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 1q5r_1_L DATA FIRST_RESID -49 DATA SEQUENCE LSFGSNLSSF TDYLRGHAPE LLPENRXXXX XXXXXXXXXX XXXDLAPHGX DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEAVYVTDEY SAAGIAGTAG DATA SEQUENCE IAIELVRLFA VELEHYEKIE GVPLTFDGKA NRLASMVRGN LGAAMQGLAV DATA SEQUENCE VPLLVGYDLD ADDESRAGRI VSYDVVGGRY EERAGYHAVG SGSLFAKSAL DATA SEQUENCE KKIYSPDSDE ETALRAAIES LYDAADDDSA TGGPDLTRGI YPTAVTITQA DATA SEQUENCE GAVHVSEETT SELARRIVA 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 -49 L HA 0.000 nan 4.340 nan 0.000 0.249 -49 L C 0.000 176.650 176.870 -0.367 0.000 1.165 -49 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 -49 L CB 0.000 41.919 42.059 -0.233 0.000 0.961 -48 S N 2.802 118.354 115.700 -0.246 0.000 2.572 -48 S HA 0.375 4.845 4.470 0.000 0.000 0.279 -48 S C 0.762 175.150 174.600 -0.353 0.000 1.341 -48 S CA 0.054 58.113 58.200 -0.235 0.000 1.043 -48 S CB 0.306 63.400 63.200 -0.176 0.000 0.887 -48 S HN 0.420 nan 8.310 nan 0.000 0.516 -47 F N 3.237 123.185 119.950 -0.003 0.000 2.773 -47 F HA 0.334 4.861 4.527 0.000 0.000 0.304 -47 F C 1.661 177.452 175.800 -0.016 0.000 1.129 -47 F CA 0.714 58.709 58.000 -0.008 0.000 1.378 -47 F CB -0.591 38.420 39.000 0.019 0.000 1.095 -47 F HN 0.948 nan 8.300 nan 0.000 0.565 -46 G N 0.060 108.895 108.800 0.058 0.000 2.760 -46 G HA2 -0.182 3.778 3.960 0.000 0.000 0.246 -46 G HA3 -0.182 3.778 3.960 0.000 0.000 0.246 -46 G C -0.285 174.723 174.900 0.180 0.000 1.359 -46 G CA -0.516 44.605 45.100 0.035 0.000 0.861 -46 G HN 0.322 nan 8.290 nan 0.000 0.541 -45 S N -0.931 114.886 115.700 0.196 0.000 2.565 -45 S HA 0.247 4.717 4.470 0.000 0.000 0.276 -45 S C 1.639 176.337 174.600 0.164 0.000 1.326 -45 S CA 0.698 59.021 58.200 0.204 0.000 1.045 -45 S CB 0.797 64.118 63.200 0.202 0.000 0.918 -45 S HN 0.851 nan 8.310 nan 0.000 0.505 -44 N N 2.350 121.134 118.700 0.141 0.000 2.309 -44 N HA -0.070 4.670 4.740 0.000 0.000 0.182 -44 N C 0.736 176.310 175.510 0.107 0.000 1.018 -44 N CA 0.843 53.957 53.050 0.107 0.000 0.876 -44 N CB -0.088 38.452 38.487 0.087 0.000 0.972 -44 N HN 0.529 nan 8.380 nan 0.000 0.434 -43 L N 0.461 121.763 121.223 0.132 0.000 2.667 -43 L HA 0.253 4.593 4.340 0.000 0.000 0.232 -43 L C 0.598 177.606 176.870 0.230 0.000 1.138 -43 L CA 0.292 55.227 54.840 0.157 0.000 0.921 -43 L CB 0.350 42.493 42.059 0.141 0.000 1.180 -43 L HN -0.083 nan 8.230 nan 0.000 0.487 -42 S N -0.956 114.872 115.700 0.213 0.000 3.672 -42 S HA -0.190 4.280 4.470 0.000 0.000 0.319 -42 S C 0.572 175.423 174.600 0.418 0.000 1.151 -42 S CA 0.921 59.278 58.200 0.261 0.000 0.911 -42 S CB -1.552 61.705 63.200 0.094 0.000 0.939 -42 S HN 0.487 nan 8.310 nan 0.000 0.524 -41 S N -0.072 115.816 115.700 0.313 0.000 2.438 -41 S HA 0.609 5.079 4.470 0.000 0.000 0.316 -41 S C 0.639 175.346 174.600 0.179 0.000 1.084 -41 S CA -0.724 57.635 58.200 0.265 0.000 1.107 -41 S CB 0.383 63.688 63.200 0.175 0.000 0.981 -41 S HN 0.328 nan 8.310 nan 0.000 0.466 -40 F N 4.750 124.672 119.950 -0.047 0.000 2.126 -40 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 -40 F C 2.233 178.043 175.800 0.017 0.000 1.096 -40 F CA 2.242 60.104 58.000 -0.229 0.000 1.255 -40 F CB -0.790 38.025 39.000 -0.308 0.000 0.997 -40 F HN 0.622 nan 8.300 nan 0.000 0.479 -39 T N -0.321 114.251 114.554 0.029 0.000 2.622 -39 T HA -0.282 4.068 4.350 0.000 0.000 0.266 -39 T C 1.545 176.199 174.700 -0.076 0.000 1.047 -39 T CA 1.958 64.037 62.100 -0.036 0.000 1.159 -39 T CB -0.620 68.282 68.868 0.057 0.000 0.863 -39 T HN 0.352 nan 8.240 nan 0.000 0.422 -38 D N -0.472 119.930 120.400 0.003 0.000 2.228 -38 D HA -0.140 4.500 4.640 0.000 0.000 0.203 -38 D C 1.700 178.015 176.300 0.024 0.000 0.988 -38 D CA 0.828 54.841 54.000 0.021 0.000 0.864 -38 D CB -0.173 40.671 40.800 0.073 0.000 0.928 -38 D HN 0.514 nan 8.370 nan 0.000 0.469 -37 Y N 0.706 120.925 120.300 -0.135 0.000 2.133 -37 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 -37 Y C 1.899 177.731 175.900 -0.115 0.000 1.134 -37 Y CA 1.427 59.451 58.100 -0.126 0.000 1.133 -37 Y CB -0.534 37.737 38.460 -0.314 0.000 0.987 -37 Y HN -0.013 nan 8.280 nan 0.000 0.502 -36 L N 0.102 121.048 121.223 -0.462 0.000 2.042 -36 L HA -0.248 4.092 4.340 0.000 0.000 0.210 -36 L C 2.591 179.290 176.870 -0.285 0.000 1.076 -36 L CA 1.764 56.333 54.840 -0.452 0.000 0.749 -36 L CB -0.662 41.189 42.059 -0.346 0.000 0.893 -36 L HN 0.119 nan 8.230 nan 0.000 0.432 -35 R N 0.854 121.240 120.500 -0.190 0.000 2.170 -35 R HA -0.145 4.195 4.340 0.000 0.000 0.242 -35 R C 1.555 177.763 176.300 -0.154 0.000 1.145 -35 R CA 1.553 57.574 56.100 -0.130 0.000 0.984 -35 R CB -0.471 29.783 30.300 -0.076 0.000 0.869 -35 R HN 0.357 nan 8.270 nan 0.000 0.455 -34 G N -2.902 105.780 108.800 -0.197 0.000 3.596 -34 G HA2 0.093 4.053 3.960 0.000 0.000 0.274 -34 G HA3 0.093 4.053 3.960 0.000 0.000 0.274 -34 G C 0.248 174.774 174.900 -0.624 0.000 1.007 -34 G CA -0.243 44.678 45.100 -0.299 0.000 0.825 -34 G HN 0.389 nan 8.290 nan 0.000 0.508 -33 H N -0.971 117.865 119.070 -0.390 0.000 3.950 -33 H HA 0.330 4.886 4.556 0.000 0.000 0.262 -33 H C 0.687 175.814 175.328 -0.334 0.000 1.115 -33 H CA 0.605 56.406 56.048 -0.412 0.000 1.171 -33 H CB 1.663 30.968 29.762 -0.762 0.000 1.477 -33 H HN 0.297 nan 8.280 nan 0.000 0.729 -32 A N 1.380 124.057 122.820 -0.238 0.000 3.455 -32 A HA 0.346 4.666 4.320 0.000 0.000 0.225 -32 A C -2.323 175.178 177.584 -0.139 0.000 1.052 -32 A CA -0.701 51.241 52.037 -0.158 0.000 1.005 -32 A CB 0.262 19.176 19.000 -0.143 0.000 1.318 -32 A HN -0.102 nan 8.150 nan 0.000 0.639 -31 P HA -0.259 nan 4.420 nan 0.000 0.217 -31 P C 1.617 178.875 177.300 -0.069 0.000 1.148 -31 P CA 1.859 64.900 63.100 -0.099 0.000 0.834 -31 P CB 0.238 31.885 31.700 -0.089 0.000 0.783 -30 E N 0.263 120.428 120.200 -0.058 0.000 2.171 -30 E HA -0.186 4.164 4.350 0.000 0.000 0.197 -30 E C 1.792 178.376 176.600 -0.027 0.000 0.997 -30 E CA 1.253 57.631 56.400 -0.036 0.000 0.810 -30 E CB -1.415 28.268 29.700 -0.028 0.000 0.738 -30 E HN 0.331 nan 8.360 nan 0.000 0.467 -29 L N 0.565 121.769 121.223 -0.032 0.000 2.478 -29 L HA 0.104 4.444 4.340 0.000 0.000 0.223 -29 L C 1.379 178.242 176.870 -0.011 0.000 1.140 -29 L CA 0.059 54.892 54.840 -0.012 0.000 0.842 -29 L CB -0.252 41.805 42.059 -0.004 0.000 0.953 -29 L HN 0.012 nan 8.230 nan 0.000 0.452 -28 L N 0.032 121.237 121.223 -0.030 0.000 2.418 -28 L HA 0.117 4.457 4.340 0.000 0.000 0.265 -28 L C -1.172 175.688 176.870 -0.017 0.000 1.143 -28 L CA -1.536 53.289 54.840 -0.025 0.000 0.809 -28 L CB 0.367 42.401 42.059 -0.040 0.000 1.124 -28 L HN -0.200 nan 8.230 nan 0.000 0.456 -27 P HA -0.130 nan 4.420 nan 0.000 0.216 -27 P C 0.956 178.246 177.300 -0.016 0.000 1.153 -27 P CA 1.034 64.126 63.100 -0.013 0.000 0.848 -27 P CB 0.186 31.876 31.700 -0.017 0.000 0.787 -26 E N -0.278 119.910 120.200 -0.020 0.000 2.169 -26 E HA -0.202 4.148 4.350 0.000 0.000 0.202 -26 E C 0.028 176.616 176.600 -0.020 0.000 1.016 -26 E CA 1.118 57.506 56.400 -0.020 0.000 0.817 -26 E CB -0.910 28.775 29.700 -0.024 0.000 0.736 -26 E HN 0.433 nan 8.360 nan 0.000 0.462 -25 N N 0.807 119.493 118.700 -0.022 0.000 2.485 -25 N HA 0.331 5.071 4.740 0.000 0.000 0.243 -25 N C -0.489 175.011 175.510 -0.016 0.000 0.987 -25 N CA -0.216 52.822 53.050 -0.021 0.000 0.940 -25 N CB 1.249 39.720 38.487 -0.028 0.000 1.122 -25 N HN 0.052 nan 8.380 nan 0.000 0.509 -5 L N -1.198 120.067 121.223 0.071 0.000 2.693 -5 L HA 0.789 5.129 4.340 0.000 0.000 0.235 -5 L C 0.660 177.552 176.870 0.036 0.000 1.127 -5 L CA 0.489 55.354 54.840 0.042 0.000 0.914 -5 L CB 0.419 42.497 42.059 0.031 0.000 1.193 -5 L HN 1.043 nan 8.230 nan 0.000 0.502 -4 A N -0.071 122.780 122.820 0.052 0.000 2.589 -4 A HA 0.769 5.089 4.320 0.000 0.000 0.296 -4 A C -2.917 174.671 177.584 0.007 0.000 1.062 -4 A CA -1.215 50.839 52.037 0.028 0.000 0.686 -4 A CB 0.782 19.803 19.000 0.036 0.000 1.282 -4 A HN -0.056 nan 8.150 nan 0.000 0.404 -3 P HA 0.304 nan 4.420 nan 0.000 0.265 -3 P C -0.984 176.234 177.300 -0.137 0.000 1.187 -3 P CA 0.826 63.819 63.100 -0.178 0.000 0.766 -3 P CB 0.130 31.771 31.700 -0.099 0.000 0.820 -2 H N -0.452 118.629 119.070 0.019 0.000 2.690 -2 H HA 0.658 5.214 4.556 0.000 0.000 0.368 -2 H C 0.817 176.162 175.328 0.028 0.000 1.150 -2 H CA -1.247 54.815 56.048 0.023 0.000 1.174 -2 H CB 0.073 29.847 29.762 0.019 0.000 1.684 -2 H HN 0.500 nan 8.280 nan 0.000 0.538 2 T N 1.541 116.131 114.554 0.061 0.000 2.884 2 T HA 0.620 4.970 4.350 0.000 0.000 0.298 2 T C -0.147 174.589 174.700 0.059 0.000 0.998 2 T CA -0.215 61.920 62.100 0.058 0.000 1.124 2 T CB -0.242 68.661 68.868 0.059 0.000 0.931 2 T HN 0.541 nan 8.240 nan 