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 1uso_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDWEERENPK RLVKTFAFPN FREALDFANR VGALAERENH HPRLTVEWGR DATA SEQUENCE VTVEWWTHSA GGVTEKDREM ARLTDALLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 D N 0.215 120.625 120.400 0.016 0.000 2.378 2 D HA 0.113 4.753 4.640 0.000 0.000 0.238 2 D C -1.002 175.358 176.300 0.099 0.000 1.180 2 D CA 0.637 54.708 54.000 0.117 0.000 0.895 2 D CB 0.474 41.345 40.800 0.119 0.000 1.192 2 D HN 0.214 nan 8.370 nan 0.000 0.438 3 W N 1.038 122.367 121.300 0.049 0.000 2.190 3 W HA 0.125 4.786 4.660 0.000 0.000 0.330 3 W C 1.117 177.669 176.519 0.056 0.000 1.299 3 W CA -0.229 57.159 57.345 0.072 0.000 1.215 3 W CB 0.087 29.629 29.460 0.136 0.000 1.147 3 W HN 0.162 nan 8.180 nan 0.000 0.563 4 E N 1.553 121.874 120.200 0.202 0.000 2.390 4 E HA 0.071 4.421 4.350 0.000 0.000 0.261 4 E C -0.603 176.108 176.600 0.184 0.000 1.076 4 E CA -0.079 56.402 56.400 0.134 0.000 0.905 4 E CB 0.552 30.291 29.700 0.066 0.000 0.984 4 E HN 0.370 nan 8.360 nan 0.000 0.427 5 E N 2.532 122.804 120.200 0.120 0.000 2.183 5 E HA 0.212 4.562 4.350 0.000 0.000 0.250 5 E C -0.599 176.036 176.600 0.058 0.000 0.901 5 E CA -0.298 56.166 56.400 0.106 0.000 0.741 5 E CB 1.170 30.921 29.700 0.085 0.000 1.182 5 E HN 0.209 nan 8.360 nan 0.000 0.425 6 R N 1.475 122.004 120.500 0.047 0.000 2.553 6 R HA 0.383 4.723 4.340 0.000 0.000 0.263 6 R C 0.304 176.579 176.300 -0.042 0.000 1.066 6 R CA -0.696 55.402 56.100 -0.002 0.000 1.135 6 R CB 1.046 31.338 30.300 -0.013 0.000 1.148 6 R HN 0.382 nan 8.270 nan 0.000 0.558 7 E N 0.945 121.106 120.200 -0.065 0.000 2.316 7 E HA 0.189 4.540 4.350 0.000 0.000 0.258 7 E C -0.662 175.858 176.600 -0.133 0.000 0.952 7 E CA -0.929 55.419 56.400 -0.087 0.000 0.818 7 E CB 0.948 30.616 29.700 -0.053 0.000 1.260 7 E HN 0.466 nan 8.360 nan 0.000 0.416 8 N N 1.541 120.160 118.700 -0.136 0.000 2.642 8 N HA -0.106 4.634 4.740 0.000 0.000 0.269 8 N C -2.288 173.079 175.510 -0.239 0.000 1.073 8 N CA 0.438 53.399 53.050 -0.149 0.000 0.748 8 N CB -1.091 37.338 38.487 -0.097 0.000 0.894 8 N HN 0.336 nan 8.380 nan 0.000 0.548 9 P HA 0.233 nan 4.420 nan 0.000 0.283 9 P C -0.054 177.032 177.300 -0.358 0.000 1.271 9 P CA -0.591 62.282 63.100 -0.378 0.000 0.841 9 P CB 1.356 32.729 31.700 -0.545 0.000 1.122 10 K N 1.533 121.815 120.400 -0.197 0.000 2.451 10 K HA 0.101 4.421 4.320 0.000 0.000 0.280 10 K C 0.281 176.828 176.600 -0.088 0.000 1.020 10 K CA 0.027 56.256 56.287 -0.098 0.000 1.008 10 K CB 0.261 32.751 32.500 -0.017 0.000 0.917 10 K HN 0.547 nan 8.250 nan 0.000 0.478 11 R N 3.212 123.701 120.500 -0.017 0.000 2.692 11 R HA 0.331 4.671 4.340 