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 2b6p_1_A DATA FIRST_RESID 2 DATA SEQUENCE WELRSASFWR AICAEFFASL FYVFFGLGAS LRWAXGPLHV LQVALAFGLA DATA SEQUENCE LATLVQAVGH ISGAHVNPAV TFAFLVGSQM SLLRAICYMV AQLLGAVAGA DATA SEQUENCE AVLYSVTPPA VRGNLALNTL HPGVSVGQAT IVEIFLTLQF VLCIFATYDE DATA SEQUENCE RRNGRLGSVA LAVGFSLTLG HLFGMYYTGA GMNPARSFAP AILTRNFTNH DATA SEQUENCE WVYWVGPVIG AGLGSLLYDF LLFPRLKSVS ERLSILKGSR PSESNGQPEV DATA SEQUENCE TGEPVELKTQ AL 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 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.437 176.519 -0.137 0.000 1.175 2 W CA 0.000 57.234 57.345 -0.185 0.000 1.226 2 W CB 0.000 29.196 29.460 -0.440 0.000 1.126 3 E N 1.717 121.824 120.200 -0.154 0.000 2.887 3 E HA 0.431 4.779 4.350 -0.004 0.000 0.206 3 E C -1.146 175.363 176.600 -0.151 0.000 0.983 3 E CA 0.151 56.387 56.400 -0.273 0.000 1.141 3 E CB 0.375 29.953 29.700 -0.204 0.000 1.061 3 E HN 0.017 nan 8.360 nan 0.000 0.468 4 L N 0.737 121.927 121.223 -0.055 0.000 2.751 4 L HA 0.279 4.616 4.340 -0.004 0.000 0.261 4 L C -1.204 175.728 176.870 0.103 0.000 0.927 4 L CA -0.445 54.400 54.840 0.008 0.000 0.968 4 L CB 1.280 43.339 42.059 0.000 0.000 1.432 4 L HN 0.304 nan 8.230 nan 0.000 0.439 5 R N 1.335 121.922 120.500 0.145 0.000 3.092 5 R HA -0.181 4.156 4.340 -0.004 0.000 0.245 5 R C -0.253 176.168 176.300 0.203 0.000 0.881 5 R CA 1.234 57.436 56.100 0.171 0.000 0.614 5 R CB -2.386 27.976 30.300 0.103 0.000 1.128 5 R HN 0.500 nan 8.270 nan 0.000 0.483 6 S N -0.345 115.544 115.700 0.314 0.000 2.567 6 S HA 0.642 5.110 4.470 -0.004 0.000 0.262 6 S C 1.354 176.147 174.600 0.322 0.000 1.237 6 S CA -0.188 58.173 58.200 0.268 0.000 1.093 6 S CB 0.807 64.151 63.200 0.241 0.000 1.095 6 S HN 0.607 nan 8.310 nan 0.000 0.489 7 A N 3.226 126.206 122.820 0.268 0.000 2.119 7 A HA 0.081 4.399 4.320 -0.004 0.000 0.216 7 A C 1.940 179.648 177.584 0.206 0.000 1.152 7 A CA 1.086 53.291 52.037 0.279 0.000 0.708 7 A CB -0.457 18.651 19.000 0.179 0.000 0.805 7 A HN 1.016 nan 8.150 nan 0.000 0.460 8 S N -1.604 114.183 115.700 0.144 0.000 2.768 8 S HA 0.196 4.664 4.470 -0.004 0.000 0.246 8 S C 0.657 175.300 174.600 0.072 0.000 1.006 8 S CA 0.204 58.450 58.200 0.077 0.000 1.075 8 S CB -0.722 62.507 63.200 0.049 0.000 0.786 8 S HN 0.531 nan 8.310 nan 0.000 0.468 9 F N -0.450 119.424 119.950 -0.127 0.000 2.667 9 F HA 0.443 4.969 4.527 -0.003 0.000 0.288 9 F C 0.859 176.423 175.800 -0.393 0.000 1.086 9 F CA -0.531 57.266 58.000 -0.339 0.000 1.297 9 F CB 0.128 38.749 39.000 -0.631 0.000 1.059 9 F HN 0.314 nan 8.300 nan 0.000 0.624 10 W N 1.018 122.287 121.300 -0.051 0.000 2.737 10 W HA 0.223 4.879 4.660 -0.005 0.000 0.262 10 W C 2.203 178.643 176.519 -0.132 0.000 1.282 10 W CA 0.170 57.440 57.345 -0.125 0.000 1.386 10 W CB -0.064 29.393 29.460 -0.005 0.000 1.099 10 W HN -0.217 nan 8.180 nan 0.000 0.621 11 R N 0.245 120.805 120.500 0.100 0.000 2.090 11 R HA -0.053 4.285 4.340 -0.004 0.000 0.228 11 R C 2.342 178.612 176.300 -0.050 0.000 1.110 11 R CA 1.422 57.547 56.100 0.041 0.000 0.973 11 R CB -0.643 29.675 30.300 0.029 0.000 0.869 11 R HN 0.106 nan 8.270 nan 0.000 0.440 12 A N 1.073 123.804 122.820 -0.148 0.000 1.930 12 A HA -0.089 4.228 4.320 -0.004 0.000 0.217 12 A C 2.092 179.461 177.584 -0.358 0.000 1.175 12 A CA 1.010 52.907 52.037 -0.234 0.000 0.627 12 A CB -0.366 18.508 19.000 -0.210 0.000 0.815 12 A HN 0.162 nan 8.150 nan 0.000 0.443 13 I N -0.591 119.756 120.570 -0.372 0.000 2.315 13 I HA -0.300 3.867 4.170 -0.004 0.000 0.248 13 I C 2.307 178.319 176.117 -0.175 0.000 1.117 13 I CA 0.976 62.066 61.300 -0.350 0.000 1.404 13 I CB -0.367 37.446 38.000 -0.312 0.000 1.071 13 I HN 0.374 nan 8.210 nan 0.000 0.419 14 C N 0.590 119.851 119.300 -0.065 0.000 2.440 14 C HA -0.039 4.418 4.460 -0.004 0.000 0.278 14 C C 3.164 178.235 174.990 0.135 0.000 1.295 14 C CA 0.685 59.723 59.018 0.034 0.000 1.738 14 C CB -1.166 26.673 27.740 0.165 0.000 1.987 14 C HN 0.579 nan 8.230 nan 0.000 0.492 15 A N 0.951 123.800 122.820 0.048 0.000 1.858 15 A HA -0.178 4.140 4.320 -0.004 0.000 0.216 15 A C 2.099 179.670 177.584 -0.021 0.000 1.190 15 A CA 1.646 53.716 52.037 0.055 0.000 0.617 15 A CB -0.518 18.445 19.000 -0.061 0.000 0.827 15 A HN 0.554 nan 8.150 nan 0.000 0.443 16 E N -1.017 119.055 120.200 -0.214 0.000 2.160 16 E HA -0.185 4.163 4.350 -0.004 0.000 0.195 16 E C 1.729 178.243 176.600 -0.144 0.000 0.991 16 E CA 1.157 57.395 56.400 -0.270 0.000 0.810 16 E CB -0.444 28.903 29.700 -0.589 0.000 0.742 16 E HN 0.740 nan 8.360 nan 0.000 0.466 17 F N 0.230 120.019 119.950 -0.268 0.000 2.084 17 F HA -0.147 4.378 4.527 -0.004 0.000 0.296 17 F C 2.094 177.675 175.800 -0.365 0.000 1.111 17 F CA 1.281 59.081 58.000 -0.333 0.000 1.224 17 F CB -0.369 38.345 39.000 -0.477 0.000 0.991 17 F HN -0.111 nan 8.300 nan 0.000 0.471 18 F N 0.421 120.274 119.950 -0.162 0.000 2.186 18 F HA -0.097 4.428 4.527 -0.004 0.000 0.299 18 F C 2.582 178.104 175.800 -0.463 0.000 1.090 18 F CA 0.938 58.667 58.000 -0.451 0.000 1.307 18 F CB -0.957 37.924 39.000 -0.199 0.000 1.019 18 F HN 0.083 nan 8.300 nan 0.000 0.489 19 A N -0.600 122.261 122.820 0.069 0.000 1.933 19 A HA -0.159 4.159 4.320 -0.004 0.000 0.218 19 A C 2.280 179.949 177.584 0.141 0.000 1.175 19 A CA 2.009 54.163 52.037 0.197 0.000 0.628 19 A CB -0.897 18.195 19.000 0.153 0.000 0.814 19 A HN 0.313 nan 8.150 nan 0.000 0.444 20 S N -0.568 115.109 115.700 -0.038 0.000 2.406 20 S HA -0.033 4.434 4.470 -0.004 0.000 0.228 20 S C 1.842 176.450 174.600 0.012 0.000 1.020 20 S CA 1.032 59.226 58.200 -0.009 0.000 0.965 20 S CB -0.365 62.775 63.200 -0.099 0.000 0.798 20 S HN 0.569 nan 8.310 nan 0.000 0.488 21 L N 0.409 121.490 121.223 -0.238 0.000 2.027 21 L HA -0.051 4.287 4.340 -0.004 0.000 0.206 21 L C 1.962 178.871 176.870 0.064 0.000 1.074 21 L CA 1.541 56.233 54.840 -0.248 0.000 0.745 21 L CB -0.319 41.376 42.059 -0.607 0.000 0.898 21 L HN 0.287 nan 8.230 nan 0.000 0.433 22 F N -1.431 118.639 119.950 0.200 0.000 2.102 22 F HA -0.311 4.213 4.527 -0.004 0.000 0.298 22 F C 2.494 178.601 175.800 0.511 0.000 1.105 22 F CA 1.357 59.594 58.000 0.394 0.000 1.239 22 F CB -0.575 38.650 39.000 0.375 0.000 0.991 22 F HN 0.135 nan 8.300 nan 0.000 0.474 23 Y N 0.938 121.494 120.300 0.428 0.000 2.081 23 Y HA -0.290 4.258 4.550 -0.004 0.000 0.280 23 Y C 2.276 178.319 175.900 0.237 0.000 1.163 23 Y CA 1.802 60.081 58.100 0.298 0.000 1.135 23 Y CB -0.677 37.922 38.460 0.232 0.000 0.970 23 Y HN -0.173 nan 8.280 nan 0.000 0.498 24 V N -0.152 119.995 119.914 0.388 0.000 2.379 24 V HA -0.252 3.865 4.120 -0.004 0.000 0.245 24 V C 2.124 178.273 176.094 0.092 0.000 1.044 24 V CA 1.845 64.282 62.300 0.229 0.000 1.036 24 V CB -1.081 30.891 31.823 0.249 0.000 0.664 24 V HN 0.519 nan 8.190 nan 0.000 0.453 25 F N 0.747 120.697 119.950 -0.001 0.000 2.065 25 F HA -0.231 4.294 4.527 -0.004 0.000 0.298 25 F C 2.018 177.646 175.800 -0.286 0.000 1.112 25 F CA 1.961 59.868 58.000 -0.154 0.000 1.212 25 F CB -0.396 38.474 39.000 -0.216 0.000 0.975 25 F HN 0.136 nan 8.300 nan 0.000 0.476 26 F N 0.023 119.970 119.950 -0.005 0.000 2.234 26 F HA 0.094 4.619 4.527 -0.004 0.000 0.296 26 F C 2.623 178.136 175.800 -0.478 0.000 1.089 26 F CA 1.029 58.902 58.000 -0.212 0.000 1.343 26 F CB -1.229 37.729 39.000 -0.070 0.000 1.040 26 F HN 0.038 nan 8.300 nan 0.000 0.498 27 G N 0.196 108.683 108.800 -0.522 0.000 2.414 27 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.215 27 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.215 27 G C 1.564 176.002 174.900 -0.771 0.000 1.188 27 G CA 0.639 44.920 45.100 -1.366 0.000 0.783 27 G HN 0.105 nan 8.290 nan 0.000 0.537 28 L N 1.611 122.641 121.223 -0.322 0.000 2.017 28 L HA 0.110 4.448 4.340 -0.004 0.000 0.208 28 L C 3.118 179.869 176.870 -0.198 0.000 1.073 28 L CA 1.783 56.549 54.840 -0.123 0.000 0.745 28 L CB -1.208 40.810 42.059 -0.068 0.000 0.894 28 L HN 0.256 nan 8.230 nan 0.000 0.432 29 G N -1.145 107.447 108.800 -0.347 0.000 2.469 29 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.219 29 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.219 29 G C 1.544 176.309 174.900 -0.225 0.000 1.150 29 G CA 0.868 45.746 45.100 -0.370 0.000 0.763 29 G HN 0.519 nan 8.290 nan 0.000 0.561 30 A N 0.020 122.707 122.820 -0.222 0.000 2.206 30 A HA 0.322 4.640 4.320 -0.004 0.000 0.211 30 A C 2.378 179.917 177.584 -0.075 0.000 1.158 30 A CA 1.606 53.557 52.037 -0.143 0.000 0.761 30 A CB -0.029 18.863 19.000 -0.180 0.000 0.801 30 A HN 0.263 nan 8.150 nan 0.000 0.473 31 S N -0.428 115.242 115.700 -0.050 0.000 2.517 31 S HA 0.210 4.677 4.470 -0.004 0.000 0.214 31 S C 0.196 174.883 174.600 0.145 0.000 0.991 31 S CA -0.374 57.877 58.200 0.084 0.000 0.906 31 S CB -0.192 63.096 63.200 0.146 0.000 0.789 31 S HN 0.328 nan 8.310 nan 0.000 0.513 32 L N 3.620 124.875 121.223 0.053 0.000 2.499 32 L HA 0.253 4.591 4.340 -0.004 0.000 0.273 32 L C 0.814 177.736 176.870 0.087 0.000 1.195 32 L CA 0.922 55.792 54.840 0.050 0.000 0.882 32 L CB -0.797 41.249 42.059 -0.023 0.000 1.133 32 L HN 0.499 nan 8.230 nan 0.000 0.483 33 R N 1.221 121.784 120.500 0.103 