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 2eij_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.586 174.600 -0.024 0.000 1.055 4 S CA 0.000 58.116 58.200 -0.141 0.000 1.107 4 S CB 0.000 63.111 63.200 -0.148 0.000 0.593 5 V N 4.067 123.965 119.914 -0.027 0.000 2.427 5 V HA 0.429 4.549 4.120 -0.000 0.000 0.268 5 V C -0.247 175.851 176.094 0.006 0.000 1.046 5 V CA -0.147 62.151 62.300 -0.003 0.000 0.970 5 V CB 0.835 32.653 31.823 -0.009 0.000 1.001 5 V HN 0.368 nan 8.190 nan 0.000 0.476 6 V N 6.243 126.171 119.914 0.024 0.000 2.567 6 V HA 0.460 4.580 4.120 -0.000 0.000 0.289 6 V C 0.228 176.339 176.094 0.028 0.000 1.049 6 V CA -0.823 61.497 62.300 0.032 0.000 0.969 6 V CB 1.493 33.347 31.823 0.053 0.000 0.995 6 V HN 0.814 nan 8.190 nan 0.000 0.471 7 K N 2.064 122.480 120.400 0.026 0.000 2.267 7 K HA 0.488 4.808 4.320 -0.000 0.000 0.246 7 K C 0.848 177.474 176.600 0.044 0.000 0.954 7 K CA -0.699 55.604 56.287 0.027 0.000 0.824 7 K CB 1.997 34.505 32.500 0.013 0.000 1.167 7 K HN 0.527 nan 8.250 nan 0.000 0.431 8 S N 1.646 117.380 115.700 0.056 0.000 2.359 8 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 8 S C 1.291 175.984 174.600 0.154 0.000 1.039 8 S CA 1.700 59.959 58.200 0.098 0.000 1.042 8 S CB -0.148 63.101 63.200 0.081 0.000 0.915 8 S HN 0.761 nan 8.310 nan 0.000 0.439 9 E N 1.109 121.362 120.200 0.088 0.000 2.461 9 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 9 E C -0.452 176.051 176.600 -0.162 0.000 1.129 9 E CA 0.520 56.935 56.400 0.025 0.000 0.902 9 E CB -0.358 29.348 29.700 0.009 0.000 0.963 9 E HN 0.319 nan 8.360 nan 0.000 0.503 10 D N 0.109 120.452 120.400 -0.094 0.000 2.402 10 D HA 0.028 4.668 4.640 -0.000 0.000 0.216 10 D C 1.079 177.305 176.300 -0.124 0.000 1.128 10 D CA -0.188 53.733 54.000 -0.131 0.000 0.833 10 D CB -0.241 40.534 40.800 -0.042 0.000 0.971 10 D HN 0.368 nan 8.370 nan 0.000 0.503 11 Y N 0.134 120.439 120.300 0.008 0.000 2.256 11 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 11 Y C 1.973 177.876 175.900 0.005 0.000 1.155 11 Y CA 1.061 59.165 58.100 0.006 0.000 1.203 11 Y CB -0.860 37.602 38.460 0.002 0.000 0.980 11 Y HN -0.048 nan 8.280 nan 0.000 0.530 12 A N 1.003 123.539 122.820 -0.473 0.000 2.206 12 A HA 0.219 4.539 4.320 -0.000 0.000 0.211 12 A C 0.785 178.310 177.584 -0.097 0.000 1.158 12 A CA 0.120 52.026 52.037 -0.219 0.000 0.761 12 A CB -0.727 18.051 19.000 -0.371 0.000 0.801 12 A HN 0.418 nan 8.150 nan 0.000 0.473 13 L N -0.048 121.120 121.223 -0.092 0.000 2.344 13 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 13 L C -2.372 174.501 176.870 0.004 0.000 1.035 13 L CA -2.377 52.439 54.840 -0.040 0.000 0.807 13 L CB 0.925 42.956 42.059 -0.047 0.000 1.237 13 L HN -0.055 nan 8.230 nan 0.000 0.442 14 P HA 0.068 nan 4.420 nan 0.000 0.265 14 P C -0.937 176.397 177.300 0.056 0.000 1.193 14 P CA -0.052 63.073 63.100 0.041 0.000 0.765 14 P CB 0.691 32.420 31.700 0.048 0.000 0.823 15 S N 2.063 117.803 115.700 0.066 0.000 2.726 15 S HA 0.532 5.002 4.470 -0.000 0.000 0.308 15 S C -1.078 173.598 174.600 0.127 0.000 1.115 15 S CA -0.789 57.469 58.200 0.097 0.000 0.965 15 S CB 0.765 64.013 63.200 0.081 0.000 1.145 15 S HN 0.374 nan 8.310 nan 0.000 0.532 16 Y N 0.965 121.308 120.300 0.071 0.000 2.310 16 Y HA 0.586 5.136 4.550 -0.000 0.000 0.326 16 Y C -0.513 175.436 175.900 0.081 0.000 1.151 16 Y CA -0.379 57.777 58.100 0.094 0.000 1.195 16 Y CB 1.090 39.613 38.460 0.105 0.000 1.210 16 Y HN 0.753 nan 8.280 nan 0.000 0.483 17 V N 1.907 121.453 119.914 -0.613 0.000 2.969 17 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 17 V C -1.617 174.235 176.094 -0.404 0.000 1.192 17 V CA -1.056 61.057 62.300 -0.313 0.000 0.962 17 V CB 2.107 33.840 31.823 -0.148 0.000 1.045 17 V HN 0.691 nan 8.190 nan 0.000 0.428 18 D N 3.557 123.854 120.400 -0.172 0.000 2.443 18 D HA 0.552 5.192 4.640 -0.000 0.000 0.221 18 D C -0.295 175.906 176.300 -0.165 0.000 1.097 18 D CA -0.049 53.868 54.000 -0.138 0.000 0.865 18 D CB 1.225 42.013 40.800 -0.020 0.000 1.034 18 D HN 0.584 nan 8.370 nan 0.000 0.511 19 R N 1.756 122.144 120.500 -0.187 0.000 2.564 19 R HA 0.321 4.661 4.340 -0.000 0.000 0.284 19 R C 1.040 177.196 176.300 -0.239 0.000 1.031 19 R CA -0.703 55.297 56.100 -0.166 0.000 0.904 19 R CB 2.191 32.460 30.300 -0.051 0.000 1.199 19 R HN 0.157 nan 8.270 nan 0.000 0.443 20 R N 0.753 121.080 120.500 -0.288 0.000 2.117 20 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 20 R C 0.834 177.186 176.300 0.087 0.000 1.143 20 R CA 2.011 57.991 56.100 -0.200 0.000 0.968 20 R CB -0.131 30.136 30.300 -0.055 0.000 0.863 20 R HN 0.618 nan 8.270 nan 0.000 0.444 21 D N -1.259 119.180 120.400 0.064 0.000 2.340 21 D HA -0.121 4.519 4.640 -0.000 0.000 0.220 21 D C -0.098 176.318 176.300 0.193 0.000 1.039 21 D CA 0.297 54.365 54.000 0.113 0.000 0.866 21 D CB 0.000 40.846 40.800 0.076 0.000 0.913 21 D HN 0.256 nan 8.370 nan 0.000 0.523 22 Y N 0.946 121.247 120.300 0.001 0.000 2.512 22 Y HA 0.244 4.794 4.550 -0.000 0.000 0.326 22 Y C -1.872 174.039 175.900 0.019 0.000 1.008 22 Y CA -2.187 