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 3n7p_1_R DATA FIRST_RESID 27 DATA SEQUENCE CQEANYGALL RELCLTQFQV DMEAVGETLW CDWGRTIRSY RELADCTWHM DATA SEQUENCE AEKLGCFWPN AEVDRFFLAV HGRYFRSCPI SGRAVRDPPG S 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 27 C HA 0.000 nan 4.460 nan 0.000 0.325 27 C C 0.000 174.933 174.990 -0.095 0.000 1.270 27 C CA 0.000 58.927 59.018 -0.152 0.000 1.963 27 C CB 0.000 27.584 27.740 -0.260 0.000 2.134 28 Q N 3.372 123.146 119.800 -0.043 0.000 2.400 28 Q HA 0.576 4.916 4.340 -0.000 0.000 0.255 28 Q C 0.843 176.874 176.000 0.052 0.000 1.008 28 Q CA 0.866 56.669 55.803 -0.001 0.000 0.841 28 Q CB 1.488 30.229 28.738 0.004 0.000 1.220 28 Q HN 0.870 nan 8.270 nan 0.000 0.474 29 E N 3.571 123.805 120.200 0.056 0.000 2.114 29 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 29 E C 1.585 178.263 176.600 0.129 0.000 1.008 29 E CA 2.192 58.666 56.400 0.123 0.000 0.810 29 E CB -0.907 28.843 29.700 0.083 0.000 0.739 29 E HN 0.913 nan 8.360 nan 0.000 0.456 30 A N 1.072 123.935 122.820 0.072 0.000 1.873 30 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 30 A C 2.207 179.815 177.584 0.039 0.000 1.186 30 A CA 1.751 53.816 52.037 0.047 0.000 0.616 30 A CB -0.312 18.706 19.000 0.031 0.000 0.823 30 A HN 0.484 nan 8.150 nan 0.000 0.442 31 N N -1.207 117.521 118.700 0.047 0.000 2.120 31 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 31 N C 1.536 177.079 175.510 0.054 0.000 1.024 31 N CA 1.682 54.755 53.050 0.038 0.000 0.852 31 N CB -0.669 37.840 38.487 0.037 0.000 1.003 31 N HN 0.645 nan 8.380 nan 0.000 0.424 32 Y N 1.275 121.551 120.300 -0.039 0.000 2.224 32 Y HA -0.058 4.492 4.550 0.000 0.000 0.289 32 Y C 2.259 178.117 175.900 -0.071 0.000 1.146 32 Y CA 1.665 59.732 58.100 -0.054 0.000 1.182 32 Y CB -0.749 37.681 38.460 -0.049 0.000 0.983 32 Y HN 0.018 nan 8.280 nan 0.000 0.524 33 G N -0.084 108.616 108.800 -0.166 0.000 2.418 33 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 33 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 33 G C 1.855 176.641 174.900 -0.191 0.000 1.158 33 G CA 1.099 46.066 45.100 -0.222 0.000 0.771 33 G HN 0.610 nan 8.290 nan 0.000 0.545 34 A N 0.487 123.246 122.820 -0.102 0.000 1.902 34 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 34 A C 2.429 179.949 177.584 -0.107 0.000 1.181 34 A CA 1.235 53.231 52.037 -0.068 0.000 0.623 34 A CB -0.438 18.544 19.000 -0.030 0.000 0.818 34 A HN 0.347 nan 8.150 nan 0.000 0.443 35 L N -0.478 120.661 121.223 -0.140 0.000 2.127 35 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 35 L C 2.519 179.245 176.870 -0.239 0.000 1.089 35 L CA 0.966 55.721 54.840 -0.141 0.000 0.757 35 L CB -0.387 41.628 42.059 -0.075 0.000 0.899 35 L HN 0.415 nan 8.230 nan 0.000 0.434 36 L N -1.029 119.923 121.223 -0.451 0.000 2.027 36 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 36 L C 2.809 179.463 176.870 -0.360 0.000 1.074 36 L CA 1.221 55.663 54.840 -0.664 0.000 0.745 36 L CB -0.583 40.682 42.059 -1.324 0.000 0.898 36 L HN 0.215 nan 8.230 nan 0.000 0.433 37 R N 0.301 120.718 120.500 -0.139 0.000 2.081 37 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 37 R C 2.147 178.468 176.300 0.035 0.000 1.131 37 R CA 1.552 