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 1vq5_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.634 174.600 0.056 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 2 W N 2.475 123.778 121.300 0.004 0.000 2.251 2 W HA 0.586 5.246 4.660 0.000 0.000 0.329 2 W C -0.781 175.740 176.519 0.004 0.000 1.234 2 W CA -0.404 56.946 57.345 0.007 0.000 1.228 2 W CB -0.152 29.313 29.460 0.008 0.000 1.135 2 W HN 0.526 nan 8.180 nan 0.000 0.576 3 D N 1.382 121.917 120.400 0.225 0.000 2.253 3 D HA 0.173 4.813 4.640 0.000 0.000 0.249 3 D C 1.163 177.615 176.300 0.253 0.000 1.049 3 D CA -0.536 53.520 54.000 0.094 0.000 0.929 3 D CB 2.885 43.734 40.800 0.082 0.000 1.176 3 D HN 0.107 nan 8.370 nan 0.000 0.437 4 V N 1.151 121.132 119.914 0.112 0.000 2.302 4 V HA -0.066 4.054 4.120 0.000 0.000 0.243 4 V C 1.227 177.408 176.094 0.145 0.000 1.036 4 V CA 0.951 63.368 62.300 0.194 0.000 1.020 4 V CB -0.117 31.742 31.823 0.059 0.000 0.657 4 V HN 0.454 nan 8.190 nan 0.000 0.453 5 I N 0.245 120.854 120.570 0.066 0.000 2.396 5 I HA 0.176 4.346 4.170 0.000 0.000 0.292 5 I C 1.073 177.255 176.117 0.107 0.000 0.999 5 I CA 0.099 61.428 61.300 0.049 0.000 1.310 5 I CB 1.333 39.317 38.000 -0.027 0.000 1.404 5 I HN 0.094 nan 8.210 nan 0.000 0.496 6 K N 3.568 124.033 120.400 0.109 0.000 2.190 6 K HA 0.154 4.474 4.320 0.000 0.000 0.202 6 K C -0.506 176.256 176.600 0.271 0.000 1.045 6 K CA 0.402 56.784 56.287 0.159 0.000 0.976 6 K CB 0.389 32.962 32.500 0.121 0.000 0.849 6 K HN 0.836 nan 8.250 nan 0.000 0.468 7 H N -3.309 115.889 119.070 0.213 0.000 2.905 7 H HA 0.207 4.763 4.556 0.000 0.000 0.260 7 H C -3.300 172.194 175.328 0.277 0.000 1.403 7 H CA -1.681 54.504 56.048 0.227 0.000 1.290 7 H CB 0.150 29.992 29.762 0.133 0.000 1.840 7 H HN -0.250 nan 8.280 nan 0.000 0.466 8 P HA 0.059 nan 4.420 nan 0.000 0.271 8 P C -0.554 176.807 177.300 0.103 0.000 1.220 8 P CA 0.081 63.221 63.100 0.067 0.000 0.768 8 P CB 0.241 31.965 31.700 0.040 0.000 0.848 9 H N 4.368 123.357 119.070 -0.135 0.000 2.882 9 H HA 0.187 4.743 4.556 0.000 0.000 0.258 9 H C -0.675 174.608 175.328 -0.076 0.000 1.579 9 H CA -0.360 55.653 56.048 -0.058 0.000 1.340 9 H CB -0.010 29.694 29.762 -0.096 0.000 1.645 9 H HN 0.109 nan 8.280 nan 0.000 0.541 10 V N 6.260 126.099 119.914 -0.126 0.000 2.389 10 V HA 0.391 4.511 4.120 0.000 0.000 0.264 10 V C -0.278 175.728 176.094 -0.146 0.000 1.049 10 V CA 0.413 62.649 62.300 -0.107 0.000 0.932 10 V CB 0.533 32.312 31.823 -0.072 0.000 1.011 10 V HN 0.896 nan 8.190 nan 0.000 0.475 11 T N 1.672 116.176 114.554 -0.083 0.000 2.787 11 T HA 0.521 4.871 4.350 0.000 0.000 0.297 11 T C 0.576 175.256 174.700 -0.032 0.000 1.221 11 T CA -0.104 61.959 62.100 -0.061 0.000 1.006 11 T CB 1.593 70.447 68.868 -0.023 0.000 