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 3jrq_1_A DATA FIRST_RESID 125 DATA SEQUENCE SVPLYGFTSI CGRRPEMEDA VSTIPRFLQS XXXXXXXXRF DPQSAAHFFG DATA SEQUENCE VYDGHGGSQV ANYCRERMHL ALAEEIAKEK PMLCDGDTWL EKWKKALFNS DATA SEQUENCE FLRVDSEIES VAPETVGSTS VVAVVFPSHI FVANCGDSRA VLCRGKTALP DATA SEQUENCE LSVDHKPDRE DEAARIEAAG GKVIQWNGAR VFGVLAMSRS IGDRYLKPSI DATA SEQUENCE IPDPEVTAVK RVKEDDCLIL ASDGVWDVMT DEEACEMARK RILLWXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXGKDPA AMSAAEYLSK LAIQRGSKDN ISVVVVDLK 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 125 S HA 0.000 nan 4.470 nan 0.000 0.327 125 S C 0.000 174.741 174.600 0.235 0.000 1.055 125 S CA 0.000 58.339 58.200 0.232 0.000 1.107 125 S CB 0.000 63.409 63.200 0.349 0.000 0.593 126 V N 4.538 124.533 119.914 0.135 0.000 2.427 126 V HA 0.317 4.441 4.120 0.006 0.000 0.268 126 V C -1.737 174.365 176.094 0.013 0.000 1.046 126 V CA -1.113 61.228 62.300 0.069 0.000 0.970 126 V CB 0.329 32.182 31.823 0.050 0.000 1.001 126 V HN 0.671 nan 8.190 nan 0.000 0.476 127 P HA 0.310 nan 4.420 nan 0.000 0.275 127 P C -0.964 176.388 177.300 0.086 0.000 1.228 127 P CA -0.349 62.679 63.100 -0.120 0.000 0.786 127 P CB 0.951 32.438 31.700 -0.355 0.000 0.927 128 L N 4.230 125.510 121.223 0.094 0.000 2.276 128 L HA 0.475 4.819 4.340 0.006 0.000 0.286 128 L C -0.192 176.737 176.870 0.098 0.000 1.024 128 L CA -0.817 54.038 54.840 0.025 0.000 0.826 128 L CB 0.093 42.141 42.059 -0.018 0.000 1.211 128 L HN 0.493 nan 8.230 nan 0.000 0.422 129 Y N 1.269 121.555 120.300 -0.023 0.000 2.597 129 Y HA 0.947 5.500 4.550 0.005 0.000 0.340 129 Y C -0.357 175.559 175.900 0.027 0.000 1.097 129 Y CA -1.043 57.045 58.100 -0.019 0.000 1.037 129 Y CB 1.889 40.379 38.460 0.049 0.000 1.305 129 Y HN 0.425 nan 8.280 nan 0.000 0.463 130 G N 1.036 109.937 108.800 0.168 0.000 2.694 130 G HA2 0.724 4.687 3.960 0.006 0.000 0.290 130 G HA3 0.724 4.687 3.960 0.006 0.000 0.290 130 G C -2.101 173.006 174.900 0.345 0.000 1.386 130 G CA -0.881 44.300 45.100 0.135 0.000 0.872 130 G HN 1.283 nan 8.290 nan 0.000 0.475 131 F N -1.214 118.776 119.950 0.067 0.000 2.703 131 F HA 0.810 5.339 4.527 0.003 0.000 0.308 131 F C -0.701 175.113 175.800 0.025 0.000 1.126 131 F CA -0.963 57.075 58.000 0.062 0.000 0.959 131 F CB 1.407 40.481 39.000 0.123 0.000 1.297 131 F HN 0.684 nan 8.300 nan 0.000 0.441 132 T N 0.261 114.757 114.554 -0.098 0.000 2.864 132 T HA 0.718 5.071 4.350 0.006 0.000 0.289 132 T C -1.216 173.533 174.700 0.082 0.000 1.082 132 T CA -1.140 60.844 62.100 -0.193 0.000 1.009 132 T CB 1.557 70.342 68.868 -0.138 0.000 1.234 132 T HN 0.816 nan 8.240 nan 0.000 0.526 133 S N 1.128 116.860 115.700 0.053 0.000 2.382 133 S HA 0.475 4.949 4.470 0.006 0.000 0.228 133 S C -0.855 173.775 174.600 0.050 0.000 0.996 133 S CA -0.844 57.420 58.200 0.106 0.000 1.094 133 S CB -0.498 62.831 63.200 0.214 0.000 1.209 133 S HN 0.749 nan 8.310 nan 0.000 0.420 134 I N 0.908 121.490 120.570 0.019 0.000 2.910 134 I HA 0.600 4.774 4.170 0.006 0.000 0.310 134 I C 1.405 177.530 176.117 0.014 0.000 1.043 134 I CA -1.125 60.179 61.300 0.006 0.000 1.053 134 I CB 1.568 39.558 38.000 -0.018 0.000 1.242 134 I HN 0.502 nan 8.210 nan 0.000 0.452 135 C N 3.419 122.727 119.300 0.014 0.000 2.481 135 C HA 0.351 4.814 4.460 0.006 0.000 0.275 135 C C 1.718 176.715 174.990 0.012 0.000 1.419 135 C CA 0.586 59.615 59.018 0.018 0.000 1.773 135 C CB -2.147 25.605 27.740 0.021 0.000 1.862 135 C HN 1.267 nan 8.230 nan 0.000 0.530 136 G N 1.013 109.814 108.800 0.002 0.000 2.614 136 G HA2 -0.372 3.591 3.960 0.006 0.000 0.303 136 G HA3 -0.372 3.591 3.960 0.006 0.000 0.303 136 G C 1.131 176.034 174.900 0.005 0.000 1.270 136 G CA 0.763 45.862 45.100 -0.001 0.000 0.988 136 G HN 0.586 nan 8.290 nan 0.000 0.551 137 R N 0.902 121.407 120.500 0.008 0.000 2.057 137 R HA 0.054 4.398 4.340 0.006 0.000 0.224 137 R C 1.444 177.755 176.300 0.018 0.000 1.136 137 R CA 0.875 56.982 56.100 0.012 0.000 0.968 137 R CB -0.223 30.084 30.300 0.011 0.000 0.863 137 R HN 0.606 nan 8.270 nan 0.000 0.433 138 R N 1.737 122.251 120.500 0.024 0.000 2.522 138 R HA 0.027 4.370 4.340 0.006 0.000 0.284 138 R C -1.990 174.326 176.300 0.027 0.000 1.032 138 R CA -0.952 55.166 56.100 0.029 0.000 1.049 138 R CB 0.310 30.634 30.300 0.039 0.000 0.956 138 R HN 0.210 nan 8.270 nan 0.000 0.422 139 P HA 0.203 nan 4.420 nan 0.000 0.211 139 P C -0.948 176.368 177.300 0.026 0.000 1.856 139 P CA 0.048 63.162 63.100 0.023 0.000 0.962 139 P CB 0.671 32.382 31.700 0.019 0.000 1.785 140 E N 0.679 120.898 120.200 0.032 0.000 2.288 140 E HA 0.417 4.771 4.350 0.006 0.000 0.268 140 E C -0.816 175.808 176.600 0.039 0.000 0.885 140 E CA -0.884 55.537 56.400 0.034 0.000 0.767 140 E CB 2.008 31.729 29.700 0.035 0.000 1.220 140 E HN -0.000 nan 8.360 nan 0.000 0.427 141 M N 2.907 122.530 119.600 0.038 0.000 2.094 141 M HA 0.187 4.671 4.480 0.006 0.000 0.348 141 M C -0.231 176.099 176.300 0.050 0.000 1.267 141 M CA 0.266 55.593 55.300 0.045 0.000 1.125 141 M CB -0.169 32.457 32.600 0.044 0.000 1.527 141 M HN 0.501 nan 8.290 nan 0.000 0.447 142 E N 1.395 121.630 120.200 0.059 0.000 2.758 142 E HA 0.145 4.499 4.350 0.006 0.000 0.215 142 E C -0.942 175.704 176.600 0.077 0.000 0.985 142 E CA -0.125 56.311 56.400 0.060 0.000 1.102 142 E CB 0.904 30.639 29.700 0.058 0.000 1.042 142 E HN 0.568 nan 8.360 nan 0.000 0.480 143 D N 0.585 121.037 120.400 0.088 0.000 2.228 143 D HA 0.627 5.271 4.640 0.006 0.000 0.247 143 D C -0.654 175.722 176.300 0.126 0.000 0.995 143 D CA -0.339 53.727 54.000 0.109 0.000 0.903 143 D CB 1.846 42.704 40.800 0.097 0.000 1.205 143 D HN 0.095 nan 8.370 nan 0.000 0.459 144 A N 0.665 123.585 122.820 0.168 0.000 2.539 144 A HA 0.723 5.047 4.320 0.006 0.000 0.296 144 A C -1.411 176.284 177.584 0.185 0.000 1.073 144 A CA -0.579 51.568 52.037 0.183 0.000 0.700 144 A CB 1.475 20.588 19.000 0.187 0.000 1.296 144 A HN 0.300 nan 8.150 nan 0.000 0.405 145 V N 0.608 120.582 119.914 0.100 0.000 2.735 145 V HA 0.736 4.860 4.120 0.006 0.000 0.310 145 V C -0.124 175.930 176.094 -0.066 0.000 1.061 145 V CA -0.477 61.796 62.300 -0.045 0.000 0.913 145 V CB 2.225 33.958 31.823 -0.150 0.000 1.005 145 V HN 0.901 nan 8.190 nan 0.000 0.428 146 S N 1.939 117.614 115.700 -0.043 0.000 2.532 146 S HA 0.735 5.209 4.470 0.006 0.000 0.299 146 S C -0.309 174.204 174.600 -0.145 0.000 1.105 146 S CA -0.631 57.543 58.200 -0.043 0.000 1.018 146 S CB 1.840 65.162 63.200 0.204 0.000 1.021 146 S HN 0.977 nan 8.310 nan 0.000 0.483 147 T N 0.471 114.855 114.554 -0.285 0.000 2.930 147 T HA 0.667 5.021 4.350 0.006 0.000 0.313 147 T C -0.701 173.727 174.700 -0.454 0.000 1.019 147 T CA -0.490 61.339 62.100 -0.451 0.000 1.004 147 T CB -0.222 68.287 68.868 -0.598 0.000 0.987 147 T HN 0.371 nan 8.240 nan 0.000 0.456 148 I N 4.743 125.022 120.570 -0.486 0.000 2.464 148 I HA 0.357 4.531 4.170 0.006 0.000 0.277 148 I C -2.523 173.464 176.117 -0.217 0.000 1.040 148 I CA -2.510 58.602 61.300 -0.315 0.000 1.153 148 I CB 1.803 39.580 38.000 -0.372 0.000 1.274 148 I HN 0.352 nan 8.210 nan 0.000 0.469 149 P HA 0.077 nan 4.420 nan 0.000 0.266 149 P C -0.360 177.060 177.300 0.200 0.000 1.195 149 P CA -0.268 62.897 63.100 0.108 0.000 0.768 149 P CB 0.347 32.107 31.700 0.100 0.000 0.838 150 R N 1.614 122.300 120.500 0.309 0.000 3.301 150 R HA -0.242 4.102 4.340 0.006 0.000 0.249 150 R C 0.831 177.157 176.300 0.044 0.000 0.964 150 R CA 0.603 56.752 56.100 0.082 0.000 0.653 150 R CB -2.872 27.470 30.300 0.070 0.000 1.043 150 R HN 0.586 nan 8.270 nan 0.000 0.454 151 F N -0.697 119.230 119.950 -0.038 0.000 2.236 151 F HA -0.084 4.447 4.527 0.006 0.000 0.302 151 F C 1.331 177.131 175.800 -0.000 0.000 1.073 151 F CA 1.003 58.977 58.000 -0.043 0.000 1.336 151 F CB -0.112 38.844 39.000 -0.073 0.000 1.040 151 F HN 0.144 nan 8.300 nan 0.000 0.507 152 L N 1.316 122.066 121.223 -0.788 0.000 2.777 152 L HA 0.123 4.467 4.340 0.006 0.000 0.244 152 L C -0.180 176.540 176.870 -0.249 0.000 1.235 152 L CA 0.406 54.879 54.840 -0.611 0.000 1.062 152 L CB -0.859 40.865 42.059 -0.558 0.000 1.340 152 L HN 0.371 nan 8.230 nan 0.000 0.439 153 Q N -0.520 119.190 119.800 -0.150 0.000 3.180 153 Q HA 0.154 4.498 4.340 0.006 0.000 0.317 153 Q C 0.246 176.222 176.000 -0.039 0.000 0.824 153 Q CA -0.258 55.501 55.803 -0.074 0.000 0.926 153 Q CB 1.233 29.945 28.738 -0.043 0.000 1.487 153 Q HN 0.367 nan 8.270 nan 0.000 0.389 164 F N 2.737 122.698 119.950 0.018 0.000 2.456 164 F HA 0.419 4.950 4.527 0.006 0.000 0.358 164 F C -0.547 175.270 175.800 0.029 0.000 1.095 164 F CA 0.374 58.386 58.000 0.021 0.000 1.216 164 F CB 1.072 40.082 39.000 0.018 0.000 1.125 164 F HN 0.683 nan 8.300 nan 0.000 0.549 165 D N 7.653 127.647 120.400 -0.676 0.000 2.613 165 D HA 0.308 4.952 4.640 0.006 0.000 0.230 165 D C -2.251 173.697 176.300 -0.586 0.000 1.365 165 D CA -1.668 52.022 54.000 -0.517 0.000 0.976 165 D CB 1.980 42.678 40.800 -0.172 0.000 1.415 165 D HN 0.160 nan 8.370 nan 0.000 0.589 166 P HA -0.092 nan 4.420 nan 0.000 0.221 166 P C 1.140 178.402 177.300 -0.063 0.000 1.145 166 P CA 0.922 63.822 63.100 -0.335 0.000 0.795 166 P CB 0.379 31.952 31.700 -0.211 0.000 0.775 167 Q N -0.446 119.375 119.800 0.036 0.000 2.170 167 Q HA -0.101 4.243 4.340 0.006 0.000 0.203 167 Q C 1.876 177.977 176.000 0.168 0.000 0.976 167 Q CA 1.695 57.687 55.803 0.314 0.000 0.858 167 Q CB -0.412 