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 2ret_1_G DATA FIRST_RESID 30 DATA SEQUENCE TVGYLEQKXF AAXVADNQXA XVXLNPKNLK ASNGEEELAG QTWYWKVAPV DATA SEQUENCE ATTQPLLKAF DVSVAATTQA SPIITVRSYV A 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.790 174.700 0.149 0.000 1.109 30 T CA 0.000 62.169 62.100 0.116 0.000 1.349 30 T CB 0.000 68.912 68.868 0.073 0.000 0.612 31 V N 1.928 121.895 119.914 0.089 0.000 2.515 31 V HA 0.221 4.341 4.120 -0.000 0.000 0.250 31 V C 2.528 178.660 176.094 0.064 0.000 1.058 31 V CA 3.024 65.359 62.300 0.059 0.000 1.064 31 V CB -0.858 30.989 31.823 0.040 0.000 0.675 31 V HN 0.661 nan 8.190 nan 0.000 0.461 32 G N -0.975 107.883 108.800 0.098 0.000 2.440 32 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 32 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 32 G C 1.511 176.496 174.900 0.141 0.000 1.154 32 G CA 1.336 46.505 45.100 0.114 0.000 0.767 32 G HN 0.702 nan 8.290 nan 0.000 0.552 33 Y N 1.155 121.477 120.300 0.036 0.000 2.200 33 Y HA 0.061 4.611 4.550 -0.000 0.000 0.290 33 Y C 2.484 178.390 175.900 0.010 0.000 1.137 33 Y CA 1.132 59.255 58.100 0.037 0.000 1.163 33 Y CB -0.343 38.133 38.460 0.026 0.000 0.988 33 Y HN 0.092 nan 8.280 nan 0.000 0.518 34 L N 0.303 121.374 121.223 -0.253 0.000 2.079 34 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 34 L C 2.368 179.021 176.870 -0.362 0.000 1.081 34 L CA 1.933 56.542 54.840 -0.385 0.000 0.752 34 L CB -0.625 41.346 42.059 -0.146 0.000 0.896 34 L HN 0.337 nan 8.230 nan 0.000 0.433 35 E N -0.511 119.538 120.200 -0.252 0.000 2.051 35 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 35 E C 2.327 178.734 176.600 -0.322 0.000 0.991 35 E CA 1.014 57.180 56.400 -0.389 0.000 0.799 35 E CB -0.029 29.628 29.700 -0.071 0.000 0.748 35 E HN 0.444 nan 8.360 nan 0.000 0.449 36 Q N 1.088 120.885 119.800 -0.005 0.000 2.061 36 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 36 Q C 1.180 177.154 176.000 -0.044 0.000 0.984 36 Q CA 1.028 56.963 55.803 0.219 0.000 0.846 36 Q CB -0.307 28.600 28.738 0.282 0.000 0.902 36 Q HN 0.149 nan 8.270 nan 0.000 0.421 40 A N 1.205 123.493 122.820 -0.887 0.000 1.902 40 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 40 A C 1.728 179.057 177.584 -0.425 0.000 1.181 40 A CA 1.431 52.911 52.037 -0.929 0.000 0.623 40 A CB -1.146 17.535 19.000 -0.533 0.000 0.818 40 A HN 0.362 nan 8.150 nan 0.000 0.443 44 A N 0.663 123.406 122.820 -0.128 0.000 1.865 44 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 44 A C 1.688 179.219 177.584 -0.088 0.000 1.191 44 A CA 2.599 54.587 52.037 -0.082 0.000 0.623 44 A CB -0.628 18.336 19.000 -0.059 0.000 0.826 44 A HN 0.597 nan 8.150 nan 0.000 0.444 45 D N 0.122 120.469 