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 3ag3_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 S N -1.176 114.514 115.700 -0.017 0.000 2.733 2 S HA 0.496 4.966 4.470 -0.000 0.000 0.247 2 S C 1.221 175.814 174.600 -0.012 0.000 1.043 2 S CA 1.455 59.641 58.200 -0.023 0.000 1.066 2 S CB -0.072 63.102 63.200 -0.042 0.000 1.045 2 S HN 2.551 nan 8.310 nan 0.000 0.586 3 A N 1.156 123.969 122.820 -0.013 0.000 1.282 3 A HA -0.134 4.186 4.320 -0.000 0.000 0.224 3 A C 1.198 178.768 177.584 -0.024 0.000 0.457 3 A CA 1.501 53.527 52.037 -0.019 0.000 1.095 3 A CB -1.926 17.057 19.000 -0.028 0.000 1.470 3 A HN 1.891 nan 8.150 nan 0.000 0.723 4 A N -2.813 119.988 122.820 -0.031 0.000 2.533 4 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 4 A C 0.400 177.959 177.584 -0.042 0.000 2.851 4 A CA 1.132 53.150 52.037 -0.031 0.000 1.585 4 A CB -1.217 17.767 19.000 -0.025 0.000 0.169 4 A HN 1.053 nan 8.150 nan 0.000 0.564 5 K N -1.531 118.836 120.400 -0.056 0.000 2.367 5 K HA 0.776 5.096 4.320 -0.000 0.000 0.260 5 K C 1.308 177.870 176.600 -0.063 0.000 0.980 5 K CA -0.196 56.041 56.287 -0.083 0.000 1.412 5 K CB 0.455 32.874 32.500 -0.136 0.000 2.934 5 K HN 0.624 nan 8.250 nan 0.000 0.985 6 G N -0.240 108.518 108.800 -0.071 0.000 4.120 6 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.209 6 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.209 6 G C 0.620 175.538 174.900 0.029 0.000 1.430 6 G CA 0.744 45.830 45.100 -0.023 0.000 0.975 6 G HN 0.639 nan 8.290 nan 0.000 0.525 7 D N 1.038 121.395 120.400 -0.071 0.000 2.587 7 D HA -0.403 4.237 4.640 -0.000 0.000 0.487 7 D C 1.592 177.897 176.300 0.008 0.000 0.974 7 D CA 3.156 57.102 54.000 -0.090 0.000 1.412 7 D CB -0.521 40.142 40.800 -0.228 0.000 1.100 7 D HN 0.548 nan 8.370 nan 0.000 0.439 8 H N -2.175 116.842 119.070 -0.087 0.000 4.137 8 H HA -0.245 4.311 4.556 -0.000 0.000 0.216 8 H C 1.579 176.892 175.328 -0.025 0.000 0.920 8 H CA 1.421 57.439 56.048 -0.050 0.000 1.214 8 H CB -1.717 28.022 29.762 -0.040 0.000 1.164 8 H HN 0.380 nan 8.280 nan 0.000 0.330 9 G N -0.308 108.521 108.800 0.048 0.000 2.507 9 G HA2 0.130 4.090 3.960 -0.000 0.000 0.221 9 G HA3 0.130 4.090 3.960 -0.000 0.000 0.221 9 G C 0.890 175.804 174.900 0.022 0.000 1.119 9 G CA 1.226 46.345 45.100 0.032 0.000 0.751 9 G HN 0.879 nan 8.290 nan 0.000 0.574 13 A N -0.381 122.548 122.820 0.182 0.000 1.898 13 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 13 A C 2.222 179.912 177.584 0.178 0.000 1.181 13 A CA 2.223 54.369 52.037 0.181 0.000 0.620 13 A CB -0.481 18.583 19.000 0.107 0.000 0.819 13 A HN 0.641 nan 8.150 nan 0.000 0.442 14 R N -0.831 119.747 120.500 0.130 0.000 2.091 14 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 14 R C 2.106 