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 3aqd_1_C DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.701 174.600 0.168 0.000 1.055 7 S CA 0.000 58.274 58.200 0.123 0.000 1.107 7 S CB 0.000 63.257 63.200 0.094 0.000 0.593 8 D N 1.410 121.913 120.400 0.171 0.000 2.294 8 D HA 0.687 5.329 4.640 0.004 0.000 0.250 8 D C -0.291 176.171 176.300 0.271 0.000 1.058 8 D CA -0.122 53.959 54.000 0.136 0.000 0.950 8 D CB 0.857 41.663 40.800 0.010 0.000 1.158 8 D HN 0.236 nan 8.370 nan 0.000 0.453 9 F N -0.114 119.889 119.950 0.089 0.000 2.629 9 F HA 0.660 5.187 4.527 -0.001 0.000 0.316 9 F C -1.112 174.678 175.800 -0.017 0.000 1.081 9 F CA -1.227 56.781 58.000 0.014 0.000 0.954 9 F CB 0.821 39.811 39.000 -0.016 0.000 1.337 9 F HN 0.084 nan 8.300 nan 0.000 0.474 10 V N 0.104 120.120 119.914 0.171 0.000 2.735 10 V HA 0.836 4.958 4.120 0.004 0.000 0.310 10 V C -1.363 174.837 176.094 0.178 0.000 1.061 10 V CA -0.993 61.351 62.300 0.073 0.000 0.913 10 V CB 1.224 33.029 31.823 -0.031 0.000 1.005 10 V HN 0.870 nan 8.190 nan 0.000 0.428 11 V N 5.827 125.822 119.914 0.134 0.000 2.370 11 V HA 0.540 4.662 4.120 0.004 0.000 0.279 11 V C -0.081 176.029 176.094 0.026 0.000 1.029 11 V CA -0.197 62.166 62.300 0.107 0.000 0.870 11 V CB 1.168 33.068 31.823 0.128 0.000 0.984 11 V HN 0.803 nan 8.190 nan 0.000 0.451 12 I N 5.291 125.876 120.570 0.025 0.000 2.410 12 I HA 0.470 4.642 4.170 0.004 0.000 0.286 12 I C -0.170 175.974 176.117 0.044 0.000 1.009 12 I CA -0.479 60.831 61.300 0.016 0.000 1.111 12 I CB 1.640 39.638 38.000 -0.003 0.000 1.262 12 I HN 0.483 nan 8.210 nan 0.000 0.443 13 K N 5.613 126.064 120.400 0.087 0.000 2.235 13 K HA 0.732 5.054 4.320 0.004 0.000 0.266 13 K C -0.601 176.049 176.600 0.083 0.000 0.980 13 K CA -0.520 55.824 56.287 0.096 0.000 0.849 13 K CB 1.685 34.274 32.500 0.149 0.000 1.098 13 K HN 0.719 nan 8.250 nan 0.000 0.445 14 A N 5.280 128.129 122.820 0.047 0.000 2.362 14 A HA 0.267 4.589 4.320 0.004 0.000 0.276 14 A C 0.562 178.165 177.584 0.031 0.000 1.153 14 A CA -0.413 51.644 52.037 0.034 0.000 0.813 14 A CB 0.093 19.103 19.000 0.017 0.000 1.081 14 A HN 0.930 nan 8.150 nan 0.000 0.507 15 L N 1.458 122.700 121.223 0.032 0.000 2.585 15 L HA 0.188 4.530 4.340 0.004 0.000 0.226 15 L C 0.986 177.862 176.870 0.010 0.000 1.113 15 L CA 0.355 55.207 54.840 0.020 0.000 0.876 15 L CB -0.252 41.823 42.059 0.027 0.000 1.072 15 L HN 0.948 nan 8.230 nan 0.000 0.468 16 