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 1w8s_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLTEKFLRIF ARRGKSIILA YDHGIEHGPA DFMDNPDSAD PEYILRLARD DATA SEQUENCE AGFDGVVFQR GIAEKYYDGS VPLILKLNGK TTLYNGEPVS VANCSVEEAV DATA SEQUENCE SLGASAVGYT IYPGSGFEWK MFEELARIKR DAVKFDLPLV VESFPRGGKV DATA SEQUENCE VNETAPEIVA YAARIALELG ADAMKIKYTG DPKTFSWAVK VAGKVPVLMS DATA SEQUENCE GGPKTKTEED FLKQVEGVLE AGALGIAVGR NVWQRRDALK FARALAELVY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.537 175.510 0.045 0.000 1.280 3 N CA 0.000 53.066 53.050 0.026 0.000 0.885 3 N CB 0.000 38.501 38.487 0.023 0.000 1.341 4 L N 1.301 122.551 121.223 0.046 0.000 2.341 4 L HA 0.046 4.386 4.340 0.001 0.000 0.214 4 L C 1.955 178.891 176.870 0.110 0.000 1.115 4 L CA 0.889 55.775 54.840 0.077 0.000 0.820 4 L CB -0.058 42.038 42.059 0.061 0.000 0.944 4 L HN 0.475 nan 8.230 nan 0.000 0.452 5 T N -0.379 114.217 114.554 0.070 0.000 2.746 5 T HA -0.189 4.162 4.350 0.001 0.000 0.267 5 T C 1.706 176.501 174.700 0.157 0.000 1.039 5 T CA 1.404 63.559 62.100 0.091 0.000 1.142 5 T CB -0.068 68.816 68.868 0.028 0.000 0.866 5 T HN 0.392 nan 8.240 nan 0.000 0.444 6 E N 0.694 120.958 120.200 0.106 0.000 2.077 6 E HA -0.133 4.218 4.350 0.001 0.000 0.193 6 E C 2.279 178.947 176.600 0.112 0.000 0.989 6 E CA 0.937 57.394 56.400 0.095 0.000 0.800 6 E CB -0.089 29.646 29.700 0.058 0.000 0.746 6 E HN 0.391 nan 8.360 nan 0.000 0.452 7 K N 0.548 121.020 120.400 0.120 0.000 2.009 7 K HA -0.214 4.107 4.320 0.001 0.000 0.210 7 K C 2.015 178.725 176.600 0.183 0.000 1.049 7 K CA 1.381 57.742 56.287 0.123 0.000 0.929 7 K CB -0.276 32.298 32.500 0.123 0.000 0.714 7 K HN 0.032 nan 8.250 nan 0.000 0.440 8 F N 1.614 121.641 119.950 0.128 0.000 2.091 8 F HA -0.227 4.301 4.527 0.001 0.000 0.299 8 F C 1.679 177.618 175.800 0.233 0.000 1.103 8 F CA 1.606 59.741 58.000 0.226 0.000 1.228 8 F CB -0.152 38.923 39.000 0.125 0.000 0.984 8 F HN 0.014 nan 8.300 nan 0.000 0.477 9 L N -0.321 121.047 121.223 0.242 0.000 2.109 9 L HA -0.153 4.188 4.340 0.001 0.000 0.207 9 L C 2.666 179.542 176.870 0.010 0.000 1.086 9 L CA 1.343 56.259 54.840 0.127 0.000 0.760 9 L CB -0.688 41.465 42.059 0.156 0.000 0.910 9 L HN 0.096 nan 8.230 nan 0.000 0.437 10 R N 0.796 121.301 120.500 0.007 0.000 2.081 10 R HA -0.163 4.178 4.340 0.001 0.000 0.235 10 R C 2.161 178.387 176.300 -0.124 0.000 1.131 10 R CA 1.594 57.670 56.100 -0.041 0.000 0.960 10 R CB -0.120 30.166 30.300 -0.022 0.000 0.856 10 R HN 0.322 nan 8.270 nan 0.000 0.436 11 I N -0.959 119.492 120.570 -0.198 0.000 2.494 11 I HA -0.097 4.074 4.170 0.001 0.000 0.250 11 I C 1.006 176.746 176.117 -0.629 0.000 1.112 11 I CA 0.770 61.807 61.300 -0.437 0.000 1.438 11 I CB 0.124 37.775 38.000 -0.582 0.000 1.111 11 I HN 0.083 nan 8.210 nan 0.000 0.431 12 F N 0.229 119.947 119.950 -0.386 0.000 2.678 12 F HA 0.401 4.928 4.527 0.001 0.000 0.305 12 F C 1.107 176.758 175.800 -0.249 0.000 1.090 12 F CA -0.030 57.715 58.000 -0.425 0.000 1.272 12 F CB 0.440 38.892 39.000 -0.914 0.000 1.060 12 F HN -0.096 nan 8.300 nan 0.000 0.576 13 A N 0.388 123.178 122.820 -0.049 0.000 2.897 13 A HA 0.258 4.579 4.320 0.001 0.000 0.230 13 A C 1.593 179.174 177.584 -0.005 0.000 0.896 13 A CA -0.550 51.502 52.037 0.025 0.000 1.114 13 A CB -0.382 18.668 19.000 0.084 0.000 1.230 13 A HN 0.304 nan 8.150 nan 0.000 0.481 14 R N -0.102 120.363 120.500 -0.058 0.000 2.127 14 R HA -0.077 4.263 4.340 0.001 0.000 0.238 14 R C 1.142 177.409 176.300 -0.054 0.000 1.134 14 R CA 1.560 57.620 56.100 -0.066 0.000 0.975 14 R CB -0.254 29.986 30.300 -0.101 0.000 0.865 14 R HN 0.374 nan 8.270 nan 0.000 0.447 15 R N 0.038 120.496 120.500 -0.069 0.000 2.313 15 R HA 0.106 4.447 4.340 0.001 0.000 0.199 15 R C 0.903 177.223 176.300 0.035 0.000 0.958 15 R CA 0.550 56.620 56.100 -0.051 0.000 1.047 15 R CB 0.498 30.700 30.300 -0.162 0.000 0.955 15 R HN 0.666 nan 8.270 nan 0.000 0.481 16 G N 0.176 109.006 108.800 0.050 0.000 2.234 16 G HA2 -0.221 3.740 3.960 0.001 0.000 0.235 16 G HA3 -0.221 3.740 3.960 0.001 0.000 0.235 16 G C -0.020 174.941 174.900 0.101 0.000 0.997 16 G CA -0.110 45.031 45.100 0.068 0.000 0.623 16 G HN 0.123 nan 8.290 nan 0.000 0.514 17 K N -0.090 120.403 120.400 0.156 0.000 2.444 17 K HA 0.801 5.122 4.320 0.001 0.000 0.252 17 K C -0.991 175.759 176.600 0.251 0.000 0.993 17 K CA -0.377 56.012 56.287 0.170 0.000 0.847 17 K CB 1.769 34.350 32.500 0.136 0.000 1.340 17 K HN 0.265 nan 8.250 nan 0.000 0.446 18 S N 0.829 116.633 115.700 0.172 0.000 2.538 18 S HA 0.711 5.182 4.470 0.001 0.000 0.288 18 S C -1.061 173.566 174.600 0.045 0.000 1.108 18 S CA -0.734 57.575 58.200 0.182 0.000 0.971 18 S CB 0.538 63.836 63.200 0.162 0.000 1.041 18 S HN 0.444 nan 8.310 nan 0.000 0.483 19 I N 5.071 125.657 120.570 0.028 0.000 2.447 19 I HA 0.460 4.631 4.170 0.001 0.000 0.287 19 I C -0.928 175.096 176.117 -0.155 0.000 1.023 19 I CA -0.718 60.428 61.300 -0.257 0.000 1.083 19 I CB 1.650 39.192 38.000 -0.764 0.000 1.245 19 I HN 0.450 nan 8.210 nan 0.000 0.434 20 I N 6.619 127.134 120.570 -0.092 0.000 2.378 20 I HA 0.280 4.450 4.170 0.001 0.000 0.291 20 I C -0.313 175.838 176.117 0.058 0.000 0.992 20 I CA -0.843 60.483 61.300 0.043 0.000 1.154 20 I CB 1.737 39.780 38.000 0.070 0.000 1.315 20 I HN 0.361 nan 8.210 nan 0.000 0.448 21 L N 6.614 127.952 121.223 0.191 0.000 2.283 21 L HA 0.478 4.818 4.340 0.001 0.000 0.287 21 L C 0.467 177.547 176.870 0.350 0.000 1.073 21 L CA -0.087 54.939 54.840 0.311 0.000 0.822 21 L CB 0.508 42.826 42.059 0.432 0.000 1.186 21 L HN 0.708 nan 8.230 nan 0.000 0.436 22 A N 4.856 127.926 122.820 0.417 0.000 2.366 22 A HA 0.365 4.685 4.320 0.001 0.000 0.272 22 A C -0.653 177.433 177.584 0.837 0.000 1.135 22 A CA -0.124 52.233 52.037 0.534 0.000 0.804 22 A CB -0.025 19.282 19.000 0.511 0.000 1.064 22 A HN 0.747 nan 8.150 nan 0.000 0.499 23 Y N 2.064 122.712 120.300 0.579 0.000 2.811 23 Y HA 0.167 4.718 4.550 0.001 0.000 0.245 23 Y C 0.467 176.650 175.900 0.471 0.000 1.041 23 Y CA -0.789 57.636 58.100 0.541 0.000 1.110 23 Y CB 0.662 39.359 38.460 0.394 0.000 1.212 23 Y HN 0.766 nan 8.280 nan 0.000 0.635 24 D N -2.218 118.419 120.400 0.396 0.000 2.328 24 D HA -0.060 4.581 4.640 0.001 0.000 0.226 24 D C 0.982 177.270 176.300 -0.020 0.000 1.066 24 D CA 0.398 54.461 54.000 0.104 0.000 0.861 24 D CB -0.351 40.478 40.800 0.048 0.000 0.912 24 D HN 0.426 nan 8.370 nan 0.000 0.521 25 H N 0.881 119.906 119.070 -0.075 0.000 2.457 25 H HA 0.060 4.616 4.556 0.001 0.000 0.297 25 H C 2.339 177.545 175.328 -0.204 0.000 1.092 25 H CA 1.442 57.403 56.048 -0.145 0.000 1.309 25 H CB -0.603 29.264 29.762 0.174 0.000 1.382 25 H HN 0.371 nan 8.280 nan 0.000 0.535 26 G N 0.154 108.924 108.800 -0.050 0.000 2.422 26 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 26 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 26 G C 1.738 176.597 174.900 -0.067 0.000 1.146 26 G CA 0.868 45.941 45.100 -0.046 0.000 0.769 26 G HN 0.485 nan 8.290 nan 0.000 0.547 27 I N -0.658 119.863 120.570 -0.080 0.000 2.494 27 I HA 0.054 4.224 4.170 0.001 0.000 0.250 27 I C 2.489 178.553 176.117 -0.088 0.000 1.112 27 I CA 0.643 61.901 61.300 -0.070 0.000 1.438 27 I CB 0.120 38.082 38.000 -0.062 0.000 1.111 27 I HN 0.007 nan 8.210 nan 0.000 0.431 28 E N 0.298 120.399 120.200 -0.166 0.000 2.072 28 E HA -0.218 4.133 4.350 0.001 0.000 0.191 28 E C 1.545 178.091 176.600 -0.091 0.000 0.985 28 E CA 1.668 57.941 56.400 -0.212 0.000 0.801 28 E CB -0.223 29.210 29.700 -0.445 0.000 0.750 28 E HN 0.729 nan 8.360 nan 0.000 0.452 29 H N -1.474 117.561 119.070 -0.059 0.000 3.058 29 H HA 0.353 4.910 4.556 0.001 0.000 0.258 29 H C 0.856 176.127 175.328 -0.095 0.000 1.015 29 H CA -0.145 55.866 56.048 -0.061 0.000 1.210 29 H CB 1.338 31.081 29.762 -0.032 0.000 1.481 29 H HN 0.204 nan 8.280 nan 0.000 0.492 30 G N 1.740 110.521 108.800 -0.032 0.000 2.795 30 G HA2 -0.206 3.754 3.960 0.001 0.000 0.664 30 G HA3 -0.206 3.754 3.960 0.001 0.000 0.664 30 G C -2.057 172.680 174.900 -0.273 0.000 1.381 30 G CA -0.339 44.704 45.100 -0.096 0.000 0.853 30 G HN 0.132 nan 8.290 nan 0.000 0.545 31 P HA 0.193 nan 4.420 nan 0.000 0.249 31 P C 1.678 178.799 177.300 -0.299 0.000 1.229 31 P CA 1.353 64.197 63.100 -0.427 0.000 0.788 31 P CB 0.086 31.810 31.700 0.040 0.000 1.072 32 A N 0.997 123.714 122.820 -0.172 0.000 1.978 32 A HA -0.218 4.103 4.320 0.001 0.000 0.220 32 A C 1.897 179.435 177.584 -0.076 0.000 1.170 32 A CA 1.930 53.918 52.037 -0.082 0.000 0.636 32 A CB -1.374 17.596 19.000 -0.050 0.000 0.810 32 A HN 0.066 nan 8.150 nan 0.000 0.448 33 D N -0.721 119.584 120.400 -0.159 0.000 2.203 33 D HA -0.167 4.474 4.640 0.001 0.000 0.199 33 D C 1.112 177.521 176.300 0.182 