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 3idy_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG VVQPGRSLRL ScAASGFTFR NYAMHWVRQA PGKGLEWVAL DATA SEQUENCE IYDGRNKYYA DSVKGRFSIS RDNSKNTLYL ELRAEDTAVY YcARDIGLKP DATA SEQUENCE DYWGQGALVT VSSASTKGPS VFPLAPSSXX TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK AEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.954 176.000 -0.076 0.000 1.003 1 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 V N 1.900 121.689 119.914 -0.209 0.000 2.425 2 V HA 0.102 4.219 4.120 -0.004 0.000 0.276 2 V C 0.198 176.127 176.094 -0.276 0.000 1.017 2 V CA 0.631 62.699 62.300 -0.387 0.000 1.062 2 V CB 0.402 31.538 31.823 -1.146 0.000 0.997 2 V HN 0.406 nan 8.190 nan 0.000 0.476 3 Q N 5.011 124.763 119.800 -0.080 0.000 2.372 3 Q HA 0.702 5.040 4.340 -0.004 0.000 0.273 3 Q C -1.317 174.714 176.000 0.051 0.000 1.078 3 Q CA -0.739 55.056 55.803 -0.013 0.000 0.806 3 Q CB 2.985 31.728 28.738 0.010 0.000 1.332 3 Q HN 0.623 nan 8.270 nan 0.000 0.435 4 L N 2.267 123.520 121.223 0.051 0.000 2.415 4 L HA 0.519 4.856 4.340 -0.004 0.000 0.268 4 L C -1.029 175.880 176.870 0.065 0.000 0.984 4 L CA -0.860 54.020 54.840 0.066 0.000 0.853 4 L CB 1.751 43.842 42.059 0.054 0.000 1.215 4 L HN 0.296 nan 8.230 nan 0.000 0.419 5 V N 1.809 121.750 119.914 0.045 0.000 2.347 5 V HA 0.334 4.451 4.120 -0.004 0.000 0.280 5 V C 0.026 176.156 176.094 0.060 0.000 1.021 5 V CA -0.773 61.558 62.300 0.052 0.000 0.847 5 V CB 1.341 33.182 31.823 0.031 0.000 0.990 5 V HN 0.619 nan 8.190 nan 0.000 0.444 6 E N 2.790 123.049 120.200 0.099 0.000 2.343 6 E HA 0.649 4.996 4.350 -0.004 0.000 0.269 6 E C -0.035 176.625 176.600 0.099 0.000 1.047 6 E CA -0.058 56.430 56.400 0.145 0.000 0.874 6 E CB 1.203 31.034 29.700 0.217 0.000 1.033 6 E HN 0.888 nan 8.360 nan 0.000 0.409 7 S N -0.119 115.640 115.700 0.098 0.000 2.537 7 S HA 0.717 5.184 4.470 -0.004 0.000 0.270 7 S C 0.335 174.962 174.600 0.045 0.000 1.142 7 S CA -0.599 57.635 58.200 0.057 0.000 0.870 7 S CB 1.746 64.970 63.200 0.040 0.000 1.112 7 S HN 0.932 nan 8.310 nan 0.000 0.466 8 G N 0.137 108.950 108.800 0.022 0.000 2.143 8 G HA2 0.131 4.089 3.960 -0.004 0.000 0.175 8 G HA3 0.131 4.089 3.960 -0.004 0.000 0.175 8 G C 0.482 175.367 174.900 -0.025 0.000 1.004 8 G CA -0.167 44.931 45.100 -0.003 0.000 0.671 8 G HN 1.362 nan 8.290 nan 0.000 0.512 9 G N -0.779 108.016 108.800 -0.007 0.000 2.651 9 G HA2 0.801 4.758 3.960 -0.004 0.000 0.260 9 G HA3 0.801 4.758 3.960 -0.004 0.000 0.260 9 G C 0.796 175.697 174.900 0.002 0.000 1.216 9 G CA 1.082 46.176 45.100 -0.010 0.000 0.913 9 G HN 1.815 nan 8.290 nan 0.000 0.535 10 G N -2.264 106.545 108.800 0.014 0.000 2.291 10 G HA2 0.395 4.353 3.960 -0.004 0.000 0.249 10 G HA3 0.395 4.353 3.960 -0.004 0.000 0.249 10 G C -0.997 173.941 174.900 0.064 0.000 1.340 10 G CA -0.058 45.069 45.100 0.045 0.000 1.017 10 G HN 1.310 nan 8.290 nan 0.000 0.470 11 V N -0.514 119.454 119.914 0.090 0.000 2.975 11 V HA 0.899 5.017 4.120 -0.004 0.000 0.318 11 V C 0.012 176.145 176.094 0.065 0.000 1.077 11 V CA -0.314 62.056 62.300 0.115 0.000 1.000 11 V CB 1.437 33.370 31.823 0.185 0.000 1.066 11 V HN 1.915 nan 8.190 nan 0.000 0.452 12 V N 2.626 122.579 119.914 0.064 0.000 2.851 12 V HA 0.357 4.475 4.120 -0.004 0.000 0.290 12 V C -0.926 175.192 176.094 0.040 0.000 1.330 12 V CA -0.547 61.772 62.300 0.031 0.000 0.944 12 V CB 2.167 33.987 31.823 -0.005 0.000 1.090 12 V HN 1.087 nan 8.190 nan 0.000 0.436 13 Q N 6.464 126.281 119.800 0.028 0.000 2.293 13 Q HA 0.542 4.880 4.340 -0.004 0.000 0.251 13 Q C -2.564 173.452 176.000 0.026 0.000 0.930 13 Q CA -1.969 53.852 55.803 0.029 0.000 0.893 13 Q CB 0.734 29.482 28.738 0.017 0.000 1.215 13 Q HN 0.514 nan 8.270 nan 0.000 0.425 14 P HA -0.107 nan 4.420 nan 0.000 0.253 14 P C 0.582 177.897 177.300 0.025 0.000 1.159 14 P CA 1.809 64.930 63.100 0.035 0.000 0.779 14 P CB 0.035 31.757 31.700 0.036 0.000 0.745 15 G N 2.695 111.510 108.800 0.025 0.000 2.391 15 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.204 15 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.204 15 G C 0.565 175.470 174.900 0.007 0.000 1.012 15 G CA -0.557 44.553 45.100 0.018 0.000 0.651 15 G HN 0.413 nan 8.290 nan 0.000 0.494 16 R N 1.268 121.768 120.500 0.001 0.000 2.828 16 R HA 0.681 5.019 4.340 -0.004 0.000 0.270 16 R C 0.770 177.052 176.300 -0.029 0.000 1.244 16 R CA 0.687 56.779 56.100 -0.013 0.000 1.143 16 R CB -0.040 30.251 30.300 -0.014 0.000 1.128 16 R HN 0.867 nan 8.270 nan 0.000 0.587 17 S N -1.027 114.642 115.700 -0.050 0.000 2.595 17 S HA 0.747 5.214 4.470 -0.004 0.000 0.281 17 S C -0.658 173.875 174.600 -0.112 0.000 1.117 17 S CA -0.925 57.223 58.200 -0.088 0.000 0.873 17 S CB 1.959 65.109 63.200 -0.084 0.000 1.108 17 S HN 0.445 nan 8.310 nan 0.000 0.477 18 L N 0.747 121.866 121.223 -0.174 0.000 2.466 18 L HA 0.699 5.037 4.340 -0.004 0.000 0.258 18 L C -1.192 175.534 176.870 -0.241 0.000 0.973 18 L CA -0.723 54.007 54.840 -0.183 0.000 0.826 18 L CB 2.232 44.175 42.059 -0.193 0.000 1.372 18 L HN 0.978 nan 8.230 nan 0.000 0.409 19 R N 3.656 124.045 120.500 -0.185 0.000 2.451 19 R HA 0.657 4.995 4.340 -0.004 0.000 0.307 19 R C -1.962 174.262 176.300 -0.127 0.000 0.965 19 R CA -0.558 55.438 56.100 -0.174 0.000 0.865 19 R CB 1.188 31.423 30.300 -0.108 0.000 1.174 19 R HN 0.502 nan 8.270 nan 0.000 0.455 20 L N 2.104 123.203 121.223 -0.207 0.000 2.360 20 L HA 0.583 4.920 4.340 -0.004 0.000 0.271 20 L C -0.037 176.871 176.870 0.062 0.000 1.057 20 L CA -0.381 54.380 54.840 -0.131 0.000 0.803 20 L CB 1.996 43.865 42.059 -0.316 0.000 1.207 20 L HN 0.600 nan 8.230 nan 0.000 0.445 21 S N -0.897 114.890 115.700 0.144 0.000 2.671 21 S HA 0.631 5.099 4.470 -0.004 0.000 0.299 21 S C -1.382 173.315 174.600 0.162 0.000 1.116 21 S CA -0.631 57.635 58.200 0.109 0.000 0.912 21 S CB 2.000 65.213 63.200 0.022 0.000 1.130 21 S HN 0.690 nan 8.310 nan 0.000 0.501 22 c N 2.593 121.191 118.600 -0.004 0.000 2.789 22 c HA 0.706 5.274 4.570 -0.004 0.000 0.324 22 c C 0.146 174.154 174.090 -0.138 0.000 1.042 22 c CA -0.572 55.744 56.329 -0.022 0.000 1.396 22 c CB -1.261 41.205 42.510 -0.074 0.000 1.870 22 c HN 0.958 nan 8.230 nan 0.000 0.470 23 A N 4.550 127.308 122.820 -0.102 0.000 2.545 23 A HA 0.586 4.903 4.320 -0.004 0.000 0.297 23 A C 0.725 178.246 177.584 -0.104 0.000 1.340 23 A CA 0.523 52.476 52.037 -0.140 0.000 1.016 23 A CB -0.197 18.752 19.000 -0.085 0.000 1.122 23 A HN 1.556 nan 8.150 nan 0.000 0.537 24 A N 3.088 125.802 122.820 -0.176 0.000 2.316 24 A HA 0.768 5.085 4.320 -0.004 0.000 0.284 24 A C 0.497 178.025 177.584 -0.094 0.000 1.115 24 A CA 0.240 52.271 52.037 -0.010 0.000 0.812 24 A CB 0.375 19.476 19.000 0.168 0.000 1.064 24 A HN 1.826 nan 8.150 nan 0.000 0.489 25 S N -0.324 115.404 115.700 0.046 0.000 2.565 25 S HA 0.687 5.155 4.470 -0.004 0.000 0.269 25 S C 0.212 174.878 174.600 0.110 0.000 1.153 25 S CA -0.016 58.168 58.200 -0.026 0.000 0.835 25 S CB 1.059 64.243 63.200 -0.027 0.000 1.122 25 S HN 2.578 nan 8.310 nan 0.000 0.462 26 G N 0.268 109.092 108.800 0.040 0.000 2.132 26 G HA2 0.038 3.996 3.960 -0.004 0.000 0.234 26 G HA3 0.038 3.996 3.960 -0.004 0.000 0.234 26 G C -0.269 174.751 174.900 0.201 0.000 0.989 26 G CA 0.441 45.593 45.100 0.086 0.000 0.676 26 G HN 2.168 nan 8.290 nan 0.000 0.522 27 F N -2.631 117.281 119.950 -0.063 