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 3mxv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPKF LLVSAGDKVT ITcKASQSVS NDLTWYQQKP GQSPKLLIYY DATA SEQUENCE ASNRYTGVPD RFTGSGYGTD FTFTISTVQA EDLAVYFcQQ DYGSPPTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 0.924 121.506 120.570 0.020 0.000 2.471 2 I HA 0.197 4.362 4.170 -0.007 0.000 0.286 2 I C 0.135 176.260 176.117 0.013 0.000 1.079 2 I CA -0.448 60.866 61.300 0.023 0.000 1.398 2 I CB 0.687 38.708 38.000 0.035 0.000 1.403 2 I HN -0.011 nan 8.210 nan 0.000 0.530 3 V N 7.638 127.564 119.914 0.019 0.000 2.407 3 V HA 0.325 4.440 4.120 -0.007 0.000 0.278 3 V C 0.306 176.413 176.094 0.021 0.000 1.037 3 V CA -0.561 61.753 62.300 0.022 0.000 0.900 3 V CB 1.362 33.202 31.823 0.028 0.000 0.983 3 V HN 0.556 nan 8.190 nan 0.000 0.459 4 M N 3.870 123.481 119.600 0.018 0.000 2.101 4 M HA 0.390 4.866 4.480 -0.007 0.000 0.340 4 M C -0.151 176.173 176.300 0.040 0.000 1.057 4 M CA -0.218 55.089 55.300 0.011 0.000 0.984 4 M CB 1.003 33.582 32.600 -0.035 0.000 1.560 4 M HN 0.523 nan 8.290 nan 0.000 0.435 5 T N 3.728 118.313 114.554 0.052 0.000 2.756 5 T HA 0.435 4.781 4.350 -0.007 0.000 0.290 5 T C 0.080 174.831 174.700 0.084 0.000 0.985 5 T CA -0.509 61.629 62.100 0.065 0.000 0.955 5 T CB 1.178 70.083 68.868 0.062 0.000 0.930 5 T HN 0.486 nan 8.240 nan 0.000 0.451 6 Q N 2.161 122.011 119.800 0.083 0.000 2.256 6 Q HA 0.612 4.948 4.340 -0.007 0.000 0.257 6 Q C -0.220 175.832 176.000 0.086 0.000 0.936 6 Q CA -0.718 55.150 55.803 0.108 0.000 0.903 6 Q CB 1.531 30.329 28.738 0.100 0.000 1.263 6 Q HN 0.792 nan 8.270 nan 0.000 0.440 7 T N -0.586 114.034 114.554 0.110 0.000 2.909 7 T HA 0.612 4.958 4.350 -0.007 0.000 0.299 7 T C -2.702 172.053 174.700 0.091 0.000 1.073 7 T CA -1.858 60.292 62.100 0.084 0.000 0.999 7 T CB 1.859 70.777 68.868 0.083 0.000 1.098 7 T HN 0.292 nan 8.240 nan 0.000 0.477 8 P HA 0.349 nan 4.420 nan 0.000 0.279 8 P C 0.315 177.620 177.300 0.007 0.000 1.282 8 P CA -0.544 62.593 63.100 0.062 0.000 0.788 8 P CB 1.031 32.783 31.700 0.087 0.000 1.139 9 K N -0.649 119.741 120.400 -0.017 0.000 2.116 9 K HA 0.116 4.432 4.320 -0.007 0.000 0.203 9 K C 0.506 176.767 176.600 -0.564 0.000 1.052 9 K CA 1.220 57.348 56.287 -0.264 0.000 0.952 9 K CB -0.311 32.063 32.500 -0.211 0.000 0.729 9 K HN 0.457 nan 8.250 nan 0.000 0.446 10 F N 0.148 120.128 119.950 0.051 0.000 2.588 10 F HA 0.392 4.915 4.527 -0.007 0.000 0.310 10 F C -0.674 175.163 175.800 0.061 0.000 1.082 10 F CA -1.581 56.453 58.000 0.056 0.000 0.929 10 F CB 1.578 40.609 39.000 0.052 0.000 1.254 10 F HN -0.237 nan 8.300 nan 0.000 0.455 11 L N 1.665 123.044 121.223 0.259 0.000 2.445 11 L HA 0.861 5.197 4.340 -0.007 0.000 0.262 11 L C -2.028 174.945 176.870 0.172 0.000 0.974 11 L CA -0.982 53.965 54.840 0.178 0.000 0.822 11 L CB 1.810 43.940 42.059 0.119 0.000 1.339 11 L HN 0.526 nan 8.230 nan 0.000 0.409 12 L N 3.112 124.419 121.223 0.139 0.000 2.325 12 L HA 0.908 5.244 4.340 -0.007 0.000 0.281 12 L C -1.177 175.754 176.870 0.102 0.000 1.004 12 L CA -0.416 54.506 54.840 0.135 0.000 0.823 12 L CB 1.698 43.838 42.059 0.135 0.000 1.236 12 L HN 0.738 nan 8.230 nan 0.000 0.415 13 V N 4.278 124.248 119.914 0.093 0.000 2.888 13 V HA 0.617 4.733 4.120 -0.007 0.000 0.309 13 V C -0.391 175.728 176.094 0.042 0.000 1.114 13 V CA -0.279 62.056 62.300 0.058 0.000 0.940 13 V CB 2.705 34.555 31.823 0.045 0.000 1.021 13 V HN 0.877 nan 8.190 nan 0.000 0.426 14 S N 4.238 119.950 115.700 0.019 0.000 2.565 14 S HA 0.666 5.132 4.470 -0.007 0.000 0.274 14 S C 0.410 175.002 174.600 -0.012 0.000 1.309 14 S CA 0.149 58.347 58.200 -0.005 0.000 1.043 14 S CB 1.384 64.578 63.200 -0.010 0.000 0.939 14 S HN 1.450 nan 8.310 nan 0.000 0.504 15 A N 1.804 124.610 122.820 -0.023 0.000 2.587 15 A HA 0.436 4.752 4.320 -0.007 0.000 0.233 15 A C 1.584 179.150 177.584 -0.030 0.000 1.049 15 A CA 0.498 52.520 52.037 -0.025 0.000 0.754 15 A CB -1.020 17.962 19.000 -0.030 0.000 0.977 15 A HN 1.815 nan 8.150 nan 0.000 0.509 16 G N 1.757 110.534 108.800 -0.038 0.000 2.253 16 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.251 16 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.251 16 G C 0.057 174.928 174.900 -0.049 0.000 0.998 16 G CA 0.537 45.610 45.100 -0.045 0.000 0.621 16 G HN 0.852 nan 8.290 nan 0.000 0.524 17 D N 0.234 120.610 120.400 -0.041 0.000 2.432 17 D HA 0.531 5.167 4.640 -0.007 0.000 0.258 17 D C 0.486 176.752 176.300 -0.058 0.000 1.146 17 D CA -0.250 53.725 54.000 -0.041 0.000 1.015 17 D CB 0.890 41.676 40.800 -0.023 0.000 1.107 17 D HN 0.342 nan 8.370 nan 0.000 0.529 18 K N 0.103 120.467 120.400 -0.059 0.000 2.143 18 K HA 0.454 4.770 4.320 -0.007 0.000 0.272 18 K C -1.243 175.315 176.600 -0.070 0.000 1.001 18 K CA -0.545 55.693 56.287 -0.082 0.000 0.915 18 K CB 0.876 33.327 32.500 -0.081 0.000 1.047 18 K HN 0.062 nan 8.250 nan 0.000 0.458 19 V N 3.188 123.043 119.914 -0.099 0.000 2.448 19 V HA 0.329 4.445 4.120 -0.007 0.000 0.295 19 V C -0.836 175.191 176.094 -0.112 0.000 1.025 19 V CA -0.640 61.612 62.300 -0.081 0.000 0.859 19 V CB 1.991 33.767 31.823 -0.077 0.000 0.988 19 V HN 0.893 nan 8.190 nan 0.000 0.431 20 T N 6.399 120.913 114.554 -0.067 0.000 2.809 20 T HA 0.661 5.007 4.350 -0.007 0.000 0.284 20 T C -0.464 174.227 174.700 -0.015 0.000 0.992 20 T CA -0.179 61.880 62.100 -0.068 0.000 0.957 20 T CB 1.023 69.860 68.868 -0.050 0.000 0.942 20 T HN 0.357 nan 8.240 nan 0.000 0.439 21 I N 3.230 123.792 120.570 -0.014 0.000 2.474 21 I HA 0.513 4.679 4.170 -0.007 0.000 0.294 21 I C 0.518 176.717 176.117 0.135 0.000 1.005 21 I CA -0.809 60.526 61.300 0.057 0.000 1.113 21 I CB 2.140 40.166 38.000 0.044 0.000 1.289 21 I HN 0.643 nan 8.210 nan 0.000 0.436 22 T N 2.109 116.801 114.554 0.230 0.000 2.856 22 T HA 0.542 4.887 4.350 -0.007 0.000 0.283 22 T C -0.853 174.090 174.700 0.405 0.000 1.008 22 T CA -0.719 61.569 62.100 0.313 0.000 0.997 22 T CB 1.630 70.611 68.868 0.188 0.000 0.992 22 T HN 0.680 nan 8.240 nan 0.000 0.454 23 c N 3.561 122.447 118.600 0.478 0.000 2.396 23 c HA 0.787 5.353 4.570 -0.007 0.000 0.321 23 c C -0.600 173.666 174.090 0.294 0.000 1.233 23 c CA -0.644 55.871 56.329 0.310 0.000 1.440 23 c CB 0.341 42.908 42.510 0.096 0.000 2.110 23 c HN 1.175 nan 8.230 nan 0.000 0.473 24 K N 4.414 124.926 120.400 0.186 0.000 2.413 24 K HA 0.742 5.058 4.320 -0.007 0.000 0.257 24 K C -0.373 176.300 176.600 0.121 0.000 0.946 24 K CA -0.196 56.187 56.287 0.160 0.000 0.823 24 K CB 1.541 34.104 32.500 0.106 0.000 1.109 24 K HN 0.881 nan 8.250 nan 0.000 0.427 25 A N 2.055 124.960 122.820 0.142 0.000 2.304 25 A HA 0.238 4.554 4.320 -0.007 0.000 0.301 25 A C 0.977 178.594 177.584 0.055 0.000 1.132 25 A CA -0.202 51.887 52.037 0.086 0.000 0.819 25 A CB 0.830 19.893 19.000 0.105 0.000 1.094 25 A HN 0.931 nan 8.150 nan 0.000 0.492 26 S N 0.684 116.407 115.700 0.039 0.000 2.447 26 S HA -0.037 4.429 4.470 -0.007 0.000 0.233 26 S C 0.666 175.283 174.600 0.028 0.000 1.006 26 S CA 1.148 59.367 58.200 0.033 0.000 0.957 26 S CB -0.453 62.765 63.200 0.030 0.000 0.773 26 S HN 0.962 nan 8.310 nan 0.000 0.507 27 Q N -0.281 119.534 119.800 0.025 0.000 2.626 27 Q HA 0.570 4.906 4.340 -0.007 0.000 0.300 27 Q C -1.007 174.976 176.000 -0.027 0.000 0.988 27 Q CA -0.943 54.866 55.803 0.011 0.000 0.761 27 Q CB 1.000 29.756 28.738 0.031 0.000 1.494 27 Q HN 0.007 