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 2zxw_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 0.000 174.578 174.600 -0.036 0.000 1.055 4 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 4 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 5 V N 4.058 123.953 119.914 -0.033 0.000 2.348 5 V HA 0.482 4.602 4.120 -0.000 0.000 0.270 5 V C -0.358 175.739 176.094 0.006 0.000 1.037 5 V CA -0.295 62.002 62.300 -0.005 0.000 0.872 5 V CB 1.015 32.833 31.823 -0.009 0.000 1.002 5 V HN 0.309 nan 8.190 nan 0.000 0.464 6 V N 6.370 126.298 119.914 0.025 0.000 2.509 6 V HA 0.436 4.556 4.120 -0.000 0.000 0.284 6 V C 0.254 176.367 176.094 0.031 0.000 1.047 6 V CA -0.795 61.526 62.300 0.034 0.000 0.952 6 V CB 1.379 33.236 31.823 0.056 0.000 0.988 6 V HN 0.797 nan 8.190 nan 0.000 0.469 7 K N 2.438 122.856 120.400 0.030 0.000 2.208 7 K HA 0.489 4.809 4.320 -0.000 0.000 0.247 7 K C 0.886 177.518 176.600 0.053 0.000 0.953 7 K CA -0.688 55.618 56.287 0.033 0.000 0.837 7 K CB 1.867 34.379 32.500 0.021 0.000 1.131 7 K HN 0.506 nan 8.250 nan 0.000 0.431 8 S N 1.687 117.423 115.700 0.060 0.000 2.359 8 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 8 S C 1.283 175.978 174.600 0.159 0.000 1.039 8 S CA 1.760 60.015 58.200 0.092 0.000 1.042 8 S CB -0.166 63.075 63.200 0.068 0.000 0.915 8 S HN 0.761 nan 8.310 nan 0.000 0.439 9 E N 1.063 121.332 120.200 0.116 0.000 2.438 9 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 9 E C -0.454 176.126 176.600 -0.033 0.000 1.110 9 E CA 0.362 56.832 56.400 0.118 0.000 0.893 9 E CB -0.305 29.435 29.700 0.067 0.000 0.990 9 E HN 0.328 nan 8.360 nan 0.000 0.490 10 D N 0.455 120.849 120.400 -0.010 0.000 2.368 10 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 10 D C 1.114 177.349 176.300 -0.108 0.000 1.112 10 D CA -0.152 53.800 54.000 -0.081 0.000 0.834 10 D CB -0.241 40.548 40.800 -0.018 0.000 0.953 10 D HN 0.416 nan 8.370 nan 0.000 0.505 11 Y N -0.055 120.250 120.300 0.008 0.000 2.403 11 Y HA 0.077 4.627 4.550 -0.000 0.000 0.291 11 Y C 1.881 177.784 175.900 0.005 0.000 1.143 11 Y CA 0.869 58.973 58.100 0.006 0.000 1.257 11 Y CB -0.545 37.917 38.460 0.002 0.000 0.984 11 Y HN -0.056 nan 8.280 nan 0.000 0.550 12 A N 0.911 123.381 122.820 -0.583 0.000 2.218 12 A HA 0.300 4.620 4.320 -0.000 0.000 0.209 12 A C 0.688 178.187 177.584 -0.142 0.000 1.168 12 A CA -0.222 51.629 52.037 -0.309 0.000 0.804 12 A CB -0.479 18.272 19.000 -0.415 0.000 0.834 12 A HN 0.376 nan 8.150 nan 0.000 0.482 13 L N 0.683 121.831 121.223 -0.125 0.000 2.360 13 L HA 0.359 4.699 4.340 -0.000 0.000 0.271 13 L C -2.233 174.630 176.870 -0.011 0.000 1.057 13 L CA -2.252 52.553 54.840 -0.058 0.000 0.803 13 L CB 0.774 42.798 42.059 -0.057 0.000 1.207 13 L HN 0.009 nan 8.230 nan 0.000 0.445 14 P HA 0.068 nan 4.420 nan 0.000 0.267 14 P C -1.033 176.298 177.300 0.051 0.000 1.200 14 P CA -0.057 63.063 63.100 0.034 0.000 0.772 14 P CB 0.647 32.372 31.700 0.042 0.000 0.855 15 S N 0.819 116.560 115.700 0.069 0.000 2.667 15 S HA 0.484 4.954 4.470 -0.000 0.000 0.292 15 S C -1.210 173.472 174.600 0.138 0.000 1.126 15 S CA -0.825 57.436 58.200 0.102 0.000 0.881 15 S CB 0.741 63.991 63.200 0.082 0.000 1.132 15 S HN 0.352 nan 8.310 nan 0.000 0.492 16 Y N 1.415 121.757 120.300 0.070 0.000 2.309 16 Y HA 0.532 5.082 4.550 -0.000 0.000 0.327 16 Y C -0.250 175.699 175.900 0.082 0.000 1.172 16 Y CA 0.013 58.167 58.100 0.090 0.000 1.280 16 Y CB 0.836 39.356 38.460 0.101 0.000 1.234 16 Y HN 0.743 nan 8.280 nan 0.000 0.512 17 V N 1.985 121.438 119.914 -0.770 0.000 2.891 17 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 17 V C -1.610 174.180 176.094 -0.507 0.000 1.171 17 V CA -1.100 60.962 62.300 -0.396 0.000 0.943 17 V CB 2.084 33.802 31.823 -0.175 0.000 1.037 17 V HN 0.673 nan 8.190 nan 0.000 0.427 18 D N 4.031 124.306 120.400 -0.208 0.000 2.456 18 D HA 0.525 5.165 4.640 -0.000 0.000 0.219 18 D C -0.221 175.984 176.300 -0.159 0.000 1.126 18 D CA 0.033 53.951 54.000 -0.136 0.000 0.890 18 D CB 1.033 41.828 40.800 -0.010 0.000 1.025 18 D HN 0.566 nan 8.370 nan 0.000 0.511 19 R N 1.713 122.108 120.500 -0.176 0.000 2.564 19 R HA 0.296 4.636 4.340 -0.000 0.000 0.284 19 R C 1.072 177.240 176.300 -0.220 0.000 1.031 19 R CA -0.699 55.304 56.100 -0.161 0.000 0.904 19 R CB 2.181 32.449 30.300 -0.053 0.000 1.199 19 R HN 0.162 nan 8.270 nan 0.000 0.443 20 R N 0.795 121.123 120.500 -0.287 0.000 2.133 20 R HA -0.187 4.153 4.340 -0.000 0.000 0.247 20 R C 0.811 177.145 176.300 0.057 0.000 1.151 20 R CA 2.121 58.081 56.100 -0.234 0.000 0.971 20 R CB -0.023 30.226 30.300 -0.084 0.000 0.866 20 R HN 0.622 nan 8.270 nan 0.000 0.447 21 D N -1.988 118.446 120.400 0.057 0.000 2.363 21 D HA -0.079 4.561 4.640 -0.000 0.000 0.214 21 D C -0.263 176.154 176.300 0.195 0.000 1.093 21 D CA -0.018 54.050 54.000 0.113 0.000 0.837 21 D CB 0.114 40.960 40.800 0.076 0.000 0.948 21 D HN 0.185 nan 8.370 nan 0.000 0.507 22 Y N 1.517 121.815 120.300 -0.003 0.000 2.477 22 Y HA 0.265 4.815 4.550 -0.000 0.000 0.340 22 Y C -1.902 174.012 175.900 0.024 0.000 0.987 22 Y CA -2.080 56.019 58.100 -0.001 0.000 1.127 22 Y CB 1.315 39.749 38.460 -0.044 0.000 1.139 22 Y HN -0.199 nan 8.280 nan 0.000 0.637 23 P HA -0.124 nan 4.420 nan 0.000 0.219 23 P C -0.140 177.186 177.300 0.044 0.000 1.146 23 P CA 1.272 64.457 63.100 0.141 0.000 0.808 23 P CB 0.828 32.641 31.700 0.188 0.000 0.779 24 L N 0.667 121.828 121.223 -0.103 0.000 2.337 24 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 24 L C -2.377 174.380 176.870 -0.189 0.000 1.018 24 L CA -2.293 52.551 54.840 0.007 0.000 0.876 24 L CB 1.306 43.363 42.059 -0.004 0.000 1.236 24 L HN -0.204 nan 8.230 nan 0.000 0.436 25 P HA 0.069 nan 4.420 nan 0.000 0.272 25 P C 0.024 177.372 177.300 0.081 0.000 1.254 25 P CA -0.291 62.830 63.100 0.035 0.000 0.795 25 P CB 0.880 32.498 31.700 -0.136 0.000 1.022 26 D N -1.276 119.221 120.400 0.162 0.000 2.269 26 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 26 D C 0.709 177.064 176.300 0.091 0.000 0.963 26 D CA 0.932 55.007 54.000 0.124 0.000 0.864 26 D CB -0.079 40.802 40.800 0.135 0.000 0.936 26 D HN 0.213 nan 8.370 nan 0.000 0.505 27 V N -3.591 116.397 119.914 0.124 0.000 3.160 27 V HA 0.846 4.966 4.120 -0.000 0.000 0.310 27 V C -0.731 175.445 176.094 0.137 0.000 1.181 27 V CA -1.432 60.930 62.300 0.103 0.000 1.047 27 V CB 1.607 33.492 31.823 0.103 0.000 1.068 27 V HN -0.075 nan 8.190 nan 0.000 0.441 28 A N 0.000 122.839 122.820 0.032 0.000 2.340 28 A HA 0.536 4.856 4.320 -0.000 0.000 0.268 28 A C 0.837 178.390 177.584 -0.052 0.000 1.100 28 A CA 0.454 52.459 52.037 -0.055 0.000 0.803 28 A CB -0.044 18.878 19.000 -0.132 0.000 1.043 28 A HN 1.490 nan 8.150 nan 0.000 0.488 29 H N 1.522 120.390 119.070 -0.336 0.000 2.352 29 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 29 H C 0.075 175.221 175.328 -0.304 0.000 1.097 29 H CA 2.274 57.976 56.048 -0.576 0.000 1.311 29 H CB -0.012 29.320 29.762 -0.718 0.000 1.377 29 H HN 0.218 nan 8.280 nan 0.000 0.504 30 V N 2.114 121.773 119.914 -0.425 0.000 2.378 30 V HA 0.184 4.304 4.120 -0.000 0.000 0.288 30 V C 0.692 176.659 176.094 -0.212 0.000 1.016 30 V CA -0.179 61.886 62.300 -0.392 0.000 0.840 30 V CB 1.703 33.299 31.823 -0.379 0.000 0.994 30 V HN 0.583 nan 8.190 nan 0.000 0.431 31 K N 3.173 123.475 120.400 -0.164 0.000 2.335 31 K HA 0.228 4.548 4.320 -0.000 0.000 0.195 31 K C 0.403 176.952 176.600 -0.086 0.000 1.058 31 K CA 0.279 56.503 56.287 -0.105 0.000 0.988 31 K CB 0.330 32.785 32.500 -0.074 0.000 0.880 31 K HN 0.563 nan 8.250 nan 0.000 0.513 32 N N 1.249 119.895 118.700 -0.091 0.000 2.426 32 N HA 0.298 5.038 4.740 -0.000 0.000 0.275 32 N C -1.407 174.059 175.510 -0.072 0.000 1.019 32 N CA -0.562 52.446 53.050 -0.070 0.000 0.941 32 N CB 1.225 39.674 38.487 -0.063 0.000 1.123 32 N HN 0.051 nan 8.380 nan 0.000 0.486 33 L N 1.483 122.672 121.223 -0.056 0.000 2.325 33 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 33 L C 0.693 177.540 176.870 -0.038 0.000 1.023 33 L CA -0.814 53.996 54.840 -0.050 0.000 0.811 33 L CB 1.583 43.616 42.059 -0.043 0.000 1.249 33 L HN 0.551 nan 8.230 nan 0.000 0.431 34 S N 1.476 117.155 115.700 -0.034 0.000 2.634 34 S HA 0.402 4.872 4.470 -0.000 0.000 0.261 34 S C 1.246 175.835 174.600 -0.019 0.000 1.271 34 S CA -0.045 58.140 58.200 -0.025 0.000 0.985 34 S CB 1.414 64.600 63.200 -0.023 0.000 0.968 34 S HN 0.715 nan 8.310 nan 0.000 0.568 35 A N 1.680 124.492 122.820 -0.014 0.000 1.884 35 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 35 A C 2.531 180.110 177.584 -0.007 0.000 1.197 35 A CA 2.808 54.840 52.037 -0.010 0.000 0.637 35 A CB -1.978 17.018 19.000 -0.007 0.000 0.827 35 A HN 1.480 nan 8.150 nan 0.000 0.450 36 S N -0.703 114.992 115.700 -0.007 0.000 2.423 36 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 36 S C 1.905 176.501 174.600 -0.006 0.000 1.014 36 S CA 1.412 59.610 58.200 -0.004 0.000 0.965 36 S CB -0.497 62.701 63.200 -0.003 0.000 0.785 36 S HN 0.699 nan 8.310 nan 0.000 0.495 37 Q N 1.195 120.987 119.800 -0.013 0.000 2.079 37 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 37 Q C 2.265 178.256 176.000 -0.015 0.000 0.974 37 Q CA 1.222 57.014 55.803 -0.018 0.000 0.840 37 Q CB -0.189 28.531 28.738 -0.031 0.000 0.898 37 Q HN 0.597 nan 8.270 nan 0.000 0.430 38 K N 0.522 120.914 120.400 -0.014 0.000 2.063 38 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 38 K C 2.144 178.744 176.600 -0.000 0.000 1.048 38 K CA 1.232 57.514 56.287 -0.009 0.000 0.928 38 K CB -0.224 32.270 32.500 -0.009 0.000 0.713 38 K HN 0.145 nan 8.250 nan 0.000 0.442 39 A N 1.466 124.287 122.820 0.002 0.000 1.902 39 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 39 A C 2.121 179.714 177.584 0.015 0.000 1.181 39 A CA 1.264 53.306 52.037 0.009 0.000 0.623 39 A CB -0.519 18.486 19.000 0.008 0.000 0.818 39 A HN 0.259 nan 8.150 nan 0.000 0.443 40 L N -0.516 120.713 121.223 0.010 0.000 2.056 40 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 40 L C 2.002 178.884 176.870 0.020 0.000 1.078 40 L CA 1.984 56.833 54.840 0.015 0.000 0.749 40 L CB -0.391 41.671 42.059 0.006 0.000 0.901 40 L HN 0.135 nan 8.230 nan 0.000 0.433 