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 1fw4_1_A DATA FIRST_RESID 81 DATA SEQUENCE SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DATA SEQUENCE DGDGQVNYEE FVQMM 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.617 174.600 0.028 0.000 1.055 81 S CA 0.000 58.213 58.200 0.022 0.000 1.107 81 S CB 0.000 63.220 63.200 0.033 0.000 0.593 82 E N 0.326 120.550 120.200 0.040 0.000 2.290 82 E HA 0.062 4.410 4.350 -0.003 0.000 0.197 82 E C 1.406 178.063 176.600 0.094 0.000 0.948 82 E CA 0.566 56.999 56.400 0.056 0.000 0.895 82 E CB 0.071 29.799 29.700 0.047 0.000 0.865 82 E HN 0.741 nan 8.360 nan 0.000 0.486 83 E N 1.575 121.824 120.200 0.081 0.000 2.285 83 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 83 E C 1.449 178.118 176.600 0.115 0.000 0.997 83 E CA 0.711 57.166 56.400 0.092 0.000 0.845 83 E CB -0.043 29.695 29.700 0.064 0.000 0.782 83 E HN 0.226 nan 8.360 nan 0.000 0.491 84 E N 1.049 121.313 120.200 0.107 0.000 2.072 84 E HA -0.071 4.277 4.350 -0.003 0.000 0.190 84 E C 2.120 178.834 176.600 0.190 0.000 0.982 84 E CA 0.914 57.388 56.400 0.123 0.000 0.803 84 E CB -0.046 29.706 29.700 0.087 0.000 0.755 84 E HN 0.320 nan 8.360 nan 0.000 0.453 85 I N 0.963 121.646 120.570 0.187 0.000 2.394 85 I HA -0.237 3.931 4.170 -0.003 0.000 0.251 85 I C 2.693 179.104 176.117 0.490 0.000 1.136 85 I CA 0.819 62.288 61.300 0.282 0.000 1.425 85 I CB -0.161 37.908 38.000 0.114 0.000 1.079 85 I HN 0.044 nan 8.210 nan 0.000 0.425 86 R N 0.811 121.540 120.500 0.382 0.000 2.092 86 R HA -0.156 4.182 4.340 -0.003 0.000 0.231 86 R C 1.991 178.464 176.300 0.289 0.000 1.119 86 R CA 1.262 57.585 56.100 0.372 0.000 0.970 86 R CB 0.042 30.463 30.300 0.201 0.000 0.864 86 R HN 0.225 nan 8.270 nan 0.000 0.440 87 E N 0.229 120.571 120.200 0.238 0.000 2.230 87 E HA -0.015 4.333 4.350 -0.003 0.000 0.192 87 E C 1.717 178.461 176.600 0.240 0.000 0.987 87 E CA 0.875 57.387 56.400 0.186 0.000 0.841 87 E CB 0.142 29.921 29.700 0.131 0.000 0.783 87 E HN 0.427 nan 8.360 nan 0.000 0.481 88 A N 0.748 123.784 122.820 0.360 0.000 1.858 88 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 88 A C 2.092 179.931 177.584 0.426 0.000 1.190 88 A CA 1.215 53.549 52.037 0.495 0.000 0.617 88 A CB -0.898 18.497 19.000 0.658 0.000 0.827 88 A HN 0.286 nan 8.150 nan 0.000 0.443 89 F N 0.769 120.735 119.950 0.028 0.000 2.095 89 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 89 F C 2.338 178.077 175.800 -0.102 0.000 1.104 89 F CA 2.308 60.032 58.000 -0.460 0.000 1.232 89 F CB -0.266 38.545 39.000 -0.315 0.000 0.987 89 F HN 0.221 nan 8.300 nan 0.000 0.475 90 R N 0.312 120.865 120.500 0.087 0.000 2.103 90 R HA -0.151 