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_D DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.659 177.584 0.125 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 S N -0.247 115.532 115.700 0.132 0.000 2.704 2 S HA 1.011 5.481 4.470 0.000 0.000 0.296 2 S C -0.712 174.028 174.600 0.233 0.000 1.138 2 S CA -0.166 58.121 58.200 0.146 0.000 0.875 2 S CB 1.691 64.915 63.200 0.040 0.000 1.151 2 S HN 2.157 nan 8.310 nan 0.000 0.500 3 Y N -1.819 118.497 120.300 0.028 0.000 2.689 3 Y HA 0.797 5.348 4.550 0.000 0.000 0.333 3 Y C -1.601 174.313 175.900 0.023 0.000 1.208 3 Y CA -1.282 56.831 58.100 0.021 0.000 1.055 3 Y CB 0.710 39.182 38.460 0.020 0.000 1.304 3 Y HN 0.754 nan 8.280 nan 0.000 0.455 4 K N 1.759 122.187 120.400 0.047 0.000 2.316 4 K HA 0.791 5.111 4.320 0.000 0.000 0.251 4 K C -1.268 175.365 176.600 0.055 0.000 0.934 4 K CA -1.027 55.238 56.287 -0.038 0.000 0.802 4 K CB 3.023 35.518 32.500 -0.008 0.000 1.171 4 K HN 0.769 nan 8.250 nan 0.000 0.426 5 V N -1.523 118.395 119.914 0.008 0.000 3.181 5 V HA 0.544 4.664 4.120 0.000 0.000 0.308 5 V C -1.220 174.884 176.094 0.017 0.000 1.214 5 V CA -1.149 61.179 62.300 0.046 0.000 1.053 5 V CB 2.117 33.986 31.823 0.076 0.000 1.069 5 V HN 0.622 nan 8.190 nan 0.000 0.441 6 N N 1.431 120.141 118.700 0.017 0.000 2.421 6 N HA 0.673 5.413 4.740 0.000 0.000 0.285 6 N C -0.999 174.501 175.510 -0.018 0.000 1.027 6 N CA -0.189 52.872 53.050 0.019 0.000 0.918 6 N CB 1.666 40.168 38.487 0.024 0.000 1.152 6 N HN 0.745 nan 8.380 nan 0.000 0.485 7 I N 2.919 123.468 120.570 -0.034 0.000 2.433 7 I HA 0.339 4.509 4.170 0.000 0.000 0.292 7 I C -2.167 173.908 176.117 -0.069 0.000 1.001 7 I CA -2.331 58.905 61.300 -0.107 0.000 1.119 7 I CB 2.207 40.076 38.000 -0.219 0.000 1.289 7 I HN 0.154 nan 8.210 nan 0.000 0.438 8 P HA 0.005 nan 4.420 nan 0.000 0.265 8 P C -0.195 177.079 177.300 -0.043 0.000 1.187 8 P CA 0.187 63.264 63.100 -0.039 0.000 0.766 8 P CB 0.780 32.460 31.700 -0.032 0.000 0.820 9 A N 2.529 125.325 122.820 -0.040 0.000 2.600 9 A HA 0.592 4.913 4.320 0.000 0.000 0.252 9 A C 0.810 178.357 177.584 -0.062 0.000 1.200 9 A CA 0.510 52.509 52.037 -0.063 0.000 0.981 9 A CB -0.462 18.479 19.000 -0.099 0.000 1.207 9 A HN 0.772 nan 8.150 nan 0.000 0.577 10 G N 0.303 109.076 108.800 -0.045 0.000 2.796 10 G HA2 -0.072 3.888 3.960 0.000 0.000 0.571 10 G HA3 -0.072 3.888 3.960 0.000 0.000 0.571 10 G C -3.088 171.754 174.900 -0.096 0.000 1.370 10 G CA -0.400 44.677 45.100 -0.039 0.000 0.856 10 G HN 0.356 nan 8.290 nan 0.000 0.538 11 P HA 0.416 nan 4.420 nan 0.000 0.271 11 P C -0.241 176.755 177.300 -0.508 0.000 1.216 11 P CA 0.017 62.886 63.100 -0.385 0.000 0.771 11 P CB 0.777 32.163 31.700 -0.524 0.000 0.864 12 L N 3.760 124.661 121.223 -0.536 0.000 2.319 12 L HA 0.331 4.671 4.340 0.000 0.000 0.281 12 L C 0.529 177.121 176.870 -0.463 0.000 1.005 12 L CA -0.551 54.006 54.840 -0.471 0.000 0.828 12 L CB 1.262 42.980 42.059 -0.568 0.000 1.227 12 L HN 0.457 nan 8.230 nan 0.000 0.415 13 W N 1.791 123.059 121.300 -0.054 0.000 3.256 13 W HA 0.121 4.781 4.660 0.000 0.000 0.269 13 W C 0.861 177.408 176.519 0.045 0.000 1.310 13 W CA -0.170 57.188 57.345 0.021 0.000 1.673 13 W CB 0.179 29.640 29.460 0.003 0.000 1.115 13 W HN 0.552 nan 8.180 nan 0.000 0.686 14 S N -1.849 113.926 115.700 0.125 0.000 2.578 14 S HA 0.104 4.574 4.470 0.000 0.000 0.272 14 S C 0.294 174.901 174.600 0.012 0.000 1.145 14 S CA -0.767 57.520 58.200 0.145 0.000 0.835 14 S CB 0.861 64.131 63.200 0.117 0.000 1.104 14 S HN 0.123 nan 8.310 nan 0.000 0.458 15 N N 0.798 119.624 118.700 0.209 0.000 2.223 15 N HA -0.148 4.592 4.740 0.000 0.000 0.185 15 N C 1.770 177.277 175.510 -0.004 0.000 1.016 15 N CA 1.451 54.629 53.050 0.212 0.000 0.863 15 N CB -0.381 38.323 38.487 0.361 0.000 0.983 15 N HN 0.762 nan 8.380 nan 0.000 0.429 16 A N 1.126 123.954 