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 3fxt_1_G DATA FIRST_RESID 43 DATA SEQUENCE SMDLQGELDR FGGISVRLAR LDALDRLDAA AFQKGLQAAV QQWRSEGRTA DATA SEQUENCE VWLHIPILQS RFIAPAASLG FCFHHAESDS STLTLWLR 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.560 174.600 -0.066 0.000 1.055 43 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 43 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 44 M N 3.746 123.300 119.600 -0.077 0.000 2.227 44 M HA 0.157 4.637 4.480 -0.000 0.000 0.349 44 M C -0.338 175.916 176.300 -0.077 0.000 1.443 44 M CA 0.084 55.345 55.300 -0.065 0.000 1.110 44 M CB 0.038 32.597 32.600 -0.068 0.000 1.773 44 M HN 0.770 nan 8.290 nan 0.000 0.463 45 D N 4.283 124.657 120.400 -0.043 0.000 2.348 45 D HA 0.135 4.775 4.640 -0.000 0.000 0.253 45 D C 0.005 176.307 176.300 0.005 0.000 1.161 45 D CA -0.195 53.789 54.000 -0.027 0.000 0.876 45 D CB 0.899 41.696 40.800 -0.004 0.000 1.160 45 D HN 0.511 nan 8.370 nan 0.000 0.459 46 L N 2.670 123.911 121.223 0.030 0.000 2.693 46 L HA 0.192 4.532 4.340 -0.000 0.000 0.235 46 L C 0.811 177.780 176.870 0.164 0.000 1.127 46 L CA 0.334 55.237 54.840 0.105 0.000 0.914 46 L CB -0.743 41.398 42.059 0.136 0.000 1.193 46 L HN 0.601 nan 8.230 nan 0.000 0.502 47 Q N -0.315 119.570 119.800 0.141 0.000 2.435 47 Q HA -0.198 4.141 4.340 -0.000 0.000 0.286 47 Q C 0.767 176.854 176.000 0.144 0.000 1.229 47 Q CA 0.558 56.433 55.803 0.121 0.000 0.884 47 Q CB -2.107 26.677 28.738 0.076 0.000 1.245 47 Q HN 0.543 nan 8.270 nan 0.000 0.488 48 G N 0.698 109.640 108.800 0.235 0.000 2.403 48 G HA2 0.325 4.285 3.960 -0.000 0.000 0.259 48 G HA3 0.325 4.285 3.960 -0.000 0.000 0.259 48 G C -0.290 174.642 174.900 0.053 0.000 1.244 48 G CA -0.414 44.777 45.100 0.152 0.000 0.849 48 G HN 0.221 nan 8.290 nan 0.000 0.532 49 E N -0.036 120.157 120.200 -0.012 0.000 2.277 49 E HA 0.300 4.650 4.350 -0.000 0.000 0.274 49 E C -0.665 175.882 176.600 -0.089 0.000 1.022 49 E CA -0.683 55.696 56.400 -0.034 0.000 0.853 49 E CB 2.035 31.717 29.700 -0.030 0.000 1.086 49 E HN 0.288 nan 8.360 nan 0.000 0.397 50 L N 3.571 124.750 121.223 -0.073 0.000 2.275 50 L HA 0.253 4.593 4.340 -0.000 0.000 0.288 50 L C -0.831 175.992 176.870 -0.077 0.000 1.046 50 L CA -0.259 54.528 54.840 -0.089 0.000 0.805 50 L CB 0.697 42.719 42.059 -0.062 0.000 1.193 50 L HN 0.475 nan 8.230 nan 0.000 0.426 51 D N 2.859 123.213 120.400 -0.076 0.000 2.440 51 D HA 0.262 4.902 4.640 -0.000 0.000 0.258 51 D C 0.838 177.062 176.300 -0.127 0.000 1.092 51 D CA -0.658 53.287 54.000 -0.092 0.000 1.016 51 D CB 0.582 41.343 40.800 -0.064 0.000 1.141 51 D HN 0.558 nan 8.370 nan 0.000 0.552 52 R N -0.453 119.890 120.500 -0.261 0.000 2.293 52 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 52 R C 0.382 176.461 176.300 -0.369 0.000 1.091 52 R CA 0.868 56.757 56.100 -0.352 0.000 1.004 52 R CB -0.618 29.399 30.300 -0.473 0.000 0.865 52 R HN 0.339 nan 8.270 nan 0.000 0.469 53 F N 0.879 120.820 119.950 -0.015 0.000 2.765 53 F HA 0.357 4.884 4.527 -0.000 0.000 0.302 53 F C 1.571 177.371 175.800 0.000 0.000 1.111 53 F CA 0.314 58.319 58.000 0.009 0.000 