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 2qao_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.135 121.537 120.400 0.003 0.000 1.980 2 K HA -0.081 4.239 4.320 0.000 0.000 0.231 2 K C 1.861 178.462 176.600 0.002 0.000 1.018 2 K CA 2.117 58.405 56.287 0.002 0.000 1.063 2 K CB -0.430 32.071 32.500 0.003 0.000 0.731 2 K HN 0.409 nan 8.250 nan 0.000 0.456 3 A N 1.438 124.259 122.820 0.002 0.000 2.119 3 A HA -0.144 4.176 4.320 0.000 0.000 0.217 3 A C 2.035 179.620 177.584 0.001 0.000 1.153 3 A CA 1.472 53.510 52.037 0.002 0.000 0.692 3 A CB -0.455 18.546 19.000 0.002 0.000 0.799 3 A HN 0.449 nan 8.150 nan 0.000 0.458 4 K N 0.147 120.548 120.400 0.002 0.000 2.113 4 K HA -0.228 4.092 4.320 0.000 0.000 0.208 4 K C 1.395 177.996 176.600 0.001 0.000 1.047 4 K CA 1.794 58.081 56.287 0.001 0.000 0.928 4 K CB -0.121 32.380 32.500 0.002 0.000 0.716 4 K HN 0.380 nan 8.250 nan 0.000 0.446 5 E N 0.703 120.903 120.200 0.001 0.000 2.150 5 E HA -0.078 4.272 4.350 0.000 0.000 0.193 5 E C 0.778 177.379 176.600 0.001 0.000 0.985 5 E CA 0.259 56.659 56.400 0.001 0.000 0.814 5 E CB -0.125 29.576 29.700 0.001 0.000 0.752 5 E HN 0.255 nan 8.360 nan 0.000 0.466 6 L N 1.165 122.389 121.223 0.001 0.000 2.483 6 L HA -0.023 4.317 4.340 0.000 0.000 0.275 6 L C 1.701 178.571 176.870 0.001 0.000 1.220 6 L CA 0.861 55.701 54.840 0.001 0.000 0.833 6 L CB -0.105 41.954 42.059 0.001 0.000 1.102 6 L HN 0.316 nan 8.230 nan 0.000 0.490 7 R N 0.369 120.870 120.500 0.000 0.000 3.870 7 R HA -0.218 4.122 4.340 0.000 0.000 0.463 7 R C 1.184 177.484 176.300 0.000 0.000 0.790 7 R CA 1.419 57.519 56.100 0.000 0.000 1.576 7 R CB -0.607 29.693 30.300 0.000 0.000 2.233 7 R HN 0.710 nan 8.270 nan 0.000 0.463 8 E N 1.472 121.673 120.200 0.000 0.000 2.219 8 E HA -0.099 4.251 4.350 0.000 0.000 0.198 8 E C 0.127 176.727 176.600 -0.000 0.000 0.998 8 E CA 1.630 58.030 56.400 -0.000 0.000 0.818 8 E CB -0.209 29.491 29.700 -0.000 0.000 0.741 8 E HN 0.371 nan 8.360 nan 0.000 0.477 9 K N -0.927 119.473 120.400 -0.000 0.000 7.415 9 K HA -0.184 4.136 4.320 0.000 0.000 0.652 9 K C 1.105 177.704 176.600 -0.001 0.000 2.588 9 K CA 0.705 56.991 56.287 -0.001 0.000 1.948 9 K CB -0.883 31.617 32.500 -0.001 0.000 2.086 9 K HN 0.169 nan 8.250 nan 0.000 0.274 10 S N 0.943 116.643 115.700 -0.001 0.000 2.426 10 S HA -0.343 4.127 4.470 0.000 0.000 0.259 10 S C 1.789 176.388 174.600 -0.001 0.000 1.096 10 S CA 2.067 60.266 58.200 -0.001 0.000 1.219 10 S CB -0.894 62.305 63.200 -0.001 0.000 1.124 10 S HN 0.510 nan 8.310 nan 0.000 0.436 11 V N 2.206 122.119 119.914 -0.002 0.000 2.428 11 V HA -0.256 3.864 4.120 0.000 0.000 0.255 11 V C 2.529 178.621 176.094 -0.002 0.000 1.080 11 V CA 2.512 64.811 62.300 -0.002 0.000 1.083 11 V CB -1.186 30.636 31.823 -0.002 0.000 0.665 11 V HN 0.531 nan 8.190 nan 0.000 0.461 12 E N -1.307 118.892 120.200 -0.002 0.000 2.364 12 E HA 0.003 4.353 4.350 0.000 0.000 0.196 12 E C 2.211 178.810 176.600 -0.002 0.000 0.990 12 E CA 0.033 56.432 56.400 -0.002 0.000 0.886 12 E CB -0.082 29.617 29.700 -0.001 0.000 0.866 12 E HN 0.484 nan 8.360 nan 0.000 0.493 13 E N 0.661 120.860 120.200 -0.001 0.000 2.028 13 E HA -0.126 4.224 4.350 0.000 0.000 0.191 13 E C 1.983 178.583 176.600 -0.001 0.000 0.988 13 E CA 0.608 57.007 56.400 -0.001 0.000 0.799 13 E CB -0.184 29.515 29.700 -0.001 0.000 0.755 13 E HN 0.168 nan 8.360 nan 0.000 0.447 14 L N 1.767 122.988 121.223 -0.002 0.000 1.991 14 L HA -0.292 4.048 4.340 0.000 0.000 0.221 14 L C 2.112 178.980 176.870 -0.003 0.000 1.079 14 L CA 2.562 57.401 54.840 -0.002 0.000 0.778 14 L CB -2.086 39.971 42.059 -0.003 0.000 0.893 14 L HN 0.292 nan 8.230 nan 0.000 0.437 15 N N -1.559 117.139 118.700 -0.004 0.000 2.149 15 N HA -0.189 4.551 4.740 0.000 0.000 0.188 15 N C 1.472 176.980 175.510 -0.003 0.000 1.019 15 N CA 1.788 54.835 53.050 -0.004 0.000 0.857 15 N CB -0.727 37.758 38.487 -0.004 0.000 0.997 15 N HN 0.285 nan 8.380 nan 0.000 0.426 16 T N 1.227 115.780 114.554 -0.002 0.000 2.529 16 T HA -0.256 4.094 4.350 0.000 0.000 0.261 16 T C 1.725 176.425 174.700 0.000 0.000 1.110 16 T CA 2.095 64.194 62.100 -0.001 0.000 1.192 16 T CB -0.644 68.224 68.868 -0.001 0.000 0.864 16 T HN 0.656 nan 8.240 nan 0.000 0.407 17 E N 1.914 122.114 120.200 0.000 0.000 2.160 17 E HA -0.113 4.237 4.350 0.000 0.000 0.195 17 E C 2.088 178.690 176.600 0.003 0.000 0.991 17 E CA 0.761 57.162 56.400 0.002 0.000 0.810 17 E CB -0.851 28.850 29.700 0.002 0.000 0.742 17 E HN 0.255 nan 8.360 nan 0.000 0.466 18 L N 0.143 121.366 121.223 0.000 0.000 2.013 18 L HA -0.172 4.168 4.340 0.000 0.000 0.212 18 L C 2.083 178.953 176.870 -0.000 0.000 1.073 18 L CA 1.765 56.603 54.840 -0.002 0.000 0.753 18 L CB -0.789 41.267 42.059 -0.006 0.000 0.890 18 L HN 0.292 nan 8.230 nan 0.000 0.432 19 L N -0.051 121.172 121.223 0.000 0.000 2.046 19 L HA -0.208 4.132 4.340 0.000 0.000 0.208 19 L C 