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_A DATA FIRST_RESID 13 DATA SEQUENCE QFKEFLGTYN KLTETcFLDc VKDFTTREVK PEETTcSEHc LQKYLKMTQR DATA SEQUENCE ISMRFQEYHI QQNEALAAKA GLL 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 0.000 13 Q C 0.000 176.131 176.000 0.219 0.000 0.000 13 Q CA 0.000 55.894 55.803 0.152 0.000 0.000 13 Q CB 0.000 28.826 28.738 0.146 0.000 0.000 14 F N 2.305 122.310 119.950 0.091 0.000 2.619 14 F HA 0.338 4.865 4.527 0.000 0.000 0.293 14 F C 2.548 178.453 175.800 0.176 0.000 1.119 14 F CA 2.306 60.386 58.000 0.135 0.000 1.445 14 F CB 0.263 39.324 39.000 0.101 0.000 1.119 14 F HN 0.553 nan 8.300 nan 0.000 0.573 15 K N 0.929 121.475 120.400 0.244 0.000 2.002 15 K HA -0.142 4.178 4.320 0.000 0.000 0.209 15 K C 2.005 178.638 176.600 0.055 0.000 1.048 15 K CA 2.054 58.423 56.287 0.136 0.000 0.930 15 K CB -1.900 30.669 32.500 0.113 0.000 0.714 15 K HN 0.443 nan 8.250 nan 0.000 0.438 16 E N 0.294 120.537 120.200 0.071 0.000 2.136 16 E HA -0.234 4.116 4.350 0.000 0.000 0.202 16 E C 1.873 178.489 176.600 0.027 0.000 1.019 16 E CA 1.941 58.371 56.400 0.050 0.000 0.819 16 E CB -1.015 28.730 29.700 0.074 0.000 0.739 16 E HN 0.819 nan 8.360 nan 0.000 0.458 17 F N 0.708 120.598 119.950 -0.100 0.000 2.113 17 F HA 0.027 4.555 4.527 0.000 0.000 0.297 17 F C 2.278 178.021 175.800 -0.094 0.000 1.103 17 F CA 1.693 59.605 58.000 -0.147 0.000 1.248 17 F CB -0.294 38.506 39.000 -0.332 0.000 0.999 17 F HN 0.162 nan 8.300 nan 0.000 0.475 18 L N 0.252 121.137 121.223 -0.562 0.000 2.083 18 L HA -0.126 4.214 4.340 0.000 0.000 0.209 18 L C 2.779 179.487 176.870 -0.269 0.000 1.083 18 L CA 1.297 55.853 54.840 -0.474 0.000 0.752 18 L CB -1.698 40.287 42.059 -0.122 0.000 0.899 18 L HN 0.418 nan 8.230 nan 0.000 0.433 19 G N -0.408 108.289 108.800 -0.172 0.000 2.459 19 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 19 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 19 G C 1.523 176.338 174.900 -0.142 0.000 1.183 19 G CA 1.353 46.382 45.100 -0.118 0.000 0.776 19 G HN 0.267 nan 8.290 nan 0.000 0.552 20 T N 0.306 114.779 114.554 -0.135 0.000 2.555 20 T HA -0.249 4.101 4.350 0.000 0.000 0.264 20 T C 1.844 176.448 174.700 -0.159 0.000 1.083 20 T CA 1.569 63.612 62.100 -0.095 0.000 1.179 20 T CB -0.572 68.285 68.868 -0.018 0.000 0.863 20 T HN 0.277 nan 8.240 nan 0.000 0.412 21 Y N 3.256 123.288 120.300 -0.446 0.000 1.929 21 Y HA -0.371 4.179 4.550 0.000 0.000 0.247 21 Y C 2.221 177.943 175.900 -0.296 0.000 1.176 21 Y CA 1.872 59.702 58.100 -0.449 0.000 1.075 21 