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 1zhs_1_D DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.660 177.584 0.127 0.000 1.274 1 A CA 0.000 52.088 52.037 0.084 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 S N -0.251 115.533 115.700 0.139 0.000 2.697 2 S HA 1.005 5.476 4.470 0.002 0.000 0.289 2 S C -0.777 173.977 174.600 0.256 0.000 1.149 2 S CA -0.179 58.121 58.200 0.168 0.000 0.850 2 S CB 1.716 64.946 63.200 0.051 0.000 1.151 2 S HN 2.172 nan 8.310 nan 0.000 0.491 3 Y N -1.750 118.565 120.300 0.026 0.000 2.689 3 Y HA 0.800 5.351 4.550 0.002 0.000 0.333 3 Y C -1.584 174.328 175.900 0.020 0.000 1.208 3 Y CA -1.272 56.839 58.100 0.019 0.000 1.055 3 Y CB 0.698 39.169 38.460 0.017 0.000 1.304 3 Y HN 0.769 nan 8.280 nan 0.000 0.455 4 K N 1.778 122.197 120.400 0.031 0.000 2.316 4 K HA 0.806 5.127 4.320 0.002 0.000 0.251 4 K C -1.365 175.256 176.600 0.035 0.000 0.934 4 K CA -1.062 55.194 56.287 -0.051 0.000 0.802 4 K CB 3.031 35.521 32.500 -0.017 0.000 1.171 4 K HN 0.790 nan 8.250 nan 0.000 0.426 5 V N -1.403 118.505 119.914 -0.010 0.000 3.147 5 V HA 0.501 4.623 4.120 0.002 0.000 0.306 5 V C -1.235 174.860 176.094 0.003 0.000 1.209 5 V CA -1.219 61.098 62.300 0.029 0.000 1.023 5 V CB 2.033 33.894 31.823 0.063 0.000 1.059 5 V HN 0.624 nan 8.190 nan 0.000 0.435 6 N N 1.875 120.580 118.700 0.009 0.000 2.499 6 N HA 0.677 5.418 4.740 0.002 0.000 0.281 6 N C -0.851 174.643 175.510 -0.026 0.000 1.098 6 N CA -0.153 52.904 53.050 0.012 0.000 0.979 6 N CB 1.650 40.149 38.487 0.021 0.000 1.121 6 N HN 0.762 nan 8.380 nan 0.000 0.466 7 I N 2.492 123.037 120.570 -0.041 0.000 2.509 7 I HA 0.338 4.510 4.170 0.002 0.000 0.293 7 I C -2.245 173.828 176.117 -0.072 0.000 1.020 7 I CA -2.328 58.903 61.300 -0.116 0.000 1.088 7 I CB 2.361 40.212 38.000 -0.248 0.000 1.267 7 I HN 0.144 nan 8.210 nan 0.000 0.430 8 P HA 0.057 nan 4.420 nan 0.000 0.267 8 P C -0.209 177.063 177.300 -0.047 0.000 1.200 8 P CA 0.097 63.173 63.100 -0.040 0.000 0.772 8 P CB 0.817 32.498 31.700 -0.031 0.000 0.855 9 A N 2.058 124.848 122.820 -0.050 0.000 2.653 9 A HA 0.594 4.916 4.320 0.002 0.000 0.248 9 A C 0.768 178.303 177.584 -0.082 0.000 1.211 9 A CA 0.502 52.492 52.037 -0.077 0.000 0.991 9 A CB -0.474 18.451 19.000 -0.124 0.000 1.252 9 A HN 0.780 nan 8.150 nan 0.000 0.593 10 G N 0.373 109.134 108.800 -0.065 0.000 2.760 10 G HA2 -0.076 3.885 3.960 0.002 0.000 0.246 10 G HA3 -0.076 3.885 3.960 0.002 0.000 0.246 10 G C -3.073 171.744 174.900 -0.140 0.000 1.359 10 G CA -0.373 44.686 45.100 -0.068 0.000 0.861 10 G HN 0.399 nan 8.290 nan 0.000 0.541 11 P HA 0.429 nan 4.420 nan 0.000 0.276 11 P C -0.257 176.656 177.300 -0.646 0.000 1.235 11 P CA 0.023 62.837 63.100 -0.477 0.000 0.772 11 P CB 0.779 32.103 31.700 -0.626 0.000 0.871 12 L N 3.939 124.788 121.223 -0.622 0.000 2.305 12 L HA 0.343 4.684 4.340 0.002 0.000 0.284 12 L C 0.609 177.163 176.870 -0.527 0.000 1.013 12 L CA -0.568 53.936 54.840 -0.560 0.000 0.819 12 L CB 1.369 43.047 42.059 -0.635 0.000 1.227 12 L HN 0.462 nan 8.230 nan 0.000 0.417 13 W N 1.670 122.956 121.300 -0.023 0.000 3.256 13 W HA 0.119 4.780 4.660 0.002 0.000 0.269 13 W C 0.822 177.396 176.519 0.092 0.000 1.310 13 W CA -0.180 57.196 57.345 0.051 0.000 1.673 13 W CB 0.236 29.707 29.460 0.018 0.000 1.115 13 W HN 0.560 nan 8.180 nan 0.000 0.686 14 S N -1.949 113.866 115.700 0.191 0.000 2.578 14 S HA 0.108 4.580 4.470 0.002 0.000 0.272 14 S C 0.233 174.924 174.600 0.152 0.000 1.145 14 S CA -0.743 57.592 58.200 0.226 0.000 0.835 14 S CB 0.850 64.148 63.200 0.164 0.000 1.104 14 S HN 0.154 nan 8.310 nan 0.000 0.458 15 N N 0.709 119.625 118.700 0.361 0.000 2.223 15 N HA -0.176 4.565 4.740 0.002 0.000 0.185 15 N C 1.816 177.375 175.510 0.081 0.000 1.016 15 N CA 1.401 54.689 53.050 0.397 0.000 0.863 15 N CB -0.374 38.358 38.487 0.407 0.000 0.983 15 N HN 0.739 