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_A DATA FIRST_RESID 30 DATA SEQUENCE TVGYLEQKXF AAXVADNQXA XVXLNPKNLK ASNGEEELAG QTWYWKVAPV DATA SEQUENCE ATTQPLLKAF DVSVAATTQA SPIITVRSYV ASEN 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 0.000 174.789 174.700 0.148 0.000 1.109 30 T CA 0.000 62.174 62.100 0.124 0.000 1.349 30 T CB 0.000 68.918 68.868 0.082 0.000 0.612 31 V N 2.088 122.053 119.914 0.085 0.000 2.407 31 V HA 0.209 4.329 4.120 -0.000 0.000 0.248 31 V C 2.462 178.590 176.094 0.056 0.000 1.055 31 V CA 3.160 65.492 62.300 0.052 0.000 1.049 31 V CB -1.048 30.795 31.823 0.034 0.000 0.662 31 V HN 0.654 nan 8.190 nan 0.000 0.455 32 G N -1.013 107.842 108.800 0.092 0.000 2.440 32 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 32 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 32 G C 1.536 176.517 174.900 0.136 0.000 1.154 32 G CA 1.345 46.511 45.100 0.110 0.000 0.767 32 G HN 0.749 nan 8.290 nan 0.000 0.552 33 Y N 1.079 121.400 120.300 0.035 0.000 2.200 33 Y HA 0.076 4.626 4.550 -0.000 0.000 0.290 33 Y C 2.449 178.353 175.900 0.007 0.000 1.137 33 Y CA 1.147 59.268 58.100 0.035 0.000 1.163 33 Y CB -0.320 38.154 38.460 0.025 0.000 0.988 33 Y HN 0.108 nan 8.280 nan 0.000 0.518 34 L N 0.317 121.349 121.223 -0.318 0.000 2.046 34 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 34 L C 2.422 179.064 176.870 -0.381 0.000 1.077 34 L CA 1.798 56.384 54.840 -0.424 0.000 0.747 34 L CB -0.571 41.369 42.059 -0.197 0.000 0.896 34 L HN 0.280 nan 8.230 nan 0.000 0.432 35 E N -0.473 119.569 120.200 -0.264 0.000 2.033 35 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 35 E C 2.297 178.715 176.600 -0.304 0.000 1.011 35 E CA 1.279 57.453 56.400 -0.378 0.000 0.815 35 E CB -0.097 29.587 29.700 -0.027 0.000 0.755 35 E HN 0.415 nan 8.360 nan 0.000 0.451 36 Q N 1.073 120.880 119.800 0.012 0.000 2.077 36 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 36 Q C 1.189 177.175 176.000 -0.023 0.000 0.989 36 Q CA 1.160 57.100 55.803 0.228 0.000 0.853 36 Q CB -0.375 28.522 28.738 0.265 0.000 0.907 36 Q HN 0.150 nan 8.270 nan 0.000 0.418 40 A N 1.190 123.521 122.820 -0.814 0.000 1.933 40 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 40 A C 1.698 179.054 177.584 -0.381 0.000 1.175 40 A CA 1.412 52.943 52.037 -0.844 0.000 0.628 40 A CB -1.162 17.531 19.000 -0.511 0.000 0.814 40 A HN 0.377 nan 8.150 nan 0.000 0.444 44 A N 0.501 123.249 122.820 -0.120 0.000 1.883 44 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 44 A C 1.676 179.209 177.584 -0.084 0.000 1.186 44 A CA 2.566 54.558 52.037 -0.075 0.000 0.624 44 A CB -0.556 18.411 19.000 -0.055 0.000 0.822 44 A HN 0.581 nan 8.150 nan 0.000 0.444 45 D N 0.097 120.444 120.400 -0.087 0.000 2.117 45 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 45 D C 1.666 177.912 