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 3n59_1_T DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 0.792 121.361 120.570 -0.001 0.000 2.342 4 I HA 0.656 4.826 4.170 -0.000 0.000 0.291 4 I C -0.007 176.108 176.117 -0.004 0.000 1.010 4 I CA -1.091 60.205 61.300 -0.007 0.000 1.308 4 I CB 1.714 39.709 38.000 -0.009 0.000 1.400 4 I HN 0.271 nan 8.210 nan 0.000 0.488 5 V N 6.485 126.393 119.914 -0.010 0.000 2.448 5 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 5 V C -0.126 175.953 176.094 -0.024 0.000 1.025 5 V CA -0.885 61.412 62.300 -0.005 0.000 0.859 5 V CB 1.673 33.501 31.823 0.007 0.000 0.988 5 V HN 0.630 nan 8.190 nan 0.000 0.431 6 N N 3.376 122.062 118.700 -0.024 0.000 2.419 6 N HA 0.373 5.113 4.740 -0.000 0.000 0.264 6 N C -0.759 174.727 175.510 -0.039 0.000 1.031 6 N CA -0.209 52.808 53.050 -0.055 0.000 0.951 6 N CB 2.213 40.670 38.487 -0.051 0.000 1.101 6 N HN 0.386 nan 8.380 nan 0.000 0.488 7 V N 4.533 124.407 119.914 -0.066 0.000 2.328 7 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 7 V C 0.349 176.408 176.094 -0.058 0.000 1.021 7 V CA -0.545 61.740 62.300 -0.025 0.000 0.838 7 V CB 0.593 32.397 31.823 -0.032 0.000 0.999 7 V HN 0.473 nan 8.190 nan 0.000 0.447 8 I N 5.212 125.788 120.570 0.010 0.000 2.389 8 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 8 I C -0.347 175.837 176.117 0.112 0.000 0.999 8 I CA -0.415 60.904 61.300 0.032 0.000 1.129 8 I CB 1.665 39.720 38.000 0.092 0.000 1.288 8 I HN 0.481 nan 8.210 nan 0.000 0.444 9 N N 4.324 123.107 118.700 0.138 0.000 2.372 9 N HA 0.450 5.190 4.740 -0.000 0.000 0.291 9 N C 0.086 175.682 175.510 0.142 0.000 1.024 9 N CA -0.229 52.916 53.050 0.159 0.000 0.873 9 N CB 2.436 41.047 38.487 0.206 0.000 1.206 9 N HN 0.767 nan 8.380 nan 0.000 0.486 10 G N 1.499 110.358 108.800 0.100 0.000 2.494 10 G HA2 0.332 4.292 3.960 -0.000 0.000 0.270 10 G HA3 0.332 4.292 3.960 -0.000 0.000 0.270 10 G C -2.511 172.422 174.900 0.055 0.000 1.423 10 G CA -0.945 44.198 45.100 0.071 0.000 1.055 10 G HN 0.283 nan 8.290 nan 0.000 0.536 11 P HA 0.055 nan 4.420 nan 0.000 0.266 11 P C -0.062 177.261 177.300 0.038 0.000 1.193 11 P CA 0.317 63.434 63.100 0.029 0.000 0.770 11 P CB 0.353 32.069 31.700 0.026 0.000 0.836 12 N N -0.225 118.492 118.700 0.028 0.000 2.900 12 N HA -0.174 4.566 4.740 -0.000 0.000 0.240 12 N C 0.378 175.913 175.510 0.042 0.000 0.953 12 N CA 0.732 53.803 53.050 0.034 0.000 0.950 12 N CB -1.656 36.861 38.487 0.050 0.000 1.102 12 N HN 0.254 nan 8.380 nan 0.000 0.593 13 L N 0.174 121.422 121.223 0.041 0.000 2.558 13 L HA 0.270 4.610 4.340 -0.000 0.000 0.225 13 L C 2.266 179.161 176.870 0.042 0.000 1.128 13 L CA 1.366 56.251 54.840 0.075 0.000 0.868 13 L CB -0.254 41.874 42.059 0.116 0.000 1.006 13 L HN 0.336 nan 8.230 nan 0.000 0.454 14 G N -1.220 107.540 108.800 -0.066 0.000 2.712 14 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.212 14 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.212 14 G C 1.395 176.287 174.900 -0.014 0.000 1.142 14 G CA -0.143 44.876 45.100 -0.136 0.000 0.789 14 G HN 0.140 nan 8.290 nan 0.000 0.535 15 R N 0.244 120.753 120.500 0.015 0.000 2.449 15 R HA 0.238 4.578 4.340 -0.000 0.000 0.262 15 R C 0.093 176.420 176.300 0.046 0.000 1.006 15 R CA -0.353 55.764 56.100 0.028 0.000 1.104 15 R CB -0.375 29.940 30.300 0.026 0.000 1.206 15 R HN 0.298 nan 8.270 nan 0.000 0.538 16 L N 1.087 122.349 121.223 0.065 0.000 2.530 16 L HA 0.077 4.417 4.340 -0.000 0.000 0.273 16 L C 0.981 177.882 176.870 0.051 0.000 1.141 16 L CA 0.565 55.447 54.840 0.069 0.000 0.905 16 L CB 0.433 42.546 42.059 0.090 0.000 1.202 16 L HN 0.495 nan 8.230 nan 0.000 0.473 17 G N 3.164 111.991 108.800 0.044 0.000 2.204 17 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 17 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 17 G C 0.058 174.975 174.900 0.028 0.000 1.062 17 G CA -0.264 44.856 45.100 0.033 0.000 0.798 17 G HN 0.622 nan 8.290 nan 0.000 0.496 26 G N 1.144 109.959 108.800 0.025 0.000 3.400 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 26 G C 0.669 175.580 174.900 0.018 0.000 1.411 26 G CA 0.445 45.556 45.100 0.019 0.000 0.917 26 G HN 1.508 nan 8.290 nan 0.000 0.570 27 T N 3.300 117.865 114.554 0.018 0.000 2.851 27 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 27 T C 0.820 175.528 174.700 0.015 0.000 0.977 27 T CA 0.706 62.812 62.100 0.010 0.000 1.126 27 T CB 1.316 70.186 68.868 0.004 0.000 0.916 27 T HN 1.085 nan 8.240 nan 0.000 0.529 28 T N -0.252 114.308 114.554 0.010 0.000 2.881 28 T HA 0.225 4.575 4.350 -0.000 0.000 0.278 28 T C 1.218 175.931 174.700 0.022 0.000 0.982 28 T CA -0.783 61.335 62.100 0.030 0.000 0.989 28 T CB 0.870 69.757 