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 1cwd_1_L DATA FIRST_RESID 3 DATA SEQUENCE GSWFFKNLSR KDAERQLLAP GNTHGSFLIR ESESTAGSFS LSVRDFDQNQ DATA SEQUENCE GEVVKHYKIR NLDNGGFYIS PRITFPGLHE LVRHYTNASD GLCTRLSR 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.201 3.960 0.401 0.000 0.244 3 G C 0.000 174.648 174.900 -0.420 0.000 0.946 3 G CA 0.000 44.880 45.100 -0.367 0.000 0.502 4 S N -0.436 115.085 115.700 -0.299 0.000 2.413 4 S HA -0.201 4.509 4.470 0.401 0.000 0.237 4 S C 1.805 176.412 174.600 0.012 0.000 1.044 4 S CA 2.473 60.580 58.200 -0.156 0.000 1.024 4 S CB -0.707 62.481 63.200 -0.021 0.000 0.829 4 S HN 1.013 nan 8.310 nan 0.000 0.475 5 W N -0.874 120.408 121.300 -0.031 0.000 3.177 5 W HA 0.521 5.401 4.660 0.367 0.000 0.309 5 W C 0.027 176.670 176.519 0.207 0.000 1.224 5 W CA -1.033 56.330 57.345 0.030 0.000 1.718 5 W CB -0.266 29.144 29.460 -0.083 0.000 1.078 5 W HN 0.143 nan 8.180 nan 0.000 0.618 6 F N 2.482 122.433 119.950 0.002 0.000 2.427 6 F HA 0.561 5.332 4.527 0.407 0.000 0.346 6 F C -1.356 174.309 175.800 -0.226 0.000 1.120 6 F CA -1.544 56.478 58.000 0.038 0.000 1.033 6 F CB 0.765 39.575 39.000 -0.317 0.000 1.126 6 F HN -0.304 nan 8.300 nan 0.000 0.462 7 F N 5.029 124.576 119.950 -0.672 0.000 2.547 7 F HA 0.472 5.237 4.527 0.397 0.000 0.316 7 F C -0.443 175.027 175.800 -0.550 0.000 1.121 7 F CA -1.099 56.649 58.000 -0.421 0.000 0.911 7 F CB 1.783 40.660 39.000 -0.204 0.000 1.179 7 F HN 0.199 nan 8.300 nan 0.000 0.443 8 K N 2.502 122.821 120.400 -0.135 0.000 2.156 8 K HA 0.309 4.870 4.320 0.401 0.000 0.271 8 K C 0.042 176.639 176.600 -0.004 0.000 0.995 8 K CA -0.383 55.869 56.287 -0.057 0.000 0.890 8 K CB 1.120 33.661 32.500 0.068 0.000 1.073 8 K HN 0.707 nan 8.250 nan 0.000 0.454 9 N N 0.320 119.010 118.700 -0.017 0.000 2.753 9 N HA -0.228 4.753 4.740 0.401 0.000 0.251 9 N C -0.432 175.070 175.510 -0.013 0.000 1.097 9 N CA 0.503 53.546 53.050 -0.012 0.000 0.786 9 N CB -1.295 37.194 38.487 0.003 0.000 1.137 9 N HN 0.385 nan 8.380 nan 0.000 0.566 10 L N 1.729 122.943 121.223 -0.016 0.000 2.278 10 L HA 0.282 4.863 4.340 0.401 0.000 0.287 10 L C 0.998 177.833 176.870 -0.059 0.000 1.072 10 L CA -0.254 54.568 54.840 -0.029 0.000 0.819 10 L CB 0.924 42.964 42.059 -0.032 0.000 1.176 10 L HN 0.263 nan 8.230 nan 0.000 0.435 11 S N 4.639 120.303 115.700 -0.060 0.000 2.596 11 S HA 0.144 4.854 4.470 0.401 0.000 0.260 11 S C 1.367 175.904 174.600 -0.104 0.000 1.336 11 S CA 0.126 58.281 58.200 -0.076 0.000 0.993 11 S CB 0.550 63.712 63.200 -0.064 0.000 0.923 11 S HN 0.809 nan 8.310 nan 0.000 0.567 12 R N 1.482 121.896 120.500 -0.142 0.000 2.091 12 R HA -0.185 4.396 4.340 0.401 0.000 0.238 12 R C 2.262 178.473 176.300 -0.148 0.000 1.136 12 R CA 2.075 58.038 56.100 -0.229 0.000 0.959 12 R CB -0.510 29.601 30.300 -0.315 0.000 0.856 12 R HN 0.906 nan 8.270 nan 0.000 0.437 13 K N -0.343 119.998 120.400 -0.098 0.000 2.155 13 K HA -0.078 4.483 4.320 0.401 0.000 0.203 13 K C 1.301 177.874 176.600 -0.046 0.000 1.052 13 K CA 1.665 57.919 56.287 -0.055 0.000 0.948 13 K CB 0.030 32.502 32.500 -0.045 0.000 0.728 13 K HN 0.114 nan 8.250 nan 0.000 0.448 14 D N 1.651 122.016 120.400 -0.058 0.000 2.117 14 D HA -0.134 4.746 4.640 0.401 0.000 0.197 14 D C 2.070 178.321 176.300 -0.082 0.000 0.987 14 D CA 1.664 55.627 54.000 -0.061 0.000 0.829 14 D CB -0.284 40.480 40.800 -0.060 0.000 0.961 14 D HN 0.423 nan 8.370 nan 0.000 0.460 15 A N 1.309 124.072 122.820 -0.094 0.000 1.908 15 A HA -0.234 4.327 4.320 0.401 0.000 0.218 15 A C 2.091 179.649 177.584 -0.044 0.000 1.181 15 A CA 1.556 53.529 52.037 -0.108 0.000 0.627 15 A CB -0.546 18.418 19.000 -0.060 0.000 0.818 15 A HN 0.218 nan 8.150 nan 0.000 0.445 16 E N -0.556 119.649 120.200 0.008 0.000 2.051 16 E HA -0.189 4.402 4.350 0.401 0.000 0.192 16 E C 2.371 178.963 176.600 -0.012 0.000 0.991 16 E CA 1.077 57.493 56.400 0.027 0.000 0.799 16 E CB -0.196 29.538 29.700 0.056 0.000 0.748 16 E HN 0.507 nan 8.360 nan 0.000 0.449 17 R N 0.721 121.206 120.500 -0.025 0.000 2.081 17 R HA -0.159 4.422 4.340 0.401 0.000 0.235 17 R C 2.366 178.644 176.300 -0.038 0.000 1.131 17 R CA 1.128 57.212 56.100 -0.027 0.000 0.960 17 R CB -0.467 29.816 30.300 -0.028 0.000 0.856 17 R HN 0.294 nan 8.270 nan 0.000 0.436 18 Q N 0.825 120.585 119.800 -0.066 0.000 2.050 18 Q HA -0.078 4.502 4.340 0.401 0.000 0.202 18 Q C 2.271 178.225 176.000 -0.076 0.000 0.980 18 Q CA 1.152 56.902 55.803 -0.088 0.000 0.840 18 Q CB 0.029 28.665 28.738 -0.170 0.000 0.898 18 Q HN 0.301 nan 8.270 nan 0.000 0.424 19 L N 0.128 121.306 121.223 -0.076 0.000 2.141 19 L HA -0.150 4.431 4.340 0.401 0.000 0.209 19 L C 2.003 178.865 176.870 -0.013 0.000 1.094 19 L CA 0.634 55.445 54.840 -0.048 0.000 0.763 19 L CB -0.112 41.922 42.059 -0.041 0.000 0.908 19 L HN 0.271 nan 8.230 nan 0.000 0.437 20 L N -0.272 120.945 121.223 -0.010 0.000 2.610 20 L HA 0.098 4.679 4.340 0.401 0.000 0.232 20 L C 1.301 178.175 176.870 0.007 0.000 1.149 20 L CA -0.558 54.285 54.840 0.006 0.000 0.872 20 L CB -0.476 41.585 42.059 0.004 0.000 0.992 20 L HN 0.119 nan 8.230 nan 0.000 0.447 21 A N 1.292 124.110 122.820 -0.002 0.000 2.445 21 A HA 0.313 4.874 4.320 0.401 0.000 0.242 21 A C -2.065 175.522 177.584 0.006 0.000 1.075 21 A CA -0.988 51.049 52.037 -0.000 0.000 0.777 21 A CB -0.453 18.543 19.000 -0.007 0.000 1.013 21 A HN -0.040 nan 8.150 nan 0.000 0.493 22 P HA 0.279 nan 4.420 nan 0.000 0.271 22 P C 0.731 178.034 177.300 0.005 0.000 1.220 22 P CA 1.225 64.329 63.100 0.006 0.000 0.768 22 P CB 1.029 32.732 31.700 0.005 0.000 0.848 23 G N 2.514 111.316 108.800 0.003 0.000 2.336 23 G HA2 -0.152 4.049 3.960 0.401 0.000 0.194 23 G HA3 -0.152 4.049 3.960 0.401 0.000 0.194 23 G C 0.096 175.000 174.900 0.007 0.000 0.999 23 G CA -0.492 44.610 45.100 0.004 0.000 0.669 23 G HN 0.554 nan 8.290 nan 0.000 0.482 24 N N 1.510 120.216 118.700 0.010 0.000 2.487 24 N HA 0.632 5.612 4.740 0.401 0.000 0.292 24 N C 0.300 175.824 175.510 0.024 0.000 1.108 24 N CA 0.742 53.803 53.050 0.019 0.000 0.956 24 N CB 1.775 40.273 38.487 0.019 0.000 1.176 24 N HN 0.567 nan 8.380 nan 0.000 0.484 25 T N -1.868 112.706 114.554 0.034 0.000 2.883 25 T HA 0.350 4.941 4.350 0.401 0.000 0.284 25 T C -0.097 174.681 174.700 0.130 0.000 1.041 25 T CA -0.698 61.409 62.100 0.011 0.000 1.007 25 T CB 0.638 69.485 68.868 -0.035 0.000 1.220 25 T HN 0.303 nan 8.240 nan 0.000 0.552 26 H N -0.255 118.841 119.070 0.044 0.000 2.928 26 H HA 0.413 5.210 4.556 0.401 0.000 0.338 26 H C 1.701 177.064 175.328 0.060 0.000 1.047 26 H CA 0.998 57.080 56.048 0.055 0.000 1.435 26 H CB 0.180 29.972 29.762 0.049 0.000 1.428 26 H HN 1.202 nan 8.280 nan 0.000 0.590 27 G N 2.151 111.065 108.800 0.191 0.000 2.268 27 G HA2 -0.309 3.891 3.960 0.401 