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 2w4p_1_A DATA FIRST_RESID 3 DATA SEQUENCE GNTLISVDYE IFGKVQGVFF RKHTQAEGKK LGLVGWVQNT DRGTVQGQLQ DATA SEQUENCE GPISKVRHMQ EWLETRGSPK SHIDKANFNN EKVILKLDYS DFQIVG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.995 3.960 0.059 0.000 0.244 3 G C 0.000 174.906 174.900 0.010 0.000 0.946 3 G CA 0.000 45.106 45.100 0.010 0.000 0.502 4 N N 0.120 118.826 118.700 0.011 0.000 2.405 4 N HA 0.517 5.292 4.740 0.059 0.000 0.269 4 N C 0.441 175.958 175.510 0.012 0.000 1.249 4 N CA -0.455 52.601 53.050 0.011 0.000 0.974 4 N CB 0.706 39.199 38.487 0.010 0.000 1.204 4 N HN 0.335 nan 8.380 nan 0.000 0.565 5 T N 1.474 116.035 114.554 0.012 0.000 2.853 5 T HA 0.140 4.526 4.350 0.059 0.000 0.298 5 T C -0.094 174.616 174.700 0.016 0.000 0.978 5 T CA 0.188 62.296 62.100 0.014 0.000 1.152 5 T CB -0.211 68.664 68.868 0.012 0.000 0.914 5 T HN 0.165 nan 8.240 nan 0.000 0.539 6 L N 5.077 126.312 121.223 0.021 0.000 2.317 6 L HA 0.688 5.063 4.340 0.059 0.000 0.281 6 L C 0.220 177.107 176.870 0.029 0.000 1.024 6 L CA -1.007 53.849 54.840 0.027 0.000 0.810 6 L CB 1.213 43.292 42.059 0.032 0.000 1.240 6 L HN 0.634 nan 8.230 nan 0.000 0.427 7 I N -0.833 119.754 120.570 0.030 0.000 2.892 7 I HA 0.738 4.944 4.170 0.059 0.000 0.306 7 I C -0.531 175.613 176.117 0.045 0.000 1.078 7 I CA -0.485 60.834 61.300 0.032 0.000 1.032 7 I CB 2.307 40.318 38.000 0.018 0.000 1.229 7 I HN 0.462 nan 8.210 nan 0.000 0.435 8 S N 2.743 118.476 115.700 0.055 0.000 2.536 8 S HA 0.820 5.326 4.470 0.059 0.000 0.298 8 S C -1.298 173.343 174.600 0.067 0.000 1.083 8 S CA -0.536 57.707 58.200 0.072 0.000 0.995 8 S CB 1.946 65.205 63.200 0.100 0.000 1.058 8 S HN 0.732 nan 8.310 nan 0.000 0.488 9 V N 3.295 123.256 119.914 0.078 0.000 2.932 9 V HA 0.493 4.648 4.120 0.059 0.000 0.307 9 V C -1.784 174.400 176.094 0.150 0.000 1.147 9 V CA -0.778 61.587 62.300 0.107 0.000 0.951 9 V CB 2.308 34.173 31.823 0.070 0.000 1.031 9 V HN 0.979 nan 8.190 nan 0.000 0.426 10 D N 4.653 125.146 120.400 0.154 0.000 2.264 10 D HA 0.544 5.220 4.640 0.059 0.000 0.249 10 D C -0.940 175.505 176.300 0.242 0.000 1.070 10 D CA 0.621 54.674 54.000 0.088 0.000 0.912 10 D CB 1.163 41.996 40.800 0.054 0.000 1.193 10 D HN 0.642 nan 8.370 nan 0.000 0.427 11 Y N -1.705 118.613 120.300 0.030 0.000 2.524 11 Y HA 0.675 5.258 4.550 0.055 0.000 0.347 11 Y C -0.873 174.975 175.900 -0.086 0.000 1.005 11 Y CA -1.175 56.949 58.100 0.040 0.000 1.025 11 Y CB 1.604 40.182 38.460 0.198 0.000 1.275 11 Y HN 0.256 nan 8.280 nan 0.000 0.460 12 E N 3.577 123.783 120.200 0.010 0.000 2.263 12 E HA 0.538 4.923 4.350 0.059 0.000 0.268 12 E C -1.858 174.703 176.600 -0.065 0.000 0.884 12 E CA -0.827 55.519 56.400 -0.091 0.000 0.766 12 E CB 1.520 31.165 29.700 -0.092 0.000 1.196 12 E HN 0.679 nan 8.360 nan 0.000 0.416 13 I N 4.506 124.946 120.570 -0.216 0.000 2.433 13 I HA 0.380 4.585 4.170 0.059 0.000 0.292 13 I C -0.647 175.227 176.117 -0.406 0.000 1.001 13 I CA -0.642 60.559 61.300 -0.164 0.000 1.119 13 I CB 0.705 38.597 38.000 -0.180 0.000 1.289 13 I HN 0.516 nan 8.210 nan 0.000 0.438 14 F N 3.657 123.516 119.950 -0.152 0.000 2.436 14 F HA 0.775 5.337 4.527 0.058 0.000 0.340 14 F C 0.890 176.609 175.800 -0.134 0.000 1.113 14 F CA -0.036 57.884 58.000 -0.133 0.000 1.022 