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 3b6a_1_C DATA FIRST_RESID 28 DATA SEQUENCE MAPLTQDRIV VTALGILDAE GLDALSMRRL AQELKTGHAS LYAHVGNRDE DATA SEQUENCE LLDLVFDIVL TEVEVPEPEP GRWAEQVKEM CRSLRRMFLA HRDLARIAID DATA SEQUENCE RVPLGPNGMV GMERTMNLLR SGGLHDELAA YGGDLLSTFV TAEALEQSSR DATA SEQUENCE XXXXXQGREQ AGVFADQLHG YLKSLPATSF PNLVHLAGPI TSLDSDRRFE DATA SEQUENCE LGLEIIIAGL LAGAGEAA 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 28 M HA 0.000 nan 4.480 nan 0.000 0.227 28 M C 0.000 176.302 176.300 0.003 0.000 1.140 28 M CA 0.000 55.304 55.300 0.007 0.000 0.988 28 M CB 0.000 32.608 32.600 0.014 0.000 1.302 29 A N 3.214 126.031 122.820 -0.004 0.000 2.259 29 A HA 0.988 5.303 4.320 -0.008 0.000 0.278 29 A C -1.835 175.743 177.584 -0.010 0.000 1.107 29 A CA -1.083 50.950 52.037 -0.006 0.000 0.828 29 A CB -0.232 18.761 19.000 -0.010 0.000 1.111 29 A HN 1.140 nan 8.150 nan 0.000 0.498 30 P HA 0.060 nan 4.420 nan 0.000 0.248 30 P C -0.668 176.615 177.300 -0.030 0.000 1.254 30 P CA 0.150 63.245 63.100 -0.008 0.000 1.252 30 P CB -0.474 31.222 31.700 -0.006 0.000 1.465 31 L N 4.379 125.579 121.223 -0.038 0.000 2.453 31 L HA 0.231 4.566 4.340 -0.008 0.000 0.272 31 L C 0.864 177.610 176.870 -0.207 0.000 1.182 31 L CA 1.326 56.091 54.840 -0.126 0.000 0.858 31 L CB 0.365 42.358 42.059 -0.110 0.000 1.120 31 L HN 0.461 nan 8.230 nan 0.000 0.474 32 T N 0.079 114.445 114.554 -0.314 0.000 2.868 32 T HA 0.180 4.525 4.350 -0.008 0.000 0.306 32 T C 0.194 174.707 174.700 -0.312 0.000 1.224 32 T CA -0.747 61.183 62.100 -0.283 0.000 1.012 32 T CB 1.091 69.905 68.868 -0.091 0.000 1.221 32 T HN 0.550 nan 8.240 nan 0.000 0.499 33 Q N -0.437 119.275 119.800 -0.147 0.000 2.576 33 Q HA -0.147 4.188 4.340 -0.008 0.000 0.218 33 Q C 0.183 176.145 176.000 -0.063 0.000 0.983 33 Q CA 1.329 57.094 55.803 -0.063 0.000 0.920 33 Q CB -0.021 28.738 28.738 0.037 0.000 0.973 33 Q HN 0.607 nan 8.270 nan 0.000 0.528 34 D N -1.341 119.012 120.400 -0.079 0.000 2.482 34 D HA 0.055 4.690 4.640 -0.008 0.000 0.251 34 D C 1.327 177.586 176.300 -0.068 0.000 1.073 34 D CA 0.166 54.130 54.000 -0.060 0.000 0.892 34 D CB 0.204 40.977 40.800 -0.046 0.000 1.202 34 D HN 0.079 nan 8.370 nan 0.000 0.496 35 R N 0.312 120.759 120.500 -0.087 0.000 2.161 35 R HA 0.180 4.515 4.340 -0.008 0.000 0.213 35 R C 2.021 178.271 176.300 -0.084 0.000 1.055 35 R CA 0.387 56.440 56.100 -0.078 0.000 0.996 35 R CB 0.084 30.337 30.300 -0.079 0.000 0.901 35 R HN 0.112 nan 8.270 nan 0.000 0.456 36 I N -0.159 120.342 120.570 -0.115 0.000 2.315 36 I HA -0.232 3.934 4.170 -0.008 0.000 0.248 36 I C 1.967 178.049 176.117 -0.057 0.000 1.117 36 I CA 0.858 62.100 61.300 -0.097 0.000 1.404 36 I CB 0.061 37.979 38.000 -0.137 0.000 1.071 36 I HN 0.026 nan 8.210 nan 0.000 0.419 37 V N 0.108 119.989 119.914 -0.055 0.000 2.302 37 V HA -0.194 3.921 4.120 -0.008 0.000 0.243 37 V C 2.367 178.437 176.094 -0.040 0.000 1.036 37 V CA 1.293 63.569 62.300 -0.040 0.000 1.020 37 V CB -0.092 31.707 31.823 -0.039 0.000 0.657 37 V HN 0.184 nan 8.190 nan 0.000 0.453 38 V N 0.227 120.114 119.914 -0.045 0.000 2.546 38 V HA -0.306 3.809 4.120 -0.008 0.000 0.254 38 V C 2.456 178.532 176.094 -0.029 0.000 1.076 38 V CA 2.575 64.851 62.300 -0.040 0.000 1.087 38 V CB -1.103 30.696 31.823 -0.040 0.000 0.674 38 V HN 0.638 nan 8.190 nan 0.000 0.470 39 T N -0.105 114.432 114.554 -0.029 0.000 2.809 39 T HA -0.012 4.333 4.350 -0.008 0.000 0.260 39 T C 2.104 176.797 174.700 -0.010 0.000 1.039 39 T CA 1.324 63.412 62.100 -0.020 0.000 1.141 39 T CB -0.322 68.531 68.868 -0.023 0.000 0.869 39 T HN 0.574 nan 8.240 nan 0.000 0.437 40 A N 1.823 124.637 122.820 -0.011 0.000 1.841 40 A HA -0.072 4.243 4.320 -0.008 0.000 0.216 40 A C 2.261 179.846 177.584 0.002 0.000 1.199 40 A CA 1.696 53.733 52.037 0.001 0.000 0.621 40 A CB -1.164 17.838 19.000 0.004 0.000 0.835 40 A HN 0.400 nan 8.150 nan 0.000 0.445 41 L N 0.252 121.470 121.223 -0.009 0.000 2.034 41 L HA -0.182 4.154 4.340 -0.008 0.000 0.217 41 L C 2.413 179.291 176.870 0.013 0.000 1.077 41 L CA 2.677 57.512 54.840 -0.009 0.000 0.769 41 L CB -1.130 40.901 42.059 -0.047 0.000 0.890 41 L HN 0.385 nan 8.230 nan 0.000 0.435 42 G N -0.022 108.783 108.800 0.007 0.000 2.574 42 G HA2 -0.347 3.609 3.960 -0.008 0.000 0.220 42 G HA3 -0.347 3.609 3.960 -0.008 0.000 0.220 42 G C 1.568 176.478 174.900 0.016 0.000 1.173 42 G CA 1.612 46.719 45.100 0.012 0.000 0.772 42 G HN 0.564 nan 8.290 nan 0.000 0.585 43 I N 0.166 120.744 120.570 0.014 0.000 2.286 43 I HA -0.105 4.060 4.170 -0.008 0.000 0.248 43 I C 2.619 178.749 176.117 0.022 0.000 1.115 43 I CA 0.468 61.777 61.300 0.016 0.000 1.392 43 I CB -0.353 37.656 38.000 0.015 0.000 1.065 43 I HN 0.117 nan 8.210 nan 0.000 0.418 44 L N 0.847 122.086 121.223 0.028 0.000 2.044 44 L HA -0.178 4.157 4.340 -0.008 0.000 0.205 44 L C 2.191 179.089 176.870 0.045 0.000 1.075 44 L CA 2.014 56.876 54.840 0.037 0.000 0.747 44 L CB -0.901 41.183 42.059 0.041 0.000 0.903 44 L HN 0.292 nan 8.230 nan 0.000 0.435 45 D N 0.325 120.758 120.400 0.055 0.000 2.106 45 D HA -0.210 4.426 4.640 -0.008 0.000 0.191 45 D C 2.115 178.431 176.300 0.026 0.000 0.997 45 D CA 1.667 55.698 54.000 0.052 0.000 0.834 45 D CB 0.022 40.854 40.800 0.055 0.000 0.956 45 D HN 0.389 nan 8.370 nan 0.000 0.448 46 A N 0.681 123.514 122.820 0.021 0.000 1.892 46 A HA -0.226 4.090 4.320 -0.008 0.000 0.218 46 A C 1.818 179.408 177.584 0.011 0.000 1.188 46 A CA 1.981 54.025 52.037 0.011 0.000 0.631 46 A CB -0.268 18.738 19.000 0.010 0.000 0.822 46 A HN 0.337 nan 8.150 nan 0.000 0.447 47 E N -2.994 117.215 120.200 0.015 0.000 2.568 47 E HA 0.409 4.755 4.350 -0.008 0.000 0.220 47 E C 0.618 177.228 176.600 0.016 0.000 0.869 47 E CA 0.148 56.556 56.400 0.013 0.000 1.268 47 E CB 0.899 30.606 29.700 0.011 0.000 1.252 47 E HN 0.797 nan 8.360 nan 0.000 0.606 48 G N 1.278 110.092 108.800 0.023 0.000 2.661 48 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.685 48 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.685 48 G C 0.154 175.071 174.900 0.029 0.000 1.298 48 G CA -0.314 44.802 45.100 0.027 0.000 0.855 48 G HN 0.071 nan 8.290 nan 0.000 0.560 49 L N -0.049 121.194 121.223 0.033 0.000 2.012 49 L HA -0.006 4.329 4.340 -0.008 0.000 0.210 49 L C 2.532 179.418 176.870 0.027 0.000 1.073 49 L CA 3.047 57.908 54.840 0.034 0.000 0.748 49 L CB -0.258 41.823 42.059 0.036 0.000 0.891 49 L HN 0.658 nan 8.230 nan 0.000 0.431 50 D N -0.629 119.783 120.400 0.020 0.000 2.269 50 D HA -0.067 4.568 4.640 -0.008 0.000 0.208 50 D C 2.081 178.391 176.300 0.016 0.000 0.963 50 D CA 1.089 55.099 54.000 0.016 0.000 0.864 50 D CB -0.177 40.630 40.800 0.011 0.000 0.936 50 D HN 0.448 nan 8.370 nan 0.000 0.505 51 A N 0.331 123.161 122.820 0.016 0.000 2.119 51 A HA 0.012 4.327 4.320 -0.008 0.000 0.216 51 A C 1.020 178.616 177.584 0.019 0.000 1.152 51 A CA -0.058 51.988 52.037 0.015 0.000 0.708 51 A CB -0.272 18.737 19.000 0.014 0.000 0.805 51 A HN 0.177 nan 8.150 nan 0.000 0.460 52 L N 1.959 123.196 121.223 0.023 0.000 2.407 52 L HA 0.389 4.724 4.340 -0.008 0.000 0.282 52 L C 0.350 177.238 176.870 0.029 0.000 1.110 52 L CA 0.085 54.942 54.840 0.027 0.000 0.863 52 L CB -0.221 41.857 42.059 0.031 0.000 1.207 52 L HN 0.310 nan 8.230 nan 0.000 0.454 53 S N 4.772 120.490 115.700 0.030 0.000 2.632 53 S HA 0.523 4.988 4.470 -0.008 0.000 0.289 53 S C 1.025 175.654 174.600 0.048 0.000 1.115 53 S CA -0.911 57.310 