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 3fnv_1_B DATA FIRST_RESID 68 DATA SEQUENCE DSLINLKIQK ENPKVVNEIN IEDLSLTKAA YCRCWRSKTF PACDGSHNKH DATA SEQUENCE NELTGDNVGP LILKKKEV 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 68 D HA 0.000 nan 4.640 nan 0.000 0.175 68 D C 0.000 176.290 176.300 -0.017 0.000 2.045 68 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 68 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 69 S N 0.052 115.742 115.700 -0.015 0.000 2.578 69 S HA 0.735 5.205 4.470 0.001 0.000 0.283 69 S C 0.592 175.168 174.600 -0.040 0.000 1.195 69 S CA -0.506 57.682 58.200 -0.019 0.000 1.050 69 S CB 1.366 64.565 63.200 -0.001 0.000 1.012 69 S HN 0.537 nan 8.310 nan 0.000 0.511 70 L N 2.698 123.889 121.223 -0.053 0.000 2.483 70 L HA 0.152 4.492 4.340 0.001 0.000 0.276 70 L C 1.031 177.839 176.870 -0.105 0.000 1.213 70 L CA 0.167 54.951 54.840 -0.093 0.000 0.843 70 L CB 0.092 42.094 42.059 -0.095 0.000 1.107 70 L HN 0.737 nan 8.230 nan 0.000 0.487 71 I N 0.915 121.376 120.570 -0.181 0.000 2.729 71 I HA -0.022 4.148 4.170 0.001 0.000 0.256 71 I C 0.810 176.761 176.117 -0.277 0.000 1.115 71 I CA 0.316 61.492 61.300 -0.208 0.000 1.446 71 I CB 0.096 37.932 38.000 -0.272 0.000 1.176 71 I HN 0.621 nan 8.210 nan 0.000 0.446 72 N N 1.545 119.968 118.700 -0.461 0.000 2.414 72 N HA 0.220 4.960 4.740 0.001 0.000 0.256 72 N C 0.315 175.703 175.510 -0.204 0.000 1.029 72 N CA 0.163 52.969 53.050 -0.407 0.000 0.948 72 N CB 0.969 38.997 38.487 -0.766 0.000 1.102 72 N HN 0.142 nan 8.380 nan 0.000 0.496 73 L N 2.234 123.400 121.223 -0.097 0.000 2.408 73 L HA 0.219 4.559 4.340 0.001 0.000 0.215 73 L C 1.964 178.806 176.870 -0.047 0.000 1.081 73 L CA 0.695 55.498 54.840 -0.062 0.000 0.840 73 L CB -0.261 41.782 42.059 -0.026 0.000 1.002 73 L HN 0.607 nan 8.230 nan 0.000 0.468 74 K N 0.186 120.564 120.400 -0.037 0.000 2.538 74 K HA 0.356 4.676 4.320 0.001 0.000 0.215 74 K C 0.570 177.158 176.600 -0.019 0.000 1.345 74 K CA -0.102 56.172 56.287 -0.022 0.000 0.985 74 K CB 0.094 32.589 32.500 -0.007 0.000 1.116 74 K HN 0.083 nan 8.250 nan 0.000 0.582 75 I N 2.983 123.538 120.570 -0.025 0.000 2.352 75 I HA 0.088 4.258 4.170 0.001 0.000 0.290 75 I C -0.108 176.024 176.117 0.024 0.000 1.036 75 I CA -0.267 61.029 61.300 -0.007 0.000 1.336 75 I CB 1.243 39.203 38.000 -0.067 0.000 1.407 75 I HN 0.417 nan 8.210 nan 0.000 0.497 76 Q N 5.173 124.995 119.800 0.036 0.000 2.426 76 Q HA -0.220 4.120 4.340 0.001 0.000 0.359 76 Q C 0.660 176.669 176.000 0.016 0.000 1.381 76 Q CA 0.141 55.968 55.803 0.041 0.000 1.060 76 Q CB -0.549 28.234 28.738 0.076 0.000 1.253 76 Q HN 0.538 nan 8.270 nan 0.000 0.363 77 K N 1.071 121.468 120.400 -0.004 