.492 226 S N 0.426 116.137 115.700 0.018 0.000 2.601 226 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 226 S C 0.751 175.369 174.600 0.030 0.000 1.305 226 S CA -0.132 58.078 58.200 0.016 0.000 1.022 226 S CB 1.104 64.311 63.200 0.012 0.000 0.940 226 S HN 0.715 nan 8.310 nan 0.000 0.525 227 A N 2.052 124.883 122.820 0.018 0.000 2.536 227 A HA 0.346 4.665 4.320 -0.000 0.000 0.234 227 A C 0.467 178.081 177.584 0.051 0.000 1.076 227 A CA -0.012 52.034 52.037 0.015 0.000 0.769 227 A CB -0.056 18.973 19.000 0.048 0.000 1.020 227 A HN 0.839 nan 8.150 nan 0.000 0.508 228 E N -0.191 120.060 120.200 0.085 0.000 2.416 228 E HA 0.578 4.928 4.350 -0.000 0.000 0.273 228 E C -0.502 176.272 176.600 0.289 0.000 0.935 228 E CA -0.478 56.025 56.400 0.173 0.000 0.784 228 E CB 1.079 30.910 29.700 0.219 0.000 1.301 228 E HN 0.688 nan 8.360 nan 0.000 0.454 229 T N -1.453 113.253 114.554 0.253 0.000 2.828 229 T HA 0.124 4.473 4.350 -0.000 0.000 0.290 229 T C 1.238 176.109 174.700 0.286 0.000 1.019 229 T CA -0.544 61.721 62.100 0.275 0.000 1.031 229 T CB 0.961 69.928 68.868 0.165 0.000 1.001 229 T HN 0.699 nan 8.240 nan 0.000 0.531 230 M N 0.407 120.079 119.600 0.121 0.000 2.108 230 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 230 M C 1.290 177.648 176.300 0.097 0.000 1.066 230 M CA 1.989 57.185 55.300 -0.174 0.000 1.107 230 M CB -0.514 32.009 32.600 -0.129 0.000 1.356 230 M HN 0.702 nan 8.290 nan 0.000 0.406 231 D N 0.364 120.852 120.400 0.146 0.000 2.097 231 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 231 D C 1.816 178.179 176.300 0.106 0.000 0.989 231 D CA 1.559 55.650 54.000 0.152 0.000 0.827 231 D CB -0.324 40.544 40.800 0.113 0.000 0.966 231 D HN 0.516 nan 8.370 nan 0.000 0.456 232 E N -0.383 119.882 120.200 0.108 0.000 2.085 232 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 232 E C 1.912 178.558 176.600 0.076 0.000 0.994 232 E CA 0.536 56.992 56.400 0.093 0.000 0.801 232 E CB -0.228 29.545 29.700 0.121 0.000 0.743 232 E HN 0.246 nan 8.360 nan 0.000 0.453 233 F N 0.788 120.705 119.950 -0.056 0.000 2.065 233 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 233 F C 1.778 177.390 175.800 -0.315 0.000 1.112 233 F CA 1.500 59.388 58.000 -0.187 0.000 1.212 233 F CB -0.423 38.378 39.000 -0.332 0.000 0.975 233 F HN -0.075 nan 8.300 nan 0.000 0.476 234 F N 0.695 120.256 119.950 -0.647 0.000 2.293 234 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 234 F C 2.330 177.717 175.800 -0.688 0.000 1.086 234 F CA 1.439 58.855 58.000 -0.974 0.000 1.375 234 F CB -0.876 37.560 39.000 -0.940 0.000 1.045 234 F HN -0.031 nan 8.300 nan 0.000 0.516 235 K N 0.856 121.137 120.400 -0.199 0.000 2.057 235 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 235 K C 2.121 178.626 176.600 -0.159 0.000 1.049 235 K CA 1.298 57.509 56.287 -0.127 0.000 0.931 235 K CB -0.241 32.237 32.500 -0.037 0.000 0.714 235 K HN 0.046 nan 8.250 nan 0.000 0.440 236 R N -0.781 119.616 120.500 -0.173 0.000 2.080 236 R HA -0.104 4.236 4.340 -0.000 0.000 0.236 236 R C 2.352 178.533 176.300 -0.198 0.000 1.137 236 R CA 1.719 57.741 56.100 -0.130 0.000 0.943 236 R CB -0.867 29.387 30.300 -0.076 0.000 0.846 236 R HN 0.450 nan 8.270 nan 0.000 0.431 237 G N 0.456 109.043 108.800 -0.356 0.000 2.408 237 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.217 237 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.217 237 G C 1.278 175.975 174.900 -0.339 0.000 1.150 237 G CA 0.580 45.453 45.100 -0.378 0.000 0.776 237 G HN 0.406 nan 8.290 nan 0.000 0.542 238 E N -0.028 119.990 120.200 -0.303 0.000 2.072 238 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 238 E C 2.641 179.122 176.600 -0.199 0.000 0.985 238 E CA 0.867 57.141 56.400 -0.209 0.000 0.801 238 E CB -0.059 29.578 29.700 -0.104 0.000 0.750 238 E HN 0.216 nan 8.360 nan 0.000 0.452 239 V N 1.363 121.173 119.914 -0.174 0.000 2.287 239 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 239 V C 2.453 178.390 176.094 -0.262 0.000 1.053 239 V CA 2.034 64.234 62.300 -0.168 0.000 1.027 239 V CB -0.788 30.975 31.823 -0.099 0.000 0.646 239 V HN 0.457 nan 8.190 nan 0.000 0.447 240 A N -0.930 121.750 122.820 -0.233 0.000 1.873 240 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 240 A C 2.230 179.570 177.584 -0.408 0.000 1.186 240 A CA 2.059 53.948 52.037 -0.246 0.000 0.616 240 A CB -0.433 18.524 19.000 -0.070 0.000 0.823 240 A HN 0.485 nan 8.150 nan 0.000 0.442 241 M N -0.879 118.443 119.600 -0.464 0.000 2.099 241 M HA -0.204 4.275 4.480 -0.000 0.000 0.262 241 M C 2.472 178.583 176.300 -0.315 0.000 1.067 241 M CA 1.629 56.583 55.300 -0.576 0.000 1.124 241 M CB -0.448 31.681 32.600 -0.784 0.000 1.353 241 M HN 0.474 nan 8.290 nan 0.000 0.410 242 Q N -0.021 119.604 119.800 -0.293 0.000 2.079 242 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 242 Q C 2.267 178.116 176.000 -0.250 0.000 0.974 242 Q CA 1.551 57.223 55.803 -0.219 0.000 0.840 242 Q CB -0.285 28.356 28.738 -0.162 0.000 0.898 242 Q HN 0.578 nan 8.270 nan 0.000 0.430 243 A N 1.290 123.860 122.820 -0.417 0.000 1.902 243 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 243 A C 2.329 179.615 177.584 -0.496 0.000 1.181 243 A CA 1.612 53.289 52.037 -0.599 0.000 0.623 243 A CB -0.789 17.481 19.000 -1.217 0.000 0.818 243 A HN 0.398 nan 8.150 nan 0.000 0.443 244 A N -0.578 121.957 122.820 -0.476 0.000 1.883 244 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 244 A C 2.258 179.806 177.584 -0.059 0.000 1.186 244 A CA 1.984 53.913 52.037 -0.180 0.000 0.624 244 A CB -0.975 17.791 19.000 -0.389 0.000 0.822 244 A HN 0.410 nan 8.150 nan 0.000 0.444 245 V N 0.786 120.659 119.914 -0.068 0.000 2.307 245 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 245 V C 2.324 178.432 176.094 0.023 0.000 1.045 245 V CA 2.028 64.308 62.300 -0.033 0.000 1.024 245 V CB -1.000 30.744 31.823 -0.131 0.000 0.651 245 V HN 0.538 nan 8.190 nan 0.000 0.449 246 N N 0.666 119.362 118.700 -0.007 0.000 2.069 246 N HA -0.175 4.564 4.740 -0.000 0.000 0.191 246 N C 1.518 177.048 175.510 0.033 0.000 1.031 246 N CA 1.802 54.865 53.050 0.022 0.000 0.852 246 N CB -0.538 37.942 38.487 -0.011 0.000 1.018 246 N HN 0.452 nan 8.380 nan 0.000 0.423 247 D N -0.642 119.777 120.400 0.030 0.000 2.264 247 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 247 D C 1.502 177.826 176.300 0.040 0.000 0.966 247 D CA 1.052 55.097 54.000 0.075 0.000 0.864 247 D CB -0.302 40.605 40.800 0.178 0.000 0.933 247 D HN 0.464 nan 8.370 nan 0.000 0.499 248 T N -2.968 111.577 114.554 -0.015 0.000 3.069 248 T HA 0.137 4.486 4.350 -0.000 0.000 0.252 248 T C 1.463 176.171 174.700 0.013 0.000 1.053 248 T CA -0.211 61.817 62.100 -0.120 0.000 0.964 248 T CB 0.547 69.166 68.868 -0.415 0.000 1.005 248 T HN 0.067 nan 8.240 nan 0.000 0.532 249 E N 1.735 121.969 120.200 0.058 0.000 2.072 249 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 249 E C 2.192 178.839 176.600 0.078 0.000 0.985 249 E CA 0.840 57.295 56.400 0.091 0.000 0.801 249 E CB -0.057 29.699 29.700 0.094 0.000 0.750 249 E HN 0.504 nan 8.360 nan 0.000 0.452 250 K N 0.738 121.178 120.400 0.067 0.000 2.057 250 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 250 K C 2.069 178.716 176.600 0.079 0.000 1.049 250 K CA 1.800 58.125 56.287 0.064 0.000 0.931 250 K CB -0.246 32.289 32.500 0.058 0.000 0.714 250 K HN 0.208 nan 8.250 nan 0.000 0.440 251 D N -0.773 119.688 120.400 0.102 0.000 2.097 251 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 