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 1wul_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.014 0.000 1.165 1 L CA 0.000 54.854 54.840 0.024 0.000 0.813 1 L CB 0.000 42.084 42.059 0.041 0.000 0.961 2 M N -0.971 118.628 119.600 -0.001 0.000 2.833 2 M HA 0.932 5.412 4.480 -0.000 0.000 0.270 2 M C -0.321 175.926 176.300 -0.087 0.000 1.209 2 M CA 0.337 55.615 55.300 -0.036 0.000 0.826 2 M CB 1.532 34.127 32.600 -0.009 0.000 1.657 2 M HN 0.053 nan 8.290 nan 0.000 0.492 3 G N -0.562 108.087 108.800 -0.251 0.000 3.349 3 G HA2 0.631 4.591 3.960 -0.000 0.000 0.155 3 G HA3 0.631 4.591 3.960 -0.000 0.000 0.155 3 G C -3.135 171.062 174.900 -1.172 0.000 1.219 3 G CA -0.067 44.633 45.100 -0.667 0.000 1.356 3 G HN 0.667 nan 8.290 nan 0.000 0.687 4 P HA 0.304 nan 4.420 nan 0.000 0.337 4 P C 0.858 178.072 177.300 -0.143 0.000 1.404 4 P CA -0.015 62.902 63.100 -0.305 0.000 0.864 4 P CB 0.485 32.162 31.700 -0.039 0.000 2.124 5 R N -1.319 119.152 120.500 -0.048 0.000 3.864 5 R HA -0.207 4.133 4.340 -0.000 0.000 0.295 5 R C 0.359 176.647 176.300 -0.019 0.000 0.444 5 R CA 1.762 57.844 56.100 -0.029 0.000 1.092 5 R CB -2.234 28.044 30.300 -0.038 0.000 0.912 5 R HN 0.486 nan 8.270 nan 0.000 0.587 6 R N 2.110 122.597 120.500 -0.020 0.000 2.404 6 R HA 0.389 4.729 4.340 -0.000 0.000 0.291 6 R C -2.010 174.301 176.300 0.019 0.000 1.025 6 R CA -1.594 54.508 56.100 0.003 0.000 0.991 6 R CB 0.588 30.893 30.300 0.008 0.000 1.053 6 R HN 0.262 nan 8.270 nan 0.000 0.479 7 P HA -0.041 nan 4.420 nan 0.000 0.267 7 P C -0.577 176.782 177.300 0.098 0.000 1.205 7 P CA 0.084 63.232 63.100 0.079 0.000 0.765 7 P CB 0.920 32.676 31.700 0.094 0.000 0.828 8 S N 2.673 118.449 115.700 0.127 0.000 2.528 8 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 8 S C -0.332 174.393 174.600 0.207 0.000 1.297 8 S CA -0.434 57.858 58.200 0.153 0.000 1.052 8 S CB -0.136 63.170 63.200 0.176 0.000 0.917 8 S HN 0.157 nan 8.310 nan 0.000 0.492 9 V N 5.863 125.890 119.914 0.187 0.000 2.540 9 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 9 V C -0.504 175.725 176.094 0.224 0.000 1.035 9 V CA -0.731 61.698 62.300 0.215 0.000 0.873 9 V CB 1.904 33.838 31.823 0.186 0.000 0.992 9 V HN 0.718 nan 8.190 nan 0.000 0.428 10 V N 5.212 125.274 119.914 0.248 0.000 2.357 10 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 10 V C -1.007 175.231 176.094 0.240 0.000 1.018 10 V CA -0.637 61.781 62.300 0.196 0.000 0.841 10 V CB 1.415 33.216 31.823 -0.036 0.000 0.991 10 V HN 0.806 nan 8.190 nan 0.000 0.437 11 Y N 5.993 126.384 120.300 0.152 0.000 2.328 11 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 11 Y C -0.520 175.388 175.900 0.014 0.000 0.966 11 Y CA -0.718 57.390 58.100 0.014 0.000 1.136 11 Y CB 1.210 39.633 38.460 -0.063 0.000 1.170 11 Y HN 0.494 nan 8.280 nan 0.000 0.470 12 L N 6.037 127.265 121.223 0.007 0.000 2.325 12 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 12 L C -0.690 176.156 176.870 -0.041 0.000 1.023 12 L CA -0.861 54.038 54.840 0.098 0.000 0.811 12 L CB 1.480 43.567 42.059 0.046 0.000 1.249 12 L HN 0.605 nan 8.230 nan 0.000 0.431 13 H N 2.765 121.917 119.070 0.136 0.000 2.638 13 H HA 0.342 4.898 4.556 -0.000 0.000 0.317 13 H C -0.592 174.791 175.328 0.092 0.000 1.006 13 H CA -0.613 55.505 56.048 0.117 0.000 1.222 13 H CB 1.602 31.431 29.762 0.111 0.000 1.419 13 H HN 0.631 nan 8.280 nan 0.000 0.489 14 N N 1.426 120.222 118.700 0.159 0.000 2.178 14 N HA 0.174 4.914 4.740 -0.000 0.000 0.255 14 N C 0.316 175.895 175.510 0.115 0.000 1.245 14 N CA -0.401 52.720 53.050 0.118 0.000 0.893 14 N CB -0.104 38.428 38.487 0.075 0.000 1.211 14 N HN 0.533 nan 8.380 nan 0.000 0.383 15 A N 0.938 123.808 122.820 0.084 0.000 2.415 15 A HA 0.444 4.763 4.320 -0.000 0.000 0.309 15 A C -0.584 177.042 177.584 0.070 0.000 1.356 15 A CA -0.052 52.026 52.037 0.068 0.000 0.998 15 A CB -0.693 18.334 19.000 0.045 0.000 1.145 15 A HN 0.579 nan 8.150 nan 0.000 0.545 16 E N 0.116 120.369 120.200 0.088 0.000 2.445 16 E HA 0.432 4.781 4.350 -0.000 0.000 0.279 16 E C 0.023 176.684 176.600 0.101 0.000 1.018 16 E CA -0.217 56.247 56.400 0.107 0.000 0.816 16 E CB 0.294 30.091 29.700 0.162 0.000 1.356 16 E HN 0.590 nan 8.360 nan 0.000 0.462 17 C N -1.184 118.178 119.300 0.105 0.000 3.070 17 C HA 0.456 4.916 4.460 -0.000 0.000 0.280 17 C C 0.741 175.797 174.990 0.110 0.000 1.264 17 C CA 0.567 59.636 59.018 0.086 0.000 1.690 17 C CB -1.137 26.644 27.740 0.068 0.000 2.049 17 C HN 0.836 nan 8.230 nan 0.000 0.636 18 T N -0.022 114.632 114.554 0.166 0.000 5.979 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.273 18 T C 1.213 176.022 174.700 0.182 0.000 2.195 18 T CA 1.341 63.567 62.100 0.210 0.000 3.693 18 T CB -2.016 66.944 68.868 0.154 0.000 0.944 18 T HN 0.890 nan 8.240 nan 0.000 1.117 19 G N -0.201 108.687 108.800 0.146 0.000 2.432 19 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 19 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 19 G C 1.717 176.715 174.900 0.163 0.000 1.135 19 G CA 1.363 46.539 45.100 0.128 0.000 0.767 19 G HN 0.702 nan 8.290 nan 0.000 0.550 20 C N 0.416 119.830 119.300 0.190 0.000 2.446 20 C HA 0.034 4.494 4.460 -0.000 0.000 0.277 20 C C 3.353 178.610 174.990 0.445 0.000 1.275 20 C CA 1.124 60.306 59.018 0.274 0.000 1.727 20 C CB -0.792 27.063 27.740 0.191 0.000 2.010 20 C HN 0.409 nan 8.230 nan 0.000 0.486 21 S N 0.491 116.427 115.700 0.394 0.000 2.370 21 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 21 S C 1.856 176.584 174.600 0.214 0.000 1.033 21 S CA 1.293 59.687 58.200 0.324 0.000 1.011 21 S CB -0.329 63.089 63.200 0.364 0.000 0.852 21 S HN 0.621 nan 8.310 nan 0.000 0.457 22 E N 1.285 121.598 120.200 0.189 0.000 2.110 22 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 22 E C 2.491 179.183 176.600 0.153 0.000 0.988 22 E CA 1.359 57.839 56.400 0.133 0.000 0.804 22 E CB -0.482 29.284 29.700 0.109 0.000 0.745 22 E HN 0.663 nan 8.360 nan 0.000 0.458 23 S N 0.613 116.437 115.700 0.208 0.000 2.383 23 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 23 S C 2.251 176.984 174.600 0.222 0.000 1.030 23 S CA 1.344 59.683 58.200 0.233 0.000 1.002 23 S CB -0.622 62.758 63.200 0.301 0.000 0.829 23 S HN 0.055 nan 8.310 nan 0.000 0.467 24 V N 2.196 122.242 119.914 0.220 0.000 2.515 24 V HA -0.051 4.069 4.120 -0.000 0.000 0.250 24 V C 2.476 178.619 176.094 0.082 0.000 1.058 24 V CA 1.484 63.857 62.300 0.121 0.000 1.064 24 V CB -0.895 30.975 31.823 0.079 0.000 0.675 24 V HN 0.498 nan 8.190 nan 0.000 0.461 25 L N -0.199 121.071 121.223 0.078 0.000 2.265 25 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 25 L C 2.321 179.252 176.870 0.102 0.000 1.117 25 L CA 0.947 55.825 54.840 0.062 0.000 0.782 25 L CB -0.484 41.601 42.059 0.043 0.000 0.914 25 L HN 0.293 nan 8.230 nan 0.000 0.441 26 R N 0.560 121.132 120.500 0.120 0.000 2.319 26 R HA 0.226 4.566 4.340 -0.000 0.000 0.204 26 R C 0.717 177.097 176.300 0.133 0.000 0.954 26 R CA 0.100 56.282 56.100 0.137 0.000 1.066 26 R CB -0.827 29.557 30.300 0.140 0.000 0.991 26 R HN 0.136 nan 8.270 nan 0.000 0.486 27 A N 1.722 124.604 122.820 0.103 0.000 2.587 27 A HA 0.077 4.397 4.320 -0.000 0.000 0.235 27 A C -0.412 177.150 177.584 -0.036 0.000 1.044 27 A CA 0.343 52.412 52.037 0.053 0.000 0.754 27 A CB -0.233 18.781 19.000 0.025 0.000 0.968 27 A HN 0.337 nan 8.150 nan 0.000 0.509 28 F N 1.529 121.303 119.950 -0.293 0.000 2.536 28 F HA 0.435 4.962 4.527 -0.000 0.000 0.322 28 F C 0.267 175.772 175.800 -0.492 0.000 1.144 28 F CA -0.340 57.284 58.000 -0.626 0.000 0.924 28 F CB 1.160 39.953 39.000 -0.345 0.000 1.181 28 F HN 0.881 nan 8.300 nan 0.000 0.438 29 E N 4.738 124.211 120.200 -1.213 0.000 2.273 29 E HA -0.175 4.175 4.350 -0.000 0.000 0.177 29 E C -2.329 174.112 176.600 -0.265 0.000 1.511 29 E CA -0.040 55.971 56.400 -0.648 0.000 0.675 29 E CB -1.129 28.136 29.700 -0.725 0.000 1.094 29 E HN 0.360 nan 8.360 nan 0.000 0.348 30 P HA 0.169 nan 4.420 nan 0.000 0.282 30 P C -0.557 176.636 177.300 -0.177 0.000 1.249 30 P CA -0.205 62.810 63.100 -0.141 0.000 0.806 30 P CB 0.580 32.251 31.700 -0.049 0.000 0.984 31 Y N 0.505 120.756 120.300 -0.082 0.000 2.295 31 Y HA 0.096 4.645 4.550 -0.000 0.000 0.331 31 Y C 2.002 177.891 175.900 -0.019 0.000 1.311 31 Y CA -0.333 57.747 58.100 -0.034 0.000 1.430 31 Y CB 0.269 38.703 38.460 -0.043 0.000 1.339 31 Y HN 0.205 nan 8.280 nan 0.000 0.552 32 I N 1.369 122.045 120.570 0.177 0.000 2.493 32 I HA -0.226 3.943 4.170 -0.000 0.000 0.254 32 I C 1.861 178.010 176.117 0.053 0.000 1.160 32 I CA 1.497 62.843 61.300 0.077 0.000 1.445 32 I CB -0.612 37.420 38.000 0.053 0.000 1.086 32 I HN 0.792 nan 8.210 nan 0.000 0.433 33 D N -1.238 119.200 120.400 0.064 0.000 2.117 33 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 33 D C 1.877 178.191 176.300 0.023 0.000 0.982 33 D CA 1.828 55.841 54.000 0.020 0.000 0.828 33 D CB -1.239 39.558 40.800 -0.005 0.000 0.967 33 D HN 0.258 nan 8.370 nan 0.000 0.464 34 T N 1.130 115.710 114.554 0.045 0.000 2.720 34 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 34 T C 2.170 176.883 174.700 0.022 0.000 1.037 34 T CA 0.910 63.028 62.100 0.031 0.000 1.144 34 T CB -0.353 68.543 68.868 0.047 0.000 0.864 34 T HN 0.141 nan 8.240 nan 0.000 0.444 35 L N 0.110 121.349 121.223 0.027 0.000 2.046 35 