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 1xch_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYNEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.867 174.900 -0.055 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 L N 2.051 123.231 121.223 -0.072 0.000 2.341 2 L HA 0.709 5.052 4.340 0.005 0.000 0.267 2 L C 0.798 177.635 176.870 -0.055 0.000 1.009 2 L CA -0.626 54.046 54.840 -0.279 0.000 0.819 2 L CB 2.082 43.546 42.059 -0.991 0.000 1.323 2 L HN 0.525 nan 8.230 nan 0.000 0.425 3 S N -1.015 114.652 115.700 -0.055 0.000 2.624 3 S HA 0.143 4.616 4.470 0.005 0.000 0.263 3 S C 0.660 175.357 174.600 0.161 0.000 1.287 3 S CA -0.472 57.763 58.200 0.057 0.000 0.990 3 S CB 0.762 63.973 63.200 0.019 0.000 0.950 3 S HN 0.726 nan 8.310 nan 0.000 0.561 4 D N 0.983 121.488 120.400 0.175 0.000 2.219 4 D HA -0.038 4.605 4.640 0.005 0.000 0.205 4 D C 1.920 178.319 176.300 0.165 0.000 0.970 4 D CA 1.159 55.293 54.000 0.223 0.000 0.851 4 D CB -0.609 40.279 40.800 0.147 0.000 0.943 4 D HN 0.783 nan 8.370 nan 0.000 0.488 5 G N 0.723 109.578 108.800 0.091 0.000 2.422 5 G HA2 -0.239 3.724 3.960 0.005 0.000 0.218 5 G HA3 -0.239 3.724 3.960 0.005 0.000 0.218 5 G C 1.561 176.488 174.900 0.044 0.000 1.146 5 G CA 0.447 45.583 45.100 0.060 0.000 0.769 5 G HN 0.335 nan 8.290 nan 0.000 0.547 6 E N -0.529 119.667 120.200 -0.007 0.000 2.107 6 E HA -0.084 4.269 4.350 0.005 0.000 0.191 6 E C 2.167 178.719 176.600 -0.080 0.000 0.982 6 E CA 0.440 56.782 56.400 -0.097 0.000 0.809 6 E CB -0.176 29.389 29.700 -0.225 0.000 0.756 6 E HN 0.692 nan 8.360 nan 0.000 0.459 7 W N 1.770 123.083 121.300 0.022 0.000 2.358 7 W HA -0.197 4.469 4.660 0.010 0.000 0.303 7 W C 2.603 179.135 176.519 0.022 0.000 1.208 7 W CA 1.065 58.422 57.345 0.020 0.000 1.274 7 W CB -0.049 29.424 29.460 0.020 0.000 1.138 7 W HN 0.155 nan 8.180 nan 0.000 0.515 8 Q N 0.159 120.110 119.800 0.251 0.000 2.061 8 Q HA -0.285 4.059 4.340 0.005 0.000 0.204 8 Q C 2.275 178.351 176.000 0.127 0.000 0.984 8 Q CA 1.672 57.569 55.803 0.156 0.000 0.846 8 Q CB -0.270 28.534 28.738 0.110 0.000 0.902 8 Q HN 0.284 nan 8.270 nan 0.000 0.421 9 Q N -0.325 119.534 119.800 0.098 0.000 2.030 9 Q HA -0.152 4.192 4.340 0.005 0.000 0.204 9 Q C 2.312 178.380 176.000 0.113 0.000 0.986 9 Q CA 1.651 57.503 55.803 0.081 0.000 0.843 9 Q CB -0.449 28.316 28.738 0.045 0.000 0.904 9 Q HN 0.331 nan 8.270 nan 0.000 0.420 10 V N 1.584 121.572 119.914 0.123 0.000 2.282 10 V HA -0.266 3.857 4.120 0.005 0.000 0.249 10 V C 2.438 178.655 176.094 0.205 0.000 1.057 10 V CA 1.636 64.031 62.300 0.159 0.000 1.032 10 V CB -0.643 31.281 31.823 0.167 0.000 0.645 10 V HN 0.286 nan 8.190 nan 0.000 0.447 11 L N 0.027 121.373 121.223 0.206 0.000 2.156 11 L HA -0.116 4.227 4.340 0.005 0.000 0.208 11 L C 2.392 179.362 176.870 0.166 0.000 1.095 11 L CA 1.655 56.611 54.840 0.193 0.000 0.770 11 L CB -0.697 41.452 42.059 0.149 0.000 0.914 11 L HN 0.457 nan 8.230 nan 0.000 0.439 12 N N 0.213 118.986 118.700 0.122 0.000 2.084 12 N HA -0.163 4.580 4.740 0.005 0.000 0.190 12 N C 1.709 177.245 175.510 0.043 0.000 1.030 12 N CA 1.408 54.502 53.050 0.073 0.000 0.849 12 N CB -0.071 38.453 38.487 0.061 0.000 1.012 12 N HN -0.000 nan 8.380 nan 0.000 0.423 13 V N -0.150 119.803 119.914 0.065 0.000 2.343 13 V HA -0.199 3.924 4.120 0.005 0.000 0.247 13 V C 2.011 178.073 176.094 -0.053 0.000 1.051 13 V CA 1.592 63.882 62.300 -0.016 0.000 1.036 13 V CB -0.867 30.985 31.823 0.049 0.000 0.654 13 V HN 0.520 nan 8.190 nan 0.000 0.451 14 W N 1.219 122.449 121.300 -0.117 0.000 2.364 14 W HA -0.149 4.513 4.660 0.004 0.000 0.281 14 W C 2.136 178.564 176.519 -0.151 0.000 1.219 14 W CA 1.362 58.626 57.345 -0.136 0.000 1.220 14 W CB -0.294 29.123 29.460 -0.072 0.000 1.127 14 W HN 0.395 nan 8.180 nan 0.000 0.556 15 G N 0.912 109.674 108.800 -0.063 0.000 2.442 15 G HA2 -0.308 3.656 3.960 0.005 0.000 0.219 15 G HA3 -0.308 3.656 3.960 0.005 0.000 0.219 15 G C 1.547 176.296 174.900 -0.253 0.000 1.141 15 G CA 1.040 46.065 45.100 -0.124 0.000 0.763 15 G HN 0.263 nan 8.290 nan 0.000 0.554 16 K N 0.017 120.220 120.400 -0.327 0.000 2.057 16 K HA -0.014 4.309 4.320 0.005 0.000 0.207 16 K C 2.495 178.773 176.600 -0.536 0.000 1.049 16 K CA 1.154 57.207 56.287 -0.389 0.000 0.931 16 K CB -0.278 31.836 32.500 -0.643 0.000 0.714 16 K HN 0.239 nan 8.250 nan 0.000 0.440 17 V N 1.896 121.280 119.914 -0.884 0.000 2.515 17 V HA -0.180 3.943 4.120 0.005 0.000 0.250 17 V C 1.888 177.476 176.094 -0.844 0.000 1.058 17 V CA 1.626 63.164 62.300 -1.270 0.000 1.064 17 V CB -0.455 30.390 31.823 -1.629 0.000 0.675 17 V HN 0.304 nan 8.190 nan 0.000 0.461 18 E N 0.430 120.225 120.200 -0.675 0.000 2.274 18 E HA -0.074 4.279 4.350 0.005 0.000 0.194 18 E C 2.255 178.734 176.600 -0.202 0.000 0.996 18 E CA 0.968 57.148 56.400 -0.366 0.000 0.840 18 E CB -0.180 29.376 29.700 -0.241 0.000 0.772 18 E HN 0.612 nan 8.360 nan 0.000 0.491 19 A N 1.196 123.905 122.820 -0.184 0.000 2.066 19 A HA -0.120 4.203 4.320 0.005 0.000 0.218 19 A C 0.907 178.472 177.584 -0.032 0.000 1.157 19 A CA 1.065 53.056 52.037 -0.075 0.000 0.670 19 A CB 0.284 19.261 19.000 -0.039 0.000 0.804 19 A HN 0.100 nan 8.150 nan 0.000 0.453 20 D N -1.196 119.193 120.400 -0.018 0.000 2.934 20 D HA 0.144 4.787 4.640 0.005 0.000 0.249 20 