4.187 4.340 -0.003 0.000 0.242 90 R C 2.031 178.288 176.300 -0.071 0.000 1.142 90 R CA 1.990 58.085 56.100 -0.009 0.000 0.960 90 R CB -1.196 29.137 30.300 0.055 0.000 0.858 90 R HN 0.308 nan 8.270 nan 0.000 0.439 91 V N -0.158 119.750 119.914 -0.010 0.000 2.453 91 V HA -0.122 3.996 4.120 -0.003 0.000 0.247 91 V C 1.619 177.599 176.094 -0.190 0.000 1.048 91 V CA 1.599 63.846 62.300 -0.088 0.000 1.049 91 V CB -0.433 31.335 31.823 -0.092 0.000 0.672 91 V HN 0.242 nan 8.190 nan 0.000 0.457 92 F N -0.355 119.477 119.950 -0.198 0.000 2.416 92 F HA 0.080 4.606 4.527 -0.002 0.000 0.296 92 F C 1.270 176.906 175.800 -0.275 0.000 1.099 92 F CA 0.681 58.561 58.000 -0.201 0.000 1.427 92 F CB -0.007 38.862 39.000 -0.218 0.000 1.079 92 F HN 0.110 nan 8.300 nan 0.000 0.536 93 D N 0.694 120.924 120.400 -0.284 0.000 2.508 93 D HA 0.034 4.672 4.640 -0.003 0.000 0.224 93 D C 1.377 177.573 176.300 -0.173 0.000 1.171 93 D CA 0.120 53.923 54.000 -0.329 0.000 1.006 93 D CB 0.500 40.949 40.800 -0.585 0.000 1.073 93 D HN -0.141 nan 8.370 nan 0.000 0.513 94 K N 1.889 122.227 120.400 -0.104 0.000 2.020 94 K HA -0.195 4.123 4.320 -0.003 0.000 0.212 94 K C 1.048 177.604 176.600 -0.074 0.000 1.050 94 K CA 1.996 58.236 56.287 -0.079 0.000 0.929 94 K CB -0.048 32.408 32.500 -0.073 0.000 0.714 94 K HN 0.439 nan 8.250 nan 0.000 0.443 95 D N -1.819 118.544 120.400 -0.062 0.000 2.340 95 D HA 0.098 4.736 4.640 -0.003 0.000 0.220 95 D C 0.937 177.216 176.300 -0.036 0.000 1.039 95 D CA 0.709 54.683 54.000 -0.043 0.000 0.866 95 D CB -0.276 40.507 40.800 -0.027 0.000 0.913 95 D HN 0.348 nan 8.370 nan 0.000 0.523 96 G N 1.954 110.720 108.800 -0.056 0.000 2.168 96 G HA2 -0.413 3.545 3.960 -0.003 0.000 0.257 96 G HA3 -0.413 3.545 3.960 -0.003 0.000 0.257 96 G C 0.876 175.766 174.900 -0.016 0.000 0.997 96 G CA 0.585 45.657 45.100 -0.047 0.000 0.708 96 G HN 0.599 nan 8.290 nan 0.000 0.520 97 N N 0.533 119.238 118.700 0.008 0.000 2.521 97 N HA 0.283 5.021 4.740 -0.003 0.000 0.188 97 N C 1.674 177.218 175.510 0.056 0.000 1.146 97 N CA 1.145 54.230 53.050 0.059 0.000 0.893 97 N CB -0.390 38.163 38.487 0.109 0.000 0.975 97 N HN 1.657 nan 8.380 nan 0.000 0.451 98 G N -1.260 107.550 108.800 0.017 0.000 2.175 98 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.244 98 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.244 98 G C -0.655 174.160 174.900 -0.141 0.000 0.982 98 G CA 0.302 45.379 45.100 -0.038 0.000 0.641 98 G HN 0.416 nan 8.290 nan 0.000 0.527 99 Y N -0.425 119.986 120.300 0.185 0.000 2.457 99 Y HA 0.647 5.194 4.550 -0.004 0.000 0.343 99 Y C 0.409 176.318 175.900 0.016 0.000 0.994 99 Y CA -1.190 57.015 58.100 0.175 