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 1cfm_1_B DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.803 175.900 -0.162 0.000 1.272 1 Y CA 0.000 57.880 58.100 -0.367 0.000 1.940 1 Y CB 0.000 38.125 38.460 -0.559 0.000 1.050 2 P HA -0.147 nan 4.420 nan 0.000 0.218 2 P C 1.584 178.927 177.300 0.071 0.000 1.148 2 P CA 1.537 64.685 63.100 0.081 0.000 0.822 2 P CB 0.402 32.148 31.700 0.075 0.000 0.784 3 V N -1.527 118.408 119.914 0.035 0.000 2.626 3 V HA -0.207 3.913 4.120 0.000 0.000 0.252 3 V C 1.752 177.964 176.094 0.197 0.000 1.067 3 V CA 1.612 63.933 62.300 0.035 0.000 1.081 3 V CB -1.130 30.687 31.823 -0.010 0.000 0.686 3 V HN -0.066 nan 8.190 nan 0.000 0.468 4 F N 0.980 121.006 119.950 0.128 0.000 2.186 4 F HA 0.018 4.545 4.527 0.000 0.000 0.299 4 F C 2.473 178.353 175.800 0.133 0.000 1.090 4 F CA 0.927 58.993 58.000 0.110 0.000 1.307 4 F CB -1.546 37.507 39.000 0.088 0.000 1.019 4 F HN 0.265 nan 8.300 nan 0.000 0.489 5 A N -0.219 122.819 122.820 0.365 0.000 1.873 5 A HA -0.213 4.107 4.320 0.000 0.000 0.215 5 A C 2.173 179.946 177.584 0.315 0.000 1.186 5 A CA 1.497 53.792 52.037 0.431 0.000 0.616 5 A CB -0.872 18.332 19.000 0.341 0.000 0.823 5 A HN 0.407 nan 8.150 nan 0.000 0.442 6 Q N -0.544 119.237 119.800 -0.033 0.000 2.061 6 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 6 Q C 2.220 178.153 176.000 -0.112 0.000 0.984 6 Q CA 1.954 57.509 55.803 -0.414 0.000 0.846 6 Q CB -0.242 28.204 28.738 -0.487 0.000 0.902 6 Q HN 0.780 nan 8.270 nan 0.000 0.421 7 Q N -0.399 119.399 119.800 -0.003 0.000 2.378 7 Q HA -0.012 4.328 4.340 0.000 0.000 0.205 7 Q C 1.063 177.041 176.000 -0.037 0.000 0.954 7 Q CA 0.607 56.413 55.803 0.004 0.000 0.901 7 Q CB 0.302 29.074 28.738 0.056 0.000 0.981 7 Q HN 0.372 nan 8.270 nan 0.000 0.483 8 N N -1.117 117.546 118.700 -0.061 0.000 2.257 8 N HA 0.061 4.801 4.740 0.000 0.000 0.200 8 N C -0.846 174.326 175.510 -0.564 0.000 1.163 8 N CA 0.316 53.170 53.050 -0.326 0.000 0.891 8 N CB 0.923 39.132 38.487 -0.463 0.000 1.067 8 N HN 0.111 nan 8.380 nan 0.000 0.497 9 Y N 0.055 120.420 120.300 0.108 0.000 2.329 9 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 9 Y C 0.866 176.899 175.900 0.222 0.000 0.992 9 Y CA -0.894 57.286 58.100 0.134 0.000 1.151 9 Y CB 1.628 40.169 38.460 0.136 0.000 1.150 9 Y HN -0.117 nan 8.280 nan 0.000 0.450 10 A N 2.336 125.309 122.820 0.255 0.000 1.933 10 A HA -0.146 4.174 4.320 0.000 0.000 0.218 10 A C 0.850 178.574 177.584 0.234 0.000 1.175 10 A CA 1.417 53.597 52.037 0.238 0.000 0.628 10 A CB -0.114 18.963 19.000 0.128 0.000 0.814 10 A HN 0.611 nan 8.150 nan 0.000 0.444 11 N N -0.697 118.086 118.700 0.138 0.000 2.399 11 N HA 0.261 5.001 4.740 0.000 0.000 0.280 11 N C -2.455 173.003 175.510 -0.086 0.000 1.008 11 N CA -1.821 51.206 53.050 -0.038 0.000 0.894 11 N CB 2.004 40.477 38.487 -0.024 0.000 1.273 11 N HN -0.012 nan 8.380 nan 0.000 0.486 12 P HA -0.028 nan 4.420 nan 0.000 0.234 12 P C -0.168 177.020 177.300 -0.187 0.000 1.167 12 P CA 0.539 63.489 63.100 -0.250 0.000 0.763 12 P CB 0.652 32.082 31.700 -0.449 0.000 0.835 13 R N 0.655 121.050 120.500 -0.175 0.000 2.476 13 R HA 0.257 4.597 4.340 0.000 0.000 0.305 13 R C -0.232 175.980 176.300 -0.148 0.000 0.965 13 R CA -0.529 55.466 56.100 -0.174 0.000 0.867 13 R CB 1.516 31.675 30.300 -0.234 0.000 1.176 13 R HN -0.075 nan 8.270 nan 0.000 0.447 14 E N 2.045 122.166 120.200 -0.131 0.000 2.369 14 E HA 0.137 4.487 4.350 0.000 0.000 0.255 14 E C 0.852 177.391 176.600 -0.102 0.000 1.172 14 E CA 0.174 56.518 56.400 -0.093 0.000 0.932 14 E CB 0.796 30.451 29.700 -0.076 0.000 1.040 14 E HN 0.747 nan 8.360 nan 0.000 0.454 15 A N 2.348 125.127 122.820 -0.069 0.000 1.917 15 A HA -0.244 4.076 4.320 0.000 0.000 0.219 15 A C 1.733 179.274 177.584 -0.072 0.000 1.182 15 A CA 2.062 54.061 52.037 -0.064 0.000 0.633 15 A CB -0.755 18.223 19.000 -0.036 0.000 0.819 15 A HN 0.742 nan 8.150 nan 0.000 0.448 16 N N -0.671 117.992 118.700 -0.062 0.000 2.571 16 N HA 0.116 4.856 4.740 0.000 0.000 0.189 16 N C 1.084 176.549 175.510 -0.075 0.000 1.154 16 N CA 1.556 54.574 53.050 -0.053 0.000 0.907 16 N CB -0.468 37.997 38.487 -0.037 0.000 0.977 16 N HN 0.962 nan 8.380 nan 0.000 0.449 17 G N 0.259 108.986 108.800 -0.123 0.000 2.175 17 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 17 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 17 G C 0.001 174.827 174.900 -0.124 0.000 0.982 17 G CA 0.115 45.109 45.100 -0.176 0.000 0.641 17 G HN 0.638 nan 8.290 nan 0.000 0.527 18 R N 0.514 120.965 120.500 -0.081 0.000 2.438 18 R HA 0.561 4.901 4.340 0.000 0.000 0.287 18 R C 0.356 176.624 176.300 -0.054 0.000 1.077 18 R CA -0.470 55.608 56.100 -0.037 0.000 1.034 18 R CB 0.137 30.421 30.300 -0.028 0.000 0.993 18 R HN 0.275 nan 8.270 nan 0.000 0.459 19 I N 5.861 126.447 120.570 0.026 0.000 2.342 19 I HA -0.011 4.159 4.170 0.000 0.000 0.291 19 I C 1.859 177.897 176.117 -0.133 0.000 1.010 19 I CA -0.482 60.815 61.300 -0.005 0.000 1.308 19 I CB 1.870 39.969 38.000 0.165 0.000 1.400 19 I HN 0.653 nan 8.210 nan 0.000 0.488 20 V N 2.684 122.425 119.914 -0.288 0.000 2.764 20 V HA -0.295 3.825 4.120 0.000 0.000 0.261 20 V C 1.963 177.765 176.094 -0.487 0.000 1.108 20 V CA 1.620 63.603 62.300 -0.528 0.000 1.129 20 V CB -1.542 29.706 31.823 -0.959 0.000 0.701 20 V HN 0.976 nan 8.190 nan 0.000 0.495 21 C N 1.132 120.110 119.300 -0.538 0.000 2.413 21 C HA 0.077 4.537 4.460 0.000 0.000 0.277 21 C C 3.220 177.821 174.990 -0.648 0.000 1.265 21 C CA 0.888 59.483 59.018 -0.705 0.000 1.752 21 C CB -1.804 25.048 27.740 -1.479 0.000 1.998 21 C HN 0.748 nan 8.230 nan 0.000 0.489 22 A N 1.300 123.752 122.820 -0.613 0.000 2.178 22 A HA -0.131 4.189 4.320 0.000 0.000 0.218 22 A C 1.760 179.269 177.584 -0.124 0.000 1.157 22 A CA 1.278 53.206 52.037 -0.182 0.000 0.689 22 A CB -0.495 18.563 19.000 0.098 0.000 0.787 22 A HN 0.699 nan 8.150 nan 0.000 0.465 23 N N -0.974 117.617 118.700 -0.182 0.000 2.494 23 N HA -0.045 4.695 4.740 0.000 0.000 0.182 23 N C 0.887 176.330 175.510 -0.112 0.000 1.076 23 N CA 1.252 54.231 53.050 -0.118 0.000 0.908 23 N CB -0.125 38.300 38.487 -0.105 0.000 0.967 23 N HN 0.577 nan 8.380 nan 0.000 0.449 24 C N -1.634 117.566 119.300 -0.167 0.000 3.836 24 C HA 0.203 4.663 4.460 0.000 0.000 0.470 24 C C 0.421 175.189 174.990 -0.369 0.000 1.496 24 C CA -0.463 58.405 59.018 -0.250 0.000 2.135 24 C CB 0.035 27.608 27.740 -0.279 0.000 3.162 24 C HN 0.319 nan 8.230 nan 0.000 0.666 25 H N 2.214 121.187 119.070 -0.161 0.000 2.741 25 H HA 0.313 4.869 4.556 0.000 0.000 0.261 25 H C 0.866 176.176 175.328 -0.030 0.000 1.365 25 H CA 0.132 56.117 56.048 -0.104 0.000 1.266 25 H CB 0.418 30.104 29.762 -0.127 0.000 1.485 25 H HN 0.423 nan 8.280 nan 0.000 0.529 26 L N 0.901 122.138 121.223 0.023 0.000 2.465 26 L HA 0.063 4.403 4.340 0.000 0.000 0.224 26 L C 1.296 178.203 176.870 0.061 0.000 1.145 26 L CA 0.315 55.172 54.840 0.029 0.000 0.834 26 L CB -0.033 42.016 42.059 -0.017 0.000 0.944 26 L HN 0.331 nan 8.230 nan 0.000 0.451 27 A N 0.533 123.406 122.820 0.089 0.000 2.274 27 A HA 0.352 4.672 4.320 0.000 0.000 0.309 27 A C -0.154 177.488 177.584 0.097 0.000 1.226 27 A CA -0.312 51.772 52.037 0.078 0.000 0.853 27 A CB 0.638 19.678 19.000 0.068 0.000 1.146 27 A HN 0.238 nan 8.150 nan 0.000 0.518 28 Q N 1.719 121.559 119.800 0.066 0.000 2.286 28 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 28 Q C -0.751 175.261 176.000 0.020 0.000 0.941 28 Q CA 0.036 55.864 55.803 0.042 0.000 0.912 28 Q CB 0.572 29.323 28.738 0.022 0.000 1.192 28 Q HN 0.635 nan 8.270 nan 0.000 0.410 29 K N 2.346 122.739 120.400 -0.011 0.000 2.581 29 K HA 0.449 4.769 4.320 0.000 0.000 0.249 29 K C -1.368 175.211 176.600 -0.035 0.000 0.966 29 K CA -0.511 55.774 56.287 -0.003 0.000 0.811 29 K CB 1.502 34.015 32.500 0.022 0.000 1.223 29 K HN 0.777 nan 8.250 nan 0.000 0.438 30 A N 2.442 125.254 122.820 -0.013 0.000 2.555 30 A HA 0.301 4.621 4.320 0.000 0.000 0.233 30 A C 0.105 177.695 177.584 0.010 0.000 1.060 30 A CA 0.173 52.202 52.037 -0.012 0.000 0.759 30 A CB -0.060 18.944 19.000 0.006 0.000 0.995 30 A HN 0.596 nan 8.150 nan 0.000 0.506 31 V N -0.686 119.242 119.914 0.023 0.000 3.167 31 V HA 0.928 5.048 4.120 0.000 0.000 0.310 31 V C -0.638 175.515 176.094 0.098 0.000 1.207 31 V CA -0.897 61.464 62.300 0.102 0.000 1.059 31 V CB 1.820 33.761 31.823 0.195 0.000 1.079 31 V HN 0.942 nan 8.190 nan 0.000 0.446 32 E N 0.518 120.771 120.200 0.089 0.000 2.366 32 E HA 0.743 5.093 4.350 0.000 0.000 0.278 32 E C -1.573 174.933 176.600 -0.158 0.000 0.923 32 