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 2bse_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cTASRRTGSN WCMGWFRQLA GKEPELVVAL DATA SEQUENCE NFDYDMTYYA DSVKGRFTVS RDSGKNTVYL QMNSLKPEDT AIYYcAARSG DATA SEQUENCE GFSSNRELYD GWGQGTQVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.114 176.094 0.034 0.000 1.182 2 V CA 0.000 62.319 62.300 0.032 0.000 1.235 2 V CB 0.000 31.839 31.823 0.026 0.000 1.184 3 Q N 2.532 122.360 119.800 0.046 0.000 2.263 3 Q HA 0.389 4.729 4.340 0.001 0.000 0.196 3 Q C 0.088 176.119 176.000 0.051 0.000 0.965 3 Q CA 0.949 56.785 55.803 0.056 0.000 0.851 3 Q CB 0.813 29.601 28.738 0.083 0.000 0.948 3 Q HN 0.660 nan 8.270 nan 0.000 0.516 4 L N 1.112 122.358 121.223 0.039 0.000 2.342 4 L HA 0.404 4.745 4.340 0.001 0.000 0.271 4 L C -0.395 176.480 176.870 0.009 0.000 1.008 4 L CA -0.478 54.369 54.840 0.013 0.000 0.818 4 L CB 1.953 43.995 42.059 -0.028 0.000 1.296 4 L HN -0.039 nan 8.230 nan 0.000 0.427 5 Q N 2.115 121.919 119.800 0.006 0.000 2.310 5 Q HA 0.418 4.758 4.340 0.001 0.000 0.270 5 Q C -1.343 174.671 176.000 0.022 0.000 1.025 5 Q CA -0.567 55.246 55.803 0.017 0.000 0.772 5 Q CB 3.012 31.764 28.738 0.023 0.000 1.253 5 Q HN 0.553 nan 8.270 nan 0.000 0.450 6 E N 0.855 121.077 120.200 0.035 0.000 2.212 6 E HA 0.564 4.915 4.350 0.001 0.000 0.270 6 E C -0.788 175.852 176.600 0.066 0.000 0.956 6 E CA -0.379 56.062 56.400 0.068 0.000 0.825 6 E CB 1.755 31.502 29.700 0.079 0.000 1.167 6 E HN 0.624 nan 8.360 nan 0.000 0.400 7 S N 0.187 115.937 115.700 0.082 0.000 2.656 7 S HA 0.860 5.331 4.470 0.001 0.000 0.273 7 S C 0.199 174.823 174.600 0.039 0.000 1.168 7 S CA -0.501 57.733 58.200 0.056 0.000 0.817 7 S CB 1.426 64.662 63.200 0.059 0.000 1.146 7 S HN 0.977 nan 8.310 nan 0.000 0.475 8 G N -0.387 108.421 108.800 0.013 0.000 2.750 8 G HA2 0.397 4.358 3.960 0.001 0.000 0.228 8 G HA3 0.397 4.358 3.960 0.001 0.000 0.228 8 G C 0.697 175.569 174.900 -0.047 0.000 1.367 8 G CA 0.332 45.418 45.100 -0.023 0.000 0.871 8 G HN 2.853 nan 8.290 nan 0.000 0.560 9 G N -2.432 106.314 108.800 -0.090 0.000 2.582 9 G HA2 0.514 4.475 3.960 0.001 0.000 0.222 9 G HA3 0.514 4.475 3.960 0.001 0.000 0.222 9 G C 0.876 175.734 174.900 -0.070 0.000 1.311 9 G CA 0.985 46.023 45.100 -0.103 0.000 0.915 9 G HN 3.280 nan 8.290 nan 0.000 0.528 10 G N -1.835 106.932 108.800 -0.054 0.000 2.418 10 G HA2 0.297 4.257 3.960 0.001 0.000 0.206 10 G HA3 0.297 4.257 3.960 0.001 0.000 0.206 10 G C -0.395 174.485 174.900 -0.032 0.000 1.202 10 G CA 0.093 45.173 45.100 -0.034 0.000 1.061 10 G HN 1.637 nan 8.290 nan 0.000 0.563 11 L N 0.277 121.485 121.223 -0.025 0.000 2.292 11 L HA 0.741 5.081 4.340 0.001 0.000 0.284 11 L C 0.289 177.141 176.870 -0.029 0.000 1.065 11 L CA -0.545 54.283 54.840 -0.020 0.000 0.806 11 L CB 1.441 43.493 42.059 -0.013 0.000 1.175 11 L HN 0.747 nan 8.230 nan 0.000 0.431 12 V N 3.623 123.521 119.914 -0.027 0.000 3.012 12 V HA 0.334 4.455 4.120 0.001 0.000 0.307 12 V C -0.747 175.336 176.094 -0.020 0.000 1.166 12 V CA -0.565 61.716 62.300 -0.031 0.000 0.974 12 V CB 2.559 34.351 31.823 -0.051 0.000 1.040 12 V HN 0.761 nan 8.190 nan 0.000 0.428 13 Q N 2.429 122.218 119.800 -0.019 0.000 2.354 13 Q HA 0.628 4.969 4.340 0.001 0.000 0.244 13 Q C 0.195 176.189 176.000 -0.010 0.000 0.969 13 Q CA 0.074 55.870 55.803 -0.012 0.000 0.885 13 Q CB 1.397 30.128 28.738 -0.013 0.000 1.241 13 Q HN 0.997 nan 8.270 nan 0.000 0.461 14 A N 0.992 123.810 122.820 -0.003 0.000 2.520 14 A HA 0.419 4.740 4.320 0.001 0.000 0.245 14 A C 1.129 178.712 177.584 -0.003 0.000 1.072 14 A CA 0.702 52.740 52.037 0.001 0.000 0.761 14 A CB -0.533 18.469 19.000 0.004 0.000 1.004 14 A HN 0.976 nan 8.150 nan 0.000 0.499 15 G N 1.526 110.326 108.800 -0.000 0.000 2.217 15 G HA2 -0.055 3.906 3.960 0.001 0.000 0.246 15 G HA3 -0.055 3.906 3.960 0.001 0.000 0.246 15 G C 0.993 175.886 174.900 -0.011 0.000 0.990 15 G CA 0.582 45.679 45.100 -0.004 0.000 0.627 15 G HN 1.855 nan 8.290 nan 0.000 0.522 16 G N -0.411 108.379 108.800 -0.017 0.000 2.508 16 G HA2 0.598 4.558 3.960 0.001 0.000 0.278 16 G HA3 0.598 4.558 3.960 0.001 0.000 0.278 16 G C -0.038 174.837 174.900 -0.043 0.000 1.389 16 G CA 0.722 45.804 45.100 -0.029 0.000 1.050 16 G HN 