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 1v8c_1_D DATA FIRST_RESID 1 DATA SEQUENCE PKVNLYATFR DLTGKSQLEL PGATVGEVLE NLVRAYPALK EELFEGEGLA DATA SEQUENCE ERVSVFLEGR DVRYLQGLST PLSPGATLDL FPPVAGGGFE RTFGAFPPWL DATA SEQUENCE LERYLEEWGG TREGEGVYRL PGAVVRFREV EPLKVGSLSI PQLRVEVEGE DATA SEQUENCE EAERWFERIA FAASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.709 31.700 0.016 0.000 0.726 2 K N 0.432 120.839 120.400 0.011 0.000 2.130 2 K HA 0.726 5.056 4.320 0.017 0.000 0.268 2 K C -0.984 175.616 176.600 0.000 0.000 0.983 2 K CA -0.884 55.405 56.287 0.003 0.000 0.893 2 K CB 1.811 34.313 32.500 0.004 0.000 1.066 2 K HN 0.092 nan 8.250 nan 0.000 0.450 3 V N 3.081 122.984 119.914 -0.019 0.000 2.483 3 V HA 0.211 4.341 4.120 0.017 0.000 0.297 3 V C -0.721 175.329 176.094 -0.073 0.000 1.027 3 V CA -1.145 61.133 62.300 -0.036 0.000 0.855 3 V CB 1.553 33.344 31.823 -0.054 0.000 0.995 3 V HN 0.721 nan 8.190 nan 0.000 0.424 4 N N 4.886 123.543 118.700 -0.072 0.000 2.434 4 N HA 0.577 5.327 4.740 0.017 0.000 0.272 4 N C -0.849 174.494 175.510 -0.279 0.000 1.040 4 N CA -0.276 52.663 53.050 -0.185 0.000 0.956 4 N CB 2.173 40.590 38.487 -0.117 0.000 1.108 4 N HN 0.536 nan 8.380 nan 0.000 0.481 5 L N 2.708 123.699 121.223 -0.386 0.000 2.317 5 L HA 0.486 4.836 4.340 0.017 0.000 0.281 5 L C -0.738 175.862 176.870 -0.449 0.000 1.024 5 L CA -0.792 53.891 54.840 -0.261 0.000 0.810 5 L CB 0.658 42.628 42.059 -0.148 0.000 1.240 5 L HN 0.385 nan 8.230 nan 0.000 0.427 6 Y N 0.858 121.133 120.300 -0.042 0.000 2.562 6 Y HA 0.658 5.217 4.550 0.015 0.000 0.343 6 Y C 0.839 176.768 175.900 0.049 0.000 1.025 6 Y CA 0.116 58.209 58.100 -0.012 0.000 1.082 6 Y CB 1.783 40.174 38.460 -0.115 0.000 1.264 6 Y HN 0.829 nan 8.280 nan 0.000 0.478 7 A N 0.394 123.349 122.820 0.225 0.000 5.324 7 A HA -0.382 3.948 4.320 0.017 0.000 0.337 7 A C 1.892 179.475 177.584 -0.002 0.000 1.730 7 A CA 2.834 54.931 52.037 0.100 0.000 0.711 7 A CB -2.251 16.814 19.000 0.108 0.000 1.434 7 A HN 0.897 nan 8.150 nan 0.000 0.400 8 T N -0.424 114.066 114.554 -0.107 0.000 2.653 8 T HA -0.198 4.162 4.350 0.017 0.000 0.268 8 T C 1.515 176.167 174.700 -0.080 0.000 1.035 8 T CA 2.420 64.425 62.100 -0.158 0.000 1.154 8 T CB -0.511 68.172 68.868 -0.309 0.000 0.862 8 T HN 0.486 nan 8.240 nan 0.000 0.441 9 F N 1.163 121.114 119.950 0.002 0.000 2.216 9 F HA 0.042 4.580 4.527 0.018 0.000 0.300 9 F C 2.514 178.256 175.800 -0.098 0.000 1.085 9 F CA 0.469 58.443 58.000 -0.044 0.000 1.326 9 F CB -0.670 38.302 39.000 -0.048 0.000 1.027 9 F HN 0.052 nan 8.300 nan 0.000 0.497 10 R N 0.407 120.955 120.500 0.081 0.000 2.090 10 R HA -0.119 4.231 4.340 0.017 0.000 0.228 10 R C 1.759 178.037 176.300 -0.037 0.000 1.110 10 R CA 1.571 57.654 56.100 -0.030 0.000 0.973 10 R CB -0.225 30.043 30.300 -0.053 0.000 0.869 10 R HN 0.150 nan 8.270 nan 0.000 0.440 11 D N 0.771 121.165 120.400 -0.010 0.000 2.097 11 D HA -0.151 4.499 4.640 0.017 0.000 0.197 11 D C 2.018 178.316 176.300 -0.004 0.000 0.984 11 D CA 1.071 55.064 54.000 -0.011 0.000 0.826 11 D CB -0.223 40.573 40.800 -0.006 0.000 0.973 11 D HN 0.260 nan 8.370 nan 0.000 0.460 12 L N 0.736 121.971 121.223 0.020 0.000 2.187 12 L HA -0.158 4.192 4.340 0.017 0.000 0.213 12 L C 2.478 179.348 176.870 -0.000 0.000 1.100 12 L CA 1.643 56.508 54.840 0.042 0.000 0.765 12 L CB -0.482 41.641 42.059 0.106 0.000 0.904 12 L HN 0.204 nan 8.230 nan 0.000 0.437 13 T N -5.529 108.954 114.554 -0.117 0.000 2.969 13 T HA 0.253 4.613 4.350 0.017 0.000 0.250 13 T C 1.465 176.010 174.700 -0.258 0.000 1.021 13 T CA 0.504 62.381 62.100 -0.372 0.000 1.003 13 T CB 0.823 69.203 68.868 -0.814 0.000 1.040 13 T HN 0.355 nan 8.240 nan 0.000 0.492 14 G N 1.709 110.423 108.800 -0.143 0.000 2.143 14 G HA2 -0.182 3.788 3.960 0.017 0.000 0.248 14 G HA3 -0.182 3.788 3.960 0.017 0.000 0.248 14 G C -0.148 174.688 174.900 -0.108 0.000 0.991 14 G CA 0.209 45.257 45.100 -0.086 0.000 0.689 14 G HN 0.651 nan 8.290 nan 0.000 0.522 15 K N -0.288 120.008 120.400 -0.173 0.000 2.375 15 K HA 0.671 5.001 4.320 0.017 0.000 0.249 15 K C 0.735 177.238 176.600 -0.162 0.000 0.942 15 K CA -0.391 55.801 56.287 -0.157 0.000 0.806 15 K CB 1.720 34.103 32.500 -0.195 0.000 1.227 15 K HN 0.005 nan 8.250 nan 0.000 0.430 16 S N 0.635 116.249 115.700 -0.144 0.000 2.456 16 S HA 0.001 4.481 4.470 0.017 0.000 0.224 16 S C 0.254 174.729 174.600 -0.207 0.000 1.035 16 S CA 0.457 58.544 58.200 -0.189 0.000 0.940 16 S CB 0.401 63.507 63.200 -0.157 0.000 0.799 16 S HN 0.556 nan 8.310 nan 0.000 0.508 17 Q N 0.040 119.755 119.800 -0.143 0.000 2.340 17 Q HA 0.612 4.962 4.340 0.017 0.000 0.276 17 Q C -2.161 173.795 176.000 -0.073 0.000 1.048 17 Q CA -0.515 55.219 55.803 -0.114 0.000 0.832 17 Q CB 1.273 29.958 28.738 -0.089 0.000 1.373 17 Q HN 0.201 nan 8.270 nan 0.000 0.409 18 L N 1.607 122.798 121.223 -0.055 0.000 2.376 18 L HA 0.597 4.947 4.340 0.017 0.000 0.258 18 L C -0.987 175.881 176.870 -0.004 0.000 1.013 18 L CA -0.812 54.020 54.840 -0.014 0.000 0.822 18 L CB 2.504 44.568 42.059 0.008 0.000 1.388 18 L HN 0.689 nan 8.230 nan 0.000 0.413 19 E N 1.979 122.186 120.200 0.012 0.000 2.165 19 E HA 0.683 5.043 4.350 0.017 0.000 0.266 19 E C -1.780 174.831 176.600 0.018 0.000 0.889 19 E CA -0.424 55.983 56.400 0.010 0.000 0.756 19 E CB 1.321 31.027 29.700 0.009 0.000 1.131 19 E HN 0.412 nan 8.360 nan 0.000 0.411 20 L N 5.611 126.843 121.223 0.016 0.000 2.371 20 L HA 0.622 4.972 4.340 0.017 0.000 0.262 20 L C -2.230 174.648 176.870 0.013 0.000 1.006 20 L CA -2.274 52.576 54.840 0.018 0.000 0.818 20 L CB 2.250 44.322 42.059 0.023 0.000 1.354 20 L HN 0.544 nan 8.230 nan 0.000 0.415 