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 2hcb_1_B DATA FIRST_RESID 77 DATA SEQUENCE DFLNPKYTLE NFIVGEGNRL AYEVVKEALE NLGSLYNPIF IYGSVGTGKT DATA SEQUENCE HLLQAAGNEA KKRGYRVIYS SADDFAQAMV EHLKKGTINE FRNMYKSVDL DATA SEQUENCE LLLDDVQFLS GKERTQIEFF HIFNTLYLLE KQIILASDRH PQKLDGVSDR DATA SEQUENCE LVSRFEGGIL VEIELDNKTR FKIIKEKLKE FNLELRKEVI DYLLENTKNV DATA SEQUENCE REIEGKIKLI KLKGFEGLER KERKERDKLM QIVEFVANYY AVKVEDILSD DATA SEQUENCE KXNKRTSEAR KIAMYLCRKV CSASLIEIAR AFKXXDHTTV IHAIRSVEEE DATA SEQUENCE KKXXRKFKHL VGFLEKQAFD KIC 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 77 D HA 0.000 nan 4.640 nan 0.000 0.175 77 D C 0.000 176.335 176.300 0.058 0.000 2.045 77 D CA 0.000 53.961 54.000 -0.064 0.000 0.868 77 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 78 F N 0.345 120.330 119.950 0.059 0.000 2.871 78 F HA -0.238 4.289 4.527 0.001 0.000 0.326 78 F C -0.429 175.351 175.800 -0.033 0.000 0.675 78 F CA -0.003 58.034 58.000 0.061 0.000 1.188 78 F CB -0.963 38.136 39.000 0.165 0.000 1.567 78 F HN 0.031 nan 8.300 nan 0.000 0.325 79 L N 1.089 122.381 121.223 0.115 0.000 2.255 79 L HA 0.300 4.641 4.340 0.001 0.000 0.289 79 L C 0.484 177.366 176.870 0.019 0.000 1.046 79 L CA -0.374 54.477 54.840 0.018 0.000 0.816 79 L CB 0.834 42.917 42.059 0.040 0.000 1.197 79 L HN 0.028 nan 8.230 nan 0.000 0.427 80 N N 5.198 123.909 118.700 0.018 0.000 2.430 80 N HA 0.158 4.898 4.740 0.001 0.000 0.265 80 N C -1.786 173.697 175.510 -0.045 0.000 1.100 80 N CA -1.635 51.408 53.050 -0.011 0.000 0.961 80 N CB 1.832 40.304 38.487 -0.023 0.000 1.075 80 N HN 0.241 nan 8.380 nan 0.000 0.478 81 P HA -0.159 nan 4.420 nan 0.000 0.218 81 P C 1.184 178.417 177.300 -0.112 0.000 1.146 81 P CA 1.055 64.122 63.100 -0.055 0.000 0.813 81 P CB 0.428 32.100 31.700 -0.046 0.000 0.778 82 K N -0.426 119.826 120.400 -0.246 0.000 2.001 82 K HA -0.169 4.151 4.320 0.001 0.000 0.223 82 K C 0.613 176.991 176.600 -0.370 0.000 1.055 82 K CA 1.503 57.554 56.287 -0.392 0.000 0.965 82 K CB -1.420 30.654 32.500 -0.711 0.000 0.730 82 K HN 0.275 nan 8.250 nan 0.000 0.449 83 Y N 0.705 120.902 120.300 -0.173 0.000 2.544 83 Y HA 0.115 4.666 4.550 0.001 0.000 0.330 83 Y C 0.970 176.860 175.900 -0.016 0.000 1.136 83 Y CA 0.266 58.180 58.100 -0.310 0.000 1.417 83 Y CB 0.560 38.663 38.460 -0.597 0.000 1.229 83 Y HN -0.045 nan 8.280 nan 0.000 0.532 84 T N 2.459 117.221 114.554 0.345 0.000 2.816 84 T HA 0.342 4.693 4.350 0.001 0.000 0.299 84 T C 0.680 175.594 174.700 0.356 0.000 1.230 84 T CA -0.631 61.636 62.100 0.277 0.000 1.007 84 T CB 0.941 69.902 68.868 0.156 0.000 1.289 84 T HN 0.488 nan 8.240 nan 0.000 0.508 85 L N 1.665 123.025 121.223 0.228 0.000 1.955 85 L HA -0.012 4.328 4.340 0.001 0.000 0.213 85 L C 2.735 179.814 176.870 0.349 0.000 1.072 85 L CA 1.864 56.858 54.840 0.257 0.000 0.755 85 L CB -0.443 41.670 42.059 0.089 0.000 0.888 85 L HN 0.684 nan 8.230 nan 0.000 0.432 86 E N -0.153 120.193 120.200 0.244 0.000 2.035 86 E HA -0.317 4.034 4.350 0.001 0.000 0.204 86 E C 1.953 178.670 176.600 0.195 0.000 1.025 86 E CA 1.440 57.959 56.400 0.197 0.000 0.835 86 E CB -0.671 29.104 29.700 0.126 0.000 0.764 86 E HN 0.465 nan 8.360 nan 0.000 0.457 87 N N -0.180 118.648 118.700 0.213 0.000 2.661 87 N HA -0.167 4.574 4.740 0.001 0.000 0.196 87 N C -0.173 175.489 175.510 0.255 0.000 1.129 87 N CA 0.236 53.421 53.050 0.226 0.000 0.938 87 N CB -0.129 38.507 38.487 0.248 0.000 0.966 87 N HN -0.004 nan 8.380 nan 0.000 0.450 88 F N 1.222 121.176 119.950 0.007 0.000 2.444 88 F HA 0.395 4.922 4.527 0.000 0.000 0.342 88 F C -0.291 175.382 175.800 -0.211 0.000 1.121 88 F CA -1.111 56.724 58.000 -0.275 0.000 0.997 88 F CB 0.727 39.496 39.000 -0.385 0.000 1.130 88 F HN -0.269 nan 8.300 nan 0.000 0.454 89 I N 6.477 126.683 120.570 -0.608 0.000 2.532 89 I HA 0.318 4.488 4.170 0.001 0.000 0.292 89 I C -0.366 175.467 176.117 -0.473 0.000 1.014 89 I CA -0.786 60.258 61.300 -0.426 0.000 1.340 89 I CB 1.368 39.177 38.000 -0.317 0.000 1.422 89 I HN 0.301 nan 8.210 nan 0.000 0.528 90 V N 4.239 123.980 119.914 -0.288 0.000 2.448 90 V HA 0.896 5.016 4.120 0.001 0.000 0.295 90 V C 0.369 176.387 176.094 -0.125 0.000 1.025 90 V CA -0.439 61.730 62.300 -0.219 0.000 0.859 90 V CB 1.395 33.026 31.823 -0.321 0.000 0.988 90 V HN 1.000 nan 8.190 nan 0.000 0.431 91 G N 2.060 110.814 108.800 -0.076 0.000 2.682 91 G HA2 0.502 4.462 3.960 0.001 0.000 0.290 91 G HA3 0.502 4.462 3.960 0.001 0.000 0.290 91 G C -0.849 174.043 174.900 -0.014 0.000 1.425 91 G CA -0.535 44.541 45.100 -0.040 0.000 0.807 91 G HN 0.603 nan 8.290 nan 0.000 0.482 92 E N -0.087 120.108 120.200 -0.009 0.000 2.614 92 E HA 0.340 4.691 4.350 0.001 0.000 0.321 92 E C 1.081 177.684 176.600 0.004 0.000 1.354 92 E CA 0.477 56.878 56.400 0.001 0.000 1.469 92 E CB -0.661 29.037 29.700 -0.003 0.000 1.197 92 E HN 0.667 nan 8.360 nan 0.000 0.497 93 G N 1.948 110.754 108.800 0.010 0.000 2.686 93 G HA2 -0.102 3.858 3.960 0.001 0.000 0.158 93 G HA3 -0.102 3.858 3.960 0.001 0.000 0.158 93 G C 0.623 175.537 174.900 0.024 0.000 1.438 93 G CA -0.006 45.099 45.100 0.008 0.000 0.781 93 G HN 0.497 nan 8.290 nan 0.000 1.041 94 N N 0.169 118.901 118.700 0.054 0.000 2.167 94 N HA 0.064 4.804 4.740 0.001 0.000 0.234 94 N C 1.766 177.373 175.510 0.162 0.000 1.312 94 N CA -0.082 53.043 53.050 0.124 0.000 0.861 94 N CB 0.157 38.777 38.487 0.222 0.000 1.217 94 N HN 0.279 nan 8.380 nan 0.000 0.504 95 R N 0.763 121.324 120.500 0.102 0.000 2.105 95 R HA -0.023 4.318 4.340 0.001 0.000 0.239 95 R C 1.778 178.163 176.300 0.142 0.000 1.135 95 R CA 0.666 56.832 56.100 0.110 0.000 0.967 95 R CB -0.520 29.814 30.300 0.057 0.000 0.861 95 R HN 0.211 nan 8.270 nan 0.000 0.442 96 L N 0.966 122.248 121.223 0.098 0.000 1.961 96 L HA -0.119 4.221 4.340 0.001 0.000 0.210 96 L C 2.741 179.660 176.870 0.082 0.000 1.072 96 L CA 1.745 56.632 54.840 0.077 0.000 0.749 96 L CB -0.538 41.554 42.059 0.054 0.000 0.889 96 L HN 0.439 nan 8.230 nan 0.000 0.432 97 A N -1.607 121.262 122.820 0.081 0.000 2.076 97 A HA -0.296 4.025 4.320 0.001 0.000 0.220 97 A C 2.020 179.625 177.584 0.035 0.000 1.160 97 A CA 1.676 53.743 52.037 0.050 0.000 0.653 97 A CB -0.863 18.160 19.000 0.039 0.000 0.801 97 A HN 0.625 nan 8.150 nan 0.000 0.455 98 Y N 0.249 120.521 120.300 -0.046 0.000 2.130 98 Y HA -0.072 4.478 4.550 0.001 0.000 0.287 98 Y C 2.198 178.071 175.900 -0.045 0.000 1.124 98 Y CA 1.998 60.049 58.100 -0.082 0.000 1.118 98 Y CB -0.109 38.353 38.460 0.002 0.000 0.994 98 Y HN 0.377 nan 8.280 nan 0.000 0.497 99 E N -0.646 119.631 120.200 0.128 0.000 2.478 99 E HA -0.086 4.264 4.350 0.001 0.000 0.198 99 E C 2.025 178.614 176.600 -0.018 0.000 1.046 99 E CA 0.550 56.974 56.400 0.040 0.000 0.870 99 E CB 0.145 29.905 29.700 0.100 0.000 0.818 99 E HN 0.342 nan 8.360 nan 0.000 0.527 100 V N 0.251 120.153 119.914 -0.020 0.000 2.331 100 V HA -0.171 3.950 4.120 0.001 0.000 0.242 100 V C 2.211 178.266 176.094 -0.065 0.000 1.034 100 V CA 1.022 63.306 62.300 -0.026 0.000 1.027 100 V CB -0.083 31.738 31.823 -0.002 0.000 0.667 100 V HN 0.103 nan 8.190 nan 0.000 0.457 101 V N 0.055 119.901 119.914 -0.114 0.000 2.626 101 V HA -0.167 3.953 4.120 0.001 0.000 0.252 101 V C 2.477 178.449 176.094 -0.204 0.000 1.067 101 V CA 1.586 63.793 62.300 -0.154 0.000 1.081 101 V CB -0.624 31.081 31.823 -0.196 0.000 0.686 101 V HN 0.421 nan 8.190 nan 0.000 0.468 102 K N 0.713 120.954 120.400 -0.265 0.000 1.980 102 K HA -0.131 4.189 4.320 0.001 0.000 0.208 102 K C 2.112 178.630 176.600 -0.137 0.000 1.043 102 K CA 1.648 57.778 56.287 -0.262 0.000 0.938 102 K CB -0.219 32.085 32.500 -0.327 0.000 0.724 102 K HN 0.511 nan 8.250 nan 0.000 0.438 103 E N 0.024 120.168 120.200 -0.093 0.000 2.153 103 E HA -0.142 4.208 4.350 0.001 0.000 0.194 103 E C 1.709 178.278 176.600 -0.053 0.000 0.988 103 E CA 1.041 57.409 56.400 -0.052 0.000 0.811 103 E CB -0.053 29.631 29.700 -0.026 0.000 0.746 103 E HN 0.375 nan 8.360 nan 0.000 0.466 104 A N 0.372 123.155 122.820 -0.061 0.000 2.119 104 A HA -0.062 4.258 4.320 0.001 0.000 0.217 104 A C 1.835 179.361 177.584 -0.096 0.000 1.153 104 A CA 0.564 52.566 52.037 -0.058 0.000 0.692 104 A CB -0.003 18.974 19.000 -0.038 0.000 0.799 104 A HN 0.151 nan 8.150 nan 0.000 0.458 105 L N -0.825 120.332 121.223 -0.109 0.000 2.611 105 L HA 0.210 4.551 4.340 0.001 0.000 0.229 105 L C 1.569 178.366 176.870 -0.122 0.000 1.137 105 L CA 0.735 55.495 54.840 -0.134 0.000 0.901 105 L CB -0.130 41.856 42.059 -0.122 0.000 1.098 105 L HN 0.425 nan 8.230 nan 0.000 0.456 106 E N -0.815 119.331 120.200 -0.089 0.000 2.083 106 E HA 0.069 4.419 4.350 0.001 0.000 0.193 106 E C 0.501 177.069 176.600 -0.055 0.000 0.950 106 E CA 0.121 56.491 56.400 -0.051 0.000 0.849 106 E CB 0.200 29.883 29.700 -0.027 0.000 0.827 106 E HN 0.307 nan 8.360 nan 0.000 0.465 107 N N 1.283 119.947 118.700 -0.058 0.000 2.801 107 N HA 0.129 4.870 4.740 0.001 0.000 0.235 107 N C -1.272 174.170 175.510 -0.113 0.000 1.069 107 N CA -0.499 52.511 53.050 -0.066 0.000 0.946 107 N CB 0.288 38.751 38.487 -0.039 0.000 1.212 107 N HN -0.077 nan 8.380 nan 0.000 0.509 108 L N 2.288 123.399 121.223 -0.187 0.000 2.534 108 L HA 0.130 4.470 4.340 0.001 0.000 0.271 108 L C 1.695 178.456 176.870 -0.181 0.000 1.178 108 L CA 0.735 55.440 54.840 -0.225 0.000 0.907 108 L CB 0.007 41.837 42.059 -0.380 0.000 1.164 108 L HN 0.678 nan 8.230 nan 0.000 0.482 109 G N 1.821 110.519 108.800 -0.171 0.000 2.189 109 G HA2 -0.348 3.612 3.960 0.001 0.000 0.267 109 G HA3 -0.348 3.612 3.960 0.001 0.000 0.267 109 G C 1.116 175.884 174.900 -0.220 0.000 0.975 109 G CA 0.754 45.727 45.100 -0.213 0.000 0.644 109 G HN 0.610 nan 8.290 nan 0.000 0.537 110 S N -0.773 114.835 115.700 -0.154 0.000 2.502 110 S HA 0.336 4.806 4.470 0.001 0.000 0.228 110 S C 2.069 176.612 174.600 -0.096 0.000 1.061 110 S CA 0.630 58.753 58.200 -0.127 0.000 0.935 110 S CB 0.078 63.227 63.200 -0.085 0.000 0.809 110 S HN 0.381 nan 8.310 nan 0.000 0.510 111 L N -0.693 120.496 121.223 -0.057 0.000 1.982 111 L HA 0.168 4.508 4.340 0.001 0.000 0.206 111 L C -0.241 176.679 176.870 0.083 0.000 1.078 111 L CA 1.497 56.343 54.840 0.011 0.000 0.749 111 L CB 0.093 42.165 42.059 0.021 0.000 0.894 111 L HN 0.344 nan 8.230 nan 0.000 0.436 112 Y N -0.861 119.399 120.300 -0.066 0.000 2.399 112 Y HA 0.133 4.683 4.550 0.001 0.000 0.327 112 Y C 0.240 176.094 175.900 -0.076 0.000 1.111 112 Y CA -0.766 57.298 58.100 -0.061 0.000 1.047 112 Y CB 1.140 39.587 38.460 -0.021 0.000 1.259 112 Y HN 0.013 nan 8.280 nan 0.000 0.434 113 N N 3.919 122.491 118.700 -0.213 0.000 2.335 113 N HA 0.174 4.914 4.740 0.001 0.000 0.197 113 N C -2.297 173.208 175.510 -0.008 0.000 1.045 113 N CA 0.159 53.099 53.050 -0.184 0.000 0.928 113 N CB -0.263 37.962 38.487 -0.436 0.000 1.118 113 N HN 0.342 nan 8.380 nan 0.000 0.471 114 P HA 0.082 nan 4.420 nan 0.000 0.238 114 P C -0.566 176.939 177.300 0.342 0.000 1.679 114 P CA 0.333 63.594 63.100 0.268 0.000 1.080 114 P CB -1.024 30.945 31.700 0.448 0.000 1.961 115 I N 2.135 122.856 120.570 0.251 0.000 2.496 115 I HA 0.179 4.349 4.170 0.001 0.000 0.285 115 