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 1v55_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 S N -1.710 113.960 115.700 -0.051 0.000 2.817 2 S HA 0.540 5.010 4.470 -0.000 0.000 0.262 2 S C 0.836 175.368 174.600 -0.113 0.000 1.051 2 S CA 1.649 59.794 58.200 -0.091 0.000 1.185 2 S CB -0.361 62.776 63.200 -0.106 0.000 1.152 2 S HN 2.655 nan 8.310 nan 0.000 0.653 3 A N 1.189 123.962 122.820 -0.078 0.000 3.436 3 A HA 0.129 4.449 4.320 -0.000 0.000 0.280 3 A C 1.017 178.556 177.584 -0.076 0.000 2.214 3 A CA 0.936 52.926 52.037 -0.078 0.000 0.911 3 A CB -1.915 17.026 19.000 -0.098 0.000 1.300 3 A HN 1.945 nan 8.150 nan 0.000 0.567 4 A N -2.285 120.479 122.820 -0.094 0.000 2.405 4 A HA 0.356 4.676 4.320 -0.000 0.000 0.220 4 A C 0.559 178.085 177.584 -0.096 0.000 2.887 4 A CA 1.111 53.099 52.037 -0.082 0.000 1.579 4 A CB -0.780 18.182 19.000 -0.062 0.000 0.170 4 A HN 0.827 nan 8.150 nan 0.000 0.557 5 K N -1.170 119.153 120.400 -0.128 0.000 4.324 5 K HA 0.724 5.044 4.320 -0.000 0.000 0.228 5 K C 1.354 177.864 176.600 -0.151 0.000 1.063 5 K CA 0.076 56.274 56.287 -0.148 0.000 1.901 5 K CB 0.323 32.705 32.500 -0.197 0.000 2.896 5 K HN 0.541 nan 8.250 nan 0.000 0.708 6 G N -0.235 108.458 108.800 -0.178 0.000 4.314 6 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.166 6 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.166 6 G C 0.399 175.223 174.900 -0.126 0.000 1.213 6 G CA 0.722 45.729 45.100 -0.154 0.000 1.027 6 G HN 0.569 nan 8.290 nan 0.000 0.352 7 D N 0.325 120.677 120.400 -0.081 0.000 1.580 7 D HA -0.430 4.210 4.640 -0.000 0.000 0.625 7 D C 1.514 177.865 176.300 0.085 0.000 0.627 7 D CA 3.395 57.388 54.000 -0.011 0.000 1.731 7 D CB -0.494 40.280 40.800 -0.045 0.000 0.240 7 D HN 0.539 nan 8.370 nan 0.000 0.217 8 H N -2.356 116.670 119.070 -0.074 0.000 4.184 8 H HA -0.205 4.351 4.556 -0.000 0.000 0.200 8 H C 1.402 176.721 175.328 -0.016 0.000 0.912 8 H CA 1.705 57.729 56.048 -0.041 0.000 1.218 8 H CB -1.712 28.029 29.762 -0.035 0.000 1.119 8 H HN 0.377 nan 8.280 nan 0.000 0.340 9 G N -0.500 108.347 108.800 0.078 0.000 2.625 9 G HA2 0.353 4.313 3.960 -0.000 0.000 0.214 9 G HA3 0.353 4.313 3.960 -0.000 0.000 0.214 9 G C 0.831 175.745 174.900 0.023 0.000 1.132 9 G CA 0.958 46.084 45.100 0.042 0.000 0.782 9 G HN 0.863 nan 8.290 nan 0.000 0.538 13 A N -0.374 122.559 122.820 0.188 0.000 1.933 13 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 13 A C 2.225 179.921 177.584 0.187 0.000 1.175 13 A CA 2.303 54.453 52.037 0.190 0.000 0.628 13 A CB -0.465 18.604 19.000 0.115 0.000 0.814 13 A HN 0.632 nan 8.150 nan 0.000 0.444 14 R N -0.936 119.650 120.500 0.142 0.000 2.081 14 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 14 R C 2.146 178.543 