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 1m1p_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQKLSDFHAE SGGCESCHKD GTPSADGAFE FAQCQSCHGK LSEMDAVHKP DATA SEQUENCE HDGNLVCADC HAVHDMNVGQ KPTCESCHDD GRTSASVL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.006 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 Q N 0.836 120.635 119.800 -0.002 0.000 2.359 3 Q HA 0.522 4.862 4.340 -0.000 0.000 0.274 3 Q C -0.837 175.178 176.000 0.025 0.000 1.074 3 Q CA -0.953 54.867 55.803 0.028 0.000 0.810 3 Q CB 1.753 30.525 28.738 0.057 0.000 1.342 3 Q HN 0.372 nan 8.270 nan 0.000 0.427 4 K N 2.340 122.774 120.400 0.056 0.000 2.258 4 K HA 0.052 4.372 4.320 -0.000 0.000 0.264 4 K C 0.819 177.469 176.600 0.084 0.000 1.007 4 K CA -0.138 56.184 56.287 0.058 0.000 0.941 4 K CB 0.701 33.244 32.500 0.072 0.000 0.966 4 K HN 0.634 nan 8.250 nan 0.000 0.480 5 L N 2.761 124.030 121.223 0.077 0.000 2.141 5 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 5 L C 2.124 179.156 176.870 0.270 0.000 1.094 5 L CA 1.871 56.811 54.840 0.167 0.000 0.763 5 L CB -0.833 41.311 42.059 0.143 0.000 0.908 5 L HN 0.809 nan 8.230 nan 0.000 0.437 6 S N -1.417 114.305 115.700 0.037 0.000 2.359 6 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 6 S C 1.753 176.387 174.600 0.057 0.000 1.035 6 S CA 1.341 59.471 58.200 -0.116 0.000 1.018 6 S CB -0.823 61.973 63.200 -0.674 0.000 0.876 6 S HN 0.495 nan 8.310 nan 0.000 0.448 7 D N 0.646 121.100 120.400 0.090 0.000 2.144 7 D HA -0.000 4.639 4.640 -0.000 0.000 0.200 7 D C 1.539 177.932 176.300 0.155 0.000 0.978 7 D CA 0.787 54.858 54.000 0.118 0.000 0.833 7 D CB -0.482 40.385 40.800 0.112 0.000 0.961 7 D HN 0.467 nan 8.370 nan 0.000 0.470 8 F N 1.338 121.304 119.950 0.026 0.000 2.134 8 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 8 F C 2.204 177.974 175.800 -0.049 0.000 1.097 8 F CA 1.684 59.669 58.000 -0.026 0.000 1.264 8 F CB -0.403 38.559 39.000 -0.063 0.000 1.001 8 F HN 0.013 nan 8.300 nan 0.000 0.479 9 H N -0.599 118.460 119.070 -0.019 0.000 2.357 9 H HA 0.047 4.603 4.556 -0.000 0.000 0.301 9 H C 2.314 177.579 175.328 -0.105 0.000 1.082 9 H CA 1.567 57.545 56.048 -0.115 0.000 1.342 9 H CB -0.533 29.214 29.762 -0.026 0.000 1.389 9 H HN 0.314 nan 8.280 nan 0.000 0.511 10 A N 0.739 123.612 122.820 0.088 0.000 2.014 10 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 10 A C 2.360 179.952 177.584 0.013 0.000 1.163 10 A CA 1.524 53.593 52.037 0.053 0.000 0.652 10 A CB -0.876 18.169 19.000 0.075 0.000 0.808 10 A HN 0.583 nan 8.150 nan 0.000 0.449 11 E N 0.111 120.303 120.200 -0.014 0.000 2.070 11 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 11 E C 2.159 178.736 176.600 -0.040 0.000 1.004 11 E CA 2.475 58.860 56.400 -0.024 0.000 0.805 11 E CB -0.951 28.726 29.700 -0.038 0.000 0.744 11 E HN 1.092 nan 8.360 nan 0.000 0.451 12 S N -2.245 113.410 115.700 -0.075 0.000 2.524 12 S HA 0.366 4.836 4.470 -0.000 0.000 0.222 12 S C 2.365 176.936 174.600 -0.048 0.000 1.040 12 S CA 0.916 59.079 58.200 -0.062 0.000 0.915 12 S CB 0.380 63.532 63.200 -0.081 