1.328 11 T HN 0.459 nan 8.240 nan 0.000 0.509 12 E N 0.973 121.158 120.200 -0.026 0.000 2.033 12 E HA -0.125 4.225 4.350 0.000 0.000 0.199 12 E C 1.934 178.515 176.600 -0.032 0.000 1.011 12 E CA 1.631 58.012 56.400 -0.032 0.000 0.815 12 E CB -0.222 29.467 29.700 -0.019 0.000 0.755 12 E HN 0.738 nan 8.360 nan 0.000 0.451 13 K N 0.483 120.881 120.400 -0.003 0.000 2.152 13 K HA -0.135 4.185 4.320 0.000 0.000 0.206 13 K C 2.084 178.674 176.600 -0.016 0.000 1.048 13 K CA 1.224 57.511 56.287 -0.001 0.000 0.933 13 K CB -0.177 32.335 32.500 0.020 0.000 0.721 13 K HN 0.186 nan 8.250 nan 0.000 0.447 14 A N 0.824 123.644 122.820 0.001 0.000 1.930 14 A HA -0.145 4.175 4.320 0.000 0.000 0.217 14 A C 2.034 179.571 177.584 -0.079 0.000 1.175 14 A CA 1.368 53.394 52.037 -0.017 0.000 0.627 14 A CB -0.328 18.693 19.000 0.035 0.000 0.815 14 A HN 0.264 nan 8.150 nan 0.000 0.443 15 M N 0.205 119.747 119.600 -0.096 0.000 2.175 15 M HA -0.074 4.406 4.480 0.000 0.000 0.264 15 M C 1.656 177.813 176.300 -0.238 0.000 1.063 15 M CA 0.961 56.171 55.300 -0.150 0.000 1.119 15 M CB -1.710 30.805 32.600 -0.142 0.000 1.377 15 M HN 0.394 nan 8.290 nan 0.000 0.415 16 N N 1.080 119.644 118.700 -0.227 0.000 2.104 16 N HA -0.160 4.580 4.740 0.000 0.000 0.190 16 N C 1.137 176.531 175.510 -0.194 0.000 1.024 16 N CA 1.442 54.300 53.050 -0.320 0.000 0.853 16 N CB -0.297 38.136 38.487 -0.090 0.000 1.008 16 N HN 0.342 nan 8.380 nan 0.000 0.424 17 D N 0.186 120.535 120.400 -0.085 0.000 2.224 17 D HA -0.039 4.601 4.640 0.000 0.000 0.205 17 D C 1.900 178.172 176.300 -0.048 0.000 0.965 17 D CA 0.384 54.368 54.000 -0.027 0.000 0.852 17 D CB 0.012 40.794 40.800 -0.030 0.000 0.947 17 D HN 0.267 nan 8.370 nan 0.000 0.494 18 M N 0.001 119.538 119.600 -0.106 0.000 2.248 18 M HA -0.087 4.393 4.480 0.000 0.000 0.265 18 M C 0.677 176.921 176.300 -0.094 0.000 1.079 18 M CA 1.263 56.504 55.300 -0.097 0.000 1.150 18 M CB 0.364 32.894 32.600 -0.117 0.000 1.366 18 M HN -0.187 nan 8.290 nan 0.000 0.433 19 D N -0.241 120.037 120.400 -0.203 0.000 2.162 19 D HA -0.048 4.592 4.640 0.000 0.000 0.203 19 D C 1.696 178.027 176.300 0.051 0.000 0.967 19 D CA 1.377 55.260 54.000 -0.195 0.000 0.840 19 D CB -0.134 40.380 40.800 -0.478 0.000 0.972 19 D HN 0.459 nan 8.370 nan 0.000 0.482 20 F N 0.180 120.124 119.950 -0.010 0.000 2.582 20 F HA 0.167 4.694 4.527 0.000 0.000 0.290 20 F C 1.917 177.713 175.800 -0.008 0.000 1.115 20 F CA 0.072 58.068 58.000 -0.008 0.000 1.445 20 F CB 0.524 39.520 39.000 -0.007 0.000 1.126 20 F HN -0.214 nan 8.300 nan 0.000 0.574 21 Q N -0.392 119.507 119.800 0.165 0.000 2.164 21 Q HA 0.093 4.433 4.340 0.000 0.000 0.226 21 Q C -0.321 175.709 176.000 0.050 0.000 0.813 21 Q CA -0.148 55.710 55.803 0.092 0.000 0.978 21 Q CB 0.619 29.402 