41 K N -0.135 120.271 120.400 0.010 0.000 2.209 41 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 41 K C 2.008 178.631 176.600 0.038 0.000 1.048 41 K CA 0.876 57.173 56.287 0.017 0.000 0.940 41 K CB -0.271 32.230 32.500 0.001 0.000 0.729 41 K HN 0.412 nan 8.250 nan 0.000 0.451 42 E N 0.907 121.126 120.200 0.033 0.000 2.046 42 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 42 E C 1.941 178.575 176.600 0.056 0.000 0.982 42 E CA 0.785 57.208 56.400 0.039 0.000 0.800 42 E CB -0.044 29.671 29.700 0.026 0.000 0.756 42 E HN 0.253 nan 8.360 nan 0.000 0.449 43 K N 1.115 121.549 120.400 0.057 0.000 2.152 43 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 43 K C 1.972 178.649 176.600 0.128 0.000 1.048 43 K CA 1.488 57.820 56.287 0.074 0.000 0.933 43 K CB -0.007 32.530 32.500 0.062 0.000 0.721 43 K HN 0.058 nan 8.250 nan 0.000 0.447 44 E N 0.682 120.969 120.200 0.145 0.000 2.338 44 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 44 E C 1.010 177.814 176.600 0.339 0.000 1.007 44 E CA 0.821 57.378 56.400 0.262 0.000 0.849 44 E CB 0.210 30.000 29.700 0.149 0.000 0.774 44 E HN 0.237 nan 8.360 nan 0.000 0.506 45 K N 0.294 120.799 120.400 0.176 0.000 2.366 45 K HA 0.070 4.390 4.320 -0.000 0.000 0.198 45 K C 0.891 177.520 176.600 0.047 0.000 1.044 45 K CA 0.475 56.829 56.287 0.112 0.000 0.973 45 K CB 0.261 32.799 32.500 0.065 0.000 0.767 45 K HN 0.107 nan 8.250 nan 0.000 0.475 46 A N 1.351 124.209 122.820 0.064 0.000 2.274 46 A HA 0.233 4.553 4.320 -0.000 0.000 0.297 46 A C 0.101 177.656 177.584 -0.047 0.000 1.191 46 A CA -0.432 51.610 52.037 0.008 0.000 0.889 46 A CB 0.561 19.581 19.000 0.033 0.000 1.294 46 A HN 0.119 nan 8.150 nan 0.000 0.506 47 S N -0.946 114.713 115.700 -0.068 0.000 2.558 47 S HA -0.000 4.470 4.470 -0.000 0.000 0.293 47 S C 0.483 175.114 174.600 0.053 0.000 1.292 47 S CA -0.109 58.026 58.200 -0.108 0.000 1.063 47 S CB -0.164 63.004 63.200 -0.052 0.000 0.831 47 S HN 0.514 nan 8.310 nan 0.000 0.499 48 W N 3.006 124.314 121.300 0.014 0.000 2.519 48 W HA 0.032 4.692 4.660 -0.000 0.000 0.266 48 W C 2.350 178.878 176.519 0.015 0.000 1.253 48 W CA 0.340 57.695 57.345 0.017 0.000 1.274 48 W CB -1.875 27.599 29.460 0.023 0.000 1.114 48 W HN 0.717 nan 8.180 nan 0.000 0.596 49 S N -0.034 115.779 115.700 0.189 0.000 2.419 49 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 49 S C 1.817 176.471 174.600 0.091 0.000 1.019 49 S CA 1.492 59.759 58.200 0.113 0.000 0.982 49 S CB -0.373 62.865 63.200 0.063 0.000 0.789 49 S HN 0.124 nan 8.310 nan 0.000 0.490 50 S N 0.678 116.436 115.700 0.096 0.000 2.527 50 S HA 0.222 4.692 4.470 -0.000 0.000 0.222 50 S C 0.344 174.992 174.600 0.081 0.000 0.985 50 S CA 0.016 58.260 58.200 0.074 0.000 0.921 50 S CB -0.137 63.101 63.200 0.064 0.000 0.772 50 S HN 0.193 nan 8.310 nan 0.000 0.529 51 L N 3.263 124.554 121.223 0.112 0.000 2.410 51 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 51 L C 0.933 177.839 176.870 0.060 0.000 1.152 51 L CA -0.175 54.718 54.840 0.088 0.000 0.855 51 L CB 0.239 42.359 42.059 0.102 0.000 1.129 51 L HN 0.176 nan 8.230 nan 0.000 0.463 52 S N 3.527 119.252 115.700 0.042 0.000 2.603 52 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 52 S C 1.564 176.177 174.600 0.022 0.000 1.317 52 S CA -0.786 57.432 58.200 0.030 0.000 1.012 52 S CB 0.778 63.992 63.200 0.024 0.000 0.926 52 S HN 0.390 nan 8.310 nan 0.000 0.539 53 I N 1.534 122.113 120.570 0.016 0.000 2.087 53 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 53 I C 2.060 178.181 176.117 0.007 0.000 1.054 53 I CA 1.691 62.995 61.300 0.007 0.000 1.311 53 I CB -1.735 36.267 38.000 0.003 0.000 1.024 53 I HN 0.689 nan 8.210 nan 0.000 0.402 54 D N 0.424 120.830 120.400 0.010 0.000 2.149 54 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 54 D C 2.220 178.530 176.300 0.017 0.000 0.990 54 D CA 1.080 55.088 54.000 0.013 0.000 0.839 54 D CB -0.129 40.679 40.800 0.013 0.000 0.948 54 D HN 0.497 nan 8.370 nan 0.000 0.460 55 E N 0.227 120.437 120.200 0.016 0.000 2.107 55 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 55 E C 1.995 178.600 176.600 0.008 0.000 0.982 55 E CA 0.562 56.971 56.400 0.015 0.000 0.809 55 E CB 0.142 29.854 29.700 0.019 0.000 0.756 55 E HN 0.216 nan 8.360 nan 0.000 0.459 56 K N 0.444 120.845 120.400 0.001 0.000 2.026 56 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 56 K C 2.160 178.775 176.600 0.026 0.000 1.048 56 K CA 1.121 57.397 56.287 -0.017 0.000 0.929 56 K CB -0.113 32.371 32.500 -0.026 0.000 0.713 56 K HN -0.037 nan 8.250 nan 0.000 0.439 57 V N 1.672 121.604 119.914 0.031 0.000 2.332 57 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 57 V C 2.275 178.435 176.094 0.111 0.000 1.055 57 V CA 1.760 64.099 62.300 0.064 0.000 1.038 57 V CB -0.362 31.479 31.823 0.030 0.000 0.651 57 V HN 0.383 nan 8.190 nan 0.000 0.450 58 E N -0.260 119.978 120.200 0.064 0.000 2.106 58 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 58 E C 2.244 178.874 176.600 0.049 0.000 0.984 58 E CA 1.076 57.509 56.400 0.054 0.000 0.806 58 E CB -0.049 29.668 29.700 0.027 