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 1nw2_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 T N 2.025 116.575 114.554 -0.007 0.000 2.840 2 T HA 0.572 4.922 4.350 0.000 0.000 0.287 2 T C -0.219 174.477 174.700 -0.006 0.000 0.991 2 T CA -0.197 61.901 62.100 -0.005 0.000 0.964 2 T CB 0.769 69.628 68.868 -0.014 0.000 0.954 2 T HN 0.471 nan 8.240 nan 0.000 0.438 3 M N 2.410 122.007 119.600 -0.005 0.000 2.249 3 M HA 0.139 4.619 4.480 0.000 0.000 0.340 3 M C 0.424 176.727 176.300 0.006 0.000 1.166 3 M CA 0.435 55.731 55.300 -0.007 0.000 1.115 3 M CB 0.241 32.827 32.600 -0.023 0.000 1.606 3 M HN 0.428 nan 8.290 nan 0.000 0.448 4 T N 4.975 119.538 114.554 0.016 0.000 2.749 4 T HA 0.599 4.949 4.350 0.000 0.000 0.287 4 T C -0.190 174.531 174.700 0.035 0.000 0.970 4 T CA -0.556 61.569 62.100 0.043 0.000 0.980 4 T CB 0.451 69.352 68.868 0.054 0.000 0.924 4 T HN 0.436 nan 8.240 nan 0.000 0.456 5 L N 3.262 124.513 121.223 0.046 0.000 2.330 5 L HA 0.780 5.120 4.340 0.000 0.000 0.271 5 L C 0.738 177.644 176.870 0.061 0.000 1.013 5 L CA -0.907 53.971 54.840 0.063 0.000 0.816 5 L CB 2.056 44.188 42.059 0.122 0.000 1.287 5 L HN 0.710 nan 8.230 nan 0.000 0.435 6 T N -4.309 110.292 114.554 0.079 0.000 2.838 6 T HA 0.270 4.620 4.350 0.000 0.000 0.292 6 T C 0.218 174.965 174.700 0.078 0.000 1.113 6 T CA -0.737 61.391 62.100 0.046 0.000 1.008 6 T CB 1.728 70.615 68.868 0.032 0.000 1.259 6 T HN 0.419 nan 8.240 nan 0.000 0.520 7 D N 0.441 120.863 120.400 0.037 0.000 2.182 7 D HA -0.033 4.608 4.640 0.000 0.000 0.201 7 D C 2.225 178.571 176.300 0.077 0.000 0.986 7 D CA 1.662 55.692 54.000 0.050 0.000 0.847 7 D CB -0.544 40.267 40.800 0.019 0.000 0.942 7 D HN 0.725 nan 8.370 nan 0.000 0.467 8 A N 1.271 124.125 122.820 0.058 0.000 1.930 8 A HA -0.171 4.149 4.320 0.000 0.000 0.217 8 A C 1.634 179.252 177.584 0.057 0.000 1.175 8 A CA 1.735 53.802 52.037 0.049 0.000 0.627 8 A CB -0.260 18.759 19.000 0.032 0.000 0.815 8 A HN 0.364 nan 8.150 nan 0.000 0.443 9 N N -2.463 116.278 118.700 0.069 0.000 2.159 9 N HA 0.087 4.828 4.740 0.000 0.000 0.217 9 N C 0.812 176.350 175.510 0.046 0.000 1.223 9 N CA -0.006 53.071 53.050 0.044 0.000 0.896 9 N CB -0.603 37.894 38.487 0.015 0.000 1.064 9 N HN 0.255 nan 8.380 nan 0.000 0.518 10 F N 1.720 121.646 119.950 -0.040 0.000 2.046 10 F HA -0.110 4.417 4.527 0.000 0.000 0.297 10 F C 2.328 178.082 175.800 -0.077 0.000 1.123 10 F CA 1.769 59.728 58.000 -0.069 0.000 1.199 10 F CB -0.056 38.920 39.000 -0.040 0.000 0.972 10 F HN -0.018 nan 8.300 nan 0.000 0.474 11 Q N 0.211 120.082 119.800 0.119 0.000 2.112 11 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 11 Q C 2.144 178.070 176.000 -0.123 0.000 0.987 11 Q CA 1.739 57.551 55.803 0.015 0.000 0.858 11 Q CB -0.587 28.220 28.738 0.116 0.000 0.905 11 Q HN 0.534 nan 8.270 nan 0.000 0.420 12 Q N -0.686 119.060 119.800 -0.091 0.000 2.167 12 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 12 Q C 1.907 177.812 176.000 -0.159 0.000 0.970 12 Q CA 1.247 56.994 55.803 -0.093 0.000 0.855 12 Q CB -0.425 28.282 28.738 -0.051 0.000 0.911 12 Q HN 0.374 nan 8.270 nan 0.000 0.438 13 A N 1.454 124.125 122.820 -0.247 0.000 1.969 13 A HA -0.095 4.225 4.320 0.000 0.000 0.218 13 A C 1.938 179.309 177.584 -0.354 0.000 1.169 13 A CA 1.116 52.979 52.037 -0.290 0.000 0.635 13 A CB -0.649 18.146 19.000 -0.342 0.000 0.810 13 A HN 0.487 nan 8.150 nan 0.000 0.445 14 I N -4.078 116.188 120.570 -0.506 0.000 3.735 14 I HA 0.097 4.268 4.170 0.000 0.000 0.310 14 I C 0.844 176.843 176.117 -0.197 0.000 1.270 14 I CA 0.301 61.330 61.300 -0.451 0.000 1.207 14 I CB 0.108 37.632 38.000 -0.793 0.000 1.013 14 I HN 0.027 nan 8.210 nan 0.000 0.452 15 Q N 1.961 121.675 119.800 -0.143 0.000 2.247 15 Q HA 0.360 4.700 4.340 0.000 0.000 0.204 15 Q C 0.951 176.923 176.000 -0.048 0.000 0.872 15 Q CA 0.143 55.908 55.803 -0.063 0.000 0.951 15 Q CB 0.848 29.559 28.738 -0.046 0.000 1.099 15 Q HN 0.590 nan 8.270 nan 0.000 0.501 16 G N 0.489 109.250 108.800 -0.065 0.000 2.606 16 G HA2 0.068 4.028 3.960 0.000 0.000 0.252 16 G HA3 0.068 4.028 3.960 0.000 0.000 0.252 16 G C 0.357 175.244 174.900 -0.022 0.000 1.206 16 G CA -0.351 44.722 45.100 -0.044 0.000 0.861 16 G HN -0.032 nan 8.290 nan 0.000 0.561 17 D N -0.524 119.868 120.400 -0.013 0.000 2.144 17 D HA -0.053 4.587 4.640 0.000 0.000 0.200 17 D C 1.138 177.440 176.300 0.004 0.000 0.978 17 D CA 1.039 55.038 54.000 -0.002 0.000 0.833 17 D CB 0.202 41.001 40.800 -0.002 0.000 0.961 17 D HN 0.322 nan 8.370 nan 0.000 0.470 18 K N 1.340 121.739 120.400 -0.001 0.000 2.298 18 K HA 0.176 4.496 4.320 0.000 0.000 0.280 18 K C -2.500 174.110 176.600 0.017 0.000 1.032 18 K CA -1.637 54.654 56.287 0.007 0.000 0.958 18 K CB 1.100 33.601 32.500 0.001 0.000 0.978 18 K HN -0.213 nan 8.250 nan 0.000 0.472 19 P HA -0.060 nan 4.420 nan 0.000 0.268 19 P C -1.256 176.080 177.300 0.060 0.000 1.208 19 P CA -0.268 62.867 63.100 0.058 0.000 0.777 19 P CB 0.599 32.337 31.700 0.063 0.000 0.875 20 V N 3.223 123.193 119.914 0.093 0.000 2.487 20 V HA 0.318 4.438 4.120 0.000 0.000 0.298 20 V C -0.253 175.945 176.094 0.174 0.000 1.028 20 V CA -0.662 61.685 62.300 0.080 0.000 0.860 20 V CB 1.595 33.399 31.823 -0.031 0.000 0.991 20 V HN 0.328 nan 8.190 nan 0.000 0.427 21 L N 6.684 127.987 121.223 0.134 0.000 2.262 21 L HA 0.652 4.992 4.340 0.000 0.000 0.288 21 L C -0.461 176.495 176.870 0.143 0.000 1.035 21 L CA 0.161 55.087 54.840 0.142 0.000 0.820 21 L CB 1.387 43.509 42.059 0.104 0.000 1.204 21 L HN 0.484 nan 8.230 nan 0.000 0.424 22 V N 4.029 124.079 119.914 0.225 0.000 2.398 22 V HA 0.340 4.461 4.120 0.000 0.000 0.286 22 V C -0.507 175.690 176.094 0.171 0.000 1.026 22 V CA -0.686 61.714 62.300 0.168 0.000 0.868 22 V CB 1.522 33.480 31.823 0.225 0.000 0.982 22 V HN 0.714 nan 8.190 nan 0.000 0.443 23 D N 3.777 124.226 120.400 0.083 0.000 2.359 23 D HA 0.379 5.019 4.640 0.000 0.000 0.230 23 D C -0.838 175.555 176.300 0.155 0.000 1.118 23 D CA -0.181 53.909 54.000 0.151 0.000 0.844 23 D CB 0.524 41.385 40.800 0.102 0.000 1.059 23 D HN 0.279 nan 8.370 nan 0.000 0.493 24 F N 5.462 125.485 119.950 0.123 0.000 2.390 24 F HA 0.345 4.872 4.527 0.000 0.000 0.361 24 F C 0.138 175.984 175.800 0.078 0.000 1.124 24 F CA -0.700 57.338 58.000 0.063 0.000 1.149 24 F CB 0.398 39.400 39.000 0.005 0.000 1.160 24 F HN 0.317 nan 8.300 nan 0.000 0.501 25 W N 2.454 123.751 121.300 -0.004 0.000 2.850 25 W HA 0.928 5.588 4.660 0.000 0.000 0.349 25 W C -1.688 174.699 176.519 -0.219 0.000 1.133 25 W CA -1.826 55.449 57.345 -0.117 0.000 1.117 25 W CB 1.272 30.668 29.460 -0.107 0.000 1.442 25 W HN 0.590 nan 8.180 nan 0.000 0.575 26 A N -0.038 122.572 122.820 -0.350 0.000 2.556 26 A HA 0.660 4.980 4.320 0.000 0.000 0.294 26 A C 0.466 177.841 177.584 -0.348 0.000 1.091 26 A CA -0.134 51.456 52.037 -0.744 0.000 0.704 26 A CB 1.237 19.421 19.000 -1.361 0.000 1.300 26 A HN 1.252 nan 8.150 nan 0.000 0.406 27 A N 0.583 123.250 122.820 -0.255 0.000 1.972 27 A HA -0.066 4.254 4.320 0.000 0.000 0.219 27 A C 1.630 179.283 177.584 0.115 0.000 1.169 27 A CA 1.913 