57.698 56.100 0.077 0.000 0.960 37 R CB -0.330 30.017 30.300 0.079 0.000 0.856 37 R HN 0.500 nan 8.270 nan 0.000 0.436 38 E N 0.485 120.674 120.200 -0.017 0.000 2.046 38 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 38 E C 2.034 178.632 176.600 -0.002 0.000 0.982 38 E CA 1.055 57.452 56.400 -0.006 0.000 0.800 38 E CB 0.054 29.743 29.700 -0.017 0.000 0.756 38 E HN 0.256 nan 8.360 nan 0.000 0.449 39 L N -0.248 120.959 121.223 -0.027 0.000 2.286 39 L HA 0.015 4.355 4.340 -0.000 0.000 0.203 39 L C 2.326 179.196 176.870 -0.001 0.000 1.068 39 L CA 0.288 55.118 54.840 -0.016 0.000 0.811 39 L CB -0.012 42.030 42.059 -0.028 0.000 0.989 39 L HN 0.275 nan 8.230 nan 0.000 0.467 40 C N -0.582 118.701 119.300 -0.028 0.000 2.564 40 C HA 0.018 4.478 4.460 -0.000 0.000 0.281 40 C C 2.530 177.589 174.990 0.115 0.000 1.314 40 C CA -0.335 58.689 59.018 0.010 0.000 1.706 40 C CB -0.623 27.057 27.740 -0.100 0.000 2.109 40 C HN 0.388 nan 8.230 nan 0.000 0.502 41 L N 1.792 123.123 121.223 0.179 0.000 2.042 41 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 41 L C 2.529 179.517 176.870 0.197 0.000 1.076 41 L CA 2.250 57.243 54.840 0.256 0.000 0.749 41 L CB -1.201 41.031 42.059 0.289 0.000 0.893 41 L HN 0.365 nan 8.230 nan 0.000 0.432 42 T N -0.725 113.907 114.554 0.128 0.000 2.624 42 T HA -0.338 4.012 4.350 -0.000 0.000 0.268 42 T C 2.017 176.772 174.700 0.091 0.000 1.041 42 T CA 2.384 64.540 62.100 0.094 0.000 1.159 42 T CB -0.709 68.196 68.868 0.061 0.000 0.863 42 T HN 0.649 nan 8.240 nan 0.000 0.434 43 Q N 0.294 120.152 119.800 0.097 0.000 2.119 43 Q HA -0.010 4.329 4.340 -0.000 0.000 0.201 43 Q C 1.960 178.020 176.000 0.099 0.000 0.972 43 Q CA 1.710 57.565 55.803 0.085 0.000 0.847 43 Q CB -1.272 27.517 28.738 0.084 0.000 0.903 43 Q HN 0.686 nan 8.270 nan 0.000 0.433 44 F N 1.450 121.390 119.950 -0.017 0.000 2.113 44 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 44 F C 2.900 178.612 175.800 -0.146 0.000 1.103 44 F CA 2.642 60.591 58.000 -0.083 0.000 1.248 44 F CB -0.695 38.243 39.000 -0.103 0.000 0.999 44 F HN 0.404 nan 8.300 nan 0.000 0.475 45 Q N 0.202 119.983 119.800 -0.031 0.000 2.112 45 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 45 Q C 2.296 178.255 176.000 -0.068 0.000 0.987 45 Q CA 2.639 58.422 55.803 -0.033 0.000 0.858 45 Q CB -1.739 27.072 28.738 0.122 0.000 0.905 45 Q HN 0.424 nan 8.270 nan 0.000 0.420 46 V N 1.546 121.438 119.914 -0.036 0.000 2.307 46 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 46 V C 2.075 178.135 176.094 -0.056 0.000 1.045 46 V CA 1.950 64.240 62.300 -0.017 0.000 1.024 46 V CB -0.657 31.170 31.823 0.007 0.000 0.651 46 V HN 0.632 nan 8.190 nan 0.000 0.449 47 D N -0.338 119.991 120.400 -0.118 0.000 2.123 47 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 47 D C 2.138 178.318 176.300 -0.200 0.000 0.992 47 D CA 1.282 55.195 54.000 -0.145 0.000 0.833 47 D CB -0.221 40.488 40.800 -0.153 0.000 0.954 47 D HN 0.239 nan 8.370 nan 0.000 0.455 48 M N -0.038 119.326 119.600 -0.394 0.000 2.254 48 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 48 M C 2.021 178.430 176.300 0.183 0.000 1.066 48 M CA 0.893 55.978 55.300 -0.358 0.000 1.123 48 M CB -0.582 31.392 32.600 -1.043 0.000 