28.601 28.738 0.458 0.000 0.907 167 Q HN 0.343 nan 8.270 nan 0.000 0.433 168 S N -0.534 115.167 115.700 0.003 0.000 2.660 168 S HA 0.140 4.614 4.470 0.006 0.000 0.223 168 S C 1.673 176.211 174.600 -0.104 0.000 0.963 168 S CA 0.357 58.513 58.200 -0.074 0.000 0.932 168 S CB 0.206 63.356 63.200 -0.083 0.000 0.775 168 S HN 0.333 nan 8.310 nan 0.000 0.531 169 A N 1.158 123.917 122.820 -0.101 0.000 2.172 169 A HA 0.520 4.844 4.320 0.006 0.000 0.216 169 A C 1.346 178.611 177.584 -0.531 0.000 1.154 169 A CA 0.574 52.496 52.037 -0.191 0.000 0.701 169 A CB -0.981 17.974 19.000 -0.076 0.000 0.789 169 A HN 0.864 nan 8.150 nan 0.000 0.465 170 A N 0.469 123.005 122.820 -0.474 0.000 2.524 170 A HA 0.395 4.719 4.320 0.006 0.000 0.250 170 A C -0.323 177.029 177.584 -0.387 0.000 1.078 170 A CA -0.018 51.578 52.037 -0.736 0.000 0.761 170 A CB -0.455 18.110 19.000 -0.726 0.000 1.012 170 A HN 0.663 nan 8.150 nan 0.000 0.500 171 H N 0.578 119.568 119.070 -0.133 0.000 2.457 171 H HA 0.492 5.051 4.556 0.006 0.000 0.335 171 H C -0.962 174.147 175.328 -0.363 0.000 1.115 171 H CA -0.284 55.653 56.048 -0.185 0.000 1.219 171 H CB 1.553 31.219 29.762 -0.159 0.000 1.471 171 H HN 0.670 nan 8.280 nan 0.000 0.491 172 F N 3.841 123.414 119.950 -0.628 0.000 2.427 172 F HA 0.466 4.996 4.527 0.005 0.000 0.346 172 F C -1.582 173.639 175.800 -0.966 0.000 1.120 172 F CA -0.758 56.805 58.000 -0.728 0.000 1.033 172 F CB 0.502 38.980 39.000 -0.871 0.000 1.126 172 F HN 0.383 nan 8.300 nan 0.000 0.462 173 F N 3.785 123.381 119.950 -0.591 0.000 2.547 173 F HA 0.671 5.201 4.527 0.005 0.000 0.316 173 F C 0.222 175.644 175.800 -0.631 0.000 1.121 173 F CA -1.039 56.698 58.000 -0.439 0.000 0.911 173 F CB 2.171 40.988 39.000 -0.305 0.000 1.179 173 F HN 0.615 nan 8.300 nan 0.000 0.443 174 G N 1.556 110.207 108.800 -0.247 0.000 2.617 174 G HA2 0.627 4.591 3.960 0.006 0.000 0.306 174 G HA3 0.627 4.591 3.960 0.006 0.000 0.306 174 G C -2.059 172.483 174.900 -0.596 0.000 1.360 174 G CA -0.827 44.007 45.100 -0.443 0.000 0.983 174 G HN 0.473 nan 8.290 nan 0.000 0.496 175 V N 2.291 121.811 119.914 -0.657 0.000 2.409 175 V HA 0.459 4.583 4.120 0.006 0.000 0.291 175 V C -1.284 174.444 176.094 -0.611 0.000 1.020 175 V CA -0.753 61.261 62.300 -0.476 0.000 0.848 175 V CB 1.001 32.734 31.823 -0.149 0.000 0.990 175 V HN 0.653 nan 8.190 nan 0.000 0.430 176 Y N 2.151 122.489 120.300 0.064 0.000 2.338 176 Y HA 0.513 5.066 4.550 0.005 0.000 0.328 176 Y C -0.083 175.855 175.900 0.064 0.000 0.965 176 Y CA -1.367 56.766 58.100 0.055 0.000 1.208 176 Y CB 1.332 39.807 38.460 0.024 0.000 1.132 176 Y HN 0.619 nan 8.280 nan 0.000 0.469 177 D N 2.945 123.459 120.400 0.189 0.000 2.485 177 D HA 0.295 4.938 4.640 0.006 0.000 0.229 177 D C 0.473 176.866 176.300 0.155 0.000 1.101 177 D CA -0.225 53.870 54.000 0.159 0.000 0.906 177 D CB 0.524 41.418 40.800 0.157 0.000 1.019 177 D HN 0.753 nan 8.370 nan 0.000 0.516 178 G N 2.922 111.779 108.800 0.094 0.000 2.554 178 G HA2 0.327 4.291 3.960 0.006 0.000 0.238 178 G HA3 0.327 4.291 3.960 0.006 0.000 0.238 178 G C -0.095 174.806 174.900 0.002 0.000 1.259 178 G CA -0.298 44.789 45.100 -0.021 0.000 0.843 178 G HN 0.719 nan 8.290 nan 0.000 0.582 179 H N -0.897 118.225 119.070 0.086 0.000 2.895 179 H HA 0.542 5.103 4.556 0.007 0.000 0.373 179 H C 0.769 176.141 175.328 0.073 0.000 1.174 179 H CA -0.643 55.453 56.048 0.081 0.000 1.144 179 H CB 1.365 31.182 29.762 0.092 0.000 1.793 179 H HN 1.358 nan 8.280 nan 0.000 0.551 180 G N 0.133 109.031 108.800 0.163 0.000 2.205 180 G HA2 0.021 3.985 3.960 0.006 0.000 0.261 180 G HA3 0.021 3.985 3.960 0.006 0.000 0.261 180 G C 0.535 175.455 174.900 0.033 0.000 0.980 180 G CA 0.356 45.517 45.100 0.102 0.000 0.632 180 G HN 1.766 nan 8.290 nan 0.000 0.533 181 G N -2.163 106.647 108.800 0.017 0.000 2.356 181 G HA2 0.547 4.511 3.960 0.006 0.000 0.300 181 G HA3 0.547 4.511 3.960 0.006 0.000 0.300 181 G C 0.339 175.234 174.900 -0.008 0.000 1.331 181 G CA 0.756 45.858 45.100 0.003 0.000 0.905 181 G HN 1.668 nan 8.290 nan 0.000 0.587 182 S N -1.267 114.433 115.700 0.001 0.000 2.554 182 S HA 0.167 4.641 4.470 0.006 0.000 0.226 182 S C 1.500 176.102 174.600 0.003 0.000 0.980 182 S CA 0.529 58.734 58.200 0.008 0.000 0.939 182 S CB 0.841 64.056 63.200 0.025 0.000 0.832 182 S HN 0.521 nan 8.310 nan 0.000 0.486 183 Q N 1.360 121.154 119.800 -0.011 0.000 2.124 183 Q HA 0.038 4.382 4.340 0.006 0.000 0.202 183 Q C 1.984 177.983 176.000 -0.002 0.000 0.977 183 Q CA 1.589 57.388 55.803 -0.007 0.000 0.850 183 Q CB -0.419 28.301 28.738 -0.030 0.000 0.901 183 Q HN 0.514 nan 8.270 nan 0.000 0.429 184 V N 0.054 119.947 119.914 -0.035 0.000 2.446 184 V HA -0.101 4.023 4.120 0.006 0.000 0.244 184 V C 2.094 178.173 176.094 -0.026 0.000 1.039 184 V CA 1.341 63.616 62.300 -0.042 0.000 1.045 184 V CB -0.948 30.823 31.823 -0.086 0.000 0.681 184 V HN 0.382 nan 8.190 nan 0.000 0.459 185 A N 0.830 123.640 122.820 -0.018 0.000 1.883 185 A HA -0.266 4.058 4.320 0.006 0.000 0.217 185 A C 2.065 179.641 177.584 -0.012 0.000 1.186 185 A CA 2.315 54.368 52.037 0.027 0.000 0.624 185 A CB -0.743 18.311 19.000 0.089 0.000 0.822 185 A HN 0.573 nan 8.150 nan 0.000 0.444 186 N N -1.593 117.115 118.700 0.014 0.000 2.120 186 N HA -0.163 4.581 4.740 0.006 0.000 0.188 186 N C 1.581 177.072 175.510 -0.032 0.000 1.024 186 N CA 1.658 54.712 53.050 0.008 0.000 0.852 186 N CB -0.636 37.869 38.487 0.029 0.000 1.003 186 N HN 0.651 nan 8.380 nan 0.000 0.424 187 Y N 1.353 121.572 120.300 -0.135 0.000 2.145 187 Y HA -0.222 4.330 4.550 0.004 0.000 0.286 187 Y C 2.506 178.246 175.900 -0.267 0.000 1.145 187 Y CA 1.214 59.216 58.100 -0.164 0.000 1.148 187 Y CB -0.560 37.811 38.460 -0.148 0.000 0.981 187 Y HN 0.059 nan 8.280 nan 0.000 0.507 188 C N 0.308 119.431 119.300 -0.294 0.000 2.401 188 C HA -0.224 4.240 4.460 0.006 0.000 0.276 188 C C 2.820 177.339 174.990 -0.786 0.000 1.233 188 C CA 1.602 60.203 59.018 -0.695 0.000 1.753 188 C CB -1.367 25.666 27.740 -1.179 0.000 2.029 188 C HN 0.565 nan 8.230 nan 0.000 0.478 189 R N 1.329 121.512 120.500 -0.529 0.000 2.091 189 R HA -0.184 4.159 4.340 0.006 0.000 0.238 189 R C 2.164 178.404 176.300 -0.100 0.000 1.136 189 R CA 2.185 58.202 56.100 -0.139 0.000 0.959 189 R CB -0.262 30.053 30.300 0.024 0.000 0.856 189 R HN 0.773 nan 8.270 nan 0.000 0.437 190 E N -0.876 119.180 120.200 -0.239 0.000 2.158 190 E HA -0.164 4.190 4.350 0.006 0.000 0.191 190 E C 1.961 178.282 176.600 -0.464 0.000 0.982 190 E CA 0.738 56.982 56.400 -0.260 0.000 0.823 190 E CB -0.069 29.459 29.700 -0.288 0.000 0.766 190 E HN 0.174 nan 8.360 nan 0.000 0.468 191 R N -0.059 120.066 120.500 -0.625 0.000 2.221 191 R HA 0.173 4.517 4.340 0.006 0.000 0.195 191 R C 2.056 178.048 176.300 -0.513 0.000 0.956 191 R CA 0.393 56.102 56.100 -0.653 0.000 1.064 191 R CB -0.097 29.707 30.300 -0.828 0.000 1.049 191 R HN 0.084 nan 8.270 nan 0.000 0.534 192 M N 1.098 120.460 119.600 -0.396 0.000 2.082 192 M HA -0.210 4.274 4.480 0.006 0.000 0.258 192 M C 1.856 178.014 176.300 -0.236 0.000 1.071 192 M CA 2.134 57.310 55.300 -0.207 0.000 1.103 192 M CB -0.605 31.984 32.600 -0.019 0.000 1.307 192 M HN 0.434 nan 8.290 nan 0.000 0.409 193 H N -0.632 118.074 119.070 -0.605 0.000 2.489 193 H HA -0.096 4.464 4.556 0.005 0.000 0.295 193 H C 1.858 177.019 175.328 -0.277 0.000 1.082 193 H CA 1.726 57.224 56.048 -0.917 0.000 1.295 193 H CB -1.021 27.804 29.762 -1.562 0.000 1.380 193 H HN 0.481 nan 8.280 nan 0.000 0.548 194 L N 0.380 121.203 121.223 -0.668 0.000 2.162 194 L HA 0.077 4.420 4.340 0.006 0.000 0.205 194 L C 3.142 179.904 176.870 -0.181 0.000 1.086 194 L CA 0.704 55.326 54.840 -0.364 0.000 0.778 194 L CB -0.459 41.349 42.059 -0.417 0.000 0.928 194 L HN 0.317 nan 8.230 nan 0.000 0.446 195 A N 0.463 123.175 122.820 -0.180 0.000 1.877 195 A HA -0.228 4.096 4.320 0.006 0.000 0.216 195 A C 2.214 179.790 177.584 -0.014 0.000 1.186 195 A CA 1.673 53.660 52.037 -0.083 0.000 0.620 195 A CB -0.690 18.267 19.000 -0.072 0.000 0.822 195 A HN 0.318 nan 8.150 nan 0.000 0.443 196 L N -0.152 121.096 121.223 0.041 0.000 2.083 196 L HA -0.053 4.291 4.340 0.006 0.000 0.209 196 L C 2.584 179.535 176.870 0.135 0.000 1.083 196 L CA 2.206 57.127 54.840 0.135 0.000 0.752 196 L CB -0.799 41.422 42.059 0.270 0.000 0.899 196 L HN 0.332 nan 8.230 nan 0.000 0.433 197 A N -0.930 122.005 122.820 0.190 0.000 1.972 197 A HA -0.217 4.106 4.320 0.006 0.000 0.219 197 A C 2.181 179.738 177.584 -0.044 0.000 1.169 197 A CA 1.830 53.906 52.037 0.066 0.000 0.635 197 A CB -0.543 18.472 19.000 0.024 0.000 0.810 197 A HN 0.630 nan 8.150 nan 0.000 0.446 198 E N -0.658 119.517 120.200 -0.042 0.000 2.046 198 E HA -0.136 4.218 4.350 0.006 0.000 0.190 198 E C 2.054 178.611 176.600 -0.072 0.000 0.982 198 E CA 0.864 57.229 56.400 -0.059 0.000 0.800 198 E CB -0.101 29.568 29.700 -0.052 0.000 0.756 198 E HN 0.444 nan 8.360 nan 0.000 0.449 199 E N 0.766 120.925 120.200 -0.069 0.000 2.070 199 E HA -0.200 4.154 4.350 0.006 0.000 0.197 199 E C 2.072 178.566 176.600 -0.178 0.000 1.004 199 E CA 0.800 57.142 56.400 -0.097 0.000 0.805 199 E CB -0.182 29.474 29.700 -0.074 0.000 0.744 199 E HN 0.249 nan 8.360 nan 0.000 0.451 200 I N 0.802 121.227 120.570 -0.241 0.000 2.264 200 I HA -0.215 3.959 4.170 0.006 0.000 0.248 200 I C 2.189 178.176 176.117 -0.216 0.000 1.111 200 I CA 1.112 62.195 61.300 -0.360 0.000 1.382 200 