176.300 0.163 0.000 1.131 14 R CA 1.958 58.137 56.100 0.132 0.000 0.960 14 R CB -0.507 29.852 30.300 0.098 0.000 0.856 14 R HN 0.498 nan 8.270 nan 0.000 0.436 15 T N -0.500 114.123 114.554 0.115 0.000 2.746 15 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 15 T C 1.110 175.741 174.700 -0.114 0.000 1.039 15 T CA 1.576 63.674 62.100 -0.003 0.000 1.142 15 T CB -0.272 68.503 68.868 -0.155 0.000 0.866 15 T HN 0.454 nan 8.240 nan 0.000 0.444 16 W N 1.476 122.814 121.300 0.064 0.000 2.467 16 W HA 0.123 4.783 4.660 -0.000 0.000 0.275 16 W C 2.659 179.189 176.519 0.017 0.000 1.239 16 W CA 0.055 57.415 57.345 0.024 0.000 1.266 16 W CB -0.087 29.370 29.460 -0.005 0.000 1.112 16 W HN 0.050 nan 8.180 nan 0.000 0.576 17 R N 0.224 120.852 120.500 0.214 0.000 2.093 17 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 17 R C 2.075 178.495 176.300 0.200 0.000 1.101 17 R CA 1.133 57.311 56.100 0.129 0.000 0.979 17 R CB -1.010 29.394 30.300 0.172 0.000 0.877 17 R HN 0.278 nan 8.270 nan 0.000 0.441 18 F N 1.221 121.201 119.950 0.049 0.000 2.095 18 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 18 F C 1.976 177.775 175.800 -0.001 0.000 1.104 18 F CA 0.952 58.977 58.000 0.042 0.000 1.232 18 F CB 0.039 39.031 39.000 -0.014 0.000 0.987 18 F HN 0.021 nan 8.300 nan 0.000 0.475 19 L N -0.387 120.897 121.223 0.100 0.000 2.093 19 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 19 L C 2.324 179.214 176.870 0.032 0.000 1.085 19 L CA 1.527 56.343 54.840 -0.042 0.000 0.755 19 L CB -0.957 40.978 42.059 -0.207 0.000 0.904 19 L HN 0.126 nan 8.230 nan 0.000 0.435 20 T N -0.351 114.206 114.554 0.005 0.000 2.674 20 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 20 T C 1.577 176.191 174.700 -0.143 0.000 1.039 20 T CA 1.635 63.646 62.100 -0.148 0.000 1.150 20 T CB -0.337 68.292 68.868 -0.399 0.000 0.864 20 T HN 0.190 nan 8.240 nan 0.000 0.427 21 F N 0.571 120.590 119.950 0.114 0.000 2.416 21 F HA 0.235 4.762 4.527 -0.000 0.000 0.296 21 F C 2.578 178.441 175.800 0.104 0.000 1.099 21 F CA 0.194 58.247 58.000 0.089 0.000 1.427 21 F CB -0.041 38.998 39.000 0.064 0.000 1.079 21 F HN 0.234 nan 8.300 nan 0.000 0.536 22 G N -0.777 108.218 108.800 0.326 0.000 2.662 22 G HA2 0.041 4.001 3.960 -0.000 0.000 0.212 22 G HA3 0.041 4.001 3.960 -0.000 0.000 0.212 22 G C 1.109 176.090 174.900 0.135 0.000 1.141 22 G CA 0.508 45.771 45.100 0.272 0.000 0.797 22 G HN 0.255 nan 8.290 nan 0.000 0.531 23 L N -0.614 120.659 121.223 0.084 0.000 2.691 23 L HA 0.630 4.970 4.340 -0.000 0.000 0.185 23 L C 2.667 179.555 176.870 0.029 0.000 1.081 23 L CA 1.377 56.234 54.840 0.028 0.000 0.865 23 L CB -0.658 41.387 42.059 -0.024 0.000 1.370 23 L HN 0.034 nan 8.230 nan 0.000 0.488 24 A N 0.657 123.494 122.820 