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 1vqk_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.545 174.700 -0.259 0.000 1.109 1 T CA 0.000 61.971 62.100 -0.216 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.089 0.000 0.612 2 V N 1.898 121.766 119.914 -0.076 0.000 2.428 2 V HA 0.022 4.142 4.120 0.000 0.000 0.255 2 V C 1.438 177.569 176.094 0.062 0.000 1.080 2 V CA 2.063 64.379 62.300 0.025 0.000 1.083 2 V CB -0.772 31.064 31.823 0.022 0.000 0.665 2 V HN 0.565 nan 8.190 nan 0.000 0.461 3 L N 0.000 121.202 121.223 -0.036 0.000 2.272 3 L HA 0.540 4.880 4.340 0.000 0.000 0.289 3 L C -0.394 176.430 176.870 -0.078 0.000 1.032 3 L CA -0.221 54.630 54.840 0.019 0.000 0.810 3 L CB 0.840 42.900 42.059 0.001 0.000 1.205 3 L HN 0.244 nan 8.230 nan 0.000 0.422 4 H N 2.314 121.384 119.070 -0.000 0.000 2.595 4 H HA 0.411 4.967 4.556 -0.000 0.000 0.346 4 H C 1.063 176.391 175.328 -0.000 0.000 1.181 4 H CA -0.599 55.449 56.048 -0.000 0.000 1.242 4 H CB 1.449 31.211 29.762 -0.000 0.000 1.652 4 H HN 0.377 nan 8.280 nan 0.000 0.548 5 V N 0.686 120.673 119.914 0.122 0.000 2.343 5 V HA -0.262 3.858 4.120 0.000 0.000 0.247 5 V C 2.022 178.151 176.094 0.059 0.000 1.051 5 V CA 1.822 64.161 62.300 0.065 0.000 1.036 5 V CB -0.499 31.351 31.823 0.045 0.000 0.654 5 V HN 0.711 nan 8.190 nan 0.000 0.451 6 Q N -0.023 119.818 119.800 0.068 0.000 2.002 6 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 6 Q C 2.313 178.332 176.000 0.032 0.000 0.988 6 Q CA 2.152 57.977 55.803 0.036 0.000 0.843 6 Q CB -0.323 28.424 28.738 0.016 0.000 0.908 6 Q HN 0.721 nan 8.270 nan 0.000 0.420 7 E N 0.569 120.796 120.200 0.044 0.000 2.108 7 E HA -0.245 4.105 4.350 0.000 0.000 0.203 7 E C 2.010 178.629 176.600 0.032 0.000 1.022 7 E CA 1.404 57.825 56.400 0.037 0.000 0.823 7 E CB -0.371 29.365 29.700 0.060 0.000 0.744 7 E HN 0.402 nan 8.360 nan 0.000 0.456 8 I N 0.678 121.270 120.570 0.037 0.000 2.179 8 I HA -0.249 3.921 4.170 0.000 0.000 0.242 8 I C 2.565 178.693 176.117 0.018 0.000 1.088 8 I CA 1.105 62.421 61.300 0.025 0.000 1.357 8 I CB -0.287 37.727 38.000 0.024 0.000 1.051 8 I HN 0.051 nan 8.210 nan 0.000 0.409 9 R N 0.550 121.062 120.500 0.019 0.000 2.148 9 R HA -0.135 4.205 4.340 0.000 0.000 0.227 9 R C 1.370 177.676 176.300 0.010 0.000 1.103 9 R CA 1.057 57.165 56.100 0.013 0.000 0.983 9 R CB -0.325 29.983 30.300 0.013 0.000 0.874 9 R HN 0.401 nan 8.270 nan 0.000 0.451 10 D N 0.301 120.708 120.400 0.011 0.000 2.347 10 D HA 0.005 4.645 4.640 0.000 