0.000 0.000 0.269 11 R C -1.414 175.015 176.300 0.214 0.000 1.030 11 R CA -1.028 55.154 56.100 0.136 0.000 0.882 11 R CB 0.589 30.899 30.300 0.018 0.000 1.250 11 R HN 0.340 nan 8.270 nan 0.000 0.465 12 L N 1.969 123.399 121.223 0.344 0.000 2.292 12 L HA 0.609 4.949 4.340 0.000 0.000 0.284 12 L C -0.573 176.661 176.870 0.606 0.000 1.065 12 L CA -1.085 54.009 54.840 0.423 0.000 0.806 12 L CB 1.707 43.963 42.059 0.328 0.000 1.175 12 L HN 0.351 nan 8.230 nan 0.000 0.431 13 V N 3.293 123.558 119.914 0.584 0.000 2.789 13 V HA 0.575 4.695 4.120 0.000 0.000 0.311 13 V C -0.478 175.744 176.094 0.214 0.000 1.073 13 V CA -0.830 61.743 62.300 0.455 0.000 0.921 13 V CB 2.313 34.265 31.823 0.215 0.000 1.009 13 V HN 0.712 nan 8.190 nan 0.000 0.426 14 K N 1.906 122.278 120.400 -0.046 0.000 2.543 14 K HA 0.657 4.977 4.320 0.000 0.000 0.255 14 K C -0.823 175.566 176.600 -0.353 0.000 0.934 14 K CA -0.403 55.548 56.287 -0.560 0.000 0.810 14 K CB 2.358 33.894 32.500 -1.607 0.000 1.315 14 K HN 0.913 nan 8.250 nan 0.000 0.433 15 T N 0.004 114.299 114.554 -0.430 0.000 2.859 15 T HA 0.638 4.988 4.350 0.000 0.000 0.281 15 T C -0.568 173.819 174.700 -0.522 0.000 1.005 15 T CA -0.583 61.379 62.100 -0.230 0.000 1.025 15 T CB 0.464 69.258 68.868 -0.123 0.000 0.977 15 T HN 0.244 nan 8.240 nan 0.000 0.458 16 F N 1.045 120.947 119.950 -0.080 0.000 2.493 16 F HA 0.693 5.221 4.527 0.000 0.000 0.329 16 F C 0.451 176.069 175.800 -0.303 0.000 1.126 16 F CA -0.994 56.862 58.000 -0.240 0.000 0.937 16 F CB 1.819 40.686 39.000 -0.223 0.000 1.146 16 F HN 0.961 nan 8.300 nan 0.000 0.442 17 A N 3.419 125.964 122.820 -0.458 0.000 2.306 17 A HA 0.908 5.229 4.320 0.000 0.000 0.330 17 A C -1.394 175.598 177.584 -0.985 0.000 1.146 17 A CA -0.342 51.423 52.037 -0.452 0.000 0.827 17 A CB 0.610 19.446 19.000 -0.272 0.000 1.178 17 A HN 0.614 nan 8.150 nan 0.000 0.490 18 F N 0.316 120.181 119.950 -0.141 0.000 2.643 18 F HA 0.539 5.067 4.527 0.000 0.000 0.314 18 F C -1.589 174.067 175.800 -0.239 0.000 1.096 18 F CA -1.502 56.387 58.000 -0.185 0.000 0.953 18 F CB 1.971 40.844 39.000 -0.212 0.000 1.345 18 F HN 0.413 nan 8.300 nan 0.000 0.468 19 P HA 0.052 nan 4.420 nan 0.000 0.236 19 P C -0.862 176.179 177.300 -0.431 0.000 1.177 19 P CA 1.000 64.019 63.100 -0.136 0.000 0.773 19 P CB 0.213 31.886 31.700 -0.045 0.000 0.878 20 N N -1.863 116.431 118.700 -0.676 0.000 3.439 20 N HA 0.092 4.832 4.740 0.000 0.000 0.313 20 N C -0.047 174.904 175.510 -0.932 0.000 1.598 20 N CA -0.869 51.319 53.050 -1.437 0.000 0.830 20 N CB -0.471 37.622 38.487 -0.657 0.000 1.849 20 N HN -0.254 nan 8.380 nan 0.000 0.598 21 F N 0.610 120.166 119.950 -0.657 0.000 2.220 21 F HA 0.278 4.806 4.527 0.000 