0.000 4.186 33 R HA -0.075 4.263 4.340 -0.004 0.000 0.107 33 R C -1.141 175.304 176.300 0.242 0.000 0.443 33 R CA -0.647 55.515 56.100 0.104 0.000 0.565 33 R CB -0.981 29.373 30.300 0.090 0.000 1.160 33 R HN 0.323 nan 8.270 nan 0.000 0.516 34 W N 0.374 121.568 121.300 -0.176 0.000 4.220 34 W HA 0.752 5.410 4.660 -0.004 0.000 0.423 34 W C -0.362 175.825 176.519 -0.553 0.000 1.792 34 W CA 1.066 58.233 57.345 -0.296 0.000 1.068 34 W CB 0.195 29.564 29.460 -0.153 0.000 1.941 34 W HN 1.413 nan 8.180 nan 0.000 0.623 38 P HA -0.191 nan 4.420 nan 0.000 0.229 38 P C 1.896 179.265 177.300 0.116 0.000 0.791 38 P CA 2.648 65.839 63.100 0.152 0.000 1.091 38 P CB -0.328 31.433 31.700 0.101 0.000 0.715 39 L N -4.361 116.925 121.223 0.105 0.000 2.446 39 L HA 0.188 4.525 4.340 -0.004 0.000 0.219 39 L C 2.444 179.369 176.870 0.091 0.000 1.116 39 L CA 1.426 56.314 54.840 0.079 0.000 0.844 39 L CB -2.307 39.792 42.059 0.067 0.000 0.970 39 L HN 0.021 nan 8.230 nan 0.000 0.457 40 H N 0.765 119.850 119.070 0.026 0.000 2.290 40 H HA -0.114 4.440 4.556 -0.004 0.000 0.298 40 H C 1.929 177.254 175.328 -0.006 0.000 1.087 40 H CA 2.396 58.455 56.048 0.018 0.000 1.291 40 H CB -0.269 29.508 29.762 0.025 0.000 1.369 40 H HN 0.071 nan 8.280 nan 0.000 0.492 41 V N 0.945 120.782 119.914 -0.128 0.000 2.255 41 V HA -0.271 3.847 4.120 -0.004 0.000 0.247 41 V C 2.873 178.882 176.094 -0.141 0.000 1.051 41 V CA 1.972 64.128 62.300 -0.240 0.000 1.018 41 V CB -0.886 30.753 31.823 -0.306 0.000 0.641 41 V HN 0.460 nan 8.190 nan 0.000 0.445 42 L N -0.597 120.587 121.223 -0.064 0.000 2.013 42 L HA -0.309 4.029 4.340 -0.004 0.000 0.212 42 L C 2.691 179.542 176.870 -0.033 0.000 1.073 42 L CA 2.164 56.987 54.840 -0.028 0.000 0.753 42 L CB -0.294 41.765 42.059 0.000 0.000 0.890 42 L HN 0.453 nan 8.230 nan 0.000 0.432 43 Q N -1.087 118.685 119.800 -0.047 0.000 2.079 43 Q HA -0.182 4.156 4.340 -0.004 0.000 0.200 43 Q C 2.126 178.081 176.000 -0.076 0.000 0.974 43 Q CA 1.732 57.507 55.803 -0.046 0.000 0.840 43 Q CB 0.153 28.875 28.738 -0.027 0.000 0.898 43 Q HN 0.398 nan 8.270 nan 0.000 0.430 44 V N 0.523 120.358 119.914 -0.131 0.000 2.453 44 V HA -0.190 3.927 4.120 -0.004 0.000 0.247 44 V C 2.192 178.300 176.094 0.023 0.000 1.048 44 V CA 1.513 63.768 62.300 -0.074 0.000 1.049 44 V CB -0.693 31.042 31.823 -0.147 0.000 0.672 44 V HN 0.453 nan 8.190 nan 0.000 0.457 45 A N -0.224 122.583 122.820 -0.021 0.000 1.902 45 A HA -0.146 4.172 4.320 -0.004 0.000 0.217 45 A C 2.213 179.778 177.584 -0.032 0.000 1.181 45 A CA 1.688 53.708 52.037 -0.028 0.000 0.623 45 A CB -0.473 18.544 19.000 0.028 0.000 0.818 45 A HN 0.481 nan 8.150 nan 0.000 0.443 46 L N -0.935 120.287 121.223 -0.001 0.000 2.056 46 L HA -0.158 4.180 4.340 -0.004 0.000 0.207 46 L C 3.136 179.991 176.870 -0.024 0.000 1.078 46 L CA 0.924 55.784 54.840 0.033 0.000 0.749 46 L CB -0.548 41.534 42.059 0.039 0.000 0.901 46 L HN 0.451 nan 8.230 nan 0.000 0.433 47 A N 0.110 122.880 122.820 -0.083 0.000 1.865 47 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 47 A C 2.062 179.495 177.584 -0.252 0.000 1.191 47 A CA 1.727 53.658 52.037 -0.177 0.000 0.623 47 A CB -0.983 17.870 19.000 -0.245 0.000 0.826 47 A HN 0.289 nan 8.150 nan 0.000 0.444 48 F N 0.221 119.997 119.950 -0.291 0.000 2.102 48 F HA -0.071 4.453 4.527 -0.004 0.000 0.298 48 F C 2.724 178.388 175.800 -0.226 0.000 1.105 48 F CA 1.357 59.124 58.000 -0.389 0.000 1.239 48 F CB -0.800 37.787 39.000 -0.689 0.000 0.991 48 F HN 0.306 nan 8.300 nan 0.000 0.474 49 G N 0.170 108.974 108.800 0.006 0.000 2.446 49 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.217 49 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.217 49 G C 1.665 176.564 174.900 -0.002 0.000 1.168 49 G CA 1.015 46.146 45.100 0.052 0.000 0.771 49 G HN 0.312 nan 8.290 nan 0.000 0.551 50 L N 0.519 121.714 121.223 -0.047 0.000 2.217 50 L HA 0.049 4.387 4.340 -0.004 0.000 0.211 50 L C 3.342 180.157 176.870 -0.093 0.000 1.107 50 L CA 0.702 55.484 54.840 -0.097 0.000 0.783 50 L CB -0.384 41.618 42.059 -0.095 0.000 0.919 50 L HN 0.329 nan 8.230 nan 0.000 0.442 51 A N 0.248 123.015 122.820 -0.088 0.000 1.898 51 A HA -0.197 4.121 4.320 -0.004 0.000 0.216 51 A C 2.189 179.840 177.584 0.111 0.000 1.181 51 A CA 1.368 53.365 52.037 -0.065 0.000 0.620 51 A CB -0.510 18.411 19.000 -0.132 0.000 0.819 51 A HN 0.293 nan 8.150 nan 0.000 0.442 52 L N -0.144 121.205 121.223 0.210 0.000 2.005 52 L HA 0.006 4.344 4.340 -0.004 0.000 0.207 52 L C 2.698 179.667 176.870 0.165 0.000 1.072 52 L CA 2.214 57.243 54.840 0.314 0.000 0.744 52 L CB -1.045 41.259 42.059 0.408 0.000 0.895 52 L HN 0.336 nan 8.230 nan 0.000 0.433 53 A N -1.613 121.246 122.820 0.064 0.000 1.948 53 A HA -0.238 4.079 4.320 -0.004 0.000 0.220 53 A C 2.259 179.833 177.584 -0.016 0.000 1.177 53 A CA 2.439 54.469 52.037 -0.013 0.000 0.636 53 A CB -1.231 17.681 19.000 -0.147 0.000 0.815 53 A HN 0.540 nan 8.150 nan 0.000 0.449 54 T N 0.349 114.885 114.554 -0.029 0.000 2.701 54 T HA -0.066 4.282 4.350 -0.004 0.000 0.263 54 T C 1.810 176.513 174.700 0.005 0.000 1.040 54 T CA 1.532 63.601 62.100 -0.051 0.000 1.147 54 T CB -0.382 68.414 68.868 -0.119 0.000 0.865 54 T HN 0.388 nan 8.240 nan 0.000 0.426 55 L N 0.798 122.065 121.223 0.073 0.000 2.141 55 L HA -0.039 4.298 4.340 -0.004 0.000 0.209 55 L C 2.589 179.538 176.870 0.132 0.000 1.094 55 L CA 0.653 55.575 54.840 0.137 0.000 0.763 55 L CB -0.605 41.591 42.059 0.228 0.000 0.908 55 L HN 0.131 nan 8.230 nan 0.000 0.437 56 V N -0.745 119.244 119.914 0.126 0.000 2.515 56 V HA -0.211 3.906 4.120 -0.004 0.000 0.250 56 V C 2.513 178.649 176.094 0.070 0.000 1.058 56 V CA 1.318 63.693 62.300 0.126 0.000 1.064 56 V CB -0.362 31.552 31.823 0.151 0.000 0.675 56 V HN 0.457 nan 8.190 nan 0.000 0.461 57 Q N -0.196 119.621 119.800 0.029 0.000 2.096 57 Q HA -0.020 4.317 4.340 -0.004 0.000 0.197 57 Q C 2.489 178.485 176.000 -0.007 0.000 0.964 57 Q CA 1.708 57.494 55.803 -0.029 0.000 0.838 57 Q CB -0.569 28.136 28.738 -0.055 0.000 0.906 57 Q HN 0.613 nan 8.270 nan 0.000 0.444 58 A N 0.727 123.575 122.820 0.047 0.000 1.883 58 A HA -0.114 4.203 4.320 -0.004 0.000 0.217 58 A C 1.887 179.606 177.584 0.225 0.000 1.186 58 A CA 2.209 54.307 52.037 0.102 0.000 0.624 58 A CB -0.212 18.837 19.000 0.083 0.000 0.822 58 A HN 0.293 nan 8.150 nan 0.000 0.444 59 V N -4.221 115.814 119.914 0.201 0.000 3.199 59 V HA 0.506 4.624 4.120 -0.004 0.000 0.331 59 V C 1.425 177.605 176.094 0.143 0.000 1.446 59 V CA 0.599 62.992 62.300 0.155 0.000 1.120 59 V CB -0.306 31.566 31.823 0.081 0.000 1.051 59 V HN 0.348 nan 8.190 nan 0.000 0.495 60 G N 1.818 110.745 108.800 0.211 0.000 2.422 60 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.218 60 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.218 60 G C 1.194 176.143 174.900 0.081 0.000 1.140 60 G CA 1.415 46.577 45.100 0.103 0.000 0.775 60 G HN 0.949 nan 8.290 nan 0.000 0.545 61 H N -1.299 117.726 119.070 -0.075 0.000 2.548 61 H HA 0.359 4.913 4.556 -0.004 0.000 0.268 61 H C 2.090 177.383 175.328 -0.058 0.000 0.975 61 H CA 0.119 56.121 56.048 -0.078 0.000 1.195 61 H CB 0.014 29.740 29.762 -0.060 0.000 1.397 61 H HN 0.383 nan 8.280 nan 0.000 0.572 62 I N 0.484 120.863 120.570 -0.318 0.000 3.081 62 I HA -0.022 4.146 4.170 -0.004 0.000 0.274 62 I C 1.405 177.426 176.117 -0.160 0.000 1.178 62 I CA 0.853 61.971 61.300 -0.303 0.000 1.460 62 I CB 0.400 38.187 38.000 -0.355 0.000 1.137 62 I HN 0.425 nan 8.210 nan 0.000 0.443 63 S N -1.222 114.405 115.700 -0.122 0.000 2.817 63 S HA 0.356 4.824 4.470 -0.004 0.000 0.262 63 S C 1.262 175.824 174.600 -0.064 0.000 1.051 63 S CA 0.372 58.504 58.200 -0.114 0.000 1.185 63 S CB 1.131 64.166 63.200 -0.275 0.000 1.152 63 S HN 0.471 nan 8.310 nan 0.000 0.653 64 G N 1.544 110.344 108.800 -0.001 0.000 2.175 64 G HA2 0.121 4.079 3.960 -0.004 0.000 0.244 64 G HA3 0.121 4.079 3.960 -0.004 0.000 0.244 64 G C 0.581 175.703 174.900 0.370 0.000 0.982 64 G CA 0.222 45.407 45.100 0.141 0.000 0.641 64 G HN 1.951 nan 8.290 nan 0.000 0.527 65 A N -0.960 121.983 122.820 0.205 0.000 2.091 65 A HA -0.103 4.215 4.320 -0.004 0.000 0.270 65 A C 1.016 178.838 177.584 0.396 0.000 1.368 65 A CA 2.181 54.352 52.037 0.224 0.000 0.745 65 A CB -1.640 17.485 19.000 0.208 0.000 1.173 65 A HN 1.332 nan 8.150 nan 0.000 0.322 66 H N 0.154 119.292 119.070 0.113 0.000 2.329 66 H HA 0.148 4.702 4.556 -0.004 0.000 0.306 66 H C 1.810 177.166 175.328 0.048 0.000 1.062 66 H CA 0.953 57.099 56.048 0.163 0.000 1.364 66 H CB -0.168 29.752 29.762 0.264 0.000 1.409 66 H HN 0.964 nan 8.280 nan 0.000 0.519 67 V N 1.210 121.186 119.914 0.104 0.000 3.473 67 V HA -0.284 3.833 4.120 -0.004 0.000 0.186 67 V C 0.094 176.122 176.094 -0.109 0.000 0.493 67 V CA 1.426 63.689 62.300 -0.061 0.000 1.050 67 V CB -1.824 29.910 31.823 -0.148 0.000 1.180 67 V HN 0.666 nan 8.190 nan 0.000 1.120 68 N N -1.607 117.114 118.700 0.036 0.000 2.697 68 N HA 0.290 5.028 4.740 -0.004 0.000 0.271 68 N C -1.762 173.801 175.510 0.089 0.000 1.149 68 N CA -1.282 51.781 53.050 0.020 0.000 0.939 68 N CB 2.445 40.963 38.487 0.052 0.000 1.534 68 N HN -0.165 nan 8.380 