122.820 0.013 0.000 1.902 16 A HA -0.168 4.152 4.320 0.000 0.000 0.217 16 A C 2.091 179.626 177.584 -0.083 0.000 1.181 16 A CA 1.379 53.409 52.037 -0.012 0.000 0.623 16 A CB -0.626 18.381 19.000 0.011 0.000 0.818 16 A HN 0.544 nan 8.150 nan 0.000 0.443 17 E N -0.167 119.959 120.200 -0.122 0.000 2.047 17 E HA -0.110 4.240 4.350 0.000 0.000 0.191 17 E C 2.200 178.614 176.600 -0.310 0.000 0.987 17 E CA 0.952 57.253 56.400 -0.166 0.000 0.799 17 E CB -0.253 29.376 29.700 -0.118 0.000 0.752 17 E HN 0.515 nan 8.360 nan 0.000 0.449 18 A N 1.009 123.504 122.820 -0.542 0.000 1.940 18 A HA -0.213 4.107 4.320 0.000 0.000 0.219 18 A C 2.086 179.391 177.584 -0.466 0.000 1.176 18 A CA 1.404 52.972 52.037 -0.783 0.000 0.631 18 A CB -0.425 17.490 19.000 -1.808 0.000 0.814 18 A HN 0.266 nan 8.150 nan 0.000 0.446 19 Q N -0.753 118.926 119.800 -0.202 0.000 2.369 19 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 19 Q C 1.894 177.845 176.000 -0.080 0.000 0.963 19 Q CA 0.920 56.738 55.803 0.025 0.000 0.894 19 Q CB -0.179 28.620 28.738 0.101 0.000 0.965 19 Q HN 0.682 nan 8.270 nan 0.000 0.475 20 Q N -0.520 119.187 119.800 -0.155 0.000 2.204 20 Q HA 0.035 4.375 4.340 0.000 0.000 0.198 20 Q C 2.206 178.083 176.000 -0.205 0.000 0.946 20 Q CA 0.587 56.308 55.803 -0.137 0.000 0.859 20 Q CB 0.235 28.912 28.738 -0.103 0.000 0.946 20 Q HN 0.192 nan 8.270 nan 0.000 0.474 21 V N 0.362 120.104 119.914 -0.286 0.000 2.488 21 V HA -0.088 4.032 4.120 0.000 0.000 0.246 21 V C 2.297 178.126 176.094 -0.441 0.000 1.046 21 V CA 1.659 63.777 62.300 -0.303 0.000 1.053 21 V CB -1.109 30.544 31.823 -0.284 0.000 0.679 21 V HN 0.380 nan 8.190 nan 0.000 0.458 22 G N 1.225 109.546 108.800 -0.798 0.000 2.599 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 22 G C -0.190 174.237 174.900 -0.789 0.000 1.193 22 G CA 1.489 45.712 45.100 -1.462 0.000 0.778 22 G HN 0.494 nan 8.290 nan 0.000 0.589 23 P HA -0.066 nan 4.420 nan 0.000 0.216 23 P C 1.909 179.151 177.300 -0.096 0.000 1.150 23 P CA 1.352 64.400 63.100 -0.087 0.000 0.837 23 P CB 0.066 31.760 31.700 -0.011 0.000 0.786 24 K N -0.782 119.532 120.400 -0.143 0.000 2.097 24 K HA -0.027 4.293 4.320 0.000 0.000 0.205 24 K C 1.956 178.504 176.600 -0.087 0.000 1.050 24 K CA 1.065 57.287 56.287 -0.109 0.000 0.938 24 K CB -1.008 31.423 32.500 -0.115 0.000 0.718 24 K HN 0.175 nan 8.250 nan 0.000 0.442 25 I N 1.106 121.614 120.570 -0.104 0.000 2.252 25 I HA -0.162 4.008 4.170 0.000 0.000 0.245 25 I C 2.369 178.530 176.117 0.072 0.000 1.102 25 I CA 1.005 62.299 61.300 -0.011 0.000 1.385 25 I CB -1.432 36.529 38.000 -0.064 0.000 1.064 25 I HN -0.018 nan 8.210 nan 0.000 0.414 26 A N 1.099 123.929 122.820 0.015 0.000 1.902 26 A HA -0.142 4.178 4.320 0.000 0.000 0.217 26 A C 2.597 180.212 177.584 0.051 0.000 1.181 26 A CA 2.100 54.180 52.037 0.072 0.000 0.623 26 A CB -0.819 18.243 19.000 0.103 0.000 0.818 26 A HN 0.407 nan 8.150 nan 0.000 0.443 27 A N -0.131 122.688 122.820 -0.003 0.000 1.908 27 A HA 0.121 4.441 4.320 0.000 0.000 0.218 27 A C 2.477 180.000 177.584 -0.102 0.000 1.181 27 A CA 2.164 54.174 52.037 -0.046 0.000 0.627 27 A CB -1.021 17.938 19.000 -0.068 0.000 0.818 27 A HN 1.151 nan 8.150 nan 0.000 0.445 28 A N -1.796 120.954 122.820 -0.116 0.000 2.070 28 A HA -0.137 4.183 4.320 0.000 0.000 0.220 28 A C 1.652 178.992 177.584 -0.405 0.000 1.159 28 A CA 1.307 53.190 52.037 -0.258 0.000 0.656 28 A CB -0.618 18.248 19.000 -0.224 0.000 0.800 28 A HN 0.676 nan 8.150 nan 0.000 0.453 29 H N -0.968 118.067 119.070 -0.058 0.000 2.486 29 H HA 0.206 4.762 4.556 0.000 0.000 0.284 29 H C -0.272 175.062 175.328 0.011 0.000 1.103 29 H CA 0.208 56.252 56.048 -0.005 0.000 1.089 29 H CB 0.029 29.800 29.762 0.016 0.000 1.603 29 H HN 0.644 nan 8.280 nan 0.000 0.557 30 Q N -0.095 119.721 119.800 0.027 0.000 2.453 30 Q HA -0.152 4.189 4.340 0.000 0.000 0.294 30 