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 1a0s_1_Q DATA FIRST_RESID 71 DATA SEQUENCE SGFEFHGYAR SGVIMNDSGA STKSGAYITP AGETGGAIGR LGNQADTYVE DATA SEQUENCE MNLEHKQTLD NGATTRFKVM VADGQTSYND WTASTSDLNV RQAFVELGNL DATA SEQUENCE PTFAGPFKGS TLWAGKRFDR DNFDIHWIDS DVVFLAGTGG GIYDVKWNDG DATA SEQUENCE LRSNFSLYGR NFGDIDDSSN SVQNYILTMN HFAGPLQMMV SGLRAKDNDE DATA SEQUENCE RKDSNGNLAK GDAANTGVHA LLGLHNDSFY GLRDGSSKTA LLYGHGLGAE DATA SEQUENCE VKGIGSDGAL RPGADTWRIA SYGTTPLSEN WSVAPAMLAQ RSKDRYADGD DATA SEQUENCE SYQWATFNLR LIQAINQNFA LAYEGSYQYM DLKPEGYNDR QAVNGSFYKL DATA SEQUENCE TFAPTFKVGS IGDFFSRPEI RFYTSWMDWS KKLNNYASDD ALGSDGFNSG DATA SEQUENCE GEWSFGVQME TWF 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 71 S HA 0.000 nan 4.470 nan 0.000 0.327 71 S C 0.000 174.555 174.600 -0.075 0.000 1.055 71 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 71 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 72 G N 0.846 109.609 108.800 -0.062 0.000 3.190 72 G HA2 0.557 4.690 3.960 0.288 0.000 0.191 72 G HA3 0.557 4.690 3.960 0.288 0.000 0.191 72 G C -1.179 173.709 174.900 -0.020 0.000 1.523 72 G CA -0.159 44.898 45.100 -0.073 0.000 0.842 72 G HN 0.860 nan 8.290 nan 0.000 0.782 73 F N 1.890 121.822 119.950 -0.030 0.000 2.385 73 F HA 0.727 5.428 4.527 0.290 0.000 0.336 73 F C -0.221 175.594 175.800 0.024 0.000 1.100 73 F CA -0.577 57.442 58.000 0.032 0.000 1.116 73 F CB 1.499 40.536 39.000 0.060 0.000 1.166 73 F HN 0.267 nan 8.300 nan 0.000 0.511 74 E N 5.056 124.677 120.200 -0.965 0.000 2.308 74 E HA 0.259 4.782 4.350 0.288 0.000 0.275 74 E C -2.050 173.925 176.600 -1.041 0.000 0.890 74 E CA -0.858 55.050 56.400 -0.820 0.000 0.754 74 E CB 2.653 32.133 29.700 -0.366 0.000 1.207 74 E HN 0.497 nan 8.360 nan 0.000 0.426 75 F N 4.070 123.472 119.950 -0.912 0.000 2.460 75 F HA 0.407 5.109 4.527 0.291 0.000 0.341 75 F C -0.984 174.625 175.800 -0.320 0.000 1.130 75 F CA -0.400 57.317 58.000 -0.472 0.000 0.962 75 F CB 0.547 39.487 39.000 -0.100 0.000 1.171 75 F HN 0.441 nan 8.300 nan 0.000 0.436 76 H N 2.828 121.725 119.070 -0.288 0.000 2.855 76 H HA 0.893 5.623 4.556 0.290 0.000 0.363 76 H C 0.039 174.908 175.328 -0.765 0.000 1.185 76 H CA -0.662 55.145 56.048 -0.402 0.000 1.174 76 H CB 1.838 31.446 29.762 -0.257 0.000 1.857 76 H HN 0.843 nan 8.280 nan 0.000 0.565 77 G N -0.536 107.661 108.800 -1.004 0.000 2.320 77 G HA2 0.320 4.453 3.960 0.288 0.000 0.296 77 G HA3 0.320 4.453 3.960 0.288 0.000 0.296 77 G C -2.477 172.076 174.900 -0.579 0.000 1.306 77 G CA -0.677 43.985 45.100 -0.730 0.000 0.836 77 G HN 0.510 nan 8.290 nan 0.000 0.517 78 Y N -0.187 119.931 120.300 -0.303 0.000 2.562 78 Y HA 0.790 5.512 4.550 0.287 0.000 0.345 78 Y C -0.720 175.192 175.900 0.021 0.000 1.045 78 Y CA -0.227 57.851 58.100 -0.038 0.000 1.028 78 Y CB 2.207 40.719 38.460 0.086 0.000 1.297 78 Y HN 1.678 nan 8.280 nan 0.000 0.463 79 A N 5.144 127.433 122.820 -0.884 0.000 2.547 79 A HA 0.677 5.170 4.320 0.288 0.000 0.298 79 A C -1.817 175.482 177.584 -0.475 0.000 1.062 79 A CA -0.809 50.954 52.037 -0.457 0.000 0.748 79 A CB 1.248 20.168 19.000 -0.134 0.000 1.288 79 A HN 0.973 nan 8.150 nan 0.000 0.396 80 R N 0.418 120.829 120.500 -0.148 0.000 2.750 80 R HA 0.918 5.431 4.340 0.288 0.000 0.281 80 R C -1.030 175.313 176.300 0.072 0.000 0.972 80 R CA -0.238 55.865 56.100 0.006 0.000 0.912 80 R CB 2.091 32.501 30.300 0.183 0.000 1.187 80 R HN 1.156 nan 8.270 nan 0.000 0.464 81 S N 0.997 116.734 115.700 0.062 0.000 2.582 81 S HA 0.652 5.295 4.470 0.288 0.000 0.287 81 S C -1.304 173.325 174.600 0.048 0.000 1.146 81 S CA 0.107 58.348 58.200 0.069 0.000 0.941 81 S CB 1.263 64.490 63.200 0.044 0.000 1.115 81 S HN 1.187 nan 8.310 nan 0.000 0.458 82 G N 1.730 110.571 108.800 0.068 0.000 2.489 82 G HA2 0.619 4.751 3.960 0.288 0.000 0.305 82 G HA3 0.619 4.751 3.960 0.288 0.000 0.305 82 G C -1.990 172.926 174.900 0.026 0.000 1.311 82 G CA -0.262 44.860 45.100 0.036 0.000 0.813 82 G HN 1.004 nan 8.290 nan 0.000 0.480 83 V N 0.358 120.276 119.914 0.005 0.000 2.735 83 V HA 0.710 5.003 4.120 0.288 0.000 0.310 83 V C -0.609 175.611 176.094 0.211 0.000 1.061 83 V CA -0.590 61.706 62.300 -0.006 0.000 0.913 83 V CB 1.770 33.444 31.823 -0.249 0.000 1.005 83 V HN 0.618 nan 8.190 nan 0.000 0.428 84 I N 5.627 126.382 120.570 0.308 0.000 2.534 84 I HA 0.588 4.931 4.170 0.288 0.000 0.288 84 I C -0.510 175.791 176.117 0.307 0.000 1.077 84 I CA -0.451 61.050 61.300 0.334 0.000 1.051 84 I CB 1.907 40.078 38.000 0.285 0.000 1.234 84 I HN 0.666 nan 8.210 nan 0.000 0.425 85 M N 3.850 123.645 119.600 0.324 0.000 2.631 85 M HA 0.600 5.253 4.480 0.288 0.000 0.288 85 M C -1.357 175.175 176.300 0.387 0.000 1.260 85 M CA -0.786 54.701 55.300 0.312 0.000 0.842 85 M CB 2.289 35.057 32.600 0.281 0.000 1.743 85 M HN 0.484 nan 8.290 nan 0.000 0.461 86 N N -0.146 118.766 118.700 0.353 0.000 2.495 86 N HA 0.216 5.129 4.740 0.288 0.000 0.294 86 N C -0.011 175.799 175.510 0.499 0.000 1.276 86 N CA -0.100 53.198 53.050 0.413 0.000 0.973 86 N CB 0.071 38.758 38.487 0.333 0.000 1.143 86 N HN 0.789 nan 8.380 nan 0.000 0.589 87 D N -1.836 118.876 120.400 0.519 0.000 2.392 87 D HA -0.059 4.754 4.640 0.288 0.000 0.228 87 D C -0.051 176.380 176.300 0.217 0.000 1.003 87 D CA 0.513 54.776 54.000 0.438 0.000 0.917 87 D CB -0.261 40.789 40.800 0.415 0.000 0.890 87 D HN 0.392 nan 8.370 nan 0.000 0.532 88 S N -0.509 115.315 115.700 0.208 0.000 2.554 88 S HA 0.378 5.021 4.470 0.288 0.000 0.226 88 S C 1.361 176.034 174.600 0.121 0.000 0.980 88 S CA 0.020 58.303 58.200 0.138 0.000 0.939 88 S CB 0.941 64.222 63.200 0.135 0.000 0.832 88 S HN 0.557 nan 8.310 nan 0.000 0.486 89 G N 1.629 110.517 108.800 0.146 0.000 2.246 89 G HA2 -0.064 4.069 3.960 0.288 0.000 0.273 89 G HA3 -0.064 4.069 3.960 0.288 0.000 0.273 89 G C 0.018 175.000 174.900 0.136 0.000 1.055 89 G CA 0.231 45.408 45.100 0.129 0.000 0.851 89 G HN 0.873 nan 8.290 nan 0.000 0.500 90 A N -0.826 122.090 122.820 0.159 0.000 2.483 90 A HA 0.988 5.480 4.320 0.288 0.000 0.286 90 A C 0.630 178.305 177.584 0.151 0.000 1.207 90 A CA 0.519 52.640 52.037 0.139 0.000 0.764 90 A CB 0.755 19.826 19.000 0.119 0.000 1.341 90 A HN 1.884 nan 8.150 nan 0.000 0.428 91 S N -0.282 115.485 115.700 0.111 0.000 2.589 91 S HA 0.619 5.262 4.470 0.288 0.000 0.265 91 S C 0.270 174.917 174.600 0.079 0.000 1.342 91 S CA 0.548 58.799 58.200 0.084 0.000 1.005 91 S CB 0.474 63.685 63.200 0.019 0.000 0.909 91 S HN 1.495 nan 8.310 nan 0.000 0.555 92 T N -1.353 113.219 114.554 0.029 0.000 2.681 92 T HA 0.558 5.081 4.350 0.288 0.000 0.296 92 T C -1.387 173.161 174.700 -0.252 0.000 1.157 92 T CA -1.272 60.796 62.100 -0.053 0.000 1.025 92 T CB 0.819 69.729 68.868 0.071 0.000 1.441 92 T HN 0.487 nan 8.240 nan 0.000 0.504 93 K N 1.517 121.512 120.400 -0.675 0.000 2.143 93 K HA 0.807 5.300 4.320 0.288 0.000 0.272 93 K C -0.140 176.168 176.600 -0.487 0.000 1.001 93 K CA -0.480 55.361 56.287 -0.745 0.000 0.915 93 K CB 1.448 33.171 32.500 -1.296 0.000 1.047 93 K HN 0.998 nan 8.250 nan 0.000 0.458 94 S N -0.911 114.629 115.700 -0.266 0.000 2.588 94 S HA 0.848 5.491 4.470 0.288 0.000 0.269 94 S C -0.449 174.076 174.600 -0.124 0.000 1.157 94 S CA -0.403 57.719 58.200 -0.129 0.000 0.824 94 S CB 2.092 65.262 63.200 -0.049 0.000 1.126 94 S HN 0.879 nan 8.310 nan 0.000 0.464 95 G N -0.495 108.240 108.800 -0.108 0.000 2.307 95 G HA2 0.594 4.727 3.960 0.288 0.000 0.348 95 G HA3 0.594 4.727 3.960 0.288 0.000 0.348 95 G C 0.294 175.094 174.900 -0.167 0.000 1.603 95 G CA -0.150 44.882 45.100 -0.112 0.000 0.961 95 G HN 1.647 nan 8.290 nan 0.000 0.686 96 A N 0.020 122.736 122.820 -0.173 0.000 2.066 96 A HA 0.270 4.763 4.320 0.288 0.000 0.218 96 A C 1.141 178.366 177.584 -0.598 0.000 1.157 96 A CA 1.598 53.418 52.037 -0.362 0.000 0.670 96 A CB -0.225 18.542 19.000 -0.389 0.000 0.804 96 A HN 0.967 nan 8.150 nan 0.000 0.453 97 Y N -0.237 119.884 120.300 -0.299 0.000 2.751 97 Y HA 0.285 5.009 4.550 0.289 0.000 0.289 97 Y C 1.416 177.112 175.900 -0.339 0.000 1.110 97 Y CA -0.479 57.420 58.100 -0.335 0.000 1.251 97 Y CB -0.182 38.104 38.460 -0.289 0.000 1.178 97 Y HN 0.430 nan 8.280 nan 0.000 0.540 98 I N -2.399 118.000 120.570 -0.285 0.000 3.059 98 I HA 0.042 4.385 4.170 0.288 0.000 0.270 98 I C 1.173 177.057 176.117 -0.388 0.000 1.238 98 I CA 0.172 61.296 61.300 -0.293 0.000 1.478 98 I CB -0.464 37.374 38.000 -0.269 0.000 1.097 98 I HN 0.106 nan 8.210 nan 0.000 0.455 99 T N -1.007 113.208 114.554 -0.564 0.000 2.868 99 T HA 0.286 4.809 4.350 0.288 0.000 0.292 99 T C -1.555 172.876 174.700 -0.449 0.000 1.028 99 T CA -1.268 60.470 62.100 -0.602 0.000 1.059 99 T CB 0.962 69.368 68.868 -0.771 0.000 0.991 99 T HN -0.096 nan 8.240 nan 0.000 0.531 100 P HA -0.097 nan 4.420 nan 0.000 0.217 100 P C 1.616 178.566 177.300 -0.584 0.000 1.151 100 P CA 1.653 64.388 63.100 -0.608 0.000 0.849 100 P CB -0.313 30.872 31.700 -0.858 0.000 0.787 101 A N -0.491 122.017 122.820 -0.520 0.000 2.070 101 A HA -0.069 4.424 4.320 0.288 0.000 0.220 101 A C 2.387 179.614 177.584 -0.596 0.000 1.159 101 A CA 1.777 53.498 52.037 -0.526 0.000 0.656 101 A CB -1.724 16.875 19.000 -0.668 0.000 0.800 101 A HN 0.294 nan 8.150 nan 0.000 0.453 102 G N -0.275 108.249 108.800 -0.460 0.000 2.448 102 G HA2 -0.190 3.942 3.960 0.288 0.000 0.219 102 G HA3 -0.190 3.942 3.960 0.288 0.000 0.219 102 G C 1.293 176.133 174.900 -0.100 0.000 1.127 102 G CA 0.836 45.775 45.100 -0.267 0.000 0.766 102 G HN 0.697 nan 8.290 nan 0.000 0.552 103 E N 0.135 120.276 120.200 -0.098 0.000 2.265 103 E HA -0.088 4.435 4.350 0.288 0.000 0.196 103 E C 1.976 178.560 176.600 -0.026 0.000 0.996 103 E CA 1.336 57.717 56.400 -0.032 0.000 0.832 103 E CB -0.078 29.666 29.700 0.073 0.000 0.756 103 E HN 0.574 nan 8.360 nan 0.000 0.491 104 T N -3.151 111.395 114.554 -0.014 0.000 3.214 104 T HA 0.435 4.958 4.350 0.288 0.000 0.264 104 T C 1.107 175.939 174.700 0.220 0.000 1.012 104 T CA 0.078 62.221 62.100 0.071 0.000 0.901 104 T CB 0.906 69.809 68.868 0.058 0.000 1.070 104 T HN 0.209 nan 8.240 nan 0.000 0.561 105 G N 0.665 109.507 108.800 0.071 0.000 2.159 105 G HA2 -0.110 4.023 3.960 0.288 0.000 0.227 105 G HA3 -0.110 4.023 3.960 0.288 0.000 0.227 105 G C 0.535 175.257 174.900 -0.296 0.000 0.986 105 G CA -0.448 44.727 45.100 0.126 0.000 0.651 105 G HN 1.017 nan 8.290 nan 0.000 0.523 106 G N 0.796 109.001 108.800 -0.993 0.000 3.008 106 G HA2 0.651 4.784 3.960 0.288 0.000 0.272 106 G HA3 0.651 4.784 3.960 0.288 0.000 0.272 106 G C 0.703 174.971 174.900 -1.054 0.000 0.764 106 G CA 1.121 45.107 45.100 -1.857 0.000 2.029 106 G HN 1.529 nan 8.290 nan 0.000 0.587 107 A N 1.532 123.801 122.820 -0.917 0.000 2.425 107 A HA 0.671 5.164 4.320 0.288 0.000 0.242 107 A C 0.535 177.733 177.584 -0.644 0.000 1.077 107 A CA -0.204 51.217 52.037 -1.026 0.000 0.781 107 A CB 0.307 18.669 19.000 -1.064 0.000 1.020 107 A HN 1.025 nan 8.150 nan 0.000 0.494 108 I N -1.479 118.746 120.570 -0.575 0.000 3.206 108 I HA 0.799 5.142 4.170 0.288 0.000 0.313 108 I C 0.657 176.621 176.117 -0.254 0.000 1.103 108 I CA -1.224 59.865 61.300 -0.351 0.000 0.985 108 I CB 1.326 39.121 38.000 -0.341 0.000 1.240 108 I HN 0.702 nan 8.210 nan 0.000 0.464 109 G N 1.046 109.772 108.800 -0.123 0.000 2.368 109 G HA2 0.082 4.215 3.960 0.288 0.000 0.233 109 G HA3 0.082 4.215 3.960 0.288 0.000 0.233 109 G C 0.553 175.395 174.900 -0.096 0.000 1.267 109 G CA -0.082 44.979 45.100 -0.066 0.000 0.873 109 G HN 0.975 nan 8.290 nan 0.000 0.539 110 R N 1.686 122.133 120.500 -0.089 0.000 2.334 110 R HA 0.241 4.754 4.340 0.288 0.000 0.212 110 R C 0.949 177.198 176.300 -0.085 0.000 0.897 110 R CA -0.527 55.510 56.100 -0.106 0.000 1.056 110 R CB 0.151 30.370 30.300 -0.136 0.000 1.046 110 R HN 0.380 nan 8.270 nan 0.000 0.513 111 L N 2.799 123.994 121.223 -0.047 0.000 2.534 111 L HA 0.138 4.650 4.340 0.288 0.000 0.271 111 L C 0.314 177.037 176.870 -0.245 0.000 1.178 111 L CA 1.344 56.135 54.840 -0.083 0.000 0.907 111 L CB 0.541 42.609 42.059 0.016 0.000 1.164 111 L HN 0.797 nan 8.230 nan 0.000 0.482 112 G N 3.643 112.097 108.800 -0.575 0.000 2.249 112 G HA2 -0.341 3.792 3.960 0.288 0.000 0.273 112 G HA3 -0.341 3.792 3.960 0.288 0.000 0.273 112 G C 0.348 174.971 174.900 -0.461 0.000 1.036 112 G CA 0.716 45.106 45.100 -1.184 0.000 0.824 112 G HN 0.789 nan 8.290 nan 0.000 0.504 113 N N -0.417 118.130 118.700 -0.254 0.000 2.475 113 N HA 0.191 5.104 4.740 0.288 0.000 0.272 113 N C -0.231 175.235 175.510 -0.073 0.000 1.482 113 N CA -0.079 52.907 53.050 -0.108 0.000 0.863 113 N CB 0.470 38.908 38.487 -0.082 0.000 1.400 113 N HN 0.532 nan 8.380 nan 0.000 0.489 114 Q N 0.026 119.799 119.800 -0.045 0.000 2.374 114 Q HA 0.501 5.014 4.340 0.288 0.000 0.250 114 Q C -0.730 175.315 176.000 0.076 0.000 0.918 114 Q CA -0.349 55.459 55.803 0.008 0.000 0.778 114 Q CB 1.799 30.546 28.738 0.015 0.000 1.328 114 Q HN 0.250 nan 8.270 nan 0.000 0.445 115 A N 2.015 124.893 122.820 0.098 0.000 2.387 115 A HA 0.078 4.571 4.320 0.288 0.000 0.234 115 A C 0.246 177.949 177.584 0.198 0.000 1.253 115 A CA -0.042 52.106 52.037 0.184 0.000 0.894 115 A CB 0.121 19.243 19.000 0.203 0.000 0.963 115 A HN 0.686 nan 8.150 nan 0.000 0.508 116 D N -0.824 119.658 120.400 0.135 0.000 2.312 116 D HA 0.257 5.070 4.640 0.288 0.000 0.248 116 D C -0.631 175.776 176.300 0.178 0.000 1.086 116 D CA -0.138 53.947 54.000 0.141 0.000 0.948 116 D CB 0.550 41.410 40.800 0.100 0.000 1.162 116 D HN -0.157 nan 8.370 nan 0.000 0.446 117 T N 1.506 116.166 114.554 0.177 0.000 3.029 117 T HA 0.157 4.680 4.350 0.288 0.000 0.346 117 T C -1.085 173.731 174.700 0.194 0.000 1.211 117 T CA -0.381 61.817 62.100 0.163 0.000 1.009 117 T CB -0.718 68.227 68.868 0.129 0.000 1.084 117 T HN 0.300 nan 8.240 nan 0.000 0.536 118 Y N 3.710 124.073 120.300 0.105 0.000 2.341 118 Y HA 0.637 5.360 4.550 0.287 0.000 0.337 118 Y C -0.868 175.128 175.900 0.161 0.000 1.014 118 Y CA -0.923 57.256 58.100 0.133 0.000 1.111 118 Y CB 0.910 39.470 38.460 0.166 0.000 1.194 118 Y HN 0.290 nan 8.280 nan 0.000 0.462 119 V N 5.848 125.477 119.914 -0.475 0.000 2.760 119 V HA 0.405 4.698 4.120 0.288 0.000 0.309 119 V C -1.161 174.702 176.094 -0.385 0.000 1.077 119 V CA -1.077 61.053 62.300 -0.284 0.000 0.910 119 V CB 2.095 33.862 31.823 -0.093 0.000 1.008 119 V HN 0.737 nan 8.190 nan 0.000 0.424 120 E N 4.188 124.298 120.200 -0.150 0.000 2.191 120 E HA 0.595 5.118 4.350 0.288 0.000 0.263 120 E C -1.244 175.352 176.600 -0.007 0.000 0.881 120 E CA -0.513 55.843 56.400 -0.073 0.000 0.757 120 E CB 2.262 31.972 29.700 0.015 0.000 1.147 120 E HN 0.585 nan 8.360 nan 