E CA -0.595 55.801 56.400 -0.007 0.000 0.761 32 E CB 3.211 32.904 29.700 -0.013 0.000 1.231 32 E HN 0.861 nan 8.360 nan 0.000 0.443 33 I N 1.241 121.697 120.570 -0.189 0.000 2.722 33 I HA 0.357 4.527 4.170 0.000 0.000 0.292 33 I C -1.882 174.136 176.117 -0.165 0.000 1.267 33 I CA -0.348 60.762 61.300 -0.318 0.000 1.036 33 I CB 1.911 39.592 38.000 -0.533 0.000 1.281 33 I HN 0.653 nan 8.210 nan 0.000 0.423 34 E N 7.028 127.146 120.200 -0.137 0.000 2.292 34 E HA 0.667 5.017 4.350 0.000 0.000 0.272 34 E C -1.923 174.659 176.600 -0.030 0.000 0.881 34 E CA -0.682 55.677 56.400 -0.068 0.000 0.754 34 E CB 2.426 32.099 29.700 -0.044 0.000 1.201 34 E HN 0.497 nan 8.360 nan 0.000 0.425 35 V N 1.172 121.089 119.914 0.005 0.000 2.962 35 V HA 0.714 4.834 4.120 0.000 0.000 0.313 35 V C -2.527 173.590 176.094 0.038 0.000 1.099 35 V CA -2.046 60.308 62.300 0.090 0.000 0.971 35 V CB 1.255 33.164 31.823 0.143 0.000 1.028 35 V HN 0.671 nan 8.190 nan 0.000 0.430 36 P HA 0.144 nan 4.420 nan 0.000 0.270 36 P C 0.251 177.516 177.300 -0.057 0.000 1.227 36 P CA 0.060 63.152 63.100 -0.013 0.000 0.788 36 P CB 0.820 32.508 31.700 -0.019 0.000 0.926 37 Q N -0.237 119.533 119.800 -0.049 0.000 2.224 37 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 37 Q C 0.635 176.594 176.000 -0.069 0.000 0.970 37 Q CA 1.063 56.834 55.803 -0.053 0.000 0.865 37 Q CB 0.040 28.755 28.738 -0.038 0.000 0.922 37 Q HN 0.603 nan 8.270 nan 0.000 0.445 38 A N -0.288 122.483 122.820 -0.082 0.000 2.587 38 A HA 0.686 5.006 4.320 0.000 0.000 0.293 38 A C -1.657 175.849 177.584 -0.129 0.000 1.087 38 A CA -0.561 51.425 52.037 -0.085 0.000 0.692 38 A CB 2.256 21.229 19.000 -0.045 0.000 1.291 38 A HN -0.011 nan 8.150 nan 0.000 0.407 39 V N 1.704 121.539 119.914 -0.131 0.000 3.087 39 V HA 0.590 4.710 4.120 0.000 0.000 0.306 39 V C -1.120 174.941 176.094 -0.055 0.000 1.187 39 V CA -0.700 61.509 62.300 -0.152 0.000 0.999 39 V CB 1.966 33.550 31.823 -0.399 0.000 1.049 39 V HN 0.949 nan 8.190 nan 0.000 0.431 40 L N 5.149 126.357 121.223 -0.025 0.000 2.456 40 L HA 0.467 4.807 4.340 0.000 0.000 0.257 40 L C -2.166 174.713 176.870 0.015 0.000 1.162 40 L CA -1.680 53.166 54.840 0.009 0.000 0.808 40 L CB 0.964 43.028 42.059 0.009 0.000 1.136 40 L HN 0.488 nan 8.230 nan 0.000 0.466 41 P HA -0.040 nan 4.420 nan 0.000 0.269 41 P C -0.502 176.797 177.300 -0.002 0.000 1.215 41 P CA 0.068 63.184 63.100 0.026 0.000 0.780 41 P CB 0.288 32.047 31.700 0.099 0.000 0.898 42 D N -0.240 120.136 120.400 -0.039 0.000 2.704 42 D HA -0.172 4.468 4.640 0.000 0.000 0.232 42 D C -1.004 175.300 176.300 0.007 0.000 1.183 42 D CA 1.152 55.136 54.000 -0.026 0.000 0.647 42 D CB -1.259 39.533 40.800 -0.013 0.000 1.013 42 D HN 0.194 nan 8.370 nan 0.000 0.415 43 T N -0.264 114.310 114.554 0.032 0.000 2.876 43 T HA 0.552 4.902 4.350 0.000 0.000 0.289 43 T C -0.157 174.641 174.700 0.164 0.000 1.014 43 T CA -0.724 61.425 62.100 0.080 0.000 0.986 43 T CB 2.033 70.947 68.868 0.077 0.000 1.021 43 T HN -0.047 nan 8.240 nan 0.000 0.458 44 V N 4.746 124.740 119.914 0.133 0.000 2.406 44 V HA 0.575 4.695 4.120 0.000 0.000 0.272 44 V C -0.428 175.786 176.094 0.201 0.000 1.043 44 V CA -0.404 61.966 62.300 0.116 0.000 0.915 44 V CB -0.414 31.430 31.823 0.036 0.000 0.988 44 V HN 0.786 nan 8.190 nan 0.000 0.466 45 F N 2.463 122.426 119.950 0.023 0.000 2.654 45 F HA 0.852 5.380 4.527 0.000 0.000 0.334 45 F C -0.259 175.549 175.800 0.013 0.000 1.078 45 F CA -1.656 56.358 58.000 0.024 0.000 0.986 45 F CB 1.312 40.337 39.000 0.042 0.000 1.362 45 F HN 0.375 nan 8.300 nan 0.000 0.498 46 E N 0.507 120.742 120.200 0.058 0.000 2.207 46 E HA 0.683 5.033 4.350 0.000 0.000 0.270 46 E C -1.299 175.285 176.600 -0.028 0.000 0.927 46 E CA -1.404 54.950 56.400 -0.076 0.000 0.799 46 E CB 2.084 31.780 29.700 -0.006 0.000 1.172 46 E HN 0.855 nan 8.360 nan 0.000 0.404 47 A N 2.211 124.948 122.820 -0.138 0.000 2.287 47 A HA 0.418 4.738 4.320 0.000 0.000 0.317 47 A C -0.927 176.582 177.584 -0.124 0.000 1.220 47 A CA -0.641 51.328 52.037 -0.115 0.000 0.835 47 A CB 1.154 20.039 19.000 -0.192 0.000 1.180 47 A HN 0.381 nan 8.150 nan 0.000 0.500 48 V N 6.391 126.244 119.914 -0.102 0.000 2.328 48 V HA 0.594 4.714 4.120 0.000 0.000 0.278 48 V C -0.295 175.706 176.094 -0.155 0.000 1.021 48 V CA -0.594 61.652 62.300 -0.090 0.000 0.838 48 V CB 0.424 32.221 31.823 -0.044 0.000 0.999 48 V HN 0.707 nan 8.190 nan 0.000 0.447 49 I N 3.562 124.029 120.570 -0.172 0.000 2.525 49 I HA 0.738 4.908 4.170 0.000 0.000 0.301 49 I C -0.476 175.603 176.117 -0.063 0.000 0.992 49 I CA -0.603 60.541 61.300 -0.260 0.000 1.162 49 I CB 1.971 39.701 38.000 -0.450 0.000 1.332 49 I HN 0.495 nan 8.210 nan 0.000 0.458 50 E N 5.900 126.084 120.200 -0.028 0.000 2.234 50 E HA 0.534 4.884 4.350 0.000 0.000 0.266 50 E C -1.177 175.505 176.600 0.137 0.000 0.877 50 E CA -0.686 55.750 56.400 0.060 0.000 0.758 50 E CB 2.878 32.598 29.700 0.033 0.000 1.170 50 E HN 0.590 nan 8.360 nan 0.000 0.415 51 L N 4.000 125.327 121.223 0.173 0.000 2.637 51 L HA 0.320 4.660 4.340 0.000 0.000 0.241 51 L C -2.232 174.783 176.870 0.242 0.000 1.398 51 L CA -1.788 53.173 54.840 0.201 0.000 0.895 51 L CB 0.393 42.580 42.059 0.212 0.000 1.183 51 L HN 0.227 nan 8.230 nan 0.000 0.497 52 P HA 0.075 nan 4.420 nan 0.000 0.266 52 P C -1.285 176.180 177.300 0.274 0.000 1.195 52 P CA 0.474 63.672 63.100 0.163 0.000 0.768 52 P CB 0.772 32.521 31.700 0.083 0.000 0.838 53 Y N -1.638 118.680 120.300 0.029 0.000 2.687 53 Y HA 0.297 4.847 4.550 0.000 0.000 0.338 53 Y C -1.226 174.689 175.900 0.024 0.000 1.189 53 Y CA -1.450 56.667 58.100 0.028 0.000 1.097 53 Y CB 0.103 38.583 38.460 0.034 0.000 1.342 53 Y HN 0.178 nan 8.280 nan 0.000 0.461 54 D N 2.503 122.924 120.400 0.035 0.000 2.367 54 D HA 0.099 4.739 4.640 0.000 0.000 0.255 54 D C 0.307 176.533 176.300 -0.123 0.000 1.300 54 D CA 0.230 54.196 54.000 -0.056 0.000 0.959 54 D CB 0.987 41.808 40.800 0.036 0.000 1.064 54 D HN 0.643 nan 8.370 nan 0.000 0.509 55 K N 1.787 121.978 120.400 -0.348 0.000 2.442 55 K HA -0.110 4.210 4.320 0.000 0.000 0.199 55 K C 1.649 178.221 176.600 -0.046 0.000 1.044 55 K CA 0.843 56.964 56.287 -0.277 0.000 0.941 55 K CB 0.184 32.506 32.500 -0.296 0.000 0.759 55 K HN 0.396 nan 8.250 nan 0.000 0.472 56 Q N -0.398 119.387 119.800 -0.026 0.000 2.398 56 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 56 Q C -0.046 175.980 176.000 0.043 0.000 0.932 56 Q CA 0.334 56.143 55.803 0.009 0.000 0.916 56 Q CB 0.338 29.075 28.738 -0.001 0.000 1.024 56 Q HN 0.028 nan 8.270 nan 0.000 0.504 57 V N 2.859 122.816 119.914 0.072 0.000 2.408 57 V HA 0.112 4.232 4.120 0.000 0.000 0.267 57 V C 0.359 176.522 176.094 0.115 0.000 1.047 57 V CA -0.242 62.112 62.300 0.090 0.000 0.937 57 V CB 0.759 32.641 31.823 0.099 0.000 0.999 57 V HN 0.049 nan 8.190 nan 0.000 0.472 58 K N 4.601 125.053 120.400 0.086 0.000 2.154 58 K HA 0.435 4.755 4.320 0.000 0.000 0.264 58 K C 0.089 176.734 176.600 0.074 0.000 1.008 58 K CA -0.507 55.830 56.287 0.083 0.000 0.937 58 K CB 1.118 33.656 32.500 0.063 0.000 1.002 58 K HN 0.834 nan 8.250 nan 0.000 0.469 59 Q N -0.134 119.707 119.800 0.067 0.000 2.252 59 Q HA 0.424 4.764 4.340 0.000 0.000 0.256 59 Q C -0.793 175.239 176.000 0.052 0.000 1.020 59 Q CA -0.987 54.849 55.803 0.055 0.000 0.913 59 Q CB 1.140 29.903 28.738 0.042 0.000 1.286 59 Q HN 0.227 nan 8.270 nan 0.000 0.480 60 V N 2.216 122.161 119.914 0.052 0.000 2.488 60 V HA 0.142 4.262 4.120 0.000 0.000 0.277 60 V C -0.160 175.966 176.094 0.054 0.000 1.046 60 V CA -0.408 61.923 62.300 0.052 0.000 0.986 60 V CB 0.744 32.601 31.823 0.056 0.000 0.989 60 V HN 0.553 nan 8.190 nan 0.000 0.475 61 L N 4.030 125.284 121.223 0.052 0.000 2.431 61 L HA 0.506 4.846 4.340 0.000 0.000 0.260 61 L C 1.526 178.435 176.870 0.065 0.000 1.098 61 L CA 0.522 55.397 54.840 0.059 0.000 0.800 61 L CB 0.540 42.630 42.059 0.053 0.000 1.210 61 L HN 0.642 nan 8.230 nan 0.000 0.465 62 A N 1.017 123.887 122.820 0.083 0.000 2.019 62 A HA -0.184 4.136 4.320 0.000 0.000 0.219 62 A C 1.469 179.091 177.584 0.063 0.000 1.164 62 A CA 1.765 53.860 52.037 0.097 0.000 0.644 62 A CB -1.114 17.966 19.000 0.133 0.000 0.805 62 A HN 0.944 nan 8.150 nan 0.000 0.449 63 N N -2.139 116.588 118.700 0.046 0.000 2.461 63 N HA 0.269 5.009 4.740 0.000 0.000 0.188 63 N C 1.080 176.593 175.510 0.006 0.000 1.134 63 N CA 0.791 53.855 53.050 0.023 0.000 0.878 63 N CB 0.093 38.593 38.487 0.021 0.000 0.972 63 N HN 0.510 nan 8.380 nan 0.000 0.456 64 G N 0.570 109.377 108.800 0.011 0.000 2.234 64 G HA2 -0.282 3.678 3.960 