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_A 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 0.000 177.664 177.584 0.133 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 S N -0.095 115.691 115.700 0.143 0.000 2.627 2 S HA 0.991 5.558 4.470 0.161 0.000 0.283 2 S C -0.765 173.988 174.600 0.256 0.000 1.127 2 S CA -0.233 58.071 58.200 0.173 0.000 0.863 2 S CB 1.728 64.963 63.200 0.058 0.000 1.121 2 S HN 2.115 nan 8.310 nan 0.000 0.479 3 Y N -1.442 118.872 120.300 0.023 0.000 2.670 3 Y HA 0.817 5.457 4.550 0.150 0.000 0.334 3 Y C -1.412 174.498 175.900 0.017 0.000 1.185 3 Y CA -1.301 56.809 58.100 0.016 0.000 1.053 3 Y CB 0.747 39.217 38.460 0.015 0.000 1.298 3 Y HN 0.764 nan 8.280 nan 0.000 0.459 4 K N 1.612 122.033 120.400 0.035 0.000 2.318 4 K HA 0.802 5.218 4.320 0.161 0.000 0.249 4 K C -1.408 175.204 176.600 0.021 0.000 0.942 4 K CA -1.041 55.212 56.287 -0.057 0.000 0.808 4 K CB 3.023 35.510 32.500 -0.022 0.000 1.189 4 K HN 0.796 nan 8.250 nan 0.000 0.428 5 V N -1.397 118.501 119.914 -0.027 0.000 3.178 5 V HA 0.508 4.724 4.120 0.161 0.000 0.302 5 V C -1.346 174.744 176.094 -0.007 0.000 1.262 5 V CA -1.212 61.095 62.300 0.013 0.000 1.030 5 V CB 2.048 33.893 31.823 0.037 0.000 1.074 5 V HN 0.623 nan 8.190 nan 0.000 0.438 6 N N 1.831 120.532 118.700 0.002 0.000 2.479 6 N HA 0.682 5.518 4.740 0.161 0.000 0.285 6 N C -0.836 174.657 175.510 -0.029 0.000 1.075 6 N CA -0.173 52.883 53.050 0.009 0.000 0.967 6 N CB 1.610 40.109 38.487 0.020 0.000 1.137 6 N HN 0.769 nan 8.380 nan 0.000 0.472 7 I N 2.549 123.096 120.570 -0.039 0.000 2.474 7 I HA 0.348 4.615 4.170 0.161 0.000 0.294 7 I C -2.202 173.875 176.117 -0.067 0.000 1.005 7 I CA -2.308 58.925 61.300 -0.112 0.000 1.113 7 I CB 2.354 40.218 38.000 -0.227 0.000 1.289 7 I HN 0.150 nan 8.210 nan 0.000 0.436 8 P HA 0.078 nan 4.420 nan 0.000 0.268 8 P C -0.230 177.042 177.300 -0.045 0.000 1.208 8 P CA 0.062 63.138 63.100 -0.040 0.000 0.777 8 P CB 0.825 32.506 31.700 -0.032 0.000 0.875 9 A N 1.487 124.275 122.820 -0.054 0.000 2.653 9 A HA 0.587 5.004 4.320 0.161 0.000 0.248 9 A C 0.755 178.281 177.584 -0.097 0.000 1.211 9 A CA 0.552 52.538 52.037 -0.085 0.000 0.991 9 A CB -0.472 18.450 19.000 -0.131 0.000 1.252 9 A HN 0.789 nan 8.150 nan 0.000 0.593 10 G N 0.374 109.126 108.800 -0.081 0.000 2.760 10 G HA2 -0.078 3.979 3.960 0.161 0.000 0.246 10 G HA3 -0.078 3.979 3.960 0.161 0.000 0.246 10 G C -3.029 171.767 174.900 -0.173 0.000 1.359 10 G CA -0.363 44.682 45.100 -0.091 0.000 0.861 10 G HN 0.413 nan 8.290 nan 0.000 0.541 11 P HA 0.415 nan 4.420 nan 0.000 0.271 11 P C -0.250 176.614 177.300 -0.727 0.000 1.220 11 P CA 0.079 62.850 63.100 -0.547 0.000 0.768 11 P CB 0.744 32.000 31.700 -0.740 0.000 0.848 12 L N 3.835 124.658 121.223 -0.666 0.000 2.325 12 L HA 0.349 4.786 4.340 0.161 0.000 0.281 12 L C 0.676 177.237 176.870 -0.516 0.000 1.004 12 L CA -0.561 53.932 54.840 -0.579 0.000 0.823 12 L CB 1.495 43.203 42.059 -0.584 0.000 1.236 12 L HN 0.465 nan 8.230 nan 0.000 0.415 13 W N 1.609 122.899 121.300 -0.016 0.000 3.139 13 W HA 0.100 4.860 4.660 0.167 0.000 0.260 13 W C 0.871 177.445 176.519 0.091 0.000 1.312 13 W CA -0.173 57.202 57.345 0.050 0.000 1.606 13 W CB 0.326 29.796 29.460 0.017 0.000 1.118 13 W HN 0.574 nan 8.180 nan 0.000 0.675 14 S N -1.897 113.926 115.700 0.205 0.000 2.578 14 S HA 0.109 4.676 4.470 0.161 0.000 0.272 14 S C 0.250 174.945 174.600 0.160 0.000 1.145 14 S CA -0.752 57.588 58.200 0.232 0.000 0.835 14 S CB 0.899 64.199 63.200 0.167 0.000 1.104 14 S HN 0.140 nan 8.310 nan 0.000 0.458 15 N N 0.750 119.665 118.700 0.358 0.000 2.166 15 N HA -0.171 4.666 4.740 0.161 0.000 0.186 15 N C 1.820 177.371 175.510 0.068 0.000 1.019 15 N CA 1.472 54.751 53.050 0.381 0.000 0.856 15 N CB -0.407 38.340 38.487 0.434 0.000 0.993 15 N HN 0.758 nan 8.380 nan 0.000 0.426 16 A N 