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 1xve_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.021 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 3 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 4 L N 2.756 123.961 121.223 -0.030 0.000 3.510 4 L HA 0.408 4.747 4.340 -0.000 0.000 0.324 4 L C 0.231 177.067 176.870 -0.057 0.000 1.307 4 L CA 0.214 55.033 54.840 -0.035 0.000 1.011 4 L CB 0.866 42.911 42.059 -0.023 0.000 1.422 4 L HN 0.678 nan 8.230 nan 0.000 0.617 5 G N -0.177 108.581 108.800 -0.070 0.000 2.750 5 G HA2 0.184 4.144 3.960 -0.000 0.000 0.250 5 G HA3 0.184 4.144 3.960 -0.000 0.000 0.250 5 G C 0.991 175.802 174.900 -0.148 0.000 1.230 5 G CA -0.016 45.026 45.100 -0.096 0.000 0.883 5 G HN 0.250 nan 8.290 nan 0.000 0.573 6 I N -0.549 119.894 120.570 -0.212 0.000 2.235 6 I HA -0.039 4.131 4.170 -0.000 0.000 0.241 6 I C 1.934 177.793 176.117 -0.430 0.000 1.085 6 I CA 0.766 61.860 61.300 -0.344 0.000 1.378 6 I CB -0.132 37.575 38.000 -0.488 0.000 1.076 6 I HN 0.442 nan 8.210 nan 0.000 0.415 7 H N -0.992 117.977 119.070 -0.169 0.000 2.575 7 H HA 0.323 4.879 4.556 -0.000 0.000 0.267 7 H C 0.218 175.340 175.328 -0.343 0.000 0.966 7 H CA 0.255 56.152 56.048 -0.253 0.000 1.165 7 H CB 0.785 30.456 29.762 -0.151 0.000 1.433 7 H HN 0.079 nan 8.280 nan 0.000 0.544 8 S N 0.989 116.584 115.700 -0.176 0.000 2.649 8 S HA 0.414 4.884 4.470 -0.000 0.000 0.274 8 S C -1.147 173.366 174.600 -0.144 0.000 1.176 8 S CA -0.819 57.268 58.200 -0.188 0.000 0.988 8 S CB 0.630 63.772 63.200 -0.097 0.000 1.071 8 S HN 0.673 nan 8.310 nan 0.000 0.478 9 N N 2.131 120.742 118.700 -0.148 0.000 3.106 9 N HA 0.431 5.171 4.740 -0.000 0.000 0.253 9 N C -0.266 175.216 175.510 -0.046 0.000 1.506 9 N CA -0.758 52.241 53.050 -0.084 0.000 0.876 9 N CB 0.030 38.468 38.487 -0.082 0.000 1.452 9 N HN 0.190 nan 8.380 nan 0.000 0.542 10 D N -0.382 120.010 120.400 -0.013 0.000 2.117 10 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 10 D C 1.115 177.449 176.300 0.056 0.000 0.987 10 D CA 1.845 55.855 54.000 0.016 0.000 0.829 10 D CB -0.436 40.373 40.800 0.016 0.000 0.961 10 D HN 0.647 nan 8.370 nan 0.000 0.460 11 T N 1.239 115.840 114.554 0.078 0.000 2.684 11 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 11 T C 2.030 176.893 174.700 0.273 0.000 1.036 11 T CA 0.996 63.205 62.100 0.181 0.000 1.148 11 T CB -0.072 68.900 68.868 0.172 0.000 0.863 11 T HN 0.165 nan 8.240 nan 0.000 0.436 12 R N 0.939 121.521 120.500 0.136 0.000 2.081 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 12 R C 2.244 178.683 176.300 0.233 0.000 1.131 12 R CA 1.502 57.694 56.100 0.152 0.000 0.960 12 R CB -0.351 29.765 30.300 -0.306 0.000 0.856 12 R HN 0.400 nan 8.270 nan 0.000 0.436 13 D N 0.613 121.081 120.400 0.114 0.000 2.117 13 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 13 D C 1.851 178.221 176.300 0.117 0.000 0.987 13 D CA 1.472 55.537 54.000 0.108 0.000 0.829 13 D CB -0.227 40.601 40.800 0.048 0.000 0.961 13 D HN 0.230 nan 8.370 nan 0.000 0.460 14 A N 0.235 123.115 122.820 0.099 0.000 1.902 14 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 14 A C 2.144 179.715 177.584 -0.022 0.000 1.181 14 A CA 1.183 53.224 52.037 0.006 0.000 0.623 14 A CB -1.200 17.773 19.000 -0.045 0.000 0.818 14 A HN 0.279 nan 8.150 nan 0.000 0.443 15 W N -0.327 121.019 121.300 0.078 0.000 2.402 15 W HA -0.070 4.590 4.660 -0.000 0.000 0.286 15 W C 2.266 178.818 176.519 0.055 0.000 1.221 15 W CA 1.281 58.668 57.345 0.070 0.000 1.257 15 W CB -0.374 29.140 29.460 0.089 0.000 1.120 15 W HN 0.129 nan 8.180 nan 0.000 0.551 16 V N 0.959 121.060 119.914 0.312 0.000 2.332 16 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 16 V C 2.066 178.224 176.094 0.108 0.000 1.055 16 V CA 2.026 64.451 62.300 0.209 0.000 1.038 16 V CB -0.864 31.095 31.823 0.227 0.000 0.651 16 V HN 0.227 nan 8.190 nan 0.000 0.450 17 N N 0.102 118.845 118.700 0.072 0.000 2.142 17 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 17 N C 1.881 177.385 175.510 -0.010 0.000 1.023 17 N CA 1.337 54.399 53.050 0.019 0.000 0.852 17 N CB -0.290 38.195 38.487 -0.004 0.000 0.998 17 N HN 0.500 nan 8.380 nan 0.000 0.424 18 K N 1.082 121.457 120.400 -0.042 0.000 2.057 18 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 18 K C 2.024 178.621 176.600 -0.005 0.000 1.049 18 K CA 0.828 57.065 56.287 -0.084 0.000 0.931 18 K CB -0.084 32.266 32.500 -0.249 0.000 0.714 18 K HN 0.087 nan 8.250 nan 0.000 0.440 19 I N 0.752 121.353 120.570 0.052 0.000 2.361 19 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 19 I C 2.265 178.388 176.117 0.010 0.000 1.133 19 I CA 0.971 62.297 61.300 0.043 0.000 1.413 19 I CB -0.267 37.759 38.000 0.044 0.000 1.073 19 I HN 0.216 nan 8.210 nan 0.000 0.424 20 A N -0.241 122.584 122.820 0.009 0.000 2.066 20 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 20 A C 1.766 179.347 177.584 -0.005 0.000 1.157 20 A CA 0.973 53.010 52.037 -0.000 0.000 0.670 20 A CB -0.157 18.846 19.000 0.005 0.000 0.804 20 A HN 0.329 nan 8.150 nan 0.000 0.453 21 Q N -0.324 119.473 119.800 -0.006 0.000 2.225 21 Q HA 0.376 4.716 4.340 -0.000 0.000 0.222 21 Q C -0.832 175.165 176.000 -0.005 0.000 0.887 21 Q CA 0.344 56.141 55.803 -0.009 0.000 0.958 21 Q CB -0.176 28.553 28.738 -0.016 0.000 1.058 21 Q HN 0.575 nan 8.270 nan 0.000 0.459 22 L N 0.777 121.998 121.223 -0.004 0.000 2.349 22 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 22 L C 0.382 177.246 176.870 -0.010 0.000 0.996 22 L CA -0.248 54.591 54.840 -0.003 0.000 0.825 22 L CB 1.315 43.374 42.059 -0.001 0.000 1.243 22 L HN -0.006 nan 8.230 nan 0.000 0.412 23 N N 1.248 119.944 118.700 -0.007 0.000 2.471 23 N HA 0.161 4.901 4.740 -0.000 0.000 0.270 23 N C -0.889 174.617 175.510 -0.007 0.000 1.490 23 N CA -0.066 52.977 53.050 -0.011 0.000 0.850 23 N CB 1.876 40.358 38.487 -0.008 0.000 1.411 23 N HN 0.441 nan 8.380 nan 0.000 0.488 24 T N 0.707 