0.000 0.997 33 D CA 1.271 55.266 54.000 -0.008 0.000 0.863 33 D CB -0.336 40.484 40.800 0.033 0.000 0.928 33 D HN 0.532 nan 8.370 nan 0.000 0.458 34 F N -0.550 119.498 119.950 0.163 0.000 2.789 34 F HA 0.230 4.758 4.527 0.001 0.000 0.300 34 F C 2.095 177.931 175.800 0.061 0.000 1.132 34 F CA 0.033 58.089 58.000 0.094 0.000 1.404 34 F CB -0.613 38.372 39.000 -0.025 0.000 1.114 34 F HN -0.045 nan 8.300 nan 0.000 0.584 35 M N -0.351 119.367 119.600 0.198 0.000 2.319 35 M HA -0.143 4.338 4.480 0.001 0.000 0.265 35 M C 1.319 177.677 176.300 0.096 0.000 1.068 35 M CA 1.326 56.696 55.300 0.116 0.000 1.118 35 M CB -0.557 32.084 32.600 0.070 0.000 1.395 35 M HN -0.007 nan 8.290 nan 0.000 0.435 36 D N 1.029 121.499 120.400 0.116 0.000 2.123 36 D HA -0.115 4.526 4.640 0.001 0.000 0.196 36 D C 0.748 177.098 176.300 0.083 0.000 0.992 36 D CA 1.200 55.252 54.000 0.087 0.000 0.833 36 D CB -0.107 40.747 40.800 0.090 0.000 0.954 36 D HN 0.183 nan 8.370 nan 0.000 0.455 37 N N -1.125 117.648 118.700 0.121 0.000 2.690 37 N HA 0.206 4.947 4.740 0.001 0.000 0.255 37 N C -2.418 173.094 175.510 0.003 0.000 1.195 37 N CA -1.715 51.376 53.050 0.068 0.000 0.790 37 N CB 1.540 40.101 38.487 0.122 0.000 1.216 37 N HN -0.270 nan 8.380 nan 0.000 0.528 38 P HA -0.061 nan 4.420 nan 0.000 0.219 38 P C 0.454 177.625 177.300 -0.216 0.000 1.146 38 P CA 0.871 63.932 63.100 -0.064 0.000 0.808 38 P CB 0.375 32.047 31.700 -0.047 0.000 0.779 39 D N -0.683 119.491 120.400 -0.376 0.000 2.228 39 D HA -0.142 4.499 4.640 0.001 0.000 0.203 39 D C 1.941 177.753 176.300 -0.814 0.000 0.988 39 D CA 1.611 55.196 54.000 -0.692 0.000 0.864 39 D CB -0.649 39.437 40.800 -1.190 0.000 0.928 39 D HN 0.260 nan 8.370 nan 0.000 0.469 40 S N 0.137 115.489 115.700 -0.580 0.000 2.469 40 S HA -0.062 4.409 4.470 0.001 0.000 0.238 40 S C 2.005 176.108 174.600 -0.828 0.000 0.998 40 S CA 0.898 58.845 58.200 -0.422 0.000 0.957 40 S CB -0.161 63.015 63.200 -0.041 0.000 0.764 40 S HN 0.243 nan 8.310 nan 0.000 0.514 41 A N 1.066 123.421 122.820 -0.776 0.000 2.119 41 A HA 0.089 4.410 4.320 0.001 0.000 0.217 41 A C 1.034 178.293 177.584 -0.543 0.000 1.153 41 A CA 0.853 52.342 52.037 -0.913 0.000 0.692 41 A CB -0.404 18.373 19.000 -0.372 0.000 0.799 41 A HN 0.507 nan 8.150 nan 0.000 0.458 42 D N -0.684 119.461 120.400 -0.424 0.000 2.396 42 D HA 0.330 4.970 4.640 0.001 0.000 0.225 42 D C -1.988 174.072 176.300 -0.400 0.000 1.121 42 D CA -2.364 51.439 54.000 -0.328 0.000 0.853 42 D CB 1.333 42.016 40.800 -0.196 0.000 1.043 42 D HN -0.019 nan 8.370 nan 0.000 0.500 43 P HA -0.098 nan 4.420 nan 0.000 0.221 43 P C 0.814 177.883 177.300 -0.386 0.000 1.145 43 P CA 0.917 63.613 63.100 -0.673 0.000 0.795 43 P CB 0.383 31.426 31.700 -1.095 0.000 0.775 44 E N -1.498 118.554 120.200 -0.246 0.000 2.072 44 E HA -0.220 4.131 4.350 0.001 0.000 0.191 44 E C 1.937 178.521 176.600 -0.027 0.000 0.985 44 E CA 0.925 57.310 56.400 -0.025 0.000 0.801 44 E CB -0.683 29.055 29.700 0.064 0.000 0.750 44 E HN 0.330 nan 8.360 nan 0.000 0.452 45 Y N 1.756 121.948 120.300 -0.180 0.000 2.165 45 Y HA -0.248 4.302 4.550 0.001 0.000 0.286 45 Y C 2.043 177.833 175.900 -0.183 0.000 1.155 45 Y CA 1.339 59.341 58.100 -0.164 0.000 1.164 45 Y CB -0.048 38.303 38.460 -0.182 0.000 0.978 45 Y HN -0.051 nan 8.280 nan 0.000 0.513 46 I N 0.251 120.661 120.570 -0.267 0.000 2.226 46 I HA -0.301 3.870 4.170 0.001 0.000 0.245 46 I C 2.453 178.458 176.117 -0.186 0.000 1.100 46 I CA 1.402 62.485 61.300 -0.362 0.000 1.374 46 I CB -1.402 36.182 38.000 -0.693 0.000 1.057 46 I HN 0.377 nan 8.210 nan 0.000 0.413 47 L N 0.008 121.190 121.223 -0.068 0.000 2.083 47 L HA -0.183 4.157 4.340 0.001 0.000 0.209 47 L C 2.858 179.682 176.870 -0.077 0.000 1.083 47 L CA 1.211 56.058 54.840 0.012 0.000 0.752 47 L CB -0.460 41.658 42.059 0.098 0.000 0.899 47 L HN 0.182 nan 8.230 nan 0.000 0.433 48 R N -0.554 119.865 120.500 -0.134 0.000 2.073 48 R HA -0.186 4.154 4.340 0.001 0.000 0.234 48 R C 2.209 178.371 176.300 -0.230 0.000 1.134 48 R CA 1.270 57.273 56.100 -0.161 0.000 0.952 48 R CB -0.565 29.637 30.300 -0.164 0.000 0.850 48 R HN 0.177 nan 8.270 nan 0.000 0.433 49 L N 0.894 121.908 121.223 -0.349 0.000 1.989 49 L HA -0.178 4.162 4.340 0.001 0.000 0.211 49 L C 2.314 178.990 176.870 -0.324 0.000 1.071 49 L CA 2.139 56.756 54.840 -0.372 0.000 0.749 49 L CB -0.780 41.009 42.059 -0.450 0.000 0.890 49 L HN 0.154 nan 8.230 nan 0.000 0.431 50 A N -0.764 121.932 122.820 -0.208 0.000 1.933 50 A HA -0.253 4.067 4.320 0.001 0.000 0.218 50 A C 2.548 180.029 177.584 -0.172 0.000 1.175 50 A CA 1.891 53.839 52.037 -0.148 0.000 0.628 50 A CB -0.637 18.406 19.000 0.072 0.000 0.814 50 A HN 0.515 nan 8.150 nan 0.000 0.444 51 R N -0.477 119.944 120.500 -0.132 0.000 2.057 51 R HA -0.140 4.200 4.340 0.001 0.000 0.229 51 R C 1.383 177.598 176.300 -0.142 0.000 1.136 51 R CA 1.729 57.766 56.100 -0.105 0.000 0.952 51 R CB -0.364 29.886 30.300 -0.083 0.000 0.848 51 R HN 0.394 nan 8.270 nan 0.000 0.430 52 D N 0.313 120.609 120.400 -0.174 0.000 2.178 52 D HA -0.118 4.522 4.640 0.001 0.000 0.201 52 D C 1.479 177.659 176.300 -0.199 0.000 0.980 52 D CA 1.485 55.387 54.000 -0.163 0.000 0.842 52 D CB -0.083 40.623 40.800 -0.157 0.000 0.948 52 D HN 0.403 nan 8.370 nan 0.000 0.472 53 A N -0.320 122.293 122.820 -0.346 0.000 2.169 53 A HA 0.378 4.698 4.320 0.001 0.000 0.212 53 A C 1.713 179.142 177.584 -0.257 0.000 1.153 53 A CA 1.047 52.815 52.037 -0.449 0.000 0.756 53 A CB -0.217 18.152 19.000 -1.052 0.000 0.813 53 A HN 0.241 nan 8.150 nan 0.000 0.471 54 G N -1.151 107.549 108.800 -0.166 0.000 2.225 54 G HA2 -0.219 3.741 3.960 0.001 0.000 0.264 54 G HA3 -0.219 3.741 3.960 0.001 0.000 0.264 54 G C -0.109 174.934 174.900 0.239 0.000 1.060 54 G CA 0.113 45.218 45.100 0.008 0.000 0.833 54 G HN 0.202 nan 8.290 nan 0.000 0.498 55 F N 0.169 120.183 119.950 0.107 0.000 2.390 55 F HA 0.353 4.881 4.527 0.001 0.000 0.307 55 F C 1.599 177.460 175.800 0.103 0.000 1.227 55 F CA -0.965 57.137 58.000 0.170 0.000 1.179 55 F CB 0.379 39.457 39.000 0.131 0.000 1.280 55 F HN 0.069 nan 8.300 nan 0.000 0.548 56 D N -0.307 120.299 120.400 0.343 0.000 2.305 56 D HA 0.189 4.830 4.640 0.001 0.000 0.206 56 D C 0.863 177.287 176.300 0.208 0.000 0.974 56 D CA 0.773 54.884 54.000 0.185 0.000 0.871 56 D CB 0.745 41.660 40.800 0.191 0.000 0.947 56 D HN 0.545 nan 8.370 nan 0.000 0.516 57 G N 0.117 109.092 108.800 0.291 0.000 2.576 57 G HA2 0.461 4.422 3.960 0.001 0.000 0.290 57 G HA3 0.461 4.422 3.960 0.001 0.000 0.290 57 G C -1.377 173.641 174.900 0.197 0.000 1.442 57 G CA -0.491 44.798 45.100 0.316 0.000 0.792 57 G HN 0.012 nan 8.290 nan 0.000 0.491 58 V N -2.350 117.604 119.914 0.068 0.000 2.914 58 V HA 0.896 5.017 4.120 0.001 0.000 0.314 58 V C -0.582 175.418 176.094 -0.157 0.000 1.084 58 V CA -1.155 61.096 62.300 -0.082 0.000 0.963 58 V CB 1.667 33.245 31.823 -0.408 0.000 1.025 58 V HN 0.782 nan 8.190 nan 0.000 0.432 59 V N 3.930 123.841 119.914 -0.006 0.000 2.409 59 V HA 0.644 4.765 4.120 0.001 0.000 0.291 59 V C -0.927 175.370 176.094 0.340 0.000 1.020 59 V CA -0.105 62.251 62.300 0.094 0.000 0.848 59 V CB 0.993 32.920 31.823 0.172 0.000 0.990 59 V HN 0.731 nan 8.190 nan 0.000 0.430 60 F N 2.022 122.050 119.950 0.129 0.000 2.576 60 F HA 0.573 5.101 4.527 0.001 0.000 0.313 60 F C 0.363 176.203 175.800 0.066 0.000 1.078 60 F CA -1.480 56.599 58.000 0.131 0.000 0.921 60 F CB 2.129 41.203 39.000 0.124 0.000 1.232 60 F HN 0.389 nan 8.300 nan 0.000 0.459 61 Q N 1.745 121.681 119.800 0.227 0.000 2.443 61 Q HA 0.165 4.506 4.340 0.001 0.000 0.232 61 Q C 1.470 177.539 176.000 0.115 0.000 1.026 61 Q CA -0.286 55.584 55.803 0.112 0.000 0.924 61 Q CB 0.798 29.561 28.738 0.041 0.000 1.256 61 Q HN 0.744 nan 8.270 nan 0.000 0.519 62 R N -0.140 120.403 120.500 0.073 0.000 2.105 62 R HA -0.139 4.201 4.340 0.001 0.000 0.239 62 R C 1.766 178.107 176.300 0.069 0.000 1.135 62 R CA 1.826 57.967 56.100 0.067 0.000 0.967 62 R CB -0.839 29.483 30.300 0.037 0.000 0.861 62 R HN 0.667 nan 8.270 nan 0.000 0.442 63 G N 1.753 110.583 108.800 0.049 0.000 2.394 63 G HA2 -0.106 3.855 3.960 0.001 0.000 0.215 63 G HA3 -0.106 3.855 3.960 0.001 0.000 0.215 63 G C 1.485 176.430 174.900 0.076 0.000 1.165 63 G CA 0.577 45.706 45.100 0.048 0.000 0.784 63 G HN 0.154 nan 8.290 nan 0.000 0.535 64 I N 1.955 122.553 120.570 0.046 0.000 2.252 64 I HA -0.084 4.087 4.170 0.001 0.000 0.245 64 I C 3.236 179.404 176.117 0.085 0.000 1.102 64 I CA 1.117 62.416 61.300 -0.002 0.000 1.385 64 I CB -1.397 36.397 38.000 -0.344 0.000 1.064 64 I HN 0.247 nan 8.210 nan 0.000 0.414 65 A N 0.503 123.435 122.820 0.188 0.000 1.877 65 A HA -0.254 4.066 4.320 0.001 0.000 0.216 65 A C 2.398 