54.012 52.037 0.103 0.000 0.635 27 A CB -0.741 18.334 19.000 0.126 0.000 0.810 27 A HN 1.322 nan 8.150 nan 0.000 0.446 28 W N -1.366 119.997 121.300 0.104 0.000 2.905 28 W HA 0.187 4.847 4.660 0.000 0.000 0.251 28 W C 0.811 177.387 176.519 0.095 0.000 1.305 28 W CA -0.412 56.983 57.345 0.082 0.000 1.465 28 W CB -1.708 27.781 29.460 0.048 0.000 1.122 28 W HN 0.279 nan 8.180 nan 0.000 0.659 29 C N 3.882 123.087 119.300 -0.158 0.000 2.502 29 C HA 0.230 4.691 4.460 0.000 0.000 0.404 29 C C 2.184 177.235 174.990 0.102 0.000 1.409 29 C CA 1.439 60.406 59.018 -0.084 0.000 1.648 29 C CB 0.270 27.893 27.740 -0.195 0.000 2.571 29 C HN 0.538 nan 8.230 nan 0.000 0.601 30 G N 5.536 114.421 108.800 0.142 0.000 2.456 30 G HA2 0.018 3.978 3.960 0.000 0.000 0.213 30 G HA3 0.018 3.978 3.960 0.000 0.000 0.213 30 G C -0.247 174.695 174.900 0.069 0.000 1.215 30 G CA 0.859 46.025 45.100 0.110 0.000 0.805 30 G HN 0.784 nan 8.290 nan 0.000 0.537 31 P HA 0.067 nan 4.420 nan 0.000 0.237 31 P C 1.486 178.862 177.300 0.127 0.000 1.178 31 P CA 0.331 63.490 63.100 0.099 0.000 0.766 31 P CB -0.150 31.652 31.700 0.170 0.000 0.876 32 C N 0.474 119.821 119.300 0.079 0.000 2.413 32 C HA -0.080 4.381 4.460 0.000 0.000 0.276 32 C C 2.867 177.848 174.990 -0.016 0.000 1.236 32 C CA 0.784 59.824 59.018 0.037 0.000 1.735 32 C CB -1.401 26.364 27.740 0.042 0.000 2.031 32 C HN 0.318 nan 8.230 nan 0.000 0.474 33 R N 0.029 120.520 120.500 -0.015 0.000 2.096 33 R HA -0.075 4.265 4.340 0.000 0.000 0.235 33 R C 2.088 178.384 176.300 -0.006 0.000 1.127 33 R CA 1.166 57.242 56.100 -0.040 0.000 0.968 33 R CB -0.239 30.046 30.300 -0.024 0.000 0.861 33 R HN 0.458 nan 8.270 nan 0.000 0.440 34 M N -0.403 119.220 119.600 0.038 0.000 2.419 34 M HA -0.014 4.466 4.480 0.000 0.000 0.264 34 M C 1.912 178.311 176.300 0.165 0.000 1.082 34 M CA 1.217 56.565 55.300 0.080 0.000 1.119 34 M CB -0.354 32.274 32.600 0.046 0.000 1.398 34 M HN 0.183 nan 8.290 nan 0.000 0.453 35 M N -0.674 119.017 119.600 0.152 0.000 2.514 35 M HA 0.045 4.525 4.480 0.000 0.000 0.258 35 M C 2.019 178.313 176.300 -0.011 0.000 1.119 35 M CA 0.328 55.675 55.300 0.079 0.000 1.111 35 M CB -0.036 32.591 32.600 0.045 0.000 1.390 35 M HN 0.236 nan 8.290 nan 0.000 0.475 36 A N 1.621 124.420 122.820 -0.035 0.000 1.859 36 A HA -0.128 4.192 4.320 0.000 0.000 0.217 36 A C -0.551 177.007 177.584 -0.043 0.000 1.198 36 A CA 1.608 53.597 52.037 -0.080 0.000 0.629 36 A CB -2.061 16.866 19.000 -0.122 0.000 0.830 36 A HN 0.336 nan 8.150 nan 0.000 0.446 37 P HA -0.087 nan 4.420 nan 0.000 0.218 37 P C 1.572 178.884 177.300 0.019 0.000 1.148 37 P CA 1.171 64.272 63.100 0.001 0.000 0.822 37 P CB -0.100 31.607 31.700 0.011 0.000 0.784 38 V N -0.642 119.281 119.914 0.016 0.000 2.307 38 V HA -0.208 3.912 4.120 0.000 0.000 0.245 38 V C 2.397 178.512 176.094 0.035 0.000 1.045 38 V CA 1.610 63.919 62.300 0.015 0.000 1.024 38 V CB -1.108 30.690 31.823 -0.042 0.000 0.651 38 V HN 0.078 nan 8.190 nan 0.000 0.449 39 L N -0.489 120.735 121.223 0.002 0.000 2.093 39 L HA -0.161 4.180 4.340 0.000 0.000 0.208 39 L C 2.570 179.492 176.870 0.086 0.000 1.085 39 L CA 1.480 56.338 54.840 0.031 0.000 0.755 39 L CB -0.514 41.532 42.059 -0.022 0.000 0.904 39 L HN 0.400 nan 8.230 nan 0.000 0.435 40 E N -0.221 120.004 120.200 0.041 0.000 2.051 40 E HA -0.284 4.066 4.350 0.000 0.000 0.192 40 E C 2.007 178.646 176.600 0.065 0.000 0.991 40 E CA 1.380 57.802 56.400 0.036 0.000 0.799 40 E CB 0.011 29.714 29.700 0.005 0.000 0.748 40 E HN 0.316 nan 8.360 nan 0.000 0.449 41 