Q C 0.458 176.495 176.000 0.061 0.000 1.295 30 Q CA 0.660 56.491 55.803 0.046 0.000 0.853 30 Q CB -1.222 27.572 28.738 0.094 0.000 1.193 30 Q HN 0.641 nan 8.270 nan 0.000 0.461 31 G N -0.312 108.521 108.800 0.056 0.000 3.105 31 G HA2 0.647 4.607 3.960 0.000 0.000 0.277 31 G HA3 0.647 4.607 3.960 0.000 0.000 0.277 31 G C -0.938 173.990 174.900 0.047 0.000 1.375 31 G CA -0.623 44.498 45.100 0.036 0.000 0.962 31 G HN 0.078 nan 8.290 nan 0.000 0.541 32 N N -0.239 118.489 118.700 0.046 0.000 2.346 32 N HA 0.302 5.042 4.740 0.000 0.000 0.289 32 N C -1.458 174.126 175.510 0.123 0.000 1.027 32 N CA -0.476 52.618 53.050 0.073 0.000 0.864 32 N CB 2.419 40.929 38.487 0.039 0.000 1.370 32 N HN 0.332 nan 8.380 nan 0.000 0.481 33 F N 2.351 122.296 119.950 -0.008 0.000 2.538 33 F HA 0.051 4.578 4.527 0.000 0.000 0.371 33 F C 1.886 177.690 175.800 0.006 0.000 1.087 33 F CA -0.093 57.906 58.000 -0.003 0.000 1.250 33 F CB 0.609 39.606 39.000 -0.004 0.000 1.110 33 F HN 0.514 nan 8.300 nan 0.000 0.570 34 T N 1.677 115.976 114.554 -0.425 0.000 3.088 34 T HA 0.283 4.633 4.350 0.000 0.000 0.259 34 T C 1.495 175.787 174.700 -0.680 0.000 1.122 34 T CA 0.599 62.446 62.100 -0.422 0.000 1.095 34 T CB -0.357 68.367 68.868 -0.240 0.000 0.930 34 T HN 1.436 nan 8.240 nan 0.000 0.508 35 G N 0.533 108.372 108.800 -1.602 0.000 2.232 35 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 35 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 35 G C -0.037 174.587 174.900 -0.460 0.000 0.996 35 G CA -0.197 44.261 45.100 -1.071 0.000 0.626 35 G HN 0.622 nan 8.290 nan 0.000 0.509 36 Q N 0.301 119.888 119.800 -0.355 0.000 2.235 36 Q HA 0.614 4.954 4.340 0.000 0.000 0.250 36 Q C 0.218 176.406 176.000 0.313 0.000 0.909 36 Q CA -0.178 55.628 55.803 0.006 0.000 0.910 36 Q CB 1.606 30.308 28.738 -0.059 0.000 1.223 36 Q HN 0.821 nan 8.270 nan 0.000 0.432 37 W N -0.131 121.220 121.300 0.085 0.000 3.074 37 W HA 0.670 5.330 4.660 0.000 0.000 0.332 37 W C -1.654 174.887 176.519 0.036 0.000 1.253 37 W CA -0.835 56.578 57.345 0.114 0.000 1.180 37 W CB 0.792 30.357 29.460 0.175 0.000 1.445 37 W HN 0.382 nan 8.180 nan 0.000 0.573 38 T N 1.078 115.675 114.554 0.072 0.000 2.982 38 T HA 0.331 4.681 4.350 0.000 0.000 0.321 38 T C -0.951 173.746 174.700 -0.005 0.000 1.229 38 T CA -0.485 61.504 62.100 -0.185 0.000 1.044 38 T CB 2.149 70.946 68.868 -0.118 0.000 1.184 38 T HN 0.361 nan 8.240 nan 0.000 0.477 39 T N 2.390 116.882 114.554 -0.103 0.000 2.743 39 T HA 0.344 4.694 4.350 0.000 0.000 0.293 39 T C 1.620 176.290 174.700 -0.049 0.000 0.945 39 T CA -0.413 61.676 62.100 -0.018 0.000 1.030 39 T CB 0.667 69.511 68.868 -0.040 0.000 0.912 39 T HN 0.573 nan 8.240 nan 0.000 0.483 40 V N 2.087 121.982 119.914 -0.030 0.000 3.431 40 V HA 0.377 4.497 4.120 0.000 0.000 0.253 40 V C 0.384 176.459 176.094 -0.032 0.000 1.184 40 V CA 0.121 62.402 62.300 -0.032 0.000 1.104 40 V CB 0.130 31.941 31.823 -0.020 0.000 0.799 40 V HN 0.512 nan 8.190 nan 0.000 0.462 41 V N 1.664 121.555 119.914 -0.038 0.000 2.462 41 V HA 0.343 4.463 4.120 0.000 0.000 0.288 41 V C -0.134 175.930 176.094 -0.049 0.000 1.020 41 V CA -0.707 61.573 62.300 -0.033 0.000 0.857 41 V CB 1.490 33.300 31.823 -0.023 0.000 1.013 41 V HN 0.537 nan 8.190 nan 0.000 0.431 42 E N 3.184 123.363 120.200 -0.036 0.000 2.652 42 E HA -0.005 4.345 4.350 0.000 0.000 0.255 42 E C 0.735 177.317 176.600 -0.030 0.000 0.952 42 E CA 1.051 57.430 56.400 -0.035 0.000 0.947 42 E CB 0.295 29.996 29.700 0.001 0.000 0.912 42 E HN 0.887 nan 8.360 nan 0.000 0.489 43 S N 1.664 117.301 115.700 -0.105 0.000 3.445 43 S HA -0.288 4.182 4.470 0.000 0.000 0.319 43 S C 0.268 174.862 174.600 -0.011 0.000 1.209 43 S CA 0.891 59.062 58.200 -0.049 0.000 0.934 43 S CB -1.471 61.889 63.200 0.266 0.000 0.999 43 S HN 0.812 nan 8.310 nan 0.000 0.582 44 A N -1.648 121.107 122.820 -0.108 0.000 