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 2dyr_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 0.000 174.584 174.600 -0.027 0.000 1.055 4 S CA 0.000 58.097 58.200 -0.171 0.000 1.107 4 S CB 0.000 63.080 63.200 -0.200 0.000 0.593 5 V N 4.093 123.988 119.914 -0.032 0.000 2.348 5 V HA 0.491 4.611 4.120 -0.000 0.000 0.270 5 V C -0.269 175.829 176.094 0.007 0.000 1.037 5 V CA -0.337 61.961 62.300 -0.003 0.000 0.872 5 V CB 1.001 32.818 31.823 -0.010 0.000 1.002 5 V HN 0.316 nan 8.190 nan 0.000 0.464 6 V N 5.986 125.916 119.914 0.026 0.000 2.607 6 V HA 0.433 4.553 4.120 -0.000 0.000 0.289 6 V C 0.266 176.379 176.094 0.031 0.000 1.053 6 V CA -0.757 61.564 62.300 0.035 0.000 0.996 6 V CB 1.318 33.174 31.823 0.055 0.000 0.995 6 V HN 0.789 nan 8.190 nan 0.000 0.476 7 K N 2.085 122.503 120.400 0.031 0.000 2.267 7 K HA 0.475 4.795 4.320 -0.000 0.000 0.246 7 K C 0.889 177.521 176.600 0.053 0.000 0.954 7 K CA -0.686 55.621 56.287 0.033 0.000 0.824 7 K CB 1.932 34.444 32.500 0.021 0.000 1.167 7 K HN 0.534 nan 8.250 nan 0.000 0.431 8 S N 1.633 117.370 115.700 0.060 0.000 2.359 8 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 8 S C 1.340 176.040 174.600 0.167 0.000 1.039 8 S CA 1.705 59.961 58.200 0.093 0.000 1.042 8 S CB -0.147 63.094 63.200 0.069 0.000 0.915 8 S HN 0.762 nan 8.310 nan 0.000 0.439 9 E N 1.095 121.370 120.200 0.126 0.000 2.505 9 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 9 E C -0.380 176.193 176.600 -0.045 0.000 1.111 9 E CA 0.500 56.972 56.400 0.120 0.000 0.887 9 E CB -0.305 29.431 29.700 0.060 0.000 0.913 9 E HN 0.328 nan 8.360 nan 0.000 0.517 10 D N 0.587 120.985 120.400 -0.003 0.000 2.388 10 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 10 D C 1.091 177.351 176.300 -0.066 0.000 1.133 10 D CA -0.178 53.780 54.000 -0.070 0.000 0.831 10 D CB -0.306 40.487 40.800 -0.012 0.000 0.962 10 D HN 0.423 nan 8.370 nan 0.000 0.502 11 Y N -0.067 120.238 120.300 0.008 0.000 2.403 11 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 11 Y C 1.880 177.783 175.900 0.004 0.000 1.143 11 Y CA 0.908 59.012 58.100 0.005 0.000 1.257 11 Y CB -0.544 37.917 38.460 0.002 0.000 0.984 11 Y HN -0.046 nan 8.280 nan 0.000 0.550 12 A N 0.845 123.365 122.820 -0.501 0.000 2.218 12 A HA 0.299 4.619 4.320 -0.000 0.000 0.209 12 A C 0.639 178.148 177.584 -0.125 0.000 1.168 12 A CA -0.175 51.697 52.037 -0.275 0.000 0.804 12 A CB -0.506 18.244 19.000 -0.417 0.000 0.834 12 A HN 0.386 nan 8.150 nan 0.000 0.482 13 L N 0.316 121.476 121.223 -0.106 0.000 2.360 13 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 13 L C -2.329 174.540 176.870 -0.001 0.000 1.057 13 L CA -2.301 52.511 54.840 -0.047 0.000 0.803 13 L CB 0.845 42.875 42.059 -0.049 0.000 1.207 13 L HN -0.038 nan 8.230 nan 0.000 0.445 14 P HA 0.038 nan 4.420 nan 0.000 0.264 14 P C -0.958 176.375 177.300 0.056 0.000 1.183 14 P CA 0.084 63.207 63.100 0.039 0.000 0.763 14 P CB 0.613 32.339 31.700 0.044 0.000 0.807 15 S N 2.031 117.773 115.700 0.069 0.000 2.715 15 S HA 0.539 5.009 4.470 -0.000 0.000 0.307 15 S C -1.214 173.468 174.600 0.137 0.000 1.119 15 S CA -0.828 57.433 58.200 0.102 0.000 0.937 15 S CB 0.910 64.159 63.200 0.081 0.000 1.150 15 S HN 0.357 nan 8.310 nan 0.000 0.521 16 Y N 1.170 121.512 120.300 0.070 0.000 2.310 16 Y HA 0.591 5.141 4.550 -0.000 0.000 0.326 16 Y C -0.460 175.489 175.900 0.081 0.000 1.151 16 Y CA -0.399 57.756 58.100 0.092 0.000 1.195 16 Y CB 1.136 39.659 38.460 0.104 0.000 1.210 16 Y HN 0.781 nan 8.280 nan 0.000 0.483 17 V N 2.122 121.654 119.914 -0.637 0.000 2.932 17 V HA 0.474 4.594 4.120 -0.000 0.000 0.307 17 V C -1.561 174.264 176.094 -0.449 0.000 1.147 17 V CA -1.003 61.089 62.300 -0.347 0.000 0.951 17 V CB 2.116 33.840 31.823 -0.165 0.000 1.031 17 V HN 0.699 nan 8.190 nan 0.000 0.426 18 D N 3.780 124.056 120.400 -0.206 0.000 2.443 18 D HA 0.542 5.182 4.640 -0.000 0.000 0.221 18 D C -0.279 175.919 176.300 -0.169 0.000 1.097 18 D CA -0.007 53.902 54.000 -0.152 0.000 0.865 18 D CB 1.121 41.903 40.800 -0.029 0.000 1.034 18 D HN 0.559 nan 8.370 nan 0.000 0.511 19 R N 1.742 122.130 120.500 -0.186 0.000 2.621 19 R HA 0.321 4.661 4.340 -0.000 0.000 0.284 19 R C 1.076 177.236 176.300 -0.233 0.000 0.998 19 R CA -0.674 55.328 56.100 -0.164 0.000 0.895 19 R CB 2.228 32.500 30.300 -0.046 0.000 1.195 19 R HN 0.194 nan 8.270 nan 0.000 0.450 20 R N 0.612 120.951 120.500 -0.269 0.000 2.105 20 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 20 R C 0.763 177.120 176.300 0.094 0.000 1.135 20 R CA 1.977 57.968 56.100 -0.181 0.000 0.967 20 R CB -0.030 30.238 30.300 -0.054 0.000 0.861 20 R HN 0.594 nan 8.270 nan 0.000 0.442 21 D N -1.485 118.957 120.400 0.069 0.000 2.339 21 D HA -0.107 4.533 4.640 -0.000 0.000 0.217 21 D C -0.130 176.284 176.300 0.191 0.000 1.050 21 D CA 0.240 54.309 54.000 0.116 0.000 0.856 21 D CB 0.011 40.859 40.800 0.080 0.000 0.922 21 D HN 0.216 nan 8.370 nan 0.000 0.518 22 Y N 1.078 121.380 120.300 0.004 0.000 2.477 22 Y HA 0.249 4.799 4.550 -0.000 0.000 0.340 22 Y C -1.883 174.030 175.900 0.021 0.000 0.987 22 