0.000 0.000 0.235 64 G HA3 -0.282 3.678 3.960 0.000 0.000 0.235 64 G C 0.120 175.022 174.900 0.003 0.000 0.997 64 G CA 0.100 45.196 45.100 -0.006 0.000 0.623 64 G HN 0.374 nan 8.290 nan 0.000 0.514 65 K N 0.132 120.539 120.400 0.012 0.000 2.318 65 K HA 0.595 4.915 4.320 0.000 0.000 0.243 65 K C 0.199 176.816 176.600 0.029 0.000 1.047 65 K CA -0.391 55.907 56.287 0.017 0.000 0.937 65 K CB 0.355 32.866 32.500 0.017 0.000 1.225 65 K HN -0.014 nan 8.250 nan 0.000 0.506 66 K N 0.194 120.613 120.400 0.032 0.000 2.208 66 K HA 0.591 4.911 4.320 0.000 0.000 0.247 66 K C -0.085 176.540 176.600 0.042 0.000 0.953 66 K CA -0.649 55.661 56.287 0.039 0.000 0.837 66 K CB 1.842 34.366 32.500 0.040 0.000 1.131 66 K HN 0.883 nan 8.250 nan 0.000 0.431 67 G N 0.754 109.584 108.800 0.050 0.000 2.489 67 G HA2 0.204 4.164 3.960 0.000 0.000 0.305 67 G HA3 0.204 4.164 3.960 0.000 0.000 0.305 67 G C -1.444 173.496 174.900 0.066 0.000 1.311 67 G CA -0.687 44.445 45.100 0.053 0.000 0.813 67 G HN 0.392 nan 8.290 nan 0.000 0.480 68 D N -0.456 119.988 120.400 0.072 0.000 2.361 68 D HA 0.423 5.063 4.640 0.000 0.000 0.239 68 D C -0.146 176.199 176.300 0.075 0.000 1.200 68 D CA 0.291 54.348 54.000 0.095 0.000 0.915 68 D CB 1.283 42.141 40.800 0.096 0.000 1.170 68 D HN 0.077 nan 8.370 nan 0.000 0.444 69 L N 1.299 122.563 121.223 0.068 0.000 2.325 69 L HA 0.295 4.635 4.340 0.000 0.000 0.278 69 L C 0.490 177.346 176.870 -0.023 0.000 1.023 69 L CA -0.402 54.413 54.840 -0.042 0.000 0.811 69 L CB 0.900 42.799 42.059 -0.268 0.000 1.249 69 L HN 0.195 nan 8.230 nan 0.000 0.431 70 N N 0.052 118.745 118.700 -0.012 0.000 2.472 70 N HA 0.760 5.500 4.740 0.000 0.000 0.289 70 N C -0.986 174.518 175.510 -0.009 0.000 1.156 70 N CA -0.791 52.279 53.050 0.034 0.000 0.940 70 N CB 2.201 40.731 38.487 0.073 0.000 1.200 70 N HN 0.429 nan 8.380 nan 0.000 0.511 71 V N -2.135 117.804 119.914 0.042 0.000 3.113 71 V HA 1.039 5.159 4.120 0.000 0.000 0.316 71 V C 0.157 176.282 176.094 0.053 0.000 1.125 71 V CA -0.627 61.691 62.300 0.031 0.000 1.026 71 V CB 1.387 33.264 31.823 0.090 0.000 1.080 71 V HN 0.760 nan 8.190 nan 0.000 0.444 72 G N 1.454 110.283 108.800 0.049 0.000 2.523 72 G HA2 0.799 4.759 3.960 0.000 0.000 0.291 72 G HA3 0.799 4.759 3.960 0.000 0.000 0.291 72 G C -1.389 173.554 174.900 0.072 0.000 1.450 72 G CA -0.269 44.868 45.100 0.063 0.000 0.790 72 G HN 1.918 nan 8.290 nan 0.000 0.496 73 M N -1.174 118.485 119.600 0.098 0.000 2.949 73 M HA 0.843 5.323 4.480 0.000 0.000 0.270 73 M C -1.967 174.391 176.300 0.096 0.000 1.221 73 M CA -1.144 54.190 55.300 0.056 0.000 0.818 73 M CB 1.499 34.187 32.600 0.146 0.000 1.635 73 M HN 1.395 nan 8.290 nan 0.000 0.492 74 V N 1.437 121.369 119.914 0.030 0.000 2.638 74 V HA 0.879 4.999 4.120 0.000 0.000 0.306 74 V C -2.265 173.901 176.094 0.120 0.000 1.052 74 V CA -0.667 61.697 62.300 0.106 0.000 0.885 74 V CB 2.055 33.938 31.823 0.099 0.000 0.999 74 V HN 1.096 nan 8.190 nan 0.000 0.424 75 L N 7.737 129.066 121.223 0.177 0.000 2.343 75 L HA 0.661 5.001 4.340 0.000 0.000 0.278 75 L C -0.760 176.179 176.870 0.116 0.000 0.996 75 L CA 0.006 54.973 54.840 0.212 0.000 0.831 75 L CB 1.494 43.654 42.059 0.167 0.000 1.232 75 L HN 0.640 nan 8.230 nan 0.000 0.413 76 I N 6.638 127.283 120.570 0.124 0.000 2.287 76 I HA 0.273 4.443 4.170 0.000 0.000 0.290 76 I C -0.269 175.863 176.117 0.025 0.000 1.069 76 I CA -0.212 61.145 61.300 0.094 0.000 1.237 76 I CB 0.435 38.551 38.000 0.193 0.000 1.418 76 I HN 0.476 nan 8.210 nan 0.000 0.481 77 L N 7.388 128.596 121.223 -0.024 0.000 2.416 77 L HA 0.517 4.857 4.340 0.000 0.000 0.262 77 L C -2.198 174.567 176.870 -0.174 0.000 1.093 77 L CA -1.948 52.807 54.840 -0.140 0.000 0.801 77 L CB 0.603 42.614 42.059 -0.079 0.000 1.191 77 L HN 0.235 nan 8.230 nan 0.000 0.459 78 P HA -0.001 nan 4.420 nan 0.000 0.269 78 P C -0.768 176.454 177.300 -0.130 0.000 1.215 78 P CA -0.358 62.520 63.100 -0.371 0.000 0.780 78 P CB 0.432 31.649 31.700 -0.806 0.000 0.898 79 E N 1.105 121.231 120.200 -0.123 0.000 2.442 79 E HA 0.126 4.476 4.350 0.000 0.000 0.262 79 E C 1.098 177.710 176.600 0.020 0.000 1.004 79 E CA 0.982 57.364 56.400 -0.030 0.000 0.928 79 E CB -0.488 29.192 29.700 -0.034 0.000 0.937 79 E HN 0.716 nan 8.360 nan 0.000 0.446 80 G N 3.514 112.342 108.800 0.046 0.000 2.317 80 G HA2 -0.292 3.668 3.960 0.000 0.000 0.227 80 G HA3 -0.292 3.668 3.960 0.000 0.000 0.227 80 G C -0.036 174.875 174.900 0.017 0.000 1.042 80 G CA 0.078 45.182 45.100 0.007 0.000 0.623 80 G HN 0.479 nan 8.290 nan 0.000 0.509 81 F N 2.287 122.195 119.950 -0.070 0.000 2.418 81 F HA 0.663 5.190 4.527 0.000 0.000 0.341 81 F C 1.003 176.793 175.800 -0.018 0.000 1.120 81 F CA 0.055 58.046 58.000 -0.015 0.000 1.232 81 F CB 0.862 39.869 39.000 0.013 0.000 1.175 81 F HN 0.266 nan 8.300 nan 0.000 0.569 82 E N 0.720 121.000 120.200 0.134 0.000 2.454 82 E HA 0.345 4.695 4.350 0.000 0.000 0.279 82 E C -1.792 174.817 176.600 0.015 0.000 1.029 82 E CA -1.351 55.087 56.400 0.064 0.000 0.831 82 E CB 2.118 31.839 29.700 0.035 0.000 1.405 82 E HN 0.305 nan 8.360 nan 0.000 0.463 83 L N 1.576 122.803 121.223 0.006 0.000 2.453 83 L HA 0.331 4.671 4.340 0.000 0.000 0.272 83 L C -0.442 176.419 176.870 -0.015 0.000 1.182 83 L CA 0.291 55.119 54.840 -0.021 0.000 0.858 83 L CB 0.484 42.563 42.059 0.033 0.000 1.120 83 L HN 0.630 nan 8.230 nan 0.000 0.474 84 A N 6.951 129.745 122.820 -0.043 0.000 2.454 84 A HA 0.494 4.814 4.320 0.000 0.000 0.260 84 A C -2.228 175.358 177.584 0.003 0.000 1.106 84 A CA -1.085 50.936 52.037 -0.027 0.000 0.780 84 A CB -0.815 18.157 19.000 -0.048 0.000 1.044 84 A HN 0.721 nan 8.150 nan 0.000 0.498 85 P HA 0.099 nan 4.420 nan 0.000 0.269 85 P C -1.904 175.408 177.300 0.020 0.000 1.217 85 P CA -0.946 62.166 63.100 0.020 0.000 0.783 85 P CB 0.194 31.903 31.700 0.016 0.000 0.898 86 P HA -0.224 nan 4.420 nan 0.000 0.215 86 P C 1.051 178.362 177.300 0.018 0.000 1.157 86 P CA 1.603 64.717 63.100 0.024 0.000 0.874 86 P CB -0.336 31.381 31.700 0.030 0.000 0.790 87 D N -1.005 119.405 120.400 0.017 0.000 2.311 87 D HA -0.191 4.449 4.640 0.000 0.000 0.212 87 D C 1.331 177.638 176.300 0.012 0.000 0.972 87 D CA 1.039 55.047 54.000 0.014 0.000 0.887 87 D CB -0.461 40.347 40.800 0.013 0.000 0.915 87 D HN 0.131 nan 8.370 nan 0.000 0.497 88 R N 0.212 120.718 120.500 0.011 0.000 2.362 88 R HA 0.236 4.576 4.340 0.000 0.000 0.227 88 R C -0.166 176.139 176.300 0.009 0.000 0.905 88 R CA -0.136 55.970 56.100 0.010 0.000 1.067 88 R CB 0.872 31.176 30.300 0.007 0.000 1.078 88 R HN 0.107 nan 8.270 nan 0.000 0.516 89 V N 3.438 123.358 119.914 0.009 0.000 2.347 89 V HA 0.289 4.409 4.120 0.000 0.000 0.280 89 V C -2.238 173.863 176.094 0.010 0.000 1.021 89 V CA -2.194 60.111 62.300 0.008 0.000 0.847 89 V CB 1.788 33.616 31.823 0.008 0.000 0.990 89 V HN -0.045 nan 8.190 nan 0.000 0.444 90 P HA 0.126 nan 4.420 nan 0.000 0.268 90 P C 0.806 178.112 177.300 0.011 0.000 1.205 90 P CA 0.016 63.123 63.100 0.012 0.000 0.771 90 P CB 0.865 32.573 31.700 0.015 0.000 0.858 91 A N 3.645 126.471 122.820 0.010 0.000 1.997 91 A HA -0.261 4.059 4.320 0.000 0.000 0.221 91 A C 1.863 179.452 177.584 0.010 0.000 1.172 91 A CA 1.600 53.642 52.037 0.009 0.000 0.645 91 A CB -0.873 18.132 19.000 0.009 0.000 0.813 91 A HN 0.551 nan 8.150 nan 0.000 0.454 92 E N 0.145 120.351 120.200 0.011 0.000 2.058 92 E HA -0.194 4.156 4.350 0.000 0.000 0.194 92 E C 1.994 178.601 176.600 0.013 0.000 0.997 92 E CA 1.493 57.900 56.400 0.011 0.000 0.801 92 E CB -0.547 29.161 29.700 0.012 0.000 0.746 92 E HN 0.780 nan 8.360 nan 0.000 0.450 93 I N 0.865 121.443 120.570 0.013 0.000 2.333 93 I HA -0.186 3.984 4.170 0.000 0.000 0.246 93 I C 2.344 178.471 176.117 0.016 0.000 1.106 93 I CA 0.794 62.102 61.300 0.014 0.000 1.411 93 I CB -0.240 37.766 38.000 0.010 0.000 1.082 93 I HN 0.002 nan 8.210 nan 0.000 0.420 94 K N 0.738 121.145 120.400 0.012 0.000 2.160 94 K HA -0.269 4.051 4.320 0.000 0.000 0.206 94 K C 2.012 178.616 176.600 0.006 0.000 1.047 94 K CA 1.670 57.962 56.287 0.007 0.000 0.930 94 K CB -0.195 32.307 32.500 0.003 0.000 0.720 94 K HN 0.362 nan 8.250 nan 0.000 0.450 95 E N 1.308 121.514 120.200 0.010 0.000 2.106 95 E HA -0.172 4.178 4.350 0.000 0.000 0.192 95 E C 1.558 178.169 176.600 0.019 0.000 0.984 95 E CA 1.142 57.548 56.400 0.011 0.000 0.806 95 E CB 0.244 29.950 29.700 0.009 0.000 0.750 95 E HN 0.205 nan 8.360 nan 0.000 0.458 96 K N -0.034 120.380 120.400 0.024 0.000 2.062 96 K HA -0.064 4.256 4.320 0.000 0.000 0.205 96 K C 2.141 178.775 176.600 0.056 0.000 1.051 96 K CA 1.157 57.465 