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 1m07_1_B DATA FIRST_RESID 2 DATA SEQUENCE NWATFQQKHI INTPIINcNT IMDNNIYIVG GQcKRVNTFI ISSATTVKAI DATA SEQUENCE cTGVINMNVL STTRFQLNTc TRTSITPRPc PYSSRTETNY IcVKcENQYP DATA SEQUENCE VHFAGIGRcP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.684 175.510 0.290 0.000 1.280 2 N CA 0.000 53.154 53.050 0.172 0.000 0.885 2 N CB 0.000 38.542 38.487 0.092 0.000 1.341 3 W N 0.496 121.792 121.300 -0.006 0.000 2.358 3 W HA -0.122 4.543 4.660 0.008 0.000 0.303 3 W C 1.914 178.489 176.519 0.093 0.000 1.208 3 W CA 1.830 59.196 57.345 0.035 0.000 1.274 3 W CB -0.270 29.088 29.460 -0.170 0.000 1.138 3 W HN 0.725 nan 8.180 nan 0.000 0.515 4 A N 0.672 123.492 122.820 0.001 0.000 1.873 4 A HA -0.257 4.068 4.320 0.008 0.000 0.218 4 A C 1.840 179.354 177.584 -0.116 0.000 1.193 4 A CA 2.808 54.760 52.037 -0.142 0.000 0.629 4 A CB -1.391 17.568 19.000 -0.068 0.000 0.826 4 A HN 0.331 nan 8.150 nan 0.000 0.447 5 T N -1.197 113.352 114.554 -0.008 0.000 2.857 5 T HA -0.062 4.293 4.350 0.008 0.000 0.266 5 T C 1.595 176.308 174.700 0.022 0.000 1.048 5 T CA 1.306 63.398 62.100 -0.012 0.000 1.139 5 T CB -0.357 68.531 68.868 0.034 0.000 0.874 5 T HN 0.458 nan 8.240 nan 0.000 0.455 6 F N 2.002 121.968 119.950 0.026 0.000 2.134 6 F HA -0.140 4.392 4.527 0.008 0.000 0.299 6 F C 2.475 178.273 175.800 -0.003 0.000 1.097 6 F CA 1.355 59.446 58.000 0.152 0.000 1.264 6 F CB -0.276 38.901 39.000 0.295 0.000 1.001 6 F HN 0.126 nan 8.300 nan 0.000 0.479 7 Q N -0.198 119.544 119.800 -0.097 0.000 2.020 7 Q HA -0.290 4.055 4.340 0.008 0.000 0.202 7 Q C 2.317 178.175 176.000 -0.237 0.000 0.982 7 Q CA 1.921 57.547 55.803 -0.295 0.000 0.838 7 Q CB -0.568 27.825 28.738 -0.574 0.000 0.899 7 Q HN 0.562 nan 8.270 nan 0.000 0.423 8 Q N 0.973 120.637 119.800 -0.226 0.000 2.112 8 Q HA -0.213 4.132 4.340 0.008 0.000 0.206 8 Q C 1.660 177.518 176.000 -0.237 0.000 0.987 8 Q CA 1.544 57.227 55.803 -0.201 0.000 0.858 8 Q CB 0.168 28.787 28.738 -0.199 0.000 0.905 8 Q HN 0.224 nan 8.270 nan 0.000 0.420 9 K N -1.363 118.815 120.400 -0.370 0.000 2.137 9 K HA -0.033 4.292 4.320 0.008 0.000 0.202 9 K C 1.592 177.731 176.600 -0.768 0.000 1.052 9 K CA 0.905 56.860 56.287 -0.554 0.000 0.961 9 K CB 0.205 32.233 32.500 -0.787 0.000 0.741 9 K HN 0.337 nan 8.250 nan 0.000 0.452 10 H N -0.824 117.957 119.070 -0.483 0.000 2.827 10 H HA 0.283 4.844 4.556 0.008 0.000 0.269 10 H C 0.158 175.314 175.328 -0.288 0.000 1.031 10 H CA 0.099 55.787 56.048 -0.600 0.000 1.202 10 H CB 0.930 30.083 29.762 -1.015 0.000 1.511 10 H HN 0.011 nan 8.280 nan 0.000 0.517 11 I N 2.910 123.444 120.570 -0.060 0.000 2.406 11 I HA 0.322 4.497 4.170 0.008 0.000 0.290 11 I C -0.220 175.953 176.117 0.094 0.000 0.999 11 I CA -0.829 60.506 61.300 0.059 0.000 1.124 11 I CB 2.137 40.175 38.000 0.063 0.000 1.289 11 I HN -0.030 nan 8.210 nan 0.000 0.441 12 I N 2.253 122.895 120.570 0.121 0.000 2.722 12 I HA 0.411 4.586 4.170 0.008 0.000 0.295 12 I C 0.057 176.211 176.117 0.061 0.000 1.161 12 I CA -0.817 60.524 61.300 0.069 0.000 1.032 12 I CB 2.208 40.224 38.000 0.027 0.000 1.244 12 I HN 0.664 nan 8.210 nan 0.000 0.421 13 N N 2.199 120.921 118.700 0.035 0.000 2.398 13 N HA 0.020 4.765 4.740 0.008 0.000 0.188 13 N C 0.218 175.740 175.510 0.019 0.000 1.122 13 N CA -0.025 53.049 53.050 0.040 0.000 0.866 13 N CB 0.504 39.013 38.487 0.035 0.000 0.970 13 N HN 0.701 nan 8.380 nan 0.000 0.462 14 T N 0.966 115.516 114.554 -0.006 0.000 2.933 14 T HA 0.344 4.699 4.350 0.008 0.000 0.305 14 T C -2.927 171.742 174.700 -0.050 0.000 1.092 14 T CA -1.765 60.321 62.100 -0.024 0.000 1.008 14 T CB 1.710 70.558 68.868 -0.034 0.000 1.102 14 T HN -0.165 nan 8.240 nan 0.000 0.469 15 P HA 0.160 nan 4.420 nan 0.000 0.264 