0.028 0.000 1.841 24 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 24 A C 2.179 179.778 177.584 0.026 0.000 1.199 24 A CA 2.433 54.482 52.037 0.020 0.000 0.621 24 A CB -1.214 17.794 19.000 0.013 0.000 0.835 24 A HN 0.469 nan 8.150 nan 0.000 0.445 25 L N -0.647 120.604 121.223 0.047 0.000 2.083 25 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 25 L C -0.479 176.430 176.870 0.065 0.000 1.083 25 L CA 1.392 56.275 54.840 0.072 0.000 0.752 25 L CB -1.423 40.723 42.059 0.145 0.000 0.899 25 L HN 0.263 nan 8.230 nan 0.000 0.433 26 P HA -0.095 nan 4.420 nan 0.000 0.217 26 P C 1.759 179.070 177.300 0.020 0.000 1.150 26 P CA 1.210 64.340 63.100 0.050 0.000 0.832 26 P CB 0.134 31.868 31.700 0.057 0.000 0.787 27 S N -0.819 114.889 115.700 0.012 0.000 2.368 27 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 27 S C 1.968 176.554 174.600 -0.025 0.000 1.030 27 S CA 1.130 59.324 58.200 -0.009 0.000 0.999 27 S CB -1.154 62.040 63.200 -0.009 0.000 0.844 27 S HN -0.028 nan 8.310 nan 0.000 0.459 28 V N 1.888 121.791 119.914 -0.017 0.000 2.427 28 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 28 V C 2.598 178.665 176.094 -0.045 0.000 1.051 28 V CA 1.571 63.850 62.300 -0.035 0.000 1.048 28 V CB -1.145 30.669 31.823 -0.015 0.000 0.666 28 V HN 0.532 nan 8.190 nan 0.000 0.456 29 A N -0.254 122.556 122.820 -0.017 0.000 1.898 29 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 29 A C 2.218 179.779 177.584 -0.038 0.000 1.181 29 A CA 1.650 53.679 52.037 -0.014 0.000 0.620 29 A CB -0.485 18.523 19.000 0.014 0.000 0.819 29 A HN 0.483 nan 8.150 nan 0.000 0.442 30 L N -0.900 120.300 121.223 -0.038 0.000 2.017 30 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 30 L C 2.682 179.495 176.870 -0.096 0.000 1.073 30 L CA 1.378 56.187 54.840 -0.052 0.000 0.745 30 L CB -0.585 41.450 42.059 -0.039 0.000 0.894 30 L HN 0.478 nan 8.230 nan 0.000 0.432 31 C N -0.920 118.312 119.300 -0.112 0.000 2.432 31 C HA -0.125 4.335 4.460 -0.000 0.000 0.280 31 C C 2.863 177.701 174.990 -0.254 0.000 1.353 31 C CA 1.237 60.155 59.018 -0.166 0.000 1.766 31 C CB -0.868 26.783 27.740 -0.147 0.000 1.924 31 C HN 0.530 nan 8.230 nan 0.000 0.509 32 T N 0.845 115.256 114.554 -0.238 0.000 2.904 32 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 32 T C 1.814 176.352 174.700 -0.271 0.000 1.059 32 T CA 0.703 62.589 62.100 -0.356 0.000 1.137 32 T CB -0.178 68.568 68.868 -0.204 0.000 0.879 32 T HN 0.337 nan 8.240 nan 0.000 0.467 33 L N 2.293 123.436 121.223 -0.134 0.000 1.988 33 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 33 L C 2.303 179.114 176.870 -0.099 0.000 1.071 33 L CA 1.744 56.550 54.840 -0.056 0.000 0.744 33 L CB -1.212 40.826 42.059 -0.036 0.000 0.893 33 L HN 0.312 nan 8.230 