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 1yat_1_A DATA FIRST_RESID -5 DATA SEQUENCE SEVIEGNVKI DRISPGDGAT FPKTGDLVTI HYTGTLENGQ KFDSSVDRGS DATA SEQUENCE PFQCNIGVGQ VIKGWDVGIP KLSVGEKARL TIPGPYAYGP RGFPGLIPPN DATA SEQUENCE STLVFDVELL KVN 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 -5 S HA 0.000 nan 4.470 nan 0.000 0.327 -5 S C 0.000 174.598 174.600 -0.003 0.000 1.055 -5 S CA 0.000 58.201 58.200 0.001 0.000 1.107 -5 S CB 0.000 63.202 63.200 0.003 0.000 0.593 -4 E N 1.454 121.651 120.200 -0.005 0.000 2.301 -4 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 -4 E C -0.793 175.796 176.600 -0.019 0.000 1.030 -4 E CA -1.032 55.361 56.400 -0.012 0.000 0.852 -4 E CB 1.476 31.170 29.700 -0.011 0.000 1.060 -4 E HN 0.473 nan 8.360 nan 0.000 0.401 -3 V N 5.064 124.963 119.914 -0.025 0.000 2.294 -3 V HA 0.239 4.359 4.120 -0.000 0.000 0.272 -3 V C 0.295 176.361 176.094 -0.046 0.000 1.027 -3 V CA -0.405 61.873 62.300 -0.037 0.000 0.823 -3 V CB -0.484 31.319 31.823 -0.034 0.000 1.030 -3 V HN 0.568 nan 8.190 nan 0.000 0.457 -2 I N 1.270 121.806 120.570 -0.057 0.000 3.932 -2 I HA 0.660 4.830 4.170 -0.000 0.000 0.256 -2 I C 0.479 176.540 176.117 -0.093 0.000 1.408 -2 I CA -0.989 60.276 61.300 -0.059 0.000 0.882 -2 I CB 0.443 38.417 38.000 -0.043 0.000 1.657 -2 I HN 0.357 nan 8.210 nan 0.000 0.733 -1 E N 0.825 120.980 120.200 -0.076 0.000 2.459 -1 E HA 0.265 4.615 4.350 -0.000 0.000 0.264 -1 E C 0.975 177.378 176.600 -0.329 0.000 1.055 -1 E CA 1.211 57.554 56.400 -0.095 0.000 0.957 -1 E CB -0.061 29.655 29.700 0.026 0.000 0.952 -1 E HN 0.960 nan 8.360 nan 0.000 0.448 0 G N 2.452 111.005 108.800 -0.411 0.000 2.200 0 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.267 0 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.267 0 G C 0.378 174.969 174.900 -0.515 0.000 0.993 0 G CA 0.502 45.119 45.100 -0.805 0.000 0.701 0 G HN 0.590 nan 8.290 nan 0.000 0.524 1 N N -2.752 115.775 118.700 -0.288 0.000 2.901 1 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 1 N C 0.516 175.928 175.510 -0.164 0.000 1.044 1 N CA 1.045 53.992 53.050 -0.172 0.000 0.847 1 N CB -1.405 37.007 38.487 -0.125 0.000 1.127 1 N HN 0.764 nan 8.380 nan 0.000 0.562 2 V N 0.965 120.751 119.914 -0.213 0.000 2.715 2 V HA 0.107 4.227 4.120 -0.000 0.000 0.299 2 V C 0.899 176.958 176.094 -0.059 0.000 1.054 2 V CA 0.282 62.514 62.300 -0.114 0.000 1.077 2 V CB 1.204 32.959 31.823 -0.114 0.000 0.972 2 V HN 0.033 nan 8.190 nan 0.000 0.484 3 K N 4.720 125.109 120.400 -0.018 0.000 2.182 3 K HA 0.656 4.976 4.320 -0.000 0.000 0.262 3 K C -0.971 175.631 176.600 0.003 0.000 0.957 3 K CA -0.366 55.916 56.287 -0.008 0.000 0.842 3 K CB 1.752 34.254 32.500 0.002 0.000 1.099 3 K HN 0.505 nan 8.250 nan 0.000 0.438 4 I N 2.175 122.744 120.570 -0.002 0.000 2.378 4 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 4 I C -0.715 175.406 176.117 0.007 0.000 0.992 4 I CA -0.668 60.633 61.300 0.002 0.000 1.154 4 I CB 1.698 39.696 38.000 -0.003 0.000 1.315 4 I HN 0.428 nan 8.210 nan 0.000 0.448 5 D N 6.858 127.265 120.400 0.012 0.000 2.453 5 D HA 0.236 4.876 4.640 -0.000 0.000 0.238 5 D C -0.348 175.960 176.300 0.013 0.000 1.088 5 D CA -0.609 53.398 54.000 0.013 0.000 0.854 5 D CB 1.586 42.395 40.800 0.015 0.000 1.076 5 D HN 0.261 nan 8.370 nan 0.000 0.533 6 R N 2.617 123.124 120.500 0.012 0.000 2.401 6 R HA 0.276 4.616 4.340 -0.000 0.000 0.299 6 R C 0.960 177.267 176.300 0.011 0.000 1.064 6 R CA -0.047 56.061 56.100 0.013 0.000 1.000 6 R CB 1.360 31.671 30.300 0.017 0.000 0.973 6 R HN 0.515 nan 8.270 nan 0.000 0.438 7 I N 0.212 120.788 120.570 0.010 0.000 3.300 7 I HA -0.036 4.134 4.170 -0.000 0.000 0.279 7 I C 0.636 176.756 176.117 0.006 0.000 1.172 7 I CA 0.510 61.815 61.300 0.008 0.000 1.431 7 I CB 0.474 38.480 38.000 0.010 0.000 1.240 7 I HN 0.519 nan 8.210 nan 0.000 0.453 8 S N 2.103 117.805 115.700 0.004 0.000 2.603 8 