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 2pua_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATIKDVAKRA NVSTTTVSHV INKTRFVAEE TRNAVWAAIK ELHYSPSAVA DATA SEQUENCE RSLKVNHTKS IGLLATSSEA AYFAEIIEAV EKNCFQKGYT LILGNAWNNL DATA SEQUENCE EKQRAYLSMM AQKRVDGLLV MCSEYPEPLL AMLEEYRHIP MVVMDWGEAK DATA SEQUENCE ADFTDAVIDN AFEGGYMAGR YLIERGHREI GVIPGPLEAN TGAGRLAGFM DATA SEQUENCE KAMEEAMIKV PESWIVQGDF EPESGYRAMQ QILSQPHRPT AVFCGGDIMA DATA SEQUENCE MGALCAADEM GLRVPQDVSL IGYDNVRNAR YFTPALTTIH QPKDSLGETA DATA SEQUENCE FNMLLDRIVN KREEPQSIEV HPRLIERRSV ADGPFRDYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.725 177.584 0.235 0.000 1.274 2 A CA 0.000 52.142 52.037 0.175 0.000 0.836 2 A CB 0.000 19.053 19.000 0.088 0.000 0.831 3 T N -0.604 114.003 114.554 0.088 0.000 2.942 3 T HA 0.555 4.904 4.350 -0.002 0.000 0.289 3 T C 1.196 175.748 174.700 -0.246 0.000 1.044 3 T CA 0.180 62.311 62.100 0.052 0.000 1.023 3 T CB 1.223 70.113 68.868 0.038 0.000 1.123 3 T HN 0.679 nan 8.240 nan 0.000 0.512 4 I N 2.066 122.472 120.570 -0.273 0.000 2.145 4 I HA -0.205 3.964 4.170 -0.002 0.000 0.244 4 I C 2.287 178.238 176.117 -0.278 0.000 1.075 4 I CA 1.846 62.889 61.300 -0.428 0.000 1.332 4 I CB -0.014 37.880 38.000 -0.176 0.000 1.033 4 I HN 0.677 nan 8.210 nan 0.000 0.410 5 K N 0.753 121.062 120.400 -0.152 0.000 2.015 5 K HA -0.254 4.065 4.320 -0.002 0.000 0.216 5 K C 1.700 178.231 176.600 -0.115 0.000 1.052 5 K CA 2.340 58.564 56.287 -0.105 0.000 0.937 5 K CB -0.388 32.075 32.500 -0.061 0.000 0.719 5 K HN 0.436 nan 8.250 nan 0.000 0.446 6 D N 0.028 120.360 120.400 -0.113 0.000 2.133 6 D HA -0.168 4.471 4.640 -0.002 0.000 0.195 6 D C 1.951 178.176 176.300 -0.125 0.000 0.997 6 D CA 1.376 55.321 54.000 -0.092 0.000 0.840 6 D CB -0.622 40.145 40.800 -0.055 0.000 0.947 6 D HN 0.040 nan 8.370 nan 0.000 0.452 7 V N 1.765 121.545 119.914 -0.223 0.000 2.261 7 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 7 V C 2.701 178.699 176.094 -0.161 0.000 1.047 7 V CA 1.901 64.067 62.300 -0.223 0.000 1.015 7 V CB -1.120 30.472 31.823 -0.386 0.000 0.642 7 V HN 0.225 nan 8.190 nan 0.000 0.446 8 A N -0.317 122.405 122.820 -0.164 0.000 1.948 8 A HA -0.317 4.001 4.320 -0.002 0.000 0.220 8 A C 2.336 179.871 177.584 -0.082 0.000 1.177 8 A CA 2.462 54.428 52.037 -0.117 0.000 0.636 8 A CB -0.544 18.393 19.000 -0.105 0.000 0.815 8 A HN 0.545 nan 8.150 nan 0.000 0.449 9 K N -1.040 119.316 120.400 -0.073 0.000 2.025 9 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 9 K C 2.344 178.919 176.600 -0.043 0.000 1.049 9 K CA 1.544 57.801 56.287 -0.051 0.000 0.933 9 K CB -0.123 32.351 32.500 -0.044 0.000 0.714 9 K HN 0.371 nan 8.250 nan 0.000 0.438 10 R N 0.074 120.546 120.500 -0.047 0.000 2.096 10 R HA -0.046 4.293 4.340 -0.002 0.000 0.235 10 R C 1.805 178.085 176.300 -0.033 0.000 1.127 10 R CA 1.523 57.605 56.100 -0.031 0.000 0.968 10 R CB -0.222 30.062 30.300 -0.026 0.000 0.861 10 R HN 0.232 nan 8.270 nan 0.000 0.440 11 A N -0.011 122.779 122.820 -0.050 0.000 2.067 11 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 11 A C 0.124 177.681 177.584 -0.045 0.000 1.156 11 A CA 0.836 52.842 52.037 -0.053 0.000 0.683 11 A CB -0.352 18.599 19.000 -0.083 0.000 0.808 11 A HN 0.651 nan 8.150 nan 0.000 0.455 12 N N -1.758 116.917 118.700 -0.043 0.000 2.746 12 N HA -0.103 4.636 4.740 -0.002 0.000 0.250 12 N C -0.492 174.995 175.510 -0.038 0.000 1.055 12 N CA 0.663 53.693 53.050 -0.034 0.000 0.699 12 N CB -1.790 36.682 38.487 -0.024 0.000 0.919 12 N HN 1.154 nan 8.380 nan 0.000 0.548 13 V N -4.083 115.802 119.914 -0.048 0.000 3.226 13 V HA 0.870 4.989 4.120 -0.002 0.000 0.304 13 V C 0.215 176.278 176.094 -0.051 0.000 1.336 13 V CA -0.428 61.843 62.300 -0.048 0.000 1.066 13 V CB 1.856 33.641 31.823 -0.064 0.000 1.087 13 V HN 0.281 nan 8.190 nan 0.000 0.451 14 S N -0.005 115.670 115.700 -0.042 0.000 2.617 14 S HA 0.344 4.812 4.470 -0.002 0.000 0.269 14 S C 1.327 175.896 174.600 -0.051 0.000 1.292 14 S CA 0.342 58.519 58.200 -0.038 0.000 1.010 14 S CB 1.083 64.272 63.200 -0.019 0.000 0.944 14 S HN 2.049 nan 8.310 nan 0.000 0.536 15 T N -0.646 113.875 114.554 -0.054 0.000 2.833 15 T HA -0.140 4.209 4.350 -0.002 0.000 0.269 15 T C 1.695 176.364 174.700 -0.052 0.000 1.054 15 T CA 1.773 63.830 62.100 -0.072 0.000 1.135 15 T CB -1.603 67.222 68.868 -0.072 0.000 0.869 15 T HN 0.708 nan 8.240 nan 0.000 0.466 16 T N 1.760 116.306 114.554 -0.013 0.000 2.684 16 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 16 T C 2.165 176.927 174.700 0.103 0.000 1.036 16 T CA 1.916 64.040 62.100 0.040 0.000 1.148 16 T CB -1.200 67.717 68.868 0.082 0.000 0.863 16 T HN 0.466 nan 8.240 nan 0.000 0.436 17 T N 1.915 116.502 114.554 0.055 0.000 2.595 17 T HA -0.123 4.226 4.350 -0.002 0.000 0.264 17 T C 2.216 176.897 174.700 -0.032 0.000 1.058 17 T CA 1.406 63.525 62.100 0.031 0.000 1.166 17 T CB -0.734 68.114 68.868 -0.033 0.000 0.863 17 T HN 0.138 nan 8.240 nan 0.000 0.415 18 V N 1.399 121.254 119.914 -0.099 0.000 2.277 18 V HA -0.244 3.874 4.120 -0.002 0.000 0.253 18 V C 2.707 178.704 176.094 -0.162 0.000 1.067 18 V CA 2.369 64.565 62.300 -0.173 0.000 1.047 18 V CB -1.005 30.707 31.823 -0.185 0.000 0.649 18 V HN 0.589 nan 8.190 nan 0.000 0.447 19 S N -1.460 114.168 115.700 -0.120 0.000 2.368 19 S HA -0.251 4.218 4.470 -0.002 0.000 0.225 19 S C 2.006 176.511 174.600 -0.159 0.000 1.030 19 S CA 1.593 59.713 58.200 -0.133 0.000 0.999 19 S CB -0.476 62.626 63.200 -0.163 0.000 0.844 19 S HN 0.742 nan 8.310 nan 0.000 0.459 20 H N 0.399 119.417 119.070 -0.087 0.000 2.423 20 H HA -0.007 4.547 4.556 -0.003 0.000 0.297 20 H C 2.399 177.662 175.328 -0.109 0.000 1.075 20 H CA 1.691 57.695 56.048 -0.074 0.000 1.342 20 H CB -0.468 29.257 29.762 -0.062 0.000 1.395 20 H HN 0.502 nan 8.280 nan 0.000 0.530 21 V N -0.252 119.616 119.914 -0.077 0.000 2.871 21 V HA -0.069 4.050 4.120 -0.002 0.000 0.256 21 V C 2.106 178.062 176.094 -0.231 0.000 1.082 21 V CA 1.031 63.208 62.300 -0.204 0.000 1.105 21 V CB -0.554 31.027 31.823 -0.404 0.000 0.713 21 V HN 0.162 nan 8.190 nan 0.000 0.473 22 I N 1.285 121.729 120.570 -0.211 0.000 2.716 22 I HA -0.006 4.163 4.170 -0.002 0.000 0.259 22 I C 1.926 178.064 176.117 0.035 0.000 1.172 22 I CA 1.339 62.578 61.300 -0.101 0.000 1.478 22 I CB -0.030 37.928 38.000 -0.070 0.000 1.104 22 I HN 0.467 nan 8.210 nan 0.000 0.439 23 N N 1.212 119.912 118.700 0.001 0.000 2.184 23 N HA 0.057 4.796 4.740 -0.002 0.000 0.206 23 N C -0.532 175.006 175.510 0.046 0.000 1.151 23 N CA -0.005 53.060 53.050 0.025 0.000 0.878 23 N CB 0.425 38.904 38.487 -0.012 0.000 1.014 23 N HN 0.195 nan 8.380 nan 0.000 0.512 24 K N 0.477 120.911 120.400 0.056 0.000 3.278 24 K HA -0.192 4.127 4.320 -0.002 0.000 0.270 24 K C 0.324 176.981 176.600 0.096 0.000 0.955 24 K CA 0.885 57.214 56.287 0.071 0.000 0.723 24 K CB -2.572 29.972 32.500 0.074 0.000 1.382 24 K HN 0.130 nan 8.250 nan 0.000 0.461 25 T N -0.470 114.171 114.554 0.144 0.000 3.086 25 T HA 0.041 4.390 4.350 -0.002 0.000 0.250 25 T C 0.432 175.301 174.700 0.281 0.000 1.074 25 T CA 0.560 62.769 62.100 0.182 0.000 0.988 25 T CB 0.034 68.959 68.868 0.095 0.000 0.988 25 T HN 0.674 nan 8.240 nan 0.000 0.530 26 R N -0.665 119.975 120.500 0.233 0.000 2.753 26 R HA 0.322 4.661 4.340 -0.002 0.000 0.272 26 R C -1.621 174.711 176.300 0.052 0.000 1.034 26 R CA -0.878 55.269 56.100 0.078 0.000 0.869 26 R CB -0.143 30.055 30.300 -0.169 0.000 1.264 26 R HN 0.055 nan 8.270 nan 0.000 0.481 27 F N 2.651 122.567 119.950 -0.055 0.000 2.572 27 F HA 0.420 4.945 4.527 -0.003 0.000 0.370 27 F C -0.899 174.868 175.800 -0.053 0.000 1.103 27 F CA 0.686 58.663 58.000 -0.037 0.000 1.286 27 F CB 0.913 39.896 39.000 -0.029 0.000 1.105 27 F HN 0.216 nan 8.300 nan 0.000 0.583 28 V N 5.712 125.031 119.914 -0.990 0.000 2.760 28 V HA 0.610 4.728 4.120 -0.002 0.000 0.309 28 V C -0.070 175.495 176.094 -0.882 0.000 1.077 28 V CA -1.015 60.916 62.300 -0.615 0.000 0.910 28 V CB 1.298 32.923 31.823 -0.330 0.000 1.008 28 V HN 1.110 nan 8.190 nan 0.000 0.424 29 A N 2.243 124.884 122.820 -0.298 0.000 2.561 29 A HA 0.137 4.456 4.320 -0.002 0.000 0.234 29 A C 1.254 178.752 177.584 -0.144 0.000 1.055 29 A CA 0.500 52.489 52.037 -0.081 0.000 0.756 29 A CB -0.032 19.005 19.000 0.061 0.000 0.986 29 A HN 1.044 nan 8.150 nan 0.000 0.505 30 E N 0.787 120.954 120.200 -0.056 0.000 2.033 30 E HA -0.233 4.116 4.350 -0.002 0.000 0.199 30 E C 1.765 178.358 176.600 -0.012 0.000 1.011 30 E CA 1.715 58.097 56.400 -0.029 0.000 0.815 30 E CB -0.101 29.614 29.700 0.025 0.000 0.755 30 E HN 0.883 nan 8.360 nan 0.000 0.451 31 E N -0.544 119.659 120.200 0.006 0.000 2.086 31 E HA -0.234 4.115 4.350 -0.002 0.000 0.200 31 E C 2.027 178.619 176.600 -0.014 0.000 1.012 31 E CA 1.906 58.311 56.400 0.008 0.000 0.812 31 E CB -0.016 29.692 29.700 0.015 0.000 0.743 31 E HN 0.279 nan 8.360 nan 0.000 0.453 32 T N 0.244 114.776 114.554 -0.036 0.000 2.614 32 T HA -0.171 4.178 4.350 -0.002 0.000 0.263 32 T C 1.888 176.527 174.700 -0.102 0.000 1.055 32 T CA 1.279 63.339 62.100 -0.066 0.000 1.162 32 T CB -0.303 68.521 68.868 -0.074 0.000 0.863 32 T HN 0.177 nan 8.240 nan 0.000 0.414 33 R N 0.905 121.326 120.500 -0.131 0.000 2.133 33 R HA -0.184 4.155 4.340 -0.002 0.000 0.245 33 R C 2.396 178.648 176.300 -0.080 0.000 1.137 33 R CA 2.224 58.226 56.100 -0.164 0.000 0.947 33 R CB -0.533 29.716 30.300 -0.085 0.000 0.865 33 R HN 0.547 nan 8.270 nan 0.000 0.437 34 N N -0.381 118.350 118.700 0.051 0.000 2.011 34 N HA -0.252 4.486 4.740 -0.002 0.000 0.199 34 N C 1.878 177.453 175.510 0.108 0.000 1.047 34 N CA 1.353 54.489 53.050 0.143 0.000 0.863 34 N CB -0.311 38.230 38.487 0.089 0.000 1.056 34 N HN 0.272 nan 8.380 nan 0.000 0.427 35 A N 1.056 123.893 122.820 0.029 0.000 1.896 35 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 35 A C 2.480 180.056 177.584 -0.014 0.000 1.206 35 A CA 1.864 53.906 52.037 0.008 0.000 0.647 35 A CB -1.187 17.801 19.000 -0.020 0.000 0.828 35 A HN 0.173 nan 8.150 nan 0.000 0.455 36 V N -2.345 117.509 119.914 -0.101 0.000 2.332 36 V HA -0.320 3.798 4.120 -0.002 0.000 0.248 36 V C 2.247 178.261 176.094 -0.132 0.000 1.055 36 V CA 2.018 64.200 62.300 -0.196 0.000 1.038 36 V CB -0.987 30.607 31.823 -0.383 0.000 0.651 36 V HN 0.784 nan 8.190 nan 0.000 0.450 37 W N -0.216 121.073 121.300 -0.018 0.000 2.333 37 W HA -0.204 4.456 4.660 0.001 0.000 0.316 37 W C 2.647 179.156 176.519 -0.015 0.000 1.215 37 W CA 1.122 58.460 57.345 -0.012 0.000 1.278 37 W CB -0.413 29.036 29.460 -0.018 0.000 1.154 37 W HN 0.216 nan 8.180 nan 0.000 0.486 38 A N 0.574 123.546 122.820 0.254 0.000 1.892 38 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 38 A C 1.953 179.595 177.584 0.096 0.000 1.188 38 A CA 2.799 54.916 52.037 0.134 0.000 0.631 38 A CB -1.476 17.573 19.000 0.082 0.000 0.822 38 A HN 0.290 nan 8.150 nan 0.000 0.447 39 A N 0.007 122.865 122.820 0.064 0.000 1.865 39 A HA -0.141 4.177 4.320 -0.002 0.000 0.217 39 A C 2.072 179.696 177.584 0.065 0.000 1.191 39 A CA 1.698 53.754 52.037 0.031 0.000 0.623 39 A CB -0.665 18.320 19.000 -0.026 0.000 0.826 39 A HN 0.460 nan 8.150 nan 0.000 0.444 40 I N -0.126 120.511 120.570 0.111 0.000 2.236 40 I HA -0.249 3.920 4.170 -0.002 0.000 0.249 40 I C 1.788 178.009 176.117 0.174 0.000 1.102 40 I CA 1.645 63.070 61.300 0.209 0.000 1.365 40 I CB -0.752 37.481 38.000 0.389 0.000 1.051 40 I HN 0.342 nan 8.210 nan 0.000 0.420 41 K N 0.673 121.149 120.400 0.127 0.000 2.418 41 K HA -0.029 4.290 4.320 -0.002 0.000 0.195 41 K C 1.689 178.239 176.600 -0.083 0.000 1.035 41 K CA 0.609 56.895 56.287 -0.003 0.000 1.003 41 K CB 0.017 32.503 32.500 -0.024 0.000 0.793 41 K HN 0.485 nan 8.250 nan 0.000 0.494 42 E N 0.737 120.942 120.200 0.008 0.000 2.079 42 E HA 0.095 4.444 4.350 -0.002 0.000 0.191 42 E C 1.766 178.430 176.600 0.107 0.000 0.961 42 E CA -0.018 56.405 56.400 0.038 0.000 0.823 42 E CB 0.000 29.730 29.700 0.049 0.000 0.789 42 E HN -0.068 nan 8.360 