55.913 58.100 -0.001 0.000 1.139 22 Y CB 1.124 39.559 38.460 -0.042 0.000 1.137 22 Y HN -0.205 nan 8.280 nan 0.000 0.630 23 P HA -0.184 nan 4.420 nan 0.000 0.216 23 P C -0.011 177.299 177.300 0.016 0.000 1.150 23 P CA 1.439 64.619 63.100 0.134 0.000 0.843 23 P CB 0.745 32.544 31.700 0.164 0.000 0.787 24 L N 0.791 121.942 121.223 -0.120 0.000 2.335 24 L HA 0.404 4.744 4.340 -0.000 0.000 0.268 24 L C -2.252 174.507 176.870 -0.185 0.000 1.037 24 L CA -2.275 52.548 54.840 -0.029 0.000 0.895 24 L CB 0.995 43.041 42.059 -0.023 0.000 1.266 24 L HN -0.150 nan 8.230 nan 0.000 0.439 25 P HA 0.047 nan 4.420 nan 0.000 0.270 25 P C 0.078 177.423 177.300 0.076 0.000 1.227 25 P CA -0.297 62.827 63.100 0.040 0.000 0.788 25 P CB 0.906 32.512 31.700 -0.158 0.000 0.926 26 D N -0.989 119.507 120.400 0.160 0.000 2.178 26 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 26 D C 0.789 177.145 176.300 0.092 0.000 0.974 26 D CA 1.193 55.267 54.000 0.124 0.000 0.841 26 D CB -0.186 40.696 40.800 0.136 0.000 0.953 26 D HN 0.246 nan 8.370 nan 0.000 0.478 27 V N -3.333 116.655 119.914 0.124 0.000 3.074 27 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 27 V C -0.396 175.804 176.094 0.176 0.000 1.117 27 V CA -1.479 60.892 62.300 0.119 0.000 1.014 27 V CB 1.653 33.545 31.823 0.116 0.000 1.057 27 V HN -0.021 nan 8.190 nan 0.000 0.438 28 A N 0.072 122.934 122.820 0.070 0.000 2.371 28 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 28 A C 0.894 178.477 177.584 -0.002 0.000 1.089 28 A CA 0.408 52.439 52.037 -0.010 0.000 0.794 28 A CB -0.107 18.829 19.000 -0.106 0.000 1.029 28 A HN 1.402 nan 8.150 nan 0.000 0.488 29 H N 1.503 120.394 119.070 -0.298 0.000 2.352 29 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 29 H C 0.095 175.238 175.328 -0.308 0.000 1.097 29 H CA 2.297 57.982 56.048 -0.604 0.000 1.311 29 H CB -0.033 29.295 29.762 -0.725 0.000 1.377 29 H HN 0.218 nan 8.280 nan 0.000 0.504 30 V N 2.504 122.168 119.914 -0.417 0.000 2.378 30 V HA 0.175 4.295 4.120 -0.000 0.000 0.288 30 V C 0.805 176.776 176.094 -0.206 0.000 1.016 30 V CA -0.212 61.855 62.300 -0.387 0.000 0.840 30 V CB 1.701 33.309 31.823 -0.357 0.000 0.994 30 V HN 0.576 nan 8.190 nan 0.000 0.431 31 K N 3.261 123.567 120.400 -0.157 0.000 2.244 31 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 31 K C 0.440 176.990 176.600 -0.084 0.000 1.052 31 K CA 0.282 56.510 56.287 -0.098 0.000 0.980 31 K CB 0.254 32.714 32.500 -0.067 0.000 0.838 31 K HN 0.561 nan 8.250 nan 0.000 0.481 32 N N 1.361 120.007 118.700 -0.090 0.000 2.444 32 N HA 0.261 5.001 4.740 -0.000 0.000 0.271 32 N C -1.336 174.131 175.510 -0.072 0.000 1.069 32 N CA -0.445 52.563 53.050 -0.070 0.000 0.965 32 N CB 1.081 39.530 38.487 -0.063 0.000 1.092 32 N HN 0.079 nan 8.380 nan 0.000 0.476 33 L N 1.341 122.531 121.223 -0.055 0.000 2.334 33 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 33 L C 0.699 177.547 176.870 -0.037 0.000 1.014 33 L CA -0.833 53.978 54.840 -0.049 0.000 0.815 33 L CB 1.627 43.661 42.059 -0.042 0.000 1.268 33 L HN 0.558 nan 8.230 nan 0.000 0.428 34 S N 1.334 117.014 115.700 -0.034 0.000 2.652 34 S HA 0.415 4.885 4.470 -0.000 0.000 0.267 34 S C 1.181 175.770 174.600 -0.018 0.000 1.201 34 S CA -0.012 58.173 58.200 -0.025 0.000 0.996 34 S CB 1.313 64.500 63.200 -0.023 0.000 1.054 34 S HN 0.695 nan 8.310 nan 0.000 0.561 35 A N 1.212 124.023 122.820 -0.014 0.000 1.908 35 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 35 A C 2.485 180.064 177.584 -0.007 0.000 1.181 35 A CA 2.244 54.275 52.037 -0.009 0.000 0.627 35 A CB -1.774 17.221 19.000 -0.007 0.000 0.818 35 A HN 1.276 nan 8.150 nan 0.000 0.445 36 S N -0.481 115.215 115.700 -0.007 0.000 2.387 36 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 36 S C 1.942 176.539 174.600 -0.005 0.000 1.026 36 S CA 1.259 59.457 58.200 -0.004 0.000 0.972 36 S CB -0.550 62.649 63.200 -0.003 0.000 0.814 36 S HN 0.686 nan 8.310 nan 0.000 0.477 37 Q N 1.343 121.136 119.800 -0.012 0.000 2.084 37 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 37 Q C 2.238 178.230 176.000 -0.014 0.000 0.978 37 Q CA 1.350 57.143 55.803 -0.016 0.000 0.844 37 Q CB -0.259 28.462 28.738 -0.029 0.000 0.898 37 Q HN 0.610 nan 8.270 nan 0.000 0.426 38 K N 0.512 120.904 120.400 -0.013 0.000 2.097 38 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 38 K C 2.091 178.691 176.600 0.001 0.000 1.049 38 K CA 1.194 57.476 56.287 -0.008 0.000 0.933 38 K CB -0.163 32.332 32.500 -0.008 0.000 0.717 38 K HN 0.140 nan 8.250 nan 0.000 0.442 39 A N 1.212 124.034 122.820 0.003 0.000 1.969 39 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 39 A C 2.055 179.648 177.584 0.016 0.000 1.169 39 A CA 0.929 52.972 52.037 0.009 0.000 0.635 39 A CB -0.359 18.646 19.000 0.008 0.000 0.810 39 A HN 0.211 nan 8.150 nan 0.000 0.445 40 L N -0.368 120.863 121.223 0.012 0.000 2.056 40 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 40 L C 2.012 178.897 176.870 0.026 0.000 1.078 40 L CA 1.925 56.776 54.840 0.018 0.000 0.749 40 L CB -0.433 41.630 42.059 0.007 0.000 0.901 40 L HN 0.132 nan 8.230 