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 3kto_1_C DATA FIRST_RESID 12 DATA SEQUENCE PIIYLVDHQK DARAALSKLL SPLDVTIQCF ASAESFXRQQ ISDDAIGXII DATA SEQUENCE EAHLEDKKDS GIELLETLVK RGFHLPTIVX ASSSDIPTAV RAXRASAADF DATA SEQUENCE IEKPFIEHVL VHDVQQIING 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.257 177.300 -0.071 0.000 1.155 12 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 12 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 13 I N 1.966 122.466 120.570 -0.116 0.000 2.493 13 I HA 0.571 4.741 4.170 -0.000 0.000 0.298 13 I C -0.266 175.689 176.117 -0.270 0.000 0.998 13 I CA -0.848 60.338 61.300 -0.189 0.000 1.137 13 I CB 1.629 39.471 38.000 -0.264 0.000 1.310 13 I HN 0.187 nan 8.210 nan 0.000 0.445 14 I N 5.331 125.763 120.570 -0.230 0.000 2.468 14 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 14 I C -1.105 174.946 176.117 -0.111 0.000 1.039 14 I CA -0.688 60.498 61.300 -0.189 0.000 1.074 14 I CB 1.551 39.496 38.000 -0.091 0.000 1.228 14 I HN 0.371 nan 8.210 nan 0.000 0.436 15 Y N 6.139 126.474 120.300 0.057 0.000 2.377 15 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 15 Y C -0.022 175.881 175.900 0.005 0.000 1.108 15 Y CA -0.532 57.634 58.100 0.110 0.000 1.308 15 Y CB 0.710 39.208 38.460 0.063 0.000 1.216 15 Y HN 0.355 nan 8.280 nan 0.000 0.518 16 L N 4.719 126.098 121.223 0.260 0.000 2.319 16 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 16 L C -1.313 175.637 176.870 0.134 0.000 1.005 16 L CA -0.657 54.243 54.840 0.101 0.000 0.828 16 L CB 1.176 43.270 42.059 0.057 0.000 1.227 16 L HN 0.368 nan 8.230 nan 0.000 0.415 17 V N 4.859 124.773 119.914 -0.000 0.000 2.304 17 V HA 0.559 4.679 4.120 -0.000 0.000 0.278 17 V C -0.825 175.275 176.094 0.010 0.000 1.018 17 V CA -0.426 61.879 62.300 0.009 0.000 0.814 17 V CB 1.029 32.740 31.823 -0.185 0.000 1.021 17 V HN 0.756 nan 8.190 nan 0.000 0.440 18 D N 2.422 122.855 120.400 0.055 0.000 2.970 18 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 18 D C 0.741 177.079 176.300 0.064 0.000 1.276 18 D CA -0.397 53.626 54.000 0.038 0.000 0.910 18 D CB 1.702 42.478 40.800 -0.040 0.000 1.590 18 D HN 0.650 nan 8.370 nan 0.000 0.551 19 H N 1.745 120.826 119.070 0.018 0.000 2.555 19 H HA 0.103 4.659 4.556 -0.000 0.000 0.269 19 H C -0.431 174.910 175.328 0.022 0.000 0.988 19 H CA 0.155 56.219 56.048 0.027 0.000 1.178 19 H CB 0.367 30.146 29.762 0.029 0.000 1.373 19 H HN 0.208 nan 8.280 nan 0.000 0.588 20 Q N 2.299 121.881 119.800 -0.365 0.000 2.349 20 Q HA 0.100 4.440 4.340 -0.000 0.000 0.254 20 Q C 1.127 177.067 176.000 -0.101 0.000 0.980 20 Q CA -0.143 55.512 55.803 -0.246 0.000 0.924 20 Q CB 2.517 31.082 28.738 -0.288 0.000 1.209 20 Q HN 0.438 nan 8.270 nan 0.000 0.445 21 K N 3.200 123.570 120.400 -0.051 0.000 2.020 21 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 21 K C 0.498 177.083 176.600 -0.025 0.000 1.050 21 K CA 1.872 58.143 56.287 -0.026 0.000 0.929 21 K CB 0.302 32.794 32.500 -0.012 0.000 0.714 21 K HN 0.465 nan 8.250 nan 0.000 0.443 22 D N 0.324 120.709 120.400 -0.024 0.000 2.182 22 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 22 D C 1.797 178.091 176.300 -0.009 0.000 0.986 22 D CA 1.338 55.330 54.000 -0.014 0.000 0.847 22 D CB -0.197 40.596 40.800 -0.011 0.000 0.942 22 D HN 0.426 nan 8.370 nan 0.000 0.467 23 A N 1.283 124.088 122.820 -0.025 0.000 1.873 23 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 23 A C 2.212 179.786 177.584 -0.016 0.000 1.186 23 A CA 1.016 53.044 52.037 -0.015 0.000 0.616 23 A CB -0.376 18.593 19.000 -0.053 0.000 0.823 23 A HN 0.091 nan 8.150 nan 0.000 0.442 24 R N -0.433 120.050 120.500 -0.029 0.000 2.083 24 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 24 R C 2.516 178.810 176.300 -0.010 0.000 1.137 24 R CA 1.363 57.450 56.100 -0.021 0.000 0.951 24 R CB -0.578 29.712 