nan 0.000 0.433 34 N N -0.731 117.859 118.700 -0.184 0.000 2.094 34 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 34 N C 1.677 176.955 175.510 -0.387 0.000 1.023 34 N CA 1.895 54.747 53.050 -0.331 0.000 0.857 34 N CB 0.233 38.518 38.487 -0.336 0.000 1.013 34 N HN 0.299 nan 8.380 nan 0.000 0.426 35 S N -0.390 115.115 115.700 -0.325 0.000 2.357 35 S HA -0.040 4.430 4.470 -0.000 0.000 0.221 35 S C 0.538 175.173 174.600 0.060 0.000 1.031 35 S CA 0.648 58.672 58.200 -0.292 0.000 0.982 35 S CB -0.277 62.535 63.200 -0.648 0.000 0.853 35 S HN 0.466 nan 8.310 nan 0.000 0.458 36 W N 1.695 122.979 121.300 -0.027 0.000 2.136 36 W HA 0.418 5.078 4.660 -0.000 0.000 0.436 36 W C 0.683 177.206 176.519 0.007 0.000 0.624 36 W CA -0.601 56.744 57.345 -0.001 0.000 2.276 36 W CB 0.173 29.632 29.460 -0.001 0.000 1.277 36 W HN 0.243 nan 8.180 nan 0.000 0.595 37 L N -1.317 120.066 121.223 0.266 0.000 1.978 37 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 37 L C 1.419 178.476 176.870 0.312 0.000 1.184 37 L CA 1.025 55.995 54.840 0.216 0.000 1.208 37 L CB -0.241 41.907 42.059 0.148 0.000 2.497 37 L HN -0.073 nan 8.230 nan 0.000 0.519 38 H N 0.392 119.526 119.070 0.107 0.000 2.547 38 H HA 0.344 4.900 4.556 -0.000 0.000 0.266 38 H C 1.744 177.142 175.328 0.117 0.000 0.988 38 H CA 0.443 56.543 56.048 0.087 0.000 1.147 38 H CB -0.433 29.366 29.762 0.061 0.000 1.365 38 H HN 0.507 nan 8.280 nan 0.000 0.589 39 S N -0.316 115.559 115.700 0.292 0.000 2.110 39 S HA 0.186 4.656 4.470 -0.000 0.000 0.152 39 S C 1.020 175.716 174.600 0.160 0.000 1.404 39 S CA -0.012 58.343 58.200 0.257 0.000 2.390 39 S CB -0.815 62.571 63.200 0.311 0.000 0.276 39 S HN 0.578 nan 8.310 nan 0.000 0.349 40 G N 1.589 110.442 108.800 0.088 0.000 3.379 40 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.653 40 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.653 40 G C -0.595 174.372 174.900 0.113 0.000 0.872 40 G CA -0.198 44.913 45.100 0.019 0.000 0.754 40 G HN 0.896 nan 8.290 nan 0.000 0.467 41 H N 1.305 120.389 119.070 0.023 0.000 3.192 41 H HA 0.216 4.772 4.556 -0.000 0.000 0.295 41 H C 1.488 176.827 175.328 0.018 0.000 0.943 41 H CA 0.805 56.864 56.048 0.018 0.000 1.416 41 H CB 0.398 30.162 29.762 0.002 0.000 1.434 41 H HN 0.844 nan 8.280 nan 0.000 0.565 42 R N 1.872 122.457 120.500 0.141 0.000 2.441 42 R HA 0.193 4.533 4.340 -0.000 0.000 0.284 42 R C 0.160 176.493 176.300 0.055 0.000 1.070 42 R CA -0.609 55.539 56.100 0.081 0.000 1.047 42 R CB 0.548 30.888 30.300 0.068 0.000 1.016 42 R HN 0.498 nan 8.270 nan 0.000 0.477 43 E N 4.031 124.254 120.200 0.040 0.000 2.383 43 E HA -0.059 4.291 4.350 -0.000 0.000 0.257 43 E C -0.309 176.298 176.600 0.012 0.000 1.079 43 E CA -0.148 56.262 56.400 0.017 