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 35 L C 2.353 179.234 176.870 0.018 0.000 1.077 35 L CA 1.345 56.196 54.840 0.019 0.000 0.747 35 L CB -0.458 41.612 42.059 0.017 0.000 0.896 35 L HN 0.276 nan 8.230 nan 0.000 0.432 36 I N -1.000 119.577 120.570 0.012 0.000 2.876 36 I HA -0.177 3.992 4.170 -0.000 0.000 0.264 36 I C 2.038 178.158 176.117 0.006 0.000 1.204 36 I CA 0.717 62.022 61.300 0.007 0.000 1.485 36 I CB 0.102 38.096 38.000 -0.010 0.000 1.103 36 I HN 0.205 nan 8.210 nan 0.000 0.446 37 L N -0.320 120.905 121.223 0.003 0.000 2.298 37 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 37 L C 1.496 178.367 176.870 0.002 0.000 1.084 37 L CA 0.719 55.559 54.840 0.000 0.000 0.816 37 L CB -0.123 41.933 42.059 -0.004 0.000 0.967 37 L HN 0.162 nan 8.230 nan 0.000 0.460 38 D N -1.697 118.705 120.400 0.005 0.000 2.626 38 D HA 0.014 4.653 4.640 -0.000 0.000 0.274 38 D C 2.021 178.324 176.300 0.007 0.000 1.045 38 D CA 0.934 54.936 54.000 0.003 0.000 0.925 38 D CB 0.276 41.077 40.800 0.002 0.000 1.260 38 D HN 0.018 nan 8.370 nan 0.000 0.490 39 T N 0.922 115.483 114.554 0.011 0.000 2.894 39 T HA 0.198 4.548 4.350 -0.000 0.000 0.258 39 T C 1.113 175.829 174.700 0.025 0.000 1.043 39 T CA 0.633 62.742 62.100 0.015 0.000 1.141 39 T CB 0.519 69.397 68.868 0.015 0.000 0.873 39 T HN -0.051 nan 8.240 nan 0.000 0.449 40 L N -0.530 120.711 121.223 0.031 0.000 2.303 40 L HA 0.631 4.971 4.340 -0.000 0.000 0.256 40 L C -0.410 176.485 176.870 0.042 0.000 1.034 40 L CA -1.002 53.866 54.840 0.046 0.000 0.832 40 L CB 2.066 44.162 42.059 0.061 0.000 1.403 40 L HN -0.144 nan 8.230 nan 0.000 0.419 41 S N 1.247 116.980 115.700 0.054 0.000 2.594 41 S HA 0.450 4.920 4.470 -0.000 0.000 0.322 41 S C -0.936 173.710 174.600 0.077 0.000 1.085 41 S CA -0.494 57.736 58.200 0.050 0.000 1.116 41 S CB 0.560 63.782 63.200 0.037 0.000 0.979 41 S HN 0.410 nan 8.310 nan 0.000 0.465 42 L N 5.400 126.665 121.223 0.071 0.000 2.334 42 L HA 0.479 4.819 4.340 -0.000 0.000 0.286 42 L C 0.224 177.157 176.870 0.105 0.000 1.108 42 L CA 0.474 55.375 54.840 0.102 0.000 0.875 42 L CB 0.360 42.461 42.059 0.071 0.000 1.246 42 L HN 0.572 nan 8.230 nan 0.000 0.439 43 D N 3.618 124.101 120.400 0.138 0.000 2.367 43 D HA 0.049 4.689 4.640 -0.000 0.000 0.207 43 D C -0.832 175.595 176.300 0.211 0.000 1.034 43 D CA 0.747 54.825 54.000 0.129 0.000 0.861 43 D CB 0.294 41.150 40.800 0.093 0.000 0.943 43 D HN 0.455 nan 8.370 nan 0.000 0.515 44 Y N 0.384 120.736 120.300 0.087 0.000 2.390 44 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 44 Y C -1.778 174.242 175.900 0.201 0.000 1.151 44 Y CA -0.823 57.337 58.100 0.100 0.000 1.053 44 Y CB 1.249 39.734 38.460 0.043 0.000 1.277 44 Y HN -0.125 nan 8.280 nan 0.000 0.432 45 H N 5.497 124.343 119.070 -0.373 0.000 3.289 45 H HA 0.231 4.787 4.556 -0.000 0.000 0.330 45 H C -0.331 174.809 175.328 -0.313 0.000 1.187 45 H CA -0.281 55.653 56.048 -0.191 0.000 1.601 45 H CB 1.235 30.921 29.762 -0.127 0.000 1.997 45 H HN 0.998 nan 8.280 nan 0.000 0.489 46 E N 1.584 121.660 120.200 -0.206 0.000 2.265 46 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 46 E C 1.100 177.632 176.600 -0.113 0.000 0.996 46 E CA 1.771 58.027 56.400 -0.240 0.000 0.832 46 E CB 0.532 30.091 29.700 -0.236 0.000 0.756 46 E HN 0.574 nan 8.360 nan 0.000 0.491 47 T N 0.770 115.362 114.554 0.063 0.000 2.904 47 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 47 T C 1.929 176.595 174.700 -0.056 0.000 1.059 47 T CA 1.153 63.251 62.100 -0.003 0.000 1.137 47 T CB -0.058 68.867 68.868 0.096 0.000 0.879 47 T HN 0.350 nan 8.240 nan 0.000 0.467 48 I N -1.476 119.040 120.570 -0.091 0.000 4.240 48 I HA 0.413 4.583 4.170 -0.000 0.000 0.331 48 I C 0.548 176.602 176.117 -0.106 0.000 1.381 48 I CA -0.735 60.478 61.300 -0.144 0.000 1.136 48 I CB -0.116 37.732 38.000 -0.254 0.000 1.137 48 I HN 0.072 nan 8.210 nan 0.000 0.411 49 M N 0.907 120.452 119.600 -0.092 0.000 2.243 49 M HA 0.560 5.040 4.480 -0.000 0.000 0.341 49 M C 1.163 177.428 176.300 -0.059 0.000 1.130 49 M CA 0.539 55.791 55.300 -0.080 0.000 1.162 49 M CB 1.292 33.824 32.600 -0.114 0.000 1.497 49 M HN 0.061 nan 8.290 nan 0.000 0.456 50 A N 3.095 125.892 122.820 -0.038 0.000 1.897 50 A HA 0.286 4.605 4.320 -0.000 0.000 0.215 50 A C 1.338 178.913 177.584 -0.015 0.000 1.181 50 A CA 1.172 53.194 52.037 -0.025 0.000 0.620 50 A CB -0.816 18.174 19.000 -0.016 0.000 0.821 50 A HN 1.023 nan 8.150 nan 0.000 0.443 51 A N -0.598 122.219 122.820 -0.005 0.000 2.445 51 A HA 0.577 4.897 4.320 -0.000 0.000 0.242 51 A C 0.362 177.951 177.584 0.008 0.000 1.075 51 A CA 0.362 52.406 52.037 0.011 0.000 0.777 51 A CB -0.073 18.948 19.000 0.036 0.000 1.013 51 A HN 1.472 nan 8.150 nan 0.000 0.493 52 A N 0.752 123.582 122.820 0.018 0.000 2.485 52 A HA 0.901 5.221 4.320 -0.000 0.000 0.292 52 A C 0.876 178.484 177.584 0.039 0.000 1.147 52 A CA 0.257 52.307 52.037 0.021 0.000 0.750 52 A CB 0.535 19.540 19.000 0.008 0.000 1.331 52 A HN 2.846 nan 8.150 nan 0.000 0.419 53 G N 0.505 109.333 108.800 0.046 0.000 2.574 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.286 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.286 53 G C 0.480 175.415 174.900 0.060 0.000 1.212 53 G CA 0.874 46.002 45.100 0.046 0.000 0.979 53 G HN 0.776 nan 8.290 nan 0.000 0.557 54 D N 0.673 121.101 120.400 0.046 0.000 2.149 54 D HA 0.016 4.656 4.640 -0.000 0.000 0.198 54 D C 2.772 179.104 176.300 0.052 0.000 0.990 54 D CA 2.162 56.190 54.000 0.047 0.000 0.839 54 D CB -0.705 40.115 40.800 0.033 0.000 0.948 54 D HN 0.787 nan 8.370 nan 0.000 0.460 55 A N 0.993 123.843 122.820 0.049 0.000 1.930 55 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 55 A C 2.323 179.954 177.584 0.079 0.000 1.175 55 A CA 1.968 54.036 52.037 0.051 0.000 0.627 55 A CB -0.520 18.503 19.000 0.038 0.000 0.815 55 A HN 0.239 nan 8.150 nan 0.000 0.443 56 A N -0.121 122.761 122.820 0.103 0.000 1.898 56 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 56 A C 1.917 179.644 177.584 0.238 0.000 1.181 56 A CA 1.473 53.624 52.037 0.190 0.000 0.620 56 A CB -0.518 18.591 19.000 0.183 0.000 0.819 56 A HN 0.598 nan 8.150 nan 0.000 0.442 57 E N -0.128 120.159 120.200 0.146 0.000 2.085 57 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 57 E C 2.311 178.925 176.600 0.024 0.000 0.994 57 E CA 1.023 57.467 56.400 0.073 0.000 0.801 57 E CB -0.309 29.433 29.700 0.070 0.000 0.743 57 E HN 0.618 nan 8.360 nan 0.000 0.453 58 A N 1.603 124.448 122.820 0.041 0.000 1.902 58 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 58 A C 2.420 180.015 177.584 0.018 0.000 1.181 58 A CA 1.716 53.765 52.037 0.021 0.000 0.623 58 A CB -0.565 18.452 19.000 0.029 0.000 0.818 58 A HN 0.293 nan 8.150 nan 0.000 0.443 59 A N -0.572 122.285 122.820 0.062 0.000 1.902 59 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 59 A C 2.123 179.726 177.584 0.031 0.000 1.181 59 A CA 1.729 53.814 52.037 0.081 0.000 0.623 59 A CB -0.595 18.498 19.000 0.155 0.000 0.818 59 A HN 0.650 nan 8.150 nan 0.000 0.443 60 L N 0.009 121.204 121.223 -0.047 0.000 2.017 60 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 60 L C 2.326 179.042 176.870 -0.257 0.000 1.073 60 L CA 2.602 57.237 54.840 -0.342 0.000 0.745 60 L CB -0.648 40.971 42.059 -0.733 0.000 0.894 60 L HN 0.516 nan 8.230 nan 0.000 0.432 61 E N -0.520 119.579 120.200 -0.168 0.000 2.077 61 E HA -0.314 4.036 4.350 -0.000 0.000 0.193 61 E C 2.114 178.654 176.600 -0.101 0.000 0.989 61 E CA 1.658 57.980 56.400 -0.131 0.000 0.800 61 E CB -0.133 29.520 29.700 -0.078 0.000 0.746 61 E HN 0.740 nan 8.360 nan 0.000 0.452 62 Q N -0.218 119.543 119.800 -0.065 0.000 2.124 62 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 62 Q C 1.972 177.944 176.000 -0.047 0.000 0.977 62 Q CA 1.610 57.394 55.803 -0.032 0.000 0.850 62 Q CB -0.101 28.634 28.738 -0.003 0.000 0.901 62 Q HN 0.276 nan 8.270 nan 0.000 0.429 63 A N -0.251 122.509 122.820 -0.100 0.000 1.897 63 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 63 A C 2.146 179.558 177.584 -0.286 0.000 1.181 63 A CA 1.229 53.182 52.037 -0.140 0.000 0.620 63 A CB -0.509 18.399 19.000 -0.154 0.000 0.821 63 A HN 0.290 nan 8.150 nan 0.000 0.443 64 V N 0.986 120.640 119.914 -0.434 0.000 2.515 64 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 64 V C 1.445 177.502 176.094 -0.062 0.000 1.058 64 V CA 1.795 63.751 62.300 -0.574 0.000 1.064 64 V CB -0.701 30.854 31.823 -0.446 0.000 0.675 64 V HN 0.534 nan 8.190 nan 0.000 0.461 65 N N -0.197 118.483 118.700 -0.033 0.000 2.268 65 N HA 0.083 4.823 4.740 -0.000 0.000 0.204 65 N C 0.708 176.262 175.510 0.074 0.000 1.124 65 N CA 0.138 53.214 53.050 0.043 0.000 0.838 65 N CB 0.449 38.942 38.487 0.009 0.000 0.994 65 N HN 0.357 nan 8.380 nan 0.000 0.489 66 S N 2.182 117.943 115.700 0.103 0.000 2.549 66 S HA 0.104 4.574 4.470 -0.000 0.000 0.286 66 S C -1.069 173.612 174.600 0.135 0.000 1.314 66 S CA -0.962 57.324 58.200 0.144 0.000 1.062 66 S CB 0.949 64.267 63.200 0.196 0.000 0.865 66 S HN 0.127 nan 8.310 nan 0.000 0.498 67 P HA -0.058 nan 4.420 nan 0.000 0.233 67 P C 0.661 177.907 177.300 -0.091 0.000 1.167 67 P CA 1.023 64.093 63.100 -0.051 0.000 0.770 67 P CB -0.097 31.515 31.700 -0.146 0.000 0.837 68 H N -0.388 118.722 119.070 0.067 0.000 2.548 68 H HA 0.204 4.760 4.556 -0.000 0.000 0.268 68 H C 1.263 