0.000 2.283 77 K HA -0.148 4.172 4.320 0.001 0.000 0.202 77 K C 1.823 178.415 176.600 -0.014 0.000 1.048 77 K CA 1.313 57.586 56.287 -0.022 0.000 0.948 77 K CB 0.038 32.521 32.500 -0.030 0.000 0.742 77 K HN 0.654 nan 8.250 nan 0.000 0.458 78 E N 0.735 120.935 120.200 -0.001 0.000 2.347 78 E HA -0.126 4.224 4.350 0.001 0.000 0.196 78 E C 0.224 176.827 176.600 0.006 0.000 1.008 78 E CA 0.412 56.813 56.400 0.002 0.000 0.852 78 E CB -0.422 29.282 29.700 0.007 0.000 0.783 78 E HN 0.003 nan 8.360 nan 0.000 0.505 79 N N 2.432 121.139 118.700 0.012 0.000 2.419 79 N HA 0.085 4.825 4.740 0.001 0.000 0.264 79 N C -1.656 173.859 175.510 0.008 0.000 1.031 79 N CA -2.079 50.983 53.050 0.020 0.000 0.951 79 N CB 1.498 40.011 38.487 0.044 0.000 1.101 79 N HN -0.179 nan 8.380 nan 0.000 0.488 80 P HA -0.046 nan 4.420 nan 0.000 0.225 80 P C -0.534 176.763 177.300 -0.005 0.000 1.148 80 P CA 1.021 64.117 63.100 -0.006 0.000 0.779 80 P CB 0.381 32.079 31.700 -0.002 0.000 0.780 81 K N -0.190 120.221 120.400 0.017 0.000 2.651 81 K HA 0.304 4.624 4.320 0.001 0.000 0.259 81 K C -1.560 175.091 176.600 0.085 0.000 1.017 81 K CA -0.493 55.813 56.287 0.032 0.000 0.897 81 K CB 1.772 34.291 32.500 0.030 0.000 1.262 81 K HN -0.382 nan 8.250 nan 0.000 0.460 82 V N 4.775 124.773 119.914 0.139 0.000 2.372 82 V HA 0.255 4.375 4.120 0.001 0.000 0.261 82 V C -0.315 175.963 176.094 0.308 0.000 1.055 82 V CA -0.452 62.002 62.300 0.257 0.000 0.930 82 V CB 0.959 33.031 31.823 0.415 0.000 1.031 82 V HN 0.449 nan 8.190 nan 0.000 0.479 83 V N 5.295 125.327 119.914 0.197 0.000 2.540 83 V HA 0.474 4.594 4.120 0.001 0.000 0.302 83 V C -0.259 175.897 176.094 0.103 0.000 1.035 83 V CA -0.809 61.580 62.300 0.148 0.000 0.873 83 V CB 2.118 33.997 31.823 0.093 0.000 0.992 83 V HN 0.917 nan 8.190 nan 0.000 0.428 84 N N 2.752 121.487 118.700 0.058 0.000 2.314 84 N HA 0.565 5.305 4.740 0.001 0.000 0.304 84 N C -1.002 174.478 175.510 -0.050 0.000 1.073 84 N CA -0.785 52.263 53.050 -0.003 0.000 0.822 84 N CB 2.047 40.498 38.487 -0.060 0.000 1.280 84 N HN 0.669 nan 8.380 nan 0.000 0.489 85 E N 1.284 121.453 120.200 -0.052 0.000 2.195 85 E HA 0.467 4.818 4.350 0.001 0.000 0.271 85 E C -0.705 175.833 176.600 -0.103 0.000 0.923 85 E CA -0.711 55.646 56.400 -0.071 0.000 0.790 85 E CB 1.825 31.501 29.700 -0.039 0.000 1.155 85 E HN 0.285 nan 8.360 nan 0.000 0.402 86 I N 2.636 123.121 120.570 -0.142 0.000 2.418 86 I HA 0.225 4.396 4.170 0.001 0.000 0.287 86 I C -0.754 175.302 176.117 -0.101 0.000 1.008 86 I CA -0.949 60.258 61.300 -0.154 0.000 1.104 86 I CB 1.254 39.077 38.000 -0.295 0.000 1.264 86 I HN 0.415 nan 8.210 nan 0.000 0.438 87 N N 6.662 125.324 118.700 -0.063 0.000 2.420 87 N