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 1ie3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IICSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGQEFV NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 3.923 124.325 120.400 0.004 0.000 2.376 2 K HA 0.861 5.176 4.320 -0.008 0.000 0.257 2 K C -1.860 174.748 176.600 0.014 0.000 0.939 2 K CA -0.661 55.634 56.287 0.013 0.000 0.809 2 K CB 1.682 34.194 32.500 0.020 0.000 1.121 2 K HN 0.606 nan 8.250 nan 0.000 0.425 3 V N 2.869 122.795 119.914 0.019 0.000 2.495 3 V HA 0.671 4.786 4.120 -0.008 0.000 0.298 3 V C -0.503 175.617 176.094 0.044 0.000 1.031 3 V CA -0.844 61.470 62.300 0.022 0.000 0.871 3 V CB 1.453 33.282 31.823 0.011 0.000 0.988 3 V HN 0.926 nan 8.190 nan 0.000 0.432 4 A N 4.305 127.155 122.820 0.050 0.000 2.342 4 A HA 0.859 5.174 4.320 -0.008 0.000 0.323 4 A C -0.928 176.704 177.584 0.080 0.000 1.125 4 A CA -0.545 51.536 52.037 0.073 0.000 0.785 4 A CB 1.655 20.693 19.000 0.062 0.000 1.221 4 A HN 0.681 nan 8.150 nan 0.000 0.463 5 V N 4.342 124.316 119.914 0.100 0.000 2.349 5 V HA 0.275 4.390 4.120 -0.008 0.000 0.284 5 V C -0.331 175.841 176.094 0.129 0.000 1.014 5 V CA -0.229 62.126 62.300 0.092 0.000 0.826 5 V CB 0.923 32.786 31.823 0.066 0.000 1.009 5 V HN 0.766 nan 8.190 nan 0.000 0.431 6 L N 3.993 125.300 121.223 0.140 0.000 2.326 6 L HA 0.638 4.973 4.340 -0.008 0.000 0.278 6 L C 1.241 178.173 176.870 0.103 0.000 1.092 6 L CA 0.061 55.025 54.840 0.206 0.000 0.810 6 L CB 0.818 43.007 42.059 0.217 0.000 1.153 6 L HN 0.885 nan 8.230 nan 0.000 0.439 7 G N 2.155 110.979 108.800 0.040 0.000 2.212 7 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.255 7 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.255 7 G C 0.752 175.639 174.900 -0.021 0.000 1.062 7 G CA 0.164 45.249 45.100 -0.024 0.000 0.815 7 G HN 0.908 nan 8.290 nan 0.000 0.497 8 A N -0.702 122.106 122.820 -0.020 0.000 2.119 8 A HA 0.535 4.850 4.320 -0.008 0.000 0.217 8 A C 2.564 180.130 177.584 -0.031 0.000 1.153 8 A CA 1.836 53.866 52.037 -0.011 0.000 0.692 8 A CB -0.256 18.751 19.000 0.011 0.000 0.799 8 A HN 1.832 nan 8.150 nan 0.000 0.458 9 A N -0.095 122.693 122.820 -0.055 0.000 2.119 9 A HA 0.401 4.716 4.320 -0.008 0.000 0.216 9 A C 1.574 179.133 177.584 -0.041 0.000 1.152 9 A CA 0.824 52.829 52.037 -0.054 0.000 0.708 9 A CB -0.891 18.066 19.000 -0.072 0.000 0.805 9 A HN 0.649 nan 8.150 nan 0.000 0.460 10 G N -1.709 107.069 108.800 -0.036 0.000 2.683 10 G HA2 0.356 4.311 3.960 -0.008 0.000 0.260 10 G HA3 0.356 4.311 3.960 -0.008 0.000 0.260 10 G C 1.127 176.015 174.900 -0.021 0.000 1.238 10 G CA 0.017 45.101 45.100 -0.027 0.000 0.934 10 G HN 0.428 nan 8.290 nan 0.000 0.534 11 G N -0.710 108.080 108.800 -0.017 0.000 2.418 11 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.217 11 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.217 11 G C 1.644 176.538 174.900 -0.010 0.000 1.158 11 G CA 0.927 46.019 45.100 -0.013 0.000 0.771 11 G HN 0.495 nan 8.290 nan 0.000 0.545 12 I N 1.029 121.594 120.570 -0.009 0.000 2.406 12 I HA 0.009 4.174 4.170 -0.008 0.000 0.249 12 I C 3.043 179.157 176.117 -0.004 0.000 1.122 12 I CA 0.771 62.067 61.300 -0.006 0.000 1.431 12 I CB -0.364 37.632 38.000 -0.007 0.000 1.087 12 I HN 0.235 nan 8.210 nan 0.000 0.424 13 G N 0.162 108.958 108.800 -0.006 0.000 2.432 13 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.219 13 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.219 13 G C 1.593 176.489 174.900 -0.005 0.000 1.135 13 G CA 0.413 45.511 45.100 -0.003 0.000 0.767 13 G HN 0.402 nan 8.290 nan 0.000 0.550 14 Q N -0.134 119.659 119.800 -0.011 0.000 2.163 14 Q HA 0.194 4.529 4.340 -0.008 0.000 0.198 14 Q C 2.995 178.990 176.000 -0.010 0.000 0.954 14 Q CA 0.799 56.593 55.803 -0.014 0.000 0.851 14 Q CB -0.091 28.636 28.738 -0.019 0.000 0.928 14 Q HN 0.456 nan 8.270 nan 0.000 0.459 15 A N 1.156 123.971 122.820 -0.007 0.000 1.898 15 A HA -0.161 4.154 4.320 -0.008 0.000 0.216 15 A C 2.059 179.642 177.584 -0.001 0.000 1.181 15 A CA 1.042 53.076 52.037 -0.005 0.000 0.620 15 A CB -0.563 18.434 19.000 -0.004 0.000 0.819 15 A HN 0.341 nan 8.150 nan 0.000 0.442 16 L N 0.023 121.247 121.223 0.002 0.000 1.994 16 L HA -0.072 4.263 4.340 -0.008 0.000 0.208 16 L C 2.614 179.488 176.870 0.007 0.000 1.071 16 L CA 2.491 57.336 54.840 0.008 0.000 0.745 16 L CB -1.054 41.013 42.059 0.013 0.000 0.892 16 L HN 0.324 nan 8.230 nan 0.000 0.431 17 A N -0.354 122.469 122.820 0.005 0.000 1.892 17 A HA -0.248 4.067 4.320 -0.008 0.000 0.218 17 A C 2.298 179.881 177.584 -0.002 0.000 1.188 17 A CA 2.217 54.256 52.037 0.003 0.000 0.631 17 A CB -1.262 17.737 19.000 -0.002 0.000 0.822 17 A HN 0.573 nan 8.150 nan 0.000 0.447 18 L N -0.184 121.036 121.223 -0.005 0.000 1.989 18 L HA -0.161 4.174 4.340 -0.008 0.000 0.211 18 L C 2.314 179.183 176.870 -0.003 0.000 1.071 18 L CA 1.989 56.825 54.840 -0.006 0.000 0.749 18 L CB -0.595 41.460 42.059 -0.007 0.000 0.890 18 L HN 0.420 nan 8.230 nan 0.000 0.431 19 L N -1.343 119.879 121.223 -0.001 0.000 2.093 19 L HA -0.210 4.125 4.340 -0.008 0.000 0.208 19 L C 2.515 179.385 176.870 -0.001 0.000 1.085 19 L CA 1.027 55.867 54.840 -0.001 0.000 0.755 19 L CB -0.539 41.520 42.059 0.001 0.000 0.904 19 L HN 0.317 nan 8.230 nan 0.000 0.435 20 L N -0.490 120.733 121.223 0.001 0.000 2.141 20 L HA -0.158 4.177 4.340 -0.008 0.000 0.209 20 L C 2.731 179.600 176.870 -0.001 0.000 1.094 20 L CA 0.751 55.591 54.840 -0.001 0.000 0.763 20 L CB -0.503 41.558 42.059 0.004 0.000 0.908 20 L HN 0.213 nan 8.230 nan 0.000 0.437 21 K N -0.174 120.226 120.400 -0.001 0.000 2.097 21 K HA -0.178 4.137 4.320 -0.008 0.000 0.206 21 K C 2.058 178.657 176.600 -0.000 0.000 1.049 21 K CA 1.882 58.169 56.287 -0.001 0.000 0.933 21 K CB -0.273 32.225 32.500 -0.003 0.000 0.717 21 K HN 0.162 nan 8.250 nan 0.000 0.442 22 T N -0.542 114.011 114.554 -0.001 0.000 3.057 22 T HA 0.091 4.436 4.350 -0.008 0.000 0.254 22 T C 1.255 175.953 174.700 -0.003 0.000 1.094 22 T CA 0.513 62.612 62.100 -0.001 0.000 1.088 22 T CB 0.284 69.152 68.868 -0.000 0.000 0.934 22 T HN 0.272 nan 8.240 nan 0.000 0.497 23 Q N -0.264 119.533 119.800 -0.005 0.000 2.245 23 Q HA 0.378 4.713 4.340 -0.008 0.000 0.236 23 Q C 0.120 176.112 176.000 -0.013 0.000 0.842 23 Q CA -0.268 55.529 55.803 -0.009 0.000 0.945 23 Q CB 0.871 29.604 28.738 -0.010 0.000 1.122 23 Q HN 0.408 nan 8.270 nan 0.000 0.506 24 L N 3.731 124.947 121.223 -0.012 0.000 2.483 24 L HA 0.093 4.428 4.340 -0.008 0.000 0.276 24 L C -1.848 175.013 176.870 -0.014 0.000 1.213 24 L CA -1.369 53.462 54.840 -0.015 0.000 0.843 24 L CB 0.191 42.243 42.059 -0.011 0.000 1.107 24 L HN -0.032 nan 8.230 nan 0.000 0.487 25 P HA 0.024 nan 4.420 nan 0.000 0.271 25 P C -0.762 176.532 177.300 -0.009 0.000 1.218 25 P CA -0.370 62.721 63.100 -0.015 0.000 0.780 25 P CB 0.610 32.299 31.700 -0.019 0.000 0.901 26 S N 1.195 116.891 115.700 -0.007 0.000 2.596 26 S HA 0.299 4.764 4.470 -0.008 0.000 0.298 26 S C 1.506 176.104 174.600 -0.003 0.000 1.255 26 S CA 1.145 59.343 58.200 -0.004 0.000 1.083 26 S CB -0.724 62.474 63.200 -0.003 0.000 0.837 26 S HN 0.924 nan 8.310 nan 0.000 0.499 27 G N 2.848 111.647 108.800 -0.001 0.000 2.184 27 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.206 27 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.206 27 G C 0.161 175.062 174.900 0.001 0.000 0.995 27 G CA -0.097 45.004 45.100 0.001 0.000 0.651 27 G HN 0.698 nan 8.290 nan 0.000 0.511 28 S N 0.190 115.890 115.700 -0.000 0.000 2.603 28 S HA 0.536 5.001 4.470 -0.008 0.000 0.268 28 S C 0.070 174.674 174.600 0.008 0.000 1.317 28 S CA -0.117 58.084 58.200 0.001 0.000 1.012 28 S CB 2.015 65.213 63.200 -0.004 0.000 0.926 28 S HN 0.438 nan 8.310 nan 0.000 0.539 29 E N 0.354 120.562 120.200 0.013 0.000 2.199 29 E HA 0.521 4.866 4.350 -0.008 0.000 0.269 29 E C -1.667 174.949 176.600 0.028 0.000 0.899 29 E CA -0.701 55.713 56.400 0.023 0.000 0.772 29 E CB 1.273 30.991 29.700 0.029 0.000 1.155 29 E HN 0.283 nan 8.360 nan 0.000 0.408 30 L N 3.317 124.560 121.223 0.033 0.000 2.372 30 L HA 0.384 4.719 4.340 -0.008 0.000 0.274 30 L C -1.153 175.755 176.870 0.062 0.000 0.988 30 L CA -0.354 54.509 54.840 0.039 0.000 0.833 30 L CB 1.600 43.673 42.059 0.023 0.000 1.236 30 L HN 0.462 nan 8.230 nan 0.000 0.410 31 S N 5.468 121.225 115.700 0.095 0.000 2.454 31 S HA 0.827 5.292 4.470 -0.008 0.000 0.306 31 S C -0.569 174.131 174.600 0.166 0.000 1.100 31 S CA -0.790 57.507 58.200 0.162 0.000 1.087 31 S CB 1.147 64.481 63.200 0.224 0.000 1.019 31 S HN 0.570 nan 8.310 nan 0.000 0.480 32 L N 3.255 124.580 121.223 0.170 0.000 2.334 32 L HA 0.688 5.023 4.340 -0.008 0.000 0.273 32 L C -0.985 176.055 176.870 0.284 0.000 1.013 32 L CA -1.013 53.919 54.840 0.153 0.000 0.816 32 L CB 1.565 43.655 42.059 0.051 0.000 1.278 32 L HN 0.878 nan 8.230 nan 0.000 0.431 33 Y N 2.062 122.429 120.300 0.112 0.000 2.519 33 Y HA 0.572 5.116 4.550 -0.009 0.000 0.336 33 Y C -1.725 174.217 175.900 0.070 0.000 1.089 33 Y CA -0.841 57.337 58.100 0.130 0.000 1.025 33 Y CB 1.904 40.447 38.460 0.138 0.000 1.318 33 Y HN 0.620 nan 8.280 nan 0.000 0.452 34 D N 4.585 124.420 120.400 -0.941 0.000 2.722 34 D HA 0.141 4.776 4.640 -0.008 0.000 0.231 34 D C 0.406 176.303 176.300 -0.672 0.000 1.218 34 D CA -0.201 53.394 54.000 -0.674 0.000 0.753 34 D CB 1.417 42.054 40.800 -0.271 0.000 1.471 34 D HN 0.752 nan 8.370 nan 0.000 0.455 35 I N -0.003 120.309 120.570 -0.430 0.000 2.614 35 I HA 0.180 4.345 4.170 -0.008 0.000 0.258 35 I C 1.165 177.200 176.117 -0.137 0.000 1.189 35 I CA 0.317 61.483 61.300 -0.223 0.000 1.462 35 I CB -0.344 37.600 38.000 -0.093 0.000 1.092 35 I HN 0.284 nan 8.210 nan 0.000 0.442 36 A N 3.251 125.990 122.820 -0.135 0.000 2.540 36 A HA 0.161 4.476 4.320 -0.008 0.000 0.239 36 A C -0.972 176.566 177.584 -0.077 0.000 1.061 36 A CA -0.706 51.279 52.037 -0.087 0.000 0.758 36 A CB -0.499 18.453 19.000 -0.080 0.000 0.991 36 A HN 0.303 nan 8.150 nan 0.000 0.502 37 P HA -0.087 nan 4.420 nan 0.000 0.223 37 P C 1.343 178.618 177.300 -0.041 0.000 1.151 37 P CA 0.982 64.061 63.100 -0.036 0.000 0.787 37 P CB 0.006 31.692 31.700 -0.023 0.000 0.788 38 V N 0.551 120.437 119.914 -0.047 0.000 2.515 38 V HA -0.212 3.903 4.120 -0.008 0.000 0.250 38 V C 2.476 178.534 176.094 -0.060 0.000 1.058 38 V CA 2.347 64.618 62.300 -0.049 0.000 1.064 38 V CB -2.003 29.793 31.823 -0.045 0.000 0.675 38 V HN 0.168 nan 8.190 nan 0.000 0.461 39 T N 1.046 115.559 114.554 -0.070 0.000 2.515 39 T HA -0.277 4.068 4.350 -0.008 0.000 0.246 39 T C 0.132 174.784 174.700 -0.080 0.000 1.268 39 T CA 2.690 64.745 62.100 -0.076 0.000 1.136 39 T CB -2.094 66.719 68.868 -0.092 0.000 0.847 39 T HN 0.526 nan 8.240 nan 0.000 0.442 40 P HA -0.116 nan 4.420 nan 0.000 0.217 40 P C 1.688 178.921 177.300 -0.112 0.000 1.148 40 P CA 1.916 64.942 63.100 -0.124 0.000 0.828 40 P CB -0.619 31.012 31.700 -0.116 0.000 0.783 41 G N -0.143 108.604 108.800 -0.088 0.000 2.448 41 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.218 41 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.218 41 G C 1.708 176.547 174.900 -0.101 0.000 1.135 41 G CA 0.280 45.327 45.100 -0.088 0.000 0.784 41 G HN 0.173 nan 8.290 nan 0.000 0.543 42 V N 1.498 121.359 119.914 -0.088 0.000 2.343 42 V HA -0.142 3.973 4.120 -0.008 0.000 0.247 42 V C 3.287 179.322 176.094 -0.098 0.000 1.051 42 V CA 1.975 64.226 62.300 -0.082 0.000 1.036 42 V CB -0.741 31.044 31.823 -0.064 0.000 0.654 42 V HN 0.459 nan 8.190 nan 0.000 0.451 43 A N -0.092 122.665 122.820 -0.104 0.000 1.858 43 A HA -0.171 4.144 4.320 -0.008 0.000 0.216 43 A C 2.404 179.904 177.584 -0.141 0.000 1.190 43 A CA 2.144 54.115 52.037 -0.110 0.000 0.617 43 A CB -0.830 18.093 19.000 -0.128 0.000 0.827 43 A HN 0.310 nan 8.150 nan 0.000 0.443 44 V N 0.996 120.811 119.914 -0.164 0.000 2.282 44 V HA -0.302 3.813 4.120 -0.008 0.000 0.249 44 V C 2.480 178.315 176.094 -0.432 0.000 1.057 44 V CA 2.518 64.681 62.300 -0.229 0.000 1.032 44 V CB -0.872 30.845 31.823 -0.177 0.000 0.645 44 V HN 0.714 nan 8.190 nan 0.000 0.447 45 D N 0.248 120.451 120.400 -0.329 0.000 2.103 45 D HA -0.196 4.439 4.640 -0.008 0.000 0.190 45 D C 2.059 178.192 176.300 -0.279 0.000 0.997 45 D CA 1.795 55.596 54.000 -0.331 0.000 0.833 45 D CB -0.303 40.403 40.800 -0.157 0.000 0.961 45 D HN 0.395 nan 8.370 nan 0.000 0.447 46 L N 0.577 121.703 121.223 -0.162 0.000 2.131 46 L HA -0.150 4.185 4.340 -0.008 0.000 0.210 46 L C 2.532 179.366 176.870 -0.061 0.000 1.092 46 L CA 1.307 56.096 54.840 -0.085 0.000 0.759 46 L CB -0.502 41.523 42.059 -0.058 0.000 0.903 46 L HN 0.136 nan 8.230 nan 0.000 0.435 47 S N -2.013 113.629 115.700 -0.096 0.000 2.537 47 S HA -0.191 4.274 4.470 -0.008 0.000 0.240 47 S C 1.464 176.131 174.600 0.112 0.000 0.981 47 S CA 0.712 58.906 58.200 -0.011 0.000 0.948 47 S CB -0.749 62.441 63.200 -0.017 0.000 0.759 47 S HN 0.575 nan 8.310 nan 0.000 0.531 48 H N -0.054 119.007 119.070 -0.014 0.000 2.547 48 H HA 0.353 4.904 4.556 -0.008 0.000 0.266 48 H C -0.096 175.226 175.328 -0.010 0.000 0.988 48 H CA -0.220 55.821 56.048 -0.012 0.000 1.147 48 H CB 0.125 29.880 29.762 -0.012 0.000 1.365 48 H HN 0.419 nan 8.280 nan 0.000 0.589 49 I N 3.487 124.119 120.570 0.103 0.000 2.312 49 I HA 0.098 4.263 4.170 -0.008 0.000 0.291 49 I C -2.031 174.109 176.117 0.038 0.000 1.031 49 I CA -2.225 59.107 61.300 0.054 0.000 1.293 49 I CB 1.242 39.261 38.000 0.031 0.000 1.403 49 I HN -0.137 nan 8.210 nan 0.000 0.484 50 P HA 0.048 nan 4.420 nan 0.000 0.259 50 P C -0.556 176.751 177.300 0.012 0.000 1.635 50 P CA 0.048 63.158 63.100 0.017 0.000 1.199 50 P CB -0.556 31.149 31.700 0.009 0.000 1.850 51 T N -1.910 112.651 114.554 0.012 0.000 2.909 51 T HA 0.623 4.968 4.350 -0.008 0.000 0.299 51 T C 0.257 174.962 174.700 0.007 0.000 1.073 51 T CA -1.065 61.039 62.100 0.007 0.000 0.999 51 T CB 1.828 70.700 68.868 0.006 0.000 1.098 51 T HN 0.046 nan 8.240 nan 0.000 0.477 52 A N 1.890 124.713 122.820 0.005 0.000 2.958 52 A HA 0.551 4.866 4.320 -0.008 0.000 0.247 52 A C 0.114 177.701 177.584 0.005 0.000 1.679 52 A CA -0.416 51.624 52.037 0.005 0.000 1.345 52 A CB -1.069 17.932 19.000 0.003 0.000 1.013 52 A HN 0.779 nan 8.150 nan 0.000 0.641 53 V N 2.384 122.301 119.914 0.006 0.000 2.380 53 V HA 0.199 4.314 4.120 -0.008 0.000 0.286 53 V C -0.451 175.648 176.094 0.008 0.000 1.015 53 V CA -1.061 61.242 62.300 0.006 0.000 0.834 53 V CB 1.477 33.303 31.823 0.004 0.000 1.009 53 V HN 0.448 nan 8.190 nan 0.000 0.428 54 K N 4.887 125.293 120.400 0.011 0.000 2.368 54 K HA 0.518 4.833 4.320 -0.008 0.000 0.282 54 K C -0.485 176.123 176.600 0.012 0.000 1.035 54 K CA 0.091 56.386 56.287 0.012 0.000 0.973 54 K CB 1.956 34.466 32.500 0.017 0.000 0.957 54 K HN 0.688 nan 8.250 nan 0.000 0.474 55 I N 1.073 121.645 120.570 0.003 0.000 2.828 55 I HA 0.367 4.532 4.170 -0.008 0.000 0.302 55 I C -1.226 174.872 176.117 -0.032 0.000 1.101 55 I CA -0.670 60.627 61.300 -0.005 0.000 1.031 55 I CB 1.708 39.700 38.000 -0.014 0.000 1.231 55 I HN 0.432 nan 8.210 nan 0.000 0.427 56 K N 3.955 124.327 120.400 -0.047 0.000 2.546 56 K HA 0.555 4.870 4.320 -0.008 0.000 0.264 56 K C -1.128 175.338 176.600 -0.224 0.000 0.937 56 K CA -0.867 55.324 56.287 -0.161 0.000 0.833 56 K CB 2.227 34.621 32.500 -0.175 0.000 1.378 56 K HN 0.761 nan 8.250 nan 0.000 0.432 57 G N 1.169 109.738 108.800 -0.385 0.000 2.453 57 G HA2 0.808 4.763 3.960 -0.008 0.000 0.323 57 G HA3 0.808 4.763 3.960 -0.008 0.000 0.323 57 G C -1.410 173.136 174.900 -0.590 0.000 1.198 57 G CA -0.387 44.532 45.100 -0.301 0.000 0.959 57 G HN 0.278 nan 8.290 nan 0.000 0.482 58 F N 0.167 120.175 119.950 0.097 0.000 2.588 58 F HA 0.678 5.200 4.527 -0.009 0.000 0.310 58 F C 0.550 176.434 175.800 0.140 0.000 1.082 58 F CA -0.631 57.464 58.000 0.157 0.000 0.929 58 F CB 2.776 41.927 39.000 0.252 0.000 1.254 58 F HN 0.687 nan 8.300 nan 0.000 0.455 59 S N 0.460 116.344 115.700 0.307 0.000 2.811 59 S HA 1.007 5.472 4.470 -0.008 0.000 0.311 59 S C -0.163 174.578 174.600 0.234 0.000 1.152 59 S CA -0.280 57.995 58.200 0.126 0.000 0.864 59 S CB 1.675 64.892 63.200 0.028 0.000 1.226 59 S HN 1.884 nan 8.310 nan 0.000 0.541 60 G N 0.920 109.805 108.800 0.141 0.000 2.418 60 G HA2 -0.020 3.935 3.960 -0.008 0.000 0.206 60 G HA3 -0.020 3.935 3.960 -0.008 0.000 0.206 60 G C -0.057 174.967 174.900 0.208 0.000 1.202 60 G CA 0.515 45.709 45.100 0.157 0.000 1.061 60 G HN 1.060 nan 8.290 nan 0.000 0.563 61 E N -0.449 119.865 120.200 0.190 0.000 2.571 61 E HA 0.249 4.594 4.350 -0.008 0.000 0.222 61 E C 0.122 176.793 176.600 0.118 0.000 0.904 61 E CA 0.753 57.264 56.400 0.184 0.000 1.157 61 E CB 0.510 30.268 29.700 0.096 0.000 1.158 61 E HN 0.420 nan 8.360 nan 0.000 0.540 62 D N -0.089 120.340 120.400 0.049 0.000 2.456 62 D HA 0.333 4.968 4.640 -0.008 0.000 0.219 62 D C 0.564 176.684 176.300 -0.300 0.000 1.126 62 D CA 0.171 54.115 54.000 -0.095 0.000 0.890 62 D CB 1.149 41.907 40.800 -0.069 0.000 1.025 62 D HN 0.140 nan 8.370 nan 0.000 0.511 63 A N 2.981 125.452 122.820 -0.582 0.000 2.209 63 A HA -0.067 4.248 4.320 -0.008 0.000 0.212 63 A C 2.073 179.313 177.584 -0.573 0.000 1.158 63 A CA 0.919 52.334 52.037 -1.037 0.000 0.742 63 A CB -0.472 17.863 19.000 -1.110 0.000 0.790 63 A HN 0.611 nan 8.150 nan 0.000 0.472 64 T N 1.609 115.937 114.554 -0.376 0.000 2.565 64 T HA -0.174 4.171 4.350 -0.008 0.000 0.265 64 T C -0.079 174.410 174.700 -0.353 0.000 1.082 64 T CA 2.211 64.140 62.100 -0.285 0.000 1.173 64 T CB -1.292 67.457 68.868 -0.199 0.000 0.864 64 T HN 0.534 nan 8.240 nan 0.000 0.425 65 P HA -0.125 nan 4.420 nan 0.000 0.217 65 P C 1.193 178.025 177.300 -0.781 0.000 1.148 65 P CA 1.758 64.450 63.100 -0.680 0.000 0.834 65 P CB -0.151 30.945 31.700 -1.007 0.000 0.783 66 A N -0.388 121.995 122.820 -0.730 0.000 1.935 66 A HA 0.012 4.327 4.320 -0.008 0.000 0.214 66 A C 2.377 179.881 177.584 -0.133 0.000 1.178 66 A CA 0.711 52.579 52.037 -0.281 0.000 0.640 66 A CB -1.287 17.689 19.000 -0.040 0.000 0.825 66 A HN 0.123 nan 8.150 nan 0.000 0.447 67 L N -0.014 121.098 121.223 -0.186 0.000 2.291 67 L HA -0.021 4.314 4.340 -0.008 0.000 0.214 67 L C 0.390 177.212 176.870 -0.081 0.000 1.120 67 L CA 0.036 54.811 54.840 -0.109 0.000 0.799 67 L CB -0.397 41.588 42.059 -0.124 0.000 0.925 67 L HN 0.256 nan 8.230 nan 0.000 0.446 68 E N 0.893 121.029 120.200 -0.107 0.000 2.568 68 E HA -0.070 4.275 4.350 -0.008 0.000 0.262 68 E C 1.227 177.807 176.600 -0.033 0.000 0.961 68 E CA 1.038 57.396 56.400 -0.070 0.000 0.945 68 E CB 0.336 29.987 29.700 -0.081 0.000 0.924 68 E HN 0.365 nan 8.360 nan 0.000 0.467 69 G N 2.484 111.271 108.800 -0.021 0.000 2.216 69 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.269 69 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.269 69 G C 0.562 175.462 174.900 -0.000 0.000 0.981 69 G CA 0.627 45.723 45.100 -0.006 0.000 0.658 69 G HN 0.820 nan 8.290 nan 0.000 0.539 70 A N -0.070 122.748 122.820 -0.002 0.000 2.524 70 A HA 0.480 4.795 4.320 -0.008 0.000 0.250 70 A C 1.186 178.776 177.584 0.010 0.000 1.078 70 A CA 0.908 52.949 52.037 0.007 0.000 0.761 70 A CB 0.283 19.287 19.000 0.006 0.000 1.012 70 A HN 0.280 nan 8.150 nan 0.000 0.500 71 D N 1.023 121.429 120.400 0.009 0.000 2.324 71 D HA 0.128 4.763 4.640 -0.008 0.000 0.212 71 D C -0.011 176.295 176.300 0.011 0.000 0.984 71 D CA 1.148 55.152 54.000 0.007 0.000 0.885 71 D CB 0.500 41.298 40.800 -0.003 0.000 0.996 71 D HN 0.297 nan 8.370 nan 0.000 0.505 72 V N 1.328 121.247 119.914 0.009 0.000 2.709 72 V HA 0.383 4.498 4.120 -0.008 0.000 0.308 72 V C -0.360 175.754 176.094 0.034 0.000 1.062 72 V CA -0.811 61.496 62.300 0.012 0.000 0.901 72 V CB 2.858 34.666 31.823 -0.024 0.000 1.003 72 V HN -0.255 nan 8.190 nan 0.000 0.425 73 V N 5.660 125.608 119.914 0.057 0.000 2.447 73 V HA 0.479 4.594 4.120 -0.008 0.000 0.292 73 V C -0.524 175.621 176.094 0.086 0.000 1.021 73 V CA -0.401 61.939 62.300 0.066 0.000 0.850 73 V CB 1.630 33.490 31.823 0.062 0.000 1.005 73 V HN 0.670 nan 8.190 nan 0.000 0.426 74 L N 5.964 127.235 121.223 0.081 0.000 2.265 74 L HA 0.575 4.910 4.340 -0.008 0.000 0.289 74 L C -0.405 176.507 176.870 0.070 0.000 1.033 74 L CA -0.228 54.662 54.840 0.084 0.000 0.814 74 L CB 1.380 43.488 42.059 0.082 0.000 1.203 74 L HN 0.498 nan 8.230 nan 0.000 0.423 75 I N 2.960 123.565 120.570 0.059 0.000 2.307 75 I HA 0.149 4.314 4.170 -0.008 0.000 0.289 75 I C 0.652 176.784 176.117 0.024 0.000 1.021 75 I CA 0.113 61.443 61.300 0.049 0.000 1.224 75 I CB 1.380 39.407 38.000 0.045 0.000 1.376 75 I HN 0.684 nan 8.210 nan 0.000 0.470 76 S N 3.687 119.402 115.700 0.024 0.000 2.730 76 S HA 0.413 4.878 4.470 -0.008 0.000 0.244 76 S C 0.628 175.229 174.600 0.000 0.000 1.022 76 S CA -0.531 57.672 58.200 0.005 0.000 1.014 76 S CB 0.417 63.619 63.200 0.004 0.000 0.963 76 S HN 0.596 nan 8.310 nan 0.000 0.540 77 A N 0.993 123.818 122.820 0.010 0.000 2.409 77 A HA 0.740 5.055 4.320 -0.008 0.000 0.246 77 A C 1.048 178.623 177.584 -0.015 0.000 1.099 77 A CA 0.461 52.498 52.037 0.000 0.000 0.789 77 A CB -0.591 18.421 19.000 0.021 0.000 1.053 77 A HN 1.671 nan 8.150 nan 0.000 0.503 78 G N -2.580 106.206 108.800 -0.023 0.000 2.340 78 G HA2 0.449 4.404 3.960 -0.008 0.000 0.282 78 G HA3 0.449 4.404 3.960 -0.008 0.000 0.282 78 G C -1.341 173.542 174.900 -0.029 0.000 1.312 78 G CA -0.093 44.987 45.100 -0.032 0.000 0.942 78 G HN 1.650 nan 8.290 nan 0.000 0.495 79 V N 1.145 121.041 119.914 -0.029 0.000 2.658 79 V HA 0.559 4.674 4.120 -0.008 0.000 0.259 79 V C 1.246 177.330 176.094 -0.017 0.000 0.933 79 V CA 0.558 62.845 62.300 -0.022 0.000 0.871 79 V CB 0.175 31.984 31.823 -0.022 0.000 1.062 79 V HN 1.976 nan 8.190 nan 0.000 0.479 80 A N 3.925 126.736 122.820 -0.014 0.000 1.896 80 A HA -0.108 4.207 4.320 -0.008 0.000 0.220 80 A C 1.159 178.739 177.584 -0.007 0.000 1.206 80 A CA 2.154 54.185 52.037 -0.010 0.000 0.647 80 A CB -0.029 18.965 19.000 -0.009 0.000 0.828 80 A HN 0.856 nan 8.150 nan 0.000 0.455 81 R N -1.565 118.930 120.500 -0.007 0.000 2.633 81 R HA 0.542 4.877 4.340 -0.008 0.000 0.256 81 R C -2.021 174.276 176.300 -0.005 0.000 1.131 81 R CA -0.416 55.681 56.100 -0.005 0.000 0.994 81 R CB 0.235 30.533 30.300 -0.004 0.000 1.261 81 R HN 0.271 nan 8.270 nan 0.000 0.446 82 K N 2.565 122.964 120.400 -0.003 0.000 2.426 82 K HA 0.531 4.846 4.320 -0.008 0.000 0.251 82 K C -2.492 174.107 176.600 -0.001 0.000 0.941 82 K CA -2.007 54.279 56.287 -0.003 0.000 0.808 82 K CB 2.985 35.483 32.500 -0.003 0.000 1.265 82 K HN 0.485 nan 8.250 nan 0.000 0.432 83 P HA 0.023 nan 4.420 nan 0.000 0.266 83 P C 0.384 177.685 177.300 0.002 0.000 1.215 83 P CA 0.540 63.641 63.100 0.000 0.000 0.763 83 P CB 0.754 32.453 31.700 -0.001 0.000 0.806 84 G N 2.413 111.214 108.800 0.003 0.000 2.201 84 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.212 84 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.212 84 G C -0.005 174.900 174.900 0.007 0.000 0.994 84 G CA -0.280 44.822 45.100 0.005 0.000 0.644 84 G HN 0.499 nan 8.290 nan 0.000 0.508 85 M N 1.695 121.300 119.600 0.007 0.000 2.528 85 M HA 0.524 4.999 4.480 -0.008 0.000 0.321 85 M C -0.137 176.171 176.300 0.012 0.000 1.153 85 M CA -0.835 54.472 55.300 0.012 0.000 0.951 85 M CB 1.773 34.380 32.600 0.012 0.000 1.705 85 M HN 0.365 nan 8.290 nan 0.000 0.451 86 D N 1.359 121.770 120.400 0.017 0.000 2.658 86 D HA 0.386 5.021 4.640 -0.008 0.000 0.243 86 D C 0.531 176.846 176.300 0.025 0.000 1.159 86 D CA -0.559 53.450 54.000 0.016 0.000 1.084 86 D CB 0.691 41.498 40.800 0.012 0.000 1.227 86 D HN 0.524 nan 8.370 nan 0.000 0.636 87 R N 0.085 120.596 120.500 0.018 0.000 2.083 87 R HA -0.132 4.203 4.340 -0.008 0.000 0.237 87 R C 2.524 178.863 176.300 0.065 0.000 1.137 87 R CA 2.253 58.368 56.100 0.024 0.000 0.951 87 R CB -0.634 29.660 30.300 -0.010 0.000 0.851 87 R HN 0.589 nan 8.270 nan 0.000 0.434 88 S N 1.352 117.086 115.700 0.056 0.000 2.353 88 S HA -0.196 4.269 4.470 -0.008 0.000 0.222 88 S C 1.561 176.248 174.600 0.146 0.000 1.035 88 S CA 1.564 59.825 58.200 0.103 0.000 1.025 88 S CB -0.458 62.782 63.200 0.066 0.000 0.902 88 S HN 0.220 nan 8.310 nan 0.000 0.440 89 D N 1.841 122.292 120.400 0.085 0.000 2.084 89 D HA -0.032 4.603 4.640 -0.008 0.000 0.194 89 D C 2.022 178.352 176.300 0.051 0.000 0.990 89 D CA 1.020 55.057 54.000 0.062 0.000 0.826 89 D CB -0.547 40.276 40.800 0.037 0.000 0.971 89 D HN 0.253 nan 8.370 nan 0.000 0.453 90 L N 0.320 121.575 121.223 0.052 0.000 2.081 90 L HA -0.183 4.152 4.340 -0.008 0.000 0.212 90 L C 2.203 179.096 176.870 0.039 0.000 1.080 90 L CA 1.183 56.044 54.840 0.035 0.000 0.754 90 L CB -0.767 41.315 42.059 0.038 0.000 0.893 90 L HN 0.027 nan 8.230 nan 0.000 0.433 91 F N -0.024 119.889 119.950 -0.063 0.000 2.098 91 F HA -0.139 4.398 4.527 0.017 0.000 0.294 91 F C 2.467 178.180 175.800 -0.145 0.000 1.107 91 F CA 1.407 59.345 58.000 -0.103 0.000 1.234 91 F CB -0.430 38.517 39.000 -0.089 0.000 1.002 91 F HN 0.102 nan 8.300 nan 0.000 0.472 92 N N 0.568 119.160 118.700 -0.181 0.000 2.149 92 N HA -0.165 4.570 4.740 -0.008 0.000 0.188 92 N C 1.982 177.344 175.510 -0.246 0.000 1.019 92 N CA 1.707 54.608 53.050 -0.248 0.000 0.857 92 N CB -0.332 38.175 38.487 0.033 0.000 0.997 92 N HN 0.255 nan 8.380 nan 0.000 0.426 93 V N 1.919 121.738 119.914 -0.158 0.000 2.283 93 V HA -0.135 3.980 4.120 -0.008 0.000 0.243 93 V C 1.908 177.901 176.094 -0.168 0.000 1.039 93 V CA 1.213 63.446 62.300 -0.113 0.000 1.016 93 V CB -0.471 31.317 31.823 -0.058 0.000 0.650 93 V HN 0.293 nan 8.190 nan 0.000 0.449 94 N N 0.718 119.293 118.700 -0.207 0.000 2.205 94 N HA -0.141 4.594 4.740 -0.008 0.000 0.186 94 N C 1.852 177.177 175.510 -0.310 0.000 1.015 94 N CA 1.621 54.548 53.050 -0.205 0.000 0.862 94 N CB -0.371 38.017 38.487 -0.166 0.000 0.986 94 N HN 0.508 nan 8.380 nan 0.000 0.429 95 A N 0.807 123.279 122.820 -0.580 0.000 1.873 95 A HA 0.017 4.332 4.320 -0.008 0.000 0.215 95 A C 2.423 179.776 177.584 -0.385 0.000 1.186 95 A CA 1.830 53.380 52.037 -0.812 0.000 0.616 95 A CB -1.136 16.745 19.000 -1.864 0.000 0.823 95 A HN 0.346 nan 8.150 nan 0.000 0.442 96 G N -0.045 108.646 108.800 -0.181 0.000 2.408 96 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.217 96 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.217 96 G C 1.513 176.427 174.900 0.023 0.000 1.150 96 G CA 1.077 46.222 45.100 0.075 0.000 0.776 96 G HN 0.479 nan 8.290 nan 0.000 0.542 97 I N 0.440 120.990 120.570 -0.033 0.000 2.179 97 I HA -0.163 4.002 4.170 -0.008 0.000 0.242 97 I C 2.764 178.880 176.117 -0.002 0.000 1.088 97 I CA 0.572 61.866 61.300 -0.010 0.000 1.357 97 I CB -0.367 37.618 38.000 -0.024 0.000 1.051 97 I HN 0.013 nan 8.210 nan 0.000 0.409 98 V N 1.040 120.931 119.914 -0.037 0.000 2.332 98 V HA -0.326 3.789 4.120 -0.008 0.000 0.248 98 V C 2.534 178.635 176.094 0.013 0.000 1.055 98 V CA 2.025 64.311 62.300 -0.023 0.000 1.038 98 V CB -0.758 31.024 31.823 -0.067 0.000 0.651 98 V HN 0.420 nan 8.190 nan 0.000 0.450 99 K N 0.583 121.008 120.400 0.042 0.000 2.002 99 K HA -0.262 4.053 4.320 -0.008 0.000 0.209 99 K C 2.115 178.744 176.600 0.049 0.000 1.048 99 K CA 2.087 58.422 56.287 0.080 0.000 0.930 99 K CB -0.296 32.306 32.500 0.170 0.000 0.714 99 K HN 0.499 nan 8.250 nan 0.000 0.438 100 N N 0.684 119.412 118.700 0.047 0.000 2.025 100 N HA -0.194 4.541 4.740 -0.008 0.000 0.194 100 N C 1.821 177.346 175.510 0.026 0.000 1.044 100 N CA 1.879 54.950 53.050 0.034 0.000 0.851 100 N CB -0.322 38.189 38.487 0.039 0.000 1.036 100 N HN 0.196 nan 8.380 nan 0.000 0.422 101 L N -0.298 120.945 121.223 0.034 0.000 1.989 101 L HA -0.146 4.189 4.340 -0.008 0.000 0.211 101 L C 2.323 179.203 176.870 0.017 0.000 1.071 101 L CA 1.010 55.868 54.840 0.031 0.000 0.749 101 L CB -0.660 41.432 42.059 0.055 0.000 0.890 101 L HN 0.107 nan 8.230 nan 0.000 0.431 102 V N -0.486 119.443 119.914 0.025 0.000 2.568 102 V HA -0.300 3.815 4.120 -0.008 0.000 0.253 102 V C 2.427 178.534 176.094 0.021 0.000 1.072 102 V CA 1.550 63.867 62.300 0.028 0.000 1.084 102 V CB -0.569 31.273 31.823 0.032 0.000 0.676 102 V HN 0.506 nan 8.190 nan 0.000 0.469 103 Q N -0.643 119.166 119.800 0.014 0.000 2.079 103 Q HA -0.223 4.112 4.340 -0.008 0.000 0.200 103 Q C 2.411 178.408 176.000 -0.005 0.000 0.974 103 Q CA 1.605 57.412 55.803 0.007 0.000 0.840 103 Q CB -0.148 28.593 28.738 0.005 0.000 0.898 103 Q HN 0.693 nan 8.270 nan 0.000 0.430 104 Q N -0.207 119.582 119.800 -0.018 0.000 2.079 104 Q HA -0.123 4.212 4.340 -0.008 0.000 0.200 104 Q C 2.251 178.228 176.000 -0.039 0.000 0.974 104 Q CA 1.391 57.168 55.803 -0.043 0.000 0.840 104 Q CB -0.015 28.676 28.738 -0.079 0.000 0.898 104 Q HN 0.211 nan 8.270 nan 0.000 0.430 105 V N 1.386 121.286 119.914 -0.022 0.000 2.282 105 V HA -0.329 3.786 4.120 -0.008 0.000 0.249 105 V C 2.366 178.463 176.094 0.005 0.000 1.057 105 V CA 1.955 64.251 62.300 -0.007 0.000 1.032 105 V CB -1.179 30.657 31.823 0.021 0.000 0.645 105 V HN 0.414 nan 8.190 nan 0.000 0.447 106 A N -0.551 122.278 122.820 0.015 0.000 1.978 106 A HA -0.263 4.051 4.320 -0.008 0.000 0.220 106 A C 2.366 179.955 177.584 0.010 0.000 1.170 106 A CA 2.174 54.225 52.037 0.024 0.000 0.636 106 A CB -0.450 18.567 19.000 0.028 0.000 0.810 106 A HN 0.419 nan 8.150 nan 0.000 0.448 107 K N -0.998 119.398 120.400 -0.006 0.000 2.098 107 K HA -0.036 4.279 4.320 -0.008 0.000 0.203 107 K C 1.820 178.407 176.600 -0.021 0.000 1.051 107 K CA 1.877 58.156 56.287 -0.014 0.000 0.957 107 K CB -0.420 32.066 32.500 -0.024 0.000 0.738 107 K HN 0.439 nan 8.250 nan 0.000 0.447 108 T N -0.062 114.473 114.554 -0.032 0.000 2.983 108 T HA -0.013 4.332 4.350 -0.008 0.000 0.250 108 T C 1.004 175.688 174.700 -0.026 0.000 1.037 108 T CA 0.926 63.002 62.100 -0.041 0.000 1.142 108 T CB -0.020 68.806 68.868 -0.070 0.000 0.876 108 T HN 0.472 nan 8.240 nan 0.000 0.455 109 C N 2.060 121.350 119.300 -0.015 0.000 3.445 109 C HA 0.505 4.960 4.460 -0.008 0.000 0.213 109 C C -1.432 173.568 174.990 0.017 0.000 1.319 109 C CA -2.087 56.931 59.018 -0.001 0.000 1.402 109 C CB 0.479 28.217 27.740 -0.003 0.000 1.819 109 C HN 0.214 nan 8.230 nan 0.000 0.491 110 P HA -0.136 nan 4.420 nan 0.000 0.217 110 P C 0.821 178.145 177.300 0.041 0.000 1.150 110 P CA 1.602 64.723 63.100 0.035 0.000 0.832 110 P CB 0.200 31.918 31.700 0.029 0.000 0.787 111 K N -0.075 120.344 120.400 0.030 0.000 2.627 111 K HA 0.373 4.688 4.320 -0.008 0.000 0.212 111 K C 0.581 177.204 176.600 0.039 0.000 1.041 111 K CA -0.356 55.950 56.287 0.031 0.000 1.205 111 K CB 0.124 32.636 32.500 0.020 0.000 0.936 111 K HN 0.102 nan 8.250 nan 0.000 0.489 112 A N 0.488 123.338 122.820 0.050 0.000 2.312 112 A HA 0.363 4.678 4.320 -0.008 0.000 0.328 112 A C -0.112 177.530 177.584 0.097 0.000 1.158 112 A CA -0.757 51.315 52.037 0.058 0.000 0.821 112 A CB 0.696 19.724 19.000 0.046 0.000 1.170 112 A HN 0.318 nan 8.150 nan 0.000 0.490 113 C N 1.292 120.654 119.300 0.105 0.000 2.605 113 C HA 0.466 4.921 4.460 -0.008 0.000 0.404 113 C C 0.288 175.394 174.990 0.193 0.000 1.284 113 C CA 0.022 59.152 59.018 0.188 0.000 2.199 113 C CB -0.990 26.815 27.740 0.108 0.000 2.647 113 C HN 0.587 nan 8.230 nan 0.000 0.604 114 I N 2.452 123.211 120.570 0.315 0.000 2.439 114 I HA 0.390 4.555 4.170 -0.008 0.000 0.283 114 I C 0.568 176.895 176.117 0.349 0.000 1.023 114 I CA 0.142 61.600 61.300 0.263 0.000 1.100 114 I CB 1.216 39.339 38.000 0.205 0.000 1.238 114 I HN 0.829 nan 8.210 nan 0.000 0.445 115 G N 7.640 116.597 108.800 0.262 0.000 2.428 115 G HA2 0.590 4.545 3.960 -0.008 0.000 0.320 115 G HA3 0.590 4.545 3.960 -0.008 0.000 0.320 115 G C -0.413 174.540 174.900 0.088 0.000 1.098 115 G CA -0.347 44.893 45.100 0.233 0.000 0.984 115 G HN 0.498 nan 8.290 nan 0.000 0.444 116 I N 3.138 123.735 120.570 0.045 0.000 2.325 116 I HA 0.218 4.383 4.170 -0.008 0.000 0.291 116 I C 0.693 176.762 176.117 -0.081 0.000 1.019 116 I CA -0.291 61.006 61.300 -0.005 0.000 1.302 116 I CB 1.639 39.639 38.000 0.001 0.000 1.401 116 I HN 0.479 nan 8.210 nan 0.000 0.485 117 I N 3.358 123.886 120.570 -0.070 0.000 3.790 117 I HA 0.015 4.180 4.170 -0.008 0.000 0.305 117 I C 0.767 176.841 176.117 -0.071 0.000 1.253 117 I CA 0.322 61.562 61.300 -0.100 0.000 1.355 117 I CB 0.199 38.158 38.000 -0.069 0.000 1.137 117 I HN 0.473 nan 8.210 nan 0.000 0.435 118 T N 3.435 117.961 114.554 -0.048 0.000 2.871 118 T HA 0.019 4.364 4.350 -0.008 0.000 0.296 118 T C 0.313 174.988 174.700 -0.041 0.000 0.998 118 T CA 0.202 62.278 62.100 -0.040 0.000 1.162 118 T CB -0.071 68.772 68.868 -0.042 0.000 0.947 118 T HN 0.112 nan 8.240 nan 0.000 0.536 119 N N 4.045 122.732 118.700 -0.021 0.000 2.515 119 N HA 0.283 5.018 4.740 -0.008 0.000 0.279 119 N C -2.301 173.208 175.510 -0.002 0.000 1.164 119 N CA -1.684 51.365 53.050 -0.002 0.000 0.982 119 N CB 0.898 39.396 38.487 0.018 0.000 1.170 119 N HN 0.371 nan 8.380 nan 0.000 0.474 120 P HA 0.096 nan 4.420 