30.300 -0.017 0.000 0.851 24 R HN 0.520 nan 8.270 nan 0.000 0.434 25 A N 1.369 124.185 122.820 -0.007 0.000 1.865 25 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 25 A C 2.428 180.019 177.584 0.012 0.000 1.191 25 A CA 1.878 53.914 52.037 -0.000 0.000 0.623 25 A CB -0.781 18.218 19.000 -0.002 0.000 0.826 25 A HN 0.423 nan 8.150 nan 0.000 0.444 26 A N -0.745 122.089 122.820 0.024 0.000 1.877 26 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 26 A C 2.046 179.670 177.584 0.067 0.000 1.186 26 A CA 1.805 53.872 52.037 0.050 0.000 0.620 26 A CB -0.623 18.421 19.000 0.073 0.000 0.822 26 A HN 0.406 nan 8.150 nan 0.000 0.443 27 L N -0.140 121.112 121.223 0.049 0.000 2.046 27 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 27 L C 2.826 179.700 176.870 0.006 0.000 1.077 27 L CA 2.074 56.923 54.840 0.015 0.000 0.747 27 L CB -0.878 41.140 42.059 -0.068 0.000 0.896 27 L HN 0.306 nan 8.230 nan 0.000 0.432 28 S N -0.811 114.890 115.700 0.002 0.000 2.353 28 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 28 S C 2.050 176.655 174.600 0.009 0.000 1.035 28 S CA 1.379 59.579 58.200 0.000 0.000 1.025 28 S CB -0.217 62.982 63.200 -0.002 0.000 0.902 28 S HN 0.340 nan 8.310 nan 0.000 0.440 29 K N 0.598 121.008 120.400 0.016 0.000 2.032 29 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 29 K C 2.186 178.802 176.600 0.027 0.000 1.048 29 K CA 1.424 57.722 56.287 0.018 0.000 0.927 29 K CB -0.390 32.123 32.500 0.020 0.000 0.712 29 K HN 0.274 nan 8.250 nan 0.000 0.441 30 L N 1.202 122.451 121.223 0.043 0.000 2.131 30 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 30 L C 1.571 178.466 176.870 0.042 0.000 1.092 30 L CA 1.609 56.484 54.840 0.058 0.000 0.759 30 L CB -0.110 42.014 42.059 0.109 0.000 0.903 30 L HN 0.165 nan 8.230 nan 0.000 0.435 31 L N -0.673 120.564 121.223 0.024 0.000 2.628 31 L HA 0.130 4.470 4.340 -0.000 0.000 0.229 31 L C 2.256 179.129 176.870 0.005 0.000 1.137 31 L CA 0.536 55.382 54.840 0.010 0.000 0.909 31 L CB -0.463 41.591 42.059 -0.008 0.000 1.137 31 L HN 0.362 nan 8.230 nan 0.000 0.470 32 S N 0.710 116.415 115.700 0.008 0.000 2.368 32 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 32 S C -0.041 174.561 174.600 0.004 0.000 1.030 32 S CA 0.786 58.988 58.200 0.004 0.000 0.999 32 S CB -1.728 61.475 63.200 0.005 0.000 0.844 32 S HN 0.318 nan 8.310 nan 0.000 0.459 33 P HA 0.119 nan 4.420 nan 0.000 0.228 33 P C 0.090 177.393 177.300 0.005 0.000 1.151 33 P CA 0.421 63.526 63.100 0.008 0.000 0.770 33 P CB -0.147 31.561 31.700 0.013 0.000 0.786 34 L N 0.785 122.009 121.223 0.003 0.000 2.418 34 L HA 0.190 4.530 4.340 -0.000 0.000 0.265 34 L C 0.379 177.244 176.870 -0.008 0.000 1.143 34 L CA -0.029 54.810 54.840 -0.003 0.000 0.809 34 L CB -0.273 41.782 42.059 -0.006 0.000 1.124 34 L HN -0.197 nan 8.230 nan 0.000 0.456 35 D N 1.520 121.913 120.400 -0.011 0.000 2.597 35 D HA 0.297 4.937 4.640 -0.000 0.000 0.228 35 D C -0.224 176.064 176.300 -0.020 0.000 1.120 35 D CA 0.585 54.577 54.000 -0.013 0.000 1.083 35 D CB 0.155 40.947 40.800 -0.013 0.000 1.116 35 D HN 0.183 nan 8.370 nan 0.000 0.487 36 V N 0.807 120.708 119.914 -0.021 0.000 3.106 36 V HA 0.357 4.477 4.120 -0.000 0.000 0.280 36 V C -1.106 174.971 176.094 -0.027 0.000 1.525 36 V CA -0.691 61.591 62.300 -0.030 0.000 0.999 36 V CB 2.377 34.178 31.823 -0.037 0.000 1.186 36 V HN 0.200 nan 8.190 nan 0.000 0.448 37 T N 6.284 120.817 114.554 -0.034 0.000 2.794 37 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 37 T C -0.758 173.925 174.700 -0.028 0.000 0.987 37 T CA -0.549 61.536 62.100 -0.025 0.000 0.993 37 T CB 0.531 69.386 68.868 -0.021 0.000 0.939 37 T HN 0.497 nan 8.240 nan 0.000 0.449 38 I N 5.075 125.638 120.570 -0.012 0.000 2.312 38 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 38 I C 0.342 176.478 176.117 0.033 0.000 1.008 