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 2dge_1_C DATA FIRST_RESID 71 DATA SEQUENCE QTLDIQRGAT LFNRACIGCH DTGGNIIQPG ATLFTKDLER NGVDTEEEIY DATA SEQUENCE RVTYFGKGRM PGFGEKcTPR GQcTFGPRLQ DEEIKLLAEF VKFQADQGWP DATA SEQUENCE TV 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 71 Q HA 0.000 nan 4.340 nan 0.000 0.214 71 Q C 0.000 175.939 176.000 -0.102 0.000 1.003 71 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 71 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 72 T N -1.901 112.562 114.554 -0.153 0.000 2.881 72 T HA 0.503 4.846 4.350 -0.010 0.000 0.278 72 T C 1.173 175.812 174.700 -0.101 0.000 0.982 72 T CA -0.815 61.212 62.100 -0.123 0.000 0.989 72 T CB 0.604 69.383 68.868 -0.149 0.000 1.058 72 T HN 0.584 nan 8.240 nan 0.000 0.529 73 L N 0.138 121.316 121.223 -0.075 0.000 2.042 73 L HA -0.072 4.262 4.340 -0.010 0.000 0.210 73 L C 2.406 179.236 176.870 -0.066 0.000 1.076 73 L CA 1.398 56.202 54.840 -0.060 0.000 0.749 73 L CB -0.637 41.395 42.059 -0.045 0.000 0.893 73 L HN 0.659 nan 8.230 nan 0.000 0.432 74 D N -0.005 120.352 120.400 -0.073 0.000 2.117 74 D HA -0.147 4.487 4.640 -0.010 0.000 0.197 74 D C 2.233 178.493 176.300 -0.065 0.000 0.987 74 D CA 1.051 55.014 54.000 -0.062 0.000 0.829 74 D CB 0.017 40.782 40.800 -0.058 0.000 0.961 74 D HN 0.130 nan 8.370 nan 0.000 0.460 75 I N 0.936 121.440 120.570 -0.110 0.000 2.252 75 I HA -0.184 3.979 4.170 -0.010 0.000 0.245 75 I C 2.262 178.353 176.117 -0.044 0.000 1.102 75 I CA 1.057 62.314 61.300 -0.071 0.000 1.385 75 I CB -1.019 36.803 38.000 -0.297 0.000 1.064 75 I HN 0.123 nan 8.210 nan 0.000 0.414 76 Q N 0.035 119.792 119.800 -0.073 0.000 2.061 76 Q HA -0.260 4.074 4.340 -0.010 0.000 0.204 76 Q C 2.372 178.308 176.000 -0.107 0.000 0.984 76 Q CA 1.841 57.601 55.803 -0.072 0.000 0.846 76 Q CB -0.214 28.491 28.738 -0.055 0.000 0.902 76 Q HN 0.281 nan 8.270 nan 0.000 0.421 77 R N 0.308 120.751 120.500 -0.095 0.000 2.075 77 R HA -0.085 4.249 4.340 -0.010 0.000 0.232 77 R C 2.187 178.393 176.300 -0.157 0.000 1.126 77 R CA 1.593 57.634 56.100 -0.098 0.000 0.963 77 R CB -0.819 29.443 30.300 -0.062 0.000 0.858 77 R HN 0.325 nan 8.270 nan 0.000 0.435 78 G N -0.264 108.424 108.800 -0.185 0.000 2.446 78 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.217 78 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.217 78 G C 1.543 175.946 174.900 -0.828 0.000 1.168 78 G CA 0.909 45.813 45.100 -0.327 0.000 0.771 78 G HN 0.489 nan 8.290 nan 0.000 0.551 79 A N 0.103 122.346 122.820 -0.963 0.000 1.902 79 A HA -0.009 4.305 4.320 -0.010 0.000 0.217 79 A C 2.539 179.920 177.584 -0.337 0.000 1.181 79 A CA 2.461 53.956 52.037 -0.902 0.000 0.623 79 A CB -0.961 17.824 19.000 -0.359 0.000 0.818 79 A HN 0.307 nan 8.150 nan 0.000 0.443 80 T N 0.604 115.026 114.554 -0.219 0.000 2.684 80 T HA -0.120 4.224 4.350 -0.010 0.000 0.267 80 T C 1.807 176.449 174.700 -0.097 0.000 1.036 80 T CA 1.596 63.629 62.100 -0.110 0.000 1.148 80 T CB -0.422 68.395 68.868 -0.085 0.000 0.863 80 T HN 0.374 nan 8.240 nan 0.000 0.436 81 L N -0.327 120.821 121.223 -0.125 0.000 2.083 81 L HA -0.021 4.313 4.340 -0.010 0.000 0.209 81 L C 2.252 179.068 176.870 -0.091 0.000 1.083 81 L CA 1.212 55.990 54.840 -0.104 0.000 0.752 81 L CB -0.524 41.473 42.059 -0.102 0.000 0.899 81 L HN 0.195 nan 8.230 nan 0.000 0.433 82 F N 1.016 120.817 119.950 -0.248 0.000 2.146 82 F HA -0.194 4.327 4.527 -0.009 0.000 0.298 82 F C 2.184 177.946 175.800 -0.063 0.000 1.096 82 F CA 1.755 59.668 58.000 -0.145 0.000 1.275 82 F CB -0.313 38.585 39.000 -0.170 0.000 1.008 82 F HN 0.093 