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 1kd1_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.364 177.584 -0.366 0.000 1.274 1 A CA 0.000 51.776 52.037 -0.435 0.000 0.836 1 A CB 0.000 18.582 19.000 -0.697 0.000 0.831 2 T N 0.288 114.526 114.554 -0.527 0.000 2.770 2 T HA 0.412 4.762 4.350 0.000 0.000 0.263 2 T C 1.006 175.662 174.700 -0.074 0.000 1.039 2 T CA 1.693 63.656 62.100 -0.229 0.000 1.142 2 T CB -0.150 68.628 68.868 -0.150 0.000 0.868 2 T HN 1.319 nan 8.240 nan 0.000 0.435 3 G N -0.062 108.739 108.800 0.003 0.000 2.663 3 G HA2 0.482 4.442 3.960 0.000 0.000 0.299 3 G HA3 0.482 4.442 3.960 0.000 0.000 0.299 3 G C -2.419 172.527 174.900 0.077 0.000 1.372 3 G CA -0.895 44.230 45.100 0.041 0.000 0.781 3 G HN -0.182 nan 8.290 nan 0.000 0.491 4 P HA 0.025 nan 4.420 nan 0.000 0.220 4 P C 1.602 178.939 177.300 0.062 0.000 1.148 4 P CA 0.692 63.822 63.100 0.050 0.000 0.803 4 P CB 0.320 32.038 31.700 0.030 0.000 0.782 5 R N -2.124 118.420 120.500 0.073 0.000 2.280 5 R HA 0.042 4.382 4.340 0.000 0.000 0.195 5 R C 0.532 176.878 176.300 0.076 0.000 0.935 5 R CA -0.249 55.886 56.100 0.058 0.000 1.033 5 R CB -0.315 30.011 30.300 0.043 0.000 0.964 5 R HN 0.115 nan 8.270 nan 0.000 0.489 6 Y N 1.618 121.917 120.300 -0.003 0.000 2.683 6 Y HA -0.074 4.476 4.550 0.000 0.000 0.340 6 Y C -0.231 175.666 175.900 -0.005 0.000 1.245 6 Y CA 0.434 58.532 58.100 -0.003 0.000 1.485 6 Y CB 0.530 38.989 38.460 -0.002 0.000 1.328 6 Y HN -0.226 nan 8.280 nan 0.000 0.603 7 K N 4.711 124.763 120.400 -0.581 0.000 2.389 7 K HA 0.446 4.766 4.320 0.000 0.000 0.261 7 K C -2.023 174.385 176.600 -0.320 0.000 1.014 7 K CA -0.501 55.583 56.287 -0.338 0.000 0.920 7 K CB 0.577 32.907 32.500 -0.282 0.000 1.149 7 K HN 0.425 nan 8.250 nan 0.000 0.444 8 V N 7.339 127.235 119.914 -0.029 0.000 2.406 8 V HA 0.337 4.458 4.120 0.000 0.000 0.272 8 V C -1.827 174.268 176.094 0.001 0.000 1.043 8 V CA -1.678 60.665 62.300 0.071 0.000 0.915 8 V CB 0.786 32.692 31.823 0.139 0.000 0.988 8 V HN 0.813 nan 8.190 nan 0.000 0.466 9 P HA 0.155 nan 4.420 nan 0.000 0.271 9 P C 0.076 177.366 177.300 -0.017 0.000 1.238 9 P CA -0.302 62.787 63.100 -0.018 0.000 0.794 9 P CB 0.389 32.095 31.700 0.009 0.000 0.959 10 M N 0.750 120.316 119.600 -0.056 0.000 2.248 10 M HA 0.064 4.544 4.480 0.000 0.000 0.337 10 M C 1.975 178.292 176.300 0.028 0.000 1.121 10 M CA 0.311 55.573 55.300 -0.063 0.000 1.155 10 M CB 0.235 32.699 32.600 -0.226 0.000 1.514 10 M HN 0.377 nan 8.290 nan 0.000 0.452 11 R N 1.474 121.997 120.500 0.040 0.000 2.112 11 R HA -0.167 4.173 4.340 0.000 0.000 0.242 11 R C 1.649 178.009 176.300 0.100 0.000 1.137 11 R CA 1.966 58.103 56.100 0.063 0.000 0.944 11 R CB -0.040 30.293 30.300 0.054 0.000 0.857 11 R HN 0.589 nan 8.270 nan 0.000 0.435 12 R N -0.238 120.363 120.500 0.169 0.000 2.357 12 R HA -0.096 4.244 4.340 0.000 0.000 0.202 12 R C 1.896 178.322 176.300 0.210 0.000 1.047 12 R CA 0.607 56.821 56.100 0.190 0.000 1.034 12 R CB -0.011 30.414 30.300 0.208 0.000 0.875 12 R HN 0.089 nan 8.270 nan 0.000 0.473 13 R N 0.771 121.395 120.500 0.206 0.000 2.167 13 R HA 0.091 4.431 4.340 0.000 0.000 0.201 13 R C 1.839 178.197 176.300 0.096 0.000 1.024 13 R CA 0.814 57.014 56.100 0.167 0.000 1.053 13 R CB 0.084 30.477 30.300 0.154 0.000 0.987 13 R HN -0.025 nan 8.270 nan 0.000 0.493 14 R N 0.747 121.295 120.500 0.079 0.000 2.083 14 R HA -0.099 4.241 4.340 0.000 0.000 0.237 14 R C 1.713 178.046 176.300 0.054 0.000 1.137 14 R CA 1.993 58.130 56.100 0.061 0.000 0.951 14 R CB -0.358 29.976 30.300 0.055 0.000 0.851 14 R HN 0.370 nan 8.270 nan 0.000 0.434 15 E N 0.502 120.735 120.200 0.055 0.000 2.515 15 E HA -0.003 4.347 4.350 0.000 0.000 0.201 15 E C 0.442 177.064 176.600 0.036 0.000 1.071 15 E CA 0.398 56.823 56.400 0.042 0.000 0.880 15 E CB 0.052 29.775 29.700 0.039 0.000 0.828 15 E HN 0.397 nan 8.360 nan 0.000 0.540 16 A N 1.321 124.168 122.820 0.045 0.000 2.745 16 A HA -0.314 4.006 4.320 0.000 0.000 0.296 16 A C 1.173 178.768 177.584 0.018 0.000 1.500 16 A CA 1.371 53.429 52.037 0.036 0.000 0.766 16 A CB -1.648 17.369 19.000 0.028 0.000 1.030 16 A HN 0.403 nan 8.150 nan 0.000 0.489 17 R N -1.370 119.138 120.500 0.014 0.000 2.225 17 R HA 0.120 4.460 4.340 0.000 0.000 0.194 17 R C 0.061 176.329 176.300 -0.053 0.000 0.949 17 R CA 1.054 57.146 56.100 -0.013 0.000 1.088 17 R CB 0.356 30.653 30.300 -0.006 0.000 1.106 17 R HN 0.470 nan 8.270 nan 0.000 0.566 18 T N 1.207 115.713 114.554 -0.080 0.000 2.807 18 T HA 0.109 4.459 4.350 0.000 0.000 0.279 18 T C -1.066 173.515 174.700 -0.197 0.000 0.993 18 T CA -0.619 61.343 62.100 -0.230 0.000 0.970 18 T CB 2.123 70.684 68.868 -0.511 0.000 0.950 18 T HN -0.030 nan 8.240 nan 0.000 0.441 19 D N 2.326 122.625 120.400 -0.169 0.000 2.456 19 D HA 0.117 4.757 4.640 0.000 0.000 0.219 19 D C 0.210 176.468 176.300 -0.071 0.000 1.126 19 D CA -0.404 53.572 54.000 -0.040 0.000 0.890 19 D CB 0.364 41.160 40.800 -0.007 0.000 1.025 19 D HN 0.526 nan 8.370 nan 0.000 0.511 20 Y N 1.869 122.183 120.300 0.023 0.000 2.333 20 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 20 Y C 2.367 178.234 175.900 -0.054 0.000 1.144 20 Y CA 0.929 59.012 58.100 -0.027 0.000 1.228 20 Y CB 0.047 38.465 38.460 -0.070 0.000 0.985 20 Y HN 0.605 nan 8.280 nan 0.000 0.542 21 H N -0.568 118.580 119.070 0.129 0.000 2.363 21 H HA -0.153 4.403 4.556 0.000 0.000 0.301 21 H C 2.110 177.462 175.328 0.041 0.000 1.074 21 H CA 1.650 57.743 56.048 0.075 0.000 1.354 21 H CB -0.033 29.761 29.762 0.053 0.000 1.397 21 H HN 0.443 nan 8.280 nan 0.000 0.516 22 Q N 1.094 120.978 119.800 0.139 0.000 2.046 22 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 22 Q C 2.451 178.468 176.000 0.028 0.000 0.975 22 Q CA 1.189 57.031 55.803 0.065 0.000 0.836 22 Q CB 0.141 28.896 28.738 0.029 0.000 0.896 22 Q HN 0.205 nan 8.270 nan 0.000 0.428 23 R N 0.048 120.544 120.500 -0.007 0.000 2.112 23 R HA -0.229 4.111 4.340 0.000 0.000 0.242 23 R C 2.311 178.614 176.300 0.005 0.000 1.137 23 R CA 1.825 57.904 56.100 -0.035 0.000 0.944 23 R CB -0.587 29.649 30.300 -0.107 0.000 0.857 23 R HN 0.363 nan 8.270 nan 0.000 0.435 24 L N 0.820 122.060 121.223 0.028 0.000 2.012 24 L HA -0.128 4.212 4.340 0.000 0.000 0.210 24 L C 2.144 179.030 176.870 0.027 0.000 1.073 24 L CA 1.889 56.745 54.840 0.027 0.000 0.748 24 L CB -0.472 41.597 42.059 0.016 0.000 0.891 24 L HN 0.102 nan 8.230 nan 0.000 0.431 