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 1oar_1_K DATA FIRST_RESID 14 DATA SEQUENCE PGASVKLScK XXXXXXTSYW MHWVKQRXXX XLEWIGRIDX XXXGTKYNEK DATA SEQUENCE FKSKATLTVX XXXSTAYMQL SSLXXXDSAV YYcARMWYYG TYYFDYWGQG DATA SEQUENCE TTL 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.297 177.300 -0.006 0.000 1.155 14 P CA 0.000 63.101 63.100 0.001 0.000 0.800 14 P CB 0.000 31.702 31.700 0.003 0.000 0.726 15 G N 0.817 109.612 108.800 -0.009 0.000 2.268 15 G HA2 0.035 3.994 3.960 -0.001 0.000 0.240 15 G HA3 0.035 3.994 3.960 -0.001 0.000 0.240 15 G C 0.480 175.368 174.900 -0.020 0.000 1.010 15 G CA 0.511 45.602 45.100 -0.015 0.000 0.618 15 G HN 0.981 nan 8.290 nan 0.000 0.516 16 A N -0.112 122.697 122.820 -0.018 0.000 2.272 16 A HA 0.794 5.113 4.320 -0.001 0.000 0.275 16 A C 0.572 178.137 177.584 -0.032 0.000 1.096 16 A CA 0.942 52.965 52.037 -0.023 0.000 0.822 16 A CB 0.666 19.655 19.000 -0.018 0.000 1.088 16 A HN 1.375 nan 8.150 nan 0.000 0.495 17 S N -0.761 114.915 115.700 -0.040 0.000 2.521 17 S HA 0.576 5.046 4.470 -0.001 0.000 0.295 17 S C -0.636 173.929 174.600 -0.059 0.000 1.098 17 S CA -0.476 57.691 58.200 -0.055 0.000 0.999 17 S CB 1.336 64.500 63.200 -0.060 0.000 1.034 17 S HN 1.719 nan 8.310 nan 0.000 0.483 18 V N 1.321 121.188 119.914 -0.078 0.000 2.588 18 V HA 0.659 4.778 4.120 -0.001 0.000 0.304 18 V C -0.847 175.184 176.094 -0.106 0.000 1.042 18 V CA -0.770 61.483 62.300 -0.078 0.000 0.877 18 V CB 1.644 33.424 31.823 -0.070 0.000 0.996 18 V HN 0.888 nan 8.190 nan 0.000 0.425 19 K N 6.243 126.598 120.400 -0.076 0.000 2.300 19 K HA 0.535 4.854 4.320 -0.001 0.000 0.264 19 K C -0.689 175.911 176.600 -0.001 0.000 1.083 19 K CA -0.589 55.658 56.287 -0.066 0.000 0.958 19 K CB 0.599 33.061 32.500 -0.064 0.000 1.318 19 K HN 0.844 nan 8.250 nan 0.000 0.448 20 L N 2.361 123.533 121.223 -0.085 0.000 2.436 20 L HA 0.211 4.550 4.340 -0.001 0.000 0.265 20 L C 0.684 177.592 176.870 0.062 0.000 1.168 20 L CA -0.257 54.562 54.840 -0.037 0.000 0.815 20 L CB 1.188 43.164 42.059 -0.139 0.000 1.109 20 L HN 0.638 nan 8.230 nan 0.000 0.462 21 S N 0.109 115.882 115.700 0.122 0.000 2.759 21 S HA 0.703 5.172 4.470 -0.001 0.000 0.310 21 S C -0.770 173.920 174.600 0.151 0.000 1.123 21 S CA -0.843 57.359 58.200 0.003 0.000 0.959 21 S CB 2.050 65.198 63.200 -0.086 0.000 1.172 21 S HN 0.759 nan 8.310 nan 0.000 0.539 22 c N 1.219 119.803 118.600 -0.027 0.000 3.044 22 c HA 0.591 5.160 4.570 -0.001 0.000 0.382 22 c C -0.559 173.474 174.090 -0.096 0.000 1.071 22 c CA -0.467 55.842 