1.016 nan 8.290 nan 0.000 0.522 17 S N -1.364 114.298 115.700 -0.063 0.000 2.548 17 S HA 0.652 5.122 4.470 0.001 0.000 0.286 17 S C -1.432 173.092 174.600 -0.125 0.000 1.098 17 S CA -0.368 57.775 58.200 -0.096 0.000 0.930 17 S CB 1.862 65.008 63.200 -0.090 0.000 1.070 17 S HN 0.540 nan 8.310 nan 0.000 0.480 18 L N 2.075 123.184 121.223 -0.190 0.000 2.482 18 L HA 0.595 4.935 4.340 0.001 0.000 0.263 18 L C -0.871 175.826 176.870 -0.288 0.000 0.957 18 L CA -0.346 54.365 54.840 -0.216 0.000 0.836 18 L CB 1.902 43.825 42.059 -0.227 0.000 1.324 18 L HN 0.711 nan 8.230 nan 0.000 0.406 19 R N 4.313 124.677 120.500 -0.227 0.000 2.445 19 R HA 0.764 5.104 4.340 0.001 0.000 0.308 19 R C -1.678 174.490 176.300 -0.219 0.000 0.961 19 R CA -0.625 55.343 56.100 -0.221 0.000 0.862 19 R CB 1.114 31.343 30.300 -0.119 0.000 1.144 19 R HN 0.720 nan 8.270 nan 0.000 0.447 20 L N 2.248 123.281 121.223 -0.317 0.000 2.334 20 L HA 0.520 4.861 4.340 0.001 0.000 0.276 20 L C -0.420 176.433 176.870 -0.028 0.000 1.014 20 L CA -0.685 53.990 54.840 -0.275 0.000 0.815 20 L CB 2.296 43.949 42.059 -0.677 0.000 1.268 20 L HN 0.649 nan 8.230 nan 0.000 0.428 21 S N 0.636 116.447 115.700 0.184 0.000 2.570 21 S HA 0.629 5.100 4.470 0.001 0.000 0.286 21 S C -1.415 173.348 174.600 0.271 0.000 1.099 21 S CA -0.576 57.756 58.200 0.221 0.000 0.913 21 S CB 2.250 65.521 63.200 0.119 0.000 1.085 21 S HN 0.674 nan 8.310 nan 0.000 0.480 22 c N 2.969 121.634 118.600 0.108 0.000 2.817 22 c HA 0.696 5.266 4.570 0.001 0.000 0.385 22 c C -0.314 173.738 174.090 -0.062 0.000 1.050 22 c CA -0.381 55.938 56.329 -0.017 0.000 1.245 22 c CB -0.001 42.367 42.510 -0.238 0.000 1.706 22 c HN 1.034 nan 8.230 nan 0.000 0.488 23 T N 2.843 117.381 114.554 -0.027 0.000 2.895 23 T HA 0.837 5.187 4.350 0.001 0.000 0.283 23 T C -0.181 174.535 174.700 0.027 0.000 1.014 23 T CA -0.232 61.872 62.100 0.006 0.000 1.037 23 T CB 1.772 70.649 68.868 0.014 0.000 1.006 23 T HN 1.477 nan 8.240 nan 0.000 0.468 24 A N 1.897 124.758 122.820 0.069 0.000 2.330 24 A HA 0.633 4.954 4.320 0.001 0.000 0.327 24 A C 1.313 178.921 177.584 0.040 0.000 1.155 24 A CA -0.310 51.786 52.037 0.099 0.000 0.803 24 A CB 1.211 20.375 19.000 0.274 0.000 1.208 24 A HN 1.275 nan 8.150 nan 0.000 0.477 25 S N 1.850 117.566 115.700 0.025 0.000 2.402 25 S HA 0.017 4.487 4.470 0.001 0.000 0.229 25 S C 0.909 175.474 174.600 -0.057 0.000 1.021 25 S CA 1.061 59.256 58.200 -0.008 0.000 0.974 25 S CB -0.038 63.163 63.200 0.002 0.000 0.800 25 S HN 0.801 nan 8.310 nan 0.000 0.484 26 R N -0.416 120.023 120.500 -0.101 0.000 2.734 26 R HA 0.519 4.860 4.340 0.001 0.000 0.271 26 R C -1.795 174.220 176.300 -0.474 0.000 1.021 26 R CA -0.842 55.132 56.100 -0.211 0.000 0.893 26 R CB 1.452 31.667 30.300 -0.141 0.000 1.244 26 R HN 0.133 nan 8.270 nan 0.000 0.464 27 R N 0.029 120.141 120.500 -0.648 0.000 2.294 27 R HA 0.216 4.557 4.340 0.001 0.000 0.319 27 R C 0.704 176.629 176.300 -0.625 0.000 0.984 27 R CA -0.030 55.372 56.100 -1.162 0.000 0.861 27 R CB 1.394 31.051 30.300 -1.072 0.000 1.104 27 R HN 0.747 nan 8.270 nan 0.000 0.451 28 T N -0.769 113.496 114.554 -0.482 0.000 3.081 28 T HA 0.310 4.660 4.350 0.001 0.000 0.255 28 T C 0.935 175.603 174.700 -0.054 0.000 1.113 28 T CA 0.303 62.339 62.100 -0.107 0.000 1.082 28 T CB 0.432 69.358 68.868 0.097 0.000 0.939 28 T HN 0.694 nan 8.240 nan 0.000 0.506 29 G N 1.165 109.923 108.800 -0.069 0.000 2.351 29 G HA2 0.376 4.337 3.960 0.001 0.000 0.279 29 G HA3 0.376 4.337 3.960 0.001 0.000 0.279 29 G C -0.737 174.194 174.900 0.051 0.000 1.297 29 G CA -0.405 44.688 45.100 -0.013 0.000 0.886 29 G HN 0.671 nan 8.290 nan 0.000 0.493 30 S N -1.178 114.560 115.700 0.063 0.000 2.624 30 S HA 0.444 4.915 4.470 0.001 0.000 0.263 30 S C 0.678 175.365 174.600 0.145 0.000 1.287 30 S CA 0.853 59.112 58.200 0.098 0.000 0.990 30 S CB 0.810 64.052 63.200 0.069 0.000 0.950 30 S HN 1.615 nan 8.310 nan 0.000 0.561 31 N N -0.030 118.776 118.700 0.176 0.000 2.727 31 N HA -0.152 4.588 4.740 0.001 0.000 0.249 31 N C -0.806 174.800 175.510 0.160 0.000 1.048 31 N CA 0.851 53.993 53.050 0.155 0.000 0.714 31 N CB -1.083 37.427 38.487 0.039 0.000 0.959 31 N HN 0.715 nan 8.380 nan 0.000 0.544 32 W N 1.107 122.427 121.300 