2.167 44 A HA 0.732 5.052 4.320 0.000 0.000 0.184 44 A C 0.079 177.623 177.584 -0.066 0.000 1.675 44 A CA 0.853 52.872 52.037 -0.030 0.000 1.215 44 A CB 0.602 19.611 19.000 0.014 0.000 1.427 44 A HN 0.657 nan 8.150 nan 0.000 0.457 45 M N 0.281 119.819 119.600 -0.102 0.000 2.325 45 M HA 0.648 5.128 4.480 0.000 0.000 0.285 45 M C -1.903 174.355 176.300 -0.070 0.000 1.119 45 M CA -0.147 55.107 55.300 -0.076 0.000 0.959 45 M CB 1.978 34.556 32.600 -0.035 0.000 1.737 45 M HN 0.023 nan 8.290 nan 0.000 0.486 46 S N 2.011 117.680 115.700 -0.051 0.000 2.634 46 S HA 0.978 5.448 4.470 0.000 0.000 0.296 46 S C -1.454 173.175 174.600 0.048 0.000 1.104 46 S CA -0.765 57.456 58.200 0.034 0.000 0.920 46 S CB 2.268 65.518 63.200 0.083 0.000 1.111 46 S HN 0.615 nan 8.310 nan 0.000 0.493 47 V N 1.617 121.602 119.914 0.118 0.000 2.876 47 V HA 0.698 4.818 4.120 0.000 0.000 0.312 47 V C -0.777 175.430 176.094 0.189 0.000 1.085 47 V CA -0.791 61.566 62.300 0.094 0.000 0.945 47 V CB 2.033 33.890 31.823 0.057 0.000 1.017 47 V HN 0.793 nan 8.190 nan 0.000 0.428 48 V N 0.283 120.284 119.914 0.145 0.000 2.555 48 V HA 0.659 4.779 4.120 0.000 0.000 0.302 48 V C -0.300 175.949 176.094 0.258 0.000 1.038 48 V CA -0.733 61.735 62.300 0.280 0.000 0.887 48 V CB 1.699 33.584 31.823 0.102 0.000 0.991 48 V HN 0.957 nan 8.190 nan 0.000 0.434 49 E N 2.693 123.087 120.200 0.324 0.000 2.259 49 E HA 0.543 4.893 4.350 0.000 0.000 0.281 49 E C -1.287 175.420 176.600 0.178 0.000 1.037 49 E CA -0.400 56.095 56.400 0.159 0.000 0.854 49 E CB 1.540 31.277 29.700 0.062 0.000 1.051 49 E HN 0.722 nan 8.360 nan 0.000 0.409 50 V N 4.685 124.652 119.914 0.088 0.000 2.588 50 V HA 0.200 4.320 4.120 0.000 0.000 0.304 50 V C -0.296 175.771 176.094 -0.045 0.000 1.042 50 V CA -0.830 61.508 62.300 0.063 0.000 0.877 50 V CB 1.682 33.534 31.823 0.047 0.000 0.996 50 V HN 0.745 nan 8.190 nan 0.000 0.425 51 E N 4.447 124.616 120.200 -0.051 0.000 2.194 51 E HA 0.563 4.913 4.350 0.000 0.000 0.284 51 E C -1.257 175.240 176.600 -0.173 0.000 1.035 51 E CA -0.345 55.981 56.400 -0.123 0.000 0.836 51 E CB 0.854 30.513 29.700 -0.068 0.000 1.070 51 E HN 0.570 nan 8.360 nan 0.000 0.401 52 L N 3.018 124.007 121.223 -0.391 0.000 2.313 52 L HA 0.395 4.735 4.340 0.000 0.000 0.268 52 L C 0.087 176.796 176.870 -0.269 0.000 1.010 52 L CA -1.257 53.359 54.840 -0.373 0.000 0.814 52 L CB 1.694 43.399 42.059 -0.590 0.000 1.304 52 L HN 0.463 nan 8.230 nan 0.000 0.441 53 Q N 0.288 120.067 119.800 -0.035 0.000 2.222 53 Q HA 0.233 4.573 4.340 0.000 0.000 0.252 53 Q C 0.812 176.965 176.000 0.254 0.000 0.926 53 Q CA -0.361 55.501 55.803 0.098 0.000 0.899 53 Q CB 2.292 31.089 28.738 0.098 0.000 1.250 53 Q HN 0.441 nan 8.270 nan 0.000 0.441 54 V N 0.880 120.963 119.914 0.283 0.000 2.358 54 V HA -0.162 3.958 4.120 0.000 0.000 0.246 54 V C 0.847 177.051 176.094 0.184 0.000 1.047 54 V CA 1.680 64.141 62.300 0.269 0.000 1.035 54 V CB -0.103 31.811 31.823 0.153 0.000 0.658 54 V HN 0.730 nan 8.190 nan 0.000 0.452 55 E N 0.713 121.000 120.200 0.145 0.000 2.218 55 E HA 0.236 4.586 4.350 0.000 0.000 0.263 55 E C -0.896 175.777 176.600 0.121 0.000 0.879 55 E CA -0.619 55.853 56.400 0.120 0.000 0.762 55 E CB 0.888 30.641 29.700 0.088 0.000 1.166 55 E HN 0.329 nan 8.360 nan 0.000 0.415 56 N N 3.018 121.802 118.700 0.139 0.000 2.488 56 N HA 0.178 4.918 4.740 0.000 0.000 0.274 56 N C -0.364 175.219 175.510 0.122 0.000 1.111 56 N CA 0.138 53.275 53.050 0.146 0.000 0.974 56 N CB 1.665 40.270 38.487 0.197 0.000 1.089 56 N HN 0.601 nan 8.380 nan 0.000 0.465 57 T N -1.589 113.027 114.554 0.104 0.000 2.940 57 T HA 0.905 5.255 4.350 0.000 0.000 0.288 57 T C 0.349 175.087 174.700 0.062 0.000 1.045 57 T CA -0.837 61.305 62.100 0.070 0.000 1.018 57 T CB 2.205 71.103 68.868 0.049 0.000 1.151 57 T HN 0.609 nan 8.240 nan 0.000 0.529 58 G N -0.341 108.464 108.800 