nan 8.270 nan 0.000 0.439 28 S N -0.170 115.483 115.700 -0.078 0.000 2.537 28 S HA 0.170 4.636 4.470 -0.007 0.000 0.286 28 S C 0.483 174.826 174.600 -0.429 0.000 1.299 28 S CA 0.149 58.235 58.200 -0.189 0.000 1.067 28 S CB 0.151 63.238 63.200 -0.188 0.000 0.864 28 S HN 0.732 nan 8.310 nan 0.000 0.494 29 V N 2.605 122.282 119.914 -0.395 0.000 3.070 29 V HA 0.415 4.531 4.120 -0.007 0.000 0.345 29 V C 0.678 176.456 176.094 -0.526 0.000 1.403 29 V CA 0.231 62.211 62.300 -0.533 0.000 1.155 29 V CB -1.208 30.520 31.823 -0.159 0.000 1.140 29 V HN 1.038 nan 8.190 nan 0.000 0.505 30 S N 3.171 118.475 115.700 -0.659 0.000 3.938 30 S HA -0.319 4.147 4.470 -0.007 0.000 0.624 30 S C 1.026 175.139 174.600 -0.812 0.000 2.186 30 S CA 2.109 59.837 58.200 -0.787 0.000 4.144 30 S CB -1.334 61.672 63.200 -0.324 0.000 0.230 30 S HN 1.409 nan 8.310 nan 0.000 0.755 31 N N 1.341 119.803 118.700 -0.396 0.000 2.238 31 N HA 0.202 4.938 4.740 -0.007 0.000 0.222 31 N C -0.849 174.719 175.510 0.097 0.000 1.133 31 N CA 0.126 53.172 53.050 -0.007 0.000 0.854 31 N CB -0.264 38.351 38.487 0.214 0.000 1.041 31 N HN 0.457 nan 8.380 nan 0.000 0.510 32 D N 1.430 121.842 120.400 0.020 0.000 2.688 32 D HA 0.143 4.779 4.640 -0.007 0.000 0.228 32 D C -0.637 175.568 176.300 -0.158 0.000 1.116 32 D CA 0.032 54.068 54.000 0.059 0.000 1.023 32 D CB 0.315 41.197 40.800 0.136 0.000 1.100 32 D HN 0.286 nan 8.370 nan 0.000 0.487 33 L N 0.262 121.338 121.223 -0.244 0.000 2.431 33 L HA 0.391 4.727 4.340 -0.007 0.000 0.266 33 L C -0.666 175.979 176.870 -0.375 0.000 0.978 33 L CA -0.172 54.363 54.840 -0.508 0.000 0.822 33 L CB 2.457 43.873 42.059 -1.073 0.000 1.310 33 L HN -0.150 nan 8.230 nan 0.000 0.409 34 T N 2.285 116.549 114.554 -0.483 0.000 2.887 34 T HA 0.531 4.877 4.350 -0.007 0.000 0.288 34 T C -1.555 172.775 174.700 -0.618 0.000 1.021 34 T CA -0.152 61.685 62.100 -0.438 0.000 1.000 34 T CB 1.036 69.620 68.868 -0.475 0.000 1.034 34 T HN 0.458 nan 8.240 nan 0.000 0.467 35 W N 1.804 122.897 121.300 -0.344 0.000 2.587 35 W HA 0.638 5.294 4.660 -0.007 0.000 0.324 35 W C -1.020 175.237 176.519 -0.435 0.000 1.040 35 W CA -0.767 56.407 57.345 -0.286 0.000 1.222 35 W CB 0.998 30.361 29.460 -0.162 0.000 1.381 35 W HN 0.600 nan 8.180 nan 0.000 0.483 36 Y N 0.996 121.418 120.300 0.203 0.000 2.549 36 Y HA 0.426 4.972 4.550 -0.006 0.000 0.339 36 Y C 0.052 175.982 175.900 0.050 0.000 1.053 36 Y CA -1.361 56.812 58.100 0.121 0.000 1.105 36 Y CB 1.794 40.334 38.460 0.133 0.000 1.258 36 Y HN 0.285 nan 8.280 nan 0.000 0.478 37 Q N 2.273 122.121 119.800 0.080 0.000 2.333 37 Q HA 0.344 4.680 4.340 -0.007 0.000 0.267 37 Q C -1.559 174.357 176.000 -0.141 0.000 1.012 37 Q CA -0.856 54.769 55.803 -0.297 0.000 0.824 37 Q CB 1.755 30.300 28.738 -0.322 0.000 1.290 37 Q HN 0.802 nan 8.270 nan 0.000 0.449 38 Q N 3.887 123.576 119.800 -0.186 0.000 2.320 38 Q HA 0.343 4.679 4.340 -0.007 0.000 0.268 38 Q C -1.357 174.584 176.000 -0.098 0.000 1.023 38 Q CA -0.488 55.282 55.803 -0.056 0.000 0.744 38 Q CB 1.314 30.117 28.738 0.108 0.000 1.246 38 Q HN 0.501 nan 8.270 nan 0.000 0.462 39 K N 3.708 124.066 120.400 -0.070 0.000 2.118 39 K HA 0.432 4.748 4.320 -0.007 0.000 0.264 39 K C -2.454 174.136 176.600 -0.017 0.000 1.000 39 K CA -1.955 54.306 56.287 -0.044 0.000 0.929 39 K CB 0.708 33.193 32.500 -0.025 0.000 1.021 39 K HN 0.416 nan 8.250 nan 0.000 0.463 40 P HA -0.083 nan 4.420 nan 0.000 0.262 40 P C 0.475 177.776 177.300 0.001 0.000 1.182 40 P CA 0.911 64.016 63.100 0.009 0.000 0.761 40 P CB 0.302 32.014 31.700 0.019 0.000 0.795 41 G N 1.617 110.416 108.800 -0.002 0.000 2.168 41 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.263 41 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.263 41 G C -0.024 174.865 174.900 -0.018 0.000 0.977 41 G CA -0.089 45.006 45.100 -0.009 0.000 0.659 41 G HN 0.597 nan 8.290 nan 0.000 0.533 42 Q N -0.147 119.640 119.800 -0.022 0.000 2.416 42 Q HA 0.641 4.977 4.340 -0.007 0.000 0.279 42 Q C 0.444 176.416 176.000 -0.046 0.000 1.101 42 Q CA -0.229 55.556 55.803 -0.029 0.000 0.830 42 Q CB 1.836 30.562 28.738 -0.021 0.000 1.402 42 Q HN 0.567 nan 8.270 nan 0.000 0.445 43 S N 0.464 116.131 115.700 -0.056 0.000 2.593 43 S HA 0.405 4.871 4.470 -0.007 0.000 0.269 43 S C -2.391 172.160 174.600 -0.082 0.000 1.334 43 S CA -1.083 57.064 58.200 -0.088 0.000 1.015 43 S CB 0.212 63.358 63.200 -0.090 0.000 0.912 43 S HN 0.255 nan 8.310 nan 0.000 0.541 44 P HA 0.237 nan 4.420 nan 0.000 0.269 44 P C -0.850 176.449 177.300 -0.001 0.000 1.215 44 P CA -0.266 62.781 63.100 -0.089 0.000 0.780 44 P CB 0.331 31.856 31.700 -0.292 0.000 0.898 45 K N 2.561 123.020 120.400 0.098 0.000 2.376 45 K HA 0.362 4.678 4.320 -0.007 0.000 0.257 45 K C -0.916 175.801 176.600 0.196 0.000 0.939 45 K CA -0.999 55.353 56.287 0.108 0.000 0.809 45 K CB 0.766 33.294 32.500 0.047 0.000 1.121 45 K HN 0.247 nan 8.250 nan 0.000 0.425 46 L N 6.007 127.307 121.223 0.128 0.000 2.462 46 L HA 0.085 4.420 4.340 -0.007 0.000 0.272 46 L C -0.037 176.826 176.870 -0.011 0.000 1.166 46 L CA 0.705 55.500 54.840 -0.076 0.000 0.880 46 L CB 0.309 42.123 42.059 -0.409 0.000 1.142 46 L HN 0.870 nan 8.230 nan 0.000 0.473 47 L N 5.122 126.353 121.223 0.013 0.000 2.586 47 L HA 0.322 4.658 4.340 -0.007 0.000 0.204 47 L C -0.154 176.876 176.870 0.267 0.000 1.053 47 L CA -0.085 54.844 54.840 0.149 0.000 0.856 47 L CB 0.261 42.393 42.059 0.123 0.000 1.192 47 L HN 0.423 nan 8.230 nan 0.000 0.484 48 I N 0.273 120.993 120.570 0.251 0.000 2.533 48 I HA 0.316 4.482 4.170 -0.007 0.000 0.290 48 I C -1.044 175.208 176.117 0.224 0.000 1.056 48 I CA -0.615 60.869 61.300 0.306 0.000 1.057 48 I CB 1.590 39.863 38.000 0.456 0.000 1.240 48 I HN 0.026 nan 8.210 nan 0.000 0.423 49 Y N 3.681 124.018 120.300 0.062 0.000 2.605 49 Y HA 0.592 5.138 4.550 -0.006 0.000 0.343 49 Y C -0.486 175.456 175.900 0.071 0.000 1.036 49 Y CA -1.636 56.422 58.100 -0.071 0.000 1.065 49 Y CB 0.602 38.942 38.460 -0.200 0.000 1.288 49 Y HN 0.440 nan 8.280 nan 0.000 0.481 50 Y N 1.494 121.814 120.300 0.033 0.000 3.396 50 Y HA -0.200 4.346 4.550 -0.006 0.000 0.214 50 Y C 1.357 177.259 175.900 0.003 0.000 1.203 50 Y CA 1.699 59.791 58.100 -0.013 0.000 1.401 50 Y CB -1.812 36.621 38.460 -0.044 0.000 1.409 50 Y HN 1.492 nan 8.280 nan 0.000 0.594 51 A N -1.943 120.975 122.820 0.163 0.000 3.261 51 A HA -0.349 3.967 4.320 -0.007 0.000 0.240 51 A C 1.682 179.441 177.584 0.292 0.000 0.644 51 A CA 2.760 54.949 52.037 0.253 0.000 1.228 51 A CB -2.032 17.196 19.000 0.380 0.000 1.281 51 A HN 1.625 nan 8.150 nan 0.000 0.685 52 S N -1.598 114.202 115.700 0.167 0.000 2.820 52 S HA 0.284 4.750 4.470 -0.007 0.000 0.265 52 S C -0.130 174.482 174.600 0.020 0.000 1.043 52 S CA 0.284 58.554 58.200 0.116 0.000 1.245 52 S CB -0.052 63.216 63.200 0.114 0.000 1.187 52 S HN 0.575 nan 8.310 nan 0.000 0.673 53 N N 2.808 121.439 118.700 -0.114 0.000 2.434 53 N HA 0.324 5.060 4.740 -0.007 0.000 0.272 53 N C -0.653 174.807 175.510 -0.084 0.000 1.040 53 N CA -0.230 52.677 53.050 -0.237 0.000 0.956 53 N CB 1.034 39.107 38.487 -0.689 0.000 1.108 53 N HN 0.350 nan 8.380 nan 0.000 0.481 54 R N 1.628 122.178 120.500 0.082 0.000 2.401 54 R HA 0.050 4.386 4.340 -0.007 0.000 0.299 54 R C 0.095 176.618 176.300 0.372 0.000 1.064 54 R CA -0.271 55.959 56.100 0.216 0.000 1.000 54 R CB 0.330 30.733 30.300 0.171 0.000 