0.000 0.215 10 D C 0.642 176.946 176.300 0.007 0.000 0.976 10 D CA 0.702 54.706 54.000 0.007 0.000 0.884 10 D CB 0.161 40.965 40.800 0.006 0.000 0.915 10 D HN 0.163 nan 8.370 nan 0.000 0.526 11 M N 0.129 119.734 119.600 0.009 0.000 2.250 11 M HA 0.077 4.557 4.480 0.000 0.000 0.344 11 M C 0.908 177.212 176.300 0.006 0.000 1.150 11 M CA 0.082 55.386 55.300 0.008 0.000 1.147 11 M CB 1.407 34.013 32.600 0.009 0.000 1.498 11 M HN -0.265 nan 8.290 nan 0.000 0.461 12 T N 1.705 116.262 114.554 0.005 0.000 2.766 12 T HA 0.164 4.514 4.350 0.000 0.000 0.295 12 T C -1.767 172.936 174.700 0.004 0.000 1.024 12 T CA -1.560 60.542 62.100 0.004 0.000 1.018 12 T CB 0.726 69.596 68.868 0.003 0.000 1.002 12 T HN 0.407 nan 8.240 nan 0.000 0.532 13 P HA -0.043 nan 4.420 nan 0.000 0.215 13 P C 1.168 178.470 177.300 0.003 0.000 1.153 13 P CA 1.421 64.523 63.100 0.003 0.000 0.853 13 P CB -0.081 31.621 31.700 0.003 0.000 0.788 14 A N -0.218 122.603 122.820 0.003 0.000 1.933 14 A HA -0.239 4.081 4.320 0.000 0.000 0.218 14 A C 2.084 179.670 177.584 0.003 0.000 1.175 14 A CA 1.702 53.740 52.037 0.003 0.000 0.628 14 A CB -1.128 17.873 19.000 0.002 0.000 0.814 14 A HN 0.212 nan 8.150 nan 0.000 0.444 15 E N -0.448 119.755 120.200 0.004 0.000 2.072 15 E HA -0.148 4.202 4.350 0.000 0.000 0.191 15 E C 2.309 178.912 176.600 0.005 0.000 0.985 15 E CA 0.921 57.324 56.400 0.005 0.000 0.801 15 E CB -0.174 29.529 29.700 0.005 0.000 0.750 15 E HN 0.523 nan 8.360 nan 0.000 0.452 16 R N 1.007 121.510 120.500 0.005 0.000 2.081 16 R HA -0.133 4.207 4.340 0.000 0.000 0.235 16 R C 2.140 178.442 176.300 0.004 0.000 1.131 16 R CA 1.180 57.284 56.100 0.005 0.000 0.960 16 R CB -0.234 30.069 30.300 0.005 0.000 0.856 16 R HN 0.295 nan 8.270 nan 0.000 0.436 17 E N 0.626 120.828 120.200 0.003 0.000 2.106 17 E HA -0.115 4.235 4.350 0.000 0.000 0.192 17 E C 2.043 178.645 176.600 0.003 0.000 0.984 17 E CA 1.015 57.416 56.400 0.003 0.000 0.806 17 E CB -0.049 29.653 29.700 0.002 0.000 0.750 17 E HN 0.332 nan 8.360 nan 0.000 0.458 18 A N 1.427 124.249 122.820 0.003 0.000 1.930 18 A HA -0.197 4.123 4.320 0.000 0.000 0.217 18 A C 2.041 179.627 177.584 0.003 0.000 1.175 18 A CA 1.511 53.550 52.037 0.003 0.000 0.627 18 A CB -0.253 18.749 19.000 0.003 0.000 0.815 18 A HN 0.098 nan 8.150 nan 0.000 0.443 19 E N -0.388 119.815 120.200 0.004 0.000 2.152 19 E HA -0.100 4.250 4.350 0.000 0.000 0.192 19 E C 1.697 178.299 176.600 0.003 0.000 0.983 19 E CA 0.805 57.208 56.400 0.005 0.000 0.818 19 E CB -0.327 