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 1q5q_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEKVYVTDEY 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 SELARRIVAE RTEQ 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2 T N 2.465 117.049 114.554 0.050 0.000 3.071 2 T HA 0.665 5.015 4.350 -0.000 0.000 0.311 2 T C -0.994 173.743 174.700 0.062 0.000 1.042 2 T CA -0.475 61.659 62.100 0.057 0.000 1.028 2 T CB 0.817 69.723 68.868 0.063 0.000 1.068 2 T HN 0.486 nan 8.240 nan 0.000 0.451 3 I N 2.666 123.276 120.570 0.066 0.000 2.498 3 I HA 0.677 4.847 4.170 -0.000 0.000 0.290 3 I C -0.642 175.526 176.117 0.085 0.000 1.032 3 I CA -1.085 60.264 61.300 0.082 0.000 1.073 3 I CB 2.117 40.175 38.000 0.096 0.000 1.251 3 I HN 0.323 nan 8.210 nan 0.000 0.426 4 V N 5.654 125.626 119.914 0.097 0.000 2.864 4 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 4 V C -0.886 175.291 176.094 0.139 0.000 1.073 4 V CA -0.298 62.067 62.300 0.108 0.000 0.956 4 V CB 1.964 33.843 31.823 0.093 0.000 1.023 4 V HN 0.806 nan 8.190 nan 0.000 0.435 5 A N 5.915 128.835 122.820 0.168 0.000 2.374 5 A HA 0.903 5.223 4.320 -0.000 0.000 0.305 5 A C -1.718 175.981 177.584 0.191 0.000 1.053 5 A CA -0.473 51.672 52.037 0.180 0.000 0.726 5 A CB 1.437 20.549 19.000 0.187 0.000 1.229 5 A HN 0.772 nan 8.150 nan 0.000 0.431 6 L N 0.983 122.334 121.223 0.213 0.000 2.408 6 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 6 L C 0.334 177.404 176.870 0.334 0.000 0.986 6 L CA 0.012 55.012 54.840 0.267 0.000 0.820 6 L CB 2.527 44.781 42.059 0.324 0.000 1.303 6 L HN 0.693 nan 8.230 nan 0.000 0.411 7 T N 2.159 116.912 114.554 0.332 0.000 2.875 7 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 7 T C -1.200 173.766 174.700 0.442 0.000 0.995 7 T CA -0.068 62.196 62.100 0.274 0.000 1.060 7 T CB 0.565 69.530 68.868 0.162 0.000 0.967 7 T HN 0.480 nan 8.240 nan 0.000 0.476 8 Y N 0.609 121.006 120.300 0.161 0.000 2.705 8 Y HA 0.612 5.162 4.550 -0.000 0.000 0.332 8 Y C 0.912 176.863 175.900 0.085 0.000 1.221 8 Y CA -1.426 56.744 58.100 0.117 0.000 1.059 8 Y CB 0.533 39.052 38.460 0.097 0.000 1.298 8 Y HN 0.361 nan 8.280 nan 0.000 0.459 9 K N 1.124 121.654 120.400 0.217 0.000 2.013 9 K HA -0.160 4.160 4.320 -0.000 0.000 0.225 9 K C 1.966 178.580 176.600 0.023 0.000 1.056 9 K CA 2.939 59.293 56.287 0.112 0.000 0.971 9 K CB -1.160 31.430 32.500 0.150 0.000 0.731 9 K HN 1.049 nan 8.250 nan 0.000 0.450 10 G N -1.758 107.085 108.800 0.072 0.000 2.480 10 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 10 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 10 G C 0.962 175.775 174.900 -0.145 0.000 1.200 10 G CA 1.343 46.445 45.100 0.003 0.000 0.782 10 G HN 0.692 nan 8.290 nan 0.000 0.554 11 G N -1.676 106.683 108.800 -0.734 0.000 3.206 11 G HA2 0.514 4.474 3.960 -0.000 0.000 0.146 11 G HA3 0.514 4.474 3.960 -0.000 0.000 0.146 11 G C -1.140 173.352 174.900 -0.680 0.000 1.214 11 G CA 0.505 45.340 45.100 -0.442 0.000 1.297 11 G HN 1.048 nan 8.290 nan 0.000 0.659 12 V N -0.927 118.816 119.914 -0.284 0.000 3.130 12 V HA 0.918 5.038 4.120 -0.000 0.000 0.310 12 V C -0.709 175.541 176.094 0.260 0.000 1.158 12 V CA -0.840 61.467 62.300 0.011 0.000 1.029 12 V CB 1.243 33.086 31.823 0.033 0.000 1.057 12 V HN 1.536 nan 8.190 nan 0.000 0.436 13 L N 0.096 121.506 121.223 0.312 0.000 2.409 13 L HA 0.923 5.263 4.340 -0.000 0.000 0.255 13 L C -1.334 175.648 176.870 0.186 0.000 1.027 13 L CA -0.777 54.217 54.840 0.255 0.000 0.834 13 L CB 2.119 44.340 42.059 0.268 0.000 1.426 13 L HN 0.699 nan 8.230 nan 0.000 0.411 14 L N 1.117 122.429 121.223 0.147 0.000 2.422 14 L HA 0.975 5.315 4.340 -0.000 0.000 0.264 14 L C -0.836 176.099 176.870 0.109 0.000 0.984 14 L CA -0.705 54.215 54.840 0.134 0.000 0.819 14 L CB 2.132 44.272 42.059 0.134 0.000 1.330 14 L HN 1.076 nan 8.230 nan 0.000 0.410 15 A N 1.875 124.757 122.820 0.104 0.000 2.486 15 A HA 0.924 5.244 4.320 -0.000 0.000 0.300 15 A C -0.754 176.880 177.584 0.083 0.000 1.048 15 A CA -0.239 51.850 52.037 0.087 0.000 0.696 15 A CB 2.007 21.057 19.000 0.083 0.000 1.278 15 A HN 0.747 nan 8.150 nan 0.000 0.405 16 G N 0.997 109.840 108.800 0.071 0.000 2.660 16 G HA2 0.597 4.557 3.960 -0.000 0.000 0.294 16 G HA3 0.597 4.557 3.960 -0.000 0.000 0.294 16 G C -1.012 173.921 174.900 0.056 0.000 1.369 16 G CA -0.296 44.843 45.100 0.065 0.000 0.912 16 G HN 0.892 nan 8.290 nan 0.000 0.479 17 D N -0.438 119.992 120.400 0.049 0.000 2.414 17 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 17 D C 0.097 176.413 176.300 0.027 0.000 1.252 17 D CA -0.510 53.512 54.000 0.037 0.000 0.999 17 D CB 1.385 42.200 40.800 0.025 0.000 1.093 17 D HN 0.238 nan 8.370 nan 0.000 0.515 18 R N -0.642 119.865 120.500 0.013 0.000 2.437 18 R HA 0.142 4.482 4.340 -0.000 0.000 0.257 18 R C 0.697 176.996 176.300 -0.001 0.000 0.927 18 R CA -0.405 55.697 56.100 0.004 0.000 1.078 18 R CB -0.120 30.173 30.300 -0.010 0.000 1.161 18 R HN 0.484 nan 8.270 nan 0.000 0.529 19 R N 1.016 121.516 120.500 -0.001 0.000 2.459 19 R HA 0.531 4.871 4.340 -0.000 0.000 0.281 19 R C -1.097 175.206 176.300 0.005 0.000 1.050 19 R CA -0.059 56.038 56.100 -0.005 0.000 1.055 19 R CB 0.992 31.284 30.300 -0.014 0.000 1.045 19 R HN 0.040 nan 8.270 nan 0.000 0.495 20 A N 2.362 125.184 122.820 0.003 0.000 2.398 20 A HA 0.489 4.809 4.320 -0.000 0.000 0.301 20 A C -0.950 176.635 177.584 0.003 0.000 1.041 20 A CA -0.688 51.354 52.037 0.008 0.000 0.711 20 A CB 1.673 20.680 19.000 0.012 0.000 1.240 20 A HN 0.820 nan 8.150 nan 0.000 0.420 21 T N -0.506 114.050 114.554 0.004 0.000 2.907 21 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 21 T C -0.564 174.138 174.700 0.003 0.000 1.043 21 T CA -0.600 61.500 62.100 0.001 0.000 1.003 21 T CB 1.805 70.672 68.868 -0.001 0.000 1.084 21 T HN 0.631 nan 8.240 nan 0.000 0.483 22 Q N 1.222 121.023 119.800 0.001 0.000 2.607 22 Q HA 0.488 4.828 4.340 -0.000 0.000 0.247 22 Q C 0.791 176.792 176.000 0.001 0.000 1.033 22 Q CA 0.240 56.044 55.803 0.002 0.000 0.769 22 Q CB -0.109 28.630 28.738 0.002 0.000 1.169 22 Q HN 1.324 nan 8.270 nan 0.000 0.508 23 G N 3.361 112.162 108.800 0.002 0.000 2.536 23 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.277 23 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.277 23 G C 0.490 175.390 174.900 -0.001 0.000 1.155 23 G CA 0.350 45.451 45.100 0.002 0.000 0.960 23 G HN 0.707 nan 8.290 nan 0.000 0.544 24 N N 0.986 119.684 118.700 -0.003 0.000 2.409 24 N HA 0.102 4.842 4.740 -0.000 0.000 0.174 24 N C 1.340 176.846 175.510 -0.008 0.000 1.037 24 N CA 0.508 53.554 53.050 -0.006 0.000 0.898 24 N CB -0.063 38.420 38.487 -0.006 0.000 1.010 24 N HN 0.658 nan 8.380 nan 0.000 0.445 25 L N 1.682 122.902 121.223 -0.006 0.000 2.453 25 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 25 L C 0.470 177.335 176.870 -0.008 0.000 1.182 25 L CA -0.206 54.630 54.840 -0.007 0.000 0.858 25 L CB 0.709 42.765 42.059 -0.005 0.000 1.120 25 L HN -0.007 nan 8.230 nan 0.000 0.474 26 I N 2.548 123.112 120.570 -0.011 0.000 2.352 26 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 26 I C 0.937 177.048 176.117 -0.009 0.000 1.036 26 I CA 0.241 61.534 61.300 -0.012 0.000 1.336 26 I CB 1.578 39.568 38.000 -0.017 0.000 1.407 26 I HN 0.799 nan 8.210 nan 0.000 0.497 27 A N 4.226 127.043 122.820 -0.005 0.000 2.197 27 A HA 0.284 4.604 4.320 -0.000 0.000 0.210 27 A C 0.754 178.337 177.584 -0.002 0.000 1.180 27 A CA 0.209 52.244 52.037 -0.003 0.000 0.846 27 A CB 0.396 19.397 19.000 0.001 0.000 0.884 27 A HN 0.591 nan 8.150 nan 0.000 0.487 28 S N -1.621 114.076 115.700 -0.004 0.000 2.537 28 S HA 0.555 5.025 4.470 -0.000 0.000 0.271 28 S C -0.259 174.334 174.600 -0.011 0.000 1.148 28 S CA -0.640 57.557 58.200 -0.004 0.000 0.868 28 S CB 1.051 64.254 63.200 0.004 0.000 1.115 28 S HN 0.324 nan 8.310 nan 0.000 0.461 29 R N 0.884 121.374 120.500 -0.017 0.000 2.509 29 R HA 0.233 4.573 4.340 -0.000 0.000 0.297 29 R C -0.639 175.642 176.300 -0.032 0.000 0.951 29 R CA 0.205 56.288 56.100 -0.029 0.000 