178.491 176.300 0.141 0.000 1.136 14 R CA 2.078 58.249 56.100 0.119 0.000 0.959 14 R CB -0.515 29.839 30.300 0.090 0.000 0.856 14 R HN 0.485 nan 8.270 nan 0.000 0.437 15 T N -0.761 113.840 114.554 0.078 0.000 2.777 15 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 15 T C 1.067 175.673 174.700 -0.156 0.000 1.040 15 T CA 1.419 63.481 62.100 -0.063 0.000 1.141 15 T CB -0.226 68.485 68.868 -0.261 0.000 0.868 15 T HN 0.444 nan 8.240 nan 0.000 0.444 16 W N 1.566 122.879 121.300 0.020 0.000 2.467 16 W HA 0.147 4.807 4.660 -0.000 0.000 0.275 16 W C 2.642 179.156 176.519 -0.007 0.000 1.239 16 W CA -0.016 57.322 57.345 -0.011 0.000 1.266 16 W CB -0.059 29.381 29.460 -0.032 0.000 1.112 16 W HN 0.039 nan 8.180 nan 0.000 0.576 17 R N 0.437 121.063 120.500 0.210 0.000 2.081 17 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 17 R C 2.083 178.481 176.300 0.163 0.000 1.131 17 R CA 1.528 57.693 56.100 0.109 0.000 0.960 17 R CB -1.125 29.270 30.300 0.159 0.000 0.856 17 R HN 0.282 nan 8.270 nan 0.000 0.436 18 F N 1.200 121.169 119.950 0.033 0.000 2.126 18 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 18 F C 2.036 177.825 175.800 -0.019 0.000 1.096 18 F CA 0.994 59.009 58.000 0.026 0.000 1.255 18 F CB 0.024 39.001 39.000 -0.038 0.000 0.997 18 F HN 0.027 nan 8.300 nan 0.000 0.479 19 L N -0.511 120.784 121.223 0.120 0.000 2.093 19 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 19 L C 2.332 179.228 176.870 0.042 0.000 1.085 19 L CA 1.506 56.337 54.840 -0.016 0.000 0.755 19 L CB -1.037 40.905 42.059 -0.196 0.000 0.904 19 L HN 0.118 nan 8.230 nan 0.000 0.435 20 T N -0.293 114.263 114.554 0.003 0.000 2.674 20 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 20 T C 1.560 176.174 174.700 -0.143 0.000 1.039 20 T CA 1.678 63.687 62.100 -0.150 0.000 1.150 20 T CB -0.328 68.297 68.868 -0.406 0.000 0.864 20 T HN 0.191 nan 8.240 nan 0.000 0.427 21 F N 0.412 120.421 119.950 0.098 0.000 2.664 21 F HA 0.254 4.780 4.527 -0.000 0.000 0.296 21 F C 2.500 178.347 175.800 0.079 0.000 1.125 21 F CA 0.048 58.088 58.000 0.067 0.000 1.444 21 F CB 0.065 39.086 39.000 0.036 0.000 1.114 21 F HN 0.234 nan 8.300 nan 0.000 0.576 22 G N -0.708 108.271 108.800 0.299 0.000 2.595 22 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 22 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 22 G C 1.148 176.134 174.900 0.145 0.000 1.141 22 G CA 0.454 45.708 45.100 0.257 0.000 0.806 22 G HN 0.258 nan 8.290 nan 0.000 0.530 23 L N -0.587 120.694 121.223 0.098 0.000 2.641 23 L HA 0.614 4.954 4.340 -0.000 0.000 0.207 23 L C 2.659 179.553 176.870 0.040 0.000 1.049 23 L CA 1.408 56.275 54.840 0.046 0.000 0.866 23 L CB -0.442 41.617 42.059 0.001 0.000 1.264 23 L HN 0.055 nan 8.230 nan 0.000 0.483 24 