15 P C -0.255 176.977 177.300 -0.113 0.000 1.183 15 P CA -0.413 62.651 63.100 -0.060 0.000 0.763 15 P CB 0.179 31.858 31.700 -0.036 0.000 0.807 16 I N 4.749 125.223 120.570 -0.160 0.000 2.517 16 I HA -0.018 4.157 4.170 0.008 0.000 0.285 16 I C 1.792 177.824 176.117 -0.142 0.000 1.106 16 I CA 0.379 61.540 61.300 -0.232 0.000 1.402 16 I CB 0.019 37.826 38.000 -0.322 0.000 1.399 16 I HN 0.464 nan 8.210 nan 0.000 0.535 17 I N 2.549 123.042 120.570 -0.130 0.000 3.427 17 I HA 0.222 4.397 4.170 0.008 0.000 0.288 17 I C 0.521 176.591 176.117 -0.078 0.000 1.249 17 I CA 0.509 61.758 61.300 -0.085 0.000 1.421 17 I CB 0.167 38.125 38.000 -0.070 0.000 1.086 17 I HN 0.513 nan 8.210 nan 0.000 0.448 18 N N 0.274 118.911 118.700 -0.104 0.000 2.655 18 N HA 0.181 4.926 4.740 0.008 0.000 0.277 18 N C 0.068 175.512 175.510 -0.110 0.000 1.177 18 N CA -0.440 52.562 53.050 -0.080 0.000 0.882 18 N CB 1.473 39.924 38.487 -0.060 0.000 1.481 18 N HN 0.096 nan 8.380 nan 0.000 0.547 19 c N 2.603 121.151 118.600 -0.087 0.000 2.411 19 c HA -0.085 4.490 4.570 0.008 0.000 0.279 19 c C 2.132 176.148 174.090 -0.122 0.000 1.288 19 c CA 0.842 57.101 56.329 -0.117 0.000 1.764 19 c CB -1.227 41.269 42.510 -0.024 0.000 1.974 19 c HN 0.737 nan 8.230 nan 0.000 0.498 20 N N 0.707 119.399 118.700 -0.013 0.000 2.120 20 N HA -0.143 4.602 4.740 0.008 0.000 0.188 20 N C 1.816 177.315 175.510 -0.018 0.000 1.024 20 N CA 2.208 55.286 53.050 0.046 0.000 0.852 20 N CB -0.415 38.111 38.487 0.065 0.000 1.003 20 N HN 0.712 nan 8.380 nan 0.000 0.424 21 T N -0.990 113.534 114.554 -0.051 0.000 2.851 21 T HA 0.004 4.358 4.350 0.008 0.000 0.262 21 T C 1.871 176.522 174.700 -0.081 0.000 1.043 21 T CA 0.362 62.430 62.100 -0.053 0.000 1.140 21 T CB -0.395 68.442 68.868 -0.052 0.000 0.872 21 T HN 0.084 nan 8.240 nan 0.000 0.446 22 I N 0.784 121.264 120.570 -0.151 0.000 2.394 22 I HA 0.033 4.208 4.170 0.008 0.000 0.251 22 I C 1.948 178.016 176.117 -0.082 0.000 1.136 22 I CA 1.168 62.363 61.300 -0.174 0.000 1.425 22 I CB -0.393 37.355 38.000 -0.420 0.000 1.079 22 I HN 0.158 nan 8.210 nan 0.000 0.425 23 M N -0.551 118.909 119.600 -0.234 0.000 2.562 23 M HA -0.003 4.482 4.480 0.008 0.000 0.257 23 M C 0.566 176.861 176.300 -0.009 0.000 1.099 23 M CA 0.510 55.596 55.300 -0.358 0.000 1.099 23 M CB -1.273 30.690 32.600 -1.062 0.000 1.427 23 M HN 0.158 nan 8.290 nan 0.000 0.489 24 D N 2.576 122.991 120.400 0.025 0.000 2.600 24 D HA 0.107 4.752 4.640 0.008 0.000 0.226 24 D C -0.689 175.665 176.300 0.091 0.000 1.119 24 D CA 0.243 54.287 54.000 0.073 0.000 1.051 24 D CB -0.493 40.333 40.800 0.044 0.000 1.106 24 D HN 0.311 nan 8.370 nan 0.000 0.491 25 N N 1.694 120.483 118.700 0.148 0.000 2.324 25 N HA 0.121 4.866 4.740 0.008 0.000 0.285 25 N C 0.583 176.097 175.510 0.006 0.000 1.076 25 N CA -0.648 52.442 53.050 0.066 0.000 0.864 25 N CB 1.028 39.548 38.487 0.054 0.000 1.632 25 N HN 0.027 nan 8.380 nan 0.000 0.478 26 N N 1.374 120.050 118.700 -0.040 0.000 2.184 26 N HA -0.201 4.544 4.740 0.008 0.000 0.190 26 N C 1.549 176.990 175.510 -0.115 0.000 1.011 26 N CA 0.881 53.899 53.050 -0.053 0.000 0.867 26 N CB -0.048 38.406 38.487 -0.054 0.000 0.993 26 N HN 0.516 nan 8.380 nan 0.000 0.433 27 I N 0.241 120.659 120.570 -0.253 0.000 2.700 27 I HA -0.206 3.969 4.170 0.008 0.000 0.261 27 I C 0.398 176.243 176.117 -0.452 0.000 1.219 27 I CA 1.200 62.260 61.300 -0.401 0.000 1.463 27 I CB -0.093 37.552 38.000 -0.592 0.000 1.092 27 I HN 0.125 nan 8.210 nan 0.000 0.452 28 Y N 0.200 120.468 120.300 -0.052 0.000 2.524 28 Y HA 0.357 4.909 4.550 0.004 0.000 0.266 28 Y C 0.298 176.200 175.900 0.004 0.000 1.180 28 Y CA -0.873 57.200 58.100 -0.045 0.000 1.244 28 Y CB -0.125 38.297 38.460 -0.063 0.000 1.125 28 Y HN -0.119 nan 8.280 nan 0.000 