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 2bsk_1_E DATA FIRST_RESID 13 DATA SEQUENCE QFKEFLGTYN KLTETcFLDc VKDFTTREVK PEETTcSEHc LQKYLKMTQR DATA SEQUENCE ISMRFQEYHI QQN 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 176.136 176.000 0.226 0.000 1.003 13 Q CA 0.000 55.883 55.803 0.134 0.000 1.022 13 Q CB 0.000 28.795 28.738 0.094 0.000 1.108 14 F N 0.336 120.319 119.950 0.055 0.000 2.706 14 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 14 F C 1.297 177.165 175.800 0.113 0.000 1.096 14 F CA 0.254 58.303 58.000 0.083 0.000 1.219 14 F CB 1.021 40.057 39.000 0.060 0.000 1.051 14 F HN 0.429 nan 8.300 nan 0.000 0.568 15 K N 0.650 121.101 120.400 0.086 0.000 2.505 15 K HA -0.056 4.264 4.320 -0.000 0.000 0.192 15 K C 1.599 178.179 176.600 -0.034 0.000 1.025 15 K CA 0.486 56.770 56.287 -0.005 0.000 1.086 15 K CB 0.120 32.641 32.500 0.036 0.000 0.840 15 K HN 0.460 nan 8.250 nan 0.000 0.514 16 E N 0.154 120.346 120.200 -0.013 0.000 2.099 16 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 16 E C 1.574 178.164 176.600 -0.017 0.000 0.962 16 E CA 0.221 56.624 56.400 0.004 0.000 0.826 16 E CB -0.024 29.708 29.700 0.054 0.000 0.788 16 E HN 0.217 nan 8.360 nan 0.000 0.461 17 F N 1.765 121.600 119.950 -0.191 0.000 2.134 17 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 17 F C 1.793 177.482 175.800 -0.185 0.000 1.097 17 F CA 1.319 59.197 58.000 -0.203 0.000 1.264 17 F CB -0.120 38.685 39.000 -0.325 0.000 1.001 17 F HN 0.023 nan 8.300 nan 0.000 0.479 18 L N -0.288 120.687 121.223 -0.413 0.000 2.027 18 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 18 L C 2.805 179.551 176.870 -0.208 0.000 1.074 18 L CA 1.305 55.943 54.840 -0.336 0.000 0.745 18 L CB -1.601 40.331 42.059 -0.211 0.000 0.898 18 L HN 0.335 nan 8.230 nan 0.000 0.433 19 G N -0.574 108.129 108.800 -0.162 0.000 2.446 19 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 19 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 19 G C 1.531 176.337 174.900 -0.156 0.000 1.168 19 G CA 1.340 46.364 45.100 -0.126 0.000 0.771 19 G HN 0.282 nan 8.290 nan 0.000 0.551 20 T N -0.101 114.359 114.554 -0.155 0.000 2.881 20 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 20 T C 1.929 176.493 174.700 -0.227 0.000 1.068 20 T CA 1.293 63.309 62.100 -0.139 0.000 1.131 20 T CB -0.258 68.570 68.868 -0.066 0.000 0.871 20 T HN 0.406 nan 8.240 nan 0.000 0.479 21 Y N 2.648 122.659 120.300 -0.481 0.000 2.263 21 Y HA -0.026 4.524 4.550 -0.000 0.000 0.292 21 Y C 2.043 177.744 175.900 -0.331 0.000 1.130 21 Y CA 0.727 58.514 58.100 -0.523 0.000 1.179 21 Y CB -0.513 37.496 38.460 -0.752 0.000 0.998 21 Y HN 0.124 nan 8.280 nan 0.000 0.532 22 N N 0.579 118.981 118.700 -0.497 0.000 2.135 22 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 22 N C 1.836 177.137 175.510 -0.348 0.000 1.027 22 N CA 1.358 54.123 53.050 -0.475 0.000 0.849 22 N CB -0.438 37.881 38.487 -0.279 0.000 1.002 22 N HN 0.214 nan 8.380 nan 0.000 0.425 23 K N 1.648 121.895 