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_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 0.000 177.671 177.584 0.144 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 S N 0.026 115.809 115.700 0.139 0.000 2.578 2 S HA 0.924 5.395 4.470 0.002 0.000 0.301 2 S C -1.023 173.717 174.600 0.233 0.000 1.091 2 S CA -0.316 57.975 58.200 0.152 0.000 1.032 2 S CB 1.263 64.499 63.200 0.060 0.000 1.064 2 S HN 1.494 nan 8.310 nan 0.000 0.508 3 Y N -0.886 119.430 120.300 0.028 0.000 2.597 3 Y HA 0.752 5.303 4.550 0.003 0.000 0.340 3 Y C -1.347 174.568 175.900 0.024 0.000 1.097 3 Y CA -1.368 56.744 58.100 0.021 0.000 1.037 3 Y CB 0.792 39.264 38.460 0.020 0.000 1.305 3 Y HN 0.437 nan 8.280 nan 0.000 0.463 4 K N 1.989 122.406 120.400 0.029 0.000 2.267 4 K HA 0.823 5.144 4.320 0.002 0.000 0.246 4 K C -1.280 175.327 176.600 0.011 0.000 0.954 4 K CA -1.105 55.147 56.287 -0.058 0.000 0.824 4 K CB 2.915 35.410 32.500 -0.009 0.000 1.167 4 K HN 0.777 nan 8.250 nan 0.000 0.431 5 V N -1.628 118.266 119.914 -0.034 0.000 3.178 5 V HA 0.481 4.602 4.120 0.002 0.000 0.302 5 V C -1.385 174.705 176.094 -0.007 0.000 1.262 5 V CA -1.231 61.072 62.300 0.006 0.000 1.030 5 V CB 2.036 33.869 31.823 0.015 0.000 1.074 5 V HN 0.635 nan 8.190 nan 0.000 0.438 6 N N 1.976 120.677 118.700 0.001 0.000 2.455 6 N HA 0.700 5.441 4.740 0.002 0.000 0.280 6 N C -0.877 174.612 175.510 -0.035 0.000 1.055 6 N CA -0.173 52.882 53.050 0.008 0.000 0.961 6 N CB 1.765 40.263 38.487 0.019 0.000 1.121 6 N HN 0.770 nan 8.380 nan 0.000 0.476 7 I N 2.518 123.057 120.570 -0.051 0.000 2.474 7 I HA 0.352 4.523 4.170 0.002 0.000 0.294 7 I C -2.226 173.841 176.117 -0.084 0.000 1.005 7 I CA -2.346 58.877 61.300 -0.128 0.000 1.113 7 I CB 2.363 40.211 38.000 -0.254 0.000 1.289 7 I HN 0.147 nan 8.210 nan 0.000 0.436 8 P HA 0.081 nan 4.420 nan 0.000 0.268 8 P C -0.293 176.975 177.300 -0.053 0.000 1.205 8 P CA 0.053 63.123 63.100 -0.049 0.000 0.771 8 P CB 0.846 32.522 31.700 -0.039 0.000 0.858 9 A N 2.294 125.080 122.820 -0.056 0.000 2.671 9 A HA 0.598 4.919 4.320 0.002 0.000 0.265 9 A C 0.780 178.316 177.584 -0.081 0.000 1.148 9 A CA 0.455 52.443 52.037 -0.081 0.000 0.977 9 A CB -0.523 18.397 19.000 -0.135 0.000 1.242 9 A HN 0.767 nan 8.150 nan 0.000 0.591 10 G N 0.431 109.192 108.800 -0.064 0.000 2.760 10 G HA2 -0.093 3.869 3.960 0.002 0.000 0.246 10 G HA3 -0.093 3.869 3.960 0.002 0.000 0.246 10 G C -3.054 171.770 174.900 -0.126 0.000 1.359 10 G CA -0.362 44.699 45.100 -0.064 0.000 0.861 10 G HN 0.406 nan 8.290 nan 0.000 0.541 11 P HA 0.449 nan 4.420 nan 0.000 0.276 11 P C -0.295 176.682 177.300 -0.539 0.000 1.235 11 P CA 0.002 62.847 63.100 -0.425 0.000 0.772 11 P CB 0.794 32.159 31.700 -0.559 0.000 0.871 12 L N 3.883 124.784 121.223 -0.536 0.000 2.325 12 L HA 0.353 4.694 4.340 0.002 0.000 0.281 12 L C 0.563 177.175 176.870 -0.431 0.000 1.004 12 L CA -0.567 54.000 54.840 -0.454 0.000 0.823 12 L CB 1.436 43.179 42.059 -0.526 0.000 1.236 12 L HN 0.452 nan 8.230 nan 0.000 0.415 13 W N 1.669 122.960 121.300 -0.014 0.000 3.256 13 W HA 0.134 4.795 4.660 0.002 0.000 0.269 13 W C 0.859 177.434 176.519 0.093 0.000 1.310 13 W CA -0.155 57.222 57.345 0.054 0.000 1.673 13 W CB 0.262 29.735 29.460 0.022 0.000 1.115 13 W HN 0.568 nan 8.180 nan 0.000 0.686 14 S N -2.014 113.807 115.700 0.203 0.000 2.595 14 S HA 0.117 4.588 4.470 0.002 0.000 0.270 14 S C 0.286 174.976 174.600 0.150 0.000 1.145 14 S CA -0.713 57.625 58.200 0.230 0.000 0.825 14 S CB 0.872 64.172 63.200 0.166 0.000 1.107 14 S HN 0.129 nan 8.310 nan 0.000 0.461 15 N N 0.716 119.625 118.700 0.347 0.000 2.120 15 N HA -0.166 4.575 4.740 0.002 0.000 0.188 15 N C 1.884 177.429 175.510 0.058 0.000 1.024 15 N CA 1.472 54.738 53.050 0.361 0.000 0.852 15 N CB -0.448 38.285 38.487 0.410 0.000 1.003 15 N HN 0.762 nan 8.380 nan 0.000 0.424 16 A N 1.302 