176.642 175.328 0.084 0.000 0.975 68 H CA 1.026 57.114 56.048 0.066 0.000 1.195 68 H CB -0.025 29.775 29.762 0.064 0.000 1.397 68 H HN 0.195 nan 8.280 nan 0.000 0.572 69 G N 1.141 110.075 108.800 0.223 0.000 2.730 69 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 69 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 69 G C -0.749 174.322 174.900 0.285 0.000 1.343 69 G CA -0.264 44.949 45.100 0.189 0.000 0.826 69 G HN 0.393 nan 8.290 nan 0.000 0.582 70 F N -1.412 118.582 119.950 0.074 0.000 2.662 70 F HA 0.865 5.392 4.527 -0.000 0.000 0.312 70 F C -0.462 175.372 175.800 0.057 0.000 1.113 70 F CA -2.071 55.971 58.000 0.070 0.000 0.951 70 F CB 1.149 40.183 39.000 0.056 0.000 1.344 70 F HN 0.556 nan 8.300 nan 0.000 0.462 71 I N 2.305 122.966 120.570 0.151 0.000 2.392 71 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 71 I C -0.182 176.044 176.117 0.182 0.000 0.985 71 I CA -1.038 60.276 61.300 0.024 0.000 1.221 71 I CB 1.744 39.770 38.000 0.043 0.000 1.366 71 I HN 0.918 nan 8.210 nan 0.000 0.467 72 A N 6.426 129.286 122.820 0.066 0.000 2.292 72 A HA 0.740 5.060 4.320 -0.000 0.000 0.319 72 A C -0.674 176.894 177.584 -0.027 0.000 1.206 72 A CA -0.475 51.642 52.037 0.134 0.000 0.835 72 A CB 1.009 20.094 19.000 0.141 0.000 1.164 72 A HN 0.454 nan 8.150 nan 0.000 0.505 73 V N 3.338 123.195 119.914 -0.095 0.000 2.417 73 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 73 V C -0.408 175.392 176.094 -0.491 0.000 1.024 73 V CA -0.453 61.670 62.300 -0.294 0.000 0.861 73 V CB 1.476 33.088 31.823 -0.351 0.000 0.985 73 V HN 0.633 nan 8.190 nan 0.000 0.436 74 V N 4.392 124.090 119.914 -0.359 0.000 2.448 74 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 74 V C -0.159 175.777 176.094 -0.263 0.000 1.025 74 V CA -0.592 61.531 62.300 -0.296 0.000 0.859 74 V CB 1.767 33.509 31.823 -0.135 0.000 0.988 74 V HN 0.966 nan 8.190 nan 0.000 0.431 75 E N 3.502 123.534 120.200 -0.279 0.000 2.171 75 E HA 0.662 5.012 4.350 -0.000 0.000 0.271 75 E C -0.013 176.579 176.600 -0.014 0.000 0.916 75 E CA 0.190 56.530 56.400 -0.100 0.000 0.774 75 E CB 1.781 31.463 29.700 -0.029 0.000 1.128 75 E HN 1.147 nan 8.360 nan 0.000 0.403 76 G N 1.993 110.803 108.800 0.017 0.000 2.650 76 G HA2 0.066 4.025 3.960 -0.000 0.000 0.686 76 G HA3 0.066 4.025 3.960 -0.000 0.000 0.686 76 G C 0.007 174.927 174.900 0.032 0.000 1.205 76 G CA -0.640 44.488 45.100 0.047 0.000 0.781 76 G HN 0.762 nan 8.290 nan 0.000 0.648 77 G N -0.881 107.944 108.800 0.042 0.000 2.572 77 G HA2 0.611 4.571 3.960 -0.000 0.000 0.261 77 G HA3 0.611 4.571 3.960 -0.000 0.000 0.261 77 G C 0.269 175.197 174.900 0.046 0.000 1.197 77 G CA -0.754 44.371 45.100 0.042 0.000 0.870 77 G HN 0.963 nan 8.290 nan 0.000 0.548 78 I N 2.201 122.801 120.570 0.049 0.000 2.312 78 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 78 I C -2.032 174.123 176.117 0.064 0.000 1.008 78 I CA -1.999 59.336 61.300 0.058 0.000 1.226 78 I CB 2.127 40.162 38.000 0.059 0.000 1.371 78 I HN 0.202 nan 8.210 nan 0.000 0.468 79 P HA 0.121 nan 4.420 nan 0.000 0.282 79 P C 0.554 177.918 177.300 0.106 0.000 1.274 79 P CA -0.208 62.946 63.100 0.089 0.000 0.770 79 P CB 0.876 32.653 31.700 0.128 0.000 0.867 80 T N -0.635 113.976 114.554 0.094 0.000 2.985 80 T HA 0.350 4.700 4.350 -0.000 0.000 0.254 80 T C 0.872 175.632 174.700 0.100 0.000 1.021 80 T CA -0.081 62.070 62.100 0.086 0.000 0.957 80 T CB -0.114 68.791 68.868 0.061 0.000 1.047 80 T HN 0.365 nan 8.240 nan 0.000 0.511 81 A N 1.190 124.096 122.820 0.144 0.000 2.466 81 A HA 0.610 4.930 4.320 -0.000 0.000 0.238 81 A C 1.458 179.146 177.584 0.172 0.000 1.074 81 A CA 0.137 52.276 52.037 0.171 0.000 0.774 81 A CB -1.045 18.091 19.000 0.227 0.000 1.015 81 A HN 1.767 nan 8.150 nan 0.000 0.498 82 A N 1.676 124.556 122.820 0.101 0.000 2.745 82 A HA -0.236 4.084 4.320 -0.000 0.000 0.296 82 A C 0.836 178.410 177.584 -0.017 0.000 1.500 82 A CA 1.510 53.556 52.037 0.015 0.000 0.766 82 A CB -2.386 16.576 19.000 -0.064 0.000 1.030 82 A HN 2.158 nan 8.150 nan 0.000 0.489 83 N N -2.702 116.006 118.700 0.015 0.000 2.741 83 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 83 N C 1.044 176.564 175.510 0.017 0.000 1.115 83 N CA 1.543 54.600 53.050 0.012 0.000 0.724 83 N CB -1.051 37.435 38.487 -0.003 0.000 1.090 83 N HN 2.565 nan 8.380 nan 0.000 0.558 84 G N -0.237 108.586 108.800 0.040 0.000 2.157 84 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 84 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 84 G C 0.693 175.612 174.900 0.033 0.000 0.979 84 G CA 0.477 45.613 45.100 0.060 0.000 0.650 84 G HN 0.632 nan 8.290 nan 0.000 0.529 85 I N -2.774 117.762 120.570 -0.058 0.000 3.001 85 I HA 0.236 4.406 4.170 -0.000 0.000 0.268 85 I C 1.913 177.950 176.117 -0.133 0.000 1.267 85 I CA 0.384 61.610 61.300 -0.124 0.000 1.472 85 I CB -0.637 37.241 38.000 -0.203 0.000 1.089 85 I HN 0.129 nan 8.210 nan 0.000 0.468 86 Y N 2.219 122.526 120.300 0.012 0.000 2.571 86 Y HA 0.370 4.920 4.550 -0.000 0.000 0.294 86 Y C 1.564 177.472 175.900 0.015 0.000 1.141 86 Y CA 0.210 58.315 58.100 0.009 0.000 1.308 86 Y CB -0.243 38.220 38.460 0.006 0.000 1.002 86 Y HN 0.300 nan 8.280 nan 0.000 0.551 87 G N 0.308 109.195 108.800 0.145 0.000 2.737 87 G HA2 0.593 4.553 3.960 -0.000 0.000 0.290 87 G HA3 0.593 4.553 3.960 -0.000 0.000 0.290 87 G C -1.097 173.848 174.900 0.076 0.000 1.482 87 G CA -0.801 44.361 45.100 0.104 0.000 1.017 87 G HN -0.051 nan 8.290 nan 0.000 0.529 88 K N 1.067 121.503 120.400 0.060 0.000 2.426 88 K HA 0.705 5.025 4.320 -0.000 0.000 0.251 88 K C -1.221 175.414 176.600 0.058 0.000 0.941 88 K CA -0.904 55.413 56.287 0.051 0.000 0.808 88 K CB 3.382 35.889 32.500 0.012 0.000 1.265 88 K HN 0.275 nan 8.250 nan 0.000 0.432 89 V N 1.367 121.328 119.914 0.078 0.000 2.588 89 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 89 V C 0.204 176.344 176.094 0.077 0.000 1.042 89 V CA -0.538 61.815 62.300 0.089 0.000 0.877 89 V CB 1.257 33.160 31.823 0.134 0.000 0.996 89 V HN 1.033 nan 8.190 nan 0.000 0.425 90 A N 4.300 127.140 122.820 0.034 0.000 2.799 90 A HA -0.282 4.038 4.320 -0.000 0.000 0.287 90 A C 1.159 178.579 177.584 -0.274 0.000 1.484 90 A CA 1.384 53.406 52.037 -0.024 0.000 0.813 90 A CB -2.194 16.869 19.000 0.105 0.000 1.009 90 A HN 1.654 nan 8.150 nan 0.000 0.545 91 N N -1.895 116.677 118.700 -0.213 0.000 2.741 91 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 91 N C -0.264 175.001 175.510 -0.408 0.000 1.115 91 N CA 1.148 54.042 53.050 -0.259 0.000 0.724 91 N CB -0.848 37.500 38.487 -0.232 0.000 1.090 91 N HN 0.887 nan 8.380 nan 0.000 0.558 92 H N 0.237 119.315 119.070 0.014 0.000 2.492 92 H HA 0.234 4.790 4.556 -0.000 0.000 0.345 92 H C 0.465 175.804 175.328 0.019 0.000 1.136 92 H CA 0.223 56.278 56.048 0.013 0.000 1.202 92 H CB 1.604 31.372 29.762 0.010 0.000 1.524 92 H HN 0.201 nan 8.280 nan 0.000 0.506 93 T N -0.845 113.794 114.554 0.141 0.000 2.898 93 T HA 0.089 4.439 4.350 -0.000 0.000 0.301 93 T C 1.625 176.387 174.700 0.102 0.000 1.049 93 T CA -0.598 61.558 62.100 0.093 0.000 1.095 93 T CB 0.776 69.684 68.868 0.068 0.000 0.976 93 T HN 0.533 nan 8.240 nan 0.000 0.539 94 M N 1.238 120.892 119.600 0.090 0.000 2.213 94 M HA -0.001 4.478 4.480 -0.000 0.000 0.263 94 M C 2.031 178.374 176.300 0.071 0.000 1.062 94 M CA 1.109 56.460 55.300 0.085 0.000 1.105 94 M CB -0.575 32.077 32.600 0.087 0.000 1.385 94 M HN 0.673 nan 8.290 nan 0.000 0.417 95 L N 0.784 122.051 121.223 0.073 0.000 2.017 95 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 95 L C 1.858 178.765 176.870 0.061 0.000 1.073 95 L CA 2.248 57.130 54.840 0.070 0.000 0.745 95 L CB -0.741 41.363 42.059 0.075 0.000 0.894 95 L HN 0.245 nan 8.230 nan 0.000 0.432 96 D N -0.723 119.713 120.400 0.060 0.000 2.117 96 D HA -0.200 4.439 4.640 -0.000 0.000 0.198 96 D C 2.140 178.448 176.300 0.013 0.000 0.982 96 D CA 1.730 55.755 54.000 0.041 0.000 0.828 96 D CB -0.152 40.679 40.800 0.053 0.000 0.967 96 D HN 0.501 nan 8.370 nan 0.000 0.464 97 I N -0.166 120.417 120.570 0.021 0.000 2.179 97 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 97 I C 2.420 178.533 176.117 -0.007 0.000 1.088 97 I CA 0.760 62.053 61.300 -0.011 0.000 1.357 97 I CB -0.247 37.765 38.000 0.020 0.000 1.051 97 I HN 0.223 nan 8.210 nan 0.000 0.409 98 C N -0.130 119.181 119.300 0.017 0.000 2.457 98 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 98 C C 3.146 178.139 174.990 0.006 0.000 1.309 98 C CA 0.928 59.955 59.018 0.015 0.000 1.735 98 C CB -0.862 26.892 27.740 0.023 0.000 1.992 98 C HN 0.474 nan 8.230 nan 0.000 0.493 99 S N 0.443 116.148 115.700 0.009 0.000 2.399 99 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 99 S C 1.946 176.539 174.600 -0.013 0.000 1.022 99 S CA 1.256 59.453 58.200 -0.005 0.000 0.983 99 S CB -0.229 62.986 63.200 0.026 0.000 0.803 99 S HN 0.647 nan 8.310 nan 0.000 0.480 100 R N 0.119 120.612 120.500 -0.012 0.000 2.100 100 R HA 0.259 4.599 4.340 -0.000 0.000 0.220 100 R C 2.011 178.313 176.300 0.004 0.000 1.091 100 R CA 0.820 56.910 56.100 -0.017 0.000 0.986 100 R CB -0.163 30.109 30.300 -0.046 0.000 0.888 100 R HN 0.365 nan 8.270 nan 0.000 0.444 101 I N 0.449 121.027 120.570 0.013 0.000 2.494 101 I HA -0.143 4.027 4.170 -0.000 0.000 0.250 101 I C 1.988 178.191 176.117 0.144 0.000 1.112 101 I CA 