1.103 29 R CB 0.353 30.630 30.300 -0.039 0.000 1.283 29 R HN 0.630 nan 8.270 nan 0.000 0.534 30 D N -0.253 120.136 120.400 -0.019 0.000 2.819 30 D HA 0.061 4.701 4.640 -0.000 0.000 0.326 30 D C -0.202 176.096 176.300 -0.004 0.000 1.408 30 D CA -0.382 53.608 54.000 -0.017 0.000 0.811 30 D CB 0.061 40.849 40.800 -0.019 0.000 1.148 30 D HN -0.248 nan 8.370 nan 0.000 0.457 31 V N 0.870 120.787 119.914 0.005 0.000 2.655 31 V HA 0.078 4.198 4.120 -0.000 0.000 0.300 31 V C 0.777 176.878 176.094 0.012 0.000 1.044 31 V CA 0.076 62.390 62.300 0.023 0.000 1.095 31 V CB 0.964 32.808 31.823 0.036 0.000 0.952 31 V HN 0.182 nan 8.190 nan 0.000 0.485 32 E N 4.500 124.706 120.200 0.010 0.000 2.115 32 E HA 0.279 4.629 4.350 -0.000 0.000 0.282 32 E C 0.092 176.662 176.600 -0.051 0.000 0.987 32 E CA -0.291 56.054 56.400 -0.092 0.000 0.797 32 E CB 1.411 30.994 29.700 -0.195 0.000 1.086 32 E HN 0.576 nan 8.360 nan 0.000 0.397 33 K N 0.553 120.930 120.400 -0.039 0.000 2.374 33 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 33 K C 0.528 177.195 176.600 0.112 0.000 1.040 33 K CA 0.086 56.438 56.287 0.110 0.000 1.085 33 K CB 0.943 33.502 32.500 0.098 0.000 0.873 33 K HN 0.246 nan 8.250 nan 0.000 0.539 34 V N -0.868 118.979 119.914 -0.111 0.000 2.448 34 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 34 V C -1.247 174.737 176.094 -0.184 0.000 1.025 34 V CA -0.953 61.344 62.300 -0.006 0.000 0.859 34 V CB 0.366 32.208 31.823 0.032 0.000 0.988 34 V HN -0.010 nan 8.190 nan 0.000 0.431 35 Y N 2.249 122.633 120.300 0.140 0.000 2.462 35 Y HA 0.665 5.215 4.550 0.000 0.000 0.346 35 Y C 0.152 176.128 175.900 0.128 0.000 0.976 35 Y CA -1.173 57.023 58.100 0.160 0.000 1.044 35 Y CB 2.304 40.848 38.460 0.139 0.000 1.230 35 Y HN 0.558 nan 8.280 nan 0.000 0.455 36 V N 2.573 122.624 119.914 0.229 0.000 2.470 36 V HA 0.054 4.174 4.120 -0.000 0.000 0.276 36 V C 0.787 176.983 176.094 0.169 0.000 1.040 36 V CA 0.517 62.879 62.300 0.102 0.000 1.008 36 V CB 0.767 32.572 31.823 -0.029 0.000 0.990 36 V HN 1.076 nan 8.190 nan 0.000 0.477 37 T N 0.125 114.781 114.554 0.170 0.000 3.057 37 T HA 0.157 4.507 4.350 -0.000 0.000 0.254 37 T C 0.252 174.966 174.700 0.024 0.000 1.094 37 T CA 0.498 62.679 62.100 0.135 0.000 1.088 37 T CB -0.008 69.018 68.868 0.263 0.000 0.934 37 T HN 0.824 nan 8.240 nan 0.000 0.497 38 D N -1.092 119.339 120.400 0.051 0.000 2.913 38 D HA 0.035 4.675 4.640 -0.000 0.000 0.293 38 D C 0.378 176.695 176.300 0.029 0.000 1.238 38 D CA -0.603 53.418 54.000 0.036 0.000 0.738 38 D CB 0.267 41.085 40.800 0.030 0.000 1.254 38 D HN -0.215 nan 8.370 nan 0.000 0.429 39 E N -0.507 119.701 120.200 0.015 0.000 2.200 39 E HA -0.224 4.126 4.350 -0.000 0.000 0.211 39 E C 0.271 176.635 176.600 -0.394 0.000 1.048 39 E CA 1.940 58.247 56.400 -0.154 0.000 0.851 39 E CB -0.256 29.438 29.700 -0.010 0.000 0.747 39 E HN 0.538 nan 8.360 nan 0.000 0.462 40 Y N -0.828 119.516 120.300 0.073 0.000 2.713 40 Y HA 0.215 4.765 4.550 -0.000 0.000 0.269 40 Y C 0.116 176.105 175.900 0.149 0.000 1.106 40 Y CA -0.293 57.869 58.100 0.104 0.000 1.174 40 Y CB 0.671 39.213 38.460 0.138 0.000 1.186 40 Y HN -0.107 nan 8.280 nan 0.000 0.555 41 S N -0.187 115.646 115.700 0.221 0.000 2.565 41 S HA 0.951 5.421 4.470 -0.000 0.000 0.269 41 S C -1.013 173.714 174.600 0.212 0.000 1.153 41 S CA -0.470 57.894 58.200 0.272 0.000 0.835 41 S CB 2.000 65.433 63.200 0.388 0.000 1.122 41 S HN 0.294 nan 8.310 nan 0.000 0.462 42 A N 0.566 123.533 122.820 0.244 0.000 2.587 42 A HA 1.028 5.348 4.320 -0.000 0.000 0.293 42 A C -0.762 176.975 177.584 0.255 0.000 1.087 42 A CA -0.527 51.640 52.037 0.218 0.000 0.692 42 A CB 1.176 20.260 19.000 0.140 0.000 1.291 42 A HN 2.251 nan 8.150 nan 0.000 0.407 43 A N -0.144 122.828 122.820 0.253 0.000 2.486 43 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 43 A C -0.097 177.619 177.584 0.220 0.000 1.048 43 A CA 0.004 52.168 52.037 0.211 0.000 0.696 43 A CB 1.547 20.640 19.000 0.154 0.000 1.278 43 A HN 2.171 nan 8.150 nan 0.000 0.405 44 G N 0.221 109.125 108.800 0.173 0.000 2.420 44 G HA2 0.701 4.661 3.960 -0.000 0.000 0.331 44 G HA3 0.701 4.661 3.960 -0.000 0.000 0.331 44 G C -0.884 174.093 174.900 0.129 0.000 1.168 44 G CA -0.523 44.681 45.100 0.174 0.000 0.936 44 G HN 1.163 nan 8.290 nan 0.000 0.479 45 I N -0.638 120.012 120.570 0.135 0.000 2.582 45 I HA 0.826 4.996 4.170 -0.000 0.000 0.292 45 I C 0.005 176.167 176.117 0.076 0.000 1.066 45 I CA -1.918 59.428 61.300 0.078 0.000 1.053 45 I CB 1.871 39.897 38.000 0.044 0.000 1.241 45 I HN 0.650 nan 8.210 nan 0.000 0.421 46 A N 3.317 126.169 122.820 0.054 0.000 2.365 46 A HA 1.060 5.380 4.320 -0.000 0.000 0.318 46 A C 0.136 177.740 177.584 0.033 0.000 1.091 46 A CA -0.070 51.997 52.037 0.049 0.000 0.763 46 A CB 0.980 20.011 19.000 0.052 0.000 1.248 46 A HN 2.145 nan 8.150 nan 0.000 0.442 47 G N -0.292 108.526 108.800 0.030 0.000 2.384 47 G HA2 0.291 4.251 3.960 -0.000 0.000 0.668 47 G HA3 0.291 4.251 3.960 -0.000 0.000 0.668 47 G C -0.185 174.725 174.900 0.018 0.000 1.280 47 G CA -0.357 44.756 45.100 0.021 0.000 0.992 47 G HN 1.535 nan 8.290 nan 0.000 0.512 48 T N 1.424 115.985 114.554 0.011 0.000 2.393 48 T HA 0.263 4.613 4.350 -0.000 0.000 0.225 48 T C 1.971 176.676 174.700 0.009 0.000 1.123 48 T CA 1.410 63.515 62.100 0.009 0.000 1.701 48 T CB 0.034 68.904 68.868 0.003 0.000 1.100 48 T HN 1.946 nan 8.240 nan 0.000 0.472 49 A N 4.220 127.051 122.820 0.017 0.000 1.958 49 A HA -0.066 4.254 4.320 -0.000 0.000 0.221 49 A C 2.539 180.130 177.584 0.012 0.000 1.178 49 A CA 2.038 54.089 52.037 0.024 0.000 0.642 49 A CB -1.234 17.786 19.000 0.033 0.000 0.816 49 A HN 0.861 nan 8.150 nan 0.000 0.453 50 G N 0.172 108.977 108.800 0.007 0.000 2.553 50 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 50 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 50 G C 1.528 176.422 174.900 -0.010 0.000 1.195 50 G CA 1.361 46.462 45.100 0.001 0.000 0.779 50 G HN 0.519 nan 8.290 nan 0.000 0.577 51 I N 1.287 121.849 120.570 -0.013 0.000 2.233 51 I HA -0.092 4.078 4.170 -0.000 0.000 0.243 51 I C 3.362 179.456 176.117 -0.037 0.000 1.093 51 I CA 0.869 62.155 61.300 -0.023 0.000 1.380 51 I CB -0.479 37.508 38.000 -0.021 0.000 1.067 51 I HN 0.260 nan 8.210 nan 0.000 0.413 52 A N 1.649 124.451 122.820 -0.031 0.000 1.873 52 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 52 A C 2.315 179.850 177.584 -0.082 0.000 1.193 52 A CA 1.922 53.932 52.037 -0.044 0.000 0.629 52 A CB -1.044 17.949 19.000 -0.011 0.000 0.826 52 A HN 0.400 nan 8.150 nan 0.000 0.447 53 I N -0.674 119.853 120.570 -0.072 0.000 2.226 53 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 53 I C 2.364 178.368 176.117 -0.189 0.000 1.100 53 I CA 1.375 62.580 61.300 -0.158 0.000 1.374 53 I CB -0.410 37.562 38.000 -0.046 0.000 1.057 53 I HN 0.304 nan 8.210 nan 0.000 0.413 54 E N 0.431 120.571 120.200 -0.101 0.000 2.274 54 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 54 E C 2.026 178.580 176.600 -0.077 0.000 0.996 54 E CA 0.745 57.096 56.400 -0.081 0.000 0.840 54 E CB -0.128 29.545 29.700 -0.045 0.000 0.772 54 E HN 0.329 nan 8.360 nan 0.000 0.491 55 L N 0.436 121.609 121.223 -0.082 0.000 2.027 55 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 55 L C 2.266 179.103 176.870 -0.056 0.000 1.074 55 L CA 1.317 56.116 54.840 -0.068 0.000 0.745 55 L CB -0.768 41.240 42.059 -0.085 0.000 0.898 55 L HN -0.040 nan 8.230 nan 0.000 0.433 56 V N -0.029 119.818 119.914 -0.112 0.000 2.626 56 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 56 V C 2.822 178.899 176.094 -0.027 0.000 1.067 56 V CA 1.886 64.143 62.300 -0.071 0.000 1.081 56 V CB -0.468 31.239 31.823 -0.193 0.000 0.686 56 V HN 0.654 nan 8.190 nan 0.000 0.468 57 R N -0.726 119.703 120.500 -0.118 0.000 2.073 57 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 57 R C 2.185 178.484 176.300 -0.002 0.000 1.120 57 R CA 1.935 57.991 56.100 -0.074 0.000 0.967 57 R CB -0.355 29.889 30.300 -0.095 0.000 0.862 57 R HN 0.497 nan 8.270 nan 0.000 0.436 58 L N 