D C 0.826 177.178 176.300 0.088 0.000 1.293 20 D CA -0.199 53.835 54.000 0.057 0.000 0.812 20 D CB -0.464 40.393 40.800 0.096 0.000 1.439 20 D HN 0.283 nan 8.370 nan 0.000 0.555 21 I N -0.676 119.875 120.570 -0.033 0.000 2.226 21 I HA -0.070 4.103 4.170 0.005 0.000 0.245 21 I C 1.967 178.081 176.117 -0.005 0.000 1.100 21 I CA 1.329 62.593 61.300 -0.061 0.000 1.374 21 I CB -0.303 37.658 38.000 -0.065 0.000 1.057 21 I HN 0.162 nan 8.210 nan 0.000 0.413 22 A N 1.841 124.660 122.820 -0.002 0.000 1.898 22 A HA 0.016 4.339 4.320 0.005 0.000 0.216 22 A C 2.433 180.004 177.584 -0.021 0.000 1.181 22 A CA 1.763 53.795 52.037 -0.007 0.000 0.620 22 A CB -1.616 17.380 19.000 -0.006 0.000 0.819 22 A HN 0.556 nan 8.150 nan 0.000 0.442 23 G N -1.309 107.472 108.800 -0.032 0.000 2.402 23 G HA2 -0.194 3.769 3.960 0.005 0.000 0.216 23 G HA3 -0.194 3.769 3.960 0.005 0.000 0.216 23 G C 1.385 176.204 174.900 -0.135 0.000 1.162 23 G CA 1.264 46.306 45.100 -0.098 0.000 0.777 23 G HN 0.681 nan 8.290 nan 0.000 0.539 24 H N 0.109 119.114 119.070 -0.109 0.000 2.357 24 H HA 0.059 4.617 4.556 0.004 0.000 0.301 24 H C 2.824 178.087 175.328 -0.109 0.000 1.082 24 H CA 1.310 57.286 56.048 -0.119 0.000 1.342 24 H CB -0.307 29.355 29.762 -0.166 0.000 1.389 24 H HN 0.349 nan 8.280 nan 0.000 0.511 25 G N 0.038 108.849 108.800 0.018 0.000 2.421 25 G HA2 -0.318 3.645 3.960 0.005 0.000 0.216 25 G HA3 -0.318 3.645 3.960 0.005 0.000 0.216 25 G C 1.573 176.426 174.900 -0.078 0.000 1.171 25 G CA 0.795 45.878 45.100 -0.028 0.000 0.775 25 G HN 0.427 nan 8.290 nan 0.000 0.543 26 Q N 0.174 119.923 119.800 -0.085 0.000 2.030 26 Q HA -0.161 4.182 4.340 0.005 0.000 0.204 26 Q C 2.393 178.304 176.000 -0.148 0.000 0.986 26 Q CA 1.787 57.517 55.803 -0.123 0.000 0.843 26 Q CB -0.227 28.452 28.738 -0.099 0.000 0.904 26 Q HN 0.626 nan 8.270 nan 0.000 0.420 27 E N -0.473 119.653 120.200 -0.123 0.000 2.106 27 E HA -0.140 4.213 4.350 0.005 0.000 0.192 27 E C 2.127 178.663 176.600 -0.108 0.000 0.984 27 E CA 1.157 57.488 56.400 -0.114 0.000 0.806 27 E CB 0.137 29.770 29.700 -0.113 0.000 0.750 27 E HN 0.221 nan 8.360 nan 0.000 0.458 28 V N 1.603 121.462 119.914 -0.092 0.000 2.261 28 V HA -0.267 3.856 4.120 0.005 0.000 0.246 28 V C 2.323 178.297 176.094 -0.200 0.000 1.047 28 V CA 1.545 63.796 62.300 -0.082 0.000 1.015 28 V CB -0.445 31.361 31.823 -0.028 0.000 0.642 28 V HN 0.268 nan 8.190 nan 0.000 0.446 29 L N -0.728 120.307 121.223 -0.314 0.000 2.083 29 L HA -0.155 4.188 4.340 0.005 0.000 0.209 29 L C 2.352 178.761 176.870 -0.767 0.000 1.083 29 L CA 1.516 55.940 54.840 -0.694 0.000 0.752 29 L CB -0.543 41.077 42.059 -0.731 0.000 0.899 29 L HN 0.273 nan 8.230 nan 0.000 0.433 30 I N -0.286 120.046 120.570 -0.396 0.000 2.315 30 I HA -0.263 3.910 4.170 0.005 0.000 0.248 30 I C 2.814 178.829 176.117 -0.171 0.000 1.117 30 I CA 0.858 62.021 61.300 -0.229 0.000 1.404 30 I CB -0.235 37.684 38.000 -0.134 0.000 1.071 30 I HN 0.226 nan 8.210 nan 0.000 0.419 31 R N 1.533 121.933 120.500 -0.167 0.000 2.081 31 R HA -0.189 4.154 4.340 0.005 0.000 0.235 31 R C 2.140 178.371 176.300 -0.114 0.000 1.131 31 R CA 1.603 57.623 56.100 -0.132 0.000 0.960 31 R CB -0.826 29.413 30.300 -0.103 0.000 0.856 31 R HN 0.269 nan 8.270 nan 0.000 0.436 32 L N -0.323 120.819 121.223 -0.135 0.000 1.994 32 L HA -0.069 4.274 4.340 0.005 0.000 0.208 32 L C 1.827 178.762 176.870 0.108 0.000 1.071 32 L CA 1.802 56.636 54.840 -0.011 0.000 0.745 32 L CB -0.644 41.353 42.059 -0.102 0.000 0.892 32 L HN 0.136 nan 8.230 nan 0.000 0.431 33 F N -0.015 119.918 119.950 -0.029 0.000 2.186 33 F HA -0.127 4.403 4.527 0.005 0.000 0.299 33 F C 2.718 178.470 175.800 -0.080 0.000 1.090 33 F CA 1.419 59.388 58.000 -0.052 0.000 1.307 33 F CB -2.013 36.926 39.000 -0.102 0.000 1.019 33 F HN 0.354 nan 8.300 nan 0.000 0.489 34 T N -2.941 111.656 114.554 0.072 0.000 2.937 34 T HA 0.081 4.434 4.350 0.005 0.000 0.260 34 T C 2.345 176.974 174.700 -0.118 0.000 1.051 34 T CA 1.026 63.110 62.100 -0.026 0.000 1.141 34 T CB -0.979 67.859 68.868 -0.050 0.000 0.879 34 T HN 0.225 nan 8.240 nan 0.000 0.459 35 G N 0.584 109.268 108.800 -0.193 0.000 2.430 35 G HA2 -0.010 3.954 3.960 0.005 0.000 0.216 35 G HA3 -0.010 3.954 3.960 0.005 0.000 0.216 35 G C 0.649 175.122 174.900 -0.711 0.000 1.146 35 G CA 0.150 44.980 45.100 -0.450 0.000 0.793 35 G HN 0.680 nan 8.290 nan 0.000 0.537 36 H N -0.239 118.732 119.070 -0.165 0.000 2.488 36 H HA 0.210 4.768 4.556 0.003 0.000 0.237 36 H C -2.018 173.273 175.328 -0.061 0.000 1.395 36 H CA -1.425 54.507 56.048 -0.193 0.000 1.491 36 H CB 1.846 31.372 29.762 -0.394 0.000 1.567 36 H HN 0.103 nan 8.280 nan 0.000 0.508 37 P HA -0.217 nan 4.420 nan 0.000 0.218 37 P C 1.751 179.073 177.300 0.037 0.000 1.146 37 P CA 1.211 64.327 63.100 0.027 0.000 0.813 37 P CB 0.421 32.121 31.700 -0.000 0.000 0.778 38 E N -0.196 120.040 120.200 0.060 0.000 2.204 38 E HA -0.154 4.199 4.350 0.005 0.000 0.194 38 E C 1.501 178.127 176.600 0.044 0.000 0.989 38 E CA 1.939 58.387 56.400 0.080 0.000 0.824 38 E CB -1.737 28.058 29.700 0.159 0.000 0.756 38 E HN 0.328 nan 8.360 nan 0.000 0.477 39 T N -0.223 114.310 114.554 -0.036 0.000 2.867 39 T HA -0.123 4.230 4.350 0.005 0.000 0.268 39 T C 2.014 176.839 174.700 0.208 0.000 1.057 39 T CA 0.979 63.078 62.100 -0.003 0.000 1.136 39 T CB -0.469 68.427 68.868 0.046 0.000 0.874 39 T HN 0.093 nan 8.240 nan 0.000 0.466 40 L N 1.587 122.819 121.223 0.015 0.000 2.043 40 L HA -0.061 4.282 4.340 0.005 0.000 0.212 40 L C 2.458 179.324 176.870 -0.006 0.000 1.075 40 L CA 1.809 56.476 54.840 -0.289 0.000 0.752 40 L CB -0.745 41.073 42.059 -0.401 0.000 0.891 40 L HN 0.178 nan 8.230 nan 0.000 0.432 41 E N -0.318 119.909 120.200 0.043 0.000 2.401 41 E HA -0.161 4.192 4.350 0.005 0.000 0.199 41 E C 1.781 178.435 176.600 0.091 0.000 1.023 41 E CA 0.491 56.931 56.400 0.067 0.000 0.859 41 E CB -0.151 29.593 29.700 0.075 0.000 0.780 41 E HN 0.487 nan 8.360 nan 0.000 0.523 42 K N -0.113 120.362 120.400 0.124 0.000 2.459 42 K HA 0.057 4.380 4.320 0.005 0.000 0.193 42 K C 0.020 176.514 176.600 -0.177 0.000 1.030 42 K CA 0.112 56.399 56.287 0.001 0.000 1.026 42 K CB 0.111 32.618 32.500 0.012 0.000 0.809 42 K HN 0.048 nan 8.250 nan 0.000 0.504 43 F N 1.195 121.136 119.950 -0.014 0.000 2.347 43 F HA 0.195 4.724 4.527 0.004 0.000 0.366 43 F C 1.114 176.844 175.800 -0.116 0.000 1.107 43 F CA -0.848 57.104 58.000 -0.079 0.000 1.058 43 F CB 1.277 40.277 39.000 -0.001 0.000 1.236 43 F HN -0.169 nan 8.300 nan 0.000 0.456 44 D N 2.062 122.471 120.400 0.014 0.000 2.178 44 D HA -0.154 4.489 4.640 0.005 0.000 0.201 44 D C 1.911 178.191 176.300 -0.034 0.000 0.980 44 D CA 1.318 55.315 54.000 -0.007 0.000 0.842 44 D CB 0.168 40.953 40.800 -0.026 0.000 0.948 44 D HN 0.584 nan 8.370 nan 0.000 0.472 45 K N -0.452 119.846 120.400 -0.170 0.000 2.439 45 K HA -0.026 4.297 4.320 0.005 0.000 0.197 45 K C 0.935 177.424 176.600 -0.186 0.000 1.041 45 K CA 0.763 56.882 56.287 -0.281 0.000 0.970 45 K CB -0.038 32.119 32.500 -0.571 0.000 0.773 45 K HN 0.064 nan 8.250 nan 0.000 0.479 46 F N 1.828 121.819 119.950 0.069 0.000 2.728 46 F HA 0.225 4.756 4.527 0.005 0.000 0.314 46 F C 1.480 177.126 175.800 -0.257 0.000 1.094 46 F CA -0.839 57.074 58.000 -0.145 0.000 1.217 46 F CB 0.358 39.166 39.000 -0.319 0.000 1.056 46 F HN -0.042 nan 8.300 nan 0.000 0.577 47 K N 1.267 121.697 120.400 0.050 0.000 2.442 47 K HA -0.209 4.114 4.320 0.005 0.000 0.199 47 K C 1.487 178.078 176.600 -0.015 0.000 1.044 47 K CA 1.869 58.150 56.287 -0.011 0.000 0.941 47 K CB -0.892 31.627 32.500 0.032 0.000 0.759 47 K HN 0.473 nan 8.250 nan 0.000 0.472 48 H N 0.798 119.880 119.070 0.019 0.000 2.535 48 H HA 0.147 4.706 4.556 0.006 0.000 0.273 48 H C 0.375 175.712 175.328 0.016 0.000 0.983 48 H CA -0.258 55.800 56.048 0.018 0.000 1.238 48 H CB -0.324 29.453 29.762 0.025 0.000 1.412 48 H HN 0.085 nan 8.280 nan 0.000 0.562 49 L N 1.749 122.637 121.223 -0.558 0.000 2.367 49 L HA 0.164 4.507 4.340 0.005 0.000 0.275 49 L C 1.056 177.831 176.870 -0.159 0.000 1.129 49 L CA -0.043 54.590 54.840 -0.346 0.000 0.839 49 L CB 1.217 43.057 42.059 -0.364 0.000 1.133 49 L HN 0.048 nan 8.230 nan 0.000 0.453 50 K N 0.206 120.557 120.400 -0.082 0.000 2.424 50 K HA 0.101 4.424 4.320 0.005 0.000 0.198 50 K C 0.516 177.092 176.600 -0.040 0.000 1.190 50 K CA 0.204 56.461 56.287 -0.049 0.000 0.935 50 K CB 0.863 33.351 32.500 -0.021 0.000 1.087 50 K HN 0.797 nan 8.250 nan 0.000 0.524 51 T N -1.942 112.591 114.554 -0.036 0.000 2.952 51 T HA 0.222 4.575 4.350 0.005 0.000 0.286 51 T C 0.875 175.556 174.700 -0.033 0.000 1.024 51 T CA -0.787 61.297 62.100 -0.028 0.000 1.029 51 T CB 2.070 70.928 68.868 -0.017 0.000 1.094 51 T HN 0.110 nan 8.240 nan 0.000 0.515 52 E N 0.554 120.737 120.200 -0.028 0.000 2.208 52 E HA -0.035 4.318 4.350 0.005 0.000 0.193 52 E C 2.148 178.730 176.600 -0.031 0.000 0.988 52 E CA 0.905 57.287 56.400 -0.030 0.000 0.828 52 E CB -0.464 29.217 29.700 -0.031 0.000 0.763 52 E HN 0.785 nan 8.360 nan 0.000 0.478 53 A N 1.330 124.136 122.820 -0.024 0.000 1.877 53 A HA -0.235 4.088 4.320 0.005 0.000 0.216 53 A C 1.970 179.545 177.584 -0.015 0.000 1.186 53 A CA 1.684 53.710 52.037 -0.019 0.000 0.620 53 A CB -0.577 18.416 19.000 -0.012 0.000 0.822 53 A HN 0.338 nan 8.150 nan 0.000 0.443 54 E N -0.634 119.559 120.200 -0.011 0.000 2.070 54 E HA -0.238 4.115 4.350 0.005 0.000 0.197 54 E C 2.155 178.746 176.600 -0.015 0.000 1.004 54 E CA 1.763 58.163 56.400 -0.000 0.000 0.805 54 E CB -0.305 29.393 29.700 -0.002 0.000 0.744 54 E HN 0.679 nan 8.360 nan 0.000 0.451 55 M N 0.312 119.886 119.600 -0.044 0.000 2.086 55 M HA -0.185 4.298 4.480 0.005 0.000 0.261 55 M C 2.285 178.548 176.300 -0.062 0.000 1.067 55 M CA 1.466 56.725 55.300 -0.067 0.000 1.116 55 M CB -0.265 32.302 32.600 -0.056 0.000 1.348 55 M HN -0.071 nan 8.290 nan 0.000 0.407 56 K N 0.232 120.604 120.400 -0.048 0.000 2.147 56 K HA -0.056 4.267 4.320 0.005 0.000 0.205 56 K C 1.781 178.363 176.600 -0.030 0.000 1.049 56 K CA 1.262 57.521 56.287 -0.046 0.000 0.936 56 K CB -0.071 32.404 32.500 -0.042 0.000 0.722 56 K HN 0.301 nan 8.250 nan 0.000 0.446 57 A N 0.413 123.225 122.820 -0.014 0.000 2.251 57 A HA 0.028 4.351 4.320 0.005 0.000 0.209 57 A C 0.836 178.434 177.584 0.022 0.000 1.187 57 A CA 0.059 52.098 52.037 0.004 0.000 0.823 57 A CB 0.184 19.193 19.000 0.014 0.000 0.846 57 A HN 0.117 nan 8.150 nan 0.000 0.486 58 S N 0.403 116.115 115.700 0.021 0.000 2.416 58 S HA 0.215 4.688 4.470 0.005 0.000 0.287 58 S C 0.783 175.413 174.600 0.051 0.000 1.139 58 S CA -0.490 57.745 58.200 