14 F CB 2.065 41.008 39.000 -0.095 0.000 1.128 14 F HN 0.693 nan 8.300 nan 0.000 0.466 15 G N 2.276 111.052 108.800 -0.039 0.000 2.356 15 G HA2 0.054 4.049 3.960 0.059 0.000 0.266 15 G HA3 0.054 4.049 3.960 0.059 0.000 0.266 15 G C -1.640 173.125 174.900 -0.224 0.000 1.312 15 G CA -1.237 43.804 45.100 -0.097 0.000 0.922 15 G HN 0.529 nan 8.290 nan 0.000 0.480 16 K N 0.711 120.847 120.400 -0.439 0.000 2.171 16 K HA 0.432 4.787 4.320 0.059 0.000 0.274 16 K C 0.965 177.410 176.600 -0.258 0.000 1.110 16 K CA 0.372 56.410 56.287 -0.416 0.000 0.952 16 K CB 0.023 32.100 32.500 -0.704 0.000 1.309 16 K HN 1.041 nan 8.250 nan 0.000 0.414 17 V N 0.262 120.043 119.914 -0.221 0.000 3.398 17 V HA 0.207 4.363 4.120 0.059 0.000 0.298 17 V C -0.043 175.953 176.094 -0.163 0.000 1.496 17 V CA -0.376 61.773 62.300 -0.252 0.000 1.044 17 V CB 0.036 31.474 31.823 -0.642 0.000 0.880 17 V HN 0.499 nan 8.190 nan 0.000 0.443 18 Q N 0.551 120.276 119.800 -0.125 0.000 2.348 18 Q HA 0.651 5.026 4.340 0.059 0.000 0.271 18 Q C 0.877 176.828 176.000 -0.082 0.000 1.067 18 Q CA -0.458 55.291 55.803 -0.090 0.000 0.839 18 Q CB 1.862 30.540 28.738 -0.102 0.000 1.354 18 Q HN 0.615 nan 8.270 nan 0.000 0.447 19 G N 0.257 108.990 108.800 -0.112 0.000 2.153 19 G HA2 -0.267 3.728 3.960 0.059 0.000 0.252 19 G HA3 -0.267 3.728 3.960 0.059 0.000 0.252 19 G C 0.351 175.152 174.900 -0.165 0.000 0.994 19 G CA 0.675 45.679 45.100 -0.161 0.000 0.698 19 G HN 0.729 nan 8.290 nan 0.000 0.521 20 V N -4.384 115.469 119.914 -0.102 0.000 3.078 20 V HA 0.611 4.766 4.120 0.059 0.000 0.344 20 V C 1.195 177.407 176.094 0.196 0.000 1.409 20 V CA 0.119 62.444 62.300 0.043 0.000 1.146 20 V CB -1.245 30.632 31.823 0.090 0.000 1.126 20 V HN 0.954 nan 8.190 nan 0.000 0.513 21 F N -1.583 118.453 119.950 0.144 0.000 3.100 21 F HA -0.292 4.249 4.527 0.023 0.000 0.283 21 F C 1.239 177.205 175.800 0.277 0.000 0.900 21 F CA 1.081 59.206 58.000 0.209 0.000 1.010 21 F CB -2.632 36.518 39.000 0.251 0.000 1.029 21 F HN 0.373 nan 8.300 nan 0.000 0.637 22 F N 0.565 120.632 119.950 0.196 0.000 2.095 22 F HA -0.200 4.335 4.527 0.014 0.000 0.298 22 F C 2.411 178.378 175.800 0.278 0.000 1.104 22 F CA 2.242 60.360 58.000 0.196 0.000 1.232 22 F CB -0.169 38.883 39.000 0.087 0.000 0.987 22 F HN -0.035 nan 8.300 nan 0.000 0.475 23 R N 0.164 120.956 120.500 0.486 0.000 2.073 23 R HA -0.178 4.197 4.340 0.059 0.000 0.234 23 R C 2.359 178.824 176.300 0.275 0.000 1.134 23 R CA 1.482 57.815 56.100 0.388 0.000 0.952 23 R CB -0.637 29.839 30.300 0.294 0.000 0.850 23 R HN 0.151 nan 8.270 nan 0.000 0.433 24 K N 0.634 121.189 120.400 0.259 0.000 2.074 24 K HA -0.220 4.136 4.320 0.059 0.000 0.209 24 K C 1.800 178.417 176.600 0.028 0.000 1.048 24 K CA 1.712 58.085 56.287 0.143 0.000 0.926 24 K CB -0.180 32.422 32.500 0.170 0.000 0.713 24 K HN 0.461 nan 8.250 nan 0.000 0.444 25 H N -0.567 118.549 119.070 0.077 0.000 2.470 25 H HA -0.010 4.599 4.556 0.088 0.000 0.289 25 H C 1.882 177.142 175.328 -0.113 0.000 1.033 25 H CA 1.447 57.513 56.048 0.030 0.000 1.331 25 H CB 0.304 30.149 29.762 0.138 0.000 1.414 25 H HN 0.293 nan 8.280 nan 0.000 0.545 26 T N 0.742 115.348 114.554 0.087 0.000 2.777 26 T HA -0.175 4.210 4.350 0.059 0.000 0.266 26 T C 2.028 176.427 174.700 -0.501 0.000 1.040 26 T CA 1.231 63.247 