Y CB -1.215 36.801 38.460 -0.740 0.000 0.907 21 Y HN 0.163 nan 8.280 nan 0.000 0.499 22 N N 0.586 118.972 118.700 -0.524 0.000 2.242 22 N HA -0.229 4.511 4.740 0.000 0.000 0.191 22 N C 1.880 177.192 175.510 -0.329 0.000 1.005 22 N CA 1.837 54.586 53.050 -0.501 0.000 0.877 22 N CB -0.477 37.817 38.487 -0.322 0.000 0.983 22 N HN 0.588 nan 8.380 nan 0.000 0.439 23 K N -0.144 120.108 120.400 -0.246 0.000 2.243 23 K HA 0.011 4.331 4.320 0.000 0.000 0.201 23 K C 1.781 178.248 176.600 -0.222 0.000 1.051 23 K CA 0.209 56.387 56.287 -0.181 0.000 0.970 23 K CB 0.027 32.456 32.500 -0.119 0.000 0.755 23 K HN -0.017 nan 8.250 nan 0.000 0.465 24 L N 1.101 122.145 121.223 -0.298 0.000 2.023 24 L HA -0.091 4.249 4.340 0.000 0.000 0.205 24 L C 1.836 178.558 176.870 -0.246 0.000 1.073 24 L CA 1.928 56.540 54.840 -0.381 0.000 0.745 24 L CB -0.835 40.983 42.059 -0.401 0.000 0.900 24 L HN 0.161 nan 8.230 nan 0.000 0.435 25 T N -0.495 113.896 114.554 -0.272 0.000 2.592 25 T HA -0.349 4.001 4.350 0.000 0.000 0.267 25 T C 1.628 176.255 174.700 -0.122 0.000 1.060 25 T CA 2.022 63.982 62.100 -0.233 0.000 1.167 25 T CB -0.439 68.196 68.868 -0.388 0.000 0.863 25 T HN 0.531 nan 8.240 nan 0.000 0.431 26 E N 0.503 120.619 120.200 -0.139 0.000 2.000 26 E HA -0.202 4.148 4.350 0.000 0.000 0.199 26 E C 2.387 179.012 176.600 0.041 0.000 1.011 26 E CA 1.836 58.214 56.400 -0.037 0.000 0.836 26 E CB -0.417 29.243 29.700 -0.066 0.000 0.778 26 E HN 0.375 nan 8.360 nan 0.000 0.462 27 T N 0.228 114.766 114.554 -0.026 0.000 2.649 27 T HA -0.266 4.084 4.350 0.000 0.000 0.268 27 T C 1.979 176.688 174.700 0.016 0.000 1.036 27 T CA 1.526 63.621 62.100 -0.009 0.000 1.157 27 T CB -0.606 68.234 68.868 -0.047 0.000 0.861 27 T HN 0.374 nan 8.240 nan 0.000 0.445 28 c N 0.311 118.910 118.600 -0.002 0.000 2.435 28 c HA 0.054 4.624 4.570 0.000 0.000 0.279 28 c C 2.246 176.386 174.090 0.082 0.000 1.321 28 c CA -0.244 56.102 56.329 0.029 0.000 1.752 28 c CB -1.445 41.074 42.510 0.014 0.000 1.959 28 c HN 0.570 nan 8.230 nan 0.000 0.500 29 F N 1.859 121.780 119.950 -0.048 0.000 2.026 29 F HA -0.142 4.385 4.527 0.000 0.000 0.296 29 F C 2.097 177.899 175.800 0.004 0.000 1.133 29 F CA 1.708 59.692 58.000 -0.027 0.000 1.188 29 F CB -0.723 38.259 39.000 -0.030 0.000 0.968 29 F HN 0.100 nan 8.300 nan 0.000 0.476 30 L N -0.254 120.990 121.223 0.035 0.000 2.187 30 L HA -0.221 4.119 4.340 0.000 0.000 0.213 30 L C 1.709 178.529 176.870 -0.083 0.000 1.100 30 L CA 1.388 56.188 54.840 -0.067 0.000 0.765 30 L CB -0.769 41.312 42.059 0.036 