1.190 124.047 122.820 0.061 0.000 1.908 16 A HA -0.192 4.224 4.320 0.161 0.000 0.218 16 A C 2.094 179.637 177.584 -0.068 0.000 1.181 16 A CA 1.474 53.518 52.037 0.012 0.000 0.627 16 A CB -0.696 18.323 19.000 0.031 0.000 0.818 16 A HN 0.542 nan 8.150 nan 0.000 0.445 17 E N -0.313 119.824 120.200 -0.105 0.000 2.047 17 E HA -0.105 4.341 4.350 0.161 0.000 0.191 17 E C 2.240 178.641 176.600 -0.332 0.000 0.987 17 E CA 0.918 57.218 56.400 -0.167 0.000 0.799 17 E CB -0.236 29.390 29.700 -0.123 0.000 0.752 17 E HN 0.527 nan 8.360 nan 0.000 0.449 18 A N 1.091 123.566 122.820 -0.575 0.000 1.908 18 A HA -0.218 4.198 4.320 0.161 0.000 0.218 18 A C 2.099 179.333 177.584 -0.584 0.000 1.181 18 A CA 1.388 52.882 52.037 -0.904 0.000 0.627 18 A CB -0.458 17.282 19.000 -2.100 0.000 0.818 18 A HN 0.250 nan 8.150 nan 0.000 0.445 19 Q N -0.405 119.235 119.800 -0.267 0.000 2.224 19 Q HA -0.166 4.270 4.340 0.161 0.000 0.203 19 Q C 1.990 177.933 176.000 -0.095 0.000 0.970 19 Q CA 1.610 57.412 55.803 -0.002 0.000 0.865 19 Q CB -0.309 28.485 28.738 0.094 0.000 0.922 19 Q HN 0.849 nan 8.270 nan 0.000 0.445 20 Q N -0.733 118.967 119.800 -0.167 0.000 2.250 20 Q HA 0.018 4.455 4.340 0.161 0.000 0.200 20 Q C 2.062 177.935 176.000 -0.213 0.000 0.941 20 Q CA 0.648 56.365 55.803 -0.143 0.000 0.872 20 Q CB 0.530 29.205 28.738 -0.105 0.000 0.965 20 Q HN 0.125 nan 8.270 nan 0.000 0.480 21 V N 0.006 119.735 119.914 -0.308 0.000 2.725 21 V HA -0.035 4.181 4.120 0.161 0.000 0.247 21 V C 2.154 177.975 176.094 -0.454 0.000 1.058 21 V CA 1.548 63.655 62.300 -0.322 0.000 1.080 21 V CB -0.750 30.888 31.823 -0.307 0.000 0.713 21 V HN 0.461 nan 8.190 nan 0.000 0.465 22 G N 1.373 109.693 108.800 -0.801 0.000 2.513 22 G HA2 -0.239 3.818 3.960 0.161 0.000 0.219 22 G HA3 -0.239 3.818 3.960 0.161 0.000 0.219 22 G C -0.228 174.219 174.900 -0.756 0.000 1.160 22 G CA 1.345 45.634 45.100 -1.352 0.000 0.767 22 G HN 0.487 nan 8.290 nan 0.000 0.571 23 P HA -0.054 nan 4.420 nan 0.000 0.218 23 P C 1.876 179.120 177.300 -0.093 0.000 1.148 23 P CA 1.213 64.262 63.100 -0.086 0.000 0.822 23 P CB 0.093 31.783 31.700 -0.016 0.000 0.784 24 K N -0.615 119.698 120.400 -0.146 0.000 2.103 24 K HA 0.021 4.438 4.320 0.161 0.000 0.204 24 K C 2.098 178.642 176.600 -0.094 0.000 1.052 24 K CA 1.065 57.283 56.287 -0.114 0.000 0.945 24 K CB -0.992 31.434 32.500 -0.124 0.000 0.722 24 K HN 0.267 nan 8.250 nan 0.000 0.443 25 I N 1.010 121.514 120.570 -0.110 0.000 2.252 25 I HA -0.221 4.045 4.170 0.161 0.000 0.245 25 I C 2.401 178.561 176.117 0.071 0.000 1.102 25 I CA 0.979 62.265 61.300 -0.022 0.000 1.385 25 I CB -0.378 37.577 38.000 -0.075 0.000 1.064 25 I HN 0.018 nan 8.210 nan 0.000 0.414 26 A N 0.920 123.753 122.820 0.020 0.000 1.877 26 A HA -0.167 4.250 4.320 0.161 0.000 0.216 26 A C 2.562 180.179 177.584 0.054 0.000 1.186 26 A CA 1.857 53.940 52.037 0.076 0.000 0.620 26 A CB -0.835 18.230 19.000 0.108 0.000 0.822 26 A HN 0.419 nan 8.150 nan 0.000 0.443 27 A N -0.145 122.675 122.820 -0.000 0.000 1.933 27 A HA 0.138 4.554 4.320 0.161 0.000 0.218 27 A C 2.452 179.979 177.584 -0.096 0.000 1.175 27 A CA 2.063 54.075 52.037 -0.041 0.000 0.628 27 A CB -0.961 18.001 19.000 -0.064 0.000 0.814 27 A HN 1.122 nan 8.150 nan 0.000 0.444 28 A N -1.745 121.005 122.820 -0.116 0.000 2.070 28 A HA -0.138 4.279 4.320 0.161 0.000 0.220 28 A C 1.658 179.006 177.584 -0.394 0.000 1.159 28 A CA 1.309 53.190 52.037 -0.260 0.000 0.656 28 A CB -0.606 18.244 19.000 -0.250 0.000 0.800 28 A HN 0.668 nan 8.150 nan 0.000 0.453 29 H N -1.029 118.006 119.070 -0.059 0.000 2.486 29 H HA 0.210 4.751 4.556 -0.025 0.000 0.284 29 H C -0.240 175.092 175.328 0.008 0.000 1.103 29 H CA 0.212 56.255 56.048 -0.008 0.000 1.089 29 H CB 0.036 29.805 29.762 0.011 0.000 1.603 29 H HN 0.641 nan 8.280 nan 0.000 0.557 30 Q N -0.088 119.731 119.800 0.031 0.000 2.457 