251 D C 1.151 177.542 176.300 0.150 0.000 0.989 251 D CA 1.976 56.060 54.000 0.141 0.000 0.827 251 D CB 0.047 40.977 40.800 0.217 0.000 0.966 251 D HN 0.513 nan 8.370 nan 0.000 0.456 252 G N 0.125 109.022 108.800 0.162 0.000 2.159 252 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.256 252 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.256 252 G C 0.636 175.655 174.900 0.198 0.000 0.977 252 G CA 0.667 45.859 45.100 0.153 0.000 0.652 252 G HN 0.723 nan 8.290 nan 0.000 0.531 253 G N -0.317 108.655 108.800 0.286 0.000 2.606 253 G HA2 0.444 4.404 3.960 -0.000 0.000 0.252 253 G HA3 0.444 4.404 3.960 -0.000 0.000 0.252 253 G C 0.183 175.277 174.900 0.323 0.000 1.206 253 G CA -0.197 45.058 45.100 0.258 0.000 0.861 253 G HN 0.332 nan 8.290 nan 0.000 0.561 254 N N -1.068 117.786 118.700 0.257 0.000 2.503 254 N HA 0.299 5.038 4.740 -0.000 0.000 0.267 254 N C -0.234 175.438 175.510 0.271 0.000 1.214 254 N CA -0.164 53.059 53.050 0.287 0.000 0.959 254 N CB 1.788 40.486 38.487 0.352 0.000 1.142 254 N HN 0.149 nan 8.380 nan 0.000 0.455 255 V N 1.876 121.900 119.914 0.184 0.000 2.680 255 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 255 V C 0.059 176.123 176.094 -0.051 0.000 1.052 255 V CA -0.832 61.506 62.300 0.062 0.000 0.908 255 V CB 2.056 33.813 31.823 -0.110 0.000 1.001 255 V HN 0.549 nan 8.190 nan 0.000 0.431 256 I N 3.131 123.629 120.570 -0.120 0.000 2.647 256 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 256 I C -1.682 174.263 176.117 -0.285 0.000 1.078 256 I CA -0.537 60.657 61.300 -0.176 0.000 1.048 256 I CB 1.989 39.898 38.000 -0.152 0.000 1.239 256 I HN 0.490 nan 8.210 nan 0.000 0.421 257 F N 7.577 127.574 119.950 0.078 0.000 2.388 257 F HA 0.509 5.035 4.527 -0.000 0.000 0.358 257 F C -0.084 175.706 175.800 -0.018 0.000 1.122 257 F CA -0.608 57.428 58.000 0.060 0.000 1.056 257 F CB 1.116 40.131 39.000 0.024 0.000 1.155 257 F HN 0.114 nan 8.300 nan 0.000 0.461 258 I N 3.341 123.993 120.570 0.137 0.000 2.328 258 I HA 0.646 4.815 4.170 -0.000 0.000 0.287 258 I C 0.518 176.641 176.117 0.010 0.000 1.012 258 I CA 0.012 61.313 61.300 0.002 0.000 1.195 258 I CB 1.012 38.958 38.000 -0.090 0.000 1.350 258 I HN 0.806 nan 8.210 nan 0.000 0.464 259 G N 5.317 114.100 108.800 -0.028 0.000 3.400 259 G HA2 0.382 4.341 3.960 -0.000 0.000 0.167 259 G HA3 0.382 4.341 3.960 -0.000 0.000 0.167 259 G C -0.493 174.271 174.900 -0.227 0.000 1.196 259 G CA -0.188 44.830 45.100 -0.137 0.000 1.174 259 G HN 0.453 nan 8.290 nan 0.000 0.681 260 H N -0.753 118.389 119.070 0.120 0.000 2.771 260 H HA 0.602 5.157 4.556 -0.000 0.000 0.344 260 H C 1.495 176.841 175.328 0.030 0.000 1.260 260 H CA -0.094 56.027 56.048 0.122 0.000 1.276 260 H CB 1.777 31.594 29.762 0.092 0.000 1.881 260 H HN 0.524 nan 8.280 nan 0.000 0.615 261 A N 0.715 123.620 122.820 0.141 0.000 1.940 261 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 261 A C 2.081 179.718 177.584 0.088 0.000 1.176 261 A CA 1.717 53.785 52.037 0.053 0.000 0.631 261 A CB -0.550 18.468 19.000 0.030 0.000 0.814 261 A HN 0.521 nan 8.150 nan 0.000 0.446 262 I N -0.117 120.534 120.570 0.134 0.000 2.676 262 I HA -0.104 4.066 4.170 -0.000 0.000 0.259 262 I C 2.086 178.297 176.117 0.156 0.000 1.194 262 I CA 1.769 63.166 61.300 0.161 0.000 1.473 262 I CB -0.528 37.590 38.000 0.197 0.000 1.096 262 I HN 0.268 nan 8.210 nan 0.000 0.443 263 T N 0.640 115.277 114.554 0.139 0.000 2.803 263 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 263 T C 1.793 176.531 174.700 0.064 0.000 1.052 263 T CA 1.540 63.694 62.100 0.090 0.000 1.136 263 T CB -0.274 68.655 68.868 0.103 0.000 0.864 263 T HN 0.212 nan 8.240 nan 0.000 0.467 264 L N 1.123 122.391 121.223 