0.008 0.000 2.361 58 G HA2 0.296 4.256 3.960 0.000 0.000 0.305 58 G HA3 0.296 4.256 3.960 0.000 0.000 0.305 58 G C 0.025 174.837 174.900 -0.147 0.000 1.367 58 G CA -0.314 44.761 45.100 -0.043 0.000 0.951 58 G HN 1.395 nan 8.290 nan 0.000 0.615 59 I N -2.207 118.183 120.570 -0.300 0.000 3.860 59 I HA 0.421 4.591 4.170 0.000 0.000 0.319 59 I C 0.536 176.333 176.117 -0.534 0.000 1.279 59 I CA -0.187 60.873 61.300 -0.401 0.000 1.220 59 I CB -0.125 37.603 38.000 -0.454 0.000 1.027 59 I HN 0.350 nan 8.210 nan 0.000 0.428 60 H N 1.717 120.549 119.070 -0.396 0.000 2.567 60 H HA 0.699 5.255 4.556 0.000 0.000 0.345 60 H C -0.698 174.225 175.328 -0.674 0.000 1.169 60 H CA -0.708 54.970 56.048 -0.616 0.000 1.227 60 H CB 1.316 30.445 29.762 -1.056 0.000 1.607 60 H HN 0.269 nan 8.280 nan 0.000 0.534 61 E N 0.638 120.704 120.200 -0.224 0.000 2.433 61 E HA 0.535 4.885 4.350 0.000 0.000 0.278 61 E C -1.821 175.017 176.600 0.397 0.000 0.976 61 E CA -1.111 55.330 56.400 0.067 0.000 0.793 61 E CB 1.998 31.737 29.700 0.066 0.000 1.311 61 E HN 0.420 nan 8.360 nan 0.000 0.460 62 F N 0.381 120.539 119.950 0.346 0.000 2.605 62 F HA 0.505 5.033 4.527 0.000 0.000 0.320 62 F C -1.506 174.462 175.800 0.280 0.000 1.159 62 F CA -0.536 57.661 58.000 0.327 0.000 0.999 62 F CB 1.713 40.949 39.000 0.394 0.000 1.258 62 F HN 0.443 nan 8.300 nan 0.000 0.464 63 K N 3.917 123.990 120.400 -0.545 0.000 2.164 63 K HA 0.723 5.043 4.320 0.000 0.000 0.258 63 K C -0.736 175.467 176.600 -0.662 0.000 0.951 63 K CA -0.802 55.231 56.287 -0.423 0.000 0.844 63 K CB 2.183 34.530 32.500 -0.256 0.000 1.099 63 K HN 0.723 nan 8.250 nan 0.000 0.435 64 T N 0.479 114.843 114.554 -0.316 0.000 2.718 64 T HA 0.204 4.554 4.350 0.000 0.000 0.306 64 T C -1.909 172.731 174.700 -0.100 0.000 1.485 64 T CA -0.823 61.166 62.100 -0.184 0.000 0.997 64 T CB 1.350 70.245 68.868 0.045 0.000 1.504 64 T HN 0.447 nan 8.240 nan 0.000 0.497 65 D N 1.320 121.689 120.400 -0.052 0.000 2.185 65 D HA 0.628 5.268 4.640 0.000 0.000 0.247 65 D C -0.223 176.035 176.300 -0.070 0.000 1.027 65 D CA -0.128 53.841 54.000 -0.053 0.000 0.861 65 D CB 1.891 42.679 40.800 -0.021 0.000 1.202 65 D HN 0.587 nan 8.370 nan 0.000 0.453 66 V N -1.702 118.125 119.914 -0.145 0.000 3.130 66 V HA 0.517 4.637 4.120 0.000 0.000 0.310 66 V C -0.196 175.842 176.094 -0.094 0.000 1.158 66 V CA -1.191 60.990 62.300 -0.199 0.000 1.029 66 V CB 1.439 32.840 31.823 -0.702 0.000 1.057 66 V HN 0.405 nan 8.190 nan 0.000 0.436 67 L N 2.021 123.274 121.223 0.049 0.000 2.525 67 L HA 0.402 4.742 4.340 0.000 0.000 0.278 67 L C 1.220 178.164 176.870 0.122 0.000 1.218 67 L CA 0.745 55.647 54.840 0.102 0.000 0.878 67 L CB 0.864 43.011 42.059 0.146 0.000 1.127 67 L HN 1.029 nan 8.230 nan 0.000 0.492 68 A N 2.409 125.265 122.820 0.061 0.000 2.508 68 A HA 0.536 4.856 4.320 0.000 0.000 0.250 68 A C 0.844 178.421 177.584 -0.011 0.000 1.208 68 A CA 0.356 52.408 52.037 0.024 0.000 0.960 68 A CB 0.226 19.210 19.000 -0.026 0.000 1.099 68 A HN 1.029 nan 8.150 nan 0.000 0.542 69 G N 0.201 109.000 108.800 -0.002 0.000 2.796 69 G HA2 -0.091 3.869 3.960 0.000 0.000 0.571 69 G HA3 -0.091 3.869 3.960 0.000 0.000 0.571 69 G C -3.088 171.749 174.900 -0.105 0.000 1.370 69 G CA -0.401 44.681 45.100 -0.031 0.000 0.856 69 G HN 0.321 nan 8.290 nan 0.000 0.538 70 P HA 0.422 nan 4.420 nan 0.000 0.276 70 P C -0.224 176.761 177.300 -0.525 0.000 1.243 70 P CA 0.031 62.889 63.100 -0.404 0.000 0.768 70 P CB 0.740 32.136 31.700 -0.508 0.000 0.856 71 L N 4.004 124.921 121.223 -0.510 0.000 2.305 71 L HA 0.352 4.692 4.340 0.000 0.000 0.284 71 L C 0.660 177.283 176.870 -0.410 0.000 1.013 71 L CA -0.552 54.020 54.840 -0.446 0.000 0.819 71 L CB 1.443 43.184 42.059 -0.530 0.000 1.227 71 L HN 0.448 nan 8.230 nan 0.000 0.417 72 W N 1.438 122.724 121.300 -0.024 0.000 3.139 72 W HA 0.093 4.753 4.660 0.000 0.000 