0.000 2.680 27 F HA 0.576 5.101 4.527 -0.005 0.000 0.315 27 F C -0.248 175.583 175.800 0.052 0.000 1.099 27 F CA -0.916 57.053 58.000 -0.053 0.000 1.033 27 F CB 0.235 39.106 39.000 -0.214 0.000 1.285 27 F HN 0.070 nan 8.300 nan 0.000 0.457 28 T N 4.703 119.281 114.554 0.039 0.000 2.708 28 T HA -0.049 4.298 4.350 -0.004 0.000 0.257 28 T C 0.872 175.559 174.700 -0.022 0.000 1.002 28 T CA 0.675 62.782 62.100 0.012 0.000 1.269 28 T CB -0.627 68.315 68.868 0.122 0.000 0.966 28 T HN 0.605 nan 8.240 nan 0.000 0.534 29 F N 4.508 124.191 119.950 -0.446 0.000 2.171 29 F HA -0.105 4.418 4.527 -0.005 0.000 0.300 29 F C 2.224 178.037 175.800 0.022 0.000 1.090 29 F CA 1.110 58.874 58.000 -0.393 0.000 1.293 29 F CB 0.047 38.790 39.000 -0.427 0.000 1.013 29 F HN 0.523 nan 8.300 nan 0.000 0.486 30 R N -0.102 120.469 120.500 0.118 0.000 2.343 30 R HA 0.034 4.371 4.340 -0.004 0.000 0.202 30 R C 0.342 176.708 176.300 0.110 0.000 1.023 30 R CA 0.838 57.003 56.100 0.110 0.000 1.084 30 R CB -0.728 29.666 30.300 0.156 0.000 0.956 30 R HN 0.251 nan 8.270 nan 0.000 0.478 31 N N -0.607 118.134 118.700 0.069 0.000 2.193 31 N HA 0.090 4.828 4.740 -0.004 0.000 0.210 31 N C -1.057 174.314 175.510 -0.233 0.000 1.215 31 N CA 0.168 53.175 53.050 -0.072 0.000 0.901 31 N CB 0.490 38.901 38.487 -0.127 0.000 1.060 31 N HN 0.131 nan 8.380 nan 0.000 0.508 32 Y N 0.645 120.916 120.300 -0.050 0.000 2.446 32 Y HA 0.672 5.220 4.550 -0.005 0.000 0.338 32 Y C 0.377 176.213 175.900 -0.105 0.000 1.055 32 Y CA -1.471 56.603 58.100 -0.044 0.000 1.101 32 Y CB 1.298 39.788 38.460 0.050 0.000 1.221 32 Y HN -0.151 nan 8.280 nan 0.000 0.460 33 A N 4.037 126.899 122.820 0.069 0.000 2.371 33 A HA 0.630 4.947 4.320 -0.004 0.000 0.257 33 A C -0.434 177.091 177.584 -0.098 0.000 1.089 33 A CA -0.381 51.641 52.037 -0.026 0.000 0.794 33 A CB 0.184 19.156 19.000 -0.048 0.000 1.029 33 A HN 0.644 nan 8.150 nan 0.000 0.488 34 M N 2.105 121.600 119.600 -0.175 0.000 2.528 34 M HA 0.393 4.870 4.480 -0.004 0.000 0.321 34 M C -0.710 175.406 176.300 -0.307 0.000 1.153 34 M CA -0.216 54.967 55.300 -0.195 0.000 0.951 34 M CB 1.626 34.153 32.600 -0.122 0.000 1.705 34 M HN 0.737 nan 8.290 nan 0.000 0.451 35 H N 0.268 119.226 119.070 -0.187 0.000 2.524 35 H HA 0.373 4.927 4.556 -0.004 0.000 0.353 35 H C -1.417 173.728 175.328 -0.306 0.000 1.136 35 H CA -0.196 55.779 56.048 -0.123 0.000 1.193 35 H CB 1.578 31.289 29.762 -0.084 0.000 1.558 35 H HN 0.666 nan 8.280 nan 0.000 0.515 36 W N 2.147 123.472 121.300 0.042 0.000 2.475 36 W HA 0.474 5.132 4.660 -0.002 0.000 0.317 36 W C -0.661 175.861 176.519 0.004 0.000 1.046 36 W CA -0.504 56.869 57.345 0.046 0.000 1.215 36 W CB 1.548 31.039 29.460 0.051 0.000 1.335 36 W HN 0.144 nan 8.180 nan 0.000 0.471 37 V N 4.476 124.634 119.914 0.407 0.000 2.709 37 V HA 0.570 4.688 4.120 -0.004 0.000 0.308 37 V C -0.224 176.071 176.094 0.335 0.000 1.062 37 V CA -1.251 61.254 62.300 0.342 0.000 0.901 37 V CB 1.866 33.942 31.823 0.422 0.000 1.003 37 V HN 0.608 nan 8.190 nan 0.000 0.425 38 R N 3.150 123.712 120.500 0.103 0.000 2.873 38 R HA 0.841 5.178 4.340 -0.004 0.000 0.264 38 R C -0.950 175.335 176.300 -0.024 0.000 1.026 38 R CA -0.915 55.049 56.100 -0.227 0.000 1.002 38 R CB 2.185 32.004 30.300 -0.803 0.000 1.174 38 R HN 0.632 nan 8.270 nan 0.000 0.488 39 Q N 1.645 121.400 119.800 -0.074 0.000 2.483 39 Q HA 0.366 4.703 4.340 -0.004 0.000 0.245 39 Q C -1.308 174.689 176.000 -0.005 0.000 0.902 39 Q CA -0.509 55.314 55.803 0.035 0.000 0.767 39 Q CB 1.963 30.799 28.738 0.164 0.000 1.341 39 Q HN 0.886 nan 8.270 nan 0.000 0.453 40 A N 4.743 127.563 122.820 0.000 0.000 2.587 40 A HA 0.218 4.535 4.320 -0.004 0.000 0.235 40 A C -2.192 175.407 177.584 0.024 0.000 1.044 40 A CA -0.511 51.536 52.037 0.017 0.000 0.754 40 A CB -0.340 18.677 19.000 0.030 0.000 0.968 40 A HN 0.558 nan 8.150 nan 0.000 0.509 41 P HA 0.212 nan 4.420 nan 0.000 0.257 41 P C 1.036 178.350 177.300 0.025 0.000 1.189 41 P CA 1.893 65.005 63.100 0.021 0.000 0.780 41 P CB 0.250 31.962 31.700 0.020 0.000 0.772 42 G N 2.451 111.264 108.800 0.023 0.000 2.195 42 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.246 42 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.246 42 G C 0.250 175.163 174.900 0.023 0.000 0.984 42 G CA -0.056 45.057 45.100 0.022 0.000 0.633 42 G HN 0.507 nan 8.290 nan 0.000 0.525 43 K N 0.043 120.459 120.400 0.026 0.000 2.393 43 K HA 0.638 4.956 4.320 -0.004 0.000 0.241 43 K C 1.225 177.842 176.600 0.028 0.000 1.055 43 K CA -0.467 55.836 56.287 0.027 0.000 0.951 43 K CB 0.771 33.289 32.500 0.031 0.000 1.285 43 K HN 0.238 nan 8.250 nan 0.000 0.500 44 G N 0.231 109.049 108.800 0.029 0.000 2.553 44 G HA2 0.296 4.254 3.960 -0.004 0.000 0.278 44 G HA3 0.296 4.254 3.960 -0.004 0.000 0.278 44 G C -0.515 174.415 174.900 0.051 0.000 1.349 44 G CA -0.713 44.405 45.100 0.030 0.000 1.037 44 G HN 0.284 nan 8.290 nan 0.000 0.508 45 L N 0.066 121.325 121.223 0.059 0.000 2.292 45 L HA 0.419 4.756 4.340 -0.004 0.000 0.284 45 L C 0.187 177.142 176.870 0.142 0.000 1.065 45 L CA -0.245 54.661 54.840 0.109 0.000 0.806 45 L CB 1.468 43.589 42.059 0.103 0.000 1.175 45 L HN 0.548 nan 8.230 nan 0.000 0.431 46 E N 3.211 123.512 120.200 0.169 0.000 2.216 46 E HA 0.113 4.460 4.350 -0.004 0.000 0.260 46 E C -1.496 175.256 176.600 0.254 0.000 0.880 46 E CA -0.797 55.714 56.400 0.185 0.000 0.765 46 E CB 1.347 31.117 29.700 0.116 0.000 1.174 46 E HN 0.505 nan 8.360 nan 0.000 0.417 47 W N 5.956 127.327 121.300 0.118 0.000 2.303 47 W HA 0.159 4.817 4.660 -0.004 0.000 0.318 47 W C -0.294 176.319 176.519 0.156 0.000 1.362 47 W CA -0.019 57.408 57.345 0.138 0.000 1.234 47 W CB 0.890 30.409 29.460 0.100 0.000 1.248 47 W HN 0.379 nan 8.180 nan 0.000 0.546 48 V N 5.127 124.741 119.914 -0.500 0.000 2.599 48 V HA 0.432 4.549 4.120 -0.004 0.000 0.237 48 V C 0.805 176.357 176.094 -0.902 0.000 1.081 48 V CA 1.049 63.087 62.300 -0.438 0.000 1.107 48 V CB -0.544 31.280 31.823 0.002 0.000 0.808 48 V HN 0.689 nan 8.190 nan 0.000 0.486 49 A N -0.247 121.990 122.820 -0.971 0.000 2.606 49 A HA 0.796 5.113 4.320 -0.004 0.000 0.293 49 A C -1.978 175.410 177.584 -0.327 0.000 1.082 49 A CA -0.334 51.237 52.037 -0.778 0.000 0.685 49 A CB 2.043 20.763 19.000 -0.466 0.000 1.284 49 A HN 0.220 nan 8.150 nan 0.000 0.408 50 L N 1.072 122.287 121.223 -0.014 0.000 2.371 50 L HA 0.951 5.289 4.340 -0.004 0.000 0.262 50 L C -0.902 176.032 176.870 0.107 0.000 1.006 50 L CA -0.461 54.474 54.840 0.159 0.000 0.818 50 L CB 1.784 44.106 42.059 0.438 0.000 1.354 50 L HN 0.991 nan 8.230 nan 0.000 0.415 51 I N 0.875 121.473 120.570 0.048 0.000 3.493 51 I HA 0.351 4.518 4.170 -0.004 0.000 0.315 51 I C -0.178 175.976 176.117 0.062 0.000 1.202 51 I CA -0.635 60.717 61.300 0.087 0.000 0.943 51 I CB 1.966 40.011 38.000 0.074 0.000 1.349 51 I HN 0.853 nan 8.210 nan 0.000 0.480 52 Y N 0.377 120.654 120.300 -0.039 0.000 2.177 52 Y HA 0.037 4.585 4.550 -0.003 0.000 0.291 52 Y C 1.750 177.632 175.900 -0.030 0.000 1.117 52 Y CA 1.162 59.217 58.100 -0.075 0.000 1.114 52 Y CB -0.969 37.439 38.460 -0.088 0.000 1.017 52 Y HN 0.571 nan 8.280 nan 0.000 0.505 53 D N 0.039 119.820 120.400 -1.032 0.000 2.350 53 D HA 0.012 4.649 4.640 -0.004 0.000 0.216 53 D C 1.867 178.014 176.300 -0.255 0.000 0.968 53 D CA 1.195 54.799 54.000 -0.660 0.000 0.894 53 D CB -0.391 39.914 40.800 -0.824 