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 1cal_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLATPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.329 175.328 0.001 0.000 0.993 3 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 3 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 4 H N 1.616 120.721 119.070 0.058 0.000 2.562 4 H HA 0.080 4.636 4.556 -0.000 0.000 0.352 4 H C -0.124 175.215 175.328 0.018 0.000 1.125 4 H CA -0.017 56.045 56.048 0.024 0.000 1.379 4 H CB 0.109 29.856 29.762 -0.024 0.000 1.464 4 H HN 0.472 nan 8.280 nan 0.000 0.563 5 W N 3.047 124.451 121.300 0.173 0.000 2.187 5 W HA 0.389 5.071 4.660 0.036 0.000 0.348 5 W C -0.398 176.064 176.519 -0.096 0.000 1.282 5 W CA 0.050 57.386 57.345 -0.015 0.000 1.271 5 W CB -0.176 29.015 29.460 -0.448 0.000 1.170 5 W HN 0.646 nan 8.180 nan 0.000 0.583 6 G N 1.738 110.590 108.800 0.088 0.000 2.510 6 G HA2 0.329 4.289 3.960 0.001 0.000 0.277 6 G HA3 0.329 4.289 3.960 0.001 0.000 0.277 6 G C -1.729 173.085 174.900 -0.143 0.000 1.223 6 G CA -0.699 44.243 45.100 -0.264 0.000 0.887 6 G HN 0.473 nan 8.290 nan 0.000 0.485 7 Y N 0.895 121.149 120.300 -0.077 0.000 2.612 7 Y HA 0.460 5.003 4.550 -0.012 0.000 0.250 7 Y C 1.624 177.444 175.900 -0.134 0.000 1.175 7 Y CA -0.106 57.945 58.100 -0.083 0.000 1.205 7 Y CB 0.952 39.348 38.460 -0.107 0.000 1.201 7 Y HN 0.655 nan 8.280 nan 0.000 0.532 8 G N 0.133 108.917 108.800 -0.026 0.000 2.563 8 G HA2 0.123 4.084 3.960 0.001 0.000 0.283 8 G HA3 0.123 4.084 3.960 0.001 0.000 0.283 8 G C 0.833 175.715 174.900 -0.030 0.000 1.309 8 G CA -0.326 44.763 45.100 -0.018 0.000 1.022 8 G HN 0.118 nan 8.290 nan 0.000 0.501 9 K N -1.077 119.283 120.400 -0.066 0.000 2.057 9 K HA -0.088 4.233 4.320 0.001 0.000 0.207 9 K C 2.021 178.460 176.600 -0.269 0.000 1.049 9 K CA 1.768 57.942 56.287 -0.188 0.000 0.931 9 K CB -0.321 31.980 32.500 -0.331 0.000 0.714 9 K HN 0.647 nan 8.250 nan 0.000 0.440 10 H N -1.248 117.779 119.070 -0.073 0.000 2.562 10 H HA 0.126 4.681 4.556 -0.001 0.000 0.267 10 H C 0.404 175.392 175.328 -0.566 0.000 0.959 10 H CA 0.953 56.831 56.048 -0.283 0.000 1.204 10 H CB 0.256 29.929 29.762 -0.148 0.000 1.430 10 H HN 0.397 nan 8.280 nan 0.000 0.545 11 N N -0.425 118.175 118.700 -0.167 0.000 2.143 11 N HA 0.089 4.829 4.740 0.001 0.000 0.229 11 N C 0.728 176.379 175.510 0.235 0.000 1.294 11 N CA 0.222 53.276 53.050 0.007 0.000 0.883 11 N CB -0.106 38.423 38.487 0.069 0.000 1.148 11 N HN 0.141 nan 8.380 nan 0.000 0.511 12 G N 1.436 110.319 108.800 0.140 0.000 2.712 12 G HA2 0.220 4.180 3.960 0.001 0.000 0.258 12 G HA3 0.220 4.180 3.960 0.001 0.000 0.258 12 G C -1.438 173.194 174.900 -0.447 0.000 1.241 12 G CA -0.848 44.228 45.100 -0.039 0.000 0.923 12 G HN -0.016 nan 8.290 nan 0.000 0.548 13 P HA -0.089 nan 4.420 nan 0.000 0.218 13 P C 1.483 178.337 177.300 -0.744 0.000 1.146 13 P CA 0.943 63.035 63.100 -1.680 0.000 0.813 13 P CB 0.266 31.177 31.700 -1.316 0.000 0.778 14 E N -1.794 118.174 120.200 -0.386 0.000 2.427 14 E HA -0.118 4.232 4.350 0.001 0.000 0.196 14 E C 1.566 178.082 176.600 -0.140 0.000 1.028 14 E CA 0.841 57.101 56.400 -0.233 0.000 0.864 14 E CB -0.505 29.030 29.700 -0.274 0.000 0.813 14 E HN 0.524 nan 8.360 nan 0.000 0.514 15 H N -2.070 117.015 119.070 0.025 0.000 2.654 15 H HA 0.006 4.563 4.556 0.002 0.000 0.264 15 H C 1.307 176.745 175.328 0.182 0.000 0.954 15 H CA 0.033 56.144 56.048 0.106 0.000 1.199 15 H CB 0.150 29.990 29.762 0.130 0.000 1.446 15 H HN 0.200 nan 8.280 nan 0.000 0.516 16 W N 2.015 123.414 121.300 0.165 0.000 2.325 16 W HA -0.179 4.481 4.660 0.001 0.000 0.299 16 W C 2.469 179.063 176.519 0.124 0.000 1.215 16 W CA 1.499 58.939 57.345 0.157 0.000 1.244 16 W CB -1.329 28.174 29.460 0.071 0.000 1.140 16 W HN 0.587 nan 8.180 nan 0.000 0.523 17 H N -0.951 118.299 119.070 0.300 0.000 2.422 17 H HA -0.071 4.486 4.556 0.002 0.000 0.298 17 H C 1.930 177.331 175.328 0.121 0.000 1.098 17 H CA 1.899 58.056 56.048 0.183 0.000 1.315 17 H CB -0.796 29.025 29.762 0.099 0.000 1.382 17 H HN 0.042 nan 8.280 nan 0.000 0.523 18 K N -0.144 119.899 120.400 -0.595 0.000 2.152 18 K HA -0.138 4.183 4.320 0.001 0.000 0.206 18 K C 1.008 177.485 176.600 -0.205 0.000 1.048 18 K CA 1.630 57.695 56.287 -0.370 0.000 0.933 18 K CB 0.117 32.421 32.500 -0.326 0.000 0.721 18 K HN 0.462 nan 8.250 nan 0.000 0.447 19 D N -1.392 118.874 120.400 -0.224 0.000 2.423 19 D HA 0.056 4.697 4.640 0.001 0.000 0.212 19 D C -0.434 175.352 176.300 -0.858 0.000 1.060 19 D CA 0.475 54.158 54.000 -0.529 0.000 0.872 19 D CB 0.598 41.023 40.800 -0.624 0.000 1.012 19 D HN 0.005 nan 8.370 nan 0.000 0.503 20 F N 0.125 120.075 119.950 0.001 0.000 2.660 20 F HA 0.323 4.849 4.527 -0.001 0.000 0.352 20 F C -1.903 173.923 175.800 0.044 0.000 1.257 20 F CA -1.984 56.010 58.000 -0.010 0.000 1.200 20 F CB 1.768 40.719 39.000 -0.083 0.000 1.473 20 F HN -0.256 nan 8.300 nan 0.000 0.561 21 P HA -0.222 nan 4.420 nan 0.000 0.218 21 P C 2.052 179.436 177.300 0.139 0.000 1.146 21 P CA 1.356 64.534 63.100 0.129 0.000 0.820 21 P CB 0.381 32.123 31.700 0.070 0.000 0.778 22 I N -1.191 119.464 120.570 0.141 0.000 2.850 22 I HA -0.230 3.941 4.170 0.001 0.000 0.266 22 I C 1.792 177.984 176.117 0.124 0.000 1.257 22 I CA 0.668 62.036 61.300 0.112 0.000 1.465 22 I CB -0.234 37.819 38.000 0.089 0.000 1.091 22 I HN -0.069 nan 8.210 nan 0.000 0.467 23 A N 0.621 123.547 122.820 0.176 0.000 1.986 23 A HA -0.230 4.090 4.320 0.001 0.000 0.220 23 A C 2.015 179.676 177.584 0.129 0.000 1.171 23 A CA 1.520 53.672 52.037 0.192 0.000 0.640 23 A CB -0.329 18.849 19.000 0.296 0.000 0.811 23 A HN 0.434 nan 8.150 nan 0.000 0.451 24 K N -0.011 120.455 120.400 0.109 0.000 2.500 24 K HA 0.200 4.520 4.320 0.001 0.000 0.206 24 K C 0.946 177.576 176.600 0.051 0.000 1.034 24 K CA 0.161 56.481 56.287 0.055 0.000 1.179 24 K CB 0.296 32.815 32.500 0.032 0.000 0.884 24 K HN 0.419 nan 8.250 nan 0.000 0.493 25 G N 1.071 109.910 108.800 0.064 0.000 2.570 25 G HA2 -0.042 3.919 3.960 0.001 0.000 0.276 25 G HA3 -0.042 3.919 3.960 0.001 0.000 0.276 25 G C 0.601 175.533 174.900 0.054 0.000 1.346 25 G CA -0.298 44.837 45.100 0.058 0.000 1.034 25 G HN 0.085 nan 8.290 nan 0.000 0.512 26 E N -0.629 119.604 120.200 0.055 0.000 2.400 26 E HA -0.009 4.342 4.350 0.001 0.000 0.195 26 E C 1.371 178.019 176.600 0.079 0.000 1.012 26 E CA 0.342 56.776 56.400 0.057 0.000 0.875 26 E CB 0.340 30.070 29.700 0.049 0.000 0.859 26 E HN 0.645 nan 8.360 nan 0.000 0.498 27 R N 0.792 121.349 120.500 0.095 0.000 2.795 27 R HA 0.269 4.609 4.340 0.001 0.000 0.320 27 R C -0.083 176.316 176.300 0.166 0.000 1.223 27 R CA -0.415 55.768 56.100 0.139 0.000 1.305 27 R CB 0.325 30.706 30.300 0.136 0.000 1.318 27 R HN -0.243 nan 8.270 nan 0.000 0.636 28 Q N 0.896 120.783 119.800 0.144 0.000 2.327 28 Q HA 0.311 4.652 4.340 0.001 0.000 0.254 28 Q C -0.438 175.667 176.000 0.175 0.000 0.952 28 Q CA 0.137 56.025 55.803 0.142 0.000 0.884 28 Q CB 1.932 30.729 28.738 0.097 0.000 1.224 28 Q HN 0.334 nan 8.270 nan 0.000 0.422 29 S N 2.599 118.402 115.700 0.172 0.000 2.566 29 S HA 0.646 5.116 4.470 0.001 0.000 0.298 29 S C -2.290 172.309 174.600 -0.002 0.000 1.083 29 S CA -1.133 57.132 58.200 0.109 0.000 0.978 29 S CB 2.003 65.323 63.200 0.200 0.000 1.073 29 S HN 0.444 nan 8.310 nan 0.000 0.491 30 P HA 0.480 nan 4.420 nan 0.000 0.289 30 P C -0.939 176.215 177.300 -0.244 0.000 1.299 30 P CA -0.394 62.421 63.100 -0.476 0.000 0.766 30 P CB 0.462 31.705 31.700 -0.762 0.000 1.226 31 V N -4.654 115.100 119.914 -0.267 0.000 3.159 31 V HA 0.551 4.671 4.120 0.001 0.000 0.308 31 V C -0.895 175.112 176.094 -0.144 0.000 1.190 31 V CA -1.101 61.079 62.300 -0.201 0.000 1.037 31 V CB 1.461 33.079 31.823 -0.342 0.000 1.060 31 V HN 0.432 nan 8.190 nan 0.000 0.437 32 D N 1.032 121.351 120.400 -0.136 0.000 2.308 32 D HA 0.440 5.081 4.640 0.001 0.000 0.251 32 D C -0.343 175.849 176.300 -0.180 0.000 1.127 32 D CA -0.106 53.824 54.000 -0.117 0.000 0.876 32 D CB 0.909 41.651 40.800 -0.097 0.000 1.176 32 D HN 0.657 nan 8.370 nan 0.000 0.446 33 I N 3.148 123.586 120.570 -0.219 0.000 2.304 33 I HA 0.147 4.317 4.170 0.001 0.000 0.291 33 I C -0.084 175.834 176.117 -0.330 0.000 1.018 33 I CA -0.635 60.439 61.300 -0.377 0.000 1.260 33 I CB 1.151 38.760 38.000 -0.651 0.000 1.390 33 I HN 0.362 nan 8.210 nan 0.000 0.475 34 D N 5.058 125.306 120.400 -0.254 0.000 2.396 34 D HA 0.065 4.706 4.640 0.001 0.000 0.225 34 D C 1.304 177.505 176.300 -0.165 0.000 1.121 34 D CA -0.406 53.505 54.000 -0.148 0.000 0.853 34 D CB 1.295 42.051 40.800 -0.074 0.000 1.043 34 D HN 0.653 nan 8.370 nan 0.000 0.500 35 T N 0.991 115.423 114.554 -0.202 0.000 3.051 35 T HA -0.131 4.220 4.350 0.001 0.000 0.269 35 T C 1.272 175.859 174.700 -0.188 0.000 1.127 35 T CA 0.944 62.939 62.100 -0.174 0.000 1.107 