nan 0.000 0.556 69 P HA -0.122 nan 4.420 nan 0.000 0.215 69 P C 1.030 178.401 177.300 0.118 0.000 1.157 69 P CA 2.053 65.206 63.100 0.087 0.000 0.874 69 P CB 0.316 32.003 31.700 -0.022 0.000 0.790 70 A N -0.901 121.932 122.820 0.021 0.000 1.940 70 A HA -0.169 4.148 4.320 -0.004 0.000 0.219 70 A C 2.328 179.971 177.584 0.099 0.000 1.176 70 A CA 1.851 53.919 52.037 0.051 0.000 0.631 70 A CB -1.691 17.291 19.000 -0.030 0.000 0.814 70 A HN 0.049 nan 8.150 nan 0.000 0.446 71 V N -0.695 119.252 119.914 0.056 0.000 2.358 71 V HA -0.188 3.930 4.120 -0.004 0.000 0.246 71 V C 2.720 178.834 176.094 0.034 0.000 1.047 71 V CA 2.384 64.648 62.300 -0.060 0.000 1.035 71 V CB -1.104 30.671 31.823 -0.081 0.000 0.658 71 V HN 0.585 nan 8.190 nan 0.000 0.452 72 T N 0.126 114.834 114.554 0.257 0.000 2.746 72 T HA -0.188 4.159 4.350 -0.004 0.000 0.267 72 T C 1.674 176.562 174.700 0.314 0.000 1.039 72 T CA 1.915 64.293 62.100 0.465 0.000 1.142 72 T CB -0.378 68.795 68.868 0.508 0.000 0.866 72 T HN 0.477 nan 8.240 nan 0.000 0.444 73 F N 2.319 122.338 119.950 0.114 0.000 2.126 73 F HA -0.041 4.484 4.527 -0.004 0.000 0.299 73 F C 2.388 178.203 175.800 0.025 0.000 1.096 73 F CA 0.984 59.023 58.000 0.066 0.000 1.255 73 F CB -0.710 38.311 39.000 0.034 0.000 0.997 73 F HN 0.141 nan 8.300 nan 0.000 0.479 74 A N -0.001 122.795 122.820 -0.041 0.000 1.908 74 A HA -0.210 4.107 4.320 -0.004 0.000 0.218 74 A C 2.042 179.561 177.584 -0.109 0.000 1.181 74 A CA 1.886 53.775 52.037 -0.247 0.000 0.627 74 A CB -1.547 17.234 19.000 -0.364 0.000 0.818 74 A HN 0.427 nan 8.150 nan 0.000 0.445 75 F N -1.067 118.909 119.950 0.042 0.000 2.407 75 F HA 0.008 4.532 4.527 -0.004 0.000 0.299 75 F C 1.880 177.638 175.800 -0.071 0.000 1.097 75 F CA 0.788 58.782 58.000 -0.009 0.000 1.422 75 F CB -0.346 38.607 39.000 -0.078 0.000 1.067 75 F HN 0.247 nan 8.300 nan 0.000 0.539 76 L N 0.312 121.557 121.223 0.036 0.000 1.993 76 L HA -0.074 4.264 4.340 -0.004 0.000 0.206 76 L C 2.484 179.270 176.870 -0.140 0.000 1.074 76 L CA 1.662 56.467 54.840 -0.057 0.000 0.746 76 L CB -1.007 41.001 42.059 -0.086 0.000 0.896 76 L HN 0.052 nan 8.230 nan 0.000 0.435 77 V N -2.076 117.633 119.914 -0.342 0.000 3.026 77 V HA 0.010 4.127 4.120 -0.004 0.000 0.265 77 V C 1.924 177.915 176.094 -0.172 0.000 1.121 77 V CA 1.467 63.585 62.300 -0.303 0.000 1.142 77 V CB -1.749 29.773 31.823 -0.502 0.000 0.730 77 V HN 0.475 nan 8.190 nan 0.000 0.503 78 G N -1.028 107.721 108.800 -0.085 0.000 3.042 78 G HA2 0.165 4.122 3.960 -0.004 0.000 0.212 78 G HA3 0.165 4.122 3.960 -0.004 0.000 0.212 78 G C 0.710 175.617 174.900 0.011 0.000 1.166 78 G CA 0.483 45.590 45.100 0.012 0.000 0.767 78 G HN 0.750 nan 8.290 nan 0.000 0.546 79 S N -0.603 115.097 115.700 -0.001 0.000 3.706 79 S HA -0.191 4.277 4.470 -0.004 0.000 0.363 79 S C 1.091 175.693 174.600 0.003 0.000 0.999 79 S CA 1.007 59.210 58.200 0.005 0.000 1.143 79 S CB -1.489 61.722 63.200 0.018 0.000 0.902 79 S HN 0.740 nan 8.310 nan 0.000 0.476 80 Q N -0.747 119.060 119.800 0.012 0.000 2.189 80 Q HA 0.357 4.694 4.340 -0.004 0.000 0.223 80 Q C 0.560 176.519 176.000 -0.068 0.000 0.828 80 Q CA 0.376 56.162 55.803 -0.028 0.000 0.967 80 Q CB 0.535 29.256 28.738 -0.028 0.000 1.139 80 Q HN 0.896 nan 8.270 nan 0.000 0.497 81 M N -1.749 117.822 119.600 -0.048 0.000 2.644 81 M HA 0.542 5.019 4.480 -0.004 0.000 0.273 81 M C -0.715 175.549 176.300 -0.060 0.000 1.253 81 M CA -0.986 54.258 55.300 -0.093 0.000 0.852 81 M CB 1.855 34.358 32.600 -0.161 0.000 1.708 81 M HN -0.095 nan 8.290 nan 0.000 0.471 82 S N 0.847 116.509 115.700 -0.063 0.000 2.617 82 S HA 0.321 4.789 4.470 -0.004 0.000 0.269 82 S C 0.662 175.252 174.600 -0.017 0.000 1.292 82 S CA -0.762 57.423 58.200 -0.025 0.000 1.010 82 S CB 1.381 64.577 63.200 -0.006 0.000 0.944 82 S HN 0.859 nan 8.310 nan 0.000 0.536 83 L N 1.252 122.481 121.223 0.010 0.000 2.191 83 L HA 0.046 4.383 4.340 -0.004 0.000 0.212 83 L C 1.901 178.795 176.870 0.039 0.000 1.103 83 L CA 1.503 56.361 54.840 0.030 0.000 0.769 83 L CB -1.061 41.022 42.059 0.040 0.000 0.908 83 L HN 0.848 nan 8.230 nan 0.000 0.438 84 L N -0.605 120.642 121.223 0.041 0.000 2.044 84 L HA -0.114 4.223 4.340 -0.004 0.000 0.205 84 L C 2.704 179.613 176.870 0.066 0.000 1.075 84 L CA 1.621 56.501 54.840 0.068 0.000 0.747 84 L CB -0.654 41.455 42.059 0.083 0.000 0.903 84 L HN 0.248 nan 8.230 nan 0.000 0.435 85 R N -0.636 119.879 120.500 0.026 0.000 2.073 85 R HA -0.144 4.194 4.340 -0.004 0.000 0.234 85 R C 2.219 178.374 176.300 -0.242 0.000 1.134 85 R CA 1.350 57.386 56.100 -0.107 0.000 0.952 85 R CB -0.485 29.644 30.300 -0.285 0.000 0.850 85 R HN 0.540 nan 8.270 nan 0.000 0.433 86 A N 1.359 124.078 122.820 -0.168 0.000 1.869 86 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 86 A C 2.150 179.784 177.584 0.083 0.000 1.203 86 A CA 1.881 53.892 52.037 -0.043 0.000 0.638 86 A CB -0.745 18.278 19.000 0.038 0.000 0.831 86 A HN 0.353 nan 8.150 nan 0.000 0.450 87 I N -0.658 119.962 120.570 0.084 0.000 2.226 87 I HA -0.322 3.845 4.170 -0.004 0.000 0.245 87 I C 2.530 178.716 176.117 0.115 0.000 1.100 87 I CA 1.257 62.622 61.300 0.109 0.000 1.374 87 I CB -0.607 37.450 38.000 0.096 0.000 1.057 87 I HN 0.401 nan 8.210 nan 0.000 0.413 88 C N -0.188 119.169 119.300 0.096 0.000 2.440 88 C HA -0.176 4.281 4.460 -0.004 0.000 0.278 88 C C 2.757 177.825 174.990 0.129 0.000 1.295 88 C CA 0.367 59.434 59.018 0.080 0.000 1.738 88 C CB -1.012 26.726 27.740 -0.003 0.000 1.987 88 C HN 0.430 nan 8.230 nan 0.000 0.492 89 Y N 1.101 121.346 120.300 -0.092 0.000 2.145 89 Y HA -0.158 4.390 4.550 -0.004 0.000 0.286 89 Y C 2.597 178.500 175.900 0.006 0.000 1.145 89 Y CA 1.403 59.453 58.100 -0.085 0.000 1.148 89 Y CB -0.815 37.593 38.460 -0.086 0.000 0.981 89 Y HN 0.304 nan 8.280 nan 0.000 0.507 90 M N -1.578 118.158 119.600 0.225 0.000 2.175 90 M HA -0.187 4.290 4.480 -0.004 0.000 0.264 90 M C 2.062 178.443 176.300 0.135 0.000 1.063 90 M CA 1.131 56.535 55.300 0.173 0.000 1.119 90 M CB -0.573 32.141 32.600 0.189 0.000 1.377 90 M HN 0.037 nan 8.290 nan 0.000 0.415 91 V N 0.535 120.524 119.914 0.125 0.000 2.307 91 V HA -0.240 3.878 4.120 -0.004 0.000 0.245 91 V C 2.678 178.847 176.094 0.125 0.000 1.045 91 V CA 2.079 64.447 62.300 0.113 0.000 1.024 91 V CB -1.124 30.760 31.823 0.102 0.000 0.651 91 V HN 0.513 nan 8.190 nan 0.000 0.449 92 A N -0.750 122.133 122.820 0.104 0.000 1.902 92 A HA -0.301 4.016 4.320 -0.004 0.000 0.217 92 A C 2.148 179.810 177.584 0.129 0.000 1.181 92 A CA 2.067 54.187 52.037 0.138 0.000 0.623 92 A CB -0.477 18.537 19.000 0.025 0.000 0.818 92 A HN 0.649 nan 8.150 nan 0.000 0.443 93 Q N -0.475 119.360 119.800 0.058 0.000 2.119 93 Q HA -0.009 4.328 4.340 -0.004 0.000 0.201 93 Q C 2.056 178.101 176.000 0.076 0.000 0.972 93 Q CA 1.310 57.129 55.803 0.027 0.000 0.847 93 Q CB -0.281 28.478 28.738 0.034 0.000 0.903 93 Q HN 0.667 nan 8.270 nan 0.000 0.433 94 L N -0.273 121.026 121.223 0.127 0.000 2.027 94 L HA -0.182 4.156 4.340 -0.004 0.000 0.206 94 L C 1.957 178.974 176.870 0.245 0.000 1.074 94 L CA 0.608 55.565 54.840 0.196 0.000 0.745 94 L CB -0.250 41.889 42.059 0.132 0.000 0.898 94 L HN 0.243 nan 8.230 nan 0.000 0.433 95 L N -0.224 121.130 121.223 0.220 0.000 2.109 95 L HA -0.040 4.298 4.340 -0.004 0.000 0.207 95 L C 2.596 179.555 176.870 0.150 0.000 1.086 95 L CA 1.788 56.783 54.840 0.258 0.000 0.760 95 L CB -1.546 40.704 42.059 0.317 0.000 0.910 95 L HN 0.162 nan 8.230 nan 0.000 0.437 96 G N -0.867 107.903 108.800 -0.049 0.000 2.446 96 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.217 96 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.217 96 G C 1.720 176.461 174.900 -0.265 0.000 1.168 96 G CA 0.965 45.701 45.100 -0.607 0.000 0.771 96 G HN 0.486 nan 8.290 nan 0.000 0.551 97 A N 0.201 123.002 122.820 -0.030 0.000 1.851 97 A HA 0.015 4.332 4.320 -0.004 0.000 0.216 97 A C 2.627 180.263 177.584 0.087 0.000 1.195 97 A CA 2.103 54.190 52.037 0.084 0.000 0.622 97 A CB -0.932 18.179 19.000 0.185 0.000 0.831 97 A HN 0.314 nan 8.150 nan 0.000 0.444 98 V N 0.039 120.030 119.914 0.128 0.000 2.317 98 V HA -0.339 3.778 4.120 -0.004 0.000 0.251 98 V C 3.047 179.177 176.094 0.059 0.000 1.065 98 V CA 2.277 64.637 62.300 0.100 0.000 1.049 98 V CB -1.405 30.510 31.823 0.153 0.000 0.651 98 V HN 0.658 nan 8.190 nan 0.000 0.450 99 A N 0.395 123.236 122.820 0.034 0.000 1.877 99 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 99 A C 2.461 180.059 177.584 0.024 0.000 1.186 99 A CA 2.008 54.057 52.037 0.019 0.000 0.620 99 A CB -1.335 17.651 19.000 -0.025 0.000 0.822 99 A HN 0.541 nan 8.150 nan 0.000 0.443 100 G N -0.551 108.250 108.800 0.003 0.000 2.440 100 G HA2 -0.019 3.938 3.960 -0.004 0.000 0.218 100 G HA3 -0.019 3.938 3.960 -0.004 0.000 0.218 100 G C 1.729 176.754 174.900 0.209 0.000 1.154 100 G CA 1.538 46.711 45.100 0.123 0.000 0.767 100 G HN 0.828 nan 8.290 nan 0.000 0.552 101 A N 1.032 123.924 122.820 0.120 0.000 1.930 101 A HA 0.312 4.629 4.320 -0.004 0.000 0.217 101 A C 2.798 180.451 177.584 0.114 0.000 1.175 101 A CA 2.155 54.247 52.037 0.092 0.000 0.627 101 A CB -0.708 18.321 19.000 0.049 