nan 0.000 0.433 41 K N -0.158 120.252 120.400 0.016 0.000 2.147 41 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 41 K C 2.015 178.642 176.600 0.045 0.000 1.049 41 K CA 0.944 57.245 56.287 0.024 0.000 0.936 41 K CB -0.299 32.205 32.500 0.006 0.000 0.722 41 K HN 0.407 nan 8.250 nan 0.000 0.446 42 E N 0.882 121.104 120.200 0.036 0.000 2.072 42 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 42 E C 1.957 178.591 176.600 0.056 0.000 0.982 42 E CA 0.817 57.241 56.400 0.040 0.000 0.803 42 E CB -0.016 29.700 29.700 0.026 0.000 0.755 42 E HN 0.272 nan 8.360 nan 0.000 0.453 43 K N 1.129 121.565 120.400 0.059 0.000 2.209 43 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 43 K C 1.963 178.642 176.600 0.132 0.000 1.048 43 K CA 1.162 57.495 56.287 0.076 0.000 0.940 43 K CB 0.031 32.569 32.500 0.064 0.000 0.729 43 K HN 0.020 nan 8.250 nan 0.000 0.451 44 E N 0.697 120.989 120.200 0.155 0.000 2.333 44 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 44 E C 1.100 177.907 176.600 0.345 0.000 1.007 44 E CA 0.877 57.448 56.400 0.285 0.000 0.845 44 E CB 0.236 30.047 29.700 0.185 0.000 0.766 44 E HN 0.253 nan 8.360 nan 0.000 0.507 45 K N 0.092 120.595 120.400 0.170 0.000 2.366 45 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 45 K C 0.828 177.442 176.600 0.022 0.000 1.044 45 K CA 0.389 56.732 56.287 0.093 0.000 0.973 45 K CB 0.309 32.842 32.500 0.055 0.000 0.767 45 K HN 0.051 nan 8.250 nan 0.000 0.475 46 A N 1.214 124.062 122.820 0.045 0.000 2.239 46 A HA 0.237 4.557 4.320 -0.000 0.000 0.303 46 A C 0.072 177.625 177.584 -0.052 0.000 1.114 46 A CA -0.444 51.591 52.037 -0.003 0.000 0.871 46 A CB 0.678 19.695 19.000 0.030 0.000 1.201 46 A HN 0.115 nan 8.150 nan 0.000 0.506 47 S N -0.911 114.747 115.700 -0.070 0.000 2.558 47 S HA -0.006 4.464 4.470 -0.000 0.000 0.293 47 S C 0.365 175.000 174.600 0.058 0.000 1.292 47 S CA -0.054 58.084 58.200 -0.103 0.000 1.063 47 S CB -0.151 63.022 63.200 -0.045 0.000 0.831 47 S HN 0.527 nan 8.310 nan 0.000 0.499 48 W N 3.020 124.329 121.300 0.014 0.000 2.800 48 W HA 0.092 4.752 4.660 -0.000 0.000 0.249 48 W C 2.296 178.824 176.519 0.016 0.000 1.294 48 W CA -0.001 57.355 57.345 0.018 0.000 1.402 48 W CB -1.743 27.731 29.460 0.023 0.000 1.126 48 W HN 0.672 nan 8.180 nan 0.000 0.652 49 S N -0.188 115.626 115.700 0.190 0.000 2.423 49 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 49 S C 1.835 176.492 174.600 0.095 0.000 1.014 49 S CA 1.232 59.502 58.200 0.117 0.000 0.965 49 S CB -0.246 62.994 63.200 0.067 0.000 0.785 49 S HN 0.088 nan 8.310 nan 0.000 0.495 50 S N 0.844 116.603 115.700 0.098 0.000 2.561 50 S HA 0.198 4.668 4.470 -0.000 0.000 0.225 50 S C 0.271 174.921 174.600 0.083 0.000 0.977 50 S CA 0.167 58.413 58.200 0.076 0.000 0.926 50 S CB -0.116 63.123 63.200 0.065 0.000 0.769 50 S HN 0.169 nan 8.310 nan 0.000 0.533 51 L N 2.757 124.047 121.223 0.111 0.000 2.350 51 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 51 L C 0.816 177.721 176.870 0.058 0.000 1.099 51 L CA -0.303 54.589 54.840 0.087 0.000 0.808 51 L CB 0.787 42.904 42.059 0.097 0.000 1.149 51 L HN 0.128 nan 8.230 nan 0.000 0.442 52 S N 3.025 118.749 115.700 0.040 0.000 2.617 52 S HA 0.308 4.778 4.470 -0.000 0.000 0.269 52 S C 1.485 176.097 174.600 0.020 0.000 1.292 52 S CA -0.771 57.446 58.200 0.028 0.000 1.010 52 S CB 0.888 64.102 63.200 0.023 0.000 0.944 52 S HN 0.389 nan 8.310 nan 0.000 0.536 53 I N 1.453 122.032 120.570 0.015 0.000 2.118 53 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 53 I C 2.043 178.164 176.117 0.006 0.000 1.070 53 I CA 1.559 62.863 61.300 0.006 0.000 1.327 53 I CB -1.624 36.377 38.000 0.002 0.000 1.034 53 I HN 0.691 nan 8.210 nan 0.000 0.405 54 D N 0.530 120.935 120.400 0.009 0.000 2.149 54 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 54 D C 2.200 178.510 176.300 0.016 0.000 0.990 54 D CA 1.123 55.130 54.000 0.012 0.000 0.839 54 D CB -0.107 40.701 40.800 0.013 0.000 0.948 54 D HN 0.480 nan 8.370 nan 0.000 0.460 55 E N 0.183 120.392 120.200 0.015 0.000 2.152 55 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 55 E C 1.993 178.598 176.600 0.007 0.000 0.983 55 E CA 0.609 57.018 56.400 0.015 0.000 0.818 55 E CB 0.141 29.853 29.700 0.019 0.000 0.758 55 E HN 0.232 nan 8.360 nan 0.000 0.467 56 K N 0.320 120.720 120.400 -0.000 0.000 2.057 56 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 56 K C 2.118 178.733 176.600 0.026 0.000 1.050 56 K CA 0.836 57.112 56.287 -0.019 0.000 0.935 56 K CB 0.024 32.505 32.500 -0.032 0.000 0.715 56 K HN -0.041 nan 8.250 nan 0.000 0.439 57 V N 1.639 121.571 119.914 0.031 0.000 2.343 57 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 57 V C 2.244 178.405 176.094 0.111 0.000 1.051 57 V CA 1.743 64.082 62.300 0.065 0.000 1.036 57 V CB -0.315 31.528 31.823 0.032 0.000 0.654 57 V HN 0.378 nan 8.190 nan 0.000 0.451 58 E N -0.224 120.014 120.200 0.064 0.000 2.150 58 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 58 E C 2.245 178.873 176.600 0.047 0.000 0.985 58 E CA 0.976 57.409 56.400 0.055 0.000 0.814 58 E CB -0.035 