25 R N -1.311 119.212 120.500 0.038 0.000 2.120 25 R HA -0.132 4.208 4.340 0.000 0.000 0.234 25 R C 2.029 178.343 176.300 0.023 0.000 1.123 25 R CA 1.098 57.218 56.100 0.034 0.000 0.975 25 R CB -0.401 29.925 30.300 0.043 0.000 0.866 25 R HN 0.264 nan 8.270 nan 0.000 0.446 26 L N 0.246 121.480 121.223 0.017 0.000 2.005 26 L HA -0.069 4.271 4.340 0.000 0.000 0.207 26 L C 1.825 178.700 176.870 0.008 0.000 1.072 26 L CA 1.623 56.469 54.840 0.010 0.000 0.744 26 L CB -0.757 41.301 42.059 -0.001 0.000 0.895 26 L HN 0.202 nan 8.230 nan 0.000 0.433 27 L N -0.607 120.620 121.223 0.007 0.000 2.551 27 L HA -0.194 4.146 4.340 0.000 0.000 0.230 27 L C 2.350 179.226 176.870 0.009 0.000 1.163 27 L CA 0.492 55.337 54.840 0.007 0.000 0.826 27 L CB -0.558 41.507 42.059 0.009 0.000 0.943 27 L HN 0.281 nan 8.230 nan 0.000 0.452 28 K N 0.153 120.560 120.400 0.011 0.000 2.057 28 K HA -0.124 4.196 4.320 0.000 0.000 0.206 28 K C 2.379 178.984 176.600 0.008 0.000 1.050 28 K CA 1.624 57.918 56.287 0.010 0.000 0.935 28 K CB -0.334 32.174 32.500 0.013 0.000 0.715 28 K HN 0.436 nan 8.250 nan 0.000 0.439 29 S N -0.055 115.650 115.700 0.008 0.000 2.400 29 S HA -0.124 4.346 4.470 0.000 0.000 0.232 29 S C 1.678 176.281 174.600 0.005 0.000 1.025 29 S CA 1.567 59.771 58.200 0.006 0.000 0.993 29 S CB -0.555 62.650 63.200 0.007 0.000 0.808 29 S HN 0.486 nan 8.310 nan 0.000 0.478 30 G N 0.706 109.509 108.800 0.005 0.000 2.157 30 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 30 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 30 G C -0.041 174.861 174.900 0.002 0.000 0.979 30 G CA 0.431 45.533 45.100 0.003 0.000 0.650 30 G HN 0.678 nan 8.290 nan 0.000 0.529 31 K N 0.380 120.782 120.400 0.003 0.000 2.139 31 K HA 0.566 4.886 4.320 0.000 0.000 0.243 31 K C -2.483 174.118 176.600 0.001 0.000 0.983 31 K CA -2.099 54.189 56.287 0.002 0.000 0.890 31 K CB 1.197 33.699 32.500 0.004 0.000 1.090 31 K HN -0.030 nan 8.250 nan 0.000 0.445 32 P HA 0.114 nan 4.420 nan 0.000 0.272 32 P C -0.880 176.418 177.300 -0.004 0.000 1.230 32 P CA -0.137 62.961 63.100 -0.004 0.000 0.788 32 P CB 0.596 32.293 31.700 -0.006 0.000 0.949 33 R N 1.039 121.535 120.500 -0.007 0.000 2.540 33 R HA 0.494 4.835 4.340 0.000 0.000 0.287 33 R C -0.717 175.576 176.300 -0.012 0.000 0.980 33 R CA -1.001 55.094 56.100 -0.008 0.000 0.966 33 R CB 0.820 31.112 30.300 -0.013 0.000 1.106 33 R HN 0.322 nan 8.270 nan 0.000 0.480 34 L N 3.898 125.114 121.223 -0.011 0.000 2.314 34 L HA 0.246 4.586 4.340 0.000 0.000 0.275 34 L C -0.960 175.897 176.870 -0.022 0.000 1.068 34 L CA -0.355 54.475 54.840 -0.017 0.000 0.894 34 L CB 1.229 43.280 42.059 -0.013 0.000 1.275 34 L HN 0.300 nan 8.230 nan 0.000 0.432 35 V N 5.161 125.058 119.914 -0.028 0.000 2.415 35 V HA 0.405 4.525 4.120 0.000 0.000 0.267 35 V C 0.871 176.940 176.094 -0.042 0.000 1.042 35 V CA 0.065 62.345 62.300 -0.034 0.000 1.000 35 V CB 0.340 32.144 31.823 -0.033 0.000 1.015 35 V HN 0.868 nan 8.190 nan 0.000 0.478 36 A N 7.696 130.488 122.820 -0.047 0.000 2.280 36 A HA 0.788 5.108 4.320 0.000 0.000 0.320 36 A C -0.011 177.534 177.584 -0.065 0.000 1.366 36 A CA -0.666 51.336 52.037 -0.058 0.000 0.938 36 A CB 0.286 19.248 19.000 -0.062 0.000 1.157 36 A HN 0.650 nan 8.150 nan 0.000 0.536 37 R N 1.766 122.228 120.500 -0.064 0.000 2.807 37 R HA 0.620 4.961 4.340 0.000 0.000 0.276 37 R C -0.715 175.547 176.300 -0.064 0.000 0.979 37 R CA -0.483 55.581 56.100 -0.060 0.000 0.928 37 R CB 2.064 32.336 30.300 -0.047 0.000 1.191 37 R HN 0.807 nan 8.270 nan 0.000 0.471 38 K N -0.072 120.297 120.400 -0.051 0.000 2.352 38 K HA 0.637 4.957 4.320 0.000 0.000 0.240 38 K C -0.497 176.091 176.600 -0.021 0.000 1.017 38 K CA -0.742 55.519 56.287 -0.043 0.000 0.851 38 K CB 2.269 34.745 32.500 -0.041 0.000 1.261 38 K HN 0.463 nan 8.250 nan 0.000 0.451 39 S N -0.616 115.080 115.700 -0.007 0.000 2.638 39 S HA 0.230 4.700 4.470 0.000 0.000 0.274 39 S C 0.068 174.667 174.600 -0.003 0.000 1.157 39 S CA -0.696 57.513 58.200 0.014 0.000 0.826 39 S CB 1.145 64.383 63.200 0.064 0.000 1.139 39 S HN 0.646 nan 8.310 nan 0.000 0.474 40 N N 1.572 120.269 118.700 -0.006 0.000 2.104 40 N HA -0.044 4.696 4.740 0.000 0.000 0.190 40 N C 1.057 176.535 175.510 -0.053 0.000 1.024 40 N CA 1.446 54.484 53.050 -0.021 0.000 0.853 40 N CB -0.145 38.332 38.487 -0.016 0.000 1.008 40 N HN 0.546 nan 8.380 nan 0.000 0.424 41 K N -1.215 119.127 120.400 -0.096 0.000 2.348 41 K HA 0.113 4.433 4.320 0.000 0.000 0.194 41 K C 0.184 176.549 176.600 -0.391 0.000 1.052 41 K CA 0.302 56.439 56.287 -0.250 0.000 1.004 41 K CB 0.550 32.847 32.500 -0.337 0.000 0.873 41 K HN 0.230 nan 8.250 nan 0.000 0.523 42 H N -0.950 118.120 119.070 -0.001 0.000 2.869 42 H HA 0.444 5.000 4.556 0.000 0.000 0.342 42 H C -1.061 174.181 175.328 -0.145 0.000 1.250 42 H CA -0.823 55.184 56.048 -0.068 0.000 1.217 42 H CB 1.986 31.703 29.762 -0.075 0.000 1.917 42 H HN -0.319 nan 8.280 nan 0.000 0.586 43 V N 1.349 121.209 119.914 -0.090 0.000 2.612 43 V HA 0.278 4.398 4.120 0.000 0.000 0.301 43 V C -0.372 175.564 176.094 -0.263 0.000 1.059 43 V CA -0.637 61.580 62.300 -0.138 0.000 0.886 43 V CB 2.570 34.348 31.823 -0.074 0.000 1.007 43 V HN 0.629 nan 8.190 nan 0.000 0.426 44 R N 4.011 124.380 120.500 -0.218 0.000 2.664 44 R HA 0.894 5.234 4.340 0.000 0.000 0.286 44 R C -0.746 175.495 176.300 -0.098 0.000 0.967 44 R CA -0.145 55.846 56.100 -0.181 0.000 0.933 44 R CB 1.937 32.161 30.300 -0.126 0.000 1.146 44 R HN 0.823 nan 8.270 nan 0.000 0.468 45 A N 3.919 126.695 122.820 -0.074 0.000 2.446 45 A HA 0.380 4.700 4.320 0.000 0.000 0.282 45 A C -1.390 176.168 177.584 -0.042 0.000 1.102 45 A CA -0.710 51.291 52.037 -0.060 0.000 0.737 45 A CB 1.465 20.421 19.000 -0.074 0.000 1.212 45 A HN 0.756 nan 8.150 nan 0.000 0.434 46 Q N 1.178 120.957 119.800 -0.034 0.000 2.387 46 Q HA 0.655 4.995 4.340 0.000 0.000 0.273 46 Q C -1.181 174.804 176.000 -0.025 0.000 1.089 46 Q CA -0.720 55.069 55.803 -0.024 0.000 0.824 46 Q CB 2.810 31.537 28.738 -0.017 0.000 1.367 46 Q HN 0.671 nan 8.270 nan 0.000 0.443 47 L N 2.485 123.696 121.223 -0.021 0.000 2.337 47 L HA 0.443 4.783 4.340 0.000 0.000 0.269 47 L C -1.053 175.808 176.870 -0.014 0.000 1.018 47 L CA -0.659 54.169 54.840 -0.019 0.000 0.876 47 L CB 1.233 43.280 42.059 -0.020 0.000 1.236 47 L HN 0.374 nan 8.230 nan 0.000 0.436 48 V N 1.733 121.639 119.914 -0.014 0.000 2.539 48 V HA 0.492 4.612 