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 2ocy_1_A DATA FIRST_RESID 14 DATA SEQUENCE SXALSTQLIE SVDKQSHLEE QLNKSLKTIA SQKAAIENYN QLKEDYNTLK DATA SEQUENCE RELSDRDDEV KRLREDIAKE NELRTKAEEE ADKLNKEVED LTASLFDEAN DATA SEQUENCE NXVADARKEK YAIEILNKRL TEQLREKDTL LDTLTLQLKN LKKVXHSLD 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.601 174.600 0.001 0.000 1.055 14 S CA 0.000 58.200 58.200 0.001 0.000 1.107 14 S CB 0.000 63.200 63.200 0.001 0.000 0.593 17 L N 2.190 123.414 121.223 0.002 0.000 2.450 17 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 17 L C 2.406 179.277 176.870 0.002 0.000 1.149 17 L CA 2.629 57.470 54.840 0.002 0.000 0.816 17 L CB -0.394 41.666 42.059 0.002 0.000 0.932 17 L HN 0.652 nan 8.230 nan 0.000 0.449 18 S N -2.504 113.198 115.700 0.002 0.000 2.345 18 S HA -0.195 4.275 4.470 -0.000 0.000 0.220 18 S C 1.902 176.504 174.600 0.003 0.000 1.031 18 S CA 1.399 59.600 58.200 0.002 0.000 0.996 18 S CB -1.163 62.037 63.200 0.001 0.000 0.882 18 S HN 0.480 nan 8.310 nan 0.000 0.445 19 T N 2.422 116.978 114.554 0.004 0.000 2.620 19 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 19 T C 2.001 176.705 174.700 0.007 0.000 1.044 19 T CA 2.160 64.263 62.100 0.006 0.000 1.161 19 T CB -0.748 68.123 68.868 0.006 0.000 0.862 19 T HN 0.402 nan 8.240 nan 0.000 0.438 20 Q N 0.371 120.175 119.800 0.006 0.000 2.096 20 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 20 Q C 2.241 178.245 176.000 0.006 0.000 0.982 20 Q CA 0.955 56.762 55.803 0.007 0.000 0.850 20 Q CB -0.787 27.954 28.738 0.005 0.000 0.901 20 Q HN 0.394 nan 8.270 nan 0.000 0.422 21 L N 0.004 121.229 121.223 0.004 0.000 1.989 21 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 21 L C 1.918 178.789 176.870 0.002 0.000 1.071 21 L CA 1.642 56.483 54.840 0.002 0.000 0.749 21 L CB -0.646 41.414 42.059 0.001 0.000 0.890 21 L HN 0.273 nan 8.230 nan 0.000 0.431 22 I N -0.418 120.153 120.570 0.002 0.000 2.052 22 I HA -0.388 3.782 4.170 -0.000 0.000 0.235 22 I C 2.460 178.580 176.117 0.004 0.000 1.046 22 I CA 1.948 63.248 61.300 0.000 0.000 1.308 22 I CB -0.436 37.565 38.000 0.002 0.000 1.031 22 I HN 0.388 nan 8.210 nan 0.000 0.395 23 E N 0.245 120.452 120.200 0.012 0.000 2.068 23 E HA -0.341 4.009 4.350 -0.000 0.000 0.207 23 E C 2.150 178.764 176.600 0.023 0.000 1.032 23 E CA 2.000 58.414 56.400 0.024 0.000 0.839 23 E CB -0.429 29.286 29.700 0.025 0.000 0.758 23 E HN 0.367 nan 8.360 nan 0.000 0.457 24 S N -0.064 115.645 115.700 0.016 0.000 2.428 24 S HA -0.191 4.279 4.470 -0.000 0.000 0.240 24 S C 1.891 176.495 174.600 0.008 0.000 1.036 24 S CA 1.349 59.557 58.200 0.014 0.000 1.009 24 S CB -0.120 63.085 63.200 0.008 0.000 0.803 24 S HN 0.136 nan 8.310 nan 0.000 0.486 25 V N 1.306 121.220 119.914 -0.001 0.000 2.341 25 V HA -0.023 4.097 4.120 -0.000 0.000 0.240 25 V C 2.212 178.285 176.094 -0.036 0.000 1.035 25 V CA 1.546 63.836 62.300 -0.016 0.000 1.033 25 V CB -0.776 31.034 31.823 -0.021 0.000 0.678 25 V HN 0.376 nan 8.190 nan 0.000 0.464 26 D N 0.331 120.705 120.400 -0.044 0.000 2.172 26 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 26 D C 2.063 178.320 176.300 -0.073 0.000 0.999 26 D CA 1.541 55.474 54.000 -0.112 0.000 0.856 26 D CB -0.133 40.640 40.800 -0.044 0.000 0.934 26 D HN 0.246 nan 8.370 nan 0.000 0.453 27 K N 0.886 121.325 120.400 0.066 0.000 2.001 27 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 27 K C 2.047 178.695 176.600 0.081 0.000 1.048 27 K CA 1.163 57.533 56.287 0.138 0.000 0.932 27 K CB -0.473 32.079 32.500 0.086 0.000 0.715 27 K HN 0.130 nan 8.250 nan 0.000 0.437 28 Q N -0.066 119.752 119.800 0.029 0.000 2.096 28 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 28 Q C 1.799 177.800 176.000 0.002 0.000 0.993 28 Q CA 2.448 58.259 55.803 0.014 0.000 0.862 28 Q CB -0.182 28.556 28.738 -0.001 0.000 0.915 28 Q HN 0.274 nan 8.270 nan 0.000 0.416 29 S N 0.225 115.898 115.700 -0.044 0.000 2.348 29 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 29 S C 1.592 176.166 174.600 -0.042 0.000 1.033 29 S CA 1.056 59.208 58.200 -0.080 0.000 1.010 29 S CB -0.551 62.546 63.200 -0.170 0.000 0.891 29 S HN 0.529 nan 8.310 nan 0.000 0.442 30 H N 0.362 119.432 119.070 0.000 0.000 2.550 30 H HA -0.011 4.545 4.556 -0.000 0.000 0.292 30 H C 1.233 176.561 175.328 0.000 0.000 1.072 30 H CA 0.828 56.876 56.048 0.000 0.000 1.217 30 H CB -0.087 29.675 29.762 0.000 0.000 1.355 30 H HN 0.243 nan 8.280 nan 0.000 0.586 31 L N -0.963 120.321 121.223 0.102 0.000 2.547 31 L HA 0.083 4.423 4.340 -0.000 0.000 0.218 31 L C 2.423 179.314 176.870 0.036 0.000 1.048 31 L CA 0.479 55.355 54.840 0.060 0.000 0.859 31 L CB -0.116 41.971 42.059 0.046 0.000 1.128 31 L HN 0.047 nan 8.230 nan 0.000 0.483 32 E N 0.089 120.303 120.200 0.023 0.000 2.085 32 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 32 E C 1.927 178.536 176.600 0.014 0.000 0.994 32 E CA 1.327 57.734 56.400 0.011 0.000 0.801 32 E CB 0.227 29.926 29.700 -0.002 0.000 0.743 32 E HN 0.306 nan 8.360 nan 0.000 0.453 33 E N 0.827 121.039 120.200 0.020 0.000 2.001 33 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 