120.400 -0.088 0.000 2.123 45 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 45 D C 1.645 177.892 176.300 -0.089 0.000 0.992 45 D CA 1.368 55.325 54.000 -0.072 0.000 0.833 45 D CB -0.431 40.330 40.800 -0.065 0.000 0.954 45 D HN 0.406 nan 8.370 nan 0.000 0.455 46 N N 0.582 119.209 118.700 -0.121 0.000 2.188 46 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 46 N C 1.020 176.399 175.510 -0.218 0.000 1.018 46 N CA 0.701 53.664 53.050 -0.145 0.000 0.858 46 N CB -0.033 38.368 38.487 -0.143 0.000 0.989 46 N HN 0.277 nan 8.380 nan 0.000 0.426 54 N N 0.767 119.427 118.700 -0.066 0.000 2.707 54 N HA 0.297 5.037 4.740 -0.000 0.000 0.249 54 N C -2.294 173.169 175.510 -0.079 0.000 1.299 54 N CA -0.849 52.167 53.050 -0.057 0.000 0.769 54 N CB 1.758 40.217 38.487 -0.047 0.000 1.236 54 N HN 0.016 nan 8.380 nan 0.000 0.524 55 P HA 0.144 nan 4.420 nan 0.000 0.262 55 P C 0.940 178.215 177.300 -0.042 0.000 1.304 55 P CA 0.286 63.333 63.100 -0.087 0.000 0.859 55 P CB 0.445 32.120 31.700 -0.043 0.000 1.310 56 K N 0.668 121.052 120.400 -0.027 0.000 2.076 56 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 56 K C 1.293 177.883 176.600 -0.017 0.000 1.051 56 K CA 1.058 57.339 56.287 -0.011 0.000 0.949 56 K CB -1.255 31.242 32.500 -0.006 0.000 0.726 56 K HN 0.147 nan 8.250 nan 0.000 0.443 57 N N 1.876 120.559 118.700 -0.027 0.000 3.303 57 N HA 0.105 4.845 4.740 -0.000 0.000 0.304 57 N C -0.879 174.602 175.510 -0.048 0.000 1.302 57 N CA -0.225 52.808 53.050 -0.028 0.000 1.213 57 N CB 0.247 38.720 38.487 -0.023 0.000 1.481 57 N HN 0.171 nan 8.380 nan 0.000 0.546 58 L N 2.159 123.351 121.223 -0.052 0.000 2.315 58 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 58 L C 0.417 177.265 176.870 -0.036 0.000 1.089 58 L CA 0.231 55.024 54.840 -0.079 0.000 0.833 58 L CB -0.409 41.610 42.059 -0.067 0.000 1.170 58 L HN 0.351 nan 8.230 nan 0.000 0.442 59 K N 3.876 124.256 120.400 -0.034 0.000 2.482 59 K HA 0.812 5.132 4.320 -0.000 0.000 0.257 59 K C -0.796 175.815 176.600 0.019 0.000 0.969 59 K CA -0.991 55.296 56.287 0.001 0.000 0.842 59 K CB 1.346 33.849 32.500 0.006 0.000 1.359 59 K HN 0.429 nan 8.250 nan 0.000 0.441 60 A N 1.369 124.210 122.820 0.034 0.000 2.522 60 A HA 0.346 4.666 4.320 -0.000 0.000 0.256 60 A C -0.077 177.544 177.584 0.061 0.000 1.086 60 A CA 0.261 52.330 52.037 0.053 0.000 0.763 60 A CB -0.688 18.337 19.000 0.042 0.000 1.024 60 A HN 0.791 nan 8.150 nan 0.000 0.502 61 S N 1.803 117.567 115.700 0.105 0.000 2.685 61 S HA 0.828 5.298 4.470 -0.000 0.000 0.282 61 S C -0.825 173.829 174.600 0.090 0.000 1.159 61 S CA -0.519 57.749 58.200 0.113 0.000 0.833 61 S CB 1.629 64.937 63.200 0.181 0.000 1.151 61 S HN 1.309 nan 8.310 nan 