30 Q HA -0.154 4.282 4.340 0.161 0.000 0.283 30 Q C 0.489 176.527 176.000 0.063 0.000 1.234 30 Q CA 0.671 56.502 55.803 0.048 0.000 0.877 30 Q CB -1.165 27.627 28.738 0.091 0.000 1.250 30 Q HN 0.633 nan 8.270 nan 0.000 0.481 31 G N -0.320 108.514 108.800 0.057 0.000 3.140 31 G HA2 0.633 4.690 3.960 0.161 0.000 0.271 31 G HA3 0.633 4.690 3.960 0.161 0.000 0.271 31 G C -0.877 174.049 174.900 0.043 0.000 1.370 31 G CA -0.620 44.500 45.100 0.033 0.000 1.014 31 G HN 0.086 nan 8.290 nan 0.000 0.541 32 N N -0.183 118.540 118.700 0.038 0.000 2.346 32 N HA 0.281 5.117 4.740 0.161 0.000 0.289 32 N C -1.506 174.068 175.510 0.107 0.000 1.027 32 N CA -0.448 52.640 53.050 0.064 0.000 0.864 32 N CB 2.499 41.004 38.487 0.030 0.000 1.370 32 N HN 0.318 nan 8.380 nan 0.000 0.481 33 F N 2.434 122.374 119.950 -0.016 0.000 2.543 33 F HA 0.043 4.665 4.527 0.158 0.000 0.375 33 F C 1.917 177.717 175.800 -0.001 0.000 1.075 33 F CA -0.062 57.932 58.000 -0.011 0.000 1.225 33 F CB 0.621 39.612 39.000 -0.015 0.000 1.099 33 F HN 0.505 nan 8.300 nan 0.000 0.561 34 T N 1.667 115.909 114.554 -0.520 0.000 3.067 34 T HA 0.279 4.725 4.350 0.161 0.000 0.261 34 T C 1.508 175.801 174.700 -0.678 0.000 1.110 34 T CA 0.656 62.481 62.100 -0.458 0.000 1.113 34 T CB -0.320 68.389 68.868 -0.264 0.000 0.917 34 T HN 1.412 nan 8.240 nan 0.000 0.499 35 G N 0.497 108.377 108.800 -1.534 0.000 2.232 35 G HA2 -0.180 3.876 3.960 0.161 0.000 0.226 35 G HA3 -0.180 3.876 3.960 0.161 0.000 0.226 35 G C -0.037 174.648 174.900 -0.359 0.000 0.996 35 G CA -0.213 44.322 45.100 -0.943 0.000 0.626 35 G HN 0.616 nan 8.290 nan 0.000 0.509 36 Q N 0.353 119.967 119.800 -0.310 0.000 2.261 36 Q HA 0.597 5.033 4.340 0.161 0.000 0.252 36 Q C 0.252 176.417 176.000 0.276 0.000 0.915 36 Q CA -0.078 55.725 55.803 -0.001 0.000 0.915 36 Q CB 1.529 30.231 28.738 -0.059 0.000 1.204 36 Q HN 0.871 nan 8.270 nan 0.000 0.421 37 W N 0.090 121.434 121.300 0.074 0.000 2.982 37 W HA 0.632 5.385 4.660 0.156 0.000 0.344 37 W C -1.807 174.737 176.519 0.041 0.000 1.215 37 W CA -0.667 56.743 57.345 0.108 0.000 1.182 37 W CB 1.078 30.656 29.460 0.197 0.000 1.437 37 W HN 0.531 nan 8.180 nan 0.000 0.570 38 T N 0.579 115.090 114.554 -0.073 0.000 2.886 38 T HA 0.361 4.807 4.350 0.161 0.000 0.330 38 T C -1.357 173.299 174.700 -0.072 0.000 1.488 38 T CA -0.141 61.705 62.100 -0.423 0.000 1.054 38 T CB 1.566 70.261 68.868 -0.288 0.000 1.348 38 T HN 0.521 nan 8.240 nan 0.000 0.489 39 T N 2.562 117.031 114.554 -0.142 0.000 2.832 39 T HA 0.380 4.827 4.350 0.161 0.000 0.296 39 T C 1.628 176.305 174.700 -0.039 0.000 0.968 39 T CA -0.030 62.069 62.100 -0.001 0.000 1.107 39 T CB 0.927 69.795 68.868 -0.001 0.000 0.916 39 T HN 0.653 nan 8.240 nan 0.000 0.517 40 V N 1.695 121.598 119.914 -0.019 0.000 3.523 40 V HA 0.407 4.624 4.120 0.161 0.000 0.255 40 V C 0.310 176.393 176.094 -0.019 0.000 1.226 40 V CA 0.087 62.373 62.300 -0.023 0.000 1.092 40 V CB 0.208 32.023 31.823 -0.014 0.000 0.817 40 V HN 0.506 nan 8.190 nan 0.000 0.458 41 V N 1.553 121.456 119.914 -0.019 0.000 2.488 41 V HA 0.418 4.634 4.120 0.161 0.000 0.293 41 V C -0.212 175.877 176.094 -0.008 0.000 1.027 41 V CA -0.570 61.724 62.300 -0.010 0.000 0.862 41 V CB 1.568 33.387 31.823 -0.006 0.000 1.008 41 V HN 0.340 nan 8.190 nan 0.000 0.428 42 E N 2.462 122.668 120.200 0.011 0.000 2.652 42 E HA -0.032 4.414 4.350 0.161 0.000 0.255 42 E C 0.961 177.601 176.600 0.067 0.000 0.952 42 E CA 0.920 57.342 56.400 0.037 0.000 0.947 42 E CB 0.541 30.272 29.700 0.051 0.000 0.912 42 E HN 0.882 nan 8.360 nan 0.000 0.489 43 S N 1.661 117.416 115.700 0.092 0.000 3.402 43 S HA -0.295 4.271 4.470 0.161 0.000 0.329 43 S C 0.459 175.133 174.600 0.123 0.000 1.194 43 S CA 1.056 59.393 58.200 0.228 0.000 0.951 43 S CB -1.078 62.358 63.200 0.392 0.000 0.975 43 S HN 0.738 nan 8.310 nan 0.000 0.574 44 A N -1.693 