I C 0.540 176.810 176.117 0.255 0.000 1.080 115 I CA -0.299 61.138 61.300 0.228 0.000 1.404 115 I CB 0.078 38.154 38.000 0.126 0.000 1.403 115 I HN 0.086 nan 8.210 nan 0.000 0.539 116 F N 8.077 128.084 119.950 0.095 0.000 2.445 116 F HA 0.589 5.117 4.527 0.001 0.000 0.348 116 F C -0.497 175.337 175.800 0.057 0.000 1.125 116 F CA -0.653 57.366 58.000 0.033 0.000 0.983 116 F CB 0.734 39.731 39.000 -0.005 0.000 1.198 116 F HN 0.179 nan 8.300 nan 0.000 0.436 117 I N 7.164 127.597 120.570 -0.228 0.000 2.437 117 I HA 0.430 4.600 4.170 0.001 0.000 0.298 117 I C -1.176 174.891 176.117 -0.083 0.000 0.984 117 I CA -1.123 60.142 61.300 -0.058 0.000 1.214 117 I CB 1.522 39.464 38.000 -0.096 0.000 1.365 117 I HN 0.638 nan 8.210 nan 0.000 0.469 118 Y N 2.717 122.963 120.300 -0.090 0.000 2.519 118 Y HA 0.875 5.425 4.550 0.001 0.000 0.336 118 Y C -0.432 175.475 175.900 0.012 0.000 1.089 118 Y CA -0.820 57.247 58.100 -0.056 0.000 1.025 118 Y CB 1.602 40.113 38.460 0.084 0.000 1.318 118 Y HN 0.687 nan 8.280 nan 0.000 0.452 119 G N 1.105 109.869 108.800 -0.059 0.000 2.911 119 G HA2 0.571 4.532 3.960 0.001 0.000 0.299 119 G HA3 0.571 4.532 3.960 0.001 0.000 0.299 119 G C -1.239 173.658 174.900 -0.005 0.000 1.283 119 G CA -0.929 44.108 45.100 -0.106 0.000 0.805 119 G HN 0.714 nan 8.290 nan 0.000 0.548 120 S N -1.488 114.212 115.700 -0.000 0.000 2.477 120 S HA 0.492 4.963 4.470 0.001 0.000 0.261 120 S C 0.654 175.272 174.600 0.030 0.000 1.197 120 S CA -0.454 57.765 58.200 0.032 0.000 1.015 120 S CB 0.455 63.678 63.200 0.038 0.000 1.077 120 S HN 0.523 nan 8.310 nan 0.000 0.505 121 V N 1.394 121.335 119.914 0.045 0.000 2.999 121 V HA 0.317 4.437 4.120 0.001 0.000 0.307 121 V C 1.412 177.530 176.094 0.041 0.000 1.084 121 V CA 0.525 62.853 62.300 0.047 0.000 1.155 121 V CB -0.289 31.574 31.823 0.067 0.000 0.975 121 V HN 1.154 nan 8.190 nan 0.000 0.490 122 G N 3.655 112.480 108.800 0.042 0.000 2.293 122 G HA2 -0.249 3.712 3.960 0.001 0.000 0.271 122 G HA3 -0.249 3.712 3.960 0.001 0.000 0.271 122 G C 0.618 175.544 174.900 0.042 0.000 0.857 122 G CA 0.794 45.922 45.100 0.046 0.000 1.221 122 G HN 0.918 nan 8.290 nan 0.000 0.445 123 T N -0.801 113.776 114.554 0.038 0.000 3.037 123 T HA 0.405 4.756 4.350 0.001 0.000 0.252 123 T C 2.031 176.777 174.700 0.078 0.000 1.073 123 T CA 1.203 63.325 62.100 0.037 0.000 1.091 123 T CB 0.266 69.144 68.868 0.015 0.000 0.935 123 T HN 1.865 nan 8.240 nan 0.000 0.488 124 G N 1.962 110.829 108.800 0.112 0.000 2.183 124 G HA2 -0.204 3.756 3.960 0.001 0.000 0.168 124 G HA3 -0.204 3.756 3.960 0.001 0.000 0.168 124 G C 0.889 175.917 174.900 0.214 0.000 1.008 124 G CA 0.247 45.489 45.100 0.237 0.000 0.677 124 G HN 0.493 nan 8.290 nan 0.000 0.498 125 K N 0.116 120.568 120.400 0.087 0.000 2.044 125 K HA -0.102 4.218 4.320 0.001 0.000 0.210 125 K C 2.224 178.829 176.600 0.008 0.000 1.049 125 K CA 1.964 58.261 56.287 0.017 0.000 0.927 125 K CB -0.755 31.722 32.500 -0.040 0.000 0.713 125 K HN 0.256 nan 8.250 nan 0.000 0.443 126 T N 0.472 115.022 114.554 -0.007 0.000 2.833 126 T HA -0.171 4.180 4.350 0.001 0.000 0.269 126 T C 1.749 176.334 174.700 -0.191 0.000 1.054 126 T CA 1.565 63.631 62.100 -0.057 0.000 1.135 126 T CB -0.401 68.407 68.868 -0.100 0.000 0.869 126 T HN 0.433 nan 8.240 nan 0.000 0.466 127 H N 0.369 119.292 119.070 -0.246 0.000 2.267 127 H HA -0.058 4.499 4.556 0.001 0.000 0.297 127 H C 2.191 177.467 175.328 -0.086 0.000 1.080 127 H CA 1.302 57.225 56.048 -0.209 0.000 1.278 127 H CB -0.273 29.600 29.762 0.184 0.000 1.365 127 H HN 0.083 nan 8.280 nan 0.000 0.489 128 L N 0.103 121.382 121.223 0.092 0.000 1.971 128 L HA -0.202 4.139 4.340 0.001 0.000 0.215 128 L C 2.255 179.101 176.870 -0.040 0.000 1.072 128 L CA 1.440 56.211 54.840 -0.116 0.000 0.758 128 L CB -1.006 40.926 42.059 -0.211 0.000 0.889 128 L HN 0.325 nan 8.230 nan 0.000 0.433 129 L N -0.669 120.551 121.223 -0.005 0.000 2.021 129 L HA -0.286 4.054 4.340 0.001 0.000 0.215 129 L C 2.682 179.604 176.870 0.087 0.000 1.074 129 L CA 1.795 56.669 54.840 0.058 0.000 0.760 129 L CB -1.001 41.138 42.059 0.133 0.000 0.889 129 L HN 0.429 nan 8.230 nan 0.000 0.433 130 Q N -1.365 118.453 119.800 0.029 0.000 2.124 130 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 130 Q C 2.296 178.333 176.000 0.061 0.000 0.977 130 Q CA 1.633 57.426 55.803 -0.016 0.000 0.850 130 Q CB -0.288 28.372 28.738 -0.129 0.000 0.901 130 Q HN 0.604 nan 8.270 nan 0.000 0.429 131 A N 0.883 123.757 122.820 0.091 0.000 1.898 131 A HA -0.061 4.260 4.320 0.001 0.000 0.216 131 A C 2.297 179.910 177.584 0.049 0.000 1.181 131 A CA 1.668 53.778 52.037 0.120 0.000 0.620 131 A CB -0.583 18.529 19.000 0.187 0.000 0.819 131 A HN 0.371 nan 8.150 nan 0.000 0.442 132 A N -0.343 122.482 122.820 0.008 0.000 1.835 132 A HA 0.129 4.449 4.320 0.001 0.000 0.215 132 A C 2.436 180.025 177.584 0.009 0.000 1.199 132 A CA 1.880 53.904 52.037 -0.022 0.000 0.615 132 A CB -1.556 17.416 19.000 -0.046 0.000 0.838 132 A HN 0.847 nan 8.150 nan 0.000 0.444 133 G N -0.740 108.083 108.800 0.038 0.000 2.501 133 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 133 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 133 G C 1.353 176.288 174.900 0.059 0.000 1.114 133 G CA 1.039 46.173 45.100 0.058 0.000 0.757 133 G HN 0.490 nan 8.290 nan 0.000 0.559 134 N N 0.237 118.969 118.700 0.054 0.000 2.290 134 N HA -0.034 4.706 4.740 0.001 0.000 0.179 134 N C 2.065 177.604 175.510 0.049 0.000 1.016 134 N CA 0.974 54.054 53.050 0.051 0.000 0.871 134 N CB 0.018 38.537 38.487 0.054 0.000 0.987 134 N HN 0.440 nan 8.380 nan 0.000 0.431 135 E N 0.924 121.150 120.200 0.043 0.000 2.150 135 E HA 0.026 4.376 4.350 0.001 0.000 0.193 135 E C 1.701 178.340 176.600 0.065 0.000 0.985 135 E CA 0.983 57.408 56.400 0.041 0.000 0.814 135 E CB -0.051 29.659 29.700 0.016 0.000 0.752 135 E HN 0.283 nan 8.360 nan 0.000 0.466 136 A N 1.879 124.738 122.820 0.065 0.000 1.825 136 A HA -0.234 4.087 4.320 0.001 0.000 0.214 136 A C 2.055 179.741 177.584 0.170 0.000 1.206 136 A CA 2.187 54.295 52.037 0.118 0.000 0.609 136 A CB -0.760 18.275 19.000 0.059 0.000 0.851 136 A HN 0.383 nan 8.150 nan 0.000 0.445 137 K N -0.195 120.270 120.400 0.109 0.000 2.442 137 K HA -0.093 4.227 4.320 0.001 0.000 0.198 137 K C 1.602 178.235 176.600 0.055 0.000 1.044 137 K CA 1.702 58.037 56.287 0.079 0.000 0.948 137 K CB -0.185 32.347 32.500 0.054 0.000 0.762 137 K HN 0.373 nan 8.250 nan 0.000 0.472 138 K N 0.930 121.367 120.400 0.062 0.000 2.486 138 K HA 0.043 4.363 4.320 0.001 0.000 0.194 138 K C 1.285 177.912 176.600 0.044 0.000 1.033 138 K CA 0.420 56.734 56.287 0.044 0.000 1.004 138 K CB 0.258 32.784 32.500 0.044 0.000 0.798 138 K HN 0.168 nan 8.250 nan 0.000 0.495 139 R N -2.225 118.319 120.500 0.074 0.000 2.446 139 R HA 0.169 4.509 4.340 0.001 0.000 0.254 139 R C 0.809 177.049 176.300 -0.100 0.000 0.918 139 R CA 0.502 56.629 56.100 0.045 0.000 1.069 139 R CB 1.420 31.840 30.300 0.200 0.000 1.194 139 R HN 0.306 nan 8.270 nan 0.000 0.534 140 G N 0.166 108.926 108.800 -0.066 0.000 2.436 140 G HA2 -0.278 3.682 3.960 0.001 0.000 0.204 140 G HA3 -0.278 3.682 3.960 0.001 0.000 0.204 140 G C -0.134 174.702 174.900 -0.108 0.000 1.026 140 G CA -0.533 44.484 45.100 -0.139 0.000 0.658 140 G HN 0.159 nan 8.290 nan 0.000 0.499 141 Y N 2.426 122.719 120.300 -0.011 0.000 2.890 141 Y HA 0.266 4.817 4.550 0.001 0.000 0.341 141 Y C 1.638 177.532 175.900 -0.011 0.000 1.269 141 Y CA 0.423 58.515 58.100 -0.013 0.000 1.517 141 Y CB 0.347 38.798 38.460 -0.014 0.000 1.314 141 Y HN 0.167 nan 8.280 nan 0.000 0.622 142 R N 1.788 122.380 120.500 0.154 0.000 2.347 142 R HA 0.441 4.782 4.340 0.001 0.000 0.304 142 R C -1.271 175.069 176.300 0.068 0.000 1.072 142 R CA -0.366 55.779 56.100 0.076 0.000 0.980 142 R CB 0.593 30.918 30.300 0.041 0.000 0.986 142 R HN 0.387 nan 8.270 nan 0.000 0.448 143 V N 5.578 125.522 119.914 0.051 0.000 2.686 143 V HA 0.483 4.604 4.120 0.001 0.000 0.306 143 V C -0.236 175.887 176.094 0.049 0.000 1.065 143 V CA -0.726 61.606 62.300 0.054 0.000 0.894 143 V CB 2.315 34.182 31.823 0.073 0.000 1.004 143 V HN 0.645 nan 8.190 nan 0.000 0.424 144 I N 3.929 124.529 120.570 0.051 0.000 2.498 144 I HA 0.484 4.654 4.170 0.001 0.000 0.290 144 I C -1.454 174.762 176.117 0.166 0.000 1.032 144 I CA -0.750 60.591 61.300 0.068 0.000 1.073 144 I CB 2.260 40.207 38.000 -0.088 0.000 1.251 144 I HN 0.728 nan 8.210 nan 0.000 0.426 145 Y N 5.619 125.985 120.300 0.109 0.000 2.377 145 Y HA 0.685 5.236 4.550 0.001 0.000 0.339 145 Y C -0.598 175.398 175.900 0.160 0.000 1.011 145 Y CA -0.121 58.051 58.100 0.120 0.000 1.093 145 Y CB 1.646 40.174 38.460 0.115 0.000 1.201 145 Y HN 0.513 nan 8.280 nan 0.000 0.455 146 S N 2.745 118.183 115.700 -0.437 0.000 2.533 146 S HA 0.337 4.808 4.470 0.001 0.000 0.271 146 S C -1.198 173.120 174.600 -0.470 0.000 1.143 146 S CA -0.888 57.163 58.200 -0.249 0.000 0.891 146 S CB 1.267 64.581 63.200 0.191 0.000 1.105 146 S HN 0.872 nan 8.310 nan 0.000 0.468 147 S N 1.723 117.282 115.700 -0.234 0.000 2.584 147 S HA 0.498 4.969 4.470 0.001 0.000 0.270 147 S C 1.401 175.991 174.600 -0.017 0.000 1.346 147 S CA -0.068 58.067 58.200 -0.108 0.000 1.018 147 S CB 0.803 64.041 63.200 0.063 0.000 0.899 147 S HN 0.968 nan 8.310 nan 0.000 0.542 148 A N 0.775 123.583 122.820 -0.019 0.000 1.969 148 A HA -0.025 4.295 4.320 0.001 0.000 0.218 148 A C 1.745 179.439 177.584 0.184 0.000 1.169 148 A CA 1.689 53.723 52.037 -0.004 0.000 0.635 148 A CB -1.075 17.869 19.000 -0.094 0.000 0.810 148 A HN 0.943 nan 8.150 nan 0.000 0.445 149 D N -0.737 119.809 120.400 0.243 0.000 2.249 149 D HA -0.053 4.587 4.640 0.001 0.000 0.205 149 D C 1.091 177.459 176.300 0.112 0.000 0.962 149 D CA 0.791 54.879 54.000 0.147 0.000 0.860 149 D CB 0.055 40.852 40.800 -0.004 0.000 0.955 149 D HN 0.304 nan 8.370 nan 0.000 0.505 150 D N -0.489 119.986 120.400 0.125 0.000 2.149 150 D HA -0.137 4.504 4.640 0.001 0.000 0.201 150 D C 1.612 178.025 176.300 0.188 0.000 0.972 150 D CA 0.383 54.447 54.000 0.106 0.000 0.835 150 D CB -0.343 40.484 40.800 0.045 0.000 0.966 150 D HN 0.252 nan 8.370 nan 0.000 0.476 151 F N 1.930 121.947 119.950 0.113 0.000 2.095 151 F HA -0.232 4.296 4.527 0.001 0.000 0.298 151 F C 2.185 178.064 175.800 0.132 0.000 1.104 151 F CA 1.654 59.764 58.000 0.182 0.000 1.232 151 F CB -0.187 38.879 39.000 0.110 0.000 0.987 151 F HN -0.057 nan 8.300 nan 0.000 0.475 152 A N 0.402 123.379 122.820 0.262 0.000 1.849 152 A HA -0.319 4.002 4.320 0.001 0.000 0.217 152 A C 2.052 179.616 177.584 -0.034 0.000 1.202 152 A CA 2.221 54.323 52.037 0.108 0.000 0.629 152 A CB -1.185 17.880 19.000 0.108 0.000 0.834 152 A HN 0.640 nan 8.150 nan 0.000 0.447 153 Q N -0.594 119.204 119.800 -0.004 0.000 2.437 153 Q HA 0.070 4.410 4.340 0.001 0.000 0.210 153 Q C 2.097 178.067 176.000 -0.051 0.000 0.972 153 Q CA 0.851 56.637 55.803 -0.028 0.000 0.903 153 Q CB -0.355 28.381 28.738 -0.003 0.000 0.967 153 Q HN 0.695 nan 8.270 nan 0.000 0.486 154 A N 1.239 124.022 122.820 -0.063 0.000 1.903 154 A HA -0.076 4.245 4.320 0.001 0.000 0.213 154 A C 2.017 