33 E C 2.031 178.650 176.600 0.032 0.000 0.994 33 E CA 1.363 57.778 56.400 0.025 0.000 0.815 33 E CB -0.507 29.215 29.700 0.036 0.000 0.770 33 E HN 0.325 nan 8.360 nan 0.000 0.453 34 Q N 0.400 120.228 119.800 0.047 0.000 2.084 34 Q HA -0.249 4.091 4.340 -0.000 0.000 0.215 34 Q C 2.559 178.573 176.000 0.024 0.000 1.020 34 Q CA 2.852 58.678 55.803 0.038 0.000 0.887 34 Q CB -0.471 28.292 28.738 0.042 0.000 0.975 34 Q HN 0.375 nan 8.270 nan 0.000 0.413 35 L N 0.241 121.477 121.223 0.022 0.000 2.056 35 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 35 L C 2.278 179.155 176.870 0.012 0.000 1.078 35 L CA 1.676 56.525 54.840 0.015 0.000 0.749 35 L CB -0.592 41.475 42.059 0.013 0.000 0.901 35 L HN 0.337 nan 8.230 nan 0.000 0.433 36 N N 0.518 119.226 118.700 0.013 0.000 2.137 36 N HA -0.252 4.488 4.740 -0.000 0.000 0.190 36 N C 1.673 177.189 175.510 0.010 0.000 1.017 36 N CA 1.665 54.721 53.050 0.010 0.000 0.859 36 N CB 0.011 38.504 38.487 0.008 0.000 1.002 36 N HN 0.510 nan 8.380 nan 0.000 0.428 37 K N 0.394 120.801 120.400 0.012 0.000 1.965 37 K HA -0.093 4.227 4.320 -0.000 0.000 0.214 37 K C 2.228 178.833 176.600 0.009 0.000 1.046 37 K CA 1.729 58.023 56.287 0.011 0.000 0.944 37 K CB -0.481 32.027 32.500 0.013 0.000 0.726 37 K HN 0.238 nan 8.250 nan 0.000 0.441 38 S N 1.889 117.595 115.700 0.009 0.000 2.413 38 S HA -0.204 4.266 4.470 -0.000 0.000 0.237 38 S C 2.070 176.674 174.600 0.007 0.000 1.044 38 S CA 1.241 59.446 58.200 0.008 0.000 1.024 38 S CB -0.789 62.415 63.200 0.007 0.000 0.829 38 S HN 0.238 nan 8.310 nan 0.000 0.475 39 L N 0.775 122.002 121.223 0.007 0.000 2.079 39 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 39 L C 2.858 179.731 176.870 0.006 0.000 1.081 39 L CA 1.819 56.663 54.840 0.006 0.000 0.752 39 L CB -0.430 41.633 42.059 0.006 0.000 0.896 39 L HN 0.418 nan 8.230 nan 0.000 0.433 40 K N -0.661 119.742 120.400 0.006 0.000 2.007 40 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 40 K C 1.503 178.107 176.600 0.006 0.000 1.047 40 K CA 1.484 57.774 56.287 0.006 0.000 0.937 40 K CB -0.362 32.142 32.500 0.006 0.000 0.718 40 K HN 0.175 nan 8.250 nan 0.000 0.438 41 T N 1.999 116.556 114.554 0.006 0.000 3.728 41 T HA -0.023 4.327 4.350 -0.000 0.000 0.260 41 T C 1.261 175.965 174.700 0.007 0.000 1.177 41 T CA 0.745 62.849 62.100 0.006 0.000 0.987 41 T CB -0.590 68.282 68.868 0.006 0.000 1.012 41 T HN 0.334 nan 8.240 nan 0.000 0.581 42 I N -3.257 117.317 120.570 0.007 0.000 4.738 42 I HA 0.559 4.729 4.170 -0.000 0.000 0.315 42 I C 2.012 178.133 176.117 0.007 0.000 1.214 42 I CA 0.003 61.307 61.300 0.006 0.000 1.337 42 I CB -0.531 37.472 38.000 0.005 0.000 1.433 42 I HN -0.030 nan 8.210 nan 0.000 0.472 43 A N 1.644 124.468 122.820 0.007 0.000 1.897 43 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 43 A C 2.425 180.014 177.584 0.009 0.000 1.181 43 A CA 2.182 54.223 52.037 0.007 0.000 0.620 43 A CB -1.089 17.914 19.000 0.006 0.000 0.821 43 A HN 0.646 nan 8.150 nan 0.000 0.443 44 S N -0.380 115.325 115.700 0.009 0.000 2.329 44 S HA -0.226 4.244 4.470 -0.000 0.000 0.215 44 S C 1.969 176.577 174.600 0.013 0.000 1.031 44 S CA 1.253 59.459 58.200 0.010 0.000 0.985 44 S CB -0.864 62.340 63.200 0.008 0.000 0.917 44 S HN 0.576 nan 8.310 nan 0.000 0.441 45 Q N 1.225 121.032 119.800 0.013 0.000 2.242 45 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 45 Q C 2.259 178.271 176.000 0.020 0.000 0.992 45 Q CA 1.949 57.762 55.803 0.016 0.000 0.889 45 Q CB -0.348 28.398 28.738 0.014 0.000 0.913 45 Q HN 0.730 nan 8.270 nan 0.000 0.422 46 K N 0.303 120.712 120.400 0.016 0.000 1.980 46 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 46 K C 2.168 178.780 176.600 0.020 0.000 1.043 46 K CA 1.044 57.340 56.287 0.015 0.000 0.938 46 K CB -0.215 32.291 32.500 0.010 0.000 0.724 46 K HN 0.124 nan 8.250 nan 0.000 0.438 47 A N 1.373 124.204 122.820 0.018 0.000 1.940 47 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 47 A C 2.337 179.939 177.584 0.029 0.000 1.190 47 A CA 2.467 54.516 52.037 0.020 0.000 0.647 47 A CB -1.160 17.849 19.000 0.015 0.000 0.821 47 A HN 0.586 nan 8.150 nan 0.000 0.457 48 A N 0.847 123.685 122.820 0.029 0.000 1.842 48 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 48 A C 2.046 179.672 177.584 0.070 0.000 1.206 48 A CA 1.953 54.014 52.037 0.039 0.000 0.630 48 A CB -1.137 17.883 19.000 0.034 0.000 0.839 48 A HN 1.199 nan 8.150 nan 0.000 0.447 49 I N -2.730 117.884 120.570 0.073 0.000 3.055 49 I HA -0.171 3.999 4.170 -0.000 0.000 0.277 49 I C 1.388 177.551 176.117 0.076 0.000 1.306 49 I CA 1.925 63.280 61.300 0.092 0.000 1.426 49 I CB -0.488 37.535 38.000 0.039 0.000 1.081 49 I HN 0.404 nan 8.210 nan 0.000 0.502 50 E N 1.036 121.274 120.200 0.064 0.000 2.307 50 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 50 E C 0.708 177.349 176.600 0.068 0.000 0.975 50 E CA 0.098 56.529 56.400 0.051 0.000 0.878 50 E CB 0.155 29.874 29.700 0.031 0.000 0.845 50 E HN 0.557 nan 8.360 nan 0.000 0.488 51 N N 0.129 118.875 118.700 0.076 0.000 2.320 51 N HA 0.002 4.742 4.740 -0.000 0.000 