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_A 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 0.004 0.000 1.140 28 M CA 0.000 55.305 55.300 0.008 0.000 0.988 28 M CB 0.000 32.609 32.600 0.015 0.000 1.302 29 A N 3.196 126.014 122.820 -0.003 0.000 2.259 29 A HA 0.997 5.316 4.320 -0.001 0.000 0.278 29 A C -1.861 175.717 177.584 -0.009 0.000 1.107 29 A CA -1.111 50.922 52.037 -0.006 0.000 0.828 29 A CB -0.220 18.774 19.000 -0.010 0.000 1.111 29 A HN 1.145 nan 8.150 nan 0.000 0.498 30 P HA 0.065 nan 4.420 nan 0.000 0.250 30 P C -0.734 176.548 177.300 -0.030 0.000 1.198 30 P CA 0.188 63.283 63.100 -0.008 0.000 1.118 30 P CB -0.420 31.276 31.700 -0.007 0.000 1.208 31 L N 4.583 125.784 121.223 -0.037 0.000 2.416 31 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 31 L C 0.823 177.565 176.870 -0.213 0.000 1.161 31 L CA 1.170 55.934 54.840 -0.127 0.000 0.845 31 L CB 0.532 42.527 42.059 -0.107 0.000 1.119 31 L HN 0.471 nan 8.230 nan 0.000 0.464 32 T N 0.041 114.401 114.554 -0.324 0.000 2.843 32 T HA 0.181 4.531 4.350 -0.001 0.000 0.302 32 T C 0.171 174.682 174.700 -0.315 0.000 1.232 32 T CA -0.732 61.195 62.100 -0.288 0.000 1.009 32 T CB 1.092 69.903 68.868 -0.095 0.000 1.254 32 T HN 0.549 nan 8.240 nan 0.000 0.504 33 Q N -0.454 119.258 119.800 -0.146 0.000 2.561 33 Q HA -0.122 4.218 4.340 -0.001 0.000 0.217 33 Q C 0.167 176.128 176.000 -0.065 0.000 0.980 33 Q CA 1.255 57.018 55.803 -0.066 0.000 0.927 33 Q CB -0.014 28.746 28.738 0.036 0.000 0.980 33 Q HN 0.605 nan 8.270 nan 0.000 0.525 34 D N -1.151 119.200 120.400 -0.081 0.000 2.531 34 D HA 0.047 4.686 4.640 -0.001 0.000 0.263 34 D C 1.387 177.645 176.300 -0.070 0.000 1.057 34 D CA 0.205 54.168 54.000 -0.062 0.000 0.909 34 D CB 0.181 40.952 40.800 -0.048 0.000 1.236 34 D HN 0.083 nan 8.370 nan 0.000 0.494 35 R N 0.375 120.822 120.500 -0.089 0.000 2.153 35 R HA 0.145 4.484 4.340 -0.001 0.000 0.218 35 R C 2.090 178.340 176.300 -0.083 0.000 1.072 35 R CA 0.446 56.499 56.100 -0.079 0.000 0.990 35 R CB 0.022 30.273 30.300 -0.080 0.000 0.889 35 R HN 0.119 nan 8.270 nan 0.000 0.452 36 I N -0.149 120.353 120.570 -0.114 0.000 2.252 36 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 36 I C 2.042 178.126 176.117 -0.055 0.000 1.102 36 I CA 0.988 62.232 61.300 -0.094 0.000 1.385 36 I CB -0.028 37.893 38.000 -0.132 0.000 1.064 36 I HN 0.036 nan 8.210 nan 0.000 0.414 37 V N 0.191 120.073 119.914 -0.053 0.000 2.283 37 V HA -0.213 3.907 4.120 -0.001 0.000 0.243 37 V C 2.383 178.454 176.094 -0.039 0.000 1.039 37 V CA 1.408 63.686 62.300 -0.038 0.000 1.016 37 V CB -0.173 31.627 31.823 -0.038 0.000 0.650 37 V HN 0.197 nan 8.190 nan 0.000 0.449 38 V N 0.165 120.053 119.914 -0.045 0.000 2.527 38 V HA -0.318 3.802 4.120 -0.001 0.000 0.255 38 V C 2.450 178.527 176.094 -0.029 0.000 1.081 38 V CA 2.586 64.862 62.300 -0.040 0.000 1.092 38 V CB -1.125 30.674 31.823 -0.040 0.000 0.673 38 V HN 0.641 nan 8.190 nan 0.000 0.470 39 T N -0.154 114.383 114.554 -0.029 0.000 2.809 39 T HA -0.012 4.337 4.350 -0.001 0.000 0.260 39 T C 2.099 176.793 174.700 -0.010 0.000 1.039 39 T CA 1.327 63.416 62.100 -0.019 0.000 1.141 39 T CB -0.326 68.529 68.868 -0.022 0.000 0.869 39 T HN 0.578 nan 8.240 nan 0.000 0.437 40 A N 1.833 124.647 122.820 -0.009 0.000 1.841 40 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 40 A C 2.255 179.841 177.584 0.004 0.000 1.199 40 A CA 1.725 53.763 52.037 0.002 0.000 0.621 40 A CB -1.191 17.812 19.000 0.005 0.000 0.835 40 A HN 0.398 nan 8.150 nan 0.000 0.445 41 L N 0.224 121.442 121.223 -0.008 0.000 2.034 41 L HA -0.201 4.139 4.340 -0.001 0.000 0.217 41 L C 2.425 179.303 176.870 0.014 0.000 1.077 41 L CA 2.715 57.551 54.840 -0.008 0.000 0.769 41 L CB -1.128 40.904 42.059 -0.046 0.000 0.890 41 L HN 0.393 nan 8.230 nan 0.000 0.435 42 G N -0.146 108.659 108.800 0.007 0.000 2.574 42 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.220 42 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.220 42 G C 1.569 176.479 174.900 0.017 0.000 1.173 42 G CA 1.563 46.670 45.100 0.013 0.000 0.772 42 G HN 0.565 nan 8.290 nan 0.000 0.585 43 I N 0.152 120.731 120.570 0.014 0.000 2.286 43 I HA -0.104 4.065 4.170 -0.001 0.000 0.248 43 I C 2.616 178.747 176.117 0.022 0.000 1.115 43 I CA 0.468 61.778 61.300 0.016 0.000 1.392 43 I CB -0.344 37.665 38.000 0.016 0.000 1.065 43 I HN 0.116 nan 8.210 nan 0.000 0.418 44 L N 0.868 122.108 121.223 0.029 0.000 2.044 44 L HA -0.177 4.162 4.340 -0.001 0.000 0.205 44 L C 2.195 179.093 176.870 0.046 0.000 1.075 44 L CA 2.018 56.880 54.840 0.038 0.000 0.747 44 L CB -0.907 41.177 42.059 0.042 0.000 0.903 44 L HN 0.286 nan 8.230 nan 0.000 0.435 45 D N 0.414 120.847 120.400 0.056 0.000 2.103 45 D HA -0.221 4.418 4.640 -0.001 0.000 0.190 45 D C 2.117 178.433 176.300 0.026 0.000 0.997 45 D CA 1.706 55.737 54.000 0.052 0.000 0.833 45 D CB -0.056 40.778 40.800 0.055 0.000 0.961 45 D HN 0.395 nan 8.370 nan 0.000 0.447 46 A N 0.604 123.437 122.820 0.021 0.000 1.892 46 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 46 A C 1.807 179.398 177.584 0.011 0.000 1.188 46 A CA 2.049 54.092 52.037 0.011 0.000 0.631 46 A CB -0.279 18.727 19.000 0.010 0.000 0.822 46 A HN 0.354 nan 8.150 nan 0.000 0.447 47 E N -3.050 117.159 120.200 0.015 0.000 2.568 47 E HA 0.408 4.757 4.350 -0.001 0.000 0.220 47 E C 0.593 177.203 176.600 0.016 0.000 0.869 47 E CA 0.144 56.551 56.400 0.013 0.000 1.268 47 E CB 0.921 30.628 29.700 0.011 0.000 1.252 47 E HN 0.807 nan 8.360 nan 0.000 0.606 48 G N 1.276 110.089 108.800 0.023 0.000 2.661 48 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.685 48 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.685 48 G C 0.150 175.068 174.900 0.029 0.000 1.298 48 G CA -0.308 44.808 45.100 0.027 0.000 0.855 48 G HN 0.071 nan 8.290 nan 0.000 0.560 49 L N -0.043 121.199 121.223 0.032 0.000 2.012 49 L HA 0.003 4.342 4.340 -0.001 0.000 0.210 49 L C 2.549 179.435 176.870 0.026 0.000 1.073 49 L CA 3.024 57.884 54.840 0.034 0.000 0.748 49 L CB -0.271 41.810 42.059 0.036 0.000 0.891 49 L HN 0.661 nan 8.230 nan 0.000 0.431 50 D N -0.537 119.875 120.400 0.020 0.000 2.269 50 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 50 D C 2.094 178.403 176.300 0.015 0.000 0.963 50 D CA 1.100 55.110 54.000 0.016 0.000 0.864 50 D CB -0.202 40.604 40.800 0.010 0.000 0.936 50 D HN 0.452 nan 8.370 nan 0.000 0.505 51 A N 0.345 123.175 122.820 0.016 0.000 2.119 51 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 51 A C 1.041 178.636 177.584 0.019 0.000 1.153 51 A CA -0.026 52.020 52.037 0.015 0.000 0.692 51 A CB -0.296 18.712 19.000 0.014 0.000 0.799 51 A HN 0.181 nan 8.150 nan 0.000 0.458 52 L N 1.967 123.204 121.223 0.023 0.000 2.407 52 L HA 0.370 4.709 4.340 -0.001 0.000 0.282 52 L C 0.374 177.261 176.870 0.029 0.000 1.110 52 L CA 0.116 54.972 54.840 0.027 0.000 0.863 52 L CB -0.285 41.792 42.059 0.031 0.000 1.207 52 L HN 0.321 nan 8.230 nan 0.000 0.454 53 S N 4.741 120.459 115.700 0.030 0.000 2.632 53 S HA 0.517 4.986 4.470 -0.001 0.000 0.289 53 S C 1.044 175.672 174.600 0.048 0.000 1.115 53 S CA -0.910 57.311 58.200 0.035 0.000 0.889 53 S CB 1.313 64.528 63.200 0.026 0.000 1.116 53 S HN 0.435 nan 8.310 nan 0.000 0.486 54 M N 1.444 121.082 119.600 0.063 0.000 2.115 54 M HA -0.046 4.433 4.480 -0.001 0.000 0.258 54 M C 2.201 178.554 176.300 0.089 0.000 1.071 54 M CA 1.884 57.241 55.300 0.096 0.000 1.100 54 M CB -1.900 30.787 32.600 0.144 0.000 1.292 54 M HN 