179.380 177.584 -0.368 0.000 1.185 154 A CA 0.745 52.756 52.037 -0.043 0.000 0.628 154 A CB -0.403 18.704 19.000 0.177 0.000 0.830 154 A HN 0.371 nan 8.150 nan 0.000 0.446 155 M N 0.285 119.418 119.600 -0.779 0.000 2.086 155 M HA -0.130 4.350 4.480 0.001 0.000 0.261 155 M C 1.719 177.750 176.300 -0.447 0.000 1.067 155 M CA 2.168 56.843 55.300 -1.043 0.000 1.116 155 M CB -0.212 31.954 32.600 -0.723 0.000 1.348 155 M HN 0.204 nan 8.290 nan 0.000 0.407 156 V N 0.118 119.880 119.914 -0.252 0.000 2.809 156 V HA -0.145 3.975 4.120 0.001 0.000 0.256 156 V C 2.247 178.274 176.094 -0.112 0.000 1.080 156 V CA 1.391 63.608 62.300 -0.138 0.000 1.102 156 V CB -0.859 30.913 31.823 -0.085 0.000 0.705 156 V HN 0.478 nan 8.190 nan 0.000 0.475 157 E N -0.560 119.563 120.200 -0.128 0.000 2.051 157 E HA -0.133 4.217 4.350 0.001 0.000 0.189 157 E C 2.249 178.757 176.600 -0.153 0.000 0.979 157 E CA 0.815 57.137 56.400 -0.129 0.000 0.803 157 E CB -0.183 29.433 29.700 -0.140 0.000 0.761 157 E HN 0.666 nan 8.360 nan 0.000 0.451 158 H N 0.828 119.786 119.070 -0.188 0.000 2.353 158 H HA -0.140 4.417 4.556 0.001 0.000 0.298 158 H C 2.460 177.718 175.328 -0.117 0.000 1.103 158 H CA 1.102 57.058 56.048 -0.154 0.000 1.293 158 H CB -0.159 29.443 29.762 -0.267 0.000 1.372 158 H HN 0.137 nan 8.280 nan 0.000 0.501 159 L N 0.765 121.970 121.223 -0.030 0.000 1.970 159 L HA -0.240 4.101 4.340 0.001 0.000 0.212 159 L C 2.710 179.568 176.870 -0.020 0.000 1.071 159 L CA 1.517 56.340 54.840 -0.028 0.000 0.751 159 L CB -0.260 41.767 42.059 -0.053 0.000 0.889 159 L HN 0.197 nan 8.230 nan 0.000 0.432 160 K N -0.119 120.259 120.400 -0.038 0.000 2.063 160 K HA -0.209 4.112 4.320 0.001 0.000 0.208 160 K C 1.816 178.400 176.600 -0.026 0.000 1.048 160 K CA 1.428 57.696 56.287 -0.032 0.000 0.928 160 K CB -0.083 32.393 32.500 -0.041 0.000 0.713 160 K HN 0.289 nan 8.250 nan 0.000 0.442 161 K N -0.112 120.265 120.400 -0.038 0.000 2.487 161 K HA 0.029 4.349 4.320 0.001 0.000 0.192 161 K C 0.570 177.173 176.600 0.005 0.000 1.027 161 K CA 0.424 56.693 56.287 -0.030 0.000 1.054 161 K CB 0.376 32.833 32.500 -0.072 0.000 0.824 161 K HN 0.323 nan 8.250 nan 0.000 0.510 162 G N 2.791 111.601 108.800 0.018 0.000 2.356 162 G HA2 -0.287 3.673 3.960 0.001 0.000 0.296 162 G HA3 -0.287 3.673 3.960 0.001 0.000 0.296 162 G C 0.430 175.372 174.900 0.069 0.000 1.022 162 G CA 1.040 46.163 45.100 0.038 0.000 0.961 162 G HN 0.423 nan 8.290 nan 0.000 0.510 163 T N -3.003 111.620 114.554 0.115 0.000 3.296 163 T HA 0.387 4.737 4.350 0.001 0.000 0.285 163 T C 1.777 176.612 174.700 0.225 0.000 1.014 163 T CA 0.408 62.618 62.100 0.183 0.000 0.920 163 T CB 0.314 69.329 68.868 0.245 0.000 1.143 163 T HN 0.528 nan 8.240 nan 0.000 0.522 164 I N 2.006 122.666 120.570 0.150 0.000 2.800 164 I HA -0.088 4.083 4.170 0.001 0.000 0.266 164 I C 1.345 177.566 176.117 0.174 0.000 1.249 164 I CA 1.094 62.469 61.300 0.125 0.000 1.458 164 I CB -0.332 37.714 38.000 0.077 0.000 1.093 164 I HN 0.189 nan 8.210 nan 0.000 0.466 165 N N 0.877 119.663 118.700 0.143 0.000 2.251 165 N HA -0.142 4.599 4.740 0.001 0.000 0.181 165 N C 1.666 177.247 175.510 0.119 0.000 1.019 165 N CA 1.539 54.663 53.050 0.124 0.000 0.862 165 N CB -0.404 38.137 38.487 0.091 0.000 0.992 165 N HN 0.646 nan 8.380 nan 0.000 0.429 166 E N -0.244 120.033 120.200 0.129 0.000 2.338 166 E HA -0.155 4.195 4.350 0.001 0.000 0.197 166 E C 1.549 178.210 176.600 0.102 0.000 1.007 166 E CA 0.470 56.940 56.400 0.116 0.000 0.849 166 E CB -0.418 29.366 29.700 0.140 0.000 0.774 166 E HN 0.317 nan 8.360 nan 0.000 0.506 167 F N 2.287 122.157 119.950 -0.133 0.000 2.060 167 F HA -0.007 4.520 4.527 0.000 0.000 0.295 167 F C 2.373 178.204 175.800 0.052 0.000 1.120 167 F CA 1.499 59.346 58.000 -0.255 0.000 1.205 167 F CB -0.130 38.499 39.000 -0.618 0.000 0.986 167 F HN -0.207 nan 8.300 nan 0.000 0.470 168 R N 0.425 120.939 120.500 0.023 0.000 2.094 168 R HA -0.220 4.121 4.340 0.001 0.000 0.239 168 R C 2.012 178.327 176.300 0.026 0.000 1.137 168 R CA 1.877 57.975 56.100 -0.003 0.000 0.943 168 R CB -0.774 29.593 30.300 0.111 0.000 0.850 168 R HN 0.315 nan 8.270 nan 0.000 0.433 169 N N 0.581 119.307 118.700 0.044 0.000 2.104 169 N HA -0.209 4.532 4.740 0.001 0.000 0.190 169 N C 1.682 177.207 175.510 0.025 0.000 1.024 169 N CA 1.419 54.492 53.050 0.038 0.000 0.853 169 N CB -0.233 38.278 38.487 0.041 0.000 1.008 169 N HN 0.262 nan 8.380 nan 0.000 0.424 170 M N -0.592 119.014 119.600 0.011 0.000 2.108 170 M HA -0.219 4.261 4.480 0.001 0.000 0.261 170 M C 1.414 177.656 176.300 -0.097 0.000 1.066 170 M CA 1.635 56.907 55.300 -0.046 0.000 1.107 170 M CB -0.138 32.421 32.600 -0.069 0.000 1.356 170 M HN 0.105 nan 8.290 nan 0.000 0.406 171 Y N 0.033 120.258 120.300 -0.126 0.000 2.337 171 Y HA -0.041 4.509 4.550 0.001 0.000 0.293 171 Y C 1.979 177.859 175.900 -0.034 0.000 1.123 171 Y CA 1.175 59.234 58.100 -0.069 0.000 1.201 171 Y CB 0.030 38.439 38.460 -0.085 0.000 1.011 171 Y HN 0.191 nan 8.280 nan 0.000 0.545 172 K N -0.038 120.423 120.400 0.101 0.000 2.486 172 K HA 0.001 4.321 4.320 0.001 0.000 0.194 172 K C 0.951 177.561 176.600 0.016 0.000 1.033 172 K CA 0.869 57.183 56.287 0.045 0.000 1.004 172 K CB 0.051 32.571 32.500 0.033 0.000 0.798 172 K HN 0.127 nan 8.250 nan 0.000 0.495 173 S N 0.405 116.110 115.700 0.009 0.000 2.577 173 S HA 0.226 4.696 4.470 0.001 0.000 0.239 173 S C 0.005 174.601 174.600 -0.007 0.000 1.236 173 S CA -0.865 57.334 58.200 -0.002 0.000 1.233 173 S CB -0.447 62.750 63.200 -0.005 0.000 0.908 173 S HN 0.042 nan 8.310 nan 0.000 0.493 174 V N -2.452 117.460 119.914 -0.002 0.000 2.962 174 V HA 0.594 4.715 4.120 0.001 0.000 0.313 174 V C -0.121 175.978 176.094 0.009 0.000 1.099 174 V CA -0.843 61.459 62.300 0.003 0.000 0.971 174 V CB 1.861 33.681 31.823 -0.006 0.000 1.028 174 V HN 0.173 nan 8.190 nan 0.000 0.430 175 D N 1.297 121.715 120.400 0.031 0.000 2.305 175 D HA 0.235 4.876 4.640 0.001 0.000 0.206 175 D C 0.152 176.419 176.300 -0.055 0.000 0.974 175 D CA 1.028 55.037 54.000 0.015 0.000 0.871 175 D CB 1.188 42.066 40.800 0.129 0.000 0.947 175 D HN 0.402 nan 8.370 nan 0.000 0.516 176 L N 1.162 122.369 121.223 -0.026 0.000 2.464 176 L HA 0.336 4.676 4.340 0.001 0.000 0.266 176 L C -1.887 174.991 176.870 0.012 0.000 0.965 176 L CA -0.764 54.056 54.840 -0.034 0.000 0.833 176 L CB 2.727 44.759 42.059 -0.046 0.000 1.296 176 L HN -0.184 nan 8.230 nan 0.000 0.405 177 L N 5.248 126.488 121.223 0.028 0.000 2.325 177 L HA 0.549 4.890 4.340 0.001 0.000 0.281 177 L C -1.207 175.708 176.870 0.075 0.000 1.004 177 L CA -0.081 54.808 54.840 0.081 0.000 0.823 177 L CB 1.583 43.726 42.059 0.140 0.000 1.236 177 L HN 0.451 nan 8.230 nan 0.000 0.415 178 L N 6.336 127.597 121.223 0.062 0.000 2.313 178 L HA 0.445 4.785 4.340 0.001 0.000 0.273 178 L C -0.763 176.026 176.870 -0.135 0.000 1.028 178 L CA -0.416 54.429 54.840 0.008 0.000 0.871 178 L CB 1.229 43.354 42.059 0.110 0.000 1.242 178 L HN 0.438 nan 8.230 nan 0.000 0.434 179 L N 2.982 124.122 121.223 -0.138 0.000 2.272 179 L HA 0.433 4.774 4.340 0.001 0.000 0.284 179 L C -0.100 176.562 176.870 -0.347 0.000 1.045 179 L CA 0.171 54.853 54.840 -0.264 0.000 0.842 179 L CB 0.544 42.443 42.059 -0.266 0.000 1.224 179 L HN 0.408 nan 8.230 nan 0.000 0.430 180 D N 2.523 122.661 120.400 -0.437 0.000 2.348 180 D HA 0.116 4.756 4.640 0.001 0.000 0.249 180 D C -0.224 175.874 176.300 -0.338 0.000 1.110 180 D CA 0.052 53.841 54.000 -0.352 0.000 0.967 180 D CB 1.120 41.731 40.800 -0.315 0.000 1.139 180 D HN 0.480 nan 8.370 nan 0.000 0.466 181 D N 1.209 121.400 120.400 -0.349 0.000 2.740 181 D HA -0.146 4.495 4.640 0.001 0.000 0.231 181 D C 1.441 177.387 176.300 -0.590 0.000 1.194 181 D CA 0.213 53.893 54.000 -0.534 0.000 0.673 181 D CB -0.974 39.480 40.800 -0.577 0.000 0.995 181 D HN 0.108 nan 8.370 nan 0.000 0.411 182 V N 0.912 120.524 119.914 -0.503 0.000 2.332 182 V HA -0.355 3.765 4.120 0.001 0.000 0.248 182 V C 2.823 178.704 176.094 -0.355 0.000 1.055 182 V CA 2.480 64.510 62.300 -0.450 0.000 1.038 182 V CB -0.389 31.112 31.823 -0.537 0.000 0.651 182 V HN 0.610 nan 8.190 nan 0.000 0.450 183 Q N -0.373 119.189 119.800 -0.396 0.000 2.366 183 Q HA -0.279 4.062 4.340 0.001 0.000 0.214 183 Q C 1.563 177.516 176.000 -0.078 0.000 0.994 183 Q CA 2.097 57.747 55.803 -0.254 0.000 0.909 183 Q CB -0.709 27.851 28.738 -0.298 0.000 0.918 183 Q HN 0.562 nan 8.270 nan 0.000 0.436 184 F N 0.317 120.225 119.950 -0.071 0.000 2.754 184 F HA 0.127 4.654 4.527 0.001 0.000 0.303 184 F C 1.169 176.948 175.800 -0.036 0.000 1.196 184 F CA -0.285 57.687 58.000 -0.046 0.000 1.416 184 F CB -0.128 38.845 39.000 -0.044 0.000 1.092 184 F HN 0.050 nan 8.300 nan 0.000 0.541 185 L N -1.051 120.235 121.223 0.105 0.000 2.307 185 L HA 0.079 4.420 4.340 0.001 0.000 0.211 185 L C 1.427 178.344 176.870 0.079 0.000 1.099 185 L CA 0.348 55.230 54.840 0.070 0.000 0.816 185 L CB -0.957 41.122 42.059 0.033 0.000 0.952 185 L HN 0.004 nan 8.230 nan 0.000 0.455 186 S N -0.093 115.657 115.700 0.084 0.000 2.702 186 S HA 0.232 4.703 4.470 0.001 0.000 0.314 186 S C 1.475 176.108 174.600 0.056 0.000 1.244 186 S CA 0.908 59.149 58.200 0.068 0.000 1.058 186 S CB -0.125 63.119 63.200 0.073 0.000 0.783 186 S HN 0.746 nan 8.310 nan 0.000 0.503 187 G N 4.796 113.620 108.800 0.040 0.000 2.420 187 G HA2 -0.245 3.716 3.960 0.001 0.000 0.221 187 G HA3 -0.245 3.716 3.960 0.001 0.000 0.221 187 G C -0.149 174.767 174.900 0.027 0.000 1.117 187 G CA 0.212 45.329 45.100 0.028 0.000 0.657 187 G HN 0.767 nan 8.290 nan 0.000 0.512 188 K N 1.452 121.875 120.400 0.039 0.000 2.338 188 K HA 0.426 4.747 4.320 0.001 0.000 0.290 188 K C 0.921 177.546 176.600 0.041 0.000 1.069 188 K CA 0.318 56.630 56.287 0.042 0.000 0.941 188 K CB 1.565 34.101 32.500 0.061 0.000 1.023 188 K HN 0.479 nan 8.250 nan 0.000 0.477 189 E N 2.818 123.033 120.200 0.026 0.000 2.166 189 E HA -0.092 4.259 4.350 0.001 0.000 0.192 189 E C 1.710 178.322 176.600 0.019 0.000 0.967 189 E CA 0.456 56.864 56.400 0.012 0.000 0.840 189 E CB 0.343 30.042 29.700 -0.002 0.000 0.795 189 E HN 0.383 nan 8.360 nan 0.000 0.470 190 R N 0.244 120.761 120.500 0.030 0.000 2.100 190 R HA 0.018 4.358 4.340 0.001 0.000 0.220 190 R C 1.957 178.305 176.300 0.079 0.000 1.091 190 R CA 1.951 58.076 56.100 0.042 0.000 0.986 190 R CB -0.565 29.753 30.300 0.031 0.000 0.888 190 R HN 0.055 nan 8.270 nan 0.000 0.444 191 T N 0.315 114.922 114.554 0.088 0.000 2.915 191 T HA -0.077 4.273 4.350 0.001 0.000 0.269 191 T C 1.505 176.339 174.700 0.222 0.000 1.071 191 T CA 1.171 63.361 62.100 0.149 0.000 1.132 191 T CB -0.061 68.879 68.868 0.121 0.000 0.878 191 T HN 0.341 nan 8.240 nan 0.000 0.479 192 Q N 0.160 120.049 119.800 0.149 0.000 1.990 192 Q HA 0.102 4.443 4.340 0.001 0.000 0.195 192 Q C 2.424 178.528 176.000 0.174 0.000 0.977 192 Q CA 0.653 56.554 55.803 0.162 0.000 0.828 192 Q CB -0.149 28.645 28.738 0.093 0.000 0.896 192 Q HN 0.307 nan 8.270 nan 0.000 0.447 193 I N 1.345 121.944 120.570 0.047 0.000 2.182 193 I HA -0.358 3.813 4.170 0.001 0.000 0.248 193 I C 2.232 178.276 176.117 -0.121 