0.000 0.909 53 D HN 0.751 nan 8.370 nan 0.000 0.520 54 G N 0.108 108.805 108.800 -0.172 0.000 2.195 54 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.246 54 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.246 54 G C 1.180 176.061 174.900 -0.032 0.000 0.984 54 G CA 0.300 45.377 45.100 -0.039 0.000 0.633 54 G HN 0.404 nan 8.290 nan 0.000 0.525 55 R N 0.563 121.014 120.500 -0.081 0.000 2.155 55 R HA -0.016 4.321 4.340 -0.004 0.000 0.215 55 R C 0.569 176.850 176.300 -0.032 0.000 1.123 55 R CA 1.236 57.305 56.100 -0.052 0.000 0.882 55 R CB -0.636 29.622 30.300 -0.070 0.000 0.789 55 R HN 0.404 nan 8.270 nan 0.000 0.452 56 N N 2.321 121.004 118.700 -0.029 0.000 2.411 56 N HA 0.000 4.738 4.740 -0.004 0.000 0.265 56 N C -0.920 174.536 175.510 -0.090 0.000 1.266 56 N CA 0.948 53.949 53.050 -0.081 0.000 0.889 56 N CB 0.394 38.911 38.487 0.050 0.000 1.069 56 N HN 0.142 nan 8.380 nan 0.000 0.476 57 K N 1.835 122.103 120.400 -0.219 0.000 2.259 57 K HA 0.498 4.816 4.320 -0.004 0.000 0.249 57 K C -1.146 175.303 176.600 -0.251 0.000 0.942 57 K CA -0.662 55.580 56.287 -0.074 0.000 0.816 57 K CB 1.552 34.134 32.500 0.137 0.000 1.155 57 K HN 0.380 nan 8.250 nan 0.000 0.428 58 Y N 0.810 121.185 120.300 0.125 0.000 2.406 58 Y HA 0.398 4.946 4.550 -0.003 0.000 0.340 58 Y C -0.956 175.048 175.900 0.172 0.000 0.975 58 Y CA -0.867 57.405 58.100 0.288 0.000 1.056 58 Y CB 1.312 39.976 38.460 0.341 0.000 1.210 58 Y HN 0.432 nan 8.280 nan 0.000 0.448 59 Y N 0.643 121.150 120.300 0.346 0.000 2.562 59 Y HA 0.780 5.330 4.550 -0.001 0.000 0.343 59 Y C 0.240 176.276 175.900 0.226 0.000 1.025 59 Y CA -1.638 56.540 58.100 0.129 0.000 1.082 59 Y CB 1.532 40.030 38.460 0.062 0.000 1.264 59 Y HN 0.704 nan 8.280 nan 0.000 0.478 60 A N 0.566 123.504 122.820 0.197 0.000 2.332 60 A HA 0.239 4.556 4.320 -0.004 0.000 0.258 60 A C 0.546 178.238 177.584 0.179 0.000 1.087 60 A CA -0.359 51.846 52.037 0.280 0.000 0.802 60 A CB 0.106 19.202 19.000 0.160 0.000 1.042 60 A HN 0.845 nan 8.150 nan 0.000 0.489 61 D N 0.554 121.050 120.400 0.160 0.000 2.310 61 D HA -0.051 4.587 4.640 -0.004 0.000 0.212 61 D C 1.415 177.734 176.300 0.031 0.000 0.965 61 D CA 1.551 55.605 54.000 0.090 0.000 0.879 61 D CB -0.043 40.809 40.800 0.087 0.000 0.921 61 D HN 0.414 nan 8.370 nan 0.000 0.510 62 S N -0.228 115.481 115.700 0.014 0.000 2.650 62 S HA 0.032 4.500 4.470 -0.004 0.000 0.219 62 S C 1.733 176.236 174.600 -0.162 0.000 0.960 62 S CA 0.173 58.346 58.200 -0.046 0.000 0.925 62 S CB 0.380 63.563 63.200 -0.027 0.000 0.775 62 S HN 0.336 nan 8.310 nan 0.000 0.525 63 V N -3.065 116.746 119.914 -0.172 0.000 3.363 63 V HA 0.373 4.491 4.120 -0.004 0.000 0.270 63 V C 0.160 176.161 176.094 -0.155 0.000 1.667 63 V CA -0.528 61.568 62.300 -0.340 0.000 1.034 63 V CB -0.532 30.923 31.823 -0.614 0.000 0.857 63 V HN 0.140 nan 8.190 nan 0.000 0.410 64 K N 2.289 122.645 120.400 -0.072 0.000 2.366 64 K HA 0.339 4.656 4.320 -0.004 0.000 0.272 64 K C 1.241 177.775 176.600 -0.111 0.000 1.151 64 K CA 1.475 57.703 56.287 -0.098 0.000 1.173 64 K CB -0.542 31.937 32.500 -0.035 0.000 0.853 64 K HN 1.059 nan 8.250 nan 0.000 0.473 65 G N 3.635 112.340 108.800 -0.157 0.000 2.184 65 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.206 65 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.206 65 G C 0.747 175.631 174.900 -0.026 0.000 0.995 65 G CA 0.157 45.198 45.100 -0.097 0.000 0.651 65 G HN 0.658 nan 8.290 nan 0.000 0.511 66 R N -1.451 119.070 120.500 0.035 0.000 2.276 66 R HA 0.422 4.759 4.340 -0.004 0.000 0.195 66 R C 0.174 176.717 176.300 0.406 0.000 0.908 66 R CA 0.097 56.307 56.100 0.182 0.000 1.083 66 R CB 0.400 30.814 30.300 0.190 0.000 1.182 66 R HN 0.209 nan 8.270 nan 0.000 0.608 67 F N 0.201 120.149 119.950 -0.003 0.000 2.432 67 F HA 0.485 5.008 4.527 -0.007 0.000 0.329 67 F C 0.247 176.138 175.800 0.152 0.000 1.076 67 F CA -1.725 56.312 58.000 0.062 0.000 1.018 67 F CB 1.937 41.012 39.000 0.125 0.000 1.201 67 F HN -0.293 nan 8.300 nan 0.000 0.489 68 S N 3.417 119.283 115.700 0.276 0.000 2.779 68 S HA 0.545 5.012 4.470 -0.004 0.000 0.293 68 S C -1.026 173.704 174.600 0.217 0.000 1.150 68 S CA -0.545 57.823 58.200 0.280 0.000 1.057 68 S CB 0.340 63.604 63.200 0.106 0.000 1.021 68 S HN 0.591 nan 8.310 nan 0.000 0.485 69 I N 4.993 125.738 120.570 0.292 0.000 2.440 69 I HA 0.701 4.868 4.170 -0.004 0.000 0.294 69 I C -0.099 176.147 176.117 0.216 0.000 0.995 69 I CA 0.277 61.691 61.300 0.190 0.000 1.306 69 I CB 1.346 39.389 38.000 0.072 0.000 1.407 69 I HN 0.877 nan 8.210 nan 0.000 0.501 70 S N 6.731 122.589 115.700 0.265 0.000 2.727 70 S HA 0.751 5.218 4.470 -0.004 0.000 0.278 70 S C -1.092 173.713 174.600 0.342 0.000 1.186 70 S CA -1.088 57.264 58.200 0.254 0.000 0.836 70 S CB 2.032 65.356 63.200 0.207 0.000 1.186 70 S HN 0.905 nan 8.310 nan 0.000 0.499 71 R N -0.295 120.404 120.500 0.331 0.000 2.664 71 R HA 0.571 4.908 4.340 -0.004 0.000 0.260 71 R C -2.660 173.829 176.300 0.315 0.000 1.062 71 R CA -0.590 55.730 56.100 0.367 0.000 0.902 71 R CB 1.058 31.584 30.300 0.377 0.000 1.258 71 R HN 0.587 nan 8.270 nan 0.000 0.465 72 D N 1.535 122.113 120.400 0.296 0.000 2.477 72 D HA 0.247 4.884 4.640 -0.004 0.000 0.239 72 D C -0.271 176.110 176.300 0.135 0.000 1.102 72 D CA -0.597 53.525 54.000 0.204 0.000 0.901 72 D CB 0.979 41.916 40.800 0.228 0.000 1.026 72 D HN 0.513 nan 8.370 nan 0.000 0.515 73 N N 1.052 119.872 118.700 0.200 0.000 2.635 73 N HA -0.071 4.667 4.740 -0.004 0.000 0.191 73 N C 0.819 176.394 175.510 0.109 0.000 1.155 73 N CA 0.394 53.590 53.050 0.243 0.000 0.927 73 N CB 0.292 38.917 38.487 0.229 0.000 0.976 73 N HN 0.246 nan 8.380 nan 0.000 0.448 74 S N -0.424 115.310 115.700 0.056 0.000 2.497 74 S HA 0.169 4.637 4.470 -0.004 0.000 0.221 74 S C 1.216 175.805 174.600 -0.019 0.000 1.037 74 S CA 0.168 58.382 58.200 0.023 0.000 0.920 74 S CB 0.580 63.798 63.200 0.030 0.000 0.800 74 S HN 0.240 nan 8.310 nan 0.000 0.505 75 K N 1.189 121.564 120.400 -0.043 0.000 2.399 75 K HA 0.257 4.575 4.320 -0.004 0.000 0.204 75 K C -0.589 175.872 176.600 -0.232 0.000 1.023 75 K CA -0.174 56.060 56.287 -0.088 0.000 1.127 75 K CB 0.143 32.629 32.500 -0.024 0.000 0.856 75 K HN 0.100 nan 8.250 nan 0.000 0.514 76 N N 1.629 120.128 118.700 -0.335 0.000 2.701 76 N HA -0.172 4.565 4.740 -0.004 0.000 0.250 76 N C -0.984 173.892 175.510 -1.057 0.000 1.046 76 N CA 1.626 54.220 53.050 -0.760 0.000 0.733 76 N CB -1.393 36.802 38.487 -0.487 0.000 0.973 76 N HN 0.382 nan 8.380 nan 0.000 0.541 77 T N -2.852 111.222 114.554 -0.801 0.000 2.856 77 T HA 0.651 4.999 4.350 -0.004 0.000 0.283 77 T C -0.225 174.097 174.700 -0.631 0.000 1.008 77 T CA -1.073 60.609 62.100 -0.697 0.000 0.997 77 T CB 2.493 71.011 68.868 -0.583 0.000 0.992 77 T HN 0.169 nan 8.240 nan 0.000 0.454 78 L N 2.638 123.599 121.223 -0.437 0.000 2.317 78 L HA 0.721 5.058 4.340 -0.004 0.000 0.281 78 L C -1.767 175.040 176.870 -0.106 0.000 1.024 78 L CA -0.755 54.049 54.840 -0.059 0.000 0.810 78 L CB 0.883 43.029 42.059 0.143 0.000 1.240 78 L HN 0.752 nan 8.230 nan 0.000 0.427 79 Y N 4.755 125.268 120.300 0.356 0.000 2.524 79 Y HA 0.721 5.269 4.550 -0.003 0.000 0.344 79 Y C -0.837 175.174 175.900 0.185 0.000 1.012 79 Y CA -0.889 57.358 58.100 0.245 0.000 1.068 79 Y CB 2.019 40.539 38.460 0.099 0.000 1.249 79 Y HN 0.521 nan 8.280 nan 0.000 0.468 80 L N 3.208 