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 3ccq_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.555 174.700 -0.241 0.000 1.109 1 T CA 0.000 61.976 62.100 -0.207 0.000 1.349 1 T CB 0.000 68.822 68.868 -0.076 0.000 0.612 2 V N 1.963 121.822 119.914 -0.091 0.000 2.380 2 V HA 0.126 4.246 4.120 0.000 0.000 0.251 2 V C 1.325 177.423 176.094 0.006 0.000 1.063 2 V CA 1.802 64.097 62.300 -0.009 0.000 1.055 2 V CB -0.589 31.235 31.823 0.001 0.000 0.657 2 V HN 0.543 nan 8.190 nan 0.000 0.455 3 L N 0.015 121.186 121.223 -0.086 0.000 2.298 3 L HA 0.542 4.882 4.340 0.000 0.000 0.284 3 L C -0.482 176.308 176.870 -0.133 0.000 1.013 3 L CA -0.375 54.446 54.840 -0.032 0.000 0.824 3 L CB 0.871 42.917 42.059 -0.020 0.000 1.221 3 L HN 0.247 nan 8.230 nan 0.000 0.418 4 H N 2.323 121.393 119.070 -0.000 0.000 2.525 4 H HA 0.400 4.956 4.556 -0.000 0.000 0.340 4 H C 1.125 176.453 175.328 -0.000 0.000 1.168 4 H CA -0.505 55.543 56.048 -0.000 0.000 1.247 4 H CB 1.469 31.231 29.762 -0.000 0.000 1.568 4 H HN 0.395 nan 8.280 nan 0.000 0.536 5 V N 0.791 120.777 119.914 0.120 0.000 2.287 5 V HA -0.304 3.816 4.120 0.000 0.000 0.248 5 V C 2.449 178.579 176.094 0.060 0.000 1.053 5 V CA 2.274 64.612 62.300 0.064 0.000 1.027 5 V CB -0.497 31.355 31.823 0.048 0.000 0.646 5 V HN 0.803 nan 8.190 nan 0.000 0.447 6 Q N -0.049 119.791 119.800 0.067 0.000 2.096 6 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 6 Q C 2.210 178.231 176.000 0.035 0.000 0.982 6 Q CA 2.214 58.039 55.803 0.037 0.000 0.850 6 Q CB -0.139 28.611 28.738 0.019 0.000 0.901 6 Q HN 0.751 nan 8.270 nan 0.000 0.422 7 E N 0.016 120.249 120.200 0.055 0.000 2.204 7 E HA -0.161 4.189 4.350 0.000 0.000 0.195 7 E C 1.969 178.591 176.600 0.036 0.000 0.990 7 E CA 1.102 57.530 56.400 0.045 0.000 0.821 7 E CB -0.030 29.714 29.700 0.073 0.000 0.750 7 E HN 0.498 nan 8.360 nan 0.000 0.477 8 I N 0.536 121.129 120.570 0.038 0.000 2.406 8 I HA -0.155 4.015 4.170 0.000 0.000 0.249 8 I C 2.395 178.523 176.117 0.018 0.000 1.122 8 I CA 0.622 61.937 61.300 0.025 0.000 1.431 8 I CB -0.155 37.858 38.000 0.022 0.000 1.087 8 I HN -0.011 nan 8.210 nan 0.000 0.424 9 R N 0.766 121.277 120.500 0.019 0.000 2.148 9 R HA -0.125 4.215 4.340 0.000 0.000 0.227 9 R C 1.547 177.853 176.300 0.011 0.000 1.103 9 R CA 1.118 57.226 56.100 0.014 0.000 0.983 9 R CB -0.288 30.020 30.300 0.014 0.000 0.874 9 R HN 0.373 nan 8.270 nan 0.000 0.451 10 D N 0.570 120.977 120.400 0.012 0.000 2.149 10 D HA -0.046 4.594 4.640 0.000 0.000 0.201 