38 I CA -0.468 60.835 61.300 0.004 0.000 1.226 38 I CB 1.110 39.110 38.000 0.001 0.000 1.371 38 I HN 0.720 nan 8.210 nan 0.000 0.468 39 Q N 5.221 125.081 119.800 0.099 0.000 2.368 39 Q HA 0.371 4.711 4.340 -0.000 0.000 0.256 39 Q C -1.099 175.014 176.000 0.188 0.000 0.980 39 Q CA -0.389 55.501 55.803 0.146 0.000 0.887 39 Q CB 1.273 30.207 28.738 0.326 0.000 1.221 39 Q HN 0.729 nan 8.270 nan 0.000 0.458 40 C N 4.060 123.337 119.300 -0.038 0.000 2.405 40 C HA 0.622 5.082 4.460 -0.000 0.000 0.365 40 C C -0.540 174.253 174.990 -0.328 0.000 1.233 40 C CA -0.525 58.474 59.018 -0.032 0.000 2.230 40 C CB -0.282 27.436 27.740 -0.035 0.000 2.443 40 C HN 0.749 nan 8.230 nan 0.000 0.556 41 F N 0.080 120.074 119.950 0.073 0.000 2.569 41 F HA 0.524 5.051 4.527 -0.000 0.000 0.312 41 F C 0.696 176.528 175.800 0.052 0.000 1.109 41 F CA -0.606 57.442 58.000 0.080 0.000 0.919 41 F CB 1.600 40.689 39.000 0.148 0.000 1.211 41 F HN 0.653 nan 8.300 nan 0.000 0.446 42 A N 1.491 124.424 122.820 0.189 0.000 2.218 42 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 42 A C 0.453 178.135 177.584 0.162 0.000 1.168 42 A CA 0.867 52.989 52.037 0.141 0.000 0.804 42 A CB -0.313 18.742 19.000 0.092 0.000 0.834 42 A HN 0.702 nan 8.150 nan 0.000 0.482 43 S N -3.902 111.904 115.700 0.177 0.000 2.611 43 S HA 0.622 5.092 4.470 -0.000 0.000 0.268 43 S C 0.693 175.364 174.600 0.119 0.000 1.156 43 S CA -0.002 58.273 58.200 0.125 0.000 0.817 43 S CB 0.889 64.144 63.200 0.091 0.000 1.122 43 S HN 0.912 nan 8.310 nan 0.000 0.466 44 A N 0.884 123.743 122.820 0.065 0.000 1.873 44 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 44 A C 1.859 179.487 177.584 0.072 0.000 1.186 44 A CA 1.618 53.688 52.037 0.056 0.000 0.616 44 A CB -1.189 17.824 19.000 0.021 0.000 0.823 44 A HN 0.894 nan 8.150 nan 0.000 0.442 45 E N -0.409 119.821 120.200 0.050 0.000 2.058 45 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 45 E C 2.273 178.896 176.600 0.039 0.000 0.997 45 E CA 1.306 57.724 56.400 0.030 0.000 0.801 45 E CB -0.275 29.440 29.700 0.025 0.000 0.746 45 E HN 0.587 nan 8.360 nan 0.000 0.450 46 S N 0.011 115.768 115.700 0.095 0.000 2.383 46 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 46 S C 0.742 175.440 174.600 0.164 0.000 1.030 46 S CA 0.585 58.880 58.200 0.159 0.000 1.002 46 S CB -0.230 63.115 63.200 0.241 0.000 0.829 46 S HN 0.185 nan 8.310 nan 0.000 0.467 50 Q N 1.415 120.947 119.800 -0.446 0.000 2.337 50 Q HA 0.278 4.618 4.340 -0.000 0.000 0.270 50 Q C -1.319 174.369 176.000 -0.519 0.000 1.043 50 Q CA -0.615 54.879 55.803 -0.516 0.000 0.794 50 Q CB 2.024 30.220 28.738 -0.904 0.000 1.281 50 Q HN 0.017 nan 8.270 nan 0.000 0.446 51 Q N 3.800 123.421 119.800 -0.299 0.000 2.337 51 Q HA 0.375 4.715 4.340 -0.000 0.000 0.255 51 Q C -0.792 175.074 176.000 -0.223 0.000 0.997 51 Q CA -0.014 55.665 55.803 -0.207 0.000 0.925 51 Q CB 0.372 29.068 28.738 -0.070 0.000 1.212 51 Q HN 0.761 nan 8.270 nan 0.000 0.436 52 I N 3.021 123.378 120.570 -0.355 0.000 2.742 52 I HA -0.087 4.083 4.170 -0.000 0.000 0.287 52 I C 0.731 176.896 176.117 0.079 0.000 1.186 52 I CA 0.263 61.453 61.300 -0.184 0.000 1.417 52 I CB 0.368 38.155 38.000 -0.355 0.000 1.377 52 I HN 0.616 nan 8.210 nan 0.000 0.556 53 S N 4.089 119.918 115.700 0.216 0.000 2.600 53 S HA 0.031 4.501 4.470 -0.000 0.000 0.265 53 S C 0.750 175.430 174.600 0.132 0.000 1.325 53 S CA -0.383 57.913 58.200 0.160 0.000 1.002 53 S CB 0.752 64.051 63.200 0.166 0.000 0.921 53 S HN 0.615 nan 8.310 nan 0.000 0.554 54 D N 0.552 121.008 120.400 0.094 0.000 2.323 54 D HA 0.074 4.714 4.640 -0.000 0.000 0.209 54 D C 0.680 177.009 176.300 0.048 0.000 0.973 54 D CA 0.455 54.502 54.000 0.079 0.000 0.874 54 D CB 0.098 40.937 40.800 0.064 0.000 0.930 54 D HN 0.498 nan 8.370 nan 0.000 0.521 55 D N 0.529 120.947 120.400 0.031 0.000 2.349 