68.868 0.031 0.000 1.058 28 T HN 0.673 nan 8.240 nan 0.000 0.529 29 H N 0.266 119.315 119.070 -0.035 0.000 2.389 29 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 29 H C 1.301 176.588 175.328 -0.069 0.000 1.081 29 H CA 1.913 57.924 56.048 -0.061 0.000 1.345 29 H CB -0.003 29.731 29.762 -0.047 0.000 1.393 29 H HN 0.671 nan 8.280 nan 0.000 0.520 30 D N 0.610 121.040 120.400 0.049 0.000 2.117 30 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 30 D C 1.993 178.256 176.300 -0.062 0.000 0.987 30 D CA 0.994 54.994 54.000 -0.000 0.000 0.829 30 D CB -0.038 40.775 40.800 0.021 0.000 0.961 30 D HN 0.598 nan 8.370 nan 0.000 0.460 31 E N 0.191 120.356 120.200 -0.057 0.000 2.106 31 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 31 E C 2.115 178.646 176.600 -0.114 0.000 0.984 31 E CA 0.179 56.539 56.400 -0.066 0.000 0.806 31 E CB -0.005 29.671 29.700 -0.040 0.000 0.750 31 E HN 0.092 nan 8.360 nan 0.000 0.458 32 L N 0.675 121.790 121.223 -0.180 0.000 2.046 32 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 32 L C 2.178 178.856 176.870 -0.320 0.000 1.077 32 L CA 1.367 56.039 54.840 -0.280 0.000 0.747 32 L CB -0.331 41.477 42.059 -0.418 0.000 0.896 32 L HN -0.063 nan 8.230 nan 0.000 0.432 33 V N 0.265 119.972 119.914 -0.344 0.000 2.287 33 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 33 V C 2.825 178.824 176.094 -0.158 0.000 1.053 33 V CA 1.800 63.943 62.300 -0.263 0.000 1.027 33 V CB -1.430 30.277 31.823 -0.193 0.000 0.646 33 V HN 0.633 nan 8.190 nan 0.000 0.447 34 A N -0.530 122.219 122.820 -0.120 0.000 1.902 34 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 34 A C 2.211 179.751 177.584 -0.074 0.000 1.181 34 A CA 1.514 53.504 52.037 -0.079 0.000 0.623 34 A CB -0.479 18.486 19.000 -0.058 0.000 0.818 34 A HN 0.402 nan 8.150 nan 0.000 0.443 35 L N -0.463 120.709 121.223 -0.086 0.000 2.046 35 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 35 L C 2.486 179.318 176.870 -0.063 0.000 1.077 35 L CA 1.652 56.453 54.840 -0.066 0.000 0.747 35 L CB -0.972 41.048 42.059 -0.065 0.000 0.896 35 L HN 0.422 nan 8.230 nan 0.000 0.432 36 I N -0.296 120.215 120.570 -0.098 0.000 2.252 36 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 36 I C 2.364 178.446 176.117 -0.058 0.000 1.102 36 I CA 1.111 62.362 61.300 -0.081 0.000 1.385 36 I CB -0.120 37.796 38.000 -0.139 0.000 1.064 36 I HN 0.283 nan 8.210 nan 0.000 0.414 37 E N 0.249 120.408 120.200 -0.068 0.000 2.150 37 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 37 E C 2.274 178.854 176.600 -0.035 0.000 0.985 37 E CA 0.624 56.994 56.400 -0.051 0.000 0.814 37 E CB -0.080 29.587 29.700 -0.055 0.000 0.752 37 E HN 0.309 nan 8.360 nan 0.000 0.466 38 R N 1.070 121.550 120.500 -0.034 0.000 2.075 38 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 38 R C 2.038 178.329 176.300 -0.015 0.000 1.126 38 R CA 1.492 57.578 56.100 -0.023 0.000 0.963 38 R CB 0.029 30.315 30.300 -0.023 0.000 0.858 38 R HN 0.023 nan 8.270 nan 0.000 0.435 39 E N 0.122 120.314 120.200 -0.013 0.000 2.106 39 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 39 E C 1.639 178.239 176.600 -0.000 0.000 0.984 39 E CA 1.386 57.784 56.400 -0.002 0.000 0.806 39 E CB -0.069 29.635 29.700 0.006 0.000 0.750 39 E HN 0.421 nan 8.360 nan 0.000 0.458 40 A N 0.634 123.451 122.820 -0.006 0.000 1.898 40 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 40 A C 2.396 179.976 177.584 -0.007 0.000 1.181 40 A CA 1.741 53.774 52.037 -0.005 0.000 0.620 40 A CB -0.879 18.113 19.000 -0.013 0.000 0.819 40 A HN 0.361 nan 8.150 nan 0.000 0.442 41 A N -0.618 122.196 122.820 -0.011 0.000 1.969 41 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 41 A C 1.925 179.505 177.584 -0.007 0.000 1.169 41 A CA 1.690 53.720 52.037 -0.010 0.000 0.635 41 A CB -0.393 18.599 19.000 -0.013 0.000 0.810 41 A HN 0.629 nan 8.150 nan 0.000 0.445 42 E N -0.945 119.252 120.200 -0.005 0.000 2.435 42 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 42 E C 1.319 177.919 176.600 0.000 0.000 1.029 42 E CA 0.141 56.539 56.400 -0.002 0.000 0.865 42 E CB 0.000 29.700 29.700 -0.001 0.000 0.833 42 E HN 0.617 nan 8.360 nan 0.000 0.510 43 L N -1.293 119.930 121.223 0.001 0.000 2.590 43 L HA 0.290 4.630 4.340 -0.000 0.000 0.227 43 L C 1.050 177.920 176.870 -0.000 0.000 1.099 43 L CA 0.390 55.232 54.840 0.003 0.000 0.872 43 L CB 0.859 42.924 42.059 0.009 0.000 1.088 43 L HN 0.254 nan 8.230 nan 0.000 0.479 44 G N 0.982 109.780 108.800 -0.003 0.000 2.203 44 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 44 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 44 G C -0.346 174.551 174.900 -0.004 0.000 1.058 44 G CA -0.160 44.937 45.100 -0.005 0.000 0.781 44 G HN 