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 3k4w_1_D DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.804 176.870 -0.110 0.000 1.165 1 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 2 K N 4.756 125.022 120.400 -0.224 0.000 2.234 2 K HA 0.653 4.973 4.320 -0.000 0.000 0.282 2 K C -1.128 175.386 176.600 -0.142 0.000 1.039 2 K CA -0.367 55.759 56.287 -0.268 0.000 0.928 2 K CB 0.909 33.109 32.500 -0.501 0.000 1.039 2 K HN 0.495 nan 8.250 nan 0.000 0.470 3 I N 5.855 126.369 120.570 -0.094 0.000 2.465 3 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 3 I C -0.429 175.699 176.117 0.018 0.000 1.014 3 I CA -0.915 60.335 61.300 -0.082 0.000 1.093 3 I CB 1.838 39.700 38.000 -0.230 0.000 1.267 3 I HN 0.490 nan 8.210 nan 0.000 0.431 4 I N 4.548 125.188 120.570 0.118 0.000 2.382 4 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 4 I C -0.511 175.808 176.117 0.336 0.000 1.002 4 I CA -0.490 60.934 61.300 0.207 0.000 1.135 4 I CB 1.625 39.770 38.000 0.242 0.000 1.288 4 I HN 0.501 nan 8.210 nan 0.000 0.448 5 D N 5.776 126.351 120.400 0.291 0.000 2.365 5 D HA 0.054 4.693 4.640 -0.000 0.000 0.237 5 D C 0.564 176.952 176.300 0.148 0.000 1.190 5 D CA -0.030 54.137 54.000 0.280 0.000 0.867 5 D CB 0.621 41.514 40.800 0.155 0.000 1.050 5 D HN 0.367 nan 8.370 nan 0.000 0.491 6 F N 3.308 123.278 119.950 0.032 0.000 2.641 6 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 6 F C 1.279 177.053 175.800 -0.044 0.000 1.146 6 F CA 0.595 58.596 58.000 0.002 0.000 1.464 6 F CB 0.298 39.298 39.000 -0.001 0.000 1.101 6 F HN 0.218 nan 8.300 nan 0.000 0.585 7 R N 1.213 121.694 120.500 -0.031 0.000 2.721 7 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 7 R C -1.915 174.321 176.300 -0.107 0.000 1.721 7 R CA -0.341 55.710 56.100 -0.082 0.000 1.325 7 R CB 0.501 30.764 30.300 -0.062 0.000 1.271 7 R HN 0.165 nan 8.270 nan 0.000 0.556 8 L N 3.793 124.951 121.223 -0.109 0.000 2.372 8 L HA 0.590 4.930 4.340 -0.000 0.000 0.273 8 L C -1.104 175.637 176.870 -0.215 0.000 0.989 8 L CA -0.860 53.928 54.840 -0.087 0.000 0.841 8 L CB 1.173 43.205 42.059 -0.045 0.000 1.225 8 L HN 0.403 nan 8.230 nan 0.000 0.414 9 R N 5.932 126.321 120.500 -0.185 0.000 2.247 9 R HA 0.445 4.785 4.340 -0.000 0.000 0.329 9 R C -2.502 173.607 176.300 -0.318 0.000 1.014 9 R CA -1.786 54.003 56.100 -0.519 0.000 0.907 9 R CB 0.836 30.910 30.300 -0.376 0.000 1.146 9 R HN 0.335 nan 8.270 nan 0.000 0.499 10 P HA 0.186 nan 4.420 nan 0.000 0.276 10 P C -2.368 174.810 177.300 -0.202 0.000 1.244 10 P CA -1.954 60.961 63.100 -0.307 0.000 0.801 10 P CB 0.767 32.088 31.700 -0.632 0.000 1.006 11 P HA 0.168 nan 4.420 nan 0.000 0.237 11 P C -0.618 176.506 177.300 -0.293 0.000 1.723 11 P CA 0.242 63.046 63.100 -0.494 0.000 0.882 11 P CB -0.540 30.968 31.700 -0.320 0.000 1.810 12 A N 1.114 123.841 122.820 -0.156 0.000 2.371 12 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 12 A C 0.515 178.134 177.584 0.058 0.000 1.068 12 A CA -0.571 51.456 52.037 -0.017 0.000 0.744 12 A CB 0.863 19.892 19.000 0.048 0.000 1.239 12 A HN 0.177 nan 8.150 nan 0.000 0.435 13 M N 0.558 120.175 119.600 0.028 0.000 7.319 13 M HA -0.319 4.161 4.480 -0.000 0.000 0.311 13 M C 1.583 177.870 176.300 -0.023 0.000 0.480 13 M CA 1.845 57.153 55.300 0.013 0.000 1.311 13 M CB -1.464 31.155 32.600 0.033 0.000 0.421 13 M HN 1.147 nan 8.290 nan 0.000 0.799 14 G N -0.749 108.001 108.800 -0.084 0.000 2.485 14 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.221 14 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.221 14 G C 0.860 175.657 174.900 -0.172 0.000 1.115 14 G CA 1.519 46.521 45.100 -0.163 0.000 0.751 14 G HN 0.448 nan 8.290 nan 0.000 0.567 15 F N 0.458 120.381 119.950 -0.046 0.000 2.365 15 F HA 0.131 4.657 4.527 -0.000 0.000 0.300 15 F C 2.422 178.237 175.800 0.024 0.000 1.090 15 F CA 0.417 58.417 58.000 0.000 0.000 1.408 15 F CB -0.103 38.892 39.000 -0.008 0.000 1.060 15 F HN 0.058 nan 8.300 nan 0.000 0.534 16 L N -0.379 120.873 121.223 0.048 0.000 2.362 16 L HA -0.173 4.167 4.340 -0.000 0.000 0.219 16 L C 1.683 178.594 176.870 0.069 0.000 1.134 16 L CA 0.567 55.388 54.840 -0.033 0.000 0.807 16 L CB -0.539 41.455 42.059 -0.108 0.000 0.927 16 L HN 0.105 nan 8.230 nan 0.000 0.447 17 N N 0.430 119.166 118.700 0.060 0.000 2.446 17 N HA 0.040 4.780 4.740 -0.000 0.000 0.179 17 N C 0.841 176.400 175.510 0.081 0.000 1.054 17 N CA 0.466 53.545 53.050 0.048 0.000 0.905 17 N CB -0.036 38.453 38.487 0.002 0.000 0.973 17 N HN 0.195 nan 8.380 nan 0.000 0.448 18 A N 0.859 123.766 122.820 0.144 0.000 2.466 18 A HA 0.070 4.390 4.320 -0.000 0.000 0.238 18 A C 1.568 179.216 177.584 0.106 0.000 1.074 18 A CA -0.242 51.881 52.037 0.144 0.000 0.774 18 A CB 0.383 19.525 19.000 0.237 0.000 1.015 18 A HN 0.236 nan 8.150 nan 0.000 0.498 19 R N 1.132 121.669 120.500 0.062 0.000 2.094 19 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 19 R C 1.912 178.208 176.300 -0.006 0.000 1.137 19 R CA 2.444 58.565 56.100 0.035 0.000 0.943 19 R CB -0.770 29.552 30.300 0.036 0.000 0.850 19 R HN 0.906 nan 8.270 nan 0.000 0.433 20 I N -2.206 118.324 120.570 -0.067 0.000 2.367 20 I HA -0.312 3.858 4.170 -0.000 0.000 0.256 20 I C 1.135 177.028 176.117 -0.373 0.000 1.132 20 I CA 1.675 62.827 61.300 -0.248 0.000 1.397 20 I CB -0.487 37.279 38.000 -0.390 0.000 1.074 20 I HN 0.183 nan 8.210 nan 0.000 0.435 21 Y N 1.469 121.761 120.300 -0.013 0.000 2.558 21 Y HA 0.044 4.594 4.550 -0.000 0.000 0.273 21 Y C 2.939 178.832 175.900 -0.013 0.000 1.100 21 Y CA 1.059 59.146 58.100 -0.021 0.000 1.276 21 Y CB -0.336 38.120 38.460 -0.007 0.000 1.196 21 Y HN 0.261 nan 8.280 nan 0.000 0.527 22 T N -1.989 112.645 114.554 0.134 0.000 2.978 22 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 22 T C 1.156 175.879 174.700 0.040 0.000 1.063 22 T CA 0.545 62.692 62.100 0.077 0.000 1.140 22 T CB -0.043 68.860 68.868 0.059 0.000 0.886 22 T HN -0.148 nan 8.240 nan 0.000 0.470 23 R N 2.173 122.685 120.500 0.020 0.000 4.231 23 R HA 0.313 4.652 4.340 -0.000 0.000 0.250 23 R C -2.126 174.159 176.300 -0.025 0.000 1.600 23 R CA -2.731 53.367 56.100 -0.003 0.000 1.523 23 R CB -0.080 30.217 30.300 -0.004 0.000 1.422 23 R HN 0.375 nan 8.270 nan 0.000 0.759 24 P HA -0.172 nan 4.420 nan 0.000 0.218 24 P C 0.531 177.803 177.300 -0.047 0.000 1.148 24 P CA 1.177 64.254 63.100 -0.037 0.000 0.822 24 P CB 0.261 31.955 31.700 -0.010 0.000 0.784 25 D N 0.339 120.715 120.400 -0.040 0.000 2.106 25 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 25 D C 1.687 177.938 176.300 -0.081 0.000 0.997 25 D CA 1.344 55.313 54.000 -0.052 0.000 0.834 25 D CB -1.490 39.284 40.800 -0.043 0.000 0.956 25 D HN 0.187 nan 8.370 nan 0.000 0.448 26 I N -0.399 120.123 120.570 -0.081 0.000 2.394 26 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 26 I C 2.766 178.813 176.117 -0.117 0.000 1.136 26 I CA 0.595 61.819 61.300 -0.127 0.000 1.425 26 I CB -0.350 37.606 38.000 -0.074 0.000 1.079 26 I HN -0.011 nan 8.210 nan 0.000 0.425 27 R N 1.347 121.814 120.500 -0.055 0.000 2.062 27 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 27 R C 2.069 178.345 176.300 -0.041 0.000 1.136 27 R CA 1.795 57.877 56.100 -0.031 0.000 0.948 27 R CB -0.192 30.043 30.300 -0.109 0.000 0.845 27 R HN 0.285 nan 8.270 nan 0.000 0.430 28 N N 0.824 119.484 118.700 -0.066 0.000 2.272 28 N HA -0.207 4.533 4.740 -0.000 0.000 0.185 28 N C 1.710 177.186 175.510 -0.057 0.000 1.014 28 N CA 1.084 54.102 53.050 -0.053 0.000 0.870 28 N CB -0.379 38.078 38.487 -0.049 0.000 0.975 28 N HN 0.322 nan 8.380 nan 0.000 0.433 29 R N -0.258 120.173 120.500 -0.115 0.000 2.066 29 R HA -0.049 4.290 4.340 -0.000 0.000 0.232 29 R C 1.537 177.753 176.300 -0.140 0.000 1.131 29 R CA 1.040 57.037 56.100 -0.172 0.000 0.955 29 R CB -0.261 29.865 30.300 -0.289 0.000 0.851 29 R HN 0.045 nan 8.270 nan 0.000 0.432 30 F N 1.006 120.941 119.950 -0.026 0.000 2.134 30 F HA -0.126 4.400 4.527 -0.000 0.000 0.299 30 F C 2.549 178.330 175.800 -0.033 0.000 1.097 30 F CA 1.640 59.624 58.000 -0.028 0.000 1.264 30 F CB -0.970 38.004 39.000 -0.043 0.000 1.001 30 F HN 0.044 nan 8.300 nan 0.000 0.479 31 T N 0.090 114.714 114.554 0.116 0.000 2.652 31 T HA -0.216 4.133 4.350 -0.000 0.000 0.267 31 T C 2.127 176.895 174.700 0.113 0.000 1.039 31 T CA 1.677 63.825 62.100 0.081 0.000 1.153 31 T CB -0.274 68.602 68.868 0.012 0.000 0.863 31 T HN 0.214 nan 8.240 nan 0.000 0.428 32 R N 0.640 121.177 120.500 0.063 0.000 2.115 32 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 32 R C 2.747 179.070 176.300 0.038 0.000 1.100 32 R CA 0.757 56.881 56.100 0.040 0.000 0.980 32 R CB -0.238 30.069 30.300 0.011 0.000 0.875 32 R HN 0.493 nan 8.270 nan 0.000 0.445 33 Q N 0.805 120.640 119.800 0.059 0.000 2.112 33 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 33 Q C 2.134 178.181 176.000 0.079 0.000 0.987 33 Q CA 1.392 57.243 55.803 0.081 0.000 0.858 33 Q CB -0.096 28.731 28.738 0.149 0.000 0.905 33 Q HN 0.345 nan 8.270 nan 0.000 0.420 34 L N -1.655 119.627 121.223 0.099 0.000 2.201 34 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 34 L C 1.418 178.291 176.870 0.005 0.000 1.105 34 L CA 1.039 55.932 54.840 0.088 0.000 0.775 34 L CB -0.019 42.141 42.059 0.168 0.000 0.913 34 L HN 0.569 nan 8.230 nan 0.000 0.440 35 G N -2.031 106.733 108.800 -0.059 0.000 2.205 35 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.180 35 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.180 35 G C 0.031 174.748 174.900 -0.304 0.000 1.004 35 G CA -0.663 44.334 45.100 -0.172 0.000 0.670 35 G HN 0.084 nan 8.290 nan 0.000 0.496 36 F N 1.059 120.961 119.950 -0.080 0.000 2.408 36 F HA 0.730 5.257 4.527 -0.000 0.000 0.325 36 F C 0.644 176.406 175.800 -0.063 0.000 1.082 36 F CA -0.961 56.971 58.000 -0.114 0.000 1.032 36 F CB 0.904 39.798 39.000 -0.177 0.000 1.259 36 F HN -0.206 nan 8.300 nan 