55 D HA 0.080 4.720 4.640 -0.000 0.000 0.215 55 D C 0.530 176.803 176.300 -0.044 0.000 1.016 55 D CA 0.159 54.157 54.000 -0.002 0.000 0.870 55 D CB 0.187 40.985 40.800 -0.004 0.000 0.917 55 D HN 0.113 nan 8.370 nan 0.000 0.524 56 A N 1.280 124.065 122.820 -0.058 0.000 2.409 56 A HA 0.323 4.643 4.320 -0.000 0.000 0.267 56 A C 1.227 178.769 177.584 -0.070 0.000 1.127 56 A CA -0.286 51.651 52.037 -0.166 0.000 0.795 56 A CB -0.067 18.794 19.000 -0.230 0.000 1.061 56 A HN 0.261 nan 8.150 nan 0.000 0.502 57 I N 0.119 120.635 120.570 -0.090 0.000 4.181 57 I HA 0.561 4.731 4.170 -0.000 0.000 0.331 57 I C 0.662 176.764 176.117 -0.024 0.000 1.312 57 I CA 0.217 61.497 61.300 -0.035 0.000 1.146 57 I CB 0.314 38.293 38.000 -0.035 0.000 1.074 57 I HN 0.613 nan 8.210 nan 0.000 0.402 61 I N 4.179 124.661 120.570 -0.147 0.000 2.498 61 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 61 I C -0.148 175.886 176.117 -0.138 0.000 1.032 61 I CA -0.772 60.440 61.300 -0.146 0.000 1.073 61 I CB 2.173 40.077 38.000 -0.159 0.000 1.251 61 I HN 0.498 nan 8.210 nan 0.000 0.426 62 E N 4.536 124.676 120.200 -0.100 0.000 2.324 62 E HA 0.269 4.618 4.350 -0.000 0.000 0.271 62 E C 0.658 177.193 176.600 -0.107 0.000 1.028 62 E CA 0.118 56.466 56.400 -0.088 0.000 0.890 62 E CB 1.645 31.359 29.700 0.024 0.000 1.004 62 E HN 0.681 nan 8.360 nan 0.000 0.431 63 A N 5.149 127.839 122.820 -0.217 0.000 1.969 63 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 63 A C 0.502 177.920 177.584 -0.277 0.000 1.169 63 A CA 1.104 52.964 52.037 -0.296 0.000 0.635 63 A CB -0.362 18.374 19.000 -0.439 0.000 0.810 63 A HN 0.707 nan 8.150 nan 0.000 0.445 64 H N -0.251 118.854 119.070 0.060 0.000 2.328 64 H HA 0.410 4.966 4.556 -0.000 0.000 0.230 64 H C -0.710 174.607 175.328 -0.018 0.000 1.481 64 H CA -0.745 55.322 56.048 0.032 0.000 1.306 64 H CB -0.537 29.256 29.762 0.051 0.000 1.531 64 H HN 0.244 nan 8.280 nan 0.000 0.533 65 L N 1.267 122.503 121.223 0.021 0.000 2.525 65 L HA -0.062 4.278 4.340 -0.000 0.000 0.278 65 L C 1.035 177.660 176.870 -0.408 0.000 1.218 65 L CA 0.502 55.257 54.840 -0.143 0.000 0.878 65 L CB 0.312 42.351 42.059 -0.034 0.000 1.127 65 L HN 0.544 nan 8.230 nan 0.000 0.492 66 E N 1.792 121.346 120.200 -1.077 0.000 2.539 66 E HA -0.312 4.038 4.350 -0.000 0.000 0.253 66 E C 0.006 176.424 176.600 -0.305 0.000 1.145 66 E CA 0.631 56.647 56.400 -0.639 0.000 0.738 66 E CB -0.831 28.715 29.700 -0.255 0.000 1.308 66 E HN 0.817 nan 8.360 nan 0.000 0.409 67 D N -1.185 119.064 120.400 -0.252 0.000 3.046 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.210 67 D C -0.454 175.816 176.300 -0.051 0.000 1.124 67 D CA 1.566 55.526 54.000 -0.066 0.000 0.986 67 D CB -0.528 40.251 40.800 -0.035 0.000 1.118 67 D HN 0.415 nan 8.370 nan 0.000 0.416 68 K N 1.240 121.610 120.400 -0.050 0.000 2.263 68 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 68 K C 0.495 177.116 176.600 0.036 0.000 1.089 68 K CA -0.445 55.830 56.287 -0.019 0.000 0.907 68 K CB 1.344 33.831 32.500 -0.023 0.000 1.148 68 K HN 0.033 nan 8.250 nan 0.000 0.470 69 K N 2.880 123.279 120.400 -0.001 0.000 2.530 69 K HA -0.176 4.144 4.320 -0.000 0.000 0.280 69 K C -0.356 176.358 176.600 0.189 0.000 1.004 69 K CA 0.749 57.053 56.287 0.029 0.000 1.071 69 K CB 0.206 32.649 32.500 -0.095 0.000 0.876 69 K HN 0.597 nan 8.250 nan 0.000 0.487 70 D N 1.207 121.879 120.400 0.453 0.000 3.006 70 D HA -0.236 4.404 4.640 -0.000 0.000 0.208 70 D C 1.066 177.428 176.300 0.104 0.000 1.116 70 D CA 1.688 55.819 54.000 0.219 0.000 0.998 70 D CB -1.290 39.591 40.800 0.134 0.000 1.124 70 D HN 0.682 nan 8.370 nan 0.000 0.413 71 S N -0.997 114.760 115.700 0.095 0.000 2.400 71 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 71 S C 2.225 176.832 174.600 0.011 0.000 1.025 71 S CA 1.571 59.793 58.200 0.037 0.000 0.993 71 S