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 2ovi_1_D DATA FIRST_RESID 5 DATA SEQUENCE SLQEFLKTEP DGTLEVVAEQ YNTTLLEVVR NLPSSTVVPG DKFDTVWDTV DATA SEQUENCE CEWGNVTTLV HTADVILEFS GELPSGFHRH GYFNLRXXHG MSGHIKAENC DATA SEQUENCE THIALIERKF MGMDTASILF FNKEGSAMLK IFLGRDDHRQ LLSEQVSAFH DATA SEQUENCE TLAASLKE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.649 174.600 0.082 0.000 1.055 5 S CA 0.000 58.310 58.200 0.184 0.000 1.107 5 S CB 0.000 63.258 63.200 0.096 0.000 0.593 6 L N 5.331 126.378 121.223 -0.293 0.000 1.943 6 L HA 0.007 4.352 4.340 0.009 0.000 0.215 6 L C 1.472 178.216 176.870 -0.210 0.000 1.074 6 L CA 1.748 56.150 54.840 -0.730 0.000 0.759 6 L CB -0.695 40.945 42.059 -0.699 0.000 0.888 6 L HN 0.206 nan 8.230 nan 0.000 0.433 7 Q N -0.460 119.261 119.800 -0.130 0.000 2.173 7 Q HA -0.192 4.154 4.340 0.009 0.000 0.208 7 Q C 2.151 178.145 176.000 -0.010 0.000 0.989 7 Q CA 0.909 56.678 55.803 -0.058 0.000 0.872 7 Q CB -0.004 28.705 28.738 -0.047 0.000 0.909 7 Q HN 0.459 nan 8.270 nan 0.000 0.420 8 E N 0.222 120.438 120.200 0.026 0.000 2.072 8 E HA -0.199 4.157 4.350 0.009 0.000 0.191 8 E C 1.438 178.092 176.600 0.090 0.000 0.985 8 E CA 1.190 57.623 56.400 0.055 0.000 0.801 8 E CB -1.099 28.648 29.700 0.078 0.000 0.750 8 E HN 0.617 nan 8.360 nan 0.000 0.452 9 F N 1.109 121.061 119.950 0.003 0.000 2.186 9 F HA -0.150 4.385 4.527 0.013 0.000 0.299 9 F C 2.340 178.145 175.800 0.008 0.000 1.090 9 F CA 0.286 58.312 58.000 0.043 0.000 1.307 9 F CB 0.310 39.401 39.000 0.152 0.000 1.019 9 F HN -0.307 nan 8.300 nan 0.000 0.489 10 L N 0.652 121.852 121.223 -0.039 0.000 2.093 10 L HA -0.189 4.156 4.340 0.009 0.000 0.208 10 L C 2.793 179.568 176.870 -0.158 0.000 1.085 10 L CA 0.856 55.622 54.840 -0.123 0.000 0.755 10 L CB -0.501 41.541 42.059 -0.028 0.000 0.904 10 L HN -0.021 nan 8.230 nan 0.000 0.435 11 K N -0.048 120.288 120.400 -0.106 0.000 2.519 11 K HA -0.032 4.294 4.320 0.009 0.000 0.196 11 K C 1.789 178.315 176.600 -0.124 0.000 1.041 11 K CA 0.898 57.133 56.287 -0.087 0.000 0.954 11 K CB -0.046 32.425 32.500 -0.049 0.000 0.774 11 K HN 0.399 nan 8.250 nan 0.000 0.480 12 T N -0.571 113.856 114.554 -0.211 0.000 2.896 12 T HA -0.099 4.256 4.350 0.009 0.000 0.263 12 T C -0.273 174.291 174.700 -0.227 0.000 1.050 12 T CA 0.291 62.250 62.100 -0.236 0.000 1.140 12 T CB 0.219 68.873 68.868 -0.356 0.000 0.877 12 T HN -0.083 nan 8.240 nan 0.000 0.457 13 E N -1.067 118.981 120.200 -0.254 0.000 2.434 13 E HA -0.123 nan 4.350 nan 0.000 0.296 13 E C -2.567 173.919 176.600 -0.190 0.000 1.020 13 E CA -0.447 55.849 56.400 -0.172 0.000 0.869 13 E CB -1.348 28.289 29.700 -0.106 0.000 1.351 13 E HN -0.019 8.150 8.360 -0.319 0.000 0.402 14 P HA 0.173 nan 4.420 nan 0.000 0.275 14 P C -0.276 176.926 177.300 -0.164 0.000 1.228 14 P CA 0.241 63.192 63.100 -0.248 0.000 0.786 14 P CB 0.646 32.148 31.700 -0.331 0.000 0.927 15 D N 0.442 120.730 120.400 -0.186 0.000 2.304 15 D HA 0.488 5.134 4.640 0.009 0.000 0.247 15 D C 0.772 176.913 176.300 -0.265 0.000 1.089 15 D CA 0.863 54.664 54.000 -0.331 0.000 0.910 15 D CB 1.214 41.734 40.800 -0.466 0.000 1.199 15 D HN 0.714 nan 8.370 nan 0.000 0.426 16 G N 0.203 108.802 108.800 -0.334 0.000 2.428 16 G HA2 -0.066 3.899 3.960 0.009 0.000 0.681 16 G HA3 -0.066 3.899 3.960 0.009 0.000 0.681 16 G C -0.233 174.673 174.900 0.009 0.000 1.340 16 G CA -0.811 44.217 45.100 -0.120 0.000 0.915 16 G HN 0.460 nan 8.290 nan 0.000 0.645 17 T N 0.537 115.134 114.554 0.073 0.000 2.905 17 T HA 0.197 4.553 4.350 0.009 0.000 0.299 17 T C 2.119 176.878 174.700 0.098 0.000 1.024 17 T CA 0.536 62.695 62.100 0.099 0.000 1.151 17 T CB 0.008 68.927 68.868 0.085 0.000 0.987 17 T HN 0.615 nan 8.240 nan 0.000 0.535 18 L N 3.700 124.988 121.223 0.110 0.000 2.362 18 L HA -0.044 4.302 4.340 0.009 0.000 0.219 18 L C 2.416 179.351 176.870 0.108 0.000 1.134 18 L CA 0.957 55.868 54.840 0.118 0.000 0.807 18 L CB -0.284 41.850 42.059 0.126 0.000 0.927 18 L HN 0.661 nan 8.230 nan 0.000 0.447 19 E N -0.313 119.936 120.200 0.082 0.000 2.072 19 E HA -0.187 4.168 4.350 0.009 0.000 0.191 19 E C 2.156 178.794 176.600 0.064 0.000 0.985 19 E CA 0.925 57.360 56.400 0.059 0.000 0.801 19 E CB -0.293 29.411 29.700 0.007 0.000 0.750 19 E HN 0.186 nan 8.360 nan 0.000 0.452 20 V N -0.131 119.822 119.914 0.066 0.000 2.427 20 V HA -0.188 3.937 4.120 0.009 0.000 0.248 20 V C 1.952 178.090 176.094 0.073 0.000 1.051 20 V CA 1.301 63.636 62.300 0.059 0.000 1.048 20 V CB -0.090 31.765 31.823 0.055 0.000 0.666 20 V HN 0.135 nan 8.190 nan 0.000 0.456 21 V N 0.721 120.705 119.914 0.118 0.000 2.392 21 V HA -0.227 3.899 4.120 0.009 0.000 0.249 21 V C 2.795 178.997 176.094 0.179 0.000 1.059 21 V CA 2.079 64.484 62.300 0.175 0.000 1.051 21 V CB -1.258 30.718 31.823 0.254 0.000 0.658 21 V HN 0.649 nan 8.190 nan 0.000 0.455 22 A N -0.106 122.791 122.820 0.129 0.000 1.898 22 A HA -0.141 4.185 4.320 0.009 0.000 0.216 22 A C 2.330 179.971 177.584 0.095 0.000 1.181 22 A CA 2.028 54.132 52.037 0.112 0.000 0.620 22 A CB -0.685 18.371 19.000 0.094 0.000 0.819 22 A HN 0.593 nan 8.150 nan 0.000 0.442 23 E N -1.289 118.950 120.200 0.066 0.000 2.017 23 E HA -0.156 4.199 4.350 0.009 0.000 0.193 23 E C 2.370 178.974 176.600 0.006 0.000 0.997 23 E CA 2.830 59.252 56.400 0.035 0.000 0.804 23 E CB -1.573 28.142 29.700 0.025 0.000 0.757 23 E HN 0.942 nan 8.360 