56.287 0.034 0.000 0.941 96 K CB 0.048 32.566 32.500 0.030 0.000 0.719 96 K HN 0.020 nan 8.250 nan 0.000 0.440 97 V N 0.933 120.879 119.914 0.052 0.000 2.392 97 V HA -0.178 3.942 4.120 0.000 0.000 0.249 97 V C 1.351 177.473 176.094 0.047 0.000 1.059 97 V CA 1.606 63.949 62.300 0.070 0.000 1.051 97 V CB -1.332 30.528 31.823 0.061 0.000 0.658 97 V HN 0.694 nan 8.190 nan 0.000 0.455 98 G N -0.075 108.744 108.800 0.031 0.000 2.693 98 G HA2 -0.357 3.603 3.960 0.000 0.000 0.226 98 G HA3 -0.357 3.603 3.960 0.000 0.000 0.226 98 G C 0.091 174.952 174.900 -0.064 0.000 1.354 98 G CA 0.233 45.363 45.100 0.051 0.000 0.873 98 G HN 0.500 nan 8.290 nan 0.000 0.562 99 N N 0.236 118.912 118.700 -0.040 0.000 3.111 99 N HA 0.307 5.047 4.740 0.000 0.000 0.302 99 N C 0.287 175.460 175.510 -0.561 0.000 1.317 99 N CA -0.295 52.607 53.050 -0.246 0.000 1.151 99 N CB -0.420 38.029 38.487 -0.063 0.000 1.456 99 N HN 0.427 nan 8.380 nan 0.000 0.547 100 L N 1.588 122.396 121.223 -0.692 0.000 2.322 100 L HA 0.303 4.643 4.340 0.000 0.000 0.279 100 L C -0.834 175.421 176.870 -1.025 0.000 1.036 100 L CA -0.910 53.388 54.840 -0.904 0.000 0.807 100 L CB 1.089 42.541 42.059 -1.010 0.000 1.226 100 L HN 0.243 nan 8.230 nan 0.000 0.433 101 Y N 1.647 121.670 120.300 -0.462 0.000 2.915 101 Y HA 0.319 4.869 4.550 0.000 0.000 0.350 101 Y C -0.565 175.200 175.900 -0.226 0.000 1.061 101 Y CA -0.908 57.027 58.100 -0.276 0.000 1.179 101 Y CB -0.100 38.264 38.460 -0.160 0.000 1.180 101 Y HN 0.278 nan 8.280 nan 0.000 0.605 102 Y N 1.423 121.745 120.300 0.037 0.000 2.620 102 Y HA 0.189 4.739 4.550 0.000 0.000 0.330 102 Y C 0.572 176.509 175.900 0.061 0.000 1.186 102 Y CA -0.226 57.895 58.100 0.035 0.000 1.467 102 Y CB 0.418 38.883 38.460 0.009 0.000 1.262 102 Y HN 0.412 nan 8.280 nan 0.000 0.550 103 Q N 5.137 125.067 119.800 0.218 0.000 2.423 103 Q HA 0.408 4.748 4.340 0.000 0.000 0.278 103 Q C -2.671 173.413 176.000 0.140 0.000 1.097 103 Q CA -2.514 53.374 55.803 0.142 0.000 0.809 103 Q CB 2.583 31.373 28.738 0.087 0.000 1.391 103 Q HN 0.354 nan 8.270 nan 0.000 0.428 104 P HA -0.102 nan 4.420 nan 0.000 0.271 104 P C -0.202 177.193 177.300 0.158 0.000 1.218 104 P CA 0.094 63.274 63.100 0.133 0.000 0.780 104 P CB 0.778 32.540 31.700 0.102 0.000 0.901 105 Y N 2.667 123.005 120.300 0.064 0.000 2.151 105 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 105 Y C 1.244 177.179 175.900 0.059 0.000 1.166 105 Y CA 2.275 60.415 58.100 0.066 0.000 1.163 105 Y CB 0.090 38.590 38.460 0.066 0.000 0.974 105 Y HN 0.563 nan 8.280 nan 0.000 0.511 106 S N -3.286 112.517 115.700 0.172 0.000 2.596 106 S HA 0.374 4.844 4.470 0.000 0.000 0.270 106 S C -2.354 172.297 174.600 0.086 0.000 1.155 106 S CA -1.098 57.152 58.200 0.083 0.000 0.827 106 S CB 1.798 65.067 63.200 0.115 0.000 1.130 106 S HN -0.195 nan 8.310 nan 0.000 0.467 107 P HA -0.020 nan 4.420 nan 0.000 0.221 107 P C 0.410 177.743 177.300 0.056 0.000 1.145 107 P CA 1.221 64.350 63.100 0.049 0.000 0.795 107 P CB 0.021 31.741 31.700 0.032 0.000 0.775 108 E N -1.427 118.812 120.200 0.067 0.000 2.479 108 E HA 0.037 4.387 4.350 0.000 0.000 0.193 108 E C 0.429 177.074 176.600 0.075 0.000 1.049 108 E CA 0.386 56.824 56.400 0.063 0.000 0.870 108 E CB -0.152 29.584 29.700 0.060 0.000 0.944 108 E HN 0.367 nan 8.360 nan 0.000 0.492 109 Q N 0.309 120.169 119.800 0.100 0.000 2.831 109 Q HA 0.208 4.548 4.340 0.000 0.000 0.366 109 Q C 0.354 176.418 176.000 0.107 0.000 0.899 109 Q CA -0.264 55.603 55.803 0.107 0.000 0.987 109 Q CB 0.810 29.638 28.738 0.149 0.000 1.382 109 Q HN -0.106 nan 8.270 nan 0.000 0.403 110 K N 0.743 121.192 120.400 0.081 0.000 2.360 110 K HA -0.103 4.217 4.320 0.000 0.000 0.201 110 K C 1.173 177.819 176.600 0.077 0.000 1.046 110 K CA 0.761 57.094 56.287 0.076 0.000 0.945 110 K CB 0.065 32.600 32.500 0.058 0.000 0.750 110 K HN 0.511 nan 8.250 nan 0.000 0.464 111 N N 0.669 119.413 118.700 0.074 0.000 2.461 111 N HA -0.056 4.684 4.740 0.000 0.000 0.188 111 N C 0.288 175.833 175.510 0.059 0.000 1.134 111 N CA 0.190 53.283 53.050 0.073 0.000 0.878 111 N CB 0.160 38.684 38.487 0.062 0.000 0.972 111 N HN 0.143 nan 8.380 nan 0.000 0.456 112 I N 1.654 122.270 120.570 0.076 0.000 2.382 112 I HA 0.321 4.491 4.170 0.000 0.000 0.286 112 I C -0.502 175.697 176.117 0.137 0.000 1.002 112 I CA -0.672 60.677 61.300 0.081 0.000 1.135 112 I CB 1.601 39.623 38.000 0.036 0.000 1.288 112 I HN -0.175 nan 8.210 nan 0.000 0.448 113 L N 7.140 128.434 121.223 0.117 0.000 2.331 113 L HA 0.767 5.107 4.340 0.000 0.000 0.275 113 L C -0.250 176.733 176.870 0.189 0.000 1.022 113 L CA -1.015 53.907 54.840 0.136 0.000 0.812 113 L CB 1.978 44.061 42.059 0.039 0.000 1.257 113 L HN 0.390 nan 8.230 nan 0.000 0.435 114 V N 0.792 120.839 119.914 0.223 0.000 3.040 114 V HA 0.881 5.001 4.120 0.000 0.000 0.312 114 V C -0.908 175.329 176.094 0.238 0.000 1.115 114 V CA -0.737 61.695 62.300 0.221 0.000 0.998 114 V CB 2.260 34.199 31.823 0.194 0.000 1.042 114 V HN 0.534 nan 8.190 nan 0.000 0.433 115 V N 0.892 120.922 119.914 0.193 0.000 3.147 115 V HA 0.959 5.079 4.120 0.000 0.000 0.299 115 V C 0.083 176.211 176.094 0.056 0.000 1.302 115 V CA 0.792 63.160 62.300 0.113 0.000 1.015 115 V CB 1.753 33.651 31.823 0.125 0.000 1.086 115 V HN 2.707 nan 8.190 nan 0.000 0.437 116 G N 4.585 113.380 108.800 -0.008 0.000 2.570 116 G HA2 0.053 4.013 3.960 0.000 0.000 0.686 116 G HA3 0.053 4.013 3.960 0.000 0.000 0.686 116 G C -3.026 171.872 174.900 -0.005 0.000 1.257 116 G CA -0.294 44.807 45.100 0.002 0.000 0.846 116 G HN 0.902 nan 8.290 nan 0.000 0.627 117 P HA 0.514 nan 4.420 nan 0.000 0.271 117 P C 0.034 177.344 177.300 0.018 0.000 1.216 117 P CA 0.234 63.355 63.100 0.035 0.000 0.771 117 P CB 1.398 33.137 31.700 0.066 0.000 0.864 118 V N -0.367 119.579 119.914 0.054 0.000 3.049 118 V HA 0.550 4.670 4.120 0.000 0.000 0.309 118 V C -3.031 173.185 176.094 0.204 0.000 1.148 118 V CA -3.246 59.117 62.300 0.107 0.000 0.990 118 V CB 1.557 33.367 31.823 -0.022 0.000 1.039 118 V HN 0.220 nan 8.190 nan 0.000 0.430 119 P HA 0.204 nan 4.420 nan 0.000 0.263 119 P C 1.043 178.478 177.300 0.226 0.000 1.195 119 P CA 0.751 63.968 63.100 0.194 0.000 0.762 119 P CB 0.904 32.683 31.700 0.133 0.000 0.799 120 G N 3.877 112.800 108.800 0.206 0.000 2.443 120 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 120 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 120 G C 1.391 176.466 174.900 0.291 0.000 1.131 120 G CA 0.333 45.615 45.100 0.304 0.000 0.775 120 G HN 0.354 nan 8.290 nan 0.000 0.547 121 K N 0.434 120.950 120.400 0.194 0.000 2.074 121 K HA -0.120 4.200 4.320 0.000 0.000 0.209 121 K C 2.176 178.751 176.600 -0.042 0.000 1.048 121 K CA 1.445 57.770 56.287 0.065 0.000 0.926 121 K CB -0.139 32.383 32.500 0.037 0.000 0.713 121 K HN 0.437 nan 8.250 nan 0.000 0.444 122 K N -0.995 119.324 120.400 -0.136 0.000 2.335 122 K HA 0.014 4.334 4.320 0.000 0.000 0.195 122 K C 0.437 176.747 176.600 -0.484 0.000 1.058 122 K CA 0.211 56.266 56.287 -0.386 0.000 0.988 122 K CB 0.490 32.601 32.500 -0.648 0.000 0.880 122 K HN -0.020 nan 8.250 nan 0.000 0.513 123 Y N 0.679 121.022 120.300 0.071 0.000 2.720 123 Y HA 0.152 4.702 4.550 0.000 0.000 0.277 123 Y C 1.469 177.437 175.900 0.114 0.000 1.144 123 Y CA -0.335 57.810 58.100 0.075 0.000 1.221 123 Y CB 0.582 39.077 38.460 0.058 0.000 1.163 123 Y HN 0.076 nan 8.280 nan 0.000 0.537 124 S N -0.821 115.014 115.700 0.223 0.000 2.469 124 S HA -0.152 4.318 4.470 0.000 0.000 0.238 124 S C 0.634 175.344 174.600 0.182 0.000 0.998 124 S CA 0.718 59.064 58.200 0.243 0.000 0.957 124 S CB 0.065 63.388 63.200 0.206 0.000 0.764 124 S HN 0.562 nan 8.310 nan 0.000 0.514 125 E N 0.007 120.297 120.200 0.151 0.000 2.224 125 E HA 0.606 4.956 4.350 0.000 0.000 0.265 125 E C -1.295 175.398 176.600 0.155 0.000 0.878 125 E CA -0.571 55.900 56.400 0.117 0.000 0.759 125 E CB 1.237 30.976 29.700 0.065 0.000 1.164 125 E HN 0.311 nan 8.360 nan 0.000 0.414 126 M N 2.636 122.321 119.600 0.141 0.000 2.591 126 M HA 0.487 4.967 4.480 0.000 0.000 0.306 126 M C -1.199 175.163 176.300 0.103 0.000 1.190 126 M CA -1.153 54.251 55.300 0.174 0.000 0.889 126 M CB 2.448 35.185 32.600 0.229 0.000 1.728 126 M HN 0.226 nan 8.290 nan 0.000 0.458 127 V N 2.363 122.356 119.914 0.132 0.000 2.487 127 V HA 0.512 4.632 4.120 0.000 0.000 0.298 127 V C -0.795 175.337 176.094 0.062 0.000 1.028 127 V CA -0.778 61.556 62.300 0.057 0.000 0.860 127 V CB 1.943 33.797 31.823 0.052 0.000 0.991 127 V HN 0.616 nan 8.190 nan 0.000 0.427 128 V N 7.094 126.931 119.914 -0.128 0.000 2.378 128 