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 8 S C -2.910 171.687 174.600 -0.004 0.000 1.168 8 S CA -1.306 56.895 58.200 0.000 0.000 0.963 8 S CB 1.829 65.028 63.200 -0.000 0.000 1.078 8 S HN -0.174 nan 8.310 nan 0.000 0.477 9 P HA 0.345 nan 4.420 nan 0.000 0.270 9 P C 0.470 177.752 177.300 -0.031 0.000 1.223 9 P CA 0.084 63.177 63.100 -0.012 0.000 0.785 9 P CB 0.414 32.110 31.700 -0.006 0.000 0.923 10 G N 0.614 109.381 108.800 -0.056 0.000 2.828 10 G HA2 0.255 4.215 3.960 -0.000 0.000 0.244 10 G HA3 0.255 4.215 3.960 -0.000 0.000 0.244 10 G C 0.276 175.115 174.900 -0.101 0.000 1.365 10 G CA -0.367 44.674 45.100 -0.098 0.000 1.041 10 G HN 0.506 nan 8.290 nan 0.000 0.560 11 D N -1.537 118.780 120.400 -0.138 0.000 2.363 11 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 11 D C 1.687 177.924 176.300 -0.105 0.000 1.020 11 D CA 0.713 54.650 54.000 -0.105 0.000 0.892 11 D CB -0.556 40.183 40.800 -0.102 0.000 0.900 11 D HN 1.030 nan 8.370 nan 0.000 0.531 12 G N -0.305 108.406 108.800 -0.148 0.000 2.244 12 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.274 12 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.274 12 G C 0.885 175.779 174.900 -0.009 0.000 1.002 12 G CA 0.875 45.939 45.100 -0.059 0.000 0.740 12 G HN 0.922 nan 8.290 nan 0.000 0.516 13 A N -2.157 120.550 122.820 -0.189 0.000 1.895 13 A HA 0.538 4.858 4.320 -0.000 0.000 0.198 13 A C 1.049 178.556 177.584 -0.130 0.000 1.709 13 A CA 1.421 53.441 52.037 -0.027 0.000 1.194 13 A CB 0.413 19.418 19.000 0.009 0.000 1.260 13 A HN 0.684 nan 8.150 nan 0.000 0.441 14 T N 1.966 116.334 114.554 -0.309 0.000 2.863 14 T HA 0.536 4.886 4.350 -0.000 0.000 0.299 14 T C -0.991 173.479 174.700 -0.384 0.000 0.973 14 T CA 0.333 62.301 62.100 -0.220 0.000 0.994 14 T CB -0.753 68.027 68.868 -0.147 0.000 0.961 14 T HN 0.155 nan 8.240 nan 0.000 0.552 15 F N 4.083 124.029 119.950 -0.008 0.000 2.443 15 F HA 0.431 4.958 4.527 -0.000 0.000 0.335 15 F C -1.975 173.820 175.800 -0.009 0.000 1.104 15 F CA -2.914 55.080 58.000 -0.010 0.000 1.013 15 F CB 1.013 40.007 39.000 -0.010 0.000 1.136 15 F HN 0.286 nan 8.300 nan 0.000 0.470 16 P HA 0.121 nan 4.420 nan 0.000 0.268 16 P C -0.893 176.464 177.300 0.094 0.000 1.205 16 P CA -0.258 62.894 63.100 0.088 0.000 0.771 16 P CB 0.639 32.376 31.700 0.061 0.000 0.858 17 K N 1.132 121.569 120.400 0.062 0.000 2.281 17 K HA 0.370 4.690 4.320 -0.000 0.000 0.242 17 K C -0.093 176.527 176.600 0.033 0.000 0.971 17 K CA -0.723 55.593 56.287 0.047 0.000 0.834 17 K CB 0.920 33.446 32.500 0.042 0.000 1.181 17 K HN 0.234 nan 8.250 nan 0.000 0.435 18 T N 1.056 115.626 114.554 0.026 0.000 2.822 18 T HA 0.127 4.477 4.350 -0.000 0.000 0.288 18 T C 1.179 175.888 174.700 0.016 0.000 0.991 18 T CA 1.943 64.056 62.100 0.021 0.000 1.176 18 T CB -0.217 68.660 68.868 0.016 0.000 0.951 18 T HN 0.854 nan 8.240 nan 0.000 0.526 19 G N 3.928 112.736 108.800 0.014 0.000 2.232 19 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 19 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 19 G C -0.017 174.885 174.900 0.003 0.000 0.996 19 G CA -0.261 44.843 45.100 0.007 0.000 0.626 19 G HN 0.659 nan 8.290 nan 0.000 0.509 20 D N 0.412 120.818 120.400 0.009 0.000 2.423 20 D HA 0.396 5.036 4.640 -0.000 0.000 0.238 20 D C 0.579 176.876 176.300 -0.004 0.000 1.142 20 D CA -0.120 53.883 54.000 0.005 0.000 0.884 20 D CB 1.227 42.035 40.800 0.014 0.000 1.199 20 D HN 0.305 nan 8.370 nan 0.000 0.438 21 L N 2.852 124.065 121.223 -0.016 0.000 2.305 21 L HA 0.319 4.658 4.340 -0.000 0.000 0.281 21 L C -0.566 176.288 176.870 -0.028 0.000 1.085 21 L CA -0.360 54.459 54.840 -0.035 0.000 0.813 21 L CB 1.124 43.157 42.059 -0.043 0.000 1.157 21 L HN 0.193 nan 8.230 nan 0.000 0.436 22 V N 1.050 120.944 119.914 -0.034 0.000 2.735 22 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 22 V C -0.261 175.819 176.094 -0.022 0.000 1.061 22 V CA -0.396 61.898 62.300 -0.009 