I CB -1.340 36.386 38.000 -0.457 0.000 1.060 200 I HN -0.055 nan 8.210 nan 0.000 0.418 201 A N -0.015 122.721 122.820 -0.141 0.000 2.167 201 A HA -0.112 4.212 4.320 0.006 0.000 0.214 201 A C 2.291 179.826 177.584 -0.083 0.000 1.151 201 A CA 0.806 52.786 52.037 -0.095 0.000 0.735 201 A CB -0.258 18.698 19.000 -0.073 0.000 0.802 201 A HN 0.350 nan 8.150 nan 0.000 0.467 202 K N -0.535 119.808 120.400 -0.095 0.000 2.099 202 K HA 0.003 4.327 4.320 0.006 0.000 0.203 202 K C 1.466 178.017 176.600 -0.081 0.000 1.047 202 K CA 0.922 57.164 56.287 -0.075 0.000 0.963 202 K CB 0.026 32.487 32.500 -0.065 0.000 0.759 202 K HN 0.263 nan 8.250 nan 0.000 0.451 203 E N 1.539 121.668 120.200 -0.119 0.000 2.285 203 E HA -0.085 4.268 4.350 0.006 0.000 0.194 203 E C -0.257 176.286 176.600 -0.096 0.000 0.997 203 E CA 0.354 56.685 56.400 -0.116 0.000 0.845 203 E CB -0.151 29.444 29.700 -0.176 0.000 0.782 203 E HN 0.275 nan 8.360 nan 0.000 0.491 204 K N 0.711 121.049 120.400 -0.103 0.000 4.768 204 K HA -0.169 4.154 4.320 0.006 0.000 0.286 204 K C -2.475 174.118 176.600 -0.011 0.000 0.770 204 K CA 0.144 56.394 56.287 -0.061 0.000 0.824 204 K CB -1.729 30.756 32.500 -0.024 0.000 1.900 204 K HN -0.045 nan 8.250 nan 0.000 0.407 205 P HA 0.010 nan 4.420 nan 0.000 0.264 205 P C -0.101 177.393 177.300 0.324 0.000 1.193 205 P CA 0.412 63.595 63.100 0.138 0.000 0.763 205 P CB 0.523 32.259 31.700 0.060 0.000 0.810 206 M N 3.846 123.637 119.600 0.319 0.000 2.149 206 M HA 0.188 4.672 4.480 0.006 0.000 0.342 206 M C 1.282 177.696 176.300 0.190 0.000 1.068 206 M CA -0.549 54.882 55.300 0.219 0.000 0.991 206 M CB 1.313 33.981 32.600 0.114 0.000 1.596 206 M HN 0.324 nan 8.290 nan 0.000 0.439 207 L N 1.288 122.468 121.223 -0.072 0.000 2.189 207 L HA -0.216 4.128 4.340 0.006 0.000 0.214 207 L C 1.949 178.689 176.870 -0.216 0.000 1.097 207 L CA 1.175 55.725 54.840 -0.483 0.000 0.764 207 L CB -0.239 41.493 42.059 -0.545 0.000 0.900 207 L HN 0.799 nan 8.230 nan 0.000 0.436 208 C N -0.275 118.978 119.300 -0.077 0.000 2.491 208 C HA -0.070 4.394 4.460 0.006 0.000 0.277 208 C C 1.812 176.807 174.990 0.009 0.000 1.455 208 C CA 0.184 59.183 59.018 -0.032 0.000 1.758 208 C CB -0.942 26.793 27.740 -0.009 0.000 1.745 208 C HN 0.489 nan 8.230 nan 0.000 0.558 209 D N -0.043 120.386 120.400 0.049 0.000 2.339 209 D HA 0.229 4.873 4.640 0.006 0.000 0.217 209 D C 1.577 177.934 176.300 0.095 0.000 1.050 209 D CA 1.096 55.143 54.000 0.079 0.000 0.856 209 D CB 0.091 40.956 40.800 0.109 0.000 0.922 209 D HN 0.537 nan 8.370 nan 0.000 0.518 210 G N 1.832 110.681 108.800 0.082 0.000 2.531 210 G HA2 -0.342 3.621 3.960 0.006 0.000 0.274 210 G HA3 -0.342 3.621 3.960 0.006 0.000 0.274 210 G C 0.660 175.658 174.900 0.163 0.000 1.159 210 G CA 0.235 45.383 45.100 0.081 0.000 0.969 210 G HN 0.169 nan 8.290 nan 0.000 0.554 211 D N 0.906 121.381 120.400 0.126 0.000 2.265 211 D HA -0.127 4.516 4.640 0.006 0.000 0.208 211 D C 2.658 179.048 176.300 0.150 0.000 0.977 211 D CA 2.360 56.442 54.000 0.138 0.000 0.871 211 D CB -0.391 40.462 40.800 0.089 0.000 0.925 211 D HN 0.751 nan 8.370 nan 0.000 0.485 212 T N -2.621 112.018 114.554 0.142 0.000 3.055 212 T HA -0.145 4.209 4.350 0.006 0.000 0.265 212 T C 1.798 176.597 174.700 0.164 0.000 1.111 212 T CA 0.257 62.427 62.100 0.117 0.000 1.118 212 T CB -0.479 68.437 68.868 0.080 0.000 0.909 212 T HN 0.243 nan 8.240 nan 0.000 0.501 213 W N 1.887 123.212 121.300 0.043 0.000 2.358 213 W HA 0.068 4.732 4.660 0.006 0.000 0.303 213 W C 1.664 178.272 176.519 0.148 0.000 1.208 213 W CA 0.955 58.347 57.345 0.078 0.000 1.274 213 W CB -0.399 29.072 29.460 0.017 0.000 1.138 213 W HN 0.233 nan 8.180 nan 0.000 0.515 214 L N 0.276 121.614 121.223 0.193 0.000 2.046 214 L HA -0.205 4.139 4.340 0.006 0.000 0.208 214 L C 2.320 179.243 176.870 0.089 0.000 1.077 214 L CA 1.831 56.730 54.840 0.100 0.000 0.747 214 L CB -1.028 41.120 42.059 0.148 0.000 0.896 214 L HN -0.081 nan 8.230 nan 0.000 0.432 215 E N 0.114 120.350 120.200 0.059 0.000 2.152 215 E HA -0.142 4.212 4.350 0.006 0.000 0.192 215 E C 2.161 178.746 176.600 -0.026 0.000 0.983 215 E CA 0.819 57.236 56.400 0.028 0.000 0.818 215 E CB 0.102 29.813 29.700 0.018 0.000 0.758 215 E HN 0.276 nan 8.360 nan 0.000 0.467 216 K N -0.797 119.563 120.400 -0.067 0.000 2.026 216 K HA -0.173 4.151 4.320 0.006 0.000 0.208 216 K C 1.836 178.273 176.600 -0.272 0.000 1.048 216 K CA 1.474 57.669 56.287 -0.155 0.000 0.929 216 K CB -0.277 32.129 32.500 -0.157 0.000 0.713 216 K HN 0.196 nan 8.250 nan 0.000 0.439 217 W N 1.610 122.629 121.300 -0.468 0.000 2.338 217 W HA -0.165 4.498 4.660 0.005 0.000 0.304 217 W C 2.148 178.454 176.519 -0.356 0.000 1.212 217 W CA 1.277 58.251 57.345 -0.618 0.000 1.264 217 W CB -0.024 28.611 29.460 -1.375 0.000 1.142 217 W HN 0.037 nan 8.180 nan 0.000 0.512 218 K N 0.196 120.621 120.400 0.041 0.000 2.026 218 K HA -0.219 4.105 4.320 0.006 0.000 0.208 218 K C 1.989 178.632 176.600 0.072 0.000 1.048 218 K CA 1.720 58.079 56.287 0.119 0.000 0.929 218 K CB -0.396 32.187 32.500 0.138 0.000 0.713 218 K HN -0.009 nan 8.250 nan 0.000 0.439 219 K N 0.746 121.148 120.400 0.005 0.000 2.032 219 K HA -0.179 4.145 4.320 0.006 0.000 0.209 219 K C 2.044 178.675 176.600 0.052 0.000 1.048 219 K CA 1.546 57.840 56.287 0.011 0.000 0.927 219 K CB -0.138 32.333 32.500 -0.049 0.000 0.712 219 K HN 0.155 nan 8.250 nan 0.000 0.441 220 A N 1.101 123.883 122.820 -0.063 0.000 1.930 220 A HA -0.060 4.263 4.320 0.006 0.000 0.217 220 A C 2.114 179.712 177.584 0.024 0.000 1.175 220 A CA 1.021 53.004 52.037 -0.090 0.000 0.627 220 A CB -0.491 18.319 19.000 -0.317 0.000 0.815 220 A HN 0.324 nan 8.150 nan 0.000 0.443 221 L N -2.017 119.248 121.223 0.069 0.000 1.989 221 L HA -0.199 4.145 4.340 0.006 0.000 0.211 221 L C 2.441 179.394 176.870 0.137 0.000 1.071 221 L CA 1.947 56.881 54.840 0.156 0.000 0.749 221 L CB -0.605 41.539 42.059 0.142 0.000 0.890 221 L HN 0.508 nan 8.230 nan 0.000 0.431 222 F N 1.106 121.031 119.950 -0.042 0.000 2.063 222 F HA -0.347 4.185 4.527 0.008 0.000 0.298 222 F C 2.481 178.309 175.800 0.046 0.000 1.109 222 F CA 2.017 59.982 58.000 -0.059 0.000 1.212 222 F CB -0.249 38.721 39.000 -0.051 0.000 0.973 222 F HN 0.149 nan 8.300 nan 0.000 0.480 223 N N -0.076 118.739 118.700 0.193 0.000 2.309 223 N HA -0.122 4.622 4.740 0.006 0.000 0.182 223 N C 1.931 177.483 175.510 0.070 0.000 1.018 223 N CA 1.298 54.414 53.050 0.111 0.000 0.876 223 N CB -0.360 38.197 38.487 0.115 0.000 0.972 223 N HN 0.268 nan 8.380 nan 0.000 0.434 224 S N 0.517 116.296 115.700 0.131 0.000 2.368 224 S HA -0.025 4.448 4.470 0.006 0.000 0.224 224 S C 1.613 176.327 174.600 0.190 0.000 1.029 224 S CA 0.654 58.949 58.200 0.158 0.000 0.988 224 S CB -0.278 63.057 63.200 0.225 0.000 0.838 224 S HN 0.215 nan 8.310 nan 0.000 0.462 225 F N 1.520 121.431 119.950 -0.065 0.000 2.069 225 F HA -0.064 4.468 4.527 0.008 0.000 0.298 225 F C 1.990 177.714 175.800 -0.127 0.000 1.113 225 F CA 0.566 58.510 58.000 -0.094 0.000 1.214 225 F CB -1.082 37.830 39.000 -0.147 0.000 0.978 225 F HN 0.116 nan 8.300 nan 0.000 0.474 226 L N -0.418 120.801 121.223 -0.007 0.000 2.042 226 L HA -0.174 4.169 4.340 0.006 0.000 0.210 226 L C 2.559 179.420 176.870 -0.015 0.000 1.076 226 L CA 1.556 56.364 54.840 -0.053 0.000 0.749 226 L CB -0.941 41.059 42.059 -0.099 0.000 0.893 226 L HN 0.033 nan 8.230 nan 0.000 0.432 227 R N -0.461 120.040 120.500 0.002 0.000 2.062 227 R HA -0.117 4.227 4.340 0.006 0.000 0.231 227 R C 2.226 178.523 176.300 -0.004 0.000 1.136 227 R CA 1.592 57.692 56.100 0.000 0.000 0.948 227 R CB -0.300 30.003 30.300 0.004 0.000 0.845 227 R HN 0.211 nan 8.270 nan 0.000 0.430 228 V N 1.575 121.485 119.914 -0.007 0.000 2.332 228 V HA -0.285 3.839 4.120 0.006 0.000 0.248 228 V C 2.058 178.136 176.094 -0.026 0.000 1.055 228 V CA 2.339 64.640 62.300 0.002 0.000 1.038 228 V CB -0.686 31.105 31.823 -0.053 0.000 0.651 228 V HN 0.479 nan 8.190 nan 0.000 0.450 229 D N 0.485 120.862 120.400 -0.038 0.000 2.123 229 D HA -0.202 4.442 4.640 0.006 0.000 0.196 229 D C 2.249 178.519 176.300 -0.049 0.000 0.992 229 D CA 1.698 55.672 54.000 -0.042 0.000 0.833 229 D CB -0.152 40.635 40.800 -0.023 0.000 0.954 229 D HN 0.535 nan 8.370 nan 0.000 0.455 230 S N -0.676 115.002 115.700 -0.037 0.000 2.423 230 S HA -0.136 4.338 4.470 0.006 0.000 0.231 230 S C 1.813 176.377 174.600 -0.061 0.000 1.014 230 S CA 0.847 59.024 58.200 -0.039 0.000 0.965 230 S CB -0.432 62.753 63.200 -0.024 0.000 0.785 230 S HN 0.381 nan 8.310 nan 0.000 0.495 231 E N 1.202 121.362 120.200 -0.068 0.000 2.107 231 E HA -0.044 4.310 4.350 0.006 0.000 0.191 231 E C 1.983 178.439 176.600 -0.240 0.000 0.982 231 E CA 1.262 57.597 56.400 -0.109 0.000 0.809 231 E CB -0.475 29.205 29.700 -0.033 0.000 0.756 231 E HN 0.844 nan 8.360 nan 0.000 0.459 232 I N -0.186 120.229 120.570 -0.258 0.000 2.830 232 I HA -0.119 4.055 4.170 0.006 0.000 0.263 232 I C 1.362 177.356 176.117 -0.205 0.000 1.230 232 I CA 1.206 62.304 61.300 -0.337 0.000 1.480 232 I CB -0.260 37.564 38.000 -0.294 0.000 1.095 232 I HN -0.097 nan 8.210 nan 0.000 0.455 233 E N 0.835 120.955 120.200 -0.133 0.000 2.510 233 E HA -0.032 4.322 4.350 0.006 0.000 0.202 233 E C 0.812 177.358 176.600 -0.090 0.000 1.072 233 E CA 0.691 57.039 56.400 -0.086 0.000 0.883 233 E CB -0.201 29.466 29.700 -0.055 0.000 0.818 233 E HN 0.558 nan 8.360 nan 0.000 