0.000 0.904 30 L HN 0.165 nan 8.230 nan 0.000 0.437 31 D N -1.496 118.876 120.400 -0.046 0.000 2.327 31 D HA -0.005 4.635 4.640 0.000 0.000 0.205 31 D C 2.001 178.268 176.300 -0.055 0.000 0.989 31 D CA 0.600 54.580 54.000 -0.034 0.000 0.873 31 D CB 0.255 41.056 40.800 0.001 0.000 0.955 31 D HN 0.327 nan 8.370 nan 0.000 0.515 32 c N -0.009 118.539 118.600 -0.087 0.000 2.519 32 c HA 0.192 4.762 4.570 0.000 0.000 0.297 32 c C 0.996 174.990 174.090 -0.159 0.000 1.414 32 c CA -0.304 55.967 56.329 -0.096 0.000 1.893 32 c CB 0.143 42.614 42.510 -0.064 0.000 2.134 32 c HN -0.039 nan 8.230 nan 0.000 0.580 33 V N 2.445 122.187 119.914 -0.287 0.000 2.637 33 V HA 0.154 4.274 4.120 0.000 0.000 0.296 33 V C 0.478 176.421 176.094 -0.251 0.000 1.046 33 V CA 1.037 63.111 62.300 -0.375 0.000 1.066 33 V CB 0.606 32.007 31.823 -0.704 0.000 0.968 33 V HN 0.540 nan 8.190 nan 0.000 0.483 34 K N 1.526 121.829 120.400 -0.162 0.000 2.826 34 K HA 0.154 4.474 4.320 0.000 0.000 0.195 34 K C -0.030 176.692 176.600 0.204 0.000 1.516 34 K CA -0.338 55.986 56.287 0.062 0.000 1.213 34 K CB 0.430 32.932 32.500 0.004 0.000 1.762 34 K HN 0.721 nan 8.250 nan 0.000 0.583 35 D N 0.232 120.637 120.400 0.007 0.000 2.312 35 D HA 0.128 4.769 4.640 0.000 0.000 0.252 35 D C -0.982 175.310 176.300 -0.014 0.000 1.150 35 D CA -0.152 53.889 54.000 0.069 0.000 0.870 35 D CB 0.449 41.241 40.800 -0.014 0.000 1.153 35 D HN -0.085 nan 8.370 nan 0.000 0.457 36 F N 2.297 122.230 119.950 -0.027 0.000 2.739 36 F HA 0.185 4.712 4.527 0.000 0.000 0.345 36 F C 1.519 177.316 175.800 -0.006 0.000 1.373 36 F CA -0.478 57.514 58.000 -0.013 0.000 1.160 36 F CB 0.563 39.558 39.000 -0.008 0.000 1.137 36 F HN 0.437 nan 8.300 nan 0.000 0.524 37 T N -4.465 110.146 114.554 0.095 0.000 3.044 37 T HA 0.140 4.490 4.350 0.000 0.000 0.250 37 T C 0.990 175.711 174.700 0.035 0.000 1.081 37 T CA 0.871 63.007 62.100 0.061 0.000 1.040 37 T CB 0.028 68.916 68.868 0.034 0.000 0.962 37 T HN 0.324 nan 8.240 nan 0.000 0.506 38 T N -0.839 113.721 114.554 0.011 0.000 2.604 38 T HA 0.506 4.856 4.350 0.000 0.000 0.267 38 T C 0.603 175.301 174.700 -0.004 0.000 0.923 38 T CA -0.907 61.193 62.100 -0.001 0.000 1.077 38 T CB 2.140 70.996 68.868 -0.020 0.000 1.392 38 T HN 0.087 nan 8.240 nan 0.000 0.531 39 R N -0.366 120.128 120.500 -0.010 0.000 2.419 39 R HA 0.334 4.674 4.340 0.000 0.000 0.235 39 R C 0.228 176.514 176.300 -0.023 0.000 0.899 39 R CA -0.158 55.938 56.100 -0.006 0.000 1.048 39 R CB 0.429 30.734 30.300 0.008 0.000 1.182 39 R HN 0.720 nan 8.270 nan 0.000 