124.426 121.223 -0.008 0.000 2.568 80 L HA 0.417 4.754 4.340 -0.004 0.000 0.262 80 L C -0.863 175.761 176.870 -0.409 0.000 0.980 80 L CA -0.617 53.987 54.840 -0.393 0.000 0.882 80 L CB 1.094 42.382 42.059 -1.286 0.000 1.198 80 L HN 0.753 nan 8.230 nan 0.000 0.425 81 E N 5.081 125.127 120.200 -0.256 0.000 2.277 81 E HA 0.777 5.124 4.350 -0.004 0.000 0.274 81 E C -1.418 174.926 176.600 -0.428 0.000 1.022 81 E CA -0.737 55.489 56.400 -0.289 0.000 0.853 81 E CB 1.808 31.412 29.700 -0.161 0.000 1.086 81 E HN 0.611 nan 8.360 nan 0.000 0.397 82 L N 1.911 123.178 121.223 0.073 0.000 2.847 82 L HA 0.338 4.675 4.340 -0.004 0.000 0.261 82 L C -0.407 176.516 176.870 0.088 0.000 0.926 82 L CA -0.648 54.250 54.840 0.097 0.000 1.010 82 L CB 1.807 43.896 42.059 0.049 0.000 1.538 82 L HN 0.632 nan 8.230 nan 0.000 0.465 83 R N 1.139 121.702 120.500 0.106 0.000 2.606 83 R HA 0.663 5.001 4.340 -0.004 0.000 0.249 83 R C 0.955 177.309 176.300 0.090 0.000 1.127 83 R CA -0.209 55.941 56.100 0.083 0.000 1.133 83 R CB 0.789 31.134 30.300 0.073 0.000 1.243 83 R HN 0.718 nan 8.270 nan 0.000 0.558 84 A N 0.832 123.698 122.820 0.077 0.000 2.121 84 A HA -0.132 4.185 4.320 -0.004 0.000 0.218 84 A C 1.509 179.147 177.584 0.089 0.000 1.154 84 A CA 1.225 53.311 52.037 0.082 0.000 0.679 84 A CB -0.454 18.588 19.000 0.069 0.000 0.795 84 A HN 0.811 nan 8.150 nan 0.000 0.458 85 E N -0.751 119.501 120.200 0.087 0.000 2.474 85 E HA -0.039 4.309 4.350 -0.004 0.000 0.194 85 E C -0.084 176.583 176.600 0.111 0.000 1.041 85 E CA 0.463 56.913 56.400 0.084 0.000 0.874 85 E CB -0.125 29.614 29.700 0.065 0.000 0.914 85 E HN 0.364 nan 8.360 nan 0.000 0.498 86 D N 1.643 122.134 120.400 0.151 0.000 2.340 86 D HA -0.001 4.636 4.640 -0.004 0.000 0.220 86 D C -0.062 176.394 176.300 0.260 0.000 1.039 86 D CA 0.432 54.575 54.000 0.239 0.000 0.866 86 D CB 0.196 41.173 40.800 0.295 0.000 0.913 86 D HN -0.008 nan 8.370 nan 0.000 0.523 87 T N 1.619 116.279 114.554 0.177 0.000 2.759 87 T HA 0.433 4.780 4.350 -0.004 0.000 0.273 87 T C 0.211 174.995 174.700 0.141 0.000 0.938 87 T CA 0.035 62.232 62.100 0.162 0.000 1.197 87 T CB 0.240 69.184 68.868 0.126 0.000 0.887 87 T HN 0.107 nan 8.240 nan 0.000 0.540 88 A N 3.339 126.268 122.820 0.181 0.000 2.536 88 A HA 0.717 5.034 4.320 -0.004 0.000 0.293 88 A C -0.902 176.715 177.584 0.055 0.000 1.119 88 A CA -0.780 51.287 52.037 0.049 0.000 0.654 88 A CB 0.967 19.904 19.000 -0.106 0.000 1.291 88 A HN 0.482 nan 8.150 nan 0.000 0.439 89 V N 0.584 120.450 119.914 -0.081 0.000 2.509 89 V HA 0.403 4.520 4.120 -0.004 0.000 0.284 89 V C -1.224 174.710 176.094 -0.267 0.000 1.047 89 V CA 0.091 62.313 62.300 -0.131 0.000 0.952 89 V CB 0.699 32.387 31.823 -0.226 0.000 0.988 89 V HN 0.641 nan 8.190 nan 0.000 0.469 90 Y N 4.202 124.409 120.300 -0.155 0.000 2.345 90 Y HA 0.546 5.094 4.550 -0.004 0.000 0.331 90 Y C -0.342 175.622 175.900 0.107 0.000 0.959 90 Y CA -0.611 57.519 58.100 0.049 0.000 1.204 90 Y CB 1.077 39.587 38.460 0.085 0.000 1.135 90 Y HN 0.529 nan 8.280 nan 0.000 0.477 91 Y N 2.043 122.626 120.300 0.472 0.000 2.334 91 Y HA 0.487 5.034 4.550 -0.004 0.000 0.328 91 Y C 0.490 176.526 175.900 0.226 0.000 1.130 91 Y CA -1.265 57.069 58.100 0.391 0.000 1.163 91 Y CB 1.053 39.810 38.460 0.495 0.000 1.207 91 Y HN 0.658 nan 8.280 nan 0.000 0.471 92 c N 1.163 119.786 118.600 0.039 0.000 2.376 92 c HA 1.004 5.572 4.570 -0.004 0.000 0.335 92 c C -0.175 173.752 174.090 -0.270 0.000 1.229 92 c CA -0.676 55.350 56.329 -0.505 0.000 1.867 92 c CB -0.008 41.895 42.510 -1.010 0.000 2.319 92 c HN 1.013 nan 8.230 nan 0.000 0.515 93 A N 3.701 126.293 122.820 -0.380 0.000 2.475 93 A HA 0.829 5.147 4.320 -0.004 0.000 0.301 93 A C -0.599 176.838 177.584 -0.245 0.000 1.059 93 A CA -0.714 51.053 52.037 -0.450 0.000 0.710 93 A CB 1.125 19.474 19.000 -1.086 0.000 1.288 93 A HN 1.067 nan 8.150 nan 0.000 0.408 94 R N 1.266 121.636 120.500 -0.215 0.000 2.265 94 R HA 0.290 4.628 4.340 -0.004 0.000 0.314 94 R C -0.985 175.294 176.300 -0.035 0.000 1.053 94 R CA -0.322 55.685 56.100 -0.155 0.000 0.931 94 R CB 0.534 30.593 30.300 -0.400 0.000 1.024 94 R HN 0.810 nan 8.270 nan 0.000 0.457 95 D N 3.885 124.354 120.400 0.114 0.000 2.390 95 D HA 0.070 4.707 4.640 -0.004 0.000 0.249 95 D C 0.349 176.749 176.300 0.166 0.000 1.144 95 D CA -0.172 53.938 54.000 0.182 0.000 0.880 95 D CB 0.661 41.574 40.800 0.189 0.000 1.182 95 D HN 0.382 nan 8.370 nan 0.000 0.451 96 I N 2.811 123.438 120.570 0.095 0.000 2.932 96 I HA 0.049 4.217 4.170 -0.004 0.000 0.295 96 I C 1.808 178.012 176.117 0.144 0.000 1.227 96 I CA -0.113 61.252 61.300 0.107 0.000 1.429 96 I CB 0.296 38.316 38.000 0.035 0.000 1.339 96 I HN 0.491 nan 8.210 nan 0.000 0.589 97 G N 5.195 114.106 108.800 0.185 0.000 2.572 97 G HA2 0.126 4.083 3.960 -0.004 0.000 0.144 97 G HA3 0.126 4.083 3.960 -0.004 0.000 0.144 97 G C -0.259 174.623 174.900 -0.030 0.000 1.747 97 G CA -0.073 45.043 45.100 0.027 0.000 1.007 97 G HN 0.517 nan 8.290 nan 0.000 0.452 98 L N -0.158 121.032 121.223 -0.055 0.000 2.454 98 L HA 0.472 4.809 4.340 -0.004 0.000 0.258 98 L C 1.160 178.012 176.870 -0.030 0.000 1.025 98 L CA -0.482 54.329 54.840 -0.049 0.000 0.901 98 L CB 1.266 43.281 42.059 -0.074 0.000 1.210 98 L HN 0.241 nan 8.230 nan 0.000 0.457 99 K N 1.874 122.266 120.400 -0.013 0.000 2.021 99 K HA 0.215 4.532 4.320 -0.004 0.000 0.205 99 K C -1.297 175.294 176.600 -0.014 0.000 1.047 99 K CA 0.436 56.719 56.287 -0.006 0.000 0.943 99 K CB -1.224 31.276 32.500 0.000 0.000 0.725 99 K HN 0.450 nan 8.250 nan 0.000 0.439 100 P HA -0.044 nan 4.420 nan 0.000 0.266 100 P C -0.122 177.105 177.300 -0.122 0.000 1.193 100 P CA 0.529 63.443 63.100 -0.311 0.000 0.770 100 P CB 0.425 31.685 31.700 -0.734 0.000 0.836 101 D N -0.225 120.099 120.400 -0.128 0.000 2.932 101 D HA -0.015 4.622 4.640 -0.004 0.000 0.294 101 D C -0.255 175.961 176.300 -0.141 0.000 1.119 101 D CA 0.632 54.559 54.000 -0.122 0.000 0.980 101 D CB -0.699 39.986 40.800 -0.192 0.000 1.361 101 D HN 0.346 nan 8.370 nan 0.000 0.466 102 Y N -0.185 120.071 120.300 -0.073 0.000 2.330 102 Y HA 0.455 5.002 4.550 -0.005 0.000 0.336 102 Y C -0.379 175.517 175.900 -0.008 0.000 1.036 102 Y CA -0.993 57.102 58.100 -0.008 0.000 1.125 102 Y CB 1.079 39.434 38.460 -0.174 0.000 1.194 102 Y HN -0.098 nan 8.280 nan 0.000 0.469 103 W N 0.993 122.314 121.300 0.034 0.000 2.655 103 W HA 0.685 5.342 4.660 -0.004 0.000 0.358 103 W C 0.366 176.928 176.519 0.071 0.000 1.100 103 W CA -1.376 55.978 57.345 0.015 0.000 1.195 103 W CB 0.787 30.193 29.460 -0.090 0.000 1.403 103 W HN 0.639 nan 8.180 nan 0.000 0.589 104 G N 0.383 109.393 108.800 0.349 0.000 2.580 104 G HA2 0.200 4.157 3.960 -0.004 0.000 0.278 104 G HA3 0.200 4.157 3.960 -0.004 0.000 0.278 104 G C 0.178 175.308 174.900 0.383 0.000 1.212 104 G CA -0.420 44.850 45.100 0.282 0.000 0.939 104 G HN 0.407 nan 8.290 nan 0.000 0.513 105 Q N -0.233 119.727 119.800 0.267 0.000 2.415 105 Q HA 0.206 4.544 4.340 -0.004 0.000 0.206 105 Q C 1.229 177.385 176.000 0.260 0.000 0.946 105 Q CA 0.698 56.654 55.803 0.256 0.000 0.951 105 Q CB -0.016 28.808 28.738 0.143 0.000 1.026 105 Q HN 1.140 nan 8.270 nan 0.000 0.510 106 G N 0.359 109.296 108.800 0.230 0.000 2.712 106 G HA2 0.071 4.029 3.960 -0.004 0.000 0.686 106 G HA3 0.071 4.029 3.960 -0.004 0.000 0.686 106 G C -1.002 173.882 174.900 -0.028 0.000 1.321 