58.200 0.036 0.000 0.889 53 S CB 1.299 64.516 63.200 0.027 0.000 1.116 53 S HN 0.441 nan 8.310 nan 0.000 0.486 54 M N 1.405 121.043 119.600 0.064 0.000 2.115 54 M HA -0.025 4.451 4.480 -0.008 0.000 0.258 54 M C 2.209 178.562 176.300 0.088 0.000 1.071 54 M CA 1.853 57.211 55.300 0.096 0.000 1.100 54 M CB -1.911 30.777 32.600 0.147 0.000 1.292 54 M HN 0.835 nan 8.290 nan 0.000 0.415 55 R N -0.495 120.046 120.500 0.068 0.000 2.117 55 R HA -0.214 4.122 4.340 -0.008 0.000 0.243 55 R C 2.337 178.662 176.300 0.041 0.000 1.143 55 R CA 1.775 57.906 56.100 0.051 0.000 0.968 55 R CB -0.277 30.036 30.300 0.022 0.000 0.863 55 R HN 0.190 nan 8.270 nan 0.000 0.444 56 R N 0.982 121.503 120.500 0.034 0.000 2.070 56 R HA -0.149 4.187 4.340 -0.008 0.000 0.233 56 R C 2.021 178.338 176.300 0.029 0.000 1.137 56 R CA 1.551 57.667 56.100 0.027 0.000 0.945 56 R CB -0.983 29.331 30.300 0.023 0.000 0.845 56 R HN 0.195 nan 8.270 nan 0.000 0.430 57 L N 0.527 121.771 121.223 0.035 0.000 1.955 57 L HA -0.048 4.288 4.340 -0.008 0.000 0.213 57 L C 2.204 179.093 176.870 0.032 0.000 1.072 57 L CA 2.623 57.482 54.840 0.031 0.000 0.755 57 L CB -1.334 40.747 42.059 0.037 0.000 0.888 57 L HN 0.317 nan 8.230 nan 0.000 0.432 58 A N -1.237 121.612 122.820 0.049 0.000 2.042 58 A HA -0.331 3.984 4.320 -0.008 0.000 0.222 58 A C 2.289 179.895 177.584 0.037 0.000 1.167 58 A CA 2.101 54.168 52.037 0.051 0.000 0.649 58 A CB -0.763 18.288 19.000 0.085 0.000 0.809 58 A HN 0.758 nan 8.150 nan 0.000 0.457 59 Q N -0.862 118.958 119.800 0.032 0.000 1.965 59 Q HA -0.229 4.106 4.340 -0.008 0.000 0.200 59 Q C 2.096 178.106 176.000 0.016 0.000 0.981 59 Q CA 1.733 57.550 55.803 0.023 0.000 0.834 59 Q CB -0.219 28.531 28.738 0.020 0.000 0.900 59 Q HN 0.590 nan 8.270 nan 0.000 0.426 60 E N 0.486 120.694 120.200 0.014 0.000 2.086 60 E HA -0.202 4.143 4.350 -0.008 0.000 0.200 60 E C 1.769 178.371 176.600 0.004 0.000 1.012 60 E CA 1.519 57.923 56.400 0.007 0.000 0.812 60 E CB -0.282 29.422 29.700 0.006 0.000 0.743 60 E HN 0.433 nan 8.360 nan 0.000 0.453 61 L N -0.502 120.723 121.223 0.004 0.000 2.552 61 L HA 0.055 4.390 4.340 -0.008 0.000 0.227 61 L C 0.397 177.268 176.870 0.002 0.000 1.146 61 L CA 0.359 55.198 54.840 -0.003 0.000 0.858 61 L CB -0.071 41.983 42.059 -0.010 0.000 0.969 61 L HN 0.062 nan 8.230 nan 0.000 0.451 62 K N -0.434 119.971 120.400 0.009 0.000 3.218 62 K HA -0.154 4.161 4.320 -0.008 0.000 0.276 62 K C 0.075 176.685 176.600 0.016 0.000 1.173 62 K CA 0.933 57.226 56.287 0.011 0.000 0.812 62 K CB -1.746 30.758 32.500 0.007 0.000 1.275 62 K HN 0.342 nan 8.250 nan 0.000 0.504 63 T N -2.122 112.446 114.554 0.024 0.000 2.804 63 T HA 0.764 5.109 4.350 -0.008 0.000 0.290 63 T C -0.180 174.548 174.700 0.047 0.000 1.099 63 T CA -0.156 61.964 62.100 0.032 0.000 1.011 63 T CB 1.602 70.489 68.868 0.031 0.000 1.291 63 T HN 0.294 nan 8.240 nan 0.000 0.523 64 G N -0.323 108.511 108.800 0.057 0.000 2.434 64 G HA2 0.326 4.281 3.960 -0.008 0.000 0.330 64 G HA3 0.326 4.281 3.960 -0.008 0.000 0.330 64 G C 0.673 175.639 174.900 0.110 0.000 1.155 64 G CA -0.269 44.880 45.100 0.081 0.000 0.917 64 G HN 0.937 nan 8.290 nan 0.000 0.493 65 H N 1.142 120.240 119.070 0.047 0.000 2.426 65 H HA -0.219 4.332 4.556 -0.008 0.000 0.298 65 H C 2.439 177.830 175.328 0.105 0.000 1.107 65 H CA 1.775 57.863 56.048 0.066 0.000 1.298 65 H CB 0.071 29.855 29.762 0.036 0.000 1.377 65 H HN 0.513 nan 8.280 nan 0.000 0.519 66 A N 0.516 123.370 122.820 0.058 0.000 1.848 66 A HA -0.257 4.058 4.320 -0.008 0.000 0.217 66 A C 2.819 180.403 177.584 0.000 0.000 1.220 66 A CA 2.458 54.516 52.037 0.034 0.000 0.645 66 A CB -1.352 17.682 19.000 0.057 0.000 0.842 66 A HN 0.503 nan 8.150 nan 0.000 0.451 67 S N -0.764 114.956 115.700 0.034 0.000 2.374 67 S HA -0.193 4.272 4.470 -0.008 0.000 0.227 67 S C 1.912 176.593 174.600 0.135 0.000 1.037 67 S CA 1.711 59.963 58.200 0.088 0.000 1.024 67 S CB -0.629 62.632 63.200 0.101 0.000 0.861 67 S HN 0.609 nan 8.310 nan 0.000 0.456 68 L N 0.466 121.717 121.223 0.048 0.000 1.961 68 L HA -0.082 4.253 4.340 -0.008 0.000 0.210 68 L C 2.052 178.923 176.870 0.002 0.000 1.072 68 L CA 1.985 56.846 54.840 0.036 0.000 0.749 68 L CB -1.117 40.947 42.059 0.009 0.000 0.889 68 L HN 0.350 nan 8.230 nan 0.000 0.432 69 Y N 0.715 120.841 120.300 -0.290 0.000 2.384 69 Y HA -0.170 4.375 4.550 -0.009 0.000 0.289 69 Y C 2.194 178.018 175.900 -0.127 0.000 1.152 69 Y CA 1.066 59.009 58.100 -0.262 0.000 1.258 69 Y CB -0.725 37.461 38.460 -0.457 0.000 0.979 69 Y HN 0.385 nan 8.280 nan 0.000 0.549 70 A N 0.049 122.736 122.820 -0.223 0.000 1.845 70 A HA -0.238 4.077 4.320 -0.008 0.000 0.215 70 A C 1.821 179.199 177.584 -0.344 0.000 1.195 70 A CA 2.145 53.981 52.037 -0.334 0.000 0.616 70 A CB -1.194 17.622 19.000 -0.307 0.000 0.832 70 A HN 0.658 nan 8.150 nan 0.000 0.443 71 H N -1.575 117.397 119.070 -0.163 0.000 2.495 71 H HA 0.114 4.665 4.556 -0.008 0.000 0.287 71 H C 1.561 176.811 175.328 -0.130 0.000 1.033 71 H CA 1.652 57.626 56.048 -0.123 0.000 1.307 71 H CB 0.178 29.894 29.762 -0.078 0.000 1.401 71 H HN 0.485 nan 8.280 nan 0.000 0.555 72 V N -6.052 113.834 119.914 -0.047 0.000 3.213 72 V HA 0.616 4.731 4.120 -0.008 0.000 0.260 72 V C 1.126 177.188 176.094 -0.053 0.000 1.663 72 V CA 0.441 62.721 62.300 -0.033 0.000 1.026 72 V CB 0.553 32.386 31.823 0.017 0.000 0.874 72 V HN 0.556 nan 8.190 nan 0.000 0.410 73 G N 2.615 111.349 108.800 -0.111 0.000 2.516 73 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.220 73 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.220 73 G C -0.221 174.906 174.900 0.378 0.000 1.165 73 G CA 0.239 45.354 45.100 0.025 0.000 1.013 73 G HN 1.132 nan 8.290 nan 0.000 0.590 74 N N 0.475 119.349 118.700 0.289 0.000 2.531 74 N HA 0.392 5.127 4.740 -0.008 0.000 0.301 74 N C 1.410 176.997 175.510 0.128 0.000 1.310 74 N CA 0.113 53.286 53.050 0.205 0.000 0.949 74 N CB 0.276 38.853 38.487 0.149 0.000 1.111 74 N HN 0.701 nan 8.380 nan 0.000 0.565 75 R N -0.650 119.905 120.500 0.092 0.000 2.093 75 R HA -0.048 4.288 4.340 -0.008 0.000 0.224 75 R C 0.410 176.742 176.300 0.054 0.000 1.101 75 R CA 0.954 57.095 56.100 0.069 0.000 0.979 75 R CB -0.223 30.110 30.300 0.054 0.000 0.877 75 R HN 0.519 nan 8.270 nan 0.000 0.441 76 D N 0.956 121.385 120.400 0.048 0.000 2.095 76 D HA -0.198 4.437 4.640 -0.008 0.000 0.192 76 D C 1.699 178.018 176.300 0.033 0.000 0.990 76 D CA 1.497 55.518 54.000 0.033 0.000 0.836 76 D CB -0.483 40.334 40.800 0.029 0.000 0.979 76 D HN 0.257 nan 8.370 nan 0.000 0.447 77 E N 0.355 120.577 120.200 0.038 0.000 2.164 77 E HA -0.206 4.139 4.350 -0.008 0.000 0.206 77 E C 2.102 178.722 176.600 0.033 0.000 1.032 77 E CA 0.614 57.032 56.400 0.031 0.000 0.832 77 E CB -0.194 29.524 29.700 0.030 0.000 0.742 77 E HN 0.169 nan 8.360 nan 0.000 0.460 78 L N 0.699 121.947 121.223 0.041 0.000 2.046 78 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 78 L C 2.177 179.073 176.870 0.044 0.000 1.077 78 L CA 1.528 56.392 54.840 0.040 0.000 0.747 78 L CB -0.421 41.666 42.059 0.047 0.000 0.896 78 L HN 0.278 nan 8.230 nan 0.000 0.432 79 L N -0.292 120.960 121.223 0.048 0.000 2.079 79 L HA -0.272 4.063 4.340 -0.008 0.000 0.210 79 L C 2.331 179.255 176.870 0.089 0.000 1.081 79 L CA 1.425 56.303 54.840 0.064 0.000 0.752 79 L CB -0.791 41.297 42.059 0.049 0.000 0.896 79 L HN 0.299 nan 8.230 nan 0.000 0.433 80 D N 0.228 120.664 120.400 0.059 0.000 2.117 80 