121.109 122.820 -0.030 0.000 2.010 44 A HA 0.740 5.156 4.320 0.161 0.000 0.193 44 A C 0.134 177.674 177.584 -0.073 0.000 1.659 44 A CA 0.858 52.888 52.037 -0.013 0.000 1.175 44 A CB 0.543 19.558 19.000 0.024 0.000 1.301 44 A HN 0.592 nan 8.150 nan 0.000 0.448 45 M N -0.015 119.526 119.600 -0.098 0.000 2.365 45 M HA 0.649 5.225 4.480 0.161 0.000 0.288 45 M C -1.987 174.270 176.300 -0.071 0.000 1.152 45 M CA -0.149 55.099 55.300 -0.085 0.000 0.948 45 M CB 2.087 34.663 32.600 -0.040 0.000 1.729 45 M HN 0.023 nan 8.290 nan 0.000 0.487 46 S N 1.925 117.592 115.700 -0.055 0.000 2.599 46 S HA 0.964 5.530 4.470 0.161 0.000 0.287 46 S C -1.317 173.318 174.600 0.058 0.000 1.105 46 S CA -0.675 57.553 58.200 0.047 0.000 0.899 46 S CB 2.053 65.317 63.200 0.106 0.000 1.100 46 S HN 1.093 nan 8.310 nan 0.000 0.482 47 V N -0.628 119.367 119.914 0.134 0.000 2.914 47 V HA 0.992 5.209 4.120 0.161 0.000 0.314 47 V C -0.629 175.591 176.094 0.209 0.000 1.084 47 V CA -0.953 61.409 62.300 0.104 0.000 0.963 47 V CB 1.390 33.248 31.823 0.059 0.000 1.025 47 V HN 0.845 nan 8.190 nan 0.000 0.432 48 V N -0.125 119.886 119.914 0.161 0.000 2.604 48 V HA 0.668 4.884 4.120 0.161 0.000 0.305 48 V C -0.230 176.024 176.094 0.266 0.000 1.043 48 V CA -0.588 61.896 62.300 0.307 0.000 0.888 48 V CB 1.516 33.417 31.823 0.131 0.000 0.995 48 V HN 1.160 nan 8.190 nan 0.000 0.429 49 E N 2.582 122.969 120.200 0.312 0.000 2.259 49 E HA 0.545 4.991 4.350 0.161 0.000 0.281 49 E C -1.270 175.417 176.600 0.146 0.000 1.037 49 E CA -0.385 56.097 56.400 0.136 0.000 0.854 49 E CB 1.532 31.256 29.700 0.040 0.000 1.051 49 E HN 0.719 nan 8.360 nan 0.000 0.409 50 V N 4.743 124.695 119.914 0.064 0.000 2.588 50 V HA 0.194 4.410 4.120 0.161 0.000 0.304 50 V C -0.289 175.764 176.094 -0.068 0.000 1.042 50 V CA -0.813 61.511 62.300 0.040 0.000 0.877 50 V CB 1.697 33.538 31.823 0.030 0.000 0.996 50 V HN 0.741 nan 8.190 nan 0.000 0.425 51 E N 4.585 124.743 120.200 -0.070 0.000 2.152 51 E HA 0.533 4.980 4.350 0.161 0.000 0.285 51 E C -1.290 175.203 176.600 -0.179 0.000 1.043 51 E CA -0.356 55.964 56.400 -0.134 0.000 0.839 51 E CB 0.831 30.487 29.700 -0.073 0.000 1.069 51 E HN 0.563 nan 8.360 nan 0.000 0.399 52 L N 3.121 124.107 121.223 -0.396 0.000 2.334 52 L HA 0.370 4.807 4.340 0.161 0.000 0.270 52 L C 0.118 176.849 176.870 -0.232 0.000 1.018 52 L CA -1.190 53.426 54.840 -0.375 0.000 0.811 52 L CB 1.708 43.396 42.059 -0.617 0.000 1.271 52 L HN 0.456 nan 8.230 nan 0.000 0.443 53 Q N 0.501 120.303 119.800 0.004 0.000 2.230 53 Q HA 0.216 4.652 4.340 0.161 0.000 0.253 53 Q C 0.844 177.015 176.000 0.285 0.000 0.919 53 Q CA -0.348 55.535 55.803 0.133 0.000 0.908 53 Q CB 2.293 31.097 28.738 0.111 0.000 1.245 53 Q HN 0.451 nan 8.270 nan 0.000 0.437 54 V N 1.185 121.275 119.914 0.293 0.000 2.343 54 V HA -0.181 4.036 4.120 0.161 0.000 0.247 54 V C 0.882 177.078 176.094 0.171 0.000 1.051 54 V CA 1.747 64.192 62.300 0.242 0.000 1.036 54 V CB -0.119 31.778 31.823 0.123 0.000 0.654 54 V HN 0.726 nan 8.190 nan 0.000 0.451 55 E N 0.679 120.964 120.200 0.142 0.000 2.218 55 E HA 0.238 4.684 4.350 0.161 0.000 0.263 55 E C -0.933 175.741 176.600 0.124 0.000 0.879 55 E CA -0.616 55.855 56.400 0.119 0.000 0.762 55 E CB 0.865 30.616 29.700 0.086 0.000 1.166 55 E HN 0.317 nan 8.360 nan 0.000 0.415 56 N N 3.082 121.867 118.700 0.142 0.000 2.444 56 N HA 0.197 5.033 4.740 0.161 0.000 0.271 56 N C -0.451 175.136 175.510 0.129 0.000 1.069 56 N CA 0.056 53.197 53.050 0.151 0.000 0.965 56 N CB 1.714 40.321 38.487 0.201 0.000 1.092 56 N HN 0.590 nan 8.380 nan 0.000 0.476 57 T N -1.429 113.192 114.554 0.112 0.000 2.926 57 T HA 0.917 5.363 4.350 0.161 0.000 0.289 57 T C 0.352 175.100 174.700 0.080 0.000 1.054 57 T CA -0.840 61.309 62.100 0.082 0.000 1.015 57 T CB 2.239 71.143 68.868 0.060 0.000 1.167 57 T HN 0.586 nan 8.240 nan 0.000 