0.000 0.503 37 E N 1.795 122.099 120.200 0.174 0.000 2.197 37 E HA 0.294 4.644 4.350 -0.000 0.000 0.281 37 E C -2.386 174.250 176.600 0.061 0.000 0.995 37 E CA -2.212 54.240 56.400 0.087 0.000 0.808 37 E CB 1.068 30.807 29.700 0.064 0.000 1.093 37 E HN 0.137 nan 8.360 nan 0.000 0.394 38 P HA -0.081 nan 4.420 nan 0.000 0.263 38 P C -0.794 176.498 177.300 -0.012 0.000 1.175 38 P CA 0.306 63.393 63.100 -0.022 0.000 0.761 38 P CB 0.408 32.094 31.700 -0.024 0.000 0.794 39 A N 6.395 129.197 122.820 -0.031 0.000 2.477 39 A HA 0.245 4.564 4.320 -0.000 0.000 0.246 39 A C -1.201 176.406 177.584 0.039 0.000 1.078 39 A CA -0.751 51.303 52.037 0.029 0.000 0.770 39 A CB -0.623 18.443 19.000 0.112 0.000 1.011 39 A HN 0.412 nan 8.150 nan 0.000 0.494 40 P HA -0.202 nan 4.420 nan 0.000 0.214 40 P C 1.878 179.210 177.300 0.053 0.000 1.163 40 P CA 2.203 65.328 63.100 0.042 0.000 0.883 40 P CB -0.167 31.555 31.700 0.037 0.000 0.788 41 S N 0.129 115.872 115.700 0.071 0.000 2.400 41 S HA -0.278 4.192 4.470 -0.000 0.000 0.234 41 S C 2.064 176.732 174.600 0.114 0.000 1.049 41 S CA 1.813 60.063 58.200 0.084 0.000 1.039 41 S CB -1.638 61.620 63.200 0.096 0.000 0.856 41 S HN 0.197 nan 8.310 nan 0.000 0.465 42 A N 1.061 123.958 122.820 0.127 0.000 2.072 42 A HA 0.110 4.429 4.320 -0.000 0.000 0.216 42 A C 2.260 179.898 177.584 0.090 0.000 1.156 42 A CA 0.807 52.912 52.037 0.114 0.000 0.701 42 A CB -0.263 18.679 19.000 -0.097 0.000 0.816 42 A HN 0.481 nan 8.150 nan 0.000 0.458 43 E N 0.433 120.661 120.200 0.048 0.000 2.014 43 E HA -0.118 4.231 4.350 -0.000 0.000 0.190 43 E C 1.794 178.417 176.600 0.038 0.000 0.980 43 E CA 0.947 57.368 56.400 0.034 0.000 0.807 43 E CB -0.423 29.289 29.700 0.021 0.000 0.770 43 E HN 0.566 nan 8.360 nan 0.000 0.451 44 E N 1.075 121.295 120.200 0.032 0.000 2.187 44 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 44 E C 0.240 176.847 176.600 0.012 0.000 1.004 44 E CA 0.673 57.086 56.400 0.021 0.000 0.813 44 E CB -0.209 29.503 29.700 0.019 0.000 0.736 44 E HN 0.281 nan 8.360 nan 0.000 0.468 45 K N 0.286 120.698 120.400 0.020 0.000 3.161 45 K HA -0.131 4.189 4.320 -0.000 0.000 0.270 45 K C -0.328 176.229 176.600 -0.071 0.000 1.115 45 K CA 0.674 56.935 56.287 -0.043 0.000 0.789 45 K CB -1.874 30.586 32.500 -0.066 0.000 1.256 45 K HN 0.153 nan 8.250 nan 0.000 0.492 46 S N 0.509 116.190 115.700 -0.031 0.000 2.552 46 S HA 0.419 4.888 4.470 -0.000 0.000 0.314 46 S C 0.633 175.201 174.600 -0.053 0.000 1.099 46 S CA -1.004 57.178 58.200 -0.031 0.000 1.070 46 S CB 1.757 64.956 63.200 -0.002 0.000 0.998 46 S HN 0.304 nan 8.310 nan 0.000 0.474 47 L N 4.478 125.654 121.223 -0.079 0.000 2.056 47 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 47 L C 2.339 179.116 176.870 -0.155 0.000 1.078 47 L CA 1.871 56.604 54.840 -0.179 0.000 0.749 47 L CB -0.573 41.403 42.059 -0.139 0.000 0.901 47 L HN 0.796 nan 8.230 nan 0.000 0.433 48 E N -0.458 119.764 120.200 0.038 0.000 2.150 48 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 48 E C 2.299 178.955 176.600 0.094 0.000 0.985 48 E CA 1.142 57.636 56.400 0.156 0.000 0.814 48 E CB -0.341 29.442 29.700 0.139 0.000 0.752 48 E HN 0.536 nan 8.360 nan 0.000 0.466 49 L N 0.532 121.773 121.223 0.030 0.000 2.072 49 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 49 L C 2.618 179.482 176.870 -0.010 0.000 1.079 49 L CA 0.572 55.425 54.840 0.022 0.000 0.752 49 L CB -0.135 41.936 42.059 0.020 0.000 0.906 49 L HN 0.149 nan 8.230 nan 0.000 0.436 50 M N -0.948 118.604 119.600 -0.079 0.000 2.082 50 M HA -0.310 4.170 4.480 -0.000 0.000 0.258 50 M C 2.182 178.369 176.300 -0.188 0.000 1.069 50 M CA 2.083 57.272 55.300 -0.185 0.000 1.102 50 M CB -0.281 32.141 32.600 -0.298 0.000 1.336 50 M HN 0.174 nan 8.290 nan 0.000 0.404 51 F N 1.015 120.899 119.950 -0.109 0.000 2.171 51 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 51 F C 2.323 178.060 175.800 -0.105 0.000 1.090 51 F CA 1.531 59.450 58.000 -0.136 0.000 1.293 51 F CB -0.823 38.085 39.000 -0.154 0.000 1.013 51 F HN 0.292 nan 8.300 nan 0.000 0.486 52 E N -0.022 120.246 120.200 0.112 0.000 2.031 52 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 52 E C 2.126 178.739 176.600 0.021 0.000 0.994 52 E CA 1.581 58.011 56.400 0.050 0.000 0.800 52 E CB -0.229 29.493 29.700 0.037 0.000 0.752 52 E HN 0.470 nan 8.360 nan 0.000 0.447 53 E N 0.378 120.578 120.200 -0.001 0.000 2.085 53 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 53 E C 2.067 178.647 176.600 -0.033 0.000 0.994 53 E CA 1.076 57.465 56.400 -0.018 0.000 0.801 53 E CB -0.079 29.598 29.700 -0.039 0.000 0.743 53 E HN 0.227 nan 8.360 nan 0.000 0.453 54 M N 0.226 119.791 119.600 -0.058 0.000 2.065 54 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 54 M C 2.382 178.671 176.300 -0.017 0.000 1.069 54 M CA 1.807 57.075 55.300 -0.054 0.000 1.110 54 M CB -0.156 32.417 32.600 -0.045 0.000 1.328 54 M HN 0.194 nan 8.290 nan 0.000 0.405 55 A N -0.028 122.790 122.820 -0.003 0.000 1.908 55 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 55 A C 2.224 179.803 177.584 -0.009 0.000 1.181 55 A CA 2.088 54.117 52.037 -0.014 0.000 0.627 55 A CB -1.167 17.824 19.000 -0.015 0.000 0.818 55 A HN 0.627 nan 8.150 nan 0.000 0.445 56 A N -0.630 122.191 122.820 0.001 0.000 2.019 56 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 56 A C 2.293 179.887 177.584 0.017 0.000 1.164 56 A CA 1.859 53.902 52.037 0.010 0.000 0.644 56 A CB -0.659 18.351 19.000 0.017 0.000 0.805 56 A HN 1.082 nan 8.150 nan 0.000 0.449 57 A N -2.158 120.673 122.820 0.018 0.000 2.178 57 A HA 0.421 4.741 4.320 -0.000 0.000 0.211 57 A C 1.787 179.380 177.584 0.016 0.000 1.157 57 A CA 1.220 53.280 52.037 0.039 0.000 0.780 57 A CB -0.613 18.424 19.000 0.062 0.000 0.828 57 A HN 1.835 nan 8.150 nan 0.000 0.476 58 G N -0.852 107.944 108.800 -0.007 0.000 2.141 58 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.231 58 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.231 58 G C 0.031 174.901 174.900 -0.050 0.000 0.984 58 G CA 0.123 45.204 45.100 -0.031 0.000 0.660 58 G HN 0.455 nan 8.290 nan 0.000 0.525 59 I N 1.026 121.577 120.570 -0.032 0.000 2.322 59 I HA 0.261 4.430 4.170 -0.000 0.000 0.292 59 I C 1.355 177.450 176.117 -0.037 0.000 1.060 59 I CA -0.070 61.216 61.300 -0.024 0.000 1.309 59 I CB 1.357 39.369 38.000 0.021 0.000 1.415 59 I HN 0.329 nan 8.210 nan 0.000 0.492 60 E N 5.498 125.672 120.200 -0.044 0.000 2.216 60 E HA 0.039 4.389 4.350 -0.000 0.000 0.192 60 E C 0.170 176.725 176.600 -0.075 0.000 0.973 60 E CA 0.707 57.069 56.400 -0.064 0.000 0.851 60 E CB 0.591 30.250 29.700 -0.068 0.000 0.804 60 E HN 0.686 nan 8.360 nan 0.000 0.477 61 Q N -1.366 118.418 119.800 -0.026 0.000 2.553 61 Q HA 0.651 4.991 4.340 -0.000 0.000 0.293 61 Q C -1.029 175.002 176.000 0.052 0.000 1.038 61 Q CA -0.888 54.897 55.803 -0.030 0.000 0.777 61 Q CB 2.404 31.177 28.738 0.059 0.000 1.487 61 Q HN 0.138 nan 8.270 nan 0.000 0.426 62 G N -0.249 108.602 108.800 0.086 0.000 2.733 62 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 62 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 62 G C -1.540 173.454 174.900 0.158 0.000 1.422 62 G CA -0.434 44.749 45.100 0.139 0.000 0.942 62 G HN 0.284 nan 8.290 nan 0.000 0.510 63 V N 0.559 120.471 119.914 -0.004 0.000 2.364 63 V HA 0.299 4.419 4.120 -0.000 0.000 0.272 63 V C -0.037 175.988 176.094 -0.116 0.000 1.036 63 V CA -0.643 61.577 62.300 -0.134 0.000 0.880 63 V CB 1.009 32.460 31.823 -0.620 0.000 0.991 63 V HN 0.823 nan 8.190 nan 0.000 0.460 64 C N 5.899 125.177 119.300 -0.036 0.000 2.239 64 C HA 0.557 5.017 4.460 -0.000 0.000 0.325 64 C C 0.367 175.410 174.990 0.088 0.000 1.231 64 C CA -0.804 58.181 59.018 -0.055 0.000 1.652 64 C CB 0.033 27.741 27.740 -0.054 0.000 2.284 64 C HN 0.648 nan 8.230 nan 0.000 0.499 65 V N 4.225 124.184 119.914 0.074 0.000 2.370 65 V HA 0.698 4.817 4.120 -0.000 0.000 0.283 65 V C 0.884 177.155 176.094 0.295 0.000 1.023 65 V CA 0.107 62.487 62.300 0.133 0.000 0.857 65 V CB 1.214 33.066 31.823 0.049 0.000 0.985 65 V HN 1.036 nan 8.190 nan 0.000 0.443 66 G N 3.841 112.781 108.800 0.233 0.000 2.606 66 G HA2 0.674 4.634 3.960 -0.000 0.000 0.262 66 G HA3 0.674 4.634 3.960 -0.000 0.000 0.262 66 G C -0.580 174.381 174.900 0.101 0.000 1.394 66 G CA -0.761 44.432 45.100 0.155 0.000 1.044 66 G HN 0.577 nan 8.290 nan 0.000 0.553 67 R N -0.780 119.744 120.500 0.039 0.000 2.569 67 R HA 0.182 4.522 4.340 -0.000 0.000 0.293 67 R C 0.668 176.972 176.300 0.006 0.000 1.186 67 R CA -0.272 55.861 56.100 0.055 0.000 0.956 67 R CB 0.908 31.254 30.300 0.075 0.000 1.196 67 R HN 0.780 nan 8.270 nan 0.000 0.444 68 N N 0.539 119.239 118.700 0.001 0.000 2.171 68 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 68 N C -0.100 175.367 175.510 -0.072 0.000 1.021 68 N CA 0.639 53.660 53.050 -0.047 0.000 0.854 68 N CB 0.272 38.725 38.487 -0.057 0.000 0.994 68 N HN 0.184 nan 8.380 nan 0.000 0.426 69 S N -0.025 115.625 115.700 -0.084 0.000 2.429 69 S HA 0.258 4.728 4.470 -0.000 0.000 0.302 69 S C -0.507 174.051 174.600 -0.071 0.000 1.115 69 S CA -0.611 57.527 58.200 -0.103 0.000 1.095 69 S CB 1.101 64.196 63.200 -0.175 0.000 0.987 69 S HN 0.402 nan 8.310 nan 0.000 0.474 70 S N 1.254 116.916 115.700 -0.064 0.000 3.631 70 S HA -0.120 4.350 4.470 -0.000 0.000 0.366 70 S C -0.259 174.320 174.600 -0.035 0.000 0.993 70 S CA 0.535 58.704 58.200 -0.052 0.000 1.167 70 S CB -1.200 61.966 63.200 -0.058 0.000 0.909 70 S HN 0.586 nan 8.310 nan 0.000 0.478 71 V N 0.691 120.588 119.914 -0.028 0.000 3.242 71 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 71 V C -0.326 175.762 176.094 -0.011 0.000 1.352 71 V CA -1.132 61.159 62.300 -0.015 0.000 1.052 71 V CB 1.889 33.709 31.823 -0.005 0.000 1.101 71 V HN 0.303 nan 8.190 nan 0.000 0.446 72 L N 2.795 124.015 121.223 -0.004 0.000 2.559 72 L HA 0.357 4.697 4.340 -0.000 0.000 0.274 72 L C 1.329 178.205 176.870 0.009 0.000 1.205 72 L CA 2.287 57.128 54.840 0.001 0.000 0.907 72 L CB -0.109 41.953 42.059 0.005 0.000 1.153 72 L HN 1.165 nan 8.230 nan 0.000 0.490 73 G N 3.158 111.965 108.800 0.012 0.000 2.176 73 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 73 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 73 G C 0.439 175.349 174.900 0.018 0.000 0.986 73 G CA 0.227 45.342 45.100 0.025 0.000 0.643 73 G HN 0.610 nan 8.290 nan 0.000 0.522 74 S N -0.424 115.272 115.700 -0.006 0.000 2.525 74 S HA 0.581 5.051 4.470 -0.000 0.000 0.278 74 S C 0.041 174.602 174.600 -0.065 0.000 1.234 74 S CA -0.043 58.142 58.200 -0.025 0.000 1.058 74 S CB 2.211 65.390 63.200 -0.035 0.000 0.983 74 S HN 1.048 nan 8.310 nan 0.000 0.495 75 V N 5.306 125.158 119.914 -0.105 0.000 2.328 75 V HA 0.442 4.562 4.120 -0.000 0.000 0.278 75 V C 0.251 176.220 176.094 -0.208 0.000 1.021 75 V CA -0.597 61.568 62.300 -0.224 0.000 0.838 75 V CB 0.864 32.416 31.823 -0.451 0.000 0.999 75 V HN 1.028 nan 8.190 nan 0.000 0.447 76 S N 5.465 121.061 115.700 -0.174 0.000 2.576 76 S HA 0.138 4.608 4.470 -0.000 0.000 0.272 76 S C 1.154 175.671 174.600 -0.139 0.000 1.352 76 S CA -0.169 57.953 58.200 -0.130 0.000 1.021 76 S CB 0.517 63.655 63.200 -0.104 0.000 0.887 76 S HN 0.792 nan 8.310 nan 0.000 0.542 77 N N 1.863 120.507 118.700 -0.093 0.000 2.094 77 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 77 N C 2.014 177.484 175.510 -0.067 0.000 1.023 77 N CA 1.713 54.722 53.050 -0.069 0.000 0.857 77 N CB -1.272 37.190 38.487 -0.043 0.000 1.013 77 N HN 0.857 nan 8.380 nan 0.000 0.426 78 A N 1.127 123.906 122.820 -0.068 0.000 1.978 78 A HA -0.170 4.149 4.320 -0.000 0.000 0.220 78 A C 1.811 179.351 177.584 -0.073 0.000 1.170 78 A CA 1.728 53.730 52.037 -0.058 0.000 0.636 78 A CB -0.351 18.617 19.000 -0.054 0.000 0.810 78 A HN 0.136 nan 8.150 nan 0.000 0.448 79 D N -0.581 119.749 120.400 -0.117 0.000 2.123 79 D HA -0.053 4.586 4.640 -0.000 0.000 0.200 79 D C 2.062 178.257 176.300 -0.175 0.000 0.976 79 D CA 1.173 55.079 54.000 -0.157 0.000 0.831 79 D CB -0.362 40.305 40.800 -0.221 0.000 0.974 79 D HN 0.192 nan 8.370 nan 0.000 0.469 80 V N 1.340 121.133 119.914 -0.201 0.000 2.332 80 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 80 V C 2.472 178.577 176.094 0.018 0.000 1.055 80 V CA 1.895 64.135 62.300 -0.101 0.000 1.038 80 V CB -0.790 30.996 31.823 -0.062 0.000 0.651 80 V HN 0.194 nan 8.190 nan 0.000 0.450 81 A N -0.154 122.667 122.820 0.002 0.000 1.930 81 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 81 A C 2.374 179.976 177.584 0.030 0.000 1.175 81 A CA 1.836 53.890 52.037 0.027 0.000 0.627 81 A CB -0.667 18.339 19.000 0.010 0.000 0.815 81 A HN 0.576 nan 8.150 nan 0.000 0.443 82 A N -0.597 122.225 122.820 0.005 0.000 2.015 82 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 82 A C 2.132 179.738 177.584 0.036 0.000 1.163 82 A CA 1.568 53.607 52.037 0.003 0.000 0.646 82 A CB -0.588 18.400 19.000 -0.021 0.000 0.806 82 A HN 0.341 nan 8.150 nan 0.000 0.448 83 V N -0.313 119.649 119.914 0.080 0.000 2.283 83 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 83 V C 3.039 179.298 176.094 0.275 0.000 1.039 83 V CA 1.704 64.111 62.300 0.179 0.000 1.016 83 V CB -1.334 30.591 31.823 0.171 0.000 0.650 83 V HN 0.556 nan 8.190 nan 0.000 0.449 84 A N 0.625 123.584 122.820 0.232 0.000 1.908 84 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 84 A C 2.337 180.010 177.584 0.149 0.000 1.181 84 A CA 2.465 54.649 52.037 0.245 0.000 0.627 84 A CB -0.554 18.553 19.000 0.178 0.000 0.818 84 A HN 0.612 nan 8.150 nan 0.000 0.445 85 K N -0.306 120.141 120.400 0.078 0.000 2.155 85 K HA 0.065 4.384 4.320 -0.000 0.000 0.203 85 K C 1.982 178.562 176.600 -0.034 0.000 1.052 85 K CA 1.165 57.465 56.287 0.023 0.000 0.948 85 K CB -0.345 32.160 32.500 0.008 0.000 0.728 85 K HN 0.297 nan 8.250 nan 0.000 0.448 86 A N 0.403 123.180 122.820 -0.072 0.000 1.972 86 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 86 A C 0.125 177.371 177.584 -0.564 0.000 1.169 86 A CA 0.898 52.749 52.037 -0.309 0.000 0.635 86 A CB -0.278 18.517 19.000 -0.341 0.000 0.810 86 A HN 0.447 nan 8.150 nan 0.000 0.446 87 Y N -1.342 119.055 120.300 0.162 0.000 2.535 87 Y HA 0.306 4.855 4.550 -0.000 0.000 0.351 87 Y C -2.058 173.843 175.900 0.002 0.000 1.050 87 Y CA -2.103 56.047 58.100 0.084 0.000 1.168 87 Y CB 0.961 39.522 38.460 0.169 0.000 1.116 87 Y HN 0.167 nan 8.280 nan 0.000 0.654 88 P HA -0.096 nan 4.420 nan 0.000 0.229 88 P C 0.606 177.875 177.300 -0.051 0.000 1.160 88 P CA 1.272 64.386 63.100 0.024 0.000 0.777 88 P CB 0.450 32.158 31.700 0.013 0.000 0.814 89 D N -0.890 119.466 120.400 -0.074 0.000 2.340 89 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 89 D C 1.250 177.417 176.300 -0.222 0.000 1.039 89 D CA 0.344 54.269 54.000 -0.124 0.000 0.866 89 D CB 0.064 40.805 40.800 -0.099 0.000 0.913 89 D HN 0.120 nan 8.370 nan 0.000 0.523 90 K N -0.483 119.733 120.400 -0.308 0.000 2.403 90 K HA 0.163 4.482 4.320 -0.000 0.000 0.199 90 K C -0.208 175.962 176.600 -0.716 0.000 1.199 90 K CA 0.214 56.159 56.287 -0.571 0.000 0.924 90 K CB 0.920 32.956 32.500 -0.773 0.000 1.137 90 K HN 0.047 nan 8.250 nan 0.000 0.510 91 F N 1.703 121.582 119.950 -0.119 0.000 2.518 91 F HA 0.337 4.864 4.527 -0.000 0.000 0.323 91 F C 0.164 175.833 175.800 -0.218 0.000 1.129 91 F CA -1.111 56.811 58.000 -0.129 0.000 0.920 91 F CB 1.197 40.214 39.000 0.028 0.000 1.160 91 F HN -0.086 nan 8.300 nan 0.000 0.440 92 H N 3.746 122.940 119.070 0.207 0.000 2.594 92 H HA 0.282 4.838 4.556 -0.000 0.000 0.304 92 H C -2.438 172.938 175.328 0.079 0.000 1.068 92 H CA -1.870 54.235 56.048 0.095 0.000 1.308 92 H CB 1.307 31.076 29.762 0.013 0.000 1.409 92 H HN 0.264 nan 8.280 nan 0.000 0.460 93 P HA 0.111 nan 4.420 nan 0.000 0.279 93 P C -0.358 176.995 177.300 0.089 0.000 1.239 93 P CA -0.432 62.747 63.100 0.131 0.000 0.789 93 P CB 1.603 33.370 31.700 0.112 0.000 0.933 94 V N 2.862 122.820 119.914 0.072 0.000 2.540 94 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 94 V C 0.829 176.957 176.094 0.057 0.000 1.035 94 V CA -0.552 61.777 62.300 0.049 0.000 0.873 94 V CB 1.848 33.684 31.823 0.022 0.000 0.992 94 V HN 0.763 nan 8.190 nan 0.000 0.428 95 G N 2.771 111.603 108.800 0.052 0.000 2.372 95 G HA2 0.524 4.483 3.960 -0.000 0.000 0.283 95 G HA3 0.524 4.483 3.960 -0.000 0.000 0.283 95 G C 0.014 174.946 174.900 0.053 0.000 1.177 95 G CA -0.124 45.001 45.100 0.043 0.000 0.842 95 G HN 0.874 nan 8.290 nan 0.000 0.503 96 S N 1.489 117.214 115.700 0.041 0.000 2.475 96 S HA 0.654 5.124 4.470 -0.000 0.000 0.298 96 S C -0.372 174.250 174.600 0.038 0.000 1.119 96 S CA -0.800 57.440 58.200 0.066 0.000 1.085 96 S CB 1.604 64.857 63.200 0.089 0.000 1.028 96 S HN 0.419 nan 8.310 nan 0.000 0.489 97 I N 2.177 122.791 120.570 0.074 0.000 2.339 97 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 97 I C 0.082 176.162 176.117 -0.062 0.000 0.994 97 I CA -0.126 61.172 61.300 -0.003 0.000 1.191 97 I CB 1.410 39.428 38.000 0.031 0.000 1.343 97 I HN 0.817 nan 8.210 nan 0.000 0.458 98 E N 6.840 126.824 120.200 -0.360 0.000 2.186 98 E HA 0.748 5.098 4.350 -0.000 0.000 0.255 98 E C -1.524 174.528 176.600 -0.914 0.000 0.881 98 E CA -0.570 55.230 56.400 -1.000 0.000 0.752 98 E CB 1.243 30.496 29.700 -0.746 0.000 1.176 98 E HN 0.705 nan 8.360 nan 0.000 0.421 99 A N 2.969 125.119 122.820 -1.118 0.000 2.549 99 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 99 A C 0.145 177.500 177.584 -0.381 0.000 1.061 99 A CA 0.005 51.709 52.037 -0.555 0.000 0.690 99 A CB 1.373 20.180 19.000 -0.321 0.000 1.287 99 A HN 0.665 nan 8.150 nan 0.000 0.402 100 A N 0.819 123.515 122.820 -0.206 0.000 1.854 100 A HA 0.333 4.653 4.320 -0.000 0.000 0.214 100 A C 1.486 179.053 177.584 -0.029 0.000 1.192 100 A CA 2.217 54.210 52.037 -0.074 0.000 0.611 100 A CB -0.767 18.203 19.000 -0.050 0.000 0.832 100 A HN 1.908 nan 8.150 nan 0.000 0.442 101 T N -3.743 110.780 114.554 -0.052 0.000 2.929 101 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 101 T C 0.777 175.451 174.700 -0.043 0.000 1.014 101 T CA -0.087 61.994 62.100 -0.031 0.000 1.051 101 T CB 1.689 70.536 68.868 -0.034 0.000 1.028 101 T HN 0.408 nan 8.240 nan 0.000 0.485 102 R N 1.385 121.871 120.500 -0.025 0.000 2.117 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 102 R C 1.901 178.164 176.300 -0.062 0.000 1.143 102 R CA 1.701 57.781 56.100 -0.035 0.000 0.968 102 R CB -0.211 30.081 30.300 -0.014 0.000 0.863 102 R HN 0.729 nan 8.270 nan 0.000 0.444 103 K N -0.099 120.267 120.400 -0.057 0.000 2.228 103 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 103 K C 1.930 178.480 176.600 -0.084 0.000 1.051 103 K CA 1.144 57.390 56.287 -0.068 0.000 0.960 103 K CB 0.104 32.574 32.500 -0.050 0.000 0.743 103 K HN 0.316 nan 8.250 nan 0.000 0.458 104 E N 0.474 120.623 120.200 -0.085 0.000 2.110 104 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 104 E C 1.869 178.394 176.600 -0.124 0.000 0.988 104 E CA 1.107 57.445 56.400 -0.103 0.000 0.804 104 E CB 0.024 29.655 29.700 -0.116 0.000 0.745 104 E HN 0.305 nan 8.360 nan 0.000 0.458 105 A N 0.331 123.077 122.820 -0.125 0.000 1.930 105 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 105 A C 1.989 179.486 177.584 -0.145 0.000 1.176 105 A CA 0.860 52.819 52.037 -0.131 0.000 0.632 105 A CB -0.188 18.749 19.000 -0.104 0.000 0.819 105 A HN 0.131 nan 8.150 nan 0.000 0.445 106 M N 0.160 119.663 119.600 -0.163 0.000 2.132 106 M HA 0.061 4.540 4.480 -0.000 0.000 0.263 106 M C 2.273 178.458 176.300 -0.192 0.000 1.065 106 M CA 1.074 56.234 55.300 -0.234 0.000 1.122 106 M CB -1.071 31.390 32.600 -0.231 0.000 1.365 106 M HN 0.420 nan 8.290 nan 0.000 0.411 107 A N -0.702 122.036 122.820 -0.136 0.000 1.948 107 A HA -0.257 4.062 4.320 -0.000 0.000 0.220 107 A C 