E N -2.113 118.093 120.200 0.010 0.000 2.456 16 E HA 0.298 4.650 4.350 0.004 0.000 0.276 16 E C -1.371 175.231 176.600 0.004 0.000 0.981 16 E CA -0.983 55.421 56.400 0.005 0.000 0.814 16 E CB 1.231 30.934 29.700 0.005 0.000 1.382 16 E HN -0.219 nan 8.360 nan 0.000 0.459 17 D N -0.350 120.051 120.400 0.001 0.000 2.344 17 D HA 0.324 4.966 4.640 0.004 0.000 0.244 17 D C 0.654 176.953 176.300 -0.001 0.000 1.134 17 D CA 1.250 55.250 54.000 -0.000 0.000 0.930 17 D CB 1.100 41.900 40.800 -0.001 0.000 1.175 17 D HN 0.825 nan 8.370 nan 0.000 0.437 18 G N 0.220 109.018 108.800 -0.003 0.000 2.246 18 G HA2 -0.217 3.745 3.960 0.004 0.000 0.273 18 G HA3 -0.217 3.745 3.960 0.004 0.000 0.273 18 G C 0.210 175.106 174.900 -0.007 0.000 1.055 18 G CA 0.058 45.155 45.100 -0.005 0.000 0.851 18 G HN 0.388 nan 8.290 nan 0.000 0.500 19 V N 0.154 120.063 119.914 -0.007 0.000 2.686 19 V HA 0.435 4.557 4.120 0.004 0.000 0.295 19 V C 0.550 176.633 176.094 -0.019 0.000 1.055 19 V CA -0.498 61.797 62.300 -0.009 0.000 1.050 19 V CB 1.674 33.495 31.823 -0.004 0.000 0.984 19 V HN 0.427 nan 8.190 nan 0.000 0.482 20 N N 2.652 121.338 118.700 -0.023 0.000 2.442 20 N HA 0.437 5.180 4.740 0.004 0.000 0.274 20 N C -1.100 174.383 175.510 -0.045 0.000 1.002 20 N CA -0.286 52.743 53.050 -0.035 0.000 0.910 20 N CB 1.859 40.330 38.487 -0.028 0.000 1.244 20 N HN 0.356 nan 8.380 nan 0.000 0.492 21 V N 5.188 125.066 119.914 -0.060 0.000 2.294 21 V HA 0.443 4.565 4.120 0.004 0.000 0.272 21 V C 0.188 176.232 176.094 -0.084 0.000 1.027 21 V CA -0.584 61.676 62.300 -0.067 0.000 0.823 21 V CB 0.240 32.025 31.823 -0.063 0.000 1.030 21 V HN 0.503 nan 8.190 nan 0.000 0.457 22 I N 4.058 124.584 120.570 -0.074 0.000 2.321 22 I HA 0.552 4.724 4.170 0.004 0.000 0.291 22 I C 1.000 177.078 176.117 -0.064 0.000 0.998 22 I CA -0.171 61.088 61.300 -0.069 0.000 1.227 22 I CB 1.511 39.474 38.000 -0.060 0.000 1.368 22 I HN 0.625 nan 8.210 nan 0.000 0.466 23 G N 6.733 115.510 108.800 -0.038 0.000 2.338 23 G HA2 0.599 4.561 3.960 0.004 0.000 0.298 23 G HA3 0.599 4.561 3.960 0.004 0.000 0.298 23 G C -0.833 173.922 174.900 -0.243 0.000 1.140 23 G CA -0.260 44.810 45.100 -0.049 0.000 0.860 23 G HN 0.245 nan 8.290 nan 0.000 0.470 24 L N 1.109 122.198 121.223 -0.223 0.000 2.319 24 L HA 0.617 4.960 4.340 0.004 0.000 0.267 24 L C 1.049 177.808 176.870 -0.185 0.000 1.011 24 L CA -0.618 54.074 54.840 -0.248 0.000 0.818 24 L CB 2.072 44.097 42.059 -0.055 0.000 1.316 24 L HN 0.680 nan 8.230 nan 0.000 0.432 31 R N 1.089 121.553 120.500 -0.061 0.000 2.590 31 R HA 0.439 4.781 4.340 0.004 0.000 0.274 31 R C -0.472 175.779 176.300 -0.081 0.000 1.061 31 R CA -0.274 55.637 56.100 -0.316 0.000 1.081 31 R CB 0.139 30.283 30.300 -0.260 0.000 0.984 31 R HN 0.152 nan 8.270 nan 0.000 0.448 32 F N 3.998 123.968 119.950 0.034 0.000 2.490 32 F HA 0.078 4.607 4.527 0.004 0.000 0.357 32 F C 1.418 177.237 175.800 0.032 0.000 1.166 32 F CA -0.550 57.446 58.000 -0.006 0.000 1.116 32 F CB -0.315 38.674 39.000 -0.018 0.000 1.171 32 F HN 0.651 nan 8.300 nan 0.000 0.576 33 H N -0.486 118.716 119.070 0.219 0.000 2.562 33 H HA 0.147 4.705 4.556 0.004 0.000 0.267 33 H C -0.215 175.233 175.328 0.200 0.000 0.959 33 H CA 0.525 56.669 56.048 0.161 0.000 1.204 33 H CB -0.153 29.691 29.762 0.136 0.000 1.430 33 H HN 0.522 nan 8.280 nan 0.000 0.545 34 H N 0.333 119.548 119.070 0.242 0.000 3.078 34 H HA 0.483 5.042 4.556 0.006 0.000 0.319 34 H C -1.102 174.272 175.328 0.076 0.000 0.995 34 H CA -0.762 55.393 56.048 0.179 0.000 1.417 34 H CB 1.360 31.251 29.762 0.214 0.000 1.598 34 H HN 0.275 nan 8.280 nan 0.000 0.515 35 S N 3.797 119.370 115.700 -0.211 0.000 2.617 35 S HA 0.549 5.022 4.470 0.004 0.000 0.283 35 S C -0.581 173.778 174.600 -0.402 0.000 1.189 35 S CA -0.552 57.511 58.200 -0.228 0.000 1.036 35 S CB 1.089 64.240 63.200 -0.082 0.000 1.014 35 S HN 0.717 nan 8.310 nan 0.000 0.522 36 E N 1.031 121.078 120.200 -0.255 0.000 2.317 36 E HA 0.475 4.827 4.350 0.004 0.000 0.270 36 E C -0.636 175.903 176.600 -0.101 0.000 0.899 36 E CA -0.312 55.967 56.400 -0.202 0.000 0.814 36 E CB 1.075 30.653 29.700 -0.203 0.000 1.296 36 E HN 0.754 nan 8.360 nan 0.000 0.404 37 K N 3.431 123.789 120.400 -0.069 0.000 2.218 37 K HA 0.659 4.981 4.320 0.004 0.000 0.276 37 K C -0.563 176.020 176.600 -0.030 0.000 1.022 37 K CA -0.108 56.154 56.287 -0.041 0.000 0.946 37 K CB 0.519 33.002 32.500 -0.029 0.000 1.000 37 K HN 0.505 nan 8.250 nan 0.000 0.468 38 L N 2.070 123.280 121.223 -0.021 0.000 2.381 38 L HA 0.442 4.784 4.340 0.004 0.000 0.268 38 L C -0.960 175.906 176.870 -0.007 0.000 0.997 38 L CA -1.237 53.595 54.840 -0.013 0.000 0.818 38 L CB 2.611 44.664 42.059 -0.010 0.000 1.310 38 L HN 0.753 nan 8.230 nan 0.000 0.416 39 D N 1.681 122.079 120.400 -0.004 0.000 2.272 39 D HA 0.173 4.815 4.640 0.004 0.000 0.247 39 D C -0.257 176.044 176.300 0.001 0.000 0.990 39 D CA -0.563 53.436 54.000 -0.002 0.000 0.931 39 D CB 1.805 42.603 40.800 -0.003 0.000 1.195 39 D HN 0.222 nan 8.370 nan 0.000 0.477 40 K N 0.505 120.906 120.400 0.002 0.000 2.441 40 K HA 0.037 4.359 4.320 0.004 0.000 0.273 40 K C 0.833 177.435 176.600 0.003 0.000 1.090 40 K CA 1.131 57.419 56.287 0.003 0.000 1.158 40 K CB -0.288 32.213 32.500 0.001 0.000 0.847 40 K HN 0.711 nan 8.250 nan 0.000 0.483 41 G N 3.181 111.985 108.800 0.007 0.000 2.213 41 G HA2 -0.248 3.714 3.960 0.004 0.000 0.236 41 G HA3 -0.248 3.714 3.960 0.004 0.000 0.236 41 G C -0.066 174.840 174.900 0.010 0.000 0.991 41 G CA 0.099 45.203 45.100 0.007 0.000 0.629 41 G HN 0.665 nan 8.290 nan 0.000 0.517 42 E N -0.218 119.987 120.200 0.009 0.000 2.373 42 E HA 0.520 4.872 4.350 0.004 0.000 0.263 42 E C -0.203 176.405 176.600 0.014 0.000 1.073 42 E CA -0.227 56.177 56.400 0.007 0.000 0.894 42 E CB 1.827 31.528 29.700 0.002 0.000 1.008 42 E HN 0.126 nan 8.360 nan 0.000 0.420 43 V N 3.425 123.345 119.914 0.011 0.000 2.540 43 V HA 0.308 4.431 4.120 0.004 0.000 0.302 43 V C -0.904 175.192 176.094 0.004 0.000 1.035 43 V CA -0.787 61.523 62.300 0.017 0.000 0.873 43 V CB 1.622 33.459 31.823 0.024 0.000 0.992 43 V HN 0.418 nan 8.190 nan 0.000 0.428 44 L N 6.187 127.412 121.223 0.004 0.000 2.341 44 L HA 0.651 4.993 4.340 0.004 0.000 0.278 44 L C -0.686 176.180 176.870 -0.008 0.000 1.005 44 L CA -0.154 54.681 54.840 -0.009 0.000 0.818 44 L CB 1.620 43.671 42.059 -0.013 0.000 1.259 44 L HN 0.453 nan 8.230 nan 0.000 0.418 45 I N 5.087 125.638 120.570 -0.032 0.000 2.359 45 I HA 0.509 4.681 4.170 0.004 0.000 0.284 45 I C 0.070 176.161 176.117 -0.044 0.000 1.018 45 I CA -0.541 60.732 61.300 -0.044 0.000 1.173 45 I CB 0.737 38.639 38.000 -0.164 0.000 1.326 45 I HN 0.684 nan 8.210 nan 0.000 0.462 46 A N 6.532 129.348 122.820 -0.007 0.000 2.288 46 A HA 0.564 4.886 4.320 0.004 0.000 0.320 46 A C -0.162 177.394 177.584 -0.046 0.000 1.217 46 A CA -0.513 51.490 52.037 -0.057 0.000 0.840 46 A CB 1.323 20.254 19.000 -0.115 0.000 1.179 46 A HN 0.757 nan 8.150 nan 0.000 0.504 47 Q N 1.467 121.241 119.800 -0.044 0.000 2.226 47 Q HA 0.553 4.895 4.340 0.004 0.000 0.256 47 Q C -1.516 174.438 176.000 -0.077 0.000 0.962 47 Q CA -0.602 55.215 55.803 0.023 0.000 0.887 47 Q CB 0.955 29.740 28.738 0.078 0.000 1.282 47 Q HN 0.618 nan 8.270 nan 0.000 0.449 48 F N 1.742 121.745 119.950 0.088 0.000 2.472 48 F HA 0.134 4.666 4.527 0.008 0.000 0.364 48 