0.524 29 I N 2.518 123.144 120.570 0.093 0.000 2.306 29 I HA 0.266 4.441 4.170 0.008 0.000 0.288 29 I C -0.126 176.020 176.117 0.049 0.000 1.036 29 I CA -0.974 60.374 61.300 0.079 0.000 1.221 29 I CB 0.552 38.583 38.000 0.052 0.000 1.385 29 I HN -0.173 nan 8.210 nan 0.000 0.472 30 V N 2.106 122.055 119.914 0.060 0.000 2.604 30 V HA 0.928 5.053 4.120 0.008 0.000 0.305 30 V C 0.778 176.894 176.094 0.038 0.000 1.043 30 V CA -0.299 62.027 62.300 0.044 0.000 0.888 30 V CB 1.289 33.144 31.823 0.053 0.000 0.995 30 V HN 1.009 nan 8.190 nan 0.000 0.429 31 G N 2.150 110.966 108.800 0.027 0.000 2.179 31 G HA2 0.096 4.061 3.960 0.008 0.000 0.257 31 G HA3 0.096 4.061 3.960 0.008 0.000 0.257 31 G C 1.456 176.369 174.900 0.021 0.000 1.010 31 G CA 0.912 46.026 45.100 0.023 0.000 0.736 31 G HN 2.798 nan 8.290 nan 0.000 0.513 32 G N -2.361 106.452 108.800 0.023 0.000 2.234 32 G HA2 -0.211 3.754 3.960 0.008 0.000 0.260 32 G HA3 -0.211 3.754 3.960 0.008 0.000 0.260 32 G C 0.276 175.193 174.900 0.028 0.000 0.987 32 G CA 1.299 46.412 45.100 0.021 0.000 0.625 32 G HN 1.250 nan 8.290 nan 0.000 0.532 33 Q N -0.062 119.759 119.800 0.035 0.000 2.351 33 Q HA 0.543 4.888 4.340 0.008 0.000 0.273 33 Q C 0.970 177.010 176.000 0.066 0.000 1.077 33 Q CA -0.148 55.679 55.803 0.041 0.000 0.843 33 Q CB 1.571 30.326 28.738 0.028 0.000 1.367 33 Q HN 0.890 nan 8.270 nan 0.000 0.449 34 c N -0.181 118.468 118.600 0.081 0.000 2.642 34 c HA 0.269 4.844 4.570 0.008 0.000 0.420 34 c C 0.823 175.001 174.090 0.146 0.000 1.349 34 c CA -0.921 55.496 56.329 0.146 0.000 1.821 34 c CB -0.865 41.751 42.510 0.177 0.000 2.637 34 c HN 0.748 nan 8.230 nan 0.000 0.605 35 K N 2.645 123.166 120.400 0.202 0.000 2.469 35 K HA -0.001 4.323 4.320 0.008 0.000 0.274 35 K C 1.497 178.199 176.600 0.170 0.000 0.983 35 K CA -0.140 56.249 56.287 0.170 0.000 0.974 35 K CB 0.417 33.025 32.500 0.179 0.000 0.913 35 K HN 0.933 nan 8.250 nan 0.000 0.493 36 R N 2.187 122.748 120.500 0.102 0.000 2.066 36 R HA -0.041 4.304 4.340 0.008 0.000 0.232 36 R C 0.106 176.468 176.300 0.104 0.000 1.131 36 R CA 1.448 57.587 56.100 0.065 0.000 0.955 36 R CB 0.212 30.539 30.300 0.045 0.000 0.851 36 R HN 0.451 nan 8.270 nan 0.000 0.432 37 V N 0.256 120.228 119.914 0.096 0.000 2.932 37 V HA 0.428 4.553 4.120 0.008 0.000 0.307 37 V C -2.113 173.963 176.094 -0.031 0.000 1.147 37 V CA -0.891 61.447 62.300 0.063 0.000 0.951 37 V CB 2.098 33.949 31.823 0.046 0.000 1.031 37 V HN 0.457 nan 8.190 nan 0.000 0.426 38 N N 2.319 120.928 118.700 -0.152 0.000 2.425 38 N HA 0.597 5.342 4.740 0.008 0.000 0.289 38 N C -1.182 174.052 175.510 -0.459 0.000 1.074 38 N CA -0.246 52.592 53.050 -0.353 0.000 0.905 38 N CB 2.447 40.543 38.487 -0.652 0.000 1.586 38 N HN 0.698 nan 8.380 nan 0.000 0.490 39 T N 3.067 117.298 114.554 -0.538 0.000 2.799 39 T HA 0.439 4.794 4.350 0.008 0.000 0.286 39 T C -0.761 173.575 174.700 -0.607 0.000 0.973 39 T CA 0.038 61.795 62.100 -0.571 0.000 1.035 39 T CB 0.086 68.391 68.868 -0.939 0.000 0.932 39 T HN 0.245 nan 8.240 nan 0.000 0.469 40 F N 2.388 122.200 119.950 -0.230 0.000 2.436 40 F HA 0.536 5.068 4.527 0.009 0.000 0.340 40 F C 0.380 176.122 175.800 -0.096 0.000 1.113 40 F CA -1.097 56.811 58.000 -0.154 0.000 1.022 40 F CB 0.967 39.890 39.000 -0.129 0.000 1.128 40 F HN 0.348 nan 8.300 nan 0.000 0.466 41 I N 5.162 125.803 120.570 0.119 0.000 2.312 41 I HA 0.233 4.408 4.170 0.008 0.000 0.290 41 I C -0.542 175.693 176.117 0.197 0.000 1.008 41 I CA -0.612 60.782 61.300 0.158 0.000 1.226 41 I CB 0.899 38.981 38.000 0.137 0.000 1.371 41 I HN 0.296 nan 8.210 nan 0.000 0.468 42 I N 5.599 126.284 120.570 0.192 0.000 2.260 42 I HA 0.283 4.458 4.170 0.008 0.000 0.297 42 I C 0.428 176.655 176.117 0.183 0.000 1.143 42 I CA 0.566 