0.770 62.115 61.300 0.076 0.000 1.438 101 I CB -0.007 38.008 38.000 0.025 0.000 1.111 101 I HN 0.073 nan 8.210 nan 0.000 0.431 102 L N 0.922 122.186 121.223 0.069 0.000 2.093 102 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 102 L C -0.436 176.426 176.870 -0.013 0.000 1.085 102 L CA 1.295 56.159 54.840 0.039 0.000 0.755 102 L CB -1.928 40.130 42.059 -0.003 0.000 0.904 102 L HN 0.180 nan 8.230 nan 0.000 0.435 103 P HA -0.157 nan 4.420 nan 0.000 0.223 103 P C 1.048 178.323 177.300 -0.042 0.000 1.144 103 P CA 1.251 64.325 63.100 -0.043 0.000 0.783 103 P CB 0.007 31.682 31.700 -0.041 0.000 0.771 104 K N -1.092 119.309 120.400 0.001 0.000 2.400 104 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 104 K C 0.919 177.369 176.600 -0.251 0.000 1.033 104 K CA -0.182 56.107 56.287 0.002 0.000 1.021 104 K CB 0.093 32.703 32.500 0.182 0.000 0.808 104 K HN 0.070 nan 8.250 nan 0.000 0.505 105 A N 1.289 123.855 122.820 -0.423 0.000 2.407 105 A HA 0.026 4.346 4.320 -0.000 0.000 0.248 105 A C 0.959 178.251 177.584 -0.487 0.000 1.082 105 A CA -0.310 51.185 52.037 -0.904 0.000 0.785 105 A CB 0.482 19.119 19.000 -0.605 0.000 1.020 105 A HN 0.076 nan 8.150 nan 0.000 0.489 106 Q N -0.035 119.487 119.800 -0.463 0.000 2.172 106 Q HA 0.111 4.451 4.340 -0.000 0.000 0.200 106 Q C 0.579 176.483 176.000 -0.161 0.000 0.964 106 Q CA 1.542 57.231 55.803 -0.189 0.000 0.855 106 Q CB -0.293 28.415 28.738 -0.050 0.000 0.918 106 Q HN 0.924 nan 8.270 nan 0.000 0.444 107 A N -0.512 122.147 122.820 -0.268 0.000 2.604 107 A HA 0.600 4.920 4.320 -0.000 0.000 0.295 107 A C -1.337 176.080 177.584 -0.279 0.000 1.067 107 A CA -0.602 51.241 52.037 -0.324 0.000 0.683 107 A CB 1.739 20.325 19.000 -0.689 0.000 1.281 107 A HN -0.070 nan 8.150 nan 0.000 0.407 108 V N 2.073 121.856 119.914 -0.219 0.000 2.531 108 V HA 0.512 4.632 4.120 -0.000 0.000 0.301 108 V C -0.624 175.384 176.094 -0.142 0.000 1.034 108 V CA -0.206 62.002 62.300 -0.153 0.000 0.865 108 V CB 1.522 33.278 31.823 -0.111 0.000 0.995 108 V HN 0.702 nan 8.190 nan 0.000 0.424 109 I N 3.800 124.296 120.570 -0.123 0.000 2.362 109 I HA 0.621 4.791 4.170 -0.000 0.000 0.289 109 I C 0.496 176.567 176.117 -0.077 0.000 0.994 109 I CA -0.604 60.642 61.300 -0.089 0.000 1.158 109 I CB 1.831 39.786 38.000 -0.076 0.000 1.315 109 I HN 0.688 nan 8.210 nan 0.000 0.451 110 A N 6.711 129.490 122.820 -0.068 0.000 2.350 110 A HA 0.319 4.639 4.320 -0.000 0.000 0.293 110 A C -1.125 176.448 177.584 -0.019 0.000 1.231 110 A CA 0.028 52.019 52.037 -0.077 0.000 0.883 110 A CB -0.115 18.811 19.000 -0.122 0.000 1.133 110 A HN 0.605 nan 8.150 nan 0.000 0.533 111 Y N 2.225 122.433 120.300 -0.153 0.000 2.328 111 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 111 Y C 0.351 176.216 175.900 -0.059 0.000 0.958 111 Y CA 0.115 58.158 58.100 -0.094 0.000 1.167 111 Y CB 1.215 39.623 38.460 -0.087 0.000 1.151 111 Y HN 1.458 nan 8.280 nan 0.000 0.470 112 G N 3.241 111.767 108.800 -0.458 0.000 3.226 112 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.685 112 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.685 112 G C 0.337 175.120 174.900 -0.195 0.000 1.207 112 G CA -0.377 44.540 45.100 -0.305 0.000 0.877 112 G HN 0.653 nan 8.290 nan 0.000 0.585 113 T N 1.051 115.548 114.554 -0.094 0.000 2.760 113 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 113 T C 2.646 177.385 174.700 0.065 0.000 1.047 113 T CA 2.358 64.458 62.100 -0.000 0.000 1.139 113 T CB -0.284 68.756 68.868 0.287 0.000 0.855 113 T HN 0.771 nan 8.240 nan 0.000 0.471 114 C N 1.451 120.809 119.300 0.097 0.000 2.436 114 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 114 C C 3.223 178.225 174.990 0.020 0.000 1.241 114 C CA 0.431 59.505 59.018 0.095 0.000 1.721 114 C CB -1.453 26.339 27.740 0.086 0.000 2.043 114 C HN 0.668 nan 8.230 nan 0.000 0.472 115 A N 0.990 123.787 122.820 -0.038 0.000 1.933 115 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 115 A C 2.265 179.770 177.584 -0.132 0.000 1.175 115 A CA 2.674 54.670 52.037 -0.067 0.000 0.628 115 A CB -1.111 17.840 19.000 -0.081 0.000 0.814 115 A HN 0.726 nan 8.150 nan 0.000 0.444 116 T N -3.952 110.428 114.554 -0.290 0.000 2.770 116 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 116 T C 1.066 175.553 174.700 -0.354 0.000 1.039 116 T CA 1.426 63.196 62.100 -0.550 0.000 1.142 116 T CB -0.324 67.825 68.868 -1.199 0.000 0.868 116 T HN 0.275 nan 8.240 nan 0.000 0.435 117 F N 0.524 120.502 119.950 0.046 0.000 2.798 117 F HA 0.623 5.149 4.527 -0.000 0.000 0.328 117 F C 1.897 177.743 175.800 0.076 0.000 1.098 117 F CA -0.729 57.307 58.000 0.060 0.000 1.172 117 F CB 0.510 39.558 39.000 0.081 0.000 1.072 117 F HN 0.475 nan 8.300 nan 0.000 0.555 118 G N -0.140 108.779 108.800 0.198 0.000 2.424 118 G HA2 0.102 4.062 3.960 -0.000 0.000 0.207 118 G HA3 0.102 4.062 3.960 -0.000 0.000 0.207 118 G C 1.029 176.020 174.900 0.151 0.000 1.061 118 G CA 0.115 45.303 45.100 0.147 0.000 0.657 118 G HN 1.101 nan 8.290 nan 0.000 0.508 119 G N -1.170 107.784 108.800 0.258 0.000 2.601 119 G HA2 0.006 3.966 3.960 -0.000 0.000 0.252 119 G HA3 0.006 3.966 3.960 -0.000 0.000 0.252 119 G C 1.284 176.258 174.900 0.123 0.000 1.294 119 G CA 1.893 47.192 45.100 0.331 0.000 0.912 119 G HN 1.742 nan 8.290 nan 0.000 0.574 120 V N 1.577 121.438 119.914 -0.090 0.000 2.407 120 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 120 V C 2.931 178.728 176.094 -0.495 0.000 1.055 120 V CA 3.207 65.005 62.300 -0.837 0.000 1.049 120 V CB -0.471 30.806 31.823 -0.909 0.000 0.662 120 V HN 0.891 nan 8.190 nan 0.000 0.455 121 Q N 0.231 119.887 119.800 -0.241 0.000 2.436 121 Q HA 0.049 4.389 4.340 -0.000 0.000 0.209 121 Q C 1.820 177.739 176.000 -0.135 0.000 0.965 121 Q CA 1.498 57.191 55.803 -0.183 0.000 0.910 121 Q CB -0.511 28.156 28.738 -0.119 0.000 0.980 121 Q HN 0.636 nan 8.270 nan 0.000 0.491 122 A N 0.927 123.696 122.820 -0.085 0.000 2.251 122 A HA 0.473 4.793 4.320 -0.000 0.000 0.209 122 A C 1.200 178.760 177.584 -0.039 0.000 1.187 122 A CA 0.353 52.370 52.037 -0.034 0.000 0.823 122 A CB -0.247 18.774 19.000 0.035 0.000 0.846 122 A HN 0.448 nan 8.150 nan 0.000 0.486 123 A N 0.611 123.374 122.820 -0.095 0.000 2.483 123 A HA 0.356 4.676 4.320 -0.000 0.000 0.238 123 A C 0.376 177.916 177.584 -0.073 0.000 1.070 123 A CA -0.247 51.748 52.037 -0.069 0.000 0.770 123 A CB -0.006 18.910 19.000 -0.139 0.000 1.008 123 A HN 0.481 nan 8.150 nan 0.000 0.497 124 K N 1.803 122.177 120.400 -0.044 0.000 2.524 124 K HA 0.089 4.409 4.320 -0.000 0.000 0.279 124 K C -1.581 174.982 176.600 -0.062 0.000 0.993 124 K CA -0.303 55.957 56.287 -0.045 0.000 1.030 124 K CB 0.364 32.845 32.500 -0.032 0.000 0.891 124 K HN 0.558 nan 8.250 nan 0.000 0.488 125 P HA 0.006 nan 4.420 nan 0.000 0.254 125 P C -0.907 176.356 177.300 -0.061 0.000 1.494 125 P CA -0.030 63.039 63.100 -0.052 0.000 0.961 125 P CB -0.149 31.523 31.700 -0.046 0.000 1.493 126 N N 1.458 120.111 118.700 -0.079 0.000 2.671 126 N HA -0.115 4.625 4.740 -0.000 0.000 0.261 126 N C -1.414 174.029 175.510 -0.113 0.000 1.053 126 N CA -0.297 52.701 53.050 -0.088 0.000 0.732 126 N CB 0.027 38.483 38.487 -0.052 0.000 0.887 126 N HN 0.156 nan 8.380 nan 0.000 0.546 127 P HA -0.142 nan 4.420 nan 0.000 0.220 127 P C 1.152 178.246 177.300 -0.344 0.000 1.148 127 P CA 1.593 64.567 63.100 -0.210 0.000 0.803 127 P CB -0.094 31.466 31.700 -0.232 0.000 0.782 128 T N -5.183 109.144 114.554 -0.377 0.000 3.122 128 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 128 T C 1.279 175.927 174.700 -0.087 0.000 1.067 128 T CA 0.244 62.084 62.100 -0.432 0.000 0.966 128 T CB -1.112 67.513 68.868 -0.404 0.000 1.002 128 T HN 0.228 nan 8.240 nan 0.000 0.542 129 G N 1.547 110.311 108.800 -0.060 0.000 2.323 129 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.292 129 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.292 129 G C 0.260 175.169 174.900 0.015 0.000 1.040 129 G CA -0.121 44.979 45.100 0.001 0.000 0.942 129 G HN 1.216 nan 8.290 nan 0.000 0.506 130 A N -0.327 122.490 122.820 -0.005 0.000 2.440 130 A HA 0.669 4.989 4.320 -0.000 0.000 0.251 130 A C 0.636 178.241 177.584 0.036 0.000 1.089 130 A CA 0.461 52.508 52.037 0.015 0.000 0.779 130 A CB 0.543 19.541 19.000 -0.004 0.000 1.022 130 A HN 0.555 nan 8.150 nan 0.000 0.492 131 K N 1.226 121.656 120.400 0.051 0.000 2.435 131 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 131 K C 0.378 177.021 176.600 0.071 0.000 0.954 131 K CA -0.521 55.805 56.287 0.065 0.000 0.820 131 K CB 2.175 34.714 32.500 0.065 0.000 1.292 131 K HN 0.832 nan 8.250 nan 0.000 0.436 132 G N 0.153 109.007 108.800 0.090 0.000 2.667 132 G HA2 0.123 4.083 3.960 -0.000 0.000 0.250 132 G HA3 0.123 4.083 3.960 -0.000 0.000 0.250 132 G C 1.050 175.979 174.900 0.048 0.000 1.212 132 G CA -0.583 44.559 45.100 0.070 0.000 0.874 132 G HN 0.312 nan 8.290 nan 0.000 0.561 133 V N 1.106 121.029 119.914 0.014 0.000 2.255 133 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 133 V C 2.689 178.794 176.094 0.018 0.000 1.051 133 V CA 2.075 64.380 62.300 0.007 0.000 1.018 133 V CB -0.484 31.324 31.823 -0.025 0.000 0.641 133 V HN 0.653 nan 8.190 nan 0.000 0.445 134 N N -0.042 118.669 118.700 0.019 0.000 2.244 134 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 134 N C 1.618 177.160 175.510 0.054 