120.400 -0.255 0.000 2.089 23 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 23 K C 1.944 178.387 176.600 -0.262 0.000 1.048 23 K CA 0.959 57.132 56.287 -0.190 0.000 0.926 23 K CB -0.595 31.831 32.500 -0.123 0.000 0.714 23 K HN 0.131 nan 8.250 nan 0.000 0.448 24 L N 0.363 121.348 121.223 -0.396 0.000 1.973 24 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 24 L C 1.867 178.518 176.870 -0.365 0.000 1.073 24 L CA 2.468 56.987 54.840 -0.534 0.000 0.746 24 L CB -1.374 40.331 42.059 -0.589 0.000 0.891 24 L HN 0.295 nan 8.230 nan 0.000 0.433 25 T N -0.118 114.195 114.554 -0.402 0.000 2.653 25 T HA -0.312 4.038 4.350 -0.000 0.000 0.268 25 T C 1.659 176.267 174.700 -0.153 0.000 1.035 25 T CA 1.948 63.865 62.100 -0.305 0.000 1.154 25 T CB -0.396 68.198 68.868 -0.456 0.000 0.862 25 T HN 0.619 nan 8.240 nan 0.000 0.441 26 E N 0.452 120.553 120.200 -0.166 0.000 2.013 26 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 26 E C 2.218 178.843 176.600 0.041 0.000 1.018 26 E CA 1.950 58.325 56.400 -0.043 0.000 0.834 26 E CB -0.402 29.255 29.700 -0.073 0.000 0.770 26 E HN 0.388 nan 8.360 nan 0.000 0.459 27 T N 0.562 115.095 114.554 -0.035 0.000 2.536 27 T HA -0.309 4.041 4.350 -0.000 0.000 0.263 27 T C 2.027 176.733 174.700 0.009 0.000 1.115 27 T CA 1.895 63.986 62.100 -0.015 0.000 1.180 27 T CB -0.937 67.898 68.868 -0.056 0.000 0.864 27 T HN 0.410 nan 8.240 nan 0.000 0.419 28 c N 0.613 119.202 118.600 -0.018 0.000 2.396 28 c HA -0.117 4.453 4.570 -0.000 0.000 0.277 28 c C 2.331 176.450 174.090 0.048 0.000 1.231 28 c CA 0.542 56.876 56.329 0.008 0.000 1.775 28 c CB -1.612 40.892 42.510 -0.009 0.000 2.036 28 c HN 0.597 nan 8.230 nan 0.000 0.484 29 F N 1.206 121.119 119.950 -0.062 0.000 2.102 29 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 29 F C 2.111 177.903 175.800 -0.014 0.000 1.105 29 F CA 1.465 59.442 58.000 -0.038 0.000 1.239 29 F CB -0.672 38.308 39.000 -0.033 0.000 0.991 29 F HN 0.112 nan 8.300 nan 0.000 0.474 30 L N 0.135 121.353 121.223 -0.009 0.000 1.971 30 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 30 L C 2.260 179.051 176.870 -0.132 0.000 1.072 30 L CA 1.966 56.751 54.840 -0.093 0.000 0.758 30 L CB -0.853 41.214 42.059 0.014 0.000 0.889 30 L HN 0.115 nan 8.230 nan 0.000 0.433 31 D N -1.311 119.046 120.400 -0.072 0.000 2.224 31 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 31 D C 2.114 178.358 176.300 -0.093 0.000 0.965 31 D CA 1.107 55.070 54.000 -0.062 0.000 0.852 31 D CB -0.048 40.741 40.800 -0.018 0.000 0.947 31 D HN 0.402 nan 8.370 nan 0.000 0.494 32 c N 0.226 118.754 118.600 -0.120 0.000 2.558 32 c HA 0.132 4.702 4.570 -0.000 0.000 0.288 32 c C 1.057 175.019 174.090 -0.214 0.000 1.338 32 c CA -0.257 55.995 56.329 -0.129 0.000 1.760 32 c CB 0.488 42.951 42.510 -0.077 0.000 2.159 32 c HN -0.034 nan 8.230 nan 0.000 0.518 33 V N 3.107 122.803 119.914 -0.362 0.000 2.304 33 V HA 0.260 4.380 4.120 -0.000 0.000 0.262 33 V C -0.384 175.373 176.094 -0.562 0.000 1.061 33 