180.146 177.584 0.273 0.000 1.186 65 A CA 1.931 54.187 52.037 0.365 0.000 0.620 65 A CB -0.756 18.406 19.000 0.270 0.000 0.822 65 A HN 0.504 nan 8.150 nan 0.000 0.443 66 E N -0.630 119.665 120.200 0.157 0.000 2.051 66 E HA -0.239 4.112 4.350 0.001 0.000 0.192 66 E C 1.799 178.431 176.600 0.054 0.000 0.991 66 E CA 1.565 58.025 56.400 0.100 0.000 0.799 66 E CB -0.023 29.710 29.700 0.054 0.000 0.748 66 E HN 0.408 nan 8.360 nan 0.000 0.449 67 K N -1.157 119.251 120.400 0.012 0.000 2.243 67 K HA -0.014 4.307 4.320 0.001 0.000 0.201 67 K C 0.847 177.206 176.600 -0.403 0.000 1.051 67 K CA 0.922 57.077 56.287 -0.220 0.000 0.970 67 K CB 0.185 32.491 32.500 -0.323 0.000 0.755 67 K HN 0.246 nan 8.250 nan 0.000 0.465 68 Y N -2.913 117.420 120.300 0.055 0.000 2.494 68 Y HA 0.198 4.749 4.550 0.001 0.000 0.271 68 Y C -0.099 175.906 175.900 0.176 0.000 1.113 68 Y CA -0.952 57.188 58.100 0.067 0.000 1.240 68 Y CB 0.162 38.615 38.460 -0.012 0.000 1.268 68 Y HN -0.165 nan 8.280 nan 0.000 0.510 69 Y N 3.873 124.354 120.300 0.302 0.000 2.526 69 Y HA 0.123 4.673 4.550 0.001 0.000 0.330 69 Y C 0.780 176.783 175.900 0.171 0.000 1.156 69 Y CA -0.407 57.883 58.100 0.316 0.000 1.419 69 Y CB 0.570 39.223 38.460 0.322 0.000 1.250 69 Y HN 0.303 nan 8.280 nan 0.000 0.540 70 D N 2.328 122.410 120.400 -0.530 0.000 2.503 70 D HA 0.173 4.814 4.640 0.001 0.000 0.218 70 D C 1.359 177.311 176.300 -0.580 0.000 1.183 70 D CA 0.365 54.125 54.000 -0.399 0.000 0.827 70 D CB -0.043 40.655 40.800 -0.170 0.000 1.034 70 D HN 0.859 nan 8.370 nan 0.000 0.510 71 G N 0.717 108.775 108.800 -1.238 0.000 2.179 71 G HA2 -0.359 3.602 3.960 0.001 0.000 0.260 71 G HA3 -0.359 3.602 3.960 0.001 0.000 0.260 71 G C 1.131 175.861 174.900 -0.284 0.000 0.977 71 G CA 0.823 45.552 45.100 -0.618 0.000 0.641 71 G HN 0.714 nan 8.290 nan 0.000 0.533 72 S N -1.621 113.912 115.700 -0.278 0.000 2.501 72 S HA 0.563 5.033 4.470 0.001 0.000 0.220 72 S C 0.655 175.230 174.600 -0.041 0.000 0.997 72 S CA 0.842 58.972 58.200 -0.117 0.000 0.919 72 S CB 0.788 63.927 63.200 -0.101 0.000 0.778 72 S HN 1.072 nan 8.310 nan 0.000 0.523 73 V N 2.165 122.097 119.914 0.030 0.000 2.888 73 V HA 0.472 4.593 4.120 0.001 0.000 0.309 73 V C -2.855 173.333 176.094 0.156 0.000 1.114 73 V CA -2.225 60.115 62.300 0.066 0.000 0.940 73 V CB 2.043 33.910 31.823 0.074 0.000 1.021 73 V HN 0.022 nan 8.190 nan 0.000 0.426 74 P HA 0.161 nan 4.420 nan 0.000 0.265 74 P C -0.990 176.388 177.300 0.131 0.000 1.187 74 P CA 0.020 63.115 63.100 -0.008 0.000 0.766 74 P CB 0.420 31.841 31.700 -0.466 0.000 0.820 75 L N 4.490 125.741 121.223 0.047 0.000 2.322 75 L HA 0.507 4.848 4.340 0.001 0.000 0.281 75 L C -0.955 175.939 176.870 0.041 0.000 1.014 75 L CA -0.290 54.453 54.840 -0.162 0.000 0.815 75 L CB 0.847 42.436 42.059 -0.782 0.000 1.247 75 L HN 0.227 nan 8.230 nan 0.000 0.421 76 I N 6.055 126.616 120.570 -0.015 0.000 2.330 76 I HA 0.241 4.412 4.170 0.001 0.000 0.289 76 I C -0.775 175.328 176.117 -0.023 0.000 1.001 76 I CA -0.697 60.589 61.300 -0.022 0.000 1.193 76 I CB 1.532 39.478 38.000 -0.090 0.000 1.345 76 I HN 0.397 nan 8.210 nan 0.000 0.461 77 L N 7.370 128.590 121.223 -0.006 0.000 2.283 77 L HA 0.271 4.612 4.340 0.001 0.000 0.287 77 L C 0.128 177.021 176.870 0.038 0.000 1.073 77 L CA -0.464 54.389 54.840 0.022 0.000 0.822 77 L CB 0.647 42.709 42.059 0.005 0.000 1.186 77 L HN 0.527 nan 8.230 nan 0.000 0.436 78 K N 4.836 125.272 120.400 0.061 0.000 2.338 78 K HA 0.193 4.513 4.320 0.001 0.000 0.290 78 K C 0.604 177.225 176.600 0.035 0.000 1.069 78 K CA 0.179 56.492 56.287 0.043 0.000 0.941 78 K CB 0.396 32.926 32.500 0.051 0.000 1.023 78 K HN 0.696 nan 8.250 nan 0.000 0.477 79 L N 2.360 123.612 121.223 0.048 0.000 2.209 79 L HA -0.014 4.327 4.340 0.001 0.000 0.207 79 L C 0.826 177.718 176.870 0.036 0.000 1.094 79 L CA 0.172 55.054 54.840 0.070 0.000 0.790 79 L CB -0.560 41.589 42.059 0.150 0.000 0.932 79 L HN 0.726 nan 8.230 nan 0.000 0.447 80 N N 0.273 118.941 118.700 -0.054 0.000 2.671 80 N HA 0.634 5.375 4.740 0.001 0.000 0.303 80 N C -0.294 175.132 175.510 -0.140 0.000 1.277 80 N CA -0.172 52.790 53.050 -0.146 0.000 0.933 80 N CB 1.440 39.697 38.487 -0.383 0.000 1.190 80 N HN -0.056 nan 8.380 nan 0.000 0.600 81 G N -1.514 107.199 108.800 -0.145 0.000 2.498 81 G HA2 0.453 4.414 3.960 0.001 0.000 0.301 81 G HA3 0.453 4.414 3.960 0.001 0.000 0.301 81 G C -1.746 173.088 174.900 -0.110 0.000 1.577 81 G CA -0.888 44.147 45.100 -0.108 0.000 0.868 81 G HN 0.934 nan 8.290 nan 0.000 0.599 82 K N -1.184 119.167 120.400 -0.083 0.000 2.439 82 K HA 0.902 5.223 4.320 0.001 0.000 0.260 82 K C -0.180 176.387 176.600 -0.053 0.000 1.032 82 K CA -0.763 55.462 56.287 -0.103 0.000 0.882 82 K CB 1.986 34.407 32.500 -0.132 0.000 1.420 82 K HN 0.795 nan 8.250 nan 0.000 0.455 83 T N -2.669 111.867 114.554 -0.031 0.000 2.950 83 T HA 0.233 4.583 4.350 0.001 0.000 0.288 83 T C 0.985 175.724 174.700 0.064 0.000 1.035 83 T CA -0.252 61.857 62.100 0.015 0.000 1.028 83 T CB 1.318 70.198 68.868 0.020 0.000 1.109 83 T HN 0.721 nan 8.240 nan 0.000 0.514 84 T N -0.352 114.241 114.554 0.065 0.000 3.085 84 T HA 0.095 4.446 4.350 0.001 0.000 0.263 84 T C 1.858 176.586 174.700 0.047 0.000 1.127 84 T CA 0.225 62.360 62.100 0.059 0.000 1.103 84 T CB -0.622 68.272 68.868 0.044 0.000 0.921 84 T HN 0.535 nan 8.240 nan 0.000 0.510 85 L N -0.584 120.672 121.223 0.054 0.000 2.201 85 L HA 0.135 4.476 4.340 0.001 0.000 0.212 85 L C 1.281 178.191 176.870 0.067 0.000 1.105 85 L CA 0.381 55.247 54.840 0.044 0.000 0.775 85 L CB -0.695 41.388 42.059 0.040 0.000 0.913 85 L HN 0.326 nan 8.230 nan 0.000 0.440 86 Y N 1.169 121.451 120.300 -0.030 0.000 2.526 86 Y HA -0.072 4.478 4.550 0.001 0.000 0.330 86 Y C 1.077 176.957 175.900 -0.034 0.000 1.156 86 Y CA 0.342 58.424 58.100 -0.030 0.000 1.419 86 Y CB 0.213 38.649 38.460 -0.040 0.000 1.250 86 Y HN 0.010 nan 8.280 nan 0.000 0.540 87 N N 2.791 121.108 118.700 -0.638 0.000 2.184 87 N HA 0.160 4.900 4.740 0.001 0.000 0.206 87 N C 0.554 175.684 175.510 -0.633 0.000 1.151 87 N CA -0.020 52.731 53.050 -0.497 0.000 0.878 87 N CB 0.261 38.584 38.487 -0.273 0.000 1.014 87 N HN 0.868 nan 8.380 nan 0.000 0.512 88 G N 0.275 108.342 108.800 -1.222 0.000 2.508 88 G HA2 0.078 4.039 3.960 0.001 0.000 0.278 88 G HA3 0.078 4.039 3.960 0.001 0.000 0.278 88 G C -0.045 174.759 174.900 -0.161 0.000 1.389 88 G CA -0.351 44.412 45.100 -0.561 0.000 1.050 88 G HN 0.099 nan 8.290 nan 0.000 0.522 89 E N 1.110 121.370 120.200 0.099 0.000 2.558 89 E HA 0.059 4.410 4.350 0.001 0.000 0.255 89 E C -2.017 174.811 176.600 0.379 0.000 0.968 89 E CA -0.993 55.513 56.400 0.177 0.000 0.939 89 E CB 0.452 30.229 29.700 0.127 0.000 0.921 89 E HN 0.058 nan 8.360 nan 0.000 0.477 90 P HA -0.031 nan 4.420 nan 0.000 0.261 90 P C -0.519 176.846 177.300 0.108 0.000 1.183 90 P CA 0.326 63.436 63.100 0.017 0.000 0.761 90 P CB 0.594 32.038 31.700 -0.425 0.000 0.785 91 V N 2.804 122.711 119.914 -0.012 0.000 3.048 91 V HA 0.657 4.778 4.120 0.001 0.000 0.303 91 V C -1.370 174.619 176.094 -0.175 0.000 1.214 91 V CA -0.399 61.826 62.300 -0.124 0.000 0.984 91 V CB 2.516 34.006 31.823 -0.556 0.000 1.054 91 V HN 0.473 nan 8.190 nan 0.000 0.430 92 S N 4.528 120.143 115.700 -0.141 0.000 2.720 92 S HA 0.679 5.150 4.470 0.001 0.000 0.278 92 S C -0.995 173.455 174.600 -0.249 0.000 1.172 92 S CA -0.003 58.084 58.200 -0.189 0.000 1.019 92 S CB 1.203 64.328 63.200 -0.124 0.000 1.049 92 S HN 1.806 nan 8.310 nan 0.000 0.483 93 V N 2.832 122.624 119.914 -0.204 0.000 2.850 93 V HA 0.999 5.120 4.120 0.001 0.000 0.315 93 V C 0.538 176.607 176.094 -0.042 0.000 1.064 93 V CA -0.766 61.470 62.300 -0.106 0.000 0.979 93 V CB 1.049 32.797 31.823 -0.125 0.000 1.039 93 V HN 1.096 nan 8.190 nan 0.000 0.452 94 A N 2.620 125.489 122.820 0.082 0.000 2.477 94 A HA 0.434 4.755 4.320 0.001 0.000 0.246 94 A C 0.680 178.276 177.584 0.019 0.000 1.078 94 A CA 0.234 52.327 52.037 0.095 0.000 0.770 94 A CB -0.539 18.549 19.000 0.146 0.000 1.011 94 A HN 1.321 nan 8.150 nan 0.000 0.494 95 N N 0.200 118.903 118.700 0.006 0.000 2.205 95 N HA 0.224 4.965 4.740 0.001 0.000 0.201 95 N C -0.348 175.165 175.510 0.004 0.000 1.128 95 N CA -0.023 53.024 53.050 -0.004 0.000 0.867 95 N CB 0.514 38.991 38.487 -0.016 0.000 0.996 95 N HN 0.468 nan 8.380 nan 0.000 0.503 96 C N 0.566 119.874 119.300 0.013 0.000 2.880 96 C HA 0.748 5.209 4.460 0.001 0.000 0.320 96 C C -0.416 174.575 174.990 0.001 0.000 1.176 96 C CA -0.629 58.392 59.018 0.006 0.000 1.390 96 C CB 0.887 28.633 27.740 0.009 0.000 1.846 96 C HN 0.522 nan 8.230 nan 0.000 0.478 97 S N 3.099 118.785 115.700 -0.023 0.000 2.672 97 S HA 0.473 4.943 4.470 0.001 0.000 0.276 97 S C 0.900 