115.257 114.554 -0.007 0.000 2.971 24 T HA 0.194 4.544 4.350 -0.000 0.000 0.304 24 T C 1.025 175.718 174.700 -0.012 0.000 1.038 24 T CA -0.412 61.688 62.100 0.000 0.000 1.007 24 T CB 2.350 71.228 68.868 0.016 0.000 1.055 24 T HN -0.030 nan 8.240 nan 0.000 0.451 25 L N 3.729 124.937 121.223 -0.025 0.000 2.012 25 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 25 L C 2.330 179.181 176.870 -0.032 0.000 1.073 25 L CA 2.155 56.954 54.840 -0.067 0.000 0.748 25 L CB -0.347 41.645 42.059 -0.112 0.000 0.891 25 L HN 0.855 nan 8.230 nan 0.000 0.431 26 E N -0.655 119.564 120.200 0.031 0.000 2.118 26 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 26 E C 2.247 178.904 176.600 0.095 0.000 0.992 26 E CA 1.548 58.002 56.400 0.091 0.000 0.804 26 E CB -0.079 29.686 29.700 0.110 0.000 0.741 26 E HN 0.529 nan 8.360 nan 0.000 0.458 27 K N -0.255 120.180 120.400 0.059 0.000 2.031 27 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 27 K C 2.061 178.694 176.600 0.055 0.000 1.049 27 K CA 1.038 57.361 56.287 0.059 0.000 0.939 27 K CB -0.149 32.374 32.500 0.040 0.000 0.717 27 K HN 0.153 nan 8.250 nan 0.000 0.438 28 A N 0.946 123.777 122.820 0.019 0.000 1.933 28 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 28 A C 2.265 179.841 177.584 -0.013 0.000 1.175 28 A CA 1.913 53.948 52.037 -0.003 0.000 0.628 28 A CB -0.738 18.237 19.000 -0.042 0.000 0.814 28 A HN 0.460 nan 8.150 nan 0.000 0.444 29 A N -0.348 122.447 122.820 -0.042 0.000 1.898 29 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 29 A C 1.976 179.644 177.584 0.140 0.000 1.181 29 A CA 2.036 54.000 52.037 -0.122 0.000 0.620 29 A CB -0.451 18.307 19.000 -0.404 0.000 0.819 29 A HN 0.503 nan 8.150 nan 0.000 0.442 30 E N -0.121 120.246 120.200 0.278 0.000 2.110 30 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 30 E C 1.931 178.646 176.600 0.191 0.000 0.988 30 E CA 1.742 58.319 56.400 0.294 0.000 0.804 30 E CB -0.402 29.413 29.700 0.192 0.000 0.745 30 E HN 0.591 nan 8.360 nan 0.000 0.458 31 M N -0.594 119.098 119.600 0.154 0.000 2.229 31 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 31 M C 1.819 178.237 176.300 0.195 0.000 1.063 31 M CA 1.018 56.424 55.300 0.176 0.000 1.114 31 M CB -0.021 32.678 32.600 0.163 0.000 1.387 31 M HN 0.327 nan 8.290 nan 0.000 0.420 32 L N 0.679 121.975 121.223 0.122 0.000 2.056 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 32 L C 2.226 179.183 176.870 0.146 0.000 1.078 32 L CA 1.971 56.865 54.840 0.091 0.000 0.749 32 L CB -0.867 41.180 42.059 -0.021 0.000 0.901 32 L HN 0.300 nan 8.230 nan 0.000 0.433 33 K N -1.058 119.436 120.400 0.157 0.000 2.057 33 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 33 K C 2.237 178.893 176.600 0.094 0.000 1.049 33 K CA 1.643 58.009 56.287 0.131 0.000 0.931 33 K CB -0.109 32.516 32.500 0.208 0.000 0.714 33 K HN 0.365 nan 8.250 nan 0.000 0.440 34 Q N 0.242 120.115 119.800 0.122 0.000 2.050 34 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 34 Q C 1.790 177.851 176.000 0.101 0.000 0.980 34 Q CA 1.804 57.662 55.803 0.091 0.000 0.840 34 Q CB -0.527 28.285 28.738 0.122 0.000 0.898 34 Q HN 0.381 nan 8.270 nan 0.000 0.424 35 F N 0.683 120.668 119.950 0.058 0.000 2.120 35 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 35 F C 2.023 177.826 175.800 0.005 0.000 1.095 35 F CA 1.892 59.941 58.000 0.083 0.000 1.249 35 F CB -0.069 38.961 39.000 0.050 0.000 0.995 35 F HN 0.048 nan 8.300 nan 0.000 0.480 36 R N -0.874 119.696 120.500 0.116 0.000 2.092 36 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 36 R C 2.118 178.344 176.300 -0.123 0.000 1.119 36 R CA 1.595 57.695 56.100 0.001 0.000 0.970 36 R CB -0.273 30.061 30.300 0.056 0.000 0.864 36 R HN 0.288 nan 8.270 nan 0.000 0.440 37 M N 0.370 119.903 119.600 -0.111 0.000 2.200 37 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 37 M C 1.118 177.272 176.300 -0.244 0.000 1.066 37 M CA 1.460 56.685 55.300 -0.125 0.000 1.127 37 M CB -0.537 32.015 32.600 -0.081 0.000 1.379 37 M HN -0.012 nan 8.290 nan 0.000 0.420 38 D N -0.725 119.437 120.400 -0.396 0.000 2.194 38 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 38 D C 1.584 177.254 176.300 -1.049 0.000 0.964 38 D CA 1.111 54.684 54.000 -0.711 0.000 0.846 38 D CB 0.091 40.357 40.800 -0.890 0.000 0.962 38 D HN 0.447 nan 8.370 nan 0.000 0.490 39 H N -1.442 117.286 119.070 -0.570 0.000 3.233 39 H HA 0.187 4.743 4.556 -0.000 0.000 0.263 39 H C 0.477 175.256 175.328 -0.914 0.000 1.168 39 H CA 0.191 55.787 56.048 -0.753 0.000 1.159 39 H CB 0.732 29.890 29.762 -1.007 0.000 1.593 39 H HN 0.077 nan 8.280 nan 0.000 0.580 40 T N -0.393 113.830 114.554 -0.552 0.000 2.942 40 T HA 0.481 4.831 4.350 -0.000 0.000 0.289 40 T C 0.201 174.697 174.700 -0.339 0.000 1.044 40 T CA 0.059 61.848 62.100 -0.519 0.000 1.023 40 T CB 2.924 71.693 68.868 -0.165 0.000 1.123 40 T HN 0.412 nan 8.240 nan 0.000 0.512 41 T N -0.912 113.488 114.554 -0.257 0.000 0.541 41 T HA -0.077 4.273 4.350 -0.000 0.000 0.774 41 T C -2.163 172.390 174.700 -0.245 0.000 0.992 41 T CA 0.003 61.972 62.100 -0.220 0.000 4.077 41 T CB -1.990 66.742 68.868 -0.228 0.000 2.303 41 T HN 0.643 nan 8.240 nan 0.000 0.398 42 P HA 0.199 nan 4.420 nan 0.000 0.247 42 P C 0.597 177.983 177.300 0.144 0.000 1.225 42 P CA 0.411 63.484 63.100 -0.045 0.000 0.768 42 P CB -0.313 31.365 31.700 -0.038 0.000 1.020 43 F N 0.519 120.461 119.950 -0.014 0.000 2.668 43 F HA 0.212 4.739 4.527 -0.000 0.000 0.301 43 F C 1.485 177.229 175.800 -0.093 0.000 1.106 43 F CA -1.561 56.428 58.000 -0.017 0.000 1.289 43 F CB -0.555 38.444 39.000 -0.002 0.000 1.006 43 F HN -0.101 nan 8.300 nan 0.000 0.535 44 R N 0.136 120.605 120.500 -0.053 0.000 2.679 44 R HA 0.029 4.369 4.340 -0.000 0.000 0.268 44 R C 0.438 176.647 176.300 -0.151 0.000 1.044 44 R CA 0.158 56.123 56.100 -0.226 0.000 1.105 44 R CB 0.128 30.128 30.300 -0.500 0.000 0.989 44 R HN 0.265 nan 8.270 nan 0.000 0.447 45 N N -0.297 