nan 8.300 nan 0.000 0.480 83 N N -0.482 118.264 118.700 0.078 0.000 2.309 83 N HA -0.140 4.594 4.740 -0.010 0.000 0.182 83 N C 1.725 177.207 175.510 -0.047 0.000 1.018 83 N CA 0.689 53.761 53.050 0.038 0.000 0.876 83 N CB -0.035 38.487 38.487 0.058 0.000 0.972 83 N HN 0.288 nan 8.380 nan 0.000 0.434 84 R N 0.029 120.486 120.500 -0.072 0.000 2.100 84 R HA 0.139 4.473 4.340 -0.010 0.000 0.220 84 R C 1.624 177.865 176.300 -0.098 0.000 1.091 84 R CA 1.173 57.231 56.100 -0.069 0.000 0.986 84 R CB 0.177 30.442 30.300 -0.059 0.000 0.888 84 R HN 0.121 nan 8.270 nan 0.000 0.444 85 A N -1.336 121.373 122.820 -0.185 0.000 2.287 85 A HA 0.120 4.434 4.320 -0.010 0.000 0.214 85 A C 1.422 178.828 177.584 -0.296 0.000 1.228 85 A CA -0.102 51.800 52.037 -0.225 0.000 0.939 85 A CB 0.361 19.129 19.000 -0.386 0.000 0.992 85 A HN 0.352 nan 8.150 nan 0.000 0.502 86 C N -0.635 118.392 119.300 -0.455 0.000 3.449 86 C HA 0.241 4.694 4.460 -0.010 0.000 0.404 86 C C 2.078 176.767 174.990 -0.501 0.000 1.383 86 C CA 0.233 58.908 59.018 -0.571 0.000 1.936 86 C CB -0.807 26.290 27.740 -1.070 0.000 2.738 86 C HN 0.731 nan 8.230 nan 0.000 0.663 87 I N 0.999 121.307 120.570 -0.438 0.000 3.001 87 I HA 0.165 4.329 4.170 -0.010 0.000 0.268 87 I C 2.079 178.138 176.117 -0.095 0.000 1.267 87 I CA 1.513 62.700 61.300 -0.189 0.000 1.472 87 I CB -0.746 37.237 38.000 -0.028 0.000 1.089 87 I HN 0.195 nan 8.210 nan 0.000 0.468 88 G N 0.830 109.564 108.800 -0.110 0.000 2.450 88 G HA2 -0.199 3.754 3.960 -0.010 0.000 0.220 88 G HA3 -0.199 3.754 3.960 -0.010 0.000 0.220 88 G C 1.327 176.161 174.900 -0.109 0.000 1.130 88 G CA 1.356 46.409 45.100 -0.080 0.000 0.760 88 G HN 0.590 nan 8.290 nan 0.000 0.557 89 C N -1.598 117.591 119.300 -0.185 0.000 3.270 89 C HA 0.368 4.821 4.460 -0.010 0.000 0.369 89 C C 1.023 175.796 174.990 -0.362 0.000 1.326 89 C CA -0.432 58.402 59.018 -0.307 0.000 1.846 89 C CB -0.205 27.265 27.740 -0.450 0.000 2.534 89 C HN 0.469 nan 8.230 nan 0.000 0.649 90 H N 0.357 119.395 119.070 -0.053 0.000 2.492 90 H HA 0.201 4.751 4.556 -0.010 0.000 0.264 90 H C -0.566 174.794 175.328 0.054 0.000 1.150 90 H CA -0.257 55.789 56.048 -0.004 0.000 0.962 90 H CB -0.183 29.619 29.762 0.066 0.000 1.766 90 H HN 0.376 nan 8.280 nan 0.000 0.589 91 D N 1.781 122.249 120.400 0.114 0.000 2.525 91 D HA -0.078 4.556 4.640 -0.010 0.000 0.235 91 D C 0.982 177.344 176.300 0.102 0.000 1.137 91 D CA 1.667 55.756 54.000 0.149 0.000 0.868 91 D CB 0.698 41.549 40.800 0.085 0.000 1.180 91 D HN 0.530 nan 8.370 nan 0.000 0.465 92 T N 0.873 115.509 114.554 0.137 0.000 4.093 92 T HA -0.220 4.123 4.350 -0.010 0.000 0.334 92 T C 1.165 175.692 174.700 -0.288 0.000 0.773 92 T CA 1.521 63.656 62.100 0.059 0.000 1.900 92 T CB -2.279 66.658 68.868 0.116 0.000 1.911 92 T HN 1.625 nan 8.240 nan 0.000 0.844 93 G N -1.364 106.970 108.800 -0.777 0.000 2.176 93 G HA2 0.125 4.079 3.960 -0.010 0.000 0.253 93 G HA3 0.125 4.079 3.960 -0.010 0.000 0.253 93 G C 0.882 175.511 174.900 -0.451 0.000 0.979 93 G CA 0.531 44.638 45.100 -1.655 0.000 0.641 93 G HN 1.886 nan 8.290 nan 0.000 0.530 94 G N -0.701 108.045 108.800 -0.090 0.000 2.509 94 G HA2 0.503 4.457 3.960 -0.010 0.000 0.269 94 G HA3 0.503 4.457 3.960 -0.010 0.000 0.269 94 G C -0.171 174.814 174.900 0.141 0.000 1.416 94 G CA 0.216 45.343 45.100 0.047 0.000 1.052 94 G HN 0.757 nan 8.290 nan 0.000 0.542 95 N N -0.512 118.238 118.700 0.083 0.000 2.599 95 N HA 0.060 4.794 4.740 -0.010 0.000 0.283 95 N C 0.868 176.367 175.510 -0.017 0.000 1.160 95 N CA -0.550 52.536 53.050 0.060 0.000 0.869 95 N CB 1.444 40.010 