0.172 nan 8.290 nan 0.000 0.496 45 L N -1.106 120.115 121.223 -0.004 0.000 2.333 45 L HA 0.728 5.068 4.340 -0.000 0.000 0.263 45 L C 0.206 177.071 176.870 -0.009 0.000 1.014 45 L CA -1.199 53.638 54.840 -0.004 0.000 0.820 45 L CB 2.257 44.317 42.059 0.001 0.000 1.352 45 L HN 0.097 nan 8.230 nan 0.000 0.421 46 K N 1.257 121.650 120.400 -0.012 0.000 2.206 46 K HA 0.785 5.105 4.320 -0.000 0.000 0.264 46 K C -1.175 175.410 176.600 -0.025 0.000 0.967 46 K CA -0.437 55.839 56.287 -0.019 0.000 0.844 46 K CB 1.730 34.219 32.500 -0.018 0.000 1.099 46 K HN 0.689 nan 8.250 nan 0.000 0.441 47 A N 3.828 126.627 122.820 -0.035 0.000 2.311 47 A HA 0.431 4.751 4.320 -0.000 0.000 0.306 47 A C -1.076 176.467 177.584 -0.070 0.000 1.189 47 A CA -0.712 51.297 52.037 -0.047 0.000 0.791 47 A CB 1.189 20.162 19.000 -0.045 0.000 1.172 47 A HN 0.463 nan 8.150 nan 0.000 0.481 48 V N 3.922 123.784 119.914 -0.087 0.000 2.348 48 V HA 0.305 4.425 4.120 -0.000 0.000 0.270 48 V C -0.130 175.864 176.094 -0.167 0.000 1.037 48 V CA -0.352 61.873 62.300 -0.125 0.000 0.872 48 V CB 1.088 32.828 31.823 -0.139 0.000 1.002 48 V HN 0.600 nan 8.190 nan 0.000 0.464 49 V N 6.624 126.439 119.914 -0.165 0.000 2.370 49 V HA 0.592 4.711 4.120 -0.000 0.000 0.283 49 V C 0.132 176.109 176.094 -0.195 0.000 1.023 49 V CA -0.632 61.563 62.300 -0.175 0.000 0.857 49 V CB 1.311 33.029 31.823 -0.175 0.000 0.985 49 V HN 0.838 nan 8.190 nan 0.000 0.443 50 R N 3.013 123.345 120.500 -0.280 0.000 2.725 50 R HA 0.620 4.960 4.340 -0.000 0.000 0.277 50 R C -1.204 174.989 176.300 -0.178 0.000 0.987 50 R CA -0.743 55.105 56.100 -0.421 0.000 0.901 50 R CB 2.456 31.998 30.300 -1.264 0.000 1.207 50 R HN 0.633 nan 8.270 nan 0.000 0.463 51 Q N 1.513 121.311 119.800 -0.003 0.000 2.347 51 Q HA 0.518 4.858 4.340 -0.000 0.000 0.271 51 Q C -1.683 174.482 176.000 0.275 0.000 1.064 51 Q CA -0.274 55.585 55.803 0.094 0.000 0.800 51 Q CB 2.595 31.165 28.738 -0.281 0.000 1.304 51 Q HN 0.603 nan 8.270 nan 0.000 0.438 52 S N 2.039 117.896 115.700 0.263 0.000 2.541 52 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 52 S C -0.879 173.741 174.600 0.034 0.000 1.133 52 S CA -0.425 57.846 58.200 0.118 0.000 0.876 52 S CB 1.171 64.356 63.200 -0.025 0.000 1.105 52 S HN 0.589 nan 8.310 nan 0.000 0.470 53 D N 1.377 121.773 120.400 -0.007 0.000 2.339 53 D HA 0.193 4.833 4.640 -0.000 0.000 0.217 53 D C 0.202 176.480 176.300 -0.036 0.000 1.050 53 D CA 0.480 54.472 54.000 -0.014 0.000 0.856 53 D CB 0.564 41.356 40.800 -0.013 0.000 0.922 53 D HN 0.285 nan 8.370 nan 0.000 0.518 54 S N 0.198 115.855 115.700 -0.071 0.000 2.457 54 S HA 0.108 4.578 4.470 -0.000 0.000 0.289 54 S C 1.089 175.617 174.600 -0.120 0.000 1.163 54 S CA -0.606 57.535 58.200 -0.098 0.000 1.078 54 S CB 1.604 64.725 63.200 -0.131 0.000 0.987 54 S HN 0.061 nan 8.310 nan 0.000 0.482 55 E N 4.086 124.231 120.200 -0.092 0.000 2.072 55 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 55 E C 2.002 178.525 176.600 -0.130 0.000 0.985 55 E CA 1.224 57.569 56.400 -0.091 0.000 0.801 55 E CB -0.243 29.419 29.700 -0.063 0.000 0.750 55 E HN 0.853 nan 8.360 nan 0.000 0.452 56 A N 0.813 123.555 122.820 -0.130 0.000 1.908 56 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 56 A C 2.107 179.547 177.584 -0.239 0.000 1.181 56 A CA 1.881 53.832 52.037 -0.142 0.000 0.627 56 A CB -0.636 18.300 19.000 -0.107 0.000 0.818 56 A HN 0.291 nan 8.150 nan 0.000 0.445 57 Q N 0.010 119.610 119.800 -0.333 0.000 2.084 57 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 57 Q C 1.826 177.361 176.000 -0.774 0.000 0.978 57 Q CA 1.739 57.168 55.803 -0.623 0.000 0.844 57 Q CB -0.511 27.804 28.738 -0.705 0.000 0.898 57 Q HN 0.668 nan 8.270 nan 0.000 0.426 58 L N -0.436 120.529 121.223 -0.430 0.000 2.093 58 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 58 L C 2.317 179.094 176.870 -0.155 0.000 1.085 58 L CA 0.829 55.577 54.840 -0.153 0.000 0.755 58 L CB -0.522 41.519 42.059 -0.030 0.000 0.904 58 L HN 0.251 nan 8.230 nan 0.000 0.435 59 L N -0.235 120.836 121.223 -0.252 0.000 2.046 59 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 59 L C 2.323 178.792 176.870 -0.668 0.000 1.077 59 L CA 1.400 55.984 54.840 -0.426 0.000 0.747 59 L CB -0.584 41.290 42.059 -0.309 0.000 0.896 59 L HN 0.302 nan 8.230 nan 0.000 0.432 60 D N -0.527 119.657 120.400 -0.360 0.000 2.097 60 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 60 D C 2.020 178.310 176.300 -0.017 0.000 0.989 60 D CA 1.321 55.230 54.000 -0.151 0.000 0.827 60 D CB -0.056 40.629 40.800 -0.193 0.000 0.966 60 D HN 0.191 nan 8.370 nan 0.000 0.456 61 W N 0.588 121.842 121.300 -0.075 0.000 2.363 61 W HA -0.017 4.643 4.660 -0.000 0.000 0.296 61 W C 