124.161 122.820 0.064 0.000 1.892 16 A HA -0.230 4.091 4.320 0.002 0.000 0.218 16 A C 2.083 179.635 177.584 -0.054 0.000 1.188 16 A CA 1.760 53.808 52.037 0.018 0.000 0.631 16 A CB -0.809 18.212 19.000 0.034 0.000 0.822 16 A HN 0.618 nan 8.150 nan 0.000 0.447 17 E N -0.367 119.779 120.200 -0.091 0.000 2.047 17 E HA -0.079 4.272 4.350 0.002 0.000 0.191 17 E C 2.197 178.618 176.600 -0.297 0.000 0.987 17 E CA 0.923 57.237 56.400 -0.144 0.000 0.799 17 E CB -0.268 29.376 29.700 -0.093 0.000 0.752 17 E HN 0.520 nan 8.360 nan 0.000 0.449 18 A N 1.091 123.584 122.820 -0.545 0.000 1.908 18 A HA -0.219 4.102 4.320 0.002 0.000 0.218 18 A C 2.122 179.415 177.584 -0.485 0.000 1.181 18 A CA 1.436 52.966 52.037 -0.845 0.000 0.627 18 A CB -0.471 17.327 19.000 -2.003 0.000 0.818 18 A HN 0.268 nan 8.150 nan 0.000 0.445 19 Q N -0.442 119.239 119.800 -0.198 0.000 2.224 19 Q HA -0.159 4.182 4.340 0.002 0.000 0.203 19 Q C 1.999 177.991 176.000 -0.013 0.000 0.970 19 Q CA 1.555 57.399 55.803 0.069 0.000 0.865 19 Q CB -0.296 28.502 28.738 0.100 0.000 0.922 19 Q HN 0.845 nan 8.270 nan 0.000 0.445 20 Q N -0.734 119.001 119.800 -0.109 0.000 2.204 20 Q HA 0.007 4.348 4.340 0.002 0.000 0.198 20 Q C 2.097 177.999 176.000 -0.163 0.000 0.946 20 Q CA 0.735 56.479 55.803 -0.099 0.000 0.859 20 Q CB 0.502 29.192 28.738 -0.080 0.000 0.946 20 Q HN 0.135 nan 8.270 nan 0.000 0.474 21 V N 0.023 119.784 119.914 -0.254 0.000 2.535 21 V HA -0.055 4.066 4.120 0.002 0.000 0.246 21 V C 2.174 178.016 176.094 -0.419 0.000 1.045 21 V CA 1.608 63.738 62.300 -0.283 0.000 1.058 21 V CB -0.848 30.808 31.823 -0.277 0.000 0.689 21 V HN 0.470 nan 8.190 nan 0.000 0.461 22 G N 1.253 109.607 108.800 -0.743 0.000 2.513 22 G HA2 -0.234 3.727 3.960 0.002 0.000 0.219 22 G HA3 -0.234 3.727 3.960 0.002 0.000 0.219 22 G C -0.244 174.203 174.900 -0.755 0.000 1.160 22 G CA 1.303 45.581 45.100 -1.369 0.000 0.767 22 G HN 0.492 nan 8.290 nan 0.000 0.571 23 P HA -0.041 nan 4.420 nan 0.000 0.217 23 P C 1.903 179.156 177.300 -0.078 0.000 1.150 23 P CA 1.172 64.244 63.100 -0.048 0.000 0.832 23 P CB 0.097 31.811 31.700 0.023 0.000 0.787 24 K N -0.671 119.652 120.400 -0.128 0.000 2.057 24 K HA -0.029 4.292 4.320 0.002 0.000 0.206 24 K C 1.971 178.517 176.600 -0.090 0.000 1.050 24 K CA 1.097 57.322 56.287 -0.103 0.000 0.935 24 K CB -1.128 31.306 32.500 -0.111 0.000 0.715 24 K HN 0.167 nan 8.250 nan 0.000 0.439 25 I N 1.276 121.780 120.570 -0.110 0.000 2.226 25 I HA -0.182 3.989 4.170 0.002 0.000 0.245 25 I C 2.402 178.559 176.117 0.066 0.000 1.100 25 I CA 1.141 62.426 61.300 -0.025 0.000 1.374 25 I CB -1.474 36.474 38.000 -0.087 0.000 1.057 25 I HN -0.001 nan 8.210 nan 0.000 0.413 26 A N 1.113 123.938 122.820 0.009 0.000 1.883 26 A HA -0.160 4.161 4.320 0.002 0.000 0.217 26 A C 2.589 180.205 177.584 0.053 0.000 1.186 26 A CA 2.245 54.324 52.037 0.070 0.000 0.624 26 A CB -0.883 18.178 19.000 0.102 0.000 0.822 26 A HN 0.419 nan 8.150 nan 0.000 0.444 27 A N -0.250 122.570 122.820 -0.001 0.000 1.940 27 A HA 0.139 4.460 4.320 0.002 0.000 0.219 27 A C 2.444 179.965 177.584 -0.106 0.000 1.176 27 A CA 2.084 54.096 52.037 -0.043 0.000 0.631 27 A CB -0.946 18.017 19.000 -0.062 0.000 0.814 27 A HN 1.146 nan 8.150 nan 0.000 0.446 28 A N -1.818 120.922 122.820 -0.133 0.000 2.067 28 A HA -0.114 4.207 4.320 0.002 0.000 0.219 28 A C 1.618 178.945 177.584 -0.429 0.000 1.158 28 A CA 1.215 53.079 52.037 -0.287 0.000 0.661 28 A CB -0.580 18.250 19.000 -0.284 0.000 0.801 28 A HN 0.660 nan 8.150 nan 0.000 0.452 29 H N -0.892 118.142 119.070 -0.060 0.000 2.486 29 H HA 0.208 4.765 4.556 0.001 0.000 0.284 29 H C -0.268 175.065 175.328 0.009 0.000 1.103 29 H CA 0.180 56.223 56.048 -0.008 0.000 1.089 29 H CB 0.005 29.771 29.762 0.008 0.000 1.603 29 H HN 0.636 nan 8.280 nan 0.000 0.557 30 Q N -0.036 119.781 119.800 0.028 0.000 2.453 30 Q