0.000 0.240 27 G HA3 -0.309 3.891 3.960 0.401 0.000 0.240 27 G C 0.530 175.580 174.900 0.249 0.000 1.010 27 G CA 0.198 45.390 45.100 0.153 0.000 0.618 27 G HN 0.666 nan 8.290 nan 0.000 0.516 28 S N 1.048 116.875 115.700 0.212 0.000 2.558 28 S HA 0.570 5.280 4.470 0.401 0.000 0.288 28 S C -0.086 174.658 174.600 0.239 0.000 1.318 28 S CA 0.915 59.229 58.200 0.189 0.000 1.056 28 S CB 0.227 63.479 63.200 0.087 0.000 0.853 28 S HN 1.474 nan 8.310 nan 0.000 0.505 29 F N 0.626 120.586 119.950 0.018 0.000 2.877 29 F HA 0.812 5.576 4.527 0.396 0.000 0.319 29 F C -1.885 173.939 175.800 0.041 0.000 1.174 29 F CA -1.706 56.294 58.000 0.001 0.000 0.903 29 F CB 0.789 39.769 39.000 -0.035 0.000 1.357 29 F HN 0.438 nan 8.300 nan 0.000 0.472 30 L N -0.035 121.175 121.223 -0.020 0.000 2.612 30 L HA 0.709 5.290 4.340 0.401 0.000 0.256 30 L C -1.970 175.032 176.870 0.220 0.000 0.949 30 L CA -1.019 53.828 54.840 0.011 0.000 0.867 30 L CB 1.858 43.797 42.059 -0.200 0.000 1.417 30 L HN 0.759 nan 8.230 nan 0.000 0.414 31 I N 2.469 123.251 120.570 0.354 0.000 2.354 31 I HA 0.602 5.012 4.170 0.401 0.000 0.292 31 I C -0.297 175.918 176.117 0.163 0.000 0.989 31 I CA -0.593 60.886 61.300 0.299 0.000 1.188 31 I CB 1.541 39.788 38.000 0.412 0.000 1.342 31 I HN 0.837 nan 8.210 nan 0.000 0.457 32 R N 4.426 124.986 120.500 0.100 0.000 2.637 32 R HA 0.638 5.218 4.340 0.401 0.000 0.291 32 R C -0.975 175.349 176.300 0.039 0.000 0.963 32 R CA -0.882 55.205 56.100 -0.021 0.000 0.901 32 R CB 2.326 32.612 30.300 -0.023 0.000 1.160 32 R HN 0.520 nan 8.270 nan 0.000 0.457 33 E N 1.878 122.031 120.200 -0.078 0.000 2.151 33 E HA 0.124 4.715 4.350 0.401 0.000 0.275 33 E C -0.828 175.708 176.600 -0.105 0.000 0.936 33 E CA -0.664 55.678 56.400 -0.097 0.000 0.777 33 E CB 1.724 31.422 29.700 -0.004 0.000 1.108 33 E HN 0.640 nan 8.360 nan 0.000 0.401 34 S N 3.391 119.010 115.700 -0.135 0.000 2.537 34 S HA -0.058 4.653 4.470 0.401 0.000 0.286 34 S C 1.056 175.613 174.600 -0.072 0.000 1.299 34 S CA 0.078 58.222 58.200 -0.094 0.000 1.067 34 S CB 1.119 64.261 63.200 -0.095 0.000 0.864 34 S HN 0.796 nan 8.310 nan 0.000 0.494 35 E N 3.267 123.438 120.200 -0.048 0.000 2.160 35 E HA -0.155 4.435 4.350 0.401 0.000 0.195 35 E C 1.645 178.228 176.600 -0.028 0.000 0.991 35 E CA 1.665 58.048 56.400 -0.029 0.000 0.810 35 E CB -0.145 29.541 29.700 -0.022 0.000 0.742 35 E HN 0.893 nan 8.360 nan 0.000 0.466 36 S N -0.519 115.160 115.700 -0.035 0.000 2.341 36 S HA -0.023 4.688 4.470 0.401 0.000 0.216 36 S C 1.183 175.763 174.600 -0.033 0.000 1.034 36 S CA 0.843 59.025 58.200 -0.029 0.000 0.964 36 S CB -0.058 63.124 63.200 -0.029 0.000 0.882 36 S HN 0.040 nan 8.310 nan 0.000 0.469 37 T N 3.167 117.693 114.554 -0.048 0.000 3.016 37 T HA 0.696 5.287 4.350 0.401 0.000 0.335 37 T C 0.038 174.687 174.700 -0.084 0.000 1.176 37 T CA -0.328 61.741 62.100 -0.052 0.000 0.987 37 T CB 0.582 69.422 68.868 -0.048 0.000 1.073 37 T HN 0.543 nan 8.240 nan 0.000 0.547 38 A N 1.811 124.595 122.820 -0.061 0.000 2.561 38 A HA 0.501 5.062 4.320 0.401 0.000 0.234 38 A C 1.625 179.145 177.584 -0.106 0.000 1.055 38 A CA 0.477 52.471 52.037 -0.071 0.000 0.756 38 A CB -0.573 18.419 19.000 -0.012 0.000 0.986 38 A HN 1.528 nan 8.150 nan 0.000 0.505 39 G N 0.566 109.234 108.800 -0.220 0.000 2.176 39 G HA2 -0.165 4.036 3.960 0.401 0.000 0.253 39 G HA3 -0.165 4.036 3.960 