CB -0.655 62.556 63.200 0.019 0.000 0.808 71 S HN 0.464 nan 8.310 nan 0.000 0.478 72 G N 1.635 110.436 108.800 0.001 0.000 2.408 72 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 72 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 72 G C 1.394 176.273 174.900 -0.034 0.000 1.150 72 G CA 0.842 45.921 45.100 -0.036 0.000 0.776 72 G HN 0.585 nan 8.290 nan 0.000 0.542 73 I N 0.475 121.040 120.570 -0.008 0.000 2.353 73 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 73 I C 2.620 178.738 176.117 0.002 0.000 1.119 73 I CA 0.852 62.154 61.300 0.004 0.000 1.417 73 I CB -0.143 37.874 38.000 0.028 0.000 1.078 73 I HN 0.215 nan 8.210 nan 0.000 0.421 74 E N 0.570 120.775 120.200 0.008 0.000 2.204 74 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 74 E C 2.095 178.695 176.600 0.000 0.000 0.989 74 E CA 0.958 57.362 56.400 0.007 0.000 0.824 74 E CB -0.124 29.584 29.700 0.013 0.000 0.756 74 E HN 0.333 nan 8.360 nan 0.000 0.477 75 L N 1.185 122.402 121.223 -0.010 0.000 2.056 75 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 75 L C 2.180 179.037 176.870 -0.022 0.000 1.078 75 L CA 1.334 56.164 54.840 -0.016 0.000 0.749 75 L CB -0.516 41.516 42.059 -0.045 0.000 0.901 75 L HN 0.112 nan 8.230 nan 0.000 0.433 76 L N -0.095 121.106 121.223 -0.037 0.000 2.017 76 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 76 L C 2.357 179.215 176.870 -0.020 0.000 1.073 76 L CA 1.864 56.682 54.840 -0.037 0.000 0.745 76 L CB -0.850 41.188 42.059 -0.035 0.000 0.894 76 L HN 0.432 nan 8.230 nan 0.000 0.432 77 E N -1.043 119.151 120.200 -0.010 0.000 2.058 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 77 E C 1.965 178.564 176.600 -0.000 0.000 0.997 77 E CA 1.932 58.330 56.400 -0.005 0.000 0.801 77 E CB -0.306 29.396 29.700 0.002 0.000 0.746 77 E HN 0.533 nan 8.360 nan 0.000 0.450 78 T N 1.358 115.917 114.554 0.009 0.000 2.821 78 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 78 T C 1.916 176.642 174.700 0.044 0.000 1.046 78 T CA 0.684 62.798 62.100 0.023 0.000 1.139 78 T CB -0.139 68.745 68.868 0.027 0.000 0.871 78 T HN 0.075 nan 8.240 nan 0.000 0.454 79 L N 0.672 121.926 121.223 0.050 0.000 2.046 79 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 79 L C 2.624 179.523 176.870 0.048 0.000 1.077 79 L CA 0.925 55.832 54.840 0.112 0.000 0.747 79 L CB -0.615 41.495 42.059 0.084 0.000 0.896 79 L HN 0.160 nan 8.230 nan 0.000 0.432 80 V N -0.421 119.455 119.914 -0.062 0.000 2.295 80 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 80 V C 2.564 178.598 176.094 -0.099 0.000 1.049 80 V CA 1.544 63.721 62.300 -0.205 0.000 1.024 80 V CB -0.537 31.206 31.823 -0.134 0.000 0.648 80 V HN 0.374 nan 8.190 nan 0.000 0.447 81 K N 0.299 120.686 120.400 -0.022 0.000 2.152 81 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 81 K C 2.010 178.609 176.600 -0.001 0.000 1.048 81 K CA 1.188 57.477 56.287 0.004 0.000 0.933 81 K CB -0.358 32.149 32.500 0.011 0.000 0.721 81 K HN 0.442 nan 8.250 nan 0.000 0.447 82 R N -0.344 120.162 120.500 0.010 0.000 2.325 82 R HA 0.009 4.349 4.340 -0.000 0.000 0.214 82 R C 1.114 177.291 176.300 -0.205 0.000 0.961 82 R CA 0.511 56.599 56.100 -0.020 0.000 1.086 82 R CB 0.027 30.415 30.300 0.146 0.000 1.037 82 R HN 0.383 nan 8.270 nan 0.000 0.493 83 G N 0.552 109.283 108.800 -0.114 0.000 2.267 83 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 83 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 83 G C 0.057 174.935 174.900 -0.037 0.000 0.998 83 G CA -0.227 44.831 45.100 -0.070 0.000 0.620 83 G HN 0.242 nan 8.290 nan 0.000 0.529 84 F N 1.892 121.848 119.950 0.010 0.000 2.506 84 F HA 0.550 5.077 4.527 0.000 0.000 0.371 84 F C 0.853 176.566 175.800 -0.143 0.000 1.078 84 F CA -0.043 57.968 58.000 0.019 0.000 1.195 84 F CB 0.563 39.571 39.000 0.014 0.000 1.099 84 F HN 0.122 nan 8.300 nan 