0.000 0.815 101 A HN 0.730 nan 8.150 nan 0.000 0.443 102 A N -0.387 122.489 122.820 0.093 0.000 1.845 102 A HA -0.028 4.290 4.320 -0.004 0.000 0.215 102 A C 2.178 179.861 177.584 0.165 0.000 1.195 102 A CA 1.843 53.931 52.037 0.084 0.000 0.616 102 A CB -1.143 17.884 19.000 0.044 0.000 0.832 102 A HN 0.464 nan 8.150 nan 0.000 0.443 103 V N 0.475 120.490 119.914 0.168 0.000 2.469 103 V HA -0.244 3.873 4.120 -0.004 0.000 0.251 103 V C 2.452 178.750 176.094 0.339 0.000 1.064 103 V CA 1.759 64.177 62.300 0.197 0.000 1.066 103 V CB -0.827 31.049 31.823 0.088 0.000 0.667 103 V HN 0.601 nan 8.190 nan 0.000 0.461 104 L N -0.723 120.724 121.223 0.373 0.000 2.027 104 L HA -0.203 4.134 4.340 -0.004 0.000 0.206 104 L C 2.494 179.426 176.870 0.102 0.000 1.074 104 L CA 2.447 57.377 54.840 0.149 0.000 0.745 104 L CB -0.599 41.399 42.059 -0.102 0.000 0.898 104 L HN 0.467 nan 8.230 nan 0.000 0.433 105 Y N 1.217 121.527 120.300 0.016 0.000 2.128 105 Y HA -0.310 4.238 4.550 -0.004 0.000 0.284 105 Y C 3.049 178.958 175.900 0.015 0.000 1.154 105 Y CA 2.245 60.345 58.100 -0.001 0.000 1.149 105 Y CB -0.450 38.011 38.460 0.000 0.000 0.976 105 Y HN 0.436 nan 8.280 nan 0.000 0.505 106 S N -1.210 114.671 115.700 0.302 0.000 2.419 106 S HA -0.127 4.340 4.470 -0.004 0.000 0.233 106 S C 1.563 176.205 174.600 0.070 0.000 1.016 106 S CA 1.498 59.816 58.200 0.196 0.000 0.974 106 S CB -0.911 62.398 63.200 0.183 0.000 0.786 106 S HN 0.202 nan 8.310 nan 0.000 0.492 107 V N 0.724 120.680 119.914 0.070 0.000 3.578 107 V HA 0.267 4.384 4.120 -0.004 0.000 0.290 107 V C 1.012 177.093 176.094 -0.023 0.000 1.376 107 V CA 0.581 62.907 62.300 0.043 0.000 1.083 107 V CB -0.059 31.832 31.823 0.112 0.000 0.911 107 V HN 0.590 nan 8.190 nan 0.000 0.433 108 T N 1.958 116.461 114.554 -0.084 0.000 2.829 108 T HA 0.470 4.818 4.350 -0.004 0.000 0.282 108 T C -2.801 171.797 174.700 -0.169 0.000 0.990 108 T CA -1.939 60.084 62.100 -0.128 0.000 1.028 108 T CB 1.692 70.468 68.868 -0.154 0.000 0.951 108 T HN 0.054 nan 8.240 nan 0.000 0.460 109 P HA 0.307 nan 4.420 nan 0.000 0.271 109 P C -2.443 174.765 177.300 -0.153 0.000 1.216 109 P CA -1.138 61.887 63.100 -0.125 0.000 0.776 109 P CB 0.019 31.668 31.700 -0.086 0.000 0.881 110 P HA -0.017 nan 4.420 nan 0.000 0.285 110 P C 0.605 177.840 177.300 -0.109 0.000 1.282 110 P CA 0.627 63.636 63.100 -0.151 0.000 0.778 110 P CB -0.003 31.624 31.700 -0.121 0.000 1.222 111 A N -2.422 120.342 122.820 -0.093 0.000 2.617 111 A HA -0.271 4.047 4.320 -0.004 0.000 0.236 111 A C 1.670 179.198 177.584 -0.094 0.000 0.514 111 A CA 2.314 54.297 52.037 -0.090 0.000 1.126 111 A CB -2.886 16.063 19.000 -0.085 0.000 1.393 111 A HN 0.321 nan 8.150 nan 0.000 0.693 112 V N -0.002 119.857 119.914 -0.092 0.000 3.174 112 V HA -0.046 4.071 4.120 -0.004 0.000 0.254 112 V C 2.280 178.330 176.094 -0.072 0.000 1.120 112 V CA 1.768 64.020 62.300 -0.079 0.000 1.114 112 V CB -0.542 31.234 31.823 -0.078 0.000 0.756 112 V HN 0.606 nan 8.190 nan 0.000 0.467 113 R N 0.376 120.820 120.500 -0.094 0.000 2.105 113 R HA 0.004 4.341 4.340 -0.004 0.000 0.239 113 R C 1.838 178.123 176.300 -0.026 0.000 1.135 113 R CA 0.996 57.046 56.100 -0.082 0.000 0.967 113 R CB -0.581 29.637 30.300 -0.136 0.000 0.861 113 R HN 0.588 nan 8.270 nan 0.000 0.442 114 G N 1.472 110.258 108.800 -0.023 0.000 2.651 114 G HA2 -0.437 3.521 3.960 -0.004 0.000 0.315 114 G HA3 -0.437 3.521 3.960 -0.004 0.000 0.315 114 G C 0.103 175.019 174.900 0.028 0.000 1.258 114 G CA 0.812 45.917 45.100 0.009 0.000 1.002 114 G HN 0.586 nan 8.290 nan 0.000 0.551 115 N N 0.752 119.478 118.700 0.042 0.000 2.321 115 N HA 0.455 5.192 4.740 -0.004 0.000 0.242 115 N C 0.870 176.390 175.510 0.018 0.000 1.141 115 N CA 0.460 53.526 53.050 0.028 0.000 0.864 115 N CB 0.225 38.727 38.487 0.025 0.000 1.100 115 N HN 1.186 nan 8.380 nan 0.000 0.510 116 L N -0.477 120.763 121.223 0.030 0.000 3.678 116 L HA -0.316 4.022 4.340 -0.004 0.000 0.425 116 L C 0.391 177.273 176.870 0.019 0.000 1.240 116 L CA 0.306 55.160 54.840 0.023 0.000 0.876 116 L CB -2.082 39.997 42.059 0.033 0.000 1.766 116 L HN 0.528 nan 8.230 nan 0.000 0.917 117 A N -0.842 122.002 122.820 0.039 0.000 2.687 117 A HA -0.202 4.116 4.320 -0.004 0.000 0.299 117 A C 0.259 177.851 177.584 0.013 0.000 1.497 117 A CA 0.993 53.064 52.037 0.057 0.000 0.751 117 A CB -1.259 17.796 19.000 0.092 0.000 1.048 117 A HN 0.686 nan 8.150 nan 0.000 0.464 118 L N 0.847 122.060 121.223 -0.017 0.000 2.455 118 L HA 0.245 4.582 4.340 -0.004 0.000 0.272 118 L C 0.529 177.328 176.870 -0.119 0.000 1.174 118 L CA 0.053 54.847 54.840 -0.076 0.000 0.869 118 L CB 0.215 42.230 42.059 -0.074 0.000 1.130 118 L HN 0.482 nan 8.230 nan 0.000 0.474 119 N N 3.202 121.740 118.700 -0.270 0.000 2.454 119 N HA 0.078 4.816 4.740 -0.004 0.000 0.260 119 N C -0.593 174.747 175.510 -0.284 0.000 1.218 119 N CA 0.384 53.141 53.050 -0.488 0.000 0.904 119 N CB 0.468 38.188 38.487 -1.278 0.000 1.065 119 N HN 0.673 nan 8.380 nan 0.000 0.462 120 T N 2.734 117.272 114.554 -0.028 0.000 2.933 120 T HA 0.336 4.684 4.350 -0.004 0.000 0.305 120 T C -0.221 174.619 174.700 0.234 0.000 1.092 120 T CA -0.704 61.486 62.100 0.149 0.000 1.008 120 T CB 1.450 70.366 68.868 0.080 0.000 1.102 120 T HN 0.068 nan 8.240 nan 0.000 0.469 121 L N 2.380 123.755 121.223 0.254 0.000 2.418 121 L HA 0.392 4.729 4.340 -0.004 0.000 0.265 121 L C 0.552 177.519 176.870 0.161 0.000 1.143 121 L CA -0.241 54.727 54.840 0.212 0.000 0.809 121 L CB 0.083 42.245 42.059 0.172 0.000 1.124 121 L HN 0.758 nan 8.230 nan 0.000 0.456 122 H N 3.363 122.466 119.070 0.055 0.000 2.610 122 H HA 0.188 4.741 4.556 -0.004 0.000 0.336 122 H C -1.628 173.703 175.328 0.005 0.000 1.087 122 H CA -1.076 54.972 56.048 -0.001 0.000 1.405 122 H CB 1.155 30.887 29.762 -0.049 0.000 1.460 122 H HN 0.313 nan 8.280 nan 0.000 0.538 123 P HA -0.174 nan 4.420 nan 0.000 0.218 123 P C 1.054 178.285 177.300 -0.115 0.000 1.154 123 P CA 2.198 65.162 63.100 -0.227 0.000 0.872 123 P CB 0.109 31.623 31.700 -0.309 0.000 0.790 124 G N -1.632 107.107 108.800 -0.101 0.000 3.026 124 G HA2 0.108 4.066 3.960 -0.004 0.000 0.208 124 G HA3 0.108 4.066 3.960 -0.004 0.000 0.208 124 G C 0.040 174.999 174.900 0.099 0.000 1.169 124 G CA 0.022 45.144 45.100 0.037 0.000 0.788 124 G HN 0.183 nan 8.290 nan 0.000 0.533 125 V N 1.761 121.750 119.914 0.125 0.000 2.347 125 V HA 0.381 4.499 4.120 -0.004 0.000 0.280 125 V C 0.645 176.799 176.094 0.100 0.000 1.021 125 V CA -0.954 61.432 62.300 0.142 0.000 0.847 125 V CB 1.155 33.105 31.823 0.212 0.000 0.990 125 V HN 0.369 nan 8.190 nan 0.000 0.444 126 S N 4.284 120.033 115.700 0.082 0.000 2.584 126 S HA 0.144 4.612 4.470 -0.004 0.000 0.270 126 S C 1.366 176.009 174.600 0.073 0.000 1.346 126 S CA 0.303 58.542 58.200 0.065 0.000 1.018 126 S CB 1.587 64.819 63.200 0.053 0.000 0.899 126 S HN 0.924 nan 8.310 nan 0.000 0.542 127 V N 2.465 122.422 119.914 0.073 0.000 2.626 127 V HA 0.100 4.217 4.120 -0.004 0.000 0.252 127 V C 1.940 178.090 176.094 0.093 0.000 1.067 127 V CA 2.416 64.768 62.300 0.088 0.000 1.081 127 V CB -1.423 30.467 31.823 0.112 0.000 0.686 127 V HN 1.034 nan 8.190 nan 0.000 0.468 128 G N -0.996 107.854 108.800 0.083 0.000 2.394 128 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.215 128 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.215 128 G C 1.457 176.391 174.900 0.057 0.000 1.165 128 G CA 0.812 45.962 45.100 0.083 0.000 0.784 128 G HN 0.582 nan 8.290 nan 0.000 0.535 129 Q N 0.191 120.020 119.800 0.049 0.000 2.079 129 Q HA 0.046 4.383 4.340 -0.004 0.000 0.200 129 Q C 2.983 178.994 176.000 0.017 0.000 0.974 129 Q CA 1.118 56.940 55.803 0.032 0.000 0.840 129 Q CB -0.231 28.540 28.738 0.055 0.000 0.898 129 Q HN 0.459 nan 8.270 nan 0.000 0.430 130 A N 0.449 123.290 122.820 0.035 0.000 1.972 130 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 130 A C 2.141 179.695 177.584 -0.048 0.000 1.169 130 A CA 1.711 53.754 52.037 0.010 0.000 0.635 130 A CB -0.592 18.419 19.000 0.017 0.000 0.810 130 A HN 0.285 nan 8.150 nan 0.000 0.446 131 T N -0.114 114.421 114.554 -0.031 0.000 2.942 131 T HA 0.060 4.407 4.350 -0.004 0.000 0.265 131 T C 1.713 176.406 174.700 -0.012 0.000 1.062 131 T CA 1.119 63.186 62.100 -0.056 0.000 1.139 131 T CB -0.260 68.609 68.868 0.001 0.000 0.883 131 T HN 0.435 nan 8.240 nan 0.000 0.468 132 I N 0.647 121.229 120.570 0.021 0.000 2.353 132 I HA -0.096 4.072 4.170 -0.004 0.000 0.248 132 I C 2.373 178.543 176.117 0.089 0.000 1.119 132 I CA 0.664 62.009 61.300 0.075 0.000 1.417 132 I CB -0.264 37.751 38.000 0.026 0.000 1.078 132 I HN 0.080 nan 8.210 nan 0.000 0.421 133 V N 0.610 120.516 119.914 -0.014 0.000 2.261 133 V HA -0.242 3.875 4.120 -0.004 0.000 0.246 133 V C 2.491 178.628 176.094 0.072 0.000 1.047 133 V CA 1.720 64.012 62.300 -0.012 0.000 1.015 133 V CB -0.565 31.189 31.823 -0.114 0.000 0.642 133 V HN 0.378 nan 8.190 nan 0.000 0.446 134 E N -0.200 120.008 120.200 0.013 0.000 2.160 134 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 134 E C 2.111 178.717 176.600 0.011 0.000 0.991 134 E CA 1.270 57.665 56.400 -0.008 0.000 0.810 134 E CB -0.229 