0.000 1.031 99 Y CB 1.445 39.969 38.460 0.108 0.000 1.246 99 Y HN 0.100 nan 8.280 nan 0.000 0.449 100 I N 3.537 124.210 120.570 0.172 0.000 2.325 100 I HA 0.297 4.465 4.170 -0.003 0.000 0.291 100 I C 0.229 176.416 176.117 0.116 0.000 1.019 100 I CA -0.298 61.022 61.300 0.034 0.000 1.302 100 I CB 0.873 38.860 38.000 -0.022 0.000 1.401 100 I HN 0.667 nan 8.210 nan 0.000 0.485 101 S N 4.810 120.559 115.700 0.082 0.000 2.713 101 S HA 0.549 5.017 4.470 -0.003 0.000 0.283 101 S C 1.132 175.773 174.600 0.067 0.000 1.161 101 S CA -0.225 58.016 58.200 0.069 0.000 0.999 101 S CB 1.807 65.033 63.200 0.043 0.000 1.039 101 S HN 0.671 nan 8.310 nan 0.000 0.548 102 A N 1.113 123.966 122.820 0.054 0.000 1.902 102 A HA 0.130 4.448 4.320 -0.003 0.000 0.217 102 A C 2.373 179.995 177.584 0.063 0.000 1.181 102 A CA 1.903 53.974 52.037 0.057 0.000 0.623 102 A CB -1.743 17.282 19.000 0.041 0.000 0.818 102 A HN 1.353 nan 8.150 nan 0.000 0.443 103 A N -0.203 122.647 122.820 0.050 0.000 1.908 103 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 103 A C 1.933 179.567 177.584 0.082 0.000 1.181 103 A CA 1.761 53.829 52.037 0.052 0.000 0.627 103 A CB -0.552 18.461 19.000 0.022 0.000 0.818 103 A HN 0.653 nan 8.150 nan 0.000 0.445 104 E N -0.889 119.357 120.200 0.075 0.000 2.072 104 E HA -0.168 4.180 4.350 -0.003 0.000 0.191 104 E C 1.964 178.668 176.600 0.173 0.000 0.985 104 E CA 1.139 57.602 56.400 0.104 0.000 0.801 104 E CB -0.251 29.485 29.700 0.059 0.000 0.750 104 E HN 0.472 nan 8.360 nan 0.000 0.452 105 L N 1.446 122.765 121.223 0.161 0.000 2.017 105 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 105 L C 2.381 179.349 176.870 0.164 0.000 1.073 105 L CA 1.770 56.729 54.840 0.199 0.000 0.745 105 L CB -0.387 41.755 42.059 0.139 0.000 0.894 105 L HN -0.066 nan 8.230 nan 0.000 0.432 106 R N -1.766 118.809 120.500 0.124 0.000 2.091 106 R HA -0.276 4.062 4.340 -0.003 0.000 0.238 106 R C 2.461 178.823 176.300 0.103 0.000 1.136 106 R CA 1.830 57.989 56.100 0.099 0.000 0.959 106 R CB -0.453 29.896 30.300 0.082 0.000 0.856 106 R HN 0.611 nan 8.270 nan 0.000 0.437 107 H N -0.206 118.884 119.070 0.034 0.000 2.319 107 H HA -0.097 4.457 4.556 -0.004 0.000 0.299 107 H C 1.801 177.128 175.328 -0.002 0.000 1.092 107 H CA 2.277 58.331 56.048 0.010 0.000 1.302 107 H CB -0.184 29.575 29.762 -0.005 0.000 1.373 107 H HN 0.051 nan 8.280 nan 0.000 0.497 108 V N 0.513 120.364 119.914 -0.105 0.000 2.358 108 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 108 V C 2.564 178.596 176.094 -0.103 0.000 1.047 108 V CA 1.809 63.994 62.300 -0.191 0.000 1.035 108 V CB -0.521 31.204 31.823 -0.163 0.000 0.658 108 V HN 0.453 nan 8.190 