2.309 179.185 176.870 0.011 0.000 1.077 19 L CA 1.717 56.559 54.840 0.003 0.000 0.747 19 L CB -1.071 40.989 42.059 0.002 0.000 0.896 19 L HN 0.386 nan 8.230 nan 0.000 0.432 20 N N -0.417 118.289 118.700 0.009 0.000 2.021 20 N HA -0.247 4.493 4.740 0.000 0.000 0.198 20 N C 1.725 177.250 175.510 0.024 0.000 1.041 20 N CA 1.721 54.778 53.050 0.012 0.000 0.862 20 N CB -0.383 38.108 38.487 0.007 0.000 1.048 20 N HN 0.241 nan 8.380 nan 0.000 0.427 21 L N 0.775 122.013 121.223 0.025 0.000 1.973 21 L HA -0.027 4.313 4.340 0.000 0.000 0.208 21 L C 0.963 177.868 176.870 0.058 0.000 1.073 21 L CA 0.243 55.108 54.840 0.042 0.000 0.746 21 L CB -0.900 41.177 42.059 0.030 0.000 0.891 21 L HN 0.188 nan 8.230 nan 0.000 0.433 22 L N 1.667 122.905 121.223 0.025 0.000 2.780 22 L HA -0.083 4.257 4.340 0.000 0.000 0.275 22 L C 0.904 177.794 176.870 0.033 0.000 1.153 22 L CA 0.561 55.402 54.840 0.002 0.000 0.993 22 L CB -0.428 41.618 42.059 -0.021 0.000 1.319 22 L HN 0.325 nan 8.230 nan 0.000 0.479 23 R N 2.006 122.552 120.500 0.077 0.000 1.706 23 R HA -0.358 3.982 4.340 0.000 0.000 0.091 23 R C 1.601 178.003 176.300 0.171 0.000 0.932 23 R CA 2.174 58.378 56.100 0.174 0.000 1.944 23 R CB -1.460 28.884 30.300 0.074 0.000 0.506 23 R HN 0.833 nan 8.270 nan 0.000 0.707 24 E N 0.641 120.895 120.200 0.090 0.000 2.070 24 E HA -0.226 4.124 4.350 0.000 0.000 0.197 24 E C 2.008 178.642 176.600 0.057 0.000 1.004 24 E CA 1.992 58.427 56.400 0.057 0.000 0.805 24 E CB -0.029 29.689 29.700 0.031 0.000 0.744 24 E HN 0.538 nan 8.360 nan 0.000 0.451 25 Q N -0.874 118.972 119.800 0.076 0.000 2.204 25 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 25 Q C 2.005 178.053 176.000 0.080 0.000 0.946 25 Q CA 0.461 56.299 55.803 0.057 0.000 0.859 25 Q CB -0.067 28.703 28.738 0.052 0.000 0.946 25 Q HN 0.293 nan 8.270 nan 0.000 0.474 26 F N 1.954 121.898 119.950 -0.009 0.000 2.026 26 F HA -0.274 4.253 4.527 0.000 0.000 0.296 26 F C 1.600 177.396 175.800 -0.007 0.000 1.133 26 F CA 2.259 60.255 58.000 -0.007 0.000 1.188 26 F CB -0.393 38.603 39.000 -0.006 0.000 0.968 26 F HN 0.139 nan 8.300 nan 0.000 0.476 27 N N 0.867 119.621 118.700 0.091 0.000 2.037 27 N HA -0.245 4.495 4.740 0.000 0.000 0.196 27 N C 1.980 177.415 175.510 -0.125 0.000 1.034 27 N CA 1.831 54.858 53.050 -0.039 0.000 0.861 27 N CB -0.693 37.845 38.487 0.086 0.000 1.039 27 N HN 0.254 nan 8.380 nan 0.000 0.427 28 L N 0.637 121.822 121.223 -0.064 0.000 