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 1zhq_1_G 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 0.000 177.669 177.584 0.142 0.000 1.274 1 A CA 0.000 52.094 52.037 0.095 0.000 0.836 1 A CB 0.000 19.052 19.000 0.087 0.000 0.831 2 S N -0.216 115.569 115.700 0.142 0.000 2.671 2 S HA 1.018 5.489 4.470 0.002 0.000 0.299 2 S C -0.642 174.104 174.600 0.243 0.000 1.116 2 S CA -0.114 58.174 58.200 0.147 0.000 0.912 2 S CB 1.690 64.914 63.200 0.040 0.000 1.130 2 S HN 2.150 nan 8.310 nan 0.000 0.501 3 Y N -1.966 118.350 120.300 0.026 0.000 2.713 3 Y HA 0.769 5.320 4.550 0.002 0.000 0.335 3 Y C -1.662 174.250 175.900 0.020 0.000 1.222 3 Y CA -1.297 56.814 58.100 0.019 0.000 1.061 3 Y CB 0.646 39.117 38.460 0.018 0.000 1.314 3 Y HN 0.738 nan 8.280 nan 0.000 0.453 4 K N 1.739 122.189 120.400 0.083 0.000 2.318 4 K HA 0.814 5.135 4.320 0.002 0.000 0.249 4 K C -1.323 175.319 176.600 0.070 0.000 0.942 4 K CA -1.038 55.241 56.287 -0.013 0.000 0.808 4 K CB 3.045 35.546 32.500 0.002 0.000 1.189 4 K HN 0.784 nan 8.250 nan 0.000 0.428 5 V N -1.535 118.387 119.914 0.014 0.000 3.147 5 V HA 0.525 4.646 4.120 0.002 0.000 0.306 5 V C -1.264 174.838 176.094 0.014 0.000 1.209 5 V CA -1.197 61.128 62.300 0.042 0.000 1.023 5 V CB 2.060 33.922 31.823 0.065 0.000 1.059 5 V HN 0.615 nan 8.190 nan 0.000 0.435 6 N N 1.631 120.340 118.700 0.015 0.000 2.479 6 N HA 0.690 5.431 4.740 0.002 0.000 0.285 6 N C -0.901 174.597 175.510 -0.020 0.000 1.075 6 N CA -0.252 52.809 53.050 0.018 0.000 0.967 6 N CB 1.663 40.164 38.487 0.023 0.000 1.137 6 N HN 0.765 nan 8.380 nan 0.000 0.472 7 I N 2.522 123.074 120.570 -0.030 0.000 2.465 7 I HA 0.340 4.511 4.170 0.002 0.000 0.291 7 I C -2.234 173.846 176.117 -0.061 0.000 1.014 7 I CA -2.315 58.925 61.300 -0.100 0.000 1.093 7 I CB 2.385 40.265 38.000 -0.200 0.000 1.267 7 I HN 0.136 nan 8.210 nan 0.000 0.431 8 P HA 0.049 nan 4.420 nan 0.000 0.266 8 P C -0.178 177.099 177.300 -0.039 0.000 1.195 8 P CA 0.134 63.212 63.100 -0.036 0.000 0.768 8 P CB 0.846 32.528 31.700 -0.029 0.000 0.838 9 A N 2.277 125.071 122.820 -0.043 0.000 2.600 9 A HA 0.592 4.913 4.320 0.002 0.000 0.252 9 A C 0.818 178.359 177.584 -0.073 0.000 1.200 9 A CA 0.540 52.536 52.037 -0.068 0.000 0.981 9 A CB -0.465 18.471 19.000 -0.108 0.000 1.207 9 A HN 0.773 nan 8.150 nan 0.000 0.577 10 G N 0.348 109.112 108.800 -0.059 0.000 2.760 10 G HA2 -0.083 3.878 3.960 0.002 0.000 0.246 10 G HA3 -0.083 3.878 3.960 0.002 0.000 0.246 10 G C -3.021 171.804 174.900 -0.125 0.000 1.359 10 G CA -0.390 44.672 45.100 -0.062 0.000 0.861 10 G HN 0.381 nan 8.290 nan 0.000 0.541 11 P HA 0.403 nan 4.420 nan 0.000 0.271 11 P C -0.249 176.729 177.300 -0.537 0.000 1.216 11 P CA 0.127 62.975 63.100 -0.420 0.000 0.771 11 P CB 0.724 32.103 31.700 -0.535 0.000 0.864 12 L N 3.707 124.590 121.223 -0.566 0.000 2.349 12 L HA 0.338 4.679 4.340 0.002 0.000 0.278 12 L C 0.545 177.129 176.870 -0.475 0.000 0.996 12 L CA -0.538 54.007 54.840 -0.491 0.000 0.825 12 L CB 1.585 43.328 42.059 -0.526 0.000 1.243 12 L HN 0.462 nan 8.230 nan 0.000 0.412 13 W N 1.605 122.882 121.300 -0.038 0.000 3.290 13 W HA 0.119 4.780 4.660 0.001 0.000 0.287 13 W C 0.906 177.471 176.519 0.076 0.000 1.288 13 W CA -0.149 57.220 57.345 0.040 0.000 1.725 13 W CB 0.356 29.823 29.460 0.012 0.000 1.103 13 W HN 0.567 nan 8.180 nan 0.000 0.670 14 S N -2.059 113.733 115.700 0.152 0.000 2.595 14 S HA 0.130 4.601 4.470 0.002 0.000 0.270 14 S C 0.168 174.796 174.600 0.047 0.000 1.145 14 S CA -0.752 57.561 58.200 0.187 0.000 0.825 14 S CB 0.955 64.239 63.200 0.140 0.000 1.107 14 S HN 0.133 nan 8.310 nan 0.000 0.461 15 N N 0.373 119.231 118.700 0.263 0.000 2.244 15 N HA -0.110 4.631 4.740 0.002 0.000 0.183 15 N C 1.837 177.356 175.510 0.016 0.000 1.016 15 N CA 1.158 54.361 53.050 0.255 0.000 0.866 15 N CB -0.344 38.372 38.487 0.381 0.000 0.980 