0.412 121.641 121.223 0.009 0.000 2.093 58 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 58 L C 1.910 178.827 176.870 0.078 0.000 1.085 58 L CA 1.539 56.395 54.840 0.026 0.000 0.755 58 L CB -0.750 41.318 42.059 0.014 0.000 0.904 58 L HN 0.187 nan 8.230 nan 0.000 0.435 59 F N 0.498 120.413 119.950 -0.058 0.000 2.095 59 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 59 F C 2.320 178.114 175.800 -0.010 0.000 1.104 59 F CA 1.569 59.542 58.000 -0.045 0.000 1.232 59 F CB -0.923 38.038 39.000 -0.065 0.000 0.987 59 F HN 0.148 nan 8.300 nan 0.000 0.475 60 A N -0.080 122.698 122.820 -0.068 0.000 1.883 60 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 60 A C 2.391 179.913 177.584 -0.104 0.000 1.186 60 A CA 2.179 54.131 52.037 -0.141 0.000 0.624 60 A CB -1.457 17.542 19.000 -0.001 0.000 0.822 60 A HN 0.287 nan 8.150 nan 0.000 0.444 61 V N -0.072 119.819 119.914 -0.037 0.000 2.287 61 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 61 V C 2.540 178.637 176.094 0.006 0.000 1.053 61 V CA 2.418 64.716 62.300 -0.004 0.000 1.027 61 V CB -0.713 31.111 31.823 0.002 0.000 0.646 61 V HN 0.760 nan 8.190 nan 0.000 0.447 62 E N -0.236 119.946 120.200 -0.030 0.000 2.118 62 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 62 E C 2.231 178.837 176.600 0.011 0.000 0.992 62 E CA 1.317 57.716 56.400 -0.001 0.000 0.804 62 E CB -0.105 29.594 29.700 -0.003 0.000 0.741 62 E HN 0.560 nan 8.360 nan 0.000 0.458 63 L N 0.375 121.506 121.223 -0.152 0.000 2.056 63 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 63 L C 2.623 179.506 176.870 0.022 0.000 1.078 63 L CA 1.283 56.039 54.840 -0.140 0.000 0.749 63 L CB -0.354 41.506 42.059 -0.330 0.000 0.901 63 L HN 0.220 nan 8.230 nan 0.000 0.433 64 E N -0.988 119.224 120.200 0.020 0.000 2.152 64 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 64 E C 2.159 178.811 176.600 0.088 0.000 0.983 64 E CA 0.478 56.910 56.400 0.053 0.000 0.818 64 E CB 0.082 29.804 29.700 0.037 0.000 0.758 64 E HN 0.459 nan 8.360 nan 0.000 0.467 65 H N -0.569 118.518 119.070 0.028 0.000 2.357 65 H HA -0.173 4.383 4.556 0.000 0.000 0.301 65 H C 1.839 177.194 175.328 0.046 0.000 1.082 65 H CA 1.636 57.701 56.048 0.028 0.000 1.342 65 H CB -0.165 29.613 29.762 0.027 0.000 1.389 65 H HN 0.273 nan 8.280 nan 0.000 0.511 66 Y N 1.775 122.110 120.300 0.059 0.000 2.097 66 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 66 Y C 2.869 178.739 175.900 -0.050 0.000 1.152 66 Y CA 2.308 60.413 58.100 0.008 0.000 1.136 66 Y CB -0.294 38.180 38.460 0.022 0.000 0.975 66 Y HN 0.310 nan 8.280 nan 0.000 0.498 67 E N 0.138 120.420 120.200 0.137 0.000 2.085 67 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 67 E C 2.030 178.587 176.600 -0.072 0.000 0.994 67 E CA 1.596 58.026 56.400 0.050 0.000 0.801 67 E CB -0.089 29.663 29.700 0.087 0.000 0.743 67 E HN 0.503 nan 8.360 nan 0.000 0.453 68 K N 0.051 120.389 120.400 -0.103 0.000 2.148 68 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 68 K C 2.136 178.617 176.600 -0.199 0.000 1.050 68 K CA 0.839 57.046 56.287 -0.133 0.000 0.942 68 K CB 0.076 32.499 32.500 -0.128 0.000 0.724 68 K HN 0.233 nan 8.250 nan 0.000 0.446 69 I N 1.355 121.741 120.570 -0.307 0.000 2.277 69 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 69 I C 1.868 177.821 176.117 -0.274 0.000 1.094 69 I CA 1.383 62.497 61.300 -0.311 0.000 1.393 69 I CB -0.572 37.196 38.000 -0.388 0.000 1.078 69 I HN 0.154 nan 8.210 nan 0.000 0.417 70 E N 0.328 120.308 120.200 -0.368 0.000 2.385 70 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 70 E C 1.649 178.149 176.600 -0.167 0.000 1.013 70 E CA 0.781 56.989 56.400 -0.320 0.000 0.866 70 E CB 0.172 29.539 29.700 -0.555 0.000 0.832 70 E HN 0.531 nan 8.360 nan 0.000 0.500 71 G N 0.957 109.679 108.800 -0.130 0.000 2.184 71 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 71 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 71 G C 0.244 175.131 174.900 -0.022 0.000 0.975 71 G CA 0.582 45.644 45.100 -0.063 0.000 0.642 71 G HN 0.183 nan 8.290 nan 0.000 0.536 72 V N 1.959 121.868 119.914 -0.008 0.000 2.808 72 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 72 V C -1.986 174.202 176.094 0.155 0.000 1.099 72 V CA -1.273 61.063 62.300 0.060 0.000 0.920 72 V CB 2.811 34.671 31.823 0.062 0.000 1.014 72 V HN 0.147 nan 8.190 nan 0.000 0.425 73 P HA 0.299 nan 4.420 nan 0.000 0.274 73 P C -0.475 176.923 177.300 0.163 0.000 1.246 73 P CA -0.301 62.903 63.100 0.174 0.000 0.795 73 P CB 1.249 33.018 31.700 0.115 0.000 1.006 74 L N 0.425 121.676 121.223 0.047 0.000 2.466 74 L HA 0.177 4.517 4.340 -0.000 0.000 0.257 74 L C 1.336 178.186 176.870 -0.033 0.000 1.189 74 L CA -0.095 54.664 54.840 -0.136 0.000 0.813 74 L CB 0.080 41.913 42.059 -0.376 0.000 1.118 74 L HN 0.383 nan 8.230 nan 0.000 0.471 75 T N 0.460 114.987 114.554 -0.045 0.000 2.860 75 T HA -0.014 4.336 4.350 -0.000 0.000 0.299 75 T C 0.753 175.478 174.700 0.043 0.000 1.045 75 T CA -0.196 61.913 62.100 0.015 0.000 1.071 75 T CB 0.531 69.400 68.868 0.000 0.000 0.985 75 T HN 0.419 nan 8.240 nan 0.000 0.537 76 F N 1.714 121.659 119.950 -0.010 0.000 2.095 76 F HA -0.117 4.410 4.527 0.000 0.000 0.298 76 F C 1.780 177.593 175.800 0.021 0.000 1.104 76 F CA 1.787 59.799 58.000 0.020 0.000 1.232 76 F CB -0.524 38.485 39.000 0.015 0.000 0.987 76 F HN 0.668 nan 8.300 nan 0.000 0.475 77 D N -0.255 120.089 120.400 -0.094 0.000 2.149 77 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 77 D C 2.474 178.658 176.300 -0.193 0.000 0.990 77 D CA 1.500 55.393 54.000 -0.179 0.000 0.839 77 D CB -0.692 40.077 40.800 -0.051 0.000 0.948 77 D HN 0.459 nan 8.370 nan 0.000 0.460 78 G N 0.609 109.322 108.800 -0.144 0.000 2.408 78 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 78 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 78 G C 1.441 176.251 174.900 -0.149 0.000 1.150 78 G CA 0.514 45.524 45.100 -0.149 0.000 0.776 78 G HN 0.214 nan 8.290 nan 0.000 0.542 79 K N 0.623 120.925 120.400 -0.164 0.000 2.097 79 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 79 K C 2.888 179.504 176.600 0.026 0.000 1.050 79 K CA 0.958 57.219 56.287 -0.042 0.000 0.938 79 K CB -0.175 32.313 32.500 -0.020 0.000 0.718 79 K HN 0.260 nan 8.250 nan 0.000 0.442 80 A N 1.705 124.387 122.820 -0.231 0.000 1.930 80 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 80 A C 1.952 179.528 177.584 -0.014 0.000 1.175 80 A CA 1.606 53.560 52.037 -0.138 0.000 0.627 80 A CB -0.503 18.299 19.000 -0.331 0.000 0.815 80 A HN 0.213 nan 8.150 nan 0.000 0.443 81 N N -0.394 118.265 118.700 -0.068 0.000 2.244 81 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 81 N C 1.836 177.344 175.510 -0.002 0.000 1.016 81 N CA 0.908 53.934 53.050 -0.040 0.000 0.866 81 N CB -0.253 38.195 38.487 -0.065 0.000 0.980 81 N HN 0.248 nan 8.380 nan 0.000 0.430 82 R N 0.331 120.848 120.500 0.027 0.000 2.092 82 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 82 R C 2.100 178.425 176.300 0.042 0.000 1.119 82 R CA 0.349 56.495 56.100 0.077 0.000 0.970 82 R CB -0.957 29.444 30.300 0.169 0.000 0.864 82 R HN 0.351 nan 8.270 nan 0.000 0.440 83 L N 0.288 121.463 121.223 -0.080 0.000 2.056 83 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 83 L C 2.276 178.954 176.870 -0.321 0.000 1.078 83 L CA 1.300 55.845 54.840 -0.491 0.000 0.749 83 L CB -0.422 41.080 42.059 -0.928 0.000 0.901 83 L HN 0.137 nan 8.230 nan 0.000 0.433 84 A N -1.105 121.686 122.820 -0.049 0.000 1.908 84 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 84 A C 2.480 180.054 177.584 -0.017 0.000 1.181 84 A CA 2.089 54.171 52.037 0.075 0.000 0.627 84 A CB -0.823 18.253 19.000 0.126 0.000 0.818 84 A HN 0.477 nan 8.150 nan 0.000 0.445 85 S N -0.877 114.808 115.700 -0.024 0.000 2.382 85 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 85 S C 2.081 176.659 174.600 -0.037 0.000 1.027 85 S CA 1.789 59.976 58.200 -0.021 0.000 0.991 85 S CB -0.447 62.748 63.200 -0.007 0.000 0.823 85 S HN 0.547 nan 8.310 nan 0.000 0.469 86 M N 0.326 119.886 