106 G CA -0.531 44.494 45.100 -0.126 0.000 0.813 106 G HN 0.448 nan 8.290 nan 0.000 0.599 107 A N 1.202 124.001 122.820 -0.036 0.000 2.414 107 A HA 0.722 5.040 4.320 -0.004 0.000 0.286 107 A C -0.140 177.465 177.584 0.034 0.000 1.073 107 A CA -0.387 51.669 52.037 0.030 0.000 0.727 107 A CB 1.463 20.517 19.000 0.090 0.000 1.215 107 A HN 1.703 nan 8.150 nan 0.000 0.430 108 L N 3.522 124.749 121.223 0.007 0.000 2.361 108 L HA 0.478 4.815 4.340 -0.004 0.000 0.278 108 L C -1.018 175.878 176.870 0.044 0.000 1.113 108 L CA -0.212 54.640 54.840 0.019 0.000 0.849 108 L CB 1.014 43.058 42.059 -0.024 0.000 1.155 108 L HN 0.469 nan 8.230 nan 0.000 0.452 109 V N 4.166 124.139 119.914 0.100 0.000 2.444 109 V HA 0.350 4.467 4.120 -0.004 0.000 0.294 109 V C -0.123 176.032 176.094 0.102 0.000 1.022 109 V CA -0.406 61.936 62.300 0.071 0.000 0.850 109 V CB 2.204 34.028 31.823 0.002 0.000 0.992 109 V HN 0.778 nan 8.190 nan 0.000 0.426 110 T N 4.623 119.228 114.554 0.086 0.000 2.770 110 T HA 0.375 4.722 4.350 -0.004 0.000 0.283 110 T C -0.142 174.634 174.700 0.126 0.000 0.988 110 T CA -0.345 61.823 62.100 0.113 0.000 0.957 110 T CB 1.495 70.430 68.868 0.113 0.000 0.930 110 T HN 0.281 nan 8.240 nan 0.000 0.443 111 V N 3.865 123.853 119.914 0.124 0.000 2.267 111 V HA 0.449 4.566 4.120 -0.004 0.000 0.254 111 V C 0.378 176.545 176.094 0.122 0.000 1.144 111 V CA -0.134 62.231 62.300 0.108 0.000 0.992 111 V CB 0.043 31.925 31.823 0.098 0.000 1.199 111 V HN 0.902 nan 8.190 nan 0.000 0.493 112 S N 2.622 118.406 115.700 0.139 0.000 2.541 112 S HA 0.409 4.877 4.470 -0.004 0.000 0.280 112 S C 0.565 175.210 174.600 0.075 0.000 1.112 112 S CA -0.481 57.801 58.200 0.137 0.000 0.925 112 S CB 2.218 65.575 63.200 0.261 0.000 1.067 112 S HN 0.473 nan 8.310 nan 0.000 0.479 113 S N 2.441 118.158 115.700 0.029 0.000 2.763 113 S HA 0.437 4.904 4.470 -0.004 0.000 0.237 113 S C 0.476 175.042 174.600 -0.057 0.000 0.966 113 S CA -0.018 58.178 58.200 -0.006 0.000 1.017 113 S CB -0.468 62.728 63.200 -0.007 0.000 0.780 113 S HN 0.791 nan 8.310 nan 0.000 0.476 114 A N 1.702 124.459 122.820 -0.105 0.000 2.261 114 A HA 0.807 5.124 4.320 -0.004 0.000 0.323 114 A C 0.386 177.828 177.584 -0.236 0.000 1.107 114 A CA -0.660 51.220 52.037 -0.261 0.000 0.883 114 A CB 0.715 19.379 19.000 -0.560 0.000 1.251 114 A HN 0.410 nan 8.150 nan 0.000 0.502 115 S N -0.620 114.909 115.700 -0.286 0.000 2.638 115 S HA 0.641 5.108 4.470 -0.004 0.000 0.298 115 S C 0.240 174.758 174.600 -0.136 0.000 1.111 115 S CA 0.130 58.242 58.200 -0.148 0.000 1.027 115 S CB 1.104 64.245 63.200 -0.098 0.000 1.064 115 S HN 1.486 nan 8.310 nan 0.000 0.525 116 T N -0.384 114.200 114.554 0.049 0.000 2.813 116 T HA 0.507 4.854 4.350 -0.004 0.000 0.297 116 T C -0.401 174.352 174.700 0.087 0.000 1.036 116 T CA -0.436 61.775 62.100 0.184 0.000 1.044 116 T CB 0.422 69.405 68.868 0.192 0.000 0.993 116 T HN 0.733 nan 8.240 nan 0.000 0.535 117 K N 0.177 120.644 120.400 0.112 0.000 2.562 117 K HA 0.474 4.791 4.320 -0.004 0.000 0.267 117 K C -0.272 176.301 176.600 -0.045 0.000 0.938 117 K CA -0.556 55.755 56.287 0.039 0.000 0.840 117 K CB 2.051 34.593 32.500 0.070 0.000 1.390 117 K HN 1.018 nan 8.250 nan 0.000 0.428 118 G N 2.436 111.201 108.800 -0.058 0.000 2.448 118 G HA2 0.492 4.450 3.960 -0.004 0.000 0.285 118 G HA3 0.492 4.450 3.960 -0.004 0.000 0.285 118 G C -2.620 172.282 174.900 0.004 0.000 1.176 118 G CA -1.067 43.970 45.100 -0.105 0.000 0.852 118 G HN 0.224 nan 8.290 nan 0.000 0.530 119 P HA 0.309 nan 4.420 nan 0.000 0.285 119 P C -0.507 176.783 177.300 -0.018 0.000 1.259 119 P CA -0.406 62.748 63.100 0.090 0.000 0.794 119 P CB 1.582 33.292 31.700 0.017 0.000 0.940 120 S N 1.581 117.266 115.700 -0.025 0.000 2.438 120 S HA 0.342 4.809 4.470 -0.004 0.000 0.293 120 S C -0.030 174.228 174.600 -0.571 0.000 1.141 120 S CA -0.560 57.472 58.200 -0.280 0.000 1.080 120 S CB 0.330 63.431 63.200 -0.165 0.000 0.978 120 S HN 0.138 nan 8.310 nan 0.000 0.479 121 V N 5.285 124.819 119.914 -0.632 0.000 2.370 121 V HA 0.507 4.624 4.120 -0.004 0.000 0.279 121 V C -0.751 174.955 176.094 -0.646 0.000 1.029 121 V CA -0.409 61.603 62.300 -0.481 0.000 0.870 121 V CB 0.133 31.813 31.823 -0.238 0.000 0.984 121 V HN 0.736 nan 8.190 nan 0.000 0.451 122 F N 5.476 125.449 119.950 0.038 0.000 2.546 122 F HA 0.669 5.193 4.527 -0.004 0.000 0.320 122 F C -2.406 173.422 175.800 0.046 0.000 1.076 122 F CA -2.837 55.187 58.000 0.039 0.000 0.928 122 F CB 1.833 40.858 39.000 0.042 0.000 1.189 122 F HN 0.293 nan 8.300 nan 0.000 0.465 123 P HA 0.294 nan 4.420 nan 0.000 0.282 123 P C -1.175 176.218 177.300 0.155 0.000 1.249 123 P CA -0.392 62.805 63.100 0.162 0.000 0.806 123 P CB 0.903 32.681 31.700 0.130 0.000 0.984 124 L N 1.968 123.280 121.223 0.149 0.000 2.324 124 L HA 0.547 4.885 4.340 -0.004 0.000 0.274 124 L C 0.401 177.331 176.870 0.100 0.000 1.012 124 L CA -1.010 53.899 54.840 0.115 0.000 0.859 124 L CB 0.090 42.219 42.059 0.117 0.000 1.224 124 L HN 0.385 nan 8.230 nan 0.000 0.429 125 A N 5.562 128.429 122.820 0.078 0.000 2.286 125 A HA 0.846 5.163 4.320 -0.004 0.000 0.286 125 A C -1.847 175.761 177.584 0.039 0.000 1.097 125 A CA -0.824 51.252 52.037 0.065 0.000 0.821 125 A CB 0.054 19.092 19.000 0.064 0.000 1.076 125 A HN 0.553 nan 8.150 nan 0.000 0.490 126 P HA 0.278 nan 4.420 nan 0.000 0.321 126 P C 0.279 177.587 177.300 0.014 0.000 1.338 126 P CA 0.515 63.620 63.100 0.009 0.000 0.764 126 P CB 0.222 31.923 31.700 0.002 0.000 1.641 127 S N -3.554 112.151 115.700 0.010 0.000 2.873 127 S HA 0.608 5.075 4.470 -0.004 0.000 0.303 127 S C -0.723 173.883 174.600 0.010 0.000 1.222 127 S CA -0.651 57.556 58.200 0.011 0.000 0.923 127 S CB 0.581 63.785 63.200 0.007 0.000 1.286 127 S HN 0.220 nan 8.310 nan 0.000 0.571 132 S N -0.206 115.495 115.700 0.001 0.000 2.622 132 S HA 0.346 4.814 4.470 -0.004 0.000 0.236 132 S C 1.378 175.980 174.600 0.005 0.000 0.956 132 S CA 0.358 58.559 58.200 0.003 0.000 0.971 132 S CB -0.637 62.566 63.200 0.005 0.000 0.782 132 S HN 0.883 nan 8.310 nan 0.000 0.468 133 G N -0.679 108.123 108.800 0.003 0.000 3.519 133 G HA2 0.516 4.474 3.960 -0.004 0.000 0.269 133 G HA3 0.516 4.474 3.960 -0.004 0.000 0.269 133 G C 0.580 175.482 174.900 0.003 0.000 1.028 133 G CA 0.198 45.301 45.100 0.004 0.000 0.809 133 G HN 0.523 nan 8.290 nan 0.000 0.521 134 G N 0.281 109.082 108.800 0.001 0.000 2.543 134 G HA2 0.451 4.408 3.960 -0.004 0.000 0.202 134 G HA3 0.451 4.408 3.960 -0.004 0.000 0.202 134 G C 0.131 175.029 174.900 -0.003 0.000 1.897 134 G CA 0.684 45.783 45.100 -0.001 0.000 0.726 134 G HN 0.624 nan 8.290 nan 0.000 0.804 135 T N -1.558 112.991 114.554 -0.008 0.000 2.863 135 T HA 0.774 5.121 4.350 -0.004 0.000 0.285 135 T C -0.586 174.100 174.700 -0.023 0.000 1.009 135 T CA -0.047 62.043 62.100 -0.016 0.000 0.989 135 T CB 2.095 70.951 68.868 -0.020 0.000 1.004 135 T HN 1.100 nan 8.240 nan 0.000 0.455 136 A N 1.456 124.254 122.820 -0.037 0.000 2.413 136 A HA 0.959 5.276 4.320 -0.004 0.000 0.307 136 A C -0.354 177.182 177.584 -0.081 0.000 1.087 136 A CA -0.965 51.045 52.037 -0.045 0.000 0.750 136 A CB 1.413 20.393 19.000 -0.035 0.000 1.296 136 A HN 1.545 nan 8.150 nan 0.000 0.423 137 A N 1.068 123.845 122.820 -0.071 0.000 2.331 137 A HA 0.778 5.095 4.320 -0.004 0.000 0.320 137 A C -0.525 177.010 177.584 -0.081 0.000 1.138 137 A CA -0.412 51.571 