15 N HN 0.729 nan 8.380 nan 0.000 0.430 16 A N 1.318 124.157 122.820 0.032 0.000 1.883 16 A HA -0.209 4.111 4.320 0.002 0.000 0.217 16 A C 2.060 179.601 177.584 -0.071 0.000 1.186 16 A CA 1.545 53.582 52.037 -0.000 0.000 0.624 16 A CB -0.706 18.306 19.000 0.021 0.000 0.822 16 A HN 0.559 nan 8.150 nan 0.000 0.444 17 E N -0.306 119.825 120.200 -0.114 0.000 2.047 17 E HA -0.077 4.274 4.350 0.002 0.000 0.191 17 E C 2.181 178.597 176.600 -0.308 0.000 0.987 17 E CA 0.903 57.204 56.400 -0.165 0.000 0.799 17 E CB -0.254 29.371 29.700 -0.125 0.000 0.752 17 E HN 0.510 nan 8.360 nan 0.000 0.449 18 A N 1.045 123.548 122.820 -0.529 0.000 1.940 18 A HA -0.200 4.121 4.320 0.002 0.000 0.219 18 A C 2.088 179.371 177.584 -0.501 0.000 1.176 18 A CA 1.306 52.878 52.037 -0.775 0.000 0.631 18 A CB -0.407 17.564 19.000 -1.716 0.000 0.814 18 A HN 0.262 nan 8.150 nan 0.000 0.446 19 Q N -0.716 118.955 119.800 -0.214 0.000 2.364 19 Q HA -0.099 4.242 4.340 0.002 0.000 0.207 19 Q C 1.808 177.767 176.000 -0.068 0.000 0.970 19 Q CA 0.998 56.814 55.803 0.020 0.000 0.888 19 Q CB -0.142 28.653 28.738 0.094 0.000 0.951 19 Q HN 0.692 nan 8.270 nan 0.000 0.469 20 Q N -0.760 118.947 119.800 -0.155 0.000 2.304 20 Q HA 0.060 4.401 4.340 0.002 0.000 0.204 20 Q C 2.258 178.134 176.000 -0.206 0.000 0.936 20 Q CA 0.509 56.232 55.803 -0.134 0.000 0.878 20 Q CB 0.050 28.727 28.738 -0.101 0.000 0.983 20 Q HN 0.175 nan 8.270 nan 0.000 0.516 21 V N 0.755 120.496 119.914 -0.287 0.000 2.379 21 V HA -0.097 4.024 4.120 0.002 0.000 0.245 21 V C 2.306 178.139 176.094 -0.434 0.000 1.044 21 V CA 1.804 63.920 62.300 -0.307 0.000 1.036 21 V CB -1.177 30.467 31.823 -0.298 0.000 0.664 21 V HN 0.397 nan 8.190 nan 0.000 0.453 22 G N 1.064 109.399 108.800 -0.775 0.000 2.529 22 G HA2 -0.246 3.715 3.960 0.002 0.000 0.219 22 G HA3 -0.246 3.715 3.960 0.002 0.000 0.219 22 G C -0.210 174.275 174.900 -0.690 0.000 1.177 22 G CA 1.367 45.688 45.100 -1.298 0.000 0.773 22 G HN 0.497 nan 8.290 nan 0.000 0.573 23 P HA -0.050 nan 4.420 nan 0.000 0.216 23 P C 1.906 179.152 177.300 -0.090 0.000 1.150 23 P CA 1.217 64.271 63.100 -0.077 0.000 0.837 23 P CB 0.088 31.781 31.700 -0.011 0.000 0.786 24 K N -0.628 119.688 120.400 -0.140 0.000 2.025 24 K HA -0.054 4.267 4.320 0.002 0.000 0.207 24 K C 1.983 178.527 176.600 -0.092 0.000 1.049 24 K CA 1.181 57.400 56.287 -0.113 0.000 0.933 24 K CB -1.217 31.209 32.500 -0.123 0.000 0.714 24 K HN 0.157 nan 8.250 nan 0.000 0.438 25 I N 1.376 121.885 120.570 -0.102 0.000 2.179 25 I HA -0.187 3.984 4.170 0.002 0.000 0.242 25 I C 2.442 178.605 176.117 0.076 0.000 1.088 25 I CA 1.192 62.483 61.300 -0.014 0.000 1.357 25 I CB -1.521 36.449 38.000 -0.051 0.000 1.051 25 I HN 0.021 nan 8.210 nan 0.000 0.409 26 A N 0.983 123.819 122.820 0.027 0.000 1.908 26 A HA -0.157 4.164 4.320 0.002 0.000 0.218 26 A C 2.558 180.176 177.584 0.057 0.000 1.181 26 A CA 2.174 54.260 52.037 0.081 0.000 0.627 26 A CB -0.822 18.243 19.000 0.108 0.000 0.818 26 A HN 0.426 nan 8.150 nan 0.000 0.445 27 A N -0.330 122.488 122.820 -0.004 0.000 1.972 27 A HA 0.202 4.523 4.320 0.002 0.000 0.219 27 A C 2.412 179.924 177.584 -0.119 0.000 1.169 27 A CA 1.846 53.851 52.037 -0.053 0.000 0.635 27 A CB -0.855 18.100 19.000 -0.076 0.000 0.810 27 A HN 1.095 nan 8.150 nan 0.000 0.446 28 A N -1.657 121.080 122.820 -0.137 0.000 2.067 28 A HA -0.113 4.207 4.320 0.002 0.000 0.219 28 A C 1.610 178.920 177.584 -0.457 0.000 1.158 28 A CA 1.193 53.054 52.037 -0.293 0.000 0.661 28 A CB -0.582 18.259 19.000 -0.264 0.000 0.801 28 A HN 0.658 nan 8.150 nan 0.000 0.452 29 H N -0.948 118.085 119.070 -0.062 0.000 2.486 29 H HA 0.205 4.762 4.556 0.001 0.000 0.284 29 H C -0.283 175.049 175.328 0.007 0.000 1.103 29 H CA 0.210 56.254 56.048 -0.006 0.000 1.089 29 H CB 0.040 29.812 29.762 0.016 0.000 1.603 29 H HN 0.640 nan 8.280 nan 0.000 0.557 30 Q N -0.009 