nan 0.000 0.452 109 M N -0.096 119.513 119.600 0.015 0.000 2.080 109 M HA -0.161 4.317 4.480 -0.003 0.000 0.260 109 M C 2.319 178.607 176.300 -0.021 0.000 1.068 109 M CA 2.084 57.404 55.300 0.033 0.000 1.109 109 M CB -1.684 30.956 32.600 0.067 0.000 1.342 109 M HN 0.383 nan 8.290 nan 0.000 0.405 110 T N 0.993 115.519 114.554 -0.046 0.000 2.746 110 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 110 T C 1.636 176.279 174.700 -0.096 0.000 1.039 110 T CA 1.515 63.582 62.100 -0.055 0.000 1.142 110 T CB -0.339 68.507 68.868 -0.037 0.000 0.866 110 T HN 0.297 nan 8.240 nan 0.000 0.444 111 N N 1.025 119.612 118.700 -0.188 0.000 2.289 111 N HA 0.052 4.790 4.740 -0.003 0.000 0.184 111 N C 1.530 176.976 175.510 -0.107 0.000 1.016 111 N CA 0.616 53.558 53.050 -0.180 0.000 0.872 111 N CB -0.409 37.905 38.487 -0.288 0.000 0.973 111 N HN 0.363 nan 8.380 nan 0.000 0.433 112 L N -1.456 119.716 121.223 -0.085 0.000 2.552 112 L HA 0.153 4.491 4.340 -0.003 0.000 0.227 112 L C 1.244 178.099 176.870 -0.026 0.000 1.146 112 L CA 0.551 55.365 54.840 -0.045 0.000 0.858 112 L CB -0.146 41.902 42.059 -0.019 0.000 0.969 112 L HN 0.300 nan 8.230 nan 0.000 0.451 113 G N -1.021 107.762 108.800 -0.028 0.000 2.192 113 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.193 113 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.193 113 G C 0.104 175.001 174.900 -0.006 0.000 0.999 113 G CA -0.569 44.522 45.100 -0.016 0.000 0.659 113 G HN 0.201 nan 8.290 nan 0.000 0.503 114 E N 0.922 121.121 120.200 -0.002 0.000 2.366 114 E HA 0.332 4.680 4.350 -0.003 0.000 0.266 114 E C 0.142 176.746 176.600 0.006 0.000 1.051 114 E CA 0.087 56.491 56.400 0.008 0.000 0.884 114 E CB 0.737 30.448 29.700 0.018 0.000 1.006 114 E HN 0.338 nan 8.360 nan 0.000 0.417 115 K N 3.157 123.562 120.400 0.009 0.000 2.293 115 K HA 0.366 4.684 4.320 -0.003 0.000 0.267 115 K C -0.609 176.000 176.600 0.014 0.000 1.010 115 K CA -0.630 55.663 56.287 0.010 0.000 0.875 115 K CB 0.625 33.130 32.500 0.008 0.000 1.106 115 K HN 0.178 nan 8.250 nan 0.000 0.450 116 L N -0.589 120.645 121.223 0.018 0.000 2.491 116 L HA 0.578 4.916 4.340 -0.003 0.000 0.254 116 L C 0.014 176.897 176.870 0.021 0.000 1.048 116 L CA -0.990 53.862 54.840 0.021 0.000 0.855 116 L CB 0.863 42.938 42.059 0.026 0.000 1.466 116 L HN 0.560 nan 8.230 nan 0.000 0.409 117 T N -4.328 110.238 114.554 0.021 0.000 2.949 117 T HA 0.455 4.803 4.350 -0.003 0.000 0.287 117 T C 0.195 174.908 174.700 0.023 0.000 1.034 117 T CA -0.467 61.645 62.100 0.020 0.000 1.018 117 T CB 1.404 70.281 68.868 0.016 0.000 1.135 117 T HN 0.542 nan 8.240 nan 0.000 0.532 118 D N 0.084 120.497 120.400 0.022 0.000 2.219 