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 3bt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLIcGTNYcK DHPcTSPIAR AScRSPATYR ANHSGKcAcc PAcVTLLRER DATA SEQUENCE AAcKTYSKEI GETPSAVcQE PLKcLNGVcT KVTPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.257 176.300 -0.071 0.000 2.045 1 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 2 L N 2.071 123.234 121.223 -0.100 0.000 2.389 2 L HA 0.562 4.903 4.340 0.001 0.000 0.265 2 L C 0.419 177.211 176.870 -0.130 0.000 1.167 2 L CA -0.709 54.077 54.840 -0.090 0.000 1.045 2 L CB -0.201 41.812 42.059 -0.077 0.000 1.351 2 L HN 0.291 nan 8.230 nan 0.000 0.419 3 I N 1.090 121.616 120.570 -0.073 0.000 3.442 3 I HA -0.297 3.873 4.170 0.001 0.000 0.358 3 I C 0.149 176.207 176.117 -0.098 0.000 1.163 3 I CA 0.712 61.974 61.300 -0.064 0.000 1.629 3 I CB -0.189 37.805 38.000 -0.010 0.000 1.237 3 I HN 0.717 nan 8.210 nan 0.000 0.453 4 c N 7.460 125.977 118.600 -0.138 0.000 2.203 4 c HA 0.379 4.950 4.570 0.001 0.000 0.413 4 c C 1.264 175.340 174.090 -0.024 0.000 1.054 4 c CA -0.791 55.425 56.329 -0.188 0.000 1.496 4 c CB -1.411 40.952 42.510 -0.245 0.000 1.573 4 c HN 0.942 nan 8.230 nan 0.000 0.498 5 G N 1.733 110.575 108.800 0.070 0.000 2.636 5 G HA2 0.297 4.257 3.960 0.001 0.000 0.246 5 G HA3 0.297 4.257 3.960 0.001 0.000 0.246 5 G C 1.154 176.113 174.900 0.098 0.000 1.216 5 G CA 0.522 45.672 45.100 0.084 0.000 0.854 5 G HN 0.682 nan 8.290 nan 0.000 0.572 6 T N -1.244 113.351 114.554 0.070 0.000 2.822 6 T HA -0.171 4.180 4.350 0.001 0.000 0.270 6 T C 1.406 176.158 174.700 0.086 0.000 1.064 6 T CA 1.525 63.664 62.100 0.065 0.000 1.131 6 T CB -0.051 68.843 68.868 0.044 0.000 0.858 6 T HN 0.394 nan 8.240 nan 0.000 0.483 7 N N -0.184 118.575 118.700 0.097 0.000 2.203 7 N HA 0.174 4.915 4.740 0.001 0.000 0.207 7 N C 0.796 176.378 175.510 0.120 0.000 1.130 7 N CA -0.184 52.917 53.050 0.086 0.000 0.861 7 N CB -0.071 38.444 38.487 0.047 0.000 1.005 7 N HN 0.523 nan 8.380 nan 0.000 0.507 8 Y N 1.379 121.717 120.300 0.064 0.000 2.081 8 Y HA -0.331 4.218 4.550 -0.003 0.000 0.280 8 Y C 2.153 178.149 175.900 0.159 0.000 1.163 8 Y CA 1.782 59.959 58.100 0.127 0.000 1.135 8 Y CB -0.227 38.287 38.460 0.089 0.000 0.970 8 Y HN 0.069 nan 8.280 nan 0.000 0.498 9 c N 0.785 119.567 118.600 0.304 0.000 2.437 9 c HA -0.104 4.467 4.570 0.001 0.000 0.283 9 c C 2.432 176.554 174.090 0.052 0.000 1.424 9 c CA 0.996 57.445 56.329 0.199 0.000 1.782 9 c CB -1.123 41.502 42.510 0.191 0.000 1.833 9 c HN 0.530 nan 8.230 nan 0.000 0.532 10 K N 0.933 121.343 120.400 0.016 0.000 2.097 10 K HA -0.111 4.209 4.320 0.001 0.000 0.205 10 K C 1.326 177.853 176.600 -0.122 0.000 1.050 10 K CA 1.280 57.547 56.287 -0.034 0.000 0.938 10 K CB -0.135 32.352 32.500 -0.022 0.000 0.718 10 K HN 0.504 nan 8.250 nan 0.000 0.442 11 D N -0.345 119.921 120.400 -0.224 0.000 2.249 11 D HA -0.039 4.602 4.640 0.001 0.000 0.205 11 D C 0.431 176.279 176.300 -0.754 0.000 0.962 11 D CA 0.969 54.684 54.000 -0.475 0.000 0.860 11 D CB 0.222 40.688 40.800 -0.556 0.000 0.955 11 D HN 0.309 nan 8.370 nan 0.000 0.505 12 H N 0.652 119.559 119.070 -0.272 0.000 2.336 12 H HA 0.239 4.795 4.556 0.000 0.000 0.230 12 H C -2.231 173.070 175.328 -0.046 0.000 1.426 12 H CA -1.403 54.527 56.048 -0.196 0.000 1.359 12 H CB 0.822 30.376 29.762 -0.346 0.000 1.555 12 H HN 0.114 nan 8.280 nan 0.000 0.512 13 P HA -0.038 nan 4.420 nan 0.000 0.272 13 P C 0.597 177.936 177.300 0.064 0.000 1.230 13 P CA -0.279 62.846 63.100 0.042 0.000 0.788 13 P CB 1.247 32.952 31.700 0.008 0.000 0.949 14 c N 2.393 121.034 118.600 0.069 0.000 2.627 14 c HA 0.097 4.668 4.570 0.001 0.000 0.404 14 c C 2.151 176.272 174.090 0.052 0.000 1.340 14 c CA 0.398 56.768 56.329 0.068 0.000 1.758 14 c CB -1.541 41.013 42.510 0.073 0.000 2.501 14 c HN 0.627 nan 8.230 nan 0.000 0.588 15 T N 2.876 117.459 114.554 0.048 0.000 2.851 15 T HA -0.027 4.324 4.350 0.001 0.000 0.262 15 T C 0.868 175.590 174.700 0.036 0.000 1.043 15 T CA 1.295 63.417 62.100 0.037 0.000 1.140 15 T CB 0.035 68.924 68.868 0.034 0.000 0.872 15 T HN 0.741 nan 8.240 nan 0.000 0.446 16 S N 2.245 117.970 115.700 0.041 0.000 2.128 16 S HA 0.310 4.781 4.470 0.001 0.000 0.157 16 S C -2.589 172.041 174.600 0.050 0.000 1.650 16 S CA -1.093 57.131 58.200 0.040 0.000 1.269 16 S CB 0.877 64.097 63.200 0.035 0.000 1.227 16 S HN 0.343 nan 8.310 nan 0.000 0.405 17 P HA 0.338 nan 4.420 nan 0.000 0.275 17 P C 0.172 177.520 177.300 0.081 0.000 1.227 17 P CA -0.571 62.576 63.100 0.078 0.000 0.781 17 P CB 0.577 32.328 31.700 0.085 0.000 0.906 18 I N -0.589 120.043 120.570 0.104 0.000 2.720 18 I HA 0.564 4.735 4.170 0.001 0.000 0.287 18 I C 0.110 176.300 176.117 0.122 0.000 1.090 18 I CA -0.994 60.368 61.300 0.103 0.000 1.384 18 I CB 0.869 38.939 38.000 0.116 0.000 1.420 18 I HN 0.298 nan 8.210 nan 0.000 0.575 19 A N 4.851 127.704 122.820 0.055 0.000 2.302 19 A HA 0.345 4.666 4.320 0.001 0.000 0.285 19 A C 1.300 178.807 177.584 -0.129 0.000 1.105 19 A CA -0.616 51.405 52.037 -0.026 0.000 0.816 19 A CB 0.765 19.738 19.000 -0.045 0.000 1.067 19 A HN 0.976 nan 8.150 nan 0.000 0.489 20 R N 1.339 121.563 120.500 -0.460 0.000 2.091 20 R HA -0.165 4.176 4.340 0.001 0.000 0.238 20 R C 1.862 177.973 176.300 -0.315 0.000 1.136 20 R CA 1.850 57.443 56.100 -0.844 0.000 0.959 20 R CB -0.404 29.258 30.300 -1.063 0.000 0.856 20 R HN 0.825 nan 8.270 nan 0.000 0.437 21 A N 0.160 122.858 122.820 -0.203 0.000 2.186 21 A HA -0.142 4.178 4.320 0.001 0.000 0.219 21 A C 1.972 179.523 177.584 -0.056 0.000 1.159 21 A CA 1.717 53.691 52.037 -0.104 0.000 0.680 21 A CB -0.426 18.526 19.000 -0.081 0.000 0.787 21 A HN 0.611 nan 8.150 nan 0.000 0.467 22 S N -2.089 113.588 115.700 -0.040 0.000 2.503 22 S HA 0.075 4.546 