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 2qou_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 1.371 121.941 120.570 0.001 0.000 2.464 3 I HA 0.511 4.681 4.170 0.000 0.000 0.277 3 I C -0.680 175.437 176.117 0.001 0.000 1.040 3 I CA -0.412 60.889 61.300 0.001 0.000 1.153 3 I CB 1.390 39.390 38.000 0.001 0.000 1.274 3 I HN 0.313 nan 8.210 nan 0.000 0.469 4 K N 2.860 123.260 120.400 0.001 0.000 2.740 4 K HA 0.084 4.404 4.320 0.000 0.000 0.279 4 K C 0.645 177.245 176.600 0.000 0.000 1.038 4 K CA 0.088 56.375 56.287 0.000 0.000 0.887 4 K CB 1.826 34.326 32.500 0.000 0.000 1.411 4 K HN 0.514 nan 8.250 nan 0.000 0.381 5 S N 1.246 116.946 115.700 -0.000 0.000 2.423 5 S HA -0.231 4.239 4.470 0.000 0.000 0.238 5 S C 1.693 176.293 174.600 -0.000 0.000 1.028 5 S CA 1.931 60.130 58.200 -0.000 0.000 1.000 5 S CB -0.280 62.919 63.200 -0.001 0.000 0.797 5 S HN 0.639 nan 8.310 nan 0.000 0.487 6 A N 2.158 124.978 122.820 -0.000 0.000 2.139 6 A HA -0.153 4.167 4.320 0.000 0.000 0.221 6 A C 2.112 179.697 177.584 0.000 0.000 1.159 6 A CA 1.768 53.805 52.037 0.000 0.000 0.662 6 A CB -0.867 18.133 19.000 0.001 0.000 0.796 6 A HN 0.630 nan 8.150 nan 0.000 0.463 7 K N 0.519 120.920 120.400 0.001 0.000 2.089 7 K HA -0.266 4.054 4.320 0.000 0.000 0.210 7 K C 2.081 178.681 176.600 0.001 0.000 1.048 7 K CA 2.121 58.408 56.287 0.001 0.000 0.926 7 K CB -0.305 32.196 32.500 0.001 0.000 0.714 7 K HN 0.589 nan 8.250 nan 0.000 0.448 8 K N 0.561 120.961 120.400 -0.000 0.000 2.020 8 K HA -0.242 4.079 4.320 0.000 0.000 0.212 8 K C 2.272 178.871 176.600 -0.001 0.000 1.050 8 K CA 1.783 58.069 56.287 -0.001 0.000 0.929 8 K CB -0.184 32.314 32.500 -0.002 0.000 0.714 8 K HN -0.034 nan 8.250 nan 0.000 0.443 9 R N 0.505 121.004 120.500 -0.001 0.000 2.103 9 R HA -0.134 4.206 4.340 0.000 0.000 0.242 9 R C 2.073 178.373 176.300 0.001 0.000 1.142 9 R CA 1.885 57.985 56.100 -0.001 0.000 0.960 9 R CB -0.815 29.485 30.300 -0.000 0.000 0.858 9 R HN 0.409 nan 8.270 nan 0.000 0.439 10 A N 0.001 122.822 122.820 0.002 0.000 1.933 10 A HA -0.119 4.202 4.320 0.000 0.000 0.218 10 A C 2.178 179.764 177.584 0.004 0.000 1.175 10 A CA 1.740 53.779 52.037 0.003 0.000 0.628 10 A CB -0.572 18.430 19.000 0.003 0.000 0.814 10 A HN 0.369 nan 8.150 nan 0.000 0.444 11 I N -1.291 119.281 120.570 0.003 0.000 2.286 11 I HA -0.235 3.935 4.170 0.000 0.000 0.245 11 I C 2.679 178.798 176.117 0.002 0.000 1.104 11 I CA 1.480 62.782 61.300 0.003 0.000 1.397 11 I CB -0.601 37.400 38.000 0.002 0.000 1.072 11 I HN 0.367 nan 8.210 nan 0.000 0.417 12 Q N 0.874 120.673 119.800 -0.001 0.000 2.045 12 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 12 Q C 2.454 178.453 176.000 -0.003 0.000 0.991 12 Q CA 2.762 58.562 55.803 -0.005 0.000 0.851 12 Q CB -0.161 28.573 28.738 -0.007 0.000 0.911 12 Q HN 0.503 nan 8.270 nan 0.000 0.418 13 S N -0.238 115.463 115.700 0.002 0.000 2.383 13 S HA -0.225 4.245 4.470 0.000 0.000 0.229 13 S C 1.866 176.474 174.600 0.013 0.000 1.030 13 S CA 1.399 59.603 58.200 0.007 0.000 1.002 13 S CB -0.340 62.864 63.200 0.008 0.000 0.829 13 S HN 0.378 nan 8.310 nan 0.000 0.467 14 E N 1.571 121.778 120.200 0.012 0.000 2.038 14 E HA -0.129 4.221 4.350 0.000 0.000 0.195 14 E C 2.110 178.724 176.600 0.023 0.000 1.000 14 E CA 1.152 57.562 56.400 0.016 0.000 0.803 14 E CB -0.356 29.352 29.700 0.013 0.000 0.750 14 E HN 0.378 nan 8.360 nan 0.000 0.448 15 K N 0.264 120.674 120.400 0.017 0.000 2.089 15 K HA -0.145 4.175 4.320 0.000 0.000 0.210 15 K C 2.010 178.634 176.600 0.040 0.000 1.048 15 K CA 1.274 57.573 56.287 0.021 0.000 0.926 15 K CB -0.583 31.918 32.500 0.003 0.000 0.714 15 K HN 0.183 nan 8.250 nan 0.000 0.448 16 A N 1.424 124.261 122.820 0.029 0.000 1.969 16 A HA -0.156 4.164 4.320 0.000 0.000 0.218 16 A C 2.215 179.856 177.584 0.095 0.000 1.169 16 A CA 1.095 53.165 52.037 0.054 0.000 0.635 16 A CB -0.359 18.656 19.000 0.025 0.000 0.810 16 A HN 0.147 nan 8.150 nan 0.000 0.445 17 R N 0.554 121.090 120.500 0.061 0.000 2.094 17 R HA -0.187 4.153 4.340 0.000 0.000 0.239 17 R C 1.922 178.258 176.300 0.059 0.000 1.137 17 R CA 2.283 58.415 56.100 0.053 0.000 0.943 17 R CB -0.473 29.848 30.300 0.035 0.000 0.850 17 R HN 0.624 nan 8.270 nan 0.000 0.433 18 K N -0.876 119.561 120.400 0.063 0.000 2.002 18 K HA -0.191 4.129 4.320 0.000 0.000 0.209 18 K C 2.270 178.912 176.600 0.070 0.000 1.048 18 K CA 1.506 57.827 56.287 0.056 0.000 0.930 18 K CB -0.618 31.914 32.500 0.054 0.000 0.714 18 K HN 0.399 nan 8.250 nan 0.000 0.438 19 H N 1.488 120.564 119.070 0.011 0.000 2.267 19 H HA -0.138 4.418 4.556 0.000 0.000 0.297 19 H C 1.753 177.089 175.328 0.014 0.000 1.080 19 H CA 2.028 58.083 56.048 0.011 0.000 1.278 19 H CB 0.002 29.769 29.762 0.008 0.000 1.365 19 H HN 0.117 nan 8.280 nan 0.000 0.489 20 N N 0.556 119.340 118.700 0.140 0.000 2.069 20 N HA -0.140 4.600 4.740 0.000 0.000 0.191 20 N C 2.153 177.659 175.510 -0.007 0.000 1.031 20 N CA 1.708 54.800 53.050 0.069 0.000 0.852 20 N CB -0.732 37.816 38.487 0.102 0.000 1.018 20 N HN 0.487 nan 8.380 nan 0.000 0.423 21 A N 0.550 123.374 122.820 0.007 0.000 1.881 21 A HA -0.291 4.029 4.320 0.000 0.000 0.219 21 A C 2.384 179.957 177.584 -0.018 0.000 1.215 21 A CA 3.075 55.113 52.037 0.001 0.000 0.648 21 A CB -1.454 17.551 19.000 0.009 0.000 0.832 21 A HN 0.517 nan 8.150 nan 0.000 0.455 22 S N -0.144 115.527 115.700 -0.048 0.000 2.370 22 S HA -0.263 4.207 4.470 0.000 0.000 0.226 22 S C 1.991 176.558 174.600 -0.054 0.000 1.033 22 S CA 1.435 59.603 58.200 -0.053 0.000 1.011 22 S CB -0.552 62.597 63.200 -0.085 0.000 0.852 22 S HN 0.576 nan 8.310 nan 0.000 0.457 23 R N 1.928 122.364 120.500 -0.106 0.000 2.082 23 R HA 0.054 4.394 4.340 0.000 0.000 0.234 23 R C 2.567 178.863 176.300 -0.006 0.000 1.136 23 R CA 1.605 57.660 56.100 -0.075 0.000 0.935 23 R CB -1.152 29.090 30.300 -0.097 0.000 0.842 23 R HN 0.523 nan 8.270 nan 0.000 0.430 24 R N 0.628 121.131 120.500 0.005 0.000 2.094 24 R HA -0.085 4.255 4.340 0.000 0.000 0.239 24 R C 2.554 178.882 176.300 0.046 0.000 1.137 24 R CA 2.037 58.156 56.100 0.032 0.000 0.943 24 R CB -0.368 29.950 30.300 0.030 0.000 0.850 24 R HN 0.211 nan 8.270 nan 0.000 0.433 25 S N 0.844 116.565 115.700 0.034 0.000 2.353 25 S HA -0.213 4.257 4.470 0.000 0.000 0.222 25 S C 1.845 176.491 174.600 0.076 0.000 1.035 25 S CA 1.466 59.692 58.200 0.042 0.000 1.025 25 S CB -0.282 62.932 63.200 0.025 0.000 0.902 25 S HN 0.303 nan 8.310 nan 0.000 0.440 26 M N 1.481 121.133 119.600 0.088 0.000 2.065 26 M HA -0.120 4.360 4.480 0.000 0.000 0.259 26 M C 2.171 178.628 176.300 0.262 0.000 1.069 26 M CA 1.803 57.210 55.300 0.179 0.000 1.110 26 M CB -0.894 31.786 32.600 0.133 0.000 1.328 26 M HN 0.432 nan 8.290 nan 0.000 0.405 27 M N -0.008 119.680 119.600 0.147 0.000 2.073 27 M HA -0.282 4.198 4.480 0.000 0.000 0.258 27 M C 2.126 178.537 176.300 0.185 0.000 1.070 27 M CA 1.876 57.258 55.300 0.137 0.000 1.103 27 M CB -0.385 32.267 32.600 0.085 0.000 1.321 27 M HN 0.274 nan 8.290 nan 0.000 0.405 28 R N -0.064 120.521 120.500 0.142 0.000 2.070 28 R HA -0.145 4.195 4.340 0.000 0.000 0.233 28 R C 2.281 178.647 176.300 0.111 0.000 1.137 28 R CA 2.282 58.450 56.100 0.114 0.000 0.945 28 R CB -1.411 28.934 30.300 0.075 0.000 0.845 28 R HN 0.646 nan 8.270 nan 0.000 0.430 29 T N -0.401 114.215 114.554 0.103 0.000 2.653 29 T HA -0.208 4.142 4.350 0.000 0.000 0.268 29 T C 1.878 176.587 174.700 0.015 0.000 1.035 29 T CA 1.554 63.673 62.100 0.031 0.000 1.154 29 T CB -0.653 68.196 68.868 -0.033 0.000 0.862 29 T HN 0.096 nan 8.240 nan 0.000 0.441 30 F N 1.424 121.394 119.950 0.033 0.000 2.171 30 F HA 0.189 4.716 4.527 0.000 0.000 0.300 30 F C 2.341 178.172 175.800 0.051 0.000 1.090 30 F CA 0.645 58.669 58.000 0.039 0.000 1.293 30 F CB -0.479 38.542 39.000 0.035 0.000 1.013 30 F HN 0.147 nan 8.300 nan 0.000 0.486 31 I N -0.198 120.507 120.570 0.225 0.000 2.315 31 I HA -0.293 3.877 4.170 0.000 0.000 0.248 31 I C 2.109 178.288 176.117 0.103 0.000 1.117 31 I CA 1.295 62.675 61.300 0.132 0.000 1.404 31 I CB -0.509 37.517 38.000 0.042 0.000 1.071 31 I HN 0.090 nan 8.210 nan 0.000 0.419 32 K N 1.253 121.713 120.400 0.100 0.000 2.057 32 K HA -0.173 4.147 4.320 0.000 0.000 0.207 32 K C 2.048 178.777 176.600 0.215 0.000 1.049 32 K CA 1.292 57.679 56.287 0.165 0.000 0.931 32 K CB -0.167 32.402 32.500 0.116 0.000 0.714 32 K HN 0.279 nan 8.250 nan 0.000 0.440 33 K N 0.708 121.165 120.400 0.096 0.000 2.113 33 K HA -0.157 4.163 4.320 0.000 0.000 0.208 33 K C 2.058 178.675 176.600 0.029 0.000 1.047 33 K CA 1.503 57.810 56.287 0.033 0.000 0.928 33 K CB -0.291 32.212 32.500 0.005 0.000 0.716 33 K HN -0.023 nan 8.250 nan 0.000 0.446 34 V N 1.063 121.027 119.914 0.084 0.000 2.295 34 V HA -0.300 