A N 0.247 123.089 122.820 0.037 0.000 1.841 24 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 24 A C 2.125 179.727 177.584 0.030 0.000 1.195 24 A CA 2.029 54.081 52.037 0.025 0.000 0.611 24 A CB -0.931 18.079 19.000 0.017 0.000 0.835 24 A HN 0.418 nan 8.150 nan 0.000 0.443 25 L N -0.728 120.524 121.223 0.049 0.000 2.109 25 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 25 L C -0.537 176.372 176.870 0.065 0.000 1.086 25 L CA 0.979 55.859 54.840 0.067 0.000 0.760 25 L CB -1.402 40.732 42.059 0.125 0.000 0.910 25 L HN 0.229 nan 8.230 nan 0.000 0.437 26 P HA -0.144 nan 4.420 nan 0.000 0.216 26 P C 1.814 179.129 177.300 0.024 0.000 1.153 26 P CA 1.432 64.562 63.100 0.050 0.000 0.858 26 P CB 0.109 31.843 31.700 0.056 0.000 0.789 27 S N -0.722 114.989 115.700 0.018 0.000 2.365 27 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 27 S C 2.014 176.605 174.600 -0.015 0.000 1.039 27 S CA 1.463 59.663 58.200 -0.001 0.000 1.033 27 S CB -1.355 61.844 63.200 -0.001 0.000 0.887 27 S HN -0.039 nan 8.310 nan 0.000 0.447 28 V N 1.929 121.838 119.914 -0.008 0.000 2.343 28 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 28 V C 2.643 178.718 176.094 -0.031 0.000 1.051 28 V CA 1.657 63.943 62.300 -0.023 0.000 1.036 28 V CB -1.255 30.565 31.823 -0.005 0.000 0.654 28 V HN 0.551 nan 8.190 nan 0.000 0.451 29 A N -0.219 122.598 122.820 -0.005 0.000 1.883 29 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 29 A C 2.223 179.790 177.584 -0.028 0.000 1.186 29 A CA 1.978 54.013 52.037 -0.004 0.000 0.624 29 A CB -0.574 18.436 19.000 0.018 0.000 0.822 29 A HN 0.499 nan 8.150 nan 0.000 0.444 30 L N -0.870 120.336 121.223 -0.029 0.000 2.017 30 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 30 L C 2.743 179.563 176.870 -0.083 0.000 1.073 30 L CA 1.461 56.276 54.840 -0.042 0.000 0.745 30 L CB -0.693 41.349 42.059 -0.028 0.000 0.894 30 L HN 0.498 nan 8.230 nan 0.000 0.432 31 C N -0.902 118.341 119.300 -0.096 0.000 2.435 31 C HA -0.134 4.326 4.460 -0.000 0.000 0.279 31 C C 2.918 177.764 174.990 -0.240 0.000 1.321 31 C CA 1.212 60.142 59.018 -0.147 0.000 1.752 31 C CB -0.909 26.753 27.740 -0.130 0.000 1.959 31 C HN 0.531 nan 8.230 nan 0.000 0.500 32 T N 1.179 115.602 114.554 -0.218 0.000 2.777 32 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 32 T C 1.850 176.391 174.700 -0.265 0.000 1.040 32 T CA 0.966 62.874 62.100 -0.319 0.000 1.141 32 T CB -0.294 68.489 68.868 -0.143 0.000 0.868 32 T HN 0.377 nan 8.240 nan 0.000 0.444 33 L N 2.092 123.240 121.223 -0.125 0.000 1.994 33 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 33 L C 2.336 179.116 176.870 -0.151 0.000 1.071 33 L CA 1.841 56.638 54.840 -0.072 0.000 0.745 33 L CB -1.209 40.824 42.059 -0.044 0.000 0.892 33 