2.081 179.605 177.584 -0.100 0.000 1.177 107 A CA 1.969 53.943 52.037 -0.106 0.000 0.636 107 A CB -0.713 18.234 19.000 -0.089 0.000 0.815 107 A HN 0.674 nan 8.150 nan 0.000 0.449 108 Q N -1.964 117.771 119.800 -0.108 0.000 2.137 108 Q HA -0.098 4.241 4.340 -0.000 0.000 0.198 108 Q C 2.109 178.063 176.000 -0.076 0.000 0.960 108 Q CA 1.367 57.116 55.803 -0.091 0.000 0.847 108 Q CB -0.251 28.425 28.738 -0.102 0.000 0.915 108 Q HN 0.690 nan 8.270 nan 0.000 0.448 109 M N 0.972 120.512 119.600 -0.100 0.000 2.073 109 M HA -0.288 4.192 4.480 -0.000 0.000 0.258 109 M C 2.089 178.353 176.300 -0.059 0.000 1.070 109 M CA 1.887 57.135 55.300 -0.086 0.000 1.103 109 M CB -0.292 32.188 32.600 -0.200 0.000 1.321 109 M HN 0.010 nan 8.290 nan 0.000 0.405 110 Q N 0.517 120.260 119.800 -0.095 0.000 2.096 110 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 110 Q C 2.021 178.005 176.000 -0.026 0.000 0.993 110 Q CA 2.623 58.395 55.803 -0.052 0.000 0.862 110 Q CB -0.636 28.063 28.738 -0.065 0.000 0.915 110 Q HN 0.766 nan 8.270 nan 0.000 0.416 111 E N -0.710 119.468 120.200 -0.037 0.000 2.106 111 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 111 E C 2.052 178.644 176.600 -0.013 0.000 0.984 111 E CA 1.112 57.496 56.400 -0.027 0.000 0.806 111 E CB -0.197 29.480 29.700 -0.039 0.000 0.750 111 E HN 0.506 nan 8.360 nan 0.000 0.458 112 I N 1.045 121.609 120.570 -0.009 0.000 2.163 112 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 112 I C 2.479 178.611 176.117 0.025 0.000 1.085 112 I CA 1.061 62.367 61.300 0.009 0.000 1.347 112 I CB -0.196 37.815 38.000 0.018 0.000 1.044 112 I HN 0.194 nan 8.210 nan 0.000 0.408 113 L N 0.003 121.247 121.223 0.035 0.000 2.131 113 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 113 L C 1.943 178.832 176.870 0.033 0.000 1.092 113 L CA 1.077 55.946 54.840 0.048 0.000 0.759 113 L CB -0.706 41.396 42.059 0.072 0.000 0.903 113 L HN 0.290 nan 8.230 nan 0.000 0.435 114 D N 0.126 120.538 120.400 0.019 0.000 2.224 114 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 114 D C 2.165 178.471 176.300 0.011 0.000 0.965 114 D CA 0.932 54.939 54.000 0.013 0.000 0.852 114 D CB 0.053 40.854 40.800 0.002 0.000 0.947 114 D HN 0.299 nan 8.370 nan 0.000 0.494 115 L N -0.042 121.187 121.223 0.010 0.000 2.610 115 L HA 0.096 4.436 4.340 -0.000 0.000 0.232 115 L C 1.400 178.283 176.870 0.022 0.000 1.149 115 L CA 0.299 55.145 54.840 0.010 0.000 0.872 115 L CB -0.332 41.730 42.059 0.005 0.000 0.992 115 L HN 0.091 nan 8.230 nan 0.000 0.447 116 G N 0.748 109.564 108.800 0.027 0.000 2.168 116 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 116 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 116 G C 0.300 175.227 174.900 0.045 0.000 0.997 116 G CA 0.082 45.203 45.100 0.035 0.000 0.708 116 G HN 0.349 nan 8.290 nan 0.000 0.520 117 I N -0.501 120.096 120.570 0.044 0.000 2.581 117 I HA 0.416 4.585 4.170 -0.000 0.000 0.288 117 I C 1.328 177.477 176.117 0.054 0.000 1.047 117 I CA -0.623 60.708 61.300 0.052 0.000 1.374 117 I CB 1.027 39.055 38.000 0.047 0.000 1.423 117 I HN -0.083 nan 8.210 nan 0.000 0.549 118 R N 5.023 125.555 120.500 0.053 0.000 2.549 118 R HA 0.485 4.825 4.340 -0.000 0.000 0.361 118 R C -0.590 175.739 176.300 0.047 0.000 0.969 118 R CA -0.024 56.105 56.100 0.049 0.000 1.158 118 R CB 0.435 30.758 30.300 0.038 0.000 1.456 118 R HN 0.520 nan 8.270 nan 0.000 0.540 119 I N 0.339 120.939 120.570 0.050 0.000 2.608 119 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 119 I C -0.635 175.522 176.117 0.067 0.000 1.049 119 I CA -1.173 60.159 61.300 0.053 0.000 1.063 119 I CB 3.001 41.026 38.000 0.041 0.000 1.248 119 I HN -0.341 nan 8.210 nan 0.000 0.424 120 V N 4.865 124.828 119.914 0.082 0.000 2.864 120 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 120 V C -1.191 174.967 176.094 0.107 0.000 1.073 120 V CA -0.386 61.971 62.300 0.093 0.000 0.956 120 V CB 2.342 34.230 31.823 0.108 0.000 1.023 120 V HN 0.844 nan 8.190 nan 0.000 0.435 121 N N 4.022 122.790 118.700 0.113 0.000 2.354 121 N HA 0.599 5.339 4.740 -0.000 0.000 0.287 121 N C -1.602 174.009 175.510 0.168 0.000 1.016 121 N CA -0.450 52.676 53.050 0.126 0.000 0.871 121 N CB 1.416 39.967 38.487 0.106 0.000 1.299 121 N HN 0.683 nan 8.380 nan 0.000 0.482 122 L N 2.415 123.744 121.223 0.177 0.000 2.333 122 L HA 0.484 4.823 4.340 -0.000 0.000 0.280 122 L C -0.148 176.795 176.870 0.121 0.000 1.004 122 L CA -0.513 54.458 54.840 0.219 0.000 0.820 122 L CB 1.951 44.151 42.059 0.235 0.000 1.247 122 L HN 0.554 nan 8.230 nan 0.000 0.416 123 E N 3.723 123.988 120.200 0.108 0.000 3.786 123 E HA 0.178 4.528 4.350 -0.000 0.000 0.215 123 E C -1.924 174.371 176.600 -0.509 0.000 1.188 123 E CA -1.403 54.964 56.400 -0.056 0.000 1.248 123 E CB 1.101 30.849 29.700 0.079 0.000 1.260 123 E HN 0.413 nan 8.360 nan 0.000 0.426 124 P HA -0.058 nan 4.420 nan 0.000 0.225 124 P C 1.482 178.249 177.300 -0.890 0.000 1.156 124 P CA 0.624 62.698 63.100 -1.710 0.000 0.787 124 P CB 0.259 31.248 31.700 -1.185 0.000 0.802 125 G N 0.490 109.028 108.800 -0.437 0.000 2.509 125 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 125 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 125 G C 1.259 175.952 174.900 -0.345 0.000 1.124 125 G CA 0.949 45.822 45.100 -0.377 0.000 0.776 125 G HN 0.386 nan 8.290 nan 0.000 0.547 126 V N -4.739 115.036 119.914 -0.231 0.000 3.578 126 V HA 0.370 4.489 4.120 -0.000 0.000 0.290 126 V C 0.518 176.695 176.094 0.139 0.000 1.376 126 V CA -1.322 60.949 62.300 -0.049 0.000 1.083 126 V CB -0.677 31.157 31.823 0.018 0.000 0.911 126 V HN 0.153 nan 8.190 nan 0.000 0.433 127 W N 0.708 121.985 121.300 -0.038 0.000 2.148 127 W HA 0.589 5.249 4.660 -0.000 0.000 0.347 127 W C 1.798 178.296 176.519 -0.037 0.000 1.288 127 W CA -0.425 56.904 57.345 -0.028 0.000 1.252 127 W CB 0.244 29.694 29.460 -0.017 0.000 1.156 127 W HN 0.216 nan 8.180 nan 0.000 0.580 128 A N 2.012 124.961 122.820 0.215 0.000 1.971 128 A HA -0.190 4.130 4.320 -0.000 0.000 0.222 128 A C 1.014 178.659 177.584 0.101 0.000 1.182 128 A CA 1.798 53.897 52.037 0.104 0.000 0.649 128 A CB -0.796 18.233 19.000 0.048 0.000 0.818 128 A HN 0.468 nan 8.150 nan 0.000 0.458 129 T N 1.693 116.341 114.554 0.157 0.000 2.893 129 T HA 0.502 4.852 4.350 -0.000 0.000 0.324 129 T C -2.844 171.959 174.700 0.172 0.000 1.082 129 T CA -1.040 61.141 62.100 0.135 0.000 0.983 129 T CB 1.549 70.493 68.868 0.126 0.000 1.005 129 T HN 0.090 nan 8.240 nan 0.000 0.475 130 P HA 0.421 nan 4.420 nan 0.000 0.275 130 P C -0.386 176.925 177.300 0.018 0.000 1.228 130 P CA -0.592 62.488 63.100 -0.033 0.000 0.786 130 P CB 0.590 32.158 31.700 -0.220 0.000 0.927 131 M N -0.019 119.543 119.600 -0.064 0.000 2.631 131 M HA 0.517 4.997 4.480 -0.000 0.000 0.288 131 M C -0.815 175.386 176.300 -0.164 0.000 1.260 131 M CA -0.912 54.351 55.300 -0.062 0.000 0.842 131 M CB 1.840 34.440 32.600 0.000 0.000 1.743 131 M HN 0.181 nan 8.290 nan 0.000 0.461 132 H N 1.329 120.329 119.070 -0.115 0.000 2.615 132 H HA 0.163 4.718 4.556 -0.000 0.000 0.363 132 H C 1.350 176.612 175.328 -0.111 0.000 1.148 132 H CA 0.246 56.118 56.048 -0.293 0.000 1.401 132 H CB 1.914 31.322 29.762 -0.591 0.000 1.461 132 H HN 0.755 nan 8.280 nan 0.000 0.588 133 V N -0.038 119.919 119.914 0.072 0.000 2.720 133 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 133 V C 1.063 177.389 176.094 0.388 0.000 1.082 133 V CA 1.960 64.380 62.300 0.201 0.000 1.101 133 V CB -0.426 31.504 31.823 0.178 0.000 0.693 133 V HN 0.733 nan 8.190 nan 0.000 0.479 134 D N -0.485 120.122 120.400 0.345 0.000 2.395 134 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 134 D C 0.385 176.836 176.300 0.252 0.000 1.146 134 D CA -0.388 53.879 54.000 0.444 0.000 0.830 134 D CB -0.686 40.319 40.800 0.343 0.000 0.958 134 D HN 0.564 nan 8.370 nan 0.000 0.501 135 D N 1.759 122.284 120.400 0.209 0.000 2.425 135 D HA -0.056 4.584 4.640 -0.000 0.000 0.247 135 D C 1.752 178.074 176.300 0.036 0.000 1.147 135 D CA -0.170 53.887 54.000 0.096 0.000 0.879 135 D CB 1.168 42.026 40.800 0.096 0.000 1.179 135 D HN 0.232 nan 8.370 nan 0.000 0.456 136 R N 4.155 124.596 120.500 -0.098 0.000 2.140 136 R HA -0.249 4.091 4.340 -0.000 0.000 0.250 136 R C 1.687 178.000 176.300 0.022 0.000 1.150 136 R CA 1.282 57.293 56.100 -0.150 0.000 0.966 136 R CB -0.379 29.857 30.300 -0.107 0.000 0.869 136 R HN 0.431 nan 8.270 nan 0.000 0.445 137 R N 0.615 121.145 120.500 0.051 0.000 2.127 137 R HA -0.033 4.306 4.340 -0.000 0.000 0.238 137 R C 2.286 178.629 176.300 0.071 0.000 1.134 137 R CA 1.599 57.741 56.100 0.071 0.000 0.975 137 R CB -0.310 30.039 30.300 0.082 0.000 0.865 137 R HN 0.337 nan 8.270 nan 0.000 0.447 138 L N -1.220 120.046 121.223 0.070 0.000 2.418 138 L HA -0.045 4.295 4.340 -0.000 0.000 0.218 138 L C 1.620 178.350 176.870 -0.233 0.000 1.125 138 L CA 0.314 55.067 54.840 -0.144 0.000 0.835 138 L CB -0.209 41.690 42.059 -0.267 0.000 0.953 138 L HN 0.110 nan 8.230 nan 0.000 0.454 139 Y N 0.814 121.063 120.300 -0.085 0.000 2.207 139 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 139 Y C -0.165 175.784 175.900 0.081 0.000 1.156 139 Y CA 0.983 59.169 58.100 0.143 0.000 1.182 139 Y CB -1.817 36.860 38.460 0.362 0.000 0.979 139 Y HN 0.184 nan 8.280 nan 0.000 0.521 140 P HA -0.169 nan 4.420 nan 0.000 0.218 140 P C 1.809 179.133 177.300 0.040 0.000 1.149 140 P CA 1.195 64.366 63.100 0.119 0.000 0.817 140 P CB -0.068 31.683 31.700 0.085 0.000 0.785 141 L N -2.080 119.092 121.223 -0.086 0.000 2.072 141 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 141 L C 2.053 178.882 176.870 -0.067 0.000 1.079 141 L CA 1.770 56.563 54.840 -0.078 0.000 0.752 141 L CB -1.249 40.719 42.059 -0.152 0.000 0.906 141 L HN -0.110 nan 8.230 nan 0.000 0.436 142 Y N 0.348 120.473 120.300 -0.292 0.000 2.207 142 Y HA -0.167 4.383 4.550 -0.000 0.000 0.287 142 Y C 2.668 