0.075 0.000 2.017 264 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 264 L C 2.338 179.239 176.870 0.052 0.000 1.073 264 L CA 1.654 56.533 54.840 0.067 0.000 0.745 264 L CB -0.624 41.470 42.059 0.059 0.000 0.894 264 L HN 0.083 nan 8.230 nan 0.000 0.432 265 D N -1.044 119.400 120.400 0.072 0.000 2.144 265 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 265 D C 2.311 178.668 176.300 0.096 0.000 0.978 265 D CA 0.834 54.882 54.000 0.079 0.000 0.833 265 D CB -0.008 40.865 40.800 0.122 0.000 0.961 265 D HN 0.395 nan 8.370 nan 0.000 0.470 266 Q N -0.425 119.438 119.800 0.105 0.000 2.124 266 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 266 Q C 2.165 178.146 176.000 -0.032 0.000 0.977 266 Q CA 0.771 56.612 55.803 0.063 0.000 0.850 266 Q CB -0.081 28.620 28.738 -0.062 0.000 0.901 266 Q HN 0.340 nan 8.270 nan 0.000 0.429 267 M N 0.311 119.869 119.600 -0.069 0.000 2.086 267 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 267 M C 2.014 178.234 176.300 -0.133 0.000 1.067 267 M CA 1.346 56.583 55.300 -0.105 0.000 1.116 267 M CB 0.011 32.627 32.600 0.026 0.000 1.348 267 M HN 0.085 nan 8.290 nan 0.000 0.407 268 V N 0.691 120.527 119.914 -0.130 0.000 2.255 268 V HA -0.229 3.890 4.120 -0.000 0.000 0.247 268 V C 2.688 178.563 176.094 -0.364 0.000 1.051 268 V CA 2.184 64.304 62.300 -0.300 0.000 1.018 268 V CB -1.970 29.705 31.823 -0.246 0.000 0.641 268 V HN 0.730 nan 8.190 nan 0.000 0.445 269 G N -0.458 108.250 108.800 -0.152 0.000 2.446 269 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 269 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 269 G C 1.771 176.632 174.900 -0.064 0.000 1.168 269 G CA 1.188 46.209 45.100 -0.133 0.000 0.771 269 G HN 0.634 nan 8.290 nan 0.000 0.551 270 A N 0.103 122.918 122.820 -0.008 0.000 1.902 270 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 270 A C 2.338 179.859 177.584 -0.106 0.000 1.181 270 A CA 1.485 53.494 52.037 -0.047 0.000 0.623 270 A CB -0.330 18.581 19.000 -0.149 0.000 0.818 270 A HN 0.300 nan 8.150 nan 0.000 0.443 271 L N -1.083 120.031 121.223 -0.180 0.000 2.131 271 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 271 L C 2.208 179.131 176.870 0.088 0.000 1.087 271 L CA 1.662 56.365 54.840 -0.227 0.000 0.767 271 L CB -1.103 40.656 42.059 -0.500 0.000 0.917 271 L HN 0.536 nan 8.230 nan 0.000 0.441 272 H N -0.744 118.331 119.070 0.008 0.000 2.387 272 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 272 H C 1.830 177.161 175.328 0.006 0.000 1.099 272 H CA 0.848 56.912 56.048 0.026 0.000 1.315 272 H CB 0.131 29.878 29.762 -0.024 0.000 1.380 272 H HN 0.215 nan 8.280 nan 0.000 0.513 273 R N 0.545 121.102 120.500 0.094 0.000 2.339 273 R HA -0.013 4.327 4.340 -0.000 0.000 0.199 273 R C 1.599 177.927 176.300 0.046 0.000 1.018 273 R CA 0.150 56.269 56.100 0.032 0.000 1.036 273 R CB 0.146 30.439 30.300 -0.012 0.000 0.899 273 R HN 0.345 nan 8.270 nan 0.000 0.473 274 L N -0.005 121.274 121.223 0.093 0.000 2.418 274 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 274 L C 0.688 177.625 176.870 0.111 0.000 1.125 274 L CA 0.450 55.358 54.840 0.114 0.000 0.835 274 L CB -0.021 42.151 42.059 0.188 0.000 0.953 274 L HN 0.063 nan 8.230 nan 0.000 0.454 275 R N -0.006 120.556 120.500 0.103 0.000 2.726 275 R HA 0.005 4.344 4.340 -0.000 0.000 0.272 275 R C 0.755 177.066 176.300 0.019 0.000 1.097 275 R CA -0.432 55.699 56.100 0.051 0.000 1.198 275 R CB 0.454 30.772 30.300 0.030 0.000 1.114 275 R HN -0.093 nan 8.270 nan 0.000 0.550 276 D N 0.116 120.517 120.400 0.002 0.000 2.103 276 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 276 D C -0.055 176.237 176.300 -0.015 0.000 0.978 276 D CA 1.366 55.363 54.000 -0.006 0.000 0.829 276 D CB -0.054 