118.293 118.700 -0.184 0.000 2.381 45 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 45 N C 0.064 175.525 175.510 -0.083 0.000 1.025 45 N CA 1.125 54.104 53.050 -0.118 0.000 0.888 45 N CB 0.142 38.539 38.487 -0.150 0.000 0.965 45 N HN 0.655 nan 8.380 nan 0.000 0.438 46 S N -1.387 114.230 115.700 -0.139 0.000 2.537 46 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 46 S C -1.367 173.199 174.600 -0.058 0.000 1.142 46 S CA -0.708 57.481 58.200 -0.019 0.000 0.870 46 S CB 0.577 63.785 63.200 0.014 0.000 1.112 46 S HN 0.120 nan 8.310 nan 0.000 0.466 47 Y N 2.264 122.572 120.300 0.012 0.000 2.625 47 Y HA 0.237 4.787 4.550 -0.000 0.000 0.285 47 Y C 1.908 177.836 175.900 0.046 0.000 1.168 47 Y CA 0.012 58.121 58.100 0.016 0.000 1.250 47 Y CB 0.294 38.762 38.460 0.013 0.000 1.130 47 Y HN 0.847 nan 8.280 nan 0.000 0.526 48 E N -0.262 120.033 120.200 0.159 0.000 2.150 48 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 48 E C 0.866 177.524 176.600 0.097 0.000 0.985 48 E CA 1.244 57.724 56.400 0.133 0.000 0.814 48 E CB -0.219 29.564 29.700 0.138 0.000 0.752 48 E HN 0.461 nan 8.360 nan 0.000 0.466 49 L N 1.323 122.571 121.223 0.041 0.000 2.872 49 L HA 0.157 4.497 4.340 -0.000 0.000 0.245 49 L C 1.184 178.131 176.870 0.128 0.000 1.211 49 L CA -0.270 54.571 54.840 0.001 0.000 1.013 49 L CB 0.161 42.064 42.059 -0.259 0.000 1.326 49 L HN 0.019 nan 8.230 nan 0.000 0.525 50 D N 1.306 121.808 120.400 0.171 0.000 2.172 50 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 50 D C 1.663 178.117 176.300 0.257 0.000 0.999 50 D CA 1.589 55.764 54.000 0.291 0.000 0.856 50 D CB 0.293 41.268 40.800 0.293 0.000 0.934 50 D HN 0.191 nan 8.370 nan 0.000 0.453 51 N N -0.270 118.513 118.700 0.138 0.000 2.463 51 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 51 N C 0.264 175.787 175.510 0.021 0.000 1.078 51 N CA 0.645 53.731 53.050 0.060 0.000 0.902 51 N CB 0.386 38.888 38.487 0.025 0.000 0.970 51 N HN 0.376 nan 8.380 nan 0.000 0.451 52 D N -1.431 119.004 120.400 0.057 0.000 2.510 52 D HA -0.012 4.628 4.640 -0.000 0.000 0.234 52 D C 1.468 177.825 176.300 0.095 0.000 1.178 52 D CA -0.143 53.888 54.000 0.051 0.000 0.816 52 D CB 0.184 41.011 40.800 0.044 0.000 1.143 52 D HN 0.280 nan 8.370 nan 0.000 0.526 53 Y N 1.811 122.127 120.300 0.026 0.000 2.114 53 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 53 Y C 2.045 178.032 175.900 0.144 0.000 1.165 53 Y CA 1.149 59.294 58.100 0.075 0.000 1.148 53 Y CB -0.971 37.450 38.460 -0.064 0.000 0.972 53 Y HN -0.152 nan 8.280 nan 0.000 0.504 54 L N -1.095 119.715 121.223 -0.689 0.000 1.990 54 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 54 L C 2.557 179.365 176.870 -0.104 0.000 1.072 54 L CA 2.277 56.838 54.840 -0.465 0.000 0.755 54 L CB -0.875 40.889 42.059 -0.491 0.000 0.889 54 L HN 0.524 nan 8.230 nan 0.000 0.432 55 W N 0.573 121.761 121.300 -0.187 0.000 2.381 55 W HA -0.142 4.518 4.660 -0.000 0.000 0.301 55 W C 2.342 178.779 176.519 -0.136 0.000 1.205 55 W CA 1.287 58.561 57.345 -0.119 0.000 1.285 55 W CB -0.020 29.396 29.460 -0.074 0.000 1.133 55 W HN -0.024 nan 8.180 nan 0.000 0.521 56 I N 0.475 121.127 120.570 0.138 0.000 2.226 56 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 56 I C 2.487 178.307 176.117 -0.494 0.000 1.100 56 I CA 2.007 63.211 61.300 -0.160 0.000 1.374 56 I CB -0.736 37.078 38.000 -0.311 0.000 1.057 56 I HN 0.116 nan 8.210 nan 0.000 0.413 57 E N 1.558 121.553 120.200 -0.341 0.000 2.085 57 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 57 E C 2.260 178.680 176.600 -0.300 0.000 0.994 57 E CA 1.451 57.661 56.400 -0.317 0.000 0.801 57 E CB -0.053 29.709 29.700 0.104 0.000 0.743 57 E HN 0.472 nan 8.360 nan 0.000 0.453 58 A N 1.333 123.974 122.820 -0.298 0.000 1.940 58 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 58 A C 2.108 179.462 177.584 -0.384 0.000 1.176 58 A CA 1.474 53.321 52.037 -0.318 0.000 0.631 58 A CB -0.358 18.429 19.000 -0.354 0.000 0.814 58 A HN 0.080 nan 8.150 nan 0.000 0.446 59 K N -0.798 119.291 120.400 -0.518 0.000 2.097 59 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 59 K C 1.854 178.273 176.600 -0.301 0.000 1.050 59 K CA 0.996 57.002 56.287 -0.467 0.000 0.938 59 K CB -0.704 31.447 32.500 -0.581 0.000 0.718 59 K HN 0.436 nan 8.250 nan 0.000 0.442 60 L N 1.976 123.008 121.223 -0.318 0.000 2.056 60 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 60 L C 1.902 178.652 176.870 -0.199 0.000 1.078 60 L CA 1.702 56.395 54.840 -0.246 0.000 0.749 60 L CB -0.437 41.412 42.059 -0.349 0.000 0.901 60 L HN 0.166 nan 8.230 nan 0.000 0.433 61 E N -0.514 119.557 120.200 -0.214 0.000 2.058 61 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 61 E C 2.004 178.507 176.600 -0.161 0.000 0.997 61 E CA 1.586 57.879 56.400 -0.179 0.000 0.801 61 E CB -0.127 29.468 29.700 -0.175 0.000 0.746 61 E HN 0.579 nan 8.360 nan 0.000 0.450 62 E N 0.511 120.607 120.200 -0.173 0.000 2.130 62 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 62 E C 1.983 178.512 176.600 -0.119 0.000 0.998 62 E CA 1.109 57.423 56.400 -0.144 0.000 0.806 62 E CB -0.001 29.601 29.700 -0.164 0.000 0.738 62 E HN -0.060 nan 8.360 nan 0.000 0.459 63 K N 0.552 120.879 120.400 -0.122 0.000 2.103 63 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 63 K C 1.831 178.370 176.600 -0.102 0.000 1.052 63 K CA 0.630 56.859 56.287 -0.097 0.000 0.945 63 K CB -0.109 32.341 32.500 -0.083 0.000 0.722 63 K HN -0.050 nan 8.250 nan 0.000 0.443 64 V N 0.748 120.588 119.914 -0.123 0.000 2.515 64 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 64 V C 2.220 178.223 176.094 -0.151 0.000 1.058 64 V CA 1.710 63.920 62.300 -0.150 0.000 1.064 64 V CB -0.612 31.105 31.823 -0.178 0.000 0.675 64 V HN 0.409 nan 8.190 nan 0.000 0.461 65 A N -0.083 122.668 122.820 -0.116 0.000 1.854 65 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 65 A C 2.381 179.943 177.584 -0.037 0.000 1.192 