0.000 0.548 85 H N 4.363 123.556 119.070 0.206 0.000 2.887 85 H HA 0.556 5.112 4.556 0.000 0.000 0.300 85 H C -0.860 174.537 175.328 0.116 0.000 1.038 85 H CA -0.396 55.728 56.048 0.127 0.000 1.352 85 H CB 0.761 30.565 29.762 0.070 0.000 1.473 85 H HN 0.451 nan 8.280 nan 0.000 0.503 86 L N 4.221 125.541 121.223 0.161 0.000 2.409 86 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 86 L C -2.345 174.567 176.870 0.070 0.000 0.980 86 L CA -2.271 52.639 54.840 0.116 0.000 0.826 86 L CB 2.391 44.520 42.059 0.116 0.000 1.268 86 L HN 0.366 nan 8.230 nan 0.000 0.407 87 P HA 0.020 nan 4.420 nan 0.000 0.260 87 P C -0.863 176.443 177.300 0.009 0.000 1.172 87 P CA 0.443 63.562 63.100 0.031 0.000 0.760 87 P CB 0.433 32.143 31.700 0.018 0.000 0.773 88 T N 4.440 118.996 114.554 0.003 0.000 2.824 88 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 88 T C 0.119 174.803 174.700 -0.026 0.000 0.993 88 T CA -0.409 61.678 62.100 -0.022 0.000 0.967 88 T CB 0.718 69.567 68.868 -0.031 0.000 0.960 88 T HN 0.160 nan 8.240 nan 0.000 0.441 89 I N 3.436 123.973 120.570 -0.055 0.000 2.312 89 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 89 I C 0.137 176.187 176.117 -0.112 0.000 1.008 89 I CA -0.678 60.578 61.300 -0.073 0.000 1.226 89 I CB 1.118 39.060 38.000 -0.097 0.000 1.371 89 I HN 0.296 nan 8.210 nan 0.000 0.468 93 S N 0.522 116.259 115.700 0.061 0.000 2.398 93 S HA 0.242 4.712 4.470 -0.000 0.000 0.220 93 S C 1.101 175.782 174.600 0.135 0.000 1.046 93 S CA 1.103 59.355 58.200 0.088 0.000 0.953 93 S CB -0.302 62.950 63.200 0.086 0.000 0.856 93 S HN 1.669 nan 8.310 nan 0.000 0.506 94 S N 1.021 116.842 115.700 0.202 0.000 2.513 94 S HA 0.648 5.118 4.470 -0.000 0.000 0.276 94 S C -0.657 174.123 174.600 0.300 0.000 1.254 94 S CA -0.380 57.930 58.200 0.185 0.000 1.053 94 S CB 0.773 64.040 63.200 0.112 0.000 0.958 94 S HN 0.543 nan 8.310 nan 0.000 0.491 95 S N 3.109 118.947 115.700 0.231 0.000 2.563 95 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 95 S C -1.904 172.790 174.600 0.156 0.000 1.155 95 S CA -0.824 57.548 58.200 0.287 0.000 0.928 95 S CB 0.885 64.337 63.200 0.420 0.000 1.107 95 S HN 0.888 nan 8.310 nan 0.000 0.462 96 D N 3.575 124.039 120.400 0.106 0.000 2.442 96 D HA 0.470 5.110 4.640 -0.000 0.000 0.254 96 D C 1.574 177.871 176.300 -0.006 0.000 1.069 96 D CA -0.890 53.135 54.000 0.041 0.000 1.017 96 D CB 0.244 41.057 40.800 0.022 0.000 1.172 96 D HN 0.294 nan 8.370 nan 0.000 0.561 97 I N -0.226 120.329 120.570 -0.025 0.000 2.127 97 I HA -0.138 4.032 4.170 -0.000 0.000 0.241 97 I C -0.735 175.326 176.117 -0.093 0.000 1.075 97 I CA 0.984 62.245 61.300 -0.064 0.000 1.334 97 I CB -2.525 35.450 38.000 -0.041 0.000 1.040 97 I HN 0.400 nan 8.210 nan 0.000 0.405 98 P HA -0.133 nan 4.420 nan 0.000 0.216 98 P C 1.827 179.082 177.300 -0.075 0.000 1.150 98 P CA 1.733 64.800 63.100 -0.055 0.000 0.843 98 P CB -0.109 31.576 31.700 -0.025 0.000 0.787 99 T N -0.990 113.525 114.554 -0.066 0.000 2.777 99 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 99 T C 1.853 176.370 174.700 -0.305 0.000 1.040 99 T CA 1.564 63.626 62.100 -0.063 0.000 1.141 99 T CB -0.848 68.086 68.868 0.111 0.000 0.868 99 T HN 0.044 nan 8.240 nan 0.000 0.444 100 A N 0.872 123.357 122.820 -0.558 0.000 1.902 100 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 100 A C 2.559 179.856 177.584 -0.478 0.000 1.181 100 A CA 1.300 52.728 52.037 -1.014 0.000 0.623 100 A CB -0.990 17.497 19.000 -0.853 0.000 0.818 100 A HN 0.351 nan 8.150 nan 0.000 0.443 101 V N 0.007 119.761 119.914 -0.267 0.000 2.343 101 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 101 V C 2.647 178.676 176.094 -0.108 0.000 1.051 101 V CA 2.290 64.502 62.300 -0.147 0.000 1.036 101 V CB -0.799 30.966 31.823 -0.096 0.000 0.654 101 V HN 0.668 nan 8.190 nan 0.000 0.451 102 R N 0.294 120.733 