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 2byk_1_C DATA FIRST_RESID 33 DATA SEQUENCE MDTGLITNEV LFLMTKCTEL FVRHLAGAAY TEEFGQRPGE ALKYEHLSQV DATA SEQUENCE VNKNKNLEFL LQIVPQ 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 33 M HA 0.000 nan 4.480 nan 0.000 0.227 33 M C 0.000 176.301 176.300 0.002 0.000 1.140 33 M CA 0.000 55.301 55.300 0.002 0.000 0.988 33 M CB 0.000 32.601 32.600 0.002 0.000 1.302 34 D N 1.924 122.325 120.400 0.002 0.000 2.615 34 D HA 0.223 4.863 4.640 0.000 0.000 0.236 34 D C -0.009 176.292 176.300 0.002 0.000 1.233 34 D CA 0.079 54.080 54.000 0.002 0.000 0.829 34 D CB 0.134 40.936 40.800 0.002 0.000 1.024 34 D HN 0.152 nan 8.370 nan 0.000 0.490 35 T N -1.081 113.474 114.554 0.001 0.000 2.867 35 T HA 0.463 4.813 4.350 0.000 0.000 0.286 35 T C 1.131 175.832 174.700 0.001 0.000 1.022 35 T CA -0.134 61.967 62.100 0.001 0.000 0.933 35 T CB 0.506 69.374 68.868 0.000 0.000 1.280 35 T HN 0.229 nan 8.240 nan 0.000 0.566 36 G N 1.046 109.846 108.800 0.001 0.000 1.993 36 G HA2 -0.190 3.770 3.960 0.000 0.000 0.241 36 G HA3 -0.190 3.770 3.960 0.000 0.000 0.241 36 G C 0.051 174.952 174.900 0.002 0.000 0.727 36 G CA 0.420 45.520 45.100 0.001 0.000 1.019 36 G HN 0.518 nan 8.290 nan 0.000 0.367 37 L N -0.445 120.780 121.223 0.003 0.000 2.476 37 L HA 0.389 4.729 4.340 0.000 0.000 0.255 37 L C 0.722 177.597 176.870 0.007 0.000 1.218 37 L CA -0.919 53.924 54.840 0.005 0.000 0.819 37 L CB 0.506 42.568 42.059 0.005 0.000 1.119 37 L HN 0.094 nan 8.230 nan 0.000 0.485 38 I N 0.235 120.811 120.570 0.009 0.000 2.328 38 I HA 0.140 4.310 4.170 0.000 0.000 0.287 38 I C 0.657 176.785 176.117 0.018 0.000 1.012 38 I CA -0.104 61.204 61.300 0.013 0.000 1.195 38 I CB 1.263 39.271 38.000 0.013 0.000 1.350 38 I HN 0.576 nan 8.210 nan 0.000 0.464 39 T N 1.531 116.097 114.554 0.020 0.000 2.766 39 T HA 0.175 4.525 4.350 0.000 0.000 0.295 39 T C 1.076 175.797 174.700 0.035 0.000 1.024 39 T CA -0.164 61.949 62.100 0.022 0.000 1.018 39 T CB 0.513 69.392 68.868 0.019 0.000 1.002 39 T HN 0.610 nan 8.240 nan 0.000 0.532 40 N N -0.152 118.567 118.700 0.032 0.000 2.270 40 N HA -0.097 4.643 4.740 0.000 0.000 0.181 40 N C 1.937 177.498 175.510 0.084 0.000 1.016 40 N CA 0.822 53.901 53.050 0.049 0.000 0.870 40 N CB -0.044 38.459 38.487 0.027 0.000 0.979 40 N HN 0.818 nan 8.380 nan 0.000 0.431 41 E N 1.026 121.261 120.200 0.058 0.000 2.110 41 E HA -0.132 4.218 4.350 0.000 0.000 0.193 41 E C 1.792 178.493 176.600 0.169 0.000 0.988 41 E CA 0.785 57.236 56.400 0.085 0.000 0.804 41 E CB 0.247 29.965 29.700 0.030 0.000 0.745 41 E HN 0.078 nan 8.360 nan 0.000 