V HA 0.398 4.518 4.120 0.000 0.000 0.288 128 V C -2.239 173.684 176.094 -0.285 0.000 1.016 128 V CA -1.830 60.254 62.300 -0.359 0.000 0.840 128 V CB 2.040 33.493 31.823 -0.616 0.000 0.994 128 V HN 0.740 nan 8.190 nan 0.000 0.431 129 P HA 0.303 nan 4.420 nan 0.000 0.279 129 P C -0.869 176.270 177.300 -0.268 0.000 1.318 129 P CA -0.011 62.980 63.100 -0.182 0.000 0.819 129 P CB 0.900 32.564 31.700 -0.059 0.000 0.927 130 I N 4.853 125.136 120.570 -0.480 0.000 2.412 130 I HA 0.313 4.483 4.170 0.000 0.000 0.296 130 I C 0.413 176.326 176.117 -0.341 0.000 0.987 130 I CA -1.197 59.794 61.300 -0.516 0.000 1.180 130 I CB 1.703 39.138 38.000 -0.940 0.000 1.340 130 I HN 0.239 nan 8.210 nan 0.000 0.455 131 L N 6.482 127.646 121.223 -0.098 0.000 2.265 131 L HA 0.403 4.743 4.340 0.000 0.000 0.289 131 L C 0.483 177.349 176.870 -0.006 0.000 1.033 131 L CA 0.001 54.837 54.840 -0.007 0.000 0.814 131 L CB 1.151 43.194 42.059 -0.026 0.000 1.203 131 L HN 0.728 nan 8.230 nan 0.000 0.423 132 S N 6.616 122.333 115.700 0.028 0.000 2.580 132 S HA 0.592 5.062 4.470 0.000 0.000 0.274 132 S C -2.324 172.018 174.600 -0.431 0.000 1.329 132 S CA -0.928 57.024 58.200 -0.413 0.000 1.036 132 S CB 0.550 63.608 63.200 -0.237 0.000 0.919 132 S HN 0.642 nan 8.310 nan 0.000 0.515 133 P HA 0.314 nan 4.420 nan 0.000 0.286 133 P C -1.077 176.095 177.300 -0.213 0.000 1.293 133 P CA -0.124 62.767 63.100 -0.350 0.000 0.770 133 P CB 0.299 31.780 31.700 -0.365 0.000 1.206 134 D N -1.315 119.005 120.400 -0.133 0.000 2.386 134 D HA 0.301 4.941 4.640 0.000 0.000 0.247 134 D C -2.163 174.090 176.300 -0.078 0.000 1.336 134 D CA -2.293 51.666 54.000 -0.068 0.000 0.976 134 D CB 0.760 41.544 40.800 -0.027 0.000 1.257 134 D HN -0.069 nan 8.370 nan 0.000 0.570 135 P HA -0.059 nan 4.420 nan 0.000 0.226 135 P C 0.879 178.143 177.300 -0.060 0.000 1.146 135 P CA 0.868 63.844 63.100 -0.207 0.000 0.773 135 P CB 0.323 31.633 31.700 -0.650 0.000 0.772 136 A N -0.627 122.203 122.820 0.017 0.000 2.014 136 A HA -0.122 4.198 4.320 0.000 0.000 0.218 136 A C 1.994 179.588 177.584 0.016 0.000 1.163 136 A CA 1.427 53.492 52.037 0.048 0.000 0.652 136 A CB -0.431 18.610 19.000 0.067 0.000 0.808 136 A HN 0.176 nan 8.150 nan 0.000 0.449 137 K N -1.515 118.883 120.400 -0.003 0.000 2.344 137 K HA 0.081 4.401 4.320 0.000 0.000 0.200 137 K C 0.207 176.797 176.600 -0.017 0.000 1.132 137 K CA 0.029 56.312 56.287 -0.007 0.000 0.935 137 K CB 0.184 32.679 32.500 -0.009 0.000 1.089 137 K HN 0.253 nan 8.250 nan 0.000 0.496 138 N N 2.486 121.166 118.700 -0.033 0.000 2.602 138 N HA 0.057 4.797 4.740 0.000 0.000 0.238 138 N C -0.187 175.298 175.510 -0.042 0.000 1.084 138 N CA 0.177 53.205 53.050 -0.037 0.000 0.952 138 N CB 0.663 39.119 38.487 -0.052 0.000 1.244 138 N HN 0.060 nan 8.380 nan 0.000 0.512 139 K N 1.536 121.921 120.400 -0.025 0.000 2.555 139 K HA 0.075 4.395 4.320 0.000 0.000 0.193 139 K C 0.593 177.184 176.600 -0.015 0.000 1.032 139 K CA 0.206 56.479 56.287 -0.023 0.000 1.004 139 K CB 0.365 32.861 32.500 -0.006 0.000 0.804 139 K HN 0.435 nan 8.250 nan 0.000 0.496 140 N N 0.673 119.367 118.700 -0.011 0.000 2.463 140 N HA -0.050 4.690 4.740 0.000 0.000 0.181 140 N C 0.213 175.733 175.510 0.017 0.000 1.078 140 N CA 0.351 53.405 53.050 0.006 0.000 0.902 140 N CB 0.596 39.087 38.487 0.005 0.000 0.970 140 N HN -0.011 nan 8.380 nan 0.000 0.451 141 V N -0.551 119.359 119.914 -0.008 0.000 2.815 141 V HA 0.584 4.704 4.120 0.000 0.000 0.314 141 V C -0.384 175.687 176.094 -0.039 0.000 1.064 141 V CA -0.405 61.912 62.300 0.028 0.000 0.952 141 V CB 2.280 34.082 31.823 -0.035 0.000 1.020 141 V HN 0.042 nan 8.190 nan 0.000 0.439 142 S N 3.194 118.919 115.700 0.041 0.000 2.851 142 S HA 0.603 5.073 4.470 0.000 0.000 0.317 142 S C -1.267 173.198 174.600 -0.226 0.000 1.144 142 S CA -0.486 57.585 58.200 -0.214 0.000 0.862 142 S CB 1.431 64.587 63.200 -0.074 0.000 1.259 142 S HN 0.616 nan 8.310 nan 0.000 0.564 143 Y N 2.601 122.938 120.300 0.062 0.000 2.830 143 Y HA 0.378 4.928 4.550 0.000 0.000 0.371 143 Y C 0.045 175.906 175.900 -0.065 0.000 1.246 143 Y CA -0.449 57.668 58.100 0.028 0.000 1.890 143 Y CB -0.486 37.980 38.460 0.010 0.000 1.995 143 Y HN 0.176 nan 8.280 nan 0.000 0.430 144 L N 0.173 121.317 121.223 -0.131 0.000 2.267 144 L HA 0.498 4.838 4.340 0.000 0.000 0.264 144 L C 0.023 176.665 176.870 -0.379 0.000 1.021 144 L CA -1.643 52.995 54.840 -0.337 0.000 0.861 144 L CB 1.141 42.834 42.059 -0.611 0.000 1.443 144 L HN 0.128 nan 8.230 nan 0.000 0.475 145 K N 0.269 120.466 120.400 -0.338 0.000 2.262 145 K HA 0.387 4.707 4.320 0.000 0.000 0.282 145 K C -1.701 174.724 176.600 -0.292 0.000 1.066 145 K CA -0.179 55.982 56.287 -0.210 0.000 0.901 145 K CB 0.425 32.850 32.500 -0.125 0.000 1.089 145 K HN 0.320 nan 8.250 nan 0.000 0.476 146 Y N 4.898 125.153 120.300 -0.075 0.000 2.409 146 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 146 Y C -1.995 173.784 175.900 -0.203 0.000 1.033 146 Y CA -2.448 55.579 58.100 -0.123 0.000 1.094 146 Y CB 1.474 39.844 38.460 -0.151 0.000 1.210 146 Y HN 0.593 nan 8.280 nan 0.000 0.456 147 P HA 0.370 nan 4.420 nan 0.000 0.276 147 P C -0.823 176.183 177.300 -0.490 0.000 1.244 147 P CA -0.034 62.888 63.100 -0.296 0.000 0.801 147 P CB 1.819 33.328 31.700 -0.320 0.000 1.006 148 I N 1.823 122.039 120.570 -0.589 0.000 2.533 148 I HA 0.324 4.494 4.170 0.000 0.000 0.290 148 I C -0.721 175.075 176.117 -0.534 0.000 1.056 148 I CA -0.920 60.090 61.300 -0.483 0.000 1.057 148 I CB 1.806 39.659 38.000 -0.245 0.000 1.240 148 I HN 0.262 nan 8.210 nan 0.000 0.423 149 Y N 5.502 125.818 120.300 0.026 0.000 2.393 149 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 149 Y C -0.615 175.371 175.900 0.143 0.000 0.988 149 Y CA -0.962 57.173 58.100 0.059 0.000 1.078 149 Y CB 1.762 40.233 38.460 0.018 0.000 1.203 149 Y HN 0.355 nan 8.280 nan 0.000 0.453 150 F N 1.269 121.289 119.950 0.117 0.000 2.565 150 F HA 0.854 5.381 4.527 0.000 0.000 0.313 150 F C -0.485 175.338 175.800 0.039 0.000 1.091 150 F CA -1.056 56.979 58.000 0.058 0.000 0.915 150 F CB 2.172 41.176 39.000 0.008 0.000 1.208 150 F HN 0.532 nan 8.300 nan 0.000 0.453 151 G N 2.571 110.891 108.800 -0.801 0.000 2.702 151 G HA2 0.554 4.514 3.960 0.000 0.000 0.295 151 G HA3 0.554 4.514 3.960 0.000 0.000 0.295 151 G C -1.261 173.135 174.900 -0.840 0.000 1.446 151 G CA -0.638 44.112 45.100 -0.583 0.000 0.983 151 G HN 1.036 nan 8.290 nan 0.000 0.520 152 G N 0.464 108.763 108.800 -0.835 0.000 2.566 152 G HA2 0.536 4.496 3.960 0.000 0.000 0.311 152 G HA3 0.536 4.496 3.960 0.000 0.000 0.311 152 G C -1.115 173.763 174.900 -0.037 0.000 1.322 152 G CA -0.723 44.145 45.100 -0.386 0.000 0.969 152 G HN 0.722 nan 8.290 nan 0.000 0.490 153 N N -0.105 118.626 118.700 0.052 0.000 2.312 153 N HA 0.725 5.465 4.740 0.000 0.000 0.296 153 N C -0.409 175.043 175.510 -0.098 0.000 1.193 153 N CA -0.908 52.134 53.050 -0.014 0.000 0.773 153 N CB 1.766 40.112 38.487 -0.235 0.000 1.435 153 N HN 0.639 nan 8.380 nan 0.000 0.484 154 R N 1.591 121.994 120.500 -0.162 0.000 2.584 154 R HA 0.700 5.040 4.340 0.000 0.000 0.276 154 R C -0.737 175.446 176.300 -0.196 0.000 1.046 154 R CA -0.449 55.521 56.100 -0.216 0.000 0.906 154 R CB 0.737 30.820 30.300 -0.361 0.000 1.215 154 R HN 0.826 nan 8.270 nan 0.000 0.449 155 G N 2.364 111.072 108.800 -0.153 0.000 2.692 155 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 155 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 155 G C -0.996 173.937 174.900 0.056 0.000 1.243 155 G CA -0.882 44.184 45.100 -0.056 0.000 0.782 155 G HN 0.703 nan 8.290 nan 0.000 0.625 156 R N 0.402 120.938 120.500 0.061 0.000 2.543 156 R HA 0.458 4.798 4.340 0.000 0.000 0.277 156 R C 1.362 177.674 176.300 0.020 0.000 1.074 156 R CA 0.330 56.459 56.100 0.048 0.000 1.076 156 R CB 0.595 30.896 30.300 0.002 0.000 0.993 156 R HN 0.941 nan 8.270 nan 0.000 0.459 157 G N 0.904 109.572 108.800 -0.221 0.000 2.651 157 G HA2 -0.001 3.959 3.960 0.000 0.000 0.260 157 G HA3 -0.001 3.959 3.960 0.000 0.000 0.260 157 G C 0.151 174.812 174.900 -0.398 0.000 1.216 157 G CA -0.337 44.358 45.100 -0.676 0.000 0.913 157 G HN 0.493 nan 8.290 nan 0.000 0.535 158 Q N -1.766 117.812 119.800 -0.371 0.000 2.391 158 Q HA 0.292 4.632 4.340 0.000 0.000 0.211 158 Q C 0.601 176.460 176.000 -0.235 0.000 0.908 158 Q CA 0.147 55.813 55.803 -0.227 0.000 0.920 158 Q CB 0.821 29.466 28.738 -0.155 0.000 1.056 158 Q HN 0.316 nan 8.270 nan 0.000 0.523 159 V N -0.142 119.584 119.914 -0.314 0.000 2.971 159 V HA 0.446 4.566 4.120 0.000 0.000 0.309 159 V C -1.603 174.292 