52.037 -0.090 0.000 0.790 137 A CB 0.434 19.404 19.000 -0.050 0.000 1.206 137 A HN 1.866 nan 8.150 nan 0.000 0.470 138 L N 0.196 121.342 121.223 -0.128 0.000 2.194 138 L HA 1.121 5.459 4.340 -0.004 0.000 0.248 138 L C 0.278 177.157 176.870 0.014 0.000 1.071 138 L CA -0.194 54.612 54.840 -0.057 0.000 0.901 138 L CB 0.951 42.955 42.059 -0.091 0.000 1.497 138 L HN 1.491 nan 8.230 nan 0.000 0.442 139 G N -1.947 106.971 108.800 0.198 0.000 2.317 139 G HA2 0.469 4.426 3.960 -0.004 0.000 0.293 139 G HA3 0.469 4.426 3.960 -0.004 0.000 0.293 139 G C -1.761 173.368 174.900 0.382 0.000 1.287 139 G CA -0.101 45.258 45.100 0.432 0.000 0.850 139 G HN 0.886 nan 8.290 nan 0.000 0.515 140 c N -1.114 117.694 118.600 0.348 0.000 2.822 140 c HA 0.898 5.466 4.570 -0.004 0.000 0.341 140 c C -0.704 173.504 174.090 0.196 0.000 1.301 140 c CA -0.552 55.892 56.329 0.192 0.000 1.706 140 c CB 1.360 43.898 42.510 0.047 0.000 2.178 140 c HN 0.919 nan 8.230 nan 0.000 0.481 141 L N 1.672 123.007 121.223 0.187 0.000 2.471 141 L HA 0.586 4.924 4.340 -0.004 0.000 0.263 141 L C -0.919 176.087 176.870 0.227 0.000 0.985 141 L CA 0.050 55.026 54.840 0.226 0.000 0.868 141 L CB 1.074 43.294 42.059 0.269 0.000 1.203 141 L HN 0.509 nan 8.230 nan 0.000 0.429 142 V N 5.082 125.115 119.914 0.198 0.000 2.353 142 V HA 0.433 4.550 4.120 -0.004 0.000 0.264 142 V C 0.203 176.502 176.094 0.342 0.000 1.049 142 V CA -0.382 62.036 62.300 0.195 0.000 0.896 142 V CB 0.735 32.634 31.823 0.128 0.000 1.025 142 V HN 0.748 nan 8.190 nan 0.000 0.475 143 K N 3.553 124.157 120.400 0.339 0.000 2.371 143 K HA 0.427 4.744 4.320 -0.004 0.000 0.251 143 K C -1.098 175.689 176.600 0.311 0.000 0.934 143 K CA -0.586 55.906 56.287 0.342 0.000 0.798 143 K CB 1.335 34.063 32.500 0.380 0.000 1.204 143 K HN 0.635 nan 8.250 nan 0.000 0.427 144 D N 2.609 123.126 120.400 0.195 0.000 3.515 144 D HA -0.202 4.435 4.640 -0.004 0.000 0.247 144 D C -1.321 175.104 176.300 0.207 0.000 1.084 144 D CA 1.458 55.534 54.000 0.126 0.000 1.030 144 D CB -1.072 39.808 40.800 0.132 0.000 0.946 144 D HN 0.571 nan 8.370 nan 0.000 0.420 145 Y N -1.099 119.310 120.300 0.182 0.000 2.728 145 Y HA 0.830 5.377 4.550 -0.005 0.000 0.330 145 Y C -1.367 174.756 175.900 0.371 0.000 1.234 145 Y CA -1.602 56.621 58.100 0.205 0.000 1.070 145 Y CB 1.560 40.152 38.460 0.220 0.000 1.300 145 Y HN 0.047 nan 8.280 nan 0.000 0.467 146 F N 1.030 121.280 119.950 0.501 0.000 2.686 146 F HA 0.545 5.069 4.527 -0.005 0.000 0.315 146 F C -3.077 173.028 175.800 0.508 0.000 1.088 146 F CA -1.431 56.825 58.000 0.427 0.000 1.034 146 F CB 1.928 40.999 39.000 0.120 0.000 1.280 146 F HN 0.394 nan 8.300 nan 0.000 0.463 147 P HA 0.306 nan 4.420 nan 0.000 0.346 147 P C -0.991 176.385 177.300 0.127 0.000 1.306 147 P CA -0.226 62.731 63.100 -0.238 0.000 0.778 147 P CB 0.700 32.195 31.700 -0.341 0.000 1.710 148 E N -0.034 120.119 120.200 -0.078 0.000 2.374 148 E HA 0.308 4.656 4.350 -0.004 0.000 0.260 148 E C -2.009 174.479 176.600 -0.187 0.000 1.101 148 E CA -1.014 55.304 56.400 -0.137 0.000 0.907 148 E CB -0.397 29.147 29.700 -0.260 0.000 1.014 148 E HN 0.328 nan 8.360 nan 0.000 0.427 149 P HA 0.348 nan 4.420 nan 0.000 0.310 149 P C -1.150 175.935 177.300 -0.358 0.000 1.292 149 P CA -0.755 62.213 63.100 -0.221 0.000 0.861 149 P CB 1.063 32.674 31.700 -0.149 0.000 1.337 150 V N -3.394 116.348 119.914 -0.286 0.000 2.443 150 V HA 0.432 4.549 4.120 -0.004 0.000 0.272 150 V C -0.126 175.870 176.094 -0.163 0.000 1.002 150 V CA -0.703 61.415 62.300 -0.302 0.000 0.840 150 V CB -0.161 31.379 31.823 -0.472 0.000 1.042 150 V HN 0.624 nan 8.190 nan 0.000 0.446 151 T N 1.337 115.817 114.554 -0.124 0.000 2.761 151 T HA 0.502 4.849 4.350 -0.004 0.000 0.287 151 T C 0.055 174.713 174.700 -0.070 0.000 0.931 151 T CA -0.164 61.892 62.100 -0.074 0.000 1.164 151 T CB 0.696 69.530 68.868 -0.057 0.000 0.876 151 T HN 0.634 nan 8.240 nan 0.000 0.534 152 V N 4.388 124.274 119.914 -0.047 0.000 2.472 152 V HA 0.691 4.809 4.120 -0.004 0.000 0.290 152 V C 0.541 176.617 176.094 -0.031 0.000 1.037 152 V CA -0.638 61.622 62.300 -0.067 0.000 0.908 152 V CB 1.387 33.187 31.823 -0.038 0.000 0.985 152 V HN 1.221 nan 8.190 nan 0.000 0.454 153 S N 2.792 118.433 115.700 -0.098 0.000 2.704 153 S HA 0.805 5.273 4.470 -0.004 0.000 0.296 153 S C -1.751 172.774 174.600 -0.124 0.000 1.138 153 S CA -0.854 57.346 58.200 -0.001 0.000 0.875 153 S CB 1.801 65.009 63.200 0.013 0.000 1.151 153 S HN 0.505 nan 8.310 nan 0.000 0.500 154 W N 0.625 121.941 121.300 0.026 0.000 2.739 154 W HA 0.556 5.213 4.660 -0.004 0.000 0.331 154 W C -0.233 176.315 176.519 0.048 0.000 1.049 154 W CA -0.234 57.142 57.345 0.052 0.000 1.234 154 W CB 0.980 30.485 29.460 0.075 0.000 1.404 154 W HN 0.844 nan 8.180 nan 0.000 0.477 155 N N 1.634 120.480 118.700 0.245 0.000 2.721 155 N HA -0.244 4.493 4.740 -0.004 0.000 0.249 155 N C 0.191 175.748 175.510 0.079 0.000 1.072 155 N CA 1.720 54.856 53.050 0.143 0.000 0.710 155 N CB -1.653 36.925 38.487 0.152 0.000 0.993 155 N HN 0.515 nan 8.380 nan 0.000 0.547 156 S N -3.181 112.548 115.700 0.047 0.000 3.586 156 S HA -0.121 4.347 4.470 -0.004 0.000 0.309 156 S C 1.289 175.912 174.600 0.038 0.000 1.195 156 S CA 1.646 59.860 58.200 0.024 0.000 0.895 156 S CB -1.548 61.660 63.200 0.014 0.000 0.983 156 S HN 1.691 nan 8.310 nan 0.000 0.563 157 G N -0.292 108.549 108.800 0.068 0.000 2.176 157 G HA2 -0.062 3.895 3.960 -0.004 0.000 0.232 157 G HA3 -0.062 3.895 3.960 -0.004 0.000 0.232 157 G C 0.517 175.461 174.900 0.072 0.000 0.986 157 G CA 0.572 45.713 45.100 0.069 0.000 0.643 157 G HN 1.830 nan 8.290 nan 0.000 0.522 158 A N -0.273 122.594 122.820 0.078 0.000 2.310 158 A HA 0.709 5.026 4.320 -0.004 0.000 0.230 158 A C 0.553 178.184 177.584 0.079 0.000 1.294 158 A CA 1.085 53.159 52.037 0.062 0.000 0.898 158 A CB -0.041 18.985 19.000 0.045 0.000 0.917 158 A HN 1.321 nan 8.150 nan 0.000 0.491 159 L N -0.486 120.803 121.223 0.111 0.000 2.661 159 L HA 0.319 4.656 4.340 -0.004 0.000 0.263 159 L C 0.644 177.563 176.870 0.082 0.000 0.956 159 L CA 0.131 55.033 54.840 0.103 0.000 0.918 159 L CB 1.651 43.809 42.059 0.165 0.000 1.280 159 L HN 0.356 nan 8.230 nan 0.000 0.416 160 T N -1.786 112.782 114.554 0.024 0.000 3.182 160 T HA 0.167 4.515 4.350 -0.004 0.000 0.244 160 T C 0.762 175.426 174.700 -0.061 0.000 0.981 160 T CA -0.003 62.095 62.100 -0.004 0.000 1.182 160 T CB 0.071 68.937 68.868 -0.003 0.000 1.043 160 T HN 0.380 nan 8.240 nan 0.000 0.424 161 S N 1.388 117.054 115.700 -0.056 0.000 2.546 161 S HA 0.448 4.915 4.470 -0.004 0.000 0.290 161 S C 1.449 175.988 174.600 -0.103 0.000 1.262 161 S CA 0.687 58.841 58.200 -0.076 0.000 1.083 161 S CB -0.008 63.163 63.200 -0.048 0.000 0.859 161 S HN 1.141 nan 8.310 nan 0.000 0.495 162 G N 2.357 111.077 108.800 -0.133 0.000 2.238 162 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.217 162 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.217 162 G C 0.110 174.905 174.900 -0.174 0.000 0.996 162 G CA -0.231 44.793 45.100 -0.126 0.000 0.632 162 G HN 0.703 nan 8.290 nan 0.000 0.503 163 V N 1.086 120.855 119.914 -0.242 0.000 2.637 163 V HA 0.486 4.603 4.120 -0.004 0.000 0.296 163 V C 0.384 176.270 176.094 -0.347 0.000 1.046 163 V CA 0.344 62.504 62.300 -0.232 0.000 1.066 163 V CB 1.124 32.873 31.823 -0.124 0.000 0.968 163 V HN 0.420 nan 8.190 nan 0.000 0.483 164 