0.401 0.000 0.253 39 G C 0.451 175.096 174.900 -0.425 0.000 0.979 39 G CA 0.606 45.581 45.100 -0.208 0.000 0.641 39 G HN 1.699 nan 8.290 nan 0.000 0.530 40 S N 0.370 115.749 115.700 -0.535 0.000 2.448 40 S HA 0.769 5.479 4.470 0.401 0.000 0.320 40 S C -0.265 174.031 174.600 -0.506 0.000 1.071 40 S CA -0.666 57.327 58.200 -0.345 0.000 1.113 40 S CB 0.067 63.173 63.200 -0.157 0.000 0.972 40 S HN 0.322 nan 8.310 nan 0.000 0.465 41 F N 2.151 122.153 119.950 0.087 0.000 2.507 41 F HA 0.674 5.471 4.527 0.451 0.000 0.327 41 F C 0.772 176.592 175.800 0.032 0.000 1.068 41 F CA -0.700 57.333 58.000 0.056 0.000 0.965 41 F CB 2.062 41.084 39.000 0.037 0.000 1.192 41 F HN 0.325 nan 8.300 nan 0.000 0.476 42 S N 1.525 117.363 115.700 0.230 0.000 2.546 42 S HA 0.659 5.370 4.470 0.401 0.000 0.274 42 S C -1.829 172.868 174.600 0.161 0.000 1.121 42 S CA -0.579 57.711 58.200 0.150 0.000 0.887 42 S CB 2.183 65.431 63.200 0.080 0.000 1.094 42 S HN 0.520 nan 8.310 nan 0.000 0.474 43 L N 2.363 123.685 121.223 0.166 0.000 2.305 43 L HA 0.713 5.293 4.340 0.401 0.000 0.284 43 L C -0.734 176.271 176.870 0.225 0.000 1.013 43 L CA 0.195 55.136 54.840 0.169 0.000 0.819 43 L CB 1.464 43.570 42.059 0.078 0.000 1.227 43 L HN 0.561 nan 8.230 nan 0.000 0.417 44 S N 3.847 119.668 115.700 0.201 0.000 2.451 44 S HA 0.850 5.561 4.470 0.401 0.000 0.301 44 S C -0.804 173.860 174.600 0.106 0.000 1.116 44 S CA -0.556 57.732 58.200 0.148 0.000 1.093 44 S CB 1.588 64.902 63.200 0.190 0.000 1.017 44 S HN 0.464 nan 8.310 nan 0.000 0.482 45 V N 2.824 122.756 119.914 0.029 0.000 2.876 45 V HA 0.568 4.929 4.120 0.401 0.000 0.312 45 V C -0.103 175.998 176.094 0.011 0.000 1.085 45 V CA -1.078 61.272 62.300 0.083 0.000 0.945 45 V CB 1.965 33.858 31.823 0.117 0.000 1.017 45 V HN 0.732 nan 8.190 nan 0.000 0.428 46 R N 1.645 122.181 120.500 0.059 0.000 2.312 46 R HA 0.595 5.175 4.340 0.401 0.000 0.311 46 R C -1.364 174.968 176.300 0.054 0.000 1.004 46 R CA -0.103 56.029 56.100 0.052 0.000 0.902 46 R CB 1.364 31.724 30.300 0.099 0.000 1.073 46 R HN 0.969 nan 8.270 nan 0.000 0.457 47 D N 1.765 122.148 120.400 -0.028 0.000 2.759 47 D HA 0.281 5.161 4.640 0.401 0.000 0.321 47 D C -1.843 174.290 176.300 -0.278 0.000 1.267 47 D CA -0.465 53.425 54.000 -0.183 0.000 0.933 47 D CB 1.086 41.826 40.800 -0.101 0.000 1.431 47 D HN 0.257 nan 8.370 nan 0.000 0.504 48 F N 1.173 120.788 119.950 -0.557 0.000 2.467 48 F HA 0.462 5.229 4.527 0.400 0.000 0.336 48 F C -0.951 174.743 175.800 -0.176 0.000 1.123 48 F CA -0.705 57.082 58.000 -0.354 0.000 0.964 48 F CB 1.542 40.319 39.000 -0.372 0.000 1.136 48 F HN 0.088 nan 8.300 nan 0.000 0.447 49 D N 4.083 124.073 120.400 -0.683 0.000 2.233 49 D HA 0.178 5.059 4.640 0.401 0.000 0.240 49 D C 0.838 176.600 176.300 -0.897 0.000 1.074 49 D CA -0.184 53.483 54.000 -0.555 0.000 0.838 49 D CB 1.910 42.502 40.800 -0.347 0.000 1.124 49 D HN 0.633 nan 8.370 nan 0.000 0.475 50 Q N 2.984 122.494 119.800 -0.484 0.000 2.112 50 Q HA -0.203 4.378 4.340 0.401 0.000 0.206 50 Q C 0.934 176.785 176.000 -0.248 0.000 0.987 50 Q CA 1.903 57.543 55.803 -0.272 0.000 0.858 50 Q CB 0.022 28.745 28.738 -0.025 0.000 0.905 50 Q HN 0.554 nan 8.270 nan 0.000 0.420 51 N N -1.024 117.551 118.700 -0.209 0.000 2.220 51 N HA -0.092 4.888 4.740 0.401 0.000 0.182 51 N C 1.768 177.174 175.510 -0.173 0.000 1.023 51 N CA 1.097 54.060 53.050 -0.145 0.000 0.856 51 N CB -0.117 38.309 38.487 -0.101 0.000 0.997 51 N HN 0.227 nan 8.380 nan 0.000 0.429 52 Q N 0.249 119.915 119.800 -0.224 0.000 2.049 52 Q HA 0.173 4.754 4.340 0.401 0.000 0.198 52 Q C 1.075 176.943 176.000 -0.220 0.000 0.971 52 Q CA 1.178 56.864 55.803 -0.194 0.000 0.833 52 Q CB -0.178 28.453 28.738 -0.179 0.000 0.896 52 Q HN 0.476 nan 8.270 nan 0.000 0.434 53 G N -0.607 107.948 108.800 -0.409 0.000 2.341 53 G HA2 -0.145 4.055 3.960 0.401 0.000 0.196 53 G HA3 -0.145 4.055 3.960 0.401 0.000 0.196 53 G C -1.356 173.396 174.900 -0.245 0.000 1.231 53 G CA -0.671 44.228 45.100 -0.334 0.000 1.155 53 G HN 0.026 nan 8.290 nan 0.000 0.529 54 E N 0.811 121.026 120.200 0.026 0.000 2.366 54 E HA 0.404 4.994 4.350 0.401 0.000 0.266 54 E C 0.740 177.326 176.600 -0.024 0.000 1.015 54 E CA 0.566 57.012 56.400 0.075 0.000 0.906 54 E CB 1.120 30.902 29.700 0.137 0.000 0.979 54 E HN 1.427 nan 8.360 nan 0.000 0.443 55 V N -0.179 119.700 119.914 -0.058 0.000 3.102 55 V HA 0.640 5.001 4.120 0.401 0.000 0.312 55 V C -0.234 175.804 176.094 -0.093 0.000 1.135 55 V CA -1.088 61.159 62.300 -0.088 0.000 1.022 55 V CB 2.257 34.001 31.823 -0.131 0.000 1.056 55 V HN 0.225 nan 8.190 nan 0.000 0.436 56 V N 1.954 121.787 119.914 -0.135 0.000 2.378 56 V HA 0.521 4.881 4.120 0.401 0.000 0.288 56 V C 0.041 175.881 176.094 -0.424 0.000 1.016 56 V CA -0.490 61.680 62.300 -0.218 0.000 0.840 56 V CB 1.337 33.054 31.823 -0.176 0.000 0.994 56 V HN 0.978 nan 8.190 nan 0.000 0.431 57 K N 3.342 123.487 120.400 -0.424 0.000 2.098 57 K HA 0.604 5.165 4.320 0.401 0.000 0.258 57 K C -0.758 175.380 176.600 -0.770 0.000 0.973 57 K CA -0.674 55.288 56.287 -0.541 0.000 0.898 57 K CB 0.823 33.102 32.500 -0.369 0.000 1.057 57 K HN 0.670 nan 8.250 nan 0.000 0.447 58 H N 1.747 120.595 119.070 -0.371 0.000 2.609 58 H HA 0.267 5.062 4.556 0.399 0.000 0.344 58 H C -1.178 173.886 175.328 -0.440 0.000 1.040 58 H CA -0.522 55.363 56.048 -0.272 0.000 1.216 58 H CB 0.892 30.561 29.762 -0.154 0.000 1.529 58 H HN 0.480 nan 8.280 nan 0.000 0.519 59 Y N 1.002 121.336 120.300 0.057 0.000 2.409 59 Y HA 0.215 5.006 4.550 0.402 0.000 0.343 59 Y C 0.523 176.432 175.900 0.015 0.000 0.973 59 Y CA -0.922 57.179 58.100 0.002 0.000 1.064 59 Y CB 1.652 40.068 38.460 -0.073 0.000 1.207 59 Y HN 0.245 nan 8.280 nan 0.000 0.452 60 K N 3.973 124.462 120.400 0.149 0.000 2.276 60 K HA 0.387 4.948 4.320 0.401 0.000 0.285 60 K C -0.862 175.780 176.600 0.070 0.000 1.062 60 K CA -0.148 56.194 56.287 0.092 0.000 0.918 60 K CB 0.308 32.843 32.500 0.057 0.000 1.055 60 K HN 0.719 nan 8.250 nan 0.000 0.477 61 I N 6.148 126.770 120.570 0.086 0.000 2.325 61 I HA 0.184 4.595 4.170 0.401 0.000 0.291 61 I C 0.976 177.131 176.117 0.064 0.000 1.019 61 I CA -0.508 60.829 61.300 0.062 0.000 1.302 61 I CB 0.681 38.736 38.000 0.092 0.000 1.401 61 I HN 0.223 nan 8.210 nan 0.000 0.485 62 R N 4.634 125.031 120.500 -0.172 0.000 2.553 62 R HA 0.473 5.054 4.340 0.401 0.000 0.263 62 R C -0.728 175.557 176.300 -0.025 0.000 1.066 62 R CA -0.931 55.036 56.100 -0.222 0.000 1.135 62 R CB 0.505 30.406 30.300 -0.665 0.000 1.148 62 R HN 0.461 nan 8.270 nan 0.000 0.558 63 N N 0.563 119.321 118.700 0.096 0.000 2.314 63 N HA 0.415 5.396 4.740 0.401 0.000 0.304 63 N C -0.371 175.222 175.510 0.139 0.000 1.073 63 N CA -0.629 52.503 53.050 0.137 0.000 0.822 63 N CB 1.481 