0.000 0.485 62 N N -1.380 117.231 118.700 -0.149 0.000 2.591 62 N HA 0.820 5.560 4.740 -0.000 0.000 0.263 62 N C -0.407 174.451 175.510 -1.087 0.000 1.308 62 N CA -0.650 52.048 53.050 -0.585 0.000 0.837 62 N CB 1.265 39.582 38.487 -0.283 0.000 1.548 62 N HN 1.103 nan 8.380 nan 0.000 0.493 63 G N -0.343 107.389 108.800 -1.780 0.000 2.494 63 G HA2 0.491 4.451 3.960 -0.000 0.000 0.308 63 G HA3 0.491 4.451 3.960 -0.000 0.000 0.308 63 G C -1.970 172.278 174.900 -1.086 0.000 1.263 63 G CA -0.743 43.595 45.100 -1.271 0.000 0.840 63 G HN 0.639 nan 8.290 nan 0.000 0.479 64 E N -0.280 119.648 120.200 -0.453 0.000 2.293 64 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 64 E C -1.328 175.339 176.600 0.111 0.000 0.879 64 E CA -0.591 55.659 56.400 -0.250 0.000 0.756 64 E CB 3.060 32.590 29.700 -0.282 0.000 1.208 64 E HN 0.452 nan 8.360 nan 0.000 0.428 65 E N 2.184 122.492 120.200 0.180 0.000 2.246 65 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 65 E C -1.415 175.288 176.600 0.172 0.000 0.880 65 E CA -0.639 55.899 56.400 0.230 0.000 0.762 65 E CB 1.561 31.435 29.700 0.291 0.000 1.180 65 E HN 0.344 nan 8.360 nan 0.000 0.416 66 E N 3.986 124.244 120.200 0.097 0.000 2.259 66 E HA 0.410 4.760 4.350 -0.000 0.000 0.281 66 E C -1.509 175.164 176.600 0.121 0.000 1.037 66 E CA -0.234 56.210 56.400 0.074 0.000 0.854 66 E CB 0.787 30.494 29.700 0.012 0.000 1.051 66 E HN 0.448 nan 8.360 nan 0.000 0.409 67 L N 3.728 125.068 121.223 0.195 0.000 2.543 67 L HA 0.547 4.887 4.340 -0.000 0.000 0.265 67 L C -0.759 176.122 176.870 0.018 0.000 0.945 67 L CA -0.088 54.819 54.840 0.112 0.000 0.869 67 L CB 1.458 43.586 42.059 0.115 0.000 1.294 67 L HN 0.747 nan 8.230 nan 0.000 0.405 68 A N 3.415 126.114 122.820 -0.200 0.000 2.745 68 A HA 0.055 4.375 4.320 -0.000 0.000 0.296 68 A C 1.386 178.866 177.584 -0.174 0.000 1.500 68 A CA 1.398 53.216 52.037 -0.365 0.000 0.766 68 A CB -2.233 16.111 19.000 -1.092 0.000 1.030 68 A HN 2.484 nan 8.150 nan 0.000 0.489 69 G N -2.268 106.474 108.800 -0.096 0.000 2.162 69 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 69 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 69 G C 0.020 174.864 174.900 -0.095 0.000 0.976 69 G CA 1.371 46.427 45.100 -0.074 0.000 0.655 69 G HN 1.824 nan 8.290 nan 0.000 0.533 70 Q N 0.277 120.003 119.800 -0.124 0.000 2.353 70 Q HA 0.575 4.915 4.340 -0.000 0.000 0.268 70 Q C -0.479 175.284 176.000 -0.395 0.000 1.045 70 Q CA -0.463 55.158 55.803 -0.304 0.000 0.811 70 Q CB 1.296 29.742 28.738 -0.485 0.000 1.305 70 Q HN 0.170 nan 8.270 nan 0.000 0.447 71 T N 3.285 117.598 114.554 -0.400 0.000 2.779 71 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 71 T C -1.044 173.290 174.700 -0.610 0.000 0.938 71 T CA 0.061 61.916 62.100 -0.407 0.000 1.119 71 T CB 0.062 68.713 68.868 -0.362 0.000 0.891 71 T HN 0.341 nan 8.240 nan 0.000 0.526 72 W N 2.242 123.397 121.300 -0.241 0.000 2.520 72 W HA 0.502 5.162 4.660 -0.000 0.000 0.323 72 W C -0.723 175.630 176.519 -0.277 0.000 1.062 72 W CA -1.075 56.201 57.345 -0.116 0.000 1.215 72 W CB 0.831 30.318 29.460 0.046 0.000 1.340 72 W HN 0.594 nan 8.180 nan 0.000 0.516 73 Y N 4.208 124.681 120.300 0.289 0.000 2.417 73 Y HA 0.232 4.782 4.550 -0.000 0.000 0.336 73 Y C 0.256 176.262 175.900 0.176 0.000 0.961 73 Y CA -1.354 56.809 58.100 0.105 0.000 1.215 73 Y CB 0.364 38.837 38.460 0.021 0.000 1.120 73 Y HN 0.377 nan 8.280 nan 0.000 0.499 74 W N 2.716 124.132 121.300 0.193 0.000 2.509 74 W HA 0.797 5.457 4.660 -0.000 0.000 0.351 74 W C -1.391 175.197 176.519 0.115 0.000 1.107 74 W CA -1.266 56.161 57.345 0.136 0.000 1.264 74 W CB 1.329 30.840 29.460 0.085 0.000 1.312 74 W HN 0.339 nan 8.180 nan 0.000 0.608 75 K N 1.736 122.426 120.400 0.484 0.000 2.513 75 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 75 K C -1.785 175.037 176.600 0.369 0.000 0.939 75 K CA -0.647 55.835 56.287 0.325 0.000 0.793 75 K CB 2.756 35.359 32.500 0.172 0.000 1.241 75 K HN 0.388 nan 8.250 nan 0.000 0.431 76 V N 2.484 122.607 119.914 0.348 0.000 2.398 76 V HA 0.707 4.827 4.120 -0.000 0.000 0.286 76 V C -0.623 175.572 176.094 0.168 0.000 1.026 76 V CA -0.717 61.730 62.300 0.245 0.000 0.868 76 V CB 1.362 33.295 31.823 0.184 0.000 0.982 76 V HN 0.857 nan 8.190 nan 0.000 0.443 77 A N 7.078 129.996 122.820 0.164 0.000 2.375 77 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 77 A C -2.856 174.803 177.584 0.125 0.000 1.160 77 A CA -1.749 50.358 52.037 0.118 0.000 0.747 77 A CB 1.261 20.317 19.000 0.094 0.000 1.170 77 A HN 0.620 nan 8.150 nan 0.000 0.458 78 P HA 0.196 nan 4.420 nan 0.000 0.266 78 P C -0.544 176.795 177.300 0.065 0.000 1.193 78 P CA 0.200 63.356 63.100 0.093 0.000 0.770 78 P CB 0.684 32.421 31.700 0.062 0.000 0.836 79 V N 2.217 122.160 119.914 0.048 0.000 2.588 79 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 79 V C 0.276 176.391 176.094 0.034 0.000 1.042 79 V CA -1.044 61.270 62.300 0.023 0.000 0.877 79 V CB 1.588 33.397 31.823 -0.024 0.000 0.996 79 V HN 0.688 nan 8.190 nan 0.000 0.425 80 A N 3.306 126.149 122.820 0.038 0.000 2.498 80 A HA 0.564 4.884 4.320 -0.000 0.000 0.239 80 A C 0.466 178.084 177.584 0.057 0.000 1.068 80 A CA 0.662 52.725 52.037 0.044 0.000 0.766 80 A CB 0.336 19.358 19.000 0.036 0.000 1.003 80 A HN 1.092 nan 8.150 nan 0.000 0.497 81 T N -0.586 114.006 114.554 0.064 0.000 2.893 81 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 81 T C 0.266 175.000 