H N 1.168 120.152 119.070 -0.144 0.000 2.607 164 H HA 0.288 4.841 4.556 -0.004 0.000 0.248 164 H C -0.167 174.958 175.328 -0.338 0.000 1.355 164 H CA -0.303 55.565 56.048 -0.299 0.000 1.524 164 H CB 0.889 30.404 29.762 -0.411 0.000 1.563 164 H HN 0.647 nan 8.280 nan 0.000 0.509 165 T N 3.497 117.990 114.554 -0.102 0.000 2.752 165 T HA 0.124 4.472 4.350 -0.004 0.000 0.295 165 T C 0.193 174.850 174.700 -0.071 0.000 0.923 165 T CA -0.095 62.010 62.100 0.008 0.000 1.112 165 T CB -0.221 68.683 68.868 0.060 0.000 0.884 165 T HN 0.205 nan 8.240 nan 0.000 0.525 166 F N 4.231 124.250 119.950 0.116 0.000 2.410 166 F HA 0.354 4.878 4.527 -0.005 0.000 0.334 166 F C -1.510 174.333 175.800 0.072 0.000 1.134 166 F CA -2.368 55.687 58.000 0.092 0.000 1.227 166 F CB -0.093 38.959 39.000 0.087 0.000 1.194 166 F HN 0.353 nan 8.300 nan 0.000 0.571 167 P HA 0.158 nan 4.420 nan 0.000 0.269 167 P C -0.952 176.434 177.300 0.143 0.000 1.209 167 P CA -0.318 62.865 63.100 0.137 0.000 0.776 167 P CB 0.449 32.214 31.700 0.109 0.000 0.876 168 A N 2.676 125.544 122.820 0.079 0.000 2.445 168 A HA 0.361 4.679 4.320 -0.004 0.000 0.242 168 A C -0.128 177.509 177.584 0.089 0.000 1.075 168 A CA -0.119 51.969 52.037 0.085 0.000 0.777 168 A CB -0.075 18.907 19.000 -0.030 0.000 1.013 168 A HN 0.380 nan 8.150 nan 0.000 0.493 169 V N 2.515 122.510 119.914 0.136 0.000 2.513 169 V HA 0.348 4.466 4.120 -0.004 0.000 0.299 169 V C -0.241 175.978 176.094 0.208 0.000 1.035 169 V CA -0.725 61.656 62.300 0.136 0.000 0.889 169 V CB 1.291 33.166 31.823 0.086 0.000 0.988 169 V HN 0.765 nan 8.190 nan 0.000 0.440 170 L N 5.360 126.705 121.223 0.204 0.000 2.295 170 L HA 0.392 4.730 4.340 -0.004 0.000 0.288 170 L C 0.474 177.368 176.870 0.040 0.000 1.079 170 L CA 0.503 55.434 54.840 0.152 0.000 0.830 170 L CB 0.381 42.543 42.059 0.172 0.000 1.200 170 L HN 0.772 nan 8.230 nan 0.000 0.438 171 Q N 1.871 121.666 119.800 -0.009 0.000 2.544 171 Q HA 0.150 4.488 4.340 -0.004 0.000 0.194 171 Q C 1.145 177.130 176.000 -0.026 0.000 1.104 171 Q CA 0.385 56.179 55.803 -0.014 0.000 1.131 171 Q CB 0.247 28.971 28.738 -0.023 0.000 1.210 171 Q HN 0.772 nan 8.270 nan 0.000 0.639 172 S N -1.070 114.618 115.700 -0.020 0.000 2.527 172 S HA -0.060 4.407 4.470 -0.004 0.000 0.222 172 S C 1.385 175.965 174.600 -0.034 0.000 0.985 172 S CA 0.560 58.747 58.200 -0.021 0.000 0.921 172 S CB -0.059 63.133 63.200 -0.014 0.000 0.772 172 S HN 0.560 nan 8.310 nan 0.000 0.529 173 S N 0.338 116.012 115.700 -0.043 0.000 2.614 173 S HA 0.518 4.985 4.470 -0.004 0.000 0.230 173 S C 1.504 176.056 174.600 -0.080 0.000 0.952 173 S CA 0.082 58.251 58.200 -0.052 0.000 0.949 173 S CB -0.495 62.680 63.200 -0.041 0.000 0.786 173 S HN 1.077 nan 8.310 nan 0.000 0.478 174 G N 1.089 109.836 108.800 -0.089 0.000 2.205 174 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.269 174 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.269 174 G C -0.009 174.804 174.900 -0.145 0.000 0.977 174 G CA 0.679 45.710 45.100 -0.114 0.000 0.652 174 G HN 0.569 nan 8.290 nan 0.000 0.539 175 L N -0.360 120.774 121.223 -0.148 0.000 2.334 175 L HA 0.612 4.950 4.340 -0.004 0.000 0.275 175 L C 0.760 177.450 176.870 -0.301 0.000 1.036 175 L CA -1.272 53.474 54.840 -0.158 0.000 0.807 175 L CB 0.848 42.867 42.059 -0.066 0.000 1.231 175 L HN 0.049 nan 8.230 nan 0.000 0.438 176 Y N 0.711 120.816 120.300 -0.325 0.000 2.340 176 Y HA 0.471 5.018 4.550 -0.005 0.000 0.327 176 Y C 0.633 176.176 175.900 -0.595 0.000 1.321 176 Y CA -0.512 57.271 58.100 -0.529 0.000 1.433 176 Y CB 1.402 39.408 38.460 -0.756 0.000 1.373 176 Y HN 0.498 nan 8.280 nan 0.000 0.538 177 S N 0.749 116.413 115.700 -0.061 0.000 2.579 177 S HA 0.630 5.098 4.470 -0.004 0.000 0.290 177 S C -2.128 172.622 174.600 0.250 0.000 1.123 177 S CA -0.764 57.535 58.200 0.164 0.000 0.894 177 S CB 0.084 63.357 63.200 0.122 0.000 1.095 177 S HN 0.671 nan 8.310 nan 0.000 0.450 178 L N 1.352 122.775 121.223 0.334 0.000 2.409 178 L HA 1.010 5.347 4.340 -0.004 0.000 0.255 178 L C -0.442 176.574 176.870 0.244 0.000 1.027 178 L CA -0.511 54.487 54.840 0.264 0.000 0.834 178 L CB 1.535 43.757 42.059 0.272 0.000 1.426 178 L HN 0.437 nan 8.230 nan 0.000 0.411 179 S N -0.116 115.741 115.700 0.262 0.000 2.648 179 S HA 0.855 5.322 4.470 -0.004 0.000 0.305 179 S C -0.744 174.111 174.600 0.425 0.000 1.094 179 S CA -0.667 57.701 58.200 0.280 0.000 0.983 179 S CB 1.615 64.907 63.200 0.154 0.000 1.101 179 S HN 0.846 nan 8.310 nan 0.000 0.514 180 S N 1.151 117.089 115.700 0.397 0.000 2.720 180 S HA 0.599 5.067 4.470 -0.004 0.000 0.278 180 S C -0.675 174.207 174.600 0.471 0.000 1.172 180 S CA -0.625 57.836 58.200 0.435 0.000 1.019 180 S CB 0.260 63.700 63.200 0.399 0.000 1.049 180 S HN 0.790 nan 8.310 nan 0.000 0.483 181 V N 2.613 122.742 119.914 0.358 0.000 3.229 181 V HA 1.063 5.180 4.120 -0.004 0.000 0.310 181 V C -0.382 175.665 176.094 -0.079 0.000 1.206 181 V CA -0.596 61.815 62.300 0.186 0.000 1.051 181 V CB 1.473 33.421 31.823 0.207 0.000 1.183 181 V HN 0.899 nan 8.190 nan 0.000 0.466 182 V N 0.204 119.980 119.914 -0.229 0.000 3.177 182 V HA 0.662 4.779 4.120 -0.004 0.000 0.287 182 V C -0.625 175.303 176.094 -0.276 0.000 1.465 182 V CA 0.414 62.494 62.300 -0.367 0.000 1.020 182 V CB 2.590 33.917 31.823 -0.827 0.000 1.152 182 V HN 1.580 nan 8.190 nan 0.000 0.448 183 T N 2.353 116.788 114.554 -0.199 0.000 2.779 183 T HA 0.833 5.180 4.350 -0.004 0.000 0.280 183 T C -0.559 174.051 174.700 -0.150 0.000 0.987 183 T CA -0.218 61.795 62.100 -0.145 0.000 0.966 183 T CB 1.230 70.056 68.868 -0.069 0.000 0.933 183 T HN 1.674 nan 8.240 nan 0.000 0.442 184 V N -0.356 119.470 119.914 -0.147 0.000 3.078 184 V HA 0.815 4.933 4.120 -0.004 0.000 0.311 184 V C -3.212 172.863 176.094 -0.032 0.000 1.138 184 V CA -3.351 58.900 62.300 -0.082 0.000 1.007 184 V CB 1.671 33.426 31.823 -0.113 0.000 1.045 184 V HN 0.618 nan 8.190 nan 0.000 0.432 185 P HA 0.206 nan 4.420 nan 0.000 0.266 185 P C 0.889 178.205 177.300 0.026 0.000 1.215 185 P CA 0.280 63.390 63.100 0.016 0.000 0.763 185 P CB 0.952 32.669 31.700 0.027 0.000 0.806 186 S N 0.997 116.705 115.700 0.013 0.000 2.547 186 S HA -0.112 4.356 4.470 -0.004 0.000 0.235 186 S C 1.349 175.966 174.600 0.028 0.000 0.980 186 S CA 0.845 59.056 58.200 0.018 0.000 0.941 186 S CB -0.939 62.265 63.200 0.008 0.000 0.763 186 S HN 0.461 nan 8.310 nan 0.000 0.532 187 S N 1.083 116.799 115.700 0.028 0.000 2.671 187 S HA 0.206 4.673 4.470 -0.004 0.000 0.220 187 S C 0.954 175.576 174.600 0.038 0.000 0.951 187 S CA 0.081 58.298 58.200 0.028 0.000 0.932 187 S CB -0.401 62.812 63.200 0.020 0.000 0.777 187 S HN 0.697 nan 8.310 nan 0.000 0.508 188 S N -0.183 115.551 115.700 0.058 0.000 3.082 188 S HA 0.368 4.835 4.470 -0.004 0.000 0.253 188 S C 0.431 175.105 174.600 0.123 0.000 0.961 188 S CA -0.542 57.703 58.200 0.076 0.000 1.129 188 S CB -0.679 62.571 63.200 0.083 0.000 1.083 188 S HN 0.391 nan 8.310 nan 0.000 0.605 189 L N 1.394 122.680 121.223 0.105 0.000 2.627 189 L HA 0.413 4.750 4.340 -0.004 0.000 0.232 189 L C 1.668 178.601 176.870 0.104 0.000 1.150 189 L CA 0.640 55.557 54.840 0.128 0.000 0.917 189 L CB 0.116 42.222 42.059 0.078 0.000 1.104 189 L HN 0.654 nan 8.230 nan 0.000 0.445 190 G N -1.589 107.258 108.800 0.078 0.000 3.314 190 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.230 190 