0.260 72 W C 0.903 177.466 176.519 0.073 0.000 1.312 72 W CA -0.145 57.225 57.345 0.041 0.000 1.606 72 W CB 0.342 29.811 29.460 0.016 0.000 1.118 72 W HN 0.565 nan 8.180 nan 0.000 0.675 73 S N -1.847 113.969 115.700 0.193 0.000 2.587 73 S HA 0.160 4.630 4.470 0.000 0.000 0.269 73 S C 0.268 174.939 174.600 0.118 0.000 1.154 73 S CA -0.812 57.507 58.200 0.199 0.000 0.824 73 S CB 1.197 64.488 63.200 0.151 0.000 1.118 73 S HN 0.096 nan 8.310 nan 0.000 0.462 74 N N 0.512 119.371 118.700 0.266 0.000 2.244 74 N HA -0.176 4.564 4.740 0.000 0.000 0.183 74 N C 1.013 176.557 175.510 0.057 0.000 1.016 74 N CA 1.839 55.066 53.050 0.294 0.000 0.866 74 N CB -0.279 38.428 38.487 0.367 0.000 0.980 74 N HN 0.758 nan 8.380 nan 0.000 0.430 75 D N 0.780 121.211 120.400 0.052 0.000 2.117 75 D HA -0.153 4.487 4.640 0.000 0.000 0.197 75 D C 1.865 178.133 176.300 -0.053 0.000 0.987 75 D CA 1.057 55.066 54.000 0.015 0.000 0.829 75 D CB -0.075 40.743 40.800 0.030 0.000 0.961 75 D HN 0.345 nan 8.370 nan 0.000 0.460 76 E N -0.608 119.543 120.200 -0.081 0.000 2.077 76 E HA -0.181 4.170 4.350 0.000 0.000 0.193 76 E C 1.988 178.418 176.600 -0.283 0.000 0.989 76 E CA 0.951 57.272 56.400 -0.131 0.000 0.800 76 E CB -0.153 29.500 29.700 -0.080 0.000 0.746 76 E HN 0.321 nan 8.360 nan 0.000 0.452 77 A N 0.898 123.424 122.820 -0.491 0.000 1.902 77 A HA -0.215 4.105 4.320 0.000 0.000 0.217 77 A C 2.123 179.451 177.584 -0.426 0.000 1.181 77 A CA 1.351 52.922 52.037 -0.778 0.000 0.623 77 A CB -0.413 17.544 19.000 -1.739 0.000 0.818 77 A HN 0.244 nan 8.150 nan 0.000 0.443 78 Q N -0.130 119.575 119.800 -0.159 0.000 2.119 78 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 78 Q C 1.909 177.887 176.000 -0.035 0.000 0.972 78 Q CA 1.607 57.435 55.803 0.042 0.000 0.847 78 Q CB -0.316 28.474 28.738 0.085 0.000 0.903 78 Q HN 0.719 nan 8.270 nan 0.000 0.433 79 K N 0.116 120.463 120.400 -0.089 0.000 2.155 79 K HA 0.022 4.342 4.320 0.000 0.000 0.203 79 K C 2.074 178.596 176.600 -0.130 0.000 1.052 79 K CA 0.650 56.889 56.287 -0.079 0.000 0.948 79 K CB 0.161 32.624 32.500 -0.062 0.000 0.728 79 K HN 0.110 nan 8.250 nan 0.000 0.448 80 L N -0.927 120.167 121.223 -0.216 0.000 2.408 80 L HA 0.112 4.452 4.340 0.000 0.000 0.215 80 L C 2.336 178.980 176.870 -0.376 0.000 1.081 80 L CA 0.283 54.977 54.840 -0.243 0.000 0.840 80 L CB -0.339 41.585 42.059 -0.226 0.000 1.002 80 L HN 0.241 nan 8.230 nan 0.000 0.468 81 G N 1.845 110.243 108.800 -0.670 0.000 2.529 81 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 81 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 81 G C -0.733 173.715 174.900 -0.753 0.000 1.177 81 G CA 1.037 45.350 45.100 -1.312 0.000 0.773 81 G HN 0.284 nan 8.290 nan 0.000 0.573 82 P HA -0.082 nan 4.420 nan 0.000 0.215 82 P C 1.949 179.218 177.300 -0.052 0.000 1.153 82 P CA 1.425 64.502 63.100 -0.038 0.000 0.853 82 P CB -0.054 31.668 31.700 0.036 0.000 0.788 83 Q N -1.052 118.694 119.800 -0.090 0.000 2.123 83 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 83 Q C 2.193 178.172 176.000 -0.036 0.000 0.966 83 Q CA 1.045 56.816 55.803 -0.053 0.000 0.845 83 Q CB -0.490 28.211 28.738 -0.062 0.000 0.907 83 Q HN 0.282 nan 8.270 nan 0.000 0.439 84 I N 0.677 121.200 120.570 -0.079 0.000 2.226 84 I HA -0.259 3.912 4.170 0.000 0.000 0.245 84 I C 2.411 178.604 176.117 0.126 0.000 1.100 84 I CA 0.893 62.194 61.300 0.002 0.000 1.374 84 I CB -0.399 37.561 38.000 -0.067 0.000 1.057 84 I HN 0.159 nan 8.210 nan 0.000 0.413 85 A N 0.903 123.742 122.820 0.031 0.000 1.902 85 A HA -0.171 4.149 4.320 0.000 0.000 0.217 85 A C 2.568 180.244 177.584 0.152 0.000 1.181 85 A CA 1.837 53.929 52.037 0.092 0.000 0.623 85 A CB -0.837 18.208 19.000 0.075 0.000 0.818 85 A HN 0.427 nan 8.150 nan 0.000 0.443 86 A N 0.408 123.289 122.820 0.102 0.000 1.940 86 A HA -0.132 4.188 4.320 0.000 0.000 0.219 86 A C 2.435 