10 D C 0.992 177.296 176.300 0.008 0.000 0.972 10 D CA 0.759 54.764 54.000 0.008 0.000 0.835 10 D CB 0.015 40.819 40.800 0.007 0.000 0.966 10 D HN 0.110 nan 8.370 nan 0.000 0.476 11 M N 0.396 120.002 119.600 0.010 0.000 2.247 11 M HA -0.036 4.444 4.480 0.000 0.000 0.318 11 M C 0.895 177.199 176.300 0.006 0.000 1.054 11 M CA 0.689 55.994 55.300 0.008 0.000 1.117 11 M CB 0.450 33.056 32.600 0.010 0.000 1.515 11 M HN -0.185 nan 8.290 nan 0.000 0.442 12 T N 1.424 115.982 114.554 0.005 0.000 2.899 12 T HA 0.204 4.554 4.350 0.000 0.000 0.284 12 T C -1.702 173.001 174.700 0.004 0.000 1.004 12 T CA -1.771 60.331 62.100 0.004 0.000 1.043 12 T CB 1.147 70.017 68.868 0.003 0.000 1.013 12 T HN 0.407 nan 8.240 nan 0.000 0.518 13 P HA -0.144 nan 4.420 nan 0.000 0.216 13 P C 1.068 178.370 177.300 0.003 0.000 1.154 13 P CA 1.412 64.514 63.100 0.003 0.000 0.865 13 P CB 0.046 31.748 31.700 0.003 0.000 0.789 14 A N -0.494 122.328 122.820 0.003 0.000 2.015 14 A HA -0.195 4.125 4.320 0.000 0.000 0.219 14 A C 2.021 179.606 177.584 0.003 0.000 1.163 14 A CA 1.425 53.463 52.037 0.003 0.000 0.646 14 A CB -0.964 18.037 19.000 0.002 0.000 0.806 14 A HN 0.231 nan 8.150 nan 0.000 0.448 15 E N -0.513 119.689 120.200 0.004 0.000 2.216 15 E HA -0.093 4.257 4.350 0.000 0.000 0.192 15 E C 2.186 178.789 176.600 0.005 0.000 0.988 15 E CA 0.518 56.921 56.400 0.004 0.000 0.834 15 E CB -0.074 29.630 29.700 0.005 0.000 0.772 15 E HN 0.548 nan 8.360 nan 0.000 0.479 16 R N 0.803 121.306 120.500 0.005 0.000 2.075 16 R HA -0.038 4.302 4.340 0.000 0.000 0.226 16 R C 2.128 178.430 176.300 0.003 0.000 1.114 16 R CA 0.688 56.791 56.100 0.005 0.000 0.972 16 R CB -0.038 30.265 30.300 0.005 0.000 0.869 16 R HN 0.089 nan 8.270 nan 0.000 0.437 17 E N 0.829 121.031 120.200 0.003 0.000 2.153 17 E HA -0.157 4.193 4.350 0.000 0.000 0.194 17 E C 1.903 178.504 176.600 0.002 0.000 0.988 17 E CA 1.250 57.651 56.400 0.002 0.000 0.811 17 E CB -0.013 29.688 29.700 0.002 0.000 0.746 17 E HN 0.315 nan 8.360 nan 0.000 0.466 18 A N 1.159 123.981 122.820 0.002 0.000 1.854 18 A HA -0.182 4.138 4.320 0.000 0.000 0.214 18 A C 2.112 179.697 177.584 0.003 0.000 1.192 18 A CA 1.638 53.677 52.037 0.002 0.000 0.611 18 A CB -0.420 18.582 19.000 0.003 0.000 0.832 18 A HN 0.123 nan 8.150 nan 0.000 0.442 19 E N -0.513 119.689 120.200 0.003 0.000 2.204 19 E HA -0.142 4.208 4.350 0.000 0.000 0.195 19 E C 1.673 178.274 176.600 0.002 0.000 0.990 19 E CA 0.801 57.203 56.400 0.003 0.000 0.821 19 E CB -0.299 29.404 