4.470 0.001 0.000 0.215 22 S C 0.602 175.212 174.600 0.016 0.000 1.003 22 S CA 0.087 58.285 58.200 -0.003 0.000 0.910 22 S CB -0.861 62.347 63.200 0.013 0.000 0.790 22 S HN 0.415 nan 8.310 nan 0.000 0.514 23 c N 3.971 122.589 118.600 0.029 0.000 2.637 23 c HA 0.563 5.134 4.570 0.001 0.000 0.418 23 c C 0.522 174.625 174.090 0.022 0.000 1.319 23 c CA -0.722 55.634 56.329 0.045 0.000 1.949 23 c CB -0.554 42.010 42.510 0.091 0.000 2.639 23 c HN 0.429 nan 8.230 nan 0.000 0.594 24 R N 2.490 123.001 120.500 0.018 0.000 2.360 24 R HA 0.316 4.656 4.340 0.001 0.000 0.318 24 R C -0.011 176.293 176.300 0.007 0.000 0.950 24 R CA -0.024 56.082 56.100 0.009 0.000 0.837 24 R CB 1.544 31.848 30.300 0.007 0.000 1.165 24 R HN 0.936 nan 8.270 nan 0.000 0.458 25 S N 2.833 118.536 115.700 0.005 0.000 2.558 25 S HA 0.066 4.537 4.470 0.001 0.000 0.291 25 S C -0.699 173.901 174.600 -0.000 0.000 1.306 25 S CA -0.659 57.542 58.200 0.002 0.000 1.056 25 S CB 0.454 63.654 63.200 0.001 0.000 0.836 25 S HN 0.483 nan 8.310 nan 0.000 0.504 26 P HA 0.178 nan 4.420 nan 0.000 0.236 26 P C 0.406 177.700 177.300 -0.010 0.000 1.177 26 P CA 0.323 63.420 63.100 -0.006 0.000 0.773 26 P CB -0.329 31.366 31.700 -0.008 0.000 0.878 27 A N 1.039 123.854 122.820 -0.008 0.000 2.498 27 A HA 0.421 4.742 4.320 0.001 0.000 0.239 27 A C 0.611 178.194 177.584 -0.002 0.000 1.068 27 A CA 0.423 52.452 52.037 -0.013 0.000 0.766 27 A CB -0.262 18.734 19.000 -0.008 0.000 1.003 27 A HN 0.351 nan 8.150 nan 0.000 0.497 28 T N -0.427 114.119 114.554 -0.013 0.000 2.900 28 T HA 0.509 4.860 4.350 0.001 0.000 0.295 28 T C -0.683 174.037 174.700 0.034 0.000 1.044 28 T CA -0.521 61.589 62.100 0.017 0.000 0.995 28 T CB 0.978 69.846 68.868 -0.001 0.000 1.072 28 T HN 0.622 nan 8.240 nan 0.000 0.473 29 Y N 2.375 122.650 120.300 -0.043 0.000 2.359 29 Y HA 0.510 5.060 4.550 0.001 0.000 0.330 29 Y C 0.306 176.184 175.900 -0.038 0.000 1.143 29 Y CA -0.560 57.520 58.100 -0.035 0.000 1.318 29 Y CB 0.612 39.062 38.460 -0.016 0.000 1.234 29 Y HN 0.613 nan 8.280 nan 0.000 0.522 30 R N 4.719 124.797 120.500 -0.703 0.000 2.513 30 R HA 0.499 4.840 4.340 0.001 0.000 0.301 30 R C 0.334 176.094 176.300 -0.900 0.000 0.968 30 R CA -0.178 55.562 56.100 -0.600 0.000 0.872 30 R CB 1.806 31.927 30.300 -0.299 0.000 1.177 30 R HN 0.860 nan 8.270 nan 0.000 0.444 31 A N 2.922 125.362 122.820 -0.633 0.000 1.972 31 A HA -0.075 4.246 4.320 0.001 0.000 0.219 31 A C 0.495 177.999 177.584 -0.134 0.000 1.169 31 A CA 1.093 52.928 52.037 -0.336 0.000 0.635 31 A CB 0.013 19.005 19.000 -0.014 0.000 0.810 31 A HN 0.648 nan 8.150 nan 0.000 0.446 32 N N -1.900 116.752 118.700 -0.080 0.000 2.609 32 N HA 0.352 5.093 4.740 0.001 0.000 0.268 32 N C -0.516 175.040 175.510 0.077 0.000 1.106 32 N CA -0.109 52.949 53.050 0.013 0.000 0.823 32 N CB 1.438 39.940 38.487 0.026 0.000 1.263 32 N HN 0.501 