0.544 40 E N 1.379 121.559 120.200 -0.033 0.000 2.197 40 E HA 0.111 4.461 4.350 0.000 0.000 0.281 40 E C -0.230 176.334 176.600 -0.059 0.000 0.995 40 E CA -0.669 55.710 56.400 -0.036 0.000 0.808 40 E CB 1.547 31.231 29.700 -0.027 0.000 1.093 40 E HN 0.151 nan 8.360 nan 0.000 0.394 41 V N 3.253 123.136 119.914 -0.052 0.000 2.519 41 V HA -0.017 4.103 4.120 0.000 0.000 0.258 41 V C 0.584 176.636 176.094 -0.070 0.000 0.989 41 V CA -0.170 62.091 62.300 -0.066 0.000 1.170 41 V CB -0.830 30.972 31.823 -0.035 0.000 1.066 41 V HN 0.719 nan 8.190 nan 0.000 0.469 42 K N 7.174 127.518 120.400 -0.093 0.000 2.604 42 K HA -0.061 4.259 4.320 0.000 0.000 0.278 42 K C -0.717 175.844 176.600 -0.066 0.000 0.975 42 K CA 0.111 56.351 56.287 -0.078 0.000 1.066 42 K CB 0.678 33.120 32.500 -0.096 0.000 0.840 42 K HN 0.562 nan 8.250 nan 0.000 0.491 43 P HA -0.208 nan 4.420 nan 0.000 0.217 43 P C 0.811 178.077 177.300 -0.057 0.000 1.150 43 P CA 1.402 64.474 63.100 -0.046 0.000 0.832 43 P CB 0.083 31.762 31.700 -0.034 0.000 0.787 44 E N 0.702 120.868 120.200 -0.056 0.000 2.153 44 E HA -0.195 4.155 4.350 0.000 0.000 0.194 44 E C 1.979 178.530 176.600 -0.082 0.000 0.988 44 E CA 1.270 57.633 56.400 -0.061 0.000 0.811 44 E CB 0.029 29.700 29.700 -0.049 0.000 0.746 44 E HN 0.467 nan 8.360 nan 0.000 0.466 45 E N -0.733 119.416 120.200 -0.086 0.000 2.140 45 E HA -0.069 4.281 4.350 0.000 0.000 0.191 45 E C 2.033 178.578 176.600 -0.092 0.000 0.973 45 E CA 0.955 57.297 56.400 -0.096 0.000 0.829 45 E CB -0.500 29.132 29.700 -0.114 0.000 0.781 45 E HN -0.028 nan 8.360 nan 0.000 0.466 46 T N 0.336 114.844 114.554 -0.078 0.000 2.918 46 T HA -0.130 4.220 4.350 0.000 0.000 0.271 46 T C 1.601 176.250 174.700 -0.084 0.000 1.104 46 T CA 1.922 63.986 62.100 -0.060 0.000 1.114 46 T CB -0.385 68.456 68.868 -0.045 0.000 0.855 46 T HN 0.252 nan 8.240 nan 0.000 0.518 47 T N -0.066 114.407 114.554 -0.135 0.000 2.837 47 T HA -0.046 4.304 4.350 0.000 0.000 0.248 47 T C 2.127 176.605 174.700 -0.370 0.000 1.033 47 T CA 1.008 62.956 62.100 -0.255 0.000 1.150 47 T CB -0.954 67.746 68.868 -0.280 0.000 0.865 47 T HN 0.595 nan 8.240 nan 0.000 0.425 48 c N 2.019 120.454 118.600 -0.274 0.000 2.363 48 c HA -0.218 4.352 4.570 0.000 0.000 0.274 48 c C 2.895 176.929 174.090 -0.093 0.000 1.183 48 c CA 1.965 58.189 56.329 -0.175 0.000 1.771 48 c CB -1.460 40.998 42.510 -0.087 0.000 2.059 48 c HN 0.576 nan 8.230 nan 0.000 0.455 49 S N 0.532 116.192 115.700 -0.067 0.000 2.404 49 S HA -0.302 4.168 4.470 0.000 0.000 0.230 49 S C 1.612 176.221 