3.820 4.120 0.000 0.000 0.246 34 V C 2.238 178.353 176.094 0.036 0.000 1.049 34 V CA 2.017 64.359 62.300 0.070 0.000 1.024 34 V CB -0.848 31.034 31.823 0.098 0.000 0.648 34 V HN 0.332 nan 8.190 nan 0.000 0.447 35 Y N 2.127 122.415 120.300 -0.020 0.000 2.128 35 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 35 Y C 2.368 178.255 175.900 -0.022 0.000 1.154 35 Y CA 1.696 59.778 58.100 -0.030 0.000 1.149 35 Y CB -0.966 37.473 38.460 -0.036 0.000 0.976 35 Y HN 0.097 nan 8.280 nan 0.000 0.505 36 A N 1.512 123.843 122.820 -0.814 0.000 1.883 36 A HA -0.135 4.185 4.320 0.000 0.000 0.217 36 A C 2.545 179.899 177.584 -0.383 0.000 1.186 36 A CA 2.491 54.046 52.037 -0.804 0.000 0.624 36 A CB -1.679 17.070 19.000 -0.417 0.000 0.822 36 A HN 0.790 nan 8.150 nan 0.000 0.444 37 A N -0.290 122.404 122.820 -0.209 0.000 1.883 37 A HA -0.101 4.219 4.320 0.000 0.000 0.217 37 A C 2.072 179.590 177.584 -0.109 0.000 1.186 37 A CA 1.787 53.754 52.037 -0.117 0.000 0.624 37 A CB -0.479 18.490 19.000 -0.051 0.000 0.822 37 A HN 0.421 nan 8.150 nan 0.000 0.444 38 I N -0.229 120.277 120.570 -0.108 0.000 2.233 38 I HA -0.143 4.027 4.170 0.000 0.000 0.243 38 I C 2.528 178.593 176.117 -0.087 0.000 1.093 38 I CA 1.519 62.775 61.300 -0.073 0.000 1.380 38 I CB -1.209 36.767 38.000 -0.040 0.000 1.067 38 I HN 0.513 nan 8.210 nan 0.000 0.413 39 E N 1.469 121.580 120.200 -0.148 0.000 2.110 39 E HA -0.193 4.158 4.350 0.000 0.000 0.193 39 E C 1.913 178.441 176.600 -0.119 0.000 0.988 39 E CA 1.655 57.979 56.400 -0.126 0.000 0.804 39 E CB 0.204 29.764 29.700 -0.233 0.000 0.745 39 E HN 0.390 nan 8.360 nan 0.000 0.458 40 A N 0.245 122.969 122.820 -0.160 0.000 2.218 40 A HA 0.333 4.653 4.320 0.000 0.000 0.209 40 A C 0.938 178.478 177.584 -0.074 0.000 1.168 40 A CA 0.932 52.903 52.037 -0.110 0.000 0.804 40 A CB -0.154 18.770 19.000 -0.126 0.000 0.834 40 A HN 0.344 nan 8.150 nan 0.000 0.482 41 G N -0.496 108.262 108.800 -0.071 0.000 3.396 41 G HA2 0.106 4.067 3.960 0.000 0.000 0.682 41 G HA3 0.106 4.067 3.960 0.000 0.000 0.682 41 G C -0.794 174.081 174.900 -0.042 0.000 0.924 41 G CA 0.092 45.164 45.100 -0.047 0.000 0.770 41 G HN 0.607 nan 8.290 nan 0.000 0.484 42 D N 2.575 122.955 120.400 -0.034 0.000 2.484 42 D HA 0.024 4.664 4.640 0.000 0.000 0.223 42 D C 1.634 177.926 176.300 -0.013 0.000 1.350 42 D CA -0.009 53.976 54.000 -0.024 0.000 0.940 42 D CB -0.040 40.742 40.800 -0.030 0.000 1.525 42 D HN 0.535 nan 8.370 nan 0.000 0.504 43 K N 0.749 121.144 120.400 -0.008 0.000 2.173 43 K HA -0.179 4.141 4.320 0.000 0.000 0.207 43 K C 1.351 177.959 176.600 0.012 0.000 1.046 43 K CA 1.363 57.651 56.287 0.001 0.000 0.929 43 K CB -0.489 32.012 32.500 0.002 0.000 0.720 43 K HN 0.227 nan 8.250 nan 0.000 0.453 44 A N 1.957 124.784 122.820 0.010 0.000 1.831 44 A HA 0.222 4.542 4.320 0.000 0.000 0.213 44 A C 2.641 180.241 177.584 0.027 0.000 1.223 44 A CA 1.832 53.880 52.037 