40.739 40.800 -0.011 0.000 0.981 276 D HN 0.387 nan 8.370 nan 0.000 0.464 277 D N 0.034 120.420 120.400 -0.023 0.000 2.280 277 D HA 0.087 4.727 4.640 -0.000 0.000 0.243 277 D C 0.293 176.570 176.300 -0.039 0.000 1.129 277 D CA -0.230 53.752 54.000 -0.031 0.000 0.848 277 D CB 1.214 41.992 40.800 -0.036 0.000 1.107 277 D HN -0.219 nan 8.370 nan 0.000 0.471 278 M N 2.731 122.308 119.600 -0.039 0.000 2.431 278 M HA 0.155 4.635 4.480 -0.000 0.000 0.237 278 M C 1.208 177.475 176.300 -0.056 0.000 1.130 278 M CA 0.327 55.599 55.300 -0.047 0.000 1.002 278 M CB 0.129 32.703 32.600 -0.043 0.000 1.524 278 M HN 0.389 nan 8.290 nan 0.000 0.482 279 E N -0.308 119.861 120.200 -0.052 0.000 2.150 279 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 279 E C 0.807 177.371 176.600 -0.061 0.000 0.985 279 E CA 1.029 57.398 56.400 -0.051 0.000 0.814 279 E CB 0.055 29.729 29.700 -0.043 0.000 0.752 279 E HN 0.406 nan 8.360 nan 0.000 0.466 280 D N 0.006 120.361 120.400 -0.074 0.000 2.340 280 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 280 D C -0.367 175.878 176.300 -0.091 0.000 1.039 280 D CA 0.243 54.191 54.000 -0.087 0.000 0.866 280 D CB 0.448 41.180 40.800 -0.113 0.000 0.913 280 D HN -0.073 nan 8.370 nan 0.000 0.523 281 V N 2.101 121.962 119.914 -0.088 0.000 2.432 281 V HA 0.087 4.207 4.120 -0.000 0.000 0.271 281 V C 0.499 176.522 176.094 -0.119 0.000 1.046 281 V CA -0.429 61.816 62.300 -0.093 0.000 0.945 281 V CB 1.301 33.066 31.823 -0.097 0.000 0.992 281 V HN -0.036 nan 8.190 nan 0.000 0.471 282 Q N 5.494 125.218 119.800 -0.127 0.000 2.261 282 Q HA 0.336 4.675 4.340 -0.000 0.000 0.252 282 Q C -2.240 173.603 176.000 -0.262 0.000 0.915 282 Q CA -1.699 54.014 55.803 -0.150 0.000 0.915 282 Q CB 0.952 29.625 28.738 -0.108 0.000 1.204 282 Q HN 0.521 nan 8.270 nan 0.000 0.421 283 P HA -0.088 nan 4.420 nan 0.000 0.266 283 P C -1.147 175.945 177.300 -0.347 0.000 1.195 283 P CA 0.263 63.195 63.100 -0.280 0.000 0.768 283 P CB 0.243 31.855 31.700 -0.147 0.000 0.838 284 Y N 1.077 121.120 120.300 -0.428 0.000 2.610 284 Y HA 0.111 4.661 4.550 -0.000 0.000 0.332 284 Y C 1.234 176.769 175.900 -0.607 0.000 1.201 284 Y CA 0.843 58.458 58.100 -0.809 0.000 1.465 284 Y CB 0.180 37.592 38.460 -1.746 0.000 1.283 284 Y HN 0.347 nan 8.280 nan 0.000 0.563 285 E N 3.060 123.132 120.200 -0.213 0.000 2.256 285 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 285 E C -1.136 175.616 176.600 0.253 0.000 0.877 285 E CA -0.746 55.675 56.400 0.036 0.000 0.757 285 E CB 2.171 31.886 29.700 0.024 0.000 1.183 285 E HN 0.477 nan 8.360 nan 0.000 0.418 286 I N 1.715 122.469 120.570 0.307 0.000 2.474 286 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 286 I C 1.213 177.400 176.117 0.117 0.000 1.048 286 I CA 0.812 62.237 61.300 0.208 0.000 1.383 286 I CB 0.863 38.898 38.000 0.057 0.000 1.412 286 I HN 0.913 nan 8.210 nan 0.000 0.531 287 G N 4.865 113.722 108.800 0.095 0.000 2.137 287 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.237 287 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.237 287 G C 1.181 176.112 174.900 0.052 0.000 1.002 287 G CA 0.463 45.599 45.100 0.061 0.000 0.702 287 G HN 0.740 nan 8.290 nan 0.000 0.515 288 R N -0.037 120.500 120.500 0.061 0.000 2.091 288 R HA -0.074 4.265 4.340 -0.000 0.000 0.238 288 R C 0.869 177.188 176.300 0.031 0.000 1.136 288 R CA 1.888 58.013 56.100 0.040 0.000 0.959 288 R CB -0.125 30.200 30.300 0.040 0.000 0.856 288 R HN 0.622 nan 8.270 nan 0.000 0.437 289 N N -0.720 118.001 118.700 0.035 0.000 2.335 289 N HA 0.123 4.862 4.740 -0.000 0.000 0.304 289 N C -0.118 175.403 175.510 0.019 0.000 1.135 289 N CA -0.580 52.484 53.050 0.024 0.000 0.817 289 N CB 1.860 40.360 38.487 0.022 0.000 1.294 