0.000 0.531 3 I N 2.612 123.219 120.570 0.063 0.000 2.569 3 I HA 0.444 4.614 4.170 0.000 0.000 0.290 3 I C -0.725 175.437 176.117 0.076 0.000 1.088 3 I CA -1.094 60.251 61.300 0.076 0.000 1.047 3 I CB 2.231 40.288 38.000 0.095 0.000 1.237 3 I HN 0.281 nan 8.210 nan 0.000 0.421 4 V N 4.177 124.143 119.914 0.087 0.000 2.628 4 V HA 0.842 4.962 4.120 0.000 0.000 0.306 4 V C -0.070 176.101 176.094 0.127 0.000 1.045 4 V CA -0.594 61.765 62.300 0.099 0.000 0.905 4 V CB 1.745 33.624 31.823 0.093 0.000 0.997 4 V HN 0.822 nan 8.190 nan 0.000 0.436 5 A N 4.761 127.671 122.820 0.149 0.000 2.359 5 A HA 0.924 5.244 4.320 0.000 0.000 0.303 5 A C -1.370 176.315 177.584 0.169 0.000 1.066 5 A CA -0.384 51.751 52.037 0.164 0.000 0.730 5 A CB 1.056 20.157 19.000 0.169 0.000 1.211 5 A HN 0.656 nan 8.150 nan 0.000 0.439 6 L N 0.869 122.213 121.223 0.202 0.000 2.354 6 L HA 0.688 5.028 4.340 0.000 0.000 0.269 6 L C 0.473 177.537 176.870 0.323 0.000 1.005 6 L CA -0.128 54.861 54.840 0.249 0.000 0.819 6 L CB 2.377 44.640 42.059 0.341 0.000 1.311 6 L HN 0.647 nan 8.230 nan 0.000 0.423 7 T N 1.519 116.267 114.554 0.325 0.000 2.867 7 T HA 0.734 5.084 4.350 0.000 0.000 0.282 7 T C -1.262 173.686 174.700 0.413 0.000 1.000 7 T CA -0.122 62.123 62.100 0.242 0.000 1.042 7 T CB 0.579 69.529 68.868 0.137 0.000 0.973 7 T HN 0.498 nan 8.240 nan 0.000 0.465 8 Y N 1.059 121.453 120.300 0.156 0.000 2.725 8 Y HA 0.597 5.147 4.550 0.000 0.000 0.333 8 Y C 0.891 176.836 175.900 0.077 0.000 1.242 8 Y CA -1.398 56.773 58.100 0.118 0.000 1.059 8 Y CB 0.374 38.901 38.460 0.111 0.000 1.306 8 Y HN 0.409 nan 8.280 nan 0.000 0.454 9 K N 0.989 121.537 120.400 0.247 0.000 2.005 9 K HA -0.179 4.141 4.320 0.000 0.000 0.229 9 K C 1.835 178.456 176.600 0.034 0.000 1.050 9 K CA 3.003 59.370 56.287 0.133 0.000 0.994 9 K CB -1.192 31.417 32.500 0.182 0.000 0.736 9 K HN 1.050 nan 8.250 nan 0.000 0.448 10 G N -1.563 107.313 108.800 0.127 0.000 2.771 10 G HA2 0.009 3.969 3.960 0.000 0.000 0.214 10 G HA3 0.009 3.969 3.960 0.000 0.000 0.214 10 G C 1.021 175.876 174.900 -0.075 0.000 1.331 10 G CA 1.275 46.426 45.100 0.086 0.000 0.812 10 G HN 0.675 nan 8.290 nan 0.000 0.628 11 G N -1.635 106.869 108.800 -0.492 0.000 3.377 11 G HA2 0.571 4.531 3.960 0.000 0.000 0.182 11 G HA3 0.571 4.531 3.960 0.000 0.000 0.182 11 G C -0.822 173.621 174.900 -0.761 0.000 1.166 11 G CA 0.579 45.469 45.100 -0.349 0.000 0.771 11 G HN 1.188 nan 8.290 nan 0.000 0.701 12 V N -1.397 118.344 119.914 -0.288 0.000 3.160 12 V HA 0.909 5.029 4.120 0.000 0.000 0.310 12 V C -0.820 175.437 176.094 0.272 0.000 1.181 12 V CA -0.917 61.370 62.300 -0.023 0.000 1.047 12 V CB 1.280 33.116 31.823 0.020 0.000 1.068 12 V HN 1.351 nan 8.190 nan 0.000 0.441 13 L N -0.263 121.155 121.223 0.325 0.000 2.469 13 L HA 0.885 5.225 4.340 0.000 0.000 0.256 13 L C -1.386 175.602 176.870 0.197 0.000 1.006 13 L CA -0.736 54.267 54.840 0.272 0.000 0.832 13 L CB 2.062 44.298 42.059 0.295 0.000 1.421 13 L HN 0.709 nan 8.230 nan 0.000 0.410 14 L N 1.468 122.784 121.223 0.156 0.000 2.408 14 L HA 0.968 5.308 4.340 0.000 0.000 0.268 14 L C -0.695 176.244 176.870 0.114 0.000 0.986 14 L CA -0.774 54.149 54.840 0.139 0.000 0.820 14 L CB 2.089 44.231 42.059 0.138 0.000 1.303 14 L HN 1.048 nan 8.230 nan 0.000 0.411 15 A N 2.103 124.988 122.820 0.107 0.000 2.374 15 A HA 0.884 5.205 4.320 0.000 0.000 0.305 15 A C -0.524 177.108 177.584 0.080 0.000 1.053 15 A CA -0.330 51.760 52.037 0.088 0.000 0.726 15 A CB 1.826 20.878 19.000 0.086 0.000 1.229 15 A HN 0.734 nan 8.150 nan 0.000 0.431 16 G N 0.668 109.508 108.800 0.066 0.000 2.519 16 G HA2 0.531 4.491 3.960 0.000 0.000 0.307 16 G HA3 0.531 4.491 3.960 0.000 0.000 0.307 16 G C -0.970 173.952 174.900 0.037 0.000 1.266 16 G CA -0.390 44.745 45.100 0.057 0.000 0.970 16 G HN 0.657 nan 8.290 nan 0.000 0.481 17 D N -0.849 119.569 120.400 0.030 0.000 2.380 17 D HA 0.275 4.915 4.640 0.000 0.000 0.254 17 D C 1.081 177.384 176.300 0.004 0.000 1.288 17 D CA -0.351 53.653 54.000 0.006 0.000 1.008 17 D CB 0.771 41.573 40.800 0.002 0.000 1.099 17 D HN 0.245 nan 8.370 nan 0.000 0.537 18 R N -0.023 120.469 120.500 -0.014 0.000 2.531 18 R HA 0.134 4.474 4.340 0.000 0.000 0.316 18 R C 0.105 176.395 176.300 -0.017 0.000 0.955 18 R CA -0.421 55.670 56.100 -0.014 0.000 1.120 18 R CB 0.127 30.413 30.300 -0.024 0.000 1.361 18 R HN 0.138 nan 8.270 nan 0.000 0.534 19 R N 2.097 122.586 120.500 -0.018 0.000 2.248 19 R HA 0.386 4.726 4.340 0.000 0.000 0.328 19 R C -1.000 175.293 176.300 -0.011 0.000 1.067 19 R CA 0.119 56.207 56.100 -0.020 0.000 0.924 19 R CB 0.657 30.944 30.300 -0.023 0.000 1.013 19 R HN 0.107 nan 8.270 nan 0.000 0.454 20 A N 3.720 126.523 122.820 -0.028 0.000 2.287 20 A HA 0.499 4.819 4.320 0.000 0.000 0.317 20 A C -0.503 177.020 177.584 -0.101 0.000 1.220 20 A CA -0.493 51.513 52.037 -0.051 0.000 0.835 20 A CB 1.241 20.217 19.000 -0.041 0.000 1.180 20 A HN 0.766 nan 8.150 nan 0.000 0.500 21 T N 0.921 115.365 114.554 -0.183 0.000 2.885 21 T HA 0.617 4.967 4.350 0.000 0.000 0.285 21 T C -0.728 173.659 174.700 -0.522 0.000 1.019 21 T CA -0.436 61.525 62.100 -0.232 0.000 1.010 21 T CB 1.412 70.230 68.868 -0.082 0.000 1.022 21 T HN 0.690 nan 8.240 nan 0.000 0.466 22 Q N 2.526 122.160 119.800 -0.277 0.000 2.533 22 Q HA 0.500 4.840 4.340 0.000 0.000 0.251 22 Q C 0.332 176.311 176.000 -0.035 0.000 0.966 22 Q CA 0.126 55.801 55.803 -0.213 0.000 0.714 22 Q CB 0.449 29.110 28.738 -0.128 0.000 1.284 22 Q HN 1.369 nan 8.270 nan 0.000 0.478 23 G N 3.436 112.283 108.800 0.078 0.000 2.520 23 G HA2 -0.319 3.641 3.960 0.000 0.000 0.248 23 G HA3 -0.319 3.641 3.960 0.000 0.000 0.248 23 G C 0.200 175.139 174.900 0.065 0.000 1.161 23 G CA 0.193 45.342 45.100 0.081 0.000 0.946 23 G HN 0.731 nan 8.290 nan 0.000 0.565 24 N N 0.913 119.634 118.700 0.035 0.000 2.236 24 N HA 0.157 4.897 4.740 0.000 0.000 0.196 24 N C 0.908 176.422 175.510 0.008 0.000 1.114 24 N CA 0.142 53.208 53.050 0.027 0.000 0.859 24 N CB 0.231 38.731 38.487 0.021 0.000 0.982 24 N HN 0.637 nan 8.380 nan 0.000 0.493 25 L N 1.302 122.523 121.223 -0.004 0.000 2.375 25 L HA 0.415 4.755 4.340 0.000 0.000 0.271 25 L C 0.426 177.275 176.870 -0.035 0.000 1.107 25 L CA -0.702 54.127 54.840 -0.018 0.000 0.806 25 L CB 1.355 43.402 42.059 -0.019 0.000 1.146 25 L HN -0.096 nan 8.230 nan 0.000 0.447 26 I N 1.763 122.314 120.570 -0.032 0.000 2.325 26 I HA 0.139 4.309 4.170 0.000 0.000 0.291 26 I C 0.900 176.991 176.117 -0.044 0.000 1.019 26 I CA 0.065 61.341 61.300 -0.040 0.000 1.302 26 I CB 1.707 39.687 38.000 -0.033 0.000 1.401 26 I HN 0.791 nan 8.210 nan 0.000 0.485 27 A N 4.329 127.114 122.820 -0.058 0.000 1.997 27 A HA 0.186 4.506 4.320 0.000 0.000 0.212 27 A C 0.929 178.490 177.584 -0.038 0.000 1.178 27 A CA 0.441 52.446 52.037 -0.052 0.000 0.698 27 A CB 0.320 19.276 19.000 -0.074 0.000 0.842 27 A HN 0.594 nan 8.150 nan 0.000 0.458 28 S N -2.117 113.561 115.700 -0.038 0.000 2.537 28 S HA 0.621 5.091 4.470 0.000 0.000 0.270 28 S C -0.445 174.138 174.600 -0.028 0.000 1.142 28 S CA -0.628 57.556 58.200 -0.026 0.000 0.870 28 S CB 1.474 64.663 63.200 -0.018 0.000 1.112 28 S HN 0.289 nan 8.310 nan 0.000 0.466 29 R N 0.919 121.404 120.500 -0.026 0.000 2.572 29 R HA 0.262 4.602 4.340 0.000 0.000 0.370 29 R C -0.764 175.519 176.300 -0.029 0.000 1.005 29 R CA 0.247 56.327 56.100 -0.033 0.000 1.146 29 R CB 0.338 30.613 30.300 -0.040 0.000 1.390 29 R HN 0.675 nan 8.270 nan 0.000 0.553 30 D N -1.033 119.356 120.400 -0.019 0.000 2.837 30 D HA 0.046 4.686 4.640 0.000 0.000 0.340 30 D C -0.480 175.813 176.300 -0.012 0.000 1.451 30 D CA -0.308 53.684 54.000 -0.014 0.000 0.798 30 D CB 0.016 40.810 40.800 -0.010 0.000 1.169 30 D HN -0.215 nan 8.370 nan 0.000 0.449 31 V N 0.755 120.664 119.914 -0.008 0.000 2.508 31 V HA 0.117 4.237 4.120 0.000 0.000 0.281 31 V C 0.547 176.634 176.094 -0.012 0.000 1.041 31 V CA -0.137 62.165 62.300 0.002 0.000 1.016 31 V CB 1.069 32.902 31.823 0.016 0.000 0.984 31 V HN 0.206 nan 8.190 nan 0.000 0.478 32 E N 3.560 123.736 120.200 -0.040 0.000 2.044 32 E HA 0.492 4.842 4.350 0.000 0.000 0.282 32 E C 0.627 177.139 176.600 -0.147 0.000 1.031 32 E CA 0.031 56.354 56.400 -0.129 0.000 0.824 32 E CB 1.068 30.629 29.700 -0.231 0.000 1.076 32 E HN 0.813 nan 8.360 nan 0.000 0.395 33 A N 3.973 126.761 122.820 -0.052 0.000 2.220 33 A HA 0.124 4.444 4.320 0.000 0.000 0.211 33 A C 0.322 177.968 177.584 0.105 0.000 1.176 33 A CA 0.013 52.095 52.037 0.075 0.000 0.834 33 A CB 0.288 19.345 19.000 0.096 0.000 0.868 33 A HN 0.377 nan 8.150 nan 0.000 0.488 34 V N -2.324 117.561 119.914 -0.048 0.000 2.435 34 V HA 0.725 4.845 4.120 0.000 0.000 0.290 34 V C -0.977 175.073 176.094 -0.073 0.000 1.030 34 V CA -1.014 61.319 62.300 0.056 0.000 0.881 34 V CB 0.242 32.107 31.823 0.069 0.000 0.983 34 V HN 0.242 nan 8.190 nan 0.000 0.445 35 Y N 1.727 122.108 120.300 0.135 0.000 2.499 35 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 35 Y C 0.031 175.990 175.900 0.098 0.000 0.987 35 Y CA -1.215 56.972 58.100 0.145 0.000 1.044 35 Y CB 2.350 40.892 38.460 0.136 0.000 1.245 35 Y HN 0.496 nan 8.280 nan 0.000 0.461 36 V N 2.254 122.299 119.914 0.218 0.000 2.372 36 V HA 0.072 4.192 4.120 0.000 0.000 0.261 36 V C 0.838 177.013 176.094 0.134 0.000 1.055 36 V CA 0.187 62.544 62.300 0.095 0.000 0.930 36 V CB 0.353 32.167 31.823 -0.015 0.000 1.031 36 V HN 1.085 nan 8.190 nan 0.000 0.479 37 T N 0.738 115.373 114.554 0.135 0.000 2.985 37 T HA 0.039 4.389 4.350 0.000 0.000 0.266 37 T C 0.402 175.073 174.700 -0.049 0.000 1.076 37 T CA 0.930 63.062 62.100 0.053 0.000 1.135 37 T CB -0.003 68.928 68.868 0.106 0.000 0.890 37 T HN 0.766 nan 8.240 nan 0.000 0.480 38 D N -1.125 119.273 120.400 -0.004 0.000 2.720 38 D HA 0.187 4.827 4.640 0.000 0.000 0.239 38 D C 0.511 176.793 176.300 -0.030 0.000 1.218 38 D CA -0.425 53.560 54.000 -0.025 0.000 0.748 38 D CB 0.669 41.447 40.800 -0.037 0.000 1.387 38 D HN -0.126 nan 8.370 nan 0.000 0.438 39 E N 0.878 121.021 120.200 -0.095 0.000 2.276 39 E HA -0.291 4.059 4.350 0.000 0.000 0.226 39 E C -0.075 176.238 176.600 -0.477 0.000 1.090 39 E CA 2.109 58.328 56.400 -0.301 0.000 0.930 39 E CB -0.228 29.277 29.700 -0.324 0.000 0.791 39 E HN 0.578 nan 8.360 nan 0.000 0.467 40 Y N -0.424 119.913 120.300 0.062 0.000 2.669 40 Y HA 0.381 4.931 4.550 0.000 0.000 0.302 40 Y C -0.618 175.375 175.900 0.155 0.000 1.000 40 Y CA 0.002 58.157 58.100 0.092 0.000 1.222 40 Y CB 0.724 39.250 38.460 0.110 0.000 1.209 40 Y HN 0.084 nan 8.280 nan 0.000 0.571 41 S N -0.199 115.636 115.700 0.226 0.000 2.578 41 S HA 0.882 5.352 4.470 0.000 0.000 0.285 41 S C -1.142 173.590 174.600 0.219 0.000 1.126 41 S CA -0.634 57.735 58.200 0.282 0.000 0.878 41 S CB 1.102 64.536 63.200 0.391 0.000 1.091 41 S HN 0.346 nan 8.310 nan 0.000 0.450 42 A N 1.111 124.079 122.820 0.246 0.000 2.527 42 A HA 1.086 5.406 4.320 0.000 0.000 0.293 42 A C -0.506 177.244 177.584 0.276 0.000 1.117 42 A CA -0.600 51.572 52.037 0.225 0.000 0.723 42 A CB 1.279 20.364 19.000 0.143 0.000 1.313 42 A HN 2.391 nan 8.150 nan 0.000 0.411 43 A N -0.507 122.480 122.820 0.278 0.000 2.574 43 A HA 0.841 5.161 4.320 0.000 0.000 0.297 43 A C -0.208 177.525 177.584 0.248 0.000 1.062 43 A CA 0.013 52.199 52.037 0.247 0.000 0.686 43 A CB 1.393 20.520 19.000 0.213 0.000 1.285 43 A HN 2.182 nan 8.150 nan 0.000 0.403 44 G N -0.002 108.918 108.800 0.200 0.000 2.448 44 G HA2 0.656 4.617 3.960 0.000 0.000 0.324 44 G HA3 0.656 4.617 3.960 0.000 0.000 0.324 44 G C -1.024 173.964 174.900 0.147 0.000 1.203 44 G CA -0.570 44.651 45.100 0.203 0.000 0.954 44 G HN 0.696 nan 8.290 nan 0.000 0.480 45 I N 0.992 121.649 120.570 0.145 0.000 2.499 45 I HA 0.535 4.705 4.170 0.000 0.000 0.288 45 I C 0.127 176.297 176.117 0.088 0.000 1.048 45 I CA -0.875 60.474 61.300 0.082 0.000 1.062 45 I CB 2.216 40.234 38.000 0.030 0.000 1.238 45 I HN 0.600 nan 8.210 nan 0.000 0.426 46 A N 4.382 127.245 122.820 0.072 0.000 2.325 46 A HA 1.008 5.328 4.320 0.000 0.000 0.333 46 A C 0.177 177.797 177.584 0.060 0.000 1.155 46 A CA 0.115 52.197 52.037 0.074 0.000 0.814 46 A CB 1.412 20.453 19.000 0.069 0.000 1.206 46 A HN 1.102 nan 8.150 nan 0.000 0.482 47 G N -0.459 108.388 108.800 0.078 0.000 2.280 47 G HA2 0.242 4.202 3.960 0.000 0.000 0.277 47 G HA3 0.242 4.202 3.960 0.000 0.000 0.277 47 G C -0.237 174.730 174.900 0.110 0.000 1.288 47 G CA -0.267 44.875 45.100 0.070 0.000 1.075 47 G HN 1.193 nan 8.290 nan 0.000 0.480 48 T N 2.046 116.654 114.554 0.091 0.000 2.666 48 T HA 0.368 4.718 4.350 0.000 0.000 0.265 48 T C 1.900 176.645 174.700 0.075 0.000 1.009 48 T CA 1.331 63.491 62.100 0.101 0.000 1.238 48 T CB 0.590 69.496 68.868 0.064 0.000 0.969 48 T HN 1.704 nan 8.240 nan 0.000 0.515 49 A N 4.903 127.770 122.820 0.079 0.000 1.881 49 A HA -0.131 4.189 4.320 0.000 0.000 0.219 49 A C 2.568 180.180 177.584 0.047 0.000 1.215 49 A CA 2.289 54.363 52.037 0.061 0.000 0.648 49 A CB -1.443 17.584 19.000 0.045 0.000 0.832 49 A HN 0.882 nan 8.150 nan 0.000 0.455 50 G N 0.093 108.915 108.800 0.037 0.000 2.553 50 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 50 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 50 G C 1.396 176.307 174.900 0.019 0.000 1.195 50 G CA 1.394 46.510 45.100 0.027 0.000 0.779 50 G HN 0.406 nan 8.290 nan 0.000 0.577 51 I N 2.146 122.727 120.570 0.018 0.000 2.163 51 I HA -0.195 3.975 4.170 0.000 0.000 0.243 51 I C 3.328 179.442 176.117 -0.005 0.000 1.085 51 I CA 1.244 62.548 61.300 0.006 0.000 1.347 51 I CB -1.696 36.308 38.000 0.007 0.000 1.044 51 I HN 0.280 nan 8.210 nan 0.000 0.408 52 A N 1.512 124.335 122.820 0.005 0.000 1.873 52 A HA -0.227 4.093 4.320 0.000 0.000 0.218 52 A C 2.430 179.990 177.584 -0.041 0.000 1.193 52 A CA 2.041 54.074 52.037 -0.007 0.000 0.629 52 A CB -1.004 18.015 19.000 0.032 0.000 0.826 52 A HN 0.405 nan 8.150 nan 0.000 0.447 53 I N -0.854 119.703 120.570 -0.022 0.000 2.091 53 I HA -0.333 3.837 4.170 0.000 0.000 0.239 53 I C 2.652 178.713 176.117 -0.093 0.000 1.061 53 I CA 2.110 63.369 61.300 -0.068 0.000 1.317 53 I CB -0.538 37.467 38.000 0.009 0.000 1.031 53 I HN 0.555 nan 8.210 nan 0.000 0.401 54 E N 0.908 121.085 120.200 -0.038 0.000 2.070 54 E HA -0.302 4.048 4.350 0.000 0.000 0.197 54 E C 2.241 178.824 176.600 -0.028 0.000 1.004 54 E CA 1.697 58.084 56.400 -0.022 0.000 0.805 54 E CB -0.116 29.582 29.700 -0.002 0.000 0.744 54 E HN 0.321 nan 8.360 nan 0.000 0.451 55 L N 0.409 121.608 121.223 -0.040 0.000 1.989 55 L HA -0.174 4.166 4.340 0.000 0.000 0.211 55 L C 2.454 179.303 176.870 -0.034 0.000 1.071 55 L CA 1.680 56.494 54.840 -0.042 0.000 0.749 55 L CB -0.746 41.269 42.059 -0.073 0.000 0.890 55 L HN 0.124 nan 8.230 nan 0.000 0.431 56 V N -0.340 119.516 119.914 -0.096 0.000 2.407 56 V HA -0.319 3.801 4.120 0.000 0.000 0.248 56 V C 2.868 178.943 176.094 -0.033 0.000 1.055 56 V CA 2.191 64.442 62.300 -0.082 0.000 1.049 56 V CB -0.379 31.252 31.823 -0.320 0.000 0.662 56 V HN 0.661 nan 8.190 nan 0.000 0.455 57 R N -0.614 119.823 120.500 -0.104 0.000 2.082 57 R HA -0.194 4.146 4.340 0.000 0.000 0.234 57 R C 2.221 178.527 176.300 0.010 0.000 1.136 57 R CA 2.496 58.561 56.100 -0.058 0.000 0.935 57 R CB -0.701 29.569 30.300 -0.050 0.000 0.842 57 R HN 0.494 nan 8.270 nan 0.000 0.430 58 L N 0.162 121.417 121.223 0.054 0.000 2.013 58 L HA -0.187 4.153 4.340 0.000 0.000 0.212 58 L C 2.090 179.050 176.870 0.150 0.000 1.073 58 L CA 1.806 56.717 54.840 0.118 0.000 0.753 58 L CB -0.745 41.392 42.059 0.130 0.000 0.890 58 L HN 0.293 nan 8.230 nan 0.000 0.432 59 F N 0.212 120.152 119.950 -0.018 0.000 2.126 59 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 59 F C 2.227 178.025 175.800 -0.005 0.000 1.096 59 F CA 1.424 59.413 58.000 -0.019 0.000 1.255 59 F CB -0.945 38.022 39.000 -0.055 0.000 0.997 59 F HN 0.171 nan 8.300 nan 0.000 0.479 60 A N 0.100 122.846 122.820 -0.123 0.000 1.845 60 A HA -0.138 4.182 4.320 0.000 0.000 0.215 60 A C 2.370 179.847 177.584 -0.178 0.000 1.195 60 A CA 2.270 54.173 52.037 -0.223 0.000 0.616 60 A CB -1.463 17.484 19.000 -0.089 0.000 0.832 60 A HN 0.244 nan 8.150 nan 0.000 0.443 61 V N 0.405 120.242 119.914 -0.129 0.000 2.324 61 V HA -0.296 3.824 4.120 0.000 0.000 0.250 61 V C 2.626 178.657 176.094 -0.104 0.000 1.060 61 V CA 2.321 64.505 62.300 -0.193 0.000 1.042 61 V CB -0.842 30.759 31.823 -0.371 0.000 0.650 61 V HN 0.542 nan 8.190 nan 0.000 0.450 62 E N 0.056 120.250 120.200 -0.008 0.000 2.049 62 E HA -0.228 4.122 4.350 0.000 0.000 0.198 62 E C 2.216 178.852 176.600 0.060 0.000 1.007 62 E CA 1.745 58.203 56.400 0.096 0.000 0.809 62 E CB -0.340 29.430 29.700 0.117 0.000 0.749 62 E HN 0.552 nan 8.360 nan 0.000 0.450 63 L N 0.330 121.485 121.223 -0.114 0.000 1.994 63 L HA -0.190 4.150 4.340 0.000 0.000 0.208 63 L C 2.701 179.588 176.870 0.028 0.000 1.071 63 L CA 1.438 56.218 54.840 -0.101 0.000 0.745 63 L CB -0.536 41.345 42.059 -0.297 0.000 0.892 63 L HN 0.185 nan 8.230 nan 0.000 0.431 64 E N -0.700 119.487 120.200 -0.021 0.000 2.085 64 E HA -0.295 4.055 4.350 0.000 0.000 0.194 64 E C 2.262 178.890 176.600 0.046 0.000 0.994 64 E CA 1.218 57.619 56.400 0.001 0.000 0.801 64 E CB -0.068 29.605 29.700 -0.044 0.000 0.743 64 E HN 0.445 nan 8.360 nan 0.000 0.453 65 H N -0.633 118.418 119.070 -0.031 0.000 2.353 65 H HA -0.199 4.357 4.556 0.000 0.000 0.300 65 H C 1.996 177.360 175.328 