40.060 38.487 0.153 0.000 1.280 63 N HN 0.285 nan 8.380 nan 0.000 0.489 64 L N 0.566 121.833 121.223 0.072 0.000 2.416 64 L HA 0.319 4.899 4.340 0.401 0.000 0.262 64 L C 1.173 178.057 176.870 0.023 0.000 1.093 64 L CA -0.616 54.280 54.840 0.094 0.000 0.801 64 L CB 0.709 42.804 42.059 0.061 0.000 1.191 64 L HN 0.400 nan 8.230 nan 0.000 0.459 65 D N 0.149 120.566 120.400 0.028 0.000 2.219 65 D HA -0.130 4.750 4.640 0.401 0.000 0.205 65 D C 1.384 177.679 176.300 -0.008 0.000 0.970 65 D CA 0.955 54.963 54.000 0.013 0.000 0.851 65 D CB 0.009 40.819 40.800 0.017 0.000 0.943 65 D HN 0.578 nan 8.370 nan 0.000 0.488 66 N N -0.411 118.277 118.700 -0.020 0.000 2.434 66 N HA -0.023 4.958 4.740 0.401 0.000 0.196 66 N C 1.260 176.736 175.510 -0.057 0.000 1.183 66 N CA 0.908 53.941 53.050 -0.029 0.000 0.849 66 N CB 0.709 39.179 38.487 -0.027 0.000 0.992 66 N HN 0.155 nan 8.380 nan 0.000 0.460 67 G N -0.580 108.165 108.800 -0.093 0.000 2.234 67 G HA2 -0.233 3.968 3.960 0.401 0.000 0.235 67 G HA3 -0.233 3.968 3.960 0.401 0.000 0.235 67 G C 0.392 175.056 174.900 -0.394 0.000 0.997 67 G CA -0.017 44.985 45.100 -0.163 0.000 0.623 67 G HN 0.741 nan 8.290 nan 0.000 0.514 68 G N -0.551 108.060 108.800 -0.315 0.000 2.588 68 G HA2 0.661 4.862 3.960 0.401 0.000 0.281 68 G HA3 0.661 4.862 3.960 0.401 0.000 0.281 68 G C -0.386 174.196 174.900 -0.529 0.000 1.236 68 G CA -0.478 44.385 45.100 -0.394 0.000 0.969 68 G HN 0.449 nan 8.290 nan 0.000 0.504 69 F N -1.614 118.485 119.950 0.248 0.000 2.640 69 F HA 0.689 5.287 4.527 0.119 0.000 0.324 69 F C -0.504 175.567 175.800 0.451 0.000 1.077 69 F CA -0.755 57.408 58.000 0.272 0.000 0.965 69 F CB 2.330 41.436 39.000 0.176 0.000 1.351 69 F HN 0.679 nan 8.300 nan 0.000 0.487 70 Y N -1.434 119.149 120.300 0.472 0.000 2.583 70 Y HA 0.559 5.337 4.550 0.381 0.000 0.330 70 Y C -1.255 174.826 175.900 0.300 0.000 1.185 70 Y CA -1.283 57.054 58.100 0.394 0.000 1.107 70 Y CB 0.518 39.101 38.460 0.205 0.000 1.344 70 Y HN 0.498 nan 8.280 nan 0.000 0.463 71 I N 1.376 122.149 120.570 0.338 0.000 3.526 71 I HA 0.139 4.550 4.170 0.401 0.000 0.294 71 I C 0.499 176.789 176.117 0.288 0.000 1.229 71 I CA 0.631 62.020 61.300 0.147 0.000 1.408 71 I CB 0.813 38.811 38.000 -0.004 0.000 1.127 71 I HN 0.598 nan 8.210 nan 0.000 0.439 72 S N 0.455 116.430 115.700 0.459 0.000 2.672 72 S HA 0.371 5.082 4.470 0.401 0.000 0.291 72 S C -2.147 172.640 174.600 0.312 0.000 1.145 72 S CA -1.401 57.020 58.200 0.368 0.000 1.013 72 S CB 1.560 64.909 63.200 0.248 0.000 1.017 72 S HN -0.205 nan 8.310 nan 0.000 0.487 73 P HA -0.088 nan 4.420 nan 0.000 0.219 73 P C 1.311 178.503 177.300 -0.180 0.000 1.144 73 P CA 0.853 63.773 63.100 -0.299 0.000 0.806 73 P CB 0.098 31.664 31.700 -0.223 0.000 0.771 74 R N -1.061 119.407 120.500 -0.053 0.000 2.117 74 R HA -0.032 4.548 4.340 0.401 0.000 0.243 74 R C 0.875 177.104 176.300 -0.118 0.000 1.143 74 R CA 0.949 57.016 56.100 -0.057 0.000 0.968 74 R CB -0.362 29.942 30.300 0.005 0.000 0.863 74 R HN 0.228 nan 8.270 nan 0.000 0.444 75 I N 0.028 120.518 120.570 -0.133 0.000 2.571 75 I HA 0.173 4.584 4.170 0.401 0.000 0.289 75 I C -0.763 175.070 176.117 -0.472 0.000 1.115 75 I CA -0.423 60.675 61.300 -0.337 0.000 1.045 75 I CB 2.087 39.846 38.000 -0.403 0.000 1.238 75 I HN 0.007 nan 8.210 nan 0.000 0.424 76 T N 2.963 117.145 114.554 -0.620 0.000 2.942 76 T HA 0.759 