118 D HA -0.067 4.571 4.640 -0.003 0.000 0.205 118 D C 1.887 178.200 176.300 0.021 0.000 0.970 118 D CA 0.804 54.818 54.000 0.023 0.000 0.851 118 D CB 0.020 40.832 40.800 0.020 0.000 0.943 118 D HN 0.527 nan 8.370 nan 0.000 0.488 119 E N 0.722 120.932 120.200 0.018 0.000 2.110 119 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 119 E C 1.956 178.567 176.600 0.017 0.000 0.988 119 E CA 0.576 56.985 56.400 0.016 0.000 0.804 119 E CB -0.122 29.586 29.700 0.013 0.000 0.745 119 E HN 0.521 nan 8.360 nan 0.000 0.458 120 E N 0.377 120.588 120.200 0.019 0.000 2.047 120 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 120 E C 2.099 178.714 176.600 0.025 0.000 0.987 120 E CA 0.996 57.408 56.400 0.020 0.000 0.799 120 E CB 0.155 29.867 29.700 0.021 0.000 0.752 120 E HN -0.025 nan 8.360 nan 0.000 0.449 121 V N 1.898 121.830 119.914 0.031 0.000 2.332 121 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 121 V C 1.715 177.830 176.094 0.034 0.000 1.055 121 V CA 2.162 64.485 62.300 0.038 0.000 1.038 121 V CB -0.561 31.289 31.823 0.045 0.000 0.651 121 V HN 0.328 nan 8.190 nan 0.000 0.450 122 D N -0.390 120.026 120.400 0.028 0.000 2.144 122 D HA -0.196 4.442 4.640 -0.003 0.000 0.199 122 D C 2.153 178.466 176.300 0.022 0.000 0.984 122 D CA 1.495 55.509 54.000 0.024 0.000 0.834 122 D CB -0.177 40.635 40.800 0.019 0.000 0.955 122 D HN 0.628 nan 8.370 nan 0.000 0.465 123 E N -0.052 120.159 120.200 0.019 0.000 2.077 123 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 123 E C 2.084 178.695 176.600 0.017 0.000 0.989 123 E CA 0.705 57.114 56.400 0.016 0.000 0.800 123 E CB -0.014 29.694 29.700 0.013 0.000 0.746 123 E HN 0.188 nan 8.360 nan 0.000 0.452 124 M N 0.442 120.054 119.600 0.021 0.000 2.065 124 M HA -0.194 4.284 4.480 -0.003 0.000 0.259 124 M C 2.359 178.676 176.300 0.027 0.000 1.069 124 M CA 1.489 56.801 55.300 0.022 0.000 1.110 124 M CB -0.265 32.352 32.600 0.029 0.000 1.328 124 M HN 0.231 nan 8.290 nan 0.000 0.405 125 I N -0.446 120.146 120.570 0.036 0.000 2.264 125 I HA -0.310 3.858 4.170 -0.003 0.000 0.248 125 I C 2.456 178.594 176.117 0.035 0.000 1.111 125 I CA 1.390 62.717 61.300 0.044 0.000 1.382 125 I CB -0.594 37.435 38.000 0.048 0.000 1.060 125 I HN 0.335 nan 8.210 nan 0.000 0.418 126 R N 0.548 121.063 120.500 0.025 0.000 2.159 126 R HA -0.155 4.183 4.340 -0.003 0.000 0.237 126 R C 1.944 178.252 176.300 0.014 0.000 1.131 126 R CA 0.936 57.047 56.100 0.019 0.000 0.982 126 R CB -0.149 30.159 30.300 0.013 0.000 0.868 126 R HN 0.384 nan 8.270 nan 0.000 0.453 127 E N -0.338 119.869 120.200 0.011 0.000 2.347 127 E HA -0.080 4.268 4.350 -0.003 0.000 0.196 127 E C 1.306 177.906 176.600 