65 A CA 1.859 53.860 52.037 -0.061 0.000 0.611 65 A CB -0.701 18.273 19.000 -0.042 0.000 0.832 65 A HN 0.293 nan 8.150 nan 0.000 0.442 66 V N 0.302 120.179 119.914 -0.062 0.000 2.332 66 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 66 V C 2.558 178.609 176.094 -0.072 0.000 1.055 66 V CA 1.976 64.238 62.300 -0.063 0.000 1.038 66 V CB -0.742 31.043 31.823 -0.064 0.000 0.651 66 V HN 0.547 nan 8.190 nan 0.000 0.450 67 L N -0.414 120.756 121.223 -0.088 0.000 2.093 67 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 67 L C 2.540 179.324 176.870 -0.142 0.000 1.085 67 L CA 1.669 56.451 54.840 -0.098 0.000 0.755 67 L CB -0.541 41.458 42.059 -0.099 0.000 0.904 67 L HN 0.300 nan 8.230 nan 0.000 0.435 68 K N 0.502 120.786 120.400 -0.194 0.000 2.097 68 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 68 K C 2.129 178.651 176.600 -0.129 0.000 1.050 68 K CA 1.132 57.206 56.287 -0.356 0.000 0.938 68 K CB -0.024 32.229 32.500 -0.411 0.000 0.718 68 K HN 0.239 nan 8.250 nan 0.000 0.442 69 A N 1.179 123.997 122.820 -0.003 0.000 2.015 69 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 69 A C 1.952 179.488 177.584 -0.080 0.000 1.163 69 A CA 1.140 53.110 52.037 -0.111 0.000 0.646 69 A CB -0.285 18.570 19.000 -0.242 0.000 0.806 69 A HN 0.289 nan 8.150 nan 0.000 0.448 70 R N -1.083 119.385 120.500 -0.054 0.000 2.173 70 R HA 0.154 4.494 4.340 -0.000 0.000 0.208 70 R C 2.321 178.637 176.300 0.028 0.000 1.035 70 R CA 0.862 56.948 56.100 -0.024 0.000 1.004 70 R CB -0.172 30.109 30.300 -0.031 0.000 0.917 70 R HN 0.486 nan 8.270 nan 0.000 0.462 71 A N 0.832 123.675 122.820 0.038 0.000 1.903 71 A HA 0.077 4.397 4.320 -0.000 0.000 0.213 71 A C 0.407 178.209 177.584 0.364 0.000 1.185 71 A CA 0.533 52.654 52.037 0.140 0.000 0.628 71 A CB 0.017 19.068 19.000 0.085 0.000 0.830 71 A HN 0.012 nan 8.150 nan 0.000 0.446 72 F N 1.243 121.238 119.950 0.075 0.000 2.382 72 F HA 0.332 4.859 4.527 -0.000 0.000 0.331 72 F C 0.748 176.597 175.800 0.081 0.000 1.121 72 F CA -2.016 56.043 58.000 0.099 0.000 1.183 72 F CB 0.309 39.415 39.000 0.177 0.000 1.207 72 F HN 0.373 nan 8.300 nan 0.000 0.555 73 N N 0.395 119.221 118.700 0.209 0.000 2.379 73 N HA 0.090 4.830 4.740 -0.000 0.000 0.260 73 N C 0.501 176.109 175.510 0.163 0.000 1.254 73 N CA -0.412 52.714 53.050 0.126 0.000 0.958 73 N CB 0.241 38.766 38.487 0.063 0.000 1.208 73 N HN 0.569 nan 8.380 nan 0.000 0.532 74 E N -0.813 119.454 120.200 0.112 0.000 2.118 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 74 E C 1.491 178.194 176.600 0.172 0.000 0.992 74 E CA 1.229 57.705 56.400 0.126 0.000 0.804 74 E CB -0.157 29.586 29.700 0.072 0.000 0.741 74 E HN 0.387 nan 8.360 nan 0.000 0.458 75 V N 1.872 121.874 119.914 0.147 0.000 2.307 75 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 75 V C 1.714 177.918 176.094 0.182 0.000 1.045 75 V CA 1.873 64.287 62.300 0.191 0.000 1.024 75 V CB -0.358 31.556 31.823 0.152 0.000 0.651 75 V HN 0.184 nan 8.190 nan 0.000 0.449 76 D N -0.696 119.761 120.400 0.096 0.000 2.178 76 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 76 D C 1.865 178.273 176.300 0.181 0.000 0.974 76 D CA 1.097 55.084 54.000 -0.021 0.000 0.841 76 D CB -0.205 40.343 40.800 -0.419 0.000 0.953 76 D HN 0.469 nan 8.370 nan 0.000 0.478 77 F N 1.693 121.759 119.950 0.194 0.000 2.186 77 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 77 F C 2.232 178.074 175.800 0.070 0.000 1.090 77 F CA 1.198 59.333 58.000 0.224 0.000 1.307 77 F CB 0.219 39.303 39.000 0.140 0.000 1.019 77 F HN -0.200 nan 8.300 nan 0.000 0.489 78 R N -1.403 119.123 120.500 0.042 0.000 2.153 78 R HA -0.021 4.319 4.340 -0.000 0.000 0.218 78 R C 0.990 176.998 176.300 -0.486 0.000 1.072 78 R CA 1.126 57.060 56.100 -0.276 0.000 0.990 78 R CB -0.248 29.790 30.300 -0.437 0.000 0.889 78 R HN 0.425 nan 8.270 nan 0.000 0.452 79 H N -0.979 118.178 119.070 0.146 0.000 3.360 79 H HA 0.332 4.888 4.556 -0.000 0.000 0.262 79 H C -0.043 175.241 175.328 -0.072 0.000 1.149 79 H CA -0.096 55.999 56.048 0.078 0.000 1.181 79 H CB 1.122 30.924 29.762 0.066 0.000 1.564 79 H HN -0.053 nan 8.280 nan 0.000 0.565 80 K N 1.641 122.066 120.400 0.042 0.000 2.208 80 K HA 0.303 4.623 4.320 -0.000 0.000 0.247 80 K C 0.274 176.941 176.600 0.113 0.000 0.953 80 K CA -0.492 55.808 56.287 0.023 0.000 0.837 80 K CB 2.267 34.714 32.500 -0.088 0.000 1.131 80 K HN 0.048 nan 8.250 nan 0.000 0.431 81 T N -1.720 112.909 114.554 0.126 0.000 2.788 81 T HA 0.203 4.553 4.350 -0.000 0.000 0.287 81 T C 1.275 176.093 174.700 0.196 0.000 1.007 81 T CA -0.277 61.909 62.100 0.143 0.000 1.005 81 T CB 1.231 70.245 68.868 0.243 0.000 1.012 81 T HN 0.577 nan 8.240 nan 0.000 0.530 82 A N -0.076 122.702 122.820 -0.070 0.000 2.070 82 A HA 0.130 4.450 4.320 -0.000 0.000 0.220 82 A C 1.656 179.169 177.584 -0.120 0.000 1.159 82 A CA 0.777 52.664 52.037 -0.250 0.000 0.656 82 A CB -1.084 17.578 19.000 -0.564 0.000 0.800 82 A HN 0.827 nan 8.150 nan 0.000 0.453 83 F N -0.981 119.066 119.950 0.161 0.000 2.797 83 F HA 0.317 4.844 4.527 -0.000 0.000 0.302 83 F C 1.846 177.739 175.800 0.155 0.000 1.130 83 F CA 0.575 58.657 58.000 0.137 0.000 1.387 83 F CB 0.286 39.342 39.000 0.093 0.000 1.107 83 F HN 0.371 nan 8.300 nan 0.000 0.577 84 G N 0.561 109.557 108.800 0.327 0.000 2.176 84 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.253 84 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.253 84 G C -0.015 174.949 174.900 0.105 0.000 0.979 84 G CA -0.291 44.908 45.100 0.166 0.000 0.641 84 G HN 0.401 nan 8.290 nan 0.000 0.530 85 E N 0.348 120.644 120.200 0.159 0.000 2.349 85 E HA 0.443 4.793 4.350 -0.000 0.000 0.262 85 E C -0.308 176.310 176.600 0.030 0.000 1.088 85 E CA -0.496 55.965 56.400 0.101 0.000 0.899 85 E CB 0.847 30.642 29.700 0.157 0.000 1.044 85 E HN 0.227 nan 8.360 nan 0.000 0.420 86 D N 0.896 121.285 120.400 -0.018 0.000 2.338 86 D HA 0.132 4.772 4.640 -0.000 0.000 0.255 86 