29.700 0.005 0.000 0.750 19 E HN 0.397 nan 8.360 nan 0.000 0.477 20 L N 0.834 122.058 121.223 0.001 0.000 1.988 20 L HA -0.133 4.207 4.340 0.000 0.000 0.207 20 L C 1.671 178.541 176.870 -0.000 0.000 1.071 20 L CA 2.066 56.906 54.840 0.000 0.000 0.744 20 L CB -0.655 41.404 42.059 0.000 0.000 0.893 20 L HN 0.143 nan 8.230 nan 0.000 0.433 21 D N -0.725 119.675 120.400 0.000 0.000 2.178 21 D HA -0.194 4.446 4.640 0.000 0.000 0.201 21 D C 1.523 177.823 176.300 0.000 0.000 0.980 21 D CA 1.474 55.474 54.000 0.000 0.000 0.842 21 D CB 0.134 40.935 40.800 0.000 0.000 0.948 21 D HN 0.447 nan 8.370 nan 0.000 0.472 22 D N 0.344 120.744 120.400 0.000 0.000 2.097 22 D HA -0.056 4.584 4.640 0.000 0.000 0.197 22 D C 2.324 178.623 176.300 -0.000 0.000 0.984 22 D CA 0.473 54.473 54.000 0.001 0.000 0.826 22 D CB -0.147 40.654 40.800 0.001 0.000 0.973 22 D HN 0.139 nan 8.370 nan 0.000 0.460 23 L N 0.422 121.644 121.223 -0.001 0.000 2.017 23 L HA -0.148 4.192 4.340 0.000 0.000 0.208 23 L C 2.332 179.200 176.870 -0.003 0.000 1.073 23 L CA 1.122 55.961 54.840 -0.002 0.000 0.745 23 L CB -0.350 41.706 42.059 -0.003 0.000 0.894 23 L HN 0.010 nan 8.230 nan 0.000 0.432 24 K N -0.532 119.867 120.400 -0.002 0.000 2.113 24 K HA -0.168 4.152 4.320 0.000 0.000 0.208 24 K C 2.023 178.622 176.600 -0.002 0.000 1.047 24 K CA 1.881 58.167 56.287 -0.002 0.000 0.928 24 K CB -0.189 32.309 32.500 -0.002 0.000 0.716 24 K HN 0.324 nan 8.250 nan 0.000 0.446 25 T N 0.556 115.110 114.554 -0.001 0.000 2.904 25 T HA -0.116 4.234 4.350 0.000 0.000 0.267 25 T C 1.653 176.352 174.700 -0.001 0.000 1.059 25 T CA 0.936 63.035 62.100 -0.001 0.000 1.137 25 T CB 0.014 68.881 68.868 -0.001 0.000 0.879 25 T HN 0.344 nan 8.240 nan 0.000 0.467 26 E N 0.426 120.625 120.200 -0.002 0.000 2.106 26 E HA -0.102 4.248 4.350 0.000 0.000 0.192 26 E C 2.091 178.690 176.600 -0.003 0.000 0.984 26 E CA 0.620 57.019 56.400 -0.002 0.000 0.806 26 E CB -0.079 29.620 29.700 -0.002 0.000 0.750 26 E HN 0.245 nan 8.360 nan 0.000 0.458 27 L N 0.808 122.029 121.223 -0.003 0.000 2.056 27 L HA -0.122 4.218 4.340 0.000 0.000 0.207 27 L C 2.226 179.094 176.870 -0.003 0.000 1.078 27 L CA 1.320 56.158 54.840 -0.004 0.000 0.749 27 L CB -0.615 41.441 42.059 -0.004 0.000 0.901 27 L HN 0.217 nan 8.230 nan 0.000 0.433 28 L N -0.106 121.115 121.223 -0.002 0.000 2.056 28 L HA -0.166 4.174 4.340 0.000 0.000 0.207 28 L C 2.145 179.014 176.870 -0.002 0.000 1.078 28 L CA 1.606 56.445 54.840 -0.002 0.000 0.749 28 L CB -0.797 41.261 