0.237 51 N C 0.336 175.902 175.510 0.093 0.000 1.129 51 N CA 0.057 53.148 53.050 0.067 0.000 0.854 51 N CB 0.317 38.825 38.487 0.035 0.000 1.083 51 N HN 0.269 nan 8.380 nan 0.000 0.504 52 Y N 0.695 120.991 120.300 -0.006 0.000 2.420 52 Y HA 0.033 4.583 4.550 -0.000 0.000 0.292 52 Y C 2.125 178.022 175.900 -0.006 0.000 1.119 52 Y CA 0.818 58.910 58.100 -0.013 0.000 1.229 52 Y CB 0.271 38.722 38.460 -0.016 0.000 1.026 52 Y HN 0.065 nan 8.280 nan 0.000 0.554 53 N N 0.602 119.466 118.700 0.273 0.000 2.093 53 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 53 N C 1.829 177.405 175.510 0.110 0.000 1.062 53 N CA 1.607 54.766 53.050 0.180 0.000 0.854 53 N CB -0.474 38.075 38.487 0.102 0.000 1.043 53 N HN 0.334 nan 8.380 nan 0.000 0.438 54 Q N 0.757 120.602 119.800 0.075 0.000 2.389 54 Q HA -0.105 4.235 4.340 -0.000 0.000 0.213 54 Q C 1.878 177.902 176.000 0.041 0.000 0.989 54 Q CA 0.974 56.807 55.803 0.050 0.000 0.891 54 Q CB -0.416 28.345 28.738 0.038 0.000 0.923 54 Q HN 0.483 nan 8.270 nan 0.000 0.455 55 L N 0.013 121.253 121.223 0.028 0.000 1.971 55 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 55 L C 2.075 178.954 176.870 0.015 0.000 1.083 55 L CA 2.043 56.876 54.840 -0.010 0.000 0.753 55 L CB -0.838 41.160 42.059 -0.101 0.000 0.893 55 L HN 0.085 nan 8.230 nan 0.000 0.436 56 K N 0.249 120.638 120.400 -0.017 0.000 2.148 56 K HA -0.283 4.037 4.320 -0.000 0.000 0.213 56 K C 1.881 178.559 176.600 0.129 0.000 1.050 56 K CA 2.319 58.634 56.287 0.047 0.000 0.932 56 K CB -0.339 32.207 32.500 0.077 0.000 0.717 56 K HN 0.611 nan 8.250 nan 0.000 0.462 57 E N -0.241 120.012 120.200 0.088 0.000 2.015 57 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 57 E C 1.656 178.297 176.600 0.068 0.000 0.991 57 E CA 1.323 57.766 56.400 0.072 0.000 0.802 57 E CB -0.243 29.488 29.700 0.052 0.000 0.759 57 E HN 0.395 nan 8.360 nan 0.000 0.447 58 D N -0.192 120.246 120.400 0.064 0.000 2.354 58 D HA -0.153 4.487 4.640 -0.000 0.000 0.216 58 D C 1.470 177.820 176.300 0.084 0.000 0.970 58 D CA 0.824 54.856 54.000 0.054 0.000 0.905 58 D CB -0.055 40.771 40.800 0.043 0.000 0.903 58 D HN 0.247 nan 8.370 nan 0.000 0.508 59 Y N 1.107 121.391 120.300 -0.026 0.000 2.266 59 Y HA 0.062 4.612 4.550 -0.000 0.000 0.294 59 Y C 1.835 177.723 175.900 -0.020 0.000 1.127 59 Y CA 1.091 59.172 58.100 -0.030 0.000 1.140 59 Y CB -0.299 38.132 38.460 -0.048 0.000 1.071 59 Y HN -0.146 nan 8.280 nan 0.000 0.525 60 N N -0.935 117.777 118.700 0.020 0.000 2.166 60 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 60 N C 1.418 176.864 175.510 -0.107 0.000 1.019 60 N CA 1.458 54.454 53.050 -0.091 0.000 0.856 60 N CB -0.253 38.256 38.487 0.037 0.000 0.993 60 N HN 0.221 nan 8.380 nan 0.000 0.426 61 T N 0.157 114.684 114.554 -0.045 0.000 3.228 61 T HA 0.017 4.367 4.350 -0.000 0.000 0.261 61 T C 1.168 175.827 174.700 -0.068 0.000 1.171 61 T CA 0.463 62.539 62.100 -0.040 0.000 1.056 61 T CB -0.013 68.849 68.868 -0.009 0.000 0.938 61 T HN 0.064 nan 8.240 nan 0.000 0.539 62 L N -0.399 120.746 121.223 -0.130 0.000 2.854 62 L HA 0.496 4.836 4.340 -0.000 0.000 0.249 62 L C 1.806 178.548 176.870 -0.212 0.000 1.091 62 L CA 0.522 55.276 54.840 -0.143 0.000 0.935 62 L CB 0.015 42.000 42.059 -0.123 0.000 1.367 62 L HN -0.058 nan 8.230 nan 0.000 0.524 63 K N -0.764 119.436 120.400 -0.333 0.000 2.515 63 K HA -0.056 4.264 4.320 -0.000 0.000 0.196 63 K C 1.490 177.988 176.600 -0.170 0.000 1.038 63 K CA 0.733 56.822 56.287 -0.329 0.000 0.967 63 K CB 0.192 32.432 32.500 -0.433 0.000 0.780 63 K HN 0.127 nan 8.250 nan 0.000 0.483 64 R N -0.114 120.310 120.500 -0.128 0.000 2.049 64 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 64 R C 1.880 178.141 176.300 -0.065 0.000 1.306 64 R CA 0.711 56.764 56.100 -0.079 0.000 1.107 64 R CB -1.079 29.185 30.300 -0.059 0.000 0.996 64 R HN 0.091 nan 8.270 nan 0.000 0.469 65 E N 1.813 121.977 120.200 -0.060 0.000 2.271 65 E HA -0.229 4.121 4.350 -0.000 0.000 0.209 65 E C 1.742 178.316 176.600 -0.045 0.000 1.046 65 E CA 1.451 57.824 56.400 -0.045 0.000 0.840 65 E CB -0.308 29.367 29.700 -0.042 0.000 0.738 65 E HN 0.170 nan 8.360 nan 0.000 0.470 66 L N -0.295 120.893 121.223 -0.059 0.000 2.049 66 L HA -0.024 4.316 4.340 -0.000 0.000 0.203 66 L C 2.385 179.230 176.870 -0.043 0.000 1.074 66 L CA 2.303 57.112 54.840 -0.051 0.000 0.749 66 L CB -1.274 40.746 42.059 -0.065 0.000 0.907 66 L HN 0.200 nan 8.230 nan 0.000 0.439 67 S N -0.434 115.236 115.700 -0.051 0.000 2.372 67 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 67 S C 1.827 176.409 174.600 -0.030 0.000 1.044 67 S CA 1.923 60.100 58.200 -0.039 0.000 1.050 67 S CB -0.751 62.423 63.200 -0.043 0.000 0.901 67 S HN 0.643 nan 8.310 nan 0.000 0.447 68 D N 1.074 121.456 120.400 -0.030 0.000 2.127 68 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 68 D C 2.349 178.637 176.300 -0.020 0.000 1.000 68 D CA 1.206 55.192 54.000 -0.023 0.000 0.839 68 D CB -0.409 40.377 40.800 -0.023 0.000 0.955 68 D HN 0.345 nan 8.370 nan 0.000 0.446 69 R N 1.001 121.488 120.500 -0.021 0.000 2.113 69 R HA -0.140 4.200 4.340 -0.000 