61.954 61.300 0.146 0.000 1.271 42 I CB -0.606 37.449 38.000 0.093 0.000 1.461 42 I HN 0.555 nan 8.210 nan 0.000 0.530 43 S N 3.886 119.702 115.700 0.195 0.000 2.636 43 S HA 0.520 4.995 4.470 0.008 0.000 0.266 43 S C -0.489 174.229 174.600 0.196 0.000 1.147 43 S CA -0.491 57.845 58.200 0.226 0.000 0.815 43 S CB 1.413 64.859 63.200 0.410 0.000 1.119 43 S HN 0.610 nan 8.310 nan 0.000 0.470 44 S N 1.352 117.170 115.700 0.196 0.000 2.632 44 S HA 0.691 5.166 4.470 0.008 0.000 0.271 44 S C 1.402 176.150 174.600 0.246 0.000 1.260 44 S CA -0.074 58.232 58.200 0.178 0.000 1.010 44 S CB 1.102 64.391 63.200 0.147 0.000 0.965 44 S HN 1.365 nan 8.310 nan 0.000 0.534 45 A N 1.713 124.679 122.820 0.243 0.000 1.933 45 A HA -0.062 4.263 4.320 0.008 0.000 0.218 45 A C 2.387 180.243 177.584 0.454 0.000 1.175 45 A CA 2.127 54.389 52.037 0.375 0.000 0.628 45 A CB -1.926 17.264 19.000 0.316 0.000 0.814 45 A HN 1.155 nan 8.150 nan 0.000 0.444 46 T N -3.408 111.330 114.554 0.306 0.000 2.777 46 T HA -0.127 4.228 4.350 0.008 0.000 0.266 46 T C 1.791 176.614 174.700 0.206 0.000 1.040 46 T CA 2.050 64.288 62.100 0.230 0.000 1.141 46 T CB -1.003 67.960 68.868 0.158 0.000 0.868 46 T HN 0.305 nan 8.240 nan 0.000 0.444 47 T N 1.654 116.349 114.554 0.236 0.000 2.821 47 T HA 0.011 4.366 4.350 0.008 0.000 0.267 47 T C 2.093 177.029 174.700 0.393 0.000 1.046 47 T CA 1.134 63.393 62.100 0.265 0.000 1.139 47 T CB -0.451 68.566 68.868 0.248 0.000 0.871 47 T HN 0.273 nan 8.240 nan 0.000 0.454 48 V N 1.402 121.561 119.914 0.408 0.000 2.407 48 V HA -0.065 4.060 4.120 0.008 0.000 0.245 48 V C 2.440 178.635 176.094 0.168 0.000 1.041 48 V CA 1.371 63.847 62.300 0.294 0.000 1.040 48 V CB -0.470 31.556 31.823 0.339 0.000 0.671 48 V HN 0.409 nan 8.190 nan 0.000 0.455 49 K N 0.848 121.350 120.400 0.169 0.000 2.211 49 K HA -0.156 4.169 4.320 0.008 0.000 0.204 49 K C 2.029 178.544 176.600 -0.141 0.000 1.047 49 K CA 1.406 57.596 56.287 -0.163 0.000 0.935 49 K CB -0.299 32.024 32.500 -0.295 0.000 0.728 49 K HN 0.433 nan 8.250 nan 0.000 0.452 50 A N 1.108 123.926 122.820 -0.003 0.000 2.125 50 A HA -0.098 4.227 4.320 0.008 0.000 0.219 50 A C 1.876 179.458 177.584 -0.004 0.000 1.156 50 A CA 1.077 53.112 52.037 -0.004 0.000 0.671 50 A CB -0.543 18.494 19.000 0.061 0.000 0.794 50 A HN 0.375 nan 8.150 nan 0.000 0.459 51 I N -1.056 119.523 120.570 0.016 0.000 2.361 51 I HA -0.269 3.906 4.170 0.008 0.000 0.251 51 I C 1.671 177.746 176.117 -0.070 0.000 1.133 51 I CA 0.877 62.182 61.300 0.008 0.000 1.413 51 I CB -0.303 37.688 38.000 -0.013 0.000 1.073 51 I HN 0.339 nan 8.210 nan 0.000 0.424 52 c N 0.386 118.902 118.600 -0.140 0.000 2.697 52 c HA 0.108 4.683 4.570 0.008 0.000 0.267 52 c C 1.297 175.270 174.090 -0.194 0.000 1.278 52 c CA -0.253 55.965 56.329 -0.184 0.000 1.708 52 c CB -1.238 41.114 42.510 -0.263 0.000 1.860 52 c HN 0.331 nan 8.230 nan 0.000 0.589 53 T N 0.896 115.349 114.554 -0.168 0.000 2.871 53 T HA 0.373 4.728 4.350 0.008 0.000 0.296 53 T C 1.359 175.986 174.700 -0.122 0.000 0.998 53 T CA 1.521 63.525 62.100 -0.161 0.000 1.162 53 T CB 0.347 69.145 68.868 -0.117 0.000 0.947 53 T HN 0.767 nan 8.240 nan 0.000 0.536 54 G N 2.172 110.896 108.800 -0.127 0.000 2.179 54 G HA2 -0.236 3.729 3.960 0.008 0.000 0.260 54 G HA3 -0.236 3.729 3.960 0.008 0.000 0.260 54 G C 0.121 174.969 174.900 -0.088 0.000 0.977 54 G CA -0.041 45.003 45.100 -0.093 0.000 0.641 54 G HN 0.827 nan 8.290 nan 0.000 0.533 55 V N 2.327 122.176 119.914 -0.108 0.000 2.347 55 V HA 0.467 4.592 4.120 0.008 0.000 0.280 55 V C 1.444 177.482 176.094 -0.093 0.000 1.021 55 V CA -0.867 61.378 62.300 -0.092 0.000 0.847 55 V CB 1.384 33.150 31.823 -0.094 0.000 0.990 55 V HN 0.116 nan 8.190 nan 0.000 0.444 56 I N 2.807 123.337 120.570 -0.067 