0.000 1.073 193 I CA 1.717 62.963 61.300 -0.090 0.000 1.335 193 I CB -0.711 37.229 38.000 -0.101 0.000 1.031 193 I HN 0.358 nan 8.210 nan 0.000 0.420 194 E N 0.605 120.861 120.200 0.094 0.000 2.077 194 E HA -0.257 4.093 4.350 0.001 0.000 0.193 194 E C 2.024 178.784 176.600 0.268 0.000 0.989 194 E CA 1.310 57.839 56.400 0.215 0.000 0.800 194 E CB -0.410 29.497 29.700 0.346 0.000 0.746 194 E HN 0.441 nan 8.360 nan 0.000 0.452 195 F N -0.227 119.825 119.950 0.171 0.000 2.186 195 F HA -0.119 4.409 4.527 0.001 0.000 0.299 195 F C 1.874 177.725 175.800 0.086 0.000 1.090 195 F CA 1.224 59.253 58.000 0.048 0.000 1.307 195 F CB -0.569 38.342 39.000 -0.148 0.000 1.019 195 F HN 0.146 nan 8.300 nan 0.000 0.489 196 F N 0.839 120.646 119.950 -0.238 0.000 2.115 196 F HA -0.329 4.199 4.527 0.001 0.000 0.300 196 F C 2.509 178.197 175.800 -0.186 0.000 1.092 196 F CA 2.382 60.190 58.000 -0.320 0.000 1.245 196 F CB -0.668 38.143 39.000 -0.316 0.000 0.995 196 F HN 0.062 nan 8.300 nan 0.000 0.481 197 H N 0.654 119.746 119.070 0.037 0.000 2.307 197 H HA -0.049 4.507 4.556 0.001 0.000 0.303 197 H C 2.451 177.705 175.328 -0.125 0.000 1.073 197 H CA 1.854 57.876 56.048 -0.044 0.000 1.338 197 H CB -1.242 28.580 29.762 0.100 0.000 1.389 197 H HN 0.499 nan 8.280 nan 0.000 0.503 198 I N -1.570 119.016 120.570 0.026 0.000 2.423 198 I HA -0.207 3.963 4.170 0.001 0.000 0.254 198 I C 2.400 178.415 176.117 -0.169 0.000 1.151 198 I CA 1.361 62.638 61.300 -0.038 0.000 1.421 198 I CB -0.623 37.391 38.000 0.023 0.000 1.079 198 I HN -0.067 nan 8.210 nan 0.000 0.431 199 F N 3.067 122.698 119.950 -0.532 0.000 2.039 199 F HA -0.167 4.360 4.527 0.001 0.000 0.294 199 F C 2.424 178.033 175.800 -0.318 0.000 1.130 199 F CA 1.884 59.548 58.000 -0.559 0.000 1.189 199 F CB -0.516 37.960 39.000 -0.872 0.000 0.983 199 F HN 0.012 nan 8.300 nan 0.000 0.471 200 N N 0.083 118.645 118.700 -0.230 0.000 2.061 200 N HA -0.192 4.548 4.740 0.001 0.000 0.193 200 N C 1.827 177.226 175.510 -0.187 0.000 1.030 200 N CA 2.191 55.080 53.050 -0.268 0.000 0.856 200 N CB -1.174 37.097 38.487 -0.360 0.000 1.023 200 N HN 0.340 nan 8.380 nan 0.000 0.424 201 T N 2.325 116.795 114.554 -0.140 0.000 2.607 201 T HA -0.091 4.259 4.350 0.001 0.000 0.267 201 T C 2.202 176.841 174.700 -0.103 0.000 1.049 201 T CA 0.951 62.997 62.100 -0.090 0.000 1.162 201 T CB -0.477 68.363 68.868 -0.047 0.000 0.863 201 T HN 0.144 nan 8.240 nan 0.000 0.424 202 L N -0.631 120.507 121.223 -0.143 0.000 2.042 202 L HA -0.141 4.199 4.340 0.001 0.000 0.210 202 L C 2.313 179.070 176.870 -0.188 0.000 1.076 202 L CA 1.579 56.326 54.840 -0.156 0.000 0.749 202 L CB -0.550 41.404 42.059 -0.175 0.000 0.893 202 L HN 0.322 nan 8.230 nan 0.000 0.432 203 Y N 0.534 120.593 120.300 -0.403 0.000 2.070 203 Y HA -0.294 4.256 4.550 0.001 0.000 0.280 203 Y C 2.410 178.162 175.900 -0.248 0.000 1.148 203 Y CA 1.730 59.591 58.100 -0.398 0.000 1.125 203 Y CB -0.109 38.052 38.460 -0.498 0.000 0.975 203 Y HN -0.007 nan 8.280 nan 0.000 0.492 204 L N -0.033 121.249 121.223 0.099 0.000 2.353 204 L HA -0.201 4.139 4.340 0.001 0.000 0.220 204 L C 1.727 178.580 176.870 -0.029 0.000 1.133 204 L CA 0.756 55.629 54.840 0.055 0.000 0.798 204 L CB -0.376 41.688 42.059 0.009 0.000 0.922 204 L HN 0.350 nan 8.230 nan 0.000 0.445 205 L N -0.853 120.332 121.223 -0.064 0.000 2.591 205 L HA 0.040 4.380 4.340 0.001 0.000 0.228 205 L C 0.602 177.410 176.870 -0.103 0.000 1.133 205 L CA 0.120 54.918 54.840 -0.070 0.000 0.880 205 L CB -0.269 41.753 42.059 -0.061 0.000 1.033 205 L HN 0.221 nan 8.230 nan 0.000 0.450 206 E N 0.487 120.590 120.200 -0.162 0.000 2.476 206 E HA -0.191 4.159 4.350 0.001 0.000 0.251 206 E C -0.308 176.172 176.600 -0.201 0.000 1.130 206 E CA 0.465 56.732 56.400 -0.222 0.000 0.736 206 E CB -0.776 28.823 29.700 -0.168 0.000 1.298 206 E HN 0.466 nan 8.360 nan 0.000 0.400 207 K N 0.782 121.066 120.400 -0.193 0.000 2.098 207 K HA 0.295 4.616 4.320 0.001 0.000 0.258 207 K C 0.188 176.676 176.600 -0.188 0.000 0.973 207 K CA -0.728 55.465 56.287 -0.155 0.000 0.898 207 K CB 1.109 33.547 32.500 -0.103 0.000 1.057 207 K HN -0.070 nan 8.250 nan 0.000 0.447 208 Q N 2.396 122.100 119.800 -0.159 0.000 2.296 208 Q HA 0.266 4.607 4.340 0.001 0.000 0.262 208 Q C -1.133 174.808 176.000 -0.097 0.000 0.981 208 Q CA 0.314 56.028 55.803 -0.149 0.000 0.905 208 Q CB 0.374 29.019 28.738 -0.155 0.000 1.186 208 Q HN 0.595 nan 8.270 nan 0.000 0.399 209 I N 5.567 126.090 120.570 -0.078 0.000 2.478 209 I HA 0.464 4.635 4.170 0.001 0.000 0.287 209 I C -1.425 174.741 176.117 0.081 0.000 1.042 209 I CA -0.844 60.464 61.300 0.014 0.000 1.067 209 I CB 1.080 39.089 38.000 0.015 0.000 1.233 209 I HN 0.682 nan 8.210 nan 0.000 0.431 210 I N 7.781 128.398 120.570 0.078 0.000 2.436 210 I HA 0.389 4.560 4.170 0.001 0.000 0.289 210 I C -0.855 175.276 176.117 0.025 0.000 1.010 210 I CA -0.775 60.561 61.300 0.060 0.000 1.098 210 I CB 1.560 39.565 38.000 0.009 0.000 1.266 210 I HN 0.286 nan 8.210 nan 0.000 0.434 211 L N 4.664 125.878 121.223 -0.015 0.000 2.365 211 L HA 0.897 5.237 4.340 0.001 0.000 0.267 211 L C 0.155 176.751 176.870 -0.457 0.000 1.033 211 L CA -0.868 53.834 54.840 -0.230 0.000 0.802 211 L CB 1.347 43.258 42.059 -0.248 0.000 1.267 211 L HN 0.778 nan 8.230 nan 0.000 0.457 212 A N 0.312 122.771 122.820 -0.601 0.000 2.513 212 A HA 0.689 5.009 4.320 0.001 0.000 0.296 212 A C -0.819 176.418 177.584 -0.579 0.000 1.052 212 A CA -0.297 51.407 52.037 -0.555 0.000 0.714 212 A CB 1.780 20.600 19.000 -0.301 0.000 1.279 212 A HN 0.586 nan 8.150 nan 0.000 0.397 213 S N -0.256 115.131 115.700 -0.522 0.000 2.651 213 S HA 0.569 5.040 4.470 0.001 0.000 0.279 213 S C 0.023 174.537 174.600 -0.145 0.000 1.148 213 S CA 0.240 58.227 58.200 -0.354 0.000 0.837 213 S CB 1.377 64.389 63.200 -0.314 0.000 1.138 213 S HN 0.920 nan 8.310 nan 0.000 0.478 214 D N 0.819 121.149 120.400 -0.115 0.000 2.347 214 D HA 0.027 4.667 4.640 0.001 0.000 0.213 214 D C 0.566 176.934 176.300 0.113 0.000 0.985 214 D CA 0.367 54.362 54.000 -0.009 0.000 0.879 214 D CB -0.039 40.742 40.800 -0.032 0.000 0.919 214 D HN 0.568 nan 8.370 nan 0.000 0.526 215 R N -1.078 119.500 120.500 0.131 0.000 2.867 215 R HA 0.349 4.690 4.340 0.001 0.000 0.268 215 R C -0.283 176.104 176.300 0.145 0.000 1.014 215 R CA -0.866 55.355 56.100 0.202 0.000 0.946 215 R CB 0.771 31.135 30.300 0.106 0.000 1.208 215 R HN -0.037 nan 8.270 nan 0.000 0.477 216 H N 1.726 120.690 119.070 -0.177 0.000 2.815 216 H HA 0.076 4.632 4.556 0.001 0.000 0.350 216 H C -1.653 173.471 175.328 -0.341 0.000 1.080 216 H CA -1.236 54.410 56.048 -0.670 0.000 1.433 216 H CB 1.500 30.927 29.762 -0.558 0.000 1.432 216 H HN 0.317 nan 8.280 nan 0.000 0.592 217 P HA -0.251 nan 4.420 nan 0.000 0.220 217 P C 1.212 178.441 177.300 -0.118 0.000 1.155 217 P CA 2.223 64.988 63.100 -0.558 0.000 0.880 217 P CB 0.031 31.214 31.700 -0.861 0.000 0.790 218 Q N -0.866 118.980 119.800 0.077 0.000 2.451 218 Q HA -0.009 4.331 4.340 0.001 0.000 0.206 218 Q C 1.206 177.240 176.000 0.056 0.000 0.947 218 Q CA 0.802 56.655 55.803 0.082 0.000 0.937 218 Q CB -0.337 28.459 28.738 0.097 0.000 1.025 218 Q HN 0.266 nan 8.270 nan 0.000 0.511 219 K N 0.712 121.152 120.400 0.066 0.000 2.417 219 K HA 0.235 4.555 4.320 0.001 0.000 0.196 219 K C 0.114 176.737 176.600 0.039 0.000 1.023 219 K CA -0.094 56.220 56.287 0.045 0.000 1.122 219 K CB 0.410 32.944 32.500 0.057 0.000 0.850 219 K HN 0.188 nan 8.250 nan 0.000 0.521 220 L N 2.829 124.074 121.223 0.036 0.000 2.480 220 L HA 0.090 4.431 4.340 0.001 0.000 0.243 220 L C -0.531 176.365 176.870 0.043 0.000 1.315 220 L CA -0.443 54.423 54.840 0.043 0.000 1.231 220 L CB -0.299 41.797 42.059 0.062 0.000 1.444 220 L HN 0.053 nan 8.230 nan 0.000 0.409 221 D N 1.403 121.823 120.400 0.034 0.000 2.419 221 D HA 0.153 4.794 4.640 0.001 0.000 0.236 221 D C 1.242 177.562 176.300 0.033 0.000 1.165 221 D CA 1.014 55.030 54.000 0.028 0.000 0.882 221 D CB 0.923 41.737 40.800 0.022 0.000 1.201 221 D HN 0.553 nan 8.370 nan 0.000 0.443 222 G N -0.419 108.396 108.800 0.026 0.000 2.176 222 G HA2 -0.157 3.803 3.960 0.001 0.000 0.252 222 G HA3 -0.157 3.803 3.960 0.001 0.000 0.252 222 G C -0.199 174.723 174.900 0.037 0.000 1.024 222 G CA 0.236 45.352 45.100 0.028 0.000 0.755 222 G HN 0.433 nan 8.290 nan 0.000 0.507 223 V N 0.564 120.501 119.914 0.038 0.000 2.760 223 V HA 0.690 4.811 4.120 0.001 0.000 0.309 223 V C 0.914 177.017 176.094 0.016 0.000 1.077 223 V CA -0.426 61.905 62.300 0.052 0.000 0.910 223 V CB 1.894 33.784 31.823 0.111 0.000 1.008 223 V HN 1.215 nan 8.190 nan 0.000 0.424 224 S N 2.043 117.736 115.700 -0.011 0.000 2.561 224 S HA -0.072 4.398 4.470 0.001 0.000 0.294 224 S C 0.991 175.548 174.600 -0.071 0.000 1.294 224 S CA 0.335 58.497 58.200 -0.063 0.000 1.055 224 S CB 0.467 63.594 63.200 -0.121 0.000 0.819 224 S HN 0.832 nan 8.310 nan 0.000 0.503 225 D N 2.280 122.636 120.400 -0.074 0.000 2.190 225 D HA -0.190 4.450 4.640 0.001 0.000 0.200 225 D C 2.203 178.446 176.300 -0.094 0.000 0.992 225 D CA 1.613 55.571 54.000 -0.069 0.000 0.854 225 D CB -0.084 40.680 40.800 -0.060 0.000 0.936 225 D HN 0.862 nan 8.370 nan 0.000 0.462 226 R N -0.163 120.272 120.500 -0.109 0.000 2.240 226 R HA 0.040 4.380 4.340 0.001 0.000 0.203 226 R C 2.360 178.576 176.300 -0.140 0.000 1.011 226 R CA 0.334 56.386 56.100 -0.080 0.000 1.007 226 R CB -0.450 29.820 30.300 -0.050 0.000 0.911 226 R HN 0.218 nan 8.270 nan 0.000 0.468 227 L N 0.808 121.886 121.223 -0.241 0.000 2.162 227 L HA 0.002 4.343 4.340 0.001 0.000 0.205 227 L C 2.329 178.616 176.870 -0.971 0.000 1.086 227 L CA 0.317 54.786 54.840 -0.618 0.000 0.778 227 L CB -0.028 41.790 42.059 -0.402 0.000 0.928 227 L HN -0.060 nan 8.230 nan 0.000 0.446 228 V N -0.373 119.313 119.914 -0.379 0.000 2.307 228 V HA -0.230 3.890 4.120 0.001 0.000 0.245 228 V C 2.454 178.431 176.094 -0.195 0.000 1.045 228 V CA 2.008 64.223 62.300 -0.142 0.000 1.024 228 V CB -0.604 31.203 31.823 -0.027 0.000 0.651 228 V HN 0.585 nan 8.190 nan 0.000 0.449 229 S N -0.429 115.160 115.700 -0.185 0.000 2.603 229 S HA -0.052 4.418 4.470 0.001 0.000 0.229 229 S C 1.851 176.355 174.600 -0.159 0.000 0.972 229 S CA 0.726 58.848 58.200 -0.131 0.000 0.935 229 S CB -0.274 62.873 63.200 -0.089 0.000 0.769 229 S HN 0.564 nan 8.310 nan 0.000 0.536 230 R N -0.551 119.762 120.500 -0.312 0.000 2.128 230 R HA 0.282 4.622 4.340 0.001 0.000 0.211 230 R C 1.447 177.657 176.300 -0.150 0.000 1.067 230 R CA 0.707 56.631 56.100 -0.294 0.000 1.010 230 R CB -0.227 29.722 30.300 -0.585 0.000 0.922 230 R HN 0.385 nan 8.270 nan 0.000 0.457 231 F N 1.783 121.639 119.950 -0.156 0.000 2.075 231 F HA -0.071 4.456 4.527 0.001 0.000 0.297 231 F C 0.745 176.387 175.800 -0.262 0.000 1.113 231 F CA 0.760 58.631 58.000 -0.215 0.000 1.218 231 F CB -0.682 38.005 39.000 -0.521 0.000 0.984 231 F HN -0.111 nan 8.300 nan 0.000 0.472 232 E N -0.223 119.911 120.200 -0.110 0.000 2.265 232 E HA 0.357 4.708 4.350 0.001 0.000 0.272 232 E C 0.939 177.545 176.600 0.009 0.000 1.067 232 E CA 0.658 57.001 56.400 -0.096 0.000 0.900 232 E CB 0.090 