119.802 119.800 0.017 0.000 2.453 30 Q HA -0.149 4.192 4.340 0.002 0.000 0.294 30 Q C 0.414 176.446 176.000 0.053 0.000 1.295 30 Q CA 0.670 56.495 55.803 0.036 0.000 0.853 30 Q CB -1.240 27.549 28.738 0.085 0.000 1.193 30 Q HN 0.639 nan 8.270 nan 0.000 0.461 31 G N -0.282 108.547 108.800 0.048 0.000 3.015 31 G HA2 0.631 4.591 3.960 0.002 0.000 0.281 31 G HA3 0.631 4.591 3.960 0.002 0.000 0.281 31 G C -0.976 173.948 174.900 0.040 0.000 1.386 31 G CA -0.659 44.458 45.100 0.027 0.000 0.959 31 G HN 0.081 nan 8.290 nan 0.000 0.522 32 N N -0.210 118.512 118.700 0.037 0.000 2.314 32 N HA 0.322 5.063 4.740 0.002 0.000 0.294 32 N C -1.440 174.139 175.510 0.114 0.000 1.029 32 N CA -0.452 52.637 53.050 0.065 0.000 0.845 32 N CB 2.535 41.040 38.487 0.030 0.000 1.321 32 N HN 0.330 nan 8.380 nan 0.000 0.481 33 F N 2.221 122.164 119.950 -0.012 0.000 2.495 33 F HA 0.080 4.607 4.527 0.000 0.000 0.365 33 F C 1.850 177.652 175.800 0.004 0.000 1.090 33 F CA -0.169 57.828 58.000 -0.005 0.000 1.235 33 F CB 0.634 39.629 39.000 -0.008 0.000 1.119 33 F HN 0.511 nan 8.300 nan 0.000 0.562 34 T N 1.455 115.715 114.554 -0.491 0.000 3.067 34 T HA 0.313 4.663 4.350 0.002 0.000 0.257 34 T C 1.447 175.731 174.700 -0.693 0.000 1.105 34 T CA 0.614 62.444 62.100 -0.450 0.000 1.104 34 T CB -0.236 68.482 68.868 -0.250 0.000 0.925 34 T HN 1.398 nan 8.240 nan 0.000 0.498 35 G N 0.558 108.407 108.800 -1.585 0.000 2.259 35 G HA2 -0.170 3.791 3.960 0.002 0.000 0.217 35 G HA3 -0.170 3.791 3.960 0.002 0.000 0.217 35 G C -0.043 174.628 174.900 -0.382 0.000 1.001 35 G CA -0.304 44.194 45.100 -1.002 0.000 0.627 35 G HN 0.601 nan 8.290 nan 0.000 0.501 36 Q N 0.515 120.134 119.800 -0.302 0.000 2.261 36 Q HA 0.581 4.922 4.340 0.002 0.000 0.252 36 Q C 0.176 176.370 176.000 0.323 0.000 0.915 36 Q CA -0.080 55.738 55.803 0.025 0.000 0.915 36 Q CB 1.439 30.149 28.738 -0.047 0.000 1.204 36 Q HN 0.836 nan 8.270 nan 0.000 0.421 37 W N 0.041 121.401 121.300 0.101 0.000 3.066 37 W HA 0.668 5.328 4.660 0.000 0.000 0.330 37 W C -1.654 174.891 176.519 0.043 0.000 1.253 37 W CA -0.748 56.671 57.345 0.123 0.000 1.187 37 W CB 1.144 30.717 29.460 0.189 0.000 1.434 37 W HN 0.495 nan 8.180 nan 0.000 0.572 38 T N 0.579 115.143 114.554 0.017 0.000 2.889 38 T HA 0.427 4.778 4.350 0.002 0.000 0.315 38 T C -1.337 173.350 174.700 -0.021 0.000 1.291 38 T CA -0.123 61.827 62.100 -0.250 0.000 1.028 38 T CB 1.837 70.593 68.868 -0.187 0.000 1.235 38 T HN 0.454 nan 8.240 nan 0.000 0.491 39 T N 2.585 117.081 114.554 -0.098 0.000 2.771 39 T HA 0.382 4.733 4.350 0.002 0.000 0.291 39 T C 1.596 176.269 174.700 -0.046 0.000 0.954 39 T CA -0.284 61.804 62.100 -0.020 0.000 1.045 39 T CB 0.935 69.782 68.868 -0.035 0.000 0.917 39 T HN 0.592 nan 8.240 nan 0.000 0.484 40 V N 2.029 121.925 119.914 -0.030 0.000 3.263 40 V HA 0.382 4.503 4.120 0.002 0.000 0.248 40 V C 0.406 176.483 176.094 -0.028 0.000 1.145 40 V CA 0.197 62.479 62.300 -0.029 0.000 1.107 40 V CB 0.150 31.961 31.823 -0.019 0.000 0.797 40 V HN 0.508 nan 8.190 nan 0.000 0.467 41 V N 1.802 121.696 119.914 -0.033 0.000 2.447 41 V HA 0.359 4.480 4.120 0.002 0.000 0.292 41 V C -0.121 175.950 176.094 -0.038 0.000 1.021 41 V CA -0.691 61.594 62.300 -0.026 0.000 0.850 41 V CB 1.441 33.253 31.823 -0.018 0.000 1.005 41 V HN 0.547 nan 8.190 nan 0.000 0.426 42 E N 3.129 123.317 120.200 -0.021 0.000 2.608 42 E HA 0.015 4.366 4.350 0.002 0.000 0.259 42 E C 0.802 177.403 176.600 0.002 0.000 0.951 42 E CA 1.042 57.435 56.400 -0.012 0.000 0.945 42 E CB 0.322 30.034 29.700 0.021 0.000 0.916 42 E HN 0.874 nan 8.360 nan 0.000 0.477 43 S N 1.515 117.194 115.700 -0.035 0.000 3.270 43 S HA -0.311 4.160 4.470 0.002 0.000 0.293 43 S C 0.349 174.964 174.600 0.024 0.000 1.278 43 S CA 1.037 59.279 58.200 0.069 0.000 1.038 43 S CB -1.405 61.961 63.200 0.275 0.000 1.218 43 S HN 0.796 nan 8.310 nan 