0.000 0.290 21 F C 2.438 178.143 175.800 -0.158 0.000 1.080 21 F CA 1.153 59.044 58.000 -0.181 0.000 1.318 21 F CB -0.008 39.089 39.000 0.161 0.000 1.063 21 F HN 0.582 nan 8.300 nan 0.000 0.498 22 R N 0.586 121.112 120.500 0.044 0.000 2.091 22 R HA -0.184 4.156 4.340 0.000 0.000 0.238 22 R C 1.676 177.827 176.300 -0.249 0.000 1.136 22 R CA 2.151 58.218 56.100 -0.055 0.000 0.959 22 R CB -1.281 29.049 30.300 0.051 0.000 0.856 22 R HN 0.367 nan 8.270 nan 0.000 0.437 23 E N 0.883 120.917 120.200 -0.276 0.000 2.150 23 E HA -0.104 4.246 4.350 0.000 0.000 0.193 23 E C 2.161 178.238 176.600 -0.872 0.000 0.985 23 E CA 0.964 57.142 56.400 -0.369 0.000 0.814 23 E CB -0.053 29.559 29.700 -0.146 0.000 0.752 23 E HN 0.561 nan 8.360 nan 0.000 0.466 24 A N 1.362 123.616 122.820 -0.943 0.000 1.873 24 A HA -0.151 4.169 4.320 0.000 0.000 0.215 24 A C 2.159 179.326 177.584 -0.696 0.000 1.186 24 A CA 0.909 52.295 52.037 -1.085 0.000 0.616 24 A CB -0.496 18.163 19.000 -0.570 0.000 0.823 24 A HN 0.215 nan 8.150 nan 0.000 0.442 25 L N 0.238 121.059 121.223 -0.670 0.000 2.046 25 L HA -0.160 4.180 4.340 0.000 0.000 0.208 25 L C 1.581 178.260 176.870 -0.319 0.000 1.077 25 L CA 2.421 56.970 54.840 -0.484 0.000 0.747 25 L CB -0.725 41.043 42.059 -0.486 0.000 0.896 25 L HN 0.346 nan 8.230 nan 0.000 0.432 26 D N -0.932 119.287 120.400 -0.302 0.000 2.123 26 D HA -0.253 4.387 4.640 0.000 0.000 0.196 26 D C 2.023 178.218 176.300 -0.174 0.000 0.992 26 D CA 1.532 55.417 54.000 -0.193 0.000 0.833 26 D CB -0.362 40.350 40.800 -0.146 0.000 0.954 26 D HN 0.400 nan 8.370 nan 0.000 0.455 27 F N 1.654 121.366 119.950 -0.397 0.000 2.146 27 F HA -0.059 4.468 4.527 0.000 0.000 0.298 27 F C 2.222 177.886 175.800 -0.227 0.000 1.096 27 F CA 1.218 59.042 58.000 -0.293 0.000 1.275 27 F CB -0.363 38.438 39.000 -0.332 0.000 1.008 27 F HN -0.069 nan 8.300 nan 0.000 0.480 28 A N 0.342 122.977 122.820 -0.309 0.000 1.940 28 A HA -0.270 4.051 4.320 0.000 0.000 0.219 28 A C 2.031 179.438 177.584 -0.296 0.000 1.176 28 A CA 2.166 54.020 52.037 -0.304 0.000 0.631 28 A CB -1.252 17.630 19.000 -0.196 0.000 0.814 28 A HN 0.632 nan 8.150 nan 0.000 0.446 29 N N -0.949 117.605 118.700 -0.243 0.000 2.166 29 N HA -0.139 4.601 4.740 0.000 0.000 0.186 29 N C 1.962 177.353 175.510 -0.198 0.000 1.019 29 N CA 1.030 53.973 53.050 -0.178 0.000 0.856 29 N CB -0.152 38.256 38.487 -0.131 0.000 0.993 29 N HN 0.471 nan 8.380 nan 0.000 0.426 30 R N 0.498 120.829 120.500 -0.282 0.000 2.092 30 R HA -0.037 4.303 4.340 0.000 0.000 0.231 30 R C 2.104 178.227 176.300 -0.294 0.000 1.119 30 R CA 0.866 56.805 56.100 -0.269 0.000 0.970 30 R CB -0.320 29.801 30.300 -0.299 0.000 0.864 30 R HN 0.110 nan 8.270 