Y CA -2.141 55.960 58.100 0.002 0.000 1.127 22 Y CB 1.213 39.650 38.460 -0.038 0.000 1.139 22 Y HN -0.203 nan 8.280 nan 0.000 0.637 23 P HA -0.166 nan 4.420 nan 0.000 0.217 23 P C -0.018 177.307 177.300 0.042 0.000 1.148 23 P CA 1.384 64.565 63.100 0.135 0.000 0.828 23 P CB 0.750 32.558 31.700 0.181 0.000 0.783 24 L N 0.825 121.996 121.223 -0.087 0.000 2.335 24 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 24 L C -2.272 174.508 176.870 -0.150 0.000 1.037 24 L CA -2.258 52.587 54.840 0.009 0.000 0.895 24 L CB 0.944 43.000 42.059 -0.004 0.000 1.266 24 L HN -0.161 nan 8.230 nan 0.000 0.439 25 P HA 0.037 nan 4.420 nan 0.000 0.270 25 P C 0.105 177.461 177.300 0.093 0.000 1.227 25 P CA -0.266 62.872 63.100 0.063 0.000 0.788 25 P CB 0.898 32.522 31.700 -0.126 0.000 0.926 26 D N -1.001 119.503 120.400 0.173 0.000 2.219 26 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 26 D C 0.765 177.125 176.300 0.099 0.000 0.970 26 D CA 1.144 55.223 54.000 0.132 0.000 0.851 26 D CB -0.160 40.726 40.800 0.143 0.000 0.943 26 D HN 0.241 nan 8.370 nan 0.000 0.488 27 V N -3.448 116.547 119.914 0.134 0.000 3.102 27 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 27 V C -0.463 175.735 176.094 0.174 0.000 1.135 27 V CA -1.473 60.899 62.300 0.121 0.000 1.022 27 V CB 1.679 33.571 31.823 0.114 0.000 1.056 27 V HN -0.035 nan 8.190 nan 0.000 0.436 28 A N 0.170 123.023 122.820 0.054 0.000 2.371 28 A HA 0.505 4.825 4.320 -0.000 0.000 0.257 28 A C 0.882 178.434 177.584 -0.052 0.000 1.089 28 A CA 0.429 52.444 52.037 -0.036 0.000 0.794 28 A CB -0.080 18.846 19.000 -0.124 0.000 1.029 28 A HN 1.415 nan 8.150 nan 0.000 0.488 29 H N 1.513 120.366 119.070 -0.362 0.000 2.319 29 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 29 H C 0.125 175.261 175.328 -0.321 0.000 1.092 29 H CA 2.309 57.977 56.048 -0.633 0.000 1.302 29 H CB -0.039 29.287 29.762 -0.726 0.000 1.373 29 H HN 0.223 nan 8.280 nan 0.000 0.497 30 V N 2.536 122.190 119.914 -0.434 0.000 2.378 30 V HA 0.176 4.296 4.120 -0.000 0.000 0.288 30 V C 0.789 176.754 176.094 -0.214 0.000 1.016 30 V CA -0.200 61.863 62.300 -0.395 0.000 0.840 30 V CB 1.697 33.306 31.823 -0.356 0.000 0.994 30 V HN 0.587 nan 8.190 nan 0.000 0.431 31 K N 3.092 123.393 120.400 -0.165 0.000 2.276 31 K HA 0.193 4.513 4.320 -0.000 0.000 0.198 31 K C 0.427 176.974 176.600 -0.088 0.000 1.052 31 K CA 0.191 56.415 56.287 -0.105 0.000 0.984 31 K CB 0.270 32.725 32.500 -0.074 0.000 0.836 31 K HN 0.554 nan 8.250 nan 0.000 0.490 32 N N 1.392 120.037 118.700 -0.093 0.000 2.444 32 N HA 0.270 5.010 4.740 -0.000 0.000 0.271 32 N C -1.345 174.121 175.510 -0.073 0.000 1.069 32 N CA -0.447 52.560 53.050 -0.071 0.000 0.965 32 N CB 1.106 39.555 38.487 -0.064 0.000 1.092 32 N HN 0.075 nan 8.380 nan 0.000 0.476 33 L N 1.365 122.555 121.223 -0.055 0.000 2.334 33 L HA 0.486 4.826 4.340 -0.000 0.000 0.276 33 L C 0.694 177.542 176.870 -0.036 0.000 1.014 33 L CA -0.852 53.958 54.840 -0.049 0.000 0.815 33 L CB 1.645 43.679 42.059 -0.042 0.000 1.268 33 L HN 0.572 nan 8.230 nan 0.000 0.428 34 S N 1.480 117.161 115.700 -0.033 0.000 2.640 34 S HA 0.384 4.854 4.470 -0.000 0.000 0.262 34 S C 1.181 175.770 174.600 -0.018 0.000 1.232 34 S CA 0.024 58.209 58.200 -0.024 0.000 0.988 34 S CB 1.226 64.413 63.200 -0.022 0.000 1.034 34 S HN 0.694 nan 8.310 nan 0.000 0.569 35 A N 1.107 123.919 122.820 -0.013 0.000 1.902 35 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 35 A C 2.509 180.089 177.584 -0.006 0.000 1.181 35 A CA 2.077 54.108 52.037 -0.009 0.000 0.623 35 A CB -1.735 17.261 19.000 -0.007 0.000 0.818 35 A HN 1.272 nan 8.150 nan 0.000 0.443 36 S N -0.456 115.240 115.700 -0.006 0.000 2.383 36 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 36 S C 1.941 176.539 174.600 -0.004 0.000 1.026 36 S CA 1.342 59.540 58.200 -0.003 0.000 0.981 36 S CB -0.535 62.664 63.200 -0.002 0.000 0.818 36 S HN 0.675 nan 8.310 nan 0.000 0.472 37 Q N 1.183 120.977 119.800 -0.011 0.000 2.079 37 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 37 Q C 2.279 178.271 176.000 -0.013 0.000 0.974 37 Q CA 1.302 57.095 55.803 -0.015 0.000 0.840 37 Q CB -0.214 28.508 28.738 -0.027 0.000 0.898 37 Q HN 0.603 nan 8.270 nan 0.000 0.430 38 K N 0.512 120.905 120.400 -0.012 0.000 2.057 38 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 38 K C 2.114 178.715 176.600 0.001 0.000 1.049 38 K CA 1.181 57.464 56.287 -0.008 0.000 0.931 38 K CB -0.173 32.322 32.500 -0.008 0.000 0.714 38 K HN 0.138 nan 8.250 nan 0.000 0.440 39 A N 1.297 124.119 122.820 0.003 0.000 1.930 39 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 39 A C 2.065 179.660 177.584 0.017 0.000 1.175 39 A CA 1.045 53.088 52.037 0.010 0.000 0.627 39 A CB -0.417 18.588 19.000 0.009 0.000 0.815 39 A HN 0.224 nan 8.150 nan 0.000 0.443 40 L N -0.385 120.847 121.223 0.014 0.000 2.056 40 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 40 L C 2.011 178.898 176.870 0.028 0.000 1.078 40 L CA 1.971 56.822 54.840 0.020 0.000 0.749 40 L CB -0.455 41.609 42.059 0.009 0.000 0.901 40 L HN 0.137 nan 8.230 nan 