2.034 28 L HA -0.274 4.066 4.340 0.000 0.000 0.217 28 L C 2.306 179.112 176.870 -0.107 0.000 1.077 28 L CA 1.741 56.541 54.840 -0.067 0.000 0.769 28 L CB -0.761 41.272 42.059 -0.044 0.000 0.890 28 L HN 0.259 nan 8.230 nan 0.000 0.435 29 R N -0.794 119.609 120.500 -0.161 0.000 2.096 29 R HA -0.190 4.149 4.340 0.000 0.000 0.229 29 R C 2.363 178.543 176.300 -0.200 0.000 1.134 29 R CA 1.827 57.818 56.100 -0.181 0.000 0.917 29 R CB -0.302 29.856 30.300 -0.238 0.000 0.832 29 R HN 0.250 nan 8.270 nan 0.000 0.430 30 M N 0.084 119.496 119.600 -0.315 0.000 2.106 30 M HA -0.240 4.240 4.480 0.000 0.000 0.259 30 M C 2.139 178.358 176.300 -0.136 0.000 1.068 30 M CA 1.718 56.872 55.300 -0.244 0.000 1.100 30 M CB -1.290 31.126 32.600 -0.307 0.000 1.351 30 M HN 0.252 nan 8.290 nan 0.000 0.404 31 Q N -0.003 119.725 119.800 -0.119 0.000 2.368 31 Q HA -0.044 4.296 4.340 0.000 0.000 0.210 31 Q C 1.799 177.768 176.000 -0.053 0.000 0.982 31 Q CA 1.675 57.438 55.803 -0.067 0.000 0.884 31 Q CB 0.059 28.766 28.738 -0.052 0.000 0.933 31 Q HN 0.607 nan 8.270 nan 0.000 0.460 32 A N -0.844 121.937 122.820 -0.065 0.000 2.055 32 A HA 0.379 4.699 4.320 0.000 0.000 0.205 32 A C 1.864 179.420 177.584 -0.046 0.000 1.235 32 A CA 0.497 52.507 52.037 -0.046 0.000 0.822 32 A CB -0.109 18.865 19.000 -0.044 0.000 0.903 32 A HN 0.347 nan 8.150 nan 0.000 0.473 33 A N -0.183 122.599 122.820 -0.063 0.000 2.235 33 A HA 0.307 4.627 4.320 0.000 0.000 0.208 33 A C 1.029 178.587 177.584 -0.044 0.000 1.172 33 A CA 1.157 53.160 52.037 -0.055 0.000 0.786 33 A CB -0.346 18.610 19.000 -0.073 0.000 0.804 33 A HN 0.339 nan 8.150 nan 0.000 0.479 34 S N -1.184 114.491 115.700 -0.042 0.000 2.977 34 S HA 0.480 4.950 4.470 0.000 0.000 0.250 34 S C 1.007 175.593 174.600 -0.022 0.000 1.005 34 S CA 0.097 58.279 58.200 -0.030 0.000 1.081 34 S CB 0.132 63.312 63.200 -0.032 0.000 1.018 34 S HN 1.470 nan 8.310 nan 0.000 0.539 35 G N 2.672 111.460 108.800 -0.021 0.000 2.557 35 G HA2 -0.441 3.519 3.960 0.000 0.000 0.292 35 G HA3 -0.441 3.519 3.960 0.000 0.000 0.292 35 G C 0.320 175.212 174.900 -0.013 0.000 1.162 35 G CA 0.924 46.016 45.100 -0.014 0.000 0.964 35 G HN 0.556 nan 8.290 nan 0.000 0.541 36 Q N -0.830 118.964 119.800 -0.009 0.000 2.443 36 Q HA -0.297 4.043 4.340 0.000 0.000 0.445 36 Q C 1.416 177.414 176.000 -0.003 0.000 0.566 36 Q CA 1.771 57.571 55.803 -0.006 0.000 0.976 36 Q CB -1.252 27.480 28.738 -0.010 0.000 2.346 36 Q HN 1.769 