nan 0.000 0.459 43 L N 0.862 122.149 121.223 0.106 0.000 2.349 43 L HA -0.142 4.197 4.340 -0.002 0.000 0.220 43 L C -0.014 177.008 176.870 0.253 0.000 1.130 43 L CA 1.564 56.492 54.840 0.147 0.000 0.791 43 L CB -1.058 41.068 42.059 0.112 0.000 0.918 43 L HN 0.489 nan 8.230 nan 0.000 0.444 44 H N -2.471 116.670 119.070 0.118 0.000 2.750 44 H HA -0.245 4.309 4.556 -0.003 0.000 0.327 44 H C -0.070 175.349 175.328 0.152 0.000 1.199 44 H CA 0.297 56.411 56.048 0.110 0.000 1.149 44 H CB -1.519 28.285 29.762 0.070 0.000 1.543 44 H HN 0.271 nan 8.280 nan 0.000 0.427 45 Y N 0.921 121.290 120.300 0.116 0.000 2.346 45 Y HA 0.428 4.977 4.550 -0.002 0.000 0.330 45 Y C 0.038 175.995 175.900 0.096 0.000 1.178 45 Y CA -0.017 58.140 58.100 0.095 0.000 1.331 45 Y CB 1.233 39.734 38.460 0.068 0.000 1.253 45 Y HN 0.287 nan 8.280 nan 0.000 0.529 46 S N 7.830 123.142 115.700 -0.648 0.000 2.733 46 S HA 0.526 4.995 4.470 -0.002 0.000 0.294 46 S C -2.997 171.037 174.600 -0.943 0.000 1.149 46 S CA -1.554 56.290 58.200 -0.593 0.000 1.034 46 S CB 0.642 63.713 63.200 -0.216 0.000 1.015 46 S HN 0.500 nan 8.310 nan 0.000 0.486 47 P HA 0.091 nan 4.420 nan 0.000 0.265 47 P C -0.706 176.466 177.300 -0.213 0.000 1.193 47 P CA 0.075 62.871 63.100 -0.506 0.000 0.765 47 P CB 0.586 32.171 31.700 -0.192 0.000 0.823 48 S N 2.615 118.270 115.700 -0.076 0.000 2.411 48 S HA 0.354 4.823 4.470 -0.002 0.000 0.304 48 S C 1.438 176.025 174.600 -0.021 0.000 1.098 48 S CA -0.193 57.987 58.200 -0.033 0.000 1.068 48 S CB -0.365 62.840 63.200 0.008 0.000 1.032 48 S HN 0.438 nan 8.310 nan 0.000 0.511 49 A N 4.957 127.760 122.820 -0.028 0.000 2.131 49 A HA -0.007 4.312 4.320 -0.002 0.000 0.220 49 A C 1.869 179.443 177.584 -0.017 0.000 1.158 49 A CA 1.682 53.706 52.037 -0.022 0.000 0.665 49 A CB -0.625 18.365 19.000 -0.017 0.000 0.795 49 A HN 0.821 nan 8.150 nan 0.000 0.460 50 V N -0.451 119.457 119.914 -0.009 0.000 2.323 50 V HA -0.166 3.953 4.120 -0.002 0.000 0.244 50 V C 2.975 179.063 176.094 -0.010 0.000 1.041 50 V CA 1.624 63.921 62.300 -0.005 0.000 1.025 50 V CB -1.531 30.294 31.823 0.003 0.000 0.656 50 V HN 0.571 nan 8.190 nan 0.000 0.451 51 A N 0.784 123.600 122.820 -0.006 0.000 1.859 51 A HA -0.320 3.999 4.320 -0.002 0.000 0.217 51 A C 2.421 179.991 177.584 -0.024 0.000 1.198 51 A CA 2.588 54.622 52.037 -0.006 0.000 0.629 51 A CB -0.728 18.278 19.000 0.011 0.000 0.830 51 A HN 0.499 nan 8.150 nan 0.000 0.446 52 R N -0.311 120.171 120.500 -0.029 0.000 2.096 52 R HA -0.156 4.183 4.340 -0.002 0.000 0.240 52 R C 2.345 178.587 176.300 -0.097 0.000 1.139 52 R CA 2.149 58.215 56.100 -0.056 0.000 0.952 52 R CB -0.463 29.808 30.300 -0.049 0.000 0.854 52 R HN 0.482 nan 8.270 nan 0.000 0.436 53 S N 0.982 116.630 115.700 -0.085 0.000 2.383 53 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 53 S C 1.822 176.363 174.600 -0.098 0.000 1.030 53 S CA 1.144 59.275 58.200 -0.115 0.000 1.002 53 S CB -0.289 62.883 63.200 -0.047 0.000 0.829 53 S HN 0.334 nan 8.310 nan 0.000 0.467 54 L N 1.042 122.232 121.223 -0.056 0.000 2.013 54 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 54 L C 2.655 179.495 176.870 -0.050 0.000 1.073 54 L CA 1.576 56.393 54.840 -0.038 0.000 0.753 54 L CB -0.289 41.757 42.059 -0.022 0.000 0.890 54 L HN 0.259 nan 8.230 nan 0.000 0.432 55 K N -0.449 119.913 120.400 -0.063 0.000 1.991 55 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 55 K C 1.861 178.407 176.600 -0.089 0.000 1.045 55 K CA 1.731 57.980 56.287 -0.063 0.000 0.937 55 K CB -0.416 32.050 32.500 -0.057 0.000 0.720 55 K HN 0.397 nan 8.250 nan 0.000 0.438 56 V N -0.477 119.346 119.914 -0.152 0.000 3.078 56 V HA -0.064 4.054 4.120 -0.002 0.000 0.265 56 V C 0.283 176.222 176.094 -0.260 0.000 1.122 56 V CA 1.203 63.364 62.300 -0.231 0.000 1.141 56 V CB -1.105 30.457 31.823 -0.435 0.000 0.735 56 V HN 0.481 nan 8.190 nan 0.000 0.498 57 N N 1.600 120.184 118.700 -0.192 0.000 2.780 57 N HA -0.206 4.533 4.740 -0.002 0.000 0.247 57 N C -0.186 175.322 175.510 -0.005 0.000 1.076 57 N CA 1.258 54.259 53.050 -0.081 0.000 0.688 57 N CB -1.718 36.766 38.487 -0.004 0.000 0.957 57 N HN 1.167 nan 8.380 nan 0.000 0.551 58 H N -4.050 115.030 119.070 0.016 0.000 3.093 58 H HA 0.286 4.842 4.556 -0.000 0.000 0.312 58 H C 0.201 175.531 175.328 0.003 0.000 1.213 58 H CA -0.207 55.853 56.048 0.020 0.000 1.366 58 H CB 0.293 30.069 29.762 0.022 0.000 1.998 58 H HN 0.088 nan 8.280 nan 0.000 0.522 59 T N -0.839 113.848 114.554 0.221 0.000 3.022 59 T HA 0.071 4.420 4.350 -0.002 0.000 0.250 59 T C 0.767 175.519 174.700 0.086 0.000 1.060 59 T CA 0.224 62.401 62.100 0.129 0.000 1.013 59 T CB -0.177 68.748 68.868 0.095 0.000 0.982 59 T HN 0.619 nan 8.240 nan 0.000 0.508 60 K N 1.297 121.720 120.400 0.038 0.000 3.148 60 K HA -0.149 4.170 4.320 -0.002 0.000 0.267 60 K C -0.497 176.046 176.600 -0.096 0.000 0.996 60 K CA 0.813 56.904 56.287 -0.326 0.000 0.737 60 K CB -1.945 30.330 32.500 -0.374 0.000 1.308 60 K HN 0.748 nan 8.250 nan 0.000 0.470 61 S N 0.086 115.890 115.700 0.173 0.000 2.566 61 S HA 0.738 5.206 4.470 -0.002 0.000 0.273 61 S C -0.698 174.038 174.600 0.226 0.000 1.157 61 S CA -1.075 57.250 58.200 0.209 0.000 0.938 61 S CB 1.002 64.266 63.200 0.108 0.000 1.087 61 S HN 0.184 nan 8.310 nan 0.000 0.474 62 I N 2.936 123.628 120.570 0.203 0.000 2.562 62 I HA 0.690 4.859 4.170 -0.002 0.000 0.301 62 I C 0.734 176.874 176.117 0.038 0.000 1.003 62 I CA -0.312 61.036 61.300 0.080 0.000 1.127 62 I CB 2.114 40.133 38.000 0.031 0.000 1.304 62 I HN 0.874 nan 8.210 nan 0.000 0.446 63 G N 5.249 114.040 108.800 -0.014 0.000 2.417 63 G HA2 0.568 4.527 3.960 -0.002 0.000 0.320 63 G HA3 0.568 4.527 3.960 -0.002 0.000 0.320 63 G C -1.546 173.299 174.900 -0.091 0.000 1.204 63 G CA -0.371 44.701 45.100 -0.047 0.000 0.923 63 G HN 0.362 nan 8.290 nan 0.000 0.466 64 L N 3.812 124.965 121.223 -0.117 0.000 2.262 64 L HA 0.530 4.869 4.340 -0.002 0.000 0.288 64 L C -0.569 176.160 176.870 -0.234 0.000 1.035 64 L CA -1.412 53.335 54.840 -0.155 0.000 0.820 64 L CB 1.234 43.207 42.059 -0.143 0.000 1.204 64 L HN 0.362 nan 8.230 nan 0.000 0.424 65 L N 5.994 127.077 121.223 -0.233 0.000 2.315 65 L HA 0.716 5.055 4.340 -0.002 0.000 0.278 65 L C 0.143 176.832 176.870 -0.302 0.000 1.088 65 L CA -0.007 54.659 54.840 -0.290 0.000 0.899 65 L CB 0.231 42.164 42.059 -0.208 0.000 1.277 65 L HN 0.728 nan 8.230 nan 0.000 0.431 66 A N 3.136 125.724 122.820 -0.387 0.000 2.257 66 A HA 0.574 4.893 4.320 -0.002 0.000 0.289 66 A C 1.058 178.311 177.584 -0.551 0.000 1.095 66 A CA 0.114 51.871 52.037 -0.467 0.000 0.836 66 A CB 0.488 19.182 19.000 -0.511 0.000 1.111 66 A HN 0.706 nan 8.150 nan 0.000 0.497 67 T N -0.040 114.082 114.554 -0.719 0.000 2.852 67 T HA 0.195 4.543 4.350 -0.002 0.000 0.256 67 T C 0.846 174.962 174.700 -0.972 0.000 1.038 67 T CA 1.544 63.234 62.100 -0.684 0.000 1.141 67 T CB -0.161 68.368 68.868 -0.566 0.000 0.869 67 T HN 1.129 nan 8.240 nan 0.000 0.439 68 S N -0.406 114.630 115.700 -1.106 0.000 2.588 68 S HA 0.457 4.926 4.470 -0.002 0.000 0.269 68 S C -0.019 174.165 174.600 -0.694 0.000 1.157 68 S CA -0.060 57.438 58.200 -1.170 0.000 0.824 68 S CB 1.523 64.169 63.200 -0.924 0.000 1.126 68 S HN 0.154 nan 8.310 nan 0.000 0.464 69 S N 0.557 116.026 115.700 -0.384 0.000 2.632 69 S HA 0.271 4.740 4.470 -0.002 0.000 0.237 69 S C 1.122 175.720 174.600 -0.002 0.000 1.037 69 S CA -0.033 58.058 58.200 -0.182 0.000 1.009 69 S CB 0.129 63.223 63.200 -0.178 0.000 0.974 69 S HN 0.704 nan 8.310 nan 0.000 0.544 70 E N 2.643 122.879 120.200 0.059 0.000 2.076 70 E HA 0.140 4.488 4.350 -0.002 0.000 0.190 70 E C 0.929 177.613 176.600 0.140 0.000 0.979 70 E CA 0.566 57.033 56.400 0.111 0.000 0.807 70 E CB -0.207 29.584 29.700 0.152 0.000 0.761 70 E HN 0.590 nan 8.360 nan 0.000 0.454 71 A N 1.134 124.074 122.820 0.201 0.000 2.591 71 A HA 0.112 4.431 4.320 -0.002 0.000 0.244 71 A C 1.452 179.130 177.584 0.156 0.000 1.031 71 A CA 0.789 52.950 52.037 0.206 0.000 0.767 71 A CB 0.050 19.231 19.000 0.301 0.000 0.942 71 A HN 0.380 nan 8.150 nan 0.000 0.514 72 A N 3.304 126.190 122.820 0.111 0.000 1.894 72 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 72 A C 1.944 179.566 177.584 0.063 0.000 1.237 72 A CA 2.459 54.551 52.037 0.091 0.000 0.660 72 A CB -1.230 17.834 19.000 0.108 0.000 0.835 72 A HN 1.381 nan 8.150 nan 0.000 0.461 73 Y N -0.607 119.607 120.300 -0.144 0.000 2.006 73 Y HA -0.272 4.277 4.550 -0.002 0.000 0.266 73 Y C 2.127 177.949 175.900 -0.130 0.000 1.133 73 Y CA 2.126 60.073 58.100 -0.254 0.000 1.098 73 Y CB -0.997 37.113 38.460 -0.584 0.000 0.969 73 Y HN 0.283 nan 8.280 nan 0.000 0.482 74 F N 0.209 120.120 119.950 -0.065 0.000 2.063 74 F HA -0.335 4.191 4.527 -0.002 0.000 0.298 74 F C 2.717 178.415 175.800 -0.171 0.000 1.105 74 F CA 1.505 59.409 58.000 -0.161 0.000 1.215 74 F CB -1.688 37.271 39.000 -0.068 0.000 0.972 74 F HN 0.232 nan 8.300 nan 0.000 0.483 75 A N -0.639 122.256 122.820 0.125 0.000 1.917 75 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 75 A C 2.228 179.799 177.584 -0.023 0.000 1.182 75 A CA 2.014 54.071 52.037 0.033 0.000 0.633 75 A CB -0.998 18.028 19.000 0.043 0.000 0.819 75 A HN 0.464 nan 8.150 nan 0.000 0.448 76 E N -0.752 119.419 120.200 -0.048 0.000 2.077 76 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 76 E C 1.837 178.368 176.600 -0.115 0.000 0.989 76 E CA 1.342 57.693 56.400 -0.081 0.000 0.800 76 E CB -0.204 29.436 29.700 -0.099 0.000 0.746 76 E HN 0.669 nan 8.360 nan 0.000 0.452 77 I N 0.532 121.002 120.570 -0.168 0.000 2.163 77 I HA -0.268 3.901 4.170 -0.002 0.000 0.240 77 I C 2.281 178.335 176.117 -0.105 0.000 1.081 77 I CA 0.882 62.086 61.300 -0.161 0.000 1.353 77 I CB -0.165 37.721 38.000 -0.190 0.000 1.054 77 I HN 0.149 nan 8.210 nan 0.000 0.407 78 I N 0.519 121.036 120.570 -0.089 0.000 2.143 78 I HA -0.416 3.753 4.170 -0.002 0.000 0.245 78 I C 2.597 178.670 176.117 -0.074 0.000 1.068 78 I CA 1.937 63.188 61.300 -0.082 0.000 1.326 78 I CB -0.283 37.668 38.000 -0.082 0.000 1.028 78 I HN 0.334 nan 8.210 nan 0.000 0.412 79 E N 0.515 120.674 120.200 -0.068 0.000 2.160 79 E HA -0.267 4.082 4.350 -0.002 0.000 0.195 79 E C 2.079 178.635 176.600 -0.073 0.000 0.991 79 E CA 1.256 57.617 56.400 -0.065 0.000 0.810 79 E CB -0.012 29.656 29.700 -0.054 0.000 0.742 79 E HN 0.562 nan 8.360 nan 0.000 0.466 80 A N 0.245 123.018 122.820 -0.078 0.000 1.832 80 A HA -0.130 4.188 4.320 -0.002 0.000 0.214 80 A C 2.406 179.926 177.584 -0.107 0.000 1.200 80 A CA 1.421 53.408 52.037 -0.084 0.000 0.610 80 A CB -0.924 18.029 19.000 -0.080 0.000 0.842 80 A HN 0.194 nan 8.150 nan 0.000 0.444 81 V N 0.806 120.662 119.914 -0.095 0.000 2.277 81 V HA -0.346 3.773 4.120 -0.002 0.000 0.253 81 V C 2.692 178.711 176.094 -0.125 0.000 1.067 81 V CA 2.548 64.791 62.300 -0.095 0.000 1.047 81 V CB -0.835 30.963 31.823 -0.042 0.000 0.649 81 V HN 0.723 nan 8.190 nan 0.000 0.447 82 E N 0.433 120.583 120.200 -0.082 0.000 2.070 82 E HA -0.277 4.072 4.350 -0.002 0.000 0.197 82 E C 2.293 178.849 176.600 -0.072 0.000 1.004 82 E CA 1.763 58.127 56.400 -0.060 0.000 0.805 82 E CB -0.159 29.508 29.700 -0.055 0.000 0.744 82 E HN 0.618 nan 8.360 nan 0.000 0.451 83 K N 0.164 120.507 120.400 -0.094 0.000 2.152 83 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 83 K C 1.998 178.524 176.600 -0.123 0.000 1.048 83 K CA 1.334 57.579 56.287 -0.070 0.000 0.933 83 K CB -0.201 32.256 32.500 -0.072 0.000 0.721 83 K HN 0.259 nan 8.250 nan 0.000 0.447 84 N N 0.599 119.106 118.700 -0.323 0.000 2.171 84 N HA -0.118 4.620 4.740 -0.002 0.000 0.184 84 N C 2.016 177.009 175.510 -0.862 0.000 1.021 84 N CA 1.207 53.838 53.050 -0.698 0.000 0.854 84 N CB -0.249 37.639 38.487 -0.999 0.000 0.994 84 N HN 0.210 nan 8.380 nan 0.000 0.426 85 C N 0.800 119.754 119.300 -0.577 0.000 2.413 85 C HA -0.117 4.342 4.460 -0.002 0.000 0.276 85 C C 2.529 177.608 174.990 0.148 0.000 1.248 85 C CA 0.209 59.224 59.018 -0.005 0.000 1.742 85 C CB -1.511 26.357 27.740 0.214 0.000 2.017 85 C HN 0.372 nan 8.230 nan 0.000 0.481 86 F N 2.832 122.748 119.950 -0.056 0.000 2.102 86 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 86 F C 2.551 178.346 175.800 -0.007 0.000 1.105 86 F CA 2.281 60.273 58.000 -0.014 0.000 1.239 86 F CB -0.620 38.357 39.000 -0.039 0.000 0.991 86 F HN 0.316 nan 8.300 nan 0.000 0.474 87 Q N 0.107 119.888 119.800 -0.032 0.000 2.364 87 Q HA -0.130 4.209 4.340 -0.002 0.000 0.207 87 Q C 1.229 177.155 176.000 -0.124 0.000 0.970 87 Q CA 1.549 57.264 55.803 -0.147 0.000 0.888 87 Q CB -0.503 28.226 28.738 -0.016 0.000 0.951 87 Q HN 0.189 nan 8.270 nan 0.000 0.469 88 K N -0.418 119.974 120.400 -0.013 0.000 2.498 88 K HA 0.367 4.686 4.320 -0.002 0.000 0.207 88 K C 0.537 177.270 176.600 0.221 0.000 1.033 88 K CA 0.459 56.837 56.287 0.152 0.000 1.138 88 K CB 0.364 33.074 32.500 0.350 0.000 0.860 88 K HN 0.392 nan 8.250 nan 0.000 0.490 89 G N -0.202 108.600 108.800 0.002 0.000 2.212 89 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.266 89 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.266 89 G C 0.076 174.915 174.900 -0.102 0.000 0.978 89 G CA 0.521 45.565 45.100 -0.092 0.000 0.632 89 G HN 0.277 nan 8.290 nan 0.000 0.537 90 Y N 0.267 120.612 120.300 0.074 0.000 2.220 90 Y HA 0.607 5.156 4.550 -0.002 0.000 0.347 90 Y C 1.228 177.193 175.900 0.109 0.000 1.311 90 Y CA 0.524 58.693 58.100 0.114 0.000 1.593 90 Y CB 0.648 39.229 38.460 0.203 0.000 1.419 90 Y HN 0.036 nan 8.280 nan 0.000 0.614 91 T N 2.279 116.995 114.554 0.270 0.000 2.921 91 T HA 0.361 4.710 4.350 -0.002 0.000 0.297 91 T C -1.552 173.242 174.700 0.158 0.000 1.013 91 T CA -0.707 61.495 62.100 0.170 0.000 0.990 91 T CB 0.472 69.403 68.868 0.104 0.000 1.023 91 T HN 0.388 nan 8.240 nan 0.000 0.447 92 L N 6.108 127.400 121.223 0.116 0.000 2.289 92 L HA 0.607 4.946 4.340 -0.002 0.000 0.285 92 L C -0.779 176.113 176.870 0.036 0.000 1.049 92 L CA -0.575 54.310 54.840 0.075 0.000 0.804 92 L CB 0.929 43.021 42.059 0.054 0.000 1.195 92 L HN 0.702 nan 8.230 nan 0.000 0.428 93 I N 5.956 126.536 120.570 0.017 0.000 2.359 93 I HA 0.168 4.337 4.170 -0.002 0.000 0.284 93 I C -0.300 175.778 176.117 -0.065 0.000 1.018 93 I CA -0.719 60.577 61.300 -0.006 0.000 1.173 93 I CB 1.735 39.741 38.000 0.010 0.000 1.326 93 I HN 0.388 nan 8.210 nan 0.000 0.462 94 L N 6.468 127.644 121.223 -0.078 0.000 2.326 94 L HA 0.756 5.095 4.340 -0.002 0.000 0.278 94 L C 0.217 176.938 176.870 -0.249 0.000 1.092 94 L CA 0.237 54.989 54.840 -0.148 0.000 0.810 94 L CB 1.210 43.203 42.059 -0.109 0.000 1.153 94 L HN 0.643 nan 8.230 nan 0.000 0.439 95 G N 3.866 112.403 108.800 -0.438 0.000 2.513 95 G HA2 0.343 4.302 3.960 -0.002 0.000 0.282 95 G HA3 0.343 4.302 3.960 -0.002 0.000 0.282 95 G C -1.439 172.956 174.900 -0.842 0.000 1.397 95 G CA -0.767 43.785 45.100 -0.914 0.000 1.291 95 G HN 0.709 nan 8.290 nan 0.000 0.596 96 N N 1.105 119.463 118.700 -0.571 0.000 2.438 96 N HA 0.502 5.241 4.740 -0.002 0.000 0.282 96 N C 0.917 176.281 175.510 -0.244 0.000 1.037 96 N CA -0.307 52.433 53.050 -0.517 0.000 0.942 96 N CB 2.413 40.493 38.487 -0.678 0.000 1.136 96 N HN 0.496 nan 8.380 nan 0.000 0.481 97 A N 1.831 124.513 122.820 -0.231 0.000 2.220 97 A HA 0.099 4.417 4.320 -0.002 0.000 0.211 97 A C 0.187 177.877 177.584 0.176 0.000 1.176 97 A CA -0.334 51.746 52.037 0.071 0.000 0.834 97 A CB -0.665 18.356 19.000 0.034 0.000 0.868 97 A HN 1.031 nan 8.150 nan 0.000 0.488 98 W N -1.194 120.091 121.300 -0.024 0.000 3.904 98 W HA -0.321 4.338 4.660 -0.002 0.000 0.312 98 W C 0.594 177.110 176.519 -0.004 0.000 1.159 98 W CA 0.798 58.136 57.345 -0.011 0.000 0.704 98 W CB -2.221 27.247 29.460 0.014 0.000 2.209 98 W HN 0.655 nan 8.180 nan 0.000 1.468 99 N N -1.590 117.182 118.700 0.121 0.000 2.882 99 N HA -0.251 4.488 4.740 -0.002 0.000 0.249 99 N C -0.563 175.007 175.510 0.100 0.000 1.079 99 N CA 0.801 53.898 53.050 0.079 0.000 0.800 99 N CB -1.048 37.495 38.487 0.093 0.000 1.124 99 N HN 0.358 nan 8.380 nan 0.000 0.557 100 N N 0.880 119.658 118.700 0.130 0.000 2.527 100 N HA 0.249 4.988 4.740 -0.002 0.000 0.236 100 N C 0.849 176.410 175.510 0.084 0.000 0.999 100 N CA -0.632 52.483 53.050 0.109 0.000 0.935 100 N CB 0.635 39.201 38.487 0.133 0.000 1.132 100 N HN 0.072 nan 8.380 nan 0.000 0.511 101 L N 2.731 123.992 121.223 0.064 0.000 2.064 101 L HA -0.213 4.125 4.340 -0.002 0.000 0.216 101 L C 1.707 178.614 176.870 0.063 0.000 1.077 101 L CA 1.912 56.788 54.840 0.060 0.000 0.766 101 L CB -0.600 41.492 42.059 0.056 0.000 0.890 101 L HN 0.647 nan 8.230 nan 0.000 0.435 102 E N -0.391 119.842 120.200 0.056 0.000 2.017 102 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 102 E C 2.229 178.856 176.600 0.045 0.000 0.997 102 E CA 1.325 57.752 56.400 0.045 0.000 0.804 102 E CB -0.316 29.404 29.700 0.033 0.000 0.757 102 E HN 0.348 nan 8.360 nan 0.000 0.448 103 K N 1.052 121.489 120.400 0.062 0.000 2.218 103 K HA -0.188 4.131 4.320 -0.002 0.000 0.205 103 K C 2.114 178.788 176.600 0.124 0.000 1.046 103 K CA 1.379 57.715 56.287 0.082 0.000 0.933 103 K CB 0.009 32.606 32.500 0.161 0.000 0.728 103 K HN 0.120 nan 8.250 nan 0.000 0.454 104 Q N -0.591 119.272 119.800 0.105 0.000 2.096 104 Q HA -0.128 4.211 4.340 -0.002 0.000 0.197 104 Q C 2.040 178.088 176.000 0.079 0.000 0.964 104 Q CA 1.565 57.426 55.803 0.096 0.000 0.838 104 Q CB -0.124 28.650 28.738 0.060 0.000 0.906 104 Q HN 0.405 nan 8.270 nan 0.000 0.444 105 R N 0.687 121.229 120.500 0.071 0.000 2.096 105 R HA -0.013 4.326 4.340 -0.002 0.000 0.235 105 R C 2.157 178.489 176.300 0.052 0.000 1.127 105 R CA 1.180 57.326 56.100 0.077 0.000 0.968 105 R CB -0.586 29.768 30.300 0.090 0.000 0.861 105 R HN 0.115 nan 8.270 nan 0.000 0.440 106 A N 1.316 124.150 122.820 0.022 0.000 1.849 106 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 106 A C 2.004 179.559 177.584 -0.048 0.000 1.202 106 A CA 1.550 53.559 52.037 -0.045 0.000 0.629 106 A CB -1.092 17.831 19.000 -0.129 0.000 0.834 106 A HN 0.462 nan 8.150 nan 0.000 0.447 107 Y N -1.004 119.285 120.300 -0.019 0.000 2.145 107 Y HA -0.151 4.398 4.550 -0.002 0.000 0.286 107 Y C 2.307 178.160 175.900 -0.079 0.000 1.145 107 Y CA 1.368 59.443 58.100 -0.041 0.000 1.148 107 Y CB -0.653 37.775 38.460 -0.053 0.000 0.981 107 Y HN 0.241 nan 8.280 nan 0.000 0.507 108 L N -0.306 120.947 121.223 0.051 0.000 1.997 108 L HA -0.300 4.039 4.340 -0.002 0.000 0.216 108 L C 2.792 179.551 176.870 -0.185 0.000 1.074 108 L CA 2.318 57.049 54.840 -0.182 0.000 0.763 108 L CB -1.503 40.374 42.059 -0.304 0.000 0.890 108 L HN 0.363 nan 8.230 nan 0.000 0.434 109 S N -0.990 114.692 115.700 -0.029 0.000 2.353 109 S HA -0.285 4.184 4.470 -0.002 0.000 0.222 109 S C 2.062 176.711 174.600 0.083 0.000 1.035 109 S CA 1.860 60.120 58.200 0.099 0.000 1.025 109 S CB -0.390 62.893 63.200 0.139 0.000 0.902 109 S HN 0.440 nan 8.310 nan 0.000 0.440 110 M N 0.382 120.016 119.600 0.056 0.000 2.195 110 M HA -0.133 4.346 4.480 -0.002 0.000 0.260 110 M C 2.470 178.813 176.300 0.073 0.000 1.066 110 M CA 1.662 56.997 55.300 0.059 0.000 1.089 110 M CB -0.718 31.913 32.600 0.052 0.000 1.377 110 M HN 0.463 nan 8.290 nan 0.000 0.411 111 M N -0.141 119.497 119.600 0.063 0.000 2.099 111 M HA -0.112 4.366 4.480 -0.002 0.000 0.262 111 M C 2.618 178.954 176.300 0.060 0.000 1.067 111 M CA 1.686 57.013 55.300 0.045 0.000 1.124 111 M CB -0.677 31.921 32.600 -0.003 0.000 1.353 111 M HN 0.363 nan 8.290 nan 0.000 0.410 112 A N 0.515 123.385 122.820 0.083 0.000 1.873 112 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 112 A C 2.033 179.708 177.584 0.153 0.000 1.193 112 A CA 1.857 54.000 52.037 0.176 0.000 0.629 112 A CB -0.978 18.232 19.000 0.350 0.000 0.826 112 A HN 0.583 nan 8.150 nan 0.000 0.447 113 Q N -0.531 119.348 119.800 0.131 0.000 2.077 113 Q HA -0.197 4.142 4.340 -0.002 0.000 0.206 113 Q C 1.750 177.797 176.000 0.079 0.000 0.989 113 Q CA 1.615 57.477 55.803 0.097 0.000 0.853 113 Q CB -0.270 28.516 28.738 0.081 0.000 0.907 113 Q HN 0.537 nan 8.270 nan 0.000 0.418 114 K N 0.368 120.813 120.400 0.074 0.000 2.555 114 K HA -0.003 4.316 4.320 -0.002 0.000 0.193 114 K C 0.009 176.651 176.600 0.069 0.000 1.032 114 K CA 0.121 56.446 56.287 0.064 0.000 1.004 114 K CB 0.231 32.768 32.500 0.060 0.000 0.804 114 K HN 0.156 nan 8.250 nan 0.000 0.496 115 R N 0.335 120.886 120.500 0.084 0.000 3.336 115 R HA -0.122 4.217 4.340 -0.002 0.000 0.260 115 R C -0.159 176.192 176.300 0.085 0.000 1.032 115 R CA 0.571 56.726 56.100 0.092 0.000 0.693 115 R CB -2.834 27.516 30.300 0.084 0.000 1.134 115 R HN 0.098 nan 8.270 nan 0.000 0.433 116 V N -1.243 118.714 119.914 0.072 0.000 2.673 116 V HA 0.006 4.125 4.120 -0.002 0.000 0.303 116 V C 1.797 177.931 176.094 0.067 0.000 1.046 116 V CA -0.041 62.300 62.300 0.067 0.000 1.126 116 V CB 0.867 32.712 31.823 0.037 0.000 0.934 116 V HN 0.120 nan 8.190 nan 0.000 0.487 117 D N 3.060 123.517 120.400 0.096 0.000 2.182 117 D HA 0.076 4.715 4.640 -0.002 0.000 0.201 117 D C 0.861 177.164 176.300 0.004 0.000 0.986 117 D CA 1.999 56.051 54.000 0.087 0.000 0.847 117 D CB 0.151 41.053 40.800 0.169 0.000 0.942 117 D HN 0.901 nan 8.370 nan 0.000 0.467 118 G N -0.946 107.832 108.800 -0.038 0.000 2.687 118 G HA2 0.578 4.537 3.960 -0.002 0.000 0.291 118 G HA3 0.578 4.537 3.960 -0.002 0.000 0.291 118 G C -1.803 173.039 174.900 -0.097 0.000 1.420 118 G CA -0.589 44.451 45.100 -0.101 0.000 0.796 118 G HN 0.049 nan 8.290 nan 0.000 0.485 119 L N 0.919 122.070 121.223 -0.120 0.000 2.441 119 L HA 0.463 4.802 4.340 -0.002 0.000 0.270 119 L C -0.815 175.972 176.870 -0.140 0.000 0.973 119 L CA -0.587 54.181 54.840 -0.120 0.000 0.842 119 L CB 1.710 43.699 42.059 -0.117 0.000 1.239 119 L HN 0.331 nan 8.230 nan 0.000 0.406 120 L N 4.763 125.907 121.223 -0.132 0.000 2.276 120 L HA 0.505 4.844 4.340 -0.002 0.000 0.286 120 L C -0.549 176.232 176.870 -0.148 0.000 1.061 120 L CA -0.584 54.174 54.840 -0.136 0.000 0.807 120 L CB 1.738 43.736 42.059 -0.102 0.000 1.177 120 L HN 0.272 nan 8.230 nan 0.000 0.429 121 V N 4.745 124.561 119.914 -0.163 0.000 2.483 121 V HA 0.404 4.523 4.120 -0.002 0.000 0.297 121 V C -0.161 175.867 176.094 -0.110 0.000 1.027 121 V CA -0.399 61.817 62.300 -0.141 0.000 0.855 121 V CB 1.749 33.493 31.823 -0.132 0.000 0.995 121 V HN 0.806 nan 8.190 nan 0.000 0.424 122 M N 4.414 123.959 119.600 -0.092 0.000 2.353 122 M HA 0.326 4.805 4.480 -0.002 0.000 0.218 122 M C -0.186 176.059 176.300 -0.091 0.000 1.044 122 M CA -0.138 55.136 55.300 -0.042 0.000 0.615 122 M CB 0.520 33.056 32.600 -0.106 0.000 1.531 122 M HN 0.725 nan 8.290 nan 0.000 0.378 123 C N 0.286 119.545 119.300 -0.069 0.000 2.673 123 C HA 0.277 4.736 4.460 -0.002 0.000 0.274 123 C C 1.731 176.563 174.990 -0.264 0.000 1.276 123 C CA 0.385 59.234 59.018 -0.283 0.000 1.701 123 C CB -1.615 25.861 27.740 -0.440 0.000 1.836 123 C HN 1.064 nan 8.230 nan 0.000 0.596 124 S N 0.621 116.317 115.700 -0.007 0.000 4.157 124 S HA -0.254 4.215 4.470 -0.002 0.000 0.521 124 S C 0.092 174.753 174.600 0.102 0.000 1.858 124 S CA 1.863 60.138 58.200 0.125 0.000 4.242 124 S CB -0.835 62.444 63.200 0.132 0.000 0.300 124 S HN 0.834 nan 8.310 nan 0.000 0.454 125 E N 0.523 120.694 120.200 -0.048 0.000 2.283 125 E HA 0.541 4.890 4.350 -0.002 0.000 0.271 125 E C -1.316 175.146 176.600 -0.230 0.000 1.031 125 E CA -0.226 56.183 56.400 0.015 0.000 0.868 125 E CB 0.722 30.449 29.700 0.045 0.000 1.094 125 E HN 0.500 nan 8.360 nan 0.000 0.401 126 Y N 0.945 121.332 120.300 0.145 0.000 2.681 126 Y HA 0.275 4.823 4.550 -0.002 0.000 0.347 126 Y C -2.312 173.643 175.900 0.092 0.000 1.029 126 Y CA -2.061 56.135 58.100 0.160 0.000 1.279 126 Y CB 1.143 39.744 38.460 0.236 0.000 1.096 126 Y HN 0.404 nan 8.280 nan 0.000 0.580 127 P HA 0.167 nan 4.420 nan 0.000 0.278 127 P C 0.954 178.335 177.300 0.135 0.000 1.258 127 P CA -0.418 62.753 63.100 0.118 0.000 0.811 127 P CB 1.329 33.078 31.700 0.082 0.000 1.063 128 E N 1.308 121.567 