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 1yk3_1_D DATA FIRST_RESID 10 DATA SEQUENCE ADDALVRLAR ERFDLPDQVR RLARPPVPSL EPPYGLRVAQ LTDAEMLAEW DATA SEQUENCE MNRPHLAAAW EYDWPASRWR QHLNAQLEGT YSLPLIGSWH GTDGGYLELY DATA SEQUENCE WAAKDLISHY YDADPYDLGL HAAIADLSKV NRGFGPLLLP RIVASVFANE DATA SEQUENCE PRCRRIMFDP DHRNTATRRL CEWAGCKFLG EHDTTNRRMA LYALEAPTTA 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.584 177.584 -0.001 0.000 1.274 10 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 10 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 11 D N 0.618 121.016 120.400 -0.003 0.000 2.549 11 D HA 0.417 5.057 4.640 0.001 0.000 0.270 11 D C -1.113 175.186 176.300 -0.002 0.000 1.181 11 D CA -0.160 53.839 54.000 -0.001 0.000 1.070 11 D CB 0.493 41.292 40.800 -0.001 0.000 1.154 11 D HN 0.175 nan 8.370 nan 0.000 0.602 12 D N 0.543 120.943 120.400 0.001 0.000 2.479 12 D HA 0.414 5.054 4.640 0.001 0.000 0.247 12 D C -0.576 175.722 176.300 -0.003 0.000 1.119 12 D CA -0.226 53.774 54.000 0.000 0.000 0.922 12 D CB 0.993 41.798 40.800 0.009 0.000 1.014 12 D HN 0.250 nan 8.370 nan 0.000 0.510 13 A N 1.936 124.750 122.820 -0.011 0.000 2.327 13 A HA 0.345 4.665 4.320 0.001 0.000 0.283 13 A C 0.099 177.674 177.584 -0.014 0.000 1.127 13 A CA -0.633 51.397 52.037 -0.012 0.000 0.810 13 A CB 0.730 19.719 19.000 -0.019 0.000 1.066 13 A HN 0.503 nan 8.150 nan 0.000 0.492 14 L N 3.803 125.022 121.223 -0.006 0.000 2.462 14 L HA 0.364 4.704 4.340 0.001 0.000 0.272 14 L C 0.360 177.223 176.870 -0.011 0.000 1.166 14 L CA 0.508 55.347 54.840 -0.001 0.000 0.880 14 L CB 0.330 42.398 42.059 0.015 0.000 1.142 14 L HN 0.682 nan 8.230 nan 0.000 0.473 15 V N 3.509 123.412 119.914 -0.018 0.000 3.096 15 V HA 0.621 4.741 4.120 0.001 0.000 0.319 15 V C 0.131 176.229 176.094 0.007 0.000 1.082 15 V CA -1.049 61.230 62.300 -0.034 0.000 1.022 15 V CB 1.417 33.187 31.823 -0.087 0.000 1.103 15 V HN 0.910 nan 8.190 nan 0.000 0.455 16 R N 1.421 121.926 120.500 0.009 0.000 2.404 16 R HA 0.586 4.926 4.340 0.001 0.000 0.291 16 R C -0.990 175.364 176.300 0.091 0.000 1.025 16 R CA -0.728 55.417 56.100 0.075 0.000 0.991 16 R CB 1.029 31.369 30.300 0.067 0.000 1.053 16 R HN 0.862 nan 8.270 nan 0.000 0.479 17 L N 4.843 126.165 121.223 0.165 0.000 2.283 17 L HA 0.225 4.566 4.340 0.001 0.000 0.287 17 L C 1.432 178.407 176.870 0.175 0.000 1.073 17 L CA -0.258 54.704 54.840 0.203 0.000 0.822 17 L CB 1.502 43.758 42.059 0.328 0.000 1.186 17 L HN 0.918 nan 8.230 nan 0.000 0.436 18 A N 3.989 126.891 122.820 0.136 0.000 1.997 18 A HA -0.197 4.123 4.320 0.001 0.000 0.221 18 A C 2.152 179.809 177.584 0.121 0.000 1.172 18 A CA 1.633 53.740 52.037 0.116 0.000 0.645 18 A CB -0.335 18.722 19.000 0.094 0.000 0.813 18 A HN 0.805 nan 8.150 nan 0.000 0.454 19 R N -0.454 120.132 120.500 0.143 0.000 2.317 19 R HA 0.121 4.461 4.340 0.001 0.000 0.208 19 R C 0.480 176.754 176.300 -0.044 0.000 0.914 19 R CA 0.050 56.214 56.100 0.107 0.000 1.060 19 R CB 0.091 30.479 30.300 0.146 0.000 1.015 19 R HN 0.691 nan 8.270 nan 0.000 0.498 20 E N 1.958 122.035 120.200 -0.206 0.000 2.360 20 E HA 0.020 4.370 4.350 0.001 0.000 0.269 20 E C -0.488 175.717 176.600 -0.658 0.000 1.022 20 E CA -0.180 55.747 56.400 -0.788 0.000 0.887 20 E CB 0.735 29.914 29.700 -0.870 0.000 0.990 20 E HN -0.002 nan 8.360 nan 0.000 0.426 21 R N 3.743 123.805 120.500 -0.729 0.000 2.474 21 R HA 0.249 4.589 4.340 0.001 0.000 0.295 21 R C -0.364 175.531 176.300 -0.675 0.000 0.980 21 R CA -0.345 55.478 56.100 -0.462 0.000 0.934 21 R CB 0.556 30.681 30.300 -0.292 0.000 1.101 21 R HN 0.603 nan 8.270 nan 0.000 0.469 22 F N 0.353 120.257 119.950 -0.076 0.000 2.712 22 F HA 0.073 4.600 4.527 0.001 0.000 0.297 22 F C 0.531 176.300 175.800 -0.051 0.000 1.114 22 F CA -0.355 57.607 58.000 -0.064 0.000 1.305 22 F CB 0.426 39.399 39.000 -0.046 0.000 1.086 22 F HN 0.490 nan 8.300 nan 0.000 0.599 23 D N 2.991 123.449 120.400 0.097 0.000 2.470 23 D HA 0.177 4.817 4.640 0.001 0.000 0.226 23 D C -0.391 175.895 176.300 -0.024 0.000 1.196 23 D CA 0.428 54.455 54.000 0.045 0.000 0.979 23 D CB 0.253 41.086 40.800 0.055 0.000 1.059 23 D HN 0.227 nan 8.370 nan 0.000 0.515 24 L N 2.059 123.262 121.223 -0.034 0.000 2.346 24 L HA 0.483 4.824 4.340 0.001 0.000 0.274 24 L C -2.084 174.746 176.870 -0.066 0.000 1.007 24 L CA -2.161 52.634 54.840 -0.076 0.000 0.818 24 L CB 1.935 43.934 42.059 -0.100 0.000 1.284 24 L HN 0.107 nan 8.230 nan 0.000 0.424 25 P HA 0.144 nan 4.420 nan 0.000 0.275 25 P C -0.507 176.746 177.300 -0.078 0.000 1.228 25 P CA -0.360 62.697 63.100 -0.071 0.000 0.786 25 P CB 1.176 32.829 31.700 -0.077 0.000 0.927 26 D N 0.464 120.828 120.400 -0.060 0.000 2.157 26 D HA -0.255 4.386 4.640 0.001 0.000 0.191 26 D C 1.966 178.216 176.300 -0.083 0.000 1.004 26 D CA 1.654 55.618 54.000 -0.059 0.000 0.854 26 D CB -0.248 40.527 40.800 -0.042 0.000 0.936 26 D HN 0.550 nan 8.370 nan 0.000 0.446 27 Q N 0.132 119.878 119.800 -0.089 0.000 2.002 27 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 27 Q C 2.211 178.086 176.000 -0.208 0.000 0.988 27 Q CA 1.483 57.217 55.803 -0.115 0.000 0.843 27 Q CB -0.069 28.617 28.738 -0.087 0.000 0.908 27 Q HN 0.205 nan 8.270 nan 0.000 0.420 28 V N 0.828 120.603 119.914 -0.232 0.000 2.343 28 V HA -0.262 3.858 4.120 0.001 0.000 0.247 28 V C 2.400 178.319 176.094 -0.291 0.000 1.051 28 V CA 2.112 64.212 62.300 -0.333 0.000 1.036 28 V CB -0.703 30.959 31.823 -0.267 0.000 0.654 28 V HN 0.377 nan 8.190 nan 0.000 0.451 29 R N 0.028 120.420 120.500 -0.180 0.000 2.293 29 R HA -0.144 4.196 4.340 0.001 0.000 0.219 29 R C 2.266 178.498 176.300 -0.113 0.000 1.091 29 R CA 1.290 57.317 56.100 -0.122 0.000 1.004 29 R CB -0.109 30.148 30.300 -0.071 0.000 0.865 29 R HN 0.422 nan 8.270 nan 0.000 0.469 30 R N -0.149 120.264 120.500 -0.145 0.000 2.280 30 R HA 0.177 4.518 4.340 0.001 0.000 0.195 30 R C 0.023 176.234 176.300 -0.148 0.000 0.935 30 R CA -0.116 55.916 56.100 -0.113 0.000 1.033 30 R CB 0.226 30.471 30.300 -0.091 0.000 0.964 30 R HN 0.087 nan 8.270 nan 0.000 0.489 31 L N 1.626 122.679 121.223 -0.285 0.000 2.453 31 L HA 0.165 4.506 4.340 0.001 0.000 0.272 31 L C 0.653 177.462 176.870 -0.102 0.000 1.182 31 L CA -0.426 54.193 54.840 -0.367 0.000 0.858 31 L CB 0.894 42.364 42.059 -0.981 0.000 1.120 31 L HN 0.186 nan 8.230 nan 0.000 0.474 32 A N 4.648 127.501 122.820 0.055 0.000 2.267 32 A HA 0.389 4.709 4.320 0.001 0.000 0.271 32 A C 0.218 178.027 177.584 0.376 0.000 1.131 32 A CA -0.500 51.637 52.037 0.168 0.000 0.818 32 A CB 0.254 19.343 19.000 0.149 0.000 1.118 32 A HN 0.881 nan 8.150 nan 0.000 0.501 33 R N -0.339 120.330 120.500 0.281 0.000 2.734 33 R HA 0.279 4.620 4.340 0.001 0.000 0.266 33 R C -2.649 173.763 176.300 0.186 0.000 1.044 33 R CA -0.790 55.468 56.100 0.263 0.000 1.128 33 R CB -0.737 29.634 30.300 0.117 0.000 1.010 33 R HN 0.333 nan 8.270 nan 0.000 0.461 34 P HA 