nan 0.000 0.286 120 P C 0.925 178.212 177.300 -0.021 0.000 1.321 120 P CA -0.235 62.875 63.100 0.016 0.000 0.790 120 P CB 0.871 32.592 31.700 0.035 0.000 0.897 121 V N 3.562 123.449 119.914 -0.045 0.000 2.317 121 V HA -0.331 3.784 4.120 -0.008 0.000 0.251 121 V C 2.222 178.172 176.094 -0.240 0.000 1.065 121 V CA 2.159 64.374 62.300 -0.142 0.000 1.049 121 V CB -1.198 30.493 31.823 -0.219 0.000 0.651 121 V HN 0.502 nan 8.190 nan 0.000 0.450 122 N N 0.048 118.567 118.700 -0.302 0.000 2.094 122 N HA -0.172 4.563 4.740 -0.008 0.000 0.191 122 N C 1.994 177.525 175.510 0.036 0.000 1.023 122 N CA 2.204 55.081 53.050 -0.290 0.000 0.857 122 N CB -0.504 37.896 38.487 -0.146 0.000 1.013 122 N HN 0.678 nan 8.380 nan 0.000 0.426 123 T N -2.017 112.555 114.554 0.030 0.000 3.014 123 T HA 0.062 4.407 4.350 -0.008 0.000 0.250 123 T C 1.637 176.356 174.700 0.033 0.000 1.060 123 T CA 1.033 63.183 62.100 0.083 0.000 1.040 123 T CB -0.324 68.634 68.868 0.151 0.000 0.971 123 T HN 0.289 nan 8.240 nan 0.000 0.497 124 T N 0.390 114.935 114.554 -0.016 0.000 2.904 124 T HA 0.046 4.391 4.350 -0.008 0.000 0.267 124 T C 1.909 176.563 174.700 -0.075 0.000 1.059 124 T CA 1.013 63.077 62.100 -0.060 0.000 1.137 124 T CB -0.774 68.051 68.868 -0.072 0.000 0.879 124 T HN 0.208 nan 8.240 nan 0.000 0.467 125 V N 1.930 121.787 119.914 -0.096 0.000 2.515 125 V HA -0.047 4.068 4.120 -0.008 0.000 0.250 125 V C 3.130 178.999 176.094 -0.375 0.000 1.058 125 V CA 1.431 63.621 62.300 -0.184 0.000 1.064 125 V CB -1.298 30.445 31.823 -0.133 0.000 0.675 125 V HN 0.655 nan 8.190 nan 0.000 0.461 126 A N 0.176 122.775 122.820 -0.367 0.000 1.873 126 A HA -0.129 4.186 4.320 -0.008 0.000 0.215 126 A C 2.163 179.726 177.584 -0.036 0.000 1.186 126 A CA 1.665 53.566 52.037 -0.228 0.000 0.616 126 A CB -0.484 18.538 19.000 0.037 0.000 0.823 126 A HN 0.477 nan 8.150 nan 0.000 0.442 127 I N -0.026 120.543 120.570 -0.002 0.000 2.208 127 I HA -0.325 3.840 4.170 -0.008 0.000 0.245 127 I C 2.962 179.083 176.117 0.007 0.000 1.097 127 I CA 1.132 62.464 61.300 0.054 0.000 1.363 127 I CB -0.392 37.644 38.000 0.060 0.000 1.051 127 I HN 0.372 nan 8.210 nan 0.000 0.413 128 A N 0.802 123.602 122.820 -0.034 0.000 1.902 128 A HA -0.174 4.141 4.320 -0.008 0.000 0.217 128 A C 2.572 180.110 177.584 -0.076 0.000 1.181 128 A CA 1.942 53.963 52.037 -0.027 0.000 0.623 128 A CB -0.858 18.136 19.000 -0.011 0.000 0.818 128 A HN 0.437 nan 8.150 nan 0.000 0.443 129 A N -0.376 122.356 122.820 -0.146 0.000 1.858 129 A HA -0.171 4.144 4.320 -0.008 0.000 0.216 129 A C 1.933 179.254 177.584 -0.438 0.000 1.190 129 A CA 1.791 53.565 52.037 -0.440 0.000 0.617 129 A CB -0.536 18.338 19.000 -0.211 0.000 0.827 129 A HN 0.436 nan 8.150 nan 0.000 0.443 130 E N -0.097 119.996 120.200 -0.179 0.000 2.118 130 E HA -0.133 4.212 4.350 -0.008 0.000 0.195 130 E C 2.213 178.763 176.600 -0.083 0.000 0.992 130 E CA 1.365 57.702 56.400 -0.106 0.000 0.804 130 E CB -0.685 29.008 29.700 -0.012 0.000 0.741 130 E HN 0.412 nan 8.360 nan 0.000 0.458 131 V N 1.315 121.195 119.914 -0.057 0.000 2.307 131 V HA -0.211 3.904 4.120 -0.008 0.000 0.245 131 V C 2.552 178.631 176.094 -0.025 0.000 1.045 131 V CA 1.271 63.557 62.300 -0.023 0.000 1.024 131 V CB -0.517 31.308 31.823 0.004 0.000 0.651 131 V HN 0.191 nan 8.190 nan 0.000 0.449 132 L N -0.520 120.679 121.223 -0.040 0.000 2.131 132 L HA -0.199 4.136 4.340 -0.008 0.000 0.210 132 L C 2.560 179.455 176.870 0.041 0.000 1.092 132 L CA 1.577 56.436 54.840 0.032 0.000 0.759 132 L CB -0.535 41.605 42.059 0.135 0.000 0.903 132 L HN 0.323 nan 8.230 nan 0.000 0.435 133 K N -0.333 120.022 120.400 -0.076 0.000 2.025 133 K HA -0.125 4.190 4.320 -0.008 0.000 0.207 133 K C 2.165 178.774 176.600 0.015 0.000 1.049 133 K CA 0.889 57.166 56.287 -0.016 0.000 0.933 133 K CB 0.025 32.463 32.500 -0.104 0.000 0.714 133 K HN 0.086 nan 8.250 nan 0.000 0.438 134 K N 0.656 121.053 120.400 -0.006 0.000 2.057 134 K HA -0.082 4.233 4.320 -0.008 0.000 0.207 134 K C 1.988 178.596 176.600 0.014 0.000 1.049 134 K CA 1.377 57.665 56.287 0.002 0.000 0.931 134 K CB -0.421 32.074 32.500 -0.008 0.000 0.714 134 K HN 0.138 nan 8.250 nan 0.000 0.440 135 A N 0.572 123.404 122.820 0.020 0.000 2.248 135 A HA 0.141 4.456 4.320 -0.008 0.000 0.210 135 A C 1.293 178.899 177.584 0.037 0.000 1.174 135 A CA 1.042 53.094 52.037 0.025 0.000 0.750 135 A CB -0.709 18.308 19.000 0.028 0.000 0.780 135 A HN 0.404 nan 8.150 nan 0.000 0.478 136 G N -1.108 107.722 108.800 0.049 0.000 2.305 136 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.287 136 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.287 136 G C 0.684 175.625 174.900 0.069 0.000 1.036 136 G CA 1.029 46.164 45.100 0.059 0.000 0.887 136 G HN 1.724 nan 8.290 nan 0.000 0.505 137 V N -4.399 115.573 119.914 0.097 0.000 3.382 137 V HA 0.495 4.610 4.120 -0.008 0.000 0.296 137 V C 1.013 177.192 176.094 0.141 0.000 1.529 137 V CA -0.268 62.087 62.300 0.091 0.000 1.048 137 V CB -0.514 31.351 31.823 0.070 0.000 0.878 137 V HN 0.607 nan 8.190 nan 0.000 0.442 138 Y N 2.635 122.949 120.300 0.023 0.000 2.757 138 Y HA 0.326 4.872 4.550 -0.007 0.000 0.344 138 Y C 0.119 176.032 175.900 0.022 0.000 1.263 138 Y CA 0.802 58.919 58.100 0.028 0.000 1.493 138 Y CB 0.487 38.967 38.460 0.033 0.000 1.342 138 Y HN 0.514 nan 8.280 nan 0.000 0.627 139 D N 4.186 124.201 120.400 -0.642 0.000 2.312 139 D HA 0.059 4.694 4.640 -0.008 0.000 0.229 139 D C 0.123 175.960 176.300 -0.773 0.000 1.337 139 D CA -0.344 53.323 54.000 -0.556 0.000 0.964 139 D CB 0.561 41.243 40.800 -0.197 0.000 1.456 139 D HN 0.734 nan 8.370 nan 0.000 0.547 140 K N 1.829 121.658 120.400 -0.952 0.000 2.362 140 K HA -0.126 4.189 4.320 -0.008 0.000 0.202 140 K C 0.688 177.093 176.600 -0.326 0.000 1.045 140 K CA 0.942 56.896 56.287 -0.556 0.000 0.936 140 K CB 0.082 32.401 32.500 -0.301 0.000 0.747 140 K HN 0.110 nan 8.250 nan 0.000 0.467 141 N N 1.027 119.562 118.700 -0.275 0.000 2.463 141 N HA -0.013 4.722 4.740 -0.008 0.000 0.181 141 N C 0.445 175.860 175.510 -0.159 0.000 1.078 141 N CA 0.753 53.689 53.050 -0.191 0.000 0.902 141 N CB 0.343 38.782 38.487 -0.079 0.000 0.970 141 N HN 0.379 nan 8.380 nan 0.000 0.451 142 K N 0.355 120.691 120.400 -0.107 0.000 2.455 142 K HA 0.201 4.516 4.320 -0.008 0.000 0.206 142 K C -0.546 176.160 176.600 0.177 0.000 1.027 142 K CA -0.218 56.169 56.287 0.166 0.000 1.113 142 K CB 0.774 33.363 32.500 0.149 0.000 0.850 142 K HN -0.078 nan 8.250 nan 0.000 0.503 143 L N 1.041 122.173 121.223 -0.150 0.000 2.319 143 L HA 0.512 4.847 4.340 -0.008 0.000 0.281 143 L C -1.505 175.234 176.870 -0.218 0.000 1.005 143 L CA -0.518 54.344 54.840 0.036 0.000 0.828 143 L CB 0.515 42.685 42.059 0.186 0.000 1.227 143 L HN -0.132 nan 8.230 nan 0.000 0.415 144 F N 2.443 122.472 119.950 0.130 0.000 2.576 144 F HA 0.770 5.292 4.527 -0.008 0.000 0.313 144 F C 0.744 176.542 175.800 -0.003 0.000 1.078 144 F CA -0.948 57.114 58.000 0.103 0.000 0.921 144 F CB 2.213 41.342 39.000 0.214 0.000 1.232 144 F HN 0.522 nan 8.300 nan 0.000 0.459 145 G N 1.209 110.103 108.800 0.158 0.000 2.384 145 G HA2 0.511 4.466 3.960 -0.008 0.000 0.316 145 G HA3 0.511 4.466 3.960 -0.008 0.000 0.316 145 G C -1.145 173.617 174.900 -0.230 0.000 1.160 145 G CA -0.641 44.459 45.100 -0.000 0.000 0.936 145 G HN 0.484 nan 8.290 nan 0.000 0.455 146 V N 3.187 122.854 119.914 -0.411 0.000 2.403 146 V HA 0.124 4.239 4.120 -0.008 0.000 0.265 146 V C 1.513 177.271 176.094 -0.559 0.000 1.034 146 V CA 0.926 62.838 62.300 -0.646 0.000 1.036 146 V CB 0.318 31.794 31.823 -0.578 0.000 1.032 146 V HN 0.935 nan 8.190 nan 0.000 0.478 147 T N -0.704 113.570 114.554 -0.466 0.000 3.044 147 T HA -0.045 4.300 4.350 -0.008 0.000 0.260 147 T C 1.581 176.158 174.700 -0.204 0.000 1.019 147 T CA 0.454 62.293 62.100 -0.436 0.000 0.921 147 T CB 0.024 68.757 68.868 -0.226 0.000 1.053 147 T HN 0.541 nan 8.240 nan 0.000 0.533 148 T N 2.846 117.292 114.554 -0.179 0.000 2.751 148 T HA -0.150 4.195 4.350 -0.008 0.000 0.268 148 T C 1.593 176.273 174.700 -0.033 0.000 1.045 148 T CA 1.438 63.503 62.100 -0.058 0.000 1.142 148 T CB -0.574 68.291 68.868 -0.005 0.000 0.851 148 T HN 0.261 nan 8.240 nan 0.000 0.474 149 L N 1.674 122.874 121.223 -0.038 0.000 2.079 149 L HA -0.089 4.246 4.340 -0.008 0.000 0.210 149 L C 1.773 178.650 176.870 0.012 0.000 1.081 149 L CA 1.800 56.641 54.840 0.001 0.000 0.752 149 L CB -0.718 41.367 42.059 0.042 0.000 0.896 149 L HN 0.121 nan 8.230 nan 0.000 0.433 150 D N -0.641 119.791 120.400 0.053 0.000 2.219 150 D HA -0.125 4.510 4.640 -0.008 0.000 0.205 150 D C 2.312 178.608 176.300 -0.007 0.000 0.970 150 D CA 1.358 55.378 54.000 0.033 0.000 0.851 150 D CB 0.121 40.959 40.800 0.063 0.000 0.943 150 D HN 0.448 nan 8.370 nan 0.000 0.488 151 I N 1.431 121.995 120.570 -0.010 0.000 2.193 151 I HA -0.172 3.993 4.170 -0.008 0.000 0.240 151 I C 2.648 178.740 176.117 -0.041 0.000 1.084 151 I CA 0.672 61.964 61.300 -0.014 0.000 1.365 151 I CB -0.307 37.694 38.000 0.002 0.000 1.064 151 I HN -0.015 nan 8.210 nan 0.000 0.410 152 I N -1.252 119.286 120.570 -0.053 0.000 2.394 152 I HA -0.242 3.923 4.170 -0.008 0.000 0.251 152 I C 2.574 178.587 176.117 -0.172 0.000 1.136 152 I CA 1.357 62.608 61.300 -0.082 0.000 1.425 152 I CB -0.768 37.194 38.000 -0.064 0.000 1.079 152 I HN 0.209 nan 8.210 nan 0.000 0.425 153 C N 1.223 120.394 119.300 -0.216 0.000 2.429 153 C HA -0.105 4.350 4.460 -0.008 0.000 0.277 153 C C 3.241 177.913 174.990 -0.530 0.000 1.262 153 C CA 1.616 60.352 59.018 -0.469 0.000 1.733 153 C CB -1.019 26.524 27.740 -0.328 0.000 2.010 153 C HN 0.633 nan 8.230 nan 0.000 0.483 154 S N 1.522 117.113 115.700 -0.180 0.000 2.356 154 S HA -0.156 4.309 4.470 -0.008 0.000 0.223 154 S C 1.614 176.201 174.600 -0.021 0.000 1.032 154 S CA 1.495 59.679 58.200 -0.027 0.000 1.005 154 S CB -0.468 62.740 63.200 0.012 0.000 0.867 154 S HN 0.629 nan 8.310 nan 0.000 0.449 155 N N 1.188 119.858 118.700 -0.049 0.000 2.149 155 N HA -0.071 4.664 4.740 -0.008 0.000 0.188 155 N C 1.740 177.238 175.510 -0.020 0.000 1.019 155 N CA 1.500 54.542 53.050 -0.012 0.000 0.857 155 N CB -0.959 37.517 38.487 -0.020 0.000 0.997 155 N HN 0.347 nan 8.380 nan 0.000 0.426 156 T N 0.730 115.211 114.554 -0.122 0.000 2.770 156 T HA 0.023 4.368 4.350 -0.008 0.000 0.263 156 T C 1.484 176.202 174.700 0.029 0.000 1.039 156 T CA 0.624 62.660 62.100 -0.107 0.000 1.142 156 T CB -0.242 68.486 68.868 -0.235 0.000 0.868 156 T HN 0.057 nan 8.240 nan 0.000 0.435 157 F N 1.329 121.302 119.950 0.039 0.000 2.134 157 F HA -0.038 4.483 4.527 -0.010 0.000 0.299 157 F C 2.524 178.373 175.800 0.081 0.000 1.097 157 F CA -0.106 57.921 58.000 0.045 0.000 1.264 157 F CB -1.469 37.549 39.000 0.029 0.000 1.001 157 F HN -0.027 nan 8.300 nan 0.000 0.479 158 V N 0.089 120.179 119.914 0.293 0.000 2.343 158 V HA -0.280 3.835 4.120 -0.008 0.000 0.247 158 V C 2.635 178.860 176.094 0.218 0.000 1.051 158 V CA 1.602 64.085 62.300 0.305 0.000 