0.548 234 S N -0.389 115.236 115.700 -0.126 0.000 3.082 234 S HA 0.157 4.631 4.470 0.006 0.000 0.253 234 S C 0.505 175.018 174.600 -0.144 0.000 0.961 234 S CA -0.300 57.834 58.200 -0.109 0.000 1.129 234 S CB 1.206 64.354 63.200 -0.088 0.000 1.083 234 S HN 0.001 nan 8.310 nan 0.000 0.605 235 V N 0.027 119.823 119.914 -0.196 0.000 3.305 235 V HA 0.593 4.717 4.120 0.006 0.000 0.247 235 V C 0.433 176.420 176.094 -0.179 0.000 1.426 235 V CA 0.876 63.028 62.300 -0.247 0.000 1.162 235 V CB 1.065 32.568 31.823 -0.533 0.000 0.961 235 V HN 0.412 nan 8.190 nan 0.000 0.449 236 A N 0.349 123.075 122.820 -0.156 0.000 2.527 236 A HA 0.899 5.223 4.320 0.006 0.000 0.293 236 A C -2.998 174.539 177.584 -0.079 0.000 1.117 236 A CA -1.459 50.514 52.037 -0.107 0.000 0.723 236 A CB 1.051 19.984 19.000 -0.111 0.000 1.313 236 A HN 0.127 nan 8.150 nan 0.000 0.411 237 P HA 0.185 nan 4.420 nan 0.000 0.270 237 P C 0.492 177.767 177.300 -0.042 0.000 1.223 237 P CA -0.061 63.006 63.100 -0.055 0.000 0.785 237 P CB 0.538 32.202 31.700 -0.059 0.000 0.923 238 E N 0.188 120.362 120.200 -0.044 0.000 2.171 238 E HA -0.203 4.150 4.350 0.006 0.000 0.197 238 E C 0.985 177.612 176.600 0.045 0.000 0.997 238 E CA 1.808 58.209 56.400 0.002 0.000 0.810 238 E CB -0.130 29.539 29.700 -0.052 0.000 0.738 238 E HN 0.624 nan 8.360 nan 0.000 0.467 239 T N -2.623 111.869 114.554 -0.103 0.000 3.145 239 T HA 0.241 4.595 4.350 0.006 0.000 0.255 239 T C 0.170 174.917 174.700 0.077 0.000 1.039 239 T CA -0.444 61.566 62.100 -0.149 0.000 0.928 239 T CB 0.424 69.088 68.868 -0.341 0.000 1.029 239 T HN -0.179 nan 8.240 nan 0.000 0.554 240 V N 1.069 121.018 119.914 0.059 0.000 2.483 240 V HA 0.843 4.967 4.120 0.006 0.000 0.295 240 V C 0.697 176.777 176.094 -0.024 0.000 1.035 240 V CA -0.392 61.912 62.300 0.006 0.000 0.896 240 V CB 1.311 33.111 31.823 -0.039 0.000 0.986 240 V HN 0.629 nan 8.190 nan 0.000 0.447 241 G N 2.130 110.784 108.800 -0.243 0.000 2.921 241 G HA2 0.736 4.699 3.960 0.006 0.000 0.291 241 G HA3 0.736 4.699 3.960 0.006 0.000 0.291 241 G C -1.237 173.280 174.900 -0.638 0.000 1.370 241 G CA -0.485 44.427 45.100 -0.312 0.000 0.847 241 G HN 0.775 nan 8.290 nan 0.000 0.532 242 S N -1.364 114.176 115.700 -0.267 0.000 2.537 242 S HA 0.640 5.114 4.470 0.006 0.000 0.271 242 S C 0.065 174.773 174.600 0.179 0.000 1.148 242 S CA 0.114 58.270 58.200 -0.074 0.000 0.868 242 S CB 1.176 64.375 63.200 -0.003 0.000 1.115 242 S HN 1.448 nan 8.310 nan 0.000 0.461 243 T N 0.658 115.365 114.554 0.256 0.000 2.726 243 T HA 0.674 5.028 4.350 0.006 0.000 0.294 243 T C 0.080 174.934 174.700 0.258 0.000 1.013 243 T CA -0.347 61.909 62.100 0.260 0.000 0.996 243 T CB 1.202 70.213 68.868 0.238 0.000 1.016 243 T HN 0.815 nan 8.240 nan 0.000 0.529 244 S N 0.027 115.895 115.700 0.279 0.000 2.652 244 S HA 0.471 4.944 4.470 0.006 0.000 0.273 244 S C -1.544 173.241 174.600 0.308 0.000 1.172 244 S CA -0.788 57.584 58.200 0.287 0.000 1.009 244 S CB 1.177 64.477 63.200 0.165 0.000 1.094 244 S HN 1.069 nan 8.310 nan 0.000 0.471 245 V N 6.250 126.234 119.914 0.116 0.000 2.444 245 V HA 0.831 4.955 4.120 0.006 0.000 0.294 245 V C -1.059 175.043 176.094 0.014 0.000 1.022 245 V CA -0.202 62.173 62.300 0.125 0.000 0.850 245 V CB 1.543 33.411 31.823 0.075 0.000 0.992 245 V HN 0.757 nan 8.190 nan 0.000 0.426 246 V N 6.283 126.257 119.914 0.100 0.000 2.604 246 V HA 0.902 5.026 4.120 0.006 0.000 0.305 246 V C 0.179 176.217 176.094 -0.094 0.000 1.043 246 V CA -0.085 62.158 62.300 -0.094 0.000 0.888 246 V CB 1.813 33.675 31.823 0.066 0.000 0.995 246 V HN 1.124 nan 8.190 nan 0.000 0.429 247 A N 4.372 127.083 122.820 -0.181 0.000 2.356 247 A HA 0.853 5.176 4.320 0.006 0.000 0.310 247 A C -1.052 176.495 177.584 -0.061 0.000 1.075 247 A CA -0.526 51.498 52.037 -0.022 0.000 0.746 247 A CB 1.704 20.730 19.000 0.044 0.000 1.221 247 A HN 0.640 nan 8.150 nan 0.000 0.443 248 V N 3.050 123.001 119.914 0.061 0.000 2.370 248 V HA 0.432 4.555 4.120 0.006 0.000 0.283 248 V C -0.341 175.843 176.094 0.151 0.000 1.023 248 V CA -0.456 61.867 62.300 0.037 0.000 0.857 248 V CB 1.387 33.249 31.823 0.066 0.000 0.985 248 V HN 0.628 nan 8.190 nan 0.000 0.443 249 V N 6.085 126.039 119.914 0.068 0.000 2.384 249 V HA 0.541 4.665 4.120 0.006 0.000 0.287 249 V C -0.500 175.560 176.094 -0.057 0.000 1.020 249 V CA -0.368 62.033 62.300 0.168 0.000 0.850 249 V CB 1.346 33.372 31.823 0.339 0.000 0.987 249 V HN 0.647 nan 8.190 nan 0.000 0.436 250 F N 5.258 125.310 119.950 0.170 0.000 2.572 250 F HA 0.529 5.061 4.527 0.007 0.000 0.342 250 F C -1.325 174.550 175.800 0.126 0.000 1.064 250 F CA -1.956 56.117 58.000 0.122 0.000 1.008 250 F CB 1.550 40.683 39.000 0.223 0.000 1.303 250 F HN 0.308 nan 8.300 nan 0.000 0.492 251 P HA -0.090 nan 4.420 nan 0.000 0.222 251 P C 0.706 178.107 177.300 0.168 0.000 1.147 251 P CA 1.435 64.655 63.100 0.199 0.000 0.790 251 P CB 0.064 31.853 31.700 0.148 0.000 0.780 252 S N -3.893 111.939 115.700 0.221 0.000 2.526 252 S HA 0.170 4.644 4.470 0.006 0.000 0.220 252 S C 0.259 174.768 174.600 -0.151 0.000 1.017 252 S CA -0.260 57.976 58.200 0.061 0.000 0.930 252 S CB -0.352 62.906 63.200 0.096 0.000 0.856 252 S HN 0.141 nan 8.310 nan 0.000 0.497 253 H N -0.412 118.753 119.070 0.158 0.000 3.046 253 H HA 0.622 5.182 4.556 0.006 0.000 0.363 253 H C -1.462 173.970 175.328 0.173 0.000 1.203 253 H CA -0.597 55.503 56.048 0.087 0.000 1.169 253 H CB 1.444 31.242 29.762 0.060 0.000 1.851 253 H HN 0.114 nan 8.280 nan 0.000 0.546 254 I N 2.671 123.316 120.570 0.126 0.000 2.436 254 I HA 0.296 4.470 4.170 0.006 0.000 0.289 254 I C -0.967 175.136 176.117 -0.022 0.000 1.010 254 I CA -0.505 60.880 61.300 0.142 0.000 1.098 254 I CB 1.108 39.149 38.000 0.069 0.000 1.266 254 I HN 0.293 nan 8.210 nan 0.000 0.434 255 F N 5.269 125.302 119.950 0.139 0.000 2.450 255 F HA 0.618 5.149 4.527 0.006 0.000 0.332 255 F C 0.014 175.850 175.800 0.061 0.000 1.093 255 F CA -0.774 57.283 58.000 0.095 0.000 1.003 255 F CB 1.870 40.939 39.000 0.115 0.000 1.151 255 F HN -0.024 nan 8.300 nan 0.000 0.474 256 V N 2.288 122.316 119.914 0.191 0.000 2.577 256 V HA 0.787 4.911 4.120 0.006 0.000 0.303 256 V C -0.699 175.446 176.094 0.086 0.000 1.042 256 V CA -0.914 61.451 62.300 0.108 0.000 0.872 256 V CB 1.648 33.496 31.823 0.043 0.000 0.998 256 V HN 0.889 nan 8.190 nan 0.000 0.423 257 A N 4.290 127.143 122.820 0.054 0.000 2.318 257 A HA 0.779 5.103 4.320 0.006 0.000 0.317 257 A C -0.521 177.040 177.584 -0.038 0.000 1.159 257 A CA -0.619 51.363 52.037 -0.093 0.000 0.799 257 A CB 0.924 19.752 19.000 -0.286 0.000 1.194 257 A HN 0.796 nan 8.150 nan 0.000 0.479 258 N N 1.362 120.039 118.700 -0.039 0.000 2.352 258 N HA 0.398 5.142 4.740 0.006 0.000 0.291 258 N C -1.914 173.747 175.510 0.252 0.000 1.040 258 N CA -0.231 52.896 53.050 0.128 0.000 0.864 258 N CB 1.923 40.447 38.487 0.061 0.000 1.440 258 N HN 0.623 nan 8.380 nan 0.000 0.483 259 C N 4.075 123.617 119.300 0.402 0.000 2.455 259 C HA 0.840 5.304 4.460 0.006 0.000 0.321 259 C C 0.627 175.861 174.990 0.407 0.000 1.102 259 C CA 0.885 60.165 59.018 0.437 0.000 1.413 259 C CB -0.926 27.127 27.740 0.522 0.000 1.952 259 C HN 1.030 nan 8.230 nan 0.000 0.428 260 G N 5.565 114.671 108.800 0.510 0.000 2.295 260 G HA2 0.020 3.983 3.960 0.006 0.000 0.195 260 G HA3 0.020 3.983 3.960 0.006 0.000 0.195 260 G C -0.374 174.634 174.900 0.178 0.000 1.269 260 G CA 0.376 45.661 45.100 0.309 0.000 1.170 260 G HN 0.806 nan 8.290 nan 0.000 0.511 261 D N -0.099 120.389 120.400 0.147 0.000 2.538 261 D HA 0.448 5.092 4.640 0.006 0.000 0.231 261 D C 0.842 177.229 176.300 0.145 0.000 1.229 261 D CA 0.461 54.520 54.000 0.097 0.000 0.828 261 D CB 0.324 41.182 40.800 0.097 0.000 1.035 261 D HN 0.442 nan 8.370 nan 0.000 0.495 262 S N 0.298 116.095 115.700 0.163 0.000 2.632 262 S HA 0.501 4.975 4.470 0.006 0.000 0.267 262 S C 0.041 174.716 174.600 0.125 0.000 1.276 262 S CA -0.660 57.671 58.200 0.219 0.000 0.998 262 S CB 1.546 64.853 63.200 0.178 0.000 0.953 262 S HN 0.320 nan 8.310 nan 0.000 0.547 263 R N -0.152 120.452 120.500 0.173 0.000 2.668 263 R HA 0.614 4.958 4.340 0.006 0.000 0.272 263 R C -1.833 174.448 176.300 -0.032 0.000 1.019 263 R CA -0.605 55.399 56.100 -0.161 0.000 0.894 263 R CB 1.386 31.190 30.300 -0.826 0.000 1.228 263 R HN 0.700 nan 8.270 nan 0.000 0.460 264 A N 3.157 125.915 122.820 -0.103 0.000 2.304 264 A HA 0.611 4.934 4.320 0.006 0.000 0.323 264 A C -0.672 176.841 177.584 -0.119 0.000 1.195 264 A CA -0.584 51.430 52.037 -0.038 0.000 0.826 264 A CB 1.217 20.202 19.000 -0.024 0.000 1.184 264 A HN 0.570 nan 8.150 nan 0.000 0.496 265 V N 1.354 121.235 119.914 -0.055 0.000 2.823 265 V HA 0.779 4.903 4.120 0.006 0.000 0.312 265 V C -0.714 175.369 176.094 -0.019 0.000 1.072 265 V CA -0.932 61.318 62.300 -0.084 0.000 0.937 265 V CB 1.729 33.473 31.823 -0.131 0.000 1.013 265 V HN 0.897 nan 8.190 nan 0.000 0.430 266 L N 4.170 125.373 121.223 -0.033 0.000 2.322 266 L HA 0.615 4.959 4.340 0.006 0.000 0.281 266 L C -0.653 176.210 176.870 -0.012 0.000 1.014 266 L CA -0.367 54.461 54.840 -0.020 0.000 0.815 266 L CB 1.463 43.505 42.059 -0.029 0.000 1.247 266 L HN 1.090 nan 8.230 nan 0.000 0.421 267 C N 6.895 126.194 119.300 -0.002 0.000 2.255 267 C HA 0.531 4.995 4.460 0.006 0.000 0.326 267 C C 0.248 175.234 174.990 -0.005 0.000 1.258 267 C CA -0.632 58.386 59.018 0.000 0.000 1.676 267 C CB -0.303 