E N 0.717 120.966 120.200 0.082 0.000 2.072 41 E HA -0.184 4.166 4.350 0.000 0.000 0.191 41 E C 1.688 178.378 176.600 0.151 0.000 0.985 41 E CA 0.910 57.365 56.400 0.090 0.000 0.801 41 E CB -0.379 29.373 29.700 0.087 0.000 0.750 41 E HN 0.215 nan 8.360 nan 0.000 0.452 42 F N 0.718 120.704 119.950 0.060 0.000 2.126 42 F HA -0.133 4.394 4.527 0.000 0.000 0.299 42 F C 2.067 177.978 175.800 0.186 0.000 1.096 42 F CA 1.730 59.796 58.000 0.110 0.000 1.255 42 F CB -0.637 38.334 39.000 -0.049 0.000 0.997 42 F HN 0.137 nan 8.300 nan 0.000 0.479 43 A N -0.277 122.645 122.820 0.170 0.000 1.902 43 A HA -0.243 4.077 4.320 0.000 0.000 0.217 43 A C 2.252 179.846 177.584 0.016 0.000 1.181 43 A CA 1.820 53.904 52.037 0.078 0.000 0.623 43 A CB -0.975 18.073 19.000 0.080 0.000 0.818 43 A HN 0.572 nan 8.150 nan 0.000 0.443 44 E N -0.109 120.100 120.200 0.015 0.000 2.047 44 E HA -0.067 4.284 4.350 0.000 0.000 0.191 44 E C 1.931 178.481 176.600 -0.084 0.000 0.987 44 E CA 0.908 57.293 56.400 -0.025 0.000 0.799 44 E CB -0.250 29.441 29.700 -0.016 0.000 0.752 44 E HN 0.490 nan 8.360 nan 0.000 0.449 45 A N -0.039 122.711 122.820 -0.117 0.000 2.209 45 A HA -0.089 4.232 4.320 0.000 0.000 0.212 45 A C 0.451 177.635 177.584 -0.667 0.000 1.158 45 A CA 0.953 52.791 52.037 -0.331 0.000 0.742 45 A CB -0.421 18.370 19.000 -0.348 0.000 0.790 45 A HN 0.356 nan 8.150 nan 0.000 0.472 46 H N -2.201 116.691 119.070 -0.297 0.000 2.665 46 H HA 0.493 5.049 4.556 0.000 0.000 0.248 46 H C 1.616 176.837 175.328 -0.177 0.000 1.175 46 H CA -0.010 55.860 56.048 -0.297 0.000 0.952 46 H CB 0.037 29.477 29.762 -0.537 0.000 1.883 46 H HN 0.327 nan 8.280 nan 0.000 0.623 47 A N 0.645 123.424 122.820 -0.067 0.000 1.940 47 A HA -0.262 4.058 4.320 0.000 0.000 0.221 47 A C 1.592 179.158 177.584 -0.029 0.000 1.190 47 A CA 2.342 54.355 52.037 -0.040 0.000 0.647 47 A CB -0.185 18.786 19.000 -0.048 0.000 0.821 47 A HN 0.355 nan 8.150 nan 0.000 0.457 48 D N -1.176 119.201 120.400 -0.039 0.000 2.347 48 D HA 0.022 4.662 4.640 0.000 0.000 0.213 48 D C 1.501 177.795 176.300 -0.010 0.000 0.985 48 D CA 0.848 54.832 54.000 -0.027 0.000 0.879 48 D CB 0.019 40.797 40.800 -0.036 0.000 0.919 48 D HN 0.576 nan 8.370 nan 0.000 0.526 49 K N -0.202 120.199 120.400 0.003 0.000 2.380 49 K HA 0.228 4.549 4.320 0.000 0.000 0.198 49 K C 0.038 176.657 176.600 0.033 0.000 1.070 49 K CA 0.011 56.312 56.287 0.023 0.000 1.040 49 K CB 2.382 34.909 32.500 0.045 0.000 0.903 49 K HN -0.136 nan 8.250 nan 0.000 0.549 50 V N 0.410 120.341 119.914 0.029 0.000 3.177 50 V HA 0.201 4.321 4.120 0.000 0.000 0.287 50 V C -1.844 174.271 176.094 0.034 0.000 1.465 50 V CA -0.616 61.710 62.300 0.043 0.000 1.020 50 V CB 2.456 34.324 31.823 0.076 0.000 1.152 50 V HN -0.005 nan 8.190 nan 0.000 0.448 51 T N 4.011 118.585 114.554 0.034 0.000 2.771 51 T HA 0.653 5.003 4.350 0.000 0.000 0.281 51 T C -0.656 174.069 174.700 0.041 0.000 0.982 51 T CA -0.275 61.837 62.100 0.020 0.000 0.978 51 T CB 1.392 70.255 68.868 -0.008 0.000 0.930 51 T HN 0.582 nan 8.240 nan 0.000 0.447 52 V N 2.719 122.661 119.914 0.046 0.000 2.435 52 V HA 0.862 4.982 4.120 0.000 0.000 0.290 52 V C 0.178 176.290 176.094 0.029 0.000 1.030 52 V CA -0.642 61.696 62.300 0.063 0.000 0.881 52 V CB 1.222 33.102 31.823 0.095 0.000 0.983 52 V HN 1.096 nan 8.190 nan 0.000 0.445 53 A N 4.845 127.681 122.820 0.026 0.000 2.527 53 A HA 0.973 5.293 4.320 0.000 0.000 0.293 53 A C -0.828 176.767 177.584 0.020 0.000 1.117 53 A CA -0.886 51.156 52.037 0.009 0.000 0.723 53 A CB 2.077 21.064 