L HN 0.376 nan 8.230 nan 0.000 0.431 34 N N -0.658 117.919 118.700 -0.205 0.000 2.060 34 N HA -0.224 4.516 4.740 -0.000 0.000 0.195 34 N C 1.674 176.906 175.510 -0.463 0.000 1.028 34 N CA 2.178 55.028 53.050 -0.334 0.000 0.861 34 N CB 0.143 38.490 38.487 -0.234 0.000 1.029 34 N HN 0.351 nan 8.380 nan 0.000 0.428 35 S N -0.239 115.217 115.700 -0.406 0.000 2.356 35 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 35 S C 0.629 175.152 174.600 -0.127 0.000 1.032 35 S CA 1.030 58.970 58.200 -0.435 0.000 1.005 35 S CB -0.409 62.239 63.200 -0.919 0.000 0.867 35 S HN 0.495 nan 8.310 nan 0.000 0.449 36 W N 1.624 122.867 121.300 -0.093 0.000 2.237 36 W HA 0.563 5.223 4.660 -0.000 0.000 0.420 36 W C 0.777 177.258 176.519 -0.065 0.000 0.635 36 W CA -0.542 56.769 57.345 -0.058 0.000 2.255 36 W CB 0.044 29.481 29.460 -0.040 0.000 1.432 36 W HN 0.265 nan 8.180 nan 0.000 0.643 37 L N -1.285 120.018 121.223 0.134 0.000 1.967 37 L HA 0.051 4.391 4.340 -0.000 0.000 0.222 37 L C 1.024 177.956 176.870 0.102 0.000 1.189 37 L CA 0.168 55.034 54.840 0.044 0.000 1.303 37 L CB 0.029 42.041 42.059 -0.078 0.000 2.607 37 L HN -0.061 nan 8.230 nan 0.000 0.524 38 H N 1.383 120.504 119.070 0.085 0.000 2.708 38 H HA 0.428 4.984 4.556 -0.000 0.000 0.309 38 H C 1.015 176.419 175.328 0.126 0.000 1.084 38 H CA 0.380 56.475 56.048 0.078 0.000 1.165 38 H CB -0.794 28.995 29.762 0.047 0.000 1.388 38 H HN 0.432 nan 8.280 nan 0.000 0.553 39 S N -0.386 115.464 115.700 0.250 0.000 2.298 39 S HA 0.486 4.956 4.470 -0.000 0.000 0.245 39 S C 0.781 175.464 174.600 0.138 0.000 1.230 39 S CA -0.212 58.137 58.200 0.249 0.000 1.009 39 S CB 0.140 63.516 63.200 0.294 0.000 1.019 39 S HN 0.555 nan 8.310 nan 0.000 0.459 40 G N 1.051 109.877 108.800 0.043 0.000 3.396 40 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.682 40 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.682 40 G C -0.713 174.222 174.900 0.059 0.000 0.924 40 G CA -0.599 44.475 45.100 -0.042 0.000 0.770 40 G HN 0.885 nan 8.290 nan 0.000 0.484 41 H N 2.040 121.127 119.070 0.028 0.000 3.070 41 H HA 0.183 4.739 4.556 -0.000 0.000 0.313 41 H C 1.507 176.850 175.328 0.024 0.000 0.997 41 H CA 0.495 56.557 56.048 0.023 0.000 1.438 41 H CB 0.470 30.235 29.762 0.005 0.000 1.455 41 H HN 0.587 nan 8.280 nan 0.000 0.575 42 R N 1.650 122.240 120.500 0.151 0.000 2.500 42 R HA 0.109 4.449 4.340 -0.000 0.000 0.277 42 R C 0.559 176.897 176.300 0.063 0.000 1.026 42 R CA -0.804 55.350 56.100 0.089 0.000 1.058 42 R CB 1.258 31.602 30.300 0.075 0.000 1.078 42 R HN 0.587 nan 8.270 nan 0.000 0.509 43 E N 3.799 124.025 120.200 0.044 0.000 2.328 43 E HA -0.060 4.290 4.350 -0.000 0.000 0.265 43 E C -0.277 176.333 176.600 0.017 0.000 1.057 43 E CA 0.021 56.434 56.400 