0.048 nan 4.420 nan 0.000 0.266 34 P C -2.372 174.808 177.300 -0.201 0.000 1.193 34 P CA -0.691 62.095 63.100 -0.524 0.000 0.770 34 P CB -0.002 31.234 31.700 -0.773 0.000 0.836 35 P HA 0.032 nan 4.420 nan 0.000 0.272 35 P C -0.794 176.456 177.300 -0.084 0.000 1.223 35 P CA 0.033 63.099 63.100 -0.056 0.000 0.784 35 P CB 0.362 32.053 31.700 -0.014 0.000 0.923 36 V N 4.944 124.834 119.914 -0.040 0.000 2.408 36 V HA 0.225 4.345 4.120 0.001 0.000 0.267 36 V C -1.405 174.669 176.094 -0.032 0.000 1.047 36 V CA -1.178 61.099 62.300 -0.038 0.000 0.937 36 V CB 0.234 32.050 31.823 -0.011 0.000 0.999 36 V HN 0.629 nan 8.190 nan 0.000 0.472 37 P HA 0.485 nan 4.420 nan 0.000 0.279 37 P C -0.629 176.664 177.300 -0.013 0.000 1.276 37 P CA -0.330 62.747 63.100 -0.038 0.000 0.801 37 P CB 1.655 33.314 31.700 -0.069 0.000 1.127 38 S N -0.709 114.989 115.700 -0.002 0.000 2.607 38 S HA 0.732 5.202 4.470 0.001 0.000 0.273 38 S C -1.078 173.535 174.600 0.022 0.000 1.148 38 S CA -0.852 57.359 58.200 0.018 0.000 0.833 38 S CB 1.034 64.249 63.200 0.025 0.000 1.130 38 S HN 0.314 nan 8.310 nan 0.000 0.470 39 L N 1.122 122.374 121.223 0.048 0.000 2.370 39 L HA 0.592 4.933 4.340 0.001 0.000 0.266 39 L C -0.420 176.508 176.870 0.096 0.000 1.002 39 L CA -0.916 53.962 54.840 0.064 0.000 0.818 39 L CB 1.982 44.092 42.059 0.085 0.000 1.325 39 L HN 0.667 nan 8.230 nan 0.000 0.418 40 E N 2.204 122.463 120.200 0.099 0.000 2.354 40 E HA 0.259 4.609 4.350 0.001 0.000 0.269 40 E C -2.282 174.395 176.600 0.128 0.000 1.036 40 E CA -1.762 54.696 56.400 0.095 0.000 0.876 40 E CB 0.616 30.362 29.700 0.077 0.000 1.009 40 E HN 0.223 nan 8.360 nan 0.000 0.416 41 P HA -0.042 nan 4.420 nan 0.000 0.267 41 P C -1.598 175.709 177.300 0.012 0.000 1.201 41 P CA -0.534 62.577 63.100 0.018 0.000 0.775 41 P CB 0.089 31.785 31.700 -0.008 0.000 0.854 42 P HA -0.074 nan 4.420 nan 0.000 0.242 42 P C -0.296 176.836 177.300 -0.280 0.000 1.197 42 P CA 0.971 63.823 63.100 -0.414 0.000 0.765 42 P CB 0.121 31.174 31.700 -1.077 0.000 0.936 43 Y N 0.780 121.142 120.300 0.102 0.000 2.316 43 Y HA 0.568 5.119 4.550 0.001 0.000 0.324 43 Y C 1.460 177.416 175.900 0.092 0.000 1.267 43 Y CA 0.376 58.578 58.100 0.171 0.000 1.311 43 Y CB 1.099 39.646 38.460 0.145 0.000 1.267 43 Y HN -0.094 nan 8.280 nan 0.000 0.516 44 G N 1.660 110.636 108.800 0.294 0.000 2.718 44 G HA2 0.649 4.610 3.960 0.001 0.000 0.295 44 G HA3 0.649 4.610 3.960 0.001 0.000 0.295 44 G C -2.222 172.773 174.900 0.158 0.000 1.421 44 G CA -0.820 44.385 45.100 0.174 0.000 0.902 44 G HN 0.505 nan 8.290 nan 0.000 0.501 45 L N 1.023 122.310 121.223 0.106 0.000 2.409 45 L HA 0.704 5.044 4.340 0.001 0.000 0.272 45 L C -0.045 176.862 176.870 0.062 0.000 0.980 45 L CA -0.956 53.933 54.840 0.082 0.000 0.826 45 L CB 2.449 44.538 42.059 0.050 0.000 1.268 45 L HN 0.877 nan 8.230 nan 0.000 0.407 46 R N 1.951 122.488 120.500 0.062 0.000 2.808 46 R HA 0.729 5.070 4.340 0.001 0.000 0.272 46 R C -1.419 174.907 176.300 0.043 0.000 0.995 46 R CA -0.894 55.235 56.100 0.048 0.000 0.917 46 R CB 1.736 32.068 30.300 0.053 0.000 1.217 46 R HN 0.181 nan 8.270 nan 0.000 0.471 47 V N 1.916 121.851 119.914 0.034 0.000 2.572 47 V HA 0.275 4.395 4.120 0.001 0.000 0.291 47 V C 0.872 176.999 176.094 0.054 0.000 1.039 47 V CA 0.103 62.424 62.300 0.035 0.000 1.055 47 V CB 0.847 32.687 31.823 0.028 0.000 0.969 47 V HN 0.924 nan 8.190 nan 0.000 0.482 48 A N 5.454 128.321 122.820 0.078 0.000 2.425 48 A HA 0.428 4.749 4.320 0.001 0.000 0.242 48 A C 0.083 177.717 177.584 0.083 0.000 1.077 48 A CA -0.075 52.025 52.037 0.104 0.000 0.781 48 A CB 0.224 19.346 19.000 0.204 0.000 1.020 48 A HN 0.877 nan 8.150 nan 0.000 0.494 49 Q N 0.287 120.125 119.800 0.064 0.000 2.416 49 Q HA 0.436 4.776 4.340 0.001 0.000 0.279 49 Q C 0.644 176.677 176.000 0.055 0.000 1.101 49 Q CA -0.908 54.926 55.803 0.052 0.000 0.830 49 Q CB 1.663 30.420 28.738 0.032 0.000 1.402 49 Q HN 0.687 nan 8.270 nan 0.000 0.445 50 L N 0.190 121.445 121.223 0.054 0.000 2.129 50 L HA -0.201 4.140 4.340 0.001 0.000 0.212 50 L C 2.163 179.056 176.870 0.037 0.000 1.087 50 L CA 1.873 56.748 54.840 0.058 0.000 0.757 50 L CB -0.834 41.254 42.059 0.048 0.000 0.896 50 L HN 0.848 nan 8.230 nan 0.000 0.434 51 T N -4.922 109.642 114.554 0.016 0.000 3.163 51 T HA -0.099 4.251 4.350 0.001 0.000 0.260 51 T C 1.155 175.832 174.700 -0.038 0.000 1.156 51 T CA 0.635 62.732 62.100 -0.006 0.000 1.072 51 T CB -0.269 68.594 68.868 -0.008 0.000 0.937 51 T HN 0.241 nan 8.240 nan 0.000 0.528 52 D N 1.115 121.490 120.400 -0.042 0.000 2.349 52 D HA 0.284 4.924 4.640 0.001 0.000 0.215 52 D C 2.203 178.392 176.300 -0.184 0.000 1.016 52 D CA 0.616 54.542 54.000 -0.123 0.000 0.870 52 D CB -0.069 40.670 40.800 -0.102 0.000 0.917 52 D HN 0.554 nan 8.370 nan 0.000 0.524 53 A N 1.875 124.655 122.820 -0.067 0.000 1.892 53 A HA -0.232 4.089 4.320 0.001 0.000 0.218 53 A C 2.032 179.543 177.584 -0.122 0.000 1.188 53 A CA 1.424 53.451 52.037 -0.016 0.000 0.631 53 A CB -0.262 18.805 19.000 0.113 0.000 0.822 53 A HN 0.165 nan 8.150 nan 0.000 0.447 54 E N -0.253 119.874 120.200 -0.121 0.000 2.077 54 E HA -0.234 4.116 4.350 0.001 0.000 0.193 54 E C 2.056 178.497 176.600 -0.265 0.000 0.989 54 E CA 1.362 57.681 56.400 -0.135 0.000 0.800 54 E CB -0.738 28.909 29.700 -0.088 0.000 0.746 54 E HN 0.778 nan 8.360 nan 0.000 0.452 55 M N 0.883 120.254 119.600 -0.381 0.000 2.077 55 M HA -0.097 4.384 4.480 0.001 0.000 0.261 55 M C 2.362 178.072 176.300 -0.983 0.000 1.070 55 M CA 1.302 56.233 55.300 -0.614 0.000 1.125 55 M CB -0.064 32.136 32.600 -0.667 0.000 1.339 55 M HN 0.029 nan 8.290 nan 0.000 0.409 56 L N 0.401 120.995 121.223 -1.048 0.000 2.079 56 L HA -0.197 4.144 4.340 0.001 0.000 0.210 56 L C 2.797 178.939 176.870 -1.214 0.000 1.081 56 L CA 1.299 55.345 54.840 -1.324 0.000 0.752 56 L CB -1.151 40.004 42.059 -1.507 0.000 0.896 56 L HN 0.459 nan 8.230 nan 0.000 0.433 57 A N -0.530 121.767 122.820 -0.872 0.000 1.902 57 A HA -0.228 4.092 4.320 0.001 0.000 0.217 57 A C 2.340 179.781 177.584 -0.238 0.000 1.181 57 A CA 1.637 53.409 52.037 -0.441 0.000 0.623 57 A CB -0.461 18.511 19.000 -0.047 0.000 0.818 57 A HN 0.380 nan 8.150 nan 0.000 0.443 58 E N -0.681 119.382 120.200 -0.228 0.000 2.051 58 E HA -0.209 4.142 4.350 0.001 0.000 0.192 58 E C 1.856 178.468 176.600 0.020 0.000 0.991 58 E CA 1.415 57.769 56.400 -0.077 0.000 0.799 58 E CB -0.301 29.363 29.700 -0.060 0.000 0.748 58 E HN 0.724 nan 8.360 nan 0.000 0.449 59 W N 0.498 121.627 121.300 -0.286 0.000 2.332 59 W HA -0.116 4.545 4.660 0.001 0.000 0.321 59 W C 2.344 178.650 176.519 -0.356 0.000 1.219 59 W CA 0.620 57.780 57.345 -0.309 0.000 1.277 59 W CB -1.170 28.058 29.460 -0.388 0.000 1.161 59 W HN 0.135 nan 8.180 nan 0.000 0.476 60 M N 0.120 119.616 119.600 -0.172 0.000 2.539 60 M HA -0.134 4.346 4.480 0.001 0.000 0.261 60 M C 1.003 177.241 176.300 -0.103 0.000 1.069 