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 1km8_1_A 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 0.000 175.657 175.510 0.244 0.000 1.280 2 N CA 0.000 53.143 53.050 0.155 0.000 0.885 2 N CB 0.000 38.533 38.487 0.077 0.000 1.341 3 W N 1.021 122.292 121.300 -0.047 0.000 2.335 3 W HA -0.170 4.486 4.660 -0.006 0.000 0.311 3 W C 1.769 178.324 176.519 0.059 0.000 1.213 3 W CA 2.333 59.658 57.345 -0.033 0.000 1.274 3 W CB -0.240 29.069 29.460 -0.253 0.000 1.148 3 W HN 0.753 nan 8.180 nan 0.000 0.498 4 A N 0.621 123.363 122.820 -0.129 0.000 1.883 4 A HA -0.237 4.075 4.320 -0.013 0.000 0.217 4 A C 1.854 179.331 177.584 -0.179 0.000 1.186 4 A CA 2.714 54.597 52.037 -0.257 0.000 0.624 4 A CB -1.361 17.559 19.000 -0.134 0.000 0.822 4 A HN 0.354 nan 8.150 nan 0.000 0.444 5 T N -1.060 113.463 114.554 -0.052 0.000 2.857 5 T HA -0.064 4.278 4.350 -0.013 0.000 0.266 5 T C 1.592 176.288 174.700 -0.006 0.000 1.048 5 T CA 1.283 63.358 62.100 -0.042 0.000 1.139 5 T CB -0.365 68.504 68.868 0.001 0.000 0.874 5 T HN 0.466 nan 8.240 nan 0.000 0.455 6 F N 2.174 122.107 119.950 -0.029 0.000 2.095 6 F HA -0.155 4.366 4.527 -0.011 0.000 0.298 6 F C 2.447 178.225 175.800 -0.036 0.000 1.104 6 F CA 1.409 59.467 58.000 0.096 0.000 1.232 6 F CB -0.413 38.742 39.000 0.259 0.000 0.987 6 F HN 0.120 nan 8.300 nan 0.000 0.475 7 Q N -0.227 119.552 119.800 -0.035 0.000 2.061 7 Q HA -0.297 4.035 4.340 -0.013 0.000 0.204 7 Q C 2.342 178.231 176.000 -0.186 0.000 0.984 7 Q CA 2.014 57.681 55.803 -0.226 0.000 0.846 7 Q CB -0.506 27.901 28.738 -0.552 0.000 0.902 7 Q HN 0.596 nan 8.270 nan 0.000 0.421 8 Q N 0.883 120.565 119.800 -0.197 0.000 2.084 8 Q HA -0.178 4.154 4.340 -0.013 0.000 0.202 8 Q C 1.706 177.590 176.000 -0.193 0.000 0.978 8 Q CA 1.309 57.008 55.803 -0.173 0.000 0.844 8 Q CB 0.187 28.814 28.738 -0.185 0.000 0.898 8 Q HN 0.220 nan 8.270 nan 0.000 0.426 9 K N -1.230 118.980 120.400 -0.318 0.000 2.116 9 K HA -0.077 4.235 4.320 -0.013 0.000 0.203 9 K C 1.704 177.914 176.600 -0.650 0.000 1.052 9 K CA 1.009 57.012 56.287 -0.472 0.000 0.952 9 K CB 0.159 32.239 32.500 -0.701 0.000 0.729 9 K HN 0.360 nan 8.250 nan 0.000 0.446 10 H N -0.961 117.859 119.070 -0.416 0.000 2.800 10 H HA 0.239 4.788 4.556 -0.012 0.000 0.257 10 H C 0.460 175.673 175.328 -0.191 0.000 0.967 10 H CA 0.023 55.754 56.048 -0.527 0.000 1.192 10 H CB 0.859 30.081 29.762 -0.901 0.000 1.441 10 H HN -0.023 nan 8.280 nan 0.000 0.461 11 I N 3.651 124.226 120.570 0.008 0.000 2.342 11 I HA 0.213 4.376 4.170 -0.013 0.000 0.291 11 I C 0.059 176.230 176.117 0.090 0.000 1.010 11 I CA -0.420 60.925 61.300 0.074 0.000 1.308 11 I CB 1.183 39.231 38.000 0.081 0.000 1.400 11 I HN 0.030 nan 8.210 nan 0.000 0.488 12 I N 2.533 123.161 120.570 0.095 0.000 2.647 12 I HA 0.461 4.623 4.170 -0.013 0.000 0.295 12 I C 0.253 176.395 176.117 0.043 0.000 1.078 12 I CA -0.844 60.482 61.300 0.044 0.000 1.048 12 I CB 1.904 39.894 38.000 -0.016 0.000 1.239 12 I HN 0.412 nan 8.210 nan 0.000 0.421 13 N N 2.179 120.895 118.700 0.028 0.000 2.300 13 N HA -0.031 4.701 4.740 -0.013 0.000 0.179 13 N C 0.579 176.106 175.510 0.027 0.000 1.016 13 N CA 1.394 54.467 53.050 0.038 0.000 0.876 13 N CB 0.232 38.737 38.487 0.030 0.000 0.979 13 N HN 0.889 nan 8.380 nan 0.000 0.432 14 T N -0.738 113.817 114.554 0.001 0.000 2.924 14 T HA 0.428 4.771 4.350 -0.013 0.000 0.291 14 T C -2.977 171.705 174.700 -0.030 0.000 1.045 14 T CA -1.996 60.099 62.100 -0.009 0.000 1.015 14 T CB 2.472 71.329 68.868 -0.018 0.000 1.103 14 T HN -0.151 nan 8.240 nan 0.000 0.496 15 P HA 0.432 nan 4.420 nan 0.000 0.276 15 P C -0.985 176.267 177.300 -0.081 0.000 1.243 15 P CA -0.365 62.708 63.100 -0.045 0.000 0.768 15 P CB 0.435 32.121 31.700 -0.023 0.000 0.856 16 I N 4.951 