174.600 0.016 0.000 1.046 49 S CA 2.252 60.446 58.200 -0.010 0.000 1.135 49 S CB -0.796 62.403 63.200 -0.001 0.000 1.056 49 S HN 0.788 nan 8.310 nan 0.000 0.426 50 E N 0.345 120.541 120.200 -0.006 0.000 2.086 50 E HA -0.237 4.113 4.350 0.000 0.000 0.200 50 E C 2.038 178.733 176.600 0.158 0.000 1.012 50 E CA 1.715 58.149 56.400 0.057 0.000 0.812 50 E CB -0.364 29.362 29.700 0.043 0.000 0.743 50 E HN 0.697 nan 8.360 nan 0.000 0.453 51 H N -0.655 118.435 119.070 0.034 0.000 2.353 51 H HA -0.142 4.414 4.556 0.000 0.000 0.300 51 H C 2.591 177.952 175.328 0.053 0.000 1.090 51 H CA 0.859 56.930 56.048 0.037 0.000 1.327 51 H CB -0.183 29.596 29.762 0.027 0.000 1.383 51 H HN 0.283 nan 8.280 nan 0.000 0.508 52 c N 1.062 119.769 118.600 0.179 0.000 2.413 52 c HA -0.139 4.431 4.570 0.000 0.000 0.276 52 c C 2.711 176.891 174.090 0.150 0.000 1.248 52 c CA 0.904 57.315 56.329 0.138 0.000 1.742 52 c CB -1.217 41.344 42.510 0.085 0.000 2.017 52 c HN 0.511 nan 8.230 nan 0.000 0.481 53 L N 1.406 122.703 121.223 0.123 0.000 1.994 53 L HA -0.153 4.187 4.340 0.000 0.000 0.208 53 L C 2.624 179.594 176.870 0.168 0.000 1.071 53 L CA 2.159 57.074 54.840 0.124 0.000 0.745 53 L CB -1.138 40.981 42.059 0.100 0.000 0.892 53 L HN 0.428 nan 8.230 nan 0.000 0.431 54 Q N -0.068 119.818 119.800 0.143 0.000 1.942 54 Q HA -0.293 4.047 4.340 0.000 0.000 0.203 54 Q C 2.309 178.380 176.000 0.118 0.000 0.987 54 Q CA 1.967 57.841 55.803 0.117 0.000 0.844 54 Q CB -0.628 28.164 28.738 0.090 0.000 0.911 54 Q HN 0.404 nan 8.270 nan 0.000 0.423 55 K N 0.526 120.991 120.400 0.108 0.000 2.127 55 K HA -0.267 4.053 4.320 0.000 0.000 0.212 55 K C 1.925 178.579 176.600 0.091 0.000 1.050 55 K CA 1.714 58.050 56.287 0.081 0.000 0.929 55 K CB -0.693 31.860 32.500 0.089 0.000 0.715 55 K HN 0.269 nan 8.250 nan 0.000 0.457 56 Y N 0.520 120.841 120.300 0.035 0.000 2.092 56 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 56 Y C 1.770 177.687 175.900 0.028 0.000 1.126 56 Y CA 2.154 60.272 58.100 0.030 0.000 1.111 56 Y CB -0.297 38.187 38.460 0.039 0.000 0.987 56 Y HN 0.013 nan 8.280 nan 0.000 0.489 57 L N 0.450 121.818 121.223 0.242 0.000 1.997 57 L HA -0.348 3.993 4.340 0.000 0.000 0.216 57 L C 2.771 179.640 176.870 -0.001 0.000 1.074 57 L CA 2.243 57.163 54.840 0.133 0.000 0.763 57 L CB -1.614 40.530 42.059 0.143 0.000 0.890 57 L HN 0.299 nan 8.230 nan 0.000 0.434 58 K N 0.090 120.495 120.400 0.009 0.000 2.113 58 K HA -0.253 4.067 4.320 0.000 0.000 0.208 58 K C 1.918 178.480 176.600 -0.064 0.000 1.047 58 K CA 2.295 58.572 