0.000 1.016 134 N CA 1.482 54.548 53.050 0.027 0.000 0.866 134 N CB -0.426 38.080 38.487 0.031 0.000 0.980 134 N HN 0.585 nan 8.380 nan 0.000 0.430 135 D N 0.776 121.219 120.400 0.072 0.000 2.084 135 D HA 0.010 4.650 4.640 -0.000 0.000 0.196 135 D C 1.760 178.118 176.300 0.097 0.000 0.985 135 D CA 1.358 55.407 54.000 0.082 0.000 0.826 135 D CB -0.225 40.626 40.800 0.086 0.000 0.978 135 D HN 0.143 nan 8.370 nan 0.000 0.456 136 A N -0.023 122.853 122.820 0.093 0.000 1.940 136 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 136 A C 2.165 179.864 177.584 0.191 0.000 1.176 136 A CA 1.180 53.289 52.037 0.119 0.000 0.631 136 A CB -0.455 18.600 19.000 0.092 0.000 0.814 136 A HN 0.412 nan 8.150 nan 0.000 0.446 137 L N -1.736 119.550 121.223 0.105 0.000 2.959 137 L HA 0.176 4.516 4.340 -0.000 0.000 0.259 137 L C 1.726 178.542 176.870 -0.089 0.000 1.185 137 L CA -0.024 54.799 54.840 -0.027 0.000 0.998 137 L CB 0.042 42.061 42.059 -0.066 0.000 1.337 137 L HN 0.354 nan 8.230 nan 0.000 0.555 138 K N 1.264 121.709 120.400 0.075 0.000 2.089 138 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 138 K C 2.016 178.642 176.600 0.043 0.000 1.048 138 K CA 2.483 58.808 56.287 0.064 0.000 0.926 138 K CB -0.070 32.493 32.500 0.106 0.000 0.714 138 K HN 0.642 nan 8.250 nan 0.000 0.448 139 H N -1.375 117.700 119.070 0.009 0.000 2.546 139 H HA 0.022 4.578 4.556 -0.000 0.000 0.277 139 H C 1.332 176.664 175.328 0.006 0.000 1.004 139 H CA 0.773 56.826 56.048 0.008 0.000 1.231 139 H CB -0.047 29.721 29.762 0.009 0.000 1.382 139 H HN 0.151 nan 8.280 nan 0.000 0.580 140 L N 0.364 121.315 121.223 -0.453 0.000 2.667 140 L HA 0.345 4.685 4.340 -0.000 0.000 0.232 140 L C 1.373 178.158 176.870 -0.143 0.000 1.138 140 L CA 0.264 54.928 54.840 -0.294 0.000 0.921 140 L CB 0.383 42.223 42.059 -0.365 0.000 1.180 140 L HN 0.679 nan 8.230 nan 0.000 0.487 141 G N 0.660 109.401 108.800 -0.099 0.000 2.153 141 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 141 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 141 G C 0.290 175.155 174.900 -0.058 0.000 0.994 141 G CA 0.153 45.220 45.100 -0.055 0.000 0.698 141 G HN 0.141 nan 8.290 nan 0.000 0.521 142 V N 0.426 120.294 119.914 -0.076 0.000 2.479 142 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 142 V C 0.707 176.774 176.094 -0.045 0.000 1.031 142 V CA 0.605 62.866 62.300 -0.065 0.000 1.038 142 V CB 1.139 32.920 31.823 -0.071 0.000 0.981 142 V HN 0.350 nan 8.190 nan 0.000 0.478 143 K N 4.585 124.958 120.400 -0.045 0.000 2.579 143 K HA 0.620 4.940 4.320 -0.000 0.000 0.225 143 K C -0.206 176.365 176.600 -0.048 0.000 0.992 143 K CA -0.245 56.022 56.287 -0.034 0.000 1.018 143 K CB 1.699 34.185 32.500 -0.024 0.000 1.249 143 K HN 0.755 nan 8.250 nan 0.000 0.489 144 A N 3.227 126.017 122.820 -0.051 0.000 2.388 144 A HA 0.344 4.664 4.320 -0.000 0.000 0.257 144 A C 0.208 177.754 177.584 -0.063 0.000 1.095 144 A CA -0.529 51.467 52.037 -0.069 0.000 0.791 144 A CB 0.031 18.988 19.000 -0.071 0.000 1.029 144 A HN 0.729 nan 8.150 nan 0.000 0.489 145 I N 2.531 123.059 120.570 -0.070 0.000 2.598 145 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 145 I C -0.034 176.046 176.117 -0.062 0.000 1.140 145 I CA 0.082 61.351 61.300 -0.051 0.000 1.420 145 I CB 0.206 38.184 38.000 -0.037 0.000 1.387 145 I HN 0.506 nan 8.210 nan 0.000 0.553 146 N N 7.989 126.636 118.700 -0.089 0.000 2.426 146 N HA 0.420 5.160 4.740 -0.000 0.000 0.257 146 N C -0.581 174.811 175.510 -0.197 0.000 1.002 146 N CA -0.214 52.725 53.050 -0.185 0.000 0.942 146 N CB 1.408 39.741 38.487 -0.257 0.000 1.112 146 N HN 0.427 nan 8.380 nan 0.000 0.499 147 I N 1.974 122.477 120.570 -0.111 0.000 2.347 147 I HA 0.347 4.517 4.170 -0.000 0.000 0.283 147 I C 0.411 176.461 176.117 -0.112 0.000 1.058 147 I CA -0.643 60.673 61.300 0.026 0.000 1.202 147 I CB 0.853 39.042 38.000 0.314 0.000 1.386 147 I HN 0.339 nan 8.210 nan 0.000 0.475 148 A N 4.769 127.423 122.820 -0.276 0.000 2.264 148 A HA 0.963 5.283 4.320 -0.000 0.000 0.304 148 A C 0.367 178.001 177.584 0.084 0.000 1.100 148 A CA 0.019 51.938 52.037 -0.197 0.000 0.839 148 A CB 1.052 19.920 19.000 -0.220 0.000 1.121 148 A HN 0.903 nan 8.150 nan 0.000 0.496 149 G N -2.232 106.576 108.800 0.013 0.000 2.334 149 G HA2 0.312 4.272 3.960 -0.000 0.000 0.566 149 G HA3 0.312 4.272 3.960 -0.000 0.000 0.566 149 G C -0.879 174.003 174.900 -0.031 0.000 1.413 149 G CA -0.078 45.029 45.100 0.011 0.000 0.993 149 G HN 1.863 nan 8.290 nan 0.000 0.642 150 C N 3.399 122.677 119.300 -0.036 0.000 3.445 150 C HA 0.693 5.152 4.460 -0.000 0.000 0.213 150 C C -1.435 173.561 174.990 0.010 0.000 1.319 150 C CA -0.919 58.131 59.018 0.052 0.000 1.402 150 C CB -0.932 26.936 27.740 0.213 0.000 1.819 150 C HN 0.797 nan 8.230 nan 0.000 0.491 151 P HA 0.581 nan 4.420 nan 0.000 0.281 151 P C -2.909 174.387 177.300 -0.008 0.000 1.281 151 P CA -1.395 61.685 63.100 -0.033 0.000 0.811 151 P CB 0.417 32.125 31.700 0.015 0.000 1.154 152 P HA 0.091 nan 4.420 nan 0.000 0.273 152 P C 0.009 177.470 177.300 0.267 0.000 1.250 152 P CA -0.300 62.841 63.100 0.068 0.000 0.793 152 P CB 0.224 31.889 31.700 -0.058 0.000 1.011 153 N N 1.850 120.706 118.700 0.259 0.000 2.452 153 N HA 0.028 4.768 4.740 -0.000 0.000 0.266 153 N C -1.399 174.214 175.510 0.172 0.000 1.175 153 N CA -1.479 51.657 53.050 0.142 0.000 0.945 153 N CB 0.316 38.667 38.487 -0.227 0.000 1.063 153 N HN 0.224 nan 8.380 nan 0.000 0.472 154 P HA -0.152 nan 4.420 nan 0.000 0.222 154 P C 1.208 178.544 177.300 0.059 0.000 1.147 154 P CA 0.868 64.082 63.100 0.189 0.000 0.790 154 P CB -0.023 31.782 31.700 0.174 0.000 0.780 155 Y N 2.174 122.399 120.300 -0.125 0.000 2.193 155 Y HA -0.241 4.309 4.550 -0.000 0.000 0.285 155 Y C 1.895 177.554 175.900 -0.403 0.000 1.166 155 Y CA 1.833 59.803 58.100 -0.218 0.000 1.181 155 Y CB -0.710 37.597 38.460 -0.256 0.000 0.976 155 Y HN -0.089 nan 8.280 nan 0.000 0.520 156 N N 0.079 118.582 118.700 -0.329 0.000 2.300 156 N HA -0.118 4.621 4.740 -0.000 0.000 0.179 156 N C 1.719 177.058 175.510 -0.285 0.000 1.016 156 N CA 1.179 53.768 53.050 -0.769 0.000 0.876 156 N CB -0.525 37.657 38.487 -0.508 0.000 0.979 156 N HN 0.412 nan 8.380 nan 0.000 0.432 157 L N 0.740 121.923 121.223 -0.066 0.000 2.044 157 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 157 L C 1.909 178.728 176.870 -0.085 0.000 1.075 157 L CA 1.249 56.044 54.840 -0.076 0.000 0.747 157 L CB -0.615 41.245 42.059 -0.331 0.000 0.903 157 L HN -0.135 nan 8.230 nan 0.000 0.435 158 V N 0.299 120.139 119.914 -0.123 0.000 2.343 158 V HA -0.193 3.926 4.120 -0.000 0.000 0.247 158 V C 2.625 178.676 176.094 -0.071 0.000 1.051 158 V CA 1.734 63.977 62.300 -0.095 0.000 1.036 158 V CB -1.659 30.095 31.823 -0.116 0.000 0.654 158 V HN 0.636 nan 8.190 nan 0.000 0.451 159 G N -0.534 108.174 108.800 -0.152 0.000 2.422 159 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 159 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 159 G C 1.693 176.745 174.900 0.254 0.000 1.146 159 G CA 1.554 46.676 45.100 0.038 0.000 0.769 159 G HN 0.476 nan 8.290 nan 0.000 0.547 160 T N 1.145 115.858 114.554 0.264 0.000 2.770 160 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 160 T C 2.402 177.246 174.700 0.239 0.000 1.039 160 T CA 0.798 63.066 62.100 0.280 0.000 1.142 160 T CB -0.120 68.891 68.868 0.238 0.000 0.868 160 T HN 0.231 nan 8.240 nan 0.000 0.435 161 I N 0.846 121.509 120.570 0.156 0.000 2.179 161 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 161 I C 2.468 178.701 176.117 0.194 0.000 1.088 161 I CA 0.939 62.341 61.300 0.170 0.000 1.357 161 I CB -0.423 37.632 38.000 0.093 0.000 1.051 161 I HN 0.075 nan 8.210 nan 0.000 0.409 162 V N 0.163 120.158 119.914 0.135 0.000 2.332 162 V HA -0.338 3.781 4.120 -0.000 0.000 0.248 162 V C 2.282 178.452 176.094 0.126 0.000 1.055 162 V CA 2.062 64.419 62.300 0.096 0.000 1.038 162 V CB -0.805 31.049 31.823 0.051 0.000 0.651 162 V HN 0.417 nan 8.190 nan 0.000 0.450 163 Y N -0.103 120.243 120.300 0.077 0.000 2.128 163 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 163 Y C 2.471 178.415 175.900 0.074 0.000 1.154 163 Y CA 2.164 60.304 58.100 0.066 0.000 1.149 163 Y CB -0.572 37.937 38.460 0.081 0.000 0.976 163 Y HN 0.373 nan 8.280 nan 0.000 0.505 164 Y N 0.259 120.703 120.300 0.241 0.000 2.181 164 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 164 Y C 1.987 177.910 175.900 0.038 0.000 1.146 164 Y CA 1.958 60.149 58.100 0.152 0.000 1.164 164 Y CB -0.629 37.905 38.460 0.123 0.000 0.982 164 Y HN 0.167 nan 8.280 nan 0.000 0.515 165 L N 0.244 121.425 121.223 -0.070 0.000 2.141 165 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 165 L C 2.585 179.330 176.870 -0.209 0.000 1.094 165 L CA 1.717 56.444 54.840 -0.187 0.000 0.763 165 L CB -0.529 41.510 42.059 -0.033 0.000 0.908 165 L HN 0.161 nan 8.230 nan 0.000 0.437 166 K N 0.226 120.517 120.400 -0.181 0.000 2.031 166 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 166 K C 1.653 178.101 176.600 -0.254 0.000 1.049 166 K CA 1.328 57.493 56.287 -0.202 0.000 0.939 166 K CB 0.139 32.510 32.500 -0.214 0.000 0.717 166 K HN 0.283 nan 8.250 nan 0.000 0.438 167 N N 0.265 118.760 118.700 -0.342 0.000 2.356 167 N HA -0.006 4.734 4.740 -0.000 0.000 0.178 167 N C -0.297 175.081 175.510 -0.220 0.000 1.075 167 N CA 