125.441 120.570 -0.133 0.000 2.466 16 I HA 0.176 4.339 4.170 -0.013 0.000 0.279 16 I C 1.383 177.392 176.117 -0.180 0.000 1.033 16 I CA -0.710 60.488 61.300 -0.170 0.000 1.123 16 I CB 1.616 39.464 38.000 -0.252 0.000 1.237 16 I HN 0.159 nan 8.210 nan 0.000 0.460 17 I N 2.743 123.244 120.570 -0.116 0.000 2.876 17 I HA -0.047 4.115 4.170 -0.013 0.000 0.264 17 I C 1.303 177.364 176.117 -0.093 0.000 1.204 17 I CA 0.799 62.045 61.300 -0.089 0.000 1.485 17 I CB -0.738 37.231 38.000 -0.051 0.000 1.103 17 I HN 0.564 nan 8.210 nan 0.000 0.446 18 N N 1.669 120.307 118.700 -0.104 0.000 2.434 18 N HA -0.028 4.704 4.740 -0.013 0.000 0.273 18 N C 1.077 176.511 175.510 -0.126 0.000 1.210 18 N CA 0.124 53.120 53.050 -0.089 0.000 0.992 18 N CB 0.395 38.837 38.487 -0.075 0.000 1.355 18 N HN 0.112 nan 8.380 nan 0.000 0.495 19 c N 2.617 121.156 118.600 -0.102 0.000 2.422 19 c HA -0.090 4.473 4.570 -0.013 0.000 0.279 19 c C 2.185 176.183 174.090 -0.154 0.000 1.305 19 c CA 0.515 56.758 56.329 -0.144 0.000 1.757 19 c CB -1.185 41.294 42.510 -0.053 0.000 1.962 19 c HN 0.751 nan 8.230 nan 0.000 0.499 20 N N 0.468 119.147 118.700 -0.035 0.000 2.120 20 N HA -0.150 4.583 4.740 -0.013 0.000 0.188 20 N C 1.789 177.283 175.510 -0.026 0.000 1.024 20 N CA 2.041 55.105 53.050 0.024 0.000 0.852 20 N CB -0.174 38.342 38.487 0.049 0.000 1.003 20 N HN 0.712 nan 8.380 nan 0.000 0.424 21 T N -1.141 113.377 114.554 -0.061 0.000 2.937 21 T HA 0.072 4.414 4.350 -0.013 0.000 0.260 21 T C 1.832 176.480 174.700 -0.086 0.000 1.051 21 T CA 0.202 62.266 62.100 -0.059 0.000 1.141 21 T CB -0.221 68.611 68.868 -0.060 0.000 0.879 21 T HN 0.165 nan 8.240 nan 0.000 0.459 22 I N -0.101 120.374 120.570 -0.157 0.000 2.617 22 I HA 0.027 4.189 4.170 -0.013 0.000 0.256 22 I C 1.751 177.806 176.117 -0.103 0.000 1.167 22 I CA 0.837 62.023 61.300 -0.190 0.000 1.469 22 I CB -0.033 37.703 38.000 -0.441 0.000 1.098 22 I HN 0.143 nan 8.210 nan 0.000 0.436 23 M N -0.356 119.107 119.600 -0.228 0.000 2.558 23 M HA 0.012 4.484 4.480 -0.013 0.000 0.255 23 M C 0.373 176.663 176.300 -0.015 0.000 1.113 23 M CA 0.598 55.685 55.300 -0.354 0.000 1.097 23 M CB -1.216 30.795 32.600 -0.981 0.000 1.426 23 M HN 0.071 nan 8.290 nan 0.000 0.488 24 D N 2.329 122.744 120.400 0.026 0.000 2.551 24 D HA 0.147 4.779 4.640 -0.013 0.000 0.223 24 D C -0.752 175.605 176.300 0.095 0.000 1.144 24 D CA 0.242 54.288 54.000 0.076 0.000 1.025 24 D CB -0.412 40.414 40.800 0.043 0.000 1.085 24 D HN 0.209 nan 8.370 nan 0.000 0.506 25 N N 1.431 120.226 118.700 0.157 0.000 2.308 25 N HA 0.188 4.920 4.740 -0.013 0.000 0.283 25 N C 0.408 175.920 175.510 0.004 0.000 1.105 25 N CA -0.686 52.403 53.050 0.064 0.000 0.840 25 N CB 0.964 39.472 38.487 0.035 0.000 1.633 25 N HN -0.139 nan 8.380 nan 0.000 0.476 26 N N 1.362 120.033 118.700 -0.048 0.000 2.192 26 N HA -0.116 4.616 4.740 -0.013 0.000 0.188 26 N C 1.316 176.752 175.510 -0.123 0.000 1.013 26 N CA 0.819 53.834 53.050 -0.058 0.000 0.863 26 N CB -0.106 38.347 38.487 -0.057 0.000 0.990 26 N HN 0.603 nan 8.380 nan 0.000 0.430 27 I N -0.447 119.961 120.570 -0.270 0.000 2.700 27 I HA -0.227 3.936 4.170 -0.013 0.000 0.261 27 I C 0.190 176.044 176.117 -0.438 0.000 1.219 27 I CA 1.055 62.113 61.300 -0.403 0.000 1.463 27 I CB 0.051 37.698 38.000 -0.588 0.000 1.092 27 I HN 0.150 nan 8.210 nan 0.000 0.452 28 Y N 0.389 120.656 120.300 -0.054 0.000 2.625 28 Y HA 0.312 4.854 4.550 -0.014 0.000 0.285 28 Y C 0.141 176.040 175.900 -0.002 0.000 1.168 28 Y CA -0.685 57.387 58.100 -0.047 0.000 1.250 28 Y CB -0.004 38.422 38.460 -0.058 0.000 1.130 28 Y HN -0.059 nan 8.280 nan 0.000 0.526 29 I N 1.836 122.458 120.570 0.086 0.000 2.377 29 I HA 0.194 4.356 4.170 -0.013 0.000 0.282 29 I C -0.296 175.849 176.117 0.048 0.000 