38.487 0.131 0.000 1.448 95 N HN 0.487 nan 8.380 nan 0.000 0.535 96 I N 0.774 121.304 120.570 -0.067 0.000 2.830 96 I HA 0.110 4.274 4.170 -0.010 0.000 0.263 96 I C 0.715 176.804 176.117 -0.046 0.000 1.230 96 I CA 0.695 61.964 61.300 -0.052 0.000 1.480 96 I CB 0.121 38.086 38.000 -0.057 0.000 1.095 96 I HN 0.325 nan 8.210 nan 0.000 0.455 97 I N 0.040 120.577 120.570 -0.054 0.000 2.729 97 I HA 0.048 4.212 4.170 -0.010 0.000 0.256 97 I C 0.949 177.057 176.117 -0.015 0.000 1.115 97 I CA 0.406 61.683 61.300 -0.037 0.000 1.446 97 I CB 0.273 38.243 38.000 -0.050 0.000 1.176 97 I HN 0.192 nan 8.210 nan 0.000 0.446 98 Q N 2.031 121.829 119.800 -0.002 0.000 2.413 98 Q HA 0.375 4.709 4.340 -0.010 0.000 0.258 98 Q C -2.571 173.441 176.000 0.019 0.000 1.037 98 Q CA -2.380 53.432 55.803 0.014 0.000 0.764 98 Q CB 1.198 29.955 28.738 0.031 0.000 1.217 98 Q HN -0.082 nan 8.270 nan 0.000 0.490 99 P HA 0.126 nan 4.420 nan 0.000 0.265 99 P C 0.446 177.753 177.300 0.011 0.000 1.187 99 P CA 1.170 64.272 63.100 0.003 0.000 0.766 99 P CB 0.775 32.473 31.700 -0.004 0.000 0.820 100 G N 2.187 110.992 108.800 0.008 0.000 2.168 100 G HA2 -0.208 3.745 3.960 -0.010 0.000 0.263 100 G HA3 -0.208 3.745 3.960 -0.010 0.000 0.263 100 G C 0.545 175.469 174.900 0.040 0.000 0.977 100 G CA 0.171 45.281 45.100 0.016 0.000 0.659 100 G HN 0.824 nan 8.290 nan 0.000 0.533 101 A N 0.308 123.161 122.820 0.056 0.000 2.749 101 A HA 0.684 4.998 4.320 -0.010 0.000 0.299 101 A C 1.040 178.696 177.584 0.120 0.000 1.105 101 A CA 1.202 53.290 52.037 0.085 0.000 0.987 101 A CB -0.223 18.830 19.000 0.090 0.000 1.180 101 A HN 1.539 nan 8.150 nan 0.000 0.528 102 T N -2.193 112.427 114.554 0.110 0.000 2.698 102 T HA 0.383 4.727 4.350 -0.010 0.000 0.295 102 T C 0.824 175.601 174.700 0.128 0.000 1.007 102 T CA -0.262 61.923 62.100 0.141 0.000 0.980 102 T CB 0.258 69.221 68.868 0.159 0.000 1.036 102 T HN 0.206 nan 8.240 nan 0.000 0.526 103 L N -0.279 120.977 121.223 0.056 0.000 2.653 103 L HA 0.348 4.681 4.340 -0.010 0.000 0.232 103 L C -0.094 176.887 176.870 0.185 0.000 1.169 103 L CA -0.391 54.478 54.840 0.048 0.000 0.951 103 L CB -0.663 41.378 42.059 -0.031 0.000 1.181 103 L HN 0.492 nan 8.230 nan 0.000 0.460 104 F N -0.189 119.792 119.950 0.052 0.000 2.382 104 F HA 0.100 4.621 4.527 -0.009 0.000 0.331 104 F C 2.028 177.886 175.800 0.096 0.000 1.121 104 F CA -0.065 58.017 58.000 0.137 0.000 1.183 104 F CB 0.962 39.993 39.000 0.052 0.000 1.207 104 F HN -0.169 nan 8.300 nan 0.000 0.555 105 T N 0.826 115.525 114.554 0.241 0.000 2.665 105 T HA -0.211 4.132 4.350 -0.010 0.000 0.268 105 T C 2.027 176.796 174.700 0.114 0.000 1.035 105 T CA 1.505 63.680 62.100 0.125 0.000 1.151 105 T CB -0.129 68.786 68.868 0.078 0.000 0.862 105 T HN 0.443 nan 8.240 nan 0.000 0.438 106 K N 0.687 121.164 120.400 0.128 0.000 2.057 106 K HA -0.123 4.191 4.320 -0.010 0.000 0.207 106 K C 2.078 178.723 176.600 0.075 0.000 1.049 106 K CA 1.458 57.794 56.287 0.082 0.000 0.931 106 K CB -0.298 32.239 32.500 0.061 0.000 0.714 106 K HN 0.332 nan 8.250 nan 0.000 0.440 107 D N 1.111 121.569 120.400 0.098 0.000 2.097 107 D HA -0.094 4.539 4.640 -0.010 0.000 0.197 107 D C 2.073 178.422 176.300 0.082 0.000 0.984 107 D CA 0.783 54.833 54.000 0.083 0.000 0.826 107 D CB -0.300 40.557 40.800 0.096 0.000 0.973 107 D HN 0.079 nan 8.370 nan 0.000 0.460 108 L N 0.803 122.084 121.223 0.096 0.000 2.043 108 L HA -0.207 4.127 4.340 -0.010 0.000 0.212 108 L C 2.344 179.253 176.870 0.063 0.000 1.075 108 L CA 1.346 56.234 54.840 0.081 0.000 0.752 108 L CB -0.396 41.713 42.059 0.082 0.000 