0.841 nan 8.290 nan 0.000 0.415 55 R N -0.533 120.007 120.500 0.067 0.000 2.117 55 R HA -0.208 4.131 4.340 -0.001 0.000 0.243 55 R C 2.334 178.659 176.300 0.040 0.000 1.143 55 R CA 1.764 57.895 56.100 0.050 0.000 0.968 55 R CB -0.263 30.049 30.300 0.021 0.000 0.863 55 R HN 0.197 nan 8.270 nan 0.000 0.444 56 R N 0.974 121.494 120.500 0.034 0.000 2.070 56 R HA -0.148 4.191 4.340 -0.001 0.000 0.233 56 R C 2.015 178.333 176.300 0.029 0.000 1.137 56 R CA 1.539 57.655 56.100 0.027 0.000 0.945 56 R CB -0.990 29.324 30.300 0.023 0.000 0.845 56 R HN 0.189 nan 8.270 nan 0.000 0.430 57 L N 0.576 121.821 121.223 0.035 0.000 1.956 57 L HA -0.078 4.261 4.340 -0.001 0.000 0.216 57 L C 2.207 179.097 176.870 0.033 0.000 1.073 57 L CA 2.665 57.525 54.840 0.032 0.000 0.762 57 L CB -1.354 40.728 42.059 0.038 0.000 0.889 57 L HN 0.326 nan 8.230 nan 0.000 0.433 58 A N -1.307 121.543 122.820 0.050 0.000 2.093 58 A HA -0.322 3.997 4.320 -0.001 0.000 0.222 58 A C 2.284 179.891 177.584 0.039 0.000 1.162 58 A CA 2.067 54.136 52.037 0.052 0.000 0.655 58 A CB -0.750 18.302 19.000 0.087 0.000 0.805 58 A HN 0.764 nan 8.150 nan 0.000 0.461 59 Q N -0.854 118.965 119.800 0.033 0.000 1.994 59 Q HA -0.218 4.121 4.340 -0.001 0.000 0.198 59 Q C 2.090 178.100 176.000 0.017 0.000 0.976 59 Q CA 1.669 57.486 55.803 0.024 0.000 0.828 59 Q CB -0.209 28.541 28.738 0.021 0.000 0.894 59 Q HN 0.589 nan 8.270 nan 0.000 0.432 60 E N 0.518 120.727 120.200 0.014 0.000 2.086 60 E HA -0.201 4.148 4.350 -0.001 0.000 0.200 60 E C 1.779 178.382 176.600 0.005 0.000 1.012 60 E CA 1.500 57.905 56.400 0.008 0.000 0.812 60 E CB -0.286 29.418 29.700 0.007 0.000 0.743 60 E HN 0.431 nan 8.360 nan 0.000 0.453 61 L N -0.457 120.769 121.223 0.005 0.000 2.552 61 L HA 0.043 4.383 4.340 -0.001 0.000 0.227 61 L C 0.392 177.264 176.870 0.003 0.000 1.146 61 L CA 0.397 55.236 54.840 -0.001 0.000 0.858 61 L CB -0.092 41.963 42.059 -0.007 0.000 0.969 61 L HN 0.063 nan 8.230 nan 0.000 0.451 62 K N -0.356 120.050 120.400 0.010 0.000 3.218 62 K HA -0.154 4.166 4.320 -0.001 0.000 0.276 62 K C 0.042 176.653 176.600 0.017 0.000 1.173 62 K CA 0.912 57.207 56.287 0.012 0.000 0.812 62 K CB -1.728 30.776 32.500 0.007 0.000 1.275 62 K HN 0.337 nan 8.250 nan 0.000 0.504 63 T N -2.119 112.450 114.554 0.025 0.000 2.804 63 T HA 0.763 5.113 4.350 -0.001 0.000 0.290 63 T C -0.212 174.517 174.700 0.048 0.000 1.099 63 T CA -0.155 61.965 62.100 0.033 0.000 1.011 63 T CB 1.596 70.483 68.868 0.033 0.000 1.291 63 T HN 0.300 nan 8.240 nan 0.000 0.523 64 G N -0.307 108.528 108.800 0.057 0.000 2.437 64 G HA2 0.327 4.286 3.960 -0.001 0.000 0.319 64 G HA3 0.327 4.286 3.960 -0.001 0.000 0.319 64 G C 0.676 175.642 174.900 0.110 0.000 1.158 64 G CA -0.265 44.884 45.100 0.082 0.000 0.899 64 G HN 0.937 nan 8.290 nan 0.000 0.502 65 H N 1.158 120.257 119.070 0.048 0.000 2.431 65 H HA -0.222 4.333 4.556 -0.001 0.000 0.297 65 H C 2.441 177.832 175.328 0.106 0.000 1.115 65 H CA 1.774 57.862 56.048 0.066 0.000 1.277 65 H CB 0.081 29.865 29.762 0.037 0.000 1.372 65 H HN 0.514 nan 8.280 nan 0.000 0.516 66 A N 0.506 123.357 122.820 0.052 0.000 1.848 66 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 66 A C 2.817 180.398 177.584 -0.006 0.000 1.220 66 A CA 2.444 54.498 52.037 0.028 0.000 0.645 66 A CB -1.326 17.706 19.000 0.053 0.000 0.842 66 A HN 0.503 nan 8.150 nan 0.000 0.451 67 S N -0.747 114.971 115.700 0.029 0.000 2.374 67 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 67 S C 1.911 176.588 174.600 0.127 0.000 1.037 67 S CA 1.701 59.949 58.200 0.080 0.000 1.024 67 S CB -0.620 62.640 63.200 0.101 0.000 0.861 67 S HN 0.609 nan 8.310 nan 0.000 0.456 68 L N 0.447 121.698 121.223 0.047 0.000 1.973 68 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 68 L C 2.058 178.931 176.870 0.005 0.000 1.073 68 L CA 1.946 56.811 54.840 0.042 0.000 0.746 68 L CB -1.124 40.946 42.059 0.018 0.000 0.891 68 L HN 0.331 nan 8.230 nan 0.000 0.433 69 Y N 0.800 120.928 120.300 -0.287 0.000 2.384 69 Y HA -0.196 4.353 4.550 -0.001 0.000 0.289 69 Y C 2.206 178.027 175.900 -0.131 0.000 1.152 69 Y CA 1.094 59.038 58.100 -0.261 0.000 1.258 69 Y CB -0.785 37.401 38.460 -0.457 0.000 0.979 69 Y HN 0.391 nan 8.280 nan 0.000 0.549 70 A N 0.120 122.792 122.820 -0.247 0.000 1.841 70 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 70 A C 1.857 179.223 177.584 -0.364 0.000 1.199 70 A CA 2.180 54.004 52.037 -0.356 0.000 0.621 70 A CB -1.263 17.538 19.000 -0.333 0.000 0.835 70 A HN 0.663 nan 8.150 nan 0.000 0.445 71 H N -1.507 117.465 119.070 -0.162 0.000 2.495 71 H HA 0.098 4.654 4.556 -0.001 0.000 0.287 71 H C 1.560 176.811 175.328 -0.128 0.000 1.033 71 H CA 1.718 57.693 56.048 -0.122 0.000 1.307 71 H CB 0.111 29.827 29.762 -0.077 0.000 1.401 71 H HN 0.490 nan 8.280 nan 0.000 0.555 72 V N -6.019 113.869 119.914 -0.042 0.000 3.213 72 V HA 0.617 4.736 4.120 -0.001 0.000 0.260 72 V C 1.122 177.192 176.094 -0.039 0.000 1.663 72 V CA 0.417 62.702 62.300 -0.025 0.000 1.026 72 V CB 0.552 32.389 31.823 0.024 0.000 0.874 72 V HN 0.571 nan 8.190 nan 0.000 0.410 73 G N 2.614 111.363 108.800 -0.086 0.000 2.516 73 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.220 73 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.220 73 G C -0.217 174.914 174.900 0.384 0.000 1.165 73 G CA 0.226 45.362 45.100 0.060 0.000 1.013 73 G HN 1.103 nan 8.290 nan 0.000 0.590 74 N N 0.473 119.344 118.700 0.286 0.000 2.531 74 N HA 0.386 5.125 4.740 -0.001 0.000 0.301 74 N C 1.421 177.007 175.510 0.128 0.000 1.310 74 N CA 0.126 53.295 53.050 0.199 0.000 0.949 74 N CB 0.255 38.827 38.487 0.141 0.000 1.111 74 N HN 0.704 nan 8.380 nan 0.000 0.565 75 R N -0.628 119.927 120.500 0.091 0.000 2.119 75 R HA -0.043 4.297 4.340 -0.001 0.000 0.222 75 R C 0.408 176.741 176.300 0.054 0.000 1.088 75 R CA 0.892 57.033 56.100 0.068 0.000 0.984 75 R CB -0.210 30.122 30.300 0.053 0.000 0.884 75 R HN 0.507 nan 8.270 nan 0.000 0.447 76 D N 1.012 121.440 120.400 0.048 0.000 2.137 76 D HA -0.202 4.437 4.640 -0.001 0.000 0.193 76 D C 1.684 178.004 176.300 0.033 0.000 0.993 76 D CA 1.525 55.545 54.000 0.033 0.000 0.846 76 D CB -0.494 40.323 40.800 0.028 0.000 0.990 76 D HN 0.254 nan 8.370 nan 0.000 0.448 77 E N 0.382 120.605 120.200 0.038 0.000 2.136 77 E HA -0.215 4.135 4.350 -0.001 0.000 0.208 77 E C 2.110 178.730 176.600 0.035 0.000 1.035 77 E CA 0.673 57.093 56.400 0.032 0.000 0.838 77 E CB -0.221 29.500 29.700 0.034 0.000 0.748 77 E HN 0.171 nan 8.360 nan 0.000 0.459 78 L N 0.725 121.974 121.223 0.044 0.000 2.012 78 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 78 L C 2.218 179.115 176.870 0.045 0.000 1.073 78 L CA 1.633 56.498 54.840 0.042 0.000 0.748 78 L CB -0.469 41.620 42.059 0.049 0.000 0.891 78 L HN 0.278 nan 8.230 nan 0.000 0.431 79 L N -0.306 120.946 121.223 0.049 0.000 2.079 79 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 79 L C 2.314 179.236 176.870 0.088 0.000 1.081 79 L CA 1.358 56.236 54.840 0.064 0.000 0.752 79 L CB -0.796 41.292 42.059 0.049 0.000 0.896 79 L HN 0.306 nan 8.230 nan 0.000 0.433 80 D N 0.241 120.676 120.400 0.059 0.000 2.117 80 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 80 D C 2.427 178.789 176.300 0.104 0.000 0.987 80 D CA 1.131 55.173 54.000 0.070 0.000 0.829 80 D CB -0.172 40.645 40.800 0.028 0.000 0.961 80 D HN 0.289 nan 8.370 nan 0.000 0.460 81 L N 0.557 121.817 121.223 0.063 0.000 2.046 81 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 81 