62.100 -0.140 0.000 1.141 26 T CB -0.090 68.944 68.868 0.276 0.000 0.868 26 T HN 0.410 nan 8.240 nan 0.000 0.444 27 Q N 0.757 120.366 119.800 -0.318 0.000 2.061 27 Q HA -0.133 4.243 4.340 0.059 0.000 0.204 27 Q C 2.496 178.167 176.000 -0.548 0.000 0.984 27 Q CA 1.615 57.117 55.803 -0.500 0.000 0.846 27 Q CB -0.325 28.366 28.738 -0.080 0.000 0.902 27 Q HN 0.527 nan 8.270 nan 0.000 0.421 28 A N 0.574 123.166 122.820 -0.380 0.000 1.877 28 A HA -0.246 4.109 4.320 0.059 0.000 0.216 28 A C 1.919 179.235 177.584 -0.448 0.000 1.186 28 A CA 1.849 53.678 52.037 -0.346 0.000 0.620 28 A CB -0.758 18.064 19.000 -0.296 0.000 0.822 28 A HN 0.507 nan 8.150 nan 0.000 0.443 29 E N -0.194 119.632 120.200 -0.623 0.000 2.072 29 E HA -0.030 4.356 4.350 0.059 0.000 0.191 29 E C 2.042 178.211 176.600 -0.719 0.000 0.985 29 E CA 1.438 57.365 56.400 -0.788 0.000 0.801 29 E CB -0.819 28.001 29.700 -1.465 0.000 0.750 29 E HN 0.421 nan 8.360 nan 0.000 0.452 30 G N 0.765 109.069 108.800 -0.827 0.000 2.476 30 G HA2 -0.342 3.653 3.960 0.059 0.000 0.218 30 G HA3 -0.342 3.653 3.960 0.059 0.000 0.218 30 G C 1.534 176.181 174.900 -0.421 0.000 1.164 30 G CA 1.218 45.891 45.100 -0.712 0.000 0.768 30 G HN 0.269 nan 8.290 nan 0.000 0.560 31 K N 0.156 120.307 120.400 -0.414 0.000 2.057 31 K HA -0.029 4.326 4.320 0.059 0.000 0.206 31 K C 2.458 178.942 176.600 -0.194 0.000 1.050 31 K CA 1.154 57.315 56.287 -0.210 0.000 0.935 31 K CB -0.142 32.254 32.500 -0.173 0.000 0.715 31 K HN 0.263 nan 8.250 nan 0.000 0.439 32 K N 1.262 121.508 120.400 -0.256 0.000 2.063 32 K HA -0.125 4.230 4.320 0.059 0.000 0.208 32 K C 1.653 178.126 176.600 -0.211 0.000 1.048 32 K CA 1.204 57.361 56.287 -0.218 0.000 0.928 32 K CB 0.006 32.355 32.500 -0.252 0.000 0.713 32 K HN 0.101 nan 8.250 nan 0.000 0.442 33 L N -0.151 120.907 121.223 -0.275 0.000 2.599 33 L HA 0.127 4.502 4.340 0.059 0.000 0.230 33 L C 0.936 177.716 176.870 -0.151 0.000 1.141 33 L CA 0.419 55.103 54.840 -0.260 0.000 0.877 33 L CB 0.091 41.914 42.059 -0.393 0.000 1.009 33 L HN 0.557 nan 8.230 nan 0.000 0.447 34 G N 0.717 109.450 108.800 -0.111 0.000 2.160 34 G HA2 -0.256 3.739 3.960 0.059 0.000 0.244 34 G HA3 -0.256 3.739 3.960 0.059 0.000 0.244 34 G C 0.036 174.932 174.900 -0.006 0.000 1.022 34 G CA -0.106 44.965 45.100 -0.048 0.000 0.741 34 G HN 0.241 nan 8.290 nan 0.000 0.508 35 L N -0.366 120.861 121.223 0.007 0.000 2.375 35 L HA 0.820 5.195 4.340 0.059 0.000 0.268 35 L C 1.024 178.031 176.870 0.229 0.000 1.058 35 L CA -1.219 53.681 54.840 0.100 0.000 0.803 35 L CB 1.609 43.734 42.059 0.110 0.000 1.212 35 L HN 0.246 nan 8.230 nan 0.000 0.451 36 V N -1.588 118.448 119.914 0.202 0.000 3.103 36 V HA 1.094 5.250 4.120 0.059 0.000 0.318 36 V C 0.078 176.082 176.094 -0.150 0.000 1.114 36 V CA 0.253 62.645 62.300 0.154 0.000 1.020 36 V CB 1.298 33.222 31.823 0.168 0.000 1.085 36 V HN 1.011 nan 8.190 nan 0.000 0.446 37 G N -0.101 108.354 108.800 -0.576 0.000 2.292 37 G HA2 0.253 4.248 3.960 0.059 0.000 0.194 37 G HA3 0.253 4.248 3.960 0.059 0.000 0.194 37 G C -1.399 172.766 174.900 -1.226 0.000 1.329 37 G CA -0.038 44.433 45.100 -1.049 0.000 1.100 37 G HN 2.064 nan 8.290 nan 0.000 0.470 38 W N -1.554 118.969 121.300 -1.294 0.000 3.059 38 W HA 0.763 5.458 4.660 0.059 0.000 0.329 38 W C -1.836 174.560 176.519 -0.204 