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.230 190 G C 0.920 175.843 174.900 0.038 0.000 1.058 190 G CA 0.646 45.779 45.100 0.055 0.000 0.926 190 G HN 0.276 nan 8.290 nan 0.000 0.564 191 T N -2.797 111.777 114.554 0.033 0.000 3.145 191 T HA 0.429 4.776 4.350 -0.004 0.000 0.281 191 T C 0.230 174.918 174.700 -0.020 0.000 1.003 191 T CA -0.207 61.898 62.100 0.008 0.000 0.901 191 T CB 0.983 69.855 68.868 0.008 0.000 1.112 191 T HN 0.018 nan 8.240 nan 0.000 0.535 192 Q N 0.969 120.750 119.800 -0.032 0.000 2.423 192 Q HA 0.557 4.895 4.340 -0.004 0.000 0.278 192 Q C -1.242 174.623 176.000 -0.225 0.000 1.097 192 Q CA -0.311 55.396 55.803 -0.160 0.000 0.809 192 Q CB 2.643 31.239 28.738 -0.237 0.000 1.391 192 Q HN 0.206 nan 8.270 nan 0.000 0.428 193 T N 1.788 116.137 114.554 -0.341 0.000 2.829 193 T HA 0.652 5.000 4.350 -0.004 0.000 0.280 193 T C -1.106 173.359 174.700 -0.390 0.000 0.999 193 T CA -0.311 61.653 62.100 -0.227 0.000 0.983 193 T CB 0.393 69.209 68.868 -0.087 0.000 0.968 193 T HN 0.242 nan 8.240 nan 0.000 0.446 194 Y N 1.750 122.138 120.300 0.146 0.000 2.446 194 Y HA 0.695 5.243 4.550 -0.004 0.000 0.345 194 Y C -0.003 176.036 175.900 0.231 0.000 0.984 194 Y CA -1.226 57.032 58.100 0.264 0.000 1.058 194 Y CB 1.383 40.058 38.460 0.358 0.000 1.220 194 Y HN 0.437 nan 8.280 nan 0.000 0.455 195 I N 2.330 123.106 120.570 0.344 0.000 2.499 195 I HA 0.277 4.444 4.170 -0.004 0.000 0.288 195 I C -1.045 174.881 176.117 -0.318 0.000 1.048 195 I CA -0.691 60.631 61.300 0.036 0.000 1.062 195 I CB 1.822 39.830 38.000 0.013 0.000 1.238 195 I HN 0.591 nan 8.210 nan 0.000 0.426 196 c N 5.766 124.071 118.600 -0.492 0.000 2.256 196 c HA 0.323 4.891 4.570 -0.004 0.000 0.333 196 c C 0.398 174.223 174.090 -0.441 0.000 1.183 196 c CA -0.500 55.355 56.329 -0.790 0.000 1.692 196 c CB -1.395 40.755 42.510 -0.601 0.000 2.274 196 c HN 0.754 nan 8.230 nan 0.000 0.509 197 N N 4.441 122.887 118.700 -0.423 0.000 2.918 197 N HA 0.290 5.027 4.740 -0.004 0.000 0.247 197 N C -0.452 174.944 175.510 -0.190 0.000 1.117 197 N CA -0.451 52.461 53.050 -0.230 0.000 1.005 197 N CB 0.861 39.253 38.487 -0.157 0.000 1.297 197 N HN 0.488 nan 8.380 nan 0.000 0.513 198 V N 1.518 121.330 119.914 -0.171 0.000 2.881 198 V HA 0.219 4.336 4.120 -0.004 0.000 0.303 198 V C 0.492 176.527 176.094 -0.098 0.000 1.070 198 V CA -0.365 61.855 62.300 -0.134 0.000 1.074 198 V CB 1.143 32.889 31.823 -0.128 0.000 1.012 198 V HN 0.631 nan 8.190 nan 0.000 0.482 199 N N 1.385 120.032 118.700 -0.088 0.000 2.751 199 N HA 0.068 4.806 4.740 -0.004 0.000 0.238 199 N C -0.872 174.607 175.510 -0.052 0.000 1.351 199 N CA -0.427 52.589 53.050 -0.057 0.000 0.751 199 N CB 0.387 38.841 38.487 -0.055 0.000 1.342 199 N HN 0.798 nan 8.380 nan 0.000 0.540 200 H N 3.252 122.246 119.070 -0.127 0.000 3.109 200 H HA 0.201 4.754 4.556 -0.005 0.000 0.266 200 H C 0.783 176.076 175.328 -0.058 0.000 1.334 200 H CA 0.402 56.377 56.048 -0.123 0.000 1.456 200 H CB 0.617 30.292 29.762 -0.145 0.000 1.587 200 H HN 0.422 nan 8.280 nan 0.000 0.500 201 K N 3.684 124.095 120.400 0.017 0.000 2.097 201 K HA -0.046 4.272 4.320 -0.004 0.000 0.205 201 K C -0.912 175.762 176.600 0.123 0.000 1.050 201 K CA 0.833 57.151 56.287 0.051 0.000 0.938 201 K CB -0.425 32.070 32.500 -0.008 0.000 0.718 201 K HN 0.448 nan 8.250 nan 0.000 0.442 202 P HA -0.121 nan 4.420 nan 0.000 0.226 202 P C 0.514 177.960 177.300 0.244 0.000 1.146 202 P CA 1.286 64.507 63.100 0.201 0.000 0.773 202 P CB 0.104 31.941 31.700 0.229 0.000 0.772 203 S N -2.963 112.904 115.700 0.278 0.000 2.941 203 S HA 0.183 4.651 4.470 -0.004 0.000 0.251 203 S C 0.272 174.901 174.600 0.048 0.000 1.029 203 S CA -0.587 57.662 58.200 0.081 0.000 1.062 203 S CB -1.043 62.090 63.200 -0.112 0.000 0.977 203 S HN -0.124 nan 8.310 nan 0.000 0.552 204 N N 1.661 120.405 118.700 0.073 0.000 2.707 204 N HA -0.125 4.612 4.740 -0.004 0.000 0.253 204 N C -0.874 174.647 175.510 0.018 0.000 0.998 204 N CA 1.478 54.550 53.050 0.038 0.000 0.751 204 N CB -1.827 36.673 38.487 0.022 0.000 0.920 204 N HN 0.625 nan 8.380 nan 0.000 0.539 205 T N 0.652 115.224 114.554 0.029 0.000 2.795 205 T HA 0.443 4.790 4.350 -0.004 0.000 0.282 205 T C 0.642 175.340 174.700 -0.004 0.000 0.980 205 T CA -0.495 61.604 62.100 -0.002 0.000 1.012 205 T CB 1.815 70.668 68.868 -0.025 0.000 0.936 205 T HN 0.026 nan 8.240 nan 0.000 0.457 206 K N 2.825 123.210 120.400 -0.025 0.000 2.895 206 K HA 0.359 4.677 4.320 -0.004 0.000 0.191 206 K C -0.957 175.612 176.600 -0.052 0.000 1.117 206 K CA -0.384 55.882 56.287 -0.036 0.000 0.988 206 K CB 1.355 33.838 32.500 -0.029 0.000 1.181 206 K HN 0.331 nan 8.250 nan 0.000 0.598 207 V N 1.131 121.004 119.914 -0.068 0.000 2.732 207 V HA 0.228 4.345 4.120 -0.004 0.000 0.297 207 V C -0.106 175.932 176.094 -0.094 0.000 1.060 207 V CA -0.226 62.025 62.300 -0.081 0.000 1.038 207 V CB 1.333 33.096 31.823 -0.099 0.000 1.003 207 V HN 0.456 nan 8.190 nan 0.000 0.481 208 D N 2.397 122.745 120.400 -0.086 0.000 2.620 208 D HA 0.543 5.181 4.640 -0.004 0.000 0.252 208 D C -0.548 175.702 176.300 -0.083 0.000 1.207 208 D CA -0.493 53.451 54.000 -0.094 0.000 0.884 208 D CB 1.836 42.595 40.800 -0.069 0.000 1.262 208 D HN 0.426 nan 8.370 nan 0.000 0.552 209 K N 0.940 121.278 120.400 -0.103 0.000 2.267 209 K HA 0.507 4.824 4.320 -0.004 0.000 0.246 209 K C -0.826 175.751 176.600 -0.038 0.000 0.954 209 K CA -0.779 55.468 56.287 -0.067 0.000 0.824 209 K CB 1.772 34.229 32.500 -0.072 0.000 1.167 209 K HN 0.072 nan 8.250 nan 0.000 0.431 210 K N 1.563 121.971 120.400 0.014 0.000 2.185 210 K HA 0.617 4.935 4.320 -0.004 0.000 0.269 210 K C -1.324 175.341 176.600 0.109 0.000 0.987 210 K CA -0.689 55.637 56.287 0.065 0.000 0.865 210 K CB 1.417 33.953 32.500 0.060 0.000 1.090 210 K HN 0.675 nan 8.250 nan 0.000 0.450 211 A N 4.068 126.999 122.820 0.187 0.000 2.260 211 A HA 0.358 4.676 4.320 -0.004 0.000 0.314 211 A C -0.891 176.811 177.584 0.197 0.000 1.257 211 A CA -0.345 51.817 52.037 0.209 0.000 0.871 211 A CB 0.572 19.753 19.000 0.303 0.000 1.166 211 A HN 0.857 nan 8.150 nan 0.000 0.522 212 E N 2.921 123.205 120.200 0.140 0.000 2.335 212 E HA 0.503 4.851 4.350 -0.004 0.000 0.280 212 E C -2.866 173.787 176.600 0.089 0.000 0.918 212 E CA -1.761 54.711 56.400 0.120 0.000 0.765 212 E CB 2.034 31.794 29.700 0.100 0.000 1.218 212 E HN 0.474 nan 8.360 nan 0.000 0.425 213 P HA 0.098 nan 4.420 nan 0.000 0.270 213 P C -0.418 176.912 177.300 0.050 0.000 1.223 213 P CA -0.375 62.760 63.100 0.058 0.000 0.785 213 P CB 0.678 32.409 31.700 0.053 0.000 0.923 214 K N 0.274 120.699 120.400 0.041 0.000 2.617 214 K HA 0.322 4.639 4.320 -0.004 0.000 0.298 214 K C -0.002 176.616 176.600 0.030 0.000 0.984 214 K CA -0.394 55.914 56.287 0.036 0.000 1.299 214 K CB -0.321 32.199 32.500 0.033 0.000 1.608 214 K HN 0.450 nan 8.250 nan 0.000 0.730 215 S N -0.042 115.673 115.700 0.025 0.000 3.866 215 S HA -0.180 4.288 4.470 -0.004 0.000 0.427 215 S C -0.216 174.396 174.600 0.021 0.000 0.891 215 S CA 0.605 58.818 58.200 0.021 0.000 1.275 215 S CB -1.993 61.219 63.200 0.020 0.000 0.872 215 S HN 0.777 nan 8.310 nan 0.000 0.562 216 C N 0.000 119.313 119.300 0.021 0.000 2.653 216 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 216 C CA 0.000 59.031 59.018 0.021 0.000 1.963 216 C CB 0.000 27.751 27.740 0.018 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568