nan 8.380 nan 0.000 0.429 16 A N 1.398 124.258 122.820 0.066 0.000 1.865 16 A HA -0.226 4.095 4.320 0.002 0.000 0.217 16 A C 2.065 179.611 177.584 -0.063 0.000 1.191 16 A CA 1.751 53.798 52.037 0.017 0.000 0.623 16 A CB -0.885 18.136 19.000 0.034 0.000 0.826 16 A HN 0.614 nan 8.150 nan 0.000 0.444 17 E N -0.196 119.945 120.200 -0.098 0.000 2.077 17 E HA -0.112 4.240 4.350 0.002 0.000 0.193 17 E C 2.125 178.535 176.600 -0.318 0.000 0.989 17 E CA 1.098 57.404 56.400 -0.157 0.000 0.800 17 E CB -0.305 29.333 29.700 -0.104 0.000 0.746 17 E HN 0.508 nan 8.360 nan 0.000 0.452 18 A N 1.046 123.534 122.820 -0.555 0.000 1.908 18 A HA -0.229 4.092 4.320 0.002 0.000 0.218 18 A C 2.159 179.429 177.584 -0.524 0.000 1.181 18 A CA 1.589 53.106 52.037 -0.867 0.000 0.627 18 A CB -0.525 17.272 19.000 -2.004 0.000 0.818 18 A HN 0.288 nan 8.150 nan 0.000 0.445 19 Q N -0.402 119.266 119.800 -0.220 0.000 2.224 19 Q HA -0.165 4.176 4.340 0.002 0.000 0.203 19 Q C 1.993 177.945 176.000 -0.080 0.000 0.970 19 Q CA 1.623 57.441 55.803 0.024 0.000 0.865 19 Q CB -0.312 28.488 28.738 0.104 0.000 0.922 19 Q HN 0.859 nan 8.270 nan 0.000 0.445 20 Q N -0.794 118.913 119.800 -0.155 0.000 2.204 20 Q HA 0.025 4.367 4.340 0.002 0.000 0.198 20 Q C 2.092 177.967 176.000 -0.209 0.000 0.946 20 Q CA 0.638 56.359 55.803 -0.136 0.000 0.859 20 Q CB 0.480 29.158 28.738 -0.099 0.000 0.946 20 Q HN 0.115 nan 8.270 nan 0.000 0.474 21 V N 0.265 119.999 119.914 -0.300 0.000 2.535 21 V HA -0.059 4.063 4.120 0.002 0.000 0.246 21 V C 2.176 177.995 176.094 -0.458 0.000 1.045 21 V CA 1.651 63.760 62.300 -0.318 0.000 1.058 21 V CB -0.836 30.806 31.823 -0.302 0.000 0.689 21 V HN 0.482 nan 8.190 nan 0.000 0.461 22 G N 1.256 109.568 108.800 -0.813 0.000 2.513 22 G HA2 -0.244 3.718 3.960 0.002 0.000 0.219 22 G HA3 -0.244 3.718 3.960 0.002 0.000 0.219 22 G C -0.236 174.188 174.900 -0.793 0.000 1.160 22 G CA 1.352 45.615 45.100 -1.395 0.000 0.767 22 G HN 0.489 nan 8.290 nan 0.000 0.571 23 P HA -0.048 nan 4.420 nan 0.000 0.218 23 P C 1.895 179.132 177.300 -0.104 0.000 1.148 23 P CA 1.198 64.231 63.100 -0.113 0.000 0.822 23 P CB 0.095 31.775 31.700 -0.034 0.000 0.784 24 K N -0.752 119.558 120.400 -0.150 0.000 2.062 24 K HA -0.013 4.308 4.320 0.002 0.000 0.205 24 K C 1.970 178.518 176.600 -0.086 0.000 1.051 24 K CA 1.056 57.277 56.287 -0.111 0.000 0.941 24 K CB -1.075 31.354 32.500 -0.118 0.000 0.719 24 K HN 0.165 nan 8.250 nan 0.000 0.440 25 I N 1.316 121.822 120.570 -0.106 0.000 2.226 25 I HA -0.180 3.991 4.170 0.002 0.000 0.245 25 I C 2.393 178.553 176.117 0.073 0.000 1.100 25 I CA 1.135 62.424 61.300 -0.018 0.000 1.374 25 I CB -1.448 36.503 38.000 -0.082 0.000 1.057 25 I HN -0.002 nan 8.210 nan 0.000 0.413 26 A N 1.021 123.850 122.820 0.015 0.000 1.908 26 A HA -0.143 4.178 4.320 0.002 0.000 0.218 26 A C 2.584 180.206 177.584 0.063 0.000 1.181 26 A CA 2.111 54.193 52.037 0.075 0.000 0.627 26 A CB -0.813 18.249 19.000 0.104 0.000 0.818 26 A HN 0.418 nan 8.150 nan 0.000 0.445 27 A N -0.181 122.643 122.820 0.007 0.000 1.902 27 A HA 0.146 4.467 4.320 0.002 0.000 0.217 27 A C 2.454 179.987 177.584 -0.084 0.000 1.181 27 A CA 2.050 54.067 52.037 -0.033 0.000 0.623 27 A CB -0.960 18.004 19.000 -0.059 0.000 0.818 27 A HN 1.130 nan 8.150 nan 0.000 0.443 28 A N -1.800 120.962 122.820 -0.096 0.000 2.067 28 A HA -0.121 4.200 4.320 0.002 0.000 0.219 28 A C 1.620 178.985 177.584 -0.365 0.000 1.158 28 A CA 1.239 53.136 52.037 -0.232 0.000 0.661 28 A CB -0.594 18.281 19.000 -0.208 0.000 0.801 28 A HN 0.671 nan 8.150 nan 0.000 0.452 29 H N -0.958 118.085 119.070 -0.045 0.000 2.486 29 H HA 0.203 4.760 4.556 0.002 0.000 0.284 29 H C -0.275 175.068 175.328 0.025 0.000 1.103 29 H CA 0.149 56.203 56.048 0.010 0.000 1.089 29 H CB 0.029 29.805 29.762 0.023 0.000 1.603 29 H HN 0.636 nan 8.280 nan 0.000 0.557 30 Q N 0.042 119.871 119.800 