0.000 0.433 41 K N -0.139 120.272 120.400 0.018 0.000 2.147 41 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 41 K C 2.017 178.645 176.600 0.047 0.000 1.049 41 K CA 0.929 57.231 56.287 0.026 0.000 0.936 41 K CB -0.280 32.225 32.500 0.008 0.000 0.722 41 K HN 0.420 nan 8.250 nan 0.000 0.446 42 E N 0.851 121.073 120.200 0.038 0.000 2.046 42 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 42 E C 1.980 178.615 176.600 0.058 0.000 0.982 42 E CA 0.825 57.249 56.400 0.041 0.000 0.800 42 E CB -0.044 29.672 29.700 0.027 0.000 0.756 42 E HN 0.263 nan 8.360 nan 0.000 0.449 43 K N 1.164 121.601 120.400 0.061 0.000 2.147 43 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 43 K C 1.993 178.673 176.600 0.134 0.000 1.049 43 K CA 1.354 57.687 56.287 0.078 0.000 0.936 43 K CB -0.008 32.532 32.500 0.067 0.000 0.722 43 K HN 0.028 nan 8.250 nan 0.000 0.446 44 E N 0.683 120.978 120.200 0.157 0.000 2.333 44 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 44 E C 1.041 177.850 176.600 0.348 0.000 1.007 44 E CA 0.959 57.533 56.400 0.290 0.000 0.845 44 E CB 0.208 30.023 29.700 0.191 0.000 0.766 44 E HN 0.274 nan 8.360 nan 0.000 0.507 45 K N -0.010 120.492 120.400 0.170 0.000 2.432 45 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 45 K C 0.779 177.388 176.600 0.015 0.000 1.038 45 K CA 0.329 56.671 56.287 0.092 0.000 0.986 45 K CB 0.408 32.941 32.500 0.054 0.000 0.782 45 K HN 0.051 nan 8.250 nan 0.000 0.485 46 A N 1.169 124.011 122.820 0.035 0.000 2.274 46 A HA 0.255 4.575 4.320 -0.000 0.000 0.297 46 A C 0.004 177.544 177.584 -0.075 0.000 1.191 46 A CA -0.473 51.555 52.037 -0.016 0.000 0.889 46 A CB 0.667 19.680 19.000 0.021 0.000 1.294 46 A HN 0.097 nan 8.150 nan 0.000 0.506 47 S N -0.866 114.785 115.700 -0.082 0.000 2.563 47 S HA -0.005 4.465 4.470 -0.000 0.000 0.294 47 S C 0.380 175.006 174.600 0.042 0.000 1.279 47 S CA -0.102 58.031 58.200 -0.112 0.000 1.069 47 S CB -0.181 62.991 63.200 -0.048 0.000 0.828 47 S HN 0.515 nan 8.310 nan 0.000 0.497 48 W N 3.169 124.478 121.300 0.014 0.000 2.699 48 W HA 0.058 4.718 4.660 -0.000 0.000 0.249 48 W C 2.296 178.825 176.519 0.016 0.000 1.280 48 W CA 0.080 57.436 57.345 0.018 0.000 1.345 48 W CB -1.732 27.742 29.460 0.023 0.000 1.128 48 W HN 0.676 nan 8.180 nan 0.000 0.642 49 S N -0.166 115.648 115.700 0.189 0.000 2.423 49 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 49 S C 1.832 176.488 174.600 0.094 0.000 1.014 49 S CA 1.326 59.596 58.200 0.117 0.000 0.965 49 S CB -0.256 62.985 63.200 0.067 0.000 0.785 49 S HN 0.102 nan 8.310 nan 0.000 0.495 50 S N 0.808 116.567 115.700 0.097 0.000 2.561 50 S HA 0.203 4.673 4.470 -0.000 0.000 0.225 50 S C 0.280 174.930 174.600 0.084 0.000 0.977 50 S CA 0.105 58.350 58.200 0.076 0.000 0.926 50 S CB -0.110 63.128 63.200 0.063 0.000 0.769 50 S HN 0.176 nan 8.310 nan 0.000 0.533 51 L N 2.930 124.221 121.223 0.114 0.000 2.349 51 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 51 L C 0.801 177.707 176.870 0.061 0.000 1.115 51 L CA -0.255 54.640 54.840 0.091 0.000 0.820 51 L CB 0.743 42.866 42.059 0.107 0.000 1.135 51 L HN 0.138 nan 8.230 nan 0.000 0.445 52 S N 3.369 119.094 115.700 0.042 0.000 2.632 52 S HA 0.288 4.758 4.470 -0.000 0.000 0.267 52 S C 1.461 176.074 174.600 0.021 0.000 1.276 52 S CA -0.763 57.455 58.200 0.030 0.000 0.998 52 S CB 0.799 64.013 63.200 0.024 0.000 0.953 52 S HN 0.409 nan 8.310 nan 0.000 0.547 53 I N 1.328 121.907 120.570 0.015 0.000 2.163 53 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 53 I C 1.962 178.083 176.117 0.007 0.000 1.085 53 I CA 1.507 62.811 61.300 0.007 0.000 1.347 53 I CB -1.597 36.405 38.000 0.003 0.000 1.044 53 I HN 0.683 nan 8.210 nan 0.000 0.408 54 D N 0.542 120.949 120.400 0.011 0.000 2.144 54 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 54 D C 2.203 178.513 176.300 0.017 0.000 0.984 54 D CA 1.064 55.072 54.000 0.014 0.000 0.834 54 D CB -0.082 40.726 40.800 0.014 0.000 0.955 54 D HN 0.449 nan 8.370 nan 0.000 0.465 55 E N 0.210 120.419 120.200 0.016 0.000 2.107 55 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 55 E C 1.968 178.573 176.600 0.008 0.000 0.982 55 E CA 0.646 57.056 56.400 0.016 0.000 0.809 55 E CB 0.141 29.854 29.700 0.021 0.000 0.756 55 E HN 0.231 nan 8.360 nan 0.000 0.459 56 K N 0.300 120.700 120.400 0.000 0.000 2.097 56 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 56 K C 2.113 178.729 176.600 0.028 0.000 1.050 56 K CA 0.847 57.123 56.287 -0.019 0.000 0.938 56 K CB 0.024 32.505 32.500 -0.032 0.000 0.718 56 K HN -0.032 nan 8.250 nan 0.000 0.442 57 V N 1.646 121.581 119.914 0.034 0.000 2.427 57 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 57 V C 2.265 178.428 176.094 0.115 0.000 1.051 57 V CA 1.751 64.092 62.300 0.069 0.000 1.048 57 V CB -0.300 31.543 31.823 0.034 0.000 0.666 57 V HN 0.381 nan 8.190 nan 0.000 0.456 58 E N -0.149 120.090 120.200 0.066 0.000 2.106 58 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 58 E C 2.246 178.875 176.600 0.047 0.000 0.984 58 E CA 0.997 57.431 56.400 0.056 0.000 0.806 58 E CB -0.057 29.660 