56.287 -0.018 0.000 0.928 58 K CB -0.962 31.535 32.500 -0.005 0.000 0.716 58 K HN 0.479 nan 8.250 nan 0.000 0.446 59 M N 1.205 120.730 119.600 -0.123 0.000 2.123 59 M HA -0.161 4.319 4.480 0.000 0.000 0.263 59 M C 2.479 178.656 176.300 -0.205 0.000 1.069 59 M CA 2.546 57.739 55.300 -0.178 0.000 1.133 59 M CB -0.322 32.123 32.600 -0.258 0.000 1.356 59 M HN 0.564 nan 8.290 nan 0.000 0.415 60 T N -0.705 113.679 114.554 -0.282 0.000 2.720 60 T HA -0.205 4.146 4.350 0.000 0.000 0.268 60 T C 1.674 176.316 174.700 -0.098 0.000 1.037 60 T CA 1.685 63.660 62.100 -0.208 0.000 1.144 60 T CB -0.731 68.033 68.868 -0.172 0.000 0.864 60 T HN 0.557 nan 8.240 nan 0.000 0.444 61 Q N 0.763 120.525 119.800 -0.063 0.000 2.030 61 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 61 Q C 2.596 178.581 176.000 -0.025 0.000 0.986 61 Q CA 1.768 57.556 55.803 -0.026 0.000 0.843 61 Q CB -0.245 28.485 28.738 -0.013 0.000 0.904 61 Q HN 0.532 nan 8.270 nan 0.000 0.420 62 R N 0.838 121.315 120.500 -0.039 0.000 2.082 62 R HA -0.171 4.169 4.340 0.000 0.000 0.234 62 R C 2.216 178.500 176.300 -0.027 0.000 1.136 62 R CA 1.637 57.720 56.100 -0.029 0.000 0.935 62 R CB -0.384 29.894 30.300 -0.037 0.000 0.842 62 R HN 0.209 nan 8.270 nan 0.000 0.430 63 I N 0.574 121.109 120.570 -0.058 0.000 2.113 63 I HA -0.384 3.786 4.170 0.000 0.000 0.242 63 I C 2.637 178.740 176.117 -0.024 0.000 1.064 63 I CA 1.755 63.016 61.300 -0.065 0.000 1.320 63 I CB -0.823 37.102 38.000 -0.124 0.000 1.028 63 I HN 0.386 nan 8.210 nan 0.000 0.406 64 S N 1.140 116.827 115.700 -0.022 0.000 2.389 64 S HA -0.366 4.104 4.470 0.000 0.000 0.229 64 S C 2.128 176.793 174.600 0.108 0.000 1.048 64 S CA 2.360 60.590 58.200 0.049 0.000 1.117 64 S CB -0.522 62.700 63.200 0.037 0.000 1.020 64 S HN 0.408 nan 8.310 nan 0.000 0.430 65 M N 0.976 120.610 119.600 0.057 0.000 2.800 65 M HA -0.220 4.260 4.480 0.000 0.000 0.271 65 M C 2.393 178.739 176.300 0.077 0.000 1.059 65 M CA 2.334 57.665 55.300 0.053 0.000 1.071 65 M CB -0.437 32.180 32.600 0.028 0.000 1.227 65 M HN 0.283 nan 8.290 nan 0.000 0.505 66 R N -0.309 120.232 120.500 0.069 0.000 2.228 66 R HA -0.230 4.110 4.340 0.000 0.000 0.259 66 R C 1.932 178.328 176.300 0.159 0.000 1.183 66 R CA 1.722 57.875 56.100 0.088 0.000 1.002 66 R CB -1.635 28.700 30.300 0.059 0.000 0.879 66 R HN 0.517 nan 8.270 nan 0.000 0.467 67 F N 1.951 121.874 119.950 -0.046 0.000 2.113 67 F HA -0.148 4.379 4.527 0.000 0.000 0.297 67 F C 2.331 178.073 175.800 -0.096 0.000 1.103 67 F CA 1.364 59.310 58.000 -0.089 0.000 1.248 