119.600 -0.067 0.000 2.200 86 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 86 M C 2.089 178.333 176.300 -0.094 0.000 1.066 86 M CA 1.020 56.273 55.300 -0.077 0.000 1.127 86 M CB -0.389 32.151 32.600 -0.100 0.000 1.379 86 M HN 0.210 nan 8.290 nan 0.000 0.420 87 V N 0.164 120.002 119.914 -0.127 0.000 2.427 87 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 87 V C 2.373 178.442 176.094 -0.042 0.000 1.051 87 V CA 1.680 63.920 62.300 -0.101 0.000 1.048 87 V CB -0.765 30.992 31.823 -0.111 0.000 0.666 87 V HN 0.457 nan 8.190 nan 0.000 0.456 88 R N 0.443 120.926 120.500 -0.028 0.000 2.096 88 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 88 R C 2.154 178.445 176.300 -0.014 0.000 1.127 88 R CA 1.482 57.576 56.100 -0.011 0.000 0.968 88 R CB -0.575 29.720 30.300 -0.007 0.000 0.861 88 R HN 0.549 nan 8.270 nan 0.000 0.440 89 G N -0.525 108.262 108.800 -0.022 0.000 2.776 89 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.209 89 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.209 89 G C 0.888 175.776 174.900 -0.020 0.000 1.145 89 G CA 0.326 45.414 45.100 -0.019 0.000 0.791 89 G HN 0.347 nan 8.290 nan 0.000 0.530 90 N N -0.417 118.269 118.700 -0.023 0.000 2.184 90 N HA 0.186 4.926 4.740 -0.000 0.000 0.206 90 N C 1.779 177.281 175.510 -0.012 0.000 1.151 90 N CA -0.337 52.700 53.050 -0.021 0.000 0.878 90 N CB -0.048 38.420 38.487 -0.031 0.000 1.014 90 N HN 0.146 nan 8.380 nan 0.000 0.512 91 L N -0.195 121.024 121.223 -0.007 0.000 2.051 91 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 91 L C 1.968 178.838 176.870 -0.001 0.000 1.076 91 L CA 1.920 56.760 54.840 -0.000 0.000 0.758 91 L CB -0.853 41.208 42.059 0.003 0.000 0.890 91 L HN 0.381 nan 8.230 nan 0.000 0.433 92 G N -0.888 107.910 108.800 -0.003 0.000 2.514 92 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 92 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 92 G C 1.654 176.553 174.900 -0.003 0.000 1.198 92 G CA 1.037 46.136 45.100 -0.002 0.000 0.780 92 G HN 0.575 nan 8.290 nan 0.000 0.565 93 A N 1.142 123.959 122.820 -0.005 0.000 1.908 93 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 93 A C 2.853 180.436 177.584 -0.002 0.000 1.181 93 A CA 2.591 54.626 52.037 -0.005 0.000 0.627 93 A CB -0.930 18.065 19.000 -0.008 0.000 0.818 93 A HN 1.004 nan 8.150 nan 0.000 0.445 94 A N -0.512 122.306 122.820 -0.002 0.000 1.940 94 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 94 A C 2.162 179.748 177.584 0.004 0.000 1.176 94 A CA 1.859 53.897 52.037 0.002 0.000 0.631 94 A CB -0.586 18.417 19.000 0.004 0.000 0.814 94 A HN 0.559 nan 8.150 nan 0.000 0.446 95 M N -0.872 118.730 119.600 0.003 0.000 2.630 95 M HA -0.082 4.398 4.480 -0.000 0.000 0.254 95 M C 1.210 177.511 176.300 0.003 0.000 1.092 95 M CA 0.854 56.156 55.300 0.004 0.000 1.087 95 M CB -0.062 32.540 32.600 0.003 0.000 1.453 95 M HN 0.473 nan 8.290 nan 0.000 0.509 96 Q N -0.590 119.211 119.800 0.002 0.000 2.179 96 Q HA 0.249 4.589 4.340 -0.000 0.000 0.213 96 Q C 1.051 177.053 176.000 0.002 0.000 0.833 96 Q CA 0.280 56.084 55.803 0.001 0.000 0.990 96 Q CB 1.077 29.815 28.738 0.000 0.000 1.132 96 Q HN 0.645 nan 8.270 nan 0.000 0.493 97 G N 0.589 109.391 108.800 0.003 0.000 2.194 97 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 97 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 97 G C 0.174 175.076 174.900 0.003 0.000 0.987 97 G CA -0.402 44.701 45.100 0.004 0.000 0.635 97 G HN 0.239 nan 8.290 nan 0.000 0.520 98 L N 1.746 122.970 121.223 0.001 0.000 2.990 98 L HA 0.694 5.034 4.340 -0.000 0.000 0.231 98 L C 1.303 178.172 176.870 -0.002 0.000 1.341 98 L CA -0.098 54.742 54.840 -0.000 0.000 1.208 98 L CB -0.821 41.236 42.059 -0.003 0.000 1.571 98 L HN 0.526 nan 8.230 nan 0.000 0.453 99 A N 0.983 123.804 122.820 0.002 0.000 2.322 99 A HA 0.654 4.974 4.320 -0.000 0.000 0.269 99 A C 0.126 177.710 177.584 0.001 0.000 1.094 99 A CA -0.253 51.785 52.037 0.002 0.000 0.807 99 A CB 1.019 20.024 19.000 0.009 0.000 1.047 99 A HN 0.287 nan 8.150 nan 0.000 0.487 100 V N -0.516 119.395 119.914 -0.005 0.000 2.808 100 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 100 V C -0.898 175.188 176.094 -0.013 0.000 1.099 100 V CA -0.702 61.592 62.300 -0.011 0.000 0.920 100 V CB 1.334 33.139 31.823 -0.030 0.000 1.014 100 V HN 0.743 nan 8.190 nan 0.000 0.425 101 V N 5.484 125.399 119.914 0.001 0.000 2.569 101 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 101 V C -2.350 173.751 176.094 0.013 0.000 1.044 101 V CA -1.066 61.245 62.300 0.019 0.000 0.874 101 V CB 2.296 34.159 31.823 0.067 0.000 1.002 101 V HN 0.957 nan 8.190 nan 0.000 0.424 102 P HA 0.541 nan 4.420 nan 0.000 0.283 102 P C -1.342 176.014 177.300 0.092 0.000 1.278 102 P CA -0.705 62.358 63.100 -0.062 0.000 0.834 102 P CB 2.642 34.164 31.700 -0.297 0.000 1.150 103 L N 1.537 122.837 121.223 0.128 0.000 2.439 103 L HA 0.426 4.766 4.340 -0.000 0.000 0.270 103 L C -1.142 175.857 176.870 0.215 0.000 0.972 103 L CA -1.113 53.867 54.840 0.233 0.000 0.836 103 L CB 1.775 43.963 42.059 0.216 0.000 1.255 103 L HN 0.258 nan 8.230 nan 0.000 0.404 104 L N 6.442 127.842 121.223 0.295 0.000 2.317 104 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 104 L C -0.750 176.325 176.870 0.341 0.000 1.024 104 L CA -0.277 54.744 54.840 0.302 0.000 0.810 104 L CB 1.911 44.171 42.059 0.335 0.000 1.240 104 L HN 0.374 nan 8.230 nan 0.000 0.427 105 V N 1.294 121.408 119.914 0.333 0.000 3.040 105 V HA 1.117 5.237 4.120 -0.000 0.000 0.312 105 V C -0.340 175.906 176.094 0.253 0.000 1.115 105 V CA 0.069 62.520 62.300 0.251 0.000 0.998 105 V CB 1.343 33.265 31.823 0.164 0.000 1.042 105 V HN 1.097 nan 8.190 nan 0.000 0.433 106 G N 0.436 109.207 108.800 -0.048 0.000 2.579 106 G HA2 0.480 4.440 3.960 -0.000 0.000 0.292 106 G HA3 0.480 4.440 3.960 -0.000 0.000 0.292 106 G C -2.471 172.280 174.900 -0.250 0.000 1.484 106 G CA -0.672 44.364 45.100 -0.107 0.000 0.813 106 G HN 1.339 nan 8.290 nan 0.000 0.515 107 Y N 1.659 121.893 120.300 -0.110 0.000 2.434 107 Y HA 0.455 5.005 4.550 -0.000 0.000 0.341 107 Y C -0.017 175.808 175.900 -0.125 0.000 0.965 107 Y CA -0.770 57.277 58.100 -0.088 0.000 1.205 107 Y CB 1.288 39.812 38.460 0.107 0.000 1.121 107 Y HN 0.425 nan 8.280 nan 0.000 0.507 108 D N 6.400 126.516 120.400 -0.473 0.000 2.348 108 D HA 0.015 4.655 4.640 -0.000 0.000 0.259 108 D C 0.920 177.073 176.300 -0.245 0.000 1.296 108 D CA 0.470 54.291 54.000 -0.298 0.000 0.931 108 D CB 0.617 41.237 40.800 -0.299 0.000 1.067 108 D HN 0.828 nan 8.370 nan 0.000 0.503 109 L N 2.517 123.675 121.223 -0.109 0.000 2.191 109 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 109 L C 1.252 178.076 176.870 -0.078 0.000 1.103 109 L CA 0.881 55.663 54.840 -0.097 0.000 0.769 109 L CB -0.073 41.870 42.059 -0.193 0.000 0.908 109 L HN 0.343 nan 8.230 nan 0.000 0.438 110 D N 0.512 120.872 120.400 -0.067 0.000 2.325 110 D HA 0.164 4.804 4.640 -0.000 0.000 0.225 110 D C 0.750 177.012 176.300 -0.063 0.000 1.096 110 D CA 0.149 54.121 54.000 -0.047 0.000 0.844 110 D CB 0.353 41.142 40.800 -0.018 0.000 0.925 110 D HN 0.189 nan 8.370 nan 0.000 0.513 111 A N 0.904 123.657 122.820 -0.112 0.000 2.354 111 A HA 0.114 4.434 4.320 -0.000 0.000 0.269 111 A C 1.074 178.601 177.584 -0.095 0.000 1.109 111 A CA -0.382 51.578 52.037 -0.128 0.000 0.800 111 A CB 0.969 19.832 19.000 -0.228 0.000 1.045 111 A HN -0.066 nan 8.150 nan 0.000 0.489 112 D N 0.674 121.031 120.400 -0.073 0.000 2.084 112 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 112 D C 0.031 176.301 176.300 -0.051 0.000 0.981 112 D CA 1.028 54.998 54.000 -0.050 0.000 0.841 112 D CB -0.097 40.680 40.800 -0.039 0.000 0.997 112 D HN 0.649 nan 8.370 nan 0.000 0.454 113 D N 1.580 121.944 120.400 -0.060 0.000 2.367 113 D HA -0.021 4.619 4.640 -0.000 0.000 0.255 113 D C 0.630 176.884 176.300 -0.077 0.000 1.300 113 D CA 0.145 54.113 54.000 -0.054 0.000 0.959 113 D CB 0.541 41.311 40.800 -0.051 0.000 1.064 113 D HN 0.118 nan 8.370 nan 0.000 0.509 114 E N 0.980 121.153 120.200 -0.045 