HA -0.154 4.187 4.340 0.002 0.000 0.294 30 Q C 0.418 176.458 176.000 0.066 0.000 1.295 30 Q CA 0.687 56.520 55.803 0.050 0.000 0.853 30 Q CB -1.186 27.611 28.738 0.098 0.000 1.193 30 Q HN 0.652 nan 8.270 nan 0.000 0.461 31 G N -0.382 108.453 108.800 0.059 0.000 3.022 31 G HA2 0.639 4.600 3.960 0.002 0.000 0.284 31 G HA3 0.639 4.600 3.960 0.002 0.000 0.284 31 G C -1.047 173.883 174.900 0.050 0.000 1.375 31 G CA -0.640 44.484 45.100 0.040 0.000 0.902 31 G HN 0.064 nan 8.290 nan 0.000 0.538 32 N N -0.364 118.365 118.700 0.048 0.000 2.314 32 N HA 0.365 5.106 4.740 0.002 0.000 0.294 32 N C -1.523 174.062 175.510 0.125 0.000 1.029 32 N CA -0.492 52.603 53.050 0.074 0.000 0.845 32 N CB 2.348 40.858 38.487 0.039 0.000 1.321 32 N HN 0.320 nan 8.380 nan 0.000 0.481 33 F N 2.115 122.059 119.950 -0.010 0.000 2.467 33 F HA 0.125 4.653 4.527 0.001 0.000 0.362 33 F C 1.826 177.629 175.800 0.005 0.000 1.090 33 F CA -0.366 57.631 58.000 -0.004 0.000 1.202 33 F CB 0.579 39.574 39.000 -0.009 0.000 1.113 33 F HN 0.514 nan 8.300 nan 0.000 0.541 34 T N 1.557 115.838 114.554 -0.455 0.000 3.081 34 T HA 0.290 4.641 4.350 0.002 0.000 0.255 34 T C 1.474 175.777 174.700 -0.661 0.000 1.113 34 T CA 0.623 62.467 62.100 -0.426 0.000 1.082 34 T CB -0.301 68.432 68.868 -0.226 0.000 0.939 34 T HN 1.378 nan 8.240 nan 0.000 0.506 35 G N 0.562 108.455 108.800 -1.511 0.000 2.232 35 G HA2 -0.185 3.776 3.960 0.002 0.000 0.226 35 G HA3 -0.185 3.776 3.960 0.002 0.000 0.226 35 G C -0.023 174.662 174.900 -0.359 0.000 0.996 35 G CA -0.255 44.261 45.100 -0.973 0.000 0.626 35 G HN 0.608 nan 8.290 nan 0.000 0.509 36 Q N 0.445 120.083 119.800 -0.270 0.000 2.288 36 Q HA 0.572 4.913 4.340 0.002 0.000 0.254 36 Q C 0.278 176.487 176.000 0.348 0.000 0.932 36 Q CA 0.032 55.861 55.803 0.042 0.000 0.902 36 Q CB 1.409 30.131 28.738 -0.026 0.000 1.203 36 Q HN 0.878 nan 8.270 nan 0.000 0.415 37 W N 0.073 121.436 121.300 0.105 0.000 2.989 37 W HA 0.628 5.288 4.660 0.001 0.000 0.344 37 W C -1.792 174.755 176.519 0.047 0.000 1.233 37 W CA -0.683 56.739 57.345 0.127 0.000 1.187 37 W CB 1.065 30.647 29.460 0.203 0.000 1.443 37 W HN 0.526 nan 8.180 nan 0.000 0.573 38 T N 0.564 115.069 114.554 -0.081 0.000 2.886 38 T HA 0.381 4.732 4.350 0.002 0.000 0.330 38 T C -1.370 173.280 174.700 -0.084 0.000 1.488 38 T CA -0.130 61.721 62.100 -0.416 0.000 1.054 38 T CB 1.596 70.293 68.868 -0.284 0.000 1.348 38 T HN 0.512 nan 8.240 nan 0.000 0.489 39 T N 2.636 117.097 114.554 -0.156 0.000 2.817 39 T HA 0.383 4.734 4.350 0.002 0.000 0.293 39 T C 1.617 176.282 174.700 -0.058 0.000 0.964 39 T CA -0.106 61.979 62.100 -0.025 0.000 1.085 39 T CB 0.936 69.782 68.868 -0.038 0.000 0.921 39 T HN 0.647 nan 8.240 nan 0.000 0.502 40 V N 1.680 121.572 119.914 -0.037 0.000 3.523 40 V HA 0.399 4.520 4.120 0.002 0.000 0.255 40 V C 0.309 176.382 176.094 -0.035 0.000 1.226 40 V CA 0.063 62.341 62.300 -0.037 0.000 1.092 40 V CB 0.186 31.994 31.823 -0.025 0.000 0.817 40 V HN 0.511 nan 8.190 nan 0.000 0.458 41 V N 1.670 121.559 119.914 -0.042 0.000 2.488 41 V HA 0.350 4.471 4.120 0.002 0.000 0.293 41 V C -0.115 175.950 176.094 -0.048 0.000 1.027 41 V CA -0.700 61.580 62.300 -0.035 0.000 0.862 41 V CB 1.521 33.328 31.823 -0.027 0.000 1.008 41 V HN 0.537 nan 8.190 nan 0.000 0.428 42 E N 3.216 123.398 120.200 -0.029 0.000 2.652 42 E HA -0.018 4.333 4.350 0.002 0.000 0.255 42 E C 0.791 177.384 176.600 -0.012 0.000 0.952 42 E CA 1.097 57.486 56.400 -0.019 0.000 0.947 42 E CB 0.277 29.986 29.700 0.015 0.000 0.912 42 E HN 0.898 nan 8.360 nan 0.000 0.489 43 S N 1.573 117.235 115.700 -0.063 0.000 3.270 43 S HA -0.305 4.166 4.470 0.002 0.000 0.293 43 S C 0.371 174.944 174.600 -0.046 0.000 1.278 43 S CA 1.003 59.197 58.200 -0.010 0.000 1.038 43 S CB -1.438 61.928 63.200 0.278 0.000 1.218 43 S HN 0.812 nan 8.310 nan 0.000 0.659 44 A N -1.648 121.100 