0.000 0.913 22 V CB 1.717 33.557 31.823 0.029 0.000 1.005 22 V HN 0.760 nan 8.190 nan 0.000 0.428 23 T N 6.323 120.873 114.554 -0.007 0.000 2.770 23 T HA 0.745 5.095 4.350 -0.000 0.000 0.297 23 T C -0.245 174.482 174.700 0.044 0.000 0.997 23 T CA 0.034 62.130 62.100 -0.006 0.000 0.949 23 T CB 0.206 69.057 68.868 -0.027 0.000 0.941 23 T HN 0.657 nan 8.240 nan 0.000 0.457 24 I N 1.968 122.614 120.570 0.127 0.000 2.828 24 I HA 0.417 4.587 4.170 -0.000 0.000 0.302 24 I C -0.506 175.735 176.117 0.207 0.000 1.101 24 I CA -1.191 60.229 61.300 0.201 0.000 1.031 24 I CB 2.266 40.471 38.000 0.343 0.000 1.231 24 I HN 0.440 nan 8.210 nan 0.000 0.427 25 H N 3.919 123.133 119.070 0.239 0.000 2.511 25 H HA 0.457 5.013 4.556 -0.000 0.000 0.328 25 H C -1.449 174.033 175.328 0.257 0.000 1.044 25 H CA -0.332 55.824 56.048 0.181 0.000 1.212 25 H CB 1.507 31.313 29.762 0.074 0.000 1.428 25 H HN 0.523 nan 8.280 nan 0.000 0.483 26 Y N 0.372 120.896 120.300 0.372 0.000 2.602 26 Y HA 0.693 5.242 4.550 -0.000 0.000 0.342 26 Y C -0.939 175.100 175.900 0.231 0.000 1.029 26 Y CA -0.982 57.320 58.100 0.336 0.000 1.080 26 Y CB 1.394 40.175 38.460 0.534 0.000 1.284 26 Y HN 0.296 nan 8.280 nan 0.000 0.485 27 T N 1.680 116.436 114.554 0.336 0.000 2.928 27 T HA 0.618 4.968 4.350 -0.000 0.000 0.296 27 T C -0.503 174.236 174.700 0.064 0.000 1.000 27 T CA -0.552 61.595 62.100 0.078 0.000 0.989 27 T CB 1.209 70.057 68.868 -0.033 0.000 1.005 27 T HN 1.127 nan 8.240 nan 0.000 0.442 28 G N 1.726 110.353 108.800 -0.288 0.000 2.415 28 G HA2 0.638 4.598 3.960 -0.000 0.000 0.327 28 G HA3 0.638 4.598 3.960 -0.000 0.000 0.327 28 G C -0.731 173.523 174.900 -1.077 0.000 1.182 28 G CA -0.380 44.147 45.100 -0.956 0.000 0.924 28 G HN 0.637 nan 8.290 nan 0.000 0.470 29 T N 1.502 115.755 114.554 -0.502 0.000 2.906 29 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 29 T C 0.229 175.034 174.700 0.175 0.000 1.061 29 T CA -0.351 61.686 62.100 -0.105 0.000 1.000 29 T CB 1.456 70.272 68.868 -0.087 0.000 1.103 29 T HN 0.331 nan 8.240 nan 0.000 0.486 30 L N 1.222 122.566 121.223 0.201 0.000 2.469 30 L HA 0.426 4.766 4.340 -0.000 0.000 0.253 30 L C 2.042 178.953 176.870 0.068 0.000 1.143 30 L CA -0.520 54.399 54.840 0.131 0.000 0.804 30 L CB 0.306 42.424 42.059 0.099 0.000 1.214 30 L HN 0.782 nan 8.230 nan 0.000 0.476 31 E N 0.602 120.833 120.200 0.052 0.000 2.219 31 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 31 E C 1.301 177.919 176.600 0.030 0.000 0.998 31 E CA 1.552 57.975 56.400 0.038 0.000 0.818 31 E CB 0.053 29.774 29.700 0.035 0.000 0.741 31 E HN 0.668 nan 8.360 nan 0.000 0.477 32 N N -1.100 117.619 118.700 0.031 0.000 2.467 32 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 32 N C 1.197 176.720 175.510 0.021 0.000 1.106 32 N CA 1.093 54.157 53.050 0.024 0.000 0.892 32 N CB 0.401 38.902 38.487 0.024 0.000 0.969 32 N HN 0.159 nan 8.380 nan 0.000 0.454 33 G N -0.625 108.189 108.800 0.023 0.000 2.213 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.226 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.226 33 G C -0.211 174.695 174.900 0.010 0.000 0.992 33 G CA 0.121 45.227 45.100 0.010 0.000 0.632 33 G HN 0.677 nan 8.290 nan 0.000 0.511 34 Q N 1.372 121.191 119.800 0.031 0.000 2.286 34 Q HA 0.340 4.680 4.340 -0.000 0.000 0.265 34 Q C 0.583 176.617 176.000 0.056 0.000 1.080 34 Q CA -0.149 55.679 55.803 0.041 0.000 0.906 34 Q CB 0.238 29.009 28.738 0.055 0.000 1.227 34 Q HN 0.475 nan 8.270 nan 0.000 0.409 35 K N 4.466 124.864 120.400 -0.005 0.000 2.416 35 K HA -0.000 4.320 4.320 -0.000 0.000 0.283 35 K C -0.253 176.323 176.600 -0.039 0.000 1.037 35 K CA -0.103 56.126 56.287 -0.097 0.000 0.995 35 K CB 0.286 32.715 32.500 -0.118 0.000 0.938 35 K HN 0.699 nan 8.250 nan 0.000 0.475 36 F N 0.750 120.680 119.950 -0.034 0.000 2.746 36 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 36 F C -0.524 175.270 175.800 -0.010 