175.446 174.600 -0.091 0.000 1.207 97 S CA -0.459 57.714 58.200 -0.044 0.000 1.002 97 S CB 1.329 64.501 63.200 -0.047 0.000 0.998 97 S HN 0.781 nan 8.310 nan 0.000 0.542 98 V N 1.374 121.221 119.914 -0.113 0.000 2.332 98 V HA -0.193 3.928 4.120 0.001 0.000 0.248 98 V C 2.781 178.595 176.094 -0.466 0.000 1.055 98 V CA 2.443 64.624 62.300 -0.199 0.000 1.038 98 V CB -1.228 30.527 31.823 -0.113 0.000 0.651 98 V HN 1.072 nan 8.190 nan 0.000 0.450 99 E N 0.164 119.988 120.200 -0.628 0.000 2.085 99 E HA -0.284 4.067 4.350 0.001 0.000 0.194 99 E C 2.167 178.540 176.600 -0.379 0.000 0.994 99 E CA 1.807 57.703 56.400 -0.841 0.000 0.801 99 E CB -0.119 29.328 29.700 -0.422 0.000 0.743 99 E HN 0.724 nan 8.360 nan 0.000 0.453 100 E N 0.043 120.119 120.200 -0.206 0.000 2.110 100 E HA -0.193 4.158 4.350 0.001 0.000 0.193 100 E C 2.043 178.586 176.600 -0.096 0.000 0.988 100 E CA 0.870 57.206 56.400 -0.107 0.000 0.804 100 E CB -0.153 29.512 29.700 -0.058 0.000 0.745 100 E HN 0.388 nan 8.360 nan 0.000 0.458 101 A N 0.923 123.673 122.820 -0.117 0.000 1.908 101 A HA -0.182 4.138 4.320 0.001 0.000 0.218 101 A C 2.507 180.043 177.584 -0.080 0.000 1.181 101 A CA 1.350 53.339 52.037 -0.081 0.000 0.627 101 A CB -0.795 18.162 19.000 -0.073 0.000 0.818 101 A HN 0.131 nan 8.150 nan 0.000 0.445 102 V N -0.329 119.498 119.914 -0.145 0.000 2.287 102 V HA -0.243 3.878 4.120 0.001 0.000 0.248 102 V C 2.811 178.887 176.094 -0.031 0.000 1.053 102 V CA 2.429 64.675 62.300 -0.090 0.000 1.027 102 V CB -0.794 30.935 31.823 -0.157 0.000 0.646 102 V HN 0.677 nan 8.190 nan 0.000 0.447 103 S N -0.800 114.874 115.700 -0.045 0.000 2.423 103 S HA -0.025 4.445 4.470 0.001 0.000 0.231 103 S C 1.690 176.310 174.600 0.034 0.000 1.014 103 S CA 1.042 59.243 58.200 0.002 0.000 0.965 103 S CB -0.287 62.908 63.200 -0.008 0.000 0.785 103 S HN 0.559 nan 8.310 nan 0.000 0.495 104 L N 0.504 121.745 121.223 0.030 0.000 2.599 104 L HA 0.261 4.602 4.340 0.001 0.000 0.230 104 L C 1.634 178.569 176.870 0.108 0.000 1.141 104 L CA 0.499 55.382 54.840 0.072 0.000 0.877 104 L CB -0.287 41.802 42.059 0.049 0.000 1.009 104 L HN 0.546 nan 8.230 nan 0.000 0.447 105 G N -0.087 108.761 108.800 0.080 0.000 2.134 105 G HA2 -0.203 3.757 3.960 0.001 0.000 0.209 105 G HA3 -0.203 3.757 3.960 0.001 0.000 0.209 105 G C 0.325 175.238 174.900 0.022 0.000 0.993 105 G CA -0.149 45.029 45.100 0.131 0.000 0.669 105 G HN 0.446 nan 8.290 nan 0.000 0.519 106 A N -0.008 122.787 122.820 -0.042 0.000 2.462 106 A HA 0.708 5.029 4.320 0.001 0.000 0.243 106 A C 1.388 178.998 177.584 0.043 0.000 1.076 106 A CA 1.168 53.177 52.037 -0.047 0.000 0.773 106 A CB 0.569 19.549 19.000 -0.032 0.000 1.010 106 A HN 0.909 nan 8.150 nan 0.000 0.493 107 S N 0.226 115.991 115.700 0.108 0.000 2.511 107 S HA 0.485 4.955 4.470 0.001 0.000 0.214 107 S C 0.593 175.369 174.600 0.293 0.000 0.997 107 S CA 0.583 58.889 58.200 0.177 0.000 0.908 107 S CB 0.011 63.281 63.200 0.116 0.000 0.803 107 S HN 1.309 nan 8.310 nan 0.000 0.504 108 A N 0.846 123.816 122.820 0.250 0.000 2.599 108 A HA 0.735 5.056 4.320 0.001 0.000 0.290 108 A C -1.169 176.460 177.584 0.075 0.000 1.101 108 A CA -0.751 51.395 52.037 0.181 0.000 0.674 108 A CB 0.888 20.007 19.000 0.199 0.000 1.277 108 A HN 0.442 nan 8.150 nan 0.000 0.419 109 V N -1.570 118.371 119.914 0.045 0.000 2.769 109 V HA 0.985 5.105 4.120 0.001 0.000 0.312 109 V C 0.159 176.257 176.094 0.007 0.000 1.061 109 V CA -0.014 62.299 62.300 0.022 0.000 0.931 109 V CB 1.427 33.261 31.823 0.019 0.000 1.010 109 V HN 1.810 nan 8.190 nan 0.000 0.433 110 G N 1.736 110.547 108.800 0.020 0.000 2.452 110 G HA2 0.659 4.620 3.960 0.001 0.000 0.324 110 G HA3 0.659 4.620 3.960 0.001 0.000 0.324 110 G C -2.028 172.920 174.900 0.080 0.000 1.214 110 G CA -0.736 44.372 45.100 0.013 0.000 0.947 110 G HN 1.137 nan 8.290 nan 0.000 0.478 111 Y N 0.912 121.153 120.300 -0.099 0.000 2.362 111 Y HA 0.480 5.031 4.550 0.001 0.000 0.326 111 Y C -0.029 175.776 175.900 -0.157 0.000 1.083 111 Y CA -0.590 57.447 58.100 -0.106 0.000 1.073 111 Y CB 1.994 40.401 38.460 -0.089 0.000 1.211 111 Y HN 0.568 nan 8.280 nan 0.000 0.433 112 T N 7.386 121.607 114.554 -0.556 0.000 2.832 112 T HA 0.512 4.863 4.350 0.001 0.000 0.296 112 T C -0.207 174.106 174.700 -0.645 0.000 0.968 112 T CA -0.143 61.629 62.100 -0.546 0.000 1.107 112 T CB -0.101 68.465 68.868 -0.502 0.000 0.916 112 T HN 0.537 nan 8.240 nan 0.000 0.517 113 I N -0.186 120.115 120.570 -0.448 0.000 2.646 113 I HA 0.612 4.782 4.170 0.001 0.000 0.299 113 I C -1.459 174.426 176.117 -0.387 0.000 1.036 113 I CA -1.398 59.727 61.300 -0.292 0.000 1.074 113 I CB 1.814 39.872 38.000 0.097 0.000 1.258 113 I HN 0.417 nan 8.210 nan 0.000 0.430 114 Y N 3.486 123.795 120.300 0.014 0.000 2.837 114 Y HA 0.490 5.041 4.550 0.001 0.000 0.356 114 Y C -2.531 173.357 175.900 -0.019 0.000 1.035 114 Y CA -2.923 55.194 58.100 0.028 0.000 1.165 114 Y CB 0.346 38.819 38.460 0.020 0.000 1.147 114 Y HN 0.363 nan 8.280 nan 0.000 0.628 115 P HA 0.113 nan 4.420 nan 0.000 0.264 115 P C 1.085 178.396 177.300 0.019 0.000 1.183 115 P CA 1.665 64.802 63.100 0.062 0.000 0.763 115 P CB 0.911 32.634 31.700 0.038 0.000 0.807 116 G N 1.612 110.403 108.800 -0.015 0.000 2.284 116 G HA2 -0.269 3.692 3.960 0.001 0.000 0.230 116 G HA3 -0.269 3.692 3.960 0.001 0.000 0.230 116 G C 0.636 175.542 174.900 0.009 0.000 1.021 116 G CA 0.215 45.313 45.100 -0.004 0.000 0.619 116 G HN 0.782 nan 8.290 nan 0.000 0.510 117 S N 1.082 116.793 115.700 0.020 0.000 2.563 117 S HA 0.414 4.885 4.470 0.001 0.000 0.284 117 S C 1.995 176.597 174.600 0.004 0.000 1.331 117 S CA 0.881 59.099 58.200 0.029 0.000 1.047 117 S CB 0.803 64.052 63.200 0.080 0.000 0.859 117 S HN 1.612 nan 8.310 nan 0.000 0.514 118 G N 2.819 111.611 108.800 -0.014 0.000 2.499 118 G HA2 -0.156 3.805 3.960 0.001 0.000 0.221 118 G HA3 -0.156 3.805 3.960 0.001 0.000 0.221 118 G C 0.712 175.536 174.900 -0.126 0.000 1.109 118 G CA 0.522 45.579 45.100 -0.071 0.000 0.749 118 G HN 0.756 nan 8.290 nan 0.000 0.568 119 F N 0.287 120.159 119.950 -0.130 0.000 2.639 119 F HA 0.213 4.741 4.527 0.001 0.000 0.300 119 F C 2.113 177.542 175.800 -0.619 0.000 1.109 119 F CA -0.021 57.689 58.000 -0.483 0.000 1.335 119 F CB 0.456 39.238 39.000 -0.364 0.000 1.014 119 F HN 0.279 nan 8.300 nan 0.000 0.537 120 E N 1.774 121.829 120.200 -0.242 0.000 2.097 120 E HA -0.260 4.091 4.350 0.001 0.000 0.196 120 E C 2.058 178.251 176.600 -0.679 0.000 1.000 120 E CA 2.218 58.328 56.400 -0.483 0.000 0.804 120 E CB -0.565 28.889 29.700 -0.410 0.000 0.740 120 E HN 0.672 nan 8.360 nan 0.000 0.454 121 W N 1.534 122.683 121.300 -0.252 0.000 2.342 121 W HA -0.167 4.494 4.660 0.001 0.000 0.297 121 W C 1.886 178.415 176.519 0.016 0.000 1.213 121 W CA 1.117 58.415 57.345 -0.079 0.000 1.251 121 W CB -0.712 28.761 29.460 0.022 0.000 1.136 121 W HN 0.073 nan 8.180 nan 0.000 0.526 122 K N 0.853 120.793 120.400 -0.766 0.000 2.057 122 K HA -0.146 4.175 4.320 0.001 0.000 0.206 122 K C 2.282 178.766 176.600 -0.194 0.000 1.050 122 K CA 1.953 57.869 56.287 -0.619 0.000 0.935 122 K CB -0.315 31.602 32.500 -0.973 0.000 0.715 122 K HN 0.097 nan 8.250 nan 0.000 0.439 123 M N -0.302 119.187 119.600 -0.184 0.000 2.236 123 M HA -0.042 4.439 4.480 0.001 0.000 0.266 123 M C 1.595 178.035 176.300 0.234 0.000 1.070 123 M CA 0.951 56.287 55.300 0.060 0.000 1.137 123 M CB -0.046 32.569 32.600 0.024 0.000 1.378 123 M HN 0.047 nan 8.290 nan 0.000 0.426 124 F N 0.762 120.750 119.950 0.064 0.000 2.134 124 F HA -0.155 4.373 4.527 0.001 0.000 0.299 124 F C 2.409 178.230 175.800 0.035 0.000 1.097 124 F CA 1.254 59.285 58.000 0.053 0.000 1.264 124 F CB -1.256 37.796 39.000 0.087 0.000 1.001 124 F HN 0.264 nan 8.300 nan 0.000 0.479 125 E N 0.226 120.586 120.200 0.266 0.000 2.058 125 E HA -0.268 4.083 4.350 0.001 0.000 0.194 125 E C 2.214 178.861 176.600 0.079 0.000 0.997 125 E CA 1.566 58.076 56.400 0.183 0.000 0.801 125 E CB -0.128 29.715 29.700 0.238 0.000 0.746 125 E HN 0.477 nan 8.360 nan 0.000 0.450 126 E N -0.118 120.107 120.200 0.042 0.000 2.072 126 E HA -0.198 4.153 4.350 0.001 0.000 0.191 126 E C 2.130 178.586 176.600 -0.239 0.000 0.985 126 E CA 0.787 57.150 56.400 -0.061 0.000 0.801 126 E CB -0.078 29.618 29.700 -0.006 0.000 0.750 126 E HN 0.193 nan 8.360 nan 0.000 0.452 127 L N 0.775 121.813 121.223 -0.308 0.000 2.127 127 L HA -0.123 4.218 4.340 0.001 0.000 0.211 127 L C 2.135 178.875 176.870 -0.217 0.000 1.089 127 L CA 2.029 56.606 54.840 -0.438 0.000 0.757 127 L CB -0.753 41.167 42.059 -0.232 0.000 0.899 127 L HN 0.197 nan 8.230 nan 0.000 0.434 128 A N -0.517 122.243 122.820 -0.099 0.000 1.908 128 A HA -0.227 4.094 4.320 0.001 0.000 0.218 128 A C 2.442 