HA 0.239 4.979 4.740 0.001 0.000 0.249 87 N C 1.343 176.828 175.510 -0.041 0.000 1.033 87 N CA -0.550 52.472 53.050 -0.045 0.000 0.944 87 N CB 1.166 39.636 38.487 -0.028 0.000 1.113 87 N HN 0.345 nan 8.380 nan 0.000 0.502 88 I N 2.189 122.732 120.570 -0.045 0.000 2.181 88 I HA -0.316 3.854 4.170 0.001 0.000 0.247 88 I C 2.601 178.705 176.117 -0.020 0.000 1.081 88 I CA 1.617 62.895 61.300 -0.036 0.000 1.340 88 I CB -1.493 36.486 38.000 -0.034 0.000 1.036 88 I HN 0.754 nan 8.210 nan 0.000 0.417 89 E N 0.163 120.353 120.200 -0.017 0.000 2.333 89 E HA -0.224 4.126 4.350 0.001 0.000 0.198 89 E C 1.652 178.248 176.600 -0.006 0.000 1.007 89 E CA 1.622 58.016 56.400 -0.010 0.000 0.845 89 E CB -0.719 28.975 29.700 -0.010 0.000 0.766 89 E HN 0.565 nan 8.360 nan 0.000 0.507 90 D N -0.654 119.742 120.400 -0.006 0.000 2.305 90 D HA 0.102 4.742 4.640 0.001 0.000 0.206 90 D C 0.649 176.954 176.300 0.009 0.000 0.974 90 D CA -0.107 53.894 54.000 0.001 0.000 0.871 90 D CB -0.111 40.690 40.800 0.000 0.000 0.947 90 D HN 0.395 nan 8.370 nan 0.000 0.516 91 L N 1.986 123.216 121.223 0.011 0.000 2.615 91 L HA -0.024 4.316 4.340 0.001 0.000 0.271 91 L C 1.565 178.445 176.870 0.016 0.000 1.183 91 L CA -0.094 54.761 54.840 0.025 0.000 0.933 91 L CB 0.424 42.498 42.059 0.025 0.000 1.199 91 L HN -0.019 nan 8.230 nan 0.000 0.487 92 S N 3.121 118.830 115.700 0.015 0.000 2.483 92 S HA 0.213 4.683 4.470 0.001 0.000 0.221 92 S C 0.601 175.205 174.600 0.006 0.000 1.030 92 S CA -0.385 57.819 58.200 0.008 0.000 0.925 92 S CB 0.111 63.313 63.200 0.004 0.000 0.795 92 S HN 0.409 nan 8.310 nan 0.000 0.511 93 L N 2.523 123.751 121.223 0.009 0.000 2.399 93 L HA 0.327 4.668 4.340 0.001 0.000 0.266 93 L C 1.979 178.853 176.870 0.008 0.000 1.114 93 L CA -0.159 54.683 54.840 0.005 0.000 0.804 93 L CB 0.808 42.866 42.059 -0.002 0.000 1.146 93 L HN 0.286 nan 8.230 nan 0.000 0.451 94 T N -1.774 112.782 114.554 0.004 0.000 2.995 94 T HA -0.062 4.288 4.350 0.001 0.000 0.269 94 T C 0.563 175.268 174.700 0.008 0.000 1.091 94 T CA 0.704 62.807 62.100 0.005 0.000 1.128 94 T CB 0.038 68.907 68.868 0.002 0.000 0.891 94 T HN 0.502 nan 8.240 nan 0.000 0.492 95 K N 0.226 120.630 120.400 0.007 0.000 2.535 95 K HA 0.643 4.963 4.320 0.001 0.000 0.251 95 K C -2.054 174.548 176.600 0.003 0.000 0.942 95 K CA -0.692 55.600 56.287 0.008 0.000 0.798 95 K CB 2.131 34.631 32.500 0.000 0.000 1.267 95 K HN 0.203 nan 8.250 nan 0.000 0.434 96 A N 2.297 125.128 122.820 0.019 0.000 2.437 96 A HA 0.780 5.100 4.320 0.001 0.000 0.293 96 A C -1.519 176.047 177.584 -0.030 0.000 1.038 96 A CA -0.624 51.401 52.037 -0.020 0.000 0.708 96 A CB 1.644 20.676 19.000 0.055 0.000 1.251 96 A HN 0.687 nan 8.150 nan 