nan 0.000 0.440 31 V N 0.205 119.852 119.914 -0.446 0.000 2.427 31 V HA -0.130 3.990 4.120 0.000 0.000 0.248 31 V C 2.387 178.419 176.094 -0.105 0.000 1.051 31 V CA 2.041 64.175 62.300 -0.276 0.000 1.048 31 V CB -0.841 30.774 31.823 -0.347 0.000 0.666 31 V HN 0.513 nan 8.190 nan 0.000 0.456 32 G N -0.235 108.486 108.800 -0.133 0.000 2.418 32 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 32 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 32 G C 1.753 176.639 174.900 -0.024 0.000 1.158 32 G CA 0.990 46.055 45.100 -0.059 0.000 0.771 32 G HN 0.595 nan 8.290 nan 0.000 0.545 33 A N 0.423 123.211 122.820 -0.053 0.000 1.930 33 A HA 0.090 4.410 4.320 0.000 0.000 0.217 33 A C 2.329 179.901 177.584 -0.019 0.000 1.175 33 A CA 1.644 53.661 52.037 -0.034 0.000 0.627 33 A CB -0.374 18.598 19.000 -0.048 0.000 0.815 33 A HN 0.486 nan 8.150 nan 0.000 0.443 34 L N -0.178 121.034 121.223 -0.017 0.000 2.046 34 L HA -0.019 4.321 4.340 0.000 0.000 0.208 34 L C 2.579 179.462 176.870 0.022 0.000 1.077 34 L CA 2.238 57.079 54.840 0.002 0.000 0.747 34 L CB -0.880 41.194 42.059 0.024 0.000 0.896 34 L HN 0.309 nan 8.230 nan 0.000 0.432 35 A N -0.555 122.310 122.820 0.076 0.000 1.908 35 A HA -0.243 4.077 4.320 0.000 0.000 0.218 35 A C 2.163 179.698 177.584 -0.081 0.000 1.181 35 A CA 1.967 54.037 52.037 0.055 0.000 0.627 35 A CB -0.690 18.378 19.000 0.114 0.000 0.818 35 A HN 0.644 nan 8.150 nan 0.000 0.445 36 E N -0.971 119.229 120.200 -0.000 0.000 2.150 36 E HA -0.157 4.193 4.350 0.000 0.000 0.193 36 E C 2.273 178.864 176.600 -0.014 0.000 0.985 36 E CA 0.923 57.335 56.400 0.021 0.000 0.814 36 E CB -0.153 29.573 29.700 0.043 0.000 0.752 36 E HN 0.604 nan 8.360 nan 0.000 0.466 37 R N 0.983 121.469 120.500 -0.024 0.000 2.075 37 R HA -0.128 4.213 4.340 0.000 0.000 0.232 37 R C 1.378 177.649 176.300 -0.048 0.000 1.126 37 R CA 1.169 57.251 56.100 -0.030 0.000 0.963 37 R CB 0.203 30.485 30.300 -0.030 0.000 0.858 37 R HN 0.044 nan 8.270 nan 0.000 0.435 38 E N 0.296 120.455 120.200 -0.068 0.000 2.474 38 E HA -0.059 4.291 4.350 0.000 0.000 0.194 38 E C -0.070 176.475 176.600 -0.092 0.000 1.041 38 E CA 0.026 56.373 56.400 -0.088 0.000 0.874 38 E CB -0.130 29.499 29.700 -0.119 0.000 0.914 38 E HN 0.292 nan 8.360 nan 0.000 0.498 39 N N 1.418 120.044 118.700 -0.124 0.000 2.738 39 N HA -0.252 4.488 4.740 0.000 0.000 0.249 39 N C -1.349 174.041 175.510 -0.200 0.000 1.047 39 N CA 0.740 53.697 53.050 -0.154 0.000 0.707 39 N CB -1.680 36.786 38.487 -0.035 0.000 0.937 39 N HN 0.287 nan 8.380 nan 0.000 0.545 40 H N -0.248 118.522 119.070 -0.499 0.000 3.017 40 H HA 0.458 5.014 4.556 0.000 0.000 0.340 40 H C -1.118 174.012 175.328 -0.329 0.000 1.014 40 H