179.988 177.584 -0.063 0.000 1.181 128 A CA 1.851 53.852 52.037 -0.059 0.000 0.627 128 A CB -0.481 18.514 19.000 -0.008 0.000 0.818 128 A HN 0.503 nan 8.150 nan 0.000 0.445 129 R N -0.788 119.671 120.500 -0.068 0.000 2.073 129 R HA 0.035 4.376 4.340 0.001 0.000 0.229 129 R C 2.038 178.300 176.300 -0.062 0.000 1.120 129 R CA 1.408 57.480 56.100 -0.047 0.000 0.967 129 R CB -0.452 29.828 30.300 -0.034 0.000 0.862 129 R HN 0.559 nan 8.270 nan 0.000 0.436 130 I N 1.106 121.595 120.570 -0.135 0.000 2.179 130 I HA -0.298 3.873 4.170 0.001 0.000 0.242 130 I C 2.482 178.546 176.117 -0.089 0.000 1.088 130 I CA 1.210 62.426 61.300 -0.140 0.000 1.357 130 I CB -0.203 37.620 38.000 -0.294 0.000 1.051 130 I HN 0.032 nan 8.210 nan 0.000 0.409 131 K N 1.516 121.852 120.400 -0.107 0.000 2.032 131 K HA -0.228 4.093 4.320 0.001 0.000 0.209 131 K C 2.210 178.793 176.600 -0.027 0.000 1.048 131 K CA 1.672 57.918 56.287 -0.068 0.000 0.927 131 K CB -0.358 32.092 32.500 -0.082 0.000 0.712 131 K HN 0.076 nan 8.250 nan 0.000 0.441 132 R N 0.111 120.597 120.500 -0.023 0.000 2.083 132 R HA -0.149 4.191 4.340 0.001 0.000 0.237 132 R C 1.490 177.809 176.300 0.032 0.000 1.137 132 R CA 2.130 58.228 56.100 -0.002 0.000 0.951 132 R CB -0.340 29.957 30.300 -0.004 0.000 0.851 132 R HN 0.298 nan 8.270 nan 0.000 0.434 133 D N 0.045 120.485 120.400 0.065 0.000 2.144 133 D HA -0.111 4.530 4.640 0.001 0.000 0.199 133 D C 1.723 178.160 176.300 0.229 0.000 0.984 133 D CA 1.421 55.530 54.000 0.182 0.000 0.834 133 D CB -0.270 40.643 40.800 0.187 0.000 0.955 133 D HN 0.382 nan 8.370 nan 0.000 0.465 134 A N 0.600 123.490 122.820 0.116 0.000 1.883 134 A HA -0.171 4.150 4.320 0.001 0.000 0.217 134 A C 2.541 180.189 177.584 0.105 0.000 1.186 134 A CA 1.463 53.564 52.037 0.107 0.000 0.624 134 A CB -0.811 18.214 19.000 0.041 0.000 0.822 134 A HN 0.156 nan 8.150 nan 0.000 0.444 135 V N 0.387 120.335 119.914 0.057 0.000 2.295 135 V HA -0.283 3.838 4.120 0.001 0.000 0.246 135 V C 2.567 178.670 176.094 0.016 0.000 1.049 135 V CA 2.430 64.748 62.300 0.029 0.000 1.024 135 V CB -0.697 31.127 31.823 0.003 0.000 0.648 135 V HN 0.752 nan 8.190 nan 0.000 0.447 136 K N -0.297 120.101 120.400 -0.003 0.000 2.057 136 K HA -0.173 4.148 4.320 0.001 0.000 0.207 136 K C 1.788 178.252 176.600 -0.227 0.000 1.049 136 K CA 1.951 58.156 56.287 -0.138 0.000 0.931 136 K CB -0.231 32.148 32.500 -0.202 0.000 0.714 136 K HN 0.425 nan 8.250 nan 0.000 0.440 137 F N 1.038 120.993 119.950 0.008 0.000 2.765 137 F HA 0.101 4.628 4.527 0.001 0.000 0.302 137 F C 0.074 175.888 175.800 0.023 0.000 1.111 137 F CA 0.339 58.348 58.000 0.016 0.000 1.359 137 F CB 0.049 39.060 39.000 0.018 0.000 1.097 137 F HN 0.160 nan 8.300 nan 0.000 0.577 138 D N 0.914 121.399 120.400 0.142 0.000 2.708 138 D HA -0.196 4.445 4.640 0.001 0.000 0.236 138 D C -0.915 175.462 176.300 0.127 0.000 1.146 138 D CA 0.334 54.396 54.000 0.104 0.000 0.662 138 D CB -1.008 39.835 40.800 0.072 0.000 1.059 138 D HN -0.037 nan 8.370 nan 0.000 0.428 139 L N 0.597 121.906 121.223 0.143 0.000 2.287 139 L HA 0.527 4.868 4.340 0.001 0.000 0.287 139 L C -1.956 174.985 176.870 0.118 0.000 1.022 139 L CA -1.963 52.958 54.840 0.135 0.000 0.814 139 L CB 1.453 43.582 42.059 0.118 0.000 1.217 139 L HN -0.130 nan 8.230 nan 0.000 0.420 140 P HA 0.068 nan 4.420 nan 0.000 0.266 140 P C -1.043 176.285 177.300 0.047 0.000 1.195 140 P CA -0.237 62.933 63.100 0.117 0.000 0.768 140 P CB 0.513 32.370 31.700 0.262 0.000 0.838 141 L N 5.013 126.217 121.223 -0.031 0.000 2.272 141 L HA 0.352 4.692 4.340 0.001 0.000 0.289 141 L C -1.013 175.764 176.870 -0.155 0.000 1.032 141 L CA -0.360 54.440 54.840 -0.066 0.000 0.810 141 L CB 1.121 43.142 42.059 -0.062 0.000 1.205 141 L HN 0.030 nan 8.230 nan 0.000 0.422 142 V N 6.342 126.162 119.914 -0.158 0.000 2.333 142 V HA 0.361 4.481 4.120 0.001 0.000 0.274 142 V C 0.034 176.041 176.094 -0.145 0.000 1.028 142 V CA -0.661 61.502 62.300 -0.228 0.000 0.851 142 V CB 1.281 32.967 31.823 -0.229 0.000 1.000 142 V HN 0.536 nan 8.190 nan 0.000 0.456 143 V N 5.287 125.104 119.914 -0.161 0.000 2.432 143 V HA 0.283 4.404 4.120 0.001 0.000 0.275 143 V C 0.321 176.288 176.094 -0.213 0.000 1.043 143 V CA -0.535 61.688 62.300 -0.129 0.000 0.925 143 V CB 1.404 33.161 31.823 -0.111 0.000 0.985 143 V HN 0.933 nan 8.190 nan 0.000 0.466 144 E N 2.986 123.024 120.200 -0.270 0.000 2.035 144 E HA 0.299 4.650 4.350 0.001 0.000 0.271 144 E C -0.442 175.722 176.600 -0.727 0.000 0.953 144 E CA -0.112 55.980 56.400 -0.514 0.000 0.777 144 E CB 1.274 30.743 29.700 -0.385 0.000 1.104 144 E HN 0.498 nan 8.360 nan 0.000 0.408 145 S N 3.748 119.021 115.700 -0.711 0.000 2.423 145 S HA 0.383 4.854 4.470 0.001 0.000 0.317 145 S C -1.196 173.170 174.600 -0.389 0.000 1.065 145 S CA -0.646 57.300 58.200 -0.423 0.000 1.111 145 S CB -0.031 63.056 63.200 -0.189 0.000 0.968 145 S HN 0.329 nan 8.310 nan 0.000 0.474 146 F N 5.615 125.586 119.950 0.036 0.000 2.564 146 F HA 0.391 4.919 4.527 0.001 0.000 0.361 146 F C -2.389 173.526 175.800 0.191 0.000 1.161 146 F CA -2.719 55.357 58.000 0.128 0.000 1.198 146 F CB 0.890 40.002 39.000 0.187 0.000 1.424 146 F HN 0.305 nan 8.300 nan 0.000 0.517 147 P HA 0.124 nan 4.420 nan 0.000 0.262 147 P C -0.288 177.128 177.300 0.193 0.000 1.182 147 P CA 0.276 63.489 63.100 0.189 0.000 0.761 147 P CB 0.618 32.379 31.700 0.102 0.000 0.795 148 R N 2.233 122.824 120.500 0.153 0.000 2.633 148 R HA 0.511 4.852 4.340 0.001 0.000 0.255 148 R C -0.472 175.844 176.300 0.027 0.000 1.106 148 R CA 0.062 56.205 56.100 0.071 0.000 0.959 148 R CB 1.158 31.469 30.300 0.019 0.000 1.259 148 R HN 0.746 nan 8.270 nan 0.000 0.453 149 G N 1.480 110.279 108.800 -0.001 0.000 2.698 149 G HA2 0.237 4.198 3.960 0.001 0.000 0.225 149 G HA3 0.237 4.198 3.960 0.001 0.000 0.225 149 G C 0.508 175.413 174.900 0.008 0.000 1.345 149 G CA -0.172 44.925 45.100 -0.005 0.000 0.871 149 G HN 1.644 nan 8.290 nan 0.000 0.540 150 G N -0.480 108.322 108.800 0.004 0.000 2.651 150 G HA2 -0.290 3.670 3.960 0.001 0.000 0.315 150 G HA3 -0.290 3.670 3.960 0.001 0.000 0.315 150 G C 1.042 175.951 174.900 0.015 0.000 1.258 150 G CA 1.457 46.563 45.100 0.010 0.000 1.002 150 G HN 1.602 nan 8.290 nan 0.000 0.551 151 K N 0.005 120.420 120.400 0.025 0.000 2.487 151 K HA 0.317 4.638 4.320 0.001 0.000 0.192 151 K C 0.682 177.304 176.600 0.037 0.000 1.027 151 K CA 0.186 56.492 56.287 0.033 0.000 1.054 151 K CB 0.382 32.910 32.500 0.047 0.000 0.824 151 K HN 0.257 nan 8.250 nan 0.000 0.510 152 V N 2.578 122.513 119.914 0.034 0.000 2.439 152 V HA -0.039 4.081 4.120 0.001 0.000 0.271 152 V C 1.282 177.395 176.094 0.030 0.000 1.040 152 V CA -0.090 62.235 62.300 0.042 0.000 1.002 152 V CB 0.861 32.713 31.823 0.048 0.000 1.000 152 V HN 0.060 nan 8.190 nan 0.000 0.477 153 V N 2.150 122.084 119.914 0.033 0.000 2.735 153 V HA 0.334 4.455 4.120 0.001 0.000 0.234 153 V C 0.858 176.966 176.094 0.023 0.000 1.121 153 V CA 0.306 62.619 62.300 0.022 0.000 1.160 153 V CB -0.148 31.686 31.823 0.019 0.000 0.908 153 V HN 0.684 nan 8.190 nan 0.000 0.495 154 N N 1.112 119.832 118.700 0.033 0.000 2.457 154 N HA 0.234 4.974 4.740 0.001 0.000 0.250 154 N C 0.614 176.157 175.510 0.055 0.000 0.982 154 N CA -0.032 53.039 53.050 0.035 0.000 0.941 154 N CB 1.286 39.792 38.487 0.032 0.000 1.120 154 N HN 0.473 nan 8.380 nan 0.000 0.505 155 E N 0.875 121.109 120.200 0.056 0.000 2.274 155 E HA -0.087 4.264 4.350 0.001 0.000 0.194 155 E C 0.542 177.205 176.600 0.105 0.000 0.996 155 E CA 1.158 57.610 56.400 0.086 0.000 0.840 155 E CB 0.205 29.950 29.700 0.075 0.000 0.772 155 E HN 0.742 nan 8.360 nan 0.000 0.491 156 T N -1.675 112.924 114.554 0.075 0.000 3.145 156 T HA 0.443 4.793 4.350 0.001 0.000 0.255 156 T C 0.570 175.307 174.700 0.062 0.000 1.039 156 T CA -0.226 61.918 62.100 0.073 0.000 0.928 156 T CB 0.368 69.257 68.868 0.035 0.000 1.029 156 T HN 0.058 nan 8.240 nan 0.000 0.554 157 A N 3.038 125.902 122.820 0.073 0.000 2.462 157 A HA 0.488 4.809 4.320 0.001 0.000 0.243 157 A C -0.763 176.882 177.584 0.102 0.000 1.076 157 A CA -1.306 50.773 52.037 0.070 0.000 0.773 157 A CB 0.286 19.329 19.000 0.071 0.000 1.010 157 A HN 0.167 nan 8.150 nan 0.000 0.493 158 P HA -0.221 nan 4.420 nan 0.000 0.216 158 P C 1.295 178.705 177.300 0.185 0.000 1.153 158 P CA 1.757 64.938 63.100 0.134 0.000 0.858 158 P CB 0.055 31.812 31.700 0.094 0.000 0.789 159 E N -0.260 120.035 120.200 0.159 0.000 2.208 159 E HA -0.111 4.239 4.350 0.001 0.000 0.193 159 E C 1.838 178.573 176.600 0.226 0.000 0.988 159 E CA 1.041 57.554 56.400 0.189 0.000 0.828 159 E CB -0.846 28.936 29.700 0.137 0.000 0.763 159 E HN 0.170 nan 8.360 nan 0.000 0.478 160 I N 1.426 122.117 120.570 