29.681 29.700 0.027 0.000 0.752 58 E HN 0.551 nan 8.360 nan 0.000 0.466 59 L N -0.039 121.204 121.223 0.033 0.000 2.093 59 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 59 L C 2.429 179.312 176.870 0.020 0.000 1.085 59 L CA 1.089 55.925 54.840 -0.007 0.000 0.755 59 L CB -0.446 41.579 42.059 -0.056 0.000 0.904 59 L HN 0.271 nan 8.230 nan 0.000 0.435 60 Y N 0.784 121.085 120.300 0.002 0.000 2.145 60 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 60 Y C 2.659 178.636 175.900 0.128 0.000 1.145 60 Y CA 1.448 59.613 58.100 0.108 0.000 1.148 60 Y CB 0.005 38.543 38.460 0.130 0.000 0.981 60 Y HN -0.021 nan 8.280 nan 0.000 0.507 61 R N 0.242 120.881 120.500 0.232 0.000 2.237 61 R HA -0.070 4.270 4.340 -0.000 0.000 0.219 61 R C 2.134 178.469 176.300 0.057 0.000 1.080 61 R CA 0.905 57.102 56.100 0.162 0.000 0.995 61 R CB -0.793 29.609 30.300 0.170 0.000 0.875 61 R HN 0.459 nan 8.270 nan 0.000 0.462 62 L N 0.040 121.238 121.223 -0.040 0.000 2.162 62 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 62 L C 2.322 179.070 176.870 -0.204 0.000 1.086 62 L CA 0.923 55.699 54.840 -0.107 0.000 0.778 62 L CB -0.197 41.798 42.059 -0.106 0.000 0.928 62 L HN -0.011 nan 8.230 nan 0.000 0.446 63 K N 0.285 120.469 120.400 -0.361 0.000 2.067 63 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 63 K C 0.119 176.226 176.600 -0.823 0.000 1.048 63 K CA 1.033 56.898 56.287 -0.704 0.000 0.954 63 K CB 0.054 31.910 32.500 -1.074 0.000 0.737 63 K HN -0.011 nan 8.250 nan 0.000 0.444 64 F N -0.038 119.778 119.950 -0.223 0.000 2.538 64 F HA 0.382 4.909 4.527 -0.000 0.000 0.325 64 F C 1.239 176.887 175.800 -0.254 0.000 1.066 64 F CA -1.043 56.863 58.000 -0.158 0.000 0.946 64 F CB 1.787 40.553 39.000 -0.390 0.000 1.199 64 F HN -0.248 nan 8.300 nan 0.000 0.473 65 K N 0.472 120.782 120.400 -0.150 0.000 2.056 65 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 65 K C -0.242 176.337 176.600 -0.035 0.000 1.035 65 K CA 0.896 56.891 56.287 -0.487 0.000 0.955 65 K CB 0.212 32.297 32.500 -0.692 0.000 0.769 65 K HN 0.687 nan 8.250 nan 0.000 0.447 66 E N 0.613 120.880 120.200 0.111 0.000 2.244 66 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 66 E C -0.912 175.838 176.600 0.249 0.000 0.914 66 E CA -0.807 55.681 56.400 0.146 0.000 0.794 66 E CB 2.020 31.762 29.700 0.070 0.000 1.210 66 E HN 0.300 nan 8.360 nan 0.000 0.414 67 S N 0.537 116.393 115.700 0.261 0.000 2.655 67 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 67 S C 0.686 175.434 174.600 0.247 0.000 1.240 67 S CA -0.524 57.855 58.200 0.298 0.000 0.986 67 S CB 0.325 63.588 63.200 0.105 0.000 0.985 67 S HN 0.426 nan 8.310 nan 0.000 0.562 68 F N 0.898 120.846 119.950 -0.002 0.000 2.134 68 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 68 F C 2.832 178.626 175.800 -0.010 0.000 1.097 68 F CA 1.150 59.140 58.000 -0.016 0.000 1.264 68 F CB -1.373 37.605 39.000 -0.036 0.000 1.001 68 F HN 0.763 nan 8.300 nan 0.000 0.479 69 A N -0.212 122.710 122.820 0.169 0.000 1.883 69 A HA -0.241 4.080 4.320 -0.000 0.000 0.217 69 A C 2.166 179.782 177.584 0.054 0.000 1.186 69 A CA 2.050 54.137 52.037 0.083 0.000 0.624 69 A CB -0.857 18.170 19.000 0.046 0.000 0.822 69 A HN 0.437 nan 8.150 nan 0.000 0.444 70 E N -0.563 119.670 120.200 0.055 0.000 2.047 70 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 70 E C 2.198 178.808 176.600 0.016 0.000 0.987 70 E CA 1.621 58.044 56.400 0.037 0.000 0.799 70 E CB -0.306 29.423 29.700 0.050 0.000 0.752 70 E HN 0.894 nan 8.360 nan 0.000 0.449 71 M N -0.137 119.458 119.600 -0.008 0.000 2.394 71 M HA 0.030 4.510 4.480 -0.000 0.000 0.264 71 M C 0.640 176.908 176.300 -0.053 0.000 1.073 71 M CA 1.293 56.562 55.300 -0.051 0.000 1.111 71 M CB 0.181 32.706 32.600 -0.125 0.000 1.401 71 M HN -0.160 nan 8.290 nan 0.000 0.448 72 N N 2.212 120.892 118.700 -0.033 0.000 2.276 72 N HA 0.107 4.847 4.740 -0.000 0.000 0.212 72 N C -0.358 175.156 175.510 0.008 0.000 1.127 72 N CA 0.007 53.048 53.050 -0.016 0.000 0.834 72 N CB -0.146 38.343 38.487 0.002 0.000 1.014 72 N HN 0.592 nan 8.380 nan 0.000 0.491 73 R N 0.599 121.106 120.500 0.013 0.000 2.537 73 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 73 R C 0.319 176.636 176.300 0.028 0.000 1.058 73 R CA -0.325 55.789 56.100 0.023 0.000 1.057 73 R CB 0.296 30.611 30.300 0.024 0.000 0.973 73 R HN -0.074 nan 8.270 nan 0.000 0.438 74 S N 1.515 117.238 115.700 0.038 0.000 2.632 74 S HA 0.365 4.835 4.470 -0.000 0.000 0.267 74 S C 0.313 174.958 174.600 0.074 0.000 1.276 74 S CA -0.213 58.019 58.200 0.054 0.000 0.998 74 S CB 1.502 64.734 63.200 0.054 0.000 0.953 74 S HN 0.876 nan 8.310 nan 0.000 0.547 75 T N -1.663 112.956 114.554 0.107 0.000 2.742 75 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 75 T C -0.048 174.757 174.700 0.176 0.000 1.025 75 T CA -1.016 61.149 62.100 0.108 0.000 1.020 75 T CB 0.939 69.850 68.868 0.072 0.000 1.317 75 T HN 0.454 nan 8.240 nan 0.000 0.538 76 N N 0.053 118.802 118.700 0.083 0.000 2.268 76 N HA 0.094 4.834 4.740 -0.000 0.000 0.204 76 N C 1.291 176.720 175.510 -0.135 0.000 1.124 76 N