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 3bz4_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.550 176.600 -0.084 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 V N 4.160 123.985 119.914 -0.148 0.000 2.572 2 V HA 0.196 4.316 4.120 0.001 0.000 0.291 2 V C 0.282 176.286 176.094 -0.150 0.000 1.039 2 V CA 0.460 62.592 62.300 -0.279 0.000 1.055 2 V CB 0.983 32.371 31.823 -0.726 0.000 0.969 2 V HN 0.550 nan 8.190 nan 0.000 0.482 3 K N 4.095 124.422 120.400 -0.122 0.000 2.471 3 K HA 0.691 5.012 4.320 0.001 0.000 0.252 3 K C -1.829 174.745 176.600 -0.043 0.000 0.938 3 K CA -0.567 55.690 56.287 -0.049 0.000 0.796 3 K CB 2.067 34.547 32.500 -0.032 0.000 1.161 3 K HN 0.455 nan 8.250 nan 0.000 0.425 4 V N 3.674 123.591 119.914 0.005 0.000 2.444 4 V HA 0.371 4.491 4.120 0.001 0.000 0.294 4 V C -0.914 175.211 176.094 0.051 0.000 1.022 4 V CA -0.689 61.623 62.300 0.020 0.000 0.850 4 V CB 1.426 33.280 31.823 0.051 0.000 0.992 4 V HN 0.882 nan 8.190 nan 0.000 0.426 5 E N 3.285 123.503 120.200 0.029 0.000 2.316 5 E HA 0.493 4.844 4.350 0.001 0.000 0.254 5 E C -0.943 175.685 176.600 0.048 0.000 0.902 5 E CA -0.551 55.874 56.400 0.041 0.000 0.801 5 E CB 1.441 31.151 29.700 0.016 0.000 1.270 5 E HN 0.748 nan 8.360 nan 0.000 0.414 6 E N 1.346 121.601 120.200 0.091 0.000 2.318 6 E HA 0.460 4.811 4.350 0.001 0.000 0.265 6 E C -0.617 176.036 176.600 0.088 0.000 1.069 6 E CA -0.187 56.295 56.400 0.136 0.000 0.893 6 E CB 1.586 31.423 29.700 0.227 0.000 1.076 6 E HN 0.496 nan 8.360 nan 0.000 0.414 7 S N -0.613 115.139 115.700 0.087 0.000 2.656 7 S HA 0.736 5.207 4.470 0.001 0.000 0.273 7 S C 0.509 175.117 174.600 0.013 0.000 1.168 7 S CA -0.452 57.769 58.200 0.034 0.000 0.817 7 S CB 1.536 64.745 63.200 0.014 0.000 1.146 7 S HN 0.991 nan 8.310 nan 0.000 0.475 8 G N -0.637 108.150 108.800 -0.022 0.000 2.179 8 G HA2 0.081 4.041 3.960 0.001 0.000 0.220 8 G HA3 0.081 4.041 3.960 0.001 0.000 0.220 8 G C 0.659 175.503 174.900 -0.094 0.000 0.990 8 G CA 0.114 45.181 45.100 -0.054 0.000 0.646 8 G HN 1.483 nan 8.290 nan 0.000 0.517 9 G N -0.554 108.195 108.800 -0.086 0.000 2.684 9 G HA2 0.754 4.714 3.960 0.001 0.000 0.255 9 G HA3 0.754 4.714 3.960 0.001 0.000 0.255 9 G C 0.729 175.570 174.900 -0.098 0.000 1.219 9 G CA 1.064 46.102 45.100 -0.103 0.000 0.901 9 G HN 1.769 nan 8.290 nan 0.000 0.548 10 G N -1.613 107.129 108.800 -0.098 0.000 2.356 10 G HA2 0.406 4.366 3.960 0.001 0.000 0.266 10 G HA3 0.406 4.366 3.960 0.001 0.000 0.266 10 G C -1.642 173.218 174.900 -0.068 0.000 1.312 10 G CA -0.273 44.772 45.100 -0.091 0.000 0.922 10 G HN 1.204 nan 8.290 nan 0.000 0.480 11 L N -0.091 121.107 121.223 -0.041 0.000 2.346 11 L HA 0.937 5.277 4.340 0.001 0.000 0.274 11 L C -0.695 176.180 176.870 0.008 0.000 1.007 11 L CA -1.005 53.838 54.840 0.005 0.000 0.818 11 L CB 1.875 43.967 42.059 0.055 0.000 1.284 11 L HN 0.920 nan 8.230 nan 0.000 0.424 12 V N 2.982 122.909 119.914 0.021 0.000 3.188 12 V HA 0.471 4.592 4.120 0.001 0.000 0.305 12 V C -1.042 175.075 176.094 0.038 0.000 1.232 12 V CA -0.531 61.779 62.300 0.016 0.000 1.043 12 V CB 2.649 34.464 31.823 -0.014 0.000 1.068 12 V HN 0.883 nan 8.190 nan 0.000 0.439 13 Q N 3.521 123.340 119.800 0.031 0.000 2.312 13 Q HA 0.443 4.784 4.340 0.001 0.000 0.236 13 Q C -2.524 173.496 176.000 0.032 0.000 0.965 13 Q CA -1.459 54.365 55.803 0.036 0.000 0.894 13 Q CB 0.341 29.094 28.738 0.025 0.000 1.225 13 Q HN 0.483 nan 8.270 nan 0.000 0.478 14 P HA 0.047 nan 4.420 nan 0.000 0.265 14 P C 0.354 177.667 177.300 0.022 0.000 1.193 14 P CA 1.095 64.215 63.100 0.033 0.000 0.765 14 P CB 0.494 32.214 31.700 0.033 0.000 0.823 15 G N 1.427 110.239 108.800 0.021 0.000 2.176 15 G HA2 -0.166 3.795 3.960 0.001 0.000 0.253 15 G HA3 -0.166 3.795 3.960 0.001 0.000 0.253 15 G C 0.621 175.525 174.900 0.008 0.000 0.979 15 G CA -0.058 45.050 45.100 0.013 0.000 0.641 15 G HN 0.891 nan 8.290 nan 0.000 0.530 16 G N -0.669 108.135 108.800 0.008 0.000 2.525 16 G HA2 0.655 4.615 3.960 0.001 0.000 0.287 16 G HA3 0.655 4.615 3.960 0.001 0.000 0.287 16 G C -0.102 174.790 174.900 -0.013 0.000 1.350 16 G CA 0.602 45.699 45.100 -0.004 0.000 1.039 16 G HN 0.895 nan 8.290 nan 0.000 0.513 17 S N -0.687 114.993 115.700 -0.033 0.000 2.568 17 S HA 0.775 5.246 4.470 0.001 0.000 0.293 17 S C -0.555 173.990 174.600 -0.092 0.000 1.089 17 S CA -0.550 57.614 58.200 -0.059 0.000 0.945 17 S CB 1.703 64.869 63.200 -0.058 0.000 1.077 17 S HN 0.428 nan 8.310 nan 0.000 0.485 18 M N 2.022 121.535 119.600 -0.146 0.000 2.531 18 M HA 0.507 4.987 4.480 0.001 0.000 0.286 18 M C -1.173 174.991 176.300 -0.226 0.000 1.232 18 M CA -0.561 54.628 55.300 -0.186 0.000 0.877 18 M CB 2.279 34.733 32.600 -0.244 0.000 1.726 18 M HN 0.626 nan 8.290 nan 0.000 0.463 19 K N 2.932 123.214 120.400 -0.197 0.000 2.507 19 K HA 0.730 5.051 4.320 0.001 0.000 0.252 19 K C -1.405 175.093 176.600 -0.170 0.000 0.943 19 K CA -0.443 55.732 56.287 -0.187 0.000 0.808 19 K CB 1.881 34.316 32.500 -0.108 0.000 1.142 19 K HN 0.783 nan 8.250 nan 0.000 0.426 20 I N 0.062 120.480 120.570 -0.253 0.000 2.910 20 I HA 0.703 4.873 4.170 0.001 0.000 0.310 20 I C -0.593 175.513 176.117 -0.020 0.000 1.043 20 I CA -0.658 60.518 61.300 -0.207 0.000 1.053 20 I CB 2.158 39.908 38.000 -0.415 0.000 1.242 20 I HN 0.677 nan 8.210 nan 0.000 0.452 21 S N 2.276 118.055 115.700 0.132 0.000 2.625 21 S HA 0.818 5.289 4.470 0.001 0.000 0.271 21 S C -0.762 173.993 174.600 0.258 0.000 1.161 21 S CA -0.563 57.761 58.200 0.207 0.000 0.820 21 S CB 1.341 64.502 63.200 -0.066 0.000 1.137 21 S HN 1.354 nan 8.310 nan 0.000 0.470 22 c N -0.080 118.574 118.600 0.091 0.000 2.985 22 c HA 0.905 5.475 4.570 0.001 0.000 0.314 22 c C -0.490 173.526 174.090 -0.123 0.000 1.215 22 c CA -0.689 55.638 56.329 -0.003 0.000 1.414 22 c CB 0.627 43.111 42.510 -0.042 0.000 1.842 22 c HN 1.132 nan 8.230 nan 0.000 0.477 23 V N 3.115 122.965 119.914 -0.108 0.000 2.513 23 V HA 0.838 4.958 4.120 0.001 0.000 0.299 23 V C -0.599 175.440 176.094 -0.092 0.000 1.035 23 V CA -0.159 62.045 62.300 -0.160 0.000 0.889 23 V CB 1.815 33.552 31.823 -0.144 0.000 0.988 23 V HN 0.964 nan 8.190 nan 0.000 0.440 24 V N 6.284 126.145 119.914 -0.089 0.000 2.540 24 V HA 0.765 4.885 4.120 0.001 0.000 0.302 24 V C -0.088 175.988 176.094 -0.030 0.000 1.035 24 V CA -0.144 62.151 62.300 -0.007 0.000 0.873 24 V CB 2.015 33.932 31.823 0.158 0.000 0.992 24 V HN 1.089 nan 8.190 nan 0.000 0.428 25 S N 1.979 117.647 115.700 -0.054 0.000 2.599 25 S HA 0.893 5.364 4.470 0.001 0.000 0.287 25 S C 0.512 175.057 174.600 -0.091 0.000 1.105 25 S CA 0.079 58.247 58.200 -0.054 0.000 0.899 25 S CB 2.043 65.214 63.200 -0.049 0.000 1.100 25 S HN 2.130 nan 8.310 nan 0.000 0.482 26 G N -0.259 108.493 108.800 -0.080 0.000 2.213 26 G HA2 -0.082 3.878 3.960 0.001 