120.500 -0.103 0.000 2.073 102 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 102 R C 1.418 177.693 176.300 -0.042 0.000 1.134 102 R CA 1.168 57.236 56.100 -0.054 0.000 0.952 102 R CB -0.384 29.898 30.300 -0.031 0.000 0.850 102 R HN 0.516 nan 8.270 nan 0.000 0.433 106 A N 1.250 124.074 122.820 0.007 0.000 2.238 106 A HA 0.138 4.458 4.320 -0.000 0.000 0.208 106 A C 1.003 178.597 177.584 0.016 0.000 1.177 106 A CA 1.111 53.154 52.037 0.010 0.000 0.804 106 A CB -0.110 18.894 19.000 0.008 0.000 0.823 106 A HN 0.591 nan 8.150 nan 0.000 0.482 107 S N -3.855 111.861 115.700 0.025 0.000 2.990 107 S HA -0.093 4.377 4.470 -0.000 0.000 0.273 107 S C 0.382 175.006 174.600 0.039 0.000 1.323 107 S CA 0.776 58.999 58.200 0.038 0.000 1.084 107 S CB -2.651 60.580 63.200 0.050 0.000 1.323 107 S HN 2.111 nan 8.310 nan 0.000 0.682 108 A N 1.100 123.943 122.820 0.039 0.000 2.531 108 A HA 0.754 5.074 4.320 -0.000 0.000 0.236 108 A C 1.643 179.256 177.584 0.048 0.000 1.062 108 A CA 0.591 52.655 52.037 0.045 0.000 0.760 108 A CB -0.182 18.864 19.000 0.076 0.000 0.995 108 A HN 1.827 nan 8.150 nan 0.000 0.501 109 A N 1.132 123.976 122.820 0.039 0.000 2.014 109 A HA 0.282 4.602 4.320 -0.000 0.000 0.218 109 A C 0.733 178.347 177.584 0.050 0.000 1.163 109 A CA 1.799 53.859 52.037 0.039 0.000 0.652 109 A CB -0.164 18.851 19.000 0.024 0.000 0.808 109 A HN 0.911 nan 8.150 nan 0.000 0.449 110 D N -3.967 116.467 120.400 0.057 0.000 2.683 110 D HA 0.427 5.066 4.640 -0.000 0.000 0.246 110 D C -1.886 174.483 176.300 0.115 0.000 1.238 110 D CA -0.484 53.564 54.000 0.080 0.000 0.759 110 D CB 0.751 41.581 40.800 0.051 0.000 1.349 110 D HN -0.045 nan 8.370 nan 0.000 0.426 111 F N 2.493 122.433 119.950 -0.018 0.000 2.445 111 F HA 0.606 5.133 4.527 -0.000 0.000 0.348 111 F C -1.067 174.719 175.800 -0.022 0.000 1.125 111 F CA -0.567 57.417 58.000 -0.027 0.000 0.983 111 F CB 0.691 39.680 39.000 -0.019 0.000 1.198 111 F HN 0.245 nan 8.300 nan 0.000 0.436 112 I N 5.650 125.939 120.570 -0.467 0.000 2.362 112 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 112 I C -0.390 175.490 176.117 -0.395 0.000 0.994 112 I CA -0.693 60.427 61.300 -0.300 0.000 1.158 112 I CB 1.650 39.514 38.000 -0.227 0.000 1.315 112 I HN 0.538 nan 8.210 nan 0.000 0.451 113 E N 6.145 126.251 120.200 -0.157 0.000 2.354 113 E HA 0.318 4.668 4.350 -0.000 0.000 0.269 113 E C -0.776 175.828 176.600 0.006 0.000 1.036 113 E CA -0.492 55.866 56.400 -0.070 0.000 0.876 113 E CB 1.218 30.955 29.700 0.061 0.000 1.009 113 E HN 0.407 nan 8.360 nan 0.000 0.416 114 K N 2.898 123.316 120.400 0.029 0.000 2.259 114 K HA 0.353 4.673 4.320 -0.000 0.000 0.252 114 K C -2.368 174.281 176.600 0.083 0.000 0.936 114 K CA -2.105 54.258 56.287 0.128 0.000 0.810 114 K CB 1.395 33.972 32.500 0.127 0.000 1.143 114 K HN 0.372 nan 8.250 nan 0.000 0.427 115 P HA -0.048 nan 4.420 nan 0.000 0.265 115 P C -0.860 176.471 177.300 0.052 0.000 1.193 115 P CA 0.087 63.209 63.100 0.036 0.000 0.765 115 P CB 0.140 31.810 31.700 -0.049 0.000 0.823 116 F N 1.652 121.569 119.950 -0.054 0.000 2.450 116 F HA 0.629 5.156 4.527 0.000 0.000 0.328 116 F C -0.152 175.606 175.800 -0.069 0.000 1.068 116 F CA -1.909 56.048 58.000 -0.070 0.000 1.007 116 F CB 0.044 38.991 39.000 -0.088 0.000 1.251 116 F HN -0.013 nan 8.300 nan 0.000 0.492 117 I N 1.892 122.483 120.570 0.035 0.000 2.325 117 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 117 I C 1.317 177.430 176.117 -0.007 0.000 1.019 117 I CA 0.026 61.276 61.300 -0.084 0.000 1.302 117 I CB 0.897 38.807 38.000 -0.150 0.000 1.401 117 I HN 0.892 nan 8.210 nan 0.000 0.485 118 E N 5.332 125.516 120.200 -0.026 0.000 2.048 118 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 118 E C 1.838 178.506 176.600 0.112 0.000 1.021 118 E CA 2.003 58.469 56.400 0.111 0.000 0.825 118 E CB -0.090 