28.738 0.075 0.000 1.149 21 Q HN 0.149 nan 8.270 nan 0.000 0.489 22 N N 1.786 120.510 118.700 0.039 0.000 2.758 22 N HA -0.159 4.581 4.740 0.000 0.000 0.248 22 N C -1.479 174.034 175.510 0.005 0.000 1.076 22 N CA 0.862 53.923 53.050 0.018 0.000 0.696 22 N CB -0.579 37.924 38.487 0.026 0.000 0.979 22 N HN 0.188 nan 8.380 nan 0.000 0.550 23 K N 0.227 120.621 120.400 -0.010 0.000 2.207 23 K HA 0.557 4.877 4.320 0.000 0.000 0.255 23 K C -0.294 176.265 176.600 -0.069 0.000 0.941 23 K CA -0.682 55.592 56.287 -0.022 0.000 0.825 23 K CB 1.520 34.010 32.500 -0.017 0.000 1.119 23 K HN 0.065 nan 8.250 nan 0.000 0.430 24 L N 2.744 123.920 121.223 -0.079 0.000 2.322 24 L HA 0.366 4.706 4.340 0.000 0.000 0.281 24 L C -0.373 176.296 176.870 -0.334 0.000 1.014 24 L CA -0.742 53.953 54.840 -0.241 0.000 0.815 24 L CB 1.795 43.730 42.059 -0.206 0.000 1.247 24 L HN 0.472 nan 8.230 nan 0.000 0.421 25 Q N 2.706 122.216 119.800 -0.483 0.000 2.293 25 Q HA 0.586 4.926 4.340 0.000 0.000 0.261 25 Q C -1.528 174.110 176.000 -0.603 0.000 0.960 25 Q CA -0.375 55.212 55.803 -0.359 0.000 0.882 25 Q CB 2.052 30.685 28.738 -0.175 0.000 1.275 25 Q HN 0.346 nan 8.270 nan 0.000 0.445 26 F N 0.281 120.208 119.950 -0.039 0.000 2.577 26 F HA 0.641 5.168 4.527 0.000 0.000 0.318 26 F C -0.121 175.626 175.800 -0.087 0.000 1.065 26 F CA -1.157 56.815 58.000 -0.046 0.000 0.929 26 F CB 1.552 40.525 39.000 -0.045 0.000 1.237 26 F HN 0.466 nan 8.300 nan 0.000 0.468 27 A N 2.112 124.938 122.820 0.010 0.000 2.252 27 A HA 0.725 5.045 4.320 0.000 0.000 0.309 27 A C -0.515 177.049 177.584 -0.033 0.000 1.285 27 A CA -0.485 51.485 52.037 -0.111 0.000 0.900 27 A CB 0.145 18.866 19.000 -0.465 0.000 1.157 27 A HN 0.793 nan 8.150 nan 0.000 0.536 28 V N -0.003 119.921 119.914 0.017 0.000 3.204 28 V HA 0.576 4.696 4.120 0.000 0.000 0.316 28 V C -0.083 176.031 176.094 0.033 0.000 1.160 28 V CA -1.102 61.226 62.300 0.047 0.000 1.044 28 V CB 1.562 33.422 31.823 0.061 0.000 1.136 28 V HN 0.745 nan 8.190 nan 0.000 0.455 29 D N 1.597 122.034 120.400 0.063 0.000 2.312 29 D HA 0.057 4.697 4.640 0.000 0.000 0.252 29 D C 0.775 176.997 176.300 -0.131 0.000 1.150 29 D CA 0.250 54.224 54.000 -0.043 0.000 0.870 29 D CB 1.519 42.302 40.800 -0.028 0.000 1.153 29 D HN 0.855 nan 8.370 nan 0.000 0.457 30 D N 3.727 124.030 120.400 -0.162 0.000 2.354 30 D HA -0.204 4.436 4.640 0.000 0.000 0.216 30 D C 0.960 177.142 176.300 -0.197 0.000 0.970 30 D CA 0.583 54.498 54.000 -0.143 0.000 0.905 30 D CB -0.024 40.706 40.800 -0.117 0.000 0.903 30 D HN 0.447 nan 8.370 nan 0.000 0.508 31 R N 0.350 120.614 120.500 -0.393 0.000 2.313 31 R HA 0.279 4.619 4.340 0.000 0.000 0.199 31 R C 0.774 176.987 176.300 -0.145 0.000 0.958 31 R CA 0.199 56.057 56.100 -0.403 0.000 1.047 31 R CB 