56.329 -0.033 0.000 1.296 22 c CB -0.475 41.969 42.510 -0.110 0.000 1.730 22 c HN 1.064 nan 8.230 nan 0.000 0.513 31 S N 0.543 116.316 115.700 0.122 0.000 2.515 31 S HA 0.320 4.789 4.470 -0.001 0.000 0.231 31 S C -0.353 174.136 174.600 -0.185 0.000 0.987 31 S CA 0.353 58.503 58.200 -0.083 0.000 0.936 31 S CB -0.228 62.796 63.200 -0.293 0.000 0.766 31 S HN 0.658 nan 8.310 nan 0.000 0.528 32 Y N -1.370 119.068 120.300 0.231 0.000 2.545 32 Y HA 0.451 5.001 4.550 -0.001 0.000 0.348 32 Y C -0.159 176.011 175.900 0.451 0.000 1.002 32 Y CA -1.663 56.627 58.100 0.316 0.000 1.039 32 Y CB 0.533 39.126 38.460 0.220 0.000 1.271 32 Y HN 0.044 nan 8.280 nan 0.000 0.467 33 W N 1.774 123.343 121.300 0.448 0.000 1.966 33 W HA 0.506 5.166 4.660 -0.001 0.000 0.367 33 W C -0.355 176.254 176.519 0.150 0.000 1.451 33 W CA -1.186 56.263 57.345 0.174 0.000 1.538 33 W CB 0.461 29.961 29.460 0.066 0.000 1.251 33 W HN 0.337 nan 8.180 nan 0.000 0.671 34 M N 0.708 120.441 119.600 0.221 0.000 2.206 34 M HA 0.242 4.721 4.480 -0.001 0.000 0.272 34 M C -1.467 174.786 176.300 -0.079 0.000 1.012 34 M CA -0.169 55.175 55.300 0.073 0.000 0.986 34 M CB 1.002 33.605 32.600 0.006 0.000 1.740 34 M HN 0.384 nan 8.290 nan 0.000 0.472 35 H N 1.906 120.969 119.070 -0.013 0.000 2.570 35 H HA 0.759 5.315 4.556 -0.001 0.000 0.342 35 H C -1.613 173.509 175.328 -0.343 0.000 1.245 35 H CA 0.322 56.400 56.048 0.050 0.000 1.318 35 H CB 1.200 31.218 29.762 0.426 0.000 1.694 35 H HN 0.717 nan 8.280 nan 0.000 0.592 36 W N 0.517 121.824 121.300 0.013 0.000 2.968 36 W HA 0.543 5.203 4.660 -0.001 0.000 0.337 36 W C -1.504 174.955 176.519 -0.099 0.000 1.060 36 W CA -0.481 56.814 57.345 -0.083 0.000 1.240 36 W CB 1.490 30.859 29.460 -0.152 0.000 1.370 36 W HN 0.234 nan 8.180 nan 0.000 0.459 37 V N 2.735 122.771 119.914 0.203 0.000 2.914 37 V HA 0.507 4.627 4.120 -0.001 0.000 0.314 37 V C -0.571 175.662 176.094 0.232 0.000 1.084 37 V CA -1.578 60.830 62.300 0.179 0.000 0.963 37 V CB 2.117 34.049 31.823 0.182 0.000 1.025 37 V HN 0.363 nan 8.190 nan 0.000 0.432 38 K N 2.882 123.346 120.400 0.106 0.000 2.293 38 K HA 0.462 4.781 4.320 -0.001 0.000 0.267 38 K C -0.603 176.009 176.600 0.020 0.000 1.010 38 K CA -0.422 55.841 56.287 -0.039 0.000 0.875 38 K CB 1.185 33.680 32.500 -0.009 0.000 1.106 38 K HN 0.784 nan 8.250 nan 0.000 0.450 39 Q N 4.967 124.768 119.800 0.002 0.000 2.314 39 Q HA 0.304 4.643 4.340 -0.001 0.000 0.259 39 Q C -0.916 175.083 176.000 -0.001 0.000 0.951 39 Q CA -0.597 55.259 55.803 0.088 0.000 0.909 39 Q CB 1.141 