1.091 29 I CA -0.674 60.668 61.300 0.071 0.000 1.207 29 I CB 0.157 38.182 38.000 0.042 0.000 1.429 29 I HN -0.229 nan 8.210 nan 0.000 0.491 30 V N 4.165 124.116 119.914 0.062 0.000 2.383 30 V HA 0.557 4.669 4.120 -0.013 0.000 0.275 30 V C 1.125 177.242 176.094 0.039 0.000 1.036 30 V CA -0.454 61.875 62.300 0.047 0.000 0.889 30 V CB 1.029 32.888 31.823 0.059 0.000 0.985 30 V HN 0.984 nan 8.190 nan 0.000 0.459 31 G N 3.928 112.745 108.800 0.028 0.000 2.314 31 G HA2 0.066 4.018 3.960 -0.013 0.000 0.292 31 G HA3 0.066 4.018 3.960 -0.013 0.000 0.292 31 G C 1.184 176.097 174.900 0.021 0.000 1.059 31 G CA 0.623 45.737 45.100 0.023 0.000 0.982 31 G HN 2.129 nan 8.290 nan 0.000 0.505 32 G N -1.210 107.602 108.800 0.021 0.000 2.480 32 G HA2 -0.268 3.684 3.960 -0.013 0.000 0.246 32 G HA3 -0.268 3.684 3.960 -0.013 0.000 0.246 32 G C 0.740 175.655 174.900 0.025 0.000 1.073 32 G CA 1.797 46.909 45.100 0.019 0.000 0.643 32 G HN 1.982 nan 8.290 nan 0.000 0.525 33 Q N 0.415 120.233 119.800 0.029 0.000 2.195 33 Q HA 0.602 4.935 4.340 -0.013 0.000 0.250 33 Q C 0.903 176.937 176.000 0.057 0.000 0.988 33 Q CA -0.617 55.206 55.803 0.033 0.000 0.911 33 Q CB 1.213 29.963 28.738 0.021 0.000 1.258 33 Q HN 0.894 nan 8.270 nan 0.000 0.475 34 c N -0.155 118.486 118.600 0.068 0.000 2.653 34 c HA 0.335 4.897 4.570 -0.013 0.000 0.421 34 c C 0.524 174.693 174.090 0.131 0.000 1.334 34 c CA -0.888 55.517 56.329 0.127 0.000 1.885 34 c CB -0.688 41.914 42.510 0.154 0.000 2.645 34 c HN 0.920 nan 8.230 nan 0.000 0.601 35 K N 1.812 122.319 120.400 0.178 0.000 2.527 35 K HA 0.218 4.530 4.320 -0.013 0.000 0.278 35 K C 1.539 178.234 176.600 0.158 0.000 0.981 35 K CA 0.821 57.197 56.287 0.148 0.000 1.009 35 K CB 0.496 33.084 32.500 0.147 0.000 0.895 35 K HN 0.913 nan 8.250 nan 0.000 0.493 36 R N 2.845 123.399 120.500 0.091 0.000 2.066 36 R HA 0.027 4.359 4.340 -0.013 0.000 0.232 36 R C 0.642 177.001 176.300 0.098 0.000 1.131 36 R CA 1.850 57.985 56.100 0.059 0.000 0.955 36 R CB -0.474 29.846 30.300 0.034 0.000 0.851 36 R HN 0.431 nan 8.270 nan 0.000 0.432 37 V N 0.050 120.010 119.914 0.077 0.000 3.012 37 V HA 0.469 4.581 4.120 -0.013 0.000 0.307 37 V C -1.505 174.551 176.094 -0.063 0.000 1.166 37 V CA -1.092 61.231 62.300 0.040 0.000 0.974 37 V CB 2.243 34.084 31.823 0.030 0.000 1.040 37 V HN 0.666 nan 8.190 nan 0.000 0.428 38 N N 0.884 119.476 118.700 -0.181 0.000 2.406 38 N HA 0.360 5.092 4.740 -0.013 0.000 0.283 38 N C -1.453 173.760 175.510 -0.494 0.000 1.074 38 N CA -0.245 52.569 53.050 -0.394 0.000 0.916 38 N CB 2.598 40.684 38.487 -0.668 0.000 1.639 38 N HN 0.668 nan 8.380 nan 0.000 0.485 39 T N 3.254 117.455 114.554 -0.588 0.000 2.794 39 T HA 0.476 4.819 4.350 -0.013 0.000 0.280 39 T C -0.509 173.785 174.700 -0.675 0.000 0.987 39 T CA -0.144 61.599 62.100 -0.594 0.000 0.993 39 T CB 0.266 68.677 68.868 -0.763 0.000 0.939 39 T HN 0.225 nan 8.240 nan 0.000 0.449 40 F N 2.439 122.241 119.950 -0.248 0.000 2.404 40 F HA 0.552 5.070 4.527 -0.014 0.000 0.339 40 F C 0.435 176.146 175.800 -0.148 0.000 1.105 40 F CA -1.142 56.748 58.000 -0.183 0.000 1.087 40 F CB 0.913 39.824 39.000 -0.148 0.000 1.143 40 F HN 0.347 nan 8.300 nan 0.000 0.491 41 I N 4.830 125.430 120.570 0.049 0.000 2.330 41 I HA 0.270 4.433 4.170 -0.013 0.000 0.289 41 I C -0.795 175.371 176.117 0.082 0.000 1.001 41 I CA -0.635 60.672 61.300 0.013 0.000 1.193 41 I CB 1.149 39.083 38.000 -0.109 0.000 1.345 41 I HN 0.327 nan 8.210 nan 0.000 0.461 42 I N 6.222 126.860 120.570 0.114 0.000 2.278 42 I HA 0.280 4.442 4.170 -0.013 0.000 0.296 42 I C 0.420 176.637 176.117 0.168 0.000 1.121 42 I CA 0.739 62.107 61.300 0.113 0.000 1.267 42 I CB 0.183 38.235 38.000 0.086 0.000 1.447 42 I HN 0.556 nan 8.210 nan 0.000 0.509 43 S N 3.524 119.320 