0.000 0.831 12 S HN 0.660 nan 8.310 nan 0.000 0.492 13 G N 1.205 109.975 108.800 -0.050 0.000 2.464 13 G HA2 0.442 4.402 3.960 -0.000 0.000 0.217 13 G HA3 0.442 4.402 3.960 -0.000 0.000 0.217 13 G C 0.955 175.858 174.900 0.006 0.000 1.138 13 G CA 0.185 45.272 45.100 -0.022 0.000 0.793 13 G HN 1.436 nan 8.290 nan 0.000 0.539 14 G N -1.917 106.893 108.800 0.017 0.000 2.721 14 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 14 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 14 G C 0.769 175.703 174.900 0.057 0.000 1.236 14 G CA -0.447 44.675 45.100 0.036 0.000 0.786 14 G HN 0.537 nan 8.290 nan 0.000 0.616 15 C N 0.646 119.997 119.300 0.084 0.000 2.403 15 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 15 C C 2.648 177.719 174.990 0.133 0.000 1.248 15 C CA 1.706 60.807 59.018 0.137 0.000 1.762 15 C CB -0.741 27.103 27.740 0.173 0.000 2.014 15 C HN 0.919 nan 8.230 nan 0.000 0.486 16 E N 2.133 122.396 120.200 0.105 0.000 2.478 16 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 16 E C 1.707 178.377 176.600 0.117 0.000 1.046 16 E CA 1.469 57.936 56.400 0.112 0.000 0.870 16 E CB -0.578 29.169 29.700 0.078 0.000 0.818 16 E HN 0.753 nan 8.360 nan 0.000 0.527 17 S N -0.460 115.282 115.700 0.070 0.000 2.428 17 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 17 S C 1.963 176.579 174.600 0.027 0.000 1.014 17 S CA 0.822 59.048 58.200 0.044 0.000 0.957 17 S CB -0.475 62.733 63.200 0.013 0.000 0.784 17 S HN 0.377 nan 8.310 nan 0.000 0.499 18 C N 0.384 119.673 119.300 -0.018 0.000 2.689 18 C HA 0.417 4.877 4.460 -0.000 0.000 0.336 18 C C 0.485 175.490 174.990 0.025 0.000 1.304 18 C CA -0.424 58.526 59.018 -0.112 0.000 1.860 18 C CB -0.620 26.901 27.740 -0.365 0.000 2.405 18 C HN 0.571 nan 8.230 nan 0.000 0.557 19 H N 1.288 120.502 119.070 0.239 0.000 2.489 19 H HA 0.257 4.813 4.556 -0.000 0.000 0.343 19 H C -0.307 174.998 175.328 -0.037 0.000 1.086 19 H CA -0.238 55.895 56.048 0.141 0.000 1.198 19 H CB 0.851 30.654 29.762 0.068 0.000 1.490 19 H HN 0.241 nan 8.280 nan 0.000 0.504 20 K N 3.051 123.209 120.400 -0.403 0.000 2.419 20 K HA -0.096 4.224 4.320 -0.000 0.000 0.282 20 K C -0.402 176.062 176.600 -0.228 0.000 1.056 20 K CA 0.209 56.097 56.287 -0.665 0.000 1.035 20 K CB 0.078 31.870 32.500 -1.179 0.000 0.921 20 K HN 0.607 nan 8.250 nan 0.000 0.472 21 D N 3.456 123.794 120.400 -0.102 0.000 2.911 21 D HA -0.210 4.430 4.640 -0.000 0.000 0.227 21 D C 0.691 176.985 176.300 -0.010 0.000 1.164 21 D CA 1.526 55.501 54.000 -0.042 0.000 0.782 21 D CB -1.346 39.415 40.800 -0.065 0.000 1.094 21 D HN 1.047 nan 8.370 nan 0.000 0.425 22 G N -1.446 107.379 108.800 0.042 0.000 2.184 22 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 22 G C 0.394 175.298 174.900 0.007 0.000 0.975 22 G CA 0.699 45.848 45.100 0.083 0.000 0.642 22 G HN 0.511 nan 8.290 nan 0.000 0.536 23 T N 3.430 117.953 114.554 -0.051 0.000 2.779 23 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 23 T C -2.215 172.364 174.700 -0.202 0.000 0.987 23 T CA -0.874 61.139 62.100 -0.145 0.000 0.966 23 T CB 2.668 71.472 