1.388 48 M HN -0.053 nan 8.290 nan 0.000 0.425 49 E N 0.576 120.855 120.200 0.131 0.000 2.106 49 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 49 E C 1.946 178.631 176.600 0.140 0.000 0.984 49 E CA 1.509 58.032 56.400 0.204 0.000 0.806 49 E CB -0.019 29.757 29.700 0.126 0.000 0.750 49 E HN 0.421 nan 8.360 nan 0.000 0.458 50 A N -0.292 122.576 122.820 0.081 0.000 1.929 50 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 50 A C 2.369 179.998 177.584 0.074 0.000 1.176 50 A CA 1.187 53.257 52.037 0.055 0.000 0.628 50 A CB -0.434 18.581 19.000 0.024 0.000 0.816 50 A HN 0.185 nan 8.150 nan 0.000 0.444 51 V N -0.656 119.329 119.914 0.119 0.000 2.307 51 V HA 0.216 4.336 4.120 -0.000 0.000 0.245 51 V C 1.415 177.601 176.094 0.153 0.000 1.045 51 V CA 1.344 63.737 62.300 0.154 0.000 1.024 51 V CB -1.510 30.441 31.823 0.214 0.000 0.651 51 V HN 1.295 nan 8.190 nan 0.000 0.449 52 G N -0.452 108.466 108.800 0.196 0.000 2.907 52 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 52 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 52 G C 0.086 174.710 174.900 -0.460 0.000 1.115 52 G CA 0.121 45.199 45.100 -0.037 0.000 0.760 52 G HN 0.260 nan 8.290 nan 0.000 0.620 53 E N 0.080 119.737 120.200 -0.905 0.000 2.065 53 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 53 E C 2.824 178.933 176.600 -0.817 0.000 1.016 53 E CA 2.798 58.244 56.400 -1.590 0.000 0.818 53 E CB -0.084 28.990 29.700 -1.042 0.000 0.749 53 E HN 0.968 nan 8.360 nan 0.000 0.453 54 T N -1.402 112.909 114.554 -0.404 0.000 2.996 54 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 54 T C 1.478 176.127 174.700 -0.084 0.000 1.126 54 T CA 0.856 62.844 62.100 -0.188 0.000 1.103 54 T CB -0.081 68.714 68.868 -0.122 0.000 0.870 54 T HN 0.120 nan 8.240 nan 0.000 0.528 55 L N -1.691 119.491 121.223 -0.068 0.000 2.906 55 L HA 0.373 4.713 4.340 -0.000 0.000 0.255 55 L C 1.411 178.447 176.870 0.276 0.000 1.166 55 L CA -0.613 54.279 54.840 0.088 0.000 0.977 55 L CB 0.056 42.163 42.059 0.080 0.000 1.313 55 L HN 0.178 nan 8.230 nan 0.000 0.549 56 W N 0.257 121.644 121.300 0.145 0.000 2.421 56 W HA -0.105 4.555 4.660 -0.000 0.000 0.270 56 W C 2.172 178.891 176.519 0.333 0.000 1.233 56 W CA 0.089 57.585 57.345 0.252 0.000 1.226 56 W CB -1.036 28.573 29.460 0.249 0.000 1.121 56 W HN 0.274 nan 8.180 nan 0.000 0.579 57 C N -1.210 118.347 119.300 0.428 0.000 2.448 57 C HA -0.051 4.409 4.460 -0.000 0.000 0.280 57 C C 0.980 176.110 174.990 0.232 0.000 1.398 57 C CA -0.206 58.989 59.018 0.294 0.000 1.774 57 C CB -1.121 26.738 27.740 0.199 0.000 1.888 57 C HN 0.066 nan 8.230 nan 0.000 0.519 58 D N 0.380 120.918 120.400 0.229 0.000 2.383 58 D HA -0.016 4.624 4.640 -0.000 0.000 0.245 58 D C 0.749 177.173 176.300 0.207 0.000 1.263 58 D CA -0.413 53.694 54.000 0.178 0.000 0.936 58 D CB -0.169 40.707 40.800 0.127 0.000 1.053 58 D HN 0.618 nan 8.370 nan 0.000 0.507 59 W N 3.746 125.038 121.300 -0.012 0.000 2.392 59 W HA -0.103 4.557 4.660 -0.000 0.000 0.279 59 W C 1.277 177.780 176.519 -0.027 0.000 1.225 59 W CA 0.984 58.288 57.345 -0.068 0.000 1.233 59 W CB 0.240 29.628 29.460 -0.121 0.000 1.122 59 W HN 0.509 nan 8.180 nan 0.000 0.561 60 G N 0.629 109.372 108.800 -0.095 0.000 2.471 