0.526 58 G N -0.315 108.506 108.800 0.035 0.000 2.361 58 G HA2 0.292 4.348 3.960 0.161 0.000 0.305 58 G HA3 0.292 4.348 3.960 0.161 0.000 0.305 58 G C 0.030 174.880 174.900 -0.083 0.000 1.367 58 G CA -0.314 44.792 45.100 0.009 0.000 0.951 58 G HN 1.412 nan 8.290 nan 0.000 0.615 59 I N -2.149 118.312 120.570 -0.182 0.000 3.860 59 I HA 0.423 4.690 4.170 0.161 0.000 0.319 59 I C 0.482 176.286 176.117 -0.521 0.000 1.279 59 I CA -0.165 60.935 61.300 -0.333 0.000 1.220 59 I CB -0.138 37.631 38.000 -0.385 0.000 1.027 59 I HN 0.320 nan 8.210 nan 0.000 0.428 60 H N 1.941 120.768 119.070 -0.406 0.000 2.567 60 H HA 0.697 5.349 4.556 0.160 0.000 0.345 60 H C -0.721 174.194 175.328 -0.689 0.000 1.169 60 H CA -0.618 55.039 56.048 -0.651 0.000 1.227 60 H CB 1.291 30.348 29.762 -1.175 0.000 1.607 60 H HN 0.277 nan 8.280 nan 0.000 0.534 61 E N 0.708 120.761 120.200 -0.243 0.000 2.366 61 E HA 0.482 4.928 4.350 0.161 0.000 0.278 61 E C -1.875 174.981 176.600 0.426 0.000 0.923 61 E CA -1.044 55.409 56.400 0.089 0.000 0.761 61 E CB 1.851 31.589 29.700 0.063 0.000 1.231 61 E HN 0.404 nan 8.360 nan 0.000 0.443 62 F N 1.282 121.478 119.950 0.409 0.000 2.573 62 F HA 0.552 5.165 4.527 0.144 0.000 0.316 62 F C -1.347 174.624 175.800 0.286 0.000 1.148 62 F CA -0.619 57.597 58.000 0.360 0.000 0.940 62 F CB 1.748 40.993 39.000 0.408 0.000 1.214 62 F HN 0.471 nan 8.300 nan 0.000 0.448 63 K N 3.767 123.859 120.400 -0.513 0.000 2.164 63 K HA 0.729 5.146 4.320 0.161 0.000 0.258 63 K C -0.745 175.411 176.600 -0.740 0.000 0.951 63 K CA -0.820 55.197 56.287 -0.450 0.000 0.844 63 K CB 2.165 34.517 32.500 -0.246 0.000 1.099 63 K HN 0.729 nan 8.250 nan 0.000 0.435 64 T N 0.385 114.694 114.554 -0.408 0.000 2.718 64 T HA 0.188 4.634 4.350 0.161 0.000 0.306 64 T C -1.939 172.671 174.700 -0.149 0.000 1.485 64 T CA -0.839 61.099 62.100 -0.272 0.000 0.997 64 T CB 1.296 70.087 68.868 -0.128 0.000 1.504 64 T HN 0.438 nan 8.240 nan 0.000 0.497 65 D N 1.477 121.824 120.400 -0.088 0.000 2.192 65 D HA 0.607 5.343 4.640 0.161 0.000 0.246 65 D C -0.145 176.102 176.300 -0.089 0.000 1.042 65 D CA -0.075 53.882 54.000 -0.072 0.000 0.847 65 D CB 1.833 42.614 40.800 -0.032 0.000 1.186 65 D HN 0.579 nan 8.370 nan 0.000 0.461 66 V N -1.246 118.570 119.914 -0.164 0.000 3.040 66 V HA 0.530 4.747 4.120 0.161 0.000 0.312 66 V C -0.003 176.029 176.094 -0.103 0.000 1.115 66 V CA -1.184 60.986 62.300 -0.218 0.000 0.998 66 V CB 1.457 32.837 31.823 -0.738 0.000 1.042 66 V HN 0.384 nan 8.190 nan 0.000 0.433 67 L N 2.041 123.285 121.223 0.035 0.000 2.514 67 L HA 0.433 4.869 4.340 0.161 0.000 0.280 67 L C 1.105 178.039 176.870 0.107 0.000 1.223 67 L CA 0.734 55.625 54.840 0.085 0.000 0.864 67 L CB 0.899 43.033 42.059 0.125 0.000 1.118 67 L HN 1.028 nan 8.230 nan 0.000 0.494 68 A N 2.198 125.044 122.820 0.044 0.000 2.585 68 A HA 0.547 4.963 4.320 0.161 0.000 0.266 68 A C 0.725 178.287 177.584 -0.036 0.000 1.178 68 A CA 0.294 52.334 52.037 0.006 0.000 0.966 68 A CB 0.194 19.154 19.000 -0.067 0.000 1.170 68 A HN 1.034 nan 8.150 nan 0.000 0.558 69 G N 0.428 109.215 108.800 -0.021 0.000 2.782 69 G HA2 -0.109 3.948 3.960 0.161 0.000 0.228 69 G HA3 -0.109 3.948 3.960 0.161 0.000 0.228 69 G C -3.058 171.764 174.900 -0.130 0.000 1.372 69 G CA -0.356 44.714 45.100 -0.050 0.000 0.862 69 G HN 0.372 nan 8.290 nan 0.000 0.547 70 P HA 0.460 nan 4.420 nan 0.000 0.282 70 P C -0.304 176.625 177.300 -0.619 0.000 1.262 70 P CA -0.043 62.780 63.100 -0.461 0.000 0.773 70 P CB 0.773 32.142 31.700 -0.551 0.000 0.879 71 L N 4.058 124.928 121.223 -0.589 0.000 2.305 71 L HA 0.369 4.805 4.340 0.161 0.000 0.284 71 L C 0.654 177.239 176.870 -0.475 0.000 1.013 71 L CA -0.578 53.949 54.840 -0.522 0.000 0.819 71 L CB 1.435 43.138 42.059 -0.593 0.000 1.227 71 L HN 0.436 nan 8.230 nan 0.000 0.417 72 W N 1.590 122.885 121.300 -0.008 0.000 3.139 