nan 8.380 nan 0.000 0.533 33 H N 0.045 119.111 119.070 -0.007 0.000 2.276 33 H HA 0.282 4.839 4.556 0.002 0.000 0.199 33 H C -0.177 175.232 175.328 0.136 0.000 0.867 33 H CA 0.546 56.631 56.048 0.060 0.000 0.948 33 H CB 0.724 30.476 29.762 -0.018 0.000 1.251 33 H HN 0.238 nan 8.280 nan 0.000 0.388 34 S N 0.223 115.993 115.700 0.117 0.000 2.617 34 S HA 0.578 5.048 4.470 0.001 0.000 0.283 34 S C -0.032 174.575 174.600 0.010 0.000 1.189 34 S CA -0.141 58.098 58.200 0.065 0.000 1.036 34 S CB 1.387 64.653 63.200 0.110 0.000 1.014 34 S HN 0.932 nan 8.310 nan 0.000 0.522 35 G N 1.737 110.521 108.800 -0.027 0.000 2.781 35 G HA2 -0.164 3.797 3.960 0.001 0.000 0.683 35 G HA3 -0.164 3.797 3.960 0.001 0.000 0.683 35 G C -1.047 173.804 174.900 -0.082 0.000 1.390 35 G CA -1.011 44.071 45.100 -0.030 0.000 0.850 35 G HN 0.695 nan 8.290 nan 0.000 0.557 36 K N -0.600 119.758 120.400 -0.070 0.000 2.491 36 K HA 0.257 4.578 4.320 0.001 0.000 0.279 36 K C 1.291 177.782 176.600 -0.181 0.000 1.026 36 K CA 0.781 56.986 56.287 -0.136 0.000 1.070 36 K CB -0.185 32.263 32.500 -0.086 0.000 0.887 36 K HN 1.334 nan 8.250 nan 0.000 0.481 37 c N 2.187 120.597 118.600 -0.317 0.000 4.252 37 c HA -0.257 4.314 4.570 0.001 0.000 0.285 37 c C 0.916 174.930 174.090 -0.126 0.000 1.466 37 c CA 0.537 56.672 56.329 -0.325 0.000 1.946 37 c CB -2.901 39.202 42.510 -0.678 0.000 1.366 37 c HN 1.122 nan 8.230 nan 0.000 0.783 38 A N -2.555 120.211 122.820 -0.091 0.000 2.869 38 A HA -0.307 4.014 4.320 0.001 0.000 0.280 38 A C 1.160 178.764 177.584 0.033 0.000 1.458 38 A CA 1.214 53.238 52.037 -0.022 0.000 0.776 38 A CB -2.234 16.768 19.000 0.002 0.000 1.028 38 A HN 1.415 nan 8.150 nan 0.000 0.547 39 c N -1.229 117.408 118.600 0.062 0.000 2.456 39 c HA 0.094 4.665 4.570 0.001 0.000 0.279 39 c C 1.550 175.690 174.090 0.083 0.000 1.427 39 c CA 0.622 57.011 56.329 0.101 0.000 1.778 39 c CB -1.385 41.222 42.510 0.163 0.000 1.842 39 c HN 0.821 nan 8.230 nan 0.000 0.531 40 c N 2.615 121.258 118.600 0.072 0.000 2.341 40 c HA 0.430 5.001 4.570 0.001 0.000 0.338 40 c C -1.950 172.179 174.090 0.065 0.000 1.257 40 c CA -1.276 55.097 56.329 0.073 0.000 1.883 40 c CB 0.874 43.427 42.510 0.073 0.000 2.334 40 c HN 0.365 nan 8.230 nan 0.000 0.524 41 P HA 0.362 nan 4.420 nan 0.000 0.270 41 P C -0.874 176.433 177.300 0.012 0.000 1.223 41 P CA 0.284 63.367 63.100 -0.028 0.000 0.785 41 P CB 0.787 32.550 31.700 0.105 0.000 0.923 42 A N 1.232 124.004 122.820 -0.080 0.000 2.572 42 A HA 0.517 4.838 4.320 0.001 0.000 0.295 42 A C -1.026 176.514 177.584 -0.073 0.000 1.072 42 A CA -0.514 51.511 52.037 -0.020 0.000 0.691 42 A CB 0.790 19.811 19.000 0.035 0.000 1.291 42 A HN 0.535 nan 8.150 nan 0.000 0.404 43 c N 2.321 120.915 118.600 -0.010 0.000 2.256 43 c HA 0.574 5.145 4.570 0.001 0.000 0.333 43 c C 0.722 174.759 174.090 -0.089 0.000 1.183 43 c CA -0.589 