176.094 -0.331 0.000 1.130 159 V CA -1.080 61.081 62.300 -0.230 0.000 0.964 159 V CB 1.369 33.111 31.823 -0.134 0.000 1.029 159 V HN 0.122 nan 8.190 nan 0.000 0.427 160 Y N 4.727 124.941 120.300 -0.143 0.000 2.340 160 Y HA 0.453 5.003 4.550 0.000 0.000 0.327 160 Y C -1.384 174.347 175.900 -0.282 0.000 1.321 160 Y CA -1.576 56.381 58.100 -0.238 0.000 1.433 160 Y CB 0.421 38.762 38.460 -0.198 0.000 1.373 160 Y HN 0.439 nan 8.280 nan 0.000 0.538 161 P HA -0.179 nan 4.420 nan 0.000 0.217 161 P C 0.435 177.653 177.300 -0.137 0.000 1.148 161 P CA 1.977 64.924 63.100 -0.254 0.000 0.828 161 P CB 0.117 31.580 31.700 -0.394 0.000 0.783 162 D N -2.288 118.056 120.400 -0.095 0.000 2.328 162 D HA 0.101 4.741 4.640 0.000 0.000 0.221 162 D C 1.390 177.667 176.300 -0.039 0.000 1.072 162 D CA 0.474 54.433 54.000 -0.068 0.000 0.850 162 D CB -0.798 39.959 40.800 -0.072 0.000 0.922 162 D HN 0.225 nan 8.370 nan 0.000 0.516 163 G N 0.305 109.092 108.800 -0.023 0.000 2.199 163 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 163 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 163 G C 0.231 175.138 174.900 0.011 0.000 0.982 163 G CA 0.112 45.203 45.100 -0.015 0.000 0.632 163 G HN 0.460 nan 8.290 nan 0.000 0.529 164 K N 1.072 121.502 120.400 0.049 0.000 2.295 164 K HA 0.387 4.707 4.320 0.000 0.000 0.270 164 K C 0.605 177.308 176.600 0.172 0.000 1.011 164 K CA 0.022 56.356 56.287 0.078 0.000 0.953 164 K CB 0.616 33.133 32.500 0.029 0.000 0.956 164 K HN 0.290 nan 8.250 nan 0.000 0.477 165 K N 1.022 121.490 120.400 0.112 0.000 2.154 165 K HA 0.114 4.434 4.320 0.000 0.000 0.264 165 K C 0.332 177.093 176.600 0.269 0.000 1.008 165 K CA -0.505 55.829 56.287 0.077 0.000 0.937 165 K CB 1.140 33.567 32.500 -0.121 0.000 1.002 165 K HN 0.676 nan 8.250 nan 0.000 0.469 166 S N 0.328 116.144 115.700 0.193 0.000 2.713 166 S HA 0.082 4.552 4.470 0.000 0.000 0.277 166 S C 0.771 175.549 174.600 0.296 0.000 1.168 166 S CA -0.722 57.657 58.200 0.298 0.000 0.994 166 S CB 0.633 63.828 63.200 -0.009 0.000 1.054 166 S HN 0.793 nan 8.310 nan 0.000 0.555 167 N N -0.158 118.696 118.700 0.256 0.000 2.322 167 N HA -0.014 4.726 4.740 0.000 0.000 0.194 167 N C -0.100 175.528 175.510 0.197 0.000 1.126 167 N CA 0.040 53.234 53.050 0.241 0.000 0.845 167 N CB -0.755 37.798 38.487 0.111 0.000 0.976 167 N HN 0.596 nan 8.380 nan 0.000 0.475 168 N N 0.046 118.833 118.700 0.145 0.000 2.671 168 N HA 0.124 4.864 4.740 0.000 0.000 0.303 168 N C -1.287 174.270 175.510 0.078 0.000 1.351 168 N CA -0.145 52.961 53.050 0.093 0.000 0.991 168 N CB 0.205 38.719 38.487 0.045 0.000 1.307 168 N HN 0.194 nan 8.380 nan 0.000 0.512 169 T N -1.278 113.359 114.554 0.137 0.000 2.711 169 T HA 0.437 4.787 4.350 0.000 0.000 0.302 169 T C -1.037 173.740 174.700 0.129 0.000 1.373 169 T CA -0.652 61.488 62.100 0.067 0.000 1.000 169 T CB 0.450 69.292 68.868 -0.043 0.000 1.483 169 T HN 0.008 nan 8.240 nan 0.000 0.499 170 I N 2.499 123.089 120.570 0.035 0.000 2.529 170 I HA 0.299 4.469 4.170 0.000 0.000 0.284 170 I C -0.824 175.274 176.117 -0.030 0.000 1.082 170 I CA -0.297 61.043 61.300 0.067 0.000 1.406 170 I CB 0.444 38.456 38.000 0.020 0.000 1.405 170 I HN 0.517 nan 8.210 nan 0.000 0.548 171 Y N 4.535 124.853 120.300 0.030 0.000 2.341 171 Y HA 0.375 4.925 4.550 0.000 0.000 0.337 171 Y C -0.113 175.801 175.900 0.023 0.000 1.014 171 Y CA -0.677 57.443 58.100 0.032 0.000 1.111 171 Y CB 1.329 39.818 38.460 0.047 0.000 1.194 171 Y HN 0.526 nan 8.280 nan 0.000 0.462 172 N N 0.687 119.432 118.700 0.075 0.000 2.362 172 N HA 0.693 5.433 4.740 0.000 0.000 0.299 172 N C -1.041 174.506 175.510 0.061 0.000 1.170 172 N CA -0.964 52.117 53.050 0.053 0.000 0.825 172 N CB 1.369 39.860 38.487 0.007 0.000 1.299 172 N HN 0.676 nan 8.380 nan 0.000 0.502 173 A N 0.107 122.954 122.820 0.046 0.000 2.511 173 A HA 0.190 4.510 4.320 0.000 0.000 0.242 173 A C 1.175 178.777 177.584 0.031 0.000 1.069 173 A CA 0.062 52.123 52.037 0.040 0.000 0.763 173 A CB -0.174 18.841 19.000 0.026 0.000 1.001 173 A HN 0.817 nan 8.150 nan 0.000 0.498 174 S N 1.489 117.209 115.700 0.034 0.000 2.436 174 S HA 0.397 4.867 4.470 0.000 0.000 0.228 174 S C 0.710 175.320 174.600 0.016 0.000 1.014 174 S CA 0.703 58.918 58.200 0.025 0.000 0.950 174 S CB -0.283 62.935 63.200 0.030 0.000 0.784 174 S HN 2.018 nan 8.310 nan 0.000 0.504 175 A N 0.169 122.998 122.820 0.016 0.000 2.612 175 A HA 0.803 5.123 4.320 0.000 0.000 0.293 175 A C -0.639 176.951 177.584 0.010 0.000 1.075 175 A CA -0.501 51.542 52.037 0.011 0.000 0.680 175 A CB 0.631 19.637 19.000 0.010 0.000 1.279 175 A HN 0.833 nan 8.150 nan 0.000 0.411 176 A N 0.016 122.840 122.820 0.007 0.000 2.401 176 A HA 0.773 5.093 4.320 0.000 0.000 0.259 176 A C 0.741 178.328 177.584 0.005 0.000 1.103 176 A CA 0.748 52.789 52.037 0.006 0.000 0.789 176 A CB -0.009 18.994 19.000 0.004 0.000 1.035 176 A HN 2.672 nan 8.150 nan 0.000 0.491 177 G N 0.782 109.585 108.800 0.005 0.000 2.325 177 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 177 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 177 G C -1.252 173.649 174.900 0.002 0.000 1.274 177 G CA -0.509 44.593 45.100 0.004 0.000 0.857 177 G HN 0.814 nan 8.290 nan 0.000 0.499 178 K N 0.204 120.605 120.400 0.002 0.000 2.244 178 K HA 0.628 4.948 4.320 0.000 0.000 0.260 178 K C -0.146 176.454 176.600 -0.001 0.000 0.951 178 K CA -0.826 55.461 56.287 -0.001 0.000 0.826 178 K CB 1.209 33.708 32.500 -0.001 0.000 1.108 178 K HN 0.369 nan 8.250 nan 0.000 0.433 179 I N 6.150 126.718 120.570 -0.004 0.000 2.471 179 I HA -0.062 4.108 4.170 0.000 0.000 0.294 179 I C 1.422 177.536 176.117 -0.005 0.000 1.123 179 I CA -0.224 61.072 61.300 -0.006 0.000 1.336 179 I CB 0.584 38.575 38.000 -0.014 0.000 1.430 179 I HN 0.535 nan 8.210 nan 0.000 0.533 180 V N 3.394 123.308 119.914 -0.001 0.000 3.406 180 V HA 0.452 4.572 4.120 0.000 0.000 0.263 180 V C 0.782 176.876 176.094 0.001 0.000 1.172 180 V CA 0.599 62.898 62.300 -0.000 0.000 1.140 180 V CB -0.466 31.358 31.823 0.002 0.000 0.784 180 V HN 0.739 nan 8.190 nan 0.000 0.467 181 A N -0.136 122.684 122.820 0.001 0.000 2.594 181 A HA 0.798 5.118 4.320 0.000 0.000 0.296 181 A C -1.292 176.296 177.584 0.006 0.000 1.056 181 A CA -0.483 51.557 52.037 0.005 0.000 0.693 181 A CB 1.254 20.261 19.000 0.011 0.000 1.278 181 A HN 0.274 nan 8.150 nan 0.000 0.408 182 I N 1.935 122.509 120.570 0.007 0.000 2.500 182 I HA 0.465 4.635 4.170 0.000 0.000 0.286 182 I C -0.393 175.759 176.117 0.058 0.000 1.063 182 I CA -0.193 61.115 61.300 0.014 0.000 1.062 182 I CB 2.431 40.400 38.000 -0.052 0.000 1.223 182 I HN 0.646 nan 8.210 nan 0.000 0.435 183 T N 3.747 118.362 114.554 0.102 0.000 2.930 183 T HA 0.640 4.990 4.350 0.000 0.000 0.290 183 T C -0.092 174.713 174.700 0.175 0.000 1.052 183 T CA -0.600 61.568 62.100 0.112 0.000 1.017 183 T CB 2.005 70.911 68.868 0.063 0.000 1.137 183 T HN 0.583 nan 8.240 nan 0.000 0.511 184 A N 1.520 124.412 122.820 0.119 0.000 2.409 184 A HA 0.413 4.733 4.320 0.000 0.000 0.267 184 A C 1.310 178.877 177.584 -0.028 0.000 1.127 184 A CA -0.380 51.675 52.037 0.031 0.000 0.795 184 A CB -0.170 18.824 19.000 -0.010 0.000 1.061 184 A HN 0.840 nan 8.150 nan 0.000 0.502 185 L N 3.048 124.214 121.223 -0.095 0.000 2.046 185 L HA -0.001 4.339 4.340 0.000 0.000 0.208 185 L C 1.162 177.986 176.870 -0.077 0.000 1.077 185 L CA 2.477 57.270 54.840 -0.078 0.000 0.747 185 L CB -0.129 41.861 42.059 -0.115 0.000 0.896 185 L HN 0.650 nan 8.230 nan 0.000 0.432 186 S N -1.521 114.113 115.700 -0.110 0.000 2.561 186 S HA 0.273 4.743 4.470 0.000 0.000 0.303 186 S C 0.756 175.310 174.600 -0.076 0.000 1.110 186 S CA -0.672 57.478 58.200 -0.083 0.000 1.034 186 S CB 1.087 64.233 63.200 -0.091 0.000 1.010 186 S HN 0.355 nan 8.310 nan 0.000 0.482 187 E N 3.001 123.173 120.200 -0.046 0.000 2.085 187 E HA -0.184 4.166 4.350 0.000 0.000 0.194 187 E C 1.394 177.972 176.600 -0.037 0.000 0.994 187 E CA 1.440 57.821 56.400 -0.033 0.000 0.801 187 E CB 0.047 29.735 29.700 -0.020 0.000 0.743 187 E HN 0.786 nan 8.360 nan 0.000 0.453 188 K N -1.055 119.321 120.400 -0.041 0.000 2.412 188 K HA 0.177 4.497 4.320 0.000 0.000 0.202 188 K C 1.208 177.779 176.600 -0.049 0.000 1.102 188 K CA -0.072 56.193 56.287 -0.037 0.000 1.027 188 K CB 0.642 33.127 32.500 -0.025 0.000 0.931 188 K HN -0.175 nan 8.250 nan 0.000 0.557 189 K N 1.355 121.715 120.400 -0.067 0.000 2.358 189 K HA 0.224 4.544 4.320 0.000 0.000 0.200 189 K C 0.671 177.198 176.600 -0.121 0.000 1.030 189 K CA 0.642 56.884 56.287 -0.076 0.000 1.097 189 K CB 1.081 33.543 32.500 -0.063 