0.000 1.246 38 W CA -0.583 56.344 57.345 -0.697 0.000 1.190 38 W CB 0.882 30.069 29.460 -0.455 0.000 1.423 38 W HN 1.274 nan 8.180 nan 0.000 0.571 39 V N 2.094 122.202 119.914 0.324 0.000 2.888 39 V HA 0.622 4.777 4.120 0.059 0.000 0.309 39 V C -1.076 175.235 176.094 0.361 0.000 1.114 39 V CA -0.429 62.061 62.300 0.317 0.000 0.940 39 V CB 2.139 34.277 31.823 0.524 0.000 1.021 39 V HN 0.790 nan 8.190 nan 0.000 0.426 40 Q N 3.833 123.791 119.800 0.264 0.000 2.534 40 Q HA 0.582 4.957 4.340 0.059 0.000 0.290 40 Q C -1.521 174.537 176.000 0.098 0.000 0.991 40 Q CA -1.041 54.886 55.803 0.207 0.000 0.783 40 Q CB 1.676 30.556 28.738 0.237 0.000 1.470 40 Q HN 0.579 nan 8.270 nan 0.000 0.406 41 N N 1.314 120.049 118.700 0.058 0.000 2.525 41 N HA 0.294 5.069 4.740 0.059 0.000 0.271 41 N C -0.570 174.929 175.510 -0.019 0.000 1.194 41 N CA 0.342 53.386 53.050 -0.011 0.000 0.964 41 N CB 1.509 39.988 38.487 -0.012 0.000 1.126 41 N HN 0.753 nan 8.380 nan 0.000 0.452 42 T N -2.619 111.895 114.554 -0.067 0.000 2.937 42 T HA 0.250 4.635 4.350 0.059 0.000 0.283 42 T C 0.815 175.478 174.700 -0.061 0.000 1.012 42 T CA -0.723 61.341 62.100 -0.060 0.000 0.997 42 T CB 1.107 69.918 68.868 -0.093 0.000 1.136 42 T HN 0.453 nan 8.240 nan 0.000 0.551 43 D N 0.168 120.541 120.400 -0.045 0.000 2.312 43 D HA -0.141 4.535 4.640 0.059 0.000 0.211 43 D C 1.486 177.758 176.300 -0.045 0.000 0.964 43 D CA 0.455 54.433 54.000 -0.038 0.000 0.877 43 D CB -0.290 40.495 40.800 -0.024 0.000 0.924 43 D HN 0.811 nan 8.370 nan 0.000 0.515 44 R N -0.147 120.316 120.500 -0.061 0.000 2.391 44 R HA 0.318 4.693 4.340 0.059 0.000 0.249 44 R C 1.240 177.481 176.300 -0.099 0.000 0.957 44 R CA 0.431 56.495 56.100 -0.061 0.000 1.093 44 R CB -0.530 29.747 30.300 -0.038 0.000 1.156 44 R HN 0.064 nan 8.270 nan 0.000 0.526 45 G N 0.757 109.489 108.800 -0.114 0.000 2.184 45 G HA2 -0.370 3.625 3.960 0.059 0.000 0.264 45 G HA3 -0.370 3.625 3.960 0.059 0.000 0.264 45 G C 0.299 175.066 174.900 -0.221 0.000 0.975 45 G CA 0.690 45.708 45.100 -0.136 0.000 0.642 45 G HN 0.656 nan 8.290 nan 0.000 0.536 46 T N -2.377 111.995 114.554 -0.303 0.000 2.862 46 T HA 0.722 5.107 4.350 0.059 0.000 0.276 46 T C 0.118 174.605 174.700 -0.355 0.000 0.974 46 T CA -0.288 61.538 62.100 -0.457 0.000 0.966 46 T CB 2.567 70.980 68.868 -0.758 0.000 1.072 46 T HN 0.742 nan 8.240 nan 0.000 0.538 47 V N 1.420 121.092 119.914 -0.403 0.000 2.513 47 V HA 0.589 4.745 4.120 0.059 0.000 0.299 47 V C -0.161 175.810 176.094 -0.205 0.000 1.035 47 V CA -0.657 61.483 62.300 -0.267 0.000 0.889 47 V CB 1.296 32.880 31.823 -0.399 0.000 0.988 47 V HN 1.012 nan 8.190 nan 0.000 0.440 48 Q N 2.107 121.788 119.800 -0.199 0.000 2.456 48 Q HA 0.783 5.158 4.340 0.059 0.000 0.283 48 Q C -0.479 174.980 176.000 -0.902 0.000 1.084 48 Q CA -0.125 55.404 55.803 -0.456 0.000 0.801 48 Q CB 2.738 31.330 28.738 -0.243 0.000 1.434 48 Q HN 0.968 nan 8.270 nan 0.000 0.419 49 G N 1.128 108.838 108.800 -1.816 0.000 2.341 49 G HA2 0.295 4.290 3.960 0.059 0.000 0.299 49 G HA3 0.295 4.290 3.960 0.059 0.000 0.299 49 G C -1.902 171.773 174.900 -2.041 0.000 1.274 49 G CA -0.605 43.007 45.100 -2.481 0.000 0.853 49 G HN 0.514 nan 8.290 nan 0.000 0.493 50 Q N -0.869 117.936 119.800 -1.658 0.000 2.423 50 Q HA 0.695 5.070 4.340 0.059 0.000 0.278 