1.036 158 V CB -1.476 30.531 31.823 0.305 0.000 0.654 158 V HN 0.342 nan 8.190 nan 0.000 0.451 159 A N 1.121 124.030 122.820 0.148 0.000 1.865 159 A HA -0.297 4.018 4.320 -0.008 0.000 0.217 159 A C 2.240 179.876 177.584 0.086 0.000 1.191 159 A CA 2.222 54.316 52.037 0.095 0.000 0.623 159 A CB -0.585 18.452 19.000 0.062 0.000 0.826 159 A HN 0.789 nan 8.150 nan 0.000 0.444 160 E N -0.481 119.782 120.200 0.105 0.000 2.051 160 E HA -0.195 4.150 4.350 -0.008 0.000 0.192 160 E C 1.913 178.560 176.600 0.079 0.000 0.991 160 E CA 1.366 57.819 56.400 0.088 0.000 0.799 160 E CB -0.621 29.143 29.700 0.106 0.000 0.748 160 E HN 0.383 nan 8.360 nan 0.000 0.449 161 L N 0.930 122.218 121.223 0.108 0.000 2.081 161 L HA -0.122 4.213 4.340 -0.008 0.000 0.212 161 L C 1.458 178.356 176.870 0.046 0.000 1.080 161 L CA 1.782 56.675 54.840 0.088 0.000 0.754 161 L CB -0.048 42.095 42.059 0.140 0.000 0.893 161 L HN -0.035 nan 8.230 nan 0.000 0.433 162 K N 0.055 120.475 120.400 0.034 0.000 2.498 162 K HA 0.342 4.657 4.320 -0.008 0.000 0.207 162 K C 0.650 177.238 176.600 -0.020 0.000 1.033 162 K CA 0.483 56.750 56.287 -0.034 0.000 1.138 162 K CB -0.246 32.182 32.500 -0.121 0.000 0.860 162 K HN 0.321 nan 8.250 nan 0.000 0.490 163 G N 2.933 111.737 108.800 0.006 0.000 2.372 163 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.290 163 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.290 163 G C -0.145 174.757 174.900 0.003 0.000 0.965 163 G CA 0.605 45.709 45.100 0.006 0.000 1.263 163 G HN 0.103 nan 8.290 nan 0.000 0.498 164 K N -0.567 119.841 120.400 0.014 0.000 2.349 164 K HA 0.490 4.805 4.320 -0.008 0.000 0.243 164 K C 0.056 176.667 176.600 0.019 0.000 1.058 164 K CA -0.951 55.344 56.287 0.013 0.000 0.871 164 K CB 0.888 33.398 32.500 0.017 0.000 1.337 164 K HN 0.202 nan 8.250 nan 0.000 0.469 165 Q N 2.710 122.520 119.800 0.017 0.000 2.349 165 Q HA 0.172 4.507 4.340 -0.008 0.000 0.254 165 Q C -1.676 174.336 176.000 0.019 0.000 0.980 165 Q CA -1.726 54.086 55.803 0.016 0.000 0.924 165 Q CB 1.029 29.774 28.738 0.011 0.000 1.209 165 Q HN 0.252 nan 8.270 nan 0.000 0.445 166 P HA -0.215 nan 4.420 nan 0.000 0.218 166 P C 0.931 178.238 177.300 0.011 0.000 1.147 166 P CA 1.473 64.582 63.100 0.016 0.000 0.827 166 P CB 0.279 31.983 31.700 0.007 0.000 0.778 167 G N -0.265 108.541 108.800 0.009 0.000 2.511 167 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.217 167 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.217 167 G C 1.519 176.426 174.900 0.013 0.000 1.133 167 G CA 0.156 45.261 45.100 0.008 0.000 0.792 167 G HN 0.210 nan 8.290 nan 0.000 0.539 168 E N 0.233 120.443 120.200 0.017 0.000 2.230 168 E HA 0.039 4.384 4.350 -0.008 0.000 0.192 168 E C 0.749 177.366 176.600 0.029 0.000 0.987 168 E CA 0.078 56.490 56.400 0.020 0.000 0.841 168 E CB 0.147 29.858 29.700 0.018 0.000 0.783 168 E HN 0.208 nan 8.360 nan 0.000 0.481 169 V N 2.614 122.549 119.914 0.035 0.000 2.455 169 V HA 0.121 4.236 4.120 -0.008 0.000 0.273 169 V C 0.081 176.202 176.094 0.045 0.000 1.045 169 V CA -0.208 62.123 62.300 0.052 0.000 0.976 169 V CB 0.967 32.834 31.823 0.072 0.000 0.993 169 V HN -0.000 nan 8.190 nan 0.000 0.475 170 E N 4.680 124.910 120.200 0.049 0.000 2.331 170 E HA 0.399 4.744 4.350 -0.008 0.000 0.243 170 E C -1.120 175.510 176.600 0.049 0.000 0.925 170 E CA -0.400 56.025 56.400 0.041 0.000 0.760 170 E CB 1.439 31.160 29.700 0.035 0.000 1.254 170 E HN 0.431 nan 8.360 nan 0.000 0.419 171 V N 6.990 126.930 119.914 0.045 0.000 2.432 171 V HA 0.395 4.510 4.120 -0.008 0.000 0.271 171 V C -1.870 174.242 176.094 0.029 0.000 1.046 171 V CA -1.526 60.799 62.300 0.042 0.000 0.945 171 V CB 0.999 32.843 31.823 0.036 0.000 0.992 171 V HN 0.616 nan 8.190 nan 0.000 0.471 172 P HA 0.311 nan 4.420 nan 0.000 0.281 172 P C -0.913 176.392 177.300 0.008 0.000 1.252 172 P CA -0.105 63.010 63.100 0.025 0.000 0.778 172 P CB 1.609 33.330 31.700 0.035 0.000 0.895 173 V N 5.223 125.136 119.914 -0.002 0.000 2.604 173 V HA 0.528 4.643 4.120 -0.008 0.000 0.305 173 V C 0.676 176.736 176.094 -0.057 0.000 1.043 173 V CA -0.670 61.615 62.300 -0.025 0.000 0.888 173 V CB 1.642 33.454 31.823 -0.018 0.000 0.995 173 V HN 0.534 nan 8.190 nan 0.000 0.429 174 I N 0.898 121.406 120.570 -0.104 0.000 3.322 174 I HA 1.070 5.235 4.170 -0.008 0.000 0.313 174 I C 0.580 176.481 176.117 -0.360 0.000 1.129 174 I CA -0.136 61.027 61.300 -0.227 0.000 0.963 174 I CB 2.159 40.058 38.000 -0.167 0.000 1.273 174 I HN 0.940 nan 8.210 nan 0.000 0.473 175 G N 1.065 109.358 108.800 -0.844 0.000 2.826 175 G HA2 0.154 4.109 3.960 -0.008 0.000 0.233 175 G HA3 0.154 4.109 3.960 -0.008 0.000 0.233 175 G C -0.036 174.615 174.900 -0.414 0.000 1.296 175 G CA -0.120 44.536 45.100 -0.740 0.000 1.001 175 G HN 1.495 nan 8.290 nan 0.000 0.576 176 G N -1.930 106.766 108.800 -0.174 0.000 3.175 176 G HA2 0.568 4.523 3.960 -0.008 0.000 0.255 176 G HA3 0.568 4.523 3.960 -0.008 0.000 0.255 176 G C -0.695 174.120 174.900 -0.142 0.000 1.352 176 G CA 0.537 45.545 45.100 -0.153 0.000 1.037 176 G HN 1.301 nan 8.290 nan 0.000 0.556 177 H N -0.416 118.462 119.070 -0.320 0.000 2.500 177 H HA 0.538 5.089 4.556 -0.009 0.000 0.243 177 H C -0.458 174.766 175.328 -0.174 0.000 1.318 177 H CA -0.352 55.549 56.048 -0.245 0.000 1.077 177 H CB -0.222 29.360 29.762 -0.300 0.000 1.748 177 H HN 0.553 nan 8.280 nan 0.000 0.556 178 S N -0.849 114.698 115.700 -0.255 0.000 2.590 178 S HA 0.463 4.928 4.470 -0.008 0.000 0.286 178 S C 0.921 175.435 174.600 -0.144 0.000 1.147 178 S CA -0.402 57.665 58.200 -0.223 0.000 0.963 178 S CB 0.789 63.895 63.200 -0.157 0.000 1.124 178 S HN 0.668 nan 8.310 nan 0.000 0.458 179 G N 2.826 111.547 108.800 -0.133 0.000 2.740 179 G HA2 -0.433 3.522 3.960 -0.008 0.000 0.365 179 G HA3 -0.433 3.522 3.960 -0.008 0.000 0.365 179 G C 1.247 176.106 174.900 -0.067 0.000 1.135 179 G CA 2.638 47.687 45.100 -0.085 0.000 0.948 179 G HN 2.122 nan 8.290 nan 0.000 0.629 180 V N -0.933 118.949 119.914 -0.054 0.000 2.719 180 V HA 0.121 4.236 4.120 -0.008 0.000 0.252 180 V C 2.844 178.910 176.094 -0.046 0.000 1.065 180 V CA 2.837 65.111 62.300 -0.044 0.000 1.086 180 V CB -1.057 30.747 31.823 -0.030 0.000 0.700 180 V HN 1.348 nan 8.190 nan 0.000 0.467 181 T N -1.494 113.030 114.554 -0.049 0.000 3.160 181 T HA 0.238 4.583 4.350 -0.008 0.000 0.257 181 T C 0.664 175.320 174.700 -0.075 0.000 1.147 181 T CA 0.277 62.352 62.100 -0.041 0.000 1.064 181 T CB -0.890 67.960 68.868 -0.029 0.000 0.949 181 T HN 0.487 nan 8.240 nan 0.000 0.526 182 I N 2.110 122.631 120.570 -0.083 0.000 2.322 182 I HA 0.356 4.521 4.170 -0.008 0.000 0.292 182 I C -0.627 175.446 176.117 -0.074 0.000 1.060 182 I CA -0.848 60.402 61.300 -0.083 0.000 1.309 182 I CB 1.166 39.118 38.000 -0.081 0.000 1.415 182 I HN 0.131 nan 8.210 nan 0.000 0.492 183 L N 10.856 132.027 121.223 -0.086 0.000 2.353 183 L HA 0.579 4.914 4.340 -0.008 0.000 0.270 183 L C -2.527 174.305 176.870 -0.063 0.000 1.003 183 L CA -1.960 52.830 54.840 -0.084 0.000 0.862 183 L CB 1.212 43.213 42.059 -0.096 0.000 1.221 183 L HN 0.245 nan 8.230 nan 0.000 0.430 184 P HA 0.210 nan 4.420 nan 0.000 0.287 184 P C -0.767 176.515 177.300 -0.030 0.000 1.281 184 P CA -0.256 62.827 63.100 -0.028 0.000 0.781 184 P CB 1.142 32.835 31.700 -0.013 0.000 0.903 185 L N 4.935 126.144 121.223 -0.023 0.000 2.422 185 L HA 0.233 4.568 4.340 -0.008 0.000 0.256 185 L C 1.650 178.509 176.870 -0.018 0.000 1.202 185 L CA -0.376 54.459 54.840 -0.008 0.000 1.119 185 L CB -0.272 41.793 42.059 0.010 0.000 1.383 185 L HN 0.296 nan 8.230 nan 0.000 0.411 186 L N 0.284 121.456 121.223 -0.086 0.000 2.549 186 L HA -0.141 4.194 4.340 -0.008 0.000 0.229 186 L C 2.418 179.287 176.870 -0.002 0.000 1.158 186 L CA 0.898 55.601 54.840 -0.228 0.000 0.842 186 L CB -0.366 41.307 42.059 -0.644 0.000 0.952 186 L HN 0.712 nan 8.230 nan 0.000 0.452 187 S N -1.182 114.553 115.700 0.058 0.000 2.458 187 S HA -0.082 4.383 4.470 -0.008 0.000 0.223 187 S C 1.601 176.269 174.600 0.112 0.000 1.019 187 S CA -0.062 58.207 58.200 0.116 0.000 0.937 187 S CB -0.060 63.197 63.200 0.095 0.000 0.788 187 S HN 0.505 nan 8.310 nan 0.000 0.511 188 Q N 1.143 120.995 119.800 0.086 0.000 2.322 188 Q HA 0.263 4.598 4.340 -0.008 0.000 0.203 188 Q C -0.630 175.426 176.000 0.093 0.000 0.923 188 Q CA -0.063 55.788 55.803 0.079 0.000 0.949 188 Q CB 0.297 29.071 28.738 0.060 0.000 1.039 188 Q HN 0.349 nan 8.270 nan 0.000 0.496 189 V N 4.811 124.806 119.914 0.135 0.000 2.322 189 V HA 0.146 4.261 4.120 -0.008 0.000 0.258 189 V C -1.792 174.387 176.094 0.142 0.000 1.074 189 V CA -1.474 60.922 62.300 0.160 0.000 0.909 189 V CB 0.031 32.015 31.823 0.268 0.000 1.090 189 V HN 0.157 nan 8.190 nan 0.000 0.486 190 P HA 0.238 nan 4.420 nan 0.000 0.268 190 P C 0.886 178.215 177.300 0.048 0.000 1.204 190 P CA 0.990 64.129 63.100 0.064 0.000 0.768 190 P CB 1.352 33.082 31.700 0.050 0.000 0.842 191 G N 1.145 109.961 108.800 0.026 0.000 2.254 191 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.225 191 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.225 191 G C -0.237 174.641 174.900 -0.037 0.000 1.003 191 G CA 0.045 45.145 45.100 0.001 0.000 0.622 191 G HN 0.622 nan 8.290 nan 0.000 0.507 192 V N 0.538 120.421 119.914 -0.052 0.000 3.007 192 V HA 0.806 4.921 4.120 -0.008 0.000 0.311 192 V C -0.360 175.607 176.094 -0.212 0.000 1.120 192 V CA -0.306 61.875 62.300 -0.198 0.000 0.980 192 V CB 2.148 33.761 31.823 -0.350 0.000 1.033 192 V HN 0.455 nan 8.190 nan 0.000 0.429 193 S N 2.589 118.100 115.700 -0.316 0.000 2.532 193 S HA 0.820 5.285 4.470 -0.008 0.000 0.299 193 S C -1.125 173.309 174.600 -0.278 0.000 1.105 193 S CA -0.366 57.749 58.200 -0.140 0.000 1.018 193 S CB 1.167 64.344 63.200 -0.039 0.000 1.021 193 S HN 0.423 nan 8.310 nan 0.000 0.483 194 F N 0.891 120.848 119.950 0.011 0.000 2.470 194 F HA 0.530 5.053 4.527 -0.006 0.000 0.329 194 F C 1.195 176.986 175.800 -0.014 0.000 1.072 194 F CA -0.853 57.148 58.000 0.001 0.000 0.989 194 F CB 0.679 39.682 39.000 0.005 0.000 1.193 194 F HN 0.295 nan 8.300 nan 0.000 0.481 195 T N 0.619 115.266 114.554 0.156 0.000 2.828 195 T HA 0.034 4.379 4.350 -0.008 0.000 0.290 195 T C 1.235 175.951 174.700 0.028 0.000 1.019 195 T CA -0.441 61.697 62.100 0.063 0.000 1.031 195 T CB 0.867 69.752 68.868 0.028 0.000 1.001 195 T HN 0.553 nan 8.240 nan 0.000 0.531 196 E N 0.595 120.780 120.200 -0.025 0.000 2.204 196 E HA -0.149 4.196 4.350 -0.008 0.000 0.195 196 E C 1.930 178.442 176.600 -0.147 0.000 0.990 196 E CA 1.155 57.491 56.400 -0.106 0.000 0.821 196 E CB 0.135 29.777 29.700 -0.095 0.000 0.750 196 E HN 0.484 nan 8.360 nan 0.000 0.477 197 Q N 0.807 120.558 119.800 -0.081 0.000 2.062 197 Q HA -0.076 4.258 4.340 -0.008 0.000 0.196 197 Q C 1.736 177.696 176.000 -0.066 0.000 0.967 197 Q CA 1.473 57.229 55.803 -0.079 0.000 0.832 197 Q CB 0.021 28.732 28.738 -0.045 0.000 0.899 197 Q HN 0.285 nan 8.270 nan 0.000 0.442 198 E N -0.758 119.433 120.200 -0.014 0.000 2.051 198 E HA -0.160 4.185 4.350 -0.008 0.000 0.192 198 E C 1.997 178.585 176.600 -0.020 0.000 0.991 198 E CA 1.515 57.931 56.400 0.028 0.000 0.799 198 E CB -0.106 29.678 29.700 0.140 0.000 0.748 198 E HN 0.157 nan 8.360 nan 0.000 0.449 199 V N 1.765 121.643 119.914 -0.059 0.000 2.287 199 V HA -0.323 3.792 4.120 -0.008 0.000 0.248 199 V C 2.456 178.430 176.094 -0.199 0.000 1.053 199 V CA 1.909 64.114 62.300 -0.158 0.000 1.027 199 V CB -0.937 30.766 31.823 -0.201 0.000 0.646 199 V HN 0.341 nan 8.190 nan 0.000 0.447 200 A N 0.058 122.701 122.820 -0.295 0.000 1.903 200 A HA -0.318 3.997 4.320 -0.008 0.000 0.219 200 A C 2.013 179.538 177.584 -0.097 0.000 1.191 200 A CA 2.455 54.328 52.037 -0.273 0.000 0.638 200 A CB -0.618 18.245 19.000 -0.229 0.000 0.823 200 A HN 0.637 nan 8.150 nan 0.000 0.451 201 D N -0.514 119.835 120.400 -0.086 0.000 2.201 201 D HA 0.016 4.651 4.640 -0.008 0.000 0.209 201 D C 1.991 178.245 176.300 -0.078 0.000 0.961 201 D CA 0.656 54.614 54.000 -0.069 0.000 0.861 201 D CB -0.345 40.412 40.800 -0.072 0.000 0.997 201 D HN 0.412 nan 8.370 nan 0.000 0.486 202 L N 1.130 122.307 121.223 -0.077 0.000 2.187 202 L HA -0.149 4.186 4.340 -0.008 0.000 0.213 202 L C 2.396 179.239 176.870 -0.044 0.000 1.100 202 L CA 0.966 55.755 54.840 -0.086 0.000 0.765 202 L CB -0.365 41.653 42.059 -0.069 0.000 0.904 202 L HN 0.043 nan 8.230 nan 0.000 0.437 203 T N -0.274 114.278 114.554 -0.003 0.000 2.770 203 T HA -0.162 4.183 4.350 -0.008 0.000 0.263 203 T C 1.804 176.522 174.700 0.030 0.000 1.039 203 T CA 1.555 63.688 62.100 0.055 0.000 1.142 203 T CB -0.028 68.954 68.868 0.189 0.000 0.868 203 T HN 0.473 nan 8.240 nan 0.000 0.435 204 K N 1.575 121.980 120.400 0.009 0.000 2.057 204 K HA -0.064 4.251 4.320 -0.008 0.000 0.207 204 K C 2.331 178.907 176.600 -0.040 0.000 1.049 204 K CA 1.113 57.394 56.287 -0.010 0.000 0.931 204 K CB -0.250 32.239 32.500 -0.019 0.000 0.714 204 K HN 0.165 nan 8.250 nan 0.000 0.440 205 R N 0.861 121.302 120.500 -0.099 0.000 2.080 205 R HA -0.053 4.282 4.340 -0.008 0.000 0.236 205 R C 2.485 178.771 176.300 -0.024 0.000 1.137 205 R CA 2.073 58.060 56.100 -0.188 0.000 0.943 205 R CB -0.601 29.403 30.300 -0.493 0.000 0.846 205 R HN 0.243 nan 8.270 nan 0.000 0.431 206 I N 0.863 121.483 120.570 0.082 0.000 2.286 206 I HA -0.301 3.864 4.170 -0.008 0.000 0.248 206 I C 2.264 178.441 176.117 0.100 0.000 1.115 206 I CA 1.430 62.873 61.300 0.239 0.000 1.392 206 I CB -0.262 37.852 38.000 0.190 0.000 1.065 206 I HN 0.293 nan 8.210 nan 0.000 0.418 207 Q N 0.320 120.140 119.800 0.034 0.000 2.230 207 Q HA -0.047 4.288 4.340 -0.008 0.000 0.202 207 Q C 0.636 176.622 176.000 -0.023 0.000 0.963 207 Q CA 0.798 56.594 55.803 -0.012 0.000 0.866 207 Q CB 0.112 28.838 28.738 -0.019 0.000 0.931 207 Q HN 0.503 nan 8.270 nan 0.000 0.452 208 N N -0.517 118.180 118.700 -0.005 0.000 2.401 208 N HA 0.220 4.955 4.740 -0.008 0.000 0.264 208 N C 0.165 175.686 175.510 0.019 0.000 1.238 208 N CA 0.171 53.214 53.050 -0.011 0.000 0.889 208 N CB 1.103 39.577 38.487 -0.021 0.000 1.196 208 N HN 0.104 nan 8.380 nan 0.000 0.511 209 A N 0.563 123.422 122.820 0.064 0.000 1.898 209 A HA 0.039 4.354 4.320 -0.008 0.000 0.216 209 A C 2.223 179.847 177.584 0.067 0.000 1.181 209 A CA 1.788 53.906 52.037 0.135 0.000 0.620 209 A CB -0.835 18.291 19.000 0.210 0.000 0.819 209 A HN 0.329 nan 8.150 nan 0.000 0.442 210 G N -1.122 107.689 108.800 0.017 0.000 2.422 210 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.218 210 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.218 210 G C 1.512 176.412 174.900 -0.001 0.000 1.146 210 G CA 1.640 46.739 45.100 -0.003 0.000 0.769 210 G HN 0.435 nan 8.290 nan 0.000 0.547 211 T N 0.135 114.686 114.554 -0.005 0.000 2.904 211 T HA -0.025 4.320 4.350 -0.008 0.000 0.267 211 T C 2.065 176.767 174.700 0.004 0.000 1.059 211 T CA 1.236 63.332 62.100 -0.006 0.000 1.137 211 T CB -0.058 68.802 68.868 -0.014 0.000 0.879 211 T HN 0.529 nan 8.240 nan 0.000 0.467 212 E N 0.583 120.793 120.200 0.017 0.000 2.118 212 E HA -0.142 4.203 4.350 -0.008 0.000 0.195 212 E C 2.034 178.650 176.600 0.026 0.000 0.992 212 E CA 1.029 57.443 56.400 0.025 0.000 0.804 212 E CB -0.019 29.713 29.700 0.053 0.000 0.741 212 E HN 0.280 nan 8.360 nan 0.000 0.458 213 V N 0.145 120.075 119.914 0.028 0.000 2.283 213 V HA -0.198 3.917 4.120 -0.008 0.000 0.243 213 V C 2.397 178.497 176.094 0.011 0.000 1.039 213 V CA 1.297 63.610 62.300 0.021 0.000 1.016 213 V CB -0.196 31.639 31.823 0.019 0.000 0.650 213 V HN 0.191 nan 8.190 nan 0.000 0.449 214 V N 0.310 120.227 119.914 0.005 0.000 2.392 214 V HA -0.300 3.815 4.120 -0.008 0.000 0.249 214 V C 2.467 178.562 176.094 0.001 0.000 1.059 214 V CA 2.373 64.673 62.300 0.000 0.000 1.051 214 V CB -0.636 31.185 31.823 -0.004 0.000 0.658 214 V HN 0.661 nan 8.190 nan 0.000 0.455 215 E N 0.705 120.906 120.200 0.001 0.000 2.028 215 E HA -0.169 4.176 4.350 -0.008 0.000 0.191 215 E C 2.194 178.796 176.600 0.003 0.000 0.988 215 E CA 1.568 57.968 56.400 0.000 0.000 0.799 215 E CB -0.517 29.183 29.700 -0.001 0.000 0.755 215 E HN 0.471 nan 8.360 nan 0.000 0.447 216 A N 1.155 123.979 122.820 0.007 0.000 1.859 216 A HA -0.292 4.023 4.320 -0.008 0.000 0.218 216 A C 2.081 179.668 177.584 0.006 0.000 1.209 216 A CA 2.303 54.345 52.037 0.008 0.000 0.639 216 A CB -0.737 18.271 19.000 0.014 0.000 0.835 216 A HN 0.264 nan 8.150 nan 0.000 0.450 217 K N -0.726 119.677 120.400 0.005 0.000 2.574 217 K HA 0.219 4.534 4.320 -0.008 0.000 0.193 217 K C 0.719 177.320 176.600 0.001 0.000 1.035 217 K CA 0.469 56.758 56.287 0.003 0.000 0.982 217 K CB -0.451 32.050 32.500 0.002 0.000 0.795 217 K HN 0.795 nan 8.250 nan 0.000 0.491 218 A N 0.484 123.304 122.820 0.001 0.000 2.560 218 A HA -0.201 4.114 4.320 -0.008 0.000 0.299 218 A C 0.876 178.459 177.584 -0.001 0.000 1.484 218 A CA 1.036 53.073 52.037 -0.000 0.000 0.749 218 A CB -1.970 17.029 19.000 -0.000 0.000 1.072 218 A HN 0.659 nan 8.150 nan 0.000 0.426 219 G N -1.598 107.201 108.800 -0.002 0.000 1.676 219 G HA2 0.436 4.391 3.960 -0.008 0.000 0.199 219 G HA3 0.436 4.391 3.960 -0.008 0.000 0.199 219 G C 1.155 176.054 174.900 -0.003 0.000 1.990 219 G CA 0.668 45.766 45.100 -0.002 0.000 1.393 219 G HN 2.271 nan 8.290 nan 0.000 0.449 220 G N 0.538 109.337 108.800 -0.002 0.000 2.432 220 G HA2 0.731 4.686 3.960 -0.008 0.000 0.257 220 G HA3 0.731 4.686 3.960 -0.008 0.000 0.257 220 G C 0.691 175.590 174.900 -0.003 0.000 1.238 220 G CA 1.386 46.484 45.100 -0.003 0.000 0.838 220 G HN 2.281 nan 8.290 nan 0.000 0.547 221 G N -0.394 108.404 108.800 -0.003 0.000 2.619 221 G HA2 0.486 4.441 3.960 -0.008 0.000 0.686 221 G HA3 0.486 4.441 3.960 -0.008 0.000 0.686 221 G C -0.253 174.646 174.900 -0.002 0.000 1.256 221 G CA 0.283 45.382 45.100 -0.003 0.000 0.826 221 G HN 2.423 nan 8.290 nan 0.000 0.619 222 S N -1.138 114.561 115.700 -0.002 0.000 2.595 222 S HA 0.881 5.346 4.470 -0.008 0.000 0.270 222 S C 0.080 174.681 174.600 0.001 0.000 1.145 222 S CA 0.374 58.573 58.200 -0.001 0.000 0.825 222 S CB 1.166 64.364 63.200 -0.003 0.000 1.107 222 S HN 2.594 nan 8.310 nan 0.000 0.461 223 A N 1.040 123.861 122.820 0.003 0.000 2.512 223 A HA 0.431 4.746 4.320 -0.008 0.000 0.278 223 A C 1.035 178.620 177.584 0.001 0.000 1.128 223 A CA 0.821 52.860 52.037 0.004 0.000 0.818 223 A CB -0.982 18.022 19.000 0.006 0.000 1.044 223 A HN 1.047 nan 8.150 nan 0.000 0.526 224 T N 1.904 116.458 114.554 -0.001 0.000 3.019 224 T HA 0.148 4.493 4.350 -0.008 0.000 0.247 224 T C 1.565 176.263 174.700 -0.004 0.000 0.992 224 T CA 0.730 62.828 62.100 -0.003 0.000 1.036 224 T CB -0.272 68.594 68.868 -0.004 0.000 1.063 224 T HN 0.461 nan 8.240 nan 0.000 0.476 225 L N 1.519 122.740 121.223 -0.004 0.000 2.068 225 L HA 0.074 4.409 4.340 -0.008 0.000 0.204 225 L C 2.951 179.817 176.870 -0.007 0.000 1.076 225 L CA 1.539 56.376 54.840 -0.005 0.000 0.753 225 L CB -0.643 41.413 42.059 -0.004 0.000 0.910 225 L HN 0.347 nan 8.230 nan 0.000 0.439 226 S N -0.205 115.490 115.700 -0.010 0.000 2.419 226 S HA -0.227 4.238 4.470 -0.008 0.000 0.233 226 S C 1.904 176.496 174.600 -0.014 0.000 1.016 226 S CA 1.233 59.423 58.200 -0.017 0.000 0.974 226 S CB -0.399 62.786 63.200 -0.025 0.000 0.786 226 S HN 0.294 nan 8.310 nan 0.000 0.492 227 M N 2.999 122.595 119.600 -0.008 0.000 2.200 227 M HA 0.240 4.715 4.480 -0.008 0.000 0.265 227 M C 2.032 178.328 176.300 -0.006 0.000 1.066 227 M CA 1.486 56.782 55.300 -0.007 0.000 1.127 227 M CB -1.275 31.324 32.600 -0.002 0.000 1.379 227 M HN 0.315 nan 8.290 nan 0.000 0.420 228 G N -0.633 108.164 108.800 -0.004 0.000 2.418 228 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.217 228 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.217 228 G C 1.374 176.276 174.900 0.004 0.000 1.158 228 G CA 1.109 46.209 45.100 0.000 0.000 0.771 228 G HN 0.545 nan 8.290 nan 0.000 0.545 229 Q N 1.053 120.853 119.800 -0.001 0.000 2.084 229 Q HA 0.079 4.414 4.340 -0.008 0.000 0.202 229 Q C 2.605 178.609 176.000 0.007 0.000 0.978 229 Q CA 2.193 57.996 55.803 0.000 0.000 0.844 229 Q CB -0.740 27.994 28.738 -0.007 0.000 0.898 229 Q HN 0.350 nan 8.270 nan 0.000 0.426 230 A N 0.499 123.320 122.820 0.002 0.000 1.877 230 A HA -0.029 4.286 4.320 -0.008 0.000 0.216 230 A C 2.337 179.942 177.584 0.036 0.000 1.186 230 A CA 2.056 54.097 52.037 0.008 0.000 0.620 230 A CB -1.311 17.680 19.000 -0.014 0.000 0.822 230 A HN 0.583 nan 8.150 nan 0.000 0.443 231 A N -0.464 122.372 122.820 0.026 0.000 2.019 231 A HA 0.220 4.535 4.320 -0.008 0.000 0.219 231 A C 2.391 180.037 177.584 0.103 0.000 1.164 231 A CA 1.880 53.954 52.037 0.061 0.000 0.644 231 A CB -0.760 18.255 19.000 0.025 0.000 0.805 231 A HN 0.966 nan 8.150 nan 0.000 0.449 232 A N -0.016 122.838 122.820 0.056 0.000 1.872 232 A HA -0.096 4.219 4.320 -0.008 0.000 0.214 232 A C 2.217 179.821 177.584 0.034 0.000 1.187 232 A CA 1.499 53.558 52.037 0.037 0.000 0.614 232 A CB -0.511 18.499 19.000 0.016 0.000 0.826 232 A HN 0.548 nan 8.150 nan 0.000 0.442 233 R N -1.567 118.958 120.500 0.042 0.000 2.103 233 R HA -0.202 4.133 4.340 -0.008 0.000 0.242 233 R C 1.932 178.258 176.300 0.043 0.000 1.142 233 R CA 2.067 58.186 56.100 0.032 0.000 0.960 233 R CB -0.503 29.820 30.300 0.039 0.000 0.858 233 R HN 0.468 nan 8.270 nan 0.000 0.439 234 F N 0.708 120.625 119.950 -0.055 0.000 2.075 234 F HA -0.002 4.522 4.527 -0.006 0.000 0.297 234 F C 2.159 177.903 175.800 -0.094 0.000 1.113 234 F CA 2.032 59.986 58.000 -0.076 0.000 1.218 234 F CB -0.968 37.984 39.000 -0.080 0.000 0.984 234 F HN 0.118 nan 8.300 nan 0.000 0.472 235 G N 0.820 109.582 108.800 -0.062 0.000 2.476 235 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.218 235 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.218 235 G C 1.795 176.572 174.900 -0.206 0.000 1.164 235 G CA 1.314 46.317 45.100 -0.161 0.000 0.768 235 G HN 0.450 nan 8.290 nan 0.000 0.560 236 L N 0.624 121.768 121.223 -0.131 0.000 2.046 