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 3ms6_1_A DATA FIRST_RESID 2 DATA SEQUENCE EATLEQHLED TXKNPSIVGV LCTDSQGLNL GCRGTLSDEH AGVISVLAQQ DATA SEQUENCE AAKLTSDPTD IPVVCLESDN GNIXIQKHDG ITVAVHKXAS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.666 176.600 0.110 0.000 1.382 2 E CA 0.000 56.442 56.400 0.069 0.000 0.976 2 E CB 0.000 29.725 29.700 0.042 0.000 0.812 3 A N 1.548 124.404 122.820 0.060 0.000 3.118 3 A HA 0.347 4.667 4.320 0.000 0.000 0.256 3 A C 0.059 177.594 177.584 -0.083 0.000 1.667 3 A CA 0.222 52.260 52.037 0.002 0.000 1.338 3 A CB -0.936 18.061 19.000 -0.004 0.000 1.127 3 A HN 0.386 nan 8.150 nan 0.000 0.634 4 T N -2.425 112.082 114.554 -0.077 0.000 2.887 4 T HA 0.446 4.796 4.350 0.000 0.000 0.288 4 T C 0.737 175.350 174.700 -0.145 0.000 1.021 4 T CA -0.649 61.397 62.100 -0.090 0.000 1.000 4 T CB 1.153 70.009 68.868 -0.020 0.000 1.034 4 T HN 0.180 nan 8.240 nan 0.000 0.467 5 L N 1.706 122.849 121.223 -0.134 0.000 2.046 5 L HA 0.045 4.385 4.340 0.000 0.000 0.208 5 L C 2.569 179.448 176.870 0.015 0.000 1.077 5 L CA 2.260 57.044 54.840 -0.093 0.000 0.747 5 L CB -1.049 40.977 42.059 -0.054 0.000 0.896 5 L HN 1.020 nan 8.230 nan 0.000 0.432 6 E N -0.902 119.307 120.200 0.014 0.000 2.070 6 E HA -0.325 4.025 4.350 0.000 0.000 0.197 6 E C 2.124 178.762 176.600 0.063 0.000 1.004 6 E CA 1.944 58.364 56.400 0.035 0.000 0.805 6 E CB -0.201 29.512 29.700 0.022 0.000 0.744 6 E HN 0.700 nan 8.360 nan 0.000 0.451 7 Q N -0.921 118.931 119.800 0.086 0.000 2.119 7 Q HA -0.136 4.205 4.340 0.000 0.000 0.201 7 Q C 2.183 178.278 176.000 0.159 0.000 0.972 7 Q CA 1.321 57.192 55.803 0.112 0.000 0.847 7 Q CB -0.093 28.721 28.738 0.127 0.000 0.903 7 Q HN 0.559 nan 8.270 nan 0.000 0.433 8 H N 0.054 119.123 119.070 -0.002 0.000 2.321 8 H HA -0.095 4.462 4.556 0.002 0.000 0.300 8 H C 2.188 177.514 175.328 -0.003 0.000 1.087 8 H CA 1.016 57.061 56.048 -0.005 0.000 1.319 8 H CB 0.124 29.883 29.762 -0.006 0.000 1.379 8 H HN 0.214 nan 8.280 nan 0.000 0.501 9 L N 0.719 122.022 121.223 0.134 0.000 2.046 9 L HA -0.172 4.168 4.340 0.000 0.000 0.208 9 L C 2.603 179.498 176.870 0.042 0.000 1.077 9 L CA 0.980 55.863 54.840 0.072 0.000 0.747 9 L CB -0.279 41.815 42.059 0.058 0.000 0.896 9 L HN 0.272 nan 8.230 nan 0.000 0.432 10 E N 0.212 120.436 120.200 0.040 0.000 2.051 10 E HA -0.209 4.141 4.350 0.000 0.000 0.192 10 E C 1.818 178.421 176.600 0.005 0.000 0.991 10 E CA 1.250 57.662 56.400 0.021 0.000 0.799 10 E CB -0.280 29.433 29.700 0.022 0.000 0.748 10 E HN 0.466 nan 8.360 nan 0.000 0.449 11 D N 0.661 121.059 120.400 -0.004 0.000 2.123 11 D HA -0.074 4.566 4.640 0.000 0.000 0.196 11 D C 0.874 177.153 176.300 -0.036 0.000 0.992 11 D CA 0.794 54.774 54.000 -0.034 0.000 0.833 11 D CB -0.449 40.305 40.800 -0.076 