120.200 0.098 0.000 2.033 128 E HA -0.171 4.178 4.350 -0.002 0.000 0.199 128 E C -0.782 175.886 176.600 0.112 0.000 1.011 128 E CA 2.268 58.726 56.400 0.097 0.000 0.815 128 E CB -1.928 27.811 29.700 0.064 0.000 0.755 128 E HN 0.373 nan 8.360 nan 0.000 0.451 129 P HA -0.200 nan 4.420 nan 0.000 0.218 129 P C 1.759 179.132 177.300 0.121 0.000 1.152 129 P CA 1.182 64.336 63.100 0.091 0.000 0.857 129 P CB -0.217 31.527 31.700 0.073 0.000 0.787 130 L N -1.451 119.858 121.223 0.142 0.000 2.095 130 L HA -0.085 4.254 4.340 -0.002 0.000 0.204 130 L C 2.031 179.059 176.870 0.264 0.000 1.080 130 L CA 1.483 56.429 54.840 0.177 0.000 0.759 130 L CB -0.915 41.236 42.059 0.154 0.000 0.914 130 L HN -0.070 nan 8.230 nan 0.000 0.439 131 L N 0.551 121.955 121.223 0.302 0.000 2.079 131 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 131 L C 2.969 180.028 176.870 0.316 0.000 1.081 131 L CA 1.883 56.957 54.840 0.390 0.000 0.752 131 L CB -1.939 40.307 42.059 0.313 0.000 0.896 131 L HN 0.294 nan 8.230 nan 0.000 0.433 132 A N -0.396 122.541 122.820 0.193 0.000 1.851 132 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 132 A C 2.300 179.964 177.584 0.133 0.000 1.195 132 A CA 1.983 54.089 52.037 0.115 0.000 0.622 132 A CB -0.415 18.634 19.000 0.082 0.000 0.831 132 A HN 0.359 nan 8.150 nan 0.000 0.444 133 M N -0.607 119.102 119.600 0.182 0.000 2.082 133 M HA -0.184 4.295 4.480 -0.002 0.000 0.258 133 M C 2.284 178.797 176.300 0.355 0.000 1.069 133 M CA 1.544 56.991 55.300 0.246 0.000 1.102 133 M CB -1.041 31.697 32.600 0.230 0.000 1.336 133 M HN 0.391 nan 8.290 nan 0.000 0.404 134 L N 0.136 121.570 121.223 0.351 0.000 1.997 134 L HA -0.283 4.056 4.340 -0.002 0.000 0.216 134 L C 2.578 179.746 176.870 0.497 0.000 1.074 134 L CA 1.963 57.081 54.840 0.463 0.000 0.763 134 L CB -0.792 41.601 42.059 0.557 0.000 0.890 134 L HN 0.393 nan 8.230 nan 0.000 0.434 135 E N 0.387 120.652 120.200 0.108 0.000 2.070 135 E HA -0.280 4.068 4.350 -0.002 0.000 0.197 135 E C 1.956 178.466 176.600 -0.150 0.000 1.004 135 E CA 1.578 57.621 56.400 -0.595 0.000 0.805 135 E CB -0.073 29.122 29.700 -0.841 0.000 0.744 135 E HN 0.400 nan 8.360 nan 0.000 0.451 136 E N -0.949 119.219 120.200 -0.052 0.000 2.352 136 E HA -0.225 4.124 4.350 -0.002 0.000 0.203 136 E C 0.589 177.051 176.600 -0.231 0.000 1.024 136 E CA 1.022 57.330 56.400 -0.153 0.000 0.842 136 E CB -0.115 29.460 29.700 -0.209 0.000 0.753 136 E HN 0.535 nan 8.360 nan 0.000 0.508 137 Y N -0.160 120.218 120.300 0.130 0.000 2.681 137 Y HA 0.172 4.721 4.550 -0.002 0.000 0.267 137 Y C 1.502 177.401 175.900 -0.001 0.000 1.166 137 Y CA -0.436 57.713 58.100 0.082 0.000 1.209 137 Y CB 0.264 38.733 38.460 0.015 0.000 1.161 137 Y HN -0.021 nan 8.280 nan 0.000 0.534 138 R N -0.114 120.520 120.500 0.223 0.000 2.211 138 R HA -0.232 4.107 4.340 -0.002 0.000 0.240 138 R C 1.722 178.111 176.300 0.149 0.000 1.144 138 R CA 1.849 58.090 56.100 0.235 0.000 0.992 138 R CB -1.040 29.378 30.300 0.196 0.000 0.869 138 R HN 0.535 nan 8.270 nan 0.000 0.462 139 H N 1.908 121.040 119.070 0.104 0.000 2.352 139 H HA -0.036 4.518 4.556 -0.002 0.000 0.299 139 H C 0.587 175.972 175.328 0.094 0.000 1.097 139 H CA 0.581 56.676 56.048 0.079 0.000 1.311 139 H CB -0.622 29.168 29.762 0.047 0.000 1.377 139 H HN 0.118 nan 8.280 nan 0.000 0.504 140 I N 4.201 124.498 120.570 -0.454 0.000 2.556 140 I HA 0.113 4.281 4.170 -0.002 0.000 0.284 140 I C -2.083 173.982 176.117 -0.086 0.000 1.114 140 I CA -1.973 59.194 61.300 -0.220 0.000 1.418 140 I CB 0.622 38.482 38.000 -0.234 0.000 1.394 140 I HN 0.076 nan 8.210 nan 0.000 0.552 141 P HA 0.225 nan 4.420 nan 0.000 0.271 141 P C -0.859 176.384 177.300 -0.095 0.000 1.220 141 P CA -0.218 62.843 63.100 -0.064 0.000 0.768 141 P CB 0.580 32.234 31.700 -0.076 0.000 0.848 142 M N 2.039 121.576 119.600 -0.105 0.000 2.578 142 M HA 0.682 5.161 4.480 -0.002 0.000 0.276 142 M C -1.680 174.508 176.300 -0.186 0.000 1.245 142 M CA -1.245 53.970 55.300 -0.141 0.000 0.871 142 M CB 2.477 35.004 32.600 -0.121 0.000 1.722 142 M HN 0.074 nan 8.290 nan 0.000 0.473 143 V N 1.600 121.386 119.914 -0.213 0.000 2.789 143 V HA 0.811 4.930 4.120 -0.002 0.000 0.311 143 V C -1.645 174.251 176.094 -0.330 0.000 1.073 143 V CA -0.600 61.543 62.300 -0.262 0.000 0.921 143 V CB 2.230 33.926 31.823 -0.211 0.000 1.009 143 V HN 1.027 nan 8.190 nan 0.000 0.426 144 V N 8.438 128.048 119.914 -0.506 0.000 2.334 144 V HA 0.340 4.459 4.120 -0.002 0.000 0.267 144 V C 1.005 176.807 176.094 -0.487 0.000 1.040 144 V CA -0.098 61.808 62.300 -0.656 0.000 0.866 144 V CB 1.151 32.187 31.823 -1.311 0.000 1.019 144 V HN 0.998 nan 8.190 nan 0.000 0.468 145 M N 3.453 122.883 119.600 -0.284 0.000 2.630 145 M HA 0.164 4.643 4.480 -0.002 0.000 0.254 145 M C 0.263 176.502 176.300 -0.101 0.000 1.092 145 M CA 0.850 56.051 55.300 -0.165 0.000 1.087 145 M CB -0.496 32.042 32.600 -0.103 0.000 1.453 145 M HN 0.768 nan 8.290 nan 0.000 0.509 146 D N -1.133 119.194 120.400 -0.122 0.000 2.957 146 D HA 0.138 4.777 4.640 -0.002 0.000 0.352 146 D C -0.857 175.543 176.300 0.167 0.000 1.352 146 D CA -0.371 53.657 54.000 0.046 0.000 0.831 146 D CB -0.180 40.724 40.800 0.173 0.000 1.147 146 D HN 0.102 nan 8.370 nan 0.000 0.467 147 W N -0.083 121.174 121.300 -0.072 0.000 2.485 147 W HA 0.661 5.320 4.660 -0.002 0.000 0.364 147 W C 1.473 177.964 176.519 -0.048 0.000 1.171 147 W CA -0.927 56.352 57.345 -0.110 0.000 1.304 147 W CB 1.528 30.869 29.460 -0.199 0.000 1.335 147 W HN 0.072 nan 8.180 nan 0.000 0.643 148 G N -0.265 108.648 108.800 0.187 0.000 2.656 148 G HA2 0.026 3.985 3.960 -0.002 0.000 0.211 148 G HA3 0.026 3.985 3.960 -0.002 0.000 0.211 148 G C 0.148 175.082 174.900 0.056 0.000 1.137 148 G CA 0.246 45.406 45.100 0.100 0.000 0.802 148 G HN 0.357 nan 8.290 nan 0.000 0.527 149 E N -0.620 119.601 120.200 0.034 0.000 2.450 149 E HA 0.596 4.945 4.350 -0.002 0.000 0.272 149 E C -1.162 175.464 176.600 0.043 0.000 0.967 149 E CA -1.128 55.270 56.400 -0.002 0.000 0.818 149 E CB 1.156 30.812 29.700 -0.073 0.000 1.401 149 E HN 0.009 nan 8.360 nan 0.000 0.450 150 A N 1.611 124.449 122.820 0.030 0.000 2.805 150 A HA 0.161 4.479 4.320 -0.002 0.000 0.301 150 A C 0.835 178.362 177.584 -0.095 0.000 1.557 150 A CA -0.295 51.805 52.037 0.105 0.000 1.254 150 A CB -0.326 18.716 19.000 0.069 0.000 1.114 150 A HN 0.558 nan 8.150 nan 0.000 0.553 151 K N 1.246 121.343 120.400 -0.505 0.000 2.113 151 K HA -0.059 4.260 4.320 -0.002 0.000 0.208 151 K C 0.901 177.225 176.600 -0.459 0.000 1.047 151 K CA 1.925 57.569 56.287 -1.071 0.000 0.928 151 K CB -0.071 30.692 32.500 -2.895 0.000 0.716 151 K HN 0.834 nan 8.250 nan 0.000 0.446 152 A N -0.414 122.356 122.820 -0.083 0.000 2.524 152 A HA 0.319 4.638 4.320 -0.002 0.000 0.286 152 A C -0.591 177.059 177.584 0.111 0.000 1.203 152 A CA -0.317 51.779 52.037 0.098 0.000 0.736 152 A CB 0.853 19.976 19.000 0.205 0.000 1.322 152 A HN 0.181 nan 8.150 nan 0.000 0.424 153 D N -0.697 119.829 120.400 0.210 0.000 2.366 153 D HA 0.005 4.644 4.640 -0.002 0.000 0.205 153 D C 0.609 177.028 176.300 0.199 0.000 1.022 153 D CA 0.662 54.765 54.000 0.171 0.000 0.868 153 D CB -0.207 40.698 40.800 0.176 0.000 0.953 153 D HN 0.468 nan 8.370 nan 0.000 0.514 154 F N 1.758 121.761 119.950 0.088 0.000 2.777 154 F HA 0.518 5.044 4.527 -0.002 0.000 0.291 154 F C -0.406 175.425 175.800 0.052 0.000 1.187 154 F CA -0.768 57.274 58.000 0.069 0.000 1.406 154 F CB -0.429 38.617 39.000 0.076 0.000 0.982 154 F HN -0.314 nan 8.300 nan 0.000 0.509 155 T N -2.494 111.924 114.554 -0.226 0.000 2.749 155 T HA 0.271 4.620 4.350 -0.002 0.000 0.310 155 T C -1.506 173.083 174.700 -0.184 0.000 1.496 155 T CA -1.024 60.917 62.100 -0.264 0.000 1.006 155 T CB 1.833 70.413 68.868 -0.480 0.000 1.457 155 T HN -0.127 nan 8.240 nan 0.000 0.497 156 D N 0.417 120.698 120.400 -0.199 0.000 2.294 156 D HA 0.728 5.366 4.640 -0.002 0.000 0.250 156 D C -0.484 175.685 176.300 -0.218 0.000 1.058 156 D CA -0.130 53.773 54.000 -0.161 0.000 0.950 156 D CB 1.502 42.221 40.800 -0.134 0.000 1.158 156 D HN 0.895 nan 8.370 nan 0.000 0.453 157 A N 0.647 123.378 122.820 -0.147 0.000 2.455 157 A HA 0.557 4.876 4.320 -0.002 0.000 0.300 157 A C -1.245 176.284 177.584 -0.092 0.000 1.040 157 A CA -0.755 51.192 52.037 -0.150 0.000 0.697 157 A CB 1.613 20.582 19.000 -0.052 0.000 1.265 157 A HN 0.342 nan 8.150 nan 0.000 0.407 158 V N 3.505 123.356 119.914 -0.104 0.000 2.513 158 V HA 0.832 4.951 4.120 -0.002 0.000 0.299 158 V C -0.861 175.215 176.094 -0.030 0.000 1.035 158 V CA -0.617 61.647 62.300 -0.060 0.000 0.889 158 V CB 1.175 32.960 31.823 -0.062 0.000 0.988 158 V HN 1.247 nan 8.190 nan 0.000 0.440 159 I N 3.772 124.331 120.570 -0.018 0.000 2.406 159 I HA 0.662 4.831 4.170 -0.002 0.000 0.290 159 I C 0.408 176.502 176.117 -0.038 0.000 0.999 159 I CA -0.254 61.044 61.300 -0.003 0.000 1.124 159 I CB 1.903 39.910 38.000 0.010 0.000 1.289 159 I HN 0.625 nan 8.210 nan 0.000 0.441 160 D N 3.463 123.861 120.400 -0.003 0.000 2.347 160 D HA -0.069 4.570 4.640 -0.002 0.000 0.213 160 D C 0.103 176.396 176.300 -0.011 0.000 0.985 160 D CA 0.297 54.295 54.000 -0.002 0.000 0.879 160 D CB -0.370 40.465 40.800 0.059 0.000 0.919 160 D HN 0.685 nan 8.370 nan 0.000 0.526 161 N N -0.138 118.564 118.700 0.003 0.000 2.756 161 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 161 N C 0.635 176.261 175.510 0.193 0.000 1.062 161 N CA 0.697 53.784 53.050 0.062 0.000 0.696 161 N CB -1.138 37.304 38.487 -0.076 0.000 0.946 161 N HN 0.475 nan 8.380 nan 0.000 0.548 162 A N -0.664 122.280 122.820 0.206 0.000 2.168 162 A HA -0.048 4.271 4.320 -0.002 0.000 0.215 162 A C 1.764 179.551 177.584 0.339 0.000 1.152 162 A CA 0.951 53.142 52.037 0.258 0.000 0.716 162 A CB -0.288 18.795 19.000 0.138 0.000 0.794 162 A HN 0.478 nan 8.150 nan 0.000 0.465 163 F N 0.427 120.472 119.950 0.158 0.000 2.149 163 F HA -0.001 4.525 4.527 -0.002 0.000 0.294 163 F C 2.066 177.978 175.800 0.187 0.000 1.095 163 F CA 1.679 59.777 58.000 0.164 0.000 1.276 163 F CB -0.200 38.862 39.000 0.104 0.000 1.023 163 F HN 0.335 nan 8.300 nan 0.000 0.480 164 E N 0.163 120.639 120.200 0.459 0.000 2.097 164 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 164 E C 2.360 179.087 176.600 0.211 0.000 1.000 164 E CA 1.310 57.895 56.400 0.308 0.000 0.804 164 E CB -0.691 29.191 29.700 0.303 0.000 0.740 164 E HN 0.577 nan 8.360 nan 0.000 0.454 165 G N 0.344 109.288 108.800 0.241 0.000 2.433 165 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 165 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 165 G C 1.576 176.543 174.900 0.112 0.000 1.186 165 G CA 0.904 46.109 45.100 0.175 0.000 0.779 165 G HN 0.443 nan 8.290 nan 0.000 0.543 166 G N -0.044 108.908 108.800 0.253 0.000 2.513 166 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.219 166 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.219 166 G C 1.693 176.556 174.900 -0.061 0.000 1.160 166 G CA 1.321 46.506 45.100 0.141 0.000 0.767 166 G HN 0.451 nan 8.290 nan 0.000 0.571 167 Y N 0.877 121.034 120.300 -0.239 0.000 2.181 167 Y HA -0.052 4.497 4.550 -0.002 0.000 0.288 167 Y C 3.010 178.807 175.900 -0.172 0.000 1.146 167 Y CA 1.891 59.841 58.100 -0.250 0.000 1.164 167 Y CB -0.103 38.207 38.460 -0.250 0.000 0.982 167 Y HN 0.168 nan 8.280 nan 0.000 0.515 168 M N -0.645 118.965 119.600 0.017 0.000 2.117 168 M HA -0.220 4.259 4.480 -0.002 0.000 0.262 168 M C 2.506 178.700 176.300 -0.177 0.000 1.065 168 M CA 1.636 56.903 55.300 -0.056 0.000 1.114 168 M CB -0.638 31.948 32.600 -0.023 0.000 1.361 168 M HN 0.396 nan 8.290 nan 0.000 0.408 169 A N 0.890 123.540 122.820 -0.284 0.000 1.865 169 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 169 A C 2.385 179.810 177.584 -0.265 0.000 1.191 169 A CA 2.139 53.941 52.037 -0.393 0.000 0.623 169 A CB -1.707 16.744 19.000 -0.915 0.000 0.826 169 A HN 0.544 nan 8.150 nan 0.000 0.444 170 G N -0.606 108.011 108.800 -0.305 0.000 2.476 170 