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 3dvn_1_X DATA FIRST_RESID -1 DATA SEQUENCE SHMQIFVKTL TGKTITLEVE PSDTIENVKA KIQDKEGIPP DQQRLIFAGK DATA SEQUENCE QLEDGRTLSD YNIQKESTLH LVLRL 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 0.000 -1 S C 0.000 174.584 174.600 -0.027 0.000 0.000 -1 S CA 0.000 58.187 58.200 -0.021 0.000 0.000 -1 S CB 0.000 63.189 63.200 -0.018 0.000 0.000 0 H N 1.059 120.110 119.070 -0.032 0.000 2.595 0 H HA 0.954 5.510 4.556 0.000 0.000 0.346 0 H C 0.097 175.394 175.328 -0.051 0.000 1.181 0 H CA -0.229 55.794 56.048 -0.043 0.000 1.242 0 H CB 0.976 30.711 29.762 -0.046 0.000 1.652 0 H HN 1.072 nan 8.280 nan 0.000 0.548 1 M N 0.261 119.822 119.600 -0.065 0.000 2.705 1 M HA 0.502 4.982 4.480 0.000 0.000 0.311 1 M C -0.851 175.374 176.300 -0.126 0.000 1.214 1 M CA -0.802 54.451 55.300 -0.080 0.000 0.920 1 M CB 1.992 34.550 32.600 -0.069 0.000 1.687 1 M HN 0.636 nan 8.290 nan 0.000 0.481 2 Q N 2.572 122.275 119.800 -0.161 0.000 2.267 2 Q HA 0.599 4.939 4.340 0.000 0.000 0.255 2 Q C -0.864 174.882 176.000 -0.424 0.000 0.923 2 Q CA -0.336 55.292 55.803 -0.293 0.000 0.925 2 Q CB 1.516 30.071 28.738 -0.304 0.000 1.195 2 Q HN 0.758 nan 8.270 nan 0.000 0.417 3 I N -1.367 118.899 120.570 -0.507 0.000 2.934 3 I HA 0.635 4.805 4.170 0.000 0.000 0.306 3 I C -1.322 174.413 176.117 -0.637 0.000 1.110 3 I CA -1.154 59.850 61.300 -0.493 0.000 1.019 3 I CB 1.822 39.692 38.000 -0.216 0.000 1.227 3 I HN 0.302 nan 8.210 nan 0.000 0.434 4 F N 2.982 122.922 119.950 -0.016 0.000 2.495 4 F HA 0.691 5.218 4.527 0.000 0.000 0.327 4 F C -0.353 175.422 175.800 -0.042 0.000 1.103 4 F CA -1.065 56.919 58.000 -0.027 0.000 0.949 4 F CB 2.214 41.197 39.000 -0.028 0.000 1.142 4 F HN 0.120 nan 8.300 nan 0.000 0.457 5 V N 3.358 123.347 119.914 0.123 0.000 2.378 5 V HA 0.380 4.500 4.120 0.000 0.000 0.288 5 V C -0.387 175.705 176.094 -0.004 0.000 1.016 5 V CA -1.089 61.233 62.300 0.036 0.000 0.840 5 V CB 1.533 33.369 31.823 0.022 0.000 0.994 5 V HN 0.656 nan 8.190 nan 0.000 0.431 6 K N 2.824 123.158 120.400 -0.111 0.000 2.182 6 K HA 0.656 4.976 4.320 0.000 0.000 0.262 6 K C 0.195 176.756 176.600 -0.064 0.000 0.957 6 K CA -0.510 55.692 56.287 -0.141 0.000 0.842 6 K CB 2.091 34.396 32.500 -0.325 0.000 1.099 6 K HN 0.846 nan 8.250 nan 0.000 0.438 7 T N -0.905 113.642 114.554 -0.010 0.000 2.923 7 T HA 0.205 4.555 4.350 0.000 0.000 0.281 7 T C 1.259 175.987 174.700 0.047 0.000 0.995 7 T CA -0.940 61.178 62.100 0.029 0.000 0.985 7 T CB 0.881 69.761 68.868 0.021 0.000 1.114 7 T HN 0.602 