D HA -0.165 4.471 4.640 -0.008 0.000 0.197 80 D C 2.416 178.778 176.300 0.103 0.000 0.987 80 D CA 1.158 55.201 54.000 0.072 0.000 0.829 80 D CB -0.205 40.613 40.800 0.030 0.000 0.961 80 D HN 0.290 nan 8.370 nan 0.000 0.460 81 L N 0.541 121.801 121.223 0.061 0.000 2.017 81 L HA -0.143 4.192 4.340 -0.008 0.000 0.208 81 L C 2.604 179.494 176.870 0.033 0.000 1.073 81 L CA 0.627 55.491 54.840 0.039 0.000 0.745 81 L CB -0.367 41.703 42.059 0.019 0.000 0.894 81 L HN -0.058 nan 8.230 nan 0.000 0.432 82 V N -0.268 119.670 119.914 0.040 0.000 2.252 82 V HA -0.362 3.754 4.120 -0.008 0.000 0.249 82 V C 2.257 178.353 176.094 0.004 0.000 1.056 82 V CA 2.202 64.510 62.300 0.013 0.000 1.022 82 V CB -0.653 31.188 31.823 0.030 0.000 0.641 82 V HN 0.299 nan 8.190 nan 0.000 0.445 83 F N 1.301 121.214 119.950 -0.062 0.000 2.095 83 F HA -0.247 4.273 4.527 -0.013 0.000 0.298 83 F C 2.281 178.025 175.800 -0.093 0.000 1.104 83 F CA 2.339 60.293 58.000 -0.076 0.000 1.232 83 F CB -0.417 38.560 39.000 -0.039 0.000 0.987 83 F HN 0.266 nan 8.300 nan 0.000 0.475 84 D N 0.044 120.501 120.400 0.095 0.000 2.123 84 D HA -0.229 4.406 4.640 -0.008 0.000 0.196 84 D C 2.176 178.410 176.300 -0.110 0.000 0.992 84 D CA 1.509 55.513 54.000 0.006 0.000 0.833 84 D CB -0.345 40.483 40.800 0.047 0.000 0.954 84 D HN 0.395 nan 8.370 nan 0.000 0.455 85 I N -0.160 120.342 120.570 -0.113 0.000 2.252 85 I HA -0.202 3.963 4.170 -0.008 0.000 0.245 85 I C 2.081 178.081 176.117 -0.195 0.000 1.102 85 I CA 0.871 62.094 61.300 -0.127 0.000 1.385 85 I CB 0.019 37.959 38.000 -0.100 0.000 1.064 85 I HN 0.058 nan 8.210 nan 0.000 0.414 86 V N -1.268 118.467 119.914 -0.297 0.000 2.759 86 V HA -0.193 3.922 4.120 -0.008 0.000 0.256 86 V C 2.275 178.154 176.094 -0.359 0.000 1.080 86 V CA 1.224 63.291 62.300 -0.388 0.000 1.101 86 V CB -1.266 30.192 31.823 -0.608 0.000 0.698 86 V HN 0.378 nan 8.190 nan 0.000 0.477 87 L N 1.855 122.862 121.223 -0.360 0.000 2.261 87 L HA -0.149 4.186 4.340 -0.008 0.000 0.216 87 L C 2.851 179.612 176.870 -0.182 0.000 1.114 87 L CA 1.985 56.647 54.840 -0.296 0.000 0.777 87 L CB -1.039 40.871 42.059 -0.247 0.000 0.910 87 L HN 0.673 nan 8.230 nan 0.000 0.440 88 T N -4.062 110.402 114.554 -0.150 0.000 2.996 88 T HA -0.193 4.152 4.350 -0.008 0.000 0.271 88 T C 1.415 176.060 174.700 -0.092 0.000 1.126 88 T CA 1.068 63.108 62.100 -0.101 0.000 1.103 88 T CB -0.177 68.640 68.868 -0.084 0.000 0.870 88 T HN 0.443 nan 8.240 nan 0.000 0.528 89 E N 0.547 120.677 120.200 -0.116 0.000 2.170 89 E HA 0.098 4.443 4.350 -0.008 0.000 0.191 89 E C 0.653 177.206 176.600 -0.079 0.000 0.981 89 E CA 0.054 56.401 56.400 -0.088 0.000 0.830 89 E CB 0.111 29.760 29.700 -0.086 0.000 0.775 89 E HN 0.393 nan 8.360 nan 0.000 0.470 90 V N 1.484 121.339 119.914 -0.099 0.000 3.319 90 V HA 0.065 4.180 4.120 -0.008 0.000 0.303 90 V C 0.352 176.415 176.094 -0.052 0.000 1.094 90 V CA 0.178 62.432 62.300 -0.076 0.000 1.106 90 V CB 0.965 32.734 31.823 -0.089 0.000 1.099 90 V HN 0.101 nan 8.190 nan 0.000 0.476 91 E N 0.494 120.673 120.200 -0.036 0.000 2.287 91 E HA 0.356 4.702 4.350 -0.008 0.000 0.274 91 E C -1.807 174.779 176.600 -0.023 0.000 0.896 91 E CA -0.380 56.004 56.400 -0.028 0.000 0.788 91 E CB 2.296 31.982 29.700 -0.024 0.000 1.244 91 E HN 0.390 nan 8.360 nan 0.000 0.408 92 V N 5.539 125.441 119.914 -0.021 0.000 2.304 92 V HA 0.254 4.369 4.120 -0.008 0.000 0.269 92 V C -1.922 174.162 176.094 -0.017 0.000 1.036 92 V CA -1.483 60.805 62.300 -0.020 0.000 0.840 92 V CB 0.687 32.502 31.823 -0.014 0.000 1.036 92 V HN 0.432 nan 8.190 nan 0.000 0.466 93 P HA 0.215 nan 4.420 nan 0.000 0.272 93 P C -0.258 177.038 177.300 -0.006 0.000 1.223 93 P CA -0.370 62.721 63.100 -0.014 0.000 0.784 93 P CB 1.067 32.756 31.700 -0.019 0.000 0.923 94 E N 2.721 122.923 120.200 0.003 0.000 2.384 94 E HA 0.145 4.490 4.350 -0.008 0.000 0.266 94 E C -1.873 174.741 176.600 0.023 0.000 1.012 94 E CA -1.650 54.758 56.400 0.014 0.000 0.901 94 E CB -0.419 29.290 29.700 0.014 0.000 0.967 94 E HN 0.324 nan 8.360 nan 0.000 0.435 95 P HA -0.032 nan 4.420 nan 0.000 0.265 95 P C -0.906 176.433 177.300 0.064 0.000 1.187 95 P CA 0.511 63.651 63.100 0.067 0.000 0.766 95 P CB 0.555 32.310 31.700 0.092 0.000 0.820 96 E N 2.726 122.972 120.200 0.078 0.000 2.293 96 E HA 0.314 4.659 4.350 -0.008 0.000 0.270 96 E C -2.387 174.261 176.600 0.079 0.000 0.879 96 E CA -2.451 53.987 56.400 0.064 0.000 0.756 96 E CB 1.197 30.925 29.700 0.046 0.000 1.208 96 E HN 0.256 nan 8.360 nan 0.000 0.428 97 P HA -0.068 nan 4.420 nan 0.000 0.238 97 P C 0.116 177.454 177.300 0.062 0.000 1.090 97 P CA 1.086 64.219 63.100 0.054 0.000 0.944 97 P CB -0.421 31.302 31.700 0.038 0.000 0.881 98 G N 3.337 112.185 108.800 0.081 0.000 2.351 98 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.297 98 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.297 98 G C 0.739 175.699 174.900 0.100 0.000 1.054 98 G CA -0.394 44.759 45.100 0.089 0.000 1.123 98 G HN 0.536 nan 8.290 nan 0.000 0.512 99 R N -1.961 118.619 120.500 0.133 0.000 2.539 99 R HA 0.117 4.452 4.340 -0.008 0.000 0.342 99 R C 1.712 178.092 176.300 0.133 0.000 0.941 99 R CA 0.206 56.368 56.100 0.103 0.000 1.146 99 R CB -0.413 29.924 30.300 0.061 0.000 1.541 99 R HN 0.475 nan 8.270 nan 0.000 0.525 100 W N 2.707 124.013 121.300 0.010 0.000 2.287 100 W HA -0.407 4.249 4.660 -0.007 0.000 0.341 100 W C 2.185 178.710 176.519 0.010 0.000 1.361 100 W CA 3.547 60.898 57.345 0.010 0.000 1.241 100 W CB -0.503 28.962 29.460 0.008 0.000 1.120 100 W HN 0.182 nan 8.180 nan 0.000 0.468 101 A N -0.349 122.627 122.820 0.260 0.000 1.903 101 A HA -0.305 4.010 4.320 -0.008 0.000 0.219 101 A C 1.956 179.476 177.584 -0.107 0.000 1.191 101 A CA 2.227 54.296 52.037 0.054 0.000 0.638 101 A CB -1.079 18.030 19.000 0.183 0.000 0.823 101 A HN 0.488 nan 8.150 nan 0.000 0.451 102 E N -0.479 119.699 120.200 -0.038 0.000 2.077 102 E HA -0.196 4.149 4.350 -0.008 0.000 0.193 102 E C 2.238 178.782 176.600 -0.094 0.000 0.989 102 E CA 1.271 57.644 56.400 -0.046 0.000 0.800 102 E CB -0.314 29.383 29.700 -0.004 0.000 0.746 102 E HN 0.764 nan 8.360 nan 0.000 0.452 103 Q N 0.089 119.812 119.800 -0.130 0.000 2.234 103 Q HA -0.119 4.217 4.340 -0.008 0.000 0.206 103 Q C 2.230 178.084 176.000 -0.243 0.000 0.980 103 Q CA 0.981 56.688 55.803 -0.160 0.000 0.869 103 Q CB 0.146 28.794 28.738 -0.149 0.000 0.912 103 Q HN 0.126 nan 8.270 nan 0.000 0.436 104 V N 0.551 120.230 119.914 -0.392 0.000 2.346 104 V HA -0.215 3.900 4.120 -0.008 0.000 0.244 104 V C 2.004 177.987 176.094 -0.185 0.000 1.037 104 V CA 1.534 63.604 62.300 -0.384 0.000 1.029 104 V CB -0.333 31.088 31.823 -0.671 0.000 0.663 104 V HN 0.237 nan 8.190 nan 0.000 0.454 105 K N 0.060 120.375 120.400 -0.142 0.000 2.020 105 K HA -0.281 4.034 4.320 -0.008 0.000 0.212 105 K C 2.217 178.823 176.600 0.010 0.000 1.050 105 K CA 2.193 58.453 56.287 -0.044 0.000 0.929 105 K CB -0.274 32.209 32.500 -0.029 0.000 0.714 105 K HN 0.526 nan 8.250 nan 0.000 0.443 106 E N 0.727 120.917 120.200 -0.015 0.000 2.055 106 E HA -0.313 4.032 4.350 -0.008 0.000 0.209 106 E C 2.056 178.662 176.600 0.010 0.000 1.036 106 E CA 1.839 58.240 56.400 0.001 0.000 0.849 106 E CB -0.114 29.574 29.700 -0.021 0.000 0.767 106 E HN 0.246 nan 8.360 nan 0.000 0.461 107 M N 0.345 119.933 119.600 -0.020 0.000 2.089 107 M HA -0.257 4.219 4.480 -0.008 0.000 0.257 107 M C 2.374 178.696 176.300 0.037 0.000 1.071 