60 M CA 1.144 56.321 55.300 -0.205 0.000 1.081 60 M CB -1.202 31.296 32.600 -0.170 0.000 1.412 60 M HN 0.104 nan 8.290 nan 0.000 0.482 61 N N 0.313 118.975 118.700 -0.063 0.000 2.280 61 N HA 0.063 4.804 4.740 0.001 0.000 0.192 61 N C -0.053 175.439 175.510 -0.030 0.000 1.109 61 N CA 0.032 53.071 53.050 -0.020 0.000 0.855 61 N CB 0.627 39.125 38.487 0.019 0.000 0.974 61 N HN 0.363 nan 8.380 nan 0.000 0.482 62 R N 1.205 121.663 120.500 -0.070 0.000 2.438 62 R HA 0.112 4.453 4.340 0.001 0.000 0.287 62 R C -1.440 174.815 176.300 -0.076 0.000 1.077 62 R CA -1.425 54.645 56.100 -0.050 0.000 1.034 62 R CB 0.525 30.794 30.300 -0.052 0.000 0.993 62 R HN -0.049 nan 8.270 nan 0.000 0.459 63 P HA -0.295 nan 4.420 nan 0.000 0.221 63 P C 0.844 178.165 177.300 0.036 0.000 1.160 63 P CA 1.869 64.990 63.100 0.035 0.000 0.933 63 P CB -0.044 31.696 31.700 0.068 0.000 0.793 64 H N -1.993 117.066 119.070 -0.019 0.000 2.421 64 H HA -0.034 4.522 4.556 0.001 0.000 0.298 64 H C 1.843 177.173 175.328 0.004 0.000 1.087 64 H CA 0.993 57.032 56.048 -0.014 0.000 1.330 64 H CB -1.226 28.516 29.762 -0.032 0.000 1.388 64 H HN 0.117 nan 8.280 nan 0.000 0.526 65 L N 0.114 121.000 121.223 -0.562 0.000 2.209 65 L HA 0.137 4.477 4.340 0.001 0.000 0.207 65 L C 2.890 179.689 176.870 -0.118 0.000 1.094 65 L CA 0.561 55.183 54.840 -0.363 0.000 0.790 65 L CB -0.450 41.284 42.059 -0.542 0.000 0.932 65 L HN 0.531 nan 8.230 nan 0.000 0.447 66 A N 0.315 123.072 122.820 -0.105 0.000 1.933 66 A HA -0.175 4.145 4.320 0.001 0.000 0.218 66 A C 2.465 180.056 177.584 0.010 0.000 1.175 66 A CA 1.839 53.856 52.037 -0.032 0.000 0.628 66 A CB -0.494 18.494 19.000 -0.020 0.000 0.814 66 A HN 0.401 nan 8.150 nan 0.000 0.444 67 A N -0.513 122.316 122.820 0.015 0.000 1.898 67 A HA 0.329 4.649 4.320 0.001 0.000 0.214 67 A C 2.451 180.058 177.584 0.039 0.000 1.183 67 A CA 1.661 53.715 52.037 0.030 0.000 0.622 67 A CB -0.842 18.177 19.000 0.032 0.000 0.824 67 A HN 0.966 nan 8.150 nan 0.000 0.444 68 A N -2.154 120.710 122.820 0.074 0.000 1.968 68 A HA 0.015 4.335 4.320 0.001 0.000 0.217 68 A C 1.808 179.430 177.584 0.064 0.000 1.169 68 A CA 1.280 53.376 52.037 0.097 0.000 0.638 68 A CB -0.517 18.598 19.000 0.192 0.000 0.812 68 A HN 0.698 nan 8.150 nan 0.000 0.446 69 W N -1.371 119.816 121.300 -0.189 0.000 2.777 69 W HA 0.272 4.932 4.660 0.001 0.000 0.260 69 W C 0.305 176.644 176.519 -0.300 0.000 1.194 69 W CA 0.503 57.639 57.345 -0.348 0.000 1.447 69 W CB 0.287 29.474 29.460 -0.455 0.000 1.009 69 W HN 0.381 nan 8.180 nan 0.000 0.613 70 E N -0.607 119.629 120.200 0.060 0.000 2.513 70 E HA -0.253 4.097 4.350 0.001 0.000 0.257 70 E C -0.688 175.938 176.600 0.045 0.000 1.098 70 E CA 0.442 56.876 56.400 0.058 0.000 0.752 70 E CB -2.018 27.733 29.700 0.085 0.000 1.324 70 E HN 0.277 nan 8.360 nan 0.000 0.403 71 Y N 0.647 120.667 120.300 -0.467 0.000 2.774 71 Y HA 0.094 4.645 4.550 0.001 0.000 0.305 71 Y C 0.581 175.878 175.900 -1.004 0.000 1.067 71 Y CA -1.120 56.142 58.100 -1.396 0.000 1.304 71 Y CB 0.081 37.902 38.460 -1.066 0.000 1.209 71 Y HN 0.067 nan 8.280 nan 0.000 0.543 72 D N -0.719 119.459 120.400 -0.371 0.000 2.600 72 D HA -0.028 4.612 4.640 0.001 0.000 0.226 72 D C -0.137 176.216 176.300 0.088 0.000 1.119 72 D CA 0.057 54.017 54.000 -0.068 0.000 1.051 72 D CB -0.285 40.516 40.800 0.000 0.000 1.106 72 D HN 0.056 nan 8.370 nan 0.000 0.491 73 W N 1.155 122.576 121.300 0.201 0.000 2.578 73 W HA 0.417 5.078 4.660 0.001 0.000 0.364 73 W C -2.079 174.544 176.519 0.172 0.000 1.144 73 W CA -2.556 54.855 57.345 0.108 0.000 1.242 73 W CB -0.292 29.140 29.460 -0.047 0.000 1.382 73 W HN 0.024 nan 8.180 nan 0.000 0.625 74 P HA 0.204 nan 4.420 nan 0.000 0.278 74 P C 0.398 177.859 177.300 0.267 0.000 1.258 74 P CA 0.036 63.275 63.100 0.231 0.000 0.811 74 P CB 1.101 32.882 31.700 0.134 0.000 1.063 75 A N 2.018 124.949 122.820 0.185 0.000 1.903 75 A HA -0.257 4.064 4.320 0.001 0.000 0.219 75 A C 2.344 180.032 177.584 0.174 0.000 1.191 75 A CA 3.108 55.250 52.037 0.174 0.000 0.638 75 A CB -2.026 17.021 19.000 0.077 0.000 0.823 75 A HN 0.707 nan 8.150 nan 0.000 0.451 76 S N -0.373 115.389 115.700 0.104 0.000 2.387 76 S HA -0.269 4.201 4.470 0.001 0.000 0.230 76 S C 2.026 176.648 174.600 0.037 0.000 1.035 76 S CA 1.624 59.858 58.200 0.058 0.000 1.014 76 S CB -0.462 62.751 63.200 0.022 0.000 0.836 76 S HN 0.654 nan 8.310 nan 0.000 0.466 77 R N -0.730 119.786 120.500 0.026 0.000 2.119 77 R HA 0.074 4.415 4.340 0.001 0.000 0.222 77 R C 1.948 178.204 176.300 -0.074 0.000 1.088 77 R CA 0.899 56.916 56.100 -0.137 0.000 0.984 77 R CB -0.305 29.796 30.300 -0.332 0.000 0.884 77 R HN 0.562 nan 8.270 nan 0.000 0.447 78 W N 0.767 122.161 121.300 0.157 0.000 2.402 78 W HA -0.015 4.645 4.660 0.001 0.000 0.286 78 W C 2.426 179.035 176.519 0.151 0.000 1.221 78 W CA 1.093 58.583 57.345 0.241 0.000 1.257 78 W CB 0.060 29.607 29.460 0.145 0.000 1.120 78 W HN 0.066 nan 8.180 nan 0.000 0.551 79 R N 0.344 121.002 120.500 0.264 0.000 2.073 79 R HA -0.213 4.127 4.340 0.001 0.000 0.234 79 R C 2.008 178.368 176.300 0.099 0.000 1.134 79 R CA 2.007 58.204 56.100 0.163 0.000 0.952 79 R CB -0.388 29.971 30.300 0.099 0.000 0.850 79 R HN 0.251 nan 8.270 nan 0.000 0.433 80 Q N -1.106 118.714 119.800 0.033 0.000 2.084 80 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 80 Q C 2.146 178.143 176.000 -0.005 0.000 0.978 80 Q CA 1.551 57.343 55.803 -0.017 0.000 0.844 80 Q CB -0.307 28.375 28.738 -0.093 0.000 0.898 80 Q HN 0.554 nan 8.270 nan 0.000 0.426 81 H N 0.825 119.817 119.070 -0.129 0.000 2.353 81 H HA -0.100 4.456 4.556 0.001 0.000 0.300 81 H C 2.007 177.369 175.328 0.056 0.000 1.090 81 H CA 1.258 57.236 56.048 -0.117 0.000 1.327 81 H CB 0.105 29.702 29.762 -0.275 0.000 1.383 81 H HN 0.202 nan 8.280 nan 0.000 0.508 82 L N 0.340 121.625 121.223 0.104 0.000 2.017 82 L HA -0.193 4.147 4.340 0.001 0.000 0.208 82 L C 2.565 179.461 176.870 0.044 0.000 1.073 82 L CA 1.452 56.366 54.840 0.123 0.000 0.745 82 L CB -0.570 41.635 42.059 0.242 0.000 0.894 82 L HN 0.298 nan 8.230 nan 0.000 0.432 83 N N 0.263 118.991 118.700 0.046 0.000 2.069 83 N HA -0.201 4.539 4.740 0.001 0.000 0.191 83 N C 1.805 177.325 175.510 0.018 0.000 1.031 83 N CA 1.655 54.725 53.050 0.033 0.000 0.852 83 N CB -0.106 38.399 38.487 0.030 0.000 1.018 83 N HN 0.296 nan 8.380 nan 0.000 0.423 84 A N 0.124 122.942 122.820 -0.002 0.000 1.908 84 A HA -0.219 4.102 4.320 0.001 0.000 0.218 84 A C 2.137 179.736 177.584 0.026 0.000 1.181 84 A CA 1.613 53.660 52.037 0.017 0.000 0.627 84 A CB -0.699 18.310 19.000 0.015 0.000 0.818 84 A HN 0.520 nan 8.150 nan 0.000 0.445 85 Q N -0.531 119.246 119.800 -0.038 0.000 2.016 85 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 85 Q C 2.120 178.129 176.000 0.015 0.000 0.978 85 Q CA 1.451 57.233 55.803 -0.035 0.000 0.833 85 Q CB -0.336 28.342 28.738 -0.099 0.000 0.895 85 Q HN 0.666 