0.000 0.226 26 G HA3 -0.082 3.878 3.960 0.001 0.000 0.226 26 G C -0.414 174.406 174.900 -0.134 0.000 0.992 26 G CA 0.302 45.336 45.100 -0.111 0.000 0.632 26 G HN 1.695 nan 8.290 nan 0.000 0.511 27 L N -3.150 117.999 121.223 -0.123 0.000 2.502 27 L HA 0.903 5.243 4.340 0.001 0.000 0.253 27 L C -0.097 176.803 176.870 0.050 0.000 1.070 27 L CA -0.970 53.818 54.840 -0.086 0.000 0.871 27 L CB 0.474 42.342 42.059 -0.318 0.000 1.487 27 L HN -0.046 nan 8.230 nan 0.000 0.408 28 T N 1.444 116.102 114.554 0.173 0.000 2.776 28 T HA 0.195 4.545 4.350 0.001 0.000 0.292 28 T C 0.768 175.654 174.700 0.310 0.000 0.921 28 T CA 0.161 62.385 62.100 0.206 0.000 1.038 28 T CB -0.459 68.503 68.868 0.156 0.000 0.910 28 T HN 0.554 nan 8.240 nan 0.000 0.536 29 F N 3.863 123.881 119.950 0.115 0.000 2.087 29 F HA -0.256 4.272 4.527 0.001 0.000 0.299 29 F C 2.495 178.392 175.800 0.163 0.000 1.100 29 F CA 2.174 60.247 58.000 0.121 0.000 1.226 29 F CB -0.336 38.690 39.000 0.043 0.000 0.983 29 F HN 0.586 nan 8.300 nan 0.000 0.479 30 S N -0.640 115.210 115.700 0.251 0.000 2.500 30 S HA -0.198 4.272 4.470 0.001 0.000 0.239 30 S C 1.411 175.995 174.600 -0.026 0.000 0.989 30 S CA 1.338 59.611 58.200 0.121 0.000 0.951 30 S CB -1.125 62.188 63.200 0.188 0.000 0.759 30 S HN 0.676 nan 8.310 nan 0.000 0.523 31 N N -0.427 118.222 118.700 -0.086 0.000 2.398 31 N HA 0.136 4.877 4.740 0.001 0.000 0.188 31 N C -1.028 174.047 175.510 -0.725 0.000 1.122 31 N CA 0.211 53.044 53.050 -0.361 0.000 0.866 31 N CB 0.204 38.416 38.487 -0.458 0.000 0.970 31 N HN 0.421 nan 8.380 nan 0.000 0.462 32 Y N -0.291 119.914 120.300 -0.158 0.000 2.409 32 Y HA 0.269 4.820 4.550 0.001 0.000 0.343 32 Y C -0.314 175.539 175.900 -0.078 0.000 0.973 32 Y CA -1.313 56.675 58.100 -0.186 0.000 1.064 32 Y CB 0.623 38.950 38.460 -0.222 0.000 1.207 32 Y HN -0.043 nan 8.280 nan 0.000 0.452 33 W N 4.263 125.517 121.300 -0.077 0.000 2.170 33 W HA 0.278 4.939 4.660 0.001 0.000 0.342 33 W C -0.382 176.055 176.519 -0.136 0.000 1.294 33 W CA -0.919 56.373 57.345 -0.088 0.000 1.246 33 W CB 0.005 29.431 29.460 -0.057 0.000 1.156 33 W HN 0.239 nan 8.180 nan 0.000 0.572 34 M N 2.505 122.156 119.600 0.085 0.000 2.393 34 M HA 0.340 4.821 4.480 0.001 0.000 0.299 34 M C -0.119 176.173 176.300 -0.014 0.000 1.103 34 M CA -0.729 54.537 55.300 -0.057 0.000 0.910 34 M CB 1.920 34.448 32.600 -0.119 0.000 1.659 34 M HN 0.445 nan 8.290 nan 0.000 0.445 35 S N 0.902 116.554 115.700 -0.080 0.000 2.651 35 S HA 0.822 5.292 4.470 0.001 0.000 0.279 35 S C -2.038 172.491 174.600 -0.119 0.000 1.148 35 S CA -0.770 57.451 58.200 0.034 0.000 0.837 35 S CB 1.892 65.292 63.200 0.334 0.000 1.138 35 S HN 0.691 nan 8.310 nan 0.000 0.478 36 W N 0.562 121.910 121.300 0.080 0.000 2.587 36 W HA 0.696 5.356 4.660 0.001 0.000 0.324 36 W C -1.178 175.416 176.519 0.126 0.000 1.040 36 W CA -0.633 56.797 57.345 0.141 0.000 1.222 36 W CB 2.164 31.715 29.460 0.151 0.000 1.381 36 W HN 0.591 nan 8.180 nan 0.000 0.483 37 V N 4.387 124.579 119.914 0.464 0.000 2.531 37 V HA 0.539 4.660 4.120 0.001 0.000 0.301 37 V C -0.110 176.196 176.094 0.352 0.000 1.034 37 V CA -1.297 61.224 62.300 0.369 0.000 0.865 37 V CB 1.508 33.508 31.823 0.294 0.000 0.995 37 V HN 0.589 nan 8.190 nan 0.000 0.424 38 R N 3.458 124.027 120.500 0.115 0.000 2.720 38 R HA 0.800 5.140 4.340 0.001 0.000 0.272 38 R C -0.808 175.520 176.300 0.047 0.000 0.991 38 R CA -0.837 55.173 56.100 -0.151 0.000 1.010 38 R CB 2.074 31.920 30.300 -0.757 0.000 1.141 38 R HN 0.671 nan 8.270 nan 0.000 0.494 39 Q N 1.506 121.331 119.800 0.043 0.000 2.337 39 Q HA 0.376 4.717 4.340 0.001 0.000 0.270 39 Q C -1.589 174.433 176.000 0.038 0.000 1.043 39 Q CA -0.597 55.265 55.803 0.099 0.000 0.794 39 Q CB 2.117 30.994 28.738 0.232 0.000 1.281 39 Q HN 0.909 nan 8.270 nan 0.000 0.446 40 S N 2.004 117.729 115.700 0.041 0.000 2.588 40 S HA 0.557 5.027 4.470 0.001 0.000 0.275 40 S C -2.434 172.193 174.600 0.044 0.000 1.130 40 S CA -1.221 57.004 58.200 0.042 0.000 0.855 40 S CB 1.685 64.911 63.200 0.044 0.000 1.116 40 S HN 0.504 nan 8.310 nan 0.000 0.472 41 P HA -0.104 nan 4.420 nan 0.000 0.216 41 P C 1.274 178.599 177.300 0.041 0.000 1.150 41 P CA 1.177 64.303 63.100 0.042 0.000 0.837 41 P CB 0.049 31.778 31.700 0.049 0.000 0.786 42 E N -0.395 119.832 120.200 0.045 0.000 2.285 42 E HA -0.072 4.279 4.350 0.001 0.000 0.194 42 E C 1.161 177.785 176.600 0.041 0.000 0.997 42 E CA 1.042 57.468 56.400 0.043 0.000 0.845 42 E CB -0.365 29.363 29.700 0.046 0.000 0.782 42 E HN 0.231 nan 8.360 nan 0.000 0.491 43 K N 0.283 120.710 120.400 0.044 0.000 2.438 43 K HA 0.235 4.556 4.320 0.001 0.000 0.206 43 K C 0.946 177.574 176.600 0.048 0.000 1.081 43 K CA 0.490 56.805 56.287 0.047 0.000 1.053 43 K CB 1.465 33.997 32.500 0.053 0.000 0.908 43 K HN 0.207 nan 8.250 nan 0.000 0.556 44 G N 2.100 110.925 108.800 0.042 0.000 2.564 44 G HA2 -0.316 3.645 3.960 0.001 0.000 0.273 44 G HA3 -0.316 3.645 3.960 0.001 0.000 0.273 44 G C -0.335 174.598 174.900 0.055 0.000 1.242 44 G CA -0.315 44.807 45.100 0.037 0.000 0.951 44 G HN 0.168 nan 8.290 nan 0.000 0.564 45 L N 1.153 122.409 121.223 0.056 0.000 2.360 45 L HA 0.517 4.858 4.340 0.001 0.000 0.276 45 L C 0.607 177.557 176.870 0.132 0.000 1.121 45 L CA 0.128 55.028 54.840 0.100 0.000 0.845 45 L CB 1.194 43.302 42.059 0.082 0.000 1.143 45 L HN 0.704 nan 8.230 nan 0.000 0.452 46 E N 3.796 124.096 120.200 0.166 0.000 2.255 46 E HA 0.107 4.458 4.350 0.001 0.000 0.256 46 E C -1.301 175.469 176.600 0.284 0.000 0.887 46 E CA -0.799 55.720 56.400 0.198 0.000 0.782 46 E CB 0.936 30.717 29.700 0.135 0.000 1.214 46 E HN 0.484 nan 8.360 nan 0.000 0.417 47 W N 6.142 127.519 121.300 0.128 0.000 2.322 47 W HA 0.141 4.801 4.660 0.001 0.000 0.328 47 W C 0.489 177.129 176.519 0.203 0.000 1.395 47 W CA 0.335 57.781 57.345 0.169 0.000 1.267 47 W CB 0.997 30.544 29.460 0.144 0.000 1.259 47 W HN 0.417 nan 8.180 nan 0.000 0.560 48 V N 2.771 122.530 119.914 -0.259 0.000 3.359 48 V HA 0.671 4.791 4.120 0.001 0.000 0.245 48 V C 0.388 176.183 176.094 -0.497 0.000 1.247 48 V CA 0.430 62.601 62.300 -0.215 0.000 1.145 48 V CB -0.511 31.443 31.823 0.218 0.000 0.906 48 V HN 0.923 nan 8.190 nan 0.000 0.464 49 A N -0.162 122.221 122.820 -0.728 0.000 2.589 49 A HA 0.813 5.134 4.320 0.001 0.000 0.296 49 A C -1.120 176.226 177.584 -0.397 0.000 1.062 49 A CA -0.284 51.430 52.037 -0.538 0.000 0.686 49 A CB 1.884 20.879 19.000 -0.009 0.000 1.282 49 A HN 0.451 nan 8.150 nan 0.000 0.404 50 E N 0.819 120.882 120.200 -0.229 0.000 2.356 50 E HA 0.740 5.091 4.350 0.001 0.000 0.275 50 E C -1.670 174.948 176.600 0.031 0.000 0.904 50 E CA -0.468 55.991 56.400 0.098 0.000 0.757 50 E CB 2.079 32.059 29.700 0.467 0.000 1.232 50 E HN 0.760 nan 8.360 nan 0.000 0.442 51 I N 1.648 122.248 120.570 0.051 0.000 3.322 