nan 8.270 nan 0.000 1.001 37 L N 2.961 124.180 121.223 -0.005 0.000 3.152 37 L HA -0.215 4.125 4.340 0.000 0.000 0.321 37 L C 0.629 177.505 176.870 0.011 0.000 0.979 37 L CA 0.809 55.650 54.840 0.001 0.000 0.936 37 L CB 0.004 42.056 42.059 -0.012 0.000 1.465 37 L HN 0.441 nan 8.230 nan 0.000 0.505 38 Q N 4.421 124.235 119.800 0.024 0.000 2.206 38 Q HA 0.169 4.509 4.340 0.000 0.000 0.265 38 Q C -0.689 175.351 176.000 0.067 0.000 0.866 38 Q CA -0.216 55.606 55.803 0.032 0.000 1.073 38 Q CB 0.594 29.344 28.738 0.021 0.000 1.165 38 Q HN 0.683 nan 8.270 nan 0.000 0.465 39 Q N 1.428 121.282 119.800 0.089 0.000 2.849 39 Q HA 0.179 4.519 4.340 0.000 0.000 0.289 39 Q C 0.553 176.652 176.000 0.165 0.000 1.012 39 Q CA -0.011 55.908 55.803 0.194 0.000 0.899 39 Q CB 1.631 30.440 28.738 0.118 0.000 1.235 39 Q HN 0.424 nan 8.270 nan 0.000 0.457 40 S N 0.470 116.279 115.700 0.183 0.000 2.348 40 S HA -0.266 4.204 4.470 0.000 0.000 0.221 40 S C 1.745 176.419 174.600 0.123 0.000 1.033 40 S CA 1.795 60.060 58.200 0.109 0.000 1.010 40 S CB -0.863 62.385 63.200 0.079 0.000 0.891 40 S HN 0.845 nan 8.310 nan 0.000 0.442 41 H N 0.880 119.947 119.070 -0.005 0.000 2.466 41 H HA -0.046 4.510 4.556 0.000 0.000 0.297 41 H C 1.864 177.191 175.328 -0.002 0.000 1.113 41 H CA 1.118 57.164 56.048 -0.003 0.000 1.273 41 H CB -0.441 29.320 29.762 -0.002 0.000 1.371 41 H HN 0.281 nan 8.280 nan 0.000 0.528 42 L N 0.680 121.633 121.223 -0.449 0.000 1.994 42 L HA -0.123 4.217 4.340 0.000 0.000 0.208 42 L C 2.617 179.396 176.870 -0.152 0.000 1.071 42 L CA 1.420 56.034 54.840 -0.377 0.000 0.745 42 L CB -0.617 41.274 42.059 -0.280 0.000 0.892 42 L HN 0.360 nan 8.230 nan 0.000 0.431 43 L N -1.032 120.142 121.223 -0.082 0.000 2.079 43 L HA -0.253 4.087 4.340 0.000 0.000 0.210 43 L C 2.567 179.419 176.870 -0.030 0.000 1.081 43 L CA 1.107 55.922 54.840 -0.043 0.000 0.752 43 L CB -0.568 41.476 42.059 -0.024 0.000 0.896 43 L HN 0.216 nan 8.230 nan 0.000 0.433 44 K N 0.470 120.859 120.400 -0.018 0.000 1.987 44 K HA -0.158 4.162 4.320 0.000 0.000 0.216 44 K C 1.153 177.745 176.600 -0.014 0.000 1.051 44 K CA 1.413 57.700 56.287 0.000 0.000 0.942 44 K CB -0.290 32.228 32.500 0.031 0.000 0.722 44 K HN 0.269 nan 8.250 nan 0.000 0.444 45 Q N -0.845 118.934 119.800 -0.035 0.000 2.870 45 Q HA 0.084 4.424 4.340 0.000 0.000 0.193 45 Q C 1.088 177.065 176.000 -0.038 0.000 1.148 45 Q CA 0.565 56.345 55.803 -0.038 0.000 1.212 45 