0.973 54 R HN 0.490 nan 8.270 nan 0.000 0.438 55 Y N 1.911 122.405 120.300 0.323 0.000 2.335 55 Y HA -0.054 4.492 4.550 -0.007 0.000 0.348 55 Y C 0.396 176.397 175.900 0.168 0.000 1.280 55 Y CA 0.138 58.408 58.100 0.284 0.000 1.504 55 Y CB 0.676 39.230 38.460 0.157 0.000 1.366 55 Y HN 0.542 nan 8.280 nan 0.000 0.621 56 T N 3.113 117.195 114.554 -0.786 0.000 2.905 56 T HA 0.288 4.633 4.350 -0.007 0.000 0.299 56 T C 1.047 175.596 174.700 -0.253 0.000 1.024 56 T CA 1.200 62.991 62.100 -0.514 0.000 1.151 56 T CB -0.312 68.161 68.868 -0.660 0.000 0.987 56 T HN 1.185 nan 8.240 nan 0.000 0.535 57 G N 2.051 110.801 108.800 -0.084 0.000 2.189 57 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.267 57 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.267 57 G C 0.291 175.238 174.900 0.078 0.000 0.975 57 G CA 0.096 45.197 45.100 0.002 0.000 0.644 57 G HN 0.811 nan 8.290 nan 0.000 0.537 58 V N 2.515 122.498 119.914 0.115 0.000 2.479 58 V HA 0.319 4.435 4.120 -0.007 0.000 0.281 58 V C -0.921 175.316 176.094 0.239 0.000 1.031 58 V CA -1.015 61.406 62.300 0.201 0.000 1.038 58 V CB 0.920 32.883 31.823 0.234 0.000 0.981 58 V HN 0.177 nan 8.190 nan 0.000 0.478 59 P HA 0.059 nan 4.420 nan 0.000 0.267 59 P C 0.344 177.753 177.300 0.181 0.000 1.201 59 P CA -0.104 63.137 63.100 0.235 0.000 0.775 59 P CB 0.540 32.391 31.700 0.252 0.000 0.854 60 D N 0.962 121.393 120.400 0.052 0.000 2.219 60 D HA -0.129 4.507 4.640 -0.007 0.000 0.205 60 D C 1.833 178.081 176.300 -0.087 0.000 0.970 60 D CA 0.932 54.933 54.000 0.001 0.000 0.851 60 D CB -0.247 40.543 40.800 -0.018 0.000 0.943 60 D HN 0.501 nan 8.370 nan 0.000 0.488 61 R N 0.016 120.391 120.500 -0.208 0.000 2.193 61 R HA -0.088 4.248 4.340 -0.007 0.000 0.229 61 R C 0.113 176.115 176.300 -0.495 0.000 1.110 61 R CA 0.569 56.437 56.100 -0.388 0.000 0.988 61 R CB -0.575 29.415 30.300 -0.516 0.000 0.871 61 R HN 0.016 nan 8.270 nan 0.000 0.458 62 F N 2.332 122.204 119.950 -0.129 0.000 2.411 62 F HA 0.307 4.830 4.527 -0.006 0.000 0.355 62 F C 0.551 176.200 175.800 -0.252 0.000 1.117 62 F CA -0.343 57.511 58.000 -0.243 0.000 1.139 62 F CB 1.587 40.582 39.000 -0.008 0.000 1.120 62 F HN 0.018 nan 8.300 nan 0.000 0.493 63 T N -0.094 114.283 114.554 -0.295 0.000 2.883 63 T HA 0.922 5.268 4.350 -0.007 0.000 0.296 63 T C -0.421 174.106 174.700 -0.288 0.000 1.117 63 T CA -1.037 60.942 62.100 -0.202 0.000 1.006 63 T CB 1.926 70.693 68.868 -0.168 0.000 1.191 63 T HN 0.801 nan 8.240 nan 0.000 0.508 64 G N 0.015 108.773 108.800 -0.069 0.000 2.667 64 G HA2 0.691 4.647 3.960 -0.007 0.000 0.298 64 G HA3 0.691 4.647 3.960 -0.007 0.000 0.298 64 G C -0.899 174.073 174.900 0.120 0.000 1.377 64 G CA -0.470 44.651 45.100 0.036 0.000 0.964 64 G HN 1.396 nan 8.290 nan 0.000 0.493 65 S N -0.730 115.088 115.700 0.196 0.000 2.638 65 S HA 0.971 5.437 4.470 -0.007 0.000 0.274 65 S C -0.086 174.691 174.600 0.294 0.000 1.157 65 S CA 0.062 58.380 58.200 0.196 0.000 0.826 65 S CB 1.745 64.996 63.200 0.086 0.000 1.139 65 S HN 2.700 nan 8.310 nan 0.000 0.474 66 G N -0.432 108.483 108.800 0.193 0.000 2.406 66 G HA2 0.354 4.309 3.960 -0.007 0.000 0.680 66 G HA3 0.354 4.309 3.960 -0.007 0.000 0.680 66 G C -1.717 173.208 174.900 0.041 0.000 1.338 66 G CA -0.443 44.655 45.100 -0.003 0.000 0.941 66 G HN 1.805 nan 8.290 nan 0.000 0.633 67 Y N 0.077 120.105 120.300 -0.454 0.000 2.474 67 Y HA 0.550 5.096 4.550 -0.007 0.000 0.326 67 Y C 0.867 176.549 175.900 -0.363 0.000 1.160 67 Y CA 1.433 59.405 58.100 -0.212 0.000 1.056 67 Y CB 1.379 39.804 38.460 -0.058 0.000 1.330 67 Y HN 2.601 nan 8.280 nan 0.000 0.447 68 G N 2.555 111.110 108.800 -0.408 0.000 3.298 68 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.260 68 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.260 68 G C 0.792 175.606 174.900 -0.145 0.000 1.681 68 G CA 0.953 45.919 45.100 -0.224 0.000 1.094 68 G HN 1.478 nan 8.290 nan 0.000 0.575 69 T N -2.417 112.015 114.554 -0.202 0.000 2.964 69 T HA 0.408 4.754 4.350 -0.007 0.000 0.249 69 T C 0.337 174.979 174.700 -0.097 0.000 1.000 69 T CA 1.378 63.455 62.100 -0.038 0.000 0.992 69 T CB 0.743 69.602 68.868 -0.015 0.000 1.087 69 T HN 0.576 nan 8.240 nan 0.000 0.489 70 D N 0.646 120.811 120.400 -0.391 0.000 2.392 70 D HA 0.530 5.165 4.640 -0.007 0.000 0.228 70 D C -1.434 174.595 176.300 -0.451 0.000 1.074 70 D CA -0.807 53.048 54.000 -0.241 0.000 0.838 70 D CB 0.408 41.131 40.800 -0.127 0.000 1.067 70 D HN 0.234 nan 8.370 nan 0.000 0.511 71 F N 1.034 121.080 119.950 0.160 0.000 2.561 71 F HA 0.533 5.056 4.527 -0.006 0.000 0.321 71 F C 0.549 176.566 175.800 0.362 0.000 1.065 71 F CA -0.767 57.395 58.000 0.270 0.000 0.934 71 F CB 2.514 41.702 39.000 0.312 0.000 1.215 71 F HN -0.037 nan 8.300 nan 0.000 0.471 72 T N 2.525 117.375 114.554 0.494 0.000 2.879 72 T HA 0.392 4.738 4.350 -0.007 0.000 0.290 72 T C -1.673 173.026 174.700 -0.001 0.000 0.993 72 T CA -0.454 61.781 62.100 0.225 0.000 0.975 72 T CB 0.895 69.816 68.868 0.089 0.000 0.981 72 T HN 0.395 nan 8.240 nan 0.000 0.439 73 F N 2.760 122.370 119.950 -0.566 0.000 2.458 73 F HA 0.667 5.190 4.527 -0.006 0.000 0.336 73 F C -0.239 175.265 175.800 -0.494 0.000 1.114 73 F CA -0.233 57.205 58.000 -0.938 0.000 0.987 73 F CB 1.470 39.273 39.000 -1.995 0.000 1.130 73 F HN 0.402 nan 8.300 nan 0.000 0.458 74 T N 7.352 121.295 114.554 -1.018 0.000 2.848 74 T HA 0.536 4.882 4.350 -0.007 0.000 0.285 74 T C -0.514 173.708 174.700 -0.798 0.000 0.995 74 T CA -0.472 61.226 62.100 -0.671 0.000 0.970 74 T CB 1.251 69.885 68.868 -0.390 0.000 0.976 74 T HN 0.405 nan 8.240 nan 0.000 0.441 75 I N 2.923 123.188 120.570 -0.509 0.000 2.328 75 I HA 0.211 4.376 4.170 -0.007 0.000 0.287 75 I C 1.653 177.581 176.117 -0.315 0.000 1.012 75 I CA -0.592 60.452 61.300 -0.426 0.000 1.195 75 I CB 1.551 39.385 38.000 -0.276 0.000 1.350 75 I HN 0.765 nan 8.210 nan 0.000 0.464 76 S N 2.876 118.387 115.700 -0.315 0.000 2.356 76 S HA -0.128 4.338 4.470 -0.007 0.000 0.223 76 S C 1.123 175.617 174.600 -0.176 0.000 1.032 76 S CA 1.060 59.129 58.200 -0.218 0.000 1.005 76 S CB -0.077 63.006 63.200 -0.194 0.000 0.867 76 S HN 0.673 nan 8.310 nan 0.000 0.449 77 T N 1.725 116.161 114.554 -0.198 0.000 3.068 77 T HA 0.475 4.821 4.350 -0.007 0.000 0.364 77 T C -0.779 173.827 174.700 -0.156 0.000 1.161 77 T CA -0.575 61.437 62.100 -0.147 0.000 1.155 77 T CB 0.845 69.641 68.868 -0.120 0.000 1.060 77 T HN 0.270 nan 8.240 nan 0.000 0.513 78 V N 5.392 125.235 119.914 -0.118 0.000 2.740 78 V HA 0.363 4.479 4.120 -0.007 0.000 0.303 78 V C 0.048 176.115 176.094 -0.047 0.000 1.054 78 V CA 0.509 62.760 62.300 -0.081 0.000 1.106 78 V CB 1.040 32.846 31.823 -0.028 0.000 0.957 78 V HN 0.892 nan 8.190 nan 0.000 0.486 79 Q N 4.066 123.857 119.800 -0.015 0.000 2.297 79 Q HA 0.579 4.915 4.340 -0.007 0.000 0.268 79 Q C 1.052 177.076 176.000 0.040 0.000 1.045 79 Q CA -0.226 55.581 55.803 0.006 0.000 0.861 79 Q CB 1.800 30.544 28.738 0.009 0.000 1.344 79 Q HN 0.851 nan 8.270 nan 0.000 0.452 80 A N 1.517 124.350 122.820 0.021 0.000 1.948 80 A HA -0.234 4.082 4.320 -0.007 0.000 0.220 80 A C 1.693 179.304 177.584 0.045 0.000 1.177 80 A CA 2.034 54.082 52.037 0.019 0.000 0.636 80 A CB -0.454 18.541 19.000 -0.009 0.000 0.815 80 A HN 0.846 nan 8.150 nan 0.000 0.449 81 E N 0.005 120.242 120.200 0.062 0.000 2.478 81 E HA -0.148 4.198 4.350 -0.007 0.000 0.198 81 