51 I HA 0.246 4.416 4.170 0.001 0.000 0.313 51 I C 0.692 176.817 176.117 0.014 0.000 1.129 51 I CA 0.080 61.395 61.300 0.025 0.000 0.963 51 I CB 1.817 39.860 38.000 0.071 0.000 1.273 51 I HN 0.888 nan 8.210 nan 0.000 0.473 52 S N 0.565 116.125 115.700 -0.233 0.000 2.505 52 S HA -0.314 4.157 4.470 0.001 0.000 0.314 52 S C 0.551 175.087 174.600 -0.107 0.000 1.350 52 S CA 2.115 60.236 58.200 -0.132 0.000 1.202 52 S CB -1.480 61.676 63.200 -0.073 0.000 1.415 52 S HN 0.787 nan 8.310 nan 0.000 0.794 53 D N 1.478 121.799 120.400 -0.133 0.000 2.388 53 D HA 0.243 4.883 4.640 0.001 0.000 0.221 53 D C 0.682 176.919 176.300 -0.106 0.000 1.133 53 D CA 0.276 54.224 54.000 -0.086 0.000 0.831 53 D CB -0.372 40.392 40.800 -0.060 0.000 0.962 53 D HN 0.534 nan 8.370 nan 0.000 0.502 54 N N 0.934 119.534 118.700 -0.166 0.000 2.721 54 N HA -0.300 4.440 4.740 0.001 0.000 0.249 54 N C -0.899 174.602 175.510 -0.016 0.000 1.072 54 N CA 0.292 53.271 53.050 -0.119 0.000 0.710 54 N CB -1.896 36.573 38.487 -0.030 0.000 0.993 54 N HN 0.219 nan 8.380 nan 0.000 0.547 55 Y N -3.825 116.468 120.300 -0.012 0.000 3.305 55 Y HA -0.303 4.247 4.550 0.001 0.000 0.212 55 Y C 1.159 177.015 175.900 -0.074 0.000 1.248 55 Y CA 0.538 58.625 58.100 -0.021 0.000 1.359 55 Y CB -2.186 36.280 38.460 0.010 0.000 1.407 55 Y HN 0.493 nan 8.280 nan 0.000 0.572 56 A N 0.703 123.512 122.820 -0.019 0.000 2.540 56 A HA 0.439 4.760 4.320 0.001 0.000 0.239 56 A C 0.916 178.293 177.584 -0.345 0.000 1.061 56 A CA 0.660 52.581 52.037 -0.192 0.000 0.758 56 A CB 0.100 18.979 19.000 -0.202 0.000 0.991 56 A HN 0.649 nan 8.150 nan 0.000 0.502 57 T N -0.129 114.128 114.554 -0.495 0.000 2.912 57 T HA 0.749 5.100 4.350 0.001 0.000 0.288 57 T C -0.857 173.309 174.700 -0.890 0.000 1.030 57 T CA -0.517 61.269 62.100 -0.523 0.000 1.020 57 T CB 1.040 69.769 68.868 -0.231 0.000 1.056 57 T HN 0.476 nan 8.240 nan 0.000 0.480 58 Y N -0.381 119.728 120.300 -0.318 0.000 2.534 58 Y HA 0.653 5.204 4.550 0.001 0.000 0.345 58 Y C -1.150 174.476 175.900 -0.457 0.000 1.031 58 Y CA -1.291 56.734 58.100 -0.125 0.000 1.022 58 Y CB 2.017 40.566 38.460 0.149 0.000 1.292 58 Y HN 0.741 nan 8.280 nan 0.000 0.459 59 Y N 0.078 120.504 120.300 0.211 0.000 2.562 59 Y HA 0.714 5.265 4.550 0.001 0.000 0.345 59 Y C -0.030 175.908 175.900 0.064 0.000 1.045 59 Y CA -1.627 56.462 58.100 -0.019 0.000 1.028 59 Y CB 1.793 40.254 38.460 0.002 0.000 1.297 59 Y HN 0.749 nan 8.280 nan 0.000 0.463 60 A N 1.076 123.950 122.820 0.090 0.000 2.462 60 A HA 0.147 4.467 4.320 0.001 0.000 0.243 60 A C 1.422 179.097 177.584 0.152 0.000 1.076 60 A CA 0.191 52.363 52.037 0.225 0.000 0.773 60 A CB 0.251 19.349 19.000 0.164 0.000 1.010 60 A HN 1.032 nan 8.150 nan 0.000 0.493 61 E N 1.793 122.085 120.200 0.153 0.000 2.130 61 E HA -0.241 4.110 4.350 0.001 0.000 0.196 61 E C 1.791 178.400 176.600 0.015 0.000 0.998 61 E CA 2.149 58.600 56.400 0.085 0.000 0.806 61 E CB -0.134 29.615 29.700 0.082 0.000 0.738 61 E HN 0.821 nan 8.360 nan 0.000 0.459 62 S N -0.370 115.331 115.700 0.002 0.000 2.515 62 S HA -0.081 4.389 4.470 0.001 0.000 0.231 62 S C 1.813 176.311 174.600 -0.170 0.000 0.987 62 S CA 0.755 58.922 58.200 -0.055 0.000 0.936 62 S CB 0.318 63.502 63.200 -0.027 0.000 0.766 62 S HN 0.370 nan 8.310 nan 0.000 0.528 63 V N -2.706 117.069 119.914 -0.232 0.000 3.605 63 V HA 0.377 4.498 4.120 0.001 0.000 0.284 63 V C 0.240 176.110 176.094 -0.373 0.000 1.386 63 V CA -0.706 61.288 62.300 -0.509 0.000 1.053 63 V CB -0.530 30.722 31.823 -0.953 0.000 0.857 63 V HN 0.162 nan 8.190 nan 0.000 0.436 64 K N 1.927 122.202 120.400 -0.208 0.000 2.484 64 K HA 0.322 4.642 4.320 0.001 0.000 0.280 64 K C 1.369 177.831 176.600 -0.229 0.000 1.013 64 K CA 1.025 57.170 56.287 -0.237 0.000 1.029 64 K CB 0.363 32.810 32.500 -0.089 0.000 0.902 64 K HN 0.720 nan 8.250 nan 0.000 0.481 65 G N 2.776 111.410 108.800 -0.277 0.000 2.267 65 G HA2 -0.347 3.614 3.960 0.001 0.000 0.257 65 G HA3 -0.347 3.614 3.960 0.001 0.000 0.257 65 G C 0.917 175.737 174.900 -0.134 0.000 0.998 65 G CA 0.631 45.624 45.100 -0.178 0.000 0.620 65 G HN 0.639 nan 8.290 nan 0.000 0.529 66 K N -1.180 119.132 120.400 -0.148 0.000 2.313 66 K HA 0.345 4.665 4.320 0.001 0.000 0.197 66 K C 0.121 176.849 176.600 0.213 0.000 1.061 66 K CA 0.275 56.548 56.287 -0.023 0.000 0.980 66 K CB 0.429 32.872 32.500 -0.094 0.000 0.888 66 K HN 0.232 nan 8.250 nan 0.000 0.502 67 F N 1.154 121.005 119.950 -0.165 0.000 2.458 67 F HA 0.355 4.883 4.527 0.001 0.000 0.330 67 F C 0.099 175.819 175.800 -0.133 0.000 1.082 67 F CA -1.125 56.809 58.000 -0.111 0.000 0.995 67 F CB 1.931 40.926 39.000 -0.008 0.000 1.170 67 F HN -0.317 nan 8.300 nan 0.000 0.478 68 T N 4.330 118.982 114.554 0.163 0.000 2.890 68 T HA 0.453 4.804 4.350 0.001 0.000 0.295 68 T C -0.528 174.312 174.700 0.233 0.000 0.993 68 T CA -0.369 61.848 62.100 0.196 0.000 0.979 68 T CB 1.387 70.296 68.868 0.068 0.000 0.967 68 T HN 0.487 nan 8.240 nan 0.000 0.441 69 I N 3.704 124.492 120.570 0.363 0.000 2.428 69 I HA 0.675 4.845 4.170 0.001 0.000 0.296 69 I C -0.083 176.167 176.117 0.221 0.000 0.985 69 I CA 0.058 61.526 61.300 0.279 0.000 1.260 69 I CB 0.761 38.911 38.000 0.250 0.000 1.389 69 I HN 0.793 nan 8.210 nan 0.000 0.484 70 S N 6.899 122.756 115.700 0.262 0.000 2.607 70 S HA 0.720 5.190 4.470 0.001 0.000 0.273 70 S C -1.024 173.761 174.600 0.308 0.000 1.148 70 S CA -1.071 57.248 58.200 0.197 0.000 0.833 70 S CB 2.062 65.329 63.200 0.112 0.000 1.130 70 S HN 0.857 nan 8.310 nan 0.000 0.470 71 R N 0.046 120.668 120.500 0.203 0.000 2.725 71 R HA 0.693 5.033 4.340 0.001 0.000 0.277 71 R C -2.142 174.280 176.300 0.204 0.000 0.987 71 R CA -0.671 55.605 56.100 0.293 0.000 0.901 71 R CB 1.642 32.155 30.300 0.355 0.000 1.207 71 R HN 0.573 nan 8.270 nan 0.000 0.463 72 D N 1.558 122.088 120.400 0.217 0.000 2.438 72 D HA 0.160 4.800 4.640 0.001 0.000 0.257 72 D C -0.244 176.100 176.300 0.074 0.000 1.148 72 D CA -0.419 53.659 54.000 0.130 0.000 0.902 72 D CB 1.301 42.200 40.800 0.165 0.000 1.062 72 D HN 0.492 nan 8.370 nan 0.000 0.518 73 D N 0.892 121.416 120.400 0.206 0.000 2.182 73 D HA -0.178 4.462 4.640 0.001 0.000 0.201 73 D C 1.960 178.332 176.300 0.121 0.000 0.986 73 D CA 1.200 55.380 54.000 0.299 0.000 0.847 73 D CB 0.121 41.126 40.800 0.342 0.000 0.942 73 D HN 0.503 nan 8.370 nan 0.000 0.467 74 S N -0.017 115.726 115.700 0.071 0.000 2.423 74 S HA -0.082 4.388 4.470 0.001 0.000 0.231 74 S C 1.525 176.112 174.600 -0.022 0.000 1.014 74 S CA 0.720 58.941 58.200 0.034 0.000 0.965 74 S CB -0.066 63.156 63.200 0.037 0.000 0.785 74 S HN 0.192 nan 8.310 nan 0.000 0.495 75 K N 0.646 121.000 120.400 -0.077 0.000 2.358 75 K HA 0.318 4.638 4.320 0.001 0.000 0.200 75 K C -0.100 176.323 176.600 -0.294 0.000 1.030 75 K CA 0.307 56.513 56.287 -0.135 0.000 