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 1h0x_1_B DATA FIRST_RESID 9 DATA SEQUENCE SNVVLIGKKP VMNYVLAALT LLNQGVSEIV IKARGRAISK AVDTVEIVRN DATA SEQUENCE RFLPDKIEIK EIRVGSQVVT SQDGRQSRVS TIEIAIRKK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.609 174.600 0.016 0.000 1.055 9 S CA 0.000 58.209 58.200 0.014 0.000 1.107 9 S CB 0.000 63.210 63.200 0.017 0.000 0.593 10 N N 1.990 120.700 118.700 0.017 0.000 2.539 10 N HA -0.221 4.519 4.740 -0.000 0.000 0.239 10 N C -0.337 175.185 175.510 0.020 0.000 1.250 10 N CA 1.617 54.677 53.050 0.018 0.000 0.833 10 N CB -1.718 36.777 38.487 0.014 0.000 1.216 10 N HN 0.720 nan 8.380 nan 0.000 0.588 11 V N 1.020 120.947 119.914 0.021 0.000 2.435 11 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 11 V C 0.255 176.369 176.094 0.033 0.000 1.030 11 V CA -0.837 61.476 62.300 0.021 0.000 0.881 11 V CB 1.947 33.778 31.823 0.014 0.000 0.983 11 V HN 0.052 nan 8.190 nan 0.000 0.445 12 V N 6.211 126.146 119.914 0.036 0.000 2.326 12 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 12 V C -0.328 175.781 176.094 0.025 0.000 1.015 12 V CA -0.504 61.834 62.300 0.063 0.000 0.823 12 V CB 1.441 33.317 31.823 0.089 0.000 1.009 12 V HN 0.658 nan 8.190 nan 0.000 0.436 13 L N 6.997 128.238 121.223 0.029 0.000 2.278 13 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 13 L C -0.081 176.689 176.870 -0.167 0.000 1.072 13 L CA 0.151 54.968 54.840 -0.038 0.000 0.819 13 L CB 0.626 42.684 42.059 -0.002 0.000 1.176 13 L HN 0.375 nan 8.230 nan 0.000 0.435 14 I N 5.637 126.000 120.570 -0.345 0.000 2.452 14 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 14 I C 0.982 176.796 176.117 -0.504 0.000 1.079 14 I CA 0.238 61.072 61.300 -0.775 0.000 1.387 14 I CB -0.055 37.630 38.000 -0.523 0.000 1.404 14 I HN 0.738 nan 8.210 nan 0.000 0.522 15 G N 5.297 113.769 108.800 -0.548 0.000 3.122 15 G HA2 0.330 4.290 3.960 -0.000 0.000 0.180 15 G HA3 0.330 4.290 3.960 -0.000 0.000 0.180 15 G C 0.423 175.360 174.900 0.061 0.000 1.279 15 G CA -0.212 44.866 45.100 -0.038 0.000 0.987 15 G HN 0.439 nan 8.290 nan 0.000 0.589 16 K N -0.128 120.352 120.400 0.133 0.000 2.426 16 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 16 K C 0.938 177.636 176.600 0.162 0.000 1.028 16 K CA 0.189 56.544 56.287 0.114 0.000 1.047 16 K CB -0.243 32.298 32.500 0.067 0.000 0.821 16 K HN 0.321 nan 8.250 nan 0.000 0.513 17 K N 1.317 121.872 120.400 0.258 0.000 2.180 17 K HA 0.136 4.456 4.320 -0.000 0.000 0.251 17 K C -2.353 174.358 176.600 0.186 0.000 1.014 17 K CA -1.828 54.545 56.287 0.143 0.000 0.913 17 K CB -0.043 32.438 32.500 -0.032 0.000 1.008 17 K HN -0.099 nan 8.250 nan 0.000 0.490 18 P HA -0.122 nan 4.420 nan 0.000 0.267 18 P C 0.840 178.200 177.300 0.101 0.000 1.200 18 P CA -0.101 63.041 63.100 0.070 0.000 0.772 18 P CB 0.460 32.171 31.700 0.019 0.000 0.855 19 V N 1.383 121.385 119.914 0.147 0.000 2.222 19 V HA -0.357 3.763 4.120 -0.000 0.000 0.252 19 V C 2.176 178.351 176.094 0.136 0.000 1.060 19 V CA 2.241 64.659 62.300 0.197 0.000 1.027 19 V CB -1.646 30.252 31.823 0.124 0.000 0.644 19 V HN 0.464 nan 8.190 nan 0.000 0.448 20 M N 1.046 