D C 0.673 176.884 176.300 -0.148 0.000 1.237 86 D CA 0.144 54.097 54.000 -0.077 0.000 0.883 86 D CB 0.848 41.604 40.800 -0.074 0.000 1.087 86 D HN 0.498 nan 8.370 nan 0.000 0.485 87 A N 5.090 127.770 122.820 -0.234 0.000 1.884 87 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 87 A C 2.017 179.309 177.584 -0.485 0.000 1.197 87 A CA 2.001 53.807 52.037 -0.385 0.000 0.637 87 A CB -0.591 18.047 19.000 -0.604 0.000 0.827 87 A HN 0.700 nan 8.150 nan 0.000 0.450 88 K N -0.349 119.663 120.400 -0.645 0.000 2.063 88 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 88 K C 2.161 178.685 176.600 -0.128 0.000 1.048 88 K CA 1.710 57.809 56.287 -0.313 0.000 0.928 88 K CB -0.216 32.202 32.500 -0.137 0.000 0.713 88 K HN 0.462 nan 8.250 nan 0.000 0.442 89 S N 0.384 116.009 115.700 -0.125 0.000 2.382 89 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 89 S C 1.957 176.513 174.600 -0.074 0.000 1.027 89 S CA 1.353 59.508 58.200 -0.074 0.000 0.991 89 S CB -0.211 62.954 63.200 -0.058 0.000 0.823 89 S HN 0.134 nan 8.310 nan 0.000 0.469 90 V N 2.022 121.868 119.914 -0.112 0.000 2.307 90 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 90 V C 2.270 178.312 176.094 -0.086 0.000 1.045 90 V CA 1.581 63.793 62.300 -0.147 0.000 1.024 90 V CB -0.760 30.857 31.823 -0.344 0.000 0.651 90 V HN 0.365 nan 8.190 nan 0.000 0.449 91 L N 0.822 122.015 121.223 -0.050 0.000 1.971 91 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 91 L C 2.118 178.943 176.870 -0.074 0.000 1.072 91 L CA 2.362 57.190 54.840 -0.020 0.000 0.758 91 L CB -1.123 40.983 42.059 0.078 0.000 0.889 91 L HN 0.327 nan 8.230 nan 0.000 0.433 92 D N -0.247 120.126 120.400 -0.045 0.000 2.104 92 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 92 D C 2.143 178.410 176.300 -0.056 0.000 0.994 92 D CA 1.512 55.484 54.000 -0.047 0.000 0.830 92 D CB -0.832 39.952 40.800 -0.027 0.000 0.959 92 D HN 0.540 nan 8.370 nan 0.000 0.452 93 G N 0.045 108.818 108.800 -0.046 0.000 2.446 93 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 93 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 93 G C 1.709 176.585 174.900 -0.040 0.000 1.168 93 G CA 1.718 46.799 45.100 -0.032 0.000 0.771 93 G HN 0.256 nan 8.290 nan 0.000 0.551 94 T N 0.804 115.322 114.554 -0.059 0.000 2.746 94 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 94 T C 2.521 177.131 174.700 -0.151 0.000 1.039 94 T CA 1.229 63.276 62.100 -0.088 0.000 1.142 94 T CB -0.318 68.460 68.868 -0.150 0.000 0.866 94 T HN 0.057 nan 8.240 nan 0.000 0.444 95 V N 1.709 121.514 119.914 -0.182 0.000 2.407 95 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 95 V C 2.878 178.911 176.094 -0.103 0.000 1.055 95 V CA 1.632 63.830 62.300 -0.171 0.000 1.049 95 V CB -1.221 30.510 31.823 -0.153 0.000 0.662 95 V HN 0.540 nan 8.190 nan 0.000 0.455 96 A N -0.389 122.387 122.820 -0.073 0.000 1.877 96 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 96 A C 2.307 179.870 177.584 -0.036 0.000 1.186 96 A CA 2.216 54.226 52.037 -0.045 0.000 0.620 96 A CB -0.483 18.498 19.000 -0.032 0.000 0.822 96 A HN 0.510 nan 8.150 nan 0.000 0.443 97 K N -1.617 118.764 120.400 -0.032 0.000 2.032 97 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 97 K C 2.096 178.684 176.600 -0.020 0.000 1.048 97 K CA 1.834 58.113 56.287 -0.013 0.000 0.927 97 K CB -0.252 32.251 32.500 0.005 0.000 0.712 97 K HN 0.461 nan 8.250 nan 0.000 0.441 98 M N 1.615 121.185 119.600 -0.050 0.000 2.065 98 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 98 M C 1.223 177.499 176.300 -0.040 0.000 1.069 98 M CA 1.761 57.028 55.300 -0.055 0.000 1.110 98 M CB -0.353 32.179 32.600 -0.114 0.000 1.328 98 M HN 0.064 nan 8.290 nan 0.000 0.405 99 N N 0.249 118.921 118.700 -0.047 0.000 2.364 99 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 99 N C 1.251 176.750 175.510 -0.019 0.000 1.022 99 N CA 1.420 54.450 53.050 -0.035 0.000 0.883 99 N CB -0.432 38.032 38.487 -0.038 0.000 0.965 99 N HN 0.556 nan 8.380 nan 0.000 0.438 100 A N -0.072 122.740 122.820 -0.013 0.000 2.308 100 A HA 0.467 4.787 4.320 -0.000 0.000 0.217 100 A C 0.928 178.517 177.584 0.008 0.000 1.216 100 A CA -0.129 51.907 52.037 -0.002 0.000 0.864 100 A CB -0.046 18.954 19.000 -0.001 0.000 0.902 100 A HN 0.199 nan 8.150 nan 0.000 0.499 101 A N -0.098 122.727 122.820 0.009 0.000 2.520 101 A HA 0.453 4.773 4.320 -0.000 0.000 0.245 101 A C 1.475 179.074 177.584 0.026 0.000 1.072 101 A CA 0.639 52.691 52.037 0.024 0.000 0.761 101 A CB 0.063 19.077 19.000 0.025 0.000 1.004 101 A HN 0.697 nan 8.150 nan 0.000 0.499 102 K N 1.749 122.173 120.400 0.040 0.000 2.116 102 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 102 K C 0.331 176.962 176.600 0.052 0.000 1.052 102 K CA 1.972 58.285 56.287 0.043 0.000 0.952 102 K CB -0.593 31.936 32.500 0.049 0.000 0.729 102 K HN 1.066 nan 8.250 nan 0.000 0.446 103 D N -2.995 117.448 120.400 0.072 0.000 2.610 103 D HA 0.183 4.823 4.640 -0.000 0.000 0.271 103 D C 0.558 176.868 176.300 0.016 0.000 1.174 103 D CA -0.379 53.663 54.000 0.070 0.000 0.949 103 D CB 1.065 41.975 40.800 0.183 0.000 1.430 103 D HN 0.106 nan 8.370 nan 0.000 0.467 104 K N -0.429 119.897 120.400 -0.122 0.000 2.360 104 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 104 K C 0.685 177.143 176.600 -0.237 0.000 1.046 104 K CA 0.700 56.840 56.287 -0.245 0.000 0.945 104 K CB -0.263 31.977 32.500 -0.433 0.000 0.750 104 K HN 0.564 nan 8.250 nan 0.000 0.464 105 W N 2.021 123.346 121.300 0.041 0.000 2.476 105 W HA 0.057 4.717 4.660 -0.000 0.000 0.281 105 W C 2.250 178.805 176.519 0.059 0.000 1.230 105 W CA 0.492 57.867 57.345 0.050 0.000 1.287 105 W CB 0.075 29.552 29.460 0.028 0.000 1.108 105 W HN 0.218 nan 8.180 nan 0.000 0.567 106 E N 0.606 120.954 120.200 0.246 0.000 2.112 106 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 106 E C 2.294 178.974 176.600 0.133 0.000 0.979 106 E CA 1.069 57.567 56.400 0.164 0.000 0.814 