29.378 29.700 0.007 0.000 0.758 19 E HN 0.401 nan 8.360 nan 0.000 0.467 20 L N 0.766 121.991 121.223 0.003 0.000 2.005 20 L HA -0.117 4.223 4.340 0.000 0.000 0.207 20 L C 1.622 178.493 176.870 0.001 0.000 1.072 20 L CA 2.035 56.876 54.840 0.001 0.000 0.744 20 L CB -0.574 41.486 42.059 0.001 0.000 0.895 20 L HN 0.095 nan 8.230 nan 0.000 0.433 21 D N -0.391 120.009 120.400 0.001 0.000 2.144 21 D HA -0.195 4.445 4.640 0.000 0.000 0.199 21 D C 1.725 178.025 176.300 0.001 0.000 0.984 21 D CA 1.428 55.428 54.000 0.001 0.000 0.834 21 D CB -0.079 40.721 40.800 0.001 0.000 0.955 21 D HN 0.451 nan 8.370 nan 0.000 0.465 22 D N 0.610 121.011 120.400 0.002 0.000 2.084 22 D HA -0.101 4.539 4.640 0.000 0.000 0.194 22 D C 2.471 178.771 176.300 0.001 0.000 0.990 22 D CA 0.449 54.450 54.000 0.002 0.000 0.826 22 D CB -0.226 40.576 40.800 0.003 0.000 0.971 22 D HN 0.224 nan 8.370 nan 0.000 0.453 23 L N 0.805 122.028 121.223 0.001 0.000 2.017 23 L HA -0.182 4.158 4.340 0.000 0.000 0.208 23 L C 2.519 179.388 176.870 -0.001 0.000 1.073 23 L CA 1.197 56.036 54.840 -0.001 0.000 0.745 23 L CB -0.275 41.784 42.059 -0.001 0.000 0.894 23 L HN -0.021 nan 8.230 nan 0.000 0.432 24 K N -0.725 119.675 120.400 -0.001 0.000 2.103 24 K HA -0.170 4.150 4.320 0.000 0.000 0.207 24 K C 2.038 178.637 176.600 -0.001 0.000 1.048 24 K CA 1.865 58.151 56.287 -0.001 0.000 0.930 24 K CB -0.251 32.248 32.500 -0.001 0.000 0.716 24 K HN 0.328 nan 8.250 nan 0.000 0.444 25 T N 0.778 115.332 114.554 -0.000 0.000 2.777 25 T HA -0.151 4.199 4.350 0.000 0.000 0.266 25 T C 1.724 176.424 174.700 -0.001 0.000 1.040 25 T CA 1.136 63.236 62.100 -0.000 0.000 1.141 25 T CB -0.071 68.797 68.868 0.000 0.000 0.868 25 T HN 0.354 nan 8.240 nan 0.000 0.444 26 E N 0.418 120.618 120.200 -0.001 0.000 2.085 26 E HA -0.157 4.193 4.350 0.000 0.000 0.194 26 E C 2.181 178.780 176.600 -0.002 0.000 0.994 26 E CA 0.932 57.331 56.400 -0.001 0.000 0.801 26 E CB -0.162 29.537 29.700 -0.001 0.000 0.743 26 E HN 0.242 nan 8.360 nan 0.000 0.453 27 L N 0.936 122.158 121.223 -0.002 0.000 1.989 27 L HA -0.187 4.153 4.340 0.000 0.000 0.211 27 L C 2.373 179.242 176.870 -0.002 0.000 1.071 27 L CA 1.551 56.390 54.840 -0.003 0.000 0.749 27 L CB -0.844 41.213 42.059 -0.003 0.000 0.890 27 L HN 0.262 nan 8.230 nan 0.000 0.431 28 L N 0.177 121.399 121.223 -0.002 0.000 2.043 28 L HA -0.258 4.082 4.340 0.000 0.000 0.212 28 L C 2.271 179.140 176.870 -0.001 0.000 1.075 28 L CA 1.895 56.734 54.840 -0.001 0.000 0.752 28 L CB -0.965 41.094 