0.059 0.000 1.090 65 H CA 1.893 57.936 56.048 -0.008 0.000 1.327 65 H CB -0.305 29.459 29.762 0.003 0.000 1.383 65 H HN 0.305 nan 8.280 nan 0.000 0.508 66 Y N 1.689 122.057 120.300 0.115 0.000 2.151 66 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 66 Y C 2.780 178.669 175.900 -0.019 0.000 1.166 66 Y CA 2.280 60.418 58.100 0.063 0.000 1.163 66 Y CB -0.254 38.250 38.460 0.073 0.000 0.974 66 Y HN 0.337 nan 8.280 nan 0.000 0.511 67 E N 0.064 120.313 120.200 0.083 0.000 2.015 67 E HA -0.221 4.129 4.350 0.000 0.000 0.191 67 E C 2.090 178.620 176.600 -0.117 0.000 0.991 67 E CA 1.320 57.718 56.400 -0.003 0.000 0.802 67 E CB -0.109 29.624 29.700 0.055 0.000 0.759 67 E HN 0.445 nan 8.360 nan 0.000 0.447 68 K N 0.163 120.487 120.400 -0.127 0.000 2.286 68 K HA -0.156 4.164 4.320 0.000 0.000 0.203 68 K C 2.019 178.484 176.600 -0.225 0.000 1.045 68 K CA 0.828 57.018 56.287 -0.162 0.000 0.935 68 K CB 0.047 32.444 32.500 -0.171 0.000 0.737 68 K HN 0.256 nan 8.250 nan 0.000 0.460 69 I N 0.901 121.284 120.570 -0.311 0.000 2.364 69 I HA -0.128 4.042 4.170 0.000 0.000 0.241 69 I C 1.926 177.879 176.117 -0.272 0.000 1.082 69 I CA 1.147 62.263 61.300 -0.307 0.000 1.401 69 I CB -0.702 37.089 38.000 -0.348 0.000 1.126 69 I HN 0.100 nan 8.210 nan 0.000 0.429 70 E N 0.725 120.685 120.200 -0.399 0.000 2.427 70 E HA -0.002 4.348 4.350 0.000 0.000 0.196 70 E C 1.623 178.105 176.600 -0.196 0.000 1.028 70 E CA 0.801 56.987 56.400 -0.357 0.000 0.864 70 E CB -0.076 29.240 29.700 -0.641 0.000 0.813 70 E HN 0.606 nan 8.360 nan 0.000 0.514 71 G N 0.542 109.247 108.800 -0.158 0.000 2.184 71 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 71 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 71 G C 0.352 175.229 174.900 -0.037 0.000 0.975 71 G CA 0.646 45.697 45.100 -0.081 0.000 0.642 71 G HN 0.194 nan 8.290 nan 0.000 0.536 72 V N 1.407 121.303 119.914 -0.031 0.000 3.078 72 V HA 0.739 4.859 4.120 0.000 0.000 0.311 72 V C -2.039 174.136 176.094 0.136 0.000 1.138 72 V CA -1.291 61.039 62.300 0.050 0.000 1.007 72 V CB 2.709 34.572 31.823 0.067 0.000 1.045 72 V HN 0.126 nan 8.190 nan 0.000 0.432 73 P HA 0.439 nan 4.420 nan 0.000 0.280 73 P C -0.942 176.504 177.300 0.243 0.000 1.272 73 P CA -0.545 62.685 63.100 0.215 0.000 0.819 73 P CB 1.433 33.232 31.700 0.166 0.000 1.122 74 L N 0.329 121.644 121.223 0.154 0.000 2.436 74 L HA 0.204 4.544 4.340 0.000 0.000 0.265 74 L C 1.172 178.072 176.870 0.048 0.000 1.168 74 L CA -0.150 54.681 54.840 -0.015 0.000 0.815 74 L CB 0.300 42.218 42.059 -0.235 0.000 1.109 74 L HN 0.381 nan 8.230 nan 0.000 0.462 75 T N 1.255 115.827 114.554 0.031 0.000 2.855 75 T HA -0.060 4.290 4.350 0.000 0.000 0.314 75 T C 0.814 175.581 174.700 0.111 0.000 1.077 75 T CA -0.126 62.022 62.100 0.080 0.000 1.095 75 T CB 0.456 69.357 68.868 0.055 0.000 0.987 75 T HN 0.422 nan 8.240 nan 0.000 0.546 76 F N 1.751 121.722 119.950 0.035 0.000 2.095 76 F HA -0.131 4.396 4.527 0.000 0.000 0.298 76 F C 1.802 177.633 175.800 0.053 0.000 1.104 76 F CA 1.855 59.889 58.000 0.057 0.000 1.232 76 F CB -0.569 38.458 39.000 0.045 0.000 0.987 76 F HN 0.623 nan 8.300 nan 0.000 0.475 77 D N -0.081 120.330 120.400 0.019 0.000 2.149 77 D HA -0.130 4.510 4.640 0.000 0.000 0.198 77 D C 2.508 178.734 176.300 -0.124 0.000 0.990 77 D CA 1.526 55.472 54.000 -0.090 0.000 0.839 77 D CB -0.964 39.840 40.800 0.006 0.000 0.948 77 D HN 0.450 nan 8.370 nan 0.000 0.460 78 G N 0.750 109.502 108.800 -0.080 0.000 2.446 78 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 78 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 78 G C 1.471 176.310 174.900 -0.103 0.000 1.168 78 G CA 0.740 45.781 45.100 -0.097 0.000 0.771 78 G HN 0.229 nan 8.290 nan 0.000 0.551 79 K N 0.562 120.895 120.400 -0.110 0.000 2.097 79 K HA 0.021 4.341 4.320 0.000 0.000 0.206 79 K C 2.922 179.529 176.600 0.012 0.000 1.049 79 K CA 1.008 57.284 56.287 -0.018 0.000 0.933 79 K CB -0.204 32.288 32.500 -0.014 0.000 0.717 79 K HN 0.288 nan 8.250 nan 0.000 0.442 80 A N 1.585 124.271 122.820 -0.222 0.000 1.930 80 A HA -0.184 4.136 4.320 0.000 0.000 0.217 80 A C 1.879 179.459 177.584 -0.007 0.000 1.175 80 A CA 1.498 53.450 52.037 -0.142 0.000 0.627 80 A CB -0.668 18.144 19.000 -0.313 0.000 0.815 80 A HN 0.406 nan 8.150 nan 0.000 0.443 81 N N -1.071 117.600 118.700 -0.048 0.000 2.309 81 N HA -0.151 4.589 4.740 0.000 0.000 0.182 81 N C 1.944 177.453 175.510 -0.001 0.000 1.018 81 N CA 0.493 53.530 53.050 -0.022 0.000 0.876 81 N CB -0.044 38.417 38.487 -0.043 0.000 0.972 81 N HN 0.287 nan 8.380 nan 0.000 0.434 82 R N 0.902 121.412 120.500 0.018 0.000 2.062 82 R HA -0.024 4.316 4.340 0.000 0.000 0.229 82 R C 2.256 178.558 176.300 0.004 0.000 1.128 82 R CA 0.304 56.434 56.100 0.050 0.000 0.960 82 R CB -0.907 29.472 30.300 0.132 0.000 0.855 82 R HN 0.350 nan 8.270 nan 0.000 0.432 83 L N 0.668 121.835 121.223 -0.094 0.000 2.079 83 L HA -0.201 4.139 4.340 0.000 0.000 0.210 83 L C 2.381 179.032 176.870 -0.365 0.000 1.081 83 L CA 1.443 56.002 54.840 -0.469 0.000 0.752 83 L CB -0.458 41.075 42.059 -0.876 0.000 0.896 83 L HN 0.164 nan 8.230 nan 0.000 0.433 84 A N -0.717 122.035 122.820 -0.113 0.000 1.851 84 A HA -0.239 4.081 4.320 0.000 0.000 0.216 84 A C 2.367 179.919 177.584 -0.052 0.000 1.195 84 A CA 2.121 54.159 52.037 0.002 0.000 0.622 84 A CB -0.880 18.188 19.000 0.114 0.000 0.831 84 A HN 0.474 nan 8.150 nan 0.000 0.444 85 S N -0.389 115.290 115.700 -0.034 0.000 2.389 85 S HA -0.287 4.183 4.470 0.000 0.000 0.231 85 S C 2.011 176.587 174.600 -0.040 0.000 1.052 85 S CA 2.114 60.299 58.200 -0.025 0.000 1.053 85 S CB -0.471 62.725 63.200 -0.006 0.000 0.886 85 S HN 0.566 nan 8.310 nan 0.000 0.456 86 M N 0.245 119.804 119.600 -0.067 0.000 2.123 86 M HA -0.061 4.419 4.480 0.000 0.000 0.263 86 M C 2.225 178.467 176.300 -0.096 0.000 1.069 86 M CA 1.066 56.322 55.300 -0.073 0.000 1.133 86 M CB -0.511 32.041 32.600 -0.080 0.000 1.356 86 M HN 0.149 nan 8.290 nan 0.000 0.415 87 V N 0.391 120.213 119.914 -0.154 0.000 2.252 87 V HA -0.335 3.785 4.120 0.000 0.000 0.249 87 V C 2.341 178.398 176.094 -0.062 0.000 1.056 87 V CA 2.160 64.382 62.300 -0.131 0.000 1.022 87 V CB -0.850 30.864 31.823 -0.181 0.000 0.641 87 V HN 0.491 nan 8.190 nan 0.000 0.445 88 R N 0.193 120.667 120.500 -0.044 0.000 2.170 88 R HA -0.181 4.159 4.340 0.000 0.000 0.242 88 R C 2.145 178.432 176.300 -0.022 0.000 1.145 88 R CA 1.730 57.817 56.100 -0.021 0.000 0.984 88 R CB -0.587 29.704 30.300 -0.015 0.000 0.869 88 R HN 0.582 nan 8.270 nan 0.000 0.455 89 G N -0.390 108.392 108.800 -0.029 0.000 2.464 89 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 89 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 89 G C 1.148 176.034 174.900 -0.022 0.000 1.138 89 G CA 0.381 45.467 45.100 -0.024 0.000 0.793 89 G HN 0.362 nan 8.290 nan 0.000 0.539 90 N N 0.365 119.049 118.700 -0.027 0.000 2.461 90 N HA 0.065 4.805 4.740 0.000 0.000 0.188 90 N C 1.909 177.410 175.510 -0.015 0.000 1.134 90 N CA -0.163 52.874 53.050 -0.022 0.000 0.878 90 N CB -0.179 38.290 38.487 -0.029 0.000 0.972 90 N HN 0.132 nan 8.380 nan 0.000 0.456 91 L N -0.236 120.980 121.223 -0.012 0.000 2.197 91 L HA -0.128 4.212 4.340 0.000 0.000 0.215 91 L C 1.690 178.557 176.870 -0.005 0.000 1.095 91 L CA 1.950 56.786 54.840 -0.006 0.000 0.764 91 L CB -1.242 40.815 42.059 -0.003 0.000 0.897 91 L HN 0.350 nan 8.230 nan 0.000 0.436 92 G N -1.020 107.776 108.800 -0.007 0.000 2.394 92 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 92 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 92 G C 1.636 176.533 174.900 -0.005 0.000 1.176 92 G CA 0.692 45.788 45.100 -0.006 0.000 0.786 92 G HN 0.556 nan 8.290 nan 0.000 0.533 93 A N 0.905 123.722 122.820 -0.005 0.000 2.015 93 A HA 0.398 4.718 4.320 0.000 0.000 0.219 93 A C 2.706 180.289 177.584 -0.002 0.000 1.163 93 A CA 1.882 53.918 52.037 -0.003 0.000 0.646 93 A CB -0.498 18.500 19.000 -0.003 0.000 0.806 93 A HN 0.648 nan 8.150 nan 0.000 0.448 94 A N -0.105 122.713 122.820 -0.003 0.000 1.855 94 A HA -0.097 4.223 4.320 0.000 0.000 0.215 94 A C 2.139 179.721 177.584 -0.003 0.000 1.191 94 A CA 1.666 53.701 52.037 -0.003 0.000 0.613 94 A CB -0.545 18.454 19.000 -0.001 0.000 0.829 94 A HN 0.492 nan 8.150 nan 0.000 0.442 95 M N -0.850 118.749 119.600 -0.002 0.000 2.629 95 M HA -0.106 4.374 4.480 0.000 0.000 0.257 95 M C 1.403 177.701 176.300 -0.003 0.000 1.071 95 M CA 0.943 56.241 55.300 -0.003 0.000 1.077 95 M CB -0.113 32.485 32.600 -0.002 0.000 1.423 95 M HN 0.451 nan 8.290 nan 0.000 0.508 96 Q N -0.586 119.212 119.800 -0.002 0.000 2.188 96 Q HA 0.196 4.536 4.340 0.000 0.000 0.212 96 Q C 0.925 176.924 176.000 -0.001 0.000 