30.055 28.738 0.293 0.000 1.236 39 Q HN 0.593 nan 8.270 nan 0.000 0.444 46 E N 0.647 120.953 120.200 0.175 0.000 2.278 46 E HA 0.214 4.563 4.350 -0.001 0.000 0.272 46 E C -1.933 174.791 176.600 0.207 0.000 0.890 46 E CA -0.625 55.903 56.400 0.214 0.000 0.770 46 E CB 2.341 32.182 29.700 0.236 0.000 1.212 46 E HN 0.412 nan 8.360 nan 0.000 0.415 47 W N 5.637 126.982 121.300 0.074 0.000 2.345 47 W HA 0.266 4.925 4.660 -0.001 0.000 0.308 47 W C -0.065 176.413 176.519 -0.067 0.000 1.273 47 W CA -0.074 57.302 57.345 0.052 0.000 1.243 47 W CB 0.398 29.938 29.460 0.133 0.000 1.260 47 W HN 0.656 nan 8.180 nan 0.000 0.509 48 I N 4.261 124.435 120.570 -0.660 0.000 2.556 48 I HA 0.367 4.537 4.170 -0.001 0.000 0.251 48 I C 1.522 177.127 176.117 -0.852 0.000 1.105 48 I CA 1.315 62.083 61.300 -0.887 0.000 1.436 48 I CB -0.528 37.006 38.000 -0.777 0.000 1.139 48 I HN 0.543 nan 8.210 nan 0.000 0.438 49 G N -0.144 107.874 108.800 -1.303 0.000 2.320 49 G HA2 0.540 4.500 3.960 -0.001 0.000 0.296 49 G HA3 0.540 4.500 3.960 -0.001 0.000 0.296 49 G C -1.544 172.854 174.900 -0.836 0.000 1.306 49 G CA -0.771 43.479 45.100 -1.417 0.000 0.836 49 G HN 0.231 nan 8.290 nan 0.000 0.517 50 R N -1.393 118.764 120.500 -0.572 0.000 2.817 50 R HA 0.891 5.231 4.340 -0.001 0.000 0.268 50 R C -1.463 174.552 176.300 -0.475 0.000 1.027 50 R CA -0.980 54.875 56.100 -0.408 0.000 0.928 50 R CB 1.997 31.991 30.300 -0.510 0.000 1.228 50 R HN 1.062 nan 8.270 nan 0.000 0.469 51 I N 0.541 120.864 120.570 -0.411 0.000 2.827 51 I HA 0.348 4.518 4.170 -0.001 0.000 0.298 51 I C -1.317 174.600 176.117 -0.333 0.000 1.235 51 I CA -0.836 60.257 61.300 -0.346 0.000 1.021 51 I CB 2.355 40.261 38.000 -0.156 0.000 1.259 51 I HN 0.850 nan 8.210 nan 0.000 0.427 58 T N -1.112 113.319 114.554 -0.206 0.000 2.993 58 T HA 0.739 5.088 4.350 -0.001 0.000 0.312 58 T C -1.165 173.334 174.700 -0.335 0.000 1.115 58 T CA -0.941 60.957 62.100 -0.336 0.000 1.027 58 T CB 2.367 71.030 68.868 -0.342 0.000 1.116 58 T HN 0.467 nan 8.240 nan 0.000 0.464 59 K N 2.477 122.608 120.400 -0.448 0.000 2.292 59 K HA 0.508 4.828 4.320 -0.001 0.000 0.257 59 K C -1.405 174.932 176.600 -0.438 0.000 0.940 59 K CA -0.700 55.443 56.287 -0.240 0.000 0.811 59 K CB 1.943 34.414 32.500 -0.048 0.000 1.120 59 K HN 0.659 nan 8.250 nan 0.000 0.428 60 Y N 0.447 120.697 120.300 -0.083 0.000 2.509 60 Y HA 0.194 4.744 4.550 -0.001 0.000 0.341 60 Y C 0.463 176.349 175.900 -0.023 0.000 1.038 60 Y CA -1.030 56.973 58.100 -0.162 0.000 1.089 60 Y CB 1.430 39.839 38.460 -0.085 0.000 