0.000 2.401 114 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 114 E C 1.611 178.208 176.600 -0.006 0.000 1.023 114 E CA 0.585 56.969 56.400 -0.026 0.000 0.859 114 E CB 0.222 29.953 29.700 0.051 0.000 0.780 114 E HN 0.425 nan 8.360 nan 0.000 0.523 115 S N -0.093 115.597 115.700 -0.017 0.000 2.524 115 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 115 S C 1.366 175.938 174.600 -0.047 0.000 0.987 115 S CA -0.231 57.967 58.200 -0.002 0.000 0.909 115 S CB 0.310 63.516 63.200 0.010 0.000 0.781 115 S HN 0.082 nan 8.310 nan 0.000 0.521 116 R N 0.237 120.681 120.500 -0.094 0.000 2.690 116 R HA 0.465 4.805 4.340 -0.000 0.000 0.419 116 R C 1.045 177.217 176.300 -0.214 0.000 1.090 116 R CA 0.406 56.434 56.100 -0.119 0.000 1.064 116 R CB 0.449 30.705 30.300 -0.074 0.000 1.391 116 R HN 0.398 nan 8.270 nan 0.000 0.586 117 A N 0.676 123.282 122.820 -0.356 0.000 2.167 117 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 117 A C 1.227 178.462 177.584 -0.581 0.000 1.151 117 A CA 0.448 52.128 52.037 -0.595 0.000 0.735 117 A CB 0.068 18.370 19.000 -1.163 0.000 0.802 117 A HN 0.313 nan 8.150 nan 0.000 0.467 118 G N 0.179 108.745 108.800 -0.390 0.000 2.378 118 G HA2 0.477 4.437 3.960 -0.000 0.000 0.255 118 G HA3 0.477 4.437 3.960 -0.000 0.000 0.255 118 G C -0.093 174.658 174.900 -0.248 0.000 1.270 118 G CA -0.415 44.520 45.100 -0.275 0.000 0.876 118 G HN 0.478 nan 8.290 nan 0.000 0.521 119 R N 1.107 121.428 120.500 -0.299 0.000 2.795 119 R HA 0.578 4.918 4.340 -0.000 0.000 0.275 119 R C -0.936 175.306 176.300 -0.096 0.000 0.981 119 R CA -0.843 55.113 56.100 -0.240 0.000 0.917 119 R CB 2.487 32.548 30.300 -0.398 0.000 1.202 119 R HN 0.426 nan 8.270 nan 0.000 0.469 120 I N 1.754 122.326 120.570 0.003 0.000 2.466 120 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 120 I C -0.924 175.236 176.117 0.071 0.000 1.026 120 I CA -1.027 60.315 61.300 0.070 0.000 1.078 120 I CB 2.307 40.327 38.000 0.034 0.000 1.249 120 I HN 0.177 nan 8.210 nan 0.000 0.429 121 V N 4.785 124.778 119.914 0.132 0.000 2.483 121 V HA 0.441 4.561 4.120 -0.000 0.000 0.297 121 V C 0.008 176.098 176.094 -0.007 0.000 1.027 121 V CA -0.501 61.807 62.300 0.013 0.000 0.855 121 V CB 1.982 33.816 31.823 0.019 0.000 0.995 121 V HN 0.866 nan 8.190 nan 0.000 0.424 122 S N 4.428 120.049 115.700 -0.131 0.000 2.681 122 S HA 0.856 5.326 4.470 -0.000 0.000 0.299 122 S C -1.149 173.402 174.600 -0.082 0.000 1.113 122 S CA -0.550 57.665 58.200 0.024 0.000 1.013 122 S CB 1.660 64.818 63.200 -0.070 0.000 1.076 122 S HN 0.437 nan 8.310 nan 0.000 0.534 123 Y N -0.472 119.917 120.300 0.148 0.000 2.633 123 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 123 Y C 0.109 176.126 175.900 0.196 0.000 1.045 123 Y CA -1.015 57.168 58.100 0.138 0.000 1.098 123 Y CB 1.232 39.701 38.460 0.015 0.000 1.296 123 Y HN 0.639 nan 8.280 nan 0.000 0.494 124 D N -0.865 119.750 120.400 0.358 0.000 2.385 124 D HA 0.362 5.002 4.640 -0.000 0.000 0.254 124 D C 0.596 176.993 176.300 0.163 0.000 1.053 124 D CA -0.281 53.871 54.000 0.253 0.000 0.992 124 D CB 2.184 43.138 40.800 0.256 0.000 1.145 124 D HN 0.283 nan 8.370 nan 0.000 0.523 125 V N 0.544 120.522 119.914 0.107 0.000 3.129 125 V HA -0.076 4.044 4.120 -0.000 0.000 0.259 125 V C 1.877 178.003 176.094 0.054 0.000 1.116 125 V CA 0.900 63.240 62.300 0.065 0.000 1.127 125 V CB -0.200 31.650 31.823 0.045 0.000 0.742 125 V HN 0.547 nan 8.190 nan 0.000 0.474 126 V N -1.581 118.373 119.914 0.066 0.000 3.649 126 V HA 0.622 4.742 4.120 -0.000 0.000 0.275 126 V C 1.416 177.536 176.094 0.044 0.000 1.281 126 V CA 1.006 63.334 62.300 0.047 0.000 1.143 126 V CB -0.258 31.592 31.823 0.046 0.000 0.892 126 V HN 0.610 nan 8.190 nan 0.000 0.441 127 G N -0.661 108.180 108.800 0.068 0.000 2.184 127 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.206 127 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.206 127 G C 0.659 175.586 174.900 0.045 0.000 0.995 127 G CA -0.101 45.038 45.100 0.065 0.000 0.651 127 G HN 1.419 nan 8.290 nan 0.000 0.511 128 G N 0.269 109.076 108.800 0.013 0.000 2.554 128 G HA2 0.556 4.516 3.960 -0.000 0.000 0.238 128 G HA3 0.556 4.516 3.960 -0.000 0.000 0.238 128 G C 0.277 174.874 174.900 -0.504 0.000 1.259 128 G CA 0.390 45.359 45.100 -0.217 0.000 0.843 128 G HN 1.149 nan 8.290 nan 0.000 0.582 129 R N 0.202 120.119 120.500 -0.972 0.000 2.686 129 R HA 0.623 4.963 4.340 -0.000 0.000 0.286 129 R C -1.888 173.645 176.300 -1.278 0.000 0.969 129 R CA -1.007 54.421 56.100 -1.120 0.000 0.898 129 R CB 1.557 31.361 30.300 -0.825 0.000 1.183 129 R HN 0.463 nan 8.270 nan 0.000 0.456 130 Y N 0.198 120.252 120.300 -0.409 0.000 2.421 130 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 130 Y C -0.139 175.615 175.900 -0.243 0.000 0.996 130 Y CA -1.257 56.685 58.100 -0.264 0.000 1.046 130 Y CB 2.023 40.351 38.460 -0.220 0.000 1.226 130 Y HN 0.464 nan 8.280 nan 0.000 0.445 131 E N 2.740 122.909 120.200 -0.051 0.000 2.344 131 E HA 0.045 4.395 4.350 -0.000 0.000 0.270 131 E C 0.180 176.731 176.600 -0.082 0.000 1.021 131 E CA 0.196 56.564 56.400 -0.054 0.000 0.887 131 E CB 1.114 30.793 29.700 -0.035 0.000 0.997 131 E HN 0.738 nan 8.360 nan 0.000 0.429 132 E N 2.622 122.750 120.200 -0.120 0.000 2.024 132 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 132 E C 0.198 176.716 176.600 -0.136 0.000 0.974 132 E CA 0.553 56.844 56.400 -0.182 0.000 0.810 132 E CB -0.119 29.432 29.700 -0.248 0.000 0.775 132 E HN 0.618 nan 8.360 nan 0.000 0.453 133 R N -0.339 120.098 120.500 -0.106 0.000 3.251 133 R HA -0.209 4.131 4.340 -0.000 0.000 0.249 133 R C 0.197 176.433 176.300 -0.107 0.000 0.949 133 R CA 0.765 56.814 56.100 -0.085 0.000 0.645 133 R CB -2.554 27.711 30.300 -0.058 0.000 1.065 133 R HN 0.167 nan 8.270 nan 0.000 0.452 134 A N -0.531 122.181 122.820 -0.179 0.000 2.548 134 A HA 0.557 4.877 4.320 -0.000 0.000 0.236 134 A C 1.528 178.932 177.584 -0.300 0.000 1.246 134 A CA 0.846 52.733 52.037 -0.249 0.000 0.993 134 A CB 0.893 19.652 19.000 -0.401 0.000 1.209 134 A HN 1.479 nan 8.150 nan 0.000 0.570 135 G N -1.304 107.355 108.800 -0.236 0.000 2.284 135 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 135 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 135 G C 0.097 174.802 174.900 -0.325 0.000 1.009 135 G CA 0.512 45.504 45.100 -0.180 0.000 0.625 135 G HN 1.747 nan 8.290 nan 0.000 0.501 136 Y N -1.595 118.494 120.300 -0.351 0.000 2.689 136 Y HA 0.888 5.438 4.550 -0.000 0.000 0.333 136 Y C -0.716 175.186 175.900 0.002 0.000 1.208 136 Y CA -1.079 56.891 58.100 -0.217 0.000 1.055 136 Y CB 0.894 39.125 38.460 -0.382 0.000 1.304 136 Y HN 0.648 nan 8.280 nan 0.000 0.455 137 H N 0.316 119.440 119.070 0.090 0.000 2.950 137 H HA 0.842 5.398 4.556 -0.000 0.000 0.307 137 H C -1.894 173.510 175.328 0.127 0.000 1.403 137 H CA -0.086 55.995 56.048 0.055 0.000 1.145 137 H CB 1.870 31.623 29.762 -0.014 0.000 1.844 137 H HN 1.244 nan 8.280 nan 0.000 0.515 138 A N 1.193 123.772 122.820 -0.400 0.000 2.606 138 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 138 A C -1.351 176.112 177.584 -0.203 0.000 1.082 138 A CA -0.050 51.892 52.037 -0.157 0.000 0.685 138 A CB 1.051 20.012 19.000 -0.065 0.000 1.284 138 A HN 1.220 nan 8.150 nan 0.000 0.408 139 V N -1.734 118.164 119.914 -0.026 0.000 3.007 139 V HA 1.026 5.146 4.120 -0.000 0.000 0.311 139 V C 0.131 176.242 176.094 0.029 0.000 1.120 139 V CA 0.071 62.377 62.300 0.011 0.000 0.980 139 V CB 0.994 32.867 31.823 0.084 0.000 1.033 139 V HN 2.939 nan 8.190 nan 0.000 0.429 140 G N 2.136 110.953 108.800 0.028 0.000 2.479 140 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 140 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 140 G C 0.511 175.432 174.900 0.035 0.000 1.295 140 G CA 0.296 45.418 45.100 0.037 0.000 0.922 140 G HN 2.299 nan 8.290 nan 0.000 0.582 141 S N -1.134 114.594 115.700 0.047 0.000 2.402 141 S HA 0.011 4.481 4.470 -0.000 0.000 0.233 141 S C 2.261 176.929 174.600 0.114 0.000 1.030 141 S CA 2.272 60.510 58.200 0.063 0.000 1.003 141 