122.820 -0.120 0.000 2.150 44 A HA 0.750 5.071 4.320 0.002 0.000 0.191 44 A C 0.121 177.650 177.584 -0.093 0.000 1.591 44 A CA 0.893 52.895 52.037 -0.059 0.000 1.142 44 A CB 0.600 19.600 19.000 -0.002 0.000 1.326 44 A HN 0.612 nan 8.150 nan 0.000 0.470 45 M N 0.087 119.615 119.600 -0.120 0.000 2.365 45 M HA 0.630 5.111 4.480 0.002 0.000 0.288 45 M C -1.987 174.267 176.300 -0.077 0.000 1.152 45 M CA -0.161 55.085 55.300 -0.090 0.000 0.948 45 M CB 2.016 34.588 32.600 -0.047 0.000 1.729 45 M HN 0.002 nan 8.290 nan 0.000 0.487 46 S N 2.138 117.807 115.700 -0.053 0.000 2.599 46 S HA 0.966 5.437 4.470 0.002 0.000 0.287 46 S C -1.252 173.381 174.600 0.054 0.000 1.105 46 S CA -0.703 57.524 58.200 0.046 0.000 0.899 46 S CB 2.044 65.321 63.200 0.129 0.000 1.100 46 S HN 1.056 nan 8.310 nan 0.000 0.482 47 V N -0.598 119.388 119.914 0.121 0.000 2.914 47 V HA 0.989 5.110 4.120 0.002 0.000 0.314 47 V C -0.566 175.639 176.094 0.186 0.000 1.084 47 V CA -0.965 61.388 62.300 0.088 0.000 0.963 47 V CB 1.366 33.217 31.823 0.048 0.000 1.025 47 V HN 0.838 nan 8.190 nan 0.000 0.432 48 V N -0.162 119.829 119.914 0.128 0.000 2.604 48 V HA 0.657 4.778 4.120 0.002 0.000 0.305 48 V C -0.215 176.032 176.094 0.256 0.000 1.043 48 V CA -0.586 61.865 62.300 0.252 0.000 0.888 48 V CB 1.496 33.298 31.823 -0.035 0.000 0.995 48 V HN 1.155 nan 8.190 nan 0.000 0.429 49 E N 2.756 123.171 120.200 0.357 0.000 2.257 49 E HA 0.513 4.864 4.350 0.002 0.000 0.278 49 E C -1.206 175.521 176.600 0.211 0.000 1.049 49 E CA -0.342 56.170 56.400 0.187 0.000 0.876 49 E CB 1.428 31.186 29.700 0.097 0.000 1.035 49 E HN 0.724 nan 8.360 nan 0.000 0.419 50 V N 4.541 124.512 119.914 0.095 0.000 2.540 50 V HA 0.208 4.329 4.120 0.002 0.000 0.302 50 V C -0.342 175.722 176.094 -0.049 0.000 1.035 50 V CA -0.829 61.509 62.300 0.063 0.000 0.873 50 V CB 1.741 33.586 31.823 0.036 0.000 0.992 50 V HN 0.741 nan 8.190 nan 0.000 0.428 51 E N 3.919 124.088 120.200 -0.052 0.000 2.167 51 E HA 0.592 4.943 4.350 0.002 0.000 0.284 51 E C -1.146 175.351 176.600 -0.172 0.000 1.016 51 E CA -0.242 56.084 56.400 -0.124 0.000 0.817 51 E CB 0.886 30.548 29.700 -0.063 0.000 1.080 51 E HN 0.562 nan 8.360 nan 0.000 0.397 52 L N 3.020 124.005 121.223 -0.396 0.000 2.313 52 L HA 0.432 4.773 4.340 0.002 0.000 0.268 52 L C -0.050 176.695 176.870 -0.209 0.000 1.010 52 L CA -1.280 53.339 54.840 -0.369 0.000 0.814 52 L CB 1.616 43.302 42.059 -0.621 0.000 1.304 52 L HN 0.434 nan 8.230 nan 0.000 0.441 53 Q N 0.333 120.152 119.800 0.033 0.000 2.245 53 Q HA 0.238 4.579 4.340 0.002 0.000 0.256 53 Q C 0.795 176.986 176.000 0.319 0.000 0.942 53 Q CA -0.410 55.493 55.803 0.167 0.000 0.896 53 Q CB 2.340 31.153 28.738 0.126 0.000 1.272 53 Q HN 0.427 nan 8.270 nan 0.000 0.442 54 V N 1.090 121.182 119.914 0.296 0.000 2.407 54 V HA -0.200 3.921 4.120 0.002 0.000 0.248 54 V C 0.663 176.852 176.094 0.158 0.000 1.055 54 V CA 1.776 64.203 62.300 0.211 0.000 1.049 54 V CB -0.057 31.826 31.823 0.100 0.000 0.662 54 V HN 0.672 nan 8.190 nan 0.000 0.455 55 E N 0.495 120.777 120.200 0.137 0.000 2.218 55 E HA 0.292 4.643 4.350 0.002 0.000 0.263 55 E C -0.791 175.884 176.600 0.124 0.000 0.879 55 E CA -0.455 56.014 56.400 0.115 0.000 0.762 55 E CB 0.723 30.473 29.700 0.083 0.000 1.166 55 E HN 0.227 nan 8.360 nan 0.000 0.415 56 N N 2.988 121.772 118.700 0.141 0.000 2.422 56 N HA 0.279 5.020 4.740 0.002 0.000 0.264 56 N C -0.785 174.802 175.510 0.130 0.000 1.063 56 N CA -0.030 53.112 53.050 0.154 0.000 0.959 56 N CB 1.426 40.036 38.487 0.205 0.000 1.087 56 N HN 0.607 nan 8.380 nan 0.000 0.483 57 T N -1.220 113.400 114.554 0.111 0.000 2.924 57 T HA 0.917 5.268 4.350 0.002 0.000 0.291 57 T C 0.333 175.076 174.700 0.071 0.000 1.045 57 T CA -0.910 61.236 62.100 0.077 0.000 1.015 57 T CB 2.356 71.257 68.868 0.055 0.000 1.103 57 T HN 0.529 nan 8.240 nan 0.000 