1.359 53 F CB 0.408 39.427 39.000 0.032 0.000 1.097 53 F HN 0.313 nan 8.300 nan 0.000 0.577 54 G N 0.337 109.191 108.800 0.090 0.000 2.143 54 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.248 54 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.248 54 G C 0.549 175.447 174.900 -0.002 0.000 0.991 54 G CA -0.107 45.013 45.100 0.034 0.000 0.689 54 G HN 0.765 nan 8.290 nan 0.000 0.522 55 G N -0.691 108.127 108.800 0.029 0.000 2.389 55 G HA2 0.660 4.620 3.960 -0.000 0.000 0.328 55 G HA3 0.660 4.620 3.960 -0.000 0.000 0.328 55 G C -0.243 174.611 174.900 -0.076 0.000 1.133 55 G CA -0.855 44.245 45.100 0.000 0.000 0.891 55 G HN 0.353 nan 8.290 nan 0.000 0.485 56 I N 1.136 121.587 120.570 -0.198 0.000 2.354 56 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 56 I C 0.072 176.112 176.117 -0.127 0.000 0.989 56 I CA -0.629 60.451 61.300 -0.367 0.000 1.188 56 I CB 1.269 38.628 38.000 -1.069 0.000 1.342 56 I HN 0.191 nan 8.210 nan 0.000 0.457 57 S N 5.342 121.010 115.700 -0.054 0.000 2.442 57 S HA 0.570 5.040 4.470 -0.000 0.000 0.297 57 S C -0.096 174.554 174.600 0.083 0.000 1.131 57 S CA -0.522 57.732 58.200 0.091 0.000 1.092 57 S CB 1.657 64.913 63.200 0.093 0.000 0.998 57 S HN 0.318 nan 8.310 nan 0.000 0.478 58 V N 5.036 125.038 119.914 0.147 0.000 2.398 58 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 58 V C 0.003 176.213 176.094 0.192 0.000 1.026 58 V CA -0.750 61.643 62.300 0.155 0.000 0.868 58 V CB 1.317 33.248 31.823 0.179 0.000 0.982 58 V HN 0.726 nan 8.190 nan 0.000 0.443 59 R N 4.481 125.064 120.500 0.138 0.000 2.337 59 R HA 0.422 4.762 4.340 -0.000 0.000 0.319 59 R C 0.285 176.613 176.300 0.047 0.000 0.954 59 R CA -0.767 55.403 56.100 0.117 0.000 0.840 59 R CB 1.502 31.833 30.300 0.052 0.000 1.164 59 R HN 0.516 nan 8.270 nan 0.000 0.472 60 L N 2.118 123.351 121.223 0.017 0.000 2.201 60 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 60 L C 2.196 179.057 176.870 -0.014 0.000 1.105 60 L CA 1.619 56.418 54.840 -0.068 0.000 0.775 60 L CB -0.966 41.013 42.059 -0.133 0.000 0.913 60 L HN 0.768 nan 8.230 nan 0.000 0.440 61 A N -0.607 122.224 122.820 0.019 0.000 2.125 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 61 A C 2.294 179.886 177.584 0.013 0.000 1.156 61 A CA 1.098 53.147 52.037 0.021 0.000 0.671 61 A CB -0.211 18.802 19.000 0.020 0.000 0.794 61 A HN 0.297 nan 8.150 nan 0.000 0.459 62 R N -1.634 118.872 120.500 0.010 0.000 2.103 62 R HA 0.161 4.501 4.340 -0.000 0.000 0.212 62 R C 1.960 178.267 176.300 0.012 0.000 1.107 62 R CA 0.748 56.855 56.100 0.011 0.000 1.025 62 R CB -1.336 28.971 30.300 0.012 0.000 0.929 62 R HN 0.483 nan 8.270 nan 0.000 0.456 63 L N 1.866 123.093 121.223 0.007 0.000 2.083 63 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 63 L C 0.270 177.136 176.870 -0.007 0.000 1.083 63 L CA 2.001 56.843 54.840 0.004 0.000 0.752 63 L CB -0.159 41.898 42.059 -0.003 0.000 0.899 63 L HN 0.083 nan 8.230 nan 0.000 0.433 64 D N -1.621 118.769 120.400 -0.016 0.000 2.879 64 D HA 0.315 4.955 4.640 -0.000 0.000 0.351 64 D C 1.219 177.538 176.300 0.030 0.000 1.239 64 D CA 0.540 54.546 