Q CB 0.391 29.090 28.738 -0.064 0.000 1.290 45 Q HN 0.100 nan 8.270 nan 0.000 0.686 46 V N -1.731 118.164 119.914 -0.032 0.000 0.481 46 V HA -0.472 3.648 4.120 0.000 0.000 0.092 46 V C 1.840 177.928 176.094 -0.011 0.000 2.400 46 V CA 2.505 64.792 62.300 -0.022 0.000 3.646 46 V CB -1.249 30.556 31.823 -0.028 0.000 0.927 46 V HN 0.778 nan 8.190 nan 0.000 0.973 47 R N -0.297 120.197 120.500 -0.010 0.000 2.082 47 R HA -0.166 4.174 4.340 0.000 0.000 0.234 47 R C 2.303 178.602 176.300 -0.001 0.000 1.136 47 R CA 2.467 58.566 56.100 -0.003 0.000 0.935 47 R CB -0.314 29.984 30.300 -0.003 0.000 0.842 47 R HN 0.616 nan 8.270 nan 0.000 0.430 48 R N 0.272 120.771 120.500 -0.002 0.000 2.105 48 R HA -0.147 4.193 4.340 0.000 0.000 0.239 48 R C 1.909 178.209 176.300 -0.001 0.000 1.135 48 R CA 1.802 57.902 56.100 -0.000 0.000 0.967 48 R CB -0.367 29.934 30.300 0.001 0.000 0.861 48 R HN 0.277 nan 8.270 nan 0.000 0.442 49 D N -0.476 119.922 120.400 -0.003 0.000 2.092 49 D HA -0.149 4.491 4.640 0.000 0.000 0.193 49 D C 1.709 178.009 176.300 -0.001 0.000 0.994 49 D CA 1.379 55.377 54.000 -0.003 0.000 0.828 49 D CB 0.089 40.885 40.800 -0.007 0.000 0.963 49 D HN -0.065 nan 8.370 nan 0.000 0.450 50 V N 0.813 120.727 119.914 0.000 0.000 2.332 50 V HA -0.294 3.826 4.120 0.000 0.000 0.248 50 V C 2.383 178.479 176.094 0.003 0.000 1.055 50 V CA 1.850 64.152 62.300 0.003 0.000 1.038 50 V CB -0.975 30.851 31.823 0.005 0.000 0.651 50 V HN 0.295 nan 8.190 nan 0.000 0.450 51 A N -0.088 122.733 122.820 0.002 0.000 1.842 51 A HA -0.305 4.015 4.320 0.000 0.000 0.217 51 A C 2.359 179.945 177.584 0.002 0.000 1.206 51 A CA 2.390 54.429 52.037 0.003 0.000 0.630 51 A CB -0.743 18.259 19.000 0.003 0.000 0.839 51 A HN 0.460 nan 8.150 nan 0.000 0.447 52 R N -0.910 119.591 120.500 0.002 0.000 2.136 52 R HA -0.200 4.140 4.340 0.000 0.000 0.242 52 R C 2.098 178.399 176.300 0.001 0.000 1.131 52 R CA 2.157 58.258 56.100 0.002 0.000 0.937 52 R CB -0.874 29.427 30.300 0.001 0.000 0.863 52 R HN 0.428 nan 8.270 nan 0.000 0.435 53 V N 1.108 121.023 119.914 0.001 0.000 2.332 53 V HA -0.272 3.848 4.120 0.000 0.000 0.248 53 V C 2.077 178.172 176.094 0.001 0.000 1.055 53 V CA 1.842 64.142 62.300 0.001 0.000 1.038 53 V CB -0.444 31.380 31.823 0.001 0.000 0.651 53 V HN 0.348 nan 8.190 nan 0.000 0.450 54 K N -0.362 120.039 120.400 0.002 0.000 2.439 54 K HA -0.065 4.255 4.320 0.000 0.000 0.197 54 K C 2.088 178.689 176.600 0.002 0.000 