236 L HA -0.083 4.252 4.340 -0.008 0.000 0.208 236 L C 3.180 179.956 176.870 -0.158 0.000 1.077 236 L CA 1.253 56.025 54.840 -0.113 0.000 0.747 236 L CB -0.420 41.600 42.059 -0.065 0.000 0.896 236 L HN 0.164 nan 8.230 nan 0.000 0.432 237 S N -0.113 115.463 115.700 -0.206 0.000 2.382 237 S HA -0.122 4.343 4.470 -0.008 0.000 0.228 237 S C 1.956 176.377 174.600 -0.298 0.000 1.027 237 S CA 1.060 59.127 58.200 -0.220 0.000 0.991 237 S CB -0.191 62.880 63.200 -0.215 0.000 0.823 237 S HN 0.276 nan 8.310 nan 0.000 0.469 238 L N 0.909 121.857 121.223 -0.458 0.000 1.988 238 L HA -0.082 4.253 4.340 -0.008 0.000 0.207 238 L C 2.311 179.030 176.870 -0.253 0.000 1.071 238 L CA 1.125 55.693 54.840 -0.453 0.000 0.744 238 L CB -0.520 41.166 42.059 -0.621 0.000 0.893 238 L HN 0.192 nan 8.230 nan 0.000 0.433 239 V N -0.054 119.738 119.914 -0.202 0.000 2.332 239 V HA -0.336 3.779 4.120 -0.008 0.000 0.248 239 V C 2.574 178.610 176.094 -0.097 0.000 1.055 239 V CA 1.850 64.076 62.300 -0.123 0.000 1.038 239 V CB -0.696 31.071 31.823 -0.094 0.000 0.651 239 V HN 0.438 nan 8.190 nan 0.000 0.450 240 R N 0.085 120.523 120.500 -0.102 0.000 2.083 240 R HA -0.145 4.190 4.340 -0.008 0.000 0.237 240 R C 2.477 178.735 176.300 -0.069 0.000 1.137 240 R CA 1.619 57.675 56.100 -0.075 0.000 0.951 240 R CB -0.711 29.546 30.300 -0.072 0.000 0.851 240 R HN 0.540 nan 8.270 nan 0.000 0.434 241 A N 1.276 124.042 122.820 -0.090 0.000 1.883 241 A HA -0.141 4.174 4.320 -0.008 0.000 0.217 241 A C 2.189 179.740 177.584 -0.055 0.000 1.186 241 A CA 1.291 53.285 52.037 -0.071 0.000 0.624 241 A CB -0.685 18.261 19.000 -0.090 0.000 0.822 241 A HN 0.202 nan 8.150 nan 0.000 0.444 242 L N -1.080 120.101 121.223 -0.069 0.000 2.187 242 L HA -0.199 4.136 4.340 -0.008 0.000 0.213 242 L C 2.314 179.163 176.870 -0.034 0.000 1.100 242 L CA 1.200 56.012 54.840 -0.047 0.000 0.765 242 L CB -0.471 41.556 42.059 -0.054 0.000 0.904 242 L HN 0.496 nan 8.230 nan 0.000 0.437 243 Q N -0.235 119.542 119.800 -0.039 0.000 2.282 243 Q HA 0.089 4.424 4.340 -0.008 0.000 0.205 243 Q C 1.212 177.199 176.000 -0.022 0.000 0.915 243 Q CA 0.441 56.227 55.803 -0.028 0.000 0.949 243 Q CB 0.315 29.035 28.738 -0.030 0.000 1.035 243 Q HN 0.556 nan 8.270 nan 0.000 0.484 244 G N 1.016 109.803 108.800 -0.021 0.000 2.157 244 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.248 244 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.248 244 G C -0.080 174.811 174.900 -0.015 0.000 0.979 244 G CA 0.232 45.323 45.100 -0.015 0.000 0.650 244 G HN 0.445 nan 8.290 nan 0.000 0.529 245 E N 0.326 120.513 120.200 -0.022 0.000 2.366 245 E HA 0.508 4.853 4.350 -0.008 0.000 0.266 245 E C 0.396 176.986 176.600 -0.017 0.000 1.051 245 E CA -0.223 56.165 56.400 -0.020 0.000 0.884 245 E CB 0.384 30.068 29.700 -0.027 0.000 1.006 245 E HN 0.505 nan 8.360 nan 0.000 0.417 246 Q N 0.925 120.719 119.800 -0.011 0.000 2.359 246 Q HA 0.477 4.812 4.340 -0.008 0.000 0.275 246 Q C 0.118 176.116 176.000 -0.003 0.000 1.082 246 Q CA -0.204 55.595 55.803 -0.005 0.000 0.849 246 Q CB 1.952 30.689 28.738 -0.001 0.000 1.377 246 Q HN 0.884 nan 8.270 nan 0.000 0.452 247 G N -0.071 108.731 108.800 0.002 0.000 2.143 247 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.249 247 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.249 247 G C -0.137 174.765 174.900 0.004 0.000 0.981 247 G CA 0.024 45.127 45.100 0.006 0.000 0.665 247 G HN 0.394 nan 8.290 nan 0.000 0.528 248 V N 1.173 121.085 119.914 -0.003 0.000 2.387 248 V HA 0.467 4.582 4.120 -0.008 0.000 0.260 248 V C 0.666 176.764 176.094 0.006 0.000 1.054 248 V CA -0.329 61.964 62.300 -0.011 0.000 0.967 248 V CB 1.267 33.068 31.823 -0.037 0.000 1.036 248 V HN 0.262 nan 8.190 nan 0.000 0.481 249 V N 4.547 124.472 119.914 0.018 0.000 2.555 249 V HA 0.704 4.819 4.120 -0.008 0.000 0.302 249 V C -0.358 175.767 176.094 0.053 0.000 1.038 249 V CA -0.536 61.789 62.300 0.042 0.000 0.887 249 V CB 2.046 33.896 31.823 0.045 0.000 0.991 249 V HN 0.919 nan 8.190 nan 0.000 0.434 250 E N 2.032 122.284 120.200 0.087 0.000 2.335 250 E HA 0.462 4.807 4.350 -0.008 0.000 0.280 250 E C -1.459 175.237 176.600 0.159 0.000 0.918 250 E CA -0.376 56.098 56.400 0.122 0.000 0.765 250 E CB 1.660 31.445 29.700 0.142 0.000 1.218 250 E HN 0.715 nan 8.360 nan 0.000 0.425 251 C N 3.422 122.800 119.300 0.130 0.000 2.482 251 C HA 0.897 5.352 4.460 -0.008 0.000 0.378 251 C C 0.216 175.283 174.990 0.129 0.000 1.284 251 C CA 0.000 59.084 59.018 0.111 0.000 1.826 251 C CB -1.088 26.686 27.740 0.056 0.000 2.473 251 C HN 0.638 nan 8.230 nan 0.000 0.562 252 A N 2.823 125.742 122.820 0.165 0.000 2.587 252 A HA 0.626 4.941 4.320 -0.008 0.000 0.293 252 A C -1.477 176.222 177.584 0.192 0.000 1.087 252 A CA -0.498 51.645 52.037 0.176 0.000 0.692 252 A CB 0.610 19.832 19.000 0.370 0.000 1.291 252 A HN 0.701 nan 8.150 nan 0.000 0.407 253 Y N 2.022 122.323 120.300 0.002 0.000 2.539 253 Y HA 0.441 4.984 4.550 -0.012 0.000 0.352 253 Y C 0.267 176.205 175.900 0.063 0.000 1.004 253 Y CA 0.447 58.552 58.100 0.008 0.000 1.278 253 Y CB 0.420 38.845 38.460 -0.058 0.000 1.136 253 Y HN 0.932 nan 8.280 nan 0.000 0.528 254 V N 2.331 122.204 119.914 -0.068 0.000 3.167 254 V HA 0.527 4.642 4.120 -0.008 0.000 0.310 254 V C -0.755 175.406 176.094 0.112 0.000 1.207 254 V CA -1.379 60.906 62.300 -0.025 0.000 1.059 254 V CB 1.929 33.688 31.823 -0.107 0.000 1.079 254 V HN 0.591 nan 8.190 nan 0.000 0.446 255 E N 0.697 120.997 120.200 0.167 0.000 2.070 255 E HA 0.548 4.893 4.350 -0.008 0.000 0.282 255 E C 0.245 176.794 176.600 -0.085 0.000 1.104 255 E CA 0.414 56.767 56.400 -0.077 0.000 0.876 255 E CB 0.434 30.108 29.700 -0.045 0.000 1.055 255 E HN 1.059 nan 8.360 nan 0.000 0.401 256 G N 3.193 111.947 108.800 -0.076 0.000 3.008 256 G HA2 -0.004 3.951 3.960 -0.008 0.000 0.181 256 G HA3 -0.004 3.951 3.960 -0.008 0.000 0.181 256 G C 0.601 175.464 174.900 -0.061 0.000 1.309 256 G CA 0.217 45.299 45.100 -0.031 0.000 1.009 256 G HN 0.670 nan 8.290 nan 0.000 0.584 257 D N -0.692 119.685 120.400 -0.039 0.000 2.108 257 D HA 0.033 4.668 4.640 -0.008 0.000 0.190 257 D C 1.579 177.818 176.300 -0.102 0.000 0.995 257 D CA 2.277 56.237 54.000 -0.066 0.000 0.834 257 D CB -0.522 40.242 40.800 -0.060 0.000 0.967 257 D HN 1.467 nan 8.370 nan 0.000 0.446 258 G N -0.277 108.450 108.800 -0.121 0.000 2.273 258 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.162 258 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.162 258 G C 0.984 175.742 174.900 -0.236 0.000 1.006 258 G CA 0.423 45.433 45.100 -0.149 0.000 0.704 258 G HN 0.349 nan 8.290 nan 0.000 0.487 259 Q N -1.071 118.522 119.800 -0.345 0.000 2.217 259 Q HA -0.170 4.165 4.340 -0.008 0.000 0.209 259 Q C 1.593 177.048 176.000 -0.908 0.000 0.988 259 Q CA 2.286 57.685 55.803 -0.673 0.000 0.878 259 Q CB -0.123 28.046 28.738 -0.948 0.000 0.909 259 Q HN 0.831 nan 8.270 nan 0.000 0.424 260 Y N -3.149 116.930 120.300 -0.368 0.000 2.425 260 Y HA 0.519 5.062 4.550 -0.011 0.000 0.261 260 Y C 0.240 176.022 175.900 -0.197 0.000 1.084 260 Y CA -0.010 57.859 58.100 -0.386 0.000 1.248 260 Y CB 1.185 39.138 38.460 -0.845 0.000 1.270 260 Y HN 0.003 nan 8.280 nan 0.000 0.524 261 A N -0.161 122.647 122.820 -0.020 0.000 2.489 261 A HA 0.391 4.706 4.320 -0.008 0.000 0.293 261 A C 0.189 177.774 177.584 0.003 0.000 1.004 261 A CA -0.601 51.477 52.037 0.068 0.000 0.626 261 A CB 0.370 19.518 19.000 0.246 0.000 1.345 261 A HN 0.024 nan 8.150 nan 0.000 0.447 262 R N -0.856 119.616 120.500 -0.047 0.000 2.075 262 R HA 0.048 4.383 4.340 -0.008 0.000 0.232 262 R C -0.555 175.483 176.300 -0.438 0.000 1.126 262 R CA 1.543 57.480 56.100 -0.272 0.000 0.963 262 R CB -0.151 29.928 30.300 -0.368 0.000 0.858 262 R HN 0.541 nan 8.270 nan 0.000 0.435 263 F N -0.479 119.450 119.950 -0.035 0.000 2.482 263 F HA 0.441 4.960 4.527 -0.013 0.000 0.331 263 F C -0.573 175.168 175.800 -0.098 0.000 1.115 263 F CA -0.855 56.980 58.000 -0.276 0.000 0.955 263 F CB 1.678 40.303 39.000 -0.624 0.000 1.136 263 F HN -0.152 nan 8.300 nan 0.000 0.452 264 F N 1.165 121.041 119.950 -0.122 0.000 2.619 264 F HA 0.510 5.029 4.527 -0.013 0.000 0.308 264 F C -0.752 175.123 175.800 0.125 0.000 1.097 264 F CA -0.801 57.250 58.000 0.085 0.000 0.953 264 F CB 1.990 41.062 39.000 0.120 0.000 1.287 264 F HN 0.243 nan 8.300 nan 0.000 0.446 265 S N 4.304 119.821 115.700 -0.305 0.000 2.429 265 S HA 0.628 5.093 4.470 -0.008 0.000 0.302 265 S C -1.039 173.441 174.600 -0.201 0.000 1.115 265 S CA -0.316 57.815 58.200 -0.115 0.000 1.095 265 S CB 0.332 63.501 63.200 -0.052 0.000 0.987 265 S HN 0.714 nan 8.310 nan 0.000 0.474 266 Q N 4.032 123.853 119.800 0.036 0.000 2.565 266 Q HA 0.620 4.955 4.340 -0.008 0.000 0.294 266 Q C -3.118 172.944 176.000 0.104 0.000 1.005 266 Q CA -2.530 53.330 55.803 0.095 0.000 0.771 266 Q CB 1.443 30.318 28.738 0.228 0.000 1.486 266 Q HN 0.322 nan 8.270 nan 0.000 0.422 267 P HA 0.142 nan 4.420 nan 0.000 0.271 267 P C -0.909 176.458 177.300 0.113 0.000 1.220 267 P CA 0.219 63.377 63.100 0.097 0.000 0.768 267 P CB 0.595 32.343 31.700 0.080 0.000 0.848 268 L N 2.849 124.149 121.223 0.129 0.000 2.323 268 L HA 0.557 4.892 4.340 -0.008 0.000 0.265 268 L C 0.085 177.025 176.870 0.116 0.000 1.012 268 L CA -1.348 53.575 54.840 0.138 0.000 0.820 268 L CB 1.735 43.916 42.059 0.203 0.000 1.334 268 L HN 0.207 nan 8.230 nan 0.000 0.427 269 L N 2.352 123.635 121.223 0.101 0.000 2.296 269 L HA 0.494 4.829 4.340 -0.008 0.000 0.286 269 L C -0.893 176.027 176.870 0.083 0.000 1.023 269 L CA -0.220 54.664 54.840 0.074 0.000 0.812 269 L CB 0.964 43.056 42.059 0.055 0.000 1.223 269 L HN 0.289 nan 8.230 nan 0.000 0.421 270 L N 4.771 126.026 121.223 0.054 0.000 2.357 270 L HA 0.821 5.156 4.340 -0.008 0.000 0.273 270 L C 0.693 177.574 176.870 0.019 0.000 1.080 270 L CA -0.093 54.770 54.840 0.037 0.000 0.803 270 L CB 0.611 42.649 42.059 -0.036 0.000 1.174 270 L HN 0.823 nan 8.230 nan 0.000 0.443 271 G N 1.346 110.160 108.800 0.023 0.000 2.782 271 G HA2 0.337 4.292 3.960 -0.008 0.000 0.304 271 G HA3 0.337 4.292 3.960 -0.008 0.000 0.304 271 G C 0.145 175.049 174.900 0.007 0.000 1.315 271 G CA -0.494 44.613 45.100 0.012 0.000 0.791 271 G HN 0.489 nan 8.290 nan 0.000 0.519 272 K N -0.444 119.959 120.400 0.005 0.000 2.520 272 K HA -0.056 4.259 4.320 -0.008 0.000 0.197 272 K C 0.355 176.963 176.600 0.014 0.000 1.043 272 K CA 1.284 57.573 56.287 0.002 0.000 0.944 272 K CB -0.032 32.468 32.500 0.001 0.000 0.770 272 K HN 0.337 nan 8.250 nan 0.000 0.480 273 N N -0.570 118.148 118.700 0.030 0.000 2.377 273 N HA 0.155 4.890 4.740 -0.008 0.000 0.259 273 N C -0.122 175.442 175.510 0.090 0.000 1.332 273 N CA 0.224 53.301 53.050 0.044 0.000 0.877 273 N CB 1.833 40.337 38.487 0.028 0.000 1.299 273 N HN 0.199 nan 8.380 nan 0.000 0.501 274 G N 0.060 108.931 108.800 0.119 0.000 2.466 274 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.218 274 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.218 