CA -0.579 55.273 56.048 -0.328 0.000 1.341 40 H CB 0.669 30.324 29.762 -0.177 0.000 1.739 40 H HN 0.361 nan 8.280 nan 0.000 0.506 41 H N 4.928 123.874 119.070 -0.206 0.000 2.472 41 H HA 0.416 4.972 4.556 0.000 0.000 0.338 41 H C -2.292 172.888 175.328 -0.246 0.000 1.133 41 H CA -1.706 54.264 56.048 -0.130 0.000 1.216 41 H CB 1.449 31.069 29.762 -0.238 0.000 1.497 41 H HN 0.467 nan 8.280 nan 0.000 0.500 42 P HA 0.315 nan 4.420 nan 0.000 0.289 42 P C -0.887 176.202 177.300 -0.352 0.000 1.300 42 P CA -0.995 61.697 63.100 -0.681 0.000 0.828 42 P CB 1.928 32.772 31.700 -1.426 0.000 1.235 43 R N 0.695 121.053 120.500 -0.237 0.000 2.295 43 R HA 0.569 4.910 4.340 0.000 0.000 0.324 43 R C -0.862 175.405 176.300 -0.054 0.000 0.968 43 R CA -0.561 55.510 56.100 -0.049 0.000 0.837 43 R CB 0.165 30.577 30.300 0.186 0.000 1.133 43 R HN 0.421 nan 8.270 nan 0.000 0.450 44 L N 3.599 124.791 121.223 -0.051 0.000 2.322 44 L HA 0.478 4.818 4.340 0.000 0.000 0.281 44 L C -0.442 176.441 176.870 0.022 0.000 1.014 44 L CA -0.772 54.050 54.840 -0.031 0.000 0.815 44 L CB 2.352 44.367 42.059 -0.073 0.000 1.247 44 L HN 0.668 nan 8.230 nan 0.000 0.421 45 T N 2.494 117.081 114.554 0.055 0.000 2.815 45 T HA 0.494 4.845 4.350 0.000 0.000 0.289 45 T C -0.333 174.412 174.700 0.073 0.000 1.000 45 T CA -0.402 61.742 62.100 0.073 0.000 0.958 45 T CB 1.633 70.555 68.868 0.090 0.000 0.944 45 T HN 0.167 nan 8.240 nan 0.000 0.442 46 V N 4.869 124.819 119.914 0.060 0.000 2.417 46 V HA 0.670 4.790 4.120 0.000 0.000 0.291 46 V C -0.025 176.146 176.094 0.129 0.000 1.024 46 V CA -0.764 61.546 62.300 0.016 0.000 0.861 46 V CB 1.387 33.150 31.823 -0.100 0.000 0.985 46 V HN 0.989 nan 8.190 nan 0.000 0.436 47 E N 3.280 123.570 120.200 0.149 0.000 2.454 47 E HA 0.247 4.597 4.350 0.000 0.000 0.279 47 E C -1.100 175.742 176.600 0.405 0.000 1.029 47 E CA -0.994 55.617 56.400 0.352 0.000 0.831 47 E CB 1.450 31.309 29.700 0.266 0.000 1.405 47 E HN 0.573 nan 8.360 nan 0.000 0.463 48 W N 1.557 123.086 121.300 0.382 0.000 2.347 48 W HA 0.177 4.837 4.660 0.000 0.000 0.333 48 W C 0.736 177.375 176.519 0.199 0.000 1.383 48 W CA 2.327 59.862 57.345 0.316 0.000 1.283 48 W CB 0.061 29.649 29.460 0.214 0.000 1.253 48 W HN 0.997 nan 8.180 nan 0.000 0.563 49 G N 3.968 112.556 108.800 -0.354 0.000 2.189 49 G HA2 -0.335 3.626 3.960 0.000 0.000 0.267 49 G HA3 -0.335 3.626 3.960 0.000 0.000 0.267 49 G C 0.141 175.095 174.900 0.091 0.000 0.975 49 G CA 0.668 45.659 45.100 -0.182 0.000 0.644 49 G HN 0.709 nan 8.290 nan 0.000 0.537 50 R N -1.381 119.214 120.500 0.158 0.000 2.634 50 R HA 0.555 4.895 4.340 0.000 0.000 0.263 50 R C -1.757 174.675 176.300 0.221 0.000 1.060 50 R CA -0.554 55.682 