21 P HA 0.454 nan 4.420 nan 0.000 0.276 21 P C -0.534 176.773 177.300 0.011 0.000 1.252 21 P CA -0.138 62.967 63.100 0.009 0.000 0.802 21 P CB 1.479 33.182 31.700 0.005 0.000 1.035 22 G N -1.128 107.678 108.800 0.010 0.000 2.312 22 G HA2 0.312 4.282 3.960 0.017 0.000 0.322 22 G HA3 0.312 4.282 3.960 0.017 0.000 0.322 22 G C -0.101 174.807 174.900 0.012 0.000 1.645 22 G CA -0.026 45.082 45.100 0.012 0.000 0.919 22 G HN 0.445 nan 8.290 nan 0.000 0.699 23 A N 0.513 123.340 122.820 0.011 0.000 2.267 23 A HA 0.679 5.009 4.320 0.017 0.000 0.213 23 A C 1.364 178.956 177.584 0.013 0.000 1.192 23 A CA 1.899 53.943 52.037 0.011 0.000 0.851 23 A CB 0.071 19.077 19.000 0.009 0.000 0.881 23 A HN 2.199 nan 8.150 nan 0.000 0.494 24 T N -5.562 109.001 114.554 0.015 0.000 2.883 24 T HA 0.439 4.799 4.350 0.017 0.000 0.296 24 T C 0.780 175.491 174.700 0.019 0.000 1.117 24 T CA 0.050 62.159 62.100 0.015 0.000 1.006 24 T CB 1.262 70.139 68.868 0.015 0.000 1.191 24 T HN -0.016 nan 8.240 nan 0.000 0.508 25 V N 1.630 121.553 119.914 0.015 0.000 2.332 25 V HA -0.058 4.072 4.120 0.017 0.000 0.248 25 V C 2.869 178.982 176.094 0.031 0.000 1.055 25 V CA 2.699 65.006 62.300 0.011 0.000 1.038 25 V CB -1.413 30.405 31.823 -0.007 0.000 0.651 25 V HN 1.115 nan 8.190 nan 0.000 0.450 26 G N -0.592 108.237 108.800 0.048 0.000 2.446 26 G HA2 -0.242 3.728 3.960 0.017 0.000 0.217 26 G HA3 -0.242 3.728 3.960 0.017 0.000 0.217 26 G C 1.451 176.408 174.900 0.096 0.000 1.168 26 G CA 0.923 46.083 45.100 0.100 0.000 0.771 26 G HN 0.581 nan 8.290 nan 0.000 0.551 27 E N -0.011 120.220 120.200 0.051 0.000 2.077 27 E HA -0.102 4.258 4.350 0.017 0.000 0.193 27 E C 2.760 179.385 176.600 0.042 0.000 0.989 27 E CA 1.087 57.508 56.400 0.036 0.000 0.800 27 E CB -0.205 29.506 29.700 0.019 0.000 0.746 27 E HN 0.322 nan 8.360 nan 0.000 0.452 28 V N 1.753 121.691 119.914 0.039 0.000 2.295 28 V HA -0.247 3.883 4.120 0.017 0.000 0.246 28 V C 2.347 178.470 176.094 0.049 0.000 1.049 28 V CA 1.461 63.780 62.300 0.033 0.000 1.024 28 V CB -0.441 31.393 31.823 0.019 0.000 0.648 28 V HN 0.265 nan 8.190 nan 0.000 0.447 29 L N -0.472 120.796 121.223 0.075 0.000 2.141 29 L HA -0.158 4.192 4.340 0.017 0.000 0.209 29 L C 2.542 179.560 176.870 0.247 0.000 1.094 29 L CA 1.470 56.381 54.840 0.118 0.000 0.763 29 L CB -0.641 41.464 42.059 0.077 0.000 0.908 29 L HN 0.408 nan 8.230 nan 0.000 0.437 30 E N 0.126 120.448 120.200 0.203 0.000 2.077 30 E HA -0.185 4.175 4.350 0.017 0.000 0.193 30 E C 1.871 178.498 176.600 0.046 0.000 0.989 30 E CA 0.938 57.382 56.400 0.074 0.000 0.800 30 E CB -0.043 29.647 29.700 -0.016 0.000 0.746 30 E HN 0.449 nan 8.360 nan 0.000 0.452 31 N N 0.829 119.556 118.700 0.044 0.000 2.244 31 N HA -0.127 4.623 4.740 0.017 0.000 0.183 31 N C 1.835 177.372 175.510 0.044 0.000 1.016 31 N CA 0.518 53.584 53.050 0.026 0.000 0.866 31 N CB -0.120 38.379 38.487 0.020 0.000 0.980 31 N HN 0.112 nan 8.380 nan 0.000 0.430 32 L N 0.878 122.142 121.223 0.068 0.000 2.046 32 L HA -0.040 4.310 4.340 0.017 0.000 0.208 32 L C 1.933 178.873 176.870 0.117 0.000 1.077 32 L CA 1.277 56.168 54.840 0.086 0.000 0.747 32 L CB -0.547 41.530 42.059 0.029 0.000 0.896 32 L HN -0.130 nan 8.230 nan 0.000 0.432 33 V N -0.178 119.806 119.914 0.118 0.000 2.515 33 V HA -0.200 3.930 4.120 0.017 0.000 0.250 33 V C 2.686 178.811 176.094 0.052 0.000 1.058 33 V CA 1.707 64.076 62.300 0.115 0.000 1.064 33 V CB -0.676 31.230 31.823 0.138 0.000 0.675 33 V HN 0.447 nan 8.190 nan 0.000 0.461 34 R N 0.123 120.632 120.500 0.015 0.000 2.115 34 R HA -0.028 4.322 4.340 0.017 0.000 0.226 34 R C 2.411 178.666 176.300 -0.075 0.000 1.100 34 R CA 1.299 57.382 56.100 -0.029 0.000 0.980 34 R CB -0.450 29.829 30.300 -0.034 0.000 0.875 34 R HN 0.524 nan 8.270 nan 0.000 0.445 35 A N 0.284 123.062 122.820 -0.070 0.000 1.898 35 A HA -0.092 4.238 4.320 0.017 0.000 0.216 35 A C 0.251 177.491 177.584 -0.573 0.000 1.181 35 A CA 0.996 52.888 52.037 -0.242 0.000 0.620 35 A CB 0.030 19.002 19.000 -0.046 0.000 0.819 35 A HN 0.299 nan 8.150 nan 0.000 0.442 36 Y N -1.823 118.480 120.300 0.005 0.000 2.628 36 Y HA 0.348 4.907 4.550 0.016 0.000 0.354 36 Y C -2.181 173.735 175.900 0.026 0.000 1.061 36 Y CA -2.020 56.088 58.100 0.014 0.000 1.251 36 Y CB 1.139 39.607 38.460 0.013 0.000 1.098 36 Y HN 0.131 nan 8.280 nan 0.000 0.626 37 P HA -0.251 nan 4.420 nan 0.000 0.219 37 P C 1.412 178.775 177.300 0.105 0.000 1.144 37 P CA 1.900 65.044 63.100 0.073 0.000 0.806 37 P CB 0.384 32.101 31.700 0.029 0.000 0.771 38 A N -1.128 121.773 122.820 0.134 0.000 2.121 38 A HA -0.105 4.225 4.320 0.017 0.000 0.218 38 A C 1.952 179.627 177.584 0.150 0.000 1.154 38 A CA 1.080 53.195 52.037 0.130 0.000 0.679 38 A CB -1.317 17.764 19.000 0.135 0.000 0.795 38 A HN 0.197 nan 8.150 nan 0.000 0.458 39 L N -1.316 120.009 121.223 0.170 0.000 2.446 39 L HA -0.007 4.343 4.340 0.017 0.000 0.219 39 L C 2.275 179.255 176.870 0.184 0.000 1.116 39 L CA 0.699 55.650 54.840 0.184 0.000 0.844 39 L CB -0.280 41.844 42.059 0.110 0.000 0.970 39 L HN 0.430 nan 8.230 nan 0.000 0.457 40 K N 1.135 121.638 120.400 0.172 0.000 2.015 40 K HA -0.271 4.059 4.320 0.017 0.000 0.216 40 K C 1.811 178.536 176.600 0.208 0.000 1.052 40 K CA 2.232 58.640 56.287 0.202 0.000 0.937 40 K CB 0.104 32.679 32.500 0.125 0.000 0.719 40 K HN 0.151 nan 8.250 nan 0.000 0.446 41 E N 0.503 120.794 120.200 0.152 0.000 2.204 41 E HA -0.159 4.201 4.350 0.017 0.000 0.195 41 E C 1.868 178.553 176.600 0.142 0.000 0.990 41 E CA 1.183 57.661 56.400 0.130 0.000 0.821 41 E CB -0.017 29.740 29.700 0.095 0.000 0.750 41 E HN 0.373 nan 8.360 nan 0.000 0.477 42 E N -0.157 120.153 120.200 