0.000 1.095 36 F CA -0.752 57.231 58.000 -0.027 0.000 1.224 36 F CB 0.543 39.516 39.000 -0.046 0.000 1.060 36 F HN 0.462 nan 8.300 nan 0.000 0.584 37 D N -0.372 119.746 120.400 -0.469 0.000 2.728 37 D HA 0.464 5.104 4.640 -0.000 0.000 0.249 37 D C -1.665 174.496 176.300 -0.231 0.000 1.225 37 D CA -0.138 53.754 54.000 -0.180 0.000 0.748 37 D CB 2.120 42.979 40.800 0.098 0.000 1.326 37 D HN 0.029 nan 8.370 nan 0.000 0.426 38 S N -0.168 115.403 115.700 -0.215 0.000 2.548 38 S HA 0.449 4.919 4.470 -0.000 0.000 0.278 38 S C 0.081 174.428 174.600 -0.421 0.000 1.150 38 S CA 0.112 58.102 58.200 -0.350 0.000 0.907 38 S CB 1.001 64.074 63.200 -0.212 0.000 1.108 38 S HN 0.494 nan 8.310 nan 0.000 0.459 39 S N 2.690 118.040 115.700 -0.582 0.000 2.535 39 S HA 0.108 4.577 4.470 -0.000 0.000 0.214 39 S C 1.482 176.109 174.600 0.045 0.000 0.980 39 S CA 0.466 58.518 58.200 -0.247 0.000 0.907 39 S CB 0.084 63.111 63.200 -0.289 0.000 0.790 39 S HN 0.494 nan 8.310 nan 0.000 0.510 40 V N 2.637 122.518 119.914 -0.055 0.000 2.453 40 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 40 V C 2.153 178.182 176.094 -0.109 0.000 1.048 40 V CA 2.002 64.166 62.300 -0.227 0.000 1.049 40 V CB -0.636 30.968 31.823 -0.364 0.000 0.672 40 V HN 0.409 nan 8.190 nan 0.000 0.457 41 D N -0.148 120.194 120.400 -0.097 0.000 2.219 41 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 41 D C 2.360 178.641 176.300 -0.032 0.000 0.970 41 D CA 0.975 54.935 54.000 -0.066 0.000 0.851 41 D CB -0.160 40.596 40.800 -0.073 0.000 0.943 41 D HN 0.345 nan 8.370 nan 0.000 0.488 42 R N -0.606 119.885 120.500 -0.016 0.000 2.246 42 R HA 0.129 4.469 4.340 -0.000 0.000 0.199 42 R C 1.202 177.525 176.300 0.037 0.000 0.984 42 R CA 0.597 56.704 56.100 0.011 0.000 1.015 42 R CB 0.334 30.645 30.300 0.018 0.000 0.930 42 R HN 0.122 nan 8.270 nan 0.000 0.475 43 G N 1.591 110.425 108.800 0.057 0.000 2.179 43 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 43 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 43 G C -0.208 174.761 174.900 0.114 0.000 1.010 43 G CA 0.674 45.822 45.100 0.080 0.000 0.736 43 G HN 0.413 nan 8.290 nan 0.000 0.513 44 S N -0.698 115.084 115.700 0.137 0.000 2.720 44 S HA 0.697 5.167 4.470 -0.000 0.000 0.278 44 S C -2.504 172.092 174.600 -0.007 0.000 1.172 44 S CA -1.356 56.886 58.200 0.070 0.000 1.019 44 S CB 3.327 66.558 63.200 0.052 0.000 1.049 44 S HN 0.150 nan 8.310 nan 0.000 0.483 45 P HA 0.241 nan 4.420 nan 0.000 0.269 45 P C -0.647 176.654 177.300 0.002 0.000 1.215 45 P CA -0.287 62.582 63.100 -0.386 0.000 0.780 45 P CB 0.226 31.676 31.700 -0.417 0.000 0.898 46 F N 2.190 122.130 119.950 -0.016 0.000 2.375 46 F HA 0.310 4.837 4.527 -0.000 0.000 0.333 46 F C 0.071 175.917 175.800 0.075 0.000 1.104 46 F CA 0.078 58.139 58.000 0.101 0.000 1.149 46 F CB 1.005 40.173 39.000 0.282 0.000 1.190 46 F HN 0.256 nan 8.300 nan 0.000 0.533 47 Q N 5.333 124.744 119.800 -0.648 0.000 2.372 47 Q HA 0.667 5.006 4.340 -0.000 0.000 0.273 47 Q C -1.375 174.121 176.000 -0.839 0.000 1.078 47 Q CA -0.974 54.517 55.803 -0.520 0.000 0.806 47 Q CB 2.397 30.977 28.738 -0.263 0.000 1.332 47 Q HN 0.915 nan 8.270 nan 0.000 0.435 48 C N -0.733 118.271 119.300 -0.492 0.000 3.312 48 C HA 0.575 5.035 4.460 -0.000 0.000 0.332 48 C C -1.437 173.476 174.990 -0.128 0.000 1.340 48 C CA -1.180 57.638 59.018 -0.333 0.000 1.265 48 C CB 0.771 28.347 27.740 -0.275 0.000 1.563 48 C HN 0.942 nan 8.230 nan 0.000 0.471 49 N N 0.624 119.283 118.700 -0.069 0.000 2.455 49 N HA 0.616 5.356 4.740 -0.000 0.000 0.280 49 N C -0.682 174.835 175.510 0.012 0.000 1.055 49 N CA -0.276 52.759 53.050 -0.026 0.000 0.961 49 N CB 1.076 39.550 38.487 -0.021 0.000 1.121 49 N HN 0.747 nan 8.380 nan 0.000 0.476 50 I N 1.133 121.720 120.570 0.029 0.000 2.532 50 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 50 I C 1.099 177.243 176.117 0.044 0.000 1.014 50 I CA 0.400 61.734 61.300 0.058 