60 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 60 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 60 G C 1.651 176.459 174.900 -0.154 0.000 1.125 60 G CA 0.363 45.358 45.100 -0.174 0.000 0.775 60 G HN 0.216 nan 8.290 nan 0.000 0.548 61 R N -0.419 120.040 120.500 -0.069 0.000 2.156 61 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 61 R C 2.807 179.089 176.300 -0.030 0.000 1.040 61 R CA 1.386 57.473 56.100 -0.022 0.000 1.013 61 R CB -0.048 30.285 30.300 0.054 0.000 0.931 61 R HN 0.463 nan 8.270 nan 0.000 0.465 62 T N -1.354 113.182 114.554 -0.030 0.000 3.057 62 T HA 0.054 4.404 4.350 -0.000 0.000 0.254 62 T C 1.830 176.451 174.700 -0.131 0.000 1.094 62 T CA 0.061 62.185 62.100 0.039 0.000 1.088 62 T CB -0.045 68.997 68.868 0.289 0.000 0.934 62 T HN 0.106 nan 8.240 nan 0.000 0.497 63 I N 1.450 121.646 120.570 -0.623 0.000 2.091 63 I HA -0.263 3.907 4.170 -0.000 0.000 0.239 63 I C 2.911 178.889 176.117 -0.231 0.000 1.061 63 I CA 1.688 62.475 61.300 -0.855 0.000 1.317 63 I CB -0.198 37.069 38.000 -1.220 0.000 1.031 63 I HN 0.170 nan 8.210 nan 0.000 0.401 64 R N 0.316 120.733 120.500 -0.139 0.000 2.083 64 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 64 R C 2.246 178.594 176.300 0.081 0.000 1.137 64 R CA 2.280 58.367 56.100 -0.022 0.000 0.951 64 R CB -0.328 29.955 30.300 -0.028 0.000 0.851 64 R HN 0.443 nan 8.270 nan 0.000 0.434 65 S N -0.125 115.647 115.700 0.120 0.000 2.368 65 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 65 S C 1.595 176.481 174.600 0.477 0.000 1.030 65 S CA 1.255 59.597 58.200 0.237 0.000 0.999 65 S CB -0.558 62.705 63.200 0.104 0.000 0.844 65 S HN 0.460 nan 8.310 nan 0.000 0.459 66 Y N 2.499 123.033 120.300 0.389 0.000 2.163 66 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 66 Y C 2.679 178.744 175.900 0.275 0.000 1.136 66 Y CA 1.624 59.963 58.100 0.398 0.000 1.147 66 Y CB -0.241 38.518 38.460 0.497 0.000 0.987 66 Y HN 0.044 nan 8.280 nan 0.000 0.509 67 R N 0.522 121.208 120.500 0.310 0.000 2.096 67 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 67 R C 2.029 178.402 176.300 0.121 0.000 1.139 67 R CA 2.355 58.563 56.100 0.181 0.000 0.952 67 R CB -0.319 30.046 30.300 0.108 0.000 0.854 67 R HN 0.481 nan 8.270 nan 0.000 0.436 68 E N 0.192 120.472 120.200 0.133 0.000 2.150 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 68 E C 1.966 178.648 176.600 0.137 0.000 0.985 68 E CA 0.983 57.458 56.400 0.124 0.000 0.814 68 E CB -0.099 29.672 29.700 0.118 0.000 0.752 68 E HN 0.225 nan 8.360 nan 0.000 0.466 69 L N 1.011 122.315 121.223 0.135 0.000 2.017 69 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 69 L C 2.223 179.205 176.870 0.187 0.000 1.073 69 L CA 2.041 56.933 54.840 0.086 0.000 0.745 69 L CB -0.579 41.372 42.059 -0.180 0.000 0.894 69 L HN 0.023 nan 8.230 nan 0.000 0.432 70 A N -0.897 122.056 122.820 0.221 0.000 1.933 70 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 70 A C 2.065 179.757 177.584 0.179 0.000 1.175 70 A CA 1.821 54.070 52.037 0.355 0.000 0.628 70 A CB -1.026 18.074 19.000 0.167 0.000 0.814 70 A HN 0.619 nan 8.150 nan 0.000 0.444 71 D N -1.147 119.311 120.400 0.097 0.000 2.117 71 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 