E C -0.062 176.621 176.600 0.139 0.000 1.046 81 E CA 1.034 57.483 56.400 0.082 0.000 0.870 81 E CB -0.416 29.332 29.700 0.080 0.000 0.818 81 E HN 0.525 nan 8.360 nan 0.000 0.527 82 D N 1.579 122.091 120.400 0.187 0.000 2.349 82 D HA 0.046 4.682 4.640 -0.007 0.000 0.224 82 D C 0.783 177.270 176.300 0.312 0.000 1.029 82 D CA 0.026 54.219 54.000 0.322 0.000 0.879 82 D CB -0.237 40.790 40.800 0.379 0.000 0.906 82 D HN 0.313 nan 8.370 nan 0.000 0.528 83 L N -0.361 120.974 121.223 0.188 0.000 2.499 83 L HA 0.437 4.773 4.340 -0.007 0.000 0.273 83 L C -0.059 176.871 176.870 0.100 0.000 1.195 83 L CA -0.194 54.742 54.840 0.160 0.000 0.882 83 L CB 0.360 42.478 42.059 0.098 0.000 1.133 83 L HN -0.062 nan 8.230 nan 0.000 0.483 84 A N 2.688 125.555 122.820 0.080 0.000 2.489 84 A HA 0.612 4.928 4.320 -0.007 0.000 0.293 84 A C -1.240 176.259 177.584 -0.142 0.000 1.004 84 A CA -0.440 51.528 52.037 -0.115 0.000 0.626 84 A CB 0.349 19.116 19.000 -0.387 0.000 1.345 84 A HN 0.708 nan 8.150 nan 0.000 0.447 85 V N 1.196 120.967 119.914 -0.238 0.000 2.407 85 V HA 0.480 4.596 4.120 -0.007 0.000 0.278 85 V C -1.011 174.778 176.094 -0.509 0.000 1.037 85 V CA -0.106 62.007 62.300 -0.312 0.000 0.900 85 V CB 0.638 32.257 31.823 -0.340 0.000 0.983 85 V HN 0.660 nan 8.190 nan 0.000 0.459 86 Y N 4.428 124.533 120.300 -0.325 0.000 2.330 86 Y HA 0.652 5.198 4.550 -0.006 0.000 0.336 86 Y C -0.256 175.463 175.900 -0.301 0.000 1.036 86 Y CA -0.538 57.424 58.100 -0.229 0.000 1.125 86 Y CB 1.356 39.667 38.460 -0.248 0.000 1.194 86 Y HN 0.494 nan 8.280 nan 0.000 0.469 87 F N 2.068 122.164 119.950 0.242 0.000 2.532 87 F HA 0.557 5.080 4.527 -0.006 0.000 0.321 87 F C 0.028 175.888 175.800 0.100 0.000 1.089 87 F CA -1.226 56.898 58.000 0.208 0.000 0.926 87 F CB 1.159 40.296 39.000 0.229 0.000 1.168 87 F HN 0.552 nan 8.300 nan 0.000 0.459 88 c N 1.816 120.384 118.600 -0.053 0.000 2.351 88 c HA 0.813 5.378 4.570 -0.007 0.000 0.359 88 c C -0.603 173.324 174.090 -0.271 0.000 1.193 88 c CA -0.505 55.431 56.329 -0.655 0.000 2.270 88 c CB 1.403 43.162 42.510 -1.251 0.000 2.369 88 c HN 0.881 nan 8.230 nan 0.000 0.553 89 Q N 1.605 121.134 119.800 -0.452 0.000 2.281 89 Q HA 0.388 4.724 4.340 -0.007 0.000 0.263 89 Q C -1.487 174.223 176.000 -0.484 0.000 0.989 89 Q CA -0.018 55.485 55.803 -0.499 0.000 0.852 89 Q CB 2.193 30.563 28.738 -0.613 0.000 1.337 89 Q HN 0.991 nan 8.270 nan 0.000 0.418 90 Q N 1.856 121.411 119.800 -0.408 0.000 2.222 90 Q HA 0.373 4.709 4.340 -0.007 0.000 0.252 90 Q C -0.522 175.339 176.000 -0.232 0.000 0.926 90 Q CA -0.194 55.428 55.803 -0.302 0.000 0.899 90 Q CB 1.264 29.877 28.738 -0.208 0.000 1.250 90 Q HN 0.561 nan 8.270 nan 0.000 0.441 91 D N 1.427 121.742 120.400 -0.142 0.000 2.819 91 D HA 0.013 4.649 4.640 -0.007 0.000 0.326 91 D C -0.443 175.861 176.300 0.006 0.000 1.408 91 D CA -0.407 53.539 54.000 -0.090 0.000 0.811 91 D CB -0.371 40.363 40.800 -0.110 0.000 1.148 91 D HN 0.659 nan 8.370 nan 0.000 0.457 92 Y N 1.550 121.795 120.300 -0.092 0.000 2.301 92 Y HA 0.337 4.883 4.550 -0.007 0.000 0.295 92 Y C 1.015 176.890 175.900 -0.042 0.000 1.126 92 Y CA 0.924 58.992 58.100 -0.054 0.000 1.154 92 Y CB 0.316 38.742 38.460 -0.057 0.000 1.075 92 Y HN 0.076 nan 8.280 nan 0.000 0.534 93 G N 0.105 108.875 108.800 -0.050 0.000 2.420 93 G HA2 0.405 4.361 3.960 -0.007 0.000 0.331 93 G HA3 0.405 4.361 3.960 -0.007 0.000 0.331 93 G C -1.315 173.538 174.900 -0.078 0.000 1.168 93 G CA -0.619 44.409 45.100 -0.119 0.000 0.936 93 G HN 0.163 nan 8.290 nan 0.000 0.479 94 S N 1.254 116.904 115.700 -0.084 0.000 2.537 94 S HA 0.602 5.068 4.470 -0.007 0.000 0.275 94 S C -1.648 172.929 174.600 -0.039 0.000 1.272 94 S CA -1.112 57.052 58.200 -0.060 0.000 1.050 94 S CB 0.819 63.984 63.200 -0.060 0.000 0.961 94 S HN 0.542 nan 8.310 nan 0.000 0.496 95 P HA 0.357 nan 4.420 nan 0.000 0.274 95 P C -2.870 174.399 177.300 -0.052 0.000 1.231 95 P CA -1.675 61.404 63.100 -0.035 0.000 0.790 95 P CB -0.463 31.226 31.700 -0.017 0.000 0.951 96 P HA 0.045 nan 4.420 nan 0.000 0.264 96 P C -0.176 177.035 177.300 -0.148 0.000 1.183 96 P CA 0.566 63.580 63.100 -0.144 0.000 0.763 96 P CB 0.029 31.624 31.700 -0.175 0.000 0.807 97 T N -0.118 114.305 114.554 -0.217 0.000 2.900 97 T HA 0.706 5.052 4.350 -0.007 0.000 0.295 97 T C -0.750 173.799 174.700 -0.251 0.000 1.044 97 T CA -0.672 61.357 62.100 -0.118 0.000 0.995 97 T CB 0.877 69.726 68.868 -0.032 0.000 1.072 97 T HN 0.051 nan 8.240 nan 0.000 0.473 98 F N 0.531 120.436 119.950 -0.076 0.000 2.492 98 F HA 0.669 5.192 4.527 -0.007 0.000 0.327 98 F C 1.338 177.132 175.800 -0.011 0.000 1.079 98 F CA -0.667 57.294 58.000 -0.066 0.000 0.967 98 F CB 1.639 40.557 39.000 -0.136 0.000 1.169 98 F HN 1.007 nan 8.300 nan 0.000 0.472 99 G N 0.373 109.290 108.800 0.196 0.000 2.667 99 G HA2 0.340 4.296 3.960 -0.007 0.000 0.250 99 G HA3 0.340 4.296 3.960 -0.007 0.000 0.250 99 G C 0.971 176.045 174.900 0.291 0.000 1.212 99 G CA -0.219 44.984 45.100 0.172 0.000 0.874 99 G HN 0.941 nan 8.290 nan 0.000 0.561 100 G N -1.338 107.573 108.800 0.184 0.000 2.744 100 G HA2 0.491 4.446 3.960 -0.007 0.000 0.211 100 G HA3 0.491 4.446 3.960 -0.007 0.000 0.211 100 G C 0.950 175.918 174.900 0.113 0.000 1.143 100 G CA 0.900 46.103 45.100 0.172 0.000 0.788 100 G HN 1.958 nan 8.290 nan 0.000 0.534 101 G N -1.663 107.115 108.800 -0.036 0.000 2.712 101 G HA2 0.152 4.108 3.960 -0.007 0.000 0.686 101 G HA3 0.152 4.108 3.960 -0.007 0.000 0.686 101 G C -0.611 174.088 174.900 -0.334 0.000 1.181 101 G CA -0.397 44.364 45.100 -0.565 0.000 0.762 101 G HN 0.593 nan 8.290 nan 0.000 0.641 102 T N 1.812 116.183 114.554 -0.305 0.000 2.840 102 T HA 0.524 4.869 4.350 -0.007 0.000 0.287 102 T C 0.131 174.752 174.700 -0.132 0.000 0.991 102 T CA -0.608 61.386 62.100 -0.176 0.000 0.964 102 T CB 1.645 70.510 68.868 -0.005 0.000 0.954 102 T HN 0.695 nan 8.240 nan 0.000 0.438 103 K N 3.443 123.730 120.400 -0.188 0.000 2.262 103 K HA 0.490 4.806 4.320 -0.007 0.000 0.282 103 K C -0.738 175.952 176.600 0.151 0.000 1.066 103 K CA -0.492 55.787 56.287 -0.013 0.000 0.901 103 K CB 0.559 33.072 32.500 0.022 0.000 1.089 103 K HN 0.332 nan 8.250 nan 0.000 0.476 104 V N 5.312 125.355 119.914 0.215 0.000 2.385 104 V HA 0.170 4.286 4.120 -0.007 0.000 0.269 104 V C -0.301 175.923 176.094 0.217 0.000 1.043 104 V CA -0.409 62.032 62.300 0.235 0.000 0.906 104 V CB 1.000 33.011 31.823 0.313 0.000 0.995 104 V HN 0.809 nan 8.190 nan 0.000 0.467 105 E N 5.001 125.324 120.200 0.206 0.000 2.195 105 E HA 0.550 4.896 4.350 -0.007 0.000 0.271 105 E C -1.085 175.618 176.600 0.173 0.000 0.923 105 E CA -0.900 55.623 56.400 0.206 0.000 0.790 105 E CB 2.386 32.230 29.700 0.239 0.000 1.155 105 E HN 0.378 nan 8.360 nan 0.000 0.402 106 I N 2.316 122.978 120.570 0.154 0.000 2.353 106 I HA 0.215 4.381 4.170 -0.007 0.000 0.293 106 I C 0.185 176.364 176.117 0.103 0.000 0.992 106 I CA -0.543 60.812 61.300 0.092 0.000 1.268 106 I CB 1.043 39.059 38.000 0.028 0.000 1.387 106 I HN 0.442 nan 8.210 nan 0.000 0.478 107 K N 6.918 127.350 120.400 0.052 0.000 2.201 107 K HA 0.575 4.891 4.320 -0.007 0.000 0.278 107 K C -0.398 176.069 176.600 -0.220 0.000 1.027 107 K CA -0.452 55.840 56.287 0.008 0.000 0.909 107 K CB 1.236 33.786 32.500 0.084 0.000 1.062 107 K HN 0.759 nan 8.250 nan 0.000 0.465 108 R N 0.201 120.346 120.500 -0.592 0.000 2.846 108 R HA 