42.059 -0.001 0.000 0.891 28 L HN 0.436 nan 8.230 nan 0.000 0.432 29 N N -0.370 118.329 118.700 -0.001 0.000 2.244 29 N HA -0.095 4.645 4.740 0.000 0.000 0.183 29 N C 1.779 177.288 175.510 -0.001 0.000 1.016 29 N CA 1.297 54.346 53.050 -0.001 0.000 0.866 29 N CB -0.294 38.193 38.487 -0.001 0.000 0.980 29 N HN 0.517 nan 8.380 nan 0.000 0.430 30 A N 1.610 124.429 122.820 -0.001 0.000 1.873 30 A HA -0.054 4.266 4.320 0.000 0.000 0.215 30 A C 2.227 179.810 177.584 -0.002 0.000 1.186 30 A CA 0.944 52.980 52.037 -0.002 0.000 0.616 30 A CB -0.383 18.616 19.000 -0.002 0.000 0.823 30 A HN 0.180 nan 8.150 nan 0.000 0.442 31 R N -0.520 119.979 120.500 -0.002 0.000 2.193 31 R HA -0.027 4.313 4.340 0.000 0.000 0.229 31 R C 2.270 178.570 176.300 -0.001 0.000 1.110 31 R CA 0.942 57.041 56.100 -0.002 0.000 0.988 31 R CB -0.314 29.985 30.300 -0.002 0.000 0.871 31 R HN 0.539 nan 8.270 nan 0.000 0.458 32 A N 0.340 123.159 122.820 -0.001 0.000 1.874 32 A HA -0.043 4.277 4.320 0.000 0.000 0.214 32 A C 2.202 179.786 177.584 -0.001 0.000 1.189 32 A CA 0.817 52.853 52.037 -0.001 0.000 0.615 32 A CB -0.246 18.753 19.000 -0.001 0.000 0.830 32 A HN 0.095 nan 8.150 nan 0.000 0.443 33 V N 0.255 120.168 119.914 -0.001 0.000 2.626 33 V HA -0.264 3.856 4.120 0.000 0.000 0.252 33 V C 2.597 178.690 176.094 -0.001 0.000 1.067 33 V CA 2.163 64.462 62.300 -0.001 0.000 1.081 33 V CB -0.720 31.102 31.823 -0.001 0.000 0.686 33 V HN 0.755 nan 8.190 nan 0.000 0.468 34 Q N -0.137 119.662 119.800 -0.001 0.000 2.137 34 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 34 Q C 2.262 178.262 176.000 -0.001 0.000 0.960 34 Q CA 1.345 57.147 55.803 -0.001 0.000 0.847 34 Q CB -0.181 28.556 28.738 -0.002 0.000 0.915 34 Q HN 0.618 nan 8.270 nan 0.000 0.448 35 A N 0.596 123.415 122.820 -0.001 0.000 1.930 35 A HA -0.024 4.296 4.320 0.000 0.000 0.217 35 A C 2.061 179.645 177.584 -0.001 0.000 1.175 35 A CA 1.427 53.464 52.037 -0.001 0.000 0.627 35 A CB -0.614 18.385 19.000 -0.001 0.000 0.815 35 A HN 0.469 nan 8.150 nan 0.000 0.443 36 A N -1.566 121.253 122.820 -0.001 0.000 2.259 36 A HA 0.412 4.732 4.320 0.000 0.000 0.208 36 A C 1.777 179.361 177.584 -0.001 0.000 1.201 36 A CA 1.114 53.151 52.037 -0.001 0.000 0.824 36 A CB -1.135 17.865 19.000 -0.001 0.000 0.838 36 A HN 1.838 nan 8.150 nan 0.000 0.485 37 G N -1.192 107.607 108.800 -0.001 0.000 2.166 37 G HA2 -0.115 3.845 3.960 0.000 0.000 0.260 37 G HA3 -0.115 3.845 3.960 0.000 0.000 0.260 37 G C 0.807 175.707 174.900 -0.001 0.000 0.986 