0.000 0.659 44 A N -1.670 121.106 122.820 -0.074 0.000 2.010 44 A HA 0.750 5.071 4.320 0.002 0.000 0.193 44 A C 0.139 177.679 177.584 -0.073 0.000 1.659 44 A CA 0.900 52.916 52.037 -0.034 0.000 1.175 44 A CB 0.564 19.568 19.000 0.007 0.000 1.301 44 A HN 0.593 nan 8.150 nan 0.000 0.448 45 M N 0.184 119.725 119.600 -0.098 0.000 2.325 45 M HA 0.644 5.125 4.480 0.002 0.000 0.285 45 M C -1.895 174.364 176.300 -0.069 0.000 1.119 45 M CA -0.185 55.068 55.300 -0.078 0.000 0.959 45 M CB 2.027 34.604 32.600 -0.038 0.000 1.737 45 M HN 0.004 nan 8.290 nan 0.000 0.486 46 S N 2.129 117.797 115.700 -0.053 0.000 2.599 46 S HA 0.966 5.437 4.470 0.002 0.000 0.294 46 S C -1.280 173.347 174.600 0.045 0.000 1.094 46 S CA -0.688 57.530 58.200 0.030 0.000 0.931 46 S CB 2.075 65.329 63.200 0.090 0.000 1.093 46 S HN 1.015 nan 8.310 nan 0.000 0.488 47 V N -0.377 119.601 119.914 0.106 0.000 2.914 47 V HA 0.973 5.094 4.120 0.002 0.000 0.314 47 V C -0.546 175.656 176.094 0.180 0.000 1.084 47 V CA -0.932 61.419 62.300 0.086 0.000 0.963 47 V CB 1.347 33.199 31.823 0.049 0.000 1.025 47 V HN 0.783 nan 8.190 nan 0.000 0.432 48 V N 0.274 120.274 119.914 0.143 0.000 2.628 48 V HA 0.670 4.791 4.120 0.002 0.000 0.306 48 V C -0.155 176.096 176.094 0.262 0.000 1.045 48 V CA -0.580 61.887 62.300 0.279 0.000 0.905 48 V CB 1.511 33.387 31.823 0.090 0.000 0.997 48 V HN 1.165 nan 8.190 nan 0.000 0.436 49 E N 2.582 122.982 120.200 0.333 0.000 2.259 49 E HA 0.557 4.908 4.350 0.002 0.000 0.281 49 E C -1.306 175.399 176.600 0.175 0.000 1.037 49 E CA -0.434 56.062 56.400 0.161 0.000 0.854 49 E CB 1.596 31.334 29.700 0.063 0.000 1.051 49 E HN 0.718 nan 8.360 nan 0.000 0.409 50 V N 4.549 124.513 119.914 0.084 0.000 2.588 50 V HA 0.208 4.329 4.120 0.002 0.000 0.304 50 V C -0.354 175.711 176.094 -0.048 0.000 1.042 50 V CA -0.825 61.509 62.300 0.056 0.000 0.877 50 V CB 1.709 33.557 31.823 0.042 0.000 0.996 50 V HN 0.752 nan 8.190 nan 0.000 0.425 51 E N 4.418 124.584 120.200 -0.056 0.000 2.130 51 E HA 0.552 4.902 4.350 0.002 0.000 0.284 51 E C -1.221 175.271 176.600 -0.179 0.000 1.018 51 E CA -0.356 55.968 56.400 -0.126 0.000 0.817 51 E CB 0.848 30.504 29.700 -0.072 0.000 1.078 51 E HN 0.569 nan 8.360 nan 0.000 0.396 52 L N 3.001 123.982 121.223 -0.404 0.000 2.332 52 L HA 0.389 4.730 4.340 0.002 0.000 0.269 52 L C 0.126 176.808 176.870 -0.313 0.000 1.016 52 L CA -1.209 53.387 54.840 -0.407 0.000 0.809 52 L CB 1.613 43.289 42.059 -0.639 0.000 1.280 52 L HN 0.466 nan 8.230 nan 0.000 0.447 53 Q N 0.345 120.107 119.800 -0.062 0.000 2.245 53 Q HA 0.229 4.570 4.340 0.002 0.000 0.256 53 Q C 0.828 176.979 176.000 0.252 0.000 0.942 53 Q CA -0.401 55.455 55.803 0.089 0.000 0.896 53 Q CB 2.360 31.153 28.738 0.091 0.000 1.272 53 Q HN 0.435 nan 8.270 nan 0.000 0.442 54 V N 1.270 121.365 119.914 0.301 0.000 2.287 54 V HA -0.204 3.917 4.120 0.002 0.000 0.248 54 V C 0.443 176.651 176.094 0.190 0.000 1.053 54 V CA 1.867 64.335 62.300 0.280 0.000 1.027 54 V CB -0.040 31.876 31.823 0.156 0.000 0.646 54 V HN 0.650 nan 8.190 nan 0.000 0.447 55 E N 0.621 120.909 120.200 0.148 0.000 2.218 55 E HA 0.315 4.666 4.350 0.002 0.000 0.263 55 E C -1.109 175.566 176.600 0.125 0.000 0.879 55 E CA -0.554 55.920 56.400 0.124 0.000 0.762 55 E CB 1.078 30.832 29.700 0.091 0.000 1.166 55 E HN 0.279 nan 8.360 nan 0.000 0.415 56 N N 2.759 121.544 118.700 0.142 0.000 2.408 56 N HA 0.123 4.864 4.740 0.002 0.000 0.257 56 N C -0.176 175.412 175.510 0.131 0.000 1.064 56 N CA 0.110 53.251 53.050 0.152 0.000 0.952 56 N CB 1.331 39.939 38.487 0.202 0.000 1.093 56 N HN 0.510 nan 8.380 nan 0.000 0.490 57 T N -1.074 113.547 114.554 0.111 0.000 2.937 57 T HA 0.898 5.249 4.350 0.002 0.000 0.283 57 T C 0.531 175.279 174.700 0.079 0.000 1.012 57 T CA -0.734 61.414 62.100 0.081 0.000 0.997 57 T CB 2.060 70.965 68.868 0.061 0.000 1.136 57 T HN 0.580 nan 