V CA 0.183 62.177 62.300 -0.509 0.000 0.872 33 V CB -0.217 31.182 31.823 -0.707 0.000 1.077 33 V HN 0.421 nan 8.190 nan 0.000 0.480 34 K N 3.419 123.572 120.400 -0.412 0.000 2.259 34 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 34 K C -1.113 175.297 176.600 -0.317 0.000 0.936 34 K CA -0.911 55.205 56.287 -0.286 0.000 0.810 34 K CB 1.685 34.097 32.500 -0.147 0.000 1.143 34 K HN 0.626 nan 8.250 nan 0.000 0.427 35 D N 1.751 122.060 120.400 -0.152 0.000 5.148 35 D HA -0.161 4.479 4.640 -0.000 0.000 0.234 35 D C -1.186 175.011 176.300 -0.172 0.000 1.348 35 D CA 0.854 54.834 54.000 -0.033 0.000 1.228 35 D CB -0.490 40.279 40.800 -0.052 0.000 0.664 35 D HN 0.284 nan 8.370 nan 0.000 0.328 36 F N 1.302 121.239 119.950 -0.022 0.000 2.361 36 F HA 0.353 4.880 4.527 -0.000 0.000 0.364 36 F C 1.730 177.529 175.800 -0.001 0.000 1.117 36 F CA -0.442 57.555 58.000 -0.005 0.000 1.071 36 F CB 1.729 40.735 39.000 0.010 0.000 1.188 36 F HN 0.104 nan 8.300 nan 0.000 0.464 37 T N -0.473 114.151 114.554 0.118 0.000 3.028 37 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 37 T C 0.564 175.305 174.700 0.068 0.000 0.979 37 T CA 0.385 62.532 62.100 0.077 0.000 1.004 37 T CB 0.514 69.402 68.868 0.034 0.000 1.120 37 T HN 0.542 nan 8.240 nan 0.000 0.482 38 T N 1.409 115.998 114.554 0.058 0.000 2.907 38 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 38 T C -0.613 174.129 174.700 0.069 0.000 1.066 38 T CA -0.993 61.137 62.100 0.050 0.000 1.012 38 T CB 1.417 70.300 68.868 0.025 0.000 1.184 38 T HN 0.204 nan 8.240 nan 0.000 0.522 39 R N 1.636 122.172 120.500 0.060 0.000 2.978 39 R HA 0.423 4.763 4.340 -0.000 0.000 0.298 39 R C -0.719 175.611 176.300 0.050 0.000 1.296 39 R CA -0.493 55.649 56.100 0.070 0.000 1.181 39 R CB 0.083 30.419 30.300 0.060 0.000 1.348 39 R HN 0.270 nan 8.270 nan 0.000 0.585 40 E N 1.145 121.366 120.200 0.035 0.000 2.287 40 E HA 0.131 4.480 4.350 -0.000 0.000 0.274 40 E C -0.549 176.053 176.600 0.004 0.000 0.896 40 E CA -0.868 55.544 56.400 0.021 0.000 0.788 40 E CB 2.469 32.177 29.700 0.013 0.000 1.244 40 E HN 0.039 nan 8.360 nan 0.000 0.408 41 V N 2.374 122.289 119.914 0.002 0.000 2.752 41 V HA -0.115 4.005 4.120 -0.000 0.000 0.306 41 V C 0.982 177.056 176.094 -0.034 0.000 1.099 41 V CA 0.538 62.825 62.300 -0.022 0.000 1.240 41 V CB -0.036 31.780 31.823 -0.012 0.000 0.887 41 V HN 0.511 nan 8.190 nan 0.000 0.499 42 K N 7.304 127.670 120.400 -0.057 0.000 2.218 42 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 42 K C -1.201 175.368 176.600 -0.052 0.000 1.022 42 K CA -1.692 54.563 56.287 -0.053 0.000 0.946 42 K CB 1.271 33.730 32.500 -0.070 0.000 1.000 42 K HN 0.430 nan 8.250 nan 0.000 0.468 43 P HA -0.261 nan 4.420 nan 0.000 0.215 43 P C 1.139 178.404 177.300 -0.057 0.000 1.157 43 P CA 2.033 65.107 63.100 -0.044 0.000 0.874 43 P CB 0.025 31.705 31.700 -0.033 0.000 0.790 44 E N 1.292 121.458 120.200 -0.056 0.000 2.086 44 E HA -0.282 4.067 4.350 -0.000 0.000 0.205 44 E C 1.934 178.487 176.600 -0.078 0.000 1.027 44 E CA 2.171 58.533 56.400 -0.062 0.000 0.830 44 E CB -1.690 27.976 29.700 -0.056 0.000 0.751 44 E HN 0.557 nan 8.360 nan 0.000 0.456 45 E N -0.505 119.644 120.200 -0.085 0.000 2.107 45 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 45 E C 2.512 179.061 176.600 -0.085 0.000 0.982 45 E CA 1.118 57.461 56.400 -0.095 0.000 0.809 45 E CB -0.193 29.436 29.700 -0.118 0.000 0.756 45 E HN 0.520 nan 8.360 nan 0.000 0.459 46 T N 0.964 115.474 114.554 -0.074 0.000 2.653 46 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 46 T C 2.282 176.925 174.700 -0.094 0.000 1.035 46 T CA 2.235 64.297 62.100 -0.064 0.000 1.154 46 T CB -0.635 68.202 68.868 -0.051 0.000 0.862 46 T HN 0.453 nan 8.240 nan 0.000 0.441 47 T N -0.299 114.170 114.554 -0.142 0.000 2.812 47 T HA -0.133 4.217 4.350 -0.000 0.000 0.264 47 T C 2.262 176.766 174.700 -0.326 0.000 1.042 47 T CA 1.211 63.149 62.100 -0.271 0.000 1.140 47 T CB -1.328 67.353 68.868 -0.311 0.000 0.870 47 T HN 0.480 nan 8.240 nan 0.000 0.445 48 c N 2.510 120.994 118.600 -0.194 0.000 2.363 48 c HA -0.198 4.372 4.570 -0.000 0.000 0.274 48 c C 3.305 177.366 174.090 -0.048 0.000 1.183 48 c CA 2.260 58.527 56.329 -0.103 0.000 1.771 48 c CB -1.550 40.916 42.510 -0.073 0.000 2.059 48 c HN 0.836 nan 8.230 nan 0.000 0.455 49 S N 0.181 115.854 115.700 -0.045 0.000 2.383 49 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 49 S C 1.584 176.194 174.600 0.017 0.000 1.026 49 S CA 1.636 59.834 58.200 -0.004 0.000 0.981 49 S CB -0.725 62.478 63.200 0.005 0.000 0.818 49 S HN 0.824 nan 8.310 nan 0.000 0.472 50 E N 1.196 121.386 120.200 -0.018 0.000 2.038 50 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 50 E C 2.106 178.781 176.600 0.125 0.000 1.000 50 E CA 1.707 58.120 56.400 0.022 0.000 0.803 50 E CB -0.417 29.261 29.700 -0.038 0.000 0.750 50 E HN 0.748 nan 8.360 nan 0.000 0.448 51 H N -0.280 118.808 119.070 0.030 0.000 2.293 51 H HA -0.152 4.403 4.556 -0.000 0.000 0.300 51 H C 2.548 177.906 175.328 0.050 0.000 1.082 51 H CA 0.879 56.949 56.048 0.035 0.000 1.308 51 H CB -0.282 29.495 29.762 0.025 0.000 1.375 51 H HN 0.288 nan 8.280 nan 0.000 0.495 52 c N 1.166 119.873 118.600 0.177 0.000 2.397 52 c HA -0.177 4.393 4.570 -0.000 0.000 0.282 52 c C 2.632 176.807 174.090 0.141 0.000 1.252 52 c CA 1.149 57.556 56.329 0.129 0.000 1.811 52 c CB -1.346 41.208 42.510 0.074 0.000 2.027 52 c HN 0.485 nan 8.230 nan 0.000 0.503 53 L N 1.139 122.438 121.223 0.127 0.000 2.049 53 L HA 0.113 4.453 4.340 -0.000 0.000 0.203 53 L C 2.830 179.799 176.870 0.166 0.000 1.074 53 L CA 2.943 57.859 54.840 0.126 0.000 0.749 53 L CB -1.401 40.720 42.059 0.103 0.000 0.907 53 L HN 0.462 nan 8.230 nan 0.000 0.439 54 Q N 0.255 120.140 119.800 0.143 0.000 1.993 54 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 54 Q C 2.361 178.424 176.000 0.105 0.000 0.984 54 Q CA 2.312 58.182 55.803 0.113 0.000 0.837 54 Q CB -1.072 27.714 28.738 0.080 0.000 0.902 54 Q HN 0.542 nan 8.270 nan 0.000 