0.000 0.244 69 R C 1.774 178.065 176.300 -0.015 0.000 1.142 69 R CA 1.039 57.128 56.100 -0.017 0.000 0.953 69 R CB -0.996 29.294 30.300 -0.018 0.000 0.860 69 R HN 0.391 nan 8.270 nan 0.000 0.438 70 D N 1.046 121.435 120.400 -0.017 0.000 2.205 70 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 70 D C 1.499 177.792 176.300 -0.012 0.000 1.002 70 D CA 1.557 55.548 54.000 -0.015 0.000 0.848 70 D CB -0.437 40.353 40.800 -0.017 0.000 0.975 70 D HN 0.212 nan 8.370 nan 0.000 0.449 71 D N 0.432 120.824 120.400 -0.013 0.000 2.149 71 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 71 D C 1.958 178.252 176.300 -0.010 0.000 1.001 71 D CA 1.140 55.133 54.000 -0.011 0.000 0.849 71 D CB -0.380 40.413 40.800 -0.012 0.000 0.939 71 D HN 0.498 nan 8.370 nan 0.000 0.449 72 E N 0.640 120.834 120.200 -0.010 0.000 2.038 72 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 72 E C 2.143 178.739 176.600 -0.008 0.000 1.000 72 E CA 1.297 57.692 56.400 -0.009 0.000 0.803 72 E CB 0.020 29.715 29.700 -0.009 0.000 0.750 72 E HN 0.020 nan 8.360 nan 0.000 0.448 73 V N 1.059 120.968 119.914 -0.008 0.000 2.439 73 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 73 V C 2.335 178.425 176.094 -0.006 0.000 1.074 73 V CA 2.241 64.537 62.300 -0.007 0.000 1.076 73 V CB -0.582 31.237 31.823 -0.007 0.000 0.664 73 V HN 0.237 nan 8.190 nan 0.000 0.461 74 K N 0.411 120.807 120.400 -0.006 0.000 1.965 74 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 74 K C 2.347 178.944 176.600 -0.005 0.000 1.042 74 K CA 1.658 57.941 56.287 -0.006 0.000 0.950 74 K CB -0.367 32.129 32.500 -0.006 0.000 0.733 74 K HN 0.548 nan 8.250 nan 0.000 0.441 75 R N 0.772 121.269 120.500 -0.005 0.000 2.178 75 R HA -0.233 4.107 4.340 -0.000 0.000 0.257 75 R C 2.060 178.358 176.300 -0.004 0.000 1.163 75 R CA 1.828 57.926 56.100 -0.005 0.000 0.981 75 R CB -1.040 29.257 30.300 -0.005 0.000 0.878 75 R HN 0.051 nan 8.270 nan 0.000 0.454 76 L N 1.010 122.230 121.223 -0.005 0.000 2.012 76 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 76 L C 2.799 179.667 176.870 -0.004 0.000 1.073 76 L CA 1.878 56.715 54.840 -0.004 0.000 0.748 76 L CB -0.485 41.571 42.059 -0.004 0.000 0.891 76 L HN 0.191 nan 8.230 nan 0.000 0.431 77 R N -0.772 119.725 120.500 -0.004 0.000 2.070 77 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 77 R C 2.130 178.428 176.300 -0.003 0.000 1.137 77 R CA 1.556 57.654 56.100 -0.003 0.000 0.945 77 R CB -0.414 29.884 30.300 -0.003 0.000 0.845 77 R HN 0.472 nan 8.270 nan 0.000 0.430 78 E N 0.611 120.809 120.200 -0.003 0.000 2.068 78 E HA -0.253 4.097 4.350 -0.000 0.000 0.207 78 E C 1.710 178.308 176.600 -0.003 0.000 1.032 78 E CA 1.654 58.052 56.400 -0.003 0.000 0.839 78 E CB -0.217 29.481 29.700 -0.003 0.000 0.758 78 E HN 0.365 nan 8.360 nan 0.000 0.457 79 D N 0.567 120.965 120.400 -0.003 0.000 2.104 79 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 79 D C 2.156 178.454 176.300 -0.003 0.000 0.994 79 D CA 0.957 54.956 54.000 -0.003 0.000 0.830 79 D CB -0.273 40.525 40.800 -0.003 0.000 0.959 79 D HN 0.191 nan 8.370 nan 0.000 0.452 80 I N 1.527 122.096 120.570 -0.003 0.000 2.127 80 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 80 I C 2.620 178.735 176.117 -0.002 0.000 1.075 80 I CA 1.104 62.403 61.300 -0.002 0.000 1.334 80 I CB -0.431 37.568 38.000 -0.002 0.000 1.040 80 I HN -0.078 nan 8.210 nan 0.000 0.405 81 A N 1.434 124.253 122.820 -0.002 0.000 1.862 81 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 81 A C 2.280 179.862 177.584 -0.002 0.000 1.251 81 A CA 2.335 54.370 52.037 -0.002 0.000 0.673 81 A CB -0.795 18.203 19.000 -0.002 0.000 0.843 81 A HN 0.285 nan 8.150 nan 0.000 0.458 82 K N -0.474 119.925 120.400 -0.002 0.000 2.117 82 K HA -0.249 4.071 4.320 -0.000 0.000 0.215 82 K C 1.713 178.312 176.600 -0.002 0.000 1.053 82 K CA 1.872 58.158 56.287 -0.002 0.000 0.935 82 K CB -0.755 31.744 32.500 -0.002 0.000 0.719 82 K HN 0.606 nan 8.250 nan 0.000 0.460 83 E N 0.630 120.828 120.200 -0.002 0.000 2.077 83 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 83 E C 1.848 178.447 176.600 -0.002 0.000 0.989 83 E CA 0.614 57.013 56.400 -0.002 0.000 0.800 83 E CB -0.457 29.242 29.700 -0.002 0.000 0.746 83 E HN 0.428 nan 8.360 nan 0.000 0.452 84 N N 1.005 119.704 118.700 -0.002 0.000 2.244 84 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 84 N C 1.776 177.285 175.510 -0.002 0.000 1.016 84 N CA 1.291 54.340 53.050 -0.002 0.000 0.866 84 N CB 0.162 38.648 38.487 -0.002 0.000 0.980 84 N HN 0.036 nan 8.380 nan 0.000 0.430 85 E N 1.449 121.648 120.200 -0.002 0.000 2.007 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 85 E C 2.261 178.860 176.600 -0.002 0.000 0.999 85 E CA 1.030 57.429 56.400 -0.002 0.000 0.811 85 E CB -0.604 29.095 29.700 -0.002 0.000 0.762 85 E HN 0.234 nan 8.360 nan 0.000 0.450 86 L N 0.703 121.925 121.223 -0.002 0.000 2.034 86 L HA -0.292 4.048 4.340 -0.000 0.000 0.217 86 L C 2.778 179.647 176.870 -0.002 0.000 1.077 86 L CA 2.392 57.231 54.840 -0.002 0.000 0.769 86 L CB -1.054 41.004 42.059 -0.002 0.000 0.890 86 L HN 0.348 nan 8.230 