CA 0.035 53.068 53.050 -0.029 0.000 0.838 76 N CB 0.215 38.648 38.487 -0.091 0.000 0.994 76 N HN 0.774 nan 8.380 nan 0.000 0.489 77 E N 0.980 121.189 120.200 0.016 0.000 2.118 77 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 77 E C 1.691 178.306 176.600 0.025 0.000 0.992 77 E CA 1.025 57.432 56.400 0.012 0.000 0.804 77 E CB -0.067 29.671 29.700 0.064 0.000 0.741 77 E HN 0.496 nan 8.360 nan 0.000 0.458 78 W N 1.277 122.585 121.300 0.014 0.000 2.342 78 W HA -0.210 4.450 4.660 -0.000 0.000 0.297 78 W C 1.340 177.873 176.519 0.024 0.000 1.213 78 W CA 0.900 58.256 57.345 0.018 0.000 1.251 78 W CB -0.710 28.759 29.460 0.016 0.000 1.136 78 W HN -0.046 nan 8.180 nan 0.000 0.526 79 K N 0.575 120.442 120.400 -0.889 0.000 2.032 79 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 79 K C 2.244 178.651 176.600 -0.321 0.000 1.048 79 K CA 2.690 58.459 56.287 -0.863 0.000 0.927 79 K CB -0.651 31.297 32.500 -0.919 0.000 0.712 79 K HN 0.029 nan 8.250 nan 0.000 0.441 80 T N 1.126 115.547 114.554 -0.221 0.000 2.746 80 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 80 T C 2.086 176.779 174.700 -0.011 0.000 1.039 80 T CA 1.195 63.237 62.100 -0.096 0.000 1.142 80 T CB -0.221 68.604 68.868 -0.071 0.000 0.866 80 T HN -0.056 nan 8.240 nan 0.000 0.444 81 V N 1.223 121.149 119.914 0.020 0.000 2.237 81 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 81 V C 2.696 178.853 176.094 0.105 0.000 1.046 81 V CA 1.434 63.781 62.300 0.077 0.000 1.007 81 V CB -0.747 31.137 31.823 0.102 0.000 0.638 81 V HN 0.302 nan 8.190 nan 0.000 0.445 82 V N 0.870 120.855 119.914 0.119 0.000 2.295 82 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 82 V C 2.639 178.799 176.094 0.110 0.000 1.049 82 V CA 2.220 64.604 62.300 0.141 0.000 1.024 82 V CB -1.459 30.494 31.823 0.217 0.000 0.648 82 V HN 0.622 nan 8.190 nan 0.000 0.447 83 G N -0.464 108.370 108.800 0.057 0.000 2.418 83 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 83 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 83 G C 1.752 176.725 174.900 0.122 0.000 1.158 83 G CA 1.050 46.184 45.100 0.056 0.000 0.771 83 G HN 0.611 nan 8.290 nan 0.000 0.545 84 A N 1.075 123.979 122.820 0.139 0.000 1.930 84 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 84 A C 2.804 180.636 177.584 0.413 0.000 1.175 84 A CA 2.065 54.257 52.037 0.258 0.000 0.627 84 A CB -0.718 18.432 19.000 0.250 0.000 0.815 84 A HN 0.738 nan 8.150 nan 0.000 0.443 85 A N -0.258 122.735 122.820 0.288 0.000 1.877 85 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 85 A C 2.254 179.979 177.584 0.234 0.000 1.186 85 A CA 1.866 54.062 52.037 0.265 0.000 0.620 85 A CB -0.573 18.525 19.000 0.163 0.000 0.822 85 A HN 0.530 nan 8.150 nan 0.000 0.443 86 M N -1.980 117.727 119.600 0.177 0.000 2.213 86 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 86 M C 2.109 178.463 176.300 0.089 0.000 1.062 86 M CA 1.578 56.951 55.300 0.120 0.000 1.105 86 M CB -0.420 32.241 32.600 0.102 0.000 1.385 86 M HN 0.574 nan 8.290 nan 0.000 0.417 87 F N 0.699 120.659 119.950 0.018 0.000 2.113 87 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 87 F C 1.695 177.432 175.800 -0.105 0.000 1.103 87 F CA 1.573 59.514 58.000 -0.099 0.000 1.248 87 F CB -0.403 38.451 39.000 -0.244 0.000 0.999 87 F HN -0.078 nan 8.300 nan 0.000 0.475 88 F N 0.350 120.244 119.950 -0.094 0.000 2.234 88 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 88 F C 2.252 178.027 175.800 -0.041 0.000 1.087 88 F CA 1.147 59.094 58.000 -0.088 0.000 1.340 88 F CB -0.512 38.536 39.000 0.080 0.000 1.031 88 F HN -0.048 nan 8.300 nan 0.000 0.500 89 I N -0.509 120.132 120.570 0.119 0.000 2.439 89 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 89 I C 2.673 178.774 176.117 -0.028 0.000 1.139 89 I CA 1.251 62.588 61.300 0.062 0.000 1.438 89 I CB -0.895 37.144 38.000 0.064 0.000 1.085 89 I HN 0.173 nan 8.210 nan 0.000 0.427 90 G N 0.655 109.389 108.800 -0.110 0.000 2.394 90 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.215 90 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.215 90 G C 1.581 176.357 174.900 -0.207 0.000 1.165 90 G CA 0.292 45.298 45.100 -0.156 0.000 0.784 90 G HN 0.358 nan 8.290 nan 0.000 0.535 91 F N 2.459 122.132 119.950 -0.461 0.000 2.202 91 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 91 F C 2.670 178.380 175.800 -0.150 0.000 1.082 91 F CA 2.024 59.801 58.000 -0.372 0.000 1.313 91 F CB -0.489 38.208 39.000 -0.505 0.000 1.024 91 F HN 0.102 nan 8.300 nan 0.000 0.495 92 T N 0.606 115.027 114.554 -0.223 0.000 2.720 92 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 92 T C 2.240 176.805 174.700 -0.225 0.000 1.037 92 T CA 1.438 63.415 62.100 -0.204 0.000 1.144 92 T CB -0.830 68.019 68.868 -0.032 0.000 0.864 92 T HN 0.393 nan 8.240 nan 0.000 0.444 93 A N 1.087 123.804 122.820 -0.172 0.000 2.019 93 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 93 A C 2.276 179.773 177.584 -0.143 0.000 1.164 93 A CA 1.033 52.999 52.037 -0.119 0.000 0.644 93 A CB -0.751 18.199 19.000 -0.083 0.000 0.805 93 A HN 0.491 nan 8.150 nan 0.000 0.449 