27.442 27.740 0.010 0.000 2.314 267 C HN 0.898 nan 8.230 nan 0.000 0.509 268 R N 5.139 125.633 120.500 -0.009 0.000 2.358 268 R HA 0.552 4.895 4.340 0.006 0.000 0.309 268 R C 0.306 176.601 176.300 -0.008 0.000 1.026 268 R CA -0.371 55.724 56.100 -0.009 0.000 0.909 268 R CB 0.567 30.858 30.300 -0.014 0.000 1.153 268 R HN 0.787 nan 8.270 nan 0.000 0.515 269 G N 3.324 112.121 108.800 -0.005 0.000 2.341 269 G HA2 -0.166 3.798 3.960 0.006 0.000 0.231 269 G HA3 -0.166 3.798 3.960 0.006 0.000 0.231 269 G C 0.657 175.554 174.900 -0.006 0.000 1.206 269 G CA -0.517 44.581 45.100 -0.004 0.000 0.865 269 G HN 0.774 nan 8.290 nan 0.000 0.515 270 K N 1.188 121.585 120.400 -0.005 0.000 2.487 270 K HA 0.023 4.347 4.320 0.006 0.000 0.192 270 K C 0.990 177.589 176.600 -0.003 0.000 1.027 270 K CA 0.205 56.489 56.287 -0.004 0.000 1.054 270 K CB -0.176 32.322 32.500 -0.004 0.000 0.824 270 K HN 0.362 nan 8.250 nan 0.000 0.510 271 T N 0.668 115.219 114.554 -0.006 0.000 2.943 271 T HA 0.551 4.905 4.350 0.006 0.000 0.284 271 T C -1.004 173.691 174.700 -0.008 0.000 1.015 271 T CA -0.703 61.393 62.100 -0.008 0.000 1.042 271 T CB 1.163 70.023 68.868 -0.012 0.000 1.055 271 T HN 0.272 nan 8.240 nan 0.000 0.500 272 A N 4.010 126.825 122.820 -0.010 0.000 2.289 272 A HA 0.678 5.002 4.320 0.006 0.000 0.298 272 A C -0.613 176.950 177.584 -0.036 0.000 1.208 272 A CA -0.512 51.515 52.037 -0.016 0.000 0.845 272 A CB -0.066 18.929 19.000 -0.008 0.000 1.125 272 A HN 0.807 nan 8.150 nan 0.000 0.517 273 L N 4.922 126.119 121.223 -0.043 0.000 2.318 273 L HA 0.353 4.697 4.340 0.006 0.000 0.277 273 L C -2.416 174.405 176.870 -0.081 0.000 1.008 273 L CA -2.011 52.795 54.840 -0.056 0.000 0.846 273 L CB 2.145 44.177 42.059 -0.045 0.000 1.220 273 L HN 0.454 nan 8.230 nan 0.000 0.423 274 P HA 0.114 nan 4.420 nan 0.000 0.271 274 P C 0.331 177.560 177.300 -0.117 0.000 1.220 274 P CA -0.081 62.926 63.100 -0.155 0.000 0.768 274 P CB 0.880 32.472 31.700 -0.179 0.000 0.848 275 L N 1.074 122.228 121.223 -0.115 0.000 2.640 275 L HA 0.171 4.515 4.340 0.006 0.000 0.230 275 L C 0.718 177.539 176.870 -0.082 0.000 1.123 275 L CA 0.303 55.095 54.840 -0.079 0.000 0.900 275 L CB 0.041 42.067 42.059 -0.055 0.000 1.146 275 L HN 0.452 nan 8.230 nan 0.000 0.484 276 S N -1.241 114.384 115.700 -0.126 0.000 2.579 276 S HA 0.677 5.151 4.470 0.006 0.000 0.272 276 S C -0.887 173.602 174.600 -0.185 0.000 1.141 276 S CA -0.696 57.423 58.200 -0.135 0.000 0.843 276 S CB 2.648 65.773 63.200 -0.124 0.000 1.122 276 S HN -0.205 nan 8.310 nan 0.000 0.468 277 V N 2.215 122.005 119.914 -0.207 0.000 2.487 277 V HA 0.398 4.521 4.120 0.006 0.000 0.298 277 V C -0.882 175.001 176.094 -0.352 0.000 1.028 277 V CA -0.759 61.407 62.300 -0.224 0.000 0.860 277 V CB 1.560 33.297 31.823 -0.144 0.000 0.991 277 V HN 0.971 nan 8.190 nan 0.000 0.427 278 D N 2.370 122.608 120.400 -0.270 0.000 2.525 278 D HA 0.058 4.702 4.640 0.006 0.000 0.235 278 D C 0.117 176.269 176.300 -0.248 0.000 1.137 278 D CA 0.603 54.458 54.000 -0.242 0.000 0.868 278 D CB 0.196 40.931 40.800 -0.110 0.000 1.180 278 D HN 0.599 nan 8.370 nan 0.000 0.465 279 H N 1.976 121.058 119.070 0.020 0.000 2.914 279 H HA 0.252 4.812 4.556 0.006 0.000 0.264 279 H C 0.027 175.366 175.328 0.018 0.000 1.433 279 H CA -0.244 55.816 56.048 0.021 0.000 1.342 279 H CB 0.340 30.123 29.762 0.036 0.000 1.582 279 H HN -0.028 nan 8.280 nan 0.000 0.525 280 K N 2.984 123.442 120.400 0.097 0.000 2.259 280 K HA 0.197 4.520 4.320 0.006 0.000 0.249 280 K C -1.901 174.727 176.600 0.047 0.000 0.942 280 K CA -2.179 54.144 56.287 0.060 0.000 0.816 280 K CB 2.002 34.524 32.500 0.037 0.000 1.155 280 K HN 0.209 nan 8.250 nan 0.000 0.428 281 P HA -0.146 nan 4.420 nan 0.000 0.226 281 P C 0.421 177.723 177.300 0.004 0.000 1.153 281 P CA 0.993 64.097 63.100 0.006 0.000 0.777 281 P CB 0.310 32.003 31.700 -0.011 0.000 0.794 282 D N -0.087 120.321 120.400 0.013 0.000 2.178 282 D HA -0.116 4.528 4.640 0.006 0.000 0.201 282 D C 1.012 177.318 176.300 0.010 0.000 0.980 282 D CA 0.415 54.423 54.000 0.012 0.000 0.842 282 D CB -0.230 40.580 40.800 0.017 0.000 0.948 282 D HN 0.106 nan 8.370 nan 0.000 0.472 283 R N 0.892 121.402 120.500 0.016 0.000 2.489 283 R HA -0.034 4.310 4.340 0.006 0.000 0.287 283 R C 1.075 177.383 176.300 0.013 0.000 1.053 283 R CA -0.035 56.074 56.100 0.016 0.000 1.036 283 R CB 0.770 31.087 30.300 0.027 0.000 0.966 283 R HN -0.208 nan 8.270 nan 0.000 0.432 284 E N 2.488 122.693 120.200 0.007 0.000 2.106 284 E HA -0.203 4.151 4.350 0.006 0.000 0.192 284 E C 0.993 177.595 176.600 0.004 0.000 0.984 284 E CA 2.143 58.545 56.400 0.003 0.000 0.806 284 E CB 0.089 29.789 29.700 0.000 0.000 0.750 284 E HN 0.814 nan 8.360 nan 0.000 0.458 285 D N 0.102 120.508 120.400 0.011 0.000 2.144 285 D HA -0.185 4.458 4.640 0.006 0.000 0.200 285 D C 1.441 177.748 176.300 0.013 0.000 0.978 285 D CA 0.858 54.866 54.000 0.012 0.000 0.833 285 D CB -0.422 40.388 40.800 0.018 0.000 0.961 285 D HN 0.160 nan 8.370 nan 0.000 0.470 286 E N 1.013 121.227 120.200 0.023 0.000 2.077 286 E HA -0.075 4.279 4.350 0.006 0.000 0.193 286 E C 2.264 178.860 176.600 -0.007 0.000 0.989 286 E CA 1.221 57.632 56.400 0.018 0.000 0.800 286 E CB -0.462 29.266 29.700 0.048 0.000 0.746 286 E HN 0.443 nan 8.360 nan 0.000 0.452 287 A N 1.473 124.287 122.820 -0.009 0.000 1.908 287 A HA -0.122 4.202 4.320 0.006 0.000 0.218 287 A C 2.412 179.978 177.584 -0.030 0.000 1.181 287 A CA 2.196 54.218 52.037 -0.026 0.000 0.627 287 A CB -0.555 18.433 19.000 -0.020 0.000 0.818 287 A HN 0.272 nan 8.150 nan 0.000 0.445 288 A N -0.567 122.243 122.820 -0.018 0.000 1.898 288 A HA -0.119 4.205 4.320 0.006 0.000 0.216 288 A C 2.249 179.822 177.584 -0.019 0.000 1.181 288 A CA 1.564 53.590 52.037 -0.017 0.000 0.620 288 A CB -0.509 18.485 19.000 -0.009 0.000 0.819 288 A HN 0.539 nan 8.150 nan 0.000 0.442 289 R N -0.226 120.265 120.500 -0.015 0.000 2.083 289 R HA -0.146 4.198 4.340 0.006 0.000 0.237 289 R C 1.962 178.247 176.300 -0.026 0.000 1.137 289 R CA 2.019 58.110 56.100 -0.015 0.000 0.951 289 R CB -0.451 29.843 30.300 -0.011 0.000 0.851 289 R HN 0.547 nan 8.270 nan 0.000 0.434 290 I N 0.915 121.461 120.570 -0.040 0.000 2.179 290 I HA -0.265 3.909 4.170 0.006 0.000 0.242 290 I C 2.198 178.272 176.117 -0.072 0.000 1.088 290 I CA 1.542 62.803 61.300 -0.064 0.000 1.357 290 I CB -0.299 37.640 38.000 -0.101 0.000 1.051 290 I HN 0.286 nan 8.210 nan 0.000 0.409 291 E N 0.837 120.997 120.200 -0.068 0.000 2.153 291 E HA -0.213 4.141 4.350 0.006 0.000 0.194 291 E C 2.297 178.878 176.600 -0.032 0.000 0.988 291 E CA 1.269 57.634 56.400 -0.059 0.000 0.811 291 E CB -0.179 29.492 29.700 -0.048 0.000 0.746 291 E HN 0.551 nan 8.360 nan 0.000 0.466 292 A N 1.328 124.134 122.820 -0.023 0.000 1.968 292 A HA 0.052 4.376 4.320 0.006 0.000 0.217 292 A C 2.262 179.844 177.584 -0.004 0.000 1.169 292 A CA 1.274 53.304 52.037 -0.011 0.000 0.638 292 A CB -0.167 18.828 19.000 -0.008 0.000 0.812 292 A HN 0.242 nan 8.150 nan 0.000 0.446 293 A N -2.084 120.732 122.820 -0.006 0.000 2.251 293 A HA 0.436 4.759 4.320 0.006 0.000 0.209 293 A C 1.642 179.238 177.584 0.019 0.000 1.187 293 A CA 1.230 53.271 52.037 0.006 0.000 0.823 293 A CB -0.592 18.411 19.000 0.006 0.000 0.846 293 A HN 1.720 nan 8.150 nan 0.000 0.486 294 G N -2.359 106.449 108.800 0.013 0.000 2.231 294 G HA2 -0.001 3.962 3.960 0.006 0.000 0.206 294 G HA3 -0.001 3.962 3.960 0.006 0.000 0.206 294 G C 0.753 175.684 174.900 0.053 0.000 0.996 294 G CA 0.108 45.230 45.100 0.036 0.000 0.645 294 G HN 1.240 nan 8.290 nan 0.000 0.498 295 G N -0.414 108.381 108.800 -0.008 0.000 2.525 295 G HA2 0.656 4.620 3.960 0.006 0.000 0.287 295 G HA3 0.656 4.620 3.960 0.006 0.000 0.287 295 G C -0.369 174.303 174.900 -0.380 0.000 1.350 295 G CA -0.065 44.906 45.100 -0.215 0.000 1.039 295 G HN 0.438 nan 8.290 nan 0.000 0.513 296 K N -2.028 117.919 120.400 -0.755 0.000 2.532 296 K HA 0.591 4.915 4.320 0.006 0.000 0.265 296 K C -1.294 175.040 176.600 -0.444 0.000 0.948 296 K CA -0.486 55.534 56.287 -0.444 0.000 0.842 296 K CB 2.847 35.160 32.500 -0.312 0.000 1.392 296 K HN 0.283 nan 8.250 nan 0.000 0.436 297 V N 3.589 123.369 119.914 -0.223 0.000 2.540 297 V HA 0.616 4.740 4.120 0.006 0.000 0.302 297 V C -0.561 175.495 176.094 -0.063 0.000 1.035 297 V CA -0.729 61.486 62.300 -0.142 0.000 0.873 297 V CB 1.190 32.960 31.823 -0.088 0.000 0.992 297 V HN 0.698 nan 8.190 nan 0.000 0.428 298 I N 1.393 121.956 120.570 -0.011 0.000 2.934 298 I HA 0.729 4.903 4.170 0.006 0.000 0.306 298 I C -0.725 175.466 176.117 0.123 0.000 1.110 298 I CA -1.232 60.108 61.300 0.066 0.000 1.019 298 I CB 2.084 40.149 38.000 0.109 0.000 1.227 298 I HN 0.434 nan 8.210 nan 0.000 0.434 299 Q N 3.780 123.666 119.800 0.144 0.000 2.337 299 Q HA 0.272 4.616 4.340 0.006 0.000 0.255 299 Q C -1.760 174.386 176.000 0.243 0.000 0.997 299 Q CA 0.057 55.942 55.803 0.138 0.000 0.925 299 Q CB 0.753 29.535 28.738 0.072 0.000 1.212 299 Q HN 0.727 nan 8.270 nan 0.000 0.436 300 W N 6.164 127.473 121.300 0.015 0.000 2.362 300 W HA 0.228 4.891 4.660 0.005 0.000 0.286 300 W C -0.888 175.645 176.519 0.023 0.000 1.036 300 W CA -0.565 56.793 57.345 0.022 0.000 1.236 300 W CB 0.472 29.951 29.460 0.030 0.000 1.142 300 W HN 0.771 nan 8.180 nan 0.000 0.317 301 N N 2.929 121.647 118.700 0.029 0.000 2.708 301 N HA -0.130 4.613 4.740 0.006 0.000 0.255 301 N C 0.017 