0.000 2.585 56 I HA 0.121 4.296 4.170 0.008 0.000 0.254 56 I C 0.828 176.922 176.117 -0.037 0.000 1.129 56 I CA 1.142 62.411 61.300 -0.052 0.000 1.455 56 I CB -0.335 37.642 38.000 -0.038 0.000 1.111 56 I HN 0.815 nan 8.210 nan 0.000 0.433 57 N N 0.930 119.608 118.700 -0.036 0.000 3.112 57 N HA 0.364 5.109 4.740 0.008 0.000 0.231 57 N C -1.157 174.336 175.510 -0.028 0.000 1.385 57 N CA -0.073 52.962 53.050 -0.026 0.000 0.790 57 N CB 0.932 39.410 38.487 -0.016 0.000 1.563 57 N HN 0.106 nan 8.380 nan 0.000 0.613 58 M N 1.727 121.307 119.600 -0.034 0.000 2.569 58 M HA 0.395 4.880 4.480 0.008 0.000 0.287 58 M C -1.763 174.513 176.300 -0.040 0.000 1.130 58 M CA -0.661 54.619 55.300 -0.033 0.000 0.885 58 M CB 1.324 33.901 32.600 -0.038 0.000 1.759 58 M HN 0.189 nan 8.290 nan 0.000 0.515 59 N N 2.109 120.789 118.700 -0.034 0.000 2.488 59 N HA 0.516 5.261 4.740 0.008 0.000 0.274 59 N C -1.451 174.026 175.510 -0.056 0.000 1.111 59 N CA -0.006 53.018 53.050 -0.043 0.000 0.974 59 N CB 1.577 40.045 38.487 -0.031 0.000 1.089 59 N HN 0.416 nan 8.380 nan 0.000 0.465 60 V N 2.834 122.704 119.914 -0.073 0.000 2.588 60 V HA 0.286 4.411 4.120 0.008 0.000 0.304 60 V C -0.227 175.828 176.094 -0.065 0.000 1.042 60 V CA -0.943 61.318 62.300 -0.065 0.000 0.877 60 V CB 2.092 33.877 31.823 -0.064 0.000 0.996 60 V HN 0.413 nan 8.190 nan 0.000 0.425 61 L N 5.476 126.670 121.223 -0.048 0.000 2.261 61 L HA 0.501 4.845 4.340 0.008 0.000 0.289 61 L C 0.847 177.727 176.870 0.016 0.000 1.059 61 L CA 0.346 55.168 54.840 -0.029 0.000 0.816 61 L CB 1.082 43.112 42.059 -0.048 0.000 1.191 61 L HN 0.893 nan 8.230 nan 0.000 0.431 62 S N 1.910 117.662 115.700 0.085 0.000 2.559 62 S HA -0.002 4.473 4.470 0.008 0.000 0.282 62 S C 1.172 175.898 174.600 0.210 0.000 1.336 62 S CA 0.199 58.512 58.200 0.188 0.000 1.037 62 S CB 0.231 63.648 63.200 0.361 0.000 0.853 62 S HN 0.833 nan 8.310 nan 0.000 0.523 63 T N -2.385 112.283 114.554 0.189 0.000 3.107 63 T HA 0.259 4.614 4.350 0.008 0.000 0.249 63 T C 0.614 175.487 174.700 0.289 0.000 1.096 63 T CA 0.270 62.455 62.100 0.142 0.000 1.012 63 T CB -0.742 68.167 68.868 0.067 0.000 0.977 63 T HN 0.980 nan 8.240 nan 0.000 0.527 64 T N -0.475 114.284 114.554 0.342 0.000 2.900 64 T HA 0.617 4.972 4.350 0.008 0.000 0.295 64 T C -0.444 174.307 174.700 0.085 0.000 1.044 64 T CA -1.161 61.048 62.100 0.181 0.000 0.995 64 T CB 2.106 70.957 68.868 -0.027 0.000 1.072 64 T HN 0.172 nan 8.240 nan 0.000 0.473 65 R N 0.875 121.242 120.500 -0.221 0.000 2.641 65 R HA 0.536 4.881 4.340 0.008 0.000 0.269 65 R C -0.961 175.167 176.300 -0.287 0.000 1.074 65 R CA -0.224 55.693 56.100 -0.305 0.000 1.133 65 R CB 0.392 30.442 30.300 -0.415 0.000 1.029 65 R HN 0.543 nan 8.270 nan 0.000 0.488 66 F N -0.131 119.795 119.950 -0.040 0.000 2.576 66 F HA 0.201 4.734 4.527 0.010 0.000 0.313 66 F C 0.282 176.096 175.800 0.023 0.000 1.078 66 F CA -0.776 57.242 58.000 0.030 0.000 0.921 66 F CB 1.908 40.967 39.000 0.098 0.000 1.232 66 F HN 0.327 nan 8.300 nan 0.000 0.459 67 Q N 3.605 123.515 119.800 0.183 0.000 2.295 67 Q HA 0.522 4.867 4.340 0.008 0.000 0.259 67 Q C -1.620 174.474 176.000 0.156 0.000 0.976 67 Q CA -0.148 55.725 55.803 0.117 0.000 0.923 67 Q CB 0.598 29.380 28.738 0.073 0.000 1.185 67 Q HN 0.644 nan 8.270 nan 0.000 0.410 68 L N 3.844 125.140 121.223 0.122 0.000 2.346 68 L HA 0.532 4.877 4.340 0.008 0.000 0.274 68 L C -0.515 176.401 176.870 0.076 0.000 1.007 68 L CA -0.753 54.153 54.840 0.110 0.000 0.818 68 L CB 1.987 44.117 42.059 0.119 0.000 1.284 68 L HN 0.680 nan 8.230 nan 0.000 0.424 69 N N 0.937 119.687 118.700 0.083 0.000 2.531 69 N HA 0.336 5.081 4.740 0.008 0.000 0.268 69 N C -1.250 174.318 175.510 0.097 0.000 1.023 69 N CA -0.442 52.654 53.050 0.076 0.000 