71 D C 1.840 178.289 176.300 0.249 0.000 0.987 71 D CA 1.543 55.595 54.000 0.085 0.000 0.829 71 D CB -0.357 40.508 40.800 0.109 0.000 0.961 71 D HN 0.346 nan 8.370 nan 0.000 0.460 72 C N 0.049 119.481 119.300 0.220 0.000 2.432 72 C HA -0.124 4.335 4.460 -0.000 0.000 0.277 72 C C 2.969 178.060 174.990 0.168 0.000 1.249 72 C CA 2.302 61.438 59.018 0.196 0.000 1.725 72 C CB -1.525 26.280 27.740 0.109 0.000 2.028 72 C HN 0.655 nan 8.230 nan 0.000 0.477 73 T N -2.534 112.124 114.554 0.173 0.000 2.788 73 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 73 T C 1.666 176.554 174.700 0.313 0.000 1.044 73 T CA 1.731 63.971 62.100 0.233 0.000 1.139 73 T CB -0.740 68.369 68.868 0.402 0.000 0.867 73 T HN 0.778 nan 8.240 nan 0.000 0.454 74 W N 1.654 122.855 121.300 -0.165 0.000 2.379 74 W HA -0.001 4.658 4.660 -0.000 0.000 0.307 74 W C 2.223 178.578 176.519 -0.274 0.000 1.200 74 W CA 1.439 58.423 57.345 -0.601 0.000 1.297 74 W CB -0.527 28.296 29.460 -1.063 0.000 1.140 74 W HN 0.428 nan 8.180 nan 0.000 0.507 75 H N -1.062 117.967 119.070 -0.067 0.000 2.353 75 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 75 H C 2.095 177.317 175.328 -0.176 0.000 1.090 75 H CA 2.235 58.176 56.048 -0.179 0.000 1.327 75 H CB -0.392 29.371 29.762 0.002 0.000 1.383 75 H HN 0.053 nan 8.280 nan 0.000 0.508 76 M N 0.350 120.000 119.600 0.084 0.000 2.108 76 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 76 M C 2.399 178.745 176.300 0.078 0.000 1.066 76 M CA 1.578 56.953 55.300 0.126 0.000 1.107 76 M CB -0.376 32.351 32.600 0.212 0.000 1.356 76 M HN 0.322 nan 8.290 nan 0.000 0.406 77 A N -0.575 122.259 122.820 0.023 0.000 1.902 77 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 77 A C 2.066 179.446 177.584 -0.340 0.000 1.181 77 A CA 1.765 53.653 52.037 -0.247 0.000 0.623 77 A CB -0.696 18.294 19.000 -0.016 0.000 0.818 77 A HN 0.512 nan 8.150 nan 0.000 0.443 78 E N -0.245 119.684 120.200 -0.452 0.000 2.047 78 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 78 E C 2.493 178.938 176.600 -0.259 0.000 0.987 78 E CA 1.837 57.968 56.400 -0.449 0.000 0.799 78 E CB -0.541 28.758 29.700 -0.669 0.000 0.752 78 E HN 0.681 nan 8.360 nan 0.000 0.449 79 K N 1.290 121.579 120.400 -0.185 0.000 2.152 79 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 79 K C 2.095 178.629 176.600 -0.110 0.000 1.048 79 K CA 1.169 57.391 56.287 -0.109 0.000 0.933 79 K CB -0.665 31.802 32.500 -0.055 0.000 0.721 79 K HN 0.079 nan 8.250 nan 0.000 0.447 80 L N -0.910 120.227 121.223 -0.143 0.000 2.607 80 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 80 L C 1.468 178.212 176.870 -0.211 0.000 1.123 80 L CA 0.783 55.531 54.840 -0.154 0.000 0.890 80 L CB -0.121 41.848 42.059 -0.151 0.000 1.103 80 L HN 0.642 nan 8.230 nan 0.000 0.468 81 G N 0.338 108.995 108.800 -0.237 0.000 2.176 81 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 81 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 81 G C 0.181 174.847 174.900 -0.390 0.000 1.024 81 G CA 0.246 45.184 45.100 -0.269 0.000 0.755 81 G HN 0.367 nan 8.290 nan 0.000 0.507 82 C N -0.266 118.786 119.300 -0.413 0.000 2.398 82 C HA 0.769 5.229 4.460 -0.000 0.000 0.364 82 C C 1.120 175.923 174.990 -0.312 0.000 1.219 