29.732 29.700 -0.096 0.000 1.017 232 E HN 0.481 nan 8.360 nan 0.000 0.431 233 G N 2.549 111.395 108.800 0.077 0.000 2.551 233 G HA2 -0.162 3.798 3.960 0.001 0.000 0.186 233 G HA3 -0.162 3.798 3.960 0.001 0.000 0.186 233 G C 0.643 175.712 174.900 0.283 0.000 1.002 233 G CA -0.215 44.970 45.100 0.141 0.000 0.723 233 G HN 0.686 nan 8.290 nan 0.000 0.481 234 G N 0.064 109.063 108.800 0.331 0.000 2.964 234 G HA2 0.582 4.542 3.960 0.001 0.000 0.191 234 G HA3 0.582 4.542 3.960 0.001 0.000 0.191 234 G C 0.110 175.244 174.900 0.389 0.000 1.978 234 G CA 0.234 45.661 45.100 0.544 0.000 0.861 234 G HN 0.612 nan 8.290 nan 0.000 0.584 235 I N 0.272 120.998 120.570 0.260 0.000 2.533 235 I HA 0.320 4.491 4.170 0.001 0.000 0.290 235 I C -1.468 174.744 176.117 0.158 0.000 1.056 235 I CA -0.625 60.728 61.300 0.089 0.000 1.057 235 I CB 2.579 40.576 38.000 -0.006 0.000 1.240 235 I HN 0.017 nan 8.210 nan 0.000 0.423 236 L N 7.381 128.678 121.223 0.123 0.000 2.265 236 L HA 0.483 4.823 4.340 0.001 0.000 0.289 236 L C -0.261 176.762 176.870 0.255 0.000 1.033 236 L CA -0.493 54.464 54.840 0.195 0.000 0.814 236 L CB 1.492 43.601 42.059 0.083 0.000 1.203 236 L HN 0.329 nan 8.230 nan 0.000 0.423 237 V N 0.963 121.067 119.914 0.316 0.000 2.448 237 V HA 0.624 4.745 4.120 0.001 0.000 0.295 237 V C -0.170 176.016 176.094 0.153 0.000 1.025 237 V CA -0.868 61.556 62.300 0.206 0.000 0.859 237 V CB 1.528 33.418 31.823 0.112 0.000 0.988 237 V HN 0.759 nan 8.190 nan 0.000 0.431 238 E N 3.446 123.616 120.200 -0.050 0.000 2.250 238 E HA 0.660 5.010 4.350 0.001 0.000 0.269 238 E C -1.166 175.296 176.600 -0.230 0.000 1.018 238 E CA -0.977 55.118 56.400 -0.508 0.000 0.873 238 E CB 1.807 31.211 29.700 -0.494 0.000 1.134 238 E HN 0.815 nan 8.360 nan 0.000 0.403 239 I N 2.993 123.415 120.570 -0.247 0.000 2.464 239 I HA 0.197 4.367 4.170 0.001 0.000 0.277 239 I C -0.547 175.518 176.117 -0.086 0.000 1.040 239 I CA -0.275 60.968 61.300 -0.095 0.000 1.153 239 I CB 1.404 39.386 38.000 -0.030 0.000 1.274 239 I HN 0.452 nan 8.210 nan 0.000 0.469 240 E N 7.303 127.467 120.200 -0.058 0.000 2.055 240 E HA 0.412 4.762 4.350 0.001 0.000 0.274 240 E C -1.085 175.505 176.600 -0.016 0.000 0.949 240 E CA -0.672 55.706 56.400 -0.037 0.000 0.775 240 E CB 0.834 30.517 29.700 -0.028 0.000 1.097 240 E HN 0.539 nan 8.360 nan 0.000 0.404 241 L N 4.948 126.164 121.223 -0.012 0.000 2.295 241 L HA 0.310 4.650 4.340 0.001 0.000 0.288 241 L C 0.205 177.075 176.870 0.000 0.000 1.079 241 L CA -0.221 54.614 54.840 -0.007 0.000 0.830 241 L CB 0.648 42.701 42.059 -0.011 0.000 1.200 241 L HN 0.603 nan 8.230 nan 0.000 0.438 242 D N 0.510 120.912 120.400 0.004 0.000 2.871 242 D HA 0.222 4.863 4.640 0.001 0.000 0.223 242 D C 1.069 177.380 176.300 0.018 0.000 1.225 242 D CA -0.136 53.868 54.000 0.008 0.000 1.188 242 D CB 0.564 41.367 40.800 0.005 0.000 1.105 242 D HN 0.319 nan 8.370 nan 0.000 0.444 243 N N 0.394 119.106 118.700 0.019 0.000 2.220 243 N HA -0.066 4.674 4.740 0.001 0.000 0.193 243 N C 1.357 176.903 175.510 0.059 0.000 1.052 243 N CA 0.767 53.839 53.050 0.036 0.000 0.898 243 N CB -0.632 37.866 38.487 0.018 0.000 1.080 243 N HN 0.292 nan 8.380 nan 0.000 0.467 244 K N 0.728 121.139 120.400 0.018 0.000 2.585 244 K HA 0.055 4.376 4.320 0.001 0.000 0.194 244 K C 1.239 177.858 176.600 0.032 0.000 1.037 244 K CA 0.930 57.213 56.287 -0.006 0.000 0.964 244 K CB -0.284 32.174 32.500 -0.070 0.000 0.787 244 K HN 0.076 nan 8.250 nan 0.000 0.488 245 T N 1.638 116.214 114.554 0.036 0.000 2.739 245 T HA -0.016 4.335 4.350 0.001 0.000 0.246 245 T C 1.770 176.493 174.700 0.038 0.000 1.058 245 T CA 0.751 62.864 62.100 0.022 0.000 1.184 245 T CB -0.130 68.740 68.868 0.002 0.000 0.887 245 T HN 0.266 nan 8.240 nan 0.000 0.408 246 R N 0.338 120.860 120.500 0.037 0.000 2.117 246 R HA -0.081 4.259 4.340 0.001 0.000 0.243 246 R C 2.206 178.538 176.300 0.052 0.000 1.143 246 R CA 1.435 57.546 56.100 0.019 0.000 0.968 246 R CB -0.773 29.532 30.300 0.009 0.000 0.863 246 R HN 0.308 nan 8.270 nan 0.000 0.444 247 F N 2.103 122.031 119.950 -0.037 0.000 2.082 247 F HA -0.368 4.160 4.527 0.001 0.000 0.298 247 F C 2.067 177.844 175.800 -0.039 0.000 1.091 247 F CA 1.883 59.864 58.000 -0.031 0.000 1.230 247 F CB 0.008 38.991 39.000 -0.028 0.000 0.983 247 F HN -0.106 nan 8.300 nan 0.000 0.485 248 K N -0.124 120.426 120.400 0.250 0.000 2.026 248 K HA -0.155 4.165 4.320 0.001 0.000 0.208 248 K C 1.797 178.388 176.600 -0.015 0.000 1.048 248 K CA 1.859 58.219 56.287 0.121 0.000 0.929 248 K CB -0.376 32.160 32.500 0.060 0.000 0.713 248 K HN 0.217 nan 8.250 nan 0.000 0.439 249 I N 1.251 121.790 120.570 -0.052 0.000 2.335 249 I HA -0.289 3.882 4.170 0.001 0.000 0.251 249 I C 1.911 177.977 176.117 -0.085 0.000 1.129 249 I CA 1.152 62.393 61.300 -0.099 0.000 1.402 249 I CB -0.302 37.628 38.000 -0.116 0.000 1.069 249 I HN 0.156 nan 8.210 nan 0.000 0.424 250 I N 0.191 120.701 120.570 -0.100 0.000 2.162 250 I HA -0.249 3.922 4.170 0.001 0.000 0.238 250 I C 2.368 178.401 176.117 -0.140 0.000 1.076 250 I CA 1.461 62.684 61.300 -0.128 0.000 1.353 250 I CB -1.445 36.429 38.000 -0.210 0.000 1.063 250 I HN 0.266 nan 8.210 nan 0.000 0.408 251 K N 0.592 120.874 120.400 -0.197 0.000 2.362 251 K HA -0.142 4.179 4.320 0.001 0.000 0.200 251 K C 1.804 178.364 176.600 -0.065 0.000 1.046 251 K CA 0.918 57.114 56.287 -0.152 0.000 0.952 251 K CB 0.303 32.722 32.500 -0.135 0.000 0.753 251 K HN 0.269 nan 8.250 nan 0.000 0.466 252 E N 0.080 120.244 120.200 -0.059 0.000 2.216 252 E HA -0.026 4.325 4.350 0.001 0.000 0.192 252 E C 1.500 178.066 176.600 -0.056 0.000 0.973 252 E CA 0.438 56.808 56.400 -0.051 0.000 0.851 252 E CB 0.255 29.917 29.700 -0.062 0.000 0.804 252 E HN 0.087 nan 8.360 nan 0.000 0.477 253 K N 0.875 121.243 120.400 -0.052 0.000 2.504 253 K HA 0.052 4.372 4.320 0.001 0.000 0.195 253 K C 2.018 178.618 176.600 0.000 0.000 1.036 253 K CA 0.236 56.500 56.287 -0.037 0.000 0.984 253 K CB 0.099 32.593 32.500 -0.010 0.000 0.788 253 K HN 0.166 nan 8.250 nan 0.000 0.488 254 L N 0.187 121.417 121.223 0.011 0.000 2.202 254 L HA -0.052 4.288 4.340 0.001 0.000 0.205 254 L C 1.866 178.767 176.870 0.052 0.000 1.083 254 L CA 0.858 55.739 54.840 0.069 0.000 0.790 254 L CB -0.184 41.892 42.059 0.028 0.000 0.942 254 L HN 0.002 nan 8.230 nan 0.000 0.452 255 K N 0.256 120.651 120.400 -0.007 0.000 2.362 255 K HA -0.204 4.116 4.320 0.001 0.000 0.200 255 K C 1.774 178.326 176.600 -0.079 0.000 1.046 255 K CA 0.829 57.102 56.287 -0.022 0.000 0.952 255 K CB -0.125 32.359 32.500 -0.027 0.000 0.753 255 K HN 0.295 nan 8.250 nan 0.000 0.466 256 E N 0.334 120.435 120.200 -0.164 0.000 2.171 256 E HA -0.180 4.170 4.350 0.001 0.000 0.197 256 E C 0.382 176.624 176.600 -0.597 0.000 0.997 256 E CA 1.116 57.282 56.400 -0.389 0.000 0.810 256 E CB 0.138 29.535 29.700 -0.505 0.000 0.738 256 E HN 0.228 nan 8.360 nan 0.000 0.467 257 F N -0.027 119.921 119.950 -0.003 0.000 2.929 257 F HA 0.216 4.744 4.527 0.000 0.000 0.150 257 F C 0.468 176.264 175.800 -0.006 0.000 1.482 257 F CA -0.798 57.200 58.000 -0.003 0.000 0.962 257 F CB 0.216 39.216 39.000 -0.001 0.000 2.000 257 F HN -0.131 nan 8.300 nan 0.000 0.408 258 N N 0.857 119.702 118.700 0.241 0.000 2.726 258 N HA 0.277 5.018 4.740 0.001 0.000 0.253 258 N C -1.222 174.334 175.510 0.078 0.000 1.530 258 N CA 0.131 53.247 53.050 0.110 0.000 0.772 258 N CB 1.151 39.684 38.487 0.077 0.000 1.220 258 N HN 0.450 nan 8.380 nan 0.000 0.508 259 L N 0.950 122.218 121.223 0.075 0.000 3.510 259 L HA 0.203 4.544 4.340 0.001 0.000 0.324 259 L C 1.384 178.257 176.870 0.006 0.000 1.307 259 L CA 0.096 54.956 54.840 0.033 0.000 1.011 259 L CB 0.385 42.473 42.059 0.048 0.000 1.422 259 L HN 0.354 nan 8.230 nan 0.000 0.617 260 E N -0.801 119.403 120.200 0.008 0.000 2.455 260 E HA -0.172 4.178 4.350 0.001 0.000 0.202 260 E C 1.378 177.963 176.600 -0.025 0.000 1.045 260 E CA 1.157 57.552 56.400 -0.007 0.000 0.872 260 E CB 0.231 29.930 29.700 -0.001 0.000 0.792 260 E HN 0.561 nan 8.360 nan 0.000 0.542 261 L N 0.412 121.614 121.223 -0.034 0.000 2.885 261 L HA 0.169 4.510 4.340 0.001 0.000 0.251 261 L C 0.496 177.335 176.870 -0.052 0.000 1.071 261 L CA -0.275 54.545 54.840 -0.034 0.000 0.956 261 L CB 0.571 42.617 42.059 -0.022 0.000 1.483 261 L HN 0.044 nan 8.230 nan 0.000 0.525 262 R N 0.355 120.806 120.500 -0.081 0.000 2.234 262 R HA 0.185 4.526 4.340 0.001 0.000 0.324 262 R C 0.285 176.506 176.300 -0.133 0.000 1.054 262 R CA -0.366 55.669 56.100 -0.109 0.000 0.912 262 R CB 1.062 31.276 30.300 -0.144 0.000 1.030 262 R HN -0.062 nan 8.270 nan 0.000 0.455 263 K N 2.283 122.627 120.400 -0.093 0.000 2.113 263 K HA -0.267 4.054 4.320 0.001 0.000 0.208 263 K C 1.693 178.230 176.600 -0.104 0.000 1.047 263 K CA 2.476 58.720 56.287 -0.073 0.000 0.928 263 K CB -0.034 32.450 32.500 -0.028 0.000 0.716 263 K HN 0.852 nan 8.250 nan 0.000 0.446 264 E N 0.297 120.399 120.200 -0.165 0.000 2.077 264 E HA -0.181 4.170 4.350 0.001 0.000 0.193 264 E C 1.827 178.217 176.600 -0.351 0.000 0.989 264 E CA 1.480 57.750 56.400 -0.216 0.000 0.800 264 E CB -0.489 29.032 29.700 -0.299 0.000 0.746 264 E HN -0.005 nan 8.360 nan 0.000 0.452 265 V N 1.744 121.332 119.914 -0.542 0.000 2.237 265 V HA -0.254 3.866 4.120 0.001 0.000 0.245 265 V C 2.504 178.555 176.094 -0.072 0.000 1.046 265 V CA 1.896 63.898 62.300 -0.496 0.000 1.007 265 V CB -0.537 31.049 31.823 -0.396 0.000 0.638 265 V HN 0.379 nan 8.190 nan 0.000 0.445 266 I N 0.497 121.000 120.570 -0.111 0.000 2.163 266 I HA -0.293 3.878 4.170 0.001 0.000 0.243 266 I C 2.255 178.345 176.117 -0.045 0.000 1.085 266 I CA 2.454 63.688 61.300 -0.109 0.000 1.347 266 I CB -0.279 37.581 38.000 -0.233 0.000 1.044 266 I HN 0.398 nan 8.210 nan 0.000 0.408 267 D N -0.713 119.680 120.400 -0.012 0.000 2.263 267 D HA -0.284 4.357 4.640 0.001 0.000 0.208 267 D C 1.906 178.263 176.300 0.094 0.000 0.971 267 D CA 1.200 55.222 54.000 0.037 0.000 0.867 267 D CB -0.212 40.616 40.800 0.046 0.000 0.929 267 D HN 0.623 nan 8.370 nan 0.000 0.492 268 Y N 0.350 120.690 120.300 0.066 0.000 2.206 268 Y HA 0.073 4.623 4.550 0.001 0.000 0.292 268 Y C 1.836 177.785 175.900 0.082 0.000 1.123 268 Y CA 1.132 59.311 58.100 0.132 0.000 1.142 268 Y CB -0.115 38.544 38.460 0.331 0.000 1.006 268 Y HN -0.075 nan 8.280 nan 0.000 0.518 269 L N 0.178 121.526 121.223 0.207 0.000 2.549 269 L HA -0.154 4.187 4.340 0.001 0.000 0.229 269 L C 2.015 178.858 176.870 -0.045 0.000 1.158 269 L CA 0.534 55.422 54.840 0.079 0.000 0.842 269 L CB -0.357 41.772 42.059 0.117 0.000 0.952 269 L HN 0.387 nan 8.230 nan 0.000 0.452 270 L N -0.617 120.571 121.223 -0.058 0.000 2.102 270 L HA -0.060 4.281 4.340 0.001 0.000 0.202 270 L C 1.273 178.097 176.870 -0.077 0.000 1.076 270 L CA 0.996 55.804 54.840 -0.053 0.000 0.761 270 L CB 0.175 42.224 42.059 -0.017 0.000 0.921 270 L HN 0.175 nan 8.230 nan 0.000 0.444 271 E N -0.038 120.088 120.200 -0.123 0.000 2.411 271 E HA 0.080 4.431 4.350 0.001 0.000 0.228 271 E C 0.021 176.484 176.600 -0.228 0.000 1.169 271 E CA -0.129 56.191 56.400 -0.134 0.000 1.421 271 E CB 0.265 29.910 29.700 -0.092 0.000 1.333 271 E HN 0.295 nan 8.360 nan 0.000 0.434 272 N N -0.359 118.187 118.700 -0.257 0.000 1.885 272 N HA -0.012 4.729 4.740 0.001 0.000 0.229 272 N C -0.521 174.902 175.510 -0.144 0.000 1.411 272 N CA 0.365 53.241 53.050 -0.289 0.000 0.790 272 N CB 1.432 39.523 38.487 -0.660 0.000 1.064 272 N HN 0.150 nan 8.380 nan 0.000 0.492 273 T N -1.936 112.560 114.554 -0.097 0.000 2.848 273 T HA 0.498 4.849 4.350 0.001 0.000 0.285 273 T C 0.594 175.281 174.700 -0.022 0.000 0.995 273 T CA -0.549 61.529 62.100 -0.037 0.000 0.970 273 T CB 3.306 72.166 68.868 -0.013 0.000 0.976 273 T HN -0.115 nan 8.240 nan 0.000 0.441 274 K N 2.325 122.723 120.400 -0.004 0.000 2.214 274 K HA 0.147 4.467 4.320 0.001 0.000 0.210 274 K C 0.769 177.376 176.600 0.011 0.000 1.036 274 K CA 0.178 56.467 56.287 0.005 0.000 0.958 274 K CB 0.061 32.570 32.500 0.015 0.000 0.973 274 K HN 0.806 nan 8.250 nan 0.000 0.466 275 N N -0.668 118.044 118.700 0.020 0.000 2.408 275 N HA -0.001 4.740 4.740 0.001 0.000 0.260 275 N C 0.821 176.343 175.510 0.020 0.000 1.242 275 N CA -0.309 52.755 53.050 0.023 0.000 0.959 275 N CB 0.841 39.350 38.487 0.037 0.000 1.201 275 N HN -0.151 nan 8.380 nan 0.000 0.511 276 V N 0.359 120.284 119.914 0.018 0.000 2.515 276 V HA -0.127 3.993 4.120 0.001 0.000 0.250 276 V C 2.517 178.638 176.094 0.045 0.000 1.058 276 V CA 1.424 63.734 62.300 0.017 0.000 1.064 276 V CB -0.860 30.963 31.823 -0.000 0.000 0.675 276 V HN 0.619 nan 8.190 nan 0.000 0.461 277 R N 0.058 120.592 120.500 0.057 0.000 2.096 277 R HA -0.239 4.101 4.340 0.001 0.000 0.240 277 R C 2.341 178.680 176.300 0.065 0.000 1.139 277 R CA 2.199 58.340 56.100 0.069 0.000 0.952 277 R CB -0.324 30.017 30.300 0.068 0.000 0.854 277 R HN 0.628 nan 8.270 nan 0.000 0.436 278 E N 0.179 120.411 120.200 0.054 0.000 2.085 278 E HA -0.199 4.152 4.350 0.001 0.000 0.194 278 E C 1.999 178.635 176.600 0.060 0.000 0.994 278 E CA 1.228 57.660 56.400 0.053 0.000 0.801 278 E CB -0.152 29.572 29.700 0.040 0.000 0.743 278 E HN 0.369 nan 8.360 nan 0.000 0.453 279 I N 1.617 122.216 120.570 0.050 0.000 2.361 279 I HA -0.258 3.913 4.170 0.001 0.000 0.251 279 I C 2.400 178.562 176.117 0.074 0.000 1.133 279 I CA 1.305 62.635 61.300 0.051 0.000 1.413 279 I CB -0.282 37.730 38.000 0.021 0.000 1.073 279 I HN 0.187 nan 8.210 nan 0.000 0.424 280 E N 0.339 120.589 120.200 0.083 0.000 2.415 280 E HA 0.039 4.390 4.350 0.001 0.000 0.197 280 E C 2.187 178.852 176.600 0.108 0.000 1.007 280 E CA 0.760 57.229 56.400 0.114 0.000 0.890 280 E CB -0.281 29.492 29.700 0.123 0.000 0.891 280 E HN 0.386 nan 8.360 nan 0.000 0.496 281 G N 2.388 111.239 108.800 0.086 0.000 2.402 281 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 281 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 281 G C 1.683 176.621 174.900 0.063 0.000 1.162 281 G CA 0.563 45.706 45.100 0.071 0.000 0.777 281 G HN 0.024 nan 8.290 nan 0.000 0.539 282 K N 0.411 120.858 120.400 0.079 0.000 1.991 282 K HA 0.095 4.416 4.320 0.001 0.000 0.207 282 K C 2.469 179.104 176.600 0.059 0.000 1.045 282 K CA 0.582 56.919 56.287 0.084 0.000 0.937 282 K CB -0.611 31.982 32.500 0.154 0.000 0.720 282 K HN 0.342 nan 8.250 nan 0.000 0.438 283 I N 1.621 122.241 120.570 0.084 0.000 2.113 283 I HA -0.347 3.823 4.170 0.001 0.000 0.242 283 I C 2.648 178.730 176.117 -0.058 0.000 1.064 283 I CA 1.500 62.842 61.300 0.069 0.000 1.320 283 I CB -0.350 37.752 38.000 0.170 0.000 1.028 283 I HN 0.140 nan 8.210 nan 0.000 0.406 284 K N 0.906 121.285 120.400 -0.034 0.000 2.032 284 K HA -0.215 4.105 4.320 0.001 0.000 0.209 284 K C 1.993 178.501 176.600 -0.153 0.000 1.048 284 K CA 1.445 57.635 56.287 -0.161 0.000 0.927 284 K CB -0.464 32.039 32.500 0.005 0.000 0.712 284 K HN 0.098 nan 8.250 nan 0.000 0.441 285 L N 0.841 122.022 121.223 -0.069 0.000 2.042 285 L HA -0.085 4.255 4.340 0.001 0.000 0.210 285 L C 1.915 178.732 176.870 -0.088 0.000 1.076 285 L CA 1.651 56.452 54.840 -0.065 0.000 0.749 285 L CB -0.401 41.638 42.059 -0.034 0.000 0.893 285 L HN 0.300 nan 8.230 nan 0.000 0.432 286 I N -0.536 119.986 120.570 -0.080 0.000 2.252 286 I HA -0.214 3.956 4.170 0.001 0.000 0.245 286 I C 1.291 177.347 176.117 -0.102 0.000 1.102 286 I CA 0.878 62.140 61.300 -0.064 0.000 1.385 286 I CB -0.158 37.852 38.000 0.018 0.000 1.064 286 I HN 0.135 nan 8.210 nan 0.000 0.414 287 K N 1.072 121.348 120.400 -0.207 0.000 3.006 287 K HA 0.130 4.451 4.320 0.001 0.000 0.265 287 K C -0.168 176.295 176.600 -0.229 0.000 1.279 287 K CA 0.363 56.478 56.287 -0.286 0.000 1.229 287 K CB -0.022 32.094 32.500 -0.641 0.000 1.555 287 K HN 0.118 nan 8.250 nan 0.000 0.300 288 L N -0.487 120.653 121.223 -0.138 0.000 1.350 288 L HA 0.113 4.453 4.340 0.001 0.000 0.067 288 L C 0.965 177.791 176.870 -0.074 0.000 1.551 288 L CA 0.441 55.219 54.840 -0.102 0.000 1.091 288 L CB -0.121 41.877 42.059 -0.101 0.000 2.173 288 L HN 0.139 nan 8.230 nan 0.000 0.434 289 K N 0.784 121.139 120.400 -0.074 0.000 2.097 289 K HA 0.321 4.641 4.320 0.001 0.000 0.206 289 K C 0.447 177.009 176.600 -0.063 0.000 1.049 289 K CA 0.987 57.233 56.287 -0.069 0.000 0.933 289 K CB -0.360 32.091 32.500 -0.082 0.000 0.717 289 K HN 0.563 nan 8.250 nan 0.000 0.442 290 G N 0.440 109.205 108.800 -0.059 0.000 2.785 290 G HA2 -0.248 3.712 3.960 0.001 0.000 0.686 290 G HA3 -0.248 3.712 3.960 0.001 0.000 0.686 290 G C 0.022 174.911 174.900 -0.018 0.000 1.155 290 G CA -0.303 44.783 45.100 -0.023 0.000 0.760 290 G HN 0.153 nan 8.290 nan 0.000 0.624 291 F N 1.402 121.286 119.950 -0.111 0.000 2.120 291 F HA -0.111 4.417 4.527 0.001 0.000 0.300 291 F C 2.291 177.994 175.800 -0.162 0.000 1.095 291 F CA 2.794 60.706 58.000 -0.147 0.000 1.249 291 F CB 0.108 39.031 39.000 -0.129 0.000 0.995 291 F HN 0.609 nan 8.300 nan 0.000 0.480 292 E N 0.165 120.299 120.200 -0.110 0.000 2.268 292 E HA -0.011 4.339 4.350 0.001 0.000 0.195 292 E C 2.456 178.911 176.600 -0.242 0.000 0.995 292 E CA 0.887 57.176 56.400 -0.185 0.000 0.836 292 E CB -0.936 28.754 29.700 -0.017 0.000 0.763 292 E HN 0.524 nan 8.360 nan 0.000 0.491 293 G N 0.595 109.275 108.800 -0.201 0.000 2.440 293 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 293 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 293 G C 1.272 176.030 174.900 -0.236 0.000 1.154 293 G CA 0.492 45.488 45.100 -0.174 0.000 0.767 293 G HN 0.245 nan 8.290 nan 0.000 0.552 294 L N 0.071 121.076 121.223 -0.363 0.000 2.612 294 L HA 0.229 4.569 4.340 0.001 0.000 0.230 294 L C 2.192 178.742 176.870 -0.533 0.000 1.140 294 L CA 0.114 54.711 54.840 -0.405 0.000 0.896 294 L CB 0.187 41.987 42.059 -0.431 0.000 1.065 294 L HN 0.259 nan 8.230 nan 0.000 0.447 295 E N -0.444 119.434 120.200 -0.537 0.000 2.415 295 E HA -0.017 4.334 4.350 0.001 0.000 0.197 295 E C 1.936 178.417 176.600 -0.198 0.000 1.007 295 E CA -0.075 56.072 56.400 -0.422 0.000 0.890 295 E CB 0.547 29.981 29.700 -0.443 0.000 0.891 295 E HN 0.326 nan 8.360 nan 0.000 0.496 296 R N 0.869 121.266 120.500 -0.172 0.000 2.062 296 R HA -0.038 4.302 4.340 0.001 0.000 0.218 296 R C 2.192 178.443 176.300 -0.082 0.000 1.161 296 R CA 0.961 57.000 56.100 -0.101 0.000 0.994 296 R CB 0.116 30.363 30.300 -0.087 0.000 0.888 296 R HN -0.172 nan 8.270 nan 0.000 0.442 297 K N 1.147 121.490 120.400 -0.094 0.000 2.002 297 K HA -0.123 4.197 4.320 0.001 0.000 0.209 297 K C 1.491 178.063 176.600 -0.047 0.000 1.048 297 K CA 1.760 58.007 56.287 -0.067 0.000 0.930 297 K CB -0.050 32.407 32.500 -0.071 0.000 0.714 297 K HN 0.079 nan 8.250 nan 0.000 0.438 298 E N -0.153 120.014 120.200 -0.055 0.000 2.511 298 E HA -0.064 4.286 4.350 0.001 0.000 0.196 298 E C 1.076 177.694 176.600 0.031 0.000 1.066 298 E CA 0.400 56.804 56.400 0.008 0.000 0.871 298 E CB 0.329 30.068 29.700 0.064 0.000 0.863 298 E HN 0.130 nan 8.360 nan 0.000 0.520 299 R N -0.063 120.432 120.500 -0.008 0.000 2.509 299 R HA 0.135 4.476 4.340 0.001 0.000 0.297 299 R C 1.547 177.844 176.300 -0.005 0.000 0.951 299 R CA 0.204 56.308 56.100 0.007 0.000 1.103 299 R CB 0.380 30.677 30.300 -0.006 0.000 1.283 299 R HN -0.198 nan 8.270 nan 0.000 0.534 300 K N -0.103 120.288 120.400 -0.016 0.000 2.225 300 K HA 0.143 4.464 4.320 0.001 0.000 0.204 300 K C 1.018 177.610 176.600 -0.014 0.000 1.047 300 K CA 0.714 56.991 56.287 -0.018 0.000 0.970 300 K CB 0.342 32.826 32.500 -0.027 0.000 0.939 300 K HN 0.130 nan 8.250 nan 0.000 0.472 301 E N 0.780 120.972 120.200 -0.013 0.000 2.481 301 E HA -0.021 4.330 4.350 0.001 0.000 0.195 301 E C 1.097 177.695 176.600 -0.004 0.000 1.047 301 E CA 0.190 56.583 56.400 -0.012 0.000 0.867 301 E CB 0.321 30.013 29.700 -0.013 0.000 0.858 301 E HN 0.094 nan 8.360 nan 0.000 0.513 302 R N -0.068 120.433 120.500 0.003 0.000 2.334 302 R HA 0.042 4.382 4.340 0.001 0.000 0.216 302 R C 0.379 176.685 176.300 0.010 0.000 0.905 302 R CA 0.209 56.314 56.100 0.009 0.000 1.064 302 R CB 0.385 30.696 30.300 0.018 0.000 1.046 302 R HN 0.023 nan 8.270 nan 0.000 0.508 303 D N 0.134 120.537 120.400 0.004 0.000 2.389 303 D HA 0.004 4.645 4.640 0.001 0.000 0.206 303 D C 1.377 177.677 176.300 0.000 0.000 1.055 303 D CA 0.540 54.543 54.000 0.005 0.000 0.856 303 D CB 0.385 41.186 40.800 0.002 0.000 0.957 303 D HN -0.020 nan 8.370 nan 0.000 0.509 304 K N 0.297 120.693 120.400 -0.006 0.000 2.217 304 K HA 0.067 4.387 4.320 0.001 0.000 0.202 304 K C 1.270 177.870 176.600 0.001 0.000 1.051 304 K CA 0.616 56.897 56.287 -0.011 0.000 0.952 304 K CB 0.171 32.658 32.500 -0.021 0.000 0.736 304 K HN 0.132 nan 8.250 nan 0.000 0.453 305 L N 0.529 121.756 121.223 0.007 0.000 2.612 305 L HA 0.115 4.455 4.340 0.001 0.000 0.230 305 L C 1.279 178.164 176.870 0.025 0.000 1.140 305 L CA -0.328 54.523 54.840 0.018 0.000 0.896 305 L CB -0.010 42.059 42.059 0.017 0.000 1.065 305 L HN 0.147 nan 8.230 nan 0.000 0.447 306 M N 0.291 119.904 119.600 0.022 0.000 2.766 306 M HA -0.062 4.419 4.480 0.001 0.000 0.208 306 M C 1.574 177.897 176.300 0.039 0.000 1.152 306 M CA 0.793 56.110 55.300 0.028 0.000 1.013 306 M CB -0.681 31.932 32.600 0.022 0.000 1.813 306 M HN 0.169 nan 8.290 nan 0.000 0.478 307 Q N -0.706 119.120 119.800 0.043 0.000 2.482 307 Q HA -0.052 4.288 4.340 0.001 0.000 0.209 307 Q C 1.334 177.386 176.000 0.086 0.000 0.961 307 Q CA 0.451 56.292 55.803 0.064 0.000 0.945 307 Q CB 0.110 28.882 28.738 0.056 0.000 1.012 307 Q HN 0.603 nan 8.270 nan 0.000 0.515 308 I N -1.091 119.520 120.570 0.069 0.000 2.429 308 I HA -0.146 4.024 4.170 0.001 0.000 0.247 308 I C 1.860 178.017 176.117 0.066 0.000 1.099 308 I CA 0.609 61.949 61.300 0.068 0.000 1.422 308 I CB 0.036 38.067 38.000 0.051 0.000 1.112 308 I HN 0.018 nan 8.210 nan 0.000 0.430 309 V N 0.649 120.598 119.914 0.058 0.000 3.141 309 V HA -0.149 3.972 4.120 0.001 0.000 0.265 309 V C 2.271 178.414 176.094 0.081 0.000 1.126 309 V CA 1.429 63.763 62.300 0.056 0.000 1.141 309 V CB -0.513 31.336 31.823 0.043 0.000 0.743 309 V HN 0.398 nan 8.190 nan 0.000 0.492 310 E N -0.954 119.308 120.200 0.104 0.000 2.014 310 E HA -0.079 4.271 4.350 0.001 0.000 0.190 310 E C 1.526 178.296 176.600 0.283 0.000 0.980 310 E CA 1.622 58.112 56.400 0.151 0.000 0.807 310 