274 G C -0.464 174.599 174.900 0.271 0.000 1.237 274 G CA -0.498 44.769 45.100 0.278 0.000 0.954 274 G HN 0.612 nan 8.290 nan 0.000 0.580 275 V N -1.036 119.109 119.914 0.384 0.000 2.694 275 V HA 0.540 4.655 4.120 -0.008 0.000 0.306 275 V C 1.130 177.291 176.094 0.112 0.000 1.054 275 V CA 1.665 64.105 62.300 0.232 0.000 1.161 275 V CB 1.436 33.345 31.823 0.143 0.000 0.916 275 V HN 1.010 nan 8.190 nan 0.000 0.490 276 E N 2.042 122.294 120.200 0.086 0.000 2.399 276 E HA 0.236 4.581 4.350 -0.008 0.000 0.205 276 E C 0.439 177.063 176.600 0.040 0.000 0.906 276 E CA 0.275 56.705 56.400 0.051 0.000 0.998 276 E CB 0.664 30.390 29.700 0.043 0.000 1.002 276 E HN 0.951 nan 8.360 nan 0.000 0.501 277 E N -0.017 120.215 120.200 0.052 0.000 2.397 277 E HA 0.190 4.535 4.350 -0.008 0.000 0.293 277 E C -1.475 175.161 176.600 0.061 0.000 0.930 277 E CA -0.510 55.917 56.400 0.045 0.000 0.793 277 E CB 1.073 30.797 29.700 0.039 0.000 1.259 277 E HN -0.064 nan 8.360 nan 0.000 0.406 278 R N 4.057 124.591 120.500 0.056 0.000 2.296 278 R HA 0.274 4.609 4.340 -0.008 0.000 0.327 278 R C -0.096 176.249 176.300 0.075 0.000 1.137 278 R CA -0.468 55.676 56.100 0.074 0.000 1.020 278 R CB 0.673 31.014 30.300 0.068 0.000 1.110 278 R HN 0.287 nan 8.270 nan 0.000 0.499 279 K N 1.132 121.580 120.400 0.081 0.000 2.286 279 K HA 0.079 4.394 4.320 -0.008 0.000 0.256 279 K C 0.215 176.869 176.600 0.089 0.000 0.999 279 K CA 0.090 56.422 56.287 0.075 0.000 0.908 279 K CB 0.515 33.058 32.500 0.071 0.000 0.981 279 K HN 0.363 nan 8.250 nan 0.000 0.500 280 S N 1.415 117.163 115.700 0.080 0.000 2.565 280 S HA 0.060 4.525 4.470 -0.008 0.000 0.276 280 S C 1.594 176.253 174.600 0.098 0.000 1.326 280 S CA -0.631 57.624 58.200 0.092 0.000 1.045 280 S CB 0.462 63.706 63.200 0.073 0.000 0.918 280 S HN 0.671 nan 8.310 nan 0.000 0.505 281 I N 0.522 121.163 120.570 0.119 0.000 2.614 281 I HA 0.179 4.344 4.170 -0.008 0.000 0.258 281 I C 1.051 177.214 176.117 0.078 0.000 1.189 281 I CA 0.834 62.196 61.300 0.103 0.000 1.462 281 I CB -1.046 37.016 38.000 0.103 0.000 1.092 281 I HN 0.801 nan 8.210 nan 0.000 0.442 282 G N 0.993 109.840 108.800 0.078 0.000 2.527 282 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.227 282 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.227 282 G C -0.163 174.775 174.900 0.062 0.000 1.291 282 G CA -0.065 45.074 45.100 0.065 0.000 0.904 282 G HN 0.371 nan 8.290 nan 0.000 0.577 283 T N 1.687 116.273 114.554 0.055 0.000 2.743 283 T HA 0.575 4.920 4.350 -0.008 0.000 0.293 283 T C 0.378 175.109 174.700 0.052 0.000 0.945 283 T CA -0.084 62.048 62.100 0.053 0.000 1.030 283 T CB 0.902 69.800 68.868 0.049 0.000 0.912 283 T HN 0.600 nan 8.240 nan 0.000 0.483 284 L N 2.590 123.843 121.223 0.050 0.000 2.400 284 L HA 0.630 4.965 4.340 -0.008 0.000 0.264 284 L C 0.996 177.898 176.870 0.053 0.000 1.061 284 L CA -0.553 54.313 54.840 0.044 0.000 0.799 284 L CB 0.779 42.857 42.059 0.031 0.000 1.240 284 L HN 0.704 nan 8.230 nan 0.000 0.461 285 S N -0.568 115.169 115.700 0.062 0.000 2.758 285 S HA 0.685 5.150 4.470 -0.008 0.000 0.292 285 S C 1.011 175.663 174.600 0.087 0.000 1.131 285 S CA -0.161 58.089 58.200 0.084 0.000 0.997 285 S CB 1.187 64.457 63.200 0.117 0.000 1.111 285 S HN 0.701 nan 8.310 nan 0.000 0.552 286 A N 0.549 123.431 122.820 0.104 0.000 1.883 286 A HA -0.018 4.297 4.320 -0.008 0.000 0.217 286 A C 1.870 179.538 177.584 0.140 0.000 1.186 286 A CA 1.753 53.853 52.037 0.105 0.000 0.624 286 A CB -1.246 17.817 19.000 0.105 0.000 0.822 286 A HN 0.891 nan 8.150 nan 0.000 0.444 287 F N 0.591 120.549 119.950 0.014 0.000 2.146 287 F HA -0.059 4.464 4.527 -0.006 0.000 0.298 287 F C 2.122 177.925 175.800 0.006 0.000 1.096 287 F CA 1.950 59.955 58.000 0.007 0.000 1.275 287 F CB -0.395 38.605 39.000 0.000 0.000 1.008 287 F HN 0.323 nan 8.300 nan 0.000 0.480 288 E N -0.270 119.899 120.200 -0.053 0.000 2.047 288 E HA -0.266 4.079 4.350 -0.008 0.000 0.191 288 E C 2.137 178.660 176.600 -0.129 0.000 0.987 288 E CA 1.439 57.753 56.400 -0.143 0.000 0.799 288 E CB -0.301 29.384 29.700 -0.025 0.000 0.752 288 E HN 0.319 nan 8.360 nan 0.000 0.449 289 Q N 0.855 120.627 119.800 -0.047 0.000 2.096 289 Q HA -0.210 4.125 4.340 -0.008 0.000 0.204 289 Q C 1.818 177.795 176.000 -0.040 0.000 0.982 289 Q CA 1.808 57.600 55.803 -0.017 0.000 0.850 289 Q CB -0.355 28.395 28.738 0.021 0.000 0.901 289 Q HN 0.204 nan 8.270 nan 0.000 0.422 290 N N -0.262 118.399 118.700 -0.064 0.000 2.028 290 N HA -0.170 4.565 4.740 -0.008 0.000 0.194 290 N C 1.633 177.063 175.510 -0.134 0.000 1.050 290 N CA 1.965 54.974 53.050 -0.068 0.000 0.848 290 N CB -0.509 37.958 38.487 -0.033 0.000 1.038 290 N HN 0.314 nan 8.380 nan 0.000 0.423 291 A N 1.493 124.132 122.820 -0.301 0.000 1.958 291 A HA -0.186 4.129 4.320 -0.008 0.000 0.221 291 A C 2.286 179.773 177.584 -0.162 0.000 1.178 291 A CA 1.626 53.465 52.037 -0.330 0.000 0.642 291 A CB -0.973 17.670 19.000 -0.595 0.000 0.816 291 A HN 0.449 nan 8.150 nan 0.000 0.453 292 L N 0.020 121.170 121.223 -0.121 0.000 2.012 292 L HA -0.173 4.162 4.340 -0.008 0.000 0.210 292 L C 2.195 179.074 176.870 0.014 0.000 1.073 292 L CA 2.559 57.376 54.840 -0.037 0.000 0.748 292 L CB -0.883 41.156 42.059 -0.033 0.000 0.891 292 L HN 0.559 nan 8.230 nan 0.000 0.431 293 E N -0.479 119.727 120.200 0.010 0.000 2.028 293 E HA -0.108 4.237 4.350 -0.008 0.000 0.191 293 E C 1.633 178.245 176.600 0.019 0.000 0.988 293 E CA 0.911 57.330 56.400 0.030 0.000 0.799 293 E CB -0.576 29.138 29.700 0.024 0.000 0.755 293 E HN 0.601 nan 8.360 nan 0.000 0.447 294 G N 0.977 109.774 108.800 -0.004 0.000 3.337 294 G HA2 -0.060 3.895 3.960 -0.008 0.000 0.226 294 G HA3 -0.060 3.895 3.960 -0.008 0.000 0.226 294 G C 0.814 175.714 174.900 -0.001 0.000 1.295 294 G CA 0.179 45.277 45.100 -0.003 0.000 1.427 294 G HN 0.115 nan 8.290 nan 0.000 0.535 295 M N -1.175 118.436 119.600 0.018 0.000 1.794 295 M HA 0.165 4.640 4.480 -0.008 0.000 0.292 295 M C 1.401 177.739 176.300 0.064 0.000 0.966 295 M CA 0.271 55.588 55.300 0.028 0.000 1.072 295 M CB -0.321 32.289 32.600 0.018 0.000 2.031 295 M HN 0.160 nan 8.290 nan 0.000 0.719 296 L N 1.585 122.860 121.223 0.085 0.000 2.137 296 L HA -0.260 4.075 4.340 -0.008 0.000 0.213 296 L C 1.715 178.640 176.870 0.092 0.000 1.085 296 L CA 1.709 56.620 54.840 0.118 0.000 0.760 296 L CB -0.932 41.193 42.059 0.110 0.000 0.893 296 L HN 0.376 nan 8.230 nan 0.000 0.434 297 D N -0.799 119.637 120.400 0.061 0.000 2.123 297 D HA -0.121 4.514 4.640 -0.008 0.000 0.200 297 D C 2.156 178.485 176.300 0.048 0.000 0.976 297 D CA 1.639 55.667 54.000 0.048 0.000 0.831 297 D CB -0.089 40.729 40.800 0.030 0.000 0.974 297 D HN 0.289 nan 8.370 nan 0.000 0.469 298 T N 1.752 116.331 114.554 0.042 0.000 2.746 298 T HA -0.098 4.247 4.350 -0.008 0.000 0.267 298 T C 2.086 176.817 174.700 0.052 0.000 1.039 298 T CA 0.382 62.501 62.100 0.031 0.000 1.142 298 T CB -0.247 68.631 68.868 0.016 0.000 0.866 298 T HN 0.109 nan 8.240 nan 0.000 0.444 299 L N 0.485 121.761 121.223 0.087 0.000 2.056 299 L HA -0.094 4.241 4.340 -0.008 0.000 0.207 299 L C 2.483 179.447 176.870 0.157 0.000 1.078 299 L CA 1.575 56.497 54.840 0.137 0.000 0.749 299 L CB -0.245 41.938 42.059 0.206 0.000 0.901 299 L HN 0.216 nan 8.230 nan 0.000 0.433 300 K N -0.274 120.207 120.400 0.135 0.000 2.209 300 K HA -0.247 4.068 4.320 -0.008 0.000 0.204 300 K C 2.047 178.707 176.600 0.100 0.000 1.048 300 K CA 1.283 57.644 56.287 0.123 0.000 0.940 300 K CB -0.069 32.484 32.500 0.089 0.000 0.729 300 K HN 0.279 nan 8.250 nan 0.000 0.451 301 K N 1.392 121.835 120.400 0.072 0.000 2.002 301 K HA -0.190 4.125 4.320 -0.008 0.000 0.209 301 K C 1.327 177.958 176.600 0.053 0.000 1.048 301 K CA 1.941 58.255 56.287 0.046 0.000 0.930 301 K CB 0.018 32.528 32.500 0.017 0.000 0.714 301 K HN -0.016 nan 8.250 nan 0.000 0.438 302 D N 1.122 121.558 120.400 0.060 0.000 2.106 302 D HA -0.197 4.438 4.640 -0.008 0.000 0.191 302 D C 2.015 178.390 176.300 0.127 0.000 0.997 302 D CA 1.559 55.597 54.000 0.065 0.000 0.834 302 D CB -0.323 40.516 40.800 0.064 0.000 0.956 302 D HN 0.339 nan 8.370 nan 0.000 0.448 303 I N 1.136 121.822 120.570 0.192 0.000 2.264 303 I HA -0.270 3.895 4.170 -0.008 0.000 0.248 303 I C 2.511 178.747 176.117 0.198 0.000 1.111 303 I CA 1.036 62.492 61.300 0.259 0.000 1.382 303 I CB -0.324 37.883 38.000 0.344 0.000 1.060 303 I HN -0.069 nan 8.210 nan 0.000 0.418 304 A N 1.106 124.013 122.820 0.145 0.000 1.858 304 A HA -0.226 4.089 4.320 -0.008 0.000 0.216 304 A C 2.257 179.912 177.584 0.119 0.000 1.190 304 A CA 1.588 53.694 52.037 0.113 0.000 0.617 304 A CB -0.958 18.089 19.000 0.079 0.000 0.827 304 A HN 0.387 nan 8.150 nan 0.000 0.443 305 L N 0.330 121.612 121.223 0.098 0.000 2.261 305 L HA -0.072 4.263 4.340 -0.008 0.000 0.216 305 L C 2.138 179.142 176.870 0.223 0.000 1.114 305 L CA 2.138 57.042 54.840 0.106 0.000 0.777 305 L CB -0.952 41.096 42.059 -0.018 0.000 0.910 305 L HN 0.301 nan 8.230 nan 0.000 0.440 306 G N -1.608 107.317 108.800 0.208 0.000 2.396 306 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.214 306 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.214 306 G C 1.421 176.463 174.900 0.237 0.000 1.166 306 G CA 0.484 45.724 45.100 0.233 0.000 0.793 306 G HN 0.520 nan 8.290 nan 0.000 0.533 307 Q N -0.095 119.818 119.800 0.190 0.000 2.172 307 Q HA -0.009 4.326 4.340 -0.008 0.000 0.200 307 Q C 2.309 178.392 176.000 0.137 0.000 0.964 307 Q CA 1.055 56.948 55.803 0.150 0.000 0.855 307 Q CB -0.057 28.756 28.738 0.125 0.000 0.918 307 Q HN 0.700 nan 8.270 nan 0.000 0.444 308 E N 0.678 120.971 120.200 0.155 0.000 2.038 308 E HA -0.244 4.101 4.350 -0.008 0.000 0.195 308 E C 1.718 178.409 176.600 0.153 0.000 1.000 308 E CA 1.042 57.522 56.400 0.133 0.000 0.803 308 E CB -0.205 29.580 29.700 0.141 0.000 0.750 308 E HN 0.290 nan 8.360 nan 0.000 0.448 309 F N 1.207 121.217 119.950 0.099 0.000 2.087 309 F HA -0.281 4.237 4.527 -0.014 0.000 0.299 309 F C 2.079 177.901 175.800 0.038 0.000 1.100 309 F CA 1.939 59.991 58.000 0.086 0.000 1.226 309 F CB -0.443 38.620 39.000 0.106 0.000 0.983 309 F HN -0.052 nan 8.300 nan 0.000 0.479 310 V N 0.158 120.108 119.914 0.061 0.000 2.323 310 V HA -0.221 3.894 4.120 -0.008 0.000 0.244 310 V C 1.078 177.125 176.094 -0.079 0.000 1.041 310 V CA 1.793 64.066 62.300 -0.045 0.000 1.025 310 V CB -0.704 31.158 31.823 0.065 0.000 0.656 310 V HN 0.303 nan 8.190 nan 0.000 0.451 311 N N 1.496 120.181 118.700 -0.025 0.000 2.843 311 N HA 0.101 4.836 4.740 -0.008 0.000 0.284 311 N C 0.303 175.790 175.510 -0.038 0.000 1.274 311 N CA 0.038 53.072 53.050 -0.026 0.000 1.045 311 N CB 0.115 38.603 38.487 0.002 0.000 1.370 311 N HN 0.360 nan 8.380 nan 0.000 0.525 312 K N 0.000 120.350 120.400 -0.083 0.000 2.780 312 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 312 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 312 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543