0.023 0.000 0.916 43 E CB 0.439 30.151 29.700 0.021 0.000 0.993 43 E HN 0.403 nan 8.360 nan 0.000 0.446 44 R N 5.068 125.559 120.500 -0.015 0.000 2.623 44 R HA 0.178 4.518 4.340 -0.000 0.000 0.271 44 R C -2.064 174.258 176.300 0.037 0.000 1.043 44 R CA -0.930 55.165 56.100 -0.008 0.000 1.083 44 R CB -0.035 30.193 30.300 -0.120 0.000 0.974 44 R HN 0.159 nan 8.270 nan 0.000 0.436 45 P HA 0.154 nan 4.420 nan 0.000 0.276 45 P C -0.770 176.662 177.300 0.219 0.000 1.244 45 P CA -0.552 62.634 63.100 0.143 0.000 0.801 45 P CB 0.934 32.721 31.700 0.146 0.000 1.006 46 A N 2.275 125.197 122.820 0.170 0.000 2.561 46 A HA 0.080 4.400 4.320 -0.000 0.000 0.234 46 A C -0.054 177.690 177.584 0.266 0.000 1.055 46 A CA -0.119 52.035 52.037 0.195 0.000 0.756 46 A CB -0.792 18.274 19.000 0.111 0.000 0.986 46 A HN 0.594 nan 8.150 nan 0.000 0.505 47 F N 2.461 122.515 119.950 0.174 0.000 2.427 47 F HA 0.601 5.128 4.527 -0.000 0.000 0.352 47 F C -0.175 175.598 175.800 -0.046 0.000 1.100 47 F CA -0.235 57.796 58.000 0.051 0.000 1.191 47 F CB 0.402 39.403 39.000 0.001 0.000 1.128 47 F HN 0.408 nan 8.300 nan 0.000 0.533 48 I N 8.052 128.004 120.570 -1.029 0.000 2.512 48 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 48 I C -2.137 173.115 176.117 -1.443 0.000 1.069 48 I CA -1.972 58.705 61.300 -1.039 0.000 1.056 48 I CB 2.423 39.890 38.000 -0.889 0.000 1.229 48 I HN 0.440 nan 8.210 nan 0.000 0.429 49 P HA 0.070 nan 4.420 nan 0.000 0.225 49 P C -0.740 176.214 177.300 -0.577 0.000 1.768 49 P CA -0.188 62.447 63.100 -0.775 0.000 0.943 49 P CB -0.564 30.941 31.700 -0.324 0.000 1.936 50 Y N 0.845 120.901 120.300 -0.408 0.000 2.712 50 Y HA -0.078 4.472 4.550 -0.000 0.000 0.333 50 Y C 2.235 177.968 175.900 -0.278 0.000 1.225 50 Y CA 0.530 58.500 58.100 -0.217 0.000 1.499 50 Y CB 0.085 38.419 38.460 -0.210 0.000 1.288 50 Y HN 0.330 nan 8.280 nan 0.000 0.575 51 H N 2.120 121.324 119.070 0.224 0.000 2.551 51 H HA -0.062 4.494 4.556 -0.000 0.000 0.266 51 H C 1.549 176.968 175.328 0.150 0.000 0.977 51 H CA 1.150 57.277 56.048 0.131 0.000 1.163 51 H CB 0.230 30.062 29.762 0.117 0.000 1.381 51 H HN 0.775 nan 8.280 nan 0.000 0.581 52 H N -0.834 118.312 119.070 0.126 0.000 2.539 52 H HA 0.208 4.764 4.556 -0.000 0.000 0.269 52 H C 0.432 175.787 175.328 0.046 0.000 0.980 52 H CA -0.038 56.049 56.048 0.065 0.000 1.152 52 H CB 0.020 29.796 29.762 0.023 0.000 1.407 52 H HN 0.136 nan 8.280 nan 0.000 0.564 53 L N 0.144 121.212 121.223 -0.257 0.000 2.301 53 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 53 L C 0.289 177.124 176.870 -0.058 0.000 1.016 53 L CA -1.580 53.145 54.840 -0.192 0.000 0.821 53 L CB 1.336 43.232 42.059 -0.271 0.000 1.346 53 L HN -0.111 nan 8.230 nan 0.000 0.429 54 R N 0.754 121.255 120.500 