42.059 -0.002 0.000 0.901 28 L HN 0.362 nan 8.230 nan 0.000 0.433 29 N N -0.424 118.275 118.700 -0.002 0.000 2.396 29 N HA -0.042 4.698 4.740 0.000 0.000 0.180 29 N C 1.687 177.196 175.510 -0.002 0.000 1.028 29 N CA 1.115 54.164 53.050 -0.001 0.000 0.893 29 N CB -0.126 38.360 38.487 -0.001 0.000 0.967 29 N HN 0.493 nan 8.380 nan 0.000 0.440 30 A N 1.074 123.893 122.820 -0.002 0.000 1.935 30 A HA 0.036 4.356 4.320 0.000 0.000 0.214 30 A C 2.209 179.792 177.584 -0.002 0.000 1.178 30 A CA 0.580 52.616 52.037 -0.002 0.000 0.640 30 A CB -0.149 18.849 19.000 -0.003 0.000 0.825 30 A HN 0.129 nan 8.150 nan 0.000 0.447 31 R N -0.326 120.172 120.500 -0.002 0.000 2.148 31 R HA 0.004 4.344 4.340 0.000 0.000 0.227 31 R C 2.354 178.653 176.300 -0.002 0.000 1.103 31 R CA 0.972 57.071 56.100 -0.002 0.000 0.983 31 R CB -0.324 29.975 30.300 -0.002 0.000 0.874 31 R HN 0.507 nan 8.270 nan 0.000 0.451 32 A N 0.609 123.428 122.820 -0.002 0.000 1.873 32 A HA -0.088 4.232 4.320 0.000 0.000 0.215 32 A C 2.278 179.861 177.584 -0.001 0.000 1.186 32 A CA 1.141 53.177 52.037 -0.001 0.000 0.616 32 A CB -0.482 18.518 19.000 -0.001 0.000 0.823 32 A HN 0.098 nan 8.150 nan 0.000 0.442 33 V N 0.182 120.095 119.914 -0.001 0.000 2.490 33 V HA -0.299 3.821 4.120 0.000 0.000 0.250 33 V C 2.686 178.779 176.094 -0.001 0.000 1.061 33 V CA 2.308 64.607 62.300 -0.001 0.000 1.064 33 V CB -0.739 31.083 31.823 -0.001 0.000 0.670 33 V HN 0.783 nan 8.190 nan 0.000 0.461 34 Q N -0.274 119.525 119.800 -0.002 0.000 2.172 34 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 34 Q C 2.216 178.215 176.000 -0.002 0.000 0.964 34 Q CA 1.390 57.192 55.803 -0.002 0.000 0.855 34 Q CB -0.196 28.541 28.738 -0.002 0.000 0.918 34 Q HN 0.629 nan 8.270 nan 0.000 0.444 35 A N 0.533 123.352 122.820 -0.001 0.000 1.969 35 A HA -0.005 4.315 4.320 0.000 0.000 0.218 35 A C 2.046 179.629 177.584 -0.001 0.000 1.169 35 A CA 1.378 53.414 52.037 -0.001 0.000 0.635 35 A CB -0.561 18.439 19.000 -0.001 0.000 0.810 35 A HN 0.472 nan 8.150 nan 0.000 0.445 36 A N -1.532 121.287 122.820 -0.001 0.000 2.278 36 A HA 0.422 4.742 4.320 0.000 0.000 0.212 36 A C 1.731 179.314 177.584 -0.001 0.000 1.213 36 A CA 1.058 53.094 52.037 -0.001 0.000 0.840 36 A CB -1.110 17.889 19.000 -0.001 0.000 0.866 36 A HN 1.814 nan 8.150 nan 0.000 0.489 37 G N -1.086 107.713 108.800 -0.001 0.000 2.168 37 G HA2 -0.125 3.835 3.960 0.000 0.000 0.257 37 G HA3 -0.125 3.835 3.960 0.000 0.000 0.257 37 G C 0.733 175.633 174.900 -0.001 0.000 0.997 37 