8.240 nan 0.000 0.551 58 G N -0.322 108.498 108.800 0.034 0.000 2.351 58 G HA2 0.213 4.174 3.960 0.002 0.000 0.353 58 G HA3 0.213 4.174 3.960 0.002 0.000 0.353 58 G C 0.088 174.936 174.900 -0.087 0.000 1.358 58 G CA -0.333 44.767 45.100 0.002 0.000 0.995 58 G HN 1.447 nan 8.290 nan 0.000 0.611 59 I N -2.204 118.246 120.570 -0.201 0.000 3.860 59 I HA 0.411 4.582 4.170 0.002 0.000 0.319 59 I C 0.598 176.469 176.117 -0.411 0.000 1.279 59 I CA -0.183 60.941 61.300 -0.293 0.000 1.220 59 I CB -0.093 37.706 38.000 -0.335 0.000 1.027 59 I HN 0.367 nan 8.210 nan 0.000 0.428 60 H N 2.255 121.107 119.070 -0.365 0.000 2.482 60 H HA 0.606 5.163 4.556 0.002 0.000 0.344 60 H C -0.598 174.349 175.328 -0.634 0.000 1.151 60 H CA -0.477 55.200 56.048 -0.618 0.000 1.300 60 H CB 1.153 30.174 29.762 -1.236 0.000 1.494 60 H HN 0.337 nan 8.280 nan 0.000 0.542 61 E N 1.011 121.073 120.200 -0.229 0.000 2.413 61 E HA 0.500 4.851 4.350 0.002 0.000 0.277 61 E C -1.815 174.986 176.600 0.335 0.000 0.958 61 E CA -1.107 55.319 56.400 0.044 0.000 0.779 61 E CB 1.890 31.620 29.700 0.049 0.000 1.278 61 E HN 0.427 nan 8.360 nan 0.000 0.456 62 F N 0.691 120.824 119.950 0.305 0.000 2.607 62 F HA 0.496 5.025 4.527 0.002 0.000 0.322 62 F C -1.397 174.571 175.800 0.279 0.000 1.176 62 F CA -0.512 57.675 58.000 0.310 0.000 0.977 62 F CB 1.601 40.836 39.000 0.392 0.000 1.242 62 F HN 0.439 nan 8.300 nan 0.000 0.465 63 K N 3.707 123.849 120.400 -0.430 0.000 2.110 63 K HA 0.749 5.070 4.320 0.002 0.000 0.263 63 K C -0.662 175.581 176.600 -0.595 0.000 0.975 63 K CA -0.793 55.280 56.287 -0.357 0.000 0.895 63 K CB 2.091 34.455 32.500 -0.227 0.000 1.060 63 K HN 0.705 nan 8.250 nan 0.000 0.448 64 T N 0.380 114.769 114.554 -0.275 0.000 2.733 64 T HA 0.173 4.524 4.350 0.002 0.000 0.312 64 T C -1.970 172.676 174.700 -0.090 0.000 1.590 64 T CA -0.858 61.143 62.100 -0.165 0.000 1.005 64 T CB 1.259 70.151 68.868 0.041 0.000 1.528 64 T HN 0.450 nan 8.240 nan 0.000 0.496 65 D N 1.322 121.691 120.400 -0.051 0.000 2.185 65 D HA 0.638 5.279 4.640 0.002 0.000 0.247 65 D C -0.134 176.127 176.300 -0.065 0.000 1.027 65 D CA -0.102 53.868 54.000 -0.050 0.000 0.861 65 D CB 1.837 42.624 40.800 -0.021 0.000 1.202 65 D HN 0.606 nan 8.370 nan 0.000 0.453 66 V N -1.679 118.156 119.914 -0.133 0.000 3.159 66 V HA 0.507 4.628 4.120 0.002 0.000 0.308 66 V C -0.240 175.809 176.094 -0.075 0.000 1.190 66 V CA -1.199 60.996 62.300 -0.175 0.000 1.037 66 V CB 1.411 32.868 31.823 -0.611 0.000 1.060 66 V HN 0.407 nan 8.190 nan 0.000 0.437 67 L N 1.952 123.208 121.223 0.056 0.000 2.540 67 L HA 0.376 4.717 4.340 0.002 0.000 0.276 67 L C 1.172 178.125 176.870 0.138 0.000 1.212 67 L CA 0.789 55.697 54.840 0.112 0.000 0.893 67 L CB 0.943 43.094 42.059 0.153 0.000 1.138 67 L HN 1.041 nan 8.230 nan 0.000 0.491 68 A N 2.620 125.487 122.820 0.078 0.000 2.508 68 A HA 0.534 4.855 4.320 0.002 0.000 0.250 68 A C 0.819 178.411 177.584 0.014 0.000 1.208 68 A CA 0.320 52.387 52.037 0.051 0.000 0.960 68 A CB 0.219 19.218 19.000 -0.001 0.000 1.099 68 A HN 1.019 nan 8.150 nan 0.000 0.542 69 G N 0.310 109.123 108.800 0.021 0.000 2.828 69 G HA2 -0.101 3.859 3.960 0.002 0.000 0.463 69 G HA3 -0.101 3.859 3.960 0.002 0.000 0.463 69 G C -3.084 171.782 174.900 -0.057 0.000 1.394 69 G CA -0.384 44.715 45.100 -0.002 0.000 0.862 69 G HN 0.333 nan 8.290 nan 0.000 0.540 70 P HA 0.476 nan 4.420 nan 0.000 0.281 70 P C -0.303 176.788 177.300 -0.349 0.000 1.252 70 P CA -0.044 62.897 63.100 -0.265 0.000 0.778 70 P CB 0.862 32.388 31.700 -0.291 0.000 0.895 71 L N 3.773 124.737 121.223 -0.433 0.000 2.349 71 L HA 0.365 4.706 4.340 0.002 0.000 0.278 71 L C 0.506 177.126 176.870 -0.415 0.000 0.996 71 L CA -0.555 54.048 54.840 -0.395 0.000 0.825 71 L CB 1.738 43.495 42.059 -0.504 0.000 1.243 71 L HN 0.435 nan 8.230 nan 0.000 0.412 72 W N 1.252 122.531 121.300 -0.036 0.000 