0.891 108 L HN 0.048 nan 8.230 nan 0.000 0.432 109 E N -0.330 119.905 120.200 0.058 0.000 2.047 109 E HA -0.213 4.131 4.350 -0.010 0.000 0.191 109 E C 2.361 178.985 176.600 0.041 0.000 0.987 109 E CA 0.852 57.279 56.400 0.045 0.000 0.799 109 E CB -0.045 29.678 29.700 0.039 0.000 0.752 109 E HN 0.305 nan 8.360 nan 0.000 0.449 110 R N 0.493 121.018 120.500 0.042 0.000 2.127 110 R HA -0.106 4.228 4.340 -0.010 0.000 0.238 110 R C 1.195 177.517 176.300 0.037 0.000 1.134 110 R CA 1.469 57.590 56.100 0.035 0.000 0.975 110 R CB -0.050 30.270 30.300 0.033 0.000 0.865 110 R HN 0.132 nan 8.270 nan 0.000 0.447 111 N N -1.509 117.218 118.700 0.045 0.000 2.280 111 N HA 0.090 4.824 4.740 -0.010 0.000 0.192 111 N C 0.398 175.937 175.510 0.048 0.000 1.109 111 N CA 0.510 53.588 53.050 0.047 0.000 0.855 111 N CB 1.320 39.841 38.487 0.057 0.000 0.974 111 N HN 0.285 nan 8.380 nan 0.000 0.482 112 G N 0.331 109.158 108.800 0.045 0.000 2.147 112 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.244 112 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.244 112 G C 0.095 175.028 174.900 0.053 0.000 1.005 112 G CA 0.265 45.392 45.100 0.044 0.000 0.713 112 G HN 0.203 nan 8.290 nan 0.000 0.515 113 V N 1.334 121.284 119.914 0.061 0.000 2.802 113 V HA 0.240 4.354 4.120 -0.010 0.000 0.350 113 V C 1.188 177.322 176.094 0.066 0.000 1.233 113 V CA 0.334 62.677 62.300 0.071 0.000 1.337 113 V CB 0.481 32.353 31.823 0.082 0.000 1.497 113 V HN 0.546 nan 8.190 nan 0.000 0.616 114 D N -0.200 120.233 120.400 0.055 0.000 2.366 114 D HA -0.022 4.612 4.640 -0.010 0.000 0.205 114 D C 1.067 177.391 176.300 0.040 0.000 1.022 114 D CA 0.484 54.511 54.000 0.045 0.000 0.868 114 D CB 0.375 41.197 40.800 0.037 0.000 0.953 114 D HN 0.524 nan 8.370 nan 0.000 0.514 115 T N -1.571 113.010 114.554 0.046 0.000 2.910 115 T HA 0.178 4.522 4.350 -0.010 0.000 0.293 115 T C 1.015 175.752 174.700 0.061 0.000 1.015 115 T CA -0.576 61.550 62.100 0.044 0.000 1.094 115 T CB 2.577 71.469 68.868 0.040 0.000 0.968 115 T HN -0.040 nan 8.240 nan 0.000 0.521 116 E N 0.893 121.125 120.200 0.054 0.000 2.110 116 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 116 E C 1.684 178.350 176.600 0.111 0.000 0.988 116 E CA 1.365 57.809 56.400 0.075 0.000 0.804 116 E CB 0.018 29.750 29.700 0.053 0.000 0.745 116 E HN 0.851 nan 8.360 nan 0.000 0.458 117 E N 0.378 120.627 120.200 0.081 0.000 2.077 117 E HA -0.222 4.122 4.350 -0.010 0.000 0.193 117 E C 1.889 178.586 176.600 0.162 0.000 0.989 117 E CA 1.396 57.850 56.400 0.090 0.000 0.800 117 E CB -0.042 29.681 29.700 0.038 0.000 0.746 117 E HN 0.144 nan 8.360 nan 0.000 0.452 118 E N 0.464 120.743 120.200 0.132 0.000 2.107 118 E HA -0.068 4.276 4.350 -0.010 0.000 0.191 118 E C 1.748 178.451 176.600 0.171 0.000 0.982 118 E CA 0.690 57.176 56.400 0.144 0.000 0.809 118 E CB -0.104 29.656 29.700 0.101 0.000 0.756 118 E HN 0.259 nan 8.360 nan 0.000 0.459 119 I N -0.050 120.615 120.570 0.158 0.000 2.208 119 I HA -0.288 3.875 4.170 -0.010 0.000 0.245 119 I C 2.056 178.290 176.117 0.196 0.000 1.097 119 I CA 1.381 62.775 61.300 0.157 0.000 1.363 119 I CB -0.384 37.695 38.000 0.132 0.000 1.051 119 I HN 0.213 nan 8.210 nan 0.000 0.413 120 Y N 1.788 122.156 120.300 0.113 0.000 2.128 120 Y HA -0.284 4.260 4.550 -0.010 0.000 0.284 120 Y C 2.791 178.801 175.900 0.184 0.000 1.154 120 Y CA 1.660 59.838 58.100 0.130 0.000 1.149 120 Y CB -0.168 38.352 38.460 0.099 0.000 0.976 120 Y HN -0.044 nan 8.280 nan 0.000 0.505 121 R N -0.656 120.085 120.500 0.401 0.000 2.083 121 R HA -0.171 4.163 4.340 -0.010 0.000 0.237 121 R C 2.181 