nan 0.000 0.435 87 R N -0.534 119.965 120.500 -0.002 0.000 2.113 87 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 87 R C 2.251 178.550 176.300 -0.001 0.000 1.129 87 R CA 2.506 58.605 56.100 -0.001 0.000 0.915 87 R CB -0.427 29.872 30.300 -0.001 0.000 0.837 87 R HN 0.264 nan 8.270 nan 0.000 0.430 88 T N 1.583 116.137 114.554 -0.001 0.000 2.536 88 T HA -0.225 4.125 4.350 -0.000 0.000 0.263 88 T C 1.763 176.462 174.700 -0.002 0.000 1.115 88 T CA 2.014 64.114 62.100 -0.001 0.000 1.180 88 T CB -0.229 68.638 68.868 -0.001 0.000 0.864 88 T HN 0.246 nan 8.240 nan 0.000 0.419 89 K N 1.072 121.471 120.400 -0.002 0.000 2.052 89 K HA -0.145 4.175 4.320 -0.000 0.000 0.215 89 K C 2.451 179.050 176.600 -0.002 0.000 1.053 89 K CA 1.836 58.122 56.287 -0.002 0.000 0.934 89 K CB -1.005 31.494 32.500 -0.002 0.000 0.717 89 K HN 0.464 nan 8.250 nan 0.000 0.450 90 A N 0.742 123.560 122.820 -0.002 0.000 1.968 90 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 90 A C 2.044 179.627 177.584 -0.002 0.000 1.169 90 A CA 1.497 53.533 52.037 -0.002 0.000 0.638 90 A CB -0.280 18.719 19.000 -0.002 0.000 0.812 90 A HN 0.474 nan 8.150 nan 0.000 0.446 91 E N -0.345 119.854 120.200 -0.002 0.000 2.358 91 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 91 E C 1.568 178.167 176.600 -0.001 0.000 1.010 91 E CA 1.004 57.403 56.400 -0.001 0.000 0.856 91 E CB 0.084 29.784 29.700 -0.001 0.000 0.795 91 E HN 0.704 nan 8.360 nan 0.000 0.504 92 E N 0.283 120.482 120.200 -0.002 0.000 2.660 92 E HA -0.040 4.310 4.350 -0.000 0.000 0.216 92 E C 1.119 177.718 176.600 -0.002 0.000 0.986 92 E CA -0.069 56.330 56.400 -0.002 0.000 1.037 92 E CB 0.355 30.054 29.700 -0.002 0.000 1.041 92 E HN 0.270 nan 8.360 nan 0.000 0.480 93 E N 0.177 120.376 120.200 -0.002 0.000 2.170 93 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 93 E C 1.653 178.251 176.600 -0.003 0.000 0.981 93 E CA 0.847 57.245 56.400 -0.003 0.000 0.830 93 E CB 0.201 29.900 29.700 -0.003 0.000 0.775 93 E HN 0.294 nan 8.360 nan 0.000 0.470 94 A N 0.777 123.595 122.820 -0.003 0.000 2.030 94 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 94 A C 1.900 179.483 177.584 -0.002 0.000 1.164 94 A CA 0.855 52.890 52.037 -0.002 0.000 0.697 94 A CB -0.173 18.826 19.000 -0.002 0.000 0.827 94 A HN 0.246 nan 8.150 nan 0.000 0.457 95 D N 0.137 120.536 120.400 -0.002 0.000 2.078 95 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 95 D C 1.919 178.217 176.300 -0.002 0.000 0.990 95 D CA 1.558 55.557 54.000 -0.001 0.000 0.827 95 D CB -0.064 40.735 40.800 -0.001 0.000 0.975 95 D HN 0.464 nan 8.370 nan 0.000 0.451 96 K N 0.673 121.071 120.400 -0.003 0.000 2.044 96 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 96 K C 2.462 179.059 176.600 -0.005 0.000 1.049 96 K CA 0.963 57.248 56.287 -0.004 0.000 0.927 96 K CB -0.370 32.128 32.500 -0.004 0.000 0.713 96 K HN 0.126 nan 8.250 nan 0.000 0.443 97 L N 1.096 122.316 121.223 -0.005 0.000 1.943 97 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 97 L C 1.961 178.828 176.870 -0.007 0.000 1.074 97 L CA 1.862 56.698 54.840 -0.007 0.000 0.759 97 L CB -0.661 41.395 42.059 -0.006 0.000 0.888 97 L HN 0.343 nan 8.230 nan 0.000 0.433 98 N N 0.341 119.038 118.700 -0.004 0.000 2.069 98 N HA -0.318 4.422 4.740 -0.000 0.000 0.196 98 N C 1.803 177.311 175.510 -0.003 0.000 1.024 98 N CA 2.063 55.111 53.050 -0.003 0.000 0.869 98 N CB -0.408 38.078 38.487 -0.001 0.000 1.035 98 N HN 0.400 nan 8.380 nan 0.000 0.434 99 K N 1.170 121.569 120.400 -0.003 0.000 2.063 99 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 99 K C 1.847 178.444 176.600 -0.005 0.000 1.048 99 K CA 1.342 57.628 56.287 -0.003 0.000 0.928 99 K CB -0.055 32.443 32.500 -0.002 0.000 0.713 99 K HN 0.225 nan 8.250 nan 0.000 0.442 100 E N -0.214 119.981 120.200 -0.008 0.000 2.204 100 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 100 E C 1.718 178.308 176.600 -0.017 0.000 0.989 100 E CA 0.659 57.052 56.400 -0.012 0.000 0.824 100 E CB 0.308 30.001 29.700 -0.013 0.000 0.756 100 E HN 0.124 nan 8.360 nan 0.000 0.477 101 V N 0.845 120.750 119.914 -0.016 0.000 2.407 101 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 101 V C 1.984 178.066 176.094 -0.019 0.000 1.041 101 V CA 1.521 63.808 62.300 -0.021 0.000 1.040 101 V CB -0.298 31.516 31.823 -0.016 0.000 0.671 101 V HN 0.241 nan 8.190 nan 0.000 0.455 102 E N -0.138 120.057 120.200 -0.007 0.000 2.070 102 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 102 E C 1.944 178.542 176.600 -0.003 0.000 1.004 102 E CA 1.625 58.026 56.400 0.002 0.000 0.805 102 E CB -0.171 29.533 29.700 0.007 0.000 0.744 102 E HN 0.565 nan 8.360 nan 0.000 0.451 103 D N 0.567 120.962 120.400 -0.009 0.000 2.119 103 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 103 D C 2.093 178.376 176.300 -0.027 0.000 0.987 103 D CA 0.802 54.795 54.000 -0.012 0.000 0.858 103 D CB -0.344 40.449 40.800 -0.013 0.000 1.008 103 D HN 0.010 nan 8.370 nan 0.000 0.450 104 L N 1.048 122.247 121.223 -0.041 0.000 2.077 104 L HA -0.301 4.039 4.340 -0.000 0.000 0.231 104 L C 2.398 179.201 176.870 -0.111 0.000 