nan 8.240 nan 0.000 0.548 8 L N 1.035 122.292 121.223 0.056 0.000 2.012 8 L HA -0.113 4.227 4.340 0.000 0.000 0.210 8 L C 2.690 179.578 176.870 0.030 0.000 1.073 8 L CA 2.605 57.475 54.840 0.050 0.000 0.748 8 L CB -1.256 40.825 42.059 0.037 0.000 0.891 8 L HN 1.043 nan 8.230 nan 0.000 0.431 9 T N -3.007 111.560 114.554 0.021 0.000 2.918 9 T HA -0.033 4.317 4.350 0.000 0.000 0.271 9 T C 1.549 176.254 174.700 0.009 0.000 1.104 9 T CA 1.191 63.298 62.100 0.013 0.000 1.114 9 T CB -0.619 68.256 68.868 0.011 0.000 0.855 9 T HN 0.842 nan 8.240 nan 0.000 0.518 10 G N 0.828 109.633 108.800 0.008 0.000 2.278 10 G HA2 -0.221 3.739 3.960 0.000 0.000 0.210 10 G HA3 -0.221 3.739 3.960 0.000 0.000 0.210 10 G C 0.035 174.929 174.900 -0.010 0.000 1.000 10 G CA 0.031 45.130 45.100 -0.001 0.000 0.635 10 G HN 0.805 nan 8.290 nan 0.000 0.495 11 K N 1.758 122.156 120.400 -0.004 0.000 2.412 11 K HA 0.444 4.764 4.320 0.000 0.000 0.281 11 K C -0.463 176.134 176.600 -0.004 0.000 1.027 11 K CA 0.601 56.887 56.287 -0.002 0.000 0.989 11 K CB 0.192 32.695 32.500 0.005 0.000 0.935 11 K HN 0.136 nan 8.250 nan 0.000 0.475 12 T N 5.101 119.655 114.554 0.001 0.000 2.824 12 T HA 0.439 4.789 4.350 0.000 0.000 0.280 12 T C -0.149 174.590 174.700 0.065 0.000 0.995 12 T CA -0.590 61.523 62.100 0.022 0.000 1.009 12 T CB 0.681 69.545 68.868 -0.007 0.000 0.955 12 T HN 0.439 nan 8.240 nan 0.000 0.452 13 I N 2.422 123.045 120.570 0.088 0.000 2.378 13 I HA 0.298 4.468 4.170 0.000 0.000 0.291 13 I C 0.327 176.510 176.117 0.111 0.000 0.992 13 I CA -0.620 60.727 61.300 0.078 0.000 1.154 13 I CB 1.772 39.795 38.000 0.037 0.000 1.315 13 I HN 0.490 nan 8.210 nan 0.000 0.448 14 T N 7.363 121.970 114.554 0.090 0.000 2.743 14 T HA 0.582 4.932 4.350 0.000 0.000 0.293 14 T C -0.121 174.536 174.700 -0.072 0.000 0.945 14 T CA -0.311 61.792 62.100 0.005 0.000 1.030 14 T CB 0.381 69.284 68.868 0.059 0.000 0.912 14 T HN 0.265 nan 8.240 nan 0.000 0.483 15 L N 2.756 123.889 121.223 -0.151 0.000 2.333 15 L HA 0.556 4.896 4.340 0.000 0.000 0.269 15 L C 0.159 176.941 176.870 -0.146 0.000 1.010 15 L CA -1.090 53.679 54.840 -0.118 0.000 0.818 15 L CB 1.708 43.709 42.059 -0.097 0.000 1.306 15 L HN 0.456 nan 8.230 nan 0.000 0.430 16 E N 2.957 123.097 120.200 -0.099 0.000 2.114 16 E HA 0.459 4.809 4.350 0.000 0.000 0.266 16 E C -1.087 175.468 176.600 -0.075 0.000 0.896 16 E CA -0.350 55.995 56.400 -0.091 0.000 0.750 16 E CB 2.311 31.972 29.700 -0.065 0.000 1.121 16 E HN 0.371 nan 8.360 nan 0.000 0.413 17 V N -0.470 119.394 119.914 -0.083 0.000 