176.300 -0.090 0.000 0.987 45 D CA 1.263 55.219 54.000 -0.073 0.000 0.829 45 D CB -0.378 40.383 40.800 -0.064 0.000 0.961 45 D HN 0.388 nan 8.370 nan 0.000 0.460 46 N N 0.622 119.250 118.700 -0.120 0.000 2.188 46 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 46 N C 0.993 176.372 175.510 -0.218 0.000 1.018 46 N CA 0.682 53.645 53.050 -0.145 0.000 0.858 46 N CB -0.061 38.340 38.487 -0.143 0.000 0.989 46 N HN 0.283 nan 8.380 nan 0.000 0.426 54 N N 0.548 119.206 118.700 -0.070 0.000 2.722 54 N HA 0.268 5.008 4.740 -0.000 0.000 0.242 54 N C -2.329 173.128 175.510 -0.088 0.000 1.398 54 N CA -0.708 52.305 53.050 -0.063 0.000 0.755 54 N CB 1.729 40.184 38.487 -0.054 0.000 1.268 54 N HN -0.014 nan 8.380 nan 0.000 0.522 55 P HA 0.096 nan 4.420 nan 0.000 0.261 55 P C 1.052 178.319 177.300 -0.053 0.000 1.268 55 P CA 0.232 63.273 63.100 -0.099 0.000 0.833 55 P CB 0.856 32.528 31.700 -0.047 0.000 1.231 56 K N 0.752 121.133 120.400 -0.033 0.000 2.155 56 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 56 K C 0.498 177.083 176.600 -0.025 0.000 1.052 56 K CA 0.825 57.102 56.287 -0.017 0.000 0.948 56 K CB -0.209 32.285 32.500 -0.010 0.000 0.728 56 K HN -0.023 nan 8.250 nan 0.000 0.448 57 N N 1.428 120.104 118.700 -0.040 0.000 2.597 57 N HA 0.037 4.777 4.740 -0.000 0.000 0.269 57 N C -1.250 174.222 175.510 -0.062 0.000 1.204 57 N CA -0.122 52.904 53.050 -0.040 0.000 0.947 57 N CB 0.254 38.720 38.487 -0.035 0.000 1.258 57 N HN 0.031 nan 8.380 nan 0.000 0.508 58 L N 2.005 123.186 121.223 -0.071 0.000 2.369 58 L HA 0.262 4.602 4.340 -0.000 0.000 0.279 58 L C 0.224 177.067 176.870 -0.045 0.000 1.108 58 L CA 0.303 55.081 54.840 -0.103 0.000 0.852 58 L CB -0.668 41.336 42.059 -0.093 0.000 1.169 58 L HN 0.348 nan 8.230 nan 0.000 0.452 59 K N 3.908 124.285 120.400 -0.038 0.000 2.533 59 K HA 0.788 5.108 4.320 -0.000 0.000 0.272 59 K C -1.012 175.603 176.600 0.025 0.000 0.985 59 K CA -0.959 55.329 56.287 0.002 0.000 0.876 59 K CB 1.111 33.614 32.500 0.005 0.000 1.452 59 K HN 0.411 nan 8.250 nan 0.000 0.439 60 A N 1.271 124.115 122.820 0.039 0.000 2.524 60 A HA 0.382 4.702 4.320 -0.000 0.000 0.250 60 A C -0.094 177.529 177.584 0.065 0.000 1.078 60 A CA 0.418 52.489 52.037 0.057 0.000 0.761 60 A CB -0.652 18.374 19.000 0.043 0.000 1.012 60 A HN 0.805 nan 8.150 nan 0.000 0.500 61 S N 1.651 117.416 115.700 0.108 0.000 2.638 61 S HA 0.811 5.281 4.470 -0.000 0.000 0.274 61 S C -0.871 173.771 174.600 0.071 0.000 1.157 61 S CA -0.516 57.755 58.200 0.118 0.000 0.826 61 S CB 1.603 64.935 63.200 0.219 0.000 1.139 61 S HN 1.473 nan 8.310 nan 0.000 0.474 62 N N -1.317 117.254 118.700 -0.215 0.000 2.710 62 N HA 0.800 5.540 4.740 -0.000 0.000 0.257 62 N C -0.407 174.359 175.510 -1.240 0.000 1.327 62 N CA -0.535 52.069 53.050 -0.744 0.000 0.861 62 N CB 1.168 39.446 38.487 -0.349 0.000 1.532 62 N HN 1.131 nan 8.380 nan 0.000 0.499 63 G N -0.216 107.435 108.800 -1.914 0.000 2.500 63 G HA2 0.483 4.443 3.960 -0.000 0.000 0.299 63 G HA3 0.483 4.443 3.960 -0.000 0.000 0.299 63 G C -1.950 172.360 174.900 -0.984 0.000 1.242 63 G CA -0.730 43.661 45.100 -1.182 0.000 0.859 63 G HN 0.655 nan 8.290 nan 0.000 0.481 64 E N -0.303 119.681 120.200 -0.360 0.000 2.293 64 E HA 0.533 4.883 4.350 -0.000 0.000 0.270 64 E C -1.312 175.382 176.600 0.157 0.000 0.879 64 E CA -0.605 55.675 56.400 -0.199 0.000 0.756 64 E CB 3.042 32.565 29.700 -0.295 0.000 1.208 64 E HN 0.472 nan 8.360 nan 0.000 0.428 65 E N 2.026 122.342 120.200 0.192 0.000 2.275 65 E HA 0.206 4.556 4.350 -0.000 0.000 0.270 65 E C -1.485 175.223 176.600 0.180 0.000 0.882 65 E CA -0.662 55.866 56.400 0.213 0.000 0.758 65 E CB 1.655 31.512 29.700 0.261 0.000 1.195 65 E HN 0.341 nan 8.360 nan 0.000 0.419 66 E N 4.020 124.284 120.200 0.106 0.000 2.229 66 E HA 0.471 4.821 4.350 -0.000 0.000 0.283 66 E C -1.595 175.082 176.600 0.129 0.000 1.030 66 E CA -0.332 56.120 56.400 0.086 0.000 0.836 66 E CB 0.891 30.601 29.700 0.016 0.000 1.068 66 E HN 0.469 nan 8.360 nan 0.000 0.401 67 L N 3.698 125.044 121.223 0.204 0.000 2.565 67 L HA 0.543 4.883 4.340 -0.000 0.000 0.261 67 L C -0.689 176.205 176.870 0.040 0.000 0.932 67 L CA 0.020 54.928 54.840 0.112 0.000 0.878 67 L CB 1.531 43.650 42.059 0.101 0.000 1.333 67 L HN 0.759 nan 8.230 nan 0.000 0.409 68 A N 3.303 126.002 122.820 -0.201 0.000 2.783 68 A HA 0.056 4.376 4.320 -0.000 0.000 0.292 68 A C 1.420 178.911 177.584 -0.155 0.000 1.495 68 A CA 1.533 53.361 52.037 -0.347 0.000 0.787 68 A CB -2.229 16.158 19.000 -1.022 0.000 1.017 68 A HN 2.502 nan 8.150 nan 0.000 0.516 69 G N -2.455 106.295 108.800 -0.084 0.000 2.176 69 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 69 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 69 G C 0.030 174.876 174.900 -0.089 0.000 0.979 69 G CA 1.277 46.337 45.100 -0.067 0.000 0.641 69 G HN 1.807 nan 8.290 nan 0.000 0.530 70 Q N 0.620 120.350 119.800 -0.116 0.000 2.337 70 Q HA 0.607 4.947 4.340 -0.000 0.000 0.266 70 Q C -0.515 175.257 176.000 -0.381 0.000 1.023 70 Q CA -0.405 55.218 55.803 -0.300 0.000 0.829 70 Q CB 1.254 29.706 28.738 -0.477 0.000 1.306 70 Q HN 0.166 nan 8.270 nan 0.000 0.449 71 T N 3.440 117.763 114.554 -0.385 0.000 2.761 71 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 71 T C -1.088 173.295 174.700 -0.528 0.000 0.934 71 T CA -0.011 61.873 62.100 -0.360 0.000 1.091 71 T CB 0.055 68.743 68.868 -0.300 0.000 0.896 71 T HN 0.357 nan 8.240 nan 0.000 0.515 72 W N 2.154 123.350 121.300 -0.173 0.000 2.551 72 W HA 0.528 5.188 4.660 -0.000 0.000 0.330 72 W C -0.760 175.628 176.519 -0.219 0.000 1.063 72 W CA -1.112 56.196 57.345 -0.061 0.000 1.222 72 W CB 0.863 30.364 