0.458 42 V N 1.664 121.640 119.914 0.103 0.000 2.427 42 V HA -0.224 3.897 4.120 0.000 0.000 0.248 42 V C 2.385 178.527 176.094 0.080 0.000 1.051 42 V CA 1.255 63.604 62.300 0.082 0.000 1.048 42 V CB -0.418 31.430 31.823 0.043 0.000 0.666 42 V HN 0.431 nan 8.190 nan 0.000 0.456 43 L N -0.684 120.592 121.223 0.089 0.000 2.056 43 L HA -0.182 4.158 4.340 0.000 0.000 0.207 43 L C 2.400 179.321 176.870 0.086 0.000 1.078 43 L CA 2.244 57.127 54.840 0.071 0.000 0.749 43 L CB -0.401 41.701 42.059 0.072 0.000 0.901 43 L HN 0.429 nan 8.230 nan 0.000 0.433 44 F N 0.518 120.470 119.950 0.004 0.000 2.069 44 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 44 F C 2.240 178.044 175.800 0.007 0.000 1.113 44 F CA 1.916 59.920 58.000 0.006 0.000 1.214 44 F CB -0.449 38.554 39.000 0.005 0.000 0.978 44 F HN 0.044 nan 8.300 nan 0.000 0.474 45 L N 0.187 121.425 121.223 0.025 0.000 2.042 45 L HA -0.234 4.106 4.340 0.000 0.000 0.210 45 L C 2.249 179.038 176.870 -0.134 0.000 1.076 45 L CA 1.748 56.539 54.840 -0.082 0.000 0.749 45 L CB -0.795 41.316 42.059 0.087 0.000 0.893 45 L HN 0.210 nan 8.230 nan 0.000 0.432 46 M N -1.294 118.263 119.600 -0.072 0.000 2.159 46 M HA -0.152 4.328 4.480 0.000 0.000 0.263 46 M C 2.159 178.406 176.300 -0.088 0.000 1.063 46 M CA 1.857 57.118 55.300 -0.065 0.000 1.110 46 M CB -1.570 31.010 32.600 -0.033 0.000 1.374 46 M HN 0.281 nan 8.290 nan 0.000 0.411 47 T N 0.229 114.708 114.554 -0.125 0.000 2.737 47 T HA -0.097 4.253 4.350 0.000 0.000 0.265 47 T C 1.979 176.585 174.700 -0.157 0.000 1.038 47 T CA 0.936 62.962 62.100 -0.122 0.000 1.144 47 T CB 0.018 68.807 68.868 -0.132 0.000 0.866 47 T HN 0.164 nan 8.240 nan 0.000 0.434 48 K N 1.257 121.480 120.400 -0.294 0.000 2.032 48 K HA -0.070 4.250 4.320 0.000 0.000 0.209 48 K C 2.796 179.320 176.600 -0.126 0.000 1.048 48 K CA 1.375 57.499 56.287 -0.271 0.000 0.927 48 K CB -1.180 31.042 32.500 -0.463 0.000 0.712 48 K HN 0.630 nan 8.250 nan 0.000 0.441 49 C N 0.060 119.298 119.300 -0.104 0.000 2.448 49 C HA 0.064 4.524 4.460 0.000 0.000 0.280 49 C C 2.446 177.454 174.990 0.030 0.000 1.398 49 C CA 0.668 59.666 59.018 -0.032 0.000 1.774 49 C CB -1.069 26.646 27.740 -0.041 0.000 1.888 49 C HN 0.311 nan 8.230 nan 0.000 0.519 50 T N 1.008 115.571 114.554 0.016 0.000 2.904 50 T HA -0.074 4.276 4.350 0.000 0.000 0.267 50 T C 1.700 176.479 174.700 0.132 0.000 1.059 50 T CA 1.773 63.922 62.100 0.082 0.000 1.137 50 T CB -0.254 68.638 68.868 0.039 0.000 0.879 50 T HN 0.704 nan 8.240 nan 0.000 0.467 51 E N 0.997 121.231 120.200 0.057 0.000 2.047 51 E HA -0.013 4.337 4.350 0.000 0.000 0.191 51 E