29.415 29.700 -0.092 0.000 0.742 134 E HN 0.593 nan 8.360 nan 0.000 0.466 135 I N -0.175 120.422 120.570 0.046 0.000 2.202 135 I HA -0.246 3.922 4.170 -0.004 0.000 0.242 135 I C 2.089 178.227 176.117 0.035 0.000 1.091 135 I CA 0.873 62.192 61.300 0.031 0.000 1.368 135 I CB -0.263 37.773 38.000 0.060 0.000 1.058 135 I HN -0.011 nan 8.210 nan 0.000 0.410 136 F N 0.907 120.809 119.950 -0.080 0.000 2.171 136 F HA -0.172 4.352 4.527 -0.004 0.000 0.300 136 F C 2.296 178.041 175.800 -0.090 0.000 1.090 136 F CA 1.312 59.250 58.000 -0.102 0.000 1.293 136 F CB -0.677 38.231 39.000 -0.154 0.000 1.013 136 F HN -0.056 nan 8.300 nan 0.000 0.486 137 L N -0.922 120.370 121.223 0.115 0.000 1.989 137 L HA -0.248 4.089 4.340 -0.004 0.000 0.211 137 L C 2.302 179.204 176.870 0.054 0.000 1.071 137 L CA 1.944 56.819 54.840 0.058 0.000 0.749 137 L CB -1.450 40.631 42.059 0.036 0.000 0.890 137 L HN 0.089 nan 8.230 nan 0.000 0.431 138 T N 0.235 114.813 114.554 0.040 0.000 2.904 138 T HA -0.115 4.232 4.350 -0.004 0.000 0.267 138 T C 1.791 176.510 174.700 0.031 0.000 1.059 138 T CA 0.863 63.016 62.100 0.087 0.000 1.137 138 T CB -0.176 68.708 68.868 0.027 0.000 0.879 138 T HN 0.110 nan 8.240 nan 0.000 0.467 139 L N 2.392 123.575 121.223 -0.067 0.000 2.017 139 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 139 L C 2.427 179.217 176.870 -0.134 0.000 1.073 139 L CA 1.998 56.739 54.840 -0.165 0.000 0.745 139 L CB -1.118 40.768 42.059 -0.288 0.000 0.894 139 L HN 0.308 nan 8.230 nan 0.000 0.432 140 Q N -1.512 118.249 119.800 -0.064 0.000 2.167 140 Q HA -0.208 4.130 4.340 -0.004 0.000 0.202 140 Q C 2.035 178.063 176.000 0.046 0.000 0.970 140 Q CA 1.964 57.753 55.803 -0.023 0.000 0.855 140 Q CB -1.340 27.402 28.738 0.007 0.000 0.911 140 Q HN 0.448 nan 8.270 nan 0.000 0.438 141 F N 1.257 121.154 119.950 -0.089 0.000 2.051 141 F HA -0.116 4.409 4.527 -0.004 0.000 0.296 141 F C 1.941 177.659 175.800 -0.137 0.000 1.122 141 F CA 1.120 59.076 58.000 -0.072 0.000 1.201 141 F CB -0.604 38.369 39.000 -0.046 0.000 0.978 141 F HN -0.013 nan 8.300 nan 0.000 0.472 142 V N 0.654 120.384 119.914 -0.306 0.000 2.407 142 V HA -0.257 3.860 4.120 -0.004 0.000 0.248 142 V C 2.425 178.221 176.094 -0.497 0.000 1.055 142 V CA 1.636 63.618 62.300 -0.529 0.000 1.049 142 V CB -0.899 30.617 31.823 -0.511 0.000 0.662 142 V HN 0.453 nan 8.190 nan 0.000 0.455 143 L N 0.026 121.029 121.223 -0.367 0.000 2.079 143 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 143 L C 2.357 179.077 176.870 -0.251 0.000 1.081 143 L CA 2.314 56.972 54.840 -0.304 0.000 0.752 143 L CB -1.225 40.734 42.059 -0.166 0.000 0.896 143 L HN 0.445 nan 8.230 nan 0.000 0.433 144 C N -0.727 118.460 119.300 -0.188 0.000 2.457 144 C HA -0.052 4.405 4.460 -0.004 0.000 0.278 144 C C 2.706 177.582 174.990 -0.189 0.000 1.309 144 C CA 0.535 59.482 59.018 -0.118 0.000 1.735 144 C CB -0.901 26.828 27.740 -0.019 0.000 1.992 144 C HN 0.614 nan 8.230 nan 0.000 0.493 145 I N -0.289 120.065 120.570 -0.359 0.000 2.163 145 I HA -0.144 4.023 4.170 -0.004 0.000 0.240 145 I C 2.368 178.231 176.117 -0.423 0.000 1.081 145 I CA 1.849 62.836 61.300 -0.522 0.000 1.353 145 I CB -0.627 36.905 38.000 -0.780 0.000 1.054 145 I HN 0.272 nan 8.210 nan 0.000 0.407 146 F N 0.895 120.439 119.950 -0.678 0.000 2.069 146 F HA -0.299 4.226 4.527 -0.004 0.000 0.298 146 F C 2.694 178.090 175.800 -0.674 0.000 1.113 146 F CA 1.259 58.851 58.000 -0.680 0.000 1.214 146 F CB -0.407 38.047 39.000 -0.910 0.000 0.978 146 F HN 0.040 nan 8.300 nan 0.000 0.474 147 A N -0.056 122.413 122.820 -0.585 0.000 1.908 147 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 147 A C 2.149 179.752 177.584 0.031 0.000 1.181 147 A CA 2.383 54.267 52.037 -0.254 0.000 0.627 147 A CB -1.423 17.553 19.000 -0.039 0.000 0.818 147 A HN 0.458 nan 8.150 nan 0.000 0.445 148 T N -4.732 109.848 114.554 0.044 0.000 3.023 148 T HA -0.034 4.314 4.350 -0.004 0.000 0.266 148 T C 1.633 176.487 174.700 0.257 0.000 1.093 148 T CA 1.123 63.314 62.100 0.152 0.000 1.129 148 T CB -0.394 68.575 68.868 0.167 0.000 0.899 148 T HN 0.362 nan 8.240 nan 0.000 0.491 149 Y N 1.601 121.883 120.300 -0.031 0.000 2.490 149 Y HA 0.292 4.839 4.550 -0.004 0.000 0.285 149 Y C 1.065 176.946 175.900 -0.032 0.000 1.117 149 Y CA -1.113 56.969 58.100 -0.029 0.000 1.262 149 Y CB -0.542 37.904 38.460 -0.023 0.000 1.043 149 Y HN 0.221 nan 8.280 nan 0.000 0.553 150 D N 1.902 122.389 120.400 0.143 0.000 2.479 150 D HA -0.095 4.542 4.640 -0.004 0.000 0.257 150 D C 1.361 177.723 176.300 0.105 0.000 1.230 150 D CA 0.237 54.307 54.000 0.117 0.000 0.912 150 D CB 0.580 41.516 40.800 0.226 0.000 1.130 150 D HN 0.431 nan 8.370 nan 0.000 0.515 151 E N 4.462 124.695 120.200 0.054 0.000 2.268 151 E HA -0.208 4.139 4.350 -0.004 0.000 0.195 151 E C 0.871 177.515 176.600 0.073 0.000 0.995 151 E CA 0.674 57.100 56.400 0.043 0.000 0.836 151 E CB -0.212 29.494 29.700 0.009 0.000 0.763 151 E HN 0.522 nan 8.360 nan 0.000 0.491 152 R N 1.222 121.780 120.500 0.096 0.000 2.328 152 R HA 0.052 4.389 4.340 -0.004 0.000 0.206 152 R C 0.396 176.852 176.300 0.260 0.000 0.990 152 R CA 0.348 56.542 56.100 0.157 0.000 1.085 152 R CB -0.250 30.119 30.300 0.113 0.000 0.998 152 R HN 0.195 nan 8.270 nan 0.000 0.484 153 R N -1.308 119.320 120.500 0.213 0.000 2.831 153 R HA 0.322 4.659 4.340 -0.004 0.000 0.266 153 R C -1.115 175.256 176.300 0.119 0.000 1.051 153 R CA -1.241 54.974 56.100 0.192 0.000 0.943 153 R CB -0.063 30.394 30.300 0.262 0.000 1.228 153 R HN -0.205 nan 8.270 nan 0.000 0.467 154 N N -1.446 117.309 118.700 0.092 0.000 4.128 154 N HA -0.128 4.609 4.740 -0.004 0.000 0.324 154 N C 0.185 175.725 175.510 0.051 0.000 1.640 154 N CA 1.823 54.912 53.050 0.065 0.000 3.198 154 N CB -0.052 38.476 38.487 0.068 0.000 0.247 154 N HN 0.965 nan 8.380 nan 0.000 0.937 155 G N 0.190 109.013 108.800 0.038 0.000 3.528 155 G HA2 0.147 4.105 3.960 -0.004 0.000 0.266 155 G HA3 0.147 4.105 3.960 -0.004 0.000 0.266 155 G C 0.437 175.352 174.900 0.026 0.000 1.004 155 G CA -0.255 44.862 45.100 0.029 0.000 0.853 155 G HN 0.452 nan 8.290 nan 0.000 0.501 156 R N 0.142 120.661 120.500 0.032 0.000 2.662 156 R HA 0.402 4.739 4.340 -0.004 0.000 0.396 156 R C 1.252 177.575 176.300 0.039 0.000 1.096 156 R CA -0.236 55.882 56.100 0.031 0.000 1.081 156 R CB 0.243 30.561 30.300 0.029 0.000 1.382 156 R HN 0.202 nan 8.270 nan 0.000 0.580 157 L N -0.103 121.145 121.223 0.042 0.000 2.156 157 L HA 0.047 4.385 4.340 -0.004 0.000 0.208 157 L C 1.315 178.213 176.870 0.047 0.000 1.095 157 L CA 1.177 56.048 54.840 0.051 0.000 0.770 157 L CB -0.305 41.786 42.059 0.053 0.000 0.914 157 L HN 0.507 nan 8.230 nan 0.000 0.439 158 G N -0.352 108.468 108.800 0.034 0.000 2.539 158 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.256 158 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.256 158 G C -0.040 174.872 174.900 0.020 0.000 1.233 158 G CA -0.049 45.069 45.100 0.029 0.000 0.936 158 G HN 0.284 nan 8.290 nan 0.000 0.571 159 S N 0.049 115.759 115.700 0.016 0.000 2.474 159 S HA 0.408 4.876 4.470 -0.004 0.000 0.276 159 S C 1.724 176.336 174.600 0.020 0.000 1.227 159 S CA 0.539 58.738 58.200 -0.000 0.000 1.050 159 S CB 1.054 64.241 63.200 -0.023 0.000 0.939 159 S HN 2.101 nan 8.310 nan 0.000 0.490 160 V N 4.335 124.263 119.914 0.024 0.000 2.871 160 V HA 0.151 4.268 4.120 -0.004 0.000 0.256 160 V C 2.197 178.344 176.094 0.089 0.000 1.082 160 V CA 1.567 63.910 62.300 0.072 0.000 1.105 160 V CB -1.364 30.509 31.823 0.083 0.000 0.713 160 V HN 0.883 nan 8.190 nan 0.000 0.473 161 A N 0.541 123.385 122.820 0.039 0.000 1.902 161 A HA -0.032 4.285 4.320 -0.004 0.000 0.217 161 A C 2.294 179.874 177.584 -0.007 0.000 1.181 161 A CA 2.109 54.170 52.037 0.040 0.000 0.623 161 A CB -0.628 18.371 19.000 -0.003 0.000 0.818 161 A HN 0.550 nan 8.150 nan 0.000 0.443 162 L N -0.952 120.225 121.223 -0.077 0.000 2.056 162 L HA -0.157 4.181 4.340 -0.004 0.000 0.207 162 L C 3.066 179.852 176.870 -0.141 0.000 1.078 162 L CA 1.130 55.825 54.840 -0.241 0.000 0.749 162 L CB -0.528 41.382 42.059 -0.249 0.000 0.901 162 L HN 0.470 nan 8.230 nan 0.000 0.433 163 A N -0.411 122.433 122.820 0.039 0.000 1.873 163 A HA -0.214 4.104 4.320 -0.004 0.000 0.218 163 A C 2.217 179.907 177.584 0.177 0.000 1.193 163 A CA 2.158 54.282 52.037 0.146 0.000 0.629 163 A CB -0.985 18.092 19.000 0.129 0.000 0.826 163 A HN 0.256 nan 8.150 nan 0.000 0.447 164 V N -0.076 119.932 119.914 0.157 0.000 2.287 164 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 164 V C 2.838 179.124 176.094 0.320 0.000 1.053 164 V CA 2.103 64.534 62.300 0.219 0.000 1.027 164 V CB -1.553 30.382 31.823 0.187 0.000 0.646 164 V HN 0.648 nan 8.190 nan 0.000 0.447 165 G N -0.769 108.135 108.800 0.172 0.000 2.446 165 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.217 165 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.217 165 G C 1.407 176.412 174.900 0.175 0.000 1.168 165 G CA 0.804 45.975 45.100 0.117 0.000 0.771 165 G HN 0.429 nan 8.290 nan 0.000 0.551 166 F N 1.261 121.285 119.950 0.122 0.000 2.365 166 F HA 0.035 4.559 4.527 -0.004 0.000 0.300 166 F C 2.922 