3.077 72 W HA 0.131 4.792 4.660 0.002 0.000 0.266 72 W C 0.956 177.530 176.519 0.091 0.000 1.300 72 W CA -0.118 57.256 57.345 0.049 0.000 1.586 72 W CB 0.328 29.801 29.460 0.022 0.000 1.103 72 W HN 0.550 nan 8.180 nan 0.000 0.652 73 S N -1.636 114.175 115.700 0.185 0.000 2.588 73 S HA 0.217 4.688 4.470 0.002 0.000 0.269 73 S C 0.138 174.799 174.600 0.102 0.000 1.157 73 S CA -0.552 57.774 58.200 0.210 0.000 0.824 73 S CB 1.288 64.583 63.200 0.159 0.000 1.126 73 S HN -0.046 nan 8.310 nan 0.000 0.464 74 N N 0.775 119.647 118.700 0.287 0.000 2.188 74 N HA -0.088 4.653 4.740 0.002 0.000 0.184 74 N C 0.973 176.511 175.510 0.047 0.000 1.018 74 N CA 2.107 55.328 53.050 0.286 0.000 0.858 74 N CB -0.370 38.343 38.487 0.377 0.000 0.989 74 N HN 0.630 nan 8.380 nan 0.000 0.426 75 D N 0.188 120.619 120.400 0.052 0.000 2.123 75 D HA -0.178 4.463 4.640 0.002 0.000 0.196 75 D C 1.644 177.911 176.300 -0.055 0.000 0.992 75 D CA 0.881 54.889 54.000 0.014 0.000 0.833 75 D CB -0.302 40.515 40.800 0.028 0.000 0.954 75 D HN 0.534 nan 8.370 nan 0.000 0.455 76 E N 0.185 120.332 120.200 -0.089 0.000 2.072 76 E HA -0.147 4.204 4.350 0.002 0.000 0.191 76 E C 1.963 178.391 176.600 -0.288 0.000 0.985 76 E CA 0.996 57.312 56.400 -0.140 0.000 0.801 76 E CB 0.001 29.650 29.700 -0.085 0.000 0.750 76 E HN 0.174 nan 8.360 nan 0.000 0.452 77 A N 0.947 123.464 122.820 -0.505 0.000 1.902 77 A HA -0.203 4.118 4.320 0.002 0.000 0.217 77 A C 2.151 179.460 177.584 -0.459 0.000 1.181 77 A CA 1.368 52.944 52.037 -0.770 0.000 0.623 77 A CB -0.413 17.537 19.000 -1.750 0.000 0.818 77 A HN 0.256 nan 8.150 nan 0.000 0.443 78 Q N -0.306 119.387 119.800 -0.177 0.000 2.119 78 Q HA -0.139 4.202 4.340 0.002 0.000 0.201 78 Q C 2.024 177.999 176.000 -0.042 0.000 0.972 78 Q CA 1.732 57.568 55.803 0.055 0.000 0.847 78 Q CB -0.369 28.439 28.738 0.116 0.000 0.903 78 Q HN 0.827 nan 8.270 nan 0.000 0.433 79 K N 0.569 120.909 120.400 -0.100 0.000 2.025 79 K HA -0.050 4.271 4.320 0.002 0.000 0.207 79 K C 2.013 178.528 176.600 -0.142 0.000 1.049 79 K CA 0.769 57.003 56.287 -0.089 0.000 0.933 79 K CB 0.050 32.507 32.500 -0.073 0.000 0.714 79 K HN 0.131 nan 8.250 nan 0.000 0.438 80 L N -0.091 120.998 121.223 -0.223 0.000 2.307 80 L HA 0.078 4.419 4.340 0.002 0.000 0.211 80 L C 2.474 179.120 176.870 -0.373 0.000 1.099 80 L CA 0.554 55.249 54.840 -0.242 0.000 0.816 80 L CB -0.507 41.420 42.059 -0.219 0.000 0.952 80 L HN 0.396 nan 8.230 nan 0.000 0.455 81 G N 1.722 110.110 108.800 -0.687 0.000 2.574 81 G HA2 -0.258 3.703 3.960 0.002 0.000 0.220 81 G HA3 -0.258 3.703 3.960 0.002 0.000 0.220 81 G C -0.691 173.796 174.900 -0.687 0.000 1.173 81 G CA 1.050 45.350 45.100 -1.332 0.000 0.772 81 G HN 0.297 nan 8.290 nan 0.000 0.585 82 P HA -0.093 nan 4.420 nan 0.000 0.216 82 P C 1.981 179.266 177.300 -0.026 0.000 1.153 82 P CA 1.544 64.641 63.100 -0.005 0.000 0.858 82 P CB -0.071 31.659 31.700 0.050 0.000 0.789 83 Q N -1.104 118.655 119.800 -0.070 0.000 2.083 83 Q HA -0.068 4.273 4.340 0.002 0.000 0.198 83 Q C 2.199 178.185 176.000 -0.023 0.000 0.969 83 Q CA 1.057 56.836 55.803 -0.040 0.000 0.838 83 Q CB -0.509 28.197 28.738 -0.053 0.000 0.900 83 Q HN 0.276 nan 8.270 nan 0.000 0.436 84 I N 0.689 121.221 120.570 -0.063 0.000 2.226 84 I HA -0.277 3.894 4.170 0.002 0.000 0.245 84 I C 2.413 178.618 176.117 0.147 0.000 1.100 84 I CA 0.960 62.268 61.300 0.014 0.000 1.374 84 I CB -0.418 37.551 38.000 -0.051 0.000 1.057 84 I HN 0.171 nan 8.210 nan 0.000 0.413 85 A N 0.834 123.699 122.820 0.076 0.000 1.902 85 A HA -0.172 4.149 4.320 0.002 0.000 0.217 85 A C 2.550 180.239 177.584 0.175 0.000 1.181 85 A CA 1.838 53.960 52.037 0.141 0.000 0.623 85 A CB -0.813 18.263 19.000 0.127 0.000 0.818 85 A HN 0.438 nan 8.150 nan 0.000 0.443 86 A N 0.361 123.250 122.820 0.117 0.000 1.978 86 A HA -0.104 4.217 4.320 0.002 0.000 0.220 86 A C 2.418 