0.048 0.000 2.434 30 Q HA -0.159 4.182 4.340 0.002 0.000 0.299 30 Q C 0.465 176.509 176.000 0.073 0.000 1.286 30 Q CA 0.674 56.514 55.803 0.062 0.000 0.872 30 Q CB -1.147 27.656 28.738 0.107 0.000 1.193 30 Q HN 0.645 nan 8.270 nan 0.000 0.466 31 G N -0.318 108.522 108.800 0.066 0.000 3.105 31 G HA2 0.625 4.586 3.960 0.002 0.000 0.277 31 G HA3 0.625 4.586 3.960 0.002 0.000 0.277 31 G C -0.955 173.975 174.900 0.050 0.000 1.375 31 G CA -0.649 44.476 45.100 0.041 0.000 0.962 31 G HN 0.087 nan 8.290 nan 0.000 0.541 32 N N -0.163 118.564 118.700 0.044 0.000 2.354 32 N HA 0.296 5.038 4.740 0.002 0.000 0.287 32 N C -1.472 174.107 175.510 0.116 0.000 1.016 32 N CA -0.458 52.635 53.050 0.071 0.000 0.871 32 N CB 2.471 40.980 38.487 0.037 0.000 1.299 32 N HN 0.327 nan 8.380 nan 0.000 0.482 33 F N 2.434 122.378 119.950 -0.010 0.000 2.543 33 F HA 0.048 4.577 4.527 0.003 0.000 0.375 33 F C 1.900 177.702 175.800 0.004 0.000 1.075 33 F CA -0.132 57.865 58.000 -0.005 0.000 1.225 33 F CB 0.577 39.572 39.000 -0.009 0.000 1.099 33 F HN 0.513 nan 8.300 nan 0.000 0.561 34 T N 1.737 116.017 114.554 -0.457 0.000 3.067 34 T HA 0.265 4.616 4.350 0.002 0.000 0.261 34 T C 1.521 175.814 174.700 -0.679 0.000 1.110 34 T CA 0.684 62.525 62.100 -0.433 0.000 1.113 34 T CB -0.353 68.368 68.868 -0.245 0.000 0.917 34 T HN 1.434 nan 8.240 nan 0.000 0.499 35 G N 0.471 108.330 108.800 -1.569 0.000 2.232 35 G HA2 -0.177 3.785 3.960 0.002 0.000 0.226 35 G HA3 -0.177 3.785 3.960 0.002 0.000 0.226 35 G C -0.052 174.602 174.900 -0.410 0.000 0.996 35 G CA -0.217 44.249 45.100 -1.057 0.000 0.626 35 G HN 0.618 nan 8.290 nan 0.000 0.509 36 Q N 0.368 119.973 119.800 -0.326 0.000 2.261 36 Q HA 0.595 4.936 4.340 0.002 0.000 0.252 36 Q C 0.246 176.406 176.000 0.266 0.000 0.915 36 Q CA -0.118 55.679 55.803 -0.009 0.000 0.915 36 Q CB 1.566 30.267 28.738 -0.062 0.000 1.204 36 Q HN 0.848 nan 8.270 nan 0.000 0.421 37 W N 0.139 121.482 121.300 0.071 0.000 2.989 37 W HA 0.663 5.324 4.660 0.002 0.000 0.344 37 W C -1.753 174.788 176.519 0.036 0.000 1.233 37 W CA -0.731 56.678 57.345 0.105 0.000 1.187 37 W CB 1.180 30.753 29.460 0.189 0.000 1.443 37 W HN 0.527 nan 8.180 nan 0.000 0.573 38 T N 0.582 115.083 114.554 -0.089 0.000 2.977 38 T HA 0.335 4.687 4.350 0.002 0.000 0.345 38 T C -1.382 173.265 174.700 -0.088 0.000 1.562 38 T CA -0.159 61.681 62.100 -0.433 0.000 1.090 38 T CB 1.426 70.120 68.868 -0.289 0.000 1.383 38 T HN 0.519 nan 8.240 nan 0.000 0.484 39 T N 2.881 117.341 114.554 -0.156 0.000 2.832 39 T HA 0.368 4.719 4.350 0.002 0.000 0.296 39 T C 1.681 176.350 174.700 -0.051 0.000 0.968 39 T CA -0.048 62.042 62.100 -0.016 0.000 1.107 39 T CB 0.924 69.777 68.868 -0.024 0.000 0.916 39 T HN 0.665 nan 8.240 nan 0.000 0.517 40 V N 1.657 121.554 119.914 -0.028 0.000 3.431 40 V HA 0.373 4.494 4.120 0.002 0.000 0.253 40 V C 0.361 176.438 176.094 -0.027 0.000 1.184 40 V CA 0.094 62.376 62.300 -0.030 0.000 1.104 40 V CB 0.170 31.982 31.823 -0.019 0.000 0.799 40 V HN 0.515 nan 8.190 nan 0.000 0.462 41 V N 1.807 121.702 119.914 -0.030 0.000 2.419 41 V HA 0.346 4.468 4.120 0.002 0.000 0.287 41 V C -0.039 176.037 176.094 -0.029 0.000 1.017 41 V CA -0.680 61.607 62.300 -0.022 0.000 0.844 41 V CB 1.391 33.204 31.823 -0.016 0.000 1.011 41 V HN 0.527 nan 8.190 nan 0.000 0.429 42 E N 3.072 123.264 120.200 -0.012 0.000 2.765 42 E HA -0.047 4.304 4.350 0.002 0.000 0.256 42 E C 0.759 177.373 176.600 0.023 0.000 0.935 42 E CA 1.067 57.469 56.400 0.004 0.000 0.954 42 E CB 0.293 30.009 29.700 0.027 0.000 0.908 42 E HN 0.905 nan 8.360 nan 0.000 0.500 43 S N 1.559 117.269 115.700 0.017 0.000 3.358 43 S HA -0.298 4.174 4.470 0.002 0.000 0.309 43 S C 0.309 174.950 174.600 0.068 0.000 1.247 43 S CA 0.953 59.230 58.200 0.128 0.000 0.961 43 S CB -1.385 61.981 63.200 0.276 0.000 1.074 43 S HN 0.805 nan 8.310 nan 0.000 0.625 44 A