35 T CB -0.228 68.554 68.868 -0.144 0.000 0.898 35 T HN 0.459 nan 8.240 nan 0.000 0.517 36 H N 0.183 119.266 119.070 0.022 0.000 2.520 36 H HA 0.191 4.748 4.556 0.001 0.000 0.279 36 H C 2.017 177.352 175.328 0.012 0.000 0.990 36 H CA 1.236 57.298 56.048 0.023 0.000 1.288 36 H CB 0.003 29.772 29.762 0.012 0.000 1.446 36 H HN 0.386 nan 8.280 nan 0.000 0.538 37 T N 0.684 115.289 114.554 0.085 0.000 3.057 37 T HA 0.220 4.571 4.350 0.001 0.000 0.254 37 T C 1.002 175.716 174.700 0.023 0.000 1.094 37 T CA 0.182 62.306 62.100 0.041 0.000 1.088 37 T CB -0.105 68.775 68.868 0.019 0.000 0.934 37 T HN 0.298 nan 8.240 nan 0.000 0.497 38 A N 2.151 124.980 122.820 0.015 0.000 2.488 38 A HA 0.372 4.692 4.320 0.001 0.000 0.249 38 A C 0.430 178.045 177.584 0.052 0.000 1.083 38 A CA -0.029 52.033 52.037 0.041 0.000 0.768 38 A CB 0.215 19.269 19.000 0.089 0.000 1.017 38 A HN 0.000 nan 8.150 nan 0.000 0.496 39 K N 2.423 122.852 120.400 0.049 0.000 2.234 39 K HA 0.170 4.491 4.320 0.001 0.000 0.277 39 K C -1.129 175.481 176.600 0.018 0.000 1.038 39 K CA -0.407 55.903 56.287 0.038 0.000 0.888 39 K CB 0.679 33.193 32.500 0.024 0.000 1.091 39 K HN 0.667 nan 8.250 nan 0.000 0.467 40 Y N 3.611 123.849 120.300 -0.104 0.000 2.569 40 Y HA 0.027 4.577 4.550 0.001 0.000 0.332 40 Y C -0.226 175.616 175.900 -0.097 0.000 1.120 40 Y CA -0.123 57.880 58.100 -0.161 0.000 1.416 40 Y CB 0.385 38.744 38.460 -0.168 0.000 1.210 40 Y HN 0.437 nan 8.280 nan 0.000 0.528 41 D N 9.114 129.137 120.400 -0.627 0.000 2.441 41 D HA 0.275 4.916 4.640 0.001 0.000 0.231 41 D C -2.268 173.590 176.300 -0.737 0.000 1.073 41 D CA -2.433 51.265 54.000 -0.504 0.000 0.850 41 D CB 1.942 42.604 40.800 -0.230 0.000 1.062 41 D HN 0.358 nan 8.370 nan 0.000 0.524 42 P HA -0.007 nan 4.420 nan 0.000 0.241 42 P C 0.965 178.132 177.300 -0.221 0.000 1.191 42 P CA 0.347 63.146 63.100 -0.502 0.000 0.771 42 P CB 0.180 31.722 31.700 -0.265 0.000 0.929 43 S N -1.346 114.242 115.700 -0.188 0.000 2.593 43 S HA 0.100 4.571 4.470 0.001 0.000 0.217 43 S C 0.663 175.218 174.600 -0.074 0.000 0.966 43 S CA -0.323 57.819 58.200 -0.096 0.000 0.914 43 S CB -0.941 62.216 63.200 -0.071 0.000 0.776 43 S HN 0.021 nan 8.310 nan 0.000 0.523 44 L N 2.381 123.537 121.223 -0.112 0.000 2.331 44 L HA 0.358 4.698 4.340 0.001 0.000 0.278 44 L C 0.151 177.023 176.870 0.003 0.000 1.106 44 L CA -0.397 54.421 54.840 -0.036 0.000 0.824 44 L CB 0.950 42.969 42.059 -0.066 0.000 1.142 44 L HN 0.179 nan 8.230 nan 0.000 0.443 45 K N 4.369 124.802 120.400 0.055 0.000 2.087 45 K HA 0.404 4.725 4.320 0.001 0.000 0.255 45 K C -2.334 174.337 176.600 0.118 0.000 0.988 45 K CA -1.664 54.655 56.287 0.053 0.000 0.915 45 K CB 0.349 32.863 32.500 0.024 0.000 1.043 45 K HN 0.296 nan 8.250 nan 0.000 0.457 46 P HA 0.021 nan 4.420 nan 0.000 0.271 46 P C -0.435 176.898 177.300 0.055 0.000 1.218 46 P CA -0.102 63.061 63.100 0.104 0.000 0.780 46 P CB 0.471 32.197 31.700 0.044 0.000 0.901 47 L N 1.257 122.506 121.223 0.042 0.000 2.452 47 L HA 0.193 4.534 4.340 0.001 0.000 0.267 47 L C 0.934 177.738 176.870 -0.111 0.000 1.188 47 L CA 0.392 55.161 54.840 -0.118 0.000 0.821 47 L CB 0.471 42.409 42.059 -0.202 0.000 1.102 47 L HN 0.388 nan 8.230 nan 0.000 0.470 48 S N 1.590 117.200 115.700 -0.151 0.000 2.707 48 S HA 0.494 4.964 4.470 0.001 0.000 0.312 48 S C -0.843 173.639 174.600 -0.197 0.000 1.116 48 S CA -0.576 57.541 58.200 -0.138 0.000 1.078 48 S CB 0.997 64.137 63.200 -0.099 0.000 0.997 48 S HN 0.252 nan 8.310 nan 0.000 0.477 49 V N 5.019 124.788 119.914 -0.241 0.000 2.334 49 V HA 0.480 4.601 4.120 0.001 0.000 0.281 49 V C -0.373 175.538 176.094 -0.305 0.000 1.016 49 V CA -0.585 61.473 62.300 -0.404 0.000 0.832 49 V CB 1.502 32.973 31.823 -0.586 0.000 0.999 49 V HN 0.876 nan 8.190 nan 0.000 0.439 50 S N 5.411 121.003 115.700 -0.181 0.000 2.577 50 S HA 0.489 4.960 4.470 0.001 0.000 0.294 50 S C -0.333 174.373 174.600 0.177 0.000 1.161 50 S CA -0.476 57.710 58.200 -0.023 0.000 1.143 50 S CB 0.417 63.621 63.200 0.006 0.000 0.991 50 S HN 0.633 nan 8.310 nan 0.000 0.475 51 Y N 1.885 122.173 120.300 -0.021 0.000 2.531 51 Y HA 0.126 4.678 4.550 0.003 0.000 0.249 51 Y C 1.525 177.425 175.900 -0.000 0.000 1.168 51 Y CA -1.426 56.662 58.100 -0.020 0.000 1.226 51 Y CB -0.186 38.257 38.460 -0.029 0.000 1.177 51 Y HN 0.581 nan 8.280 nan 0.000 0.527 52 D N -0.670 119.816 120.400 0.143 0.000 2.218 52 D HA -0.162 4.479 4.640 0.001 0.000 0.204 52 D C 0.899 177.243 176.300 0.073 0.000 0.976 52 D CA 1.033 55.083 54.000 0.084 0.000 0.853 52 D CB 0.030 40.859 40.800 0.049 0.000 0.939 52 D HN 0.248 nan 8.370 nan 0.000 0.481 53 Q N 0.194 120.041 119.800 0.079 0.000 2.188 53 Q HA 0.377 4.718 4.340 0.001 0.000 0.212 53 Q C 0.225 176.278 176.000 0.088 0.000 0.846 53 Q CA -0.284 55.560 55.803 0.068 0.000 0.989 53 Q CB 0.871 29.642 28.738 0.054 0.000 1.114 53 Q HN 0.304 nan 8.270 nan 0.000 0.488 54 A N 1.095 123.978 122.820 0.104 0.000 2.555 54 A HA 0.217 4.537 4.320 0.001 0.000 0.233 54 A C 0.092 177.824 177.584 0.247 0.000 1.060 54 A CA 0.683 52.816 52.037 0.161 0.000 0.759 54 A CB 0.250 19.323 19.000 0.121 0.000 0.995 54 A HN 0.111 nan 8.150 nan 0.000 0.506 55 T N 2.280 117.056 114.554 0.370 0.000 3.077 55 T HA 0.418 4.769 4.350 0.001 0.000 0.359 55 T C -0.051 174.697 174.700 0.081 0.000 1.108 55 T CA -0.072 62.146 62.100 0.197 0.000 1.170 55 T CB 0.389 69.331 68.868 0.124 0.000 1.045 55 T HN 0.927 nan 8.240 nan 0.000 0.505 56 S N 2.881 118.456 115.700 -0.209 0.000 2.592 56 S HA 0.581 5.051 4.470 0.001 0.000 0.271 56 S C 0.945 175.381 174.600 -0.274 0.000 1.326 56 S CA -0.877 56.901 58.200 -0.703 0.000 1.024 56 S CB 1.194 63.983 63.200 -0.684 0.000 0.921 56 S HN 0.541 nan 8.310 nan 0.000 0.527 57 L N 0.163 121.242 121.223 -0.241 0.000 2.614 57 L HA 0.464 4.804 4.340 0.001 0.000 0.185 57 L C 1.257 178.099 176.870 -0.047 0.000 1.098 57 L CA 0.117 54.894 54.840 -0.104 0.000 0.852 57 L CB 0.096 42.114 42.059 -0.070 0.000 1.213 57 L HN 0.594 nan 8.230 nan 0.000 0.491 58 R N -0.225 120.241 120.500 -0.056 0.000 2.774 58 R HA 0.582 4.922 4.340 0.001 0.000 0.272 58 R C -1.783 174.465 176.300 -0.086 0.000 1.000 58 R CA -0.606 55.480 56.100 -0.024 0.000 0.906 58 R CB 3.104 33.372 30.300 -0.053 0.000 1.227 58 R HN -0.028 nan 8.270 nan 0.000 0.468 59 I N 3.491 123.990 120.570 -0.117 0.000 2.465 59 I HA 0.462 4.633 4.170 0.001 0.000 0.291 59 I C -1.741 174.284 176.117 -0.153 0.000 1.014 59 I CA -1.018 60.132 61.300 -0.249 0.000 1.093 59 I CB 1.640 39.317 38.000 -0.539 0.000 1.267 59 I HN 0.516 nan 8.210 nan 0.000 0.431 60 L N 7.829 128.987 121.223 -0.109 0.000 2.422 60 L HA 0.560 4.901 4.340 0.001 0.000 0.264 60 L C -1.452 175.395 176.870 -0.038 0.000 0.984 60 L CA -0.331 54.462 54.840 -0.078 0.000 0.819 60 L CB 1.874 43.885 42.059 -0.079 0.000 1.330 60 L HN 0.629 nan 8.230 nan 0.000 0.410 61 N N 2.345 121.019 118.700 -0.043 0.000 2.426 61 N HA 0.233 4.974 4.740 0.001 0.000 0.257 61 N C -0.258 175.218 175.510 -0.057 0.000 1.002 61 N CA -0.237 52.801 53.050 -0.020 0.000 0.942 61 N CB 0.871 39.348 38.487 -0.017 0.000 1.112 61 N HN 0.794 nan 8.380 nan 0.000 0.499 62 N N 3.082 121.712 118.700 -0.116 0.000 2.236 62 N HA 0.169 4.909 4.740 0.001 0.000 0.196 62 N C 0.995 176.418 175.510 -0.145 0.000 1.114 62 N CA 0.438 53.386 53.050 -0.169 0.000 0.859 62 N CB 0.134 38.460 38.487 -0.269 0.000 0.982 62 N HN 0.676 nan 8.380 nan 0.000 0.493 63 G N 0.404 109.167 108.800 -0.062 0.000 2.194 63 G HA2 -0.306 3.655 3.960 0.001 0.000 0.236 63 G HA3 -0.306 3.655 3.960 0.001 0.000 0.236 63 G C 0.663 175.705 174.900 0.237 0.000 0.987 63 G CA 0.527 45.673 45.100 0.076 0.000 0.635 63 G HN 0.717 nan 8.290 nan 0.000 0.520 64 H N -1.560 117.629 119.070 0.197 0.000 3.266 64 H HA 0.725 5.294 4.556 0.021 0.000 0.246 64 H C 0.866 176.344 175.328 0.250 0.000 0.998 64 H CA 1.003 57.254 56.048 0.338 0.000 1.152 64 H CB 0.318 30.262 29.762 0.304 0.000 1.466 64 H HN 1.357 nan 8.280 nan 0.000 0.481 65 A N 1.177 123.986 122.820 -0.019 0.000 2.588 65 A HA 0.508 4.829 4.320 0.001 0.000 0.309 65 A C -1.969 175.650 177.584 0.059 0.000 1.173 65 A CA -0.534 51.522 52.037 0.032 0.000 0.631 65 A CB 0.544 19.520 19.000 -0.039 0.000 1.364 65 A HN 0.249 nan 8.150 nan 0.000 0.526 66 F N 0.398 120.376 119.950 0.048 0.000 2.493 66 F HA 0.738 5.254 4.527 -0.019 0.000 0.329 66 F C -0.673 175.100 175.800 -0.045 0.000 1.126 66 F CA -0.834 57.128 58.000 -0.063 0.000 0.937 66 F CB 1.082 39.998 39.000 -0.140 0.000 1.146 66 F HN 0.482 nan 8.300 nan 0.000 0.442 67 N N 2.596 121.274 118.700 -0.037 0.000 2.399 67 N HA 0.579 5.320 4.740 0.001 0.000 0.295 67 N C -1.562 173.827 175.510 -0.203 0.000 1.048 67 N CA -1.092 51.882 53.050 -0.127 0.000 0.886 67 N CB 2.701 41.121 38.487 -0.113 0.000 1.185 67 N HN 0.434 nan 8.380 nan 0.000 0.487 68 V N 2.160 121.812 