55.731 56.329 -0.015 0.000 1.692 43 c CB -0.966 41.564 42.510 0.034 0.000 2.274 43 c HN 0.822 nan 8.230 nan 0.000 0.509 44 V N 2.182 121.997 119.914 -0.165 0.000 2.713 44 V HA 0.752 4.873 4.120 0.001 0.000 0.307 44 V C -0.012 176.005 176.094 -0.128 0.000 1.052 44 V CA -0.042 62.122 62.300 -0.227 0.000 0.967 44 V CB 1.627 33.161 31.823 -0.482 0.000 1.019 44 V HN 0.719 nan 8.190 nan 0.000 0.459 45 T N 5.556 120.051 114.554 -0.098 0.000 2.824 45 T HA 0.656 5.006 4.350 0.001 0.000 0.280 45 T C -0.282 174.380 174.700 -0.063 0.000 0.995 45 T CA -0.301 61.763 62.100 -0.060 0.000 1.009 45 T CB 1.057 69.906 68.868 -0.031 0.000 0.955 45 T HN 0.654 nan 8.240 nan 0.000 0.452 46 L N 3.639 124.832 121.223 -0.051 0.000 2.322 46 L HA 0.619 4.959 4.340 0.001 0.000 0.279 46 L C -0.529 176.324 176.870 -0.029 0.000 1.036 46 L CA -0.971 53.841 54.840 -0.046 0.000 0.807 46 L CB 1.094 43.124 42.059 -0.048 0.000 1.226 46 L HN 0.359 nan 8.230 nan 0.000 0.433 47 L N 2.654 123.862 121.223 -0.025 0.000 2.334 47 L HA 0.600 4.940 4.340 0.001 0.000 0.273 47 L C -0.000 176.862 176.870 -0.014 0.000 1.013 47 L CA -0.978 53.853 54.840 -0.015 0.000 0.816 47 L CB 1.442 43.495 42.059 -0.009 0.000 1.278 47 L HN 0.513 nan 8.230 nan 0.000 0.431 48 R N 0.748 121.242 120.500 -0.010 0.000 2.543 48 R HA 0.216 4.556 4.340 0.001 0.000 0.268 48 R C -0.225 176.071 176.300 -0.006 0.000 1.067 48 R CA -0.778 55.316 56.100 -0.009 0.000 1.142 48 R CB 0.618 30.914 30.300 -0.007 0.000 1.110 48 R HN 0.608 nan 8.270 nan 0.000 0.549 49 E N 1.329 121.525 120.200 -0.006 0.000 2.529 49 E HA -0.148 4.202 4.350 0.001 0.000 0.259 49 E C -0.050 176.548 176.600 -0.002 0.000 0.966 49 E CA 0.243 56.640 56.400 -0.004 0.000 0.937 49 E CB 0.311 30.009 29.700 -0.004 0.000 0.923 49 E HN 0.360 nan 8.360 nan 0.000 0.468 50 R N 0.286 120.785 120.500 -0.001 0.000 3.428 50 R HA -0.184 4.157 4.340 0.001 0.000 0.404 50 R C -0.127 176.174 176.300 0.001 0.000 0.489 50 R CA 1.179 57.279 56.100 0.000 0.000 1.482 50 R CB -2.650 27.650 30.300 -0.000 0.000 1.960 50 R HN 0.599 nan 8.270 nan 0.000 0.331 51 A N 1.562 124.383 122.820 0.000 0.000 2.498 51 A HA 0.568 4.889 4.320 0.001 0.000 0.239 51 A C 0.871 178.458 177.584 0.004 0.000 1.068 51 A CA 0.587 52.625 52.037 0.001 0.000 0.766 51 A CB 0.232 19.232 19.000 -0.000 0.000 1.003 51 A HN 0.564 nan 8.150 nan 0.000 0.497 52 A N 0.872 123.696 122.820 0.005 0.000 2.462 52 A HA 0.465 4.786 4.320 0.001 0.000 0.243 52 A C 0.512 178.103 177.584 0.012 0.000 1.076 52 A CA 0.499 52.541 52.037 0.008 0.000 0.773 52 A CB -0.810 18.195 19.000 0.008 0.000 1.010 52 A HN 2.131 nan 8.150 nan 0.000 0.493 53 c N 0.633 119.243 118.600 0.016 0.000 2.994 53 c HA 0.778 5.349 4.570 0.001 0.000 0.305 53 c C -0.578 173.530 174.090 0.031 0.000 1.251 53 c CA -1.394 54.950 56.329 0.025 0.000 1.478 53 c CB 0.813 43.339 42.510 0.025 0.000 1.922 53 c HN 