N -1.688 121.095 122.820 -0.061 0.000 2.167 44 A HA 0.744 5.065 4.320 0.002 0.000 0.184 44 A C 0.095 177.632 177.584 -0.077 0.000 1.675 44 A CA 0.874 52.895 52.037 -0.026 0.000 1.215 44 A CB 0.597 19.607 19.000 0.017 0.000 1.427 44 A HN 0.605 nan 8.150 nan 0.000 0.457 45 M N 0.175 119.711 119.600 -0.106 0.000 2.365 45 M HA 0.634 5.116 4.480 0.002 0.000 0.288 45 M C -2.025 174.234 176.300 -0.069 0.000 1.152 45 M CA -0.171 55.078 55.300 -0.085 0.000 0.948 45 M CB 2.090 34.666 32.600 -0.040 0.000 1.729 45 M HN 0.032 nan 8.290 nan 0.000 0.487 46 S N 2.242 117.913 115.700 -0.048 0.000 2.570 46 S HA 0.957 5.429 4.470 0.002 0.000 0.286 46 S C -1.204 173.434 174.600 0.063 0.000 1.099 46 S CA -0.754 57.480 58.200 0.058 0.000 0.913 46 S CB 1.963 65.246 63.200 0.138 0.000 1.085 46 S HN 1.035 nan 8.310 nan 0.000 0.480 47 V N -0.637 119.355 119.914 0.130 0.000 2.864 47 V HA 0.988 5.110 4.120 0.002 0.000 0.314 47 V C -0.530 175.685 176.094 0.202 0.000 1.073 47 V CA -0.993 61.366 62.300 0.098 0.000 0.956 47 V CB 1.387 33.243 31.823 0.055 0.000 1.023 47 V HN 0.858 nan 8.190 nan 0.000 0.435 48 V N -0.279 119.729 119.914 0.155 0.000 2.540 48 V HA 0.651 4.772 4.120 0.002 0.000 0.302 48 V C -0.204 176.045 176.094 0.258 0.000 1.035 48 V CA -0.572 61.905 62.300 0.295 0.000 0.873 48 V CB 1.420 33.316 31.823 0.122 0.000 0.992 48 V HN 1.159 nan 8.190 nan 0.000 0.428 49 E N 2.868 123.248 120.200 0.299 0.000 2.290 49 E HA 0.512 4.864 4.350 0.002 0.000 0.277 49 E C -1.201 175.493 176.600 0.156 0.000 1.035 49 E CA -0.325 56.160 56.400 0.141 0.000 0.873 49 E CB 1.437 31.167 29.700 0.050 0.000 1.029 49 E HN 0.728 nan 8.360 nan 0.000 0.419 50 V N 4.672 124.627 119.914 0.069 0.000 2.588 50 V HA 0.199 4.320 4.120 0.002 0.000 0.304 50 V C -0.374 175.686 176.094 -0.057 0.000 1.042 50 V CA -0.815 61.513 62.300 0.046 0.000 0.877 50 V CB 1.727 33.571 31.823 0.034 0.000 0.996 50 V HN 0.750 nan 8.190 nan 0.000 0.425 51 E N 4.314 124.478 120.200 -0.060 0.000 2.167 51 E HA 0.565 4.917 4.350 0.002 0.000 0.284 51 E C -1.262 175.237 176.600 -0.169 0.000 1.016 51 E CA -0.345 55.979 56.400 -0.127 0.000 0.817 51 E CB 0.866 30.523 29.700 -0.071 0.000 1.080 51 E HN 0.558 nan 8.360 nan 0.000 0.397 52 L N 3.052 124.049 121.223 -0.377 0.000 2.332 52 L HA 0.384 4.725 4.340 0.002 0.000 0.269 52 L C 0.121 176.843 176.870 -0.246 0.000 1.016 52 L CA -1.200 53.428 54.840 -0.352 0.000 0.809 52 L CB 1.660 43.387 42.059 -0.553 0.000 1.280 52 L HN 0.442 nan 8.230 nan 0.000 0.447 53 Q N 0.426 120.215 119.800 -0.019 0.000 2.230 53 Q HA 0.216 4.558 4.340 0.002 0.000 0.253 53 Q C 0.840 176.992 176.000 0.254 0.000 0.919 53 Q CA -0.360 55.507 55.803 0.106 0.000 0.908 53 Q CB 2.343 31.141 28.738 0.100 0.000 1.245 53 Q HN 0.451 nan 8.270 nan 0.000 0.437 54 V N 1.010 121.096 119.914 0.286 0.000 2.407 54 V HA -0.170 3.951 4.120 0.002 0.000 0.248 54 V C 0.863 177.065 176.094 0.180 0.000 1.055 54 V CA 1.697 64.157 62.300 0.266 0.000 1.049 54 V CB -0.127 31.783 31.823 0.146 0.000 0.662 54 V HN 0.716 nan 8.190 nan 0.000 0.455 55 E N 0.674 120.961 120.200 0.144 0.000 2.241 55 E HA 0.239 4.590 4.350 0.002 0.000 0.263 55 E C -0.980 175.693 176.600 0.121 0.000 0.882 55 E CA -0.613 55.859 56.400 0.119 0.000 0.769 55 E CB 0.897 30.650 29.700 0.087 0.000 1.185 55 E HN 0.317 nan 8.360 nan 0.000 0.415 56 N N 2.820 121.602 118.700 0.137 0.000 2.472 56 N HA 0.197 4.939 4.740 0.002 0.000 0.277 56 N C -0.349 175.236 175.510 0.123 0.000 1.081 56 N CA 0.104 53.242 53.050 0.146 0.000 0.973 56 N CB 1.695 40.299 38.487 0.195 0.000 1.105 56 N HN 0.575 nan 8.380 nan 0.000 0.470 57 T N -1.655 112.964 114.554 0.108 0.000 2.926 57 T HA 0.909 5.260 4.350 0.002 0.000 0.289 57 T C 0.326 175.069 174.700 0.072 0.000 1.054 57 T CA -0.827 61.318 62.100 0.076 0.000 1.015 57 T CB 2.176 71.077 68.868 0.055 0.000 1.167 57 T HN 0.609 nan 8.240 nan 0.000 