1.100 104 L CA 2.613 57.412 54.840 -0.069 0.000 0.819 104 L CB -1.481 40.534 42.059 -0.073 0.000 0.913 104 L HN 0.129 nan 8.230 nan 0.000 0.446 105 T N -0.024 114.463 114.554 -0.111 0.000 2.555 105 T HA -0.273 4.077 4.350 -0.000 0.000 0.264 105 T C 1.806 176.454 174.700 -0.086 0.000 1.083 105 T CA 2.332 64.335 62.100 -0.163 0.000 1.179 105 T CB -0.870 67.966 68.868 -0.052 0.000 0.863 105 T HN 0.630 nan 8.240 nan 0.000 0.412 106 A N 0.902 123.732 122.820 0.017 0.000 2.032 106 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 106 A C 2.541 180.155 177.584 0.050 0.000 1.165 106 A CA 2.288 54.366 52.037 0.069 0.000 0.645 106 A CB -0.726 18.304 19.000 0.049 0.000 0.807 106 A HN 0.489 nan 8.150 nan 0.000 0.453 107 S N -0.833 114.867 115.700 0.001 0.000 2.327 107 S HA -0.018 4.452 4.470 -0.000 0.000 0.213 107 S C 1.799 176.396 174.600 -0.006 0.000 1.032 107 S CA 0.873 59.073 58.200 0.001 0.000 0.960 107 S CB -0.615 62.575 63.200 -0.016 0.000 0.900 107 S HN 0.460 nan 8.310 nan 0.000 0.469 108 L N 1.360 122.537 121.223 -0.076 0.000 1.997 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.227 108 L C 2.028 178.877 176.870 -0.034 0.000 1.087 108 L CA 2.009 56.774 54.840 -0.125 0.000 0.797 108 L CB -0.829 41.050 42.059 -0.300 0.000 0.902 108 L HN 0.181 nan 8.230 nan 0.000 0.441 109 F N -0.024 119.926 119.950 -0.001 0.000 2.046 109 F HA -0.255 4.272 4.527 0.000 0.000 0.297 109 F C 2.663 178.463 175.800 -0.001 0.000 1.123 109 F CA 1.782 59.781 58.000 -0.001 0.000 1.199 109 F CB -1.360 37.639 39.000 -0.001 0.000 0.972 109 F HN 0.336 nan 8.300 nan 0.000 0.474 110 D N 0.422 120.949 120.400 0.212 0.000 2.157 110 D HA -0.279 4.361 4.640 -0.000 0.000 0.191 110 D C 2.113 178.461 176.300 0.079 0.000 1.004 110 D CA 1.879 55.945 54.000 0.111 0.000 0.854 110 D CB -0.283 40.561 40.800 0.074 0.000 0.936 110 D HN 0.505 nan 8.370 nan 0.000 0.446 111 E N -0.313 119.926 120.200 0.065 0.000 2.150 111 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 111 E C 2.002 178.635 176.600 0.055 0.000 0.985 111 E CA 0.953 57.379 56.400 0.044 0.000 0.814 111 E CB -0.085 29.630 29.700 0.025 0.000 0.752 111 E HN 0.315 nan 8.360 nan 0.000 0.466 112 A N 1.291 124.164 122.820 0.087 0.000 1.835 112 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 112 A C 1.992 179.624 177.584 0.080 0.000 1.199 112 A CA 1.781 53.876 52.037 0.098 0.000 0.615 112 A CB -0.956 18.150 19.000 0.177 0.000 0.838 112 A HN 0.276 nan 8.150 nan 0.000 0.444 113 N N 0.660 119.415 118.700 0.092 0.000 2.096 113 N HA -0.160 4.580 4.740 -0.000 0.000 0.195 113 N C 1.077 176.606 175.510 0.031 0.000 1.017 113 N CA 1.156 54.234 53.050 0.047 0.000 0.870 113 N CB -0.571 37.937 38.487 0.035 0.000 1.024 113 N HN 0.667 nan 8.380 nan 0.000 0.434 117 A N 0.686 123.512 122.820 0.010 0.000 1.829 117 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 117 A C 1.535 179.124 177.584 0.008 0.000 1.207 117 A CA 2.611 54.650 52.037 0.003 0.000 0.622 117 A CB -1.012 17.987 19.000 -0.002 0.000 0.846 117 A HN 0.574 nan 8.150 nan 0.000 0.447 118 D N -0.159 120.247 120.400 0.009 0.000 2.382 118 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 118 D C 1.929 178.241 176.300 0.020 0.000 1.026 118 D CA 1.895 55.903 54.000 0.013 0.000 0.913 118 D CB -0.279 40.529 40.800 0.013 0.000 0.894 118 D HN 0.501 nan 8.370 nan 0.000 0.453 119 A N 0.501 123.334 122.820 0.022 0.000 1.831 119 A HA -0.111 4.209 4.320 -0.000 0.000 0.213 119 A C 2.081 179.687 177.584 0.038 0.000 1.223 119 A CA 1.270 53.324 52.037 0.028 0.000 0.604 119 A CB -0.431 18.584 19.000 0.025 0.000 0.878 119 A HN 0.089 nan 8.150 nan 0.000 0.450 120 R N 0.013 120.534 120.500 0.035 0.000 2.165 120 R HA -0.252 4.088 4.340 -0.000 0.000 0.254 120 R C 2.219 178.560 176.300 0.068 0.000 1.153 120 R CA 2.063 58.191 56.100 0.047 0.000 0.971 120 R CB -0.469 29.846 30.300 0.024 0.000 0.878 120 R HN 0.526 nan 8.270 nan 0.000 0.449 121 K N 0.714 121.138 120.400 0.041 0.000 1.984 121 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 121 K C 2.107 178.762 176.600 0.092 0.000 1.046 121 K CA 1.499 57.813 56.287 0.045 0.000 0.934 121 K CB -0.063 32.444 32.500 0.012 0.000 0.717 121 K HN 0.261 nan 8.250 nan 0.000 0.438 122 E N 0.817 121.055 120.200 0.063 0.000 2.118 122 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 122 E C 2.029 178.671 176.600 0.070 0.000 0.992 122 E CA 1.126 57.561 56.400 0.059 0.000 0.804 122 E CB 0.013 29.735 29.700 0.038 0.000 0.741 122 E HN 0.204 nan 8.360 nan 0.000 0.458 123 K N 0.495 120.940 120.400 0.076 0.000 2.057 123 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 123 K C 2.112 178.766 176.600 0.090 0.000 1.050 123 K CA 1.146 57.474 56.287 0.068 0.000 0.935 123 K CB -0.206 32.332 32.500 0.064 0.000 0.715 123 K HN 0.143 nan 8.250 nan 0.000 0.439 124 Y N 1.204 121.505 120.300 0.001 0.000 2.274 124 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 124 Y C 1.912 177.813 175.900 0.001 0.000 1.145 124 Y CA 1.374 59.474 58.100 0.001 0.000 1.203 124 Y CB -0.300 38.160 38.460 0.000 0.000 0.984 124 Y HN 0.219 nan 8.280 nan 0.000 0.533 125 A N 0.945 