L C 2.585 179.476 176.870 0.036 0.000 1.077 81 L CA 0.606 55.471 54.840 0.042 0.000 0.747 81 L CB -0.333 41.739 42.059 0.021 0.000 0.896 81 L HN -0.058 nan 8.230 nan 0.000 0.432 82 V N -0.293 119.648 119.914 0.044 0.000 2.282 82 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 82 V C 2.255 178.356 176.094 0.011 0.000 1.057 82 V CA 2.165 64.476 62.300 0.018 0.000 1.032 82 V CB -0.637 31.207 31.823 0.035 0.000 0.645 82 V HN 0.299 nan 8.190 nan 0.000 0.447 83 F N 1.295 121.209 119.950 -0.059 0.000 2.095 83 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 83 F C 2.268 178.015 175.800 -0.090 0.000 1.104 83 F CA 2.306 60.262 58.000 -0.073 0.000 1.232 83 F CB -0.406 38.572 39.000 -0.036 0.000 0.987 83 F HN 0.264 nan 8.300 nan 0.000 0.475 84 D N 0.032 120.494 120.400 0.103 0.000 2.123 84 D HA -0.227 4.412 4.640 -0.001 0.000 0.196 84 D C 2.165 178.402 176.300 -0.104 0.000 0.992 84 D CA 1.491 55.499 54.000 0.013 0.000 0.833 84 D CB -0.324 40.505 40.800 0.049 0.000 0.954 84 D HN 0.397 nan 8.370 nan 0.000 0.455 85 I N -0.236 120.268 120.570 -0.110 0.000 2.353 85 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 85 I C 2.059 178.061 176.117 -0.192 0.000 1.119 85 I CA 0.767 61.992 61.300 -0.124 0.000 1.417 85 I CB 0.056 37.998 38.000 -0.097 0.000 1.078 85 I HN 0.048 nan 8.210 nan 0.000 0.421 86 V N -1.242 118.497 119.914 -0.291 0.000 2.759 86 V HA -0.196 3.924 4.120 -0.001 0.000 0.256 86 V C 2.294 178.175 176.094 -0.355 0.000 1.080 86 V CA 1.233 63.303 62.300 -0.382 0.000 1.101 86 V CB -1.266 30.200 31.823 -0.595 0.000 0.698 86 V HN 0.371 nan 8.190 nan 0.000 0.477 87 L N 1.882 122.888 121.223 -0.361 0.000 2.261 87 L HA -0.166 4.173 4.340 -0.001 0.000 0.216 87 L C 2.881 179.640 176.870 -0.184 0.000 1.114 87 L CA 2.069 56.730 54.840 -0.299 0.000 0.777 87 L CB -1.056 40.850 42.059 -0.255 0.000 0.910 87 L HN 0.687 nan 8.230 nan 0.000 0.440 88 T N -4.040 110.423 114.554 -0.151 0.000 2.996 88 T HA -0.202 4.148 4.350 -0.001 0.000 0.271 88 T C 1.425 176.068 174.700 -0.094 0.000 1.126 88 T CA 1.136 63.175 62.100 -0.102 0.000 1.103 88 T CB -0.191 68.626 68.868 -0.085 0.000 0.870 88 T HN 0.443 nan 8.240 nan 0.000 0.528 89 E N 0.573 120.702 120.200 -0.118 0.000 2.158 89 E HA 0.078 4.427 4.350 -0.001 0.000 0.191 89 E C 0.671 177.222 176.600 -0.081 0.000 0.982 89 E CA 0.162 56.508 56.400 -0.091 0.000 0.823 89 E CB 0.047 29.693 29.700 -0.090 0.000 0.766 89 E HN 0.399 nan 8.360 nan 0.000 0.468 90 V N 1.516 121.369 119.914 -0.101 0.000 3.319 90 V HA 0.057 4.176 4.120 -0.001 0.000 0.303 90 V C 0.351 176.413 176.094 -0.054 0.000 1.094 90 V CA 0.197 62.450 62.300 -0.079 0.000 1.106 90 V CB 1.004 32.771 31.823 -0.093 0.000 1.099 90 V HN 0.103 nan 8.190 nan 0.000 0.476 91 E N 0.620 120.798 120.200 -0.038 0.000 2.274 91 E HA 0.381 4.731 4.350 -0.001 0.000 0.269 91 E C -1.779 174.807 176.600 -0.024 0.000 0.891 91 E CA -0.403 55.980 56.400 -0.029 0.000 0.784 91 E CB 2.313 31.998 29.700 -0.025 0.000 1.225 91 E HN 0.391 nan 8.360 nan 0.000 0.412 92 V N 5.529 125.430 119.914 -0.021 0.000 2.294 92 V HA 0.256 4.375 4.120 -0.001 0.000 0.272 92 V C -1.961 174.122 176.094 -0.017 0.000 1.027 92 V CA -1.536 60.752 62.300 -0.020 0.000 0.823 92 V CB 0.768 32.583 31.823 -0.014 0.000 1.030 92 V HN 0.441 nan 8.190 nan 0.000 0.457 93 P HA 0.215 nan 4.420 nan 0.000 0.272 93 P C -0.263 177.033 177.300 -0.006 0.000 1.223 93 P CA -0.378 62.713 63.100 -0.014 0.000 0.784 93 P CB 1.028 32.716 31.700 -0.019 0.000 0.923 94 E N 2.723 122.925 120.200 0.003 0.000 2.384 94 E HA 0.138 4.487 4.350 -0.001 0.000 0.266 94 E C -1.862 174.752 176.600 0.023 0.000 1.012 94 E CA -1.628 54.780 56.400 0.014 0.000 0.901 94 E CB -0.437 29.271 29.700 0.014 0.000 0.967 94 E HN 0.321 nan 8.360 nan 0.000 0.435 95 P HA -0.044 nan 4.420 nan 0.000 0.265 95 P C -0.878 176.460 177.300 0.064 0.000 1.187 95 P CA 0.528 63.668 63.100 0.067 0.000 0.766 95 P CB 0.552 32.308 31.700 0.092 0.000 0.820 96 E N 2.678 122.924 120.200 0.077 0.000 2.293 96 E HA 0.316 4.666 4.350 -0.001 0.000 0.270 96 E C -2.387 174.260 176.600 0.078 0.000 0.879 96 E CA -2.444 53.994 56.400 0.064 0.000 0.756 96 E CB 1.193 30.921 29.700 0.045 0.000 1.208 96 E HN 0.259 nan 8.360 nan 0.000 0.428 97 P HA -0.062 nan 4.420 nan 0.000 0.238 97 P C 0.110 177.448 177.300 0.062 0.000 1.090 97 P CA 1.077 64.209 63.100 0.054 0.000 0.944 97 P CB -0.389 31.333 31.700 0.038 0.000 0.881 98 G N 3.346 112.195 108.800 0.081 0.000 2.333 98 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.296 98 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.296 98 G C 0.737 175.696 174.900 0.099 0.000 1.059 98 G CA -0.399 44.753 45.100 0.088 0.000 1.050 98 G HN 0.539 nan 8.290 nan 0.000 0.508 99 R N -1.995 118.585 120.500 0.132 0.000 2.539 99 R HA 0.117 4.457 4.340 -0.001 0.000 0.342 99 R C 1.712 178.092 176.300 0.132 0.000 0.941 99 R CA 0.216 56.378 56.100 0.103 0.000 1.146 99 R CB -0.416 29.920 30.300 0.060 0.000 1.541 99 R HN 0.473 nan 8.270 nan 0.000 0.525 100 W N 2.730 124.036 121.300 0.009 0.000 2.287 100 W HA -0.408 4.252 4.660 -0.001 0.000 0.341 100 W C 2.183 178.707 176.519 0.009 0.000 1.361 100 W CA 3.544 60.894 57.345 0.009 0.000 1.241 100 W CB -0.514 28.951 29.460 0.007 0.000 1.120 100 W HN 0.181 nan 8.180 nan 0.000 0.468 101 A N -0.279 122.696 122.820 0.259 0.000 1.903 101 A HA -0.318 4.002 4.320 -0.001 0.000 0.219 101 A C 1.956 179.472 177.584 -0.113 0.000 1.191 101 A CA 2.280 54.343 52.037 0.044 0.000 0.638 101 A CB -1.135 17.974 19.000 0.182 0.000 0.823 101 A HN 0.493 nan 8.150 nan 0.000 0.451 102 E N -0.496 119.680 120.200 -0.040 0.000 2.077 102 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 102 E C 2.236 178.779 176.600 -0.096 0.000 0.989 102 E CA 1.321 57.692 56.400 -0.048 0.000 0.800 102 E CB -0.321 29.375 29.700 -0.006 0.000 0.746 102 E HN 0.768 nan 8.360 nan 0.000 0.452 103 Q N 0.066 119.787 119.800 -0.132 0.000 2.226 103 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 103 Q C 2.222 178.076 176.000 -0.244 0.000 0.975 103 Q CA 0.940 56.646 55.803 -0.162 0.000 0.866 103 Q CB 0.156 28.804 28.738 -0.149 0.000 0.915 103 Q HN 0.126 nan 8.270 nan 0.000 0.440 104 V N 0.528 120.207 119.914 -0.391 0.000 2.346 104 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 104 V C 1.990 177.971 176.094 -0.187 0.000 1.037 104 V CA 1.513 63.581 62.300 -0.387 0.000 1.029 104 V CB -0.313 31.102 31.823 -0.679 0.000 0.663 104 V HN 0.234 nan 8.190 nan 0.000 0.454 105 K N 0.088 120.402 120.400 -0.144 0.000 2.020 105 K HA -0.280 4.039 4.320 -0.001 0.000 0.212 105 K C 2.210 178.815 176.600 0.009 0.000 1.050 105 K CA 2.182 58.442 56.287 -0.046 0.000 0.929 105 K CB -0.291 32.191 32.500 -0.032 0.000 0.714 105 K HN 0.513 nan 8.250 nan 0.000 0.443 106 E N 0.715 120.905 120.200 -0.016 0.000 2.068 106 E HA -0.320 4.029 4.350 -0.001 0.000 0.207 106 E C 2.050 178.655 176.600 0.009 0.000 1.032 106 E CA 1.892 58.292 56.400 -0.001 0.000 0.839 106 E CB -0.111 29.575 29.700 -0.022 0.000 0.758 106 E HN 0.254 nan 8.360 nan 0.000 0.457 107 M N 0.237 119.825 119.600 -0.020 0.000 2.089 107 M HA -0.242 4.237 4.480 -0.001 0.000 0.257 107 M C 2.351 178.672 176.300 0.035 0.000 1.071 107 M CA 1.878 57.171 55.300 -0.012 0.000 1.096 107 M CB -0.292 32.279 32.600 -0.049 0.000 1.330 107 M HN 0.425 nan 8.290 nan 0.000 0.403 108 C N -0.382 118.960 119.300 0.070 0.000 2.508 108 C HA -0.066 4.393 4.460 -0.001 0.000 0.280 108 C C 2.530 177.657 174.990 0.228 0.000 1.262 108 C CA 0.648 