0.000 0.934 43 E CB 0.416 30.125 29.700 0.015 0.000 0.978 43 E HN 0.649 nan 8.360 nan 0.000 0.462 44 R N 5.230 125.717 120.500 -0.020 0.000 2.585 44 R HA 0.140 4.480 4.340 -0.000 0.000 0.275 44 R C -2.009 174.309 176.300 0.030 0.000 1.018 44 R CA -0.946 55.150 56.100 -0.007 0.000 1.072 44 R CB -0.199 30.029 30.300 -0.119 0.000 0.953 44 R HN 0.193 nan 8.270 nan 0.000 0.419 45 P HA 0.061 nan 4.420 nan 0.000 0.272 45 P C -0.519 176.911 177.300 0.218 0.000 1.230 45 P CA -0.355 62.831 63.100 0.144 0.000 0.788 45 P CB 0.721 32.515 31.700 0.156 0.000 0.949 46 A N 2.366 125.290 122.820 0.174 0.000 2.520 46 A HA 0.127 4.447 4.320 -0.000 0.000 0.235 46 A C -0.079 177.686 177.584 0.300 0.000 1.065 46 A CA -0.230 51.934 52.037 0.211 0.000 0.764 46 A CB -0.642 18.431 19.000 0.122 0.000 1.002 46 A HN 0.597 nan 8.150 nan 0.000 0.502 47 F N 2.121 122.199 119.950 0.214 0.000 2.427 47 F HA 0.599 5.126 4.527 -0.000 0.000 0.352 47 F C -0.240 175.546 175.800 -0.024 0.000 1.100 47 F CA -0.283 57.771 58.000 0.090 0.000 1.191 47 F CB 0.407 39.431 39.000 0.039 0.000 1.128 47 F HN 0.381 nan 8.300 nan 0.000 0.533 48 I N 8.409 128.451 120.570 -0.880 0.000 2.478 48 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 48 I C -2.084 173.256 176.117 -1.295 0.000 1.042 48 I CA -1.998 58.733 61.300 -0.949 0.000 1.067 48 I CB 2.278 39.776 38.000 -0.837 0.000 1.233 48 I HN 0.453 nan 8.210 nan 0.000 0.431 49 P HA 0.019 nan 4.420 nan 0.000 0.231 49 P C -0.706 176.259 177.300 -0.558 0.000 1.756 49 P CA -0.044 62.589 63.100 -0.778 0.000 0.990 49 P CB -0.561 30.885 31.700 -0.423 0.000 1.973 50 Y N 0.766 120.835 120.300 -0.385 0.000 2.610 50 Y HA -0.060 4.490 4.550 -0.000 0.000 0.332 50 Y C 2.338 178.090 175.900 -0.247 0.000 1.201 50 Y CA 0.486 58.470 58.100 -0.195 0.000 1.465 50 Y CB 0.120 38.487 38.460 -0.155 0.000 1.283 50 Y HN 0.326 nan 8.280 nan 0.000 0.563 51 H N 1.835 121.048 119.070 0.238 0.000 2.529 51 H HA -0.077 4.479 4.556 -0.000 0.000 0.277 51 H C 1.452 176.868 175.328 0.146 0.000 0.999 51 H CA 1.316 57.451 56.048 0.145 0.000 1.256 51 H CB 0.240 30.074 29.762 0.120 0.000 1.402 51 H HN 0.776 nan 8.280 nan 0.000 0.566 52 H N -0.827 118.328 119.070 0.142 0.000 2.539 52 H HA 0.242 4.798 4.556 -0.000 0.000 0.269 52 H C 0.481 175.840 175.328 0.052 0.000 0.980 52 H CA -0.038 56.054 56.048 0.074 0.000 1.152 52 H CB -0.011 29.770 29.762 0.032 0.000 1.407 52 H HN 0.147 nan 8.280 nan 0.000 0.564 53 L N -0.013 121.043 121.223 -0.279 0.000 2.279 53 L HA 0.418 4.758 4.340 -0.000 0.000 0.262 53 L C 0.394 177.228 176.870 -0.059 0.000 1.019 53 L CA -1.584 53.134 54.840 -0.202 0.000 0.823 53 L CB 1.390 43.280 42.059 -0.282 0.000 1.358 53 L HN -0.105 nan 8.230 nan 0.000 0.432 54 R N 0.649 121.149 120.500 0.001 