0.000 0.954 11 D HN 0.094 nan 8.370 nan 0.000 0.455 15 N N 4.066 122.752 118.700 -0.024 0.000 2.427 15 N HA 0.034 4.774 4.740 0.000 0.000 0.269 15 N C -1.700 173.795 175.510 -0.026 0.000 1.235 15 N CA -1.205 51.831 53.050 -0.024 0.000 0.934 15 N CB 1.055 39.527 38.487 -0.024 0.000 1.121 15 N HN -0.003 nan 8.380 nan 0.000 0.480 16 P HA -0.110 nan 4.420 nan 0.000 0.222 16 P C 0.825 178.105 177.300 -0.034 0.000 1.147 16 P CA 0.971 64.055 63.100 -0.027 0.000 0.790 16 P CB 0.155 31.842 31.700 -0.022 0.000 0.780 17 S N -1.462 114.219 115.700 -0.032 0.000 2.558 17 S HA 0.103 4.574 4.470 0.000 0.000 0.217 17 S C 0.897 175.467 174.600 -0.051 0.000 0.975 17 S CA -0.290 57.888 58.200 -0.037 0.000 0.912 17 S CB -0.790 62.395 63.200 -0.025 0.000 0.776 17 S HN 0.032 nan 8.310 nan 0.000 0.526 18 I N 2.776 123.317 120.570 -0.047 0.000 2.315 18 I HA 0.195 4.366 4.170 0.000 0.000 0.291 18 I C 0.968 177.038 176.117 -0.079 0.000 1.006 18 I CA -0.592 60.677 61.300 -0.052 0.000 1.265 18 I CB 1.908 39.893 38.000 -0.024 0.000 1.387 18 I HN 0.150 nan 8.210 nan 0.000 0.475 19 V N 2.648 122.476 119.914 -0.144 0.000 3.661 19 V HA 0.563 4.683 4.120 0.000 0.000 0.271 19 V C 0.593 176.626 176.094 -0.101 0.000 1.315 19 V CA 0.266 62.465 62.300 -0.169 0.000 1.072 19 V CB 0.180 31.822 31.823 -0.303 0.000 0.830 19 V HN 0.747 nan 8.190 nan 0.000 0.443 20 G N -0.939 107.839 108.800 -0.036 0.000 2.720 20 G HA2 0.590 4.550 3.960 0.000 0.000 0.295 20 G HA3 0.590 4.550 3.960 0.000 0.000 0.295 20 G C -2.002 172.934 174.900 0.060 0.000 1.437 20 G CA -0.040 45.086 45.100 0.043 0.000 0.886 20 G HN 0.826 nan 8.290 nan 0.000 0.509 21 V N 1.498 121.444 119.914 0.054 0.000 2.891 21 V HA 0.879 4.999 4.120 0.000 0.000 0.304 21 V C -1.702 174.426 176.094 0.056 0.000 1.171 21 V CA -0.724 61.609 62.300 0.054 0.000 0.943 21 V CB 1.813 33.664 31.823 0.047 0.000 1.037 21 V HN 1.089 nan 8.190 nan 0.000 0.427 22 L N 6.168 127.426 121.223 0.057 0.000 2.482 22 L HA 0.829 5.169 4.340 0.000 0.000 0.263 22 L C -1.294 175.610 176.870 0.056 0.000 0.957 22 L CA -0.064 54.811 54.840 0.059 0.000 0.836 22 L CB 1.944 44.043 42.059 0.067 0.000 1.324 22 L HN 0.838 nan 8.230 nan 0.000 0.406 23 C N 1.958 121.289 119.300 0.052 0.000 2.455 23 C HA 0.901 5.362 4.460 0.000 0.000 0.320 23 C C 0.252 175.264 174.990 0.037 0.000 1.226 23 C CA -0.384 58.663 59.018 0.048 0.000 1.569 23 C CB 1.376 29.145 27.740 0.048 0.000 2.200 23 C HN 0.839 nan 8.230 nan 0.000 0.491 24 T N -0.986 113.586 114.554 0.031 0.000 2.901 24 T HA 0.668 5.018 4.350 0.000 0.000 0.293 24 T C -0.650 174.059 174.700 0.015 0.000 1.084 24 T CA -0.517 61.596 62.100 0.022 0.000 1.008 24 T CB 1.565 70.446 68.868 0.021 0.000 1.170 24 T HN 0.695 nan 8.240 nan 0.000 0.509 25 D N 0.091 120.497 120.400 0.010 0.000 2.447 25 