119.914 -0.435 0.000 2.350 68 V HA 0.184 4.305 4.120 0.001 0.000 0.276 68 V C -0.087 175.783 176.094 -0.374 0.000 1.028 68 V CA -0.460 61.494 62.300 -0.576 0.000 0.860 68 V CB 0.805 32.002 31.823 -1.043 0.000 0.990 68 V HN 0.666 nan 8.190 nan 0.000 0.453 69 E N 4.065 124.114 120.200 -0.251 0.000 2.231 69 E HA 0.628 4.979 4.350 0.001 0.000 0.277 69 E C -1.299 175.176 176.600 -0.208 0.000 0.999 69 E CA -0.344 55.991 56.400 -0.108 0.000 0.827 69 E CB 1.728 31.376 29.700 -0.086 0.000 1.101 69 E HN 0.495 nan 8.360 nan 0.000 0.393 70 F N 0.557 120.492 119.950 -0.025 0.000 2.579 70 F HA 0.188 4.716 4.527 0.001 0.000 0.324 70 F C 0.116 175.934 175.800 0.029 0.000 1.058 70 F CA -1.077 56.929 58.000 0.010 0.000 0.944 70 F CB 1.433 40.431 39.000 -0.003 0.000 1.245 70 F HN 0.317 nan 8.300 nan 0.000 0.477 71 D N 1.404 121.943 120.400 0.233 0.000 2.339 71 D HA 0.103 4.744 4.640 0.001 0.000 0.256 71 D C -0.258 176.157 176.300 0.191 0.000 1.214 71 D CA -0.183 53.915 54.000 0.163 0.000 0.877 71 D CB 0.471 41.341 40.800 0.116 0.000 1.111 71 D HN 0.506 nan 8.370 nan 0.000 0.478 72 D N 1.345 121.873 120.400 0.212 0.000 2.755 72 D HA -0.023 4.617 4.640 0.001 0.000 0.257 72 D C 0.733 177.191 176.300 0.264 0.000 1.291 72 D CA -0.272 53.876 54.000 0.247 0.000 0.836 72 D CB -0.270 40.786 40.800 0.427 0.000 1.059 72 D HN 0.202 nan 8.370 nan 0.000 0.486 73 S N -0.861 114.946 115.700 0.178 0.000 2.496 73 S HA 0.025 4.496 4.470 0.001 0.000 0.224 73 S C 0.679 175.352 174.600 0.121 0.000 0.996 73 S CA 0.160 58.452 58.200 0.155 0.000 0.927 73 S CB -0.033 63.232 63.200 0.108 0.000 0.774 73 S HN 0.347 nan 8.310 nan 0.000 0.524 74 Q N -0.306 119.549 119.800 0.091 0.000 2.626 74 Q HA 0.373 4.714 4.340 0.001 0.000 0.300 74 Q C -1.854 174.153 176.000 0.011 0.000 0.988 74 Q CA -0.976 54.855 55.803 0.047 0.000 0.761 74 Q CB 0.689 29.452 28.738 0.042 0.000 1.494 74 Q HN -0.043 nan 8.270 nan 0.000 0.439 75 D N 1.124 121.518 120.400 -0.012 0.000 2.767 75 D HA 0.070 4.710 4.640 0.001 0.000 0.231 75 D C 0.168 176.468 176.300 -0.000 0.000 1.105 75 D CA 0.518 54.498 54.000 -0.032 0.000 1.024 75 D CB 0.234 41.010 40.800 -0.041 0.000 1.123 75 D HN 0.305 nan 8.370 nan 0.000 0.470 76 K N 0.176 120.585 120.400 0.015 0.000 2.044 76 K HA 0.170 4.491 4.320 0.001 0.000 0.204 76 K C 0.716 177.344 176.600 0.045 0.000 1.045 76 K CA 0.538 56.848 56.287 0.038 0.000 0.951 76 K CB 0.465 33.002 32.500 0.061 0.000 0.738 76 K HN 0.116 nan 8.250 nan 0.000 0.443 77 A N 1.567 124.399 122.820 0.020 0.000 2.310 77 A HA 0.496 4.816 4.320 0.001 0.000 0.304 77 A C -0.708 176.947 177.584 0.119 0.000 1.231 77 A CA -0.668 51.397 52.037 0.047 0.000 0.799 77 A CB 0.725 19.569 19.000 -0.260 0.000 1.162 77 A HN 0.052 nan 8.150 nan 0.000 0.486 78 V N 0.900 120.941 119.914 0.212 0.000 3.040 78 V HA 0.915 5.036 4.120 0.001 0.000 0.312 78 V C -1.183 174.984 176.094 0.123 0.000 1.115 78 V CA -0.994 61.404 62.300 0.163 0.000 0.998 78 V CB 1.733 33.577 31.823 0.035 0.000 1.042 78 V HN 0.997 nan 8.190 nan 0.000 0.433 79 L N 3.444 124.685 121.223 0.030 0.000 2.365 79 L HA 0.910 5.250 4.340 0.001 0.000 0.273 79 L C -0.320 176.469 176.870 -0.135 0.000 1.000 79 L CA 0.039 54.766 54.840 -0.187 0.000 0.819 79 L CB 1.539 43.256 42.059 -0.571 0.000 1.284 79 L HN 1.124 nan 8.230 nan 0.000 0.418 80 K N 2.812 123.123 120.400 -0.149 0.000 2.428 80 K HA 0.924 5.244 4.320 0.001 0.000 0.279 80 K C -0.073 176.451 176.600 -0.126 0.000 1.041 80 K CA -0.591 55.641 56.287 -0.093 0.000 0.887 80 K CB 0.742 33.224 32.500 -0.031 0.000 1.535 80 K HN 1.011 nan 8.250 nan 0.000 0.417 81 G N -0.456 108.293 108.800 -0.085 0.000 2.525 81 G HA2 0.142 4.103 3.960 0.001 0.000 0.248 81 G HA3 0.142 4.103 3.960 0.001 0.000 0.248 81 G C 0.635 175.473 174.900 -0.103 0.000 1.238 81 G CA 0.579 45.636 45.100 -0.072 0.000 0.926 81 G HN 1.848 nan 8.290 nan 0.000 0.574 82 G N -0.545 108.216 108.800 -0.065 0.000 2.596 82 G HA2 -0.041 3.920 3.960 0.001 0.000 0.295 82 G HA3 -0.041 3.920 3.960 0.001 0.000 0.295 82 G C -0.411 174.492 174.900 0.005 0.000 1.240 82 G CA 1.803 46.871 45.100 -0.054 0.000 0.985 82 G HN 1.572 nan 8.290 nan 0.000 0.555 83 P HA 0.270 nan 4.420 nan 0.000 0.255 83 P C 0.661 177.930 177.300 -0.051 0.000 1.248 83 P CA 0.214 63.310 63.100 -0.008 0.000 0.807 83 P CB 0.046 31.754 31.700 0.013 0.000 1.150 84 L N 1.031 122.192 121.223 -0.103 0.000 2.375 84 L HA 0.318 4.659 4.340 0.001 0.000 0.271 84 L C 0.253 177.144 176.870 0.035 0.000 1.107 84 L CA -0.384 54.417 54.840 -0.065 0.000 0.806 84 L CB 0.504 42.434 42.059 -0.216 0.000 1.146 84 L HN -0.174 nan 8.230 nan 0.000 0.447 85 D N 2.922 123.390 120.400 0.113 0.000 2.381 85 D HA 0.569 5.210 4.640 0.001 0.000 0.235 85 D C 0.349 176.706 176.300 0.094 0.000 1.068 85 D CA 0.010 54.055 54.000 0.075 0.000 0.832 85 D CB 1.928 42.752 40.800 0.039 0.000 1.101 85 D HN 0.775 nan 8.370 nan 0.000 0.515 86 G N 1.837 110.662 108.800 0.041 0.000 2.498 86 G HA2 -0.097 3.863 3.960 0.001 0.000 0.651 86 G HA3 -0.097 3.863 3.960 0.001 0.000 0.651 86 G C -0.756 174.157 174.900 0.020 0.000 1.284 86 G CA -0.986 44.093 45.100 -0.036 0.000 0.950 86 G HN 0.424 nan 8.290 nan 0.000 0.511 87 T N 0.834 115.326 114.554 -0.103 0.000 2.794 87 T HA 0.637 4.987 4.350 0.001 0.000 0.280 87 T C -1.108 173.479 174.700 -0.189 0.000 0.987 87 T CA 0.055 62.113 62.100 -0.070 0.000 0.993 87 T CB 1.070 69.872 68.868 -0.110 0.000 0.939 87 T HN 0.489 nan 8.240 nan 0.000 0.449 88 Y N 1.671 121.872 120.300 -0.164 0.000 2.350 88 Y HA 0.468 5.017 4.550 -0.000 0.000 0.338 88 Y C 0.743 176.557 175.900 -0.143 0.000 0.961 88 Y CA -1.108 56.890 58.100 -0.170 0.000 1.100 88 Y CB 1.265 39.648 38.460 -0.127 0.000 1.179 88 Y HN 0.343 nan 8.280 nan 0.000 0.454 89 R N 2.704 123.056 120.500 -0.247 0.000 2.297 89 R HA 0.351 4.691 4.340 0.001 0.000 0.308 89 R C -0.869 175.340 176.300 -0.152 0.000 1.029 89 R CA -1.108 54.816 56.100 -0.294 0.000 0.929 89 R CB 1.130 30.996 30.300 -0.724 0.000 1.046 89 R HN 0.569 nan 8.270 nan 0.000 0.461 90 L N 4.636 125.782 121.223 -0.128 0.000 2.462 90 L HA 0.060 4.401 4.340 0.001 0.000 0.272 90 L C 0.612 177.400 176.870 -0.138 0.000 1.166 90 L CA 0.825 55.410 54.840 -0.425 0.000 0.880 90 L CB 0.408 42.050 42.059 -0.696 0.000 1.142 90 L HN 0.799 nan 8.230 nan 0.000 0.473 91 I N 2.724 123.311 120.570 0.030 0.000 2.947 91 I HA 0.135 4.305 4.170 0.001 0.000 0.263 91 I C 0.015 176.225 176.117 0.155 0.000 1.130 91 I CA 0.235 61.650 61.300 0.191 0.000 1.448 91 I CB 0.260 38.452 38.000 0.318 0.000 1.222 91 I HN 0.916 nan 8.210 nan 0.000 0.453 92 Q N 0.186 120.050 119.800 0.106 0.000 2.630 92 Q HA 0.423 4.764 4.340 0.001 0.000 0.295 92 Q C -1.220 174.885 176.000 0.175 0.000 0.944 92 Q CA -0.793 55.093 55.803 0.138 0.000 0.766 92 Q CB 1.505 30.270 28.738 0.045 0.000 1.471 92 Q HN 0.175 nan 8.270 nan 0.000 0.416 93 F N -1.050 118.982 119.950 0.137 0.000 2.588 93 F HA 0.909 5.441 4.527 0.008 0.000 0.310 93 F C -1.039 174.736 175.800 -0.042 0.000 1.082 93 F CA -0.579 57.414 58.000 -0.013 0.000 0.929 93 F CB 1.935 40.886 39.000 -0.081 0.000 1.254 93 F HN 0.876 nan 8.300 nan 0.000 0.455 94 H N 0.025 119.131 119.070 0.061 0.000 2.933 94 H HA 0.638 5.198 4.556 0.007 0.000 0.310 94 H C -2.262 172.878 175.328 -0.313 0.000 1.351 94 H CA -1.304 54.635 56.048 -0.182 0.000 1.137 94 H CB 1.665 31.328 29.762 -0.165 0.000 1.853 94 H HN 0.664 nan 8.280 nan 0.000 0.539 95 F N -0.190 119.657 119.950 -0.171 0.000 2.611 95 F HA 0.482 5.005 4.527 -0.006 0.000 0.324 95 F C 0.198 175.967 175.800 -0.052 0.000 1.061 95 F CA -0.654 57.350 58.000 0.007 0.000 0.954 95 F CB 1.939 41.064 39.000 0.208 0.000 1.301 95 F HN 0.395 nan 8.300 nan 0.000 0.482 96 H N 0.289 119.676 119.070 0.528 0.000 2.600 96 H HA 0.368 4.927 4.556 0.006 0.000 0.357 96 H C -1.460 174.174 175.328 0.510 0.000 1.106 96 H CA -0.826 55.417 56.048 0.324 0.000 1.193 96 H CB 2.155 32.077 29.762 0.266 0.000 1.594 96 H HN 0.808 nan 8.280 nan 0.000 0.526 97 W N 1.580 123.148 121.300 0.446 0.000 3.025 97 W HA 0.655 5.304 4.660 -0.018 0.000 0.343 97 W C -0.913 175.843 176.519 0.396 0.000 1.246 97 W CA -1.311 56.257 57.345 0.372 0.000 1.178 97 W CB 0.430 30.121 29.460 0.385 0.000 1.463 97 W HN 0.685 nan 8.180 nan 0.000 0.578 98 G N -0.132 108.967 108.800 0.500 0.000 2.601 98 G HA2 0.431 4.392 3.960 0.001 0.000 0.317 98 G HA3 0.431 4.392 3.960 0.001 0.000 0.317 98 G C 0.238 175.385 174.900 0.411 0.000 1.246 98 G CA -0.431 44.918 45.100 0.414 0.000 1.012 98 G HN 0.905 nan 8.290 nan 0.000 0.494 99 S N -1.374 114.520 115.700 0.322 0.000 2.496 99 S HA 0.241 4.712 4.470 0.001 0.000 0.224 99 S C 0.630 175.343 174.600 0.187 0.000 0.996 99 S CA 0.215 58.564 58.200 0.248 0.000 0.927 99 S CB -0.332 62.989 63.200 0.202 0.000 0.774 99 S HN 0.324 nan 8.310 nan 0.000 0.524 100 L N 0.298 121.624 121.223 0.171 0.000 