0.002 0.000 3.264 54 R HA -0.131 4.209 4.340 -0.000 0.000 0.251 54 R C -0.709 175.606 176.300 0.024 0.000 0.971 54 R CA 0.325 56.450 56.100 0.041 0.000 0.658 54 R CB -1.900 28.428 30.300 0.048 0.000 1.095 54 R HN 0.306 nan 8.270 nan 0.000 0.443 55 I N 1.186 121.774 120.570 0.029 0.000 2.588 55 I HA 0.077 4.247 4.170 -0.000 0.000 0.283 55 I C 0.769 176.854 176.117 -0.053 0.000 1.119 55 I CA 0.336 61.639 61.300 0.004 0.000 1.419 55 I CB 0.751 38.763 38.000 0.020 0.000 1.394 55 I HN 0.171 nan 8.210 nan 0.000 0.562 56 R N 4.628 125.075 120.500 -0.087 0.000 2.545 56 R HA 0.216 4.556 4.340 -0.000 0.000 0.289 56 R C 0.604 176.817 176.300 -0.145 0.000 1.327 56 R CA -0.210 55.783 56.100 -0.179 0.000 1.040 56 R CB 1.133 31.334 30.300 -0.164 0.000 1.176 56 R HN 0.718 nan 8.270 nan 0.000 0.518 57 T N -2.017 112.443 114.554 -0.157 0.000 3.022 57 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 57 T C 0.607 175.224 174.700 -0.139 0.000 1.060 57 T CA 0.219 62.252 62.100 -0.113 0.000 1.013 57 T CB 0.844 69.667 68.868 -0.075 0.000 0.982 57 T HN 0.319 nan 8.240 nan 0.000 0.508 58 K N 1.303 121.573 120.400 -0.218 0.000 2.546 58 K HA 0.572 4.892 4.320 -0.000 0.000 0.264 58 K C -3.237 173.158 176.600 -0.342 0.000 0.937 58 K CA -1.820 54.338 56.287 -0.214 0.000 0.833 58 K CB 1.813 34.213 32.500 -0.167 0.000 1.378 58 K HN -0.139 nan 8.250 nan 0.000 0.432 59 P HA 0.145 nan 4.420 nan 0.000 0.272 59 P C -0.837 176.208 177.300 -0.424 0.000 1.223 59 P CA -0.082 62.812 63.100 -0.345 0.000 0.784 59 P CB 0.257 31.841 31.700 -0.193 0.000 0.923 60 F N -0.207 119.486 119.950 -0.427 0.000 2.545 60 F HA 0.008 4.535 4.527 -0.000 0.000 0.348 60 F C 1.726 177.090 175.800 -0.726 0.000 1.163 60 F CA 0.332 57.845 58.000 -0.812 0.000 1.331 60 F CB 0.034 38.139 39.000 -1.493 0.000 1.138 60 F HN 0.218 nan 8.300 nan 0.000 0.602 61 S N 1.472 116.922 115.700 -0.417 0.000 2.840 61 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 61 S C -1.032 173.658 174.600 0.150 0.000 0.968 61 S CA -0.247 57.932 58.200 -0.035 0.000 1.026 61 S CB -0.945 62.370 63.200 0.192 0.000 0.788 61 S HN 0.561 nan 8.310 nan 0.000 0.487 62 W N -2.300 119.078 121.300 0.130 0.000 3.066 62 W HA 0.677 5.337 4.660 -0.000 0.000 0.330 62 W C 0.349 176.882 176.519 0.023 0.000 1.253 62 W CA -0.560 56.813 57.345 0.047 0.000 1.187 62 W CB -0.137 29.324 29.460 0.001 0.000 1.434 62 W HN 0.175 nan 8.180 nan 0.000 0.572 63 G N 1.843 110.767 108.800 0.207 0.000 2.574 63 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.286 63 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.286 63 G C 0.367 175.272 174.900 0.009 0.000 1.212 63 G CA 1.371 46.519 45.100 0.080 0.000 0.979 63 G HN 1.396 nan 8.290 nan 0.000 0.557 64 D N 0.993 121.394 120.400 