120.691 119.600 0.075 0.000 2.195 20 M HA -0.245 4.235 4.480 -0.000 0.000 0.254 20 M C 1.969 178.254 176.300 -0.025 0.000 1.083 20 M CA 1.705 57.038 55.300 0.055 0.000 1.069 20 M CB -1.500 31.124 32.600 0.039 0.000 1.364 20 M HN 0.544 nan 8.290 nan 0.000 0.403 21 N N -0.748 117.861 118.700 -0.151 0.000 2.025 21 N HA -0.205 4.535 4.740 -0.000 0.000 0.194 21 N C 1.779 177.080 175.510 -0.349 0.000 1.044 21 N CA 2.056 54.902 53.050 -0.340 0.000 0.851 21 N CB -0.319 37.791 38.487 -0.627 0.000 1.036 21 N HN 0.563 nan 8.380 nan 0.000 0.422 22 Y N 0.559 120.877 120.300 0.030 0.000 2.242 22 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 22 Y C 2.566 178.492 175.900 0.043 0.000 1.137 22 Y CA 0.450 58.568 58.100 0.030 0.000 1.181 22 Y CB -0.486 37.989 38.460 0.024 0.000 0.989 22 Y HN -0.138 nan 8.280 nan 0.000 0.527 23 V N 0.411 120.430 119.914 0.174 0.000 2.332 23 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 23 V C 2.330 178.497 176.094 0.121 0.000 1.055 23 V CA 1.729 64.129 62.300 0.166 0.000 1.038 23 V CB -0.697 31.254 31.823 0.214 0.000 0.651 23 V HN 0.440 nan 8.190 nan 0.000 0.450 24 L N -0.215 121.044 121.223 0.060 0.000 2.017 24 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 24 L C 2.638 179.517 176.870 0.016 0.000 1.073 24 L CA 1.857 56.705 54.840 0.012 0.000 0.745 24 L CB -0.575 41.466 42.059 -0.031 0.000 0.894 24 L HN 0.375 nan 8.230 nan 0.000 0.432 25 A N -0.326 122.505 122.820 0.018 0.000 1.908 25 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 25 A C 2.405 180.021 177.584 0.052 0.000 1.181 25 A CA 1.882 53.938 52.037 0.032 0.000 0.627 25 A CB -0.817 18.215 19.000 0.052 0.000 0.818 25 A HN 0.561 nan 8.150 nan 0.000 0.445 26 A N -0.282 122.585 122.820 0.078 0.000 1.858 26 A HA -0.034 4.285 4.320 -0.000 0.000 0.216 26 A C 2.165 179.785 177.584 0.061 0.000 1.190 26 A CA 1.487 53.569 52.037 0.075 0.000 0.617 26 A CB -0.699 18.357 19.000 0.093 0.000 0.827 26 A HN 0.466 nan 8.150 nan 0.000 0.443 27 L N -0.464 120.800 121.223 0.068 0.000 2.127 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 27 L C 2.779 179.664 176.870 0.025 0.000 1.089 27 L CA 1.655 56.527 54.840 0.054 0.000 0.757 27 L CB -0.936 41.151 42.059 0.047 0.000 0.899 27 L HN 0.392 nan 8.230 nan 0.000 0.434 28 T N 0.399 114.964 114.554 0.018 0.000 2.595 28 T HA -0.207 4.143 4.350 -0.000 0.000 0.264 28 T C 1.947 176.654 174.700 0.013 0.000 1.058 28 T CA 1.451 63.556 62.100 0.007 0.000 1.166 28 T CB -0.436 68.434 68.868 0.004 0.000 0.863 28 T HN 0.170 nan 8.240 nan 0.000 0.415 29 L N 0.532 121.767 121.223 0.020 0.000 2.010 29 L HA -0.187 4.153 4.340 -0.000 0.000 0.219 29 L C 2.627 179.508 176.870 0.019 0.000 1.077 29 L CA 1.444 56.296 54.840 0.020 0.000 0.773 29 L CB -0.825 41.249 42.059 0.025 0.000 0.892 29 L HN 0.258 nan 8.230 nan 0.000 0.436 30 L N -0.535 120.703 121.223 0.024 0.000 2.012 30 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 30 L C 2.321 179.202 176.870 0.017 0.000 1.073 30 L CA 1.845 56.699 54.840 0.024 0.000 0.748 30 L CB -0.583 41.496 42.059 0.034 0.000 0.891 30 L HN 0.374 nan 8.230 nan 0.000 0.431 31 N N -0.325 118.383 118.700 0.014 0.000 