56.100 0.226 0.000 0.898 50 R CB 1.630 32.016 30.300 0.142 0.000 1.253 50 R HN 0.306 nan 8.270 nan 0.000 0.461 51 V N 2.350 122.461 119.914 0.328 0.000 2.483 51 V HA 0.439 4.559 4.120 0.000 0.000 0.297 51 V C -0.569 175.724 176.094 0.332 0.000 1.027 51 V CA -0.620 61.857 62.300 0.296 0.000 0.855 51 V CB 2.110 34.174 31.823 0.401 0.000 0.995 51 V HN 0.798 nan 8.190 nan 0.000 0.424 52 T N 4.495 119.182 114.554 0.221 0.000 2.771 52 T HA 0.597 4.947 4.350 0.000 0.000 0.281 52 T C -0.336 174.487 174.700 0.206 0.000 0.982 52 T CA -0.352 61.869 62.100 0.202 0.000 0.978 52 T CB 1.538 70.483 68.868 0.129 0.000 0.930 52 T HN 0.352 nan 8.240 nan 0.000 0.447 53 V N 4.116 124.201 119.914 0.284 0.000 2.417 53 V HA 0.442 4.563 4.120 0.000 0.000 0.291 53 V C -0.128 176.106 176.094 0.234 0.000 1.024 53 V CA -0.802 61.624 62.300 0.210 0.000 0.861 53 V CB 1.574 33.651 31.823 0.424 0.000 0.985 53 V HN 0.860 nan 8.190 nan 0.000 0.436 54 E N 3.854 124.067 120.200 0.022 0.000 2.199 54 E HA 0.433 4.783 4.350 0.000 0.000 0.265 54 E C -1.712 174.933 176.600 0.075 0.000 0.882 54 E CA -0.438 56.087 56.400 0.208 0.000 0.759 54 E CB 2.111 32.026 29.700 0.359 0.000 1.148 54 E HN 0.646 nan 8.360 nan 0.000 0.412 55 W N 3.861 125.400 121.300 0.398 0.000 2.471 55 W HA 0.506 5.166 4.660 0.000 0.000 0.318 55 W C -0.756 176.019 176.519 0.428 0.000 1.034 55 W CA -0.619 56.891 57.345 0.274 0.000 1.224 55 W CB 0.974 30.477 29.460 0.072 0.000 1.335 55 W HN 0.547 nan 8.180 nan 0.000 0.452 56 W N 1.548 123.080 121.300 0.386 0.000 3.153 56 W HA 0.652 5.312 4.660 0.000 0.000 0.316 56 W C -1.665 175.047 176.519 0.322 0.000 1.255 56 W CA -1.215 56.288 57.345 0.262 0.000 1.192 56 W CB 0.647 30.172 29.460 0.109 0.000 1.400 56 W HN -0.031 nan 8.180 nan 0.000 0.568 57 T N 2.886 117.674 114.554 0.390 0.000 2.762 57 T HA 0.108 4.458 4.350 0.000 0.000 0.303 57 T C 0.595 175.458 174.700 0.272 0.000 0.977 57 T CA -0.074 62.204 62.100 0.296 0.000 0.961 57 T CB 0.308 69.359 68.868 0.306 0.000 0.944 57 T HN 0.526 nan 8.240 nan 0.000 0.481 58 H N 2.085 121.101 119.070 -0.090 0.000 2.319 58 H HA -0.123 4.433 4.556 0.000 0.000 0.297 58 H C 2.512 177.911 175.328 0.117 0.000 1.097 58 H CA 2.099 58.172 56.048 0.042 0.000 1.285 58 H CB -0.337 29.372 29.762 -0.089 0.000 1.368 58 H HN 0.620 nan 8.280 nan 0.000 0.495 59 S N -0.335 115.490 115.700 0.209 0.000 2.469 59 S HA -0.026 4.444 4.470 0.000 0.000 0.238 59 S C 2.115 176.795 174.600 0.133 0.000 0.998 59 S CA 0.758 59.043 58.200 0.142 0.000 0.957 59 S CB -0.190 63.071 63.200 0.101 0.000 0.764 59 S HN 0.496 nan 8.310 nan 0.000 0.514 60 A N 0.585 123.502 122.820 0.162 0.000 2.197 60 A HA 0.621 4.941 4.320 0.000 0.000 0.210 60 A C 