0.033 0.000 2.381 32 W HA 0.343 5.003 4.660 0.001 0.000 0.321 32 W C -0.477 176.086 176.519 0.073 0.000 1.407 32 W CA -0.377 56.957 57.345 -0.019 0.000 1.274 32 W CB 0.248 29.633 29.460 -0.124 0.000 1.310 32 W HN 0.118 nan 8.180 nan 0.000 0.551 33 C N 8.223 127.205 119.300 -0.530 0.000 2.507 33 C HA 0.600 5.061 4.460 0.001 0.000 0.319 33 C C 0.251 174.887 174.990 -0.590 0.000 1.208 33 C CA -0.703 58.129 59.018 -0.310 0.000 1.619 33 C CB 1.259 28.990 27.740 -0.014 0.000 2.230 33 C HN 0.575 nan 8.230 nan 0.000 0.492 34 M N 2.819 122.283 119.600 -0.226 0.000 2.326 34 M HA 0.638 5.119 4.480 0.001 0.000 0.306 34 M C 0.152 176.400 176.300 -0.087 0.000 1.054 34 M CA 0.099 55.261 55.300 -0.229 0.000 0.922 34 M CB 1.915 34.433 32.600 -0.137 0.000 1.632 34 M HN 0.966 nan 8.290 nan 0.000 0.436 35 G N 1.848 110.521 108.800 -0.211 0.000 2.731 35 G HA2 0.694 4.655 3.960 0.001 0.000 0.309 35 G HA3 0.694 4.655 3.960 0.001 0.000 0.309 35 G C -2.496 172.217 174.900 -0.312 0.000 1.273 35 G CA -0.412 44.621 45.100 -0.112 0.000 0.798 35 G HN 0.657 nan 8.290 nan 0.000 0.509 36 W N -0.408 120.880 121.300 -0.019 0.000 3.022 36 W HA 0.634 5.295 4.660 0.001 0.000 0.335 36 W C -1.667 174.845 176.519 -0.011 0.000 1.133 36 W CA -0.756 56.614 57.345 0.042 0.000 1.219 36 W CB 2.379 31.916 29.460 0.128 0.000 1.409 36 W HN 0.272 nan 8.180 nan 0.000 0.507 37 F N 1.391 121.435 119.950 0.157 0.000 2.470 37 F HA 0.515 5.042 4.527 0.001 0.000 0.329 37 F C 0.455 176.319 175.800 0.107 0.000 1.072 37 F CA -0.873 57.205 58.000 0.131 0.000 0.989 37 F CB 1.591 40.655 39.000 0.106 0.000 1.193 37 F HN 0.025 nan 8.300 nan 0.000 0.481 38 R N 2.448 123.052 120.500 0.174 0.000 2.371 38 R HA 0.233 4.574 4.340 0.001 0.000 0.312 38 R C -1.112 175.199 176.300 0.019 0.000 0.980 38 R CA -0.470 55.549 56.100 -0.135 0.000 0.867 38 R CB 0.897 31.093 30.300 -0.173 0.000 1.163 38 R HN 0.700 nan 8.270 nan 0.000 0.492 39 Q N 6.082 125.902 119.800 0.033 0.000 2.431 39 Q HA 0.236 4.576 4.340 0.001 0.000 0.249 39 Q C -1.007 175.006 176.000 0.021 0.000 1.025 39 Q CA -0.609 55.264 55.803 0.116 0.000 0.835 39 Q CB 0.884 29.804 28.738 0.304 0.000 1.207 39 Q HN 0.581 nan 8.270 nan 0.000 0.490 40 L N 2.335 123.566 121.223 0.013 0.000 2.426 40 L HA 0.295 4.636 4.340 0.001 0.000 0.271 40 L C 0.551 177.440 176.870 0.032 0.000 1.169 40 L CA -0.353 54.492 54.840 0.008 0.000 0.836 40 L CB 0.756 42.821 42.059 0.011 0.000 1.112 40 L HN 0.640 nan 8.230 nan 0.000 0.465 41 A N 2.862 125.699 122.820 0.029 0.000 2.512 41 A HA 0.371 4.691 4.320 0.001 0.000 0.278 41 A C 1.286 178.890 177.584 0.033 0.000 1.128 41 A CA 0.788 52.846 52.037 0.035 0.000 0.818 41 A CB -1.082 17.936 19.000 0.030 0.000 1.044 41 A HN 1.120 nan 8.150 nan 0.000 0.526 42 G N 1.931 110.754 108.800 0.039 0.000 2.313 42 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 42 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 42 G C 0.630 175.550 174.900 0.034 0.000 1.023 42 G CA 0.328 45.448 45.100 0.033 0.000 0.626 42 G HN 0.694 nan 8.290 nan 0.000 0.503 43 K N 0.903 121.326 120.400 0.038 0.000 2.179 43 K HA 0.462 4.783 4.320 0.001 0.000 0.238 43 K C 0.263 176.895 176.600 0.052 0.000 1.033 43 K CA -0.471 55.840 56.287 0.039 0.000 0.926 43 K CB 0.346 32.867 32.500 0.035 0.000 1.151 43 K HN 0.293 nan 8.250 nan 0.000 0.492 44 E N 2.116 122.349 120.200 0.055 0.000 2.313 44 E HA 0.198 4.548 4.350 0.001 0.000 0.276 44 E C -2.192 174.473 176.600 0.108 0.000 1.031 44 E CA -1.788 54.654 56.400 0.069 0.000 0.857 44 E CB 0.682 30.418 29.700 0.060 0.000 1.040 44 E HN 0.180 nan 8.360 nan 0.000 0.408 45 P HA -0.011 nan 4.420 nan 0.000 0.267 45 P C -0.802 176.699 177.300 0.335 0.000 1.205 45 P CA 0.362 63.616 63.100 0.257 0.000 0.765 45 P CB 0.375 32.226 31.700 0.251 0.000 0.828 46 E N 2.486 122.893 120.200 0.344 0.000 2.314 46 E HA 0.368 4.719 4.350 0.001 0.000 0.272 46 E C -0.919 175.650 176.600 -0.052 0.000 0.884 46 E CA -1.169 55.360 56.400 0.214 0.000 0.753 46 E CB 1.216 30.980 29.700 0.106 0.000 1.213 46 E HN 0.160 nan 8.360 nan 0.000 0.432 47 L N 3.784 124.751 121.223 -0.427 0.000 2.534 47 L HA 0.025 4.365 4.340 0.001 0.000 0.271 47 L C 0.260 177.023 176.870 -0.178 0.000 1.178 47 L CA 0.559 54.943 54.840 -0.760 0.000 