19.000 -0.022 0.000 1.313 53 A HN 0.884 nan 8.150 nan 0.000 0.411 54 K N 0.193 120.613 120.400 0.034 0.000 2.422 54 K HA 0.809 5.129 4.320 0.000 0.000 0.251 54 K C -1.911 174.754 176.600 0.109 0.000 0.933 54 K CA -0.597 55.749 56.287 0.099 0.000 0.798 54 K CB 2.150 34.716 32.500 0.110 0.000 1.238 54 K HN 0.650 nan 8.250 nan 0.000 0.428 55 L N 2.284 123.522 121.223 0.025 0.000 2.406 55 L HA 0.385 4.725 4.340 0.000 0.000 0.272 55 L C -1.347 175.327 176.870 -0.326 0.000 0.980 55 L CA -0.691 54.054 54.840 -0.158 0.000 0.831 55 L CB 1.865 43.642 42.059 -0.471 0.000 1.253 55 L HN 0.804 nan 8.230 nan 0.000 0.406 56 N N 3.587 122.028 118.700 -0.431 0.000 2.399 56 N HA 0.043 4.783 4.740 0.000 0.000 0.259 56 N C 1.052 176.235 175.510 -0.545 0.000 1.160 56 N CA 0.127 52.586 53.050 -0.986 0.000 0.946 56 N CB 1.451 39.467 38.487 -0.785 0.000 1.156 56 N HN 0.602 nan 8.380 nan 0.000 0.489 57 V N 0.834 120.462 119.914 -0.476 0.000 2.720 57 V HA -0.122 3.998 4.120 0.000 0.000 0.256 57 V C 1.142 177.144 176.094 -0.155 0.000 1.082 57 V CA 1.491 63.678 62.300 -0.189 0.000 1.101 57 V CB -0.299 31.486 31.823 -0.064 0.000 0.693 57 V HN 0.406 nan 8.190 nan 0.000 0.479 58 D N 1.059 121.312 120.400 -0.245 0.000 2.218 58 D HA -0.121 4.519 4.640 0.000 0.000 0.204 58 D C 1.936 178.183 176.300 -0.088 0.000 0.976 58 D CA 1.866 55.793 54.000 -0.122 0.000 0.853 58 D CB 0.018 40.727 40.800 -0.151 0.000 0.939 58 D HN 0.756 nan 8.370 nan 0.000 0.481 59 E N -0.613 119.511 120.200 -0.126 0.000 2.601 59 E HA 0.137 4.487 4.350 0.000 0.000 0.219 59 E C -0.087 176.477 176.600 -0.059 0.000 0.964 59 E CA -0.132 56.223 56.400 -0.075 0.000 1.050 59 E CB 0.706 30.361 29.700 -0.074 0.000 1.068 59 E HN 0.054 nan 8.360 nan 0.000 0.496 60 N N 2.014 120.670 118.700 -0.072 0.000 2.791 60 N HA 0.102 4.843 4.740 0.000 0.000 0.265 60 N C -2.175 173.320 175.510 -0.025 0.000 1.580 60 N CA -0.928 52.093 53.050 -0.049 0.000 0.809 60 N CB 1.474 39.917 38.487 -0.073 0.000 1.178 60 N HN 0.064 nan 8.380 nan 0.000 0.499 61 P HA -0.088 nan 4.420 nan 0.000 0.221 61 P C 0.737 178.038 177.300 0.002 0.000 1.150 61 P CA 1.099 64.201 63.100 0.002 0.000 0.800 61 P CB 0.719 32.420 31.700 0.001 0.000 0.787 62 E N -0.149 120.048 120.200 -0.004 0.000 2.047 62 E HA -0.087 4.263 4.350 0.000 0.000 0.191 62 E C 2.042 178.634 176.600 -0.014 0.000 0.987 62 E CA 1.507 57.901 56.400 -0.010 0.000 0.799 62 E CB -0.752 28.946 29.700 -0.005 0.000 0.752 62 E HN 0.233 nan 8.360 nan 0.000 0.449 63 T N 0.615 115.161 114.554 -0.012 0.000 2.812 63 T HA -0.095 4.255 4.350 0.000 0.000 0.264 63 T C 2.050 176.840 174.700 0.151 0.000 1.042 63 T CA 1.537 63.630 62.100 -0.012 0.000 1.140 63 T CB -0.355 68.363 68.868 -0.250 0.000 0.870 63 T HN 0.160 nan 8.240 nan 0.000 0.445 64 T N 1.564 116.206 114.554 0.148 0.000 2.720 64 T HA -0.129 4.221 4.350 0.000 0.000 0.268 64 T C 2.303 177.030 174.700 0.044 0.000 1.037 64 T CA 1.561 63.755 62.100 0.155 0.000 1.144 64 T CB -0.484 68.456 68.868 0.120 0.000 0.864 64 T HN 0.376 nan 8.240 nan 0.000 0.444 65 S N 0.701 116.408 115.700 0.012 0.000 2.368 65 S HA -0.170 4.301 4.470 0.000 0.000 0.224 65 S C 2.251 176.805 174.600 -0.076 0.000 1.029 65 S CA 1.691 59.875 58.200 -0.026 0.000 0.988 65 S CB -0.395 62.789 63.200 -0.027 0.000 0.838 65 S HN 0.633 nan 8.310 nan 0.000 0.462 66 Q N -0.876 118.848 119.800 -0.127 0.000 2.135 66 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 66 Q C 0.812 176.525 176.000 -0.477 0.000 0.981 66 Q CA 1.654 57.265 55.803 -0.319 0.000 0.856 66 Q CB -0.228 28.243 28.738 -0.445 0.000 0.902 66 Q HN 0.659 nan 8.270 nan 0.000 0.425 67 F N -0.246 119.680 119.950 -0.040 0.000 2.660 67 F HA 0.359 4.886 4.527 0.000 0.000 0.302 67 F C 1.212 176.935 175.800 -0.129 0.000 1.103 67 F CA 0.330 58.291 58.000 -0.065 0.000 1.340 67 F CB 0.632 39.588 39.000 -0.074 0.000 1.048 67 F HN 0.198 nan 8.300 nan 0.000 0.551 68 G N 1.620 110.406 108.800 -0.022 0.000 2.356 68 G HA2 -0.292 3.668 3.960 0.000 0.000 0.296 68 G HA3 -0.292 3.668 3.960 0.000 0.000 0.296 68 G C 0.318 175.183 174.900 -0.057 0.000 1.022 68 G CA -0.302 44.776 45.100 -0.037 0.000 0.961 68 G HN 0.150 nan 8.290 nan 0.000 0.510 69 I N -0.603 119.906 120.570 -0.102 0.000 2.752 69 I HA 0.156 4.326 4.170 0.000 0.000 0.287 69 I C 1.565 177.655 176.117 -0.046 0.000 1.188 69 I CA 0.720 61.935 61.300 -0.142 0.000 1.427 69 I CB 0.845 38.713 38.000 -0.219 0.000 1.365 69 I HN 0.312 nan 8.210 nan 0.000 0.585 70 M N 2.234 121.820 119.600 -0.023 0.000 2.049 70 M HA 0.080 4.561 4.480 0.000 0.000 0.223 70 M C 0.482 176.823 176.300 0.068 0.000 1.356 70 M CA 0.285 55.599 55.300 0.024 0.000 1.017 70 M CB 0.287 32.894 32.600 0.010 0.000 1.639 70 M HN 0.401 nan 8.290 nan 0.000 0.583 71 S N 1.658 117.387 115.700 0.048 0.000 2.578 71 S HA 0.618 5.088 4.470 0.000 0.000 0.283 71 S C -0.469 174.183 174.600 0.086 0.000 1.195 71 S CA -0.475 57.776 58.200 0.084 0.000 1.050 71 S CB 1.593 64.825 63.200 0.054 0.000 1.012 71 S HN 0.107 nan 8.310 nan 0.000 0.511 72 I N 4.241 124.884 120.570 0.121 0.000 2.447 72 I HA 0.388 4.558 4.170 0.000 0.000 0.287 72 I C -2.287 173.857 176.117 0.047 0.000 1.023 72 I CA -2.407 58.913 61.300 0.033 0.000 1.083 72 I CB 1.672 39.560 38.000 -0.186 0.000 1.245 72 I HN 0.405 nan 8.210 nan 0.000 0.434 73 P HA 0.377 nan 4.420 nan 0.000 0.279 73 P C -0.686 176.661 177.300 0.078 0.000 1.252 73 P CA -0.201 62.948 63.100 0.081 0.000 0.811 73 P CB 1.586 33.345 31.700 0.098 0.000 1.035 74 T N 1.952 116.575 114.554 0.114 0.000 2.841 74 T HA 0.478 4.829 4.350 0.000 0.000 0.285 74 T C -0.201 174.599 174.700 0.166 0.000 0.991 74 T CA -0.404 61.736 62.100 0.067 0.000 0.966 74 T CB 0.594 69.422 68.868 -0.065 0.000 0.962 74 T HN 0.211 nan 8.240 nan 0.000 0.438 75 L N 4.268 125.542 121.223 0.086 0.000 2.296 75 L HA 0.643 4.983 4.340 0.000 0.000 0.286 75 L C -0.611 176.293 176.870 0.056 0.000 1.023 75 L CA -0.781 54.121 54.840 0.102 0.000 0.812 75 L CB 1.257 43.317 42.059 0.002 0.000 1.223 75 L HN 0.502 nan 8.230 nan 0.000 0.421 76 I N 4.281 124.925 120.570 0.124 0.000 2.466 76 I HA 0.290 4.460 4.170 0.000 0.000 0.289 76 I C -0.856 175.238 176.117 -0.040 0.000 1.026 76 I CA -0.726 60.541 61.300 -0.056 0.000 1.078 76 I CB 2.443 40.334 38.000 -0.181 0.000 1.249 76 I HN 0.347 nan 8.210 nan 0.000 0.429 77 L N 7.138 128.278 121.223 -0.139 0.000 2.264 77 L HA 0.538 4.878 4.340 0.000 0.000 0.289 77 L C -1.291 175.478 176.870 -0.168 0.000 1.044 77 L CA 0.309 55.124 54.840 -0.042 0.000 0.807 77 L CB 0.462 42.503 42.059 -0.029 0.000 1.192 77 L HN 0.235 nan 8.230 nan 0.000 0.425 78 F N 4.631 124.581 119.950 -0.000 0.000 2.421 78 F HA 0.585 5.112 4.527 0.000 0.000 0.337 78 F C 0.253 176.053 175.800 0.000 0.000 1.105 78 F CA -0.450 57.548 58.000 -0.002 0.000 1.049 78 F CB 1.452 40.435 39.000 -0.029 0.000 1.139 78 F HN 0.353 nan 8.300 nan 0.000 0.479 79 K N 0.812 121.308 120.400 0.160 0.000 2.482 79 K HA 0.494 4.814 4.320 0.000 0.000 0.251 79 K C 0.250 176.914 176.600 0.106 0.000 0.936 79 K CA -0.400 55.948 56.287 0.102 0.000 0.791 79 K CB 1.876 34.410 32.500 0.056 0.000 1.213 79 K HN 