2.300 31 N HA -0.210 4.530 4.740 -0.000 0.000 0.179 31 N C 1.812 177.324 175.510 0.004 0.000 1.016 31 N CA 0.632 53.686 53.050 0.006 0.000 0.876 31 N CB 0.050 38.536 38.487 -0.002 0.000 0.979 31 N HN 0.229 nan 8.380 nan 0.000 0.432 32 Q N -1.172 118.631 119.800 0.005 0.000 2.515 32 Q HA 0.075 4.415 4.340 -0.000 0.000 0.212 32 Q C 0.575 176.578 176.000 0.005 0.000 0.970 32 Q CA 0.707 56.512 55.803 0.004 0.000 0.941 32 Q CB 0.016 28.756 28.738 0.005 0.000 0.998 32 Q HN 0.529 nan 8.270 nan 0.000 0.518 33 G N -0.550 108.254 108.800 0.007 0.000 2.424 33 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.207 33 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.207 33 G C 0.001 174.906 174.900 0.009 0.000 1.061 33 G CA -0.113 44.992 45.100 0.007 0.000 0.657 33 G HN 0.218 nan 8.290 nan 0.000 0.508 34 V N 3.079 122.999 119.914 0.011 0.000 2.681 34 V HA 0.252 4.371 4.120 -0.000 0.000 0.306 34 V C 1.981 178.083 176.094 0.013 0.000 1.077 34 V CA 1.562 63.869 62.300 0.012 0.000 1.224 34 V CB 1.149 32.981 31.823 0.014 0.000 0.879 34 V HN 1.067 nan 8.190 nan 0.000 0.494 35 S N 2.579 118.286 115.700 0.011 0.000 2.406 35 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 35 S C 0.588 175.195 174.600 0.013 0.000 1.030 35 S CA 0.499 58.706 58.200 0.011 0.000 0.958 35 S CB 0.091 63.297 63.200 0.009 0.000 0.811 35 S HN 0.867 nan 8.310 nan 0.000 0.489 36 E N 0.739 120.946 120.200 0.012 0.000 2.260 36 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 36 E C -0.898 175.710 176.600 0.014 0.000 0.887 36 E CA -0.947 55.460 56.400 0.012 0.000 0.777 36 E CB 1.490 31.196 29.700 0.010 0.000 1.205 36 E HN 0.571 nan 8.360 nan 0.000 0.414 37 I N 0.751 121.331 120.570 0.017 0.000 2.693 37 I HA 0.709 4.879 4.170 -0.000 0.000 0.303 37 I C -1.114 175.012 176.117 0.016 0.000 1.025 37 I CA -1.161 60.151 61.300 0.019 0.000 1.086 37 I CB 2.040 40.055 38.000 0.027 0.000 1.268 37 I HN 0.212 nan 8.210 nan 0.000 0.440 38 V N 5.545 125.468 119.914 0.015 0.000 2.444 38 V HA 0.414 4.534 4.120 -0.000 0.000 0.294 38 V C -0.254 175.844 176.094 0.007 0.000 1.022 38 V CA -0.357 61.948 62.300 0.009 0.000 0.850 38 V CB 1.411 33.237 31.823 0.005 0.000 0.992 38 V HN 0.495 nan 8.190 nan 0.000 0.426 39 I N 5.691 126.262 120.570 0.001 0.000 2.315 39 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 39 I C 0.286 176.387 176.117 -0.026 0.000 1.006 39 I CA 0.074 61.368 61.300 -0.009 0.000 1.265 39 I CB 1.035 39.031 38.000 -0.007 0.000 1.387 39 I HN 0.496 nan 8.210 nan 0.000 0.475 40 K N 4.871 125.247 120.400 -0.040 0.000 2.318 40 K HA 0.969 5.289 4.320 -0.000 0.000 0.249 40 K C -0.989 175.565 176.600 -0.076 0.000 0.942 40 K CA -0.943 55.317 56.287 -0.046 0.000 0.808 40 K CB 2.616 35.097 32.500 -0.031 0.000 1.189 40 K HN 0.661 nan 8.250 nan 0.000 0.428 41 A N 1.736 124.516 122.820 -0.067 0.000 2.610 41 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 41 A C -1.654 175.898 177.584 -0.054 0.000 1.086 41 A CA -0.965 51.023 52.037 -0.080 0.000 0.677 41 A CB 1.611 20.551 19.000 -0.099 0.000 1.278 41 A HN 0.842 nan 8.150 nan 0.000 0.414 42 R N 0.544 121.014 120.500 -0.051 0.000 2.725 42 R HA 0.723 