2.377 178.867 176.519 -0.048 0.000 1.212 61 W CA 0.307 57.627 57.345 -0.042 0.000 1.260 61 W CB -0.994 28.445 29.460 -0.035 0.000 1.131 61 W HN 0.144 nan 8.180 nan 0.000 0.530 62 I N -1.098 119.532 120.570 0.101 0.000 2.353 62 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 62 I C 2.209 178.362 176.117 0.060 0.000 1.119 62 I CA 1.308 62.626 61.300 0.030 0.000 1.417 62 I CB -0.618 37.354 38.000 -0.047 0.000 1.078 62 I HN -0.007 nan 8.210 nan 0.000 0.421 63 H N 0.167 119.281 119.070 0.072 0.000 2.352 63 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 63 H C 2.272 177.636 175.328 0.060 0.000 1.097 63 H CA 1.247 57.325 56.048 0.050 0.000 1.311 63 H CB -0.015 29.765 29.762 0.030 0.000 1.377 63 H HN 0.389 nan 8.280 nan 0.000 0.504 64 Q N 0.250 120.173 119.800 0.205 0.000 2.079 64 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 64 Q C 2.622 178.689 176.000 0.111 0.000 0.974 64 Q CA 0.991 56.884 55.803 0.150 0.000 0.840 64 Q CB -0.018 28.821 28.738 0.169 0.000 0.898 64 Q HN 0.485 nan 8.270 nan 0.000 0.430 65 A N 0.819 123.705 122.820 0.109 0.000 2.015 65 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 65 A C 2.198 179.824 177.584 0.070 0.000 1.163 65 A CA 1.343 53.425 52.037 0.075 0.000 0.646 65 A CB -0.482 18.558 19.000 0.066 0.000 0.806 65 A HN 0.381 nan 8.150 nan 0.000 0.448 66 A N 0.074 122.947 122.820 0.087 0.000 1.897 66 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 66 A C 1.754 179.376 177.584 0.062 0.000 1.181 66 A CA 1.619 53.702 52.037 0.077 0.000 0.620 66 A CB -0.389 18.670 19.000 0.099 0.000 0.821 66 A HN 0.432 nan 8.150 nan 0.000 0.443 67 D N 0.151 120.591 120.400 0.067 0.000 2.149 67 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 67 D C 1.926 178.251 176.300 0.041 0.000 0.972 67 D CA 1.436 55.466 54.000 0.049 0.000 0.835 67 D CB -0.264 40.567 40.800 0.051 0.000 0.966 67 D HN 0.422 nan 8.370 nan 0.000 0.476 68 A N 0.315 123.163 122.820 0.045 0.000 2.251 68 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 68 A C 1.266 178.868 177.584 0.031 0.000 1.187 68 A CA 0.897 52.955 52.037 0.035 0.000 0.823 68 A CB -0.171 18.850 19.000 0.035 0.000 0.846 68 A HN 0.191 nan 8.150 nan 0.000 0.486 69 A N -0.109 122.732 122.820 0.035 0.000 2.687 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.299 69 A C -0.056 177.546 177.584 0.030 0.000 1.497 69 A CA 1.296 53.352 52.037 0.033 0.000 0.751 69 A CB -2.218 16.799 19.000 0.028 0.000 1.048 69 A HN 0.678 nan 8.150 nan 0.000 0.464 70 E N -0.083 120.136 120.200 0.031 0.000 2.191 70 E HA 0.507 4.856 4.350 -0.000 0.000 0.274 70 E C -2.569 174.049 176.600 0.030 0.000 0.948 70 E CA -2.378 54.037 56.400 0.026 0.000 0.802 70 E CB 1.017 30.729 29.700 0.019 0.000 1.137 70 E HN 0.325 nan 8.360 nan 0.000 0.397 71 P HA 0.003 nan 4.420 nan 0.000 0.269 71 P C -1.000 176.319 177.300 0.030 0.000 1.209 71 P CA -0.079 63.043 63.100 0.037 0.000 0.776 71 P CB 0.563 32.289 31.700 0.043 0.000 0.876 72 V N 4.434 124.368 119.914 0.033 0.000 2.531 72 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 72 V C 0.140 176.249 176.094 0.024 0.000 1.034 72 V CA -0.455 61.860 62.300 0.026 0.000 0.865 72 V CB 1.657 33.497 31.823 0.029 0.000 0.995 72 V HN 0.368 nan 8.190 nan 0.000 0.424 73 I N 5.852 126.439 120.570 0.028 0.000 2.307 73 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 73 I C -0.705 175.435 176.117 0.038 0.000 1.021 73 I CA -0.390 60.928 61.300 0.030 0.000 1.224 73 I CB 1.370 39.411 38.000 0.069 0.000 1.376 73 I HN 0.388 nan 8.210 nan 0.000 0.470 74 L N 7.817 129.037 121.223 -0.005 0.000 2.333 74 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 74 L C -0.642 176.183 176.870 -0.075 0.000 1.004 74 L CA -0.073 54.764 54.840 -0.006 0.000 0.820 74 L CB 1.359 43.412 42.059 -0.010 0.000 1.247 74 L HN 0.450 nan 8.230 nan 0.000 0.416 75 N N 3.756 122.438 118.700 -0.029 0.000 2.626 75 N HA 0.403 5.143 4.740 -0.000 0.000 0.249 75 N C 0.169 175.645 175.510 -0.057 0.000 1.021 75 N CA 0.194 53.172 53.050 -0.120 0.000 0.886 75 N CB 1.811 40.285 38.487 -0.021 0.000 1.149 75 N HN 0.772 nan 8.380 nan 0.000 0.517 76 A N 2.123 124.878 122.820 -0.108 0.000 2.206 76 A HA 0.373 4.693 4.320 -0.000 0.000 0.211 76 A C 1.399 178.967 177.584 -0.028 0.000 1.158 76 A CA 0.867 52.877 52.037 -0.045 0.000 0.761 76 A CB -0.742 18.225 19.000 -0.054 0.000 0.801 76 A HN 0.917 nan 8.150 nan 0.000 0.473 77 G N -0.775 108.004 108.800 -0.035 0.000 2.583 77 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 77 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 77 G C 1.346 176.264 174.900 0.030 0.000 1.203 77 G CA 0.387 45.507 45.100 0.034 0.000 0.987 77 G HN 1.291 nan 8.290 nan 0.000 0.554 78 G N -0.181 108.667 