0.496 58 G N -0.026 108.785 108.800 0.018 0.000 2.320 58 G HA2 0.362 4.324 3.960 0.002 0.000 0.297 58 G HA3 0.362 4.324 3.960 0.002 0.000 0.297 58 G C -0.057 174.763 174.900 -0.134 0.000 1.344 58 G CA -0.319 44.764 45.100 -0.027 0.000 0.851 58 G HN 1.341 nan 8.290 nan 0.000 0.567 59 I N -2.047 118.354 120.570 -0.282 0.000 3.956 59 I HA 0.457 4.628 4.170 0.002 0.000 0.333 59 I C 0.291 176.066 176.117 -0.570 0.000 1.302 59 I CA -0.254 60.805 61.300 -0.402 0.000 1.122 59 I CB -0.133 37.603 38.000 -0.440 0.000 1.013 59 I HN 0.309 nan 8.210 nan 0.000 0.405 60 H N 1.797 120.625 119.070 -0.403 0.000 2.616 60 H HA 0.695 5.252 4.556 0.002 0.000 0.353 60 H C -0.667 174.265 175.328 -0.659 0.000 1.170 60 H CA -0.738 54.940 56.048 -0.617 0.000 1.212 60 H CB 1.415 30.528 29.762 -1.082 0.000 1.653 60 H HN 0.309 nan 8.280 nan 0.000 0.537 61 E N 0.801 120.878 120.200 -0.205 0.000 2.433 61 E HA 0.559 4.910 4.350 0.002 0.000 0.278 61 E C -1.720 175.145 176.600 0.441 0.000 0.976 61 E CA -1.110 55.350 56.400 0.101 0.000 0.793 61 E CB 2.558 32.307 29.700 0.082 0.000 1.311 61 E HN 0.395 nan 8.360 nan 0.000 0.460 62 F N 0.733 120.898 119.950 0.358 0.000 2.651 62 F HA 0.436 4.964 4.527 0.002 0.000 0.329 62 F C -1.693 174.279 175.800 0.287 0.000 1.186 62 F CA -0.504 57.697 58.000 0.334 0.000 1.046 62 F CB 1.709 40.948 39.000 0.398 0.000 1.296 62 F HN 0.446 nan 8.300 nan 0.000 0.497 63 K N 3.626 123.724 120.400 -0.503 0.000 2.156 63 K HA 0.783 5.104 4.320 0.002 0.000 0.254 63 K C -0.745 175.450 176.600 -0.675 0.000 0.950 63 K CA -0.872 55.166 56.287 -0.416 0.000 0.849 63 K CB 2.198 34.552 32.500 -0.244 0.000 1.100 63 K HN 0.690 nan 8.250 nan 0.000 0.434 64 T N 0.299 114.643 114.554 -0.350 0.000 2.749 64 T HA 0.170 4.521 4.350 0.002 0.000 0.310 64 T C -1.904 172.718 174.700 -0.130 0.000 1.496 64 T CA -0.836 61.128 62.100 -0.226 0.000 1.006 64 T CB 1.328 70.168 68.868 -0.045 0.000 1.457 64 T HN 0.437 nan 8.240 nan 0.000 0.497 65 D N 1.360 121.713 120.400 -0.077 0.000 2.163 65 D HA 0.618 5.259 4.640 0.002 0.000 0.248 65 D C -0.113 176.136 176.300 -0.085 0.000 1.035 65 D CA -0.028 53.931 54.000 -0.069 0.000 0.872 65 D CB 1.841 42.622 40.800 -0.032 0.000 1.183 65 D HN 0.577 nan 8.370 nan 0.000 0.445 66 V N -1.387 118.432 119.914 -0.157 0.000 3.130 66 V HA 0.516 4.637 4.120 0.002 0.000 0.310 66 V C -0.092 175.938 176.094 -0.107 0.000 1.158 66 V CA -1.187 60.989 62.300 -0.208 0.000 1.029 66 V CB 1.384 32.795 31.823 -0.687 0.000 1.057 66 V HN 0.375 nan 8.190 nan 0.000 0.436 67 L N 1.833 123.076 121.223 0.032 0.000 2.514 67 L HA 0.446 4.787 4.340 0.002 0.000 0.280 67 L C 1.138 178.073 176.870 0.108 0.000 1.223 67 L CA 0.710 55.602 54.840 0.086 0.000 0.864 67 L CB 0.905 43.042 42.059 0.130 0.000 1.118 67 L HN 1.031 nan 8.230 nan 0.000 0.494 68 A N 2.189 125.036 122.820 0.045 0.000 2.551 68 A HA 0.541 4.862 4.320 0.002 0.000 0.252 68 A C 0.763 178.326 177.584 -0.036 0.000 1.199 68 A CA 0.318 52.359 52.037 0.008 0.000 0.972 68 A CB 0.235 19.201 19.000 -0.056 0.000 1.153 68 A HN 1.031 nan 8.150 nan 0.000 0.559 69 G N 0.359 109.145 108.800 -0.023 0.000 2.829 69 G HA2 -0.096 3.865 3.960 0.002 0.000 0.628 69 G HA3 -0.096 3.865 3.960 0.002 0.000 0.628 69 G C -3.039 171.775 174.900 -0.144 0.000 1.412 69 G CA -0.386 44.682 45.100 -0.054 0.000 0.864 69 G HN 0.343 nan 8.290 nan 0.000 0.544 70 P HA 0.423 nan 4.420 nan 0.000 0.276 70 P C -0.232 176.638 177.300 -0.718 0.000 1.235 70 P CA 0.034 62.826 63.100 -0.514 0.000 0.772 70 P CB 0.767 32.089 31.700 -0.629 0.000 0.871 71 L N 3.928 124.749 121.223 -0.669 0.000 2.325 71 L HA 0.361 4.703 4.340 0.002 0.000 0.281 71 L C 0.610 177.154 176.870 -0.543 0.000 1.004 71 L CA -0.565 53.913 54.840 -0.602 0.000 0.823 71 L CB 1.505 43.183 42.059 -0.636 0.000 1.236 71 L HN 0.454 nan 8.230 nan 0.000 0.415 72 W N 1.751 123.039 121.300 -0.021 0.000 3.256 