82 C CA -0.900 57.840 59.018 -0.463 0.000 2.312 82 C CB -0.095 27.277 27.740 -0.613 0.000 2.428 82 C HN 0.333 nan 8.230 nan 0.000 0.564 83 F N 1.540 121.443 119.950 -0.079 0.000 2.380 83 F HA 0.355 4.882 4.527 -0.000 0.000 0.325 83 F C 0.009 175.882 175.800 0.121 0.000 1.136 83 F CA -0.363 57.649 58.000 0.020 0.000 1.171 83 F CB 0.685 39.695 39.000 0.018 0.000 1.230 83 F HN 0.604 nan 8.300 nan 0.000 0.554 84 W N 4.519 125.965 121.300 0.244 0.000 2.781 84 W HA 0.467 5.127 4.660 -0.000 0.000 0.333 84 W C -2.298 174.350 176.519 0.215 0.000 1.047 84 W CA -1.635 55.850 57.345 0.234 0.000 1.236 84 W CB 0.783 30.438 29.460 0.325 0.000 1.394 84 W HN 0.257 nan 8.180 nan 0.000 0.466 85 P HA 0.497 nan 4.420 nan 0.000 0.289 85 P C -1.433 175.732 177.300 -0.225 0.000 1.299 85 P CA -0.305 62.314 63.100 -0.803 0.000 0.766 85 P CB 1.167 32.262 31.700 -1.009 0.000 1.226 86 N N -3.522 115.091 118.700 -0.146 0.000 3.039 86 N HA 0.491 5.231 4.740 -0.000 0.000 0.257 86 N C 0.457 175.978 175.510 0.019 0.000 1.497 86 N CA -0.551 52.497 53.050 -0.004 0.000 0.861 86 N CB 0.128 38.649 38.487 0.058 0.000 1.479 86 N HN 0.208 nan 8.380 nan 0.000 0.547 87 A N -0.426 122.421 122.820 0.045 0.000 1.940 87 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 87 A C 1.729 179.363 177.584 0.084 0.000 1.176 87 A CA 1.475 53.543 52.037 0.052 0.000 0.631 87 A CB -0.834 18.195 19.000 0.047 0.000 0.814 87 A HN 0.705 nan 8.150 nan 0.000 0.446 88 E N -0.410 119.867 120.200 0.127 0.000 2.106 88 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 88 E C 2.293 178.990 176.600 0.162 0.000 0.984 88 E CA 1.443 57.934 56.400 0.152 0.000 0.806 88 E CB -0.505 29.327 29.700 0.219 0.000 0.750 88 E HN 0.551 nan 8.360 nan 0.000 0.458 89 V N 0.706 120.739 119.914 0.197 0.000 2.453 89 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 89 V C 1.538 177.825 176.094 0.321 0.000 1.048 89 V CA 2.055 64.506 62.300 0.252 0.000 1.049 89 V CB -0.240 31.738 31.823 0.258 0.000 0.672 89 V HN -0.049 nan 8.190 nan 0.000 0.457 90 D N 0.333 120.830 120.400 0.162 0.000 2.104 90 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 90 D C 2.339 178.733 176.300 0.158 0.000 0.994 90 D CA 1.892 55.971 54.000 0.133 0.000 0.830 90 D CB -0.334 40.491 40.800 0.042 0.000 0.959 90 D HN 0.469 nan 8.370 nan 0.000 0.452 91 R N -0.760 119.820 120.500 0.133 0.000 2.091 91 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 91 R C 2.286 178.660 176.300 0.124 0.000 1.136 91 R CA 0.983 57.148 56.100 0.107 0.000 0.959 91 R CB -0.411 29.944 30.300 0.091 0.000 0.856 91 R HN 0.168 nan 8.270 nan 0.000 0.437 92 F N 0.056 119.995 119.950 -0.018 0.000 2.075 92 F HA -0.174 4.353 4.527 0.000 0.000 0.297 92 F C 1.608 177.327 175.800 -0.136 0.000 1.113 92 F CA 1.554 59.478 58.000 -0.128 0.000 1.218 92 F CB -0.431 38.420 39.000 -0.248 0.000 0.984 92 F HN -0.059 nan 8.300 nan 0.000 0.472 93 F N 0.182 120.172 119.950 0.067 0.000 2.234 93 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 93 F C 2.144 178.007 175.800 0.105 0.000 1.087 93 F CA 0.972 59.003 58.000 0.051 0.000 1.340 93 F CB -0.434 38.661 39.000 0.158 0.000 1.031 93 F HN -0.041 nan 8.300 nan 0.000 0.500 94 L N -0.910 120.421 121.223 0.180 0.000 2.156 94 