107 M CA 1.979 57.273 55.300 -0.011 0.000 1.096 107 M CB -0.344 32.228 32.600 -0.048 0.000 1.330 107 M HN 0.432 nan 8.290 nan 0.000 0.403 108 C N -0.357 118.986 119.300 0.071 0.000 2.489 108 C HA -0.084 4.371 4.460 -0.008 0.000 0.279 108 C C 2.535 177.664 174.990 0.233 0.000 1.266 108 C CA 0.723 59.842 59.018 0.169 0.000 1.707 108 C CB -1.291 26.568 27.740 0.197 0.000 2.059 108 C HN 0.554 nan 8.230 nan 0.000 0.481 109 R N 0.883 121.531 120.500 0.247 0.000 2.170 109 R HA -0.156 4.180 4.340 -0.008 0.000 0.242 109 R C 2.417 178.756 176.300 0.066 0.000 1.145 109 R CA 1.544 57.768 56.100 0.206 0.000 0.984 109 R CB -0.438 29.974 30.300 0.186 0.000 0.869 109 R HN 0.577 nan 8.270 nan 0.000 0.455 110 S N 0.872 116.604 115.700 0.054 0.000 2.345 110 S HA -0.062 4.404 4.470 -0.008 0.000 0.219 110 S C 1.874 176.473 174.600 -0.001 0.000 1.031 110 S CA 0.697 58.904 58.200 0.011 0.000 0.984 110 S CB -0.135 63.065 63.200 0.001 0.000 0.874 110 S HN 0.330 nan 8.310 nan 0.000 0.451 111 L N 1.288 122.527 121.223 0.027 0.000 2.043 111 L HA -0.153 4.182 4.340 -0.008 0.000 0.212 111 L C 2.832 179.745 176.870 0.072 0.000 1.075 111 L CA 1.953 56.807 54.840 0.023 0.000 0.752 111 L CB -0.416 41.702 42.059 0.098 0.000 0.891 111 L HN 0.401 nan 8.230 nan 0.000 0.432 112 R N -0.195 120.358 120.500 0.089 0.000 2.091 112 R HA -0.245 4.091 4.340 -0.008 0.000 0.238 112 R C 2.490 178.786 176.300 -0.006 0.000 1.136 112 R CA 1.751 57.870 56.100 0.032 0.000 0.959 112 R CB -0.265 29.856 30.300 -0.298 0.000 0.856 112 R HN 0.289 nan 8.270 nan 0.000 0.437 113 R N 0.168 120.639 120.500 -0.047 0.000 2.096 113 R HA -0.167 4.169 4.340 -0.008 0.000 0.235 113 R C 2.337 178.613 176.300 -0.041 0.000 1.127 113 R CA 1.787 57.853 56.100 -0.056 0.000 0.968 113 R CB -0.267 30.002 30.300 -0.051 0.000 0.861 113 R HN 0.319 nan 8.270 nan 0.000 0.440 114 M N 0.001 119.572 119.600 -0.048 0.000 2.082 114 M HA -0.245 4.230 4.480 -0.008 0.000 0.258 114 M C 1.757 178.057 176.300 -0.001 0.000 1.071 114 M CA 1.971 57.232 55.300 -0.064 0.000 1.103 114 M CB -0.429 32.036 32.600 -0.225 0.000 1.307 114 M HN 0.197 nan 8.290 nan 0.000 0.409 115 F N 0.556 120.505 119.950 -0.001 0.000 2.250 115 F HA -0.257 4.292 4.527 0.038 0.000 0.301 115 F C 2.200 177.986 175.800 -0.023 0.000 1.077 115 F CA 0.891 58.894 58.000 0.006 0.000 1.348 115 F CB -0.338 38.648 39.000 -0.025 0.000 1.040 115 F HN 0.207 nan 8.300 nan 0.000 0.509 116 L N -0.609 120.674 121.223 0.101 0.000 2.005 116 L HA -0.206 4.129 4.340 -0.008 0.000 0.207 116 L C 2.829 179.650 176.870 -0.081 0.000 1.072 116 L CA 1.199 56.035 54.840 -0.006 0.000 0.744 116 L CB -1.333 40.694 42.059 -0.054 0.000 0.895 116 L HN 0.122 nan 8.230 nan 0.000 0.433 117 A N -0.890 121.812 122.820 -0.197 0.000 1.948 117 A HA -0.163 4.152 4.320 -0.008 0.000 0.220 117 A C 0.920 178.203 177.584 -0.501 0.000 1.177 117 A CA 1.270 53.040 52.037 -0.446 0.000 0.636 117 A CB -0.644 17.910 19.000 -0.744 0.000 0.815 117 A HN 0.457 nan 8.150 nan 0.000 0.449 118 H N -0.565 118.498 119.070 -0.012 0.000 2.673 118 H HA 0.314 4.863 4.556 -0.011 0.000 0.293 118 H C 0.028 175.378 175.328 0.036 0.000 1.065 118 H CA -0.722 55.323 56.048 -0.006 0.000 1.236 118 H CB 0.360 30.095 29.762 -0.045 0.000 1.389 118 H HN 0.403 nan 8.280 nan 0.000 0.481 119 R N 2.509 123.070 120.500 0.103 0.000 2.538 119 R HA -0.163 4.173 4.340 -0.008 0.000 0.273 119 R C -0.136 176.230 176.300 0.109 0.000 0.967 119 R CA 0.742 56.892 56.100 0.083 0.000 1.101 119 R CB 0.067 30.397 30.300 0.051 0.000 0.908 119 R HN 0.695 nan 8.270 nan 0.000 0.411 120 D N 1.780 122.238 120.400 0.096 0.000 3.067 120 D HA -0.252 4.383 4.640 -0.008 0.000 0.216 120 D C 0.855 177.248 176.300 0.155 0.000 1.162 120 D CA 1.220 55.278 54.000 0.098 0.000 0.960 120 D CB -0.708 40.135 40.800 0.073 0.000 1.129 120 D HN 0.421 nan 8.370 nan 0.000 0.408 121 L N 0.190 121.551 121.223 0.229 0.000 2.141 121 L HA 0.066 4.402 4.340 -0.008 0.000 0.209 121 L C 2.430 179.588 176.870 0.479 0.000 1.094 121 L CA 2.345 57.381 54.840 0.327 0.000 0.763 121 L CB -0.543 41.693 42.059 0.295 0.000 0.908 121 L HN 0.177 nan 8.230 nan 0.000 0.437 122 A N -0.832 122.216 122.820 0.381 0.000 1.873 122 A HA -0.181 4.135 4.320 -0.008 0.000 0.215 122 A C 2.414 180.051 177.584 0.088 0.000 1.186 122 A CA 1.292 53.416 52.037 0.144 0.000 0.616 122 A CB -0.499 18.347 19.000 -0.257 0.000 0.823 122 A HN 0.376 nan 8.150 nan 0.000 0.442 123 R N -0.620 119.919 120.500 0.065 0.000 2.134 123 R HA -0.214 4.122 4.340 -0.008 0.000 0.248 123 R C 1.996 178.323 176.300 0.045 0.000 1.143 123 R CA 1.984 58.108 56.100 0.039 0.000 0.957 123 R CB -0.664 29.659 30.300 0.039 0.000 0.867 123 R HN 0.621 nan 8.270 nan 0.000 0.441 124 I N 0.144 120.768 120.570 0.091 0.000 2.127 124 I HA -0.322 3.844 4.170 -0.008 0.000 0.241 124 I C 2.585 178.680 176.117 -0.037 0.000 1.075 124 I CA 1.538 62.873 61.300 0.057 0.000 1.334 124 I CB -0.400 37.694 38.000 0.156 0.000 1.040 124 I HN 0.235 nan 8.210 nan 0.000 0.405 125 A N 1.059 123.895 122.820 0.027 0.000 1.978 125 A HA -0.233 4.082 4.320 -0.008 0.000 0.220 125 A C 2.250 179.780 177.584 -0.090 0.000 1.170 125 A CA 2.046 54.027 52.037 -0.093 0.000 0.636 125 A CB -1.018 18.132 19.000 0.250 0.000 0.810 125 A HN 0.611 nan 8.150 nan 0.000 0.448 126 I N -0.515 120.031 120.570 -0.040 0.000 2.208 126 I HA -0.192 3.973 4.170 -0.008 0.000 0.245 126 I C 1.187 177.276 176.117 -0.047 0.000 1.097 126 I CA 2.272 63.548 61.300 -0.039 0.000 1.363 126 I CB -0.369 37.614 38.000 -0.028 0.000 1.051 126 I HN 0.414 nan 8.210 nan 0.000 0.413 127 D N 1.431 121.797 120.400 -0.057 0.000 2.755 127 D HA 0.162 4.797 4.640 -0.008 0.000 0.257 127 D C -0.104 176.147 176.300 -0.081 0.000 1.291 127 D CA -0.345 53.623 54.000 -0.054 0.000 0.836 127 D CB 0.175 40.955 40.800 -0.034 0.000 1.059 127 D HN 0.449 nan 8.370 nan 0.000 0.486 128 R N 0.282 120.704 120.500 -0.131 0.000 2.725 128 R HA 0.353 4.688 4.340 -0.008 0.000 0.277 128 R C -0.216 175.974 176.300 -0.183 0.000 0.987 128 R CA -1.009 54.985 56.100 -0.176 0.000 0.901 128 R CB 2.696 32.840 30.300 -0.261 0.000 1.207 128 R HN 0.024 nan 8.270 nan 0.000 0.463 129 V N -0.033 119.802 119.914 -0.132 0.000 2.585 129 V HA 0.210 4.326 4.120 -0.008 0.000 0.296 129 V C -1.886 174.151 176.094 -0.095 0.000 1.035 129 V CA -1.179 61.069 62.300 -0.086 0.000 1.084 129 V CB 0.216 32.012 31.823 -0.046 0.000 0.953 129 V HN 0.676 nan 8.190 nan 0.000 0.483 130 P HA 0.378 nan 4.420 nan 0.000 0.237 130 P C -0.547 176.781 177.300 0.047 0.000 1.723 130 P CA -0.145 62.966 63.100 0.019 0.000 0.882 130 P CB 0.036 31.763 31.700 0.045 0.000 1.810 131 L N 0.266 121.508 121.223 0.031 0.000 2.365 131 L HA 0.844 5.179 4.340 -0.008 0.000 0.267 131 L C 0.798 177.699 176.870 0.053 0.000 1.033 131 L CA 0.377 55.237 54.840 0.034 0.000 0.802 131 L CB 1.012 43.080 42.059 0.015 0.000 1.267 131 L HN 0.410 nan 8.230 nan 0.000 0.457 132 G N 0.931 109.754 108.800 0.037 0.000 2.525 132 G HA2 -0.024 3.931 3.960 -0.008 0.000 0.685 132 G HA3 -0.024 3.931 3.960 -0.008 0.000 0.685 132 G C -2.542 172.372 174.900 0.024 0.000 1.285 132 G CA -0.530 44.591 45.100 0.034 0.000 0.849 132 G HN 0.443 nan 8.290 nan 0.000 0.653 133 P HA -0.256 nan 4.420 nan 0.000 0.216 133 P C 1.780 179.082 177.300 0.003 0.000 1.151 133 P CA 2.070 65.173 63.100 0.005 0.000 0.953 133 P CB -0.067 31.631 31.700 -0.002 0.000 0.789 134 N N -0.847 117.850 118.700 -0.004 0.000 2.205 134 N HA -0.114 