0.000 0.000 1.008 127 E CA 0.965 57.366 56.400 0.002 0.000 0.852 127 E CB 0.337 30.035 29.700 -0.004 0.000 0.783 127 E HN 0.352 nan 8.360 nan 0.000 0.505 128 A N 0.389 123.218 122.820 0.015 0.000 2.211 128 A HA 0.019 4.337 4.320 -0.003 0.000 0.208 128 A C 0.742 178.349 177.584 0.039 0.000 1.250 128 A CA -0.236 51.815 52.037 0.022 0.000 0.935 128 A CB 0.379 19.405 19.000 0.044 0.000 0.982 128 A HN -0.058 nan 8.150 nan 0.000 0.490 129 D N 0.904 121.329 120.400 0.043 0.000 2.489 129 D HA 0.247 4.885 4.640 -0.003 0.000 0.237 129 D C 0.977 177.298 176.300 0.035 0.000 1.212 129 D CA 0.023 54.052 54.000 0.049 0.000 1.058 129 D CB -0.354 40.473 40.800 0.046 0.000 1.098 129 D HN 0.404 nan 8.370 nan 0.000 0.509 130 I N 1.340 121.930 120.570 0.034 0.000 2.113 130 I HA -0.246 3.922 4.170 -0.003 0.000 0.238 130 I C 1.841 177.973 176.117 0.026 0.000 1.070 130 I CA 1.128 62.442 61.300 0.023 0.000 1.332 130 I CB -0.049 37.962 38.000 0.018 0.000 1.044 130 I HN 0.328 nan 8.210 nan 0.000 0.402 131 D N 0.859 121.282 120.400 0.038 0.000 2.352 131 D HA 0.008 4.646 4.640 -0.003 0.000 0.232 131 D C 1.460 177.776 176.300 0.028 0.000 1.055 131 D CA 0.669 54.691 54.000 0.036 0.000 0.891 131 D CB -0.526 40.306 40.800 0.052 0.000 0.897 131 D HN 0.387 nan 8.370 nan 0.000 0.529 132 G N 1.944 110.760 108.800 0.026 0.000 2.283 132 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.280 132 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.280 132 G C 0.502 175.406 174.900 0.008 0.000 1.029 132 G CA 0.636 45.746 45.100 0.017 0.000 0.840 132 G HN 0.564 nan 8.290 nan 0.000 0.505 133 D N -0.992 119.412 120.400 0.007 0.000 2.340 133 D HA 0.315 4.953 4.640 -0.003 0.000 0.220 133 D C 1.838 178.119 176.300 -0.032 0.000 1.039 133 D CA 0.656 54.641 54.000 -0.026 0.000 0.866 133 D CB -0.506 40.257 40.800 -0.063 0.000 0.913 133 D HN 1.522 nan 8.370 nan 0.000 0.523 134 G N 0.359 109.158 108.800 -0.002 0.000 2.175 134 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.244 134 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.244 134 G C 0.052 174.963 174.900 0.019 0.000 0.982 134 G CA 0.375 45.478 45.100 0.004 0.000 0.641 134 G HN 0.695 nan 8.290 nan 0.000 0.527 135 Q N -0.901 118.919 119.800 0.034 0.000 2.544 135 Q HA 0.769 5.107 4.340 -0.003 0.000 0.291 135 Q C -1.127 174.984 176.000 0.185 0.000 1.068 135 Q CA -1.149 54.710 55.803 0.093 0.000 0.785 135 Q CB 2.526 31.297 28.738 0.055 0.000 1.481 135 Q HN 0.376 nan 8.270 nan 0.000 0.430 136 V N 2.985 123.051 119.914 0.253 0.000 2.347 136 V HA 0.245 4.363 4.120 -0.003 0.000 0.280 136 V C -0.331 176.020 176.094 0.430 0.000 1.021 136 V CA -0.717 61.762 62.300 0.299 0.000 