nan 0.000 0.448 24 Q N -0.454 119.331 119.800 -0.024 0.000 1.906 24 Q HA -0.234 4.111 4.340 0.009 0.000 0.221 24 Q C 2.190 178.095 176.000 -0.157 0.000 1.021 24 Q CA 2.194 57.916 55.803 -0.135 0.000 0.880 24 Q CB -1.594 27.004 28.738 -0.233 0.000 0.966 24 Q HN 0.850 nan 8.270 nan 0.000 0.418 25 Y N 1.493 121.735 120.300 -0.096 0.000 2.736 25 Y HA -0.095 4.461 4.550 0.011 0.000 0.298 25 Y C 1.183 177.058 175.900 -0.043 0.000 1.156 25 Y CA 0.890 58.944 58.100 -0.076 0.000 1.384 25 Y CB -0.605 37.811 38.460 -0.073 0.000 0.976 25 Y HN 0.731 nan 8.280 nan 0.000 0.556 26 N N 0.338 119.078 118.700 0.067 0.000 2.714 26 N HA -0.232 4.513 4.740 0.009 0.000 0.253 26 N C -0.207 175.339 175.510 0.060 0.000 1.024 26 N CA 0.541 53.618 53.050 0.044 0.000 0.726 26 N CB -0.569 37.928 38.487 0.017 0.000 0.908 26 N HN 0.372 nan 8.380 nan 0.000 0.542 27 T N -1.306 113.292 114.554 0.073 0.000 2.654 27 T HA 0.512 4.867 4.350 0.009 0.000 0.289 27 T C -0.112 174.618 174.700 0.049 0.000 1.062 27 T CA 0.284 62.416 62.100 0.052 0.000 1.041 27 T CB 1.543 70.439 68.868 0.046 0.000 1.417 27 T HN 0.294 nan 8.240 nan 0.000 0.510 28 T N 0.874 115.446 114.554 0.030 0.000 2.922 28 T HA 0.416 4.771 4.350 0.009 0.000 0.285 28 T C 1.381 176.117 174.700 0.061 0.000 1.005 28 T CA -0.570 61.558 62.100 0.046 0.000 1.061 28 T CB 0.977 69.861 68.868 0.026 0.000 1.007 28 T HN 0.451 nan 8.240 nan 0.000 0.502 29 L N 2.202 123.509 121.223 0.140 0.000 2.042 29 L HA 0.013 4.359 4.340 0.009 0.000 0.210 29 L C 2.217 179.188 176.870 0.168 0.000 1.076 29 L CA 1.783 56.754 54.840 0.219 0.000 0.749 29 L CB -1.354 40.904 42.059 0.332 0.000 0.893 29 L HN 0.810 nan 8.230 nan 0.000 0.432 30 L N -0.480 120.741 121.223 -0.003 0.000 2.079 30 L HA -0.215 4.131 4.340 0.009 0.000 0.210 30 L C 2.401 179.030 176.870 -0.402 0.000 1.081 30 L CA 1.926 56.336 54.840 -0.717 0.000 0.752 30 L CB -0.839 40.685 42.059 -0.893 0.000 0.896 30 L HN 0.363 nan 8.230 nan 0.000 0.433 31 E N -0.644 119.429 120.200 -0.212 0.000 2.051 31 E HA -0.144 4.211 4.350 0.009 0.000 0.192 31 E C 2.145 178.677 176.600 -0.114 0.000 0.991 31 E CA 1.601 57.908 56.400 -0.154 0.000 0.799 31 E CB -0.477 29.167 29.700 -0.094 0.000 0.748 31 E HN 0.369 nan 8.360 nan 0.000 0.449 32 V N -0.035 119.843 119.914 -0.060 0.000 2.223 32 V HA -0.207 3.918 4.120 0.009 0.000 0.244 32 V C 1.913 177.991 176.094 -0.027 0.000 1.045 32 V CA 1.608 63.892 62.300 -0.027 0.000 1.000 32 V CB -0.503 31.345 31.823 0.042 0.000 0.635 32 V HN 0.109 nan 8.190 nan 0.000 0.445 33 V N 0.720 120.630 119.914 -0.006 0.000 3.377 33 V HA -0.065 4.060 4.120 0.009 0.000 0.290 33 V C 1.768 177.806 176.094 -0.093 0.000 1.188 33 V CA 1.340 63.640 62.300 0.000 0.000 1.265 33 V CB -1.564 30.326 31.823 0.111 0.000 1.011 33 V HN 0.418 nan 8.190 nan 0.000 0.440 34 R N -0.793 119.647 120.500 -0.100 0.000 2.635 34 R HA 0.223 4.569 4.340 0.009 0.000 0.241 34 R C 1.514 177.770 176.300 -0.074 0.000 0.941 34 R CA 0.120 56.153 56.100 -0.112 0.000 1.014 34 R CB 0.340 30.546 30.300 -0.157 0.000 1.517 34 R HN 0.501 nan 8.270 nan 0.000 0.594 35 N N 0.094 118.753 118.700 -0.068 0.000 2.299 35 N HA 0.051 4.796 4.740 0.009 0.000 0.187 35 N C -0.625 174.862 175.510 -0.038 0.000 1.099 35 N CA -0.127 52.887 53.050 -0.060 0.000 0.867 35 N CB 0.553 38.989 38.487 -0.086 0.000 0.974 35 N HN -0.134 nan 8.380 nan 0.000 0.477 36 L N 3.216 124.424 121.223 -0.024 0.000 2.456 36 L HA 0.115 4.461 4.340 0.009 0.000 0.277 36 L C -1.071 175.795 176.870 -0.007 0.000 1.124 36 L CA -1.458 53.378 54.840 -0.008 0.000 0.880 36 L CB 0.654 42.722 42.059 0.014 0.000 1.192 36 L HN 0.004 nan 8.230 nan 0.000 0.463 37 P HA -0.164 nan 4.420 nan 0.000 0.219 37 P C 0.969 178.273 177.300 0.008 0.000 1.146 37 P CA 1.226 64.323 63.100 -0.006 0.000 0.808 37 P CB 0.295 31.990 31.700 -0.010 0.000 0.779 38 S N -1.441 114.271 115.700 0.022 0.000 2.556 38 S HA 0.076 4.551 4.470 0.009 0.000 0.216 38 S C 0.985 175.621 174.600 0.059 0.000 0.970 38 S CA -0.261 57.965 58.200 0.043 0.000 0.912 38 S CB -0.973 62.262 63.200 0.059 0.000 0.790 38 S HN 0.236 nan 8.310 nan 0.000 0.504 39 S N 2.506 118.234 115.700 0.046 0.000 2.562 39 S HA 0.354 4.830 4.470 0.009 0.000 0.281 39 S C 0.187 174.801 174.600 0.024 0.000 1.333 39 S CA -0.080 58.151 58.200 0.051 0.000 1.052 39 S CB 0.396 63.620 63.200 0.039 0.000 0.884 39 S HN 0.539 nan 8.310 nan 0.000 0.506 40 T N 0.326 114.885 114.554 0.008 0.000 2.801 40 T HA 0.554 4.910 4.350 0.009 0.000 0.306 40 T C -0.402 174.281 174.700 -0.029 0.000 1.020 40 T CA -0.795 61.289 62.100 -0.025 0.000 0.948 40 T CB 0.205 69.032 68.868 -0.069 0.000 0.962 40 T HN 0.522 nan 8.240 nan 0.000 0.465 41 V N 4.860 124.765 119.914 -0.015 0.000 2.435 41 V HA 0.753 4.879 4.120 0.009 0.000 0.290 41 V C 0.440 176.537 176.094 0.005 0.000 1.030 41 V CA -0.694 61.607 62.300 0.002 0.000 0.881 41 V CB 1.200 33.021 31.823 -0.004 0.000 0.983 41 V HN 0.990 nan 8.190 nan 0.000 0.445 42 V N 2.953 122.872 119.914 0.008 0.000 3.141 42 V HA 0.828 4.953 4.120 0.009 0.000 0.312 42 V C -2.802 173.267 176.094 -0.040 0.000 1.157 42 V CA -2.434 59.855 62.300 -0.017 0.000 1.041 42 V CB 2.439 34.240 31.823 -0.035 0.000 1.071 42 V HN 0.678 nan 8.190 nan 0.000 0.441 43 P HA 0.281 nan 4.420 nan 0.000 0.281 43 P C 1.089 178.331 177.300 -0.097 0.000 1.264 43 P CA 0.475 63.454 63.100 -0.201 0.000 0.824 43 P CB 1.526 33.118 