E CB 0.094 29.865 29.700 0.118 0.000 0.770 310 E HN 0.618 nan 8.360 nan 0.000 0.451 311 F N -1.138 118.836 119.950 0.040 0.000 2.764 311 F HA 0.039 4.566 4.527 0.001 0.000 0.342 311 F C 1.712 177.564 175.800 0.087 0.000 0.873 311 F CA 0.105 58.139 58.000 0.057 0.000 1.086 311 F CB 0.199 39.218 39.000 0.032 0.000 0.937 311 F HN -0.233 nan 8.300 nan 0.000 0.623 312 V N 0.705 120.694 119.914 0.125 0.000 2.469 312 V HA -0.232 3.889 4.120 0.001 0.000 0.251 312 V C 2.490 178.603 176.094 0.032 0.000 1.064 312 V CA 1.869 64.213 62.300 0.073 0.000 1.066 312 V CB -1.640 30.241 31.823 0.097 0.000 0.667 312 V HN 0.345 nan 8.190 nan 0.000 0.461 313 A N -0.032 122.799 122.820 0.018 0.000 2.119 313 A HA -0.047 4.273 4.320 0.001 0.000 0.216 313 A C 1.881 179.444 177.584 -0.035 0.000 1.152 313 A CA 1.277 53.321 52.037 0.011 0.000 0.708 313 A CB -0.408 18.605 19.000 0.021 0.000 0.805 313 A HN 0.554 nan 8.150 nan 0.000 0.460 314 N N -2.400 116.220 118.700 -0.132 0.000 2.254 314 N HA 0.123 4.864 4.740 0.001 0.000 0.190 314 N C 0.927 176.293 175.510 -0.239 0.000 1.107 314 N CA 0.244 53.175 53.050 -0.197 0.000 0.869 314 N CB -0.104 38.248 38.487 -0.225 0.000 0.983 314 N HN 0.575 nan 8.380 nan 0.000 0.487 315 Y N -0.211 119.877 120.300 -0.353 0.000 2.190 315 Y HA 0.106 4.656 4.550 0.001 0.000 0.290 315 Y C 0.190 175.997 175.900 -0.155 0.000 1.115 315 Y CA 1.138 59.092 58.100 -0.242 0.000 1.107 315 Y CB -0.016 38.360 38.460 -0.141 0.000 1.033 315 Y HN -0.083 nan 8.280 nan 0.000 0.502 316 Y N 1.086 121.388 120.300 0.004 0.000 2.783 316 Y HA 0.469 5.020 4.550 0.001 0.000 0.382 316 Y C 0.648 176.527 175.900 -0.035 0.000 1.076 316 Y CA -0.589 57.488 58.100 -0.038 0.000 1.530 316 Y CB -0.353 38.133 38.460 0.043 0.000 1.546 316 Y HN 0.257 nan 8.280 nan 0.000 0.537 317 A N 0.783 123.606 122.820 0.004 0.000 1.708 317 A HA -0.143 4.178 4.320 0.001 0.000 0.237 317 A C -0.114 177.494 177.584 0.039 0.000 1.162 317 A CA 0.576 52.612 52.037 -0.000 0.000 0.778 317 A CB -1.605 17.374 19.000 -0.035 0.000 1.127 317 A HN 0.257 nan 8.150 nan 0.000 0.305 318 V N 2.747 122.693 119.914 0.053 0.000 2.472 318 V HA 0.286 4.407 4.120 0.001 0.000 0.290 318 V C 0.727 176.839 176.094 0.030 0.000 1.037 318 V CA -0.657 61.673 62.300 0.049 0.000 0.908 318 V CB 1.689 33.550 31.823 0.063 0.000 0.985 318 V HN 0.728 nan 8.190 nan 0.000 0.454 319 K N 2.356 122.769 120.400 0.023 0.000 2.295 319 K HA 0.291 4.611 4.320 0.001 0.000 0.270 319 K C 0.803 177.411 176.600 0.014 0.000 1.011 319 K CA -0.328 55.967 56.287 0.015 0.000 0.953 319 K CB 1.432 33.938 32.500 0.009 0.000 0.956 319 K HN 0.465 nan 8.250 nan 0.000 0.477 320 V N 2.837 122.759 119.914 0.012 0.000 2.223 320 V HA -0.228 3.893 4.120 0.001 0.000 0.244 320 V C 2.095 178.189 176.094 0.000 0.000 1.045 320 V CA 1.898 64.206 62.300 0.012 0.000 1.000 320 V CB -0.572 31.260 31.823 0.014 0.000 0.635 320 V HN 0.931 nan 8.190 nan 0.000 0.445 321 E N -0.221 119.975 120.200 -0.007 0.000 2.209 321 E HA -0.305 4.046 4.350 0.001 0.000 0.196 321 E C 1.822 178.402 176.600 -0.033 0.000 0.993 321 E CA 1.143 57.530 56.400 -0.022 0.000 0.819 321 E CB -0.158 29.530 29.700 -0.020 0.000 0.745 321 E HN 0.543 nan 8.360 nan 0.000 0.477 322 D N 0.228 120.617 120.400 -0.019 0.000 2.309 322 D HA -0.122 4.518 4.640 0.001 0.000 0.212 322 D C 1.561 177.847 176.300 -0.024 0.000 0.968 322 D CA 0.477 54.465 54.000 -0.019 0.000 0.882 322 D CB 0.082 40.881 40.800 -0.002 0.000 0.918 322 D HN 0.279 nan 8.370 nan 0.000 0.503 323 I N 0.505 121.063 120.570 -0.019 0.000 3.059 323 I HA -0.094 4.077 4.170 0.001 0.000 0.270 323 I C 1.021 177.101 176.117 -0.063 0.000 1.238 323 I CA 0.338 61.633 61.300 -0.008 0.000 1.478 323 I CB -0.390 37.623 38.000 0.021 0.000 1.097 323 I HN -0.005 nan 8.210 nan 0.000 0.455 324 L N 1.004 122.158 121.223 -0.116 0.000 2.650 324 L HA 0.120 4.461 4.340 0.001 0.000 0.239 324 L C 0.806 177.479 176.870 -0.329 0.000 1.412 324 L CA -0.013 54.678 54.840 -0.249 0.000 1.219 324 L CB -0.872 41.077 42.059 -0.184 0.000 1.534 324 L HN -0.020 nan 8.230 nan 0.000 0.430 325 S N 0.948 116.462 115.700 -0.310 0.000 2.414 325 S HA 0.023 4.494 4.470 0.001 0.000 0.290 325 S C 0.247 174.756 174.600 -0.153 0.000 1.160 325 S CA -0.558 57.549 58.200 -0.155 0.000 1.069 325 S CB 0.064 63.252 63.200 -0.020 0.000 1.012 325 S HN 0.368 nan 8.310 nan 0.000 0.510 326 D N 5.580 125.911 120.400 -0.114 0.000 2.470 326 D HA 0.205 4.845 4.640 0.001 0.000 0.226 326 D C 0.123 176.421 176.300 -0.004 0.000 1.196 326 D CA 0.323 54.292 54.000 -0.052 0.000 0.979 326 D CB -0.442 40.326 40.800 -0.053 0.000 1.059 326 D HN 0.658 nan 8.370 nan 0.000 0.515 330 K N 0.431 120.845 120.400 0.024 0.000 2.505 330 K HA 0.179 4.500 4.320 0.001 0.000 0.192 330 K C 1.372 177.981 176.600 0.016 0.000 1.025 330 K CA 0.770 57.069 56.287 0.020 0.000 1.086 330 K CB 0.303 32.810 32.500 0.012 0.000 0.840 330 K HN 0.359 nan 8.250 nan 0.000 0.514 331 R N 0.567 121.082 120.500 0.024 0.000 2.060 331 R HA 0.046 4.387 4.340 0.001 0.000 0.225 331 R C 0.954 177.275 176.300 0.035 0.000 1.155 331 R CA 2.167 58.284 56.100 0.029 0.000 0.930 331 R CB -0.886 29.444 30.300 0.050 0.000 0.829 331 R HN 0.219 nan 8.270 nan 0.000 0.433 332 T N -0.216 114.362 114.554 0.041 0.000 3.380 332 T HA 0.065 4.416 4.350 0.001 0.000 0.250 332 T C 1.094 175.830 174.700 0.059 0.000 1.082 332 T CA 0.741 62.868 62.100 0.047 0.000 0.968 332 T CB -0.059 68.831 68.868 0.036 0.000 1.027 332 T HN 0.243 nan 8.240 nan 0.000 0.575 333 S N 0.523 116.257 115.700 0.056 0.000 2.731 333 S HA 0.093 4.563 4.470 0.001 0.000 0.244 333 S C 1.792 176.429 174.600 0.061 0.000 1.084 333 S CA -0.054 58.188 58.200 0.069 0.000 0.877 333 S CB 0.114 63.349 63.200 0.058 0.000 0.798 333 S HN 0.250 nan 8.310 nan 0.000 0.496 334 E N 1.870 122.093 120.200 0.038 0.000 2.150 334 E HA 0.183 4.534 4.350 0.001 0.000 0.193 334 E C 1.707 178.329 176.600 0.036 0.000 0.985 334 E CA 1.357 57.777 56.400 0.034 0.000 0.814 334 E CB -0.324 29.371 29.700 -0.009 0.000 0.752 334 E HN 0.528 nan 8.360 nan 0.000 0.466 335 A N 0.109 122.949 122.820 0.033 0.000 2.072 335 A HA 0.021 4.342 4.320 0.001 0.000 0.216 335 A C 2.118 179.748 177.584 0.077 0.000 1.156 335 A CA 0.938 53.006 52.037 0.052 0.000 0.701 335 A CB -0.330 18.706 19.000 0.060 0.000 0.816 335 A HN 0.176 nan 8.150 nan 0.000 0.458 336 R N 0.397 120.949 120.500 0.087 0.000 2.062 336 R HA -0.101 4.239 4.340 0.001 0.000 0.231 336 R C 1.883 178.256 176.300 0.122 0.000 1.136 336 R CA 1.816 57.987 56.100 0.119 0.000 0.948 336 R CB -0.276 30.113 30.300 0.149 0.000 0.845 336 R HN 0.410 nan 8.270 nan 0.000 0.430 337 K N 0.138 120.601 120.400 0.106 0.000 2.152 337 K HA -0.123 4.198 4.320 0.001 0.000 0.206 337 K C 2.026 178.700 176.600 0.123 0.000 1.048 337 K CA 1.083 57.433 56.287 0.106 0.000 0.933 337 K CB -0.036 32.519 32.500 0.092 0.000 0.721 337 K HN 0.236 nan 8.250 nan 0.000 0.447 338 I N 1.079 121.712 120.570 0.105 0.000 2.141 338 I HA -0.185 3.985 4.170 0.001 0.000 0.236 338 I C 2.544 178.747 176.117 0.144 0.000 1.071 338 I CA 1.237 62.597 61.300 0.101 0.000 1.345 338 I CB -1.543 36.487 38.000 0.050 0.000 1.066 338 I HN 0.074 nan 8.210 nan 0.000 0.406 339 A N 0.755 123.648 122.820 0.121 0.000 1.958 339 A HA -0.273 4.048 4.320 0.001 0.000 0.221 339 A C 2.362 180.019 177.584 0.123 0.000 1.178 339 A CA 2.271 54.380 52.037 0.119 0.000 0.642 339 A CB -0.721 18.340 19.000 0.102 0.000 0.816 339 A HN 0.460 nan 8.150 nan 0.000 0.453 340 M N -2.870 116.807 119.600 0.128 0.000 2.175 340 M HA -0.078 4.403 4.480 0.001 0.000 0.264 340 M C 2.181 178.547 176.300 0.111 0.000 1.063 340 M CA 1.611 56.974 55.300 0.105 0.000 1.119 340 M CB -0.435 32.222 32.600 0.096 0.000 1.377 340 M HN 0.566 nan 8.290 nan 0.000 0.415 341 Y N 1.591 121.914 120.300 0.037 0.000 2.207 341 Y HA -0.241 4.310 4.550 0.001 0.000 0.287 341 Y C 1.801 177.718 175.900 0.028 0.000 1.156 341 Y CA 1.673 59.792 58.100 0.032 0.000 1.182 341 Y CB -0.115 38.368 38.460 0.039 0.000 0.979 341 Y HN 0.112 nan 8.280 nan 0.000 0.521 342 L N -1.872 119.459 121.223 0.181 0.000 2.023 342 L HA -0.200 4.141 4.340 0.001 0.000 0.205 342 L C 2.554 179.435 176.870 0.018 0.000 1.073 342 L CA 1.032 55.941 54.840 0.113 0.000 0.745 342 L CB -1.246 40.893 42.059 0.134 0.000 0.900 342 L HN 0.187 nan 8.230 nan 0.000 0.435 343 C N 0.034 119.349 119.300 0.025 0.000 2.403 343 C HA -0.166 4.294 4.460 0.001 0.000 0.279 343 C C 3.005 177.975 174.990 -0.033 0.000 1.269 343 C CA 0.852 59.871 59.018 0.003 0.000 1.774 343 C CB -1.028 26.722 27.740 0.017 0.000 1.993 343 C HN 0.464 nan 8.230 nan 0.000 0.496 344 R N 1.238 121.695 120.500 -0.072 0.000 2.073 344 R HA -0.009 4.331 4.340 0.001 0.000 0.229 344 R C 2.177 178.392 176.300 -0.141 0.000 1.120 344 R CA 1.501 57.532 56.100 -0.115 0.000 0.967 344 R CB -0.211 29.992 30.300 -0.163 0.000 0.862 344 R HN 0.353 nan 8.270 nan 0.000 0.436 345 K N -0.772 119.515 120.400 -0.189 0.000 2.141 345 K HA 0.125 4.445 4.320 0.001 0.000 0.202 345 K C 1.976 178.548 176.600 -0.046 0.000 1.045 345 K CA 1.069 57.260 56.287 -0.160 0.000 0.971 345 K CB -0.178 32.167 32.500 -0.258 0.000 0.795 345 K HN 0.054 nan 8.250 nan 0.000 0.459 346 V N 0.909 120.816 119.914 -0.012 0.000 2.300 346 V HA -0.173 3.947 4.120 0.001 0.000 0.241 346 V C 2.273 178.366 176.094 -0.001 0.000 1.034 346 V CA 1.337 63.658 62.300 0.035 0.000 1.021 346 V CB -0.415 31.438 31.823 0.051 0.000 0.662 346 V HN 0.218 nan 8.190 nan 0.000 0.458 347 C N 0.292 119.582 119.300 -0.017 0.000 2.539 347 C HA 0.161 4.622 4.460 0.001 0.000 0.271 347 C C 1.699 176.672 174.990 -0.027 0.000 1.412 347 C CA 0.003 59.005 59.018 -0.027 0.000 1.729 347 C CB -1.591 26.138 27.740 -0.020 0.000 1.739 347 C HN 0.696 nan 8.230 nan 0.000 0.570 348 S N 0.576 116.258 115.700 -0.030 0.000 3.521 348 S HA -0.179 4.292 4.470 0.001 0.000 0.362 348 S C 0.522 175.105 174.600 -0.028 0.000 1.044 348 S CA 0.441 58.622 58.200 -0.032 0.000 1.091 348 S CB -1.425 61.761 63.200 -0.023 0.000 0.908 348 S HN 0.939 nan 8.310 nan 0.000 0.473 349 A N 1.430 124.233 122.820 -0.028 0.000 2.296 349 A HA 0.698 5.018 4.320 0.001 0.000 0.264 349 A C 0.777 178.350 177.584 -0.019 0.000 1.097 349 A CA 0.203 52.228 52.037 -0.019 0.000 0.811 349 A CB 0.388 19.380 19.000 -0.014 0.000 1.072 349 A HN 1.147 nan 8.150 nan 0.000 0.495 350 S N -0.139 115.555 115.700 -0.010 0.000 2.616 350 S HA 0.407 4.878 4.470 0.001 0.000 0.277 350 S C 0.916 175.514 174.600 -0.003 0.000 1.234 350 S CA -0.582 57.617 58.200 -0.003 0.000 1.028 350 S CB 0.534 63.738 63.200 0.007 0.000 0.988 350 S HN 0.551 nan 8.310 nan 0.000 0.522 351 L N 1.075 122.302 121.223 0.007 0.000 2.129 351 L HA -0.143 4.198 4.340 0.001 0.000 0.212 351 L C 1.746 178.605 176.870 -0.018 0.000 1.087 351 L CA 0.948 55.793 54.840 0.009 0.000 0.757 351 L CB -0.740 41.346 42.059 0.044 0.000 0.896 351 L HN 0.662 nan 8.230 nan 0.000 0.434 352 I N -0.523 120.039 120.570 -0.014 0.000 2.400 352 I HA -0.129 4.042 4.170 0.001 0.000 0.248 352 I C 2.397 178.481 176.117 -0.056 0.000 1.109 352 I CA 0.974 62.226 61.300 -0.080 0.000 1.425 352 I CB -1.207 36.783 38.000 -0.016 