0.423 55 K N -0.473 119.985 120.400 0.096 0.000 1.990 55 K HA -0.238 4.082 4.320 -0.000 0.000 0.225 55 K C 1.865 178.520 176.600 0.092 0.000 1.053 55 K CA 2.295 58.625 56.287 0.071 0.000 0.982 55 K CB -1.203 31.343 32.500 0.077 0.000 0.734 55 K HN 0.616 nan 8.250 nan 0.000 0.448 56 Y N 0.163 120.479 120.300 0.027 0.000 2.132 56 Y HA -0.314 4.235 4.550 -0.000 0.000 0.280 56 Y C 1.943 177.859 175.900 0.027 0.000 1.193 56 Y CA 2.001 60.115 58.100 0.023 0.000 1.157 56 Y CB -0.349 38.125 38.460 0.023 0.000 0.966 56 Y HN 0.258 nan 8.280 nan 0.000 0.511 57 L N 1.122 122.513 121.223 0.279 0.000 1.976 57 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 57 L C 2.710 179.612 176.870 0.053 0.000 1.071 57 L CA 2.936 57.897 54.840 0.202 0.000 0.746 57 L CB -1.531 40.642 42.059 0.190 0.000 0.890 57 L HN 0.276 nan 8.230 nan 0.000 0.432 58 K N -0.481 119.941 120.400 0.038 0.000 2.034 58 K HA -0.305 4.015 4.320 -0.000 0.000 0.214 58 K C 2.165 178.742 176.600 -0.038 0.000 1.051 58 K CA 2.600 58.890 56.287 0.006 0.000 0.931 58 K CB -1.423 31.080 32.500 0.004 0.000 0.715 58 K HN 0.610 nan 8.250 nan 0.000 0.446 59 M N 0.854 120.404 119.600 -0.084 0.000 2.308 59 M HA -0.262 4.218 4.480 -0.000 0.000 0.257 59 M C 2.234 178.437 176.300 -0.162 0.000 1.070 59 M CA 3.253 58.466 55.300 -0.145 0.000 1.080 59 M CB -0.763 31.688 32.600 -0.248 0.000 1.274 59 M HN 0.489 nan 8.290 nan 0.000 0.434 60 T N 0.486 114.898 114.554 -0.237 0.000 2.822 60 T HA -0.221 4.129 4.350 -0.000 0.000 0.270 60 T C 1.641 176.301 174.700 -0.066 0.000 1.064 60 T CA 1.858 63.856 62.100 -0.171 0.000 1.131 60 T CB -0.364 68.427 68.868 -0.127 0.000 0.858 60 T HN 0.597 nan 8.240 nan 0.000 0.483 61 Q N 0.466 120.245 119.800 -0.035 0.000 1.990 61 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 61 Q C 2.588 178.589 176.000 0.001 0.000 0.980 61 Q CA 1.241 57.044 55.803 -0.001 0.000 0.832 61 Q CB -0.182 28.563 28.738 0.012 0.000 0.897 61 Q HN 0.434 nan 8.270 nan 0.000 0.427 62 R N 0.974 121.469 120.500 -0.009 0.000 2.103 62 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 62 R C 2.210 178.518 176.300 0.014 0.000 1.132 62 R CA 1.789 57.890 56.100 0.002 0.000 0.925 62 R CB -0.513 29.781 30.300 -0.009 0.000 0.842 62 R HN 0.233 nan 8.270 nan 0.000 0.430 63 I N 0.550 121.113 120.570 -0.011 0.000 2.145 63 I HA -0.361 3.809 4.170 -0.000 0.000 0.244 63 I C 2.643 178.788 176.117 0.048 0.000 1.075 63 I CA 1.752 63.053 61.300 0.001 0.000 1.332 63 I CB -0.436 37.530 38.000 -0.057 0.000 1.033 63 I HN 0.374 nan 8.210 nan 0.000 0.410 64 S N 0.198 115.912 115.700 0.023 0.000 2.370 64 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 64 S C 2.053 176.731 174.600 0.130 0.000 1.033 64 S CA 1.640 59.876 58.200 0.060 0.000 1.011 64 S CB -0.192 63.024 63.200 0.026 0.000 0.852 64 S HN 0.341 nan 8.310 nan 0.000 0.457 65 M N 0.745 120.397 119.600 0.086 0.000 2.077 65 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 65 M C 2.107 178.472 176.300 0.109 0.000 1.070 65 M