106 E CB -0.129 29.642 29.700 0.119 0.000 0.762 106 E HN 0.152 nan 8.360 nan 0.000 0.460 107 A N 1.951 124.831 122.820 0.100 0.000 1.877 107 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 107 A C 2.052 179.711 177.584 0.125 0.000 1.186 107 A CA 1.874 53.957 52.037 0.078 0.000 0.620 107 A CB -0.756 18.261 19.000 0.027 0.000 0.822 107 A HN 0.529 nan 8.150 nan 0.000 0.443 108 E N 0.152 120.432 120.200 0.133 0.000 2.110 108 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 108 E C 1.807 178.565 176.600 0.264 0.000 0.988 108 E CA 1.444 57.947 56.400 0.172 0.000 0.804 108 E CB -0.312 29.482 29.700 0.157 0.000 0.745 108 E HN 0.606 nan 8.360 nan 0.000 0.458 109 K N 0.450 121.022 120.400 0.286 0.000 2.097 109 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 109 K C 2.213 178.966 176.600 0.255 0.000 1.049 109 K CA 1.487 57.957 56.287 0.306 0.000 0.933 109 K CB -0.109 32.513 32.500 0.204 0.000 0.717 109 K HN 0.251 nan 8.250 nan 0.000 0.442 110 I N 0.192 120.885 120.570 0.205 0.000 2.353 110 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 110 I C 2.585 178.845 176.117 0.239 0.000 1.119 110 I CA 0.964 62.373 61.300 0.182 0.000 1.417 110 I CB -0.294 37.765 38.000 0.098 0.000 1.078 110 I HN 0.258 nan 8.210 nan 0.000 0.421 111 H N 1.453 120.599 119.070 0.126 0.000 2.307 111 H HA -0.027 4.529 4.556 -0.000 0.000 0.303 111 H C 2.281 177.737 175.328 0.214 0.000 1.073 111 H CA 1.696 57.820 56.048 0.127 0.000 1.338 111 H CB -0.127 29.669 29.762 0.057 0.000 1.389 111 H HN 0.205 nan 8.280 nan 0.000 0.503 112 I N 0.006 120.771 120.570 0.326 0.000 2.226 112 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 112 I C 2.763 179.039 176.117 0.266 0.000 1.100 112 I CA 1.204 62.629 61.300 0.209 0.000 1.374 112 I CB -0.544 37.498 38.000 0.070 0.000 1.057 112 I HN 0.298 nan 8.210 nan 0.000 0.413 113 G N 0.579 109.559 108.800 0.301 0.000 2.418 113 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 113 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 113 G C 1.603 176.689 174.900 0.310 0.000 1.158 113 G CA 0.495 45.754 45.100 0.265 0.000 0.771 113 G HN 0.342 nan 8.290 nan 0.000 0.545 114 F N 1.664 121.768 119.950 0.256 0.000 2.126 114 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 114 F C 2.853 178.908 175.800 0.425 0.000 1.096 114 F CA 1.611 59.818 58.000 0.346 0.000 1.255 114 F CB -0.092 39.038 39.000 0.216 0.000 0.997 114 F HN -0.000 nan 8.300 nan 0.000 0.479 115 R N -0.150 120.608 120.500 0.429 0.000 2.092 115 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 115 R C 2.210 178.607 176.300 0.163 0.000 1.119 115 R CA 1.705 58.034 56.100 0.381 0.000 0.970 115 R CB -0.542 29.996 30.300 0.397 0.000 0.864 115 R HN 0.460 nan 8.270 nan 0.000 0.440 116 Q N -0.344 119.525 119.800 0.115 0.000 2.224 116 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 116 Q C 1.877 177.849 176.000 -0.046 0.000 0.970 116 Q CA 1.352 57.176 55.803 0.035 0.000 0.865 116 Q CB 0.151 28.913 28.738 0.039 0.000 0.922 116 Q HN 0.344 nan 8.270 nan 0.000 0.445 117 A N -0.731 122.015 122.820 -0.123 0.000 1.997 117 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 117 A C 0.957 178.173 177.584 -0.612 0.000 1.178 117 A CA 0.479 52.282 52.037 -0.389 0.000 0.698 117 A CB 0.028 18.689 19.000 -0.565 0.000 0.842 117 A HN 0.354 nan 8.150 nan 0.000 0.458 118 Y N -0.407 119.808 120.300 -0.142 0.000 2.500 118 Y HA 0.290 4.840 4.550 -0.000 0.000 0.246 118 Y C 0.752 176.437 175.900 -0.358 0.000 1.146 118 Y CA -0.579 57.398 58.100 -0.204 0.000 1.230 118 Y CB 0.320 38.570 38.460 -0.350 0.000 1.214 118 Y HN 0.051 nan 8.280 nan 0.000 0.526 119 K N 2.684 122.859 120.400 -0.375 0.000 2.561 119 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 119 K C -2.596 173.613 176.600 -0.652 0.000 0.975 119 K CA -1.325 54.399 56.287 -0.938 0.000 1.024 119 K CB 0.324 32.564 32.500 -0.434 0.000 0.883 119 K HN -0.073 nan 8.250 nan 0.000 0.496 120 P HA -0.045 nan 4.420 nan 0.000 0.268 120 P C -2.227 174.901 177.300 -0.286 0.000 1.208 120 P CA -0.842 62.027 63.100 -0.385 0.000 0.777 120 P CB 0.287 31.803 31.700 -0.307 0.000 0.875 121 P HA 0.019 nan 4.420 nan 0.000 0.258 121 P C 0.734 177.874 177.300 -0.267 0.000 1.403 121 P CA 0.417 63.378 63.100 -0.231 0.000 0.826 121 P CB -0.065 31.521 31.700 -0.190 0.000 1.414 122 I N -0.252 120.158 120.570 -0.267 0.000 2.130 122 I HA 0.010 4.180 4.170 -0.000 0.000 0.234 122 I C 1.646 177.685 176.117 -0.129 0.000 1.067 122 I CA 0.915 62.059 61.300 -0.259 0.000 1.339 122 I CB -0.919 36.959 38.000 -0.203 0.000 1.073 122 I HN 0.127 nan 8.210 nan 0.000 0.405 123 M N 1.559 121.129 119.600 -0.050 0.000 2.277 123 M HA 0.316 4.796 4.480 -0.000 0.000 0.350 123 M C -2.369 173.931 176.300 -0.001 0.000 1.180 123 M CA -1.488 53.846 55.300 0.055 0.000 1.103 123 M CB 1.631 34.359 32.600 0.214 0.000 1.577 123 M HN -0.223 nan 8.290 nan 0.000 0.459 124 P HA -0.075 nan 4.420 nan 0.000 0.266 124 P C 0.703 178.070 177.300 0.112 0.000 1.195 124 P CA -0.181 62.916 63.100 -0.006 0.000 0.768 124 P CB 0.476 32.228 31.700 0.088 0.000 0.838 125 V N 2.141 122.083 119.914 0.046 0.000 2.469 125 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 125 V C 1.599 177.786 176.094 0.155 0.000 1.064 125 V CA 1.973 64.350 62.300 0.127 0.000 1.066 125 V CB -1.089 30.777 31.823 0.072 0.000 0.667 125 V HN 0.369 nan 8.190 nan 0.000 0.461 126 N N 0.191 118.921 118.700 0.050 0.000 2.069 126 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 126 N C 1.761 177.232 175.510 -0.064 0.000 1.031 126 N CA 2.567 55.579 53.050 -0.063 0.000 0.852 126 N CB -0.668 37.689 38.487 -0.217 0.000 1.018 126 N HN 0.733 nan 8.380 nan 0.000 0.423 127 Y N -0.395 119.974 120.300 0.115 0.000 2.242 127 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 127 Y C 2.237 178.254 175.900 0.194 0.000 1.137 127 Y CA 0.623 58.799 58.100 0.127 0.000 1.181 127 Y CB -0.454 38.081 38.460 0.124 0.000 0.989 127 Y HN -0.016 