178.787 175.800 0.110 0.000 1.090 166 F CA 0.646 58.700 58.000 0.091 0.000 1.408 166 F CB -0.619 38.425 39.000 0.073 0.000 1.060 166 F HN 0.234 nan 8.300 nan 0.000 0.534 167 S N -0.004 115.906 115.700 0.351 0.000 2.368 167 S HA -0.144 4.324 4.470 -0.004 0.000 0.224 167 S C 2.162 176.898 174.600 0.227 0.000 1.029 167 S CA 0.817 59.201 58.200 0.306 0.000 0.988 167 S CB -0.463 62.980 63.200 0.405 0.000 0.838 167 S HN 0.249 nan 8.310 nan 0.000 0.462 168 L N 1.688 123.013 121.223 0.170 0.000 2.046 168 L HA -0.017 4.320 4.340 -0.004 0.000 0.208 168 L C 2.447 179.363 176.870 0.076 0.000 1.077 168 L CA 2.247 57.026 54.840 -0.101 0.000 0.747 168 L CB -1.396 40.599 42.059 -0.106 0.000 0.896 168 L HN 0.280 nan 8.230 nan 0.000 0.432 169 T N 0.017 114.644 114.554 0.123 0.000 2.720 169 T HA -0.199 4.148 4.350 -0.004 0.000 0.268 169 T C 1.927 176.713 174.700 0.143 0.000 1.037 169 T CA 1.587 63.758 62.100 0.119 0.000 1.144 169 T CB -0.369 68.631 68.868 0.220 0.000 0.864 169 T HN 0.304 nan 8.240 nan 0.000 0.444 170 L N 0.833 122.142 121.223 0.143 0.000 2.012 170 L HA -0.095 4.242 4.340 -0.004 0.000 0.210 170 L C 2.703 179.660 176.870 0.144 0.000 1.073 170 L CA 2.079 56.991 54.840 0.120 0.000 0.748 170 L CB -1.226 40.895 42.059 0.103 0.000 0.891 170 L HN 0.408 nan 8.230 nan 0.000 0.431 171 G N -1.548 107.330 108.800 0.130 0.000 2.442 171 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.219 171 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.219 171 G C 1.117 176.062 174.900 0.076 0.000 1.141 171 G CA 1.022 46.180 45.100 0.097 0.000 0.763 171 G HN 0.499 nan 8.290 nan 0.000 0.554 172 H N -0.112 118.934 119.070 -0.039 0.000 2.372 172 H HA 0.199 4.753 4.556 -0.004 0.000 0.301 172 H C 2.651 177.933 175.328 -0.077 0.000 1.065 172 H CA 0.678 56.671 56.048 -0.092 0.000 1.364 172 H CB -0.279 29.408 29.762 -0.125 0.000 1.406 172 H HN 0.213 nan 8.280 nan 0.000 0.521 173 L N -0.613 120.674 121.223 0.107 0.000 2.129 173 L HA -0.219 4.119 4.340 -0.004 0.000 0.212 173 L C 2.064 178.978 176.870 0.073 0.000 1.087 173 L CA 1.454 56.322 54.840 0.046 0.000 0.757 173 L CB -0.323 41.784 42.059 0.081 0.000 0.896 173 L HN 0.273 nan 8.230 nan 0.000 0.434 174 F N 0.032 119.992 119.950 0.016 0.000 2.222 174 F HA 0.142 4.666 4.527 -0.004 0.000 0.285 174 F C 2.251 178.140 175.800 0.148 0.000 1.068 174 F CA 1.123 59.178 58.000 0.092 0.000 1.265 174 F CB -0.661 38.373 39.000 0.057 0.000 1.087 174 F HN -0.116 nan 8.300 nan 0.000 0.511 175 G N 0.818 109.607 108.800 -0.018 0.000 2.422 175 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.218 175 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.218 175 G C 1.642 176.472 174.900 -0.117 0.000 1.140 175 G CA 0.893 45.923 45.100 -0.117 0.000 0.775 175 G HN 0.394 nan 8.290 nan 0.000 0.545 176 M N -0.514 118.951 119.600 -0.223 0.000 2.108 176 M HA -0.163 4.314 4.480 -0.004 0.000 0.257 176 M C 2.293 178.486 176.300 -0.179 0.000 1.071 176 M CA 1.512 56.670 55.300 -0.237 0.000 1.093 176 M CB -0.493 31.922 32.600 -0.309 0.000 1.345 176 M HN 0.407 nan 8.290 nan 0.000 0.403 177 Y N -1.831 118.355 120.300 -0.189 0.000 2.352 177 Y HA -0.241 4.307 4.550 -0.004 0.000 0.292 177 Y C 1.877 177.498 175.900 -0.464 0.000 1.136 177 Y CA 0.785 58.660 58.100 -0.376 0.000 1.227 177 Y CB -0.220 37.902 38.460 -0.564 0.000 0.991 177 Y HN 0.190 nan 8.280 nan 0.000 0.545 178 Y N -1.142 119.072 120.300 -0.144 0.000 2.266 178 Y HA -0.082 4.465 4.550 -0.004 0.000 0.294 178 Y C 2.289 178.197 175.900 0.012 0.000 1.127 178 Y CA 1.361 59.397 58.100 -0.107 0.000 1.140 178 Y CB -0.181 38.168 38.460 -0.186 0.000 1.071 178 Y HN 0.003 nan 8.280 nan 0.000 0.525 179 T N -4.875 109.793 114.554 0.191 0.000 3.144 179 T HA 0.422 4.770 4.350 -0.004 0.000 0.290 179 T C 1.421 176.213 174.700 0.153 0.000 0.966 179 T CA 0.260 62.495 62.100 0.224 0.000 0.907 179 T CB 0.303 69.319 68.868 0.247 0.000 1.152 179 T HN 0.463 nan 8.240 nan 0.000 0.532 180 G N 1.707 110.521 108.800 0.023 0.000 2.184 180 G HA2 0.108 4.066 3.960 -0.004 0.000 0.264 180 G HA3 0.108 4.066 3.960 -0.004 0.000 0.264 180 G C 0.565 175.339 174.900 -0.210 0.000 0.975 180 G CA 0.381 45.439 45.100 -0.070 0.000 0.642 180 G HN 2.023 nan 8.290 nan 0.000 0.536 181 A N -1.946 120.761 122.820 -0.189 0.000 1.524 181 A HA 0.347 4.664 4.320 -0.004 0.000 0.196 181 A C 1.929 179.279 177.584 -0.390 0.000 1.263 181 A CA 1.699 53.513 52.037 -0.372 0.000 0.624 181 A CB -1.211 17.279 19.000 -0.849 0.000 1.151 181 A HN 2.245 nan 8.150 nan 0.000 0.179 182 G N 1.376 110.102 108.800 -0.123 0.000 2.508 182 G HA2 0.292 4.250 3.960 -0.004 0.000 0.212 182 G HA3 0.292 4.250 3.960 -0.004 0.000 0.212 182 G C 1.096 175.914 174.900 -0.137 0.000 1.206 182 G CA 0.759 45.800 45.100 -0.099 0.000 0.822 182 G HN 1.674 nan 8.290 nan 0.000 0.550 183 M N -0.440 119.105 119.600 -0.093 0.000 2.811 183 M HA -0.193 4.285 4.480 -0.004 0.000 0.164 183 M C -0.088 176.179 176.300 -0.056 0.000 0.665 183 M CA 1.030 56.269 55.300 -0.102 0.000 0.594 183 M CB -1.259 31.206 32.600 -0.225 0.000 2.167 183 M HN 0.412 nan 8.290 nan 0.000 0.367 184 N N -1.404 117.251 118.700 -0.074 0.000 2.812 184 N HA 0.260 4.998 4.740 -0.004 0.000 0.262 184 N C -2.513 172.880 175.510 -0.195 0.000 1.241 184 N CA -1.174 51.827 53.050 -0.081 0.000 0.854 184 N CB 1.465 39.972 38.487 0.033 0.000 1.506 184 N HN -0.309 nan 8.380 nan 0.000 0.576 185 P HA -0.159 nan 4.420 nan 0.000 0.215 185 P C 1.111 178.125 177.300 -0.476 0.000 1.163 185 P CA 2.260 64.781 63.100 -0.965 0.000 0.894 185 P CB 0.312 30.945 31.700 -1.778 0.000 0.791 186 A N -0.136 122.537 122.820 -0.245 0.000 1.908 186 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 186 A C 2.411 180.108 177.584 0.187 0.000 1.181 186 A CA 1.760 53.837 52.037 0.067 0.000 0.627 186 A CB -1.171 17.862 19.000 0.054 0.000 0.818 186 A HN 0.027 nan 8.150 nan 0.000 0.445 187 R N 0.035 120.622 120.500 0.145 0.000 2.115 187 R HA -0.037 4.300 4.340 -0.004 0.000 0.230 187 R C 1.853 178.236 176.300 0.140 0.000 1.111 187 R CA 1.834 58.069 56.100 0.225 0.000 0.976 187 R CB -0.492 30.016 30.300 0.346 0.000 0.870 187 R HN 0.478 nan 8.270 nan 0.000 0.445 188 S N 0.492 116.245 115.700 0.089 0.000 2.388 188 S HA -0.042 4.426 4.470 -0.004 0.000 0.223 188 S C 1.411 176.218 174.600 0.344 0.000 1.034 188 S CA 0.683 58.937 58.200 0.090 0.000 0.963 188 S CB -0.373 62.835 63.200 0.014 0.000 0.827 188 S HN 0.341 nan 8.310 nan 0.000 0.481 189 F N 3.201 123.361 119.950 0.351 0.000 2.046 189 F HA -0.166 4.359 4.527 -0.004 0.000 0.297 189 F C 2.409 178.300 175.800 0.151 0.000 1.123 189 F CA 1.125 59.382 58.000 0.428 0.000 1.199 189 F CB -1.025 38.296 39.000 0.535 0.000 0.972 189 F HN 0.175 nan 8.300 nan 0.000 0.474 190 A N 0.656 123.552 122.820 0.127 0.000 1.896 190 A HA -0.244 4.074 4.320 -0.004 0.000 0.220 190 A C -0.062 177.432 177.584 -0.151 0.000 1.206 190 A CA 2.552 54.573 52.037 -0.028 0.000 0.647 190 A CB -2.323 16.738 19.000 0.102 0.000 0.828 190 A HN 0.407 nan 8.150 nan 0.000 0.455 191 P HA -0.025 nan 4.420 nan 0.000 0.219 191 P C 1.693 178.823 177.300 -0.283 0.000 1.150 191 P CA 1.691 64.708 63.100 -0.137 0.000 0.814 191 P CB -0.109 31.540 31.700 -0.084 0.000 0.787 192 A N -0.228 122.323 122.820 -0.448 0.000 1.845 192 A HA -0.173 4.144 4.320 -0.004 0.000 0.215 192 A C 2.217 179.207 177.584 -0.990 0.000 1.195 192 A CA 1.438 52.947 52.037 -0.880 0.000 0.616 192 A CB -1.686 16.521 19.000 -1.323 0.000 0.832 192 A HN 0.163 nan 8.150 nan 0.000 0.443 193 I N -0.593 119.492 120.570 -0.808 0.000 2.756 193 I HA -0.113 4.054 4.170 -0.004 0.000 0.262 193 I C 1.642 177.619 176.117 -0.234 0.000 1.225 193 I CA 0.795 61.862 61.300 -0.387 0.000 1.472 193 I CB 0.037 37.738 38.000 -0.498 0.000 1.094 193 I HN 0.296 nan 8.210 nan 0.000 0.454 194 L N -0.330 120.736 121.223 -0.262 0.000 2.477 194 L HA 0.011 4.349 4.340 -0.004 0.000 0.220 194 L C 1.967 178.744 176.870 -0.155 0.000 1.106 194 L CA 1.089 55.819 54.840 -0.184 0.000 0.851 194 L CB -0.310 41.649 42.059 -0.167 0.000 0.994 194 L HN 0.347 nan 8.230 nan 0.000 0.462 195 T N -4.810 109.641 114.554 -0.173 0.000 3.054 195 T HA 0.126 4.474 4.350 -0.004 0.000 0.255 195 T C 0.787 175.425 174.700 -0.104 0.000 1.035 195 T CA -0.498 61.533 62.100 -0.114 0.000 0.941 195 T CB 0.209 69.013 68.868 -0.108 0.000 1.026 195 T HN 0.058 nan 8.240 nan 0.000 0.533 196 R N 1.441 121.871 120.500 -0.116 0.000 3.333 196 R HA -0.134 4.204 4.340 -0.004 0.000 0.256 196 R C -0.709 175.590 176.300 -0.002 0.000 1.010 196 R CA 0.545 56.649 56.100 0.006 0.000 0.680 196 R CB -2.742 27.584 30.300 0.044 0.000 1.102 196 R HN 0.634 nan 8.270 nan 0.000 0.440 197 N N 0.129 118.699 118.700 -0.215 0.000 2.549 197 N HA 0.250 4.987 4.740 -0.004 0.000 0.281 197 N C -0.717 174.596 175.510 -0.328 0.000 1.084 197 N CA -0.560 52.408 53.050 -0.136 0.000 0.862 197 N CB 0.523 38.949 38.487 -0.103 0.000 1.333 197 N HN 0.050 nan 8.380 nan 0.000 0.523 198 F N 0.659 120.621 119.950 0.021 0.000 2.772 198 F HA 0.229 4.754 4.527 -0.004 0.000 0.302 198 F C 1.421 177.335 175.800 0.191 0.000 1.136 198 F CA -0.366 57.680 58.000 0.077 0.000 1.322 198 F CB 0.522 39.569 39.000 0.079 