178.156 175.900 -0.686 0.000 1.156 142 Y CA 0.798 58.473 58.100 -0.709 0.000 1.182 142 Y CB -1.618 35.955 38.460 -1.478 0.000 0.979 142 Y HN 0.328 nan 8.280 nan 0.000 0.521 143 A N -0.337 122.328 122.820 -0.257 0.000 1.902 143 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 143 A C 2.182 179.827 177.584 0.102 0.000 1.181 143 A CA 1.382 53.482 52.037 0.105 0.000 0.623 143 A CB -1.349 17.834 19.000 0.306 0.000 0.818 143 A HN 0.428 nan 8.150 nan 0.000 0.443 144 F N 0.575 120.523 119.950 -0.004 0.000 2.095 144 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 144 F C 2.439 178.240 175.800 0.002 0.000 1.104 144 F CA 1.781 59.783 58.000 0.005 0.000 1.232 144 F CB -0.647 38.350 39.000 -0.005 0.000 0.987 144 F HN 0.307 nan 8.300 nan 0.000 0.475 145 C N 0.302 119.614 119.300 0.020 0.000 2.453 145 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 145 C C 2.760 177.690 174.990 -0.101 0.000 1.262 145 C CA 1.358 60.347 59.018 -0.048 0.000 1.718 145 C CB -1.199 26.583 27.740 0.070 0.000 2.031 145 C HN 0.623 nan 8.230 nan 0.000 0.480 146 E N 0.915 121.076 120.200 -0.066 0.000 2.051 146 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 146 E C 1.398 177.972 176.600 -0.044 0.000 0.991 146 E CA 1.490 57.881 56.400 -0.015 0.000 0.799 146 E CB -0.149 29.609 29.700 0.097 0.000 0.748 146 E HN 0.523 nan 8.360 nan 0.000 0.449 147 D N 0.205 120.558 120.400 -0.078 0.000 2.219 147 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 147 D C 1.166 177.367 176.300 -0.165 0.000 0.970 147 D CA 0.707 54.649 54.000 -0.096 0.000 0.851 147 D CB -0.158 40.588 40.800 -0.091 0.000 0.943 147 D HN 0.191 nan 8.370 nan 0.000 0.488 148 N N -0.335 118.197 118.700 -0.279 0.000 2.236 148 N HA 0.083 4.823 4.740 -0.000 0.000 0.196 148 N C 0.819 176.234 175.510 -0.158 0.000 1.114 148 N CA 0.464 53.344 53.050 -0.282 0.000 0.859 148 N CB 1.287 39.443 38.487 -0.551 0.000 0.982 148 N HN 0.091 nan 8.380 nan 0.000 0.493 149 G N 1.827 110.562 108.800 -0.108 0.000 2.295 149 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 149 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 149 G C -0.101 174.772 174.900 -0.045 0.000 1.055 149 G CA -0.049 45.017 45.100 -0.057 0.000 0.922 149 G HN 0.320 nan 8.290 nan 0.000 0.503 150 I N 2.055 122.595 120.570 -0.051 0.000 2.304 150 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 150 I C -1.556 174.564 176.117 0.005 0.000 1.018 150 I CA -2.465 58.829 61.300 -0.010 0.000 1.260 150 I CB 1.420 39.432 38.000 0.020 0.000 1.390 150 I HN -0.051 nan 8.210 nan 0.000 0.475 151 P HA 0.101 nan 4.420 nan 0.000 0.271 151 P C -0.748 176.572 177.300 0.035 0.000 1.216 151 P CA -0.084 63.016 63.100 -0.000 0.000 0.776 151 P CB 1.102 32.785 31.700 -0.029 0.000 0.881 152 V N 4.826 124.760 119.914 0.033 0.000 2.444 152 V HA 0.333 4.453 4.120 -0.000 0.000 0.294 152 V C 0.515 176.652 176.094 0.071 0.000 1.022 152 V CA -0.664 61.677 62.300 0.068 0.000 0.850 152 V CB 1.394 33.261 31.823 0.073 0.000 0.992 152 V HN 0.380 nan 8.190 nan 0.000 0.426 153 I N 6.516 127.149 120.570 0.104 0.000 2.395 153 I HA 0.508 4.678 4.170 -0.000 0.000 0.289 153 I C 0.104 176.285 176.117 0.106 0.000 1.023 153 I CA -0.088 61.282 61.300 0.116 0.000 1.350 153 I CB 1.031 39.124 38.000 0.154 0.000 1.409 153 I HN 0.658 nan 8.210 nan 0.000 0.507 154 M N 5.885 125.539 119.600 0.089 0.000 2.393 154 M HA 0.526 5.006 4.480 -0.000 0.000 0.299 154 M C -1.048 175.293 176.300 0.068 0.000 1.103 154 M CA -0.762 54.590 55.300 0.087 0.000 0.910 154 M CB 2.479 35.137 32.600 0.096 0.000 1.659 154 M HN 0.531 nan 8.290 nan 0.000 0.445 155 M N 4.159 123.789 119.600 0.050 0.000 2.135 155 M HA 0.276 4.756 4.480 -0.000 0.000 0.345 155 M C -0.120 176.240 176.300 0.100 0.000 1.340 155 M CA 0.382 55.708 55.300 0.042 0.000 1.162 155 M CB 0.649 33.258 32.600 0.015 0.000 1.570 155 M HN 0.969 nan 8.290 nan 0.000 0.454 156 T N 0.705 115.346 114.554 0.146 0.000 3.200 156 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 156 T C 0.194 175.042 174.700 0.247 0.000 1.009 156 T CA -0.242 61.964 62.100 0.177 0.000 0.907 156 T CB 0.184 69.146 68.868 0.156 0.000 1.120 156 T HN 0.671 nan 8.240 nan 0.000 0.534 157 G N -1.078 107.904 108.800 0.303 0.000 2.725 157 G HA2 0.679 4.639 3.960 -0.000 0.000 0.288 157 G HA3 0.679 4.639 3.960 -0.000 0.000 0.288 157 G C 0.293 175.420 174.900 0.378 0.000 1.399 157 G CA -0.114 45.209 45.100 0.372 0.000 0.859 157 G HN 0.906 nan 8.290 nan 0.000 0.479 158 G N 0.557 109.457 108.800 0.167 0.000 2.547 158 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.271 158 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.271 158 G C 0.098 175.058 174.900 0.100 0.000 1.209 158 G CA 0.204 45.275 45.100 -0.047 0.000 0.959 158 G HN 1.093 nan 8.290 nan 0.000 0.563 159 N N 1.986 120.751 118.700 0.108 0.000 3.245 159 N HA 0.453 5.193 4.740 -0.000 0.000 0.296 159 N C 1.314 176.894 175.510 0.116 0.000 1.254 159 N CA 0.867 53.971 53.050 0.090 0.000 1.190 159 N CB 0.462 38.970 38.487 0.034 0.000 1.460 159 N HN 0.927 nan 8.380 nan 0.000 0.538 160 A N -0.596 122.314 122.820 0.149 0.000 2.119 160 A HA 0.329 4.648 4.320 -0.000 0.000 0.217 160 A C 1.180 178.770 177.584 0.011 0.000 1.153 160 A CA 1.128 53.241 52.037 0.127 0.000 0.692 160 A CB 0.132 19.242 19.000 0.184 0.000 0.799 160 A HN 0.481 nan 8.150 nan 0.000 0.458 161 G N -2.455 106.311 108.800 -0.056 0.000 2.650 161 G HA2 0.435 4.395 3.960 -0.000 0.000 0.310 161 G HA3 0.435 4.395 3.960 -0.000 0.000 0.310 161 G C -2.540 172.158 174.900 -0.337 0.000 1.270 161 G CA -0.009 44.835 45.100 -0.427 0.000 0.810 161 G HN -0.146 nan 8.290 nan 0.000 0.493 162 P HA 0.132 nan 4.420 nan 0.000 0.221 162 P C -0.259 177.019 177.300 -0.036 0.000 1.150 162 P CA 1.600 64.564 63.100 -0.227 0.000 0.800 162 P CB 0.079 31.624 31.700 -0.258 0.000 0.787 163 D N -3.523 116.922 120.400 0.075 0.000 2.643 163 D HA 0.102 4.742 4.640 -0.000 0.000 0.283 163 D C 0.456 176.929 176.300 0.288 0.000 1.242 163 D CA -0.850 53.262 54.000 0.187 0.000 0.863 163 D CB -0.157 40.761 40.800 0.197 0.000 1.382 163 D HN -0.204 nan 8.370 nan 0.000 0.444 164 I N 0.170 120.887 120.570 0.245 0.000 2.700 164 I HA -0.207 3.962 4.170 -0.000 0.000 0.261 164 I C 1.628 177.972 176.117 0.377 0.000 1.219 164 I CA 1.806 63.283 61.300 0.295 0.000 1.463 164 I CB -0.135 38.003 38.000 0.230 0.000 1.092 164 I HN 0.669 nan 8.210 nan 0.000 0.452 165 T N -2.286 112.465 114.554 0.329 0.000 2.929 165 T HA -0.232 4.118 4.350 -0.000 0.000 0.271 165 T C 1.518 176.325 174.700 0.178 0.000 1.085 165 T CA 1.119 63.352 62.100 0.222 0.000 1.125 165 T CB -0.716 68.244 68.868 0.152 0.000 0.874 165 T HN 0.462 nan 8.240 nan 0.000 0.494 166 Y N 2.380 122.805 120.300 0.209 0.000 2.583 166 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 166 Y C 2.629 178.606 175.900 0.129 0.000 1.157 166 Y CA 0.924 59.095 58.100 0.118 0.000 1.315 166 Y CB -0.026 38.421 38.460 -0.023 0.000 1.021 166 Y HN 0.486 nan 8.280 nan 0.000 0.536 167 T N -3.841 110.886 114.554 0.288 0.000 3.044 167 T HA 0.057 4.407 4.350 -0.000 0.000 0.260 167 T C 0.461 175.119 174.700 -0.069 0.000 1.019 167 T CA -0.469 61.780 62.100 0.249 0.000 0.921 167 T CB -0.308 68.794 68.868 0.390 0.000 1.053 167 T HN 0.040 nan 8.240 nan 0.000 0.533 168 N N 3.823 122.400 118.700 -0.206 0.000 2.365 168 N HA 0.015 4.755 4.740 -0.000 0.000 0.265 168 N C -1.349 173.819 175.510 -0.571 0.000 1.288 168 N CA -0.983 51.570 53.050 -0.829 0.000 0.869 168 N CB 1.423 39.586 38.487 -0.539 0.000 1.071 168 N HN 0.149 nan 8.380 nan 0.000 0.480 169 P HA -0.158 nan 4.420 nan 0.000 0.228 169 P C 0.763 177.916 177.300 -0.244 0.000 1.151 169 P CA 1.072 63.991 63.100 -0.301 0.000 0.770 169 P CB 0.098 31.684 31.700 -0.190 0.000 0.786 170 E N -0.587 119.373 120.200 -0.399 0.000 2.268 170 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 170 E C 1.591 177.989 176.600 -0.338 0.000 0.995 170 E CA 0.793 56.971 56.400 -0.370 0.000 0.836 170 E CB -0.797 28.620 29.700 -0.471 0.000 0.763 170 E HN 0.373 nan 8.360 nan 0.000 0.491 171 H N 0.931 119.919 119.070 -0.138 0.000 2.307 171 H HA -0.013 4.543 4.556 -0.000 0.000 0.303 171 H C 2.367 177.702 175.328 0.013 0.000 1.073 171 H CA 1.410 57.421 56.048 -0.061 0.000 1.338 171 H CB -0.254 29.471 29.762 -0.061 0.000 1.389 171 H HN 0.230 nan 8.280 nan 0.000 0.503 172 I N 1.097 121.739 120.570 0.121 0.000 2.394 172 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 172 I C 2.123 178.268 176.117 0.046 0.000 1.136 172 I CA 1.292 62.639 61.300 0.080 0.000 1.425 172 I CB -0.058 37.987 38.000 0.076 0.000 1.079 172 I HN 0.057 nan 8.210 nan 0.000 0.425 173 D N 0.750 121.161 120.400 0.018 0.000 2.123 173 D HA -0.217 4.422 4.640 -0.000 0.000 0.196 173 D C 2.324 178.638 176.300 0.024 0.000 0.992 173 D CA 1.496 55.500 54.000 0.005 0.000 0.833 173 D CB 0.038 40.828 40.800 -0.016 0.000 0.954 173 D HN 0.241 nan 8.370 nan 0.000 0.455 174 R N -0.251 120.274 120.500 0.042 0.000 2.083 174 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 174 R C 2.473 178.872 176.300 0.166 0.000 1.137 174 R CA 1.310 57.469 56.100 0.099 0.000 0.951 174 R CB -0.623 29.752 30.300 0.124 0.000 0.851 174 R HN 0.136 nan 8.270 nan 0.000 0.434 175 V N 1.814 121.844 119.914 0.193 0.000 2.282 175 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 175 V C 2.352 178.497 176.094 0.086 0.000 1.057 175 V CA 1.922 64.311 62.300 0.148 0.000 1.032 175 V CB -0.524 31.267 31.823 -0.053 0.000 0.645 175 V HN 0.300 nan 8.190 nan 0.000 0.447 176 L N 0.248 121.491 121.223 0.034 0.000 2.093 176 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 176 L C 2.624 179.500 176.870 0.009 0.000 1.085 176 L CA 1.563 56.415 54.840 0.021 0.000 0.755 176 L CB -1.072 40.993 42.059 0.010 0.000 0.904 176 L HN 0.476 nan 8.230 nan 0.000 0.435 177 G N -0.618 108.183 108.800 0.003 0.000 2.422 177 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.218 