115.700 0.160 0.000 2.627 43 S HA 0.554 5.016 4.470 -0.013 0.000 0.268 43 S C -0.549 174.158 174.600 0.178 0.000 1.130 43 S CA -0.584 57.745 58.200 0.216 0.000 0.819 43 S CB 0.815 64.234 63.200 0.367 0.000 1.100 43 S HN 0.550 nan 8.310 nan 0.000 0.465 44 S N 1.688 117.501 115.700 0.188 0.000 2.585 44 S HA 0.613 5.076 4.470 -0.013 0.000 0.273 44 S C 1.462 176.193 174.600 0.219 0.000 1.339 44 S CA -0.046 58.254 58.200 0.168 0.000 1.028 44 S CB 0.991 64.280 63.200 0.148 0.000 0.906 44 S HN 1.506 nan 8.310 nan 0.000 0.528 45 A N 2.263 125.219 122.820 0.227 0.000 1.969 45 A HA 0.017 4.329 4.320 -0.013 0.000 0.218 45 A C 2.212 180.035 177.584 0.398 0.000 1.169 45 A CA 1.779 54.027 52.037 0.351 0.000 0.635 45 A CB -1.750 17.446 19.000 0.327 0.000 0.810 45 A HN 0.896 nan 8.150 nan 0.000 0.445 46 T N -0.025 114.694 114.554 0.275 0.000 2.720 46 T HA -0.144 4.199 4.350 -0.013 0.000 0.268 46 T C 1.951 176.754 174.700 0.172 0.000 1.037 46 T CA 2.078 64.299 62.100 0.201 0.000 1.144 46 T CB -0.550 68.404 68.868 0.144 0.000 0.864 46 T HN 0.545 nan 8.240 nan 0.000 0.444 47 T N 1.546 116.227 114.554 0.211 0.000 2.867 47 T HA -0.020 4.322 4.350 -0.013 0.000 0.268 47 T C 2.147 177.038 174.700 0.317 0.000 1.057 47 T CA 0.615 62.858 62.100 0.240 0.000 1.136 47 T CB -0.323 68.714 68.868 0.281 0.000 0.874 47 T HN 0.172 nan 8.240 nan 0.000 0.466 48 V N 1.471 121.575 119.914 0.318 0.000 2.379 48 V HA -0.084 4.028 4.120 -0.013 0.000 0.245 48 V C 2.473 178.632 176.094 0.110 0.000 1.044 48 V CA 1.381 63.830 62.300 0.248 0.000 1.036 48 V CB -0.456 31.540 31.823 0.289 0.000 0.664 48 V HN 0.415 nan 8.190 nan 0.000 0.453 49 K N 0.738 121.157 120.400 0.031 0.000 2.147 49 K HA -0.153 4.160 4.320 -0.013 0.000 0.205 49 K C 2.048 178.526 176.600 -0.203 0.000 1.049 49 K CA 1.469 57.562 56.287 -0.323 0.000 0.936 49 K CB -0.286 31.977 32.500 -0.394 0.000 0.722 49 K HN 0.432 nan 8.250 nan 0.000 0.446 50 A N 1.120 123.908 122.820 -0.053 0.000 2.125 50 A HA -0.080 4.233 4.320 -0.013 0.000 0.219 50 A C 1.867 179.437 177.584 -0.023 0.000 1.156 50 A CA 0.920 52.934 52.037 -0.038 0.000 0.671 50 A CB -0.531 18.483 19.000 0.022 0.000 0.794 50 A HN 0.360 nan 8.150 nan 0.000 0.459 51 I N -0.953 119.623 120.570 0.010 0.000 2.361 51 I HA -0.287 3.876 4.170 -0.013 0.000 0.251 51 I C 1.493 177.580 176.117 -0.050 0.000 1.133 51 I CA 0.921 62.236 61.300 0.025 0.000 1.413 51 I CB -0.239 37.798 38.000 0.062 0.000 1.073 51 I HN 0.348 nan 8.210 nan 0.000 0.424 52 c N 0.459 118.987 118.600 -0.119 0.000 2.754 52 c HA 0.131 4.693 4.570 -0.013 0.000 0.276 52 c C 1.219 175.209 174.090 -0.166 0.000 1.264 52 c CA -0.374 55.865 56.329 -0.151 0.000 1.700 52 c CB -1.464 40.921 42.510 -0.209 0.000 1.885 52 c HN 0.308 nan 8.230 nan 0.000 0.607 53 T N 1.139 115.605 114.554 -0.146 0.000 2.831 53 T HA 0.353 4.696 4.350 -0.013 0.000 0.291 53 T C 1.373 176.005 174.700 -0.112 0.000 0.981 53 T CA 1.666 63.680 62.100 -0.142 0.000 1.174 53 T CB 0.230 69.035 68.868 -0.105 0.000 0.929 53 T HN 0.803 nan 8.240 nan 0.000 0.532 54 G N 2.422 111.150 108.800 -0.119 0.000 2.162 54 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.260 54 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.260 54 G C 0.143 174.995 174.900 -0.080 0.000 0.976 54 G CA 0.004 45.050 45.100 -0.089 0.000 0.655 54 G HN 0.790 nan 8.290 nan 0.000 0.533 55 V N 2.213 122.070 119.914 -0.094 0.000 2.370 55 V HA 0.432 4.544 4.120 -0.013 0.000 0.283 55 V C 1.456 177.506 176.094 -0.073 0.000 1.023 55 V CA -0.862 61.393 62.300 -0.075 0.000 0.857 55 V CB 1.390 33.169 31.823 -0.073 0.000 0.985 55 V HN 0.115 nan 8.190 nan 0.000 0.443 56 I N 2.858 123.398 120.570 -0.051 0.000 2.400 56 I HA 0.110 4.272 4.170 -0.013 0.000 0.248 56 I C 0.869 176.972 176.117 -0.023 