175.583 175.510 0.093 0.000 1.046 301 N CA 2.579 55.660 53.050 0.053 0.000 0.715 301 N CB -1.079 37.463 38.487 0.093 0.000 0.895 301 N HN 0.959 nan 8.380 nan 0.000 0.545 302 G N -1.570 107.273 108.800 0.072 0.000 2.662 302 G HA2 0.333 4.297 3.960 0.006 0.000 0.686 302 G HA3 0.333 4.297 3.960 0.006 0.000 0.686 302 G C -0.146 174.808 174.900 0.091 0.000 1.271 302 G CA 0.011 45.153 45.100 0.071 0.000 0.816 302 G HN 1.136 nan 8.290 nan 0.000 0.608 303 A N 1.114 123.972 122.820 0.064 0.000 2.484 303 A HA 0.664 4.988 4.320 0.006 0.000 0.268 303 A C 0.902 178.518 177.584 0.053 0.000 1.114 303 A CA 0.713 52.784 52.037 0.056 0.000 0.780 303 A CB 0.090 19.109 19.000 0.032 0.000 1.061 303 A HN 0.812 nan 8.150 nan 0.000 0.505 304 R N 1.609 122.144 120.500 0.059 0.000 2.744 304 R HA 0.480 4.824 4.340 0.006 0.000 0.279 304 R C -1.246 175.051 176.300 -0.005 0.000 0.977 304 R CA -0.920 55.205 56.100 0.042 0.000 0.906 304 R CB 2.276 32.626 30.300 0.082 0.000 1.197 304 R HN 0.456 nan 8.270 nan 0.000 0.463 305 V N 4.586 124.486 119.914 -0.023 0.000 2.439 305 V HA 0.060 4.184 4.120 0.006 0.000 0.271 305 V C 0.188 176.292 176.094 0.017 0.000 1.040 305 V CA 0.468 62.708 62.300 -0.100 0.000 1.002 305 V CB -0.504 31.281 31.823 -0.064 0.000 1.000 305 V HN 0.785 nan 8.190 nan 0.000 0.477 306 F N 3.522 123.442 119.950 -0.049 0.000 3.034 306 F HA -0.246 4.285 4.527 0.006 0.000 0.286 306 F C 1.690 177.419 175.800 -0.118 0.000 0.804 306 F CA 1.212 59.170 58.000 -0.070 0.000 1.161 306 F CB -1.830 37.129 39.000 -0.068 0.000 1.317 306 F HN 0.855 nan 8.300 nan 0.000 0.453 307 G N -1.863 106.943 108.800 0.011 0.000 2.205 307 G HA2 -0.341 3.623 3.960 0.006 0.000 0.261 307 G HA3 -0.341 3.623 3.960 0.006 0.000 0.261 307 G C 0.786 175.642 174.900 -0.074 0.000 0.980 307 G CA 0.374 45.411 45.100 -0.106 0.000 0.632 307 G HN 0.614 nan 8.290 nan 0.000 0.533 308 V N -0.352 119.576 119.914 0.024 0.000 2.391 308 V HA 0.470 4.594 4.120 0.006 0.000 0.237 308 V C 1.233 177.371 176.094 0.074 0.000 1.046 308 V CA 1.531 63.867 62.300 0.060 0.000 1.053 308 V CB -0.030 31.869 31.823 0.126 0.000 0.704 308 V HN 0.294 nan 8.190 nan 0.000 0.475 309 L N 0.073 121.331 121.223 0.059 0.000 2.307 309 L HA 0.677 5.021 4.340 0.006 0.000 0.284 309 L C 0.808 177.676 176.870 -0.004 0.000 1.023 309 L CA -0.011 54.837 54.840 0.013 0.000 0.810 309 L CB 1.505 43.556 42.059 -0.014 0.000 1.231 309 L HN 0.138 nan 8.230 nan 0.000 0.423 310 A N 6.552 129.362 122.820 -0.017 0.000 2.291 310 A HA 0.307 4.631 4.320 0.006 0.000 0.220 310 A C 0.276 177.859 177.584 -0.003 0.000 1.262 310 A CA 0.296 52.335 52.037 0.004 0.000 0.867 310 A CB -0.800 18.212 19.000 0.020 0.000 0.888 310 A HN 0.718 nan 8.150 nan 0.000 0.487 311 M N -3.326 116.262 119.600 -0.021 0.000 2.569 311 M HA 0.493 4.977 4.480 0.006 0.000 0.279 311 M C -0.007 176.302 176.300 0.015 0.000 1.253 311 M CA -0.047 55.261 55.300 0.014 0.000 0.867 311 M CB 1.827 34.441 32.600 0.024 0.000 1.727 311 M HN 0.080 nan 8.290 nan 0.000 0.467 312 S N -0.175 115.554 115.700 0.049 0.000 2.523 312 S HA 0.441 4.915 4.470 0.006 0.000 0.217 312 S C 0.318 174.915 174.600 -0.005 0.000 0.996 312 S CA -0.527 57.682 58.200 0.015 0.000 0.921 312 S CB 0.187 63.401 63.200 0.023 0.000 0.829 312 S HN 0.790 nan 8.310 nan 0.000 0.495 313 R N 1.130 121.647 120.500 0.028 0.000 2.673 313 R HA 0.702 5.046 4.340 0.006 0.000 0.281 313 R C -1.266 175.088 176.300 0.091 0.000 0.991 313 R CA -0.091 56.003 56.100 -0.009 0.000 0.896 313 R CB 2.221 32.404 30.300 -0.196 0.000 1.201 313 R HN 0.424 nan 8.270 nan 0.000 0.457 314 S N 1.638 117.397 115.700 0.099 0.000 2.636 314 S HA 0.442 4.916 4.470 0.006 0.000 0.266 314 S C -1.020 173.654 174.600 0.124 0.000 1.147 314 S CA -0.997 57.304 58.200 0.168 0.000 0.815 314 S CB 1.029 64.387 63.200 0.263 0.000 1.119 314 S HN 0.336 nan 8.310 nan 0.000 0.470 315 I N 2.584 123.220 120.570 0.111 0.000 2.371 315 I HA 0.612 4.785 4.170 0.006 0.000 0.290 315 I C 1.515 177.650 176.117 0.029 0.000 1.028 315 I CA 1.550 62.873 61.300 0.038 0.000 1.345 315 I CB -0.219 37.767 38.000 -0.023 0.000 1.407 315 I HN 1.396 nan 8.210 nan 0.000 0.501 316 G N 6.305 115.114 108.800 0.016 0.000 2.503 316 G HA2 -0.207 3.757 3.960 0.006 0.000 0.235 316 G HA3 -0.207 3.757 3.960 0.006 0.000 0.235 316 G C -0.138 174.804 174.900 0.070 0.000 1.179 316 G CA -0.152 44.960 45.100 0.020 0.000 0.944 316 G HN 0.624 nan 8.290 nan 0.000 0.580 317 D N 0.410 120.892 120.400 0.137 0.000 2.692 317 D HA -0.202 4.442 4.640 0.006 0.000 0.233 317 D C 1.839 178.190 176.300 0.086 0.000 1.172 317 D CA 1.436 55.559 54.000 0.205 0.000 0.636 317 D CB -0.600 40.293 40.800 0.156 0.000 1.028 317 D HN 0.974 nan 8.370 nan 0.000 0.419 318 R N 0.204 120.788 120.500 0.139 0.000 2.189 318 R HA -0.192 4.152 4.340 0.006 0.000 0.223 318 R C 2.285 178.634 176.300 0.082 0.000 1.092 318 R CA 1.388 57.531 56.100 0.071 0.000 0.989 318 R CB -0.880 29.452 30.300 0.055 0.000 0.876 318 R HN 0.566 nan 8.270 nan 0.000 0.457 319 Y N -0.269 120.028 120.300 -0.005 0.000 2.574 319 Y HA 0.138 4.692 4.550 0.007 0.000 0.294 319 Y C 1.350 177.235 175.900 -0.025 0.000 1.142 319 Y CA 0.311 58.396 58.100 -0.024 0.000 1.314 319 Y CB -0.002 38.436 38.460 -0.037 0.000 0.991 319 Y HN -0.041 nan 8.280 nan 0.000 0.555 320 L N 0.741 121.595 121.223 -0.614 0.000 2.857 320 L HA 0.241 4.585 4.340 0.006 0.000 0.249 320 L C 0.245 177.033 176.870 -0.137 0.000 1.172 320 L CA -0.201 54.390 54.840 -0.414 0.000 0.980 320 L CB 0.122 41.871 42.059 -0.517 0.000 1.299 320 L HN 0.022 nan 8.230 nan 0.000 0.535 321 K N 1.540 121.881 120.400 -0.099 0.000 2.319 321 K HA 0.112 4.436 4.320 0.006 0.000 0.265 321 K C -1.430 175.168 176.600 -0.003 0.000 1.000 321 K CA -1.104 55.164 56.287 -0.031 0.000 0.943 321 K CB 0.668 33.156 32.500 -0.019 0.000 0.950 321 K HN -0.146 nan 8.250 nan 0.000 0.485 322 P HA 0.089 nan 4.420 nan 0.000 0.262 322 P C 0.427 177.736 177.300 0.015 0.000 1.304 322 P CA 0.209 63.317 63.100 0.014 0.000 0.859 322 P CB 0.547 32.257 31.700 0.017 0.000 1.310 323 S N 0.257 115.979 115.700 0.035 0.000 2.370 323 S HA -0.043 4.431 4.470 0.006 0.000 0.226 323 S C 1.143 175.735 174.600 -0.013 0.000 1.033 323 S CA 0.809 59.016 58.200 0.013 0.000 1.011 323 S CB -0.416 62.812 63.200 0.046 0.000 0.852 323 S HN 0.202 nan 8.310 nan 0.000 0.457 324 I N 2.377 122.936 120.570 -0.018 0.000 2.359 324 I HA 0.412 4.585 4.170 0.006 0.000 0.294 324 I C -0.317 175.787 176.117 -0.021 0.000 0.987 324 I CA -0.552 60.732 61.300 -0.027 0.000 1.225 324 I CB 1.279 39.254 38.000 -0.042 0.000 1.366 324 I HN 0.186 nan 8.210 nan 0.000 0.466 325 I N 4.306 124.862 120.570 -0.024 0.000 2.892 325 I HA 0.537 4.711 4.170 0.006 0.000 0.306 325 I C -2.330 173.776 176.117 -0.019 0.000 1.078 325 I CA -2.064 59.222 61.300 -0.022 0.000 1.032 325 I CB 2.390 40.375 38.000 -0.024 0.000 1.229 325 I HN 0.239 nan 8.210 nan 0.000 0.435 326 P HA 0.038 nan 4.420 nan 0.000 0.230 326 P C -0.378 176.907 177.300 -0.025 0.000 1.168 326 P CA 0.365 63.473 63.100 0.012 0.000 0.793 326 P CB -0.137 31.564 31.700 0.002 0.000 0.851 327 D N 3.696 124.022 120.400 -0.123 0.000 2.570 327 D HA 0.008 4.652 4.640 0.006 0.000 0.243 327 D C -1.876 174.332 176.300 -0.153 0.000 1.171 327 D CA -0.299 53.557 54.000 -0.239 0.000 0.879 327 D CB -0.420 40.404 40.800 0.039 0.000 1.143 327 D HN 0.319 nan 8.370 nan 0.000 0.511 328 P HA 0.155 nan 4.420 nan 0.000 0.281 328 P C -0.396 176.926 177.300 0.037 0.000 1.249 328 P CA -0.500 62.477 63.100 -0.207 0.000 0.810 328 P CB 1.056 32.243 31.700 -0.854 0.000 1.008 329 E N 0.219 120.496 120.200 0.128 0.000 2.283 329 E HA 0.356 4.710 4.350 0.006 0.000 0.278 329 E C -0.700 175.933 176.600 0.056 0.000 1.027 329 E CA -0.663 55.815 56.400 0.130 0.000 0.843 329 E CB 0.940 30.744 29.700 0.174 0.000 1.062 329 E HN 0.170 nan 8.360 nan 0.000 0.401 330 V N 3.027 122.980 119.914 0.064 0.000 2.531 330 V HA 0.398 4.521 4.120 0.006 0.000 0.301 330 V C -0.014 176.120 176.094 0.066 0.000 1.034 330 V CA -0.704 61.635 62.300 0.065 0.000 0.865 330 V CB 1.767 33.652 31.823 0.102 0.000 0.995 330 V HN 0.861 nan 8.190 nan 0.000 0.424 331 T N 1.247 115.838 114.554 0.062 0.000 2.916 331 T HA 0.931 5.285 4.350 0.006 0.000 0.292 331 T C -0.529 174.160 174.700 -0.019 0.000 1.064 331 T CA -0.729 61.385 62.100 0.023 0.000 1.011 331 T CB 2.304 71.166 68.868 -0.010 0.000 1.152 331 T HN 1.149 nan 8.240 nan 0.000 0.510 332 A N 1.061 123.807 122.820 -0.123 0.000 2.374 332 A HA 0.821 5.144 4.320 0.006 0.000 0.305 332 A C -0.347 177.122 177.584 -0.191 0.000 1.053 332 A CA -0.738 51.077 52.037 -0.370 0.000 0.726 332 A CB 1.327 20.062 19.000 -0.442 0.000 1.229 332 A HN 1.886 nan 8.150 nan 0.000 0.431 333 V N 0.184 119.994 119.914 -0.174 0.000 2.876 333 V HA 0.810 4.934 4.120 0.006 0.000 0.312 333 V C -0.438 175.585 176.094 -0.118 0.000 1.085 333 V CA -1.010 61.230 62.300 -0.099 0.000 0.945 333 V CB 1.615 33.392 31.823 -0.077 0.000 1.017 333 V HN 1.117 nan 8.190 nan 0.000 0.428 334 K N 3.106 123.411 120.400 -0.159 0.000 2.144 334 K HA 0.581 4.905 4.320 0.006 0.000 0.270 334 K C -0.199 176.277 176.600 -0.207 0.000 1.005 334 K CA -0.720 55.357 56.287 -0.350 0.000 0.932 334 K CB 1.372 33.617 32.500 -0.424 0.000 1.021 334 K HN 0.761 nan 8.250 nan 0.000 0.462 335 R N 1.234 121.612 120.500 -0.203 0.000 2.490 335 R HA 0.248 4.592 4.340 0.006 0.000 0.280 335 R C -0.166 176.087 176.300 -0.078 0.000 1.077 335 R CA -0.586 55.459 56.100 -0.091 0.000 1.065 335 R CB 1.146 31.425 30.300 -0.036 0.000 1.003 335 R HN 0.652 nan 8.270 nan 0.000 0.470 336 V N -0.887 118.999 119.914 -0.046 0.000 3.102 336 V HA 0.310 4.434 4.120 0.006 0.000 0.312 336 V C 0.940 177.024 176.094 -0.016 0.000 1.135 336 V CA -1.032 61.248 62.300 -0.034 0.000 1.022 336 V CB 2.080 33.882 31.823 -0.035 0.000 1.056 336 V HN 0.851 nan 8.190 nan 0.000 0.436 337 K N -0.179 120.214 120.400 -0.011 0.000 2.211 337 K HA -0.099 4.225 4.320 0.006 0.000 0.203 337 K C 1.244 177.843 176.600 -0.002 0.000 1.050 337 K CA 1.961 58.247 56.287 -0.002 0.000 0.945 337 K CB -0.188 32.312 32.500 0.000 0.000 0.732 337 K HN 0.733 nan 8.250 nan 0.000 0.451 338 E N 1.793 121.989 120.200 -0.006 0.000 2.331 338 E HA -0.088 4.266 4.350 0.006 0.000 0.199 338 E C -0.295 176.302 176.600 -0.005 0.000 1.008 338 E CA 0.811 57.208 56.400 -0.006 0.000 0.843 338 E CB -0.203 29.491 29.700 -0.009 0.000 0.761 338 E HN 0.345 nan 8.360 nan 0.000 0.507 339 D N 1.131 121.528 120.400 -0.006 0.000 2.401 339 D HA -0.030 4.614 4.640 0.006 0.000 0.254 339 D C 0.285 176.586 176.300 0.002 0.000 1.192 339 D CA 0.227 54.225 54.000 -0.004 0.000 0.885 339 D CB 0.953 41.751 40.800 -0.003 0.000 1.147 339 D HN 0.047 nan 8.370 nan 0.000 0.478 340 D N 0.853 121.253 120.400 0.001 0.000 2.355 340 D HA 0.019 4.663 4.640 0.006 0.000 0.233 340 D C 0.974 177.274 176.300 0.000 0.000 0.997 340 D CA 0.635 54.637 54.000 0.003 0.000 0.920 340 D CB 0.226 41.028 40.800 0.004 0.000 1.063 340 D HN 0.566 nan 8.370 nan 0.000 0.465 341 C N -0.251 119.047 119.300 -0.004 0.000 3.284 341 C HA 0.733 5.196 4.460 0.006 0.000 0.338 341 C C -1.372 173.608 174.990 -0.017 0.000 1.237 341 C CA -1.319 57.691 59.018 -0.013 0.000 1.276 341 C CB 0.687 28.422 27.740 -0.009 0.000 1.601 341 C HN 0.200 nan 8.230 nan 0.000 0.494 342 L N 2.308 123.505 121.223 -0.044 0.000 2.322 342 L HA 0.845 5.189 4.340 0.006 0.000 0.281 342 L C -0.709 176.136 176.870 -0.041 0.000 1.014 342 L CA -0.896 53.916 54.840 -0.048 0.000 0.815 342 L CB 1.118 43.124 42.059 -0.089 0.000 1.247 342 L HN 0.781 nan 8.230 nan 0.000 0.421 343 I N 5.997 126.582 120.570 0.026 0.000 2.389 343 I HA 0.378 4.552 4.170 0.006 0.000 0.288 343 I C -0.855 175.345 176.117 0.137 0.000 0.999 343 I CA -0.538 60.815 61.300 0.088 0.000 1.129 343 I CB 1.579 39.701 38.000 0.202 0.000 1.288 343 I HN 0.387 nan 8.210 nan 0.000 0.444 344 L N 6.033 127.311 121.223 0.092 0.000 2.296 344 L HA 0.857 5.201 4.340 0.006 0.000 0.286 344 L C -0.124 176.849 176.870 0.173 0.000 1.023 344 L CA -0.486 54.433 54.840 0.132 0.000 0.812 344 L CB 1.683 43.758 42.059 0.025 0.000 1.223 344 L HN 0.717 nan 8.230 nan 0.000 0.421 345 A N 1.917 124.937 122.820 0.334 0.000 2.549 345 A HA 0.667 4.991 4.320 0.006 0.000 0.297 345 A C -0.237 177.504 177.584 0.263 0.000 1.061 345 A CA -0.500 51.626 52.037 0.148 0.000 0.690 345 A CB 1.911 20.725 19.000 -0.309 0.000 1.287 345 A HN 0.707 nan 8.150 nan 0.000 0.402 346 S N 0.494 116.235 115.700 0.069 0.000 2.608 346 S HA 0.267 4.741 4.470 0.006 0.000 0.261 346 S C 0.669 175.317 174.600 0.081 0.000 1.314 346 S CA 0.473 58.743 58.200 0.116 0.000 0.992 346 S CB 0.627 63.867 63.200 0.068 0.000 0.935 346 S HN 0.923 nan 8.310 nan 0.000 0.564 347 D N -0.032 120.480 120.400 0.186 0.000 2.378 347 D HA 0.005 4.649 4.640 0.006 0.000 0.222 347 D C 1.665 177.995 176.300 0.050 0.000 0.980 347 D CA 0.930 55.053 54.000 0.204 0.000 0.907 347 D CB -1.096 39.825 40.800 0.202 0.000 0.899 347 D HN 0.695 nan 8.370 nan 0.000 0.527 348 G N 0.319 109.112 108.800 -0.012 0.000 2.479 348 G HA2 -0.166 3.798 3.960 0.006 0.000 0.220 348 G HA3 -0.166 3.798 3.960 0.006 0.000 0.220 348 G C 1.586 176.400 174.900 -0.143 0.000 1.115 348 G CA 0.825 45.894 45.100 -0.053 0.000 0.757 348 G HN 0.341 nan 8.290 nan 0.000 0.560 349 V N -1.079 118.639 119.914 -0.326 0.000 2.581 349 V HA 0.049 4.173 4.120 0.006 0.000 0.240 349 V C 2.278 178.149 176.094 -0.372 0.000 1.054 349 V CA 0.913 62.906 62.300 -0.512 0.000 1.076 349 V CB -0.471 30.752 31.823 -1.000 0.000 0.748 349 V HN 0.604 nan 8.190 nan 0.000 0.474 350 W N 0.203 121.512 121.300 0.015 0.000 2.425 350 W HA -0.083 4.582 4.660 0.007 0.000 0.277 350 W C 2.112 178.637 176.519 0.011 0.000 1.231 350 W CA 0.402 57.753 57.345 0.010 0.000 1.248 350 W CB -0.322 29.142 29.460 0.006 0.000 1.117 350 W HN 0.233 nan 8.180 nan 0.000 0.568 351 D N 0.029 120.539 120.400 0.183 0.000 2.190 351 D HA -0.147 4.497 4.640 0.006 0.000 0.200 351 D C 1.977 178.324 176.300 0.078 0.000 0.992 351 D CA 1.335 55.401 54.000 0.110 0.000 0.854 351 D CB -0.185 40.657 40.800 0.070 0.000 0.936 351 D HN 0.080 nan 8.370 nan 0.000 0.462 352 V N -0.412 119.534 119.914 0.054 0.000 3.612 352 V HA 0.177 4.301 4.120 0.006 0.000 0.268 352 V C 0.532 176.649 176.094 0.037 0.000 1.365 352 V CA 0.196 62.513 62.300 0.028 0.000 1.044 352 V CB 0.400 32.220 31.823 -0.005 0.000 0.820 352 V HN 0.146 nan 8.190 nan 0.000 0.444 353 M N -0.801 118.839 119.600 0.067 0.000 2.575 353 M HA 0.602 5.086 4.480 0.006 0.000 0.284 353 M C -0.232 176.187 176.300 0.197 0.000 1.253 353 M CA -0.452 54.904 55.300 0.094 0.000 0.861 353 M CB 1.972 34.602 32.600 0.049 0.000 1.733 353 M HN 0.021 nan 8.290 nan 0.000 0.462 354 T N -2.341 112.311 114.554 0.163 0.000 2.770 354 T HA 0.266 4.620 4.350 0.006 0.000 0.281 354 T C 0.478 175.325 174.700 0.244 0.000 0.981 354 T CA -0.161 62.041 62.100 0.170 0.000 0.955 354 T CB 0.561 69.480 68.868 0.085 0.000 1.060 354 T HN 0.673 nan 8.240 nan 0.000 0.531 355 D N 0.534 121.013 120.400 0.132 0.000 2.097 355 D HA -0.094 4.550 4.640 0.006 0.000 0.195 355 D C 1.946 178.312 176.300 0.111 0.000 0.989 355 D CA 1.312 55.370 54.000 0.097 0.000 0.827 355 D CB -0.227 40.535 40.800 -0.064 0.000 0.966 355 D HN 0.637 nan 8.370 nan 0.000 0.456 356 E N 0.979 121.218 120.200 0.064 0.000 2.153 356 E HA -0.117 4.237 4.350 0.006 0.000 0.194 356 E C 1.973 178.607 176.600 0.056 0.000 0.988 356 E CA 0.682 57.109 56.400 0.045 0.000 0.811 356 E CB -0.125 29.589 29.700 0.024 0.000 0.746 356 E HN 0.443 nan 8.360 nan 0.000 0.466 357 E N 0.072 120.318 120.200 0.076 0.000 2.076 357 E HA -0.052 4.302 4.350 0.006 0.000 0.190 357 E C 2.047 178.688 176.600 0.068 0.000 0.979 357 E CA 0.716 57.154 56.400 0.062 0.000 0.807 357 E CB -0.102 29.634 29.700 0.061 0.000 0.761 357 E HN 0.254 nan 8.360 nan 0.000 0.454 358 A N 1.312 124.207 122.820 0.124 0.000 1.851 358 A HA -0.231 4.093 4.320 0.006 0.000 0.216 358 A C 2.525 180.163 177.584 0.090 0.000 1.195 358 A CA 1.530 53.637 52.037 0.115 0.000 0.622 358 A CB -1.157 17.996 19.000 0.254 0.000 0.831 358 A HN 0.374 nan 8.150 nan 0.000 0.444 359 C N -0.941 118.424 119.300 0.109 0.000 2.349 359 C HA -0.186 4.278 4.460 0.006 0.000 0.274 359 C C 2.729 177.737 174.990 0.030 0.000 1.178 359 C CA 1.478 60.533 59.018 0.063 0.000 1.769 359 C CB -1.439 26.332 27.740 0.051 0.000 2.047 359 C HN 0.756 nan 8.230 nan 0.000 0.448 360 E N -0.206 120.008 120.200 0.023 0.000 2.077 360 E HA -0.260 4.094 4.350 0.006 0.000 0.193 360 E C 2.074 178.664 176.600 -0.017 0.000 0.989 360 E CA 1.448 57.849 56.400 0.002 0.000 0.800 360 E CB -0.232 29.468 29.700 0.001 0.000 0.746 360 E HN 0.595 nan 8.360 nan 0.000 0.452 361 M N 0.769 120.358 119.600 -0.017 0.000 2.082 361 M HA -0.230 4.254 4.480 0.006 0.000 0.258 361 M C 2.105 178.368 176.300 -0.061 0.000 1.071 361 M CA 2.405 57.674 55.300 -0.052 0.000 1.103 361 M CB -0.332 32.250 32.600 -0.031 0.000 1.307 361 M HN 0.125 nan 8.290 nan 0.000 0.409 362 A N -0.236 122.574 122.820 -0.016 0.000 1.902 362 A HA -0.180 4.144 4.320 0.006 0.000 0.217 362 A C 2.350 179.930 177.584 -0.006 0.000 1.181 362 A CA 1.946 53.982 52.037 -0.001 0.000 0.623 362 A CB -0.856 18.156 19.000 0.021 0.000 0.818 362 A HN 0.629 nan 8.150 nan 0.000 0.443 363 R N -0.525 119.973 120.500 -0.004 0.000 2.073 363 R HA -0.181 4.162 4.340 0.006 0.000 0.234 363 R C 2.094 178.386 176.300 -0.013 0.000 1.134 363 R CA 1.887 57.985 56.100 -0.003 0.000 0.952 363 R CB -0.225 30.075 30.300 -0.000 0.000 0.850 363 R HN 0.320 nan 8.270 nan 0.000 0.433 364 K N 0.357 120.736 120.400 -0.035 0.000 2.015 364 K HA -0.149 4.175 4.320 0.006 0.000 0.216 364 K C 2.154 178.717 176.600 -0.062 0.000 1.052 364 K CA 1.724 57.978 56.287 -0.055 0.000 0.937 364 K CB -0.220 32.227 32.500 -0.088 0.000 0.719 364 K HN 0.077 nan 8.250 nan 0.000 0.446 365 R N 0.307 120.746 120.500 -0.102 0.000 2.096 365 R HA -0.033 4.311 4.340 0.006 0.000 0.235 365 R C 2.445 178.783 176.300 0.063 0.000 1.127 365 R CA 1.279 57.326 56.100 -0.088 0.000 0.968 365 R CB -0.946 29.237 30.300 -0.194 0.000 0.861 365 R HN 0.325 nan 8.270 nan 0.000 0.440 366 I N 0.542 121.144 120.570 0.053 0.000 2.099 366 I HA -0.284 3.889 4.170 0.006 0.000 0.239 366 I C 1.967 178.154 176.117 0.117 0.000 1.066 366 I CA 1.029 62.378 61.300 0.081 0.000 1.324 366 I CB -0.388 37.630 38.000 0.031 0.000 1.037 366 I HN 0.014 nan 8.210 nan 0.000 0.401 367 L N 0.179 121.443 121.223 0.069 0.000 2.187 367 L HA -0.181 4.163 4.340 0.006 0.000 0.213 367 L C 2.202 179.115 176.870 0.071 0.000 1.100 367 L CA 1.726 56.604 54.840 0.064 0.000 0.765 367 L CB -0.853 41.224 42.059 0.030 0.000 0.904 367 L HN 0.281 nan 8.230 nan 0.000 0.437 368 L N -3.515 117.751 121.223 0.071 0.000 2.307 368 L HA -0.072 4.271 4.340 0.006 0.000 0.211 368 L C 1.208 178.146 176.870 0.113 0.000 