0.059 0.000 1.058 58 S CB 0.309 63.545 63.200 0.060 0.000 0.967 58 S HN 0.375 nan 8.310 nan 0.000 0.495 59 E N 3.530 123.774 120.200 0.073 0.000 2.208 59 E HA -0.085 4.268 4.350 0.005 0.000 0.193 59 E C 1.176 177.842 176.600 0.109 0.000 0.988 59 E CA 0.767 57.208 56.400 0.068 0.000 0.828 59 E CB -0.103 29.633 29.700 0.060 0.000 0.763 59 E HN 0.788 nan 8.360 nan 0.000 0.478 60 D N 0.115 120.619 120.400 0.173 0.000 2.178 60 D HA -0.120 4.523 4.640 0.005 0.000 0.202 60 D C 1.820 178.339 176.300 0.364 0.000 0.974 60 D CA 0.265 54.432 54.000 0.278 0.000 0.841 60 D CB 0.059 41.055 40.800 0.326 0.000 0.953 60 D HN 0.060 nan 8.370 nan 0.000 0.478 61 L N 0.873 122.201 121.223 0.175 0.000 2.093 61 L HA -0.029 4.314 4.340 0.005 0.000 0.208 61 L C 2.040 178.874 176.870 -0.059 0.000 1.085 61 L CA 1.738 56.448 54.840 -0.216 0.000 0.755 61 L CB -0.693 41.062 42.059 -0.507 0.000 0.904 61 L HN -0.093 nan 8.230 nan 0.000 0.435 62 K N -0.346 120.049 120.400 -0.008 0.000 2.097 62 K HA -0.243 4.080 4.320 0.005 0.000 0.206 62 K C 2.287 178.916 176.600 0.047 0.000 1.049 62 K CA 1.629 57.915 56.287 -0.002 0.000 0.933 62 K CB -0.149 32.349 32.500 -0.003 0.000 0.717 62 K HN 0.309 nan 8.250 nan 0.000 0.442 63 K N -0.353 120.109 120.400 0.104 0.000 2.009 63 K HA -0.271 4.052 4.320 0.005 0.000 0.210 63 K C 2.173 178.870 176.600 0.161 0.000 1.049 63 K CA 2.079 58.443 56.287 0.128 0.000 0.929 63 K CB -0.323 32.270 32.500 0.155 0.000 0.714 63 K HN 0.277 nan 8.250 nan 0.000 0.440 64 H N -0.315 118.859 119.070 0.174 0.000 2.352 64 H HA -0.054 4.505 4.556 0.005 0.000 0.299 64 H C 1.853 177.255 175.328 0.123 0.000 1.097 64 H CA 2.150 58.325 56.048 0.211 0.000 1.311 64 H CB -0.639 29.361 29.762 0.397 0.000 1.377 64 H HN 0.433 nan 8.280 nan 0.000 0.504 65 G N -1.109 107.700 108.800 0.016 0.000 2.476 65 G HA2 -0.334 3.629 3.960 0.005 0.000 0.218 65 G HA3 -0.334 3.629 3.960 0.005 0.000 0.218 65 G C 1.787 176.658 174.900 -0.049 0.000 1.164 65 G CA 1.542 46.611 45.100 -0.050 0.000 0.768 65 G HN 0.482 nan 8.290 nan 0.000 0.560 66 T N 0.644 115.187 114.554 -0.018 0.000 2.746 66 T HA -0.102 4.252 4.350 0.005 0.000 0.267 66 T C 2.540 177.234 174.700 -0.009 0.000 1.039 66 T CA 1.218 63.316 62.100 -0.003 0.000 1.142 66 T CB -0.295 68.584 68.868 0.018 0.000 0.866 66 T HN 0.072 nan 8.240 nan 0.000 0.444 67 V N 1.266 121.155 119.914 -0.042 0.000 2.261 67 V HA -0.168 3.955 4.120 0.005 0.000 0.246 67 V C 2.673 178.728 176.094 -0.065 0.000 1.047 67 V CA 1.423 63.696 62.300 -0.044 0.000 1.015 67 V CB -0.773 31.026 31.823 -0.041 0.000 0.642 67 V HN 0.310 nan 8.190 nan 0.000 0.446 68 V N -0.142 119.670 119.914 -0.170 0.000 2.233 68 V HA -0.286 3.837 4.120 0.005 0.000 0.247 68 V C 2.317 178.420 176.094 0.015 0.000 1.050 68 V CA 2.201 64.462 62.300 -0.066 0.000 1.010 68 V CB -0.628 31.153 31.823 -0.070 0.000 0.637 68 V HN 0.438 nan 8.190 nan 0.000 0.444 69 L N -0.270 120.980 121.223 0.045 0.000 2.191 69 L HA -0.159 4.184 4.340 0.005 0.000 0.212 69 L C 2.571 179.569 176.870 0.214 0.000 1.103 69 L CA 1.731 56.671 54.840 0.166 0.000 0.769 69 L CB -1.047 41.078 42.059 0.111 0.000 0.908 69 L HN 0.428 nan 8.230 nan 0.000 0.438 70 T N 0.035 114.659 114.554 0.117 0.000 2.777 70 T HA -0.135 4.219 4.350 0.005 0.000 0.266 70 T C 2.058 176.799 174.700 0.069 0.000 1.040 70 T CA 1.306 63.473 62.100 0.112 0.000 1.141 70 T CB -0.122 68.788 68.868 0.070 0.000 0.868 70 T HN 0.454 nan 8.240 nan 0.000 0.444 71 A N 1.301 124.145 122.820 0.040 0.000 1.873 71 A HA 0.013 4.336 4.320 0.005 0.000 0.215 71 A C 2.238 179.782 177.584 -0.067 0.000 1.186 71 A CA 1.206 53.249 52.037 0.011 0.000 0.616 71 A CB -0.833 18.192 19.000 0.042 0.000 0.823 71 A HN 0.389 nan 8.150 nan 0.000 0.442 72 L N 0.252 121.406 121.223 -0.116 0.000 2.017 72 L HA -0.046 4.297 4.340 0.005 0.000 0.208 72 L C 2.437 179.016 176.870 -0.484 0.000 1.073 72 L CA 2.424 57.063 54.840 -0.336 0.000 0.745 72 L CB -1.192 40.686 42.059 -0.302 0.000 0.894 72 L HN 0.316 nan 8.230 nan 0.000 0.432 73 G N -1.079 107.484 108.800 -0.396 0.000 2.476 73 G HA2 -0.270 3.693 3.960 0.005 0.000 0.218 73 G HA3 -0.270 3.693 3.960 0.005 0.000 0.218 73 G C 1.544 176.213 174.900 -0.385 0.000 1.164 73 G CA 0.728 45.432 45.100 -0.660 0.000 0.768 73 G HN 0.625 nan 8.290 nan 0.000 0.560 74 G N 1.034 109.733 108.800 -0.168 0.000 2.476 74 G HA2 -0.229 3.734 3.960 0.005 0.000 0.218 74 G HA3 -0.229 3.734 3.960 0.005 0.000 0.218 74 G C 1.796 176.623 174.900 -0.122 0.000 1.164 74 G CA 0.969 46.009 45.100 -0.100 0.000 0.768 74 G HN 0.455 nan 8.290 nan 0.000 0.560 75 I N 0.341 120.823 120.570 -0.147 0.000 2.179 75 I HA -0.109 4.064 4.170 0.005 0.000 0.242 75 I C 2.691 178.735 176.117 -0.122 0.000 1.088 75 I CA 0.667 61.909 61.300 -0.097 0.000 1.357 75 I CB -0.189 37.742 38.000 -0.115 0.000 1.051 75 I HN 0.119 nan 8.210 nan 0.000 0.409 76 L N 0.314 121.378 121.223 -0.265 0.000 2.131 76 L HA -0.198 4.145 4.340 0.005 0.000 0.210 76 L C 2.224 178.948 176.870 -0.244 0.000 1.092 76 L CA 1.315 56.024 54.840 -0.218 0.000 0.759 76 L CB -0.506 41.297 42.059 -0.426 0.000 0.903 76 L HN 0.179 nan 8.230 nan 0.000 0.435 77 K N -0.238 120.012 120.400 -0.251 0.000 2.504 77 K HA -0.052 4.271 4.320 0.005 0.000 0.195 77 K C 1.563 178.031 176.600 -0.221 0.000 1.036 77 K CA 0.392 56.557 56.287 -0.204 