54.000 0.010 0.000 0.771 64 D CB 0.558 41.362 40.800 0.008 0.000 1.176 64 D HN 0.223 nan 8.370 nan 0.000 0.496 65 A N 0.490 123.323 122.820 0.022 0.000 2.032 65 A HA -0.100 4.220 4.320 -0.000 0.000 0.221 65 A C 1.795 179.395 177.584 0.026 0.000 1.165 65 A CA 1.014 53.064 52.037 0.022 0.000 0.645 65 A CB -0.288 18.722 19.000 0.016 0.000 0.807 65 A HN 0.551 nan 8.150 nan 0.000 0.453 66 L N -1.517 119.723 121.223 0.029 0.000 2.607 66 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 66 L C 0.313 177.203 176.870 0.034 0.000 1.123 66 L CA 0.290 55.147 54.840 0.028 0.000 0.890 66 L CB -0.129 41.944 42.059 0.024 0.000 1.103 66 L HN 0.351 nan 8.230 nan 0.000 0.468 67 D N 1.339 121.770 120.400 0.051 0.000 2.718 67 D HA -0.188 4.452 4.640 -0.000 0.000 0.242 67 D C 0.846 177.179 176.300 0.056 0.000 1.123 67 D CA 0.597 54.634 54.000 0.061 0.000 0.690 67 D CB -0.420 40.398 40.800 0.031 0.000 1.059 67 D HN 0.349 nan 8.370 nan 0.000 0.429 68 R N -0.635 119.912 120.500 0.078 0.000 2.521 68 R HA 0.212 4.552 4.340 -0.000 0.000 0.289 68 R C 0.444 176.805 176.300 0.102 0.000 0.936 68 R CA -0.663 55.477 56.100 0.068 0.000 1.089 68 R CB 0.672 31.002 30.300 0.050 0.000 1.348 68 R HN 0.122 nan 8.270 nan 0.000 0.536 69 L N 2.436 123.763 121.223 0.173 0.000 2.367 69 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 69 L C -0.213 176.828 176.870 0.285 0.000 1.129 69 L CA -0.051 54.922 54.840 0.222 0.000 0.839 69 L CB 0.809 42.995 42.059 0.211 0.000 1.133 69 L HN -0.023 nan 8.230 nan 0.000 0.453 70 D N 3.263 123.789 120.400 0.210 0.000 2.389 70 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 70 D C 1.041 177.522 176.300 0.301 0.000 1.128 70 D CA 0.567 54.673 54.000 0.178 0.000 0.884 70 D CB 1.565 42.432 40.800 0.112 0.000 1.194 70 D HN 0.744 nan 8.370 nan 0.000 0.441 71 A N 3.792 126.742 122.820 0.218 0.000 1.902 71 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 71 A C 2.154 179.911 177.584 0.288 0.000 1.181 71 A CA 1.878 54.095 52.037 0.300 0.000 0.623 71 A CB -1.101 17.943 19.000 0.073 0.000 0.818 71 A HN 0.710 nan 8.150 nan 0.000 0.443 72 A N -0.196 122.722 122.820 0.163 0.000 1.902 72 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 72 A C 2.500 180.150 177.584 0.110 0.000 1.181 72 A CA 2.112 54.217 52.037 0.114 0.000 0.623 72 A CB -0.997 18.044 19.000 0.069 0.000 0.818 72 A HN 1.076 nan 8.150 nan 0.000 0.443 73 A N -1.173 121.725 122.820 0.131 0.000 1.902 73 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 73 A C 2.044 179.693 177.584 0.109 0.000 1.181 73 A CA 1.637 53.735 52.037 0.102 0.000 0.623 73 A CB -0.716 18.349 19.000 0.108 0.000 0.818 73 A HN 0.701 nan 8.150 nan 0.000 0.443 74 F N 0.523 120.500 119.950 0.045 0.000 2.134 74 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 74 F C 2.421 178.204 175.800 -0.029 0.000 1.097 74 F CA 2.168 60.146 58.000 -0.036 0.000 1.264 74 F CB -0.456 38.493 39.000 -0.085 0.000 1.001 74 F HN 0.392 nan 8.300 nan 0.000 0.479 75 Q N 0.531 120.320 119.800 -0.018 0.000 2.030 75 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 75 Q C 2.244 178.144 176.000 -0.167 0.000 0.986 75 