0.000 0.414 121 M N 2.974 122.602 119.600 0.047 0.000 2.072 121 M HA 0.348 5.001 4.480 0.288 0.000 0.331 121 M C -0.822 175.562 176.300 0.140 0.000 1.004 121 M CA -0.727 54.679 55.300 0.177 0.000 0.952 121 M CB 1.072 33.835 32.600 0.272 0.000 1.511 121 M HN 0.194 nan 8.290 nan 0.000 0.422 122 N N 5.336 124.097 118.700 0.103 0.000 2.469 122 N HA 0.495 5.408 4.740 0.288 0.000 0.253 122 N C -1.295 174.299 175.510 0.140 0.000 0.970 122 N CA -0.223 52.855 53.050 0.047 0.000 0.940 122 N CB 1.604 40.070 38.487 -0.035 0.000 1.128 122 N HN 0.609 nan 8.380 nan 0.000 0.503 123 L N 1.788 123.080 121.223 0.115 0.000 2.296 123 L HA 0.472 4.985 4.340 0.288 0.000 0.286 123 L C 0.425 177.299 176.870 0.006 0.000 1.023 123 L CA -0.460 54.474 54.840 0.156 0.000 0.812 123 L CB 1.227 43.466 42.059 0.299 0.000 1.223 123 L HN 0.287 nan 8.230 nan 0.000 0.421 124 E N 1.629 121.779 120.200 -0.084 0.000 2.369 124 E HA 0.378 4.901 4.350 0.288 0.000 0.270 124 E C -1.261 175.421 176.600 0.137 0.000 0.909 124 E CA -0.823 55.551 56.400 -0.043 0.000 0.775 124 E CB 2.864 32.497 29.700 -0.111 0.000 1.270 124 E HN 0.451 nan 8.360 nan 0.000 0.445 125 H N 2.364 121.518 119.070 0.139 0.000 2.953 125 H HA 0.290 5.019 4.556 0.288 0.000 0.290 125 H C -1.208 174.188 175.328 0.114 0.000 1.113 125 H CA -0.433 55.726 56.048 0.185 0.000 1.454 125 H CB 0.591 30.509 29.762 0.261 0.000 1.525 125 H HN 0.344 nan 8.280 nan 0.000 0.505 126 K N 2.958 123.256 120.400 -0.170 0.000 2.098 126 K HA 0.301 4.793 4.320 0.288 0.000 0.258 126 K C -0.445 176.034 176.600 -0.202 0.000 0.973 126 K CA -0.739 55.477 56.287 -0.118 0.000 0.898 126 K CB 2.001 34.458 32.500 -0.071 0.000 1.057 126 K HN 0.559 nan 8.250 nan 0.000 0.447 127 Q N 1.225 120.975 119.800 -0.084 0.000 2.313 127 Q HA 0.201 4.714 4.340 0.288 0.000 0.260 127 Q C -1.769 174.219 176.000 -0.021 0.000 0.972 127 Q CA -0.409 55.358 55.803 -0.061 0.000 0.886 127 Q CB 2.129 30.857 28.738 -0.017 0.000 1.373 127 Q HN 0.547 nan 8.270 nan 0.000 0.416 128 T N 4.122 118.664 114.554 -0.020 0.000 2.770 128 T HA 0.469 4.992 4.350 0.288 0.000 0.283 128 T C -0.537 174.159 174.700 -0.006 0.000 0.988 128 T CA -0.418 61.675 62.100 -0.011 0.000 0.957 128 T CB 0.577 69.439 68.868 -0.011 0.000 0.930 128 T HN 0.390 nan 8.240 nan 0.000 0.443 129 L N 3.075 124.295 121.223 -0.005 0.000 2.421 129 L HA 0.319 4.832 4.340 0.288 0.000 0.263 129 L C 1.584 178.452 176.870 -0.003 0.000 1.122 129 L CA -0.181 54.657 54.840 -0.003 0.000 0.804 129 L CB 0.712 42.769 42.059 -0.004 0.000 1.150 129 L HN 0.645 nan 8.230 nan 0.000 0.457 130 D N -0.272 120.128 120.400 -0.001 0.000 2.190 130 D HA -0.234 4.579 4.640 0.288 0.000 0.200 130 D C 0.980 177.280 176.300 0.000 0.000 0.992 130 D CA 1.616 55.616 54.000 0.001 0.000 0.854 130 D CB -0.633 40.169 40.800 0.002 0.000 0.936 130 D HN 0.636 nan 8.370 nan 0.000 0.462 131 N N -0.726 117.973 118.700 -0.002 0.000 2.449 131 N HA 0.119 5.032 4.740 0.288 0.000 0.191 131 N C 1.528 177.036 175.510 -0.003 0.000 1.161 131 N CA 0.633 53.682 53.050 -0.001 0.000 0.863 131 N CB 0.236 38.721 38.487 -0.003 0.000 0.980 131 N HN 0.385 nan 8.380 nan 0.000 0.458 132 G N -1.600 107.197 108.800 -0.005 0.000 2.217 132 G HA2 -0.230 3.903 3.960 0.288 0.000 0.246 132 G HA3 -0.230 3.903 3.960 0.288 0.000 0.246 132 G C 0.246 175.137 174.900 -0.014 0.000 0.990 132 G CA 0.020 45.117 45.100 -0.006 0.000 0.627 132 G HN 0.821 nan 8.290 nan 0.000 0.522 133 A N 0.970 123.777 122.820 -0.022 0.000 2.450 133 A HA 0.664 5.157 4.320 0.288 0.000 0.255 133 A C 0.827 178.398 177.584 -0.023 0.000 1.096 133 A CA 1.349 53.364 52.037 -0.036 0.000 0.778 133 A CB 0.182 19.152 19.000 -0.050 0.000 1.031 133 A HN 1.746 nan 8.150 nan 0.000 0.494 134 T N -0.342 114.200 114.554 -0.021 0.000 2.918 134 T HA 0.744 5.267 4.350 0.288 0.000 0.286 134 T C -0.162 174.544 174.700 0.009 0.000 1.026 134 T CA -0.578 61.519 62.100 -0.004 0.000 1.031 134 T CB 1.706 70.575 68.868 0.001 0.000 1.046 134 T HN 0.484 nan 8.240 nan 0.000 0.479 135 T N 1.517 116.087 114.554 0.026 0.000 2.893 135 T HA 0.688 5.211 4.350 0.288 0.000 0.293 135 T C -1.055 173.688 174.700 0.071 0.000 1.027 135 T CA -0.786 61.348 62.100 0.056 0.000 0.988 135 T CB 1.351 70.259 68.868 0.066 0.000 1.043 135 T HN 0.778 nan 8.240 nan 0.000 0.461 136 R N 2.902 123.461 120.500 0.099 0.000 2.515 136 R HA 0.529 5.041 4.340 0.288 0.000 0.278 136 R C -2.151 174.193 176.300 0.074 0.000 1.107 136 R CA -0.643 55.501 56.100 0.074 0.000 0.945 136 R CB 1.249 31.562 30.300 0.022 0.000 1.219 136 R HN 0.571 nan 8.270 nan 0.000 0.434 137 F N 4.270 124.177 119.950 -0.071 0.000 2.507 137 F HA 0.549 5.249 4.527 0.290 0.000 0.325 137 F C -1.321 174.329 175.800 -0.250 0.000 1.116 137 F CA -0.518 57.387 58.000 -0.157 0.000 0.930 137 F CB 1.442 40.423 39.000 -0.030 0.000 1.146 137 F HN 0.435 nan 8.300 nan 0.000 0.447 138 K N 5.905 125.366 120.400 -1.566 0.000 2.464 138 K HA 0.771 5.264 4.320 0.288 0.000 0.253 138 K C -2.218 173.657 176.600 -1.208 0.000 0.933 138 K CA -0.771 54.770 56.287 -1.243 0.000 0.801 138 K CB 2.269 34.162 32.500 -1.011 0.000 1.271 138 K HN 0.537 nan 8.250 nan 0.000 0.430 139 V N 3.175 122.695 119.914 -0.657 0.000 2.709 139 V HA 0.511 4.804 4.120 0.288 0.000 0.308 139 V C -0.529 175.484 176.094 -0.136 0.000 1.062 139 V CA -0.940 61.186 62.300 -0.289 0.000 0.901 139 V CB 1.582 33.374 31.823 -0.052 0.000 1.003 139 V HN 0.909 nan 8.190 nan 0.000 0.425 140 M N 4.523 124.072 119.600 -0.084 0.000 2.243 140 M HA 0.744 5.397 4.480 0.288 0.000 0.324 140 M C -1.893 174.410 176.300 0.005 0.000 1.031 140 M CA -0.521 54.742 55.300 -0.061 0.000 0.949 140 M CB 1.793 34.301 32.600 -0.154 0.000 1.615 140 M HN 0.523 nan 8.290 nan 0.000 0.430 141 V N 4.717 124.649 119.914 0.030 0.000 2.407 141 V HA 0.794 5.087 4.120 0.288 0.000 0.291 141 V C -0.244 175.863 176.094 0.023 0.000 1.018 141 V CA -0.532 61.794 62.300 0.043 0.000 0.842 141 V CB 1.099 32.956 31.823 0.056 0.000 0.996 141 V HN 0.969 nan 8.190 nan 0.000 0.426 142 A N 3.861 126.695 122.820 0.023 0.000 2.350 142 A HA 0.958 5.451 4.320 0.288 0.000 0.318 142 A C -1.081 176.485 177.584 -0.030 0.000 1.132 142 A CA -0.495 51.520 52.037 -0.037 0.000 0.811 142 A CB 1.924 20.933 19.000 0.015 0.000 1.313 142 A HN 0.776 nan 8.150 nan 0.000 0.454 143 D N -1.595 118.738 120.400 -0.113 0.000 2.717 143 D HA 0.557 5.370 4.640 0.288 0.000 0.223 143 D C -0.635 175.682 176.300 0.027 0.000 1.240 143 D CA 0.483 54.470 54.000 -0.022 0.000 0.801 143 D CB 1.857 42.640 40.800 -0.028 0.000 1.556 143 D HN 0.905 nan 8.370 nan 0.000 0.462 144 G N 1.805 110.703 108.800 0.163 0.000 2.732 144 G HA2 0.578 4.711 3.960 0.288 0.000 0.295 144 G HA3 0.578 4.711 3.960 0.288 0.000 0.295 144 G C -1.493 173.483 174.900 0.127 0.000 1.456 144 G CA -0.566 44.698 45.100 0.274 0.000 1.050 144 G HN 0.211 nan 8.290 nan 0.000 0.525 145 Q N 0.632 120.497 119.800 0.109 0.000 2.372 145 Q HA 0.417 4.930 4.340 0.288 0.000 0.273 145 Q C 0.658 176.693 176.000 0.058 0.000 1.078 145 Q CA -0.680 55.159 55.803 0.060 0.000 0.806 145 Q CB 2.122 30.888 28.738 0.047 0.000 1.332 145 Q HN 0.757 nan 8.270 nan 0.000 0.435 146 T N -2.939 111.621 114.554 0.011 0.000 3.044 146 T HA 0.088 4.611 4.350 0.288 0.000 0.250 146 T C 1.008 175.652 174.700 -0.092 0.000 1.081 146 T CA 0.102 62.187 62.100 -0.025 0.000 1.040 146 T CB 0.345 69.174 68.868 -0.064 0.000 0.962 146 T HN 0.303 nan 8.240 nan 0.000 0.506 147 S N 0.058 115.728 115.700 -0.051 0.000 2.576 147 S HA 0.238 4.881 4.470 0.288 0.000 0.276 147 S C 0.224 174.875 174.600 0.085 0.000 1.339 147 S CA -0.596 57.569 58.200 -0.058 0.000 1.039 147 S CB 0.179 63.377 63.200 -0.003 0.000 0.902 147 S HN 0.326 nan 8.310 nan 0.000 0.516 148 Y N 2.015 122.341 120.300 0.043 0.000 2.478 148 Y HA 0.312 5.035 4.550 0.288 0.000 0.261 148 Y C 0.878 176.808 175.900 0.051 0.000 1.127 148 Y CA -0.794 57.334 58.100 0.046 0.000 1.288 148 Y CB -0.678 37.809 38.460 0.046 0.000 1.084 148 Y HN 0.500 nan 8.280 nan 0.000 0.530 149 N N 1.776 120.599 118.700 0.204 0.000 2.453 149 N HA -0.064 4.849 4.740 0.288 0.000 0.253 149 N C 1.065 176.665 175.510 0.150 0.000 1.252 149 N CA 0.553 53.700 53.050 0.162 0.000 0.917 149 N CB 0.504 39.080 38.487 0.148 0.000 1.117 149 N HN 0.329 nan 8.380 nan 0.000 0.442 150 D N -0.736 119.760 120.400 0.160 0.000 2.312 150 D HA -0.130 4.682 4.640 0.288 0.000 0.211 150 D C -0.111 176.338 176.300 0.247 0.000 0.964 150 D CA 0.578 54.679 54.000 0.168 0.000 0.877 150 D CB 0.327 41.219 40.800 0.153 0.000 0.924 150 D HN 0.478 nan 8.370 nan 0.000 0.515 151 W N 2.215 123.537 121.300 0.038 0.000 2.647 151 W HA 0.288 5.121 4.660 0.289 0.000 0.328 151 W C -0.962 175.576 176.519 0.032 0.000 1.018 151 W CA -0.590 56.774 57.345 0.031 0.000 1.245 151 W CB 1.850 31.325 29.460 0.024 0.000 1.356 151 W HN -0.209 nan 8.180 nan 0.000 0.443 152 T N 1.834 116.186 114.554 -0.338 0.000 3.448 152 T HA 0.350 4.872 4.350 0.288 0.000 0.271 152 T C 0.962 175.445 174.700 -0.361 0.000 1.002 152 T CA 0.225 62.189 62.100 -0.227 0.000 0.995 152 T CB 0.566 69.372 68.868 -0.103 0.000 1.153 152 T HN 0.340 nan 8.240 nan 0.000 0.510 153 A N 2.394 124.823 122.820 -0.651 0.000 1.877 153 A HA -0.056 4.437 4.320 0.288 0.000 0.216 153 A C 2.627 180.129 177.584 -0.137 0.000 1.186 153 A CA 2.070 53.850 52.037 -0.429 0.000 0.620 153 A CB -1.180 17.595 19.000 -0.375 0.000 0.822 153 A HN 0.885 nan 8.150 nan 0.000 0.443 154 S N -0.219 115.461 115.700 -0.033 0.000 2.383 154 S HA -0.169 4.474 4.470 0.288 0.000 0.229 154 S C 1.557 176.149 174.600 -0.013 0.000 1.030 154 S CA 2.085 60.292 58.200 0.011 0.000 1.002 154 S CB -1.126 62.106 63.200 0.052 0.000 0.829 154 S HN 0.883 nan 8.310 nan 0.000 0.467 155 T N -1.440 113.095 114.554 -0.032 0.000 3.129 155 T HA 0.374 4.896 4.350 0.288 0.000 0.267 155 T C 0.384 175.061 174.700 -0.039 0.000 1.018 155 T CA -0.043 62.040 62.100 -0.028 0.000 0.903 155 T CB 0.013 68.869 68.868 -0.020 0.000 1.067 155 T HN 0.257 nan 8.240 nan 0.000 0.549 156 S N 1.326 116.986 115.700 -0.066 0.000 2.546 156 S HA 0.087 4.730 4.470 0.288 0.000 0.290 156 S C 0.247 174.827 174.600 -0.032 0.000 1.290 156 S CA -0.129 58.031 58.200 -0.068 0.000 1.069 156 S CB 0.071 63.204 63.200 -0.112 0.000 0.846 156 S HN 0.331 nan 8.310 nan 0.000 0.495 157 D N 2.941 123.333 120.400 -0.014 0.000 2.462 157 D HA 0.202 5.015 4.640 0.288 0.000 0.221 157 D C -0.460 175.851 176.300 0.018 0.000 1.173 157 D CA -0.317 53.689 54.000 0.010 0.000 0.831 157 D CB 0.022 40.841 40.800 0.032 0.000 1.001 157 D HN 0.332 nan 8.370 nan 0.000 0.499 158 L N 2.313 123.535 121.223 -0.001 0.000 2.628 158 L HA 0.073 4.586 4.340 0.288 0.000 0.274 158 L C 0.299 177.182 176.870 0.021 0.000 1.209 158 L CA 0.630 55.472 54.840 0.003 0.000 0.930 158 L CB -0.700 41.349 42.059 -0.017 0.000 1.183 158 L HN 0.207 nan 8.230 nan 0.000 0.492 159 N N 1.487 120.210 118.700 0.038 0.000 2.598 159 N HA 0.449 5.362 4.740 0.288 0.000 0.263 159 N C -1.602 173.948 175.510 0.066 0.000 1.254 159 N CA -1.073 52.009 53.050 0.052 0.000 0.863 159 N CB 1.281 39.805 38.487 0.061 0.000 1.586 159 N HN 0.030 nan 8.380 nan 0.000 0.491 160 V N 2.370 122.327 119.914 0.071 0.000 2.387 160 V HA 0.201 4.494 4.120 0.288 0.000 0.260 160 V C 1.322 177.477 176.094 0.102 0.000 1.054 160 V CA -0.394 61.954 62.300 0.079 0.000 0.967 160 V CB 0.306 32.178 31.823 0.082 0.000 1.036 160 V HN 0.722 nan 8.190 nan 0.000 0.481 161 R N 2.814 123.379 120.500 0.109 0.000 2.161 161 R HA 0.156 4.669 4.340 0.288 0.000 0.213 161 R C 0.292 176.674 176.300 0.137 0.000 1.055 161 R CA 0.618 56.824 56.100 0.176 0.000 0.996 161 R CB 0.356 30.794 30.300 0.230 0.000 0.901 161 R HN 0.698 nan 8.270 nan 0.000 0.456 162 Q N -1.518 118.308 119.800 0.045 0.000 2.462 162 Q HA 0.640 5.153 4.340 0.288 0.000 0.285 162 Q C -1.677 174.376 176.000 0.089 0.000 1.035 162 Q CA -0.721 55.119 55.803 0.062 0.000 0.799 162 Q CB 2.932 31.640 28.738 -0.050 0.000 1.452 162 Q HN 0.108 nan 8.270 nan 0.000 0.404 163 A N 1.879 124.816 122.820 0.196 0.000 2.562 163 A HA 0.582 5.075 4.320 0.288 0.000 0.297 163 A C -1.535 176.228 177.584 0.297 0.000 1.100 163 A CA -0.536 51.585 52.037 0.139 0.000 0.914 163 A CB 0.017 19.141 19.000 0.206 0.000 1.490 163 A HN 0.599 nan 8.150 nan 0.000 0.391 164 F N 0.049 119.997 119.950 -0.003 0.000 2.664 164 F HA 0.934 5.634 4.527 0.288 0.000 0.317 164 F C -1.160 174.748 175.800 0.179 0.000 1.108 164 F CA -1.594 56.486 58.000 0.135 0.000 0.957 164 F CB 1.284 40.367 39.000 0.137 0.000 1.365 164 F HN 0.197 nan 8.300 nan 0.000 0.475 165 V N 0.810 120.982 119.914 0.430 0.000 2.656 165 V HA 0.458 4.751 4.120 0.288 0.000 0.307 165 V C -1.064 175.271 176.094 0.402 0.000 1.051 165 V CA -0.660 61.824 62.300 0.306 0.000 0.893 165 V CB 1.894 33.877 31.823 0.267 0.000 0.999 165 V HN 0.828 nan 8.190 nan 0.000 0.426 166 E N 4.524 124.901 120.200 0.295 0.000 2.199 166 E HA 0.572 5.095 4.350 0.288 0.000 0.265 166 E C -1.436 175.272 176.600 0.179 0.000 0.882 166 E CA -0.577 56.009 56.400 0.311 0.000 0.759 166 E CB 2.367 32.260 29.700 0.322 0.000 1.148 166 E HN 0.480 nan 8.360 nan 0.000 0.412 167 L N 2.787 124.097 121.223 0.146 0.000 2.294 167 L HA 0.573 5.086 4.340 0.288 0.000 0.283 167 L C 0.299 177.173 176.870 0.007 0.000 1.015 167 L CA -0.688 54.176 54.840 0.042 0.000 0.831 167 L CB 1.424 43.476 42.059 -0.012 0.000 1.217 167 L HN 0.562 nan 8.230 nan 0.000 0.420 168 G N 0.864 109.661 108.800 -0.005 0.000 2.473 168 G HA2 0.322 4.455 3.960 0.288 0.000 0.321 168 G HA3 0.322 4.455 3.960 0.288 0.000 0.321 168 G C -0.073 174.788 174.900 -0.065 0.000 1.200 168 G CA -0.577 44.516 45.100 -0.012 0.000 0.963 168 G HN 0.639 nan 8.290 nan 0.000 0.483 169 N N -0.919 117.750 118.700 -0.053 0.000 2.688 169 N HA -0.165 4.748 4.740 0.288 0.000 0.258 169 N C -0.163 175.283 175.510 -0.107 0.000 1.016 169 N CA 0.277 53.300 53.050 -0.044 0.000 0.747 169 N CB -1.146 37.333 38.487 -0.013 0.000 0.895 169 N HN 0.494 nan 8.380 nan 0.000 0.543 170 L N 0.945 122.014 121.223 -0.257 0.000 2.367 170 L HA 0.230 4.743 4.340 0.288 0.000 0.275 170 L C -0.504 176.302 176.870 -0.108 0.000 1.129 170 L CA -1.568 53.093 54.840 -0.298 0.000 0.839 170 L CB 0.664 42.300 42.059 -0.705 0.000 1.133 170 L HN 0.194 nan 8.230 nan 0.000 0.453 171 P HA -0.153 nan 4.420 nan 0.000 0.218 171 P C 1.328 178.673 177.300 0.075 0.000 1.148 171 P CA 1.273 64.385 63.100 0.020 0.000 0.822 171 P CB 0.219 31.924 31.700 0.009 0.000 0.784 172 T N -0.941 113.667 114.554 0.091 0.000 2.962 172 T HA -0.005 4.518 4.350 0.288 0.000 0.270 172 T C 0.372 175.279 174.700 0.345 0.000 1.088 172 T CA 0.466 62.674 62.100 0.180 0.000 1.127 172 