D HA 0.198 4.838 4.640 0.000 0.000 0.265 25 D C 1.543 177.845 176.300 0.003 0.000 1.250 25 D CA -0.070 53.934 54.000 0.006 0.000 1.046 25 D CB 0.241 41.044 40.800 0.004 0.000 1.095 25 D HN 0.619 nan 8.370 nan 0.000 0.555 26 S N -1.755 113.945 115.700 0.000 0.000 2.603 26 S HA -0.107 4.363 4.470 0.000 0.000 0.229 26 S C 0.878 175.477 174.600 -0.001 0.000 0.972 26 S CA 0.395 58.594 58.200 -0.002 0.000 0.935 26 S CB -0.319 62.879 63.200 -0.004 0.000 0.769 26 S HN 0.444 nan 8.310 nan 0.000 0.536 27 Q N 0.083 119.883 119.800 0.001 0.000 2.135 27 Q HA 0.322 4.662 4.340 0.000 0.000 0.222 27 Q C 1.048 177.049 176.000 0.003 0.000 0.808 27 Q CA 0.459 56.262 55.803 0.001 0.000 1.049 27 Q CB 0.648 29.386 28.738 0.000 0.000 1.168 27 Q HN 0.706 nan 8.270 nan 0.000 0.483 28 G N 1.411 110.214 108.800 0.005 0.000 2.159 28 G HA2 -0.281 3.680 3.960 0.000 0.000 0.256 28 G HA3 -0.281 3.680 3.960 0.000 0.000 0.256 28 G C -0.035 174.871 174.900 0.009 0.000 0.977 28 G CA 0.235 45.340 45.100 0.008 0.000 0.652 28 G HN 0.317 nan 8.290 nan 0.000 0.531 29 L N 1.434 122.661 121.223 0.007 0.000 2.462 29 L HA 0.502 4.842 4.340 0.000 0.000 0.272 29 L C 0.465 177.342 176.870 0.012 0.000 1.166 29 L CA -0.710 54.134 54.840 0.007 0.000 0.880 29 L CB 0.597 42.659 42.059 0.005 0.000 1.142 29 L HN 0.215 nan 8.230 nan 0.000 0.473 30 N N 4.800 123.508 118.700 0.013 0.000 2.399 30 N HA 0.072 4.812 4.740 0.000 0.000 0.259 30 N C 0.618 176.138 175.510 0.017 0.000 1.160 30 N CA 0.169 53.230 53.050 0.019 0.000 0.946 30 N CB 0.438 38.937 38.487 0.020 0.000 1.156 30 N HN 0.744 nan 8.380 nan 0.000 0.489 31 L N 1.842 123.076 121.223 0.019 0.000 2.341 31 L HA 0.310 4.650 4.340 0.000 0.000 0.214 31 L C 1.233 178.113 176.870 0.017 0.000 1.115 31 L CA 0.217 55.066 54.840 0.014 0.000 0.820 31 L CB -0.280 41.786 42.059 0.013 0.000 0.944 31 L HN 0.623 nan 8.230 nan 0.000 0.452 32 G N -0.582 108.233 108.800 0.025 0.000 2.378 32 G HA2 0.381 4.341 3.960 0.000 0.000 0.302 32 G HA3 0.381 4.341 3.960 0.000 0.000 0.302 32 G C -1.452 173.472 174.900 0.039 0.000 1.669 32 G CA -0.419 44.698 45.100 0.028 0.000 0.920 32 G HN 0.093 nan 8.290 nan 0.000 0.697 33 C N 0.433 119.758 119.300 0.041 0.000 3.241 33 C HA 1.018 5.478 4.460 0.000 0.000 0.312 33 C C -0.680 174.338 174.990 0.046 0.000 1.350 33 C CA -1.285 57.763 59.018 0.051 0.000 1.415 33 C CB 2.108 29.887 27.740 0.065 0.000 1.770 33 C HN 1.069 nan 8.230 nan 0.000 0.466 34 R N 0.630 121.158 120.500 0.048 0.000 2.799 34 R HA 0.772 5.113 4.340 0.000 0.000 0.270 34 R C 0.641 176.967 176.300 0.043 0.000 1.010 34 R CA 0.536 56.660 56.100 0.040 0.000 0.916 34 R CB 1.182 31.500 30.300 0.031 0.000 1.228 34 R HN 2.217 nan 8.270 nan 0.000 0.469 35 G N 0.343 109.164 108.800 0.035 0.000 2.550 35 G HA2 -0.419 3.541 3.960 0.000 