5.350 4.350 0.401 0.000 0.289 76 T C -0.762 173.450 174.700 -0.814 0.000 1.044 76 T CA -0.504 61.308 62.100 -0.480 0.000 1.023 76 T CB 1.361 70.130 68.868 -0.164 0.000 1.123 76 T HN 0.284 nan 8.240 nan 0.000 0.512 77 F N 0.588 120.612 119.950 0.125 0.000 2.588 77 F HA 0.524 5.250 4.527 0.332 0.000 0.314 77 F C -1.732 174.148 175.800 0.133 0.000 1.069 77 F CA -2.561 55.507 58.000 0.112 0.000 0.931 77 F CB 1.987 41.074 39.000 0.144 0.000 1.260 77 F HN 0.339 nan 8.300 nan 0.000 0.465 78 P HA 0.164 nan 4.420 nan 0.000 0.229 78 P C 0.221 177.671 177.300 0.249 0.000 1.160 78 P CA 0.761 63.968 63.100 0.179 0.000 0.777 78 P CB 0.801 32.578 31.700 0.129 0.000 0.814 79 G N -1.216 107.826 108.800 0.403 0.000 2.559 79 G HA2 0.317 4.517 3.960 0.401 0.000 0.291 79 G HA3 0.317 4.517 3.960 0.401 0.000 0.291 79 G C 0.200 175.314 174.900 0.357 0.000 1.424 79 G CA -0.656 44.741 45.100 0.495 0.000 0.786 79 G HN -0.056 nan 8.290 nan 0.000 0.485 80 L N -0.622 120.675 121.223 0.124 0.000 2.083 80 L HA -0.064 4.517 4.340 0.401 0.000 0.209 80 L C 2.557 179.400 176.870 -0.044 0.000 1.083 80 L CA 1.270 56.023 54.840 -0.145 0.000 0.752 80 L CB -0.445 41.472 42.059 -0.237 0.000 0.899 80 L HN 0.635 nan 8.230 nan 0.000 0.433 81 H N 0.002 119.177 119.070 0.176 0.000 2.290 81 H HA -0.183 4.599 4.556 0.376 0.000 0.298 81 H C 2.280 177.627 175.328 0.032 0.000 1.087 81 H CA 1.730 57.897 56.048 0.198 0.000 1.291 81 H CB 0.012 29.895 29.762 0.201 0.000 1.369 81 H HN 0.205 nan 8.280 nan 0.000 0.492 82 E N 0.345 120.644 120.200 0.164 0.000 2.118 82 E HA -0.150 4.441 4.350 0.401 0.000 0.195 82 E C 2.265 178.747 176.600 -0.198 0.000 0.992 82 E CA 0.756 57.218 56.400 0.102 0.000 0.804 82 E CB -0.369 29.485 29.700 0.257 0.000 0.741 82 E HN 0.383 nan 8.360 nan 0.000 0.458 83 L N -0.116 120.821 121.223 -0.475 0.000 2.042 83 L HA -0.197 4.384 4.340 0.401 0.000 0.210 83 L C 2.034 178.558 176.870 -0.575 0.000 1.076 83 L CA 1.115 55.311 54.840 -1.073 0.000 0.749 83 L CB -0.077 41.573 42.059 -0.682 0.000 0.893 83 L HN 0.051 nan 8.230 nan 0.000 0.432 84 V N -0.128 119.510 119.914 -0.460 0.000 2.427 84 V HA -0.253 4.107 4.120 0.401 0.000 0.248 84 V C 2.662 178.567 176.094 -0.316 0.000 1.051 84 V CA 2.019 64.022 62.300 -0.495 0.000 1.048 84 V CB -0.705 30.658 31.823 -0.767 0.000 0.666 84 V HN 0.508 nan 8.190 nan 0.000 0.456 85 R N -0.665 119.727 120.500 -0.181 0.000 2.120 85 R HA -0.221 4.360 4.340 0.401 0.000 0.234 85 R C 2.327 178.567 176.300 -0.100 0.000 1.123 85 R CA 1.989 58.040 56.100 -0.081 0.000 0.975 85 R CB -0.290 30.020 30.300 0.017 0.000 0.866 85 R HN 0.720 nan 8.270 nan 0.000 0.446 86 H N -0.834 118.081 119.070 -0.258 0.000 2.317 86 H HA -0.087 4.712 4.556 0.404 0.000 0.304 86 H C 1.168 176.267 175.328 -0.381 0.000 1.067 86 H CA 1.991 57.859 56.048 -0.300 0.000 1.352 86 H CB -0.230 29.345 29.762 -0.310 0.000 1.398 86 H HN 0.197 nan 8.280 nan 0.000 0.510 87 Y N -0.264 119.853 120.300 -0.305 0.000 2.509 87 Y HA -0.064 4.718 4.550 0.386 0.000 0.293 87 Y C 2.646 178.325 175.900 -0.369 0.000 1.133 87 Y CA 1.262 59.142 58.100 -0.367 0.000 1.283 87 Y CB -0.420 37.826 38.460 -0.357 0.000 1.001 87 Y HN 0.256 nan 8.280 nan 0.000 0.555 88 T N -0.348 114.061 114.554 -0.242 0.000 2.904 88 T HA -0.120 4.470 4.350 0.401 0.000 0.267 88 T C 1.736 176.340 174.700 -0.160 0.000 1.059 88 T CA 1.279 63.249 62.100 -0.216 0.000 1.137 