108.800 0.079 0.000 2.509 78 G HA2 0.181 4.141 3.960 -0.000 0.000 0.218 78 G HA3 0.181 4.141 3.960 -0.000 0.000 0.218 78 G C 1.835 176.772 174.900 0.062 0.000 1.124 78 G CA 1.253 46.432 45.100 0.132 0.000 0.776 78 G HN 0.712 nan 8.290 nan 0.000 0.547 79 L N 0.664 121.892 121.223 0.007 0.000 2.376 79 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 79 L C 2.979 179.835 176.870 -0.023 0.000 1.133 79 L CA 0.967 55.810 54.840 0.005 0.000 0.816 79 L CB -0.618 41.439 42.059 -0.004 0.000 0.933 79 L HN 0.140 nan 8.230 nan 0.000 0.449 80 T N -1.459 113.004 114.554 -0.153 0.000 2.699 80 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 80 T C 1.513 176.133 174.700 -0.134 0.000 1.036 80 T CA 1.410 63.381 62.100 -0.215 0.000 1.147 80 T CB -0.315 68.341 68.868 -0.353 0.000 0.862 80 T HN 0.448 nan 8.240 nan 0.000 0.446 81 H N 0.265 119.454 119.070 0.199 0.000 2.539 81 H HA 0.245 4.801 4.556 -0.000 0.000 0.269 81 H C 2.155 177.722 175.328 0.399 0.000 0.980 81 H CA 1.338 57.519 56.048 0.221 0.000 1.152 81 H CB 0.000 29.895 29.762 0.221 0.000 1.407 81 H HN 0.579 nan 8.280 nan 0.000 0.564 82 T N -3.547 111.260 114.554 0.422 0.000 2.966 82 T HA 0.105 4.455 4.350 -0.000 0.000 0.254 82 T C 0.916 175.666 174.700 0.083 0.000 0.961 82 T CA -0.219 62.068 62.100 0.312 0.000 0.915 82 T CB 0.119 69.085 68.868 0.164 0.000 1.186 82 T HN 0.038 nan 8.240 nan 0.000 0.505 83 S N 1.264 116.975 115.700 0.019 0.000 2.404 83 S HA 0.495 4.965 4.470 -0.000 0.000 0.309 83 S C 1.050 175.468 174.600 -0.304 0.000 1.076 83 S CA -0.617 57.507 58.200 -0.126 0.000 1.095 83 S CB 0.758 63.928 63.200 -0.051 0.000 0.972 83 S HN 0.227 nan 8.310 nan 0.000 0.484 84 V N 5.645 125.300 119.914 -0.432 0.000 2.488 84 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 84 V C 2.646 178.638 176.094 -0.169 0.000 1.046 84 V CA 1.897 63.956 62.300 -0.401 0.000 1.053 84 V CB -1.043 30.557 31.823 -0.372 0.000 0.679 84 V HN 0.914 nan 8.190 nan 0.000 0.458 85 A N -0.021 122.725 122.820 -0.123 0.000 1.908 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 85 A C 2.165 179.723 177.584 -0.043 0.000 1.181 85 A CA 2.161 54.161 52.037 -0.061 0.000 0.627 85 A CB -0.558 18.412 19.000 -0.050 0.000 0.818 85 A HN 0.444 nan 8.150 nan 0.000 0.445 86 L N -0.338 120.851 121.223 -0.057 0.000 2.093 86 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 86 L C 2.518 179.378 176.870 -0.018 0.000 1.085 86 L CA 2.123 56.939 54.840 -0.040 0.000 0.755 86 L CB -0.492 41.546 42.059 -0.035 0.000 0.904 86 L HN 0.489 nan 8.230 nan 0.000 0.435 87 R N -0.581 119.908 120.500 -0.018 0.000 2.081 87 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 87 R C 1.729 178.041 176.300 0.019 0.000 1.131 87 R CA 1.937 58.047 56.100 0.016 0.000 0.960 87 R CB -0.335 29.985 30.300 0.032 0.000 0.856 87 R HN 0.386 nan 8.270 nan 0.000 0.436 88 D N 0.273 120.678 120.400 0.007 0.000 2.144 88 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 88 D C 1.720 178.049 176.300 0.048 0.000 0.978 88 D CA 1.430 55.445 54.000 0.025 0.000 0.833 88 D CB -0.203 40.606 40.800 0.015 0.000 0.961 88 D HN 0.389 nan 8.370 nan 0.000 0.470 89 A N 0.254 123.106 122.820 0.053 0.000 1.898 89 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 89 A C 2.424 180.046 177.584 0.063 0.000 1.181 89 A CA 1.047 53.136 52.037 0.086 0.000 0.620 89 A CB -0.854 18.152 19.000 0.010 0.000 0.819 89 A HN 0.338 nan 8.150 nan 0.000 0.442 90 C N -0.785 118.535 119.300 0.034 0.000 2.432 90 C HA 0.140 4.600 4.460 -0.000 0.000 0.282 90 C C 3.136 178.151 174.990 0.041 0.000 1.388 90 C CA 0.476 59.514 59.018 0.034 0.000 1.777 90 C CB -1.364 26.390 27.740 0.023 0.000 1.882 90 C HN 0.685 nan 8.230 nan 0.000 0.520 91 A N 0.352 123.198 122.820 0.044 0.000 2.015 91 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 91 A C 2.054 179.665 177.584 0.045 0.000 1.163 91 A CA 1.194 53.257 52.037 0.043 0.000 0.646 91 A CB -0.424 18.601 19.000 0.041 0.000 0.806 91 A HN 0.695 nan 8.150 nan 0.000 0.448 92 E N -0.256 119.978 120.200 0.056 0.000 2.208 92 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 92 E C -0.220 176.412 176.600 0.054 0.000 0.988 92 E CA -0.116 56.319 56.400 0.057 0.000 0.828 92 E CB -0.222 29.525 29.700 0.078 0.000 0.763 92 E HN 0.589 nan 8.360 nan 0.000 0.478 93 L N 2.038 123.294 121.223 0.054 0.000 2.584 93 L HA -0.063 4.277 4.340 -0.000 0.000 0.272 93 L C 1.531 178.427 176.870 0.043 0.000 1.195 93 L CA -0.212 54.658 54.840 0.050 0.000 0.920 93 L CB 0.464 42.551 42.059 0.046 0.000 1.173 93 L HN 0.096 nan 8.230 nan 0.000 0.489 94 S N 1.397 117.121 115.700 0.041 0.000 2.470 94 S HA 0.176 4.646 4.470 -0.000 0.000 0.222 94 S C 0.859 175.483 174.600 0.040 0.000 1.024 94 S CA 0.064 58.287 