180.077 177.584 0.126 0.000 1.170 86 A CA 2.221 54.325 52.037 0.111 0.000 0.636 86 A CB -0.951 18.086 19.000 0.062 0.000 0.810 86 A HN 1.101 nan 8.150 nan 0.000 0.448 87 S N -2.104 113.656 115.700 0.099 0.000 2.507 87 S HA -0.079 4.392 4.470 0.002 0.000 0.235 87 S C 1.192 175.769 174.600 -0.038 0.000 0.988 87 S CA 0.980 59.187 58.200 0.011 0.000 0.944 87 S CB -0.602 62.556 63.200 -0.070 0.000 0.762 87 S HN 0.586 nan 8.310 nan 0.000 0.526 88 Y N 1.308 121.669 120.300 0.101 0.000 2.507 88 Y HA 0.437 4.987 4.550 0.001 0.000 0.254 88 Y C 1.611 177.639 175.900 0.213 0.000 1.171 88 Y CA -0.348 57.846 58.100 0.157 0.000 1.238 88 Y CB 0.274 38.791 38.460 0.095 0.000 1.148 88 Y HN 0.355 nan 8.280 nan 0.000 0.525 89 G N 0.877 109.856 108.800 0.298 0.000 2.272 89 G HA2 -0.030 3.931 3.960 0.002 0.000 0.280 89 G HA3 -0.030 3.931 3.960 0.002 0.000 0.280 89 G C 0.027 175.082 174.900 0.258 0.000 1.067 89 G CA 0.305 45.577 45.100 0.286 0.000 0.902 89 G HN 0.683 nan 8.290 nan 0.000 0.500 90 A N -1.160 121.749 122.820 0.148 0.000 2.567 90 A HA 0.902 5.222 4.320 0.002 0.000 0.289 90 A C -0.323 177.290 177.584 0.047 0.000 1.177 90 A CA -0.552 51.496 52.037 0.018 0.000 0.694 90 A CB 1.114 19.907 19.000 -0.343 0.000 1.292 90 A HN 0.363 nan 8.150 nan 0.000 0.425 91 E N -0.415 119.800 120.200 0.024 0.000 2.212 91 E HA 0.484 4.835 4.350 0.002 0.000 0.270 91 E C -1.621 175.039 176.600 0.101 0.000 0.956 91 E CA -0.520 55.923 56.400 0.071 0.000 0.825 91 E CB 2.023 31.756 29.700 0.054 0.000 1.167 91 E HN 0.446 nan 8.360 nan 0.000 0.400 92 F N 1.837 121.772 119.950 -0.026 0.000 2.411 92 F HA 0.140 4.668 4.527 0.001 0.000 0.350 92 F C 1.234 177.024 175.800 -0.017 0.000 1.114 92 F CA -0.541 57.442 58.000 -0.029 0.000 1.135 92 F CB 1.093 40.083 39.000 -0.016 0.000 1.120 92 F HN 0.413 nan 8.300 nan 0.000 0.495 93 T N 1.277 115.534 114.554 -0.496 0.000 3.081 93 T HA 0.303 4.654 4.350 0.002 0.000 0.255 93 T C 1.430 175.717 174.700 -0.688 0.000 1.113 93 T CA 0.640 62.464 62.100 -0.460 0.000 1.082 93 T CB -0.229 68.477 68.868 -0.269 0.000 0.939 93 T HN 1.406 nan 8.240 nan 0.000 0.506 94 G N 0.491 108.380 108.800 -1.518 0.000 2.238 94 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 94 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 94 G C -0.031 174.648 174.900 -0.368 0.000 0.996 94 G CA -0.283 44.216 45.100 -1.000 0.000 0.632 94 G HN 0.600 nan 8.290 nan 0.000 0.503 95 Q N 0.274 119.906 119.800 -0.279 0.000 2.259 95 Q HA 0.608 4.949 4.340 0.002 0.000 0.249 95 Q C 0.268 176.444 176.000 0.294 0.000 0.914 95 Q CA -0.015 55.796 55.803 0.013 0.000 0.904 95 Q CB 1.657 30.354 28.738 -0.067 0.000 1.213 95 Q HN 0.903 nan 8.270 nan 0.000 0.428 96 W N 1.063 122.398 121.300 0.058 0.000 2.982 96 W HA 0.620 5.280 4.660 0.001 0.000 0.344 96 W C -1.607 174.928 176.519 0.026 0.000 1.215 96 W CA -0.862 56.533 57.345 0.083 0.000 1.182 96 W CB 0.868 30.427 29.460 0.164 0.000 1.437 96 W HN 0.740 nan 8.180 nan 0.000 0.570 97 R N 0.233 120.667 120.500 -0.112 0.000 2.709 97 R HA 0.500 4.841 4.340 0.002 0.000 0.270 97 R C -1.647 174.620 176.300 -0.056 0.000 1.038 97 R CA -0.706 55.116 56.100 -0.463 0.000 0.872 97 R CB 1.326 31.426 30.300 -0.334 0.000 1.259 97 R HN 0.304 nan 8.270 nan 0.000 0.473 98 T N 2.542 117.028 114.554 -0.114 0.000 2.817 98 T HA 0.307 4.658 4.350 0.002 0.000 0.293 98 T C 1.232 175.904 174.700 -0.045 0.000 0.964 98 T CA -0.582 61.518 62.100 -0.001 0.000 1.085 98 T CB 0.678 69.534 68.868 -0.020 0.000 0.921 98 T HN 0.599 nan 8.240 nan 0.000 0.502 99 I N 0.442 120.997 120.570 -0.025 0.000 3.854 99 I HA 0.408 4.579 4.170 0.002 0.000 0.312 99 I C -0.278 175.823 176.117 -0.026 0.000 1.273 99 I CA -0.065 61.219 61.300 -0.027 0.000 1.298 99 I CB 0.560 38.553 38.000 -0.011 0.000 1.071 99 I HN 0.193 nan 8.210 nan 0.000 0.428 100 V N 2.291 122.185 119.914 -0.033 0.000 2.509 100 V HA 