0.000 3.405 54 R HA -0.141 4.199 4.340 -0.000 0.000 0.258 54 R C -0.519 175.801 176.300 0.033 0.000 1.030 54 R CA 0.298 56.425 56.100 0.045 0.000 0.691 54 R CB -1.946 28.385 30.300 0.052 0.000 1.093 54 R HN 0.300 nan 8.270 nan 0.000 0.448 55 I N 1.008 121.600 120.570 0.037 0.000 2.710 55 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 55 I C 0.834 176.932 176.117 -0.031 0.000 1.181 55 I CA 0.772 62.082 61.300 0.016 0.000 1.430 55 I CB 0.409 38.426 38.000 0.028 0.000 1.367 55 I HN 0.157 nan 8.210 nan 0.000 0.577 56 R N 4.610 125.069 120.500 -0.069 0.000 2.680 56 R HA 0.188 4.528 4.340 -0.000 0.000 0.278 56 R C 0.619 176.840 176.300 -0.132 0.000 1.582 56 R CA -0.194 55.812 56.100 -0.157 0.000 1.177 56 R CB 1.124 31.341 30.300 -0.138 0.000 1.232 56 R HN 0.744 nan 8.270 nan 0.000 0.528 57 T N -2.151 112.314 114.554 -0.149 0.000 3.014 57 T HA 0.198 4.548 4.350 -0.000 0.000 0.250 57 T C 0.594 175.215 174.700 -0.131 0.000 1.060 57 T CA 0.206 62.243 62.100 -0.105 0.000 1.040 57 T CB 0.866 69.693 68.868 -0.069 0.000 0.971 57 T HN 0.317 nan 8.240 nan 0.000 0.497 58 K N 1.674 121.948 120.400 -0.209 0.000 2.569 58 K HA 0.439 4.759 4.320 -0.000 0.000 0.259 58 K C -3.132 173.259 176.600 -0.348 0.000 0.932 58 K CA -1.609 54.552 56.287 -0.210 0.000 0.833 58 K CB 1.857 34.263 32.500 -0.157 0.000 1.340 58 K HN -0.111 nan 8.250 nan 0.000 0.429 59 P HA 0.075 nan 4.420 nan 0.000 0.269 59 P C -0.626 176.422 177.300 -0.421 0.000 1.209 59 P CA 0.033 62.923 63.100 -0.350 0.000 0.776 59 P CB 0.264 31.850 31.700 -0.189 0.000 0.876 60 F N 0.272 119.976 119.950 -0.410 0.000 2.518 60 F HA -0.015 4.512 4.527 -0.000 0.000 0.359 60 F C 1.810 177.206 175.800 -0.673 0.000 1.118 60 F CA 0.215 57.738 58.000 -0.795 0.000 1.287 60 F CB 0.132 38.268 39.000 -1.441 0.000 1.132 60 F HN 0.234 nan 8.300 nan 0.000 0.587 61 S N 2.358 117.901 115.700 -0.263 0.000 2.942 61 S HA 0.030 4.500 4.470 -0.000 0.000 0.244 61 S C -0.884 173.885 174.600 0.282 0.000 1.011 61 S CA -0.188 58.053 58.200 0.068 0.000 1.102 61 S CB -1.051 62.282 63.200 0.222 0.000 0.812 61 S HN 0.585 nan 8.310 nan 0.000 0.486 62 W N -2.203 119.207 121.300 0.185 0.000 3.025 62 W HA 0.681 5.341 4.660 -0.000 0.000 0.343 62 W C 0.422 176.989 176.519 0.080 0.000 1.246 62 W CA -0.566 56.846 57.345 0.112 0.000 1.178 62 W CB -0.109 29.414 29.460 0.106 0.000 1.463 62 W HN 0.174 nan 8.180 nan 0.000 0.578 63 G N 1.869 110.832 108.800 0.273 0.000 2.634 63 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.309 63 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.309 63 G C 0.428 175.362 174.900 0.057 0.000 1.265 63 G CA 1.567 46.743 45.100 0.128 0.000 0.998 63 G HN 1.379 nan 8.290 nan 0.000 0.551 64 D N 0.993 121.431 120.400 0.062 0.000 2.328 