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 94 L C 2.629 179.552 176.870 0.089 0.000 1.095 94 L CA 0.873 55.783 54.840 0.117 0.000 0.770 94 L CB -0.789 41.309 42.059 0.064 0.000 0.914 94 L HN 0.122 nan 8.230 nan 0.000 0.439 95 A N -0.362 122.456 122.820 -0.003 0.000 1.897 95 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 95 A C 2.302 179.832 177.584 -0.091 0.000 1.181 95 A CA 1.357 53.355 52.037 -0.065 0.000 0.620 95 A CB -0.634 18.295 19.000 -0.119 0.000 0.821 95 A HN 0.159 nan 8.150 nan 0.000 0.443 96 V N -0.392 119.421 119.914 -0.167 0.000 2.295 96 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 96 V C 2.394 178.539 176.094 0.085 0.000 1.049 96 V CA 2.455 64.695 62.300 -0.099 0.000 1.024 96 V CB -1.126 30.469 31.823 -0.380 0.000 0.648 96 V HN 0.693 nan 8.190 nan 0.000 0.447 97 H N 0.496 119.663 119.070 0.161 0.000 2.353 97 H HA -0.049 4.506 4.556 -0.000 0.000 0.300 97 H C 2.323 177.724 175.328 0.122 0.000 1.090 97 H CA 1.691 57.906 56.048 0.278 0.000 1.327 97 H CB -0.748 29.202 29.762 0.314 0.000 1.383 97 H HN 0.444 nan 8.280 nan 0.000 0.508 98 G N -0.118 108.777 108.800 0.159 0.000 2.422 98 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 98 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 98 G C 1.843 176.728 174.900 -0.025 0.000 1.146 98 G CA 0.914 46.053 45.100 0.066 0.000 0.769 98 G HN 0.270 nan 8.290 nan 0.000 0.547 99 R N -0.651 119.768 120.500 -0.134 0.000 2.062 99 R HA 0.117 4.457 4.340 -0.000 0.000 0.226 99 R C 1.965 177.974 176.300 -0.485 0.000 1.125 99 R CA 1.203 57.096 56.100 -0.345 0.000 0.966 99 R CB -0.548 29.432 30.300 -0.533 0.000 0.861 99 R HN 0.453 nan 8.270 nan 0.000 0.433 100 Y N -1.960 118.094 120.300 -0.409 0.000 2.500 100 Y HA 0.242 4.792 4.550 0.000 0.000 0.284 100 Y C 0.797 176.433 175.900 -0.440 0.000 1.118 100 Y CA 0.319 57.980 58.100 -0.730 0.000 1.241 100 Y CB 0.361 37.910 38.460 -1.519 0.000 1.171 100 Y HN -0.063 nan 8.280 nan 0.000 0.540 101 F N -1.423 118.645 119.950 0.197 0.000 2.668 101 F HA 0.367 4.894 4.527 -0.000 0.000 0.301 101 F C 1.977 177.863 175.800 0.144 0.000 1.106 101 F CA -0.057 58.037 58.000 0.157 0.000 1.289 101 F CB -0.462 38.562 39.000 0.040 0.000 1.006 101 F HN -0.165 nan 8.300 nan 0.000 0.535 102 R N 0.719 121.355 120.500 0.226 0.000 2.105 102 R HA -0.123 4.216 4.340 -0.000 0.000 0.239 102 R C 2.143 178.530 176.300 0.146 0.000 1.135 102 R CA 1.904 58.102 56.100 0.163 0.000 0.967 102 R CB -1.746 28.616 30.300 0.103 0.000 0.861 102 R HN 0.479 nan 8.270 nan 0.000 0.442 103 S N -0.629 115.167 115.700 0.159 0.000 2.528 103 S HA 0.225 4.695 4.470 -0.000 0.000 0.219 103 S C 1.191 175.873 174.600 0.136 0.000 0.985 103 S CA 0.553 58.830 58.200 0.128 0.000 0.914 103 S CB -0.489 62.781 63.200 0.117 0.000 0.776 103 S HN 0.617 nan 8.310 nan 0.000 0.526 104 C N 3.440 122.851 119.300 0.185 0.000 2.652 104 C HA 0.506 4.966 4.460 -0.000 0.000 0.412 104 C C -1.499 173.545 174.990 0.090 0.000 1.294 104 C CA -1.415 57.697 59.018 0.157 0.000 2.127 104 C CB 0.575 28.441 27.740 0.210 0.000 2.691 104 C HN 0.505 nan 8.230 nan 0.000 0.615 105 P HA 0.258 nan 4.420 nan 0.000 0.274 105 P C 0.632 177.924 177.300 -0.014 0.000 1.256 105 P CA -0.160 62.952 63.100 0.019 0.000 