0.881 nan 8.230 nan 0.000 0.472 54 K N 1.471 121.896 120.400 0.043 0.000 2.143 54 K HA 0.554 4.875 4.320 0.001 0.000 0.272 54 K C 0.441 177.079 176.600 0.065 0.000 1.001 54 K CA 0.063 56.377 56.287 0.045 0.000 0.915 54 K CB 1.051 33.579 32.500 0.046 0.000 1.047 54 K HN 0.895 nan 8.250 nan 0.000 0.458 55 T N -0.191 114.390 114.554 0.046 0.000 2.908 55 T HA -0.081 4.270 4.350 0.001 0.000 0.301 55 T C -0.531 174.214 174.700 0.076 0.000 1.019 55 T CA -0.154 61.976 62.100 0.049 0.000 1.152 55 T CB 0.007 68.882 68.868 0.011 0.000 0.966 55 T HN 0.489 nan 8.240 nan 0.000 0.540 56 Y N 2.593 122.875 120.300 -0.031 0.000 2.334 56 Y HA 0.502 5.055 4.550 0.004 0.000 0.336 56 Y C -0.178 175.682 175.900 -0.067 0.000 0.960 56 Y CA -0.656 57.412 58.100 -0.054 0.000 1.164 56 Y CB 1.467 39.897 38.460 -0.052 0.000 1.155 56 Y HN 0.874 nan 8.280 nan 0.000 0.478 57 S N 6.306 121.684 115.700 -0.538 0.000 2.737 57 S HA 0.217 4.687 4.470 0.001 0.000 0.269 57 S C 0.300 174.572 174.600 -0.546 0.000 1.150 57 S CA -0.699 57.255 58.200 -0.410 0.000 1.077 57 S CB 0.496 63.577 63.200 -0.198 0.000 1.075 57 S HN 0.908 nan 8.310 nan 0.000 0.476 58 K N 2.940 123.002 120.400 -0.564 0.000 2.148 58 K HA 0.021 4.342 4.320 0.001 0.000 0.204 58 K C 0.890 177.308 176.600 -0.302 0.000 1.050 58 K CA 1.403 57.433 56.287 -0.429 0.000 0.942 58 K CB -0.192 32.142 32.500 -0.276 0.000 0.724 58 K HN 0.431 nan 8.250 nan 0.000 0.446 59 E N 0.560 120.612 120.200 -0.245 0.000 2.267 59 E HA -0.114 4.237 4.350 0.001 0.000 0.197 59 E C 1.327 177.808 176.600 -0.198 0.000 0.998 59 E CA 0.979 57.252 56.400 -0.212 0.000 0.830 59 E CB -0.014 29.596 29.700 -0.150 0.000 0.751 59 E HN 0.390 nan 8.360 nan 0.000 0.491 60 I N -2.065 118.383 120.570 -0.204 0.000 4.288 60 I HA 0.220 4.391 4.170 0.001 0.000 0.331 60 I C 1.239 177.256 176.117 -0.166 0.000 1.322 60 I CA 0.553 61.755 61.300 -0.163 0.000 1.149 60 I CB 0.924 38.838 38.000 -0.144 0.000 1.112 60 I HN 0.168 nan 8.210 nan 0.000 0.403 61 G N 0.709 109.381 108.800 -0.214 0.000 2.143 61 G HA2 -0.223 3.738 3.960 0.001 0.000 0.249 61 G HA3 -0.223 3.738 3.960 0.001 0.000 0.249 61 G C 0.161 174.946 174.900 -0.193 0.000 0.981 61 G CA -0.111 44.876 45.100 -0.189 0.000 0.665 61 G HN 0.276 nan 8.290 nan 0.000 0.528 62 E N 1.562 121.615 120.200 -0.244 0.000 1.963 62 E HA 0.406 4.757 4.350 0.001 0.000 0.274 62 E C 0.456 176.858 176.600 -0.330 0.000 1.061 62 E CA 0.537 56.811 56.400 -0.211 0.000 0.847 62 E CB 0.647 30.253 29.700 -0.157 0.000 1.083 62 E HN 0.566 nan 8.360 nan 0.000 0.402 63 T N 0.224 114.652 114.554 -0.209 0.000 3.410 63 T HA 0.325 4.675 4.350 0.001 0.000 0.328 63 T C -2.289 172.496 174.700 0.141 0.000 1.567 63 T CA -1.890 60.112 62.100 -0.163 0.000 1.626 63 T CB 0.709 69.461 68.868 -0.193 0.000 0.939 63 T HN 0.038 nan 8.240 nan 0.000 0.656 64 P HA 0.260 nan 4.420 nan 0.000 0.271 64 P C 0.658 