31.700 -0.180 0.000 1.092 44 G N 1.552 110.287 108.800 -0.108 0.000 2.661 44 G HA2 -0.259 3.707 3.960 0.009 0.000 0.224 44 G HA3 -0.259 3.707 3.960 0.009 0.000 0.224 44 G C 0.263 175.209 174.900 0.076 0.000 1.114 44 G CA 0.906 46.023 45.100 0.028 0.000 0.751 44 G HN 0.545 nan 8.290 nan 0.000 0.609 45 D N -0.532 119.878 120.400 0.017 0.000 2.335 45 D HA 0.281 4.926 4.640 0.009 0.000 0.236 45 D C 1.172 177.512 176.300 0.067 0.000 1.297 45 D CA 0.271 54.291 54.000 0.033 0.000 0.906 45 D CB 0.208 41.007 40.800 -0.003 0.000 1.164 45 D HN 0.127 nan 8.370 nan 0.000 0.469 46 K N -1.803 118.639 120.400 0.070 0.000 3.610 46 K HA -0.254 4.071 4.320 0.009 0.000 0.283 46 K C 1.107 177.766 176.600 0.099 0.000 1.210 46 K CA 0.887 57.209 56.287 0.058 0.000 1.026 46 K CB -2.030 30.477 32.500 0.012 0.000 1.295 46 K HN 0.367 nan 8.250 nan 0.000 0.468 47 F N 2.337 122.307 119.950 0.034 0.000 2.063 47 F HA -0.329 4.203 4.527 0.008 0.000 0.298 47 F C 1.905 177.746 175.800 0.068 0.000 1.105 47 F CA 2.484 60.533 58.000 0.081 0.000 1.215 47 F CB -0.096 38.895 39.000 -0.014 0.000 0.972 47 F HN 0.140 nan 8.300 nan 0.000 0.483 48 D N -0.656 119.890 120.400 0.244 0.000 2.117 48 D HA -0.144 4.502 4.640 0.009 0.000 0.198 48 D C 2.264 178.621 176.300 0.095 0.000 0.982 48 D CA 1.981 56.086 54.000 0.175 0.000 0.828 48 D CB -0.567 40.364 40.800 0.219 0.000 0.967 48 D HN 0.340 nan 8.370 nan 0.000 0.464 49 T N 1.019 115.613 114.554 0.066 0.000 2.684 49 T HA -0.148 4.208 4.350 0.009 0.000 0.267 49 T C 2.100 176.787 174.700 -0.021 0.000 1.036 49 T CA 1.156 63.273 62.100 0.029 0.000 1.148 49 T CB -0.458 68.421 68.868 0.018 0.000 0.863 49 T HN 0.017 nan 8.240 nan 0.000 0.436 50 V N -0.011 119.867 119.914 -0.061 0.000 2.307 50 V HA -0.006 4.119 4.120 0.009 0.000 0.245 50 V C 0.784 176.762 176.094 -0.194 0.000 1.045 50 V CA 0.976 63.187 62.300 -0.148 0.000 1.024 50 V CB -0.258 31.450 31.823 -0.191 0.000 0.651 50 V HN 0.688 nan 8.190 nan 0.000 0.449 51 W N 1.720 122.813 121.300 -0.345 0.000 1.864 51 W HA 0.349 5.013 4.660 0.008 0.000 0.425 51 W C 0.041 176.466 176.519 -0.155 0.000 0.791 51 W CA 0.386 57.528 57.345 -0.339 0.000 1.650 51 W CB 0.364 29.407 29.460 -0.694 0.000 1.791 51 W HN 0.517 nan 8.180 nan 0.000 0.266 52 D N -0.202 120.203 120.400 0.007 0.000 1.274 52 D HA -0.157 4.489 4.640 0.009 0.000 0.860 52 D C 1.777 178.040 176.300 -0.061 0.000 0.364 52 D CA 0.762 54.810 54.000 0.080 0.000 1.382 52 D CB -0.071 40.807 40.800 0.130 0.000 0.968 52 D HN 0.032 nan 8.370 nan 0.000 0.390 53 T N 1.388 115.864 114.554 -0.130 0.000 2.701 53 T HA -0.082 4.273 4.350 0.009 0.000 0.263 53 T C 2.211 176.577 174.700 -0.556 0.000 1.040 53 T CA 2.390 64.398 62.100 -0.152 0.000 1.147 53 T CB -0.347 68.486 68.868 -0.058 0.000 0.865 53 T HN 0.170 nan 8.240 nan 0.000 0.426 54 V N 0.521 119.886 119.914 -0.914 0.000 2.392 54 V HA -0.198 3.928 4.120 0.009 0.000 0.249 54 V C 2.494 178.080 176.094 -0.848 0.000 1.059 54 V CA 1.430 62.846 62.300 -1.474 0.000 1.051 54 V CB -1.938 29.146 31.823 -1.231 0.000 0.658 54 V HN 0.564 nan 8.190 nan 0.000 0.455 55 C N 0.586 119.586 119.300 -0.499 0.000 2.422 55 C HA -0.036 4.429 4.460 0.009 0.000 0.286 55 C C 2.680 177.604 174.990 -0.111 0.000 1.412 55 C CA 0.912 59.789 59.018 -0.235 0.000 1.786 55 C CB -1.404 26.295 27.740 -0.067 0.000 1.835 55 C HN 0.645 nan 8.230 nan 0.000 0.533 56 E N -0.316 119.815 120.200 -0.115 0.000 2.158 56 E HA -0.055 4.301 4.350 0.009 0.000 0.191 56 E C 0.825 177.577 176.600 0.254 0.000 0.982 56 E CA 0.552 57.004 56.400 0.087 0.000 0.823 56 E CB -0.164 29.637 29.700 0.168 0.000 0.766 56 E HN 0.681 nan 8.360 nan 0.000 0.468 57 W N 1.402 122.696 121.300 -0.011 0.000 1.902 57 W HA 0.302 4.967 4.660 0.009 0.000 0.360 57 W C 1.608 178.128 176.519 0.000 0.000 1.414 57 W CA -0.528 56.816 57.345 -0.001 0.000 1.457 57 W CB -0.883 28.576 29.460 -0.002 0.000 1.279 57 W HN -0.092 nan 8.180 nan 0.000 0.665 58 G N 0.239 109.198 108.800 0.265 0.000 3.022 58 G HA2 0.030 3.996 3.960 0.009 0.000 0.157 58 G HA3 0.030 3.996 3.960 0.009 0.000 0.157 58 G C -0.482 174.493 174.900 0.125 0.000 1.691 58 G CA -0.803 44.386 45.100 0.148 0.000 1.079 58 G HN 0.512 nan 8.290 nan 0.000 0.549 59 N N -0.133 118.626 118.700 0.098 0.000 2.497 59 N HA 0.381 5.126 4.740 0.009 0.000 0.268 59 N C -0.097 175.476 175.510 0.105 0.000 1.171 59 N CA -0.352 52.748 53.050 0.083 0.000 0.948 59 N CB 1.561 40.087 38.487 0.065 0.000 1.069 59 N HN 0.431 nan 8.380 nan 0.000 0.460 60 V N -0.599 119.373 119.914 0.096 0.000 3.155 60 V HA 0.630 4.755 4.120 0.009 0.000 0.313 60 V C -0.147 176.021 176.094 0.123 0.000 1.162 60 V CA -0.791 61.582 62.300 0.121 0.000 1.048 60 V CB 1.979 33.865 31.823 0.105 0.000 1.092 60 V HN 0.431 nan 8.190 nan 0.000 0.447 61 T N 1.522 116.178 114.554 0.171 0.000 2.772 61 T HA 0.544 4.899 4.350 0.009 0.000 0.288 61 T C -0.115 174.746 174.700 0.268 0.000 0.994 61 T CA -0.114 62.098 62.100 0.186 0.000 0.951 61 T CB 0.934 69.885 68.868 0.139 0.000 0.933 61 T HN 0.934 nan 8.240 nan 0.000 0.447 62 T N 4.208 118.920 114.554 0.264 0.000 2.837 62 T HA 0.613 4.968 4.350 0.009 0.000 0.285 62 T C -0.444 174.472 174.700 0.360 0.000 0.984 62 T CA -0.568 61.717 62.100 0.308 0.000 1.049 62 T CB 0.816 69.859 68.868 0.291 0.000 0.947 62 T HN 0.408 nan 8.240 nan 0.000 0.472 63 L N 3.757 125.193 121.223 0.356 0.000 2.385 63 L HA 0.771 