C 2.174 178.816 176.600 0.070 0.000 0.987 51 E CA 0.773 57.202 56.400 0.048 0.000 0.799 51 E CB -0.264 29.435 29.700 -0.001 0.000 0.752 51 E HN 0.390 nan 8.360 nan 0.000 0.449 52 L N 0.237 121.502 121.223 0.070 0.000 2.079 52 L HA -0.188 4.152 4.340 0.000 0.000 0.210 52 L C 2.434 179.390 176.870 0.143 0.000 1.081 52 L CA 0.925 55.813 54.840 0.080 0.000 0.752 52 L CB -0.381 41.712 42.059 0.058 0.000 0.896 52 L HN 0.159 nan 8.230 nan 0.000 0.433 53 F N 0.286 120.275 119.950 0.066 0.000 2.113 53 F HA -0.163 4.364 4.527 0.000 0.000 0.297 53 F C 2.291 178.167 175.800 0.127 0.000 1.103 53 F CA 1.320 59.395 58.000 0.125 0.000 1.248 53 F CB -0.346 38.721 39.000 0.112 0.000 0.999 53 F HN -0.277 nan 8.300 nan 0.000 0.475 54 V N 1.214 121.143 119.914 0.026 0.000 2.278 54 V HA -0.366 3.754 4.120 0.000 0.000 0.251 54 V C 2.661 178.670 176.094 -0.141 0.000 1.062 54 V CA 2.435 64.694 62.300 -0.068 0.000 1.038 54 V CB -0.703 31.144 31.823 0.040 0.000 0.646 54 V HN 0.304 nan 8.190 nan 0.000 0.447 55 R N -1.068 119.392 120.500 -0.067 0.000 2.062 55 R HA -0.177 4.163 4.340 0.000 0.000 0.231 55 R C 2.384 178.635 176.300 -0.081 0.000 1.136 55 R CA 1.873 57.940 56.100 -0.055 0.000 0.948 55 R CB -0.600 29.695 30.300 -0.009 0.000 0.845 55 R HN 0.679 nan 8.270 nan 0.000 0.430 56 H N 0.843 119.826 119.070 -0.145 0.000 2.353 56 H HA -0.164 4.392 4.556 0.000 0.000 0.298 56 H C 1.812 177.015 175.328 -0.209 0.000 1.103 56 H CA 1.805 57.770 56.048 -0.139 0.000 1.293 56 H CB -0.176 29.526 29.762 -0.099 0.000 1.372 56 H HN 0.089 nan 8.280 nan 0.000 0.501 57 L N 0.152 121.055 121.223 -0.533 0.000 2.072 57 L HA 0.090 4.430 4.340 0.000 0.000 0.205 57 L C 2.481 179.167 176.870 -0.307 0.000 1.079 57 L CA 1.889 56.399 54.840 -0.550 0.000 0.752 57 L CB -1.333 40.285 42.059 -0.736 0.000 0.906 57 L HN 0.382 nan 8.230 nan 0.000 0.436 58 A N -0.570 122.121 122.820 -0.214 0.000 1.902 58 A HA -0.053 4.267 4.320 0.000 0.000 0.217 58 A C 2.298 179.853 177.584 -0.049 0.000 1.181 58 A CA 1.527 53.507 52.037 -0.095 0.000 0.623 58 A CB -1.516 17.442 19.000 -0.071 0.000 0.818 58 A HN 0.511 nan 8.150 nan 0.000 0.443 59 G N -0.923 107.822 108.800 -0.090 0.000 2.421 59 G HA2 0.123 4.083 3.960 0.000 0.000 0.217 59 G HA3 0.123 4.083 3.960 0.000 0.000 0.217 59 G C 1.639 176.519 174.900 -0.034 0.000 1.143 59 G CA 1.203 46.283 45.100 -0.033 0.000 0.784 59 G HN 0.741 nan 8.290 nan 0.000 0.541 60 A N 1.196 123.904 122.820 -0.188 0.000 1.898 60 A HA 0.369 4.689 4.320 0.000 0.000 0.216 60 A C 2.766 180.287 177.584 -0.105 0.000 1.181 60 A CA 1.978 53.893 52.037 -0.203 0.000 0.620 60 A CB -0.674 18.077 