0.000 0.984 77 K CB 0.214 32.630 32.500 -0.139 0.000 0.788 77 K HN 0.123 nan 8.250 nan 0.000 0.488 78 K N 0.733 121.010 120.400 -0.204 0.000 2.426 78 K HA 0.023 4.347 4.320 0.005 0.000 0.193 78 K C -0.167 176.245 176.600 -0.312 0.000 1.028 78 K CA 0.253 56.439 56.287 -0.169 0.000 1.047 78 K CB 0.246 32.725 32.500 -0.035 0.000 0.821 78 K HN 0.033 nan 8.250 nan 0.000 0.513 79 K N 0.283 120.251 120.400 -0.721 0.000 3.451 79 K HA -0.253 4.070 4.320 0.005 0.000 0.273 79 K C 0.691 176.795 176.600 -0.826 0.000 0.944 79 K CA 0.271 55.553 56.287 -1.676 0.000 0.734 79 K CB -1.913 29.732 32.500 -1.425 0.000 1.437 79 K HN 0.535 nan 8.250 nan 0.000 0.454 80 G N -0.210 108.389 108.800 -0.336 0.000 2.253 80 G HA2 -0.339 3.624 3.960 0.005 0.000 0.251 80 G HA3 -0.339 3.624 3.960 0.005 0.000 0.251 80 G C -0.097 174.409 174.900 -0.655 0.000 0.998 80 G CA 0.545 45.513 45.100 -0.221 0.000 0.621 80 G HN 0.615 nan 8.290 nan 0.000 0.524 81 H N 1.099 119.962 119.070 -0.346 0.000 2.640 81 H HA 0.435 4.994 4.556 0.006 0.000 0.220 81 H C 1.322 176.527 175.328 -0.205 0.000 1.852 81 H CA 0.390 56.271 56.048 -0.278 0.000 1.275 81 H CB -0.549 29.106 29.762 -0.178 0.000 1.675 81 H HN 0.764 nan 8.280 nan 0.000 0.523 82 H N -0.884 118.201 119.070 0.024 0.000 2.486 82 H HA 0.170 4.728 4.556 0.004 0.000 0.284 82 H C 0.295 175.639 175.328 0.027 0.000 1.103 82 H CA -0.145 55.917 56.048 0.025 0.000 1.089 82 H CB 0.478 30.261 29.762 0.035 0.000 1.603 82 H HN 0.252 nan 8.280 nan 0.000 0.557 83 E N 2.404 122.672 120.200 0.114 0.000 2.065 83 E HA -0.203 4.150 4.350 0.005 0.000 0.201 83 E C 2.482 179.141 176.600 0.099 0.000 1.016 83 E CA 1.913 58.381 56.400 0.112 0.000 0.818 83 E CB -0.345 29.377 29.700 0.036 0.000 0.749 83 E HN 0.606 nan 8.360 nan 0.000 0.453 84 A N 0.916 123.781 122.820 0.076 0.000 1.883 84 A HA -0.255 4.068 4.320 0.005 0.000 0.217 84 A C 2.000 179.625 177.584 0.068 0.000 1.186 84 A CA 1.998 54.071 52.037 0.059 0.000 0.624 84 A CB -0.549 18.477 19.000 0.043 0.000 0.822 84 A HN 0.188 nan 8.150 nan 0.000 0.444 85 E N -0.778 119.474 120.200 0.087 0.000 2.152 85 E HA -0.044 4.309 4.350 0.005 0.000 0.192 85 E C 1.812 178.461 176.600 0.082 0.000 0.983 85 E CA 0.888 57.337 56.400 0.081 0.000 0.818 85 E CB -0.282 29.469 29.700 0.084 0.000 0.758 85 E HN 0.514 nan 8.360 nan 0.000 0.467 86 L N 0.970 122.250 121.223 0.095 0.000 2.127 86 L HA 0.041 4.384 4.340 0.005 0.000 0.203 86 L C 2.053 178.943 176.870 0.034 0.000 1.080 86 L CA 1.560 56.426 54.840 0.044 0.000 0.768 86 L CB -0.374 41.692 42.059 0.012 0.000 0.924 86 L HN -0.024 nan 8.230 nan 0.000 0.444 87 K N 0.416 120.846 120.400 0.049 0.000 2.034 87 K HA -0.192 4.131 4.320 0.005 0.000 0.214 87 K C -0.638 175.987 176.600 0.042 0.000 1.051 87 K CA 2.270 58.581 56.287 0.040 0.000 0.931 87 K CB -1.462 31.062 32.500 0.039 0.000 0.715 87 K HN 0.305 nan 8.250 nan 0.000 0.446 88 P HA -0.185 nan 4.420 nan 0.000 0.215 88 P C 1.710 179.063 177.300 0.089 0.000 1.153 88 P CA 1.091 64.225 63.100 0.057 0.000 0.853 88 P CB -0.076 31.660 31.700 0.060 0.000 0.788 89 L N 0.091 121.372 121.223 0.098 0.000 2.017 89 L HA -0.090 4.253 4.340 0.005 0.000 0.208 89 L C 2.700 179.660 176.870 0.149 0.000 1.073 89 L CA 2.099 57.018 54.840 0.132 0.000 0.745 89 L CB -1.577 40.520 42.059 0.063 0.000 0.894 89 L HN -0.090 nan 8.230 nan 0.000 0.432 90 A N -1.280 121.583 122.820 0.071 0.000 1.883 90 A HA -0.309 4.014 4.320 0.005 0.000 0.217 90 A C 2.208 179.879 177.584 0.145 0.000 1.186 90 A CA 2.102 54.216 52.037 0.128 0.000 0.624 90 A CB -0.662 18.375 19.000 0.062 0.000 0.822 90 A HN 0.611 nan 8.150 nan 0.000 0.444 91 Q N -0.140 119.696 119.800 0.060 0.000 2.050 91 Q HA -0.145 4.198 4.340 0.005 0.000 0.202 91 Q C 2.526 178.478 176.000 -0.082 0.000 0.980 91 Q CA 2.110 57.897 55.803 -0.026 0.000 0.840 91 Q CB -0.244 28.479 28.738 -0.025 0.000 0.898 91 Q HN 0.872 nan 8.270 nan 0.000 0.424 92 S N -0.499 115.199 115.700 -0.004 0.000 2.406 92 S HA -0.156 4.317 4.470 0.005 0.000 0.228 92 S C 1.473 175.920 174.600 -0.255 0.000 1.020 92 S CA 1.134 59.247 58.200 -0.145 0.000 0.965 92 S CB -0.337 62.833 63.200 -0.050 0.000 0.798 92 S HN 0.401 nan 8.310 nan 0.000 0.488 93 H N 1.589 120.616 119.070 -0.073 0.000 2.470 93 H HA 0.436 4.996 4.556 0.005 0.000 0.289 93 H C 2.370 177.516 175.328 -0.303 0.000 1.033 93 H CA 0.995 57.052 56.048 0.016 0.000 1.331 93 H CB -0.428 29.471 29.762 0.228 0.000 1.414 93 H HN 0.579 nan 8.280 nan 0.000 0.545 94 A N -0.092 122.453 122.820 -0.458 0.000 1.855 94 A HA -0.114 4.209 4.320 0.005 0.000 0.213 94 A C 2.445 179.388 177.584 -1.069 0.000 1.195 94 A CA 1.827 53.088 52.037 -1.294 0.000 0.610 94 A CB -0.774 17.493 19.000 -1.222 0.000 0.837 94 A HN 0.531 nan 8.150 nan 0.000 0.444 95 T N -3.001 111.202 114.554 -0.585 0.000 2.976 95 T HA 0.072 4.425 4.350 0.005 0.000 0.257 95 T C 1.878 176.371 174.700 -0.345 0.000 1.051 95 T CA 1.409 63.267 62.100 -0.404 0.000 1.141 95 T CB -0.024 68.688 68.868 -0.261 0.000 0.881 95 T HN 0.383 nan 8.240 nan 0.000 0.461 96 K N -0.344 119.801 120.400 -0.424 0.000 2.121 96 K HA 0.032 4.355 4.320 0.005 0.000 0.203 96 K C 2.300 178.654 176.600 -0.410 0.000 1.041 96 K CA 0.493 56.518 56.287 -0.437 0.000 0.969 96 K CB 0.064 32.210 32.500 -0.589 0.000 0.799 96 K HN 0.376 nan 8.250 nan 0.000 0.456 97 