0.000 1.109 56 I CA 1.173 62.451 61.300 -0.037 0.000 1.425 56 I CB -0.459 37.524 38.000 -0.028 0.000 1.094 56 I HN 0.775 nan 8.210 nan 0.000 0.425 57 N N 1.207 119.894 118.700 -0.021 0.000 2.969 57 N HA 0.400 5.132 4.740 -0.013 0.000 0.230 57 N C -0.980 174.522 175.510 -0.013 0.000 1.397 57 N CA -0.193 52.850 53.050 -0.012 0.000 0.762 57 N CB 0.610 39.094 38.487 -0.006 0.000 1.495 57 N HN 0.224 nan 8.380 nan 0.000 0.583 58 M N -0.572 119.020 119.600 -0.014 0.000 2.822 58 M HA 0.392 4.864 4.480 -0.013 0.000 0.275 58 M C -1.863 174.429 176.300 -0.013 0.000 1.084 58 M CA -0.859 54.434 55.300 -0.012 0.000 0.814 58 M CB 0.926 33.515 32.600 -0.017 0.000 1.693 58 M HN 0.049 nan 8.290 nan 0.000 0.531 59 N N 0.603 119.298 118.700 -0.008 0.000 2.513 59 N HA 0.539 5.271 4.740 -0.013 0.000 0.268 59 N C -1.381 174.114 175.510 -0.024 0.000 1.180 59 N CA -0.354 52.690 53.050 -0.011 0.000 0.948 59 N CB 1.449 39.934 38.487 -0.004 0.000 1.083 59 N HN 0.369 nan 8.380 nan 0.000 0.455 60 V N 2.884 122.778 119.914 -0.033 0.000 2.709 60 V HA 0.288 4.400 4.120 -0.013 0.000 0.308 60 V C -0.570 175.507 176.094 -0.027 0.000 1.062 60 V CA -0.825 61.456 62.300 -0.032 0.000 0.901 60 V CB 1.869 33.671 31.823 -0.035 0.000 1.003 60 V HN 0.429 nan 8.190 nan 0.000 0.425 61 L N 4.919 126.128 121.223 -0.023 0.000 2.276 61 L HA 0.577 4.910 4.340 -0.013 0.000 0.286 61 L C 0.770 177.653 176.870 0.022 0.000 1.061 61 L CA 0.433 55.270 54.840 -0.005 0.000 0.807 61 L CB 1.529 43.569 42.059 -0.032 0.000 1.177 61 L HN 0.891 nan 8.230 nan 0.000 0.429 62 S N 1.857 117.626 115.700 0.116 0.000 2.573 62 S HA 0.124 4.586 4.470 -0.013 0.000 0.277 62 S C 1.021 175.693 174.600 0.120 0.000 1.346 62 S CA 0.145 58.457 58.200 0.187 0.000 1.034 62 S CB 0.551 64.003 63.200 0.419 0.000 0.879 62 S HN 0.820 nan 8.310 nan 0.000 0.528 63 T N -1.814 112.787 114.554 0.077 0.000 3.040 63 T HA 0.203 4.545 4.350 -0.013 0.000 0.250 63 T C 0.445 175.231 174.700 0.143 0.000 1.058 63 T CA -0.120 61.977 62.100 -0.005 0.000 0.988 63 T CB -0.322 68.527 68.868 -0.032 0.000 0.993 63 T HN 0.594 nan 8.240 nan 0.000 0.519 64 T N 2.515 117.144 114.554 0.124 0.000 2.837 64 T HA 0.478 4.820 4.350 -0.013 0.000 0.285 64 T C -0.307 174.234 174.700 -0.265 0.000 0.984 64 T CA -0.640 61.381 62.100 -0.131 0.000 1.049 64 T CB 1.762 70.385 68.868 -0.407 0.000 0.947 64 T HN 0.194 nan 8.240 nan 0.000 0.472 65 R N 1.900 122.158 120.500 -0.404 0.000 2.297 65 R HA 0.536 4.868 4.340 -0.013 0.000 0.308 65 R C -1.163 174.815 176.300 -0.537 0.000 1.029 65 R CA -0.359 55.388 56.100 -0.588 0.000 0.929 65 R CB 0.472 30.392 30.300 -0.634 0.000 1.046 65 R HN 0.465 nan 8.270 nan 0.000 0.461 66 F N 0.897 120.796 119.950 -0.085 0.000 2.538 66 F HA 0.279 4.800 4.527 -0.010 0.000 0.325 66 F C 0.341 176.135 175.800 -0.010 0.000 1.066 66 F CA -0.727 57.272 58.000 -0.002 0.000 0.946 66 F CB 1.685 40.726 39.000 0.068 0.000 1.199 66 F HN 0.325 nan 8.300 nan 0.000 0.473 67 Q N 2.923 122.857 119.800 0.224 0.000 2.279 67 Q HA 0.583 4.915 4.340 -0.013 0.000 0.256 67 Q C -1.594 174.490 176.000 0.141 0.000 0.937 67 Q CA -0.216 55.663 55.803 0.125 0.000 0.933 67 Q CB 0.727 29.519 28.738 0.090 0.000 1.189 67 Q HN 0.665 nan 8.270 nan 0.000 0.417 68 L N 3.040 124.325 121.223 0.103 0.000 2.333 68 L HA 0.592 4.925 4.340 -0.013 0.000 0.263 68 L C -0.669 176.240 176.870 0.065 0.000 1.014 68 L CA -1.181 53.712 54.840 0.088 0.000 0.820 68 L CB 2.046 44.161 42.059 0.093 0.000 1.352 68 L HN 0.589 nan 8.230 nan 0.000 0.421 69 N N -0.121 118.622 118.700 0.071 0.000 2.519 69 N HA 0.346 5.078 4.740 -0.013 0.000 0.286 69 N C -1.514 174.045 175.510 0.082 0.000 1.079 69 N CA -0.253 52.839 53.050 0.070 0.000 0.878 69 N CB 1.917 40.438 38.487 0.057 0.000 1.375 69 N HN 0.515 nan 8.380 nan 