0.907 47 L CB 1.393 43.076 42.059 -0.627 0.000 1.164 47 L HN 0.802 nan 8.230 nan 0.000 0.482 48 V N 6.353 126.206 119.914 -0.102 0.000 3.307 48 V HA 0.225 4.346 4.120 0.001 0.000 0.244 48 V C 0.217 176.347 176.094 0.060 0.000 1.196 48 V CA 0.360 62.692 62.300 0.053 0.000 1.132 48 V CB 1.480 33.392 31.823 0.148 0.000 0.875 48 V HN 0.556 nan 8.190 nan 0.000 0.468 49 V N -0.047 119.911 119.914 0.074 0.000 2.969 49 V HA 0.886 5.007 4.120 0.001 0.000 0.304 49 V C -1.344 174.743 176.094 -0.011 0.000 1.192 49 V CA 0.300 62.597 62.300 -0.006 0.000 0.962 49 V CB 1.852 33.762 31.823 0.145 0.000 1.045 49 V HN 0.553 nan 8.190 nan 0.000 0.428 50 A N 4.960 127.669 122.820 -0.185 0.000 2.605 50 A HA 0.868 5.189 4.320 0.001 0.000 0.294 50 A C -2.163 175.380 177.584 -0.068 0.000 1.062 50 A CA -0.417 51.556 52.037 -0.106 0.000 0.682 50 A CB 1.801 20.700 19.000 -0.169 0.000 1.278 50 A HN 1.543 nan 8.150 nan 0.000 0.410 51 L N 1.237 122.576 121.223 0.194 0.000 2.406 51 L HA 0.575 4.916 4.340 0.001 0.000 0.272 51 L C -0.558 176.557 176.870 0.408 0.000 0.980 51 L CA -0.392 54.611 54.840 0.272 0.000 0.831 51 L CB 1.721 43.868 42.059 0.147 0.000 1.253 51 L HN 0.828 nan 8.230 nan 0.000 0.406 52 N N 3.012 121.963 118.700 0.419 0.000 2.411 52 N HA 0.193 4.933 4.740 0.001 0.000 0.259 52 N C 0.394 176.108 175.510 0.340 0.000 1.103 52 N CA -0.173 53.050 53.050 0.288 0.000 0.954 52 N CB 0.623 39.158 38.487 0.080 0.000 1.085 52 N HN 0.559 nan 8.380 nan 0.000 0.485 53 F N 1.636 121.699 119.950 0.189 0.000 2.163 53 F HA -0.067 4.461 4.527 0.001 0.000 0.297 53 F C 1.760 177.671 175.800 0.185 0.000 1.094 53 F CA 0.954 59.089 58.000 0.225 0.000 1.290 53 F CB -0.003 39.218 39.000 0.368 0.000 1.017 53 F HN 0.563 nan 8.300 nan 0.000 0.483 54 D N -1.876 118.756 120.400 0.387 0.000 2.219 54 D HA -0.160 4.481 4.640 0.001 0.000 0.205 54 D C 1.463 177.789 176.300 0.043 0.000 0.970 54 D CA 1.384 55.504 54.000 0.200 0.000 0.851 54 D CB -0.281 40.641 40.800 0.203 0.000 0.943 54 D HN 0.310 nan 8.370 nan 0.000 0.488 55 Y N -0.314 120.041 120.300 0.091 0.000 2.445 55 Y HA 0.121 4.672 4.550 0.001 0.000 0.247 55 Y C 0.027 175.967 175.900 0.066 0.000 1.129 55 Y CA -0.404 57.733 58.100 0.061 0.000 1.251 55 Y CB 0.590 39.071 38.460 0.036 0.000 1.176 55 Y HN -0.230 nan 8.280 nan 0.000 0.522 56 D N 0.995 121.510 120.400 0.190 0.000 2.697 56 D HA -0.230 4.411 4.640 0.001 0.000 0.235 56 D C -0.486 175.909 176.300 0.159 0.000 1.167 56 D CA 0.903 54.976 54.000 0.121 0.000 0.656 56 D CB -0.757 40.085 40.800 0.071 0.000 1.025 56 D HN 0.245 nan 8.370 nan 0.000 0.419 57 M N -0.158 119.569 119.600 0.212 0.000 2.518 57 M HA 0.418 4.898 4.480 0.001 0.000 0.300 57 M C 0.119 176.604 176.300 0.309 0.000 1.175 57 M CA -0.615 54.827 55.300 0.236 0.000 0.890 57 M CB 2.343 35.083 32.600 0.234 0.000 1.710 57 M HN 0.129 nan 8.290 nan 0.000 0.453 58 T N -1.147 113.551 114.554 0.240 0.000 2.940 58 T HA 0.675 5.026 4.350 0.001 0.000 0.288 58 T C -1.435 173.216 174.700 -0.081 0.000 1.045 58 T CA -0.664 61.471 62.100 0.057 0.000 1.018 58 T CB 1.904 70.737 68.868 -0.059 0.000 1.151 58 T HN 0.612 nan 8.240 nan 0.000 0.529 59 Y N 0.454 120.339 120.300 -0.692 0.000 2.477 59 Y HA 0.638 5.189 4.550 0.001 0.000 0.347 59 Y C -2.184 173.271 175.900 -0.741 0.000 0.981 59 Y CA -1.603 56.088 58.100 -0.683 0.000 1.033 59 Y CB 1.755 39.564 38.460 -1.086 0.000 1.245 59 Y HN 0.778 nan 8.280 nan 0.000 0.455 60 Y N 3.648 123.313 120.300 -1.059 0.000 2.406 60 Y HA 0.713 5.263 4.550 0.001 0.000 0.340 60 Y C 0.066 175.362 175.900 -1.006 0.000 0.975 60 Y CA -1.075 56.562 58.100 -0.772 0.000 1.056 60 Y CB 1.826 40.064 38.460 -0.370 0.000 1.210 60 Y HN 0.854 nan 8.280 nan 0.000 0.448 61 A N 1.952 124.492 122.820 -0.467 0.000 2.462 61 A HA 0.094 4.415 4.320 0.001 0.000 0.243 61 A C 1.011 178.489 177.584 -0.177 0.000 1.076 61 A CA -0.180 51.712 52.037 -0.242 0.000 0.773 61 A CB 0.205 19.162 19.000 -0.072 0.000 1.010 61 A HN 0.924 nan 8.150 nan 0.000 0.493 62 D N 1.408 121.739 120.400 -0.115 0.000 2.172 62 D HA -0.177 4.464 4.640 0.001 0.000 0.196 62 D C 2.198 178.428 176.300 -0.116 0.000 0.999 62 D CA 2.144 56.087 54.000 -0.097 0.000 0.856 62 D CB -0.123 40.647 40.800 -0.050 0.000 0.934 62 D HN 0.705 nan 