94 L N -0.784 120.287 121.223 -0.253 0.000 2.056 94 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 94 L C 2.478 179.239 176.870 -0.182 0.000 1.078 94 L CA 0.929 55.634 54.840 -0.225 0.000 0.749 94 L CB -0.564 41.303 42.059 -0.320 0.000 0.901 94 L HN 0.381 nan 8.230 nan 0.000 0.433 95 L N -0.476 120.553 121.223 -0.325 0.000 2.083 95 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 95 L C 2.500 179.385 176.870 0.024 0.000 1.083 95 L CA 1.128 55.859 54.840 -0.182 0.000 0.752 95 L CB -0.433 41.465 42.059 -0.267 0.000 0.899 95 L HN 0.284 nan 8.230 nan 0.000 0.433 96 L N -0.520 120.692 121.223 -0.018 0.000 2.141 96 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 96 L C 2.446 179.356 176.870 0.067 0.000 1.094 96 L CA 1.127 55.988 54.840 0.034 0.000 0.763 96 L CB -0.266 41.799 42.059 0.009 0.000 0.908 96 L HN 0.209 nan 8.230 nan 0.000 0.437 97 I N -1.518 119.083 120.570 0.052 0.000 2.252 97 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 97 I C 2.366 178.549 176.117 0.111 0.000 1.102 97 I CA 1.473 62.804 61.300 0.052 0.000 1.385 97 I CB -0.306 37.702 38.000 0.013 0.000 1.064 97 I HN 0.372 nan 8.210 nan 0.000 0.414 98 W N 2.080 123.376 121.300 -0.007 0.000 2.358 98 W HA -0.247 4.413 4.660 -0.000 0.000 0.303 98 W C 2.538 179.130 176.519 0.121 0.000 1.208 98 W CA 2.030 59.437 57.345 0.104 0.000 1.274 98 W CB -0.071 29.436 29.460 0.079 0.000 1.138 98 W HN 0.119 nan 8.180 nan 0.000 0.515 99 E N 0.580 120.966 120.200 0.310 0.000 2.031 99 E HA -0.336 4.014 4.350 -0.000 0.000 0.193 99 E C 2.122 178.614 176.600 -0.181 0.000 0.994 99 E CA 1.782 58.206 56.400 0.040 0.000 0.800 99 E CB -0.292 29.408 29.700 -0.001 0.000 0.752 99 E HN 0.051 nan 8.360 nan 0.000 0.447 100 K N -0.003 120.381 120.400 -0.026 0.000 2.103 100 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 100 K C 2.004 178.572 176.600 -0.054 0.000 1.048 100 K CA 2.109 58.435 56.287 0.066 0.000 0.930 100 K CB -0.516 32.041 32.500 0.097 0.000 0.716 100 K HN 0.261 nan 8.250 nan 0.000 0.444 101 H N -1.819 117.090 119.070 -0.267 0.000 2.333 101 H HA -0.025 4.531 4.556 -0.000 0.000 0.302 101 H C 0.962 175.915 175.328 -0.624 0.000 1.075 101 H CA 2.108 57.874 56.048 -0.470 0.000 1.348 101 H CB 0.074 29.457 29.762 -0.631 0.000 1.393 101 H HN 0.272 nan 8.280 nan 0.000 0.509 102 Y N -1.674 118.323 120.300 -0.506 0.000 2.507 102 Y HA 0.136 4.686 4.550 -0.000 0.000 0.263 102 Y C 2.041 177.643 175.900 -0.497 0.000 1.093 102 Y CA 0.409 58.128 58.100 -0.635 0.000 1.285 102 Y CB 0.687 38.467 38.460 -1.134 0.000 1.115 102 Y HN 0.085 nan 8.280 nan 0.000 0.533 103 V N -2.317 117.407 119.914 -0.318 0.000 2.690 103 V HA -0.026 4.094 4.120 -0.000 0.000 0.240 103 V C 0.265 176.289 176.094 -0.116 0.000 1.078 103 V CA 0.076 62.238 62.300 -0.230 0.000 1.102 103 V CB -0.369 31.272 31.823 -0.305 0.000 0.800 103 V HN 0.063 nan 8.190 nan 0.000 0.479 104 Y N 1.062 121.303 120.300 -0.097 0.000 2.377 104 Y HA 0.467 5.017 4.550 -0.000 0.000 0.330 104 Y C 1.173 177.005 175.900 -0.113 0.000 1.108 104 Y CA -0.096 57.950 58.100 -0.090 0.000 1.308 104 Y CB 0.816 39.224 38.460 -0.086 0.000 1.216 104 Y HN 0.271 nan 8.280 nan 0.000 0.518 105 G N 3.890 112.749 108.800 0.097 0.000 2.531 105 G HA2 0.420 4.380 3.960 -0.000 0.000 0.281 105 G HA3 0.420 4.380 3.960 -0.000 0.000 0.281 105 G C -2.490 172.386 174.900 -0.039 0.000 1.382 105 G CA -1.227 43.872 45.100 -0.002 0.000 1.045 105 G HN 0.430 nan 8.290 nan 0.000 0.533 106 P HA 0.265 nan 4.420 nan 0.000 0.275 106 P C 0.157 177.403 177.300 -0.090 0.000 1.228 106 P CA -0.193 62.865 63.100 -0.070 0.000 0.786 106 P CB 1.181 32.853 31.700 -0.047 0.000 0.927 107 I N -0.327 120.165 120.570 -0.129 0.000 3.021 107 I HA 0.453 4.623 4.170 -0.000 0.000 0.303 107 I C -2.190 173.902 176.117 -0.042 0.000 1.044 107 I CA -2.629 58.574 61.300 -0.161 0.000 1.266 107 I CB -0.888 36.893 38.000 -0.364 0.000 1.447 107 I HN 0.131 nan 8.210 nan 0.000 0.593 108 P HA 0.003 nan 4.420 nan 0.000 0.267 108 P C -0.149 177.134 177.300 -0.029 0.000 1.201 108 P CA 0.248 63.348 63.100 -0.000 0.000 0.775 108 P CB 0.237 31.920 31.700 -0.028 0.000 0.854 109 H N -0.972 118.014 119.070 -0.140 0.000 2.518 109 H HA -0.101 4.455 4.556 -0.000 0.000 0.289 109 H C 1.161 176.250 175.328 -0.399 0.000 1.051 109 H CA 1.555 57.484 56.048 -0.198 0.000 1.280 109 H CB -1.138 28.494 29.762 -0.215 0.000 1.380 109 H HN 0.341 nan 8.280 nan 0.000 0.566 110 T N -2.871 110.997 114.554 -1.143 0.000 3.098 110 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 110 T C 0.998 175.261 174.700 -0.728 0.000 1.145 110 T CA 0.522 61.754 62.100 -1.447 0.000 1.092 110 T CB -0.613 67.439 68.868 -1.360 0.000 0.908 110 T HN 0.379 nan 8.240 nan 0.000 0.526 111 F N 1.290 121.085 119.950 -0.258 0.000 2.727 111 F HA 0.396 4.923 4.527 -0.000 0.000 0.302 111 F C 1.086 176.890 175.800 0.007 0.000 1.097 111 F CA -0.838 57.113 58.000 -0.082 0.000 1.330 111 F CB -0.105 38.839 39.000 -0.093 0.000 1.084 111 F HN 0.164 nan 8.300 nan 0.000 0.578 112 E N 1.081 121.379 120.200 0.164 0.000 2.415 112 E HA -0.083 4.267 4.350 -0.000 0.000 