5.116 4.340 0.009 0.000 0.273 63 L C -1.442 175.601 176.870 0.289 0.000 0.990 63 L CA -0.738 54.279 54.840 0.295 0.000 0.821 63 L CB 1.520 43.778 42.059 0.332 0.000 1.279 63 L HN 0.415 nan 8.230 nan 0.000 0.412 64 V N 3.327 123.390 119.914 0.249 0.000 2.487 64 V HA 0.416 4.541 4.120 0.009 0.000 0.298 64 V C -1.127 175.082 176.094 0.193 0.000 1.028 64 V CA -0.584 61.858 62.300 0.236 0.000 0.860 64 V CB 1.533 33.512 31.823 0.260 0.000 0.991 64 V HN 0.796 nan 8.190 nan 0.000 0.427 65 H N 1.992 121.124 119.070 0.104 0.000 2.658 65 H HA 0.678 5.237 4.556 0.005 0.000 0.337 65 H C -0.388 174.982 175.328 0.071 0.000 1.009 65 H CA 0.068 56.161 56.048 0.076 0.000 1.231 65 H CB 1.757 31.567 29.762 0.080 0.000 1.508 65 H HN 0.737 nan 8.280 nan 0.000 0.517 66 T N 2.193 116.720 114.554 -0.045 0.000 2.883 66 T HA 0.503 4.858 4.350 0.009 0.000 0.284 66 T C 1.187 175.890 174.700 0.004 0.000 1.041 66 T CA 0.112 62.241 62.100 0.048 0.000 1.007 66 T CB 1.031 69.914 68.868 0.025 0.000 1.220 66 T HN 0.728 nan 8.240 nan 0.000 0.552 67 A N 0.350 123.200 122.820 0.050 0.000 2.067 67 A HA 0.021 4.346 4.320 0.009 0.000 0.219 67 A C 1.508 179.087 177.584 -0.008 0.000 1.158 67 A CA 1.669 53.732 52.037 0.044 0.000 0.661 67 A CB -0.331 18.700 19.000 0.051 0.000 0.801 67 A HN 0.796 nan 8.150 nan 0.000 0.452 68 D N -1.618 118.764 120.400 -0.030 0.000 2.454 68 D HA 0.191 4.836 4.640 0.009 0.000 0.219 68 D C 0.442 176.702 176.300 -0.067 0.000 1.081 68 D CA 1.026 55.005 54.000 -0.036 0.000 0.867 68 D CB 0.959 41.752 40.800 -0.013 0.000 1.054 68 D HN 0.398 nan 8.370 nan 0.000 0.500 69 V N -1.052 118.801 119.914 -0.101 0.000 3.007 69 V HA 0.660 4.786 4.120 0.009 0.000 0.311 69 V C -1.536 174.436 176.094 -0.204 0.000 1.120 69 V CA -0.967 61.264 62.300 -0.116 0.000 0.980 69 V CB 2.650 34.440 31.823 -0.054 0.000 1.033 69 V HN -0.230 nan 8.190 nan 0.000 0.429 70 I N 4.336 124.795 120.570 -0.185 0.000 2.439 70 I HA 0.611 4.786 4.170 0.009 0.000 0.283 70 I C -0.427 175.607 176.117 -0.139 0.000 1.023 70 I CA -0.316 60.872 61.300 -0.187 0.000 1.100 70 I CB 1.511 39.412 38.000 -0.164 0.000 1.238 70 I HN 0.585 nan 8.210 nan 0.000 0.445 71 L N 5.749 126.891 121.223 -0.135 0.000 2.365 71 L HA 0.618 4.964 4.340 0.009 0.000 0.273 71 L C -0.298 176.307 176.870 -0.441 0.000 1.000 71 L CA -0.654 54.002 54.840 -0.306 0.000 0.819 71 L CB 2.145 44.029 42.059 -0.293 0.000 1.284 71 L HN 0.505 nan 8.230 nan 0.000 0.418 72 E N 2.570 122.415 120.200 -0.592 0.000 2.222 72 E HA 0.520 4.875 4.350 0.009 0.000 0.267 72 E C -1.652 174.547 176.600 -0.669 0.000 0.884 72 E CA -0.537 55.589 56.400 -0.458 0.000 0.764 72 E CB 2.300 31.868 29.700 -0.220 0.000 1.169 72 E HN 0.259 nan 8.360 nan 0.000 0.413 73 F N 1.257 121.235 119.950 0.048 0.000 2.434 73 F HA 0.266 4.799 4.527 0.009 0.000 0.355 73 F C 0.392 176.218 175.800 0.042 0.000 1.115 73 F CA -0.815 57.210 58.000 0.042 0.000 1.010 73 F CB 1.807 40.837 39.000 0.050 0.000 1.234 73 F HN 0.200 nan 8.300 nan 0.000 0.439 74 S N 2.712 118.500 115.700 0.145 0.000 2.513 74 S HA 0.846 5.321 4.470 0.009 0.000 0.276 74 S C 0.093 174.758 174.600 0.108 0.000 1.254 74 S CA 0.342 58.602 58.200 0.101 0.000 1.053 74 S CB 0.629 63.858 63.200 0.048 0.000 0.958 74 S HN 1.164 nan 8.310 nan 0.000 0.491 75 G N 3.480 112.335 108.800 0.093 0.000 2.368 75 G HA2 0.114 4.079 3.960 0.009 0.000 0.302 75 G HA3 0.114 4.079 3.960 0.009 0.000 0.302 75 G C -1.689 173.246 174.900 0.058 0.000 1.329 75 G CA -0.998 44.146 45.100 0.074 0.000 0.935 75 G HN 0.637 nan 8.290 nan 0.000 0.590 76 E N -0.373 119.854 120.200 0.044 0.000 2.384 76 E HA 0.237 4.593 4.350 0.009 0.000 0.266 76 E C -0.055 176.544 176.600 -0.002 0.000 1.012 76 E CA -0.429 55.985 56.400 0.023 0.000 0.901 76 E CB 1.634 31.352 29.700 0.029 0.000 0.967 76 E HN 0.372 nan 8.360 nan 0.000 0.435 77 L N 6.311 127.494 121.223 -0.068 0.000 2.462 77 L HA 0.108 4.454 4.340 0.009 0.000 0.272 77 L C -2.014 174.861 176.870 0.008 0.000 1.166 77 L CA -1.098 53.669 54.840 -0.121 0.000 0.880 77 L CB 0.259 42.071 42.059 -0.412 0.000 1.142 77 L HN 0.343 nan 8.230 nan 0.000 0.473 78 P HA 0.152 nan 4.420 nan 0.000 0.275 78 P C -0.893 176.589 177.300 0.303 0.000 1.228 78 P CA -0.512 62.683 63.100 0.157 0.000 0.786 78 P CB 0.847 32.608 31.700 0.101 0.000 0.927 79 S N 1.291 117.103 115.700 0.188 0.000 2.573 79 S HA 0.381 4.856 4.470 0.009 0.000 0.277 79 S C 0.899 175.549 174.600 0.083 0.000 1.346 79 S CA -0.184 58.140 58.200 0.207 0.000 1.034 79 S CB 0.092 63.362 63.200 0.116 0.000 0.879 79 S HN 0.684 nan 8.310 nan 0.000 0.528 80 G N 0.146 108.989 108.800 0.073 0.000 2.531 80 G HA2 0.661 4.626 3.960 0.009 0.000 0.281 80 G HA3 0.661 4.626 3.960 0.009 0.000 0.281 80 G C -0.795 173.911 174.900 -0.324 0.000 1.382 80 G CA -1.120 43.597 45.100 -0.638 0.000 1.045 80 G HN 1.444 nan 8.290 nan 0.000 0.533 81 F N -0.357 119.129 119.950 -0.772 0.000 2.965 81 F HA 0.216 4.749 4.527 0.010 0.000 0.299 81 F C -1.565 174.088 175.800 -0.244 0.000 0.930 81 F CA -1.085 56.745 58.000 -0.283 0.000 1.255 81 F CB -0.182 38.669 39.000 -0.249 0.000 1.508 81 F HN 0.599 nan 8.300 nan 0.000 0.787 82 H N 4.334 123.515 119.070 0.185 0.000 2.562 82 H HA 0.966 5.527 4.556 0.009 0.000 0.352 82 H C 0.259 175.565 175.328 -0.036 0.000 1.125 82 H CA 0.982 57.035 56.048 0.009 0.000 1.379 82 H CB 1.241 31.061 29.762 0.097 0.000 1.464 82 H HN 1.040 