72 W HA 0.143 4.804 4.660 0.001 0.000 0.269 72 W C 0.821 177.396 176.519 0.094 0.000 1.310 72 W CA -0.176 57.201 57.345 0.053 0.000 1.673 72 W CB 0.308 29.781 29.460 0.021 0.000 1.115 72 W HN 0.583 nan 8.180 nan 0.000 0.686 73 S N -2.112 113.710 115.700 0.204 0.000 2.611 73 S HA 0.082 4.553 4.470 0.002 0.000 0.270 73 S C 0.153 174.859 174.600 0.177 0.000 1.131 73 S CA -0.736 57.610 58.200 0.243 0.000 0.826 73 S CB 0.717 64.023 63.200 0.177 0.000 1.095 73 S HN 0.130 nan 8.310 nan 0.000 0.461 74 N N 0.372 119.283 118.700 0.351 0.000 2.188 74 N HA -0.159 4.582 4.740 0.002 0.000 0.184 74 N C 0.512 176.081 175.510 0.098 0.000 1.018 74 N CA 1.659 54.929 53.050 0.367 0.000 0.858 74 N CB -0.264 38.455 38.487 0.388 0.000 0.989 74 N HN 0.615 nan 8.380 nan 0.000 0.426 75 D N 0.914 121.362 120.400 0.080 0.000 2.104 75 D HA -0.191 4.450 4.640 0.002 0.000 0.194 75 D C 1.686 177.965 176.300 -0.035 0.000 0.994 75 D CA 0.981 55.001 54.000 0.033 0.000 0.830 75 D CB -0.314 40.511 40.800 0.042 0.000 0.959 75 D HN 0.498 nan 8.370 nan 0.000 0.452 76 E N 0.366 120.526 120.200 -0.067 0.000 2.072 76 E HA -0.128 4.223 4.350 0.002 0.000 0.191 76 E C 2.016 178.450 176.600 -0.278 0.000 0.985 76 E CA 0.945 57.269 56.400 -0.126 0.000 0.801 76 E CB 0.007 29.659 29.700 -0.081 0.000 0.750 76 E HN 0.150 nan 8.360 nan 0.000 0.452 77 A N 0.943 123.467 122.820 -0.494 0.000 1.908 77 A HA -0.250 4.071 4.320 0.002 0.000 0.218 77 A C 2.091 179.389 177.584 -0.476 0.000 1.181 77 A CA 1.663 53.212 52.037 -0.814 0.000 0.627 77 A CB -0.557 17.322 19.000 -1.869 0.000 0.818 77 A HN 0.347 nan 8.150 nan 0.000 0.445 78 Q N -0.944 118.746 119.800 -0.183 0.000 2.167 78 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 78 Q C 2.179 178.168 176.000 -0.018 0.000 0.970 78 Q CA 1.583 57.416 55.803 0.050 0.000 0.855 78 Q CB -0.104 28.694 28.738 0.099 0.000 0.911 78 Q HN 0.759 nan 8.270 nan 0.000 0.438 79 K N 0.734 121.080 120.400 -0.090 0.000 2.044 79 K HA -0.082 4.239 4.320 0.002 0.000 0.204 79 K C 1.895 178.416 176.600 -0.131 0.000 1.049 79 K CA 0.754 56.994 56.287 -0.079 0.000 0.945 79 K CB 0.092 32.552 32.500 -0.066 0.000 0.724 79 K HN 0.134 nan 8.250 nan 0.000 0.440 80 L N 0.140 121.236 121.223 -0.212 0.000 2.209 80 L HA 0.058 4.399 4.340 0.002 0.000 0.207 80 L C 2.534 179.186 176.870 -0.363 0.000 1.094 80 L CA 0.724 55.420 54.840 -0.240 0.000 0.790 80 L CB -0.634 41.283 42.059 -0.236 0.000 0.932 80 L HN 0.407 nan 8.230 nan 0.000 0.447 81 G N 1.568 109.983 108.800 -0.642 0.000 2.574 81 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 81 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 81 G C -0.706 173.775 174.900 -0.699 0.000 1.173 81 G CA 1.033 45.391 45.100 -1.236 0.000 0.772 81 G HN 0.314 nan 8.290 nan 0.000 0.585 82 P HA -0.064 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 1.351 64.450 63.100 -0.002 0.000 0.837 82 P CB -0.038 31.698 31.700 0.059 0.000 0.786 83 Q N -1.055 118.697 119.800 -0.079 0.000 2.123 83 Q HA -0.046 4.295 4.340 0.002 0.000 0.199 83 Q C 2.169 178.146 176.000 -0.038 0.000 0.966 83 Q CA 1.032 56.804 55.803 -0.051 0.000 0.845 83 Q CB -0.481 28.219 28.738 -0.064 0.000 0.907 83 Q HN 0.290 nan 8.270 nan 0.000 0.439 84 I N 0.752 121.272 120.570 -0.083 0.000 2.252 84 I HA -0.237 3.934 4.170 0.002 0.000 0.245 84 I C 2.408 178.598 176.117 0.122 0.000 1.102 84 I CA 0.864 62.158 61.300 -0.010 0.000 1.385 84 I CB -0.346 37.605 38.000 -0.082 0.000 1.064 84 I HN 0.146 nan 8.210 nan 0.000 0.414 85 A N 0.802 123.648 122.820 0.044 0.000 1.933 85 A HA -0.157 4.164 4.320 0.002 0.000 0.218 85 A C 2.531 180.209 177.584 0.156 0.000 1.175 85 A CA 1.787 53.891 52.037 0.111 0.000 0.628 85 A CB -0.769 18.292 19.000 0.103 0.000 0.814 85 A HN 0.428 nan 8.150 nan 0.000 0.444 86 A N 0.351 123.234 122.820 0.104 0.000 1.972 86 A HA -0.076 4.246 4.320 0.002 0.000 0.219 86 