2.925 17 V HA 0.477 4.597 4.120 0.000 0.000 0.311 17 V C -0.116 175.942 176.094 -0.060 0.000 1.104 17 V CA -1.175 61.085 62.300 -0.066 0.000 0.954 17 V CB 2.484 34.266 31.823 -0.070 0.000 1.022 17 V HN 0.296 nan 8.190 nan 0.000 0.427 18 E N 3.421 123.593 120.200 -0.047 0.000 2.354 18 E HA 0.302 4.652 4.350 0.000 0.000 0.269 18 E C -1.968 174.606 176.600 -0.044 0.000 1.036 18 E CA -2.185 54.190 56.400 -0.041 0.000 0.876 18 E CB 1.569 31.250 29.700 -0.032 0.000 1.009 18 E HN 0.530 nan 8.360 nan 0.000 0.416 19 P HA -0.136 nan 4.420 nan 0.000 0.219 19 P C 1.034 178.312 177.300 -0.037 0.000 1.146 19 P CA 1.285 64.359 63.100 -0.043 0.000 0.808 19 P CB 0.238 31.916 31.700 -0.038 0.000 0.779 20 S N -2.858 112.823 115.700 -0.031 0.000 2.593 20 S HA 0.033 4.503 4.470 0.000 0.000 0.217 20 S C 0.749 175.335 174.600 -0.024 0.000 0.966 20 S CA -0.177 58.007 58.200 -0.028 0.000 0.914 20 S CB -0.777 62.409 63.200 -0.024 0.000 0.776 20 S HN -0.000 nan 8.310 nan 0.000 0.523 21 D N 3.511 123.896 120.400 -0.024 0.000 2.382 21 D HA 0.193 4.833 4.640 0.000 0.000 0.240 21 D C 0.617 176.910 176.300 -0.010 0.000 1.146 21 D CA 0.560 54.549 54.000 -0.019 0.000 0.897 21 D CB 1.435 42.221 40.800 -0.024 0.000 1.197 21 D HN 0.486 nan 8.370 nan 0.000 0.432 22 T N -0.729 113.823 114.554 -0.003 0.000 2.849 22 T HA 0.183 4.533 4.350 0.000 0.000 0.284 22 T C 1.804 176.516 174.700 0.021 0.000 1.004 22 T CA -0.873 61.233 62.100 0.010 0.000 1.021 22 T CB 0.810 69.683 68.868 0.009 0.000 1.013 22 T HN 0.146 nan 8.240 nan 0.000 0.527 23 I N 1.022 121.620 120.570 0.048 0.000 2.493 23 I HA -0.053 4.117 4.170 0.000 0.000 0.254 23 I C 3.082 179.217 176.117 0.029 0.000 1.160 23 I CA 1.722 63.052 61.300 0.050 0.000 1.445 23 I CB -2.281 35.775 38.000 0.093 0.000 1.086 23 I HN 1.002 nan 8.210 nan 0.000 0.433 24 E N 1.571 121.787 120.200 0.027 0.000 2.085 24 E HA -0.265 4.085 4.350 0.000 0.000 0.194 24 E C 1.863 178.468 176.600 0.008 0.000 0.994 24 E CA 1.916 58.327 56.400 0.017 0.000 0.801 24 E CB -1.413 28.296 29.700 0.015 0.000 0.743 24 E HN 0.695 nan 8.360 nan 0.000 0.453 25 N N -0.196 118.506 118.700 0.005 0.000 2.120 25 N HA -0.093 4.647 4.740 0.000 0.000 0.188 25 N C 1.997 177.504 175.510 -0.006 0.000 1.024 25 N CA 1.486 54.534 53.050 -0.003 0.000 0.852 25 N CB -0.042 38.441 38.487 -0.007 0.000 1.003 25 N HN 0.285 nan 8.380 nan 0.000 0.424 26 V N 1.592 121.502 119.914 -0.006 0.000 2.295 26 V HA -0.236 3.884 4.120 0.000 0.000 0.246 26 V C 2.058 178.148 176.094 -0.006 0.000 1.049 26 V CA 1.610 63.903 62.300 -0.012 0.000 