0.353 4.689 4.340 -0.007 0.000 0.263 108 R C -0.972 175.088 176.300 -0.399 0.000 1.080 108 R CA -0.895 54.913 56.100 -0.487 0.000 0.961 108 R CB -0.048 29.949 30.300 -0.505 0.000 1.231 108 R HN 0.554 nan 8.270 nan 0.000 0.465 109 T N -1.036 113.409 114.554 -0.181 0.000 2.900 109 T HA 0.294 4.640 4.350 -0.007 0.000 0.307 109 T C 0.534 175.297 174.700 0.105 0.000 1.065 109 T CA -0.805 61.285 62.100 -0.016 0.000 1.105 109 T CB 0.707 69.580 68.868 0.008 0.000 0.979 109 T HN 0.349 nan 8.240 nan 0.000 0.544 110 V N 1.948 121.995 119.914 0.223 0.000 2.694 110 V HA 0.428 4.544 4.120 -0.007 0.000 0.306 110 V C 0.758 177.012 176.094 0.268 0.000 1.054 110 V CA 0.197 62.698 62.300 0.334 0.000 1.161 110 V CB -0.214 31.750 31.823 0.235 0.000 0.916 110 V HN 1.248 nan 8.190 nan 0.000 0.490 111 A N 4.656 127.684 122.820 0.347 0.000 2.359 111 A HA 0.831 5.147 4.320 -0.007 0.000 0.303 111 A C -0.001 177.721 177.584 0.231 0.000 1.066 111 A CA -0.212 51.970 52.037 0.241 0.000 0.730 111 A CB 1.294 20.413 19.000 0.198 0.000 1.211 111 A HN 1.322 nan 8.150 nan 0.000 0.439 112 A N 4.053 126.954 122.820 0.135 0.000 2.407 112 A HA 0.665 4.980 4.320 -0.007 0.000 0.248 112 A C -2.191 175.357 177.584 -0.061 0.000 1.082 112 A CA -1.089 50.954 52.037 0.010 0.000 0.785 112 A CB -0.382 18.638 19.000 0.033 0.000 1.020 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.199 nan 4.420 nan 0.000 0.275 113 P C -0.538 176.695 177.300 -0.112 0.000 1.228 113 P CA -0.172 62.850 63.100 -0.130 0.000 0.786 113 P CB 0.887 32.331 31.700 -0.427 0.000 0.927 114 S N 0.802 116.472 115.700 -0.050 0.000 2.513 114 S HA 0.350 4.816 4.470 -0.007 0.000 0.276 114 S C 0.078 174.451 174.600 -0.378 0.000 1.254 114 S CA -0.543 57.530 58.200 -0.211 0.000 1.053 114 S CB 0.479 63.635 63.200 -0.074 0.000 0.958 114 S HN 0.199 nan 8.310 nan 0.000 0.491 115 V N 4.562 124.110 119.914 -0.610 0.000 2.459 115 V HA 0.597 4.712 4.120 -0.007 0.000 0.295 115 V C -0.968 174.678 176.094 -0.747 0.000 1.029 115 V CA -0.592 61.417 62.300 -0.485 0.000 0.874 115 V CB 0.751 32.395 31.823 -0.298 0.000 0.985 115 V HN 0.764 nan 8.190 nan 0.000 0.438 116 F N 4.255 124.160 119.950 -0.075 0.000 2.565 116 F HA 0.684 5.207 4.527 -0.007 0.000 0.313 116 F C -0.230 175.431 175.800 -0.232 0.000 1.091 116 F CA -0.676 57.207 58.000 -0.195 0.000 0.915 116 F CB 2.004 40.859 39.000 -0.241 0.000 1.208 116 F HN 0.320 nan 8.300 nan 0.000 0.453 117 I N 2.280 122.763 120.570 -0.146 0.000 2.569 117 I HA 0.584 4.750 4.170 -0.007 0.000 0.296 117 I C -1.723 174.220 176.117 -0.290 0.000 1.028 117 I CA -0.704 60.582 61.300 -0.023 0.000 1.082 117 I CB 1.422 39.553 38.000 0.218 0.000 1.264 117 I HN 0.446 nan 8.210 nan 0.000 0.429 118 F N 7.238 127.299 119.950 0.185 0.000 2.477 118 F HA 0.532 5.056 4.527 -0.006 0.000 0.335 118 F C -2.252 173.475 175.800 -0.121 0.000 1.130 118 F CA -2.212 55.790 58.000 0.002 0.000 0.948 118 F CB 1.229 40.240 39.000 0.018 0.000 1.154 118 F HN 0.249 nan 8.300 nan 0.000 0.439 119 P HA 0.127 nan 4.420 nan 0.000 0.271 119 P C -2.465 174.705 177.300 -0.216 0.000 1.233 119 P CA -0.996 61.780 63.100 -0.540 0.000 0.789 119 P CB -0.124 31.073 31.700 -0.839 0.000 0.951 120 P HA 0.009 nan 4.420 nan 0.000 0.269 120 P C -0.210 176.971 177.300 -0.197 0.000 1.209 120 P CA 0.118 63.046 63.100 -0.286 0.000 0.776 120 P CB 0.215 31.600 31.700 -0.524 0.000 0.876 121 S N 0.853 116.469 115.700 -0.140 0.000 2.592 121 S HA 0.103 4.569 4.470 -0.007 0.000 0.271 121 S C 0.829 175.381 174.600 -0.079 0.000 1.326 121 S CA -0.372 57.773 58.200 -0.092 0.000 1.024 121 S CB 0.389 63.543 63.200 -0.077 0.000 0.921 121 S HN 0.310 nan 8.310 nan 0.000 0.527 122 D N 1.101 121.475 120.400 -0.043 0.000 2.123 122 D HA -0.145 4.490 4.640 -0.007 0.000 0.196 122 D C 1.709 177.993 176.300 -0.028 0.000 0.992 122 D CA 1.612 55.599 54.000 -0.021 0.000 0.833 122 D CB -0.421 40.377 40.800 -0.003 0.000 0.954 122 D HN 0.885 nan 8.370 nan 0.000 0.455 123 E N 0.533 120.713 120.200 -0.034 0.000 2.070 123 E HA -0.282 4.064 4.350 -0.007 0.000 0.197 123 E C 2.030 178.604 176.600 -0.042 0.000 1.004 123 E CA 1.274 57.653 56.400 -0.034 0.000 0.805 123 E CB -0.004 29.674 29.700 -0.037 0.000 0.744 123 E HN 0.287 nan 8.360 nan 0.000 0.451 124 Q N 0.164 119.927 119.800 -0.061 0.000 2.084 124 Q HA -0.171 4.165 4.340 -0.007 0.000 0.202 124 Q C 2.463 178.423 176.000 -0.065 0.000 0.978 124 Q CA 1.320 57.081 55.803 -0.071 0.000 0.844 124 Q CB -0.080 28.598 28.738 -0.100 0.000 0.898 124 Q HN 0.385 nan 8.270 nan 0.000 0.426 125 L N 0.556 121.739 121.223 -0.066 0.000 2.127 125 L HA -0.239 4.097 4.340 -0.007 0.000 0.211 125 L C 2.340 179.201 176.870 -0.015 0.000 1.089 125 L CA 1.365 56.180 54.840 -0.040 0.000 0.757 125 L CB -0.471 41.582 42.059 -0.011 0.000 0.899 125 L HN 0.183 nan 8.230 nan 0.000 0.434 126 K N 0.168 120.560 120.400 -0.015 0.000 2.160 126 K HA -0.194 4.122 4.320 -0.007 0.000 0.206 126 K C 2.186 178.780 176.600 -0.010 0.000 1.047 126 K CA 1.799 58.081 56.287 -0.008 0.000 0.930 126 K CB -0.300 32.194 32.500 -0.011 0.000 0.720 126 K HN 0.427 nan 8.250 nan 0.000 0.450 127 S N -0.707 114.981 115.700 -0.019 0.000 2.561 127 S HA 0.073 4.539 4.470 -0.007 0.000 0.225 127 S C 1.426 176.018 174.600 -0.014 0.000 0.977 127 S CA 0.520 58.709 58.200 -0.019 0.000 0.926 127 S CB 0.218 63.402 63.200 -0.027 0.000 0.769 127 S HN 0.471 nan 8.310 nan 0.000 0.533 128 G N -0.298 108.496 108.800 -0.010 0.000 2.176 128 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.253 128 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.253 128 G C 0.117 175.014 174.900 -0.006 0.000 0.979 128 G CA 0.220 45.320 45.100 -0.001 0.000 0.641 128 G HN 0.704 nan 8.290 nan 0.000 0.530 129 T N 0.144 114.682 114.554 -0.027 0.000 2.893 129 T HA 0.770 5.116 4.350 -0.007 0.000 0.293 129 T C -0.204 174.440 174.700 -0.093 0.000 1.027 129 T CA 0.391 62.464 62.100 -0.044 0.000 0.988 129 T CB 1.980 70.821 68.868 -0.044 0.000 1.043 129 T HN 1.450 nan 8.240 nan 0.000 0.461 130 A N 1.964 124.705 122.820 -0.131 0.000 2.331 130 A HA 0.770 5.086 4.320 -0.007 0.000 0.320 130 A C -0.249 177.194 177.584 -0.234 0.000 1.138 130 A CA -0.673 51.203 52.037 -0.268 0.000 0.790 130 A CB 0.995 19.700 19.000 -0.491 0.000 1.206 130 A HN 0.673 nan 8.150 nan 0.000 0.470 131 S N 0.877 116.442 115.700 -0.225 0.000 2.454 131 S HA 0.591 5.056 4.470 -0.007 0.000 0.306 131 S C -0.369 174.128 174.600 -0.173 0.000 1.100 131 S CA -0.516 57.580 58.200 -0.174 0.000 1.087 131 S CB 1.440 64.573 63.200 -0.111 0.000 1.019 131 S HN 0.615 nan 8.310 nan 0.000 0.480 132 V N 3.461 123.271 119.914 -0.173 0.000 2.417 132 V HA 0.518 4.634 4.120 -0.007 0.000 0.291 132 V C -0.381 175.785 176.094 0.119 0.000 1.024 132 V CA -0.716 61.565 62.300 -0.032 0.000 0.861 132 V CB 1.555 33.327 31.823 -0.085 0.000 0.985 132 V HN 0.660 nan 8.190 nan 0.000 0.436 133 V N 3.732 123.864 119.914 0.363 0.000 2.448 133 V HA 0.392 4.508 4.120 -0.007 0.000 0.295 133 V C -0.178 176.301 176.094 0.642 0.000 1.025 133 V CA -0.465 62.115 62.300 0.466 0.000 0.859 133 V CB 1.748 33.760 31.823 0.314 0.000 0.988 133 V HN 1.032 nan 8.190 nan 0.000 0.431 134 c N 7.225 126.188 118.600 0.605 0.000 2.322 134 c HA 0.786 5.352 4.570 -0.007 0.000 0.324 134 c C -0.490 173.777 174.090 0.296 0.000 1.284 134 c CA -0.599 55.933 56.329 0.338 0.000 1.606 134 c CB 0.330 42.835 42.510 -0.007 0.000 2.251 