0.001 0.000 2.328 64 D HA 0.395 5.035 4.640 -0.000 0.000 0.221 64 D C 1.752 178.057 176.300 0.009 0.000 1.072 64 D CA 1.185 55.193 54.000 0.014 0.000 0.850 64 D CB -0.220 40.602 40.800 0.038 0.000 0.922 64 D HN 2.199 nan 8.370 nan 0.000 0.516 65 G N 0.791 109.569 108.800 -0.036 0.000 2.217 65 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 65 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 65 G C 0.873 175.777 174.900 0.008 0.000 0.990 65 G CA 0.276 45.323 45.100 -0.088 0.000 0.627 65 G HN 0.511 nan 8.290 nan 0.000 0.522 66 N N -0.277 118.501 118.700 0.131 0.000 2.143 66 N HA 0.229 4.969 4.740 -0.000 0.000 0.222 66 N C -0.045 175.493 175.510 0.047 0.000 1.264 66 N CA -0.005 53.103 53.050 0.097 0.000 0.897 66 N CB 0.434 38.906 38.487 -0.025 0.000 1.092 66 N HN 0.510 nan 8.380 nan 0.000 0.516 67 H N -0.521 118.595 119.070 0.078 0.000 2.466 67 H HA 0.320 4.876 4.556 -0.000 0.000 0.338 67 H C 0.287 175.615 175.328 -0.000 0.000 1.091 67 H CA -0.597 55.434 56.048 -0.029 0.000 1.207 67 H CB 1.329 31.002 29.762 -0.149 0.000 1.466 67 H HN 0.056 nan 8.280 nan 0.000 0.493 68 T N -0.724 113.866 114.554 0.061 0.000 2.748 68 T HA -0.034 4.316 4.350 -0.000 0.000 0.304 68 T C 1.273 176.034 174.700 0.102 0.000 1.041 68 T CA -0.396 61.629 62.100 -0.126 0.000 1.033 68 T CB 0.479 69.359 68.868 0.020 0.000 0.995 68 T HN 0.516 nan 8.240 nan 0.000 0.536 69 F N 0.021 119.810 119.950 -0.268 0.000 2.186 69 F HA 0.218 4.745 4.527 -0.000 0.000 0.299 69 F C 1.189 176.521 175.800 -0.780 0.000 1.090 69 F CA 0.868 58.361 58.000 -0.845 0.000 1.307 69 F CB -0.001 38.203 39.000 -1.328 0.000 1.019 69 F HN 0.560 nan 8.300 nan 0.000 0.489 70 F N -0.983 119.021 119.950 0.090 0.000 2.928 70 F HA 0.160 4.687 4.527 -0.000 0.000 0.337 70 F C 0.057 175.891 175.800 0.055 0.000 1.259 70 F CA -0.850 57.177 58.000 0.045 0.000 1.267 70 F CB -0.650 38.395 39.000 0.075 0.000 0.986 70 F HN -0.187 nan 8.300 nan 0.000 0.507 71 H N 1.800 120.947 119.070 0.128 0.000 3.125 71 H HA -0.021 4.535 4.556 -0.000 0.000 0.310 71 H C -0.044 175.360 175.328 0.127 0.000 0.980 71 H CA 0.493 56.621 56.048 0.133 0.000 1.422 71 H CB 0.373 30.240 29.762 0.175 0.000 1.432 71 H HN 0.179 nan 8.280 nan 0.000 0.577 72 N N 6.311 124.731 118.700 -0.467 0.000 2.518 72 N HA 0.194 4.934 4.740 -0.000 0.000 0.254 72 N C -2.184 173.052 175.510 -0.457 0.000 0.979 72 N CA -2.454 50.407 53.050 -0.315 0.000 0.930 72 N CB 1.555 39.959 38.487 -0.138 0.000 1.152 72 N HN 0.410 nan 8.380 nan 0.000 0.505 73 P HA -0.090 nan 4.420 nan 0.000 0.219 73 P C 1.303 178.617 177.300 0.023 0.000 1.146 73 P CA 0.841 63.921 63.100 -0.034 0.000 0.808 73 P CB 0.435 32.210 31.700 0.125 0.000 0.779 74 R N -0.023 120.452 120.500 -0.043 0.000 2.092 74 