1.024 26 V CB -0.464 31.350 31.823 -0.015 0.000 0.648 26 V HN 0.274 nan 8.190 nan 0.000 0.447 27 K N 0.311 120.711 120.400 0.001 0.000 2.074 27 K HA -0.209 4.111 4.320 0.000 0.000 0.209 27 K C 2.300 178.902 176.600 0.002 0.000 1.048 27 K CA 1.610 57.900 56.287 0.004 0.000 0.926 27 K CB -0.471 32.035 32.500 0.009 0.000 0.713 27 K HN 0.495 nan 8.250 nan 0.000 0.444 28 A N 1.621 124.441 122.820 0.001 0.000 1.902 28 A HA -0.202 4.118 4.320 0.000 0.000 0.217 28 A C 1.928 179.510 177.584 -0.004 0.000 1.181 28 A CA 1.582 53.618 52.037 -0.001 0.000 0.623 28 A CB -0.272 18.727 19.000 -0.002 0.000 0.818 28 A HN 0.194 nan 8.150 nan 0.000 0.443 29 K N -0.557 119.838 120.400 -0.007 0.000 2.097 29 K HA 0.045 4.365 4.320 0.000 0.000 0.205 29 K C 1.693 178.289 176.600 -0.008 0.000 1.050 29 K CA 1.255 57.535 56.287 -0.011 0.000 0.938 29 K CB -0.265 32.224 32.500 -0.019 0.000 0.718 29 K HN 0.546 nan 8.250 nan 0.000 0.442 30 I N 0.896 121.462 120.570 -0.005 0.000 2.315 30 I HA -0.282 3.888 4.170 0.000 0.000 0.248 30 I C 2.676 178.794 176.117 0.002 0.000 1.117 30 I CA 1.098 62.397 61.300 -0.001 0.000 1.404 30 I CB -0.191 37.810 38.000 0.003 0.000 1.071 30 I HN 0.287 nan 8.210 nan 0.000 0.419 31 Q N 0.924 120.724 119.800 0.001 0.000 2.084 31 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 31 Q C 1.667 177.668 176.000 0.001 0.000 0.978 31 Q CA 1.742 57.546 55.803 0.002 0.000 0.844 31 Q CB 0.090 28.829 28.738 0.002 0.000 0.898 31 Q HN 0.461 nan 8.270 nan 0.000 0.426 32 D N 0.301 120.700 120.400 -0.001 0.000 2.117 32 D HA -0.130 4.510 4.640 0.000 0.000 0.197 32 D C 1.547 177.846 176.300 -0.001 0.000 0.987 32 D CA 1.196 55.196 54.000 -0.002 0.000 0.829 32 D CB 0.024 40.822 40.800 -0.004 0.000 0.961 32 D HN 0.231 nan 8.370 nan 0.000 0.460 33 K N -0.090 120.310 120.400 -0.000 0.000 2.365 33 K HA -0.009 4.311 4.320 0.000 0.000 0.197 33 K C 1.305 177.907 176.600 0.004 0.000 1.042 33 K CA 0.620 56.908 56.287 0.001 0.000 0.987 33 K CB 0.533 33.033 32.500 0.001 0.000 0.779 33 K HN -0.008 nan 8.250 nan 0.000 0.484 34 E N -1.524 118.678 120.200 0.004 0.000 2.441 34 E HA 0.091 4.441 4.350 0.000 0.000 0.212 34 E C 0.921 177.524 176.600 0.005 0.000 0.840 34 E CA 0.670 57.074 56.400 0.006 0.000 1.143 34 E CB 1.421 31.125 29.700 0.007 0.000 1.153 34 E HN 0.301 nan 8.360 nan 0.000 0.539 35 G N 1.662 110.464 108.800 0.004 0.000 2.157 35 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 35 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 35 G C 0.180 175.083 174.900 0.005 0.000 0.982 35 G CA 0.063 45.165 