58.200 0.038 0.000 0.931 94 S CB 0.250 63.471 63.200 0.034 0.000 0.791 94 S HN 0.647 nan 8.310 nan 0.000 0.513 95 A N 2.637 125.482 122.820 0.041 0.000 2.286 95 A HA 0.698 5.018 4.320 -0.000 0.000 0.286 95 A C -2.634 174.980 177.584 0.050 0.000 1.097 95 A CA -1.860 50.203 52.037 0.044 0.000 0.821 95 A CB -0.437 18.587 19.000 0.040 0.000 1.076 95 A HN 0.235 nan 8.150 nan 0.000 0.490 96 P HA 0.261 nan 4.420 nan 0.000 0.266 96 P C -0.960 176.373 177.300 0.055 0.000 1.195 96 P CA 0.134 63.278 63.100 0.075 0.000 0.768 96 P CB 0.312 32.086 31.700 0.124 0.000 0.838 97 L N 4.376 125.620 121.223 0.035 0.000 2.349 97 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 97 L C -1.228 175.631 176.870 -0.019 0.000 0.996 97 L CA -0.286 54.562 54.840 0.014 0.000 0.825 97 L CB 0.919 42.986 42.059 0.013 0.000 1.243 97 L HN 0.215 nan 8.230 nan 0.000 0.412 98 I N 4.232 124.784 120.570 -0.031 0.000 2.362 98 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 98 I C -0.149 175.918 176.117 -0.083 0.000 0.994 98 I CA -0.534 60.719 61.300 -0.078 0.000 1.158 98 I CB 1.777 39.721 38.000 -0.094 0.000 1.315 98 I HN 0.633 nan 8.210 nan 0.000 0.451 99 E N 6.029 126.174 120.200 -0.091 0.000 2.259 99 E HA 0.476 4.826 4.350 -0.000 0.000 0.281 99 E C -1.461 175.043 176.600 -0.159 0.000 1.027 99 E CA -0.465 55.869 56.400 -0.111 0.000 0.838 99 E CB 1.415 31.084 29.700 -0.052 0.000 1.066 99 E HN 0.369 nan 8.360 nan 0.000 0.401 100 V N 5.476 125.220 119.914 -0.284 0.000 2.588 100 V HA 0.320 4.440 4.120 -0.000 0.000 0.304 100 V C -0.679 175.122 176.094 -0.489 0.000 1.042 100 V CA -0.773 61.311 62.300 -0.359 0.000 0.877 100 V CB 1.825 33.305 31.823 -0.571 0.000 0.996 100 V HN 0.708 nan 8.190 nan 0.000 0.425 101 H N 4.379 123.348 119.070 -0.168 0.000 2.589 101 H HA 0.487 5.043 4.556 -0.000 0.000 0.351 101 H C 0.583 175.852 175.328 -0.099 0.000 1.074 101 H CA -0.484 55.503 56.048 -0.102 0.000 1.203 101 H CB 2.734 32.460 29.762 -0.060 0.000 1.558 101 H HN 0.492 nan 8.280 nan 0.000 0.522 102 I N 1.212 121.812 120.570 0.050 0.000 2.193 102 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 102 I C 1.375 177.525 176.117 0.055 0.000 1.084 102 I CA 0.884 62.213 61.300 0.049 0.000 1.365 102 I CB 0.055 38.117 38.000 0.103 0.000 1.064 102 I HN 0.427 nan 8.210 nan 0.000 0.410 103 S N 0.813 116.553 115.700 0.066 0.000 2.645 103 S HA 0.130 4.600 4.470 -0.000 0.000 0.266 103 S C 0.126 174.737 174.600 0.019 0.000 1.258 103 S CA -0.717 57.505 58.200 0.037 0.000 0.990 103 S CB 0.923 64.140 63.200 0.029 0.000 0.967 103 S HN 0.217 nan 8.310 nan 0.000 0.556 104 N N 0.933 119.633 118.700 -0.000 0.000 2.421 104 N HA 0.128 4.867 4.740 -0.000 0.000 0.260 104 N C 0.869 176.336 175.510 -0.071 0.000 1.173 104 N CA -0.189 52.855 53.050 -0.009 0.000 0.960 104 N CB -0.040 38.454 38.487 0.012 0.000 1.273 104 N HN 0.470 nan 8.380 nan 0.000 0.497 105 V N 3.410 123.221 119.914 -0.172 0.000 2.380 105 V HA -0.245 3.874 4.120 -0.000 0.000 0.251 105 V C 1.658 177.524 176.094 -0.380 0.000 1.063 105 V CA 1.632 63.722 62.300 -0.350 0.000 1.055 105 V CB -0.709 30.751 31.823 -0.604 0.000 0.657 105 V HN 0.764 nan 8.190 nan 0.000 0.455 106 H N -0.691 118.298 119.070 -0.136 0.000 2.547 106 H HA 0.201 4.757 4.556 -0.000 0.000 0.272 106 H C 2.027 177.292 175.328 -0.105 0.000 0.989 106 H CA 1.045 57.022 56.048 -0.119 0.000 1.214 106 H CB 0.119 29.826 29.762 -0.091 0.000 1.389 106 H HN 0.491 nan 8.280 nan 0.000 0.577 107 A N 0.946 123.761 122.820 -0.008 0.000 2.275 107 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 107 A C 1.401 178.944 177.584 -0.069 0.000 1.201 107 A CA -0.158 51.863 52.037 -0.027 0.000 0.843 107 A CB 0.161 19.152 19.000 -0.016 0.000 0.873 107 A HN 0.178 nan 8.150 nan 0.000 0.492 108 R N 0.497 120.923 120.500 -0.123 0.000 2.936 108 R HA 0.347 4.687 4.340 -0.000 0.000 0.218 108 R C -0.233 175.934 176.300 -0.222 0.000 1.528 108 R CA -0.779 55.223 56.100 -0.164 0.000 1.005 108 R CB 0.007 30.190 30.300 -0.196 0.000 2.099 108 R HN 0.433 nan 8.270 nan 0.000 0.527 109 E N 1.650 121.656 120.200 -0.323 0.000 2.436 109 E HA -0.110 4.240 4.350 -0.000 0.000 0.262 109 E C 0.124 176.430 176.600 -0.490 0.000 1.063 109 E CA 0.015 56.172 56.400 -0.405 0.000 0.944 109 E CB 0.514 29.880 29.700 -0.556 0.000 0.950 109 E HN 0.435 nan 8.360 nan 0.000 0.444 110 E N 1.331 121.348 120.200 -0.305 0.000 2.110 110 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 110 E C 1.747 178.223 176.600 -0.206 0.000 0.988 110 E CA 1.141 57.426 56.400 -0.191 0.000 0.804 110 E CB -0.333 29.331 29.700 -0.061 0.000 0.745 110 E HN 0.678 nan 8.360 nan 0.000 0.458 111 F N 0.185 120.062 119.950 -0.122 0.000 2.451 111 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 