nan 8.280 nan 0.000 0.563 83 R N 0.185 120.651 120.500 -0.057 0.000 3.466 83 R HA 0.192 4.538 4.340 0.009 0.000 0.262 83 R C -0.580 175.611 176.300 -0.182 0.000 0.997 83 R CA -0.319 55.670 56.100 -0.185 0.000 0.978 83 R CB -0.393 29.782 30.300 -0.208 0.000 1.256 83 R HN 1.055 nan 8.270 nan 0.000 0.536 84 H N -0.392 118.721 119.070 0.073 0.000 2.921 84 H HA -0.226 4.335 4.556 0.009 0.000 0.281 84 H C 1.346 176.756 175.328 0.137 0.000 1.165 84 H CA 2.466 58.553 56.048 0.065 0.000 1.151 84 H CB -1.544 28.222 29.762 0.007 0.000 1.311 84 H HN 2.646 nan 8.280 nan 0.000 0.361 85 G N -1.301 107.601 108.800 0.169 0.000 2.136 85 G HA2 -0.288 3.678 3.960 0.009 0.000 0.242 85 G HA3 -0.288 3.678 3.960 0.009 0.000 0.242 85 G C -0.349 174.591 174.900 0.067 0.000 0.989 85 G CA 0.467 45.639 45.100 0.121 0.000 0.682 85 G HN 0.550 nan 8.290 nan 0.000 0.522 86 Y N -1.625 118.653 120.300 -0.037 0.000 2.581 86 Y HA 0.662 5.217 4.550 0.008 0.000 0.345 86 Y C -0.369 175.402 175.900 -0.214 0.000 1.036 86 Y CA -1.697 56.346 58.100 -0.095 0.000 1.042 86 Y CB 1.500 39.915 38.460 -0.075 0.000 1.289 86 Y HN 0.144 nan 8.280 nan 0.000 0.471 87 F N 4.343 124.072 119.950 -0.369 0.000 2.361 87 F HA 0.472 5.004 4.527 0.009 0.000 0.364 87 F C -0.782 174.723 175.800 -0.492 0.000 1.120 87 F CA -0.954 56.622 58.000 -0.706 0.000 1.102 87 F CB 0.339 38.784 39.000 -0.926 0.000 1.183 87 F HN 0.374 nan 8.300 nan 0.000 0.476 88 N N 7.771 125.884 118.700 -0.979 0.000 2.408 88 N HA 0.376 5.121 4.740 0.009 0.000 0.280 88 N C -0.743 174.263 175.510 -0.840 0.000 1.002 88 N CA -0.470 52.070 53.050 -0.849 0.000 0.907 88 N CB 2.178 40.187 38.487 -0.797 0.000 1.161 88 N HN 0.539 nan 8.380 nan 0.000 0.488 89 L N 1.604 122.431 121.223 -0.661 0.000 2.421 89 L HA 0.460 4.806 4.340 0.009 0.000 0.263 89 L C 1.013 177.751 176.870 -0.219 0.000 1.122 89 L CA -0.822 53.770 54.840 -0.413 0.000 0.804 89 L CB 0.486 42.378 42.059 -0.278 0.000 1.150 89 L HN 0.259 nan 8.230 nan 0.000 0.457 94 G N 0.257 109.068 108.800 0.019 0.000 2.486 94 G HA2 0.356 4.321 3.960 0.009 0.000 0.210 94 G HA3 0.356 4.321 3.960 0.009 0.000 0.210 94 G C 1.085 175.981 174.900 -0.007 0.000 1.168 94 G CA 0.890 46.007 45.100 0.029 0.000 0.820 94 G HN 0.671 nan 8.290 nan 0.000 0.544 95 M N 1.314 120.891 119.600 -0.038 0.000 2.233 95 M HA 0.574 5.059 4.480 0.009 0.000 0.355 95 M C -0.520 175.688 176.300 -0.153 0.000 1.191 95 M CA -0.078 55.116 55.300 -0.177 0.000 1.101 95 M CB 1.619 34.071 32.600 -0.247 0.000 1.592 95 M HN 0.194 nan 8.290 nan 0.000 0.461 96 S N 2.034 117.607 115.700 -0.211 0.000 2.843 96 S HA 0.994 5.469 4.470 0.009 0.000 0.301 96 S C -0.658 173.796 174.600 -0.243 0.000 1.206 96 S CA 0.061 58.146 58.200 -0.191 0.000 0.875 96 S CB 1.578 64.690 63.200 -0.148 0.000 1.248 96 S HN 1.249 nan 8.310 nan 0.000 0.555 97 G N 0.358 108.955 108.800 -0.339 0.000 2.280 97 G HA2 0.280 4.245 3.960 0.009 0.000 0.277 97 G HA3 0.280 4.245 3.960 0.009 0.000 0.277 97 G C -2.207 172.200 174.900 -0.822 0.000 1.288 97 G CA -0.595 44.282 45.100 -0.373 0.000 1.075 97 G HN 0.994 nan 8.290 nan 0.000 0.480 98 H N -1.085 117.921 119.070 -0.106 0.000 2.865 98 H HA 0.752 5.313 4.556 0.009 0.000 0.362 98 H C -0.399 174.959 175.328 0.050 0.000 1.114 98 H CA -0.537 55.473 56.048 -0.064 0.000 1.208 98 H CB 1.637 31.359 29.762 -0.068 0.000 1.727 98 H HN 0.599 nan 8.280 nan 0.000 0.534 99 I N 1.745 122.368 120.570 0.088 0.000 2.509 99 I HA 0.280 4.455 4.170 0.009 0.000 0.293 99 I C -0.071 175.951 176.117 -0.159 0.000 1.020 99 I CA -0.833 60.459 61.300 -0.012 0.000 1.088 99 I CB 1.969 39.909 38.000 -0.099 0.000 1.267 99 I HN 0.408 nan 8.210 nan 0.000 0.430 100 K N 4.926 125.166 120.400 -0.266 0.000 2.480 100 K HA 0.271 4.597 4.320 0.009 0.000 0.241 100 K C 1.120 177.490 176.600 -0.384 0.000 1.261 100 K CA -0.138 55.860 56.287 -0.481 0.000 1.193 100 K CB 0.462 32.706 32.500 -0.427 0.000 1.598 100 K HN 0.792 nan 8.250 nan 0.000 0.278 101 A N 2.288 124.791 122.820 -0.528 0.000 1.940 101 A HA -0.266 4.060 4.320 0.009 0.000 0.221 101 A C 1.766 179.109 177.584 -0.402 0.000 1.190 101 A CA 1.601 53.171 52.037 -0.779 0.000 0.647 101 A CB -0.203 18.051 19.000 -1.243 0.000 0.821 101 A HN 0.668 nan 8.150 nan 0.000 0.457 102 E N -0.436 119.584 120.200 -0.300 0.000 2.273 102 E HA -0.213 4.143 4.350 0.009 0.000 0.198 102 E C 1.123 177.643 176.600 -0.132 0.000 1.002 102 E CA 1.269 57.554 56.400 -0.191 0.000 0.828 102 E CB -0.298 29.297 29.700 -0.175 0.000 0.747 102 E HN 0.668 nan 8.360 nan 0.000 0.491 103 N N 0.015 118.634 118.700 -0.134 0.000 2.373 103 N HA -0.013 4.732 4.740 0.009 0.000 0.181 103 N C -0.002 175.520 175.510 0.019 0.000 1.082 103 N CA 0.169 53.187 53.050 -0.053 0.000 0.885 103 N CB 0.181 38.635 38.487 -0.055 0.000 0.977 103 N HN 0.062 nan 8.380 nan 0.000 0.462 104 C N 2.158 121.469 119.300 0.018 0.000 2.520 104 C HA 0.203 4.668 4.460 0.009 0.000 0.369 104 C C 2.080 177.148 174.990 0.131 0.000 1.244 104 C CA -0.191 58.916 59.018 0.149 0.000 1.677 104 C CB -1.387 26.506 27.740 0.255 0.000 2.324 104 C HN 0.563 nan 8.230 nan 0.000 0.557 105 T N 1.909 116.568 114.554 0.175 0.000 3.009 105 T HA 0.149 4.504 4.350 0.009 0.000 0.258 105 T C 0.395 175.005 174.700 -0.150 0.000 1.063 105 T CA 0.882 63.026 62.100 0.074 0.000 1.139 105 T CB -0.116 68.881 68.868 0.215 0.000 0.890 105 T HN 0.816 nan 8.240 nan 0.000 0.471 106 H N -0.613 118.560 119.070 0.170 0.000 2.928 106 H HA 0.751 5.313 4.556 0.010 0.000 0.371 106 H C -1.089 174.401 175.328 0.269 0.000 1.186 106 H CA -1.164 54.972 56.048 0.147 0.000 1.134 106 H CB 1.698 31.465 29.762 0.008 0.000 1.824 106 H HN 0.147 nan 8.280 nan 0.000 0.554 107 I N 1.167 121.890 120.570 0.254 0.000 2.534 107 I HA 0.622 4.798 4.170 0.009 0.000 0.288 107 I C -0.790 175.362 176.117 0.059 0.000 1.077 107 I CA -0.900 60.441 61.300 0.069 0.000 1.051 107 I CB 1.933 39.847 38.000 -0.142 0.000 1.234 107 I HN 0.646 nan 8.210 nan 0.000 0.425 108 A N 6.704 129.581 122.820 0.094 0.000 2.355 108 A HA 0.874 5.199 4.320 0.009 0.000 0.317 108 A C -1.334 176.240 177.584 -0.016 0.000 1.094 108 A CA -0.448 51.637 52.037 0.080 0.000 0.764 108 A CB 1.317 20.461 19.000 0.239 0.000 1.230 108 A HN 0.538 nan 8.150 nan 0.000 0.448 109 L N 2.740 123.934 121.223 -0.048 0.000 2.298 109 L HA 0.597 4.943 4.340 0.009 0.000 0.284 109 L C -0.629 176.348 176.870 0.178 0.000 1.013 109 L CA -0.144 54.668 54.840 -0.046 0.000 0.824 109 L CB 1.245 43.000 42.059 -0.507 0.000 1.221 109 L HN 0.672 nan 8.230 nan 0.000 0.418 110 I N 3.307 124.077 120.570 0.333 0.000 2.498 110 I HA 0.517 4.692 4.170 0.009 0.000 0.290 110 I C -0.698 175.538 176.117 0.199 0.000 1.032 110 I CA -0.331 61.117 61.300 0.246 0.000 1.073 110 I CB 1.976 40.056 38.000 0.133 0.000 1.251 110 I HN 0.728 nan 8.210 nan 0.000 0.426 111 E N 7.842 128.137 120.200 0.158 0.000 2.224 111 E HA 0.812 5.168 4.350 0.009 0.000 0.265 111 E C -1.245 175.393 176.600 0.062 0.000 0.878 111 E CA -0.813 55.598 56.400 0.018 0.000 0.759 111 E CB 1.602 31.299 29.700 -0.006 0.000 1.164 111 E HN 0.714 nan 8.360 nan 0.000 0.414 112 R N 1.879 122.404 120.500 0.042 0.000 2.844 112 R HA 0.557 4.902 4.340 0.009 0.000 0.264 112 R C -1.036 175.299 176.300 0.058 0.000 1.077 112 R CA -1.285 54.845 56.100 0.050 0.000 0.953 112 R CB 1.148 31.479 30.300 0.052 0.000 1.272 112 R HN 0.357 nan 8.270 nan 0.000 0.447 113 K N -0.078 120.354 120.400 0.053 0.000 2.221 113 K HA 0.448 4.774 4.320 0.009 0.000 0.243 113 K C -1.617 175.055 176.600 0.120 0.000 0.968 113 K CA -0.748 55.586 56.287 0.079 0.000 0.846 113 K CB 1.418 33.945 32.500 0.046 0.000 1.141 113 K HN 0.408 nan 8.250 nan 0.000 0.434 114 F N 3.344 123.300 119.950 0.010 0.000 2.691 114 F HA 0.284 4.816 4.527 0.008 0.000 0.371 114 F C -0.404 175.400 175.800 0.006 0.000 1.159 114 F CA -0.514 57.494 58.000 0.013 0.000 1.174 114 F CB 0.083 39.094 39.000 0.019 0.000 1.419 114 F HN 0.621 nan 8.300 nan 0.000 0.514 115 M N 4.248 123.924 119.600 0.127 0.000 2.537 115 M HA -0.239 4.246 4.480 0.009 0.000 0.205 115 M C 1.095 177.462 176.300 0.110 0.000 0.450 115 M CA 1.223 56.594 55.300 0.119 0.000 0.553 115 M CB -1.838 30.895 32.600 0.222 0.000 2.046 115 M HN 1.018 nan 8.290 nan 0.000 0.797 116 G N -0.046 108.804 108.800 0.083 0.000 2.213 116 G HA2 -0.294 3.671 3.960 0.009 0.000 0.236 116 G HA3 -0.294 3.671 3.960 0.009 0.000 0.236 116 G C -0.026 174.912 174.900 0.063 0.000 0.991 116 G CA 0.261 45.395 45.100 0.057 0.000 0.629 116 G HN 0.526 nan 8.290 nan 0.000 0.517 117 M N 3.079 122.740 119.600 0.102 0.000 2.077 117 M HA 0.361 4.847 4.480 0.009 0.000 0.348 117 M C -0.476 175.872 176.300 0.079 0.000 1.252 117 M CA -0.610 54.734 55.300 0.075 0.000 1.096 117 M CB 0.326 32.960 32.600 0.057 0.000 1.568 117 M HN 0.142 nan 8.290 nan 0.000 0.456 118 D N 3.535 123.959 120.400 0.040 0.000 2.472 118 D HA 0.095 4.741 4.640 0.009 0.000 0.237 118 D C 0.095 176.412 176.300 0.029 0.000 1.141 118 D CA 0.653 54.670 54.000 0.029 0.000 0.875 118 D CB 0.706 41.505 40.800 -0.001 0.000 1.192 118 D HN 0.650 nan 8.370 nan 0.000 0.450 119 T N -2.375 112.199 114.554 0.034 0.000 2.906 119 T HA 0.748 5.104 4.350 0.009 0.000 0.295 119 T C -1.053 173.617 174.700 -0.051 0.000 1.075 119 T CA -1.036 61.093 62.100 0.049 0.000 1.005 119 T CB 2.169 71.128 68.868 0.151 0.000 1.136 119 T HN 0.463 nan 8.240 nan 0.000 0.498 120 A N 1.472 124.229 122.820 -0.104 0.000 2.465 120 A HA 0.848 5.173 4.320 0.009 0.000 0.292 120 A C -0.308 177.132 177.584 -0.240 0.000 1.041 120 A CA -0.521 51.282 52.037 -0.390 0.000 0.718 120 A CB 1.183 19.692 19.000 -0.820 0.000 1.266 120 A HN 1.861 nan 8.150 nan 0.000 0.403 121 S N 0.987 116.584 115.700 -0.171 0.000 2.607 121 S HA 0.851 5.326 4.470 0.009 0.000 0.273 121 S C -1.025 173.566 174.600 -0.016 0.000 1.148 121 S CA -0.682 57.381 58.200 -0.228 0.000 0.833 121 S CB 1.126 63.868 63.200 -0.764 0.000 1.130 121 S HN 0.725 nan 8.310 nan 0.000 0.470 122 I N 1.380 121.864 120.570 -0.143 0.000 2.436 122 I HA 0.436 4.611 4.170 0.009 0.000 0.289 122 I C -1.494 174.459 176.117 -0.273 0.000 1.010 122 I CA -0.764 60.427 61.300 -0.181 0.000 1.098 122 I CB 1.646 39.509 38.000 -0.229 0.000 1.266 122 I HN 0.416 nan 8.210 nan 0.000 0.434 123 L N 6.803 127.850 121.223 -0.294 0.000 2.322 123 L HA 0.513 4.859 4.340 0.009 0.000 0.281 123 L C -0.948 175.698 176.870 -0.374 0.000 1.014 123 L CA -0.094 54.559 54.840 -0.312 0.000 0.815 123 L CB 1.164 43.016 42.059 -0.345 0.000 1.247 123 L HN 0.272 nan 8.230 nan 0.000 0.421 124 F N 3.472 123.303 119.950 -0.200 0.000 2.402 124 F HA 0.530 5.061 4.527 0.008 0.000 0.355 124 F C -0.210 175.530 175.800 -0.099 0.000 1.123 124 F CA -0.426 57.579 58.000 0.008 0.000 1.021 124 F CB 0.818 39.891 39.000 0.121 0.000 1.160 124 F HN 0.166 nan 8.300 nan 