0.000 1.340 50 I CB 0.620 38.661 38.000 0.068 0.000 1.422 50 I HN 0.784 nan 8.210 nan 0.000 0.528 51 G N 4.560 113.391 108.800 0.051 0.000 2.273 51 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.280 51 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.280 51 G C 0.295 175.208 174.900 0.022 0.000 1.047 51 G CA 0.523 45.646 45.100 0.038 0.000 0.869 51 G HN 1.493 nan 8.290 nan 0.000 0.502 52 V N -3.992 115.933 119.914 0.017 0.000 3.276 52 V HA 0.694 4.814 4.120 -0.000 0.000 0.319 52 V C 1.504 177.598 176.094 -0.000 0.000 1.476 52 V CA 1.008 63.311 62.300 0.006 0.000 1.097 52 V CB 0.191 32.016 31.823 0.004 0.000 0.988 52 V HN 2.196 nan 8.190 nan 0.000 0.473 53 G N 0.992 109.791 108.800 -0.001 0.000 2.137 53 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.237 53 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.237 53 G C 0.472 175.365 174.900 -0.012 0.000 1.002 53 G CA 0.793 45.885 45.100 -0.014 0.000 0.702 53 G HN 0.581 nan 8.290 nan 0.000 0.515 54 Q N -1.023 118.778 119.800 0.001 0.000 2.187 54 Q HA 0.289 4.629 4.340 -0.000 0.000 0.199 54 Q C 1.585 177.584 176.000 -0.001 0.000 0.957 54 Q CA 1.491 57.297 55.803 0.006 0.000 0.857 54 Q CB 0.356 29.100 28.738 0.010 0.000 0.929 54 Q HN 1.090 nan 8.270 nan 0.000 0.453 55 V N -2.048 117.857 119.914 -0.015 0.000 3.113 55 V HA 0.447 4.567 4.120 -0.000 0.000 0.316 55 V C 0.195 176.217 176.094 -0.121 0.000 1.125 55 V CA -1.596 60.643 62.300 -0.102 0.000 1.026 55 V CB 1.096 32.860 31.823 -0.099 0.000 1.080 55 V HN 0.236 nan 8.190 nan 0.000 0.444 56 I N -0.808 119.630 120.570 -0.220 0.000 2.948 56 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 56 I C 1.378 177.459 176.117 -0.060 0.000 1.226 56 I CA -0.067 61.101 61.300 -0.219 0.000 1.413 56 I CB 0.088 37.872 38.000 -0.359 0.000 1.352 56 I HN 0.733 nan 8.210 nan 0.000 0.597 57 K N 3.920 124.269 120.400 -0.084 0.000 2.103 57 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 57 K C 2.037 178.752 176.600 0.191 0.000 1.048 57 K CA 1.690 57.953 56.287 -0.039 0.000 0.930 57 K CB -0.576 31.697 32.500 -0.378 0.000 0.716 57 K HN 0.993 nan 8.250 nan 0.000 0.444 58 G N 0.557 109.534 108.800 0.295 0.000 2.450 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 58 G C 0.923 175.966 174.900 0.238 0.000 1.130 58 G CA 0.654 45.953 45.100 0.331 0.000 0.760 58 G HN 0.304 nan 8.290 nan 0.000 0.557 59 W N 0.891 122.170 121.300 -0.036 0.000 2.409 59 W HA 0.133 4.793 4.660 0.000 0.000 0.299 59 W C 2.246 178.753 176.519 -0.020 0.000 1.203 59 W CA 0.997 58.291 57.345 -0.085 0.000 1.298 59 W CB -0.195 29.161 29.460 -0.173 0.000 1.127 59 W HN 0.113 nan 8.180 nan 0.000 0.528 60 D N -0.340 120.186 120.400 0.211 0.000 2.117 60 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 60 D C 2.284 178.643 176.300 0.099 0.000 0.987 60 D CA 2.235 56.312 54.000 0.128 0.000 0.829 60 D CB -0.614 40.237 40.800 0.085 0.000 0.961 60 D HN 0.178 nan 8.370 nan 0.000 0.460 61 V N -2.050 117.937 119.914 0.123 0.000 2.649 61 V HA 0.197 4.317 4.120 -0.000 0.000 0.248 61 V C 2.120 178.240 176.094 0.043 0.000 1.054 61 V CA 1.581 63.940 62.300 0.097 0.000 1.073 61 V CB -0.701 31.214 31.823 0.154 0.000 0.699 61 V HN 0.089 nan 8.190 nan 0.000 0.463 62 G N 0.951 109.763 108.800 0.019 0.000 2.424 62 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.214 62 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.214 62 G C 1.490 176.344 174.900 -0.076 0.000 1.202 62 G CA 1.139 46.212 45.100 -0.045 0.000 0.793 62 G HN 0.376 nan 8.290 nan 0.000 0.534 63 I N 2.129 122.625 120.570 -0.122 0.000 2.208 63 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 63 I C -0.280 175.833 176.117 -0.007 0.000 1.097 63 I CA 1.124 62.352 61.300 -0.120 0.000 1.363 63 I CB -2.049 35.859 38.000 -0.154 0.000 1.051 63 I HN 0.147 nan 8.210 nan 0.000 0.413 64 P HA -0.139 nan 4.420 nan 0.000 0.223 64 P C 1.107 178.480 177.300 0.121 0.000 1.144 64 P CA 