0.202 0.000 2.333 160 I HA -0.135 4.036 4.170 0.001 0.000 0.246 160 I C 2.615 178.864 176.117 0.220 0.000 1.106 160 I CA 0.514 61.944 61.300 0.217 0.000 1.411 160 I CB -0.837 37.260 38.000 0.161 0.000 1.082 160 I HN -0.012 nan 8.210 nan 0.000 0.420 161 V N 1.435 121.472 119.914 0.205 0.000 2.515 161 V HA -0.193 3.928 4.120 0.001 0.000 0.250 161 V C 2.769 178.956 176.094 0.154 0.000 1.058 161 V CA 1.628 64.054 62.300 0.209 0.000 1.064 161 V CB -0.969 31.013 31.823 0.265 0.000 0.675 161 V HN 0.422 nan 8.190 nan 0.000 0.461 162 A N -1.460 121.455 122.820 0.158 0.000 1.897 162 A HA -0.196 4.125 4.320 0.001 0.000 0.215 162 A C 2.174 179.812 177.584 0.089 0.000 1.181 162 A CA 1.526 53.596 52.037 0.056 0.000 0.620 162 A CB -0.709 18.368 19.000 0.128 0.000 0.821 162 A HN 0.603 nan 8.150 nan 0.000 0.443 163 Y N 0.211 120.541 120.300 0.050 0.000 2.181 163 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 163 Y C 2.804 178.718 175.900 0.023 0.000 1.146 163 Y CA 0.826 58.951 58.100 0.043 0.000 1.164 163 Y CB -0.124 38.384 38.460 0.079 0.000 0.982 163 Y HN 0.396 nan 8.280 nan 0.000 0.515 164 A N 0.426 123.375 122.820 0.214 0.000 1.873 164 A HA -0.298 4.023 4.320 0.001 0.000 0.218 164 A C 2.338 179.943 177.584 0.035 0.000 1.193 164 A CA 2.110 54.208 52.037 0.100 0.000 0.629 164 A CB -1.460 17.603 19.000 0.106 0.000 0.826 164 A HN 0.579 nan 8.150 nan 0.000 0.447 165 A N -0.748 122.075 122.820 0.005 0.000 1.902 165 A HA -0.171 4.150 4.320 0.001 0.000 0.217 165 A C 2.207 179.741 177.584 -0.083 0.000 1.181 165 A CA 2.251 54.243 52.037 -0.076 0.000 0.623 165 A CB -0.436 18.476 19.000 -0.147 0.000 0.818 165 A HN 0.442 nan 8.150 nan 0.000 0.443 166 R N 0.141 120.610 120.500 -0.052 0.000 2.075 166 R HA 0.044 4.385 4.340 0.001 0.000 0.232 166 R C 1.758 178.046 176.300 -0.019 0.000 1.126 166 R CA 1.587 57.650 56.100 -0.062 0.000 0.963 166 R CB -0.855 29.407 30.300 -0.063 0.000 0.858 166 R HN 0.566 nan 8.270 nan 0.000 0.435 167 I N 0.330 120.931 120.570 0.051 0.000 2.208 167 I HA -0.277 3.893 4.170 0.001 0.000 0.245 167 I C 2.282 178.352 176.117 -0.078 0.000 1.097 167 I CA 1.464 62.766 61.300 0.005 0.000 1.363 167 I CB -0.441 37.581 38.000 0.036 0.000 1.051 167 I HN 0.256 nan 8.210 nan 0.000 0.413 168 A N 0.768 123.543 122.820 -0.076 0.000 1.883 168 A HA -0.247 4.073 4.320 0.001 0.000 0.217 168 A C 2.270 179.786 177.584 -0.114 0.000 1.186 168 A CA 1.927 53.901 52.037 -0.106 0.000 0.624 168 A CB -0.907 18.021 19.000 -0.119 0.000 0.822 168 A HN 0.423 nan 8.150 nan 0.000 0.444 169 L N -0.061 121.098 121.223 -0.108 0.000 2.017 169 L HA -0.159 4.181 4.340 0.001 0.000 0.208 169 L C 2.137 178.947 176.870 -0.100 0.000 1.073 169 L CA 2.514 57.290 54.840 -0.107 0.000 0.745 169 L CB -0.709 41.284 42.059 -0.110 0.000 0.894 169 L HN 0.415 nan 8.230 nan 0.000 0.432 170 E N -0.129 120.012 120.200 -0.098 0.000 2.153 170 E HA -0.169 4.182 4.350 0.001 0.000 0.194 170 E C 2.217 178.746 176.600 -0.119 0.000 0.988 170 E CA 1.495 57.837 56.400 -0.097 0.000 0.811 170 E CB -0.241 29.408 29.700 -0.085 0.000 0.746 170 E HN 0.570 nan 8.360 nan 0.000 0.466 171 L N -0.761 120.373 121.223 -0.149 0.000 2.558 171 L HA 0.124 4.465 4.340 0.001 0.000 0.225 171 L C 1.309 178.103 176.870 -0.127 0.000 1.128 171 L CA 0.554 55.291 54.840 -0.172 0.000 0.868 171 L CB 0.195 42.110 42.059 -0.239 0.000 1.006 171 L HN 0.245 nan 8.230 nan 0.000 0.454 172 G N -0.237 108.497 108.800 -0.110 0.000 2.159 172 G HA2 -0.150 3.811 3.960 0.001 0.000 0.170 172 G HA3 -0.150 3.811 3.960 0.001 0.000 0.170 172 G C 0.354 175.196 174.900 -0.096 0.000 1.007 172 G CA -0.259 44.786 45.100 -0.092 0.000 0.672 172 G HN 0.375 nan 8.290 nan 0.000 0.507 173 A N 0.291 123.044 122.820 -0.112 0.000 2.565 173 A HA 0.451 4.772 4.320 0.001 0.000 0.237 173 A C 1.199 178.698 177.584 -0.140 0.000 1.053 173 A CA 1.150 53.108 52.037 -0.133 0.000 0.755 173 A CB 0.284 19.195 19.000 -0.149 0.000 0.980 173 A HN 0.246 nan 8.150 nan 0.000 0.506 174 D N 0.584 120.884 120.400 -0.166 0.000 2.327 174 D HA 0.343 4.984 4.640 0.001 0.000 0.205 174 D C 0.655 176.775 176.300 -0.301 0.000 0.989 174 D CA 1.557 55.454 54.000 -0.172 0.000 0.873 174 D CB 0.328 41.059 40.800 -0.114 0.000 0.955 174 D HN 0.745 nan 8.370 nan 0.000 0.515 175 A N 0.388 122.948 122.820 -0.433 0.000 2.602 175 A HA 0.734 5.055 4.320 0.001 0.000 0.290 175 A C -1.205 176.154 177.584 -0.374 0.000 1.114 175 A CA -0.773 50.945 52.037 -0.531 0.000 0.683 175 A CB 1.665 19.967 19.000 -1.163 0.000 1.281 175 A HN 0.072 nan 8.150 nan 0.000 0.416 176 M N -0.077 119.354 119.600 -0.281 0.000 2.575 176 M HA 0.722 5.202 4.480 0.001 0.000 0.284 176 M C -1.217 174.995 176.300 -0.147 0.000 1.253 176 M CA -0.654 54.521 55.300 -0.207 0.000 0.861 176 M CB 2.283 34.781 32.600 -0.170 0.000 1.733 176 M HN 0.579 nan 8.290 nan 0.000 0.462 177 K N 3.357 123.665 120.400 -0.154 0.000 2.376 177 K HA 0.778 5.099 4.320 0.001 0.000 0.257 177 K C -1.670 174.851 176.600 -0.131 0.000 0.939 177 K CA -0.604 55.634 56.287 -0.081 0.000 0.809 177 K CB 1.829 34.294 32.500 -0.059 0.000 1.121 177 K HN 0.921 nan 8.250 nan 0.000 0.425 178 I N -0.535 120.086 120.570 0.085 0.000 3.174 178 I HA 0.508 4.679 4.170 0.001 0.000 0.313 178 I C -1.045 175.330 176.117 0.430 0.000 1.155 178 I CA -1.287 60.139 61.300 0.210 0.000 0.977 178 I CB 2.069 40.180 38.000 0.186 0.000 1.248 178 I HN 0.413 nan 8.210 nan 0.000 0.453 179 K N 1.561 122.250 120.400 0.481 0.000 2.154 179 K HA 0.276 4.597 4.320 0.001 0.000 0.264 179 K C -1.167 175.648 176.600 0.358 0.000 1.008 179 K CA -0.480 56.035 56.287 0.380 0.000 0.937 179 K CB 0.805 33.485 32.500 0.299 0.000 1.002 179 K HN 0.446 nan 8.250 nan 0.000 0.469 180 Y N 1.430 121.719 120.300 -0.019 0.000 2.346 180 Y HA -0.054 4.497 4.550 0.001 0.000 0.330 180 Y C 1.457 177.318 175.900 -0.066 0.000 1.178 180 Y CA -0.106 57.803 58.100 -0.317 0.000 1.331 180 Y CB 0.839 39.054 38.460 -0.408 0.000 1.253 180 Y HN 0.762 nan 8.280 nan 0.000 0.529 181 T N 0.350 114.656 114.554 -0.412 0.000 3.088 181 T HA 0.209 4.560 4.350 0.001 0.000 0.259 181 T C 1.383 175.771 174.700 -0.520 0.000 1.122 181 T CA 0.668 62.598 62.100 -0.283 0.000 1.095 181 T CB -0.381 68.445 68.868 -0.070 0.000 0.930 181 T HN 1.291 nan 8.240 nan 0.000 0.508 182 G N 1.722 109.795 108.800 -1.211 0.000 2.194 182 G HA2 -0.155 3.805 3.960 0.001 0.000 0.236 182 G HA3 -0.155 3.805 3.960 0.001 0.000 0.236 182 G C -0.305 174.289 174.900 -0.509 0.000 0.987 182 G CA 0.126 44.802 45.100 -0.707 0.000 0.635 182 G HN 1.006 nan 8.290 nan 0.000 0.520 183 D N -1.072 118.971 120.400 -0.596 0.000 2.736 183 D HA 0.428 5.069 4.640 0.001 0.000 0.223 183 D C -2.173 174.156 176.300 0.048 0.000 1.231 183 D CA -1.013 52.913 54.000 -0.123 0.000 0.818 183 D CB 1.955 42.727 40.800 -0.047 0.000 1.587 183 D HN 0.007 nan 8.370 nan 0.000 0.463 184 P HA -0.134 nan 4.420 nan 0.000 0.220 184 P C 1.251 178.680 177.300 0.215 0.000 1.148 184 P CA 0.824 64.082 63.100 0.263 0.000 0.803 184 P CB 0.392 32.204 31.700 0.186 0.000 0.782 185 K N 0.254 120.737 120.400 0.137 0.000 2.001 185 K HA -0.083 4.238 4.320 0.001 0.000 0.208 185 K C 2.066 178.751 176.600 0.142 0.000 1.048 185 K CA 2.289 58.644 56.287 0.113 0.000 0.932 185 K CB -1.088 31.450 32.500 0.063 0.000 0.715 185 K HN 0.223 nan 8.250 nan 0.000 0.437 186 T N -1.266 113.366 114.554 0.130 0.000 2.821 186 T HA -0.113 4.238 4.350 0.001 0.000 0.267 186 T C 1.950 176.804 174.700 0.257 0.000 1.046 186 T CA 0.794 62.990 62.100 0.161 0.000 1.139 186 T CB -0.536 68.390 68.868 0.096 0.000 0.871 186 T HN 0.104 nan 8.240 nan 0.000 0.454 187 F N 3.021 123.025 119.950 0.090 0.000 2.293 187 F HA 0.029 4.556 4.527 0.001 0.000 0.300 187 F C 2.638 178.528 175.800 0.149 0.000 1.086 187 F CA 0.835 58.914 58.000 0.133 0.000 1.375 187 F CB -0.412 38.720 39.000 0.221 0.000 1.045 187 F HN 0.340 nan 8.300 nan 0.000 0.516 188 S N 0.107 115.917 115.700 0.183 0.000 2.423 188 S HA -0.254 4.217 4.470 0.001 0.000 0.231 188 S C 2.167 176.819 174.600 0.087 0.000 1.014 188 S CA 0.859 59.114 58.200 0.091 0.000 0.965 188 S CB -1.516 61.765 63.200 0.135 0.000 0.785 188 S HN 0.709 nan 8.310 nan 0.000 0.495 189 W N 2.274 123.545 121.300 -0.048 0.000 2.388 189 W HA -0.020 4.641 4.660 0.001 0.000 0.294 189 W C 2.311 178.770 176.519 -0.100 0.000 1.212 189 W CA 0.994 58.306 57.345 -0.056 0.000 1.271 189 W CB -0.415 29.028 29.460 -0.028 0.000 1.126 189 W HN 0.461 nan 8.180 nan 0.000 0.535 190 A N 0.651 123.353 122.820 -0.197 0.000 1.902 190 A HA -0.191 4.130 4.320 0.001 0.000 0.217 190 A C 2.045 179.373 177.584 -0.427 0.000 1.181 190 A CA 2.197 54.012 52.037 -0.369 0.000 0.623 190 A CB -1.184 17.613 19.000 -0.337 0.000 0.818 190 A HN 0.140 nan 8.150 nan 0.000 0.443 