0.182 0.000 2.122 42 E HA 0.010 4.370 4.350 0.017 0.000 0.190 42 E C 2.131 178.884 176.600 0.255 0.000 0.977 42 E CA 0.450 56.988 56.400 0.229 0.000 0.820 42 E CB -0.028 29.887 29.700 0.358 0.000 0.770 42 E HN 0.301 nan 8.360 nan 0.000 0.462 43 L N -0.772 120.554 121.223 0.172 0.000 2.168 43 L HA 0.105 4.455 4.340 0.017 0.000 0.203 43 L C 0.354 177.061 176.870 -0.272 0.000 1.078 43 L CA 0.406 55.195 54.840 -0.085 0.000 0.780 43 L CB 0.259 42.157 42.059 -0.267 0.000 0.939 43 L HN -0.046 nan 8.230 nan 0.000 0.451 44 F N -0.883 119.093 119.950 0.042 0.000 2.507 44 F HA 0.322 4.858 4.527 0.014 0.000 0.327 44 F C 0.283 176.098 175.800 0.024 0.000 1.068 44 F CA -0.678 57.335 58.000 0.022 0.000 0.965 44 F CB 1.404 40.409 39.000 0.008 0.000 1.192 44 F HN -0.226 nan 8.300 nan 0.000 0.476 45 E N 1.797 122.137 120.200 0.233 0.000 2.593 45 E HA 0.467 4.827 4.350 0.017 0.000 0.232 45 E C 0.354 177.028 176.600 0.124 0.000 1.026 45 E CA 0.077 56.556 56.400 0.131 0.000 0.772 45 E CB 0.396 30.141 29.700 0.075 0.000 1.310 45 E HN 0.855 nan 8.360 nan 0.000 0.413 46 G N 3.694 112.556 108.800 0.103 0.000 2.527 46 G HA2 -0.359 3.611 3.960 0.017 0.000 0.262 46 G HA3 -0.359 3.611 3.960 0.017 0.000 0.262 46 G C 0.596 175.522 174.900 0.043 0.000 1.153 46 G CA 0.312 45.443 45.100 0.052 0.000 0.954 46 G HN 0.564 nan 8.290 nan 0.000 0.552 47 E N 1.136 121.360 120.200 0.039 0.000 2.474 47 E HA 0.360 4.720 4.350 0.017 0.000 0.194 47 E C 1.294 177.989 176.600 0.158 0.000 1.041 47 E CA 0.330 56.742 56.400 0.020 0.000 0.874 47 E CB 0.537 30.234 29.700 -0.006 0.000 0.914 47 E HN 0.687 nan 8.360 nan 0.000 0.498 48 G N 0.550 109.466 108.800 0.194 0.000 2.552 48 G HA2 0.496 4.466 3.960 0.017 0.000 0.324 48 G HA3 0.496 4.466 3.960 0.017 0.000 0.324 48 G C -0.484 174.536 174.900 0.200 0.000 1.217 48 G CA -0.757 44.455 45.100 0.186 0.000 0.989 48 G HN -0.020 nan 8.290 nan 0.000 0.490 49 L N 0.663 121.897 121.223 0.018 0.000 2.483 49 L HA 0.332 4.682 4.340 0.017 0.000 0.276 49 L C 1.335 178.159 176.870 -0.077 0.000 1.213 49 L CA -0.505 54.242 54.840 -0.156 0.000 0.843 49 L CB 0.831 42.788 42.059 -0.169 0.000 1.107 49 L HN 0.629 nan 8.230 nan 0.000 0.487 50 A N 3.026 125.789 122.820 -0.096 0.000 2.498 50 A HA 0.040 4.370 4.320 0.017 0.000 0.239 50 A C 1.189 178.759 177.584 -0.025 0.000 1.068 50 A CA -0.271 51.755 52.037 -0.019 0.000 0.766 50 A CB 0.295 19.303 19.000 0.014 0.000 1.003 50 A HN 0.889 nan 8.150 nan 0.000 0.497 51 E N 1.473 121.666 120.200 -0.012 0.000 2.065 51 E HA -0.225 4.135 4.350 0.017 0.000 0.201 51 E C 1.400 177.984 176.600 -0.026 0.000 1.016 51 E CA 1.834 58.220 56.400 -0.023 0.000 0.818 51 E CB -0.028 29.664 29.700 -0.013 0.000 0.749 51 E HN 0.713 nan 8.360 nan 0.000 0.453 52 R N 0.026 120.521 120.500 -0.009 0.000 2.388 52 R HA 0.176 4.526 4.340 0.017 0.000 0.247 52 R C 0.101 176.413 176.300 0.020 0.000 0.931 52 R CA -0.235 55.863 56.100 -0.004 0.000 1.082 52 R CB 0.781 31.080 30.300 -0.001 0.000 1.135 52 R HN -0.117 nan 8.270 nan 0.000 0.525 53 V N 0.686 120.619 119.914 0.031 0.000 2.686 53 V HA 0.182 4.312 4.120 0.017 0.000 0.295 53 V C 0.306 176.432 176.094 0.052 0.000 1.057 53 V CA -0.189 62.170 62.300 0.097 0.000 1.012 53 V CB 1.801 33.699 31.823 0.125 0.000 1.006 53 V HN 0.098 nan 8.190 nan 0.000 0.477 54 S N 2.812 118.597 115.700 0.142 0.000 2.478 54 S HA 0.663 5.143 4.470 0.017 0.000 0.312 54 S C -0.637 174.043 174.600 0.133 0.000 1.094 54 S CA -0.504 57.727 58.200 0.053 0.000 1.081 54 S CB 1.673 64.959 63.200 0.144 0.000 1.007 54 S HN 0.451 nan 8.310 nan 0.000 0.475 55 V N 4.389 124.220 119.914 -0.138 0.000 2.444 55 V HA 0.556 4.686 4.120 0.017 0.000 0.294 55 V C -1.248 174.726 176.094 -0.200 0.000 1.022 55 V CA -0.611 61.667 62.300 -0.036 0.000 0.850 55 V CB 0.903 32.678 31.823 -0.080 0.000 0.992 55 V HN 0.783 nan 8.190 nan 0.000 0.426 56 F N 4.805 124.824 119.950 0.114 0.000 2.495 56 F HA 0.675 5.211 4.527 0.014 0.000 0.327 56 F C -0.268 175.572 175.800 0.068 0.000 1.103 56 F CA -0.880 57.171 58.000 0.085 0.000 0.949 56 F CB 1.932 41.005 39.000 0.123 0.000 1.142 56 F HN 0.330 nan 8.300 nan 0.000 0.457 57 L N 4.408 125.754 121.223 0.204 0.000 2.295 57 L HA 0.481 4.831 4.340 0.017 0.000 0.281 57 L C -0.018 176.946 176.870 0.157 0.000 1.018 57 L CA -0.448 54.476 54.840 0.140 0.000 0.841 57 L CB 0.189 42.295 42.059 0.078 0.000 1.218 57 L HN 0.629 nan 8.230 nan 0.000 0.424 58 E N 4.289 124.578 120.200 0.147 0.000 2.269 58 E HA -0.265 4.095 4.350 0.017 0.000 0.223 58 E C 1.042 177.745 176.600 0.172 0.000 1.244 58 E CA 1.029 57.506 56.400 0.129 0.000 0.713 58 E CB -1.708 28.056 29.700 0.106 0.000 1.178 58 E HN 1.228 nan 8.360 nan 0.000 0.370 59 G N -0.222 108.681 108.800 0.172 0.000 2.179 59 G HA2 -0.382 3.588 3.960 0.017 0.000 0.260 59 G HA3 -0.382 3.588 3.960 0.017 0.000 0.260 59 G C 0.256 175.282 174.900 0.210 0.000 0.977 59 G CA 0.548 45.733 45.100 0.141 0.000 0.641 59 G HN 0.345 nan 8.290 nan 0.000 0.533 60 R N 0.841 121.467 120.500 0.209 0.000 2.294 60 R HA 0.413 4.763 4.340 0.017 0.000 0.319 60 R C -0.688 175.655 176.300 0.071 0.000 0.984 60 R CA -0.804 55.325 56.100 0.047 0.000 0.861 60 R CB 1.215 31.491 30.300 -0.039 0.000 1.104 60 R HN 0.175 nan 8.270 nan 0.000 0.451 61 D N 3.175 123.539 120.400 -0.061 0.000 2.412 61 D HA -0.050 4.600 4.640 0.017 0.000 0.257 61 D C 1.380 177.566 176.300 -0.190 0.000 1.217 61 D CA 0.004 53.754 54.000 -0.417 0.000 0.897 61 D CB 1.345 41.985 40.800 -0.267 0.000 1.132 61 D HN 0.409 nan 8.370 nan 0.000 0.493 62 V N 3.149 122.924 119.914 -0.232 0.000 2.720 62 V HA -0.181 3.949 4.120 0.017 0.000 0.256 62 V C 2.076 178.075 176.094 -0.159 0.000 1.082 