0.307 30.097 30.300 -0.850 0.000 0.955 31 R HN 0.094 nan 8.270 nan 0.000 0.481 32 A N 1.801 124.597 122.820 -0.040 0.000 2.328 32 A HA 0.327 4.647 4.320 0.000 0.000 0.284 32 A C 0.440 178.085 177.584 0.101 0.000 1.160 32 A CA -0.507 51.648 52.037 0.197 0.000 0.818 32 A CB 0.634 19.799 19.000 0.274 0.000 1.087 32 A HN 0.262 nan 8.150 nan 0.000 0.504 33 S N 2.382 118.149 115.700 0.110 0.000 2.645 33 S HA 0.280 4.750 4.470 0.000 0.000 0.266 33 S C 0.875 175.505 174.600 0.049 0.000 1.258 33 S CA -0.303 57.935 58.200 0.062 0.000 0.990 33 S CB 0.868 64.103 63.200 0.058 0.000 0.967 33 S HN 0.658 nan 8.310 nan 0.000 0.556 34 K N 0.960 121.379 120.400 0.031 0.000 2.074 34 K HA -0.094 4.226 4.320 0.000 0.000 0.209 34 K C 2.244 178.856 176.600 0.020 0.000 1.048 34 K CA 1.569 57.870 56.287 0.023 0.000 0.926 34 K CB -0.990 31.520 32.500 0.017 0.000 0.713 34 K HN 0.821 nan 8.250 nan 0.000 0.444 35 G N 1.444 110.256 108.800 0.021 0.000 2.421 35 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 35 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 35 G C 1.131 176.037 174.900 0.011 0.000 1.171 35 G CA 0.730 45.838 45.100 0.014 0.000 0.775 35 G HN 0.350 nan 8.290 nan 0.000 0.543 36 E N 0.084 120.298 120.200 0.024 0.000 2.153 36 E HA -0.083 4.267 4.350 0.000 0.000 0.194 36 E C 2.654 179.258 176.600 0.008 0.000 0.988 36 E CA 0.902 57.313 56.400 0.019 0.000 0.811 36 E CB -0.092 29.644 29.700 0.059 0.000 0.746 36 E HN 0.354 nan 8.360 nan 0.000 0.466 37 V N 1.424 121.347 119.914 0.015 0.000 2.379 37 V HA -0.222 3.898 4.120 0.000 0.000 0.245 37 V C 2.368 178.438 176.094 -0.041 0.000 1.044 37 V CA 1.633 63.926 62.300 -0.013 0.000 1.036 37 V CB -0.738 31.088 31.823 0.006 0.000 0.664 37 V HN 0.300 nan 8.190 nan 0.000 0.453 38 A N 0.421 123.231 122.820 -0.017 0.000 1.851 38 A HA -0.283 4.037 4.320 0.000 0.000 0.216 38 A C 2.013 179.583 177.584 -0.024 0.000 1.195 38 A CA 2.259 54.286 52.037 -0.017 0.000 0.622 38 A CB -0.787 18.211 19.000 -0.003 0.000 0.831 38 A HN 0.538 nan 8.150 nan 0.000 0.444 39 D N 0.027 120.415 120.400 -0.020 0.000 2.088 39 D HA -0.135 4.505 4.640 0.000 0.000 0.191 39 D C 2.336 178.620 176.300 -0.027 0.000 0.992 39 D CA 1.837 55.825 54.000 -0.020 0.000 0.831 39 D CB -0.901 39.885 40.800 -0.023 0.000 0.973 39 D HN 0.409 nan 8.370 nan 0.000 0.447 40 A N 0.976 123.771 122.820 -0.041 0.000 1.896 40 A HA -0.261 4.059 4.320 0.000 0.000 0.220 40 A C 2.636 180.200 177.584 -0.034 0.000 1.206 40 A CA 2.558 54.566 52.037 -0.049 0.000 0.647 40 A CB -1.137 17.824 19.000 -0.065 0.000 0.828 40 A HN 0.179 nan 8.150 nan 0.000 0.455 41 V N -0.021 119.840 119.914 -0.088 0.000 2.380 41 V HA -0.317 3.803 4.120 0.000 0.000 0.251 41 V C 2.427 178.571 176.094 0.084 0.000 1.063 41 V CA 2.467 64.709 62.300 -0.097 