50 Q C -1.204 174.640 176.000 -0.259 0.000 1.097 50 Q CA -0.753 54.696 55.803 -0.592 0.000 0.809 50 Q CB 3.114 31.639 28.738 -0.355 0.000 1.391 50 Q HN 0.429 nan 8.270 nan 0.000 0.428 51 L N 1.608 122.838 121.223 0.011 0.000 2.362 51 L HA 0.539 4.915 4.340 0.059 0.000 0.275 51 L C -0.670 176.217 176.870 0.029 0.000 0.998 51 L CA -0.626 54.238 54.840 0.039 0.000 0.820 51 L CB 1.799 43.914 42.059 0.093 0.000 1.270 51 L HN 0.482 nan 8.230 nan 0.000 0.415 52 Q N 1.784 121.607 119.800 0.038 0.000 2.372 52 Q HA 0.832 5.207 4.340 0.059 0.000 0.273 52 Q C -0.408 175.633 176.000 0.068 0.000 1.078 52 Q CA -0.809 55.036 55.803 0.070 0.000 0.806 52 Q CB 3.339 32.151 28.738 0.123 0.000 1.332 52 Q HN 0.856 nan 8.270 nan 0.000 0.435 53 G N 1.402 110.234 108.800 0.053 0.000 2.343 53 G HA2 0.194 4.189 3.960 0.059 0.000 0.289 53 G HA3 0.194 4.189 3.960 0.059 0.000 0.289 53 G C -3.226 171.689 174.900 0.025 0.000 1.295 53 G CA -0.954 44.170 45.100 0.040 0.000 0.869 53 G HN 0.314 nan 8.290 nan 0.000 0.522 54 P HA 0.298 nan 4.420 nan 0.000 0.266 54 P C 1.166 178.470 177.300 0.007 0.000 1.195 54 P CA -0.267 62.840 63.100 0.011 0.000 0.768 54 P CB 0.583 32.288 31.700 0.008 0.000 0.838 55 I N 1.383 121.956 120.570 0.006 0.000 2.208 55 I HA -0.322 3.884 4.170 0.059 0.000 0.245 55 I C 2.231 178.348 176.117 0.000 0.000 1.097 55 I CA 2.289 63.589 61.300 -0.000 0.000 1.363 55 I CB -0.688 37.312 38.000 -0.000 0.000 1.051 55 I HN 0.413 nan 8.210 nan 0.000 0.413 56 S N 0.715 116.420 115.700 0.009 0.000 2.382 56 S HA -0.183 4.323 4.470 0.059 0.000 0.228 56 S C 1.947 176.570 174.600 0.039 0.000 1.027 56 S CA 0.946 59.159 58.200 0.022 0.000 0.991 56 S CB -0.309 62.905 63.200 0.024 0.000 0.823 56 S HN 0.326 nan 8.310 nan 0.000 0.469 57 K N 1.139 121.548 120.400 0.016 0.000 2.025 57 K HA 0.134 4.490 4.320 0.059 0.000 0.207 57 K C 2.134 178.720 176.600 -0.024 0.000 1.049 57 K CA 1.164 57.443 56.287 -0.013 0.000 0.933 57 K CB -0.741 31.737 32.500 -0.037 0.000 0.714 57 K HN 0.240 nan 8.250 nan 0.000 0.438 58 V N 1.432 121.335 119.914 -0.018 0.000 2.287 58 V HA -0.263 3.892 4.120 0.059 0.000 0.248 58 V C 2.301 178.367 176.094 -0.047 0.000 1.053 58 V CA 1.641 63.921 62.300 -0.033 0.000 1.027 58 V CB -0.417 31.387 31.823 -0.031 0.000 0.646 58 V HN 0.267 nan 8.190 nan 0.000 0.447 59 R N -0.572 119.911 120.500 -0.029 0.000 2.081 59 R HA -0.184 4.191 4.340 0.059 0.000 0.235 59 R C 2.230 178.556 176.300 0.044 0.000 1.131 59 R CA 2.044 58.123 56.100 -0.035 0.000 0.960 59 R CB -1.010 29.278 30.300 -0.019 0.000 0.856 59 R HN 0.784 nan 8.270 nan 0.000 0.436 60 H N -0.215 118.835 119.070 -0.034 0.000 2.319 60 H HA -0.147 4.443 4.556 0.056 0.000 0.299 60 H C 2.147 177.490 175.328 0.025 0.000 1.092 60 H CA 1.907 57.953 56.048 -0.004 0.000 1.302 60 H CB 0.068 29.820 29.762 -0.016 0.000 1.373 60 H HN -0.007 nan 8.280 nan 0.000 0.497 61 M N 0.971 120.643 119.600 0.121 0.000 2.213 61 M HA -0.161 4.354 4.480 0.059 0.000 0.263 61 M C 2.155 178.546 176.300 0.153 0.000 1.062 61 M CA 1.533 56.867 55.300 0.057 0.000 1.105 61 M CB -0.105 32.431 32.600 -0.106 0.000 1.385 61 M HN 0.376 nan 8.290 nan 0.000 0.417 62 Q N -0.329 119.493 119.800 0.037 0.000 2.084 62 Q HA -0.213 4.162 4.340 0.059 0.000 0.202 62 Q C 1.992 178.112 176.000 0.201 0.000 0.978 62 Q CA 1.955 57.751 