2.359 100 L HA 0.512 4.852 4.340 0.001 0.000 0.256 100 L C -0.117 176.809 176.870 0.093 0.000 1.026 100 L CA -0.892 54.015 54.840 0.112 0.000 0.828 100 L CB 1.221 43.333 42.059 0.089 0.000 1.406 100 L HN -0.254 nan 8.230 nan 0.000 0.413 101 D N 1.013 121.447 120.400 0.055 0.000 2.309 101 D HA -0.072 4.569 4.640 0.001 0.000 0.212 101 D C 1.699 178.004 176.300 0.007 0.000 0.968 101 D CA 1.288 55.307 54.000 0.033 0.000 0.882 101 D CB 0.119 40.927 40.800 0.014 0.000 0.918 101 D HN 0.798 nan 8.370 nan 0.000 0.503 102 G N -0.365 108.434 108.800 -0.001 0.000 2.985 102 G HA2 0.023 3.984 3.960 0.001 0.000 0.209 102 G HA3 0.023 3.984 3.960 0.001 0.000 0.209 102 G C 0.397 175.245 174.900 -0.086 0.000 1.165 102 G CA -0.032 45.041 45.100 -0.045 0.000 0.776 102 G HN 0.367 nan 8.290 nan 0.000 0.541 103 Q N -3.619 116.136 119.800 -0.075 0.000 2.630 103 Q HA 0.593 4.934 4.340 0.001 0.000 0.295 103 Q C 0.087 175.963 176.000 -0.206 0.000 0.944 103 Q CA -0.505 55.157 55.803 -0.235 0.000 0.766 103 Q CB 1.348 29.968 28.738 -0.196 0.000 1.471 103 Q HN 0.399 nan 8.270 nan 0.000 0.416 104 G N 0.489 108.940 108.800 -0.582 0.000 3.345 104 G HA2 -0.162 3.798 3.960 0.001 0.000 0.199 104 G HA3 -0.162 3.798 3.960 0.001 0.000 0.199 104 G C 0.062 174.882 174.900 -0.133 0.000 1.057 104 G CA 0.055 45.010 45.100 -0.242 0.000 0.865 104 G HN 1.189 nan 8.290 nan 0.000 0.449 105 S N 0.512 116.161 115.700 -0.084 0.000 2.585 105 S HA 0.586 5.057 4.470 0.001 0.000 0.273 105 S C 0.811 175.423 174.600 0.021 0.000 1.339 105 S CA 0.681 58.974 58.200 0.155 0.000 1.028 105 S CB 2.167 65.606 63.200 0.399 0.000 0.906 105 S HN 0.381 nan 8.310 nan 0.000 0.528 106 E N 0.767 121.056 120.200 0.148 0.000 2.079 106 E HA 0.042 4.392 4.350 0.001 0.000 0.191 106 E C -0.077 176.474 176.600 -0.082 0.000 0.961 106 E CA 0.415 56.839 56.400 0.041 0.000 0.823 106 E CB -0.141 29.535 29.700 -0.041 0.000 0.789 106 E HN 0.784 nan 8.360 nan 0.000 0.459 107 H N 0.467 119.628 119.070 0.152 0.000 2.679 107 H HA 0.133 4.689 4.556 0.001 0.000 0.369 107 H C -0.003 175.481 175.328 0.260 0.000 1.178 107 H CA 0.524 56.669 56.048 0.162 0.000 1.419 107 H CB 0.921 30.800 29.762 0.195 0.000 1.458 107 H HN 0.022 nan 8.280 nan 0.000 0.605 108 T N -1.219 113.461 114.554 0.211 0.000 2.906 108 T HA 0.576 4.927 4.350 0.001 0.000 0.295 108 T C -0.982 173.697 174.700 -0.035 0.000 1.061 108 T CA -1.031 61.092 62.100 0.038 0.000 1.000 108 T CB 1.170 70.007 68.868 -0.052 0.000 1.103 108 T HN 0.276 nan 8.240 nan 0.000 0.486 109 V N 2.601 122.443 119.914 -0.120 0.000 2.350 109 V HA 0.359 4.480 4.120 0.001 0.000 0.285 109 V C -0.363 175.650 176.094 -0.136 0.000 1.014 109 V CA -0.610 61.590 62.300 -0.166 0.000 0.831 109 V CB 0.644 32.397 31.823 -0.117 0.000 1.000 109 V HN 1.124 nan 8.190 nan 0.000 0.433 110 D N 4.562 124.882 120.400 -0.134 0.000 2.708 110 D HA -0.178 4.463 4.640 0.001 0.000 0.236 110 D C 1.024 177.277 176.300 -0.078 0.000 1.146 110 D CA 0.918 54.871 54.000 -0.078 0.000 0.662 110 D CB -0.444 40.332 40.800 -0.041 0.000 1.059 110 D HN 0.845 nan 8.370 nan 0.000 0.428 111 K N -2.552 117.793 120.400 -0.092 0.000 3.472 111 K HA -0.258 4.062 4.320 0.001 0.000 0.315 111 K C 0.523 177.050 176.600 -0.123 0.000 1.320 111 K CA 1.135 57.368 56.287 -0.091 0.000 0.962 111 K CB -1.211 31.248 32.500 -0.067 0.000 1.251 111 K HN 0.540 nan 8.250 nan 0.000 0.443 112 K N 2.332 122.635 120.400 -0.162 0.000 2.339 112 K HA 0.134 4.455 4.320 0.001 0.000 0.286 112 K C -0.335 176.085 176.600 -0.300 0.000 1.050 112 K CA 0.028 56.166 56.287 -0.250 0.000 0.956 112 K CB 0.541 32.853 32.500 -0.313 0.000 0.990 112 K HN -0.013 nan 8.250 nan 0.000 0.475 113 K N 3.305 123.524 120.400 -0.302 0.000 2.130 113 K HA 0.198 4.518 4.320 0.001 0.000 0.268 113 K C -0.789 175.606 176.600 -0.342 0.000 0.983 113 K CA -0.591 55.537 56.287 -0.265 0.000 0.893 113 K CB 0.878 33.216 32.500 -0.271 0.000 1.066 113 K HN 0.376 nan 8.250 nan 0.000 0.450 114 Y N -0.199 120.007 120.300 -0.158 0.000 2.496 114 Y HA 0.233 4.783 4.550 0.000 0.000 0.325 114 Y C 1.356 177.249 175.900 -0.012 0.000 1.271 114 Y CA -0.223 57.836 58.100 -0.068 0.000 1.368 114 Y CB 1.014 39.484 38.460 0.018 0.000 1.415 114 Y HN 0.722 nan 8.280 nan 0.000 0.527 115 A N 0.413 123.370 122.820 0.228 0.000 2.014 115 A HA 0.432 4.752 4.320 0.001 0.000 0.218 115 A C 0.718 178.439 177.584 0.229 0.000 1.163 115 A CA 1.476 53.605 52.037 0.153 0.000 0.652 115 A CB -0.507 18.556 19.000 0.105 0.000 0.808 115 A HN 0.712 nan 8.150 nan 0.000 0.449 116 A N -1.600 121.405 122.820 0.309 0.000 2.581 116 A HA 0.682 5.003 4.320 0.001 0.000 0.290 116 A C -1.093 176.746 177.584 0.426 0.000 1.119 116 A CA -0.330 51.955 52.037 0.414 0.000 0.670 116 A CB 0.800 20.089 19.000 0.481 0.000 1.280 116 A HN 0.179 nan 8.150 nan 0.000 0.425 117 E N 0.021 120.485 120.200 0.441 0.000 2.287 117 E HA 0.471 4.821 4.350 0.001 0.000 0.274 117 E C -1.969 174.719 176.600 0.147 0.000 0.896 117 E CA -0.635 55.931 56.400 0.277 0.000 0.788 117 E CB 1.703 31.529 29.700 0.210 0.000 1.244 117 E HN 0.709 nan 8.360 nan 0.000 0.408 118 L N 4.756 125.998 121.223 0.032 0.000 2.305 118 L HA 0.398 4.738 4.340 0.001 0.000 0.281 118 L C -1.402 175.369 176.870 -0.165 0.000 1.085 118 L CA 0.079 54.738 54.840 -0.301 0.000 0.813 118 L CB 0.668 42.540 42.059 -0.313 0.000 1.157 118 L HN 0.608 nan 8.230 nan 0.000 0.436 119 H N 5.450 124.374 119.070 -0.243 0.000 2.589 119 H HA 0.458 5.014 4.556 0.000 0.000 0.335 119 H C -0.962 174.294 175.328 -0.120 0.000 1.019 119 H CA -0.882 55.107 56.048 -0.098 0.000 1.213 119 H CB 1.396 31.177 29.762 0.031 0.000 1.472 119 H HN 0.512 nan 8.280 nan 0.000 0.508 120 L N 4.507 125.806 121.223 0.126 0.000 2.259 120 L HA 0.264 4.605 4.340 0.001 0.000 0.288 120 L C -0.444 176.480 176.870 0.091 0.000 1.051 120 L CA -0.827 54.078 54.840 0.107 0.000 0.824 120 L CB 0.894 43.050 42.059 0.162 0.000 1.206 120 L HN 0.378 nan 8.230 nan 0.000 0.429 121 V N 2.894 122.825 119.914 0.030 0.000 2.385 121 V HA 0.277 4.397 4.120 0.001 0.000 0.269 121 V C -0.417 175.688 176.094 0.018 0.000 1.043 121 V CA -0.656 61.713 62.300 0.115 0.000 0.906 121 V CB 0.437 32.403 31.823 0.237 0.000 0.995 121 V HN 0.597 nan 8.190 nan 0.000 0.467 122 H N 3.641 122.809 119.070 0.164 0.000 2.572 122 H HA 0.614 5.172 4.556 0.003 0.000 0.359 122 H C -0.630 174.921 175.328 0.373 0.000 1.134 122 H CA -1.036 55.129 56.048 0.195 0.000 1.187 122 H CB 1.318 31.140 29.762 0.099 0.000 1.597 122 H HN 0.803 nan 8.280 nan 0.000 0.524 123 W N 1.803 123.347 121.300 0.407 0.000 2.632 123 W HA 0.424 5.084 4.660 0.000 0.000 0.328 123 W C -0.753 175.810 176.519 0.075 0.000 1.044 123 W CA -0.889 56.617 57.345 0.270 0.000 1.225 123 W CB 1.030 30.646 29.460 0.260 0.000 1.396 123 W HN 0.472 nan 8.180 nan 0.000 0.499 124 N N 3.510 122.252 118.700 0.070 0.000 2.438 124 N HA -0.001 4.739 4.740 0.001 0.000 0.267 124 N C 0.622 176.063 175.510 -0.115 0.000 1.222 124 N CA 0.534 53.257 53.050 -0.544 0.000 0.930 124 N CB 0.891 39.078 38.487 -0.501 0.000 1.083 124 N HN 0.554 nan 8.380 nan 0.000 0.476 128 Y N 1.809 122.157 120.300 0.080 0.000 2.490 128 Y HA 0.320 4.871 4.550 0.001 0.000 0.281 128 Y C 1.910 177.859 175.900 0.080 0.000 1.174 128 Y CA 0.838 58.977 58.100 0.065 0.000 1.295 128 Y CB 0.642 39.114 38.460 0.021 0.000 1.062 128 Y HN 0.469 nan 8.280 nan 0.000 0.522 129 G N 0.615 109.592 108.800 0.295 0.000 2.562 129 G HA2 -0.389 3.572 3.960 0.001 0.000 0.241 129 G HA3 -0.389 3.572 3.960 0.001 0.000 0.241 129 G C 0.002 174.940 174.900 0.064 0.000 1.120 129 G CA 1.001 46.245 45.100 0.240 0.000 0.673 129 G HN 0.536 nan 8.290 nan 0.000 0.519 130 D N -2.083 118.171 120.400 -0.243 0.000 2.579 130 D HA 0.585 5.225 4.640 0.001 0.000 0.257 130 D C 0.612 176.353 176.300 -0.932 0.000 1.176 130 D CA -0.447 53.139 54.000 -0.690 0.000 0.914 130 D CB 0.111 40.725 40.800 -0.310 0.000 1.431 130 D HN 0.193 nan 8.370 nan 0.000 0.454 131 F N 0.949 120.140 119.950 -1.265 0.000 2.134 131 F HA 0.094 4.624 4.527 0.006 0.000 0.299 131 F C 2.149 177.720 175.800 -0.381 0.000 1.097 131 F CA 2.266 59.730 58.000 -0.893 0.000 1.264 131 F CB -0.370 38.196 39.000 -0.724 0.000 1.001 131 F HN 0.513 nan 8.300 nan 0.000 0.479 132 G N 0.311 109.012 108.800 -0.165 0.000 2.448 132 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 132 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 132 G C 1.693 176.467 174.900 -0.210 0.000 1.127 132 G CA 0.697 45.720 45.100 -0.129 0.000 0.766 132 G HN 0.209 nan 8.290 nan 0.000 0.552 133 K N 0.669 120.938 120.400 -0.218 0.000 2.166 133 K HA 0.270 4.590 4.320 0.001 0.000 0.201 133 K C 2.849 179.275 176.600 -0.290 0.000 1.052 133 K CA 0.879 57.056 56.287 -0.183 0.000 0.969 133 K CB -0.758 31.693 32.500 -0.081 0.000 0.761 133 K HN 0.205 nan 8.250 nan 0.000 0.459 134 A N 1.880 124.535 122.820 -0.275 