45.100 0.004 0.000 0.650 35 G HN 0.139 nan 8.290 nan 0.000 0.527 36 I N 2.752 123.326 120.570 0.006 0.000 2.322 36 I HA 0.255 4.425 4.170 0.000 0.000 0.292 36 I C -1.650 174.471 176.117 0.007 0.000 1.060 36 I CA -2.844 58.461 61.300 0.007 0.000 1.309 36 I CB 0.139 38.144 38.000 0.009 0.000 1.415 36 I HN -0.059 nan 8.210 nan 0.000 0.492 37 P HA 0.095 nan 4.420 nan 0.000 0.266 37 P C -2.159 175.146 177.300 0.007 0.000 1.195 37 P CA -1.032 62.072 63.100 0.006 0.000 0.768 37 P CB 0.110 31.814 31.700 0.006 0.000 0.838 38 P HA -0.161 nan 4.420 nan 0.000 0.217 38 P C 1.168 178.474 177.300 0.010 0.000 1.150 38 P CA 1.473 64.579 63.100 0.009 0.000 0.832 38 P CB -0.198 31.507 31.700 0.008 0.000 0.787 39 D N -0.301 120.104 120.400 0.009 0.000 2.310 39 D HA -0.185 4.455 4.640 0.000 0.000 0.212 39 D C 1.490 177.796 176.300 0.010 0.000 0.965 39 D CA 1.088 55.094 54.000 0.010 0.000 0.879 39 D CB -0.675 40.131 40.800 0.009 0.000 0.921 39 D HN 0.272 nan 8.370 nan 0.000 0.510 40 Q N -0.410 119.395 119.800 0.010 0.000 2.356 40 Q HA 0.106 4.446 4.340 0.000 0.000 0.205 40 Q C 0.379 176.386 176.000 0.012 0.000 0.901 40 Q CA -0.013 55.796 55.803 0.010 0.000 0.938 40 Q CB 0.578 29.321 28.738 0.009 0.000 1.081 40 Q HN 0.414 nan 8.270 nan 0.000 0.517 41 Q N 0.898 120.705 119.800 0.012 0.000 2.259 41 Q HA 0.344 4.684 4.340 0.000 0.000 0.249 41 Q C -0.499 175.511 176.000 0.016 0.000 0.914 41 Q CA 0.010 55.822 55.803 0.015 0.000 0.904 41 Q CB 1.302 30.048 28.738 0.014 0.000 1.213 41 Q HN -0.024 nan 8.270 nan 0.000 0.428 42 R N 2.807 123.318 120.500 0.018 0.000 2.514 42 R HA 0.414 4.754 4.340 0.000 0.000 0.296 42 R C -1.599 174.714 176.300 0.023 0.000 1.012 42 R CA -0.416 55.694 56.100 0.017 0.000 0.897 42 R CB 0.889 31.198 30.300 0.014 0.000 1.184 42 R HN 0.592 nan 8.270 nan 0.000 0.440 43 L N 5.525 126.757 121.223 0.015 0.000 2.309 43 L HA 0.550 4.890 4.340 0.000 0.000 0.282 43 L C -0.315 176.562 176.870 0.011 0.000 1.036 43 L CA -0.954 53.900 54.840 0.023 0.000 0.806 43 L CB 1.736 43.800 42.059 0.010 0.000 1.220 43 L HN 0.464 nan 8.230 nan 0.000 0.429 44 I N 3.270 123.876 120.570 0.061 0.000 2.418 44 I HA 0.351 4.521 4.170 0.000 0.000 0.287 44 I C -0.908 175.296 176.117 0.145 0.000 1.008 44 I CA -0.317 61.012 61.300 0.048 0.000 1.104 44 I CB 1.776 39.788 38.000 0.021 0.000 1.264 44 I HN 0.379 nan 8.210 nan 0.000 0.438 45 F N 5.260 125.150 119.950 -0.101 0.000 2.529 45 F HA 0.664 5.191 4.527 -0.000 0.000 0.320 45 F C 0.846 176.615 175.800 -0.052 0.000 1.118 45 F CA -0.483 57.483 58.000 -0.057 0.000 0.915 