8.370 nan 0.000 0.453 63 S N 0.061 115.689 115.700 -0.119 0.000 2.453 63 S HA -0.084 4.387 4.470 0.001 0.000 0.231 63 S C 1.977 176.433 174.600 -0.240 0.000 1.005 63 S CA 0.885 59.000 58.200 -0.142 0.000 0.949 63 S CB -0.187 62.947 63.200 -0.110 0.000 0.774 63 S HN 0.253 nan 8.310 nan 0.000 0.510 64 V N -2.419 117.310 119.914 -0.308 0.000 3.427 64 V HA 0.458 4.579 4.120 0.001 0.000 0.305 64 V C 0.194 176.071 176.094 -0.361 0.000 1.412 64 V CA -0.754 61.224 62.300 -0.537 0.000 1.086 64 V CB -0.798 30.505 31.823 -0.866 0.000 0.964 64 V HN 0.133 nan 8.190 nan 0.000 0.439 65 K N 1.504 121.752 120.400 -0.255 0.000 2.416 65 K HA 0.484 4.805 4.320 0.001 0.000 0.283 65 K C 1.383 177.831 176.600 -0.254 0.000 1.037 65 K CA 1.288 57.418 56.287 -0.262 0.000 0.995 65 K CB 0.407 32.793 32.500 -0.190 0.000 0.938 65 K HN 0.635 nan 8.250 nan 0.000 0.475 66 G N 3.468 112.079 108.800 -0.316 0.000 2.299 66 G HA2 -0.336 3.624 3.960 0.001 0.000 0.237 66 G HA3 -0.336 3.624 3.960 0.001 0.000 0.237 66 G C 1.047 175.860 174.900 -0.146 0.000 1.027 66 G CA 0.445 45.414 45.100 -0.218 0.000 0.619 66 G HN 0.651 nan 8.290 nan 0.000 0.513 67 R N -0.949 119.478 120.500 -0.121 0.000 2.105 67 R HA 0.361 4.701 4.340 0.001 0.000 0.214 67 R C 0.466 176.923 176.300 0.262 0.000 1.091 67 R CA 0.602 56.716 56.100 0.023 0.000 1.007 67 R CB 0.055 30.334 30.300 -0.036 0.000 0.912 67 R HN 0.267 nan 8.270 nan 0.000 0.450 68 F N 0.668 120.544 119.950 -0.123 0.000 2.399 68 F HA 0.382 4.910 4.527 0.001 0.000 0.334 68 F C 0.253 176.036 175.800 -0.029 0.000 1.097 68 F CA -0.991 56.973 58.000 -0.061 0.000 1.076 68 F CB 1.783 40.790 39.000 0.012 0.000 1.162 68 F HN -0.237 nan 8.300 nan 0.000 0.495 69 T N 2.275 116.940 114.554 0.185 0.000 2.886 69 T HA 0.597 4.948 4.350 0.001 0.000 0.292 69 T C -1.042 173.783 174.700 0.209 0.000 1.012 69 T CA -0.596 61.626 62.100 0.204 0.000 0.982 69 T CB 2.201 71.109 68.868 0.067 0.000 1.018 69 T HN 0.240 nan 8.240 nan 0.000 0.451 70 V N 3.171 123.259 119.914 0.289 0.000 2.487 70 V HA 0.820 4.941 4.120 0.001 0.000 0.298 70 V C -0.320 175.885 176.094 0.185 0.000 1.028 70 V CA -0.502 61.926 62.300 0.213 0.000 0.860 70 V CB 1.787 33.721 31.823 0.185 0.000 0.991 70 V HN 1.095 nan 8.190 nan 0.000 0.427 71 S N 5.693 121.510 115.700 0.195 0.000 2.588 71 S HA 0.818 5.288 4.470 0.001 0.000 0.275 71 S C -0.642 174.089 174.600 0.218 0.000 1.130 71 S CA -1.024 57.271 58.200 0.159 0.000 0.855 71 S CB 2.509 65.783 63.200 0.124 0.000 1.116 71 S HN 0.876 nan 8.310 nan 0.000 0.472 72 R N 0.864 121.427 120.500 0.106 0.000 2.893 72 R HA 0.634 4.975 4.340 0.001 0.000 0.223 72 R C -0.478 175.938 176.300 0.194 0.000 1.433 72 R CA -0.741 55.422 56.100 0.106 0.000 1.063 72 R CB 0.135 30.320 30.300 -0.192 0.000 1.758 72 R HN 0.592 nan 8.270 nan 0.000 0.524 73 D N -1.698 118.814 120.400 0.188 0.000 3.094 73 D HA 0.161 4.801 4.640 0.001 0.000 0.267 73 D C 0.441 176.808 176.300 0.111 0.000 1.542 73 D CA 1.430 55.539 54.000 0.181 0.000 1.157 73 D CB 0.908 41.852 40.800 0.241 0.000 1.098 73 D HN 0.652 nan 8.370 nan 0.000 0.340 74 S N -1.594 114.182 115.700 0.127 0.000 7.170 74 S HA 0.074 4.545 4.470 0.001 0.000 0.067 74 S C 0.953 175.632 174.600 0.132 0.000 1.517 74 S CA 0.116 58.382 58.200 0.109 0.000 0.948 74 S CB -0.181 63.064 63.200 0.076 0.000 1.118 74 S HN 0.190 nan 8.310 nan 0.000 0.546 75 G N 1.430 110.289 108.800 0.099 0.000 3.316 75 G HA2 0.535 4.496 3.960 0.001 0.000 0.255 75 G HA3 0.535 4.496 3.960 0.001 0.000 0.255 75 G C 0.225 175.180 174.900 0.091 0.000 0.880 75 G CA -0.116 45.035 45.100 0.085 0.000 1.956 75 G HN 0.474 nan 8.290 nan 0.000 0.634 76 K N -0.454 120.020 120.400 0.124 0.000 2.620 76 K HA 0.058 4.379 4.320 0.001 0.000 0.208 76 K C 0.829 177.509 176.600 0.133 0.000 1.582 76 K CA -0.206 56.153 56.287 0.120 0.000 1.083 76 K CB 0.591 33.176 32.500 0.141 0.000 1.420 76 K HN 0.318 nan 8.250 nan 0.000 0.582 77 N N 1.595 120.423 118.700 0.213 0.000 2.735 77 N HA -0.133 4.608 4.740 0.001 0.000 0.248 77 N C -1.521 174.143 175.510 0.258 0.000 1.083 77 N CA 1.040 54.242 53.050 0.253 0.000 0.703 77 N CB -0.447 38.083 38.487 0.071 0.000 1.005 77 N HN 0.085 nan 8.380 nan 0.000 0.550 78 T N -0.504 114.207 114.554 0.262 0.000 2.885 78 T HA 0.651 