55.803 -0.011 0.000 0.844 62 Q CB -0.296 28.150 28.738 -0.487 0.000 0.898 62 Q HN 0.653 nan 8.270 nan 0.000 0.426 63 E N -0.175 120.122 120.200 0.162 0.000 2.077 63 E HA -0.221 4.164 4.350 0.059 0.000 0.193 63 E C 1.573 178.303 176.600 0.215 0.000 0.989 63 E CA 0.955 57.454 56.400 0.164 0.000 0.800 63 E CB -0.221 29.537 29.700 0.097 0.000 0.746 63 E HN 0.418 nan 8.360 nan 0.000 0.452 64 W N 1.489 122.847 121.300 0.097 0.000 2.335 64 W HA -0.185 4.519 4.660 0.074 0.000 0.311 64 W C 1.746 178.305 176.519 0.067 0.000 1.213 64 W CA 1.415 58.801 57.345 0.068 0.000 1.274 64 W CB -0.167 29.323 29.460 0.050 0.000 1.148 64 W HN -0.028 nan 8.180 nan 0.000 0.498 65 L N 0.163 121.577 121.223 0.319 0.000 2.376 65 L HA -0.100 4.275 4.340 0.059 0.000 0.219 65 L C 2.158 179.120 176.870 0.152 0.000 1.133 65 L CA 1.166 56.147 54.840 0.235 0.000 0.816 65 L CB -0.583 41.672 42.059 0.326 0.000 0.933 65 L HN 0.050 nan 8.230 nan 0.000 0.449 66 E N -0.666 119.634 120.200 0.167 0.000 2.122 66 E HA -0.104 4.281 4.350 0.059 0.000 0.190 66 E C 1.889 178.510 176.600 0.035 0.000 0.977 66 E CA 1.617 58.090 56.400 0.120 0.000 0.820 66 E CB 0.236 30.041 29.700 0.175 0.000 0.770 66 E HN 0.520 nan 8.360 nan 0.000 0.462 67 T N -2.541 111.999 114.554 -0.024 0.000 2.955 67 T HA 0.267 4.653 4.350 0.059 0.000 0.251 67 T C 1.694 176.308 174.700 -0.144 0.000 1.002 67 T CA -0.312 61.755 62.100 -0.055 0.000 0.970 67 T CB 0.422 69.269 68.868 -0.034 0.000 1.091 67 T HN -0.119 nan 8.240 nan 0.000 0.495 68 R N 0.809 121.114 120.500 -0.325 0.000 2.207 68 R HA 0.594 4.969 4.340 0.059 0.000 0.180 68 R C 1.596 177.440 176.300 -0.759 0.000 1.445 68 R CA 0.562 56.341 56.100 -0.536 0.000 1.217 68 R CB -0.655 29.217 30.300 -0.713 0.000 1.135 68 R HN 0.426 nan 8.270 nan 0.000 0.481 69 G N 0.881 108.759 108.800 -1.535 0.000 2.578 69 G HA2 -0.351 3.644 3.960 0.059 0.000 0.275 69 G HA3 -0.351 3.644 3.960 0.059 0.000 0.275 69 G C -0.176 174.025 174.900 -1.165 0.000 1.271 69 G CA 0.052 44.055 45.100 -1.829 0.000 0.941 69 G HN 0.572 nan 8.290 nan 0.000 0.564 70 S N 0.759 115.942 115.700 -0.861 0.000 2.579 70 S HA 0.444 4.949 4.470 0.059 0.000 0.275 70 S C -0.915 173.444 174.600 -0.401 0.000 1.345 70 S CA -0.034 57.822 58.200 -0.574 0.000 1.031 70 S CB 1.467 64.412 63.200 -0.426 0.000 0.892 70 S HN 0.528 nan 8.310 nan 0.000 0.529 71 P HA -0.129 nan 4.420 nan 0.000 0.215 71 P C 0.927 178.167 177.300 -0.099 0.000 1.157 71 P CA 1.541 64.530 63.100 -0.185 0.000 0.874 71 P CB 0.034 31.654 31.700 -0.134 0.000 0.790 72 K N -0.425 119.939 120.400 -0.061 0.000 2.459 72 K HA 0.073 4.428 4.320 0.059 0.000 0.193 72 K C 0.928 177.552 176.600 0.039 0.000 1.030 72 K CA 0.217 56.514 56.287 0.017 0.000 1.026 72 K CB -0.188 32.347 32.500 0.058 0.000 0.809 72 K HN 0.244 nan 8.250 nan 0.000 0.504 73 S N 1.912 117.620 115.700 0.012 0.000 2.580 73 S HA 0.041 4.546 4.470 0.059 0.000 0.274 73 S C -0.170 174.464 174.600 0.056 0.000 1.329 73 S CA -0.748 57.476 58.200 0.040 0.000 1.036 73 S CB 0.395 63.711 63.200 0.193 0.000 0.919 73 S HN 0.327 nan 8.310 nan 0.000 0.515 74 H N 0.979 120.063 119.070 0.025 0.000 2.600 74 H HA 0.587 5.167 4.556 0.041 0.000 0.357 74 H C -1.360 173.979 175.328 0.019 0.000 1.106 74 H CA -1.136 54.915 56.048 0.004 0.000 1.193 74 H CB 0.729 30.487 29.762 -0.007 0.000 1.594 