0.000 1.055 41 V CB -0.938 30.738 31.823 -0.246 0.000 0.657 41 V HN 0.668 nan 8.190 nan 0.000 0.455 42 E N -0.017 120.205 120.200 0.036 0.000 2.028 42 E HA -0.217 4.133 4.350 0.000 0.000 0.190 42 E C 2.192 178.830 176.600 0.063 0.000 0.984 42 E CA 1.305 57.740 56.400 0.057 0.000 0.800 42 E CB -0.204 29.510 29.700 0.024 0.000 0.758 42 E HN 0.678 nan 8.360 nan 0.000 0.448 43 E N 0.446 120.662 120.200 0.026 0.000 2.333 43 E HA -0.165 4.185 4.350 0.000 0.000 0.198 43 E C 1.923 178.511 176.600 -0.020 0.000 1.007 43 E CA 0.636 57.036 56.400 -0.001 0.000 0.845 43 E CB 0.145 29.832 29.700 -0.021 0.000 0.766 43 E HN 0.128 nan 8.360 nan 0.000 0.507 44 Q N -1.308 118.491 119.800 -0.001 0.000 2.378 44 Q HA 0.045 4.385 4.340 0.000 0.000 0.216 44 Q C 0.501 176.292 176.000 -0.349 0.000 0.892 44 Q CA 0.684 56.387 55.803 -0.166 0.000 0.931 44 Q CB 0.679 29.295 28.738 -0.203 0.000 1.086 44 Q HN 0.430 nan 8.270 nan 0.000 0.528 45 Y N -0.419 119.873 120.300 -0.014 0.000 2.527 45 Y HA 0.184 4.734 4.550 0.000 0.000 0.247 45 Y C -0.090 175.818 175.900 0.014 0.000 1.138 45 Y CA -0.809 57.299 58.100 0.014 0.000 1.228 45 Y CB 0.894 39.379 38.460 0.041 0.000 1.252 45 Y HN -0.037 nan 8.280 nan 0.000 0.531 46 D N 1.664 122.137 120.400 0.122 0.000 2.828 46 D HA -0.126 4.514 4.640 0.000 0.000 0.241 46 D C -0.629 175.721 176.300 0.084 0.000 1.142 46 D CA 1.061 55.106 54.000 0.075 0.000 0.755 46 D CB -0.813 40.016 40.800 0.048 0.000 1.014 46 D HN 0.255 nan 8.370 nan 0.000 0.420 47 V N -2.149 117.816 119.914 0.086 0.000 3.103 47 V HA 0.841 4.961 4.120 0.000 0.000 0.311 47 V C 0.101 176.221 176.094 0.044 0.000 1.322 47 V CA -0.543 61.796 62.300 0.066 0.000 1.063 47 V CB 2.280 34.147 31.823 0.074 0.000 1.090 47 V HN 0.088 nan 8.190 nan 0.000 0.462 48 T N 1.039 115.613 114.554 0.034 0.000 2.815 48 T HA 0.616 4.966 4.350 0.000 0.000 0.289 48 T C -0.606 174.107 174.700 0.021 0.000 1.000 48 T CA -0.236 61.879 62.100 0.024 0.000 0.958 48 T CB 1.255 70.135 68.868 0.020 0.000 0.944 48 T HN 0.703 nan 8.240 nan 0.000 0.442 49 V N 4.516 124.440 119.914 0.017 0.000 2.432 49 V HA 0.203 4.323 4.120 0.000 0.000 0.271 49 V C 1.061 177.163 176.094 0.014 0.000 1.046 49 V CA -0.234 62.075 62.300 0.015 0.000 0.945 49 V CB 1.271 33.099 31.823 0.009 0.000 0.992 49 V HN 0.829 nan 8.190 nan 0.000 0.471 50 E N 2.769 122.979 120.200 0.016 0.000 2.099 50 E HA 0.069 4.419 4.350 0.000 0.000 0.191 50 E C 0.619 177.227 176.600 0.013 0.000 0.962 50 E CA 0.595 57.003 56.400 0.014 0.000 0.826 50 E CB 0.456 30.165 29.700 0.014 0.000 0.788 50 E HN 0.754 nan 8.360 nan 0.000 0.461 51 Q N -0.031 119.778 119.800 0.015 0.000 2.377 51 Q HA 0.460 4.800 4.340 0.000 0.000 0.279 51 Q C -1.827 174.183 176.000 0.018 0.000 1.049 51 Q CA -0.485 55.326 55.803 0.014 