0.000 0.277 35 G HA3 -0.419 3.541 3.960 0.000 0.000 0.277 35 G C 0.845 175.778 174.900 0.056 0.000 1.190 35 G CA 0.864 45.982 45.100 0.031 0.000 0.971 35 G HN 0.709 nan 8.290 nan 0.000 0.559 36 T N -0.580 114.011 114.554 0.062 0.000 3.007 36 T HA 0.292 4.642 4.350 0.000 0.000 0.270 36 T C 1.320 176.079 174.700 0.098 0.000 1.107 36 T CA 1.448 63.609 62.100 0.101 0.000 1.118 36 T CB -0.134 68.837 68.868 0.172 0.000 0.889 36 T HN 0.612 nan 8.240 nan 0.000 0.506 37 L N 2.831 124.103 121.223 0.082 0.000 2.264 37 L HA 0.542 4.882 4.340 0.000 0.000 0.289 37 L C 0.242 177.246 176.870 0.223 0.000 1.044 37 L CA -0.709 54.187 54.840 0.094 0.000 0.807 37 L CB 1.252 43.326 42.059 0.024 0.000 1.192 37 L HN 0.344 nan 8.230 nan 0.000 0.425 38 S N -0.043 115.915 115.700 0.431 0.000 2.851 38 S HA 0.387 4.857 4.470 0.000 0.000 0.317 38 S C 0.304 174.957 174.600 0.089 0.000 1.144 38 S CA -0.827 57.482 58.200 0.182 0.000 0.862 38 S CB 1.542 64.805 63.200 0.104 0.000 1.259 38 S HN 0.513 nan 8.310 nan 0.000 0.564 39 D N 1.631 122.039 120.400 0.014 0.000 2.149 39 D HA -0.176 4.464 4.640 0.000 0.000 0.194 39 D C 1.882 178.141 176.300 -0.069 0.000 1.001 39 D CA 2.071 56.063 54.000 -0.015 0.000 0.849 39 D CB -0.490 40.298 40.800 -0.020 0.000 0.939 39 D HN 0.869 nan 8.370 nan 0.000 0.449 40 E N -0.135 119.957 120.200 -0.179 0.000 2.265 40 E HA -0.205 4.145 4.350 0.000 0.000 0.196 40 E C 1.263 177.689 176.600 -0.290 0.000 0.996 40 E CA 1.026 57.264 56.400 -0.269 0.000 0.832 40 E CB -0.392 29.077 29.700 -0.384 0.000 0.756 40 E HN 0.494 nan 8.360 nan 0.000 0.491 41 H N 0.018 119.090 119.070 0.002 0.000 2.563 41 H HA 0.323 4.878 4.556 -0.002 0.000 0.264 41 H C 2.031 177.358 175.328 -0.002 0.000 0.957 41 H CA 0.625 56.671 56.048 -0.003 0.000 1.173 41 H CB 0.295 30.055 29.762 -0.003 0.000 1.420 41 H HN 0.326 nan 8.280 nan 0.000 0.551 42 A N 1.219 124.090 122.820 0.086 0.000 1.908 42 A HA -0.111 4.209 4.320 0.000 0.000 0.218 42 A C 2.753 180.359 177.584 0.038 0.000 1.181 42 A CA 1.678 53.750 52.037 0.058 0.000 0.627 42 A CB -1.102 17.918 19.000 0.034 0.000 0.818 42 A HN 0.437 nan 8.150 nan 0.000 0.445 43 G N -0.573 108.241 108.800 0.023 0.000 2.421 43 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 43 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 43 G C 1.519 176.430 174.900 0.019 0.000 1.171 43 G CA 1.278 46.386 45.100 0.014 0.000 0.775 43 G HN 0.333 nan 8.290 nan 0.000 0.543 44 V N 1.145 121.076 119.914 0.029 0.000 2.287 44 V HA -0.181 3.939 4.120 0.000 0.000 0.248 44 V C 2.770 178.878 176.094 0.024 0.000 1.053 44 V CA 1.617 63.935 62.300 0.029 0.000 1.027 44 V CB -0.444 31.407 31.823 0.047 0.000 0.646 44 V HN 0.377 nan 8.190 nan 0.000 0.447 45 I N -0.147 120.443 120.570 0.034 0.000 2.226 45 I HA -0.250 3.921 4.170 0.000 