5.063 4.340 -0.000 0.000 0.277 42 R C 0.493 176.773 176.300 -0.033 0.000 0.987 42 R CA 0.102 56.181 56.100 -0.035 0.000 0.901 42 R CB 1.181 31.465 30.300 -0.028 0.000 1.207 42 R HN 2.593 nan 8.270 nan 0.000 0.463 43 G N 2.725 111.510 108.800 -0.025 0.000 2.611 43 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.301 43 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.301 43 G C 0.557 175.443 174.900 -0.023 0.000 1.233 43 G CA 0.575 45.663 45.100 -0.021 0.000 0.993 43 G HN 0.741 nan 8.290 nan 0.000 0.553 44 R N 0.812 121.300 120.500 -0.020 0.000 2.200 44 R HA 0.176 4.515 4.340 -0.000 0.000 0.234 44 R C 3.072 179.356 176.300 -0.027 0.000 1.127 44 R CA 1.820 57.909 56.100 -0.019 0.000 0.989 44 R CB -0.472 29.820 30.300 -0.012 0.000 0.869 44 R HN 0.705 nan 8.270 nan 0.000 0.459 45 A N 1.138 123.934 122.820 -0.040 0.000 2.067 45 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 45 A C 2.021 179.566 177.584 -0.066 0.000 1.158 45 A CA 0.892 52.890 52.037 -0.065 0.000 0.661 45 A CB -0.470 18.472 19.000 -0.097 0.000 0.801 45 A HN 0.207 nan 8.150 nan 0.000 0.452 46 I N 0.169 120.709 120.570 -0.049 0.000 2.181 46 I HA -0.361 3.809 4.170 -0.000 0.000 0.247 46 I C 2.678 178.773 176.117 -0.037 0.000 1.081 46 I CA 1.720 62.994 61.300 -0.043 0.000 1.340 46 I CB -0.488 37.494 38.000 -0.031 0.000 1.036 46 I HN 0.288 nan 8.210 nan 0.000 0.417 47 S N 0.401 116.083 115.700 -0.030 0.000 2.353 47 S HA -0.281 4.189 4.470 -0.000 0.000 0.222 47 S C 1.989 176.575 174.600 -0.024 0.000 1.035 47 S CA 1.743 59.930 58.200 -0.022 0.000 1.025 47 S CB -0.374 62.817 63.200 -0.015 0.000 0.902 47 S HN 0.402 nan 8.310 nan 0.000 0.440 48 K N 1.390 121.773 120.400 -0.029 0.000 2.152 48 K HA -0.094 4.225 4.320 -0.000 0.000 0.206 48 K C 2.186 178.762 176.600 -0.041 0.000 1.048 48 K CA 1.123 57.395 56.287 -0.024 0.000 0.933 48 K CB -0.344 32.136 32.500 -0.034 0.000 0.721 48 K HN 0.314 nan 8.250 nan 0.000 0.447 49 A N 0.547 123.327 122.820 -0.067 0.000 1.877 49 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 49 A C 2.220 179.784 177.584 -0.033 0.000 1.186 49 A CA 1.698 53.695 52.037 -0.066 0.000 0.620 49 A CB -0.660 18.297 19.000 -0.071 0.000 0.822 49 A HN 0.169 nan 8.150 nan 0.000 0.443 50 V N 0.672 120.569 119.914 -0.028 0.000 2.407 50 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 50 V C 2.134 178.217 176.094 -0.019 0.000 1.055 50 V CA 2.213 64.500 62.300 -0.021 0.000 1.049 50 V CB -0.809 31.001 31.823 -0.021 0.000 0.662 50 V HN 0.500 nan 8.190 nan 0.000 0.455 51 D N -0.043 120.348 120.400 -0.015 0.000 2.117 51 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 51 D C 2.283 178.580 176.300 -0.005 0.000 0.987 51 D CA 1.896 55.889 54.000 -0.011 0.000 0.829 51 D CB -0.381 40.420 40.800 0.001 0.000 0.961 51 D HN 0.393 nan 8.370 nan 0.000 0.460 52 T N 0.770 115.334 114.554 0.017 0.000 2.708 52 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 52 T C 2.284 176.998 174.700 0.024 0.000 1.037 52 T CA 0.861 62.989 62.100 0.047 0.000 1.146 52 T CB -0.340 68.571 68.868 0.071 0.000 0.865 52 T HN -0.032 nan 8.240 nan 0.000 0.435 53 V N 1.612 121.529 119.914 0.006 0.000 