0.000 0.825 51 Q CB 2.538 31.283 28.738 0.012 0.000 1.401 51 Q HN -0.129 nan 8.270 nan 0.000 0.404 52 V N 3.099 123.023 119.914 0.016 0.000 2.577 52 V HA 0.486 4.606 4.120 0.000 0.000 0.303 52 V C -0.829 175.274 176.094 0.014 0.000 1.042 52 V CA -0.728 61.584 62.300 0.021 0.000 0.872 52 V CB 1.923 33.759 31.823 0.021 0.000 0.998 52 V HN 0.791 nan 8.190 nan 0.000 0.423 53 N N 2.122 120.829 118.700 0.012 0.000 2.321 53 N HA 0.718 5.458 4.740 0.000 0.000 0.299 53 N C -0.546 174.963 175.510 -0.002 0.000 1.048 53 N CA -0.502 52.550 53.050 0.002 0.000 0.836 53 N CB 2.672 41.156 38.487 -0.004 0.000 1.269 53 N HN 0.798 nan 8.380 nan 0.000 0.486 54 T N -1.117 113.434 114.554 -0.006 0.000 2.942 54 T HA 0.450 4.800 4.350 0.000 0.000 0.289 54 T C -0.678 174.009 174.700 -0.022 0.000 1.044 54 T CA -0.774 61.320 62.100 -0.011 0.000 1.023 54 T CB 2.430 71.296 68.868 -0.004 0.000 1.123 54 T HN 0.491 nan 8.240 nan 0.000 0.512 55 Q N 1.004 120.786 119.800 -0.030 0.000 2.364 55 Q HA 0.215 4.555 4.340 0.000 0.000 0.251 55 Q C -1.694 174.286 176.000 -0.034 0.000 0.927 55 Q CA -0.630 55.152 55.803 -0.034 0.000 0.924 55 Q CB 1.446 30.155 28.738 -0.048 0.000 1.419 55 Q HN 0.723 nan 8.270 nan 0.000 0.427 56 N N 2.761 121.445 118.700 -0.027 0.000 2.402 56 N HA 0.165 4.905 4.740 0.000 0.000 0.252 56 N C -0.663 174.834 175.510 -0.022 0.000 1.118 56 N CA 0.343 53.377 53.050 -0.026 0.000 0.945 56 N CB 1.372 39.844 38.487 -0.026 0.000 1.147 56 N HN 0.514 nan 8.380 nan 0.000 0.495 57 T N 2.043 116.585 114.554 -0.020 0.000 2.828 57 T HA 0.149 4.499 4.350 0.000 0.000 0.290 57 T C 1.725 176.424 174.700 -0.001 0.000 1.019 57 T CA -0.313 61.781 62.100 -0.010 0.000 1.031 57 T CB 0.694 69.561 68.868 -0.002 0.000 1.001 57 T HN 0.251 nan 8.240 nan 0.000 0.531 58 M N 1.643 121.246 119.600 0.005 0.000 2.639 58 M HA 0.096 4.576 4.480 0.000 0.000 0.220 58 M C 0.157 176.465 176.300 0.014 0.000 1.155 58 M CA 0.460 55.764 55.300 0.007 0.000 1.003 58 M CB -0.998 31.606 32.600 0.008 0.000 1.725 58 M HN 0.429 nan 8.290 nan 0.000 0.489 59 D N -0.609 119.803 120.400 0.020 0.000 2.433 59 D HA 0.293 4.933 4.640 0.000 0.000 0.211 59 D C 1.480 177.793 176.300 0.021 0.000 1.114 59 D CA 0.611 54.629 54.000 0.029 0.000 0.837 59 D CB 0.583 41.415 40.800 0.052 0.000 0.984 59 D HN 0.456 nan 8.370 nan 0.000 0.505 60 G N 0.873 109.678 108.800 0.009 0.000 2.179 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 60 G C 0.245 175.140 174.900 -0.007 0.000 0.977 60 G CA 0.162 45.261 45.100 -0.003 0.000 0.641 60 G HN 0.388 nan 8.290 nan 0.000 0.533 61 E N -0.493 119.709 120.200 0.004 0.000 2.281 61 E HA 0.594 4.944 4.350 0.000 0.000 0.262 61 E C -0.254 176.340 176.600 -0.011 0.000 0.933 61 E CA -0.985 55.415 56.400 0.000 0.000 0.809 61 E CB 1.680 31.397 