123.840 122.820 0.125 0.000 1.827 125 A HA -0.267 4.053 4.320 -0.000 0.000 0.215 125 A C 2.303 179.859 177.584 -0.048 0.000 1.212 125 A CA 1.888 53.952 52.037 0.044 0.000 0.624 125 A CB -1.476 17.561 19.000 0.063 0.000 0.853 125 A HN 0.629 nan 8.150 nan 0.000 0.450 126 I N -0.544 120.013 120.570 -0.021 0.000 2.300 126 I HA -0.325 3.845 4.170 -0.000 0.000 0.252 126 I C 2.267 178.340 176.117 -0.073 0.000 1.119 126 I CA 2.599 63.878 61.300 -0.036 0.000 1.384 126 I CB -0.206 37.785 38.000 -0.015 0.000 1.062 126 I HN 0.580 nan 8.210 nan 0.000 0.426 127 E N 1.180 121.317 120.200 -0.104 0.000 2.130 127 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 127 E C 1.909 178.390 176.600 -0.199 0.000 0.998 127 E CA 1.942 58.250 56.400 -0.153 0.000 0.806 127 E CB -0.303 29.268 29.700 -0.215 0.000 0.738 127 E HN 0.678 nan 8.360 nan 0.000 0.459 128 I N -0.691 119.731 120.570 -0.247 0.000 2.235 128 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 128 I C 1.841 177.892 176.117 -0.110 0.000 1.085 128 I CA 0.498 61.675 61.300 -0.206 0.000 1.378 128 I CB -0.141 37.733 38.000 -0.210 0.000 1.076 128 I HN 0.148 nan 8.210 nan 0.000 0.415 129 L N 0.741 121.916 121.223 -0.080 0.000 2.129 129 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 129 L C 1.372 178.215 176.870 -0.045 0.000 1.087 129 L CA 1.609 56.419 54.840 -0.049 0.000 0.757 129 L CB -1.053 40.986 42.059 -0.034 0.000 0.896 129 L HN 0.245 nan 8.230 nan 0.000 0.434 130 N N -0.785 117.883 118.700 -0.053 0.000 2.466 130 N HA -0.022 4.718 4.740 -0.000 0.000 0.211 130 N C 1.274 176.757 175.510 -0.045 0.000 1.256 130 N CA 0.376 53.401 53.050 -0.042 0.000 0.840 130 N CB 0.093 38.555 38.487 -0.040 0.000 1.079 130 N HN 0.386 nan 8.380 nan 0.000 0.466 131 K N -0.703 119.668 120.400 -0.049 0.000 2.703 131 K HA 0.252 4.572 4.320 -0.000 0.000 0.196 131 K C 1.166 177.745 176.600 -0.035 0.000 1.457 131 K CA -0.181 56.079 56.287 -0.046 0.000 1.115 131 K CB 0.471 32.934 32.500 -0.062 0.000 1.661 131 K HN -0.111 nan 8.250 nan 0.000 0.552 132 R N 0.663 121.141 120.500 -0.037 0.000 2.341 132 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 132 R C 0.894 177.181 176.300 -0.021 0.000 1.082 132 R CA 0.771 56.855 56.100 -0.027 0.000 1.017 132 R CB 0.135 30.420 30.300 -0.026 0.000 0.860 132 R HN 0.095 nan 8.270 nan 0.000 0.473 133 L N -2.639 118.571 121.223 -0.022 0.000 2.694 133 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 133 L C 1.981 178.841 176.870 -0.016 0.000 1.048 133 L CA 0.915 55.744 54.840 -0.017 0.000 0.887 133 L CB -0.442 41.607 42.059 -0.016 0.000 1.265 133 L HN -0.160 nan 8.230 nan 0.000 0.492 134 T N -0.595 113.947 114.554 -0.019 0.000 3.052 134 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 134 T C 1.505 176.197 174.700 -0.015 0.000 1.147 134 T CA 1.745 63.835 62.100 -0.017 0.000 1.089 134 T CB 0.240 69.096 68.868 -0.020 0.000 0.875 134 T HN 0.420 nan 8.240 nan 0.000 0.541 135 E N -0.205 119.986 120.200 -0.015 0.000 2.067 135 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 135 E C 2.126 178.720 176.600 -0.010 0.000 0.950 135 E CA 0.051 56.444 56.400 -0.013 0.000 0.872 135 E CB -0.336 29.355 29.700 -0.014 0.000 0.877 135 E HN 0.388 nan 8.360 nan 0.000 0.470 136 Q N 0.332 120.125 119.800 -0.011 0.000 2.315 136 Q HA -0.252 4.088 4.340 -0.000 0.000 0.213 136 Q C 2.053 178.049 176.000 -0.008 0.000 0.994 136 Q CA 1.437 57.235 55.803 -0.009 0.000 0.906 136 Q CB -0.047 28.685 28.738 -0.009 0.000 0.918 136 Q HN 0.298 nan 8.270 nan 0.000 0.427 137 L N 0.314 121.532 121.223 -0.008 0.000 2.013 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 137 L C 2.500 179.366 176.870 -0.006 0.000 1.081 137 L CA 1.776 56.612 54.840 -0.007 0.000 0.751 137 L CB -0.589 41.465 42.059 -0.008 0.000 0.901 137 L HN 0.096 nan 8.230 nan 0.000 0.440 138 R N -0.350 120.146 120.500 -0.007 0.000 2.185 138 R HA -0.231 4.109 4.340 -0.000 0.000 0.247 138 R C 2.140 178.437 176.300 -0.005 0.000 1.159 138 R CA 1.684 57.781 56.100 -0.006 0.000 0.988 138 R CB -0.371 29.925 30.300 -0.006 0.000 0.871 138 R HN 0.539 nan 8.270 nan 0.000 0.458 139 E N 1.299 121.495 120.200 -0.005 0.000 2.012 139 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 139 E C 1.534 178.132 176.600 -0.004 0.000 1.007 139 E CA 1.644 58.041 56.400 -0.005 0.000 0.816 139 E CB -0.079 29.618 29.700 -0.005 0.000 0.762 139 E HN 0.332 nan 8.360 nan 0.000 0.451 140 K N 0.798 121.195 120.400 -0.004 0.000 2.280 140 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 140 K C 1.982 178.580 176.600 -0.003 0.000 1.047 140 K CA 1.066 57.351 56.287 -0.004 0.000 0.942 140 K CB -0.159 32.338 32.500 -0.004 0.000 0.739 140 K HN 0.263 nan 8.250 nan 0.000 0.457 141 D N 0.555 120.953 120.400 -0.003 0.000 2.123 141 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 141 D C 1.745 178.043 176.300 -0.002 0.000 0.992 141 D CA 1.407 55.405 54.000 -0.003 0.000 0.833 141 D CB 0.183 40.981 40.800 -0.003 0.000 0.954 141 D HN 0.045 nan 8.370 nan 0.000 0.455 142 T N -0.053 114.499 114.554 -0.002 0.000 2.937 142 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 142 T