134 c HN 0.825 nan 8.230 nan 0.000 0.502 135 L N 7.048 128.459 121.223 0.313 0.000 2.313 135 L HA 0.762 5.098 4.340 -0.007 0.000 0.283 135 L C -1.225 175.798 176.870 0.255 0.000 1.013 135 L CA -0.152 54.895 54.840 0.345 0.000 0.816 135 L CB 1.320 43.689 42.059 0.515 0.000 1.236 135 L HN 0.578 nan 8.230 nan 0.000 0.419 136 L N 5.270 126.624 121.223 0.218 0.000 2.294 136 L HA 0.524 4.860 4.340 -0.007 0.000 0.283 136 L C -0.345 176.752 176.870 0.378 0.000 1.015 136 L CA -0.088 54.843 54.840 0.151 0.000 0.831 136 L CB 1.042 43.047 42.059 -0.090 0.000 1.217 136 L HN 0.604 nan 8.230 nan 0.000 0.420 137 N N 2.826 121.738 118.700 0.352 0.000 2.400 137 N HA 0.371 5.107 4.740 -0.007 0.000 0.288 137 N C -0.569 175.140 175.510 0.331 0.000 1.024 137 N CA -0.241 53.026 53.050 0.362 0.000 0.894 137 N CB 0.767 39.492 38.487 0.398 0.000 1.173 137 N HN 0.388 nan 8.380 nan 0.000 0.487 138 N N 1.415 120.254 118.700 0.230 0.000 2.681 138 N HA -0.216 4.520 4.740 -0.007 0.000 0.259 138 N C -1.357 174.261 175.510 0.179 0.000 1.066 138 N CA 0.831 53.956 53.050 0.125 0.000 0.717 138 N CB -1.619 36.936 38.487 0.113 0.000 0.885 138 N HN 0.493 nan 8.380 nan 0.000 0.547 139 F N -1.593 118.415 119.950 0.096 0.000 2.598 139 F HA 0.845 5.368 4.527 -0.007 0.000 0.327 139 F C -0.465 175.507 175.800 0.286 0.000 1.057 139 F CA -1.373 56.664 58.000 0.062 0.000 0.957 139 F CB 1.450 40.322 39.000 -0.212 0.000 1.278 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 1.983 122.513 120.300 0.382 0.000 2.482 140 Y HA 0.528 5.073 4.550 -0.007 0.000 0.334 140 Y C -2.970 173.227 175.900 0.495 0.000 1.091 140 Y CA -2.335 56.001 58.100 0.394 0.000 1.027 140 Y CB 2.450 41.047 38.460 0.229 0.000 1.306 140 Y HN 0.525 nan 8.280 nan 0.000 0.446 141 P HA 0.113 nan 4.420 nan 0.000 0.277 141 P C 0.311 177.536 177.300 -0.126 0.000 1.276 141 P CA -0.142 62.476 63.100 -0.803 0.000 0.788 141 P CB 1.028 32.349 31.700 -0.632 0.000 1.114 142 R N 0.305 120.523 120.500 -0.471 0.000 2.120 142 R HA -0.106 4.230 4.340 -0.007 0.000 0.234 142 R C -0.098 176.222 176.300 0.034 0.000 1.123 142 R CA 1.119 56.950 56.100 -0.448 0.000 0.975 142 R CB -0.784 28.867 30.300 -1.083 0.000 0.866 142 R HN 0.476 nan 8.270 nan 0.000 0.446 143 E N 0.359 120.515 120.200 -0.075 0.000 2.585 143 E HA 0.129 4.475 4.350 -0.007 0.000 0.252 143 E C -0.830 175.784 176.600 0.025 0.000 0.981 143 E CA 0.774 57.143 56.400 -0.053 0.000 0.943 143 E CB 0.638 30.262 29.700 -0.127 0.000 0.923 143 E HN 0.389 nan 8.360 nan 0.000 0.486 144 A N 3.757 126.583 122.820 0.010 0.000 2.589 144 A HA 0.557 4.873 4.320 -0.007 0.000 0.296 144 A C -1.169 176.385 177.584 -0.052 0.000 1.062 144 A CA -0.858 51.166 52.037 -0.021 0.000 0.686 144 A CB 1.467 20.399 19.000 -0.114 0.000 1.282 144 A HN 0.411 nan 8.150 nan 0.000 0.404 145 K N 1.550 121.906 120.400 -0.073 0.000 2.323 145 K HA 0.691 5.007 4.320 -0.007 0.000 0.259 145 K C -1.670 174.873 176.600 -0.095 0.000 0.947 145 K CA -0.423 55.824 56.287 -0.067 0.000 0.819 145 K CB 1.724 34.187 32.500 -0.061 0.000 1.109 145 K HN 0.506 nan 8.250 nan 0.000 0.429 146 V N 4.521 124.382 119.914 -0.088 0.000 2.531 146 V HA 0.344 4.460 4.120 -0.007 0.000 0.301 146 V C -0.851 175.159 176.094 -0.139 0.000 1.034 146 V CA -0.818 61.393 62.300 -0.147 0.000 0.865 146 V CB 1.663 33.398 31.823 -0.147 0.000 0.995 146 V HN 0.819 nan 8.190 nan 0.000 0.424 147 Q N 2.761 122.437 119.800 -0.208 0.000 2.377 147 Q HA 0.536 4.872 4.340 -0.007 0.000 0.271 147 Q C -1.670 174.179 176.000 -0.252 0.000 1.077 147 Q CA -0.548 55.177 55.803 -0.131 0.000 0.820 147 Q CB 2.983 31.680 28.738 -0.069 0.000 1.347 147 Q HN 0.704 nan 8.270 nan 0.000 0.444 148 W N 1.442 122.744 121.300 0.003 0.000 2.478 148 W HA 0.459 5.115 4.660 -0.007 0.000 0.318 148 W C -0.242 176.262 176.519 -0.025 0.000 1.062 148 W CA -0.451 56.900 57.345 0.009 0.000 1.210 148 W CB 1.424 30.906 29.460 0.038 0.000 1.325 148 W HN 0.211 nan 8.180 nan 0.000 0.496 149 K N 2.353 122.878 120.400 0.207 0.000 2.324 149 K HA 0.649 4.965 4.320 -0.007 0.000 0.253 149 K C -1.350 175.242 176.600 -0.013 0.000 0.932 149 K CA -1.017 55.304 56.287 0.057 0.000 0.799 149 K CB 2.505 34.992 32.500 -0.022 0.000 1.154 149 K HN 0.143 nan 8.250 nan 0.000 0.425 150 V N 3.130 122.951 119.914 -0.154 0.000 2.407 150 V HA 0.097 4.213 4.120 -0.007 0.000 0.291 150 V C -0.563 175.283 176.094 -0.412 0.000 1.018 150 V CA -0.719 61.331 62.300 -0.415 0.000 0.842 150 V CB 1.319 32.871 31.823 -0.452 0.000 0.996 150 V HN 0.859 nan 8.190 nan 0.000 0.426 151 D N 4.205 124.373 120.400 -0.387 0.000 2.686 151 D HA -0.222 4.414 4.640 -0.007 0.000 0.235 151 D C 0.998 177.206 176.300 -0.153 0.000 1.160 151 D CA 1.436 55.305 54.000 -0.219 0.000 0.645 151 D CB -0.898 39.825 40.800 -0.127 0.000 1.039 151 D HN 0.938 nan 8.370 nan 0.000 0.423 152 N N -2.270 116.345 118.700 -0.141 0.000 2.828 152 N HA -0.261 4.474 4.740 -0.007 0.000 0.248 152 N C -0.396 175.064 175.510 -0.082 0.000 1.044 152 N CA 1.373 54.367 53.050 -0.094 0.000 0.851 152 N CB -0.745 37.700 38.487 -0.071 0.000 1.136 152 N HN 0.587 nan 8.380 nan 0.000 0.572 153 A N 0.488 123.243 122.820 -0.109 0.000 2.260 153 A HA 0.569 4.885 4.320 -0.007 0.000 0.308 153 A C 0.369 177.919 177.584 -0.057 0.000 1.254 153 A CA -0.507 51.478 52.037 -0.086 0.000 0.874 153 A CB 0.487 19.417 19.000 -0.117 0.000 1.153 153 A HN 0.294 nan 8.150 nan 0.000 0.527 154 L N 2.793 124.001 121.223 -0.026 0.000 2.499 154 L HA 0.071 4.407 4.340 -0.007 0.000 0.273 154 L C 0.295 177.179 176.870 0.023 0.000 1.195 154 L CA -0.087 54.758 54.840 0.008 0.000 0.882 154 L CB 0.481 42.544 42.059 0.006 0.000 1.133 154 L HN 0.662 nan 8.230 nan 0.000 0.483 155 Q N 2.481 122.325 119.800 0.073 0.000 2.230 155 Q HA 0.445 4.781 4.340 -0.007 0.000 0.253 155 Q C -0.636 175.411 176.000 0.079 0.000 0.919 155 Q CA -0.205 55.642 55.803 0.073 0.000 0.908 155 Q CB 2.095 30.902 28.738 0.115 0.000 1.245 155 Q HN 0.564 nan 8.270 nan 0.000 0.437 156 S N -0.550 115.179 115.700 0.049 0.000 2.548 156 S HA 0.588 5.054 4.470 -0.007 0.000 0.276 156 S C 0.273 174.893 174.600 0.033 0.000 1.129 156 S CA 0.391 58.620 58.200 0.047 0.000 0.931 156 S CB 0.984 64.204 63.200 0.032 0.000 1.068 156 S HN 0.873 nan 8.310 nan 0.000 0.480 157 G N 3.815 112.637 108.800 0.037 0.000 2.159 157 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.256 157 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.256 157 G C 0.071 174.980 174.900 0.014 0.000 0.977 157 G CA 0.505 45.620 45.100 0.025 0.000 0.652 157 G HN 1.153 nan 8.290 nan 0.000 0.531 158 N N -1.070 117.635 118.700 0.008 0.000 2.305 158 N HA 0.399 5.135 4.740 -0.007 0.000 0.248 158 N C 0.151 175.626 175.510 -0.058 0.000 1.290 158 N CA 0.208 53.243 53.050 -0.025 0.000 0.873 158 N CB 0.909 39.374 38.487 -0.037 0.000 1.261 158 N HN 0.642 nan 8.380 nan 0.000 0.504 159 S N -0.244 115.454 115.700 -0.004 0.000 2.569 159 S HA 0.469 4.935 4.470 -0.007 0.000 0.280 159 S C -1.243 173.402 174.600 0.074 0.000 1.111 159 S CA -0.665 57.545 58.200 0.018 0.000 0.887 159 S CB 2.569 65.834 63.200 0.107 0.000 1.095 159 S HN 0.199 nan 8.310 nan 0.000 0.476 160 Q N 0.466 120.321 119.800 0.090 0.000 2.389 160 Q HA 0.484 4.819 4.340 -0.007 0.000 0.277 160 Q C -1.355 174.720 176.000 0.125 0.000 1.082 160 Q CA -0.668 55.189 55.803 0.090 0.000 0.810 160 Q CB 2.799 31.571 28.738 0.057 0.000 1.374 160 Q HN 0.761 nan 