29.700 0.029 0.000 1.242 61 E HN 0.164 nan 8.360 nan 0.000 0.418 62 K N 1.592 121.980 120.400 -0.020 0.000 2.156 62 K HA 0.247 4.567 4.320 0.000 0.000 0.271 62 K C -0.930 175.654 176.600 -0.026 0.000 0.995 62 K CA -0.494 55.778 56.287 -0.025 0.000 0.890 62 K CB 1.114 33.598 32.500 -0.026 0.000 1.073 62 K HN 0.292 nan 8.250 nan 0.000 0.454 63 K N 2.277 122.647 120.400 -0.050 0.000 2.221 63 K HA 0.544 4.864 4.320 0.000 0.000 0.258 63 K C -1.701 174.867 176.600 -0.053 0.000 0.944 63 K CA -0.665 55.568 56.287 -0.091 0.000 0.823 63 K CB 1.764 34.142 32.500 -0.204 0.000 1.113 63 K HN 0.629 nan 8.250 nan 0.000 0.431 64 A N 3.320 126.132 122.820 -0.014 0.000 2.356 64 A HA 0.483 4.803 4.320 0.000 0.000 0.310 64 A C -1.268 176.337 177.584 0.034 0.000 1.075 64 A CA -0.748 51.306 52.037 0.029 0.000 0.746 64 A CB 1.550 20.599 19.000 0.082 0.000 1.221 64 A HN 0.453 nan 8.150 nan 0.000 0.443 65 V N 3.647 123.566 119.914 0.009 0.000 2.304 65 V HA 0.309 4.429 4.120 0.000 0.000 0.269 65 V C -0.259 175.856 176.094 0.034 0.000 1.036 65 V CA -0.365 61.934 62.300 -0.002 0.000 0.840 65 V CB 0.917 32.725 31.823 -0.025 0.000 1.036 65 V HN 0.603 nan 8.190 nan 0.000 0.466 66 V N 5.759 125.717 119.914 0.074 0.000 2.370 66 V HA 0.462 4.582 4.120 0.000 0.000 0.279 66 V C 0.337 176.461 176.094 0.050 0.000 1.029 66 V CA -0.704 61.645 62.300 0.083 0.000 0.870 66 V CB 1.446 33.365 31.823 0.160 0.000 0.984 66 V HN 0.817 nan 8.190 nan 0.000 0.451 67 R N 4.639 125.158 120.500 0.032 0.000 2.265 67 R HA 0.604 4.944 4.340 0.000 0.000 0.319 67 R C -0.860 175.454 176.300 0.023 0.000 1.006 67 R CA -0.551 55.562 56.100 0.022 0.000 0.880 67 R CB 0.780 31.090 30.300 0.018 0.000 1.077 67 R HN 0.689 nan 8.270 nan 0.000 0.454 68 L N 2.739 123.975 121.223 0.021 0.000 2.421 68 L HA 0.314 4.654 4.340 0.000 0.000 0.263 68 L C 0.680 177.563 176.870 0.020 0.000 1.122 68 L CA -0.683 54.169 54.840 0.021 0.000 0.804 68 L CB 1.597 43.668 42.059 0.021 0.000 1.150 68 L HN 0.760 nan 8.230 nan 0.000 0.457 69 S N -0.289 115.423 115.700 0.020 0.000 2.593 69 S HA 0.083 4.553 4.470 0.000 0.000 0.269 69 S C 0.734 175.345 174.600 0.020 0.000 1.334 69 S CA -0.654 57.558 58.200 0.019 0.000 1.015 69 S CB 0.868 64.078 63.200 0.017 0.000 0.912 69 S HN 0.674 nan 8.310 nan 0.000 0.541 70 E N 0.277 120.488 120.200 0.018 0.000 2.333 70 E HA -0.204 4.146 4.350 0.000 0.000 0.200 70 E C 1.038 177.650 176.600 0.019 0.000 1.010 70 E CA 0.988 57.399 56.400 0.018 0.000 0.841 70 E CB -0.121 29.589 29.700 0.016 0.000 0.757 70 E HN 0.670 nan 8.360 nan 0.000 0.508 71 D N 0.841 121.252 120.400 0.019 0.000 2.183 71 D HA -0.076 4.564 4.640 0.000 0.000 0.203 71 D C 0.241 176.555 176.300 0.023 0.000 0.969 71 D CA 0.770 54.782 54.000 0.020 0.000 0.842 71 D CB 0.273 41.085 40.800 