0.000 0.409 97 A N 1.825 124.536 122.820 -0.182 0.000 2.276 97 A HA 0.739 5.059 4.320 0.001 0.000 0.316 97 A C -1.211 176.129 177.584 -0.405 0.000 1.229 97 A CA -0.235 51.708 52.037 -0.158 0.000 0.851 97 A CB 0.204 19.142 19.000 -0.103 0.000 1.165 97 A HN 0.751 nan 8.150 nan 0.000 0.513 98 Y N 0.730 120.954 120.300 -0.127 0.000 2.377 98 Y HA 0.417 4.968 4.550 0.001 0.000 0.339 98 Y C 0.687 176.460 175.900 -0.211 0.000 1.011 98 Y CA -0.371 57.610 58.100 -0.198 0.000 1.093 98 Y CB 1.724 40.057 38.460 -0.213 0.000 1.201 98 Y HN 0.782 nan 8.280 nan 0.000 0.455 99 C N 4.261 123.448 119.300 -0.188 0.000 2.637 99 C HA 0.296 4.756 4.460 0.001 0.000 0.418 99 C C 1.048 175.947 174.990 -0.151 0.000 1.319 99 C CA -0.353 58.578 59.018 -0.146 0.000 1.949 99 C CB -0.434 27.245 27.740 -0.100 0.000 2.639 99 C HN 0.988 nan 8.230 nan 0.000 0.594 100 R N 3.362 123.825 120.500 -0.061 0.000 2.565 100 R HA 0.146 4.487 4.340 0.001 0.000 0.347 100 R C 1.062 177.422 176.300 0.100 0.000 1.010 100 R CA 0.310 56.408 56.100 -0.004 0.000 1.126 100 R CB -0.070 30.246 30.300 0.027 0.000 1.331 100 R HN 0.941 nan 8.270 nan 0.000 0.552 101 C N -2.945 116.401 119.300 0.077 0.000 3.230 101 C HA 0.278 4.738 4.460 0.001 0.000 0.300 101 C C 0.346 175.480 174.990 0.241 0.000 1.292 101 C CA -0.696 58.402 59.018 0.134 0.000 1.707 101 C CB -0.700 27.072 27.740 0.053 0.000 2.181 101 C HN 0.732 nan 8.230 nan 0.000 0.655 102 W N 1.042 122.377 121.300 0.059 0.000 3.456 102 W HA -0.171 4.489 4.660 0.001 0.000 0.314 102 W C 1.266 177.697 176.519 -0.147 0.000 1.192 102 W CA 0.815 58.056 57.345 -0.174 0.000 0.654 102 W CB -1.873 27.439 29.460 -0.247 0.000 2.251 102 W HN 0.340 nan 8.180 nan 0.000 1.360 103 R N -0.439 120.116 120.500 0.092 0.000 2.373 103 R HA 0.210 4.550 4.340 0.001 0.000 0.221 103 R C 1.070 177.419 176.300 0.082 0.000 0.893 103 R CA 0.482 56.624 56.100 0.072 0.000 1.049 103 R CB 0.207 30.549 30.300 0.071 0.000 1.119 103 R HN 0.096 nan 8.270 nan 0.000 0.535 104 S N 1.356 117.133 115.700 0.130 0.000 2.549 104 S HA 0.030 4.500 4.470 0.001 0.000 0.286 104 S C 0.975 175.641 174.600 0.110 0.000 1.314 104 S CA 0.036 58.308 58.200 0.121 0.000 1.062 104 S CB 0.767 64.053 63.200 0.143 0.000 0.865 104 S HN 0.143 nan 8.310 nan 0.000 0.498 105 K N 1.906 122.346 120.400 0.066 0.000 2.432 105 K HA 0.002 4.323 4.320 0.001 0.000 0.196 105 K C 1.233 177.869 176.600 0.059 0.000 1.038 105 K CA 1.084 57.403 56.287 0.055 0.000 0.986 105 K CB 0.023 32.541 32.500 0.031 0.000 0.782 105 K HN 0.775 nan 8.250 nan 0.000 0.485 106 T N -1.826 112.761 114.554 0.054 0.000 3.248 106 T HA 0.193 4.543 4.350 0.001 0.000 0.271 106 T C 0.032 174.753 174.700 0.036 0.000 1.005 106 T CA -0.703 