72 W HA 0.103 4.863 4.660 0.166 0.000 0.260 72 W C 0.880 177.461 176.519 0.105 0.000 1.312 72 W CA -0.133 57.249 57.345 0.061 0.000 1.606 72 W CB 0.276 29.752 29.460 0.026 0.000 1.118 72 W HN 0.581 nan 8.180 nan 0.000 0.675 73 S N -1.880 113.951 115.700 0.218 0.000 2.595 73 S HA 0.144 4.710 4.470 0.161 0.000 0.270 73 S C 0.054 174.764 174.600 0.183 0.000 1.145 73 S CA -0.604 57.746 58.200 0.249 0.000 0.825 73 S CB 1.071 64.379 63.200 0.181 0.000 1.107 73 S HN -0.033 nan 8.310 nan 0.000 0.461 74 N N 0.804 119.723 118.700 0.365 0.000 2.188 74 N HA -0.092 4.744 4.740 0.161 0.000 0.184 74 N C 0.966 176.531 175.510 0.093 0.000 1.018 74 N CA 2.137 55.416 53.050 0.383 0.000 0.858 74 N CB -0.318 38.422 38.487 0.423 0.000 0.989 74 N HN 0.601 nan 8.380 nan 0.000 0.426 75 D N 0.275 120.723 120.400 0.080 0.000 2.104 75 D HA -0.195 4.541 4.640 0.161 0.000 0.194 75 D C 1.617 177.895 176.300 -0.038 0.000 0.994 75 D CA 0.999 55.017 54.000 0.031 0.000 0.830 75 D CB -0.387 40.439 40.800 0.042 0.000 0.959 75 D HN 0.571 nan 8.370 nan 0.000 0.452 76 E N 0.413 120.572 120.200 -0.068 0.000 2.106 76 E HA -0.125 4.321 4.350 0.161 0.000 0.192 76 E C 1.974 178.407 176.600 -0.279 0.000 0.984 76 E CA 0.978 57.302 56.400 -0.125 0.000 0.806 76 E CB 0.014 29.669 29.700 -0.075 0.000 0.750 76 E HN 0.163 nan 8.360 nan 0.000 0.458 77 A N 0.859 123.384 122.820 -0.491 0.000 1.902 77 A HA -0.190 4.226 4.320 0.161 0.000 0.217 77 A C 2.142 179.441 177.584 -0.476 0.000 1.181 77 A CA 1.294 52.847 52.037 -0.805 0.000 0.623 77 A CB -0.381 17.511 19.000 -1.846 0.000 0.818 77 A HN 0.249 nan 8.150 nan 0.000 0.443 78 Q N -0.348 119.345 119.800 -0.179 0.000 2.224 78 Q HA -0.119 4.318 4.340 0.161 0.000 0.203 78 Q C 1.974 177.966 176.000 -0.012 0.000 0.970 78 Q CA 1.657 57.497 55.803 0.061 0.000 0.865 78 Q CB -0.297 28.506 28.738 0.109 0.000 0.922 78 Q HN 0.825 nan 8.270 nan 0.000 0.445 79 K N 0.499 120.847 120.400 -0.086 0.000 2.044 79 K HA -0.011 4.406 4.320 0.161 0.000 0.204 79 K C 1.964 178.491 176.600 -0.122 0.000 1.049 79 K CA 0.596 56.839 56.287 -0.074 0.000 0.945 79 K CB 0.118 32.580 32.500 -0.062 0.000 0.724 79 K HN 0.127 nan 8.250 nan 0.000 0.440 80 L N -0.115 120.985 121.223 -0.205 0.000 2.307 80 L HA 0.098 4.534 4.340 0.161 0.000 0.211 80 L C 2.465 179.125 176.870 -0.350 0.000 1.099 80 L CA 0.557 55.259 54.840 -0.231 0.000 0.816 80 L CB -0.469 41.456 42.059 -0.225 0.000 0.952 80 L HN 0.363 nan 8.230 nan 0.000 0.455 81 G N 1.740 110.169 108.800 -0.618 0.000 2.513 81 G HA2 -0.237 3.819 3.960 0.161 0.000 0.219 81 G HA3 -0.237 3.819 3.960 0.161 0.000 0.219 81 G C -0.684 173.858 174.900 -0.597 0.000 1.160 81 G CA 0.960 45.348 45.100 -1.186 0.000 0.767 81 G HN 0.309 nan 8.290 nan 0.000 0.571 82 P HA -0.079 nan 4.420 nan 0.000 0.215 82 P C 1.944 179.231 177.300 -0.022 0.000 1.153 82 P CA 1.375 64.485 63.100 0.016 0.000 0.853 82 P CB -0.037 31.698 31.700 0.059 0.000 0.788 83 Q N -1.070 118.690 119.800 -0.067 0.000 2.123 83 Q HA -0.043 4.393 4.340 0.161 0.000 0.199 83 Q C 2.182 178.164 176.000 -0.030 0.000 0.966 83 Q CA 1.016 56.793 55.803 -0.043 0.000 0.845 83 Q CB -0.474 28.231 28.738 -0.055 0.000 0.907 83 Q HN 0.284 nan 8.270 nan 0.000 0.439 84 I N 0.716 121.242 120.570 -0.073 0.000 2.252 84 I HA -0.251 4.015 4.170 0.161 0.000 0.245 84 I C 2.399 178.592 176.117 0.128 0.000 1.102 84 I CA 0.891 62.190 61.300 -0.003 0.000 1.385 84 I CB -0.360 37.593 38.000 -0.078 0.000 1.064 84 I HN 0.149 nan 8.210 nan 0.000 0.414 85 A N 0.828 123.675 122.820 0.047 0.000 1.902 85 A HA -0.147 4.269 4.320 0.161 0.000 0.217 85 A C 2.550 180.228 177.584 0.157 0.000 1.181 85 A CA 1.764 53.865 52.037 0.107 0.000 0.623 85 A CB -0.779 18.277 19.000 0.093 0.000 0.818 85 A HN 0.423 nan 8.150 nan 0.000 0.443 86 A N 0.404 123.288 122.820 0.106 0.000 1.972 86 A HA -0.093 4.323 4.320 0.161 0.000 0.219 86 A C 