S CB -0.271 62.967 63.200 0.063 0.000 0.813 141 S HN 2.186 nan 8.310 nan 0.000 0.477 142 G N 0.980 109.859 108.800 0.132 0.000 3.088 142 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 142 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 142 G C 1.382 176.395 174.900 0.188 0.000 1.159 142 G CA 0.455 45.707 45.100 0.254 0.000 0.760 142 G HN 0.690 nan 8.290 nan 0.000 0.550 143 S N 0.598 116.333 115.700 0.058 0.000 2.387 143 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 143 S C 2.209 176.771 174.600 -0.063 0.000 1.035 143 S CA 0.766 58.959 58.200 -0.011 0.000 1.014 143 S CB -0.346 62.816 63.200 -0.064 0.000 0.836 143 S HN 0.130 nan 8.310 nan 0.000 0.466 144 L N 0.482 121.608 121.223 -0.162 0.000 2.012 144 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 144 L C 2.364 179.052 176.870 -0.304 0.000 1.073 144 L CA 2.023 56.675 54.840 -0.313 0.000 0.748 144 L CB -1.328 40.396 42.059 -0.558 0.000 0.891 144 L HN 0.379 nan 8.230 nan 0.000 0.431 145 F N -0.238 119.705 119.950 -0.012 0.000 2.163 145 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 145 F C 2.609 178.403 175.800 -0.011 0.000 1.094 145 F CA 0.967 58.962 58.000 -0.009 0.000 1.290 145 F CB -0.939 38.053 39.000 -0.013 0.000 1.017 145 F HN 0.115 nan 8.300 nan 0.000 0.483 146 A N 0.472 123.394 122.820 0.170 0.000 1.902 146 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 146 A C 2.223 179.818 177.584 0.019 0.000 1.181 146 A CA 1.648 53.735 52.037 0.083 0.000 0.623 146 A CB -0.616 18.425 19.000 0.069 0.000 0.818 146 A HN 0.308 nan 8.150 nan 0.000 0.443 147 K N -0.177 120.236 120.400 0.022 0.000 2.097 147 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 147 K C 2.274 178.892 176.600 0.031 0.000 1.049 147 K CA 1.471 57.797 56.287 0.064 0.000 0.933 147 K CB -0.202 32.352 32.500 0.090 0.000 0.717 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 S N 0.825 116.537 115.700 0.020 0.000 2.402 148 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 148 S C 2.018 176.627 174.600 0.014 0.000 1.021 148 S CA 1.025 59.240 58.200 0.025 0.000 0.974 148 S CB -0.044 63.170 63.200 0.024 0.000 0.800 148 S HN 0.400 nan 8.310 nan 0.000 0.484 149 A N 1.601 124.428 122.820 0.011 0.000 1.872 149 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 149 A C 1.948 179.487 177.584 -0.075 0.000 1.187 149 A CA 0.975 53.013 52.037 0.001 0.000 0.614 149 A CB -0.649 18.370 19.000 0.032 0.000 0.826 149 A HN 0.362 nan 8.150 nan 0.000 0.442 150 L N 0.260 121.362 121.223 -0.202 0.000 2.079 150 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 150 L C 2.295 178.911 176.870 -0.424 0.000 1.081 150 L CA 2.168 56.737 54.840 -0.453 0.000 0.752 150 L CB -1.057 40.380 42.059 -1.037 0.000 0.896 150 L HN 0.516 nan 8.230 nan 0.000 0.433 151 K N -0.844 119.408 120.400 -0.246 0.000 2.281 151 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 151 K C 1.755 178.387 176.600 0.053 0.000 1.046 151 K CA 1.093 57.403 56.287 0.038 0.000 0.938 151 K CB 0.249 32.816 32.500 0.112 0.000 0.737 151 K HN 0.170 nan 8.250 nan 0.000 0.458 152 K N 0.005 120.412 120.400 0.011 0.000 2.287 152 K HA 0.072 4.392 4.320 -0.000 0.000 0.199 152 K C 1.932 178.547 176.600 0.024 0.000 1.061 152 K CA 0.720 57.024 56.287 0.028 0.000 0.976 152 K CB 0.322 32.835 32.500 0.022 0.000 0.898 152 K HN 0.337 nan 8.250 nan 0.000 0.492 153 I N -2.373 118.201 120.570 0.008 0.000 3.860 153 I HA 0.160 4.330 4.170 -0.000 0.000 0.319 153 I C 0.462 176.596 176.117 0.029 0.000 1.279 153 I CA -0.484 60.822 61.300 0.009 0.000 1.220 153 I CB -0.090 37.909 38.000 -0.001 0.000 1.027 153 I HN -0.181 nan 8.210 nan 0.000 0.428 154 Y N 2.574 122.821 120.300 -0.089 0.000 2.359 154 Y HA 0.437 4.987 4.550 0.000 0.000 0.330 154 Y C -0.280 175.635 175.900 0.025 0.000 1.143 154 Y CA -0.215 57.855 58.100 -0.050 0.000 1.318 154 Y CB 0.963 39.357 38.460 -0.110 0.000 1.234 154 Y HN 0.038 nan 8.280 nan 0.000 0.522 155 S N 8.510 123.740 115.700 -0.783 0.000 2.596 155 S HA 0.358 4.828 4.470 -0.000 0.000 0.318 155 S C -2.787 171.312 174.600 -0.835 0.000 1.097 155 S CA -1.370 56.484 58.200 -0.577 0.000 1.080 155 S CB 1.343 64.376 63.200 -0.279 0.000 0.991 155 S HN 0.525 nan 8.310 nan 0.000 0.471 156 P HA 0.091 nan 4.420 nan 0.000 0.268 156 P C -0.330 176.925 177.300 -0.075 0.000 1.205 156 P CA 0.335 63.345 63.100 -0.151 0.000 0.771 156 P CB 0.264 32.016 31.700 0.087 0.000 0.858 157 D N -1.035 119.382 120.400 0.028 0.000 2.911 157 D HA -0.134 4.506 4.640 -0.000 0.000 0.227 157 D C 0.496 176.820 176.300 0.039 0.000 1.164 157 D CA 1.094 55.126 54.000 0.054 0.000 0.782 157 D CB -1.280 39.542 40.800 0.037 0.000 1.094 157 D HN 0.609 nan 8.370 nan 0.000 0.425 158 S N 0.530 116.231 115.700 0.003 0.000 2.626 158 S HA 0.273 4.743 4.470 -0.000 0.000 0.257 158 S C 0.401 175.040 174.600 0.065 0.000 1.288 158 S CA -0.625 57.565 58.200 -0.016 0.000 0.980 158 S CB 1.938 65.077 63.200 -0.101 0.000 0.975 158 S HN 0.268 nan 8.310 nan 0.000 0.577 159 D N -1.018 119.387 120.400 0.009 0.000 2.432 159 D HA 0.170 4.810 4.640 -0.000 0.000 0.258 159 D C 0.793 176.998 176.300 -0.157 0.000 1.146 159 D CA -0.640 53.372 54.000 0.020 0.000 1.015 159 D CB 0.733 41.531 40.800 -0.004 0.000 1.107 159 D HN 0.751 nan 8.370 nan 0.000 0.529 160 E N -0.357 119.691 120.200 -0.252 0.000 2.058 160 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 160 E C 1.607 177.982 176.600 -0.376 0.000 0.997 160 E CA 1.445 57.463 56.400 -0.636 0.000 0.801 160 E CB 0.056 29.570 29.700 -0.311 0.000 0.746 160 E HN 0.518 nan 8.360 nan 0.000 0.450 161 E N -0.094 119.990 120.200 -0.193 0.000 2.085 161 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 161 E C 1.922 178.447 176.600 -0.125 0.000 0.994 161 E CA 2.180 58.502 56.400 -0.131 0.000 0.801 161 E CB -0.436 29.214 29.700 -0.083 0.000 0.743 161 E HN 0.175 nan 8.360 nan 0.000 0.453 162 T N 0.001 114.480 114.554 -0.125 0.000 2.777 162 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 162 T C 1.785 176.425 174.700 -0.100 0.000 1.040 162 T CA 1.445 63.485 62.100 -0.100 0.000 1.141 162 T CB -0.494 68.320 68.868 -0.090 0.000 0.868 162 T HN 0.363 nan 8.240 nan 0.000 0.444 163 A N 1.089 123.817 122.820 -0.153 0.000 1.902 163 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 163 A C 2.299 179.844 177.584 -0.066 0.000 1.181 163 A CA 1.132 53.112 52.037 -0.094 0.000 0.623 163 A CB -0.882 17.991 19.000 -0.211 0.000 0.818 163 A HN 0.454 nan 8.150 nan 0.000 0.443 164 L N -1.228 119.916 121.223 -0.132 0.000 2.083 164 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 164 L C 2.827 179.677 176.870 -0.035 0.000 1.083 164 L CA 1.676 56.474 54.840 -0.071 0.000 0.752 164 L CB -0.302 41.703 42.059 -0.090 0.000 0.899 164 L HN 0.462 nan 8.230 nan 0.000 0.433 165 R N -0.281 120.191 120.500 -0.047 0.000 2.075 165 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 165 R C 2.309 178.602 176.300 -0.012 0.000 1.126 165 R CA 1.300 57.379 56.100 -0.035 0.000 0.963 165 R CB -0.217 30.054 30.300 -0.049 0.000 0.858 165 R HN 0.337 nan 8.270 nan 0.000 0.435 166 A N 0.602 123.422 122.820 -0.001 0.000 1.972 166 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 166 A C 2.277 179.885 177.584 0.040 0.000 1.169 166 A CA 1.607 53.659 52.037 0.024 0.000 0.635 166 A CB -0.664 18.370 19.000 0.058 0.000 0.810 166 A HN 0.531 nan 8.150 nan 0.000 0.446 167 A N -0.063 122.788 122.820 0.051 0.000 1.845 167 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 167 A C 1.935 179.557 177.584 0.062 0.000 1.195 167 A CA 1.718 53.793 52.037 0.063 0.000 0.616 167 A CB -0.627 18.416 19.000 0.071 0.000 0.832 167 A HN 0.382 nan 8.150 nan 0.000 0.443 168 I N 0.140 120.743 120.570 0.054 0.000 2.335 168 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 168 I C 2.337 178.514 176.117 0.101 0.000 1.129 168 I CA 1.793 63.137 61.300 0.073 0.000 1.402 168 I CB -0.451 37.580 38.000 0.050 0.000 1.069 168 I HN 0.576 nan 8.210 nan 0.000 0.424 169 E N 0.135 120.376 120.200 0.068 0.000 2.072 169 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 