180.097 177.584 0.131 0.000 1.176 86 A CA 2.338 54.438 52.037 0.106 0.000 0.631 86 A CB -1.032 18.001 19.000 0.055 0.000 0.814 86 A HN 1.142 nan 8.150 nan 0.000 0.446 87 S N -2.128 113.638 115.700 0.110 0.000 2.500 87 S HA -0.103 4.367 4.470 0.000 0.000 0.239 87 S C 1.220 175.819 174.600 -0.001 0.000 0.989 87 S CA 1.146 59.367 58.200 0.035 0.000 0.951 87 S CB -0.601 62.574 63.200 -0.042 0.000 0.759 87 S HN 0.593 nan 8.310 nan 0.000 0.523 88 Y N 1.070 121.428 120.300 0.098 0.000 2.481 88 Y HA 0.438 4.988 4.550 0.000 0.000 0.247 88 Y C 1.646 177.675 175.900 0.215 0.000 1.151 88 Y CA -0.330 57.864 58.100 0.156 0.000 1.238 88 Y CB 0.396 38.914 38.460 0.097 0.000 1.179 88 Y HN 0.355 nan 8.280 nan 0.000 0.524 89 G N 0.698 109.682 108.800 0.307 0.000 2.225 89 G HA2 -0.030 3.930 3.960 0.000 0.000 0.264 89 G HA3 -0.030 3.930 3.960 0.000 0.000 0.264 89 G C 0.055 175.110 174.900 0.258 0.000 1.060 89 G CA 0.256 45.532 45.100 0.293 0.000 0.833 89 G HN 0.674 nan 8.290 nan 0.000 0.498 90 A N -0.883 122.023 122.820 0.143 0.000 2.524 90 A HA 0.963 5.283 4.320 0.000 0.000 0.289 90 A C -0.173 177.435 177.584 0.041 0.000 1.248 90 A CA 0.062 52.105 52.037 0.011 0.000 0.712 90 A CB 1.078 19.862 19.000 -0.360 0.000 1.312 90 A HN 1.204 nan 8.150 nan 0.000 0.441 91 E N -0.322 119.891 120.200 0.021 0.000 2.221 91 E HA 0.619 4.969 4.350 0.000 0.000 0.268 91 E C -1.397 175.268 176.600 0.109 0.000 0.933 91 E CA -0.577 55.867 56.400 0.072 0.000 0.809 91 E CB 1.684 31.422 29.700 0.064 0.000 1.190 91 E HN 0.445 nan 8.360 nan 0.000 0.406 92 F N 2.616 122.546 119.950 -0.034 0.000 2.427 92 F HA 0.179 4.706 4.527 0.000 0.000 0.352 92 F C 1.211 176.997 175.800 -0.024 0.000 1.100 92 F CA -0.436 57.543 58.000 -0.036 0.000 1.191 92 F CB 1.548 40.532 39.000 -0.025 0.000 1.128 92 F HN 0.657 nan 8.300 nan 0.000 0.533 93 T N 1.370 115.705 114.554 -0.364 0.000 3.100 93 T HA 0.298 4.648 4.350 0.000 0.000 0.253 93 T C 1.427 175.716 174.700 -0.685 0.000 1.118 93 T CA 0.569 62.430 62.100 -0.399 0.000 1.058 93 T CB -0.333 68.393 68.868 -0.237 0.000 0.953 93 T HN 1.388 nan 8.240 nan 0.000 0.515 94 G N 0.616 108.425 108.800 -1.652 0.000 2.232 94 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 94 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 94 G C -0.067 174.517 174.900 -0.526 0.000 0.996 94 G CA -0.196 44.136 45.100 -1.280 0.000 0.626 94 G HN 0.627 nan 8.290 nan 0.000 0.509 95 Q N 0.218 119.810 119.800 -0.347 0.000 2.230 95 Q HA 0.666 5.006 4.340 0.000 0.000 0.253 95 Q C 0.288 176.470 176.000 0.303 0.000 0.919 95 Q CA -0.226 55.584 55.803 0.012 0.000 0.908 95 Q CB 1.753 30.446 28.738 -0.076 0.000 1.245 95 Q HN 0.899 nan 8.270 nan 0.000 0.437 96 W N 0.927 122.264 121.300 0.061 0.000 2.926 96 W HA 0.668 5.328 4.660 0.000 0.000 0.361 96 W C -1.468 175.067 176.519 0.027 0.000 1.195 96 W CA -0.897 56.499 57.345 0.086 0.000 1.177 96 W CB 0.880 30.440 29.460 0.168 0.000 1.453 96 W HN 0.721 nan 8.180 nan 0.000 0.571 97 R N 0.041 120.478 120.500 -0.105 0.000 2.709 97 R HA 0.497 4.838 4.340 0.000 0.000 0.270 97 R C -1.625 174.640 176.300 -0.058 0.000 1.038 97 R CA -0.691 55.146 56.100 -0.438 0.000 0.872 97 R CB 1.302 31.414 30.300 -0.313 0.000 1.259 97 R HN 0.299 nan 8.270 nan 0.000 0.473 98 T N 2.601 117.088 114.554 -0.113 0.000 2.817 98 T HA 0.306 4.656 4.350 0.000 0.000 0.293 98 T C 1.208 175.885 174.700 -0.037 0.000 0.964 98 T CA -0.576 61.524 62.100 0.001 0.000 1.085 98 T CB 0.667 69.532 68.868 -0.005 0.000 0.921 98 T HN 0.602 nan 8.240 nan 0.000 0.502 99 I N 0.489 121.048 120.570 -0.018 0.000 3.854 99 I HA 0.430 4.600 4.170 0.000 0.000 0.312 99 I C -0.286 175.820 176.117 -0.017 0.000 1.273 99 I CA -0.076 61.212 61.300 -0.020 0.000 1.298 99 I CB 0.593 38.589 38.000 -0.007 0.000 1.071 99 I HN 0.197 nan 8.210 nan 0.000 0.428 100 V N 2.371 122.272 119.914 -0.022 0.000 2.559 100 V HA 