178.694 176.300 0.356 0.000 1.137 121 R CA 1.763 58.119 56.100 0.427 0.000 0.951 121 R CB -0.789 29.725 30.300 0.358 0.000 0.851 121 R HN 0.286 nan 8.270 nan 0.000 0.434 122 V N 0.543 120.603 119.914 0.242 0.000 2.343 122 V HA -0.249 3.865 4.120 -0.010 0.000 0.247 122 V C 2.173 178.374 176.094 0.179 0.000 1.051 122 V CA 2.210 64.632 62.300 0.203 0.000 1.036 122 V CB -0.560 31.359 31.823 0.159 0.000 0.654 122 V HN 0.432 nan 8.190 nan 0.000 0.451 123 T N -1.363 113.262 114.554 0.119 0.000 2.821 123 T HA -0.207 4.137 4.350 -0.010 0.000 0.267 123 T C 1.712 176.441 174.700 0.048 0.000 1.046 123 T CA 1.903 64.052 62.100 0.081 0.000 1.139 123 T CB -0.314 68.537 68.868 -0.030 0.000 0.871 123 T HN 0.582 nan 8.240 nan 0.000 0.454 124 Y N 0.215 120.374 120.300 -0.236 0.000 2.184 124 Y HA 0.031 4.574 4.550 -0.011 0.000 0.290 124 Y C 1.591 177.237 175.900 -0.423 0.000 1.129 124 Y CA 1.330 59.159 58.100 -0.451 0.000 1.144 124 Y CB -0.045 37.945 38.460 -0.782 0.000 0.995 124 Y HN 0.186 nan 8.280 nan 0.000 0.513 125 F N -0.111 119.987 119.950 0.247 0.000 2.714 125 F HA 0.346 4.867 4.527 -0.010 0.000 0.294 125 F C 1.244 177.085 175.800 0.069 0.000 1.120 125 F CA 0.519 58.625 58.000 0.176 0.000 1.398 125 F CB 0.166 39.280 39.000 0.189 0.000 1.120 125 F HN 0.151 nan 8.300 nan 0.000 0.589 126 G N 1.478 110.401 108.800 0.205 0.000 2.756 126 G HA2 -0.162 3.792 3.960 -0.010 0.000 0.678 126 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.678 126 G C -0.866 174.121 174.900 0.145 0.000 1.349 126 G CA -0.555 44.622 45.100 0.129 0.000 0.847 126 G HN 0.309 nan 8.290 nan 0.000 0.548 127 K N -0.026 120.435 120.400 0.102 0.000 2.587 127 K HA 0.566 4.879 4.320 -0.010 0.000 0.256 127 K C 0.992 177.630 176.600 0.064 0.000 0.974 127 K CA 0.580 56.922 56.287 0.091 0.000 0.855 127 K CB 0.852 33.415 32.500 0.106 0.000 1.292 127 K HN 2.665 nan 8.250 nan 0.000 0.444 128 G N 3.746 112.575 108.800 0.048 0.000 2.629 128 G HA2 -0.383 3.571 3.960 -0.010 0.000 0.313 128 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.313 128 G C 0.508 175.419 174.900 0.018 0.000 1.217 128 G CA 0.501 45.620 45.100 0.032 0.000 0.994 128 G HN 0.712 nan 8.290 nan 0.000 0.549 129 R N 0.108 120.615 120.500 0.011 0.000 2.299 129 R HA 0.261 4.595 4.340 -0.010 0.000 0.197 129 R C 1.639 177.921 176.300 -0.030 0.000 0.971 129 R CA 0.352 56.445 56.100 -0.012 0.000 1.030 129 R CB 0.015 30.307 30.300 -0.013 0.000 0.932 129 R HN 0.533 nan 8.270 nan 0.000 0.477 130 M N 3.337 122.939 119.600 0.004 0.000 2.188 130 M HA 0.186 4.659 4.480 -0.010 0.000 0.354 130 M C -2.190 174.083 176.300 -0.045 0.000 1.342 130 M CA -1.923 53.382 55.300 0.009 0.000 1.117 130 M CB 0.919 33.582 32.600 0.105 0.000 1.670 130 M HN -0.222 nan 8.290 nan 0.000 0.466 131 P HA 0.155 nan 4.420 nan 0.000 0.271 131 P C -0.372 176.741 177.300 -0.311 0.000 1.216 131 P CA -0.119 62.788 63.100 -0.322 0.000 0.776 131 P CB 0.455 31.800 31.700 -0.593 0.000 0.881 132 G N 0.917 109.555 108.800 -0.269 0.000 2.476 132 G HA2 0.372 4.325 3.960 -0.010 0.000 0.269 132 G HA3 0.372 4.325 3.960 -0.010 0.000 0.269 132 G C -0.344 174.273 174.900 -0.471 0.000 1.195 132 G CA -0.478 44.501 45.100 -0.203 0.000 0.843 132 G HN 0.367 nan 8.290 nan 0.000 0.545 133 F N 0.480 120.245 119.950 -0.309 0.000 2.728 133 F HA 0.294 4.816 4.527 -0.009 0.000 0.314 133 F C 1.821 177.312 175.800 -0.514 0.000 1.094 133 F CA -0.198 57.607 58.000 -0.325 0.000 1.217 133 F CB 0.539 39.394 39.000 -0.242 0.000 1.056 133 F HN 0.569 nan 8.300 nan 0.000 0.577 134 G N 0.006 108.319 108.800 -0.812 0.000 2.527 134 G HA2 0.099 4.053 