74 H HN 0.577 nan 8.280 nan 0.000 0.526 75 I N 3.217 123.853 120.570 0.110 0.000 2.336 75 I HA 0.038 4.244 4.170 0.059 0.000 0.292 75 I C 0.337 176.508 176.117 0.090 0.000 0.991 75 I CA -0.433 60.905 61.300 0.063 0.000 1.227 75 I CB 1.508 39.541 38.000 0.055 0.000 1.366 75 I HN 0.628 nan 8.210 nan 0.000 0.466 76 D N 3.710 124.161 120.400 0.085 0.000 2.149 76 D HA 0.017 4.692 4.640 0.059 0.000 0.206 76 D C 0.454 176.782 176.300 0.046 0.000 0.967 76 D CA 1.354 55.402 54.000 0.080 0.000 0.848 76 D CB 0.282 41.133 40.800 0.084 0.000 0.998 76 D HN 0.237 nan 8.370 nan 0.000 0.474 77 K N -0.532 119.907 120.400 0.065 0.000 2.557 77 K HA 0.599 4.954 4.320 0.059 0.000 0.261 77 K C -1.961 174.673 176.600 0.057 0.000 0.932 77 K CA -0.570 55.726 56.287 0.016 0.000 0.829 77 K CB 2.197 34.638 32.500 -0.099 0.000 1.358 77 K HN -0.112 nan 8.250 nan 0.000 0.430 78 A N 3.543 126.327 122.820 -0.060 0.000 2.273 78 A HA 0.574 4.929 4.320 0.059 0.000 0.315 78 A C -1.106 176.200 177.584 -0.463 0.000 1.256 78 A CA -0.738 51.151 52.037 -0.247 0.000 0.851 78 A CB 0.337 19.134 19.000 -0.337 0.000 1.172 78 A HN 0.642 nan 8.150 nan 0.000 0.508 79 N N 1.405 119.921 118.700 -0.306 0.000 2.434 79 N HA 0.583 5.359 4.740 0.059 0.000 0.272 79 N C -1.342 173.923 175.510 -0.408 0.000 1.040 79 N CA 0.187 53.087 53.050 -0.251 0.000 0.956 79 N CB 0.591 39.084 38.487 0.010 0.000 1.108 79 N HN 0.447 nan 8.380 nan 0.000 0.481 80 F N 1.638 121.658 119.950 0.116 0.000 2.469 80 F HA 0.482 5.044 4.527 0.059 0.000 0.332 80 F C 0.847 176.696 175.800 0.082 0.000 1.103 80 F CA -0.889 57.178 58.000 0.112 0.000 0.979 80 F CB 1.314 40.375 39.000 0.101 0.000 1.137 80 F HN 0.404 nan 8.300 nan 0.000 0.463 81 N N 0.786 119.645 118.700 0.265 0.000 2.934 81 N HA 0.271 5.046 4.740 0.059 0.000 0.253 81 N C -0.851 174.741 175.510 0.137 0.000 1.466 81 N CA -0.742 52.408 53.050 0.168 0.000 0.858 81 N CB 1.253 39.809 38.487 0.115 0.000 1.459 81 N HN 0.528 nan 8.380 nan 0.000 0.532 82 N N -0.290 118.472 118.700 0.102 0.000 2.735 82 N HA -0.195 4.581 4.740 0.059 0.000 0.248 82 N C -0.757 174.805 175.510 0.086 0.000 1.083 82 N CA 0.917 54.019 53.050 0.087 0.000 0.703 82 N CB -1.132 37.408 38.487 0.088 0.000 1.005 82 N HN 0.773 nan 8.380 nan 0.000 0.550 83 E N 1.346 121.597 120.200 0.084 0.000 2.406 83 E HA 0.063 4.449 4.350 0.059 0.000 0.258 83 E C 0.140 176.771 176.600 0.051 0.000 1.043 83 E CA 0.262 56.700 56.400 0.063 0.000 0.929 83 E CB 0.357 30.088 29.700 0.051 0.000 0.969 83 E HN 0.297 nan 8.360 nan 0.000 0.462 84 K N 1.372 121.802 120.400 0.049 0.000 2.527 84 K HA 0.378 4.733 4.320 0.059 0.000 0.260 84 K C -1.108 175.515 176.600 0.039 0.000 0.937 84 K CA -0.994 55.319 56.287 0.044 0.000 0.826 84 K CB 1.512 34.042 32.500 0.050 0.000 1.359 84 K HN 0.135 nan 8.250 nan 0.000 0.434 85 V N 3.407 123.340 119.914 0.032 0.000 2.637 85 V HA 0.206 4.362 4.120 0.059 0.000 0.296 85 V C 0.463 176.577 176.094 0.034 0.000 1.046 85 V CA -0.238 62.080 62.300 0.029 0.000 1.066 85 V CB 0.252 32.089 31.823 0.023 0.000 0.968 85 V HN 0.744 nan 8.190 nan 0.000 0.483 86 I N 2.395 122.986 120.570 0.035 0.000 2.740 86 I HA 0.458 4.663 4.170 0.059 0.000 0.303 86 I C 0.659 176.793 176.117 0.029 0.000 1.044 86 I CA -0.760 60.562 61.300 0.037 0.000 1.064 86 I CB 1.772 39.802 38.000 0.051 0.000 