0.200 4.320 4.120 0.000 0.000 0.289 100 V C -0.247 175.830 176.094 -0.029 0.000 1.036 100 V CA -0.639 61.652 62.300 -0.016 0.000 0.887 100 V CB 1.608 33.427 31.823 -0.007 0.000 1.022 100 V HN 0.286 nan 8.190 nan 0.000 0.442 101 E N 3.235 123.428 120.200 -0.012 0.000 2.608 101 E HA 0.230 4.580 4.350 0.000 0.000 0.259 101 E C 1.378 177.984 176.600 0.011 0.000 0.951 101 E CA 1.302 57.700 56.400 -0.003 0.000 0.945 101 E CB 0.518 30.238 29.700 0.034 0.000 0.916 101 E HN 1.209 nan 8.360 nan 0.000 0.477 102 G N 2.490 111.271 108.800 -0.033 0.000 2.175 102 G HA2 -0.295 3.665 3.960 0.000 0.000 0.265 102 G HA3 -0.295 3.665 3.960 0.000 0.000 0.265 102 G C 0.590 175.499 174.900 0.015 0.000 0.979 102 G CA 0.500 45.648 45.100 0.080 0.000 0.663 102 G HN 0.469 nan 8.290 nan 0.000 0.533 103 V N -1.766 118.098 119.914 -0.083 0.000 3.141 103 V HA 0.666 4.786 4.120 0.000 0.000 0.225 103 V C 0.287 176.333 176.094 -0.079 0.000 1.352 103 V CA 1.694 63.971 62.300 -0.038 0.000 1.316 103 V CB 0.799 32.624 31.823 0.004 0.000 1.126 103 V HN 0.451 nan 8.190 nan 0.000 0.493 104 M N -0.225 119.319 119.600 -0.094 0.000 2.365 104 M HA 0.665 5.145 4.480 0.000 0.000 0.287 104 M C -1.419 174.850 176.300 -0.052 0.000 1.154 104 M CA 0.026 55.285 55.300 -0.068 0.000 0.941 104 M CB 2.300 34.889 32.600 -0.018 0.000 1.704 104 M HN 0.057 nan 8.290 nan 0.000 0.479 105 S N 1.729 117.413 115.700 -0.027 0.000 2.671 105 S HA 0.974 5.444 4.470 0.000 0.000 0.299 105 S C -1.237 173.410 174.600 0.079 0.000 1.116 105 S CA -0.643 57.596 58.200 0.064 0.000 0.912 105 S CB 2.025 65.314 63.200 0.149 0.000 1.130 105 S HN 1.014 nan 8.310 nan 0.000 0.501 106 V N -0.378 119.617 119.914 0.134 0.000 3.001 106 V HA 0.851 4.972 4.120 0.000 0.000 0.314 106 V C -0.775 175.429 176.094 0.183 0.000 1.099 106 V CA -1.091 61.268 62.300 0.098 0.000 0.989 106 V CB 1.268 33.121 31.823 0.051 0.000 1.040 106 V HN 0.954 nan 8.190 nan 0.000 0.434 107 I N -0.399 120.241 120.570 0.117 0.000 2.740 107 I HA 0.663 4.833 4.170 0.000 0.000 0.303 107 I C -0.503 175.697 176.117 0.139 0.000 1.044 107 I CA -0.836 60.604 61.300 0.233 0.000 1.064 107 I CB 2.104 40.181 38.000 0.129 0.000 1.249 107 I HN 0.885 nan 8.210 nan 0.000 0.433 108 Q N 5.104 125.025 119.800 0.203 0.000 2.274 108 Q HA 0.617 4.958 4.340 0.000 0.000 0.256 108 Q C -1.014 175.013 176.000 0.045 0.000 0.927 108 Q CA -0.705 55.125 55.803 0.045 0.000 0.939 108 Q CB 1.501 30.232 28.738 -0.012 0.000 1.201 108 Q HN 0.760 nan 8.270 nan 0.000 0.426 109 I N -0.062 120.461 120.570 -0.079 0.000 2.910 109 I HA 0.662 4.832 4.170 0.000 0.000 0.310 109 I C -1.200 174.807 176.117 -0.183 0.000 1.043 109 I CA -1.145 60.078 61.300 -0.128 0.000 1.053 109 I CB 2.098 39.925 38.000 -0.288 0.000 1.242 109 I HN 0.463 nan 8.210 nan 0.000 0.452 110 K N 3.101 123.407 120.400 -0.157 0.000 2.471 110 K HA 0.436 4.757 4.320 0.000 0.000 0.252 110 K C -2.059 174.529 176.600 -0.019 0.000 0.938 110 K CA -0.545 55.702 56.287 -0.067 0.000 0.796 110 K CB 1.569 34.059 32.500 -0.016 0.000 1.161 110 K HN 0.695 nan 8.250 nan 0.000 0.425 111 Y N 1.198 121.621 120.300 0.205 0.000 2.320 111 Y HA 0.274 4.824 4.550 0.000 0.000 0.324 111 Y C 0.369 176.447 175.900 0.296 0.000 1.190 111 Y CA -0.257 58.012 58.100 0.281 0.000 1.215 111 Y CB 2.186 40.872 38.460 0.377 0.000 1.221 111 Y HN 0.418 nan 8.280 nan 0.000 0.486 112 T N 5.095 119.906 114.554 0.428 0.000 2.824 112 T HA 0.622 4.973 4.350 0.000 0.000 0.282 112 T C -1.125 173.775 174.700 0.334 0.000 0.993 112 T CA -0.594 61.649 62.100 0.239 0.000 0.967 112 T CB 0.396 69.344 68.868 0.134 0.000 0.960 112 T HN 0.509 nan 8.240 nan 0.000 0.441 113 F N 0.000 120.054 119.950 0.173 0.000 2.286 113 F HA 0.000 4.527 4.527 0.000 0.000 0.279 113 F CA 0.000 58.091 58.000 0.151 0.000 1.383 113 F CB 0.000 39.065 39.000 0.109 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574