0.000 0.245 45 I C 2.745 178.869 176.117 0.011 0.000 1.100 45 I CA 1.848 63.161 61.300 0.020 0.000 1.374 45 I CB -0.358 37.660 38.000 0.031 0.000 1.057 45 I HN 0.314 nan 8.210 nan 0.000 0.413 46 S N 0.196 115.905 115.700 0.014 0.000 2.356 46 S HA -0.146 4.324 4.470 0.000 0.000 0.223 46 S C 2.105 176.706 174.600 0.001 0.000 1.032 46 S CA 1.391 59.594 58.200 0.006 0.000 1.005 46 S CB -0.224 62.981 63.200 0.008 0.000 0.867 46 S HN 0.230 nan 8.310 nan 0.000 0.449 47 V N 2.159 122.074 119.914 0.003 0.000 2.392 47 V HA -0.164 3.956 4.120 0.000 0.000 0.249 47 V C 2.351 178.443 176.094 -0.003 0.000 1.059 47 V CA 1.780 64.080 62.300 0.000 0.000 1.051 47 V CB -0.686 31.138 31.823 0.002 0.000 0.658 47 V HN 0.467 nan 8.190 nan 0.000 0.455 48 L N -0.077 121.145 121.223 -0.003 0.000 2.046 48 L HA -0.169 4.171 4.340 0.000 0.000 0.208 48 L C 2.678 179.542 176.870 -0.011 0.000 1.077 48 L CA 1.672 56.508 54.840 -0.007 0.000 0.747 48 L CB -0.720 41.334 42.059 -0.008 0.000 0.896 48 L HN 0.366 nan 8.230 nan 0.000 0.432 49 A N -1.038 121.774 122.820 -0.012 0.000 1.929 49 A HA -0.163 4.157 4.320 0.000 0.000 0.216 49 A C 2.242 179.815 177.584 -0.017 0.000 1.176 49 A CA 1.001 53.027 52.037 -0.019 0.000 0.628 49 A CB -0.246 18.741 19.000 -0.022 0.000 0.816 49 A HN 0.361 nan 8.150 nan 0.000 0.444 50 Q N -0.388 119.405 119.800 -0.012 0.000 2.123 50 Q HA -0.114 4.227 4.340 0.000 0.000 0.199 50 Q C 2.108 178.102 176.000 -0.010 0.000 0.966 50 Q CA 1.118 56.915 55.803 -0.011 0.000 0.845 50 Q CB -0.380 28.353 28.738 -0.007 0.000 0.907 50 Q HN 0.658 nan 8.270 nan 0.000 0.439 51 Q N 0.181 119.975 119.800 -0.009 0.000 2.119 51 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 51 Q C 2.004 177.999 176.000 -0.009 0.000 0.972 51 Q CA 1.302 57.100 55.803 -0.008 0.000 0.847 51 Q CB -0.315 28.419 28.738 -0.006 0.000 0.903 51 Q HN 0.350 nan 8.270 nan 0.000 0.433 52 A N 1.181 123.994 122.820 -0.012 0.000 1.933 52 A HA -0.069 4.251 4.320 0.000 0.000 0.218 52 A C 2.321 179.896 177.584 -0.014 0.000 1.175 52 A CA 1.695 53.724 52.037 -0.013 0.000 0.628 52 A CB -0.571 18.419 19.000 -0.016 0.000 0.814 52 A HN 0.352 nan 8.150 nan 0.000 0.444 53 A N 0.026 122.837 122.820 -0.015 0.000 2.019 53 A HA -0.150 4.171 4.320 0.000 0.000 0.219 53 A C 2.001 179.578 177.584 -0.011 0.000 1.164 53 A CA 1.631 53.659 52.037 -0.015 0.000 0.644 53 A CB -0.368 18.622 19.000 -0.016 0.000 0.805 53 A HN 0.562 nan 8.150 nan 0.000 0.449 54 K N -0.396 119.998 120.400 -0.009 0.000 2.366 54 K HA 0.147 4.467 4.320 0.000 0.000 0.198 54 K C 0.792 177.388 176.600 -0.007 0.000 1.044 54 K CA 0.424 56.707 56.287 -0.007 0.000 0.973 54 K CB -0.137 32.359 32.500 -0.006 0.000 0.767 54 K HN 0.447 nan 8.250 nan 0.000 0.475 55 L N 1.204 122.423 121.223 -0.007 0.000 2.645 55 L HA 0.058 4.398 