1.241 60 Y HN 0.543 nan 8.280 nan 0.000 0.468 61 N N 1.335 120.110 118.700 0.126 0.000 2.444 61 N HA 0.005 4.745 4.740 -0.001 0.000 0.271 61 N C 0.517 176.193 175.510 0.277 0.000 1.069 61 N CA -0.138 53.098 53.050 0.310 0.000 0.965 61 N CB 1.226 39.951 38.487 0.396 0.000 1.092 61 N HN 0.695 nan 8.380 nan 0.000 0.476 62 E N 2.482 122.811 120.200 0.215 0.000 2.516 62 E HA -0.196 4.153 4.350 -0.001 0.000 0.206 62 E C 0.905 177.542 176.600 0.063 0.000 1.107 62 E CA 1.142 57.614 56.400 0.120 0.000 0.903 62 E CB -0.049 29.709 29.700 0.096 0.000 0.838 62 E HN 0.720 nan 8.360 nan 0.000 0.574 63 K N -1.384 119.068 120.400 0.087 0.000 2.360 63 K HA 0.087 4.407 4.320 -0.001 0.000 0.196 63 K C 0.228 176.581 176.600 -0.413 0.000 1.049 63 K CA 0.185 56.385 56.287 -0.146 0.000 1.049 63 K CB 0.240 32.641 32.500 -0.165 0.000 0.881 63 K HN 0.101 nan 8.250 nan 0.000 0.542 64 F N 0.372 120.335 119.950 0.021 0.000 2.781 64 F HA 0.373 4.899 4.527 -0.001 0.000 0.322 64 F C 1.454 177.210 175.800 -0.073 0.000 1.108 64 F CA -0.694 57.304 58.000 -0.003 0.000 1.179 64 F CB 0.712 39.726 39.000 0.023 0.000 1.072 64 F HN -0.150 nan 8.300 nan 0.000 0.545 65 K N 0.093 120.493 120.400 0.000 0.000 2.026 65 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 65 K C 1.474 177.910 176.600 -0.272 0.000 1.048 65 K CA 1.286 57.419 56.287 -0.256 0.000 0.929 65 K CB -0.193 32.197 32.500 -0.183 0.000 0.713 65 K HN 0.012 nan 8.250 nan 0.000 0.439 66 S N 0.001 115.607 115.700 -0.157 0.000 2.582 66 S HA 0.073 4.543 4.470 -0.001 0.000 0.249 66 S C 0.474 175.014 174.600 -0.101 0.000 1.072 66 S CA 0.010 58.130 58.200 -0.135 0.000 1.115 66 S CB 0.199 63.334 63.200 -0.107 0.000 0.790 66 S HN 0.228 nan 8.310 nan 0.000 0.459 67 K N 0.542 120.895 120.400 -0.078 0.000 2.868 67 K HA 0.506 4.826 4.320 -0.001 0.000 0.197 67 K C 0.233 176.821 176.600 -0.020 0.000 1.543 67 K CA 0.621 56.890 56.287 -0.029 0.000 1.212 67 K CB 0.025 32.532 32.500 0.013 0.000 1.840 67 K HN 0.154 nan 8.250 nan 0.000 0.571 68 A N 0.039 122.865 122.820 0.011 0.000 2.299 68 A HA 0.749 5.069 4.320 -0.001 0.000 0.332 68 A C -1.087 176.467 177.584 -0.049 0.000 1.131 68 A CA -0.398 51.617 52.037 -0.037 0.000 0.844 68 A CB 1.451 20.438 19.000 -0.022 0.000 1.251 68 A HN 0.171 nan 8.150 nan 0.000 0.486 69 T N 2.066 116.578 114.554 -0.071 0.000 3.187 69 T HA 0.410 4.760 4.350 -0.001 0.000 0.328 69 T C -0.534 174.135 174.700 -0.052 0.000 0.951 69 T CA -0.237 61.855 62.100 -0.014 0.000 1.049 69 T CB -0.009 68.817 68.868 -0.069 0.000 1.015 69 T HN 0.513 nan 8.240 