4.120 0.000 0.000 0.292 48 V C 0.376 176.464 176.094 -0.009 0.000 1.045 48 V CA -0.290 62.003 62.300 -0.012 0.000 0.945 48 V CB 1.880 33.694 31.823 -0.014 0.000 0.993 48 V HN 0.637 nan 8.190 nan 0.000 0.464 49 T N 3.117 117.667 114.554 -0.006 0.000 2.930 49 T HA 0.636 4.986 4.350 0.000 0.000 0.290 49 T C -0.994 173.705 174.700 -0.002 0.000 1.052 49 T CA -0.519 61.579 62.100 -0.004 0.000 1.017 49 T CB 1.381 70.247 68.868 -0.003 0.000 1.137 49 T HN 0.357 nan 8.240 nan 0.000 0.511 50 L N 2.317 123.540 121.223 0.000 0.000 2.349 50 L HA 0.711 5.051 4.340 0.000 0.000 0.275 50 L C 0.633 177.505 176.870 0.004 0.000 1.115 50 L CA 0.531 55.373 54.840 0.003 0.000 0.820 50 L CB 0.815 42.877 42.059 0.004 0.000 1.135 50 L HN 0.814 nan 8.230 nan 0.000 0.445 51 G N 3.389 112.192 108.800 0.006 0.000 2.642 51 G HA2 0.555 4.515 3.960 0.000 0.000 0.293 51 G HA3 0.555 4.515 3.960 0.000 0.000 0.293 51 G C -2.268 172.636 174.900 0.007 0.000 1.341 51 G CA -0.804 44.299 45.100 0.005 0.000 0.916 51 G HN 0.490 nan 8.290 nan 0.000 0.474 52 P HA -0.050 nan 4.420 nan 0.000 0.216 52 P C 0.961 178.266 177.300 0.007 0.000 1.150 52 P CA 1.022 64.125 63.100 0.006 0.000 0.837 52 P CB 0.345 32.048 31.700 0.004 0.000 0.786 53 N N -1.465 117.240 118.700 0.008 0.000 2.177 53 N HA 0.283 5.023 4.740 0.000 0.000 0.218 53 N C 0.791 176.309 175.510 0.013 0.000 1.182 53 N CA 0.626 53.682 53.050 0.010 0.000 0.882 53 N CB 1.631 40.123 38.487 0.007 0.000 1.052 53 N HN 0.156 nan 8.380 nan 0.000 0.519 54 G N 0.253 109.061 108.800 0.013 0.000 2.368 54 G HA2 -0.079 3.881 3.960 0.000 0.000 0.302 54 G HA3 -0.079 3.881 3.960 0.000 0.000 0.302 54 G C -1.951 172.955 174.900 0.010 0.000 1.329 54 G CA -0.856 44.253 45.100 0.015 0.000 0.935 54 G HN -0.081 nan 8.290 nan 0.000 0.590 55 D N 0.536 120.941 120.400 0.007 0.000 2.382 55 D HA 0.396 5.036 4.640 0.000 0.000 0.240 55 D C -0.461 175.839 176.300 0.001 0.000 1.146 55 D CA 0.514 54.515 54.000 0.002 0.000 0.897 55 D CB 0.878 41.676 40.800 -0.004 0.000 1.197 55 D HN 0.281 nan 8.370 nan 0.000 0.432 56 D N 0.616 121.016 120.400 -0.001 0.000 2.425 56 D HA 0.177 4.818 4.640 0.000 0.000 0.240 56 D C -0.517 175.781 176.300 -0.003 0.000 1.080 56 D CA -0.322 53.677 54.000 -0.001 0.000 0.836 56 D CB 1.433 42.233 40.800 -0.001 0.000 1.125 56 D HN 0.020 nan 8.370 nan 0.000 0.525 57 T N 2.967 117.519 114.554 -0.003 0.000 2.723 57 T HA 0.144 4.494 4.350 0.000 0.000 0.297 57 T C 1.444 176.141 174.700 -0.004 0.000 0.925 57 T CA -0.344 61.754 62.100 -0.005 0.000 1.030 57 T CB 0.791 69.657 68.868 -0.004 0.000 0.905 57 T HN 0.103 nan 8.240 nan 0.000 0.502 58 L N 2.572 123.791 121.223 -0.006 0.000 2.477 58 L HA 0.500 4.840 4.340 0.000 0.000 0.220 58 L C 1.122 177.989 176.870 -0.006 0.000 1.106 58 L CA 0.403 55.240 54.840 -0.005 0.000 0.851 58 L CB -0.248 41.807 42.059 -0.006 0.000 0.994 58 L HN 0.748 nan 8.230 nan 0.000 0.462 59 A N -1.263 121.552 122.820 -0.008 0.000 2.555 59 A HA 0.710 5.030 4.320 0.000 0.000 0.297 59 A C -0.511 177.065 177.584 -0.013 0.000 1.060 59 A CA -0.029 52.001 52.037 -0.010 0.000 0.710 59 A CB 1.123 20.113 19.000 -0.016 0.000 1.282 59 A HN 0.004 nan 8.150 nan 0.000 0.399 60 S N 0.437 116.132 115.700 -0.009 0.000 2.638 60 S HA 0.990 5.461 4.470 0.000 0.000 0.274 60 S C -0.600 173.997 174.600 -0.005 0.000 1.157 60 S CA -0.163 58.033 58.200 -0.007 0.000 0.826 60 S CB 1.760 64.963 63.200 0.005 0.000 1.139 60 S HN 2.544 nan 8.310 nan 0.000 0.474 61 A N 1.246 124.063 122.820 -0.005 0.000 2.517 61 A HA 0.727 5.047 4.320 0.000 0.000 0.297 61 A C -1.485 176.113 177.584 0.024 0.000 1.050 61 A CA -0.528 51.508 52.037 -0.001 0.000 0.694 61 A CB 1.300 20.269 19.000 -0.052 0.000 1.277 61 A HN 0.983 nan 8.150 nan 0.000 0.400 62 H N 1.695 120.727 119.070 -0.063 0.000 2.538 62 H HA 0.423 4.979 4.556 0.000 0.000 0.353 62 H C 1.242 176.518 175.328 -0.087 0.000 1.109 62 H CA 0.309 56.307 56.048 -0.082 0.000 1.192 62 H CB 2.394 32.090 29.762 -0.110 0.000 1.555 62 H HN 0.809 nan 8.280 nan 0.000 0.518 63 S N 2.298 117.924 115.700 -0.123 0.000 2.465 63 S HA -0.212 4.259 4.470 0.000 0.000 0.241 63 S C 1.927 176.635 174.600 0.179 0.000 1.000 63 S CA 1.420 59.628 58.200 0.014 0.000 0.964 63 S CB -0.292 62.940 63.200 0.054 0.000 0.763 63 S HN 0.625 nan 8.310 nan 0.000 0.512 64 S N 3.259 119.133 115.700 0.289 0.000 2.345 64 S HA -0.159 4.311 4.470 0.000 0.000 0.219 64 S C 1.479 176.138 174.600 0.098 0.000 1.031 64 S CA 0.946 59.200 58.200 0.090 0.000 0.984 64 S CB -1.031 61.980 63.200 -0.315 0.000 0.874 64 S HN 0.779 nan 8.310 nan 0.000 0.451 65 D N 1.065 121.507 120.400 0.069 0.000 2.396 65 D HA 0.025 4.665 4.640 0.000 0.000 0.255 65 D C 1.310 177.729 176.300 0.197 0.000 1.224 65 D CA -0.038 54.021 54.000 0.098 0.000 0.894 65 D CB 0.052 40.899 40.800 0.079 0.000 0.939 65 D HN 0.358 nan 8.370 nan 0.000 0.506 66 L N 0.860 122.179 121.223 0.160 0.000 2.202 66 L HA 0.198 4.538 4.340 0.000 0.000 0.205 66 L C 2.465 179.514 176.870 0.298 0.000 1.083 66 L CA 1.015 55.930 54.840 0.125 0.000 0.790 66 L CB -0.543 41.420 42.059 -0.160 0.000 0.942 66 L HN 0.105 nan 8.230 nan 0.000 0.452 67 A N -0.810 122.193 122.820 0.306 0.000 1.978 67 A HA -0.275 4.045 4.320 0.000 0.000 0.220 67 A C 2.183 179.892 177.584 0.208 0.000 1.170 67 A CA 1.669 53.892 52.037 0.309 0.000 0.636 67 A CB -0.727 18.405 19.000 0.221 0.000 0.810 67 A HN 0.574 nan 8.150 nan 0.000 0.448 68 E N -1.785 118.503 120.200 0.147 0.000 2.448 68 E HA -0.205 4.145 4.350 0.000 0.000 0.203 68 E C 0.290 176.751 176.600 -0.232 0.000 1.046 68 E CA 1.000 57.370 56.400 -0.051 0.000 0.871 68 E CB -0.127 29.509 29.700 -0.106 0.000 0.790 68 E HN 0.816 nan 8.360 nan 0.000 0.545 69 Y N -1.786 118.572 120.300 0.096 0.000 2.527 69 Y HA 0.338 4.888 4.550 0.000 0.000 0.247 69 Y C 1.089 177.080 175.900 0.151 0.000 1.138 69 Y CA 0.170 58.328 58.100 0.098 0.000 1.228 69 Y CB 1.868 40.371 38.460 0.071 0.000 1.252 69 Y HN 0.111 nan 8.280 nan 0.000 0.531 70 G N -1.066 107.914 108.800 0.301 0.000 2.151 70 G HA2 -0.223 3.738 3.960 0.000 0.000 0.140 70 G HA3 -0.223 3.738 3.960 0.000 0.000 0.140 70 G C -0.287 174.887 174.900 0.456 0.000 1.020 70 G CA -0.690 44.597 45.100 0.312 0.000 0.688 70 G HN 0.300 nan 8.290 nan 0.000 0.500 71 W N 1.277 122.654 121.300 0.129 0.000 2.311 71 W HA 0.583 5.243 4.660 0.000 0.000 0.310 71 W C 0.455 176.967 176.519 -0.012 0.000 1.274 71 W CA -0.047 57.289 57.345 -0.014 0.000 1.215 