4.340 0.000 0.000 0.234 55 L C 0.760 177.626 176.870 -0.006 0.000 1.165 55 L CA 0.076 54.912 54.840 -0.006 0.000 0.944 55 L CB 0.086 42.141 42.059 -0.006 0.000 1.149 55 L HN 0.062 nan 8.230 nan 0.000 0.446 56 T N -2.508 112.042 114.554 -0.007 0.000 2.681 56 T HA 0.328 4.678 4.350 0.000 0.000 0.296 56 T C -0.511 174.186 174.700 -0.006 0.000 1.157 56 T CA -0.351 61.745 62.100 -0.006 0.000 1.025 56 T CB 2.096 70.960 68.868 -0.008 0.000 1.441 56 T HN -0.222 nan 8.240 nan 0.000 0.504 57 S N 1.341 117.038 115.700 -0.005 0.000 2.701 57 S HA 0.396 4.866 4.470 0.000 0.000 0.228 57 S C -0.655 173.943 174.600 -0.004 0.000 0.948 57 S CA -0.139 58.058 58.200 -0.005 0.000 1.129 57 S CB -0.934 62.264 63.200 -0.003 0.000 1.352 57 S HN 0.815 nan 8.310 nan 0.000 0.446 58 D N 1.247 121.644 120.400 -0.005 0.000 3.824 58 D HA -0.138 4.502 4.640 0.000 0.000 0.275 58 D C -2.667 173.631 176.300 -0.003 0.000 2.108 58 D CA 0.644 54.642 54.000 -0.004 0.000 1.125 58 D CB -1.424 39.374 40.800 -0.004 0.000 0.951 58 D HN 0.397 nan 8.370 nan 0.000 1.140 59 P HA 0.162 nan 4.420 nan 0.000 0.269 59 P C 0.307 177.607 177.300 -0.001 0.000 1.263 59 P CA 1.333 64.433 63.100 -0.001 0.000 0.813 59 P CB -0.008 31.692 31.700 0.000 0.000 0.868 60 T N -0.256 114.297 114.554 -0.003 0.000 4.242 60 T HA -0.300 4.051 4.350 0.000 0.000 0.327 60 T C 0.332 175.029 174.700 -0.006 0.000 0.837 60 T CA 0.829 62.927 62.100 -0.004 0.000 1.949 60 T CB -2.416 66.451 68.868 -0.000 0.000 1.943 60 T HN 0.404 nan 8.240 nan 0.000 0.863 61 D N 1.352 121.749 120.400 -0.006 0.000 2.542 61 D HA 0.203 4.843 4.640 0.000 0.000 0.242 61 D C 0.570 176.862 176.300 -0.013 0.000 1.207 61 D CA -0.423 53.573 54.000 -0.007 0.000 1.172 61 D CB -0.758 40.039 40.800 -0.005 0.000 1.126 61 D HN 0.742 nan 8.370 nan 0.000 0.500 62 I N 4.714 125.273 120.570 -0.018 0.000 2.691 62 I HA 0.031 4.201 4.170 0.000 0.000 0.288 62 I C -1.717 174.380 176.117 -0.033 0.000 1.143 62 I CA -1.305 59.974 61.300 -0.034 0.000 1.364 62 I CB 0.026 37.995 38.000 -0.052 0.000 1.435 62 I HN 0.138 nan 8.210 nan 0.000 0.551 63 P HA 0.196 nan 4.420 nan 0.000 0.287 63 P C -0.458 176.824 177.300 -0.029 0.000 1.294 63 P CA -0.290 62.796 63.100 -0.023 0.000 0.776 63 P CB 0.924 32.613 31.700 -0.019 0.000 0.889 64 V N 4.841 124.742 119.914 -0.021 0.000 2.488 64 V HA 0.112 4.232 4.120 0.000 0.000 0.277 64 V C 0.479 176.565 176.094 -0.014 0.000 1.046 64 V CA -0.356 61.932 62.300 -0.020 0.000 0.986 64 V CB 1.335 33.156 31.823 -0.004 0.000 0.989 64 V HN 0.263 nan 8.190 nan 0.000 0.475 65 V N 4.754 124.658 119.914 -0.016 0.000 2.407 65 V HA 0.324 4.444 4.120 0.000 0.000 0.278 65 V C 0.037 176.126 176.094 -0.008 0.000 1.037 65 V CA -0.370 61.923 62.300 -0.013 0.000 0.900 65 V CB 1.378 33.191 31.823 -0.016 0.000 0.983 65 V