68.868 -0.106 0.000 0.933 23 T HN 0.143 nan 8.240 nan 0.000 0.442 24 P HA 0.130 nan 4.420 nan 0.000 0.268 24 P C 0.018 177.281 177.300 -0.061 0.000 1.205 24 P CA -0.337 62.599 63.100 -0.273 0.000 0.771 24 P CB 0.502 31.996 31.700 -0.344 0.000 0.858 25 S N 1.416 117.149 115.700 0.055 0.000 2.614 25 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 25 S C 1.401 176.025 174.600 0.040 0.000 1.303 25 S CA -0.031 58.199 58.200 0.049 0.000 1.000 25 S CB 0.725 63.996 63.200 0.118 0.000 0.935 25 S HN 0.505 nan 8.310 nan 0.000 0.551 26 A N 0.809 123.646 122.820 0.029 0.000 2.016 26 A HA 0.041 4.360 4.320 -0.000 0.000 0.217 26 A C 1.542 179.148 177.584 0.036 0.000 1.162 26 A CA 1.209 53.259 52.037 0.022 0.000 0.662 26 A CB -0.674 18.334 19.000 0.012 0.000 0.812 26 A HN 0.948 nan 8.150 nan 0.000 0.450 27 D N -3.374 117.061 120.400 0.057 0.000 2.441 27 D HA 0.266 4.906 4.640 -0.000 0.000 0.210 27 D C 1.180 177.526 176.300 0.077 0.000 1.102 27 D CA 0.877 54.912 54.000 0.058 0.000 0.840 27 D CB -0.481 40.354 40.800 0.059 0.000 0.990 27 D HN 0.689 nan 8.370 nan 0.000 0.505 28 G N 0.357 109.225 108.800 0.113 0.000 2.184 28 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.264 28 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.264 28 G C 1.271 176.289 174.900 0.197 0.000 0.975 28 G CA 0.723 45.912 45.100 0.147 0.000 0.642 28 G HN 0.773 nan 8.290 nan 0.000 0.536 29 A N -0.228 122.712 122.820 0.201 0.000 1.873 29 A HA 0.298 4.618 4.320 -0.000 0.000 0.215 29 A C 1.969 179.705 177.584 0.254 0.000 1.186 29 A CA 2.050 54.230 52.037 0.238 0.000 0.616 29 A CB -0.463 18.649 19.000 0.186 0.000 0.823 29 A HN 1.116 nan 8.150 nan 0.000 0.442 30 F N 0.938 120.957 119.950 0.115 0.000 2.095 30 F HA -0.205 4.321 4.527 -0.000 0.000 0.298 30 F C 2.185 178.036 175.800 0.085 0.000 1.104 30 F CA 2.355 60.407 58.000 0.087 0.000 1.232 30 F CB -0.156 38.892 39.000 0.079 0.000 0.987 30 F HN 0.277 nan 8.300 nan 0.000 0.475 31 E N -0.171 120.211 120.200 0.304 0.000 2.077 31 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 31 E C 1.940 178.612 176.600 0.120 0.000 0.989 31 E CA 1.539 58.045 56.400 0.177 0.000 0.800 31 E CB -0.736 29.086 29.700 0.202 0.000 0.746 31 E HN 0.465 nan 8.360 nan 0.000 0.452 32 F N 1.244 121.197 119.950 0.005 0.000 2.095 32 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 32 F C 2.097 177.862 175.800 -0.057 0.000 1.104 32 F CA 1.402 59.397 58.000 -0.009 0.000 1.232 32 F CB -0.823 38.188 39.000 0.019 0.000 0.987 32 F HN 0.021 nan 8.300 nan 0.000 0.475 33 A N 0.024 122.719 122.820 -0.210 0.000 1.940 33 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 33 A C 2.103 179.483 177.584 -0.339 0.000 1.176 33 A CA 1.768 53.586 52.037 -0.365 0.000 0.631 33 A CB -0.694 18.108 19.000 -0.330 0.000 0.814 33 A HN 0.494 nan 8.150 nan 0.000 0.446 34 Q N -0.409 119.196 119.800 -0.324 0.000 2.079 34 Q HA -0.129 4.210 4.340 -0.000 0.000 0.200 34 Q C 2.405 178.318 176.000 -0.144 0.000 0.974 34 Q CA 1.623 57.270 55.803 -0.260 0.000 0.840 34 Q CB -1.357 27.238 28.738 -0.238 0.000 0.898 34 Q HN 0.759 nan 