T CB -0.507 68.460 68.868 0.165 0.000 0.883 172 T HN -0.114 nan 8.240 nan 0.000 0.493 173 F N 2.027 121.987 119.950 0.017 0.000 2.438 173 F HA 0.606 5.306 4.527 0.287 0.000 0.360 173 F C 0.630 176.485 175.800 0.092 0.000 1.118 173 F CA -2.032 55.996 58.000 0.046 0.000 1.164 173 F CB -0.342 38.698 39.000 0.068 0.000 1.131 173 F HN -0.004 nan 8.300 nan 0.000 0.527 174 A N 2.168 125.124 122.820 0.227 0.000 2.392 174 A HA 0.895 5.387 4.320 0.288 0.000 0.283 174 A C 0.687 178.376 177.584 0.175 0.000 1.197 174 A CA -0.138 52.002 52.037 0.172 0.000 0.895 174 A CB 0.368 19.438 19.000 0.117 0.000 1.400 174 A HN 1.204 nan 8.150 nan 0.000 0.461 175 G N -0.361 108.503 108.800 0.107 0.000 2.574 175 G HA2 -0.229 3.903 3.960 0.288 0.000 0.286 175 G HA3 -0.229 3.903 3.960 0.288 0.000 0.286 175 G C -0.912 173.976 174.900 -0.019 0.000 1.212 175 G CA 0.446 45.582 45.100 0.060 0.000 0.979 175 G HN 0.858 nan 8.290 nan 0.000 0.557 176 P HA 0.020 nan 4.420 nan 0.000 0.225 176 P C 1.235 178.233 177.300 -0.504 0.000 1.148 176 P CA 1.523 64.361 63.100 -0.437 0.000 0.779 176 P CB -0.155 31.099 31.700 -0.743 0.000 0.780 177 F N -0.186 119.699 119.950 -0.108 0.000 2.692 177 F HA 0.195 4.895 4.527 0.289 0.000 0.303 177 F C 2.197 178.064 175.800 0.112 0.000 1.114 177 F CA -0.134 57.842 58.000 -0.040 0.000 1.361 177 F CB -0.538 38.347 39.000 -0.192 0.000 1.063 177 F HN -0.207 nan 8.300 nan 0.000 0.550 178 K N 1.582 122.089 120.400 0.179 0.000 1.990 178 K HA -0.163 4.330 4.320 0.288 0.000 0.225 178 K C 2.004 178.703 176.600 0.166 0.000 1.053 178 K CA 1.986 58.371 56.287 0.164 0.000 0.982 178 K CB -1.049 31.498 32.500 0.079 0.000 0.734 178 K HN 0.239 nan 8.250 nan 0.000 0.448 179 G N -0.013 108.853 108.800 0.110 0.000 3.609 179 G HA2 0.142 4.274 3.960 0.288 0.000 0.280 179 G HA3 0.142 4.274 3.960 0.288 0.000 0.280 179 G C -0.348 174.621 174.900 0.115 0.000 1.155 179 G CA 0.228 45.382 45.100 0.090 0.000 0.876 179 G HN 0.470 nan 8.290 nan 0.000 0.535 180 S N -0.491 115.331 115.700 0.203 0.000 2.593 180 S HA 0.504 5.147 4.470 0.288 0.000 0.269 180 S C 0.087 174.836 174.600 0.249 0.000 1.334 180 S CA -0.053 58.300 58.200 0.254 0.000 1.015 180 S CB 1.763 65.189 63.200 0.378 0.000 0.912 180 S HN 0.166 nan 8.310 nan 0.000 0.541 181 T N 2.840 117.561 114.554 0.278 0.000 2.809 181 T HA 0.445 4.968 4.350 0.288 0.000 0.284 181 T C -0.584 174.325 174.700 0.347 0.000 0.992 181 T CA -0.829 61.431 62.100 0.267 0.000 0.957 181 T CB 0.221 69.237 68.868 0.247 0.000 0.942 181 T HN 0.675 nan 8.240 nan 0.000 0.439 182 L N 6.779 128.156 121.223 0.257 0.000 2.350 182 L HA 0.692 5.205 4.340 0.288 0.000 0.275 182 L C -0.345 176.691 176.870 0.276 0.000 1.099 182 L CA -0.767 54.195 54.840 0.204 0.000 0.808 182 L CB 0.751 42.892 42.059 0.137 0.000 1.149 182 L HN 0.738 nan 8.230 nan 0.000 0.442 183 W N 3.164 124.498 121.300 0.056 0.000 3.075 183 W HA 0.811 5.645 4.660 0.290 0.000 0.334 183 W C -1.884 174.650 176.519 0.025 0.000 1.243 183 W CA -1.219 56.179 57.345 0.088 0.000 1.170 183 W CB 1.528 31.066 29.460 0.131 0.000 1.452 183 W HN 0.619 nan 8.180 nan 0.000 0.572 184 A N 1.336 124.332 122.820 0.293 0.000 2.594 184 A HA 0.846 5.339 4.320 0.288 0.000 0.296 184 A C -0.211 177.595 177.584 0.370 0.000 1.061 184 A CA 0.147 52.218 52.037 0.056 0.000 0.689 184 A CB 0.878 19.838 19.000 -0.066 0.000 1.280 184 A HN 2.426 nan 8.150 nan 0.000 0.406 185 G N 0.448 109.431 108.800 0.304 0.000 2.318 185 G HA2 0.317 4.449 3.960 0.288 0.000 0.367 185 G HA3 0.317 4.449 3.960 0.288 0.000 0.367 185 G C -0.706 174.405 174.900 0.352 0.000 1.260 185 G CA -0.238 45.061 45.100 0.331 0.000 1.055 185 G HN 1.134 nan 8.290 nan 0.000 0.484 186 K N 0.833 121.415 120.400 0.303 0.000 2.234 186 K HA 0.674 5.167 4.320 0.288 0.000 0.277 186 K C 0.435 177.148 176.600 0.188 0.000 1.038 186 K CA -0.494 55.939 56.287 0.244 0.000 0.888 186 K CB 0.513 33.133 32.500 0.200 0.000 1.091 186 K HN 0.897 nan 8.250 nan 0.000 0.467 187 R N 2.164 122.705 120.500 0.068 0.000 2.752 187 R HA 0.400 4.913 4.340 0.288 0.000 0.271 187 R C -1.437 174.853 176.300 -0.016 0.000 1.026 187 R CA -0.911 55.050 56.100 -0.232 0.000 0.901 187 R CB 0.476 30.142 30.300 -1.055 0.000 1.243 187 R HN 0.114 nan 8.270 nan 0.000 0.463 188 F N 0.796 120.537 119.950 -0.349 0.000 2.408 188 F HA 0.289 4.988 4.527 0.286 0.000 0.344 188 F C 0.512 176.052 175.800 -0.434 0.000 1.112 188 F CA -1.368 56.391 58.000 -0.402 0.000 1.096 188 F CB 1.036 39.900 39.000 -0.227 0.000 1.129 188 F HN 0.651 nan 8.300 nan 0.000 0.486 189 D N 1.815 122.071 120.400 -0.240 0.000 2.506 189 D HA -0.028 4.785 4.640 0.288 0.000 0.234 189 D C 1.539 177.750 176.300 -0.148 0.000 1.143 189 D CA 0.341 54.252 54.000 -0.148 0.000 0.871 189 D CB 0.841 41.576 40.800 -0.108 0.000 1.190 189 D HN 0.567 nan 8.370 nan 0.000 0.459 190 R N 2.042 122.407 120.500 -0.224 0.000 2.096 190 R HA -0.134 4.379 4.340 0.288 0.000 0.235 190 R C 0.141 176.308 176.300 -0.221 0.000 1.127 190 R CA 1.230 57.112 56.100 -0.364 0.000 0.968 190 R CB 0.112 29.926 30.300 -0.810 0.000 0.861 190 R HN 0.528 nan 8.270 nan 0.000 0.440 191 D N 0.820 121.159 120.400 -0.103 0.000 2.370 191 D HA 0.049 4.862 4.640 0.288 0.000 0.230 191 D C -0.461 175.956 176.300 0.195 0.000 1.143 191 D CA 0.085 54.108 54.000 0.038 0.000 0.834 191 D CB -0.170 40.722 40.800 0.154 0.000 0.944 191 D HN 0.143 nan 8.370 nan 0.000 0.504 192 N N 0.984 119.753 118.700 0.116 0.000 2.467 192 N HA 0.304 5.217 4.740 0.288 0.000 0.262 192 N C -0.085 175.594 175.510 0.283 0.000 1.234 192 N CA -0.004 53.134 53.050 0.148 0.000 0.952 192 N CB 0.634 39.143 38.487 0.036 0.000 1.158 192 N HN 0.017 nan 8.380 nan 0.000 0.463 193 F N -1.589 118.390 119.950 0.048 0.000 2.626 193 F HA 0.594 5.296 4.527 0.291 0.000 0.311 193 F C -0.639 175.173 175.800 0.021 0.000 1.088 193 F CA -1.262 56.760 58.000 0.036 0.000 0.949 193 F CB 1.226 40.297 39.000 0.118 0.000 1.322 193 F HN 0.323 nan 8.300 nan 0.000 0.461 194 D N 0.465 120.909 120.400 0.074 0.000 2.714 194 D HA 0.513 5.326 4.640 0.288 0.000 0.278 194 D C -1.156 175.079 176.300 -0.109 0.000 1.102 194 D CA -0.529 53.419 54.000 -0.087 0.000 1.108 194 D CB 2.160 42.862 40.800 -0.164 0.000 1.444 194 D HN 0.680 nan 8.370 nan 0.000 0.568 195 I N 1.605 122.051 120.570 -0.207 0.000 2.555 195 I HA 0.059 4.402 4.170 0.288 0.000 0.275 195 I C 1.399 177.288 176.117 -0.380 0.000 1.082 195 I CA -0.650 60.454 61.300 -0.327 0.000 1.167 195 I CB 0.846 38.792 38.000 -0.091 0.000 1.312 195 I HN 0.470 nan 8.210 nan 0.000 0.493 196 H N 6.445 125.099 119.070 -0.693 0.000 2.325 196 H HA -0.225 4.502 4.556 0.286 0.000 0.293 196 H C 1.217 176.194 175.328 -0.585 0.000 1.106 196 H CA 2.440 58.067 56.048 -0.702 0.000 1.247 196 H CB 0.249 29.527 29.762 -0.806 0.000 1.359 196 H HN 0.617 nan 8.280 nan 0.000 0.488 197 W N 0.122 121.296 121.300 -0.211 0.000 2.538 197 W HA -0.023 4.803 4.660 0.277 0.000 0.254 197 W C 1.988 178.357 176.519 -0.250 0.000 1.249 197 W CA 0.124 57.341 57.345 -0.213 0.000 1.253 197 W CB -0.315 29.073 29.460 -0.120 0.000 1.130 197 W HN 0.260 nan 8.180 nan 0.000 0.618 198 I N 0.094 120.577 120.570 -0.145 0.000 4.082 198 I HA -0.068 4.275 4.170 0.288 0.000 0.337 198 I C 0.372 176.316 176.117 -0.290 0.000 1.352 198 I CA 0.174 61.361 61.300 -0.190 0.000 1.097 198 I CB 0.085 38.008 38.000 -0.128 0.000 1.048 198 I HN -0.270 nan 8.210 nan 0.000 0.393 199 D N 1.981 122.190 120.400 -0.318 0.000 2.699 199 D HA -0.207 4.606 4.640 0.288 0.000 0.239 199 D C -0.250 175.940 176.300 -0.182 0.000 1.136 199 D CA 0.875 54.708 54.000 -0.278 0.000 0.668 199 D CB -0.698 39.974 40.800 -0.213 0.000 1.060 199 D HN 0.290 nan 8.370 nan 0.000 0.429 200 S N 0.030 115.614 115.700 -0.193 0.000 2.571 200 S HA 0.456 5.099 4.470 0.288 0.000 0.284 200 S C -0.606 173.898 174.600 -0.160 0.000 1.128 200 S CA -0.870 57.257 58.200 -0.122 0.000 0.970 200 S CB 1.444 64.597 63.200 -0.079 0.000 1.039 200 S HN 0.095 nan 8.310 nan 0.000 0.485 201 D N 2.529 122.818 120.400 -0.186 0.000 2.360 201 D HA 0.208 5.021 4.640 0.288 0.000 0.242 201 D C 1.320 177.514 176.300 -0.176 0.000 1.184 201 D CA -0.295 53.591 54.000 -0.190 0.000 0.930 201 D CB 1.312 42.003 40.800 -0.181 0.000 1.161 201 D HN 0.309 nan 8.370 nan 0.000 0.447 202 V N 0.320 120.051 119.914 -0.305 0.000 2.492 202 V HA 0.006 4.299 4.120 0.288 0.000 0.241 202 V C 0.589 176.510 176.094 -0.289 0.000 1.041 202 V CA 0.790 62.879 62.300 -0.352 0.000 1.057 202 V CB 0.396 31.770 31.823 -0.747 0.000 0.711 202 V HN 0.298 nan 8.190 nan 0.000 0.468 203 V N -0.548 119.151 119.914 -0.359 0.000 2.841 203 V HA 0.532 4.825 4.120 0.288 0.000 0.310 203 V C -1.322 174.729 176.094 -0.071 0.000 1.090 203 V CA -0.581 61.621 62.300 -0.164 0.000 0.930 203 V CB 2.369 34.113 31.823 -0.131 0.000 1.014 203 V HN 0.231 nan 8.190 nan 0.000 0.425 204 F N 5.337 125.139 119.950 -0.246 0.000 2.959 204 F HA 0.650 5.348 4.527 0.286 0.000 0.379 204 F C -1.236 174.371 175.800 -0.322 0.000 1.215 204 F CA -0.664 57.164 58.000 -0.286 0.000 1.190 204 F CB 1.236 40.049 39.000 -0.312 0.000 1.574 204 F HN 0.429 nan 8.300 nan 0.000 0.575 205 L N 5.523 126.349 121.223 -0.663 0.000 2.257 205 L HA 0.887 5.400 4.340 0.288 0.000 0.290 205 L C -0.708 175.491 176.870 -1.118 0.000 1.044 205 L CA -0.096 54.270 54.840 -0.789 0.000 0.810 205 L CB 0.457 42.156 42.059 -0.600 0.000 1.193 205 L HN 0.628 nan 8.230 nan 0.000 0.425 206 A N 3.089 125.254 122.820 -1.092 0.000 2.566 206 A HA 1.019 5.512 4.320 0.288 0.000 0.292 206 A C -0.139 177.221 177.584 -0.373 0.000 1.112 206 A CA 0.024 51.588 52.037 -0.788 0.000 0.707 206 A CB 1.416 19.832 19.000 -0.973 0.000 1.302 206 A HN 1.391 nan 8.150 nan 0.000 0.409 207 G N -1.071 107.744 108.800 0.025 0.000 2.320 207 G HA2 0.493 4.626 3.960 0.288 0.000 0.274 207 G HA3 0.493 4.626 3.960 0.288 0.000 0.274 207 G C -0.838 174.268 174.900 0.343 0.000 1.324 207 G CA 0.069 45.277 45.100 0.181 0.000 0.957 207 G HN 1.278 nan 8.290 nan 0.000 0.481 208 T N 0.319 115.037 114.554 0.273 0.000 2.807 208 T HA 0.829 5.352 4.350 0.288 0.000 0.279 208 T C 0.610 175.404 174.700 0.156 0.000 0.993 208 T CA 0.743 62.974 62.100 0.218 0.000 0.970 208 T CB 1.337 70.293 68.868 0.147 0.000 0.950 208 T HN 2.079 nan 8.240 nan 0.000 0.441 209 G N 1.239 110.075 108.800 0.060 0.000 2.593 209 G HA2 0.653 4.786 3.960 0.288 0.000 0.103 209 G HA3 0.653 4.786 3.960 0.288 0.000 0.103 209 G C -0.660 173.929 174.900 -0.519 0.000 1.103 209 G CA 0.040 45.039 45.100 -0.169 0.000 1.109 209 G HN 1.049 nan 8.290 nan 0.000 0.516 210 G N -1.994 106.201 108.800 -1.009 0.000 2.523 210 G HA2 0.865 4.998 3.960 0.288 0.000 0.291 210 G HA3 0.865 4.998 3.960 0.288 0.000 0.291 210 G C -0.358 173.610 174.900 -1.554 0.000 1.450 210 G CA 0.829 44.948 45.100 -1.635 0.000 0.790 210 G HN 2.143 nan 8.290 nan 0.000 0.496 211 G N -1.347 106.414 108.800 -1.731 0.000 2.341 211 G HA2 0.611 4.744 3.960 0.288 0.000 0.299 211 G HA3 0.611 4.744 3.960 0.288 0.000 0.299 211 G C -1.987 172.590 174.900 -0.537 0.000 1.274 211 G CA -0.031 44.577 45.100 -0.820 0.000 0.853 211 G HN 1.373 nan 8.290 nan 0.000 0.493 212 I N -0.620 119.865 120.570 -0.142 0.000 2.619 212 I HA 0.712 5.055 4.170 0.288 0.000 0.292 212 I C -1.585 174.564 176.117 0.053 0.000 1.100 212 I CA -1.064 60.272 61.300 0.059 0.000 1.043 212 I CB 1.891 40.010 38.000 0.197 0.000 1.239 212 I HN 0.511 nan 8.210 nan 0.000 0.420 213 Y N 4.335 124.803 120.300 0.279 0.000 2.487 213 Y HA 0.399 5.123 4.550 0.290 0.000 0.337 213 Y C -0.068 175.891 175.900 0.099 0.000 1.076 213 Y CA -0.750 57.449 58.100 0.164 0.000 1.115 213 Y CB 1.012 39.546 38.460 0.123 0.000 1.235 213 Y HN 0.553 nan 8.280 nan 0.000 0.468 214 D N 0.657 121.181 120.400 0.206 0.000 2.828 214 D HA -0.135 4.677 4.640 0.288 0.000 0.241 214 D C -1.211 175.080 176.300 -0.017 0.000 1.142 214 D CA 0.344 54.380 54.000 0.060 0.000 0.755 214 D CB -1.164 39.659 40.800 0.039 0.000 1.014 214 D HN 0.156 nan 8.370 nan 0.000 0.420 215 V N 1.222 121.065 119.914 -0.119 0.000 2.334 215 V HA 0.114 4.407 4.120 0.288 0.000 0.267 215 V C 0.698 176.421 176.094 -0.618 0.000 1.040 215 V CA -0.412 61.648 62.300 -0.400 0.000 0.866 215 V CB 1.344 32.907 31.823 -0.434 0.000 1.019 215 V HN 0.052 nan 8.190 nan 0.000 0.468 216 K N 5.009 125.112 120.400 -0.494 0.000 2.258 216 K HA 0.398 4.891 4.320 0.288 0.000 0.284 216 K C -0.928 175.446 176.600 -0.377 0.000 1.051 216 K CA 0.204 56.286 56.287 -0.340 0.000 0.923 216 K CB 0.615 33.028 32.500 -0.144 0.000 1.046 216 K HN 0.577 nan 8.250 nan 0.000 0.474 217 W N 2.516 123.819 121.300 0.005 0.000 2.627 217 W HA 0.230 5.062 4.660 0.286 0.000 0.339 217 W C 0.775 177.298 176.519 0.006 0.000 1.058 217 W CA -0.901 56.442 57.345 -0.003 0.000 1.223 217 W CB 0.832 30.304 29.460 0.019 0.000 1.389 217 W HN 0.819 nan 8.180 nan 0.000 0.541 218 N N 0.889 119.735 118.700 0.243 0.000 2.588 218 N HA -0.383 4.530 4.740 0.288 0.000 0.245 218 N C -0.372 175.197 175.510 0.098 0.000 1.211 218 N CA 1.494 54.626 53.050 0.137 0.000 0.760 218 N CB -1.416 37.140 38.487 0.114 0.000 1.160 218 N HN 0.759 nan 8.380 nan 0.000 0.569 219 D N -1.899 118.555 120.400 0.089 0.000 2.723 219 D HA -0.140 4.673 4.640 0.288 0.000 0.236 219 D C 0.903 177.238 176.300 0.059 0.000 1.138 219 D CA 1.474 55.507 54.000 0.055 0.000 0.676 219 D CB -1.619 39.204 40.800 0.039 0.000 1.069 219 D HN 0.873 nan 8.370 nan 0.000 0.430 220 G N -0.741 108.110 108.800 0.085 0.000 4.260 220 G HA2 0.232 4.365 3.960 0.288 0.000 0.204 220 G HA3 0.232 4.365 3.960 0.288 0.000 0.204 220 G C -0.315 174.657 174.900 0.119 0.000 0.952 220 G CA -0.156 44.993 45.100 0.083 0.000 0.815 220 G HN 0.237 nan 8.290 nan 0.000 0.465 221 L N 2.530 123.854 121.223 0.168 0.000 2.504 221 L HA 0.577 5.090 4.340 0.288 0.000 0.265 221 L C -0.668 176.371 176.870 0.281 0.000 0.975 221 L CA -0.478 54.513 54.840 0.250 0.000 0.864 221 L CB 1.026 43.261 42.059 0.293 0.000 1.212 221 L HN 0.341 nan 8.230 nan 0.000 0.416 222 R N 2.558 123.198 120.500 0.233 0.000 2.540 222 R HA 0.845 5.358 4.340 0.288 0.000 0.287 222 R C -0.591 175.863 176.300 0.257 0.000 0.980 222 R CA -0.757 55.428 56.100 0.143 0.000 0.966 222 R CB 1.862 32.198 30.300 0.060 0.000 1.106 222 R HN 0.466 nan 8.270 nan 0.000 0.480 223 S N 1.032 116.787 115.700 0.091 0.000 2.569 223 S HA 0.478 5.121 4.470 0.288 0.000 0.280 223 S C -1.182 173.248 174.600 -0.283 0.000 1.111 223 S CA -1.019 57.129 58.200 -0.087 0.000 0.887 223 S CB 1.708 64.870 63.200 -0.063 0.000 1.095 223 S HN 0.573 nan 8.310 nan 0.000 0.476 224 N N 0.772 119.190 118.700 -0.469 0.000 2.284 224 N HA 0.684 5.597 4.740 0.288 0.000 0.300 224 N C -1.707 173.433 