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 170 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 170 G C 1.710 176.437 174.900 -0.288 0.000 1.164 170 G CA 0.964 45.864 45.100 -0.335 0.000 0.768 170 G HN 0.445 nan 8.290 nan 0.000 0.560 171 R N -0.539 119.748 120.500 -0.355 0.000 2.094 171 R HA -0.165 4.174 4.340 -0.002 0.000 0.239 171 R C 2.242 178.485 176.300 -0.095 0.000 1.137 171 R CA 1.601 57.535 56.100 -0.276 0.000 0.943 171 R CB -1.270 28.846 30.300 -0.305 0.000 0.850 171 R HN 0.526 nan 8.270 nan 0.000 0.433 172 Y N 1.842 122.047 120.300 -0.159 0.000 2.151 172 Y HA -0.244 4.305 4.550 -0.002 0.000 0.284 172 Y C 2.334 178.211 175.900 -0.038 0.000 1.166 172 Y CA 1.573 59.623 58.100 -0.084 0.000 1.163 172 Y CB -0.407 38.004 38.460 -0.081 0.000 0.974 172 Y HN -0.021 nan 8.280 nan 0.000 0.511 173 L N -0.616 120.661 121.223 0.090 0.000 1.970 173 L HA -0.303 4.036 4.340 -0.002 0.000 0.212 173 L C 2.405 179.300 176.870 0.042 0.000 1.071 173 L CA 1.597 56.477 54.840 0.066 0.000 0.751 173 L CB -0.927 41.164 42.059 0.054 0.000 0.889 173 L HN 0.281 nan 8.230 nan 0.000 0.432 174 I N 0.296 120.839 120.570 -0.045 0.000 2.091 174 I HA -0.309 3.860 4.170 -0.002 0.000 0.239 174 I C 2.436 178.506 176.117 -0.077 0.000 1.061 174 I CA 1.738 62.993 61.300 -0.074 0.000 1.317 174 I CB -1.202 36.713 38.000 -0.141 0.000 1.031 174 I HN 0.422 nan 8.210 nan 0.000 0.401 175 E N 0.319 120.453 120.200 -0.110 0.000 2.331 175 E HA -0.194 4.154 4.350 -0.002 0.000 0.199 175 E C 1.839 178.347 176.600 -0.154 0.000 1.008 175 E CA 0.526 56.853 56.400 -0.122 0.000 0.843 175 E CB -0.110 29.510 29.700 -0.133 0.000 0.761 175 E HN 0.407 nan 8.360 nan 0.000 0.507 176 R N -0.520 119.877 120.500 -0.171 0.000 2.334 176 R HA 0.062 4.401 4.340 -0.002 0.000 0.216 176 R C 1.061 177.284 176.300 -0.128 0.000 0.905 176 R CA 0.654 56.648 56.100 -0.176 0.000 1.064 176 R CB 1.022 31.194 30.300 -0.214 0.000 1.046 176 R HN 0.319 nan 8.270 nan 0.000 0.508 177 G N 0.719 109.471 108.800 -0.080 0.000 2.168 177 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.197 177 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.197 177 G C -0.055 174.810 174.900 -0.057 0.000 0.997 177 G CA -0.440 44.631 45.100 -0.048 0.000 0.658 177 G HN 0.363 nan 8.290 nan 0.000 0.513 178 H N -0.131 118.976 119.070 0.062 0.000 2.482 178 H HA 0.602 5.157 4.556 -0.002 0.000 0.344 178 H C 1.106 176.412 175.328 -0.036 0.000 1.151 178 H CA -0.020 56.070 56.048 0.070 0.000 1.300 178 H CB 1.190 30.976 29.762 0.039 0.000 1.494 178 H HN 0.273 nan 8.280 nan 0.000 0.542 179 R N 0.625 121.192 120.500 0.112 0.000 2.636 179 R HA 0.084 4.423 4.340 -0.002 0.000 0.259 179 R C -0.369 175.998 176.300 0.111 0.000 0.970 179 R CA -0.002 56.069 56.100 -0.048 0.000 1.107 179 R CB 1.009 31.055 30.300 -0.423 0.000 1.687 179 R HN 0.577 nan 8.270 nan 0.000 0.527 180 E N 1.827 122.152 120.200 0.210 0.000 2.121 180 E HA 0.428 4.777 4.350 -0.002 0.000 0.255 180 E C -0.962 175.673 176.600 0.058 0.000 0.906 180 E CA -0.107 56.455 56.400 0.269 0.000 0.745 180 E CB 1.409 31.306 29.700 0.329 0.000 1.155 180 E HN 0.067 nan 8.360 nan 0.000 0.424 181 I N 1.263 121.890 120.570 0.095 0.000 2.785 181 I HA 0.647 4.816 4.170 -0.002 0.000 0.302 181 I C 0.459 176.586 176.117 0.018 0.000 1.069 181 I CA -0.862 60.444 61.300 0.010 0.000 1.045 181 I CB 2.335 40.444 38.000 0.181 0.000 1.236 181 I HN 0.446 nan 8.210 nan 0.000 0.429 182 G N 1.881 110.617 108.800 -0.106 0.000 2.818 182 G HA2 0.731 4.690 3.960 -0.002 0.000 0.286 182 G HA3 0.731 4.690 3.960 -0.002 0.000 0.286 182 G C -1.891 172.943 174.900 -0.109 0.000 1.364 182 G CA -0.715 44.330 45.100 -0.091 0.000 0.938 182 G HN 0.516 nan 8.290 nan 0.000 0.490 183 V N -0.400 119.429 119.914 -0.140 0.000 2.891 183 V HA 0.650 4.769 4.120 -0.002 0.000 0.304 183 V C -1.500 174.443 176.094 -0.251 0.000 1.171 183 V CA -0.816 61.310 62.300 -0.290 0.000 0.943 183 V CB 1.739 33.268 31.823 -0.491 0.000 1.037 183 V HN 0.634 nan 8.190 nan 0.000 0.427 184 I N 9.248 129.618 120.570 -0.333 0.000 2.460 184 I HA 0.431 4.600 4.170 -0.002 0.000 0.277 184 I C -2.266 173.635 176.117 -0.360 0.000 1.057 184 I CA -1.767 59.366 61.300 -0.278 0.000 1.179 184 I CB 1.851 39.706 38.000 -0.241 0.000 1.329 184 I HN 0.521 nan 8.210 nan 0.000 0.478 185 P HA 0.204 nan 4.420 nan 0.000 0.274 185 P C 0.165 177.236 177.300 -0.382 0.000 1.237 185 P CA -0.104 62.805 63.100 -0.319 0.000 0.793 185 P CB 0.959 32.543 31.700 -0.193 0.000 0.977 186 G N 0.969 109.471 108.800 -0.497 0.000 2.477 186 G HA2 0.453 4.411 3.960 -0.002 0.000 0.304 186 G HA3 0.453 4.411 3.960 -0.002 0.000 0.304 186 G C -2.522 172.104 174.900 -0.458 0.000 1.175 186 G CA -1.821 42.747 45.100 -0.886 0.000 0.907 186 G HN 0.389 nan 8.290 nan 0.000 0.509 187 P HA -0.075 nan 4.420 nan 0.000 0.261 187 P C 1.157 178.441 177.300 -0.027 0.000 1.165 187 P CA 0.146 63.176 63.100 -0.117 0.000 0.759 187 P CB 0.715 32.403 31.700 -0.021 0.000 0.772 188 L N 2.368 123.585 121.223 -0.011 0.000 2.456 188 L HA -0.119 4.219 4.340 -0.002 0.000 0.224 188 L C 1.720 178.622 176.870 0.054 0.000 1.148 188 L CA 1.612 56.467 54.840 0.024 0.000 0.825 188 L CB -0.863 41.209 42.059 0.021 0.000 0.937 188 L HN 0.382 nan 8.230 nan 0.000 0.450 189 E N 0.174 120.410 120.200 0.061 0.000 2.482 189 E HA 0.113 4.462 4.350 -0.002 0.000 0.196 189 E C 0.611 177.286 176.600 0.124 0.000 1.047 189 E CA 0.180 56.630 56.400 0.083 0.000 0.869 189 E CB 0.193 29.938 29.700 0.075 0.000 0.836 189 E HN 0.407 nan 8.360 nan 0.000 0.520 190 A N 0.120 123.025 122.820 0.143 0.000 2.386 190 A HA 0.411 4.730 4.320 -0.002 0.000 0.308 190 A C 0.570 178.253 177.584 0.166 0.000 1.128 190 A CA -0.611 51.540 52.037 0.190 0.000 0.789 190 A CB 1.068 20.205 19.000 0.228 0.000 1.325 190 A HN 0.023 nan 8.150 nan 0.000 0.437 191 N N 0.303 119.111 118.700 0.180 0.000 2.039 191 N HA -0.184 4.555 4.740 -0.002 0.000 0.193 191 N C 1.651 177.222 175.510 0.101 0.000 1.044 191 N CA 3.132 56.268 53.050 0.143 0.000 0.847 191 N CB -0.459 38.129 38.487 0.169 0.000 1.030 191 N HN 0.733 nan 8.380 nan 0.000 0.422 192 T N -3.528 111.061 114.554 0.059 0.000 2.996 192 T HA 0.042 4.391 4.350 -0.002 0.000 0.271 192 T C 1.537 176.272 174.700 0.059 0.000 1.126 192 T CA 1.009 63.080 62.100 -0.049 0.000 1.103 192 T CB -0.765 67.963 68.868 -0.233 0.000 0.870 192 T HN 0.291 nan 8.240 nan 0.000 0.528 193 G N 1.176 110.061 108.800 0.142 0.000 2.568 193 G HA2 0.421 4.379 3.960 -0.002 0.000 0.212 193 G HA3 0.421 4.379 3.960 -0.002 0.000 0.212 193 G C 1.799 176.729 174.900 0.050 0.000 1.821 193 G CA 0.220 45.366 45.100 0.076 0.000 0.904 193 G HN 0.472 nan 8.290 nan 0.000 0.566 194 A N 0.507 123.367 122.820 0.067 0.000 1.954 194 A HA -0.070 4.249 4.320 -0.002 0.000 0.222 194 A C 2.625 180.290 177.584 0.135 0.000 1.199 194 A CA 2.836 54.926 52.037 0.089 0.000 0.657 194 A CB -1.396 17.658 19.000 0.089 0.000 0.823 194 A HN 0.878 nan 8.150 nan 0.000 0.463 195 G N -1.006 107.879 108.800 0.142 0.000 2.421 195 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 195 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 195 G C 1.749 176.788 174.900 0.232 0.000 1.171 195 G CA 0.949 46.172 45.100 0.205 0.000 0.775 195 G HN 0.620 nan 8.290 nan 0.000 0.543 196 R N -0.561 120.038 120.500 0.165 0.000 2.092 196 R HA 0.050 4.389 4.340 -0.002 0.000 0.231 196 R C 2.472 178.950 176.300 0.296 0.000 1.119 196 R CA 0.988 57.227 56.100 0.233 0.000 0.970 196 R CB -0.501 29.868 30.300 0.115 0.000 0.864 196 R HN 0.368 nan 8.270 nan 0.000 0.440 197 L N 0.696 122.052 121.223 0.222 0.000 2.083 197 L HA -0.070 4.268 4.340 -0.002 0.000 0.209 197 L C 2.189 179.219 176.870 0.266 0.000 1.083 197 L CA 1.801 56.783 54.840 0.236 0.000 0.752 197 L CB -0.361 41.773 42.059 0.125 0.000 0.899 197 L HN 0.116 nan 8.230 nan 0.000 0.433 198 A N -0.798 122.153 122.820 0.218 0.000 1.970 198 A HA 0.082 4.401 4.320 -0.002 0.000 0.216 198 A C 2.308 179.898 177.584 0.008 0.000 1.170 198 A CA 1.012 53.179 52.037 0.217 0.000 0.645 198 A CB -1.380 17.816 19.000 0.326 0.000 0.816 198 A HN 0.493 nan 8.150 nan 0.000 0.447 199 G N -0.800 107.874 108.800 -0.209 0.000 2.446 199 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 199 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 199 G C 1.472 176.206 174.900 -0.276 0.000 1.168 199 G CA 1.230 45.823 45.100 -0.845 0.000 0.771 199 G HN 0.519 nan 8.290 nan 0.000 0.551 200 F N 0.572 120.429 119.950 -0.155 0.000 2.134 200 F HA 0.036 4.561 4.527 -0.002 0.000 0.299 200 F C 2.522 178.284 175.800 -0.063 0.000 1.097 200 F CA 1.789 59.717 58.000 -0.120 0.000 1.264 200 F CB -0.040 38.981 39.000 0.035 0.000 1.001 200 F HN 0.137 nan 8.300 nan 0.000 0.479 201 M N 0.792 120.482 119.600 0.149 0.000 2.279 201 M HA -0.113 4.366 4.480 -0.002 0.000 0.264 201 M C 2.009 178.278 176.300 -0.052 0.000 1.062 201 M CA 1.456 56.782 55.300 0.043 0.000 1.099 201 M CB -0.429 32.279 32.600 0.182 0.000 1.394 201 M HN 0.124 nan 8.290 nan 0.000 0.426 202 K N 0.314 120.702 120.400 -0.020 0.000 1.985 202 K HA -0.025 4.294 4.320 -0.002 0.000 0.210 202 K C 1.807 178.431 176.600 0.040 0.000 1.047 202 K CA 2.176 58.513 56.287 0.083 0.000 0.932 202 K CB -0.977 31.634 32.500 0.184 0.000 0.716 202 K HN 0.221 nan 8.250 nan 0.000 0.439 203 A N 0.994 123.766 122.820 -0.081 0.000 1.927 203 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 203 A C 2.190 179.597 177.584 -0.294 0.000 1.185 203 A CA 2.317 54.139 52.037 -0.359 0.000 0.639 203 A CB -0.643 17.881 19.000 -0.794 0.000 0.820 203 A HN 0.435 nan 8.150 nan 0.000 0.451 204 M N -0.465 118.928 119.600 -0.344 0.000 2.086 204 M HA -0.139 4.340 4.480 -0.002 0.000 0.261 204 M C 1.991 178.210 176.300 -0.134 0.000 1.067 204 M CA 1.559 56.696 55.300 -0.272 0.000 1.116 204 M CB -1.662 30.763 32.600 -0.292 0.000 1.348 204 M HN 0.519 nan 8.290 nan 0.000 0.407 205 E N 0.143 120.295 120.200 -0.080 0.000 2.085 205 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 205 E C 1.937 178.523 176.600 -0.022 0.000 0.994 205 E CA 1.126 57.510 56.400 -0.025 0.000 0.801 205 E CB -0.236 29.473 29.700 0.015 0.000 0.743 205 E HN 0.609 nan 8.360 nan 0.000 0.453 206 E N 0.146 120.336 120.200 -0.017 0.000 2.204 206 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 206 E C 1.597 178.174 176.600 -0.039 0.000 0.990 206 E CA 0.825 57.225 56.400 0.001 0.000 0.821 206 E CB 0.034 29.760 29.700 0.044 0.000 0.750 206 E HN 0.159 nan 8.360 nan 0.000 0.477 207 A N 0.090 122.860 122.820 -0.084 0.000 2.275 207 A HA 0.122 4.441 4.320 -0.002 0.000 0.212 207 A C 0.844 178.377 177.584 -0.086 0.000 1.201 207 A CA -0.075 51.902 52.037 -0.099 0.000 0.843 207 A CB -0.012 18.900 19.000 -0.147 0.000 0.873 207 A HN 0.220 nan 8.150 nan 0.000 0.492 208 M N -0.823 118.740 119.600 -0.062 0.000 2.653 208 M HA -0.154 4.324 4.480 -0.002 0.000 0.203 208 M C -0.660 175.605 176.300 -0.058 0.000 0.502 208 M CA 0.722 55.993 55.300 -0.048 0.000 0.601 208 M CB -1.834 30.740 32.600 -0.044 0.000 2.228 208 M HN 0.334 nan 8.290 nan 0.000 0.711 209 I N 0.485 121.013 120.570 -0.069 0.000 2.428 209 I HA 0.313 4.482 4.170 -0.002 0.000 0.296 209 I C 0.497 176.602 176.117 -0.019 0.000 0.985 209 I CA -0.321 60.944 61.300 -0.058 0.000 1.260 209 I CB 1.895 39.843 38.000 -0.086 0.000 1.389 209 I HN 0.077 nan 8.210 nan 0.000 0.484 210 K N 4.345 124.752 120.400 0.012 0.000 2.307 210 K HA 0.447 4.766 4.320 -0.002 0.000 0.263 210 K C -1.086 175.558 176.600 0.073 0.000 0.973 210 K CA -0.413 55.892 56.287 0.029 0.000 0.846 210 K CB 1.767 34.273 32.500 0.010 0.000 1.100 210 K HN 0.299 nan 8.250 nan 0.000 0.438 211 V N 6.723 126.700 119.914 0.105 0.000 2.348 211 V HA 0.271 4.390 4.120 -0.002 0.000 0.270 211 V C -1.865 174.289 176.094 0.100 0.000 1.037 211 V CA -1.738 60.668 62.300 0.177 0.000 0.872 211 V CB 0.601 32.585 31.823 0.268 0.000 1.002 211 V HN 0.765 nan 8.190 nan 0.000 0.464 212 P HA 0.117 nan 4.420 nan 0.000 0.268 212 P C 0.519 177.810 177.300 -0.015 0.000 1.204 212 P CA -0.235 62.795 63.100 -0.116 