61.415 62.100 0.029 0.000 0.902 106 T CB -0.565 68.288 68.868 -0.024 0.000 1.102 106 T HN -0.032 nan 8.240 nan 0.000 0.548 107 F N 4.310 124.224 119.950 -0.060 0.000 2.629 107 F HA 0.222 4.749 4.527 -0.000 0.000 0.369 107 F C -0.824 174.940 175.800 -0.060 0.000 1.125 107 F CA -1.600 56.345 58.000 -0.092 0.000 1.330 107 F CB 0.956 39.894 39.000 -0.103 0.000 1.071 107 F HN 0.043 nan 8.300 nan 0.000 0.595 108 P HA 0.057 nan 4.420 nan 0.000 0.237 108 P C -0.339 176.591 177.300 -0.615 0.000 1.178 108 P CA 0.432 62.851 63.100 -1.135 0.000 0.766 108 P CB -0.244 31.093 31.700 -0.605 0.000 0.876 109 A N 0.292 122.875 122.820 -0.395 0.000 2.386 109 A HA 0.245 4.566 4.320 0.001 0.000 0.248 109 A C 0.307 177.724 177.584 -0.280 0.000 1.082 109 A CA -0.347 51.416 52.037 -0.456 0.000 0.789 109 A CB -0.197 18.580 19.000 -0.371 0.000 1.025 109 A HN 0.386 nan 8.150 nan 0.000 0.490 110 C N 2.319 121.465 119.300 -0.257 0.000 2.514 110 C HA 0.535 4.996 4.460 0.001 0.000 0.392 110 C C 0.582 175.542 174.990 -0.050 0.000 1.294 110 C CA 0.041 59.008 59.018 -0.084 0.000 1.957 110 C CB -0.509 27.202 27.740 -0.048 0.000 2.541 110 C HN 0.845 nan 8.230 nan 0.000 0.569 111 D N 2.018 122.421 120.400 0.004 0.000 2.501 111 D HA 0.247 4.888 4.640 0.001 0.000 0.224 111 D C 1.215 177.504 176.300 -0.019 0.000 1.202 111 D CA 0.463 54.456 54.000 -0.012 0.000 0.829 111 D CB -0.242 40.551 40.800 -0.012 0.000 1.023 111 D HN 1.274 nan 8.370 nan 0.000 0.499 112 G N 0.080 108.873 108.800 -0.011 0.000 2.176 112 G HA2 -0.356 3.604 3.960 0.001 0.000 0.253 112 G HA3 -0.356 3.604 3.960 0.001 0.000 0.253 112 G C 1.296 175.999 174.900 -0.328 0.000 0.979 112 G CA 0.386 45.356 45.100 -0.217 0.000 0.641 112 G HN 0.312 nan 8.290 nan 0.000 0.530 113 S N 0.817 116.448 115.700 -0.115 0.000 2.442 113 S HA -0.083 4.387 4.470 0.001 0.000 0.236 113 S C 2.061 176.644 174.600 -0.028 0.000 1.007 113 S CA 1.372 59.541 58.200 -0.051 0.000 0.965 113 S CB -0.487 62.731 63.200 0.030 0.000 0.773 113 S HN 0.906 nan 8.310 nan 0.000 0.504 114 H N 1.593 120.705 119.070 0.069 0.000 2.422 114 H HA 0.010 4.566 4.556 0.001 0.000 0.298 114 H C 1.423 176.825 175.328 0.122 0.000 1.098 114 H CA 1.268 57.379 56.048 0.105 0.000 1.315 114 H CB -0.601 29.207 29.762 0.076 0.000 1.382 114 H HN 0.328 nan 8.280 nan 0.000 0.523 115 N N 0.910 119.418 118.700 -0.322 0.000 2.142 115 N HA -0.133 4.607 4.740 0.001 0.000 0.186 115 N C 2.141 177.636 175.510 -0.025 0.000 1.023 115 N CA 1.258 54.231 53.050 -0.127 0.000 0.852 115 N CB -0.230 38.132 38.487 -0.207 0.000 0.998 115 N HN 0.298 nan 8.380 nan 0.000 0.424 116 K N 0.428 120.813 120.400 -0.025 0.000 2.057 116 K HA -0.140 4.180 4.320 0.001 0.000 0.206 116 K C 2.077 178.702 