45 F CB 1.841 40.786 39.000 -0.091 0.000 1.161 45 F HN 0.711 nan 8.300 nan 0.000 0.445 46 A N 3.925 126.263 122.820 -0.804 0.000 2.704 46 A HA 0.099 4.419 4.320 0.000 0.000 0.299 46 A C 1.609 179.036 177.584 -0.262 0.000 1.507 46 A CA 1.624 53.311 52.037 -0.584 0.000 0.776 46 A CB -2.152 16.454 19.000 -0.657 0.000 1.027 46 A HN 2.647 nan 8.150 nan 0.000 0.475 47 G N -2.344 106.334 108.800 -0.203 0.000 2.199 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 47 G C 0.079 174.927 174.900 -0.088 0.000 0.982 47 G CA 0.981 46.000 45.100 -0.135 0.000 0.632 47 G HN 1.194 nan 8.290 nan 0.000 0.529 48 K N 0.380 120.734 120.400 -0.077 0.000 2.208 48 K HA 0.528 4.848 4.320 0.000 0.000 0.247 48 K C -0.081 176.473 176.600 -0.077 0.000 0.953 48 K CA -0.789 55.468 56.287 -0.050 0.000 0.837 48 K CB 1.623 34.117 32.500 -0.010 0.000 1.131 48 K HN 0.325 nan 8.250 nan 0.000 0.431 49 Q N 2.262 122.027 119.800 -0.058 0.000 2.261 49 Q HA 0.262 4.602 4.340 0.000 0.000 0.252 49 Q C -0.788 175.133 176.000 -0.133 0.000 0.915 49 Q CA -0.417 55.346 55.803 -0.068 0.000 0.915 49 Q CB 0.672 29.398 28.738 -0.020 0.000 1.204 49 Q HN 0.466 nan 8.270 nan 0.000 0.421 50 L N 3.376 124.483 121.223 -0.193 0.000 2.326 50 L HA 0.353 4.693 4.340 0.000 0.000 0.278 50 L C 0.087 176.980 176.870 0.039 0.000 1.092 50 L CA -0.317 54.352 54.840 -0.285 0.000 0.810 50 L CB 0.963 42.820 42.059 -0.337 0.000 1.153 50 L HN 0.588 nan 8.230 nan 0.000 0.439 51 E N 1.492 121.842 120.200 0.250 0.000 2.249 51 E HA 0.057 4.407 4.350 0.000 0.000 0.280 51 E C -0.162 176.530 176.600 0.153 0.000 1.016 51 E CA -0.702 55.808 56.400 0.183 0.000 0.830 51 E CB 1.647 31.458 29.700 0.185 0.000 1.081 51 E HN 0.495 nan 8.360 nan 0.000 0.395 52 D N 2.643 123.095 120.400 0.088 0.000 2.133 52 D HA -0.136 4.505 4.640 0.000 0.000 0.195 52 D C 1.769 178.102 176.300 0.055 0.000 0.997 52 D CA 1.328 55.366 54.000 0.062 0.000 0.840 52 D CB -0.154 40.670 40.800 0.040 0.000 0.947 52 D HN 0.705 nan 8.370 nan 0.000 0.452 53 G N -0.123 108.704 108.800 0.045 0.000 2.744 53 G HA2 -0.096 3.864 3.960 0.000 0.000 0.211 53 G HA3 -0.096 3.864 3.960 0.000 0.000 0.211 53 G C 0.880 175.788 174.900 0.012 0.000 1.143 53 G CA -0.085 45.029 45.100 0.023 0.000 0.788 53 G HN 0.133 nan 8.290 nan 0.000 0.534 54 R N 0.158 120.676 120.500 0.030 0.000 2.543 54 R HA 0.464 4.804 4.340 0.000 0.000 0.268 54 R C 0.297 176.600 176.300 0.005 0.000 1.067 54 R CA -0.112 55.973 56.100 -0.026 0.000 1.142 54 R CB 0.784 31.012 30.300 -0.119 0.000 1.110 54 R HN 0.214 nan 8.270 nan 0.000 0.549 55 