19.000 -0.415 0.000 0.819 60 A HN 0.657 nan 8.150 nan 0.000 0.442 61 A N -1.876 120.896 122.820 -0.081 0.000 1.969 61 A HA -0.060 4.260 4.320 0.000 0.000 0.218 61 A C 2.112 179.696 177.584 0.001 0.000 1.169 61 A CA 1.551 53.565 52.037 -0.039 0.000 0.635 61 A CB -0.660 18.339 19.000 -0.003 0.000 0.810 61 A HN 0.684 nan 8.150 nan 0.000 0.445 62 Y N 0.408 120.699 120.300 -0.015 0.000 2.243 62 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 62 Y C 2.683 178.611 175.900 0.047 0.000 1.124 62 Y CA 2.097 60.251 58.100 0.090 0.000 1.159 62 Y CB -0.291 38.225 38.460 0.093 0.000 1.008 62 Y HN 0.277 nan 8.280 nan 0.000 0.527 63 T N 0.284 114.915 114.554 0.128 0.000 2.821 63 T HA -0.157 4.193 4.350 0.000 0.000 0.267 63 T C 1.722 176.359 174.700 -0.105 0.000 1.046 63 T CA 1.414 63.538 62.100 0.040 0.000 1.139 63 T CB -0.175 68.722 68.868 0.049 0.000 0.871 63 T HN 0.287 nan 8.240 nan 0.000 0.454 64 E N 0.690 120.806 120.200 -0.142 0.000 2.118 64 E HA -0.144 4.206 4.350 0.000 0.000 0.195 64 E C 2.168 178.572 176.600 -0.327 0.000 0.992 64 E CA 1.296 57.581 56.400 -0.190 0.000 0.804 64 E CB -0.012 29.589 29.700 -0.165 0.000 0.741 64 E HN 0.513 nan 8.360 nan 0.000 0.458 65 E N -1.041 118.827 120.200 -0.553 0.000 2.099 65 E HA -0.013 4.337 4.350 0.000 0.000 0.191 65 E C 1.295 177.279 176.600 -1.027 0.000 0.962 65 E CA 0.744 56.572 56.400 -0.954 0.000 0.826 65 E CB -0.141 28.549 29.700 -1.683 0.000 0.788 65 E HN 0.172 nan 8.360 nan 0.000 0.461 66 F N -0.204 119.439 119.950 -0.512 0.000 2.678 66 F HA 0.431 4.958 4.527 -0.000 0.000 0.305 66 F C 1.557 177.204 175.800 -0.254 0.000 1.090 66 F CA 0.008 57.747 58.000 -0.435 0.000 1.272 66 F CB 0.297 38.882 39.000 -0.693 0.000 1.060 66 F HN 0.224 nan 8.300 nan 0.000 0.576 67 G N 2.060 110.802 108.800 -0.097 0.000 2.685 67 G HA2 -0.457 3.503 3.960 0.000 0.000 0.329 67 G HA3 -0.457 3.503 3.960 0.000 0.000 0.329 67 G C 1.294 176.241 174.900 0.077 0.000 1.271 67 G CA 1.122 46.216 45.100 -0.010 0.000 1.003 67 G HN 0.509 nan 8.290 nan 0.000 0.549 68 Q N 0.532 120.370 119.800 0.064 0.000 2.432 68 Q HA 0.147 4.487 4.340 0.000 0.000 0.205 68 Q C 1.561 177.624 176.000 0.106 0.000 0.945 68 Q CA 0.652 56.505 55.803 0.083 0.000 0.924 68 Q CB 0.133 28.900 28.738 0.048 0.000 1.016 68 Q HN 0.639 nan 8.270 nan 0.000 0.503 69 R N 2.976 123.541 120.500 0.108 0.000 2.484 69 R HA 0.129 4.469 4.340 0.000 0.000 0.293 69 R C -2.161 174.238 176.300 0.166 0.000 1.023 69 R CA -0.990 55.175 56.100 0.108 0.000 1.037 69 R CB 0.549 30.912 30.300 0.105 0.000 0.951 69 R HN 0.195 nan 8.270 nan 0.000 0.418 70 P HA 0.173 nan 4.420 nan 0.000 0.284 