nan 0.000 0.461 70 L N 2.946 124.173 121.223 0.006 0.000 2.395 70 L HA 0.791 5.131 4.340 -0.001 0.000 0.269 70 L C 1.082 177.949 176.870 -0.005 0.000 1.133 70 L CA -0.586 54.187 54.840 -0.113 0.000 0.812 70 L CB 0.567 42.526 42.059 -0.167 0.000 1.125 70 L HN 0.729 nan 8.230 nan 0.000 0.452 71 T N -0.843 113.738 114.554 0.045 0.000 2.647 71 T HA 0.802 5.151 4.350 -0.001 0.000 0.295 71 T C -0.613 174.183 174.700 0.161 0.000 1.126 71 T CA -0.633 61.520 62.100 0.090 0.000 1.040 71 T CB 1.758 70.673 68.868 0.078 0.000 1.472 71 T HN 0.309 nan 8.240 nan 0.000 0.500 78 T N 1.566 116.130 114.554 0.018 0.000 2.991 78 T HA 0.798 5.148 4.350 -0.001 0.000 0.303 78 T C -0.178 174.463 174.700 -0.098 0.000 1.015 78 T CA -0.491 61.565 62.100 -0.073 0.000 1.007 78 T CB 1.813 70.631 68.868 -0.084 0.000 1.034 78 T HN 0.688 nan 8.240 nan 0.000 0.446 79 A N 2.602 125.325 122.820 -0.162 0.000 2.299 79 A HA 0.961 5.280 4.320 -0.001 0.000 0.332 79 A C -1.594 175.845 177.584 -0.241 0.000 1.131 79 A CA -0.683 51.350 52.037 -0.008 0.000 0.844 79 A CB 0.893 20.008 19.000 0.192 0.000 1.251 79 A HN 0.791 nan 8.150 nan 0.000 0.486 80 Y N -0.922 119.488 120.300 0.183 0.000 2.562 80 Y HA 0.636 5.185 4.550 -0.001 0.000 0.345 80 Y C -0.209 175.497 175.900 -0.324 0.000 1.045 80 Y CA -0.624 57.471 58.100 -0.008 0.000 1.028 80 Y CB 2.400 40.836 38.460 -0.040 0.000 1.297 80 Y HN 0.649 nan 8.280 nan 0.000 0.463 81 M N 3.416 122.744 119.600 -0.453 0.000 2.122 81 M HA 0.308 4.788 4.480 -0.001 0.000 0.269 81 M C -1.816 174.208 176.300 -0.460 0.000 0.954 81 M CA -0.378 54.451 55.300 -0.784 0.000 0.998 81 M CB 1.489 33.015 32.600 -1.791 0.000 1.755 81 M HN 0.881 nan 8.290 nan 0.000 0.459 82 Q N 4.077 123.703 119.800 -0.291 0.000 2.261 82 Q HA 0.548 4.888 4.340 -0.001 0.000 0.252 82 Q C -1.775 174.101 176.000 -0.206 0.000 0.915 82 Q CA -0.385 55.293 55.803 -0.207 0.000 0.915 82 Q CB 1.373 30.026 28.738 -0.142 0.000 1.204 82 Q HN 0.813 nan 8.270 nan 0.000 0.421 83 L N 3.453 124.566 121.223 -0.183 0.000 2.345 83 L HA 0.361 4.700 4.340 -0.001 0.000 0.274 83 L C -0.627 176.186 176.870 -0.096 0.000 0.999 83 L CA -0.463 54.289 54.840 -0.147 0.000 0.849 83 L CB 1.732 43.679 42.059 -0.187 0.000 1.220 83 L HN 0.666 nan 8.230 nan 0.000 0.422 84 S N 0.172 115.826 115.700 -0.078 0.000 2.654 84 S HA 0.447 4.916 4.470 -0.001 0.000 0.283 84 S C 0.495 175.067 174.600 -0.048 0.000 1.180 84 S CA -0.658 57.504 58.200 -0.063 0.000 1.021 84 S CB 1.496 64.655 63.200 -0.067 0.000 1.018 84 S HN 0.635 nan 8.310 nan 0.000 0.532 85 S N -0.399 115.276 115.700 -0.041 0.000 3.550 85 S HA -0.158 4.311 4.470 -0.001 0.000 0.372 85 S C 0.277 174.863 174.600 -0.023 0.000 0.966 85 S CA 0.206 58.387 58.200 -0.032 0.000 1.229 85 S CB -2.307 60.872 63.200 -0.036 0.000 0.917 85 S HN 0.619 nan 8.310 nan 0.000 0.496 91 S N 1.078 116.876 115.700 0.165 0.000 2.420 91 S HA 0.819 5.289 4.470 -0.001 0.000 0.313 91 S C 0.059 174.705 174.600 0.076 0.000 1.079 91 S CA -0.227 58.054 58.200 0.135 0.000 1.104 91 S CB 1.896 65.145 63.200 0.082 0.000 0.969 91 S HN 0.492 nan 8.310 nan 0.000 0.471 92 A N 2.544 125.390 122.820 0.042 0.000 2.361 92 A HA 0.572 4.891 4.320 -0.001 0.000 0.297 92 A C -1.291 176.147 177.584 -0.244 0.000 1.036 92 A CA -0.870 51.094 52.037 -0.121 0.000 0.589 92 A CB 0.103 18.986 19.000 -0.195 0.000 1.418 92 A HN 0.584 nan 8.150 nan 0.000 0.539 93 V N 0.087 119.842 119.914 -0.264 0.000 2.583 93 V HA 0.512 4.631 4.120 -0.001 0.000 0.287 93 V C -0.841 174.957 176.094 -0.493 0.000 1.051 93 V CA 0.027 62.158 62.300 -0.280 0.000 1.010 93 V CB 0.131 31.838 31.823 -0.193 0.000 0.988 93 V HN 0.639 nan 8.190 nan 0.000 0.478 94 Y N 3.418 123.607 120.300 -0.184 0.000 2.341 94 Y HA 0.670 5.219 4.550 -0.001 0.000 0.338 94 Y C -0.383 175.429 175.900 -0.147 0.000 0.965 94 Y CA -0.603 57.475 58.100 -0.036 0.000 1.108 94 Y CB 1.608 40.124 38.460 0.093 0.000 1.180 94 Y HN 0.559 nan 8.280 nan 0.000 0.458 95 Y N 1.338 121.796 120.300 0.265 0.000 2.549 95 Y HA 0.613 5.162 4.550 -0.001 0.000 0.339 95 Y C -0.106 175.645 175.900 -0.248 0.000 1.053 95 Y CA -1.344 56.798 58.100 0.070 0.000 1.105 95 Y CB 1.650 40.188 38.460 0.130 0.000 1.258 95 Y HN 0.677 nan 8.280 nan 0.000 0.478 96 c N 0.743 119.126 118.600 -0.362 0.000 2.364 96 c HA 0.983 5.552 4.570 -0.001 0.000 0.324 96 c C -0.443 173.278 174.090 -0.616 0.000 1.234 96 c CA -0.760 55.033 56.329 -0.893 0.000 1.417 96 c CB -0.288 41.448 42.510 -1.290 0.000 2.101 96 c HN 0.973 nan 8.230 nan 0.000 0.466 97 A N 4.806 127.221 122.820 -0.674 0.000 2.371 97 A HA 0.887 5.206 4.320 -0.001 0.000 0.311 97 A C -0.102 177.447 177.584 -0.058 0.000 1.068 97 A CA -0.750 50.919 52.037 -0.615 0.000 0.744 97 A CB 0.904 18.936 19.000 -1.614 0.000 1.239 97 A HN 1.142 nan 8.150 nan 0.000 0.435 98 R N 1.835 122.390 120.500 0.090 0.000 2.531 98 R HA 0.718 5.057 4.340 -0.001 0.000 0.273 98 R C -0.479 176.079 176.300 0.431 0.000 1.070 98 R CA -0.394 55.861 56.100 0.260 0.000 1.112 98 R CB 0.856 31.238 30.300 0.137 0.000 1.049 98 R HN 0.684 nan 8.270 nan 0.000 0.508 99 M N 3.929 123.835 119.600 0.508 0.000 