29.700 0.028 0.000 0.750 58 E HN 0.553 nan 8.360 nan 0.000 0.458 59 L N 0.049 121.291 121.223 0.032 0.000 2.093 59 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 59 L C 2.435 179.315 176.870 0.017 0.000 1.085 59 L CA 1.164 55.999 54.840 -0.008 0.000 0.755 59 L CB -0.453 41.571 42.059 -0.058 0.000 0.904 59 L HN 0.288 nan 8.230 nan 0.000 0.435 60 Y N 0.730 121.033 120.300 0.005 0.000 2.145 60 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 60 Y C 2.684 178.665 175.900 0.137 0.000 1.145 60 Y CA 1.420 59.589 58.100 0.115 0.000 1.148 60 Y CB -0.010 38.527 38.460 0.127 0.000 0.981 60 Y HN -0.035 nan 8.280 nan 0.000 0.507 61 R N 0.332 120.972 120.500 0.233 0.000 2.241 61 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 61 R C 2.145 178.479 176.300 0.056 0.000 1.101 61 R CA 0.981 57.178 56.100 0.162 0.000 0.995 61 R CB -0.836 29.568 30.300 0.173 0.000 0.870 61 R HN 0.463 nan 8.270 nan 0.000 0.463 62 L N 0.021 121.221 121.223 -0.038 0.000 2.162 62 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 62 L C 2.350 179.098 176.870 -0.203 0.000 1.086 62 L CA 0.961 55.738 54.840 -0.104 0.000 0.778 62 L CB -0.228 41.767 42.059 -0.106 0.000 0.928 62 L HN 0.003 nan 8.230 nan 0.000 0.446 63 K N 0.301 120.487 120.400 -0.356 0.000 2.076 63 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 63 K C 0.088 176.201 176.600 -0.812 0.000 1.051 63 K CA 0.991 56.862 56.287 -0.693 0.000 0.949 63 K CB 0.074 31.941 32.500 -1.055 0.000 0.726 63 K HN -0.002 nan 8.250 nan 0.000 0.443 64 F N 0.039 119.838 119.950 -0.251 0.000 2.561 64 F HA 0.377 4.904 4.527 -0.000 0.000 0.321 64 F C 1.176 176.820 175.800 -0.260 0.000 1.065 64 F CA -1.067 56.825 58.000 -0.181 0.000 0.934 64 F CB 1.822 40.585 39.000 -0.395 0.000 1.215 64 F HN -0.247 nan 8.300 nan 0.000 0.471 65 K N 0.631 120.930 120.400 -0.169 0.000 2.020 65 K HA 0.111 4.431 4.320 -0.000 0.000 0.206 65 K C -0.261 176.315 176.600 -0.041 0.000 1.038 65 K CA 1.009 56.993 56.287 -0.504 0.000 0.947 65 K CB 0.200 32.288 32.500 -0.686 0.000 0.744 65 K HN 0.688 nan 8.250 nan 0.000 0.442 66 E N 0.769 121.034 120.200 0.109 0.000 2.227 66 E HA 0.150 4.500 4.350 -0.000 0.000 0.268 66 E C -0.889 175.856 176.600 0.243 0.000 0.907 66 E CA -0.775 55.711 56.400 0.143 0.000 0.786 66 E CB 2.012 31.753 29.700 0.067 0.000 1.191 66 E HN 0.303 nan 8.360 nan 0.000 0.411 67 S N 0.747 116.601 115.700 0.257 0.000 2.624 67 S HA 0.161 4.631 4.470 -0.000 0.000 0.263 67 S C 0.720 175.461 174.600 0.236 0.000 1.287 67 S CA -0.507 57.864 58.200 0.285 0.000 0.990 67 S CB 0.328 63.584 63.200 0.093 0.000 0.950 67 S HN 0.432 nan 8.310 nan 0.000 0.561 68 F N 0.956 120.901 119.950 -0.007 0.000 2.134 68 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 68 F C 2.831 178.623 175.800 -0.013 0.000 1.097 68 F CA 1.225 59.214 58.000 -0.019 0.000 1.264 68 F CB -1.364 37.612 39.000 -0.040 0.000 1.001 68 F HN 0.768 nan 8.300 nan 0.000 0.479 69 A N -0.258 122.663 122.820 0.168 0.000 1.883 69 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 69 A C 2.163 179.779 177.584 0.053 0.000 1.186 69 A CA 2.056 54.142 52.037 0.082 0.000 0.624 69 A CB -0.865 18.162 19.000 0.044 0.000 0.822 69 A HN 0.436 nan 8.150 nan 0.000 0.444 70 E N -0.552 119.680 120.200 0.053 0.000 2.051 70 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 70 E C 2.207 178.816 176.600 0.015 0.000 0.991 70 E CA 1.687 58.108 56.400 0.036 0.000 0.799 70 E CB -0.317 29.412 29.700 0.048 0.000 0.748 70 E HN 0.885 nan 8.360 nan 0.000 0.449 71 M N -0.089 119.506 119.600 -0.009 0.000 2.374 71 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 71 M C 0.672 176.940 176.300 -0.053 0.000 1.067 71 M CA 1.340 56.608 55.300 -0.052 0.000 1.103 71 M CB 0.141 32.665 32.600 -0.126 0.000 1.402 71 M HN -0.153 nan 8.290 nan 0.000 0.444 72 N N 2.112 120.793 118.700 -0.032 0.000 2.268 72 N HA 0.105 4.845 4.740 -0.000 0.000 0.204 72 N C -0.307 175.209 175.510 0.009 0.000 1.124 72 N CA 0.013 53.055 53.050 -0.014 0.000 0.838 72 N CB -0.150 38.342 38.487 0.007 0.000 0.994 72 N HN 0.597 nan 8.380 nan 0.000 0.489 73 R N 0.628 121.136 120.500 0.013 0.000 2.590 73 R HA 0.249 4.589 4.340 -0.000 0.000 0.274 73 R C 0.277 176.594 176.300 0.028 0.000 1.061 73 R CA -0.267 55.847 56.100 0.023 0.000 1.081 73 R CB 0.276 30.590 30.300 0.024 0.000 0.984 73 R HN -0.084 nan 8.270 nan 0.000 0.448 74 S N 1.182 116.906 115.700 0.039 0.000 2.652 74 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 74 S C 0.220 174.864 174.600 0.073 0.000 1.243 74 S CA -0.267 57.966 58.200 0.056 0.000 0.999 74 S CB 1.609 64.843 63.200 0.058 0.000 0.973 74 S HN 0.880 nan 8.310 nan 0.000 0.544 75 T N -1.694 112.923 114.554 0.106 0.000 2.831 75 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 75 T C -0.127 174.670 174.700 0.162 0.000 1.070 75 T CA -1.004 61.157 62.100 0.101 0.000 1.010 75 T CB 0.954 69.862 68.868 0.067 0.000 1.264 75 T HN 0.434 nan 8.240 nan 0.000 0.532 76 N N 0.092 118.829 118.700 0.062 0.000 2.268 76 N HA 0.097 4.837 4.740 -0.000 0.000 0.204 76 N C 1.277 176.667 175.510 -0.200 0.000 1.124 76 N CA 