70 P C -0.489 176.847 177.300 0.060 0.000 1.287 70 P CA -0.171 62.993 63.100 0.106 0.000 0.824 70 P CB 0.780 32.505 31.700 0.041 0.000 1.180 71 G N -0.002 108.807 108.800 0.015 0.000 2.395 71 G HA2 -0.195 3.765 3.960 0.000 0.000 0.300 71 G HA3 -0.195 3.765 3.960 0.000 0.000 0.300 71 G C 0.100 174.957 174.900 -0.071 0.000 0.998 71 G CA 0.226 45.306 45.100 -0.033 0.000 1.046 71 G HN 0.556 nan 8.290 nan 0.000 0.513 72 E N -0.809 119.339 120.200 -0.086 0.000 2.259 72 E HA 0.720 5.070 4.350 0.000 0.000 0.257 72 E C 0.342 176.797 176.600 -0.241 0.000 0.998 72 E CA -0.288 55.863 56.400 -0.414 0.000 0.866 72 E CB 1.591 30.423 29.700 -1.447 0.000 1.220 72 E HN 0.660 nan 8.360 nan 0.000 0.415 73 A N 1.570 124.224 122.820 -0.277 0.000 2.253 73 A HA 0.348 4.668 4.320 0.000 0.000 0.316 73 A C -0.579 177.125 177.584 0.201 0.000 1.327 73 A CA -0.533 51.500 52.037 -0.006 0.000 0.917 73 A CB -0.022 18.996 19.000 0.030 0.000 1.162 73 A HN 0.345 nan 8.150 nan 0.000 0.535 74 L N 3.673 125.077 121.223 0.302 0.000 2.369 74 L HA 0.347 4.687 4.340 0.000 0.000 0.279 74 L C -0.080 176.952 176.870 0.271 0.000 1.108 74 L CA 0.409 55.553 54.840 0.507 0.000 0.852 74 L CB 0.179 42.484 42.059 0.411 0.000 1.169 74 L HN 0.553 nan 8.230 nan 0.000 0.452 75 K N 3.691 124.139 120.400 0.082 0.000 2.210 75 K HA 0.126 4.446 4.320 0.000 0.000 0.236 75 K C 0.400 176.913 176.600 -0.145 0.000 1.016 75 K CA -0.523 55.655 56.287 -0.182 0.000 0.913 75 K CB 0.483 32.727 32.500 -0.426 0.000 1.141 75 K HN 0.559 nan 8.250 nan 0.000 0.462 76 Y N 2.202 122.415 120.300 -0.145 0.000 2.145 76 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 76 Y C 1.836 177.685 175.900 -0.085 0.000 1.145 76 Y CA 2.458 60.510 58.100 -0.080 0.000 1.148 76 Y CB -0.013 38.411 38.460 -0.059 0.000 0.981 76 Y HN 0.753 nan 8.280 nan 0.000 0.507 77 E N -1.464 118.663 120.200 -0.121 0.000 2.273 77 E HA -0.294 4.056 4.350 0.000 0.000 0.198 77 E C 1.570 178.094 176.600 -0.127 0.000 1.002 77 E CA 1.963 58.282 56.400 -0.136 0.000 0.828 77 E CB -0.798 28.871 29.700 -0.052 0.000 0.747 77 E HN 0.732 nan 8.360 nan 0.000 0.491 78 H N 0.392 119.377 119.070 -0.142 0.000 2.436 78 H HA 0.058 4.614 4.556 0.000 0.000 0.294 78 H C 2.136 177.353 175.328 -0.185 0.000 1.048 78 H CA 0.751 56.712 56.048 -0.146 0.000 1.353 78 H CB 0.136 29.855 29.762 -0.072 0.000 1.414 78 H HN 0.091 nan 8.280 nan 0.000 0.536 79 L N 0.433 121.570 121.223 -0.145 0.000 2.007 79 L HA -0.157 4.183 4.340 0.000 0.000 0.205 79 L C 2.782 179.490 176.870 -0.270 0.000 1.073 79 L CA 1.273 55.982 54.840 -0.217 0.000 0.744 79 L CB -0.571 41.313 42.059 -0.291 0.000 