2.261 53 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 53 V C 2.731 178.812 176.094 -0.022 0.000 1.047 53 V CA 1.571 63.871 62.300 0.000 0.000 1.015 53 V CB -0.537 31.283 31.823 -0.005 0.000 0.642 53 V HN 0.380 nan 8.190 nan 0.000 0.446 54 E N 0.047 120.224 120.200 -0.037 0.000 2.058 54 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 54 E C 2.137 178.665 176.600 -0.119 0.000 0.997 54 E CA 1.595 57.958 56.400 -0.063 0.000 0.801 54 E CB -0.381 29.284 29.700 -0.058 0.000 0.746 54 E HN 0.591 nan 8.360 nan 0.000 0.450 55 I N 0.463 120.948 120.570 -0.141 0.000 2.361 55 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 55 I C 2.373 178.281 176.117 -0.347 0.000 1.133 55 I CA 0.506 61.625 61.300 -0.303 0.000 1.413 55 I CB -0.152 37.718 38.000 -0.217 0.000 1.073 55 I HN -0.061 nan 8.210 nan 0.000 0.424 56 V N 1.811 121.673 119.914 -0.087 0.000 2.270 56 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 56 V C 2.573 178.683 176.094 0.027 0.000 1.043 56 V CA 2.262 64.592 62.300 0.050 0.000 1.014 56 V CB -0.732 31.140 31.823 0.081 0.000 0.645 56 V HN 0.506 nan 8.190 nan 0.000 0.447 57 R N 0.995 121.487 120.500 -0.015 0.000 2.056 57 R HA 0.002 4.342 4.340 -0.000 0.000 0.220 57 R C 0.805 177.084 176.300 -0.035 0.000 1.187 57 R CA 0.830 56.927 56.100 -0.005 0.000 0.932 57 R CB -0.912 29.384 30.300 -0.007 0.000 0.821 57 R HN 0.405 nan 8.270 nan 0.000 0.449 58 N N 2.571 121.230 118.700 -0.068 0.000 2.412 58 N HA -0.066 4.674 4.740 -0.000 0.000 0.254 58 N C -0.412 175.001 175.510 -0.161 0.000 1.232 58 N CA 0.585 53.586 53.050 -0.082 0.000 0.880 58 N CB 0.447 38.882 38.487 -0.087 0.000 1.076 58 N HN 0.358 nan 8.380 nan 0.000 0.458 59 R N 2.013 122.447 120.500 -0.111 0.000 1.324 59 R HA -0.237 4.103 4.340 -0.000 0.000 0.410 59 R C -0.454 175.789 176.300 -0.094 0.000 1.331 59 R CA 0.726 56.729 56.100 -0.163 0.000 1.209 59 R CB -1.196 28.848 30.300 -0.428 0.000 3.484 59 R HN 0.924 nan 8.270 nan 0.000 0.489 60 F N 0.172 120.125 119.950 0.006 0.000 2.470 60 F HA -0.348 4.179 4.527 -0.000 0.000 0.711 60 F C 0.809 176.612 175.800 0.005 0.000 0.488 60 F CA 0.748 58.752 58.000 0.006 0.000 0.996 60 F CB -0.882 38.123 39.000 0.007 0.000 1.805 60 F HN 0.434 nan 8.300 nan 0.000 0.270 61 L N 1.872 123.220 121.223 0.208 0.000 2.839 61 L HA 0.363 4.703 4.340 -0.000 0.000 0.259 61 L C -2.543 174.368 176.870 0.069 0.000 1.369 61 L CA -1.318 53.590 54.840 0.113 0.000 0.845 61 L CB 0.741 42.859 42.059 0.098 0.000 1.181 61 L HN -0.260 nan 8.230 nan 0.000 0.529 62 P HA -0.122 nan 4.420 nan 0.000 0.257 62 P C 0.185 177.501 177.300 0.027 0.000 1.144 62 P CA 0.827 63.950 63.100 0.038 0.000 0.761 62 P CB 0.221 31.945 31.700 0.040 0.000 0.734 63 D N 1.613 122.023 120.400 0.018 0.000 3.061 63 D HA -0.245 4.395 4.640 -0.000 0.000 0.220 63 D C 0.726 177.035 176.300 0.014 0.000 1.184 63 D CA 1.407 55.415 54.000 0.013 0.000 0.922 63 D CB -0.429 40.377 40.800 0.011 0.000 1.119 63 D HN 0.588 nan 8.370 nan 0.000 0.400 64 K N -0.314 120.098 120.400 0.020 0.000 2.356 64 K HA 0.201 4.521 4.320 -0.000 0.000 0.195 64 K C 1.150 177.761 176.600 0.019 0.000 1.037 64 K CA 0.393 56.692 56.287 