178.152 177.300 0.323 0.000 1.218 64 P CA -0.212 63.016 63.100 0.213 0.000 0.780 64 P CB 1.106 32.907 31.700 0.168 0.000 0.901 65 S N 0.464 116.288 115.700 0.206 0.000 2.522 65 S HA 0.102 4.573 4.470 0.001 0.000 0.227 65 S C 1.007 175.627 174.600 0.034 0.000 0.986 65 S CA 0.331 58.609 58.200 0.129 0.000 0.929 65 S CB -0.127 63.106 63.200 0.055 0.000 0.769 65 S HN 0.708 nan 8.310 nan 0.000 0.529 66 A N 2.018 124.878 122.820 0.066 0.000 2.256 66 A HA 0.635 4.956 4.320 0.001 0.000 0.317 66 A C -0.113 177.491 177.584 0.034 0.000 1.318 66 A CA -0.636 51.414 52.037 0.021 0.000 0.894 66 A CB 0.405 19.418 19.000 0.022 0.000 1.165 66 A HN 0.264 nan 8.150 nan 0.000 0.525 67 V N -0.631 119.275 119.914 -0.012 0.000 3.001 67 V HA 0.598 4.718 4.120 0.001 0.000 0.314 67 V C 0.234 176.303 176.094 -0.041 0.000 1.099 67 V CA -1.291 60.991 62.300 -0.029 0.000 0.989 67 V CB 0.730 32.500 31.823 -0.088 0.000 1.040 67 V HN 0.831 nan 8.190 nan 0.000 0.434 68 c N 2.242 120.821 118.600 -0.036 0.000 2.657 68 c HA 0.243 4.814 4.570 0.001 0.000 0.420 68 c C 0.763 174.827 174.090 -0.042 0.000 1.323 68 c CA 0.231 56.542 56.329 -0.030 0.000 1.894 68 c CB -0.435 42.064 42.510 -0.019 0.000 2.681 68 c HN 1.035 nan 8.230 nan 0.000 0.613 69 Q N 1.815 121.595 119.800 -0.033 0.000 2.286 69 Q HA 0.120 4.461 4.340 0.001 0.000 0.265 69 Q C -0.050 175.931 176.000 -0.031 0.000 1.080 69 Q CA 0.007 55.789 55.803 -0.035 0.000 0.906 69 Q CB 0.380 29.101 28.738 -0.028 0.000 1.227 69 Q HN 0.646 nan 8.270 nan 0.000 0.409 70 E N 4.637 124.815 120.200 -0.037 0.000 2.653 70 E HA -0.104 4.247 4.350 0.001 0.000 0.264 70 E C -1.710 174.877 176.600 -0.021 0.000 0.949 70 E CA -0.203 56.179 56.400 -0.030 0.000 0.953 70 E CB 0.392 30.073 29.700 -0.032 0.000 0.925 70 E HN 0.513 nan 8.360 nan 0.000 0.475 71 P HA 0.102 nan 4.420 nan 0.000 0.258 71 P C -0.698 176.594 177.300 -0.013 0.000 1.416 71 P CA -0.208 62.884 63.100 -0.014 0.000 0.927 71 P CB 0.298 31.992 31.700 -0.010 0.000 1.444 72 L N 0.941 122.156 121.223 -0.015 0.000 2.485 72 L HA 0.117 4.458 4.340 0.001 0.000 0.275 72 L C 0.892 177.755 176.870 -0.011 0.000 1.207 72 L CA 1.044 55.877 54.840 -0.011 0.000 0.855 72 L CB -0.198 41.854 42.059 -0.012 0.000 1.114 72 L HN -0.097 nan 8.230 nan 0.000 0.485 73 K N 1.323 121.721 120.400 -0.004 0.000 2.316 73 K HA 0.293 4.613 4.320 0.001 0.000 0.251 73 K C -0.899 175.706 176.600 0.009 0.000 0.934 73 K CA -0.530 55.759 56.287 0.003 0.000 0.802 73 K CB 1.692 34.196 32.500 0.007 0.000 1.171 73 K HN 0.571 nan 8.250 nan 0.000 0.426 74 c N 4.776 123.388 118.600 0.019 0.000 2.459 74 c HA 0.358 4.929 4.570 0.001 0.000 0.358 74 c C -0.190 173.914 174.090 0.022 0.000 1.162 74 c CA -0.416 55.928 56.329 0.024 0.000 1.559 74 c CB -2.044 40.491 42.510 0.041 0.000 2.132 74 c HN 0.465 nan 8.230 nan 0.000 0.536 75 L N 6.526 127.757 121.223 0.014 0.000 2.362 75 L HA 