nan 8.280 nan 0.000 0.527 128 F N 0.214 120.318 119.950 0.257 0.000 2.113 128 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 128 F C 1.867 177.806 175.800 0.233 0.000 1.103 128 F CA 1.481 59.651 58.000 0.283 0.000 1.248 128 F CB -0.429 38.680 39.000 0.180 0.000 0.999 128 F HN -0.090 nan 8.300 nan 0.000 0.475 129 L N -0.293 121.059 121.223 0.215 0.000 2.156 129 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 129 L C 2.117 178.977 176.870 -0.016 0.000 1.095 129 L CA 1.310 56.198 54.840 0.080 0.000 0.770 129 L CB -0.750 41.382 42.059 0.121 0.000 0.914 129 L HN 0.138 nan 8.230 nan 0.000 0.439 130 D N 0.322 120.720 120.400 -0.003 0.000 2.117 130 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 130 D C 2.073 178.313 176.300 -0.099 0.000 0.987 130 D CA 1.457 55.434 54.000 -0.038 0.000 0.829 130 D CB 0.043 40.830 40.800 -0.021 0.000 0.961 130 D HN 0.221 nan 8.370 nan 0.000 0.460 131 G N 0.386 109.105 108.800 -0.135 0.000 2.402 131 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 131 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 131 G C 1.620 176.274 174.900 -0.411 0.000 1.162 131 G CA 0.414 45.311 45.100 -0.339 0.000 0.777 131 G HN 0.180 nan 8.290 nan 0.000 0.539 132 E N 0.330 120.333 120.200 -0.328 0.000 2.130 132 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 132 E C 2.422 178.950 176.600 -0.121 0.000 0.998 132 E CA 0.782 57.060 56.400 -0.204 0.000 0.806 132 E CB -0.254 29.386 29.700 -0.099 0.000 0.738 132 E HN 0.517 nan 8.360 nan 0.000 0.459 133 R N 0.526 120.958 120.500 -0.112 0.000 2.073 133 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 133 R C 2.226 178.466 176.300 -0.099 0.000 1.134 133 R CA 1.702 57.756 56.100 -0.075 0.000 0.952 133 R CB -0.010 30.253 30.300 -0.061 0.000 0.850 133 R HN 0.198 nan 8.270 nan 0.000 0.433 134 Q N 0.130 119.838 119.800 -0.153 0.000 2.062 134 Q HA -0.032 4.308 4.340 -0.000 0.000 0.196 134 Q C 2.352 178.233 176.000 -0.198 0.000 0.967 134 Q CA 1.245 56.954 55.803 -0.157 0.000 0.832 134 Q CB 0.010 28.647 28.738 -0.167 0.000 0.899 134 Q HN 0.327 nan 8.270 nan 0.000 0.442 135 L N 0.101 121.121 121.223 -0.339 0.000 1.989 135 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 135 L C 2.457 179.196 176.870 -0.218 0.000 1.071 135 L CA 1.336 55.911 54.840 -0.442 0.000 0.749 135 L CB -1.039 40.450 42.059 -0.951 0.000 0.890 135 L HN 0.375 nan 8.230 nan 0.000 0.431 136 G N -0.766 107.984 108.800 -0.084 0.000 2.469 136 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 136 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 136 G C 1.560 176.490 174.900 0.049 0.000 1.150 136 G CA 1.430 46.631 45.100 0.169 0.000 0.763 136 G HN 0.302 nan 8.290 nan 0.000 0.561 137 T N 0.406 114.952 114.554 -0.013 0.000 2.652 137 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 137 T C 2.442 177.128 174.700 -0.023 0.000 1.039 137 T CA 1.637 63.723 62.100 -0.023 0.000 1.153 137 T CB -0.142 68.702 68.868 -0.040 0.000 0.863 137 T HN 0.274 nan 8.240 nan 0.000 0.428 138 R N 0.799 121.277 120.500 -0.037 0.000 2.073 138 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 138 R C 2.252 178.543 176.300 -0.016 0.000 1.134 138 R CA 1.121 57.202 56.100 -0.032 0.000 0.952 138 R CB -1.092 29.180 30.300 -0.047 0.000 0.850 138 R HN 0.308 nan 8.270 nan 0.000 0.433 139 L N 0.171 121.399 121.223 0.008 0.000 2.013 139 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 139 L C 2.056 178.922 176.870 -0.007 0.000 1.073 139 L CA 2.026 56.879 54.840 0.022 0.000 0.753 139 L CB -0.416 41.706 42.059 0.105 0.000 0.890 139 L HN 0.344 nan 8.230 nan 0.000 0.432 140 M N -1.237 118.362 119.600 -0.002 0.000 2.132 140 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 140 M C 2.141 178.425 176.300 -0.026 0.000 1.065 140 M CA 1.674 56.963 55.300 -0.019 0.000 1.122 140 M CB -0.385 32.203 32.600 -0.020 0.000 1.365 140 M HN 0.310 nan 8.290 nan 0.000 0.411 141 E N 0.487 120.673 120.200 -0.023 0.000 2.085 141 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 141 E C 1.972 178.557 176.600 -0.026 0.000 0.994 141 E CA 1.219 57.605 56.400 -0.023 0.000 0.801 141 E CB -0.181 29.506 29.700 -0.022 0.000 0.743 141 E HN 0.494 nan 8.360 nan 0.000 0.453 142 L N 0.061 121.263 121.223 -0.035 0.000 2.072 142 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 142 L C 2.587 179.413 176.870 -0.074 0.000 1.079 142 L CA 0.858 55.668 54.840 -0.051 0.000 0.752 142 L CB -0.208 41.815 42.059 -0.060 0.000 0.906 142 L HN 0.011 nan 8.230 nan 0.000 0.436 143 R N 0.008 120.463 120.500 -0.074 0.000 2.075 143 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 143 R C 1.677 178.002 176.300 0.042 0.000 1.126 143 R CA 1.144 57.202 56.100 -0.071 0.000 0.963 143 R CB -0.199 30.069 30.300 -0.052 0.000 0.858 143 R HN 0.363 nan 8.270 nan 0.000 0.435 144 N N 0.780 119.497 118.700 0.028 0.000 2.521 144 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 144 N C -0.102 175.431 175.510 0.038 0.000 1.146 144 N CA 0.243 53.309 53.050 0.026 0.000 0.893 144 N CB 0.063 38.506 38.487 -0.073 0.000 0.975 144 N HN 0.047 nan 8.380 nan 0.000 0.451 145 L N 2.211 123.450 121.223 0.027 0.000 2.313 145 L HA 0.146 4.486 4.340 -0.000 0.000 0.282 145 L C 0.141 177.039 176.870 0.046 0.000 1.092 145 L CA 0.123 54.980 54.840 0.027 0.000 0.831 145 L CB 0.034 42.097 42.059 0.007 0.000 1.159 145 L HN 0.140 nan 8.230 nan 0.000 0.442 146 N N 3.776 122.520 118.700 0.073 0.000 2.714 146 N HA -0.346 4.394 4.740 -0.000 0.000 0.252 146 N C 0.746 176.309 175.510 0.088 0.000 1.014 146 N CA 1.163 54.270 53.050 0.094 0.000 0.735 146 N CB -1.342 37.182 38.487 0.063 0.000 0.924 146 N HN 0.783 nan 8.380 nan 0.000 0.540 147 Y N -0.275 119.964 120.300 -0.102 0.000 2.365 147 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 147 Y C 1.276 176.929 175.900 -0.412 0.000 1.162 147 Y CA 1.807 59.717 58.100 -0.317 0.000 1.260 147 Y CB -0.009 38.137 38.460 -0.523 0.000 0.976 147 Y HN 