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 2aw7_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 4.420 124.302 119.914 -0.053 0.000 2.455 2 V HA 0.877 4.997 4.120 0.000 0.000 0.273 2 V C -0.001 176.018 176.094 -0.124 0.000 1.045 2 V CA 1.159 63.383 62.300 -0.127 0.000 0.976 2 V CB 0.790 32.497 31.823 -0.193 0.000 0.993 2 V HN 0.931 nan 8.190 nan 0.000 0.475 3 T N 4.783 119.255 114.554 -0.137 0.000 2.831 3 T HA 0.676 5.026 4.350 0.000 0.000 0.287 3 T C -0.602 174.021 174.700 -0.129 0.000 1.070 3 T CA -0.855 61.183 62.100 -0.104 0.000 1.010 3 T CB 1.697 70.529 68.868 -0.059 0.000 1.264 3 T HN 0.483 nan 8.240 nan 0.000 0.532 4 I N 1.878 122.397 120.570 -0.084 0.000 2.382 4 I HA 0.542 4.712 4.170 0.000 0.000 0.285 4 I C 0.150 176.245 176.117 -0.038 0.000 1.007 4 I CA -0.923 60.335 61.300 -0.070 0.000 1.142 4 I CB 1.258 39.228 38.000 -0.049 0.000 1.289 4 I HN 0.750 nan 8.210 nan 0.000 0.453 5 R N 4.830 125.323 120.500 -0.011 0.000 2.922 5 R HA 0.860 5.200 4.340 0.000 0.000 0.256 5 R C -1.625 174.713 176.300 0.063 0.000 1.138 5 R CA -1.093 55.013 56.100 0.009 0.000 0.995 5 R CB 1.006 31.316 30.300 0.016 0.000 1.226 5 R HN 0.189 nan 8.270 nan 0.000 0.481 6 L N 0.558 121.831 121.223 0.084 0.000 2.322 6 L HA 0.678 5.018 4.340 0.000 0.000 0.279 6 L C -0.433 176.614 176.870 0.295 0.000 1.036 6 L CA -0.460 54.504 54.840 0.207 0.000 0.807 6 L CB 1.935 44.080 42.059 0.144 0.000 1.226 6 L HN 0.900 nan 8.230 nan 0.000 0.433 7 A N 2.986 126.023 122.820 0.362 0.000 2.360 7 A HA 0.500 4.820 4.320 0.000 0.000 0.309 7 A C -0.027 177.623 177.584 0.110 0.000 1.311 7 A CA -0.690 51.486 52.037 0.232 0.000 0.805 7 A CB 0.227 19.401 19.000 0.291 0.000 1.144 7 A HN 0.689 nan 8.150 nan 0.000 0.486 8 R N 1.584 122.029 120.500 -0.092 0.000 2.486 8 R HA 0.044 4.384 4.340 0.000 0.000 0.303 8 R C -0.522 175.528 176.300 -0.417 0.000 0.958 8 R CA 0.935 56.772 56.100 -0.439 0.000 1.077 8 R CB -0.017 30.041 30.300 -0.403 0.000 0.921 8 R HN 0.869 nan 8.270 nan 0.000 0.406 9 H N 1.389 120.404 119.070 -0.091 0.000 2.904 9 H HA 0.244 4.800 4.556 0.000 0.000 0.242 9 H C 0.020 175.328 175.328 -0.033 0.000 1.193 9 H CA 0.015 56.046 56.048 -0.028 0.000 0.946 9 H CB 1.439 31.213 29.762 0.019 0.000 2.135 9 H HN 0.738 nan 8.280 nan 0.000 0.652 10 G N 0.328 109.149 108.800 0.035 0.000 2.416 10 G HA2 0.599 4.559 3.960 0.000 0.000 0.329 10 G HA3 0.599 4.559 3.960 0.000 0.000 0.329 10 G C 0.082 174.981 174.900 -0.002 0.000 1.173 10 G CA -0.218 44.911 45.100 0.047 0.000 0.929 10 G HN 0.358 nan 8.290 nan 0.000 0.475 11 A N 1.804 124.625 122.820 0.002 0.000 2.504 11 A HA 0.302 4.622 4.320 0.000 0.000 0.242 11 A C 1.130 178.710 177.584 -0.006 0.000 1.100 11 A CA 0.070 52.103 52.037 -0.007 0.000 0.786 11 A CB 0.154 19.150 19.000 -0.006 0.000 1.050 11 A HN 0.728 nan 8.150 nan 0.000 0.512 12 K N 0.194 120.589 120.400 -0.007 0.000 2.542 12 K HA -0.049 4.271 4.320 0.000 0.000 0.276 12 K C 0.663 177.266 176.600 