29.460 0.068 0.000 1.349 72 W HN 0.589 nan 8.180 nan 0.000 0.536 73 Y N 3.998 124.475 120.300 0.294 0.000 2.369 73 Y HA 0.254 4.804 4.550 -0.000 0.000 0.337 73 Y C 0.227 176.221 175.900 0.157 0.000 0.961 73 Y CA -1.361 56.799 58.100 0.100 0.000 1.186 73 Y CB 0.497 38.967 38.460 0.017 0.000 1.139 73 Y HN 0.383 nan 8.280 nan 0.000 0.494 74 W N 2.497 123.913 121.300 0.193 0.000 2.509 74 W HA 0.805 5.465 4.660 -0.000 0.000 0.351 74 W C -1.514 175.076 176.519 0.119 0.000 1.107 74 W CA -1.284 56.144 57.345 0.138 0.000 1.264 74 W CB 1.153 30.664 29.460 0.086 0.000 1.312 74 W HN 0.350 nan 8.180 nan 0.000 0.608 75 K N 1.686 122.355 120.400 0.448 0.000 2.513 75 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 75 K C -1.418 175.421 176.600 0.399 0.000 0.939 75 K CA -0.812 55.661 56.287 0.310 0.000 0.793 75 K CB 2.997 35.587 32.500 0.151 0.000 1.241 75 K HN 0.291 nan 8.250 nan 0.000 0.431 76 V N 2.120 122.277 119.914 0.405 0.000 2.394 76 V HA 0.655 4.775 4.120 -0.000 0.000 0.282 76 V C -0.511 175.698 176.094 0.191 0.000 1.031 76 V CA -0.680 61.791 62.300 0.285 0.000 0.881 76 V CB 1.326 33.289 31.823 0.232 0.000 0.982 76 V HN 0.865 nan 8.190 nan 0.000 0.451 77 A N 7.193 130.121 122.820 0.179 0.000 2.375 77 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 77 A C -2.883 174.785 177.584 0.140 0.000 1.160 77 A CA -1.763 50.350 52.037 0.127 0.000 0.747 77 A CB 1.347 20.405 19.000 0.097 0.000 1.170 77 A HN 0.618 nan 8.150 nan 0.000 0.458 78 P HA 0.220 nan 4.420 nan 0.000 0.267 78 P C -0.529 176.817 177.300 0.077 0.000 1.200 78 P CA 0.123 63.290 63.100 0.112 0.000 0.772 78 P CB 0.769 32.514 31.700 0.075 0.000 0.855 79 V N 2.544 122.497 119.914 0.064 0.000 2.448 79 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 79 V C 0.381 176.504 176.094 0.049 0.000 1.025 79 V CA -1.038 61.284 62.300 0.037 0.000 0.859 79 V CB 1.324 33.143 31.823 -0.008 0.000 0.988 79 V HN 0.677 nan 8.190 nan 0.000 0.431 80 A N 3.999 126.846 122.820 0.046 0.000 2.540 80 A HA 0.541 4.861 4.320 -0.000 0.000 0.239 80 A C 0.636 178.254 177.584 0.058 0.000 1.061 80 A CA 0.607 52.673 52.037 0.048 0.000 0.758 80 A CB 0.062 19.084 19.000 0.038 0.000 0.991 80 A HN 1.085 nan 8.150 nan 0.000 0.502 81 T N -1.317 113.274 114.554 0.063 0.000 2.924 81 T HA 0.616 4.966 4.350 -0.000 0.000 0.291 81 T C 0.082 174.812 174.700 0.051 0.000 1.045 81 T CA -0.231 61.913 62.100 0.072 0.000 1.015 81 T CB 1.597 70.524 68.868 0.099 0.000 1.103 81 T HN 0.384 nan 8.240 nan 0.000 0.496 82 T N 1.943 116.523 114.554 0.044 0.000 3.258 82 T HA 0.332 4.682 4.350 -0.000 0.000 0.259 82 T C -0.025 174.689 174.700 0.024 0.000 0.963 82 T CA -0.455 61.663 62.100 0.030 0.000 0.919 82 T CB -0.687 68.195 68.868 0.024 0.000 1.110 82 T HN 0.814 nan 8.240 nan 0.000 0.550 83 Q N -0.084 119.734 119.800 0.030 0.000 2.575 83 Q