0.373 nan 8.280 nan 0.000 0.548 148 Y N -1.758 118.619 120.300 0.128 0.000 2.481 148 Y HA 0.127 4.677 4.550 -0.000 0.000 0.247 148 Y C 1.473 177.386 175.900 0.022 0.000 1.151 148 Y CA -0.330 57.805 58.100 0.058 0.000 1.238 148 Y CB 0.013 38.535 38.460 0.105 0.000 1.179 148 Y HN 0.024 nan 8.280 nan 0.000 0.524 149 D N 0.058 120.541 120.400 0.138 0.000 2.219 149 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 149 D C 0.477 176.812 176.300 0.059 0.000 0.970 149 D CA 1.073 55.129 54.000 0.093 0.000 0.851 149 D CB -0.260 40.584 40.800 0.074 0.000 0.943 149 D HN 0.102 nan 8.370 nan 0.000 0.488 150 T N 2.842 117.415 114.554 0.032 0.000 2.749 150 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 150 T C -2.293 172.424 174.700 0.028 0.000 0.936 150 T CA -1.307 60.810 62.100 0.028 0.000 1.060 150 T CB 1.589 70.472 68.868 0.026 0.000 0.904 150 T HN -0.115 nan 8.240 nan 0.000 0.500 151 P HA 0.194 nan 4.420 nan 0.000 0.269 151 P C 1.045 178.360 177.300 0.025 0.000 1.209 151 P CA -0.392 62.727 63.100 0.032 0.000 0.776 151 P CB 0.581 32.298 31.700 0.027 0.000 0.876 152 L N 1.115 122.354 121.223 0.026 0.000 2.081 152 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 152 L C 1.957 178.838 176.870 0.018 0.000 1.080 152 L CA 1.679 56.531 54.840 0.021 0.000 0.754 152 L CB -0.590 41.484 42.059 0.026 0.000 0.893 152 L HN 0.412 nan 8.230 nan 0.000 0.433 153 E N 0.045 120.254 120.200 0.015 0.000 2.070 153 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 153 E C 2.067 178.672 176.600 0.008 0.000 1.004 153 E CA 1.424 57.829 56.400 0.008 0.000 0.805 153 E CB -0.138 29.565 29.700 0.005 0.000 0.744 153 E HN 0.428 nan 8.360 nan 0.000 0.451 154 E N -0.391 119.816 120.200 0.013 0.000 2.076 154 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 154 E C 1.937 178.552 176.600 0.024 0.000 0.979 154 E CA 0.335 56.743 56.400 0.013 0.000 0.807 154 E CB -0.032 29.679 29.700 0.018 0.000 0.761 154 E HN 0.112 nan 8.360 nan 0.000 0.454 155 L N 1.498 122.746 121.223 0.040 0.000 2.127 155 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 155 L C 2.054 178.965 176.870 0.067 0.000 1.089 155 L CA 1.637 56.522 54.840 0.074 0.000 0.757 155 L CB -0.213 41.871 42.059 0.042 0.000 0.899 155 L HN -0.002 nan 8.230 nan 0.000 0.434 156 R N -0.644 119.876 120.500 0.035 0.000 2.092 156 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 156 R C 2.239 178.541 176.300 0.003 0.000 1.119 156 R CA 1.557 57.672 56.100 0.026 0.000 0.970 156 R CB -0.267 30.042 30.300 0.015 0.000 0.864 156 R HN 0.378 nan 8.270 nan 0.000 0.440 157 K N 0.562 120.953 120.400 -0.015 0.000 2.057 157 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 157 K C 2.207 178.746 176.600 -0.102 0.000 1.050 157 K CA 1.314 57.572 56.287 -0.048 0.000 0.935 157 K CB -0.005 32.468 32.500 -0.046 0.000 0.715 157 K HN 0.263 nan 8.250 nan 0.000 0.439 158 Q N 0.346 120.081 119.800 -0.109 0.000 2.050 158 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 158 Q C 2.211 177.978 176.000 -0.388 0.000 0.980 158 Q CA 1.285 56.908 55.803 -0.300 0.000 0.840 158 Q CB -0.144 28.501 28.738 -0.155 0.000 0.898 158 Q HN 0.082 nan 8.270 nan 0.000 0.424 159 R N 0.309 120.769 120.500 -0.066 0.000 2.075 159 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 159 R C 0.948 177.237 176.300 -0.019 0.000 1.126 159 R CA 1.837 57.973 56.100 0.060 0.000 0.963 159 R CB -0.542 29.855 30.300 0.162 0.000 0.858 159 R HN 0.375 nan 8.270 nan 0.000 0.435 160 G N -0.352 108.423 108.800 -0.041 0.000 2.141 160 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.195 160 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.195 160 G C 0.004 174.900 174.900 -0.007 0.000 1.012 160 G CA 0.104 45.177 45.100 -0.044 0.000 0.696 160 G HN 0.632 nan 8.290 nan 0.000 0.508 161 V N -2.322 117.599 119.914 0.010 0.000 2.953 161 V HA 0.752 4.872 4.120 -0.000 0.000 0.304 161 V C 0.889 176.985 176.094 0.004 0.000 1.073 161 V CA -0.813 61.498 62.300 0.017 0.000 1.064 161 V CB 1.564 33.404 31.823 0.027 0.000 1.047 161 V HN 0.484 nan 8.190 nan 0.000 0.478 162 R N 2.364 122.866 120.500 0.004 0.000 2.204 162 R HA 0.463 4.803 4.340 -0.000 0.000 0.341 162 R C -1.153 175.151 176.300 0.007 0.000 1.035 162 R CA -0.534 55.567 56.100 0.001 0.000 0.887 162 R CB 1.169 31.469 30.300 -0.000 0.000 1.114 162 R HN 0.767 nan 8.270 nan 0.000 0.473 163 V N 6.561 126.479 119.914 0.007 0.000 2.409 163 V HA -0.034 4.086 4.120 -0.000 0.000 0.270 163 V C 1.298 177.404 176.094 0.020 0.000 1.019 163 V CA 0.140 62.447 62.300 0.012 0.000 1.066 163 V CB 1.026 32.851 31.823 0.002 0.000 1.021 163 V HN 0.665 nan 8.190 nan 0.000 0.476 164 V N 4.071 124.008 119.914 0.039 0.000 2.725 164 V HA 0.105 4.225 4.120 -0.000 0.000 0.247 164 V C 0.700 176.870 176.094 0.128 0.000 1.058 164 V CA 1.080 63.417 62.300 0.061 0.000 1.080 164 V CB -0.387 31.467 31.823 0.052 0.000 0.713 164 V HN 0.949 nan 8.190 nan 0.000 0.465 165 H N -1.003 118.066 119.070 -0.002 0.000 3.094 165 H HA 0.576 5.132 4.556 -0.000 0.000 0.346 165 H C -2.018 173.312 175.328 0.002 0.000 1.238 165 H CA -0.536 55.512 56.048 -0.001 0.000 1.209 165 H CB 1.840 31.601 29.762 -0.001 0.000 1.911 165 H HN 0.076 nan 8.280 nan 0.000 0.540 166 L N 2.442 123.338 121.223 -0.545 0.000 2.415 166 L HA 0.460 4.800 4.340 -0.000 0.000 0.256 166 L C -0.881 175.779 176.870 -0.351 0.000 1.010 166 L CA -0.712 53.965 54.840 -0.272 0.000 0.826 166 L CB 2.795 44.759 42.059 -0.159 0.000 1.405 166 L HN 0.547 nan 8.230 nan 0.000 0.410 167 Q N 0.931 120.675 119.800 -0.094 0.000 2.334 167 Q HA 0.314 4.654 4.340 -0.000 0.000 0.249 167 Q C -1.018 174.977 176.000 -0.007 0.000 0.909 167 Q CA -0.356 55.431 55.803 -0.027 0.000 0.823 167 Q CB 2.563 31.352 28.738 0.084 0.000 1.353 167 Q HN 0.781 nan 8.270 nan 0.000 0.433 168 S N 0.000 115.690 115.700 -0.017 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 168 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517