0.000 1.917 134 A HA -0.158 4.162 4.320 0.001 0.000 0.219 134 A C 2.282 179.629 177.584 -0.395 0.000 1.182 134 A CA 2.263 54.135 52.037 -0.275 0.000 0.633 134 A CB -0.999 18.015 19.000 0.024 0.000 0.819 134 A HN 0.159 nan 8.150 nan 0.000 0.448 135 V N -3.112 116.514 119.914 -0.481 0.000 3.078 135 V HA -0.143 3.978 4.120 0.001 0.000 0.265 135 V C 1.647 177.579 176.094 -0.269 0.000 1.122 135 V CA 1.991 64.054 62.300 -0.394 0.000 1.141 135 V CB -0.703 30.862 31.823 -0.429 0.000 0.735 135 V HN 0.505 nan 8.190 nan 0.000 0.498 136 Q N 0.078 119.705 119.800 -0.288 0.000 2.403 136 Q HA 0.214 4.555 4.340 0.001 0.000 0.203 136 Q C 0.312 176.159 176.000 -0.255 0.000 0.932 136 Q CA 0.383 56.051 55.803 -0.225 0.000 0.945 136 Q CB 0.317 28.939 28.738 -0.193 0.000 1.045 136 Q HN 0.724 nan 8.270 nan 0.000 0.511 137 Q N 0.238 119.828 119.800 -0.349 0.000 2.274 137 Q HA 0.236 4.576 4.340 0.001 0.000 0.260 137 Q C -1.745 174.151 176.000 -0.173 0.000 0.974 137 Q CA -1.987 53.600 55.803 -0.359 0.000 0.876 137 Q CB 1.363 29.584 28.738 -0.863 0.000 1.297 137 Q HN -0.078 nan 8.270 nan 0.000 0.446 138 P HA -0.153 nan 4.420 nan 0.000 0.218 138 P C 0.280 177.589 177.300 0.016 0.000 1.148 138 P CA 1.470 64.557 63.100 -0.020 0.000 0.822 138 P CB 0.306 32.009 31.700 0.005 0.000 0.784 139 D N -1.532 118.908 120.400 0.068 0.000 2.559 139 D HA 0.139 4.779 4.640 0.001 0.000 0.234 139 D C 1.612 178.071 176.300 0.264 0.000 1.226 139 D CA -0.407 53.691 54.000 0.163 0.000 0.830 139 D CB -0.958 39.963 40.800 0.201 0.000 1.028 139 D HN 0.035 nan 8.370 nan 0.000 0.492 140 G N 0.411 109.281 108.800 0.117 0.000 2.408 140 G HA2 0.035 3.995 3.960 0.001 0.000 0.217 140 G HA3 0.035 3.995 3.960 0.001 0.000 0.217 140 G C 0.703 175.748 174.900 0.243 0.000 1.150 140 G CA 0.412 45.576 45.100 0.107 0.000 0.776 140 G HN 0.313 nan 8.290 nan 0.000 0.542 141 L N -0.377 120.961 121.223 0.191 0.000 2.354 141 L HA 0.728 5.069 4.340 0.001 0.000 0.264 141 L C -0.620 176.268 176.870 0.030 0.000 1.008 141 L CA -1.146 53.819 54.840 0.208 0.000 0.819 141 L CB 2.462 44.538 42.059 0.029 0.000 1.339 141 L HN 0.042 nan 8.230 nan 0.000 0.420 142 A N 2.135 124.905 122.820 -0.084 0.000 2.319 142 A HA 0.755 5.075 4.320 0.001 0.000 0.310 142 A C -0.949 176.487 177.584 -0.247 0.000 1.152 142 A CA -0.462 51.322 52.037 -0.423 0.000 0.783 142 A CB 1.383 19.853 19.000 -0.884 0.000 1.184 142 A HN 0.360 nan 8.150 nan 0.000 0.474 143 V N 3.428 123.062 119.914 -0.465 0.000 2.448 143 V HA 0.370 4.490 4.120 0.001 0.000 0.295 143 V C -0.514 175.432 176.094 -0.246 0.000 1.025 143 V CA -0.564 61.477 62.300 -0.433 0.000 0.859 143 V CB 1.379 32.579 31.823 -1.039 0.000 0.988 143 V HN 0.805 nan 8.190 nan 0.000 0.431 144 L N 4.656 125.871 121.223 -0.013 0.000 2.265 144 L HA 0.753 5.094 4.340 0.001 0.000 0.288 144 L C 0.678 177.644 176.870 0.160 0.000 1.058 144 L CA 0.507 55.370 54.840 0.038 0.000 0.809 144 L CB 0.923 43.008 42.059 0.044 0.000 1.179 144 L HN 0.762 nan 8.230 nan 0.000 0.429 145 G N 6.452 115.369 108.800 0.195 0.000 2.335 145 G HA2 0.638 4.599 3.960 0.001 0.000 0.316 145 G HA3 0.638 4.599 3.960 0.001 0.000 0.316 145 G C -0.909 173.954 174.900 -0.062 0.000 1.129 145 G CA -0.393 44.847 45.100 0.233 0.000 0.899 145 G HN 0.565 nan 8.290 nan 0.000 0.448 146 I N 1.703 122.225 120.570 -0.079 0.000 2.499 146 I HA 0.315 4.486 4.170 0.001 0.000 0.288 146 I C -0.877 175.161 176.117 -0.130 0.000 1.048 146 I CA -0.716 60.503 61.300 -0.135 0.000 1.062 146 I CB 2.104 40.088 38.000 -0.027 0.000 1.238 146 I HN 0.227 nan 8.210 nan 0.000 0.426 147 F N 5.782 125.706 119.950 -0.043 0.000 2.399 147 F HA 0.416 4.943 4.527 0.000 0.000 0.342 147 F C -0.022 175.723 175.800 -0.092 0.000 1.106 147 F CA -0.374 57.507 58.000 -0.198 0.000 1.196 147 F CB 0.674 39.185 39.000 -0.816 0.000 1.163 147 F HN 0.178 nan 8.300 nan 0.000 0.547 148 L N 3.312 124.680 121.223 0.241 0.000 2.341 148 L HA 0.459 4.799 4.340 0.001 0.000 0.278 148 L C -0.471 176.558 176.870 0.265 0.000 1.005 148 L CA -0.693 54.278 54.840 0.217 0.000 0.818 148 L CB 1.793 43.990 42.059 0.231 0.000 1.259 148 L HN 0.601 nan 8.230 nan 0.000 0.418 149 K N 1.994 122.529 120.400 0.225 0.000 2.267 149 K HA 0.795 5.116 4.320 0.001 0.000 0.246 149 K C -1.145 175.517 176.600 0.103 0.000 0.954 149 K CA -0.929 55.493 56.287 0.225 0.000 0.824 149 K CB 1.931 34.586 32.500 0.259 0.000 1.167 149 K HN 0.153 nan 8.250 nan 0.000 0.431 150 V N 2.072 122.023 119.914 0.062 0.000 2.508 150 V HA 0.462 4.582 4.120 0.001 0.000 0.281 150 V C 0.639 176.745 176.094 0.019 0.000 1.041 150 V CA 0.739 63.049 62.300 0.016 0.000 1.016 150 V CB 0.239 32.060 31.823 -0.004 0.000 0.984 150 V HN 1.089 nan 8.190 nan 0.000 0.478 151 G N 3.419 112.226 108.800 0.012 0.000 3.078 151 G HA2 0.253 4.214 3.960 0.001 0.000 0.131 151 G HA3 0.253 4.214 3.960 0.001 0.000 0.131 151 G C -0.246 174.658 174.900 0.007 0.000 1.219 151 G CA -0.170 44.938 45.100 0.014 0.000 1.319 151 G HN 0.542 nan 8.290 nan 0.000 0.653 152 S N 0.556 116.264 115.700 0.013 0.000 2.584 152 S HA 0.562 5.033 4.470 0.001 0.000 0.270 152 S C 0.722 175.328 174.600 0.011 0.000 1.346 152 S CA 0.244 58.451 58.200 0.012 0.000 1.018 152 S CB 1.076 64.287 63.200 0.018 0.000 0.899 152 S HN 1.143 nan 8.310 nan 0.000 0.542 153 A N 1.770 124.596 122.820 0.010 0.000 2.407 153 A HA 0.445 4.765 4.320 0.001 0.000 0.248 153 A C 0.066 177.668 177.584 0.031 0.000 1.082 153 A CA -0.197 51.847 52.037 0.012 0.000 0.785 153 A CB 0.105 19.113 19.000 0.013 0.000 1.020 153 A HN 0.586 nan 8.150 nan 0.000 0.489 154 K N 2.817 123.243 120.400 0.043 0.000 2.281 154 K HA 0.468 4.789 4.320 0.001 0.000 0.272 154 K C -2.293 174.361 176.600 0.089 0.000 1.048 154 K CA -2.077 54.253 56.287 0.071 0.000 0.898 154 K CB 1.236 33.795 32.500 0.098 0.000 1.128 154 K HN 0.290 nan 8.250 nan 0.000 0.460 155 P HA -0.120 nan 4.420 nan 0.000 0.214 155 P C 0.885 178.261 177.300 0.126 0.000 1.163 155 P CA 1.296 64.446 63.100 0.084 0.000 0.883 155 P CB 0.165 31.900 31.700 0.059 0.000 0.788 156 G N -0.798 108.082 108.800 0.134 0.000 2.586 156 G HA2 -0.184 3.776 3.960 0.001 0.000 0.215 156 G HA3 -0.184 3.776 3.960 0.001 0.000 0.215 156 G C 1.277 176.405 174.900 0.381 0.000 1.128 156 G CA 0.203 45.414 45.100 0.184 0.000 0.774 156 G HN 0.225 nan 8.290 nan 0.000 0.543 157 L N -0.547 120.870 121.223 0.324 0.000 2.416 157 L HA 0.318 4.659 4.340 0.001 0.000 0.216 157 L C 2.476 179.522 176.870 0.293 0.000 1.098 157 L CA 0.981 56.044 54.840 0.372 0.000 0.840 157 L CB -0.049 42.178 42.059 0.280 0.000 0.981 157 L HN 0.136 nan 8.230 nan 0.000 0.462 158 Q N 0.491 120.426 119.800 0.225 0.000 2.077 158 Q HA -0.270 4.070 4.340 0.001 0.000 0.206 158 Q C 2.190 178.305 176.000 0.190 0.000 0.989 158 Q CA 2.126 58.025 55.803 0.161 0.000 0.853 158 Q CB -0.123 28.683 28.738 0.113 0.000 0.907 158 Q HN 0.432 nan 8.270 nan 0.000 0.418 159 K N -1.144 119.430 120.400 0.289 0.000 2.074 159 K HA -0.160 4.160 4.320 0.001 0.000 0.209 159 K C 1.888 178.682 176.600 0.325 0.000 1.048 159 K CA 1.578 58.070 56.287 0.340 0.000 0.926 159 K CB -0.197 32.585 32.500 0.470 0.000 0.713 159 K HN 0.086 nan 8.250 nan 0.000 0.444 160 V N 0.106 120.171 119.914 0.251 0.000 2.358 160 V HA -0.213 3.908 4.120 0.001 0.000 0.246 160 V C 2.146 178.139 176.094 -0.167 0.000 1.047 160 V CA 1.443 63.707 62.300 -0.061 0.000 1.035 160 V CB -0.342 31.481 31.823 0.001 0.000 0.658 160 V HN 0.096 nan 8.190 nan 0.000 0.452 161 V N 0.396 120.290 119.914 -0.033 0.000 2.287 161 V HA -0.281 3.840 4.120 0.001 0.000 0.248 161 V C 2.317 178.349 176.094 -0.103 0.000 1.053 161 V CA 2.334 64.595 62.300 -0.065 0.000 1.027 161 V CB -0.695 31.142 31.823 0.024 0.000 0.646 161 V HN 0.551 nan 8.190 nan 0.000 0.447 162 D N -0.629 119.750 120.400 -0.035 0.000 2.218 162 D HA -0.126 4.515 4.640 0.001 0.000 0.204 162 D C 1.885 178.150 176.300 -0.057 0.000 0.976 162 D CA 1.152 55.138 54.000 -0.024 0.000 0.853 162 D CB -0.133 40.685 40.800 0.030 0.000 0.939 162 D HN 0.362 nan 8.370 nan 0.000 0.481 163 V N 0.499 120.356 119.914 -0.096 0.000 3.541 163 V HA -0.010 4.110 4.120 0.001 0.000 0.267 163 V C 1.984 177.927 176.094 -0.253 0.000 1.213 163 V CA 0.363 62.581 62.300 -0.136 0.000 1.149 163 V CB -0.184 31.572 31.823 -0.111 0.000 0.822 163 V HN 0.135 nan 8.190 nan 0.000 0.462 164 L N -0.614 120.412 121.223 -0.328 0.000 2.131 164 L HA -0.134 4.207 4.340 0.001 0.000 0.210 164 L C 2.323 179.049 176.870 -0.242 0.000 1.092 164 L CA 1.617 56.221 54.840 -0.393 0.000 0.759 164 L CB -0.809 40.940 42.059 -0.517 0.000 0.903 164 L HN 0.275 nan 8.230 nan 0.000 0.435 165 D N 0.102 120.403 120.400 -0.166 0.000 2.190 165 D HA -0.183 4.457 4.640 0.001 0.000 0.200 165 D C 2.371 178.609 176.300 -0.102 0.000 0.992 165 D CA 1.847 55.779 54.000 -0.113 0.000 0.854 165 D CB 0.054 40.807 40.800 -0.078 0.000 0.936 165 