3.960 -0.010 0.000 0.248 134 G HA3 0.099 4.053 3.960 -0.010 0.000 0.248 134 G C 0.743 175.135 174.900 -0.846 0.000 1.231 134 G CA -0.133 44.005 45.100 -1.602 0.000 0.838 134 G HN 0.128 nan 8.290 nan 0.000 0.570 135 E N 0.444 120.358 120.200 -0.476 0.000 2.097 135 E HA -0.150 4.194 4.350 -0.010 0.000 0.196 135 E C 1.863 178.427 176.600 -0.059 0.000 1.000 135 E CA 1.489 57.806 56.400 -0.138 0.000 0.804 135 E CB 0.051 29.758 29.700 0.012 0.000 0.740 135 E HN 0.562 nan 8.360 nan 0.000 0.454 136 K N -0.581 119.856 120.400 0.062 0.000 2.437 136 K HA 0.149 4.463 4.320 -0.010 0.000 0.205 136 K C -0.179 176.560 176.600 0.232 0.000 1.026 136 K CA -0.266 56.139 56.287 0.196 0.000 1.153 136 K CB -0.016 32.668 32.500 0.307 0.000 0.863 136 K HN 0.141 nan 8.250 nan 0.000 0.502 137 c N 1.319 119.923 118.600 0.006 0.000 2.657 137 c HA 0.264 4.828 4.570 -0.010 0.000 0.420 137 c C 0.568 174.713 174.090 0.090 0.000 1.323 137 c CA 0.675 57.042 56.329 0.064 0.000 1.894 137 c CB -0.215 42.202 42.510 -0.156 0.000 2.681 137 c HN 0.490 nan 8.230 nan 0.000 0.613 138 T N 5.835 120.474 114.554 0.142 0.000 2.893 138 T HA 0.583 4.926 4.350 -0.010 0.000 0.337 138 T C -3.007 171.745 174.700 0.086 0.000 1.587 138 T CA -0.656 61.500 62.100 0.095 0.000 1.066 138 T CB 1.406 70.336 68.868 0.103 0.000 1.414 138 T HN 0.627 nan 8.240 nan 0.000 0.488 139 P HA 0.459 nan 4.420 nan 0.000 0.275 139 P C 0.822 178.139 177.300 0.029 0.000 1.266 139 P CA -0.637 62.487 63.100 0.041 0.000 0.793 139 P CB 0.571 32.292 31.700 0.034 0.000 1.074 140 R N 0.350 120.866 120.500 0.028 0.000 2.170 140 R HA -0.083 4.251 4.340 -0.010 0.000 0.242 140 R C 2.097 178.425 176.300 0.047 0.000 1.145 140 R CA 1.729 57.846 56.100 0.028 0.000 0.984 140 R CB -1.772 28.549 30.300 0.036 0.000 0.869 140 R HN 0.699 nan 8.270 nan 0.000 0.455 141 G N 0.640 109.472 108.800 0.053 0.000 2.534 141 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.217 141 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.217 141 G C 1.153 176.061 174.900 0.013 0.000 1.128 141 G CA -0.073 45.070 45.100 0.071 0.000 0.784 141 G HN 0.361 nan 8.290 nan 0.000 0.542 142 Q N -0.674 119.120 119.800 -0.010 0.000 2.360 142 Q HA 0.144 4.478 4.340 -0.010 0.000 0.202 142 Q C 0.119 176.053 176.000 -0.110 0.000 0.915 142 Q CA 0.000 55.781 55.803 -0.037 0.000 0.943 142 Q CB 0.546 29.290 28.738 0.009 0.000 1.064 142 Q HN 0.445 nan 8.270 nan 0.000 0.511 143 c N -0.351 118.159 118.600 -0.150 0.000 2.719 143 c HA 0.394 4.958 4.570 -0.010 0.000 0.327 143 c C 0.741 174.590 174.090 -0.403 0.000 1.238 143 c CA -0.987 55.186 56.329 -0.260 0.000 1.727 143 c CB 1.589 43.995 42.510 -0.174 0.000 2.256 143 c HN 0.206 nan 8.230 nan 0.000 0.489 144 T N 0.129 114.327 114.554 -0.594 0.000 2.946 144 T HA 0.101 4.445 4.350 -0.010 0.000 0.311 144 T C 0.777 175.310 174.700 -0.279 0.000 1.063 144 T CA 0.444 62.147 62.100 -0.661 0.000 1.139 144 T CB 0.004 68.329 68.868 -0.905 0.000 0.994 144 T HN 0.511 nan 8.240 nan 0.000 0.547 145 F N 2.710 122.556 119.950 -0.173 0.000 2.259 145 F HA 0.162 4.683 4.527 -0.010 0.000 0.298 145 F C 2.123 177.876 175.800 -0.078 0.000 1.088 145 F CA -0.260 57.678 58.000 -0.103 0.000 1.358 145 F CB -0.258 38.697 39.000 -0.075 0.000 1.040 145 F HN 0.690 nan 8.300 nan 0.000 0.505 146 G N 0.144 108.997 108.800 0.088 0.000 2.553 146 G HA2 0.298 4.252 3.960 -0.010 0.000 0.278 146 G HA3 0.298 4.252 3.960 -0.010 0.000 0.278 146 G C -2.473 172.445 174.900 0.030 0.000 1.349 146 G CA -0.971 44.166 45.100 0.062 0.000 1.037 146 G HN -0.131 nan 8.290 nan 0.000 0.508 147 P HA 0.160 nan 4.420 nan 