64 D HA 0.385 5.025 4.640 -0.000 0.000 0.221 64 D C 1.771 178.089 176.300 0.029 0.000 1.072 64 D CA 1.087 55.120 54.000 0.055 0.000 0.850 64 D CB -0.318 40.534 40.800 0.088 0.000 0.922 64 D HN 2.164 nan 8.370 nan 0.000 0.516 65 G N 0.862 109.655 108.800 -0.012 0.000 2.179 65 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 65 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 65 G C 0.941 175.845 174.900 0.008 0.000 0.977 65 G CA 0.412 45.468 45.100 -0.073 0.000 0.641 65 G HN 0.510 nan 8.290 nan 0.000 0.533 66 N N -0.273 118.474 118.700 0.079 0.000 2.171 66 N HA 0.201 4.941 4.740 -0.000 0.000 0.212 66 N C 0.108 175.589 175.510 -0.048 0.000 1.184 66 N CA 0.050 53.113 53.050 0.021 0.000 0.888 66 N CB 0.349 38.776 38.487 -0.100 0.000 1.038 66 N HN 0.559 nan 8.380 nan 0.000 0.517 67 H N -0.577 118.519 119.070 0.043 0.000 2.459 67 H HA 0.295 4.851 4.556 -0.000 0.000 0.332 67 H C 0.250 175.564 175.328 -0.023 0.000 1.094 67 H CA -0.615 55.391 56.048 -0.071 0.000 1.224 67 H CB 1.244 30.896 29.762 -0.183 0.000 1.449 67 H HN 0.030 nan 8.280 nan 0.000 0.484 68 T N -0.493 114.108 114.554 0.078 0.000 2.802 68 T HA -0.044 4.306 4.350 -0.000 0.000 0.305 68 T C 1.405 176.298 174.700 0.322 0.000 1.053 68 T CA -0.412 61.657 62.100 -0.051 0.000 1.058 68 T CB 0.483 69.407 68.868 0.093 0.000 0.988 68 T HN 0.530 nan 8.240 nan 0.000 0.539 69 F N 0.307 120.361 119.950 0.173 0.000 2.091 69 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 69 F C 1.177 176.925 175.800 -0.086 0.000 1.103 69 F CA 1.409 59.321 58.000 -0.147 0.000 1.228 69 F CB -0.040 38.812 39.000 -0.247 0.000 0.984 69 F HN 0.510 nan 8.300 nan 0.000 0.477 70 F N -0.855 119.141 119.950 0.077 0.000 2.963 70 F HA 0.187 4.714 4.527 -0.000 0.000 0.321 70 F C 0.021 175.855 175.800 0.057 0.000 1.234 70 F CA -0.748 57.267 58.000 0.024 0.000 1.296 70 F CB -1.213 37.823 39.000 0.060 0.000 0.981 70 F HN -0.163 nan 8.300 nan 0.000 0.507 71 H N 1.425 120.576 119.070 0.135 0.000 3.070 71 H HA 0.049 4.605 4.556 -0.000 0.000 0.313 71 H C 0.112 175.500 175.328 0.100 0.000 0.997 71 H CA 0.552 56.681 56.048 0.135 0.000 1.438 71 H CB 0.399 30.271 29.762 0.183 0.000 1.455 71 H HN 0.168 nan 8.280 nan 0.000 0.575 72 N N 6.136 124.574 118.700 -0.437 0.000 2.518 72 N HA 0.199 4.939 4.740 -0.000 0.000 0.254 72 N C -2.188 173.051 175.510 -0.451 0.000 0.979 72 N CA -2.487 50.383 53.050 -0.300 0.000 0.930 72 N CB 1.557 39.969 38.487 -0.125 0.000 1.152 72 N HN 0.422 nan 8.380 nan 0.000 0.505 73 P HA -0.155 nan 4.420 nan 0.000 0.217 73 P C 1.344 178.648 177.300 0.007 0.000 1.151 73 P CA 0.939 64.003 63.100 -0.061 0.000 0.849 73 P CB 0.394 32.142 31.700 0.081 0.000 0.787 74 R N 0.087 120.561 120.500 -0.044 0.000 2.081 74 