5.001 4.350 0.001 0.000 0.285 78 T C -0.381 174.358 174.700 0.066 0.000 1.019 78 T CA -0.552 61.586 62.100 0.063 0.000 1.010 78 T CB 2.470 71.274 68.868 -0.107 0.000 1.022 78 T HN -0.062 nan 8.240 nan 0.000 0.466 79 V N 2.870 122.754 119.914 -0.051 0.000 2.577 79 V HA 0.453 4.574 4.120 0.001 0.000 0.303 79 V C -1.479 174.645 176.094 0.050 0.000 1.042 79 V CA -0.927 61.411 62.300 0.063 0.000 0.872 79 V CB 1.380 33.326 31.823 0.206 0.000 0.998 79 V HN 0.831 nan 8.190 nan 0.000 0.423 80 Y N 4.672 125.135 120.300 0.272 0.000 2.361 80 Y HA 0.672 5.222 4.550 0.001 0.000 0.332 80 Y C -0.115 175.817 175.900 0.053 0.000 1.101 80 Y CA -0.866 57.336 58.100 0.171 0.000 1.137 80 Y CB 1.688 40.186 38.460 0.064 0.000 1.207 80 Y HN 0.482 nan 8.280 nan 0.000 0.463 81 L N 3.742 124.893 121.223 -0.120 0.000 2.318 81 L HA 0.445 4.786 4.340 0.001 0.000 0.277 81 L C -0.877 175.763 176.870 -0.383 0.000 1.008 81 L CA -0.848 53.736 54.840 -0.425 0.000 0.846 81 L CB 1.053 42.399 42.059 -1.188 0.000 1.220 81 L HN 0.613 nan 8.230 nan 0.000 0.423 82 Q N 5.081 124.739 119.800 -0.237 0.000 2.406 82 Q HA 0.467 4.807 4.340 0.001 0.000 0.242 82 Q C -1.118 174.670 176.000 -0.353 0.000 1.036 82 Q CA 0.269 55.927 55.803 -0.242 0.000 0.904 82 Q CB 0.702 29.366 28.738 -0.123 0.000 1.244 82 Q HN 0.676 nan 8.270 nan 0.000 0.478 83 M N 3.620 122.895 119.600 -0.542 0.000 2.157 83 M HA 0.437 4.918 4.480 0.001 0.000 0.354 83 M C -0.529 175.606 176.300 -0.274 0.000 1.170 83 M CA -0.427 54.420 55.300 -0.756 0.000 1.060 83 M CB 1.047 32.918 32.600 -1.216 0.000 1.615 83 M HN 0.453 nan 8.290 nan 0.000 0.460 84 N N 0.522 119.205 118.700 -0.029 0.000 2.312 84 N HA 0.401 5.142 4.740 0.001 0.000 0.296 84 N C -0.643 174.925 175.510 0.097 0.000 1.193 84 N CA -0.478 52.583 53.050 0.018 0.000 0.773 84 N CB 1.965 40.452 38.487 0.000 0.000 1.435 84 N HN 0.674 nan 8.380 nan 0.000 0.484 85 S N -0.147 115.577 115.700 0.041 0.000 3.628 85 S HA -0.196 4.275 4.470 0.001 0.000 0.373 85 S C -0.057 174.582 174.600 0.064 0.000 0.968 85 S CA 0.039 58.260 58.200 0.036 0.000 1.215 85 S CB -1.600 61.610 63.200 0.017 0.000 0.912 85 S HN 0.417 nan 8.310 nan 0.000 0.495 86 L N 1.355 122.619 121.223 0.067 0.000 2.462 86 L HA 0.238 4.578 4.340 0.001 0.000 0.272 86 L C 0.817 177.718 176.870 0.052 0.000 1.166 86 L CA 1.023 55.916 54.840 0.089 0.000 0.880 86 L CB 0.420 42.509 42.059 0.051 0.000 1.142 86 L HN 0.224 nan 8.230 nan 0.000 0.473 87 K N 5.732 126.165 120.400 0.056 0.000 2.098 87 K HA 0.325 4.645 4.320 0.001 0.000 0.258 87 K C -1.521 175.103 176.600 0.039 0.000 0.973 87 K CA -1.550 54.756 56.287 0.031 0.000 0.898 87 K CB 0.911 33.419 32.500 0.013 0.000 1.057 87 K HN 0.292 nan 8.250 nan 0.000 0.447 88 P HA -0.207 nan 4.420 nan 0.000 0.223 88 P C 0.114 177.435 177.300 0.034 0.000 1.144 88 P CA 1.313 64.430 63.100 0.028 0.000 0.783 88 P CB 0.188 31.899 31.700 0.018 0.000 0.771 89 E N -0.631 119.589 120.200 0.032 0.000 2.465 89 E HA 0.011 4.361 4.350 0.001 0.000 0.191 89 E C 0.388 177.021 176.600 0.054 0.000 1.053 89 E CA 0.132 56.551 56.400 0.032 0.000 0.869 89 E CB -0.413 29.296 29.700 0.014 0.000 0.977 89 E HN 0.291 nan 8.360 nan 0.000 0.483 90 D N 2.495 122.949 120.400 0.089 0.000 2.388 90 D HA -0.002 4.639 4.640 0.001 0.000 0.221 90 D C 0.000 176.425 176.300 0.209 0.000 1.133 90 D CA 0.253 54.357 54.000 0.172 0.000 0.831 90 D CB 0.659 41.596 40.800 0.229 0.000 0.962 90 D HN 0.171 nan 8.370 nan 0.000 0.502 91 T N -0.204 114.424 114.554 0.124 0.000 2.775 91 T HA 0.557 4.908 4.350 0.001 0.000 0.287 91 T C 0.035 174.787 174.700 0.087 0.000 0.909 91 T CA -0.571 61.595 62.100 0.109 0.000 1.081 91 T CB 1.189 70.095 68.868 0.063 0.000 0.891 91 T HN 0.055 nan 8.240 nan 0.000 0.544 92 A N 3.691 126.582 122.820 0.119 0.000 2.599 92 A HA 0.717 5.038 4.320 0.001 0.000 0.290 92 A C -0.931 176.647 177.584 -0.010 0.000 1.101 92 A CA -1.161 50.862 52.037 -0.023 0.000 0.674 92 A CB 1.205 20.072 19.000 -0.222 0.000 1.277 92 A HN 0.963 nan 8.150 nan 0.000 0.419 93 I N 0.677 121.177 120.570 -0.116 0.000 2.352 93 I HA 0.532 4.702 4.170 0.001 0.000 0.290 93 I C -1.510 174.399 176.117 -0.346 0.000 1.036 93 I CA -0.261 60.929 61.300 -0.183 0.000 1.336 93 I CB 0.264 38.108 38.000 -0.260 0.000 