G CA 0.342 45.442 45.100 -0.001 0.000 0.708 37 G HN 1.494 nan 8.290 nan 0.000 0.520 38 G N -0.328 108.471 108.800 -0.001 0.000 2.298 38 G HA2 0.563 4.523 3.960 0.000 0.000 0.263 38 G HA3 0.563 4.523 3.960 0.000 0.000 0.263 38 G C 1.145 176.045 174.900 -0.001 0.000 1.229 38 G CA 0.641 45.740 45.100 -0.001 0.000 0.976 38 G HN 1.373 nan 8.290 nan 0.000 0.459 39 A N 5.024 127.843 122.820 -0.001 0.000 2.066 39 A HA 0.100 4.420 4.320 0.000 0.000 0.218 39 A C 0.391 177.975 177.584 -0.001 0.000 1.157 39 A CA 0.704 52.740 52.037 -0.001 0.000 0.670 39 A CB -0.488 18.512 19.000 -0.001 0.000 0.804 39 A HN 0.580 nan 8.150 nan 0.000 0.453 40 P HA 0.001 nan 4.420 nan 0.000 0.279 40 P C -0.097 177.203 177.300 -0.001 0.000 1.451 40 P CA 0.177 63.277 63.100 -0.001 0.000 0.783 40 P CB -0.440 31.259 31.700 -0.001 0.000 1.490 41 E N 0.873 121.072 120.200 -0.001 0.000 3.136 41 E HA 0.197 4.547 4.350 0.000 0.000 0.271 41 E C 0.406 177.005 176.600 -0.002 0.000 1.454 41 E CA -0.235 56.164 56.400 -0.002 0.000 1.194 41 E CB 0.183 29.882 29.700 -0.002 0.000 1.175 41 E HN 0.018 nan 8.360 nan 0.000 0.726 42 N N -0.010 118.689 118.700 -0.003 0.000 3.029 42 N HA 0.097 4.837 4.740 0.000 0.000 0.198 42 N C -2.477 173.031 175.510 -0.004 0.000 1.444 42 N CA -0.495 52.553 53.050 -0.003 0.000 0.784 42 N CB 1.081 39.566 38.487 -0.003 0.000 1.539 42 N HN 0.119 nan 8.380 nan 0.000 0.582 43 P HA -0.155 nan 4.420 nan 0.000 0.220 43 P C 1.306 178.602 177.300 -0.006 0.000 1.144 43 P CA 1.339 64.437 63.100 -0.005 0.000 0.808 43 P CB 0.306 32.004 31.700 -0.004 0.000 0.763 44 G N -1.178 107.618 108.800 -0.007 0.000 2.459 44 G HA2 -0.148 3.812 3.960 0.000 0.000 0.213 44 G HA3 -0.148 3.812 3.960 0.000 0.000 0.213 44 G C 1.670 176.564 174.900 -0.011 0.000 1.155 44 G CA 0.148 45.242 45.100 -0.009 0.000 0.811 44 G HN 0.212 nan 8.290 nan 0.000 0.534 45 R N -0.083 120.411 120.500 -0.009 0.000 2.093 45 R HA 0.216 4.556 4.340 0.000 0.000 0.224 45 R C 2.295 178.589 176.300 -0.010 0.000 1.101 45 R CA 0.590 56.684 56.100 -0.011 0.000 0.979 45 R CB -0.261 30.034 30.300 -0.008 0.000 0.877 45 R HN 0.377 nan 8.270 nan 0.000 0.441 46 I N 0.953 121.518 120.570 -0.008 0.000 2.756 46 I HA -0.225 3.945 4.170 0.000 0.000 0.262 46 I C 2.073 178.185 176.117 -0.009 0.000 1.225 46 I CA 1.226 62.522 61.300 -0.008 0.000 1.472 46 I CB 0.021 38.017 38.000 -0.006 0.000 1.094 46 I HN 0.150 nan 8.210 nan 0.000 0.454 47 K N 0.338 120.732 120.400 -0.010 0.000 2.166 47 K HA -0.100 4.220 4.320 0.000 0.000 0.201 47 K