Q CA 2.110 57.845 55.803 -0.114 0.000 0.843 75 Q CB -0.135 28.621 28.738 0.030 0.000 0.904 75 Q HN 0.421 nan 8.270 nan 0.000 0.420 76 K N -0.695 119.645 120.400 -0.099 0.000 2.063 76 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 76 K C 2.051 178.559 176.600 -0.153 0.000 1.048 76 K CA 1.190 57.419 56.287 -0.096 0.000 0.928 76 K CB -0.350 32.118 32.500 -0.053 0.000 0.713 76 K HN 0.369 nan 8.250 nan 0.000 0.442 77 G N 1.532 110.214 108.800 -0.197 0.000 2.408 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 77 G C 1.453 176.151 174.900 -0.337 0.000 1.150 77 G CA 0.342 45.299 45.100 -0.239 0.000 0.776 77 G HN 0.151 nan 8.290 nan 0.000 0.542 78 L N 0.238 121.161 121.223 -0.501 0.000 2.093 78 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 78 L C 2.715 179.447 176.870 -0.230 0.000 1.085 78 L CA 2.158 56.718 54.840 -0.466 0.000 0.755 78 L CB -0.478 41.131 42.059 -0.749 0.000 0.904 78 L HN 0.370 nan 8.230 nan 0.000 0.435 79 Q N -0.634 119.051 119.800 -0.191 0.000 2.046 79 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 79 Q C 2.139 178.059 176.000 -0.133 0.000 0.975 79 Q CA 1.810 57.549 55.803 -0.106 0.000 0.836 79 Q CB -0.192 28.497 28.738 -0.081 0.000 0.896 79 Q HN 0.628 nan 8.270 nan 0.000 0.428 80 A N 0.904 123.621 122.820 -0.172 0.000 1.908 80 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 80 A C 2.282 179.688 177.584 -0.295 0.000 1.181 80 A CA 1.853 53.775 52.037 -0.192 0.000 0.627 80 A CB -0.975 17.917 19.000 -0.179 0.000 0.818 80 A HN 0.562 nan 8.150 nan 0.000 0.445 81 A N -0.851 121.719 122.820 -0.416 0.000 1.972 81 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 81 A C 2.200 179.311 177.584 -0.788 0.000 1.169 81 A CA 1.681 53.225 52.037 -0.822 0.000 0.635 81 A CB -0.670 17.743 19.000 -0.978 0.000 0.810 81 A HN 0.358 nan 8.150 nan 0.000 0.446 82 V N -0.415 119.348 119.914 -0.250 0.000 2.323 82 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 82 V C 2.583 178.679 176.094 0.003 0.000 1.041 82 V CA 2.067 64.400 62.300 0.054 0.000 1.025 82 V CB -0.797 31.102 31.823 0.126 0.000 0.656 82 V HN 0.622 nan 8.190 nan 0.000 0.451 83 Q N -0.518 119.242 119.800 -0.067 0.000 2.135 83 Q HA -0.317 4.023 4.340 -0.000 0.000 0.204 83 Q C 2.310 178.269 176.000 -0.069 0.000 0.981 83 Q CA 2.087 57.858 55.803 -0.054 0.000 0.856 83 Q CB -0.178 28.520 28.738 -0.066 0.000 0.902 83 Q HN 0.607 nan 8.270 nan 0.000 0.425 84 Q N -0.046 119.654 119.800 -0.167 0.000 2.020 84 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 84 Q C 1.497 177.460 176.000 -0.062 0.000 0.982 84 Q CA 1.668 57.357 55.803 -0.190 0.000 0.838 84 Q CB -0.269 28.240 28.738 -0.381 0.000 0.899 84 Q HN 0.433 nan 8.270 nan 0.000 0.423 85 W N 0.783 122.076 121.300 -0.011 0.000 2.402 85 W HA 0.037 4.697 4.660 -0.000 0.000 0.286 85 W C 2.202 178.712 176.519 -0.015 0.000 1.221 85 W CA 0.853 58.192 57.345 -0.010 0.000 1.257 85 W CB -0.597 28.859 29.460 -0.007 0.000 1.120 85 W HN 0.298 nan 8.180 nan 0.000 0.551 86 R N 0.774 121.384 120.500 0.184 0.000 2.096 86 R HA -0.162 4.178 4.340 -0.000 0.000 0.229 86 R C 2.400 178.744 176.300 0.072 0.000 1.134 