0.526 58 G N -0.279 108.534 108.800 0.021 0.000 2.361 58 G HA2 0.279 4.241 3.960 0.002 0.000 0.305 58 G HA3 0.279 4.241 3.960 0.002 0.000 0.305 58 G C 0.047 174.872 174.900 -0.126 0.000 1.367 58 G CA -0.324 44.763 45.100 -0.021 0.000 0.951 58 G HN 1.428 nan 8.290 nan 0.000 0.615 59 I N -2.123 118.286 120.570 -0.269 0.000 3.883 59 I HA 0.410 4.581 4.170 0.002 0.000 0.326 59 I C 0.439 176.209 176.117 -0.578 0.000 1.283 59 I CA -0.160 60.898 61.300 -0.403 0.000 1.161 59 I CB -0.167 37.560 38.000 -0.456 0.000 1.012 59 I HN 0.328 nan 8.210 nan 0.000 0.421 60 H N 1.880 120.698 119.070 -0.421 0.000 2.533 60 H HA 0.668 5.225 4.556 0.002 0.000 0.343 60 H C -0.724 174.248 175.328 -0.593 0.000 1.160 60 H CA -0.678 54.983 56.048 -0.645 0.000 1.218 60 H CB 1.376 30.377 29.762 -1.269 0.000 1.566 60 H HN 0.280 nan 8.280 nan 0.000 0.522 61 E N 1.119 121.249 120.200 -0.117 0.000 2.383 61 E HA 0.522 4.873 4.350 0.002 0.000 0.275 61 E C -1.797 175.060 176.600 0.428 0.000 0.918 61 E CA -1.091 55.401 56.400 0.152 0.000 0.764 61 E CB 2.018 31.773 29.700 0.091 0.000 1.252 61 E HN 0.410 nan 8.360 nan 0.000 0.449 62 F N 1.046 121.212 119.950 0.360 0.000 2.573 62 F HA 0.518 5.046 4.527 0.002 0.000 0.316 62 F C -1.349 174.620 175.800 0.281 0.000 1.148 62 F CA -0.653 57.542 58.000 0.326 0.000 0.940 62 F CB 1.747 40.964 39.000 0.362 0.000 1.214 62 F HN 0.465 nan 8.300 nan 0.000 0.448 63 K N 3.768 123.886 120.400 -0.471 0.000 2.138 63 K HA 0.728 5.049 4.320 0.002 0.000 0.263 63 K C -0.715 175.483 176.600 -0.670 0.000 0.965 63 K CA -0.780 55.266 56.287 -0.401 0.000 0.868 63 K CB 2.132 34.494 32.500 -0.230 0.000 1.083 63 K HN 0.710 nan 8.250 nan 0.000 0.443 64 T N 0.562 114.903 114.554 -0.356 0.000 2.749 64 T HA 0.178 4.529 4.350 0.002 0.000 0.310 64 T C -1.926 172.698 174.700 -0.126 0.000 1.496 64 T CA -0.854 61.100 62.100 -0.243 0.000 1.006 64 T CB 1.270 70.075 68.868 -0.105 0.000 1.457 64 T HN 0.427 nan 8.240 nan 0.000 0.497 65 D N 1.572 121.927 120.400 -0.076 0.000 2.168 65 D HA 0.593 5.235 4.640 0.002 0.000 0.246 65 D C -0.035 176.217 176.300 -0.081 0.000 1.050 65 D CA -0.049 53.913 54.000 -0.065 0.000 0.857 65 D CB 1.760 42.541 40.800 -0.031 0.000 1.169 65 D HN 0.568 nan 8.370 nan 0.000 0.453 66 V N -1.138 118.682 119.914 -0.156 0.000 3.102 66 V HA 0.534 4.656 4.120 0.002 0.000 0.312 66 V C -0.050 175.981 176.094 -0.105 0.000 1.135 66 V CA -1.177 60.992 62.300 -0.217 0.000 1.022 66 V CB 1.443 32.824 31.823 -0.736 0.000 1.056 66 V HN 0.378 nan 8.190 nan 0.000 0.436 67 L N 1.965 123.209 121.223 0.036 0.000 2.485 67 L HA 0.453 4.795 4.340 0.002 0.000 0.275 67 L C 1.111 178.052 176.870 0.118 0.000 1.207 67 L CA 0.691 55.587 54.840 0.093 0.000 0.855 67 L CB 1.034 43.174 42.059 0.136 0.000 1.114 67 L HN 1.028 nan 8.230 nan 0.000 0.485 68 A N 2.201 125.055 122.820 0.057 0.000 2.551 68 A HA 0.538 4.860 4.320 0.002 0.000 0.252 68 A C 0.727 178.300 177.584 -0.020 0.000 1.199 68 A CA 0.309 52.359 52.037 0.022 0.000 0.972 68 A CB 0.228 19.203 19.000 -0.041 0.000 1.153 68 A HN 1.018 nan 8.150 nan 0.000 0.559 69 G N 0.406 109.202 108.800 -0.007 0.000 2.829 69 G HA2 -0.098 3.863 3.960 0.002 0.000 0.628 69 G HA3 -0.098 3.863 3.960 0.002 0.000 0.628 69 G C -3.024 171.811 174.900 -0.109 0.000 1.412 69 G CA -0.377 44.703 45.100 -0.033 0.000 0.864 69 G HN 0.349 nan 8.290 nan 0.000 0.544 70 P HA 0.428 nan 4.420 nan 0.000 0.276 70 P C -0.206 176.741 177.300 -0.589 0.000 1.235 70 P CA 0.022 62.874 63.100 -0.414 0.000 0.772 70 P CB 0.769 32.183 31.700 -0.476 0.000 0.871 71 L N 3.795 124.656 121.223 -0.605 0.000 2.333 71 L HA 0.365 4.706 4.340 0.002 0.000 0.280 71 L C 0.605 177.129 176.870 -0.577 0.000 1.004 71 L CA -0.576 53.923 54.840 -0.568 0.000 0.820 71 L CB 1.600 43.281 42.059 -0.630 0.000 1.247 71 L HN 0.451 nan 8.230 nan 0.000 0.416 72 W N 1.573 122.849 121.300 -0.041 0.000 3.290 72 W