H N 1.120 120.040 119.070 -0.250 0.000 2.512 97 H HA 0.129 4.687 4.556 0.005 0.000 0.279 97 H C -0.017 175.212 175.328 -0.164 0.000 0.999 97 H CA 0.492 56.395 56.048 -0.242 0.000 1.283 97 H CB 0.353 29.892 29.762 -0.372 0.000 1.421 97 H HN 0.068 nan 8.280 nan 0.000 0.554 98 K N 0.780 121.091 120.400 -0.148 0.000 3.393 98 K HA -0.131 4.192 4.320 0.005 0.000 0.272 98 K C -0.688 176.022 176.600 0.185 0.000 1.004 98 K CA 0.228 56.471 56.287 -0.073 0.000 0.764 98 K CB -1.729 30.814 32.500 0.073 0.000 1.373 98 K HN 0.247 nan 8.250 nan 0.000 0.458 99 I N 2.226 122.889 120.570 0.155 0.000 2.291 99 I HA 0.167 4.340 4.170 0.005 0.000 0.290 99 I C -1.558 174.789 176.117 0.384 0.000 1.050 99 I CA -2.895 58.564 61.300 0.265 0.000 1.245 99 I CB 0.290 38.513 38.000 0.372 0.000 1.405 99 I HN -0.023 nan 8.210 nan 0.000 0.478 100 P HA -0.006 nan 4.420 nan 0.000 0.267 100 P C 1.161 178.464 177.300 0.005 0.000 1.200 100 P CA -0.231 62.844 63.100 -0.042 0.000 0.772 100 P CB 1.348 32.779 31.700 -0.450 0.000 0.855 101 I N 2.493 123.108 120.570 0.075 0.000 2.335 101 I HA -0.242 3.931 4.170 0.005 0.000 0.251 101 I C 2.145 178.158 176.117 -0.174 0.000 1.129 101 I CA 1.685 62.914 61.300 -0.119 0.000 1.402 101 I CB -0.966 36.921 38.000 -0.188 0.000 1.069 101 I HN 0.298 nan 8.210 nan 0.000 0.424 102 K N 0.023 120.279 120.400 -0.241 0.000 2.113 102 K HA -0.234 4.089 4.320 0.005 0.000 0.208 102 K C 1.919 178.194 176.600 -0.541 0.000 1.047 102 K CA 1.754 57.802 56.287 -0.399 0.000 0.928 102 K CB -0.493 31.746 32.500 -0.435 0.000 0.716 102 K HN 0.347 nan 8.250 nan 0.000 0.446 103 Y N 0.438 120.489 120.300 -0.415 0.000 2.421 103 Y HA -0.034 4.518 4.550 0.003 0.000 0.292 103 Y C 1.551 177.413 175.900 -0.064 0.000 1.136 103 Y CA 0.810 58.758 58.100 -0.254 0.000 1.255 103 Y CB -0.908 37.597 38.460 0.074 0.000 0.991 103 Y HN 0.244 nan 8.280 nan 0.000 0.552 104 N N -0.076 118.669 118.700 0.074 0.000 2.270 104 N HA -0.131 4.612 4.740 0.005 0.000 0.181 104 N C 1.888 177.441 175.510 0.072 0.000 1.016 104 N CA 0.897 54.001 53.050 0.089 0.000 0.870 104 N CB -0.101 38.384 38.487 -0.003 0.000 0.979 104 N HN 0.396 nan 8.380 nan 0.000 0.431 105 E N 0.227 120.403 120.200 -0.039 0.000 2.031 105 E HA -0.186 4.167 4.350 0.005 0.000 0.193 105 E C 1.087 177.782 176.600 0.158 0.000 0.994 105 E CA 1.099 57.501 56.400 0.003 0.000 0.800 105 E CB -0.025 29.620 29.700 -0.092 0.000 0.752 105 E HN 0.213 nan 8.360 nan 0.000 0.447 106 F N 1.098 121.066 119.950 0.031 0.000 2.065 106 F HA -0.196 4.332 4.527 0.001 0.000 0.298 106 F C 2.502 178.339 175.800 0.061 0.000 1.112 106 F CA 0.859 58.835 58.000 -0.039 0.000 1.212 106 F CB -1.028 37.785 39.000 -0.311 0.000 0.975 106 F HN 0.127 nan 8.300 nan 0.000 0.476 107 I N -0.799 119.939 120.570 0.280 0.000 2.394 107 I HA -0.272 3.902 4.170 0.005 0.000 0.251 107 I C 2.291 178.511 176.117 0.172 0.000 1.136 107 I CA 0.916 62.338 61.300 0.204 0.000 1.425 107 I CB -0.231 37.889 38.000 0.199 0.000 1.079 107 I HN 0.016 nan 8.210 nan 0.000 0.425 108 S N 0.543 116.350 115.700 0.177 0.000 2.368 108 S HA -0.204 4.269 4.470 0.005 0.000 0.225 108 S C 1.552 176.253 174.600 0.168 0.000 1.030 108 S CA 1.622 59.916 58.200 0.157 0.000 0.999 108 S CB -0.308 62.981 63.200 0.148 0.000 0.844 108 S HN 0.511 nan 8.310 nan 0.000 0.459 109 D N 1.472 121.987 120.400 0.192 0.000 2.149 109 D HA 0.082 4.725 4.640 0.005 0.000 0.201 109 D C 2.103 178.526 176.300 0.204 0.000 0.972 109 D CA 1.060 55.181 54.000 0.203 0.000 0.835 109 D CB -0.443 40.489 40.800 0.219 0.000 0.966 109 D HN 0.368 nan 8.370 nan 0.000 0.476 110 A N 0.560 123.486 122.820 0.177 0.000 1.972 110 A HA -0.118 4.205 4.320 0.005 0.000 0.219 110 A C 2.314 179.990 177.584 0.153 0.000 1.169 110 A CA 0.753 52.873 52.037 0.138 0.000 0.635 110 A CB -0.605 18.447 19.000 0.086 0.000 0.810 110 A HN 0.182 nan 8.150 nan 0.000 0.446 111 I N -0.552 120.102 120.570 0.140 0.000 2.163 111 I HA -0.253 3.920 4.170 0.005 0.000 0.240 111 I C 2.278 178.469 176.117 0.124 0.000 1.081 111 I CA 1.392 62.761 61.300 0.114 0.000 1.353 111 I CB -0.324 37.741 38.000 0.109 0.000 1.054 111 I HN 0.274 nan 8.210 nan 0.000 0.407 112 I N 0.038 120.724 120.570 0.192 0.000 2.208 112 I HA -0.376 3.797 4.170 0.005 0.000 0.245 112 I C 2.628 178.922 176.117 0.295 0.000 1.097 112 I CA 1.744 63.212 61.300 0.280 0.000 1.363 112 I CB -0.562 37.637 38.000 0.331 0.000 1.051 112 I HN 0.282 nan 8.210 nan 0.000 0.413 113 H N 0.368 119.553 119.070 0.192 0.000 2.290 113 H HA -0.172 4.386 4.556 0.003 0.000 0.298 113 H C 2.211 177.614 175.328 0.125 0.000 1.087 113 H CA 2.302 58.455 56.048 0.175 0.000 1.291 113 H CB -0.091 29.737 29.762 0.110 0.000 1.369 113 H HN 0.049 nan 8.280 nan 0.000 0.492 114 V N 0.584 120.608 119.914 0.184 0.000 2.343 114 V HA -0.258 3.865 4.120 0.005 0.000 0.247 114 V C 2.657 178.751 176.094 0.000 0.000 1.051 114 V CA 1.856 64.199 62.300 0.072 0.000 1.036 114 V CB -0.603 31.262 31.823 0.070 0.000 0.654 114 V HN 0.416 nan 8.190 nan 0.000 0.451 115 L N -1.123 120.066 121.223 -0.058 0.000 2.046 115 L HA -0.173 4.170 4.340 0.005 0.000 0.208 115 L C 2.662 179.463 176.870 -0.116 0.000 1.077 115 L CA 1.462 56.175 54.840 -0.211 0.000 0.747 115 L CB -0.789 40.772 42.059 -0.831 0.000 0.896 115 L HN 0.405 nan 8.230 nan 0.000 0.432 116 H N -1.439 117.673 