0.034 53.041 53.050 -0.070 0.000 0.838 76 N CB 0.208 38.626 38.487 -0.116 0.000 0.994 76 N HN 0.782 nan 8.380 nan 0.000 0.489 77 E N 0.922 121.105 120.200 -0.029 0.000 2.118 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 77 E C 1.637 178.217 176.600 -0.033 0.000 0.992 77 E CA 0.990 57.374 56.400 -0.026 0.000 0.804 77 E CB -0.065 29.662 29.700 0.045 0.000 0.741 77 E HN 0.508 nan 8.360 nan 0.000 0.458 78 W N 1.244 122.552 121.300 0.013 0.000 2.364 78 W HA -0.173 4.487 4.660 -0.000 0.000 0.281 78 W C 1.242 177.774 176.519 0.023 0.000 1.219 78 W CA 0.737 58.093 57.345 0.018 0.000 1.220 78 W CB -0.555 28.914 29.460 0.015 0.000 1.127 78 W HN -0.040 nan 8.180 nan 0.000 0.556 79 K N 0.631 120.384 120.400 -1.079 0.000 2.025 79 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 79 K C 2.266 178.645 176.600 -0.369 0.000 1.049 79 K CA 2.415 58.113 56.287 -0.982 0.000 0.933 79 K CB -0.598 31.324 32.500 -0.963 0.000 0.714 79 K HN -0.013 nan 8.250 nan 0.000 0.438 80 T N 1.266 115.663 114.554 -0.263 0.000 2.708 80 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 80 T C 2.092 176.775 174.700 -0.028 0.000 1.037 80 T CA 1.272 63.301 62.100 -0.118 0.000 1.146 80 T CB -0.231 68.584 68.868 -0.089 0.000 0.865 80 T HN -0.062 nan 8.240 nan 0.000 0.435 81 V N 1.290 121.206 119.914 0.004 0.000 2.237 81 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 81 V C 2.700 178.855 176.094 0.102 0.000 1.046 81 V CA 1.492 63.834 62.300 0.070 0.000 1.007 81 V CB -0.834 31.048 31.823 0.098 0.000 0.638 81 V HN 0.304 nan 8.190 nan 0.000 0.445 82 V N 0.935 120.923 119.914 0.123 0.000 2.343 82 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 82 V C 2.638 178.802 176.094 0.117 0.000 1.051 82 V CA 2.188 64.578 62.300 0.150 0.000 1.036 82 V CB -1.483 30.483 31.823 0.238 0.000 0.654 82 V HN 0.621 nan 8.190 nan 0.000 0.451 83 G N -0.407 108.431 108.800 0.063 0.000 2.418 83 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 83 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 83 G C 1.760 176.734 174.900 0.124 0.000 1.158 83 G CA 1.044 46.180 45.100 0.060 0.000 0.771 83 G HN 0.607 nan 8.290 nan 0.000 0.545 84 A N 1.104 124.008 122.820 0.140 0.000 1.898 84 A HA 0.329 4.649 4.320 -0.000 0.000 0.216 84 A C 2.812 180.643 177.584 0.411 0.000 1.181 84 A CA 2.110 54.303 52.037 0.259 0.000 0.620 84 A CB -0.754 18.391 19.000 0.243 0.000 0.819 84 A HN 0.753 nan 8.150 nan 0.000 0.442 85 A N -0.287 122.703 122.820 0.284 0.000 1.883 85 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 85 A C 2.257 179.986 177.584 0.241 0.000 1.186 85 A CA 1.894 54.088 52.037 0.262 0.000 0.624 85 A CB -0.584 18.512 19.000 0.160 0.000 0.822 85 A HN 0.530 nan 8.150 nan 0.000 0.444 86 M N -1.941 117.770 119.600 0.184 0.000 2.213 86 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 86 M C 2.101 178.467 176.300 0.109 0.000 1.062 86 M CA 1.642 57.021 55.300 0.132 0.000 1.105 86 M CB -0.420 32.246 32.600 0.110 0.000 1.385 86 M HN 0.588 nan 8.290 nan 0.000 0.417 87 F N 0.602 120.569 119.950 0.029 0.000 2.146 87 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 87 F C 1.667 177.407 175.800 -0.100 0.000 1.096 87 F CA 1.542 59.489 58.000 -0.088 0.000 1.275 87 F CB -0.390 38.472 39.000 -0.230 0.000 1.008 87 F HN -0.076 nan 8.300 nan 0.000 0.480 88 F N 0.369 120.269 119.950 -0.083 0.000 2.259 88 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 88 F C 2.250 178.023 175.800 -0.045 0.000 1.088 88 F CA 1.167 59.105 58.000 -0.105 0.000 1.358 88 F CB -0.511 38.528 39.000 0.064 0.000 1.040 88 F HN -0.050 nan 8.300 nan 0.000 0.505 89 I N -0.508 120.135 120.570 0.121 0.000 2.394 89 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 89 I C 2.685 178.790 176.117 -0.019 0.000 1.136 89 I CA 1.269 62.609 61.300 0.067 0.000 1.425 89 I CB -0.911 37.129 38.000 0.067 0.000 1.079 89 I HN 0.173 nan 8.210 nan 0.000 0.425 90 G N 0.645 109.387 108.800 -0.097 0.000 2.402 90 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 90 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 90 G C 1.587 176.368 174.900 -0.198 0.000 1.162 90 G CA 0.329 45.342 45.100 -0.144 0.000 0.777 90 G HN 0.358 nan 8.290 nan 0.000 0.539 91 F N 2.406 122.078 119.950 -0.464 0.000 2.161 91 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 91 F C 2.699 178.402 175.800 -0.162 0.000 1.089 91 F CA 2.023 59.789 58.000 -0.391 0.000 1.282 91 F CB -0.503 38.176 39.000 -0.535 0.000 1.010 91 F HN 0.101 nan 8.300 nan 0.000 0.485 92 T N 0.653 115.096 114.554 -0.185 0.000 2.720 92 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 92 T C 2.239 176.811 174.700 -0.213 0.000 1.037 92 T CA 1.459 63.450 62.100 -0.182 0.000 1.144 92 T CB -0.857 68.000 68.868 -0.017 0.000 0.864 92 T HN 0.390 nan 8.240 nan 0.000 0.444 93 A N 1.107 123.831 122.820 -0.160 0.000 2.019 93 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 93 A C 2.278 179.777 177.584 -0.141 0.000 1.164 93 A CA 1.061 53.031 52.037 -0.113 0.000 0.644 93 A CB -0.779 18.175 19.000 -0.077 0.000 0.805 93 A HN 0.495 nan 8.150 nan 0.000 0.449 94 L N -0.798 120.274 