4.621 4.740 -0.008 0.000 0.186 134 N C 2.006 177.519 175.510 0.004 0.000 1.015 134 N CA 1.668 54.710 53.050 -0.014 0.000 0.862 134 N CB -1.133 37.330 38.487 -0.040 0.000 0.986 134 N HN 0.260 nan 8.380 nan 0.000 0.429 135 G N 1.762 110.579 108.800 0.029 0.000 2.459 135 G HA2 -0.250 3.706 3.960 -0.008 0.000 0.217 135 G HA3 -0.250 3.706 3.960 -0.008 0.000 0.217 135 G C 1.464 176.386 174.900 0.036 0.000 1.183 135 G CA 1.356 46.488 45.100 0.053 0.000 0.776 135 G HN 0.386 nan 8.290 nan 0.000 0.552 136 M N -0.238 119.378 119.600 0.026 0.000 2.510 136 M HA 0.347 4.822 4.480 -0.008 0.000 0.256 136 M C 2.013 178.322 176.300 0.015 0.000 1.132 136 M CA 0.238 55.550 55.300 0.021 0.000 1.105 136 M CB 0.227 32.839 32.600 0.019 0.000 1.375 136 M HN -0.050 nan 8.290 nan 0.000 0.477 137 V N 1.413 121.332 119.914 0.009 0.000 2.720 137 V HA -0.112 4.003 4.120 -0.008 0.000 0.256 137 V C 2.355 178.452 176.094 0.005 0.000 1.082 137 V CA 2.131 64.433 62.300 0.005 0.000 1.101 137 V CB -1.075 30.747 31.823 -0.002 0.000 0.693 137 V HN 0.697 nan 8.190 nan 0.000 0.479 138 G N -1.568 107.236 108.800 0.007 0.000 2.408 138 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.213 138 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.213 138 G C 1.579 176.488 174.900 0.015 0.000 1.177 138 G CA 0.389 45.493 45.100 0.007 0.000 0.802 138 G HN 0.321 nan 8.290 nan 0.000 0.533 139 M N 0.264 119.877 119.600 0.022 0.000 2.082 139 M HA -0.103 4.373 4.480 -0.008 0.000 0.258 139 M C 2.475 178.788 176.300 0.023 0.000 1.069 139 M CA 1.827 57.142 55.300 0.024 0.000 1.102 139 M CB -0.198 32.418 32.600 0.026 0.000 1.336 139 M HN 0.287 nan 8.290 nan 0.000 0.404 140 E N 0.776 120.988 120.200 0.020 0.000 2.049 140 E HA -0.213 4.133 4.350 -0.008 0.000 0.198 140 E C 1.768 178.382 176.600 0.022 0.000 1.007 140 E CA 1.920 58.332 56.400 0.021 0.000 0.809 140 E CB -0.093 29.617 29.700 0.017 0.000 0.749 140 E HN 0.411 nan 8.360 nan 0.000 0.450 141 R N -0.785 119.725 120.500 0.017 0.000 2.148 141 R HA 0.009 4.344 4.340 -0.008 0.000 0.223 141 R C 2.481 178.791 176.300 0.016 0.000 1.088 141 R CA 1.431 57.541 56.100 0.015 0.000 0.985 141 R CB -0.383 29.921 30.300 0.007 0.000 0.880 141 R HN 0.151 nan 8.270 nan 0.000 0.451 142 T N 1.082 115.646 114.554 0.016 0.000 2.708 142 T HA -0.093 4.253 4.350 -0.008 0.000 0.266 142 T C 1.819 176.539 174.700 0.033 0.000 1.037 142 T CA 1.141 63.251 62.100 0.017 0.000 1.146 142 T CB -0.010 68.868 68.868 0.017 0.000 0.865 142 T HN 0.049 nan 8.240 nan 0.000 0.435 143 M N 1.441 121.064 119.600 0.037 0.000 2.108 143 M HA -0.057 4.419 4.480 -0.008 0.000 0.261 143 M C 2.146 178.483 176.300 0.062 0.000 1.066 143 M CA 1.319 56.648 55.300 0.049 0.000 1.107 143 M CB -1.643 30.982 32.600 0.042 0.000 1.356 143 M HN 0.207 nan 8.290 nan 0.000 0.406 144 N N 0.998 119.730 118.700 0.053 0.000 2.007 144 N HA -0.188 4.548 4.740 -0.008 0.000 0.197 144 N C 1.650 177.214 175.510 0.090 0.000 1.050 144 N CA 1.572 54.658 53.050 0.060 0.000 0.856 144 N CB -0.486 38.029 38.487 0.045 0.000 1.050 144 N HN 0.210 nan 8.380 nan 0.000 0.423 145 L N 0.481 121.755 121.223 0.084 0.000 2.051 145 L HA -0.167 4.169 4.340 -0.008 0.000 0.214 145 L C 2.077 179.104 176.870 0.262 0.000 1.076 145 L CA 1.575 56.485 54.840 0.116 0.000 0.758 145 L CB -0.499 41.568 42.059 0.013 0.000 0.890 145 L HN 0.326 nan 8.230 nan 0.000 0.433 146 L N -1.197 120.157 121.223 0.219 0.000 2.005 146 L HA -0.178 4.157 4.340 -0.008 0.000 0.207 146 L C 2.735 179.770 176.870 0.275 0.000 1.072 146 L CA 1.398 56.440 54.840 0.337 0.000 0.744 146 L CB -0.665 41.513 42.059 0.199 0.000 0.895 146 L HN 0.196 nan 8.230 nan 0.000 0.433 147 R N -0.231 120.360 120.500 0.152 0.000 2.170 147 R HA -0.168 4.167 4.340 -0.008 0.000 0.242 147 R C 2.440 178.791 176.300 0.084 0.000 1.145 147 R CA 1.468 57.622 56.100 0.090 0.000 0.984 147 R CB -0.450 29.891 30.300 0.069 0.000 0.869 147 R HN 0.280 nan 8.270 nan 0.000 0.455 148 S N 0.082 115.870 115.700 0.146 0.000 2.507 148 S HA -0.052 4.414 4.470 -0.008 0.000 0.235 148 S C 1.524 176.163 174.600 0.064 0.000 0.988 148 S CA 0.986 59.271 58.200 0.142 0.000 0.944 148 S CB 0.020 63.342 63.200 0.203 0.000 0.762 148 S HN 0.496 nan 8.310 nan 0.000 0.526 149 G N -0.327 108.451 108.800 -0.037 0.000 3.383 149 G HA2 0.421 4.377 3.960 -0.008 0.000 0.251 149 G HA3 0.421 4.377 3.960 -0.008 0.000 0.251 149 G C 0.857 175.481 174.900 -0.460 0.000 1.203 149 G CA -0.012 44.654 45.100 -0.723 0.000 0.852 149 G HN 1.043 nan 8.290 nan 0.000 0.531 150 G N -0.284 108.396 108.800 -0.200 0.000 2.323 150 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.292 150 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.292 150 G C -0.042 174.800 174.900 -0.096 0.000 1.040 150 G CA 0.090 45.116 45.100 -0.123 0.000 0.942 150 G HN 0.440 nan 8.290 nan 0.000 0.506 151 L N 1.777 122.955 121.223 -0.075 0.000 2.307 151 L HA 0.529 4.865 4.340 -0.008 0.000 0.284 151 L C 1.237 178.092 176.870 -0.024 0.000 1.023 151 L CA -1.182 53.616 54.840 -0.071 0.000 0.810 151 L CB 1.046 43.059 42.059 -0.077 0.000 1.231 151 L HN 0.485 nan 8.230 nan 0.000 0.423 152 H N 0.813 119.885 119.070 0.003 0.000 2.408 152 H HA 0.232 4.784 4.556 -0.006 0.000 0.352 152 H C -0.333 175.014 175.328 0.032 0.000 1.607 152 H CA -0.676 55.379 56.048 0.012 0.000 1.445 152 H CB 0.573 30.337 29.762 0.004 0.000 1.664 152 H HN 0.561 nan 8.280 nan 0.000 0.605 153 D N 0.472 120.964 120.400 0.154 0.000 2.088 153 D HA -0.159 4.476 4.640 -0.008 0.000 0.196 153 D C 1.838 178.175 176.300 0.061 0.000 0.983 153 D CA 1.044 55.096 54.000 0.086 0.000 0.846 153 D CB -0.307 40.548 40.800 0.092 0.000 0.992 153 D HN 0.624 nan 8.370 nan 0.000 0.448 154 E N 0.178 120.441 120.200 0.105 0.000 2.114 154 E HA -0.209 4.136 4.350 -0.008 0.000 0.199 154 E C 2.202 178.832 176.600 0.051 0.000 1.008 154 E CA 0.646 57.099 56.400 0.089 0.000 0.810 154 E CB -0.211 29.552 29.700 0.106 0.000 0.739 154 E HN 0.086 nan 8.360 nan 0.000 0.456 155 L N 0.432 121.601 121.223 -0.089 0.000 2.072 155 L HA -0.070 4.265 4.340 -0.008 0.000 0.205 155 L C 2.210 179.055 176.870 -0.042 0.000 1.079 155 L CA 1.865 56.617 54.840 -0.146 0.000 0.752 155 L CB -0.472 41.296 42.059 -0.484 0.000 0.906 155 L HN 0.005 nan 8.230 nan 0.000 0.436 156 A N -0.687 122.097 122.820 -0.060 0.000 1.930 156 A HA -0.022 4.294 4.320 -0.008 0.000 0.217 156 A C 2.374 179.990 177.584 0.053 0.000 1.175 156 A CA 1.492 53.543 52.037 0.023 0.000 0.627 156 A CB -1.010 18.008 19.000 0.031 0.000 0.815 156 A HN 0.536 nan 8.150 nan 0.000 0.443 157 A N -0.833 122.024 122.820 0.062 0.000 1.827 157 A HA -0.159 4.157 4.320 -0.008 0.000 0.215 157 A C 2.088 179.724 177.584 0.088 0.000 1.212 157 A CA 1.732 53.815 52.037 0.076 0.000 0.624 157 A CB -1.329 17.724 19.000 0.089 0.000 0.853 157 A HN 0.699 nan 8.150 nan 0.000 0.450 158 Y N 0.854 121.164 120.300 0.016 0.000 2.096 158 Y HA -0.258 4.289 4.550 -0.005 0.000 0.278 158 Y C 2.545 178.460 175.900 0.026 0.000 1.192 158 Y CA 1.962 60.074 58.100 0.021 0.000 1.143 158 Y CB -0.898 37.571 38.460 0.016 0.000 0.963 158 Y HN 0.295 nan 8.280 nan 0.000 0.505 159 G N -0.710 108.158 108.800 0.114 0.000 2.574 159 G HA2 -0.372 3.584 3.960 -0.008 0.000 0.220 159 G HA3 -0.372 3.584 3.960 -0.008 0.000 0.220 159 G C 1.941 176.821 174.900 -0.033 0.000 1.173 159 G CA 1.202 46.339 45.100 0.061 0.000 0.772 159 G HN 0.670 nan 8.290 nan 0.000 0.585 160 G N 0.575 109.362 108.800 -0.021 0.000 2.476 