174.700 0.057 0.000 1.027 81 T CA -0.050 62.098 62.100 0.080 0.000 0.988 81 T CB 1.194 70.131 68.868 0.116 0.000 1.043 81 T HN 0.535 nan 8.240 nan 0.000 0.461 82 T N 3.802 118.386 114.554 0.050 0.000 3.473 82 T HA 0.243 4.593 4.350 -0.000 0.000 0.247 82 T C 0.313 175.028 174.700 0.026 0.000 1.010 82 T CA -0.155 61.964 62.100 0.032 0.000 0.940 82 T CB -0.953 67.929 68.868 0.024 0.000 1.068 82 T HN 0.797 nan 8.240 nan 0.000 0.604 83 Q N -0.652 119.167 119.800 0.032 0.000 2.702 83 Q HA 0.367 4.707 4.340 -0.000 0.000 0.289 83 Q C -2.864 173.156 176.000 0.033 0.000 0.923 83 Q CA -1.600 54.219 55.803 0.026 0.000 0.787 83 Q CB 0.944 29.694 28.738 0.020 0.000 1.476 83 Q HN -0.108 nan 8.270 nan 0.000 0.402 84 P HA 0.136 nan 4.420 nan 0.000 0.245 84 P C 0.948 178.268 177.300 0.034 0.000 1.203 84 P CA 0.384 63.502 63.100 0.029 0.000 0.792 84 P CB 0.465 32.178 31.700 0.021 0.000 0.997 85 L N -1.283 119.960 121.223 0.032 0.000 2.095 85 L HA 0.107 4.447 4.340 -0.000 0.000 0.204 85 L C 1.329 178.230 176.870 0.051 0.000 1.080 85 L CA 0.765 55.625 54.840 0.032 0.000 0.759 85 L CB -0.675 41.395 42.059 0.019 0.000 0.914 85 L HN -0.126 nan 8.230 nan 0.000 0.439 86 L N 0.299 121.564 121.223 0.069 0.000 2.334 86 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 86 L C -0.392 176.560 176.870 0.136 0.000 1.013 86 L CA -0.587 54.322 54.840 0.116 0.000 0.816 86 L CB 1.824 43.968 42.059 0.142 0.000 1.278 86 L HN 0.012 nan 8.230 nan 0.000 0.431 87 K N 1.672 122.160 120.400 0.147 0.000 2.156 87 K HA 0.796 5.116 4.320 -0.000 0.000 0.254 87 K C -0.729 175.946 176.600 0.124 0.000 0.950 87 K CA -0.622 55.744 56.287 0.133 0.000 0.849 87 K CB 2.385 34.955 32.500 0.115 0.000 1.100 87 K HN 0.668 nan 8.250 nan 0.000 0.434 88 A N 2.320 125.159 122.820 0.032 0.000 2.356 88 A HA 0.841 5.160 4.320 -0.000 0.000 0.323 88 A C -1.081 176.492 177.584 -0.019 0.000 1.119 88 A CA -0.730 51.166 52.037 -0.235 0.000 0.790 88 A CB 0.512 19.255 19.000 -0.427 0.000 1.273 88 A HN 0.673 nan 8.150 nan 0.000 0.452 89 F N -0.624 119.183 119.950 -0.237 0.000 2.613 89 F HA 0.704 5.231 4.527 0.000 0.000 0.310 89 F C -1.212 174.503 175.800 -0.141 0.000 1.085 89 F CA -1.248 56.671 58.000 -0.135 0.000 0.945 89 F CB 1.318 40.270 39.000 -0.079 0.000 1.298 89 F HN 0.343 nan 8.300 nan 0.000 0.455 90 D N 1.930 122.361 120.400 0.051 0.000 2.168 90 D HA 0.513 5.153 4.640 -0.000 0.000 0.246 90 D C -0.836 175.568 176.300 0.173 0.000 1.050 90 D CA -0.239 53.768 54.000 0.012 0.000 0.857 90 D CB 2.679 43.490 40.800 0.018 0.000 1.169 90 D HN 0.434 nan 8.370 nan 0.000 0.453 91 V N 1.962 121.955 119.914 0.132 0.000 2.384 91 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 91 V C 0.100 176.266 176.094 