0.019 0.000 0.957 71 D HN 0.110 nan 8.370 nan 0.000 0.484 72 D N 0.244 120.659 120.400 0.026 0.000 2.326 72 D HA 0.157 4.797 4.640 0.000 0.000 0.251 72 D C -0.454 175.863 176.300 0.027 0.000 1.023 72 D CA -0.284 53.734 54.000 0.030 0.000 0.966 72 D CB 1.724 42.545 40.800 0.034 0.000 1.156 72 D HN -0.033 nan 8.370 nan 0.000 0.494 73 D N 0.035 120.453 120.400 0.029 0.000 2.469 73 D HA 0.307 4.947 4.640 0.000 0.000 0.251 73 D C 0.564 176.876 176.300 0.019 0.000 1.173 73 D CA -0.608 53.406 54.000 0.024 0.000 0.882 73 D CB 1.751 42.566 40.800 0.025 0.000 1.129 73 D HN 0.314 nan 8.370 nan 0.000 0.549 74 A N 4.117 126.942 122.820 0.008 0.000 1.869 74 A HA -0.288 4.032 4.320 0.000 0.000 0.218 74 A C 1.906 179.482 177.584 -0.013 0.000 1.203 74 A CA 1.780 53.811 52.037 -0.010 0.000 0.638 74 A CB -0.562 18.421 19.000 -0.028 0.000 0.831 74 A HN 0.741 nan 8.150 nan 0.000 0.450 75 Q N -0.746 119.045 119.800 -0.014 0.000 2.133 75 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 75 Q C 1.990 177.992 176.000 0.003 0.000 0.991 75 Q CA 1.991 57.784 55.803 -0.016 0.000 0.867 75 Q CB -0.233 28.497 28.738 -0.014 0.000 0.911 75 Q HN 0.797 nan 8.270 nan 0.000 0.417 76 E N -0.510 119.699 120.200 0.017 0.000 2.216 76 E HA -0.085 4.265 4.350 0.000 0.000 0.192 76 E C 2.011 178.642 176.600 0.051 0.000 0.988 76 E CA 0.794 57.212 56.400 0.030 0.000 0.834 76 E CB 0.277 29.996 29.700 0.031 0.000 0.772 76 E HN 0.163 nan 8.360 nan 0.000 0.479 77 V N 1.474 121.422 119.914 0.058 0.000 2.283 77 V HA -0.168 3.952 4.120 0.000 0.000 0.243 77 V C 2.358 178.528 176.094 0.126 0.000 1.039 77 V CA 1.793 64.158 62.300 0.109 0.000 1.016 77 V CB -0.616 31.264 31.823 0.096 0.000 0.650 77 V HN 0.255 nan 8.190 nan 0.000 0.449 78 A N 0.806 123.662 122.820 0.061 0.000 2.125 78 A HA -0.173 4.147 4.320 0.000 0.000 0.219 78 A C 2.473 180.091 177.584 0.056 0.000 1.156 78 A CA 1.911 53.979 52.037 0.051 0.000 0.671 78 A CB -0.624 18.358 19.000 -0.030 0.000 0.794 78 A HN 0.693 nan 8.150 nan 0.000 0.459 79 S N 0.861 116.589 115.700 0.046 0.000 2.428 79 S HA -0.187 4.283 4.470 0.000 0.000 0.230 79 S C 1.936 176.564 174.600 0.047 0.000 1.014 79 S CA 0.912 59.133 58.200 0.035 0.000 0.957 79 S CB -0.480 62.735 63.200 0.025 0.000 0.784 79 S HN 0.790 nan 8.310 nan 0.000 0.499 80 R N 1.771 122.312 120.500 0.069 0.000 2.193 80 R HA 0.247 4.587 4.340 0.000 0.000 0.213 80 R C 1.326 177.665 176.300 0.064 0.000 1.055 80 R CA 0.720 56.857 56.100 0.062 0.000 0.995 80 R CB -0.884 29.456 30.300 0.067 0.000 0.893 80 R HN 0.688 nan 8.270 nan 0.000 0.459 81 I N 0.000 120.624 120.570 0.091 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.353 61.300 0.089 0.000 0.000 81 I CB 0.000 38.086 38.000 0.143 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000