nan 8.270 nan 0.000 0.427 86 L N 0.889 122.125 121.223 0.022 0.000 2.127 86 L HA -0.198 4.143 4.340 0.001 0.000 0.211 86 L C 1.979 178.878 176.870 0.048 0.000 1.089 86 L CA 0.812 55.674 54.840 0.038 0.000 0.757 86 L CB -0.271 41.814 42.059 0.044 0.000 0.899 86 L HN 0.210 nan 8.230 nan 0.000 0.434 87 E N 0.020 120.251 120.200 0.052 0.000 2.478 87 E HA 0.101 4.452 4.350 0.001 0.000 0.194 87 E C 0.952 177.599 176.600 0.078 0.000 1.045 87 E CA 0.351 56.786 56.400 0.059 0.000 0.868 87 E CB 0.241 29.973 29.700 0.052 0.000 0.885 87 E HN 0.429 nan 8.360 nan 0.000 0.505 88 G N 0.201 109.059 108.800 0.096 0.000 2.887 88 G HA2 0.326 4.287 3.960 0.001 0.000 0.277 88 G HA3 0.326 4.287 3.960 0.001 0.000 0.277 88 G C 0.208 175.193 174.900 0.141 0.000 1.346 88 G CA -0.085 45.094 45.100 0.132 0.000 1.058 88 G HN 0.070 nan 8.290 nan 0.000 0.535 89 T N -3.307 111.358 114.554 0.186 0.000 3.331 89 T HA 0.184 4.534 4.350 0.001 0.000 0.282 89 T C 0.532 175.451 174.700 0.365 0.000 1.010 89 T CA -0.191 62.044 62.100 0.224 0.000 0.928 89 T CB -0.059 68.922 68.868 0.188 0.000 1.154 89 T HN 0.494 nan 8.240 nan 0.000 0.516 90 Y N 1.120 121.523 120.300 0.171 0.000 2.472 90 Y HA 0.608 5.159 4.550 0.001 0.000 0.288 90 Y C 0.383 176.378 175.900 0.160 0.000 1.154 90 Y CA -0.489 57.733 58.100 0.203 0.000 1.238 90 Y CB 0.243 38.757 38.460 0.091 0.000 1.287 90 Y HN 0.298 nan 8.280 nan 0.000 0.524 91 S N 0.796 116.292 115.700 -0.341 0.000 2.538 91 S HA 0.589 5.059 4.470 0.001 0.000 0.288 91 S C -1.917 172.577 174.600 -0.177 0.000 1.108 91 S CA -0.707 57.240 58.200 -0.422 0.000 0.971 91 S CB 1.083 63.835 63.200 -0.748 0.000 1.041 91 S HN 0.292 nan 8.310 nan 0.000 0.483 92 L N 6.912 128.051 121.223 -0.140 0.000 2.294 92 L HA 0.668 5.008 4.340 0.001 0.000 0.283 92 L C -2.462 174.371 176.870 -0.060 0.000 1.015 92 L CA -1.773 53.014 54.840 -0.088 0.000 0.831 92 L CB 1.791 43.779 42.059 -0.119 0.000 1.217 92 L HN 0.423 nan 8.230 nan 0.000 0.420 93 P HA 0.300 nan 4.420 nan 0.000 0.286 93 P C -1.360 175.926 177.300 -0.024 0.000 1.269 93 P CA -0.211 62.897 63.100 0.013 0.000 0.787 93 P CB 1.333 33.176 31.700 0.240 0.000 0.920 94 L N 3.844 124.976 121.223 -0.152 0.000 2.370 94 L HA 0.571 4.911 4.340 0.001 0.000 0.266 94 L C 0.032 176.910 176.870 0.013 0.000 1.002 94 L CA -1.115 53.693 54.840 -0.054 0.000 0.818 94 L CB 2.174 44.194 42.059 -0.066 0.000 1.325 94 L HN 0.206 nan 8.230 nan 0.000 0.418 95 I N 1.535 122.165 120.570 0.099 0.000 2.378 95 I HA 0.471 4.642 4.170 0.001 0.000 0.291 95 I C 0.456 176.677 176.117 0.174 0.000 0.992 95 I CA -0.181 61.226 61.300 0.178 0.000 1.154 95 I CB 1.500 39.585 38.000 0.142 0.000 1.315 95 I HN 0.638 nan 8.210 nan 0.000 0.448 96 G N 4.117 113.054 108.800 0.228 0.000 2.389 96 G HA2 0.668 4.629 3.960 0.001 0.000 0.328 96 G HA3 0.668 4.629 3.960 0.001 0.000 0.328 96 G C -0.529 174.535 174.900 0.274 0.000 1.133 96 G CA -0.249 44.986 45.100 0.224 0.000 0.891 96 G HN 0.685 nan 8.290 nan 0.000 0.485 97 S N -0.147 115.729 115.700 0.294 0.000 2.618 97 S HA 0.735 5.205 4.470 0.001 0.000 0.277 97 S C -1.955 172.893 174.600 0.413 0.000 1.138 97 S CA -0.920 57.465 58.200 0.307 0.000 0.844 97 S CB 2.201 65.527 63.200 0.209 0.000 1.127 97 S HN 0.918 nan 8.310 nan 0.000 0.474 98 W N 2.313 123.664 121.300 0.085 0.000 2.968 98 W HA 0.505 5.166 4.660 0.001 0.000 0.337 98 W C -0.311 176.176 176.519 -0.053 0.000 1.060 98 W CA -0.326 56.941 57.345 -0.130 0.000 1.240 98 W CB 0.211 29.617 29.460 -0.089 0.000 1.370 98 W HN 0.987 nan 8.180 nan 0.000 0.459 99 H N 3.710 122.516 119.070 -0.438 0.000 2.741 99 H HA -0.188 4.369 4.556 0.001 0.000 0.305 99 H C 1.449 176.659 175.328 -0.197 0.000 1.169 99 H CA 2.132 57.916 56.048 -0.440 0.000 1.144 99 H CB -1.244 28.076 29.762 -0.737 0.000 1.397 99 H HN 1.329 nan 8.280 nan 0.000 0.409 100 G N -0.870 107.926 108.800 -0.007 0.000 2.205 100 G HA2 -0.314 3.647 3.960 0.001 0.000 0.261 100 G HA3 -0.314 3.647 3.960 0.001 0.000 0.261 100 G C 0.428 175.368 174.900 0.067 0.000 0.980 100 G CA 0.622 45.740 45.100 0.031 0.000 0.632 100 G HN 0.572 nan 8.290 nan 0.000 0.533 101 T N 2.222 116.835 114.554 0.098 0.000 2.744 101 T HA 0.496 4.847 4.350 0.001 0.000 0.291 101 T C -0.442 174.372 174.700 0.190 0.000 0.957 101 T CA -0.391 61.787 62.100 0.130 0.000 1.002 101 T CB 1.486 70.428 68.868 0.125 0.000 0.919 101 T HN 0.179 nan 8.240 nan 0.000 0.468 102 D N 2.191 122.722 120.400 0.217 0.000 2.390 102 D HA 0.435 5.075 4.640 0.001 0.000 0.249 102 D C 1.024 177.554 176.300 0.382 0.000 1.144 102 D CA 0.183 54.378 54.000 0.326 0.000 0.880 102 D CB 1.313 42.310 40.800 0.328 0.000 1.182 102 D HN 0.806 nan 8.370 nan 0.000 0.451 103 G N 0.863 109.814 108.800 0.250 0.000 4.250 103 G HA2 0.439 4.399 3.960 0.001 0.000 0.242 103 G HA3 0.439 4.399 3.960 0.001 0.000 0.242 103 G C 0.295 174.965 174.900 -0.384 0.000 1.075 103 G CA -0.118 44.852 45.100 -0.216 0.000 0.846 103 G HN 0.626 nan 8.290 nan 0.000 0.445 104 G N -0.490 108.334 108.800 0.039 0.000 2.696 104 G HA2 0.526 4.486 3.960 0.001 0.000 0.295 104 G HA3 0.526 4.486 3.960 0.001 0.000 0.295 104 G C -2.211 172.949 174.900 0.434 0.000 1.398 104 G CA -0.890 44.279 45.100 0.116 0.000 0.920 104 G HN 0.311 nan 8.290 nan 0.000 0.492 105 Y N 0.965 121.394 120.300 0.215 0.000 2.442 105 Y HA 0.792 5.343 4.550 0.001 0.000 0.344 105 Y C -1.211 174.793 175.900 0.173 0.000 0.976 105 Y CA -1.038 57.176 58.100 0.190 0.000 1.040 105 Y CB 1.765 40.286 38.460 0.101 0.000 1.228 105 Y HN 0.535 nan 8.280 nan 0.000 0.451 106 L N 4.466 125.406 121.223 -0.473 0.000 2.376 106 L HA 0.625 4.966 4.340 0.001 0.000 0.258 106 L C -1.239 175.376 176.870 -0.425 0.000 1.013 106 L CA -1.022 53.669 54.840 -0.250 0.000 0.822 106 L CB 2.678 44.690 42.059 -0.078 0.000 1.388 106 L HN 0.583 nan 8.230 nan 0.000 0.413 107 E N 1.923 122.108 120.200 -0.024 0.000 2.283 107 E HA 0.388 4.738 4.350 0.001 0.000 0.258 107 E C -1.646 174.996 176.600 0.071 0.000 0.893 107 E CA -0.633 55.816 56.400 0.082 0.000 0.798 107 E CB 2.726 32.668 29.700 0.403 0.000 1.242 107 E HN 0.224 nan 8.360 nan 0.000 0.414 108 L N 5.281 126.462 121.223 -0.070 0.000 2.265 108 L HA 0.429 4.769 4.340 0.001 0.000 0.289 108 L C -1.429 175.302 176.870 -0.232 0.000 1.033 108 L CA -0.439 54.267 54.840 -0.224 0.000 0.814 108 L CB 0.109 42.000 42.059 -0.279 0.000 1.203 108 L HN 0.385 nan 8.230 nan 0.000 0.423 109 Y N 1.808 121.899 120.300 -0.347 0.000 2.576 109 Y HA 0.622 5.172 4.550 0.001 0.000 0.346 109 Y C -1.365 174.407 175.900 -0.213 0.000 1.018 109 Y CA -2.096 55.805 58.100 -0.331 0.000 1.050 109 Y CB 0.469 38.752 38.460 -0.295 0.000 1.280 109 Y HN 0.500 nan 8.280 nan 0.000 0.474 110 W N 1.908 123.280 121.300 0.121 0.000 2.356 110 W HA 0.520 5.181 4.660 0.001 0.000 0.311 110 W C 0.978 177.612 176.519 0.191 0.000 1.328 110 W CA -0.080 57.298 57.345 0.055 0.000 1.251 110 W CB 1.524 31.023 29.460 0.065 0.000 1.280 110 W HN 