0.000 0.768 212 P CB 0.871 32.299 31.700 -0.453 0.000 0.842 213 E N 0.831 121.023 120.200 -0.014 0.000 2.333 213 E HA -0.154 4.195 4.350 -0.002 0.000 0.198 213 E C 1.294 177.921 176.600 0.044 0.000 1.007 213 E CA 1.166 57.584 56.400 0.030 0.000 0.845 213 E CB -0.761 28.951 29.700 0.020 0.000 0.766 213 E HN 0.372 nan 8.360 nan 0.000 0.507 214 S N -0.292 115.402 115.700 -0.010 0.000 2.507 214 S HA -0.082 4.387 4.470 -0.002 0.000 0.235 214 S C 0.640 175.390 174.600 0.249 0.000 0.988 214 S CA 0.355 58.578 58.200 0.037 0.000 0.944 214 S CB -0.299 62.855 63.200 -0.076 0.000 0.762 214 S HN 0.389 nan 8.310 nan 0.000 0.526 215 W N 1.917 123.206 121.300 -0.019 0.000 3.239 215 W HA 0.513 5.172 4.660 -0.002 0.000 0.348 215 W C -0.194 176.306 176.519 -0.032 0.000 1.183 215 W CA -1.776 55.552 57.345 -0.029 0.000 1.819 215 W CB -0.391 29.053 29.460 -0.028 0.000 1.091 215 W HN 0.172 nan 8.180 nan 0.000 0.629 216 I N 1.401 122.073 120.570 0.171 0.000 2.355 216 I HA 0.315 4.483 4.170 -0.002 0.000 0.288 216 I C -0.522 175.605 176.117 0.016 0.000 0.999 216 I CA -0.779 60.561 61.300 0.066 0.000 1.163 216 I CB 1.208 39.245 38.000 0.063 0.000 1.316 216 I HN -0.516 nan 8.210 nan 0.000 0.454 217 V N 4.844 124.734 119.914 -0.039 0.000 2.532 217 V HA 0.218 4.337 4.120 -0.002 0.000 0.294 217 V C -0.167 175.867 176.094 -0.099 0.000 1.036 217 V CA -0.785 61.483 62.300 -0.053 0.000 0.876 217 V CB 1.477 33.276 31.823 -0.040 0.000 1.012 217 V HN 0.689 nan 8.190 nan 0.000 0.432 218 Q N 2.767 122.513 119.800 -0.090 0.000 2.286 218 Q HA 0.454 4.793 4.340 -0.002 0.000 0.290 218 Q C 0.422 176.336 176.000 -0.143 0.000 1.049 218 Q CA 1.279 57.008 55.803 -0.123 0.000 0.923 218 Q CB 0.956 29.644 28.738 -0.085 0.000 1.183 218 Q HN 1.003 nan 8.270 nan 0.000 0.383 219 G N 2.163 110.831 108.800 -0.220 0.000 3.016 219 G HA2 0.451 4.410 3.960 -0.002 0.000 0.270 219 G HA3 0.451 4.410 3.960 -0.002 0.000 0.270 219 G C -0.857 173.875 174.900 -0.280 0.000 1.352 219 G CA -0.224 44.740 45.100 -0.226 0.000 1.060 219 G HN 0.790 nan 8.290 nan 0.000 0.538 220 D N -2.953 117.308 120.400 -0.231 0.000 2.582 220 D HA 0.179 4.818 4.640 -0.002 0.000 0.246 220 D C 0.416 176.680 176.300 -0.060 0.000 1.334 220 D CA -0.690 53.211 54.000 -0.165 0.000 0.805 220 D CB -0.102 40.690 40.800 -0.015 0.000 1.087 220 D HN 0.227 nan 8.370 nan 0.000 0.499 221 F N -0.034 119.883 119.950 -0.055 0.000 2.656 221 F HA -0.219 4.307 4.527 -0.002 0.000 0.381 221 F C 0.108 175.890 175.800 -0.029 0.000 0.603 221 F CA 0.382 58.334 58.000 -0.079 0.000 1.335 221 F CB -1.433 37.499 39.000 -0.113 0.000 1.836 221 F HN 0.052 nan 8.300 nan 0.000 0.290 222 E N 1.847 122.120 120.200 0.120 0.000 2.175 222 E HA 0.236 4.585 4.350 -0.002 0.000 0.278 222 E C -1.623 175.013 176.600 0.062 0.000 0.969 222 E CA -1.593 54.868 56.400 0.101 0.000 0.796 222 E CB 1.390 31.149 29.700 0.100 0.000 1.104 222 E HN -0.136 nan 8.360 nan 0.000 0.395 223 P HA -0.262 nan 4.420 nan 0.000 0.218 223 P C 1.153 178.494 177.300 0.069 0.000 1.150 223 P CA 1.411 64.548 63.100 0.063 0.000 0.841 223 P CB 0.419 32.147 31.700 0.046 0.000 0.784 224 E N 0.436 120.660 120.200 0.040 0.000 2.072 224 E HA -0.147 4.201 4.350 -0.002 0.000 0.190 224 E C 2.127 178.775 176.600 0.079 0.000 0.982 224 E CA 1.649 58.070 56.400 0.035 0.000 0.803 224 E CB -0.809 28.886 29.700 -0.009 0.000 0.755 224 E HN 0.258 nan 8.360 nan 0.000 0.453 225 S N -0.345 115.378 115.700 0.039 0.000 2.370 225 S HA -0.137 4.331 4.470 -0.002 0.000 0.226 225 S C 2.176 176.781 174.600 0.008 0.000 1.033 225 S CA 1.223 59.429 58.200 0.009 0.000 1.011 225 S CB -1.279 61.900 63.200 -0.035 0.000 0.852 225 S HN 0.397 nan 8.310 nan 0.000 0.457 226 G N 0.632 109.444 108.800 0.019 0.000 2.552 226 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.216 226 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.216 226 G C 1.117 176.032 174.900 0.025 0.000 1.240 226 G CA 1.018 46.119 45.100 0.001 0.000 0.796 226 G HN 0.529 nan 8.290 nan 0.000 0.568 227 Y N 1.751 122.027 120.300 -0.040 0.000 1.929 227 Y HA -0.386 4.163 4.550 -0.002 0.000 0.247 227 Y C 3.237 179.116 175.900 -0.034 0.000 1.176 227 Y CA 2.990 61.069 58.100 -0.034 0.000 1.075 227 Y CB -0.320 38.123 38.460 -0.027 0.000 0.907 227 Y HN 0.172 nan 8.280 nan 0.000 0.499 228 R N -0.140 120.490 120.500 0.218 0.000 2.117 228 R HA -0.192 4.147 4.340 -0.002 0.000 0.243 228 R C 2.478 178.780 176.300 0.003 0.000 1.143 228 R CA 1.340 57.504 56.100 0.106 0.000 0.968 228 R CB -0.814 29.544 30.300 0.096 0.000 0.863 228 R HN 0.482 nan 8.270 nan 0.000 0.444 229 A N 0.979 123.785 122.820 -0.023 0.000 1.858 229 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 229 A C 2.155 179.691 177.584 -0.081 0.000 1.190 229 A CA 1.549 53.553 52.037 -0.055 0.000 0.617 229 A CB -0.461 18.491 19.000 -0.080 0.000 0.827 229 A HN 0.225 nan 8.150 nan 0.000 0.443 230 M N -0.050 119.481 119.600 -0.115 0.000 2.082 230 M HA -0.227 4.252 4.480 -0.002 0.000 0.258 230 M C 2.230 178.446 176.300 -0.140 0.000 1.069 230 M CA 2.416 57.628 55.300 -0.146 0.000 1.102 230 M CB -0.850 31.640 32.600 -0.183 0.000 1.336 230 M HN 0.623 nan 8.290 nan 0.000 0.404 231 Q N -0.562 119.142 119.800 -0.160 0.000 2.045 231 Q HA -0.276 4.062 4.340 -0.002 0.000 0.206 231 Q C 2.181 178.147 176.000 -0.056 0.000 0.991 231 Q CA 2.264 57.990 55.803 -0.127 0.000 0.851 231 Q CB -0.353 28.320 28.738 -0.107 0.000 0.911 231 Q HN 0.679 nan 8.270 nan 0.000 0.418 232 Q N -0.343 119.438 119.800 -0.032 0.000 2.226 232 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 232 Q C 1.998 178.009 176.000 0.017 0.000 0.975 232 Q CA 1.247 57.051 55.803 0.001 0.000 0.866 232 Q CB 0.028 28.771 28.738 0.009 0.000 0.915 232 Q HN 0.498 nan 8.270 nan 0.000 0.440 233 I N -0.092 120.468 120.570 -0.017 0.000 2.333 233 I HA -0.232 3.936 4.170 -0.002 0.000 0.246 233 I C 1.786 177.899 176.117 -0.006 0.000 1.106 233 I CA 0.803 62.098 61.300 -0.009 0.000 1.411 233 I CB 0.035 37.952 38.000 -0.139 0.000 1.082 233 I HN 0.140 nan 8.210 nan 0.000 0.420 234 L N -0.793 120.401 121.223 -0.048 0.000 2.552 234 L HA 0.008 4.347 4.340 -0.002 0.000 0.227 234 L C 1.582 178.458 176.870 0.010 0.000 1.146 234 L CA 0.464 55.284 54.840 -0.032 0.000 0.858 234 L CB -0.493 41.527 42.059 -0.066 0.000 0.969 234 L HN 0.070 nan 8.230 nan 0.000 0.451 235 S N 0.407 116.118 115.700 0.019 0.000 2.677 235 S HA 0.104 4.572 4.470 -0.002 0.000 0.246 235 S C 0.208 174.844 174.600 0.059 0.000 1.005 235 S CA -0.222 57.997 58.200 0.031 0.000 1.062 235 S CB -0.302 62.910 63.200 0.019 0.000 0.778 235 S HN 0.488 nan 8.310 nan 0.000 0.461 236 Q N -0.327 119.529 119.800 0.093 0.000 2.379 236 Q HA 0.471 4.810 4.340 -0.002 0.000 0.278 236 Q C -2.321 173.767 176.000 0.148 0.000 1.068 236 Q CA -1.939 53.936 55.803 0.119 0.000 0.816 236 Q CB 1.228 30.052 28.738 0.144 0.000 1.387 236 Q HN -0.085 nan 8.270 nan 0.000 0.413 237 P HA -0.328 nan 4.420 nan 0.000 0.222 237 P C -0.307 177.121 177.300 0.215 0.000 1.147 237 P CA 1.733 64.913 63.100 0.133 0.000 0.958 237 P CB -0.114 31.649 31.700 0.105 0.000 0.788 238 H N 0.379 119.530 119.070 0.135 0.000 2.488 238 H HA 0.438 4.993 4.556 -0.002 0.000 0.322 238 H C 0.374 175.981 175.328 0.466 0.000 1.078 238 H CA -1.107 55.070 56.048 0.214 0.000 1.260 238 H CB 0.790 30.619 29.762 0.112 0.000 1.425 238 H HN 0.078 nan 8.280 nan 0.000 0.471 239 R N 4.140 124.914 120.500 0.456 0.000 2.807 239 R HA 0.514 4.853 4.340 -0.002 0.000 0.276 239 R C -3.169 173.027 176.300 -0.174 0.000 0.979 239 R CA -2.273 53.975 56.100 0.247 0.000 0.928 239 R CB 1.287 31.618 30.300 0.051 0.000 1.191 239 R HN 0.339 nan 8.270 nan 0.000 0.471 240 P HA -0.009 nan 4.420 nan 0.000 0.271 240 P C 0.308 177.394 177.300 -0.357 0.000 1.233 240 P CA -0.266 62.183 63.100 -1.085 0.000 0.789 240 P CB 0.675 31.544 31.700 -1.384 0.000 0.951 241 T N -2.941 111.537 114.554 -0.128 0.000 3.060 241 T HA 0.521 4.870 4.350 -0.002 0.000 0.249 241 T C 0.357 175.032 174.700 -0.042 0.000 1.079 241 T CA 0.289 62.414 62.100 0.041 0.000 1.013 241 T CB -0.315 68.701 68.868 0.247 0.000 0.975 241 T HN 0.626 nan 8.240 nan 0.000 0.518 242 A N -0.135 122.563 122.820 -0.203 0.000 2.604 242 A HA 0.713 5.031 4.320 -0.002 0.000 0.295 242 A C -1.654 175.794 177.584 -0.227 0.000 1.067 242 A CA -0.666 51.184 52.037 -0.313 0.000 0.683 242 A CB 1.858 20.413 19.000 -0.741 0.000 1.281 242 A HN 0.318 nan 8.150 nan 0.000 0.407 243 V N 1.766 121.583 119.914 -0.161 0.000 2.686 243 V HA 0.634 4.752 4.120 -0.002 0.000 0.306 243 V C -1.615 174.480 176.094 0.003 0.000 1.065 243 V CA -0.452 61.782 62.300 -0.110 0.000 0.894 243 V CB 1.791 33.511 31.823 -0.172 0.000 1.004 243 V HN 1.027 nan 8.190 nan 0.000 0.424 244 F N 6.718 126.550 119.950 -0.196 0.000 2.385 244 F HA 0.555 5.081 4.527 -0.002 0.000 0.360 244 F C -0.103 175.557 175.800 -0.233 0.000 1.122 244 F CA -1.151 56.728 58.000 -0.202 0.000 1.090 244 F CB 0.804 39.599 39.000 -0.341 0.000 1.150 244 F HN 0.526 nan 8.300 nan 0.000 0.472 245 C N 7.187 126.121 119.300 -0.610 0.000 2.239 245 C HA 0.480 4.938 4.460 -0.002 0.000 0.325 245 C C 1.838 176.346 174.990 -0.803 0.000 1.231 245 C CA 0.238 58.871 59.018 -0.642 0.000 1.652 245 C CB -0.490 27.100 27.740 -0.250 0.000 2.284 245 C HN 1.113 nan 8.230 nan 0.000 0.499 246 G N 4.354 112.657 108.800 -0.830 0.000 2.681 246 G HA2 0.132 4.091 3.960 -0.002 0.000 0.224 246 G HA3 0.132 4.091 3.960 -0.002 0.000 0.224 246 G C 0.714 175.510 174.900 -0.173 0.000 1.100 246 G CA 1.167 45.960 45.100 -0.512 0.000 0.743 246 G HN 1.315 nan 8.290 nan 0.000 0.612 247 G N -1.969 106.785 108.800 -0.077 0.000 2.742 247 G HA2 0.445 4.403 3.960 -0.002 0.000 0.296 247 G HA3 0.445 4.403 3.960 -0.002 0.000 0.296 247 G C -0.270 174.664 174.900 0.056 0.000 1.436 247 G CA 0.101 45.229 45.100 0.048 0.000 0.928 247 G HN -0.107 nan 8.290 nan 0.000 0.520 248 D N 0.643 121.087 120.400 0.073 0.000 2.123 248 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 248 D C 2.503 178.942 176.300 0.231 0.000 0.992 248 D CA 0.742 54.799 54.000 0.096 0.000 0.833 248 D CB 0.220 41.016 40.800 -0.007 0.000 0.954 248 D HN 0.308 nan 8.370 nan 0.000 0.455 249 I N 0.185 120.868 120.570 0.188 0.000 2.361 249 I HA -0.156 4.012 4.170 -0.002 0.000 0.251 249 I C 2.234 178.438 176.117 0.144 0.000 1.133 249 I CA 0.892 62.314 61.300 0.203 0.000 1.413 249 I CB -0.650 37.441 38.000 0.151 0.000 1.073 249 I HN 0.123 nan 8.210 nan 0.000 0.424 250 M N -0.003 119.659 119.600 0.104 0.000 2.349 250 M HA -0.067 4.412 4.480 -0.002 0.000 0.266 250 M C 2.361 178.686 176.300 0.042 0.000 1.076 250 M CA 1.182 56.509 55.300 0.045 0.000 1.126 250 M CB -0.105 32.476 32.600 -0.031 0.000 1.392 250 M HN 0.215 nan 8.290 nan 0.000 0.440 251 A N 0.518 123.387 122.820 0.081 0.000 1.873 251 A HA -0.213 4.106 4.320 -0.002 0.000 0.215 251 A C 2.127 179.792 177.584 0.135 0.000 1.186 251 A CA 1.682 53.773 52.037 0.089 0.000 0.616 251 A CB -0.690 18.386 19.000 0.127 0.000 0.823 251 A HN 0.595 nan 8.150 nan 0.000 0.442 252 M N 0.052 119.786 119.600 0.223 0.000 2.149 252 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 252 M C 1.983 178.294 176.300 0.019 0.000 1.064 252 M CA 2.088 57.425 55.300 0.062 0.000 1.102 252 M CB -0.530 31.994 32.600 -0.127 0.000 1.369 252 M HN 0.327 nan 8.290 nan 0.000 0.408 253 G N -0.139 108.697 108.800 0.060 0.000 2.446 253 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 253 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 253 G C 1.498 176.439 174.900 0.069 0.000 1.168 253 G CA 1.012 46.167 45.100 0.091 0.000 0.771 253 G HN 0.664 nan 8.290 nan 0.000 0.551 254 A N -0.202 122.619 122.820 0.001 0.000 2.066 254 A HA 0.243 4.562 4.320 -0.002 0.000 0.218 254 A C 2.295 179.834 177.584 -0.074 0.000 1.157 254 A CA 0.980 52.974 52.037 -0.073 0.000 0.670 254 A CB -0.219 18.732 19.000 -0.082 0.000 0.804 254 A HN 0.283 nan 8.150 nan 0.000 0.453 255 L N -0.314 120.899 121.223 -0.017 0.000 2.017 255 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 