HA 0.472 4.812 4.340 -0.000 0.000 0.290 83 Q C -2.843 173.175 176.000 0.030 0.000 0.963 83 Q CA -1.638 54.179 55.803 0.023 0.000 0.783 83 Q CB 1.306 30.052 28.738 0.014 0.000 1.467 83 Q HN -0.129 nan 8.270 nan 0.000 0.402 84 P HA 0.207 nan 4.420 nan 0.000 0.267 84 P C 0.660 177.978 177.300 0.030 0.000 1.289 84 P CA 0.143 63.259 63.100 0.027 0.000 0.866 84 P CB 0.575 32.287 31.700 0.020 0.000 1.309 85 L N -1.151 120.088 121.223 0.027 0.000 2.168 85 L HA 0.183 4.523 4.340 -0.000 0.000 0.203 85 L C 1.118 178.015 176.870 0.045 0.000 1.078 85 L CA 0.711 55.566 54.840 0.026 0.000 0.780 85 L CB -0.310 41.755 42.059 0.010 0.000 0.939 85 L HN -0.119 nan 8.230 nan 0.000 0.451 86 L N 0.221 121.481 121.223 0.062 0.000 2.346 86 L HA 0.406 4.746 4.340 -0.000 0.000 0.276 86 L C -0.532 176.432 176.870 0.157 0.000 1.006 86 L CA -0.570 54.339 54.840 0.115 0.000 0.817 86 L CB 2.077 44.206 42.059 0.117 0.000 1.272 86 L HN -0.031 nan 8.230 nan 0.000 0.421 87 K N 1.825 122.326 120.400 0.170 0.000 2.098 87 K HA 0.819 5.139 4.320 -0.000 0.000 0.258 87 K C -0.618 176.093 176.600 0.185 0.000 0.973 87 K CA -0.568 55.817 56.287 0.163 0.000 0.898 87 K CB 2.131 34.711 32.500 0.132 0.000 1.057 87 K HN 0.663 nan 8.250 nan 0.000 0.447 88 A N 2.168 125.048 122.820 0.099 0.000 2.413 88 A HA 0.821 5.141 4.320 -0.000 0.000 0.307 88 A C -1.238 176.359 177.584 0.022 0.000 1.087 88 A CA -0.753 51.188 52.037 -0.159 0.000 0.750 88 A CB 0.626 19.433 19.000 -0.321 0.000 1.296 88 A HN 0.663 nan 8.150 nan 0.000 0.423 89 F N -0.684 119.139 119.950 -0.212 0.000 2.645 89 F HA 0.767 5.294 4.527 -0.000 0.000 0.310 89 F C -1.277 174.445 175.800 -0.131 0.000 1.102 89 F CA -1.242 56.687 58.000 -0.119 0.000 0.952 89 F CB 1.298 40.258 39.000 -0.067 0.000 1.326 89 F HN 0.332 nan 8.300 nan 0.000 0.456 90 D N 1.590 122.023 120.400 0.056 0.000 2.256 90 D HA 0.549 5.189 4.640 -0.000 0.000 0.246 90 D C -0.987 175.407 176.300 0.156 0.000 1.042 90 D CA -0.256 53.744 54.000 -0.000 0.000 0.841 90 D CB 2.699 43.507 40.800 0.012 0.000 1.223 90 D HN 0.455 nan 8.370 nan 0.000 0.470 91 V N 2.041 122.022 119.914 0.110 0.000 2.384 91 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 91 V C 0.071 176.234 176.094 0.115 0.000 1.020 91 V CA -0.599 61.798 62.300 0.161 0.000 0.850 91 V CB 1.341 33.244 31.823 0.134 0.000 0.987 91 V HN 0.638 nan 8.190 nan 0.000 0.436 92 S N 4.165 119.962 115.700 0.162 0.000 2.513 92 S HA 0.892 5.362 4.470 -0.000 0.000 0.299 92 S C -0.959 173.764 174.600 0.205 0.000 1.087 92 S CA -0.770 57.516 58.200 0.143 0.000 1.012 92 S CB 2.127 65.399 63.200 0.121 0.000 1.044 92 S HN 0.388 nan 8.310 nan 0.000 0.485 93 V N 1.245 121.270 119.914 0.184 0.000 2.638 93 V HA 0.899 5.019 4.120 -0.000 0.000 0.306 93 V C 0.012 176.272 176.094 0.277 0.000 1.052 93 V CA -0.406 62.044 62.300 0.250 0.000 