0.797 nan 8.250 nan 0.000 0.428 80 G N 2.096 110.947 108.800 0.085 0.000 2.258 80 G HA2 -0.267 3.693 3.960 0.000 0.000 0.274 80 G HA3 -0.267 3.693 3.960 0.000 0.000 0.274 80 G C 0.737 175.699 174.900 0.104 0.000 1.021 80 G CA 0.867 46.012 45.100 0.075 0.000 0.798 80 G HN 1.282 nan 8.290 nan 0.000 0.507 81 G N -2.082 106.802 108.800 0.140 0.000 2.176 81 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 81 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 81 G C 0.035 175.139 174.900 0.340 0.000 0.979 81 G CA 1.032 46.240 45.100 0.180 0.000 0.641 81 G HN 0.999 nan 8.290 nan 0.000 0.530 82 E N 0.177 120.572 120.200 0.325 0.000 2.312 82 E HA 0.462 4.812 4.350 0.000 0.000 0.267 82 E C -2.833 173.823 176.600 0.093 0.000 0.894 82 E CA -1.959 54.626 56.400 0.307 0.000 0.773 82 E CB 2.340 32.143 29.700 0.172 0.000 1.241 82 E HN 0.005 nan 8.360 nan 0.000 0.432 83 P HA -0.006 nan 4.420 nan 0.000 0.271 83 P C 0.674 177.857 177.300 -0.195 0.000 1.220 83 P CA 0.162 62.974 63.100 -0.479 0.000 0.768 83 P CB 0.592 32.061 31.700 -0.384 0.000 0.848 84 V N 0.510 120.312 119.914 -0.186 0.000 3.612 84 V HA 0.397 4.517 4.120 0.000 0.000 0.268 84 V C 0.402 176.443 176.094 -0.089 0.000 1.365 84 V CA 0.529 62.776 62.300 -0.089 0.000 1.044 84 V CB -0.468 31.329 31.823 -0.044 0.000 0.820 84 V HN 0.397 nan 8.190 nan 0.000 0.444 85 K N 0.453 120.777 120.400 -0.128 0.000 2.572 85 K HA 0.491 4.811 4.320 0.000 0.000 0.263 85 K C -1.731 174.794 176.600 -0.126 0.000 0.932 85 K CA -0.407 55.819 56.287 -0.102 0.000 0.838 85 K CB 2.415 34.872 32.500 -0.073 0.000 1.366 85 K HN 0.326 nan 8.250 nan 0.000 0.425 86 Q N 4.526 124.266 119.800 -0.100 0.000 2.347 86 Q HA 0.541 4.881 4.340 0.000 0.000 0.271 86 Q C -1.750 174.208 176.000 -0.070 0.000 1.064 86 Q CA -0.811 54.935 55.803 -0.095 0.000 0.800 86 Q CB 1.564 30.241 28.738 -0.101 0.000 1.304 86 Q HN 0.581 nan 8.270 nan 0.000 0.438 87 L N 5.185 126.370 121.223 -0.062 0.000 2.386 87 L HA 0.654 4.994 4.340 0.000 0.000 0.271 87 L C -0.442 176.406 176.870 -0.037 0.000 0.993 87 L CA -1.005 53.801 54.840 -0.057 0.000 0.819 87 L CB 1.921 43.931 42.059 -0.081 0.000 1.294 87 L HN 0.677 nan 8.230 nan 0.000 0.414 88 I N -0.696 119.860 120.570 -0.024 0.000 2.740 88 I HA 0.997 5.167 4.170 0.000 0.000 0.303 88 I C 0.480 176.606 176.117 0.015 0.000 1.044 88 I CA -0.594 60.705 61.300 -0.001 0.000 1.064 88 I CB 1.918 39.920 38.000 0.004 0.000 1.249 88 I HN 0.694 nan 8.210 nan 0.000 0.433 89 G N 2.168 110.993 108.800 0.041 0.000 2.782 89 G HA2 -0.286 3.674 3.960 0.000 0.000 0.228 89 G HA3 -0.286 3.674 3.960 0.000 0.000 0.228 89 G C -0.856 174.093 174.900 0.083 0.000 1.372 89 G CA -0.091 45.056 45.100 0.077 0.000 0.862 89 G HN 1.175 nan 8.290 nan 0.000 0.547 90 Y N 1.492 121.795 120.300 0.004 0.000 2.702 90 Y HA 0.436 4.986 4.550 0.000 0.000 0.336 90 Y C 0.591 176.478 175.900 -0.022 0.000 1.235 90 Y CA 0.829 58.924 58.100 -0.007 0.000 1.492 90 Y CB 0.593 39.053 38.460 -0.001 0.000 1.308 90 Y HN 0.562 nan 8.280 nan 0.000 0.589 91 Q N 8.086 127.357 119.800 -0.882 0.000 2.269 91 Q HA 0.319 4.659 4.340 0.000 0.000 0.263 91 Q C -2.752 172.732 176.000 -0.860 0.000 0.983 91 Q CA -1.954 53.447 55.803 -0.671 0.000 0.777 91 Q CB 2.157 30.675 28.738 -0.367 0.000 1.273 91 Q HN 0.523 nan 8.270 nan 0.000 0.440 92 P HA 0.144 nan 4.420 nan 0.000 0.276 92 P C 0.510 177.686 177.300 -0.206 0.000 1.261 92 P CA -0.389 62.511 63.100 -0.333 0.000 0.800 92 P CB 1.673 33.344 31.700 -0.047 0.000 1.066 93 K N 0.911 121.251 120.400 -0.100 0.000 2.074 93 K HA -0.206 