121.223 -0.253 0.000 2.093 94 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 94 L C 2.459 179.216 176.870 -0.188 0.000 1.085 94 L CA 0.921 55.623 54.840 -0.230 0.000 0.755 94 L CB -0.536 41.316 42.059 -0.345 0.000 0.904 94 L HN 0.391 nan 8.230 nan 0.000 0.435 95 L N -0.540 120.490 121.223 -0.321 0.000 2.093 95 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 95 L C 2.486 179.365 176.870 0.015 0.000 1.085 95 L CA 1.068 55.797 54.840 -0.184 0.000 0.755 95 L CB -0.419 41.485 42.059 -0.259 0.000 0.904 95 L HN 0.281 nan 8.230 nan 0.000 0.435 96 L N -0.459 120.753 121.223 -0.019 0.000 2.093 96 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 96 L C 2.461 179.371 176.870 0.066 0.000 1.085 96 L CA 1.150 56.010 54.840 0.033 0.000 0.755 96 L CB -0.299 41.768 42.059 0.012 0.000 0.904 96 L HN 0.193 nan 8.230 nan 0.000 0.435 97 I N -1.433 119.167 120.570 0.050 0.000 2.179 97 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 97 I C 2.388 178.569 176.117 0.107 0.000 1.088 97 I CA 1.602 62.933 61.300 0.051 0.000 1.357 97 I CB -0.363 37.646 38.000 0.015 0.000 1.051 97 I HN 0.374 nan 8.210 nan 0.000 0.409 98 W N 2.076 123.365 121.300 -0.017 0.000 2.338 98 W HA -0.253 4.407 4.660 -0.000 0.000 0.304 98 W C 2.552 179.133 176.519 0.104 0.000 1.212 98 W CA 2.073 59.468 57.345 0.084 0.000 1.264 98 W CB -0.065 29.433 29.460 0.064 0.000 1.142 98 W HN 0.130 nan 8.180 nan 0.000 0.512 99 E N 0.529 120.914 120.200 0.309 0.000 2.031 99 E HA -0.324 4.026 4.350 -0.000 0.000 0.193 99 E C 2.117 178.608 176.600 -0.181 0.000 0.994 99 E CA 1.708 58.133 56.400 0.043 0.000 0.800 99 E CB -0.283 29.401 29.700 -0.026 0.000 0.752 99 E HN 0.037 nan 8.360 nan 0.000 0.447 100 K N 0.015 120.400 120.400 -0.025 0.000 2.103 100 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 100 K C 1.971 178.539 176.600 -0.054 0.000 1.048 100 K CA 2.099 58.431 56.287 0.073 0.000 0.930 100 K CB -0.496 32.061 32.500 0.096 0.000 0.716 100 K HN 0.265 nan 8.250 nan 0.000 0.444 101 H N -1.938 116.971 119.070 -0.267 0.000 2.343 101 H HA -0.005 4.551 4.556 -0.000 0.000 0.303 101 H C 0.912 175.874 175.328 -0.610 0.000 1.068 101 H CA 2.013 57.781 56.048 -0.467 0.000 1.359 101 H CB 0.105 29.483 29.762 -0.640 0.000 1.402 101 H HN 0.258 nan 8.280 nan 0.000 0.515 102 Y N -1.627 118.381 120.300 -0.487 0.000 2.481 102 Y HA 0.147 4.697 4.550 -0.000 0.000 0.258 102 Y C 1.911 177.526 175.900 -0.475 0.000 1.103 102 Y CA 0.300 58.038 58.100 -0.604 0.000 1.287 102 Y CB 0.747 38.545 38.460 -1.104 0.000 1.108 102 Y HN 0.088 nan 8.280 nan 0.000 0.529 103 V N -2.328 117.411 119.914 -0.291 0.000 2.743 103 V HA -0.013 4.107 4.120 -0.000 0.000 0.237 103 V C 0.285 176.326 176.094 -0.088 0.000 1.113 103 V CA 0.009 62.186 62.300 -0.204 0.000 1.141 103 V CB -0.339 31.318 31.823 -0.277 0.000 0.873 103 V HN 0.051 nan 8.190 nan 0.000 0.486 104 Y N 1.045 121.292 120.300 -0.088 0.000 2.425 104 Y HA 0.450 5.000 4.550 -0.000 0.000 0.331 104 Y C 1.161 176.994 175.900 -0.112 0.000 1.157 104 Y CA -0.035 58.013 58.100 -0.086 0.000 1.372 104 Y CB 0.723 39.132 38.460 -0.085 0.000 1.253 104 Y HN 0.281 nan 8.280 nan 0.000 0.536 105 G N 3.683 112.538 108.800 0.091 0.000 2.531 105 G HA2 0.436 4.396 3.960 -0.000 0.000 0.281 105 G HA3 0.436 4.396 3.960 -0.000 0.000 0.281 105 G C -2.492 172.382 174.900 -0.043 0.000 1.382 105 G CA -1.264 43.833 45.100 -0.005 0.000 1.045 105 G HN 0.432 nan 8.290 nan 0.000 0.533 106 P HA 0.255 nan 4.420 nan 0.000 0.274 106 P C 0.099 177.345 177.300 -0.090 0.000 1.231 106 P CA -0.160 62.898 63.100 -0.071 0.000 0.790 106 P CB 1.112 32.783 31.700 -0.047 0.000 0.951 107 I N -0.720 119.773 120.570 -0.127 0.000 3.021 107 I HA 0.456 4.626 4.170 -0.000 0.000 0.303 107 I C -2.193 173.900 176.117 -0.040 0.000 1.044 107 I CA -2.720 58.484 61.300 -0.160 0.000 1.266 107 I CB -0.903 36.882 38.000 -0.358 0.000 1.447 107 I HN 0.128 nan 8.210 nan 0.000 0.593 108 P HA -0.023 nan 4.420 nan 0.000 0.266 108 P C -0.115 177.175 177.300 -0.017 0.000 1.193 108 P CA 0.310 63.409 63.100 -0.001 0.000 0.770 108 P CB 0.243 31.934 31.700 -0.015 0.000 0.836 109 H N -0.698 118.290 119.070 -0.137 0.000 2.518 109 H HA -0.105 4.451 4.556 -0.000 0.000 0.289 109 H C 1.184 176.277 175.328 -0.393 0.000 1.051 109 H CA 1.603 57.534 56.048 -0.195 0.000 1.280 109 H CB -1.150 28.488 29.762 -0.207 0.000 1.380 109 H HN 0.346 nan 8.280 nan 0.000 0.566 110 T N -2.947 110.987 114.554 -1.034 0.000 3.098 110 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 110 T C 1.019 175.285 174.700 -0.724 0.000 1.145 110 T CA 0.484 61.756 62.100 -1.380 0.000 1.092 110 T CB -0.635 67.406 68.868 -1.378 0.000 0.908 110 T HN 0.370 nan 8.240 nan 0.000 0.526 111 F N 1.352 121.154 119.950 -0.246 0.000 2.727 111 F HA 0.381 4.908 4.527 -0.000 0.000 0.302 111 F C 1.118 176.924 175.800 0.011 0.000 1.097 111 F CA -0.805 57.147 58.000 -0.080 0.000 1.330 111 F CB -0.131 38.813 39.000 -0.092 0.000 1.084 111 F HN 0.176 nan 8.300 nan 0.000 0.578 112 E N 1.093 121.394 120.200 0.168 0.000 2.415 112 E HA -0.101 4.249 4.350 -0.000 0.000 0.262 112 E C 1.262 