0.019 0.000 0.604 44 A CB -1.117 17.890 19.000 0.012 0.000 0.878 44 A HN 0.412 nan 8.150 nan 0.000 0.450 45 A N 0.011 122.840 122.820 0.015 0.000 1.940 45 A HA -0.037 4.283 4.320 0.000 0.000 0.221 45 A C 2.452 180.059 177.584 0.038 0.000 1.190 45 A CA 2.834 54.882 52.037 0.018 0.000 0.647 45 A CB -1.268 17.728 19.000 -0.006 0.000 0.821 45 A HN 1.193 nan 8.150 nan 0.000 0.457 46 A N -1.439 121.399 122.820 0.029 0.000 1.827 46 A HA -0.237 4.083 4.320 0.000 0.000 0.215 46 A C 2.105 179.756 177.584 0.112 0.000 1.212 46 A CA 1.832 53.895 52.037 0.043 0.000 0.624 46 A CB -0.831 18.174 19.000 0.008 0.000 0.853 46 A HN 0.480 nan 8.150 nan 0.000 0.450 47 Q N -0.229 119.638 119.800 0.112 0.000 2.096 47 Q HA -0.285 4.056 4.340 0.000 0.000 0.208 47 Q C 2.114 178.221 176.000 0.178 0.000 0.993 47 Q CA 2.481 58.397 55.803 0.188 0.000 0.862 47 Q CB -0.492 28.321 28.738 0.125 0.000 0.915 47 Q HN 0.750 nan 8.270 nan 0.000 0.416 48 K N 0.667 121.131 120.400 0.106 0.000 2.001 48 K HA -0.159 4.161 4.320 0.000 0.000 0.214 48 K C 1.845 178.504 176.600 0.098 0.000 1.050 48 K CA 2.220 58.554 56.287 0.079 0.000 0.934 48 K CB -0.849 31.684 32.500 0.054 0.000 0.718 48 K HN 0.110 nan 8.250 nan 0.000 0.443 49 A N -0.092 122.799 122.820 0.119 0.000 2.015 49 A HA -0.015 4.305 4.320 0.000 0.000 0.219 49 A C 2.190 179.899 177.584 0.209 0.000 1.163 49 A CA 1.204 53.328 52.037 0.145 0.000 0.646 49 A CB -0.863 18.209 19.000 0.121 0.000 0.806 49 A HN 0.546 nan 8.150 nan 0.000 0.448 50 F N 2.345 122.322 119.950 0.046 0.000 1.997 50 F HA -0.346 4.182 4.527 0.000 0.000 0.296 50 F C 2.125 177.949 175.800 0.039 0.000 1.160 50 F CA 2.104 60.130 58.000 0.043 0.000 1.176 50 F CB -0.327 38.693 39.000 0.032 0.000 0.964 50 F HN 0.430 nan 8.300 nan 0.000 0.484 51 N N 0.513 119.018 118.700 -0.326 0.000 2.513 51 N HA -0.252 4.488 4.740 0.000 0.000 0.187 51 N C 1.464 176.859 175.510 -0.191 0.000 1.056 51 N CA 1.243 54.036 53.050 -0.429 0.000 0.907 51 N CB -0.883 37.445 38.487 -0.264 0.000 0.954 51 N HN 0.619 nan 8.380 nan 0.000 0.445 52 E N 1.042 121.208 120.200 -0.057 0.000 2.204 52 E HA -0.200 4.150 4.350 0.000 0.000 0.194 52 E C 1.352 177.928 176.600 -0.039 0.000 0.989 52 E CA 1.409 57.810 56.400 0.001 0.000 0.824 52 E CB -0.007 29.756 29.700 0.105 0.000 0.756 52 E HN 0.710 nan 8.360 nan 0.000 0.477 53 M N -1.226 118.360 119.600 -0.024 0.000 2.304 53 M HA 0.203 4.683 4.480 0.000 0.000 0.281 53 M C 2.012 178.268 176.300 -0.073 0.000 1.014 53 M CA 0.229 55.499 55.300 -0.050 0.000 1.054 53 M CB 0.221 32.883 32.600 0.104 0.000 1.551 53 M HN -0.137 nan 8.290 nan 0.000 0.548 54 Q N 2.494 122.201 119.800 -0.155 0.000 2.082 54 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 54 Q C -0.752 175.176 176.000 -0.120 0.000 1.002 54 Q CA 2.886 58.565 55.803 -0.206 0.000 0.868 54 Q CB -1.199 27.247 28.738 -0.486 0.000 0.931 54 Q HN 0.450 nan 8.270 nan 0.000 0.414 55 P HA -0.108 