0.020 0.000 1.014 64 K CB 1.006 33.521 32.500 0.025 0.000 0.815 64 K HN 0.215 nan 8.250 nan 0.000 0.507 65 I N 2.343 122.925 120.570 0.020 0.000 2.441 65 I HA 0.117 4.287 4.170 -0.000 0.000 0.295 65 I C -0.382 175.741 176.117 0.011 0.000 0.994 65 I CA -0.851 60.460 61.300 0.018 0.000 1.144 65 I CB 1.784 39.798 38.000 0.024 0.000 1.314 65 I HN 0.101 nan 8.210 nan 0.000 0.445 66 E N 6.302 126.507 120.200 0.009 0.000 2.288 66 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 66 E C -1.160 175.443 176.600 0.004 0.000 0.885 66 E CA -0.865 55.538 56.400 0.005 0.000 0.767 66 E CB 2.379 32.082 29.700 0.005 0.000 1.220 66 E HN 0.443 nan 8.360 nan 0.000 0.427 67 I N 3.271 123.842 120.570 0.001 0.000 2.363 67 I HA 0.051 4.220 4.170 -0.000 0.000 0.292 67 I C 1.334 177.451 176.117 0.000 0.000 1.075 67 I CA -0.111 61.189 61.300 0.000 0.000 1.333 67 I CB 0.684 38.682 38.000 -0.003 0.000 1.415 67 I HN 0.737 nan 8.210 nan 0.000 0.502 68 K N 5.833 126.234 120.400 0.002 0.000 2.186 68 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 68 K C 0.468 177.068 176.600 -0.000 0.000 1.052 68 K CA 0.919 57.207 56.287 0.001 0.000 0.965 68 K CB 0.522 33.024 32.500 0.003 0.000 0.746 68 K HN 0.691 nan 8.250 nan 0.000 0.457 69 E N -0.161 120.039 120.200 -0.001 0.000 2.388 69 E HA 0.265 4.615 4.350 -0.000 0.000 0.282 69 E C -1.751 174.847 176.600 -0.004 0.000 1.026 69 E CA -0.608 55.791 56.400 -0.002 0.000 0.820 69 E CB 1.341 31.040 29.700 -0.002 0.000 1.226 69 E HN 0.123 nan 8.360 nan 0.000 0.432 70 I N 3.490 124.057 120.570 -0.005 0.000 2.447 70 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 70 I C -0.387 175.725 176.117 -0.007 0.000 1.023 70 I CA -0.780 60.516 61.300 -0.007 0.000 1.083 70 I CB 1.576 39.571 38.000 -0.008 0.000 1.245 70 I HN 0.270 nan 8.210 nan 0.000 0.434 71 R N 4.910 125.405 120.500 -0.008 0.000 2.637 71 R HA 0.788 5.128 4.340 -0.000 0.000 0.291 71 R C -1.218 175.076 176.300 -0.010 0.000 0.963 71 R CA -0.916 55.179 56.100 -0.008 0.000 0.901 71 R CB 3.055 33.350 30.300 -0.007 0.000 1.160 71 R HN 0.302 nan 8.270 nan 0.000 0.457 72 V N 1.022 120.930 119.914 -0.009 0.000 2.823 72 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 72 V C 0.094 176.182 176.094 -0.009 0.000 1.072 72 V CA -0.317 61.976 62.300 -0.011 0.000 0.937 72 V CB 2.250 34.067 31.823 -0.010 0.000 1.013 72 V HN 1.023 nan 8.190 nan 0.000 0.430 73 G N 2.419 111.213 108.800 -0.010 0.000 2.554 73 G HA2 0.637 4.597 3.960 -0.000 0.000 0.306 73 G HA3 0.637 4.597 3.960 -0.000 0.000 0.306 73 G C -1.459 173.436 174.900 -0.009 0.000 1.320 73 G CA -0.356 44.738 45.100 -0.009 0.000 0.800 73 G HN 0.679 nan 8.290 nan 0.000 0.481 74 S N -0.645 115.050 115.700 -0.008 0.000 2.548 74 S HA 0.718 5.187 4.470 -0.000 0.000 0.286 74 S C -1.035 173.561 174.600 -0.007 0.000 1.098 74 S CA -0.543 57.652 58.200 -0.008 0.000 0.930 74 S CB 2.041 65.237 63.200 -0.007 0.000 1.070 74 S HN 0.794 nan 8.310 nan 0.000 0.480 75 Q N 1.542 121.338 119.800 -0.008 0.000 2.347 75 Q HA 0.607 4.947 4.340 -0.000 0.000 0.271 75 Q C -1.479 174.517 176.000 -0.006 0.000 1.064 75 Q CA -0.643 55.156 55.803 -0.007 0.000 0.800 75 Q CB 