119.070 0.070 0.000 2.389 116 H HA -0.121 4.438 4.556 0.005 0.000 0.299 116 H C 2.586 177.903 175.328 -0.018 0.000 1.081 116 H CA 1.630 57.751 56.048 0.122 0.000 1.345 116 H CB 0.054 29.871 29.762 0.092 0.000 1.393 116 H HN 0.232 nan 8.280 nan 0.000 0.520 117 S N 0.214 115.908 115.700 -0.009 0.000 2.383 117 S HA -0.080 4.393 4.470 0.005 0.000 0.227 117 S C 1.909 176.439 174.600 -0.117 0.000 1.026 117 S CA 1.078 59.228 58.200 -0.084 0.000 0.981 117 S CB 0.154 63.284 63.200 -0.117 0.000 0.818 117 S HN 0.358 nan 8.310 nan 0.000 0.472 118 K N -0.576 119.713 120.400 -0.184 0.000 2.356 118 K HA 0.111 4.434 4.320 0.005 0.000 0.195 118 K C 0.099 176.322 176.600 -0.628 0.000 1.037 118 K CA 0.487 56.518 56.287 -0.427 0.000 1.014 118 K CB 0.153 32.295 32.500 -0.597 0.000 0.815 118 K HN 0.480 nan 8.250 nan 0.000 0.507 119 H N 0.634 119.683 119.070 -0.036 0.000 2.624 119 H HA 0.178 4.737 4.556 0.004 0.000 0.233 119 H C -2.613 172.752 175.328 0.062 0.000 1.376 119 H CA -1.952 54.096 56.048 -0.002 0.000 1.137 119 H CB 0.301 30.046 29.762 -0.029 0.000 1.867 119 H HN 0.038 nan 8.280 nan 0.000 0.547 120 P HA -0.007 nan 4.420 nan 0.000 0.262 120 P C 1.240 178.618 177.300 0.131 0.000 1.199 120 P CA 1.409 64.588 63.100 0.132 0.000 0.763 120 P CB 0.835 32.570 31.700 0.057 0.000 0.790 121 G N 3.471 112.369 108.800 0.163 0.000 2.217 121 G HA2 -0.211 3.753 3.960 0.005 0.000 0.246 121 G HA3 -0.211 3.753 3.960 0.005 0.000 0.246 121 G C 0.205 175.183 174.900 0.130 0.000 0.990 121 G CA 0.384 45.555 45.100 0.117 0.000 0.627 121 G HN 0.666 nan 8.290 nan 0.000 0.522 122 D N -1.143 119.362 120.400 0.176 0.000 2.819 122 D HA 0.375 5.018 4.640 0.005 0.000 0.326 122 D C -0.345 176.078 176.300 0.204 0.000 1.408 122 D CA -0.705 53.383 54.000 0.146 0.000 0.811 122 D CB -0.346 40.519 40.800 0.107 0.000 1.148 122 D HN 0.198 nan 8.370 nan 0.000 0.457 123 F N 1.866 121.833 119.950 0.028 0.000 2.449 123 F HA 0.603 5.135 4.527 0.008 0.000 0.344 123 F C 0.378 176.198 175.800 0.034 0.000 1.180 123 F CA -1.211 56.753 58.000 -0.059 0.000 1.209 123 F CB 0.784 39.621 39.000 -0.271 0.000 1.440 123 F HN 0.011 nan 8.300 nan 0.000 0.526 124 G N 1.703 110.496 108.800 -0.012 0.000 2.667 124 G HA2 0.355 4.318 3.960 0.005 0.000 0.250 124 G HA3 0.355 4.318 3.960 0.005 0.000 0.250 124 G C 0.897 175.659 174.900 -0.229 0.000 1.212 124 G CA -0.023 45.027 45.100 -0.082 0.000 0.874 124 G HN 0.790 nan 8.290 nan 0.000 0.561 125 A N 0.427 123.167 122.820 -0.132 0.000 1.908 125 A HA -0.120 4.203 4.320 0.005 0.000 0.218 125 A C 2.087 179.587 177.584 -0.139 0.000 1.181 125 A CA 2.348 54.302 52.037 -0.137 0.000 0.627 125 A CB -0.504 18.450 19.000 -0.077 0.000 0.818 125 A HN 0.712 nan 8.150 nan 0.000 0.445 126 D N 0.484 120.826 120.400 -0.098 0.000 2.117 126 D HA -0.021 4.622 4.640 0.005 0.000 0.198 126 D C 1.882 178.132 176.300 -0.083 0.000 0.982 126 D CA 1.554 55.510 54.000 -0.073 0.000 0.828 126 D CB -0.943 39.833 40.800 -0.040 0.000 0.967 126 D HN 0.390 nan 8.370 nan 0.000 0.464 127 A N 0.569 123.332 122.820 -0.094 0.000 1.877 127 A HA -0.273 4.050 4.320 0.005 0.000 0.216 127 A C 2.310 179.822 177.584 -0.120 0.000 1.186 127 A CA 2.130 54.149 52.037 -0.030 0.000 0.620 127 A CB -1.049 18.003 19.000 0.086 0.000 0.822 127 A HN 0.357 nan 8.150 nan 0.000 0.443 128 Q N -0.654 118.835 119.800 -0.519 0.000 2.061 128 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 128 Q C 2.068 177.994 176.000 -0.125 0.000 0.984 128 Q CA 1.880 57.391 55.803 -0.486 0.000 0.846 128 Q CB -0.590 27.820 28.738 -0.547 0.000 0.902 128 Q HN 0.594 nan 8.270 nan 0.000 0.421 129 G N 0.257 108.987 108.800 -0.116 0.000 2.459 129 G HA2 -0.298 3.666 3.960 0.005 0.000 0.217 129 G HA3 -0.298 3.666 3.960 0.005 0.000 0.217 129 G C 1.450 176.312 174.900 -0.065 0.000 1.183 129 G CA 1.087 46.145 45.100 -0.071 0.000 0.776 129 G HN 0.524 nan 8.290 nan 0.000 0.552 130 A N 0.063 122.843 122.820 -0.068 0.000 1.877 130 A HA 0.026 4.349 4.320 0.005 0.000 0.216 130 A C 2.348 179.884 177.584 -0.081 0.000 1.186 130 A CA 2.314 54.290 52.037 -0.101 0.000 0.620 130 A CB -0.393 18.561 19.000 -0.075 0.000 0.822 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 M N 0.103 119.722 119.600 0.030 0.000 2.117 131 M HA -0.099 4.384 4.480 0.005 0.000 0.262 131 M C 1.991 178.323 176.300 0.055 0.000 1.065 131 M CA 2.493 57.847 55.300 0.090 0.000 1.114 131 M CB -0.987 31.772 32.600 0.265 0.000 1.361 131 M HN 0.373 nan 8.290 nan 0.000 0.408 132 T N 0.202 114.787 114.554 0.052 0.000 2.746 132 T HA -0.139 4.214 4.350 0.005 0.000 0.267 132 T C 1.858 176.560 174.700 0.003 0.000 1.039 132 T CA 1.623 63.750 62.100 0.045 0.000 1.142 132 T CB -0.193 68.702 68.868 0.044 0.000 0.866 132 T HN 0.417 nan 8.240 nan 0.000 0.444 133 K N 0.975 121.345 120.400 -0.051 0.000 2.057 133 K HA 0.031 4.354 4.320 0.005 0.000 0.207 133 K C 2.688 179.226 176.600 -0.103 0.000 1.049 133 K CA 1.133 57.366 56.287 -0.090 0.000 0.931 133 K CB -0.304 32.102 32.500 -0.156 0.000 0.714 133 K HN 0.279 nan 8.250 nan 0.000 0.440 134 A N 1.318 124.043 122.820 -0.157 0.000 1.908 134 A HA -0.165 4.158 4.320 0.005 0.000 0.218 134 A C 2.089 179.697 177.584 0.041 0.000 1.181 134 A CA 1.385 53.348 52.037 -0.123 0.000 0.627 134 A CB -0.672 18.244 19.000 -0.140 0.000 0.818 134 A HN 0.184 nan 8.150 nan 