0.846 96 Q CA 0.151 55.953 55.803 -0.001 0.000 0.989 96 Q CB 0.784 29.522 28.738 0.000 0.000 1.114 96 Q HN 0.657 nan 8.270 nan 0.000 0.488 97 G N 0.463 109.261 108.800 -0.004 0.000 2.176 97 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 97 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 97 G C 0.131 175.029 174.900 -0.002 0.000 0.979 97 G CA -0.156 44.940 45.100 -0.007 0.000 0.641 97 G HN 0.275 nan 8.290 nan 0.000 0.530 98 L N 1.625 122.851 121.223 0.004 0.000 2.978 98 L HA 0.745 5.085 4.340 0.000 0.000 0.239 98 L C 1.449 178.323 176.870 0.007 0.000 1.293 98 L CA -0.106 54.741 54.840 0.011 0.000 1.085 98 L CB -0.125 41.941 42.059 0.013 0.000 1.432 98 L HN 0.537 nan 8.230 nan 0.000 0.512 99 A N 0.215 123.035 122.820 0.000 0.000 2.366 99 A HA 0.672 4.992 4.320 0.000 0.000 0.249 99 A C -0.054 177.533 177.584 0.004 0.000 1.084 99 A CA -0.075 51.962 52.037 -0.001 0.000 0.794 99 A CB 0.599 19.597 19.000 -0.004 0.000 1.034 99 A HN 0.294 nan 8.150 nan 0.000 0.491 100 V N -1.257 118.656 119.914 -0.000 0.000 2.969 100 V HA 0.737 4.857 4.120 0.000 0.000 0.304 100 V C -0.940 175.150 176.094 -0.006 0.000 1.192 100 V CA -0.730 61.571 62.300 0.001 0.000 0.962 100 V CB 1.225 33.042 31.823 -0.009 0.000 1.045 100 V HN 0.808 nan 8.190 nan 0.000 0.428 101 V N 4.910 124.830 119.914 0.010 0.000 2.525 101 V HA 0.648 4.768 4.120 0.000 0.000 0.299 101 V C -2.369 173.742 176.094 0.028 0.000 1.034 101 V CA -1.188 61.128 62.300 0.027 0.000 0.863 101 V CB 2.353 34.219 31.823 0.072 0.000 0.999 101 V HN 0.939 nan 8.190 nan 0.000 0.423 102 P HA 0.518 nan 4.420 nan 0.000 0.283 102 P C -1.311 176.091 177.300 0.170 0.000 1.278 102 P CA -0.680 62.407 63.100 -0.021 0.000 0.834 102 P CB 2.497 34.037 31.700 -0.266 0.000 1.150 103 L N 1.645 122.976 121.223 0.179 0.000 2.404 103 L HA 0.401 4.741 4.340 0.000 0.000 0.272 103 L C -1.103 175.913 176.870 0.244 0.000 0.980 103 L CA -1.082 53.911 54.840 0.254 0.000 0.836 103 L CB 1.659 43.846 42.059 0.213 0.000 1.238 103 L HN 0.250 nan 8.230 nan 0.000 0.408 104 L N 6.441 127.850 121.223 0.311 0.000 2.307 104 L HA 0.720 5.060 4.340 0.000 0.000 0.284 104 L C -0.653 176.434 176.870 0.361 0.000 1.023 104 L CA -0.304 54.727 54.840 0.319 0.000 0.810 104 L CB 1.853 44.113 42.059 0.334 0.000 1.231 104 L HN 0.348 nan 8.230 nan 0.000 0.423 105 V N 1.627 121.757 119.914 0.360 0.000 2.962 105 V HA 1.114 5.234 4.120 0.000 0.000 0.313 105 V C -0.210 176.075 176.094 0.319 0.000 1.099 105 V CA 0.003 62.479 62.300 0.293 0.000 0.971 105 V CB 1.252 33.189 31.823 0.190 0.000 1.028 105 V HN 1.029 nan 8.190 nan 0.000 0.430 106 G N 0.705 109.528 108.800 0.039 0.000 2.601 106 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 106 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 106 G C -2.461 172.315 174.900 -0.207 0.000 1.456 106 G CA -0.722 44.376 45.100 -0.005 0.000 0.804 106 G HN 1.122 nan 8.290 nan 0.000 0.499 107 Y N 1.517 121.748 120.300 -0.116 0.000 2.518 107 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 107 Y C 0.087 175.863 175.900 -0.206 0.000 0.982 107 Y CA -0.684 57.331 58.100 -0.142 0.000 1.234 107 Y CB 1.159 39.623 38.460 0.006 0.000 1.114 107 Y HN 0.438 nan 8.280 nan 0.000 0.515 108 D N 5.611 125.770 120.400 -0.402 0.000 2.346 108 D HA -0.015 4.625 4.640 0.000 0.000 0.267 108 D C 0.719 176.921 176.300 -0.163 0.000 1.320 108 D CA 0.315 54.159 54.000 -0.260 0.000 0.951 108 D CB 0.692 41.315 40.800 -0.295 0.000 1.079 108 D HN 0.617 nan 8.370 nan 0.000 0.509 109 L N 3.025 124.216 121.223 -0.055 0.000 2.131 109 L HA -0.111 4.229 4.340 0.000 0.000 0.210 109 L C 1.327 178.169 176.870 -0.047 0.000 1.092 109 L CA 1.399 56.201 54.840 -0.063 0.000 0.759 109 L CB -0.331 41.653 42.059 -0.124 0.000 0.903 109 L HN 0.436 nan 8.230 nan 0.000 0.435 110 D N -0.199 120.183 120.400 -0.029 0.000 2.538 110 D HA 0.246 4.886 4.640 0.000 0.000 0.234 110 D C 0.540 176.815 176.300 -0.041 0.000 1.191 110 D CA 0.179 54.167 54.000 -0.019 0.000 0.828 110 D CB 0.164 40.970 40.800 0.010 0.000 0.981 110 D HN 0.202 nan 8.370 nan 0.000 0.490 111 A N 0.347 123.119 122.820 -0.081 0.000 2.294 111 A HA 0.332 4.652 4.320 0.000 0.000 0.330 111 A C 0.868 178.402 177.584 -0.083 0.000 1.133 111 A CA -0.647 51.328 52.037 -0.104 0.000 0.836 111 A CB 1.573 20.460 19.000 -0.188 0.000 1.190 111 A HN -0.107 nan 8.150 nan 0.000 0.492 112 D N 0.067 120.423 120.400 -0.074 0.000 2.165 112 D HA -0.053 4.587 4.640 0.000 0.000 0.213 112 D C -0.397 175.865 176.300 -0.063 0.000 0.983 112 D CA 0.686 54.654 54.000 -0.054 0.000 0.881 112 D CB -0.279 40.496 40.800 -0.042 0.000 1.028 112 D HN 0.544 nan 8.370 nan 0.000 0.457 113 D N 2.350 122.705 120.400 -0.075 0.000 2.357 113 D HA -0.028 4.612 4.640 0.000 0.000 0.265 113 D C 0.972 177.206 176.300 -0.110 0.000 1.334 113 D CA 0.214 54.169 54.000 -0.076 0.000 0.984 113 D CB 0.743 41.498 40.800 -0.075 0.000 1.077 113 D HN 0.065 nan 8.370 nan 0.000 0.514 114 E N 0.675 120.831 120.200 -0.075 0.000 2.463 114 E HA -0.124 4.226 4.350 0.000 0.000 0.201 114 E C 1.692 178.243 176.600 -0.080 0.000 1.045 114 E CA 0.446 56.805 56.400 -0.069 0.000 0.872 114 E CB 0.209 29.924 29.700 0.024 0.000 0.797 114 E HN 0.446 nan 8.360 nan 0.000 0.538 115 S N -0.290 115.364 115.700 -0.077 0.000 2.470 115 S HA 0.096 4.566 4.470 0.000 0.000 0.222 115 S C 1.537 176.066 174.600 -0.119 0.000 1.024 115 S CA -0.142 58.020 58.200 -0.063 0.000 0.931 115 S CB 0.287 63.472 63.200 -0.024 0.000 0.791 115 S HN 0.018 nan 8.310 nan 0.000 0.513 116 R N 1.124 121.535 120.500 -0.148 0.000 2.507 116 R HA 0.494 4.834 4.340 0.000 0.000 0.298 116 R C 1.569 177.712 176.300 -0.262 0.000 0.999 116 R CA 0.540 56.542 56.100 -0.162 0.000 1.082 116 R CB -0.796 29.440 30.300 -0.106 0.000 1.246 116 R HN 0.509 nan 8.270 nan 0.000 0.553 117 A N 0.978 123.551 122.820 -0.411 0.000 2.125 117 A HA 0.035 4.355 4.320 0.000 0.000 0.219 117 A C 1.284 178.486 177.584 -0.637 0.000 1.156 117 A CA 1.059 52.710 52.037 -0.643 0.000 0.671 117 A CB -0.305 17.960 19.000 -1.224 0.000 0.794 117 A HN 0.263 nan 8.150 nan 0.000 0.459 118 G N -0.206 108.306 108.800 -0.480 0.000 2.403 118 G HA2 0.502 4.462 3.960 0.000 0.000 0.259 118 G HA3 0.502 4.462 3.960 0.000 0.000 0.259 118 G C -0.138 174.590 174.900 -0.286 0.000 1.244 118 G CA -0.527 44.363 45.100 -0.349 0.000 0.849 118 G HN 0.486 nan 8.290 nan 0.000 0.532 119 R N 0.828 121.141 120.500 -0.311 0.000 2.771 119 R HA 0.555 4.895 4.340 0.000 0.000 0.274 119 R C -1.027 175.228 176.300 -0.075 0.000 0.987 119 R CA -0.819 55.138 56.100 -0.237 0.000 0.908 119 R CB 2.508 32.574 30.300 -0.392 0.000 1.213 119 R HN 0.421 nan 8.270 nan 0.000 0.468 120 I N 1.806 122.382 120.570 0.011 0.000 2.466 120 I HA 0.394 4.564 4.170 0.000 0.000 0.289 120 I C -0.892 175.263 176.117 0.063 0.000 1.026 120 I CA -1.043 60.302 61.300 0.074 0.000 1.078 120 I CB 2.284 40.301 38.000 0.029 0.000 1.249 120 I HN 0.178 nan 8.210 nan 0.000 0.429 121 V N 4.935 124.918 119.914 0.115 0.000 2.487 121 V HA 0.443 4.563 4.120 0.000 0.000 0.298 121 V C 0.056 176.101 176.094 -0.083 0.000 1.028 121 V CA -0.459 61.821 62.300 -0.033 0.000 0.860 121 V CB 2.072 33.863 31.823 -0.053 0.000 0.991 121 V HN 0.878 nan 8.190 nan 0.000 0.427 122 S N 4.447 120.034 115.700 -0.188 0.000 2.690 122 S HA 0.854 5.324 4.470 0.000 0.000 0.291 122 S C -1.120 173.378 174.600 -0.170 0.000 1.138 122 S CA -0.587 57.591 58.200 -0.036 0.000 1.013 122 S CB 1.592 64.749 63.200 -0.072 0.000 1.053 122 S HN 0.452 nan 8.310 nan 0.000 0.539 123 Y N -0.711 119.681 120.300 0.154 0.000 2.634 123 Y HA 0.581 5.131 4.550 0.000 0.000 0.340 123 Y C 0.079 176.080 175.900 0.169 0.000 1.058 123 Y CA -0.971 57.220 58.100 0.152 0.000 1.081 123 Y CB 1.307 39.788 38.460 0.036 0.000 1.295 123 Y HN 0.614 nan 8.280 nan 0.000 0.487 124 D N -0.729 119.882 120.400 0.352 0.000 2.549 124 D HA 0.367 5.007 4.640 0.000 0.000 0.270 124 D C 0.684 177.074 176.300 0.149 0.000 1.181 124 D CA -0.146 53.995 54.000 0.233 0.000 1.070 124 D CB 1.758 42.690 40.800 0.220 0.000 1.154 124 D HN 0.319 nan 8.370 nan 0.000 0.602 125 V N -1.326 118.644 119.914 0.094 0.000 3.644 125 V HA 0.049 4.169 4.120 0.000 0.000 0.267 125 V C 1.527 177.646 176.094 0.041 0.000 1.277 125 V CA 0.262 62.594 62.300 0.053 0.000 1.096 125 V CB -0.342 31.501 31.823 0.033 0.000 0.828 125 V HN 0.407 nan 8.190 nan 0.000 0.446 126 V N -1.691 118.256 119.914 0.054 0.000 3.633 126 V HA 0.720 4.840 4.120 0.000 0.000 0.283 126 V C 1.527 177.641 176.094 0.032 0.000 1.305 126 V CA 0.733 63.054 62.300 0.036 0.000 1.153 126 V CB -0.672 31.172 31.823 0.036 0.000 0.950 126 V HN 0.996 nan 8.190 nan 0.000 0.432 127 G N -0.625 108.208 108.800 0.054 0.000 2.144 127 