1.333 64.477 63.100 0.075 0.000 0.783 64 P CB -0.183 31.545 31.700 0.046 0.000 0.771 65 K N -0.929 119.522 120.400 0.086 0.000 2.437 65 K HA 0.172 4.492 4.320 -0.000 0.000 0.198 65 K C 0.355 177.112 176.600 0.261 0.000 1.024 65 K CA 0.071 56.420 56.287 0.104 0.000 1.148 65 K CB 0.040 32.553 32.500 0.020 0.000 0.860 65 K HN 0.243 nan 8.250 nan 0.000 0.515 66 L N 0.982 122.360 121.223 0.259 0.000 2.334 66 L HA 0.286 4.625 4.340 -0.000 0.000 0.273 66 L C 0.275 177.121 176.870 -0.039 0.000 1.013 66 L CA -0.822 54.101 54.840 0.138 0.000 0.816 66 L CB 1.861 43.926 42.059 0.009 0.000 1.278 66 L HN -0.002 nan 8.230 nan 0.000 0.431 67 S N 0.600 116.097 115.700 -0.339 0.000 2.690 67 S HA 0.545 5.015 4.470 -0.000 0.000 0.291 67 S C -0.180 174.239 174.600 -0.301 0.000 1.138 67 S CA -0.872 56.920 58.200 -0.680 0.000 1.013 67 S CB 1.909 64.492 63.200 -1.028 0.000 1.053 67 S HN 0.243 nan 8.310 nan 0.000 0.539 68 V N 2.137 121.894 119.914 -0.261 0.000 2.644 68 V HA 0.359 4.478 4.120 -0.000 0.000 0.305 68 V C 1.689 177.715 176.094 -0.113 0.000 1.053 68 V CA 1.985 64.199 62.300 -0.143 0.000 1.186 68 V CB -0.188 31.566 31.823 -0.115 0.000 0.895 68 V HN 1.538 nan 8.190 nan 0.000 0.490 69 G N 3.471 112.230 108.800 -0.068 0.000 2.225 69 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 69 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 69 G C 0.298 175.176 174.900 -0.037 0.000 0.988 69 G CA 0.383 45.457 45.100 -0.043 0.000 0.625 69 G HN 0.817 nan 8.290 nan 0.000 0.527 70 E N 0.491 120.659 120.200 -0.054 0.000 2.404 70 E HA 0.506 4.856 4.350 -0.000 0.000 0.261 70 E C 0.084 176.674 176.600 -0.016 0.000 1.074 70 E CA -0.207 56.171 56.400 -0.037 0.000 0.917 70 E CB 0.407 30.079 29.700 -0.048 0.000 0.965 70 E HN 0.154 nan 8.360 nan 0.000 0.433 71 K N 1.911 122.308 120.400 -0.005 0.000 2.376 71 K HA 0.656 4.976 4.320 -0.000 0.000 0.257 71 K C -1.833 174.770 176.600 0.006 0.000 0.939 71 K CA -0.473 55.818 56.287 0.007 0.000 0.809 71 K CB 1.674 34.181 32.500 0.012 0.000 1.121 71 K HN 0.502 nan 8.250 nan 0.000 0.425 72 A N 3.301 126.124 122.820 0.006 0.000 2.593 72 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 72 A C -1.589 176.006 177.584 0.018 0.000 1.126 72 A CA -0.909 51.132 52.037 0.007 0.000 0.695 72 A CB 1.362 20.359 19.000 -0.004 0.000 1.290 72 A HN 0.722 nan 8.150 nan 0.000 0.414 73 R N 1.064 121.579 120.500 0.025 0.000 2.393 73 R HA 0.661 5.001 4.340 -0.000 0.000 0.315 73 R C -1.803 174.528 176.300 0.051 0.000 0.952 73 R CA -0.511 55.618 56.100 0.049 0.000 0.842 73 R CB 0.794 31.121 30.300 0.045 0.000 1.163 73 R HN 0.639 nan 8.270 nan 0.000 0.450 74 L N 4.530 125.803 121.223 0.084 0.000 2.265 74 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 74 L C -0.355 176.601 176.870 0.144 0.000 1.033 74 L CA -0.607 54.285 54.840 0.086 0.000 0.814 74 L CB 1.875 43.971 42.059 0.062 0.000 1.203 74 L HN 0.725 nan 8.230 nan 0.000 0.423 75 T N 4.977 119.590 114.554 0.099 0.000 2.733 75 T HA 0.543 4.893 4.350 -0.000 0.000 0.294 75 T C 0.048 174.813 174.700 0.108 0.000 0.956 75 T CA -0.166 61.996 62.100 0.103 0.000 0.987 75 T CB 0.771 69.675 68.868 0.060 0.000 0.920 75 T HN 0.281 nan 8.240 nan 0.000 0.470 76 I N 6.217 126.885 120.570 0.164 0.000 2.382 76 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 76 I C -2.296 173.910 176.117 0.149 0.000 1.002 76 I CA -2.798 58.606 61.300 0.173 0.000 1.135 76 I CB 1.949 40.132 38.000 0.305 0.000 1.288 76 I HN 0.314 nan 8.210 nan 0.000 0.448 77 P HA 0.111 nan 4.420 nan 0.000 0.274 77 P C 1.031 178.417 177.300 0.144 0.000 1.231 77 P CA -0.165 62.995 63.100 0.100 0.000 0.790 77 P CB 0.926 32.660 31.700 0.056 0.000 0.951 78 G N 3.090 111.961 108.800 0.120 0.000 2.649 78 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 78 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 78 G C -1.012 173.959 174.900 0.118 0.000 1.189 78 G CA 1.185 46.355 45.100 0.116 0.000 