59.766 59.018 0.167 0.000 1.706 108 C CB -1.218 26.640 27.740 0.197 0.000 2.078 108 C HN 0.550 nan 8.230 nan 0.000 0.480 109 R N 0.905 121.555 120.500 0.249 0.000 2.170 109 R HA -0.167 4.172 4.340 -0.001 0.000 0.242 109 R C 2.400 178.737 176.300 0.062 0.000 1.145 109 R CA 1.601 57.822 56.100 0.202 0.000 0.984 109 R CB -0.460 29.950 30.300 0.184 0.000 0.869 109 R HN 0.579 nan 8.270 nan 0.000 0.455 110 S N 0.823 116.553 115.700 0.050 0.000 2.345 110 S HA -0.059 4.410 4.470 -0.001 0.000 0.219 110 S C 1.865 176.461 174.600 -0.005 0.000 1.031 110 S CA 0.704 58.909 58.200 0.008 0.000 0.984 110 S CB -0.116 63.084 63.200 -0.001 0.000 0.874 110 S HN 0.341 nan 8.310 nan 0.000 0.451 111 L N 1.199 122.435 121.223 0.022 0.000 2.042 111 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 111 L C 2.821 179.725 176.870 0.056 0.000 1.076 111 L CA 1.801 56.648 54.840 0.013 0.000 0.749 111 L CB -0.400 41.710 42.059 0.086 0.000 0.893 111 L HN 0.392 nan 8.230 nan 0.000 0.432 112 R N -0.195 120.350 120.500 0.075 0.000 2.081 112 R HA -0.240 4.100 4.340 -0.001 0.000 0.235 112 R C 2.498 178.790 176.300 -0.014 0.000 1.131 112 R CA 1.704 57.815 56.100 0.019 0.000 0.960 112 R CB -0.244 29.873 30.300 -0.305 0.000 0.856 112 R HN 0.284 nan 8.270 nan 0.000 0.436 113 R N 0.175 120.643 120.500 -0.052 0.000 2.081 113 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 113 R C 2.340 178.613 176.300 -0.044 0.000 1.131 113 R CA 1.802 57.867 56.100 -0.059 0.000 0.960 113 R CB -0.278 29.990 30.300 -0.053 0.000 0.856 113 R HN 0.309 nan 8.270 nan 0.000 0.436 114 M N 0.013 119.582 119.600 -0.051 0.000 2.110 114 M HA -0.261 4.218 4.480 -0.001 0.000 0.257 114 M C 1.787 178.086 176.300 -0.003 0.000 1.071 114 M CA 2.005 57.265 55.300 -0.066 0.000 1.096 114 M CB -0.439 32.026 32.600 -0.225 0.000 1.300 114 M HN 0.206 nan 8.290 nan 0.000 0.411 115 F N 0.421 120.368 119.950 -0.004 0.000 2.250 115 F HA -0.245 4.282 4.527 -0.001 0.000 0.301 115 F C 2.183 177.968 175.800 -0.025 0.000 1.077 115 F CA 0.815 58.817 58.000 0.003 0.000 1.348 115 F CB -0.286 38.698 39.000 -0.027 0.000 1.040 115 F HN 0.209 nan 8.300 nan 0.000 0.509 116 L N -0.733 120.547 121.223 0.096 0.000 2.027 116 L HA -0.176 4.163 4.340 -0.001 0.000 0.206 116 L C 2.814 179.632 176.870 -0.086 0.000 1.074 116 L CA 1.124 55.959 54.840 -0.008 0.000 0.745 116 L CB -1.279 40.748 42.059 -0.055 0.000 0.898 116 L HN 0.116 nan 8.230 nan 0.000 0.433 117 A N -0.833 121.866 122.820 -0.202 0.000 1.948 117 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 117 A C 0.929 178.213 177.584 -0.500 0.000 1.177 117 A CA 1.219 52.982 52.037 -0.456 0.000 0.636 117 A CB -0.619 17.918 19.000 -0.771 0.000 0.815 117 A HN 0.443 nan 8.150 nan 0.000 0.449 118 H N -0.491 118.572 119.070 -0.011 0.000 2.638 118 H HA 0.315 4.870 4.556 -0.001 0.000 0.303 118 H C 0.031 175.381 175.328 0.038 0.000 1.034 118 H CA -0.707 55.339 56.048 -0.004 0.000 1.225 118 H CB 0.349 30.086 29.762 -0.043 0.000 1.394 118 H HN 0.399 nan 8.280 nan 0.000 0.477 119 R N 2.556 123.117 120.500 0.102 0.000 2.538 119 R HA -0.157 4.182 4.340 -0.001 0.000 0.273 119 R C -0.156 176.209 176.300 0.108 0.000 0.967 119 R CA 0.705 56.854 56.100 0.082 0.000 1.101 119 R CB 0.061 30.391 30.300 0.050 0.000 0.908 119 R HN 0.695 nan 8.270 nan 0.000 0.411 120 D N 1.830 122.288 120.400 0.096 0.000 3.059 120 D HA -0.247 4.392 4.640 -0.001 0.000 0.213 120 D C 0.806 177.199 176.300 0.154 0.000 1.144 120 D CA 1.200 55.258 54.000 0.097 0.000 0.975 120 D CB -0.723 40.120 40.800 0.071 0.000 1.125 120 D HN 0.421 nan 8.370 nan 0.000 0.412 121 L N 0.160 121.520 121.223 0.229 0.000 2.156 121 L HA 0.113 4.452 4.340 -0.001 0.000 0.208 121 L C 2.430 179.589 176.870 0.481 0.000 1.095 121 L CA 2.289 57.326 54.840 0.328 0.000 0.770 121 L CB -0.522 41.718 42.059 0.301 0.000 0.914 121 L HN 0.161 nan 8.230 nan 0.000 0.439 122 A N -0.731 122.318 122.820 0.381 0.000 1.873 122 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 122 A C 2.424 180.056 177.584 0.081 0.000 1.186 122 A CA 1.391 53.500 52.037 0.121 0.000 0.616 122 A CB -0.511 18.317 19.000 -0.288 0.000 0.823 122 A HN 0.387 nan 8.150 nan 0.000 0.442 123 R N -0.646 119.892 120.500 0.063 0.000 2.134 123 R HA -0.208 4.131 4.340 -0.001 0.000 0.248 123 R C 2.008 178.335 176.300 0.044 0.000 1.143 123 R CA 2.001 58.124 56.100 0.038 0.000 0.957 123 R CB -0.642 29.680 30.300 0.037 0.000 0.867 123 R HN 0.620 nan 8.270 nan 0.000 0.441 124 I N 0.147 120.771 120.570 0.090 0.000 2.127 124 I HA -0.317 3.853 4.170 -0.001 0.000 0.241 124 I C 2.574 178.668 176.117 -0.038 0.000 1.075 124 I CA 1.513 62.846 61.300 0.056 0.000 1.334 124 I CB -0.383 37.708 38.000 0.153 0.000 1.040 124 I HN 0.240 nan 8.210 nan 0.000 0.405 125 A N 1.065 123.903 122.820 0.031 0.000 1.978 125 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 125 A C 2.246 179.778 177.584 -0.087 0.000 1.170 125 A CA 1.981 53.964 52.037 -0.089 0.000 0.636 125 A CB -0.979 18.178 19.000 0.263 0.000 0.810 125 A HN 0.600 nan 8.150 nan 0.000 0.448 126 I N -0.409 120.137 120.570 -0.039 0.000 2.208 126 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 126 I C 1.223 177.311 176.117 -0.048 0.000 1.097 126 I CA 2.287 63.563 61.300 -0.039 0.000 1.363 126 I CB -0.410 37.573 38.000 -0.028 0.000 1.051 126 I HN 0.413 nan 8.210 nan 0.000 0.413 127 D N 1.470 121.836 120.400 -0.057 0.000 2.615 127 D HA 0.151 4.790 4.640 -0.001 0.000 0.236 127 D C -0.115 176.136 176.300 -0.082 0.000 1.233 127 D CA -0.335 53.632 54.000 -0.054 0.000 0.829 127 D CB 0.144 40.924 40.800 -0.034 0.000 1.024 127 D HN 0.457 nan 8.370 nan 0.000 0.490 128 R N 0.375 120.795 120.500 -0.133 0.000 2.673 128 R HA 0.334 4.674 4.340 -0.001 0.000 0.281 128 R C -0.154 176.033 176.300 -0.188 0.000 0.991 128 R CA -1.000 54.991 56.100 -0.181 0.000 0.896 128 R CB 2.715 32.854 30.300 -0.269 0.000 1.201 128 R HN 0.021 nan 8.270 nan 0.000 0.457 129 V N 0.107 119.942 119.914 -0.132 0.000 2.599 129 V HA 0.158 4.277 4.120 -0.001 0.000 0.300 129 V C -1.864 174.173 176.094 -0.095 0.000 1.034 129 V CA -1.059 61.190 62.300 -0.086 0.000 1.115 129 V CB 0.007 31.803 31.823 -0.046 0.000 0.934 129 V HN 0.682 nan 8.190 nan 0.000 0.485 130 P HA 0.388 nan 4.420 nan 0.000 0.226 130 P C -0.543 176.788 177.300 0.051 0.000 1.758 130 P CA -0.154 62.960 63.100 0.024 0.000 0.896 130 P CB 0.045 31.776 31.700 0.051 0.000 1.784 131 L N 0.272 121.514 121.223 0.033 0.000 2.365 131 L HA 0.845 5.184 4.340 -0.001 0.000 0.267 131 L C 0.786 177.688 176.870 0.054 0.000 1.033 131 L CA 0.369 55.230 54.840 0.036 0.000 0.802 131 L CB 1.050 43.118 42.059 0.015 0.000 1.267 131 L HN 0.404 nan 8.230 nan 0.000 0.457 132 G N 1.068 109.891 108.800 0.038 0.000 2.525 132 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.685 132 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.685 132 G C -2.557 172.358 174.900 0.025 0.000 1.285 132 G CA -0.528 44.593 45.100 0.035 0.000 0.849 132 G HN 0.440 nan 8.290 nan 0.000 0.653 133 P HA -0.266 nan 4.420 nan 0.000 0.216 133 P C 1.801 179.102 177.300 0.003 0.000 1.151 133 P CA 2.088 65.191 63.100 0.005 0.000 0.953 133 P CB -0.069 31.630 31.700 -0.002 0.000 0.789 134 N N -0.818 117.880 118.700 -0.004 0.000 2.149 134 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 134 N C 2.038 177.551 175.510 0.004 0.000 1.019 134 N CA 1.761 54.803 53.050 -0.014 0.000 0.857 134 N CB -1.259 37.205 38.487 -0.040 0.000 0.997 134 N HN 0.256 nan 8.380 nan 0.000 0.426 135 G N 1.698 