191 V N 0.180 119.840 119.914 -0.424 0.000 2.407 191 V HA -0.271 3.849 4.120 0.001 0.000 0.248 191 V C 2.537 178.481 176.094 -0.250 0.000 1.055 191 V CA 2.417 64.525 62.300 -0.321 0.000 1.049 191 V CB -0.618 31.060 31.823 -0.242 0.000 0.662 191 V HN 0.694 nan 8.190 nan 0.000 0.455 192 K N 0.421 120.663 120.400 -0.263 0.000 2.025 192 K HA -0.146 4.174 4.320 0.001 0.000 0.207 192 K C 2.082 178.469 176.600 -0.354 0.000 1.049 192 K CA 1.878 58.017 56.287 -0.248 0.000 0.933 192 K CB -0.164 32.222 32.500 -0.189 0.000 0.714 192 K HN 0.470 nan 8.250 nan 0.000 0.438 193 V N -1.457 118.115 119.914 -0.570 0.000 2.913 193 V HA 0.015 4.135 4.120 0.001 0.000 0.260 193 V C 2.028 177.928 176.094 -0.322 0.000 1.098 193 V CA 1.517 63.498 62.300 -0.531 0.000 1.121 193 V CB -0.721 30.666 31.823 -0.727 0.000 0.714 193 V HN 0.296 nan 8.190 nan 0.000 0.487 194 A N 0.302 122.953 122.820 -0.281 0.000 2.121 194 A HA 0.378 4.699 4.320 0.001 0.000 0.218 194 A C 2.121 179.611 177.584 -0.157 0.000 1.154 194 A CA 1.517 53.435 52.037 -0.199 0.000 0.679 194 A CB -1.179 17.706 19.000 -0.191 0.000 0.795 194 A HN 1.552 nan 8.150 nan 0.000 0.458 195 G N -0.087 108.618 108.800 -0.159 0.000 2.611 195 G HA2 -0.413 3.548 3.960 0.001 0.000 0.301 195 G HA3 -0.413 3.548 3.960 0.001 0.000 0.301 195 G C 0.860 175.709 174.900 -0.086 0.000 1.233 195 G CA 0.749 45.780 45.100 -0.114 0.000 0.993 195 G HN 0.453 nan 8.290 nan 0.000 0.553 196 K N -0.132 120.227 120.400 -0.068 0.000 2.515 196 K HA 0.216 4.537 4.320 0.001 0.000 0.196 196 K C 0.724 177.293 176.600 -0.053 0.000 1.038 196 K CA 0.510 56.768 56.287 -0.049 0.000 0.967 196 K CB 0.046 32.523 32.500 -0.039 0.000 0.780 196 K HN 0.235 nan 8.250 nan 0.000 0.483 197 V N 4.187 124.055 119.914 -0.078 0.000 2.406 197 V HA 0.130 4.251 4.120 0.001 0.000 0.272 197 V C -2.047 173.990 176.094 -0.095 0.000 1.043 197 V CA -2.035 60.208 62.300 -0.095 0.000 0.915 197 V CB 0.892 32.644 31.823 -0.119 0.000 0.988 197 V HN 0.082 nan 8.190 nan 0.000 0.466 198 P HA 0.212 nan 4.420 nan 0.000 0.272 198 P C -0.766 176.490 177.300 -0.073 0.000 1.223 198 P CA -0.068 63.007 63.100 -0.041 0.000 0.784 198 P CB 1.187 32.910 31.700 0.039 0.000 0.923 199 V N 3.727 123.620 119.914 -0.035 0.000 2.459 199 V HA 0.332 4.453 4.120 0.001 0.000 0.295 199 V C 0.375 176.503 176.094 0.057 0.000 1.029 199 V CA -0.625 61.662 62.300 -0.022 0.000 0.874 199 V CB 1.314 33.096 31.823 -0.068 0.000 0.985 199 V HN 0.355 nan 8.190 nan 0.000 0.438 200 L N 5.081 126.344 121.223 0.067 0.000 2.296 200 L HA 0.551 4.892 4.340 0.001 0.000 0.286 200 L C 0.095 177.066 176.870 0.167 0.000 1.023 200 L CA -0.327 54.575 54.840 0.104 0.000 0.812 200 L CB 1.630 43.736 42.059 0.078 0.000 1.223 200 L HN 0.592 nan 8.230 nan 0.000 0.421 201 M N 2.970 122.670 119.600 0.167 0.000 2.188 201 M HA 0.123 4.604 4.480 0.001 0.000 0.354 201 M C 0.130 176.513 176.300 0.138 0.000 1.342 201 M CA 0.324 55.713 55.300 0.149 0.000 1.117 201 M CB 1.220 33.773 32.600 -0.079 0.000 1.670 201 M HN 0.632 nan 8.290 nan 0.000 0.466 202 S N 3.572 119.402 115.700 0.216 0.000 2.531 202 S HA 0.310 4.781 4.470 0.001 0.000 0.279 202 S C 1.329 176.047 174.600 0.196 0.000 1.305 202 S CA 0.206 58.550 58.200 0.241 0.000 1.058 202 S CB 0.815 64.237 63.200 0.369 0.000 0.899 202 S HN 0.908 nan 8.310 nan 0.000 0.493 203 G N 3.541 112.469 108.800 0.213 0.000 2.418 203 G HA2 0.349 4.310 3.960 0.001 0.000 0.217 203 G HA3 0.349 4.310 3.960 0.001 0.000 0.217 203 G C 0.953 176.000 174.900 0.246 0.000 1.158 203 G CA 0.502 45.784 45.100 0.302 0.000 0.771 203 G HN 1.613 nan 8.290 nan 0.000 0.545 204 G N -0.632 108.249 108.800 0.136 0.000 2.760 204 G HA2 -0.007 3.954 3.960 0.001 0.000 0.246 204 G HA3 -0.007 3.954 3.960 0.001 0.000 0.246 204 G C -2.673 172.236 174.900 0.015 0.000 1.359 204 G CA -0.439 44.708 45.100 0.079 0.000 0.861 204 G HN 0.417 nan 8.290 nan 0.000 0.541 205 P HA 0.208 nan 4.420 nan 0.000 0.266 205 P C 0.190 177.439 177.300 -0.085 0.000 1.193 205 P CA 0.184 63.251 63.100 -0.055 0.000 0.770 205 P CB 0.351 32.021 31.700 -0.050 0.000 0.836 206 K N 2.170 122.492 120.400 -0.132 0.000 2.453 206 K HA 0.055 4.376 4.320 0.001 0.000 0.280 206 K C 0.281 176.818 176.600 -0.104 0.000 1.045 206 K CA 0.016 56.202 56.287 -0.169 0.000 1.059 206 K CB -0.155 32.248 32.500 -0.162 0.000 0.901 206 K HN 0.539 nan 8.250 nan 0.000 0.475 207 T N 1.748 116.249 114.554 -0.089 0.000 2.748 207 T HA 0.087 4.437 4.350 0.001 0.000 0.304 207 T C 0.966 175.636 174.700 -0.049 0.000 1.041 207 T CA -0.339 61.750 62.100 -0.019 0.000 1.033 207 T CB 0.909 69.818 68.868 0.068 0.000 0.995 207 T HN 0.622 nan 8.240 nan 0.000 0.536 208 K N 0.299 120.685 120.400 -0.023 0.000 2.097 208 K HA 0.038 4.358 4.320 0.001 0.000 0.205 208 K C 1.220 177.791 176.600 -0.049 0.000 1.050 208 K CA 1.304 57.571 56.287 -0.033 0.000 0.938 208 K CB -0.177 32.314 32.500 -0.015 0.000 0.718 208 K HN 0.897 nan 8.250 nan 0.000 0.442 209 T N -2.794 111.736 114.554 -0.040 0.000 2.916 209 T HA 0.260 4.611 4.350 0.001 0.000 0.292 209 T C 0.552 175.202 174.700 -0.083 0.000 1.055 209 T CA -0.953 61.112 62.100 -0.058 0.000 1.009 209 T CB 2.181 71.036 68.868 -0.020 0.000 1.118 209 T HN -0.017 nan 8.240 nan 0.000 0.497 210 E N 0.118 120.221 120.200 -0.161 0.000 2.110 210 E HA -0.149 4.201 4.350 0.001 0.000 0.193 210 E C 1.790 178.449 176.600 0.097 0.000 0.988 210 E CA 0.845 57.090 56.400 -0.258 0.000 0.804 210 E CB 0.064 29.513 29.700 -0.417 0.000 0.745 210 E HN 0.597 nan 8.360 nan 0.000 0.458 211 E N 1.061 121.309 120.200 0.080 0.000 2.118 211 E HA -0.192 4.159 4.350 0.001 0.000 0.195 211 E C 1.640 178.303 176.600 0.105 0.000 0.992 211 E CA 0.994 57.457 56.400 0.105 0.000 0.804 211 E CB -0.193 29.544 29.700 0.061 0.000 0.741 211 E HN 0.258 nan 8.360 nan 0.000 0.458 212 D N -0.229 120.226 120.400 0.092 0.000 2.104 212 D HA -0.165 4.476 4.640 0.001 0.000 0.194 212 D C 1.783 178.167 176.300 0.140 0.000 0.994 212 D CA 0.710 54.767 54.000 0.095 0.000 0.830 212 D CB -0.521 40.328 40.800 0.083 0.000 0.959 212 D HN 0.154 nan 8.370 nan 0.000 0.452 213 F N 1.205 121.186 119.950 0.052 0.000 2.134 213 F HA -0.068 4.459 4.527 0.001 0.000 0.299 213 F C 2.197 178.041 175.800 0.073 0.000 1.097 213 F CA 0.896 58.944 58.000 0.079 0.000 1.264 213 F CB -0.318 38.785 39.000 0.172 0.000 1.001 213 F HN -0.108 nan 8.300 nan 0.000 0.479 214 L N -0.074 121.240 121.223 0.151 0.000 2.079 214 L HA -0.244 4.096 4.340 0.001 0.000 0.210 214 L C 2.649 179.452 176.870 -0.112 0.000 1.081 214 L CA 1.338 56.176 54.840 -0.004 0.000 0.752 214 L CB -0.706 41.419 42.059 0.110 0.000 0.896 214 L HN 0.038 nan 8.230 nan 0.000 0.433 215 K N 0.167 120.534 120.400 -0.056 0.000 2.057 215 K HA -0.168 4.152 4.320 0.001 0.000 0.206 215 K C 2.056 178.579 176.600 -0.128 0.000 1.050 215 K CA 1.401 57.653 56.287 -0.057 0.000 0.935 215 K CB -0.081 32.419 32.500 -0.000 0.000 0.715 215 K HN 0.446 nan 8.250 nan 0.000 0.439 216 Q N 0.044 119.723 119.800 -0.202 0.000 2.030 216 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 216 Q C 2.119 177.734 176.000 -0.642 0.000 0.986 216 Q CA 1.635 57.210 55.803 -0.380 0.000 0.843 216 Q CB -0.155 28.345 28.738 -0.397 0.000 0.904 216 Q HN 0.059 nan 8.270 nan 0.000 0.420 217 V N 1.312 120.835 119.914 -0.652 0.000 2.407 217 V HA -0.264 3.857 4.120 0.001 0.000 0.248 217 V C 2.012 177.891 176.094 -0.358 0.000 1.055 217 V CA 1.863 63.819 62.300 -0.573 0.000 1.049 217 V CB -0.578 30.907 31.823 -0.565 0.000 0.662 217 V HN 0.356 nan 8.190 nan 0.000 0.455 218 E N 0.275 120.321 120.200 -0.257 0.000 2.058 218 E HA -0.204 4.147 4.350 0.001 0.000 0.194 218 E C 2.336 178.866 176.600 -0.117 0.000 0.997 218 E CA 1.406 57.719 56.400 -0.145 0.000 0.801 218 E CB -0.487 29.160 29.700 -0.088 0.000 0.746 218 E HN 0.657 nan 8.360 nan 0.000 0.450 219 G N 0.517 109.233 108.800 -0.139 0.000 2.408 219 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 219 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 219 G C 1.703 176.598 174.900 -0.008 0.000 1.150 219 G CA 0.620 45.716 45.100 -0.007 0.000 0.776 219 G HN 0.127 nan 8.290 nan 0.000 0.542 220 V N 0.871 120.617 119.914 -0.281 0.000 2.295 220 V HA -0.142 3.978 4.120 0.001 0.000 0.246 220 V C 2.905 179.024 176.094 0.041 0.000 1.049 220 V CA 1.599 63.793 62.300 -0.177 0.000 1.024 220 V CB -0.361 31.208 31.823 -0.423 0.000 0.648 220 V HN 0.355 nan 8.190 nan 0.000 0.447 221 L N -0.611 120.588 121.223 -0.040 0.000 2.109 221 L HA -0.140 4.200 4.340 0.001 0.000 0.207 221 L C 2.517 179.408 176.870 0.035 0.000 1.086 221 L CA 1.525 56.362 54.840 -0.005 0.000 0.760 221 L CB -0.570 41.460 42.059 -0.048 0.000 0.910 221 L HN 0.339 nan 8.230 nan 0.000 0.437 222 E N 0.505 120.728 120.200 0.039 0.000 