71 W CB 0.959 30.399 29.460 -0.033 0.000 1.227 71 W HN 0.263 nan 8.180 nan 0.000 0.523 72 E N 3.831 123.749 120.200 -0.470 0.000 2.758 72 E HA 0.293 4.643 4.350 0.000 0.000 0.215 72 E C -0.312 175.638 176.600 -1.084 0.000 0.985 72 E CA -0.044 56.088 56.400 -0.447 0.000 1.102 72 E CB 0.445 30.062 29.700 -0.138 0.000 1.042 72 E HN 0.367 nan 8.360 nan 0.000 0.480 73 A N 0.966 122.861 122.820 -1.541 0.000 2.344 73 A HA 0.712 5.032 4.320 0.000 0.000 0.307 73 A C -2.636 174.637 177.584 -0.518 0.000 1.151 73 A CA -1.584 49.665 52.037 -1.312 0.000 0.842 73 A CB 0.652 18.801 19.000 -1.418 0.000 1.350 73 A HN 0.005 nan 8.150 nan 0.000 0.459 74 P HA 0.091 nan 4.420 nan 0.000 0.270 74 P C 0.594 178.019 177.300 0.207 0.000 1.221 74 P CA 0.817 63.863 63.100 -0.090 0.000 0.788 74 P CB 0.419 32.009 31.700 -0.183 0.000 0.904 75 T N -3.839 110.806 114.554 0.153 0.000 3.091 75 T HA 0.291 4.641 4.350 0.000 0.000 0.277 75 T C 0.999 175.756 174.700 0.096 0.000 0.996 75 T CA -0.043 62.191 62.100 0.223 0.000 0.897 75 T CB -0.396 68.656 68.868 0.307 0.000 1.109 75 T HN 0.415 nan 8.240 nan 0.000 0.534 76 G N 2.158 110.982 108.800 0.040 0.000 4.291 76 G HA2 0.469 4.429 3.960 0.000 0.000 0.304 76 G HA3 0.469 4.429 3.960 0.000 0.000 0.304 76 G C -0.320 174.615 174.900 0.058 0.000 1.264 76 G CA -0.810 44.300 45.100 0.016 0.000 1.039 76 G HN 0.627 nan 8.290 nan 0.000 0.578 77 N N -1.578 117.184 118.700 0.103 0.000 2.701 77 N HA 0.442 5.182 4.740 0.000 0.000 0.290 77 N C 1.247 176.829 175.510 0.121 0.000 1.338 77 N CA -1.092 52.037 53.050 0.132 0.000 0.799 77 N CB 0.760 39.354 38.487 0.178 0.000 1.491 77 N HN -0.249 nan 8.380 nan 0.000 0.540 78 M N -0.754 118.929 119.600 0.138 0.000 2.065 78 M HA -0.013 4.467 4.480 0.000 0.000 0.259 78 M C -0.911 175.423 176.300 0.056 0.000 1.069 78 M CA 1.818 57.170 55.300 0.087 0.000 1.110 78 M CB -2.263 30.372 32.600 0.059 0.000 1.328 78 M HN 0.498 nan 8.290 nan 0.000 0.405 79 P HA -0.076 nan 4.420 nan 0.000 0.217 79 P C 1.891 179.257 177.300 0.109 0.000 1.150 79 P CA 1.340 64.380 63.100 -0.100 0.000 0.832 79 P CB -0.043 31.599 31.700 -0.097 0.000 0.787 80 S N -0.769 114.985 115.700 0.091 0.000 2.351 80 S HA -0.213 4.257 4.470 0.000 0.000 0.220 80 S C 1.987 176.564 174.600 -0.038 0.000 1.035 80 S CA 1.574 59.737 58.200 -0.063 0.000 1.031 80 S CB -1.160 62.080 63.200 0.067 0.000 0.928 80 S HN 0.068 nan 8.310 nan 0.000 0.433 81 A N 0.491 123.333 122.820 0.036 0.000 1.859 81 A HA -0.189 4.131 4.320 0.000 0.000 0.217 81 A C 2.015 179.641 177.584 0.069 0.000 1.198 81 A CA 2.155 54.211 52.037 0.033 0.000 0.629 81 A CB -1.550 17.479 19.000 0.048 0.000 0.830 81 A HN 0.789 nan 8.150 nan 0.000 0.446 82 Y N 0.560 120.884 120.300 0.040 0.000 2.081 82 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 82 Y C 2.076 178.007 175.900 0.052 0.000 1.163 82 Y CA 2.224 60.384 58.100 0.100 0.000 1.135 82 Y CB -0.351 38.253 38.460 0.241 0.000 0.970 82 Y HN 0.250 nan 8.280 nan 0.000 0.498 83 L N -0.715 120.737 121.223 0.382 0.000 2.012 83 L HA -0.276 4.064 4.340 0.000 0.000 0.210 83 L C 2.394 179.200 176.870 -0.106 0.000 1.073 83 L CA 1.965 56.876 54.840 0.118 0.000 0.748 83 L CB -1.129 40.858 42.059 -0.119 0.000 0.891 83 L HN 0.231 nan 8.230 nan 0.000 0.431 84 T N -0.302 114.176 114.554 -0.127 0.000 2.803 84 T HA -0.140 4.210 4.350 0.000 0.000 0.269 84 T C 1.808 176.426 174.700 -0.137 0.000 1.052 84 T CA 1.320 63.337 62.100 -0.138 0.000 1.136 84 T CB -0.514 68.281 68.868 -0.121 0.000 0.864 84 T HN 0.602 nan 8.240 nan 0.000 0.467 85 G N 1.287 109.993 108.800 -0.157 0.000 2.394 85 G HA2 -0.092 3.868 3.960 0.000 0.000 0.214 85 G HA3 -0.092 3.868 3.960 0.000 0.000 0.214 85 G C 1.494 176.261 174.900 -0.223 0.000 1.176 85 G CA 0.597 45.584 45.100 -0.188 0.000 0.786 85 G HN 0.431 nan 8.290 nan 0.000 0.533 86 L N 0.269 121.313 121.223 -0.297 0.000 2.046 86 L HA 0.048 4.388 4.340 0.000 0.000 0.208 86 L C 2.497 179.267 176.870 -0.167 0.000 1.077 86 L CA 1.563 56.258 54.840 -0.243 0.000 0.747 86 L CB -0.584 41.359 42.059 -0.193 0.000 0.896 86 L HN 0.187 nan 8.230 nan 0.000 0.432 87 L N 0.070 121.188 121.223 -0.175 0.000 1.994 87 L HA -0.089 4.251 4.340 0.000 0.000 0.208 87 L C 2.511 179.304 176.870 -0.128 0.000 1.071 87 L CA 2.243 56.971 54.840 -0.186 0.000 0.745 87 L CB -1.266 40.655 42.059 -0.231 0.000 0.892 87 L HN 0.289 nan 8.230 nan 0.000 0.431 88 A N -0.664 122.091 122.820 -0.109 0.000 1.930 88 A HA -0.025 4.295 4.320 0.000 0.000 0.217 88 A C 2.335 179.874 177.584 -0.075 0.000 1.175 88 A CA 1.405 53.396 52.037 -0.076 0.000 0.627 88 A CB -1.565 17.393 19.000 -0.069 0.000 0.815 88 A HN 0.546 nan 8.150 nan 0.000 0.443 89 G N 0.027 108.770 108.800 -0.095 0.000 2.440 89 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 89 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 89 G C 1.553 176.412 174.900 -0.068 0.000 1.154 89 G CA 1.130 46.179 45.100 -0.085 0.000 0.767 89 G HN 0.443 nan 8.290 nan 0.000 0.552 90 L N -0.449 120.729 121.223 -0.075 0.000 2.005 90 L HA -0.022 4.318 4.340 0.000 0.000 0.207 90 L C 3.120 179.966 176.870 -0.040 0.000 1.072 90 L CA 1.185 55.990 54.840 -0.057 0.000 0.744 90 L CB -0.465 41.553 42.059 -0.069 0.000 0.895 90 L HN 0.098 nan 8.230 nan 0.000 0.433 91 R N 0.063 120.538 120.500 -0.040 0.000 2.117 91 R HA -0.196 4.144 4.340 0.000 0.000 0.243 91 R C 2.419 178.708 176.300 -0.020 0.000 1.143 91 R CA 1.383 57.470 56.100 -0.021 0.000 0.968 91 R CB -0.584 29.707 30.300 -0.016 0.000 0.863 91 R HN 0.418 nan 8.270 nan 0.000 0.444 92 A N 0.906 123.709 122.820 -0.029 0.000 1.865 92 A HA -0.223 4.097 4.320 0.000 0.000 0.217 92 A C 2.057 179.629 177.584 -0.020 0.000 1.191 92 A CA 1.248 53.270 52.037 -0.025 0.000 0.623 92 A CB -0.414 18.566 19.000 -0.033 0.000 0.826 92 A HN 0.228 nan 8.150 nan 0.000 0.444 93 Q N -0.612 119.174 119.800 -0.024 0.000 2.061 93 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 93 Q C 2.010 178.002 176.000 -0.012 0.000 0.984 93 Q CA 1.552 57.343 55.803 -0.019 0.000 0.846 93 Q CB -0.429 28.296 28.738 -0.022 0.000 0.902 93 Q HN 0.631 nan 8.270 nan 0.000 0.421 94 E N 0.443 120.636 120.200 -0.011 0.000 2.097 94 E HA -0.144 4.206 4.350 0.000 0.000 0.196 94 E C 1.697 178.295 176.600 -0.004 0.000 1.000 94 E CA 1.192 57.590 56.400 -0.005 0.000 0.804 94 E CB -0.207 29.493 29.700 -0.000 0.000 0.740 94 E HN 0.337 nan 8.360 nan 0.000 0.454 95 A N -0.368 122.449 122.820 -0.005 0.000 2.239 