1.041 54 K CA 1.315 57.603 56.287 0.002 0.000 0.970 54 K CB -0.151 32.351 32.500 0.003 0.000 0.773 54 K HN 0.564 nan 8.250 nan 0.000 0.479 55 T N 1.295 115.851 114.554 0.002 0.000 2.781 55 T HA -0.003 4.347 4.350 0.000 0.000 0.252 55 T C 1.029 175.729 174.700 0.001 0.000 1.039 55 T CA 0.396 62.497 62.100 0.002 0.000 1.147 55 T CB 0.111 68.980 68.868 0.002 0.000 0.865 55 T HN -0.065 nan 8.240 nan 0.000 0.423 56 L N 1.427 122.651 121.223 0.001 0.000 2.464 56 L HA 0.218 4.558 4.340 0.000 0.000 0.224 56 L C 1.484 178.354 176.870 0.001 0.000 1.219 56 L CA 0.228 55.068 54.840 0.001 0.000 0.831 56 L CB -0.127 41.932 42.059 0.001 0.000 1.284 56 L HN 0.342 nan 8.230 nan 0.000 0.522 57 L N -0.300 120.924 121.223 0.000 0.000 5.308 57 L HA -0.345 3.995 4.340 0.000 0.000 0.421 57 L C 1.399 178.270 176.870 0.000 0.000 0.927 57 L CA 2.091 56.931 54.840 0.000 0.000 1.529 57 L CB -1.197 40.862 42.059 0.000 0.000 1.599 57 L HN 0.956 nan 8.230 nan 0.000 0.629 58 N N 0.304 119.004 118.700 0.001 0.000 2.324 58 N HA -0.091 4.649 4.740 0.000 0.000 0.192 58 N C 1.343 176.853 175.510 0.001 0.000 1.046 58 N CA 1.311 54.361 53.050 0.001 0.000 0.898 58 N CB -0.097 38.391 38.487 0.001 0.000 1.079 58 N HN 0.665 nan 8.380 nan 0.000 0.456 59 E N 1.674 121.874 120.200 0.001 0.000 2.333 59 E HA -0.160 4.190 4.350 0.000 0.000 0.200 59 E C 1.537 178.137 176.600 0.000 0.000 1.010 59 E CA 1.013 57.413 56.400 0.001 0.000 0.841 59 E CB -0.430 29.270 29.700 0.001 0.000 0.757 59 E HN 0.304 nan 8.360 nan 0.000 0.508 60 K N 0.929 121.330 120.400 0.000 0.000 2.103 60 K HA 0.023 4.343 4.320 0.000 0.000 0.207 60 K C 0.904 177.504 176.600 0.000 0.000 1.048 60 K CA 1.146 57.433 56.287 0.000 0.000 0.930 60 K CB -0.606 31.894 32.500 -0.000 0.000 0.716 60 K HN 0.281 nan 8.250 nan 0.000 0.444 61 A N 1.194 124.014 122.820 0.000 0.000 2.770 61 A HA 0.335 4.655 4.320 0.000 0.000 0.292 61 A C 0.828 178.412 177.584 0.000 0.000 1.604 61 A CA 0.814 52.851 52.037 -0.000 0.000 1.271 61 A CB -0.812 18.188 19.000 -0.000 0.000 1.075 61 A HN 0.385 nan 8.150 nan 0.000 0.573 62 G N -0.045 108.755 108.800 -0.000 0.000 4.636 62 G HA2 0.513 4.473 3.960 0.000 0.000 0.212 62 G HA3 0.513 4.473 3.960 0.000 0.000 0.212 62 G C 0.012 174.912 174.900 -0.000 0.000 0.829 62 G CA 0.616 45.716 45.100 0.000 0.000 0.833 62 G HN 1.281 nan 8.290 nan 0.000 0.510 63 A N 0.000 122.820 122.820 -0.000 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486