0.896 69 N CB 2.039 40.560 38.487 0.057 0.000 1.233 69 N HN 0.529 nan 8.380 nan 0.000 0.512 70 T N 1.727 116.309 114.554 0.047 0.000 2.767 70 T HA 0.276 4.631 4.350 0.008 0.000 0.284 70 T C -0.102 174.623 174.700 0.041 0.000 0.973 70 T CA -0.139 61.968 62.100 0.011 0.000 0.996 70 T CB 0.495 69.359 68.868 -0.005 0.000 0.927 70 T HN 0.421 nan 8.240 nan 0.000 0.456 71 c N 3.876 122.497 118.600 0.034 0.000 2.273 71 c HA 0.650 5.225 4.570 0.008 0.000 0.328 71 c C 0.760 174.954 174.090 0.174 0.000 1.275 71 c CA -0.724 55.651 56.329 0.076 0.000 1.704 71 c CB 0.046 42.528 42.510 -0.047 0.000 2.326 71 c HN 0.850 nan 8.230 nan 0.000 0.517 72 T N 3.336 118.029 114.554 0.231 0.000 2.792 72 T HA 0.348 4.703 4.350 0.008 0.000 0.280 72 T C 0.020 174.752 174.700 0.054 0.000 0.990 72 T CA -0.468 61.732 62.100 0.166 0.000 0.960 72 T CB 0.863 69.770 68.868 0.064 0.000 0.939 72 T HN 0.685 nan 8.240 nan 0.000 0.439 73 R N 1.801 122.196 120.500 -0.174 0.000 2.585 73 R HA 0.095 4.440 4.340 0.008 0.000 0.275 73 R C 1.238 177.358 176.300 -0.299 0.000 1.018 73 R CA 0.671 56.397 56.100 -0.623 0.000 1.072 73 R CB 0.326 30.338 30.300 -0.481 0.000 0.953 73 R HN 0.864 nan 8.270 nan 0.000 0.419 74 T N -0.978 113.400 114.554 -0.293 0.000 2.990 74 T HA 0.123 4.478 4.350 0.008 0.000 0.250 74 T C 0.436 175.060 174.700 -0.127 0.000 1.041 74 T CA 0.111 62.122 62.100 -0.148 0.000 1.010 74 T CB 0.383 69.192 68.868 -0.098 0.000 1.003 74 T HN 0.382 nan 8.240 nan 0.000 0.499 75 S N -0.158 115.443 115.700 -0.165 0.000 2.543 75 S HA 0.569 5.044 4.470 0.008 0.000 0.274 75 S C -1.790 172.736 174.600 -0.123 0.000 1.149 75 S CA -0.973 57.160 58.200 -0.111 0.000 0.866 75 S CB 1.059 64.213 63.200 -0.077 0.000 1.111 75 S HN 0.355 nan 8.310 nan 0.000 0.457 76 I N 4.580 125.102 120.570 -0.080 0.000 2.287 76 I HA 0.324 4.499 4.170 0.008 0.000 0.290 76 I C 0.646 176.740 176.117 -0.038 0.000 1.069 76 I CA -0.152 61.111 61.300 -0.061 0.000 1.237 76 I CB 0.869 38.846 38.000 -0.039 0.000 1.418 76 I HN 0.781 nan 8.210 nan 0.000 0.481 77 T N 3.960 118.494 114.554 -0.033 0.000 2.883 77 T HA 0.628 4.983 4.350 0.008 0.000 0.284 77 T C -2.705 171.995 174.700 0.001 0.000 1.041 77 T CA -2.001 60.090 62.100 -0.015 0.000 1.007 77 T CB 1.758 70.616 68.868 -0.016 0.000 1.220 77 T HN 0.191 nan 8.240 nan 0.000 0.552 78 P HA 0.259 nan 4.420 nan 0.000 0.275 78 P C -0.429 176.885 177.300 0.025 0.000 1.228 78 P CA -0.567 62.541 63.100 0.015 0.000 0.786 78 P CB 0.507 32.214 31.700 0.011 0.000 0.927 79 R N 2.451 122.972 120.500 0.036 0.000 2.566 79 R HA 0.095 4.440 4.340 0.008 0.000 0.273 79 R C -1.467 174.859 176.300 0.042 0.000 0.981 79 R CA -0.591 55.540 56.100 0.051 0.000 1.091 79 R CB -0.748 29.584 30.300 0.052 0.000 0.924 79 R HN 0.485 nan 8.270 nan 0.000 0.411 80 P HA 0.199 nan 4.420 nan 0.000 0.294 80 P C -0.516 176.838 177.300 0.091 0.000 1.294 80 P CA -0.570 62.580 63.100 0.084 0.000 0.827 80 P CB 0.982 32.728 31.700 0.077 0.000 0.992 81 c N 4.688 123.367 118.600 0.132 0.000 2.595 81 c HA 0.381 4.956 4.570 0.008 0.000 0.384 81 c C -1.648 172.485 174.090 0.071 0.000 1.289 81 c CA -0.859 55.499 56.329 0.048 0.000 2.372 81 c CB 0.173 42.652 42.510 -0.052 0.000 2.593 81 c HN 0.542 nan 8.230 nan 0.000 0.639 82 P HA 0.353 nan 4.420 nan 0.000 0.288 82 P C -1.672 175.518 177.300 -0.183 0.000 1.267 82 P CA -0.014 63.072 63.100 -0.022 0.000 0.815 82 P CB 0.643 32.318 31.700 -0.043 0.000 0.989 83 Y N -0.109 120.179 120.300 -0.019 0.000 2.499 83 Y HA 0.353 4.906 4.550 0.006 0.000 0.347 83 Y C 0.880 176.768 175.900 -0.019 0.000 0.987 83 Y CA -0.318 57.768 58.100 -0.023 0.000 1.044 83 Y CB 2.248 40.688 38.460 -0.034 0.000 1.245 83 Y HN 0.347 nan 8.280 nan 0.000 0.461 84 S N 0.363 116.136 115.700 0.123 0.000 2.608 84 S HA 