8.270 nan 0.000 0.430 35 C N 1.048 120.303 119.300 -0.075 0.000 2.413 35 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 35 C C 2.634 177.639 174.990 0.025 0.000 1.248 35 C CA 0.907 59.947 59.018 0.037 0.000 1.742 35 C CB -1.037 26.765 27.740 0.103 0.000 2.017 35 C HN 0.561 nan 8.230 nan 0.000 0.481 36 Q N 1.276 121.008 119.800 -0.114 0.000 2.167 36 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 36 Q C 2.454 178.379 176.000 -0.125 0.000 0.970 36 Q CA 1.783 57.502 55.803 -0.140 0.000 0.855 36 Q CB -0.273 28.281 28.738 -0.306 0.000 0.911 36 Q HN 0.886 nan 8.270 nan 0.000 0.438 37 S N -0.193 115.413 115.700 -0.156 0.000 2.370 37 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 37 S C 2.013 176.531 174.600 -0.135 0.000 1.033 37 S CA 1.366 59.480 58.200 -0.144 0.000 1.011 37 S CB -0.621 62.483 63.200 -0.161 0.000 0.852 37 S HN 0.465 nan 8.310 nan 0.000 0.457 38 C N 0.291 119.491 119.300 -0.167 0.000 2.590 38 C HA 0.360 4.820 4.460 -0.000 0.000 0.272 38 C C 2.201 176.979 174.990 -0.352 0.000 1.338 38 C CA -0.049 58.805 59.018 -0.274 0.000 1.746 38 C CB -1.182 26.337 27.740 -0.369 0.000 2.020 38 C HN 0.663 nan 8.230 nan 0.000 0.531 39 H N -0.256 118.780 119.070 -0.056 0.000 3.058 39 H HA 0.330 4.886 4.556 -0.000 0.000 0.258 39 H C 1.334 176.624 175.328 -0.064 0.000 1.015 39 H CA 1.262 57.278 56.048 -0.054 0.000 1.210 39 H CB 0.713 30.445 29.762 -0.051 0.000 1.481 39 H HN 0.509 nan 8.280 nan 0.000 0.492 40 G N 1.362 110.180 108.800 0.030 0.000 2.592 40 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.684 40 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.684 40 G C -0.994 173.897 174.900 -0.016 0.000 1.291 40 G CA -0.880 44.215 45.100 -0.008 0.000 0.891 40 G HN 0.127 nan 8.290 nan 0.000 0.544 41 K N -0.352 120.038 120.400 -0.018 0.000 2.118 41 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 41 K C 1.522 178.153 176.600 0.051 0.000 0.961 41 K CA -0.867 55.417 56.287 -0.005 0.000 0.876 41 K CB 1.773 34.262 32.500 -0.019 0.000 1.077 41 K HN 0.354 nan 8.250 nan 0.000 0.440 42 L N 1.007 122.299 121.223 0.116 0.000 2.127 42 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 42 L C 2.342 179.284 176.870 0.120 0.000 1.089 42 L CA 1.576 56.514 54.840 0.163 0.000 0.757 42 L CB -0.539 41.659 42.059 0.232 0.000 0.899 42 L HN 0.778 nan 8.230 nan 0.000 0.434 43 S N -0.766 114.986 115.700 0.087 0.000 2.469 43 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 43 S C 1.456 176.084 174.600 0.046 0.000 0.998 43 S CA 1.129 59.366 58.200 0.062 0.000 0.957 43 S CB -0.306 62.922 63.200 0.046 0.000 0.764 43 S HN 0.578 nan 8.310 nan 0.000 0.514 44 E N 0.019 120.243 120.200 0.040 0.000 2.481 44 E HA 0.303 4.653 4.350 -0.000 0.000 0.198 44 E C 0.423 177.037 176.600 0.023 0.000 1.027 44 E CA -0.047 56.367 56.400 0.023 0.000 0.900 44 E CB 0.164 29.869 29.700 0.009 0.000 0.993 44 E HN 0.596 nan 8.360 nan 0.000 0.482 45 M N 1.124 120.749 119.600 0.041 0.000 2.686 45 M HA 0.156 4.636 4.480 -0.000 0.000 0.262 45 M C 0.180 176.527 176.300 0.078 0.000 1.139 45 M CA -1.048 54.270 55.300 