0.251 4.372 4.120 0.002 0.000 0.289 100 V C -0.423 175.642 176.094 -0.049 0.000 1.026 100 V CA -0.675 61.607 62.300 -0.029 0.000 0.872 100 V CB 1.454 33.267 31.823 -0.016 0.000 1.017 100 V HN 0.207 nan 8.190 nan 0.000 0.436 101 E N 2.868 123.047 120.200 -0.036 0.000 2.652 101 E HA 0.239 4.590 4.350 0.002 0.000 0.255 101 E C 1.375 177.957 176.600 -0.031 0.000 0.952 101 E CA 1.264 57.643 56.400 -0.036 0.000 0.947 101 E CB 0.416 30.121 29.700 0.008 0.000 0.912 101 E HN 1.157 nan 8.360 nan 0.000 0.489 102 G N 2.161 110.896 108.800 -0.110 0.000 2.189 102 G HA2 -0.345 3.616 3.960 0.002 0.000 0.267 102 G HA3 -0.345 3.616 3.960 0.002 0.000 0.267 102 G C 0.670 175.544 174.900 -0.043 0.000 0.975 102 G CA 0.554 45.640 45.100 -0.023 0.000 0.644 102 G HN 0.608 nan 8.290 nan 0.000 0.537 103 V N -2.094 117.754 119.914 -0.110 0.000 3.305 103 V HA 0.815 4.936 4.120 0.002 0.000 0.247 103 V C 0.107 176.155 176.094 -0.076 0.000 1.426 103 V CA 1.917 64.188 62.300 -0.049 0.000 1.162 103 V CB 0.750 32.575 31.823 0.003 0.000 0.961 103 V HN 0.862 nan 8.190 nan 0.000 0.449 104 M N 1.170 120.710 119.600 -0.100 0.000 2.414 104 M HA 0.686 5.167 4.480 0.002 0.000 0.287 104 M C -0.890 175.380 176.300 -0.050 0.000 1.181 104 M CA 0.253 55.514 55.300 -0.064 0.000 0.933 104 M CB 2.023 34.613 32.600 -0.017 0.000 1.732 104 M HN 0.430 nan 8.290 nan 0.000 0.486 105 S N 2.857 118.547 115.700 -0.016 0.000 2.704 105 S HA 1.014 5.485 4.470 0.002 0.000 0.296 105 S C -0.977 173.673 174.600 0.084 0.000 1.138 105 S CA -0.151 58.090 58.200 0.069 0.000 0.875 105 S CB 1.666 64.970 63.200 0.173 0.000 1.151 105 S HN 1.699 nan 8.310 nan 0.000 0.500 106 V N -0.939 119.058 119.914 0.137 0.000 3.007 106 V HA 0.862 4.983 4.120 0.002 0.000 0.311 106 V C -0.589 175.616 176.094 0.185 0.000 1.120 106 V CA -1.142 61.220 62.300 0.104 0.000 0.980 106 V CB 1.047 32.902 31.823 0.053 0.000 1.033 106 V HN 1.251 nan 8.190 nan 0.000 0.429 107 I N -0.126 120.523 120.570 0.132 0.000 2.693 107 I HA 0.668 4.839 4.170 0.002 0.000 0.303 107 I C -0.375 175.832 176.117 0.150 0.000 1.025 107 I CA -0.798 60.654 61.300 0.252 0.000 1.086 107 I CB 2.021 40.145 38.000 0.207 0.000 1.268 107 I HN 0.905 nan 8.210 nan 0.000 0.440 108 Q N 5.006 124.919 119.800 0.189 0.000 2.256 108 Q HA 0.601 4.942 4.340 0.002 0.000 0.254 108 Q C -1.013 175.001 176.000 0.022 0.000 0.916 108 Q CA -0.701 55.120 55.803 0.030 0.000 0.932 108 Q CB 1.461 30.181 28.738 -0.030 0.000 1.207 108 Q HN 0.755 nan 8.270 nan 0.000 0.426 109 I N -0.142 120.377 120.570 -0.085 0.000 2.797 109 I HA 0.630 4.801 4.170 0.002 0.000 0.307 109 I C -1.102 174.909 176.117 -0.176 0.000 1.033 109 I CA -1.122 60.099 61.300 -0.132 0.000 1.071 109 I CB 2.074 39.903 38.000 -0.286 0.000 1.255 109 I HN 0.424 nan 8.210 nan 0.000 0.445 110 K N 3.527 123.838 120.400 -0.147 0.000 2.450 110 K HA 0.433 4.754 4.320 0.002 0.000 0.257 110 K C -1.888 174.707 176.600 -0.008 0.000 0.953 110 K CA -0.557 55.695 56.287 -0.058 0.000 0.844 110 K CB 1.198 33.688 32.500 -0.017 0.000 1.103 110 K HN 0.645 nan 8.250 nan 0.000 0.429 111 Y N 1.310 121.731 120.300 0.202 0.000 2.299 111 Y HA 0.217 4.768 4.550 0.002 0.000 0.326 111 Y C 0.562 176.629 175.900 0.280 0.000 1.164 111 Y CA -0.106 58.156 58.100 0.271 0.000 1.234 111 Y CB 1.952 40.632 38.460 0.366 0.000 1.219 111 Y HN 0.382 nan 8.280 nan 0.000 0.497 112 T N 5.421 120.216 114.554 0.401 0.000 2.807 112 T HA 0.606 4.957 4.350 0.002 0.000 0.279 112 T C -1.071 173.818 174.700 0.317 0.000 0.993 112 T CA -0.572 61.666 62.100 0.230 0.000 0.970 112 T CB 0.287 69.234 68.868 0.132 0.000 0.950 112 T HN 0.512 nan 8.240 nan 0.000 0.441 113 F N 0.000 120.060 119.950 0.183 0.000 2.286 113 F HA 0.000 4.528 4.527 0.002 0.000 0.279 113 F CA 0.000 58.091 58.000 0.152 0.000 1.383 113 F CB 0.000 39.053 39.000 0.089 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574