A C 2.399 180.055 177.584 0.120 0.000 1.169 86 A CA 2.100 54.199 52.037 0.104 0.000 0.635 86 A CB -0.906 18.127 19.000 0.055 0.000 0.810 86 A HN 1.065 nan 8.150 nan 0.000 0.446 87 S N -2.131 113.624 115.700 0.092 0.000 2.507 87 S HA -0.073 4.398 4.470 0.002 0.000 0.235 87 S C 1.187 175.761 174.600 -0.044 0.000 0.988 87 S CA 0.943 59.147 58.200 0.007 0.000 0.944 87 S CB -0.603 62.552 63.200 -0.075 0.000 0.762 87 S HN 0.586 nan 8.310 nan 0.000 0.526 88 Y N 1.253 121.607 120.300 0.090 0.000 2.507 88 Y HA 0.430 4.981 4.550 0.001 0.000 0.254 88 Y C 1.636 177.658 175.900 0.204 0.000 1.171 88 Y CA -0.273 57.913 58.100 0.142 0.000 1.238 88 Y CB 0.364 38.870 38.460 0.076 0.000 1.148 88 Y HN 0.364 nan 8.280 nan 0.000 0.525 89 G N 0.777 109.755 108.800 0.296 0.000 2.246 89 G HA2 -0.055 3.906 3.960 0.002 0.000 0.273 89 G HA3 -0.055 3.906 3.960 0.002 0.000 0.273 89 G C 0.074 175.134 174.900 0.268 0.000 1.055 89 G CA 0.303 45.577 45.100 0.290 0.000 0.851 89 G HN 0.671 nan 8.290 nan 0.000 0.500 90 A N -1.206 121.711 122.820 0.161 0.000 2.524 90 A HA 0.915 5.236 4.320 0.002 0.000 0.289 90 A C -0.343 177.273 177.584 0.055 0.000 1.248 90 A CA -0.519 51.542 52.037 0.039 0.000 0.712 90 A CB 1.081 19.901 19.000 -0.300 0.000 1.312 90 A HN 0.369 nan 8.150 nan 0.000 0.441 91 E N -0.396 119.821 120.200 0.028 0.000 2.202 91 E HA 0.480 4.831 4.350 0.002 0.000 0.272 91 E C -1.634 175.027 176.600 0.102 0.000 0.951 91 E CA -0.550 55.892 56.400 0.071 0.000 0.813 91 E CB 2.126 31.858 29.700 0.054 0.000 1.151 91 E HN 0.435 nan 8.360 nan 0.000 0.398 92 F N 2.025 121.954 119.950 -0.035 0.000 2.410 92 F HA 0.128 4.655 4.527 0.000 0.000 0.348 92 F C 1.290 177.075 175.800 -0.026 0.000 1.106 92 F CA -0.533 57.444 58.000 -0.039 0.000 1.163 92 F CB 1.107 40.089 39.000 -0.029 0.000 1.129 92 F HN 0.438 nan 8.300 nan 0.000 0.516 93 T N 1.188 115.458 114.554 -0.474 0.000 3.067 93 T HA 0.304 4.655 4.350 0.002 0.000 0.257 93 T C 1.415 175.677 174.700 -0.730 0.000 1.105 93 T CA 0.623 62.446 62.100 -0.463 0.000 1.104 93 T CB -0.247 68.462 68.868 -0.265 0.000 0.925 93 T HN 1.400 nan 8.240 nan 0.000 0.498 94 G N 0.565 108.370 108.800 -1.659 0.000 2.232 94 G HA2 -0.177 3.784 3.960 0.002 0.000 0.226 94 G HA3 -0.177 3.784 3.960 0.002 0.000 0.226 94 G C -0.048 174.614 174.900 -0.396 0.000 0.996 94 G CA -0.278 44.142 45.100 -1.133 0.000 0.626 94 G HN 0.601 nan 8.290 nan 0.000 0.509 95 Q N 0.382 120.008 119.800 -0.290 0.000 2.261 95 Q HA 0.592 4.933 4.340 0.002 0.000 0.252 95 Q C 0.201 176.384 176.000 0.305 0.000 0.915 95 Q CA -0.105 55.709 55.803 0.018 0.000 0.915 95 Q CB 1.508 30.209 28.738 -0.062 0.000 1.204 95 Q HN 0.859 nan 8.270 nan 0.000 0.421 96 W N 1.649 122.994 121.300 0.075 0.000 3.059 96 W HA 0.651 5.313 4.660 0.002 0.000 0.329 96 W C -1.515 175.021 176.519 0.027 0.000 1.246 96 W CA -0.911 56.489 57.345 0.092 0.000 1.190 96 W CB 0.946 30.506 29.460 0.167 0.000 1.423 96 W HN 0.713 nan 8.180 nan 0.000 0.571 97 R N 0.267 120.695 120.500 -0.120 0.000 2.690 97 R HA 0.545 4.886 4.340 0.002 0.000 0.269 97 R C -1.604 174.639 176.300 -0.096 0.000 1.037 97 R CA -0.713 55.120 56.100 -0.446 0.000 0.877 97 R CB 1.467 31.579 30.300 -0.314 0.000 1.255 97 R HN 0.288 nan 8.270 nan 0.000 0.467 98 T N 2.626 117.090 114.554 -0.150 0.000 2.780 98 T HA 0.277 4.628 4.350 0.002 0.000 0.294 98 T C 1.255 175.930 174.700 -0.043 0.000 0.949 98 T CA -0.612 61.477 62.100 -0.019 0.000 1.074 98 T CB 0.619 69.479 68.868 -0.014 0.000 0.910 98 T HN 0.606 nan 8.240 nan 0.000 0.501 99 I N 0.947 121.506 120.570 -0.019 0.000 3.462 99 I HA 0.386 4.557 4.170 0.002 0.000 0.290 99 I C -0.131 175.979 176.117 -0.011 0.000 1.236 99 I CA 0.086 61.375 61.300 -0.018 0.000 1.418 99 I CB 0.506 38.501 38.000 -0.007 0.000 1.102 99 I HN 0.196 nan 8.210 nan 0.000 0.441 100 V N 3.093 123.001 119.914 -0.009 0.000 2.498 100 V HA 0.279 