1.097 75 K CB 0.401 32.845 32.500 -0.093 0.000 0.862 75 K HN 0.259 nan 8.250 nan 0.000 0.534 76 S N 1.429 116.847 115.700 -0.469 0.000 3.682 76 S HA -0.186 4.284 4.470 0.001 0.000 0.354 76 S C -0.186 173.622 174.600 -1.320 0.000 1.034 76 S CA 0.738 58.347 58.200 -0.986 0.000 1.084 76 S CB -1.056 61.904 63.200 -0.400 0.000 0.903 76 S HN 0.452 nan 8.310 nan 0.000 0.470 77 R N 0.058 119.871 120.500 -1.146 0.000 2.599 77 R HA 0.722 5.062 4.340 0.001 0.000 0.295 77 R C -0.892 175.091 176.300 -0.529 0.000 0.963 77 R CA -0.838 54.817 56.100 -0.741 0.000 0.883 77 R CB 0.838 30.795 30.300 -0.572 0.000 1.171 77 R HN 0.207 nan 8.270 nan 0.000 0.450 78 L N 3.808 124.852 121.223 -0.298 0.000 2.334 78 L HA 0.545 4.885 4.340 0.001 0.000 0.276 78 L C -1.699 175.130 176.870 -0.068 0.000 1.014 78 L CA -0.361 54.498 54.840 0.031 0.000 0.815 78 L CB 1.373 43.505 42.059 0.121 0.000 1.268 78 L HN 0.581 nan 8.230 nan 0.000 0.428 79 Y N 4.183 124.708 120.300 0.376 0.000 2.536 79 Y HA 0.699 5.249 4.550 0.001 0.000 0.347 79 Y C -0.973 175.077 175.900 0.251 0.000 1.000 79 Y CA -0.817 57.449 58.100 0.277 0.000 1.051 79 Y CB 2.036 40.556 38.460 0.101 0.000 1.259 79 Y HN 0.464 nan 8.280 nan 0.000 0.468 80 L N 2.826 124.064 121.223 0.024 0.000 2.406 80 L HA 0.504 4.845 4.340 0.001 0.000 0.270 80 L C -0.941 175.718 176.870 -0.352 0.000 0.982 80 L CA -0.586 54.039 54.840 -0.359 0.000 0.843 80 L CB 1.497 42.851 42.059 -1.175 0.000 1.225 80 L HN 0.678 nan 8.230 nan 0.000 0.412 81 Q N 4.063 123.734 119.800 -0.216 0.000 2.230 81 Q HA 0.871 5.211 4.340 0.001 0.000 0.248 81 Q C -1.734 174.098 176.000 -0.281 0.000 0.915 81 Q CA 0.014 55.691 55.803 -0.210 0.000 0.900 81 Q CB 1.302 29.974 28.738 -0.111 0.000 1.229 81 Q HN 0.708 nan 8.270 nan 0.000 0.439 82 L N 2.075 123.331 121.223 0.056 0.000 2.789 82 L HA 0.506 4.847 4.340 0.001 0.000 0.258 82 L C -1.024 175.885 176.870 0.064 0.000 0.966 82 L CA -0.751 54.140 54.840 0.084 0.000 0.916 82 L CB 2.128 44.231 42.059 0.073 0.000 1.475 82 L HN 0.654 nan 8.230 nan 0.000 0.418 83 R N -0.331 120.216 120.500 0.079 0.000 2.873 83 R HA 0.556 4.897 4.340 0.001 0.000 0.264 83 R C 0.421 176.770 176.300 0.082 0.000 1.026 83 R CA -0.786 55.353 56.100 0.065 0.000 1.002 83 R CB 1.461 31.789 30.300 0.048 0.000 1.174 83 R HN 0.548 nan 8.270 nan 0.000 0.488 84 T N 1.126 115.723 114.554 0.072 0.000 2.737 84 T HA -0.217 4.134 4.350 0.001 0.000 0.269 84 T C 1.393 176.149 174.700 0.095 0.000 1.040 84 T CA 2.041 64.191 62.100 0.084 0.000 1.142 84 T CB -0.176 68.735 68.868 0.072 0.000 0.861 84 T HN 0.748 nan 8.240 nan 0.000 0.456 85 E N 1.050 121.300 120.200 0.083 0.000 2.401 85 E HA -0.160 4.191 4.350 0.001 0.000 0.199 85 E C 0.844 177.515 176.600 0.119 0.000 1.023 85 E CA 1.002 57.453 56.400 0.085 0.000 0.859 85 E CB -0.121 29.615 29.700 0.060 0.000 0.780 85 E HN 0.407 nan 8.360 nan 0.000 0.523 86 D N 1.169 121.664 120.400 0.158 0.000 2.339 86 D HA 0.018 4.658 4.640 0.001 0.000 0.217 86 D C -0.064 176.419 176.300 0.306 0.000 1.050 86 D CA 0.313 54.475 54.000 0.271 0.000 0.856 86 D CB 0.310 41.298 40.800 0.314 0.000 0.922 86 D HN 0.054 nan 8.370 nan 0.000 0.518 87 T N 0.752 115.426 114.554 0.201 0.000 2.916 87 T HA 0.460 4.811 4.350 0.001 0.000 0.303 87 T C 0.626 175.432 174.700 0.176 0.000 1.025 87 T CA 0.169 62.379 62.100 0.184 0.000 1.142 87 T CB 1.363 70.310 68.868 0.132 0.000 0.947 87 T HN 0.248 nan 8.240 nan 0.000 0.544 88 G N 1.853 110.769 108.800 0.193 0.000 2.315 88 G HA2 0.379 4.340 3.960 0.001 0.000 0.294 88 G HA3 0.379 4.340 3.960 0.001 0.000 0.294 88 G C -1.877 173.079 174.900 0.093 0.000 1.300 88 G CA -0.987 44.160 45.100 0.079 0.000 0.843 88 G HN 0.554 nan 8.290 nan 0.000 0.527 89 I N 0.779 121.333 120.570 -0.027 0.000 2.342 89 I HA 0.357 4.528 4.170 0.001 0.000 0.291 89 I C -0.768 175.241 176.117 -0.180 0.000 1.010 89 I CA -0.910 60.339 61.300 -0.085 0.000 1.308 89 I CB 0.537 38.415 38.000 -0.204 0.000 1.400 89 I HN 0.356 nan 8.210 nan 0.000 0.488 90 Y N 6.467 126.705 120.300 -0.102 0.000 2.353 90 Y HA 0.382 4.932 4.550 0.001 0.000 0.340 90 Y C -0.338 175.663 175.900 0.170 0.000 0.972 90 Y CA -0.376 57.782 58.100 0.096 0.000 1.157 90 Y CB 0.890 39.374 38.460 0.040 0.000 1.157 90 Y HN 0.336 nan 8.280 nan 0.000 0.495 91 Y N 1.151 121.762 120.300 0.519 0.000 2.360 91 Y HA 0.389 4.940 4.550 0.001 0.000 0.337 91 Y C 0.122 176.201 175.900 0.298 0.000 1.039 91 Y CA -0.979 57.386 58.100 0.443 0.000 1.109 91 Y CB 1.044 39.824 38.460 0.533 0.000 1.201 91 Y HN 0.498 nan 8.280 nan 0.000 0.458 92 c N 4.575 123.256 118.600 0.134 0.000 2.576 92 c HA 0.271 4.842 4.570 0.001 0.000 0.401 92 c C -0.288 173.793 174.090 -0.014 0.000 1.314 92 c CA -0.402 55.737 56.329 -0.316 0.000 1.855 92 c CB -1.639 40.605 42.510 -0.443 0.000 2.537 92 c HN 0.620 nan 8.230 nan 0.000 0.578 93 F N 5.460 125.218 119.950 -0.321 0.000 2.496 93 F HA 0.584 5.111 4.527 0.001 0.000 0.341 93 F C -0.961 174.665 175.800 -0.289 0.000 1.134 93 F CA -1.242 56.466 58.000 -0.486 0.000 0.968 93 F CB 0.610 39.156 39.000 -0.757 0.000 1.205 93 F HN 0.309 nan 8.300 nan 0.000 0.436 94 L N 8.802 129.682 121.223 -0.572 0.000 2.312 94 L HA 0.414 4.755 4.340 0.001 0.000 0.287 94 L C -2.217 174.135 176.870 -0.863 0.000 1.091 94 L CA -1.740 52.804 54.840 -0.493 0.000 0.846 94 L CB 0.157 42.103 42.059 -0.188 0.000 1.219 94 L HN 0.417 nan 8.230 nan 0.000 0.439 95 P HA 0.168 nan 4.420 nan 0.000 0.271 95 P C -0.291 176.769 177.300 -0.400 0.000 1.220 95 P CA 0.042 62.637 63.100 -0.842 0.000 0.768 95 P CB 0.679 32.217 31.700 -0.270 0.000 0.848 102 Y N -0.289 119.972 120.300 -0.065 0.000 2.406 102 Y HA 0.536 5.087 4.550 0.001 0.000 0.340 102 Y C -0.850 175.068 175.900 0.029 0.000 0.975 102 Y CA -1.006 57.106 58.100 0.021 0.000 1.056 102 Y CB 1.350 39.759 38.460 -0.084 0.000 1.210 102 Y HN -0.269 nan 8.280 nan 0.000 0.448 103 W N 1.151 122.614 121.300 0.271 0.000 2.689 103 W HA 0.709 5.369 4.660 0.001 0.000 0.340 103 W C 0.517 177.150 176.519 0.192 0.000 1.060 103 W CA -0.902 56.577 57.345 0.224 0.000 1.218 103 W CB 1.564 31.053 29.460 0.048 0.000 1.410 103 W HN 0.717 nan 8.180 nan 0.000 0.528 104 G N 0.622 109.693 108.800 0.452 0.000 2.489 104 G HA2 0.115 4.076 3.960 0.001 0.000 0.271 104 G HA3 0.115 4.076 3.960 0.001 0.000 0.271 104 G C 0.353 175.520 174.900 0.445 0.000 1.427 104 G CA -0.214 45.100 45.100 0.357 0.000 1.057 104 G HN 0.448 nan 8.290 nan 0.000 0.532 105 Q N -0.449 119.542 119.800 0.318 0.000 2.384 105 Q HA 0.226 4.566 4.340 0.001 0.000 0.207 105 Q C 1.162 177.294 176.000 0.220 0.000 0.904 105 Q CA 0.707 56.672 55.803 0.269 0.000 0.933 105 Q CB 0.542 29.369 28.738 0.148 0.000 1.077 105 Q HN 1.103 nan 8.270 nan 0.000 0.522 106 G N 1.056 109.937 108.800 0.136 0.000 2.716 106 G HA2 -0.191 3.769 3.960 0.001 0.000 0.686 106 G HA3 -0.191 3.769 