0.795 105 P CB 0.662 32.368 31.700 0.011 0.000 1.038 106 I N -0.037 120.517 120.570 -0.026 0.000 2.193 106 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 106 I C 1.883 177.935 176.117 -0.108 0.000 1.084 106 I CA 2.228 63.492 61.300 -0.060 0.000 1.365 106 I CB -0.253 37.719 38.000 -0.046 0.000 1.064 106 I HN 0.390 nan 8.210 nan 0.000 0.410 107 S N -1.199 114.452 115.700 -0.082 0.000 2.631 107 S HA 0.475 4.945 4.470 -0.000 0.000 0.246 107 S C 0.900 175.465 174.600 -0.059 0.000 1.068 107 S CA 0.129 58.275 58.200 -0.091 0.000 0.995 107 S CB 0.791 63.949 63.200 -0.069 0.000 0.944 107 S HN 0.588 nan 8.310 nan 0.000 0.529 108 G N 1.549 110.329 108.800 -0.034 0.000 2.693 108 G HA2 0.268 4.228 3.960 -0.000 0.000 0.226 108 G HA3 0.268 4.228 3.960 -0.000 0.000 0.226 108 G C -0.318 174.578 174.900 -0.005 0.000 1.354 108 G CA -0.244 44.849 45.100 -0.011 0.000 0.873 108 G HN 1.099 nan 8.290 nan 0.000 0.562 109 R N -1.088 119.415 120.500 0.005 0.000 2.892 109 R HA 1.075 5.415 4.340 -0.000 0.000 0.265 109 R C 0.429 176.736 176.300 0.012 0.000 1.025 109 R CA 0.874 56.978 56.100 0.006 0.000 0.982 109 R CB 0.934 31.239 30.300 0.008 0.000 1.185 109 R HN 2.619 nan 8.270 nan 0.000 0.484 110 A N 0.084 122.910 122.820 0.010 0.000 2.252 110 A HA 0.582 4.902 4.320 -0.000 0.000 0.305 110 A C 1.298 178.890 177.584 0.013 0.000 1.097 110 A CA 0.219 52.264 52.037 0.013 0.000 0.849 110 A CB 1.219 20.226 19.000 0.011 0.000 1.142 110 A HN 1.432 nan 8.150 nan 0.000 0.499 111 V N 0.370 120.293 119.914 0.014 0.000 2.453 111 V HA -0.003 4.116 4.120 -0.000 0.000 0.247 111 V C 1.198 177.298 176.094 0.010 0.000 1.048 111 V CA 1.992 64.299 62.300 0.013 0.000 1.049 111 V CB -0.549 31.282 31.823 0.014 0.000 0.672 111 V HN 0.879 nan 8.190 nan 0.000 0.457 112 R N 0.562 121.067 120.500 0.009 0.000 2.668 112 R HA 0.375 4.715 4.340 -0.000 0.000 0.279 112 R C -0.898 175.406 176.300 0.006 0.000 0.976 112 R CA -0.809 55.295 56.100 0.007 0.000 0.978 112 R CB 0.646 30.950 30.300 0.007 0.000 1.133 112 R HN 0.195 nan 8.270 nan 0.000 0.484 113 D N 2.625 123.028 120.400 0.005 0.000 2.443 113 D HA 0.107 4.747 4.640 -0.000 0.000 0.239 113 D C -1.806 174.496 176.300 0.003 0.000 1.136 113 D CA -0.624 53.378 54.000 0.004 0.000 0.879 113 D CB 0.440 41.242 40.800 0.003 0.000 1.195 113 D HN 0.321 nan 8.370 nan 0.000 0.443 114 P HA 0.100 nan 4.420 nan 0.000 0.266 114 P C -2.190 175.111 177.300 0.002 0.000 1.195 114 P CA -0.703 62.398 63.100 0.002 0.000 0.768 114 P CB -0.233 31.468 31.700 0.001 0.000 0.838 115 P HA 0.221 nan 4.420 nan 0.000 0.274 115 P C 0.221 177.521 177.300 0.001 0.000 1.231 115 P CA -0.022 63.079 63.100 0.001 0.000 0.790 115 P CB 0.612 32.313 31.700 0.002 0.000 0.951 116 G N -0.086 108.714 108.800 0.001 0.000 2.370 116 G HA2 0.219 4.179 3.960 -0.000 0.000 0.268 116 G HA3 0.219 4.179 3.960 -0.000 0.000 0.268 116 G C 0.500 175.400 174.900 0.000 0.000 1.122 116 G CA 0.679 45.779 45.100 0.000 0.000 0.963 116 G HN 1.034 nan 8.290 nan 0.000 0.500 117 S N 0.000 115.700 115.700 0.000 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 117 S CA 0.000 58.200 58.200 0.000 0.000 1.107 117 S CB 0.000 63.200 63.200 0.000 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517