2.417 180.073 177.584 0.121 0.000 1.169 86 A CA 2.179 54.279 52.037 0.104 0.000 0.635 86 A CB -0.947 18.087 19.000 0.055 0.000 0.810 86 A HN 1.074 nan 8.150 nan 0.000 0.446 87 S N -2.067 113.690 115.700 0.095 0.000 2.507 87 S HA -0.094 4.473 4.470 0.161 0.000 0.235 87 S C 1.255 175.840 174.600 -0.024 0.000 0.988 87 S CA 1.048 59.257 58.200 0.014 0.000 0.944 87 S CB -0.614 62.545 63.200 -0.068 0.000 0.762 87 S HN 0.590 nan 8.310 nan 0.000 0.526 88 Y N 1.327 121.685 120.300 0.096 0.000 2.467 88 Y HA 0.430 5.139 4.550 0.266 0.000 0.250 88 Y C 1.651 177.682 175.900 0.218 0.000 1.155 88 Y CA -0.279 57.913 58.100 0.154 0.000 1.249 88 Y CB 0.289 38.803 38.460 0.090 0.000 1.146 88 Y HN 0.368 nan 8.280 nan 0.000 0.524 89 G N 0.763 109.744 108.800 0.302 0.000 2.246 89 G HA2 -0.041 4.015 3.960 0.161 0.000 0.273 89 G HA3 -0.041 4.015 3.960 0.161 0.000 0.273 89 G C 0.054 175.116 174.900 0.270 0.000 1.055 89 G CA 0.280 45.554 45.100 0.292 0.000 0.851 89 G HN 0.673 nan 8.290 nan 0.000 0.500 90 A N -1.203 121.713 122.820 0.160 0.000 2.524 90 A HA 0.921 5.338 4.320 0.161 0.000 0.289 90 A C -0.342 177.270 177.584 0.047 0.000 1.248 90 A CA -0.505 51.553 52.037 0.035 0.000 0.712 90 A CB 1.104 19.912 19.000 -0.320 0.000 1.312 90 A HN 0.368 nan 8.150 nan 0.000 0.441 91 E N -0.481 119.730 120.200 0.019 0.000 2.221 91 E HA 0.491 4.938 4.350 0.161 0.000 0.268 91 E C -1.643 175.015 176.600 0.096 0.000 0.933 91 E CA -0.562 55.876 56.400 0.064 0.000 0.809 91 E CB 2.110 31.840 29.700 0.050 0.000 1.190 91 E HN 0.437 nan 8.360 nan 0.000 0.406 92 F N 1.908 121.834 119.950 -0.041 0.000 2.410 92 F HA 0.132 4.754 4.527 0.159 0.000 0.348 92 F C 1.286 177.068 175.800 -0.031 0.000 1.106 92 F CA -0.523 57.450 58.000 -0.045 0.000 1.163 92 F CB 1.087 40.067 39.000 -0.034 0.000 1.129 92 F HN 0.442 nan 8.300 nan 0.000 0.516 93 T N 1.179 115.442 114.554 -0.485 0.000 3.067 93 T HA 0.298 4.744 4.350 0.161 0.000 0.257 93 T C 1.435 175.696 174.700 -0.732 0.000 1.105 93 T CA 0.667 62.486 62.100 -0.469 0.000 1.104 93 T CB -0.231 68.472 68.868 -0.274 0.000 0.925 93 T HN 1.379 nan 8.240 nan 0.000 0.498 94 G N 0.542 108.350 108.800 -1.653 0.000 2.238 94 G HA2 -0.172 3.884 3.960 0.161 0.000 0.217 94 G HA3 -0.172 3.884 3.960 0.161 0.000 0.217 94 G C -0.046 174.613 174.900 -0.402 0.000 0.996 94 G CA -0.280 44.146 45.100 -1.123 0.000 0.632 94 G HN 0.605 nan 8.290 nan 0.000 0.503 95 Q N 0.367 119.993 119.800 -0.290 0.000 2.259 95 Q HA 0.617 5.053 4.340 0.161 0.000 0.249 95 Q C 0.274 176.466 176.000 0.320 0.000 0.914 95 Q CA -0.070 55.749 55.803 0.025 0.000 0.904 95 Q CB 1.549 30.251 28.738 -0.060 0.000 1.213 95 Q HN 0.904 nan 8.270 nan 0.000 0.428 96 W N 1.069 122.415 121.300 0.076 0.000 2.982 96 W HA 0.635 5.389 4.660 0.156 0.000 0.344 96 W C -1.559 174.977 176.519 0.029 0.000 1.215 96 W CA -0.914 56.488 57.345 0.096 0.000 1.182 96 W CB 0.872 30.437 29.460 0.174 0.000 1.437 96 W HN 0.718 nan 8.180 nan 0.000 0.570 97 R N 0.258 120.700 120.500 -0.096 0.000 2.687 97 R HA 0.510 4.947 4.340 0.161 0.000 0.265 97 R C -1.614 174.635 176.300 -0.084 0.000 1.048 97 R CA -0.673 55.172 56.100 -0.425 0.000 0.884 97 R CB 1.430 31.549 30.300 -0.302 0.000 1.258 97 R HN 0.294 nan 8.270 nan 0.000 0.469 98 T N 3.051 117.518 114.554 -0.144 0.000 2.780 98 T HA 0.263 4.710 4.350 0.161 0.000 0.294 98 T C 1.298 175.971 174.700 -0.044 0.000 0.949 98 T CA -0.545 61.547 62.100 -0.012 0.000 1.074 98 T CB 0.545 69.406 68.868 -0.012 0.000 0.910 98 T HN 0.604 nan 8.240 nan 0.000 0.501 99 I N 1.105 121.663 120.570 -0.021 0.000 3.462 99 I HA 0.362 4.629 4.170 0.161 0.000 0.290 99 I C -0.073 176.034 176.117 -0.016 0.000 1.236 99 I CA 0.095 61.382 61.300 -0.021 0.000 1.418 99 I CB 0.468 38.463 38.000 -0.008 0.000 1.102 99 I HN 0.195 nan 8.210 nan 0.000 0.441 100 V N 3.017 122.920 119.914 -0.017 0.000 2.462 100 V HA 0.247 4.464 