110.516 108.800 0.029 0.000 2.491 135 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 135 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 135 G C 1.457 176.379 174.900 0.037 0.000 1.180 135 G CA 1.513 46.645 45.100 0.053 0.000 0.774 135 G HN 0.399 nan 8.290 nan 0.000 0.562 136 M N -0.329 119.287 119.600 0.026 0.000 2.510 136 M HA 0.344 4.824 4.480 -0.001 0.000 0.256 136 M C 2.008 178.317 176.300 0.015 0.000 1.132 136 M CA 0.214 55.526 55.300 0.021 0.000 1.105 136 M CB 0.259 32.870 32.600 0.019 0.000 1.375 136 M HN -0.054 nan 8.290 nan 0.000 0.477 137 V N 1.383 121.303 119.914 0.009 0.000 2.867 137 V HA -0.103 4.016 4.120 -0.001 0.000 0.260 137 V C 2.281 178.377 176.094 0.005 0.000 1.099 137 V CA 2.087 64.389 62.300 0.005 0.000 1.122 137 V CB -1.037 30.785 31.823 -0.002 0.000 0.708 137 V HN 0.699 nan 8.190 nan 0.000 0.490 138 G N -1.704 107.100 108.800 0.007 0.000 2.437 138 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.212 138 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.212 138 G C 1.559 176.468 174.900 0.015 0.000 1.174 138 G CA 0.295 45.400 45.100 0.007 0.000 0.811 138 G HN 0.307 nan 8.290 nan 0.000 0.537 139 M N 0.301 119.914 119.600 0.022 0.000 2.082 139 M HA -0.102 4.378 4.480 -0.001 0.000 0.258 139 M C 2.477 178.791 176.300 0.023 0.000 1.069 139 M CA 1.842 57.157 55.300 0.025 0.000 1.102 139 M CB -0.186 32.430 32.600 0.027 0.000 1.336 139 M HN 0.285 nan 8.290 nan 0.000 0.404 140 E N 0.741 120.954 120.200 0.021 0.000 2.049 140 E HA -0.218 4.131 4.350 -0.001 0.000 0.198 140 E C 1.765 178.378 176.600 0.022 0.000 1.007 140 E CA 1.949 58.362 56.400 0.021 0.000 0.809 140 E CB -0.103 29.608 29.700 0.017 0.000 0.749 140 E HN 0.410 nan 8.360 nan 0.000 0.450 141 R N -0.801 119.710 120.500 0.017 0.000 2.148 141 R HA 0.008 4.347 4.340 -0.001 0.000 0.223 141 R C 2.483 178.793 176.300 0.017 0.000 1.088 141 R CA 1.430 57.539 56.100 0.016 0.000 0.985 141 R CB -0.369 29.935 30.300 0.007 0.000 0.880 141 R HN 0.155 nan 8.270 nan 0.000 0.451 142 T N 1.058 115.622 114.554 0.017 0.000 2.708 142 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 142 T C 1.807 176.528 174.700 0.035 0.000 1.037 142 T CA 1.143 63.253 62.100 0.018 0.000 1.146 142 T CB -0.010 68.869 68.868 0.018 0.000 0.865 142 T HN 0.049 nan 8.240 nan 0.000 0.435 143 M N 1.398 121.021 119.600 0.038 0.000 2.117 143 M HA -0.038 4.441 4.480 -0.001 0.000 0.262 143 M C 2.135 178.472 176.300 0.062 0.000 1.065 143 M CA 1.258 56.587 55.300 0.050 0.000 1.114 143 M CB -1.628 30.998 32.600 0.043 0.000 1.361 143 M HN 0.203 nan 8.290 nan 0.000 0.408 144 N N 1.034 119.766 118.700 0.053 0.000 2.000 144 N HA -0.192 4.548 4.740 -0.001 0.000 0.198 144 N C 1.655 177.220 175.510 0.091 0.000 1.057 144 N CA 1.625 54.711 53.050 0.060 0.000 0.858 144 N CB -0.488 38.027 38.487 0.046 0.000 1.057 144 N HN 0.225 nan 8.380 nan 0.000 0.423 145 L N 0.419 121.693 121.223 0.086 0.000 2.051 145 L HA -0.157 4.182 4.340 -0.001 0.000 0.214 145 L C 2.037 179.066 176.870 0.265 0.000 1.076 145 L CA 1.545 56.456 54.840 0.119 0.000 0.758 145 L CB -0.450 41.620 42.059 0.018 0.000 0.890 145 L HN 0.321 nan 8.230 nan 0.000 0.433 146 L N -1.089 120.266 121.223 0.221 0.000 1.988 146 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 146 L C 2.749 179.781 176.870 0.270 0.000 1.071 146 L CA 1.417 56.459 54.840 0.335 0.000 0.744 146 L CB -0.690 41.489 42.059 0.199 0.000 0.893 146 L HN 0.189 nan 8.230 nan 0.000 0.433 147 R N -0.187 120.402 120.500 0.148 0.000 2.185 147 R HA -0.191 4.148 4.340 -0.001 0.000 0.247 147 R C 2.430 178.779 176.300 0.081 0.000 1.159 147 R CA 1.556 57.708 56.100 0.087 0.000 0.988 147 R CB -0.541 29.800 30.300 0.068 0.000 0.871 147 R HN 0.290 nan 8.270 nan 0.000 0.458 148 S N 0.101 115.887 115.700 0.143 0.000 2.500 148 S HA -0.056 4.413 4.470 -0.001 0.000 0.239 148 S C 1.543 176.177 174.600 0.056 0.000 0.989 148 S CA 1.014 59.298 58.200 0.139 0.000 0.951 148 S CB -0.013 63.307 63.200 0.201 0.000 0.759 148 S HN 0.515 nan 8.310 nan 0.000 0.523 149 G N -0.372 108.399 108.800 -0.049 0.000 3.383 149 G HA2 0.419 4.379 3.960 -0.001 0.000 0.251 149 G HA3 0.419 4.379 3.960 -0.001 0.000 0.251 149 G C 0.867 175.490 174.900 -0.461 0.000 1.203 149 G CA 0.008 44.671 45.100 -0.728 0.000 0.852 149 G HN 1.044 nan 8.290 nan 0.000 0.531 150 G N -0.336 108.343 108.800 -0.203 0.000 2.323 150 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.292 150 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.292 150 G C -0.012 174.828 174.900 -0.100 0.000 1.040 150 G CA 0.089 45.113 45.100 -0.126 0.000 0.942 150 G HN 0.435 nan 8.290 nan 0.000 0.506 151 L N 1.780 122.952 121.223 -0.085 0.000 2.295 151 L HA 0.524 4.863 4.340 -0.001 0.000 0.285 151 L C 1.286 178.135 176.870 -0.035 0.000 1.035 151 L CA -1.174 53.615 54.840 -0.085 0.000 0.806 151 L CB 0.994 42.999 42.059 -0.091 0.000 1.214 151 L HN 0.478 nan 8.230 nan 0.000 0.426 152 H N 0.776 119.848 119.070 0.002 0.000 2.408 152 H HA 0.221 4.776 4.556 -0.001 0.000 0.352 152 H C -0.324 175.023 175.328 0.031 0.000 1.607 152 H CA -0.690 55.365 56.048 0.011 0.000 1.445 152 H CB 0.567 30.331 29.762 0.003 0.000 1.664 152 H HN 0.559 nan 8.280 nan 0.000 0.605 153 D N 0.511 121.009 120.400 0.162 0.000 2.096 153 D HA -0.165 4.474 4.640 -0.001 0.000 0.200 153 D C 1.841 178.183 176.300 0.071 0.000 0.980 153 D CA 1.062 55.117 54.000 0.093 0.000 0.860 153 D CB -0.367 40.489 40.800 0.094 0.000 1.005 153 D HN 0.629 nan 8.370 nan 0.000 0.449 154 E N 0.116 120.385 120.200 0.115 0.000 2.169 154 E HA -0.215 4.135 4.350 -0.001 0.000 0.202 154 E C 2.180 178.818 176.600 0.063 0.000 1.016 154 E CA 0.664 57.122 56.400 0.097 0.000 0.817 154 E CB -0.213 29.552 29.700 0.109 0.000 0.736 154 E HN 0.090 nan 8.360 nan 0.000 0.462 155 L N 0.325 121.510 121.223 -0.063 0.000 2.072 155 L HA -0.047 4.293 4.340 -0.001 0.000 0.205 155 L C 2.189 179.037 176.870 -0.037 0.000 1.079 155 L CA 1.798 56.560 54.840 -0.131 0.000 0.752 155 L CB -0.422 41.357 42.059 -0.468 0.000 0.906 155 L HN -0.000 nan 8.230 nan 0.000 0.436 156 A N -0.702 122.085 122.820 -0.055 0.000 1.969 156 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 156 A C 2.372 179.991 177.584 0.058 0.000 1.169 156 A CA 1.420 53.472 52.037 0.025 0.000 0.635 156 A CB -0.953 18.066 19.000 0.031 0.000 0.810 156 A HN 0.526 nan 8.150 nan 0.000 0.445 157 A N -0.854 122.007 122.820 0.068 0.000 1.829 157 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 157 A C 2.106 179.748 177.584 0.096 0.000 1.207 157 A CA 1.683 53.768 52.037 0.081 0.000 0.622 157 A CB -1.265 17.790 19.000 0.092 0.000 0.846 157 A HN 0.677 nan 8.150 nan 0.000 0.447 158 Y N 0.880 121.191 120.300 0.019 0.000 2.102 158 Y HA -0.228 4.321 4.550 -0.001 0.000 0.280 158 Y C 2.527 178.445 175.900 0.029 0.000 1.178 158 Y CA 1.859 59.974 58.100 0.024 0.000 1.146 158 Y CB -0.904 37.568 38.460 0.019 0.000 0.968 158 Y HN 0.296 nan 8.280 nan 0.000 0.504 159 G N -0.558 108.321 108.800 0.132 0.000 2.631 159 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.219 159 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.219 159 G C 1.954 176.838 174.900 -0.027 0.000 1.214 159 G CA 1.328 46.472 45.100 0.073 0.000 0.785 159 G HN 0.676 nan 8.290 nan 0.000 0.596 160 G N 0.609 109.402 108.800 -0.012 0.000 2.513 160 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.219 160 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.219 160 G C 1.541 176.402 174.900 -0.064 0.000 1.160 160 G CA 