86 R CA 2.651 58.809 56.100 0.097 0.000 0.917 86 R CB -0.959 29.373 30.300 0.053 0.000 0.832 86 R HN 0.068 nan 8.270 nan 0.000 0.430 87 S N 0.779 116.508 115.700 0.048 0.000 2.507 87 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 87 S C 1.397 176.023 174.600 0.044 0.000 0.988 87 S CA 1.332 59.552 58.200 0.033 0.000 0.944 87 S CB -0.259 62.948 63.200 0.011 0.000 0.762 87 S HN 0.566 nan 8.310 nan 0.000 0.526 88 E N 1.028 121.271 120.200 0.072 0.000 2.444 88 E HA 0.379 4.728 4.350 -0.000 0.000 0.191 88 E C 0.934 177.585 176.600 0.086 0.000 1.041 88 E CA 0.118 56.568 56.400 0.082 0.000 0.883 88 E CB -0.615 29.152 29.700 0.110 0.000 1.024 88 E HN 0.485 nan 8.360 nan 0.000 0.470 89 G N 1.751 110.598 108.800 0.078 0.000 2.212 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 89 G C -0.187 174.747 174.900 0.057 0.000 1.062 89 G CA -0.210 44.927 45.100 0.061 0.000 0.815 89 G HN 0.097 nan 8.290 nan 0.000 0.497 90 R N -0.470 120.069 120.500 0.065 0.000 2.543 90 R HA 0.649 4.989 4.340 -0.000 0.000 0.268 90 R C 1.566 177.859 176.300 -0.013 0.000 1.067 90 R CA 0.141 56.252 56.100 0.019 0.000 1.142 90 R CB 0.265 30.564 30.300 -0.002 0.000 1.110 90 R HN 0.190 nan 8.270 nan 0.000 0.549 91 T N -0.060 114.461 114.554 -0.054 0.000 2.755 91 T HA 0.193 4.543 4.350 -0.000 0.000 0.251 91 T C 0.487 175.007 174.700 -0.299 0.000 1.044 91 T CA 1.089 63.134 62.100 -0.092 0.000 1.154 91 T CB 0.103 68.942 68.868 -0.048 0.000 0.866 91 T HN 0.685 nan 8.240 nan 0.000 0.416 92 A N 0.412 122.986 122.820 -0.410 0.000 2.594 92 A HA 0.660 4.980 4.320 -0.000 0.000 0.295 92 A C -1.497 175.800 177.584 -0.477 0.000 1.071 92 A CA -0.719 50.906 52.037 -0.686 0.000 0.685 92 A CB 1.463 19.606 19.000 -1.428 0.000 1.285 92 A HN 0.131 nan 8.150 nan 0.000 0.405 93 V N 0.550 120.184 119.914 -0.466 0.000 2.398 93 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 93 V C -1.120 174.849 176.094 -0.208 0.000 1.026 93 V CA -0.263 61.916 62.300 -0.202 0.000 0.868 93 V CB 0.849 32.745 31.823 0.122 0.000 0.982 93 V HN 0.789 nan 8.190 nan 0.000 0.443 94 W N 4.946 126.190 121.300 -0.094 0.000 2.429 94 W HA 0.732 5.392 4.660 0.000 0.000 0.314 94 W C -0.524 175.916 176.519 -0.132 0.000 1.062 94 W CA -0.551 56.719 57.345 -0.125 0.000 1.211 94 W CB 1.160 30.498 29.460 -0.204 0.000 1.305 94 W HN 0.314 nan 8.180 nan 0.000 0.476 95 L N 5.056 126.288 121.223 0.015 0.000 2.305 95 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 95 L C -0.165 176.596 176.870 -0.182 0.000 1.013 95 L CA -0.935 53.865 54.840 -0.067 0.000 0.819 95 L CB 0.934 42.902 42.059 -0.151 0.000 1.227 95 L HN 0.372 nan 8.230 nan 0.000 0.417 96 H N 5.540 124.658 119.070 0.080 0.000 2.541 96 H HA 0.491 5.047 4.556 -0.000 0.000 0.316 96 H C -0.564 174.783 175.328 0.031 0.000 1.043 96 H CA -0.348 55.736 56.048 0.061 0.000 1.232 96 H CB 2.003 31.797 29.762 0.054 0.000 1.406 96 H HN 0.442 nan 8.280 nan 0.000 0.469 97 I N 5.582 126.230 120.570 0.130 0.000 2.448 97 I HA 0.210 4.380 4.170 -0.000 0.000 0.281 97 I C -2.464 173.711 176.117 0.096 0.000 1.027 97 I CA -2.082 59.275 61.300 0.095 0.000 1.111 97 I CB 2.181 