0.000 0.514 70 T N 2.936 117.513 114.554 0.038 0.000 2.767 70 T HA 0.384 4.726 4.350 -0.013 0.000 0.284 70 T C -0.434 174.284 174.700 0.031 0.000 0.973 70 T CA -0.164 61.937 62.100 0.002 0.000 0.996 70 T CB 0.123 68.989 68.868 -0.003 0.000 0.927 70 T HN 0.514 nan 8.240 nan 0.000 0.456 71 c N 3.962 122.571 118.600 0.016 0.000 2.273 71 c HA 0.638 5.200 4.570 -0.013 0.000 0.328 71 c C 0.787 174.975 174.090 0.163 0.000 1.275 71 c CA -0.741 55.625 56.329 0.062 0.000 1.704 71 c CB -0.090 42.376 42.510 -0.073 0.000 2.326 71 c HN 0.844 nan 8.230 nan 0.000 0.517 72 T N 3.381 118.070 114.554 0.225 0.000 2.792 72 T HA 0.351 4.694 4.350 -0.013 0.000 0.280 72 T C -0.002 174.744 174.700 0.076 0.000 0.990 72 T CA -0.467 61.732 62.100 0.165 0.000 0.960 72 T CB 0.874 69.779 68.868 0.063 0.000 0.939 72 T HN 0.677 nan 8.240 nan 0.000 0.439 73 R N 1.922 122.332 120.500 -0.149 0.000 2.489 73 R HA 0.140 4.472 4.340 -0.013 0.000 0.287 73 R C 1.392 177.522 176.300 -0.283 0.000 1.053 73 R CA 0.355 56.094 56.100 -0.601 0.000 1.036 73 R CB 0.384 30.369 30.300 -0.525 0.000 0.966 73 R HN 0.865 nan 8.270 nan 0.000 0.432 74 T N -0.608 113.783 114.554 -0.271 0.000 3.037 74 T HA 0.092 4.435 4.350 -0.013 0.000 0.252 74 T C 0.582 175.208 174.700 -0.123 0.000 1.073 74 T CA 0.232 62.249 62.100 -0.140 0.000 1.091 74 T CB 0.276 69.087 68.868 -0.095 0.000 0.935 74 T HN 0.374 nan 8.240 nan 0.000 0.488 75 S N -0.624 114.980 115.700 -0.160 0.000 2.567 75 S HA 0.568 5.030 4.470 -0.013 0.000 0.270 75 S C -1.789 172.736 174.600 -0.124 0.000 1.152 75 S CA -1.009 57.124 58.200 -0.112 0.000 0.835 75 S CB 1.076 64.229 63.200 -0.078 0.000 1.115 75 S HN 0.360 nan 8.310 nan 0.000 0.459 76 I N 3.902 124.424 120.570 -0.081 0.000 2.301 76 I HA 0.378 4.541 4.170 -0.013 0.000 0.292 76 I C 0.540 176.630 176.117 -0.044 0.000 1.046 76 I CA -0.045 61.217 61.300 -0.063 0.000 1.282 76 I CB 1.064 39.040 38.000 -0.040 0.000 1.409 76 I HN 0.778 nan 8.210 nan 0.000 0.484 77 T N 3.386 117.917 114.554 -0.039 0.000 2.838 77 T HA 0.618 4.961 4.350 -0.013 0.000 0.292 77 T C -2.749 171.947 174.700 -0.006 0.000 1.113 77 T CA -1.988 60.099 62.100 -0.021 0.000 1.008 77 T CB 1.621 70.475 68.868 -0.023 0.000 1.259 77 T HN 0.101 nan 8.240 nan 0.000 0.520 78 P HA 0.294 nan 4.420 nan 0.000 0.272 78 P C -0.290 177.022 177.300 0.020 0.000 1.230 78 P CA -0.661 62.445 63.100 0.010 0.000 0.788 78 P CB 0.332 32.036 31.700 0.007 0.000 0.949 79 R N 2.543 123.061 120.500 0.030 0.000 2.623 79 R HA 0.294 4.626 4.340 -0.013 0.000 0.271 79 R C -2.002 174.321 176.300 0.038 0.000 1.043 79 R CA -1.194 54.933 56.100 0.046 0.000 1.083 79 R CB -0.876 29.455 30.300 0.051 0.000 0.974 79 R HN 0.343 nan 8.270 nan 0.000 0.436 80 P HA 0.190 nan 4.420 nan 0.000 0.282 80 P C -0.583 176.765 177.300 0.080 0.000 1.249 80 P CA -0.663 62.484 63.100 0.079 0.000 0.806 80 P CB 1.044 32.788 31.700 0.073 0.000 0.984 81 c N 3.682 122.356 118.600 0.123 0.000 2.443 81 c HA 0.442 5.004 4.570 -0.013 0.000 0.369 81 c C -1.791 172.322 174.090 0.037 0.000 1.241 81 c CA -0.961 55.384 56.329 0.028 0.000 2.413 81 c CB 0.561 43.029 42.510 -0.070 0.000 2.451 81 c HN 0.551 nan 8.230 nan 0.000 0.595 82 P HA 0.352 nan 4.420 nan 0.000 0.285 82 P C -1.701 175.481 177.300 -0.198 0.000 1.259 82 P CA 0.021 63.092 63.100 -0.048 0.000 0.794 82 P CB 0.591 32.257 31.700 -0.058 0.000 0.940 83 Y N -0.069 120.218 120.300 -0.021 0.000 2.512 83 Y HA 0.356 4.899 4.550 -0.012 0.000 0.348 83 Y C 0.937 176.824 175.900 -0.021 0.000 0.990 83 Y CA -0.367 57.719 58.100 -0.024 0.000 1.033 83 Y CB 2.256 40.695 38.460 -0.034 0.000 1.259 83 Y HN 0.358 nan 8.280 nan 0.000 0.461 84 S N 0.370 116.150 115.700 0.134 0.000 2.690 84 S HA 0.762 5.225 4.470 -0.013 0.000 0.291 84 S C -0.459 174.192 174.600 0.084 