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 74 R C 1.504 177.792 176.300 -0.021 0.000 1.119 74 R CA 1.912 57.974 56.100 -0.063 0.000 0.970 74 R CB -0.291 29.932 30.300 -0.127 0.000 0.864 74 R HN 0.206 nan 8.270 nan 0.000 0.440 75 V N -3.360 116.577 119.914 0.038 0.000 3.451 75 V HA 0.301 4.421 4.120 -0.000 0.000 0.288 75 V C -0.380 175.857 176.094 0.238 0.000 1.502 75 V CA -0.466 61.928 62.300 0.157 0.000 1.026 75 V CB 0.388 32.243 31.823 0.054 0.000 0.840 75 V HN -0.015 nan 8.190 nan 0.000 0.437 76 N N 3.626 122.397 118.700 0.118 0.000 2.558 76 N HA 0.463 5.203 4.740 -0.000 0.000 0.242 76 N C -2.954 172.578 175.510 0.037 0.000 0.979 76 N CA -1.262 51.822 53.050 0.056 0.000 0.931 76 N CB 1.681 40.156 38.487 -0.020 0.000 1.122 76 N HN 0.345 nan 8.380 nan 0.000 0.508 77 P HA 0.174 nan 4.420 nan 0.000 0.274 77 P C 0.323 177.491 177.300 -0.220 0.000 1.231 77 P CA -0.318 62.470 63.100 -0.520 0.000 0.790 77 P CB 1.375 32.510 31.700 -0.942 0.000 0.951 78 L N 3.258 124.322 121.223 -0.264 0.000 2.475 78 L HA 0.139 4.479 4.340 -0.000 0.000 0.250 78 L C -0.967 175.804 176.870 -0.164 0.000 1.224 78 L CA -1.744 52.969 54.840 -0.213 0.000 0.821 78 L CB -0.528 41.373 42.059 -0.264 0.000 1.141 78 L HN 0.223 nan 8.230 nan 0.000 0.494 79 P HA -0.165 nan 4.420 nan 0.000 0.217 79 P C 1.137 178.469 177.300 0.054 0.000 1.151 79 P CA 1.474 64.592 63.100 0.030 0.000 0.849 79 P CB -0.022 31.670 31.700 -0.013 0.000 0.787 80 T N -5.133 109.355 114.554 -0.111 0.000 3.144 80 T HA 0.498 4.848 4.350 -0.000 0.000 0.249 80 T C 0.856 175.304 174.700 -0.421 0.000 1.089 80 T CA 0.111 62.136 62.100 -0.125 0.000 0.989 80 T CB -0.363 68.446 68.868 -0.098 0.000 0.992 80 T HN 0.308 nan 8.240 nan 0.000 0.540 81 G N 0.435 108.623 108.800 -1.020 0.000 2.384 81 G HA2 0.034 3.994 3.960 -0.000 0.000 0.668 81 G HA3 0.034 3.994 3.960 -0.000 0.000 0.668 81 G C -1.167 173.197 174.900 -0.893 0.000 1.280 81 G CA -1.172 42.871 45.100 -1.762 0.000 0.992 81 G HN 0.256 nan 8.290 nan 0.000 0.512 82 Y N 1.429 121.410 120.300 -0.531 0.000 2.480 82 Y HA 0.379 4.929 4.550 -0.000 0.000 0.338 82 Y C 1.583 177.402 175.900 -0.134 0.000 1.220 82 Y CA 0.592 58.562 58.100 -0.216 0.000 1.430 82 Y CB 0.518 38.910 38.460 -0.114 0.000 1.311 82 Y HN 0.533 nan 8.280 nan 0.000 0.575 83 E N 2.370 122.656 120.200 0.143 0.000 2.366 83 E HA 0.080 4.430 4.350 -0.000 0.000 0.266 83 E C -0.176 176.474 176.600 0.084 0.000 1.051 83 E CA -0.906 55.553 56.400 0.099 0.000 0.884 83 E CB 0.667 30.463 29.700 0.161 0.000 1.006 83 E HN 0.375 nan 8.360 nan 0.000 0.417 84 K N 0.000 120.431 120.400 0.052 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.308 56.287 0.035 0.000 0.838 84 K CB 0.000 32.515 32.500 0.025 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543