CA 1.386 56.736 55.300 0.084 0.000 1.125 65 M CB -0.217 32.415 32.600 0.052 0.000 1.339 65 M HN 0.153 nan 8.290 nan 0.000 0.409 66 R N -0.362 120.202 120.500 0.107 0.000 2.211 66 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 66 R C 1.918 178.324 176.300 0.176 0.000 1.144 66 R CA 1.271 57.441 56.100 0.116 0.000 0.992 66 R CB -1.272 29.084 30.300 0.093 0.000 0.869 66 R HN 0.439 nan 8.270 nan 0.000 0.462 67 F N 2.114 122.089 119.950 0.042 0.000 2.128 67 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 67 F C 2.295 178.173 175.800 0.129 0.000 1.100 67 F CA 1.248 59.283 58.000 0.059 0.000 1.260 67 F CB -0.042 38.965 39.000 0.010 0.000 1.009 67 F HN -0.118 nan 8.300 nan 0.000 0.476 68 Q N 0.671 120.543 119.800 0.120 0.000 2.124 68 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 68 Q C 1.773 177.795 176.000 0.037 0.000 0.977 68 Q CA 1.642 57.453 55.803 0.014 0.000 0.850 68 Q CB -0.722 28.043 28.738 0.046 0.000 0.901 68 Q HN 0.585 nan 8.270 nan 0.000 0.429 69 E N -0.544 119.697 120.200 0.068 0.000 2.533 69 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 69 E C 0.945 177.595 176.600 0.085 0.000 1.097 69 E CA 0.137 56.575 56.400 0.063 0.000 0.887 69 E CB -0.056 29.681 29.700 0.063 0.000 0.855 69 E HN 0.340 nan 8.360 nan 0.000 0.540 70 Y N -0.351 119.917 120.300 -0.053 0.000 2.265 70 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 70 Y C 1.820 177.683 175.900 -0.061 0.000 1.137 70 Y CA 1.213 59.265 58.100 -0.080 0.000 1.147 70 Y CB -0.122 38.233 38.460 -0.175 0.000 1.104 70 Y HN -0.014 nan 8.280 nan 0.000 0.514 71 H N 0.354 119.355 119.070 -0.115 0.000 2.496 71 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 71 H C 2.053 177.288 175.328 -0.155 0.000 1.107 71 H CA 1.845 57.802 56.048 -0.151 0.000 1.263 71 H CB -0.267 29.447 29.762 -0.079 0.000 1.369 71 H HN 0.313 nan 8.280 nan 0.000 0.541 72 I N 0.276 120.841 120.570 -0.009 0.000 2.226 72 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 72 I C 2.801 178.863 176.117 -0.091 0.000 1.100 72 I CA 1.596 62.875 61.300 -0.034 0.000 1.374 72 I CB -1.545 36.444 38.000 -0.019 0.000 1.057 72 I HN 0.496 nan 8.210 nan 0.000 0.413 73 Q N 0.719 120.425 119.800 -0.156 0.000 2.061 73 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 73 Q C 2.344 178.230 176.000 -0.190 0.000 0.984 73 Q CA 2.868 58.563 55.803 -0.180 0.000 0.846 73 Q CB -1.538 27.053 28.738 -0.245 0.000 0.902 73 Q HN 0.691 nan 8.270 nan 0.000 0.421 74 Q N -0.006 119.634 119.800 -0.266 0.000 2.119 74 Q HA 0.088 4.428 4.340 -0.000 0.000 0.201 74 Q C 1.725 177.648 176.000 -0.128 0.000 0.972 74 Q CA 1.602 57.275 55.803 -0.216 0.000 0.847 74 Q CB -1.608 26.958 28.738 -0.286 0.000 0.903 74 Q HN 1.134 nan 8.270 nan 0.000 0.433 75 N N 0.000 118.639 118.700 -0.102 0.000 1.763 75 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 75 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 75 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 75 N HN 0.000 nan 8.380 nan 0.000 0.667