0.120 0.000 1.020 91 V CA -0.531 61.870 62.300 0.168 0.000 0.850 91 V CB 1.398 33.310 31.823 0.149 0.000 0.987 91 V HN 0.658 nan 8.190 nan 0.000 0.436 92 S N 4.198 119.997 115.700 0.165 0.000 2.526 92 S HA 0.884 5.354 4.470 -0.000 0.000 0.293 92 S C -1.067 173.658 174.600 0.208 0.000 1.092 92 S CA -0.754 57.534 58.200 0.147 0.000 0.980 92 S CB 2.121 65.394 63.200 0.122 0.000 1.048 92 S HN 0.390 nan 8.310 nan 0.000 0.483 93 V N 1.421 121.448 119.914 0.188 0.000 2.525 93 V HA 0.873 4.993 4.120 -0.000 0.000 0.299 93 V C 0.049 176.319 176.094 0.293 0.000 1.034 93 V CA -0.317 62.137 62.300 0.256 0.000 0.863 93 V CB 1.115 33.029 31.823 0.152 0.000 0.999 93 V HN 1.327 nan 8.190 nan 0.000 0.423 94 A N 3.172 126.220 122.820 0.379 0.000 2.479 94 A HA 0.921 5.241 4.320 -0.000 0.000 0.296 94 A C 0.868 178.714 177.584 0.437 0.000 1.121 94 A CA 0.036 52.282 52.037 0.348 0.000 0.743 94 A CB 1.783 20.911 19.000 0.214 0.000 1.323 94 A HN 1.249 nan 8.150 nan 0.000 0.415 95 A N -0.295 122.699 122.820 0.291 0.000 2.066 95 A HA 0.392 4.712 4.320 -0.000 0.000 0.218 95 A C 1.235 178.908 177.584 0.149 0.000 1.157 95 A CA 2.125 54.258 52.037 0.161 0.000 0.670 95 A CB -0.583 18.458 19.000 0.068 0.000 0.804 95 A HN 1.867 nan 8.150 nan 0.000 0.453 96 T N -6.005 108.550 114.554 0.001 0.000 2.696 96 T HA 0.381 4.731 4.350 -0.000 0.000 0.291 96 T C 0.850 175.234 174.700 -0.527 0.000 1.095 96 T CA 0.408 62.242 62.100 -0.443 0.000 1.026 96 T CB 0.772 69.477 68.868 -0.272 0.000 1.390 96 T HN 0.272 nan 8.240 nan 0.000 0.513 97 T N -1.461 112.692 114.554 -0.668 0.000 3.023 97 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 97 T C 1.582 176.183 174.700 -0.166 0.000 1.093 97 T CA 0.919 62.803 62.100 -0.361 0.000 1.129 97 T CB -0.363 68.313 68.868 -0.320 0.000 0.899 97 T HN 0.647 nan 8.240 nan 0.000 0.491 98 Q N 1.142 120.850 119.800 -0.152 0.000 2.259 98 Q HA 0.486 4.826 4.340 -0.000 0.000 0.201 98 Q C 1.425 177.401 176.000 -0.039 0.000 0.938 98 Q CA 0.343 56.098 55.803 -0.080 0.000 0.872 98 Q CB -0.109 28.583 28.738 -0.077 0.000 0.971 98 Q HN 0.630 nan 8.270 nan 0.000 0.494 99 A N 1.296 124.095 122.820 -0.035 0.000 2.583 99 A HA 0.098 4.418 4.320 -0.000 0.000 0.231 99 A C 0.165 177.771 177.584 0.038 0.000 1.065 99 A CA -0.080 51.963 52.037 0.010 0.000 0.760 99 A CB 0.180 19.199 19.000 0.032 0.000 1.001 99 A HN 0.217 nan 8.150 nan 0.000 0.509 100 S N 2.613 118.341 115.700 0.048 0.000 2.572 100 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 100 S C -2.080 172.575 174.600 0.092 0.000 1.341 100 S CA -0.556 57.681 58.200 0.061 0.000 1.043 100 S CB 0.057 63.290 63.200 0.054 0.000 0.887 100 S HN 0.692 nan 8.310 nan 0.000 0.516 101 P HA 0.166 nan 4.420 nan 