289 N HN -0.082 nan 8.380 nan 0.000 0.497 290 L N 1.110 122.340 121.223 0.011 0.000 2.156 290 L HA 0.276 4.616 4.340 -0.000 0.000 0.208 290 L C -0.385 176.485 176.870 0.000 0.000 1.095 290 L CA 1.560 56.404 54.840 0.006 0.000 0.770 290 L CB -0.099 41.961 42.059 0.002 0.000 0.914 290 L HN 0.461 nan 8.230 nan 0.000 0.439 291 L N 0.040 121.261 121.223 -0.004 0.000 2.334 291 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 291 L C 0.177 177.037 176.870 -0.017 0.000 1.013 291 L CA -0.844 53.986 54.840 -0.015 0.000 0.816 291 L CB 1.460 43.505 42.059 -0.022 0.000 1.278 291 L HN -0.151 nan 8.230 nan 0.000 0.431 292 K N 1.237 121.618 120.400 -0.032 0.000 2.382 292 K HA 0.219 4.538 4.320 -0.000 0.000 0.275 292 K C -0.262 176.303 176.600 -0.059 0.000 1.009 292 K CA -0.454 55.810 56.287 -0.038 0.000 0.970 292 K CB 1.299 33.767 32.500 -0.053 0.000 0.934 292 K HN 0.454 nan 8.250 nan 0.000 0.479 293 V N 0.950 120.838 119.914 -0.043 0.000 3.032 293 V HA 0.070 4.189 4.120 -0.000 0.000 0.307 293 V C -2.165 173.868 176.094 -0.103 0.000 1.097 293 V CA -1.366 60.904 62.300 -0.050 0.000 1.191 293 V CB -0.275 31.534 31.823 -0.023 0.000 0.964 293 V HN 0.624 nan 8.190 nan 0.000 0.494 294 P HA 0.209 nan 4.420 nan 0.000 0.271 294 P C -0.846 176.389 177.300 -0.108 0.000 1.244 294 P CA -0.146 62.870 63.100 -0.140 0.000 0.793 294 P CB 0.046 31.711 31.700 -0.059 0.000 0.984 295 Y N -0.627 119.639 120.300 -0.058 0.000 2.712 295 Y HA -0.025 4.525 4.550 -0.000 0.000 0.333 295 Y C 1.500 177.352 175.900 -0.080 0.000 1.225 295 Y CA 0.017 58.063 58.100 -0.089 0.000 1.499 295 Y CB -0.823 37.627 38.460 -0.017 0.000 1.288 295 Y HN 0.486 nan 8.280 nan 0.000 0.575 296 C N 1.516 120.849 119.300 0.055 0.000 4.358 296 C HA -0.164 4.296 4.460 -0.000 0.000 0.287 296 C C 1.087 176.066 174.990 -0.018 0.000 1.414 296 C CA -0.234 58.780 59.018 -0.007 0.000 1.949 296 C CB -2.558 25.183 27.740 0.001 0.000 1.274 296 C HN 1.044 nan 8.230 nan 0.000 0.793 297 A N -0.244 122.564 122.820 -0.020 0.000 2.567 297 A HA 0.414 4.733 4.320 -0.000 0.000 0.240 297 A C -0.324 177.250 177.584 -0.017 0.000 1.053 297 A CA 0.538 52.565 52.037 -0.016 0.000 0.755 297 A CB 0.148 19.137 19.000 -0.018 0.000 0.978 297 A HN 1.172 nan 8.150 nan 0.000 0.507 298 L N 3.309 124.530 121.223 -0.003 0.000 2.325 298 L HA 0.711 5.051 4.340 -0.000 0.000 0.281 298 L C 0.399 177.315 176.870 0.077 0.000 1.004 298 L CA 0.239 55.085 54.840 0.010 0.000 0.823 298 L CB 1.543 43.578 42.059 -0.040 0.000 1.236 298 L HN 0.715 nan 8.230 nan 0.000 0.415 299 G N 3.510 112.383 108.800 0.122 0.000 2.400 299 G HA2 0.796 4.756 3.960 -0.000 0.000 0.333 299 G HA3 0.796 4.756 3.960 -0.000 0.000 0.333 299 G C -1.504 173.560 174.900 0.274 0.000 1.143 299 G CA -0.187 45.010 45.100 0.161 0.000 0.914 299 G HN 0.957 nan 8.290 nan 0.000 0.480 300 A N 1.616 124.601 122.820 0.274 0.000 2.449 300 A HA 0.848 5.168 4.320 -0.000 0.000 0.302 300 A C -0.479 177.234 177.584 0.216 0.000 1.048 300 A CA -0.631 51.603 52.037 0.328 0.000 0.708 300 A CB 1.478 20.819 19.000 0.568 0.000 1.274 300 A HN 0.660 nan 8.150 nan 0.000 0.410 301 M N 1.281 120.964 119.600 0.138 0.000 2.572 301 M HA 0.582 5.062 4.480 -0.000 0.000 0.299 301 M C -0.347 176.044 176.300 0.151 0.000 1.205 301 M CA -0.397 55.001 55.300 0.164 0.000 0.876 301 M CB 2.735 35.441 32.600 0.176 0.000 1.728 301 M HN 0.742 nan 8.290 nan 0.000 0.458 302 R N 0.050 120.602 120.500 0.088 0.000 2.750 302 R HA 0.906 5.245 4.340 -0.000 0.000 0.281 302 R C -0.568 175.621 176.300 -0.184 0.000 0.972 302 R CA -0.779 55.246 56.100 -0.125 0.000 0.912 302 R CB 2.586 32.587 30.300 -0.499 0.000 1.187 302 R HN 0.969 nan 8.270 nan 0.000 0.464 303 G N 1.160 109.586 108.800 -0.622 0.000 2.428 303 