4.400 4.120 0.002 0.000 0.283 100 V C -0.452 175.646 176.094 0.006 0.000 1.015 100 V CA -0.670 61.631 62.300 0.002 0.000 0.867 100 V CB 1.369 33.197 31.823 0.009 0.000 1.025 100 V HN 0.144 nan 8.190 nan 0.000 0.441 101 E N 2.829 123.041 120.200 0.021 0.000 2.708 101 E HA 0.089 4.440 4.350 0.002 0.000 0.260 101 E C 1.437 178.092 176.600 0.092 0.000 0.937 101 E CA 1.405 57.836 56.400 0.052 0.000 0.953 101 E CB 0.528 30.266 29.700 0.063 0.000 0.915 101 E HN 1.173 nan 8.360 nan 0.000 0.487 102 G N 1.975 110.863 108.800 0.147 0.000 2.175 102 G HA2 -0.307 3.654 3.960 0.002 0.000 0.265 102 G HA3 -0.307 3.654 3.960 0.002 0.000 0.265 102 G C 0.754 175.784 174.900 0.216 0.000 0.979 102 G CA 0.518 45.811 45.100 0.322 0.000 0.663 102 G HN 0.409 nan 8.290 nan 0.000 0.533 103 V N -1.899 118.038 119.914 0.040 0.000 3.141 103 V HA 0.656 4.777 4.120 0.002 0.000 0.225 103 V C 0.270 176.338 176.094 -0.043 0.000 1.352 103 V CA 1.647 63.965 62.300 0.030 0.000 1.316 103 V CB 0.769 32.618 31.823 0.043 0.000 1.126 103 V HN 0.439 nan 8.190 nan 0.000 0.493 104 M N -0.252 119.305 119.600 -0.070 0.000 2.413 104 M HA 0.692 5.173 4.480 0.002 0.000 0.287 104 M C -1.454 174.811 176.300 -0.060 0.000 1.186 104 M CA -0.040 55.219 55.300 -0.068 0.000 0.927 104 M CB 2.354 34.944 32.600 -0.017 0.000 1.715 104 M HN 0.063 nan 8.290 nan 0.000 0.478 105 S N 1.501 117.175 115.700 -0.044 0.000 2.632 105 S HA 0.976 5.447 4.470 0.002 0.000 0.289 105 S C -1.345 173.293 174.600 0.062 0.000 1.115 105 S CA -0.655 57.574 58.200 0.048 0.000 0.889 105 S CB 2.046 65.320 63.200 0.124 0.000 1.116 105 S HN 1.054 nan 8.310 nan 0.000 0.486 106 V N -0.413 119.573 119.914 0.120 0.000 2.962 106 V HA 0.844 4.965 4.120 0.002 0.000 0.313 106 V C -0.852 175.340 176.094 0.163 0.000 1.099 106 V CA -1.110 61.239 62.300 0.083 0.000 0.971 106 V CB 1.284 33.130 31.823 0.039 0.000 1.028 106 V HN 0.958 nan 8.190 nan 0.000 0.430 107 I N -0.158 120.472 120.570 0.100 0.000 2.740 107 I HA 0.661 4.832 4.170 0.002 0.000 0.303 107 I C -0.415 175.781 176.117 0.131 0.000 1.044 107 I CA -0.810 60.619 61.300 0.215 0.000 1.064 107 I CB 2.039 40.098 38.000 0.099 0.000 1.249 107 I HN 0.905 nan 8.210 nan 0.000 0.433 108 Q N 5.574 125.493 119.800 0.197 0.000 2.274 108 Q HA 0.586 4.927 4.340 0.002 0.000 0.256 108 Q C -0.983 175.037 176.000 0.033 0.000 0.927 108 Q CA -0.669 55.155 55.803 0.035 0.000 0.939 108 Q CB 1.380 30.107 28.738 -0.019 0.000 1.201 108 Q HN 0.773 nan 8.270 nan 0.000 0.426 109 I N 0.019 120.530 120.570 -0.098 0.000 2.910 109 I HA 0.640 4.811 4.170 0.002 0.000 0.310 109 I C -1.146 174.848 176.117 -0.204 0.000 1.043 109 I CA -1.143 60.068 61.300 -0.148 0.000 1.053 109 I CB 2.065 39.877 38.000 -0.314 0.000 1.242 109 I HN 0.468 nan 8.210 nan 0.000 0.452 110 K N 3.548 123.848 120.400 -0.166 0.000 2.502 110 K HA 0.428 4.749 4.320 0.002 0.000 0.254 110 K C -1.954 174.643 176.600 -0.005 0.000 0.947 110 K CA -0.536 55.708 56.287 -0.072 0.000 0.834 110 K CB 1.284 33.771 32.500 -0.022 0.000 1.112 110 K HN 0.672 nan 8.250 nan 0.000 0.427 111 Y N 1.331 121.747 120.300 0.194 0.000 2.310 111 Y HA 0.250 4.801 4.550 0.002 0.000 0.326 111 Y C 0.461 176.549 175.900 0.314 0.000 1.151 111 Y CA -0.218 58.049 58.100 0.279 0.000 1.195 111 Y CB 2.071 40.751 38.460 0.367 0.000 1.210 111 Y HN 0.395 nan 8.280 nan 0.000 0.483 112 T N 5.223 120.047 114.554 0.451 0.000 2.812 112 T HA 0.595 4.946 4.350 0.002 0.000 0.282 112 T C -1.131 173.780 174.700 0.352 0.000 0.990 112 T CA -0.593 61.664 62.100 0.263 0.000 0.960 112 T CB 0.309 69.263 68.868 0.144 0.000 0.948 112 T HN 0.496 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.056 119.950 0.177 0.000 2.286 113 F HA 0.000 4.528 4.527 0.002 0.000 0.279 113 F CA 0.000 58.092 58.000 0.152 0.000 1.383 113 F CB 0.000 39.060 39.000 0.100 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574