1.099 368 L CA -0.190 54.684 54.840 0.057 0.000 0.816 368 L CB -0.142 41.920 42.059 0.005 0.000 0.952 368 L HN 0.338 nan 8.230 nan 0.000 0.455 391 K N 1.010 121.196 120.400 -0.357 0.000 2.258 391 K HA 0.436 4.759 4.320 0.006 0.000 0.284 391 K C -0.484 175.899 176.600 -0.361 0.000 1.051 391 K CA -0.465 55.509 56.287 -0.523 0.000 0.923 391 K CB 1.505 33.834 32.500 -0.285 0.000 1.046 391 K HN 0.504 nan 8.250 nan 0.000 0.474 392 D N 3.578 123.743 120.400 -0.391 0.000 2.249 392 D HA 0.190 4.834 4.640 0.006 0.000 0.246 392 D C -1.843 174.226 176.300 -0.385 0.000 1.114 392 D CA -2.373 51.431 54.000 -0.326 0.000 0.854 392 D CB 1.378 42.019 40.800 -0.264 0.000 1.132 392 D HN 0.164 nan 8.370 nan 0.000 0.461 393 P HA -0.127 nan 4.420 nan 0.000 0.215 393 P C 0.910 177.742 177.300 -0.780 0.000 1.157 393 P CA 1.529 64.225 63.100 -0.674 0.000 0.868 393 P CB 0.093 31.197 31.700 -0.993 0.000 0.788 394 A N -0.098 122.161 122.820 -0.936 0.000 1.902 394 A HA -0.109 4.214 4.320 0.006 0.000 0.217 394 A C 2.338 179.779 177.584 -0.239 0.000 1.181 394 A CA 2.171 53.858 52.037 -0.583 0.000 0.623 394 A CB -1.596 17.215 19.000 -0.314 0.000 0.818 394 A HN 0.195 nan 8.150 nan 0.000 0.443 395 A N -0.965 121.721 122.820 -0.223 0.000 1.902 395 A HA -0.107 4.216 4.320 0.006 0.000 0.217 395 A C 2.171 179.693 177.584 -0.103 0.000 1.181 395 A CA 1.929 53.895 52.037 -0.119 0.000 0.623 395 A CB -0.489 18.452 19.000 -0.098 0.000 0.818 395 A HN 0.405 nan 8.150 nan 0.000 0.443 396 M N -0.171 119.327 119.600 -0.169 0.000 2.080 396 M HA -0.135 4.349 4.480 0.006 0.000 0.260 396 M C 2.506 178.742 176.300 -0.107 0.000 1.068 396 M CA 1.981 57.189 55.300 -0.153 0.000 1.109 396 M CB -1.506 30.976 32.600 -0.198 0.000 1.342 396 M HN 0.554 nan 8.290 nan 0.000 0.405 397 S N 0.160 115.809 115.700 -0.086 0.000 2.359 397 S HA -0.124 4.350 4.470 0.006 0.000 0.224 397 S C 2.031 176.743 174.600 0.186 0.000 1.035 397 S CA 1.750 59.975 58.200 0.043 0.000 1.018 397 S CB -0.221 63.079 63.200 0.166 0.000 0.876 397 S HN 0.493 nan 8.310 nan 0.000 0.448 398 A N 1.519 124.429 122.820 0.149 0.000 1.883 398 A HA 0.128 4.452 4.320 0.006 0.000 0.217 398 A C 2.513 180.157 177.584 0.100 0.000 1.186 398 A CA 2.069 54.196 52.037 0.151 0.000 0.624 398 A CB -1.511 17.523 19.000 0.057 0.000 0.822 398 A HN 0.842 nan 8.150 nan 0.000 0.444 399 A N -0.719 122.120 122.820 0.031 0.000 1.940 399 A HA -0.175 4.149 4.320 0.006 0.000 0.219 399 A C 2.009 179.580 177.584 -0.022 0.000 1.176 399 A CA 1.776 53.812 52.037 -0.001 0.000 0.631 399 A CB -0.402 18.591 19.000 -0.013 0.000 0.814 399 A HN 0.499 nan 8.150 nan 0.000 0.446 400 E N -0.967 119.208 120.200 -0.041 0.000 2.046 400 E HA -0.155 4.199 4.350 0.006 0.000 0.190 400 E C 1.848 178.394 176.600 -0.089 0.000 0.982 400 E CA 1.189 57.525 56.400 -0.106 0.000 0.800 400 E CB -0.448 29.143 29.700 -0.181 0.000 0.756 400 E HN 0.778 nan 8.360 nan 0.000 0.449 401 Y N 1.153 121.430 120.300 -0.038 0.000 2.207 401 Y HA -0.162 4.392 4.550 0.008 0.000 0.287 401 Y C 2.437 178.310 175.900 -0.045 0.000 1.156 401 Y CA 0.935 59.017 58.100 -0.030 0.000 1.182 401 Y CB -0.355 38.096 38.460 -0.015 0.000 0.979 401 Y HN 0.000 nan 8.280 nan 0.000 0.521 402 L N -0.729 120.561 121.223 0.112 0.000 2.017 402 L HA -0.247 4.097 4.340 0.006 0.000 0.208 402 L C 2.576 179.417 176.870 -0.049 0.000 1.073 402 L CA 1.820 56.662 54.840 0.003 0.000 0.745 402 L CB -0.792 41.240 42.059 -0.045 0.000 0.894 402 L HN 0.307 nan 8.230 nan 0.000 0.432 403 S N -0.606 115.061 115.700 -0.055 0.000 2.402 403 S HA -0.165 4.309 4.470 0.006 0.000 0.229 403 S C 1.878 176.448 174.600 -0.051 0.000 1.021 403 S CA 0.748 58.907 58.200 -0.069 0.000 0.974 403 S CB -0.195 62.964 63.200 -0.069 0.000 0.800 403 S HN 0.345 nan 8.310 nan 0.000 0.484 404 K N 0.824 121.200 120.400 -0.040 0.000 2.103 404 K HA 0.159 4.483 4.320 0.006 0.000 0.204 404 K C 2.082 178.678 176.600 -0.007 0.000 1.052 404 K CA 1.052 57.319 56.287 -0.033 0.000 0.945 404 K CB -0.408 32.060 32.500 -0.054 0.000 0.722 404 K HN 0.336 nan 8.250 nan 0.000 0.443 405 L N 0.842 122.073 121.223 0.013 0.000 2.083 405 L HA -0.088 4.256 4.340 0.006 0.000 0.209 405 L C 2.136 178.999 176.870 -0.011 0.000 1.083 405 L CA 1.657 56.506 54.840 0.015 0.000 0.752 405 L CB -0.466 41.609 42.059 0.027 0.000 0.899 405 L HN 0.105 nan 8.230 nan 0.000 0.433 406 A N -0.143 122.656 122.820 -0.035 0.000 1.898 406 A HA -0.131 4.193 4.320 0.006 0.000 0.216 406 A C 2.146 179.712 177.584 -0.031 0.000 1.181 406 A CA 1.735 53.743 52.037 -0.049 0.000 0.620 406 A CB -0.752 18.196 19.000 -0.086 0.000 0.819 406 A HN 0.414 nan 8.150 nan 0.000 0.442 407 I N 0.026 120.579 120.570 -0.028 0.000 2.118 407 I HA -0.289 3.885 4.170 0.006 0.000 0.241 407 I C 2.571 178.682 176.117 -0.011 0.000 1.070 407 I CA 1.825 63.113 61.300 -0.019 0.000 1.327 407 I CB -1.556 36.430 38.000 -0.023 0.000 1.034 407 I HN 0.449 nan 8.210 nan 0.000 0.405 408 Q N -0.078 119.718 119.800 -0.007 0.000 2.170 408 Q HA -0.136 4.208 4.340 0.006 0.000 0.203 408 Q C 1.844 177.844 176.000 0.001 0.000 0.976 408 Q CA 1.230 57.033 55.803 -0.000 0.000 0.858 408 Q CB -0.018 28.725 28.738 0.007 0.000 0.907 408 Q HN 0.434 nan 8.270 nan 0.000 0.433 409 R N -1.026 119.473 120.500 -0.001 0.000 2.356 409 R HA 0.145 4.489 4.340 0.006 0.000 0.234 409 R C 0.695 176.996 176.300 0.002 0.000 0.929 409 R CA 0.490 56.591 56.100 0.002 0.000 1.084 409 R CB 0.435 30.736 30.300 0.003 0.000 1.105 409 R HN 0.295 nan 8.270 nan 0.000 0.515 410 G N 1.111 109.910 108.800 -0.000 0.000 2.153 410 G HA2 -0.332 3.631 3.960 0.006 0.000 0.252 410 G HA3 -0.332 3.631 3.960 0.006 0.000 0.252 410 G C 0.179 175.080 174.900 0.002 0.000 0.994 410 G CA 0.470 45.571 45.100 0.002 0.000 0.698 410 G HN 0.380 nan 8.290 nan 0.000 0.521 411 S N -0.638 115.060 115.700 -0.003 0.000 2.561 411 S HA 0.210 4.684 4.470 0.006 0.000 0.294 411 S C 1.778 176.381 174.600 0.005 0.000 1.294 411 S CA 1.231 59.430 58.200 -0.002 0.000 1.055 411 S CB 0.519 63.709 63.200 -0.018 0.000 0.819 411 S HN 0.507 nan 8.310 nan 0.000 0.503 412 K N 2.495 122.904 120.400 0.015 0.000 2.128 412 K HA 0.121 4.445 4.320 0.006 0.000 0.202 412 K C 0.485 177.100 176.600 0.026 0.000 1.050 412 K CA 0.624 56.924 56.287 0.022 0.000 0.966 412 K CB -0.053 32.464 32.500 0.029 0.000 0.759 412 K HN 0.578 nan 8.250 nan 0.000 0.454 413 D N 0.765 121.182 120.400 0.028 0.000 2.377 413 D HA 0.079 4.723 4.640 0.006 0.000 0.245 413 D C -0.392 175.924 176.300 0.027 0.000 1.196 413 D CA -0.114 53.909 54.000 0.037 0.000 0.962 413 D CB 0.446 41.275 40.800 0.049 0.000 1.127 413 D HN 0.026 nan 8.370 nan 0.000 0.471 414 N N -0.191 118.532 118.700 0.039 0.000 2.416 414 N HA 0.181 4.925 4.740 0.006 0.000 0.246 414 N C -0.506 175.012 175.510 0.014 0.000 1.260 414 N CA 0.045 53.114 53.050 0.032 0.000 0.897 414 N CB 0.728 39.245 38.487 0.051 0.000 1.110 414 N HN 0.276 nan 8.380 nan 0.000 0.439 415 I N 1.358 121.929 120.570 0.002 0.000 2.420 415 I HA 0.185 4.359 4.170 0.006 0.000 0.282 415 I C -0.711 175.398 176.117 -0.013 0.000 1.019 415 I CA -0.229 61.052 61.300 -0.031 0.000 1.130 415 I CB 1.225 39.194 38.000 -0.051 0.000 1.262 415 I HN 0.361 nan 8.210 nan 0.000 0.454 416 S N 4.921 120.614 115.700 -0.012 0.000 2.521 416 S HA 0.768 5.242 4.470 0.006 0.000 0.295 416 S C -0.640 173.963 174.600 0.004 0.000 1.098 416 S CA -0.647 57.574 58.200 0.034 0.000 0.999 416 S CB 2.542 65.781 63.200 0.066 0.000 1.034 416 S HN 0.253 nan 8.310 nan 0.000 0.483 417 V N 2.979 122.921 119.914 0.047 0.000 2.777 417 V HA 0.471 4.594 4.120 0.006 0.000 0.306 417 V C -0.920 175.241 176.094 0.112 0.000 1.112 417 V CA -0.672 61.643 62.300 0.025 0.000 0.917 417 V CB 2.111 33.909 31.823 -0.042 0.000 1.018 417 V HN 0.670 nan 8.190 nan 0.000 0.426 418 V N 4.837 124.802 119.914 0.085 0.000 2.459 418 V HA 0.642 4.766 4.120 0.006 0.000 0.295 418 V C -0.398 175.700 176.094 0.007 0.000 1.029 418 V CA -0.629 61.727 62.300 0.094 0.000 0.874 418 V CB 2.003 33.838 31.823 0.020 0.000 0.985 418 V HN 0.673 nan 8.190 nan 0.000 0.438 419 V N 6.760 126.683 119.914 0.014 0.000 2.487 419 V HA 0.792 4.916 4.120 0.006 0.000 0.298 419 V C -0.874 175.168 176.094 -0.086 0.000 1.028 419 V CA -0.417 61.861 62.300 -0.036 0.000 0.860 419 V CB 2.033 33.854 31.823 -0.003 0.000 0.991 419 V HN 0.793 nan 8.190 nan 0.000 0.427 420 V N 5.485 125.299 119.914 -0.167 0.000 2.487 420 V HA 0.629 4.753 4.120 0.006 0.000 0.298 420 V C -0.635 175.408 176.094 -0.086 0.000 1.028 420 V CA -0.394 61.798 62.300 -0.181 0.000 0.860 420 V CB 1.765 33.296 31.823 -0.486 0.000 0.991 420 V HN 1.070 nan 8.190 nan 0.000 0.427 421 D N 4.812 125.188 120.400 -0.041 0.000 2.312 421 D HA 0.321 4.965 4.640 0.006 0.000 0.252 421 D C 0.413 176.715 176.300 0.003 0.000 1.150 421 D CA -0.207 53.782 54.000 -0.018 0.000 0.870 421 D CB 1.649 42.438 40.800 -0.018 0.000 1.153 421 D HN 0.442 nan 8.370 nan 0.000 0.457 422 L N 3.109 124.337 121.223 0.009 0.000 2.664 422 L HA 0.198 4.542 4.340 0.006 0.000 0.233 422 L C 1.125 178.014 176.870 0.033 0.000 1.113 422 L CA 0.347 55.203 54.840 0.027 0.000 0.896 422 L CB -0.745 41.325 42.059 0.019 0.000 1.163 422 L HN 0.335 nan 8.230 nan 0.000 0.497 423 K N 0.000 120.415 120.400 0.025 0.000 2.780 423 K HA 0.000 4.324 4.320 0.006 0.000 0.191 423 K CA 0.000 56.303 56.287 0.026 0.000 0.838 423 K CB 0.000 32.514 32.500 0.023 0.000 1.064 423 K HN 0.000 nan 8.250 nan 0.000 0.543