160 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.218 160 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.218 160 G C 1.524 176.384 174.900 -0.067 0.000 1.164 160 G CA 1.454 46.541 45.100 -0.022 0.000 0.768 160 G HN 0.435 nan 8.290 nan 0.000 0.560 161 D N 0.398 120.706 120.400 -0.153 0.000 2.177 161 D HA -0.174 4.462 4.640 -0.008 0.000 0.189 161 D C 2.522 178.697 176.300 -0.209 0.000 1.002 161 D CA 1.454 55.324 54.000 -0.217 0.000 0.845 161 D CB -0.402 40.155 40.800 -0.406 0.000 0.960 161 D HN 0.190 nan 8.370 nan 0.000 0.447 162 L N 0.403 121.420 121.223 -0.344 0.000 2.043 162 L HA -0.189 4.147 4.340 -0.008 0.000 0.212 162 L C 2.659 179.544 176.870 0.027 0.000 1.075 162 L CA 1.310 56.052 54.840 -0.163 0.000 0.752 162 L CB -0.438 41.550 42.059 -0.118 0.000 0.891 162 L HN 0.133 nan 8.230 nan 0.000 0.432 163 L N -1.165 120.079 121.223 0.035 0.000 1.994 163 L HA -0.236 4.099 4.340 -0.008 0.000 0.208 163 L C 2.767 179.738 176.870 0.168 0.000 1.071 163 L CA 1.752 56.672 54.840 0.133 0.000 0.745 163 L CB -0.897 41.210 42.059 0.080 0.000 0.892 163 L HN 0.498 nan 8.230 nan 0.000 0.431 164 S N -1.405 114.354 115.700 0.098 0.000 2.382 164 S HA -0.187 4.278 4.470 -0.008 0.000 0.228 164 S C 1.950 176.606 174.600 0.094 0.000 1.027 164 S CA 1.588 59.856 58.200 0.113 0.000 0.991 164 S CB -0.862 62.395 63.200 0.094 0.000 0.823 164 S HN 0.415 nan 8.310 nan 0.000 0.469 165 T N 2.120 116.712 114.554 0.063 0.000 2.595 165 T HA -0.081 4.264 4.350 -0.008 0.000 0.264 165 T C 1.316 176.067 174.700 0.085 0.000 1.058 165 T CA 1.539 63.670 62.100 0.052 0.000 1.166 165 T CB -0.897 67.989 68.868 0.030 0.000 0.863 165 T HN 0.442 nan 8.240 nan 0.000 0.415 166 F N 2.381 122.335 119.950 0.007 0.000 2.063 166 F HA -0.214 4.304 4.527 -0.016 0.000 0.298 166 F C 2.245 178.081 175.800 0.060 0.000 1.109 166 F CA 1.111 59.125 58.000 0.023 0.000 1.212 166 F CB -0.886 38.120 39.000 0.009 0.000 0.973 166 F HN -0.038 nan 8.300 nan 0.000 0.480 167 V N 0.528 120.340 119.914 -0.170 0.000 2.427 167 V HA -0.290 3.826 4.120 -0.008 0.000 0.248 167 V C 2.421 178.375 176.094 -0.233 0.000 1.051 167 V CA 2.068 64.271 62.300 -0.163 0.000 1.048 167 V CB -1.629 30.276 31.823 0.137 0.000 0.666 167 V HN 0.611 nan 8.190 nan 0.000 0.456 168 T N 0.323 114.750 114.554 -0.213 0.000 2.569 168 T HA -0.268 4.078 4.350 -0.008 0.000 0.263 168 T C 2.081 176.564 174.700 -0.362 0.000 1.074 168 T CA 1.719 63.566 62.100 -0.421 0.000 1.176 168 T CB -1.014 67.724 68.868 -0.216 0.000 0.863 168 T HN 0.518 nan 8.240 nan 0.000 0.410 169 A N 2.129 124.818 122.820 -0.218 0.000 1.909 169 A HA -0.314 4.001 4.320 -0.008 0.000 0.221 169 A C 2.401 179.872 177.584 -0.188 0.000 1.223 169 A CA 2.387 54.330 52.037 -0.158 0.000 0.658 169 A CB -1.128 17.823 19.000 -0.081 0.000 0.831 169 A HN 0.578 nan 8.150 nan 0.000 0.462 170 E N -0.598 119.446 120.200 -0.261 0.000 2.070 170 E HA -0.219 4.126 4.350 -0.008 0.000 0.197 170 E C 2.396 178.874 176.600 -0.203 0.000 1.004 170 E CA 1.458 57.727 56.400 -0.219 0.000 0.805 170 E CB -0.532 29.005 29.700 -0.272 0.000 0.744 170 E HN 0.600 nan 8.360 nan 0.000 0.451 171 A N 0.898 123.539 122.820 -0.297 0.000 1.933 171 A HA -0.141 4.174 4.320 -0.008 0.000 0.218 171 A C 2.429 179.879 177.584 -0.223 0.000 1.175 171 A CA 1.009 52.861 52.037 -0.308 0.000 0.628 171 A CB -0.651 17.997 19.000 -0.586 0.000 0.814 171 A HN 0.211 nan 8.150 nan 0.000 0.444 172 L N -0.712 120.376 121.223 -0.225 0.000 1.989 172 L HA -0.236 4.099 4.340 -0.008 0.000 0.211 172 L C 2.747 179.570 176.870 -0.080 0.000 1.071 172 L CA 1.778 56.540 54.840 -0.129 0.000 0.749 172 L CB -0.628 41.363 42.059 -0.113 0.000 0.890 172 L HN 0.465 nan 8.230 nan 0.000 0.431 173 E N -0.412 119.743 120.200 -0.075 0.000 2.108 173 E HA -0.310 4.035 4.350 -0.008 0.000 0.203 173 E C 2.205 178.787 176.600 -0.029 0.000 1.022 173 E CA 1.634 58.012 56.400 -0.036 0.000 0.823 173 E CB -0.085 29.598 29.700 -0.029 0.000 0.744 173 E HN 0.404 nan 8.360 nan 0.000 0.456 174 Q N 0.207 119.976 119.800 -0.053 0.000 2.062 174 Q HA -0.086 4.249 4.340 -0.008 0.000 0.196 174 Q C 2.244 178.224 176.000 -0.034 0.000 0.967 174 Q CA 1.035 56.812 55.803 -0.043 0.000 0.832 174 Q CB -0.448 28.249 28.738 -0.070 0.000 0.899 174 Q HN 0.127 nan 8.270 nan 0.000 0.442 175 S N 0.669 116.343 115.700 -0.043 0.000 2.408 175 S HA -0.203 4.262 4.470 -0.008 0.000 0.241 175 S C 1.397 175.988 174.600 -0.015 0.000 1.080 175 S CA 2.065 60.249 58.200 -0.026 0.000 1.109 175 S CB -0.333 62.849 63.200 -0.029 0.000 0.966 175 S HN 0.502 nan 8.310 nan 0.000 0.449 176 S N 1.047 116.739 115.700 -0.014 0.000 2.596 176 S HA 0.482 4.948 4.470 -0.008 0.000 0.248 176 S C 0.159 174.763 174.600 0.006 0.000 1.162 176 S CA -0.834 57.362 58.200 -0.006 0.000 1.185 176 S CB -0.038 63.157 63.200 -0.008 0.000 0.833 176 S HN 0.432 nan 8.310 nan 0.000 0.472 184 G N 1.533 110.330 108.800 -0.004 0.000 2.833 184 G HA2 -0.358 3.598 3.960 -0.008 0.000 0.260 184 G HA3 -0.358 3.598 3.960 -0.008 0.000 0.260 184 G C 0.111 175.013 174.900 0.002 0.000 1.412 184 G CA 0.101 45.199 45.100 -0.003 0.000 0.986 184 G HN 0.399 nan 8.290 nan 0.000 0.556 185 R N 1.409 121.911 120.500 0.004 0.000 3.732 185 R HA 0.354 4.689 4.340 -0.008 0.000 0.258 185 R C 1.331 177.641 176.300 0.016 0.000 1.661 185 R CA 0.374 56.481 56.100 0.012 0.000 1.424 185 R CB -0.094 30.211 30.300 0.008 0.000 1.308 185 R HN 0.433 nan 8.270 nan 0.000 0.634 186 E N -0.042 120.167 120.200 0.015 0.000 2.127 186 E HA -0.050 4.296 4.350 -0.008 0.000 0.191 186 E C 1.431 178.050 176.600 0.031 0.000 0.964 186 E CA 0.911 57.322 56.400 0.018 0.000 0.832 186 E CB 0.232 29.938 29.700 0.010 0.000 0.790 186 E HN 0.322 nan 8.360 nan 0.000 0.465 187 Q N 0.277 120.093 119.800 0.027 0.000 2.020 187 Q HA -0.091 4.244 4.340 -0.008 0.000 0.202 187 Q C 2.173 178.221 176.000 0.080 0.000 0.982 187 Q CA 1.662 57.484 55.803 0.032 0.000 0.838 187 Q CB -0.264 28.474 28.738 0.001 0.000 0.899 187 Q HN 0.256 nan 8.270 nan 0.000 0.423 188 A N 1.084 123.953 122.820 0.081 0.000 1.933 188 A HA -0.110 4.206 4.320 -0.008 0.000 0.218 188 A C 2.272 179.932 177.584 0.127 0.000 1.175 188 A CA 1.586 53.707 52.037 0.140 0.000 0.628 188 A CB -1.342 17.715 19.000 0.095 0.000 0.814 188 A HN 0.484 nan 8.150 nan 0.000 0.444 189 G N -0.234 108.609 108.800 0.071 0.000 2.586 189 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.218 189 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.218 189 G C 1.528 176.456 174.900 0.046 0.000 1.216 189 G CA 1.691 46.816 45.100 0.041 0.000 0.786 189 G HN 0.371 nan 8.290 nan 0.000 0.583 190 V N 0.479 120.433 119.914 0.067 0.000 2.358 190 V HA -0.069 4.046 4.120 -0.008 0.000 0.246 190 V C 2.331 178.494 176.094 0.116 0.000 1.047 190 V CA 1.658 64.000 62.300 0.070 0.000 1.035 190 V CB -0.712 31.150 31.823 0.065 0.000 0.658 190 V HN 0.344 nan 8.190 nan 0.000 0.452 191 F N 2.088 122.039 119.950 0.002 0.000 2.065 191 F HA -0.253 4.266 4.527 -0.013 0.000 0.298 191 F C 2.345 178.155 175.800 0.017 0.000 1.112 191 F CA 1.577 59.579 58.000 0.003 0.000 1.212 191 F CB -0.978 38.020 39.000 -0.002 0.000 0.975 191 F HN 0.084 nan 8.300 nan 0.000 0.476 192 A N -0.197 122.544 122.820 -0.131 0.000 1.892 192 A HA -0.300 4.015 4.320 -0.008 0.000 0.218 192 A C 2.259 179.763 177.584 -0.132 0.000 1.188 192 A CA 2.226 54.134 52.037 -0.215 0.000 0.631 192 A CB -1.373 17.586 19.000 -0.069 0.000 0.822 192 A HN 0.589 nan 8.150 nan 0.000 