D HN 0.386 nan 8.370 nan 0.000 0.462 166 S N 0.155 115.789 115.700 -0.110 0.000 2.522 166 S HA -0.086 4.385 4.470 0.001 0.000 0.227 166 S C 1.526 176.065 174.600 -0.101 0.000 0.986 166 S CA 0.143 58.290 58.200 -0.090 0.000 0.929 166 S CB -0.394 62.762 63.200 -0.074 0.000 0.769 166 S HN 0.443 nan 8.310 nan 0.000 0.529 167 I N -2.691 117.795 120.570 -0.141 0.000 3.326 167 I HA 0.503 4.674 4.170 0.001 0.000 0.336 167 I C 1.077 177.124 176.117 -0.117 0.000 1.543 167 I CA -0.772 60.449 61.300 -0.131 0.000 1.013 167 I CB 0.369 38.268 38.000 -0.168 0.000 1.468 167 I HN -0.061 nan 8.210 nan 0.000 0.515 168 K N 1.711 122.053 120.400 -0.096 0.000 2.044 168 K HA -0.113 4.207 4.320 0.001 0.000 0.210 168 K C 0.866 177.438 176.600 -0.046 0.000 1.049 168 K CA 2.134 58.376 56.287 -0.076 0.000 0.927 168 K CB -0.010 32.456 32.500 -0.058 0.000 0.713 168 K HN 0.722 nan 8.250 nan 0.000 0.443 169 T N -1.617 112.917 114.554 -0.033 0.000 2.950 169 T HA 0.221 4.571 4.350 0.001 0.000 0.288 169 T C -0.477 174.218 174.700 -0.008 0.000 1.035 169 T CA -1.088 61.006 62.100 -0.009 0.000 1.028 169 T CB 1.851 70.717 68.868 -0.003 0.000 1.109 169 T HN 0.061 nan 8.240 nan 0.000 0.514 170 K N 0.155 120.562 120.400 0.011 0.000 2.472 170 K HA 0.303 4.623 4.320 0.001 0.000 0.280 170 K C 1.302 177.898 176.600 -0.005 0.000 1.028 170 K CA 1.144 57.436 56.287 0.010 0.000 1.045 170 K CB -0.566 31.953 32.500 0.032 0.000 0.902 170 K HN 1.140 nan 8.250 nan 0.000 0.478 171 G N 3.395 112.184 108.800 -0.018 0.000 2.234 171 G HA2 -0.222 3.739 3.960 0.001 0.000 0.235 171 G HA3 -0.222 3.739 3.960 0.001 0.000 0.235 171 G C -0.186 174.697 174.900 -0.027 0.000 0.997 171 G CA -0.156 44.932 45.100 -0.020 0.000 0.623 171 G HN 0.598 nan 8.290 nan 0.000 0.514 172 K N 1.359 121.740 120.400 -0.032 0.000 2.237 172 K HA 0.546 4.866 4.320 0.001 0.000 0.270 172 K C 0.283 176.851 176.600 -0.054 0.000 1.015 172 K CA 0.695 56.957 56.287 -0.041 0.000 0.949 172 K CB 1.312 33.784 32.500 -0.047 0.000 0.976 172 K HN 0.662 nan 8.250 nan 0.000 0.472 173 S N -0.234 115.434 115.700 -0.053 0.000 2.579 173 S HA 0.804 5.274 4.470 0.001 0.000 0.272 173 S C -1.338 173.229 174.600 -0.055 0.000 1.141 173 S CA -1.057 57.106 58.200 -0.062 0.000 0.843 173 S CB 2.108 65.276 63.200 -0.053 0.000 1.122 173 S HN 0.665 nan 8.310 nan 0.000 0.468 174 A N 0.834 123.620 122.820 -0.058 0.000 2.539 174 A HA 0.731 5.051 4.320 0.001 0.000 0.296 174 A C -1.274 176.319 177.584 0.014 0.000 1.073 174 A CA -0.782 51.239 52.037 -0.027 0.000 0.700 174 A CB 1.043 20.021 19.000 -0.035 0.000 1.296 174 A HN 0.805 nan 8.150 nan 0.000 0.405 175 D N 0.269 120.688 120.400 0.033 0.000 2.424 175 D HA 0.359 4.999 4.640 0.001 0.000 0.244 175 D C -1.352 175.032 176.300 0.141 0.000 1.134 175 D CA 1.363 55.391 54.000 0.047 0.000 0.881 175 D CB 0.685 41.494 40.800 0.015 0.000 1.191 175 D HN 0.353 nan 8.370 nan 0.000 0.445 176 F N 1.926 121.822 119.950 -0.091 0.000 3.020 176 F HA 0.058 4.592 4.527 0.011 0.000 0.389 176 F C -0.262 175.483 175.800 -0.092 0.000 1.265 176 F CA -0.480 57.462 58.000 -0.096 0.000 1.195 176 F CB 0.448 39.358 39.000 -0.149 0.000 2.250 176 F HN 0.085 nan 8.300 nan 0.000 0.627 177 T N -1.142 113.253 114.554 -0.264 0.000 2.927 177 T HA 0.397 4.747 4.350 0.001 0.000 0.281 177 T C 0.349 174.904 174.700 -0.243 0.000 0.998 177 T CA -0.174 61.802 62.100 -0.207 0.000 1.019 177 T CB 1.393 70.196 68.868 -0.109 0.000 1.061 177 T HN 0.481 nan 8.240 nan 0.000 0.518 178 N N -1.609 117.010 118.700 -0.135 0.000 2.741 178 N HA -0.184 4.557 4.740 0.001 0.000 0.250 178 N C -0.983 174.475 175.510 -0.088 0.000 1.115 178 N CA 0.538 53.533 53.050 -0.092 0.000 0.724 178 N CB -2.017 36.420 38.487 -0.084 0.000 1.090 178 N HN 0.647 nan 8.380 nan 0.000 0.558 179 F N 1.602 121.420 119.950 -0.220 0.000 2.411 179 F HA 0.360 4.892 4.527 0.009 0.000 0.350 179 F C 0.222 176.107 175.800 0.141 0.000 1.114 179 F CA -1.047 56.899 58.000 -0.090 0.000 1.135 179 F CB 0.772 39.749 39.000 -0.039 0.000 1.120 179 F HN -0.031 nan 8.300 nan 0.000 0.495 180 D N 8.580 128.586 120.400 -0.657 0.000 2.359 180 D HA 0.260 4.901 4.640 0.001 0.000 0.230 180 D C -1.757 174.287 176.300 -0.427 0.000 1.118 180 D CA -2.474 51.319 54.000 -0.345 0.000 0.844 180 D CB 1.647 42.312 40.800 -0.225 0.000 1.059 180 D HN 0.304 nan 8.370 nan 0.000 0.493 181 P HA -0.054 nan 4.420 nan 0.000 0.234 181 P C 0.957 178.347 177.300 0.150 0.000 1.167 181 P CA 0.320 63.533 63.100 0.188 0.000 0.763 181 P CB 0.451 32.204 31.700 0.087 0.000 0.835 182 R N -0.181 120.386 120.500 0.112 0.000 2.189 182 R HA 0.014 4.354 4.340 0.001 0.000 0.223 182 R C 2.529 178.852 176.300 0.039 0.000 1.092 182 R CA 1.163 57.326 56.100 0.105 0.000 0.989 182 R CB -0.878 29.467 30.300 0.076 0.000 0.876 182 R HN 0.237 nan 8.270 nan 0.000 0.457 183 G N 0.683 109.479 108.800 -0.008 0.000 2.509 183 G HA2 -0.152 3.808 3.960 0.001 0.000 0.218 183 G HA3 -0.152 3.808 3.960 0.001 0.000 0.218 183 G C 1.218 176.166 174.900 0.080 0.000 1.124 183 G CA 0.255 45.364 45.100 0.016 0.000 0.776 183 G HN 0.181 nan 8.290 nan 0.000 0.547 184 L N 0.157 121.439 121.223 0.098 0.000 2.592 184 L HA 0.351 4.692 4.340 0.001 0.000 0.227 184 L C 0.456 177.360 176.870 0.057 0.000 1.127 184 L CA -0.265 54.634 54.840 0.098 0.000 0.884 184 L CB -0.112 41.971 42.059 0.042 0.000 1.065 184 L HN 0.056 nan 8.230 nan 0.000 0.457 185 L N 1.382 122.630 121.223 0.043 0.000 2.350 185 L HA 0.377 4.718 4.340 0.001 0.000 0.275 185 L C -1.845 175.034 176.870 0.014 0.000 1.099 185 L CA -1.982 52.868 54.840 0.016 0.000 0.808 185 L CB 0.348 42.402 42.059 -0.009 0.000 1.149 185 L HN -0.146 nan 8.230 nan 0.000 0.442 186 P HA 0.012 nan 4.420 nan 0.000 0.273 186 P C 0.170 177.461 177.300 -0.015 0.000 1.250 186 P CA -0.358 62.743 63.100 0.001 0.000 0.793 186 P CB 0.976 32.673 31.700 -0.004 0.000 1.011 187 E N 0.093 120.283 120.200 -0.018 0.000 2.106 187 E HA -0.091 4.260 4.350 0.001 0.000 0.192 187 E C 0.518 177.095 176.600 -0.040 0.000 0.984 187 E CA 0.683 57.068 56.400 -0.025 0.000 0.806 187 E CB 0.065 29.751 29.700 -0.023 0.000 0.750 187 E HN 0.419 nan 8.360 nan 0.000 0.458 188 S N -0.498 115.170 115.700 -0.053 0.000 2.565 188 S HA 0.305 4.775 4.470 0.001 0.000 0.290 188 S C 0.293 174.852 174.600 -0.068 0.000 1.150 188 S CA -0.745 57.412 58.200 -0.072 0.000 1.058 188 S CB 1.212 64.344 63.200 -0.112 0.000 1.032 188 S HN 0.281 nan 8.310 nan 0.000 0.510 189 L N 2.704 123.895 121.223 -0.052 0.000 2.965 189 L HA 0.341 4.682 4.340 0.001 0.000 0.254 189 L C -0.362 176.540 176.870 0.054 0.000 1.220 189 L CA -0.343 54.490 54.840 -0.011 0.000 1.023 189 L CB 0.025 42.076 42.059 -0.014 0.000 1.355 189 L HN 0.566 nan 8.230 nan 0.000 0.545 190 D N 1.210 121.564 120.400 -0.077 0.000 2.424 190 D HA 0.260 4.901 4.640 0.001 0.000 0.244 190 D C -0.416 175.818 176.300 -0.111 0.000 1.134 190 D CA 0.598 54.500 54.000 -0.163 0.000 0.881 190 D CB 0.883 41.354 40.800 -0.549 0.000 1.191 190 D HN 0.125 nan 8.370 nan 0.000 0.445 191 Y N -1.462 118.790 120.300 -0.080 0.000 2.689 191 Y HA 0.639 5.190 4.550 0.002 0.000 0.333 191 Y C -1.386 174.483 175.900 -0.052 0.000 1.190 191 Y CA -1.494 56.546 58.100 -0.100 0.000 1.063 191 Y CB 1.166 39.619 38.460 -0.011 0.000 1.294 191 Y HN 0.229 nan 8.280 nan 0.000 0.466 192 W N 0.755 122.304 121.300 0.415 0.000 2.606 192 W HA 0.612 5.272 4.660 -0.000 0.000 0.332 192 W C -0.827 175.933 176.519 0.402 0.000 1.052 192 W CA -0.764 56.761 57.345 0.300 0.000 1.223 192 W CB 2.326 31.926 29.460 0.233 0.000 1.383 192 W HN 0.674 nan 8.180 nan 0.000 0.524 193 T N 2.935 117.840 114.554 0.585 0.000 2.912 193 T HA 0.661 5.011 4.350 0.001 0.000 0.299 193 T C -1.632 173.328 174.700 0.432 0.000 1.052 193 T CA -0.189 62.178 62.100 0.444 0.000 0.996 193 T CB 1.301 70.385 68.868 0.360 0.000 1.070 193 T HN 0.314 nan 8.240 nan 0.000 0.465 194 Y N 1.922 122.345 120.300 0.205 0.000 2.641 194 Y HA 0.743 5.293 4.550 0.000 0.000 0.333 194 Y C -3.324 172.697 175.900 0.202 0.000 1.174 194 Y CA -2.768 55.433 58.100 0.169 0.000 1.057 194 Y CB 0.386 38.930 38.460 0.140 0.000 1.322 194 Y HN 0.377 nan 8.280 nan 0.000 0.457 195 P HA 0.528 nan 4.420 nan 0.000 0.287 195 P C -0.324 177.013 177.300 0.061 0.000 1.294 195 P CA 0.385 63.492 63.100 0.011 0.000 0.776 195 P CB 1.568 33.323 31.700 0.092 0.000 0.889 196 G N 1.500 110.327 108.800 0.046 0.000 2.976 196 G HA2 0.671 4.632 3.960 0.001 0.000 0.276 196 G HA3 0.671 4.632 3.960 0.001 0.000 0.276 196 G C -1.019 174.018 174.900 0.228 0.000 1.207 196 G CA -0.454 44.803 45.100 0.262 0.000 0.803 196 G HN 0.583 nan 8.290 nan 0.000 0.572 197 S N -1.468 114.436 115.700 0.341 0.000 2.740 197 S HA 0.718 5.189 4.470 0.001 0.000 0.300 197 S C -0.454 174.327 174.600 0.301 0.000 1.147 197 S CA -0.768 57.565 58.200 0.221 0.000 0.871 197 S CB 1.048 64.344 63.200 0.161 0.000 1.173 