C 1.960 176.659 174.700 -0.002 0.000 1.051 142 T CA 0.163 62.262 62.100 -0.002 0.000 1.141 142 T CB -0.254 68.613 68.868 -0.002 0.000 0.879 142 T HN 0.143 nan 8.240 nan 0.000 0.459 143 L N 0.765 121.987 121.223 -0.002 0.000 2.633 143 L HA 0.126 4.466 4.340 -0.000 0.000 0.235 143 L C 1.764 178.632 176.870 -0.002 0.000 1.163 143 L CA 0.438 55.277 54.840 -0.002 0.000 0.859 143 L CB -0.181 41.877 42.059 -0.002 0.000 0.973 143 L HN 0.314 nan 8.230 nan 0.000 0.451 144 L N -0.989 120.233 121.223 -0.002 0.000 2.117 144 L HA -0.096 4.244 4.340 -0.000 0.000 0.200 144 L C 2.047 178.917 176.870 -0.001 0.000 1.110 144 L CA 1.128 55.967 54.840 -0.001 0.000 0.774 144 L CB -0.658 41.401 42.059 -0.001 0.000 0.934 144 L HN 0.265 nan 8.230 nan 0.000 0.456 145 D N 0.015 120.414 120.400 -0.000 0.000 2.242 145 D HA -0.299 4.341 4.640 -0.000 0.000 0.190 145 D C 1.891 178.192 176.300 0.000 0.000 1.012 145 D CA 2.446 56.446 54.000 0.000 0.000 0.875 145 D CB -0.622 40.178 40.800 0.000 0.000 0.922 145 D HN 0.478 nan 8.370 nan 0.000 0.448 146 T N -0.354 114.200 114.554 -0.000 0.000 2.684 146 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 146 T C 2.178 176.878 174.700 -0.001 0.000 1.036 146 T CA 1.096 63.195 62.100 -0.001 0.000 1.148 146 T CB -0.602 68.265 68.868 -0.001 0.000 0.863 146 T HN 0.026 nan 8.240 nan 0.000 0.436 147 L N 1.357 122.579 121.223 -0.001 0.000 2.141 147 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 147 L C 3.042 179.911 176.870 -0.001 0.000 1.094 147 L CA 1.798 56.636 54.840 -0.002 0.000 0.763 147 L CB -1.042 41.016 42.059 -0.002 0.000 0.908 147 L HN 0.373 nan 8.230 nan 0.000 0.437 148 T N -0.508 114.046 114.554 0.000 0.000 2.788 148 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 148 T C 1.842 176.543 174.700 0.002 0.000 1.044 148 T CA 1.697 63.798 62.100 0.001 0.000 1.139 148 T CB -0.249 68.620 68.868 0.002 0.000 0.867 148 T HN 0.392 nan 8.240 nan 0.000 0.454 149 L N 0.602 121.826 121.223 0.002 0.000 2.068 149 L HA 0.039 4.379 4.340 -0.000 0.000 0.204 149 L C 2.320 179.191 176.870 0.002 0.000 1.076 149 L CA 1.227 56.069 54.840 0.003 0.000 0.753 149 L CB -0.521 41.540 42.059 0.003 0.000 0.910 149 L HN 0.120 nan 8.230 nan 0.000 0.439 150 Q N 0.251 120.051 119.800 -0.001 0.000 2.528 150 Q HA -0.179 4.161 4.340 -0.000 0.000 0.217 150 Q C 1.789 177.786 176.000 -0.005 0.000 0.988 150 Q CA 1.260 57.061 55.803 -0.003 0.000 0.900 150 Q CB -0.174 28.561 28.738 -0.004 0.000 0.947 150 Q HN 0.638 nan 8.270 nan 0.000 0.502 151 L N -0.317 120.904 121.223 -0.003 0.000 2.228 151 L HA -0.062 4.278 4.340 -0.000 0.000 0.196 151 L C 2.038 178.907 176.870 -0.001 0.000 1.162 151 L CA 0.370 55.207 54.840 -0.004 0.000 0.801 151 L CB -0.411 41.648 42.059 -0.000 0.000 0.983 151 L HN -0.032 nan 8.230 nan 0.000 0.471 152 K N 0.419 120.824 120.400 0.010 0.000 2.184 152 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 152 K C 1.770 178.383 176.600 0.021 0.000 1.048 152 K CA 2.023 58.323 56.287 0.022 0.000 0.931 152 K CB -0.381 32.131 32.500 0.021 0.000 0.718 152 K HN 0.291 nan 8.250 nan 0.000 0.465 153 N N 0.509 119.214 118.700 0.009 0.000 2.173 153 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 153 N C 1.395 176.901 175.510 -0.007 0.000 1.025 153 N CA 0.629 53.682 53.050 0.006 0.000 0.852 153 N CB -0.153 38.335 38.487 0.003 0.000 0.998 153 N HN 0.033 nan 8.380 nan 0.000 0.427 154 L N 0.714 121.927 121.223 -0.017 0.000 2.599 154 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 154 L C 1.260 178.090 176.870 -0.065 0.000 1.141 154 L CA 1.059 55.879 54.840 -0.034 0.000 0.877 154 L CB -0.124 41.918 42.059 -0.029 0.000 1.009 154 L HN -0.095 nan 8.230 nan 0.000 0.447 155 K N -0.846 119.516 120.400 -0.063 0.000 2.242 155 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 155 K C 1.796 178.265 176.600 -0.218 0.000 1.050 155 K CA 0.247 56.454 56.287 -0.133 0.000 0.981 155 K CB 0.156 32.637 32.500 -0.031 0.000 0.795 155 K HN 0.145 nan 8.250 nan 0.000 0.477 156 K N 1.115 121.500 120.400 -0.026 0.000 2.062 156 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 156 K C 1.307 177.904 176.600 -0.005 0.000 1.051 156 K CA 0.348 56.679 56.287 0.075 0.000 0.941 156 K CB -0.238 32.311 32.500 0.083 0.000 0.719 156 K HN -0.105 nan 8.250 nan 0.000 0.440 160 S N -0.166 115.577 115.700 0.071 0.000 2.336 160 S HA -0.026 4.444 4.470 -0.000 0.000 0.216 160 S C 1.100 175.724 174.600 0.041 0.000 1.032 160 S CA 0.025 58.252 58.200 0.045 0.000 0.973 160 S CB 0.056 63.267 63.200 0.018 0.000 0.888 160 S HN 0.145 nan 8.310 nan 0.000 0.455 161 L N 4.142 125.386 121.223 0.035 0.000 2.600 161 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 161 L C -0.465 176.426 176.870 0.034 0.000 1.139 161 L CA 0.004 54.861 54.840 0.028 0.000 0.933 161 L CB -0.664 41.408 42.059 0.021 0.000 1.266 161 L HN 0.222 nan 8.230 nan 0.000 0.471 162 D N 0.000 120.416 120.400 0.026 0.000 6.856 162 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 162 D CA 0.000 54.013 54.000 0.021 0.000 0.868 162 D CB 0.000 40.809 40.800 0.015 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683