0.739 5.214 4.470 0.008 0.000 0.291 84 S C -0.476 174.174 174.600 0.085 0.000 1.146 84 S CA -0.773 57.471 58.200 0.072 0.000 1.043 84 S CB 1.851 65.071 63.200 0.034 0.000 1.037 84 S HN 0.524 nan 8.310 nan 0.000 0.520 85 S N 0.395 116.126 115.700 0.051 0.000 2.532 85 S HA 0.699 5.174 4.470 0.008 0.000 0.301 85 S C -0.780 173.838 174.600 0.031 0.000 1.083 85 S CA -0.913 57.311 58.200 0.039 0.000 1.025 85 S CB 0.952 64.163 63.200 0.018 0.000 1.056 85 S HN 0.858 nan 8.310 nan 0.000 0.494 86 R N 1.788 122.307 120.500 0.032 0.000 2.564 86 R HA 0.532 4.877 4.340 0.008 0.000 0.284 86 R C -1.311 175.007 176.300 0.031 0.000 1.031 86 R CA -0.443 55.675 56.100 0.030 0.000 0.904 86 R CB 1.576 31.896 30.300 0.034 0.000 1.199 86 R HN 0.776 nan 8.270 nan 0.000 0.443 87 T N 0.543 115.114 114.554 0.027 0.000 2.908 87 T HA 0.683 5.038 4.350 0.008 0.000 0.290 87 T C -0.726 173.993 174.700 0.032 0.000 1.034 87 T CA -0.686 61.432 62.100 0.029 0.000 1.010 87 T CB 1.864 70.743 68.868 0.019 0.000 1.068 87 T HN 0.761 nan 8.240 nan 0.000 0.481 88 E N 0.045 120.268 120.200 0.038 0.000 2.392 88 E HA 0.425 4.780 4.350 0.008 0.000 0.281 88 E C -1.790 174.832 176.600 0.038 0.000 1.088 88 E CA -1.116 55.304 56.400 0.034 0.000 0.850 88 E CB 0.948 30.673 29.700 0.042 0.000 1.267 88 E HN 0.493 nan 8.360 nan 0.000 0.438 89 T N 2.175 116.737 114.554 0.013 0.000 2.772 89 T HA 0.556 4.911 4.350 0.008 0.000 0.288 89 T C -0.855 173.816 174.700 -0.047 0.000 0.994 89 T CA -0.638 61.457 62.100 -0.007 0.000 0.951 89 T CB 0.555 69.398 68.868 -0.041 0.000 0.933 89 T HN 0.441 nan 8.240 nan 0.000 0.447 90 N N 1.118 119.801 118.700 -0.027 0.000 2.927 90 N HA 0.311 5.056 4.740 0.008 0.000 0.248 90 N C -1.629 173.858 175.510 -0.038 0.000 1.443 90 N CA -0.771 52.227 53.050 -0.088 0.000 0.870 90 N CB 1.200 39.715 38.487 0.047 0.000 1.444 90 N HN 0.360 nan 8.380 nan 0.000 0.519 91 Y N 0.915 121.298 120.300 0.138 0.000 2.397 91 Y HA 0.349 4.903 4.550 0.008 0.000 0.335 91 Y C 0.978 176.950 175.900 0.121 0.000 1.213 91 Y CA -0.211 57.984 58.100 0.158 0.000 1.391 91 Y CB 0.380 38.894 38.460 0.091 0.000 1.293 91 Y HN 0.264 nan 8.280 nan 0.000 0.557 92 I N -0.017 120.697 120.570 0.239 0.000 2.646 92 I HA 0.639 4.814 4.170 0.008 0.000 0.299 92 I C -1.084 174.965 176.117 -0.113 0.000 1.036 92 I CA -0.930 60.378 61.300 0.013 0.000 1.074 92 I CB 1.861 39.844 38.000 -0.028 0.000 1.258 92 I HN 0.593 nan 8.210 nan 0.000 0.430 93 c N 6.803 125.234 118.600 -0.282 0.000 2.295 93 c HA 0.858 5.433 4.570 0.008 0.000 0.331 93 c C 0.134 173.989 174.090 -0.392 0.000 1.280 93 c CA -0.099 56.074 56.329 -0.260 0.000 1.746 93 c CB 0.147 42.533 42.510 -0.207 0.000 2.328 93 c HN 0.749 nan 8.230 nan 0.000 0.521 94 V N 3.527 123.286 119.914 -0.257 0.000 3.040 94 V HA 0.683 4.808 4.120 0.008 0.000 0.312 94 V C -0.803 175.203 176.094 -0.147 0.000 1.115 94 V CA -0.893 61.261 62.300 -0.243 0.000 0.998 94 V CB 1.765 33.433 31.823 -0.257 0.000 1.042 94 V HN 0.825 nan 8.190 nan 0.000 0.433 95 K N 1.953 122.307 120.400 -0.078 0.000 2.258 95 K HA 0.570 4.895 4.320 0.008 0.000 0.284 95 K C -0.916 175.640 176.600 -0.074 0.000 1.051 95 K CA 0.059 56.336 56.287 -0.017 0.000 0.923 95 K CB 0.329 32.887 32.500 0.097 0.000 1.046 95 K HN 0.971 nan 8.250 nan 0.000 0.474 96 c N 4.576 123.131 118.600 -0.076 0.000 2.303 96 c HA 0.460 5.035 4.570 0.008 0.000 0.326 96 c C -0.616 173.441 174.090 -0.055 0.000 1.285 96 c CA -0.643 55.627 56.329 -0.098 0.000 1.675 96 c CB -0.084 42.356 42.510 -0.117 0.000 2.289 96 c HN 0.794 nan 8.230 nan 0.000 0.512 97 E N 2.523 122.704 120.200 -0.031 0.000 2.244 97 E HA 0.254 4.609 4.350 0.008 0.000 0.260 97 E C -0.562 176.060 176.600 0.036 0.000 0.884 97 E CA -0.385 56.020 56.400 0.008 0.000 0.777 97 E CB 0.897 30.620 