2.259 99 M HA 0.274 4.754 4.480 -0.001 0.000 0.304 99 M C -1.712 174.825 176.300 0.395 0.000 1.019 99 M CA -0.768 54.770 55.300 0.395 0.000 0.922 99 M CB 1.691 34.574 32.600 0.470 0.000 1.600 99 M HN 0.788 nan 8.290 nan 0.000 0.433 100 W N 7.455 128.705 121.300 -0.084 0.000 2.335 100 W HA 0.224 4.884 4.660 -0.001 0.000 0.306 100 W C -1.452 174.792 176.519 -0.458 0.000 1.216 100 W CA -0.358 56.849 57.345 -0.230 0.000 1.237 100 W CB 0.382 29.544 29.460 -0.497 0.000 1.243 100 W HN 0.870 nan 8.180 nan 0.000 0.493 101 Y N 4.032 123.973 120.300 -0.599 0.000 2.660 101 Y HA 0.296 4.845 4.550 -0.001 0.000 0.254 101 Y C -0.713 174.639 175.900 -0.913 0.000 1.176 101 Y CA -0.955 56.624 58.100 -0.868 0.000 1.195 101 Y CB -1.068 36.605 38.460 -1.312 0.000 1.190 101 Y HN 0.150 nan 8.280 nan 0.000 0.535 102 Y N 2.145 121.695 120.300 -1.250 0.000 2.636 102 Y HA 0.529 5.079 4.550 -0.001 0.000 0.341 102 Y C 1.319 177.049 175.900 -0.284 0.000 1.169 102 Y CA -0.610 56.968 58.100 -0.869 0.000 1.498 102 Y CB 0.672 38.416 38.460 -1.192 0.000 1.362 102 Y HN 0.522 nan 8.280 nan 0.000 0.494 103 G N 0.657 109.337 108.800 -0.201 0.000 2.175 103 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.244 103 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.244 103 G C 0.203 175.042 174.900 -0.101 0.000 0.982 103 G CA 0.155 45.205 45.100 -0.083 0.000 0.641 103 G HN 0.819 nan 8.290 nan 0.000 0.527 104 T N -1.478 112.929 114.554 -0.245 0.000 2.774 104 T HA 0.507 4.856 4.350 -0.001 0.000 0.325 104 T C -2.154 172.291 174.700 -0.425 0.000 1.753 104 T CA -0.443 61.519 62.100 -0.230 0.000 1.024 104 T CB 0.762 69.687 68.868 0.095 0.000 1.628 104 T HN 0.699 nan 8.240 nan 0.000 0.497 105 Y N 3.094 123.423 120.300 0.048 0.000 2.338 105 Y HA 0.665 5.214 4.550 -0.001 0.000 0.328 105 Y C -0.493 175.392 175.900 -0.024 0.000 0.965 105 Y CA -0.824 57.244 58.100 -0.054 0.000 1.208 105 Y CB 1.185 39.616 38.460 -0.049 0.000 1.132 105 Y HN 0.656 nan 8.280 nan 0.000 0.469 106 Y N 0.176 120.519 120.300 0.071 0.000 2.544 106 Y HA 0.746 5.296 4.550 -0.001 0.000 0.342 106 Y C -1.837 174.049 175.900 -0.023 0.000 1.062 106 Y CA -2.937 55.152 58.100 -0.017 0.000 1.023 106 Y CB 0.689 39.169 38.460 0.034 0.000 1.308 106 Y HN 0.293 nan 8.280 nan 0.000 0.457 107 F N 2.712 122.924 119.950 0.437 0.000 2.375 107 F HA 0.390 4.917 4.527 -0.001 0.000 0.333 107 F C 0.589 176.665 175.800 0.460 0.000 1.104 107 F CA 0.142 58.381 58.000 0.399 0.000 1.149 107 F CB 1.146 40.413 39.000 0.445 0.000 1.190 107 F HN 0.750 nan 8.300 nan 0.000 0.533 