177 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.218 177 G C 1.111 175.966 174.900 -0.075 0.000 1.140 177 G CA 0.645 45.731 45.100 -0.022 0.000 0.775 177 G HN 0.304 nan 8.290 nan 0.000 0.545 178 D N -0.375 119.948 120.400 -0.128 0.000 2.346 178 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 178 D C -0.074 175.730 176.300 -0.827 0.000 1.001 178 D CA 0.231 53.990 54.000 -0.401 0.000 0.871 178 D CB 0.188 40.785 40.800 -0.338 0.000 0.943 178 D HN 0.319 nan 8.370 nan 0.000 0.518 179 F N 0.930 120.822 119.950 -0.097 0.000 2.471 179 F HA 0.272 4.799 4.527 -0.000 0.000 0.318 179 F C -1.678 174.081 175.800 -0.067 0.000 1.308 179 F CA -2.020 55.921 58.000 -0.098 0.000 1.162 179 F CB 1.524 40.427 39.000 -0.162 0.000 1.383 179 F HN -0.190 nan 8.300 nan 0.000 0.552 180 P HA -0.085 nan 4.420 nan 0.000 0.230 180 P C 0.309 177.630 177.300 0.035 0.000 1.158 180 P CA 1.276 64.386 63.100 0.017 0.000 0.769 180 P CB 0.414 32.106 31.700 -0.014 0.000 0.807 181 D N -0.868 119.566 120.400 0.056 0.000 2.402 181 D HA 0.103 4.743 4.640 -0.000 0.000 0.216 181 D C 0.392 176.724 176.300 0.054 0.000 1.128 181 D CA -0.250 53.778 54.000 0.047 0.000 0.833 181 D CB 0.497 41.320 40.800 0.038 0.000 0.971 181 D HN 0.151 nan 8.370 nan 0.000 0.503 182 L N 1.654 122.918 121.223 0.069 0.000 2.305 182 L HA 0.228 4.568 4.340 -0.000 0.000 0.281 182 L C -0.067 176.824 176.870 0.035 0.000 1.085 182 L CA 0.117 54.979 54.840 0.037 0.000 0.813 182 L CB 1.281 43.347 42.059 0.012 0.000 1.157 182 L HN -0.279 nan 8.230 nan 0.000 0.436 183 T N 5.049 119.621 114.554 0.030 0.000 2.737 183 T HA 0.462 4.811 4.350 -0.000 0.000 0.296 183 T C -0.380 174.331 174.700 0.019 0.000 0.922 183 T CA -0.224 61.906 62.100 0.050 0.000 1.079 183 T CB 0.339 69.212 68.868 0.009 0.000 0.892 183 T HN 0.390 nan 8.240 nan 0.000 0.514 184 V N 4.745 124.695 119.914 0.060 0.000 2.483 184 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 184 V C -0.150 175.997 176.094 0.090 0.000 1.027 184 V CA -0.888 61.434 62.300 0.036 0.000 0.855 184 V CB 1.991 33.818 31.823 0.006 0.000 0.995 184 V HN 0.656 nan 8.190 nan 0.000 0.424 185 V N 3.345 123.286 119.914 0.044 0.000 2.370 185 V HA 0.362 4.481 4.120 -0.000 0.000 0.279 185 V C 0.604 176.743 176.094 0.075 0.000 1.029 185 V CA -0.270 62.059 62.300 0.048 0.000 0.870 185 V CB 1.772 33.564 31.823 -0.052 0.000 0.984 185 V HN 0.884 nan 8.190 nan 0.000 0.451 186 S N 4.286 120.046 115.700 0.099 0.000 2.405 186 S HA 0.226 4.695 4.470 -0.000 0.000 0.291 186 S C 0.550 175.214 174.600 0.106 0.000 1.137 186 S CA -0.576 57.694 58.200 0.116 0.000 1.061 186 S CB 0.012 63.307 63.200 0.159 0.000 1.001 186 S HN 1.025 nan 8.310 nan 0.000 0.507 187 S N 5.011 120.753 115.700 0.070 0.000 2.548 187 S HA 0.330 4.800 4.470 -0.000 0.000 0.277 187 S C 0.224 174.852 174.600 0.047 0.000 1.315 187 S CA -0.228 57.972 58.200 -0.000 0.000 1.050 187 S CB 0.135 63.274 63.200 -0.101 0.000 0.918 187 S HN 0.922 nan 8.310 nan 0.000 0.497 188 H N 1.340 120.525 119.070 0.192 0.000 3.428 188 H HA -0.161 4.395 4.556 -0.000 0.000 0.204 188 H C 1.311 176.837 175.328 0.330 0.000 1.078 188 H CA 0.979 57.212 56.048 0.308 0.000 1.183 188 H CB -1.837 28.157 29.762 0.386 0.000 1.132 188 H HN 1.757 nan 8.280 nan 0.000 0.323 189 G N 0.959 109.964 108.800 0.342 0.000 2.258 189 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.274 189 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.274 189 G C 0.599 175.796 174.900 0.495 0.000 1.021 189 G CA 1.652 46.963 45.100 0.353 0.000 0.798 189 G HN 0.868 nan 8.290 nan 0.000 0.507 190 N N -3.353 115.598 118.700 0.419 0.000 2.741 190 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 190 N C 0.408 176.193 175.510 0.458 0.000 1.112 190 N CA 1.318 54.605 53.050 0.396 0.000 0.750 190 N CB -1.078 37.598 38.487 0.314 0.000 1.119 190 N HN 0.945 nan 8.380 nan 0.000 0.561 191 W N 1.342 122.832 121.300 0.317 0.000 2.193 191 W HA 0.206 4.866 4.660 -0.000 0.000 0.338 191 W C -1.667 174.884 176.519 0.055 0.000 1.310 191 W CA -1.169 56.296 57.345 0.200 0.000 1.243 191 W CB 0.693 30.242 29.460 0.149 0.000 1.165 191 W HN 0.065 nan 8.180 nan 0.000 0.566 192 P HA 0.033 nan 4.420 nan 0.000 0.261 192 P C -0.465 176.382 177.300 -0.755 0.000 1.268 192 P CA 0.410 62.541 63.100 -1.614 0.000 0.833 192 P CB -0.033 30.626 31.700 -1.735 0.000 1.231 193 W N 0.827 121.963 121.300 -0.274 0.000 1.564 193 W HA 0.154 4.813 4.660 -0.001 0.000 0.448 193 W C 1.314 177.782 176.519 -0.084 0.000 0.601 193 W CA -0.350 56.912 57.345 -0.138 0.000 2.326 193 W CB -0.760 28.660 29.460 -0.065 0.000 1.355 193 W HN -0.250 nan 8.180 nan 0.000 0.382 194 V N 0.508 120.415 119.914 -0.012 0.000 2.323 194 V HA -0.284 3.836 4.120 -0.000 0.000 0.244 194 V C 2.307 178.356 176.094 -0.074 0.000 1.041 194 V CA 1.712 63.944 62.300 -0.113 0.000 1.025 194 V CB -0.728 30.890 31.823 -0.342 0.000 0.656 194 V HN 0.349 nan 8.190 nan 0.000 0.451 195 Q N 0.086 119.861 119.800 -0.042 0.000 2.118 195 Q HA -0.335 4.005 4.340 -0.000 0.000 0.211 195 Q C 2.270 178.312 176.000 0.068 0.000 0.998 195 Q CA 2.447 58.251 55.803 0.001 0.000 0.872 195 Q CB -0.257 28.480 28.738 -0.002 0.000 0.925 195 Q HN 0.655 nan 8.270 nan 0.000 0.414 196 E N 0.183 120.456 120.200 0.122 0.000 2.107 196 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 196 E C 1.632 178.348 176.600 0.194 0.000 0.982 196 E CA 0.587 57.087 56.400 0.167 0.000 0.809 196 E CB -0.068 29.741 29.700 0.181 0.000 0.756 196 E HN 0.239 nan 8.360 nan 0.000 0.459 197 I N 0.287 120.960 120.570 0.172 0.000 2.761 197 I HA -0.123 4.046 4.170 -0.000 0.000 0.261 197 I C 1.338 177.571 176.117 0.193 0.000 1.198 197 I CA 0.597 62.006 61.300 0.182 0.000 1.482 197 I CB 0.103 38.246 38.000 0.239 0.000 1.100 197 I HN 0.061 nan 8.210 nan 0.000 0.445 198 I N 0.227 120.901 120.570 0.175 0.000 2.252 198 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 198 I C 2.523 178.837 176.117 0.328 0.000 1.102 198 I CA 1.607 63.064 61.300 0.261 0.000 1.385 198 I CB -1.762 36.352 38.000 0.190 0.000 1.064 198 I HN 0.398 nan 8.210 nan 0.000 0.414 199 H N 1.394 120.546 119.070 0.136 0.000 2.321 199 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 199 H C 2.094 177.509 175.328 0.145 0.000 1.087 199 H CA 2.155 58.248 56.048 0.074 0.000 1.319 199 H CB -0.428 29.333 29.762 -0.002 0.000 1.379 199 H HN 0.022 nan 8.280 nan 0.000 0.501 200 V N 1.248 121.053 119.914 -0.182 0.000 2.252 200 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 200 V C 2.870 178.943 176.094 -0.036 0.000 1.056 200 V CA 2.095 64.283 62.300 -0.187 0.000 1.022 200 V CB -1.568 30.248 31.823 -0.012 0.000 0.641 200 V HN 0.742 nan 8.190 nan 0.000 0.445 201 A N -0.897 121.998 122.820 0.125 0.000 1.978 201 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 201 A C 2.128 179.883 177.584 0.285 0.000 1.170 201 A CA 2.139 54.307 52.037 0.219 0.000 0.636 201 A CB -0.742 18.434 19.000 0.294 0.000 0.810 201 A HN 0.563 nan 8.150 nan 0.000 0.448 202 F N -0.158 119.828 119.950 0.061 0.000 2.146 202 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 202 F C 2.420 178.094 175.800 -0.211 0.000 1.096 202 F CA 1.862 59.699 58.000 -0.271 0.000 1.275 202 F CB -0.033 38.676 39.000 -0.485 0.000 1.008 202 F HN 0.160 nan 8.300 nan 0.000 0.480 203 R N -0.008 120.501 120.500 0.015 0.000 2.161 203 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 203 R C -0.093 176.163 176.300 -0.074 0.000 1.055 203 R CA 0.425 56.497 56.100 -0.046 0.000 0.996 203 R CB 0.184 30.398 30.300 -0.142 0.000 0.901 203 R HN -0.008 nan 8.270 nan 0.000 0.456 204 R N 0.877 121.342 120.500 -0.059 0.000 2.310 204 R HA 0.222 4.561 4.340 -0.000 0.000 0.316 204 R C -2.137 174.145 176.300 -0.031 0.000 1.004 204 R CA -2.190 53.888 56.100 -0.037 0.000 0.900 204 R CB 1.434 31.722 30.300 -0.020 0.000 1.152 204 R HN 0.132 nan 8.270 nan 0.000 0.513 205 P HA -0.121 nan 4.420 nan 0.000 0.225 205 P C 0.431 177.706 177.300 -0.041 0.000 1.148 205 P CA 0.935 64.001 63.100 -0.056 0.000 0.779 205 P CB 0.321 31.983 31.700 -0.064 0.000 0.780 206 N N -0.355 118.344 118.700 -0.001 0.000 2.412 206 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 206 N C 0.412 175.989 175.510 0.112 0.000 1.101 206 N CA 0.022 53.104 53.050 0.054 0.000 0.881 206 N CB -0.630 37.892 38.487 0.059 0.000 0.969 206 N HN 0.161 nan 8.380 nan 0.000 0.459 207 L N 1.102 122.358 121.223 0.055 0.000 2.265 207 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 207 L C -1.137 175.755 176.870 0.037 0.000 1.058 207 L CA -0.943 53.956 54.840 0.099 0.000 0.809 207 L CB 0.301 42.402 42.059 0.071 0.000 1.179 207 L HN -0.031 nan 8.230 nan 0.000 0.429 208 Y N 5.152 125.441 120.300 -0.017 0.000 2.334 208 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 208 Y C -0.215 175.665 175.900 -0.033 0.000 1.130 208 Y CA -0.671 57.398 58.100 -0.052 0.000 1.163 208 Y CB 1.389 39.771 38.460 -0.129 0.000 1.207 208 Y HN 0.411 nan 8.280 nan 0.000 0.471 209 L N 2.488 123.772 121.223 0.102 0.000 2.307 209 L HA 0.444 4.783 4.340 -0.000 0.000 0.284 209 L C -0.040 176.832 176.870 0.003 0.000 1.023 209 L CA -0.568 54.325 54.840 0.089 0.000 0.810 209 L CB 1.671 43.816 42.059 0.145 0.000 1.231 209 L HN 0.515 nan 8.230 nan 0.000 0.423 210 S N 3.938 119.637 115.700 -0.001 0.000 2.269 210 S HA 0.384 4.853 4.470 -0.000 0.000 0.194 210 S C -1.702 172.899 174.600 0.003 0.000 1.547 210 S CA -1.353 56.827 58.200 -0.034 0.000 1.186 210 S CB 0.691 63.872 63.200 -0.033 0.000 1.069 210 S HN 0.390 nan 8.310 nan 0.000 0.473 211 P HA -0.012 nan 4.420 nan 0.000 0.225 211 P C 0.599 177.957 177.300 0.096 0.000 1.156 211 P CA 1.183 64.243 63.100 -0.066 0.000 0.787 211 P CB -0.393 30.980 31.700 -0.544 0.000 0.802 212 D N 0.792 121.209 120.400 0.027 0.000 3.740 212 D HA -0.364 4.276 4.640 -0.000 0.000 0.147 212 D C 1.477 177.761 176.300 -0.026 0.000 0.885 212 D CA 2.026 55.981 