62 V CA 1.114 63.333 62.300 -0.137 0.000 1.101 62 V CB -0.582 31.173 31.823 -0.113 0.000 0.693 62 V HN 0.444 nan 8.190 nan 0.000 0.479 63 R N -1.086 119.261 120.500 -0.254 0.000 2.193 63 R HA -0.045 4.305 4.340 0.017 0.000 0.229 63 R C 1.868 177.924 176.300 -0.407 0.000 1.110 63 R CA 1.834 57.727 56.100 -0.346 0.000 0.988 63 R CB -0.376 29.641 30.300 -0.471 0.000 0.871 63 R HN 0.623 nan 8.270 nan 0.000 0.458 64 Y N -0.192 120.022 120.300 -0.143 0.000 2.482 64 Y HA 0.123 4.681 4.550 0.012 0.000 0.270 64 Y C 1.378 177.220 175.900 -0.097 0.000 1.152 64 Y CA 0.203 58.230 58.100 -0.121 0.000 1.292 64 Y CB 0.253 38.625 38.460 -0.147 0.000 1.070 64 Y HN -0.050 nan 8.280 nan 0.000 0.528 65 L N -1.099 120.131 121.223 0.012 0.000 2.578 65 L HA 0.136 4.486 4.340 0.017 0.000 0.193 65 L C 0.637 177.495 176.870 -0.020 0.000 1.422 65 L CA -0.107 54.734 54.840 0.002 0.000 2.947 65 L CB -0.126 41.930 42.059 -0.006 0.000 2.780 65 L HN -0.183 nan 8.230 nan 0.000 1.031 66 Q N -0.136 119.648 119.800 -0.027 0.000 2.141 66 Q HA 0.320 4.670 4.340 0.017 0.000 0.248 66 Q C 0.349 176.323 176.000 -0.042 0.000 0.834 66 Q CA 0.406 56.191 55.803 -0.030 0.000 1.096 66 Q CB 0.995 29.724 28.738 -0.014 0.000 1.189 66 Q HN 0.659 nan 8.270 nan 0.000 0.471 67 G N 0.927 109.686 108.800 -0.067 0.000 2.611 67 G HA2 -0.387 3.583 3.960 0.017 0.000 0.301 67 G HA3 -0.387 3.583 3.960 0.017 0.000 0.301 67 G C 0.759 175.631 174.900 -0.047 0.000 1.233 67 G CA 0.342 45.396 45.100 -0.077 0.000 0.993 67 G HN 0.348 nan 8.290 nan 0.000 0.553 68 L N 0.788 121.994 121.223 -0.029 0.000 2.362 68 L HA 0.010 4.360 4.340 0.017 0.000 0.219 68 L C 2.783 179.658 176.870 0.009 0.000 1.134 68 L CA 1.525 56.367 54.840 0.003 0.000 0.807 68 L CB -0.276 41.811 42.059 0.047 0.000 0.927 68 L HN 0.419 nan 8.230 nan 0.000 0.447 69 S N -1.395 114.304 115.700 -0.002 0.000 2.593 69 S HA 0.004 4.484 4.470 0.017 0.000 0.217 69 S C 0.849 175.448 174.600 -0.000 0.000 0.966 69 S CA 0.030 58.231 58.200 0.001 0.000 0.914 69 S CB -0.113 63.086 63.200 -0.003 0.000 0.776 69 S HN 0.331 nan 8.310 nan 0.000 0.523 70 T N 5.044 119.595 114.554 -0.004 0.000 2.829 70 T HA 0.141 4.501 4.350 0.017 0.000 0.293 70 T C -2.499 172.205 174.700 0.007 0.000 0.970 70 T CA -0.703 61.397 62.100 -0.001 0.000 1.168 70 T CB 0.455 69.319 68.868 -0.006 0.000 0.911 70 T HN 0.084 nan 8.240 nan 0.000 0.535 71 P HA 0.345 nan 4.420 nan 0.000 0.271 71 P C -0.669 176.641 177.300 0.017 0.000 1.218 71 P CA -0.305 62.803 63.100 0.013 0.000 0.780 71 P CB 0.576 32.283 31.700 0.013 0.000 0.901 72 L N 1.258 122.492 121.223 0.017 0.000 2.401 72 L HA 0.423 4.773 4.340 0.017 0.000 0.266 72 L C 0.289 177.171 176.870 0.019 0.000 0.991 72 L CA -0.806 54.046 54.840 0.020 0.000 0.818 72 L CB 2.210 44.281 42.059 0.020 0.000 1.321 72 L HN 0.358 nan 8.230 nan 0.000 0.413 73 S N 0.888 116.601 115.700 0.021 0.000 2.601 73 S HA 0.359 4.839 4.470 0.017 0.000 0.271 73 S C -2.011 172.599 174.600 0.017 0.000 1.305 73 S CA -1.137 57.074 58.200 0.018 0.000 1.022 73 S CB 1.226 64.438 63.200 0.019 0.000 0.940 73 S HN 0.423 nan 8.310 nan 0.000 0.525 74 P HA -0.052 nan 4.420 nan 0.000 0.217 74 P C 1.203 178.511 177.300 0.014 0.000 1.151 74 P CA 1.671 64.779 63.100 0.013 0.000 0.849 74 P CB -0.283 31.424 31.700 0.011 0.000 0.787 75 G N -1.847 106.962 108.800 0.015 0.000 3.284 75 G HA2 0.360 4.330 3.960 0.017 0.000 0.236 75 G HA3 0.360 4.330 3.960 0.017 0.000 0.236 75 G C 0.416 175.328 174.900 0.020 0.000 1.158 75 G CA 0.193 45.303 45.100 0.016 0.000 0.774 75 G HN 0.406 nan 8.290 nan 0.000 0.545 76 A N 0.091 122.925 122.820 0.023 0.000 2.466 76 A HA 0.574 4.904 4.320 0.017 0.000 0.238 76 A C 0.324 177.927 177.584 0.032 0.000 1.074 76 A CA 0.427 52.482 52.037 0.030 0.000 0.774 76 A CB 0.352 19.371 19.000 0.032 0.000 1.015 76 A HN 0.147 nan 8.150 nan 0.000 0.498 77 T N 2.081 116.661 114.554 0.044 0.000 2.824 77 T HA 0.560 4.920 4.350 0.017 0.000 0.282 77 T C -0.493 174.251 174.700 0.073 0.000 0.993 77 T CA -0.171 61.959 62.100 0.050 0.000 0.967 77 T CB 0.674 69.573 68.868 0.051 0.000 0.960 77 T HN 0.459 nan 8.240 nan 0.000 0.441 78 L N 2.709 123.972 121.223 0.067 0.000 2.334 78 L HA 0.583 4.933 4.340 0.017 0.000 0.276 78 L C -0.566 176.372 176.870 0.114 0.000 1.014 78 L CA -1.072 53.823 54.840 0.093 0.000 0.815 78 L CB 1.637 43.725 42.059 0.049 0.000 1.268 78 L HN 0.496 nan 8.230 nan 0.000 0.428 79 D N 3.549 124.069 120.400 0.201 0.000 2.344 79 D HA 0.425 5.075 4.640 0.017 0.000 0.239 79 D C -0.714 175.667 176.300 0.135 0.000 1.064 79 D CA -0.222 53.896 54.000 0.197 0.000 0.829 79 D CB 2.334 43.326 40.800 0.320 0.000 1.129 79 D HN 0.060 nan 8.370 nan 0.000 0.506 80 L N 3.290 124.494 121.223 -0.031 0.000 2.298 80 L HA 0.449 4.799 4.340 0.017 0.000 0.284 80 L C -0.739 176.161 176.870 0.050 0.000 1.013 80 L CA -0.508 54.352 54.840 0.033 0.000 0.824 80 L CB 0.286 42.288 42.059 -0.094 0.000 1.221 80 L HN 0.243 nan 8.230 nan 0.000 0.418 81 F N 5.092 125.270 119.950 0.380 0.000 2.467 81 F HA 0.546 5.081 4.527 0.014 0.000 0.336 81 F C -1.847 174.100 175.800 0.245 0.000 1.123 81 F CA -2.066 56.101 58.000 0.278 0.000 0.964 81 F CB 1.671 40.712 39.000 0.068 0.000 1.136 81 F HN 0.318 nan 8.300 nan 0.000 0.447 82 P HA 0.171 nan 4.420 nan 0.000 0.278 82 P C -2.186 175.097 177.300 -0.028 0.000 1.266 82 P CA -1.446 61.488 63.100 -0.277 0.000 0.807 82 P CB 0.901 32.073 31.700 -0.880 0.000 1.094 83 P HA -0.134 nan 4.420 nan 0.000 0.218 83 P C 0.433 177.737 177.300 0.007 0.000 1.154 83 P CA 1.527 64.624 63.100 -0.005 0.000 0.872 83 P CB -0.096 31.593 31.700 -0.019 0.000 0.790 84 V N 0.255 120.161 119.914 -0.012 0.000 2.257 84 V HA 0.402 