0.000 0.451 125 F N 2.263 122.371 119.950 0.263 0.000 2.440 125 F HA 0.443 4.974 4.527 0.007 0.000 0.328 125 F C 0.451 176.369 175.800 0.197 0.000 1.070 125 F CA -0.762 57.355 58.000 0.195 0.000 1.011 125 F CB 1.096 40.180 39.000 0.140 0.000 1.226 125 F HN 0.463 nan 8.300 nan 0.000 0.491 126 N N -0.008 118.896 118.700 0.339 0.000 2.776 126 N HA 0.424 5.170 4.740 0.009 0.000 0.319 126 N C 0.578 176.217 175.510 0.215 0.000 1.316 126 N CA -0.252 52.932 53.050 0.222 0.000 0.890 126 N CB -0.072 38.502 38.487 0.145 0.000 1.165 126 N HN 0.424 nan 8.380 nan 0.000 0.596 127 K N -0.605 119.881 120.400 0.144 0.000 2.148 127 K HA -0.023 4.302 4.320 0.009 0.000 0.204 127 K C 1.525 178.181 176.600 0.093 0.000 1.050 127 K CA 1.609 57.966 56.287 0.118 0.000 0.942 127 K CB -1.077 31.470 32.500 0.078 0.000 0.724 127 K HN 0.682 nan 8.250 nan 0.000 0.446 128 E N -1.097 119.160 120.200 0.096 0.000 2.482 128 E HA 0.196 4.552 4.350 0.009 0.000 0.196 128 E C 1.158 177.811 176.600 0.087 0.000 1.047 128 E CA 0.720 57.167 56.400 0.079 0.000 0.869 128 E CB 0.100 29.846 29.700 0.076 0.000 0.836 128 E HN 0.694 nan 8.360 nan 0.000 0.520 129 G N -0.216 108.660 108.800 0.126 0.000 2.132 129 G HA2 -0.252 3.713 3.960 0.009 0.000 0.234 129 G HA3 -0.252 3.713 3.960 0.009 0.000 0.234 129 G C 0.297 175.387 174.900 0.316 0.000 0.989 129 G CA 0.328 45.512 45.100 0.141 0.000 0.676 129 G HN 0.231 nan 8.290 nan 0.000 0.522 130 S N -0.446 115.429 115.700 0.291 0.000 2.638 130 S HA 0.837 5.312 4.470 0.009 0.000 0.298 130 S C 0.515 175.197 174.600 0.136 0.000 1.111 130 S CA 0.141 58.471 58.200 0.218 0.000 1.027 130 S CB 1.782 65.061 63.200 0.132 0.000 1.064 130 S HN 1.543 nan 8.310 nan 0.000 0.525 131 A N 2.241 125.038 122.820 -0.038 0.000 2.328 131 A HA 0.434 4.759 4.320 0.009 0.000 0.284 131 A C 0.976 178.562 177.584 0.004 0.000 1.160 131 A CA -0.527 51.395 52.037 -0.191 0.000 0.818 131 A CB -0.120 18.732 19.000 -0.245 0.000 1.087 131 A HN 0.952 nan 8.150 nan 0.000 0.504 132 M N 1.401 121.032 119.600 0.052 0.000 2.501 132 M HA 0.443 4.928 4.480 0.009 0.000 0.261 132 M C -0.270 176.097 176.300 0.112 0.000 1.129 132 M CA 0.656 56.012 55.300 0.093 0.000 1.126 132 M CB -0.112 32.545 32.600 0.096 0.000 1.359 132 M HN 0.426 nan 8.290 nan 0.000 0.471 133 L N 0.486 121.789 121.223 0.134 0.000 2.582 133 L HA 0.580 4.926 4.340 0.009 0.000 0.257 133 L C -1.799 175.218 176.870 0.246 0.000 0.974 133 L CA -0.400 54.547 54.840 0.178 0.000 0.851 133 L CB 2.450 44.568 42.059 0.098 0.000 1.424 133 L HN 0.059 nan 8.230 nan 0.000 0.412 134 K N 3.964 124.506 120.400 0.237 0.000 2.464 134 K HA 0.693 5.018 4.320 0.009 0.000 0.253 134 K C -1.671 175.025 176.600 0.160 0.000 0.933 134 K CA -0.833 55.542 56.287 0.146 0.000 0.801 134 K CB 2.626 35.184 32.500 0.098 0.000 1.271 134 K HN 0.298 nan 8.250 nan 0.000 0.430 135 I N 2.783 123.353 120.570 0.001 0.000 2.436 135 I HA 0.434 4.609 4.170 0.009 0.000 0.289 135 I C -0.692 175.344 176.117 -0.135 0.000 1.010 135 I CA -0.791 60.533 61.300 0.041 0.000 1.098 135 I CB 0.702 38.701 38.000 -0.001 0.000 1.266 135 I HN 0.469 nan 8.210 nan 0.000 0.434 136 F N 5.021 125.022 119.950 0.085 0.000 2.508 136 F HA 0.515 5.046 4.527 0.008 0.000 0.325 136 F C 0.169 176.017 175.800 0.080 0.000 1.090 136 F CA -1.027 57.016 58.000 0.071 0.000 0.945 136 F CB 1.422 40.449 39.000 0.045 0.000 1.156 136 F HN 0.115 nan 8.300 nan 0.000 0.463 137 L N 2.107 123.466 121.223 0.227 0.000 2.456 137 L HA 0.373 4.719 4.340 0.009 0.000 0.272 137 L C 0.902 177.857 176.870 0.142 0.000 1.189 137 L CA 0.311 55.253 54.840 0.170 0.000 0.846 137 L CB 0.167 42.253 42.059 0.044 0.000 1.111 137 L HN 0.755 nan 8.230 nan 0.000 0.475 138 G N 3.058 111.930 108.800 0.120 0.000 2.572 138 G HA2 0.499 4.464 3.960 0.009 0.000 0.261 138 G HA3 0.499 4.464 3.960 0.009 0.000 0.261 138 G C -0.315 174.613 174.900 0.046 0.000 1.197 138 G CA -0.609 44.539 45.100 0.080 0.000 0.870 138 G HN 0.582 nan 8.290 nan 0.000 0.548 139 R N -0.178 120.339 120.500 0.029 0.000 2.803 139 R HA 0.357 4.703 4.340 0.009 0.000 0.276 139 R C -0.925 175.385 176.300 0.017 0.000 0.978 139 R CA -0.874 55.237 56.100 0.018 0.000 0.939 139 R CB 1.634 31.938 30.300 0.006 0.000 1.179 139 R HN 0.720 nan 8.270 nan 0.000 0.472 140 D N -0.086 120.331 120.400 0.028 0.000 2.344 140 D HA 0.012 4.658 4.640 0.009 0.000 0.244 140 D C 0.170 176.465 176.300 -0.008 0.000 1.134 140 D CA -0.463 53.550 54.000 0.022 0.000 0.930 140 D CB 0.628 41.475 40.800 0.079 0.000 1.175 140 D HN 0.337 nan 8.370 nan 0.000 0.437 141 D N -0.303 120.049 120.400 -0.079 0.000 2.172 141 D HA -0.223 4.423 4.640 0.009 0.000 0.196 141 D C 1.615 177.858 176.300 -0.096 0.000 0.999 141 D CA 1.285 55.217 54.000 -0.114 0.000 0.856 141 D CB -0.144 40.549 40.800 -0.178 0.000 0.934 141 D HN 0.490 nan 8.370 nan 0.000 0.453 142 H N 0.037 119.100 119.070 -0.012 0.000 2.340 142 H HA -0.101 4.460 4.556 0.009 0.000 0.294 142 H C 2.018 177.335 175.328 -0.018 0.000 1.056 142 H CA 1.956 57.996 56.048 -0.014 0.000 1.185 142 H CB 0.236 29.990 29.762 -0.013 0.000 1.379 142 H HN 0.112 nan 8.280 nan 0.000 0.540 143 R N -1.534 119.047 120.500 0.134 0.000 1.653 143 R HA 0.005 4.351 4.340 0.009 0.000 0.040 143 R C -0.484 175.833 176.300 0.028 0.000 0.794 143 R CA 0.102 56.231 56.100 0.049 0.000 3.152 143 R CB 0.034 30.352 30.300 0.032 0.000 0.856 143 R HN 0.088 nan 8.270 