1.786 179.457 177.584 0.146 0.000 1.180 60 A CA 0.473 52.593 52.037 0.139 0.000 0.846 60 A CB -0.771 18.313 19.000 0.140 0.000 0.884 60 A HN 1.448 nan 8.150 nan 0.000 0.487 61 G N -2.012 106.905 108.800 0.196 0.000 2.153 61 G HA2 0.166 4.126 3.960 0.000 0.000 0.252 61 G HA3 0.166 4.126 3.960 0.000 0.000 0.252 61 G C 0.790 175.775 174.900 0.141 0.000 0.994 61 G CA 0.777 45.976 45.100 0.165 0.000 0.698 61 G HN 1.863 nan 8.290 nan 0.000 0.521 62 G N -2.473 106.463 108.800 0.226 0.000 2.500 62 G HA2 0.626 4.586 3.960 0.000 0.000 0.299 62 G HA3 0.626 4.586 3.960 0.000 0.000 0.299 62 G C -0.951 174.102 174.900 0.255 0.000 1.242 62 G CA 0.180 45.384 45.100 0.174 0.000 0.859 62 G HN 1.026 nan 8.290 nan 0.000 0.481 63 V N 1.172 121.194 119.914 0.179 0.000 2.567 63 V HA 0.675 4.795 4.120 0.000 0.000 0.289 63 V C 0.809 176.969 176.094 0.109 0.000 1.049 63 V CA 0.389 62.795 62.300 0.177 0.000 0.969 63 V CB 0.960 32.865 31.823 0.137 0.000 0.995 63 V HN 1.205 nan 8.190 nan 0.000 0.471 64 T N -0.228 114.376 114.554 0.083 0.000 2.888 64 T HA 0.392 4.742 4.350 0.000 0.000 0.288 64 T C 0.819 175.491 174.700 -0.047 0.000 1.063 64 T CA -0.390 61.721 62.100 0.018 0.000 1.010 64 T CB 1.781 70.658 68.868 0.015 0.000 1.214 64 T HN 0.637 nan 8.240 nan 0.000 0.533 65 E N 0.145 120.302 120.200 -0.072 0.000 2.118 65 E HA -0.230 4.120 4.350 0.000 0.000 0.195 65 E C 1.796 178.284 176.600 -0.188 0.000 0.992 65 E CA 1.299 57.634 56.400 -0.108 0.000 0.804 65 E CB -0.064 29.580 29.700 -0.092 0.000 0.741 65 E HN 0.567 nan 8.360 nan 0.000 0.458 66 K N 1.186 121.438 120.400 -0.247 0.000 2.103 66 K HA -0.173 4.147 4.320 0.000 0.000 0.207 66 K C 1.523 177.820 176.600 -0.506 0.000 1.048 66 K CA 1.949 57.982 56.287 -0.422 0.000 0.930 66 K CB -0.155 31.981 32.500 -0.606 0.000 0.716 66 K HN 0.202 nan 8.250 nan 0.000 0.444 67 D N -0.131 120.067 120.400 -0.335 0.000 2.117 67 D HA -0.122 4.518 4.640 0.000 0.000 0.197 67 D C 1.948 178.022 176.300 -0.378 0.000 0.987 67 D CA 0.995 54.858 54.000 -0.227 0.000 0.829 67 D CB -0.036 40.813 40.800 0.081 0.000 0.961 67 D HN 0.256 nan 8.370 nan 0.000 0.460 68 R N 0.749 121.083 120.500 -0.276 0.000 2.092 68 R HA -0.076 4.264 4.340 0.000 0.000 0.231 68 R C 2.203 178.285 176.300 -0.362 0.000 1.119 68 R CA 0.818 56.745 56.100 -0.289 0.000 0.970 68 R CB -0.063 30.139 30.300 -0.163 0.000 0.864 68 R HN 0.328 nan 8.270 nan 0.000 0.440 69 E N 0.022 120.011 120.200 -0.353 0.000 2.072 69 E HA -0.136 4.214 4.350 0.000 0.000 0.191 69 E C 1.991 178.315 176.600 -0.459 0.000 0.985 69 E CA 0.956 57.156 56.400 -0.334 0.000 0.801 69 E CB 0.053 29.580 29.700 -0.287 0.000 0.750 69 E HN 0.167 nan 8.360 nan 0.000 0.452 70 M N 0.321 119.493 119.600 -0.714 0.000 2.175 70 M HA -0.068 4.412 4.480 0.000 0.000 0.264 70 M C 2.400 178.063 176.300 -1.062 0.000 1.063 70 M CA 1.082 55.738 55.300 -1.074 0.000 1.119 70 M CB -1.028 30.417 32.600 -1.926 0.000 1.377 70 M HN 0.106 nan 8.290 nan 0.000 0.415 71 A N 0.462 122.610 122.820 -1.120 0.000 1.902 71 A HA -0.177 4.143 4.320 0.000 0.000 0.217 71 A C 2.367 179.745 177.584 -0.344 0.000 1.181 71 A CA 1.641 52.994 52.037 -1.140 0.000 0.623 71 A CB -0.570 17.435 19.000 -1.659 0.000 0.818 71 A HN 0.459 nan 8.150 nan 0.000 0.443 72 R N -0.572 119.769 120.500 -0.266 0.000 2.075 72 R HA 0.027 4.367 4.340 0.000 0.000 0.232 72 R C 2.003 178.321 176.300 0.030 0.000 1.126 72 R CA 1.345 57.429 56.100 -0.027 0.000 0.963 72 R CB -0.473 29.785 30.300 -0.070 0.000 0.858 72 R HN 0.489 nan 8.270 nan 0.000 0.435 73 L N -0.031 121.149 121.223 -0.072 0.000 2.141 73 L HA -0.139 4.201 4.340 0.000 0.000 0.209 73 L C 2.110 179.034 176.870 0.090 0.000 1.094 73 L CA 1.150 55.976 54.840 -0.023 0.000 0.763 73 L CB -0.471 41.522 42.059 -0.110 0.000 0.908 73 L HN 0.250 nan 8.230 nan 0.000 0.437 74 T N -1.128 113.537 114.554 0.185 0.000 2.777 74 T HA -0.155 4.195 4.350 0.000 0.000 0.266 74 T C 1.439 176.410 174.700 0.451 0.000 1.040 74 T CA 1.269 63.599 62.100 0.383 0.000 1.141 74 T CB -0.171 69.147 68.868 0.750 0.000 0.868 74 T HN 0.309 nan 8.240 nan 0.000 0.444 75 D N 1.575 122.291 120.400 0.526 0.000 2.144 75 D HA -0.011 4.629 4.640 0.000 0.000 0.199 75 D C 2.218 178.693 176.300 0.291 0.000 0.984 75 D CA 1.049 55.332 54.000 0.471 0.000 0.834 75 D CB -0.326 40.738 40.800 0.439 0.000 0.955 75 D HN 0.404 nan 8.370 nan 0.000 0.465 76 A N 0.456 123.403 122.820 0.211 0.000 2.172 76 A HA -0.047 4.274 4.320 0.000 0.000 0.216 76 A C 2.285 179.951 177.584 0.136 0.000 1.154 76 A CA 0.387 52.508 52.037 0.139 0.000 0.701 76 A CB -0.554 18.498 19.000 0.087 0.000 0.789 76 A HN 0.196 nan 8.150 nan 0.000 0.465 77 L N -0.607 120.723 121.223 0.178 0.000 2.093 77 L HA -0.160 4.180 4.340 0.000 0.000 0.208 77 L C 2.416 179.404 176.870 0.196 0.000 1.085 77 L CA 0.763 55.707 54.840 0.172 0.000 0.755 77 L CB -0.448 41.729 42.059 0.197 0.000 0.904 77 L HN 0.402 nan 8.230 nan 0.000 0.435 78 L N -0.538 120.815 121.223 0.216 0.000 1.973 78 L HA -0.079 4.261 4.340 0.000 0.000 0.208 78 L C 1.141 178.074 176.870 0.104 0.000 1.073 78 L CA 1.752 56.685 54.840 0.155 0.000 0.746 78 L CB -0.964 41.174 42.059 0.130 0.000 0.891 78 L HN 0.463 nan 8.230 nan 0.000 0.433 79 Q N 0.000 119.857 119.800 0.096 0.000 2.315 79 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 79 Q CA 0.000 nan 55.803 nan 0.000 1.022 79 Q CB 0.000 nan 28.738 nan 0.000 1.108 79 Q HN 0.000 nan 8.270 nan 0.000 0.481