111 F C 1.932 177.546 175.800 -0.311 0.000 1.101 111 F CA 0.586 58.499 58.000 -0.144 0.000 1.436 111 F CB -0.541 38.400 39.000 -0.099 0.000 1.074 111 F HN -0.166 nan 8.300 nan 0.000 0.553 112 R N 0.715 120.778 120.500 -0.728 0.000 2.193 112 R HA 0.085 4.425 4.340 -0.000 0.000 0.213 112 R C 1.884 177.863 176.300 -0.536 0.000 1.055 112 R CA 0.670 56.206 56.100 -0.941 0.000 0.995 112 R CB -0.325 29.503 30.300 -0.787 0.000 0.893 112 R HN 0.334 nan 8.270 nan 0.000 0.459 113 R N 0.096 120.390 120.500 -0.344 0.000 2.339 113 R HA -0.035 4.305 4.340 -0.000 0.000 0.199 113 R C 0.131 176.407 176.300 -0.040 0.000 1.018 113 R CA 0.371 56.335 56.100 -0.227 0.000 1.036 113 R CB -0.257 29.997 30.300 -0.076 0.000 0.899 113 R HN 0.200 nan 8.270 nan 0.000 0.473 114 H N -0.341 118.669 119.070 -0.100 0.000 2.457 114 H HA 0.340 4.896 4.556 -0.000 0.000 0.335 114 H C -1.178 174.177 175.328 0.045 0.000 1.115 114 H CA -0.686 55.331 56.048 -0.052 0.000 1.219 114 H CB 1.661 31.363 29.762 -0.099 0.000 1.471 114 H HN -0.151 nan 8.280 nan 0.000 0.491 115 S N 4.186 119.447 115.700 -0.732 0.000 2.594 115 S HA 0.187 4.657 4.470 -0.000 0.000 0.296 115 S C -0.224 173.990 174.600 -0.643 0.000 1.124 115 S CA -0.626 57.292 58.200 -0.470 0.000 1.011 115 S CB 0.370 63.486 63.200 -0.139 0.000 1.016 115 S HN 0.667 nan 8.310 nan 0.000 0.485 116 Y N 3.741 123.859 120.300 -0.304 0.000 2.439 116 Y HA 0.148 4.698 4.550 -0.000 0.000 0.292 116 Y C 1.662 177.523 175.900 -0.064 0.000 1.130 116 Y CA 0.962 58.993 58.100 -0.115 0.000 1.254 116 Y CB -0.062 38.397 38.460 -0.001 0.000 1.000 116 Y HN 0.607 nan 8.280 nan 0.000 0.554 117 L N -2.235 119.025 121.223 0.061 0.000 2.202 117 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 117 L C 2.336 179.216 176.870 0.017 0.000 1.083 117 L CA 0.556 55.420 54.840 0.040 0.000 0.790 117 L CB -0.593 41.477 42.059 0.018 0.000 0.942 117 L HN -0.064 nan 8.230 nan 0.000 0.452 118 S N 0.602 116.298 115.700 -0.006 0.000 2.374 118 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 118 S C -0.372 174.230 174.600 0.004 0.000 1.037 118 S CA 1.780 59.977 58.200 -0.004 0.000 1.024 118 S CB -1.135 62.058 63.200 -0.012 0.000 0.861 118 S HN 0.309 nan 8.310 nan 0.000 0.456 119 P HA -0.026 nan 4.420 nan 0.000 0.218 119 P C 1.252 178.569 177.300 0.029 0.000 1.149 119 P CA 0.847 63.963 63.100 0.028 0.000 0.817 119 P CB -0.198 31.531 31.700 0.049 0.000 0.785 120 I N -4.755 115.835 120.570 0.033 0.000 3.783 120 I HA 0.306 4.476 4.170 -0.000 0.000 0.310 120 I C 0.974 177.104 176.117 0.021 0.000 1.274 120 I CA -0.564 60.755 61.300 0.032 0.000 1.294 120 I CB -1.107 36.918 38.000 0.041 0.000 1.051 120 I HN -0.255 nan 8.210 nan 0.000 0.435 121 A N 0.960 123.786 122.820 0.010 0.000 2.351 121 A HA 0.450 4.770 4.320 -0.000 0.000 0.257 121 A C 1.412 178.987 177.584 -0.014 0.000 1.087 121 A CA 0.256 52.290 52.037 -0.005 0.000 0.798 121 A CB 0.021 19.010 19.000 -0.018 0.000 1.033 121 A HN 0.327 nan 8.150 nan 0.000 0.488 122 T N 0.758 115.297 114.554 -0.024 0.000 2.777 122 T HA 0.263 4.613 4.350 -0.000 0.000 0.266 122 T C 0.971 175.614 174.700 -0.095 0.000 1.040 122 T CA 1.561 63.639 62.100 -0.036 0.000 1.141 122 T CB -0.191 68.669 68.868 -0.014 0.000 0.868 122 T HN 1.233 nan 8.240 nan 0.000 0.444 123 G N -0.394 108.323 108.800 -0.138 0.000 2.677 123 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 123 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 123 G C -2.071 172.748 174.900 -0.134 0.000 1.435 123 G CA -0.599 44.395 45.100 -0.176 0.000 0.826 123 G HN 0.124 nan 8.290 nan 0.000 0.491 124 V N 0.785 120.636 119.914 -0.105 0.000 2.577 124 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 124 V C -0.477 175.584 176.094 -0.055 0.000 1.042 124 V CA -0.539 61.728 62.300 -0.055 0.000 0.872 124 V CB 1.554 33.382 31.823 0.007 0.000 0.998 124 V HN 0.652 nan 8.190 nan 0.000 0.423 125 I N 4.681 125.216 120.570 -0.059 0.000 2.378 125 I HA 0.646 4.816 4.170 -0.000 0.000 0.291 125 I C -0.753 175.359 176.117 -0.008 0.000 0.992 125 I CA -0.781 60.486 61.300 -0.055 0.000 1.154 125 I CB 1.993 39.933 38.000 -0.100 0.000 1.315 125 I HN 0.285 nan 8.210 nan 0.000 0.448 126 V N 4.564 124.491 119.914 0.021 0.000 2.709 126 V HA 0.620 4.740 4.120 -0.000 0.000 0.308 126 V C 0.721 176.834 176.094 0.031 0.000 1.062 126 V CA -0.059 62.275 62.300 0.056 0.000 0.901 126 V CB 1.635 33.504 31.823 0.077 0.000 1.003 126 V HN 1.019 nan 8.190 nan 0.000 0.425 127 G N 3.749 112.567 108.800 0.030 0.000 2.162 127 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 127 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 127 G C 0.413 175.320 174.900 0.012 0.000 0.976 127 G CA 0.488 45.600 