T N -1.796 112.727 114.554 -0.052 0.000 2.944 55 T HA 0.261 4.611 4.350 0.000 0.000 0.284 55 T C 1.610 176.315 174.700 0.007 0.000 1.010 55 T CA -0.919 61.169 62.100 -0.020 0.000 1.025 55 T CB 0.807 69.651 68.868 -0.041 0.000 1.079 55 T HN 0.436 nan 8.240 nan 0.000 0.516 56 L N 1.196 122.424 121.223 0.008 0.000 2.127 56 L HA -0.122 4.218 4.340 0.000 0.000 0.211 56 L C 3.009 179.860 176.870 -0.031 0.000 1.089 56 L CA 1.684 56.517 54.840 -0.011 0.000 0.757 56 L CB -0.864 41.157 42.059 -0.063 0.000 0.899 56 L HN 0.939 nan 8.230 nan 0.000 0.434 57 S N -1.719 113.956 115.700 -0.042 0.000 2.436 57 S HA -0.129 4.341 4.470 0.000 0.000 0.228 57 S C 1.513 176.077 174.600 -0.060 0.000 1.014 57 S CA 0.672 58.845 58.200 -0.044 0.000 0.950 57 S CB -0.226 62.950 63.200 -0.040 0.000 0.784 57 S HN 0.348 nan 8.310 nan 0.000 0.504 58 D N 1.059 121.388 120.400 -0.119 0.000 2.144 58 D HA -0.063 4.577 4.640 0.000 0.000 0.199 58 D C 0.886 177.043 176.300 -0.240 0.000 0.984 58 D CA 1.193 55.053 54.000 -0.233 0.000 0.834 58 D CB -0.291 40.270 40.800 -0.398 0.000 0.955 58 D HN 0.628 nan 8.370 nan 0.000 0.465 59 Y N -0.119 120.174 120.300 -0.010 0.000 2.493 59 Y HA 0.049 4.599 4.550 0.000 0.000 0.275 59 Y C 0.614 176.538 175.900 0.040 0.000 1.183 59 Y CA -0.475 57.643 58.100 0.030 0.000 1.258 59 Y CB 0.113 38.581 38.460 0.013 0.000 1.108 59 Y HN -0.160 nan 8.280 nan 0.000 0.521 60 N N 1.143 119.906 118.700 0.105 0.000 2.721 60 N HA -0.246 4.494 4.740 0.000 0.000 0.249 60 N C -0.778 174.732 175.510 -0.001 0.000 1.072 60 N CA 0.338 53.438 53.050 0.083 0.000 0.710 60 N CB -1.474 37.105 38.487 0.153 0.000 0.993 60 N HN 0.405 nan 8.380 nan 0.000 0.547 61 I N 0.722 121.169 120.570 -0.206 0.000 2.471 61 I HA 0.039 4.209 4.170 0.000 0.000 0.286 61 I C 1.025 177.035 176.117 -0.179 0.000 1.079 61 I CA 0.141 61.170 61.300 -0.453 0.000 1.398 61 I CB 0.690 38.356 38.000 -0.557 0.000 1.403 61 I HN 0.187 nan 8.210 nan 0.000 0.530 62 Q N 5.312 125.052 119.800 -0.099 0.000 2.712 62 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 62 Q C -0.594 175.397 176.000 -0.015 0.000 1.062 62 Q CA -1.122 54.669 55.803 -0.020 0.000 0.888 62 Q CB 1.272 30.037 28.738 0.043 0.000 1.374 62 Q HN 0.410 nan 8.270 nan 0.000 0.498 63 K N 1.856 122.258 120.400 0.003 0.000 2.453 63 K HA -0.043 4.277 4.320 0.000 0.000 0.280 63 K C -0.146 176.480 176.600 0.044 0.000 1.045 63 K CA 0.573 56.861 56.287 0.001 0.000 1.059 63 K CB 0.214 32.720 32.500 0.011 0.000 0.901 63 K HN 0.480 nan 8.250 nan 0.000 0.475 64 E N -0.386 119.822 120.200 0.013 