197 S HN 0.630 nan 8.310 nan 0.000 0.510 198 L N 1.266 122.578 121.223 0.149 0.000 2.485 198 L HA 0.367 4.707 4.340 0.001 0.000 0.275 198 L C 1.475 178.462 176.870 0.195 0.000 1.207 198 L CA -0.094 54.842 54.840 0.160 0.000 0.855 198 L CB 0.360 42.433 42.059 0.023 0.000 1.114 198 L HN 1.007 nan 8.230 nan 0.000 0.485 199 A N 1.606 124.602 122.820 0.294 0.000 2.251 199 A HA 0.117 4.437 4.320 0.001 0.000 0.209 199 A C 0.830 178.533 177.584 0.199 0.000 1.187 199 A CA 0.583 52.779 52.037 0.264 0.000 0.823 199 A CB -0.385 18.783 19.000 0.279 0.000 0.846 199 A HN 0.780 nan 8.150 nan 0.000 0.486 200 T N -3.271 111.265 114.554 -0.030 0.000 2.924 200 T HA 0.601 4.952 4.350 0.001 0.000 0.291 200 T C -3.332 170.812 174.700 -0.928 0.000 1.045 200 T CA -2.527 59.225 62.100 -0.578 0.000 1.015 200 T CB 1.626 70.165 68.868 -0.548 0.000 1.103 200 T HN -0.142 nan 8.240 nan 0.000 0.496 201 P HA 0.102 nan 4.420 nan 0.000 0.264 201 P C -1.611 175.020 177.300 -1.114 0.000 1.179 201 P CA -0.958 61.056 63.100 -1.810 0.000 0.763 201 P CB -0.020 29.968 31.700 -2.853 0.000 0.806 202 P HA 0.044 nan 4.420 nan 0.000 0.247 202 P C 0.242 177.265 177.300 -0.461 0.000 1.225 202 P CA 0.257 62.905 63.100 -0.753 0.000 0.768 202 P CB -0.121 31.423 31.700 -0.259 0.000 1.020 203 L N -2.997 117.987 121.223 -0.398 0.000 3.976 203 L HA -0.220 4.120 4.340 0.001 0.000 0.418 203 L C 0.417 177.251 176.870 -0.060 0.000 1.177 203 L CA 0.091 54.827 54.840 -0.175 0.000 0.968 203 L CB -2.442 39.539 42.059 -0.130 0.000 1.933 203 L HN 0.066 nan 8.230 nan 0.000 0.976 204 L N 0.580 121.758 121.223 -0.075 0.000 2.559 204 L HA -0.036 4.305 4.340 0.001 0.000 0.282 204 L C 1.248 178.112 176.870 -0.011 0.000 1.232 204 L CA 0.532 55.347 54.840 -0.042 0.000 0.885 204 L CB 0.033 42.048 42.059 -0.073 0.000 1.131 204 L HN 0.148 nan 8.230 nan 0.000 0.498 205 E N 2.361 122.562 120.200 0.001 0.000 2.110 205 E HA 0.068 4.418 4.350 0.001 0.000 0.300 205 E C 0.288 176.885 176.600 -0.005 0.000 1.278 205 E CA -0.254 56.160 56.400 0.024 0.000 1.365 205 E CB 0.074 29.799 29.700 0.042 0.000 1.283 205 E HN 0.747 nan 8.360 nan 0.000 0.490 206 C N -1.173 118.109 119.300 -0.030 0.000 3.386 206 C HA 0.412 4.872 4.460 0.001 0.000 0.279 206 C C 0.480 175.428 174.990 -0.071 0.000 1.508 206 C CA -0.643 58.338 59.018 -0.062 0.000 1.801 206 C CB -0.922 26.751 27.740 -0.112 0.000 2.798 206 C HN 0.132 nan 8.230 nan 0.000 0.605 207 V N 1.590 121.448 119.914 -0.092 0.000 2.667 207 V HA 0.524 4.644 4.120 0.001 0.000 0.308 207 V C 0.099 176.054 176.094 -0.232 0.000 1.048 207 V CA 0.218 62.381 62.300 -0.228 0.000 0.928 207 V CB 1.876 33.428 31.823 -0.452 0.000 1.004 207 V HN 0.396 nan 8.190 nan 0.000 0.444 208 T N 3.368 117.744 114.554 -0.297 0.000 2.853 208 T HA 0.311 4.661 4.350 0.001 0.000 0.317 208 T C -0.572 173.899 174.700 -0.381 0.000 1.059 208 T CA -0.105 61.836 62.100 -0.264 0.000 0.954 208 T CB -0.047 68.689 68.868 -0.220 0.000 0.994 208 T HN 0.541 nan 8.240 nan 0.000 0.479 209 W N 3.336 124.407 121.300 -0.382 0.000 2.218 209 W HA 0.533 5.191 4.660 -0.003 0.000 0.326 209 W C 0.150 176.535 176.519 -0.223 0.000 1.276 209 W CA -0.741 56.401 57.345 -0.337 0.000 1.210 209 W CB 0.474 29.633 29.460 -0.502 0.000 1.143 209 W HN 0.434 nan 8.180 nan 0.000 0.563 210 I N 4.073 124.698 120.570 0.091 0.000 2.468 210 I HA 0.223 4.394 4.170 0.001 0.000 0.284 210 I C -0.889 175.297 176.117 0.114 0.000 1.038 210 I CA -0.920 60.385 61.300 0.008 0.000 1.083 210 I CB 1.069 38.899 38.000 -0.283 0.000 1.223 210 I HN -0.085 nan 8.210 nan 0.000 0.443 211 V N 6.959 127.012 119.914 0.231 0.000 2.384 211 V HA 0.403 4.523 4.120 0.001 0.000 0.287 211 V C 0.256 176.504 176.094 0.257 0.000 1.020 211 V CA -0.609 61.799 62.300 0.179 0.000 0.850 211 V CB 1.750 33.655 31.823 0.136 0.000 0.987 211 V HN 0.483 nan 8.190 nan 0.000 0.436 212 L N 4.406 125.686 121.223 0.096 0.000 2.380 212 L HA 0.348 4.689 4.340 0.001 0.000 0.273 212 L C 1.650 178.571 176.870 0.086 0.000 1.138 212 L CA -0.185 54.687 54.840 0.053 0.000 0.832 212 L CB 0.495 42.554 42.059 0.001 0.000 1.124 212 L HN 0.698 nan 8.230 nan 0.000 0.454 213 K N 2.382 122.663 120.400 -0.199 0.000 2.002 213 K HA -0.114 4.207 4.320 0.001 0.000 0.209 213 K C 0.691 177.289 176.600 -0.004 0.000 1.048 213 K CA 1.133 57.218 56.287 -0.336 0.000 0.930 213 K CB 0.186 32.152 32.500 -0.889 0.000 0.714 213 K HN 0.648 nan 8.250 nan 0.000 0.438 214 E N 1.909 122.072 120.200 -0.062 0.000 2.257 214 E HA 0.129 4.479 4.350 0.001 0.000 0.278 214 E C -2.403 174.229 176.600 0.053 0.000 1.049 214 E CA -2.405 53.991 56.400 -0.007 0.000 0.876 214 E CB 1.062 30.728 29.700 -0.056 0.000 1.035 214 E HN 0.147 nan 8.360 nan 0.000 0.419 215 P HA 0.188 nan 4.420 nan 0.000 0.278 215 P C -0.639 176.704 177.300 0.070 0.000 1.258 215 P CA -0.306 62.833 63.100 0.066 0.000 0.811 215 P CB 0.587 32.303 31.700 0.027 0.000 1.063 216 I N -2.483 118.138 120.570 0.084 0.000 2.607 216 I HA 0.610 4.781 4.170 0.001 0.000 0.305 216 I C -0.462 175.710 176.117 0.092 0.000 0.995 216 I CA -0.672 60.677 61.300 0.082 0.000 1.148 216 I CB 1.883 39.937 38.000 0.090 0.000 1.323 216 I HN 0.083 nan 8.210 nan 0.000 0.461 217 S N 3.731 119.475 115.700 0.074 0.000 2.578 217 S HA 0.737 5.207 4.470 0.001 0.000 0.283 217 S C -0.125 174.505 174.600 0.049 0.000 1.195 217 S CA -0.718 57.521 58.200 0.064 0.000 1.050 217 S CB 1.807 65.036 63.200 0.048 0.000 1.012 217 S HN 0.743 nan 8.310 nan 0.000 0.511 218 V N -0.700 119.229 119.914 0.025 0.000 3.040 218 V HA 0.911 5.031 4.120 0.001 0.000 0.312 218 V C -0.023 176.049 176.094 -0.037 0.000 1.115 218 V CA -1.056 61.232 62.300 -0.019 0.000 0.998 218 V CB 1.553 33.330 31.823 -0.077 0.000 1.042 218 V HN 0.950 nan 8.190 nan 0.000 0.433 219 S N 0.768 116.435 115.700 -0.055 0.000 2.693 219 S HA 0.390 4.861 4.470 0.001 0.000 0.276 219 S C 1.312 175.858 174.600 -0.089 0.000 1.192 219 S CA 0.341 58.510 58.200 -0.051 0.000 0.994 219 S CB 1.278 64.457 63.200 -0.034 0.000 1.012 219 S HN 1.341 nan 8.310 nan 0.000 0.550 220 S N 0.654 116.314 115.700 -0.067 0.000 2.365 220 S HA -0.190 4.280 4.470 0.001 0.000 0.225 220 S C 1.581 176.125 174.600 -0.094 0.000 1.039 220 S CA 2.087 60.245 58.200 -0.070 0.000 1.033 220 S CB -0.907 62.269 63.200 -0.040 0.000 0.887 220 S HN 0.806 nan 8.310 nan 0.000 0.447 221 E N 1.000 121.153 120.200 -0.078 0.000 2.150 221 E HA -0.088 4.262 4.350 0.001 0.000 0.193 221 E C 2.330 178.863 176.600 -0.113 0.000 0.985 221 E CA 1.070 57.425 56.400 -0.075 0.000 0.814 221 E CB -0.247 29.423 29.700 -0.050 0.000 0.752 221 E HN 0.625 nan 8.360 nan 0.000 0.466 222 Q N 0.007 119.721 119.800 -0.143 0.000 2.016 222 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 222 Q C 2.250 178.009 176.000 -0.402 0.000 0.978 222 Q CA 1.574 57.255 55.803 -0.202 0.000 0.833 222 Q CB -0.081 28.557 28.738 -0.167 0.000 0.895 222 Q HN 0.187 nan 8.270 nan 0.000 0.427 223 V N 1.302 120.920 119.914 -0.494 0.000 2.490 223 V HA -0.239 3.882 4.120 0.001 0.000 0.250 223 V C 2.218 178.082 176.094 -0.384 0.000 1.061 223 V CA 1.247 63.130 62.300 -0.694 0.000 1.064 223 V CB -0.560 30.995 31.823 -0.447 0.000 0.670 223 V HN 0.334 nan 8.190 nan 0.000 0.461 224 L N -0.185 120.910 121.223 -0.213 0.000 2.042 224 L HA -0.225 4.115 4.340 0.001 0.000 0.210 224 L C 2.701 179.516 176.870 -0.092 0.000 1.076 224 L CA 1.780 56.555 54.840 -0.108 0.000 0.749 224 L CB -0.501 41.514 42.059 -0.072 0.000 0.893 224 L HN 0.318 nan 8.230 nan 0.000 0.432 225 K N -0.823 119.514 120.400 -0.105 0.000 2.147 225 K HA -0.164 4.156 4.320 0.001 0.000 0.205 225 K C 2.052 178.617 176.600 -0.057 0.000 1.049 225 K CA 1.134 57.380 56.287 -0.069 0.000 0.936 225 K CB -0.260 32.202 32.500 -0.063 0.000 0.722 225 K HN 0.143 nan 8.250 nan 0.000 0.446 226 F N 1.781 121.455 119.950 -0.461 0.000 2.126 226 F HA -0.115 4.420 4.527 0.013 0.000 0.299 226 F C 2.180 177.700 175.800 -0.467 0.000 1.096 226 F CA 1.080 58.606 58.000 -0.791 0.000 1.255 226 F CB -0.764 37.279 39.000 -1.597 0.000 0.997 226 F HN -0.033 nan 8.300 nan 0.000 0.479 227 R N 0.282 120.766 120.500 -0.027 0.000 2.293 227 R HA -0.101 4.239 4.340 0.001 0.000 0.219 227 R C 1.624 177.991 176.300 0.113 0.000 1.091 227 R CA 0.632 56.845 56.100 0.188 0.000 1.004 227 R CB -0.219 30.172 30.300 0.151 0.000 0.865 227 R HN 0.242 nan 8.270 nan 0.000 0.469 228 K N 0.463 120.881 120.400 0.030 0.000 2.379 228 K HA 0.127 4.447 4.320 0.001 0.000 0.194 228 K C 0.921 177.513 176.600 -0.013 0.000 1.031 228 K CA 0.192 56.479 56.287 0.001 0.000 1.037 228 K CB 0.243 32.722 32.500 -0.035 0.000 0.824 228 K HN 0.153 nan 8.250 nan 0.000 0.516 229 L N 1.457 122.677 121.223 -0.005 0.000 2.476 229 L HA 0.033 4.374 4.340 0.001 0.000 0.264 229 L C 0.219 177.066 176.870 -0.039 0.000 1.224 229 L CA 0.074 54.902 54.840 -0.021 0.000 0.821 229 L CB 0.222 42.301 42.059 