0.030 0.000 0.928 45 M CB 0.613 33.203 32.600 -0.017 0.000 1.482 45 M HN -0.110 nan 8.290 nan 0.000 0.545 46 D N 0.362 120.825 120.400 0.104 0.000 2.380 46 D HA 0.179 4.819 4.640 -0.000 0.000 0.254 46 D C 0.662 177.050 176.300 0.146 0.000 1.288 46 D CA -0.244 53.831 54.000 0.123 0.000 1.008 46 D CB 0.223 41.100 40.800 0.129 0.000 1.099 46 D HN 0.609 nan 8.370 nan 0.000 0.537 47 A N -0.584 122.296 122.820 0.100 0.000 2.172 47 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 47 A C 2.105 179.731 177.584 0.070 0.000 1.154 47 A CA 0.759 52.836 52.037 0.067 0.000 0.701 47 A CB -0.630 18.391 19.000 0.036 0.000 0.789 47 A HN 0.349 nan 8.150 nan 0.000 0.465 48 V N -1.148 118.825 119.914 0.100 0.000 2.535 48 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 48 V C 2.214 178.355 176.094 0.078 0.000 1.045 48 V CA 2.112 64.441 62.300 0.049 0.000 1.058 48 V CB -0.771 31.028 31.823 -0.041 0.000 0.689 48 V HN 0.708 nan 8.190 nan 0.000 0.461 49 H N -0.101 119.067 119.070 0.164 0.000 2.355 49 H HA 0.004 4.560 4.556 -0.000 0.000 0.303 49 H C 2.254 177.703 175.328 0.202 0.000 1.061 49 H CA 1.537 57.705 56.048 0.199 0.000 1.368 49 H CB -0.006 29.834 29.762 0.130 0.000 1.412 49 H HN 0.224 nan 8.280 nan 0.000 0.523 50 K N 0.468 121.008 120.400 0.232 0.000 2.074 50 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 50 K C -0.886 175.745 176.600 0.052 0.000 1.048 50 K CA 1.504 57.869 56.287 0.130 0.000 0.926 50 K CB -0.587 31.965 32.500 0.085 0.000 0.713 50 K HN 0.256 nan 8.250 nan 0.000 0.444 51 P HA -0.114 nan 4.420 nan 0.000 0.223 51 P C -0.046 177.080 177.300 -0.290 0.000 1.144 51 P CA 1.358 64.337 63.100 -0.202 0.000 0.783 51 P CB -0.042 31.465 31.700 -0.322 0.000 0.771 52 H N -2.256 116.847 119.070 0.055 0.000 2.551 52 H HA 0.106 4.662 4.556 -0.000 0.000 0.271 52 H C 0.357 175.723 175.328 0.063 0.000 0.984 52 H CA -0.319 55.759 56.048 0.049 0.000 1.164 52 H CB -0.377 29.405 29.762 0.034 0.000 1.437 52 H HN 0.039 nan 8.280 nan 0.000 0.550 53 D N 0.310 120.794 120.400 0.139 0.000 2.451 53 D HA 0.097 4.736 4.640 -0.000 0.000 0.254 53 D C 1.403 177.761 176.300 0.096 0.000 1.204 53 D CA 1.462 55.542 54.000 0.132 0.000 0.896 53 D CB 0.133 40.996 40.800 0.106 0.000 1.136 53 D HN 0.545 nan 8.370 nan 0.000 0.499 54 G N 4.100 112.965 108.800 0.108 0.000 2.195 54 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 54 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 54 G C 0.978 175.907 174.900 0.048 0.000 0.984 54 G CA 0.364 45.509 45.100 0.075 0.000 0.633 54 G HN 0.600 nan 8.290 nan 0.000 0.525 55 N N -0.550 118.182 118.700 0.053 0.000 2.382 55 N HA 0.280 5.020 4.740 -0.000 0.000 0.200 55 N C 0.629 176.144 175.510 0.009 0.000 1.122 55 N CA 0.406 53.477 53.050 0.035 0.000 0.870 55 N CB 1.016 39.534 38.487 0.052 0.000 1.176 55 N HN 0.415 nan 8.380 nan 0.000 0.474 56 L N 1.287 122.515 121.223 0.008 0.000 2.350 56 L HA 0.534 4.874 4.340 -0.000 0.000 0.260 56 L C -0.163 176.572 176.870 -0.224 0.000 1.015 56 L CA -1.238 53.555 54.840 -0.078 0.000 0.821 56 L CB 2.646 44.678 42.059 -0.045 0.000 1.370 