255 L C 2.863 179.714 176.870 -0.032 0.000 1.073 255 L CA 1.814 56.646 54.840 -0.014 0.000 0.745 255 L CB -1.327 40.744 42.059 0.020 0.000 0.894 255 L HN 0.673 nan 8.230 nan 0.000 0.432 256 C N -0.516 118.784 119.300 -0.001 0.000 2.425 256 C HA -0.130 4.329 4.460 -0.002 0.000 0.277 256 C C 2.966 177.935 174.990 -0.035 0.000 1.280 256 C CA 0.751 59.803 59.018 0.056 0.000 1.744 256 C CB -1.180 26.649 27.740 0.149 0.000 1.989 256 C HN 0.520 nan 8.230 nan 0.000 0.491 257 A N 0.493 123.108 122.820 -0.341 0.000 1.969 257 A HA 0.243 4.562 4.320 -0.002 0.000 0.218 257 A C 2.527 179.936 177.584 -0.292 0.000 1.169 257 A CA 1.995 53.628 52.037 -0.674 0.000 0.635 257 A CB -1.037 17.215 19.000 -1.246 0.000 0.810 257 A HN 0.956 nan 8.150 nan 0.000 0.445 258 A N 0.072 122.780 122.820 -0.187 0.000 1.898 258 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 258 A C 1.812 179.355 177.584 -0.068 0.000 1.181 258 A CA 1.973 53.943 52.037 -0.112 0.000 0.620 258 A CB -0.717 18.233 19.000 -0.084 0.000 0.819 258 A HN 0.531 nan 8.150 nan 0.000 0.442 259 D N -0.214 120.157 120.400 -0.047 0.000 2.133 259 D HA -0.190 4.449 4.640 -0.002 0.000 0.195 259 D C 1.867 178.161 176.300 -0.011 0.000 0.997 259 D CA 1.762 55.752 54.000 -0.016 0.000 0.840 259 D CB -0.146 40.655 40.800 0.000 0.000 0.947 259 D HN 0.636 nan 8.370 nan 0.000 0.452 260 E N -0.642 119.550 120.200 -0.013 0.000 2.204 260 E HA -0.130 4.218 4.350 -0.002 0.000 0.195 260 E C 1.633 178.229 176.600 -0.007 0.000 0.990 260 E CA 0.722 57.128 56.400 0.010 0.000 0.821 260 E CB -0.132 29.608 29.700 0.066 0.000 0.750 260 E HN 0.538 nan 8.360 nan 0.000 0.477 261 M N -0.317 119.261 119.600 -0.036 0.000 2.505 261 M HA 0.196 4.675 4.480 -0.002 0.000 0.230 261 M C 0.982 177.273 176.300 -0.016 0.000 1.153 261 M CA 0.460 55.743 55.300 -0.027 0.000 0.997 261 M CB 0.443 33.016 32.600 -0.044 0.000 1.606 261 M HN 0.161 nan 8.290 nan 0.000 0.481 262 G N 2.045 110.838 108.800 -0.012 0.000 2.225 262 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.267 262 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.267 262 G C -0.251 174.645 174.900 -0.007 0.000 1.024 262 G CA -0.151 44.946 45.100 -0.005 0.000 0.784 262 G HN 0.363 nan 8.290 nan 0.000 0.507 263 L N -0.280 120.933 121.223 -0.017 0.000 2.371 263 L HA 0.752 5.090 4.340 -0.002 0.000 0.272 263 L C 0.647 177.510 176.870 -0.011 0.000 1.124 263 L CA -1.087 53.742 54.840 -0.017 0.000 0.816 263 L CB 1.333 43.372 42.059 -0.034 0.000 1.129 263 L HN 0.249 nan 8.230 nan 0.000 0.448 264 R N 2.409 122.907 120.500 -0.002 0.000 2.338 264 R HA 0.657 4.996 4.340 -0.002 0.000 0.317 264 R C -1.664 174.641 176.300 0.009 0.000 0.968 264 R CA -0.608 55.496 56.100 0.006 0.000 0.849 264 R CB 1.025 31.332 30.300 0.011 0.000 1.128 264 R HN 0.343 nan 8.270 nan 0.000 0.448 265 V N 7.962 127.884 119.914 0.014 0.000 2.487 265 V HA 0.405 4.524 4.120 -0.002 0.000 0.298 265 V C -1.703 174.411 176.094 0.033 0.000 1.028 265 V CA -1.410 60.902 62.300 0.020 0.000 0.860 265 V CB 2.054 33.885 31.823 0.015 0.000 0.991 265 V HN 0.787 nan 8.190 nan 0.000 0.427 266 P HA 0.012 nan 4.420 nan 0.000 0.235 266 P C 1.112 178.439 177.300 0.044 0.000 1.177 266 P CA 0.340 63.467 63.100 0.045 0.000 0.785 266 P CB 0.486 32.224 31.700 0.065 0.000 0.885 267 Q N 0.776 120.598 119.800 0.037 0.000 2.165 267 Q HA -0.227 4.112 4.340 -0.002 0.000 0.215 267 Q C 1.537 177.556 176.000 0.032 0.000 1.010 267 Q CA 2.490 58.313 55.803 0.033 0.000 0.896 267 Q CB -1.050 27.703 28.738 0.025 0.000 0.956 267 Q HN 0.384 nan 8.270 nan 0.000 0.413 268 D N -1.257 119.157 120.400 0.024 0.000 2.338 268 D HA 0.068 4.707 4.640 -0.002 0.000 0.224 268 D C -0.005 176.306 176.300 0.018 0.000 0.967 268 D CA 0.525 54.536 54.000 0.019 0.000 0.896 268 D CB 0.465 41.270 40.800 0.008 0.000 1.028 268 D HN 0.079 nan 8.370 nan 0.000 0.493 269 V N 0.532 120.449 119.914 0.004 0.000 2.577 269 V HA 0.381 4.500 4.120 -0.002 0.000 0.303 269 V C 0.045 176.129 176.094 -0.016 0.000 1.042 269 V CA -0.980 61.307 62.300 -0.021 0.000 0.872 269 V CB 2.054 33.842 31.823 -0.059 0.000 0.998 269 V HN -0.131 nan 8.190 nan 0.000 0.423 270 S N 3.524 119.202 115.700 -0.036 0.000 2.584 270 S HA 0.673 5.142 4.470 -0.002 0.000 0.273 270 S C -0.620 173.944 174.600 -0.059 0.000 1.311 270 S CA -0.286 57.887 58.200 -0.045 0.000 1.034 270 S CB 0.822 63.971 63.200 -0.084 0.000 0.939 270 S HN 0.552 nan 8.310 nan 0.000 0.513 271 L N 5.302 126.523 121.223 -0.003 0.000 2.406 271 L HA 0.602 4.941 4.340 -0.002 0.000 0.270 271 L C -0.905 175.995 176.870 0.050 0.000 0.982 271 L CA -0.282 54.564 54.840 0.009 0.000 0.843 271 L CB 1.096 43.161 42.059 0.009 0.000 1.225 271 L HN 0.686 nan 8.230 nan 0.000 0.412 272 I N 3.804 124.428 120.570 0.091 0.000 2.377 272 I HA 0.689 4.858 4.170 -0.002 0.000 0.293 272 I C 0.493 176.740 176.117 0.216 0.000 0.987 272 I CA -0.196 61.190 61.300 0.143 0.000 1.185 272 I CB 1.581 39.673 38.000 0.153 0.000 1.341 272 I HN 0.691 nan 8.210 nan 0.000 0.455 273 G N 5.434 114.314 108.800 0.133 0.000 2.702 273 G HA2 0.398 4.357 3.960 -0.002 0.000 0.254 273 G HA3 0.398 4.357 3.960 -0.002 0.000 0.254 273 G C -1.968 173.090 174.900 0.264 0.000 1.380 273 G CA -0.173 45.005 45.100 0.130 0.000 1.042 273 G HN 0.513 nan 8.290 nan 0.000 0.557 274 Y N -0.848 119.490 120.300 0.063 0.000 2.376 274 Y HA 0.417 4.966 4.550 -0.002 0.000 0.321 274 Y C -0.362 175.537 175.900 -0.002 0.000 1.189 274 Y CA -0.879 57.274 58.100 0.088 0.000 1.069 274 Y CB 1.805 40.354 38.460 0.148 0.000 1.292 274 Y HN 0.652 nan 8.280 nan 0.000 0.430 275 D N 1.694 122.363 120.400 0.449 0.000 1.874 275 D HA -0.172 4.467 4.640 -0.002 0.000 0.249 275 D C -0.537 175.789 176.300 0.044 0.000 0.589 275 D CA 1.100 55.242 54.000 0.236 0.000 1.013 275 D CB -0.806 40.069 40.800 0.126 0.000 1.484 275 D HN 0.506 nan 8.370 nan 0.000 0.774 276 N N 0.492 119.206 118.700 0.022 0.000 2.699 276 N HA -0.152 4.587 4.740 -0.002 0.000 0.257 276 N C -0.331 175.167 175.510 -0.020 0.000 1.077 276 N CA 0.926 53.969 53.050 -0.012 0.000 0.702 276 N CB -1.384 37.157 38.487 0.091 0.000 0.886 276 N HN 0.460 nan 8.380 nan 0.000 0.549 277 V N -0.444 119.445 119.914 -0.043 0.000 3.051 277 V HA 0.296 4.415 4.120 -0.002 0.000 0.306 277 V C 2.002 178.086 176.094 -0.017 0.000 1.083 277 V CA -0.196 62.098 62.300 -0.011 0.000 1.104 277 V CB 0.988 32.828 31.823 0.028 0.000 1.027 277 V HN 0.404 nan 8.190 nan 0.000 0.483 278 R N 1.246 121.762 120.500 0.026 0.000 2.185 278 R HA -0.144 4.195 4.340 -0.002 0.000 0.247 278 R C 1.378 177.736 176.300 0.096 0.000 1.159 278 R CA 1.925 58.056 56.100 0.053 0.000 0.988 278 R CB -0.200 30.138 30.300 0.063 0.000 0.871 278 R HN 0.833 nan 8.270 nan 0.000 0.458 279 N N -0.376 118.399 118.700 0.126 0.000 2.325 279 N HA 0.054 4.793 4.740 -0.002 0.000 0.182 279 N C 1.309 176.904 175.510 0.142 0.000 1.088 279 N CA 0.593 53.804 53.050 0.268 0.000 0.879 279 N CB 0.224 38.949 38.487 0.396 0.000 0.983 279 N HN 0.125 nan 8.380 nan 0.000 0.471 280 A N 1.738 124.342 122.820 -0.360 0.000 1.958 280 A HA -0.223 4.096 4.320 -0.002 0.000 0.221 280 A C 2.209 179.506 177.584 -0.479 0.000 1.178 280 A CA 1.402 52.825 52.037 -1.024 0.000 0.642 280 A CB -0.519 18.101 19.000 -0.634 0.000 0.816 280 A HN 0.179 nan 8.150 nan 0.000 0.453 281 R N -1.367 118.981 120.500 -0.253 0.000 2.152 281 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 281 R C 0.473 176.652 176.300 -0.202 0.000 1.117 281 R CA 1.502 57.428 56.100 -0.291 0.000 0.981 281 R CB -0.289 29.719 30.300 -0.487 0.000 0.870 281 R HN 0.621 nan 8.270 nan 0.000 0.451 282 Y N -0.509 119.870 120.300 0.132 0.000 2.583 282 Y HA 0.189 4.738 4.550 -0.002 0.000 0.294 282 Y C 0.113 176.230 175.900 0.361 0.000 1.170 282 Y CA -0.726 57.492 58.100 0.198 0.000 1.265 282 Y CB -0.038 38.509 38.460 0.145 0.000 1.119 282 Y HN -0.180 nan 8.280 nan 0.000 0.522 283 F N 0.202 120.222 119.950 0.118 0.000 2.426 283 F HA 0.291 4.817 4.527 -0.002 0.000 0.309 283 F C 0.943 176.787 175.800 0.073 0.000 1.246 283 F CA -0.757 57.293 58.000 0.084 0.000 1.229 283 F CB 0.385 39.417 39.000 0.054 0.000 1.255 283 F HN -0.327 nan 8.300 nan 0.000 0.558 284 T N 3.532 118.208 114.554 0.203 0.000 2.963 284 T HA 0.339 4.688 4.350 -0.002 0.000 0.328 284 T C -2.273 172.485 174.700 0.096 0.000 1.048 284 T CA -0.918 61.256 62.100 0.123 0.000 1.033 284 T CB 1.198 70.110 68.868 0.074 0.000 1.010 284 T HN 0.270 nan 8.240 nan 0.000 0.469 285 P HA 0.549 nan 4.420 nan 0.000 0.282 285 P C -0.618 176.758 177.300 0.126 0.000 1.287 285 P CA -0.700 62.460 63.100 0.099 0.000 0.792 285 P CB 0.645 32.388 31.700 0.070 0.000 1.163 286 A N 0.834 123.703 122.820 0.082 0.000 2.537 286 A HA 0.113 4.432 4.320 -0.002 0.000 0.260 286 A C 0.397 177.987 177.584 0.010 0.000 1.082 286 A CA -0.179 51.881 52.037 0.038 0.000 0.765 286 A CB -1.214 17.770 19.000 -0.027 0.000 1.019 286 A HN 0.558 nan 8.150 nan 0.000 0.507 287 L N 3.275 124.486 121.223 -0.020 0.000 2.540 287 L HA 0.120 4.459 4.340 -0.002 0.000 0.276 287 L C 0.759 177.574 176.870 -0.092 0.000 1.212 287 L CA 1.195 55.995 54.840 -0.066 0.000 0.893 287 L CB 0.528 42.467 42.059 -0.201 0.000 1.138 287 L HN 0.669 nan 8.230 nan 0.000 0.491 288 T N 4.198 118.718 114.554 -0.058 0.000 2.749 288 T HA 0.517 4.866 4.350 -0.002 0.000 0.287 288 T C -0.235 174.402 174.700 -0.104 0.000 0.970 288 T CA -0.168 61.875 62.100 -0.096 0.000 0.980 288 T CB 0.748 69.572 68.868 -0.074 0.000 0.924 288 T HN 0.801 nan 8.240 nan 0.000 0.456 289 T N 2.966 117.436 114.554 -0.140 0.000 2.792 289 T HA 0.543 4.891 4.350 -0.002 0.000 0.303 289 T C -1.317 173.278 174.700 -0.174 0.000 1.310 289 T CA -0.717 61.314 62.100 -0.115 0.000 1.007 289 T CB 0.756 69.582 68.868 -0.071 0.000 1.335 289 T HN 0.247 nan 8.240 nan 0.000 0.504 290 I N 3.676 124.091 120.570 -0.259 0.000 2.441 290 I HA 0.266 4.435 4.170 -0.002 0.000 0.287 290 I C 0.621 176.629 176.117 -0.182 0.000 1.049 290 I CA -0.445 60.609 61.300 -0.410 0.000 1.381 290 I CB 0.608 37.976 38.000 -1.054 0.000 1.409 290 I HN 0.625 nan 8.210 nan 0.000 0.523 291 H N 6.827 125.808 119.070 -0.148 0.000 2.562 291 H HA 0.260 4.814 4.556 -0.002 0.000 0.314 291 H C -0.680 174.679 175.328 0.052 0.000 1.079 291 H CA -0.629 55.401 56.048 -0.030 0.000 1.349 291 H CB 1.170 30.908 29.762 -0.041 0.000 1.432 291 H HN 0.572 nan 8.280 nan 0.000 0.479 292 Q N 6.883 126.413 119.800 -0.450 0.000 2.278 292 Q HA 0.325 4.664 4.340 -0.002 0.000 0.257 292 Q C -2.622 172.981 176.000 -0.663 0.000 0.928 292 Q CA -2.079 53.582 55.803 -0.236 0.000 0.932 292 Q CB 1.398 30.164 28.738 0.046 0.000 1.221 292 Q HN 0.437 nan 8.270 nan 0.000 0.434 293 P HA 0.061 nan 4.420 nan 0.000 0.268 293 P C -0.833 176.440 177.300 -0.045 0.000 1.282 293 P CA 0.171 63.334 63.100 0.104 0.000 0.880 293 P CB 0.690 32.489 31.700 0.163 0.000 0.971 294 K N 1.618 121.956 120.400 -0.104 0.000 2.128 294 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 294 K C 0.979 177.528 176.600 -0.085 0.000 1.050 294 K CA 1.172 57.373 56.287 -0.144 0.000 0.966 294 K CB -0.140 32.221 32.500 -0.232 0.000 0.759 294 K HN 0.264 nan 8.250 nan 0.000 0.454 295 D N 0.265 120.643 120.400 -0.037 0.000 2.311 295 D HA -0.097 4.542 4.640 -0.002 0.000 0.212 295 D C 1.252 177.542 176.300 -0.016 0.000 0.972 295 D CA 1.030 55.014 54.000 -0.026 0.000 0.887 295 D CB 0.128 40.927 40.800 -0.003 0.000 0.915 295 D HN 0.033 nan 8.370 nan 0.000 0.497 296 S N -0.536 115.165 115.700 0.000 0.000 2.475 296 S HA 0.127 4.595 4.470 -0.002 0.000 0.224 296 S C 1.735 176.332 174.600 -0.004 0.000 1.042 296 S CA -0.364 57.841 58.200 0.008 0.000 0.935 296 S CB 0.108 63.327 63.200 0.031 0.000 0.801 296 S HN 0.186 nan 8.310 nan 0.000 0.509 297 L N 1.915 123.128 121.223 -0.017 0.000 2.187 297 L HA -0.094 4.245 4.340 -0.002 0.000 0.213 297 L C 2.176 179.023 176.870 -0.037 0.000 1.100 297 L CA 1.294 56.116 54.840 -0.031 0.000 0.765 297 L CB -0.663 41.365 42.059 -0.051 0.000 0.904 297 L HN 0.428 nan 8.230 nan 0.000 0.437 298 G