nan 4.420 nan 0.000 0.218 55 P C 1.381 178.621 177.300 -0.100 0.000 1.152 55 P CA 1.186 64.222 63.100 -0.107 0.000 0.826 55 P CB -0.179 31.452 31.700 -0.114 0.000 0.790 56 I N 0.641 121.132 120.570 -0.132 0.000 2.118 56 I HA -0.241 3.929 4.170 0.000 0.000 0.241 56 I C 2.720 178.795 176.117 -0.071 0.000 1.070 56 I CA 1.860 63.071 61.300 -0.149 0.000 1.327 56 I CB -1.309 36.537 38.000 -0.256 0.000 1.034 56 I HN -0.132 nan 8.210 nan 0.000 0.405 57 V N -1.063 118.838 119.914 -0.021 0.000 2.261 57 V HA -0.262 3.858 4.120 0.000 0.000 0.246 57 V C 2.103 178.202 176.094 0.008 0.000 1.047 57 V CA 1.997 64.315 62.300 0.030 0.000 1.015 57 V CB -0.995 30.889 31.823 0.101 0.000 0.642 57 V HN 0.331 nan 8.190 nan 0.000 0.446 58 D N 0.501 120.899 120.400 -0.003 0.000 2.137 58 D HA -0.260 4.380 4.640 0.000 0.000 0.189 58 D C 2.300 178.577 176.300 -0.039 0.000 0.998 58 D CA 2.594 56.586 54.000 -0.013 0.000 0.839 58 D CB -0.342 40.445 40.800 -0.023 0.000 0.962 58 D HN 0.521 nan 8.370 nan 0.000 0.446 59 R N 0.596 121.066 120.500 -0.050 0.000 2.103 59 R HA -0.203 4.137 4.340 0.000 0.000 0.234 59 R C 2.185 178.452 176.300 -0.056 0.000 1.132 59 R CA 1.672 57.737 56.100 -0.059 0.000 0.925 59 R CB -0.216 30.048 30.300 -0.060 0.000 0.842 59 R HN 0.103 nan 8.270 nan 0.000 0.430 60 Q N -0.148 119.628 119.800 -0.041 0.000 2.173 60 Q HA -0.184 4.157 4.340 0.000 0.000 0.208 60 Q C 1.944 177.931 176.000 -0.021 0.000 0.989 60 Q CA 2.075 57.863 55.803 -0.024 0.000 0.872 60 Q CB -0.357 28.374 28.738 -0.012 0.000 0.909 60 Q HN 0.562 nan 8.270 nan 0.000 0.420 61 A N 0.386 123.192 122.820 -0.024 0.000 1.878 61 A HA 0.141 4.461 4.320 0.000 0.000 0.213 61 A C 2.273 179.783 177.584 -0.124 0.000 1.192 61 A CA 1.276 53.304 52.037 -0.015 0.000 0.619 61 A CB -0.661 18.354 19.000 0.025 0.000 0.837 61 A HN 0.329 nan 8.150 nan 0.000 0.446 62 A N -0.957 121.750 122.820 -0.188 0.000 2.139 62 A HA -0.119 4.201 4.320 0.000 0.000 0.221 62 A C 1.326 178.687 177.584 -0.372 0.000 1.159 62 A CA 1.537 53.343 52.037 -0.385 0.000 0.662 62 A CB -0.189 18.690 19.000 -0.203 0.000 0.796 62 A HN 0.194 nan 8.150 nan 0.000 0.463 63 K N -0.113 120.171 120.400 -0.192 0.000 3.135 63 K HA 0.396 4.716 4.320 0.000 0.000 0.210 63 K C 0.598 177.166 176.600 -0.053 0.000 1.176 63 K CA 0.512 56.731 56.287 -0.112 0.000 1.064 63 K CB -0.459 32.006 32.500 -0.059 0.000 1.009 63 K HN 0.673 nan 8.250 nan 0.000 0.472 64 G N 0.677 109.448 108.800 -0.048 0.000 2.750 64 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 64 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 64 G C 0.263 175.187 174.900 0.040 0.000 1.367 64 G CA -0.221 44.898 45.100 0.031 0.000 0.871 64 G HN 0.456 nan 8.290 nan 0.000 0.560 65 L N -3.168 118.084 121.223 0.049 0.000 5.121 65 L HA -0.278 4.062 4.340 0.000 0.000 0.402 65 L C 1.204 178.101 176.870 0.045 0.000 0.826 65 L CA 3.858 58.725 54.840 0.045 0.000 2.021 65 L CB -1.490 40.595 42.059 0.043 0.000 1.272 65 L HN 1.508 nan 8.230 nan 0.000 0.617 66 I N -4.395 116.210 120.570 0.057 0.000 3.269 66 I HA 0.333 4.503 4.170 0.000 0.000 0.274 66 I C 1.378 177.564 176.117 0.116 0.000 1.013 66 I CA 0.436 61.769 61.300 0.054 0.000 1.966 66 I CB -0.531 37.488 38.000 0.032 0.000 1.717 66 I HN 0.341 nan 8.210 nan 0.000 0.421 67 H N 2.511 121.571 119.070 -0.016 0.000 1.452 67 H HA -0.228 4.328 4.556 0.000 0.000 0.090 67 H C 0.148 175.461 175.328 -0.025 0.000 2.811 67 H CA 1.201 57.239 56.048 -0.016 0.000 1.901 67 H CB -0.410 29.347 29.762 -0.009 0.000 2.257 67 H HN 0.309 nan 8.280 nan 0.000 0.961 68 K N -1.907 118.431 120.400 -0.104 0.000 1.903 68 K HA -0.201 4.119 4.320 0.000 0.000 0.489 68 K C 1.375 177.954 176.600 -0.034 0.000 1.748 68 K CA 1.379 57.566 56.287 -0.167 0.000 0.898 68 K CB -1.496 30.932 32.500 -0.120 0.000 1.381 68 K HN 0.824 nan 8.250 nan 0.000 0.745 69 N N 1.475 120.146 118.700 -0.048 0.000 2.494 69 N HA -0.072 4.668 4.740 0.000 0.000 0.182 69 N C 1.551 177.034 175.510 -0.045 0.000 1.076 69 N CA 1.044 54.078 53.050 -0.027 0.000 0.908 69 N CB -0.017 38.454 38.487 -0.027 0.000 0.967 69 N HN 0.440 nan 8.380 nan 0.000 0.449 70 K N 1.804 122.161 120.400 -0.071 0.000 1.981 70 K HA -0.236 4.084 4.320 0.000 0.000 0.228 70 K C 2.045 178.496 176.600 -0.248 0.000 1.050 70 K CA 2.246 58.440 56.287 -0.154 0.000 1.001 70 K CB -0.400 32.019 32.500 -0.135 0.000 0.738 70 K HN 0.056 nan 8.250 nan 0.000 0.447 71 A N 0.663 123.377 122.820 -0.177 0.000 1.927 71 A HA -0.253 4.067 4.320 0.000 0.000 0.220 71 A C 2.395 179.976 177.584 -0.006 0.000 1.185 71 A CA 2.743 54.713 52.037 -0.111 0.000 0.639 71 A CB -1.308 17.694 19.000 0.003 0.000 0.820 71 A HN 0.668 nan 8.150 nan 0.000 0.451 72 A N 0.651 123.477 122.820 0.010 0.000 1.892 72 A HA -0.240 4.080 4.320 0.000 0.000 0.218 72 A C 2.219 179.842 177.584 0.065 0.000 1.188 72 A CA 2.316 54.385 52.037 0.052 0.000 0.631 72 A CB -0.638 18.385 19.000 0.038 0.000 0.822 72 A HN 0.788 nan 8.150 nan 0.000 0.447 73 R N -1.053 119.461 120.500 0.022 0.000 2.091 73 R HA -0.191 4.149 4.340 0.000 0.000 0.238 73 R C 1.977 178.357 176.300 0.132 0.000 1.136 73 R CA 1.903 58.032 56.100 0.048 0.000 0.959 73 R CB -1.080 29.230 30.300 0.016 0.000 0.856 73 R HN 0.730 nan 8.270 nan 0.000 0.437 74 H N 0.846 119.946 119.070 0.050 0.000 2.251 74 H HA -0.135 4.421 4.556 0.000 0.000 0.294 74 H C 2.046 177.409 175.328 0.059 0.000 1.078 74 H CA 1.995 58.076 56.048 0.055 0.000 1.246 74 H CB 0.014 29.823 29.762 0.078 0.000 1.358 74 H HN 0.269 nan 8.280 nan 0.000 0.488 75 K N 0.680 121.247 120.400 0.279 0.000 2.015 75 K HA -0.236 4.084 4.320 0.000 0.000 0.216 75 K C 2.486 179.133 176.600 0.078 0.000 1.052 75 K CA 1.244 57.711 56.287 0.300 0.000 0.937 75 K CB -0.342 32.386 32.500 0.380 0.000 0.719 75 K HN 0.249 nan 8.250 nan 0.000 0.446 76 A N 2.672 125.547 122.820 0.093 0.000 1.859 76 