56 L HN -0.215 nan 8.230 nan 0.000 0.416 57 V N -2.715 116.967 119.914 -0.386 0.000 2.973 57 V HA 0.283 4.403 4.120 -0.000 0.000 0.314 57 V C 1.030 177.000 176.094 -0.207 0.000 1.066 57 V CA -0.533 61.336 62.300 -0.718 0.000 1.021 57 V CB 1.402 32.646 31.823 -0.965 0.000 1.076 57 V HN 1.038 nan 8.190 nan 0.000 0.462 58 C N 1.542 120.860 119.300 0.031 0.000 2.401 58 C HA -0.084 4.375 4.460 -0.000 0.000 0.276 58 C C 3.023 178.095 174.990 0.136 0.000 1.233 58 C CA 1.513 60.652 59.018 0.202 0.000 1.753 58 C CB -1.918 25.995 27.740 0.288 0.000 2.029 58 C HN 1.100 nan 8.230 nan 0.000 0.478 59 A N 0.513 123.378 122.820 0.076 0.000 2.172 59 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 59 A C 1.641 179.230 177.584 0.009 0.000 1.154 59 A CA 1.630 53.706 52.037 0.066 0.000 0.701 59 A CB -0.463 18.577 19.000 0.067 0.000 0.789 59 A HN 0.594 nan 8.150 nan 0.000 0.465 60 D N -1.014 119.358 120.400 -0.046 0.000 2.269 60 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 60 D C 1.577 177.814 176.300 -0.105 0.000 0.963 60 D CA 1.084 55.037 54.000 -0.078 0.000 0.864 60 D CB -0.037 40.698 40.800 -0.108 0.000 0.936 60 D HN 0.509 nan 8.370 nan 0.000 0.505 61 C N -0.711 118.509 119.300 -0.133 0.000 2.378 61 C HA 0.101 4.561 4.460 -0.000 0.000 0.389 61 C C 0.919 175.767 174.990 -0.236 0.000 1.394 61 C CA -0.306 58.569 59.018 -0.239 0.000 2.275 61 C CB -0.197 27.303 27.740 -0.400 0.000 2.567 61 C HN 0.294 nan 8.230 nan 0.000 0.556 62 H N 1.786 120.844 119.070 -0.020 0.000 2.969 62 H HA 0.402 4.958 4.556 -0.000 0.000 0.269 62 H C 0.135 175.471 175.328 0.013 0.000 1.223 62 H CA 0.177 56.226 56.048 0.001 0.000 1.400 62 H CB 0.244 30.015 29.762 0.014 0.000 1.500 62 H HN 0.365 nan 8.280 nan 0.000 0.486 63 A N 4.331 127.209 122.820 0.097 0.000 2.671 63 A HA 0.173 4.493 4.320 -0.000 0.000 0.306 63 A C 1.660 179.309 177.584 0.108 0.000 1.473 63 A CA -0.464 51.629 52.037 0.094 0.000 1.155 63 A CB -0.586 18.452 19.000 0.063 0.000 1.123 63 A HN 0.623 nan 8.150 nan 0.000 0.545 64 V N -0.275 119.699 119.914 0.101 0.000 2.667 64 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 64 V C 1.563 177.644 176.094 -0.023 0.000 1.065 64 V CA 1.886 64.204 62.300 0.030 0.000 1.083 64 V CB -1.107 30.682 31.823 -0.057 0.000 0.692 64 V HN 0.849 nan 8.190 nan 0.000 0.468 65 H N 0.216 119.338 119.070 0.086 0.000 2.548 65 H HA 0.109 4.665 4.556 -0.000 0.000 0.268 65 H C 1.136 176.503 175.328 0.064 0.000 0.975 65 H CA 1.328 57.425 56.048 0.081 0.000 1.195 65 H CB 0.391 30.200 29.762 0.079 0.000 1.397 65 H HN 0.571 nan 8.280 nan 0.000 0.572 66 D N -0.375 120.115 120.400 0.149 0.000 2.454 66 D HA 0.103 4.743 4.640 -0.000 0.000 0.219 66 D C 0.614 176.953 176.300 0.065 0.000 1.081 66 D CA 0.243 54.301 54.000 0.097 0.000 0.867 66 D CB 1.032 41.880 40.800 0.080 0.000 1.054 66 D HN 0.206 nan 8.370 nan 0.000 0.500 67 M N 0.898 120.535 119.600 0.063 0.000 2.423 67 M HA 0.260 4.740 4.480 -0.000 0.000 0.335 67 M C 0.012 176.333 176.300 0.034 0.000 1.177 67 M CA -0.678 54.650 55.300 0.045 0.000 1.038 67 M CB 1.538 34.171 32.600 0.055 