0.000 0.268 147 P C -0.211 177.103 177.300 0.022 0.000 1.205 147 P CA -0.170 62.943 63.100 0.021 0.000 0.771 147 P CB 0.432 32.146 31.700 0.023 0.000 0.858 148 R N 2.259 122.753 120.500 -0.010 0.000 2.543 148 R HA 0.277 4.611 4.340 -0.010 0.000 0.277 148 R C 0.223 176.517 176.300 -0.010 0.000 1.074 148 R CA -0.367 55.713 56.100 -0.033 0.000 1.076 148 R CB -0.244 30.004 30.300 -0.088 0.000 0.993 148 R HN 0.514 nan 8.270 nan 0.000 0.459 149 L N 2.485 123.705 121.223 -0.005 0.000 2.418 149 L HA 0.218 4.552 4.340 -0.010 0.000 0.265 149 L C 1.044 177.893 176.870 -0.035 0.000 1.143 149 L CA -0.403 54.425 54.840 -0.019 0.000 0.809 149 L CB 0.470 42.505 42.059 -0.040 0.000 1.124 149 L HN 0.310 nan 8.230 nan 0.000 0.456 150 Q N 0.717 120.515 119.800 -0.002 0.000 2.368 150 Q HA 0.009 4.343 4.340 -0.010 0.000 0.237 150 Q C 0.159 176.205 176.000 0.076 0.000 0.987 150 Q CA -0.696 55.127 55.803 0.034 0.000 0.896 150 Q CB 0.968 29.726 28.738 0.035 0.000 1.241 150 Q HN 0.484 nan 8.270 nan 0.000 0.485 151 D N 1.236 121.723 120.400 0.145 0.000 2.123 151 D HA -0.212 4.422 4.640 -0.010 0.000 0.196 151 D C 1.563 178.001 176.300 0.229 0.000 0.992 151 D CA 1.419 55.572 54.000 0.254 0.000 0.833 151 D CB 0.051 41.003 40.800 0.254 0.000 0.954 151 D HN 0.593 nan 8.370 nan 0.000 0.455 152 E N 1.029 121.310 120.200 0.135 0.000 2.110 152 E HA -0.164 4.180 4.350 -0.010 0.000 0.193 152 E C 1.710 178.364 176.600 0.090 0.000 0.988 152 E CA 1.136 57.598 56.400 0.103 0.000 0.804 152 E CB -0.037 29.698 29.700 0.059 0.000 0.745 152 E HN 0.325 nan 8.360 nan 0.000 0.458 153 E N -0.184 120.053 120.200 0.062 0.000 2.072 153 E HA -0.131 4.213 4.350 -0.010 0.000 0.191 153 E C 2.115 178.732 176.600 0.029 0.000 0.985 153 E CA 1.309 57.723 56.400 0.024 0.000 0.801 153 E CB -0.125 29.569 29.700 -0.010 0.000 0.750 153 E HN 0.395 nan 8.360 nan 0.000 0.452 154 I N 1.235 121.832 120.570 0.046 0.000 2.439 154 I HA -0.218 3.946 4.170 -0.010 0.000 0.251 154 I C 2.574 178.797 176.117 0.177 0.000 1.139 154 I CA 0.732 62.027 61.300 -0.007 0.000 1.438 154 I CB -0.243 37.632 38.000 -0.210 0.000 1.085 154 I HN 0.014 nan 8.210 nan 0.000 0.427 155 K N 1.896 122.505 120.400 0.347 0.000 2.032 155 K HA -0.174 4.140 4.320 -0.010 0.000 0.209 155 K C 2.096 178.807 176.600 0.184 0.000 1.048 155 K CA 1.706 58.191 56.287 0.330 0.000 0.927 155 K CB -0.327 32.294 32.500 0.202 0.000 0.712 155 K HN 0.313 nan 8.250 nan 0.000 0.441 156 L N 0.876 122.172 121.223 0.122 0.000 2.083 156 L HA -0.168 4.166 4.340 -0.010 0.000 0.209 156 L C 2.573 179.515 176.870 0.121 0.000 1.083 156 L CA 0.767 55.658 54.840 0.085 0.000 0.752 156 L CB -0.287 41.793 42.059 0.035 0.000 0.899 156 L HN 0.147 nan 8.230 nan 0.000 0.433 157 L N -0.663 120.630 121.223 0.116 0.000 2.093 157 L HA -0.156 4.178 4.340 -0.010 0.000 0.208 157 L C 2.825 179.823 176.870 0.214 0.000 1.085 157 L CA 1.094 56.034 54.840 0.167 0.000 0.755 157 L CB -0.595 41.510 42.059 0.077 0.000 0.904 157 L HN 0.215 nan 8.230 nan 0.000 0.435 158 A N -0.358 122.572 122.820 0.184 0.000 1.930 158 A HA -0.254 4.060 4.320 -0.010 0.000 0.217 158 A C 2.256 179.925 177.584 0.141 0.000 1.175 158 A CA 1.779 53.925 52.037 0.181 0.000 0.627 158 A CB -0.484 18.665 19.000 0.248 0.000 0.815 158 A HN 0.477 nan 8.150 nan 0.000 0.443 159 E N -1.289 118.994 120.200 0.139 0.000 2.077 159 E HA -0.219 4.125 4.350 -0.010 0.000 0.193 159 E C 1.764 178.428 176.600 0.106 0.000 0.989 159 E CA 1.416 57.875 56.400 0.099 0.000 0.800 159 E CB -0.285 29.462 29.700 0.079 0.000 0.746 159 E HN 0.566 nan 8.360 nan 0.000 0.452 160 F N 0.776 120.717 119.950 -0.016 0.000 2.102 160 F HA -0.186 4.334 4.527 -0.013 0.000 0.298 160 F C 2.062 177.771 175.800 -0.152 0.000 1.105 160 F CA 1.305 59.264 58.000 -0.067 0.000 1.239 160 F CB -0.402 38.552 39.000 -0.076 0.000 0.991 160 F HN -0.103 nan 8.300 nan 0.000 0.474 161 V N 0.484 120.357 119.914 -0.067 0.000 2.343 161 V HA -0.299 3.815 4.120 -0.010 0.000 0.247 161 V C 2.408 178.349 176.094 -0.254 0.000 1.051 161 V CA 2.188 64.384 62.300 -0.173 0.000 1.036 161 V CB -0.751 31.140 31.823 0.114 0.000 0.654 161 V HN 0.242 nan 8.190 nan 0.000 0.451 162 K N 0.518 120.847 120.400 -0.117 0.000 2.026 162 K HA -0.209 4.105 4.320 -0.010 0.000 0.208 162 K C 1.963 178.442 176.600 -0.203 0.000 1.048 162 K CA 1.934 58.156 56.287 -0.109 0.000 0.929 162 K CB -0.796 31.693 32.500 -0.019 0.000 0.713 162 K HN 0.359 nan 8.250 nan 0.000 0.439 163 F N 1.471 121.216 119.950 -0.341 0.000 2.095 163 F HA -0.235 4.288 4.527 -0.007 0.000 0.298 163 F C 2.017 177.447 175.800 -0.617 0.000 1.104 163 F CA 1.782 59.543 58.000 -0.398 0.000 1.232 163 F CB -0.390 38.397 39.000 -0.354 0.000 0.987 163 F HN 0.124 nan 8.300 nan 0.000 0.475 164 Q N 0.634 119.748 119.800 -1.144 0.000 2.084 164 Q HA -0.164 4.170 4.340 -0.010 0.000 0.202 164 Q C 2.554 177.649 176.000 -1.507 0.000 0.978 164 Q CA 1.629 56.383 55.803 -1.749 0.000 0.844 164 Q CB -1.108 25.948 28.738 -2.805 0.000 0.898 164 Q HN 0.578 nan 8.270 nan 0.000 0.426 165 A N 1.548 123.778 122.820 -0.984 0.000 1.877 165 A HA -0.199 4.115 4.320 -0.010 0.000 0.216 165 A C 1.746 179.103 177.584 -0.378 0.000 1.186 165 A CA 1.792 53.549 52.037 -0.468 0.000 0.620 165 A CB -0.491 18.419 19.000 -0.149 0.000 0.822 165 A HN 0.231 nan 8.150 nan 0.000 0.443 166 D N -0.346 119.813 120.400 -0.400 0.000 2.182 166 D HA -0.111 4.523 4.640 -0.010 0.000 0.201 166 D C 1.609 177.685 176.300 -0.374 0.000 0.986 166 D CA 1.086 54.898 54.000 -0.312 0.000 0.847 166 D CB -0.136 40.500 40.800 -0.272 0.000 0.942 166 D HN 0.391 nan 8.370 nan 0.000 0.467 167 Q N -0.720 118.712 119.800 -0.612 0.000 2.280 167 Q HA 0.235 4.569 4.340 -0.010 0.000 0.201 167 Q C 1.001 176.771 176.000 -0.383 0.000 0.890 167 Q CA 0.342 55.814 55.803 -0.552 0.000 0.947 167 Q CB 0.820 29.037 28.738 -0.868 0.000 1.081 167 Q HN 0.289 nan 8.270 nan 0.000 0.502 168 G N 0.715 109.322 108.800 -0.322 0.000 2.221 168 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.265 168 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.265 168 G C -0.475 174.378 174.900 -0.077 0.000 1.041 168 G CA 0.106 45.145 45.100 -0.101 0.000 0.807 168 G HN 0.433 nan 8.290 nan 0.000 0.502 169 W N -1.785 119.227 121.300 -0.481 0.000 5.822 169 W HA -0.123 4.533 4.660 -0.005 0.000 0.422 169 W C -0.955 175.432 176.519 -0.220 0.000 1.673 169 W CA -0.003 57.070 57.345 -0.454 0.000 0.989 169 W CB -1.965 27.102 29.460 -0.656 0.000 2.899 169 W HN 0.513 nan 8.180 nan 0.000 1.375 170 P HA 0.107 nan 4.420 nan 0.000 0.270 170 P C 0.654 177.979 177.300 0.042 0.000 1.223 170 P CA 0.326 63.398 63.100 -0.046 0.000 0.785 170 P CB 0.546 32.186 31.700 -0.101 0.000 0.923 171 T N -0.492 114.114 114.554 0.086 0.000 2.946 171 T HA 0.152 4.495 4.350 -0.010 0.000 0.311 171 T C 0.484 175.273 174.700 0.147 0.000 1.063 171 T CA -0.553 61.626 62.100 0.132 0.000 1.139 171 T CB 0.036 68.972 68.868 0.113 0.000 0.994 171 T HN 0.337 nan 8.240 nan 0.000 0.547 172 V N 0.000 120.043 119.914 0.215 0.000 2.409 172 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 172 V CA 0.000 62.454 62.300 0.257 0.000 1.235 172 V CB 0.000 32.068 31.823 0.409 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556