0.000 1.138 84 S CA -0.739 57.507 58.200 0.076 0.000 1.013 84 S CB 1.807 65.030 63.200 0.038 0.000 1.053 84 S HN 0.566 nan 8.310 nan 0.000 0.539 85 S N 0.321 116.051 115.700 0.050 0.000 2.513 85 S HA 0.629 5.091 4.470 -0.013 0.000 0.299 85 S C -0.895 173.723 174.600 0.030 0.000 1.087 85 S CA -0.896 57.327 58.200 0.038 0.000 1.012 85 S CB 1.039 64.250 63.200 0.018 0.000 1.044 85 S HN 0.863 nan 8.310 nan 0.000 0.485 86 R N 2.816 123.335 120.500 0.031 0.000 2.500 86 R HA 0.409 4.742 4.340 -0.013 0.000 0.299 86 R C -0.841 175.477 176.300 0.029 0.000 1.038 86 R CA -0.369 55.748 56.100 0.028 0.000 0.903 86 R CB 1.096 31.415 30.300 0.031 0.000 1.177 86 R HN 0.810 nan 8.270 nan 0.000 0.455 87 T N 1.166 115.735 114.554 0.024 0.000 2.907 87 T HA 0.576 4.918 4.350 -0.013 0.000 0.284 87 T C -0.282 174.434 174.700 0.027 0.000 1.004 87 T CA -0.575 61.541 62.100 0.026 0.000 1.063 87 T CB 1.639 70.517 68.868 0.017 0.000 0.992 87 T HN 0.748 nan 8.240 nan 0.000 0.483 88 E N 0.306 120.526 120.200 0.033 0.000 2.422 88 E HA 0.456 4.798 4.350 -0.013 0.000 0.280 88 E C -1.726 174.892 176.600 0.031 0.000 1.091 88 E CA -1.195 55.222 56.400 0.029 0.000 0.849 88 E CB 0.970 30.691 29.700 0.035 0.000 1.353 88 E HN 0.476 nan 8.360 nan 0.000 0.449 89 T N 1.383 115.942 114.554 0.008 0.000 2.786 89 T HA 0.586 4.929 4.350 -0.013 0.000 0.283 89 T C -0.900 173.762 174.700 -0.063 0.000 0.992 89 T CA -0.569 61.521 62.100 -0.017 0.000 0.954 89 T CB 0.504 69.345 68.868 -0.045 0.000 0.934 89 T HN 0.535 nan 8.240 nan 0.000 0.440 90 N N 0.660 119.317 118.700 -0.072 0.000 3.116 90 N HA 0.377 5.109 4.740 -0.013 0.000 0.244 90 N C -1.619 173.811 175.510 -0.133 0.000 1.485 90 N CA -0.741 52.226 53.050 -0.138 0.000 0.884 90 N CB 1.276 39.776 38.487 0.023 0.000 1.415 90 N HN 0.373 nan 8.380 nan 0.000 0.524 91 Y N 1.133 121.509 120.300 0.126 0.000 2.300 91 Y HA 0.479 5.019 4.550 -0.017 0.000 0.328 91 Y C 0.497 176.494 175.900 0.161 0.000 1.270 91 Y CA -0.304 57.888 58.100 0.153 0.000 1.352 91 Y CB 0.570 39.075 38.460 0.075 0.000 1.286 91 Y HN 0.273 nan 8.280 nan 0.000 0.536 92 I N -0.810 119.960 120.570 0.333 0.000 2.785 92 I HA 0.662 4.824 4.170 -0.013 0.000 0.302 92 I C -1.288 174.816 176.117 -0.022 0.000 1.069 92 I CA -0.957 60.407 61.300 0.106 0.000 1.045 92 I CB 1.997 40.066 38.000 0.115 0.000 1.236 92 I HN 0.584 nan 8.210 nan 0.000 0.429 93 c N 5.958 124.418 118.600 -0.232 0.000 2.303 93 c HA 0.866 5.428 4.570 -0.013 0.000 0.326 93 c C 0.013 173.911 174.090 -0.320 0.000 1.285 93 c CA -0.122 56.087 56.329 -0.200 0.000 1.675 93 c CB 0.240 42.656 42.510 -0.157 0.000 2.289 93 c HN 0.730 nan 8.230 nan 0.000 0.512 94 V N 3.489 123.304 119.914 -0.164 0.000 2.962 94 V HA 0.661 4.773 4.120 -0.013 0.000 0.313 94 V C -0.740 175.326 176.094 -0.046 0.000 1.099 94 V CA -0.890 61.337 62.300 -0.121 0.000 0.971 94 V CB 1.724 33.486 31.823 -0.101 0.000 1.028 94 V HN 0.844 nan 8.190 nan 0.000 0.430 95 K N 2.325 122.745 120.400 0.032 0.000 2.312 95 K HA 0.521 4.834 4.320 -0.013 0.000 0.287 95 K C -0.841 175.758 176.600 -0.002 0.000 1.062 95 K CA 0.110 56.428 56.287 0.053 0.000 0.934 95 K CB 0.169 32.754 32.500 0.142 0.000 1.027 95 K HN 0.958 nan 8.250 nan 0.000 0.478 96 c N 4.790 123.376 118.600 -0.024 0.000 2.295 96 c HA 0.442 5.004 4.570 -0.013 0.000 0.331 96 c C -0.575 173.503 174.090 -0.019 0.000 1.280 96 c CA -0.620 55.680 56.329 -0.048 0.000 1.746 96 c CB -0.214 42.254 42.510 -0.071 0.000 2.328 96 c HN 0.788 nan 8.230 nan 0.000 0.521 97 E N 1.991 122.193 120.200 0.002 0.000 2.265 97 E HA 0.216 4.558 4.350 -0.013 0.000 0.262 97 E C -0.298 176.335 176.600 0.055 0.000 0.889 97 E CA -0.341 56.076 56.400 0.028 0.000 0.789 97 E CB 1.020 30.750 29.700 0.051 0.000 1.221 97 E HN 0.697 nan 8.360 nan 0.000 0.414 