177.980 176.600 0.197 0.000 1.038 112 E CA 0.070 56.577 56.400 0.179 0.000 0.921 112 E CB 0.586 30.403 29.700 0.195 0.000 0.950 112 E HN 0.319 nan 8.360 nan 0.000 0.438 113 E N 2.666 122.958 120.200 0.152 0.000 2.085 113 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 113 E C 1.745 178.427 176.600 0.138 0.000 0.994 113 E CA 1.646 58.126 56.400 0.134 0.000 0.801 113 E CB 0.143 29.902 29.700 0.099 0.000 0.743 113 E HN 0.619 nan 8.360 nan 0.000 0.453 114 E N -0.028 120.256 120.200 0.141 0.000 2.047 114 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 114 E C 1.845 178.519 176.600 0.124 0.000 0.987 114 E CA 1.100 57.567 56.400 0.112 0.000 0.799 114 E CB -0.382 29.375 29.700 0.096 0.000 0.752 114 E HN 0.488 nan 8.360 nan 0.000 0.449 115 W N 1.095 122.413 121.300 0.030 0.000 2.335 115 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 115 W C 1.863 178.374 176.519 -0.013 0.000 1.213 115 W CA 1.448 58.801 57.345 0.013 0.000 1.274 115 W CB -0.489 28.983 29.460 0.021 0.000 1.148 115 W HN 0.021 nan 8.180 nan 0.000 0.498 116 V N 1.596 121.688 119.914 0.296 0.000 2.332 116 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 116 V C 2.688 178.840 176.094 0.096 0.000 1.055 116 V CA 2.329 64.739 62.300 0.183 0.000 1.038 116 V CB -1.592 30.325 31.823 0.158 0.000 0.651 116 V HN 0.249 nan 8.190 nan 0.000 0.450 117 A N -0.444 122.420 122.820 0.073 0.000 1.930 117 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 117 A C 2.304 179.869 177.584 -0.033 0.000 1.175 117 A CA 1.885 53.946 52.037 0.041 0.000 0.627 117 A CB -0.361 18.663 19.000 0.041 0.000 0.815 117 A HN 0.553 nan 8.150 nan 0.000 0.443 118 K N -0.845 119.493 120.400 -0.103 0.000 2.031 118 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 118 K C 2.397 178.877 176.600 -0.200 0.000 1.049 118 K CA 1.409 57.581 56.287 -0.191 0.000 0.939 118 K CB -0.187 32.125 32.500 -0.313 0.000 0.717 118 K HN 0.640 nan 8.250 nan 0.000 0.438 119 Q N 0.598 120.269 119.800 -0.216 0.000 2.135 119 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 119 Q C 1.626 177.595 176.000 -0.051 0.000 0.981 119 Q CA 1.936 57.659 55.803 -0.134 0.000 0.856 119 Q CB 0.018 28.746 28.738 -0.017 0.000 0.902 119 Q HN 0.230 nan 8.270 nan 0.000 0.425 120 T N 0.631 115.190 114.554 0.009 0.000 2.777 120 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 120 T C 1.613 176.308 174.700 -0.008 0.000 1.040 120 T CA 1.399 63.564 62.100 0.108 0.000 1.141 120 T CB -0.138 68.849 68.868 0.198 0.000 0.868 120 T HN 0.293 nan 8.240 nan 0.000 0.444 121 K N 0.976 121.309 120.400 -0.111 0.000 2.026 121 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 121 K C 2.535 179.052 176.600 -0.138 0.000 1.048 121 K CA 1.166 57.333 56.287 -0.200 0.000 0.929 121 K CB -0.097 32.295 32.500 -0.179 0.000 0.713 121 K HN 0.128 nan 8.250 nan 0.000 0.439 122 R N 0.352 120.788 120.500 -0.107 0.000 2.091 122 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 122 R C 2.283 178.553 176.300 -0.050 0.000 1.136 122 R CA 1.809 57.859 56.100 -0.084 0.000 0.959 122 R CB -0.136 30.103 30.300 -0.102 0.000 0.856 122 R HN 0.239 nan 8.270 nan 0.000 0.437 123 M N 0.129 119.708 119.600 -0.035 0.000 2.117 123 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 123 M C 2.128 178.485 176.300 0.094 0.000 1.065 123 M CA 1.536 56.825 55.300 -0.017 0.000 1.114 123 M CB -0.108 32.416 32.600 -0.127 0.000 1.361 123 M HN 0.215 nan 8.290 nan 0.000 0.408 124 L N -0.402 120.873 121.223 0.086 0.000 2.141 124 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 124 L C 1.784 178.716 176.870 0.103 0.000 1.094 124 L CA 0.748 55.611 54.840 0.038 0.000 0.763 124 L CB -0.627 41.166 42.059 -0.444 0.000 0.908 124 L HN 0.254 nan 8.230 nan 0.000 0.437 125 D N 0.239 120.650 120.400 0.019 0.000 2.183 125 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 125 D C 2.096 178.408 176.300 0.020 0.000 0.969 125 D CA 1.284 55.300 54.000 0.026 0.000 0.842 125 D CB -0.010 40.779 40.800 -0.018 0.000 0.957 125 D HN 0.442 nan 8.370 nan 0.000 0.484 126 M N -0.860 118.750 119.600 0.017 0.000 2.563 126 M HA 0.192 4.672 4.480 -0.000 0.000 0.231 126 M C -0.301 176.015 176.300 0.028 0.000 1.136 126 M CA 0.195 55.499 55.300 0.007 0.000 1.026 126 M CB 0.214 32.809 32.600 -0.009 0.000 1.597 126 M HN -0.327 nan 8.290 nan 0.000 0.495 127 K N 1.017 121.462 120.400 0.074 0.000 3.257 127 K HA -0.108 4.212 4.320 -0.000 0.000 0.270 127 K C -0.727 175.949 176.600 0.127 0.000 0.984 127 K CA 0.252 56.609 56.287 0.117 0.000 0.739 127 K CB -2.266 30.248 32.500 0.023 0.000 1.351 127 K HN 0.402 nan 8.250 nan 0.000 0.463 128 V N 0.888 120.886 119.914 0.139 0.000 2.540 128 V HA 0.093 4.213 4.120 -0.000 0.000 0.297 128 V C 1.347 177.555 176.094 0.190 0.000 1.024 128 V CA 1.006 63.362 62.300 0.092 0.000 1.105 128 V CB 0.784 32.576 31.823 -0.051 0.000 0.938 128 V HN 0.717 nan 8.190 nan 0.000 0.482 129 A N 6.556 129.453 122.820 0.129 0.000 2.203 129 A HA -0.113 4.207 4.320 -0.000 0.000 0.279 129 A C -0.677 177.025 177.584 0.196 0.000 1.396 129 A CA 0.670 52.799 52.037 0.154 0.000 0.747 129 A CB -0.965 18.141 19.000 0.176 0.000 1.151 129 A HN 0.820 nan 8.150 nan 0.000 0.345 130 P HA -0.009 nan 4.420 nan 0.000 0.231 130 P C 1.251 178.628 177.300 0.130 0.000 1.168 130 P CA 1.015 64.210 63.100 0.159 0.000 0.779 130 P CB 0.112 31.873 31.700 0.100 0.000 0.844 131 I N -0.630 120.002 120.570 0.103 0.000 2.400 131 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 131 I C 2.529 178.700 176.117 0.090 0.000 1.109 131 I CA 1.568 62.918 61.300 0.082 0.000 1.425 131 I CB -0.434 37.602 38.000 0.060 0.000 1.094 131 I HN -0.092 nan 8.210 nan 0.000 0.425 132 Q N -1.498 118.364 119.800 0.102 0.000 2.451 132 Q HA 0.191 4.531 4.340 -0.000 0.000 0.216 132 Q C 2.062 178.135 176.000 0.122 0.000 0.746 132 Q CA 0.574 56.435 55.803 0.098 0.000 0.940 132 Q CB -0.044 28.738 28.738 0.074 0.000 1.311 132 Q HN 0.379 nan 8.270 nan 0.000 0.481 133 G N 0.417 109.302 108.800 0.141 0.000 2.421 133 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 133 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 133 G C 0.849 175.920 174.900 0.284 0.000 1.171 133 G CA 1.302 46.509 45.100 0.178 0.000 0.775 133 G HN 0.255 nan 8.290 nan 0.000 0.543 134 F N -0.777 119.249 119.950 0.127 0.000 1.832 134 F HA 0.243 4.770 4.527 -0.000 0.000 0.236 134 F C 2.569 178.533 175.800 0.273 0.000 1.180 134 F CA 0.741 58.846 58.000 0.176 0.000 1.297 134 F CB -0.228 38.853 39.000 0.134 0.000 1.748 134 F HN 0.015 nan 8.300 nan 0.000 0.453 135 S N 1.013 116.979 115.700 0.442 0.000 2.419 135 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 135 S C 1.992 176.808 174.600 0.361 0.000 1.016 135 S CA 1.059 59.486 58.200 0.378 0.000 0.974 135 S CB -0.656 62.811 63.200 0.444 0.000 0.786 135 S HN 0.503 nan 8.310 nan 0.000 0.492 136 A N 1.331 124.319 122.820 0.280 0.000 2.125 136 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 136 A C 1.820 179.524 177.584 0.200 0.000 1.156 136 A CA 1.074 53.245 52.037 0.224 0.000 0.671 136 A CB -0.245 18.854 19.000 0.165 0.000 0.794 136 A HN 0.455 nan 8.150 nan 0.000 0.459 137 K N -1.605 118.926 120.400 0.217 0.000 2.417 137 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 137 K C -0.076 176.743 176.600 0.365 0.000 1.023 137 K CA -0.276 56.152 56.287 0.235 0.000 1.122 137 K CB 0.264 32.869 32.500 0.175 0.000 0.850 137 K HN 0.681 nan 8.250 nan 0.000 0.521 138 W N 1.849 123.137 121.300 -0.021 0.000 2.573 138 W HA 0.204 4.864 4.660 -0.000 0.000 0.326 138 W C -1.298 175.038 176.519 -0.305 0.000 1.049 138 W CA -0.622 56.513 57.345 -0.349 0.000 1.220 138 W CB 1.227 30.213 29.460 -0.789 0.000 1.373 138 W HN -0.115 nan 8.180 nan 0.000 0.507 139 D N 4.569 124.460 120.400 -0.848 0.000 2.411 139 D HA 0.047 4.687 4.640 -0.000 0.000 0.225 139 D C 0.463 176.367 176.300 -0.660 0.000 1.156 139 D CA -0.126 53.552 54.000 -0.536 0.000 0.874 139 D CB 0.423 40.952 40.800 -0.452 0.000 1.034 139 D HN 0.345 nan 8.370 nan 0.000 0.502 140 Y N 1.650 121.870 120.300 -0.134 0.000 2.509 140 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 140 Y C 1.851 177.734 175.900 -0.028 0.000 1.133 140 Y CA 0.611 58.742 58.100 0.053 0.000 1.283 140 Y CB 0.357 38.897 38.460 0.135 0.000 1.001 140 Y HN 0.377 nan 8.280 nan 0.000 0.555 141 D N -0.058 120.363 120.400 0.035 0.000 2.146 141 D HA -0.074 4.566 4.640 -0.000 0.000 0.209 141 D C 1.522 177.776 176.300 -0.076 0.000 0.973 141 D CA 1.157 55.154 54.000 -0.005 0.000 0.860 141 D CB -0.194 40.600 40.800 -0.011 0.000 1.015 141 D HN 0.252 nan 8.370 nan 0.000 0.465 142 K N 0.876 121.180 120.400 -0.160 0.000 2.487 142 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 142 K C 0.205 176.639 176.600 -0.277 0.000 1.027 142 K CA -0.088 56.084 56.287 -0.192 0.000 1.054 142 K CB 0.004 32.384 32.500 -0.201 0.000 0.824 142 K HN 0.113 nan 8.250 nan 0.000 0.510 143 N N 2.032 120.520 118.700 -0.354 0.000 2.714 143 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 143 N C -1.289 173.762 175.510 -0.765 0.000 1.024 143 N CA 0.904 53.725 53.050 -0.382 0.000 0.726 143 N CB -0.600 37.851 38.487 -0.061 0.000 0.908 143 N HN 0.590 nan 8.380 nan 0.000 0.542 144 E N -1.005 118.288 120.200 -1.511 0.000 2.437 144 E HA 0.266 4.616 4.350 -0.000 0.000 0.280 144 E C -1.109 174.470 176.600 -1.702 0.000 1.044 144 E CA -1.025 54.492 56.400 -1.472 0.000 0.826 144 E CB 0.217 29.566 29.700 -0.585 0.000 1.358 144 E HN 0.185 nan 8.360 nan 0.000 0.459 145 W N 1.713 122.588 121.300 -0.708 0.000 2.210 145 W HA 0.216 4.876 4.660 -0.000 0.000 0.330 145 W C 0.466 176.807 176.519 -0.297 0.000 1.334 145 W CA -0.271 56.891 57.345 -0.305 0.000 1.227 145 W CB 0.617 30.047 29.460 -0.050 0.000 1.178 145 W HN 0.184 nan 8.180 nan 0.000 0.560 146 K N 3.949 124.356 120.400 0.011 0.000 2.484 146 K HA -0.032 4.288 4.320 -0.000 0.000 0.280 146 K C 0.345 176.955 176.600 0.017 0.000 1.013 146 K CA 0.019 56.288 56.287 -0.031 0.000 1.029 146 K CB 0.410 32.913 32.500 0.005 0.000 0.902 146 K HN 0.318 nan 8.250 nan 0.000 0.481 147 K N 0.000 120.390 120.400 -0.017 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 147 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543