175.510 -0.618 0.000 1.047 224 N CA -0.383 52.509 53.050 -0.263 0.000 0.821 224 N CB 1.058 39.615 38.487 0.117 0.000 1.337 224 N HN 0.399 nan 8.380 nan 0.000 0.482 225 F N 0.159 120.143 119.950 0.057 0.000 2.556 225 F HA 0.646 5.348 4.527 0.291 0.000 0.314 225 F C 0.355 176.158 175.800 0.005 0.000 1.106 225 F CA -0.596 57.429 58.000 0.042 0.000 0.911 225 F CB 1.978 41.016 39.000 0.063 0.000 1.190 225 F HN 0.464 nan 8.300 nan 0.000 0.448 226 S N 1.956 117.774 115.700 0.196 0.000 2.587 226 S HA 0.784 5.427 4.470 0.288 0.000 0.269 226 S C -2.201 172.440 174.600 0.068 0.000 1.154 226 S CA -0.853 57.391 58.200 0.073 0.000 0.824 226 S CB 1.907 65.227 63.200 0.199 0.000 1.118 226 S HN 0.743 nan 8.310 nan 0.000 0.462 227 L N 1.570 122.746 121.223 -0.080 0.000 2.372 227 L HA 0.734 5.247 4.340 0.288 0.000 0.274 227 L C -2.175 174.675 176.870 -0.033 0.000 0.988 227 L CA -0.288 54.547 54.840 -0.009 0.000 0.833 227 L CB 0.959 42.970 42.059 -0.080 0.000 1.236 227 L HN 0.820 nan 8.230 nan 0.000 0.410 228 Y N 3.063 123.436 120.300 0.121 0.000 2.364 228 Y HA 0.756 5.479 4.550 0.288 0.000 0.340 228 Y C 0.710 176.676 175.900 0.110 0.000 0.975 228 Y CA -0.418 57.756 58.100 0.124 0.000 1.089 228 Y CB 2.462 40.964 38.460 0.071 0.000 1.192 228 Y HN 0.722 nan 8.280 nan 0.000 0.454 229 G N 3.561 112.503 108.800 0.237 0.000 2.416 229 G HA2 0.787 4.920 3.960 0.288 0.000 0.329 229 G HA3 0.787 4.920 3.960 0.288 0.000 0.329 229 G C -0.855 173.961 174.900 -0.140 0.000 1.173 229 G CA -0.747 44.324 45.100 -0.048 0.000 0.929 229 G HN 0.605 nan 8.290 nan 0.000 0.475 230 R N 0.169 120.460 120.500 -0.348 0.000 2.987 230 R HA 0.464 4.976 4.340 0.288 0.000 0.248 230 R C -1.137 174.906 176.300 -0.427 0.000 1.264 230 R CA -0.977 54.933 56.100 -0.316 0.000 1.026 230 R CB 1.872 31.973 30.300 -0.332 0.000 1.286 230 R HN 0.589 nan 8.270 nan 0.000 0.483 231 N N -0.462 118.024 118.700 -0.357 0.000 2.225 231 N HA 0.466 5.379 4.740 0.288 0.000 0.298 231 N C -1.776 173.608 175.510 -0.209 0.000 1.076 231 N CA -0.408 52.470 53.050 -0.286 0.000 0.792 231 N CB 1.535 39.954 38.487 -0.112 0.000 1.498 231 N HN 0.159 nan 8.380 nan 0.000 0.474 232 F N 1.065 120.986 119.950 -0.049 0.000 2.508 232 F HA 0.786 5.486 4.527 0.287 0.000 0.325 232 F C 1.093 176.879 175.800 -0.024 0.000 1.090 232 F CA -0.493 57.487 58.000 -0.034 0.000 0.945 232 F CB 1.435 40.417 39.000 -0.031 0.000 1.156 232 F HN 0.633 nan 8.300 nan 0.000 0.463 233 G N 2.118 111.030 108.800 0.187 0.000 2.660 233 G HA2 -0.151 3.982 3.960 0.288 0.000 0.215 233 G HA3 -0.151 3.982 3.960 0.288 0.000 0.215 233 G C -1.184 173.752 174.900 0.059 0.000 1.345 233 G CA -0.815 44.338 45.100 0.089 0.000 0.877 233 G HN 0.750 nan 8.290 nan 0.000 0.549 234 D N -0.312 120.111 120.400 0.037 0.000 2.325 234 D HA 0.388 5.201 4.640 0.288 0.000 0.251 234 D C 1.569 177.884 176.300 0.026 0.000 1.196 234 D CA -0.352 53.663 54.000 0.026 0.000 0.866 234 D CB 1.000 41.809 40.800 0.016 0.000 1.101 234 D HN 0.531 nan 8.370 nan 0.000 0.476 235 I N 3.536 124.120 120.570 0.023 0.000 2.423 235 I HA -0.205 4.138 4.170 0.288 0.000 0.254 235 I C 1.302 177.429 176.117 0.018 0.000 1.151 235 I CA 1.417 62.728 61.300 0.019 0.000 1.421 235 I CB 0.101 38.111 38.000 0.017 0.000 1.079 235 I HN 0.417 nan 8.210 nan 0.000 0.431 236 D N -0.190 120.220 120.400 0.017 0.000 2.194 236 D HA -0.092 4.721 4.640 0.288 0.000 0.204 236 D C 0.588 176.896 176.300 0.014 0.000 0.964 236 D CA 0.647 54.656 54.000 0.015 0.000 0.846 236 D CB -0.163 40.645 40.800 0.013 0.000 0.962 236 D HN 0.341 nan 8.370 nan 0.000 0.490 237 D N 0.629 121.038 120.400 0.015 0.000 2.393 237 D HA 0.027 4.840 4.640 0.288 0.000 0.232 237 D C 1.266 177.577 176.300 0.018 0.000 1.192 237 D CA -0.100 53.909 54.000 0.015 0.000 0.882 237 D CB 0.922 41.730 40.800 0.014 0.000 1.038 237 D HN -0.109 nan 8.370 nan 0.000 0.499 238 S N 1.682 117.392 115.700 0.017 0.000 2.419 238 S HA -0.210 4.432 4.470 0.288 0.000 0.235 238 S C 1.763 176.376 174.600 0.021 0.000 1.019 238 S CA 1.194 59.406 58.200 0.019 0.000 0.982 238 S CB -0.252 62.958 63.200 0.017 0.000 0.789 238 S HN 0.411 nan 8.310 nan 0.000 0.490 239 S N 0.947 116.658 115.700 0.019 0.000 2.528 239 S HA 0.169 4.812 4.470 0.288 0.000 0.219 239 S C 1.063 175.676 174.600 0.023 0.000 0.985 239 S CA 0.376 58.588 58.200 0.020 0.000 0.914 239 S CB -0.452 62.757 63.200 0.015 0.000 0.776 239 S HN 0.506 nan 8.310 nan 0.000 0.526 240 N N 1.134 119.848 118.700 0.024 0.000 2.416 240 N HA 0.289 5.202 4.740 0.288 0.000 0.267 240 N C -1.178 174.357 175.510 0.041 0.000 1.294 240 N CA -0.176 52.891 53.050 0.028 0.000 0.891 240 N CB 0.960 39.458 38.487 0.019 0.000 1.238 240 N HN 0.255 nan 8.380 nan 0.000 0.508 241 S N -0.322 115.405 115.700 0.044 0.000 2.557 241 S HA 0.715 5.358 4.470 0.288 0.000 0.291 241 S C -1.433 173.199 174.600 0.053 0.000 1.116 241 S CA -0.405 57.825 58.200 0.049 0.000 0.992 241 S CB 0.973 64.191 63.200 0.031 0.000 1.028 241 S HN -0.081 nan 8.310 nan 0.000 0.484 242 V N 4.856 124.811 119.914 0.068 0.000 2.841 242 V HA 0.479 4.772 4.120 0.288 0.000 0.310 242 V C -0.816 175.240 176.094 -0.065 0.000 1.090 242 V CA -0.707 61.624 62.300 0.051 0.000 0.930 242 V CB 2.306 34.212 31.823 0.138 0.000 1.014 242 V HN 0.912 nan 8.190 nan 0.000 0.425 243 Q N 3.265 122.991 119.800 -0.123 0.000 2.257 243 Q HA 0.401 4.914 4.340 0.288 0.000 0.255 243 Q C -0.405 175.330 176.000 -0.442 0.000 0.920 243 Q CA -0.161 55.442 55.803 -0.334 0.000 0.927 243 Q CB 1.547 30.099 28.738 -0.309 0.000 1.229 243 Q HN 0.701 nan 8.270 nan 0.000 0.433 244 N N 2.403 120.702 118.700 -0.669 0.000 2.392 244 N HA 0.266 5.179 4.740 0.288 0.000 0.283 244 N C -1.640 173.528 175.510 -0.570 0.000 1.003 244 N CA -0.261 52.465 53.050 -0.540 0.000 0.892 244 N CB 0.799 38.814 38.487 -0.787 0.000 1.193 244 N HN 0.399 nan 8.380 nan 0.000 0.487 245 Y N 2.718 122.978 120.300 -0.067 0.000 2.387 245 Y HA 0.518 5.241 4.550 0.288 0.000 0.336 245 Y C -0.023 175.876 175.900 -0.002 0.000 1.067 245 Y CA -0.565 57.519 58.100 -0.027 0.000 1.114 245 Y CB 1.476 39.928 38.460 -0.013 0.000 1.208 245 Y HN 0.353 nan 8.280 nan 0.000 0.458 246 I N 4.077 124.769 120.570 0.202 0.000 2.447 246 I HA 0.327 4.670 4.170 0.288 0.000 0.287 246 I C -1.083 175.133 176.117 0.166 0.000 1.023 246 I CA -0.376 61.008 61.300 0.140 0.000 1.083 246 I CB 1.503 39.551 38.000 0.080 0.000 1.245 246 I HN 0.346 nan 8.210 nan 0.000 0.434 247 L N 5.398 126.699 121.223 0.129 0.000 2.282 247 L HA 0.636 5.148 4.340 0.288 0.000 0.288 247 L C -0.072 176.877 176.870 0.132 0.000 1.033 247 L CA -0.185 54.730 54.840 0.125 0.000 0.807 247 L CB 1.849 43.967 42.059 0.097 0.000 1.209 247 L HN 0.656 nan 8.230 nan 0.000 0.423 248 T N 4.670 119.318 114.554 0.157 0.000 2.912 248 T HA 0.670 5.193 4.350 0.288 0.000 0.299 248 T C -0.744 174.038 174.700 0.137 0.000 1.052 248 T CA -0.776 61.405 62.100 0.135 0.000 0.996 248 T CB 1.471 70.404 68.868 0.108 0.000 1.070 248 T HN 0.557 nan 8.240 nan 0.000 0.465 249 M N 3.388 123.027 119.600 0.066 0.000 2.197 249 M HA 0.557 5.210 4.480 0.288 0.000 0.301 249 M C -1.116 174.981 176.300 -0.338 0.000 0.987 249 M CA -0.672 54.557 55.300 -0.118 0.000 0.921 249 M CB 1.524 34.196 32.600 0.119 0.000 1.569 249 M HN 0.573 nan 8.290 nan 0.000 0.431 250 N N 2.286 120.683 118.700 -0.506 0.000 2.479 250 N HA 0.437 5.350 4.740 0.288 0.000 0.261 250 N C -1.721 173.440 175.510 -0.583 0.000 0.979 250 N CA -0.534 52.274 53.050 -0.403 0.000 0.930 250 N CB 1.074 39.492 38.487 -0.115 0.000 1.172 250 N HN 0.790 nan 8.380 nan 0.000 0.499 251 H N 2.099 120.980 119.070 -0.314 0.000 2.469 251 H HA 0.395 5.123 4.556 0.287 0.000 0.342 251 H C -1.108 173.989 175.328 -0.386 0.000 1.115 251 H CA -0.381 55.550 56.048 -0.194 0.000 1.204 251 H CB 1.139 30.874 29.762 -0.045 0.000 1.492 251 H HN 0.348 nan 8.280 nan 0.000 0.499 252 F N 1.188 121.232 119.950 0.156 0.000 2.518 252 F HA 0.591 5.288 4.527 0.284 0.000 0.323 252 F C -0.263 175.589 175.800 0.087 0.000 1.129 252 F CA -0.828 57.222 58.000 0.084 0.000 0.920 252 F CB 1.848 40.852 39.000 0.006 0.000 1.160 252 F HN 0.592 nan 8.300 nan 0.000 0.440 253 A N 3.163 126.122 122.820 0.231 0.000 2.763 253 A HA 0.684 5.177 4.320 0.288 0.000 0.325 253 A C 0.471 178.131 177.584 0.127 0.000 1.209 253 A CA -0.041 52.088 52.037 0.153 0.000 0.764 253 A CB -0.053 19.011 19.000 0.107 0.000 1.120 253 A HN 1.410 nan 8.150 nan 0.000 0.463 254 G N 3.165 112.034 108.800 0.114 0.000 2.536 254 G HA2 -0.258 3.875 3.960 0.288 0.000 0.280 254 G HA3 -0.258 3.875 3.960 0.288 0.000 0.280 254 G C -0.765 174.194 174.900 0.097 0.000 1.152 254 G CA 0.323 45.471 45.100 0.080 0.000 0.970 254 G HN 0.823 nan 8.290 nan 0.000 0.549 255 P HA 0.339 nan 4.420 nan 0.000 0.249 255 P C 0.458 177.872 177.300 0.191 0.000 1.229 255 P CA 0.318 63.493 63.100 0.125 0.000 0.788 255 P CB 0.229 31.977 31.700 0.080 0.000 1.072 256 L N 0.590 121.911 121.223 0.163 0.000 2.307 256 L HA 0.414 4.926 4.340 0.288 0.000 0.282 256 L C -0.097 176.868 176.870 0.159 0.000 1.051 256 L CA -0.304 54.625 54.840 0.148 0.000 0.804 256 L CB 1.342 43.456 42.059 0.092 0.000 1.197 256 L HN -0.137 nan 8.230 nan 0.000 0.431 257 Q N 5.142 125.012 119.800 0.117 0.000 2.372 257 Q HA 0.560 5.073 4.340 0.288 0.000 0.273 257 Q C -1.632 174.341 176.000 -0.045 0.000 1.078 257 Q CA -0.695 55.077 55.803 -0.052 0.000 0.806 257 Q CB 1.984 30.734 28.738 0.020 0.000 1.332 257 Q HN 0.750 nan 8.270 nan 0.000 0.435 258 M N 5.440 124.970 119.600 -0.116 0.000 2.090 258 M HA 0.378 5.031 4.480 0.288 0.000 0.277 258 M C -2.015 174.272 176.300 -0.021 0.000 0.935 258 M CA -0.333 54.960 55.300 -0.012 0.000 0.966 258 M CB 1.605 34.232 32.600 0.044 0.000 1.635 258 M HN 0.808 nan 8.290 nan 0.000 0.446 259 M N 5.526 125.128 119.600 0.002 0.000 2.268 259 M HA 0.657 5.310 4.480 0.288 0.000 0.344 259 M C -1.933 174.418 176.300 0.085 0.000 1.106 259 M CA -0.591 54.719 55.300 0.016 0.000 1.010 259 M CB 1.423 34.049 32.600 0.044 0.000 1.649 259 M HN 0.515 nan 8.290 nan 0.000 0.443 260 V N 3.616 123.583 119.914 0.090 0.000 2.577 260 V HA 0.566 4.859 4.120 0.288 0.000 0.303 260 V C -0.749 175.417 176.094 0.119 0.000 1.042 260 V CA -0.592 61.779 62.300 0.118 0.000 0.872 260 V CB 1.987 33.885 31.823 0.124 0.000 0.998 260 V HN 0.936 nan 8.190 nan 0.000 0.423 261 S N 2.292 118.074 115.700 0.136 0.000 2.526 261 S HA 0.843 5.486 4.470 0.288 0.000 0.293 261 S C 0.085 174.749 174.600 0.106 0.000 1.092 261 S CA -0.612 57.653 58.200 0.109 0.000 0.980 261 S CB 2.100 65.337 63.200 0.062 0.000 1.048 261 S HN 1.098 nan 8.310 nan 0.000 0.483 262 G N 2.077 110.933 108.800 0.093 0.000 2.478 262 G HA2 0.677 4.810 3.960 0.288 0.000 0.317 262 G HA3 0.677 4.810 3.960 0.288 0.000 0.317 262 G C -0.860 174.089 174.900 0.082 0.000 1.259 262 G CA -0.747 44.405 45.100 0.086 0.000 0.933 262 G HN 0.635 nan 8.290 nan 0.000 0.478 263 L N 0.472 121.741 121.223 0.077 0.000 2.341 263 L HA 0.909 5.422 4.340 0.288 0.000 0.267 263 L C -0.256 176.666 176.870 0.087 0.000 1.009 263 L CA -1.382 53.504 54.840 0.076 0.000 0.819 263 L CB 2.489 44.582 42.059 0.056 0.000 1.323 263 L HN 0.563 nan 8.230 nan 0.000 0.425 264 R N 1.581 122.139 120.500 0.098 0.000 2.523 264 R HA 0.704 5.217 4.340 0.288 0.000 0.278 264 R C -1.948 174.414 176.300 0.105 0.000 1.150 264 R CA -0.291 55.873 56.100 0.107 0.000 0.987 264 R CB 2.101 32.467 30.300 0.109 0.000 1.232 264 R HN 0.951 nan 8.270 nan 0.000 0.424 265 A N 5.139 128.027 122.820 0.115 0.000 2.483 265 A HA 0.281 4.774 4.320 0.288 0.000 0.308 265 A C -0.610 177.045 177.584 0.118 0.000 1.291 265 A CA -0.703 51.399 52.037 0.108 0.000 0.774 265 A CB 0.742 19.873 19.000 0.219 0.000 1.134 265 A HN 0.739 nan 8.150 nan 0.000 0.471 266 K N 2.335 122.795 120.400 0.100 0.000 2.484 266 K HA 0.064 4.557 4.320 0.288 0.000 0.280 266 K C -0.558 176.088 176.600 0.078 0.000 1.013 266 K CA 0.537 56.874 56.287 0.084 0.000 1.029 266 K CB 0.116 32.664 32.500 0.080 0.000 0.902 266 K HN 0.681 nan 8.250 nan 0.000 0.481 267 D N 2.132 122.571 120.400 0.065 0.000 2.772 267 D HA -0.220 4.593 4.640 0.288 0.000 0.233 267 D C 0.452 176.790 176.300 0.063 0.000 1.143 267 D CA 0.988 55.021 54.000 0.055 0.000 0.700 267 D CB -1.184 39.644 40.800 0.047 0.000 1.076 267 D HN 0.745 nan 8.370 nan 0.000 0.430 268 N N 1.340 120.088 118.700 0.079 0.000 2.188 268 N HA -0.159 4.754 4.740 0.288 0.000 0.184 268 N C 1.116 176.645 175.510 0.032 0.000 1.018 268 N CA 1.912 55.013 53.050 0.085 0.000 0.858 268 N CB 0.072 38.622 38.487 0.105 0.000 0.989 268 N HN 0.354 nan 8.380 nan 0.000 0.426 269 D N -0.467 119.947 120.400 0.023 0.000 2.378 269 D HA -0.101 4.712 4.640 0.288 0.000 0.222 269 D C 0.413 176.722 176.300 0.014 0.000 0.980 269 D CA 0.790 54.796 54.000 0.010 0.000 0.907 269 D CB -0.469 40.337 40.800 0.010 0.000 0.899 269 D HN 0.459 nan 8.370 nan 0.000 0.527 270 E N -0.511 119.703 120.200 0.023 0.000 2.558 270 E HA 0.173 4.696 4.350 0.288 0.000 0.205 270 E C -0.084 176.529 176.600 0.022 0.000 1.006 270 E CA -0.447 55.966 56.400 0.021 0.000 0.961 270 E CB 0.500 30.214 29.700 0.024 0.000 1.044 270 E HN 0.124 nan 8.360 nan 0.000 0.465 271 R N 1.764 122.277 120.500 0.022 0.000 2.370 271 R HA 0.172 4.685 4.340 0.288 0.000 0.309 271 R C -0.200 176.108 176.300 0.013 0.000 1.059 271 R CA 0.360 56.474 56.100 0.023 0.000 0.981 271 R CB 0.597 30.913 30.300 0.026 0.000 0.972 271 R HN -0.100 nan 8.270 nan 0.000 0.437 272 K N 2.757 123.165 120.400 0.013 0.000 2.185 272 K HA 0.091 4.584 4.320 0.288 0.000 0.269 272 K C -0.289 176.315 176.600 0.006 0.000 0.987 272 K CA -0.824 55.468 56.287 0.008 0.000 0.865 272 K CB 1.206 33.711 32.500 0.009 0.000 1.090 272 K HN 0.554 nan 8.250 nan 0.000 0.450 273 D N 0.797 121.197 120.400 0.001 0.000 2.346 273 D HA -0.096 4.717 4.640 0.288 0.000 0.249 273 D C 1.041 177.340 176.300 -0.001 0.000 1.308 273 D CA -0.282 53.716 54.000 -0.002 0.000 0.987 273 D CB 0.335 41.130 40.800 -0.009 0.000 1.114 273 D HN 0.390 nan 8.370 nan 0.000 0.529 274 S N -0.722 114.977 115.700 -0.003 0.000 2.402 274 S HA -0.285 4.358 4.470 0.288 0.000 0.233 274 S C 1.383 175.981 174.600 -0.002 0.000 1.030 274 S CA 1.227 59.425 58.200 -0.002 0.000 1.003 274 S CB -0.863 62.335 63.200 -0.004 0.000 0.813 274 S HN 0.548 nan 8.310 nan 0.000 0.477 275 N N 1.507 120.204 118.700 -0.004 0.000 2.062 275 N HA 0.106 5.019 4.740 0.288 0.000 0.191 275 N C 1.430 176.939 175.510 -0.002 0.000 1.042 275 N CA 1.231 54.279 53.050 -0.004 0.000 0.845 275 N CB -0.251 38.232 38.487 -0.007 0.000 1.024 275 N HN 0.665 nan 8.380 nan 0.000 0.424 276 G N -0.164 108.635 108.800 -0.001 0.000 2.870 276 G HA2 -0.110 