2.130 222 E HA -0.253 4.097 4.350 0.001 0.000 0.196 222 E C 2.113 178.771 176.600 0.098 0.000 0.998 222 E CA 1.310 57.747 56.400 0.061 0.000 0.806 222 E CB -0.020 29.718 29.700 0.064 0.000 0.738 222 E HN 0.473 nan 8.360 nan 0.000 0.459 223 A N -0.599 122.316 122.820 0.158 0.000 2.167 223 A HA 0.168 4.489 4.320 0.001 0.000 0.214 223 A C 1.699 179.353 177.584 0.116 0.000 1.151 223 A CA 1.082 53.235 52.037 0.194 0.000 0.735 223 A CB -0.265 18.972 19.000 0.395 0.000 0.802 223 A HN 0.455 nan 8.150 nan 0.000 0.467 224 G N -2.365 106.492 108.800 0.095 0.000 2.144 224 G HA2 0.157 4.118 3.960 0.001 0.000 0.218 224 G HA3 0.157 4.118 3.960 0.001 0.000 0.218 224 G C 0.387 175.316 174.900 0.048 0.000 0.988 224 G CA 0.206 45.338 45.100 0.053 0.000 0.659 224 G HN 1.483 nan 8.290 nan 0.000 0.522 225 A N -0.490 122.385 122.820 0.092 0.000 2.366 225 A HA 0.705 5.026 4.320 0.001 0.000 0.249 225 A C 1.545 179.172 177.584 0.071 0.000 1.084 225 A CA 0.630 52.725 52.037 0.096 0.000 0.794 225 A CB 0.437 19.574 19.000 0.229 0.000 1.034 225 A HN 1.222 nan 8.150 nan 0.000 0.491 226 L N 0.882 122.148 121.223 0.072 0.000 2.156 226 L HA 0.316 4.657 4.340 0.001 0.000 0.208 226 L C 1.091 178.002 176.870 0.069 0.000 1.095 226 L CA 2.485 57.374 54.840 0.082 0.000 0.770 226 L CB -0.436 41.695 42.059 0.120 0.000 0.914 226 L HN 1.196 nan 8.230 nan 0.000 0.439 227 G N -1.282 107.550 108.800 0.052 0.000 2.455 227 G HA2 0.224 4.184 3.960 0.001 0.000 0.223 227 G HA3 0.224 4.184 3.960 0.001 0.000 0.223 227 G C -1.457 173.435 174.900 -0.015 0.000 1.226 227 G CA -0.202 44.895 45.100 -0.005 0.000 0.948 227 G HN 0.416 nan 8.290 nan 0.000 0.478 228 I N -2.547 117.992 120.570 -0.051 0.000 2.828 228 I HA 0.883 5.054 4.170 0.001 0.000 0.302 228 I C -0.280 175.835 176.117 -0.004 0.000 1.101 228 I CA -1.389 59.890 61.300 -0.034 0.000 1.031 228 I CB 2.426 40.376 38.000 -0.083 0.000 1.231 228 I HN 1.151 nan 8.210 nan 0.000 0.427 229 A N 5.213 128.069 122.820 0.060 0.000 2.328 229 A HA 0.683 5.003 4.320 0.001 0.000 0.318 229 A C -0.965 176.700 177.584 0.135 0.000 1.347 229 A CA -0.616 51.478 52.037 0.094 0.000 0.842 229 A CB 0.983 20.057 19.000 0.123 0.000 1.148 229 A HN 0.729 nan 8.150 nan 0.000 0.499 230 V N 3.077 123.057 119.914 0.109 0.000 2.604 230 V HA 0.839 4.960 4.120 0.001 0.000 0.305 230 V C 0.557 176.715 176.094 0.107 0.000 1.043 230 V CA 0.579 62.945 62.300 0.110 0.000 0.888 230 V CB 1.832 33.714 31.823 0.099 0.000 0.995 230 V HN 0.995 nan 8.190 nan 0.000 0.429 231 G N 4.681 113.481 108.800 -0.001 0.000 2.446 231 G HA2 0.123 4.083 3.960 0.001 0.000 0.200 231 G HA3 0.123 4.083 3.960 0.001 0.000 0.200 231 G C 1.033 175.214 174.900 -1.198 0.000 1.707 231 G CA 0.023 44.970 45.100 -0.256 0.000 0.697 231 G HN 0.619 nan 8.290 nan 0.000 0.675 232 R N 0.711 120.578 120.500 -1.055 0.000 2.091 232 R HA -0.016 4.325 4.340 0.001 0.000 0.238 232 R C 2.102 177.975 176.300 -0.712 0.000 1.136 232 R CA 1.396 56.807 56.100 -1.148 0.000 0.959 232 R CB -0.186 29.796 30.300 -0.530 0.000 0.856 232 R HN 0.220 nan 8.270 nan 0.000 0.437 233 N N 0.086 118.438 118.700 -0.581 0.000 2.520 233 N HA -0.082 4.659 4.740 0.001 0.000 0.185 233 N C 1.274 176.623 175.510 -0.268 0.000 1.068 233 N CA 0.760 53.456 53.050 -0.590 0.000 0.911 233 N CB 0.381 38.086 38.487 -1.304 0.000 0.961 233 N HN 0.082 nan 8.380 nan 0.000 0.446 234 V N 0.019 119.805 119.914 -0.213 0.000 2.695 234 V HA -0.001 4.120 4.120 0.001 0.000 0.230 234 V C 1.961 178.101 176.094 0.077 0.000 1.110 234 V CA 0.642 62.983 62.300 0.070 0.000 1.159 234 V CB -0.550 31.384 31.823 0.185 0.000 0.875 234 V HN 0.437 nan 8.190 nan 0.000 0.502 235 W N -0.156 121.229 121.300 0.141 0.000 2.937 235 W HA 0.075 4.736 4.660 0.001 0.000 0.245 235 W C 1.496 178.110 176.519 0.159 0.000 1.306 235 W CA 0.106 57.558 57.345 0.180 0.000 1.470 235 W CB -0.410 29.172 29.460 0.203 0.000 1.132 235 W HN 0.314 nan 8.180 nan 0.000 0.675 236 Q N 1.227 121.124 119.800 0.161 0.000 2.444 236 Q HA 0.063 4.404 4.340 0.001 0.000 0.206 236 Q C 0.333 176.395 176.000 0.102 0.000 0.948 236 Q CA 0.337 56.255 55.803 0.192 0.000 0.946 236 Q CB 0.166 28.880 28.738 -0.040 0.000 1.027 236 Q HN 0.230 nan 8.270 nan 0.000 0.513 237 R N -0.121 120.429 120.500 0.085 0.000 2.312 237 R HA 0.279 4.620 4.340 0.001 0.000 0.311 237 R C 0.705 177.067 176.300 0.105 0.000 1.004 237 R CA -0.360 55.764 56.100 0.041 0.000 0.902 237 R CB 0.880 31.169 30.300 -0.018 0.000 1.073 237 R HN 0.060 nan 8.270 nan 0.000 0.457 238 R N 1.057 121.598 120.500 0.067 0.000 2.189 238 R HA -0.096 4.245 4.340 0.001 0.000 0.223 238 R C 0.272 176.629 176.300 0.094 0.000 1.092 238 R CA 1.217 57.363 56.100 0.076 0.000 0.989 238 R CB 0.067 30.391 30.300 0.042 0.000 0.876 238 R HN 0.642 nan 8.270 nan 0.000 0.457 239 D N -0.161 120.289 120.400 0.084 0.000 3.071 239 D HA 0.108 4.749 4.640 0.001 0.000 0.259 239 D C 0.854 177.245 176.300 0.153 0.000 1.331 239 D CA -0.033 54.028 54.000 0.102 0.000 0.861 239 D CB 0.510 41.357 40.800 0.078 0.000 1.059 239 D HN -0.002 nan 8.370 nan 0.000 0.486 240 A N 0.648 123.578 122.820 0.183 0.000 1.873 240 A HA -0.209 4.112 4.320 0.001 0.000 0.218 240 A C 1.936 179.614 177.584 0.157 0.000 1.193 240 A CA 1.308 53.474 52.037 0.215 0.000 0.629 240 A CB -0.588 18.582 19.000 0.283 0.000 0.826 240 A HN 0.407 nan 8.150 nan 0.000 0.447 241 L N -0.273 121.001 121.223 0.085 0.000 2.056 241 L HA -0.071 4.270 4.340 0.001 0.000 0.207 241 L C 2.268 179.158 176.870 0.033 0.000 1.078 241 L CA 2.612 57.452 54.840 0.000 0.000 0.749 241 L CB -0.661 41.378 42.059 -0.033 0.000 0.901 241 L HN 0.466 nan 8.230 nan 0.000 0.433 242 K N -1.586 118.863 120.400 0.083 0.000 2.097 242 K HA -0.239 4.081 4.320 0.001 0.000 0.206 242 K C 2.155 178.849 176.600 0.156 0.000 1.049 242 K CA 1.743 58.089 56.287 0.098 0.000 0.933 242 K CB -0.342 32.220 32.500 0.104 0.000 0.717 242 K HN 0.322 nan 8.250 nan 0.000 0.442 243 F N 1.041 121.020 119.950 0.048 0.000 2.206 243 F HA 0.047 4.574 4.527 0.001 0.000 0.298 243 F C 1.937 177.802 175.800 0.108 0.000 1.090 243 F CA 0.948 58.989 58.000 0.068 0.000 1.323 243 F CB -0.497 38.536 39.000 0.056 0.000 1.028 243 F HN 0.051 nan 8.300 nan 0.000 0.492 244 A N 0.930 123.779 122.820 0.049 0.000 1.940 244 A HA -0.187 4.134 4.320 0.001 0.000 0.219 244 A C 2.388 179.985 177.584 0.021 0.000 1.176 244 A CA 1.577 53.650 52.037 0.061 0.000 0.631 244 A CB -0.620 18.369 19.000 -0.018 0.000 0.814 244 A HN 0.397 nan 8.150 nan 0.000 0.446 245 R N -0.663 119.822 120.500 -0.024 0.000 2.090 245 R HA -0.018 4.323 4.340 0.001 0.000 0.228 245 R C 2.467 178.765 176.300 -0.004 0.000 1.110 245 R CA 1.121 57.219 56.100 -0.003 0.000 0.973 245 R CB -0.573 29.724 30.300 -0.004 0.000 0.869 245 R HN 0.518 nan 8.270 nan 0.000 0.440 246 A N 1.569 124.361 122.820 -0.046 0.000 1.902 246 A HA -0.122 4.199 4.320 0.001 0.000 0.217 246 A C 2.263 179.754 177.584 -0.154 0.000 1.181 246 A CA 1.097 53.090 52.037 -0.074 0.000 0.623 246 A CB -0.527 18.451 19.000 -0.036 0.000 0.818 246 A HN 0.162 nan 8.150 nan 0.000 0.443 247 L N -0.883 120.180 121.223 -0.266 0.000 2.046 247 L HA -0.194 4.147 4.340 0.001 0.000 0.208 247 L C 3.118 179.870 176.870 -0.196 0.000 1.077 247 L CA 0.973 55.662 54.840 -0.251 0.000 0.747 247 L CB -0.514 41.393 42.059 -0.253 0.000 0.896 247 L HN 0.454 nan 8.230 nan 0.000 0.432 248 A N -0.085 122.718 122.820 -0.027 0.000 1.883 248 A HA -0.282 4.039 4.320 0.001 0.000 0.217 248 A C 2.172 179.740 177.584 -0.028 0.000 1.186 248 A CA 2.028 54.044 52.037 -0.036 0.000 0.624 248 A CB -0.532 18.673 19.000 0.342 0.000 0.822 248 A HN 0.376 nan 8.150 nan 0.000 0.444 249 E N -0.527 119.685 120.200 0.020 0.000 2.118 249 E HA -0.171 4.180 4.350 0.001 0.000 0.195 249 E C 1.766 178.353 176.600 -0.022 0.000 0.992 249 E CA 1.296 57.715 56.400 0.031 0.000 0.804 249 E CB -0.304 29.411 29.700 0.024 0.000 0.741 249 E HN 0.475 nan 8.360 nan 0.000 0.458 250 L N -0.713 120.457 121.223 -0.089 0.000 2.023 250 L HA -0.056 4.285 4.340 0.001 0.000 0.205 250 L C 2.163 178.952 176.870 -0.136 0.000 1.073 250 L CA 1.397 56.176 54.840 -0.102 0.000 0.745 250 L CB -0.605 41.376 42.059 -0.129 0.000 0.900 250 L HN 0.075 nan 8.230 nan 0.000 0.435 251 V N -0.952 118.808 119.914 -0.257 0.000 2.307 251 V HA -0.198 3.923 4.120 0.001 0.000 0.245 251 V C 1.168 177.142 176.094 -0.200 0.000 1.045 251 V CA 0.959 63.068 62.300 -0.319 0.000 1.024 251 V CB -0.756 30.729 31.823 -0.563 0.000 0.651 251 V HN 0.248 nan 8.190 nan 0.000 0.449 252 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 252 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 252 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 252 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758