C 1.810 178.401 176.600 -0.015 0.000 1.052 47 K CA 0.685 56.965 56.287 -0.011 0.000 0.969 47 K CB 0.082 32.575 32.500 -0.011 0.000 0.761 47 K HN 0.187 nan 8.250 nan 0.000 0.459 48 E N 1.259 121.448 120.200 -0.018 0.000 2.150 48 E HA -0.148 4.202 4.350 0.000 0.000 0.193 48 E C 2.067 178.654 176.600 -0.023 0.000 0.985 48 E CA 0.725 57.111 56.400 -0.025 0.000 0.814 48 E CB -0.094 29.588 29.700 -0.030 0.000 0.752 48 E HN 0.364 nan 8.360 nan 0.000 0.466 49 L N 0.383 121.596 121.223 -0.017 0.000 2.083 49 L HA -0.180 4.160 4.340 0.000 0.000 0.209 49 L C 2.638 179.500 176.870 -0.013 0.000 1.083 49 L CA 1.200 56.031 54.840 -0.014 0.000 0.752 49 L CB -0.256 41.797 42.059 -0.010 0.000 0.899 49 L HN 0.053 nan 8.230 nan 0.000 0.433 50 R N -0.145 120.348 120.500 -0.012 0.000 2.066 50 R HA -0.141 4.199 4.340 0.000 0.000 0.232 50 R C 2.339 178.632 176.300 -0.012 0.000 1.131 50 R CA 1.170 57.264 56.100 -0.011 0.000 0.955 50 R CB -0.199 30.096 30.300 -0.009 0.000 0.851 50 R HN 0.326 nan 8.270 nan 0.000 0.432 51 K N 0.421 120.811 120.400 -0.016 0.000 2.025 51 K HA -0.070 4.250 4.320 0.000 0.000 0.207 51 K C 2.227 178.815 176.600 -0.020 0.000 1.049 51 K CA 1.280 57.555 56.287 -0.019 0.000 0.933 51 K CB -0.176 32.309 32.500 -0.025 0.000 0.714 51 K HN 0.128 nan 8.250 nan 0.000 0.438 52 A N 1.818 124.624 122.820 -0.024 0.000 1.883 52 A HA -0.187 4.133 4.320 0.000 0.000 0.217 52 A C 2.130 179.706 177.584 -0.013 0.000 1.186 52 A CA 1.454 53.477 52.037 -0.022 0.000 0.624 52 A CB -0.697 18.290 19.000 -0.023 0.000 0.822 52 A HN 0.199 nan 8.150 nan 0.000 0.444 53 I N -0.404 120.160 120.570 -0.011 0.000 2.286 53 I HA -0.302 3.868 4.170 0.000 0.000 0.248 53 I C 2.962 179.075 176.117 -0.006 0.000 1.115 53 I CA 1.048 62.344 61.300 -0.007 0.000 1.392 53 I CB -0.392 37.605 38.000 -0.006 0.000 1.065 53 I HN 0.396 nan 8.210 nan 0.000 0.418 54 A N 0.946 123.761 122.820 -0.008 0.000 1.877 54 A HA -0.194 4.126 4.320 0.000 0.000 0.216 54 A C 2.403 179.983 177.584 -0.005 0.000 1.186 54 A CA 1.374 53.407 52.037 -0.006 0.000 0.620 54 A CB -0.531 18.465 19.000 -0.008 0.000 0.822 54 A HN 0.299 nan 8.150 nan 0.000 0.443 55 R N -0.464 120.032 120.500 -0.008 0.000 2.080 55 R HA -0.093 4.247 4.340 0.000 0.000 0.236 55 R C 2.068 178.367 176.300 -0.001 0.000 1.137 55 R CA 1.726 57.823 56.100 -0.005 0.000 0.943 55 R CB -0.602 29.692 30.300 -0.009 0.000 0.846 55 R HN 0.567 nan 8.270 nan 0.000 0.431 56 I N 1.107 121.676 120.570 -0.002 0.000 2.163 56 I HA -0.331 3.839 4.170 0.000 0.000 