0.912 nan 8.180 nan 0.000 0.524 111 A N 3.522 126.511 122.820 0.281 0.000 1.972 111 A HA -0.104 4.216 4.320 0.001 0.000 0.219 111 A C 2.051 179.805 177.584 0.284 0.000 1.169 111 A CA 1.818 54.053 52.037 0.331 0.000 0.635 111 A CB -0.612 18.541 19.000 0.254 0.000 0.810 111 A HN 0.734 nan 8.150 nan 0.000 0.446 112 A N -0.606 122.323 122.820 0.183 0.000 2.168 112 A HA -0.005 4.316 4.320 0.001 0.000 0.215 112 A C 1.738 179.306 177.584 -0.026 0.000 1.152 112 A CA 1.239 53.283 52.037 0.011 0.000 0.716 112 A CB -0.219 18.739 19.000 -0.070 0.000 0.794 112 A HN 0.503 nan 8.150 nan 0.000 0.465 113 K N -0.246 120.206 120.400 0.088 0.000 2.399 113 K HA 0.156 4.476 4.320 0.001 0.000 0.204 113 K C -0.784 175.688 176.600 -0.215 0.000 1.023 113 K CA -0.016 56.224 56.287 -0.078 0.000 1.127 113 K CB 0.232 32.762 32.500 0.049 0.000 0.856 113 K HN 0.499 nan 8.250 nan 0.000 0.514 114 D N -0.334 120.084 120.400 0.030 0.000 2.433 114 D HA 0.209 4.850 4.640 0.001 0.000 0.236 114 D C 0.765 177.080 176.300 0.025 0.000 1.026 114 D CA -0.581 53.461 54.000 0.070 0.000 0.884 114 D CB 1.477 42.516 40.800 0.397 0.000 1.384 114 D HN -0.162 nan 8.370 nan 0.000 0.477 115 L N 2.814 124.071 121.223 0.058 0.000 2.549 115 L HA 0.019 4.360 4.340 0.001 0.000 0.229 115 L C 2.088 179.136 176.870 0.297 0.000 1.158 115 L CA 0.325 55.262 54.840 0.163 0.000 0.842 115 L CB -0.322 41.888 42.059 0.250 0.000 0.952 115 L HN 0.631 nan 8.230 nan 0.000 0.452 116 I N -0.011 120.730 120.570 0.285 0.000 2.493 116 I HA -0.263 3.907 4.170 0.001 0.000 0.254 116 I C 2.438 178.822 176.117 0.444 0.000 1.160 116 I CA 1.276 62.808 61.300 0.386 0.000 1.445 116 I CB 0.191 38.401 38.000 0.351 0.000 1.086 116 I HN 0.360 nan 8.210 nan 0.000 0.433 117 S N -0.885 114.938 115.700 0.205 0.000 2.547 117 S HA -0.149 4.321 4.470 0.001 0.000 0.235 117 S C 1.664 176.145 174.600 -0.199 0.000 0.980 117 S CA 0.503 58.659 58.200 -0.073 0.000 0.941 117 S CB -0.627 62.447 63.200 -0.210 0.000 0.763 117 S HN 0.546 nan 8.310 nan 0.000 0.532 118 H N -0.200 118.840 119.070 -0.051 0.000 2.548 118 H HA 0.185 4.741 4.556 0.001 0.000 0.268 118 H C 0.185 175.185 175.328 -0.547 0.000 0.975 118 H CA 0.568 56.423 56.048 -0.321 0.000 1.195 118 H CB -0.014 29.481 29.762 -0.445 0.000 1.397 118 H HN 0.610 nan 8.280 nan 0.000 0.572 119 Y N -0.553 119.766 120.300 0.032 0.000 2.555 119 Y HA 0.140 4.690 4.550 0.001 0.000 0.259 119 Y C -0.136 175.723 175.900 -0.069 0.000 1.179 119 Y CA -0.551 57.442 58.100 -0.177 0.000 1.230 119 Y CB 0.198 38.374 38.460 -0.473 0.000 1.146 119 Y HN 0.074 nan 8.280 nan 0.000 0.526 120 Y N -3.759 116.505 120.300 -0.061 0.000 2.741 120 Y HA 0.432 4.982 4.550 0.001 0.000 0.339 120 Y C -1.609 174.274 175.900 -0.028 0.000 1.226 120 Y CA -1.814 56.262 58.100 -0.040 0.000 1.072 120 Y CB 0.741 39.187 38.460 -0.024 0.000 1.331 120 Y HN -0.235 nan 8.280 nan 0.000 0.453 121 D N 2.645 122.932 120.400 -0.188 0.000 2.483 121 D HA 0.417 5.057 4.640 0.001 0.000 0.220 121 D C -0.006 176.034 176.300 -0.435 0.000 1.173 121 D CA 0.271 54.106 54.000 -0.274 0.000 0.964 121 D CB 0.936 41.687 40.800 -0.081 0.000 1.046 121 D HN 0.818 nan 8.370 nan 0.000 0.517 122 A N 2.225 124.544 122.820 -0.836 0.000 2.407 122 A HA 0.111 4.431 4.320 0.001 0.000 0.248 122 A C 0.499 177.976 177.584 -0.179 0.000 1.082 122 A CA -0.373 51.282 52.037 -0.636 0.000 0.785 122 A CB 0.695 19.290 19.000 -0.675 0.000 1.020 122 A HN 0.411 nan 8.150 nan 0.000 0.489 123 D N 1.660 122.062 120.400 0.004 0.000 2.253 123 D HA 0.296 4.936 4.640 0.001 0.000 0.249 123 D C -1.808 174.525 176.300 0.056 0.000 1.049 123 D CA -1.704 52.329 54.000 0.056 0.000 0.929 123 D CB 1.556 42.434 40.800 0.131 0.000 1.176 123 D HN 0.129 nan 8.370 nan 0.000 0.437 124 P HA -0.083 nan 4.420 nan 0.000 0.221 124 P C 0.094 177.261 177.300 -0.222 0.000 1.145 124 P CA 1.085 64.123 63.100 -0.103 0.000 0.795 124 P CB 0.010 31.645 31.700 -0.109 0.000 0.775 125 Y N -1.254 119.050 120.300 0.007 0.000 2.571 125 Y HA 0.168 4.719 4.550 0.001 0.000 0.275 125 Y C 0.315 176.419 175.900 0.341 0.000 1.179 125 Y CA -0.780 57.419 58.100 0.164 0.000 1.242 125 Y CB -0.657 37.896 38.460 0.154 0.000 1.126 125 Y HN -0.153 nan 8.280 nan 0.000 0.524 126 D N 1.162 121.769 120.400 0.346 0.000 2.390 126 D HA 0.223 4.863 4.640 0.001 0.000 0.249 126 D C -0.266 176.169 176.300 0.225 0.000 1.144 126 D CA 0.523 54.689 54.000 0.277 0.000 0.880 126 D CB 0.953 41.922 40.800 0.282 0.000 1.182 126 D HN 0.151 nan 8.370 nan 0.000 0.451 127 L N 1.241 122.470 121.223 0.011 0.000 2.330 127 L HA 0.698 5.038 4.340 0.001 0.000 0.271 127 L C 0.870 177.403 176.870 -0.561 0.000 1.013 127 L CA -0.807 53.855 54.840 -0.297 0.000 0.816 127 L CB 2.084 43.917 42.059 -0.377 0.000 1.287 127 L HN 0.349 nan 8.230 nan 0.000 0.435 128 G N 1.478 109.635 108.800 -1.071 0.000 2.481 128 G HA2 0.679 4.639 3.960 0.001 0.000 0.315 128 G HA3 0.679 4.639 3.960 0.001 0.000 0.315 128 G C -2.011 172.210 174.900 -1.131 0.000 1.231 128 G CA -0.386 43.909 45.100 -1.342 0.000 0.968 128 G HN 0.328 nan 8.290 nan 0.000 0.482 129 L N 1.275 122.009 121.223 -0.816 0.000 2.438 129 L HA 0.548 4.889 4.340 0.001 0.000 0.270 129 L C -1.146 175.578 176.870 -0.243 0.000 0.972 129 L CA -0.785 53.780 54.840 -0.459 0.000 0.831 129 L CB 1.686 43.519 42.059 -0.375 0.000 1.273 129 L HN 0.540 nan 8.230 nan 0.000 0.405 130 H N 3.801 122.968 119.070 0.163 0.000 2.469 130 H HA 0.878 5.435 4.556 0.001 0.000 0.342 130 H C -0.778 174.769 175.328 0.365 0.000 1.115 130 H CA -0.493 55.679 56.048 0.207 0.000 1.204 130 H CB 1.996 31.814 29.762 0.094 0.000 1.492 130 H HN 0.748 nan 8.280 nan 0.000 0.499 131 A N 1.579 124.741 122.820 0.571 0.000 2.486 131 A HA 0.770 5.090 4.320 0.001 0.000 0.300 131 A C -1.136 176.766 177.584 0.531 0.000 1.048 131 A CA -0.394 51.920 52.037 0.462 0.000 0.696 131 A CB 1.564 20.723 19.000 0.265 0.000 1.278 131 A HN 0.768 nan 8.150 nan 0.000 0.405 132 A N 2.059 125.077 122.820 0.330 0.000 2.422 132 A HA 0.710 5.031 4.320 0.001 0.000 0.302 132 A C -1.022 176.570 177.584 0.014 0.000 1.041 132 A CA -0.405 51.712 52.037 0.133 0.000 0.708 132 A CB 0.831 19.662 19.000 -0.281 0.000 1.257 132 A HN 0.668 nan 8.150 nan 0.000 0.414 133 I N 2.647 123.206 120.570 -0.019 0.000 2.336 133 I HA 0.338 4.509 4.170 0.001 0.000 0.292 133 I C 1.424 177.397 176.117 -0.240 0.000 0.991 133 I CA -0.051 61.171 61.300 -0.131 0.000 1.227 133 I CB 1.044 39.003 38.000 -0.068 0.000 1.366 133 I HN 0.833 nan 8.210 nan 0.000 0.466 134 A N 5.573 128.030 122.820 -0.604 0.000 1.873 134 A HA -0.090 4.231 4.320 0.001 0.000 0.215 134 A C 0.614 177.969 177.584 -0.381 0.000 1.186 134 A CA 1.071 52.597 52.037 -0.851 0.000 0.616 134 A CB -0.243 17.542 19.000 -2.024 0.000 0.823 134 A HN 0.681 nan 8.150 nan 0.000 0.442 135 D N 0.126 120.299 120.400 -0.379 0.000 2.316 135 D HA 0.279 4.920 4.640 0.001 0.000 0.245 135 D C 0.885 176.982 176.300 -0.339 0.000 