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 127 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 127 G C 0.498 175.430 174.900 0.054 0.000 0.988 127 G CA -0.137 44.995 45.100 0.053 0.000 0.659 127 G HN 1.345 nan 8.290 nan 0.000 0.522 128 G N -0.204 108.619 108.800 0.039 0.000 2.507 128 G HA2 0.699 4.659 3.960 0.000 0.000 0.271 128 G HA3 0.699 4.659 3.960 0.000 0.000 0.271 128 G C 0.162 174.910 174.900 -0.254 0.000 1.189 128 G CA -0.090 44.923 45.100 -0.145 0.000 0.859 128 G HN 1.005 nan 8.290 nan 0.000 0.542 129 R N -0.412 119.718 120.500 -0.616 0.000 2.750 129 R HA 0.659 4.999 4.340 0.000 0.000 0.281 129 R C -1.870 173.862 176.300 -0.947 0.000 0.972 129 R CA -0.993 54.654 56.100 -0.756 0.000 0.912 129 R CB 1.629 31.575 30.300 -0.590 0.000 1.187 129 R HN 0.466 nan 8.270 nan 0.000 0.464 130 Y N -0.203 119.862 120.300 -0.391 0.000 2.457 130 Y HA 0.287 4.837 4.550 0.000 0.000 0.343 130 Y C -0.172 175.576 175.900 -0.252 0.000 0.994 130 Y CA -1.206 56.736 58.100 -0.263 0.000 1.031 130 Y CB 2.189 40.511 38.460 -0.230 0.000 1.246 130 Y HN 0.455 nan 8.280 nan 0.000 0.449 131 E N 2.611 122.789 120.200 -0.038 0.000 2.223 131 E HA 0.086 4.436 4.350 0.000 0.000 0.282 131 E C 0.174 176.718 176.600 -0.093 0.000 1.046 131 E CA 0.079 56.445 56.400 -0.056 0.000 0.857 131 E CB 1.275 30.952 29.700 -0.037 0.000 1.055 131 E HN 0.737 nan 8.360 nan 0.000 0.409 132 E N 2.851 122.967 120.200 -0.140 0.000 2.014 132 E HA -0.118 4.232 4.350 0.000 0.000 0.190 132 E C 0.237 176.735 176.600 -0.169 0.000 0.980 132 E CA 0.676 56.942 56.400 -0.223 0.000 0.807 132 E CB -0.128 29.398 29.700 -0.291 0.000 0.770 132 E HN 0.610 nan 8.360 nan 0.000 0.451 133 R N -0.670 119.756 120.500 -0.124 0.000 3.251 133 R HA -0.207 4.133 4.340 0.000 0.000 0.249 133 R C 0.232 176.467 176.300 -0.108 0.000 0.949 133 R CA 0.760 56.804 56.100 -0.093 0.000 0.645 133 R CB -2.592 27.669 30.300 -0.065 0.000 1.065 133 R HN 0.163 nan 8.270 nan 0.000 0.452 134 A N -0.536 122.180 122.820 -0.174 0.000 2.653 134 A HA 0.560 4.880 4.320 0.000 0.000 0.248 134 A C 1.533 178.979 177.584 -0.231 0.000 1.211 134 A CA 0.779 52.683 52.037 -0.222 0.000 0.991 134 A CB 0.848 19.607 19.000 -0.402 0.000 1.252 134 A HN 1.456 nan 8.150 nan 0.000 0.593 135 G N -1.001 107.699 108.800 -0.167 0.000 2.299 135 G HA2 -0.257 3.703 3.960 0.000 0.000 0.237 135 G HA3 -0.257 3.703 3.960 0.000 0.000 0.237 135 G C 0.132 174.820 174.900 -0.353 0.000 1.027 135 G CA 0.812 45.840 45.100 -0.119 0.000 0.619 135 G HN 1.854 nan 8.290 nan 0.000 0.513 136 Y N -1.951 118.107 120.300 -0.402 0.000 2.638 136 Y HA 0.886 5.436 4.550 0.000 0.000 0.335 136 Y C -0.644 175.247 175.900 -0.014 0.000 1.155 136 Y CA -1.168 56.766 58.100 -0.278 0.000 1.046 136 Y CB 1.003 39.183 38.460 -0.466 0.000 1.303 136 Y HN 0.565 nan 8.280 nan 0.000 0.460 137 H N 0.323 119.399 119.070 0.009 0.000 2.950 137 H HA 0.849 5.405 4.556 0.000 0.000 0.307 137 H C -1.743 173.635 175.328 0.083 0.000 1.403 137 H CA -0.068 55.975 56.048 -0.009 0.000 1.145 137 H CB 1.939 31.661 29.762 -0.067 0.000 1.844 137 H HN 1.216 nan 8.280 nan 0.000 0.515 138 A N 0.877 123.448 122.820 -0.415 0.000 2.583 138 A HA 0.807 5.127 4.320 0.000 0.000 0.289 138 A C -1.379 176.082 177.584 -0.205 0.000 1.151 138 A CA -0.050 51.882 52.037 -0.174 0.000 0.695 138 A CB 1.045 19.993 19.000 -0.086 0.000 1.290 138 A HN 1.215 nan 8.150 nan 0.000 0.419 139 V N -2.870 117.015 119.914 -0.049 0.000 3.120 139 V HA 0.974 5.094 4.120 0.000 0.000 0.303 139 V C 0.056 176.160 176.094 0.016 0.000 1.238 139 V CA -0.025 62.269 62.300 -0.009 0.000 1.008 139 V CB 0.829 32.688 31.823 0.060 0.000 1.064 139 V HN 2.944 nan 8.190 nan 0.000 0.434 140 G N 1.959 110.768 108.800 0.016 0.000 2.555 140 G HA2 0.233 4.193 3.960 0.000 0.000 0.686 140 G HA3 0.233 4.193 3.960 0.000 0.000 0.686 140 G C 0.545 175.460 174.900 0.025 0.000 1.275 140 G CA 0.234 45.354 45.100 0.033 0.000 0.871 140 G HN 2.343 nan 8.290 nan 0.000 0.603 141 S N -0.702 115.025 115.700 0.045 0.000 2.381 141 S HA -0.112 4.358 4.470 0.000 0.000 0.230 141 S C 2.514 177.166 174.600 0.087 0.000 1.052 141 S CA 2.510 60.743 58.200 0.055 0.000 1.068 141 S CB -0.730 62.520 63.200 0.083 0.000 0.918 141 S HN 2.276 nan 8.310 nan 0.000 0.448 142 G N 1.185 110.058 108.800 0.122 0.000 2.744 142 G HA2 0.051 4.011 3.960 0.000 0.000 0.211 142 G HA3 0.051 4.011 3.960 0.000 0.000 0.211 142 G C 1.486 176.460 174.900 0.123 0.000 1.143 142 G CA 0.806 46.034 45.100 0.213 0.000 0.788 142 G HN 0.761 nan 8.290 nan 0.000 0.534 143 S N 0.627 116.341 115.700 0.024 0.000 2.381 143 S HA -0.222 4.248 4.470 0.000 0.000 0.230 143 S C 2.234 176.783 174.600 -0.086 0.000 1.052 143 S CA 1.234 59.410 58.200 -0.040 0.000 1.068 143 S CB -0.446 62.704 63.200 -0.084 0.000 0.918 143 S HN 0.154 nan 8.310 nan 0.000 0.448 144 L N 0.144 121.261 121.223 -0.177 0.000 1.990 144 L HA -0.072 4.268 4.340 0.000 0.000 0.213 144 L C 2.501 179.215 176.870 -0.261 0.000 1.072 144 L CA 2.238 56.896 54.840 -0.303 0.000 0.755 144 L CB -1.258 40.479 42.059 -0.538 0.000 0.889 144 L HN 0.424 nan 8.230 nan 0.000 0.432 145 F N -0.158 119.791 119.950 -0.000 0.000 2.084 145 F HA -0.154 4.373 4.527 0.000 0.000 0.296 145 F C 2.676 178.479 175.800 0.006 0.000 1.111 145 F CA 1.052 59.056 58.000 0.006 0.000 1.224 145 F CB -0.944 38.061 39.000 0.009 0.000 0.991 145 F HN 0.142 nan 8.300 nan 0.000 0.471 146 A N 0.619 123.558 122.820 0.198 0.000 1.884 146 A HA -0.278 4.042 4.320 0.000 0.000 0.219 146 A C 2.196 179.816 177.584 0.060 0.000 1.197 146 A CA 2.180 54.282 52.037 0.108 0.000 0.637 146 A CB -0.828 18.222 19.000 0.083 0.000 0.827 146 A HN 0.353 nan 8.150 nan 0.000 0.450 147 K N -0.398 120.035 120.400 0.056 0.000 2.063 147 K HA -0.108 4.212 4.320 0.000 0.000 0.208 147 K C 2.324 178.979 176.600 0.091 0.000 1.048 147 K CA 1.548 57.906 56.287 0.119 0.000 0.928 147 K CB -0.277 32.280 32.500 0.095 0.000 0.713 147 K HN 0.436 nan 8.250 nan 0.000 0.442 148 S N 0.598 116.338 115.700 0.065 0.000 2.423 148 S HA -0.097 4.373 4.470 0.000 0.000 0.231 148 S C 1.965 176.581 174.600 0.028 0.000 1.014 148 S CA 1.056 59.292 58.200 0.060 0.000 0.965 148 S CB -0.064 63.179 63.200 0.072 0.000 0.785 148 S HN 0.420 nan 8.310 nan 0.000 0.495 149 A N 1.462 124.295 122.820 0.022 0.000 1.872 149 A HA 0.064 4.384 4.320 0.000 0.000 0.214 149 A C 1.888 179.421 177.584 -0.085 0.000 1.187 149 A CA 0.864 52.901 52.037 -0.000 0.000 0.614 149 A CB -0.510 18.509 19.000 0.032 0.000 0.826 149 A HN 0.371 nan 8.150 nan 0.000 0.442 150 L N 0.262 121.361 121.223 -0.206 0.000 2.131 150 L HA -0.141 4.199 4.340 0.000 0.000 0.210 150 L C 2.275 178.794 176.870 -0.584 0.000 1.092 150 L CA 2.046 56.594 54.840 -0.486 0.000 0.759 150 L CB -1.276 40.217 42.059 -0.944 0.000 0.903 150 L HN 0.507 nan 8.230 nan 0.000 0.435 151 K N -0.422 119.748 120.400 -0.384 0.000 2.218 151 K HA -0.198 4.122 4.320 0.000 0.000 0.205 151 K C 1.873 178.470 176.600 -0.005 0.000 1.046 151 K CA 1.120 57.368 56.287 -0.065 0.000 0.933 151 K CB 0.305 32.862 32.500 0.096 0.000 0.728 151 K HN 0.212 nan 8.250 nan 0.000 0.454 152 K N 0.136 120.517 120.400 -0.033 0.000 2.240 152 K HA 0.052 4.372 4.320 0.000 0.000 0.202 152 K C 2.034 178.635 176.600 0.001 0.000 1.053 152 K CA 0.832 57.121 56.287 0.003 0.000 0.973 152 K CB 0.029 32.533 32.500 0.007 0.000 0.924 152 K HN 0.304 nan 8.250 nan 0.000 0.477 153 I N -1.764 118.799 120.570 -0.012 0.000 3.684 153 I HA 0.095 4.265 4.170 0.000 0.000 0.304 153 I C 0.355 176.481 176.117 0.014 0.000 1.278 153 I CA -0.291 61.007 61.300 -0.003 0.000 1.272 153 I CB -0.208 37.791 38.000 -0.002 0.000 1.029 153 I HN -0.132 nan 8.210 nan 0.000 0.458 154 Y N 3.532 123.763 120.300 -0.116 0.000 2.336 154 Y HA 0.460 5.010 4.550 0.000 0.000 0.335 154 Y C 0.094 175.993 175.900 -0.003 0.000 1.046 154 Y CA -0.894 57.158 58.100 -0.081 0.000 1.198 154 Y CB 0.761 39.107 38.460 -0.189 0.000 1.182 154 Y HN 0.245 nan 8.280 nan 0.000 0.502 155 S N 6.973 122.254 115.700 -0.698 0.000 2.482 155 S HA 0.581 5.051 4.470 0.000 0.000 0.303 155 S C -2.479 171.632 174.600 -0.815 0.000 1.091 155 S CA -1.450 56.432 58.200 -0.529 0.000 1.057 155 S CB 1.951 64.998 63.200 -0.255 0.000 1.031 155 S HN 0.552 nan 8.310 nan 0.000 0.485 156 P HA -0.086 nan 4.420 nan 0.000 0.250 156 P C -0.739 176.502 177.300 -0.098 0.000 1.363 156 P CA 0.353 63.344 63.100 -0.181 0.000 0.832 156 P CB -0.302 31.395 31.700 -0.006 0.000 1.074 157 D N -0.715 119.691 120.400 0.010 0.000 2.570 157 D HA 0.235 4.875 4.640 0.000 0.000 0.243 157 D C 0.148 176.469 176.300 0.035 0.000 1.171 157 D CA 0.852 54.883 54.000 0.052 0.000 0.879 157 D CB -0.390 40.433 40.800 0.040 0.000 1.143 157 D HN 0.260 nan 8.370 