3.960 0.001 0.000 0.686 106 G C -0.689 174.177 174.900 -0.055 0.000 1.337 106 G CA 0.022 44.987 45.100 -0.226 0.000 0.829 106 G HN 0.115 nan 8.290 nan 0.000 0.599 107 T N -0.132 114.413 114.554 -0.016 0.000 2.881 107 T HA 0.663 5.013 4.350 0.001 0.000 0.290 107 T C 0.222 174.930 174.700 0.014 0.000 1.000 107 T CA 0.600 62.706 62.100 0.010 0.000 0.978 107 T CB 1.494 70.386 68.868 0.041 0.000 0.997 107 T HN 1.601 nan 8.240 nan 0.000 0.443 108 S N 3.121 118.811 115.700 -0.016 0.000 2.513 108 S HA 0.629 5.099 4.470 0.001 0.000 0.276 108 S C -0.571 174.026 174.600 -0.005 0.000 1.254 108 S CA -0.470 57.731 58.200 0.002 0.000 1.053 108 S CB 0.262 63.440 63.200 -0.037 0.000 0.958 108 S HN 0.585 nan 8.310 nan 0.000 0.491 109 V N 5.221 125.166 119.914 0.052 0.000 2.444 109 V HA 0.435 4.556 4.120 0.001 0.000 0.294 109 V C -0.146 175.976 176.094 0.046 0.000 1.022 109 V CA -0.636 61.661 62.300 -0.005 0.000 0.850 109 V CB 1.951 33.706 31.823 -0.114 0.000 0.992 109 V HN 0.935 nan 8.190 nan 0.000 0.426 110 T N 4.558 119.118 114.554 0.011 0.000 2.779 110 T HA 0.540 4.890 4.350 0.001 0.000 0.280 110 T C -0.368 174.372 174.700 0.067 0.000 0.987 110 T CA -0.358 61.767 62.100 0.043 0.000 0.966 110 T CB 1.541 70.407 68.868 -0.004 0.000 0.933 110 T HN 0.329 nan 8.240 nan 0.000 0.442 111 V N 3.328 123.300 119.914 0.097 0.000 2.328 111 V HA 0.763 4.883 4.120 0.001 0.000 0.278 111 V C 0.044 176.213 176.094 0.125 0.000 1.021 111 V CA -0.438 61.918 62.300 0.094 0.000 0.838 111 V CB 1.118 32.994 31.823 0.087 0.000 0.999 111 V HN 0.916 nan 8.190 nan 0.000 0.447 112 S N 2.648 118.427 115.700 0.132 0.000 2.542 112 S HA 0.350 4.821 4.470 0.001 0.000 0.276 112 S C 0.648 175.312 174.600 0.106 0.000 1.148 112 S CA 0.126 58.422 58.200 0.159 0.000 0.886 112 S CB 2.114 65.507 63.200 0.322 0.000 1.109 112 S HN 0.918 nan 8.310 nan 0.000 0.458 113 S N 2.340 118.073 115.700 0.055 0.000 2.593 113 S HA 0.451 4.922 4.470 0.001 0.000 0.217 113 S C 0.882 175.471 174.600 -0.019 0.000 0.966 113 S CA 0.232 58.444 58.200 0.019 0.000 0.914 113 S CB -0.165 63.036 63.200 0.001 0.000 0.776 113 S HN 1.110 nan 8.310 nan 0.000 0.523 114 A N 2.377 125.156 122.820 -0.068 0.000 2.366 114 A HA 0.492 4.812 4.320 0.001 0.000 0.249 114 A C 0.343 177.892 177.584 -0.059 0.000 1.084 114 A CA -0.732 51.171 52.037 -0.223 0.000 0.794 114 A CB 0.205 18.759 19.000 -0.744 0.000 1.034 114 A HN 0.661 nan 8.150 nan 0.000 0.491 115 K N 0.672 121.035 120.400 -0.061 0.000 2.143 115 K HA 0.463 4.783 4.320 0.001 0.000 0.272 115 K C -0.621 176.114 176.600 0.225 0.000 1.001 115 K CA -0.314 56.018 56.287 0.075 0.000 0.915 115 K CB 0.754 33.276 32.500 0.037 0.000 1.047 115 K HN 0.406 nan 8.250 nan 0.000 0.458 116 T N 2.723 117.432 114.554 0.260 0.000 2.902 116 T HA 0.076 4.427 4.350 0.001 0.000 0.301 116 T C -0.502 174.352 174.700 0.256 0.000 1.012 116 T CA 0.135 62.421 62.100 0.310 0.000 1.151 116 T CB 0.354 69.342 68.868 0.199 0.000 0.946 116 T HN 0.622 nan 8.240 nan 0.000 0.542 117 T N 6.502 121.252 114.554 0.326 0.000 2.921 117 T HA 0.485 4.835 4.350 0.001 0.000 0.297 117 T C -2.574 172.275 174.700 0.247 0.000 1.013 117 T CA -1.244 60.995 62.100 0.232 0.000 0.990 117 T CB 2.079 71.060 68.868 0.188 0.000 1.023 117 T HN 0.326 nan 8.240 nan 0.000 0.447 118 P HA 0.389 nan 4.420 nan 0.000 0.276 118 P C -2.804 174.496 177.300 0.000 0.000 1.244 118 P CA -1.916 61.248 63.100 0.105 0.000 0.801 118 P CB -0.125 31.638 31.700 0.105 0.000 1.006 119 P HA 0.147 nan 4.420 nan 0.000 0.274 119 P C -0.472 176.752 177.300 -0.126 0.000 1.231 119 P CA -0.037 63.002 63.100 -0.102 0.000 0.790 119 P CB 0.451 31.968 31.700 -0.305 0.000 0.951 120 S N 0.726 116.330 115.700 -0.161 0.000 2.442 120 S HA 0.400 4.870 4.470 0.001 0.000 0.297 120 S C -0.171 174.070 174.600 -0.598 0.000 1.131 120 S CA -0.578 57.406 58.200 -0.361 0.000 1.092 120 S CB 0.675 63.667 63.200 -0.346 0.000 0.998 120 S HN 0.179 nan 8.310 nan 0.000 0.478 121 V N 4.816 124.389 119.914 -0.569 0.000 2.409 121 V HA 0.450 4.571 4.120 0.001 0.000 0.291 121 V C -1.385 174.481 176.094 -0.380 0.000 1.020 121 V CA -0.658 61.398 62.300 -0.408 0.000 0.848 121 V CB 0.600 32.286 31.823 -0.230 0.000 0.990 121 V HN 0.771 nan 8.190 nan 0.000 0.430 122 Y N 5.955 126.266 120.300 0.018 0.000 2.393 122 Y HA 0.582 5.133 4.550 0.001 0.000 0.341 122 Y C -2.200 173.727 175.900 0.045 0.000 0.988 122 Y CA -3.270 54.849 58.100 0.033 0.000 1.078 122 Y CB 1.943 40.426 38.460 0.038 0.000 1.203 122 Y HN 0.416 nan 8.280 nan 0.000 0.453 123 P HA 0.241 nan 4.420 nan 0.000 0.275 123 P C -0.941 176.452 177.300 0.155 0.000 1.228 123 P CA -0.173 63.028 63.100 0.169 0.000 0.786 123 P CB 1.394 33.188 31.700 0.157 0.000 0.927 124 L N 2.168 123.474 121.223 0.139 0.000 2.301 124 L HA 0.631 4.971 4.340 0.001 0.000 0.278 124 L C 0.308 177.200 176.870 0.037 0.000 1.022 124 L CA -0.576 54.320 54.840 0.093 0.000 0.854 124 L CB 1.167 43.284 42.059 0.097 0.000 1.226 124 L HN 0.389 nan 8.230 nan 0.000 0.429 125 A N 4.363 127.213 122.820 0.051 0.000 2.374 125 A HA 0.916 5.237 4.320 0.001 0.000 0.317 125 A C -2.558 175.066 177.584 0.066 0.000 1.094 125 A CA -1.552 50.513 52.037 0.047 0.000 0.765 125 A CB 0.969 20.080 19.000 0.184 0.000 1.268 125 A HN 0.411 nan 8.150 nan 0.000 0.438 126 P HA 0.269 nan 4.420 nan 0.000 0.265 126 P C 0.765 178.125 177.300 0.100 0.000 1.193 126 P CA 0.437 63.585 63.100 0.081 0.000 0.765 126 P CB 0.553 32.318 31.700 0.108 0.000 0.823 137 M N 2.318 121.925 119.600 0.011 0.000 2.578 137 M HA 0.690 5.171 4.480 0.001 0.000 0.321 137 M C -0.577 175.725 176.300 0.004 0.000 1.182 137 M CA -0.816 54.484 55.300 -0.000 0.000 0.965 137 M CB 1.387 33.976 32.600 -0.019 0.000 1.694 137 M HN 0.175 nan 8.290 nan 0.000 0.461 138 V N 1.326 121.230 119.914 -0.015 0.000 2.709 138 V HA 0.652 4.773 4.120 0.001 0.000 0.308 138 V C -0.894 175.120 176.094 -0.133 0.000 1.062 138 V CA -0.165 62.114 62.300 -0.036 0.000 0.901 138 V CB 2.286 34.131 31.823 0.037 0.000 1.003 138 V HN 0.934 nan 8.190 nan 0.000 0.425 139 T N 8.237 122.708 114.554 -0.138 0.000 2.771 139 T HA 0.660 5.011 4.350 0.001 0.000 0.281 139 T C -0.328 174.226 174.700 -0.242 0.000 0.982 139 T CA -0.135 61.859 62.100 -0.177 0.000 0.978 139 T CB 0.858 69.674 68.868 -0.087 0.000 0.930 139 T HN 0.558 nan 8.240 nan 0.000 0.447 140 L N 1.693 122.708 121.223 -0.348 0.000 2.235 140 L HA 1.002 5.342 4.340 0.001 0.000 0.260 140 L C 0.621 177.361 176.870 -0.216 0.000 1.025 140 L CA -1.074 53.549 54.840 -0.362 0.000 0.836 140 L CB 2.028 43.730 42.059 -0.596 0.000 1.395 140 L HN 0.805 nan 8.230 nan 0.000 0.443 141 G N -1.038 107.765 108.800 0.005 0.000 2.506 141 G HA2 0.508 4.469 3.960 0.001 0.000 0.292 141 G HA3 0.508 4.469 3.960 0.001 0.000 0.292 141 G C -2.314 172.858 174.900 0.453 0.000 1.425 141 G CA -0.360 44.911 