0.341 53.201 53.050 -0.317 0.000 0.889 167 N CB 0.674 38.843 38.487 -0.529 0.000 0.999 167 N HN 0.042 nan 8.380 nan 0.000 0.464 168 K N -0.594 119.618 120.400 -0.313 0.000 3.339 168 K HA -0.134 4.186 4.320 -0.000 0.000 0.299 168 K C -0.783 175.751 176.600 -0.109 0.000 1.270 168 K CA 0.766 56.844 56.287 -0.348 0.000 0.875 168 K CB -1.643 30.734 32.500 -0.204 0.000 1.298 168 K HN 0.413 nan 8.250 nan 0.000 0.485 169 A N -1.217 121.642 122.820 0.065 0.000 2.610 169 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 169 A C -0.791 177.065 177.584 0.453 0.000 1.086 169 A CA -0.423 51.773 52.037 0.265 0.000 0.677 169 A CB 1.139 20.239 19.000 0.167 0.000 1.278 169 A HN 0.500 nan 8.150 nan 0.000 0.414 170 A N 1.499 124.508 122.820 0.316 0.000 2.386 170 A HA 0.702 5.022 4.320 -0.000 0.000 0.248 170 A C -2.042 175.617 177.584 0.125 0.000 1.082 170 A CA -0.943 51.219 52.037 0.209 0.000 0.789 170 A CB -0.546 18.499 19.000 0.075 0.000 1.025 170 A HN 0.625 nan 8.150 nan 0.000 0.490 171 P HA 0.166 nan 4.420 nan 0.000 0.277 171 P C -0.335 176.827 177.300 -0.229 0.000 1.271 171 P CA -0.651 62.087 63.100 -0.604 0.000 0.795 171 P CB 0.327 31.351 31.700 -1.126 0.000 1.101 172 E N 0.155 120.242 120.200 -0.189 0.000 2.529 172 E HA 0.054 4.404 4.350 -0.000 0.000 0.259 172 E C -0.791 175.761 176.600 -0.080 0.000 0.966 172 E CA 0.141 56.486 56.400 -0.092 0.000 0.937 172 E CB -0.115 29.540 29.700 -0.074 0.000 0.923 172 E HN 0.265 nan 8.360 nan 0.000 0.468 173 L N 4.033 125.234 121.223 -0.036 0.000 2.342 173 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 173 L C 0.206 177.078 176.870 0.002 0.000 1.008 173 L CA -1.269 53.563 54.840 -0.014 0.000 0.818 173 L CB 1.487 43.540 42.059 -0.010 0.000 1.296 173 L HN 0.680 nan 8.230 nan 0.000 0.427 174 D N -0.150 120.260 120.400 0.017 0.000 2.440 174 D HA 0.026 4.666 4.640 -0.000 0.000 0.269 174 D C 1.032 177.343 176.300 0.018 0.000 1.249 174 D CA -0.182 53.832 54.000 0.023 0.000 1.055 174 D CB 0.520 41.346 40.800 0.043 0.000 1.104 174 D HN 0.493 nan 8.370 nan 0.000 0.561 175 S N -1.408 114.301 115.700 0.016 0.000 2.515 175 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 175 S C 1.562 176.173 174.600 0.018 0.000 0.987 175 S CA 0.088 58.295 58.200 0.012 0.000 0.936 175 S CB -0.605 62.597 63.200 0.004 0.000 0.766 175 S HN 0.486 nan 8.310 nan 0.000 0.528 176 L N 0.904 122.145 121.223 0.030 0.000 2.741 176 L HA 0.363 4.703 4.340 -0.000 0.000 0.237 176 L C 0.437 177.370 176.870 0.105 0.000 1.178 176 L CA -0.251 54.640 54.840 0.084 0.000 0.973 176 L CB -0.730 41.388 42.059 0.098 0.000 1.255 176 L HN 0.204 nan 8.230 nan 0.000 0.498 177 N N 1.218 119.943 118.700 0.041 0.000 2.741 177 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 177 N C -0.171 175.323 175.510 -0.026 0.000 1.115 177 N CA 0.724 53.781 53.050 0.012 0.000 0.724 177 N CB -0.566 37.929 38.487 0.014 0.000 1.090 177 N HN 0.356 nan 8.380 nan 0.000 0.558 178 R N 0.067 120.538 120.500 -0.049 0.000 2.474 178 R HA 0.457 4.796 4.340 -0.000 0.000 0.295 178 R C -2.439 173.900 176.300 0.065 0.000 0.980 178 R CA -1.769 54.255 56.100 -0.128 0.000 0.934 178 R CB 0.880 30.883 30.300 -0.495 0.000 1.101 178 R HN 0.007 nan 8.270 nan 0.000 0.469 179 P HA -0.051 nan 4.420 nan 0.000 0.263 179 P C 0.689 178.082 177.300 0.154 0.000 1.195 179 P CA 0.286 63.461 63.100 0.126 0.000 0.762 179 P CB 0.758 32.544 31.700 0.144 0.000 0.799 180 T N 0.332 114.888 114.554 0.003 0.000 3.007 180 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 180 T C 1.410 176.045 174.700 -0.108 0.000 1.107 180 T CA 0.997 63.098 62.100 0.001 0.000 1.118 180 T CB -0.886 67.965 68.868 -0.028 0.000 0.889 180 T HN 0.429 nan 8.240 nan 0.000 0.506 181 M N -1.256 118.153 119.600 -0.320 0.000 2.460 181 M HA 0.242 4.722 4.480 -0.000 0.000 0.263 181 M C 0.947 176.923 176.300 -0.540 0.000 1.071 181 M CA 1.345 56.343 55.300 -0.503 0.000 1.096 181 M CB -0.653 31.502 32.600 -0.742 0.000 1.408 181 M HN 0.191 nan 8.290 nan 0.000 0.463 182 F N -1.263 118.658 119.950 -0.049 0.000 2.747 182 F HA 0.341 4.868 4.527 -0.000 0.000 0.305 182 F C 0.864 176.371 175.800 -0.489 0.000 1.065 182 F CA -0.385 57.447 58.000 -0.279 0.000 1.230 182 F CB 0.065 38.815 39.000 -0.417 0.000 1.027 182 F HN -0.064 nan 8.300 nan 0.000 0.607 183 F N -0.173 119.860 119.950 0.138 0.000 2.668 183 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 183 F C 1.979 177.800 175.800 0.034 0.000 1.106 183 F CA -0.202 57.851 58.000 0.089 0.000 1.289 183 F CB -0.157 38.905 39.000 0.104 0.000 1.006 183 F HN -0.024 nan 8.300 nan 0.000 0.535 184 G N -0.520 108.339 108.800 0.099 0.000 2.650 184 G HA2 0.004 3.964 3.960 -0.000 0.000 0.214 184 G HA3 0.004 3.964 3.960 -0.000 0.000 0.214 184 G C 0.562 175.480 174.900 0.030 0.000 1.136 184 G CA 0.254 45.385 45.100 0.052 0.000 0.789 184 G HN 0.279 nan 8.290 nan 0.000 0.536 185 Q N 0.177 119.986 119.800 0.015 0.000 2.394 185 Q HA 0.409 4.749 4.340 -0.000 0.000 0.273 185 Q C -0.415 175.591 176.000 0.009 0.000 1.089 185 Q CA -0.701 55.099 55.803 -0.004 0.000 0.812 185 Q CB 1.959 30.670 28.738 -0.044 0.000 1.353 185 Q HN 0.190 nan 8.270 nan 0.000 0.438 186 T N -2.124 112.441 114.554 0.018 0.000 2.900 186 T HA 0.083 4.433 4.350 -0.000 0.000 0.307 186 T C 1.328 176.034 174.700 0.009 0.000 1.065 186 T CA -0.625 61.499 62.100 0.039 0.000 1.105 186 T CB 0.649 69.559 68.868 0.071 0.000 0.979 186 T HN 0.344 nan 8.240 nan 0.000 0.544 187 V N 1.799 121.731 119.914 0.029 0.000 2.324 187 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 187 V C 2.500 178.613 176.094 0.032 0.000 1.060 187 V CA 2.572 64.868 62.300 -0.007 0.000 1.042 187 V CB -1.332 30.541 31.823 0.084 0.000 0.650 187 V HN 1.125 nan 8.190 nan 0.000 0.450 188 H N 1.281 120.344 119.070 -0.011 0.000 2.352 188 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 188 H C 2.292 177.571 175.328 -0.082 0.000 1.097 188 H CA 2.139 58.161 56.048 -0.043 0.000 1.311 188 H CB -0.117 29.576 29.762 -0.116 0.000 1.377 188 H HN 0.719 nan 8.280 nan 0.000 0.504 189 E N -0.206 119.906 120.200 -0.146 0.000 2.418 189 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 189 E C 1.435 177.926 176.600 -0.181 0.000 1.026 189 E CA 0.976 57.249 56.400 -0.212 0.000 0.862 189 E CB -0.052 29.594 29.700 -0.091 0.000 0.799 189 E HN 0.655 nan 8.360 nan 0.000 0.518 190 Q N 0.140 119.847 119.800 -0.156 0.000 2.282 190 Q HA 0.161 4.501 4.340 -0.000 0.000 0.206 190 Q C 0.091 176.014 176.000 -0.127 0.000 0.878 190 Q CA -0.294 55.414 55.803 -0.158 0.000 0.944 190 Q CB 0.885 29.497 28.738 -0.211 0.000 1.100 190 Q HN 0.230 nan 8.270 nan 0.000 0.509 191 C N 1.963 121.219 119.300 -0.074 0.000 2.527 191 C HA 0.238 4.698 4.460 -0.000 0.000 0.396 191 C C -1.168 173.885 174.990 0.104 0.000 1.289 191 C CA -1.809 57.281 59.018 0.119 0.000 2.047 191 C CB 0.584 28.450 27.740 0.210 0.000 2.568 191 C HN 0.310 nan 8.230 nan 0.000 0.573 192 P HA -0.035 nan 4.420 nan 0.000 0.226 192 P C 0.911 178.276 177.300 0.110 0.000 1.153 192 P CA 1.217 64.393 63.100 0.127 0.000 0.777 192 P CB -0.104 31.699 31.700 0.172 0.000 0.794 193 R N -1.050 119.548 120.500 0.164 0.000 2.310 193 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 193 R C 1.784 178.165 176.300 0.136 0.000 0.933 193 R CA -0.211 56.008 56.100 0.198 0.000 1.054 193 R CB -0.648 29.811 30.300 0.265 0.000 0.985 193 R HN 0.146 nan 8.270 nan 0.000 0.489 194 L N 2.354 123.597 121.223 0.033 0.000 2.081 194 L HA -0.094 4.245 4.340 -0.000 0.000 0.212 194 L C -1.030 175.852 176.870 0.019 0.000 1.080 194 L CA 1.986 56.808 54.840 -0.029 0.000 0.754 194 L CB -0.712 41.227 42.059 -0.200 0.000 0.893 194 L HN 0.008 nan 8.230 nan 0.000 0.433 195 P HA -0.147 nan 4.420 nan 0.000 0.218 195 P C 1.260 178.430 177.300 -0.215 0.000 1.149 195 P CA 1.503 64.507 63.100 -0.161 0.000 0.817 195 P CB -0.227 31.319 31.700 -0.256 0.000 0.785 196 H N -2.053 116.927 119.070 -0.150 0.000 2.357 196 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 196 H C 1.940 177.064 175.328 -0.339 0.000 1.082 196 H CA 1.036 56.873 56.048 -0.351 0.000 1.342 196 H CB -1.076 28.444 29.762 -0.405 0.000 1.389 196 H HN 0.131 nan 8.280 nan 0.000 0.511 197 F N 2.476 122.361 119.950 -0.109 0.000 2.065 197 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 197 F C 1.927 177.677 175.800 -0.082 0.000 1.112 197 F CA 1.777 59.755 58.000 -0.037 0.000 1.212 197 F CB -0.156 38.979 39.000 0.224 0.000 0.975 197 F HN -0.014 nan 8.300 nan 0.000 0.476 198 D N 0.336 120.827 120.400 0.152 0.000 2.190 198 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 198 D C 2.032 178.247 176.300 -0.141 0.000 0.992 198 D CA 1.479 55.494 54.000 0.025 0.000 0.854 198 D CB -0.520 40.306 40.800 0.044 0.000 0.936 198 D HN 0.401 nan 8.370 nan 0.000 0.462 199 A N -0.583 122.105 122.820 -0.219 0.000 2.275 199 A HA 0.439 4.759 4.320 -0.000 0.000 0.212 199 A C 1.684 179.066 177.584 -0.337 0.000 1.201 199 A CA 0.842 52.727 52.037 -0.252 0.000 0.843 199 A CB -0.187 18.647 19.000 -0.277 0.000 0.873 199 A HN 0.213 nan 8.150 nan 0.000 0.492 200 G N -0.123 108.386 108.800 -0.484 0.000 2.198 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G C -0.203 174.179 174.900 -0.865 0.000 1.025 200 G CA 0.397 45.157 45.100 -0.567 0.000 0.769 200 G HN 0.655 nan 8.290 nan 0.000 0.507 201 E N -0.043 119.527 120.200 -1.050 