1.171 135 D CA -0.389 53.440 54.000 -0.285 0.000 0.856 135 D CB 1.541 42.172 40.800 -0.281 0.000 1.090 135 D HN 0.108 nan 8.370 nan 0.000 0.476 136 L N 3.571 124.493 121.223 -0.501 0.000 2.127 136 L HA -0.224 4.117 4.340 0.001 0.000 0.211 136 L C 2.057 178.724 176.870 -0.338 0.000 1.089 136 L CA 1.846 56.271 54.840 -0.692 0.000 0.757 136 L CB -0.773 40.880 42.059 -0.675 0.000 0.899 136 L HN 0.416 nan 8.230 nan 0.000 0.434 137 S N -1.468 114.087 115.700 -0.242 0.000 2.419 137 S HA -0.191 4.279 4.470 0.001 0.000 0.233 137 S C 1.918 176.429 174.600 -0.148 0.000 1.016 137 S CA 1.159 59.263 58.200 -0.161 0.000 0.974 137 S CB -0.494 62.630 63.200 -0.126 0.000 0.786 137 S HN 0.594 nan 8.310 nan 0.000 0.492 138 K N 0.490 120.770 120.400 -0.199 0.000 2.314 138 K HA 0.235 4.555 4.320 0.001 0.000 0.198 138 K C 1.853 178.399 176.600 -0.091 0.000 1.045 138 K CA 0.543 56.718 56.287 -0.185 0.000 0.988 138 K CB -0.090 32.155 32.500 -0.425 0.000 0.783 138 K HN 0.220 nan 8.250 nan 0.000 0.484 139 V N 2.457 122.293 119.914 -0.129 0.000 2.358 139 V HA -0.225 3.896 4.120 0.001 0.000 0.246 139 V C 1.373 177.444 176.094 -0.037 0.000 1.047 139 V CA 1.592 63.850 62.300 -0.069 0.000 1.035 139 V CB -0.356 31.398 31.823 -0.115 0.000 0.658 139 V HN 0.375 nan 8.190 nan 0.000 0.452 140 N N 0.234 118.897 118.700 -0.062 0.000 2.461 140 N HA -0.007 4.733 4.740 0.001 0.000 0.188 140 N C 1.303 176.804 175.510 -0.016 0.000 1.134 140 N CA 0.339 53.367 53.050 -0.037 0.000 0.878 140 N CB 0.007 38.463 38.487 -0.051 0.000 0.972 140 N HN 0.389 nan 8.380 nan 0.000 0.456 141 R N 0.035 120.533 120.500 -0.003 0.000 2.393 141 R HA 0.157 4.497 4.340 0.001 0.000 0.244 141 R C 0.724 177.044 176.300 0.034 0.000 0.920 141 R CA -0.089 56.020 56.100 0.016 0.000 1.076 141 R CB -0.110 30.205 30.300 0.025 0.000 1.119 141 R HN 0.170 nan 8.270 nan 0.000 0.524 142 G N 1.539 110.359 108.800 0.034 0.000 2.198 142 G HA2 -0.350 3.611 3.960 0.001 0.000 0.260 142 G HA3 -0.350 3.611 3.960 0.001 0.000 0.260 142 G C 0.569 175.473 174.900 0.006 0.000 1.025 142 G CA 0.485 45.595 45.100 0.017 0.000 0.769 142 G HN 0.416 nan 8.290 nan 0.000 0.507 143 F N 1.210 121.106 119.950 -0.090 0.000 2.075 143 F HA 0.088 4.616 4.527 0.001 0.000 0.297 143 F C 2.512 178.241 175.800 -0.119 0.000 1.113 143 F CA 2.947 60.876 58.000 -0.118 0.000 1.218 143 F CB -0.571 38.355 39.000 -0.124 0.000 0.984 143 F HN 0.178 nan 8.300 nan 0.000 0.472 144 G N 0.390 109.246 108.800 0.094 0.000 2.545 144 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 144 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 144 G C -0.617 174.215 174.900 -0.115 0.000 1.218 144 G CA 1.101 46.202 45.100 0.002 0.000 0.787 144 G HN 0.283 nan 8.290 nan 0.000 0.571 145 P HA -0.126 nan 4.420 nan 0.000 0.218 145 P C 1.958 179.168 177.300 -0.150 0.000 1.150 145 P CA 0.723 63.763 63.100 -0.100 0.000 0.841 145 P CB -0.099 31.571 31.700 -0.049 0.000 0.784 146 L N -1.834 119.255 121.223 -0.223 0.000 2.109 146 L HA -0.081 4.259 4.340 0.001 0.000 0.207 146 L C 2.031 178.697 176.870 -0.341 0.000 1.086 146 L CA 1.367 56.036 54.840 -0.285 0.000 0.760 146 L CB -0.262 41.569 42.059 -0.380 0.000 0.910 146 L HN -0.025 nan 8.230 nan 0.000 0.437 147 L N -1.597 119.379 121.223 -0.413 0.000 2.408 147 L HA -0.080 4.261 4.340 0.001 0.000 0.215 147 L C 2.207 178.932 176.870 -0.241 0.000 1.081 147 L CA -0.094 54.499 54.840 -0.412 0.000 0.840 147 L CB 0.018 41.750 42.059 -0.545 0.000 1.002 147 L HN 0.178 nan 8.230 nan 0.000 0.468 148 L N 0.595 121.713 121.223 -0.176 0.000 2.081 148 L HA -0.176 4.165 4.340 0.001 0.000 0.212 148 L C -0.411 176.401 176.870 -0.096 0.000 1.080 148 L CA 2.257 57.029 54.840 -0.113 0.000 0.754 148 L CB -1.597 40.392 42.059 -0.117 0.000 0.893 148 L HN 0.144 nan 8.230 nan 0.000 0.433 149 P HA -0.148 nan 4.420 nan 0.000 0.215 149 P C 1.574 178.841 177.300 -0.055 0.000 1.157 149 P CA 1.405 64.469 63.100 -0.060 0.000 0.863 149 P CB -0.017 31.645 31.700 -0.063 0.000 0.787 150 R N -0.631 119.813 120.500 -0.093 0.000 2.083 150 R HA -0.093 4.248 4.340 0.001 0.000 0.237 150 R C 2.376 178.632 176.300 -0.073 0.000 1.137 150 R CA 1.349 57.398 56.100 -0.084 0.000 0.951 150 R CB -1.181 29.040 30.300 -0.133 0.000 0.851 150 R HN 0.234 nan 8.270 nan 0.000 0.434 151 I N 0.432 120.946 120.570 -0.093 0.000 2.127 151 I HA -0.281 3.890 4.170 0.001 0.000 0.241 151 I C 2.333 178.388 176.117 -0.103 0.000 1.075 151 I CA 1.294 62.544 61.300 -0.084 0.000 1.334 151 I CB -0.361 37.595 38.000 -0.073 0.000 1.040 151 I HN -0.029 nan 8.210 nan 0.000 0.405 152 V N 1.088 120.937 119.914 -0.109 0.000 2.332 152 V HA -0.310 3.811 4.120 0.001 0.000 0.248 152 V C 2.717 178.691 176.094 -0.200 0.000 1.055 152 V CA 1.980 64.148 62.300 -0.220 0.000 1.038 152 V CB -1.127 30.610 31.823 -0.144 0.000 0.651 152 V HN 0.516 nan 8.190 nan 0.000 0.450 153 A N -0.573 122.238 122.820 -0.016 0.000 1.933 153 A HA -0.242 4.079 4.320 0.001 0.000 0.218 153 A C 2.566 180.187 177.584 0.062 0.000 1.175 153 A CA 2.245 54.339 52.037 0.095 0.000 0.628 153 A CB -0.730 18.312 19.000 0.070 0.000 0.814 153 A HN 0.501 nan 8.150 nan 0.000 0.444 154 S N -0.733 114.964 115.700 -0.004 0.000 2.383 154 S HA -0.105 4.365 4.470 0.001 0.000 0.227 154 S C 1.907 176.495 174.600 -0.020 0.000 1.026 154 S CA 1.502 59.699 58.200 -0.004 0.000 0.981 154 S CB -0.477 62.710 63.200 -0.022 0.000 0.818 154 S HN 0.287 nan 8.310 nan 0.000 0.472 155 V N 1.209 121.064 119.914 -0.099 0.000 2.261 155 V HA -0.129 3.992 4.120 0.001 0.000 0.246 155 V C 2.068 178.134 176.094 -0.046 0.000 1.047 155 V CA 2.116 64.323 62.300 -0.155 0.000 1.015 155 V CB -0.961 30.664 31.823 -0.330 0.000 0.642 155 V HN 0.568 nan 8.190 nan 0.000 0.446 156 F N 0.374 120.320 119.950 -0.006 0.000 2.126 156 F HA -0.214 4.314 4.527 0.001 0.000 0.299 156 F C 2.504 178.312 175.800 0.013 0.000 1.096 156 F CA 1.020 59.026 58.000 0.009 0.000 1.255 156 F CB -0.385 38.623 39.000 0.013 0.000 0.997 156 F HN 0.150 nan 8.300 nan 0.000 0.479 157 A N 0.016 122.958 122.820 0.203 0.000 1.930 157 A HA -0.179 4.142 4.320 0.001 0.000 0.217 157 A C 1.866 179.504 177.584 0.089 0.000 1.175 157 A CA 1.585 53.693 52.037 0.117 0.000 0.627 157 A CB -0.660 18.389 19.000 0.083 0.000 0.815 157 A HN 0.331 nan 8.150 nan 0.000 0.443 158 N N -0.619 118.126 118.700 0.075 0.000 2.494 158 N HA -0.051 4.690 4.740 0.001 0.000 0.182 158 N C -0.015 175.552 175.510 0.094 0.000 1.076 158 N CA 0.878 53.965 53.050 0.062 0.000 0.908 158 N CB 0.235 38.738 38.487 0.027 0.000 0.967 158 N HN 0.525 nan 8.380 nan 0.000 0.449 159 E N -0.460 119.816 120.200 0.127 0.000 2.908 159 E HA 0.279 4.630 4.350 0.001 0.000 0.291 159 E C -2.259 174.443 176.600 0.169 0.000 1.154 159 E CA -1.705 54.802 56.400 0.178 0.000 0.784 159 E CB 1.258 31.107 29.700 0.247 0.000 1.500 159 E HN -0.125 nan 8.360 nan 0.000 0.382 160 P HA -0.124 nan 4.420 nan 0.000 0.218 160 P C 0.798 178.095 177.300 -0.005 0.000 1.148 160 P CA 1.025 64.150 63.100 0.042 0.000 0.822 160 P CB 0.269 31.974 31.700 0.007 0.000 0.784 161 R N -1.543 118.920 120.500 -0.062 0.000 2.148 161 R HA -0.027 4.313 4.340 0.001 0.000 0.227 161 R C 0.896 177.173 176.300 -0.037 0.000 1.103 161 R CA 0.267 56.222 56.100 -0.242 0.000 0.983 161 R CB -1.077 28.727 30.300 -0.827 0.000 0.874 161 R HN 0.221 nan 8.270 nan 0.000 0.451 162 C N 1.890 121.304 119.300 0.189 0.000 2.648 162 C HA 0.051 4.511 4.460 0.001 0.000 0.406 162 C C 1.836 176.965 174.990 0.232 0.000 1.406 162 C CA -0.203 59.009 59.018 0.323 0.000 1.610 162 C CB -0.329 27.641 27.740 0.383 0.000 2.451 162 C HN 0.472 nan 8.230 nan 0.000 0.608 163 R N 3.163 123.783 120.500 0.200 0.000 2.246 163 R HA 0.149 4.489 4.340 0.001 0.000 0.199 163 R C 0.632 177.027 176.300 0.158 0.000 0.984 163 R CA 0.485 56.650 56.100 0.109 0.000 1.015 163 R CB 0.087 30.443 30.300 0.094 0.000 0.930 163 R HN 0.925 nan 8.270 nan 0.000 0.475 164 R N -0.870 119.813 120.500 0.305 0.000 2.753 164 R HA 0.236 4.577 4.340 0.001 0.000 0.272 164 R C -1.645 174.790 176.300 0.226 0.000 1.034 164 R CA -0.896 55.410 56.100 0.345 0.000 0.869 164 R CB 0.573 30.991 30.300 0.198 0.000 1.264 164 R HN -0.169 nan 8.270 nan 0.000 0.481 165 I N 2.687 123.326 120.570 0.116 0.000 2.404 165 I HA 0.375 4.546 4.170 0.001 0.000 0.293 165 I C -0.074 175.815 176.117 -0.380 0.000 0.992 165 I CA -1.119 60.030 61.300 -0.253 0.000 1.149 165 I CB 1.689 39.444 38.000 -0.410 0.000 1.315 165 I HN 0.633 nan 8.210 nan 0.000 0.446 166 M N 6.493 125.764 119.600 -0.548 0.000 2.233 166 M HA 0.450 4.931 4.480 0.001 0.000 0.355 166 M C -0.906 174.934 176.300 -0.767 0.000 1.191 166 M CA -0.305 54.707 55.300 -0.480 0.000 1.101 166 M CB 0.609 33.014 32.600 -0.326 0.000 1.592 166 M HN 0.183 nan 8.290 nan 0.000 0.461 167 F N 1.985 121.925 119.950 -0.016 0.000 2.518 167 F HA 0.332 4.860 4.527 0.001 0.000 0.323 167 F C 0.120 175.985 175.800 0.108 0.000 1.129 167 F CA -1.148 56.867 58.000 0.024 0.000 0.920 167 F CB 1.628 40.638 39.000 0.017 0.000 1.160 167 F HN 0.552 nan 8.300 nan 0.000 0.440 168 D N 2.452 123.002 120.400 0.250 0.000 2.749 168 D HA 0.196 4.836 4.640 0.001 0.000 0.338 168 D C -2.962 173.441 176.300 0.172 0.000 1.236 168 D CA -1.676 52.453 54.000 0.214 0.000 0.845 168 D CB 0.367 41.262 40.800 0.158 0.000 1.080 168 D HN 0.160 nan 8.370 nan 0.000 0.497 169 P HA 0.067 nan 4.420 nan 0.000 0.271 169 P C 0.217 177.574 177.300 0.096 0.000 1.233 169 P CA -0.232 62.922 63.100 0.091 0.000 0.789 169 P CB 1.372 33.102 31.700 0.049 0.000 0.951 170 D N -0.302 120.122 120.400 0.040 0.000 2.368 170 D HA -0.079 4.562 4.640 0.001 0.000 0.240 170 D C 1.403 177.762 176.300 0.099 0.000 1.169 170 D CA 0.091 54.129 54.000 0.063 0.000 0.906 170 D CB 0.546 41.344 40.800 -0.002 0.000 1.187 170 D HN 0.538 nan 8.370 nan 0.000 0.435 171 H N 1.693 120.789 119.070 0.044 0.000 2.457 171 H HA 0.031 4.587 4.556 0.001 0.000 0.294 171 H C 1.410 176.755 175.328 0.028 0.000 1.064 171 H CA 0.982 57.064 56.048 0.058 0.000 1.330 171 H CB 0.120 29.910 29.762 0.046 0.000 1.395 171 H HN 0.270 nan 8.280 nan 0.000 0.541 172 R N 0.281 120.453 120.500 -0.547 0.000 2.297 172 R HA 0.039 4.379 4.340 0.001 0.000 0.197 172 R C 0.547 176.733 176.300 -0.190 0.000 0.943 172 R CA 0.144 55.991 56.100 -0.423 0.000 1.038 172 R CB 0.129 30.148 30.300 -0.469 0.000 0.957 172 R HN 0.248 nan 8.270 nan 0.000 0.484 173 N N 1.911 120.535 118.700 -0.127 0.000 3.027 173 N HA -0.029 4.711 4.740 0.001 0.000 0.309 173 N C 0.153 175.600 175.510 -0.106 0.000 1.222 173 N CA 0.355 53.352 53.050 -0.089 0.000 1.187 173 N CB 0.372 38.825 38.487 -0.057 0.000 1.458 173 N HN 0.059 nan 8.380 nan 0.000 0.535 174 T N 0.548 115.034 114.554 -0.114 0.000 2.624 174 T HA -0.249 4.102 4.350 0.001 0.000 0.268 174 T C 1.874 176.460 174.700 -0.191 0.000 1.041 174 T CA 1.953 63.971 62.100 -0.137 0.000 1.159 174 T CB -0.280 68.525 68.868 -0.105 0.000 0.863 174 T HN 0.556 nan 8.240 nan 0.000 0.434 175 A N 1.462 124.193 122.820 -0.150 0.000 1.873 175 A HA -0.211 4.110 4.320 0.001 0.000 0.218 175 A C 2.608 180.051 177.584 -0.235 0.000 1.193 175 A CA 2.519 54.458 52.037 -0.163 0.000 0.629 175 A CB -1.424 17.526 19.000 -0.085 0.000 0.826 175 A HN 0.540 nan 8.150 nan 0.000 0.447 176 T N -0.552 113.885 114.554 -0.195 0.000 2.812 176 T HA -0.090 4.260 4.350 0.001 0.000 0.264 176 T C 2.043 176.520 174.700 -0.373 0.000 1.042 176 T CA 1.297 63.261 62.100 -0.227 0.000 1.140 176 T CB -0.233 68.556 68.868 -0.132 0.000 0.870 176 T HN 0.506 nan 8.240 nan 0.000 0.445 177 R N 1.371 121.657 120.500 -0.356 0.000 2.080 177 R HA -0.122 4.219 4.340 0.001 0.000 0.236 177 R C 2.758 178.660 176.300 -0.665 0.000 1.137 177 R CA 1.717 57.516 56.100 -0.501 0.000 0.943 177 R CB -0.388 29.779 30.300 -0.221 0.000 0.846 177 R HN 0.521 nan 8.270 nan 0.000 0.431 178 R N 1.046 121.134 120.500 -0.688 0.000 2.127 178 R HA -0.128 4.212 4.340 0.001 0.000 0.238 178 R C 2.212 177.712 176.300 -1.334 0.000 1.134 178 R CA 1.460 56.863 56.100 -1.162 0.000 0.975 178 R CB -0.815 28.608 30.300 -1.461 0.000 0.865 178 R HN 0.228 nan 8.270 nan 0.000 0.447 179 L N 0.626 121.350 121.223 -0.832 0.000 2.093 179 L HA -0.161 4.179 4.340 0.001 0.000 0.208 179 L C 2.686 179.324 176.870 -0.387 0.000 1.085 179 L CA 1.011 55.591 54.840 -0.433 0.000 0.755 179 L CB -0.486 41.403 42.059 -0.283 0.000 0.904 179 L HN 0.342 nan 8.230 nan 0.000 0.435 180 C N 0.105 119.071 119.300 -0.556 0.000 2.453 180 C HA -0.124 4.337 4.460 0.001 0.000 0.277 180 C C 2.646 177.439 174.990 -0.329 0.000 1.262 180 C CA 0.660 59.343 59.018 -0.558 0.000 1.718 180 C CB -0.686 26.435 27.740 -1.032 0.000 2.031 180 C HN 0.532 nan 8.230 nan 0.000 0.480 181 E N -0.333 119.641 120.200 -0.376 0.000 2.031 181 E HA -0.206 4.144 4.350 0.001 0.000 0.193 181 E C 1.982 178.605 176.600 0.038 0.000 0.994 181 E CA 1.368 57.695 56.400 -0.121 0.000 0.800 181 E CB -0.235 29.347 29.700 -0.197 0.000 0.752 181 E HN 0.699 nan 8.360 nan 0.000 0.447 182 W N 0.440 121.688 121.300 -0.087 0.000 2.468 182 W HA 0.065 4.725 4.660 0.001 0.000 0.262 182 W C 2.052 178.530 176.519 -0.068 0.000 1.241 182 W CA 0.658 57.961 57.345 -0.070 0.000 1.232 182 W CB -0.645 28.766 29.460 -0.082 0.000 1.124 182 W HN 0.093 nan 8.180 nan 0.000 0.597 183 A N -0.447 122.435 122.820 0.103 0.000 2.251 183 A HA 0.439 4.760 4.320 0.001 0.000 0.209 183 A C 1.831 179.443 177.584 0.048 0.000 1.187 183 A CA 1.031 53.087 52.037 0.031 0.000 0.823 183 A CB -0.627 18.328 19.000 -0.075 0.000 0.846 183 A HN 0.475 nan 8.150 nan 0.000 0.486 184 G N -1.697 107.149 108.800 0.077 0.000 2.132 184 G HA2 -0.240 3.721 3.960 0.001 0.000 0.228 184 G HA3 -0.240 3.721 3.960 0.001 0.000 0.228 184 G C 0.183 175.154 174.900 0.119 0.000 1.000 184 G CA -0.039 45.117 45.100 0.093 0.000 0.693 184 G HN 0.544 nan 8.290 nan 0.000 0.515 185 C N 1.522 120.903 119.300 0.136 0.000 2.644 185 