0.000 0.750 58 E HN 0.550 nan 8.360 nan 0.000 0.458 59 L N -0.064 121.180 121.223 0.035 0.000 2.093 59 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 59 L C 2.455 179.339 176.870 0.024 0.000 1.085 59 L CA 1.051 55.889 54.840 -0.003 0.000 0.755 59 L CB -0.464 41.563 42.059 -0.053 0.000 0.904 59 L HN 0.242 nan 8.230 nan 0.000 0.435 60 Y N 0.833 121.140 120.300 0.012 0.000 2.128 60 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 60 Y C 2.678 178.670 175.900 0.153 0.000 1.154 60 Y CA 1.484 59.658 58.100 0.124 0.000 1.149 60 Y CB -0.021 38.517 38.460 0.129 0.000 0.976 60 Y HN -0.020 nan 8.280 nan 0.000 0.505 61 R N 0.316 120.954 120.500 0.230 0.000 2.193 61 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 61 R C 2.176 178.517 176.300 0.068 0.000 1.110 61 R CA 1.055 57.250 56.100 0.158 0.000 0.988 61 R CB -0.969 29.428 30.300 0.162 0.000 0.871 61 R HN 0.462 nan 8.270 nan 0.000 0.458 62 L N -0.004 121.199 121.223 -0.034 0.000 2.179 62 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 62 L C 2.301 179.049 176.870 -0.203 0.000 1.096 62 L CA 0.926 55.700 54.840 -0.110 0.000 0.779 62 L CB -0.216 41.777 42.059 -0.111 0.000 0.922 62 L HN -0.004 nan 8.230 nan 0.000 0.443 63 K N 0.146 120.337 120.400 -0.348 0.000 2.098 63 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 63 K C 0.065 176.150 176.600 -0.858 0.000 1.051 63 K CA 0.974 56.844 56.287 -0.695 0.000 0.957 63 K CB 0.121 32.001 32.500 -1.034 0.000 0.738 63 K HN -0.010 nan 8.250 nan 0.000 0.447 64 F N -0.251 119.565 119.950 -0.223 0.000 2.561 64 F HA 0.373 4.900 4.527 -0.000 0.000 0.321 64 F C 1.154 176.763 175.800 -0.318 0.000 1.065 64 F CA -1.047 56.837 58.000 -0.193 0.000 0.934 64 F CB 1.860 40.617 39.000 -0.405 0.000 1.215 64 F HN -0.279 nan 8.300 nan 0.000 0.471 65 K N 0.486 120.739 120.400 -0.245 0.000 2.056 65 K HA 0.148 4.468 4.320 -0.000 0.000 0.205 65 K C -0.181 176.371 176.600 -0.080 0.000 1.035 65 K CA 0.807 56.735 56.287 -0.597 0.000 0.955 65 K CB 0.184 32.183 32.500 -0.834 0.000 0.769 65 K HN 0.671 nan 8.250 nan 0.000 0.447 66 E N 0.787 121.034 120.200 0.078 0.000 2.222 66 E HA 0.142 4.492 4.350 -0.000 0.000 0.267 66 E C -0.778 175.961 176.600 0.233 0.000 0.963 66 E CA -0.746 55.731 56.400 0.129 0.000 0.837 66 E CB 1.923 31.663 29.700 0.066 0.000 1.183 66 E HN 0.320 nan 8.360 nan 0.000 0.403 67 S N 0.474 116.324 115.700 0.250 0.000 2.624 67 S HA 0.136 4.606 4.470 -0.000 0.000 0.263 67 S C 0.782 175.518 174.600 0.227 0.000 1.287 67 S CA -0.523 57.849 58.200 0.287 0.000 0.990 67 S CB 0.306 63.583 63.200 0.128 0.000 0.950 67 S HN 0.434 nan 8.310 nan 0.000 0.561 68 F N 1.044 120.993 119.950 -0.001 0.000 2.120 68 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 68 F C 2.827 178.622 175.800 -0.009 0.000 1.095 68 F CA 1.499 59.489 58.000 -0.017 0.000 1.249 68 F CB -1.324 37.653 39.000 -0.038 0.000 0.995 68 F HN 0.774 nan 8.300 nan 0.000 0.480 69 A N -0.435 122.483 122.820 0.163 0.000 1.933 69 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 69 A C 2.145 179.759 177.584 0.051 0.000 1.175 69 A CA 1.892 53.978 52.037 0.082 0.000 0.628 69 A CB -0.719 18.310 19.000 0.050 0.000 0.814 69 A HN 0.459 nan 8.150 nan 0.000 0.444 70 E N -0.374 119.857 120.200 0.052 0.000 2.016 70 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 70 E C 2.207 178.814 176.600 0.013 0.000 0.985 70 E CA 1.499 57.920 56.400 0.035 0.000 0.802 70 E CB -0.380 29.349 29.700 0.048 0.000 0.762 70 E HN 0.861 nan 8.360 nan 0.000 0.448 71 M N 0.364 119.956 119.600 -0.012 0.000 2.358 71 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 71 M C 0.715 176.982 176.300 -0.054 0.000 1.064 71 M CA 1.451 56.719 55.300 -0.053 0.000 1.093 71 M CB -0.002 32.521 32.600 -0.128 0.000 1.401 71 M HN -0.140 nan 8.290 nan 0.000 0.440 72 N N 1.765 120.445 118.700 -0.034 0.000 2.270 72 N HA 0.106 4.846 4.740 -0.000 0.000 0.198 72 N C -0.136 175.378 175.510 0.006 0.000 1.117 72 N CA 0.049 53.088 53.050 -0.019 0.000 0.845 72 N CB -0.067 38.422 38.487 0.002 0.000 0.980 72 N HN 0.583 nan 8.380 nan 0.000 0.486 73 R N 0.808 121.315 120.500 0.012 0.000 2.543 73 R HA 0.258 4.598 4.340 -0.000 0.000 0.277 73 R C 0.190 176.508 176.300 0.029 0.000 1.074 73 R CA -0.313 55.801 56.100 0.023 0.000 1.076 73 R CB 0.387 30.702 30.300 0.025 0.000 0.993 73 R HN -0.068 nan 8.270 nan 0.000 0.459 74 S N 1.757 117.481 115.700 0.040 0.000 2.603 74 S HA 0.294 4.764 4.470 -0.000 0.000 0.268 74 S C 0.258 174.903 174.600 0.075 0.000 1.317 74 S CA -0.286 57.949 58.200 0.058 0.000 1.012 74 S CB 1.420 64.657 63.200 0.063 0.000 0.926 74 S HN 0.841 nan 8.310 nan 0.000 0.539 75 T N -1.228 113.388 114.554 0.104 0.000 2.910 75 T HA 0.482 4.832 4.350 -0.000 0.000 0.287 75 T C 0.152 174.941 174.700 0.149 0.000 1.050 75 T CA -1.071 61.087 62.100 0.097 0.000 1.011 75 T CB 0.884 69.792 68.868 0.066 0.000 1.195 75 T HN 0.496 nan 8.240 nan 0.000 0.540 76 N N 0.165 118.897 118.700 0.053 0.000 2.314 76 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 76 N C 1.286 176.678 175.510 -0.198 0.000 1.135 76 N CA 0.033 53.037 53.050 -0.077 