0.000 1.936 201 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 201 E C -0.433 175.750 176.600 -0.694 0.000 1.076 201 E CA -0.400 55.421 56.400 -0.965 0.000 0.870 201 E CB 0.252 28.991 29.700 -1.603 0.000 1.093 201 E HN 0.312 nan 8.360 nan 0.000 0.411 202 F N 1.071 121.191 119.950 0.285 0.000 2.469 202 F HA 0.441 4.967 4.527 -0.000 0.000 0.332 202 F C 0.642 176.620 175.800 0.297 0.000 1.103 202 F CA -1.276 56.889 58.000 0.276 0.000 0.979 202 F CB 1.233 40.336 39.000 0.173 0.000 1.137 202 F HN 0.257 nan 8.300 nan 0.000 0.463 203 A N 4.592 127.622 122.820 0.350 0.000 2.454 203 A HA 0.373 4.693 4.320 -0.000 0.000 0.260 203 A C -1.668 175.932 177.584 0.028 0.000 1.106 203 A CA -1.018 51.077 52.037 0.097 0.000 0.780 203 A CB -0.103 18.892 19.000 -0.008 0.000 1.044 203 A HN 0.594 nan 8.150 nan 0.000 0.498 204 P HA 0.037 nan 4.420 nan 0.000 0.240 204 P C 0.080 177.303 177.300 -0.127 0.000 1.190 204 P CA 0.943 64.017 63.100 -0.042 0.000 0.781 204 P CB 0.207 31.894 31.700 -0.022 0.000 0.931 205 S N -2.339 113.246 115.700 -0.191 0.000 2.587 205 S HA 0.358 4.827 4.470 -0.000 0.000 0.269 205 S C 0.129 174.562 174.600 -0.279 0.000 1.154 205 S CA -0.634 57.424 58.200 -0.236 0.000 0.824 205 S CB -0.121 63.019 63.200 -0.100 0.000 1.118 205 S HN -0.237 nan 8.310 nan 0.000 0.462 206 F N 1.918 121.846 119.950 -0.037 0.000 2.325 206 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 206 F C 2.620 178.396 175.800 -0.040 0.000 1.090 206 F CA 1.330 59.309 58.000 -0.035 0.000 1.392 206 F CB -0.066 38.910 39.000 -0.040 0.000 1.053 206 F HN 0.830 nan 8.300 nan 0.000 0.521 207 E N 0.872 121.132 120.200 0.100 0.000 2.481 207 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 207 E C 0.691 177.281 176.600 -0.017 0.000 1.047 207 E CA 0.500 56.923 56.400 0.039 0.000 0.867 207 E CB -0.755 28.958 29.700 0.022 0.000 0.858 207 E HN 0.336 nan 8.360 nan 0.000 0.513 208 S N 1.163 116.832 115.700 -0.052 0.000 2.579 208 S HA 0.044 4.514 4.470 -0.000 0.000 0.275 208 S C 0.947 175.466 174.600 -0.136 0.000 1.345 208 S CA -0.536 57.600 58.200 -0.105 0.000 1.031 208 S CB 1.284 64.397 63.200 -0.145 0.000 0.892 208 S HN -0.013 nan 8.310 nan 0.000 0.529 209 E N 1.805 121.901 120.200 -0.174 0.000 2.153 209 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 209 E C 1.734 178.122 176.600 -0.354 0.000 0.988 209 E CA 1.357 57.630 56.400 -0.212 0.000 0.811 209 E CB -0.477 29.105 29.700 -0.197 0.000 0.746 209 E HN 0.827 nan 8.360 nan 0.000 0.466 210 E N 1.173 121.071 120.200 -0.505 0.000 2.077 210 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 210 E C 1.996 178.335 176.600 -0.435 0.000 0.989 210 E CA 1.338 57.228 56.400 -0.850 0.000 0.800 210 E CB -0.341 28.858 29.700 -0.835 0.000 0.746 210 E HN 0.287 nan 8.360 nan 0.000 0.452 211 A N 0.997 123.689 122.820 -0.213 0.000 1.902 211 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 211 A C 2.149 179.708 177.584 -0.042 0.000 1.181 211 A CA 1.769 53.766 52.037 -0.066 0.000 0.623 211 A CB -0.516 18.474 19.000 -0.017 0.000 0.818 211 A HN 0.147 nan 8.150 nan 0.000 0.443 212 R N 0.045 120.499 120.500 -0.076 0.000 2.105 212 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 212 R C 1.617 177.897 176.300 -0.033 0.000 1.135 212 R CA 1.914 57.987 56.100 -0.044 0.000 0.967 212 R CB -0.220 30.046 30.300 -0.058 0.000 0.861 212 R HN 0.482 nan 8.270 nan 0.000 0.442 213 K N -1.076 119.270 120.400 -0.089 0.000 2.487 213 K HA 0.065 4.385 4.320 -0.000 0.000 0.192 213 K C 0.620 177.295 176.600 0.125 0.000 1.027 213 K CA 0.580 56.862 56.287 -0.007 0.000 1.054 213 K CB 0.517 32.969 32.500 -0.081 0.000 0.824 213 K HN 0.519 nan 8.250 nan 0.000 0.510 214 G N 1.018 109.875 108.800 0.095 0.000 2.132 214 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.228 214 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.228 214 G C -0.379 174.632 174.900 0.184 0.000 1.000 214 G CA -0.474 44.720 45.100 0.156 0.000 0.693 214 G HN 0.106 nan 8.290 nan 0.000 0.515 215 W N -0.533 120.597 121.300 -0.284 0.000 2.034 215 W HA 0.576 5.236 4.660 -0.000 0.000 0.357 215 W C 1.550 178.020 176.519 -0.082 0.000 1.326 215 W CA -1.005 56.077 57.345 -0.439 0.000 1.318 215 W CB -0.202 29.033 29.460 -0.375 0.000 1.193 215 W HN 0.455 nan 8.180 nan 0.000 0.620 216 C N 2.999 122.424 119.300 0.208 0.000 2.657 216 C HA 0.118 4.578 4.460 -0.000 0.000 0.420 216 C C 1.424 176.661 174.990 0.412 0.000 1.323 216 C CA -0.238 58.990 59.018 0.351 0.000 1.894 216 C CB -1.016 26.983 27.740 0.431 0.000 2.681 216 C HN 0.555 nan 8.230 nan 0.000 0.613 217 L N 5.210 126.646 121.223 0.355 0.000 2.653 217 L HA 0.104 4.444 4.340 -0.000 0.000 0.231 217 L C 1.432 178.447 176.870 0.242 0.000 1.153 217 L CA 0.054 55.032 54.840 0.230 0.000 0.933 217 L CB -0.754 41.398 42.059 0.155 0.000 1.175 217 L HN 0.904 nan 8.230 nan 0.000 0.473 218 Y N 1.599 122.070 120.300 0.285 0.000 2.165 218 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 218 Y C 2.532 178.421 175.900 -0.019 0.000 1.155 218 Y CA 2.139 60.333 58.100 0.157 0.000 1.164 218 Y CB 0.232 38.838 38.460 0.243 0.000 0.978 218 Y HN 0.284 nan 8.280 nan 0.000 0.513 219 E N 0.006 120.199 120.200 -0.013 0.000 2.338 219 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 219 E C 1.286 177.810 176.600 -0.126 0.000 1.007 219 E CA 0.692 57.007 56.400 -0.142 0.000 0.849 219 E CB -0.205 29.445 29.700 -0.084 0.000 0.774 219 E HN 0.586 nan 8.360 nan 0.000 0.506 220 L N -0.562 120.599 121.223 -0.103 0.000 2.629 220 L HA 0.289 4.629 4.340 -0.000 0.000 0.230 220 L C 1.195 178.071 176.870 0.010 0.000 1.151 220 L CA 0.417 55.202 54.840 -0.092 0.000 0.924 220 L CB 0.428 42.279 42.059 -0.347 0.000 1.137 220 L HN 0.366 nan 8.230 nan 0.000 0.457 221 G N -0.997 107.732 108.800 -0.119 0.000 2.184 221 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.206 221 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.206 221 G C 0.343 175.161 174.900 -0.136 0.000 0.995 221 G CA -0.171 44.849 45.100 -0.133 0.000 0.651 221 G HN 0.284 nan 8.290 nan 0.000 0.511 222 C N 2.141 121.387 119.300 -0.090 0.000 2.523 222 C HA 0.455 4.915 4.460 -0.000 0.000 0.406 222 C C 1.579 176.584 174.990 0.025 0.000 1.449 222 C CA 0.443 59.475 59.018 0.023 0.000 1.588 222 C CB 0.078 27.908 27.740 0.150 0.000 2.514 222 C HN 0.347 nan 8.230 nan 0.000 0.606 223 K N 4.236 124.667 120.400 0.052 0.000 2.410 223 K HA 0.137 4.457 4.320 -0.000 0.000 0.200 223 K C 1.881 178.531 176.600 0.084 0.000 1.023 223 K CA 0.676 56.998 56.287 0.058 0.000 1.149 223 K CB -0.340 32.191 32.500 0.053 0.000 0.859 223 K HN 0.987 nan 8.250 nan 0.000 0.514 224 G N 2.915 111.794 108.800 0.132 0.000 2.505 224 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G C -1.053 173.911 174.900 0.106 0.000 1.145 224 G CA 0.616 45.816 45.100 0.167 0.000 0.761 224 G HN 0.281 nan 8.290 nan 0.000 0.571 225 P HA -0.002 nan 4.420 nan 0.000 0.223 225 P C 1.432 178.720 177.300 -0.021 0.000 1.144 225 P CA 1.452 64.444 63.100 -0.180 0.000 0.783 225 P CB 0.010 31.508 31.700 -0.337 0.000 0.771 226 V N -6.741 113.188 119.914 0.026 0.000 3.159 226 V HA 0.336 4.456 4.120 -0.000 0.000 0.333 226 V C 0.070 176.186 176.094 0.036 0.000 1.424 226 V CA -0.106 62.213 62.300 0.032 0.000 1.125 226 V CB -0.352 31.493 31.823 0.036 0.000 1.075 226 V HN -0.189 nan 8.190 nan 0.000 0.482 227 T N 4.084 118.667 114.554 0.048 0.000 2.812 227 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 227 T C -0.391 174.355 174.700 0.078 0.000 0.990 227 T CA -0.256 61.875 62.100 0.051 0.000 0.960 227 T CB 1.630 70.519 68.868 0.036 0.000 0.948 227 T HN 0.147 nan 8.240 nan 0.000 0.438 228 M N 3.874 123.544 119.600 0.116 0.000 2.080 228 M HA 0.496 4.976 4.480 -0.000 0.000 0.350 228 M C 0.088 176.541 176.300 0.255 0.000 1.173 228 M CA -0.298 55.103 55.300 0.169 0.000 1.052 228 M CB -0.025 32.705 32.600 0.215 0.000 1.577 228 M HN 0.714 nan 8.290 nan 0.000 0.455 229 N N 1.567 120.321 118.700 0.090 0.000 3.348 229 N HA 0.234 4.974 4.740 -0.000 0.000 0.233 229 N C -0.843 174.550 175.510 -0.195 0.000 1.440 229 N CA -0.529 52.492 53.050 -0.049 0.000 0.887 229 N CB 1.686 40.200 38.487 0.044 0.000 1.410 229 N HN 0.779 nan 8.380 nan 0.000 0.502 230 N N -0.240 118.273 118.700 -0.311 0.000 2.328 230 N HA 0.186 4.926 4.740 -0.000 0.000 0.247 230 N C 0.355 175.607 175.510 -0.430 0.000 1.165 230 N CA -0.436 52.415 53.050 -0.333 0.000 0.873 230 N CB 0.081 38.386 38.487 -0.303 0.000 1.125 230 N HN 0.311 nan 8.380 nan 0.000 0.513 231 C N 0.991 120.053 119.300 -0.397 0.000 2.413 231 C HA -0.041 4.419 4.460 -0.000 0.000 0.276 231 C C -0.231 174.229 174.990 -0.883 0.000 1.236 231 C CA 0.722 59.459 59.018 -0.468 0.000 1.735 231 C CB -1.354 26.358 27.740 -0.047 0.000 2.031 231 C HN 0.466 nan 8.230 nan 0.000 0.474 232 P HA -0.070 nan 4.420 nan 0.000 0.229 232 P C 1.478 178.367 177.300 -0.685 0.000 1.160 232 P CA 1.305 63.545 63.100 -1.434 0.000 0.777 232 P CB -0.131 30.911 31.700 -1.097 0.000 0.814 233 K N -0.255 119.826 120.400 -0.532 0.000 2.078 233 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 233 K C 1.642 178.006 176.600 -0.393 0.000 1.043 233 K CA 1.023 57.085 56.287 -0.375 0.000 0.960 233 K CB -0.122 32.187 32.500 -0.318 0.000 0.761 233 K HN -0.098 nan 8.250 nan 0.000 0.448 234 I N 1.522 121.790 120.570 -0.503 0.000 2.703 234 I HA -0.001 4.169 4.170 -0.000 0.000 0.259 234 I C 0.369 176.194 176.117 -0.487 0.000 1.151 234 I CA 0.688 61.645 61.300 -0.571 0.000 1.470 234 I CB -0.796 36.727 38.000 -0.795 0.000 1.112 234 I HN 0.276 nan 8.210 nan 0.000 0.437 235 K N -0.352 119.744 120.400 -0.507 0.000 0.841 235 K HA -0.229 4.090 4.320 -0.000 0.000 0.809 235 K C -0.883 175.394 176.600 -0.538 0.000 2.059 235 K CA 0.742 56.828 56.287 -0.334 0.000 1.442 235 K CB -0.872 31.571 32.500 -0.096 0.000 2.678 235 K HN -0.042 nan 8.250 nan 0.000 0.259 236 F N 0.593 120.537 119.950 -0.011 0.000 2.508 236 F HA 0.274 4.800 4.527 -0.000 0.000 0.325 236 F C 0.732 176.510 175.800 -0.037 0.000 1.090 236 F CA -0.325 57.666 58.000 -0.015 0.000 0.945 236 F CB 1.595 40.611 39.000 0.027 0.000 1.156 236 F HN 0.665 nan 8.300 nan 0.000 0.463 237 N N 1.067 119.828 118.700 0.101 0.000 2.714 237 N HA -0.286 4.454 4.740 -0.000 0.000 0.250 237 N C -0.240 175.203 175.510 -0.112 0.000 1.117 237 N CA 0.843 53.901 53.050 0.014 0.000 0.719 237 N CB -1.278 37.249 38.487 0.067 0.000 1.081 237 N HN 0.638 nan 8.380 nan 0.000 0.557 238 Q N -3.825 115.853 119.800 -0.203 0.000 2.481 238 Q HA -0.231 4.109 4.340 -0.000 0.000 0.258 238 Q C 0.836 176.745 176.000 -0.150 0.000 0.961 238 Q CA 1.881 57.504 55.803 -0.301 0.000 1.121 238 Q CB -2.220 26.167 28.738 -0.586 0.000 1.503 238 Q HN 0.684 nan 8.270 nan 0.000 0.544 239 T N -3.399 111.125 114.554 -0.050 0.000 3.172 239 T HA 0.238 4.588 4.350 -0.000 0.000 0.261 239 T C -0.427 174.318 174.700 0.075 0.000 0.854 239 T CA 0.590 62.692 62.100 0.004 0.000 0.848 239 T CB 0.291 69.160 68.868 0.001 0.000 1.267 239 T HN 0.239 nan 8.240 nan 0.000 0.581 240 N N 0.162 118.949 118.700 0.145 0.000 3.020 240 N HA 0.577 5.317 4.740 -0.000 0.000 0.248 240 N C -2.142 173.619 175.510 0.418 0.000 1.480 240 N CA -0.456 52.724 53.050 0.217 0.000 0.874 240 N CB 1.751 40.306 38.487 0.114 0.000 1.433 240 N HN 0.341 nan 8.380 nan 0.000 0.530 241 W N -0.304 121.068 121.300 0.121 0.000 3.066 241 W HA 0.461 5.121 4.660 -0.000 0.000 0.330 241 W C -2.564 174.013 176.519 0.096 0.000 1.253 241 W CA -1.105 56.354 57.345 0.189 0.000 1.187 241 W CB -0.473 29.121 29.460 0.223 0.000 1.434 241 W HN 0.329 nan 8.180 nan 0.000 0.572 242 P HA -0.234 nan 4.420 nan 0.000 0.215 242 P C 1.813 178.811 177.300 -0.502 0.000 1.163 242 P CA 2.573 65.545 63.100 -0.213 0.000 0.894 242 P CB 0.242 31.912 31.700 -0.051 0.000 0.791 243 V N -0.139 119.097 119.914 -1.129 0.000 2.515 243 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 243 V C 1.711 177.414 176.094 -0.651 0.000 1.058 243 V CA 1.967 63.773 62.300 -0.824 0.000 1.064 243 V CB -1.179 30.102 31.823 -0.904 0.000 0.675 243 V HN 0.088 nan 8.190 nan 0.000 0.461 244 D N 0.447 120.268 120.400 -0.965 0.000 2.310 244 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 244 D C 1.857 178.032 176.300 -0.209 0.000 0.965 244 D CA 1.191 54.952 54.000 -0.398 0.000 0.879 244 D CB -0.019 40.629 40.800 -0.253 0.000 0.921 244 D HN 0.465 nan 8.370 nan 0.000 0.510 245 A N -0.625 122.064 122.820 -0.219 0.000 2.307 245 A HA 0.470 4.790 4.320 -0.000 0.000 0.218 245 A C 1.694 179.254 177.584 -0.041 0.000 1.228 245 A CA 0.776 52.756 52.037 -0.095 0.000 0.857 245 A CB -0.125 18.825 19.000 -0.083 0.000 0.897 245 A HN 0.194 nan 8.150 nan 0.000 0.495 246 G N -1.364 107.410 108.800 -0.043 0.000 2.157 246 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 246 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 246 G C 0.048 175.040 174.900 0.154 0.000 0.979 246 G CA 0.337 45.473 45.100 0.059 0.000 0.650 246 G HN 0.808 nan 8.290 nan 0.000 0.529 247 H N 1.373 120.440 119.070 -0.005 0.000 2.492 247 H HA 0.498 5.054 4.556 -0.000 0.000 0.345 247 H C -2.392 172.959 175.328 0.038 0.000 1.136 247 H CA -1.462 54.618 56.048 0.053 0.000 1.202 247 H CB 2.668 32.386 29.762 -0.074 0.000 1.524 247 H HN 0.108 nan 8.280 nan 0.000 0.506 248 P HA -0.076 nan 4.420 nan 0.000 0.267 248 P C 0.221 177.607 177.300 0.144 0.000 1.200 248 P CA -0.121 63.015 63.100 0.061 0.000 0.772 248 P CB 0.662 32.347 31.700 -0.024 0.000 0.855 249 C N 4.258 123.617 119.300 0.098 0.000 2.642 249 C HA 0.129 4.588 4.460 -0.000 0.000 0.420 249 C C 2.022 177.004 174.990 -0.012 0.000 1.349 249 C CA -0.181 58.881 59.018 0.073 0.000 1.821 249 C CB -1.961 25.868 27.740 0.148 0.000 2.637 249 C HN 0.619 nan 8.230 nan 0.000 0.605 250 I N 3.358 123.848 120.570 -0.133 0.000 3.976 250 I HA 0.391 4.561 4.170 -0.000 0.000 0.337 250 I C 1.227 177.253 176.117 -0.151 0.000 1.359 250 I CA 0.499 61.668 61.300 -0.218 0.000 1.098 250 I CB -0.517 37.059 38.000 -0.706 0.000 1.027 250 I HN 0.935 nan 8.210 nan 0.000 0.394 251 G N 2.271 110.944 108.800 -0.212 0.000 2.149 251 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.235 251 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.235 251 G C 0.744 175.221 174.900 -0.704 0.000 1.018 251 G CA 0.202 45.155 45.100 -0.245 0.000 0.728 251 G HN 0.799 nan 8.290 nan 0.000 0.508 252 C N -0.161 118.571 119.300 -0.946 0.000 2.522 252 C HA 0.478 4.938 4.460 -0.000 0.000 0.271 252 C C 2.536 177.029 174.990 -0.828 0.000 1.425 252 C CA 1.136 59.119 59.018 -1.724 0.000 1.751 252 C CB -0.975 26.157 27.740 -1.012 0.000 1.775 252 C HN 1.170 nan 8.230 nan 0.000 0.557 253 S N -0.725 114.777 115.700 -0.330 0.000 2.597 253 S HA 0.237 4.707 4.470 -0.000 0.000 0.224 253 S C 0.006 174.690 174.600 0.139 0.000 0.955 253 S CA -0.047 58.157 58.200 0.006 0.000 0.933 253 S CB -0.269 63.048 63.200 0.196 0.000 0.788 253 S HN 0.659 nan 8.310 nan 0.000 0.488 254 E N 2.954 123.169 120.200 0.025 0.000 2.202 254 E HA 0.443 4.793 4.350 -0.000 0.000 0.272 254 E C -2.850 173.805 176.600 0.092 0.000 0.951 254 E CA -2.812 53.618 56.400 0.049 0.000 0.813 254 E CB 0.937 30.637 29.700 0.000 0.000 1.151 254 E HN 0.132 nan 8.360 nan 0.000 0.398 255 P HA -0.024 nan 4.420 nan 0.000 0.266 255 P C 0.130 177.422 177.300 -0.014 0.000 1.195 255 P CA 0.326 63.170 63.100 -0.427 0.000 0.768 255 P CB 0.383 31.572 31.700 -0.851 0.000 0.838 256 D N 1.062 121.535 120.400 0.122 0.000 3.012 256 D HA -0.229 4.411 4.640 -0.000 0.000 0.222 256 D C 0.493 176.847 176.300 0.090 0.000 1.167 256 D CA 0.944 55.003 54.000 0.098 0.000 0.854 256 D CB -1.624 39.193 40.800 0.029 0.000 1.107 256 D HN 0.451 nan 8.370 nan 0.000 0.421 257 F N -1.970 117.972 119.950 -0.014 0.000 2.293 257 F HA 0.079 4.606 4.527 -0.000 0.000 0.300 257 F C 1.982 177.727 175.800 -0.091 0.000 1.086 257 F CA 0.377 58.317 58.000 -0.101 0.000 1.375 257 F CB -0.996 37.895 39.000 -0.182 0.000 1.045 257 F HN 0.064 nan 8.300 nan 0.000 0.516 258 W N 1.586 122.522 121.300 -0.605 0.000 2.350 258 W HA -0.158 4.502 4.660 -0.000 0.000 0.289 258 W C 1.846 178.207 176.519 -0.264 0.000 1.215 258 W CA 1.352 58.431 57.345 -0.444 0.000 1.236 258 W CB -0.335 28.872 29.460 -0.421 0.000 1.130 258 W HN 0.101 nan 8.180 nan 0.000 0.541 259 D N -1.217 119.193 120.400 0.017 0.000 2.379 259 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 259 D C 2.149 178.421 176.300 -0.047 0.000 1.006 259 D CA 1.037 55.021 54.000 -0.025 0.000 0.893 259 D CB -0.348 40.452 40.800 -0.001 0.000 1.019 259 D HN 0.095 nan 8.370 nan 0.000 0.503 260 A N 0.748 123.560 122.820 -0.013 0.000 2.014 260 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 260 A C 1.885 179.461 177.584 -0.013 0.000 1.163 260 A CA 0.962 52.996 52.037 -0.006 0.000 0.652 260 A CB -0.102 18.910 19.000 0.021 0.000 0.808 260 A HN 0.061 nan 8.150 nan 0.000 0.449 261 M N 0.576 120.173 119.600 -0.006 0.000 2.371 261 M HA 0.093 4.573 4.480 -0.000 0.000 0.246 261 M C 0.459 176.656 176.300 -0.171 0.000 1.103 261 M CA 0.515 55.832 55.300 0.028 0.000 1.010 261 M CB -0.825 31.931 32.600 0.260 0.000 1.457 261 M HN 0.437 nan 8.290 nan 0.000 0.486 262 T N -0.269 114.075 114.554 -0.350 0.000 2.922 262 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 262 T C -2.538 172.026 174.700 -0.228 0.000 1.005 262 T CA -1.598 60.189 62.100 -0.522 0.000 1.061 262 T CB 0.813 69.311 68.868 -0.617 0.000 1.007 262 T HN -0.022 nan 8.240 nan 0.000 0.502 263 P HA 0.209 nan 4.420 nan 0.000 0.268 263 P C 0.039 177.273 177.300 -0.109 0.000 1.204 263 P CA -0.452 62.562 63.100 -0.143 0.000 0.768 263 P CB 0.164 31.863 31.700 -0.001 0.000 0.842 264 F N 0.341 120.284 119.950 -0.013 0.000 2.365 264 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 264 F C 1.287 176.883 175.800 -0.340 0.000 1.090 264 F CA 1.159 59.042 58.000 -0.196 0.000 1.408 264 F CB -0.724 38.100 39.000 -0.294 0.000 1.060 264 F HN 0.397 nan 8.300 nan 0.000 0.534 265 Y N -0.422 119.996 120.300 0.196 0.000 2.625 265 Y HA 0.281 4.831 4.550 -0.000 0.000 0.285 265 Y C 0.276 176.185 175.900 0.015 0.000 1.168 265 Y CA -0.365 57.804 58.100 0.115 0.000 1.250 265 Y CB -0.466 38.084 38.460 0.149 0.000 1.130 265 Y HN -0.013 nan 8.280 nan 0.000 0.526 266 Q N 0.120 119.956 119.800 0.060 0.000 2.377 266 Q HA 0.436 4.776 4.340 -0.000 0.000 0.271 266 Q C -0.914 175.011 176.000 -0.126 0.000 1.077 266 Q CA -0.688 55.098 55.803 -0.028 0.000 0.820 266 Q CB 2.371 31.099 28.738 -0.016 0.000 1.347 266 Q HN 0.315 nan 8.270 nan 0.000 0.444 267 N N 0.000 118.573 118.700 -0.212 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.884 53.050 -0.277 0.000 0.885 267 N CB 0.000 38.025 38.487 -0.770 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667