0.000 3.628 64 E HA -0.190 4.160 4.350 0.000 0.000 0.309 64 E C -0.627 176.143 176.600 0.283 0.000 0.839 64 E CA 0.467 56.962 56.400 0.159 0.000 1.123 64 E CB -1.337 28.526 29.700 0.273 0.000 1.568 64 E HN 0.599 nan 8.360 nan 0.000 0.440 65 S N 0.776 116.572 115.700 0.160 0.000 2.566 65 S HA 0.181 4.651 4.470 0.000 0.000 0.280 65 S C 0.391 175.163 174.600 0.287 0.000 1.343 65 S CA 0.377 58.716 58.200 0.232 0.000 1.036 65 S CB 0.997 64.278 63.200 0.135 0.000 0.866 65 S HN 0.175 nan 8.310 nan 0.000 0.526 66 T N 3.397 118.163 114.554 0.354 0.000 2.779 66 T HA 0.514 4.864 4.350 0.000 0.000 0.280 66 T C -0.264 174.629 174.700 0.322 0.000 0.987 66 T CA -0.532 61.741 62.100 0.288 0.000 0.966 66 T CB 0.441 69.413 68.868 0.173 0.000 0.933 66 T HN 0.328 nan 8.240 nan 0.000 0.442 67 L N 2.902 124.244 121.223 0.199 0.000 2.352 67 L HA 0.555 4.895 4.340 0.000 0.000 0.269 67 L C 0.336 177.245 176.870 0.065 0.000 1.034 67 L CA -1.166 53.805 54.840 0.219 0.000 0.806 67 L CB 1.076 43.207 42.059 0.121 0.000 1.244 67 L HN 0.551 nan 8.230 nan 0.000 0.447 68 H N 1.917 121.040 119.070 0.089 0.000 2.492 68 H HA 0.398 4.955 4.556 0.000 0.000 0.345 68 H C -1.081 174.267 175.328 0.034 0.000 1.136 68 H CA -0.780 55.298 56.048 0.051 0.000 1.202 68 H CB 2.949 32.728 29.762 0.029 0.000 1.524 68 H HN 0.204 nan 8.280 nan 0.000 0.506 69 L N 3.749 125.042 121.223 0.116 0.000 2.305 69 L HA 0.322 4.662 4.340 0.000 0.000 0.284 69 L C -1.147 175.764 176.870 0.068 0.000 1.013 69 L CA -0.557 54.326 54.840 0.071 0.000 0.819 69 L CB 1.149 43.232 42.059 0.040 0.000 1.227 69 L HN 0.299 nan 8.230 nan 0.000 0.417 70 V N 6.352 126.297 119.914 0.052 0.000 2.448 70 V HA 0.449 4.569 4.120 0.000 0.000 0.295 70 V C 0.096 176.205 176.094 0.025 0.000 1.025 70 V CA -0.655 61.667 62.300 0.037 0.000 0.859 70 V CB 1.602 33.442 31.823 0.029 0.000 0.988 70 V HN 0.639 nan 8.190 nan 0.000 0.431 71 L N 4.749 125.985 121.223 0.021 0.000 2.399 71 L HA 0.620 4.960 4.340 0.000 0.000 0.266 71 L C 0.390 177.268 176.870 0.013 0.000 1.114 71 L CA -0.704 54.145 54.840 0.016 0.000 0.804 71 L CB 0.570 42.638 42.059 0.015 0.000 1.146 71 L HN 0.423 nan 8.230 nan 0.000 0.451 72 R N 2.578 123.084 120.500 0.011 0.000 2.312 72 R HA 0.804 5.144 4.340 0.000 0.000 0.311 72 R C -0.706 175.598 176.300 0.008 0.000 1.004 72 R CA -0.484 55.621 56.100 0.009 0.000 0.902 72 R CB 1.354 31.660 30.300 0.009 0.000 1.073 72 R HN 0.566 nan 8.270 nan 0.000 0.457 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.006 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502