45.100 0.285 0.000 0.788 141 G HN 0.579 nan 8.290 nan 0.000 0.490 142 c N -0.350 118.506 118.600 0.427 0.000 2.547 142 c HA 0.755 5.325 4.570 0.001 0.000 0.313 142 c C -0.540 173.652 174.090 0.170 0.000 1.191 142 c CA -0.583 55.864 56.329 0.197 0.000 1.474 142 c CB 0.938 43.425 42.510 -0.039 0.000 2.081 142 c HN 0.807 nan 8.230 nan 0.000 0.476 143 L N 4.315 125.630 121.223 0.152 0.000 2.305 143 L HA 0.770 5.110 4.340 0.001 0.000 0.284 143 L C -0.773 176.158 176.870 0.101 0.000 1.013 143 L CA 0.098 55.038 54.840 0.167 0.000 0.819 143 L CB 1.320 43.517 42.059 0.231 0.000 1.227 143 L HN 0.503 nan 8.230 nan 0.000 0.417 144 V N 5.496 125.467 119.914 0.095 0.000 2.350 144 V HA 0.543 4.663 4.120 0.001 0.000 0.285 144 V C -0.156 176.049 176.094 0.186 0.000 1.014 144 V CA -0.650 61.673 62.300 0.038 0.000 0.831 144 V CB 1.130 32.938 31.823 -0.026 0.000 1.000 144 V HN 0.786 nan 8.190 nan 0.000 0.433 145 K N 2.753 123.231 120.400 0.130 0.000 2.426 145 K HA 0.689 5.009 4.320 0.001 0.000 0.251 145 K C 0.681 177.387 176.600 0.176 0.000 0.941 145 K CA 0.135 56.533 56.287 0.185 0.000 0.808 145 K CB 1.944 34.577 32.500 0.221 0.000 1.265 145 K HN 0.866 nan 8.250 nan 0.000 0.432 146 G N 1.930 110.810 108.800 0.134 0.000 2.147 146 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 146 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 146 G C -0.710 174.272 174.900 0.135 0.000 1.005 146 G CA 0.936 46.096 45.100 0.099 0.000 0.713 146 G HN 0.605 nan 8.290 nan 0.000 0.515 147 Y N -1.815 118.523 120.300 0.063 0.000 2.567 147 Y HA 0.882 5.433 4.550 0.001 0.000 0.333 147 Y C -0.484 175.591 175.900 0.292 0.000 1.106 147 Y CA -3.115 55.007 58.100 0.037 0.000 1.157 147 Y CB 1.437 39.729 38.460 -0.280 0.000 1.277 147 Y HN 0.458 nan 8.280 nan 0.000 0.490 148 F N 2.861 122.971 119.950 0.268 0.000 2.672 148 F HA 0.587 5.115 4.527 0.001 0.000 0.311 148 F C -3.029 173.030 175.800 0.430 0.000 1.113 148 F CA -2.102 56.095 58.000 0.327 0.000 0.996 148 F CB 2.233 41.339 39.000 0.177 0.000 1.286 148 F HN 0.466 nan 8.300 nan 0.000 0.441 149 P HA 0.200 nan 4.420 nan 0.000 0.284 149 P C -0.873 176.329 177.300 -0.164 0.000 1.292 149 P CA -0.239 62.322 63.100 -0.900 0.000 0.800 149 P CB 0.981 32.191 31.700 -0.817 0.000 1.188 150 E N 0.497 120.429 120.200 -0.446 0.000 2.422 150 E HA 0.114 4.465 4.350 0.001 0.000 0.260 150 E C -1.754 174.767 176.600 -0.132 0.000 1.108 150 E CA -0.724 55.504 56.400 -0.287 0.000 0.943 150 E CB -0.355 29.037 29.700 -0.512 0.000 0.961 150 E HN 0.426 nan 8.360 nan 0.000 0.443 151 P HA 0.244 nan 4.420 nan 0.000 0.285 151 P C -0.719 176.581 177.300 -0.000 0.000 1.285 151 P CA -0.526 62.547 63.100 -0.045 0.000 0.854 151 P CB 1.217 32.884 31.700 -0.055 0.000 1.180 152 V N -2.984 116.874 119.914 -0.095 0.000 2.960 152 V HA 0.901 5.022 4.120 0.001 0.000 0.315 152 V C -0.419 175.603 176.094 -0.121 0.000 1.087 152 V CA -0.749 61.447 62.300 -0.173 0.000 0.982 152 V CB 1.404 32.941 31.823 -0.476 0.000 1.039 152 V HN 0.795 nan 8.190 nan 0.000 0.437 153 T N 0.106 114.590 114.554 -0.116 0.000 2.824 153 T HA 0.778 5.129 4.350 0.001 0.000 0.282 153 T C -0.804 173.822 174.700 -0.124 0.000 0.993 153 T CA -0.611 61.434 62.100 -0.092 0.000 0.967 153 T CB 1.341 70.171 68.868 -0.064 0.000 0.960 153 T HN 0.957 nan 8.240 nan 0.000 0.441 154 V N 4.151 123.994 119.914 -0.118 0.000 2.459 154 V HA 0.766 4.886 4.120 0.001 0.000 0.295 154 V C 0.584 176.576 176.094 -0.170 0.000 1.029 154 V CA -0.590 61.597 62.300 -0.188 0.000 0.874 154 V CB 1.573 33.293 31.823 -0.171 0.000 0.985 154 V HN 1.262 nan 8.190 nan 0.000 0.438 155 T N 0.310 114.713 114.554 -0.252 0.000 2.916 155 T HA 0.718 5.068 4.350 0.001 0.000 0.292 155 T C -1.362 173.133 174.700 -0.342 0.000 1.064 155 T CA -0.744 61.260 62.100 -0.160 0.000 1.011 155 T CB 1.804 70.630 68.868 -0.071 0.000 1.152 155 T HN 0.447 nan 8.240 nan 0.000 0.510 156 W N 0.893 122.177 121.300 -0.027 0.000 2.532 156 W HA 0.537 5.198 4.660 0.001 0.000 0.321 156 W C -0.117 176.393 176.519 -0.015 0.000 1.037 156 W CA -0.413 56.917 57.345 -0.025 0.000 1.220 156 W CB 0.953 30.391 29.460 -0.037 0.000 1.361 156 W HN 0.789 nan 8.180 nan 0.000 0.468 157 N N 2.141 120.961 118.700 0.200 0.000 2.688 157 N HA -0.235 4.506 4.740 0.001 0.000 0.258 157 N C 0.175 175.728 175.510 0.073 0.000 1.016 157 N CA 1.580 54.704 53.050 0.124 0.000 0.747 157 N CB -1.612 36.959 38.487 0.139 0.000 0.895 157 N HN 0.542 nan 8.380 nan 0.000 0.543 158 S N -2.443 113.276 115.700 0.031 0.000 3.477 158 S HA -0.166 4.304 4.470 0.001 0.000 0.357 158 S C 1.469 176.081 174.600 0.021 0.000 1.083 158 S CA 1.946 60.152 58.200 0.009 0.000 1.042 158 S CB -1.510 61.695 63.200 0.009 0.000 0.911 158 S HN 1.596 nan 8.310 nan 0.000 0.490 159 G N -0.956 107.869 108.800 0.042 0.000 2.213 159 G HA2 -0.341 3.619 3.960 0.001 0.000 0.236 159 G HA3 -0.341 3.619 3.960 0.001 0.000 0.236 159 G C 0.915 175.848 174.900 0.054 0.000 0.991 159 G CA 0.640 45.767 45.100 0.046 0.000 0.629 159 G HN 0.934 nan 8.290 nan 0.000 0.517 160 S N -0.115 115.620 115.700 0.058 0.000 2.356 160 S HA 0.080 4.550 4.470 0.001 0.000 0.223 160 S C 1.270 175.902 174.600 0.054 0.000 1.032 160 S CA 0.805 59.035 58.200 0.050 0.000 1.005 160 S CB -0.046 63.184 63.200 0.050 0.000 0.867 160 S HN 0.459 nan 8.310 nan 0.000 0.449 161 L N 3.049 124.324 121.223 0.086 0.000 2.401 161 L HA 0.138 4.479 4.340 0.001 0.000 0.283 161 L C 0.639 177.550 176.870 0.067 0.000 1.151 161 L CA -0.383 54.498 54.840 0.068 0.000 0.942 161 L CB 0.218 42.341 42.059 0.107 0.000 1.283 161 L HN 0.319 nan 8.230 nan 0.000 0.442 162 S N -0.377 115.335 115.700 0.020 0.000 2.545 162 S HA 0.060 4.531 4.470 0.001 0.000 0.232 162 S C 0.892 175.470 174.600 -0.037 0.000 1.070 162 S CA -0.260 57.947 58.200 0.013 0.000 0.923 162 S CB 0.368 63.576 63.200 0.014 0.000 0.806 162 S HN 0.474 nan 8.310 nan 0.000 0.506 163 S N 0.785 116.452 115.700 -0.056 0.000 2.580 163 S HA 0.493 4.964 4.470 0.001 0.000 0.274 163 S C 1.127 175.638 174.600 -0.148 0.000 1.329 163 S CA 0.448 58.597 58.200 -0.085 0.000 1.036 163 S CB 0.321 63.483 63.200 -0.063 0.000 0.919 163 S HN 1.218 nan 8.310 nan 0.000 0.515 164 G N 2.110 110.800 108.800 -0.184 0.000 2.176 164 G HA2 -0.188 3.772 3.960 0.001 0.000 0.252 164 G HA3 -0.188 3.772 3.960 0.001 0.000 0.252 164 G C -0.171 174.482 174.900 -0.412 0.000 1.024 164 G CA 0.227 45.161 45.100 -0.277 0.000 0.755 164 G HN 0.881 nan 8.290 nan 0.000 0.507 165 V N 2.224 121.915 119.914 -0.371 0.000 2.417 165 V HA 0.554 4.674 4.120 0.001 0.000 0.291 165 V C -0.131 175.757 176.094 -0.344 0.000 1.024 165 V CA -1.109 60.990 62.300 -0.336 0.000 0.861 165 V CB 1.556 33.308 31.823 -0.118 0.000 0.985 165 V HN 0.367 nan 8.190 nan 0.000 0.436 166 H N 2.152 121.136 119.070 -0.143 0.000 2.466 166 H HA 0.520 5.077 4.556 0.001 0.000 