0.847 136 V CB 0.630 32.620 31.823 0.279 0.000 0.990 136 V HN 0.859 nan 8.190 nan 0.000 0.444 137 N N 3.542 122.443 118.700 0.335 0.000 2.448 137 N HA 0.131 4.869 4.740 -0.003 0.000 0.274 137 N C 0.865 176.327 175.510 -0.080 0.000 1.239 137 N CA -0.592 52.564 53.050 0.176 0.000 0.982 137 N CB 0.425 38.962 38.487 0.083 0.000 1.199 137 N HN 0.418 nan 8.380 nan 0.000 0.576 138 Y N -0.075 119.851 120.300 -0.622 0.000 2.128 138 Y HA -0.128 4.419 4.550 -0.004 0.000 0.284 138 Y C 1.834 177.548 175.900 -0.310 0.000 1.154 138 Y CA 1.940 59.501 58.100 -0.899 0.000 1.149 138 Y CB -0.135 37.844 38.460 -0.801 0.000 0.976 138 Y HN 0.569 nan 8.280 nan 0.000 0.505 139 E N 0.228 120.279 120.200 -0.248 0.000 2.085 139 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 139 E C 1.995 178.491 176.600 -0.173 0.000 0.994 139 E CA 1.781 58.053 56.400 -0.214 0.000 0.801 139 E CB -0.318 29.338 29.700 -0.074 0.000 0.743 139 E HN 0.695 nan 8.360 nan 0.000 0.453 140 E N 0.067 120.222 120.200 -0.075 0.000 2.106 140 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 140 E C 1.894 178.493 176.600 -0.003 0.000 0.984 140 E CA 0.546 56.938 56.400 -0.013 0.000 0.806 140 E CB -0.226 29.512 29.700 0.064 0.000 0.750 140 E HN 0.125 nan 8.360 nan 0.000 0.458 141 F N 1.798 121.647 119.950 -0.167 0.000 2.075 141 F HA -0.235 4.291 4.527 -0.002 0.000 0.297 141 F C 2.315 177.984 175.800 -0.217 0.000 1.113 141 F CA 1.568 59.485 58.000 -0.139 0.000 1.218 141 F CB -0.504 38.459 39.000 -0.063 0.000 0.984 141 F HN -0.091 nan 8.300 nan 0.000 0.472 142 V N -1.007 118.715 119.914 -0.320 0.000 2.332 142 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 142 V C 2.221 178.145 176.094 -0.284 0.000 1.055 142 V CA 1.919 63.993 62.300 -0.377 0.000 1.038 142 V CB -1.224 30.344 31.823 -0.424 0.000 0.651 142 V HN 0.389 nan 8.190 nan 0.000 0.450 143 Q N -0.162 119.508 119.800 -0.216 0.000 2.096 143 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 143 Q C 2.248 178.149 176.000 -0.166 0.000 0.982 143 Q CA 2.399 58.110 55.803 -0.154 0.000 0.850 143 Q CB -0.540 28.134 28.738 -0.107 0.000 0.901 143 Q HN 0.765 nan 8.270 nan 0.000 0.422 144 M N -0.872 118.609 119.600 -0.198 0.000 2.346 144 M HA -0.096 4.382 4.480 -0.003 0.000 0.263 144 M C 0.365 176.502 176.300 -0.271 0.000 1.064 144 M CA 0.905 56.078 55.300 -0.211 0.000 1.083 144 M CB 0.277 32.744 32.600 -0.221 0.000 1.399 144 M HN 0.110 nan 8.290 nan 0.000 0.435 145 M N 0.000 119.396 119.600 -0.340 0.000 0.000 145 M HA 0.000 4.478 4.480 -0.003 0.000 0.000 145 M CA 0.000 55.120 55.300 -0.301 0.000 0.000 145 M CB 0.000 32.333 32.600 -0.445 0.000 0.000 145 M HN 0.000 nan 8.290 nan 0.000 0.000