0.000 0.967 198 F HN 0.266 nan 8.300 nan 0.000 0.513 199 T N 1.254 115.959 114.554 0.252 0.000 2.853 199 T HA 0.018 4.366 4.350 -0.004 0.000 0.298 199 T C 1.039 175.922 174.700 0.305 0.000 0.978 199 T CA 0.472 62.712 62.100 0.233 0.000 1.152 199 T CB -0.042 68.918 68.868 0.155 0.000 0.914 199 T HN 0.506 nan 8.240 nan 0.000 0.539 200 N N 2.395 121.280 118.700 0.309 0.000 2.815 200 N HA -0.216 4.521 4.740 -0.004 0.000 0.247 200 N C 0.749 176.541 175.510 0.470 0.000 1.030 200 N CA 1.421 54.673 53.050 0.336 0.000 0.881 200 N CB -1.749 36.905 38.487 0.278 0.000 1.134 200 N HN 0.900 nan 8.380 nan 0.000 0.582 201 H N -0.969 118.380 119.070 0.466 0.000 2.460 201 H HA -0.163 4.391 4.556 -0.004 0.000 0.297 201 H C 1.989 177.668 175.328 0.586 0.000 1.103 201 H CA 1.688 58.101 56.048 0.608 0.000 1.292 201 H CB -0.093 30.062 29.762 0.655 0.000 1.376 201 H HN 0.601 nan 8.280 nan 0.000 0.531 202 W N 1.896 123.361 121.300 0.276 0.000 2.325 202 W HA -0.195 4.462 4.660 -0.004 0.000 0.299 202 W C 1.484 178.028 176.519 0.043 0.000 1.215 202 W CA 1.315 58.747 57.345 0.145 0.000 1.244 202 W CB -0.786 28.730 29.460 0.094 0.000 1.140 202 W HN 0.037 nan 8.180 nan 0.000 0.523 203 V N 1.274 121.134 119.914 -0.089 0.000 2.332 203 V HA -0.345 3.773 4.120 -0.004 0.000 0.248 203 V C 1.959 177.701 176.094 -0.587 0.000 1.055 203 V CA 2.179 64.217 62.300 -0.437 0.000 1.038 203 V CB -1.396 30.084 31.823 -0.570 0.000 0.651 203 V HN 0.106 nan 8.190 nan 0.000 0.450 204 Y N -2.701 117.536 120.300 -0.106 0.000 2.578 204 Y HA -0.029 4.519 4.550 -0.004 0.000 0.297 204 Y C 1.707 177.380 175.900 -0.379 0.000 1.176 204 Y CA 0.312 58.284 58.100 -0.213 0.000 1.315 204 Y CB -0.443 37.909 38.460 -0.179 0.000 1.031 204 Y HN 0.291 nan 8.280 nan 0.000 0.524 205 W N -2.970 118.155 121.300 -0.292 0.000 3.298 205 W HA 0.117 4.774 4.660 -0.004 0.000 0.239 205 W C 2.021 178.299 176.519 -0.401 0.000 1.082 205 W CA 0.400 57.569 57.345 -0.292 0.000 1.711 205 W CB -0.509 28.784 29.460 -0.277 0.000 0.944 205 W HN -0.365 nan 8.180 nan 0.000 0.712 206 V N 0.663 120.337 119.914 -0.400 0.000 2.295 206 V HA -0.191 3.927 4.120 -0.004 0.000 0.246 206 V C 2.272 178.151 176.094 -0.359 0.000 1.049 206 V CA 2.335 64.288 62.300 -0.579 0.000 1.024 206 V CB -1.500 29.599 31.823 -1.207 0.000 0.648 206 V HN 0.309 nan 8.190 nan 0.000 0.447 207 G N 0.466 109.076 108.800 -0.317 0.000 2.511 207 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.216 207 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.216 207 G C -0.235 174.578 174.900 -0.146 0.000 1.218 207 G CA 1.234 46.218 45.100 -0.192 0.000 0.788 207 G HN 0.494 nan 8.290 nan 0.000 0.560 208 P HA -0.055 nan 4.420 nan 0.000 0.215 208 P C 2.192 179.424 177.300 -0.113 0.000 1.157 208 P CA 0.929 63.963 63.100 -0.109 0.000 0.868 208 P CB -0.119 31.501 31.700 -0.132 0.000 0.788 209 V N -0.475 119.333 119.914 -0.177 0.000 2.295 209 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 209 V C 2.346 178.350 176.094 -0.151 0.000 1.049 209 V CA 1.729 63.881 62.300 -0.247 0.000 1.024 209 V CB -1.028 30.549 31.823 -0.410 0.000 0.648 209 V HN 0.052 nan 8.190 nan 0.000 0.447 210 I N 0.345 120.829 120.570 -0.143 0.000 2.202 210 I HA -0.137 4.031 4.170 -0.004 0.000 0.242 210 I C 2.620 178.699 176.117 -0.064 0.000 1.091 210 I CA 1.637 62.891 61.300 -0.076 0.000 1.368 210 I CB -0.996 36.954 38.000 -0.083 0.000 1.058 210 I HN 0.412 nan 8.210 nan 0.000 0.410 211 G N 0.632 109.379 108.800 -0.087 0.000 2.440 211 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.218 211 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.218 211 G C 1.860 176.685 174.900 -0.125 0.000 1.154 211 G CA 0.900 45.933 45.100 -0.111 0.000 0.767 211 G HN 0.494 nan 8.290 nan 0.000 0.552 212 A N 0.804 123.577 122.820 -0.079 0.000 1.902 212 A HA 0.154 4.471 4.320 -0.004 0.000 0.217 212 A C 2.704 180.207 177.584 -0.135 0.000 1.181 212 A CA 2.112 54.086 52.037 -0.106 0.000 0.623 212 A CB -1.020 17.992 19.000 0.020 0.000 0.818 212 A HN 0.537 nan 8.150 nan 0.000 0.443 213 G N -0.464 108.357 108.800 0.035 0.000 2.402 213 G HA2 -0.068 3.889 3.960 -0.004 0.000 0.216 213 G HA3 -0.068 3.889 3.960 -0.004 0.000 0.216 213 G C 1.333 176.154 174.900 -0.131 0.000 1.162 213 G CA 1.087 46.200 45.100 0.021 0.000 0.777 213 G HN 0.340 nan 8.290 nan 0.000 0.539 214 L N 1.527 122.672 121.223 -0.130 0.000 2.093 214 L HA 0.130 4.468 4.340 -0.004 0.000 0.208 214 L C 2.999 179.726 176.870 -0.238 0.000 1.085 214 L CA 1.532 56.275 54.840 -0.162 0.000 0.755 214 L CB -1.145 40.814 42.059 -0.167 0.000 0.904 214 L HN 0.249 nan 8.230 nan 0.000 0.435 215 G N -2.090 106.521 108.800 -0.314 0.000 2.404 215 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.215 215 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.215 215 G C 1.852 176.392 174.900 -0.600 0.000 1.174 215 G CA 0.976 45.829 45.100 -0.412 0.000 0.780 215 G HN 0.408 nan 8.290 nan 0.000 0.537 216 S N -0.291 114.926 115.700 -0.804 0.000 2.368 216 S HA -0.080 4.388 4.470 -0.004 0.000 0.225 216 S C 2.387 176.671 174.600 -0.527 0.000 1.030 216 S CA 1.167 58.749 58.200 -1.030 0.000 0.999 216 S CB -0.229 62.510 63.200 -0.769 0.000 0.844 216 S HN 0.103 nan 8.310 nan 0.000 0.459 217 L N 1.270 122.262 121.223 -0.385 0.000 1.973 217 L HA 0.063 4.401 4.340 -0.004 0.000 0.208 217 L C 2.364 179.143 176.870 -0.151 0.000 1.073 217 L CA 1.547 56.222 54.840 -0.276 0.000 0.746 217 L CB -1.422 40.572 42.059 -0.108 0.000 0.891 217 L HN 0.372 nan 8.230 nan 0.000 0.433 218 L N -1.621 119.531 121.223 -0.120 0.000 2.064 218 L HA -0.320 4.018 4.340 -0.004 0.000 0.216 218 L C 2.339 179.208 176.870 -0.001 0.000 1.077 218 L CA 1.963 56.770 54.840 -0.056 0.000 0.766 218 L CB -0.786 41.220 42.059 -0.088 0.000 0.890 218 L HN 0.364 nan 8.230 nan 0.000 0.435 219 Y N 0.104 120.308 120.300 -0.160 0.000 2.134 219 Y HA -0.147 4.401 4.550 -0.004 0.000 0.283 219 Y C 2.428 178.321 175.900 -0.012 0.000 1.108 219 Y CA 1.885 59.947 58.100 -0.063 0.000 1.096 219 Y CB -0.394 38.022 38.460 -0.073 0.000 1.005 219 Y HN 0.246 nan 8.280 nan 0.000 0.487 220 D N -0.229 120.181 120.400 0.016 0.000 2.182 220 D HA -0.193 4.445 4.640 -0.004 0.000 0.201 220 D C 0.999 177.311 176.300 0.019 0.000 0.986 220 D CA 1.574 55.511 54.000 -0.106 0.000 0.847 220 D CB -0.341 40.280 40.800 -0.299 0.000 0.942 220 D HN 0.398 nan 8.370 nan 0.000 0.467 221 F N -0.419 119.520 119.950 -0.020 0.000 2.772 221 F HA 0.200 4.724 4.527 -0.004 0.000 0.302 221 F C 1.160 176.941 175.800 -0.032 0.000 1.136 221 F CA -0.634 57.351 58.000 -0.026 0.000 1.322 221 F CB 0.786 39.773 39.000 -0.021 0.000 0.967 221 F HN -0.137 nan 8.300 nan 0.000 0.513 222 L N -1.400 119.896 121.223 0.121 0.000 1.383 222 L HA 0.134 4.472 4.340 -0.004 0.000 0.087 222 L C 1.122 177.998 176.870 0.011 0.000 1.492 222 L CA 0.595 55.469 54.840 0.057 0.000 1.115 222 L CB -0.780 41.306 42.059 0.046 0.000 2.265 222 L HN -0.066 nan 8.230 nan 0.000 0.448 223 L N -0.148 121.057 121.223 -0.030 0.000 1.955 223 L HA -0.109 4.228 4.340 -0.004 0.000 0.213 223 L C 0.785 177.622 176.870 -0.056 0.000 1.072 223 L CA 2.188 56.994 54.840 -0.057 0.000 0.755 223 L CB -0.210 41.818 42.059 -0.052 0.000 0.888 223 L HN 0.289 nan 8.230 nan 0.000 0.432 224 F N 0.711 120.390 119.950 -0.452 0.000 2.660 224 F HA 0.348 4.873 4.527 -0.004 0.000 0.352 224 F C -2.291 173.311 175.800 -0.330 0.000 1.257 224 F CA -2.484 55.275 58.000 -0.402 0.000 1.200 224 F CB 0.971 39.656 39.000 -0.525 0.000 1.473 224 F HN -0.186 nan 8.300 nan 0.000 0.561 225 P HA -0.108 nan 4.420 nan 0.000 0.261 225 P C -0.838 176.400 177.300 -0.104 0.000 1.165 225 P CA 0.460 63.567 63.100 0.012 0.000 0.759 225 P CB 0.474 32.227 31.700 0.088 0.000 0.772 226 R N 3.635 124.101 120.500 -0.057 0.000 2.868 226 R HA 0.245 4.583 4.340 -0.004 0.000 0.289 226 R C -0.723 175.596 176.300 0.032 0.000 1.443 226 R CA -0.632 55.418 56.100 -0.083 0.000 1.651 226 R CB -0.629 29.619 30.300 -0.086 0.000 1.242 226 R HN 0.276 nan 8.270 nan 0.000 0.621 227 L N 2.931 124.180 121.223 0.043 0.000 2.660 227 L HA 0.009 4.347 4.340 -0.004 0.000 0.272 227 L C -0.008 176.892 176.870 0.051 0.000 1.194 227 L CA 1.313 56.193 54.840 0.066 0.000 0.945 227 L CB -0.024 42.055 42.059 0.035 0.000 1.212 227 L HN 0.292 nan 8.230 nan 0.000 0.490 228 K N 1.875 122.321 120.400 0.077 0.000 2.397 228 K HA 0.480 4.797 4.320 -0.004 0.000 0.253 228 K C -0.313 176.314 176.600 0.045 0.000 0.932 228 K CA -0.642 55.677 56.287 0.054 0.000 0.795 228 K CB 1.899 34.437 32.500 0.063 0.000 1.159 228 K HN 0.593 nan 8.250 nan 0.000 0.424 229 S N 0.563 116.278 115.700 0.024 0.000 2.576 229 S HA 0.046 4.513 4.470 -0.004 0.000 0.276 229 S C 1.487 176.098 174.600 0.018 0.000 1.339 229 S CA -0.839 57.369 58.200 0.014 0.000 1.039 229 S CB 1.065 64.269 63.200 0.006 0.000 0.902 229 S HN 0.342 nan 8.310 nan 0.000 0.516 230 V N 2.753 122.675 119.914 0.013 0.000 2.527 230 V HA -0.233 3.885 4.120 -0.004 0.000 0.255 230 V C 2.608 178.711 176.094 0.014 0.000 1.081 230 V CA 2.390 64.699 62.300 0.016 0.000 1.092 230 V CB -1.682 30.146 31.823 0.007 0.000 0.673 230 V HN 0.960 nan 8.190 nan 0.000 0.470 231 S N 0.672 116.377 