40.229 38.000 0.081 0.000 1.236 97 I HN 0.197 nan 8.210 nan 0.000 0.452 98 P HA 0.082 nan 4.420 nan 0.000 0.266 98 P C 1.053 178.383 177.300 0.049 0.000 1.195 98 P CA 0.139 63.276 63.100 0.062 0.000 0.768 98 P CB 1.158 32.889 31.700 0.051 0.000 0.838 99 I N 2.657 123.250 120.570 0.039 0.000 2.264 99 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 99 I C 1.514 177.633 176.117 0.003 0.000 1.111 99 I CA 1.463 62.780 61.300 0.028 0.000 1.382 99 I CB -0.020 37.993 38.000 0.022 0.000 1.060 99 I HN 0.316 nan 8.210 nan 0.000 0.418 100 L N -0.051 121.170 121.223 -0.003 0.000 2.362 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 100 L C 1.602 178.434 176.870 -0.063 0.000 1.134 100 L CA 0.797 55.621 54.840 -0.027 0.000 0.807 100 L CB -0.386 41.663 42.059 -0.016 0.000 0.927 100 L HN 0.340 nan 8.230 nan 0.000 0.447 101 Q N -1.144 118.628 119.800 -0.047 0.000 2.211 101 Q HA 0.103 4.443 4.340 -0.000 0.000 0.231 101 Q C 1.548 177.433 176.000 -0.191 0.000 0.865 101 Q CA -0.217 55.513 55.803 -0.122 0.000 0.997 101 Q CB 0.525 29.317 28.738 0.089 0.000 1.101 101 Q HN 0.239 nan 8.270 nan 0.000 0.468 102 S N 1.212 116.838 115.700 -0.124 0.000 2.547 102 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 102 S C 1.766 176.276 174.600 -0.150 0.000 0.980 102 S CA 0.628 58.786 58.200 -0.070 0.000 0.941 102 S CB -0.107 63.092 63.200 -0.002 0.000 0.763 102 S HN 0.521 nan 8.310 nan 0.000 0.532 103 R N 0.445 120.745 120.500 -0.334 0.000 2.200 103 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 103 R C 0.934 177.052 176.300 -0.304 0.000 1.127 103 R CA 1.469 57.354 56.100 -0.358 0.000 0.989 103 R CB -0.805 29.206 30.300 -0.482 0.000 0.869 103 R HN 0.352 nan 8.270 nan 0.000 0.459 104 F N 1.107 120.987 119.950 -0.115 0.000 2.748 104 F HA 0.201 4.728 4.527 -0.000 0.000 0.299 104 F C 1.904 177.667 175.800 -0.062 0.000 1.154 104 F CA -0.309 57.597 58.000 -0.157 0.000 1.446 104 F CB -0.224 38.444 39.000 -0.553 0.000 1.112 104 F HN -0.080 nan 8.300 nan 0.000 0.584 105 I N -0.123 120.486 120.570 0.063 0.000 2.193 105 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 105 I C 2.690 178.802 176.117 -0.007 0.000 1.084 105 I CA 1.159 62.455 61.300 -0.006 0.000 1.365 105 I CB -0.823 37.166 38.000 -0.019 0.000 1.064 105 I HN 0.090 nan 8.210 nan 0.000 0.410 106 A N 1.674 124.506 122.820 0.020 0.000 1.859 106 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 106 A C 0.103 177.720 177.584 0.054 0.000 1.198 106 A CA 2.027 54.082 52.037 0.029 0.000 0.629 106 A CB -2.191 16.828 19.000 0.031 0.000 0.830 106 A HN 0.265 nan 8.150 nan 0.000 0.446 107 P HA -0.235 nan 4.420 nan 0.000 0.216 107 P C 1.621 178.980 177.300 0.097 0.000 1.154 107 P CA 2.350 65.519 63.100 0.114 0.000 0.865 107 P CB -0.265 31.559 31.700 0.207 0.000 0.789 108 A N 0.009 122.882 122.820 0.088 0.000 1.930 108 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 108 A C 2.441 180.122 177.584 0.162 0.000 1.175 108 A CA 1.978 54.020 52.037 0.008 0.000 0.627 108 A CB -1.437 17.418 19.000 -0.242 0.000 0.815 108 A HN 0.217 nan 8.150 nan 0.000 0.443 109 A N 0.515 123.384 122.820 0.082 0.000 