176.600 0.041 0.000 1.050 116 K CA 1.331 57.621 56.287 0.006 0.000 0.935 116 K CB -0.616 31.889 32.500 0.008 0.000 0.715 116 K HN 0.510 nan 8.250 nan 0.000 0.439 117 H N 0.920 120.002 119.070 0.020 0.000 2.319 117 H HA -0.037 4.520 4.556 0.000 0.000 0.299 117 H C 1.982 177.338 175.328 0.046 0.000 1.092 117 H CA 2.478 58.553 56.048 0.044 0.000 1.302 117 H CB -0.273 29.534 29.762 0.076 0.000 1.373 117 H HN 0.328 nan 8.280 nan 0.000 0.497 118 N N -0.036 118.656 118.700 -0.013 0.000 2.120 118 N HA -0.139 4.602 4.740 0.001 0.000 0.188 118 N C 2.226 177.689 175.510 -0.080 0.000 1.024 118 N CA 1.718 54.740 53.050 -0.047 0.000 0.852 118 N CB -0.651 37.889 38.487 0.088 0.000 1.003 118 N HN 0.786 nan 8.380 nan 0.000 0.424 119 E N 1.186 121.359 120.200 -0.046 0.000 2.072 119 E HA -0.066 4.284 4.350 0.001 0.000 0.191 119 E C 2.016 178.578 176.600 -0.062 0.000 0.985 119 E CA 1.046 57.422 56.400 -0.040 0.000 0.801 119 E CB -0.825 28.861 29.700 -0.023 0.000 0.750 119 E HN 0.221 nan 8.360 nan 0.000 0.452 120 L N 1.256 122.428 121.223 -0.085 0.000 2.027 120 L HA -0.063 4.277 4.340 0.001 0.000 0.206 120 L C 2.726 179.528 176.870 -0.113 0.000 1.074 120 L CA 3.131 57.921 54.840 -0.084 0.000 0.745 120 L CB -0.438 41.577 42.059 -0.072 0.000 0.898 120 L HN 0.498 nan 8.230 nan 0.000 0.433 121 T N -4.283 110.144 114.554 -0.213 0.000 3.044 121 T HA 0.314 4.664 4.350 0.001 0.000 0.250 121 T C 1.386 176.010 174.700 -0.127 0.000 1.081 121 T CA 0.319 62.303 62.100 -0.192 0.000 1.040 121 T CB -0.077 68.588 68.868 -0.338 0.000 0.962 121 T HN 0.667 nan 8.240 nan 0.000 0.506 122 G N 1.294 110.025 108.800 -0.116 0.000 2.147 122 G HA2 -0.212 3.748 3.960 0.001 0.000 0.244 122 G HA3 -0.212 3.748 3.960 0.001 0.000 0.244 122 G C -0.205 174.671 174.900 -0.040 0.000 1.005 122 G CA 0.172 45.237 45.100 -0.058 0.000 0.713 122 G HN 0.652 nan 8.290 nan 0.000 0.515 123 D N 0.222 120.581 120.400 -0.068 0.000 2.433 123 D HA 0.434 5.074 4.640 0.001 0.000 0.255 123 D C 1.178 177.518 176.300 0.065 0.000 1.226 123 D CA 0.006 54.023 54.000 0.028 0.000 1.015 123 D CB 0.424 41.295 40.800 0.118 0.000 1.091 123 D HN 0.302 nan 8.370 nan 0.000 0.527 124 N N -0.240 118.521 118.700 0.101 0.000 2.536 124 N HA 0.079 4.819 4.740 0.001 0.000 0.286 124 N C -0.566 175.003 175.510 0.099 0.000 1.577 124 N CA -0.449 52.655 53.050 0.089 0.000 0.883 124 N CB -0.375 38.147 38.487 0.058 0.000 1.390 124 N HN 0.109 nan 8.380 nan 0.000 0.491 125 V N -2.119 117.883 119.914 0.147 0.000 2.834 125 V HA 1.008 5.128 4.120 0.001 0.000 0.301 125 V C 0.672 176.786 176.094 0.033 0.000 1.066 125 V CA -0.105 62.258 62.300 0.104 0.000 1.052 125 V CB 0.998 32.898 31.823 0.129 0.000 1.021 125 V HN 0.336 nan 8.190 