G HA2 0.166 4.125 3.960 -0.000 0.000 0.304 303 G HA3 0.166 4.125 3.960 -0.000 0.000 0.304 303 G C -1.557 172.680 174.900 -1.105 0.000 1.303 303 G CA -0.887 43.483 45.100 -1.217 0.000 0.825 303 G HN 0.294 nan 8.290 nan 0.000 0.484 304 K N 1.218 121.037 120.400 -0.969 0.000 2.237 304 K HA 0.424 4.744 4.320 -0.000 0.000 0.270 304 K C -1.922 174.354 176.600 -0.540 0.000 1.015 304 K CA -0.924 54.793 56.287 -0.951 0.000 0.949 304 K CB 0.993 33.156 32.500 -0.562 0.000 0.976 304 K HN 0.336 nan 8.250 nan 0.000 0.472 305 P HA 0.139 nan 4.420 nan 0.000 0.282 305 P C -1.237 175.811 177.300 -0.420 0.000 1.259 305 P CA -0.602 62.242 63.100 -0.426 0.000 0.826 305 P CB 0.505 32.089 31.700 -0.194 0.000 1.064 306 W N 1.155 122.458 121.300 0.004 0.000 2.419 306 W HA 0.247 4.907 4.660 -0.000 0.000 0.312 306 W C 0.006 176.577 176.519 0.087 0.000 1.323 306 W CA 0.040 57.405 57.345 0.033 0.000 1.293 306 W CB 0.502 29.997 29.460 0.059 0.000 1.324 306 W HN 0.143 nan 8.180 nan 0.000 0.512 307 D N 2.042 122.606 120.400 0.274 0.000 2.780 307 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 307 D C -0.828 175.584 176.300 0.187 0.000 1.135 307 D CA -0.683 53.436 54.000 0.197 0.000 0.859 307 D CB 2.522 43.358 40.800 0.060 0.000 1.530 307 D HN -0.085 nan 8.370 nan 0.000 0.493 308 V N 1.949 121.980 119.914 0.194 0.000 2.521 308 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 308 V C 0.650 176.817 176.094 0.123 0.000 1.034 308 V CA -0.121 62.266 62.300 0.145 0.000 1.045 308 V CB 0.744 32.646 31.823 0.133 0.000 0.974 308 V HN 0.413 nan 8.190 nan 0.000 0.480 309 V N 2.051 122.051 119.914 0.143 0.000 3.102 309 V HA 0.694 4.813 4.120 -0.000 0.000 0.312 309 V C 0.041 176.261 176.094 0.211 0.000 1.135 309 V CA -0.868 61.521 62.300 0.148 0.000 1.022 309 V CB 2.000 33.887 31.823 0.106 0.000 1.056 309 V HN 0.696 nan 8.190 nan 0.000 0.436 310 S N 2.919 118.738 115.700 0.197 0.000 2.544 310 S HA 0.347 4.817 4.470 -0.000 0.000 0.290 310 S C -1.873 172.920 174.600 0.322 0.000 1.276 310 S CA -0.332 57.993 58.200 0.209 0.000 1.075 310 S CB -0.104 63.193 63.200 0.161 0.000 0.849 310 S HN 0.798 nan 8.310 nan 0.000 0.494 311 P HA 0.156 nan 4.420 nan 0.000 0.271 311 P C -1.955 175.413 177.300 0.113 0.000 1.233 311 P CA -1.145 62.107 63.100 0.254 0.000 0.789 311 P CB -0.010 31.777 31.700 0.144 0.000 0.951 312 P HA 0.048 nan 4.420 nan 0.000 0.249 312 P C -0.235 177.018 177.300 -0.079 0.000 1.229 312 P CA 0.455 63.499 63.100 -0.093 0.000 0.788 312 P CB -0.158 31.350 31.700 -0.321 0.000 1.072 313 C N -1.904 117.341 119.300 -0.092 0.000 2.889 313 C HA 0.849 5.309 4.460 -0.000 0.000 0.307 313 C C -2.736 172.233 174.990 -0.036 0.000 1.251 313 C CA -2.720 56.255 59.018 -0.072 0.000 1.593 313 C CB 1.308 28.981 27.740 -0.113 0.000 2.104 313 C HN -0.029 nan 8.230 nan 0.000 0.476 314 P HA 0.442 nan 4.420 nan 0.000 0.272 314 P C -2.119 175.174 177.300 -0.011 0.000 1.240 314 P CA -0.443 62.653 63.100 -0.007 0.000 0.791 314 P CB -0.247 31.450 31.700 -0.005 0.000 0.978 315 P HA 0.230 nan 4.420 nan 0.000 0.293 315 P C -0.673 176.627 177.300 0.001 0.000 1.298 315 P CA -0.180 62.922 63.100 0.002 0.000 0.757 315 P CB 0.536 32.243 31.700 0.012 0.000 1.262 316 S N -1.415 114.290 115.700 0.007 0.000 2.564 316 S HA 0.725 5.195 4.470 -0.000 0.000 0.274 316 S C -1.325 173.291 174.600 0.027 0.000 1.124 316 S CA -0.793 57.416 58.200 0.014 0.000 0.869 316 S CB 0.624 63.830 63.200 0.010 0.000 1.105 316 S HN 0.494 nan 8.310 nan 0.000 0.472 317 I N 3.914 124.506 120.570 0.036 0.000 2.692 317 I HA 0.540 4.710 4.170 -0.000 0.000 0.293 317 I C -1.712 174.439 176.117 0.057 0.000 1.200 317 I CA -0.477 60.849 61.300 0.043 0.000 1.036 317 I CB 1.762 39.780 38.000 0.031 0.000 1.258 317 