F C 1.125 176.971 175.800 0.076 0.000 1.090 48 F CA 0.096 58.139 58.000 0.072 0.000 1.188 48 F CB 1.039 40.070 39.000 0.052 0.000 1.105 48 F HN 0.480 nan 8.300 nan 0.000 0.536 49 T N -0.628 114.083 114.554 0.263 0.000 2.880 49 T HA 0.272 4.624 4.350 0.004 0.000 0.279 49 T C 1.134 175.973 174.700 0.231 0.000 0.990 49 T CA -0.237 61.991 62.100 0.213 0.000 0.938 49 T CB 1.132 70.105 68.868 0.176 0.000 1.206 49 T HN 0.698 nan 8.240 nan 0.000 0.573 50 E N -0.155 120.168 120.200 0.205 0.000 2.072 50 E HA -0.186 4.166 4.350 0.004 0.000 0.190 50 E C 1.770 178.455 176.600 0.142 0.000 0.982 50 E CA 1.152 57.635 56.400 0.138 0.000 0.803 50 E CB -0.744 29.000 29.700 0.073 0.000 0.755 50 E HN 0.806 nan 8.360 nan 0.000 0.453 51 H N 0.577 119.707 119.070 0.099 0.000 2.426 51 H HA 0.014 4.572 4.556 0.004 0.000 0.298 51 H C 0.175 175.652 175.328 0.249 0.000 1.107 51 H CA 1.639 57.761 56.048 0.124 0.000 1.298 51 H CB 0.001 29.802 29.762 0.065 0.000 1.377 51 H HN 0.056 nan 8.280 nan 0.000 0.519 52 T N -0.084 114.683 114.554 0.355 0.000 2.874 52 T HA 0.164 4.516 4.350 0.004 0.000 0.321 52 T C 0.993 175.892 174.700 0.331 0.000 1.075 52 T CA -0.038 62.255 62.100 0.321 0.000 0.966 52 T CB 1.179 70.203 68.868 0.260 0.000 1.001 52 T HN 0.384 nan 8.240 nan 0.000 0.476 53 S N 2.515 118.358 115.700 0.238 0.000 2.371 53 S HA 0.381 4.854 4.470 0.004 0.000 0.221 53 S C 0.995 175.730 174.600 0.224 0.000 1.036 53 S CA -0.034 58.268 58.200 0.170 0.000 0.965 53 S CB 0.169 63.426 63.200 0.094 0.000 0.845 53 S HN 0.752 nan 8.310 nan 0.000 0.475 54 A N 0.354 123.310 122.820 0.227 0.000 2.454 54 A HA 0.819 5.141 4.320 0.004 0.000 0.302 54 A C -1.118 176.565 177.584 0.166 0.000 1.079 54 A CA -0.880 51.296 52.037 0.231 0.000 0.731 54 A CB 1.120 20.169 19.000 0.083 0.000 1.299 54 A HN 0.401 nan 8.150 nan 0.000 0.413 55 I N 1.230 121.883 120.570 0.139 0.000 2.447 55 I HA 0.373 4.545 4.170 0.004 0.000 0.287 55 I C -0.195 175.909 176.117 -0.021 0.000 1.023 55 I CA -0.378 60.920 61.300 -0.004 0.000 1.083 55 I CB 2.110 40.043 38.000 -0.112 0.000 1.245 55 I HN 0.718 nan 8.210 nan 0.000 0.434 56 K N 6.017 126.379 120.400 -0.064 0.000 2.182 56 K HA 0.720 5.042 4.320 0.004 0.000 0.262 56 K C -1.540 175.021 176.600 -0.065 0.000 0.957 56 K CA -0.510 55.730 56.287 -0.077 0.000 0.842 56 K CB 1.836 34.254 32.500 -0.136 0.000 1.099 56 K HN 0.395 nan 8.250 nan 0.000 0.438 57 V N 5.006 124.890 119.914 -0.051 0.000 2.378 57 V