0.005 0.000 0.963 12 K CA 1.316 57.601 56.287 -0.004 0.000 0.975 12 K CB 0.094 32.593 32.500 -0.003 0.000 0.901 12 K HN 0.812 nan 8.250 nan 0.000 0.506 13 K N -0.388 120.018 120.400 0.010 0.000 10.062 13 K HA -0.279 4.041 4.320 0.000 0.000 0.515 13 K C 0.016 176.632 176.600 0.026 0.000 0.373 13 K CA 2.277 58.575 56.287 0.018 0.000 1.953 13 K CB -0.880 31.629 32.500 0.016 0.000 0.729 13 K HN 0.866 nan 8.250 nan 0.000 1.124 14 R N 2.665 123.180 120.500 0.026 0.000 2.230 14 R HA 0.315 4.655 4.340 0.000 0.000 0.337 14 R C -2.734 173.592 176.300 0.043 0.000 1.063 14 R CA -1.500 54.623 56.100 0.039 0.000 0.935 14 R CB 1.024 31.349 30.300 0.042 0.000 1.121 14 R HN 0.081 nan 8.270 nan 0.000 0.486 15 P HA 0.226 nan 4.420 nan 0.000 0.278 15 P C -1.189 176.147 177.300 0.060 0.000 1.266 15 P CA -0.500 62.582 63.100 -0.030 0.000 0.807 15 P CB 0.763 32.388 31.700 -0.125 0.000 1.094 16 F N 1.005 120.856 119.950 -0.165 0.000 3.228 16 F HA 0.335 4.862 4.527 0.000 0.000 0.385 16 F C -1.067 174.751 175.800 0.031 0.000 1.247 16 F CA -0.836 57.160 58.000 -0.008 0.000 1.211 16 F CB 0.119 39.119 39.000 -0.001 0.000 1.719 16 F HN 0.104 nan 8.300 nan 0.000 0.630 17 Y N 2.336 122.814 120.300 0.296 0.000 2.335 17 Y HA 0.370 4.920 4.550 0.000 0.000 0.348 17 Y C 0.686 176.876 175.900 0.484 0.000 1.280 17 Y CA 0.149 58.469 58.100 0.366 0.000 1.504 17 Y CB 0.544 39.192 38.460 0.313 0.000 1.366 17 Y HN 0.526 nan 8.280 nan 0.000 0.621 18 Q N 1.068 121.230 119.800 0.603 0.000 3.605 18 Q HA 0.310 4.650 4.340 0.000 0.000 0.222 18 Q C -1.531 174.694 176.000 0.375 0.000 0.915 18 Q CA -0.453 55.663 55.803 0.522 0.000 0.731 18 Q CB 0.992 30.011 28.738 0.469 0.000 1.423 18 Q HN 0.639 nan 8.270 nan 0.000 0.446 19 V N 2.609 122.704 119.914 0.300 0.000 2.717 19 V HA 0.162 4.282 4.120 0.000 0.000 0.302 19 V C -0.725 175.448 176.094 0.133 0.000 1.097 19 V CA 1.141 63.544 62.300 0.171 0.000 1.262 19 V CB 0.631 32.509 31.823 0.091 0.000 0.846 19 V HN 0.495 nan 8.190 nan 0.000 0.485 20 V N 6.930 126.903 119.914 0.098 0.000 2.971 20 V HA 0.594 4.714 4.120 0.000 0.000 0.309 20 V C -0.442 175.625 176.094 -0.045 0.000 1.130 20 V CA -0.503 61.812 62.300 0.024 0.000 0.964 20 V CB 2.650 34.532 31.823 0.098 0.000 1.029 20 V HN 0.871 nan 8.190 nan 0.000 0.427 21 V N 5.702 125.514 119.914 -0.169 0.000 2.461 21 V HA 0.881 5.001 4.120 0.000 0.000 0.275 21 V C 0.563 176.488 176.094 -0.281 0.000 1.047 21 V CA 0.746 62.854 62.300 -0.320 0.000 0.955 21 V CB 0.494 31.912 31.823 -0.675 0.000 0.988 21 V HN 1.362 nan 8.190 nan 0.000 0.471 22 A N 3.687 126.379 122.820 -0.214 0.000 2.581 22 A HA 0.543 4.863 4.320 0.000 0.000 0.290 22 A C -1.004 176.510 177.584 -0.116 0.000 1.119 22 A CA -0.668 51.301 52.037 -0.114 0.000 0.670 22 A CB 1.310 20.340 19.000 0.049 0.000 1.280 22 A HN 0.708 nan 8.150 nan 0.000 0.425 23 D N 0.884 121.243 120.400 -0.068 0.000 2.317 23 D HA 0.237 4.877 4.640 0.000 0.000 0.252 23 D C 1.518 177.800 176.300 -0.030 