0.000 0.445 135 L N -1.000 120.249 121.223 0.044 0.000 2.141 135 L HA -0.177 4.166 4.340 0.005 0.000 0.209 135 L C 2.568 179.529 176.870 0.152 0.000 1.094 135 L CA 1.413 56.318 54.840 0.109 0.000 0.763 135 L CB -0.516 41.596 42.059 0.089 0.000 0.908 135 L HN 0.475 nan 8.230 nan 0.000 0.437 136 E N 0.040 120.289 120.200 0.081 0.000 2.051 136 E HA -0.260 4.093 4.350 0.005 0.000 0.192 136 E C 2.101 178.737 176.600 0.061 0.000 0.991 136 E CA 1.121 57.554 56.400 0.055 0.000 0.799 136 E CB -0.125 29.589 29.700 0.023 0.000 0.748 136 E HN 0.250 nan 8.360 nan 0.000 0.449 137 L N 0.589 121.863 121.223 0.084 0.000 2.012 137 L HA -0.182 4.161 4.340 0.005 0.000 0.210 137 L C 2.110 179.066 176.870 0.144 0.000 1.073 137 L CA 1.617 56.531 54.840 0.122 0.000 0.748 137 L CB -0.574 41.587 42.059 0.170 0.000 0.891 137 L HN 0.107 nan 8.230 nan 0.000 0.431 138 F N 0.482 120.433 119.950 0.000 0.000 2.069 138 F HA -0.260 4.269 4.527 0.003 0.000 0.298 138 F C 2.768 178.507 175.800 -0.101 0.000 1.113 138 F CA 2.233 60.170 58.000 -0.106 0.000 1.214 138 F CB -0.454 38.470 39.000 -0.127 0.000 0.978 138 F HN 0.059 nan 8.300 nan 0.000 0.474 139 R N 0.225 120.648 120.500 -0.128 0.000 2.091 139 R HA -0.236 4.107 4.340 0.005 0.000 0.238 139 R C 2.199 178.365 176.300 -0.224 0.000 1.136 139 R CA 1.886 57.853 56.100 -0.221 0.000 0.959 139 R CB -0.633 29.636 30.300 -0.050 0.000 0.856 139 R HN 0.391 nan 8.270 nan 0.000 0.437 140 N N 0.393 119.022 118.700 -0.118 0.000 2.084 140 N HA -0.160 4.583 4.740 0.005 0.000 0.190 140 N C 1.118 176.567 175.510 -0.102 0.000 1.030 140 N CA 1.908 54.907 53.050 -0.085 0.000 0.849 140 N CB -0.196 38.274 38.487 -0.028 0.000 1.012 140 N HN 0.183 nan 8.380 nan 0.000 0.423 141 D N -0.144 120.197 120.400 -0.097 0.000 2.178 141 D HA -0.055 4.588 4.640 0.005 0.000 0.202 141 D C 1.949 178.150 176.300 -0.164 0.000 0.974 141 D CA 0.572 54.530 54.000 -0.069 0.000 0.841 141 D CB -0.125 40.713 40.800 0.063 0.000 0.953 141 D HN 0.399 nan 8.370 nan 0.000 0.478 142 I N 0.913 121.283 120.570 -0.334 0.000 2.202 142 I HA -0.252 3.921 4.170 0.005 0.000 0.242 142 I C 2.447 178.367 176.117 -0.329 0.000 1.091 142 I CA 1.005 62.059 61.300 -0.410 0.000 1.368 142 I CB -0.244 37.355 38.000 -0.668 0.000 1.058 142 I HN -0.071 nan 8.210 nan 0.000 0.410 143 A N 0.834 123.465 122.820 -0.315 0.000 1.940 143 A HA -0.224 4.099 4.320 0.005 0.000 0.219 143 A C 2.535 180.098 177.584 -0.035 0.000 1.176 143 A CA 2.008 53.931 52.037 -0.191 0.000 0.631 143 A CB -0.846 18.065 19.000 -0.148 0.000 0.814 143 A HN 0.464 nan 8.150 nan 0.000 0.446 144 A N -0.295 122.501 122.820 -0.041 0.000 1.908 144 A HA -0.177 4.146 4.320 0.005 0.000 0.218 144 A C 2.074 179.685 177.584 0.046 0.000 1.181 144 A CA 2.175 54.215 52.037 0.005 0.000 0.627 144 A CB -0.397 18.600 19.000 -0.005 0.000 0.818 144 A HN 0.465 nan 8.150 nan 0.000 0.445 145 K N -1.361 119.072 120.400 0.055 0.000 2.097 145 K HA -0.050 4.273 4.320 0.005 0.000 0.205 145 K C 1.734 178.456 176.600 0.203 0.000 1.050 145 K CA 1.202 57.549 56.287 0.102 0.000 0.938 145 K CB -0.412 32.139 32.500 0.084 0.000 0.718 145 K HN 0.533 nan 8.250 nan 0.000 0.442 146 Y N 1.420 121.725 120.300 0.008 0.000 2.224 146 Y HA -0.136 4.418 4.550 0.006 0.000 0.289 146 Y C 2.150 178.089 175.900 0.066 0.000 1.146 146 Y CA 0.867 59.009 58.100 0.071 0.000 1.182 146 Y CB -0.300 38.224 38.460 0.106 0.000 0.983 146 Y HN 0.013 nan 8.280 nan 0.000 0.524 147 K N 0.634 121.146 120.400 0.187 0.000 2.026 147 K HA -0.209 4.114 4.320 0.005 0.000 0.208 147 K C 1.790 178.430 176.600 0.066 0.000 1.048 147 K CA 1.803 58.148 56.287 0.095 0.000 0.929 147 K CB -0.104 32.431 32.500 0.058 0.000 0.713 147 K HN 0.396 nan 8.250 nan 0.000 0.439 148 E N 0.500 120.738 120.200 0.063 0.000 2.118 148 E HA -0.191 4.162 4.350 0.005 0.000 0.195 148 E C 1.916 178.535 176.600 0.031 0.000 0.992 148 E CA 1.164 57.587 56.400 0.039 0.000 0.804 148 E CB -0.066 29.653 29.700 0.032 0.000 0.741 148 E HN 0.347 nan 8.360 nan 0.000 0.458 149 L N -0.540 120.707 121.223 0.040 0.000 2.492 149 L HA 0.126 4.469 4.340 0.005 0.000 0.223 149 L C 1.457 178.350 176.870 0.037 0.000 1.132 149 L CA 0.357 55.208 54.840 0.018 0.000 0.850 149 L CB -0.198 41.846 42.059 -0.024 0.000 0.966 149 L HN 0.263 nan 8.230 nan 0.000 0.454 150 G N 0.598 109.429 108.800 0.050 0.000 2.179 150 G HA2 -0.355 3.608 3.960 0.005 0.000 0.257 150 G HA3 -0.355 3.608 3.960 0.005 0.000 0.257 150 G C 0.173 175.099 174.900 0.043 0.000 1.010 150 G CA -0.091 45.030 45.100 0.034 0.000 0.736 150 G HN 0.301 nan 8.290 nan 0.000 0.513 151 F N 2.159 122.046 119.950 -0.106 0.000 2.678 151 F HA 0.390 4.920 4.527 0.005 0.000 0.358 151 F C 1.919 177.669 175.800 -0.084 0.000 1.256 151 F CA -0.110 57.785 58.000 -0.174 0.000 1.278 151 F CB 0.069 38.823 39.000 -0.410 0.000 1.681 151 F HN 0.446 nan 8.300 nan 0.000 0.661 152 Q N 2.371 121.999 119.800 -0.287 0.000 2.061 152 Q HA 0.008 4.351 4.340 0.005 0.000 0.204 152 Q C 1.324 177.106 176.000 -0.363 0.000 0.984 152 Q CA 1.480 57.142 55.803 -0.234 0.000 0.846 152 Q CB -0.853 27.793 28.738 -0.154 0.000 0.902 152 Q HN 0.502 nan 8.270 nan 0.000 0.421 153 G N 0.000 108.450 108.800 -0.584 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.748 45.100 -0.586 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925