0.447 193 D N -1.166 119.200 120.400 -0.056 0.000 2.149 193 D HA -0.118 4.518 4.640 -0.008 0.000 0.201 193 D C 2.104 178.416 176.300 0.019 0.000 0.972 193 D CA 1.244 55.230 54.000 -0.023 0.000 0.835 193 D CB -0.033 40.748 40.800 -0.032 0.000 0.966 193 D HN 0.646 nan 8.370 nan 0.000 0.476 194 Q N -0.023 119.777 119.800 -0.000 0.000 2.230 194 Q HA -0.111 4.225 4.340 -0.008 0.000 0.202 194 Q C 2.130 178.126 176.000 -0.007 0.000 0.963 194 Q CA 0.373 56.189 55.803 0.023 0.000 0.866 194 Q CB 0.102 28.872 28.738 0.054 0.000 0.931 194 Q HN 0.190 nan 8.270 nan 0.000 0.452 195 L N -0.213 120.928 121.223 -0.137 0.000 2.056 195 L HA -0.162 4.173 4.340 -0.008 0.000 0.207 195 L C 2.104 178.968 176.870 -0.011 0.000 1.078 195 L CA 2.045 56.792 54.840 -0.155 0.000 0.749 195 L CB -0.525 41.287 42.059 -0.411 0.000 0.901 195 L HN 0.217 nan 8.230 nan 0.000 0.433 196 H N -1.335 117.680 119.070 -0.092 0.000 2.491 196 H HA 0.020 4.570 4.556 -0.009 0.000 0.290 196 H C 1.976 177.288 175.328 -0.027 0.000 1.050 196 H CA 1.304 57.319 56.048 -0.054 0.000 1.309 196 H CB 0.022 29.749 29.762 -0.058 0.000 1.392 196 H HN 0.423 nan 8.280 nan 0.000 0.554 197 G N -0.870 107.999 108.800 0.115 0.000 2.411 197 G HA2 -0.274 3.682 3.960 -0.008 0.000 0.213 197 G HA3 -0.274 3.682 3.960 -0.008 0.000 0.213 197 G C 1.505 176.427 174.900 0.037 0.000 1.166 197 G CA 0.480 45.627 45.100 0.079 0.000 0.802 197 G HN 0.554 nan 8.290 nan 0.000 0.533 198 Y N 1.007 121.266 120.300 -0.068 0.000 2.224 198 Y HA -0.009 4.536 4.550 -0.008 0.000 0.289 198 Y C 2.495 178.316 175.900 -0.131 0.000 1.146 198 Y CA 1.142 59.189 58.100 -0.089 0.000 1.182 198 Y CB -0.077 38.331 38.460 -0.086 0.000 0.983 198 Y HN 0.085 nan 8.280 nan 0.000 0.524 199 L N 0.453 121.594 121.223 -0.137 0.000 1.976 199 L HA -0.255 4.080 4.340 -0.008 0.000 0.209 199 L C 2.891 179.595 176.870 -0.276 0.000 1.071 199 L CA 2.070 56.764 54.840 -0.244 0.000 0.746 199 L CB -1.027 40.929 42.059 -0.172 0.000 0.890 199 L HN 0.278 nan 8.230 nan 0.000 0.432 200 K N 0.020 120.277 120.400 -0.238 0.000 2.097 200 K HA -0.158 4.158 4.320 -0.008 0.000 0.206 200 K C 1.938 178.445 176.600 -0.154 0.000 1.049 200 K CA 1.722 57.899 56.287 -0.184 0.000 0.933 200 K CB -1.254 31.145 32.500 -0.168 0.000 0.717 200 K HN 0.598 nan 8.250 nan 0.000 0.442 201 S N -0.256 115.338 115.700 -0.176 0.000 2.650 201 S HA 0.244 4.709 4.470 -0.008 0.000 0.219 201 S C 0.619 175.072 174.600 -0.244 0.000 0.960 201 S CA -0.395 57.709 58.200 -0.160 0.000 0.925 201 S CB -0.467 62.666 63.200 -0.112 0.000 0.775 201 S HN 0.297 nan 8.310 nan 0.000 0.525 202 L N 2.752 123.765 121.223 -0.350 0.000 2.464 202 L HA 0.447 4.782 4.340 -0.008 0.000 0.264 202 L C -2.392 174.388 176.870 -0.149 0.000 1.199 202 L CA -1.868 52.725 54.840 -0.412 0.000 0.818 202 L CB -0.146 41.553 42.059 -0.600 0.000 1.102 202 L HN 0.025 nan 8.230 nan 0.000 0.473 203 P HA 0.172 nan 4.420 nan 0.000 0.276 203 P C -0.509 176.882 177.300 0.151 0.000 1.230 203 P CA -0.210 62.942 63.100 0.086 0.000 0.776 203 P CB 0.845 32.626 31.700 0.135 0.000 0.888 204 A N 2.750 125.616 122.820 0.076 0.000 1.930 204 A HA -0.102 4.214 4.320 -0.008 0.000 0.215 204 A C 1.969 179.583 177.584 0.050 0.000 1.176 204 A CA 1.967 54.045 52.037 0.067 0.000 0.632 204 A CB -1.724 17.297 19.000 0.035 0.000 0.819 204 A HN 0.592 nan 8.150 nan 0.000 0.445 205 T N -3.119 111.452 114.554 0.028 0.000 2.821 205 T HA -0.070 4.276 4.350 -0.008 0.000 0.267 205 T C 1.858 176.521 174.700 -0.062 0.000 1.046 205 T CA 1.981 64.075 62.100 -0.011 0.000 1.139 205 T CB -0.383 68.478 68.868 -0.011 0.000 0.871 205 T HN 0.219 nan 8.240 nan 0.000 0.454 206 S N 0.163 115.812 115.700 -0.084 0.000 2.503 206 S HA 0.361 4.826 4.470 -0.008 0.000 0.217 206 S C 0.016 174.223 174.600 -0.655 0.000 0.999 206 S CA -0.174 57.820 58.200 -0.344 0.000 0.914 206 S CB -0.087 62.883 63.200 -0.384 0.000 0.782 206 S HN 0.581 nan 8.310 nan 0.000 0.520 207 F N 1.307 121.241 119.950 -0.027 0.000 2.577 207 F HA 0.336 4.858 4.527 -0.009 0.000 0.342 207 F C -1.926 173.861 175.800 -0.022 0.000 1.479 207 F CA -1.906 56.077 58.000 -0.028 0.000 1.110 207 F CB 1.114 40.086 39.000 -0.046 0.000 1.306 207 F HN -0.021 nan 8.300 nan 0.000 0.554 208 P HA -0.179 nan 4.420 nan 0.000 0.215 208 P C 1.045 178.397 177.300 0.085 0.000 1.157 208 P CA 1.607 64.742 63.100 0.058 0.000 0.868 208 P CB 0.368 32.068 31.700 0.001 0.000 0.788 209 N N 0.087 118.830 118.700 0.071 0.000 2.084 209 N HA -0.072 4.663 4.740 -0.008 0.000 0.190 209 N C 2.016 177.599 175.510 0.121 0.000 1.030 209 N CA 1.123 54.219 53.050 0.078 0.000 0.849 209 N CB -0.557 37.959 38.487 0.049 0.000 1.012 209 N HN 0.208 nan 8.380 nan 0.000 0.423 210 L N 0.889 122.182 121.223 0.117 0.000 2.141 210 L HA -0.063 4.273 4.340 -0.008 0.000 0.209 210 L C 2.390 179.269 176.870 0.015 0.000 1.094 210 L CA 0.653 55.534 54.840 0.068 0.000 0.763 210 L CB -0.509 41.591 42.059 0.068 0.000 0.908 210 L HN -0.037 nan 8.230 nan 0.000 0.437 211 V N -0.409 119.529 119.914 0.040 0.000 2.343 211 V HA -0.318 3.797 4.120 -0.008 0.000 0.247 211 V C 2.408 178.509 176.094 0.011 0.000 1.051 211 V CA 2.003 64.302 62.300 -0.002 0.000 1.036 211 V CB -0.649 31.191 31.823 0.028 0.000 0.654 211 V HN 0.496 nan 8.190 nan 0.000 0.451 212 H N -0.931 118.127 119.070 -0.020 0.000 2.462 212 H HA 0.083 4.634 4.556 -0.009 0.000 0.292 212 H C 1.464 176.781 175.328 -0.018 0.000 1.049 212 H CA 1.228 57.267 56.048 -0.014 0.000 1.334 212 H CB 0.168 29.930 29.762 -0.000 0.000 1.404 212 H HN 0.341 nan 8.280 nan 0.000 0.544 213 L N -0.330 120.923 121.223 0.050 0.000 3.168 213 L HA 0.355 4.691 4.340 -0.008 0.000 0.277 213 L C 1.807 178.656 176.870 -0.035 0.000 1.245 213 L CA 0.253 55.107 54.840 0.024 0.000 1.035 213 L CB 0.460 42.572 42.059 0.088 0.000 1.399 213 L HN 0.261 nan 8.230 nan 0.000 0.580 214 A N 0.408 123.155 122.820 -0.121 0.000 1.978 214 A HA -0.101 4.214 4.320 -0.008 0.000 0.220 214 A C 2.176 179.677 177.584 -0.138 0.000 1.170 214 A CA 1.956 53.847 52.037 -0.243 0.000 0.636 214 A CB -0.569 18.116 19.000 -0.524 0.000 0.810 214 A HN 0.468 nan 8.150 nan 0.000 0.448 215 G N 0.095 108.899 108.800 0.006 0.000 2.616 215 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.215 215 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.215 215 G C -0.262 174.697 174.900 0.098 0.000 1.284 215 G CA 0.993 46.200 45.100 0.179 0.000 0.823 215 G HN 0.448 nan 8.290 nan 0.000 0.569 216 P HA -0.122 nan 4.420 nan 0.000 0.220 216 P C 1.447 178.775 177.300 0.047 0.000 1.142 216 P CA 1.049 64.178 63.100 0.048 0.000 0.801 216 P CB -0.022 31.704 31.700 0.044 0.000 0.764 217 I N -0.555 120.040 120.570 0.041 0.000 2.364 217 I HA -0.109 4.056 4.170 -0.008 0.000 0.241 217 I C 2.286 178.422 176.117 0.032 0.000 1.082 217 I CA 1.743 63.063 61.300 0.033 0.000 1.401 217 I CB -1.026 36.986 38.000 0.019 0.000 1.126 217 I HN -0.045 nan 8.210 nan 0.000 0.429 218 T N -1.872 112.708 114.554 0.044 0.000 3.072 218 T HA -0.011 4.335 4.350 -0.008 0.000 0.266 218 T C 1.178 175.899 174.700 0.035 0.000 1.127 218 T CA 0.178 62.299 62.100 0.035 0.000 1.107 218 T CB -0.521 68.397 68.868 0.083 0.000 0.910 218 T HN 0.192 nan 8.240 nan 0.000 0.513 219 S N 2.383 118.112 115.700 0.048 0.000 2.673 219 S HA 0.046 4.511 4.470 -0.008 0.000 0.308 219 S C 0.707 175.322 174.600 0.024 0.000 1.246 219 S CA -0.602 57.616 58.200 0.031 0.000 1.077 219 S CB -0.484 62.739 63.200 0.038 0.000 0.814 219 S HN 