8.270 nan 0.000 0.422 161 E N 0.619 120.887 120.200 0.113 0.000 2.207 161 E HA 0.568 4.914 4.350 -0.007 0.000 0.270 161 E C -1.167 175.493 176.600 0.101 0.000 0.927 161 E CA -0.525 55.948 56.400 0.122 0.000 0.799 161 E CB 2.242 32.010 29.700 0.113 0.000 1.172 161 E HN 0.296 nan 8.360 nan 0.000 0.404 162 S N 1.314 117.081 115.700 0.112 0.000 2.538 162 S HA 0.533 4.999 4.470 -0.007 0.000 0.288 162 S C -1.308 173.364 174.600 0.121 0.000 1.108 162 S CA -0.630 57.630 58.200 0.099 0.000 0.971 162 S CB 1.217 64.468 63.200 0.085 0.000 1.041 162 S HN 0.230 nan 8.310 nan 0.000 0.483 163 V N 3.792 123.772 119.914 0.111 0.000 2.604 163 V HA 0.562 4.678 4.120 -0.007 0.000 0.305 163 V C 0.589 176.759 176.094 0.126 0.000 1.043 163 V CA -0.793 61.587 62.300 0.134 0.000 0.888 163 V CB 1.932 33.824 31.823 0.115 0.000 0.995 163 V HN 1.035 nan 8.190 nan 0.000 0.429 164 T N 0.931 115.566 114.554 0.135 0.000 2.813 164 T HA 0.359 4.704 4.350 -0.007 0.000 0.297 164 T C 0.032 174.820 174.700 0.147 0.000 1.036 164 T CA -0.663 61.501 62.100 0.108 0.000 1.044 164 T CB 0.813 69.722 68.868 0.068 0.000 0.993 164 T HN 0.589 nan 8.240 nan 0.000 0.535 165 E N 0.808 121.065 120.200 0.094 0.000 2.392 165 E HA 0.057 4.403 4.350 -0.007 0.000 0.259 165 E C 0.282 176.865 176.600 -0.029 0.000 1.108 165 E CA -0.230 56.225 56.400 0.091 0.000 0.916 165 E CB 0.492 30.226 29.700 0.057 0.000 0.989 165 E HN 0.737 nan 8.360 nan 0.000 0.432 166 Q N 1.317 121.038 119.800 -0.132 0.000 2.315 166 Q HA -0.098 4.238 4.340 -0.007 0.000 0.289 166 Q C -0.579 175.279 176.000 -0.236 0.000 1.044 166 Q CA 0.255 55.781 55.803 -0.462 0.000 0.920 166 Q CB 0.419 28.923 28.738 -0.390 0.000 1.214 166 Q HN 0.323 nan 8.270 nan 0.000 0.392 167 D N 0.958 121.205 120.400 -0.254 0.000 2.424 167 D HA -0.038 4.597 4.640 -0.007 0.000 0.244 167 D C 0.810 177.055 176.300 -0.092 0.000 1.134 167 D CA 0.546 54.467 54.000 -0.131 0.000 0.881 167 D CB 0.858 41.590 40.800 -0.113 0.000 1.191 167 D HN 0.577 nan 8.370 nan 0.000 0.445 168 S N 2.788 118.460 115.700 -0.047 0.000 2.515 168 S HA -0.075 4.391 4.470 -0.007 0.000 0.231 168 S C 1.277 175.868 174.600 -0.015 0.000 0.987 168 S CA 0.638 58.827 58.200 -0.018 0.000 0.936 168 S CB 0.068 63.271 63.200 0.004 0.000 0.766 168 S HN 0.480 nan 8.310 nan 0.000 0.528 169 K N 0.996 121.380 120.400 -0.026 0.000 2.225 169 K HA 0.096 4.412 4.320 -0.007 0.000 0.204 169 K C 1.118 177.698 176.600 -0.033 0.000 1.047 169 K CA 1.030 57.305 56.287 -0.020 0.000 0.970 169 K CB 0.042 32.535 32.500 -0.012 0.000 0.939 169 K HN 0.511 nan 8.250 nan 0.000 0.472 170 D N -0.976 119.396 120.400 -0.047 0.000 2.398 170 D HA 0.072 4.708 4.640 -0.007 0.000 0.210 170 D C -0.139 176.106 176.300 -0.090 0.000 1.094 170 D CA -0.002 53.966 54.000 -0.054 0.000 0.839 170 D CB 0.636 41.416 40.800 -0.033 0.000 0.963 170 D HN -0.089 nan 8.370 nan 0.000 0.506 171 S N -1.045 114.585 115.700 -0.116 0.000 3.476 171 S HA -0.197 4.269 4.470 -0.007 0.000 0.309 171 S C 0.604 175.076 174.600 -0.213 0.000 1.222 171 S CA 1.089 59.190 58.200 -0.166 0.000 0.922 171 S CB -2.707 60.395 63.200 -0.163 0.000 1.023 171 S HN 0.846 nan 8.310 nan 0.000 0.591 172 T N -1.293 113.137 114.554 -0.207 0.000 2.897 172 T HA 0.749 5.095 4.350 -0.007 0.000 0.278 172 T C -0.275 174.135 174.700 -0.484 0.000 0.981 172 T CA -0.611 61.375 62.100 -0.190 0.000 0.973 172 T CB 0.987 69.819 68.868 -0.061 0.000 1.092 172 T HN 0.177 nan 8.240 nan 0.000 0.543 173 Y N -0.772 119.324 120.300 -0.340 0.000 2.549 173 Y HA 0.658 5.204 4.550 -0.007 0.000 0.339 173 Y C 0.495 176.034 175.900 -0.603 0.000 1.053 173 Y CA -0.914 56.888 58.100 -0.497 0.000 1.105 173 Y CB 2.508 40.547 38.460 -0.703 0.000 1.258 173 Y HN 0.736 nan 8.280 nan 0.000 0.478 174 S N 1.793 117.438 115.700 -0.092 0.000 2.568 174 S HA 0.724 5.190 4.470 -0.007 0.000 0.293 174 S C -1.678 173.092 174.600 0.282 0.000 1.089 174 S CA -0.782 57.504 58.200 0.143 0.000 0.945 174 S CB 1.798 65.088 63.200 0.149 0.000 1.077 174 S HN 0.571 nan 8.310 nan 0.000 0.485 175 L N 2.287 123.781 121.223 0.452 0.000 2.422 175 L HA 0.753 5.089 4.340 -0.007 0.000 0.264 175 L C -0.702 176.320 176.870 0.254 0.000 0.984 175 L CA -0.312 54.733 54.840 0.342 0.000 0.819 175 L CB 1.989 44.295 42.059 0.412 0.000 1.330 175 L HN 0.781 nan 8.230 nan 0.000 0.410 176 S N 2.101 117.924 115.700 0.204 0.000 2.501 176 S HA 0.708 5.174 4.470 -0.007 0.000 0.301 176 S C -0.622 174.102 174.600 0.207 0.000 1.096 176 S CA -0.591 57.731 58.200 0.204 0.000 1.063 176 S CB 1.790 65.095 63.200 0.175 0.000 1.042 176 S HN 0.639 nan 8.310 nan 0.000 0.494 177 S N 1.664 117.523 115.700 0.265 0.000 2.519 177 S HA 0.669 5.135 4.470 -0.007 0.000 0.309 177 S C -0.977 173.925 174.600 0.503 0.000 1.100 177 S CA -0.463 57.952 58.200 0.358 0.000 1.059 177 S CB 1.044 64.466 63.200 0.369 0.000 1.008 177 S HN 0.821 nan 8.310 nan 0.000 0.478 178 T N 5.151 119.899 114.554 0.324 0.000 2.786 178 T HA 0.454 4.800 4.350 -0.007 0.000 0.283 178 T C -0.907 173.740 174.700 -0.088 0.000 0.992 178 T CA -0.411 61.776 62.100 0.145 0.000 0.954 178 T CB 1.066 69.979 68.868 0.076 0.000 0.934 178 T HN 0.550 nan 8.240 nan 0.000 0.440 179 L N 3.923 124.877 121.223 -0.449 0.000 2.282 179 L HA 0.582 4.917 4.340 -0.007 0.000 0.288 179 L C -0.220 176.439 176.870 -0.352 0.000 1.033 179 L CA 0.169 54.604 54.840 -0.674 0.000 0.807 179 L CB 1.133 42.307 42.059 -1.474 0.000 1.209 179 L HN 0.575 nan 8.230 nan 0.000 0.423 180 T N 6.722 121.147 114.554 -0.215 0.000 2.756 180 T HA 0.622 4.968 4.350 -0.007 0.000 0.290 180 T C -0.318 174.330 174.700 -0.087 0.000 0.985 180 T CA -0.291 61.731 62.100 -0.130 0.000 0.955 180 T CB 0.510 69.329 68.868 -0.081 0.000 0.930 180 T HN 0.431 nan 8.240 nan 0.000 0.451 181 L N 2.132 123.318 121.223 -0.061 0.000 2.354 181 L HA 0.620 4.956 4.340 -0.007 0.000 0.264 181 L C 0.739 177.622 176.870 0.022 0.000 1.008 181 L CA -1.262 53.586 54.840 0.015 0.000 0.819 181 L CB 2.055 44.178 42.059 0.106 0.000 1.339 181 L HN 0.656 nan 8.230 nan 0.000 0.420 182 S N -0.148 115.583 115.700 0.052 0.000 2.579 182 S HA 0.088 4.554 4.470 -0.007 0.000 0.275 182 S C 0.852 175.507 174.600 0.092 0.000 1.345 182 S CA -0.417 57.814 58.200 0.051 0.000 1.031 182 S CB 1.278 64.509 63.200 0.051 0.000 0.892 182 S HN 0.786 nan 8.310 nan 0.000 0.529 183 K N 1.428 121.872 120.400 0.073 0.000 2.063 183 K HA -0.182 4.134 4.320 -0.007 0.000 0.208 183 K C 2.257 178.947 176.600 0.150 0.000 1.048 183 K CA 1.450 57.806 56.287 0.116 0.000 0.928 183 K CB -0.943 31.600 32.500 0.071 0.000 0.713 183 K HN 0.802 nan 8.250 nan 0.000 0.442 184 A N 1.746 124.624 122.820 0.096 0.000 1.892 184 A HA -0.236 4.079 4.320 -0.007 0.000 0.218 184 A C 1.734 179.372 177.584 0.091 0.000 1.188 184 A CA 2.259 54.340 52.037 0.074 0.000 0.631 184 A CB -0.727 18.301 19.000 0.048 0.000 0.822 184 A HN 0.434 nan 8.150 nan 0.000 0.447 185 D N -2.008 118.471 120.400 0.131 0.000 2.117 185 D HA -0.127 4.508 4.640 -0.007 0.000 0.198 185 D C 1.701 178.181 176.300 0.300 0.000 0.982 185 D CA 1.467 55.582 54.000 0.192 0.000 0.828 185 D CB -0.512 40.406 40.800 0.196 0.000 0.967 185 D HN 0.587 nan 8.370 nan 0.000 0.464 186 Y N 1.983 122.387 120.300 0.174 0.000 2.165 186 Y HA -0.199 4.347 4.550 -0.006 0.000 0.286 186 Y C 1.899 177.933 175.900 0.223 0.000 1.155 186 Y CA 1.499 59.727 58.100 0.213 0.000 1.164 186 Y CB 0.082 38.569 38.460 0.044 