0.885 93 V CB 1.239 33.160 31.823 0.162 0.000 0.999 93 V HN 1.328 nan 8.190 nan 0.000 0.424 94 A N 2.945 125.987 122.820 0.369 0.000 2.527 94 A HA 0.909 5.229 4.320 -0.000 0.000 0.293 94 A C 0.664 178.514 177.584 0.444 0.000 1.117 94 A CA 0.042 52.281 52.037 0.337 0.000 0.723 94 A CB 1.852 20.974 19.000 0.202 0.000 1.313 94 A HN 1.275 nan 8.150 nan 0.000 0.411 95 A N -0.173 122.824 122.820 0.295 0.000 2.123 95 A HA 0.443 4.763 4.320 -0.000 0.000 0.214 95 A C 1.156 178.809 177.584 0.116 0.000 1.152 95 A CA 1.897 54.032 52.037 0.163 0.000 0.728 95 A CB -0.467 18.575 19.000 0.069 0.000 0.814 95 A HN 1.910 nan 8.150 nan 0.000 0.464 96 T N -5.827 108.709 114.554 -0.030 0.000 2.812 96 T HA 0.370 4.720 4.350 -0.000 0.000 0.294 96 T C 0.886 175.221 174.700 -0.608 0.000 1.159 96 T CA 0.408 62.237 62.100 -0.450 0.000 1.008 96 T CB 0.809 69.514 68.868 -0.272 0.000 1.289 96 T HN 0.284 nan 8.240 nan 0.000 0.514 97 T N -1.111 112.950 114.554 -0.822 0.000 2.962 97 T HA -0.046 4.303 4.350 -0.000 0.000 0.270 97 T C 1.492 176.062 174.700 -0.216 0.000 1.088 97 T CA 1.186 62.998 62.100 -0.480 0.000 1.127 97 T CB -0.417 68.220 68.868 -0.385 0.000 0.883 97 T HN 0.694 nan 8.240 nan 0.000 0.493 98 Q N 0.641 120.330 119.800 -0.184 0.000 2.392 98 Q HA 0.512 4.852 4.340 -0.000 0.000 0.219 98 Q C 1.121 177.087 176.000 -0.057 0.000 0.895 98 Q CA 0.099 55.843 55.803 -0.098 0.000 0.929 98 Q CB 0.274 28.961 28.738 -0.086 0.000 1.077 98 Q HN 0.631 nan 8.270 nan 0.000 0.532 99 A N 1.109 123.895 122.820 -0.057 0.000 2.386 99 A HA 0.318 4.638 4.320 -0.000 0.000 0.248 99 A C 0.128 177.727 177.584 0.026 0.000 1.082 99 A CA -0.370 51.663 52.037 -0.008 0.000 0.789 99 A CB 0.474 19.479 19.000 0.009 0.000 1.025 99 A HN 0.144 nan 8.150 nan 0.000 0.490 100 S N 2.801 118.523 115.700 0.038 0.000 2.560 100 S HA 0.327 4.797 4.470 -0.000 0.000 0.284 100 S C -2.016 172.634 174.600 0.084 0.000 1.327 100 S CA -0.510 57.722 58.200 0.053 0.000 1.055 100 S CB -0.017 63.211 63.200 0.047 0.000 0.868 100 S HN 0.689 nan 8.310 nan 0.000 0.506 101 P HA 0.180 nan 4.420 nan 0.000 0.272 101 P C 0.557 177.931 177.300 0.124 0.000 1.223 101 P CA -0.450 62.723 63.100 0.122 0.000 0.784 101 P CB 0.473 32.237 31.700 0.108 0.000 0.923 102 I N 1.186 121.849 120.570 0.155 0.000 2.333 102 I HA 0.012 4.182 4.170 -0.000 0.000 0.246 102 I C 1.379 177.548 176.117 0.087 0.000 1.106 102 I CA 1.023 62.409 61.300 0.143 0.000 1.411 102 I CB -0.699 37.415 38.000 0.189 0.000 1.082 102 I HN 0.324 nan 8.210 nan 0.000 0.420 103 I N -0.792 119.818 120.570 0.068 0.000 2.619 103 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 103 I C -0.813 175.329 176.117 0.041 0.000 1.100 103 I CA 0.044 61.363 61.300 0.031 0.000 1.043 103 I CB 2.154 40.144 38.000 -0.018 0.000 1.239 103 I HN -0.189 nan 8.210 nan 0.000 0.420 104 T N 5.999 