108 D N -0.301 120.447 120.400 0.581 0.000 3.054 108 D HA 0.063 4.702 4.640 -0.001 0.000 0.209 108 D C -0.658 175.765 176.300 0.206 0.000 1.527 108 D CA 0.103 54.292 54.000 0.315 0.000 1.427 108 D CB -0.668 40.302 40.800 0.285 0.000 1.059 108 D HN 0.307 nan 8.370 nan 0.000 0.243 109 Y N -0.297 120.158 120.300 0.258 0.000 2.335 109 Y HA 0.392 4.942 4.550 -0.001 0.000 0.331 109 Y C -0.203 175.857 175.900 0.267 0.000 1.094 109 Y CA -0.396 57.831 58.100 0.212 0.000 1.253 109 Y CB 0.708 39.214 38.460 0.077 0.000 1.203 109 Y HN 0.064 nan 8.280 nan 0.000 0.508 110 W N 0.995 122.364 121.300 0.115 0.000 2.706 110 W HA 0.630 5.290 4.660 -0.001 0.000 0.346 110 W C 0.160 176.730 176.519 0.084 0.000 1.071 110 W CA -1.180 56.195 57.345 0.049 0.000 1.206 110 W CB 1.612 31.037 29.460 -0.058 0.000 1.413 110 W HN 0.636 nan 8.180 nan 0.000 0.542 111 G N 1.532 110.486 108.800 0.256 0.000 2.476 111 G HA2 0.203 4.163 3.960 -0.001 0.000 0.269 111 G HA3 0.203 4.163 3.960 -0.001 0.000 0.269 111 G C 0.698 175.823 174.900 0.375 0.000 1.195 111 G CA -0.384 44.843 45.100 0.212 0.000 0.843 111 G HN 0.560 nan 8.290 nan 0.000 0.545 112 Q N 0.862 120.807 119.800 0.242 0.000 2.226 112 Q HA 0.134 4.474 4.340 -0.001 0.000 0.204 112 Q C 0.913 177.046 176.000 0.221 0.000 0.975 112 Q CA 1.408 57.356 55.803 0.241 0.000 0.866 112 Q CB -0.372 28.445 28.738 0.131 0.000 0.915 112 Q HN 1.784 nan 8.270 nan 0.000 0.440 113 G N -0.526 108.292 108.800 0.030 0.000 2.555 113 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.686 113 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.686 113 G C -0.975 173.817 174.900 -0.181 0.000 1.275 113 G CA -0.295 44.540 45.100 -0.440 0.000 0.871 113 G HN 0.271 nan 8.290 nan 0.000 0.603 114 T N 0.783 115.241 114.554 -0.160 0.000 2.912 114 T HA 0.725 5.075 4.350 -0.001 0.000 0.299 114 T C -0.124 174.594 174.700 0.031 0.000 1.052 114 T CA -0.057 62.044 62.100 0.003 0.000 0.996 114 T CB 1.845 70.774 68.868 0.100 0.000 1.070 114 T HN 0.854 nan 8.240 nan 0.000 0.465 115 T N 3.614 118.193 114.554 0.042 0.000 2.767 115 T HA 0.682 5.032 4.350 -0.001 0.000 0.284 115 T C -0.458 174.301 174.700 0.099 0.000 0.973 115 T CA -0.618 61.515 62.100 0.054 0.000 0.996 115 T CB 0.813 69.697 68.868 0.026 0.000 0.927 115 T HN 0.482 nan 8.240 nan 0.000 0.456 116 L N 0.000 121.310 121.223 0.145 0.000 2.949 116 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 116 L CA 0.000 54.927 54.840 0.145 0.000 0.813 116 L CB 0.000 42.181 42.059 0.204 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502