nan 0.000 0.511 158 S N 0.971 116.728 115.700 0.094 0.000 2.661 158 S HA 0.400 4.870 4.470 0.000 0.000 0.268 158 S C -1.033 173.609 174.600 0.071 0.000 1.162 158 S CA -1.325 56.901 58.200 0.043 0.000 0.817 158 S CB 0.934 64.109 63.200 -0.041 0.000 1.141 158 S HN 0.184 nan 8.310 nan 0.000 0.477 159 D N 1.160 121.557 120.400 -0.005 0.000 2.383 159 D HA 0.115 4.755 4.640 0.000 0.000 0.233 159 D C 1.001 177.164 176.300 -0.229 0.000 1.233 159 D CA 0.261 54.232 54.000 -0.049 0.000 0.881 159 D CB 0.293 41.056 40.800 -0.063 0.000 1.212 159 D HN 0.728 nan 8.370 nan 0.000 0.467 160 E N 0.060 120.090 120.200 -0.284 0.000 2.299 160 E HA -0.141 4.209 4.350 0.000 0.000 0.193 160 E C 1.149 177.523 176.600 -0.377 0.000 0.998 160 E CA 0.433 56.445 56.400 -0.646 0.000 0.851 160 E CB 0.262 29.805 29.700 -0.262 0.000 0.795 160 E HN 0.472 nan 8.360 nan 0.000 0.492 161 E N -0.482 119.602 120.200 -0.193 0.000 2.250 161 E HA -0.053 4.297 4.350 0.000 0.000 0.192 161 E C 1.527 178.066 176.600 -0.102 0.000 0.986 161 E CA 0.740 57.071 56.400 -0.116 0.000 0.849 161 E CB 0.342 30.002 29.700 -0.067 0.000 0.797 161 E HN 0.163 nan 8.360 nan 0.000 0.482 162 T N 0.492 114.978 114.554 -0.114 0.000 2.812 162 T HA -0.070 4.280 4.350 0.000 0.000 0.264 162 T C 1.874 176.531 174.700 -0.071 0.000 1.042 162 T CA 1.138 63.190 62.100 -0.080 0.000 1.140 162 T CB -0.100 68.722 68.868 -0.077 0.000 0.870 162 T HN 0.202 nan 8.240 nan 0.000 0.445 163 A N 1.231 123.979 122.820 -0.119 0.000 1.898 163 A HA 0.049 4.369 4.320 0.000 0.000 0.216 163 A C 2.216 179.795 177.584 -0.008 0.000 1.181 163 A CA 1.108 53.126 52.037 -0.032 0.000 0.620 163 A CB -0.823 18.130 19.000 -0.078 0.000 0.819 163 A HN 0.399 nan 8.150 nan 0.000 0.442 164 L N -0.312 120.862 121.223 -0.081 0.000 2.191 164 L HA -0.085 4.255 4.340 0.000 0.000 0.212 164 L C 2.411 179.290 176.870 0.014 0.000 1.103 164 L CA 2.061 56.888 54.840 -0.022 0.000 0.769 164 L CB -0.402 41.629 42.059 -0.048 0.000 0.908 164 L HN 0.462 nan 8.230 nan 0.000 0.438 165 R N -0.896 119.605 120.500 0.001 0.000 2.073 165 R HA -0.066 4.274 4.340 0.000 0.000 0.229 165 R C 2.207 178.532 176.300 0.043 0.000 1.120 165 R CA 1.103 57.215 56.100 0.021 0.000 0.967 165 R CB -0.304 29.996 30.300 -0.000 0.000 0.862 165 R HN 0.446 nan 8.270 nan 0.000 0.436 166 A N 0.936 123.781 122.820 0.043 0.000 1.902 166 A HA -0.124 4.196 4.320 0.000 0.000 0.217 166 A C 2.320 179.952 177.584 0.079 0.000 1.181 166 A CA 1.739 53.813 52.037 0.063 0.000 0.623 166 A CB -0.766 18.291 19.000 0.096 0.000 0.818 166 A HN 0.536 nan 8.150 nan 0.000 0.443 167 A N 0.275 123.149 122.820 0.089 0.000 1.835 167 A HA -0.116 4.204 4.320 0.000 0.000 0.215 167 A C 2.072 179.711 177.584 0.090 0.000 1.199 167 A CA 1.587 53.679 52.037 0.091 0.000 0.615 167 A CB -0.804 18.254 19.000 0.097 0.000 0.838 167 A HN 0.495 nan 8.150 nan 0.000 0.444 168 I N -0.313 120.313 120.570 0.094 0.000 2.399 168 I HA -0.296 3.874 4.170 0.000 0.000 0.254 168 I C 2.517 178.736 176.117 0.171 0.000 1.146 168 I CA 1.898 63.267 61.300 0.117 0.000 1.412 168 I CB -0.398 37.678 38.000 0.128 0.000 1.076 168 I HN 0.604 nan 8.210 nan 0.000 0.432 169 E N 1.143 121.434 120.200 0.150 0.000 2.072 169 E HA -0.200 4.150 4.350 0.000 0.000 0.190 169 E C 2.313 179.009 176.600 0.161 0.000 0.982 169 E CA 1.510 58.013 56.400 0.171 0.000 0.803 169 E CB 0.069 29.820 29.700 0.085 0.000 0.755 169 E HN 0.525 nan 8.360 nan 0.000 0.453 170 S N 0.706 116.469 115.700 0.104 0.000 2.399 170 S HA -0.136 4.334 4.470 0.000 0.000 0.231 170 S C 2.064 176.719 174.600 0.093 0.000 1.022 170 S CA 0.868 59.118 58.200 0.084 0.000 0.983 170 S CB -0.541 62.690 63.200 0.053 0.000 0.803 170 S HN 0.318 nan 8.310 nan 0.000 0.480 171 L N -0.914 120.359 121.223 0.082 0.000 2.201 171 L HA -0.012 4.328 4.340 0.000 0.000 0.212 171 L C 2.531 179.402 176.870 0.001 0.000 1.105 171 L CA 1.340 56.201 54.840 0.034 0.000 0.775 171 L CB -0.584 41.476 42.059 0.001 0.000 0.913 171 L HN 0.288 nan 8.230 nan 0.000 0.440 172 Y N 0.720 121.028 120.300 0.014 0.000 2.163 172 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 172 Y C 2.485 178.374 175.900 -0.018 0.000 1.136 172 Y CA 1.468 59.566 58.100 -0.003 0.000 1.147 172 Y CB 0.107 38.567 38.460 0.000 0.000 0.987 172 Y HN 0.218 nan 8.280 nan 0.000 0.509 173 D N -0.457 120.047 120.400 0.174 0.000 2.178 173 D HA -0.150 4.490 4.640 0.000 0.000 0.202 173 D C 2.138 178.448 176.300 0.016 0.000 0.974 173 D CA 1.196 55.245 54.000 0.081 0.000 0.841 173 D CB -0.376 40.469 40.800 0.076 0.000 0.953 173 D HN 0.405 nan 8.370 nan 0.000 0.478 174 A N 1.269 124.119 122.820 0.050 0.000 1.898 174 A HA 0.004 4.324 4.320 0.000 0.000 0.216 174 A C 2.341 179.890 177.584 -0.058 0.000 1.181 174 A CA 1.867 53.935 52.037 0.053 0.000 0.620 174 A CB -0.661 18.409 19.000 0.117 0.000 0.819 174 A HN 0.216 nan 8.150 nan 0.000 0.442 175 A N -0.106 122.686 122.820 -0.047 0.000 2.024 175 A HA -0.207 4.113 4.320 0.000 0.000 0.220 175 A C 1.724 179.251 177.584 -0.095 0.000 1.164 175 A CA 1.847 53.840 52.037 -0.074 0.000 0.643 175 A CB -0.555 18.383 19.000 -0.104 0.000 0.806 175 A HN 0.497 nan 8.150 nan 0.000 0.451 176 D N 0.211 120.549 120.400 -0.103 0.000 2.097 176 D HA -0.115 4.525 4.640 0.000 0.000 0.195 176 D C 0.853 177.016 176.300 -0.228 0.000 0.989 176 D CA 1.554 55.479 54.000 -0.124 0.000 0.827 176 D CB -0.169 40.568 40.800 -0.104 0.000 0.966 176 D HN 0.513 nan 8.370 nan 0.000 0.456 177 D N -0.417 119.714 120.400 -0.449 0.000 2.417 177 D HA -0.010 4.630 4.640 0.000 0.000 0.207 177 D C 0.015 176.054 176.300 -0.434 0.000 1.075 177 D CA 0.039 53.667 54.000 -0.620 0.000 0.851 177 D CB 0.659 40.669 40.800 -1.317 0.000 0.976 177 D HN 0.091 nan 8.370 nan 0.000 0.505 178 D N 0.686 120.923 120.400 -0.272 0.000 2.414 178 D HA 0.058 4.698 4.640 0.000 0.000 0.232 178 D C 1.194 177.489 176.300 -0.009 0.000 1.070 178 D CA -0.408 53.584 54.000 -0.012 0.000 0.839 178 D CB 1.449 42.337 40.800 0.146 0.000 1.079 178 D HN -0.169 nan 8.370 nan 0.000 0.521 179 S N 2.530 118.234 115.700 0.008 0.000 2.515 179 S HA -0.053 4.417 4.470 0.000 0.000 0.231 179 S C 1.639 176.251 174.600 0.020 0.000 0.987 179 S CA 0.611 58.813 58.200 0.004 0.000 0.936 179 S CB -0.029 63.176 63.200 0.009 0.000 0.766 179 S HN 0.405 nan 8.310 nan 0.000 0.528 180 A N 0.517 123.365 122.820 0.048 0.000 2.251 180 A HA 0.317 4.637 4.320 0.000 0.000 0.209 180 A C 1.801 179.413 177.584 0.046 0.000 1.187 180 A CA 0.811 52.886 52.037 0.064 0.000 0.823 180 A CB -0.411 18.653 19.000 0.105 0.000 0.846 180 A HN 0.533 nan 8.150 nan 0.000 0.486 181 T N -1.279 113.291 114.554 0.026 0.000 3.507 181 T HA 0.447 4.798 4.350 0.000 0.000 0.197 181 T C 1.153 175.832 174.700 -0.036 0.000 0.847 181 T CA 0.656 62.760 62.100 0.006 0.000 1.531 181 T CB -0.541 68.339 68.868 0.019 0.000 1.834 181 T HN 1.265 nan 8.240 nan 0.000 0.433 182 G N 1.891 110.656 108.800 -0.060 0.000 2.370 182 G HA2 -0.034 3.926 3.960 0.000 0.000 0.295 182 G HA3 -0.034 3.926 3.960 0.000 0.000 0.295 182 G C 0.646 175.458 174.900 -0.147 0.000 1.045 182 G CA 0.319 45.361 45.100 -0.098 0.000 1.199 182 G HN 0.745 nan 8.290 nan 0.000 0.513 183 G N 1.117 109.803 108.800 -0.191 0.000 2.434 183 G HA2 0.312 4.272 3.960 0.000 0.000 0.150 183 G HA3 0.312 4.272 3.960 0.000 0.000 0.150 183 G C -1.345 173.341 174.900 -0.356 0.000 1.744 183 G CA 0.353 45.308 45.100 -0.242 0.000 0.973 183 G HN 0.562 nan 8.290 nan 0.000 0.397 184 P HA 0.144 nan 4.420 nan 0.000 0.261 184 P C -0.864 176.135 177.300 -0.502 0.000 1.183 184 P CA 0.540 63.322 63.100 -0.530 0.000 0.761 184 P CB 0.674 32.023 31.700 -0.585 0.000 0.785 185 D N 3.851 124.017 120.400 -0.389 0.000 2.389 185 D HA 0.108 4.748 4.640 0.000 0.000 0.256 185 D C 0.948 177.093 176.300 -0.259 0.000 1.239 185 D CA -0.329 53.524 54.000 -0.245 0.000 0.925 185 D CB 0.888 41.560 40.800 -0.213 0.000 1.145 185 D HN 0.141 nan 8.370 nan 0.000 0.542 186 L N 1.859 123.038 121.223 -0.073 0.000 2.083 186 L HA -0.143 4.197 4.340 0.000 0.000 0.209 186 L C 2.263 179.128 176.870 -0.010 0.000 1.083 186 L CA 1.150 55.992 54.840 0.002 0.000 0.752 186 L CB -0.453 41.674 42.059 0.113 0.000 0.899 186 L HN 0.368 nan 8.230 nan 0.000 0.433 187 T N -0.542 114.000 114.554 -0.021 0.000 2.708 187 T HA -0.167 4.183 4.350 0.000 0.000 0.266 187 T C 1.986 176.668 174.700 -0.032 0.000 1.037 187 T CA 1.341 63.432 62.100 -0.014 0.000 1.146 187 T CB -0.147 68.713 68.868 -0.013 0.000 0.865 187 T HN 0.321 nan 8.240 nan 0.000 0.435 188 R N 0.336 120.791 120.500 -0.074 0.000 2.246 188 R HA 0.305 4.645 4.340 0.000 0.000 0.199 188 R C 1.405 177.647 176.300 -0.097 0.000 0.984 188 R CA 0.426 56.480 56.100 -0.076 0.000 1.015 188 R CB 0.216 30.464 