0.000 0.835 76 N CB 0.159 38.574 38.487 -0.119 0.000 0.989 76 N HN 0.776 nan 8.380 nan 0.000 0.478 77 E N 0.796 120.978 120.200 -0.030 0.000 2.160 77 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 77 E C 1.620 178.201 176.600 -0.031 0.000 0.991 77 E CA 0.893 57.279 56.400 -0.024 0.000 0.810 77 E CB -0.018 29.709 29.700 0.046 0.000 0.742 77 E HN 0.494 nan 8.360 nan 0.000 0.466 78 W N 1.146 122.455 121.300 0.014 0.000 2.363 78 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 78 W C 1.308 177.840 176.519 0.023 0.000 1.212 78 W CA 0.689 58.045 57.345 0.018 0.000 1.260 78 W CB -0.663 28.807 29.460 0.015 0.000 1.131 78 W HN -0.062 nan 8.180 nan 0.000 0.530 79 K N 0.689 120.531 120.400 -0.930 0.000 2.026 79 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 79 K C 2.203 178.615 176.600 -0.313 0.000 1.048 79 K CA 2.516 58.308 56.287 -0.826 0.000 0.929 79 K CB -0.662 31.296 32.500 -0.903 0.000 0.713 79 K HN 0.007 nan 8.250 nan 0.000 0.439 80 T N 1.155 115.572 114.554 -0.228 0.000 2.746 80 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 80 T C 2.108 176.799 174.700 -0.016 0.000 1.039 80 T CA 1.208 63.247 62.100 -0.101 0.000 1.142 80 T CB -0.223 68.597 68.868 -0.080 0.000 0.866 80 T HN -0.052 nan 8.240 nan 0.000 0.444 81 V N 1.184 121.108 119.914 0.017 0.000 2.270 81 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 81 V C 2.702 178.859 176.094 0.106 0.000 1.043 81 V CA 1.322 63.668 62.300 0.076 0.000 1.014 81 V CB -0.723 31.160 31.823 0.099 0.000 0.645 81 V HN 0.303 nan 8.190 nan 0.000 0.447 82 V N 0.988 120.975 119.914 0.121 0.000 2.307 82 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 82 V C 2.667 178.833 176.094 0.120 0.000 1.045 82 V CA 2.160 64.549 62.300 0.148 0.000 1.024 82 V CB -1.488 30.466 31.823 0.219 0.000 0.651 82 V HN 0.610 nan 8.190 nan 0.000 0.449 83 G N -0.363 108.479 108.800 0.070 0.000 2.440 83 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 83 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 83 G C 1.722 176.698 174.900 0.127 0.000 1.154 83 G CA 1.107 46.246 45.100 0.065 0.000 0.767 83 G HN 0.615 nan 8.290 nan 0.000 0.552 84 A N 0.947 123.852 122.820 0.141 0.000 1.929 84 A HA 0.428 4.748 4.320 -0.000 0.000 0.216 84 A C 2.796 180.620 177.584 0.399 0.000 1.176 84 A CA 1.857 54.042 52.037 0.246 0.000 0.628 84 A CB -0.677 18.460 19.000 0.228 0.000 0.816 84 A HN 0.714 nan 8.150 nan 0.000 0.444 85 A N -0.082 122.905 122.820 0.278 0.000 1.865 85 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 85 A C 2.267 179.997 177.584 0.243 0.000 1.191 85 A CA 1.994 54.186 52.037 0.258 0.000 0.623 85 A CB -0.602 18.496 19.000 0.163 0.000 0.826 85 A HN 0.520 nan 8.150 nan 0.000 0.444 86 M N -2.100 117.612 119.600 0.187 0.000 2.175 86 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 86 M C 2.113 178.478 176.300 0.108 0.000 1.063 86 M CA 1.615 56.994 55.300 0.131 0.000 1.119 86 M CB -0.415 32.251 32.600 0.111 0.000 1.377 86 M HN 0.576 nan 8.290 nan 0.000 0.415 87 F N 0.668 120.639 119.950 0.035 0.000 2.095 87 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 87 F C 1.715 177.483 175.800 -0.052 0.000 1.104 87 F CA 1.770 59.729 58.000 -0.068 0.000 1.232 87 F CB -0.377 38.500 39.000 -0.205 0.000 0.987 87 F HN -0.066 nan 8.300 nan 0.000 0.475 88 F N 0.138 120.077 119.950 -0.018 0.000 2.367 88 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 88 F C 2.204 178.000 175.800 -0.008 0.000 1.094 88 F CA 0.888 58.872 58.000 -0.027 0.000 1.409 88 F CB -0.402 38.668 39.000 0.117 0.000 1.064 88 F HN -0.063 nan 8.300 nan 0.000 0.528 89 I N -0.429 120.232 120.570 0.153 0.000 2.394 89 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 89 I C 2.671 178.779 176.117 -0.016 0.000 1.136 89 I CA 1.236 62.582 61.300 0.077 0.000 1.425 89 I CB -0.894 37.150 38.000 0.073 0.000 1.079 89 I HN 0.176 nan 8.210 nan 0.000 0.425 90 G N 0.736 109.476 108.800 -0.100 0.000 2.404 90 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.215 90 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.215 90 G C 1.582 176.351 174.900 -0.219 0.000 1.174 90 G CA 0.394 45.392 45.100 -0.170 0.000 0.780 90 G HN 0.352 nan 8.290 nan 0.000 0.537 91 F N 2.474 122.139 119.950 -0.475 0.000 2.161 91 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 91 F C 2.725 178.432 175.800 -0.156 0.000 1.089 91 F CA 2.077 59.845 58.000 -0.387 0.000 1.282 91 F CB -0.520 38.205 39.000 -0.458 0.000 1.010 91 F HN 0.115 nan 8.300 nan 0.000 0.485 92 T N 0.411 114.863 114.554 -0.170 0.000 2.833 92 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 92 T C 2.185 176.759 174.700 -0.210 0.000 1.054 92 T CA 1.178 63.171 62.100 -0.179 0.000 1.135 92 T CB -0.730 68.127 68.868 -0.019 0.000 0.869 92 T HN 0.380 nan 8.240 nan 0.000 0.466 93 A N 1.095 123.811 122.820 -0.173 0.000 2.067 93 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 93 A C 2.232 179.721 177.584 -0.158 0.000 1.158 93 A CA 0.748 52.710 52.037 -0.125 0.000 0.661 93 A CB -0.682 18.269 19.000 -0.083 0.000 0.801 93 A HN 0.481 nan 8.150 nan 0.000 0.452 94 L N -0.679 120.375 121.223 -0.281 0.000 2.093 94 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 94 L C 2.398 179.143 176.870 -0.209 0.000 1.085 94 L CA 0.928 55.615 54.840 -0.256 0.000 0.755 94 L CB -0.531 41.310 42.059 -0.362 0.000 0.904 94 L HN 0.398 nan 8.230 nan 0.000 0.435 95 L N -0.735 120.292 121.223 -0.327 0.000 2.109 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 95 L C 2.459 179.329 176.870 -0.001 0.000 1.086 95 L CA 0.985 55.710 54.840 -0.192 0.000 0.760 95 L CB -0.397 41.507 42.059 -0.258 0.000 0.910 95 L HN 0.246 nan 8.230 nan 0.000 0.437 96 L N -0.389 120.815 121.223 -0.032 0.000 2.109 96 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 96 L C 2.464 179.366 176.870 0.053 0.000 1.086 96 L CA 1.081 55.932 54.840 0.019 0.000 0.760 96 L CB -0.241 41.819 42.059 0.002 0.000 0.910 96 L HN 0.180 nan 8.230 nan 0.000 0.437 97 I N -1.362 119.231 120.570 0.038 0.000 2.142 97 I HA -0.346 3.824 4.170 -0.000 0.000 0.240 97 I C 2.376 178.559 176.117 0.111 0.000 1.078 97 I CA 1.816 63.146 61.300 0.050 0.000 1.343 97 I CB -0.391 37.620 38.000 0.019 0.000 1.046 97 I HN 0.393 nan 8.210 nan 0.000 0.405 98 W N 2.007 123.290 121.300 -0.028 0.000 2.338 98 W HA -0.260 4.400 4.660 -0.000 0.000 0.304 98 W C 2.550 179.121 176.519 0.087 0.000 1.212 98 W CA 2.034 59.417 57.345 0.064 0.000 1.264 98 W CB -0.085 29.411 29.460 0.059 0.000 1.142 98 W HN 0.126 nan 8.180 nan 0.000 0.512 99 E N 0.575 120.976 120.200 0.334 0.000 2.058 99 E HA -0.341 4.009 4.350 -0.000 0.000 0.194 99 E C 2.080 178.575 176.600 -0.175 0.000 0.997 99 E CA 1.825 58.266 56.400 0.067 0.000 0.801 99 E CB -0.279 29.393 29.700 -0.046 0.000 0.746 99 E HN 0.139 nan 8.360 nan 0.000 0.450 100 K N -0.292 120.087 120.400 -0.035 0.000 2.147 100 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 100 K C 1.963 178.529 176.600 -0.057 0.000 1.049 100 K CA 1.875 58.197 56.287 0.058 0.000 0.936 100 K CB -0.343 32.221 32.500 0.107 0.000 0.722 100 K HN 0.222 nan 8.250 nan 0.000 0.446 101 H N -1.786 117.122 119.070 -0.269 0.000 2.307 101 H HA -0.025 4.531 4.556 -0.000 0.000 0.303 101 H C 0.855 175.830 175.328 -0.587 0.000 1.073 101 H CA 2.097 57.858 56.048 -0.478 0.000 1.338 101 H CB 0.120 29.446 29.762 -0.728 0.000 1.389 101 H HN 0.247 nan 8.280 nan 0.000 0.503 102 Y N -1.630 118.423 120.300 -0.411 0.000 2.481 102 Y HA 0.155 4.705 4.550 -0.000 0.000 0.258 102 Y C 1.854 177.494 175.900 -0.433 0.000 1.103 102 Y CA 0.232 58.010 58.100 -0.536 0.000 1.287 102 Y CB 0.783 38.571 38.460 -1.119 0.000 1.108 102 Y HN 0.094 nan 8.280 nan 0.000 0.529 103 V N -2.275 117.494 119.914 -0.241 0.000 2.743 103 V HA -0.015 4.105 4.120 -0.000 0.000 0.237 103 V C 0.181 176.237 176.094 -0.063 0.000 1.113 103 V CA 0.069 62.267 62.300 -0.169 0.000 1.141 103 V CB -0.252 31.430 31.823 -0.236 0.000 0.873 103 V HN 0.041 nan 8.190 nan 0.000 0.486 104 Y N 1.248 121.506 120.300 -0.071 0.000 2.402 104 Y HA 0.441 4.991 4.550 -0.000 0.000 0.333 104 Y C 1.228 177.067 175.900 -0.103 0.000 1.076 104 Y CA -0.155 57.900 58.100 -0.074 0.000 1.299 104 Y CB 0.652 39.067 38.460 -0.075 0.000 1.197 104 Y HN 0.302 nan 8.280 nan 0.000 0.517 105 G N 4.566 113.421 108.800 0.091 0.000 2.553 105 G HA2 0.309 4.269 3.960 -0.000 0.000 0.278 105 G HA3 0.309 4.269 3.960 -0.000 0.000 0.278 105 G C -2.347 172.530 174.900 -0.038 0.000 1.349 105 G CA -1.127 43.972 45.100 -0.000 0.000 1.037 105 G HN 0.427 nan 8.290 nan 0.000 0.508 106 P HA 0.271 nan 4.420 nan 0.000 0.274 106 P C 0.018 177.268 177.300 -0.083 0.000 1.237 106 P CA -0.229 62.829 63.100 -0.070 0.000 0.793 106 P CB 0.962 32.632 31.700 -0.050 0.000 0.977 107 I N -1.361 119.142 120.570 -0.112 0.000 2.834 107 I HA 0.497 4.667 4.170 -0.000 0.000 0.305 107 I C -2.190 173.911 176.117 -0.026 0.000 1.008 107 I CA -2.789 58.432 61.300 -0.131 0.000 1.273 107 I CB -0.976 36.849 38.000 -0.292 0.000 1.432 107 I HN 0.119 nan 8.210 nan 0.000 0.557 108 P HA -0.038 nan 4.420 nan 0.000 0.266 108 P C -0.108 177.171 177.300 -0.036 0.000 1.186 108 P CA 0.372 63.477 63.100 0.010 0.000 0.767 108 P CB 0.201 31.902 31.700 0.001 0.000 0.820 109 H N -0.764 118.213 119.070 -0.155 0.000 2.543 109 H HA -0.088 4.468 4.556 -0.000 0.000 0.286 109 H C 1.062 176.158 175.328 -0.387 0.000 1.037 109 H CA 1.456 57.381 56.048 -0.205 0.000 1.250 109 H CB -0.923 28.703 29.762 -0.227 0.000 1.373 109 H HN 0.338 nan 8.280 nan 0.000 0.580 110 T N -2.979 110.859 114.554 -1.193 0.000 3.160 110 T HA -0.026 4.324 4.350 -0.000 0.000 0.257 110 T C 0.798 175.074 174.700 -0.707 0.000 1.147 110 T CA 0.168 61.395 62.100 -1.454 0.000 1.064 110 T CB -0.558 67.442 68.868 -1.448 0.000 0.949 110 T HN 0.359 nan 8.240 nan 0.000 0.526 111 F N 1.326 121.125 119.950 -0.253 0.000 2.695 111 F HA 0.406 4.933 4.527 -0.000 0.000 0.303 111 F C 1.015 176.819 175.800 0.008 0.000 1.091 111 F CA -0.939 57.016 58.000 -0.076 0.000 1.300 111 F CB -0.070 38.877 39.000 -0.087 0.000 1.071 111 F HN 0.164 nan 8.300 nan 0.000 0.578 112 E N 0.952 121.252 120.200 0.167 0.000 2.404 112 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 112 E C 1.296 178.012 176.600 0.194 