95 A HA 0.153 4.473 4.320 0.000 0.000 0.209 95 A C 1.652 179.233 177.584 -0.005 0.000 1.171 95 A CA 1.316 53.350 52.037 -0.005 0.000 0.768 95 A CB -0.348 18.649 19.000 -0.006 0.000 0.790 95 A HN 0.310 nan 8.150 nan 0.000 0.478 96 G N -1.941 106.855 108.800 -0.006 0.000 2.141 96 G HA2 -0.182 3.778 3.960 0.000 0.000 0.242 96 G HA3 -0.182 3.778 3.960 0.000 0.000 0.242 96 G C 0.094 174.990 174.900 -0.007 0.000 0.982 96 G CA 0.089 45.186 45.100 -0.005 0.000 0.662 96 G HN 0.778 nan 8.290 nan 0.000 0.527 97 V N 0.694 120.603 119.914 -0.009 0.000 2.461 97 V HA 0.377 4.497 4.120 0.000 0.000 0.275 97 V C 1.145 177.232 176.094 -0.011 0.000 1.047 97 V CA 0.320 62.615 62.300 -0.010 0.000 0.955 97 V CB 1.490 33.306 31.823 -0.012 0.000 0.988 97 V HN 0.438 nan 8.190 nan 0.000 0.471 98 E N 3.035 123.230 120.200 -0.008 0.000 2.372 98 E HA 0.135 4.485 4.350 0.000 0.000 0.201 98 E C 0.270 176.866 176.600 -0.006 0.000 0.938 98 E CA 0.176 56.571 56.400 -0.008 0.000 0.944 98 E CB 0.911 30.608 29.700 -0.006 0.000 0.937 98 E HN 0.921 nan 8.360 nan 0.000 0.495 99 E N 0.029 120.226 120.200 -0.004 0.000 2.433 99 E HA 0.767 5.117 4.350 0.000 0.000 0.278 99 E C -1.200 175.400 176.600 -0.000 0.000 0.976 99 E CA -1.143 55.257 56.400 -0.000 0.000 0.793 99 E CB 2.382 32.084 29.700 0.004 0.000 1.311 99 E HN -0.007 nan 8.360 nan 0.000 0.460 100 A N 0.553 123.376 122.820 0.005 0.000 2.540 100 A HA 0.600 4.920 4.320 0.000 0.000 0.291 100 A C -1.585 176.007 177.584 0.014 0.000 1.083 100 A CA -0.647 51.393 52.037 0.004 0.000 0.650 100 A CB 1.419 20.416 19.000 -0.003 0.000 1.292 100 A HN 0.374 nan 8.150 nan 0.000 0.435 101 V N 0.392 120.315 119.914 0.014 0.000 2.769 101 V HA 0.584 4.705 4.120 0.000 0.000 0.312 101 V C -0.565 175.544 176.094 0.025 0.000 1.061 101 V CA -0.641 61.673 62.300 0.024 0.000 0.931 101 V CB 1.639 33.474 31.823 0.020 0.000 1.010 101 V HN 0.926 nan 8.190 nan 0.000 0.433 102 L N 3.470 124.720 121.223 0.044 0.000 2.315 102 L HA 0.477 4.817 4.340 0.000 0.000 0.283 102 L C -0.279 176.609 176.870 0.029 0.000 1.089 102 L CA 0.561 55.429 54.840 0.047 0.000 0.833 102 L CB 0.469 42.587 42.059 0.099 0.000 1.170 102 L HN 0.750 nan 8.230 nan 0.000 0.442 103 D N 5.238 125.639 120.400 0.003 0.000 2.381 103 D HA 0.190 4.830 4.640 0.000 0.000 0.235 103 D C 0.510 176.790 176.300 -0.034 0.000 1.068 103 D CA -0.347 53.644 54.000 -0.015 0.000 0.832 103 D CB 1.042 41.828 40.800 -0.024 0.000 1.101 103 D HN 0.647 nan 8.370 nan 0.000 0.515 104 I N 1.307 121.849 120.570 -0.046 0.000 3.914 104 I HA 0.428 4.598 4.170 0.000 0.000 0.333 104 I C 1.097 177.169 176.117 -0.075 0.000 1.449 104 I CA -0.276 60.975 61.300 -0.081 0.000 1.135 104 I CB 0.146 38.068 38.000 -0.130 0.000 1.073 104 I HN 0.446 nan 8.210 nan 0.000 0.401 105 G N 2.819 111.582 108.800 -0.060 0.000 2.634 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.309 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.309 105 G C 0.460 175.327 174.900 -0.055 0.000 1.265 105 G CA 0.712 45.776 45.100 -0.061 0.000 0.998 105 G HN 0.406 nan 8.290 nan 0.000 0.551 106 L N 1.443 122.636 121.223 -0.051 0.000 2.599 106 L HA 0.172 4.512 4.340 0.000 0.000 0.230 106 L C 1.290 178.133 176.870 -0.046 0.000 1.141 106 L CA -0.015 54.801 54.840 -0.040 0.000 0.877 106 L CB -0.718 41.323 42.059 -0.030 0.000 1.009 106 L HN 0.344 nan 8.230 nan 0.000 0.447 107 N N -0.701 117.960 118.700 -0.065 0.000 2.354 107 N HA 0.111 4.851 4.740 0.000 0.000 0.246 107 N C -0.138 175.317 175.510 -0.091 0.000 1.285 107 N CA 0.022 53.022 53.050 -0.083 0.000 0.925 107 N CB 0.633 39.052 38.487 -0.113 0.000 1.174 107 N HN -0.060 nan 8.380 nan 0.000 0.478 108 S N 0.882 116.523 115.700 -0.098 0.000 2.508 108 S HA 0.278 4.748 4.470 0.000 0.000 0.284 108 S C -2.125 172.391 174.600 -0.141 0.000 1.192 108 S CA -1.013 57.136 58.200 -0.085 0.000 1.070 108 S CB 1.461 64.630 63.200 -0.052 0.000 1.004 108 S HN 0.420 nan 8.310 nan 0.000 0.493 109 P HA 0.088 nan 4.420 nan 0.000 0.285 109 P C -0.429 176.929 177.300 0.097 0.000 1.521 109 P CA 0.080 63.148 63.100 -0.053 0.000 0.792 109 P CB -0.746 31.021 31.700 0.113 0.000 1.613 110 T N 2.388 116.942 114.554 0.000 0.000 2.853 110 T HA 0.111 4.461 4.350 0.000 0.000 0.298 110 T C -2.191 172.646 174.700 0.228 0.000 0.978 110 T CA -0.846 61.303 62.100 0.082 0.000 1.152 110 T CB -0.185 68.691 68.868 0.014 0.000 0.914 110 T HN 0.028 nan 8.240 nan 0.000 0.539 111 P HA 0.149 nan 4.420 nan 0.000 0.265 111 P C 1.030 178.453 177.300 0.205 0.000 1.187 111 P CA 0.719 63.970 63.100 0.251 0.000 0.766 111 P CB 0.268 32.032 31.700 0.108 0.000 0.820 112 G N 1.503 110.444 108.800 0.235 0.000 2.187 112 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 112 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 112 G C 0.437 175.413 174.900 0.128 0.000 1.000 112 G CA 0.185 45.373 45.100 0.146 0.000 0.718 112 G HN 0.563 nan 8.290 nan 0.000 0.519 113 S N -0.685 115.122 115.700 0.178 0.000 2.614 113 S HA 0.348 4.818 4.470 0.000 0.000 0.265 113 S C 1.647 176.260 174.600 0.021 0.000 1.303 113 S CA 0.090 58.302 58.200 0.020 0.000 1.000 113 S CB 1.184 64.308 63.200 -0.127 0.000 0.935 113 S HN 0.426 nan 8.310 nan 0.000 0.551 114 K N 0.891 121.279 120.400 -0.019 0.000 2.103 114 K HA -0.136 4.184 4.320 0.000 0.000 0.207 114 K C 2.031 178.619 176.600 -0.020 0.000 1.048 114 K CA 1.505 57.793 56.287 0.001 0.000 0.930 114 K CB -0.631 31.864 32.500 -0.008 0.000 0.716 114 K HN 0.601 nan 8.250 nan 0.000 0.444 115 V N -1.204 118.639 119.914 -0.118 0.000 2.332 115 V HA -0.240 3.880 4.120 0.000 0.000 0.248 115 V C 1.969 178.046 176.094 -0.028 0.000 1.055 115 V CA 1.564 63.777 62.300 -0.146 0.000 1.038 115 V CB -1.086 30.564 31.823 -0.288 0.000 0.651 115 V HN 0.173 nan 8.190 nan 0.000 0.450 116 F N 1.096 121.048 119.950 0.004 0.000 2.293 116 F HA 0.106 4.634 4.527 0.000 0.000 0.300 116 F C 2.720 178.535 175.800 0.024 0.000 1.086 116 F CA 0.741 58.749 58.000 0.012 0.000 1.375 116 F CB -0.299 38.714 39.000 0.022 0.000 1.045 116 F HN 0.261 nan 8.300 nan 0.000 0.516 117 A N 0.660 123.617 122.820 0.228 0.000 1.929 117 A HA -0.113 4.207 4.320 0.000 0.000 0.216 117 A C 2.113 179.759 177.584 0.103 0.000 1.176 117 A CA 1.095 53.258 52.037 0.209 0.000 0.628 117 A CB -0.844 18.271 19.000 0.192 0.000 0.816 117 A HN 0.364 nan 8.150 nan 0.000 0.444 118 I N -0.431 120.167 120.570 0.046 0.000 2.208 118 I HA -0.321 3.850 4.170 0.000 0.000 0.245 118 I C 