1.534 46.623 45.100 -0.018 0.000 0.767 160 G HN 0.461 nan 8.290 nan 0.000 0.571 161 D N 0.347 120.656 120.400 -0.152 0.000 2.127 161 D HA -0.161 4.479 4.640 -0.001 0.000 0.190 161 D C 2.526 178.702 176.300 -0.207 0.000 1.000 161 D CA 1.407 55.278 54.000 -0.216 0.000 0.839 161 D CB -0.373 40.187 40.800 -0.400 0.000 0.955 161 D HN 0.217 nan 8.370 nan 0.000 0.446 162 L N 0.370 121.395 121.223 -0.330 0.000 2.042 162 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 162 L C 2.654 179.543 176.870 0.031 0.000 1.076 162 L CA 1.206 55.954 54.840 -0.155 0.000 0.749 162 L CB -0.411 41.585 42.059 -0.105 0.000 0.893 162 L HN 0.110 nan 8.230 nan 0.000 0.432 163 L N -1.040 120.205 121.223 0.038 0.000 1.989 163 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 163 L C 2.766 179.736 176.870 0.167 0.000 1.071 163 L CA 1.816 56.736 54.840 0.133 0.000 0.749 163 L CB -0.899 41.209 42.059 0.081 0.000 0.890 163 L HN 0.498 nan 8.230 nan 0.000 0.431 164 S N -1.652 114.107 115.700 0.098 0.000 2.383 164 S HA -0.170 4.299 4.470 -0.001 0.000 0.227 164 S C 1.935 176.593 174.600 0.097 0.000 1.026 164 S CA 1.505 59.773 58.200 0.114 0.000 0.981 164 S CB -0.809 62.449 63.200 0.096 0.000 0.818 164 S HN 0.408 nan 8.310 nan 0.000 0.472 165 T N 2.050 116.644 114.554 0.067 0.000 2.643 165 T HA -0.030 4.320 4.350 -0.001 0.000 0.264 165 T C 1.310 176.062 174.700 0.087 0.000 1.045 165 T CA 1.416 63.548 62.100 0.053 0.000 1.155 165 T CB -0.796 68.090 68.868 0.028 0.000 0.863 165 T HN 0.431 nan 8.240 nan 0.000 0.420 166 F N 2.565 122.521 119.950 0.010 0.000 2.063 166 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 166 F C 2.245 178.083 175.800 0.065 0.000 1.109 166 F CA 1.119 59.135 58.000 0.027 0.000 1.212 166 F CB -0.932 38.076 39.000 0.014 0.000 0.973 166 F HN -0.043 nan 8.300 nan 0.000 0.480 167 V N 0.633 120.436 119.914 -0.184 0.000 2.407 167 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 167 V C 2.444 178.402 176.094 -0.226 0.000 1.055 167 V CA 2.193 64.397 62.300 -0.160 0.000 1.049 167 V CB -1.764 30.140 31.823 0.136 0.000 0.662 167 V HN 0.620 nan 8.190 nan 0.000 0.455 168 T N 0.376 114.806 114.554 -0.206 0.000 2.555 168 T HA -0.277 4.072 4.350 -0.001 0.000 0.264 168 T C 2.071 176.556 174.700 -0.360 0.000 1.083 168 T CA 1.788 63.639 62.100 -0.415 0.000 1.179 168 T CB -1.021 67.720 68.868 -0.213 0.000 0.863 168 T HN 0.536 nan 8.240 nan 0.000 0.412 169 A N 2.086 124.775 122.820 -0.218 0.000 1.909 169 A HA -0.291 4.028 4.320 -0.001 0.000 0.221 169 A C 2.413 179.885 177.584 -0.188 0.000 1.223 169 A CA 2.299 54.242 52.037 -0.157 0.000 0.658 169 A CB -1.082 17.872 19.000 -0.077 0.000 0.831 169 A HN 0.575 nan 8.150 nan 0.000 0.462 170 E N -0.557 119.488 120.200 -0.258 0.000 2.097 170 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 170 E C 2.368 178.848 176.600 -0.201 0.000 1.000 170 E CA 1.454 57.725 56.400 -0.215 0.000 0.804 170 E CB -0.489 29.054 29.700 -0.261 0.000 0.740 170 E HN 0.600 nan 8.360 nan 0.000 0.454 171 A N 0.796 123.439 122.820 -0.295 0.000 1.930 171 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 171 A C 2.410 179.858 177.584 -0.227 0.000 1.175 171 A CA 0.878 52.731 52.037 -0.306 0.000 0.627 171 A CB -0.595 18.066 19.000 -0.564 0.000 0.815 171 A HN 0.194 nan 8.150 nan 0.000 0.443 172 L N -0.668 120.417 121.223 -0.229 0.000 1.970 172 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 172 L C 2.716 179.538 176.870 -0.081 0.000 1.071 172 L CA 1.775 56.536 54.840 -0.131 0.000 0.751 172 L CB -0.663 41.328 42.059 -0.114 0.000 0.889 172 L HN 0.450 nan 8.230 nan 0.000 0.432 173 E N -0.377 119.779 120.200 -0.074 0.000 2.108 173 E HA -0.322 4.028 4.350 -0.001 0.000 0.203 173 E C 2.202 178.785 176.600 -0.029 0.000 1.022 173 E CA 1.710 58.089 56.400 -0.035 0.000 0.823 173 E CB -0.110 29.574 29.700 -0.027 0.000 0.744 173 E HN 0.412 nan 8.360 nan 0.000 0.456 174 Q N 0.136 119.904 119.800 -0.053 0.000 2.096 174 Q HA -0.080 4.260 4.340 -0.001 0.000 0.197 174 Q C 2.243 178.222 176.000 -0.034 0.000 0.964 174 Q CA 1.018 56.795 55.803 -0.043 0.000 0.838 174 Q CB -0.400 28.296 28.738 -0.069 0.000 0.906 174 Q HN 0.134 nan 8.270 nan 0.000 0.444 175 S N 0.685 116.358 115.700 -0.044 0.000 2.393 175 S HA -0.192 4.277 4.470 -0.001 0.000 0.234 175 S C 1.390 175.980 174.600 -0.016 0.000 1.064 175 S CA 2.002 60.185 58.200 -0.027 0.000 1.088 175 S CB -0.307 62.874 63.200 -0.031 0.000 0.939 175 S HN 0.487 nan 8.310 nan 0.000 0.448 176 S N 1.003 116.694 115.700 -0.015 0.000 2.704 176 S HA 0.496 4.966 4.470 -0.001 0.000 0.241 176 S C 0.133 174.735 174.600 0.004 0.000 1.264 176 S CA -0.848 57.347 58.200 -0.008 0.000 1.236 176 S CB -0.029 63.165 63.200 -0.010 0.000 0.928 176 S HN 0.433 nan 8.310 nan 0.000 0.492 184 G N 1.542 110.339 108.800 -0.004 0.000 2.833 184 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.260 184 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.260 184 G C 0.113 175.014 174.900 0.001 0.000 1.412 184 G CA 0.110 45.207 45.100 -0.004 0.000 0.986 184 G HN 0.402 nan 8.290 nan 0.000 0.556 185 R N 1.414 121.916 120.500 0.003 0.000 3.907 185 R HA 0.344 4.684 4.340 -0.001 0.000 0.241 185 R C 1.334 177.644 176.300 0.016 0.000 1.784 185 R CA 0.402 56.509 56.100 0.011 0.000 1.509 185 R CB -0.107 30.198 30.300 0.008 0.000 1.275 185 R HN 0.433 nan 8.270 nan 0.000 0.642 186 E N -0.103 120.106 120.200 0.014 0.000 2.127 186 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 186 E C 1.411 178.029 176.600 0.030 0.000 0.964 186 E CA 0.886 57.297 56.400 0.018 0.000 0.832 186 E CB 0.252 29.958 29.700 0.010 0.000 0.790 186 E HN 0.324 nan 8.360 nan 0.000 0.465 187 Q N 0.233 120.048 119.800 0.026 0.000 2.020 187 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 187 Q C 2.169 178.215 176.000 0.076 0.000 0.982 187 Q CA 1.622 57.443 55.803 0.030 0.000 0.838 187 Q CB -0.245 28.492 28.738 -0.002 0.000 0.899 187 Q HN 0.254 nan 8.270 nan 0.000 0.423 188 A N 1.067 123.934 122.820 0.078 0.000 1.933 188 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 188 A C 2.265 179.927 177.584 0.130 0.000 1.175 188 A CA 1.574 53.694 52.037 0.139 0.000 0.628 188 A CB -1.316 17.741 19.000 0.094 0.000 0.814 188 A HN 0.482 nan 8.150 nan 0.000 0.444 189 G N -0.231 108.612 108.800 0.072 0.000 2.545 189 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 189 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 189 G C 1.529 176.458 174.900 0.047 0.000 1.218 189 G CA 1.653 46.779 45.100 0.042 0.000 0.787 189 G HN 0.362 nan 8.290 nan 0.000 0.571 190 V N 0.488 120.442 119.914 0.067 0.000 2.358 190 V HA -0.078 4.042 4.120 -0.001 0.000 0.246 190 V C 2.333 178.496 176.094 0.115 0.000 1.047 190 V CA 1.679 64.021 62.300 0.070 0.000 1.035 190 V CB -0.714 31.148 31.823 0.065 0.000 0.658 190 V HN 0.343 nan 8.190 nan 0.000 0.452 191 F N 2.054 122.005 119.950 0.001 0.000 2.043 191 F HA -0.260 4.266 4.527 -0.001 0.000 0.297 191 F C 2.341 178.150 175.800 0.016 0.000 1.121 191 F CA 1.611 59.613 58.000 0.003 0.000 1.199 191 F CB -0.972 38.026 39.000 -0.003 0.000 0.968 191 F HN 0.084 nan 8.300 nan 0.000 0.478 192 A N -0.224 122.527 122.820 -0.114 0.000 1.892 192 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 192 A C 2.258 179.765 177.584 -0.127 0.000 1.188 192 A CA 2.189 54.103 52.037 -0.205 0.000 0.631 192 A CB -1.357 17.606 19.000 -0.062 0.000 0.822 192 A HN 0.586 nan 8.150 nan 0.000 0.447 193 D N -1.110 119.257 120.400 -0.054 0.000 2.144 193 