1.407 93 I HN 0.492 nan 8.210 nan 0.000 0.497 94 Y N 7.343 127.505 120.300 -0.229 0.000 2.353 94 Y HA 0.364 4.915 4.550 0.001 0.000 0.340 94 Y C -0.883 174.954 175.900 -0.105 0.000 0.972 94 Y CA -0.149 57.915 58.100 -0.060 0.000 1.157 94 Y CB 0.664 39.130 38.460 0.010 0.000 1.157 94 Y HN 0.408 nan 8.280 nan 0.000 0.495 95 Y N 2.286 122.671 120.300 0.141 0.000 2.341 95 Y HA 0.291 4.841 4.550 0.001 0.000 0.340 95 Y C 0.588 176.275 175.900 -0.355 0.000 0.997 95 Y CA -0.787 57.164 58.100 -0.249 0.000 1.149 95 Y CB 0.777 38.804 38.460 -0.723 0.000 1.171 95 Y HN 0.640 nan 8.280 nan 0.000 0.494 96 c N 3.930 122.312 118.600 -0.363 0.000 2.644 96 c HA 0.800 5.371 4.570 0.001 0.000 0.417 96 c C 0.327 174.014 174.090 -0.672 0.000 1.304 96 c CA -0.276 55.559 56.329 -0.824 0.000 2.035 96 c CB -1.418 40.658 42.510 -0.723 0.000 2.673 96 c HN 0.901 nan 8.230 nan 0.000 0.602 97 A N 4.077 126.552 122.820 -0.574 0.000 2.498 97 A HA 0.972 5.292 4.320 0.001 0.000 0.298 97 A C -0.768 176.725 177.584 -0.151 0.000 1.075 97 A CA 0.024 51.863 52.037 -0.329 0.000 0.714 97 A CB 1.502 20.269 19.000 -0.388 0.000 1.299 97 A HN 2.263 nan 8.150 nan 0.000 0.407 98 A N 1.121 123.984 122.820 0.071 0.000 2.517 98 A HA 0.903 5.223 4.320 0.001 0.000 0.297 98 A C -0.547 177.013 177.584 -0.041 0.000 1.050 98 A CA -0.285 51.652 52.037 -0.168 0.000 0.694 98 A CB 1.287 20.084 19.000 -0.339 0.000 1.277 98 A HN 1.870 nan 8.150 nan 0.000 0.400 99 R N -0.178 120.100 120.500 -0.371 0.000 2.716 99 R HA 0.744 5.085 4.340 0.001 0.000 0.271 99 R C -1.258 174.969 176.300 -0.121 0.000 1.028 99 R CA -0.234 55.745 56.100 -0.202 0.000 0.883 99 R CB 1.217 31.246 30.300 -0.452 0.000 1.250 99 R HN 0.993 nan 8.270 nan 0.000 0.465 100 S N -0.059 115.688 115.700 0.078 0.000 2.433 100 S HA 0.618 5.088 4.470 0.001 0.000 0.310 100 S C 0.524 175.119 174.600 -0.008 0.000 1.097 100 S CA 0.502 58.782 58.200 0.134 0.000 1.103 100 S CB 0.843 64.161 63.200 0.197 0.000 0.992 100 S HN 1.233 nan 8.310 nan 0.000 0.469 101 G N 2.468 111.246 108.800 -0.038 0.000 2.370 101 G HA2 0.367 4.328 3.960 0.001 0.000 0.174 101 G HA3 0.367 4.328 3.960 0.001 0.000 0.174 101 G C 0.869 175.680 174.900 -0.148 0.000 1.002 101 G CA 0.126 45.177 45.100 -0.081 0.000 0.730 101 G HN 2.015 nan 8.290 nan 0.000 0.497 102 G N -0.913 107.763 108.800 -0.206 0.000 2.566 102 G HA2 0.261 4.221 3.960 0.001 0.000 0.599 102 G HA3 0.261 4.221 3.960 0.001 0.000 0.599 102 G C -0.176 174.571 174.900 -0.255 0.000 1.292 102 G CA -0.417 44.469 45.100 -0.356 0.000 0.922 102 G HN 1.027 nan 8.290 nan 0.000 0.514 103 F N 0.644 120.533 119.950 -0.102 0.000 2.471 103 F HA 0.556 5.083 4.527 0.001 0.000 0.353 103 F C 1.140 176.890 175.800 -0.082 0.000 1.113 103 F CA 0.636 58.579 58.000 -0.094 0.000 1.262 103 F CB 1.583 40.469 39.000 -0.190 0.000 1.146 103 F HN 0.564 nan 8.300 nan 0.000 0.578 104 S N 1.020 116.867 115.700 0.244 0.000 2.536 104 S HA 0.258 4.728 4.470 0.001 0.000 0.271 104 S C 0.082 174.899 174.600 0.362 0.000 1.134 104 S CA -0.624 57.706 58.200 0.216 0.000 0.897 104 S CB 1.921 65.200 63.200 0.132 0.000 1.094 104 S HN 0.555 nan 8.310 nan 0.000 0.473 105 S N 2.247 118.084 115.700 0.229 0.000 2.528 105 S HA 0.187 4.657 4.470 0.001 0.000 0.219 105 S C 0.589 175.434 174.600 0.409 0.000 0.985 105 S CA 0.013 58.375 58.200 0.270 0.000 0.914 105 S CB -0.309 62.966 63.200 0.124 0.000 0.776 105 S HN 0.669 nan 8.310 nan 0.000 0.526 106 N N 2.165 121.060 118.700 0.325 0.000 2.470 106 N HA 0.133 4.874 4.740 0.001 0.000 0.268 106 N C -0.531 175.112 175.510 0.222 0.000 1.136 106 N CA -0.123 53.052 53.050 0.209 0.000 0.961 106 N CB 0.518 39.072 38.487 0.111 0.000 1.067 106 N HN -0.104 nan 8.380 nan 0.000 0.468 107 R N 2.186 122.667 120.500 -0.032 0.000 3.641 107 R HA 0.078 4.419 4.340 0.001 0.000 0.189 107 R C 0.621 176.795 176.300 -0.210 0.000 1.706 107 R CA -0.061 55.838 56.100 -0.335 0.000 1.311 107 R CB -0.433 29.500 30.300 -0.612 0.000 1.330 107 R HN 0.747 nan 8.270 nan 0.000 0.727 108 E N -0.469 119.731 120.200 -0.001 0.000 4.072 108 E HA 0.189 4.540 4.350 0.001 0.000 0.247 108 E C -0.236 176.359 176.600 -0.008 0.000 1.033 108 E CA -0.719 55.665 56.400 -0.026 0.000 1.019 108 E CB 0.168 29.865 29.700 -0.004 0.000 2.662 