HA 0.409 4.531 4.120 0.004 0.000 0.288 57 V C -0.365 175.709 176.094 -0.034 0.000 1.016 57 V CA -0.793 61.483 62.300 -0.040 0.000 0.840 57 V CB 1.260 33.066 31.823 -0.029 0.000 0.994 57 V HN 0.761 nan 8.190 nan 0.000 0.431 58 R N 3.105 123.586 120.500 -0.032 0.000 2.295 58 R HA 0.730 5.072 4.340 0.004 0.000 0.324 58 R C 0.289 176.581 176.300 -0.014 0.000 0.968 58 R CA 0.148 56.234 56.100 -0.023 0.000 0.837 58 R CB 1.769 32.054 30.300 -0.025 0.000 1.133 58 R HN 1.078 nan 8.270 nan 0.000 0.450 59 G N 2.123 110.919 108.800 -0.007 0.000 2.392 59 G HA2 -0.139 3.823 3.960 0.004 0.000 0.677 59 G HA3 -0.139 3.823 3.960 0.004 0.000 0.677 59 G C -1.349 173.555 174.900 0.007 0.000 1.334 59 G CA -1.040 44.060 45.100 -0.000 0.000 0.961 59 G HN 0.426 nan 8.290 nan 0.000 0.616 60 K N 0.474 120.882 120.400 0.012 0.000 2.338 60 K HA 0.583 4.905 4.320 0.004 0.000 0.290 60 K C 0.286 176.906 176.600 0.034 0.000 1.069 60 K CA 0.632 56.933 56.287 0.023 0.000 0.941 60 K CB 0.760 33.272 32.500 0.020 0.000 1.023 60 K HN 1.127 nan 8.250 nan 0.000 0.477 61 A N 3.584 126.434 122.820 0.050 0.000 2.587 61 A HA 0.368 4.690 4.320 0.004 0.000 0.293 61 A C -2.098 175.566 177.584 0.135 0.000 1.087 61 A CA -0.714 51.368 52.037 0.074 0.000 0.692 61 A CB 0.892 19.918 19.000 0.042 0.000 1.291 61 A HN 0.648 nan 8.150 nan 0.000 0.407 62 Y N 1.262 121.564 120.300 0.002 0.000 2.328 62 Y HA 0.725 5.273 4.550 -0.004 0.000 0.337 62 Y C -0.744 175.161 175.900 0.009 0.000 1.008 62 Y CA -0.855 57.249 58.100 0.006 0.000 1.129 62 Y CB 0.897 39.362 38.460 0.007 0.000 1.185 62 Y HN 0.513 nan 8.280 nan 0.000 0.476 63 I N 6.312 126.669 120.570 -0.355 0.000 2.466 63 I HA 0.333 4.505 4.170 0.004 0.000 0.289 63 I C -1.045 174.840 176.117 -0.387 0.000 1.026 63 I CA -0.778 60.364 61.300 -0.265 0.000 1.078 63 I CB 1.981 39.901 38.000 -0.133 0.000 1.249 63 I HN 0.496 nan 8.210 nan 0.000 0.429 64 Q N 4.928 124.571 119.800 -0.262 0.000 2.316 64 Q HA 0.605 4.947 4.340 0.004 0.000 0.264 64 Q C -0.545 175.370 176.000 -0.141 0.000 0.987 64 Q CA -0.758 54.923 55.803 -0.203 0.000 0.852 64 Q CB 2.545 31.211 28.738 -0.120 0.000 1.287 64 Q HN 0.752 nan 8.270 nan 0.000 0.448 65 T N -2.251 112.210 114.554 -0.155 0.000 2.887 65 T HA 0.343 4.695 4.350 0.004 0.000 0.292 65 T C 0.624 175.175 174.700 -0.249 0.000 1.087 65 T CA -1.016 60.957 62.100 -0.211 0.000 1.009 65 T CB 1.657 70.420 68.868 -0.175 0.000 1.203 65 T HN 0.714 nan 8.240 nan 0.000 