0.777 78 G HN 0.449 nan 8.290 nan 0.000 0.602 79 P HA -0.112 nan 4.420 nan 0.000 0.218 79 P C 0.784 178.165 177.300 0.135 0.000 1.146 79 P CA 0.947 64.125 63.100 0.130 0.000 0.813 79 P CB -0.091 31.723 31.700 0.190 0.000 0.778 80 Y N -2.188 118.118 120.300 0.009 0.000 2.468 80 Y HA 0.401 4.951 4.550 0.000 0.000 0.268 80 Y C 1.531 177.416 175.900 -0.026 0.000 1.177 80 Y CA -0.181 57.920 58.100 0.002 0.000 1.265 80 Y CB -0.128 38.350 38.460 0.030 0.000 1.103 80 Y HN -0.085 nan 8.280 nan 0.000 0.522 81 A N -1.600 121.242 122.820 0.036 0.000 2.970 81 A HA 0.317 4.637 4.320 -0.000 0.000 0.197 81 A C -0.035 177.334 177.584 -0.359 0.000 1.411 81 A CA -0.153 51.813 52.037 -0.118 0.000 1.518 81 A CB -0.216 18.854 19.000 0.117 0.000 1.658 81 A HN 0.106 nan 8.150 nan 0.000 0.539 82 Y N 1.037 121.369 120.300 0.054 0.000 2.458 82 Y HA 0.398 4.947 4.550 -0.000 0.000 0.256 82 Y C 1.803 177.721 175.900 0.030 0.000 1.159 82 Y CA 0.192 58.315 58.100 0.038 0.000 1.261 82 Y CB -0.190 38.295 38.460 0.041 0.000 1.119 82 Y HN 0.957 nan 8.280 nan 0.000 0.524 83 G N 2.260 111.124 108.800 0.106 0.000 2.582 83 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.300 83 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.300 83 G C -1.289 173.661 174.900 0.084 0.000 1.300 83 G CA 0.180 45.328 45.100 0.080 0.000 0.959 83 G HN 0.241 nan 8.290 nan 0.000 0.548 84 P HA -0.040 nan 4.420 nan 0.000 0.226 84 P C 1.511 178.834 177.300 0.038 0.000 1.153 84 P CA 1.645 64.770 63.100 0.041 0.000 0.777 84 P CB 0.015 31.732 31.700 0.028 0.000 0.794 85 R N 0.030 120.562 120.500 0.054 0.000 2.075 85 R HA 0.202 4.542 4.340 -0.000 0.000 0.220 85 R C 1.186 177.509 176.300 0.039 0.000 1.118 85 R CA 1.361 57.485 56.100 0.039 0.000 0.986 85 R CB -0.463 29.862 30.300 0.042 0.000 0.884 85 R HN 0.173 nan 8.270 nan 0.000 0.439 86 G N -0.197 108.666 108.800 0.103 0.000 2.584 86 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.229 86 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.229 86 G C -0.900 173.994 174.900 -0.010 0.000 1.320 86 G CA -0.041 45.090 45.100 0.051 0.000 0.891 86 G HN 0.312 nan 8.290 nan 0.000 0.573 87 F N 2.171 121.951 119.950 -0.284 0.000 2.573 87 F HA 0.610 5.137 4.527 0.000 0.000 0.316 87 F C -2.021 173.653 175.800 -0.209 0.000 1.148 87 F CA -1.753 56.054 58.000 -0.321 0.000 0.940 87 F CB 2.424 41.054 39.000 -0.617 0.000 1.214 87 F HN 0.428 nan 8.300 nan 0.000 0.448 88 P HA 0.147 nan 4.420 nan 0.000 0.258 88 P C 0.608 177.878 177.300 -0.051 0.000 1.187 88 P CA 1.357 64.299 63.100 -0.263 0.000 0.767 88 P CB 0.451 31.945 31.700 -0.343 0.000 0.770 89 G N 2.695 111.482 108.800 -0.022 0.000 2.168 89 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 89 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 89 G C 0.461 175.391 174.900 0.050 0.000 0.977 89 G CA 0.394 45.506 45.100 0.020 0.000 0.659 89 G HN 0.519 nan 8.290 nan 0.000 0.533 90 L N -1.700 119.548 121.223 0.042 0.000 2.678 90 L HA 0.518 4.858 4.340 -0.000 0.000 0.211 90 L C 0.740 177.498 176.870 -0.188 0.000 1.043 90 L CA 0.311 55.140 54.840 -0.018 0.000 0.881 90 L CB 0.581 42.633 42.059 -0.011 0.000 1.361 90 L HN 0.153 nan 8.230 nan 0.000 0.484 91 I N 0.791 121.231 120.570 -0.216 0.000 2.500 91 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 91 I C -2.528 173.513 176.117 -0.127 0.000 1.063 91 I CA -1.715 59.427 61.300 -0.264 0.000 1.062 91 I CB 2.411 40.133 38.000 -0.463 0.000 1.223 91 I HN -0.192 nan 8.210 nan 0.000 0.435 92 P HA 0.267 nan 4.420 nan 0.000 0.274 92 P C -2.557 174.737 177.300 -0.011 0.000 1.246 92 P CA -1.481 61.597 63.100 -0.038 0.000 0.795 92 P CB -0.154 31.532 31.700 -0.023 0.000 1.006 93 P HA -0.065 nan 4.420 nan 0.000 0.265 93 P C -0.084 177.234 177.300 0.029 0.000 1.187 93 P CA 0.774 63.886 63.100 0.020 0.000 0.766 93 P CB -0.212 31.494 31.700 0.010 0.000 0.820 94 N N -1.069 117.660 118.700 0.048 0.000 2.735 94 