0.262 112 E C 1.291 178.008 176.600 0.195 0.000 1.038 112 E CA 0.035 56.540 56.400 0.175 0.000 0.921 112 E CB 0.620 30.435 29.700 0.192 0.000 0.950 112 E HN 0.306 nan 8.360 nan 0.000 0.438 113 E N 2.757 123.047 120.200 0.150 0.000 2.097 113 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 113 E C 1.690 178.371 176.600 0.135 0.000 1.000 113 E CA 1.678 58.157 56.400 0.132 0.000 0.804 113 E CB 0.149 29.908 29.700 0.098 0.000 0.740 113 E HN 0.619 nan 8.360 nan 0.000 0.454 114 E N -0.114 120.170 120.200 0.140 0.000 2.072 114 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 114 E C 1.830 178.504 176.600 0.122 0.000 0.985 114 E CA 0.972 57.439 56.400 0.112 0.000 0.801 114 E CB -0.361 29.397 29.700 0.097 0.000 0.750 114 E HN 0.492 nan 8.360 nan 0.000 0.452 115 W N 1.093 122.410 121.300 0.028 0.000 2.335 115 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 115 W C 1.817 178.325 176.519 -0.019 0.000 1.213 115 W CA 1.378 58.728 57.345 0.010 0.000 1.274 115 W CB -0.435 29.032 29.460 0.012 0.000 1.148 115 W HN 0.004 nan 8.180 nan 0.000 0.498 116 V N 1.607 121.689 119.914 0.280 0.000 2.392 116 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 116 V C 2.678 178.822 176.094 0.084 0.000 1.059 116 V CA 2.274 64.676 62.300 0.171 0.000 1.051 116 V CB -1.571 30.346 31.823 0.157 0.000 0.658 116 V HN 0.251 nan 8.190 nan 0.000 0.455 117 A N -0.415 122.442 122.820 0.063 0.000 1.898 117 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 117 A C 2.307 179.862 177.584 -0.048 0.000 1.181 117 A CA 1.804 53.859 52.037 0.029 0.000 0.620 117 A CB -0.358 18.662 19.000 0.033 0.000 0.819 117 A HN 0.542 nan 8.150 nan 0.000 0.442 118 K N -0.786 119.542 120.400 -0.119 0.000 2.062 118 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 118 K C 2.390 178.853 176.600 -0.227 0.000 1.051 118 K CA 1.428 57.590 56.287 -0.209 0.000 0.941 118 K CB -0.167 32.139 32.500 -0.324 0.000 0.719 118 K HN 0.657 nan 8.250 nan 0.000 0.440 119 Q N 0.590 120.240 119.800 -0.249 0.000 2.084 119 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 119 Q C 1.655 177.614 176.000 -0.068 0.000 0.978 119 Q CA 1.859 57.561 55.803 -0.169 0.000 0.844 119 Q CB 0.038 28.736 28.738 -0.066 0.000 0.898 119 Q HN 0.207 nan 8.270 nan 0.000 0.426 120 T N 0.732 115.284 114.554 -0.003 0.000 2.777 120 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 120 T C 1.619 176.308 174.700 -0.018 0.000 1.040 120 T CA 1.501 63.662 62.100 0.100 0.000 1.141 120 T CB -0.156 68.825 68.868 0.188 0.000 0.868 120 T HN 0.310 nan 8.240 nan 0.000 0.444 121 K N 0.972 121.298 120.400 -0.123 0.000 2.026 121 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 121 K C 2.508 179.017 176.600 -0.152 0.000 1.048 121 K CA 1.233 57.392 56.287 -0.212 0.000 0.929 121 K CB -0.096 32.288 32.500 -0.193 0.000 0.713 121 K HN 0.124 nan 8.250 nan 0.000 0.439 122 R N 0.316 120.745 120.500 -0.119 0.000 2.091 122 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 122 R C 2.276 178.542 176.300 -0.057 0.000 1.136 122 R CA 1.964 58.007 56.100 -0.095 0.000 0.959 122 R CB -0.157 30.074 30.300 -0.114 0.000 0.856 122 R HN 0.260 nan 8.270 nan 0.000 0.437 123 M N 0.131 119.708 119.600 -0.038 0.000 2.159 123 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 123 M C 2.131 178.488 176.300 0.094 0.000 1.063 123 M CA 1.527 56.819 55.300 -0.013 0.000 1.110 123 M CB -0.114 32.421 32.600 -0.109 0.000 1.374 123 M HN 0.216 nan 8.290 nan 0.000 0.411 124 L N -0.435 120.835 121.223 0.078 0.000 2.156 124 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 124 L C 1.818 178.732 176.870 0.073 0.000 1.095 124 L CA 0.727 55.580 54.840 0.021 0.000 0.770 124 L CB -0.626 41.160 42.059 -0.455 0.000 0.914 124 L HN 0.248 nan 8.230 nan 0.000 0.439 125 D N 0.323 120.721 120.400 -0.003 0.000 2.144 125 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 125 D C 2.106 178.413 176.300 0.012 0.000 0.978 125 D CA 1.358 55.363 54.000 0.008 0.000 0.833 125 D CB -0.027 40.754 40.800 -0.033 0.000 0.961 125 D HN 0.432 nan 8.370 nan 0.000 0.470 126 M N -0.850 118.755 119.600 0.009 0.000 2.563 126 M HA 0.185 4.665 4.480 -0.000 0.000 0.231 126 M C -0.327 175.988 176.300 0.025 0.000 1.136 126 M CA 0.229 55.531 55.300 0.003 0.000 1.026 126 M CB 0.204 32.796 32.600 -0.012 0.000 1.597 126 M HN -0.316 nan 8.290 nan 0.000 0.495 127 K N 1.037 121.479 120.400 0.069 0.000 3.257 127 K HA -0.107 4.213 4.320 -0.000 0.000 0.270 127 K C -0.721 175.956 176.600 0.128 0.000 0.984 127 K CA 0.237 56.592 56.287 0.113 0.000 0.739 127 K CB -2.260 30.252 32.500 0.021 0.000 1.351 127 K HN 0.399 nan 8.250 nan 0.000 0.463 128 V N 0.887 120.887 119.914 0.144 0.000 2.599 128 V HA 0.083 4.203 4.120 -0.000 0.000 0.300 128 V C 1.349 177.565 176.094 0.203 0.000 1.034 128 V CA 1.018 63.378 62.300 0.100 0.000 1.115 128 V CB 0.784 32.580 31.823 -0.046 0.000 0.934 128 V HN 0.723 nan 8.190 nan 0.000 0.485 129 A N 6.525 129.427 122.820 0.137 0.000 2.203 129 A HA -0.112 4.208 4.320 -0.000 0.000 0.279 129 A C -0.702 177.003 177.584 0.200 0.000 1.396 129 A CA 0.663 52.797 52.037 0.161 0.000 