HA 0.141 4.802 4.660 0.002 0.000 0.287 72 W C 0.828 177.396 176.519 0.081 0.000 1.288 72 W CA -0.147 57.222 57.345 0.040 0.000 1.725 72 W CB 0.355 29.823 29.460 0.014 0.000 1.103 72 W HN 0.580 nan 8.180 nan 0.000 0.670 73 S N -1.950 113.854 115.700 0.173 0.000 2.611 73 S HA 0.093 4.565 4.470 0.002 0.000 0.270 73 S C 0.222 174.907 174.600 0.143 0.000 1.131 73 S CA -0.717 57.617 58.200 0.224 0.000 0.826 73 S CB 0.752 64.052 63.200 0.166 0.000 1.095 73 S HN 0.123 nan 8.310 nan 0.000 0.461 74 N N 0.581 119.493 118.700 0.353 0.000 2.166 74 N HA -0.170 4.572 4.740 0.002 0.000 0.186 74 N C 0.557 176.120 175.510 0.089 0.000 1.019 74 N CA 1.790 55.067 53.050 0.379 0.000 0.856 74 N CB -0.327 38.412 38.487 0.420 0.000 0.993 74 N HN 0.653 nan 8.380 nan 0.000 0.426 75 D N 0.851 121.298 120.400 0.078 0.000 2.123 75 D HA -0.198 4.443 4.640 0.002 0.000 0.196 75 D C 1.657 177.933 176.300 -0.040 0.000 0.992 75 D CA 0.996 55.014 54.000 0.031 0.000 0.833 75 D CB -0.252 40.573 40.800 0.042 0.000 0.954 75 D HN 0.553 nan 8.370 nan 0.000 0.455 76 E N 0.567 120.721 120.200 -0.078 0.000 2.072 76 E HA -0.107 4.244 4.350 0.002 0.000 0.191 76 E C 2.062 178.488 176.600 -0.291 0.000 0.985 76 E CA 0.893 57.212 56.400 -0.136 0.000 0.801 76 E CB 0.041 29.688 29.700 -0.088 0.000 0.750 76 E HN 0.144 nan 8.360 nan 0.000 0.452 77 A N 0.910 123.418 122.820 -0.521 0.000 1.902 77 A HA -0.207 4.114 4.320 0.002 0.000 0.217 77 A C 2.142 179.437 177.584 -0.482 0.000 1.181 77 A CA 1.365 52.908 52.037 -0.824 0.000 0.623 77 A CB -0.449 17.395 19.000 -1.927 0.000 0.818 77 A HN 0.250 nan 8.150 nan 0.000 0.443 78 Q N -0.338 119.356 119.800 -0.176 0.000 2.167 78 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 78 Q C 1.994 177.985 176.000 -0.016 0.000 0.970 78 Q CA 1.762 57.611 55.803 0.076 0.000 0.855 78 Q CB -0.328 28.483 28.738 0.123 0.000 0.911 78 Q HN 0.835 nan 8.270 nan 0.000 0.438 79 K N 0.422 120.766 120.400 -0.094 0.000 2.031 79 K HA -0.023 4.299 4.320 0.002 0.000 0.205 79 K C 1.988 178.507 176.600 -0.135 0.000 1.049 79 K CA 0.644 56.881 56.287 -0.083 0.000 0.939 79 K CB 0.081 32.540 32.500 -0.069 0.000 0.717 79 K HN 0.124 nan 8.250 nan 0.000 0.438 80 L N -0.008 121.082 121.223 -0.220 0.000 2.307 80 L HA 0.091 4.432 4.340 0.002 0.000 0.211 80 L C 2.459 179.109 176.870 -0.368 0.000 1.099 80 L CA 0.559 55.254 54.840 -0.242 0.000 0.816 80 L CB -0.439 41.482 42.059 -0.230 0.000 0.952 80 L HN 0.391 nan 8.230 nan 0.000 0.455 81 G N 1.675 110.082 108.800 -0.656 0.000 2.574 81 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 81 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 81 G C -0.711 173.774 174.900 -0.691 0.000 1.173 81 G CA 0.990 45.327 45.100 -1.271 0.000 0.772 81 G HN 0.306 nan 8.290 nan 0.000 0.585 82 P HA -0.071 nan 4.420 nan 0.000 0.216 82 P C 1.952 179.233 177.300 -0.032 0.000 1.150 82 P CA 1.369 64.469 63.100 -0.000 0.000 0.837 82 P CB -0.037 31.697 31.700 0.057 0.000 0.786 83 Q N -1.043 118.710 119.800 -0.079 0.000 2.083 83 Q HA -0.054 4.287 4.340 0.002 0.000 0.198 83 Q C 2.190 178.169 176.000 -0.036 0.000 0.969 83 Q CA 1.044 56.817 55.803 -0.050 0.000 0.838 83 Q CB -0.493 28.207 28.738 -0.062 0.000 0.900 83 Q HN 0.283 nan 8.270 nan 0.000 0.436 84 I N 0.762 121.286 120.570 -0.077 0.000 2.226 84 I HA -0.260 3.911 4.170 0.002 0.000 0.245 84 I C 2.427 178.620 176.117 0.127 0.000 1.100 84 I CA 0.912 62.211 61.300 -0.001 0.000 1.374 84 I CB -0.401 37.559 38.000 -0.066 0.000 1.057 84 I HN 0.157 nan 8.210 nan 0.000 0.413 85 A N 0.844 123.694 122.820 0.050 0.000 1.940 85 A HA -0.185 4.137 4.320 0.002 0.000 0.219 85 A C 2.532 180.205 177.584 0.149 0.000 1.176 85 A CA 1.876 53.980 52.037 0.111 0.000 0.631 85 A CB -0.797 18.263 19.000 0.100 0.000 0.814 85 A HN 0.441 nan 8.150 nan 0.000 0.446 86 A N 0.287 123.166 122.820 0.099 0.000 1.972 86 A HA -0.068 4.253 4.320 0.002 