0.338 166 H C -0.346 174.800 175.328 -0.302 0.000 1.091 166 H CA -0.513 55.358 56.048 -0.294 0.000 1.207 166 H CB 2.028 31.477 29.762 -0.521 0.000 1.466 166 H HN 0.506 nan 8.280 nan 0.000 0.493 167 T N 4.431 118.894 114.554 -0.152 0.000 2.779 167 T HA 0.319 4.669 4.350 0.001 0.000 0.280 167 T C 0.085 174.666 174.700 -0.198 0.000 0.987 167 T CA -0.572 61.482 62.100 -0.077 0.000 0.966 167 T CB 0.208 69.102 68.868 0.044 0.000 0.933 167 T HN 0.199 nan 8.240 nan 0.000 0.442 168 F N 3.836 123.853 119.950 0.111 0.000 2.396 168 F HA 0.372 4.899 4.527 0.001 0.000 0.343 168 F C -1.702 174.146 175.800 0.079 0.000 1.104 168 F CA -2.428 55.622 58.000 0.082 0.000 1.161 168 F CB 0.116 39.163 39.000 0.079 0.000 1.146 168 F HN 0.327 nan 8.300 nan 0.000 0.522 169 P HA 0.026 nan 4.420 nan 0.000 0.266 169 P C -0.680 176.732 177.300 0.187 0.000 1.186 169 P CA -0.093 63.099 63.100 0.153 0.000 0.767 169 P CB 0.421 32.195 31.700 0.124 0.000 0.820 170 A N 2.698 125.619 122.820 0.168 0.000 2.386 170 A HA 0.404 4.724 4.320 0.001 0.000 0.248 170 A C -0.295 177.444 177.584 0.259 0.000 1.082 170 A CA -0.041 52.131 52.037 0.224 0.000 0.789 170 A CB 0.140 19.243 19.000 0.172 0.000 1.025 170 A HN 0.372 nan 8.150 nan 0.000 0.490 171 V N 2.751 122.823 119.914 0.264 0.000 2.588 171 V HA 0.347 4.468 4.120 0.001 0.000 0.304 171 V C -0.485 175.648 176.094 0.064 0.000 1.042 171 V CA -0.553 61.850 62.300 0.172 0.000 0.877 171 V CB 1.430 33.308 31.823 0.091 0.000 0.996 171 V HN 0.843 nan 8.190 nan 0.000 0.425 172 L N 4.335 125.502 121.223 -0.094 0.000 2.305 172 L HA 0.603 4.943 4.340 0.001 0.000 0.281 172 L C -0.234 176.505 176.870 -0.218 0.000 1.085 172 L CA 0.745 55.327 54.840 -0.430 0.000 0.813 172 L CB 1.104 42.853 42.059 -0.516 0.000 1.157 172 L HN 0.859 nan 8.230 nan 0.000 0.436 173 Q N 2.954 122.621 119.800 -0.221 0.000 2.284 173 Q HA 0.351 4.691 4.340 0.001 0.000 0.269 173 Q C -0.474 175.441 176.000 -0.140 0.000 1.026 173 Q CA -0.317 55.405 55.803 -0.135 0.000 0.831 173 Q CB 1.690 30.378 28.738 -0.082 0.000 1.322 173 Q HN 0.778 nan 8.270 nan 0.000 0.419 174 S N 3.524 119.153 115.700 -0.119 0.000 3.614 174 S HA -0.175 4.296 4.470 0.001 0.000 0.360 174 S C -0.067 174.441 174.600 -0.154 0.000 1.023 174 S CA 1.103 59.236 58.200 -0.112 0.000 1.114 174 S CB -1.105 62.047 63.200 -0.080 0.000 0.907 174 S HN 1.012 nan 8.310 nan 0.000 0.470 175 D N -1.033 119.243 120.400 -0.206 0.000 2.983 175 D HA -0.199 4.441 4.640 0.001 0.000 0.225 175 D C -0.195 175.945 176.300 -0.266 0.000 1.174 175 D CA 1.638 55.455 54.000 -0.304 0.000 0.831 175 D CB -0.905 39.671 40.800 -0.373 0.000 1.104 175 D HN 0.686 nan 8.370 nan 0.000 0.421 176 L N -0.450 120.645 121.223 -0.213 0.000 2.388 176 L HA 0.468 4.808 4.340 0.001 0.000 0.264 176 L C -0.081 176.597 176.870 -0.320 0.000 0.998 176 L CA -1.034 53.720 54.840 -0.143 0.000 0.817 176 L CB 1.563 43.583 42.059 -0.065 0.000 1.338 176 L HN -0.223 nan 8.230 nan 0.000 0.414 177 Y N -0.098 119.993 120.300 -0.348 0.000 2.376 177 Y HA 0.516 5.066 4.550 0.001 0.000 0.325 177 Y C 0.312 175.979 175.900 -0.389 0.000 1.199 177 Y CA -0.300 57.495 58.100 -0.510 0.000 1.206 177 Y CB 2.018 39.844 38.460 -1.056 0.000 1.229 177 Y HN 0.384 nan 8.280 nan 0.000 0.480 178 T N 4.702 119.280 114.554 0.040 0.000 2.861 178 T HA 0.653 5.003 4.350 0.001 0.000 0.287 178 T C -1.218 173.621 174.700 0.232 0.000 1.003 178 T CA -0.684 61.506 62.100 0.150 0.000 0.977 178 T CB 0.981 69.911 68.868 0.102 0.000 0.996 178 T HN 0.468 nan 8.240 nan 0.000 0.448 179 L N 0.269 121.670 121.223 0.296 0.000 2.322 179 L HA 1.044 5.384 4.340 0.001 0.000 0.252 179 L C -0.519 176.483 176.870 0.219 0.000 1.055 179 L CA -0.968 54.025 54.840 0.254 0.000 0.849 179 L CB 1.619 43.840 42.059 0.270 0.000 1.446 179 L HN 0.672 nan 8.230 nan 0.000 0.416 180 S N -0.762 115.096 115.700 0.264 0.000 2.588 180 S HA 0.885 5.356 4.470 0.001 0.000 0.275 180 S C -0.833 174.040 174.600 0.455 0.000 1.130 180 S CA -0.395 57.977 58.200 0.287 0.000 0.855 180 S CB 1.381 64.693 63.200 0.186 0.000 1.116 180 S HN 1.128 nan 8.310 nan 0.000 0.472 181 S N 0.756 116.713 115.700 0.427 0.000 2.547 181 S HA 0.763 5.234 4.470 0.001 0.000 0.281 181 S C -0.768 174.144 174.600 0.521 0.000 1.118 181 S CA -0.375 58.113 58.200 0.481 0.000 0.947 181 S CB 1.399 64.867 63.200 0.447 0.000 1.053 181 S HN 1.418 nan 8.310 nan 0.000 0.482 182 S N 2.953 118.884 115.700 0.384 0.000 2.537 182 S HA 0.835 5.305 4.470 0.001 0.000 0.301 182 S C -0.860 173.597 174.600 -0.239 0.000 1.092 182 S CA -0.635 57.650 58.200 0.141 0.000 1.048 182 S CB 1.558 64.919 63.200 0.268 0.000 1.053 182 S HN 0.984 nan 8.310 nan 0.000 0.501 183 V N 2.500 122.077 119.914 -0.563 0.000 2.686 183 V HA 0.709 4.830 4.120 0.001 0.000 0.306 183 V C -0.977 174.808 176.094 -0.516 0.000 1.065 183 V CA -0.110 61.725 62.300 -0.776 0.000 0.894 183 V CB 2.204 33.114 31.823 -1.522 0.000 1.004 183 V HN 1.125 nan 8.190 nan 0.000 0.424 184 T N 6.355 120.680 114.554 -0.382 0.000 2.792 184 T HA 0.697 5.047 4.350 0.001 0.000 0.280 184 T C -0.533 174.038 174.700 -0.215 0.000 0.990 184 T CA -0.292 61.655 62.100 -0.256 0.000 0.960 184 T CB 1.317 70.079 68.868 -0.177 0.000 0.939 184 T HN 1.087 nan 8.240 nan 0.000 0.439 185 V N 1.585 121.395 119.914 -0.172 0.000 3.102 185 V HA 0.819 4.940 4.120 0.001 0.000 0.312 185 V C -3.087 172.983 176.094 -0.040 0.000 1.135 185 V CA -3.444 58.793 62.300 -0.105 0.000 1.022 185 V CB 1.687 33.453 31.823 -0.094 0.000 1.056 185 V HN 0.463 nan 8.190 nan 0.000 0.436 186 P HA 0.260 nan 4.420 nan 0.000 0.268 186 P C 0.749 178.084 177.300 0.058 0.000 1.204 186 P CA 0.264 63.374 63.100 0.017 0.000 0.768 186 P CB 0.948 32.657 31.700 0.015 0.000 0.842 187 S N 1.525 117.264 115.700 0.065 0.000 2.440 187 S HA -0.150 4.321 4.470 0.001 0.000 0.238 187 S C 1.855 176.508 174.600 0.089 0.000 1.010 187 S CA 1.732 59.994 58.200 0.103 0.000 0.972 187 S CB -0.746 62.502 63.200 0.080 0.000 0.774 187 S HN 0.677 nan 8.310 nan 0.000 0.501 188 S N 1.398 117.132 115.700 0.057 0.000 2.419 188 S HA -0.138 4.332 4.470 0.001 0.000 0.233 188 S C 1.885 176.516 174.600 0.052 0.000 1.016 188 S CA 1.543 59.768 58.200 0.041 0.000 0.974 188 S CB -0.948 62.268 63.200 0.027 0.000 0.786 188 S HN 0.710 nan 8.310 nan 0.000 0.492 189 T N -4.427 110.177 114.554 0.084 0.000 3.065 189 T HA 0.227 4.577 4.350 0.001 0.000 0.252 189 T C -0.184 174.628 174.700 0.186 0.000 1.099 189 T CA -0.434 61.728 62.100 0.103 0.000 1.063 189 T CB -0.338 68.583 68.868 0.088 0.000 0.948 189 T HN 0.610 nan 8.240 nan 0.000 0.506 190 W N 2.064 123.361 121.300 -0.006 0.000 3.129 190 W HA 0.524 5.184 4.660 0.001 0.000 0.333 190 W C -2.633 173.887 176.519 0.002 0.000 1.141 190 W CA -2.268 55.078 57.345 0.000 0.000 1.224 190 W CB 2.035 31.492 29.460 -0.005 0.000 1.393 190 W HN -0.235 nan 