A HA -0.363 3.957 4.320 0.000 0.000 0.218 76 A C 2.001 179.567 177.584 -0.030 0.000 1.242 76 A CA 2.748 54.806 52.037 0.035 0.000 0.661 76 A CB -1.411 17.616 19.000 0.045 0.000 0.842 76 A HN 0.628 nan 8.150 nan 0.000 0.455 77 N N 0.530 119.224 118.700 -0.010 0.000 2.137 77 N HA -0.159 4.581 4.740 0.000 0.000 0.190 77 N C 1.421 176.872 175.510 -0.097 0.000 1.017 77 N CA 2.017 55.047 53.050 -0.033 0.000 0.859 77 N CB -0.873 37.616 38.487 0.003 0.000 1.002 77 N HN 0.541 nan 8.380 nan 0.000 0.428 78 L N 0.005 121.132 121.223 -0.159 0.000 1.978 78 L HA -0.249 4.091 4.340 0.000 0.000 0.218 78 L C 2.358 179.007 176.870 -0.368 0.000 1.075 78 L CA 2.174 56.838 54.840 -0.294 0.000 0.767 78 L CB -1.340 40.422 42.059 -0.495 0.000 0.890 78 L HN 0.364 nan 8.230 nan 0.000 0.434 79 T N -0.103 114.171 114.554 -0.467 0.000 2.607 79 T HA -0.283 4.067 4.350 0.000 0.000 0.267 79 T C 1.963 176.569 174.700 -0.156 0.000 1.049 79 T CA 1.477 63.383 62.100 -0.325 0.000 1.162 79 T CB -0.612 68.141 68.868 -0.192 0.000 0.863 79 T HN 0.470 nan 8.240 nan 0.000 0.424 80 A N 1.288 124.042 122.820 -0.109 0.000 2.032 80 A HA -0.190 4.131 4.320 0.000 0.000 0.221 80 A C 2.418 179.965 177.584 -0.060 0.000 1.165 80 A CA 1.373 53.373 52.037 -0.062 0.000 0.645 80 A CB -0.544 18.430 19.000 -0.042 0.000 0.807 80 A HN 0.377 nan 8.150 nan 0.000 0.453 81 Q N -0.662 119.090 119.800 -0.081 0.000 2.137 81 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 81 Q C 2.082 178.045 176.000 -0.061 0.000 0.960 81 Q CA 1.589 57.355 55.803 -0.062 0.000 0.847 81 Q CB -0.392 28.309 28.738 -0.062 0.000 0.915 81 Q HN 0.942 nan 8.270 nan 0.000 0.448 82 I N -1.974 118.543 120.570 -0.089 0.000 3.251 82 I HA 0.007 4.177 4.170 0.000 0.000 0.277 82 I C 1.326 177.418 176.117 -0.042 0.000 1.268 82 I CA 0.944 62.205 61.300 -0.065 0.000 1.449 82 I CB -0.101 37.850 38.000 -0.082 0.000 1.083 82 I HN -0.110 nan 8.210 nan 0.000 0.464 83 N N 1.299 119.973 118.700 -0.043 0.000 2.387 83 N HA 0.032 4.772 4.740 0.000 0.000 0.176 83 N C 0.775 176.273 175.510 -0.019 0.000 1.022 83 N CA 0.551 53.586 53.050 -0.025 0.000 0.883 83 N CB 0.014 38.487 38.487 -0.023 0.000 1.019 83 N HN 0.259 nan 8.380 nan 0.000 0.435 84 K N 1.930 122.317 120.400 -0.023 0.000 3.225 84 K HA 0.090 4.410 4.320 0.000 0.000 0.282 84 K C 1.113 177.705 176.600 -0.014 0.000 1.060 84 K CA 0.062 56.339 56.287 -0.016 0.000 1.186 84 K CB -0.352 32.139 32.500 -0.016 0.000 1.214 84 K HN 0.414 nan 8.250 nan 0.000 0.428 85 L N -5.712 115.503 121.223 -0.014 0.000 1.326 85 L HA 0.364 4.704 4.340 0.000 0.000 0.115 85 L C -0.211 176.652 176.870 -0.011 0.000 1.379 85 L CA -0.128 54.705 54.840 -0.013 0.000 1.199 85 L CB 0.136 42.185 42.059 -0.016 0.000 2.485 85 L HN -0.076 nan 8.230 nan 0.000 0.472 86 A N 0.000 122.813 122.820 -0.012 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 86 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486