30.300 -0.088 0.000 0.930 188 R HN 0.425 nan 8.270 nan 0.000 0.475 189 G N 1.758 110.447 108.800 -0.184 0.000 2.289 189 G HA2 -0.195 3.765 3.960 0.000 0.000 0.280 189 G HA3 -0.195 3.765 3.960 0.000 0.000 0.280 189 G C -0.280 174.395 174.900 -0.375 0.000 1.089 189 G CA -0.338 44.629 45.100 -0.222 0.000 0.939 189 G HN 0.106 nan 8.290 nan 0.000 0.499 190 I N 0.676 120.876 120.570 -0.616 0.000 2.328 190 I HA 0.496 4.666 4.170 0.000 0.000 0.287 190 I C -0.111 175.658 176.117 -0.579 0.000 1.012 190 I CA -1.330 59.736 61.300 -0.390 0.000 1.195 190 I CB 0.564 38.416 38.000 -0.248 0.000 1.350 190 I HN 0.147 nan 8.210 nan 0.000 0.464 191 Y N 6.063 126.343 120.300 -0.033 0.000 2.485 191 Y HA 0.522 5.072 4.550 0.000 0.000 0.345 191 Y C -2.189 173.694 175.900 -0.029 0.000 0.998 191 Y CA -2.945 55.136 58.100 -0.032 0.000 1.059 191 Y CB 1.013 39.467 38.460 -0.010 0.000 1.234 191 Y HN 0.404 nan 8.280 nan 0.000 0.461 192 P HA 0.037 nan 4.420 nan 0.000 0.267 192 P C -0.513 176.834 177.300 0.078 0.000 1.201 192 P CA 0.167 63.307 63.100 0.067 0.000 0.775 192 P CB 0.488 32.224 31.700 0.060 0.000 0.854 193 T N 1.205 115.792 114.554 0.055 0.000 2.867 193 T HA 0.668 5.018 4.350 0.000 0.000 0.282 193 T C -0.190 174.551 174.700 0.068 0.000 1.000 193 T CA -0.152 61.981 62.100 0.054 0.000 1.042 193 T CB 1.017 69.900 68.868 0.025 0.000 0.973 193 T HN 0.453 nan 8.240 nan 0.000 0.465 194 A N 1.991 124.860 122.820 0.083 0.000 2.569 194 A HA 0.909 5.229 4.320 0.000 0.000 0.290 194 A C -1.484 176.148 177.584 0.080 0.000 1.136 194 A CA -0.677 51.408 52.037 0.081 0.000 0.710 194 A CB 1.664 20.707 19.000 0.071 0.000 1.303 194 A HN 0.659 nan 8.150 nan 0.000 0.413 195 V N 0.805 120.754 119.914 0.058 0.000 2.817 195 V HA 0.609 4.729 4.120 0.000 0.000 0.303 195 V C -0.329 175.802 176.094 0.062 0.000 1.151 195 V CA -0.044 62.258 62.300 0.003 0.000 0.929 195 V CB 2.222 34.004 31.823 -0.068 0.000 1.030 195 V HN 1.339 nan 8.190 nan 0.000 0.427 196 T N 2.635 117.227 114.554 0.063 0.000 2.885 196 T HA 0.884 5.234 4.350 0.000 0.000 0.285 196 T C -0.756 174.012 174.700 0.113 0.000 1.019 196 T CA -0.667 61.520 62.100 0.144 0.000 1.010 196 T CB 1.982 70.954 68.868 0.174 0.000 1.022 196 T HN 0.411 nan 8.240 nan 0.000 0.466 197 I N 1.635 122.301 120.570 0.159 0.000 2.478 197 I HA 0.553 4.723 4.170 0.000 0.000 0.287 197 I C -0.005 176.207 176.117 0.158 0.000 1.042 197 I CA -0.551 60.828 61.300 0.131 0.000 1.067 197 I CB 2.314 40.412 38.000 0.164 0.000 1.233 197 I HN 0.840 nan 8.210 nan 0.000 0.431 198 T N 2.290 116.866 114.554 0.037 0.000 2.696 198 T HA 0.142 4.492 4.350 0.000 0.000 0.291 198 T C 0.529 174.839 174.700 -0.651 0.000 1.095 198 T CA -0.260 61.766 62.100 -0.123 0.000 1.026 198 T CB 1.903 70.786 68.868 0.026 0.000 1.390 198 T HN 0.692 nan 8.240 nan 0.000 0.513 199 Q N -0.062 119.167 119.800 -0.952 0.000 2.325 199 Q HA -0.161 4.179 4.340 0.000 0.000 0.211 199 Q C 1.794 177.682 176.000 -0.187 0.000 0.988 199 Q CA 1.969 57.294 55.803 -0.796 0.000 0.887 199 Q CB -0.410 28.130 28.738 -0.330 0.000 0.915 199 Q HN 0.672 nan 8.270 nan 0.000 0.440 200 A N -0.466 122.291 122.820 -0.105 0.000 2.072 200 A HA 0.339 4.659 4.320 0.000 0.000 0.216 200 A C 0.979 178.529 177.584 -0.056 0.000 1.156 200 A CA 1.211 53.232 52.037 -0.026 0.000 0.701 200 A CB -0.040 18.942 19.000 -0.030 0.000 0.816 200 A HN 0.564 nan 8.150 nan 0.000 0.458 201 G N -2.402 106.347 108.800 -0.085 0.000 2.316 201 G HA2 0.490 4.450 3.960 0.000 0.000 0.349 201 G HA3 0.490 4.450 3.960 0.000 0.000 0.349 201 G C -0.371 174.431 174.900 -0.163 0.000 1.274 201 G CA -0.329 44.570 45.100 -0.336 0.000 1.018 201 G HN 1.396 nan 8.290 nan 0.000 0.486 202 A N -0.760 121.945 122.820 -0.193 0.000 2.290 202 A HA 0.842 5.162 4.320 0.000 0.000 0.310 202 A C 0.052 177.569 177.584 -0.112 0.000 1.202 202 A CA 0.095 52.071 52.037 -0.102 0.000 0.837 202 A CB 0.990 19.936 19.000 -0.089 0.000 1.139 202 A HN 2.038 nan 8.150 nan 0.000 0.509 203 V N 2.320 122.180 119.914 -0.090 0.000 2.841 203 V HA 0.350 4.470 4.120 0.000 0.000 0.310 203 V C -0.454 175.583 176.094 -0.094 0.000 1.090 203 V CA -0.964 61.292 62.300 -0.074 0.000 0.930 203 V CB 1.629 33.445 31.823 -0.012 0.000 1.014 203 V HN 0.889 nan 8.190 nan 0.000 0.425 204 H N 1.841 120.917 119.070 0.010 0.000 2.848 204 H HA 0.338 4.894 4.556 0.000 0.000 0.317 204 H C -0.142 175.190 175.328 0.007 0.000 1.046 204 H CA 0.096 56.149 56.048 0.008 0.000 1.470 204 H CB 1.833 31.591 29.762 -0.006 0.000 1.483 204 H HN 0.466 nan 8.280 nan 0.000 0.548 205 V N 3.820 123.805 119.914 0.118 0.000 2.715 205 V HA -0.036 4.084 4.120 0.000 0.000 0.299 205 V C 0.792 176.921 176.094 0.060 0.000 1.054 205 V CA -0.258 62.084 62.300 0.070 0.000 1.077 205 V CB 1.180 33.034 31.823 0.052 0.000 0.972 205 V HN 0.863 nan 8.190 nan 0.000 0.484 206 S N 2.466 118.182 115.700 0.026 0.000 2.601 206 S HA 0.191 4.661 4.470 0.000 0.000 0.271 206 S C 0.984 175.569 174.600 -0.026 0.000 1.305 206 S CA -0.187 58.013 58.200 0.001 0.000 1.022 206 S CB 1.078 64.272 63.200 -0.011 0.000 0.940 206 S HN 0.834 nan 8.310 nan 0.000 0.525 207 E N 1.218 121.393 120.200 -0.042 0.000 2.160 207 E HA -0.229 4.121 4.350 0.000 0.000 0.195 207 E C 1.593 178.095 176.600 -0.163 0.000 0.991 207 E CA 1.586 57.935 56.400 -0.085 0.000 0.810 207 E CB -0.091 29.566 29.700 -0.071 0.000 0.742 207 E HN 0.842 nan 8.360 nan 0.000 0.466 208 E N -0.385 119.744 120.200 -0.119 0.000 2.017 208 E HA -0.166 4.184 4.350 0.000 0.000 0.193 208 E C 2.156 178.686 176.600 -0.117 0.000 0.997 208 E CA 1.821 58.145 56.400 -0.128 0.000 0.804 208 E CB -0.176 29.478 29.700 -0.077 0.000 0.757 208 E HN 0.288 nan 8.360 nan 0.000 0.448 209 T N 0.777 115.289 114.554 -0.071 0.000 2.778 209 T HA -0.169 4.181 4.350 0.000 0.000 0.269 209 T C 1.928 176.597 174.700 -0.051 0.000 1.050 209 T CA 1.749 63.820 62.100 -0.048 0.000 1.137 209 T CB -0.389 68.465 68.868 -0.024 0.000 0.860 209 T HN 0.191 nan 8.240 nan 0.000 0.468 210 T N 2.077 116.589 114.554 -0.070 0.000 2.668 210 T HA -0.094 4.256 4.350 0.000 0.000 0.258 210 T C 2.546 177.189 174.700 -0.095 0.000 1.051 210 T CA 1.565 63.638 62.100 -0.044 0.000 1.155 210 T CB -0.632 68.227 68.868 -0.016 0.000 0.864 210 T HN 0.614 nan 8.240 nan 0.000 0.413 211 S N 1.779 117.253 115.700 -0.377 0.000 2.387 211 S HA -0.198 4.272 4.470 0.000 0.000 0.230 211 S C 1.980 176.469 174.600 -0.184 0.000 1.035 211 S CA 1.163 58.972 58.200 -0.651 0.000 1.014 211 S CB -0.504 61.923 63.200 -1.288 0.000 0.836 211 S HN 0.305 nan 8.310 nan 0.000 0.466 212 E N 1.501 121.617 120.200 -0.141 0.000 2.017 212 E HA -0.024 4.326 4.350 0.000 0.000 0.193 212 E C 2.119 178.715 176.600 -0.008 0.000 0.997 212 E CA 1.251 57.617 56.400 -0.058 0.000 0.804 212 E CB -0.554 29.113 29.700 -0.056 0.000 0.757 212 E HN 0.583 nan 8.360 nan 0.000 0.448 213 L N 0.430 121.651 121.223 -0.002 0.000 2.189 213 L HA -0.234 4.106 4.340 0.000 0.000 0.214 213 L C 2.455 179.367 176.870 0.071 0.000 1.097 213 L CA 1.060 55.915 54.840 0.025 0.000 0.764 213 L CB -0.341 41.733 42.059 0.024 0.000 0.900 213 L HN 0.117 nan 8.230 nan 0.000 0.436 214 A N 0.154 123.045 122.820 0.118 0.000 1.855 214 A HA -0.199 4.121 4.320 0.000 0.000 0.215 214 A C 2.319 180.011 177.584 0.179 0.000 1.191 214 A CA 1.408 53.586 52.037 0.234 0.000 0.613 214 A CB -0.410 18.818 19.000 0.380 0.000 0.829 214 A HN 0.345 nan 8.150 nan 0.000 0.442 215 R N -0.869 119.710 120.500 0.133 0.000 2.081 215 R HA -0.119 4.221 4.340 0.000 0.000 0.235 215 R C 2.497 178.813 176.300 0.026 0.000 1.131 215 R CA 1.408 57.556 56.100 0.081 0.000 0.960 215 R CB -0.410 29.930 30.300 0.066 0.000 0.856 215 R HN 0.560 nan 8.270 nan 0.000 0.436 216 R N 1.399 121.911 120.500 0.019 0.000 2.105 216 R HA -0.131 4.209 4.340 0.000 0.000 0.239 216 R C 2.169 178.457 176.300 -0.021 0.000 1.135 216 R CA 1.432 57.531 56.100 -0.002 0.000 0.967 216 R CB -0.250 30.049 30.300 -0.001 0.000 0.861 216 R HN 0.209 nan 8.270 nan 0.000 0.442 217 I N 1.005 121.563 120.570 -0.020 0.000 2.226 217 I HA -0.173 3.997 4.170 0.000 0.000 0.245 217 I C 0.694 176.730 176.117 -0.135 0.000 1.100 217 I CA 0.545 61.806 61.300 -0.066 0.000 1.374 217 I CB -0.176 37.791 38.000 -0.055 0.000 1.057 217 I HN -0.103 nan 8.210 nan 0.000 0.413 218 V N 3.129 122.946 119.914 -0.161 0.000 2.442 218 V HA 0.122 4.242 4.120 0.000 0.000 0.272 218 V C 0.928 176.960 176.094 -0.104 0.000 0.989 218 V CA 0.163 62.353 62.300 -0.182 0.000 1.123 218 V CB -1.772 29.975 31.823 -0.127 0.000 1.008 218 V HN 0.539 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.757 122.820 -0.105 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 219 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486