4.023 3.960 0.288 0.000 0.216 276 G HA3 -0.110 4.023 3.960 0.288 0.000 0.216 276 G C -0.397 174.504 174.900 0.001 0.000 0.973 276 G CA -0.588 44.513 45.100 0.001 0.000 0.807 276 G HN 0.131 nan 8.290 nan 0.000 0.573 277 N N 0.553 119.253 118.700 -0.001 0.000 2.463 277 N HA 0.485 5.398 4.740 0.288 0.000 0.270 277 N C 0.270 175.780 175.510 0.000 0.000 1.205 277 N CA -0.285 52.765 53.050 -0.001 0.000 0.974 277 N CB 1.175 39.660 38.487 -0.004 0.000 1.197 277 N HN 0.143 nan 8.380 nan 0.000 0.504 278 L N 1.314 122.538 121.223 0.002 0.000 2.410 278 L HA 0.084 4.597 4.340 0.288 0.000 0.273 278 L C 1.644 178.513 176.870 -0.000 0.000 1.152 278 L CA -0.324 54.518 54.840 0.003 0.000 0.855 278 L CB 0.592 42.654 42.059 0.005 0.000 1.129 278 L HN 0.655 nan 8.230 nan 0.000 0.463 279 A N 3.328 126.146 122.820 -0.002 0.000 1.969 279 A HA -0.082 4.411 4.320 0.288 0.000 0.218 279 A C 2.019 179.600 177.584 -0.005 0.000 1.169 279 A CA 1.385 53.417 52.037 -0.008 0.000 0.635 279 A CB 0.006 19.000 19.000 -0.011 0.000 0.810 279 A HN 0.793 nan 8.150 nan 0.000 0.445 280 K N -4.647 115.753 120.400 -0.001 0.000 2.755 280 K HA 0.311 4.804 4.320 0.288 0.000 0.214 280 K C 1.382 177.989 176.600 0.011 0.000 1.572 280 K CA 1.092 57.385 56.287 0.009 0.000 1.020 280 K CB 0.257 32.756 32.500 -0.002 0.000 1.905 280 K HN 0.656 nan 8.250 nan 0.000 0.467 281 G N 2.088 110.891 108.800 0.005 0.000 2.527 281 G HA2 -0.269 3.864 3.960 0.288 0.000 0.218 281 G HA3 -0.269 3.864 3.960 0.288 0.000 0.218 281 G C 0.261 175.165 174.900 0.006 0.000 1.177 281 G CA 0.817 45.922 45.100 0.008 0.000 0.695 281 G HN 0.460 nan 8.290 nan 0.000 0.517 282 D N 1.739 122.143 120.400 0.007 0.000 2.424 282 D HA 0.626 5.439 4.640 0.288 0.000 0.220 282 D C 1.036 177.328 176.300 -0.013 0.000 1.150 282 D CA 0.825 54.826 54.000 0.001 0.000 0.831 282 D CB -0.199 40.605 40.800 0.007 0.000 0.981 282 D HN 1.027 nan 8.370 nan 0.000 0.500 283 A N 0.405 123.213 122.820 -0.019 0.000 2.386 283 A HA 0.585 5.078 4.320 0.288 0.000 0.248 283 A C 0.608 178.167 177.584 -0.041 0.000 1.082 283 A CA -0.086 51.923 52.037 -0.045 0.000 0.789 283 A CB 0.367 19.327 19.000 -0.067 0.000 1.025 283 A HN 0.395 nan 8.150 nan 0.000 0.490 284 A N 1.070 123.854 122.820 -0.060 0.000 2.322 284 A HA 0.492 4.985 4.320 0.288 0.000 0.269 284 A C 0.573 178.160 177.584 0.004 0.000 1.094 284 A CA -0.539 51.476 52.037 -0.036 0.000 0.807 284 A CB 0.140 19.102 19.000 -0.064 0.000 1.047 284 A HN 0.803 nan 8.150 nan 0.000 0.487 285 N N -0.554 118.164 118.700 0.031 0.000 2.227 285 N HA 0.094 5.007 4.740 0.288 0.000 0.196 285 N C 0.162 175.720 175.510 0.080 0.000 1.142 285 N CA 1.116 54.206 53.050 0.067 0.000 0.887 285 N CB 0.684 39.205 38.487 0.057 0.000 1.022 285 N HN 0.870 nan 8.380 nan 0.000 0.500 286 T N -2.987 111.605 114.554 0.062 0.000 2.812 286 T HA 0.842 5.364 4.350 0.288 0.000 0.294 286 T C -0.101 174.632 174.700 0.056 0.000 1.159 286 T CA -0.792 61.349 62.100 0.068 0.000 1.008 286 T CB 2.496 71.404 68.868 0.066 0.000 1.289 286 T HN 0.052 nan 8.240 nan 0.000 0.514 287 G N -0.762 108.077 108.800 0.064 0.000 2.523 287 G HA2 0.580 4.712 3.960 0.288 0.000 0.291 287 G HA3 0.580 4.712 3.960 0.288 0.000 0.291 287 G C -2.133 172.808 174.900 0.069 0.000 1.450 287 G CA -0.569 44.563 45.100 0.053 0.000 0.790 287 G HN 1.015 nan 8.290 nan 0.000 0.496 288 V N 0.917 120.868 119.914 0.063 0.000 2.808 288 V HA 0.648 4.941 4.120 0.288 0.000 0.308 288 V C -1.098 175.022 176.094 0.044 0.000 1.099 288 V CA -0.773 61.572 62.300 0.075 0.000 0.920 288 V CB 2.044 33.923 31.823 0.093 0.000 1.014 288 V HN 0.979 nan 8.190 nan 0.000 0.425 289 H N 2.708 121.755 119.070 -0.038 0.000 2.717 289 H HA 0.864 5.592 4.556 0.287 0.000 0.366 289 H C -1.020 174.298 175.328 -0.017 0.000 1.132 289 H CA -0.058 55.941 56.048 -0.082 0.000 1.180 289 H CB 2.315 32.031 29.762 -0.076 0.000 1.678 289 H HN 0.875 nan 8.280 nan 0.000 0.537 290 A N 5.040 127.678 122.820 -0.304 0.000 2.515 290 A HA 0.545 5.038 4.320 0.288 0.000 0.298 290 A C -1.944 175.546 177.584 -0.156 0.000 1.059 290 A CA -0.722 51.266 52.037 -0.081 0.000 0.698 290 A CB 2.033 21.036 19.000 0.005 0.000 1.289 290 A HN 0.460 nan 8.150 nan 0.000 0.404 291 L N 2.409 123.639 121.223 0.013 0.000 2.436 291 L HA 0.673 5.185 4.340 0.288 0.000 0.268 291 L C -1.980 174.936 176.870 0.077 0.000 0.974 291 L CA -0.470 54.403 54.840 0.055 0.000 0.826 291 L CB 1.413 43.557 42.059 0.142 0.000 1.291 291 L HN 0.802 nan 8.230 nan 0.000 0.406 292 L N 4.448 125.726 121.223 0.092 0.000 2.343 292 L HA 0.747 5.259 4.340 0.288 0.000 0.278 292 L C -0.081 176.851 176.870 0.103 0.000 0.996 292 L CA -0.344 54.548 54.840 0.088 0.000 0.831 292 L CB 1.758 43.870 42.059 0.089 0.000 1.232 292 L HN 0.857 nan 8.230 nan 0.000 0.413 293 G N 4.531 113.390 108.800 0.099 0.000 2.519 293 G HA2 0.635 4.768 3.960 0.288 0.000 0.307 293 G HA3 0.635 4.768 3.960 0.288 0.000 0.307 293 G C -1.825 173.073 174.900 -0.003 0.000 1.266 293 G CA -0.470 44.665 45.100 0.058 0.000 0.970 293 G HN 0.433 nan 8.290 nan 0.000 0.481 294 L N 1.434 122.576 121.223 -0.135 0.000 2.372 294 L HA 0.427 4.940 4.340 0.288 0.000 0.274 294 L C -1.024 175.685 176.870 -0.269 0.000 0.988 294 L CA -0.865 53.919 54.840 -0.093 0.000 0.833 294 L CB 1.727 43.762 42.059 -0.040 0.000 1.236 294 L HN 0.638 nan 8.230 nan 0.000 0.410 295 H N 2.998 122.036 119.070 -0.053 0.000 2.691 295 H HA 0.357 5.082 4.556 0.282 0.000 0.281 295 H C -0.584 174.692 175.328 -0.086 0.000 1.121 295 H CA -0.657 55.327 56.048 -0.107 0.000 1.254 295 H CB 0.540 30.230 29.762 -0.120 0.000 1.390 295 H HN 0.413 nan 8.280 nan 0.000 0.491 296 N N 1.537 120.209 118.700 -0.047 0.000 2.498 296 N HA 0.038 4.951 4.740 0.288 0.000 0.287 296 N C 0.195 175.686 175.510 -0.031 0.000 1.097 296 N CA -0.382 52.640 53.050 -0.047 0.000 0.973 296 N CB 1.490 39.915 38.487 -0.103 0.000 1.153 296 N HN 0.592 nan 8.380 nan 0.000 0.472 297 D N -0.504 119.897 120.400 0.002 0.000 2.336 297 D HA 0.080 4.893 4.640 0.288 0.000 0.228 297 D C -0.216 176.109 176.300 0.043 0.000 1.120 297 D CA 0.153 54.167 54.000 0.023 0.000 0.839 297 D CB 0.167 40.983 40.800 0.026 0.000 0.932 297 D HN 0.510 nan 8.370 nan 0.000 0.509 298 S N -1.349 114.370 115.700 0.031 0.000 2.685 298 S HA 0.399 5.042 4.470 0.288 0.000 0.282 298 S C -0.634 174.012 174.600 0.076 0.000 1.159 298 S CA -0.991 57.257 58.200 0.079 0.000 0.833 298 S CB 0.828 64.076 63.200 0.079 0.000 1.151 298 S HN -0.026 nan 8.310 nan 0.000 0.485 299 F N 2.662 122.613 119.950 0.003 0.000 2.566 299 F HA 0.397 4.933 4.527 0.015 0.000 0.349 299 F C -0.411 175.448 175.800 0.098 0.000 1.245 299 F CA -0.723 57.274 58.000 -0.005 0.000 1.169 299 F CB -1.346 37.711 39.000 0.096 0.000 1.470 299 F HN 0.670 nan 8.300 nan 0.000 0.634 300 Y N 2.609 122.731 120.300 -0.297 0.000 3.721 300 Y HA -0.247 4.515 4.550 0.353 0.000 0.218 300 Y C 1.587 177.418 175.900 -0.114 0.000 1.188 300 Y CA 0.700 58.632 58.100 -0.279 0.000 1.607 300 Y CB -1.554 36.619 38.460 -0.479 0.000 1.496 300 Y HN 0.904 nan 8.280 nan 0.000 0.626 301 G N -0.583 108.252 108.800 0.059 0.000 2.187 301 G HA2 -0.217 3.916 3.960 0.288 0.000 0.261 301 G HA3 -0.217 3.916 3.960 0.288 0.000 0.261 301 G C 0.231 175.188 174.900 0.095 0.000 1.000 301 G CA 0.689 45.831 45.100 0.071 0.000 0.718 301 G HN 0.942 nan 8.290 nan 0.000 0.519 302 L N -2.718 118.591 121.223 0.144 0.000 3.333 302 L HA 0.731 5.243 4.340 0.288 0.000 0.299 302 L C 0.216 177.203 176.870 0.194 0.000 1.256 302 L CA -0.193 54.736 54.840 0.148 0.000 1.037 302 L CB -0.252 41.883 42.059 0.127 0.000 1.423 302 L HN 0.419 nan 8.230 nan 0.000 0.605 303 R N -0.845 119.794 120.500 0.231 0.000 2.828 303 R HA 0.301 4.814 4.340 0.288 0.000 0.280 303 R C -1.583 174.842 176.300 0.208 0.000 1.020 303 R CA -0.617 55.611 56.100 0.213 0.000 0.855 303 R CB 0.983 31.441 30.300 0.263 0.000 1.278 303 R HN 0.001 nan 8.270 nan 0.000 0.495 304 D N 0.433 120.915 120.400 0.136 0.000 2.414 304 D HA 0.478 5.291 4.640 0.288 0.000 0.242 304 D C 0.657 177.048 176.300 0.151 0.000 1.129 304 D CA 1.821 55.895 54.000 0.122 0.000 0.885 304 D CB 1.521 42.371 40.800 0.083 0.000 1.198 304 D HN 0.776 nan 8.370 nan 0.000 0.437 305 G N 0.147 109.044 108.800 0.161 0.000 2.295 305 G HA2 0.339 4.472 3.960 0.288 0.000 0.155 305 G HA3 0.339 4.472 3.960 0.288 0.000 0.155 305 G C -1.145 173.864 174.900 0.181 0.000 1.307 305 G CA 0.083 45.299 45.100 0.194 0.000 1.140 305 G HN 0.985 nan 8.290 nan 0.000 0.470 306 S N -1.401 114.419 115.700 0.201 0.000 2.588 306 S HA 0.960 5.603 4.470 0.288 0.000 0.269 306 S C -0.603 173.946 174.600 -0.084 0.000 1.157 306 S CA 0.659 58.905 58.200 0.077 0.000 0.824 306 S CB 1.510 64.787 63.200 0.128 0.000 1.126 306 S HN 2.608 nan 8.310 nan 0.000 0.464 307 S N -0.046 115.470 115.700 -0.306 0.000 2.578 307 S HA 0.764 5.407 4.470 0.288 0.000 0.272 307 S C -2.032 172.221 174.600 -0.579 0.000 1.145 307 S CA -1.114 56.678 58.200 -0.680 0.000 0.835 307 S CB 1.370 63.818 63.200 -1.253 0.000 1.104 307 S HN 0.924 nan 8.310 nan 0.000 0.458 308 K N 0.532 120.530 120.400 -0.669 0.000 2.525 308 K HA 0.701 5.194 4.320 0.288 0.000 0.254 308 K C -1.633 174.861 176.600 -0.177 0.000 0.934 308 K CA -0.655 55.388 56.287 -0.406 0.000 0.802 308 K CB 2.505 34.827 32.500 -0.297 0.000 1.295 308 K HN 0.699 nan 8.250 nan 0.000 0.433 309 T N 1.216 115.717 114.554 -0.089 0.000 2.879 309 T HA 0.638 5.161 4.350 0.288 0.000 0.290 309 T C -1.347 173.393 174.700 0.067 0.000 0.993 309 T CA -0.677 61.458 62.100 0.057 0.000 0.975 309 T CB 1.563 70.483 68.868 0.088 0.000 0.981 309 T HN 0.653 nan 8.240 nan 0.000 0.439 310 A N 2.882 125.787 122.820 0.143 0.000 2.386 310 A HA 0.870 5.363 4.320 0.288 0.000 0.311 310 A C -1.492 176.177 177.584 0.142 0.000 1.068 310 A CA -0.703 51.429 52.037 0.159 0.000 0.743 310 A CB 1.341 20.486 19.000 0.243 0.000 1.258 310 A HN 0.680 nan 8.150 nan 0.000 0.429 311 L N 2.674 123.980 121.223 0.138 0.000 2.319 311 L HA 0.717 5.230 4.340 0.288 0.000 0.281 311 L C -1.534 175.417 176.870 0.135 0.000 1.005 311 L CA -0.319 54.621 54.840 0.167 0.000 0.828 311 L CB 0.930 43.105 42.059 0.192 0.000 1.227 311 L HN 0.563 nan 8.230 nan 0.000 0.415 312 L N 5.954 127.238 121.223 0.102 0.000 2.325 312 L HA 0.591 5.104 4.340 0.288 0.000 0.278 312 L C -1.043 175.728 176.870 -0.166 0.000 1.023 312 L CA -0.464 54.343 54.840 -0.056 0.000 0.811 312 L CB 1.560 43.575 42.059 -0.073 0.000 1.249 312 L HN 0.556 nan 8.230 nan 0.000 0.431 313 Y N 0.864 120.831 120.300 -0.556 0.000 2.504 313 Y HA 0.828 5.550 4.550 0.287 0.000 0.344 313 Y C -0.375 175.135 175.900 -0.650 0.000 1.023 313 Y CA -0.841 56.766 58.100 -0.822 0.000 1.020 313 Y CB 2.372 40.119 38.460 -1.189 0.000 1.282 313 Y HN 0.624 nan 8.280 nan 0.000 0.454 314 G N 4.063 111.874 108.800 -1.650 0.000 2.742 314 G HA2 0.416 4.549 3.960 0.288 0.000 0.296 314 G HA3 0.416 4.549 3.960 0.288 0.000 0.296 314 G C -2.593 171.756 174.900 -0.917 0.000 1.436 314 G CA -0.692 43.785 45.100 -1.038 0.000 0.928 314 G HN 0.820 nan 8.290 nan 0.000 0.520 315 H N -0.008 118.720 119.070 -0.570 0.000 2.806 315 H HA 0.552 5.281 4.556 0.288 0.000 0.367 315 H C 0.799 176.032 175.328 -0.159 0.000 1.136 315 H CA 0.683 56.544 56.048 -0.311 0.000 1.178 315 H CB 1.952 31.623 29.762 -0.152 0.000 1.718 315 H HN 1.579 nan 8.280 nan 0.000 0.540 316 G N 3.079 111.555 108.800 -0.541 0.000 2.556 316 G HA2 -0.341 3.792 3.960 0.288 0.000 0.283 316 G HA3 -0.341 3.792 3.960 0.288 0.000 0.283 316 G C 1.104 175.896 174.900 -0.179 0.000 1.177 316 G CA 0.415 45.335 45.100 -0.299 0.000 0.978 316 G HN 0.581 nan 8.290 nan 0.000 0.554 317 L N 1.901 123.079 121.223 -0.075 0.000 2.265 317 L HA 0.078 4.591 4.340 0.288 0.000 0.215 317 L C 3.021 179.879 176.870 -0.019 0.000 1.117 317 L CA 1.485 56.314 54.840 -0.018 0.000 0.782 317 L CB -0.643 41.463 42.059 0.079 0.000 0.914 317 L HN 0.713 nan 8.230 nan 0.000 0.441 318 G N -0.988 107.789 108.800 -0.039 0.000 2.920 318 G HA2 0.005 4.138 3.960 0.288 0.000 0.208 318 G HA3 0.005 4.138 3.960 0.288 0.000 0.208 318 G C 1.601 176.445 174.900 -0.093 0.000 1.159 318 G CA 0.519 45.609 45.100 -0.016 0.000 0.784 318 G HN 0.417 nan 8.290 nan 0.000 0.535 319 A N 0.319 123.030 122.820 -0.181 0.000 2.172 319 A HA 0.120 4.613 4.320 0.288 0.000 0.216 319 A C 1.318 178.796 177.584 -0.176 0.000 1.154 319 A CA 0.928 52.818 52.037 -0.246 0.000 0.701 319 A CB -0.035 18.788 19.000 -0.295 0.000 0.789 319 A HN 0.300 nan 8.150 nan 0.000 0.465 320 E N 0.506 120.647 120.200 -0.099 0.000 1.993 320 E HA 0.303 4.826 4.350 0.288 0.000 0.271 320 E C 0.769 177.375 176.600 0.010 0.000 1.008 320 E CA 0.035 56.403 56.400 -0.054 0.000 0.814 320 E CB 0.504 30.186 29.700 -0.030 0.000 1.098 320 E HN 0.267 nan 8.360 nan 0.000 0.407 321 V N 2.313 122.242 119.914 0.024 0.000 3.141 321 V HA 0.020 4.313 4.120 0.288 0.000 0.265 321 V C 1.738 177.941 176.094 0.182 0.000 1.126 321 V CA 1.559 63.953 62.300 0.156 0.000 1.141 321 V CB -0.408 31.411 31.823 -0.007 0.000 0.743 321 V HN 0.488 nan 8.190 nan 0.000 0.492 322 K N 1.500 121.935 120.400 0.059 0.000 2.159 322 K HA 0.288 4.781 4.320 0.288 0.000 0.210 322 K C 1.502 178.103 176.600 0.003 0.000 1.026 322 K CA 0.775 57.074 56.287 0.020 0.000 0.959 322 K CB -0.254 32.246 32.500 0.000 0.000 0.890 322 K HN 0.505 nan 8.250 nan 0.000 0.459 323 G N 2.535 111.339 108.800 0.005 0.000 2.915 323 G HA2 0.251 4.384 3.960 0.288 0.000 0.298 323 G HA3 0.251 4.384 3.960 0.288 0.000 0.298 323 G C -0.221 174.656 174.900 -0.038 0.000 0.837 323 G CA -0.450 44.681 45.100 0.052 0.000 1.752 323 G HN 0.264 nan 8.290 nan 0.000 0.526 324 I N 1.381 121.860 120.570 -0.152 0.000 2.828 324 I HA 0.013 4.356 4.170 0.288 0.000 0.292 324 I C 1.583 177.616 176.117 -0.140 0.000 1.206 324 I CA 1.465 62.626 61.300 -0.232 0.000 1.420 324 I CB 0.451 38.203 38.000 -0.414 0.000 1.368 324 I HN 0.648 nan 8.210 nan 0.000 0.556 325 G N 4.299 113.070 108.800 -0.048 0.000 2.153 325 G HA2 -0.330 3.803 3.960 0.288 0.000 0.252 325 G HA3 -0.330 3.803 3.960 0.288 0.000 0.252 325 G C 0.878 175.847 174.900 0.117 0.000 0.994 325 G CA 0.650 45.766 45.100 0.026 0.000 0.698 325 G HN 0.800 nan 8.290 nan 0.000 0.521 326 S N -1.401 114.378 115.700 0.131 0.000 2.517 326 S HA 0.265 4.907 4.470 0.288 0.000 0.214 326 S C 0.429 175.173 174.600 0.241 0.000 0.991 326 S CA 0.782 59.087 58.200 0.176 0.000 0.906 326 S CB 0.556 63.797 63.200 0.068 0.000 0.789 326 S HN 0.320 nan 8.310 nan 0.000 0.513 327 D N 1.113 121.620 120.400 0.177 0.000 2.441 327 D HA 0.490 5.302 4.640 0.288 0.000 0.231 327 D C 0.806 176.928 176.300 -0.296 0.000 1.073 327 D CA -0.310 53.695 54.000 0.008 0.000 0.850 