37 G CA 0.426 45.525 45.100 -0.001 0.000 0.683 37 G HN 1.533 nan 8.290 nan 0.000 0.527 38 G N -0.574 108.225 108.800 -0.001 0.000 2.321 38 G HA2 0.519 4.479 3.960 0.000 0.000 0.237 38 G HA3 0.519 4.479 3.960 0.000 0.000 0.237 38 G C 1.059 175.959 174.900 -0.001 0.000 1.282 38 G CA 0.673 45.772 45.100 -0.001 0.000 0.886 38 G HN 1.445 nan 8.290 nan 0.000 0.528 39 A N 3.847 126.666 122.820 -0.001 0.000 2.169 39 A HA 0.293 4.613 4.320 0.000 0.000 0.210 39 A C 0.017 177.601 177.584 -0.001 0.000 1.168 39 A CA 0.260 52.297 52.037 -0.001 0.000 0.813 39 A CB -0.044 18.956 19.000 -0.001 0.000 0.861 39 A HN 0.575 nan 8.150 nan 0.000 0.481 40 P HA 0.011 nan 4.420 nan 0.000 0.285 40 P C -0.209 177.091 177.300 -0.001 0.000 1.521 40 P CA 0.250 63.349 63.100 -0.000 0.000 0.792 40 P CB -0.497 31.203 31.700 -0.000 0.000 1.613 41 E N 1.005 121.204 120.200 -0.001 0.000 2.405 41 E HA 0.229 4.579 4.350 0.000 0.000 0.253 41 E C 0.358 176.957 176.600 -0.001 0.000 1.257 41 E CA -0.336 56.063 56.400 -0.001 0.000 0.960 41 E CB 0.292 29.992 29.700 -0.002 0.000 1.077 41 E HN 0.107 nan 8.360 nan 0.000 0.512 42 N N 0.625 119.324 118.700 -0.002 0.000 2.732 42 N HA 0.107 4.847 4.740 0.000 0.000 0.230 42 N C -2.421 173.087 175.510 -0.003 0.000 1.487 42 N CA -0.602 52.447 53.050 -0.002 0.000 0.765 42 N CB 1.094 39.580 38.487 -0.002 0.000 1.384 42 N HN 0.179 nan 8.380 nan 0.000 0.530 43 P HA -0.237 nan 4.420 nan 0.000 0.224 43 P C 1.524 178.821 177.300 -0.006 0.000 1.154 43 P CA 1.688 64.785 63.100 -0.004 0.000 0.868 43 P CB 0.221 31.919 31.700 -0.004 0.000 0.782 44 G N -1.037 107.759 108.800 -0.006 0.000 2.422 44 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 44 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 44 G C 1.651 176.545 174.900 -0.010 0.000 1.146 44 G CA 0.495 45.590 45.100 -0.008 0.000 0.769 44 G HN 0.265 nan 8.290 nan 0.000 0.547 45 R N -0.413 120.082 120.500 -0.009 0.000 2.073 45 R HA 0.143 4.483 4.340 0.000 0.000 0.229 45 R C 2.502 178.797 176.300 -0.009 0.000 1.120 45 R CA 0.815 56.910 56.100 -0.010 0.000 0.967 45 R CB -0.473 29.823 30.300 -0.007 0.000 0.862 45 R HN 0.411 nan 8.270 nan 0.000 0.436 46 I N 1.530 122.096 120.570 -0.007 0.000 2.399 46 I HA -0.352 3.818 4.170 0.000 0.000 0.254 46 I C 2.367 178.479 176.117 -0.008 0.000 1.146 46 I CA 1.516 62.812 61.300 -0.007 0.000 1.412 46 I CB 0.002 37.999 38.000 -0.005 0.000 1.076 46 I HN 0.113 nan 8.210 nan 0.000 0.432 47 K N 0.167 120.561 120.400 -0.010 0.000 2.098 47 K HA -0.132 4.188 4.320 