0.000 1.174 23 D CA 0.554 54.522 54.000 -0.052 0.000 0.866 23 D CB 1.241 42.023 40.800 -0.031 0.000 1.127 23 D HN 0.628 nan 8.370 nan 0.000 0.467 24 S N 5.200 120.882 115.700 -0.031 0.000 2.406 24 S HA -0.379 4.091 4.470 0.000 0.000 0.242 24 S C 1.794 176.387 174.600 -0.011 0.000 1.079 24 S CA 1.218 59.407 58.200 -0.019 0.000 1.133 24 S CB -0.342 62.847 63.200 -0.018 0.000 1.005 24 S HN 0.581 nan 8.310 nan 0.000 0.443 25 R N 2.358 122.852 120.500 -0.010 0.000 2.143 25 R HA -0.006 4.334 4.340 0.000 0.000 0.239 25 R C 0.523 176.819 176.300 -0.007 0.000 1.126 25 R CA 1.591 57.687 56.100 -0.007 0.000 0.927 25 R CB -1.394 28.902 30.300 -0.006 0.000 0.860 25 R HN 0.641 nan 8.270 nan 0.000 0.433 26 N N 0.612 119.307 118.700 -0.007 0.000 2.294 26 N HA 0.088 4.828 4.740 0.000 0.000 0.263 26 N C -0.380 175.126 175.510 -0.007 0.000 1.281 26 N CA 0.233 53.277 53.050 -0.009 0.000 0.846 26 N CB 0.600 39.082 38.487 -0.008 0.000 1.061 26 N HN 0.411 nan 8.380 nan 0.000 0.478 27 A N 2.678 125.491 122.820 -0.011 0.000 2.482 27 A HA -0.005 4.315 4.320 0.000 0.000 0.249 27 A C 1.350 178.932 177.584 -0.003 0.000 1.114 27 A CA -0.011 52.021 52.037 -0.009 0.000 0.797 27 A CB 0.275 19.265 19.000 -0.016 0.000 1.067 27 A HN 0.868 nan 8.150 nan 0.000 0.514 28 R N 0.837 121.338 120.500 0.000 0.000 2.410 28 R HA -0.228 4.112 4.340 0.000 0.000 0.207 28 R C 0.543 176.851 176.300 0.013 0.000 1.020 28 R CA 2.381 58.488 56.100 0.013 0.000 0.796 28 R CB -1.723 28.576 30.300 -0.001 0.000 0.771 28 R HN 0.741 nan 8.270 nan 0.000 0.435 29 N N 1.281 119.962 118.700 -0.031 0.000 2.530 29 N HA 0.173 4.913 4.740 0.000 0.000 0.216 29 N C 0.367 175.846 175.510 -0.051 0.000 1.315 29 N CA 0.764 53.798 53.050 -0.026 0.000 0.858 29 N CB 0.090 38.506 38.487 -0.119 0.000 1.138 29 N HN 0.584 nan 8.380 nan 0.000 0.473 30 G N 0.136 108.905 108.800 -0.052 0.000 2.582 30 G HA2 0.069 4.029 3.960 0.000 0.000 0.232 30 G HA3 0.069 4.029 3.960 0.000 0.000 0.232 30 G C -0.288 174.511 174.900 -0.168 0.000 1.458 30 G CA -0.788 44.259 45.100 -0.088 0.000 1.062 30 G HN 0.295 nan 8.290 nan 0.000 0.566 31 R N 0.485 120.914 120.500 -0.119 0.000 2.402 31 R HA 0.144 4.484 4.340 0.000 0.000 0.331 31 R C -0.417 175.889 176.300 0.009 0.000 1.040 31 R CA -0.290 55.741 56.100 -0.116 0.000 0.980 31 R CB -0.534 29.740 30.300 -0.043 0.000 0.967 31 R HN 0.292 nan 8.270 nan 0.000 0.440 32 F N 3.336 123.284 119.950 -0.003 0.000 2.403 32 F HA 0.408 4.935 4.527 0.000 0.000 0.326 32 F C 0.850 176.624 175.800 -0.043 0.000 1.099 32 F CA -1.880 56.103 58.000 -0.028 0.000 1.036 32 F CB 0.021 39.018 39.000 -0.006 0.000 1.336 32 F HN 0.254 nan 8.300 nan 0.000 0.497 33 I N -0.587 120.064 120.570 0.134 0.000 2.685 33 I HA 0.113 4.283 4.170 0.000 0.000 0.251 33 I C -0.214 175.820 176.117 -0.138 0.000 1.102 33 I CA 0.736 62.020 61.300 -0.028 0.000 1.442 33 I CB 0.232 38.067 38.000 -0.276 0.000 1.194 33 I HN 0.800 nan 8.210 nan 0.000 0.448 34 E N 0.825 120.797 