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 193 D C 2.115 178.427 176.300 0.018 0.000 0.978 193 D CA 1.290 55.276 54.000 -0.023 0.000 0.833 193 D CB -0.038 40.743 40.800 -0.032 0.000 0.961 193 D HN 0.643 nan 8.370 nan 0.000 0.470 194 Q N -0.003 119.796 119.800 -0.002 0.000 2.167 194 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 194 Q C 2.161 178.154 176.000 -0.012 0.000 0.970 194 Q CA 0.425 56.239 55.803 0.019 0.000 0.855 194 Q CB 0.063 28.830 28.738 0.049 0.000 0.911 194 Q HN 0.195 nan 8.270 nan 0.000 0.438 195 L N -0.171 120.966 121.223 -0.144 0.000 2.056 195 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 195 L C 2.120 178.982 176.870 -0.013 0.000 1.078 195 L CA 2.070 56.813 54.840 -0.162 0.000 0.749 195 L CB -0.545 41.264 42.059 -0.417 0.000 0.901 195 L HN 0.222 nan 8.230 nan 0.000 0.433 196 H N -1.319 117.696 119.070 -0.093 0.000 2.491 196 H HA 0.020 4.575 4.556 -0.001 0.000 0.290 196 H C 1.978 177.289 175.328 -0.028 0.000 1.050 196 H CA 1.317 57.332 56.048 -0.056 0.000 1.309 196 H CB 0.002 29.729 29.762 -0.058 0.000 1.392 196 H HN 0.425 nan 8.280 nan 0.000 0.554 197 G N -0.865 108.002 108.800 0.112 0.000 2.411 197 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.213 197 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.213 197 G C 1.509 176.430 174.900 0.035 0.000 1.166 197 G CA 0.486 45.632 45.100 0.077 0.000 0.802 197 G HN 0.553 nan 8.290 nan 0.000 0.533 198 Y N 1.013 121.271 120.300 -0.070 0.000 2.224 198 Y HA -0.011 4.538 4.550 -0.001 0.000 0.289 198 Y C 2.507 178.327 175.900 -0.134 0.000 1.146 198 Y CA 1.145 59.191 58.100 -0.091 0.000 1.182 198 Y CB -0.083 38.324 38.460 -0.089 0.000 0.983 198 Y HN 0.084 nan 8.280 nan 0.000 0.524 199 L N 0.456 121.596 121.223 -0.138 0.000 1.976 199 L HA -0.265 4.074 4.340 -0.001 0.000 0.209 199 L C 2.891 179.596 176.870 -0.276 0.000 1.071 199 L CA 2.102 56.795 54.840 -0.245 0.000 0.746 199 L CB -1.044 40.911 42.059 -0.172 0.000 0.890 199 L HN 0.282 nan 8.230 nan 0.000 0.432 200 K N 0.039 120.297 120.400 -0.238 0.000 2.097 200 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 200 K C 1.946 178.453 176.600 -0.156 0.000 1.049 200 K CA 1.740 57.917 56.287 -0.184 0.000 0.933 200 K CB -1.291 31.108 32.500 -0.169 0.000 0.717 200 K HN 0.598 nan 8.250 nan 0.000 0.442 201 S N -0.204 115.391 115.700 -0.176 0.000 2.650 201 S HA 0.233 4.702 4.470 -0.001 0.000 0.219 201 S C 0.634 175.088 174.600 -0.243 0.000 0.960 201 S CA -0.371 57.733 58.200 -0.160 0.000 0.925 201 S CB -0.485 62.649 63.200 -0.111 0.000 0.775 201 S HN 0.300 nan 8.310 nan 0.000 0.525 202 L N 2.753 123.766 121.223 -0.350 0.000 2.464 202 L HA 0.436 4.776 4.340 -0.001 0.000 0.264 202 L C -2.390 174.392 176.870 -0.146 0.000 1.199 202 L CA -1.866 52.728 54.840 -0.410 0.000 0.818 202 L CB -0.152 41.549 42.059 -0.597 0.000 1.102 202 L HN 0.022 nan 8.230 nan 0.000 0.473 203 P HA 0.167 nan 4.420 nan 0.000 0.276 203 P C -0.501 176.890 177.300 0.152 0.000 1.230 203 P CA -0.204 62.949 63.100 0.089 0.000 0.776 203 P CB 0.850 32.632 31.700 0.137 0.000 0.888 204 A N 2.813 125.678 122.820 0.076 0.000 1.970 204 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 204 A C 1.971 179.584 177.584 0.048 0.000 1.170 204 A CA 1.977 54.054 52.037 0.067 0.000 0.645 204 A CB -1.709 17.312 19.000 0.035 0.000 0.816 204 A HN 0.592 nan 8.150 nan 0.000 0.447 205 T N -3.159 111.411 114.554 0.027 0.000 2.821 205 T HA -0.070 4.279 4.350 -0.001 0.000 0.267 205 T C 1.876 176.538 174.700 -0.064 0.000 1.046 205 T CA 1.982 64.075 62.100 -0.012 0.000 1.139 205 T CB -0.396 68.465 68.868 -0.012 0.000 0.871 205 T HN 0.217 nan 8.240 nan 0.000 0.454 206 S N 0.183 115.832 115.700 -0.086 0.000 2.503 206 S HA 0.359 4.828 4.470 -0.001 0.000 0.217 206 S C -0.005 174.198 174.600 -0.663 0.000 0.999 206 S CA -0.145 57.847 58.200 -0.347 0.000 0.914 206 S CB -0.099 62.871 63.200 -0.384 0.000 0.782 206 S HN 0.584 nan 8.310 nan 0.000 0.520 207 F N 1.275 121.208 119.950 -0.028 0.000 2.566 207 F HA 0.335 4.862 4.527 -0.001 0.000 0.347 207 F C -1.930 173.856 175.800 -0.023 0.000 1.515 207 F CA -1.902 56.081 58.000 -0.028 0.000 1.103 207 F CB 1.138 40.110 39.000 -0.047 0.000 1.385 207 F HN -0.024 nan 8.300 nan 0.000 0.560 208 P HA -0.179 nan 4.420 nan 0.000 0.215 208 P C 1.029 178.380 177.300 0.085 0.000 1.157 208 P CA 1.616 64.751 63.100 0.058 0.000 0.868 208 P CB 0.366 32.067 31.700 0.001 0.000 0.788 209 N N 0.134 118.876 118.700 0.070 0.000 2.084 209 N HA -0.078 4.661 4.740 -0.001 0.000 0.190 209 N C 2.030 177.612 175.510 0.120 0.000 1.030 209 N CA 1.148 54.244 53.050 0.076 0.000 0.849 209 N CB -0.574 37.941 38.487 0.047 0.000 1.012 209 N HN 0.208 nan 8.380 nan 0.000 0.423 210 L N 0.925 122.217 121.223 0.116 0.000 2.093 210 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 210 L C 2.423 179.301 176.870 0.014 0.000 1.085 210 L CA 0.669 55.549 54.840 0.066 0.000 0.755 210 L CB -0.558 41.538 42.059 0.063 0.000 0.904 210 L HN -0.037 nan 8.230 nan 0.000 0.435 211 V N -0.336 119.601 119.914 0.039 0.000 2.343 211 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 211 V C 2.420 178.521 176.094 0.012 0.000 1.051 211 V CA 2.089 64.388 62.300 -0.002 0.000 1.036 211 V CB -0.668 31.173 31.823 0.030 0.000 0.654 211 V HN 0.501 nan 8.190 nan 0.000 0.451 212 H N -1.026 118.032 119.070 -0.020 0.000 2.495 212 H HA 0.089 4.645 4.556 -0.001 0.000 0.287 212 H C 1.451 176.768 175.328 -0.019 0.000 1.033 212 H CA 1.194 57.233 56.048 -0.015 0.000 1.307 212 H CB 0.169 29.931 29.762 -0.001 0.000 1.401 212 H HN 0.342 nan 8.280 nan 0.000 0.555 213 L N -0.340 120.914 121.223 0.052 0.000 3.168 213 L HA 0.355 4.695 4.340 -0.001 0.000 0.277 213 L C 1.778 178.628 176.870 -0.033 0.000 1.245 213 L CA 0.250 55.107 54.840 0.027 0.000 1.035 213 L CB 0.473 42.585 42.059 0.088 0.000 1.399 213 L HN 0.258 nan 8.230 nan 0.000 0.580 214 A N 0.361 123.109 122.820 -0.119 0.000 1.978 214 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 214 A C 2.164 179.668 177.584 -0.134 0.000 1.170 214 A CA 1.919 53.813 52.037 -0.238 0.000 0.636 214 A CB -0.543 18.150 19.000 -0.512 0.000 0.810 214 A HN 0.468 nan 8.150 nan 0.000 0.448 215 G N 0.115 108.920 108.800 0.009 0.000 2.616 215 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.215 215 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.215 215 G C -0.289 174.670 174.900 0.097 0.000 1.284 215 G CA 0.981 46.187 45.100 0.176 0.000 0.823 215 G HN 0.440 nan 8.290 nan 0.000 0.569 216 P HA -0.126 nan 4.420 nan 0.000 0.220 216 P C 1.427 178.756 177.300 0.047 0.000 1.144 216 P CA 1.055 64.184 63.100 0.048 0.000 0.808 216 P CB -0.027 31.700 31.700 0.044 0.000 0.763 217 I N -0.683 119.912 120.570 0.042 0.000 2.364 217 I HA -0.106 4.064 4.170 -0.001 0.000 0.241 217 I C 2.255 178.391 176.117 0.033 0.000 1.082 217 I CA 1.716 63.036 61.300 0.034 0.000 1.401 217 I CB -0.995 37.016 38.000 0.019 0.000 1.126 217 I HN -0.049 nan 8.210 nan 0.000 0.429 218 T N -1.905 112.676 114.554 0.045 0.000 3.085 218 T HA -0.001 4.348 4.350 -0.001 0.000 0.263 218 T C 1.168 175.891 174.700 0.037 0.000 1.127 218 T CA 0.125 62.247 62.100 0.036 0.000 1.103 218 T CB -0.499 68.419 68.868 0.083 0.000 0.921 218 T HN 0.179 nan 8.240 nan 0.000 0.510 219 S N 2.447 118.177 115.700 0.050 0.000 2.784 219 S HA 0.035 4.504 4.470 -0.001 0.000 0.322 219 S C 0.719 175.335 174.600 0.027 0.000 1.234 219 S CA -0.542 57.678 58.200 0.033 0.000 1.064 219 S CB -0.477 62.747 63.200 0.039 0.000 0.787 219 S HN 0.621 nan 8.310 