0.898 79 L HN 0.336 nan 8.230 nan 0.000 0.435 80 S N -0.617 114.813 115.700 -0.452 0.000 2.420 80 S HA -0.325 4.145 4.470 0.000 0.000 0.237 80 S C 1.880 176.387 174.600 -0.155 0.000 1.023 80 S CA 1.680 59.698 58.200 -0.304 0.000 0.991 80 S CB -0.505 62.509 63.200 -0.310 0.000 0.792 80 S HN 0.503 nan 8.310 nan 0.000 0.488 81 Q N 1.171 120.890 119.800 -0.135 0.000 1.990 81 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 81 Q C 2.268 178.220 176.000 -0.079 0.000 0.980 81 Q CA 2.141 57.893 55.803 -0.084 0.000 0.832 81 Q CB -0.414 28.285 28.738 -0.065 0.000 0.897 81 Q HN 0.611 nan 8.270 nan 0.000 0.427 82 V N -0.447 119.415 119.914 -0.087 0.000 2.261 82 V HA -0.210 3.910 4.120 0.000 0.000 0.246 82 V C 2.423 178.486 176.094 -0.051 0.000 1.047 82 V CA 1.618 63.875 62.300 -0.073 0.000 1.015 82 V CB -1.251 30.521 31.823 -0.086 0.000 0.642 82 V HN 0.226 nan 8.190 nan 0.000 0.446 83 V N 1.103 120.976 119.914 -0.068 0.000 2.439 83 V HA -0.302 3.818 4.120 0.000 0.000 0.253 83 V C 2.528 178.598 176.094 -0.039 0.000 1.074 83 V CA 2.518 64.784 62.300 -0.057 0.000 1.076 83 V CB -1.035 30.729 31.823 -0.099 0.000 0.664 83 V HN 0.642 nan 8.190 nan 0.000 0.461 84 N N -0.784 117.889 118.700 -0.045 0.000 2.416 84 N HA -0.075 4.665 4.740 0.000 0.000 0.177 84 N C 1.837 177.337 175.510 -0.016 0.000 1.036 84 N CA 0.938 53.970 53.050 -0.029 0.000 0.901 84 N CB 0.223 38.689 38.487 -0.035 0.000 0.976 84 N HN 0.561 nan 8.380 nan 0.000 0.444 85 K N 0.140 120.530 120.400 -0.018 0.000 2.225 85 K HA 0.076 4.396 4.320 0.000 0.000 0.204 85 K C -0.145 176.462 176.600 0.012 0.000 1.047 85 K CA -0.006 56.276 56.287 -0.010 0.000 0.970 85 K CB 0.238 32.723 32.500 -0.025 0.000 0.939 85 K HN -0.057 nan 8.250 nan 0.000 0.472 86 N N 2.174 120.888 118.700 0.023 0.000 2.483 86 N HA -0.044 4.696 4.740 0.000 0.000 0.264 86 N C 0.336 175.895 175.510 0.082 0.000 1.197 86 N CA 0.239 53.324 53.050 0.059 0.000 0.927 86 N CB 1.340 39.879 38.487 0.086 0.000 1.065 86 N HN 0.077 nan 8.380 nan 0.000 0.461 87 K N 2.081 122.531 120.400 0.084 0.000 2.103 87 K HA -0.051 4.269 4.320 0.000 0.000 0.204 87 K C 0.950 177.632 176.600 0.136 0.000 1.052 87 K CA 1.113 57.454 56.287 0.090 0.000 0.945 87 K CB -0.092 32.447 32.500 0.065 0.000 0.722 87 K HN 0.637 nan 8.250 nan 0.000 0.443 88 N N 0.227 119.024 118.700 0.162 0.000 2.515 88 N HA -0.100 4.640 4.740 0.000 0.000 0.185 88 N C 0.952 176.701 175.510 0.399 0.000 1.109 88 N CA 0.829 54.006 53.050 0.212 0.000 0.903 88 N CB -0.118 38.472 38.487 0.171 0.000 0.969 88 N HN 0.283 nan 8.380 nan 0.000 0.450 89 L N -0.417 121.011 121.223 0.341 0.000 2.693 89 