0.000 1.094 352 I HN 0.237 nan 8.210 nan 0.000 0.425 353 E N 1.060 121.248 120.200 -0.020 0.000 2.058 353 E HA -0.200 4.151 4.350 0.001 0.000 0.194 353 E C 2.358 178.953 176.600 -0.007 0.000 0.997 353 E CA 1.373 57.766 56.400 -0.011 0.000 0.801 353 E CB -0.155 29.543 29.700 -0.004 0.000 0.746 353 E HN 0.426 nan 8.360 nan 0.000 0.450 354 I N 0.711 121.277 120.570 -0.007 0.000 2.315 354 I HA -0.192 3.978 4.170 0.001 0.000 0.248 354 I C 2.262 178.388 176.117 0.015 0.000 1.117 354 I CA 0.751 62.055 61.300 0.007 0.000 1.404 354 I CB -0.123 37.880 38.000 0.004 0.000 1.071 354 I HN 0.056 nan 8.210 nan 0.000 0.419 355 A N 0.403 123.210 122.820 -0.022 0.000 2.235 355 A HA -0.022 4.298 4.320 0.001 0.000 0.208 355 A C 2.025 179.614 177.584 0.008 0.000 1.172 355 A CA 0.607 52.627 52.037 -0.028 0.000 0.786 355 A CB -0.439 18.473 19.000 -0.147 0.000 0.804 355 A HN 0.323 nan 8.150 nan 0.000 0.479 356 R N -0.753 119.748 120.500 0.002 0.000 2.317 356 R HA 0.235 4.576 4.340 0.001 0.000 0.208 356 R C 1.889 178.208 176.300 0.031 0.000 0.914 356 R CA 0.609 56.716 56.100 0.012 0.000 1.060 356 R CB -0.040 30.253 30.300 -0.011 0.000 1.015 356 R HN 0.471 nan 8.270 nan 0.000 0.498 357 A N 1.117 123.973 122.820 0.060 0.000 1.872 357 A HA -0.100 4.221 4.320 0.001 0.000 0.214 357 A C 1.025 178.663 177.584 0.090 0.000 1.187 357 A CA 0.607 52.685 52.037 0.069 0.000 0.614 357 A CB -0.321 18.732 19.000 0.088 0.000 0.826 357 A HN 0.266 nan 8.150 nan 0.000 0.442 358 F N 2.584 122.528 119.950 -0.009 0.000 2.651 358 F HA 0.175 4.702 4.527 0.001 0.000 0.367 358 F C 0.827 176.619 175.800 -0.013 0.000 1.225 358 F CA -0.289 57.707 58.000 -0.005 0.000 1.310 358 F CB -0.617 38.383 39.000 -0.001 0.000 1.724 358 F HN 0.126 nan 8.300 nan 0.000 0.662 363 H N 0.272 119.340 119.070 -0.005 0.000 2.399 363 H HA -0.032 4.524 4.556 0.001 0.000 0.300 363 H C 1.761 177.077 175.328 -0.020 0.000 1.048 363 H CA 1.556 57.600 56.048 -0.007 0.000 1.370 363 H CB 0.446 30.212 29.762 0.006 0.000 1.428 363 H HN 0.456 nan 8.280 nan 0.000 0.534 364 T N 0.117 114.757 114.554 0.144 0.000 2.699 364 T HA -0.207 4.143 4.350 0.001 0.000 0.268 364 T C 2.057 176.782 174.700 0.042 0.000 1.036 364 T CA 1.952 64.104 62.100 0.086 0.000 1.147 364 T CB -1.047 67.864 68.868 0.071 0.000 0.862 364 T HN 0.252 nan 8.240 nan 0.000 0.446 365 T N 2.166 116.694 114.554 -0.043 0.000 2.597 365 T HA -0.155 4.196 4.350 0.001 0.000 0.267 365 T C 2.122 176.777 174.700 -0.076 0.000 1.053 365 T CA 1.716 63.735 62.100 -0.134 0.000 1.165 365 T CB -0.996 67.642 68.868 -0.384 0.000 0.863 365 T HN 0.294 nan 8.240 nan 0.000 0.427 366 V N 0.850 120.723 119.914 -0.068 0.000 2.469 366 V HA -0.165 3.955 4.120 0.001 0.000 0.251 366 V C 2.349 178.439 176.094 -0.006 0.000 1.064 366 V CA 1.328 63.611 62.300 -0.028 0.000 1.066 366 V CB -0.734 31.077 31.823 -0.020 0.000 0.667 366 V HN 0.348 nan 8.190 nan 0.000 0.461 367 I N -0.098 120.466 120.570 -0.010 0.000 2.072 367 I HA -0.243 3.928 4.170 0.001 0.000 0.235 367 I C 2.282 178.317 176.117 -0.137 0.000 1.058 367 I CA 1.993 63.240 61.300 -0.089 0.000 1.320 367 I CB -0.668 37.253 38.000 -0.132 0.000 1.047 367 I HN 0.327 nan 8.210 nan 0.000 0.397 368 H N -0.350 118.726 119.070 0.011 0.000 2.556 368 H HA 0.242 4.799 4.556 0.001 0.000 0.268 368 H C 1.902 177.243 175.328 0.022 0.000 0.996 368 H CA 0.690 56.747 56.048 0.016 0.000 1.157 368 H CB -0.117 29.647 29.762 0.004 0.000 1.355 368 H HN 0.323 nan 8.280 nan 0.000 0.597 369 A N 0.384 123.265 122.820 0.102 0.000 2.072 369 A HA 0.006 4.327 4.320 0.001 0.000 0.216 369 A C 1.991 179.640 177.584 0.109 0.000 1.156 369 A CA 0.555 52.642 52.037 0.083 0.000 0.701 369 A CB -0.014 19.015 19.000 0.048 0.000 0.816 369 A HN 0.374 nan 8.150 nan 0.000 0.458 370 I N -0.950 119.676 120.570 0.093 0.000 3.427 370 I HA 0.052 4.223 4.170 0.001 0.000 0.288 370 I C 2.036 178.254 176.117 0.168 0.000 1.249 370 I CA 0.687 62.076 61.300 0.148 0.000 1.421 370 I CB -0.378 37.650 38.000 0.046 0.000 1.086 370 I HN 0.319 nan 8.210 nan 0.000 0.448 371 R N 0.141 120.690 120.500 0.081 0.000 2.090 371 R HA -0.030 4.311 4.340 0.001 0.000 0.219 371 R C 2.379 178.738 176.300 0.098 0.000 1.100 371 R CA 1.344 57.488 56.100 0.073 0.000 0.991 371 R CB -0.241 30.056 30.300 -0.006 0.000 0.893 371 R HN 0.361 nan 8.270 nan 0.000 0.443 372 S N 0.740 116.497 115.700 0.095 0.000 2.420 372 S HA -0.125 4.345 4.470 0.001 0.000 0.237 372 S C 2.093 176.715 174.600 0.037 0.000 1.023 372 S CA 1.290 59.526 58.200 0.061 0.000 0.991 372 S CB -0.612 62.620 63.200 0.054 0.000 0.792 372 S HN 0.028 nan 8.310 nan 0.000 0.488 373 V N 3.304 123.261 119.914 0.071 0.000 2.343 373 V HA -0.200 3.921 4.120 0.001 0.000 0.247 373 V C 2.749 178.853 176.094 0.017 0.000 1.051 373 V CA 2.216 64.535 62.300 0.031 0.000 1.036 373 V CB -0.870 30.892 31.823 -0.102 0.000 0.654 373 V HN 0.879 nan 8.190 nan 0.000 0.451 374 E N -0.398 119.842 120.200 0.067 0.000 2.474 374 E HA -0.070 4.281 4.350 0.001 0.000 0.195 374 E C 1.875 178.505 176.600 0.050 0.000 1.039 374 E CA 0.405 56.849 56.400 0.073 0.000 0.881 374 E CB -0.116 29.668 29.700 0.139 0.000 0.970 374 E HN 0.656 nan 8.360 nan 0.000 0.486 375 E N 1.347 121.570 120.200 0.039 0.000 2.204 375 E HA -0.125 4.226 4.350 0.001 0.000 0.194 375 E C 0.492 177.080 176.600 -0.020 0.000 0.989 375 E CA 0.785 57.196 56.400 0.018 0.000 0.824 375 E CB 0.248 29.963 29.700 0.026 0.000 0.756 375 E HN 0.357 nan 8.360 nan 0.000 0.477 376 E N -0.053 120.117 120.200 -0.050 0.000 2.723 376 E HA 0.071 4.421 4.350 0.001 0.000 0.219 376 E C 0.609 177.176 176.600 -0.056 0.000 1.060 376 E CA -0.215 56.111 56.400 -0.124 0.000 1.291 376 E CB 0.791 30.308 29.700 -0.304 0.000 1.265 376 E HN 0.031 nan 8.360 nan 0.000 0.438 377 K N 1.791 122.200 120.400 0.015 0.000 2.044 377 K HA -0.021 4.300 4.320 0.001 0.000 0.204 377 K C 0.991 177.627 176.600 0.060 0.000 1.045 377 K CA 0.469 56.794 56.287 0.064 0.000 0.951 377 K CB 0.239 32.770 32.500 0.052 0.000 0.738 377 K HN 0.060 nan 8.250 nan 0.000 0.443 382 K N 2.401 122.886 120.400 0.142 0.000 3.419 382 K HA -0.231 4.089 4.320 0.001 0.000 0.272 382 K C -1.119 175.657 176.600 0.292 0.000 0.973 382 K CA 1.018 57.405 56.287 0.167 0.000 0.749 382 K CB -0.549 32.025 32.500 0.123 0.000 1.403 382 K HN 0.622 nan 8.250 nan 0.000 0.456 383 F N -1.187 118.787 119.950 0.040 0.000 2.960 383 F HA 0.204 4.731 4.527 0.001 0.000 0.403 383 F C 1.300 177.111 175.800 0.018 0.000 0.955 383 F CA -0.211 57.801 58.000 0.020 0.000 1.010 383 F CB 0.218 39.212 39.000 -0.010 0.000 1.255 383 F HN 0.027 nan 8.300 nan 0.000 0.559 384 K N -0.066 120.427 120.400 0.156 0.000 1.984 384 K HA -0.093 4.228 4.320 0.001 0.000 0.219 384 K C 1.433 178.047 176.600 0.023 0.000 1.033 384 K CA 1.876 58.206 56.287 0.072 0.000 0.983 384 K CB -0.630 31.923 32.500 0.089 0.000 0.762 384 K HN 0.161 nan 8.250 nan 0.000 0.445 385 H N 1.239 120.311 119.070 0.004 0.000 2.437 385 H HA -0.188 4.369 4.556 0.001 0.000 0.296 385 H C 1.880 177.215 175.328 0.012 0.000 1.121 385 H CA 1.608 57.662 56.048 0.011 0.000 1.255 385 H CB -0.287 29.480 29.762 0.008 0.000 1.366 385 H HN 0.170 nan 8.280 nan 0.000 0.512 386 L N -0.064 121.202 121.223 0.072 0.000 1.963 386 L HA -0.292 4.048 4.340 0.001 0.000 0.220 386 L C 2.088 178.951 176.870 -0.012 0.000 1.076 386 L CA 1.806 56.642 54.840 -0.007 0.000 0.772 386 L CB -0.549 41.423 42.059 -0.146 0.000 0.892 386 L HN 0.208 nan 8.230 nan 0.000 0.435 387 V N 0.405 120.258 119.914 -0.102 0.000 2.278 387 V HA -0.321 3.800 4.120 0.001 0.000 0.251 387 V C 2.672 178.764 176.094 -0.004 0.000 1.062 387 V CA 2.123 64.369 62.300 -0.090 0.000 1.038 387 V CB -1.601 30.130 31.823 -0.153 0.000 0.646 387 V HN 0.733 nan 8.190 nan 0.000 0.447 388 G N -1.381 107.421 108.800 0.003 0.000 2.450 388 G HA2 -0.326 3.634 3.960 0.001 0.000 0.220 388 G HA3 -0.326 3.634 3.960 0.001 0.000 0.220 388 G C 1.519 176.468 174.900 0.081 0.000 1.130 388 G CA 1.053 46.162 45.100 0.015 0.000 0.760 388 G HN 0.514 nan 8.290 nan 0.000 0.557 389 F N 0.826 120.758 119.950 -0.029 0.000 2.293 389 F HA 0.228 4.756 4.527 0.001 0.000 0.297 389 F C 2.374 178.158 175.800 -0.027 0.000 1.089 389 F CA 0.589 58.580 58.000 -0.015 0.000 1.377 389 F CB -0.061 38.939 39.000 0.001 0.000 1.051 389 F HN 0.032 nan 8.300 nan 0.000 0.511 390 L N -0.096 121.105 121.223 -0.036 0.000 2.027 390 L HA -0.184 4.156 4.340 0.001 0.000 0.206 390 L C 2.357 179.164 176.870 -0.104 0.000 1.074 390 L CA 1.553 56.337 54.840 -0.093 0.000 0.745 390 L CB -0.765 41.300 42.059 0.010 0.000 0.898 390 L HN 0.111 nan 8.230 nan 0.000 0.433 391 E N 0.292 120.473 120.200 -0.032 0.000 2.097 391 E HA -0.270 4.080 4.350 0.001 0.000 0.196 391 E C 2.178 178.766 176.600 -0.021 0.000 1.000 391 E CA 1.369 57.772 56.400 0.004 0.000 0.804 391 E CB -0.031 29.683 29.700 0.022 0.000 0.740 391 E HN 0.432 nan 8.360 nan 0.000 0.454 392 K N 0.411 120.753 120.400 -0.097 0.000 2.026 392 K HA -0.167 4.153 4.320 0.001 0.000 0.208 392 K C 2.326 178.835 176.600 -0.151 0.000 1.048 392 K CA 1.120 57.339 56.287 -0.112 0.000 0.929 392 K CB -0.032 32.374 32.500 -0.157 0.000 0.713 392 K HN 0.068 nan 8.250 nan 0.000 0.439 393 Q N 0.278 119.879 119.800 -0.332 0.000 2.030 393 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 393 Q C 2.284 178.126 176.000 -0.262 0.000 0.986 393 Q CA 1.828 57.379 55.803 -0.421 0.000 0.843 393 Q CB -0.489 27.814 28.738 -0.726 0.000 0.904 393 Q HN 0.350 nan 8.270 nan 0.000 0.420 394 A N 0.338 123.057 122.820 -0.168 0.000 1.902 394 A HA -0.163 4.158 4.320 0.001 0.000 0.217 394 A C 1.934 179.500 177.584 -0.030 0.000 1.181 394 A CA 1.186 53.175 52.037 -0.080 0.000 0.623 394 A CB -0.898 18.094 19.000 -0.014 0.000 0.818 394 A HN 0.334 nan 8.150 nan 0.000 0.443 395 F N 0.307 120.188 119.950 -0.114 0.000 2.451 395 F HA -0.110 4.417 4.527 0.001 0.000 0.299 395 F C 1.325 177.070 175.800 -0.091 0.000 1.101 395 F CA 1.632 59.579 58.000 -0.087 0.000 1.436 395 F CB 0.181 39.136 39.000 -0.075 0.000 1.074 395 F HN 0.240 nan 8.300 nan 0.000 0.553 396 D N -0.883 119.520 120.400 0.004 0.000 2.394 396 D HA 0.026 4.667 4.640 0.001 0.000 0.226 396 D C 1.706 177.943 176.300 -0.105 0.000 0.990 396 D CA 0.745 54.716 54.000 -0.049 0.000 0.902 396 D CB -0.072 40.699 40.800 -0.048 0.000 1.038 396 D HN 0.200 nan 8.370 nan 0.000 0.499 397 K N 0.093 120.414 120.400 -0.132 0.000 2.444 397 K HA 0.172 4.493 4.320 0.001 0.000 0.193 397 K C 0.720 177.255 176.600 -0.109 0.000 1.024 397 K CA 0.294 56.504 56.287 -0.128 0.000 1.077 397 K CB 1.179 33.574 32.500 -0.174 0.000 0.833 397 K HN 0.080 nan 8.250 nan 0.000 0.517 398 I N -0.820 119.674 120.570 -0.127 0.000 4.864 398 I HA 0.047 4.217 4.170 0.001 0.000 0.337 398 I C 0.381 176.386 176.117 -0.185 0.000 1.283 398 I CA 0.217 61.441 61.300 -0.126 0.000 1.350 398 I CB 0.242 38.182 38.000 -0.099 0.000 1.412 398 I HN -0.004 nan 8.210 nan 0.000 0.487 399 C N 0.000 119.137 119.300 -0.272 0.000 2.653 399 C HA 0.000 4.460 4.460 0.001 0.000 0.325 399 C CA 0.000 58.780 59.018 -0.397 0.000 1.963 399 C CB 0.000 27.218 27.740 -0.870 0.000 2.134 399 C HN 0.000 nan 8.230 nan 0.000 0.568