8.180 nan 0.000 0.499 191 P HA 0.013 nan 4.420 nan 0.000 0.255 191 P C 0.866 177.904 177.300 -0.436 0.000 1.301 191 P CA 0.679 63.042 63.100 -1.228 0.000 0.817 191 P CB 0.341 31.287 31.700 -1.257 0.000 1.259 192 S N 0.091 115.669 115.700 -0.203 0.000 2.351 192 S HA -0.139 4.331 4.470 0.001 0.000 0.220 192 S C 0.942 175.524 174.600 -0.030 0.000 1.035 192 S CA 1.180 59.327 58.200 -0.088 0.000 1.031 192 S CB -0.522 62.657 63.200 -0.035 0.000 0.928 192 S HN 0.391 nan 8.310 nan 0.000 0.433 193 E N 1.151 121.372 120.200 0.034 0.000 2.250 193 E HA 0.400 4.750 4.350 0.001 0.000 0.265 193 E C -0.264 176.425 176.600 0.149 0.000 1.033 193 E CA -0.522 55.924 56.400 0.077 0.000 0.888 193 E CB 0.834 30.589 29.700 0.091 0.000 1.151 193 E HN 0.358 nan 8.360 nan 0.000 0.412 194 T N -1.820 112.823 114.554 0.147 0.000 2.889 194 T HA 0.441 4.791 4.350 0.001 0.000 0.291 194 T C -0.179 174.669 174.700 0.246 0.000 0.995 194 T CA -0.760 61.462 62.100 0.202 0.000 1.092 194 T CB 0.785 69.735 68.868 0.136 0.000 0.954 194 T HN 0.130 nan 8.240 nan 0.000 0.506 195 V N 3.037 123.141 119.914 0.317 0.000 2.525 195 V HA 0.578 4.699 4.120 0.001 0.000 0.299 195 V C -0.248 176.028 176.094 0.303 0.000 1.034 195 V CA -0.672 61.789 62.300 0.269 0.000 0.863 195 V CB 2.026 33.925 31.823 0.126 0.000 0.999 195 V HN 1.187 nan 8.190 nan 0.000 0.423 196 T N 3.572 118.307 114.554 0.303 0.000 2.928 196 T HA 0.369 4.719 4.350 0.001 0.000 0.296 196 T C -0.252 174.447 174.700 -0.002 0.000 1.000 196 T CA -0.457 61.738 62.100 0.157 0.000 0.989 196 T CB 1.212 70.132 68.868 0.086 0.000 1.005 196 T HN 0.958 nan 8.240 nan 0.000 0.442 197 c N 3.104 121.497 118.600 -0.345 0.000 2.405 197 c HA 0.779 5.349 4.570 0.001 0.000 0.365 197 c C -0.076 173.750 174.090 -0.440 0.000 1.233 197 c CA -1.005 54.815 56.329 -0.848 0.000 2.230 197 c CB -0.779 40.876 42.510 -1.424 0.000 2.443 197 c HN 0.915 nan 8.230 nan 0.000 0.556 198 N N 1.281 119.729 118.700 -0.420 0.000 2.399 198 N HA 0.601 5.342 4.740 0.001 0.000 0.280 198 N C -1.398 173.956 175.510 -0.260 0.000 1.008 198 N CA -0.560 52.340 53.050 -0.251 0.000 0.894 198 N CB 1.967 40.352 38.487 -0.171 0.000 1.273 198 N HN 0.619 nan 8.380 nan 0.000 0.486 199 V N 1.251 121.036 119.914 -0.215 0.000 2.378 199 V HA 0.754 4.874 4.120 0.001 0.000 0.288 199 V C -0.294 175.707 176.094 -0.156 0.000 1.016 199 V CA -0.768 61.405 62.300 -0.211 0.000 0.840 199 V CB 1.138 32.818 31.823 -0.238 0.000 0.994 199 V HN 0.823 nan 8.190 nan 0.000 0.431 200 A N 3.469 126.209 122.820 -0.133 0.000 2.317 200 A HA 0.678 4.999 4.320 0.001 0.000 0.327 200 A C -0.467 177.086 177.584 -0.052 0.000 1.178 200 A CA -0.460 51.527 52.037 -0.083 0.000 0.817 200 A CB 0.529 19.486 19.000 -0.072 0.000 1.189 200 A HN 0.982 nan 8.150 nan 0.000 0.489 201 H N 4.512 123.489 119.070 -0.155 0.000 2.791 201 H HA 0.271 4.827 4.556 0.001 0.000 0.272 201 H C -2.126 173.144 175.328 -0.097 0.000 1.188 201 H CA -2.076 53.877 56.048 -0.159 0.000 1.436 201 H CB 1.573 31.236 29.762 -0.166 0.000 1.467 201 H HN 0.404 nan 8.280 nan 0.000 0.500 202 P HA -0.194 nan 4.420 nan 0.000 0.217 202 P C 1.340 178.458 177.300 -0.303 0.000 1.151 202 P CA 1.754 64.727 63.100 -0.210 0.000 0.849 202 P CB 0.179 31.787 31.700 -0.153 0.000 0.787 203 A N -0.168 122.323 122.820 -0.548 0.000 2.015 203 A HA -0.130 4.191 4.320 0.001 0.000 0.219 203 A C 2.151 179.558 177.584 -0.296 0.000 1.163 203 A CA 2.072 53.857 52.037 -0.420 0.000 0.646 203 A CB -1.215 17.525 19.000 -0.433 0.000 0.806 203 A HN 0.376 nan 8.150 nan 0.000 0.448 204 S N -2.347 113.147 115.700 -0.343 0.000 2.540 204 S HA 0.248 4.719 4.470 0.001 0.000 0.218 204 S C 0.600 175.172 174.600 -0.047 0.000 0.977 204 S CA 0.712 58.873 58.200 -0.065 0.000 0.918 204 S CB -0.227 63.063 63.200 0.150 0.000 0.806 204 S HN 0.695 nan 8.310 nan 0.000 0.496 205 S N 1.523 117.167 115.700 -0.092 0.000 3.641 205 S HA -0.130 4.341 4.470 0.001 0.000 0.346 205 S C 0.292 174.875 174.600 -0.029 0.000 1.074 205 S CA 0.964 59.130 58.200 -0.058 0.000 1.026 205 S CB -2.469 60.705 63.200 -0.044 0.000 0.908 205 S HN 1.126 nan 8.310 nan 0.000 0.479 206 T N -1.483 113.063 114.554 -0.014 0.000 2.885 206 T HA 0.752 5.102 4.350 0.001 0.000 0.285 206 T C -0.820 173.869 174.700 -0.019 0.000 1.019 206 T CA -0.919 61.179 62.100 -0.003 0.000 1.010 206 T CB 2.523 71.405 68.868 0.024 0.000 1.022 206 T HN 0.296 nan 8.240 nan 0.000 0.466 207 K N 1.801 122.181 120.400 -0.033 0.000 2.507 207 K HA 0.642 4.963 4.320 0.001 0.000 0.251 207 K C -1.850 174.715 176.600 -0.059 0.000 0.943 207 K CA -0.760 55.496 56.287 -0.053 0.000 0.794 207 K CB 2.029 34.499 32.500 -0.051 0.000 1.188 207 K HN 0.572 nan 8.250 nan 0.000 0.428 208 V N 3.208 123.071 119.914 -0.084 0.000 2.680 208 V HA 0.404 4.525 4.120 0.001 0.000 0.309 208 V C -0.895 175.137 176.094 -0.104 0.000 1.052 208 V CA -0.843 61.406 62.300 -0.086 0.000 0.908 208 V CB 2.042 33.804 31.823 -0.102 0.000 1.001 208 V HN 0.807 nan 8.190 nan 0.000 0.431 209 D N 2.979 123.331 120.400 -0.081 0.000 2.248 209 D HA 0.556 5.197 4.640 0.001 0.000 0.246 209 D C -0.649 175.612 176.300 -0.065 0.000 1.027 209 D CA -0.607 53.343 54.000 -0.084 0.000 0.853 209 D CB 2.442 43.211 40.800 -0.051 0.000 1.243 209 D HN 0.331 nan 8.370 nan 0.000 0.462 210 K N 1.574 121.930 120.400 -0.073 0.000 2.579 210 K HA 0.212 4.533 4.320 0.001 0.000 0.250 210 K C -0.876 175.739 176.600 0.024 0.000 0.952 210 K CA -0.679 55.595 56.287 -0.023 0.000 0.857 210 K CB 1.133 33.613 32.500 -0.034 0.000 1.123 210 K HN 0.175 nan 8.250 nan 0.000 0.433 211 K N 5.094 125.534 120.400 0.067 0.000 2.298 211 K HA 0.243 4.564 4.320 0.001 0.000 0.280 211 K C -0.289 176.417 176.600 0.176 0.000 1.032 211 K CA -0.499 55.865 56.287 0.127 0.000 0.958 211 K CB 0.495 33.067 32.500 0.119 0.000 0.978 211 K HN 0.520 nan 8.250 nan 0.000 0.472 212 I N 6.431 127.150 120.570 0.249 0.000 2.312 212 I HA 0.116 4.286 4.170 0.001 0.000 0.291 212 I C 0.064 176.477 176.117 0.495 0.000 1.031 212 I CA -0.485 60.989 61.300 0.291 0.000 1.293 212 I CB 0.446 38.551 38.000 0.175 0.000 1.403 212 I HN 0.395 nan 8.210 nan 0.000 0.484 213 V N 5.482 125.641 119.914 0.409 0.000 2.769 213 V HA 0.690 4.811 4.120 0.001 0.000 0.312 213 V C -2.613 173.699 176.094 0.363 0.000 1.061 213 V CA -2.429 60.085 62.300 0.357 0.000 0.931 213 V CB 1.549 33.472 31.823 0.166 0.000 1.010 213 V HN 0.470 nan 8.190 nan 0.000 0.433 214 P HA 0.194 nan 4.420 nan 0.000 0.263 214 P C -0.065 177.304 177.300 0.116 0.000 1.175 214 P CA 0.266 63.430 63.100 0.106 0.000 0.761 214 P CB 0.331 31.934 31.700 -0.161 0.000 0.794 215 R N 0.000 120.584 120.500 0.140 0.000 2.786 215 R HA 0.000 4.341 4.340 0.001 0.000 0.208 215 R CA 0.000 56.155 56.100 0.092 0.000 0.921 215 R CB 0.000 30.357 30.300 0.095 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535