4.532 4.120 0.017 0.000 0.269 84 V C 1.369 177.495 176.094 0.054 0.000 1.040 84 V CA 0.128 62.438 62.300 0.015 0.000 0.813 84 V CB 0.380 32.200 31.823 -0.006 0.000 1.065 84 V HN 0.059 nan 8.190 nan 0.000 0.457 85 A N 3.224 126.129 122.820 0.142 0.000 2.195 85 A HA 0.638 4.968 4.320 0.017 0.000 0.210 85 A C 1.325 179.093 177.584 0.307 0.000 1.165 85 A CA 0.717 52.937 52.037 0.305 0.000 0.806 85 A CB -0.209 19.084 19.000 0.488 0.000 0.847 85 A HN 1.540 nan 8.150 nan 0.000 0.482 86 G N -2.082 106.806 108.800 0.146 0.000 2.660 86 G HA2 0.321 4.291 3.960 0.017 0.000 0.247 86 G HA3 0.321 4.291 3.960 0.017 0.000 0.247 86 G C 0.289 175.134 174.900 -0.092 0.000 1.328 86 G CA -0.299 44.803 45.100 0.002 0.000 0.884 86 G HN 1.406 nan 8.290 nan 0.000 0.531 87 G N -0.692 107.971 108.800 -0.229 0.000 4.943 87 G HA2 0.773 4.743 3.960 0.017 0.000 0.315 87 G HA3 0.773 4.743 3.960 0.017 0.000 0.315 87 G C 0.188 174.844 174.900 -0.407 0.000 1.437 87 G CA 0.851 45.798 45.100 -0.254 0.000 1.027 87 G HN 1.977 nan 8.290 nan 0.000 0.567 88 G N 0.372 108.626 108.800 -0.911 0.000 2.078 88 G HA2 0.509 4.479 3.960 0.017 0.000 0.297 88 G HA3 0.509 4.479 3.960 0.017 0.000 0.297 88 G C -1.454 172.850 174.900 -0.994 0.000 1.370 88 G CA -0.569 44.127 45.100 -0.672 0.000 1.222 88 G HN 0.160 nan 8.290 nan 0.000 0.586 89 F N 0.941 120.807 119.950 -0.140 0.000 2.578 89 F HA 0.756 5.294 4.527 0.019 0.000 0.311 89 F C -0.066 175.596 175.800 -0.229 0.000 1.094 89 F CA -1.055 56.729 58.000 -0.360 0.000 0.923 89 F CB 2.908 41.305 39.000 -1.005 0.000 1.230 89 F HN 0.612 nan 8.300 nan 0.000 0.450 90 E N 1.339 121.590 120.200 0.085 0.000 2.408 90 E HA 0.831 5.191 4.350 0.017 0.000 0.275 90 E C -1.375 175.418 176.600 0.320 0.000 0.935 90 E CA -1.118 55.441 56.400 0.266 0.000 0.775 90 E CB 2.876 32.676 29.700 0.167 0.000 1.277 90 E HN 0.677 nan 8.360 nan 0.000 0.455 91 R N 0.198 120.858 120.500 0.266 0.000 2.664 91 R HA 0.460 4.810 4.340 0.017 0.000 0.260 91 R C -1.432 174.710 176.300 -0.262 0.000 1.062 91 R CA -0.517 55.558 56.100 -0.041 0.000 0.902 91 R CB 1.967 32.163 30.300 -0.174 0.000 1.258 91 R HN 0.707 nan 8.270 nan 0.000 0.465 92 T N 3.984 118.372 114.554 -0.277 0.000 2.743 92 T HA 0.449 4.809 4.350 0.017 0.000 0.292 92 T C -0.873 173.657 174.700 -0.284 0.000 0.972 92 T CA -0.059 61.947 62.100 -0.157 0.000 0.967 92 T CB 0.029 68.877 68.868 -0.034 0.000 0.926 92 T HN 0.211 nan 8.240 nan 0.000 0.459 93 F N 1.679 121.683 119.950 0.091 0.000 2.404 93 F HA 0.607 5.143 4.527 0.015 0.000 0.339 93 F C 1.117 176.963 175.800 0.077 0.000 1.105 93 F CA -0.748 57.281 58.000 0.049 0.000 1.087 93 F CB 1.195 40.211 39.000 0.027 0.000 1.143 93 F HN 0.605 nan 8.300 nan 0.000 0.491 94 G N 0.728 109.660 108.800 0.220 0.000 2.412 94 G HA2 0.482 4.452 3.960 0.017 0.000 0.318 94 G HA3 0.482 4.452 3.960 0.017 0.000 0.318 94 G C 0.071 175.065 174.900 0.156 0.000 1.146 94 G CA -0.414 44.776 45.100 0.150 0.000 0.882 94 G HN 1.278 nan 8.290 nan 0.000 0.501 95 A N -0.403 122.489 122.820 0.119 0.000 2.748 95 A HA -0.198 4.132 4.320 0.017 0.000 0.297 95 A C 0.040 177.706 177.584 0.136 0.000 1.508 95 A CA 1.294 53.389 52.037 0.097 0.000 0.799 95 A CB -1.821 17.223 19.000 0.072 0.000 1.011 95 A HN 1.658 nan 8.150 nan 0.000 0.500 96 F N 0.967 120.867 119.950 -0.083 0.000 2.809 96 F HA 0.465 5.004 4.527 0.019 0.000 0.369 96 F C -2.175 173.479 175.800 -0.244 0.000 1.225 96 F CA -2.429 55.453 58.000 -0.198 0.000 1.201 96 F CB 1.473 40.367 39.000 -0.176 0.000 1.527 96 F HN 0.148 nan 8.300 nan 0.000 0.565 97 P HA 0.182 nan 4.420 nan 0.000 0.272 97 P C -2.427 174.403 177.300 -0.783 0.000 1.223 97 P CA -1.004 61.775 63.100 -0.535 0.000 0.784 97 P CB 0.985 32.398 31.700 -0.479 0.000 0.923 98 P HA -0.163 nan 4.420 nan 0.000 0.216 98 P C 1.695 178.748 177.300 -0.412 0.000 1.153 98 P CA 1.751 64.625 63.100 -0.376 0.000 0.858 98 P CB -0.579 31.140 31.700 0.031 0.000 0.789 99 W N -0.299 120.862 121.300 -0.231 0.000 2.350 99 W HA -0.121 4.549 4.660 0.017 0.000 0.289 99 W C 1.386 177.719 176.519 -0.309 0.000 1.215 99 W CA 0.297 57.515 57.345 -0.212 0.000 1.236 99 W CB -1.573 27.803 29.460 -0.141 0.000 1.130 99 W HN -0.071 nan 8.180 nan 0.000 0.541 100 L N 1.562 122.032 121.223 -1.255 0.000 2.044 100 L HA -0.081 4.269 4.340 0.017 0.000 0.205 100 L C 2.619 179.017 176.870 -0.788 0.000 1.075 100 L CA 1.738 55.854 54.840 -1.206 0.000 0.747 100 L CB -1.468 39.682 42.059 -1.515 0.000 0.903 100 L HN 0.018 nan 8.230 nan 0.000 0.435 101 L N -0.085 120.482 121.223 -1.094 0.000 2.012 101 L HA -0.214 4.136 4.340 0.017 0.000 0.210 101 L C 2.358 178.805 176.870 -0.704 0.000 1.073 101 L CA 1.873 56.167 54.840 -0.909 0.000 0.748 101 L CB -0.879 40.477 42.059 -1.172 0.000 0.891 101 L HN 0.425 nan 8.230 nan 0.000 0.431 102 E N -0.659 119.132 120.200 -0.682 0.000 2.085 102 E HA -0.286 4.074 4.350 0.017 0.000 0.194 102 E C 2.300 178.650 176.600 -0.417 0.000 0.994 102 E CA 1.250 57.312 56.400 -0.563 0.000 0.801 102 E CB -0.268 29.300 29.700 -0.221 0.000 0.743 102 E HN 0.475 nan 8.360 nan 0.000 0.453 103 R N 0.170 120.467 120.500 -0.338 0.000 2.083 103 R HA -0.201 4.149 4.340 0.017 0.000 0.237 103 R C 2.052 178.075 176.300 -0.463 0.000 1.137 103 R CA 1.532 57.444 56.100 -0.314 0.000 0.951 103 R CB -0.244 29.881 30.300 -0.293 0.000 0.851 103 R HN 0.194 nan 8.270 nan 0.000 0.434 104 Y N 0.917 120.851 120.300 -0.609 0.000 2.145 104 Y HA -0.180 4.380 4.550 0.015 0.000 0.286 104 Y C 2.260 177.391 175.900 -1.283 0.000 1.145 104 Y CA 1.511 58.996 58.100 -1.025 0.000 1.148 104 Y CB -0.361 37.397 38.460 -1.171 0.000 0.981 104 Y HN 0.044 nan 8.280 nan 0.000 0.507 105 L N -0.308 