0.033 0.000 1.101 229 L HN 0.105 nan 8.230 nan 0.000 0.488 230 N N -0.488 118.182 118.700 -0.050 0.000 2.272 230 N HA 0.282 5.023 4.740 0.001 0.000 0.305 230 N C -0.116 175.379 175.510 -0.024 0.000 1.103 230 N CA -0.722 52.301 53.050 -0.044 0.000 0.791 230 N CB 1.782 40.276 38.487 0.011 0.000 1.356 230 N HN 0.336 nan 8.380 nan 0.000 0.486 231 F N 0.542 120.531 119.950 0.064 0.000 2.187 231 F HA -0.019 4.487 4.527 -0.035 0.000 0.295 231 F C 1.633 177.443 175.800 0.017 0.000 1.091 231 F CA 0.299 58.326 58.000 0.046 0.000 1.308 231 F CB -0.234 38.798 39.000 0.053 0.000 1.030 231 F HN 0.496 nan 8.300 nan 0.000 0.487 232 N N 0.910 119.734 118.700 0.206 0.000 2.444 232 N HA 0.144 4.884 4.740 0.001 0.000 0.255 232 N C 0.414 175.963 175.510 0.065 0.000 1.255 232 N CA 0.371 53.486 53.050 0.108 0.000 0.933 232 N CB 0.803 39.340 38.487 0.083 0.000 1.143 232 N HN 0.126 nan 8.380 nan 0.000 0.453 233 G N -0.423 108.402 108.800 0.041 0.000 2.528 233 G HA2 0.109 4.070 3.960 0.001 0.000 0.289 233 G HA3 0.109 4.070 3.960 0.001 0.000 0.289 233 G C -0.381 174.529 174.900 0.016 0.000 1.192 233 G CA -0.584 44.529 45.100 0.022 0.000 0.921 233 G HN 0.742 nan 8.290 nan 0.000 0.512 234 E N -0.722 119.482 120.200 0.006 0.000 2.442 234 E HA 0.305 4.656 4.350 0.001 0.000 0.262 234 E C 1.320 177.922 176.600 0.004 0.000 1.004 234 E CA 1.060 57.462 56.400 0.003 0.000 0.928 234 E CB 0.167 29.865 29.700 -0.003 0.000 0.937 234 E HN 1.008 nan 8.360 nan 0.000 0.446 235 G N 3.269 112.071 108.800 0.004 0.000 2.143 235 G HA2 -0.299 3.661 3.960 0.001 0.000 0.248 235 G HA3 -0.299 3.661 3.960 0.001 0.000 0.248 235 G C 0.051 174.954 174.900 0.005 0.000 0.991 235 G CA 0.549 45.650 45.100 0.003 0.000 0.689 235 G HN 0.571 nan 8.290 nan 0.000 0.522 236 E N -0.017 120.188 120.200 0.010 0.000 2.249 236 E HA 0.508 4.859 4.350 0.001 0.000 0.263 236 E C -2.405 174.206 176.600 0.019 0.000 0.950 236 E CA -2.289 54.118 56.400 0.012 0.000 0.827 236 E CB 1.601 31.311 29.700 0.017 0.000 1.220 236 E HN 0.072 nan 8.360 nan 0.000 0.411 237 P HA -0.028 nan 4.420 nan 0.000 0.267 237 P C -0.972 176.353 177.300 0.042 0.000 1.205 237 P CA 0.238 63.354 63.100 0.026 0.000 0.765 237 P CB 0.373 32.086 31.700 0.022 0.000 0.828 238 E N 2.791 123.016 120.200 0.043 0.000 2.351 238 E HA 0.020 4.371 4.350 0.001 0.000 0.266 238 E C -0.637 176.010 176.600 0.078 0.000 1.031 238 E CA -0.020 56.413 56.400 0.054 0.000 0.911 238 E CB 0.291 30.015 29.700 0.040 0.000 0.986 238 E HN 0.383 nan 8.360 nan 0.000 0.446 239 E N 4.726 124.993 120.200 0.111 0.000 2.255 239 E HA 0.244 4.594 4.350 0.001 0.000 0.256 239 E C -0.700 175.994 176.600 0.156 0.000 0.887 239 E CA -0.444 56.061 56.400 0.174 0.000 0.782 239 E CB 1.335 31.189 29.700 0.256 0.000 1.214 239 E HN 0.440 nan 8.360 nan 0.000 0.417 240 L N 2.639 123.925 121.223 0.105 0.000 2.485 240 L HA 0.161 4.502 4.340 0.001 0.000 0.275 240 L C 0.608 177.372 176.870 -0.176 0.000 1.207 240 L CA 0.121 54.970 54.840 0.017 0.000 0.855 240 L CB 0.278 42.373 42.059 0.060 0.000 1.114 240 L HN 0.547 nan 8.230 nan 0.000 0.485 241 M N 5.535 124.911 119.600 -0.373 0.000 2.557 241 M HA 0.329 4.809 4.480 0.001 0.000 0.328 241 M C -0.786 175.349 176.300 -0.276 0.000 1.423 241 M CA -0.269 54.467 55.300 -0.941 0.000 1.418 241 M CB -0.124 32.159 32.600 -0.529 0.000 1.381 241 M HN 0.484 nan 8.290 nan 0.000 0.467 242 V N 0.881 120.647 119.914 -0.247 0.000 3.159 242 V HA 0.554 4.675 4.120 0.001 0.000 0.308 242 V C -0.453 175.631 176.094 -0.017 0.000 1.190 242 V CA -0.992 61.302 62.300 -0.009 0.000 1.037 242 V CB 1.939 33.878 31.823 0.194 0.000 1.060 242 V HN 0.717 nan 8.190 nan 0.000 0.437 243 D N 2.284 122.689 120.400 0.008 0.000 2.689 243 D HA -0.155 4.485 4.640 0.001 0.000 0.237 243 D C 0.303 176.337 176.300 -0.443 0.000 1.148 243 D CA 1.444 55.437 54.000 -0.013 0.000 0.656 243 D CB -0.955 39.852 40.800 0.011 0.000 1.050 243 D HN 1.064 nan 8.370 nan 0.000 0.426 244 N N 0.267 118.667 118.700 -0.500 0.000 2.758 244 N HA 0.050 4.790 4.740 0.001 0.000 0.293 244 N C -0.158 175.052 175.510 -0.500 0.000 1.273 244 N CA -0.623 51.746 53.050 -1.134 0.000 1.022 244 N CB -0.453 37.600 38.487 -0.722 0.000 1.334 244 N HN 0.463 nan 8.380 nan 0.000 0.519 245 W N -0.379 120.807 121.300 -0.190 0.000 2.702 245 W HA 0.541 5.201 4.660 0.001 0.000 0.331 245 W C -0.583 176.056 176.519 0.201 0.000 1.049 245 W CA -1.078 56.326 57.345 0.098 0.000 1.230 245 W CB 0.800 30.307 29.460 0.078 0.000 1.408 245 W HN -0.148 nan 8.180 nan 0.000 0.492 246 R N 4.189 124.930 120.500 0.401 0.000 2.349 246 R HA 0.393 4.734 4.340 0.001 0.000 0.299 246 R C -2.139 174.333 176.300 0.287 0.000 1.027 246 R CA -1.485 54.730 56.100 0.191 0.000 0.958 246 R CB 1.285 31.687 30.300 0.171 0.000 1.047 246 R HN 0.167 nan 8.270 nan 0.000 0.468 247 P HA 0.082 nan 4.420 nan 0.000 0.274 247 P C -1.022 176.321 177.300 0.072 0.000 1.237 247 P CA -0.344 62.899 63.100 0.238 0.000 0.793 247 P CB 0.731 32.532 31.700 0.168 0.000 0.977 248 A N 2.491 125.333 122.820 0.037 0.000 2.565 248 A HA 0.104 4.424 4.320 0.001 0.000 0.237 248 A C 0.412 177.977 177.584 -0.032 0.000 1.053 248 A CA 0.359 52.373 52.037 -0.038 0.000 0.755 248 A CB -0.503 18.467 19.000 -0.051 0.000 0.980 248 A HN 0.446 nan 8.150 nan 0.000 0.506 249 Q N 0.884 120.657 119.800 -0.045 0.000 2.241 249 Q HA 0.504 4.844 4.340 0.001 0.000 0.262 249 Q C -2.524 173.455 176.000 -0.035 0.000 1.014 249 Q CA -2.231 53.556 55.803 -0.026 0.000 0.885 249 Q CB 0.449 29.187 28.738 0.000 0.000 1.311 249 Q HN 0.477 nan 8.270 nan 0.000 0.461 250 P HA -0.009 nan 4.420 nan 0.000 0.263 250 P C 0.541 177.828 177.300 -0.020 0.000 1.195 250 P CA -0.096 62.989 63.100 -0.024 0.000 0.762 250 P CB 0.460 32.152 31.700 -0.014 0.000 0.799 251 L N 3.923 125.122 121.223 -0.041 0.000 2.131 251 L HA -0.142 4.198 4.340 0.001 0.000 0.210 251 L C 1.221 178.092 176.870 0.001 0.000 1.092 251 L CA 1.697 56.512 54.840 -0.042 0.000 0.759 251 L CB -0.883 41.131 42.059 -0.075 0.000 0.903 251 L HN 0.439 nan 8.230 nan 0.000 0.435 252 K N -1.238 119.162 120.400 0.000 0.000 1.844 252 K HA -0.343 3.978 4.320 0.001 0.000 0.160 252 K C 0.332 176.943 176.600 0.018 0.000 1.448 252 K CA 1.873 58.167 56.287 0.012 0.000 0.446 252 K CB -1.234 31.280 32.500 0.023 0.000 0.635 252 K HN 0.340 nan 8.250 nan 0.000 0.848 253 N N 2.137 120.855 118.700 0.030 0.000 2.878 253 N HA 0.110 4.850 4.740 0.001 0.000 0.282 253 N C -0.727 174.812 175.510 0.048 0.000 1.284 253 N CA 0.348 53.418 53.050 0.033 0.000 1.053 253 N CB 0.111 38.618 38.487 0.033 0.000 1.382 253 N HN 0.163 nan 8.380 nan 0.000 0.529 254 R N -0.035 120.494 120.500 0.048 0.000 2.854 254 R HA 0.411 4.752 4.340 0.001 0.000 0.271 254 R C -0.675 175.658 176.300 0.055 0.000 0.994 254 R CA -0.951 55.194 56.100 0.075 0.000 0.945 254 R CB 1.619 31.995 30.300 0.128 0.000 1.194 254 R HN 0.192 nan 8.270 nan 0.000 0.476 255 Q N 1.846 121.693 119.800 0.078 0.000 2.353 255 Q HA 0.459 4.800 4.340 0.001 0.000 0.268 255 Q C -1.326 174.733 176.000 0.099 0.000 1.045 255 Q CA -0.557 55.284 55.803 0.063 0.000 0.811 255 Q CB 1.528 30.300 28.738 0.057 0.000 1.305 255 Q HN 0.559 nan 8.270 nan 0.000 0.447 256 I N 3.910 124.522 120.570 0.069 0.000 2.315 256 I HA 0.328 4.499 4.170 0.001 0.000 0.291 256 I C -0.241 175.959 176.117 0.138 0.000 1.006 256 I CA -0.590 60.780 61.300 0.117 0.000 1.265 256 I CB 1.190 39.195 38.000 0.008 0.000 1.387 256 I HN 0.528 nan 8.210 nan 0.000 0.475 257 K N 5.401 125.910 120.400 0.183 0.000 2.123 257 K HA 0.797 5.118 4.320 0.001 0.000 0.259 257 K C -0.623 176.058 176.600 0.135 0.000 0.960 257 K CA -0.727 55.628 56.287 0.113 0.000 0.872 257 K CB 2.143 34.684 32.500 0.068 0.000 1.079 257 K HN 0.631 nan 8.250 nan 0.000 0.440 258 A N 0.737 123.548 122.820 -0.016 0.000 2.337 258 A HA 0.287 4.607 4.320 0.001 0.000 0.329 258 A C 0.681 178.047 177.584 -0.363 0.000 1.146 258 A CA -0.650 51.246 52.037 -0.236 0.000 0.800 258 A CB 1.142 19.850 19.000 -0.488 0.000 1.220 258 A HN 0.771 nan 8.150 nan 0.000 0.472 259 S N 0.740 116.122 115.700 -0.529 0.000 2.558 259 S HA 0.323 4.793 4.470 0.001 0.000 0.217 259 S C 0.149 174.740 174.600 -0.016 0.000 0.975 259 S CA 0.390 58.305 58.200 -0.475 0.000 0.912 259 S CB -0.731 61.812 63.200 -1.096 0.000 0.776 259 S HN 1.216 nan 8.310 nan 0.000 0.526 260 F N -0.565 119.392 119.950 0.012 0.000 2.629 260 F HA 0.795 5.322 4.527 0.000 0.000 0.316 260 F C -0.497 175.248 175.800 -0.092 0.000 1.081 260 F CA -1.566 56.438 58.000 0.006 0.000 0.954 260 F CB 0.956 39.859 39.000 -0.161 0.000 1.337 260 F HN -0.311 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.215 120.400 -0.308 0.000 2.780 261 K HA 0.000 4.321 4.320 0.001 0.000 0.191 261 K CA 0.000 56.028 56.287 -0.432 0.000 0.838 261 K CB 0.000 32.172 32.500 -0.546 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543