1.249 86 I HN 0.394 nan 8.210 nan 0.000 0.433 87 L N 2.979 124.217 121.223 0.024 0.000 2.072 87 L HA 0.133 4.508 4.340 0.059 0.000 0.205 87 L C 0.685 177.566 176.870 0.018 0.000 1.079 87 L CA 1.763 56.614 54.840 0.018 0.000 0.752 87 L CB -0.339 41.727 42.059 0.013 0.000 0.906 87 L HN 0.897 nan 8.230 nan 0.000 0.436 88 K N -2.244 118.169 120.400 0.021 0.000 2.579 88 K HA 0.352 4.707 4.320 0.059 0.000 0.284 88 K C -1.131 175.488 176.600 0.032 0.000 0.990 88 K CA -0.923 55.377 56.287 0.022 0.000 0.880 88 K CB 0.765 33.271 32.500 0.011 0.000 1.488 88 K HN -0.107 nan 8.250 nan 0.000 0.425 89 L N 1.619 122.867 121.223 0.041 0.000 2.485 89 L HA 0.034 4.410 4.340 0.059 0.000 0.275 89 L C 0.519 177.407 176.870 0.030 0.000 1.207 89 L CA -0.028 54.852 54.840 0.068 0.000 0.855 89 L CB 0.252 42.362 42.059 0.084 0.000 1.114 89 L HN 0.724 nan 8.230 nan 0.000 0.485 90 D N 0.713 121.136 120.400 0.037 0.000 2.354 90 D HA 0.056 4.731 4.640 0.059 0.000 0.209 90 D C -0.434 175.594 176.300 -0.453 0.000 1.015 90 D CA 0.853 54.745 54.000 -0.180 0.000 0.867 90 D CB 0.377 41.058 40.800 -0.199 0.000 0.933 90 D HN 0.301 nan 8.370 nan 0.000 0.520 91 Y N -0.443 119.876 120.300 0.031 0.000 2.499 91 Y HA 0.194 4.782 4.550 0.062 0.000 0.347 91 Y C 1.073 176.991 175.900 0.031 0.000 0.987 91 Y CA -0.832 57.286 58.100 0.030 0.000 1.044 91 Y CB 2.059 40.540 38.460 0.035 0.000 1.245 91 Y HN -0.273 nan 8.280 nan 0.000 0.461 92 S N -1.475 114.327 115.700 0.169 0.000 2.603 92 S HA 0.325 4.830 4.470 0.059 0.000 0.232 92 S C -0.407 174.269 174.600 0.127 0.000 1.016 92 S CA 0.016 58.283 58.200 0.112 0.000 0.976 92 S CB 0.334 63.571 63.200 0.062 0.000 0.921 92 S HN 0.728 nan 8.310 nan 0.000 0.516 93 D N -0.386 120.118 120.400 0.173 0.000 2.838 93 D HA 0.540 5.216 4.640 0.059 0.000 0.334 93 D C -2.225 174.201 176.300 0.209 0.000 1.315 93 D CA -0.643 53.461 54.000 0.173 0.000 0.917 93 D CB 0.972 41.858 40.800 0.144 0.000 1.435 93 D HN 0.002 nan 8.370 nan 0.000 0.517 94 F N 1.734 121.729 119.950 0.074 0.000 2.610 94 F HA 0.440 5.002 4.527 0.059 0.000 0.355 94 F C -0.797 175.050 175.800 0.079 0.000 1.140 94 F CA -0.279 57.756 58.000 0.059 0.000 1.037 94 F CB 1.115 40.121 39.000 0.010 0.000 1.287 94 F HN 0.190 nan 8.300 nan 0.000 0.457 95 Q N 5.032 124.987 119.800 0.258 0.000 2.226 95 Q HA 0.567 4.943 4.340 0.059 0.000 0.256 95 Q C -0.698 175.480 176.000 0.296 0.000 0.962 95 Q CA -0.999 54.950 55.803 0.244 0.000 0.887 95 Q CB 2.861 31.692 28.738 0.155 0.000 1.282 95 Q HN 0.556 nan 8.270 nan 0.000 0.449 96 I N 2.438 123.155 120.570 0.245 0.000 2.301 96 I HA 0.051 4.256 4.170 0.059 0.000 0.292 96 I C 0.826 177.044 176.117 0.168 0.000 1.046 96 I CA -0.199 61.241 61.300 0.234 0.000 1.282 96 I CB 0.831 38.949 38.000 0.196 0.000 1.409 96 I HN 0.501 nan 8.210 nan 0.000 0.484 97 V N 2.529 122.547 119.914 0.172 0.000 3.528 97 V HA 0.695 4.851 4.120 0.059 0.000 0.294 97 V C 0.504 176.629 176.094 0.052 0.000 1.404 97 V CA 0.237 62.586 62.300 0.082 0.000 1.065 97 V CB -0.070 31.758 31.823 0.008 0.000 0.904 97 V HN 0.828 nan 8.190 nan 0.000 0.435 98 G N 0.000 108.852 108.800 0.087 0.000 5.446 98 G HA2 0.000 3.995 3.960 0.059 0.000 0.244 98 G HA3 0.000 3.995 3.960 0.059 0.000 0.244 98 G CA 0.000 45.134 45.100 0.057 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925