L HA 0.246 4.586 4.340 0.000 0.000 0.235 89 L C 1.910 178.858 176.870 0.130 0.000 1.127 89 L CA 0.033 55.066 54.840 0.323 0.000 0.914 89 L CB 0.002 42.172 42.059 0.185 0.000 1.193 89 L HN 0.184 nan 8.230 nan 0.000 0.502 90 E N 1.453 121.761 120.200 0.181 0.000 2.265 90 E HA -0.230 4.120 4.350 0.000 0.000 0.196 90 E C 2.002 178.654 176.600 0.087 0.000 0.996 90 E CA 1.173 57.631 56.400 0.096 0.000 0.832 90 E CB 0.016 29.776 29.700 0.100 0.000 0.756 90 E HN 0.616 nan 8.360 nan 0.000 0.491 91 F N -0.832 119.136 119.950 0.030 0.000 2.451 91 F HA 0.032 4.559 4.527 0.000 0.000 0.299 91 F C 1.314 177.124 175.800 0.018 0.000 1.101 91 F CA 0.403 58.410 58.000 0.012 0.000 1.436 91 F CB -0.098 38.894 39.000 -0.012 0.000 1.074 91 F HN -0.086 nan 8.300 nan 0.000 0.553 92 L N 0.588 121.359 121.223 -0.752 0.000 2.628 92 L HA 0.158 4.498 4.340 0.000 0.000 0.229 92 L C 1.863 178.592 176.870 -0.235 0.000 1.137 92 L CA -0.171 54.309 54.840 -0.600 0.000 0.909 92 L CB -0.206 41.450 42.059 -0.672 0.000 1.137 92 L HN 0.298 nan 8.230 nan 0.000 0.470 93 L N -0.379 120.761 121.223 -0.139 0.000 2.043 93 L HA -0.236 4.104 4.340 0.000 0.000 0.212 93 L C 2.469 179.317 176.870 -0.036 0.000 1.075 93 L CA 1.281 56.083 54.840 -0.063 0.000 0.752 93 L CB -0.325 41.718 42.059 -0.027 0.000 0.891 93 L HN 0.448 nan 8.230 nan 0.000 0.432 94 Q N -0.642 119.139 119.800 -0.032 0.000 2.331 94 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 94 Q C 2.102 178.098 176.000 -0.006 0.000 0.944 94 Q CA 0.860 56.657 55.803 -0.009 0.000 0.892 94 Q CB 0.176 28.914 28.738 0.000 0.000 0.983 94 Q HN 0.510 nan 8.270 nan 0.000 0.482 95 I N -0.522 120.029 120.570 -0.032 0.000 2.584 95 I HA -0.020 4.150 4.170 0.000 0.000 0.255 95 I C 0.844 176.976 176.117 0.025 0.000 1.145 95 I CA 0.542 61.833 61.300 -0.016 0.000 1.462 95 I CB -0.230 37.736 38.000 -0.057 0.000 1.102 95 I HN -0.228 nan 8.210 nan 0.000 0.433 96 V N 3.353 123.273 119.914 0.009 0.000 2.383 96 V HA 0.329 4.449 4.120 0.000 0.000 0.264 96 V C -2.433 173.695 176.094 0.058 0.000 1.001 96 V CA -1.178 61.161 62.300 0.065 0.000 0.828 96 V CB 0.983 32.779 31.823 -0.046 0.000 1.069 96 V HN 0.055 nan 8.190 nan 0.000 0.451 97 P HA 0.366 nan 4.420 nan 0.000 0.279 97 P C -0.131 177.267 177.300 0.163 0.000 1.282 97 P CA -0.405 62.756 63.100 0.103 0.000 0.788 97 P CB 0.806 32.555 31.700 0.081 0.000 1.139 98 Q N 0.000 119.863 119.800 0.105 0.000 2.315 98 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 98 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 98 Q CB 0.000 28.768 28.738 0.049 0.000 1.108 98 Q HN 0.000 nan 8.270 nan 0.000 0.481