0.000 0.000 0.203 47 K C 1.947 178.538 176.600 -0.015 0.000 1.051 47 K CA 0.822 57.102 56.287 -0.011 0.000 0.957 47 K CB 0.053 32.547 32.500 -0.011 0.000 0.738 47 K HN 0.218 nan 8.250 nan 0.000 0.447 48 E N 1.270 121.460 120.200 -0.018 0.000 2.072 48 E HA -0.158 4.192 4.350 0.000 0.000 0.191 48 E C 2.127 178.714 176.600 -0.021 0.000 0.985 48 E CA 0.830 57.216 56.400 -0.024 0.000 0.801 48 E CB -0.212 29.472 29.700 -0.027 0.000 0.750 48 E HN 0.336 nan 8.360 nan 0.000 0.452 49 L N 0.582 121.796 121.223 -0.015 0.000 2.013 49 L HA -0.240 4.100 4.340 0.000 0.000 0.212 49 L C 2.692 179.555 176.870 -0.012 0.000 1.073 49 L CA 1.502 56.335 54.840 -0.012 0.000 0.753 49 L CB -0.412 41.642 42.059 -0.008 0.000 0.890 49 L HN 0.085 nan 8.230 nan 0.000 0.432 50 R N 0.044 120.537 120.500 -0.011 0.000 2.083 50 R HA -0.174 4.166 4.340 0.000 0.000 0.237 50 R C 2.336 178.629 176.300 -0.012 0.000 1.137 50 R CA 1.388 57.482 56.100 -0.010 0.000 0.951 50 R CB -0.326 29.969 30.300 -0.009 0.000 0.851 50 R HN 0.373 nan 8.270 nan 0.000 0.434 51 K N 0.417 120.807 120.400 -0.016 0.000 2.057 51 K HA -0.084 4.236 4.320 0.000 0.000 0.207 51 K C 2.241 178.829 176.600 -0.020 0.000 1.049 51 K CA 1.266 57.542 56.287 -0.019 0.000 0.931 51 K CB -0.173 32.312 32.500 -0.025 0.000 0.714 51 K HN 0.157 nan 8.250 nan 0.000 0.440 52 A N 1.864 124.671 122.820 -0.021 0.000 1.865 52 A HA -0.178 4.142 4.320 0.000 0.000 0.217 52 A C 2.139 179.716 177.584 -0.011 0.000 1.191 52 A CA 1.444 53.469 52.037 -0.019 0.000 0.623 52 A CB -0.699 18.290 19.000 -0.018 0.000 0.826 52 A HN 0.190 nan 8.150 nan 0.000 0.444 53 I N -0.233 120.332 120.570 -0.009 0.000 2.264 53 I HA -0.299 3.871 4.170 0.000 0.000 0.248 53 I C 2.892 179.006 176.117 -0.005 0.000 1.111 53 I CA 1.058 62.354 61.300 -0.006 0.000 1.382 53 I CB -0.361 37.636 38.000 -0.005 0.000 1.060 53 I HN 0.380 nan 8.210 nan 0.000 0.418 54 A N 0.849 123.664 122.820 -0.007 0.000 1.930 54 A HA -0.147 4.173 4.320 0.000 0.000 0.217 54 A C 2.428 180.008 177.584 -0.005 0.000 1.175 54 A CA 1.124 53.158 52.037 -0.006 0.000 0.627 54 A CB -0.416 18.580 19.000 -0.007 0.000 0.815 54 A HN 0.299 nan 8.150 nan 0.000 0.443 55 R N -0.461 120.035 120.500 -0.007 0.000 2.062 55 R HA -0.040 4.300 4.340 0.000 0.000 0.231 55 R C 2.036 178.335 176.300 -0.001 0.000 1.136 55 R CA 1.622 57.719 56.100 -0.005 0.000 0.948 55 R CB -0.583 29.712 30.300 -0.009 0.000 0.845 55 R HN 0.546 nan 8.270 nan 0.000 0.430 56 I N 1.194 121.763 120.570 -0.001 0.000 2.208 56 I HA -0.295 