nan 0.000 0.480 126 G N 2.504 111.250 108.800 -0.089 0.000 2.682 126 G HA2 0.745 4.705 3.960 0.001 0.000 0.290 126 G HA3 0.745 4.705 3.960 0.001 0.000 0.290 126 G C -3.271 171.472 174.900 -0.261 0.000 1.425 126 G CA -1.058 43.839 45.100 -0.340 0.000 0.807 126 G HN 0.747 nan 8.290 nan 0.000 0.482 127 P HA 0.464 nan 4.420 nan 0.000 0.278 127 P C -0.934 176.318 177.300 -0.080 0.000 1.266 127 P CA -0.605 62.396 63.100 -0.165 0.000 0.807 127 P CB 1.716 33.320 31.700 -0.160 0.000 1.094 128 L N 1.374 122.581 121.223 -0.027 0.000 2.275 128 L HA 0.347 4.687 4.340 0.001 0.000 0.288 128 L C -0.509 176.386 176.870 0.043 0.000 1.046 128 L CA -0.416 54.427 54.840 0.004 0.000 0.805 128 L CB -0.030 42.035 42.059 0.009 0.000 1.193 128 L HN 0.135 nan 8.230 nan 0.000 0.426 129 I N 6.698 127.283 120.570 0.025 0.000 2.339 129 I HA 0.288 4.458 4.170 0.001 0.000 0.290 129 I C -0.357 175.788 176.117 0.046 0.000 0.994 129 I CA -0.483 60.841 61.300 0.039 0.000 1.191 129 I CB 1.241 39.247 38.000 0.010 0.000 1.343 129 I HN 0.501 nan 8.210 nan 0.000 0.458 130 L N 6.648 127.921 121.223 0.083 0.000 2.264 130 L HA 0.443 4.783 4.340 0.001 0.000 0.289 130 L C 0.292 177.185 176.870 0.039 0.000 1.044 130 L CA -0.583 54.288 54.840 0.051 0.000 0.807 130 L CB 0.728 42.822 42.059 0.058 0.000 1.192 130 L HN 0.458 nan 8.230 nan 0.000 0.425 131 K N 3.712 124.122 120.400 0.017 0.000 2.206 131 K HA 0.470 4.791 4.320 0.001 0.000 0.264 131 K C -0.755 175.848 176.600 0.006 0.000 0.967 131 K CA -0.790 55.503 56.287 0.011 0.000 0.844 131 K CB 2.532 35.036 32.500 0.006 0.000 1.099 131 K HN 0.363 nan 8.250 nan 0.000 0.441 132 K N 1.853 122.257 120.400 0.007 0.000 2.502 132 K HA 0.112 4.432 4.320 0.001 0.000 0.254 132 K C -0.832 175.770 176.600 0.002 0.000 0.947 132 K CA -0.568 55.721 56.287 0.003 0.000 0.834 132 K CB 1.569 34.072 32.500 0.005 0.000 1.112 132 K HN 0.187 nan 8.250 nan 0.000 0.427 133 K N 2.204 122.604 120.400 -0.000 0.000 2.319 133 K HA 0.158 4.479 4.320 0.001 0.000 0.265 133 K C -0.513 176.086 176.600 -0.001 0.000 1.000 133 K CA 0.673 56.959 56.287 -0.001 0.000 0.943 133 K CB 0.865 33.364 32.500 -0.001 0.000 0.950 133 K HN 0.765 nan 8.250 nan 0.000 0.485 134 E N 2.379 122.579 120.200 -0.001 0.000 2.299 134 E HA 0.308 4.658 4.350 0.001 0.000 0.272 134 E C 0.450 177.049 176.600 -0.001 0.000 1.043 134 E CA -0.117 56.283 56.400 -0.001 0.000 0.895 134 E CB 0.335 30.035 29.700 -0.001 0.000 1.011 134 E HN 0.620 nan 8.360 nan 0.000 0.432 135 V N 0.000 119.913 119.914 -0.001 0.000 0.000 135 V HA 0.000 4.120 4.120 0.001 0.000 0.000 135 V CA 0.000 62.299 62.300 -0.002 0.000 0.000 135 V CB 0.000 31.822 31.823 -0.002 0.000 0.000 135 V HN 0.000 nan 8.190 nan 0.000 0.000