1.454 30.187 28.738 -0.008 0.000 1.304 75 Q HN 0.474 nan 8.270 nan 0.000 0.438 76 V N 3.105 123.016 119.914 -0.005 0.000 2.775 76 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 76 V C -0.347 175.745 176.094 -0.004 0.000 1.062 76 V CA -0.483 61.815 62.300 -0.004 0.000 1.063 76 V CB 1.475 33.296 31.823 -0.003 0.000 0.994 76 V HN 0.641 nan 8.190 nan 0.000 0.483 77 V N 3.547 123.459 119.914 -0.003 0.000 2.445 77 V HA 0.187 4.307 4.120 -0.000 0.000 0.283 77 V C 0.702 176.795 176.094 -0.002 0.000 1.014 77 V CA -0.170 62.128 62.300 -0.003 0.000 0.852 77 V CB 1.353 33.174 31.823 -0.003 0.000 1.021 77 V HN 1.025 nan 8.190 nan 0.000 0.435 78 T N 2.328 116.881 114.554 -0.002 0.000 2.770 78 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 78 T C 1.540 176.239 174.700 -0.001 0.000 1.039 78 T CA 1.477 63.577 62.100 -0.001 0.000 1.142 78 T CB -0.069 68.799 68.868 -0.001 0.000 0.868 78 T HN 1.183 nan 8.240 nan 0.000 0.435 79 S N 0.969 116.669 115.700 -0.001 0.000 3.927 79 S HA -0.311 4.158 4.470 -0.000 0.000 0.618 79 S C 0.202 174.802 174.600 0.000 0.000 2.201 79 S CA 0.701 58.901 58.200 -0.000 0.000 4.160 79 S CB -1.146 62.053 63.200 -0.000 0.000 0.266 79 S HN 0.621 nan 8.310 nan 0.000 0.760 80 Q N 3.000 122.800 119.800 0.000 0.000 2.318 80 Q HA 0.388 4.728 4.340 -0.000 0.000 0.222 80 Q C 0.812 176.812 176.000 0.000 0.000 1.003 80 Q CA 0.142 55.945 55.803 0.000 0.000 0.936 80 Q CB 0.072 28.811 28.738 0.001 0.000 1.204 80 Q HN 0.824 nan 8.270 nan 0.000 0.524 81 D N -0.850 119.550 120.400 0.000 0.000 2.978 81 D HA -0.294 4.346 4.640 -0.000 0.000 0.226 81 D C 0.648 176.948 176.300 -0.000 0.000 1.189 81 D CA 0.928 54.928 54.000 0.000 0.000 0.810 81 D CB -1.836 38.964 40.800 0.000 0.000 1.096 81 D HN 1.057 nan 8.370 nan 0.000 0.414 82 G N 0.928 109.727 108.800 -0.000 0.000 2.280 82 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.282 82 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.282 82 G C 0.935 175.835 174.900 -0.001 0.000 1.000 82 G CA 1.278 46.378 45.100 -0.000 0.000 0.751 82 G HN 0.691 nan 8.290 nan 0.000 0.515 83 R N -0.097 120.402 120.500 -0.001 0.000 2.127 83 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 83 R C 0.867 177.167 176.300 -0.001 0.000 1.134 83 R CA 1.583 57.682 56.100 -0.001 0.000 0.975 83 R CB -0.209 30.091 30.300 -0.001 0.000 0.865 83 R HN 0.696 nan 8.270 nan 0.000 0.447 84 Q N -0.846 118.953 119.800 -0.001 0.000 3.238 84 Q HA -0.155 4.184 4.340 -0.000 0.000 0.025 84 Q C -1.175 174.824 176.000 -0.002 0.000 1.711 84 Q CA 0.795 56.597 55.803 -0.002 0.000 0.239 84 Q CB -0.677 28.060 28.738 -0.002 0.000 0.585 84 Q HN 0.559 nan 8.270 nan 0.000 0.322 85 S N 0.976 116.675 115.700 -0.002 0.000 2.705 85 S HA 0.865 5.335 4.470 -0.000 0.000 0.280 85 S C -1.142 173.456 174.600 -0.004 0.000 1.174 85 S CA -1.279 56.920 58.200 -0.003 0.000 0.823 85 S CB 2.250 65.449 63.200 -0.003 0.000 1.162 85 S HN 0.564 nan 8.310 nan 0.000 0.487 86 R N 0.086 120.583 120.500 -0.004 0.000 2.670 86 R HA 0.804 5.144 4.340 -0.000 0.000 0.289 86 R C -1.444 174.853 176.300 -0.006 0.000 0.965 86 R CA -0.877 55.220 56.100 -0.005 0.000 0.899 86 R CB 