327 D CB 1.252 42.066 40.800 0.023 0.000 1.062 327 D HN 0.258 nan 8.370 nan 0.000 0.524 328 G N 2.156 110.525 108.800 -0.718 0.000 2.985 328 G HA2 0.115 4.248 3.960 0.288 0.000 0.209 328 G HA3 0.115 4.248 3.960 0.288 0.000 0.209 328 G C 1.017 175.579 174.900 -0.563 0.000 1.165 328 G CA 0.414 44.685 45.100 -1.381 0.000 0.776 328 G HN 0.514 nan 8.290 nan 0.000 0.541 329 A N 0.087 122.762 122.820 -0.243 0.000 2.275 329 A HA 0.520 5.013 4.320 0.288 0.000 0.212 329 A C 0.888 178.501 177.584 0.048 0.000 1.201 329 A CA -0.374 51.629 52.037 -0.057 0.000 0.843 329 A CB -0.084 18.912 19.000 -0.005 0.000 0.873 329 A HN 0.280 nan 8.150 nan 0.000 0.492 330 L N 1.284 122.479 121.223 -0.047 0.000 2.453 330 L HA 0.146 4.659 4.340 0.288 0.000 0.272 330 L C 0.727 177.517 176.870 -0.134 0.000 1.182 330 L CA -0.176 54.584 54.840 -0.134 0.000 0.858 330 L CB 0.394 42.340 42.059 -0.189 0.000 1.120 330 L HN 0.345 nan 8.230 nan 0.000 0.474 331 R N 3.570 123.976 120.500 -0.156 0.000 2.637 331 R HA 0.145 4.658 4.340 0.288 0.000 0.269 331 R C -1.555 174.650 176.300 -0.158 0.000 1.089 331 R CA -1.483 54.543 56.100 -0.122 0.000 1.177 331 R CB 0.148 30.384 30.300 -0.106 0.000 1.091 331 R HN 0.348 nan 8.270 nan 0.000 0.540 332 P HA -0.103 nan 4.420 nan 0.000 0.218 332 P C 0.776 177.943 177.300 -0.222 0.000 1.149 332 P CA 1.189 64.218 63.100 -0.119 0.000 0.817 332 P CB 0.208 31.885 31.700 -0.038 0.000 0.785 333 G N -1.137 107.553 108.800 -0.184 0.000 3.141 333 G HA2 0.282 4.414 3.960 0.288 0.000 0.218 333 G HA3 0.282 4.414 3.960 0.288 0.000 0.218 333 G C 0.376 175.095 174.900 -0.300 0.000 1.170 333 G CA 0.047 45.039 45.100 -0.181 0.000 0.769 333 G HN 0.343 nan 8.290 nan 0.000 0.546 334 A N 0.524 123.114 122.820 -0.384 0.000 2.524 334 A HA 0.431 4.924 4.320 0.288 0.000 0.250 334 A C -0.540 176.818 177.584 -0.376 0.000 1.078 334 A CA 0.190 52.028 52.037 -0.331 0.000 0.761 334 A CB 0.220 19.016 19.000 -0.341 0.000 1.012 334 A HN 0.247 nan 8.150 nan 0.000 0.500 335 D N 0.942 121.247 120.400 -0.158 0.000 2.696 335 D HA 0.577 5.389 4.640 0.288 0.000 0.251 335 D C -0.801 175.455 176.300 -0.072 0.000 1.188 335 D CA 0.068 54.055 54.000 -0.021 0.000 0.876 335 D CB 1.332 42.264 40.800 0.220 0.000 1.334 335 D HN 0.421 nan 8.370 nan 0.000 0.540 336 T N 2.817 117.218 114.554 -0.256 0.000 2.893 336 T HA 0.519 5.042 4.350 0.288 0.000 0.293 336 T C -1.225 173.293 174.700 -0.302 0.000 1.027 336 T CA -0.545 61.433 62.100 -0.203 0.000 0.988 336 T CB 0.928 69.663 68.868 -0.221 0.000 1.043 336 T HN 0.261 nan 8.240 nan 0.000 0.461 337 W N 1.912 123.196 121.300 -0.026 0.000 2.683 337 W HA 0.676 5.508 4.660 0.285 0.000 0.329 337 W C 0.066 176.540 176.519 -0.075 0.000 1.037 337 W CA -0.852 56.502 57.345 0.016 0.000 1.232 337 W CB 1.564 31.047 29.460 0.038 0.000 1.390 337 W HN 0.379 nan 8.180 nan 0.000 0.465 338 R N 4.062 124.672 120.500 0.183 0.000 2.673 338 R HA 0.700 5.213 4.340 0.288 0.000 0.281 338 R C -1.822 174.551 176.300 0.121 0.000 0.991 338 R CA -0.840 55.301 56.100 0.068 0.000 0.896 338 R CB 2.066 32.371 30.300 0.009 0.000 1.201 338 R HN 0.743 nan 8.270 nan 0.000 0.457 339 I N 2.974 123.600 120.570 0.093 0.000 2.436 339 I HA 0.592 4.935 4.170 0.288 0.000 0.289 339 I C -1.325 174.875 176.117 0.138 0.000 1.010 339 I CA -0.498 60.873 61.300 0.118 0.000 1.098 339 I CB 1.733 39.793 38.000 0.099 0.000 1.266 339 I HN 0.812 nan 8.210 nan 0.000 0.434 340 A N 5.198 128.112 122.820 0.157 0.000 2.343 340 A HA 0.814 5.307 4.320 0.288 0.000 0.316 340 A C -0.914 176.813 177.584 0.238 0.000 1.104 340 A CA -0.434 51.720 52.037 0.195 0.000 0.768 340 A CB 1.717 20.817 19.000 0.167 0.000 1.213 340 A HN 0.594 nan 8.150 nan 0.000 0.456 341 S N 0.897 116.772 115.700 0.293 0.000 2.543 341 S HA 0.734 5.376 4.470 0.288 0.000 0.273 341 S C -1.495 173.371 174.600 0.443 0.000 1.152 341 S CA -0.421 57.972 58.200 0.322 0.000 0.910 341 S CB 0.962 64.330 63.200 0.280 0.000 1.105 341 S HN 1.650 nan 8.310 nan 0.000 0.465 342 Y N 0.611 121.082 120.300 0.285 0.000 2.638 342 Y HA 0.872 5.611 4.550 0.314 0.000 0.335 342 Y C -0.432 175.562 175.900 0.157 0.000 1.155 342 Y CA -0.590 57.685 58.100 0.292 0.000 1.046 342 Y CB 0.785 39.455 38.460 0.350 0.000 1.303 342 Y HN 0.844 nan 8.280 nan 0.000 0.460 343 G N 0.228 109.183 108.800 0.258 0.000 2.690 343 G HA2 0.561 4.694 3.960 0.288 0.000 0.293 343 G HA3 0.561 4.694 3.960 0.288 0.000 0.293 343 G C -1.877 173.314 174.900 0.486 0.000 1.399 343 G CA -1.094 44.092 45.100 0.143 0.000 0.890 343 G HN 0.689 nan 8.290 nan 0.000 0.485 344 T N 0.175 115.020 114.554 0.485 0.000 2.881 344 T HA 0.750 5.273 4.350 0.288 0.000 0.290 344 T C -0.901 173.914 174.700 0.192 0.000 1.000 344 T CA -0.298 61.994 62.100 0.320 0.000 0.978 344 T CB 1.796 70.930 68.868 0.445 0.000 0.997 344 T HN 0.721 nan 8.240 nan 0.000 0.443 345 T N 4.742 119.271 114.554 -0.041 0.000 3.097 345 T HA 0.559 5.082 4.350 0.288 0.000 0.332 345 T C -3.093 171.565 174.700 -0.070 0.000 1.269 345 T CA -1.304 60.684 62.100 -0.186 0.000 1.076 345 T CB 1.876 70.292 68.868 -0.753 0.000 1.209 345 T HN 0.276 nan 8.240 nan 0.000 0.474 346 P HA 0.338 nan 4.420 nan 0.000 0.293 346 P C 0.293 177.599 177.300 0.009 0.000 1.300 346 P CA -0.537 62.575 63.100 0.020 0.000 0.792 346 P CB 1.340 33.057 31.700 0.029 0.000 0.925 347 L N 2.100 123.352 121.223 0.049 0.000 2.341 347 L HA 0.071 4.584 4.340 0.288 0.000 0.214 347 L C 1.310 178.212 176.870 0.055 0.000 1.115 347 L CA 1.432 56.291 54.840 0.033 0.000 0.820 347 L CB -0.740 41.339 42.059 0.034 0.000 0.944 347 L HN 0.609 nan 8.230 nan 0.000 0.452 348 S N -2.804 112.955 115.700 0.099 0.000 2.671 348 S HA 0.143 4.786 4.470 0.288 0.000 0.270 348 S C 0.317 174.968 174.600 0.084 0.000 1.166 348 S CA -0.269 57.986 58.200 0.093 0.000 0.868 348 S CB 0.507 63.783 63.200 0.126 0.000 1.190 348 S HN 0.112 nan 8.310 nan 0.000 0.494 349 E N 1.006 121.246 120.200 0.066 0.000 2.511 349 E HA -0.040 4.483 4.350 0.288 0.000 0.196 349 E C 0.513 177.122 176.600 0.015 0.000 1.066 349 E CA 1.310 57.731 56.400 0.035 0.000 0.871 349 E CB -0.904 28.813 29.700 0.028 0.000 0.863 349 E HN 0.810 nan 8.360 nan 0.000 0.520 350 N N -1.736 116.989 118.700 0.042 0.000 2.266 350 N HA 0.069 4.982 4.740 0.288 0.000 0.217 350 N C -0.259 175.166 175.510 -0.141 0.000 1.211 350 N CA -0.549 52.469 53.050 -0.053 0.000 0.881 350 N CB -0.019 38.447 38.487 -0.037 0.000 1.153 350 N HN -0.045 nan 8.380 nan 0.000 0.489 351 W N 1.590 122.868 121.300 -0.038 0.000 2.529 351 W HA 0.665 5.491 4.660 0.277 0.000 0.321 351 W C -0.650 175.838 176.519 -0.051 0.000 1.047 351 W CA -0.413 56.911 57.345 -0.035 0.000 1.216 351 W CB 2.028 31.478 29.460 -0.018 0.000 1.357 351 W HN -0.190 nan 8.180 nan 0.000 0.489 352 S N 1.873 117.685 115.700 0.188 0.000 2.526 352 S HA 0.686 5.328 4.470 0.288 0.000 0.293 352 S C -1.432 173.360 174.600 0.320 0.000 1.092 352 S CA -0.759 57.509 58.200 0.114 0.000 0.980 352 S CB 2.018 65.077 63.200 -0.235 0.000 1.048 352 S HN 0.277 nan 8.310 nan 0.000 0.483 353 V N 2.065 122.161 119.914 0.303 0.000 2.709 353 V HA 0.885 5.178 4.120 0.288 0.000 0.308 353 V C -1.211 174.885 176.094 0.003 0.000 1.062 353 V CA -0.542 61.886 62.300 0.213 0.000 0.901 353 V CB 1.740 33.611 31.823 0.080 0.000 1.003 353 V HN 1.036 nan 8.190 nan 0.000 0.425 354 A N 8.475 131.091 122.820 -0.339 0.000 2.646 354 A HA 0.795 5.288 4.320 0.288 0.000 0.312 354 A C -2.903 174.374 177.584 -0.511 0.000 1.245 354 A CA -1.396 50.202 52.037 -0.733 0.000 0.755 354 A CB 0.968 18.721 19.000 -2.078 0.000 1.132 354 A HN 0.624 nan 8.150 nan 0.000 0.458 355 P HA 0.588 nan 4.420 nan 0.000 0.281 355 P C -0.413 176.894 177.300 0.012 0.000 1.249 355 P CA -0.095 62.970 63.100 -0.059 0.000 0.810 355 P CB 1.936 33.775 31.700 0.232 0.000 1.008 356 A N 2.803 125.557 122.820 -0.110 0.000 2.549 356 A HA 0.768 5.261 4.320 0.288 0.000 0.297 356 A C -0.814 176.828 177.584 0.097 0.000 1.061 356 A CA -0.756 51.346 52.037 0.109 0.000 0.690 356 A CB 1.522 20.615 19.000 0.155 0.000 1.287 356 A HN 0.691 nan 8.150 nan 0.000 0.402 357 M N 1.944 121.686 119.600 0.237 0.000 2.378 357 M HA 0.825 5.478 4.480 0.288 0.000 0.289 357 M C -2.343 174.104 176.300 0.245 0.000 1.136 357 M CA -0.474 54.985 55.300 0.265 0.000 0.917 357 M CB 1.935 34.727 32.600 0.321 0.000 1.669 357 M HN 0.576 nan 8.290 nan 0.000 0.461 358 L N 3.666 125.045 121.223 0.260 0.000 2.439 358 L HA 0.985 5.498 4.340 0.288 0.000 0.270 358 L C -1.517 175.583 176.870 0.385 0.000 0.972 358 L CA -0.449 54.572 54.840 0.302 0.000 0.836 358 L CB 2.063 44.311 42.059 0.313 0.000 1.255 358 L HN 1.093 nan 8.230 nan 0.000 0.404 359 A N 4.402 127.339 122.820 0.195 0.000 2.486 359 A HA 0.762 5.255 4.320 0.288 0.000 0.300 359 A C -1.496 175.874 177.584 -0.356 0.000 1.048 359 A CA -0.461 51.568 52.037 -0.014 0.000 0.696 359 A CB 2.428 21.458 19.000 0.050 0.000 1.278 359 A HN 0.657 nan 8.150 nan 0.000 0.405 360 Q N 0.691 119.997 119.800 -0.823 0.000 2.377 360 Q HA 0.628 5.141 4.340 0.288 0.000 0.279 360 Q C -1.460 174.205 176.000 -0.559 0.000 1.049 360 Q CA -0.672 54.675 55.803 -0.760 0.000 0.825 360 Q CB 2.101 30.160 28.738 -1.132 0.000 1.401 360 Q HN 0.801 nan 8.270 nan 0.000 0.404 361 R N 1.832 122.190 120.500 -0.236 0.000 2.483 361 R HA 0.502 5.015 4.340 0.288 0.000 0.303 361 R C -1.885 174.407 176.300 -0.012 0.000 0.987 361 R CA -0.148 55.897 56.100 -0.092 0.000 0.881 361 R CB 1.947 32.247 30.300 0.000 0.000 1.177 361 R HN 0.510 nan 8.270 nan 0.000 0.451 362 S N 3.734 119.432 115.700 -0.004 0.000 2.647 362 S HA 0.494 5.137 4.470 0.288 0.000 0.300 362 S C -1.216 173.421 174.600 0.062 0.000 1.129 362 S CA -0.764 57.444 58.200 0.014 0.000 1.029 362 S CB 0.777 63.959 63.200 -0.031 0.000 1.007 362 S HN 0.452 nan 8.310 nan 0.000 0.484 363 K N 2.426 122.845 120.400 0.032 0.000 2.259 363 K HA 0.326 4.819 4.320 0.288 0.000 0.249 363 K C -0.581 176.006 176.600 -0.022 0.000 0.942 363 K CA -0.586 55.715 56.287 0.024 0.000 0.816 363 K CB 1.182 33.710 32.500 0.048 0.000 1.155 363 K HN 0.736 nan 8.250 nan 0.000 0.428 364 D N 1.109 121.494 120.400 -0.026 0.000 2.737 364 D HA -0.232 4.580 4.640 0.288 0.000 0.233 364 D C 1.037 177.259 176.300 -0.130 0.000 1.155 364 D CA 0.839 54.806 54.000 -0.055 0.000 0.667 364 D CB -0.477 40.300 40.800 -0.038 0.000 1.060 364 D HN 0.583 nan 8.370 nan 0.000 0.427 365 R N -0.726 119.673 120.500 -0.168 0.000 2.070 365 R HA -0.150 4.363 4.340 0.288 0.000 0.227 365 R C 1.581 177.552 176.300 -0.548 0.000 1.147 365 R CA 1.607 57.456 56.100 -0.418 0.000 0.924 365 R CB -0.019 29.972 30.300 -0.514 0.000 0.827 365 R HN 0.268 nan 8.270 nan 0.000 0.431 366 Y N -1.596 118.568 120.300 -0.226 0.000 2.558 366 Y HA 0.457 5.179 4.550 0.288 0.000 0.273 366 Y C 0.286 176.010 175.900 -0.293 0.000 1.100 366 Y CA 0.040 57.862 58.100 -0.463 0.000 1.276 366 Y CB 0.529 38.259 38.460 -1.216 0.000 1.196 366 Y HN 0.142 nan 8.280 nan 0.000 0.527 367 A N -0.088 122.720 122.820 -0.021 0.000 2.371 367 A HA 0.407 4.900 4.320 0.288 0.000 0.311 367 A C -1.179 176.411 177.584 0.010 0.000 1.068 367 A CA -0.681 51.377 52.037 0.034 0.000 0.744 367 A CB 0.559 19.619 19.000 0.101 0.000 1.239 367 A HN 0.034 nan 8.150 nan 0.000 0.435 368 D N 1.432 121.838 120.400 0.011 0.000 2.531 368 D HA 0.323 5.136 4.640 0.288 0.000 0.239 368 D C 1.472 177.774 176.300 0.004 0.000 1.144 368 D CA 2.319 56.321 54.000 0.003 0.000 0.869 368 D CB 0.416 41.222 40.800 0.010 0.000 1.160 368 D HN 1.420 nan 8.370 nan 0.000 0.484 369 G N 3.329 112.127 108.800 -0.002 0.000 2.159 369 G HA2 -0.273 3.860 3.960 0.288 0.000 0.256 369 G HA3 -0.273 3.860 3.960 0.288 0.000 0.256 369 G C 0.197 175.084 174.900 -0.022 0.000 0.977 369 G CA 0.526 45.623 45.100 -0.005 0.000 0.652 369 G HN 0.786 nan 8.290 nan 0.000 0.531 370 D N -0.065 120.317 120.400 -0.029 0.000 2.377 370 D HA 0.652 5.465 4.640 0.288 0.000 0.245 370 D C 0.211 176.446 176.300 -0.108 0.000 1.196 370 D CA 0.098 54.048 54.000 -0.083 0.000 0.962 370 D CB 1.388 42.153 40.800 -0.058 0.000 1.127 370 D HN 0.785 nan 8.370 nan 0.000 0.471 371 S N -0.170 115.379 115.700 -0.252 0.000 2.563 371 S HA 0.464 5.107 4.470 0.288 0.000 0.279 371 S C -2.161 172.247 174.600 -0.319 0.000 1.155 371 S CA -0.866 57.235 58.200 -0.166 0.000 0.928 371 S CB 0.064 63.216 63.200 -0.081 0.000 1.107 371 S HN 0.405 nan 8.310 nan 0.000 0.462 372 Y N 2.415 122.722 120.300 0.011 0.000 2.338 372 Y HA 0.602 5.325 4.550 0.288 0.000 0.333 372 Y C 0.150 176.009 175.900 -0.067 0.000 0.968 372 Y CA -0.527 57.595 58.100 0.035 0.000 1.123 372 Y CB 2.148 40.660 38.460 0.087 0.000 1.165 372 Y HN 0.625 nan 8.280 nan 0.000 0.452 373 Q N 4.903 124.749 119.800 0.077 0.000 2.271 373 Q HA 0.470 4.983 4.340 0.288 0.000 0.268 373 Q C -1.511 174.511 176.000 0.037 0.000 1.021 373 Q CA -0.824 54.938 55.803 -0.068 0.000 0.802 373 Q CB 2.706 31.449 28.738 0.009 0.000 1.282 373 Q HN 0.803 nan 8.270 nan 0.000 0.431 374 W N 0.459 121.792 121.300 0.055 0.000 3.066 374 W HA 0.862 5.693 4.660 0.284 0.000 0.330 374 W C -1.945 174.610 176.519 0.060 0.000 1.253 374 W CA -1.204 56.151 57.345 0.018 0.000 1.187 374 W CB 1.017 30.440 29.460 -0.062 0.000 1.434 374 W HN 0.696 nan 8.180 nan 0.000 0.572 375 A N 1.552 124.676 122.820 0.507 0.000 2.429 375 A HA 0.661 5.154 4.320 0.288 0.000 0.289 375 A C -1.151 176.636 177.584 0.337 0.000 1.043 375 A CA -0.375 51.911 52.037 0.415 0.000 0.722 375 A CB 1.682 20.860 19.000 0.296 0.000 1.243 375 A HN 0.418 nan 8.150 nan 0.000 0.415 376 T N 1.972 116.724 114.554 0.330 0.000 2.824 376 T HA 0.620 5.142 4.350 0.288 0.000 0.280 376 T C -1.193 173.686 174.700 0.298 0.000 0.995 376 T CA -0.013 62.203 62.100 0.194 0.000 1.009 376 T CB 0.669 69.561 68.868 0.040 0.000 0.955 376 T HN 0.586 nan 8.240 nan 0.000 0.452 377 F N 4.075 124.127 119.950 0.170 0.000 2.499 377 F HA 0.498 5.195 4.527 0.284 0.000 0.333 377 F C -0.457 175.441 175.800 0.163 0.000 1.138 377 F CA -0.891 57.221 58.000 0.188 0.000 0.945 377 F CB 0.957 40.099 39.000 0.237 0.000 1.181 377 F HN 0.423 nan 8.300 nan 0.000 0.435 378 N N 6.647 125.013 118.700 -0.557 0.000 2.314 378 N HA 0.470 5.383 4.740 0.288 0.000 0.304 378 N C -2.188 172.931 175.510 -0.652 0.000 1.073 378 N CA -0.472 52.333 53.050 -0.408 0.000 0.822 378 N CB 1.958 40.352 38.487 -0.154 0.000 1.280 378 N HN 0.716 nan 8.380 nan 0.000 0.489 379 L N 3.413 124.424 121.223 -0.355 0.000 2.457 379 L HA 0.396 4.909 4.340 0.288 0.000 0.266 379 L C -1.002 175.804 176.870 -0.107 0.000 0.979 379 L CA -0.473 54.212 54.840 -0.259 0.000 0.857 379 L CB 1.244 43.248 42.059 -0.091 0.000 1.213 379 L HN 0.648 nan 8.230 nan 0.000 0.418 380 R N 4.158 124.519 