169 E C 2.363 179.037 176.600 0.123 0.000 0.982 169 E CA 1.409 57.858 56.400 0.082 0.000 0.803 169 E CB -0.005 29.708 29.700 0.022 0.000 0.755 169 E HN 0.569 nan 8.360 nan 0.000 0.453 170 S N 0.698 116.444 115.700 0.077 0.000 2.382 170 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 170 S C 2.086 176.740 174.600 0.090 0.000 1.027 170 S CA 0.901 59.141 58.200 0.066 0.000 0.991 170 S CB -0.574 62.639 63.200 0.022 0.000 0.823 170 S HN 0.298 nan 8.310 nan 0.000 0.469 171 L N -0.621 120.660 121.223 0.097 0.000 2.141 171 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 171 L C 2.616 179.535 176.870 0.080 0.000 1.094 171 L CA 1.594 56.486 54.840 0.086 0.000 0.763 171 L CB -0.606 41.507 42.059 0.089 0.000 0.908 171 L HN 0.327 nan 8.230 nan 0.000 0.437 172 Y N 1.009 121.318 120.300 0.016 0.000 2.163 172 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 172 Y C 2.393 178.284 175.900 -0.014 0.000 1.136 172 Y CA 1.678 59.781 58.100 0.004 0.000 1.147 172 Y CB -0.086 38.378 38.460 0.007 0.000 0.987 172 Y HN 0.176 nan 8.280 nan 0.000 0.509 173 D N -0.078 120.389 120.400 0.113 0.000 2.178 173 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 173 D C 2.161 178.414 176.300 -0.078 0.000 0.980 173 D CA 1.237 55.256 54.000 0.032 0.000 0.842 173 D CB -0.254 40.606 40.800 0.100 0.000 0.948 173 D HN 0.506 nan 8.370 nan 0.000 0.472 174 A N 1.138 123.942 122.820 -0.028 0.000 1.873 174 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 174 A C 2.325 179.805 177.584 -0.173 0.000 1.186 174 A CA 1.902 53.923 52.037 -0.027 0.000 0.616 174 A CB -0.627 18.411 19.000 0.064 0.000 0.823 174 A HN 0.219 nan 8.150 nan 0.000 0.442 175 A N -0.500 122.209 122.820 -0.184 0.000 2.070 175 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 175 A C 1.763 179.163 177.584 -0.306 0.000 1.159 175 A CA 1.988 53.889 52.037 -0.226 0.000 0.656 175 A CB -0.550 18.312 19.000 -0.230 0.000 0.800 175 A HN 0.487 nan 8.150 nan 0.000 0.453 176 D N -0.289 119.888 120.400 -0.372 0.000 2.183 176 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 176 D C 0.832 176.929 176.300 -0.339 0.000 0.969 176 D CA 1.261 55.054 54.000 -0.345 0.000 0.842 176 D CB 0.013 40.632 40.800 -0.302 0.000 0.957 176 D HN 0.426 nan 8.370 nan 0.000 0.484 177 D N -0.921 119.172 120.400 -0.512 0.000 2.441 177 D HA 0.042 4.682 4.640 -0.000 0.000 0.210 177 D C -0.371 175.539 176.300 -0.651 0.000 1.102 177 D CA 0.032 53.597 54.000 -0.726 0.000 0.840 177 D CB 0.692 40.644 40.800 -1.414 0.000 0.990 177 D HN 0.171 nan 8.370 nan 0.000 0.505 178 D N 0.280 120.416 120.400 -0.441 0.000 2.469 178 D HA 0.063 4.703 4.640 -0.000 0.000 0.251 178 D C 1.114 177.344 176.300 -0.117 0.000 1.173 178 D CA -0.468 53.425 54.000 -0.179 0.000 0.882 178 D CB 1.379 42.165 40.800 -0.024 0.000 1.129 178 D HN -0.200 nan 8.370 nan 0.000 0.549 179 S N 2.334 117.983 115.700 -0.085 0.000 2.500 179 S HA -0.098 4.372 4.470 -0.000 0.000 0.239 179 S C 1.685 176.259 174.600 -0.044 0.000 0.989 179 S CA 0.586 58.745 58.200 -0.068 0.000 0.951 179 S CB -0.081 63.088 63.200 -0.051 0.000 0.759 179 S HN 0.446 nan 8.310 nan 0.000 0.523 180 A N 0.578 123.383 122.820 -0.024 0.000 2.251 180 A HA 0.300 4.620 4.320 -0.000 0.000 0.209 180 A C 1.976 179.556 177.584 -0.007 0.000 1.187 180 A CA 0.742 52.775 52.037 -0.007 0.000 0.823 180 A CB -0.466 18.541 19.000 0.012 0.000 0.846 180 A HN 0.497 nan 8.150 nan 0.000 0.486 181 T N -0.746 113.794 114.554 -0.023 0.000 3.044 181 T HA 0.427 4.777 4.350 -0.000 0.000 0.237 181 T C 0.980 175.657 174.700 -0.037 0.000 1.001 181 T CA 0.980 63.069 62.100 -0.020 0.000 1.160 181 T CB -0.147 68.710 68.868 -0.017 0.000 0.889 181 T HN 1.456 nan 8.240 nan 0.000 0.442 182 G N 1.143 109.901 108.800 -0.069 0.000 3.396 182 G HA2 0.196 4.156 3.960 -0.000 0.000 0.682 182 G HA3 0.196 4.156 3.960 -0.000 0.000 0.682 182 G C 0.113 174.970 174.900 -0.071 0.000 0.924 182 G CA -0.467 44.589 45.100 -0.072 0.000 0.770 182 G HN 0.635 nan 8.290 nan 0.000 0.484 183 G N 2.395 111.132 108.800 -0.104 0.000 2.510 183 G HA2 0.816 4.776 3.960 -0.000 0.000 0.280 183 G HA3 0.816 4.776 3.960 -0.000 0.000 0.280 183 G C -1.948 172.948 174.900 -0.006 0.000 1.386 183 G CA -0.789 44.266 45.100 -0.075 0.000 1.047 183 G HN 0.704 nan 8.290 nan 0.000 0.527 184 P HA 0.134 nan 4.420 nan 0.000 0.265 184 P C -0.908 176.380 177.300 -0.020 0.000 1.193 184 P CA 0.124 63.275 63.100 0.086 0.000 0.765 184 P CB 0.728 32.591 31.700 0.273 0.000 0.823 185 D N 3.249 123.539 120.400 -0.183 0.000 2.479 185 D HA 0.104 4.745 4.640 -0.000 0.000 0.247 185 D C 0.971 177.151 176.300 -0.201 0.000 1.119 185 D CA -0.237 53.664 54.000 -0.164 0.000 0.922 185 D CB 0.248 40.941 40.800 -0.179 0.000 1.014 185 D HN 0.224 nan 8.370 nan 0.000 0.510 186 L N 1.749 122.940 121.223 -0.054 0.000 2.456 186 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 186 L C 1.969 178.834 176.870 -0.009 0.000 1.148 186 L CA 0.630 55.480 54.840 0.018 0.000 0.825 186 L CB -0.312 41.797 42.059 0.083 0.000 0.937 186 L HN 0.276 nan 8.230 nan 0.000 0.450 187 T N -0.269 114.262 114.554 -0.039 0.000 2.896 187 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 187 T C 1.877 176.551 174.700 -0.043 0.000 1.050 187 T CA 1.187 63.269 62.100 -0.030 0.000 1.140 187 T CB 0.039 68.888 68.868 -0.031 0.000 0.877 187 T HN 0.362 nan 8.240 nan 0.000 0.457 188 R N -0.130 120.319 120.500 -0.084 0.000 2.437 188 R HA 0.353 4.693 4.340 -0.000 0.000 0.257 188 R C 1.124 177.356 176.300 -0.114 0.000 0.927 188 R CA 0.240 56.290 56.100 -0.083 0.000 1.078 188 R CB 0.774 31.021 30.300 -0.089 0.000 1.161 188 R HN 0.297 nan 8.270 nan 0.000 0.529 189 G N 2.251 110.940 108.800 -0.185 0.000 2.298 189 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 189 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 189 G C -0.161 174.452 174.900 -0.479 0.000 1.075 189 G CA -0.004 44.962 45.100 -0.224 0.000 0.960 189 G HN 0.245 nan 8.290 nan 0.000 0.502 190 I N -0.006 120.084 120.570 -0.801 0.000 2.436 190 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 190 I C -0.144 175.509 176.117 -0.773 0.000 1.010 190 I CA -1.164 59.811 61.300 -0.541 0.000 1.098 190 I CB 1.401 39.247 38.000 -0.256 0.000 1.266 190 I HN 0.130 nan 8.210 nan 0.000 0.434 191 Y N 5.005 125.310 120.300 0.009 0.000 2.634 191 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 191 Y C -2.476 173.433 175.900 0.015 0.000 1.058 191 Y CA -3.148 54.962 58.100 0.017 0.000 1.081 191 Y CB 0.214 38.686 38.460 0.020 0.000 1.295 191 Y HN 0.339 nan 8.280 nan 0.000 0.487 192 P HA 0.052 nan 4.420 nan 0.000 0.269 192 P C -0.265 177.097 177.300 0.104 0.000 1.211 192 P CA 0.080 63.247 63.100 0.112 0.000 0.781 192 P CB 0.413 32.178 31.700 0.109 0.000 0.877 193 T N -1.341 113.254 114.554 0.068 0.000 2.952 193 T HA 0.851 5.201 4.350 -0.000 0.000 0.286 193 T C -0.664 174.075 174.700 0.065 0.000 1.024 193 T CA -0.779 61.356 62.100 0.058 0.000 1.029 193 T CB 1.673 70.554 68.868 0.022 0.000 1.094 193 T HN 0.475 nan 8.240 nan 0.000 0.515 194 A N 0.505 123.371 122.820 0.077 0.000 2.612 194 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 194 A C -1.449 176.186 177.584 0.085 0.000 1.075 194 A CA -0.795 51.289 52.037 0.077 0.000 0.680 194 A CB 1.660 20.698 19.000 0.063 0.000 1.279 194 A HN 1.013 nan 8.150 nan 0.000 0.411 195 V N 1.059 121.011 119.914 0.063 0.000 2.760 195 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 195 V C -0.225 175.901 176.094 0.054 0.000 1.077 195 V CA -0.041 62.266 62.300 0.012 0.000 0.910 195 V CB 2.315 34.112 31.823 -0.044 0.000 1.008 195 V HN 1.302 nan 8.190 nan 0.000 0.424 196 T N 2.593 117.174 114.554 0.045 0.000 2.856 196 T HA 0.855 5.205 4.350 -0.000 0.000 0.283 196 T C -0.796 173.946 174.700 0.070 0.000 1.008 196 T CA -0.583 61.590 62.100 0.122 0.000 0.997 196 T CB 1.696 70.656 68.868 0.153 0.000 0.992 196 T HN 0.389 nan 8.240 nan 0.000 0.454 197 I N 1.924 122.555 120.570 0.101 0.000 2.498 197 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 197 I C 0.175 176.310 176.117 0.029 0.000 