54.000 -0.075 0.000 1.051 212 D CB -2.009 38.725 40.800 -0.109 0.000 0.480 212 D HN 0.210 nan 8.370 nan 0.000 0.469 213 M N -1.931 117.534 119.600 -0.225 0.000 2.143 213 M HA -0.182 4.297 4.480 -0.000 0.000 0.258 213 M C 1.862 178.015 176.300 -0.245 0.000 1.071 213 M CA 1.949 57.067 55.300 -0.303 0.000 1.088 213 M CB -0.836 31.397 32.600 -0.613 0.000 1.360 213 M HN 0.427 nan 8.290 nan 0.000 0.404 214 Y N 0.695 120.898 120.300 -0.161 0.000 2.578 214 Y HA 0.092 4.642 4.550 -0.000 0.000 0.297 214 Y C 1.972 177.765 175.900 -0.178 0.000 1.176 214 Y CA 0.266 58.105 58.100 -0.434 0.000 1.315 214 Y CB -0.538 37.487 38.460 -0.726 0.000 1.031 214 Y HN 0.271 nan 8.280 nan 0.000 0.524 215 L N -1.090 120.283 121.223 0.250 0.000 2.313 215 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 215 L C 0.359 177.579 176.870 0.583 0.000 1.119 215 L CA 0.883 56.015 54.840 0.487 0.000 0.809 215 L CB -0.529 41.888 42.059 0.597 0.000 0.933 215 L HN 0.207 nan 8.230 nan 0.000 0.449 216 Y N 1.552 121.930 120.300 0.130 0.000 2.585 216 Y HA 0.199 4.749 4.550 -0.000 0.000 0.354 216 Y C 1.001 176.749 175.900 -0.255 0.000 1.024 216 Y CA -0.521 57.383 58.100 -0.326 0.000 1.321 216 Y CB -0.657 37.508 38.460 -0.491 0.000 1.151 216 Y HN 0.381 nan 8.280 nan 0.000 0.525 217 N N 3.051 121.360 118.700 -0.651 0.000 2.747 217 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 217 N C -1.738 173.661 175.510 -0.186 0.000 1.107 217 N CA 1.208 53.928 53.050 -0.550 0.000 0.707 217 N CB -1.267 36.689 38.487 -0.885 0.000 1.054 217 N HN 0.688 nan 8.380 nan 0.000 0.555 218 L N -0.731 120.492 121.223 -0.001 0.000 2.279 218 L HA 0.696 5.036 4.340 -0.000 0.000 0.262 218 L C -1.756 175.308 176.870 0.323 0.000 1.019 218 L CA -2.156 52.779 54.840 0.158 0.000 0.823 218 L CB 1.148 43.233 42.059 0.043 0.000 1.358 218 L HN -0.142 nan 8.230 nan 0.000 0.432 219 P HA 0.097 nan 4.420 nan 0.000 0.266 219 P C 0.574 178.131 177.300 0.428 0.000 1.193 219 P CA 0.849 64.144 63.100 0.324 0.000 0.770 219 P CB 0.555 32.383 31.700 0.214 0.000 0.836 220 G N 1.130 110.064 108.800 0.224 0.000 2.199 220 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.254 220 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.254 220 G C 1.073 176.070 174.900 0.162 0.000 0.982 220 G CA 0.764 45.926 45.100 0.102 0.000 0.632 220 G HN 0.705 nan 8.290 nan 0.000 0.529 221 H N 0.837 120.068 119.070 0.269 0.000 2.293 221 H HA 0.233 4.789 4.556 -0.000 0.000 0.300 221 H C 2.790 178.262 175.328 0.240 0.000 1.082 221 H CA 3.008 59.263 56.048 0.346 0.000 1.308 221 H CB -0.354 29.562 29.762 0.258 0.000 1.375 221 H HN 0.642 nan 8.280 nan 0.000 0.495 222 A N 0.527 123.441 122.820 0.156 0.000 1.933 222 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 222 A C 2.073 179.656 177.584 -0.002 0.000 1.175 222 A CA 1.771 53.846 52.037 0.063 0.000 0.628 222 A CB -0.462 18.601 19.000 0.104 0.000 0.814 222 A HN 0.594 nan 8.150 nan 0.000 0.444 223 D N -0.674 119.711 120.400 -0.024 0.000 2.123 223 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 223 D C 1.560 177.820 176.300 -0.066 0.000 0.992 223 D CA 1.203 55.154 54.000 -0.082 0.000 0.833 223 D CB -0.422 40.267 40.800 -0.186 0.000 0.954 223 D HN 0.452 nan 8.370 nan 0.000 0.455 224 F N 0.658 120.610 119.950 0.003 0.000 2.186 224 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 224 F C 2.288 178.031 175.800 -0.094 0.000 1.090 224 F CA 0.327 58.315 58.000 -0.020 0.000 1.307 224 F CB -0.334 38.680 39.000 0.023 0.000 1.019 224 F HN -0.055 nan 8.300 nan 0.000 0.489 225 I N 0.016 120.596 120.570 0.018 0.000 2.202 225 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 225 I C 2.464 178.559 176.117 -0.038 0.000 1.091 225 I CA 1.212 62.465 61.300 -0.078 0.000 1.368 225 I CB -1.610 36.280 38.000 -0.183 0.000 1.058 225 I HN 0.256 nan 8.210 nan 0.000 0.410 226 Q N 1.083 120.874 119.800 -0.015 0.000 2.096 226 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 226 Q C 2.239 178.240 176.000 0.001 0.000 0.982 226 Q CA 2.381 58.187 55.803 0.005 0.000 0.850 226 Q CB -0.042 28.710 28.738 0.025 0.000 0.901 226 Q HN 0.449 nan 8.270 nan 0.000 0.422 227 A N 0.752 123.556 122.820 -0.027 0.000 1.930 227 A HA -0.051 4.268 4.320 -0.000 0.000 0.217 227 A C 2.303 179.739 177.584 -0.247 0.000 1.175 227 A CA 1.537 53.449 52.037 -0.208 0.000 0.627 227 A CB -0.913 17.916 19.000 -0.286 0.000 0.815 227 A HN 0.582 nan 8.150 nan 0.000 0.443 228 A N 0.042 122.798 122.820 -0.107 0.000 1.972 228 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 228 A C 1.749 179.288 177.584 -0.075 0.000 1.169 228 A CA 1.581 53.568 52.037 -0.083 0.000 0.635 228 A CB -0.488 18.496 19.000 -0.027 0.000 0.810 228 A HN 0.524 nan 8.150 nan 0.000 0.446 229 N N -0.768 117.898 118.700 -0.057 0.000 2.398 229 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 229 N C 0.979 176.483 175.510 -0.011 0.000 1.122 229 N CA 0.892 53.923 53.050 -0.032 0.000 0.866 229 N CB 0.361 38.836 38.487 -0.021 0.000 0.970 229 N HN 0.532 nan 8.380 nan 0.000 0.462 230 S N -0.400 115.285 115.700 -0.025 0.000 4.149 230 S HA 0.164 4.634 4.470 -0.000 0.000 0.195 230 S C 1.015 175.632 174.600 0.028 0.000 1.092 230 S CA -0.440 57.795 58.200 0.057 0.000 1.650 230 S CB -0.678 62.637 63.200 0.191 0.000 1.076 230 S HN 0.062 nan 8.310 nan 0.000 0.805 231 F N 1.194 121.165 119.950 0.034 0.000 2.456 231 F HA 0.408 4.935 4.527 -0.000 0.000 0.298 231 F C 1.425 177.204 175.800 -0.036 0.000 1.104 231 F CA 0.321 58.312 58.000 -0.016 0.000 1.435 231 F CB -0.215 38.760 39.000 -0.041 0.000 1.078 231 F HN 0.268 nan 8.300 nan 0.000 0.546 232 L N 0.963 121.769 121.223 -0.694 0.000 2.611 232 L HA 0.434 4.774 4.340 -0.000 0.000 0.229 232 L C 2.175 178.897 176.870 -0.247 0.000 1.137 232 L CA 0.227 54.763 54.840 -0.506 0.000 0.901 232 L CB -1.072 40.600 42.059 -0.645 0.000 1.098 232 L HN 0.255 nan 8.230 nan 0.000 0.456 233 A N -0.769 121.953 122.820 -0.163 0.000 1.940 233 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 233 A C 1.683 179.216 177.584 -0.085 0.000 1.176 233 A CA 1.902 53.884 52.037 -0.091 0.000 0.631 233 A CB -0.352 18.614 19.000 -0.056 0.000 0.814 233 A HN 0.473 nan 8.150 nan 0.000 0.446 234 D N -1.098 119.238 120.400 -0.108 0.000 2.349 234 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 234 D C 1.010 177.175 176.300 -0.224 0.000 1.029 234 D CA 0.426 54.358 54.000 -0.114 0.000 0.879 234 D CB 0.025 40.764 40.800 -0.102 0.000 0.906 234 D HN 0.482 nan 8.370 nan 0.000 0.528 235 R N -0.554 119.785 120.500 -0.269 0.000 2.527 235 R HA 0.278 4.618 4.340 -0.000 0.000 0.402 235 R C 0.064 176.253 176.300 -0.185 0.000 0.933 235 R CA -0.192 55.614 56.100 -0.488 0.000 1.171 235 R CB 1.001 30.945 30.300 -0.593 0.000 1.612 235 R HN 0.073 nan 8.270 nan 0.000 0.546 236 M N 1.439 121.000 119.600 -0.066 0.000 2.472 236 M HA 0.481 4.961 4.480 -0.000 0.000 0.331 236 M C -1.441 174.882 176.300 0.038 0.000 1.170 236 M CA -0.557 54.744 55.300 0.003 0.000 1.009 236 M CB 1.385 33.997 32.600 0.019 0.000 1.672 236 M HN -0.055 nan 8.290 nan 0.000 0.453 237 L N 4.212 125.438 121.223 0.005 0.000 2.381 237 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 237 L C -1.003 175.896 176.870 0.049 0.000 0.988 237 L CA -0.687 54.135 54.840 -0.031 0.000 0.824 237 L CB 1.776 43.639 42.059 -0.326 0.000 1.263 237 L HN 0.652 nan 8.230 nan 0.000 0.410 238 F N 2.361 122.270 119.950 -0.069 0.000 2.529 238 F HA 0.579 5.106 4.527 -0.000 0.000 0.365 238 F C 0.567 176.328 175.800 -0.065 0.000 1.102 238 F CA 0.194 58.075 58.000 -0.199 0.000 1.271 238 F CB 0.925 39.718 39.000 -0.346 0.000 1.120 238 F HN 0.385 nan 8.300 nan 0.000 0.579 239 G N 2.847 111.112 108.800 -0.891 0.000 2.766 239 G HA2 0.370 4.330 3.960 -0.000 0.000 0.297 239 G HA3 0.370 4.330 3.960 -0.000 0.000 0.297 239 G C -0.128 174.117 174.900 -1.092 0.000 1.431 239 G CA -0.167 44.526 45.100 -0.678 0.000 1.042 239 G HN 0.834 nan 8.290 nan 0.000 0.542 240 T N -1.282 112.716 114.554 -0.926 0.000 3.051 240 T HA 0.388 4.737 4.350 -0.000 0.000 0.255 240 T C 1.921 176.227 174.700 -0.657 0.000 1.085 240 T CA 1.333 62.802 62.100 -1.052 0.000 1.109 240 T CB 0.110 68.597 68.868 -0.634 0.000 0.921 240 T HN 2.417 nan 8.240 nan 0.000 0.488 241 A N 0.186 122.777 122.820 -0.382 0.000 2.861 241 A HA -0.240 4.080 4.320 -0.000 0.000 0.261 241 A C 0.349 177.794 177.584 -0.231 0.000 1.351 241 A CA 0.790 52.684 52.037 -0.238 0.000 0.904 241 A CB -3.040 15.829 19.000 -0.218 0.000 1.076 241 A HN 0.976 nan 8.150 nan 0.000 0.729 242 Y N 0.537 120.634 120.300 -0.339 0.000 2.969 242 Y HA 0.196 4.745 4.550 -0.000 0.000 0.339 242 Y C -1.201 174.546 175.900 -0.254 0.000 1.272 242 Y CA 0.387 58.317 58.100 -0.284 0.000 1.577 242 Y CB 0.743 39.060 38.460 -0.239 0.000 1.234 242 Y HN 0.272 nan 8.280 nan 0.000 0.590 243 P HA -0.010 nan 4.420 nan 0.000 0.261 243 P C 0.723 177.640 177.300 -0.639 0.000 1.352 243 P CA 0.393 62.752 63.100 -1.236 0.000 0.891 243 P CB 0.262 31.278 31.700 -1.140 0.000 1.383 244 M N -1.129 118.205 119.600 -0.444 0.000 2.229 244 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 244 M C 0.745 176.849 176.300 -0.327 0.000 1.063 244 M CA 0.776 55.887 55.300 -0.316 0.000 1.114 244 M CB -1.181 31.251 32.600 -0.280 0.000 1.387 244 M HN -0.004 nan 8.290 nan 0.000 0.420 245 C N 1.820 120.869 119.300 -0.418 0.000 2.498 245 C HA 0.541 5.001 4.460 -0.000 0.000 0.316 245 C C -2.122 172.613 174.990 -0.424 0.000 1.209 245 C CA -1.301 57.349 59.018 -0.614 0.000 1.518 245 C CB 2.170 29.472 27.740 -0.730 0.000 2.147 245 C HN 0.213 nan 8.230 nan 0.000 0.483 246 P HA 0.162 nan 4.420 nan 0.000 0.275 246 P C 0.527 177.777 177.300 -0.083 0.000 1.227 246 P CA 0.158 63.173 63.100 -0.141 0.000 0.781 246 P CB 0.818 32.447 31.700 -0.118 0.000 0.906 247 L N 2.186 123.427 121.223 0.030 0.000 1.994 247 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 247 L C 2.726 179.659 