120.470 121.223 -0.742 0.000 2.042 105 L HA -0.256 4.094 4.340 0.017 0.000 0.210 105 L C 2.247 178.990 176.870 -0.212 0.000 1.076 105 L CA 1.665 56.229 54.840 -0.459 0.000 0.749 105 L CB -0.549 41.144 42.059 -0.609 0.000 0.893 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 E N -0.001 120.074 120.200 -0.209 0.000 2.072 106 E HA -0.219 4.141 4.350 0.017 0.000 0.191 106 E C 2.047 178.633 176.600 -0.022 0.000 0.985 106 E CA 1.119 57.503 56.400 -0.026 0.000 0.801 106 E CB -0.082 29.615 29.700 -0.006 0.000 0.750 106 E HN 0.540 nan 8.360 nan 0.000 0.452 107 E N -0.046 120.077 120.200 -0.128 0.000 2.204 107 E HA -0.170 4.190 4.350 0.017 0.000 0.195 107 E C 1.398 178.104 176.600 0.176 0.000 0.990 107 E CA 0.684 57.061 56.400 -0.039 0.000 0.821 107 E CB -0.048 29.566 29.700 -0.144 0.000 0.750 107 E HN 0.406 nan 8.360 nan 0.000 0.477 108 W N -0.057 121.303 121.300 0.101 0.000 3.180 108 W HA 0.245 4.913 4.660 0.014 0.000 0.254 108 W C 1.307 177.885 176.519 0.100 0.000 1.318 108 W CA 0.868 58.301 57.345 0.147 0.000 1.608 108 W CB -0.032 29.540 29.460 0.186 0.000 1.124 108 W HN 0.198 nan 8.180 nan 0.000 0.694 109 G N -0.431 108.515 108.800 0.243 0.000 2.159 109 G HA2 -0.176 3.794 3.960 0.017 0.000 0.227 109 G HA3 -0.176 3.794 3.960 0.017 0.000 0.227 109 G C 0.688 175.656 174.900 0.112 0.000 0.986 109 G CA -0.274 44.923 45.100 0.162 0.000 0.651 109 G HN 0.491 nan 8.290 nan 0.000 0.523 110 G N -0.276 108.590 108.800 0.109 0.000 2.606 110 G HA2 0.665 4.635 3.960 0.017 0.000 0.252 110 G HA3 0.665 4.635 3.960 0.017 0.000 0.252 110 G C 0.313 175.326 174.900 0.189 0.000 1.206 110 G CA 0.833 46.002 45.100 0.115 0.000 0.861 110 G HN 1.440 nan 8.290 nan 0.000 0.561 111 T N -1.936 112.708 114.554 0.150 0.000 2.861 111 T HA 0.511 4.870 4.350 0.017 0.000 0.287 111 T C -0.136 174.399 174.700 -0.276 0.000 1.003 111 T CA -0.906 61.201 62.100 0.012 0.000 0.977 111 T CB 1.871 70.726 68.868 -0.023 0.000 0.996 111 T HN 0.598 nan 8.240 nan 0.000 0.448 112 R N 2.107 122.263 120.500 -0.573 0.000 2.343 112 R HA 0.122 4.472 4.340 0.017 0.000 0.326 112 R C 0.589 176.606 176.300 -0.471 0.000 1.055 112 R CA -0.244 55.232 56.100 -1.041 0.000 0.961 112 R CB 0.316 30.160 30.300 -0.759 0.000 0.978 112 R HN 0.670 nan 8.270 nan 0.000 0.443 113 E N 2.680 122.644 120.200 -0.393 0.000 2.318 113 E HA 0.138 4.498 4.350 0.017 0.000 0.193 113 E C 0.648 177.145 176.600 -0.171 0.000 0.998 113 E CA 0.706 56.985 56.400 -0.202 0.000 0.859 113 E CB 0.906 30.526 29.700 -0.133 0.000 0.812 113 E HN 0.882 nan 8.360 nan 0.000 0.492 114 G N 0.464 109.138 108.800 -0.210 0.000 2.313 114 G HA2 0.017 3.987 3.960 0.017 0.000 0.296 114 G HA3 0.017 3.987 3.960 0.017 0.000 0.296 114 G C -1.370 173.445 174.900 -0.142 0.000 1.356 114 G CA -0.939 44.074 45.100 -0.144 0.000 0.833 114 G HN -0.167 nan 8.290 nan 0.000 0.552 115 E N 0.370 120.510 120.200 -0.100 0.000 2.585 115 E HA 0.348 4.708 4.350 0.017 0.000 0.252 115 E C 1.338 177.805 176.600 -0.222 0.000 0.981 115 E CA 1.477 57.820 56.400 -0.095 0.000 0.943 115 E CB 0.525 30.189 29.700 -0.059 0.000 0.923 115 E HN 1.996 nan 8.360 nan 0.000 0.486 116 G N 2.228 110.784 108.800 -0.406 0.000 2.179 116 G HA2 -0.265 3.705 3.960 0.017 0.000 0.257 116 G HA3 -0.265 3.705 3.960 0.017 0.000 0.257 116 G C 0.018 174.440 174.900 -0.797 0.000 1.010 116 G CA 0.409 44.815 45.100 -1.157 0.000 0.736 116 G HN 0.363 nan 8.290 nan 0.000 0.513 117 V N -0.420 119.313 119.914 -0.301 0.000 2.612 117 V HA 0.674 4.804 4.120 0.017 0.000 0.301 117 V C -0.696 175.417 176.094 0.031 0.000 1.059 117 V CA -1.098 61.154 62.300 -0.081 0.000 0.886 117 V CB 1.651 33.409 31.823 -0.107 0.000 1.007 117 V HN 0.280 nan 8.190 nan 0.000 0.426 118 Y N 2.678 123.004 120.300 0.044 0.000 2.545 118 Y HA 0.705 5.266 4.550 0.018 0.000 0.348 118 Y C 0.118 176.024 175.900 0.009 0.000 1.002 118 Y CA -0.805 57.327 58.100 0.054 0.000 1.039 118 Y CB 2.475 41.006 38.460 0.118 0.000 1.271 118 Y HN 0.524 nan 8.280 nan 0.000 0.467 119 R N 3.197 123.759 120.500 0.103 0.000 2.534 119 R HA 0.731 5.081 4.340 0.017 0.000 0.301 119 R C -1.961 174.325 176.300 -0.024 0.000 0.961 119 R CA -0.353 55.762 56.100 0.025 0.000 0.871 119 R CB 0.920 31.219 30.300 -0.001 0.000 1.170 119 R HN 0.749 nan 8.270 nan 0.000 0.446 120 L N 3.990 125.133 121.223 -0.133 0.000 2.256 120 L HA 0.589 4.939 4.340 0.017 0.000 0.261 120 L C -2.141 174.668 176.870 -0.102 0.000 1.022 120 L CA -2.716 51.950 54.840 -0.291 0.000 0.828 120 L CB 2.375 43.857 42.059 -0.961 0.000 1.374 120 L HN 0.532 nan 8.230 nan 0.000 0.436 121 P HA 0.104 nan 4.420 nan 0.000 0.263 121 P C 0.339 177.825 177.300 0.309 0.000 1.276 121 P CA 0.628 63.853 63.100 0.209 0.000 0.986 121 P CB 0.079 31.958 31.700 0.297 0.000 1.105 122 G N 2.227 111.137 108.800 0.184 0.000 2.165 122 G HA2 0.081 4.051 3.960 0.017 0.000 0.226 122 G HA3 0.081 4.051 3.960 0.017 0.000 0.226 122 G C 0.036 175.062 174.900 0.209 0.000 1.035 122 G CA -0.206 45.009 45.100 0.191 0.000 0.744 122 G HN 0.858 nan 8.290 nan 0.000 0.501 123 A N -1.934 120.961 122.820 0.125 0.000 2.581 123 A HA 0.796 5.126 4.320 0.017 0.000 0.294 123 A C -1.020 176.584 177.584 0.033 0.000 1.035 123 A CA 0.075 52.176 52.037 0.108 0.000 0.684 123 A CB 1.388 20.516 19.000 0.214 0.000 1.282 123 A HN 1.536 nan 8.150 nan 0.000 0.417 124 V N 1.199 121.153 119.914 0.067 0.000 2.487 124 V HA 0.579 4.709 4.120 0.017 0.000 0.298 124 V C -0.490 175.677 176.094 0.123 0.000 1.028 124 V CA -0.601 61.741 62.300 0.070 0.000 0.860 124 V CB 1.709 33.564 31.823 0.053 0.000 0.991 124 V HN 0.822 nan 8.190 nan 0.000 0.427 125 V N 5.961 125.975 119.914 0.167 0.000 2.370 125 V HA 0.544 4.674 4.120 