2.079 32.376 30.300 -0.005 0.000 1.173 86 R HN 0.504 nan 8.270 nan 0.000 0.456 87 V N 1.152 121.062 119.914 -0.007 0.000 2.769 87 V HA 0.346 4.466 4.120 -0.000 0.000 0.312 87 V C 0.081 176.168 176.094 -0.010 0.000 1.061 87 V CA -0.881 61.413 62.300 -0.009 0.000 0.931 87 V CB 2.157 33.974 31.823 -0.010 0.000 1.010 87 V HN 0.762 nan 8.190 nan 0.000 0.433 88 S N 1.525 117.217 115.700 -0.012 0.000 2.601 88 S HA 0.544 5.014 4.470 -0.000 0.000 0.271 88 S C 0.017 174.608 174.600 -0.016 0.000 1.305 88 S CA -0.176 58.016 58.200 -0.013 0.000 1.022 88 S CB 1.209 64.401 63.200 -0.013 0.000 0.940 88 S HN 0.845 nan 8.310 nan 0.000 0.525 89 T N 1.992 116.536 114.554 -0.016 0.000 2.900 89 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 89 T C -1.090 173.598 174.700 -0.019 0.000 1.044 89 T CA -0.431 61.658 62.100 -0.019 0.000 0.995 89 T CB 0.824 69.683 68.868 -0.016 0.000 1.072 89 T HN 0.536 nan 8.240 nan 0.000 0.473 90 I N 1.800 122.356 120.570 -0.024 0.000 2.802 90 I HA 0.591 4.761 4.170 -0.000 0.000 0.298 90 I C -1.381 174.722 176.117 -0.024 0.000 1.176 90 I CA -0.604 60.682 61.300 -0.022 0.000 1.025 90 I CB 2.114 40.099 38.000 -0.025 0.000 1.243 90 I HN 0.564 nan 8.210 nan 0.000 0.424 91 E N 6.902 127.091 120.200 -0.019 0.000 2.278 91 E HA 0.523 4.873 4.350 -0.000 0.000 0.272 91 E C -1.729 174.863 176.600 -0.013 0.000 0.890 91 E CA -0.546 55.844 56.400 -0.016 0.000 0.770 91 E CB 2.149 31.841 29.700 -0.012 0.000 1.212 91 E HN 0.453 nan 8.360 nan 0.000 0.415 92 I N 2.743 123.306 120.570 -0.012 0.000 2.447 92 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 92 I C -0.393 175.723 176.117 -0.003 0.000 1.023 92 I CA -0.797 60.498 61.300 -0.008 0.000 1.083 92 I CB 1.868 39.862 38.000 -0.010 0.000 1.245 92 I HN 0.446 nan 8.210 nan 0.000 0.434 93 A N 8.362 131.182 122.820 -0.001 0.000 2.260 93 A HA 0.871 5.190 4.320 -0.000 0.000 0.314 93 A C -0.433 177.154 177.584 0.005 0.000 1.257 93 A CA -0.473 51.566 52.037 0.003 0.000 0.871 93 A CB 0.583 19.584 19.000 0.002 0.000 1.166 93 A HN 0.768 nan 8.150 nan 0.000 0.522 94 I N 0.365 120.940 120.570 0.008 0.000 2.785 94 I HA 0.940 5.110 4.170 -0.000 0.000 0.302 94 I C -0.416 175.709 176.117 0.013 0.000 1.069 94 I CA -1.189 60.117 61.300 0.010 0.000 1.045 94 I CB 2.369 40.377 38.000 0.013 0.000 1.236 94 I HN 0.873 nan 8.210 nan 0.000 0.429 95 R N 2.395 122.902 120.500 0.012 0.000 2.752 95 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 95 R C -1.658 174.651 176.300 0.014 0.000 1.026 95 R CA -1.225 54.883 56.100 0.013 0.000 0.901 95 R CB 1.484 31.790 30.300 0.010 0.000 1.243 95 R HN 0.574 nan 8.270 nan 0.000 0.463 96 K N 1.624 122.033 120.400 0.014 0.000 2.322 96 K HA 0.160 4.480 4.320 -0.000 0.000 0.283 96 K C -0.256 176.351 176.600 0.011 0.000 1.042 96 K CA -0.414 55.882 56.287 0.015 0.000 0.958 96 K CB 1.192 33.700 32.500 0.015 0.000 0.984 96 K HN 0.358 nan 8.250 nan 0.000 0.473 97 K N 0.000 120.407 120.400 0.011 0.000 2.780 97 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 97 K CA 0.000 56.292 56.287 0.009 0.000 0.838 97 K CB 0.000 32.505 32.500 0.008 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543