0.000 0.978 186 Y HN -0.127 nan 8.280 nan 0.000 0.513 187 E N 0.235 120.472 120.200 0.063 0.000 2.274 187 E HA -0.128 4.218 4.350 -0.007 0.000 0.194 187 E C 1.898 178.447 176.600 -0.086 0.000 0.996 187 E CA 0.759 57.132 56.400 -0.045 0.000 0.840 187 E CB -0.154 29.566 29.700 0.033 0.000 0.772 187 E HN 0.543 nan 8.360 nan 0.000 0.491 188 K N -0.067 120.265 120.400 -0.114 0.000 2.288 188 K HA -0.025 4.291 4.320 -0.007 0.000 0.201 188 K C 0.231 176.533 176.600 -0.496 0.000 1.048 188 K CA 0.579 56.676 56.287 -0.316 0.000 0.956 188 K CB 0.146 32.382 32.500 -0.441 0.000 0.746 188 K HN 0.210 nan 8.250 nan 0.000 0.461 189 H N -1.757 117.289 119.070 -0.040 0.000 2.731 189 H HA 0.150 4.701 4.556 -0.007 0.000 0.368 189 H C 0.475 175.738 175.328 -0.110 0.000 1.168 189 H CA -0.718 55.263 56.048 -0.112 0.000 1.181 189 H CB 2.101 31.740 29.762 -0.204 0.000 1.743 189 H HN -0.273 nan 8.280 nan 0.000 0.547 190 K N 0.370 120.744 120.400 -0.044 0.000 2.273 190 K HA 0.222 4.538 4.320 -0.007 0.000 0.206 190 K C -0.520 176.021 176.600 -0.099 0.000 1.072 190 K CA 0.422 56.692 56.287 -0.028 0.000 0.953 190 K CB 0.474 32.959 32.500 -0.025 0.000 1.043 190 K HN 0.334 nan 8.250 nan 0.000 0.477 191 V N 2.884 122.635 119.914 -0.271 0.000 2.406 191 V HA 0.296 4.412 4.120 -0.007 0.000 0.272 191 V C -1.049 174.713 176.094 -0.553 0.000 1.043 191 V CA -0.564 61.567 62.300 -0.281 0.000 0.915 191 V CB 0.568 32.285 31.823 -0.175 0.000 0.988 191 V HN 0.133 nan 8.190 nan 0.000 0.466 192 Y N 3.024 123.077 120.300 -0.412 0.000 2.328 192 Y HA 0.733 5.279 4.550 -0.007 0.000 0.336 192 Y C 0.309 176.091 175.900 -0.197 0.000 0.960 192 Y CA -0.479 57.409 58.100 -0.353 0.000 1.134 192 Y CB 2.011 40.072 38.460 -0.665 0.000 1.166 192 Y HN 0.713 nan 8.280 nan 0.000 0.464 193 A N 2.179 125.070 122.820 0.119 0.000 2.422 193 A HA 0.636 4.952 4.320 -0.007 0.000 0.302 193 A C -1.481 176.061 177.584 -0.069 0.000 1.041 193 A CA -0.721 51.332 52.037 0.026 0.000 0.708 193 A CB 0.980 19.953 19.000 -0.046 0.000 1.257 193 A HN 0.847 nan 8.150 nan 0.000 0.414 194 c N 2.285 120.716 118.600 -0.281 0.000 2.298 194 c HA 0.721 5.287 4.570 -0.007 0.000 0.323 194 c C -0.148 173.714 174.090 -0.379 0.000 1.284 194 c CA -0.307 55.629 56.329 -0.654 0.000 1.577 194 c CB -0.149 41.884 42.510 -0.796 0.000 2.249 194 c HN 0.914 nan 8.230 nan 0.000 0.497 195 E N 4.524 124.514 120.200 -0.351 0.000 2.158 195 E HA 0.628 4.974 4.350 -0.007 0.000 0.271 195 E C -1.420 175.049 176.600 -0.219 0.000 0.911 195 E CA -0.394 55.871 56.400 -0.224 0.000 0.767 195 E CB 1.512 31.118 29.700 -0.157 0.000 1.120 195 E HN 0.637 nan 8.360 nan 0.000 0.405 196 V N 4.039 123.841 119.914 -0.186 0.000 2.448 196 V HA 0.340 4.455 4.120 -0.007 0.000 0.295 196 V C -0.309 175.709 176.094 -0.127 0.000 1.025 196 V CA -0.638 61.555 62.300 -0.179 0.000 0.859 196 V CB 1.965 33.661 31.823 -0.212 0.000 0.988 196 V HN 0.737 nan 8.190 nan 0.000 0.431 197 T N 4.239 118.730 114.554 -0.105 0.000 2.779 197 T HA 0.634 4.980 4.350 -0.007 0.000 0.280 197 T C -0.952 173.727 174.700 -0.035 0.000 0.987 197 T CA -0.342 61.716 62.100 -0.069 0.000 0.966 197 T CB 0.724 69.549 68.868 -0.071 0.000 0.933 197 T HN 0.859 nan 8.240 nan 0.000 0.442 198 H N 0.924 119.917 119.070 -0.129 0.000 3.038 198 H HA 0.278 4.830 4.556 -0.007 0.000 0.362 198 H C 0.795 176.082 175.328 -0.067 0.000 1.167 198 H CA -0.503 55.471 56.048 -0.124 0.000 1.197 198 H CB 1.522 31.170 29.762 -0.190 0.000 1.840 198 H HN 0.500 nan 8.280 nan 0.000 0.540 199 Q N 2.260 121.709 119.800 -0.584 0.000 2.248 199 Q HA -0.090 4.246 4.340 -0.007 0.000 0.208 199 Q C 1.649 177.624 176.000 -0.042 0.000 0.984 199 Q CA 1.608 57.244 55.803 -0.279 0.000 0.875 199 Q CB 0.066 28.613 28.738 -0.320 0.000 0.910 199 Q HN 0.834 nan 8.270 nan 0.000 0.433 200 G N -0.563 108.354 108.800 0.196 0.000 2.813 200 G HA2 0.123 4.079 3.960 -0.007 0.000 0.209 200 G HA3 0.123 4.079 3.960 -0.007 0.000 0.209 200 G C 0.216 175.198 174.900 0.136 0.000 1.150 200 G CA -0.055 45.187 45.100 0.238 0.000 0.785 200 G HN 0.067 nan 8.290 nan 0.000 0.535 201 L N 0.794 122.080 121.223 0.104 0.000 2.329 201 L HA 0.274 4.610 4.340 -0.007 0.000 0.279 201 L C 1.669 178.545 176.870 0.010 0.000 1.014 201 L CA -0.610 54.253 54.840 0.039 0.000 0.814 201 L CB 2.152 44.222 42.059 0.018 0.000 1.257 201 L HN 0.130 nan 8.230 nan 0.000 0.424 202 S N 0.091 115.791 115.700 0.000 0.000 2.402 202 S HA -0.017 4.449 4.470 -0.007 0.000 0.229 202 S C 0.693 175.283 174.600 -0.017 0.000 1.021 202 S CA 0.547 58.743 58.200 -0.008 0.000 0.974 202 S CB -0.159 63.037 63.200 -0.007 0.000 0.800 202 S HN 0.727 nan 8.310 nan 0.000 0.484 203 S N 0.135 115.821 115.700 -0.022 0.000 2.638 203 S HA 0.713 5.179 4.470 -0.007 0.000 0.274 203 S C -3.505 171.071 174.600 -0.039 0.000 1.157 203 S CA -1.700 56.482 58.200 -0.031 0.000 0.826 203 S CB 0.848 64.030 63.200 -0.030 0.000 1.139 203 S HN 0.038 nan 8.310 nan 0.000 0.474 204 P HA 0.343 nan 4.420 nan 0.000 0.269 204 P C -1.128 176.128 177.300 -0.072 0.000 1.209 204 P CA -0.407 62.654 63.100 -0.064 0.000 0.776 204 P CB 0.420 32.078 31.700 -0.069 0.000 0.876 205 V N 3.092 122.951 119.914 -0.092 0.000 2.435 205 V HA 0.359 4.475 4.120 -0.007 0.000 0.290 205 V C 0.147 176.168 176.094 -0.122 0.000 1.030 205 V CA -0.120 62.118 62.300 -0.102 0.000 0.881 205 V CB 1.802 33.555 31.823 -0.116 0.000 0.983 205 V HN 0.520 nan 8.190 nan 0.000 0.445 206 T N 5.471 119.960 114.554 -0.108 0.000 2.792 206 T HA 0.484 4.830 4.350 -0.007 0.000 0.280 206 T C -0.473 174.166 174.700 -0.101 0.000 0.990 206 T CA -0.806 61.226 62.100 -0.114 0.000 0.960 206 T CB 1.128 69.940 68.868 -0.093 0.000 0.939 206 T HN 0.398 nan 8.240 nan 0.000 0.439 207 K N 2.475 122.809 120.400 -0.110 0.000 2.221 207 K HA 0.732 5.048 4.320 -0.007 0.000 0.258 207 K C -0.209 176.386 176.600 -0.008 0.000 0.944 207 K CA -0.641 55.607 56.287 -0.064 0.000 0.823 207 K CB 1.992 34.440 32.500 -0.087 0.000 1.113 207 K HN 0.810 nan 8.250 nan 0.000 0.431 208 S N 1.353 117.083 115.700 0.050 0.000 2.638 208 S HA 0.830 5.295 4.470 -0.007 0.000 0.274 208 S C -0.844 173.882 174.600 0.211 0.000 1.157 208 S CA -0.897 57.351 58.200 0.081 0.000 0.826 208 S CB 1.230 64.427 63.200 -0.005 0.000 1.139 208 S HN 0.492 nan 8.310 nan 0.000 0.474 209 F N -0.862 119.179 119.950 0.152 0.000 2.643 209 F HA 0.697 5.220 4.527 -0.007 0.000 0.314 209 F C -1.192 174.720 175.800 0.187 0.000 1.096 209 F CA -1.144 56.944 58.000 0.145 0.000 0.953 209 F CB 1.062 40.149 39.000 0.145 0.000 1.345 209 F HN 0.650 nan 8.300 nan 0.000 0.468 210 N N 1.400 120.289 118.700 0.315 0.000 2.408 210 N HA 0.297 5.032 4.740 -0.007 0.000 0.280 210 N C -1.074 174.671 175.510 0.392 0.000 1.002 210 N CA -1.012 52.170 53.050 0.219 0.000 0.907 210 N CB 1.604 40.171 38.487 0.135 0.000 1.161 210 N HN 0.570 nan 8.380 nan 0.000 0.488 211 R N 2.379 123.092 120.500 0.355 0.000 2.504 211 R HA 0.147 4.483 4.340 -0.007 0.000 0.291 211 R C 0.505 176.921 176.300 0.193 0.000 0.974 211 R CA 0.879 57.171 56.100 0.320 0.000 1.077 211 R CB -0.270 30.060 30.300 0.050 0.000 0.926 211 R HN 0.829 nan 8.270 nan 0.000 0.407 212 G N 0.000 108.912 108.800 0.187 0.000 5.446 212 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 212 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 212 G CA 0.000 45.171 45.100 0.118 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925