2.829 178.907 176.117 -0.066 0.000 1.097 118 I CA 1.947 63.223 61.300 -0.039 0.000 1.363 118 I CB -0.380 37.597 38.000 -0.038 0.000 1.051 118 I HN 0.566 nan 8.210 nan 0.000 0.413 119 Q N 0.988 120.798 119.800 0.017 0.000 2.170 119 Q HA -0.263 4.078 4.340 0.000 0.000 0.203 119 Q C 2.096 178.051 176.000 -0.075 0.000 0.976 119 Q CA 1.627 57.434 55.803 0.007 0.000 0.858 119 Q CB -0.013 28.800 28.738 0.124 0.000 0.907 119 Q HN 0.490 nan 8.270 nan 0.000 0.433 120 E N -0.815 119.352 120.200 -0.055 0.000 2.072 120 E HA -0.130 4.221 4.350 0.000 0.000 0.190 120 E C 1.833 178.279 176.600 -0.256 0.000 0.982 120 E CA 0.891 57.242 56.400 -0.082 0.000 0.803 120 E CB -0.195 29.578 29.700 0.122 0.000 0.755 120 E HN 0.547 nan 8.360 nan 0.000 0.453 121 G N 1.052 109.517 108.800 -0.559 0.000 2.480 121 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 121 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 121 G C 1.669 176.299 174.900 -0.449 0.000 1.200 121 G CA 1.205 45.706 45.100 -1.000 0.000 0.782 121 G HN 0.403 nan 8.290 nan 0.000 0.554 122 A N 0.671 123.318 122.820 -0.287 0.000 1.917 122 A HA -0.052 4.268 4.320 0.000 0.000 0.219 122 A C 2.440 179.936 177.584 -0.145 0.000 1.182 122 A CA 1.572 53.503 52.037 -0.176 0.000 0.633 122 A CB -0.407 18.520 19.000 -0.121 0.000 0.819 122 A HN 0.424 nan 8.150 nan 0.000 0.448 123 I N -0.227 120.248 120.570 -0.159 0.000 2.179 123 I HA -0.241 3.930 4.170 0.000 0.000 0.242 123 I C 1.820 177.865 176.117 -0.119 0.000 1.088 123 I CA 1.584 62.798 61.300 -0.144 0.000 1.357 123 I CB -0.507 37.356 38.000 -0.228 0.000 1.051 123 I HN 0.249 nan 8.210 nan 0.000 0.409 124 D N 1.109 121.435 120.400 -0.123 0.000 2.218 124 D HA -0.124 4.516 4.640 0.000 0.000 0.204 124 D C 2.191 178.455 176.300 -0.061 0.000 0.976 124 D CA 1.362 55.320 54.000 -0.069 0.000 0.853 124 D CB -0.090 40.712 40.800 0.003 0.000 0.939 124 D HN 0.354 nan 8.370 nan 0.000 0.481 125 A N -0.140 122.627 122.820 -0.089 0.000 2.125 125 A HA 0.172 4.492 4.320 0.000 0.000 0.219 125 A C 1.926 179.478 177.584 -0.054 0.000 1.156 125 A CA 1.943 53.936 52.037 -0.073 0.000 0.671 125 A CB -0.129 18.814 19.000 -0.095 0.000 0.794 125 A HN 0.343 nan 8.150 nan 0.000 0.459 126 G N -2.989 105.779 108.800 -0.054 0.000 2.367 126 G HA2 -0.074 3.886 3.960 0.000 0.000 0.181 126 G HA3 -0.074 3.886 3.960 0.000 0.000 0.181 126 G C -0.124 174.755 174.900 -0.035 0.000 1.000 126 G CA -0.060 45.016 45.100 -0.039 0.000 0.693 126 G HN 0.317 nan 8.290 nan 0.000 0.480 127 L N 2.460 123.656 121.223 -0.045 0.000 2.416 127 L HA 0.430 4.771 4.340 0.000 0.000 0.272 127 L C 0.010 176.865 176.870 -0.025 0.000 1.161 127 L CA -0.216 54.604 54.840 -0.035 0.000 0.845 127 L CB 0.956 42.989 42.059 -0.043 0.000 1.119 127 L HN 0.138 nan 8.230 nan 0.000 0.464 128 D N 5.169 125.565 120.400 -0.005 0.000 2.347 128 D HA 0.373 5.013 4.640 0.000 0.000 0.235 128 D C -0.607 175.714 176.300 0.034 0.000 1.149 128 D CA 0.010 54.021 54.000 0.018 0.000 0.850 128 D CB 0.606 41.416 40.800 0.016 0.000 1.061 128 D HN 0.297 nan 8.370 nan 0.000 0.487 129 I N 3.677 124.291 120.570 0.074 0.000 2.582 129 I HA 0.227 4.398 4.170 0.000 0.000 0.292 129 I C -2.405 173.827 176.117 0.191 0.000 1.066 129 I CA -2.318 59.037 61.300 0.093 0.000 1.053 129 I CB 2.612 40.646 38.000 0.057 0.000 1.241 129 I HN 0.014 nan 8.210 nan 0.000 0.421 130 P HA 0.108 nan 4.420 nan 0.000 0.264 130 P C -1.130 176.211 177.300 0.069 0.000 1.229 130 P CA 0.483 63.605 63.100 0.036 0.000 0.780 130 P CB 0.077 31.784 31.700 0.011 0.000 0.808 131 H N 1.671 120.722 119.070 -0.033 0.000 2.959 131 H HA 0.534 5.090 4.556 0.000 0.000 0.296 131 H C -1.362 173.916 175.328 -0.083 0.000 1.421 131 H CA -0.904 55.109 56.048 -0.059 0.000 1.206 131 H CB 1.474 31.198 29.762 -0.063 0.000 1.891 131 H HN 0.162 nan 8.280 nan 0.000 0.573 132 N N 0.664 119.346 118.700 -0.031 0.000 2.581 132 N HA 0.054 4.794 4.740 0.000 0.000 0.279 132 N C -0.268 175.222 175.510 -0.033 0.000 1.124 132 N CA -0.254 52.741 53.050 -0.093 0.000 0.833 132 N CB 1.374 39.784 38.487 -0.128 0.000 1.338 132 N HN 0.533 nan 8.380 nan 0.000 0.533 133 D N 1.235 121.673 120.400 0.064 0.000 2.170 133 D HA -0.234 4.406 4.640 0.000 0.000 0.193 133 D C 0.279 176.558 176.300 -0.034 0.000 1.004 133 D CA 1.764 55.786 54.000 0.036 0.000 0.860 133 D CB 0.124 40.951 40.800 0.045 0.000 0.931 133 D HN 0.749 nan 8.370 nan 0.000 0.448 134 D N -0.323 120.048 120.400 -0.049 0.000 2.519 134 D HA 0.018 4.658 4.640 0.000 0.000 0.238 134 D C 0.896 177.149 176.300 -0.077 0.000 1.192 134 D CA -0.093 53.878 54.000 -0.047 0.000 0.835 134 D CB 0.480 41.262 40.800 -0.031 0.000 0.975 134 D HN 0.030 nan 8.370 nan 0.000 0.490 135 V N -0.286 119.535 119.914 -0.155 0.000 3.502 135 V HA 0.249 4.369 4.120 0.000 0.000 0.288 135 V C 0.167 176.118 176.094 -0.238 0.000 1.461 135 V CA -0.150 62.007 62.300 -0.237 0.000 1.029 135 V CB 0.056 31.600 31.823 -0.464 0.000 0.843 135 V HN 0.237 nan 8.190 nan 0.000 0.438 136 L N 0.985 122.116 121.223 -0.153 0.000 2.439 136 L HA 0.712 5.052 4.340 0.000 0.000 0.259 136 L C 0.796 177.693 176.870 0.045 0.000 1.129 136 L CA -0.070 54.753 54.840 -0.028 0.000 0.803 136 L CB 0.835 42.888 42.059 -0.010 0.000 1.161 136 L HN 0.173 nan 8.230 nan 0.000 0.462 137 A N 0.698 123.573 122.820 0.092 0.000 2.346 137 A HA 0.089 4.409 4.320 0.000 0.000 0.252 137 A C 0.426 178.070 177.584 0.100 0.000 1.089 137 A CA -0.318 51.759 52.037 0.068 0.000 0.797 137 A CB 0.060 19.082 19.000 0.038 0.000 1.047 137 A HN 0.872 nan 8.150 nan 0.000 0.494 138 D N 0.190 120.640 120.400 0.083 0.000 3.008 138 D HA -0.083 4.557 4.640 0.000 0.000 0.242 138 D C 0.894 177.341 176.300 0.245 0.000 1.222 138 D CA -0.135 53.943 54.000 0.129 0.000 0.883 138 D CB -0.534 40.313 40.800 0.079 0.000 1.110 138 D HN 0.807 nan 8.370 nan 0.000 0.455 139 W N 0.236 121.530 121.300 -0.011 0.000 0.900 139 W HA -0.467 4.193 4.660 0.000 0.000 0.229 139 W C 1.095 177.591 176.519 -0.039 0.000 1.073 139 W CA 1.593 58.930 57.345 -0.012 0.000 1.115 139 W CB -1.092 28.376 29.460 0.014 0.000 1.738 139 W HN 0.203 nan 8.180 nan 0.000 0.519 140 Q N 0.279 120.037 119.800 -0.072 0.000 2.061 140 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 140 Q C 2.018 177.909 176.000 -0.183 0.000 0.984 140 Q CA 2.334 58.023 55.803 -0.189 0.000 0.846 140 Q CB -0.822 27.883 28.738 -0.055 0.000 0.902 140 Q HN 0.608 nan 8.270 nan 0.000 0.421 141 R N 0.034 120.466 120.500 -0.114 0.000 2.120 141 R HA -0.100 4.240 4.340 0.000 0.000 0.234 141 R C 1.978 178.155 176.300 -0.206 0.000 1.123 141 R CA 1.642 57.646 56.100 -0.161 0.000 0.975 141 R CB 0.010 30.150 30.300 -0.267 0.000 0.866 141 R HN 0.208 nan 8.270 nan 0.000 0.446 142 T N 0.266 114.673 114.554 -0.245 0.000 2.821 142 T HA -0.072 4.278 4.350 0.000 0.000 0.267 142 T C 1.706 175.873 174.700 -0.888 0.000 1.046 142 T CA 1.209 63.103 62.100 -0.344 0.000 1.139 142 T CB -0.136 68.642 68.868 -0.150 0.000 0.871 142 T HN 0.349 nan 8.240 nan 0.000 0.454 143 R N 0.399 120.277 120.500 -1.038 0.000 2.148 143 R HA 0.088 4.429 4.340 0.000 0.000 0.227 143 R C 1.698 177.582 176.300 -0.693 0.000 1.103 143 R CA 0.891 56.208 56.100 -1.304 0.000 0.983 143 R CB -0.102 29.795 30.300 -0.671 0.000 0.874 143 R HN 0.516 nan 8.270 nan 0.000 0.451 144 G N -1.144 107.470 108.800 -0.309 0.000 2.145 144 G HA2 -0.219 3.741 3.960 0.000 0.000 0.176 144 G HA3 -0.219 3.741 3.960 0.000 0.000 0.176 144 G C 0.667 175.526 174.900 -0.069 0.000 1.013 144 G CA 0.108 45.162 45.100 -0.076 0.000 0.689 144 G HN 0.396 nan 8.290 nan 0.000 0.506 145 A N 0.773 123.594 122.820 0.003 0.000 1.898 145 A HA 0.012 4.332 4.320 0.000 0.000 0.216 145 A C 2.143 179.740 177.584 0.022 0.000 1.181 145 A CA 2.284 54.316 52.037 -0.008 0.000 0.620 145 A CB -0.778 18.213 19.000 -0.015 0.000 0.819 145 A HN 1.348 nan 8.150 nan 0.000 0.442 146 H N -0.525 118.514 119.070 -0.052 0.000 2.426 146 H HA -0.112 4.444 4.556 0.000 0.000 0.298 146 H C 1.886 177.223 175.328 0.015 0.000 1.107 146 H CA 1.645 57.677 56.048 -0.027 0.000 1.298 146 H CB -0.838 28.897 29.762 -0.045 0.000 1.377 146 H HN 0.514 nan 8.280 nan 0.000 0.519 147 I N 0.600 120.859 120.570 -0.519 0.000 2.480 147 I HA -0.025 4.145 4.170 0.000 0.000 0.251 147 I C 2.620 178.669 176.117 -0.114 0.000 1.124 147 I CA 0.918 62.046 61.300 -0.286 0.000 1.444 147 I CB -0.343 37.460 38.000 -0.329 0.000 1.098 147 I HN 0.287 nan 8.210 nan 0.000 0.428 148 A N 0.609 123.348 122.820 -0.135 0.000 1.858 148 A HA -0.253 4.067 4.320 0.000 0.000 0.216 148 A C 2.139 179.681 177.584 -0.070 0.000 1.190 148 A CA 1.894 53.858 52.037 -0.122 0.000 0.617 148 A CB -0.776 18.163 19.000 -0.101 0.000 0.827 148 A HN 0.518 nan 8.150 nan 0.000 0.443 149 E N -1.682 118.505 120.200 -0.022 0.000 2.118 149 E HA -0.230 4.120 4.350 0.000 0.000 0.195 149 E C 1.843 178.483 176.600 0.067 0.000 0.992 149 E CA 1.438 57.847 56.400 0.015 0.000 0.804 149 E CB -0.294 29.427 29.700 0.035 0.000 0.741 149 E HN 0.757 nan 8.360 nan 0.000 0.458 150 Y N 1.808 122.063 120.300 -0.075 0.000 2.352 150 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 150 Y C 1.816 177.673 175.900 -0.072 0.000 1.136 150 Y CA 1.264 59.328 58.100 -0.061 0.000 1.227 150 Y CB -0.036 38.386 38.460 -0.063 0.000 0.991 150 Y HN -0.033 nan 8.280 nan 0.000 0.545 151 D N -0.481 119.829 120.400 -0.151 0.000 2.347 151 D HA -0.114 4.526 4.640 0.000 0.000 0.213 151 D C 1.416 177.608 176.300 -0.180 0.000 0.985 151 D CA 0.465 54.313 54.000 -0.253 0.000 0.879 151 D CB 0.244 40.890 40.800 -0.258 0.000 0.919 151 D HN 0.360 nan 8.370 nan 0.000 0.526 152 E N 0.525 120.658 120.200 -0.113 0.000 2.150 152 E HA -0.082 4.268 4.350 0.000 0.000 0.193 152 E C 0.994 177.547 176.600 -0.078 0.000 0.985 152 E CA 0.786 57.138 56.400 -0.081 0.000 0.814 152 E CB -0.021 29.652 29.700 -0.045 0.000 0.752 152 E HN 0.366 nan 8.360 nan 0.000 0.466 153 Q N 0.371 120.121 119.800 -0.083 0.000 2.292 153 Q HA 0.058 4.398 4.340 0.000 0.000 0.247 153 Q C 0.623 176.543 176.000 -0.134 0.000 0.911 153 Q CA -0.476 55.282 55.803 -0.075 0.000 0.948 153 Q CB 0.092 28.813 28.738 -0.029 0.000 1.093 153 Q HN 0.172 nan 8.270 nan 0.000 0.428 154 L N 1.276 122.418 121.223 -0.135 0.000 1.953 154 L HA -0.267 4.073 4.340 0.000 0.000 0.246 154 L C 1.493 178.297 176.870 -0.110 0.000 1.050 154 L CA 2.663 57.418 54.840 -0.143 0.000 1.041 154 L CB -0.236 41.751 42.059 -0.120 0.000 0.983 154 L HN 0.650 nan 8.230 nan 0.000 0.478 155 E N -2.288 117.862 120.200 -0.083 0.000 4.459 155 E HA -0.226 4.124 4.350 0.000 0.000 0.312 155 E C -0.380 176.184 176.600 -0.060 0.000 0.670 155 E CA 1.111 57.474 56.400 -0.062 0.000 1.781 155 E CB -0.981 28.687 29.700 -0.054 0.000 1.823 155 E HN 0.706 nan 8.360 nan 0.000 0.453 156 E N 0.330 120.484 120.200 -0.077 0.000 2.343 156 E HA 0.336 4.686 4.350 0.000 0.000 0.286 156 E C -2.825 173.726 176.600 -0.082 0.000 0.915 156 E CA -1.842 54.519 56.400 -0.065 0.000 0.784 156 E CB 2.028 31.697 29.700 -0.051 0.000 1.251 156 E HN -0.058 nan 8.360 nan 0.000 0.407 157 P HA -0.094 nan 4.420 nan 0.000 0.260 157 P C 0.349 177.629 177.300 -0.034 0.000 1.172 157 P CA -0.030 63.033 63.100 -0.062 0.000 0.760 157 P CB 0.490 32.175 31.700 -0.025 0.000 0.773 158 L N 4.421 125.602 121.223 -0.071 0.000 2.201 158 L HA -0.027 4.313 4.340 0.000 0.000 0.212 158 L C 0.135 177.199 176.870 0.323 0.000 1.105 158 L CA 1.664 56.512 54.840 0.014 0.000 0.775 158 L CB -0.663 41.334 42.059 -0.104 0.000 0.913 158 L HN 0.252 nan 8.230 nan 0.000 0.440 159 Y N -0.301 119.982 120.300 -0.029 0.000 2.342 159 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 159 Y C 0.546 176.449 175.900 0.006 0.000 0.965 159 Y CA -1.733 56.374 58.100 0.012 0.000 1.159 159 Y CB 0.973 39.460 38.460 0.046 0.000 1.157 159 Y HN -0.133 nan 8.280 nan 0.000 0.486 160 S N 3.348 119.111 115.700 0.105 0.000 2.519 160 S HA 0.373 4.843 4.470 0.000 0.000 0.320 160 S C 1.217 175.852 174.600 0.058 0.000 1.179 160 S CA 0.782 59.016 58.200 0.056 0.000 1.173 160 S CB -0.849 62.364 63.200 0.021 0.000 1.224 160 S HN 1.117 nan 8.310 nan 0.000 0.542 161 G N 5.467 114.307 108.800 0.067 0.000 5.206 161 G HA2 -0.417 3.543 3.960 0.000 0.000 0.328 161 G HA3 -0.417 3.543 3.960 0.000 0.000 0.328 161 G C 0.363 175.332 174.900 0.115 0.000 1.382 161 G CA 0.649 45.788 45.100 0.065 0.000 0.994 161 G HN 0.806 nan 8.290 nan 0.000 0.800 162 D N -0.074 120.394 120.400 0.113 0.000 3.403 162 D HA -0.079 4.561 4.640 0.000 0.000 0.170 162 D C 0.792 177.271 176.300 0.298 0.000 1.134 162 D CA 2.876 56.985 54.000 0.183 0.000 0.950 162 D CB -0.775 40.174 40.800 0.249 0.000 0.503 162 D HN 1.429 nan 8.370 nan 0.000 0.496 163 F N -0.331 119.686 119.950 0.112 0.000 2.561 163 F HA 0.486 5.013 4.527 0.000 0.000 0.321 163 F C -0.326 175.519 175.800 0.075 0.000 1.065 163 F CA -0.689 57.351 58.000 0.067 0.000 0.934 163 F CB 1.691 40.715 39.000 0.039 0.000 