nan 0.000 0.557 144 Q N 1.174 120.998 119.800 0.041 0.000 2.317 144 Q HA 0.311 4.656 4.340 0.009 0.000 0.229 144 Q C 0.038 176.046 176.000 0.014 0.000 0.984 144 Q CA -0.395 55.417 55.803 0.015 0.000 0.911 144 Q CB 0.691 29.431 28.738 0.002 0.000 1.217 144 Q HN 0.253 nan 8.270 nan 0.000 0.501 145 L N 1.145 122.366 121.223 -0.004 0.000 2.506 145 L HA 0.003 4.349 4.340 0.009 0.000 0.281 145 L C 0.408 177.272 176.870 -0.010 0.000 1.228 145 L CA -0.128 54.705 54.840 -0.012 0.000 0.850 145 L CB -0.114 41.920 42.059 -0.043 0.000 1.110 145 L HN 0.351 nan 8.230 nan 0.000 0.496 146 L N 2.599 123.817 121.223 -0.007 0.000 2.500 146 L HA -0.032 4.313 4.340 0.009 0.000 0.272 146 L C 1.607 178.456 176.870 -0.036 0.000 1.149 146 L CA -0.077 54.758 54.840 -0.007 0.000 0.897 146 L CB 0.954 43.014 42.059 0.001 0.000 1.178 146 L HN 0.877 nan 8.230 nan 0.000 0.473 147 S N 1.652 117.337 115.700 -0.026 0.000 2.370 147 S HA -0.232 4.244 4.470 0.009 0.000 0.226 147 S C 1.448 176.013 174.600 -0.059 0.000 1.033 147 S CA 1.352 59.530 58.200 -0.037 0.000 1.011 147 S CB -0.209 62.977 63.200 -0.024 0.000 0.852 147 S HN 0.756 nan 8.310 nan 0.000 0.457 148 E N 1.910 122.074 120.200 -0.059 0.000 2.085 148 E HA -0.134 4.222 4.350 0.009 0.000 0.194 148 E C 2.327 178.820 176.600 -0.178 0.000 0.994 148 E CA 1.548 57.897 56.400 -0.085 0.000 0.801 148 E CB -0.571 29.098 29.700 -0.053 0.000 0.743 148 E HN 0.698 nan 8.360 nan 0.000 0.453 149 Q N 0.231 119.914 119.800 -0.195 0.000 2.079 149 Q HA -0.094 4.252 4.340 0.009 0.000 0.200 149 Q C 2.304 178.044 176.000 -0.433 0.000 0.974 149 Q CA 1.356 56.928 55.803 -0.385 0.000 0.840 149 Q CB -0.064 28.565 28.738 -0.182 0.000 0.898 149 Q HN 0.173 nan 8.270 nan 0.000 0.430 150 V N 1.114 120.897 119.914 -0.218 0.000 2.407 150 V HA -0.277 3.848 4.120 0.009 0.000 0.248 150 V C 2.442 178.532 176.094 -0.007 0.000 1.055 150 V CA 2.037 64.262 62.300 -0.124 0.000 1.049 150 V CB -0.728 31.063 31.823 -0.052 0.000 0.662 150 V HN 0.477 nan 8.190 nan 0.000 0.455 151 S N 1.064 116.731 115.700 -0.056 0.000 2.368 151 S HA -0.125 4.351 4.470 0.009 0.000 0.224 151 S C 2.157 176.711 174.600 -0.076 0.000 1.029 151 S CA 1.219 59.415 58.200 -0.007 0.000 0.988 151 S CB -0.610 62.571 63.200 -0.033 0.000 0.838 151 S HN 0.562 nan 8.310 nan 0.000 0.462 152 A N 1.512 124.171 122.820 -0.268 0.000 1.908 152 A HA -0.000 4.325 4.320 0.009 0.000 0.218 152 A C 1.980 179.332 177.584 -0.386 0.000 1.181 152 A CA 1.617 53.408 52.037 -0.410 0.000 0.627 152 A CB -1.205 17.264 19.000 -0.885 0.000 0.818 152 A HN 0.586 nan 8.150 nan 0.000 0.445 153 F N 0.306 119.816 119.950 -0.733 0.000 2.069 153 F HA -0.247 4.286 4.527 0.008 0.000 0.298 153 F C 2.250 177.861 175.800 -0.315 0.000 1.113 153 F CA 2.517 60.229 58.000 -0.480 0.000 1.214 153 F CB -0.532 38.172 39.000 -0.494 0.000 0.978 153 F HN 0.405 nan 8.300 nan 0.000 0.474 154 H N -1.031 118.129 119.070 0.151 0.000 2.423 154 H HA -0.102 4.460 4.556 0.009 0.000 0.297 154 H C 2.223 177.531 175.328 -0.034 0.000 1.075 154 H CA 1.945 58.030 56.048 0.062 0.000 1.342 154 H CB -0.506 29.316 29.762 0.099 0.000 1.395 154 H HN 0.227 nan 8.280 nan 0.000 0.530 155 T N 0.748 115.324 114.554 0.038 0.000 2.746 155 T HA -0.142 4.213 4.350 0.009 0.000 0.267 155 T C 1.993 176.688 174.700 -0.009 0.000 1.039 155 T CA 1.243 63.353 62.100 0.016 0.000 1.142 155 T CB -0.278 68.595 68.868 0.009 0.000 0.866 155 T HN 0.152 nan 8.240 nan 0.000 0.444 156 L N 1.434 122.636 121.223 -0.036 0.000 2.044 156 L HA 0.213 4.558 4.340 0.009 0.000 0.205 156 L C 2.609 179.403 176.870 -0.126 0.000 1.075 156 L CA 1.847 56.665 54.840 -0.038 0.000 0.747 156 L CB -1.087 40.998 42.059 0.044 0.000 0.903 156 L HN 0.185 nan 8.230 nan 0.000 0.435 157 A N -0.154 122.517 122.820 -0.248 0.000 1.908 157 A HA -0.152 4.173 4.320 0.009 0.000 0.218 157 A C 2.455 179.984 177.584 -0.091 0.000 1.181 157 A CA 2.090 53.987 52.037 -0.233 0.000 0.627 157 A CB -1.258 17.553 19.000 -0.315 0.000 0.818 157 A HN 0.623 nan 8.150 nan 0.000 0.445 158 A N -0.909 121.886 122.820 -0.041 0.000 1.855 158 A HA -0.100 4.226 4.320 0.009 0.000 0.215 158 A C 2.492 180.067 177.584 -0.016 0.000 1.191 158 A CA 2.168 54.200 52.037 -0.007 0.000 0.613 158 A CB -1.151 17.859 19.000 0.017 0.000 0.829 158 A HN 0.625 nan 8.150 nan 0.000 0.442 159 S N -0.507 115.183 115.700 -0.017 0.000 2.387 159 S HA -0.151 4.324 4.470 0.009 0.000 0.230 159 S C 1.910 176.499 174.600 -0.019 0.000 1.035 159 S CA 1.641 59.835 58.200 -0.011 0.000 1.014 159 S CB -0.537 62.663 63.200 -0.001 0.000 0.836 159 S HN 0.464 nan 8.310 nan 0.000 0.466 160 L N 0.785 121.986 121.223 -0.038 0.000 2.093 160 L HA -0.036 4.310 4.340 0.009 0.000 0.208 160 L C 3.076 179.927 176.870 -0.031 0.000 1.085 160 L CA 1.668 56.483 54.840 -0.041 0.000 0.755 160 L CB -0.586 41.432 42.059 -0.069 0.000 0.904 160 L HN 0.436 nan 8.230 nan 0.000 0.435 161 K N 0.623 121.006 120.400 -0.029 0.000 2.243 161 K HA 0.121 4.446 4.320 0.009 0.000 0.201 161 K C 1.237 177.830 176.600 -0.012 0.000 1.051 161 K CA 1.039 57.315 56.287 -0.020 0.000 0.970 161 K CB -1.220 31.271 32.500 -0.016 0.000 0.755 161 K HN 0.447 nan 8.250 nan 0.000 0.465 162 E N 0.000 120.194 120.200 -0.010 0.000 2.725 162 E HA 0.000 4.355 4.350 0.009 0.000 0.291 162 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 162 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440