HN 1.003 nan 8.190 nan 0.000 0.459 66 C N 7.446 126.742 119.300 -0.007 0.000 2.369 66 C HA 0.779 5.239 4.460 0.000 0.000 0.322 66 C C -0.624 174.359 174.990 -0.012 0.000 1.258 66 C CA -0.605 58.410 59.018 -0.005 0.000 1.487 66 C CB 0.182 27.924 27.740 0.002 0.000 2.165 66 C HN 0.784 nan 8.230 nan 0.000 0.483 67 L N 5.920 127.130 121.223 -0.022 0.000 2.307 67 L HA 0.592 4.932 4.340 0.000 0.000 0.284 67 L C 0.049 176.902 176.870 -0.027 0.000 1.023 67 L CA 0.352 55.174 54.840 -0.030 0.000 0.810 67 L CB 1.294 43.323 42.059 -0.049 0.000 1.231 67 L HN 0.620 nan 8.230 nan 0.000 0.423 68 E N 2.005 122.194 120.200 -0.018 0.000 2.210 68 E HA 0.760 5.110 4.350 0.000 0.000 0.266 68 E C -0.845 175.749 176.600 -0.010 0.000 0.883 68 E CA -0.561 55.834 56.400 -0.008 0.000 0.761 68 E CB 2.272 31.972 29.700 0.000 0.000 1.156 68 E HN 0.645 nan 8.360 nan 0.000 0.412 69 S N 1.176 116.873 115.700 -0.004 0.000 2.752 69 S HA 0.225 4.695 4.470 0.000 0.000 0.284 69 S C 0.068 174.676 174.600 0.013 0.000 1.189 69 S CA -0.727 57.472 58.200 -0.001 0.000 0.835 69 S CB 1.116 64.309 63.200 -0.012 0.000 1.192 69 S HN 0.326 nan 8.310 nan 0.000 0.506 70 D N 0.855 121.263 120.400 0.014 0.000 2.182 70 D HA -0.064 4.576 4.640 0.000 0.000 0.201 70 D C 1.049 177.370 176.300 0.036 0.000 0.986 70 D CA 1.390 55.403 54.000 0.021 0.000 0.847 70 D CB -0.488 40.321 40.800 0.016 0.000 0.942 70 D HN 0.547 nan 8.370 nan 0.000 0.467 71 N N -0.220 118.508 118.700 0.045 0.000 2.362 71 N HA 0.211 4.951 4.740 0.000 0.000 0.204 71 N C 0.379 176.002 175.510 0.188 0.000 1.166 71 N CA 0.512 53.617 53.050 0.092 0.000 0.831 71 N CB 0.430 38.967 38.487 0.083 0.000 1.008 71 N HN 0.212 nan 8.380 nan 0.000 0.472 72 G N -0.233 108.641 108.800 0.123 0.000 2.447 72 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 72 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 72 G C -1.289 173.673 174.900 0.102 0.000 1.261 72 G CA -0.891 44.300 45.100 0.152 0.000 1.000 72 G HN 0.284 nan 8.290 nan 0.000 0.515 73 N N -0.272 118.509 118.700 0.134 0.000 2.314 73 N HA 0.768 5.508 4.740 0.000 0.000 0.294 73 N C 0.060 175.611 175.510 0.068 0.000 1.029 73 N CA -0.477 52.611 53.050 0.062 0.000 0.845 73 N CB 1.603 40.120 38.487 0.049 0.000 1.321 73 N HN 0.643 nan 8.380 nan 0.000 0.481 77 Q N 5.265 125.024 119.800 -0.070 0.000 2.435 77 Q HA 0.490 4.830 4.340 0.000 0.000 0.282 77 Q C -1.750 174.021 176.000 -0.381 0.000 1.020 77 Q CA -1.022 54.657 55.803 -0.207 0.000 0.820 77 Q CB 3.041 31.641 28.738 -0.230 0.000 1.436 77 Q HN 0.507 nan 8.270 nan 0.000 0.395 78 K N 2.371 122.555 120.400 -0.360 0.000 2.249 78 K HA 0.330 4.650 4.320 0.000 0.000 0.280 78 K C -1.006 175.300 176.600 -0.490 0.000 1.033 78 K CA -0.440 55.669 56.287 -0.297 0.000 0.946 78 K CB 0.657 33.075 32.500 -0.136 0.000 