0.000 0.862 189 K HN 0.417 nan 8.250 nan 0.000 0.534 190 G N 0.642 109.340 108.800 -0.169 0.000 2.615 190 G HA2 0.121 4.081 3.960 0.000 0.000 0.218 190 G HA3 0.121 4.081 3.960 0.000 0.000 0.218 190 G C 0.056 174.703 174.900 -0.422 0.000 1.339 190 G CA -0.077 44.842 45.100 -0.302 0.000 0.884 190 G HN 0.655 nan 8.290 nan 0.000 0.559 191 G N -2.719 105.676 108.800 -0.675 0.000 2.712 191 G HA2 0.464 4.424 3.960 0.000 0.000 0.686 191 G HA3 0.464 4.424 3.960 0.000 0.000 0.686 191 G C -0.615 173.759 174.900 -0.877 0.000 1.321 191 G CA 0.284 45.011 45.100 -0.621 0.000 0.813 191 G HN 1.873 nan 8.290 nan 0.000 0.599 192 F N -0.254 119.653 119.950 -0.072 0.000 2.613 192 F HA 0.694 5.221 4.527 0.000 0.000 0.314 192 F C 0.297 176.070 175.800 -0.045 0.000 1.075 192 F CA -0.874 57.096 58.000 -0.050 0.000 0.945 192 F CB 2.409 41.381 39.000 -0.047 0.000 1.310 192 F HN 0.499 nan 8.300 nan 0.000 0.467 193 E N 1.370 121.685 120.200 0.192 0.000 2.235 193 E HA 0.465 4.815 4.350 0.000 0.000 0.252 193 E C -1.543 175.109 176.600 0.085 0.000 0.886 193 E CA -0.548 55.911 56.400 0.098 0.000 0.767 193 E CB 2.370 32.106 29.700 0.060 0.000 1.205 193 E HN 0.250 nan 8.360 nan 0.000 0.421 194 V N 2.728 122.683 119.914 0.067 0.000 2.364 194 V HA 0.166 4.286 4.120 0.000 0.000 0.272 194 V C 0.073 176.185 176.094 0.030 0.000 1.036 194 V CA -0.436 61.886 62.300 0.037 0.000 0.880 194 V CB 1.318 33.157 31.823 0.026 0.000 0.991 194 V HN 0.561 nan 8.190 nan 0.000 0.460 195 S N 6.553 122.266 115.700 0.021 0.000 2.430 195 S HA 0.573 5.043 4.470 0.000 0.000 0.289 195 S C -0.163 174.444 174.600 0.012 0.000 1.143 195 S CA -0.278 57.932 58.200 0.017 0.000 1.067 195 S CB 0.338 63.547 63.200 0.015 0.000 0.964 195 S HN 0.535 nan 8.310 nan 0.000 0.485 196 I N 2.897 123.475 120.570 0.013 0.000 2.330 196 I HA 0.263 4.433 4.170 0.000 0.000 0.289 196 I C 0.391 176.513 176.117 0.009 0.000 1.001 196 I CA -0.319 60.987 61.300 0.010 0.000 1.193 196 I CB 1.199 39.206 38.000 0.013 0.000 1.345 196 I HN 0.553 nan 8.210 nan 0.000 0.461 197 E N 8.318 128.521 120.200 0.006 0.000 2.089 197 E HA 0.186 4.536 4.350 0.000 0.000 0.284 197 E C -0.581 176.022 176.600 0.004 0.000 1.023 197 E CA -0.687 55.716 56.400 0.005 0.000 0.819 197 E CB 0.728 30.431 29.700 0.004 0.000 1.076 197 E HN 0.516 nan 8.360 nan 0.000 0.396 198 K N 2.695 123.098 120.400 0.005 0.000 2.118 198 K HA 0.458 4.778 4.320 0.000 0.000 0.264 198 K C 1.003 177.605 176.600 0.003 0.000 1.000 198 K CA -0.118 56.171 56.287 0.004 0.000 0.929 198 K CB 1.418 33.921 32.500 0.005 0.000 1.021 198 K HN 0.362 nan 8.250 nan 0.000 0.463 199 A N 2.604 125.426 122.820 0.003 0.000 1.941 199 A HA -0.341 3.979 4.320 0.000 0.000 0.233 199 A C 1.475 179.060 177.584 0.002 0.000 1.649 199 A CA 2.557 54.595 52.037 0.002 0.000 0.726 199 A CB -1.370 17.631 19.000 0.002 0.000 0.843 199 A HN 1.032 nan 8.150 nan 0.000 0.511 200 N N -0.090 118.612 118.700 0.002 0.000 2.441 200 N HA 0.254 4.994 4.740 0.000 0.000 0.225 200 N C 1.026 176.538 175.510 0.002 0.000 1.208 200 N CA 1.252 54.303 53.050 0.002 0.000 0.847 200 N CB -0.617 37.871 38.487 0.002 0.000 1.121 200 N HN 1.169 nan 8.380 nan 0.000 0.479 201 G N 0.117 108.919 108.800 0.003 0.000 2.322 201 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 201 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 201 G C -0.027 174.875 174.900 0.003 0.000 0.992 201 G CA 0.608 45.709 45.100 0.003 0.000 0.624 201 G HN 0.584 nan 8.290 nan 0.000 0.543 202 E N -0.130 120.072 120.200 0.004 0.000 2.415 202 E HA 0.399 4.749 4.350 0.000 0.000 0.262 202 E C -0.102 176.501 176.600 0.006 0.000 1.038 202 E CA 0.128 56.531 56.400 0.005 0.000 0.921 202 E CB 1.442 31.145 29.700 0.005 0.000 0.950 202 E HN 0.164 nan 8.360 nan 0.000 0.438 203 V N 3.125 123.043 119.914 0.007 0.000 2.540 203 V HA 0.317 4.437 4.120 0.000 0.000 0.302 203 V C -0.143 175.957 176.094 0.010 0.000 1.035 203 V CA -0.748 61.557 62.300 0.008 0.000 0.873 203 V CB 1.651 33.479 31.823 0.008 0.000 0.992 203 V HN 0.513 nan 8.190 nan 0.000 0.428 204 V N 2.950 122.871 119.914 0.013 0.000 2.815 204 V HA 0.860 4.980 4.120 0.000 0.000 0.314 204 V C -0.703 175.403 176.094 0.020 0.000 1.064 204 V CA -0.779 61.531 62.300 0.016 0.000 0.952 204 V CB 2.129 33.962 31.823 0.017 0.000 1.020 204 V HN 0.487 nan 8.190 nan 0.000 0.439 205 V N 2.588 122.516 119.914 0.024 0.000 2.376 205 V HA 0.458 4.578 4.120 0.000 0.000 0.287 205 V C -0.984 175.133 176.094 0.039 0.000 1.015 205 V CA -0.316 62.002 62.300 0.029 0.000 0.834 205 V CB 1.185 33.024 31.823 0.026 0.000 1.001 205 V HN 0.973 nan 8.190 nan 0.000 0.428 206 D N 4.343 124.772 120.400 0.049 0.000 2.249 206 D HA 0.324 4.964 4.640 0.000 0.000 0.246 206 D C -0.009 176.332 176.300 0.068 0.000 1.114 206 D CA -0.219 53.822 54.000 0.068 0.000 0.854 206 D CB 1.629 42.479 40.800 0.084 0.000 1.132 206 D HN 0.408 nan 8.370 nan 0.000 0.461 207 K N 2.321 122.760 120.400 0.064 0.000 2.248 207 K HA 0.461 4.781 4.320 0.000 0.000 0.281 207 K C -0.087 176.507 176.600 -0.010 0.000 1.054 207 K CA -0.399 55.908 56.287 0.033 0.000 0.903 207 K CB 1.405 33.918 32.500 0.022 0.000 1.077 207 K HN 0.317 nan 8.250 nan 0.000 0.474 208 I N 6.065 126.593 120.570 -0.069 0.000 2.382 208 I HA 0.249 4.419 4.170 0.000 0.000 0.286 208 I C -1.920 174.028 176.117 -0.282 0.000 1.002 208 I CA -2.551 58.574 61.300 -0.291 0.000 1.135 208 I CB 1.689 39.614 38.000 -0.126 0.000 1.288 208 I HN 0.404 nan 8.210 nan 0.000 0.448 209 P HA 0.069 nan 4.420 nan 0.000 0.271 209 P C -0.431 176.733 177.300 -0.226 0.000 1.244 209 P CA -0.342 62.617 63.100 -0.234 0.000 0.793 209 P CB 0.803 32.407 31.700 -0.160 0.000 0.984 210 A N 0.292 123.000 122.820 -0.186 0.000 2.462 210 A HA 0.512 4.832 4.320 0.000 0.000 0.243 210 A C 1.161 178.696 177.584 -0.081 0.000 1.076 210 A CA 0.895 52.828 52.037 -0.173 0.000 0.773 210 A CB -0.923 17.988 19.000 -0.150 0.000 1.010 210 A HN 0.834 nan 8.150 nan 0.000 0.493 211 G N 1.843 110.619 108.800 -0.039 0.000 2.893 211 G HA2 -0.018 3.942 3.960 0.000 0.000 0.160 211 G HA3 -0.018 3.942 3.960 0.000 0.000 0.160 211 G C -2.487 172.443 174.900 0.050 0.000 2.432 211 G CA 0.107 45.216 45.100 0.014 0.000 1.388 211 G HN 0.839 nan 8.290 nan 0.000 0.415 212 P HA 0.392 nan 4.420 nan 0.000 0.274 212 P C -1.304 176.075 177.300 0.133 0.000 1.246 212 P CA 0.211 63.371 63.100 0.101 0.000 0.795 212 P CB 1.170 32.950 31.700 0.133 0.000 1.006 213 D N 1.080 121.552 120.400 0.120 0.000 2.185 213 D HA 0.329 4.969 4.640 0.000 0.000 0.247 213 D C 0.331 176.665 176.300 0.057 0.000 1.027 213 D CA -0.458 53.616 54.000 0.123 0.000 0.861 213 D CB 1.542 42.390 40.800 0.081 0.000 1.202 213 D HN 0.255 nan 8.370 nan 0.000 0.453 214 L N 1.911 123.109 121.223 -0.041 0.000 2.426 214 L HA 0.201 4.541 4.340 0.000 0.000 0.271 214 L C 1.561 178.378 176.870 -0.089 0.000 1.169 214 L CA -0.100 54.655 54.840 -0.141 0.000 0.836 214 L CB 0.543 42.354 42.059 -0.414 0.000 1.112 214 L HN 0.446 nan 8.230 nan 0.000 0.465 215 I N 0.903 121.440 120.570 -0.055 0.000 4.009 215 I HA 0.213 4.383 4.170 0.000 0.000 0.331 215 I C 0.098 176.189 176.117 -0.044 0.000 1.462 215 I CA -0.387 60.892 61.300 -0.035 0.000 1.117 215 I CB 0.563 38.559 38.000 -0.007 0.000 1.091 215 I HN 0.317 nan 8.210 nan 0.000 0.410 216 V N -1.130 118.742 119.914 -0.071 0.000 3.019 216 V HA 0.743 4.864 4.120 0.000 0.000 0.317 216 V C -0.648 175.393 176.094 -0.089 0.000 1.094 216 V CA -0.670 61.592 62.300 -0.064 0.000 1.000 216 V CB 1.930 33.723 31.823 -0.050 0.000 1.060 216 V HN 0.118 nan 8.190 nan 0.000 0.443 217 K N 0.408 120.769 120.400 -0.065 0.000 2.444 217 K HA 0.481 4.801 4.320 0.000 0.000 0.252 217 K C -0.657 175.914 176.600 -0.049 0.000 0.993 217 K CA -0.636 55.612 56.287 -0.065 0.000 0.847 217 K CB 1.915 34.386 32.500 -0.048 0.000 1.340 217 K HN 0.993 nan 8.250 nan 0.000 0.446 218 E N 0.112 120.285 120.200 -0.045 0.000 2.398 218 E HA 0.232 4.582 4.350 0.000 0.000 0.263 218 E C 0.433 177.021 176.600 -0.021 0.000 1.046 218 E CA 1.157 57.539 56.400 -0.030 0.000 0.908 218 E CB 0.269 29.954 29.700 -0.024 0.000 0.963 218 E HN 0.675 nan 8.360 nan 0.000 0.431 219 G N 2.994 111.785 108.800 -0.015 0.000 2.241 219 G HA2 -0.356 3.604 3.960 0.000 0.000 0.244 219 G HA3 -0.356 3.604 3.960 0.000 0.000 0.244 219 G C 0.258 175.151 174.900 -0.011 0.000 0.998 219 G CA 0.479 45.573 45.100 -0.011 0.000 0.621 219 G HN 0.655 nan 8.290 nan 0.000 0.519 220 Q N 1.160 120.951 119.800 -0.015 0.000 2.340 220 Q HA 0.574 4.914 4.340 0.000 0.000 0.249 220 Q C -0.509 175.485 176.000 -0.009 0.000 0.957 220 Q CA 0.335 56.130 55.803 -0.013 0.000 0.882 220 Q CB 0.625 29.353 28.738 -0.018 0.000 1.235 220 Q HN 0.205 nan 8.270 nan 0.000 0.439 221 T N 3.565 118.115 114.554 -0.007 0.000 2.794 221 T HA 0.506 4.856 4.350 0.000 0.000 0.280 221 T C -0.542 174.157 174.700 -0.003 0.000 0.987 221 T CA -0.600 61.498 62.100 -0.004 0.000 0.993 221 T CB 1.124 69.990 68.868 -0.002 0.000 0.939 221 T HN 0.542 nan 8.240 nan 0.000 0.449 222 V N 1.544 121.458 119.914 -0.000 0.000 3.113 222 V HA 0.709 4.829 4.120 0.000 0.000 0.316 222 V C -0.910 175.186 176.094 0.003 0.000 1.125 222 V CA -1.173 61.128 62.300 0.002 0.000 1.026 222 V CB 1.857 33.682 31.823 0.004 0.000 1.080 222 V HN 0.808 nan 8.190 nan 0.000 0.444 223 Q N 0.989 120.792 119.800 0.004 0.000 2.297 223 Q HA 0.757 5.097 4.340 0.000 0.000 0.268 223 Q C -0.076 175.927 176.000 0.006 0.000 1.045 223 Q CA -0.695 55.111 55.803 0.004 0.000 0.861 223 Q CB 2.132 30.872 28.738 0.003 0.000 1.344 223 Q HN 1.227 nan 8.270 nan 0.000 0.452 224 A N 1.224 124.047 122.820 0.005 0.000 2.561 224 A HA 0.015 4.335 4.320 0.000 0.000 0.234 224 A C -0.120 177.467 177.584 0.005 0.000 1.055 224 A CA 0.716 52.757 52.037 0.006 0.000 0.756 224 A CB -0.330 18.672 19.000 0.004 0.000 0.986 224 A HN 0.942 nan 8.150 nan 0.000 0.505 225 D N -1.398 119.006 120.400 0.006 0.000 2.978 225 D HA -0.190 4.450 4.640 0.000 0.000 0.205 225 D C 0.422 176.725 176.300 0.006 0.000 1.093 225 D CA 1.957 55.959 54.000 0.003 0.000 1.006 225 D CB -1.238 39.561 40.800 -0.003 0.000 1.116 225 D HN 0.878 nan 8.370 nan 0.000 0.419 226 Q N 1.020 120.825 119.800 0.010 0.000 2.311 226 Q HA 0.183 4.523 4.340 0.000 0.000 0.272 226 Q C -2.265 173.746 176.000 0.019 0.000 1.012 226 Q CA -1.398 54.411 55.803 0.011 0.000 0.891 226 Q CB 0.852 29.596 28.738 0.009 0.000 1.201 226 Q HN 0.085 nan 8.270 nan 0.000 0.391 227 P HA -0.088 nan 4.420 nan 0.000 0.264 227 P C -0.313 177.011 177.300 0.038 0.000 1.193 227 P CA 0.627 63.748 63.100 0.034 0.000 0.763 227 P CB 0.654 32.371 31.700 0.028 0.000 0.810 228 L N 1.877 123.138 121.223 0.063 0.000 2.590 228 L HA 0.134 4.474 4.340 0.000 0.000 0.227 228 L C 1.430 178.326 176.870 0.044 0.000 1.099 228 L CA 0.482 55.350 54.840 0.047 0.000 0.872 228 L CB 0.031 42.129 42.059 0.065 0.000 1.088 228 L HN 0.505 nan 8.230 nan 0.000 0.479 229 T N -3.681 110.922 114.554 0.081 0.000 2.778 229 T HA 0.336 4.686 4.350 0.000 0.000 0.293 229 T C -0.244 174.501 174.700 0.076 0.000 1.144 229 T CA -0.950 61.199 62.100 0.082 0.000 1.010 229 T CB 1.946 70.899 68.868 0.141 0.000 1.325 229 T HN 0.041 nan 8.240 nan 0.000 0.515 230 N N 0.860 119.603 118.700 0.072 0.000 2.381 230 N HA 0.235 4.975 4.740 0.000 0.000 0.289 230 N C -0.695 174.862 175.510 0.078 0.000 1.288 230 N CA -0.532 52.555 53.050 0.062 0.000 0.960 230 N CB -0.103 38.417 38.487 0.055 0.000 1.116 230 N HN 0.693 nan 8.380 nan 0.000 0.557 231 N N 0.188 118.927 118.700 0.064 0.000 2.511 231 N HA 0.303 5.043 4.740 0.000 0.000 0.249 231 N C -1.931 173.618 175.510 0.065 0.000 0.971 231 N CA -2.111 50.978 53.050 0.065 0.000 0.938 231 N CB 1.101 39.615 38.487 0.046 0.000 1.131 231 N HN 0.358 nan 8.380 nan 0.000 0.505 232 P HA -0.077 nan 4.420 nan 0.000 0.226 232 P C -0.081 177.255 177.300 0.061 0.000 1.153 232 P CA 0.268 63.411 63.100 0.071 0.000 0.777 232 P CB 0.221 31.970 31.700 0.082 0.000 0.794 233 N N 1.396 120.130 118.700 0.057 0.000 2.411 233 N HA 0.027 4.767 4.740 0.000 0.000 0.265 233 N C 0.816 176.356 175.510 0.051 0.000 1.266 233 N CA 0.273 53.353 53.050 0.050 0.000 0.889 233 N CB 0.401 38.914 38.487 0.044 0.000 1.069 233 N HN -0.115 nan 8.380 nan 0.000 0.476 234 V N 0.892 120.836 119.914 0.050 0.000 3.346 234 V HA 0.561 4.681 4.120 0.000 0.000 0.309 234 V C 0.960 177.082 176.094 0.048 0.000 1.457 234 V CA 0.226 62.559 62.300 0.056 0.000 1.069 234 V CB 0.016 31.879 31.823 0.067 0.000 0.944 234 V HN 0.478 nan 8.190 nan 0.000 0.449 235 G N -0.066 108.751 108.800 0.029 0.000 2.641 235 G HA2 0.783 4.743 3.960 0.000 0.000 0.239 235 G HA3 0.783 4.743 3.960 0.000 0.000 0.239 235 G C 0.027 174.944 174.900 0.029 0.000 1.402 235 G CA -0.407 44.690 45.100 -0.006 0.000 1.046 235 G HN 1.363 nan 8.290 nan 0.000 0.565 236 G N -2.390 106.422 108.800 0.021 0.000 2.340 236 G HA2 0.469 4.429 3.960 0.000 0.000 0.298 236 G HA3 0.469 4.429 3.960 0.000 0.000 0.298 236 G C -2.089 172.854 174.900 0.072 0.000 1.498 236 G CA -0.690 44.449 45.100 0.065 0.000 0.847 236 G HN 0.859 nan 8.290 nan 0.000 0.594 237 F N 1.060 120.973 119.950 -0.062 0.000 2.495 237 F HA 0.835 5.362 4.527 0.000 0.000 0.327 237 F C 0.283 176.046 175.800 -0.061 0.000 1.103 237 F CA -0.246 57.692 58.000 -0.104 0.000 0.949 237 F CB 2.132 41.079 39.000 -0.088 0.000 1.142 237 F HN 0.827 nan 8.300 nan 0.000 0.457 238 G N 4.644 112.927 108.800 -0.862 0.000 2.612 238 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 238 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 238 G C -1.992 172.379 174.900 -0.882 0.000 1.336 238 G CA -0.757 43.940 45.100 -0.672 0.000 0.953 238 G HN 0.643 nan 8.290 nan 0.000 0.482 239 Q N -0.909 118.586 119.800 -0.509 0.000 2.399 239 Q HA 0.776 5.116 4.340 0.000 0.000 0.276 239 Q C -0.691 175.277 176.000 -0.053 0.000 1.098 239 Q CA -1.000 54.616 55.803 -0.313 0.000 0.827 239 Q CB 2.773 31.381 28.738 -0.218 0.000 1.386 239 Q HN 0.865 nan 8.270 nan 0.000 0.443 240 A N 0.957 123.832 122.820 0.091 0.000 2.606 240 A HA 0.662 4.982 4.320 0.000 0.000 0.293 240 A C -1.767 175.910 177.584 0.155 0.000 1.082 240 A CA -0.545 51.568 52.037 0.126 0.000 0.685 240 A CB 2.225 21.323 19.000 0.164 0.000 1.284 240 A HN 0.695 nan 8.150 nan 0.000 0.408 241 E N 0.146 120.404 120.200 0.098 0.000 2.292 241 E HA 0.643 4.993 4.350 0.000 0.000 0.272 241 E C -0.942 175.651 176.600 -0.011 0.000 0.881 241 E CA -0.277 56.164 56.400 0.069 0.000 0.754 241 E CB 2.228 32.010 29.700 0.136 0.000 1.201 241 E HN 0.786 nan 8.360 nan 0.000 0.425 242 T N 1.905 116.411 114.554 -0.081 0.000 2.618 242 T HA 0.517 4.867 4.350 0.000 0.000 0.286 242 T C -1.703 172.921 174.700 -0.128 0.000 1.027 242 T CA -0.433 61.618 62.100 -0.082 0.000 1.063 242 T CB 1.347 70.173 68.868 -0.069 0.000 1.440 242 T HN 0.630 nan 8.240 nan 0.000 0.505 243 E N 0.122 120.261 120.200 -0.103 0.000 2.430 243 E HA 0.735 5.085 4.350 0.000 0.000 0.279 243 E C -1.552 174.994 176.600 -0.090 0.000 1.003 243 E CA -0.996 55.339 56.400 -0.108 0.000 0.801 243 E CB 2.233 31.882 29.700 -0.084 0.000 1.313 243 E HN 0.627 nan 8.360 nan 0.000 0.459 244 I N 1.129 121.650 120.570 -0.082 0.000 2.752 244 I HA 0.342 4.512 4.170 0.000 0.000 0.295 244 I C -1.696 174.417 176.117 -0.007 0.000 1.219 244 I CA -1.093 60.163 61.300 -0.073 0.000 1.030 244 I CB 2.157 40.076 38.000 -0.135 0.000 1.259 244 I HN 0.482 nan 8.210 nan 0.000 0.423 245 V N 7.009 126.916 119.914 -0.011 0.000 2.427 245 V HA 0.310 4.430 4.120 0.000 0.000 0.286 245 V C -0.266 175.879 176.094 0.085 0.000 1.034 245 V CA -0.615 61.700 62.300 0.025 0.000 0.893 245 V CB 1.500 33.318 31.823 -0.008 0.000 0.982 245 V HN 0.461 nan 8.190 nan 0.000 0.452 246 L N 6.093 127.426 121.223 0.183 0.000 2.268 246 L HA 0.397 4.737 4.340 0.000 0.000 0.289 246 L C 0.353 177.366 176.870 0.238 0.000 1.064 246 L CA 0.423 55.404 54.840 0.235 0.000 0.824 246 L CB 0.713 42.979 42.059 0.345 0.000 1.202 246 L HN 0.694 nan 8.230 nan 0.000 0.433 247 Q N 2.902 122.789 119.800 0.145 0.000 2.394 247 Q HA 0.138 4.478 4.340 0.000 0.000 0.248 247 Q C -0.228 175.800 176.000 0.046 0.000 0.992 247 Q CA 0.082 55.930 55.803 0.076 0.000 0.888 247 Q CB 0.601 29.343 28.738 0.007 0.000 1.257 247 Q HN 0.556 nan 8.270 nan 0.000 0.462 248 N N 2.003 120.570 118.700 -0.222 0.000 2.776 248 N HA 0.292 5.032 4.740 0.000 0.000 0.245 248 N C -2.665 172.651 175.510 -0.323 0.000 1.121 248 N CA -1.771 50.886 53.050 -0.654 0.000 0.852 248 N CB 0.771 38.590 38.487 -1.114 0.000 1.142 248 N HN 0.257 nan 8.380 nan 0.000 0.514 249 P HA 0.113 nan 4.420 nan 0.000 0.265 249 P C -0.560 176.673 177.300 -0.113 0.000 1.187 249 P CA -0.205 62.829 63.100 -0.110 0.000 0.766 249 P CB 0.523 32.185 31.700 -0.062 0.000 0.820 250 A N 3.229 126.000 122.820 -0.082 0.000 2.520 250 A HA 0.163 4.483 4.320 0.000 0.000 0.235 250 A C 0.646 178.197 177.584 -0.055 0.000 1.065 250 A CA 0.243 52.239 52.037 -0.068 0.000 0.764 250 A CB -0.046 18.924 19.000 -0.049 0.000 1.002 250 A HN 0.645 nan 8.150 nan 0.000 0.502 251 R N 0.000 120.471 120.500 -0.048 0.000 2.786 251 R HA 0.000 4.340 4.340 0.000 0.000 0.208 251 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 251 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535