0.243 56 I C 2.296 178.414 176.117 0.001 0.000 1.085 56 I CA 1.576 62.876 61.300 0.001 0.000 1.347 56 I CB -0.308 37.693 38.000 0.000 0.000 1.044 56 I HN 0.189 nan 8.210 nan 0.000 0.408 57 K N 0.164 120.564 120.400 -0.001 0.000 2.057 57 K HA -0.141 4.179 4.320 0.000 0.000 0.207 57 K C 2.102 178.703 176.600 0.000 0.000 1.049 57 K CA 1.920 58.207 56.287 -0.000 0.000 0.931 57 K CB -0.319 32.181 32.500 -0.001 0.000 0.714 57 K HN 0.315 nan 8.250 nan 0.000 0.440 58 T N 1.803 116.357 114.554 0.000 0.000 2.788 58 T HA -0.096 4.254 4.350 0.000 0.000 0.268 58 T C 1.801 176.502 174.700 0.002 0.000 1.044 58 T CA 0.950 63.051 62.100 0.001 0.000 1.139 58 T CB -0.052 68.817 68.868 0.000 0.000 0.867 58 T HN 0.064 nan 8.240 nan 0.000 0.454 59 I N 1.491 122.063 120.570 0.003 0.000 2.286 59 I HA -0.095 4.075 4.170 0.000 0.000 0.245 59 I C 2.545 178.664 176.117 0.004 0.000 1.104 59 I CA 1.208 62.510 61.300 0.005 0.000 1.397 59 I CB -1.366 36.638 38.000 0.007 0.000 1.072 59 I HN 0.365 nan 8.210 nan 0.000 0.417 60 Q N 0.698 120.500 119.800 0.003 0.000 2.077 60 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 60 Q C 2.321 178.323 176.000 0.002 0.000 0.989 60 Q CA 1.881 57.686 55.803 0.003 0.000 0.853 60 Q CB -0.528 28.211 28.738 0.002 0.000 0.907 60 Q HN 0.624 nan 8.270 nan 0.000 0.418 61 G N 1.135 109.936 108.800 0.002 0.000 2.480 61 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 61 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 61 G C 1.068 175.969 174.900 0.002 0.000 1.200 61 G CA 1.017 46.117 45.100 0.002 0.000 0.782 61 G HN 0.359 nan 8.290 nan 0.000 0.554 62 E N 0.462 120.664 120.200 0.002 0.000 2.097 62 E HA -0.142 4.208 4.350 0.000 0.000 0.196 62 E C 2.183 178.785 176.600 0.003 0.000 1.000 62 E CA 1.174 57.576 56.400 0.003 0.000 0.804 62 E CB -0.028 29.674 29.700 0.004 0.000 0.740 62 E HN 0.374 nan 8.360 nan 0.000 0.454 63 E N -0.478 119.724 120.200 0.003 0.000 2.502 63 E HA 0.023 4.373 4.350 0.000 0.000 0.194 63 E C 0.936 177.537 176.600 0.002 0.000 1.062 63 E CA 0.627 57.029 56.400 0.003 0.000 0.867 63 E CB 0.396 30.099 29.700 0.004 0.000 0.888 63 E HN 0.381 nan 8.360 nan 0.000 0.510 64 G N 2.231 111.032 108.800 0.002 0.000 2.246 64 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 64 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 64 G C -0.495 174.406 174.900 0.002 0.000 1.055 64 G CA 0.602 45.703 45.100 0.002 0.000 0.851 64 G HN 0.373 nan 8.290 nan 0.000 0.500 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000