1.005 78 K HN 0.484 nan 8.250 nan 0.000 0.469 79 H N 2.121 121.201 119.070 0.016 0.000 2.823 79 H HA 0.071 4.628 4.556 0.001 0.000 0.332 79 H C -0.803 174.536 175.328 0.017 0.000 0.980 79 H CA -0.581 55.479 56.048 0.019 0.000 1.286 79 H CB 1.346 31.125 29.762 0.029 0.000 1.541 79 H HN 0.672 nan 8.280 nan 0.000 0.521 80 D N 2.740 123.208 120.400 0.113 0.000 2.708 80 D HA -0.176 4.464 4.640 0.000 0.000 0.236 80 D C 1.414 177.738 176.300 0.040 0.000 1.146 80 D CA 1.778 55.818 54.000 0.066 0.000 0.662 80 D CB -1.222 39.619 40.800 0.068 0.000 1.059 80 D HN 1.146 nan 8.370 nan 0.000 0.428 81 G N -1.779 107.035 108.800 0.024 0.000 2.241 81 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 81 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 81 G C 0.278 175.183 174.900 0.009 0.000 0.998 81 G CA 0.245 45.351 45.100 0.010 0.000 0.621 81 G HN 0.437 nan 8.290 nan 0.000 0.519 82 I N 1.792 122.376 120.570 0.023 0.000 2.488 82 I HA 0.456 4.626 4.170 0.000 0.000 0.299 82 I C 0.581 176.707 176.117 0.014 0.000 0.984 82 I CA -0.414 60.901 61.300 0.026 0.000 1.250 82 I CB 1.222 39.251 38.000 0.048 0.000 1.389 82 I HN -0.017 nan 8.210 nan 0.000 0.488 83 T N 5.169 119.729 114.554 0.010 0.000 2.743 83 T HA 0.470 4.820 4.350 0.000 0.000 0.293 83 T C -0.021 174.699 174.700 0.033 0.000 0.945 83 T CA -0.331 61.767 62.100 -0.003 0.000 1.030 83 T CB 0.831 69.697 68.868 -0.004 0.000 0.912 83 T HN 0.258 nan 8.240 nan 0.000 0.483 84 V N 2.846 122.791 119.914 0.051 0.000 2.448 84 V HA 0.789 4.910 4.120 0.000 0.000 0.295 84 V C 0.026 176.170 176.094 0.085 0.000 1.025 84 V CA -0.991 61.377 62.300 0.113 0.000 0.859 84 V CB 1.466 33.448 31.823 0.265 0.000 0.988 84 V HN 1.027 nan 8.190 nan 0.000 0.431 85 A N 4.517 127.377 122.820 0.067 0.000 2.342 85 A HA 0.904 5.224 4.320 0.000 0.000 0.323 85 A C -0.997 176.621 177.584 0.057 0.000 1.125 85 A CA -0.581 51.485 52.037 0.048 0.000 0.785 85 A CB 1.762 20.775 19.000 0.022 0.000 1.221 85 A HN 0.669 nan 8.150 nan 0.000 0.463 86 V N 2.966 122.916 119.914 0.060 0.000 2.531 86 V HA 0.298 4.418 4.120 0.000 0.000 0.301 86 V C -0.378 175.778 176.094 0.103 0.000 1.034 86 V CA -0.439 61.904 62.300 0.071 0.000 0.865 86 V CB 1.613 33.473 31.823 0.061 0.000 0.995 86 V HN 0.992 nan 8.190 nan 0.000 0.424 87 H N 5.278 124.336 119.070 -0.019 0.000 2.594 87 H HA 0.530 5.086 4.556 -0.000 0.000 0.304 87 H C -0.359 174.957 175.328 -0.020 0.000 1.068 87 H CA -0.511 55.519 56.048 -0.031 0.000 1.308 87 H CB 0.831 30.560 29.762 -0.054 0.000 1.409 87 H HN 0.594 nan 8.280 nan 0.000 0.460 91 S N 0.000 115.701 115.700 0.002 0.000 2.498 91 S HA 0.000 4.470 4.470 0.000 0.000 0.327 91 S CA 0.000 58.201 58.200 0.001 0.000 1.107 91 S CB 0.000 63.201 63.200 0.001 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517