4.120 0.161 0.000 0.288 100 V C -0.130 175.957 176.094 -0.012 0.000 1.020 100 V CA -0.626 61.669 62.300 -0.008 0.000 0.857 100 V CB 1.404 33.226 31.823 -0.001 0.000 1.013 100 V HN 0.200 nan 8.190 nan 0.000 0.431 101 E N 3.012 123.215 120.200 0.004 0.000 2.608 101 E HA 0.060 4.507 4.350 0.161 0.000 0.259 101 E C 1.402 178.034 176.600 0.054 0.000 0.951 101 E CA 1.578 57.993 56.400 0.026 0.000 0.945 101 E CB 0.842 30.570 29.700 0.047 0.000 0.916 101 E HN 1.180 nan 8.360 nan 0.000 0.477 102 G N 2.752 111.594 108.800 0.069 0.000 2.189 102 G HA2 -0.297 3.759 3.960 0.161 0.000 0.267 102 G HA3 -0.297 3.759 3.960 0.161 0.000 0.267 102 G C 0.732 175.698 174.900 0.110 0.000 0.975 102 G CA 0.537 45.761 45.100 0.207 0.000 0.644 102 G HN 0.469 nan 8.290 nan 0.000 0.537 103 V N -1.566 118.336 119.914 -0.020 0.000 3.058 103 V HA 0.682 4.898 4.120 0.161 0.000 0.233 103 V C 0.378 176.430 176.094 -0.071 0.000 1.255 103 V CA 1.760 64.053 62.300 -0.011 0.000 1.267 103 V CB 0.751 32.586 31.823 0.019 0.000 1.049 103 V HN 0.446 nan 8.190 nan 0.000 0.486 104 M N -0.342 119.206 119.600 -0.088 0.000 2.413 104 M HA 0.667 5.244 4.480 0.161 0.000 0.287 104 M C -1.420 174.844 176.300 -0.061 0.000 1.186 104 M CA -0.007 55.248 55.300 -0.074 0.000 0.927 104 M CB 2.351 34.938 32.600 -0.023 0.000 1.715 104 M HN 0.062 nan 8.290 nan 0.000 0.478 105 S N 1.613 117.289 115.700 -0.040 0.000 2.634 105 S HA 0.975 5.542 4.470 0.161 0.000 0.296 105 S C -1.317 173.324 174.600 0.067 0.000 1.104 105 S CA -0.645 57.588 58.200 0.056 0.000 0.920 105 S CB 2.032 65.312 63.200 0.135 0.000 1.111 105 S HN 1.073 nan 8.310 nan 0.000 0.493 106 V N -0.506 119.486 119.914 0.131 0.000 2.962 106 V HA 0.838 5.054 4.120 0.161 0.000 0.313 106 V C -0.898 175.301 176.094 0.175 0.000 1.099 106 V CA -1.128 61.226 62.300 0.090 0.000 0.971 106 V CB 1.286 33.136 31.823 0.044 0.000 1.028 106 V HN 0.952 nan 8.190 nan 0.000 0.430 107 I N -0.127 120.506 120.570 0.104 0.000 2.646 107 I HA 0.646 4.912 4.170 0.161 0.000 0.299 107 I C -0.369 175.840 176.117 0.153 0.000 1.036 107 I CA -0.796 60.640 61.300 0.226 0.000 1.074 107 I CB 1.995 40.034 38.000 0.065 0.000 1.258 107 I HN 0.895 nan 8.210 nan 0.000 0.430 108 Q N 5.706 125.642 119.800 0.228 0.000 2.279 108 Q HA 0.557 4.993 4.340 0.161 0.000 0.256 108 Q C -0.918 175.108 176.000 0.044 0.000 0.937 108 Q CA -0.622 55.210 55.803 0.048 0.000 0.933 108 Q CB 1.286 30.017 28.738 -0.013 0.000 1.189 108 Q HN 0.772 nan 8.270 nan 0.000 0.417 109 I N 0.088 120.601 120.570 -0.095 0.000 2.910 109 I HA 0.632 4.898 4.170 0.161 0.000 0.310 109 I C -1.087 174.905 176.117 -0.209 0.000 1.043 109 I CA -1.124 60.087 61.300 -0.148 0.000 1.053 109 I CB 2.005 39.815 38.000 -0.317 0.000 1.242 109 I HN 0.446 nan 8.210 nan 0.000 0.452 110 K N 3.538 123.835 120.400 -0.171 0.000 2.502 110 K HA 0.420 4.836 4.320 0.161 0.000 0.254 110 K C -1.956 174.633 176.600 -0.018 0.000 0.947 110 K CA -0.537 55.702 56.287 -0.080 0.000 0.834 110 K CB 1.277 33.761 32.500 -0.027 0.000 1.112 110 K HN 0.686 nan 8.250 nan 0.000 0.427 111 Y N 1.378 121.791 120.300 0.188 0.000 2.310 111 Y HA 0.229 4.842 4.550 0.105 0.000 0.326 111 Y C 0.430 176.521 175.900 0.319 0.000 1.151 111 Y CA -0.182 58.086 58.100 0.279 0.000 1.195 111 Y CB 2.058 40.740 38.460 0.370 0.000 1.210 111 Y HN 0.406 nan 8.280 nan 0.000 0.483 112 T N 5.374 120.200 114.554 0.453 0.000 2.812 112 T HA 0.575 5.022 4.350 0.161 0.000 0.282 112 T C -1.093 173.819 174.700 0.354 0.000 0.990 112 T CA -0.580 61.680 62.100 0.266 0.000 0.960 112 T CB 0.248 69.204 68.868 0.147 0.000 0.948 112 T HN 0.490 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.058 119.950 0.179 0.000 2.286 113 F HA 0.000 4.626 4.527 0.166 0.000 0.279 113 F CA 0.000 58.086 58.000 0.143 0.000 1.383 113 F CB 0.000 39.045 39.000 0.075 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574