29.646 29.700 0.061 0.000 0.756 118 E HN 0.820 nan 8.360 nan 0.000 0.454 119 H N -0.794 118.330 119.070 0.091 0.000 2.489 119 H HA -0.051 4.505 4.556 -0.000 0.000 0.293 119 H C 1.995 177.389 175.328 0.109 0.000 1.066 119 H CA 1.202 57.302 56.048 0.087 0.000 1.305 119 H CB -0.287 29.506 29.762 0.052 0.000 1.386 119 H HN 0.119 nan 8.280 nan 0.000 0.551 120 V N 1.390 121.055 119.914 -0.415 0.000 2.358 120 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 120 V C 2.846 178.945 176.094 0.008 0.000 1.047 120 V CA 1.432 63.614 62.300 -0.197 0.000 1.035 120 V CB -0.681 31.014 31.823 -0.214 0.000 0.658 120 V HN 0.299 nan 8.190 nan 0.000 0.452 121 L N 0.023 121.255 121.223 0.015 0.000 2.027 121 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 121 L C 2.374 179.258 176.870 0.024 0.000 1.074 121 L CA 1.816 56.645 54.840 -0.018 0.000 0.745 121 L CB -0.611 41.391 42.059 -0.095 0.000 0.898 121 L HN 0.113 nan 8.230 nan 0.000 0.433 122 V N 0.268 120.227 119.914 0.075 0.000 2.282 122 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 122 V C 2.699 178.846 176.094 0.089 0.000 1.057 122 V CA 2.203 64.551 62.300 0.081 0.000 1.032 122 V CB -1.187 30.706 31.823 0.117 0.000 0.645 122 V HN 0.699 nan 8.190 nan 0.000 0.447 123 H N 0.218 119.319 119.070 0.051 0.000 2.353 123 H HA -0.178 4.378 4.556 0.000 0.000 0.300 123 H C 2.078 177.420 175.328 0.023 0.000 1.090 123 H CA 2.074 58.153 56.048 0.052 0.000 1.327 123 H CB -0.063 29.753 29.762 0.089 0.000 1.383 123 H HN 0.435 nan 8.280 nan 0.000 0.508 124 D N 0.219 120.656 120.400 0.061 0.000 2.144 124 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 124 D C 2.530 178.786 176.300 -0.074 0.000 0.978 124 D CA 0.860 54.853 54.000 -0.011 0.000 0.833 124 D CB -0.212 40.605 40.800 0.028 0.000 0.961 124 D HN 0.243 nan 8.370 nan 0.000 0.470 125 V N 0.777 120.658 119.914 -0.056 0.000 2.307 125 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 125 V C 2.501 178.552 176.094 -0.072 0.000 1.045 125 V CA 1.445 63.710 62.300 -0.059 0.000 1.024 125 V CB -0.463 31.333 31.823 -0.044 0.000 0.651 125 V HN 0.092 nan 8.190 nan 0.000 0.449 126 Q N 0.304 120.052 119.800 -0.086 0.000 2.124 126 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 126 Q C 2.223 178.148 176.000 -0.125 0.000 0.977 126 Q CA 2.061 57.809 55.803 -0.092 0.000 0.850 126 Q CB -0.462 28.224 28.738 -0.087 0.000 0.901 126 Q HN 0.719 nan 8.270 nan 0.000 0.429 127 Q N -0.724 118.957 119.800 -0.199 0.000 2.170 127 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 127 Q C 1.812 177.757 176.000 -0.091 0.000 0.976 127 Q CA 1.366 57.063 55.803 -0.176 0.000 0.858 127 Q CB -0.062 28.534 28.738 -0.237 0.000 0.907 127 Q HN 0.533 nan 8.270 nan 0.000 0.433 128 I N -0.028 120.496 120.570 -0.076 0.000 2.286 128 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 128 I C 2.031 178.123 176.117 -0.042 0.000 1.104 128 I CA 0.706 61.978 61.300 -0.047 0.000 1.397 128 I CB -0.152 37.822 38.000 -0.043 0.000 1.072 128 I HN 0.268 nan 8.210 nan 0.000 0.417 129 I N 1.110 121.651 120.570 -0.048 0.000 2.142 129 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 129 I C 2.101 178.198 176.117 -0.033 0.000 1.078 129 I CA 1.435 62.712 61.300 -0.039 0.000 1.343 129 I CB -0.587 37.390 38.000 -0.039 0.000 1.046 129 I HN 0.303 nan 8.210 nan 0.000 0.405 130 N N 1.114 119.790 118.700 -0.039 0.000 2.289 130 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 130 N C 1.012 176.508 175.510 -0.023 0.000 1.016 130 N CA 0.921 53.953 53.050 -0.031 0.000 0.872 130 N CB -0.668 37.796 38.487 -0.038 0.000 0.973 130 N HN 0.368 nan 8.380 nan 0.000 0.433 131 G N 0.000 108.785 108.800 -0.024 0.000 5.446 131 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 131 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 131 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925