1.933 109 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 109 A C 2.452 180.088 177.584 0.087 0.000 1.175 109 A CA 2.203 54.286 52.037 0.076 0.000 0.628 109 A CB -0.970 18.030 19.000 -0.001 0.000 0.814 109 A HN 1.010 nan 8.150 nan 0.000 0.444 110 S N -0.228 115.517 115.700 0.075 0.000 2.442 110 S HA 0.010 4.480 4.470 -0.000 0.000 0.236 110 S C 1.338 175.980 174.600 0.071 0.000 1.007 110 S CA 1.231 59.467 58.200 0.061 0.000 0.965 110 S CB -0.492 62.737 63.200 0.050 0.000 0.773 110 S HN 0.445 nan 8.310 nan 0.000 0.504 111 L N 0.769 122.065 121.223 0.121 0.000 2.653 111 L HA 0.408 4.748 4.340 -0.000 0.000 0.231 111 L C 1.695 178.634 176.870 0.115 0.000 1.153 111 L CA 0.277 55.197 54.840 0.134 0.000 0.933 111 L CB -0.296 41.882 42.059 0.199 0.000 1.175 111 L HN 0.581 nan 8.230 nan 0.000 0.473 112 G N -0.571 108.285 108.800 0.093 0.000 2.179 112 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 112 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 112 G C 0.114 174.978 174.900 -0.059 0.000 0.990 112 G CA -0.601 44.495 45.100 -0.008 0.000 0.646 112 G HN 0.131 nan 8.290 nan 0.000 0.517 113 F N 1.314 121.240 119.950 -0.039 0.000 2.450 113 F HA 0.548 5.075 4.527 -0.000 0.000 0.339 113 F C 1.521 177.265 175.800 -0.095 0.000 1.146 113 F CA 0.205 58.165 58.000 -0.067 0.000 1.267 113 F CB 0.796 39.751 39.000 -0.076 0.000 1.178 113 F HN 0.533 nan 8.300 nan 0.000 0.585 114 C N 0.707 120.056 119.300 0.082 0.000 3.080 114 C HA 0.664 5.124 4.460 -0.000 0.000 0.307 114 C C -0.662 174.338 174.990 0.016 0.000 1.311 114 C CA -1.723 57.294 59.018 -0.001 0.000 1.533 114 C CB 0.459 28.231 27.740 0.053 0.000 1.970 114 C HN 0.562 nan 8.230 nan 0.000 0.467 115 F N 1.721 121.742 119.950 0.118 0.000 2.572 115 F HA 0.239 4.766 4.527 -0.000 0.000 0.370 115 F C 1.867 177.764 175.800 0.162 0.000 1.103 115 F CA 0.690 58.761 58.000 0.118 0.000 1.286 115 F CB 0.057 39.105 39.000 0.080 0.000 1.105 115 F HN 0.818 nan 8.300 nan 0.000 0.583 116 H N 3.138 122.403 119.070 0.325 0.000 2.379 116 H HA 0.064 4.620 4.556 -0.000 0.000 0.308 116 H C 0.103 175.666 175.328 0.391 0.000 1.047 116 H CA 1.316 57.565 56.048 0.335 0.000 1.371 116 H CB 0.538 30.547 29.762 0.412 0.000 1.449 116 H HN 0.713 nan 8.280 nan 0.000 0.564 117 H N -1.603 117.685 119.070 0.364 0.000 2.932 117 H HA 0.608 5.164 4.556 -0.000 0.000 0.307 117 H C -1.771 173.678 175.328 0.201 0.000 1.391 117 H CA -0.457 55.715 56.048 0.207 0.000 1.130 117 H CB 1.101 30.992 29.762 0.215 0.000 1.836 117 H HN 0.249 nan 8.280 nan 0.000 0.522 118 A N 1.124 124.002 122.820 0.097 0.000 2.422 118 A HA 0.457 4.777 4.320 -0.000 0.000 0.302 118 A C -0.450 177.218 177.584 0.140 0.000 1.041 118 A CA -0.782 51.268 52.037 0.022 0.000 0.708 118 A CB 1.886 20.848 19.000 -0.064 0.000 1.257 118 A HN 0.660 nan 8.150 nan 0.000 0.414 119 E N 0.487 120.770 120.200 0.137 0.000 2.359 119 E HA 0.233 4.583 4.350 -0.000 0.000 0.255 119 E C 1.040 177.678 176.600 0.064 0.000 1.191 119 E CA 0.015 56.489 56.400 0.123 0.000 0.952 119 E CB 1.086 30.866 29.700 0.133 0.000 1.152 119 E HN 0.667 nan 8.360 nan 0.000 0.496 120 S N 0.864 