0.000 0.219 86 A C 2.374 180.026 177.584 0.113 0.000 1.169 86 A CA 2.078 54.173 52.037 0.096 0.000 0.635 86 A CB -0.877 18.153 19.000 0.050 0.000 0.810 86 A HN 1.074 nan 8.150 nan 0.000 0.446 87 S N -2.269 113.485 115.700 0.091 0.000 2.555 87 S HA -0.037 4.435 4.470 0.002 0.000 0.230 87 S C 1.151 175.727 174.600 -0.041 0.000 0.978 87 S CA 0.811 59.017 58.200 0.010 0.000 0.934 87 S CB -0.584 62.575 63.200 -0.069 0.000 0.766 87 S HN 0.580 nan 8.310 nan 0.000 0.533 88 Y N 1.180 121.531 120.300 0.085 0.000 2.481 88 Y HA 0.428 4.979 4.550 0.002 0.000 0.247 88 Y C 1.604 177.612 175.900 0.180 0.000 1.151 88 Y CA -0.254 57.925 58.100 0.130 0.000 1.238 88 Y CB 0.458 38.951 38.460 0.056 0.000 1.179 88 Y HN 0.365 nan 8.280 nan 0.000 0.524 89 G N 0.829 109.794 108.800 0.275 0.000 2.225 89 G HA2 -0.015 3.946 3.960 0.002 0.000 0.264 89 G HA3 -0.015 3.946 3.960 0.002 0.000 0.264 89 G C 0.021 175.054 174.900 0.223 0.000 1.060 89 G CA 0.275 45.535 45.100 0.266 0.000 0.833 89 G HN 0.685 nan 8.290 nan 0.000 0.498 90 A N -1.229 121.659 122.820 0.114 0.000 2.533 90 A HA 0.906 5.227 4.320 0.002 0.000 0.293 90 A C -0.358 177.245 177.584 0.031 0.000 1.228 90 A CA -0.456 51.580 52.037 -0.001 0.000 0.689 90 A CB 1.008 19.788 19.000 -0.366 0.000 1.303 90 A HN 0.372 nan 8.150 nan 0.000 0.444 91 E N -0.543 119.666 120.200 0.014 0.000 2.222 91 E HA 0.508 4.860 4.350 0.002 0.000 0.267 91 E C -1.617 175.042 176.600 0.099 0.000 0.963 91 E CA -0.533 55.905 56.400 0.063 0.000 0.837 91 E CB 1.954 31.684 29.700 0.050 0.000 1.183 91 E HN 0.437 nan 8.360 nan 0.000 0.403 92 F N 1.664 121.592 119.950 -0.035 0.000 2.404 92 F HA 0.150 4.679 4.527 0.002 0.000 0.345 92 F C 1.228 177.014 175.800 -0.023 0.000 1.110 92 F CA -0.590 57.388 58.000 -0.037 0.000 1.130 92 F CB 1.154 40.138 39.000 -0.026 0.000 1.129 92 F HN 0.426 nan 8.300 nan 0.000 0.500 93 T N 1.201 115.470 114.554 -0.475 0.000 3.067 93 T HA 0.297 4.648 4.350 0.002 0.000 0.257 93 T C 1.414 175.686 174.700 -0.714 0.000 1.105 93 T CA 0.659 62.485 62.100 -0.457 0.000 1.104 93 T CB -0.275 68.433 68.868 -0.267 0.000 0.925 93 T HN 1.434 nan 8.240 nan 0.000 0.498 94 G N 0.472 108.299 108.800 -1.622 0.000 2.232 94 G HA2 -0.175 3.786 3.960 0.002 0.000 0.226 94 G HA3 -0.175 3.786 3.960 0.002 0.000 0.226 94 G C -0.056 174.600 174.900 -0.407 0.000 0.996 94 G CA -0.264 44.178 45.100 -1.095 0.000 0.626 94 G HN 0.600 nan 8.290 nan 0.000 0.509 95 Q N 0.366 119.976 119.800 -0.316 0.000 2.243 95 Q HA 0.586 4.927 4.340 0.002 0.000 0.252 95 Q C 0.149 176.323 176.000 0.290 0.000 0.909 95 Q CA -0.165 55.638 55.803 -0.000 0.000 0.922 95 Q CB 1.533 30.227 28.738 -0.074 0.000 1.215 95 Q HN 0.819 nan 8.270 nan 0.000 0.427 96 W N 1.798 123.145 121.300 0.078 0.000 3.059 96 W HA 0.663 5.325 4.660 0.002 0.000 0.329 96 W C -1.499 175.037 176.519 0.028 0.000 1.246 96 W CA -0.936 56.468 57.345 0.098 0.000 1.190 96 W CB 0.983 30.548 29.460 0.175 0.000 1.423 96 W HN 0.694 nan 8.180 nan 0.000 0.571 97 R N 0.303 120.751 120.500 -0.088 0.000 2.664 97 R HA 0.519 4.860 4.340 0.002 0.000 0.266 97 R C -1.581 174.677 176.300 -0.070 0.000 1.046 97 R CA -0.685 55.167 56.100 -0.414 0.000 0.885 97 R CB 1.472 31.590 30.300 -0.303 0.000 1.254 97 R HN 0.292 nan 8.270 nan 0.000 0.465 98 T N 2.848 117.325 114.554 -0.129 0.000 2.817 98 T HA 0.278 4.629 4.350 0.002 0.000 0.293 98 T C 1.258 175.932 174.700 -0.044 0.000 0.964 98 T CA -0.560 61.534 62.100 -0.010 0.000 1.085 98 T CB 0.614 69.473 68.868 -0.015 0.000 0.921 98 T HN 0.615 nan 8.240 nan 0.000 0.502 99 I N 0.835 121.392 120.570 -0.022 0.000 3.708 99 I HA 0.393 4.564 4.170 0.002 0.000 0.302 99 I C -0.148 175.959 176.117 -0.016 0.000 1.255 99 I CA 0.028 61.315 61.300 -0.021 0.000 1.362 99 I CB 0.544 38.538 38.000 -0.009 0.000 1.100 99 I HN 0.195 nan 8.210 nan 0.000 0.434 100 V N 2.449 122.353 119.914 -0.017 0.000 2.445 100 V HA 