0.017 0.000 0.283 125 V C 0.090 176.349 176.094 0.275 0.000 1.023 125 V CA -0.677 61.778 62.300 0.258 0.000 0.857 125 V CB 1.447 33.451 31.823 0.301 0.000 0.985 125 V HN 0.795 nan 8.190 nan 0.000 0.443 126 R N 4.754 125.399 120.500 0.242 0.000 2.514 126 R HA 0.784 5.134 4.340 0.017 0.000 0.301 126 R C -1.247 175.201 176.300 0.245 0.000 0.962 126 R CA -0.446 55.724 56.100 0.118 0.000 0.882 126 R CB 2.081 32.422 30.300 0.067 0.000 1.143 126 R HN 0.732 nan 8.270 nan 0.000 0.452 127 F N -0.419 119.607 119.950 0.126 0.000 2.628 127 F HA 0.623 5.161 4.527 0.018 0.000 0.309 127 F C -1.080 174.775 175.800 0.093 0.000 1.108 127 F CA -1.258 56.817 58.000 0.125 0.000 0.971 127 F CB 1.509 40.581 39.000 0.120 0.000 1.279 127 F HN 0.470 nan 8.300 nan 0.000 0.441 128 R N 1.289 121.946 120.500 0.262 0.000 2.604 128 R HA 0.497 4.847 4.340 0.017 0.000 0.270 128 R C -1.666 174.739 176.300 0.176 0.000 1.052 128 R CA -0.920 55.278 56.100 0.163 0.000 0.902 128 R CB 2.221 32.561 30.300 0.068 0.000 1.233 128 R HN 0.789 nan 8.270 nan 0.000 0.455 129 E N 1.546 121.834 120.200 0.146 0.000 2.366 129 E HA 0.280 4.640 4.350 0.017 0.000 0.266 129 E C 0.225 176.879 176.600 0.091 0.000 1.051 129 E CA -0.571 55.900 56.400 0.119 0.000 0.884 129 E CB 1.642 31.402 29.700 0.100 0.000 1.006 129 E HN 0.454 nan 8.360 nan 0.000 0.417 130 V N -0.685 119.279 119.914 0.084 0.000 3.182 130 V HA 0.404 4.534 4.120 0.017 0.000 0.311 130 V C -0.165 175.963 176.094 0.056 0.000 1.221 130 V CA -1.230 61.109 62.300 0.065 0.000 1.060 130 V CB 1.552 33.412 31.823 0.062 0.000 1.164 130 V HN 0.525 nan 8.190 nan 0.000 0.466 131 E N 3.232 123.459 120.200 0.045 0.000 2.493 131 E HA 0.219 4.579 4.350 0.017 0.000 0.255 131 E C -2.205 174.420 176.600 0.042 0.000 0.999 131 E CA -1.161 55.263 56.400 0.040 0.000 0.934 131 E CB 0.166 29.886 29.700 0.032 0.000 0.940 131 E HN 0.702 nan 8.360 nan 0.000 0.473 132 P HA 0.006 nan 4.420 nan 0.000 0.272 132 P C -0.699 176.623 177.300 0.038 0.000 1.223 132 P CA -0.465 62.661 63.100 0.045 0.000 0.784 132 P CB 0.675 32.402 31.700 0.045 0.000 0.923 133 L N 2.545 123.791 121.223 0.038 0.000 2.418 133 L HA 0.290 4.640 4.340 0.017 0.000 0.265 133 L C 1.011 177.899 176.870 0.029 0.000 1.143 133 L CA 0.578 55.437 54.840 0.031 0.000 0.809 133 L CB -0.052 42.026 42.059 0.031 0.000 1.124 133 L HN 0.270 nan 8.230 nan 0.000 0.456 134 K N 2.168 122.582 120.400 0.025 0.000 2.502 134 K HA 0.509 4.839 4.320 0.017 0.000 0.254 134 K C -1.490 175.122 176.600 0.020 0.000 0.947 134 K CA -0.470 55.831 56.287 0.023 0.000 0.834 134 K CB 2.041 34.553 32.500 0.021 0.000 1.112 134 K HN 0.219 nan 8.250 nan 0.000 0.427 135 V N 2.462 122.388 119.914 0.021 0.000 2.304 135 V HA 0.391 4.521 4.120 0.017 0.000 0.278 135 V C 0.958 177.062 176.094 0.017 0.000 1.018 135 V CA 0.010 62.321 62.300 0.018 0.000 0.814 135 V CB 0.449 32.284 31.823 0.019 0.000 1.021 135 V HN 1.060 nan 8.190 nan 0.000 0.440 136 G N 5.236 114.046 108.800 0.015 0.000 2.583 136 G HA2 -0.292 3.678 3.960 0.017 0.000 0.292 136 G HA3 -0.292 3.678 3.960 0.017 0.000 0.292 136 G C 0.901 175.810 174.900 0.015 0.000 1.203 136 G CA 0.401 45.510 45.100 0.014 0.000 0.987 136 G HN 0.727 nan 8.290 nan 0.000 0.554 137 S N 0.116 115.825 115.700 0.015 0.000 2.671 137 S HA 0.340 4.820 4.470 0.017 0.000 0.220 137 S C 0.444 175.055 174.600 0.018 0.000 0.951 137 S CA 0.641 58.850 58.200 0.016 0.000 0.932 137 S CB -0.064 63.145 63.200 0.014 0.000 0.777 137 S HN 0.750 nan 8.310 nan 0.000 0.508 138 L N 1.536 122.771 121.223 0.020 0.000 2.295 138 L HA 0.582 4.932 4.340 0.017 0.000 0.285 138 L C -0.163 176.723 176.870 0.026 0.000 1.035 138 L CA -0.079 54.775 54.840 0.023 0.000 0.806 138 L CB 1.724 43.797 42.059 0.024 0.000 1.214 138 L HN -0.099 nan 8.230 nan 0.000 0.426 139 S N 5.614 121.331 115.700 0.030 0.000 2.437 139 S HA 0.646 5.126 4.470 0.017 0.000 0.305 139 S C -0.482 174.142 174.600 0.039 0.000 1.109 139 S CA -0.607 57.612 58.200 0.033 0.000 1.099 139 S CB 0.212 63.432 63.200 0.033 0.000 1.004 139 S HN 0.529 nan 8.310 nan 0.000 0.475 140 I N 7.550 128.144 120.570 0.041 0.000 2.330 140 I HA 0.349 4.529 4.170 0.017 0.000 0.286 140 I C -2.027 174.122 176.117 0.054 0.000 1.025 140 I CA -2.482 58.847 61.300 0.047 0.000 1.197 140 I CB 1.710 39.737 38.000 0.044 0.000 1.358 140 I HN 0.452 nan 8.210 nan 0.000 0.467 141 P HA -0.014 nan 4.420 nan 0.000 0.266 141 P C -1.134 176.215 177.300 0.082 0.000 1.195 141 P CA -0.029 63.111 63.100 0.066 0.000 0.768 141 P CB 0.765 32.503 31.700 0.062 0.000 0.838 142 Q N 1.851 121.702 119.800 0.085 0.000 2.310 142 Q HA 0.468 4.818 4.340 0.017 0.000 0.270 142 Q C -0.911 175.165 176.000 0.126 0.000 1.025 142 Q CA -0.849 55.015 55.803 0.102 0.000 0.772 142 Q CB 2.405 31.188 28.738 0.076 0.000 1.253 142 Q HN 0.379 nan 8.270 nan 0.000 0.450 143 L N 2.626 123.959 121.223 0.184 0.000 2.316 143 L HA 0.428 4.778 4.340 0.017 0.000 0.280 143 L C -0.430 176.603 176.870 0.271 0.000 1.006 143 L CA -0.240 54.735 54.840 0.224 0.000 0.836 143 L CB 1.318 43.515 42.059 0.230 0.000 1.221 143 L HN 0.478 nan 8.230 nan 0.000 0.418 144 R N 4.385 125.019 120.500 0.223 0.000 2.267 144 R HA 0.581 4.931 4.340 0.017 0.000 0.319 144 R C -1.510 174.977 176.300 0.311 0.000 1.067 144 R CA -0.303 55.922 56.100 0.209 0.000 0.936 144 R CB 0.690 31.078 30.300 0.147 0.000 1.006 144 R HN 0.549 nan 8.270 nan 0.000 0.452 145 V N 4.598 124.731 119.914 0.365 0.000 2.555 145 V HA 0.366 4.496 4.120 0.017 0.000 0.302 145 V C -0.541 175.804 176.094 0.418 0.000 1.038 145 V CA -0.729 61.851 62.300 0.466 0.000 0.887 145 V CB 1.958 34.163 31.823 0.636 0.000 0.991 145 V HN 0.827 nan 8.190 nan 0.000 0.434 