0.000 1.074 112 E CA 0.045 56.551 56.400 0.177 0.000 0.917 112 E CB 0.646 30.461 29.700 0.192 0.000 0.965 112 E HN 0.306 nan 8.360 nan 0.000 0.433 113 E N 2.449 122.739 120.200 0.149 0.000 2.070 113 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 113 E C 1.729 178.406 176.600 0.128 0.000 1.004 113 E CA 1.769 58.245 56.400 0.128 0.000 0.805 113 E CB 0.127 29.884 29.700 0.095 0.000 0.744 113 E HN 0.620 nan 8.360 nan 0.000 0.451 114 E N -0.102 120.177 120.200 0.131 0.000 2.072 114 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 114 E C 1.834 178.497 176.600 0.104 0.000 0.985 114 E CA 0.980 57.440 56.400 0.099 0.000 0.801 114 E CB -0.382 29.373 29.700 0.091 0.000 0.750 114 E HN 0.505 nan 8.360 nan 0.000 0.452 115 W N 1.133 122.446 121.300 0.022 0.000 2.318 115 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 115 W C 1.817 178.315 176.519 -0.035 0.000 1.221 115 W CA 1.532 58.875 57.345 -0.004 0.000 1.266 115 W CB -0.471 28.979 29.460 -0.016 0.000 1.150 115 W HN 0.023 nan 8.180 nan 0.000 0.496 116 V N 1.478 121.530 119.914 0.230 0.000 2.343 116 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 116 V C 2.713 178.842 176.094 0.059 0.000 1.051 116 V CA 2.306 64.689 62.300 0.138 0.000 1.036 116 V CB -1.628 30.280 31.823 0.142 0.000 0.654 116 V HN 0.240 nan 8.190 nan 0.000 0.451 117 A N -0.279 122.568 122.820 0.045 0.000 1.908 117 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 117 A C 2.305 179.854 177.584 -0.059 0.000 1.181 117 A CA 2.124 54.171 52.037 0.017 0.000 0.627 117 A CB -0.406 18.606 19.000 0.021 0.000 0.818 117 A HN 0.560 nan 8.150 nan 0.000 0.445 118 K N -0.985 119.335 120.400 -0.133 0.000 2.103 118 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 118 K C 2.377 178.838 176.600 -0.232 0.000 1.052 118 K CA 1.294 57.450 56.287 -0.218 0.000 0.945 118 K CB -0.122 32.175 32.500 -0.338 0.000 0.722 118 K HN 0.673 nan 8.250 nan 0.000 0.443 119 Q N 0.532 120.183 119.800 -0.247 0.000 2.119 119 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 119 Q C 1.497 177.448 176.000 -0.083 0.000 0.972 119 Q CA 1.592 57.288 55.803 -0.178 0.000 0.847 119 Q CB 0.119 28.797 28.738 -0.101 0.000 0.903 119 Q HN 0.190 nan 8.270 nan 0.000 0.433 120 T N 0.874 115.415 114.554 -0.021 0.000 2.737 120 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 120 T C 1.608 176.297 174.700 -0.017 0.000 1.038 120 T CA 1.567 63.720 62.100 0.088 0.000 1.144 120 T CB -0.194 68.784 68.868 0.183 0.000 0.866 120 T HN 0.325 nan 8.240 nan 0.000 0.434 121 K N 1.323 121.646 120.400 -0.129 0.000 2.001 121 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 121 K C 2.419 178.929 176.600 -0.151 0.000 1.050 121 K CA 1.667 57.824 56.287 -0.217 0.000 0.934 121 K CB -0.183 32.201 32.500 -0.194 0.000 0.718 121 K HN 0.125 nan 8.250 nan 0.000 0.443 122 R N 0.046 120.475 120.500 -0.117 0.000 2.103 122 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 122 R C 2.325 178.596 176.300 -0.049 0.000 1.142 122 R CA 2.267 58.314 56.100 -0.088 0.000 0.960 122 R CB -0.232 30.004 30.300 -0.107 0.000 0.858 122 R HN 0.332 nan 8.270 nan 0.000 0.439 123 M N 0.076 119.656 119.600 -0.034 0.000 2.108 123 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 123 M C 2.169 178.539 176.300 0.117 0.000 1.066 123 M CA 1.660 56.958 55.300 -0.003 0.000 1.107 123 M CB -0.181 32.355 32.600 -0.107 0.000 1.356 123 M HN 0.231 nan 8.290 nan 0.000 0.406 124 L N -0.492 120.791 121.223 0.101 0.000 2.141 124 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 124 L C 1.813 178.754 176.870 0.118 0.000 1.094 124 L CA 0.800 55.674 54.840 0.056 0.000 0.763 124 L CB -0.689 41.113 42.059 -0.428 0.000 0.908 124 L HN 0.268 nan 8.230 nan 0.000 0.437 125 D N 0.202 120.617 120.400 0.025 0.000 2.224 125 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 125 D C 2.090 178.404 176.300 0.024 0.000 0.965 125 D CA 1.259 55.278 54.000 0.032 0.000 0.852 125 D CB 0.047 40.837 40.800 -0.017 0.000 0.947 125 D HN 0.472 nan 8.370 nan 0.000 0.494 126 M N -1.052 118.563 119.600 0.025 0.000 2.428 126 M HA 0.199 4.679 4.480 -0.000 0.000 0.239 126 M C -0.322 176.000 176.300 0.035 0.000 1.121 126 M CA 0.141 55.448 55.300 0.013 0.000 1.019 126 M CB 0.313 32.909 32.600 -0.005 0.000 1.485 126 M HN -0.339 nan 8.290 nan 0.000 0.484 127 K N 1.086 121.538 120.400 0.086 0.000 3.244 127 K HA -0.095 4.225 4.320 -0.000 0.000 0.270 127 K C -0.799 175.881 176.600 0.132 0.000 1.016 127 K CA 0.187 56.548 56.287 0.123 0.000 0.754 127 K CB -2.302 30.212 32.500 0.023 0.000 1.326 127 K HN 0.382 nan 8.250 nan 0.000 0.465 128 V N 0.907 120.917 119.914 0.161 0.000 2.585 128 V HA 0.165 4.285 4.120 -0.000 0.000 0.296 128 V C 1.310 177.543 176.094 0.230 0.000 1.035 128 V CA 0.886 63.258 62.300 0.119 0.000 1.084 128 V CB 0.951 32.763 31.823 -0.017 0.000 0.953 128 V HN 0.720 nan 8.190 nan 0.000 0.483 129 A N 6.713 129.628 122.820 0.159 0.000 2.154 129 A HA -0.114 4.206 4.320 -0.000 0.000 0.274 129 A C -0.826 176.884 177.584 0.211 0.000 1.373 129 A CA 0.668 52.812 52.037 0.178 0.000 0.751 129 A CB -0.932 18.189 19.000 0.201 