120.500 -0.232 0.000 2.346 380 R HA 0.746 5.258 4.340 0.288 0.000 0.311 380 R C -1.536 174.793 176.300 0.048 0.000 0.983 380 R CA -0.106 55.913 56.100 -0.135 0.000 0.880 380 R CB 1.173 31.204 30.300 -0.448 0.000 1.100 380 R HN 0.660 nan 8.270 nan 0.000 0.453 381 L N 6.196 127.583 121.223 0.273 0.000 2.385 381 L HA 0.585 5.098 4.340 0.288 0.000 0.273 381 L C -0.862 176.239 176.870 0.386 0.000 0.990 381 L CA -0.807 54.284 54.840 0.419 0.000 0.821 381 L CB 1.897 44.263 42.059 0.510 0.000 1.279 381 L HN 0.596 nan 8.230 nan 0.000 0.412 382 I N 1.780 122.472 120.570 0.202 0.000 2.465 382 I HA 0.452 4.795 4.170 0.288 0.000 0.291 382 I C -0.667 175.202 176.117 -0.413 0.000 1.014 382 I CA -0.574 60.656 61.300 -0.116 0.000 1.093 382 I CB 1.884 39.719 38.000 -0.274 0.000 1.267 382 I HN 0.571 nan 8.210 nan 0.000 0.431 383 Q N 4.965 124.364 119.800 -0.668 0.000 2.381 383 Q HA 0.662 5.175 4.340 0.288 0.000 0.263 383 Q C -0.873 174.751 176.000 -0.627 0.000 1.030 383 Q CA -0.700 54.464 55.803 -1.064 0.000 0.772 383 Q CB 1.893 29.712 28.738 -1.531 0.000 1.232 383 Q HN 0.906 nan 8.270 nan 0.000 0.476 384 A N 4.561 127.095 122.820 -0.478 0.000 2.425 384 A HA 0.297 4.790 4.320 0.288 0.000 0.249 384 A C 0.312 177.741 177.584 -0.259 0.000 1.084 384 A CA -0.009 51.834 52.037 -0.324 0.000 0.781 384 A CB 0.254 19.122 19.000 -0.220 0.000 1.019 384 A HN 0.993 nan 8.150 nan 0.000 0.490 385 I N 0.469 120.918 120.570 -0.201 0.000 4.338 385 I HA 0.118 4.460 4.170 0.288 0.000 0.315 385 I C 0.365 176.486 176.117 0.008 0.000 1.262 385 I CA 0.136 61.389 61.300 -0.078 0.000 1.298 385 I CB 0.276 38.254 38.000 -0.037 0.000 1.257 385 I HN 0.615 nan 8.210 nan 0.000 0.444 386 N N -0.405 118.304 118.700 0.016 0.000 3.343 386 N HA 0.194 5.107 4.740 0.288 0.000 0.330 386 N C 0.154 175.673 175.510 0.015 0.000 1.560 386 N CA -0.449 52.631 53.050 0.049 0.000 0.752 386 N CB 0.685 39.245 38.487 0.120 0.000 1.863 386 N HN -0.095 nan 8.380 nan 0.000 0.636 387 Q N -0.109 119.710 119.800 0.033 0.000 2.331 387 Q HA 0.167 4.680 4.340 0.288 0.000 0.203 387 Q C -0.052 175.969 176.000 0.035 0.000 0.944 387 Q CA 1.283 57.098 55.803 0.020 0.000 0.892 387 Q CB 0.096 28.850 28.738 0.027 0.000 0.983 387 Q HN 0.512 nan 8.270 nan 0.000 0.482 388 N N -1.430 117.318 118.700 0.080 0.000 2.257 388 N HA 0.112 5.025 4.740 0.288 0.000 0.200 388 N C -0.800 174.816 175.510 0.175 0.000 1.163 388 N CA -0.320 52.812 53.050 0.136 0.000 0.891 388 N CB 0.793 39.395 38.487 0.193 0.000 1.067 388 N HN -0.009 nan 8.380 nan 0.000 0.497 389 F N 1.783 121.668 119.950 -0.108 0.000 2.495 389 F HA 0.761 5.463 4.527 0.292 0.000 0.327 389 F C -0.930 174.704 175.800 -0.277 0.000 1.103 389 F CA -1.288 56.534 58.000 -0.297 0.000 0.949 389 F CB 1.195 40.018 39.000 -0.295 0.000 1.142 389 F HN -0.153 nan 8.300 nan 0.000 0.457 390 A N 5.688 127.878 122.820 -1.049 0.000 2.566 390 A HA 0.817 5.310 4.320 0.288 0.000 0.292 390 A C -2.085 174.864 177.584 -1.058 0.000 1.112 390 A CA -0.768 50.748 52.037 -0.869 0.000 0.707 390 A CB 1.590 20.287 19.000 -0.506 0.000 1.302 390 A HN 0.728 nan 8.150 nan 0.000 0.409 391 L N 1.354 122.124 121.223 -0.754 0.000 2.316 391 L HA 0.643 5.156 4.340 0.288 0.000 0.280 391 L C 0.337 176.845 176.870 -0.604 0.000 1.006 391 L CA -0.506 53.911 54.840 -0.704 0.000 0.836 391 L CB 1.557 43.348 42.059 -0.446 0.000 1.221 391 L HN 0.859 nan 8.230 nan 0.000 0.418 392 A N 3.503 125.981 122.820 -0.570 0.000 2.303 392 A HA 0.816 5.308 4.320 0.288 0.000 0.317 392 A C -1.447 175.908 177.584 -0.381 0.000 1.149 392 A CA -0.210 51.652 52.037 -0.292 0.000 0.822 392 A CB 0.656 19.579 19.000 -0.127 0.000 1.131 392 A HN 0.572 nan 8.150 nan 0.000 0.493 393 Y N -0.388 119.996 120.300 0.140 0.000 2.492 393 Y HA 0.611 5.332 4.550 0.285 0.000 0.346 393 Y C -0.023 175.980 175.900 0.171 0.000 0.997 393 Y CA -0.584 57.647 58.100 0.218 0.000 1.025 393 Y CB 2.245 40.876 38.460 0.285 0.000 1.263 393 Y HN 0.798 nan 8.280 nan 0.000 0.454 394 E N 0.938 121.325 120.200 0.311 0.000 2.292 394 E HA 0.733 5.255 4.350 0.288 0.000 0.272 394 E C -1.169 175.556 176.600 0.209 0.000 0.881 394 E CA -0.864 55.660 56.400 0.206 0.000 0.754 394 E CB 1.883 31.670 29.700 0.145 0.000 1.201 394 E HN 0.888 nan 8.360 nan 0.000 0.425 395 G N 1.742 110.644 108.800 0.169 0.000 2.683 395 G HA2 0.495 4.628 3.960 0.288 0.000 0.299 395 G HA3 0.495 4.628 3.960 0.288 0.000 0.299 395 G C -1.126 173.883 174.900 0.182 0.000 1.432 395 G CA -0.420 44.804 45.100 0.206 0.000 0.978 395 G HN 0.341 nan 8.290 nan 0.000 0.513 396 S N 0.589 116.429 115.700 0.233 0.000 2.500 396 S HA 0.638 5.281 4.470 0.288 0.000 0.301 396 S C -1.563 173.244 174.600 0.345 0.000 1.092 396 S CA -0.500 57.834 58.200 0.224 0.000 1.030 396 S CB 1.513 64.809 63.200 0.161 0.000 1.031 396 S HN 0.620 nan 8.310 nan 0.000 0.483 397 Y N 2.533 122.976 120.300 0.238 0.000 2.421 397 Y HA 0.592 5.313 4.550 0.286 0.000 0.339 397 Y C -0.780 175.214 175.900 0.158 0.000 0.996 397 Y CA -0.448 57.765 58.100 0.189 0.000 1.046 397 Y CB 1.356 39.974 38.460 0.263 0.000 1.226 397 Y HN 0.655 nan 8.280 nan 0.000 0.445 398 Q N 5.492 124.779 119.800 -0.855 0.000 2.309 398 Q HA 0.334 4.847 4.340 0.288 0.000 0.273 398 Q C -2.400 173.251 176.000 -0.581 0.000 1.040 398 Q CA -0.875 54.623 55.803 -0.509 0.000 0.834 398 Q CB 2.355 30.926 28.738 -0.278 0.000 1.345 398 Q HN 0.804 nan 8.270 nan 0.000 0.414 399 Y N 4.923 125.034 120.300 -0.316 0.000 2.446 399 Y HA 0.664 5.386 4.550 0.287 0.000 0.345 399 Y C -1.134 174.783 175.900 0.028 0.000 0.984 399 Y CA -0.702 57.320 58.100 -0.130 0.000 1.058 399 Y CB 1.597 40.083 38.460 0.043 0.000 1.220 399 Y HN 0.718 nan 8.280 nan 0.000 0.455 400 M N 4.447 123.560 119.600 -0.812 0.000 2.484 400 M HA 0.502 5.155 4.480 0.288 0.000 0.289 400 M C -2.377 173.586 176.300 -0.562 0.000 1.206 400 M CA -0.753 54.297 55.300 -0.417 0.000 0.892 400 M CB 2.697 35.177 32.600 -0.201 0.000 1.712 400 M HN 0.612 nan 8.290 nan 0.000 0.462 401 D N 3.882 124.169 120.400 -0.189 0.000 2.358 401 D HA 0.536 5.349 4.640 0.288 0.000 0.253 401 D C -1.881 174.410 176.300 -0.015 0.000 1.288 401 D CA -0.152 53.799 54.000 -0.082 0.000 0.950 401 D CB 1.282 42.112 40.800 0.049 0.000 1.197 401 D HN 0.764 nan 8.370 nan 0.000 0.550 402 L N 2.725 123.937 121.223 -0.018 0.000 2.313 402 L HA 0.529 5.042 4.340 0.288 0.000 0.283 402 L C 0.355 177.197 176.870 -0.047 0.000 1.013 402 L CA -0.691 54.143 54.840 -0.010 0.000 0.816 402 L CB 1.792 43.909 42.059 0.096 0.000 1.236 402 L HN -0.008 nan 8.230 nan 0.000 0.419 403 K N 4.183 124.448 120.400 -0.225 0.000 2.646 403 K HA 0.255 4.748 4.320 0.288 0.000 0.210 403 K C -1.981 174.440 176.600 -0.299 0.000 1.020 403 K CA -1.327 54.857 56.287 -0.172 0.000 1.040 403 K CB 1.789 34.218 32.500 -0.119 0.000 1.253 403 K HN 0.290 nan 8.250 nan 0.000 0.532 404 P HA -0.132 nan 4.420 nan 0.000 0.225 404 P C -0.550 176.788 177.300 0.063 0.000 1.156 404 P CA 0.740 63.827 63.100 -0.023 0.000 0.787 404 P CB 0.313 32.108 31.700 0.159 0.000 0.802 405 E N -0.784 119.427 120.200 0.019 0.000 2.320 405 E HA -0.198 4.325 4.350 0.288 0.000 0.234 405 E C 1.133 177.775 176.600 0.071 0.000 1.183 405 E CA 1.143 57.565 56.400 0.037 0.000 0.713 405 E CB -2.398 27.320 29.700 0.030 0.000 1.226 405 E HN 0.511 nan 8.360 nan 0.000 0.382 406 G N -0.457 108.376 108.800 0.055 0.000 2.267 406 G HA2 -0.439 3.694 3.960 0.288 0.000 0.257 406 G HA3 -0.439 3.694 3.960 0.288 0.000 0.257 406 G C 0.137 175.073 174.900 0.060 0.000 0.998 406 G CA 0.401 45.525 45.100 0.040 0.000 0.620 406 G HN 0.435 nan 8.290 nan 0.000 0.529 407 Y N 2.043 122.346 120.300 0.005 0.000 2.721 407 Y HA 0.297 5.020 4.550 0.288 0.000 0.329 407 Y C 1.269 177.140 175.900 -0.049 0.000 1.211 407 Y CA 0.757 58.861 58.100 0.007 0.000 1.512 407 Y CB 0.095 38.614 38.460 0.098 0.000 1.249 407 Y HN 0.342 nan 8.280 nan 0.000 0.549 408 N N 3.577 121.892 118.700 -0.642 0.000 2.708 408 N HA -0.285 4.628 4.740 0.288 0.000 0.251 408 N C -0.410 174.930 175.510 -0.283 0.000 1.123 408 N CA 1.616 54.351 53.050 -0.525 0.000 0.739 408 N CB -1.000 37.137 38.487 -0.584 0.000 1.113 408 N HN 0.858 nan 8.380 nan 0.000 0.561 409 D N -2.684 117.597 120.400 -0.199 0.000 3.041 409 D HA -0.202 4.611 4.640 0.288 0.000 0.220 409 D C -0.394 175.798 176.300 -0.179 0.000 1.157 409 D CA 0.775 54.685 54.000 -0.149 0.000 0.876 409 D CB -0.390 40.328 40.800 -0.137 0.000 1.107 409 D HN 0.344 nan 8.370 nan 0.000 0.422 410 R N 0.807 121.177 120.500 -0.217 0.000 2.490 410 R HA 0.340 4.852 4.340 0.288 0.000 0.278 410 R C 0.897 177.075 176.300 -0.202 0.000 1.069 410 R CA -0.101 55.774 56.100 -0.375 0.000 1.080 410 R CB 0.714 30.695 30.300 -0.532 0.000 1.030 410 R HN 0.105 nan 8.270 nan 0.000 0.491 411 Q N 0.505 120.199 119.800 -0.176 0.000 2.309 411 Q HA 0.450 4.963 4.340 0.288 0.000 0.264 411 Q C -0.524 175.522 176.000 0.077 0.000 1.008 411 Q CA -0.806 54.982 55.803 -0.025 0.000 0.853 411 Q CB 2.232 30.970 28.738 0.001 0.000 1.314 411 Q HN 0.682 nan 8.270 nan 0.000 0.448 412 A N 1.704 124.566 122.820 0.071 0.000 2.546 412 A HA 0.345 4.838 4.320 0.288 0.000 0.243 412 A C -0.208 177.445 177.584 0.115 0.000 1.063 412 A CA 0.066 52.157 52.037 0.090 0.000 0.757 412 A CB 0.268 19.292 19.000 0.039 0.000 0.991 412 A HN 0.431 nan 8.150 nan 0.000 0.503 413 V N 2.919 122.910 119.914 0.129 0.000 3.049 413 V HA 0.708 5.000 4.120 0.288 0.000 0.309 413 V C -0.854 175.245 176.094 0.008 0.000 1.148 413 V CA -0.268 62.086 62.300 0.091 0.000 0.990 413 V CB 2.675 34.586 31.823 0.146 0.000 1.039 413 V HN 1.314 nan 8.190 nan 0.000 0.430 414 N N 2.516 121.210 118.700 -0.010 0.000 2.405 414 N HA 0.880 5.793 4.740 0.288 0.000 0.274 414 N C -0.647 174.824 175.510 -0.065 0.000 1.170 414 N CA 0.024 53.017 53.050 -0.095 0.000 0.848 414 N CB 2.407 40.883 38.487 -0.019 0.000 1.629 414 N HN 1.169 nan 8.380 nan 0.000 0.481 415 G N -0.225 108.453 108.800 -0.204 0.000 2.343 415 G HA2 0.421 4.554 3.960 0.288 0.000 0.289 415 G HA3 0.421 4.554 3.960 0.288 0.000 0.289 415 G C -1.742 173.097 174.900 -0.102 0.000 1.295 415 G CA -0.298 44.795 45.100 -0.012 0.000 0.869 415 G HN 1.315 nan 8.290 nan 0.000 0.522 416 S N -1.340 114.388 115.700 0.047 0.000 2.599 416 S HA 0.855 5.498 4.470 0.288 0.000 0.294 416 S C -1.353 173.156 174.600 -0.152 0.000 1.094 416 S CA -0.766 57.363 58.200 -0.118 0.000 0.931 416 S CB 2.486 65.641 63.200 -0.074 0.000 1.093 416 S HN 1.486 nan 8.310 nan 0.000 0.488 417 F N 1.293 120.928 119.950 -0.525 0.000 2.520 417 F HA 0.717 5.416 4.527 0.287 0.000 0.322 417 F C -1.871 173.647 175.800 -0.470 0.000 1.103 417 F CA -0.861 56.940 58.000 -0.331 0.000 0.926 417 F CB 1.410 40.250 39.000 -0.266 0.000 1.154 417 F HN 0.680 nan 8.300 nan 0.000 0.453 418 Y N 4.070 124.154 120.300 -0.361 0.000 2.425 418 Y HA 0.509 5.231 4.550 0.287 0.000 0.344 418 Y C -0.611 175.176 175.900 -0.189 0.000 0.969 418 Y CA -1.027 57.032 58.100 -0.068 0.000 1.052 418 Y CB 2.046 40.538 38.460 0.053 0.000 1.215 418 Y HN 0.459 nan 8.280 nan 0.000 0.451 419 K N 3.985 124.529 120.400 0.240 0.000 2.507 419 K HA 0.672 5.165 4.320 0.288 0.000 0.251 419 K C -2.091 174.661 176.600 0.253 0.000 0.943 419 K CA -0.491 55.919 56.287 0.206 0.000 0.794 419 K CB 1.277 33.936 32.500 0.265 0.000 1.188 419 K HN 0.758 nan 8.250 nan 0.000 0.428 420 L N 3.446 124.826 121.223 0.261 0.000 2.376 420 L HA 0.469 4.982 4.340 0.288 0.000 0.275 420 L C -0.896 176.124 176.870 0.250 0.000 0.987 420 L CA -0.696 54.304 54.840 0.266 0.000 0.828 420 L CB 2.310 44.528 42.059 0.264 0.000 1.249 420 L HN 0.688 nan 8.230 nan 0.000 0.409 421 T N 2.586 117.297 114.554 0.261 0.000 2.886 421 T HA 0.469 4.992 4.350 0.288 0.000 0.292 421 T C -1.158 173.751 174.700 0.349 0.000 1.012 421 T CA -0.396 61.861 62.100 0.262 0.000 0.982 421 T CB 1.877 70.836 68.868 0.152 0.000 1.018 421 T HN 0.246 nan 8.240 nan 0.000 0.451 422 F N 3.053 123.112 119.950 0.182 0.000 2.449 422 F HA 0.714 5.413 4.527 0.287 0.000 0.342 422 F C -0.746 175.108 175.800 0.091 0.000 1.127 422 F CA -1.272 56.779 58.000 0.085 0.000 0.975 422 F CB 0.813 39.909 39.000 0.161 0.000 1.146 422 F HN 0.632 nan 8.300 nan 0.000 0.444 423 A N 7.646 130.143 122.820 -0.540 0.000 2.545 423 A HA 0.614 5.107 4.320 0.288 0.000 0.300 423 A C -2.957 174.336 177.584 -0.486 0.000 1.252 423 A CA -1.687 50.146 52.037 -0.341 0.000 0.753 423 A CB 0.289 19.290 19.000 0.002 0.000 1.144 423 A HN 0.503 nan 8.150 nan 0.000 0.457 424 P HA 0.173 nan 4.420 nan 0.000 0.262 424 P C -0.203 177.020 177.300 -0.128 0.000 1.199 424 P CA 1.010 63.900 63.100 -0.350 0.000 0.763 424 P CB 0.793 32.480 31.700 -0.022 0.000 0.790 425 T N 4.375 118.710 114.554 -0.365 0.000 2.829 425 T HA 0.544 5.067 4.350 0.288 0.000 0.280 425 T C -0.534 174.008 174.700 -0.263 0.000 0.999 425 T CA -0.184 61.809 62.100 -0.180 0.000 0.983 425 T CB 0.459 69.219 68.868 -0.180 0.000 0.968 425 T HN 0.014 nan 8.240 nan 0.000 0.446 426 F N 3.185 123.234 119.950 0.166 0.000 2.469 426 F HA 0.667 5.368 4.527 0.290 0.000 0.332 426 F C 0.614 176.454 175.800 0.066 0.000 1.103 426 F CA -0.731 57.373 58.000 0.172 0.000 0.979 426 F CB 1.583 40.698 39.000 0.191 0.000 1.137 426 F HN 0.476 nan 8.300 nan 0.000 0.463 427 K N -0.154 120.367 120.400 0.201 0.000 2.617 427 K HA 0.616 5.109 4.320 0.288 0.000 0.293 427 K C -0.853 175.793 176.600 0.077 0.000 1.034 427 K CA -0.745 55.599 56.287 0.094 0.000 0.884 427 K CB 1.801 34.310 32.500 0.014 0.000 1.541 427 K HN 0.329 nan 8.250 nan 0.000 0.409 428 V N -2.818 117.119 119.914 0.040 0.000 3.307 428 V HA 0.319 4.612 4.120 0.288 0.000 0.244 428 V C 0.987 177.090 176.094 0.015 0.000 1.196 428 V CA 1.028 63.347 62.300 0.033 0.000 1.132 428 V CB -0.138 31.701 31.823 0.026 0.000 0.875 428 V HN 0.772 nan 8.190 nan 0.000 0.468 429 G N 0.439 109.241 108.800 0.004 0.000 2.570 429 G HA2 0.262 4.395 3.960 0.288 0.000 0.276 429 G HA3 0.262 4.395 3.960 0.288 0.000 0.276 429 G C 0.042 174.935 174.900 -0.011 0.000 1.346 429 G CA 0.398 45.499 45.100 0.002 0.000 1.034 429 G HN 0.470 nan 8.290 nan 0.000 0.512 430 S N -0.640 115.058 115.700 -0.005 0.000 2.507 430 S HA 0.015 4.658 4.470 0.288 0.000 0.299 430 S C 1.808 176.370 174.600 -0.065 0.000 1.214 430 S CA -0.555 57.633 58.200 -0.021 0.000 1.137 430 S CB -0.568 62.635 63.200 0.006 0.000 1.009 430 S HN 0.366 nan 8.310 nan 0.000 0.512 431 I N 4.745 125.258 120.570 -0.095 0.000 2.335 431 I HA -0.117 4.226 4.170 0.288 0.000 0.251 431 I C 2.467 178.440 176.117 -0.239 0.000 1.129 431 I CA 1.336 62.539 61.300 -0.163 0.000 1.402 431 I CB -0.635 37.260 38.000 -0.175 0.000 1.069 431 I HN 0.765 nan 8.210 nan 0.000 0.424 432 G N -0.282 108.404 