0.250 4.371 4.120 0.002 0.000 0.283 100 V C -0.495 175.592 176.094 -0.012 0.000 1.014 100 V CA -0.536 61.759 62.300 -0.007 0.000 0.852 100 V CB 1.312 33.136 31.823 0.001 0.000 1.021 100 V HN 0.197 nan 8.190 nan 0.000 0.435 101 E N 3.406 123.607 120.200 0.002 0.000 2.694 101 E HA 0.277 4.629 4.350 0.002 0.000 0.250 101 E C 1.387 178.017 176.600 0.049 0.000 0.963 101 E CA 1.778 58.190 56.400 0.020 0.000 0.949 101 E CB 0.275 30.000 29.700 0.042 0.000 0.911 101 E HN 1.115 nan 8.360 nan 0.000 0.500 102 G N 2.394 111.220 108.800 0.043 0.000 2.189 102 G HA2 -0.296 3.665 3.960 0.002 0.000 0.267 102 G HA3 -0.296 3.665 3.960 0.002 0.000 0.267 102 G C 0.723 175.694 174.900 0.119 0.000 0.975 102 G CA 0.475 45.689 45.100 0.190 0.000 0.644 102 G HN 0.498 nan 8.290 nan 0.000 0.537 103 V N -1.440 118.472 119.914 -0.005 0.000 3.058 103 V HA 0.686 4.807 4.120 0.002 0.000 0.233 103 V C 0.412 176.479 176.094 -0.044 0.000 1.255 103 V CA 1.819 64.125 62.300 0.009 0.000 1.267 103 V CB 0.765 32.605 31.823 0.028 0.000 1.049 103 V HN 0.464 nan 8.190 nan 0.000 0.486 104 M N -0.499 119.058 119.600 -0.072 0.000 2.413 104 M HA 0.644 5.125 4.480 0.002 0.000 0.287 104 M C -1.366 174.901 176.300 -0.056 0.000 1.186 104 M CA 0.019 55.283 55.300 -0.061 0.000 0.927 104 M CB 2.307 34.899 32.600 -0.014 0.000 1.715 104 M HN 0.040 nan 8.290 nan 0.000 0.478 105 S N 1.531 117.209 115.700 -0.038 0.000 2.671 105 S HA 0.989 5.461 4.470 0.002 0.000 0.299 105 S C -1.342 173.296 174.600 0.064 0.000 1.116 105 S CA -0.560 57.668 58.200 0.047 0.000 0.912 105 S CB 2.072 65.339 63.200 0.112 0.000 1.130 105 S HN 1.136 nan 8.310 nan 0.000 0.501 106 V N -0.524 119.464 119.914 0.123 0.000 3.007 106 V HA 0.833 4.955 4.120 0.002 0.000 0.311 106 V C -0.969 175.225 176.094 0.166 0.000 1.120 106 V CA -1.108 61.245 62.300 0.087 0.000 0.980 106 V CB 1.302 33.150 31.823 0.043 0.000 1.033 106 V HN 0.963 nan 8.190 nan 0.000 0.429 107 I N -0.103 120.531 120.570 0.106 0.000 2.740 107 I HA 0.663 4.834 4.170 0.002 0.000 0.303 107 I C -0.425 175.774 176.117 0.136 0.000 1.044 107 I CA -0.809 60.626 61.300 0.225 0.000 1.064 107 I CB 2.067 40.153 38.000 0.142 0.000 1.249 107 I HN 0.916 nan 8.210 nan 0.000 0.433 108 Q N 5.558 125.475 119.800 0.195 0.000 2.274 108 Q HA 0.570 4.911 4.340 0.002 0.000 0.256 108 Q C -0.973 175.046 176.000 0.031 0.000 0.927 108 Q CA -0.662 55.162 55.803 0.034 0.000 0.939 108 Q CB 1.319 30.043 28.738 -0.023 0.000 1.201 108 Q HN 0.767 nan 8.270 nan 0.000 0.426 109 I N 0.151 120.669 120.570 -0.088 0.000 2.863 109 I HA 0.626 4.797 4.170 0.002 0.000 0.311 109 I C -1.048 174.961 176.117 -0.180 0.000 1.026 109 I CA -1.121 60.099 61.300 -0.134 0.000 1.077 109 I CB 1.969 39.789 38.000 -0.300 0.000 1.262 109 I HN 0.460 nan 8.210 nan 0.000 0.461 110 K N 3.629 123.940 120.400 -0.149 0.000 2.450 110 K HA 0.415 4.736 4.320 0.002 0.000 0.257 110 K C -1.910 174.689 176.600 -0.002 0.000 0.953 110 K CA -0.531 55.722 56.287 -0.056 0.000 0.844 110 K CB 1.207 33.697 32.500 -0.016 0.000 1.103 110 K HN 0.667 nan 8.250 nan 0.000 0.429 111 Y N 1.293 121.707 120.300 0.190 0.000 2.301 111 Y HA 0.236 4.787 4.550 0.002 0.000 0.325 111 Y C 0.463 176.544 175.900 0.302 0.000 1.203 111 Y CA -0.091 58.171 58.100 0.270 0.000 1.255 111 Y CB 2.023 40.696 38.460 0.355 0.000 1.232 111 Y HN 0.403 nan 8.280 nan 0.000 0.501 112 T N 5.184 120.006 114.554 0.447 0.000 2.840 112 T HA 0.561 4.913 4.350 0.002 0.000 0.287 112 T C -1.138 173.777 174.700 0.359 0.000 0.991 112 T CA -0.592 61.674 62.100 0.276 0.000 0.964 112 T CB 0.173 69.133 68.868 0.152 0.000 0.954 112 T HN 0.480 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.061 119.950 0.184 0.000 2.286 113 F HA 0.000 4.528 4.527 0.002 0.000 0.279 113 F CA 0.000 58.094 58.000 0.156 0.000 1.383 113 F CB 0.000 39.057 39.000 0.096 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574