146 E N 2.805 123.226 120.200 0.368 0.000 2.272 146 E HA 0.699 5.059 4.350 0.017 0.000 0.269 146 E C -1.701 175.080 176.600 0.302 0.000 0.877 146 E CA -0.689 55.888 56.400 0.295 0.000 0.755 146 E CB 2.898 32.706 29.700 0.180 0.000 1.192 146 E HN 0.404 nan 8.360 nan 0.000 0.422 147 V N 2.550 122.642 119.914 0.297 0.000 2.531 147 V HA 0.372 4.502 4.120 0.017 0.000 0.301 147 V C -0.710 175.472 176.094 0.146 0.000 1.034 147 V CA -0.816 61.653 62.300 0.281 0.000 0.865 147 V CB 1.736 33.827 31.823 0.446 0.000 0.995 147 V HN 0.638 nan 8.190 nan 0.000 0.424 148 E N 2.032 122.295 120.200 0.105 0.000 2.312 148 E HA 0.919 5.279 4.350 0.017 0.000 0.267 148 E C 0.173 176.811 176.600 0.063 0.000 0.894 148 E CA 0.092 56.509 56.400 0.029 0.000 0.773 148 E CB 2.138 31.840 29.700 0.004 0.000 1.241 148 E HN 1.158 nan 8.360 nan 0.000 0.432 149 G N 0.661 109.482 108.800 0.035 0.000 2.347 149 G HA2 -0.101 3.869 3.960 0.017 0.000 0.477 149 G HA3 -0.101 3.869 3.960 0.017 0.000 0.477 149 G C 0.062 175.007 174.900 0.074 0.000 1.349 149 G CA -0.594 44.545 45.100 0.065 0.000 1.000 149 G HN 0.451 nan 8.290 nan 0.000 0.605 150 E N -0.179 120.068 120.200 0.078 0.000 2.153 150 E HA -0.092 4.268 4.350 0.017 0.000 0.194 150 E C 0.999 177.652 176.600 0.089 0.000 0.988 150 E CA 1.207 57.648 56.400 0.069 0.000 0.811 150 E CB 0.132 29.868 29.700 0.060 0.000 0.746 150 E HN 0.398 nan 8.360 nan 0.000 0.466 151 E N -0.327 119.962 120.200 0.148 0.000 2.496 151 E HA 0.179 4.539 4.350 0.017 0.000 0.202 151 E C 0.940 177.682 176.600 0.237 0.000 1.021 151 E CA -0.084 56.403 56.400 0.145 0.000 1.015 151 E CB 0.743 30.550 29.700 0.178 0.000 1.102 151 E HN 0.180 nan 8.360 nan 0.000 0.452 152 A N 0.946 123.908 122.820 0.236 0.000 1.908 152 A HA -0.243 4.087 4.320 0.017 0.000 0.218 152 A C 2.138 179.921 177.584 0.333 0.000 1.181 152 A CA 1.701 53.929 52.037 0.319 0.000 0.627 152 A CB -0.210 18.924 19.000 0.223 0.000 0.818 152 A HN 0.325 nan 8.150 nan 0.000 0.445 153 E N -0.410 119.886 120.200 0.161 0.000 2.017 153 E HA -0.224 4.136 4.350 0.017 0.000 0.193 153 E C 2.334 178.678 176.600 -0.427 0.000 0.997 153 E CA 1.243 57.415 56.400 -0.381 0.000 0.804 153 E CB -0.143 29.192 29.700 -0.608 0.000 0.757 153 E HN 0.575 nan 8.360 nan 0.000 0.448 154 R N -0.677 119.627 120.500 -0.326 0.000 2.081 154 R HA -0.133 4.217 4.340 0.017 0.000 0.235 154 R C 2.166 178.238 176.300 -0.380 0.000 1.131 154 R CA 1.722 57.578 56.100 -0.406 0.000 0.960 154 R CB -0.297 29.734 30.300 -0.448 0.000 0.856 154 R HN 0.387 nan 8.270 nan 0.000 0.436 155 W N -0.341 120.891 121.300 -0.113 0.000 2.388 155 W HA -0.136 4.534 4.660 0.017 0.000 0.294 155 W C 1.975 178.479 176.519 -0.025 0.000 1.212 155 W CA 0.220 57.514 57.345 -0.085 0.000 1.271 155 W CB -0.321 29.159 29.460 0.033 0.000 1.126 155 W HN 0.044 nan 8.180 nan 0.000 0.535 156 F N 1.710 121.726 119.950 0.109 0.000 2.134 156 F HA -0.241 4.296 4.527 0.018 0.000 0.299 156 F C 2.262 178.023 175.800 -0.066 0.000 1.097 156 F CA 1.737 59.782 58.000 0.075 0.000 1.264 156 F CB -0.186 38.845 39.000 0.051 0.000 1.001 156 F HN -0.254 nan 8.300 nan 0.000 0.479 157 E N 0.312 120.328 120.200 -0.307 0.000 2.152 157 E HA -0.111 4.249 4.350 0.017 0.000 0.192 157 E C 2.303 178.720 176.600 -0.306 0.000 0.983 157 E CA 0.482 56.581 56.400 -0.502 0.000 0.818 157 E CB -0.304 28.775 29.700 -1.035 0.000 0.758 157 E HN 0.391 nan 8.360 nan 0.000 0.467 158 R N 0.547 120.888 120.500 -0.264 0.000 2.081 158 R HA -0.020 4.330 4.340 0.017 0.000 0.235 158 R C 2.456 178.717 176.300 -0.066 0.000 1.131 158 R CA 0.657 56.605 56.100 -0.254 0.000 0.960 158 R CB -0.665 29.301 30.300 -0.556 0.000 0.856 158 R HN 0.277 nan 8.270 nan 0.000 0.436 159 I N 0.506 121.055 120.570 -0.035 0.000 2.252 159 I HA -0.226 3.954 4.170 0.017 0.000 0.245 159 I C 2.484 178.279 176.117 -0.537 0.000 1.102 159 I CA 1.226 62.464 61.300 -0.104 0.000 1.385 159 I CB -0.446 37.499 38.000 -0.092 0.000 1.064 159 I HN 0.080 nan 8.210 nan 0.000 0.414 160 A N 0.767 123.301 122.820 -0.476 0.000 1.933 160 A HA -0.262 4.068 4.320 0.017 0.000 0.218 160 A C 2.215 179.629 177.584 -0.284 0.000 1.175 160 A CA 1.460 53.255 52.037 -0.403 0.000 0.628 160 A CB -0.898 17.954 19.000 -0.247 0.000 0.814 160 A HN 0.466 nan 8.150 nan 0.000 0.444 161 F N 1.132 120.898 119.950 -0.306 0.000 2.102 161 F HA -0.027 4.505 4.527 0.008 0.000 0.298 161 F C 2.461 178.091 175.800 -0.283 0.000 1.105 161 F CA 1.036 58.906 58.000 -0.217 0.000 1.239 161 F CB -0.681 38.228 39.000 -0.151 0.000 0.991 161 F HN 0.237 nan 8.300 nan 0.000 0.474 162 A N 0.536 123.024 122.820 -0.554 0.000 1.902 162 A HA -0.036 4.294 4.320 0.017 0.000 0.217 162 A C 2.419 179.514 177.584 -0.815 0.000 1.181 162 A CA 1.878 53.397 52.037 -0.863 0.000 0.623 162 A CB -1.589 16.731 19.000 -1.134 0.000 0.818 162 A HN 0.518 nan 8.150 nan 0.000 0.443 163 A N 0.222 122.388 122.820 -1.090 0.000 1.969 163 A HA -0.028 4.302 4.320 0.017 0.000 0.218 163 A C 2.442 179.665 177.584 -0.601 0.000 1.169 163 A CA 2.020 53.261 52.037 -1.327 0.000 0.635 163 A CB -0.870 16.934 19.000 -1.993 0.000 0.810 163 A HN 1.004 nan 8.150 nan 0.000 0.445 164 S N -0.169 115.264 115.700 -0.445 0.000 2.419 164 S HA -0.069 4.411 4.470 0.017 0.000 0.233 164 S C 1.360 175.833 174.600 -0.211 0.000 1.016 164 S CA 0.126 58.185 58.200 -0.236 0.000 0.974 164 S CB -0.364 62.751 63.200 -0.142 0.000 0.786 164 S HN 0.466 nan 8.310 nan 0.000 0.492 165 R N 0.000 120.321 120.500 -0.298 0.000 2.786 165 R HA 0.000 4.350 4.340 0.017 0.000 0.208 165 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 165 R CB 0.000 30.166 30.300 -0.222 0.000 0.687 165 R HN 0.000 nan 8.270 nan 0.000 0.535