0.000 1.641 67 M HN -0.311 nan 8.290 nan 0.000 0.455 68 N N 0.700 119.407 118.700 0.012 0.000 2.483 68 N HA 0.265 5.005 4.740 -0.000 0.000 0.269 68 N C -0.797 174.680 175.510 -0.054 0.000 1.209 68 N CA -0.402 52.639 53.050 -0.015 0.000 0.969 68 N CB 0.957 39.431 38.487 -0.021 0.000 1.173 68 N HN 0.359 nan 8.380 nan 0.000 0.475 69 V N 0.989 120.827 119.914 -0.128 0.000 2.644 69 V HA 0.126 4.246 4.120 -0.000 0.000 0.305 69 V C 1.584 177.572 176.094 -0.176 0.000 1.053 69 V CA 1.449 63.590 62.300 -0.264 0.000 1.186 69 V CB -0.048 31.462 31.823 -0.522 0.000 0.895 69 V HN 1.033 nan 8.190 nan 0.000 0.490 70 G N 3.257 111.969 108.800 -0.147 0.000 2.199 70 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 70 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 70 G C 0.329 175.208 174.900 -0.035 0.000 0.982 70 G CA 0.384 45.434 45.100 -0.084 0.000 0.632 70 G HN 0.792 nan 8.290 nan 0.000 0.529 71 Q N 1.129 120.916 119.800 -0.022 0.000 2.295 71 Q HA 0.480 4.819 4.340 -0.000 0.000 0.259 71 Q C -0.014 175.999 176.000 0.021 0.000 0.976 71 Q CA -0.244 55.559 55.803 -0.001 0.000 0.923 71 Q CB 0.292 29.031 28.738 0.001 0.000 1.185 71 Q HN 0.432 nan 8.270 nan 0.000 0.410 72 K N 5.154 125.559 120.400 0.010 0.000 2.172 72 K HA 0.371 4.691 4.320 -0.000 0.000 0.276 72 K C -2.349 174.229 176.600 -0.036 0.000 1.013 72 K CA -1.795 54.496 56.287 0.006 0.000 0.913 72 K CB 0.805 33.307 32.500 0.003 0.000 1.055 72 K HN 0.473 nan 8.250 nan 0.000 0.461 73 P HA -0.022 nan 4.420 nan 0.000 0.268 73 P C -0.637 176.603 177.300 -0.101 0.000 1.204 73 P CA -0.179 62.837 63.100 -0.139 0.000 0.768 73 P CB 0.541 32.067 31.700 -0.289 0.000 0.842 74 T N -0.814 113.697 114.554 -0.072 0.000 2.929 74 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 74 T C 0.900 175.579 174.700 -0.036 0.000 1.014 74 T CA -0.629 61.443 62.100 -0.046 0.000 1.051 74 T CB 0.686 69.537 68.868 -0.028 0.000 1.028 74 T HN 0.387 nan 8.240 nan 0.000 0.485 75 C N 1.247 120.543 119.300 -0.007 0.000 2.495 75 C HA 0.046 4.506 4.460 -0.000 0.000 0.275 75 C C 2.613 177.648 174.990 0.075 0.000 1.392 75 C CA 0.181 59.229 59.018 0.049 0.000 1.766 75 C CB -1.107 26.670 27.740 0.061 0.000 1.933 75 C HN 1.010 nan 8.230 nan 0.000 0.519 76 E N 1.542 121.763 120.200 0.034 0.000 2.478 76 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 76 E C 1.472 178.074 176.600 0.003 0.000 1.046 76 E CA 0.815 57.233 56.400 0.030 0.000 0.870 76 E CB -0.501 29.209 29.700 0.016 0.000 0.818 76 E HN 0.511 nan 8.360 nan 0.000 0.527 77 S N -0.009 115.682 115.700 -0.016 0.000 2.419 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 77 S C 1.576 176.139 174.600 -0.061 0.000 1.019 77 S CA 1.364 59.541 58.200 -0.039 0.000 0.982 77 S CB -0.094 63.073 63.200 -0.054 0.000 0.789 77 S HN 0.510 nan 8.310 nan 0.000 0.490 78 C N -1.477 117.774 119.300 -0.081 0.000 3.484 78 C HA 0.313 4.773 4.460 -0.000 0.000 0.543 78 C C 0.407 175.258 174.990 -0.231 0.000 1.395 78 C CA -0.601 58.308 59.018 -0.181 0.000 2.412 78 C CB -0.230 27.337 27.740 -0.288 0.000 3.532 78 C HN 0.489 nan 8.230 nan 0.000 