0.518 66 R N -0.288 119.985 120.500 -0.379 0.000 2.204 66 R HA -0.202 4.140 4.340 0.004 0.000 0.253 66 R C 0.988 177.166 176.300 -0.203 0.000 1.172 66 R CA 1.808 57.702 56.100 -0.344 0.000 0.994 66 R CB -0.451 29.590 30.300 -0.431 0.000 0.874 66 R HN 0.702 nan 8.270 nan 0.000 0.462 67 H N -1.087 117.937 119.070 -0.078 0.000 2.529 67 H HA 0.342 4.901 4.556 0.004 0.000 0.277 67 H C 0.889 176.185 175.328 -0.054 0.000 1.004 67 H CA 0.684 56.697 56.048 -0.058 0.000 1.167 67 H CB 0.518 30.250 29.762 -0.049 0.000 1.445 67 H HN 0.496 nan 8.280 nan 0.000 0.554 68 G N 0.102 108.914 108.800 0.019 0.000 2.362 68 G HA2 -0.103 3.860 3.960 0.004 0.000 0.517 68 G HA3 -0.103 3.860 3.960 0.004 0.000 0.517 68 G C -0.581 174.283 174.900 -0.061 0.000 1.256 68 G CA -0.447 44.648 45.100 -0.008 0.000 1.027 68 G HN 0.430 nan 8.290 nan 0.000 0.491 69 V N -1.229 118.641 119.914 -0.073 0.000 2.973 69 V HA 0.950 5.072 4.120 0.004 0.000 0.314 69 V C 0.356 176.375 176.094 -0.125 0.000 1.066 69 V CA -0.210 61.981 62.300 -0.182 0.000 1.021 69 V CB 1.567 33.242 31.823 -0.247 0.000 1.076 69 V HN 1.876 nan 8.190 nan 0.000 0.462 70 I N 0.880 121.336 120.570 -0.189 0.000 2.882 70 I HA 0.510 4.682 4.170 0.004 0.000 0.298 70 I C -1.189 174.884 176.117 -0.073 0.000 1.462 70 I CA -0.417 60.836 61.300 -0.079 0.000 1.000 70 I CB 2.208 40.179 38.000 -0.048 0.000 1.340 70 I HN 1.027 nan 8.210 nan 0.000 0.462 71 E N 3.962 124.174 120.200 0.020 0.000 2.158 71 E HA 0.490 4.842 4.350 0.004 0.000 0.271 71 E C -1.135 175.487 176.600 0.036 0.000 0.911 71 E CA -0.638 55.805 56.400 0.072 0.000 0.767 71 E CB 1.426 31.198 29.700 0.119 0.000 1.120 71 E HN 0.549 nan 8.360 nan 0.000 0.405 72 S N 3.412 119.131 115.700 0.032 0.000 2.499 72 S HA 0.278 4.750 4.470 0.004 0.000 0.279 72 S C -0.018 174.596 174.600 0.023 0.000 1.219 72 S CA -0.714 57.496 58.200 0.017 0.000 1.062 72 S CB 1.177 64.381 63.200 0.006 0.000 0.978 72 S HN 0.590 nan 8.310 nan 0.000 0.489 73 E N 2.457 122.666 120.200 0.015 0.000 3.105 73 E HA 0.264 4.616 4.350 0.004 0.000 0.219 73 E C 0.795 177.399 176.600 0.007 0.000 1.064 73 E CA -0.627 55.782 56.400 0.014 0.000 1.342 73 E CB 0.488 30.197 29.700 0.015 0.000 1.295 73 E HN 0.801 nan 8.360 nan 0.000 0.438 74 G N 0.000 108.802 108.800 0.004 0.000 0.000 74 G HA2 0.000 3.962 3.960 0.004 0.000 0.000 74 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 74 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000