0.747 129 A CB -0.950 18.162 19.000 0.187 0.000 1.151 129 A HN 0.825 nan 8.150 nan 0.000 0.345 130 P HA 0.014 nan 4.420 nan 0.000 0.231 130 P C 1.211 178.587 177.300 0.127 0.000 1.168 130 P CA 0.943 64.137 63.100 0.156 0.000 0.779 130 P CB 0.125 31.883 31.700 0.097 0.000 0.844 131 I N -0.617 120.014 120.570 0.103 0.000 2.400 131 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 131 I C 2.499 178.670 176.117 0.089 0.000 1.109 131 I CA 1.521 62.870 61.300 0.082 0.000 1.425 131 I CB -0.389 37.647 38.000 0.060 0.000 1.094 131 I HN -0.105 nan 8.210 nan 0.000 0.425 132 Q N -1.428 118.434 119.800 0.102 0.000 2.451 132 Q HA 0.197 4.537 4.340 -0.000 0.000 0.216 132 Q C 2.039 178.111 176.000 0.121 0.000 0.746 132 Q CA 0.581 56.443 55.803 0.098 0.000 0.940 132 Q CB 0.043 28.825 28.738 0.073 0.000 1.311 132 Q HN 0.386 nan 8.270 nan 0.000 0.481 133 G N 0.268 109.154 108.800 0.143 0.000 2.402 133 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 133 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 133 G C 0.819 175.888 174.900 0.282 0.000 1.162 133 G CA 1.073 46.281 45.100 0.180 0.000 0.777 133 G HN 0.234 nan 8.290 nan 0.000 0.539 134 F N -0.532 119.498 119.950 0.133 0.000 1.881 134 F HA 0.253 4.780 4.527 -0.000 0.000 0.233 134 F C 2.558 178.532 175.800 0.290 0.000 1.186 134 F CA 0.716 58.827 58.000 0.186 0.000 1.298 134 F CB -0.196 38.891 39.000 0.144 0.000 1.756 134 F HN 0.007 nan 8.300 nan 0.000 0.431 135 S N 0.970 116.927 115.700 0.427 0.000 2.419 135 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 135 S C 1.976 176.804 174.600 0.380 0.000 1.016 135 S CA 1.037 59.467 58.200 0.383 0.000 0.974 135 S CB -0.664 62.804 63.200 0.447 0.000 0.786 135 S HN 0.498 nan 8.310 nan 0.000 0.492 136 A N 1.334 124.327 122.820 0.289 0.000 2.121 136 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 136 A C 1.786 179.495 177.584 0.207 0.000 1.154 136 A CA 1.023 53.199 52.037 0.231 0.000 0.679 136 A CB -0.228 18.872 19.000 0.167 0.000 0.795 136 A HN 0.449 nan 8.150 nan 0.000 0.458 137 K N -1.477 119.059 120.400 0.227 0.000 2.417 137 K HA 0.059 4.379 4.320 -0.000 0.000 0.196 137 K C -0.164 176.667 176.600 0.386 0.000 1.023 137 K CA -0.298 56.132 56.287 0.237 0.000 1.122 137 K CB 0.259 32.856 32.500 0.161 0.000 0.850 137 K HN 0.677 nan 8.250 nan 0.000 0.521 138 W N 1.837 123.148 121.300 0.019 0.000 2.573 138 W HA 0.208 4.868 4.660 -0.000 0.000 0.326 138 W C -1.330 175.017 176.519 -0.287 0.000 1.049 138 W CA -0.623 56.537 57.345 -0.308 0.000 1.220 138 W CB 1.245 30.254 29.460 -0.751 0.000 1.373 138 W HN -0.105 nan 8.180 nan 0.000 0.507 139 D N 4.575 124.399 120.400 -0.961 0.000 2.380 139 D HA 0.049 4.689 4.640 -0.000 0.000 0.230 139 D C 0.462 176.323 176.300 -0.731 0.000 1.154 139 D CA -0.145 53.498 54.000 -0.596 0.000 0.859 139 D CB 0.470 40.981 40.800 -0.480 0.000 1.045 139 D HN 0.348 nan 8.370 nan 0.000 0.495 140 Y N 1.733 121.942 120.300 -0.153 0.000 2.421 140 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 140 Y C 1.892 177.781 175.900 -0.017 0.000 1.136 140 Y CA 0.717 58.854 58.100 0.062 0.000 1.255 140 Y CB 0.343 38.886 38.460 0.138 0.000 0.991 140 Y HN 0.393 nan 8.280 nan 0.000 0.552 141 D N -0.047 120.374 120.400 0.036 0.000 2.146 141 D HA -0.082 4.558 4.640 -0.000 0.000 0.209 141 D C 1.542 177.800 176.300 -0.070 0.000 0.973 141 D CA 1.113 55.113 54.000 -0.000 0.000 0.860 141 D CB -0.239 40.558 40.800 -0.005 0.000 1.015 141 D HN 0.254 nan 8.370 nan 0.000 0.465 142 K N 0.964 121.273 120.400 -0.152 0.000 2.525 142 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 142 K C 0.252 176.702 176.600 -0.250 0.000 1.029 142 K CA -0.068 56.112 56.287 -0.179 0.000 1.029 142 K CB -0.091 32.293 32.500 -0.193 0.000 0.814 142 K HN 0.137 nan 8.250 nan 0.000 0.503 143 N N 1.903 120.416 118.700 -0.312 0.000 2.714 143 N HA -0.206 4.534 4.740 -0.000 0.000 0.253 143 N C -1.293 173.846 175.510 -0.619 0.000 1.024 143 N CA 0.902 53.774 53.050 -0.296 0.000 0.726 143 N CB -0.621 37.850 38.487 -0.027 0.000 0.908 143 N HN 0.590 nan 8.380 nan 0.000 0.542 144 E N -0.981 118.394 120.200 -1.375 0.000 2.437 144 E HA 0.254 4.604 4.350 -0.000 0.000 0.280 144 E C -1.113 174.466 176.600 -1.701 0.000 1.044 144 E CA -1.021 54.553 56.400 -1.376 0.000 0.826 144 E CB 0.206 29.584 29.700 -0.536 0.000 1.358 144 E HN 0.193 nan 8.360 nan 0.000 0.459 145 W N 1.785 122.616 121.300 -0.781 0.000 2.251 145 W HA 0.203 4.863 4.660 -0.000 0.000 0.327 145 W C 0.498 176.818 176.519 -0.331 0.000 1.361 145 W CA -0.270 56.855 57.345 -0.367 0.000 1.234 145 W CB 0.618 30.035 29.460 -0.072 0.000 1.212 145 W HN 0.187 nan 8.180 nan 0.000 0.557 146 K N 3.937 124.336 120.400 -0.002 0.000 2.484 146 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 146 K C 0.360 176.965 176.600 0.008 0.000 1.013 146 K CA 0.032 56.294 56.287 -0.041 0.000 1.029 146 K CB 0.434 32.930 32.500 -0.006 0.000 0.902 146 K HN 0.333 nan 8.250 nan 0.000 0.481 147 K N 0.000 120.386 120.400 -0.024 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 147 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543