0.000 0.271 101 P C 0.599 177.975 177.300 0.127 0.000 1.216 101 P CA -0.383 62.792 63.100 0.125 0.000 0.776 101 P CB 0.404 32.168 31.700 0.107 0.000 0.881 102 I N 1.545 122.210 120.570 0.158 0.000 2.353 102 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 102 I C 1.328 177.494 176.117 0.083 0.000 1.119 102 I CA 1.201 62.587 61.300 0.143 0.000 1.417 102 I CB -0.666 37.447 38.000 0.188 0.000 1.078 102 I HN 0.320 nan 8.210 nan 0.000 0.421 103 I N -0.723 119.886 120.570 0.066 0.000 2.656 103 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 103 I C -0.942 175.200 176.117 0.042 0.000 1.144 103 I CA -0.032 61.285 61.300 0.029 0.000 1.038 103 I CB 2.167 40.153 38.000 -0.023 0.000 1.244 103 I HN -0.212 nan 8.210 nan 0.000 0.420 104 T N 6.262 120.833 114.554 0.028 0.000 2.840 104 T HA 0.663 5.013 4.350 -0.000 0.000 0.287 104 T C -1.138 173.558 174.700 -0.006 0.000 0.991 104 T CA -0.420 61.695 62.100 0.025 0.000 0.964 104 T CB 1.417 70.303 68.868 0.030 0.000 0.954 104 T HN 0.317 nan 8.240 nan 0.000 0.438 105 V N 3.645 123.546 119.914 -0.022 0.000 2.555 105 V HA 0.599 4.719 4.120 -0.000 0.000 0.302 105 V C 0.046 176.058 176.094 -0.136 0.000 1.038 105 V CA -1.022 61.239 62.300 -0.065 0.000 0.887 105 V CB 2.018 33.803 31.823 -0.064 0.000 0.991 105 V HN 0.703 nan 8.190 nan 0.000 0.434 106 R N 2.316 122.706 120.500 -0.182 0.000 2.460 106 R HA 0.750 5.090 4.340 -0.000 0.000 0.303 106 R C -0.714 175.308 176.300 -0.463 0.000 0.968 106 R CA -0.067 55.827 56.100 -0.343 0.000 0.889 106 R CB 1.612 31.766 30.300 -0.244 0.000 1.123 106 R HN 0.811 nan 8.270 nan 0.000 0.455 107 S N 2.014 117.185 115.700 -0.882 0.000 2.569 107 S HA 0.519 4.989 4.470 -0.000 0.000 0.280 107 S C -1.758 172.249 174.600 -0.988 0.000 1.111 107 S CA -0.565 57.145 58.200 -0.817 0.000 0.887 107 S CB 1.181 63.794 63.200 -0.980 0.000 1.095 107 S HN 0.477 nan 8.310 nan 0.000 0.476 108 Y N 0.274 120.435 120.300 -0.231 0.000 2.446 108 Y HA 0.680 5.230 4.550 -0.000 0.000 0.345 108 Y C -0.290 175.625 175.900 0.025 0.000 0.984 108 Y CA -1.005 57.051 58.100 -0.073 0.000 1.058 108 Y CB 1.458 39.889 38.460 -0.049 0.000 1.220 108 Y HN 0.331 nan 8.280 nan 0.000 0.455 109 V N 1.627 121.671 119.914 0.218 0.000 2.769 109 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 109 V C 0.231 176.406 176.094 0.135 0.000 1.061 109 V CA -1.298 61.108 62.300 0.178 0.000 0.931 109 V CB 1.391 33.331 31.823 0.195 0.000 1.010 109 V HN 0.976 nan 8.190 nan 0.000 0.433 110 A N 0.000 122.877 122.820 0.095 0.000 0.000 110 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 110 A CA 0.000 52.078 52.037 0.068 0.000 0.000 110 A CB 0.000 19.028 19.000 0.047 0.000 0.000 110 A HN 0.000 nan 8.150 nan 0.000 0.000