67 F CB -0.332 38.587 39.000 -0.136 0.000 0.999 67 F HN 0.015 nan 8.300 nan 0.000 0.475 68 Q N 0.096 119.860 119.800 -0.061 0.000 1.967 68 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 68 Q C 1.996 177.962 176.000 -0.057 0.000 0.985 68 Q CA 1.860 57.571 55.803 -0.154 0.000 0.839 68 Q CB -0.642 28.071 28.738 -0.041 0.000 0.906 68 Q HN 0.473 nan 8.270 nan 0.000 0.423 69 E N -0.287 119.924 120.200 0.017 0.000 2.444 69 E HA -0.239 4.111 4.350 0.000 0.000 0.205 69 E C 1.305 177.952 176.600 0.079 0.000 1.054 69 E CA 0.852 57.277 56.400 0.042 0.000 0.873 69 E CB -0.073 29.661 29.700 0.056 0.000 0.793 69 E HN 0.366 nan 8.360 nan 0.000 0.549 70 Y N -1.043 119.222 120.300 -0.060 0.000 2.441 70 Y HA 0.034 4.584 4.550 0.000 0.000 0.288 70 Y C 1.706 177.632 175.900 0.042 0.000 1.118 70 Y CA 1.144 59.233 58.100 -0.018 0.000 1.215 70 Y CB 0.094 38.541 38.460 -0.022 0.000 1.118 70 Y HN 0.061 nan 8.280 nan 0.000 0.547 71 H N -0.029 118.896 119.070 -0.241 0.000 2.403 71 H HA 0.028 4.584 4.556 0.000 0.000 0.298 71 H C 1.960 177.158 175.328 -0.217 0.000 1.059 71 H CA 1.321 57.187 56.048 -0.304 0.000 1.363 71 H CB 0.092 29.706 29.762 -0.246 0.000 1.410 71 H HN 0.439 nan 8.280 nan 0.000 0.528 72 I N -1.033 119.529 120.570 -0.012 0.000 3.444 72 I HA 0.038 4.208 4.170 0.000 0.000 0.287 72 I C 1.696 177.780 176.117 -0.055 0.000 1.302 72 I CA 0.775 62.055 61.300 -0.032 0.000 1.368 72 I CB -0.121 37.870 38.000 -0.015 0.000 1.048 72 I HN 0.154 nan 8.210 nan 0.000 0.487 73 Q N 1.001 120.748 119.800 -0.090 0.000 2.245 73 Q HA 0.133 4.473 4.340 0.000 0.000 0.236 73 Q C 1.891 177.801 176.000 -0.151 0.000 0.842 73 Q CA 0.289 56.037 55.803 -0.092 0.000 0.945 73 Q CB -0.143 28.558 28.738 -0.061 0.000 1.122 73 Q HN 0.741 nan 8.270 nan 0.000 0.506 74 Q N -0.649 119.013 119.800 -0.229 0.000 2.247 74 Q HA 0.145 4.485 4.340 0.000 0.000 0.211 74 Q C 1.229 177.116 176.000 -0.188 0.000 0.861 74 Q CA 0.373 56.011 55.803 -0.275 0.000 0.949 74 Q CB 0.280 28.720 28.738 -0.496 0.000 1.115 74 Q HN 0.730 nan 8.270 nan 0.000 0.507 75 N N -0.063 118.553 118.700 -0.139 0.000 2.436 75 N HA -0.056 4.684 4.740 0.000 0.000 0.178 75 N C 0.969 176.434 175.510 -0.075 0.000 1.026 75 N CA 0.299 53.288 53.050 -0.103 0.000 0.880 75 N CB 0.328 38.767 38.487 -0.080 0.000 1.061 75 N HN 0.183 nan 8.380 nan 0.000 0.434 76 E N 0.402 120.562 120.200 -0.066 0.000 2.268 76 E HA -0.048 4.302 4.350 0.000 0.000 0.195 76 E C 1.488 178.059 176.600 -0.048 0.000 0.995 76 E CA 0.606 56.977 56.400 -0.049 0.000 0.836 76 E CB 0.052 29.728 29.700 -0.040 0.000 0.763 76 E HN 0.389 nan 8.360 nan 0.000 0.491 77 A N 0.619 123.402 122.820 -0.062 0.000 2.206 77 A HA 0.098 4.418 4.320 0.000 0.000 0.211 77 A C 2.255 179.809 177.584 -0.050 0.000 1.158 77 A CA 0.943 52.947 52.037 -0.054 0.000 0.761 77 A CB -0.519 18.441 19.000 -0.066 0.000 0.801 77 A HN 0.254 nan 8.150 nan 0.000 0.473 78 L N -1.868 119.322 121.223 -0.055 0.000 2.202 78 L HA 0.493 4.833 4.340 0.000 0.000 0.205 78 L C 2.769 179.618 176.870 -0.036 0.000 1.083 78 L CA 1.748 56.559 54.840 -0.047 0.000 0.790 78 L CB -1.963 40.063 42.059 -0.055 0.000 0.942 78 L HN 0.541 nan 8.230 nan 0.000 0.452 79 A N -0.017 122.781 122.820 -0.036 0.000 1.883 79 A HA 0.025 4.345 4.320 0.000 0.000 0.217 79 A C 2.807 180.377 177.584 -0.023 0.000 1.186 79 A CA 2.533 54.554 52.037 -0.028 0.000 0.624 79 A CB -1.035 17.949 19.000 -0.027 0.000 0.822 79 A HN 1.325 nan 8.150 nan 0.000 0.444 80 A N -0.252 122.554 122.820 -0.024 0.000 1.873 80 A HA -0.263 4.057 4.320 0.000 0.000 0.218 80 A C 2.146 179.720 177.584 -0.018 0.000 1.193 80 A CA 2.314 54.339 52.037 -0.019 0.000 0.629 80 A CB -0.633 18.355 19.000 -0.020 0.000 0.826 80 A HN 0.570 nan 8.150 nan 0.000 0.447 81 K N -0.437 119.951 120.400 -0.020 0.000 2.020 81 K HA -0.160 4.160 4.320 0.000 0.000 0.212 81 K C 1.748 178.338 176.600 -0.016 0.000 1.050 81 K CA 1.421 57.697 56.287 -0.018 0.000 0.929 81 K CB -0.396 32.092 32.500 -0.020 0.000 0.714 81 K HN 0.401 nan 8.250 nan 0.000 0.443 82 A N -0.235 122.574 122.820 -0.018 0.000 2.265 82 A HA -0.017 4.303 4.320 0.000 0.000 0.203 82 A C 1.344 178.920 177.584 -0.013 0.000 1.285 82 A CA 1.352 53.379 52.037 -0.016 0.000 0.839 82 A CB -0.595 18.394 19.000 -0.018 0.000 0.758 82 A HN 0.611 nan 8.150 nan 0.000 0.502 83 G N -2.579 106.213 108.800 -0.012 0.000 2.535 83 G HA2 0.297 4.257 3.960 0.000 0.000 0.191 83 G HA3 0.297 4.257 3.960 0.000 0.000 0.191 83 G C 1.310 176.205 174.900 -0.009 0.000 1.242 83 G CA 0.692 45.785 45.100 -0.010 0.000 0.797 83 G HN 0.830 nan 8.290 nan 0.000 0.863 84 L N 0.233 121.451 121.223 -0.009 0.000 2.187 84 L HA 0.602 4.942 4.340 0.000 0.000 0.213 84 L C 1.593 178.459 176.870 -0.007 0.000 1.100 84 L CA 2.353 57.189 54.840 -0.008 0.000 0.765 84 L CB -1.669 40.386 42.059 -0.008 0.000 0.904 84 L HN 0.796 nan 8.230 nan 0.000 0.437 85 L N 0.000 121.219 121.223 -0.007 0.000 2.949 85 L HA 0.000 4.340 4.340 0.000 0.000 0.249 85 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 85 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 85 L HN 0.000 nan 8.230 nan 0.000 0.502