29.700 0.039 0.000 1.197 97 E HN 0.675 nan 8.360 nan 0.000 0.416 98 N N 3.566 122.266 118.700 -0.000 0.000 2.735 98 N HA -0.246 4.499 4.740 0.008 0.000 0.248 98 N C -0.449 174.966 175.510 -0.157 0.000 1.083 98 N CA 1.458 54.506 53.050 -0.004 0.000 0.703 98 N CB -0.852 37.701 38.487 0.109 0.000 1.005 98 N HN 0.824 nan 8.380 nan 0.000 0.550 99 Q N -4.385 115.268 119.800 -0.246 0.000 2.374 99 Q HA -0.267 4.078 4.340 0.008 0.000 0.218 99 Q C -0.985 174.599 176.000 -0.694 0.000 0.691 99 Q CA 1.319 56.856 55.803 -0.444 0.000 1.340 99 Q CB -1.422 27.012 28.738 -0.507 0.000 1.498 99 Q HN 0.612 nan 8.270 nan 0.000 0.739 100 Y N -0.350 119.766 120.300 -0.306 0.000 2.393 100 Y HA 0.463 5.018 4.550 0.009 0.000 0.341 100 Y C -2.195 173.489 175.900 -0.361 0.000 0.988 100 Y CA -2.728 55.086 58.100 -0.477 0.000 1.078 100 Y CB 1.299 39.525 38.460 -0.390 0.000 1.203 100 Y HN -0.197 nan 8.280 nan 0.000 0.453 101 P HA 0.073 nan 4.420 nan 0.000 0.276 101 P C 0.253 177.364 177.300 -0.314 0.000 1.243 101 P CA 0.064 62.882 63.100 -0.470 0.000 0.768 101 P CB 0.869 32.092 31.700 -0.795 0.000 0.856 102 V N 0.247 120.074 119.914 -0.146 0.000 3.432 102 V HA 0.417 4.542 4.120 0.008 0.000 0.298 102 V C -0.117 176.191 176.094 0.357 0.000 1.464 102 V CA 0.203 62.593 62.300 0.151 0.000 1.046 102 V CB -0.721 31.192 31.823 0.150 0.000 0.887 102 V HN 0.522 nan 8.190 nan 0.000 0.441 103 H N -0.160 119.014 119.070 0.173 0.000 3.129 103 H HA 0.490 5.051 4.556 0.008 0.000 0.342 103 H C -1.876 173.649 175.328 0.328 0.000 1.092 103 H CA -0.968 55.276 56.048 0.326 0.000 1.310 103 H CB 1.642 31.499 29.762 0.159 0.000 1.932 103 H HN 0.146 nan 8.280 nan 0.000 0.507 104 F N 4.639 124.352 119.950 -0.395 0.000 2.438 104 F HA 0.497 5.028 4.527 0.007 0.000 0.360 104 F C 0.492 175.872 175.800 -0.700 0.000 1.118 104 F CA 0.466 58.206 58.000 -0.433 0.000 1.164 104 F CB 0.683 39.226 39.000 -0.762 0.000 1.131 104 F HN 0.722 nan 8.300 nan 0.000 0.527 105 A N 4.092 126.456 122.820 -0.761 0.000 2.169 105 A HA 0.652 4.977 4.320 0.008 0.000 0.210 105 A C 0.876 178.256 177.584 -0.340 0.000 1.168 105 A CA 0.636 52.435 52.037 -0.397 0.000 0.813 105 A CB -0.490 18.419 19.000 -0.153 0.000 0.861 105 A HN 1.103 nan 8.150 nan 0.000 0.481 106 G N -1.370 107.045 108.800 -0.642 0.000 2.321 106 G HA2 0.421 4.386 3.960 0.008 0.000 0.298 106 G HA3 0.421 4.386 3.960 0.008 0.000 0.298 106 G C -1.590 173.141 174.900 -0.281 0.000 1.385 106 G CA -0.725 44.191 45.100 -0.306 0.000 0.856 106 G HN 0.251 nan 8.290 nan 0.000 0.584 107 I N 0.934 121.493 120.570 -0.018 0.000 2.465 107 I HA 0.580 4.755 4.170 0.008 0.000 0.291 107 I C 1.221 177.385 176.117 0.079 0.000 1.014 107 I CA 0.393 61.738 61.300 0.075 0.000 1.093 107 I CB 1.759 39.859 38.000 0.168 0.000 1.267 107 I HN 1.701 nan 8.210 nan 0.000 0.431 108 G N 4.921 113.794 108.800 0.122 0.000 2.320 108 G HA2 -0.279 3.686 3.960 0.008 0.000 0.242 108 G HA3 -0.279 3.686 3.960 0.008 0.000 0.242 108 G C 0.180 175.134 174.900 0.091 0.000 1.033 108 G CA 0.650 45.839 45.100 0.148 0.000 0.620 108 G HN 0.839 nan 8.290 nan 0.000 0.517 109 R N -1.773 118.749 120.500 0.037 0.000 2.774 109 R HA 0.665 5.010 4.340 0.008 0.000 0.279 109 R C -0.698 175.582 176.300 -0.033 0.000 1.022 109 R CA -0.157 55.942 56.100 -0.003 0.000 0.855 109 R CB -0.094 30.206 30.300 0.000 0.000 1.279 109 R HN 0.465 nan 8.270 nan 0.000 0.485 110 c N 2.089 120.665 118.600 -0.041 0.000 2.382 110 c HA 0.738 5.313 4.570 0.008 0.000 0.363 110 c C -1.539 172.534 174.090 -0.029 0.000 1.213 110 c CA -0.651 55.647 56.329 -0.051 0.000 2.363 110 c CB 0.534 43.014 42.510 -0.050 0.000 2.397 110 c HN 0.782 nan 8.230 nan 0.000 0.573 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 111 P CB 0.000 31.707 31.700 0.012 0.000 0.726