1.215 163 F HN 0.692 nan 8.300 nan 0.000 0.471 164 D N 1.282 121.487 120.400 -0.325 0.000 10.615 164 D HA -0.197 4.443 4.640 0.000 0.000 0.361 164 D C -0.191 175.925 176.300 -0.307 0.000 3.007 164 D CA 1.089 54.821 54.000 -0.447 0.000 2.426 164 D CB -0.913 39.389 40.800 -0.830 0.000 1.099 164 D HN 1.050 nan 8.370 nan 0.000 1.009 165 A N -0.187 122.467 122.820 -0.276 0.000 2.026 165 A HA 0.652 4.972 4.320 0.000 0.000 0.201 165 A C 1.953 179.372 177.584 -0.274 0.000 1.318 165 A CA 1.065 52.974 52.037 -0.213 0.000 0.857 165 A CB -0.241 18.673 19.000 -0.142 0.000 0.939 165 A HN 1.414 nan 8.150 nan 0.000 0.476 166 A N 0.133 122.784 122.820 -0.282 0.000 2.345 166 A HA 0.431 4.751 4.320 0.000 0.000 0.225 166 A C -0.207 177.179 177.584 -0.330 0.000 1.243 166 A CA 0.297 52.175 52.037 -0.264 0.000 0.875 166 A CB -0.331 18.557 19.000 -0.187 0.000 0.929 166 A HN 0.435 nan 8.150 nan 0.000 0.502 167 D N -1.647 118.459 120.400 -0.490 0.000 10.869 167 D HA -0.172 4.469 4.640 0.000 0.000 0.365 167 D C -0.625 175.480 176.300 -0.325 0.000 3.075 167 D CA 1.190 54.859 54.000 -0.551 0.000 2.532 167 D CB -0.375 40.110 40.800 -0.525 0.000 1.131 167 D HN 0.294 nan 8.370 nan 0.000 0.972 168 L N 0.712 121.842 121.223 -0.155 0.000 2.518 168 L HA 0.241 4.581 4.340 0.000 0.000 0.262 168 L C -1.923 175.040 176.870 0.155 0.000 0.982 168 L CA -1.505 53.344 54.840 0.015 0.000 0.873 168 L CB 2.332 44.427 42.059 0.061 0.000 1.198 168 L HN 0.107 nan 8.230 nan 0.000 0.427 169 P HA -0.014 nan 4.420 nan 0.000 0.233 169 P C 0.768 178.197 177.300 0.216 0.000 1.167 169 P CA 0.611 63.776 63.100 0.109 0.000 0.770 169 P CB 0.520 32.213 31.700 -0.012 0.000 0.837 170 E N -1.784 118.520 120.200 0.173 0.000 2.107 170 E HA -0.163 4.187 4.350 0.000 0.000 0.191 170 E C 1.842 178.600 176.600 0.264 0.000 0.982 170 E CA 0.878 57.379 56.400 0.169 0.000 0.809 170 E CB -0.960 28.797 29.700 0.095 0.000 0.756 170 E HN 0.466 nan 8.360 nan 0.000 0.459 171 H N -1.232 117.950 119.070 0.188 0.000 2.457 171 H HA -0.166 4.390 4.556 0.000 0.000 0.297 171 H C 1.764 177.306 175.328 0.356 0.000 1.092 171 H CA 0.902 57.079 56.048 0.215 0.000 1.309 171 H CB 0.009 29.884 29.762 0.187 0.000 1.382 171 H HN 0.215 nan 8.280 nan 0.000 0.535 172 F N 1.801 121.957 119.950 0.343 0.000 2.084 172 F HA -0.206 4.321 4.527 0.000 0.000 0.296 172 F C 1.997 177.908 175.800 0.185 0.000 1.111 172 F CA 1.796 59.977 58.000 0.300 0.000 1.224 172 F CB -0.487 38.589 39.000 0.127 0.000 0.991 172 F HN 0.180 nan 8.300 nan 0.000 0.471 173 D N 0.497 120.914 120.400 0.028 0.000 2.104 173 D HA -0.214 4.426 4.640 0.000 0.000 0.194 173 D C 2.032 178.313 176.300 -0.032 0.000 0.994 173 D CA 1.892 55.827 54.000 -0.108 0.000 0.830 173 D CB -0.591 40.236 40.800 0.045 0.000 0.959 173 D HN 0.526 nan 8.370 nan 0.000 0.452 174 E N 0.359 120.617 120.200 0.098 0.000 2.097 174 E HA -0.201 4.149 4.350 0.000 0.000 0.196 174 E C 2.153 178.827 176.600 0.124 0.000 1.000 174 E CA 0.593 57.069 56.400 0.125 0.000 0.804 174 E CB -0.098 29.712 29.700 0.185 0.000 0.740 174 E HN 0.122 nan 8.360 nan 0.000 0.454 175 L N 1.155 122.474 121.223 0.160 0.000 2.023 175 L HA -0.109 4.231 4.340 0.000 0.000 0.205 175 L C 2.513 179.360 176.870 -0.039 0.000 1.073 175 L CA 1.708 56.622 54.840 0.123 0.000 0.745 175 L CB -0.419 41.766 42.059 0.210 0.000 0.900 175 L HN -0.071 nan 8.230 nan 0.000 0.435 176 R N -0.433 119.945 120.500 -0.202 0.000 2.103 176 R HA -0.271 4.069 4.340 0.000 0.000 0.242 176 R C 2.192 178.450 176.300 -0.069 0.000 1.142 176 R CA 1.891 57.879 56.100 -0.187 0.000 0.960 176 R CB -0.362 29.731 30.300 -0.346 0.000 0.858 176 R HN 0.483 nan 8.270 nan 0.000 0.439 177 E N 0.116 120.287 120.200 -0.047 0.000 2.070 177 E HA -0.169 4.181 4.350 0.000 0.000 0.197 177 E C 1.651 178.263 176.600 0.019 0.000 1.004 177 E CA 2.596 58.997 56.400 0.002 0.000 0.805 177 E CB -0.457 29.256 29.700 0.021 0.000 0.744 177 E HN 0.388 nan 8.360 nan 0.000 0.451 178 T N 1.048 115.624 114.554 0.036 0.000 2.652 178 T HA -0.140 4.210 4.350 0.000 0.000 0.267 178 T C 1.821 176.544 174.700 0.039 0.000 1.039 178 T CA 1.632 63.770 62.100 0.062 0.000 1.153 178 T CB -0.382 68.555 68.868 0.114 0.000 0.863 178 T HN 0.161 nan 8.240 nan 0.000 0.428 179 L N 0.534 121.750 121.223 -0.012 0.000 2.353 179 L HA 0.031 4.371 4.340 0.000 0.000 0.220 179 L C 1.505 178.356 176.870 -0.033 0.000 1.133 179 L CA 0.740 55.541 54.840 -0.066 0.000 0.798 179 L CB -0.594 41.383 42.059 -0.137 0.000 0.922 179 L HN 0.265 nan 8.230 nan 0.000 0.445 180 L N 1.092 122.310 121.223 -0.008 0.000 2.779 180 L HA 0.136 4.476 4.340 0.000 0.000 0.239 180 L C -0.549 176.326 176.870 0.009 0.000 1.245 180 L CA -0.060 54.780 54.840 -0.000 0.000 1.064 180 L CB -0.707 41.356 42.059 0.007 0.000 1.350 180 L HN 0.332 nan 8.230 nan 0.000 0.455 181 D N -1.940 118.470 120.400 0.015 0.000 2.266 181 D HA 0.202 4.842 4.640 0.000 0.000 0.174 181 D C 0.199 176.520 176.300 0.036 0.000 1.096 181 D CA 0.200 54.213 54.000 0.023 0.000 0.853 181 D CB 0.282 41.096 40.800 0.024 0.000 3.128 181 D HN 0.131 nan 8.370 nan 0.000 0.484 182 G N 3.503 112.323 108.800 0.034 0.000 2.565 182 G HA2 -0.169 3.791 3.960 0.000 0.000 0.295 182 G HA3 -0.169 3.791 3.960 0.000 0.000 0.295 182 G C -0.073 174.865 174.900 0.064 0.000 1.165 182 G CA 1.883 47.009 45.100 0.042 0.000 0.977 182 G HN 1.997 nan 8.290 nan 0.000 0.546 183 D N -0.319 120.128 120.400 0.079 0.000 10.496 183 D HA -0.166 4.474 4.640 0.000 0.000 0.332 183 D C 0.259 176.629 176.300 0.118 0.000 2.867 183 D CA 0.975 55.044 54.000 0.116 0.000 2.479 183 D CB -0.524 40.403 40.800 0.211 0.000 1.069 183 D HN 1.023 nan 8.370 nan 0.000 0.863 184 I N 1.360 121.986 120.570 0.093 0.000 2.938 184 I HA -0.038 4.132 4.170 0.000 0.000 0.285 184 I C 1.713 177.910 176.117 0.134 0.000 1.182 184 I CA 0.512 61.854 61.300 0.069 0.000 1.388 184 I CB -0.583 37.420 38.000 0.005 0.000 1.390 184 I HN 0.796 nan 8.210 nan 0.000 0.600 185 E N 1.680 121.937 120.200 0.095 0.000 2.586 185 E HA -0.217 4.134 4.350 0.000 0.000 0.259 185 E C -0.887 175.783 176.600 0.115 0.000 1.107 185 E CA 0.292 56.758 56.400 0.110 0.000 0.754 185 E CB -0.887 28.900 29.700 0.146 0.000 1.335 185 E HN 0.412 nan 8.360 nan 0.000 0.411 186 L N 0.000 121.274 121.223 0.085 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.867 54.840 0.045 0.000 0.813 186 L CB 0.000 42.083 42.059 0.040 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502