108.800 -0.190 0.000 2.598 432 G HA2 -0.172 3.961 3.960 0.288 0.000 0.215 432 G HA3 -0.172 3.961 3.960 0.288 0.000 0.215 432 G C 0.405 175.155 174.900 -0.251 0.000 1.131 432 G CA 0.048 45.010 45.100 -0.231 0.000 0.785 432 G HN 0.254 nan 8.290 nan 0.000 0.539 433 D N -0.562 119.751 120.400 -0.146 0.000 2.313 433 D HA 0.255 5.068 4.640 0.288 0.000 0.239 433 D C 0.534 176.783 176.300 -0.084 0.000 1.142 433 D CA -0.980 53.009 54.000 -0.018 0.000 0.847 433 D CB 0.567 41.423 40.800 0.092 0.000 1.082 433 D HN 0.000 nan 8.370 nan 0.000 0.480 434 F N 2.336 122.251 119.950 -0.058 0.000 2.546 434 F HA 0.030 4.716 4.527 0.265 0.000 0.298 434 F C 1.271 176.835 175.800 -0.394 0.000 1.120 434 F CA 0.468 58.348 58.000 -0.201 0.000 1.456 434 F CB -0.086 38.810 39.000 -0.173 0.000 1.088 434 F HN 0.389 nan 8.300 nan 0.000 0.572 435 F N -1.057 119.115 119.950 0.370 0.000 2.678 435 F HA 0.169 4.854 4.527 0.263 0.000 0.305 435 F C 1.131 177.079 175.800 0.246 0.000 1.090 435 F CA -0.652 57.574 58.000 0.377 0.000 1.272 435 F CB -0.851 38.374 39.000 0.375 0.000 1.060 435 F HN -0.303 nan 8.300 nan 0.000 0.576 436 S N 0.710 116.523 115.700 0.190 0.000 2.488 436 S HA 0.248 4.891 4.470 0.288 0.000 0.278 436 S C 1.256 175.773 174.600 -0.138 0.000 1.259 436 S CA -0.612 57.622 58.200 0.057 0.000 1.061 436 S CB 1.784 64.999 63.200 0.025 0.000 0.910 436 S HN 0.103 nan 8.310 nan 0.000 0.491 437 R N 2.204 122.522 120.500 -0.304 0.000 2.103 437 R HA 0.254 4.767 4.340 0.288 0.000 0.212 437 R C -2.139 173.952 176.300 -0.348 0.000 1.107 437 R CA -0.669 55.082 56.100 -0.582 0.000 1.025 437 R CB -1.993 27.464 30.300 -1.405 0.000 0.929 437 R HN 0.442 nan 8.270 nan 0.000 0.456 438 P HA -0.052 nan 4.420 nan 0.000 0.250 438 P C -0.871 176.383 177.300 -0.076 0.000 1.161 438 P CA 0.798 63.831 63.100 -0.110 0.000 0.863 438 P CB -0.298 31.372 31.700 -0.050 0.000 0.827 439 E N 3.157 123.312 120.200 -0.076 0.000 2.343 439 E HA 0.551 5.074 4.350 0.288 0.000 0.278 439 E C -1.420 175.193 176.600 0.021 0.000 0.910 439 E CA -0.933 55.459 56.400 -0.012 0.000 0.757 439 E CB 1.531 31.212 29.700 -0.032 0.000 1.218 439 E HN 0.133 nan 8.360 nan 0.000 0.435 440 I N 3.347 123.975 120.570 0.097 0.000 2.389 440 I HA 0.406 4.749 4.170 0.288 0.000 0.288 440 I C -0.433 175.791 176.117 0.177 0.000 0.999 440 I CA -1.005 60.353 61.300 0.097 0.000 1.129 440 I CB 1.248 39.313 38.000 0.108 0.000 1.288 440 I HN 0.537 nan 8.210 nan 0.000 0.444 441 R N 5.684 126.231 120.500 0.079 0.000 2.670 441 R HA 0.599 5.112 4.340 0.288 0.000 0.289 441 R C -1.888 174.369 176.300 -0.072 0.000 0.965 441 R CA -0.601 55.587 56.100 0.145 0.000 0.899 441 R CB 1.611 32.024 30.300 0.188 0.000 1.173 441 R HN 0.207 nan 8.270 nan 0.000 0.456 442 F N 2.044 122.020 119.950 0.043 0.000 2.458 442 F HA 0.595 5.295 4.527 0.287 0.000 0.330 442 F C -0.217 175.526 175.800 -0.095 0.000 1.082 442 F CA -0.292 57.627 58.000 -0.135 0.000 0.995 442 F CB 1.350 40.356 39.000 0.009 0.000 1.170 442 F HN 0.594 nan 8.300 nan 0.000 0.478 443 Y N -1.858 118.602 120.300 0.267 0.000 2.725 443 Y HA 0.798 5.521 4.550 0.289 0.000 0.333 443 Y C -1.321 174.750 175.900 0.286 0.000 1.242 443 Y CA -1.829 56.393 58.100 0.204 0.000 1.059 443 Y CB 1.126 39.656 38.460 0.116 0.000 1.306 443 Y HN 0.397 nan 8.280 nan 0.000 0.454 444 T N 1.216 116.082 114.554 0.521 0.000 3.032 444 T HA 0.691 5.214 4.350 0.288 0.000 0.312 444 T C -1.194 173.699 174.700 0.322 0.000 1.078 444 T CA -0.796 61.513 62.100 0.348 0.000 1.028 444 T CB 1.624 70.763 68.868 0.452 0.000 1.091 444 T HN 0.736 nan 8.240 nan 0.000 0.457 445 S N 2.087 117.902 115.700 0.190 0.000 2.599 445 S HA 0.778 5.421 4.470 0.288 0.000 0.287 445 S C -1.800 172.824 174.600 0.039 0.000 1.105 445 S CA -1.005 57.287 58.200 0.155 0.000 0.899 445 S CB 1.959 65.223 63.200 0.108 0.000 1.100 445 S HN 0.718 nan 8.310 nan 0.000 0.482 446 W N 3.385 124.512 121.300 -0.288 0.000 2.883 446 W HA 0.699 5.530 4.660 0.286 0.000 0.335 446 W C -2.442 173.898 176.519 -0.298 0.000 1.083 446 W CA -0.919 56.061 57.345 -0.609 0.000 1.233 446 W CB 1.134 30.015 29.460 -0.965 0.000 1.412 446 W HN 0.586 nan 8.180 nan 0.000 0.490 447 M N 5.079 124.067 119.600 -1.020 0.000 2.501 447 M HA 0.330 4.982 4.480 0.288 0.000 0.293 447 M C -1.378 174.222 176.300 -1.166 0.000 1.192 447 M CA -0.452 54.360 55.300 -0.813 0.000 0.886 447 M CB 2.799 35.248 32.600 -0.251 0.000 1.710 447 M HN 0.338 nan 8.290 nan 0.000 0.457 448 D N 1.069 120.979 120.400 -0.815 0.000 2.622 448 D HA 0.700 5.513 4.640 0.288 0.000 0.255 448 D C -2.155 173.987 176.300 -0.263 0.000 1.246 448 D CA 0.174 53.743 54.000 -0.719 0.000 0.795 448 D CB 2.222 42.667 40.800 -0.592 0.000 1.369 448 D HN 0.631 nan 8.370 nan 0.000 0.425 449 W N -0.212 120.914 121.300 -0.289 0.000 3.057 449 W HA 0.557 5.389 4.660 0.287 0.000 0.328 449 W C -1.362 175.142 176.519 -0.025 0.000 1.232 449 W CA -0.839 56.422 57.345 -0.141 0.000 1.187 449 W CB -0.006 29.379 29.460 -0.125 0.000 1.417 449 W HN 0.158 nan 8.180 nan 0.000 0.569 450 S N 1.987 117.831 115.700 0.240 0.000 2.525 450 S HA -0.020 4.623 4.470 0.288 0.000 0.285 450 S C 1.341 176.057 174.600 0.194 0.000 1.283 450 S CA 0.151 58.446 58.200 0.158 0.000 1.072 450 S CB 0.706 64.010 63.200 0.172 0.000 0.867 450 S HN 0.575 nan 8.310 nan 0.000 0.492 451 K N 3.943 124.374 120.400 0.051 0.000 2.211 451 K HA -0.189 4.304 4.320 0.288 0.000 0.204 451 K C 1.717 178.412 176.600 0.159 0.000 1.047 451 K CA 1.462 57.794 56.287 0.076 0.000 0.935 451 K CB -0.067 32.433 32.500 0.001 0.000 0.728 451 K HN 0.465 nan 8.250 nan 0.000 0.452 452 K N 1.553 122.036 120.400 0.138 0.000 2.147 452 K HA -0.075 4.418 4.320 0.288 0.000 0.205 452 K C 1.944 178.632 176.600 0.147 0.000 1.049 452 K CA 1.014 57.376 56.287 0.124 0.000 0.936 452 K CB -0.143 32.416 32.500 0.099 0.000 0.722 452 K HN 0.213 nan 8.250 nan 0.000 0.446 453 L N 1.144 122.479 121.223 0.186 0.000 2.187 453 L HA -0.227 4.286 4.340 0.288 0.000 0.213 453 L C 1.650 178.610 176.870 0.150 0.000 1.100 453 L CA 0.871 55.796 54.840 0.141 0.000 0.765 453 L CB -0.662 41.472 42.059 0.125 0.000 0.904 453 L HN 0.259 nan 8.230 nan 0.000 0.437 454 N N 0.278 119.109 118.700 0.218 0.000 2.364 454 N HA -0.145 4.767 4.740 0.288 0.000 0.183 454 N C 1.266 176.865 175.510 0.149 0.000 1.022 454 N CA 0.933 54.101 53.050 0.196 0.000 0.883 454 N CB -0.421 38.204 38.487 0.229 0.000 0.965 454 N HN 0.415 nan 8.380 nan 0.000 0.438 455 N N -0.175 118.611 118.700 0.143 0.000 2.398 455 N HA -0.066 4.847 4.740 0.288 0.000 0.188 455 N C 1.217 176.804 175.510 0.130 0.000 1.122 455 N CA -0.045 53.074 53.050 0.115 0.000 0.866 455 N CB -0.196 38.346 38.487 0.093 0.000 0.970 455 N HN 0.352 nan 8.380 nan 0.000 0.462 456 Y N 1.358 121.674 120.300 0.027 0.000 2.181 456 Y HA -0.019 4.705 4.550 0.289 0.000 0.288 456 Y C 0.740 176.651 175.900 0.019 0.000 1.146 456 Y CA 1.055 59.169 58.100 0.023 0.000 1.164 456 Y CB 0.105 38.573 38.460 0.014 0.000 0.982 456 Y HN 0.033 nan 8.280 nan 0.000 0.515 457 A N -1.550 121.287 122.820 0.028 0.000 2.594 457 A HA 0.512 5.005 4.320 0.288 0.000 0.291 457 A C 0.549 178.133 177.584 0.000 0.000 1.105 457 A CA -0.061 51.934 52.037 -0.070 0.000 0.694 457 A CB 0.328 19.287 19.000 -0.068 0.000 1.291 457 A HN 0.233 nan 8.150 nan 0.000 0.410 458 S N -0.765 114.922 115.700 -0.021 0.000 2.502 458 S HA 0.057 4.700 4.470 0.288 0.000 0.215 458 S C 0.368 174.970 174.600 0.003 0.000 1.009 458 S CA 0.941 59.141 58.200 0.001 0.000 0.908 458 S CB -0.097 63.098 63.200 -0.009 0.000 0.801 458 S HN 0.755 nan 8.310 nan 0.000 0.505 459 D N 0.693 121.084 120.400 -0.014 0.000 2.388 459 D HA 0.269 5.082 4.640 0.288 0.000 0.221 459 D C -0.117 176.175 176.300 -0.014 0.000 1.133 459 D CA -0.399 53.590 54.000 -0.018 0.000 0.831 459 D CB -0.348 40.430 40.800 -0.037 0.000 0.962 459 D HN 0.098 nan 8.370 nan 0.000 0.502 460 D N 0.044 120.448 120.400 0.007 0.000 2.393 460 D HA 0.445 5.258 4.640 0.288 0.000 0.246 460 D C 1.163 177.462 176.300 -0.001 0.000 1.275 460 D CA 0.052 54.060 54.000 0.013 0.000 0.979 460 D CB 1.264 42.097 40.800 0.054 0.000 1.101 460 D HN 0.062 nan 8.370 nan 0.000 0.505 461 A N 0.159 122.963 122.820 -0.027 0.000 1.901 461 A HA 0.147 4.640 4.320 0.288 0.000 0.210 461 A C 0.942 178.598 177.584 0.120 0.000 1.208 461 A CA 0.155 52.175 52.037 -0.029 0.000 0.644 461 A CB -0.498 18.420 19.000 -0.137 0.000 0.863 461 A HN 0.500 nan 8.150 nan 0.000 0.454 462 L N 0.607 121.841 121.223 0.017 0.000 2.597 462 L HA 0.336 4.848 4.340 0.288 0.000 0.271 462 L C 1.401 178.368 176.870 0.162 0.000 1.157 462 L CA 0.803 55.624 54.840 -0.032 0.000 0.928 462 L CB -0.149 41.676 42.059 -0.390 0.000 1.216 462 L HN 0.692 nan 8.230 nan 0.000 0.481 463 G N 1.871 110.856 108.800 0.307 0.000 2.213 463 G HA2 -0.275 3.858 3.960 0.288 0.000 0.226 463 G HA3 -0.275 3.858 3.960 0.288 0.000 0.226 463 G C 0.386 175.402 174.900 0.194 0.000 0.992 463 G CA 0.168 45.418 45.100 0.249 0.000 0.632 463 G HN 0.708 nan 8.290 nan 0.000 0.511 464 S N 0.062 115.882 115.700 0.200 0.000 2.606 464 S HA 0.392 5.035 4.470 0.288 0.000 0.257 464 S C 0.129 174.829 174.600 0.168 0.000 1.327 464 S CA 0.190 58.477 58.200 0.145 0.000 0.984 464 S CB 1.138 64.400 63.200 0.104 0.000 0.941 464 S HN 0.332 nan 8.310 nan 0.000 0.576 465 D N 0.416 120.888 120.400 0.120 0.000 2.472 465 D HA 0.240 5.053 4.640 0.288 0.000 0.248 465 D C 1.352 177.747 176.300 0.158 0.000 1.174 465 D CA 1.721 55.792 54.000 0.118 0.000 0.883 465 D CB 0.074 40.923 40.800 0.082 0.000 1.149 465 D HN 1.056 nan 8.370 nan 0.000 0.488 466 G N 3.573 112.477 108.800 0.174 0.000 2.159 466 G HA2 -0.303 3.830 3.960 0.288 0.000 0.256 466 G HA3 -0.303 3.830 3.960 0.288 0.000 0.256 466 G C 0.241 175.346 174.900 0.341 0.000 0.977 466 G CA 0.077 45.303 45.100 0.210 0.000 0.652 466 G HN 0.528 nan 8.290 nan 0.000 0.531 467 F N 1.882 121.922 119.950 0.148 0.000 2.556 467 F HA 0.335 5.035 4.527 0.287 0.000 0.384 467 F C 0.878 176.896 175.800 0.363 0.000 1.493 467 F CA -0.420 57.720 58.000 0.233 0.000 1.119 467 F CB -0.083 39.016 39.000 0.166 0.000 1.280 467 F HN 0.202 nan 8.300 nan 0.000 0.525 468 N N -1.654 117.181 118.700 0.225 0.000 2.360 468 N HA 0.095 5.007 4.740 0.288 0.000 0.211 468 N C 0.589 176.065 175.510 -0.057 0.000 1.147 468 N CA -0.001 53.175 53.050 0.209 0.000 0.866 468 N CB 0.185 38.768 38.487 0.159 0.000 1.206 468 N HN 0.043 nan 8.380 nan 0.000 0.478 469 S N 0.434 116.041 115.700 -0.155 0.000 2.641 469 S HA 0.258 4.901 4.470 0.288 0.000 0.251 469 S C 1.533 175.766 174.600 -0.612 0.000 1.332 469 S CA 0.022 58.057 58.200 -0.274 0.000 0.968 469 S CB 0.520 63.626 63.200 -0.158 0.000 0.987 469 S HN 0.445 nan 8.310 nan 0.000 0.587 470 G N 0.289 108.795 108.800 -0.489 0.000 2.733 470 G HA2 0.264 4.397 3.960 0.288 0.000 0.213 470 G HA3 0.264 4.397 3.960 0.288 0.000 0.213 470 G C 0.585 175.002 174.900 -0.805 0.000 1.351 470 G CA 0.355 45.088 45.100 -0.613 0.000 0.853 470 G HN 0.876 nan 8.290 nan 0.000 0.590 471 G N 0.040 108.507 108.800 -0.555 0.000 2.403 471 G HA2 0.484 4.616 3.960 0.288 0.000 0.259 471 G HA3 0.484 4.616 3.960 0.288 0.000 0.259 471 G C -0.714 173.804 174.900 -0.636 0.000 1.244 471 G CA -0.166 44.345 45.100 -0.982 0.000 0.849 471 G HN 0.235 nan 8.290 nan 0.000 0.532 472 E N 1.511 121.206 120.200 -0.841 0.000 2.244 472 E HA 0.189 4.712 4.350 0.288 0.000 0.260 472 E C -1.177 175.278 176.600 -0.241 0.000 0.884 472 E CA -0.394 55.816 56.400 -0.317 0.000 0.777 472 E CB 1.758 31.301 29.700 -0.261 0.000 1.197 472 E HN 0.540 nan 8.360 nan 0.000 0.416 473 W N 1.704 123.074 121.300 0.116 0.000 2.449 473 W HA 0.415 5.248 4.660 0.288 0.000 0.331 473 W C 0.485 177.002 176.519 -0.003 0.000 1.119 473 W CA -0.243 57.151 57.345 0.083 0.000 1.240 473 W CB 1.420 30.968 29.460 0.146 0.000 1.251 473 W HN 0.322 nan 8.180 nan 0.000 0.576 474 S N 1.329 117.033 115.700 0.007 0.000 2.564 474 S HA 0.839 5.481 4.470 0.288 0.000 0.274 474 S C -1.355 173.058 174.600 -0.312 0.000 1.124 474 S CA -0.982 57.226 58.200 0.012 0.000 0.869 474 S CB 1.640 64.947 63.200 0.178 0.000 1.105 474 S HN 0.256 nan 8.310 nan 0.000 0.472 475 F N -0.338 119.834 119.950 0.370 0.000 2.626 475 F HA 0.943 5.643 4.527 0.289 0.000 0.311 475 F C 0.723 176.638 175.800 0.190 0.000 1.088 475 F CA -0.114 58.066 58.000 0.301 0.000 0.949 475 F CB 2.374 41.503 39.000 0.214 0.000 1.322 475 F HN 1.193 nan 8.300 nan 0.000 0.461 476 G N -0.102 108.722 108.800 0.040 0.000 2.320 476 G HA2 0.542 4.675 3.960 0.288 0.000 0.296 476 G HA3 0.542 4.675 3.960 0.288 0.000 0.296 476 G C -2.506 171.868 174.900 -0.876 0.000 1.306 476 G CA -0.716 44.216 45.100 -0.279 0.000 0.836 476 G HN 0.682 nan 8.290 nan 0.000 0.517 477 V N 0.006 119.560 119.914 -0.599 0.000 2.841 477 V HA 0.857 5.150 4.120 0.288 0.000 0.310 477 V C -0.335 175.604 176.094 -0.259 0.000 1.090 477 V CA -0.593 61.320 62.300 -0.644 0.000 0.930 477 V CB 1.405 32.847 31.823 -0.634 0.000 1.014 477 V HN 1.362 nan 8.190 nan 0.000 0.425 478 Q N 3.449 123.167 119.800 -0.137 0.000 2.575 478 Q HA 0.841 5.354 4.340 0.288 0.000 0.290 478 Q C -1.513 174.481 176.000 -0.010 0.000 0.963 478 Q CA -1.089 54.726 55.803 0.019 0.000 0.783 478 Q CB 2.606 31.464 28.738 0.199 0.000 1.467 478 Q HN 0.850 nan 8.270 nan 0.000 0.402 479 M N -0.349 119.249 119.600 -0.005 0.000 2.662 479 M HA 0.734 5.386 4.480 0.288 0.000 0.310 479 M C -1.244 175.044 176.300 -0.021 0.000 1.204 479 M CA -0.353 54.937 55.300 -0.018 0.000 0.891 479 M CB 2.380 34.960 32.600 -0.034 0.000 1.732 479 M HN 0.734 nan 8.290 nan 0.000 0.467 480 E N 0.511 120.675 120.200 -0.060 0.000 2.335 480 E HA 0.712 5.235 4.350 0.288 0.000 0.280 480 E C -1.796 174.669 176.600 -0.225 0.000 0.918 480 E CA -0.419 55.906 56.400 -0.125 0.000 0.765 480 E CB 1.863 31.546 29.700 -0.027 0.000 1.218 480 E HN 1.054 nan 8.360 nan 0.000 0.425 481 T N -0.075 114.301 114.554 -0.298 0.000 2.792 481 T HA 0.783 5.306 4.350 0.288 0.000 0.303 481 T C -1.594 173.015 174.700 -0.151 0.000 1.310 481 T CA -0.932 60.990 62.100 -0.297 0.000 1.007 481 T CB 0.874 69.712 68.868 -0.051 0.000 1.335 481 T HN 0.585 nan 8.240 nan 0.000 0.504 482 W N 0.498 121.798 121.300 0.000 0.000 3.419 482 W HA 0.782 5.611 4.660 0.281 0.000 0.298 482 W C -2.178 174.316 176.519 -0.042 0.000 1.260 482 W CA -2.013 55.241 57.345 -0.152 0.000 1.199 482 W CB 0.103 29.575 29.460 0.020 0.000 1.349 482 W HN 0.922 nan 8.180 nan 0.000 0.557 483 F N 0.000 120.119 119.950 0.282 0.000 2.286 483 F HA 0.000 4.700 4.527 0.288 0.000 0.279 483 F CA 0.000 58.114 58.000 0.189 0.000 1.383 483 F CB 0.000 39.034 39.000 0.057 0.000 1.145 483 F HN 0.000 nan 8.300 nan 0.000 0.574