88 T CB -0.141 68.613 68.868 -0.190 0.000 0.879 88 T HN 0.455 nan 8.240 nan 0.000 0.467 89 N N 0.397 118.977 118.700 -0.199 0.000 2.402 89 N HA 0.210 5.191 4.740 0.401 0.000 0.174 89 N C 0.299 175.687 175.510 -0.203 0.000 1.027 89 N CA 0.232 53.178 53.050 -0.172 0.000 0.891 89 N CB 0.508 38.906 38.487 -0.148 0.000 1.016 89 N HN 0.266 nan 8.380 nan 0.000 0.439 90 A N 0.068 122.696 122.820 -0.321 0.000 2.486 90 A HA 0.411 4.972 4.320 0.401 0.000 0.300 90 A C 0.799 178.271 177.584 -0.187 0.000 1.048 90 A CA -0.535 51.346 52.037 -0.260 0.000 0.696 90 A CB 1.145 19.946 19.000 -0.332 0.000 1.278 90 A HN 0.103 nan 8.150 nan 0.000 0.405 91 S N 0.980 116.640 115.700 -0.066 0.000 2.402 91 S HA -0.084 4.627 4.470 0.401 0.000 0.229 91 S C 0.659 175.329 174.600 0.118 0.000 1.021 91 S CA 1.234 59.441 58.200 0.013 0.000 0.974 91 S CB -0.425 62.773 63.200 -0.004 0.000 0.800 91 S HN 1.126 nan 8.310 nan 0.000 0.484 92 D N 1.884 122.325 120.400 0.069 0.000 2.859 92 D HA -0.106 4.775 4.640 0.401 0.000 0.215 92 D C 1.027 177.471 176.300 0.241 0.000 1.253 92 D CA 1.433 55.527 54.000 0.156 0.000 0.673 92 D CB -1.505 39.412 40.800 0.195 0.000 0.941 92 D HN 0.872 nan 8.370 nan 0.000 0.394 93 G N -0.852 108.023 108.800 0.125 0.000 2.308 93 G HA2 -0.292 3.908 3.960 0.401 0.000 0.221 93 G HA3 -0.292 3.908 3.960 0.401 0.000 0.221 93 G C 0.301 175.203 174.900 0.003 0.000 1.032 93 G CA 0.087 45.241 45.100 0.089 0.000 0.623 93 G HN 0.517 nan 8.290 nan 0.000 0.506 94 L N 1.563 122.733 121.223 -0.088 0.000 2.476 94 L HA 0.413 4.994 4.340 0.401 0.000 0.255 94 L C 2.625 179.461 176.870 -0.057 0.000 1.218 94 L CA 0.469 55.146 54.840 -0.272 0.000 0.819 94 L CB 0.707 42.480 42.059 -0.477 0.000 1.119 94 L HN 0.757 nan 8.230 nan 0.000 0.485 95 C N -2.514 116.808 119.300 0.035 0.000 2.448 95 C HA 0.198 4.899 4.460 0.401 0.000 0.280 95 C C 1.016 176.020 174.990 0.023 0.000 1.398 95 C CA 0.403 59.465 59.018 0.074 0.000 1.774 95 C CB -0.936 26.880 27.740 0.126 0.000 1.888 95 C HN 0.823 nan 8.230 nan 0.000 0.519 96 T N -0.877 113.672 114.554 -0.009 0.000 2.907 96 T HA 0.336 4.927 4.350 0.401 0.000 0.344 96 T C -1.143 173.531 174.700 -0.044 0.000 1.675 96 T CA -0.648 61.447 62.100 -0.009 0.000 1.076 96 T CB 0.854 69.731 68.868 0.016 0.000 1.483 96 T HN 0.511 nan 8.240 nan 0.000 0.487 97 R N 1.656 122.133 120.500 -0.038 0.000 2.827 97 R HA 0.493 5.074 4.340 0.401 0.000 0.269 97 R C 0.131 176.376 176.300 -0.092 0.000 1.048 97 R CA -0.332 55.724 56.100 -0.073 0.000 1.173 97 R CB 0.226 30.489 30.300 -0.061 0.000 1.070 97 R HN 0.463 nan 8.270 nan 0.000 0.498 98 L N 0.522 121.629 121.223 -0.192 0.000 2.399 98 L HA 0.383 4.963 4.340 0.401 0.000 0.265 98 L C 0.137 176.971 176.870 -0.059 0.000 1.089 98 L CA -0.551 54.131 54.840 -0.263 0.000 0.802 98 L CB 1.438 42.952 42.059 -0.908 0.000 1.180 98 L HN 0.703 nan 8.230 nan 0.000 0.454 99 S N 0.063 115.867 115.700 0.173 0.000 2.614 99 S HA 0.872 5.583 4.470 0.401 0.000 0.288 99 S C -0.126 174.666 174.600 0.319 0.000 1.137 99 S CA -0.183 58.129 58.200 0.187 0.000 0.992 99 S CB 1.957 65.231 63.200 0.123 0.000 1.026 99 S HN 1.154 nan 8.310 nan 0.000 0.486 100 R N 0.000 120.662 120.500 0.270 0.000 2.786 100 R HA 0.000 4.581 4.340 0.401 0.000 0.208 100 R CA 0.000 56.239 56.100 0.231 0.000 0.921 100 R CB 0.000 30.379 30.300 0.132 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535