116.594 115.700 0.050 0.000 2.365 120 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 120 S C 1.043 175.658 174.600 0.025 0.000 1.039 120 S CA 2.323 60.540 58.200 0.029 0.000 1.033 120 S CB -0.187 63.028 63.200 0.026 0.000 0.887 120 S HN 0.609 nan 8.310 nan 0.000 0.447 121 D N -0.076 120.344 120.400 0.034 0.000 2.538 121 D HA 0.259 4.899 4.640 -0.000 0.000 0.231 121 D C -0.017 176.309 176.300 0.042 0.000 1.229 121 D CA 0.194 54.212 54.000 0.031 0.000 0.828 121 D CB 0.027 40.843 40.800 0.026 0.000 1.035 121 D HN 0.362 nan 8.370 nan 0.000 0.495 122 S N -0.997 114.735 115.700 0.053 0.000 2.588 122 S HA 0.664 5.134 4.470 -0.000 0.000 0.269 122 S C -0.886 173.755 174.600 0.068 0.000 1.157 122 S CA -0.653 57.588 58.200 0.069 0.000 0.824 122 S CB 1.541 64.793 63.200 0.086 0.000 1.126 122 S HN 0.281 nan 8.310 nan 0.000 0.464 123 S N 0.318 116.074 115.700 0.093 0.000 2.599 123 S HA 0.843 5.313 4.470 -0.000 0.000 0.294 123 S C -0.867 173.778 174.600 0.075 0.000 1.094 123 S CA -0.723 57.538 58.200 0.103 0.000 0.931 123 S CB 1.617 64.989 63.200 0.287 0.000 1.093 123 S HN 0.860 nan 8.310 nan 0.000 0.488 124 T N 2.587 117.132 114.554 -0.016 0.000 2.792 124 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 124 T C -0.535 174.230 174.700 0.108 0.000 0.990 124 T CA -0.555 61.519 62.100 -0.043 0.000 0.960 124 T CB 0.507 69.284 68.868 -0.152 0.000 0.939 124 T HN 0.554 nan 8.240 nan 0.000 0.439 125 L N 2.654 123.908 121.223 0.052 0.000 2.334 125 L HA 0.741 5.081 4.340 -0.000 0.000 0.272 125 L C 0.203 177.149 176.870 0.127 0.000 1.020 125 L CA -0.848 54.049 54.840 0.096 0.000 0.812 125 L CB 1.930 43.996 42.059 0.012 0.000 1.264 125 L HN 0.589 nan 8.230 nan 0.000 0.439 126 T N 2.207 116.823 114.554 0.104 0.000 2.903 126 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 126 T C -1.303 173.233 174.700 -0.274 0.000 1.093 126 T CA -0.515 61.452 62.100 -0.221 0.000 1.002 126 T CB 2.490 71.025 68.868 -0.556 0.000 1.127 126 T HN 0.305 nan 8.240 nan 0.000 0.488 127 L N 1.507 122.353 121.223 -0.629 0.000 2.439 127 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 127 L C -1.589 175.006 176.870 -0.459 0.000 0.972 127 L CA -0.504 53.923 54.840 -0.689 0.000 0.836 127 L CB 1.319 42.509 42.059 -1.448 0.000 1.255 127 L HN 0.704 nan 8.230 nan 0.000 0.404 128 W N 6.237 127.327 121.300 -0.349 0.000 2.315 128 W HA 0.313 4.973 4.660 -0.000 0.000 0.316 128 W C 0.282 176.695 176.519 -0.177 0.000 1.211 128 W CA -0.344 56.859 57.345 -0.236 0.000 1.201 128 W CB 1.825 31.183 29.460 -0.171 0.000 1.184 128 W HN 0.639 nan 8.180 nan 0.000 0.544 129 L N 2.354 123.581 121.223 0.008 0.000 2.526 129 L HA 0.216 4.556 4.340 -0.000 0.000 0.210 129 L C 1.322 178.237 176.870 0.074 0.000 1.048 129 L CA 0.337 55.186 54.840 0.014 0.000 0.852 129 L CB -0.243 41.803 42.059 -0.021 0.000 1.128 129 L HN 0.204 nan 8.230 nan 0.000 0.482 130 R N 0.000 120.572 120.500 0.120 0.000 2.786 130 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 130 R CA 0.000 56.178 56.100 0.131 0.000 0.921 130 R CB 0.000 30.362 30.300 0.103 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535