108 E HN 0.056 nan 8.360 nan 0.000 0.514 109 L N 2.367 123.573 121.223 -0.028 0.000 2.727 109 L HA 0.274 4.614 4.340 0.001 0.000 0.237 109 L C -0.882 175.934 176.870 -0.091 0.000 1.370 109 L CA 0.317 55.130 54.840 -0.044 0.000 1.248 109 L CB -1.407 40.616 42.059 -0.060 0.000 1.556 109 L HN 0.402 nan 8.230 nan 0.000 0.420 110 Y N 0.514 120.825 120.300 0.017 0.000 2.504 110 Y HA 0.062 4.613 4.550 0.001 0.000 0.351 110 Y C 1.698 177.642 175.900 0.074 0.000 0.988 110 Y CA -0.233 57.911 58.100 0.073 0.000 1.239 110 Y CB 0.604 39.164 38.460 0.166 0.000 1.128 110 Y HN 0.344 nan 8.280 nan 0.000 0.525 111 D N 2.337 122.843 120.400 0.177 0.000 2.263 111 D HA -0.066 4.575 4.640 0.001 0.000 0.208 111 D C 0.954 177.364 176.300 0.183 0.000 0.971 111 D CA 0.810 54.903 54.000 0.155 0.000 0.867 111 D CB 0.322 41.219 40.800 0.162 0.000 0.929 111 D HN 0.650 nan 8.370 nan 0.000 0.492 112 G N -0.370 108.568 108.800 0.230 0.000 2.530 112 G HA2 0.376 4.337 3.960 0.001 0.000 0.316 112 G HA3 0.376 4.337 3.960 0.001 0.000 0.316 112 G C -1.670 173.382 174.900 0.254 0.000 1.298 112 G CA -0.575 44.645 45.100 0.200 0.000 0.948 112 G HN 0.044 nan 8.290 nan 0.000 0.486 113 W N 3.336 124.626 121.300 -0.017 0.000 2.756 113 W HA 0.526 5.186 4.660 0.001 0.000 0.333 113 W C 0.072 176.580 176.519 -0.017 0.000 1.025 113 W CA -0.971 56.333 57.345 -0.068 0.000 1.246 113 W CB 1.799 31.183 29.460 -0.127 0.000 1.358 113 W HN 0.842 nan 8.180 nan 0.000 0.444 114 G N 2.462 111.058 108.800 -0.339 0.000 2.634 114 G HA2 0.044 4.005 3.960 0.001 0.000 0.255 114 G HA3 0.044 4.005 3.960 0.001 0.000 0.255 114 G C 0.214 175.115 174.900 0.002 0.000 1.205 114 G CA -0.100 44.910 45.100 -0.150 0.000 0.884 114 G HN 0.663 nan 8.290 nan 0.000 0.549 115 Q N -0.592 119.263 119.800 0.092 0.000 2.451 115 Q HA 0.327 4.668 4.340 0.001 0.000 0.206 115 Q C 1.288 177.397 176.000 0.182 0.000 0.947 115 Q CA 0.934 56.847 55.803 0.184 0.000 0.937 115 Q CB 0.195 29.004 28.738 0.119 0.000 1.025 115 Q HN 1.129 nan 8.270 nan 0.000 0.511 116 G N -0.333 108.490 108.800 0.039 0.000 2.661 116 G HA2 -0.125 3.836 3.960 0.001 0.000 0.685 116 G HA3 -0.125 3.836 3.960 0.001 0.000 0.685 116 G C -0.696 174.140 174.900 -0.107 0.000 1.298 116 G CA -0.427 44.520 45.100 -0.255 0.000 0.855 116 G HN 0.150 nan 8.290 nan 0.000 0.560 117 T N -1.198 113.287 114.554 -0.116 0.000 3.193 117 T HA 0.526 4.877 4.350 0.001 0.000 0.332 117 T C -0.563 174.133 174.700 -0.008 0.000 1.208 117 T CA 0.077 62.160 62.100 -0.027 0.000 1.080 117 T CB 1.799 70.675 68.868 0.015 0.000 1.180 117 T HN 1.206 nan 8.240 nan 0.000 0.469 118 Q N 3.386 123.183 119.800 -0.005 0.000 2.296 118 Q HA 0.497 4.838 4.340 0.001 0.000 0.263 118 Q C -0.968 175.050 176.000 0.030 0.000 1.026 118 Q CA -0.069 55.745 55.803 0.018 0.000 0.912 118 Q CB 0.471 29.214 28.738 0.009 0.000 1.198 118 Q HN 0.581 nan 8.270 nan 0.000 0.407 119 V N 5.123 125.089 119.914 0.087 0.000 2.328 119 V HA 0.431 4.552 4.120 0.001 0.000 0.278 119 V C -0.340 175.796 176.094 0.070 0.000 1.021 119 V CA -0.536 61.790 62.300 0.044 0.000 0.838 119 V CB 1.532 33.344 31.823 -0.019 0.000 0.999 119 V HN 0.838 nan 8.190 nan 0.000 0.447 120 T N 4.583 119.152 114.554 0.024 0.000 2.792 120 T HA 0.562 4.913 4.350 0.001 0.000 0.280 120 T C -0.357 174.354 174.700 0.017 0.000 0.990 120 T CA -0.445 61.672 62.100 0.028 0.000 0.960 120 T CB 1.715 70.593 68.868 0.017 0.000 0.939 120 T HN 0.291 nan 8.240 nan 0.000 0.439 121 V N 3.824 123.756 119.914 0.028 0.000 2.326 121 V HA 0.471 4.591 4.120 0.001 0.000 0.281 121 V C 0.545 176.649 176.094 0.017 0.000 1.015 121 V CA -0.735 61.577 62.300 0.021 0.000 0.823 121 V CB 0.713 32.556 31.823 0.034 0.000 1.009 121 V HN 1.078 nan 8.190 nan 0.000 0.436 122 S N 3.323 119.028 115.700 0.009 0.000 2.623 122 S HA 0.595 5.066 4.470 0.001 0.000 0.287 122 S C 0.484 175.087 174.600 0.005 0.000 1.123 122 S CA -0.517 57.688 58.200 0.007 0.000 1.016 122 S CB 1.312 64.515 63.200 0.004 0.000 1.233 122 S HN 0.490 nan 8.310 nan 0.000 0.512 123 S N 0.000 115.702 115.700 0.003 0.000 2.498 123 S HA 0.000 4.471 4.470 0.001 0.000 0.327 123 S CA 0.000 58.201 58.200 0.001 0.000 1.107 123 S CB 0.000 63.201 63.200 0.001 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517