I HN 0.895 nan 8.210 nan 0.000 0.421 318 N N 4.364 123.104 118.700 0.068 0.000 2.357 318 N HA 0.484 5.224 4.740 -0.000 0.000 0.284 318 N C -1.310 174.236 175.510 0.060 0.000 1.236 318 N CA -0.584 52.509 53.050 0.072 0.000 0.774 318 N CB 2.064 40.610 38.487 0.099 0.000 1.534 318 N HN 0.562 nan 8.380 nan 0.000 0.478 319 S N -0.050 115.679 115.700 0.049 0.000 2.738 319 S HA 0.535 5.004 4.470 -0.000 0.000 0.284 319 S C 0.383 175.006 174.600 0.038 0.000 1.146 319 S CA -0.522 57.701 58.200 0.038 0.000 0.997 319 S CB 0.730 63.946 63.200 0.027 0.000 1.081 319 S HN 0.799 nan 8.310 nan 0.000 0.553 320 S N 0.050 115.767 115.700 0.028 0.000 2.669 320 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 320 S C -0.170 174.437 174.600 0.013 0.000 1.225 320 S CA -0.590 57.623 58.200 0.021 0.000 0.991 320 S CB 0.962 64.170 63.200 0.014 0.000 0.987 320 S HN 1.089 nan 8.310 nan 0.000 0.552 321 S N -0.199 115.503 115.700 0.005 0.000 2.649 321 S HA 0.606 5.075 4.470 -0.000 0.000 0.274 321 S C -0.001 174.602 174.600 0.004 0.000 1.176 321 S CA -0.394 57.810 58.200 0.006 0.000 0.988 321 S CB 0.530 63.734 63.200 0.007 0.000 1.071 321 S HN 1.235 nan 8.310 nan 0.000 0.478 322 G N 2.278 111.088 108.800 0.016 0.000 2.588 322 G HA2 0.494 4.453 3.960 -0.000 0.000 0.281 322 G HA3 0.494 4.453 3.960 -0.000 0.000 0.281 322 G C -0.566 174.367 174.900 0.055 0.000 1.236 322 G CA -0.667 44.445 45.100 0.020 0.000 0.969 322 G HN 0.764 nan 8.290 nan 0.000 0.504 323 R N -0.635 119.901 120.500 0.060 0.000 2.265 323 R HA 0.345 4.684 4.340 -0.000 0.000 0.319 323 R C -0.955 175.438 176.300 0.155 0.000 1.006 323 R CA -0.669 55.490 56.100 0.098 0.000 0.880 323 R CB 0.573 30.911 30.300 0.063 0.000 1.077 323 R HN 0.347 nan 8.270 nan 0.000 0.454 324 F N 3.254 123.229 119.950 0.040 0.000 2.412 324 F HA 0.167 4.694 4.527 -0.001 0.000 0.348 324 F C -0.201 175.636 175.800 0.061 0.000 1.102 324 F CA -0.544 57.485 58.000 0.048 0.000 1.196 324 F CB 0.952 39.990 39.000 0.063 0.000 1.144 324 F HN 0.433 nan 8.300 nan 0.000 0.541 325 D N 7.273 127.231 120.400 -0.736 0.000 2.441 325 D HA 0.081 4.720 4.640 -0.000 0.000 0.231 325 D C 0.972 176.560 176.300 -1.186 0.000 1.073 325 D CA -0.602 52.961 54.000 -0.729 0.000 0.850 325 D CB 0.315 40.849 40.800 -0.443 0.000 1.062 325 D HN 0.674 nan 8.370 nan 0.000 0.524 326 W N 4.415 125.192 121.300 -0.871 0.000 2.421 326 W HA -0.100 4.560 4.660 -0.001 0.000 0.270 326 W C 0.668 177.032 176.519 -0.258 0.000 1.233 326 W CA -0.011 57.008 57.345 -0.543 0.000 1.226 326 W CB -0.515 28.872 29.460 -0.122 0.000 1.121 326 W HN 0.321 nan 8.180 nan 0.000 0.579 327 R N 1.550 121.385 120.500 -1.107 0.000 2.285 327 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 327 R C 2.262 178.320 176.300 -0.402 0.000 1.068 327 R CA 1.556 57.085 56.100 -0.951 0.000 1.004 327 R CB -0.593 29.083 30.300 -1.040 0.000 0.873 327 R HN 0.474 nan 8.270 nan 0.000 0.467 328 I N -2.213 118.172 120.570 -0.308 0.000 2.830 328 I HA -0.110 4.060 4.170 -0.000 0.000 0.263 328 I C 1.284 177.405 176.117 0.006 0.000 1.230 328 I CA 1.196 62.425 61.300 -0.119 0.000 1.480 328 I CB -0.179 37.782 38.000 -0.063 0.000 1.095 328 I HN 0.010 nan 8.210 nan 0.000 0.455 329 L N 2.841 124.107 121.223 0.073 0.000 2.610 329 L HA 0.219 4.559 4.340 -0.000 0.000 0.232 329 L C 1.099 178.031 176.870 0.102 0.000 1.149 329 L CA -0.056 54.873 54.840 0.148 0.000 0.872 329 L CB -1.061 41.153 42.059 0.259 0.000 0.992 329 L HN 0.489 nan 8.230 nan 0.000 0.447 330 I N 0.000 120.591 120.570 0.035 0.000 2.984 330 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 330 I CA 0.000 61.309 61.300 0.015 0.000 1.566 330 I CB 0.000 38.008 38.000 0.014 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494