115.700 0.009 0.000 2.363 231 S HA -0.280 4.187 4.470 -0.004 0.000 0.218 231 S C 1.936 176.541 174.600 0.008 0.000 1.035 231 S CA 1.953 60.157 58.200 0.007 0.000 1.043 231 S CB -0.507 62.695 63.200 0.004 0.000 0.986 231 S HN 0.918 nan 8.310 nan 0.000 0.423 232 E N 1.412 121.618 120.200 0.009 0.000 2.097 232 E HA -0.227 4.120 4.350 -0.004 0.000 0.196 232 E C 2.135 178.743 176.600 0.012 0.000 1.000 232 E CA 0.893 57.298 56.400 0.009 0.000 0.804 232 E CB -0.298 29.408 29.700 0.009 0.000 0.740 232 E HN 0.181 nan 8.360 nan 0.000 0.454 233 R N 0.718 121.231 120.500 0.022 0.000 2.097 233 R HA -0.107 4.230 4.340 -0.004 0.000 0.236 233 R C 2.469 178.780 176.300 0.019 0.000 1.135 233 R CA 1.119 57.236 56.100 0.028 0.000 0.934 233 R CB -1.050 29.277 30.300 0.045 0.000 0.846 233 R HN 0.304 nan 8.270 nan 0.000 0.431 234 L N 1.017 122.250 121.223 0.017 0.000 2.083 234 L HA -0.084 4.254 4.340 -0.004 0.000 0.209 234 L C 2.124 178.998 176.870 0.008 0.000 1.083 234 L CA 1.545 56.393 54.840 0.013 0.000 0.752 234 L CB -1.164 40.902 42.059 0.012 0.000 0.899 234 L HN 0.147 nan 8.230 nan 0.000 0.433 235 S N -0.478 115.225 115.700 0.005 0.000 2.547 235 S HA 0.014 4.482 4.470 -0.004 0.000 0.235 235 S C 1.910 176.509 174.600 -0.001 0.000 0.980 235 S CA 0.574 58.774 58.200 0.001 0.000 0.941 235 S CB 0.065 63.264 63.200 -0.000 0.000 0.763 235 S HN 0.353 nan 8.310 nan 0.000 0.532 236 I N 1.335 121.906 120.570 0.001 0.000 2.729 236 I HA 0.010 4.178 4.170 -0.004 0.000 0.256 236 I C 1.448 177.562 176.117 -0.004 0.000 1.115 236 I CA 0.482 61.780 61.300 -0.004 0.000 1.446 236 I CB -0.090 37.908 38.000 -0.005 0.000 1.176 236 I HN 0.261 nan 8.210 nan 0.000 0.446 237 L N -0.618 120.606 121.223 0.002 0.000 2.693 237 L HA 0.135 4.473 4.340 -0.004 0.000 0.242 237 L C 0.915 177.791 176.870 0.010 0.000 1.157 237 L CA 1.219 56.061 54.840 0.005 0.000 0.929 237 L CB -1.200 40.865 42.059 0.010 0.000 1.103 237 L HN 0.323 nan 8.230 nan 0.000 0.430 238 K N -0.322 120.081 120.400 0.006 0.000 2.567 238 K HA 0.347 4.665 4.320 -0.004 0.000 0.218 238 K C 0.983 177.585 176.600 0.003 0.000 1.440 238 K CA 0.365 56.656 56.287 0.007 0.000 0.995 238 K CB 1.291 33.793 32.500 0.003 0.000 1.186 238 K HN 0.406 nan 8.250 nan 0.000 0.593 239 G N 1.879 110.679 108.800 0.001 0.000 2.569 239 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.259 239 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.259 239 G C -0.143 174.752 174.900 -0.008 0.000 1.263 239 G CA 0.133 45.233 45.100 -0.000 0.000 0.928 239 G HN 0.426 nan 8.290 nan 0.000 0.572 240 S N -0.938 114.755 115.700 -0.012 0.000 3.488 240 S HA -0.065 4.402 4.470 -0.004 0.000 0.492 240 S C 0.105 174.695 174.600 -0.016 0.000 0.779 240 S CA 2.080 60.266 58.200 -0.023 0.000 1.378 240 S CB -1.076 62.103 63.200 -0.035 0.000 0.924 240 S HN 1.322 nan 8.310 nan 0.000 0.719 241 R N 3.134 123.627 120.500 -0.011 0.000 2.566 241 R HA 0.546 4.884 4.340 -0.004 0.000 0.271 241 R C -2.200 174.096 176.300 -0.006 0.000 1.071 241 R CA -1.088 55.007 56.100 -0.009 0.000 0.915 241 R CB 1.469 31.765 30.300 -0.007 0.000 1.228 241 R HN 0.350 nan 8.270 nan 0.000 0.449 242 P HA 0.112 nan 4.420 nan 0.000 0.323 242 P C -0.256 177.039 177.300 -0.009 0.000 1.344 242 P CA -0.060 63.035 63.100 -0.008 0.000 1.189 242 P CB 0.904 32.600 31.700 -0.006 0.000 1.622 243 S N 0.541 116.235 115.700 -0.010 0.000 2.495 243 S HA 0.351 4.819 4.470 -0.004 0.000 0.273 243 S C 0.789 175.379 174.600 -0.016 0.000 1.156 243 S CA 0.236 58.429 58.200 -0.011 0.000 1.032 243 S CB 0.913 64.107 63.200 -0.009 0.000 1.160 243 S HN 0.139 nan 8.310 nan 0.000 0.489 244 E N -1.554 118.636 120.200 -0.016 0.000 4.549 244 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 244 E C 0.184 176.773 176.600 -0.018 0.000 0.844 244 E CA 1.011 57.399 56.400 -0.020 0.000 2.448 244 E CB -2.017 27.666 29.700 -0.027 0.000 1.641 244 E HN 0.572 nan 8.360 nan 0.000 0.584 245 S N 1.100 116.790 115.700 -0.016 0.000 2.572 245 S HA 0.083 4.550 4.470 -0.004 0.000 0.262 245 S C 0.202 174.795 174.600 -0.012 0.000 1.375 245 S CA 0.017 58.208 58.200 -0.014 0.000 0.996 245 S CB 0.426 63.619 63.200 -0.012 0.000 0.892 245 S HN 0.310 nan 8.310 nan 0.000 0.562 246 N N -0.009 118.684 118.700 -0.011 0.000 2.335 246 N HA 0.599 5.336 4.740 -0.004 0.000 0.304 246 N C -0.543 174.962 175.510 -0.008 0.000 1.135 246 N CA 0.099 53.143 53.050 -0.010 0.000 0.817 246 N CB 1.847 40.328 38.487 -0.010 0.000 1.294 246 N HN 0.929 nan 8.380 nan 0.000 0.497 247 G N 1.814 110.610 108.800 -0.007 0.000 2.634 247 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.568 247 G HA3 -0.108 3.849 3.960 -0.004 0.000 0.568 247 G C 0.084 174.981 174.900 -0.005 0.000 1.495 247 G CA -0.465 44.631 45.100 -0.006 0.000 0.903 247 G HN 0.505 nan 8.290 nan 0.000 0.646 248 Q N 1.085 120.882 119.800 -0.005 0.000 1.990 248 Q HA -0.012 4.325 4.340 -0.004 0.000 0.200 248 Q C 0.042 176.040 176.000 -0.004 0.000 0.980 248 Q CA 2.530 58.330 55.803 -0.004 0.000 0.832 248 Q CB -0.653 28.083 28.738 -0.004 0.000 0.897 248 Q HN 0.523 nan 8.270 nan 0.000 0.427 249 P HA 0.089 nan 4.420 nan 0.000 0.228 249 P C -0.885 176.413 177.300 -0.004 0.000 1.166 249 P CA 0.111 63.209 63.100 -0.003 0.000 0.812 249 P CB 0.207 31.905 31.700 -0.003 0.000 0.857 250 E N -0.248 119.950 120.200 -0.004 0.000 7.656 250 E HA -0.136 4.211 4.350 -0.004 0.000 0.464 250 E C -0.336 176.261 176.600 -0.004 0.000 0.427 250 E CA -0.078 56.319 56.400 -0.005 0.000 0.757 250 E CB 0.048 29.745 29.700 -0.005 0.000 0.971 250 E HN 0.023 nan 8.360 nan 0.000 0.293 251 V N 2.484 122.395 119.914 -0.005 0.000 2.304 251 V HA 0.277 4.394 4.120 -0.004 0.000 0.239 251 V C 0.105 176.197 176.094 -0.004 0.000 1.201 251 V CA 0.964 63.261 62.300 -0.004 0.000 1.254 251 V CB -0.164 31.656 31.823 -0.005 0.000 1.335 251 V HN 0.507 nan 8.190 nan 0.000 0.491 252 T N 3.040 117.592 114.554 -0.004 0.000 3.422 252 T HA 0.716 5.063 4.350 -0.004 0.000 0.327 252 T C 0.144 174.842 174.700 -0.003 0.000 0.840 252 T CA 0.044 62.142 62.100 -0.003 0.000 1.126 252 T CB 0.734 69.600 68.868 -0.004 0.000 1.008 252 T HN 1.371 nan 8.240 nan 0.000 0.485 253 G N 1.341 110.139 108.800 -0.002 0.000 2.340 253 G HA2 0.475 4.433 3.960 -0.004 0.000 0.300 253 G HA3 0.475 4.433 3.960 -0.004 0.000 0.300 253 G C -1.664 173.235 174.900 -0.002 0.000 1.488 253 G CA -0.812 44.287 45.100 -0.002 0.000 0.878 253 G HN 0.331 nan 8.290 nan 0.000 0.618 254 E N -0.878 119.321 120.200 -0.002 0.000 5.642 254 E HA -0.115 4.233 4.350 -0.004 0.000 0.186 254 E C -2.423 174.176 176.600 -0.002 0.000 1.588 254 E CA 0.686 57.085 56.400 -0.002 0.000 1.263 254 E CB -0.478 29.221 29.700 -0.002 0.000 1.005 254 E HN 0.384 nan 8.360 nan 0.000 0.322 255 P HA 0.066 nan 4.420 nan 0.000 0.256 255 P C 0.351 177.650 177.300 -0.002 0.000 1.688 255 P CA 0.035 63.134 63.100 -0.002 0.000 1.162 255 P CB 0.363 32.062 31.700 -0.002 0.000 1.870 256 V N 2.333 122.246 119.914 -0.002 0.000 3.039 256 V HA 0.154 4.272 4.120 -0.004 0.000 0.369 256 V C 1.114 177.206 176.094 -0.002 0.000 1.344 256 V CA 0.055 62.354 62.300 -0.002 0.000 1.270 256 V CB -1.185 30.636 31.823 -0.002 0.000 1.284 256 V HN 0.479 nan 8.190 nan 0.000 0.518 257 E N -0.229 119.969 120.200 -0.003 0.000 3.799 257 E HA -0.256 4.091 4.350 -0.004 0.000 0.320 257 E C 0.675 177.273 176.600 -0.003 0.000 0.760 257 E CA 1.444 57.842 56.400 -0.003 0.000 1.153 257 E CB -2.057 27.641 29.700 -0.003 0.000 1.589 257 E HN 0.736 nan 8.360 nan 0.000 0.448 258 L N -0.845 120.376 121.223 -0.003 0.000 2.821 258 L HA 0.358 4.695 4.340 -0.004 0.000 0.254 258 L C 1.706 178.574 176.870 -0.003 0.000 1.151 258 L CA 1.700 56.538 54.840 -0.003 0.000 0.937 258 L CB -0.816 41.242 42.059 -0.003 0.000 1.141 258 L HN 0.436 nan 8.230 nan 0.000 0.425 259 K N -1.671 118.728 120.400 -0.003 0.000 9.683 259 K HA -0.325 3.993 4.320 -0.004 0.000 0.509 259 K C 1.011 177.609 176.600 -0.003 0.000 0.383 259 K CA 1.480 57.765 56.287 -0.003 0.000 1.953 259 K CB -1.707 30.791 32.500 -0.003 0.000 0.708 259 K HN 0.438 nan 8.250 nan 0.000 1.082 260 T N -0.682 113.870 114.554 -0.003 0.000 5.170 260 T HA 0.023 4.371 4.350 -0.004 0.000 0.321 260 T C -1.183 173.515 174.700 -0.003 0.000 0.936 260 T CA 1.395 63.494 62.100 -0.003 0.000 0.484 260 T CB -0.046 68.820 68.868 -0.002 0.000 0.682 260 T HN 0.564 nan 8.240 nan 0.000 0.411 261 Q N 1.510 121.308 119.800 -0.003 0.000 2.460 261 Q HA 0.058 4.395 4.340 -0.004 0.000 0.311 261 Q C -0.073 175.924 176.000 -0.004 0.000 1.396 261 Q CA 1.863 57.664 55.803 -0.003 0.000 0.838 261 Q CB -2.263 26.473 28.738 -0.003 0.000 1.140 261 Q HN 2.152 nan 8.270 nan 0.000 0.415 262 A N -1.427 121.390 122.820 -0.003 0.000 2.435 262 A HA -0.088 4.229 4.320 -0.004 0.000 0.686 262 A C -0.076 177.506 177.584 -0.003 0.000 0.138 262 A CA -0.014 52.021 52.037 -0.004 0.000 0.024 262 A CB -0.970 18.027 19.000 -0.005 0.000 3.974 262 A HN 1.065 nan 8.150 nan 0.000 0.548 263 L N 0.000 121.222 121.223 -0.002 0.000 2.949 263 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 263 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 263 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502