0.000 1.149 129 A HN 0.803 nan 8.150 nan 0.000 0.337 130 P HA -0.010 nan 4.420 nan 0.000 0.227 130 P C 1.231 178.609 177.300 0.130 0.000 1.161 130 P CA 0.931 64.126 63.100 0.159 0.000 0.788 130 P CB 0.116 31.876 31.700 0.099 0.000 0.822 131 I N -0.420 120.213 120.570 0.104 0.000 2.400 131 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 131 I C 2.395 178.566 176.117 0.089 0.000 1.109 131 I CA 1.665 63.014 61.300 0.082 0.000 1.425 131 I CB -0.635 37.401 38.000 0.061 0.000 1.094 131 I HN -0.064 nan 8.210 nan 0.000 0.425 132 Q N -1.635 118.226 119.800 0.102 0.000 2.353 132 Q HA 0.216 4.556 4.340 -0.000 0.000 0.226 132 Q C 1.993 178.064 176.000 0.119 0.000 0.741 132 Q CA 0.580 56.441 55.803 0.097 0.000 0.934 132 Q CB -0.071 28.711 28.738 0.073 0.000 1.292 132 Q HN 0.367 nan 8.270 nan 0.000 0.481 133 G N 0.475 109.362 108.800 0.145 0.000 2.414 133 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 133 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 133 G C 0.803 175.864 174.900 0.268 0.000 1.188 133 G CA 1.113 46.319 45.100 0.177 0.000 0.783 133 G HN 0.217 nan 8.290 nan 0.000 0.537 134 F N -0.328 119.698 119.950 0.128 0.000 1.941 134 F HA 0.249 4.776 4.527 -0.000 0.000 0.230 134 F C 2.656 178.624 175.800 0.280 0.000 1.181 134 F CA 0.778 58.885 58.000 0.178 0.000 1.294 134 F CB -0.199 38.885 39.000 0.141 0.000 1.748 134 F HN 0.036 nan 8.300 nan 0.000 0.419 135 S N 1.124 117.067 115.700 0.405 0.000 2.400 135 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 135 S C 2.050 176.857 174.600 0.345 0.000 1.025 135 S CA 1.072 59.486 58.200 0.358 0.000 0.993 135 S CB -0.845 62.627 63.200 0.452 0.000 0.808 135 S HN 0.517 nan 8.310 nan 0.000 0.478 136 A N 1.212 124.192 122.820 0.268 0.000 2.139 136 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 136 A C 1.840 179.536 177.584 0.186 0.000 1.159 136 A CA 1.381 53.545 52.037 0.210 0.000 0.662 136 A CB -0.331 18.761 19.000 0.153 0.000 0.796 136 A HN 0.470 nan 8.150 nan 0.000 0.463 137 K N -1.841 118.682 120.400 0.206 0.000 2.372 137 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 137 K C -0.174 176.631 176.600 0.341 0.000 1.022 137 K CA -0.378 56.037 56.287 0.214 0.000 1.125 137 K CB 0.339 32.935 32.500 0.159 0.000 0.855 137 K HN 0.664 nan 8.250 nan 0.000 0.524 138 W N 1.708 122.995 121.300 -0.021 0.000 2.573 138 W HA 0.233 4.893 4.660 -0.000 0.000 0.326 138 W C -1.279 175.053 176.519 -0.312 0.000 1.049 138 W CA -0.579 56.557 57.345 -0.348 0.000 1.220 138 W CB 1.175 30.178 29.460 -0.762 0.000 1.373 138 W HN -0.104 nan 8.180 nan 0.000 0.507 139 D N 4.485 124.259 120.400 -1.044 0.000 2.380 139 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 139 D C 0.393 176.271 176.300 -0.703 0.000 1.154 139 D CA -0.109 53.508 54.000 -0.639 0.000 0.859 139 D CB 0.535 41.014 40.800 -0.535 0.000 1.045 139 D HN 0.352 nan 8.370 nan 0.000 0.495 140 Y N 1.698 121.910 120.300 -0.148 0.000 2.571 140 Y HA -0.071 4.479 4.550 -0.000 0.000 0.294 140 Y C 1.845 177.732 175.900 -0.021 0.000 1.141 140 Y CA 0.493 58.618 58.100 0.043 0.000 1.308 140 Y CB 0.418 38.947 38.460 0.116 0.000 1.002 140 Y HN 0.391 nan 8.280 nan 0.000 0.551 141 D N -0.042 120.379 120.400 0.034 0.000 2.232 141 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 141 D C 1.511 177.767 176.300 -0.074 0.000 0.982 141 D CA 0.925 54.922 54.000 -0.006 0.000 0.892 141 D CB -0.213 40.581 40.800 -0.011 0.000 1.040 141 D HN 0.242 nan 8.370 nan 0.000 0.463 142 K N 1.103 121.413 120.400 -0.150 0.000 2.574 142 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 142 K C 0.315 176.773 176.600 -0.237 0.000 1.035 142 K CA -0.030 56.153 56.287 -0.174 0.000 0.982 142 K CB -0.149 32.237 32.500 -0.190 0.000 0.795 142 K HN 0.154 nan 8.250 nan 0.000 0.491 143 N N 1.969 120.493 118.700 -0.294 0.000 2.714 143 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 143 N C -1.225 173.925 175.510 -0.599 0.000 1.024 143 N CA 0.949 53.825 53.050 -0.290 0.000 0.726 143 N CB -0.610 37.862 38.487 -0.026 0.000 0.908 143 N HN 0.596 nan 8.380 nan 0.000 0.542 144 E N -0.982 118.425 120.200 -1.321 0.000 2.437 144 E HA 0.261 4.611 4.350 -0.000 0.000 0.280 144 E C -1.061 174.503 176.600 -1.727 0.000 1.044 144 E CA -1.015 54.570 56.400 -1.359 0.000 0.826 144 E CB 0.227 29.607 29.700 -0.533 0.000 1.358 144 E HN 0.179 nan 8.360 nan 0.000 0.459 145 W N 1.899 122.731 121.300 -0.779 0.000 2.264 145 W HA 0.178 4.838 4.660 -0.000 0.000 0.331 145 W C 0.462 176.780 176.519 -0.335 0.000 1.364 145 W CA -0.244 56.879 57.345 -0.371 0.000 1.253 145 W CB 0.487 29.907 29.460 -0.068 0.000 1.215 145 W HN 0.185 nan 8.180 nan 0.000 0.561 146 K N 4.295 124.672 120.400 -0.039 0.000 2.504 146 K HA -0.090 4.230 4.320 -0.000 0.000 0.278 146 K C 0.446 177.049 176.600 0.005 0.000 1.025 146 K CA 0.276 56.534 56.287 -0.049 0.000 1.093 146 K CB 0.313 32.803 32.500 -0.017 0.000 0.873 146 K HN 0.373 nan 8.250 nan 0.000 0.483 147 K N 0.000 120.385 120.400 -0.026 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.279 56.287 -0.013 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