C HA 0.496 4.956 4.460 0.001 0.000 0.417 185 C C 0.934 176.091 174.990 0.279 0.000 1.304 185 C CA -0.672 58.480 59.018 0.223 0.000 2.035 185 C CB 0.696 28.599 27.740 0.273 0.000 2.673 185 C HN 0.399 nan 8.230 nan 0.000 0.602 186 K N 2.627 123.167 120.400 0.234 0.000 2.322 186 K HA 0.214 4.535 4.320 0.001 0.000 0.283 186 K C -0.532 176.187 176.600 0.198 0.000 1.042 186 K CA -0.112 56.287 56.287 0.187 0.000 0.958 186 K CB 0.323 32.894 32.500 0.119 0.000 0.984 186 K HN 0.583 nan 8.250 nan 0.000 0.473 187 F N 3.815 123.742 119.950 -0.037 0.000 2.424 187 F HA 0.139 4.667 4.527 0.001 0.000 0.356 187 F C 0.579 176.268 175.800 -0.186 0.000 1.110 187 F CA -0.673 57.157 58.000 -0.284 0.000 1.161 187 F CB 0.299 39.145 39.000 -0.258 0.000 1.115 187 F HN 0.419 nan 8.300 nan 0.000 0.507 188 L N 6.042 126.833 121.223 -0.719 0.000 2.741 188 L HA 0.358 4.699 4.340 0.001 0.000 0.237 188 L C 0.809 177.297 176.870 -0.636 0.000 1.178 188 L CA 0.174 54.717 54.840 -0.496 0.000 0.973 188 L CB -0.854 41.057 42.059 -0.247 0.000 1.255 188 L HN 0.966 nan 8.230 nan 0.000 0.498 189 G N 0.673 108.446 108.800 -1.710 0.000 2.730 189 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 189 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 189 G C -0.622 173.797 174.900 -0.802 0.000 1.343 189 G CA -0.803 43.524 45.100 -1.289 0.000 0.826 189 G HN 0.252 nan 8.290 nan 0.000 0.582 190 E N 0.175 120.074 120.200 -0.501 0.000 2.277 190 E HA 0.627 4.978 4.350 0.001 0.000 0.274 190 E C -0.424 175.774 176.600 -0.670 0.000 1.022 190 E CA -0.450 55.781 56.400 -0.281 0.000 0.853 190 E CB 0.945 30.630 29.700 -0.026 0.000 1.086 190 E HN 0.584 nan 8.360 nan 0.000 0.397 191 H N 0.315 119.333 119.070 -0.087 0.000 2.954 191 H HA 0.224 4.781 4.556 0.001 0.000 0.361 191 H C -1.522 173.713 175.328 -0.154 0.000 1.122 191 H CA -0.870 55.121 56.048 -0.095 0.000 1.217 191 H CB 1.244 30.926 29.762 -0.134 0.000 1.776 191 H HN 0.319 nan 8.280 nan 0.000 0.533 192 D N 1.250 121.678 120.400 0.047 0.000 2.336 192 D HA 0.198 4.839 4.640 0.001 0.000 0.249 192 D C 0.193 176.524 176.300 0.052 0.000 1.213 192 D CA 0.190 54.196 54.000 0.011 0.000 0.870 192 D CB 1.057 41.872 40.800 0.025 0.000 1.076 192 D HN 0.355 nan 8.370 nan 0.000 0.483 193 T N -0.112 114.426 114.554 -0.027 0.000 2.884 193 T HA 0.273 4.624 4.350 0.001 0.000 0.277 193 T C 1.154 175.902 174.700 0.079 0.000 0.976 193 T CA -0.691 61.424 62.100 0.025 0.000 0.956 193 T CB 0.709 69.525 68.868 -0.085 0.000 1.113 193 T HN 0.403 nan 8.240 nan 0.000 0.554 194 T N 0.757 115.377 114.554 0.110 0.000 3.745 194 T HA 0.167 4.517 4.350 0.001 0.000 0.253 194 T C 0.761 175.500 174.700 0.066 0.000 1.088 194 T CA 0.584 62.735 62.100 0.084 0.000 0.969 194 T CB -0.948 67.973 68.868 0.089 0.000 1.075 194 T HN 0.734 nan 8.240 nan 0.000 0.608 195 N N -0.159 118.574 118.700 0.055 0.000 2.259 195 N HA 0.005 4.746 4.740 0.001 0.000 0.321 195 N C 0.066 175.603 175.510 0.045 0.000 0.912 195 N CA -0.322 52.759 53.050 0.052 0.000 0.627 195 N CB 0.641 39.165 38.487 0.061 0.000 2.191 195 N HN 0.536 nan 8.380 nan 0.000 0.910 196 R N -0.125 120.395 120.500 0.033 0.000 2.929 196 R HA 0.494 4.834 4.340 0.001 0.000 0.259 196 R C -1.495 174.815 176.300 0.017 0.000 1.141 196 R CA -0.875 55.248 56.100 0.040 0.000 0.991 196 R CB 0.972 31.296 30.300 0.040 0.000 1.287 196 R HN -0.058 nan 8.270 nan 0.000 0.450 197 R N 1.527 122.055 120.500 0.046 0.000 2.388 197 R HA 0.390 4.731 4.340 0.001 0.000 0.314 197 R C -0.637 175.710 176.300 0.078 0.000 0.959 197 R CA -0.682 55.390 56.100 -0.047 0.000 0.851 197 R CB 1.265 31.350 30.300 -0.358 0.000 1.168 197 R HN 0.775 nan 8.270 nan 0.000 0.472 198 M N 2.090 121.707 119.600 0.028 0.000 2.649 198 M HA 0.735 5.215 4.480 0.001 0.000 0.294 198 M C -0.853 175.536 176.300 0.149 0.000 1.206 198 M CA -0.605 54.751 55.300 0.093 0.000 0.928 198 M CB 2.028 34.647 32.600 0.031 0.000 1.571 198 M HN 0.482 nan 8.290 nan 0.000 0.501 199 A N 2.448 125.408 122.820 0.233 0.000 2.409 199 A HA 0.637 4.957 4.320 0.001 0.000 0.300 199 A C -1.284 176.493 177.584 0.323 0.000 1.273 199 A CA -0.633 51.614 52.037 0.349 0.000 0.774 199 A CB 0.642 19.974 19.000 0.553 0.000 1.144 199 A HN 0.795 nan 8.150 nan 0.000 0.472 200 L N 3.150 124.413 121.223 0.067 0.000 2.281 200 L HA 0.628 4.969 4.340 0.001 0.000 0.285 200 L C -1.348 175.441 176.870 -0.136 0.000 1.074 200 L CA 0.139 54.989 54.840 0.016 0.000 0.817 200 L CB -0.144 41.882 42.059 -0.056 0.000 1.168 200 L HN 0.571 nan 8.230 nan 0.000 0.434 201 Y N 3.515 123.880 120.300 0.109 0.000 2.499 201 Y HA 0.768 5.318 4.550 0.001 0.000 0.347 201 Y C 0.031 175.999 175.900 0.113 0.000 0.987 201 Y CA -0.821 57.374 58.100 0.158 0.000 1.044 201 Y CB 2.062 40.653 38.460 0.218 0.000 1.245 201 Y HN 0.673 nan 8.280 nan 0.000 0.461 202 A N 2.810 125.773 122.820 0.238 0.000 2.319 202 A HA 0.634 4.955 4.320 0.001 0.000 0.310 202 A C -1.822 175.911 177.584 0.248 0.000 1.152 202 A CA -0.638 51.493 52.037 0.157 0.000 0.783 202 A CB 0.782 19.797 19.000 0.024 0.000 1.184 202 A HN 0.664 nan 8.150 nan 0.000 0.474 203 L N 3.022 124.437 121.223 0.320 0.000 2.268 203 L HA 0.379 4.720 4.340 0.001 0.000 0.289 203 L C 0.003 177.073 176.870 0.334 0.000 1.064 203 L CA -0.057 54.988 54.840 0.342 0.000 0.824 203 L CB 0.314 42.653 42.059 0.466 0.000 1.202 203 L HN 0.645 nan 8.230 nan 0.000 0.433 204 E N 3.613 123.943 120.200 0.217 0.000 2.413 204 E HA 0.233 4.584 4.350 0.001 0.000 0.263 204 E C 0.118 176.734 176.600 0.028 0.000 1.015 204 E CA 0.110 56.585 56.400 0.126 0.000 0.916 204 E CB 0.696 30.436 29.700 0.065 0.000 0.947 204 E HN 0.734 nan 8.360 nan 0.000 0.440 205 A N 4.619 127.285 122.820 -0.257 0.000 2.386 205 A HA 0.296 4.616 4.320 0.001 0.000 0.246 205 A C -1.780 175.527 177.584 -0.461 0.000 1.089 205 A CA -0.984 50.481 52.037 -0.954 0.000 0.790 205 A CB -0.568 17.812 19.000 -1.033 0.000 1.042 205 A HN 0.438 nan 8.150 nan 0.000 0.497 206 P HA 0.160 nan 4.420 nan 0.000 0.269 206 P C -0.400 176.809 177.300 -0.152 0.000 1.209 206 P CA 0.206 63.192 63.100 -0.190 0.000 0.776 206 P CB 0.444 32.065 31.700 -0.130 0.000 0.876 207 T N -1.980 112.522 114.554 -0.086 0.000 2.853 207 T HA 0.320 4.670 4.350 0.001 0.000 0.317 207 T C -0.238 174.434 174.700 -0.046 0.000 1.059 207 T CA -0.573 61.489 62.100 -0.064 0.000 0.954 207 T CB -0.758 68.085 68.868 -0.042 0.000 0.994 207 T HN 0.487 nan 8.240 nan 0.000 0.479 208 T N 2.012 116.537 114.554 -0.047 0.000 2.183 208 T HA 0.092 4.443 4.350 0.001 0.000 0.552 208 T C 0.204 174.888 174.700 -0.026 0.000 0.866 208 T CA 0.568 62.648 62.100 -0.033 0.000 2.936 208 T CB -1.664 67.190 68.868 -0.024 0.000 1.770 208 T HN 1.416 nan 8.240 nan 0.000 0.456 209 A N 0.000 122.805 122.820 -0.026 0.000 2.254 209 A HA 0.000 4.321 4.320 0.001 0.000 0.244 209 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 209 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486