0.584 79 H N 1.692 120.758 119.070 -0.006 0.000 2.458 79 H HA 0.250 4.806 4.556 -0.000 0.000 0.330 79 H C -0.553 174.772 175.328 -0.005 0.000 1.111 79 H CA 0.136 56.184 56.048 -0.000 0.000 1.245 79 H CB 1.191 30.957 29.762 0.007 0.000 1.456 79 H HN 0.256 nan 8.280 nan 0.000 0.488 80 D N 0.874 121.344 120.400 0.117 0.000 2.342 80 D HA -0.042 4.598 4.640 -0.000 0.000 0.221 80 D C 0.692 177.020 176.300 0.047 0.000 1.101 80 D CA 0.215 54.250 54.000 0.058 0.000 0.837 80 D CB 0.337 41.157 40.800 0.034 0.000 0.938 80 D HN 0.598 nan 8.370 nan 0.000 0.508 81 D N -0.861 119.572 120.400 0.054 0.000 2.440 81 D HA 0.132 4.772 4.640 -0.000 0.000 0.216 81 D C 1.437 177.742 176.300 0.008 0.000 1.150 81 D CA -0.198 53.816 54.000 0.023 0.000 0.832 81 D CB 0.002 40.809 40.800 0.013 0.000 0.992 81 D HN 0.070 nan 8.370 nan 0.000 0.502 82 G N 2.003 110.812 108.800 0.015 0.000 2.153 82 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 82 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 82 G C 0.361 175.254 174.900 -0.011 0.000 0.994 82 G CA 0.289 45.391 45.100 0.003 0.000 0.698 82 G HN 0.758 nan 8.290 nan 0.000 0.521 83 R N -0.285 120.199 120.500 -0.027 0.000 2.738 83 R HA 0.565 4.905 4.340 -0.000 0.000 0.268 83 R C 0.200 176.477 176.300 -0.039 0.000 1.062 83 R CA 0.538 56.604 56.100 -0.055 0.000 1.158 83 R CB 0.350 30.573 30.300 -0.127 0.000 1.046 83 R HN 0.609 nan 8.270 nan 0.000 0.493 84 T N -2.462 112.069 114.554 -0.039 0.000 2.883 84 T HA 0.147 4.497 4.350 -0.000 0.000 0.301 84 T C 0.682 175.366 174.700 -0.026 0.000 1.158 84 T CA -0.476 61.608 62.100 -0.026 0.000 1.007 84 T CB 1.728 70.586 68.868 -0.018 0.000 1.186 84 T HN 0.587 nan 8.240 nan 0.000 0.499 85 S N 0.785 116.472 115.700 -0.021 0.000 2.370 85 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 85 S C 2.399 176.997 174.600 -0.003 0.000 1.033 85 S CA 1.819 60.012 58.200 -0.012 0.000 1.011 85 S CB -1.137 62.057 63.200 -0.010 0.000 0.852 85 S HN 1.022 nan 8.310 nan 0.000 0.457 86 A N 0.570 123.387 122.820 -0.005 0.000 1.917 86 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 86 A C 2.481 180.063 177.584 -0.004 0.000 1.182 86 A CA 2.350 54.386 52.037 -0.002 0.000 0.633 86 A CB -1.509 17.488 19.000 -0.004 0.000 0.819 86 A HN 0.632 nan 8.150 nan 0.000 0.448 87 S N -0.975 114.719 115.700 -0.010 0.000 2.355 87 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 87 S C 1.849 176.442 174.600 -0.011 0.000 1.031 87 S CA 1.598 59.790 58.200 -0.013 0.000 0.993 87 S CB -0.398 62.790 63.200 -0.021 0.000 0.859 87 S HN 0.292 nan 8.310 nan 0.000 0.453 88 V N 1.720 121.627 119.914 -0.012 0.000 2.719 88 V HA 0.146 4.266 4.120 -0.000 0.000 0.252 88 V C 1.338 177.436 176.094 0.006 0.000 1.065 88 V CA 0.813 63.108 62.300 -0.008 0.000 1.086 88 V CB -0.512 31.303 31.823 -0.013 0.000 0.700 88 V HN 0.355 nan 8.190 nan 0.000 0.467 89 L N 0.000 121.230 121.223 0.012 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 89 L CA 0.000 54.853 54.840 0.021 0.000 0.813 89 L CB 0.000 42.077 42.059 0.030 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502