N -0.965 107.809 108.800 -0.044 0.000 2.505 298 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.214 298 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.214 298 G C 1.325 176.220 174.900 -0.008 0.000 1.237 298 G CA 0.699 45.774 45.100 -0.042 0.000 0.802 298 G HN 0.474 nan 8.290 nan 0.000 0.549 299 E N -0.290 119.902 120.200 -0.013 0.000 2.070 299 E HA -0.166 4.183 4.350 -0.002 0.000 0.197 299 E C 2.515 179.145 176.600 0.050 0.000 1.004 299 E CA 1.706 58.113 56.400 0.010 0.000 0.805 299 E CB -0.287 29.410 29.700 -0.005 0.000 0.744 299 E HN 0.341 nan 8.360 nan 0.000 0.451 300 T N 0.296 114.864 114.554 0.023 0.000 2.833 300 T HA -0.112 4.237 4.350 -0.002 0.000 0.269 300 T C 1.674 176.379 174.700 0.009 0.000 1.054 300 T CA 1.098 63.208 62.100 0.017 0.000 1.135 300 T CB -0.204 68.666 68.868 0.004 0.000 0.869 300 T HN 0.364 nan 8.240 nan 0.000 0.466 301 A N 0.775 123.599 122.820 0.007 0.000 1.872 301 A HA 0.044 4.362 4.320 -0.002 0.000 0.214 301 A C 1.961 179.542 177.584 -0.005 0.000 1.187 301 A CA 1.024 53.047 52.037 -0.024 0.000 0.614 301 A CB -0.966 18.009 19.000 -0.043 0.000 0.826 301 A HN 0.467 nan 8.150 nan 0.000 0.442 302 F N 1.601 121.486 119.950 -0.109 0.000 2.120 302 F HA -0.244 4.282 4.527 -0.002 0.000 0.300 302 F C 2.099 177.819 175.800 -0.134 0.000 1.095 302 F CA 2.076 59.997 58.000 -0.132 0.000 1.249 302 F CB -0.181 38.750 39.000 -0.116 0.000 0.995 302 F HN 0.216 nan 8.300 nan 0.000 0.480 303 N N 0.183 118.948 118.700 0.109 0.000 2.084 303 N HA -0.192 4.547 4.740 -0.002 0.000 0.190 303 N C 2.029 177.482 175.510 -0.094 0.000 1.030 303 N CA 1.829 54.888 53.050 0.015 0.000 0.849 303 N CB -0.578 37.946 38.487 0.061 0.000 1.012 303 N HN 0.349 nan 8.380 nan 0.000 0.423 304 M N 0.110 119.659 119.600 -0.085 0.000 2.073 304 M HA -0.195 4.284 4.480 -0.002 0.000 0.258 304 M C 2.024 178.230 176.300 -0.157 0.000 1.070 304 M CA 1.272 56.512 55.300 -0.101 0.000 1.103 304 M CB -0.383 32.162 32.600 -0.091 0.000 1.321 304 M HN 0.090 nan 8.290 nan 0.000 0.405 305 L N 0.461 121.550 121.223 -0.223 0.000 1.971 305 L HA -0.243 4.096 4.340 -0.002 0.000 0.215 305 L C 2.240 178.913 176.870 -0.327 0.000 1.072 305 L CA 1.789 56.456 54.840 -0.289 0.000 0.758 305 L CB -0.940 40.885 42.059 -0.390 0.000 0.889 305 L HN 0.181 nan 8.230 nan 0.000 0.433 306 L N -0.248 120.696 121.223 -0.465 0.000 2.034 306 L HA -0.314 4.025 4.340 -0.002 0.000 0.217 306 L C 2.270 179.015 176.870 -0.207 0.000 1.077 306 L CA 2.202 56.797 54.840 -0.407 0.000 0.769 306 L CB -1.083 40.743 42.059 -0.387 0.000 0.890 306 L HN 0.517 nan 8.230 nan 0.000 0.435 307 D N -0.887 119.420 120.400 -0.156 0.000 2.137 307 D HA -0.261 4.378 4.640 -0.002 0.000 0.193 307 D C 2.396 178.645 176.300 -0.085 0.000 0.993 307 D CA 1.763 55.707 54.000 -0.092 0.000 0.846 307 D CB -0.142 40.613 40.800 -0.074 0.000 0.990 307 D HN 0.152 nan 8.370 nan 0.000 0.448 308 R N -0.566 119.878 120.500 -0.094 0.000 2.133 308 R HA -0.209 4.130 4.340 -0.002 0.000 0.245 308 R C 2.546 178.804 176.300 -0.070 0.000 1.137 308 R CA 1.814 57.870 56.100 -0.074 0.000 0.947 308 R CB -0.566 29.683 30.300 -0.086 0.000 0.865 308 R HN 0.298 nan 8.270 nan 0.000 0.437 309 I N -0.670 119.836 120.570 -0.107 0.000 2.032 309 I HA -0.339 3.830 4.170 -0.002 0.000 0.231 309 I C 2.439 178.523 176.117 -0.055 0.000 1.035 309 I CA 1.924 63.170 61.300 -0.090 0.000 1.312 309 I CB -0.563 37.349 38.000 -0.147 0.000 1.041 309 I HN 0.185 nan 8.210 nan 0.000 0.390 310 V N -0.084 119.793 119.914 -0.062 0.000 2.379 310 V HA -0.103 4.016 4.120 -0.002 0.000 0.245 310 V C 1.540 177.621 176.094 -0.022 0.000 1.044 310 V CA 1.834 64.115 62.300 -0.033 0.000 1.036 310 V CB -0.712 31.096 31.823 -0.024 0.000 0.664 310 V HN 0.433 nan 8.190 nan 0.000 0.453 311 N N 0.864 119.546 118.700 -0.029 0.000 2.413 311 N HA 0.124 4.862 4.740 -0.002 0.000 0.207 311 N C 0.503 176.006 175.510 -0.012 0.000 1.206 311 N CA 0.186 53.225 53.050 -0.017 0.000 0.832 311 N CB -0.693 37.783 38.487 -0.018 0.000 1.037 311 N HN 0.578 nan 8.380 nan 0.000 0.467 312 K N 0.316 120.709 120.400 -0.012 0.000 3.139 312 K HA -0.289 4.030 4.320 -0.002 0.000 0.261 312 K C 0.133 176.731 176.600 -0.002 0.000 0.895 312 K CA 0.373 56.659 56.287 -0.003 0.000 0.664 312 K CB -0.899 31.606 32.500 0.009 0.000 1.388 312 K HN 0.430 nan 8.250 nan 0.000 0.472 313 R N 0.871 121.364 120.500 -0.012 0.000 2.623 313 R HA -0.061 4.278 4.340 -0.002 0.000 0.271 313 R C 0.937 177.236 176.300 -0.002 0.000 1.043 313 R CA 0.293 56.387 56.100 -0.010 0.000 1.083 313 R CB 0.608 30.895 30.300 -0.021 0.000 0.974 313 R HN 0.080 nan 8.270 nan 0.000 0.436 314 E N 2.500 122.704 120.200 0.006 0.000 2.206 314 E HA 0.009 4.358 4.350 -0.002 0.000 0.195 314 E C -0.327 176.285 176.600 0.019 0.000 0.935 314 E CA 0.729 57.139 56.400 0.016 0.000 0.875 314 E CB 0.202 29.914 29.700 0.019 0.000 0.841 314 E HN 0.650 nan 8.360 nan 0.000 0.477 315 E N 3.003 123.211 120.200 0.012 0.000 2.313 315 E HA 0.156 4.505 4.350 -0.002 0.000 0.276 315 E C -2.314 174.288 176.600 0.003 0.000 1.031 315 E CA -1.941 54.467 56.400 0.014 0.000 0.857 315 E CB 0.398 30.105 29.700 0.011 0.000 1.040 315 E HN -0.015 nan 8.360 nan 0.000 0.408 316 P HA -0.045 nan 4.420 nan 0.000 0.271 316 P C -1.019 176.275 177.300 -0.010 0.000 1.216 316 P CA -0.087 63.009 63.100 -0.007 0.000 0.776 316 P CB 0.821 32.526 31.700 0.009 0.000 0.881 317 Q N 1.469 121.254 119.800 -0.026 0.000 2.484 317 Q HA 0.601 4.940 4.340 -0.002 0.000 0.285 317 Q C -1.361 174.623 176.000 -0.027 0.000 1.097 317 Q CA -0.685 55.105 55.803 -0.021 0.000 0.802 317 Q CB 1.930 30.651 28.738 -0.027 0.000 1.444 317 Q HN 0.532 nan 8.270 nan 0.000 0.429 318 S N 1.766 117.457 115.700 -0.016 0.000 2.541 318 S HA 0.711 5.180 4.470 -0.002 0.000 0.280 318 S C -0.782 173.811 174.600 -0.011 0.000 1.112 318 S CA -0.735 57.456 58.200 -0.015 0.000 0.925 318 S CB 1.126 64.328 63.200 0.003 0.000 1.067 318 S HN 0.578 nan 8.310 nan 0.000 0.479 319 I N 1.548 122.108 120.570 -0.017 0.000 2.533 319 I HA 0.375 4.543 4.170 -0.002 0.000 0.290 319 I C -0.099 176.011 176.117 -0.011 0.000 1.056 319 I CA -0.547 60.749 61.300 -0.007 0.000 1.057 319 I CB 2.140 40.135 38.000 -0.009 0.000 1.240 319 I HN 0.665 nan 8.210 nan 0.000 0.423 320 E N 3.743 123.942 120.200 -0.003 0.000 2.318 320 E HA 0.570 4.919 4.350 -0.002 0.000 0.265 320 E C -1.178 175.382 176.600 -0.067 0.000 1.069 320 E CA -0.488 55.882 56.400 -0.050 0.000 0.893 320 E CB 2.852 32.531 29.700 -0.036 0.000 1.076 320 E HN 0.250 nan 8.360 nan 0.000 0.414 321 V N 1.943 121.741 119.914 -0.193 0.000 3.114 321 V HA 0.320 4.439 4.120 -0.002 0.000 0.308 321 V C -1.614 174.264 176.094 -0.360 0.000 1.168 321 V CA -0.565 61.665 62.300 -0.117 0.000 1.015 321 V CB 2.196 34.002 31.823 -0.029 0.000 1.050 321 V HN 0.672 nan 8.190 nan 0.000 0.433 322 H N 4.437 123.557 119.070 0.083 0.000 2.589 322 H HA 0.490 5.044 4.556 -0.002 0.000 0.351 322 H C -2.620 172.780 175.328 0.121 0.000 1.074 322 H CA -1.423 54.683 56.048 0.097 0.000 1.203 322 H CB 2.361 32.167 29.762 0.073 0.000 1.558 322 H HN 0.542 nan 8.280 nan 0.000 0.522 323 P HA 0.252 nan 4.420 nan 0.000 0.276 323 P C -0.516 176.874 177.300 0.150 0.000 1.244 323 P CA -0.590 62.629 63.100 0.198 0.000 0.801 323 P CB 1.711 33.518 31.700 0.178 0.000 1.006 324 R N 1.386 121.950 120.500 0.106 0.000 2.566 324 R HA 0.384 4.723 4.340 -0.002 0.000 0.271 324 R C -0.828 175.446 176.300 -0.042 0.000 1.071 324 R CA -1.046 55.069 56.100 0.026 0.000 0.915 324 R CB 0.841 31.152 30.300 0.018 0.000 1.228 324 R HN 0.307 nan 8.270 nan 0.000 0.449 325 L N 4.450 125.616 121.223 -0.095 0.000 2.540 325 L HA 0.189 4.528 4.340 -0.002 0.000 0.276 325 L C -0.703 176.069 176.870 -0.163 0.000 1.212 325 L CA 0.700 55.435 54.840 -0.174 0.000 0.893 325 L CB 0.178 42.109 42.059 -0.213 0.000 1.138 325 L HN 0.708 nan 8.230 nan 0.000 0.491 326 I N 5.602 126.058 120.570 -0.190 0.000 2.411 326 I HA 0.259 4.428 4.170 -0.002 0.000 0.284 326 I C 0.134 176.131 176.117 -0.201 0.000 1.012 326 I CA -0.484 60.722 61.300 -0.157 0.000 1.119 326 I CB 1.601 39.535 38.000 -0.110 0.000 1.261 326 I HN 0.612 nan 8.210 nan 0.000 0.448 327 E N 6.656 126.752 120.200 -0.173 0.000 2.180 327 E HA 0.253 4.602 4.350 -0.002 0.000 0.283 327 E C 0.051 176.605 176.600 -0.076 0.000 1.061 327 E CA -0.130 56.181 56.400 -0.149 0.000 0.861 327 E CB 1.207 30.878 29.700 -0.048 0.000 1.056 327 E HN 0.566 nan 8.360 nan 0.000 0.407 328 R N 2.882 123.344 120.500 -0.062 0.000 2.769 328 R HA 0.468 4.807 4.340 -0.002 0.000 0.117 328 R C 0.901 177.209 176.300 0.014 0.000 1.152 328 R CA -0.782 55.299 56.100 -0.031 0.000 0.887 328 R CB 0.376 30.640 30.300 -0.060 0.000 1.099 328 R HN 0.210 nan 8.270 nan 0.000 0.398 329 R N 0.755 121.266 120.500 0.019 0.000 2.476 329 R HA 0.152 4.491 4.340 -0.002 0.000 0.276 329 R C 1.168 177.501 176.300 0.055 0.000 0.941 329 R CA 0.492 56.617 56.100 0.041 0.000 1.088 329 R CB 1.030 31.351 30.300 0.034 0.000 1.216 329 R HN 0.576 nan 8.270 nan 0.000 0.533 330 S N -0.405 115.329 115.700 0.056 0.000 2.593 330 S HA 0.125 4.594 4.470 -0.002 0.000 0.217 330 S C 0.727 175.374 174.600 0.079 0.000 0.966 330 S CA -0.227 58.011 58.200 0.063 0.000 0.914 330 S CB 0.238 63.472 63.200 0.056 0.000 0.776 330 S HN -0.067 nan 8.310 nan 0.000 0.523 331 V N 1.101 121.085 119.914 0.117 0.000 2.769 331 V HA 0.876 4.995 4.120 -0.002 0.000 0.312 331 V C -0.073 176.113 176.094 0.154 0.000 1.061 331 V CA -0.363 62.033 62.300 0.161 0.000 0.931 331 V CB 1.567 33.562 31.823 0.286 0.000 1.010 331 V HN 0.544 nan 8.190 nan 0.000 0.433 332 A N 2.042 124.966 122.820 0.172 0.000 2.515 332 A HA 0.720 5.038 4.320 -0.002 0.000 0.296 332 A C -1.067 176.601 177.584 0.140 0.000 1.094 332 A CA -0.721 51.392 52.037 0.127 0.000 0.718 332 A CB 1.206 20.264 19.000 0.097 0.000 1.307 332 A HN 0.717 nan 8.150 nan 0.000 0.408 333 D N 0.983 121.397 120.400 0.023 0.000 2.533 333 D HA 0.351 4.990 4.640 -0.002 0.000 0.236 333 D C 0.776 176.949 176.300 -0.213 0.000 1.137 333 D CA 1.482 55.438 54.000 -0.075 0.000 0.867 333 D CB 0.878 41.644 40.800 -0.057 0.000 1.170 333 D HN 0.742 nan 8.370 nan 0.000 0.474 334 G N 1.934 110.431 108.800 -0.505 0.000 2.522 334 G HA2 0.347 4.305 3.960 -0.002 0.000 0.304 334 G HA3 0.347 4.305 3.960 -0.002 0.000 0.304 334 G C -1.641 173.118 174.900 -0.235 0.000 1.210 334 G CA -1.087 43.590 45.100 -0.706 0.000 0.960 334 G HN 0.226 nan 8.290 nan 0.000 0.497 335 P HA -0.088 nan 4.420 nan 0.000 0.220 335 P C 0.653 177.712 177.300 -0.403 0.000 1.144 335 P CA 1.120 64.044 63.100 -0.293 0.000 0.800 335 P CB 0.035 31.488 31.700 -0.412 0.000 0.772 336 F N -1.805 118.080 119.950 -0.108 0.000 2.641 336 F HA 0.311 4.837 4.527 -0.002 0.000 0.302 336 F C 2.216 178.057 175.800 0.069 0.000 1.098 336 F CA -0.526 57.450 58.000 -0.041 0.000 1.318 336 F CB -0.513 38.437 39.000 -0.084 0.000 1.035 336 F HN -0.231 nan 8.300 nan 0.000 0.551 337 R N 1.239 121.831 120.500 0.154 0.000 2.103 337 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 337 R C 1.398 177.763 176.300 0.108 0.000 1.132 337 R CA 2.396 58.544 56.100 0.079 0.000 0.925 337 R CB -0.526 29.770 30.300 -0.007 0.000 0.842 337 R HN 0.169 nan 8.270 nan 0.000 0.430 338 D N -0.267 120.196 120.400 0.106 0.000 2.228 338 D HA -0.198 4.441 4.640 -0.002 0.000 0.203 338 D C 1.282 177.533 176.300 -0.083 0.000 0.988 338 D CA 1.273 55.263 54.000 -0.016 0.000 0.864 338 D CB -0.274 40.454 40.800 -0.120 0.000 0.928 338 D HN 0.392 nan 8.370 nan 0.000 0.469 339 Y N 0.420 120.733 120.300 0.022 0.000 2.470 339 Y HA 0.185 4.733 4.550 -0.002 0.000 0.302 339 Y C 1.271 177.200 175.900 0.047 0.000 1.194 339 Y CA 0.023 58.151 58.100 0.046 0.000 1.271 339 Y CB -0.147 38.369 38.460 0.094 0.000 1.092 339 Y HN -0.240 nan 8.280 nan 0.000 0.513 340 R N 0.000 120.581 120.500 0.135 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.145 56.100 0.076 0.000 0.921 340 R CB 0.000 30.332 30.300 0.053 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535