176.870 0.106 0.000 1.071 247 L CA 1.938 56.794 54.840 0.026 0.000 0.745 247 L CB -0.728 41.288 42.059 -0.073 0.000 0.892 247 L HN 0.479 nan 8.230 nan 0.000 0.431 248 K N 0.258 120.706 120.400 0.081 0.000 2.002 248 K HA -0.222 4.097 4.320 -0.000 0.000 0.209 248 K C 2.023 178.723 176.600 0.167 0.000 1.048 248 K CA 1.849 58.202 56.287 0.110 0.000 0.930 248 K CB 0.071 32.620 32.500 0.082 0.000 0.714 248 K HN 0.193 nan 8.250 nan 0.000 0.438 249 E N -0.647 119.648 120.200 0.159 0.000 2.072 249 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 249 E C 1.747 178.558 176.600 0.351 0.000 0.985 249 E CA 1.267 57.811 56.400 0.241 0.000 0.801 249 E CB -0.250 29.616 29.700 0.277 0.000 0.750 249 E HN 0.363 nan 8.360 nan 0.000 0.452 250 Y N 1.216 121.584 120.300 0.114 0.000 2.145 250 Y HA -0.263 4.286 4.550 -0.000 0.000 0.286 250 Y C 2.290 178.503 175.900 0.522 0.000 1.145 250 Y CA 2.010 60.244 58.100 0.224 0.000 1.148 250 Y CB -0.288 38.096 38.460 -0.127 0.000 0.981 250 Y HN -0.019 nan 8.280 nan 0.000 0.507 251 T N 0.396 115.321 114.554 0.617 0.000 2.737 251 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 251 T C 1.562 176.491 174.700 0.380 0.000 1.038 251 T CA 1.734 64.172 62.100 0.563 0.000 1.144 251 T CB -0.285 68.806 68.868 0.371 0.000 0.866 251 T HN 0.460 nan 8.240 nan 0.000 0.434 252 E N -0.024 120.357 120.200 0.301 0.000 2.085 252 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 252 E C 1.962 178.722 176.600 0.266 0.000 0.994 252 E CA 1.399 57.937 56.400 0.230 0.000 0.801 252 E CB -0.245 29.574 29.700 0.198 0.000 0.743 252 E HN 0.694 nan 8.360 nan 0.000 0.453 253 W N 0.898 122.293 121.300 0.159 0.000 2.409 253 W HA -0.166 4.493 4.660 -0.000 0.000 0.299 253 W C 1.947 178.548 176.519 0.136 0.000 1.203 253 W CA 0.907 58.334 57.345 0.136 0.000 1.298 253 W CB -0.479 29.084 29.460 0.173 0.000 1.127 253 W HN -0.010 nan 8.180 nan 0.000 0.528 254 F N 1.135 121.032 119.950 -0.088 0.000 2.126 254 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 254 F C 2.055 177.705 175.800 -0.250 0.000 1.096 254 F CA 2.150 59.927 58.000 -0.372 0.000 1.255 254 F CB -0.493 38.627 39.000 0.199 0.000 0.997 254 F HN -0.175 nan 8.300 nan 0.000 0.479 255 L N -0.270 121.008 121.223 0.092 0.000 2.265 255 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 255 L C 2.223 179.026 176.870 -0.111 0.000 1.117 255 L CA 1.615 56.469 54.840 0.024 0.000 0.782 255 L CB -1.051 41.050 42.059 0.070 0.000 0.914 255 L HN 0.304 nan 8.230 nan 0.000 0.441 256 T N -3.097 111.353 114.554 -0.173 0.000 3.129 256 T HA 0.179 4.529 4.350 -0.000 0.000 0.251 256 T C 0.749 175.289 174.700 -0.266 0.000 1.117 256 T CA -0.256 61.739 62.100 -0.175 0.000 1.034 256 T CB -0.289 68.523 68.868 -0.093 0.000 0.968 256 T HN 0.039 nan 8.240 nan 0.000 0.526 257 L N 2.749 123.705 121.223 -0.445 0.000 2.483 257 L HA 0.249 4.588 4.340 -0.000 0.000 0.276 257 L C -1.611 175.093 176.870 -0.277 0.000 1.213 257 L CA -1.721 52.851 54.840 -0.446 0.000 0.843 257 L CB 0.206 41.830 42.059 -0.726 0.000 1.107 257 L HN 0.066 nan 8.230 nan 0.000 0.487 258 P HA 0.247 nan 4.420 nan 0.000 0.231 258 P C -0.650 176.579 177.300 -0.118 0.000 1.811 258 P CA 0.179 63.207 63.100 -0.121 0.000 1.051 258 P CB -0.170 31.487 31.700 -0.071 0.000 1.951 259 I N 2.692 123.177 120.570 -0.141 0.000 2.406 259 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 259 I C 1.089 177.165 176.117 -0.069 0.000 0.999 259 I CA -1.140 60.094 61.300 -0.110 0.000 1.124 259 I CB 1.837 39.749 38.000 -0.146 0.000 1.289 259 I HN 0.069 nan 8.210 nan 0.000 0.441 260 K N 6.187 126.560 120.400 -0.045 0.000 2.440 260 K HA 0.156 4.476 4.320 -0.000 0.000 0.270 260 K C -2.199 174.388 176.600 -0.021 0.000 0.980 260 K CA -0.877 55.393 56.287 -0.029 0.000 0.953 260 K CB 0.193 32.682 32.500 -0.019 0.000 0.925 260 K HN 0.175 nan 8.250 nan 0.000 0.497 261 P HA -0.254 nan 4.420 nan 0.000 0.216 261 P C 0.734 178.034 177.300 -0.000 0.000 1.153 261 P CA 1.782 64.880 63.100 -0.004 0.000 0.858 261 P CB -0.033 31.667 31.700 -0.001 0.000 0.789 262 D N -0.778 119.619 120.400 -0.005 0.000 2.194 262 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 262 D C 1.774 178.064 176.300 -0.017 0.000 0.964 262 D CA 1.238 55.233 54.000 -0.008 0.000 0.846 262 D CB -0.948 39.848 40.800 -0.007 0.000 0.962 262 D HN 0.088 nan 8.370 nan 0.000 0.490 263 A N 0.648 123.459 122.820 -0.016 0.000 1.930 263 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 263 A C 2.279 179.865 177.584 0.003 0.000 1.175 263 A CA 1.887 53.914 52.037 -0.016 0.000 0.627 263 A CB -0.627 18.360 19.000 -0.021 0.000 0.815 263 A HN 0.237 nan 8.150 nan 0.000 0.443 264 M N 0.644 120.250 119.600 0.010 0.000 2.086 264 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 264 M C 2.017 178.344 176.300 0.045 0.000 1.067 264 M CA 2.474 57.803 55.300 0.048 0.000 1.116 264 M CB -0.538 32.080 32.600 0.030 0.000 1.348 264 M HN 0.633 nan 8.290 nan 0.000 0.407 265 E N -0.475 119.727 120.200 0.004 0.000 2.106 265 E HA -0.234 4.115 4.350 -0.000 0.000 0.192 265 E C 1.822 178.268 176.600 -0.257 0.000 0.984 265 E CA 1.381 57.749 56.400 -0.052 0.000 0.806 265 E CB -0.363 29.345 29.700 0.013 0.000 0.750 265 E HN 0.562 nan 8.360 nan 0.000 0.458 266 K N 0.250 120.555 120.400 -0.157 0.000 2.097 266 K HA -0.065 4.254 4.320 -0.000 0.000 0.206 266 K C 2.048 178.599 176.600 -0.082 0.000 1.049 266 K CA 1.552 57.748 56.287 -0.153 0.000 0.933 266 K CB -0.055 32.403 32.500 -0.071 0.000 0.717 266 K HN 0.266 nan 8.250 nan 0.000 0.442 267 I N 0.405 120.976 120.570 0.002 0.000 2.852 267 I HA -0.153 4.017 4.170 -0.000 0.000 0.264 267 I C 1.782 177.960 176.117 0.102 0.000 1.179 267 I CA 0.607 61.960 61.300 0.089 0.000 1.480 267 I CB 0.093 38.208 38.000 0.192 0.000 1.111 267 I HN 0.067 nan 8.210 nan 0.000 0.441 268 L N 0.323 121.576 121.223 0.050 0.000 2.131 268 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 268 L C 2.218 179.159 176.870 0.118 0.000 1.087 268 L CA 1.157 56.001 54.840 0.006 0.000 0.767 268 L CB -0.346 41.713 42.059 -0.000 0.000 0.917 268 L HN 0.504 nan 8.230 nan 0.000 0.441 269 H N -4.221 114.871 119.070 0.037 0.000 3.640 269 H HA 0.142 4.698 4.556 -0.000 0.000 0.240 269 H C 1.763 177.132 175.328 0.067 0.000 1.003 269 H CA 0.703 56.786 56.048 0.059 0.000 1.082 269 H CB -0.173 29.608 29.762 0.032 0.000 1.327 269 H HN 0.047 nan 8.280 nan 0.000 0.692 270 G N 1.749 110.263 108.800 -0.476 0.000 2.422 270 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 270 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 270 G C 1.324 176.203 174.900 -0.035 0.000 1.140 270 G CA 0.739 45.701 45.100 -0.230 0.000 0.775 270 G HN 0.297 nan 8.290 nan 0.000 0.545 271 N N 1.291 119.988 118.700 -0.006 0.000 2.171 271 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 271 N C 2.532 178.087 175.510 0.075 0.000 1.021 271 N CA 1.186 54.289 53.050 0.088 0.000 0.854 271 N CB -0.576 37.984 38.487 0.121 0.000 0.994 271 N HN 0.274 nan 8.380 nan 0.000 0.426 272 A N 1.520 124.396 122.820 0.093 0.000 1.883 272 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 272 A C 2.080 179.734 177.584 0.116 0.000 1.186 272 A CA 1.540 53.686 52.037 0.183 0.000 0.624 272 A CB -0.621 18.565 19.000 0.311 0.000 0.822 272 A HN 0.346 nan 8.150 nan 0.000 0.444 273 E N -0.987 119.272 120.200 0.099 0.000 2.110 273 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 273 E C 2.274 178.896 176.600 0.037 0.000 0.988 273 E CA 1.199 57.638 56.400 0.065 0.000 0.804 273 E CB -0.151 29.615 29.700 0.109 0.000 0.745 273 E HN 0.634 nan 8.360 nan 0.000 0.458 274 R N 0.737 121.263 120.500 0.043 0.000 2.075 274 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 274 R C 2.228 178.527 176.300 -0.001 0.000 1.126 274 R CA 0.893 57.014 56.100 0.035 0.000 0.963 274 R CB -0.153 30.187 30.300 0.067 0.000 0.858 274 R HN 0.105 nan 8.270 nan 0.000 0.435 275 L N 0.691 121.890 121.223 -0.041 0.000 2.042 275 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 275 L C 2.298 179.147 176.870 -0.036 0.000 1.076 275 L CA 1.386 56.174 54.840 -0.087 0.000 0.749 275 L CB -0.273 41.717 42.059 -0.114 0.000 0.893 275 L HN 0.237 nan 8.230 nan 0.000 0.432 276 L N -1.245 119.959 121.223 -0.032 0.000 2.093 276 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 276 L C 2.776 179.624 176.870 -0.038 0.000 1.085 276 L CA 1.005 55.801 54.840 -0.074 0.000 0.755 276 L CB -0.853 41.093 42.059 -0.189 0.000 0.904 276 L HN 0.222 nan 8.230 nan 0.000 0.435 277 A N -0.413 122.397 122.820 -0.017 0.000 1.908 277 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 277 A C 2.314 179.898 177.584 0.000 0.000 1.181 277 A CA 1.923 53.960 52.037 0.000 0.000 0.627 277 A CB -0.576 18.431 19.000 0.012 0.000 0.818 277 A HN 0.500 nan 8.150 nan 0.000 0.445 278 Q N -0.610 119.187 119.800 -0.005 0.000 2.020 278 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 278 Q C 2.231 178.227 176.000 -0.007 0.000 0.982 278 Q CA 1.641 57.441 55.803 -0.005 0.000 0.838 278 Q CB -0.354 28.377 28.738 -0.012 0.000 0.899 278 Q HN 0.603 nan 8.270 nan 0.000 0.423 279 A N 0.291 123.105 122.820 -0.010 0.000 2.024 279 A HA -0.121 4.198 4.320 -0.000 0.000 0.220 279 A C 2.165 179.753 177.584 0.007 0.000 1.164 279 A CA 1.557 53.594 52.037 -0.001 0.000 0.643 279 A CB -1.057 17.942 19.000 -0.001 0.000 0.806 279 A HN 0.610 nan 8.150 nan 0.000 0.451 280 G N -1.867 106.936 108.800 0.005 0.000 2.443 280 G HA2 0.189 4.149 3.960 -0.000 0.000 0.219 280 G HA3 0.189 4.149 3.960 -0.000 0.000 0.219 280 G C 0.702 175.609 174.900 0.011 0.000 1.131 280 G CA 0.821 45.929 45.100 0.013 0.000 0.775 280 G HN 0.655 nan 8.290 nan 0.000 0.547 281 R N 0.000 120.504 120.500 0.006 0.000 2.786 281 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 281 R CA 0.000 56.101 56.100 0.002 0.000 0.921 281 R CB 0.000 30.300 30.300 0.001 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535