98 N N 3.318 122.028 118.700 0.017 0.000 2.740 98 N HA -0.266 4.467 4.740 -0.013 0.000 0.248 98 N C -0.603 174.844 175.510 -0.105 0.000 1.062 98 N CA 1.542 54.598 53.050 0.010 0.000 0.704 98 N CB -0.898 37.651 38.487 0.104 0.000 0.968 98 N HN 0.791 nan 8.380 nan 0.000 0.547 99 Q N -3.675 116.021 119.800 -0.174 0.000 2.489 99 Q HA -0.278 4.054 4.340 -0.013 0.000 0.259 99 Q C -1.129 174.549 176.000 -0.537 0.000 0.934 99 Q CA 1.365 56.965 55.803 -0.338 0.000 1.131 99 Q CB -1.585 26.913 28.738 -0.401 0.000 1.472 99 Q HN 0.666 nan 8.270 nan 0.000 0.560 100 Y N -0.952 119.194 120.300 -0.256 0.000 2.425 100 Y HA 0.456 5.002 4.550 -0.006 0.000 0.344 100 Y C -2.258 173.444 175.900 -0.330 0.000 0.969 100 Y CA -2.639 55.216 58.100 -0.409 0.000 1.052 100 Y CB 1.602 39.875 38.460 -0.312 0.000 1.215 100 Y HN -0.188 nan 8.280 nan 0.000 0.451 101 P HA 0.126 nan 4.420 nan 0.000 0.281 101 P C 0.245 177.406 177.300 -0.233 0.000 1.252 101 P CA -0.002 62.871 63.100 -0.378 0.000 0.778 101 P CB 1.071 32.345 31.700 -0.710 0.000 0.895 102 V N -0.244 119.628 119.914 -0.070 0.000 3.451 102 V HA 0.339 4.451 4.120 -0.013 0.000 0.288 102 V C 0.134 176.478 176.094 0.417 0.000 1.502 102 V CA 0.431 62.839 62.300 0.181 0.000 1.026 102 V CB -0.483 31.439 31.823 0.166 0.000 0.840 102 V HN 0.587 nan 8.190 nan 0.000 0.437 103 H N -0.377 118.869 119.070 0.294 0.000 3.086 103 H HA 0.371 4.919 4.556 -0.013 0.000 0.353 103 H C -2.219 173.373 175.328 0.440 0.000 1.134 103 H CA -0.565 55.731 56.048 0.414 0.000 1.248 103 H CB 2.339 32.232 29.762 0.219 0.000 1.878 103 H HN 0.195 nan 8.280 nan 0.000 0.527 104 F N 4.194 123.978 119.950 -0.278 0.000 2.444 104 F HA 0.408 4.927 4.527 -0.013 0.000 0.360 104 F C 0.501 175.977 175.800 -0.539 0.000 1.106 104 F CA 0.401 58.200 58.000 -0.335 0.000 1.170 104 F CB 0.809 39.391 39.000 -0.696 0.000 1.113 104 F HN 0.659 nan 8.300 nan 0.000 0.521 105 A N 4.025 126.505 122.820 -0.567 0.000 2.115 105 A HA 0.644 4.956 4.320 -0.013 0.000 0.211 105 A C 0.897 178.322 177.584 -0.265 0.000 1.169 105 A CA 0.708 52.594 52.037 -0.251 0.000 0.787 105 A CB -0.490 18.470 19.000 -0.066 0.000 0.858 105 A HN 1.097 nan 8.150 nan 0.000 0.474 106 G N -1.461 106.982 108.800 -0.595 0.000 2.321 106 G HA2 0.419 4.371 3.960 -0.013 0.000 0.298 106 G HA3 0.419 4.371 3.960 -0.013 0.000 0.298 106 G C -1.572 173.170 174.900 -0.265 0.000 1.385 106 G CA -0.730 44.206 45.100 -0.272 0.000 0.856 106 G HN 0.229 nan 8.290 nan 0.000 0.584 107 I N 1.155 121.730 120.570 0.007 0.000 2.406 107 I HA 0.553 4.715 4.170 -0.013 0.000 0.290 107 I C 1.294 177.459 176.117 0.079 0.000 0.999 107 I CA 0.507 61.862 61.300 0.091 0.000 1.124 107 I CB 1.587 39.689 38.000 0.170 0.000 1.289 107 I HN 1.624 nan 8.210 nan 0.000 0.441 108 G N 5.495 114.362 108.800 0.112 0.000 2.396 108 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.242 108 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.242 108 G C 0.283 175.234 174.900 0.086 0.000 1.069 108 G CA 0.555 45.733 45.100 0.129 0.000 0.633 108 G HN 0.797 nan 8.290 nan 0.000 0.517 109 R N -1.367 119.157 120.500 0.040 0.000 2.716 109 R HA 0.652 4.984 4.340 -0.013 0.000 0.271 109 R C -0.983 175.309 176.300 -0.013 0.000 1.028 109 R CA -0.443 55.665 56.100 0.013 0.000 0.883 109 R CB 0.405 30.715 30.300 0.017 0.000 1.250 109 R HN 0.275 nan 8.270 nan 0.000 0.465 110 c N 2.288 120.877 118.600 -0.018 0.000 2.370 110 c HA 0.588 5.150 4.570 -0.013 0.000 0.354 110 c C -1.306 172.779 174.090 -0.008 0.000 1.218 110 c CA -0.736 55.578 56.329 -0.025 0.000 2.154 110 c CB 0.641 43.136 42.510 -0.025 0.000 2.391 110 c HN 0.706 nan 8.230 nan 0.000 0.540 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.107 63.100 0.012 0.000 0.800 111 P CB 0.000 31.715 31.700 0.026 0.000 0.726