0.615 nan 8.310 nan 0.000 0.503 220 L N 2.476 123.706 121.223 0.012 0.000 3.073 220 L HA 0.593 4.929 4.340 -0.008 0.000 0.242 220 L C -0.052 176.828 176.870 0.017 0.000 1.317 220 L CA -0.473 54.377 54.840 0.016 0.000 1.081 220 L CB 0.142 42.209 42.059 0.012 0.000 1.456 220 L HN 0.392 nan 8.230 nan 0.000 0.525 221 D N 1.059 121.474 120.400 0.025 0.000 2.505 221 D HA 0.109 4.744 4.640 -0.008 0.000 0.242 221 D C 1.350 177.679 176.300 0.048 0.000 1.136 221 D CA 0.253 54.270 54.000 0.030 0.000 0.954 221 D CB 1.496 42.313 40.800 0.029 0.000 1.002 221 D HN 0.487 nan 8.370 nan 0.000 0.512 222 S N 1.699 117.423 115.700 0.040 0.000 2.383 222 S HA -0.155 4.311 4.470 -0.008 0.000 0.227 222 S C 1.434 176.091 174.600 0.094 0.000 1.026 222 S CA 0.730 58.963 58.200 0.055 0.000 0.981 222 S CB 0.090 63.298 63.200 0.014 0.000 0.818 222 S HN 0.382 nan 8.310 nan 0.000 0.472 223 D N 1.217 121.657 120.400 0.067 0.000 2.126 223 D HA -0.140 4.496 4.640 -0.008 0.000 0.190 223 D C 2.249 178.652 176.300 0.173 0.000 1.001 223 D CA 1.178 55.238 54.000 0.100 0.000 0.841 223 D CB -0.108 40.727 40.800 0.058 0.000 0.949 223 D HN 0.227 nan 8.370 nan 0.000 0.446 224 R N 0.856 121.429 120.500 0.121 0.000 2.093 224 R HA 0.057 4.392 4.340 -0.008 0.000 0.224 224 R C 2.264 178.637 176.300 0.121 0.000 1.101 224 R CA 0.592 56.757 56.100 0.109 0.000 0.979 224 R CB -0.305 30.038 30.300 0.071 0.000 0.877 224 R HN 0.200 nan 8.270 nan 0.000 0.441 225 R N -0.963 119.617 120.500 0.134 0.000 2.152 225 R HA -0.119 4.216 4.340 -0.008 0.000 0.232 225 R C 2.013 178.436 176.300 0.205 0.000 1.117 225 R CA 1.332 57.517 56.100 0.142 0.000 0.981 225 R CB -0.323 30.055 30.300 0.131 0.000 0.870 225 R HN 0.152 nan 8.270 nan 0.000 0.451 226 F N 2.018 122.024 119.950 0.093 0.000 2.118 226 F HA -0.069 4.444 4.527 -0.024 0.000 0.293 226 F C 2.076 177.973 175.800 0.162 0.000 1.102 226 F CA 1.239 59.314 58.000 0.124 0.000 1.247 226 F CB 0.053 39.080 39.000 0.045 0.000 1.017 226 F HN -0.161 nan 8.300 nan 0.000 0.475 227 E N 0.835 121.076 120.200 0.069 0.000 2.209 227 E HA -0.214 4.132 4.350 -0.008 0.000 0.196 227 E C 2.456 179.017 176.600 -0.066 0.000 0.993 227 E CA 1.054 57.433 56.400 -0.035 0.000 0.819 227 E CB -0.650 29.091 29.700 0.068 0.000 0.745 227 E HN 0.488 nan 8.360 nan 0.000 0.477 228 L N 0.186 121.403 121.223 -0.009 0.000 1.988 228 L HA -0.101 4.234 4.340 -0.008 0.000 0.207 228 L C 2.505 179.329 176.870 -0.076 0.000 1.071 228 L CA 1.450 56.279 54.840 -0.018 0.000 0.744 228 L CB -0.877 41.196 42.059 0.023 0.000 0.893 228 L HN 0.204 nan 8.230 nan 0.000 0.433 229 G N -0.183 108.595 108.800 -0.037 0.000 2.507 229 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.221 229 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.221 229 G C 1.531 176.139 174.900 -0.487 0.000 1.119 229 G CA 0.881 45.840 45.100 -0.234 0.000 0.751 229 G HN 0.255 nan 8.290 nan 0.000 0.574 230 L N -0.557 120.491 121.223 -0.291 0.000 2.022 230 L HA 0.027 4.362 4.340 -0.008 0.000 0.204 230 L C 2.759 179.523 176.870 -0.177 0.000 1.076 230 L CA 1.295 55.979 54.840 -0.261 0.000 0.749 230 L CB -0.801 41.096 42.059 -0.270 0.000 0.903 230 L HN 0.200 nan 8.230 nan 0.000 0.439 231 E N 0.430 120.557 120.200 -0.122 0.000 2.172 231 E HA -0.306 4.039 4.350 -0.008 0.000 0.213 231 E C 2.007 178.562 176.600 -0.076 0.000 1.051 231 E CA 2.103 58.461 56.400 -0.070 0.000 0.860 231 E CB -0.246 29.427 29.700 -0.045 0.000 0.755 231 E HN 0.411 nan 8.360 nan 0.000 0.462 232 I N 0.128 120.627 120.570 -0.119 0.000 2.141 232 I HA -0.250 3.915 4.170 -0.008 0.000 0.236 232 I C 2.155 178.201 176.117 -0.119 0.000 1.071 232 I CA 0.581 61.812 61.300 -0.114 0.000 1.345 232 I CB -0.262 37.656 38.000 -0.136 0.000 1.066 232 I HN 0.130 nan 8.210 nan 0.000 0.406 233 I N 0.939 121.389 120.570 -0.201 0.000 2.118 233 I HA -0.323 3.842 4.170 -0.008 0.000 0.241 233 I C 2.640 178.724 176.117 -0.055 0.000 1.070 233 I CA 2.112 63.316 61.300 -0.160 0.000 1.327 233 I CB -0.986 36.861 38.000 -0.254 0.000 1.034 233 I HN 0.238 nan 8.210 nan 0.000 0.405 234 I N 0.886 121.429 120.570 -0.046 0.000 2.163 234 I HA -0.288 3.877 4.170 -0.008 0.000 0.243 234 I C 2.712 178.889 176.117 0.100 0.000 1.085 234 I CA 1.571 62.902 61.300 0.052 0.000 1.347 234 I CB -0.355 37.661 38.000 0.028 0.000 1.044 234 I HN 0.158 nan 8.210 nan 0.000 0.408 235 A N 0.524 123.371 122.820 0.045 0.000 1.969 235 A HA -0.100 4.215 4.320 -0.008 0.000 0.218 235 A C 2.417 180.019 177.584 0.029 0.000 1.169 235 A CA 1.663 53.725 52.037 0.041 0.000 0.635 235 A CB -1.380 17.630 19.000 0.017 0.000 0.810 235 A HN 0.474 nan 8.150 nan 0.000 0.445 236 G N -0.227 108.580 108.800 0.012 0.000 2.450 236 G HA2 -0.152 3.803 3.960 -0.008 0.000 0.220 236 G HA3 -0.152 3.803 3.960 -0.008 0.000 0.220 236 G C 1.532 176.452 174.900 0.033 0.000 1.130 236 G CA 1.062 46.169 45.100 0.012 0.000 0.760 236 G HN 0.436 nan 8.290 nan 0.000 0.557 237 L N -0.375 120.885 121.223 0.060 0.000 1.993 237 L HA 0.082 4.417 4.340 -0.008 0.000 0.206 237 L C 2.906 179.805 176.870 0.047 0.000 1.074 237 L CA 0.509 55.399 54.840 0.083 0.000 0.746 237 L CB -0.569 41.593 42.059 0.171 0.000 0.896 237 L HN 0.141 nan 8.230 nan 0.000 0.435 238 L N -0.169 121.085 121.223 0.052 0.000 2.034 238 L HA -0.330 4.005 4.340 -0.008 0.000 0.217 238 L C 2.832 179.689 176.870 -0.021 0.000 1.077 238 L CA 1.581 56.403 54.840 -0.031 0.000 0.769 238 L CB -0.761 41.298 42.059 0.001 0.000 0.890 238 L HN 0.350 nan 8.230 nan 0.000 0.435 239 A N 0.037 122.860 122.820 0.005 0.000 1.845 239 A HA -0.138 4.178 4.320 -0.008 0.000 0.215 239 A C 2.411 180.003 177.584 0.014 0.000 1.195 239 A CA 1.786 53.826 52.037 0.005 0.000 0.616 239 A CB -1.447 17.557 19.000 0.008 0.000 0.832 239 A HN 0.457 nan 8.150 nan 0.000 0.443 240 G N -0.252 108.562 108.800 0.024 0.000 2.529 240 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.219 240 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.219 240 G C 1.751 176.694 174.900 0.071 0.000 1.177 240 G CA 2.397 47.522 45.100 0.043 0.000 0.773 240 G HN 0.931 nan 8.290 nan 0.000 0.573 241 A N 0.852 123.693 122.820 0.036 0.000 1.953 241 A HA 0.135 4.451 4.320 -0.008 0.000 0.212 241 A C 2.349 179.980 177.584 0.079 0.000 1.250 241 A CA 2.136 54.197 52.037 0.040 0.000 0.726 241 A CB -1.404 17.551 19.000 -0.074 0.000 0.837 241 A HN 1.127 nan 8.150 nan 0.000 0.481 242 G N -0.677 108.126 108.800 0.005 0.000 3.180 242 G HA2 0.308 4.264 3.960 -0.008 0.000 0.252 242 G HA3 0.308 4.264 3.960 -0.008 0.000 0.252 242 G C 0.597 175.495 174.900 -0.003 0.000 0.871 242 G CA 0.290 45.386 45.100 -0.007 0.000 1.979 242 G HN 0.673 nan 8.290 nan 0.000 0.624 243 E N 0.977 121.184 120.200 0.011 0.000 2.112 243 E HA 0.000 4.345 4.350 -0.008 0.000 0.190 243 E C 1.959 178.544 176.600 -0.025 0.000 0.979 243 E CA 0.235 56.633 56.400 -0.004 0.000 0.814 243 E CB 0.090 29.793 29.700 0.005 0.000 0.762 243 E HN 0.467 nan 8.360 nan 0.000 0.460 244 A N 1.760 124.555 122.820 -0.043 0.000 2.522 244 A HA 0.163 4.478 4.320 -0.008 0.000 0.285 244 A C 0.136 177.700 177.584 -0.033 0.000 1.222 244 A CA 0.845 52.852 52.037 -0.048 0.000 0.931 244 A CB -0.640 18.324 19.000 -0.059 0.000 1.003 244 A HN 0.225 nan 8.150 nan 0.000 0.560 245 A N 0.000 122.803 122.820 -0.028 0.000 2.254 245 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 245 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 245 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486