3.875 4.170 0.000 0.000 0.245 56 I C 2.249 178.367 176.117 0.002 0.000 1.097 56 I CA 1.502 62.803 61.300 0.002 0.000 1.363 56 I CB -0.236 37.765 38.000 0.002 0.000 1.051 56 I HN 0.159 nan 8.210 nan 0.000 0.413 57 K N 0.039 120.439 120.400 0.000 0.000 2.148 57 K HA -0.113 4.207 4.320 0.000 0.000 0.204 57 K C 2.086 178.686 176.600 0.000 0.000 1.050 57 K CA 1.665 57.952 56.287 0.000 0.000 0.942 57 K CB -0.192 32.307 32.500 -0.001 0.000 0.724 57 K HN 0.316 nan 8.250 nan 0.000 0.446 58 T N 1.662 116.216 114.554 0.000 0.000 2.812 58 T HA -0.048 4.302 4.350 0.000 0.000 0.264 58 T C 1.802 176.503 174.700 0.002 0.000 1.042 58 T CA 0.785 62.886 62.100 0.001 0.000 1.140 58 T CB -0.006 68.862 68.868 0.000 0.000 0.870 58 T HN 0.039 nan 8.240 nan 0.000 0.445 59 I N 1.792 122.364 120.570 0.003 0.000 2.226 59 I HA -0.137 4.033 4.170 0.000 0.000 0.245 59 I C 2.540 178.659 176.117 0.004 0.000 1.100 59 I CA 1.381 62.684 61.300 0.005 0.000 1.374 59 I CB -1.384 36.620 38.000 0.007 0.000 1.057 59 I HN 0.381 nan 8.210 nan 0.000 0.413 60 Q N 0.573 120.375 119.800 0.003 0.000 2.061 60 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 60 Q C 2.335 178.336 176.000 0.002 0.000 0.984 60 Q CA 1.819 57.624 55.803 0.003 0.000 0.846 60 Q CB -0.521 28.218 28.738 0.002 0.000 0.902 60 Q HN 0.628 nan 8.270 nan 0.000 0.421 61 G N 0.744 109.545 108.800 0.002 0.000 2.408 61 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 61 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 61 G C 1.100 176.001 174.900 0.002 0.000 1.150 61 G CA 0.652 45.753 45.100 0.002 0.000 0.776 61 G HN 0.306 nan 8.290 nan 0.000 0.542 62 E N 0.356 120.557 120.200 0.002 0.000 2.031 62 E HA -0.121 4.229 4.350 0.000 0.000 0.193 62 E C 2.413 179.015 176.600 0.003 0.000 0.994 62 E CA 1.127 57.528 56.400 0.003 0.000 0.800 62 E CB -0.014 29.688 29.700 0.003 0.000 0.752 62 E HN 0.319 nan 8.360 nan 0.000 0.447 63 E N -0.724 119.477 120.200 0.003 0.000 2.418 63 E HA -0.057 4.293 4.350 0.000 0.000 0.197 63 E C 1.261 177.863 176.600 0.002 0.000 1.026 63 E CA 0.865 57.267 56.400 0.003 0.000 0.862 63 E CB 0.231 29.934 29.700 0.004 0.000 0.799 63 E HN 0.440 nan 8.360 nan 0.000 0.518 64 G N 1.301 110.102 108.800 0.002 0.000 2.131 64 G HA2 -0.220 3.740 3.960 0.000 0.000 0.223 64 G HA3 -0.220 3.740 3.960 0.000 0.000 0.223 64 G C -0.325 174.576 174.900 0.002 0.000 0.990 64 G CA 0.169 45.270 45.100 0.002 0.000 0.671 64 G HN 0.359 nan 8.290 nan 0.000 0.521 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000