nan 0.000 0.506 220 L N 2.674 123.905 121.223 0.015 0.000 3.073 220 L HA 0.572 4.911 4.340 -0.001 0.000 0.242 220 L C -0.119 176.762 176.870 0.019 0.000 1.317 220 L CA -0.439 54.413 54.840 0.019 0.000 1.081 220 L CB 0.161 42.230 42.059 0.017 0.000 1.456 220 L HN 0.410 nan 8.230 nan 0.000 0.525 221 D N 1.200 121.615 120.400 0.026 0.000 2.518 221 D HA 0.104 4.743 4.640 -0.001 0.000 0.230 221 D C 1.403 177.733 176.300 0.049 0.000 1.138 221 D CA 0.283 54.301 54.000 0.031 0.000 0.964 221 D CB 1.478 42.296 40.800 0.031 0.000 1.011 221 D HN 0.533 nan 8.370 nan 0.000 0.517 222 S N 1.738 117.463 115.700 0.042 0.000 2.368 222 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 222 S C 1.473 176.131 174.600 0.098 0.000 1.029 222 S CA 0.761 58.995 58.200 0.057 0.000 0.988 222 S CB 0.050 63.260 63.200 0.016 0.000 0.838 222 S HN 0.388 nan 8.310 nan 0.000 0.462 223 D N 1.197 121.639 120.400 0.069 0.000 2.154 223 D HA -0.159 4.481 4.640 -0.001 0.000 0.190 223 D C 2.227 178.631 176.300 0.174 0.000 1.003 223 D CA 1.275 55.337 54.000 0.103 0.000 0.849 223 D CB -0.122 40.714 40.800 0.059 0.000 0.942 223 D HN 0.227 nan 8.370 nan 0.000 0.446 224 R N 0.765 121.338 120.500 0.122 0.000 2.119 224 R HA 0.074 4.413 4.340 -0.001 0.000 0.222 224 R C 2.253 178.623 176.300 0.118 0.000 1.088 224 R CA 0.528 56.693 56.100 0.108 0.000 0.984 224 R CB -0.261 30.082 30.300 0.070 0.000 0.884 224 R HN 0.201 nan 8.270 nan 0.000 0.447 225 R N -0.987 119.593 120.500 0.132 0.000 2.152 225 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 225 R C 1.983 178.404 176.300 0.201 0.000 1.117 225 R CA 1.335 57.520 56.100 0.141 0.000 0.981 225 R CB -0.326 30.052 30.300 0.131 0.000 0.870 225 R HN 0.144 nan 8.270 nan 0.000 0.451 226 F N 2.015 122.020 119.950 0.091 0.000 2.149 226 F HA -0.068 4.459 4.527 -0.001 0.000 0.294 226 F C 2.061 177.955 175.800 0.157 0.000 1.095 226 F CA 1.246 59.319 58.000 0.122 0.000 1.276 226 F CB 0.077 39.104 39.000 0.046 0.000 1.023 226 F HN -0.157 nan 8.300 nan 0.000 0.480 227 E N 0.821 121.051 120.200 0.051 0.000 2.160 227 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 227 E C 2.474 179.030 176.600 -0.074 0.000 0.991 227 E CA 1.026 57.397 56.400 -0.049 0.000 0.810 227 E CB -0.668 29.069 29.700 0.061 0.000 0.742 227 E HN 0.483 nan 8.360 nan 0.000 0.466 228 L N 0.253 121.467 121.223 -0.015 0.000 1.973 228 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 228 L C 2.507 179.330 176.870 -0.079 0.000 1.073 228 L CA 1.516 56.343 54.840 -0.022 0.000 0.746 228 L CB -0.919 41.152 42.059 0.021 0.000 0.891 228 L HN 0.210 nan 8.230 nan 0.000 0.433 229 G N -0.154 108.622 108.800 -0.040 0.000 2.507 229 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.221 229 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.221 229 G C 1.544 176.161 174.900 -0.472 0.000 1.119 229 G CA 0.940 45.902 45.100 -0.231 0.000 0.751 229 G HN 0.269 nan 8.290 nan 0.000 0.574 230 L N -0.520 120.527 121.223 -0.293 0.000 2.007 230 L HA 0.008 4.348 4.340 -0.001 0.000 0.205 230 L C 2.799 179.562 176.870 -0.177 0.000 1.073 230 L CA 1.351 56.033 54.840 -0.263 0.000 0.744 230 L CB -0.745 41.146 42.059 -0.279 0.000 0.898 230 L HN 0.218 nan 8.230 nan 0.000 0.435 231 E N 0.461 120.586 120.200 -0.125 0.000 2.136 231 E HA -0.299 4.051 4.350 -0.001 0.000 0.208 231 E C 2.043 178.597 176.600 -0.076 0.000 1.035 231 E CA 2.041 58.398 56.400 -0.072 0.000 0.838 231 E CB -0.223 29.449 29.700 -0.047 0.000 0.748 231 E HN 0.410 nan 8.360 nan 0.000 0.459 232 I N 0.216 120.716 120.570 -0.117 0.000 2.133 232 I HA -0.258 3.912 4.170 -0.001 0.000 0.238 232 I C 2.158 178.205 176.117 -0.117 0.000 1.074 232 I CA 0.611 61.844 61.300 -0.112 0.000 1.342 232 I CB -0.275 37.644 38.000 -0.135 0.000 1.053 232 I HN 0.139 nan 8.210 nan 0.000 0.404 233 I N 0.910 121.362 120.570 -0.198 0.000 2.118 233 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 233 I C 2.640 178.726 176.117 -0.052 0.000 1.070 233 I CA 2.094 63.299 61.300 -0.158 0.000 1.327 233 I CB -0.973 36.877 38.000 -0.249 0.000 1.034 233 I HN 0.233 nan 8.210 nan 0.000 0.405 234 I N 0.884 121.429 120.570 -0.042 0.000 2.163 234 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 234 I C 2.710 178.887 176.117 0.099 0.000 1.085 234 I CA 1.578 62.911 61.300 0.054 0.000 1.347 234 I CB -0.354 37.663 38.000 0.027 0.000 1.044 234 I HN 0.156 nan 8.210 nan 0.000 0.408 235 A N 0.517 123.363 122.820 0.044 0.000 1.930 235 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 235 A C 2.425 180.027 177.584 0.030 0.000 1.175 235 A CA 1.663 53.724 52.037 0.041 0.000 0.627 235 A CB -1.406 17.604 19.000 0.016 0.000 0.815 235 A HN 0.470 nan 8.150 nan 0.000 0.443 236 G N -0.178 108.630 108.800 0.013 0.000 2.450 236 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.220 236 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.220 236 G C 1.535 176.455 174.900 0.033 0.000 1.130 236 G CA 1.086 46.193 45.100 0.012 0.000 0.760 236 G HN 0.436 nan 8.290 nan 0.000 0.557 237 L N -0.355 120.905 121.223 0.061 0.000 1.993 237 L HA 0.058 4.397 4.340 -0.001 0.000 0.206 237 L C 2.917 179.814 176.870 0.046 0.000 1.074 237 L CA 0.582 55.473 54.840 0.084 0.000 0.746 237 L CB -0.583 41.581 42.059 0.176 0.000 0.896 237 L HN 0.144 nan 8.230 nan 0.000 0.435 238 L N -0.207 121.047 121.223 0.051 0.000 2.034 238 L HA -0.328 4.011 4.340 -0.001 0.000 0.217 238 L C 2.829 179.685 176.870 -0.023 0.000 1.077 238 L CA 1.567 56.388 54.840 -0.033 0.000 0.769 238 L CB -0.766 41.293 42.059 -0.000 0.000 0.890 238 L HN 0.353 nan 8.230 nan 0.000 0.435 239 A N 0.034 122.857 122.820 0.004 0.000 1.858 239 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 239 A C 2.415 180.007 177.584 0.013 0.000 1.190 239 A CA 1.753 53.793 52.037 0.004 0.000 0.617 239 A CB -1.421 17.583 19.000 0.007 0.000 0.827 239 A HN 0.456 nan 8.150 nan 0.000 0.443 240 G N -0.248 108.565 108.800 0.022 0.000 2.529 240 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.219 240 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.219 240 G C 1.737 176.677 174.900 0.068 0.000 1.177 240 G CA 2.276 47.400 45.100 0.040 0.000 0.773 240 G HN 0.898 nan 8.290 nan 0.000 0.573 241 A N 0.874 123.711 122.820 0.029 0.000 1.908 241 A HA 0.159 4.478 4.320 -0.001 0.000 0.211 241 A C 2.328 179.958 177.584 0.077 0.000 1.225 241 A CA 2.037 54.092 52.037 0.030 0.000 0.689 241 A CB -1.391 17.560 19.000 -0.082 0.000 0.843 241 A HN 1.081 nan 8.150 nan 0.000 0.472 242 G N -0.630 108.173 108.800 0.005 0.000 3.180 242 G HA2 0.310 4.269 3.960 -0.001 0.000 0.252 242 G HA3 0.310 4.269 3.960 -0.001 0.000 0.252 242 G C 0.577 175.476 174.900 -0.000 0.000 0.871 242 G CA 0.265 45.362 45.100 -0.005 0.000 1.979 242 G HN 0.671 nan 8.290 nan 0.000 0.624 243 E N 1.009 121.218 120.200 0.015 0.000 2.112 243 E HA 0.013 4.363 4.350 -0.001 0.000 0.190 243 E C 1.953 178.540 176.600 -0.022 0.000 0.979 243 E CA 0.197 56.597 56.400 -0.001 0.000 0.814 243 E CB 0.107 29.812 29.700 0.008 0.000 0.762 243 E HN 0.469 nan 8.360 nan 0.000 0.460 244 A N 1.791 124.589 122.820 -0.038 0.000 2.522 244 A HA 0.165 4.484 4.320 -0.001 0.000 0.285 244 A C 0.142 177.707 177.584 -0.030 0.000 1.222 244 A CA 0.828 52.838 52.037 -0.045 0.000 0.931 244 A CB -0.643 18.324 19.000 -0.055 0.000 1.003 244 A HN 0.225 nan 8.150 nan 0.000 0.560 245 A N 0.000 122.804 122.820 -0.027 0.000 2.254 245 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 245 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486