120.568 114.554 0.026 0.000 2.848 104 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 104 T C -1.323 173.369 174.700 -0.012 0.000 0.995 104 T CA -0.459 61.653 62.100 0.020 0.000 0.970 104 T CB 1.629 70.512 68.868 0.025 0.000 0.976 104 T HN 0.316 nan 8.240 nan 0.000 0.441 105 V N 3.230 123.124 119.914 -0.034 0.000 2.638 105 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 105 V C -0.092 175.906 176.094 -0.159 0.000 1.052 105 V CA -1.056 61.196 62.300 -0.080 0.000 0.885 105 V CB 2.004 33.781 31.823 -0.077 0.000 0.999 105 V HN 0.737 nan 8.190 nan 0.000 0.424 106 R N 2.519 122.896 120.500 -0.205 0.000 2.368 106 R HA 0.751 5.091 4.340 -0.000 0.000 0.302 106 R C -0.493 175.496 176.300 -0.519 0.000 1.002 106 R CA 0.029 55.903 56.100 -0.378 0.000 0.929 106 R CB 1.369 31.494 30.300 -0.292 0.000 1.073 106 R HN 0.836 nan 8.270 nan 0.000 0.464 107 S N 2.007 117.155 115.700 -0.920 0.000 2.627 107 S HA 0.532 5.002 4.470 -0.000 0.000 0.283 107 S C -1.739 172.271 174.600 -0.983 0.000 1.127 107 S CA -0.619 57.080 58.200 -0.836 0.000 0.863 107 S CB 1.220 63.899 63.200 -0.869 0.000 1.121 107 S HN 0.489 nan 8.310 nan 0.000 0.479 108 Y N 0.087 120.258 120.300 -0.214 0.000 2.477 108 Y HA 0.654 5.204 4.550 -0.000 0.000 0.347 108 Y C -0.525 175.404 175.900 0.048 0.000 0.981 108 Y CA -0.876 57.192 58.100 -0.054 0.000 1.033 108 Y CB 1.670 40.104 38.460 -0.043 0.000 1.245 108 Y HN 0.354 nan 8.280 nan 0.000 0.455 109 V N 2.012 122.078 119.914 0.252 0.000 2.656 109 V HA 0.724 4.844 4.120 -0.000 0.000 0.307 109 V C -0.196 175.985 176.094 0.146 0.000 1.051 109 V CA -1.368 61.049 62.300 0.196 0.000 0.893 109 V CB 1.700 33.650 31.823 0.213 0.000 0.999 109 V HN 0.918 nan 8.190 nan 0.000 0.426 110 A N 2.645 125.526 122.820 0.101 0.000 2.492 110 A HA 0.391 4.711 4.320 -0.000 0.000 0.254 110 A C 1.428 179.050 177.584 0.063 0.000 1.091 110 A CA 0.515 52.594 52.037 0.070 0.000 0.768 110 A CB 0.295 19.324 19.000 0.048 0.000 1.028 110 A HN 1.340 nan 8.150 nan 0.000 0.498 111 S N 1.526 117.261 115.700 0.058 0.000 2.436 111 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 111 S C 0.889 175.509 174.600 0.033 0.000 1.014 111 S CA 1.189 59.418 58.200 0.048 0.000 0.950 111 S CB -0.024 63.205 63.200 0.048 0.000 0.784 111 S HN 1.317 nan 8.310 nan 0.000 0.504 112 E N 0.533 120.750 120.200 0.029 0.000 3.575 112 E HA 0.502 4.852 4.350 -0.000 0.000 0.201 112 E C 0.081 176.692 176.600 0.019 0.000 0.999 112 E CA 0.164 56.576 56.400 0.021 0.000 1.315 112 E CB -1.316 28.394 29.700 0.017 0.000 1.146 112 E HN 0.893 nan 8.360 nan 0.000 0.453 113 N N 0.000 118.713 118.700 0.022 0.000 1.763 113 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 113 N CA 0.000 53.062 53.050 0.019 0.000 0.885 113 N CB 0.000 38.501 38.487 0.023 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667