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 74 R C 1.662 177.955 176.300 -0.011 0.000 1.131 74 R CA 2.060 58.130 56.100 -0.052 0.000 0.960 74 R CB -0.596 29.641 30.300 -0.106 0.000 0.856 74 R HN 0.224 nan 8.270 nan 0.000 0.436 75 V N -3.684 116.245 119.914 0.025 0.000 3.604 75 V HA 0.282 4.402 4.120 -0.000 0.000 0.277 75 V C -0.223 175.998 176.094 0.212 0.000 1.399 75 V CA -0.182 62.200 62.300 0.136 0.000 1.034 75 V CB 0.048 31.892 31.823 0.034 0.000 0.824 75 V HN 0.051 nan 8.190 nan 0.000 0.439 76 N N 3.910 122.651 118.700 0.069 0.000 2.546 76 N HA 0.474 5.214 4.740 -0.000 0.000 0.238 76 N C -2.874 172.641 175.510 0.008 0.000 0.984 76 N CA -1.309 51.752 53.050 0.018 0.000 0.935 76 N CB 1.730 40.188 38.487 -0.048 0.000 1.122 76 N HN 0.379 nan 8.380 nan 0.000 0.510 77 P HA 0.141 nan 4.420 nan 0.000 0.276 77 P C -0.351 176.829 177.300 -0.199 0.000 1.244 77 P CA -0.313 62.503 63.100 -0.473 0.000 0.801 77 P CB 1.523 32.600 31.700 -1.038 0.000 1.006 78 L N 2.732 123.805 121.223 -0.251 0.000 2.479 78 L HA 0.215 4.555 4.340 -0.000 0.000 0.249 78 L C -1.094 175.677 176.870 -0.164 0.000 1.178 78 L CA -2.050 52.676 54.840 -0.189 0.000 0.811 78 L CB 0.048 41.961 42.059 -0.244 0.000 1.187 78 L HN 0.196 nan 8.230 nan 0.000 0.480 79 P HA -0.148 nan 4.420 nan 0.000 0.218 79 P C 1.030 178.374 177.300 0.072 0.000 1.146 79 P CA 1.272 64.389 63.100 0.027 0.000 0.813 79 P CB 0.045 31.739 31.700 -0.010 0.000 0.778 80 T N -5.339 109.163 114.554 -0.087 0.000 3.086 80 T HA 0.510 4.860 4.350 -0.000 0.000 0.250 80 T C 0.844 175.304 174.700 -0.400 0.000 1.074 80 T CA 0.082 62.122 62.100 -0.100 0.000 0.988 80 T CB -0.186 68.632 68.868 -0.084 0.000 0.988 80 T HN 0.276 nan 8.240 nan 0.000 0.530 81 G N 0.447 108.612 108.800 -1.059 0.000 2.408 81 G HA2 0.057 4.017 3.960 -0.000 0.000 0.682 81 G HA3 0.057 4.017 3.960 -0.000 0.000 0.682 81 G C -1.068 173.307 174.900 -0.876 0.000 1.303 81 G CA -1.211 42.819 45.100 -1.784 0.000 0.966 81 G HN 0.260 nan 8.290 nan 0.000 0.560 82 Y N 1.218 121.196 120.300 -0.536 0.000 2.550 82 Y HA 0.356 4.906 4.550 -0.000 0.000 0.343 82 Y C 1.669 177.491 175.900 -0.130 0.000 1.245 82 Y CA 0.729 58.699 58.100 -0.217 0.000 1.462 82 Y CB 0.426 38.817 38.460 -0.115 0.000 1.340 82 Y HN 0.583 nan 8.280 nan 0.000 0.604 83 E N 1.330 121.616 120.200 0.144 0.000 2.351 83 E HA 0.158 4.508 4.350 -0.000 0.000 0.255 83 E C -0.299 176.350 176.600 0.082 0.000 1.188 83 E CA -0.950 55.511 56.400 0.101 0.000 0.940 83 E CB 0.648 30.444 29.700 0.159 0.000 1.094 83 E HN 0.395 nan 8.360 nan 0.000 0.474 84 K N 0.000 120.435 120.400 0.058 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.309 56.287 0.037 0.000 0.838 84 K CB 0.000 32.517 32.500 0.029 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543