1.032 197 I CA -0.650 60.671 61.300 0.036 0.000 1.073 197 I CB 2.308 40.356 38.000 0.079 0.000 1.251 197 I HN 0.816 nan 8.210 nan 0.000 0.426 198 T N 1.993 116.483 114.554 -0.107 0.000 2.654 198 T HA 0.154 4.504 4.350 -0.000 0.000 0.289 198 T C 0.478 174.724 174.700 -0.756 0.000 1.062 198 T CA -0.145 61.787 62.100 -0.281 0.000 1.041 198 T CB 1.684 70.486 68.868 -0.111 0.000 1.417 198 T HN 0.612 nan 8.240 nan 0.000 0.510 199 Q N 0.554 119.820 119.800 -0.890 0.000 2.217 199 Q HA -0.013 4.327 4.340 -0.000 0.000 0.209 199 Q C 1.762 177.631 176.000 -0.218 0.000 0.988 199 Q CA 2.653 58.039 55.803 -0.695 0.000 0.878 199 Q CB -0.617 27.960 28.738 -0.268 0.000 0.909 199 Q HN 0.663 nan 8.270 nan 0.000 0.424 200 A N -1.279 121.424 122.820 -0.195 0.000 2.251 200 A HA 0.506 4.826 4.320 -0.000 0.000 0.209 200 A C 0.917 178.355 177.584 -0.244 0.000 1.187 200 A CA 0.769 52.729 52.037 -0.129 0.000 0.823 200 A CB -0.353 18.591 19.000 -0.094 0.000 0.846 200 A HN 0.587 nan 8.150 nan 0.000 0.486 201 G N -2.041 106.513 108.800 -0.410 0.000 2.434 201 G HA2 0.445 4.405 3.960 -0.000 0.000 0.671 201 G HA3 0.445 4.405 3.960 -0.000 0.000 0.671 201 G C -0.226 174.464 174.900 -0.350 0.000 1.280 201 G CA -0.385 44.317 45.100 -0.663 0.000 0.975 201 G HN 1.484 nan 8.290 nan 0.000 0.510 202 A N -0.691 121.940 122.820 -0.314 0.000 2.276 202 A HA 0.771 5.091 4.320 -0.000 0.000 0.300 202 A C 0.154 177.632 177.584 -0.177 0.000 1.235 202 A CA -0.019 51.910 52.037 -0.182 0.000 0.867 202 A CB 0.997 19.913 19.000 -0.140 0.000 1.137 202 A HN 1.863 nan 8.150 nan 0.000 0.527 203 V N 3.390 123.218 119.914 -0.144 0.000 2.769 203 V HA 0.323 4.443 4.120 -0.000 0.000 0.312 203 V C -0.372 175.637 176.094 -0.142 0.000 1.061 203 V CA -0.878 61.349 62.300 -0.122 0.000 0.931 203 V CB 1.836 33.631 31.823 -0.047 0.000 1.010 203 V HN 0.889 nan 8.190 nan 0.000 0.433 204 H N 2.025 121.096 119.070 0.000 0.000 2.742 204 H HA 0.322 4.878 4.556 -0.000 0.000 0.302 204 H C -0.261 175.067 175.328 0.000 0.000 1.069 204 H CA -0.162 55.887 56.048 0.001 0.000 1.446 204 H CB 1.679 31.438 29.762 -0.006 0.000 1.462 204 H HN 0.381 nan 8.280 nan 0.000 0.499 205 V N 4.101 124.084 119.914 0.115 0.000 2.585 205 V HA -0.081 4.039 4.120 -0.000 0.000 0.296 205 V C 0.955 177.083 176.094 0.057 0.000 1.035 205 V CA -0.169 62.168 62.300 0.062 0.000 1.084 205 V CB 0.689 32.537 31.823 0.041 0.000 0.953 205 V HN 0.871 nan 8.190 nan 0.000 0.483 206 S N 3.192 118.909 115.700 0.029 0.000 2.568 206 S HA 0.052 4.522 4.470 -0.000 0.000 0.282 206 S C 1.001 175.600 174.600 -0.001 0.000 1.338 206 S CA 0.119 58.327 58.200 0.013 0.000 1.045 206 S CB 0.504 63.704 63.200 -0.001 0.000 0.873 206 S HN 0.941 nan 8.310 nan 0.000 0.516 207 E N 0.864 121.066 120.200 0.003 0.000 2.516 207 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 207 E C 1.101 177.667 176.600 -0.056 0.000 1.069 207 E CA 0.926 57.331 56.400 0.007 0.000 0.876 207 E CB -0.229 29.504 29.700 0.056 0.000 0.843 207 E HN 0.871 nan 8.360 nan 0.000 0.530 208 E N 0.530 120.696 120.200 -0.056 0.000 2.170 208 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 208 E C 1.564 178.094 176.600 -0.117 0.000 0.981 208 E CA 1.291 57.640 56.400 -0.085 0.000 0.830 208 E CB 0.197 29.868 29.700 -0.049 0.000 0.775 208 E HN 0.258 nan 8.360 nan 0.000 0.470 209 T N 0.512 115.013 114.554 -0.089 0.000 2.896 209 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 209 T C 2.245 176.873 174.700 -0.120 0.000 1.050 209 T CA 1.629 63.676 62.100 -0.088 0.000 1.140 209 T CB -0.282 68.554 68.868 -0.052 0.000 0.877 209 T HN 0.348 nan 8.240 nan 0.000 0.457 210 T N 0.412 114.891 114.554 -0.126 0.000 2.812 210 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 210 T C 2.258 176.740 174.700 -0.364 0.000 1.042 210 T CA 1.492 63.511 62.100 -0.136 0.000 1.140 210 T CB -0.679 68.171 68.868 -0.030 0.000 0.870 210 T HN 0.293 nan 8.240 nan 0.000 0.445 211 S N 1.292 116.614 115.700 -0.630 0.000 2.359 211 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 211 S C 2.211 176.482 174.600 -0.549 0.000 1.035 211 S CA 1.849 59.356 58.200 -1.155 0.000 1.018 211 S CB -0.659 62.057 63.200 -0.806 0.000 0.876 211 S HN 0.706 nan 8.310 nan 0.000 0.448 212 E N 0.279 120.296 120.200 -0.305 0.000 2.051 212 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 212 E C 2.212 178.725 176.600 -0.144 0.000 0.991 212 E CA 1.421 57.715 56.400 -0.177 0.000 0.799 212 E CB -0.293 29.333 29.700 -0.124 0.000 0.748 212 E HN 0.602 nan 8.360 nan 0.000 0.449 213 L N 0.432 121.573 121.223 -0.138 0.000 2.083 213 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 213 L C 2.699 179.521 176.870 -0.079 0.000 1.083 213 L CA 1.071 55.855 54.840 -0.094 0.000 0.752 213 L CB -0.461 41.556 42.059 -0.070 0.000 0.899 213 L HN 0.216 nan 8.230 nan 0.000 0.433 214 A N -0.015 122.755 122.820 -0.083 0.000 1.858 214 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 214 A C 2.294 179.872 177.584 -0.010 0.000 1.190 214 A CA 1.515 53.561 52.037 0.015 0.000 0.617 214 A CB -0.454 18.648 19.000 0.169 0.000 0.827 214 A HN 0.203 nan 8.150 nan 0.000 0.443 215 R N -0.462 120.017 120.500 -0.035 0.000 2.117 215 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 215 R C 2.336 178.603 176.300 -0.056 0.000 1.143 215 R CA 1.899 57.986 56.100 -0.022 0.000 0.968 215 R CB -0.605 29.672 30.300 -0.039 0.000 0.863 215 R HN 0.678 nan 8.270 nan 0.000 0.444 216 R N 0.072 120.525 120.500 -0.077 0.000 2.062 216 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 216 R C 1.906 178.131 176.300 -0.124 0.000 1.136 216 R CA 1.531 57.579 56.100 -0.086 0.000 0.948 216 R CB -0.221 30.031 30.300 -0.081 0.000 0.845 216 R HN 0.090 nan 8.270 nan 0.000 0.430 217 I N 0.812 121.282 120.570 -0.167 0.000 2.208 217 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 217 I C 2.438 178.314 176.117 -0.401 0.000 1.097 217 I CA 1.138 62.263 61.300 -0.292 0.000 1.363 217 I CB -1.084 36.691 38.000 -0.374 0.000 1.051 217 I HN 0.107 nan 8.210 nan 0.000 0.413 218 V N 1.508 121.229 119.914 -0.322 0.000 2.287 218 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 218 V C 2.871 178.887 176.094 -0.130 0.000 1.053 218 V CA 1.953 64.118 62.300 -0.224 0.000 1.027 218 V CB -1.135 30.666 31.823 -0.036 0.000 0.646 218 V HN 0.479 nan 8.190 nan 0.000 0.447 219 A N -0.432 122.330 122.820 -0.097 0.000 1.902 219 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 219 A C 2.156 179.696 177.584 -0.072 0.000 1.181 219 A CA 1.891 53.889 52.037 -0.064 0.000 0.623 219 A CB -0.498 18.471 19.000 -0.051 0.000 0.818 219 A HN 0.633 nan 8.150 nan 0.000 0.443 220 E N -0.773 119.367 120.200 -0.100 0.000 2.110 220 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 220 E C 2.272 178.825 176.600 -0.079 0.000 0.988 220 E CA 0.941 57.289 56.400 -0.087 0.000 0.804 220 E CB -0.086 29.554 29.700 -0.101 0.000 0.745 220 E HN 0.334 nan 8.360 nan 0.000 0.458 221 R N -0.024 120.409 120.500 -0.112 0.000 2.075 221 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 221 R C 2.320 178.609 176.300 -0.019 0.000 1.114 221 R CA 1.005 57.068 56.100 -0.062 0.000 0.972 221 R CB -0.996 29.260 30.300 -0.074 0.000 0.869 221 R HN 0.132 nan 8.270 nan 0.000 0.437 222 T N 1.331 115.871 114.554 -0.023 0.000 2.849 222 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 222 T C 1.208 175.904 174.700 -0.006 0.000 1.066 222 T CA 0.928 63.027 62.100 -0.002 0.000 1.130 222 T CB -0.076 68.790 68.868 -0.003 0.000 0.864 222 T HN 0.329 nan 8.240 nan 0.000 0.481 223 E N 1.572 121.761 120.200 -0.017 0.000 2.322 223 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 223 E C -0.234 176.361 176.600 -0.009 0.000 1.198 223 E CA -0.235 56.156 56.400 -0.014 0.000 1.132 223 E CB -0.162 29.525 29.700 -0.021 0.000 1.213 223 E HN 0.282 nan 8.360 nan 0.000 0.450 224 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 224 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 224 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 224 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481