45.100 0.021 0.000 0.655 127 G HN 0.669 nan 8.290 nan 0.000 0.533 128 L N 0.607 121.831 121.223 0.002 0.000 2.685 128 L HA 0.437 4.777 4.340 -0.000 0.000 0.233 128 L C 1.902 178.778 176.870 0.011 0.000 1.173 128 L CA 0.305 55.146 54.840 0.001 0.000 0.961 128 L CB -0.604 41.450 42.059 -0.009 0.000 1.217 128 L HN 0.908 nan 8.230 nan 0.000 0.478 129 G N 1.006 109.818 108.800 0.018 0.000 2.569 129 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.259 129 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.259 129 G C 0.561 175.503 174.900 0.070 0.000 1.263 129 G CA 0.214 45.340 45.100 0.043 0.000 0.928 129 G HN 0.127 nan 8.290 nan 0.000 0.572 130 I N 0.897 121.537 120.570 0.116 0.000 2.493 130 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 130 I C 2.834 179.076 176.117 0.207 0.000 1.160 130 I CA 2.005 63.435 61.300 0.217 0.000 1.445 130 I CB -0.120 37.957 38.000 0.128 0.000 1.086 130 I HN 0.605 nan 8.210 nan 0.000 0.433 131 Q N 0.403 120.262 119.800 0.099 0.000 2.364 131 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 131 Q C 2.222 178.250 176.000 0.047 0.000 0.970 131 Q CA 1.127 56.972 55.803 0.070 0.000 0.888 131 Q CB -0.148 28.614 28.738 0.040 0.000 0.951 131 Q HN 0.618 nan 8.270 nan 0.000 0.469 132 G N -0.220 108.578 108.800 -0.003 0.000 2.442 132 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 132 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 132 G C 0.817 175.639 174.900 -0.130 0.000 1.141 132 G CA 0.871 45.908 45.100 -0.105 0.000 0.763 132 G HN 0.410 nan 8.290 nan 0.000 0.554 133 Y N 0.546 120.834 120.300 -0.019 0.000 2.145 133 Y HA -0.003 4.547 4.550 -0.000 0.000 0.286 133 Y C 2.828 178.718 175.900 -0.017 0.000 1.145 133 Y CA 0.955 59.039 58.100 -0.026 0.000 1.148 133 Y CB -0.311 38.124 38.460 -0.041 0.000 0.981 133 Y HN 0.070 nan 8.280 nan 0.000 0.507 134 L N -0.664 120.651 121.223 0.153 0.000 2.093 134 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 134 L C 2.120 179.028 176.870 0.063 0.000 1.085 134 L CA 1.105 55.996 54.840 0.085 0.000 0.755 134 L CB -0.710 41.386 42.059 0.062 0.000 0.904 134 L HN 0.269 nan 8.230 nan 0.000 0.435 135 L N -0.223 121.030 121.223 0.049 0.000 2.217 135 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 135 L C 2.838 179.740 176.870 0.052 0.000 1.107 135 L CA 0.779 55.645 54.840 0.042 0.000 0.783 135 L CB -0.632 41.438 42.059 0.018 0.000 0.919 135 L HN 0.223 nan 8.230 nan 0.000 0.442 136 A N 0.064 122.905 122.820 0.034 0.000 1.929 136 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 136 A C 2.243 179.886 177.584 0.099 0.000 1.176 136 A CA 1.094 53.155 52.037 0.040 0.000 0.628 136 A CB -0.499 18.496 19.000 -0.008 0.000 0.816 136 A HN 0.331 nan 8.150 nan 0.000 0.444 137 L N -1.171 120.103 121.223 0.084 0.000 2.083 137 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 137 L C 2.769 179.685 176.870 0.078 0.000 1.083 137 L CA 1.585 56.470 54.840 0.075 0.000 0.752 137 L CB -0.319 41.773 42.059 0.055 0.000 0.899 137 L HN 0.421 nan 8.230 nan 0.000 0.433 138 R N -1.106 119.445 120.500 0.085 0.000 2.115 138 R HA -0.218 4.122 4.340 -0.000 0.000 0.226 138 R C 2.385 178.751 176.300 0.111 0.000 1.100 138 R CA 1.248 57.397 56.100 0.081 0.000 0.980 138 R CB -0.272 30.072 30.300 0.074 0.000 0.875 138 R HN 0.290 nan 8.270 nan 0.000 0.445 139 Y N 0.882 121.193 120.300 0.019 0.000 2.181 139 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 139 Y C 1.626 177.549 175.900 0.038 0.000 1.146 139 Y CA 1.646 59.751 58.100 0.008 0.000 1.164 139 Y CB -0.104 38.308 38.460 -0.080 0.000 0.982 139 Y HN 0.018 nan 8.280 nan 0.000 0.515 140 L N -0.320 120.931 121.223 0.047 0.000 2.217 140 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 140 L C 2.692 179.551 176.870 -0.018 0.000 1.107 140 L CA 0.819 55.655 54.840 -0.006 0.000 0.783 140 L CB -0.805 41.296 42.059 0.070 0.000 0.919 140 L HN 0.305 nan 8.230 nan 0.000 0.442 141 A N 0.033 122.853 122.820 -0.000 0.000 1.969 141 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 141 A C 1.748 179.318 177.584 -0.023 0.000 1.169 141 A CA 1.308 53.343 52.037 -0.004 0.000 0.635 141 A CB -0.194 18.811 19.000 0.008 0.000 0.810 141 A HN 0.451 nan 8.150 nan 0.000 0.445 142 E N -0.962 119.218 120.200 -0.033 0.000 2.585 142 E HA 0.213 4.563 4.350 -0.000 0.000 0.206 142 E C -0.386 176.097 176.600 -0.195 0.000 1.007 142 E CA -0.155 56.198 56.400 -0.078 0.000 1.028 142 E CB 0.267 29.935 29.700 -0.053 0.000 1.087 142 E HN 0.640 nan 8.360 nan 0.000 0.455 143 H N 0.000 118.932 119.070 -0.230 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.900 56.048 -0.247 0.000 1.023 143 H CB 0.000 29.470 29.762 -0.487 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496