0.444 4.784 4.340 0.001 0.000 0.275 75 L C 0.845 177.720 176.870 0.008 0.000 0.998 75 L CA -0.403 54.443 54.840 0.011 0.000 0.820 75 L CB 1.242 43.306 42.059 0.007 0.000 1.270 75 L HN 0.785 nan 8.230 nan 0.000 0.415 76 N N 2.038 120.742 118.700 0.007 0.000 2.708 76 N HA -0.227 4.513 4.740 0.001 0.000 0.251 76 N C 0.840 176.354 175.510 0.007 0.000 1.123 76 N CA 0.442 53.495 53.050 0.005 0.000 0.739 76 N CB -0.689 37.801 38.487 0.004 0.000 1.113 76 N HN 1.142 nan 8.380 nan 0.000 0.561 77 G N -1.658 107.148 108.800 0.010 0.000 2.136 77 G HA2 -0.241 3.720 3.960 0.001 0.000 0.242 77 G HA3 -0.241 3.720 3.960 0.001 0.000 0.242 77 G C -0.183 174.724 174.900 0.011 0.000 0.989 77 G CA 0.255 45.362 45.100 0.012 0.000 0.682 77 G HN 0.426 nan 8.290 nan 0.000 0.522 78 V N 0.173 120.092 119.914 0.010 0.000 2.760 78 V HA 0.412 4.533 4.120 0.001 0.000 0.309 78 V C 0.737 176.835 176.094 0.007 0.000 1.077 78 V CA -0.750 61.554 62.300 0.007 0.000 0.910 78 V CB 1.998 33.824 31.823 0.005 0.000 1.008 78 V HN 0.410 nan 8.190 nan 0.000 0.424 79 c N 4.133 122.736 118.600 0.005 0.000 2.663 79 c HA 0.366 4.936 4.570 0.001 0.000 0.398 79 c C 0.970 175.060 174.090 0.001 0.000 1.356 79 c CA -0.027 56.303 56.329 0.002 0.000 1.629 79 c CB -1.353 41.156 42.510 -0.002 0.000 2.402 79 c HN 0.878 nan 8.230 nan 0.000 0.598 80 T N 3.704 118.258 114.554 0.001 0.000 2.797 80 T HA 0.234 4.585 4.350 0.001 0.000 0.279 80 T C -0.078 174.621 174.700 -0.001 0.000 0.991 80 T CA -0.591 61.509 62.100 0.001 0.000 0.979 80 T CB 1.095 69.964 68.868 0.002 0.000 0.943 80 T HN 0.630 nan 8.240 nan 0.000 0.444 81 K N 3.241 123.640 120.400 -0.002 0.000 2.351 81 K HA 0.277 4.598 4.320 0.001 0.000 0.287 81 K C -0.808 175.791 176.600 -0.001 0.000 1.068 81 K CA -0.163 56.123 56.287 -0.002 0.000 0.998 81 K CB 0.013 32.511 32.500 -0.003 0.000 0.968 81 K HN 0.322 nan 8.250 nan 0.000 0.464 82 V N 4.132 124.045 119.914 -0.002 0.000 2.370 82 V HA 0.160 4.281 4.120 0.001 0.000 0.279 82 V C 0.047 176.140 176.094 -0.001 0.000 1.029 82 V CA -0.536 61.764 62.300 -0.001 0.000 0.870 82 V CB 1.644 33.467 31.823 0.000 0.000 0.984 82 V HN 0.749 nan 8.190 nan 0.000 0.451 83 T N 6.994 121.547 114.554 -0.001 0.000 2.791 83 T HA 0.514 4.865 4.350 0.001 0.000 0.288 83 T C -2.240 172.459 174.700 -0.001 0.000 0.999 83 T CA -1.097 61.002 62.100 -0.001 0.000 0.952 83 T CB 1.148 70.015 68.868 -0.001 0.000 0.938 83 T HN 0.636 nan 8.240 nan 0.000 0.444 84 P HA 0.350 nan 4.420 nan 0.000 0.271 84 P C 0.188 177.488 177.300 -0.001 0.000 1.216 84 P CA -0.407 62.693 63.100 -0.001 0.000 0.771 84 P CB 0.538 32.237 31.700 -0.001 0.000 0.864 85 R N 0.000 120.500 120.500 -0.001 0.000 2.786 85 R HA 0.000 4.341 4.340 0.001 0.000 0.208 85 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 85 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 85 R HN 0.000 nan 8.270 nan 0.000 0.535