4.114 4.320 0.000 0.000 0.209 93 K C 1.833 178.421 176.600 -0.020 0.000 1.048 93 K CA 1.954 58.218 56.287 -0.037 0.000 0.926 93 K CB -0.178 32.353 32.500 0.052 0.000 0.713 93 K HN 0.466 nan 8.250 nan 0.000 0.444 94 E N 0.123 120.319 120.200 -0.007 0.000 2.204 94 E HA -0.229 4.121 4.350 0.000 0.000 0.195 94 E C 1.691 178.274 176.600 -0.028 0.000 0.990 94 E CA 0.973 57.378 56.400 0.008 0.000 0.821 94 E CB -0.139 29.572 29.700 0.017 0.000 0.750 94 E HN 0.391 nan 8.360 nan 0.000 0.477 95 Q N 0.669 120.421 119.800 -0.079 0.000 2.137 95 Q HA 0.114 4.454 4.340 0.000 0.000 0.198 95 Q C 2.593 178.500 176.000 -0.156 0.000 0.960 95 Q CA 0.596 56.337 55.803 -0.103 0.000 0.847 95 Q CB -0.178 28.485 28.738 -0.124 0.000 0.915 95 Q HN 0.382 nan 8.270 nan 0.000 0.448 96 L N 0.778 121.849 121.223 -0.255 0.000 2.046 96 L HA -0.185 4.155 4.340 0.000 0.000 0.208 96 L C 2.345 179.044 176.870 -0.286 0.000 1.077 96 L CA 1.033 55.601 54.840 -0.452 0.000 0.747 96 L CB -0.419 41.099 42.059 -0.903 0.000 0.896 96 L HN 0.165 nan 8.230 nan 0.000 0.432 97 E N 0.418 120.579 120.200 -0.065 0.000 2.023 97 E HA -0.245 4.105 4.350 0.000 0.000 0.196 97 E C 2.275 178.914 176.600 0.065 0.000 1.003 97 E CA 1.655 58.139 56.400 0.139 0.000 0.809 97 E CB -0.270 29.526 29.700 0.159 0.000 0.755 97 E HN 0.473 nan 8.360 nan 0.000 0.449 98 A N 1.411 124.240 122.820 0.015 0.000 1.873 98 A HA -0.186 4.134 4.320 0.000 0.000 0.215 98 A C 2.125 179.702 177.584 -0.010 0.000 1.186 98 A CA 1.288 53.329 52.037 0.007 0.000 0.616 98 A CB -0.349 18.649 19.000 -0.003 0.000 0.823 98 A HN 0.122 nan 8.150 nan 0.000 0.442 99 Q N -0.516 119.257 119.800 -0.045 0.000 2.167 99 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 99 Q C 1.773 177.746 176.000 -0.044 0.000 0.970 99 Q CA 1.050 56.821 55.803 -0.055 0.000 0.855 99 Q CB -0.178 28.505 28.738 -0.091 0.000 0.911 99 Q HN 0.717 nan 8.270 nan 0.000 0.438 100 L N -0.691 120.508 121.223 -0.039 0.000 2.640 100 L HA 0.224 4.564 4.340 0.000 0.000 0.230 100 L C 2.092 178.994 176.870 0.053 0.000 1.123 100 L CA 0.163 55.003 54.840 -0.000 0.000 0.900 100 L CB -0.283 41.772 42.059 -0.006 0.000 1.146 100 L HN -0.017 nan 8.230 nan 0.000 0.484 101 A N 1.900 124.754 122.820 0.058 0.000 1.869 101 A HA -0.299 4.021 4.320 0.000 0.000 0.218 101 A C 1.942 179.556 177.584 0.049 0.000 1.203 101 A CA 2.527 54.606 52.037 0.070 0.000 0.638 101 A CB -0.631 18.405 19.000 0.059 0.000 0.831 101 A HN 0.578 nan 8.150 nan 0.000 0.450 102 D N 0.141 120.560 120.400 0.031 0.000 2.183 102 D HA -0.102 4.538 4.640 0.000 0.000 0.203 102 D C 1.558 177.872 176.300 0.022 0.000 0.969 102 D CA 1.629 55.643 54.000 0.024 0.000 0.842 102 D CB -1.226 39.583 40.800 0.015 0.000 0.957 102 D HN 0.611 nan 8.370 nan 0.000 0.484 103 V N -2.009 117.917 119.914 0.020 0.000 3.510 103 V HA 0.179 4.299 4.120 0.000 0.000 0.270 103 V C 1.675 177.788 176.094 0.030 0.000 1.201 103 V CA 0.480 62.791 62.300 0.018 0.000 1.166 103 V CB -0.884 30.942 31.823 0.006 0.000 0.825 103 V HN 0.158 nan 8.190 nan 0.000 0.484 104 L N -0.635 120.613 121.223 0.043 0.000 2.906 104 L HA 0.397 4.737 4.340 0.000 0.000 0.255 104 L C 0.497 177.394 176.870 0.045 0.000 1.166 104 L CA -0.284 54.587 54.840 0.052 0.000 0.977 104 L CB 0.119 42.224 42.059 0.077 0.000 1.313 104 L HN 0.387 nan 8.230 nan 0.000 0.549 105 Q N 0.000 119.821 119.800 0.036 0.000 2.315 105 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 105 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 105 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481