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 94 N C -0.653 174.887 175.510 0.051 0.000 1.083 94 N CA 0.951 54.032 53.050 0.051 0.000 0.703 94 N CB -1.687 36.822 38.487 0.037 0.000 1.005 94 N HN 0.307 nan 8.380 nan 0.000 0.550 95 S N 0.028 115.761 115.700 0.055 0.000 2.585 95 S HA 0.378 4.847 4.470 -0.000 0.000 0.277 95 S C 0.645 175.290 174.600 0.075 0.000 1.241 95 S CA -0.335 57.893 58.200 0.046 0.000 1.041 95 S CB 1.717 64.923 63.200 0.009 0.000 0.987 95 S HN 0.136 nan 8.310 nan 0.000 0.512 96 T N 3.557 118.152 114.554 0.068 0.000 2.771 96 T HA 0.427 4.777 4.350 -0.000 0.000 0.291 96 T C -0.247 174.507 174.700 0.091 0.000 0.954 96 T CA -0.333 61.819 62.100 0.086 0.000 1.045 96 T CB 0.020 68.928 68.868 0.066 0.000 0.917 96 T HN 0.316 nan 8.240 nan 0.000 0.484 97 L N 3.366 124.668 121.223 0.131 0.000 2.325 97 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 97 L C -0.455 176.471 176.870 0.092 0.000 1.023 97 L CA -1.190 53.717 54.840 0.112 0.000 0.811 97 L CB 1.700 43.884 42.059 0.208 0.000 1.249 97 L HN 0.294 nan 8.230 nan 0.000 0.431 98 V N 2.551 122.452 119.914 -0.021 0.000 2.417 98 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 98 V C -0.749 175.278 176.094 -0.111 0.000 1.024 98 V CA -0.383 61.920 62.300 0.005 0.000 0.861 98 V CB 1.518 33.349 31.823 0.013 0.000 0.985 98 V HN 0.380 nan 8.190 nan 0.000 0.436 99 F N 1.990 122.032 119.950 0.153 0.000 2.477 99 F HA 0.484 5.011 4.527 -0.000 0.000 0.335 99 F C 0.180 176.034 175.800 0.090 0.000 1.130 99 F CA -0.743 57.360 58.000 0.170 0.000 0.948 99 F CB 1.719 40.871 39.000 0.253 0.000 1.154 99 F HN 0.400 nan 8.300 nan 0.000 0.439 100 D N 3.645 124.204 120.400 0.265 0.000 2.313 100 D HA 0.416 5.056 4.640 -0.000 0.000 0.239 100 D C -0.568 175.856 176.300 0.206 0.000 1.142 100 D CA 0.233 54.329 54.000 0.161 0.000 0.847 100 D CB 1.523 42.382 40.800 0.097 0.000 1.082 100 D HN 0.311 nan 8.370 nan 0.000 0.480 101 V N -0.002 119.989 119.914 0.127 0.000 2.914 101 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 101 V C -0.563 175.573 176.094 0.070 0.000 1.084 101 V CA -0.885 61.483 62.300 0.113 0.000 0.963 101 V CB 2.582 34.342 31.823 -0.105 0.000 1.025 101 V HN 0.371 nan 8.190 nan 0.000 0.432 102 E N 2.199 122.461 120.200 0.103 0.000 2.241 102 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 102 E C -1.739 174.896 176.600 0.059 0.000 0.882 102 E CA -0.941 55.503 56.400 0.073 0.000 0.769 102 E CB 2.052 31.819 29.700 0.112 0.000 1.185 102 E HN 0.867 nan 8.360 nan 0.000 0.415 103 L N 6.535 127.763 121.223 0.009 0.000 2.363 103 L HA 0.215 4.555 4.340 -0.000 0.000 0.286 103 L C 0.040 176.910 176.870 -0.001 0.000 1.106 103 L CA 0.442 55.278 54.840 -0.005 0.000 0.859 103 L CB 0.244 42.278 42.059 -0.041 0.000 1.223 103 L HN 0.826 nan 8.230 nan 0.000 0.446 104 L N 3.931 125.163 121.223 0.016 0.000 2.084 104 L HA 0.110 4.450 4.340 -0.000 0.000 0.202 104 L C 0.624 177.490 176.870 -0.007 0.000 1.074 104 L CA 0.727 55.576 54.840 0.014 0.000 0.757 104 L CB -0.273 41.802 42.059 0.028 0.000 0.918 104 L HN 0.679 nan 8.230 nan 0.000 0.444 105 K N -1.086 119.307 120.400 -0.011 0.000 2.562 105 K HA 0.528 4.848 4.320 -0.000 0.000 0.267 105 K C -1.560 175.027 176.600 -0.022 0.000 0.938 105 K CA -0.767 55.508 56.287 -0.021 0.000 0.840 105 K CB 2.253 34.743 32.500 -0.017 0.000 1.390 105 K HN -0.262 nan 8.250 nan 0.000 0.428 106 V N 1.963 121.861 119.914 -0.026 0.000 2.630 106 V HA 0.549 4.669 4.120 -0.000 0.000 0.305 106 V C -0.435 175.649 176.094 -0.016 0.000 1.046 106 V CA -0.628 61.660 62.300 -0.019 0.000 0.934 106 V CB 1.465 33.276 31.823 -0.020 0.000 1.003 106 V HN 0.982 nan 8.190 nan 0.000 0.451 107 N N 0.000 118.692 118.700 -0.013 0.000 1.763 107 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 107 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 107 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 107 N HN 0.000 nan 8.380 nan 0.000 0.667