120.200 -0.381 0.000 2.400 34 E HA 0.215 4.565 4.350 0.000 0.000 0.285 34 E C -0.660 175.655 176.600 -0.474 0.000 1.005 34 E CA -0.841 55.302 56.400 -0.428 0.000 0.816 34 E CB 1.175 30.843 29.700 -0.054 0.000 1.220 34 E HN -0.066 nan 8.360 nan 0.000 0.426 35 R N 2.762 122.965 120.500 -0.494 0.000 2.316 35 R HA 0.210 4.550 4.340 0.000 0.000 0.314 35 R C -0.441 175.823 176.300 -0.060 0.000 1.069 35 R CA 0.068 56.020 56.100 -0.247 0.000 0.959 35 R CB 1.474 31.682 30.300 -0.154 0.000 0.987 35 R HN 0.569 nan 8.270 nan 0.000 0.446 36 V N 3.729 123.644 119.914 0.002 0.000 3.605 36 V HA 0.353 4.473 4.120 0.000 0.000 0.284 36 V C 0.358 176.498 176.094 0.077 0.000 1.386 36 V CA 1.048 63.381 62.300 0.056 0.000 1.053 36 V CB 0.426 32.292 31.823 0.072 0.000 0.857 36 V HN 1.007 nan 8.190 nan 0.000 0.436 37 G N 0.049 108.916 108.800 0.112 0.000 2.315 37 G HA2 0.373 4.333 3.960 0.000 0.000 0.294 37 G HA3 0.373 4.333 3.960 0.000 0.000 0.294 37 G C -1.480 173.580 174.900 0.267 0.000 1.300 37 G CA -0.106 45.079 45.100 0.141 0.000 0.843 37 G HN 0.577 nan 8.290 nan 0.000 0.527 38 F N -1.868 118.184 119.950 0.170 0.000 2.650 38 F HA 0.933 5.460 4.527 0.000 0.000 0.320 38 F C -1.627 174.296 175.800 0.204 0.000 1.091 38 F CA -2.205 55.935 58.000 0.234 0.000 0.962 38 F CB 2.216 41.423 39.000 0.345 0.000 1.363 38 F HN 0.742 nan 8.300 nan 0.000 0.482 39 F N 2.464 122.505 119.950 0.152 0.000 2.915 39 F HA 0.355 4.882 4.527 0.000 0.000 0.350 39 F C -1.612 174.088 175.800 -0.167 0.000 1.248 39 F CA -0.659 57.296 58.000 -0.074 0.000 1.084 39 F CB 1.204 40.168 39.000 -0.060 0.000 1.391 39 F HN 0.804 nan 8.300 nan 0.000 0.548 40 N N 8.066 126.247 118.700 -0.864 0.000 2.500 40 N HA 0.328 5.068 4.740 0.000 0.000 0.236 40 N C -2.462 172.519 175.510 -0.883 0.000 1.022 40 N CA -1.930 50.536 53.050 -0.974 0.000 0.935 40 N CB 1.169 39.167 38.487 -0.814 0.000 1.147 40 N HN 0.261 nan 8.380 nan 0.000 0.512 41 P HA 0.062 nan 4.420 nan 0.000 0.249 41 P C -0.131 177.057 177.300 -0.187 0.000 1.737 41 P CA 0.037 62.863 63.100 -0.457 0.000 1.128 41 P CB 0.236 31.921 31.700 -0.024 0.000 1.942 42 I N 0.717 121.170 120.570 -0.195 0.000 4.738 42 I HA 0.110 4.280 4.170 0.000 0.000 0.315 42 I C 1.160 177.243 176.117 -0.057 0.000 1.214 42 I CA 0.215 61.465 61.300 -0.083 0.000 1.337 42 I CB -1.014 36.953 38.000 -0.055 0.000 1.433 42 I HN 0.219 nan 8.210 nan 0.000 0.472 43 A N 1.641 124.415 122.820 -0.077 0.000 2.791 43 A HA -0.247 4.073 4.320 0.000 0.000 0.292 43 A C 1.594 179.169 177.584 -0.015 0.000 1.487 43 A CA 0.976 52.990 52.037 -0.038 0.000 0.760 43 A CB -2.334 16.654 19.000 -0.019 0.000 1.031 43 A HN 0.451 nan 8.150 nan 0.000 0.503 44 S N -0.175 115.519 115.700 -0.011 0.000 2.571 44 S HA -0.118 4.352 4.470 0.000 0.000 0.245 44 S C 1.194 175.799 174.600 0.009 0.000 0.976 44 S CA 1.871 60.073 58.200 0.004 0.000 0.954 44 S CB -0.580 62.628 63.200 0.014 0.000 0.756 44 S HN 1.507 nan 8.310 nan 0.000 0.535 45 E N -0.300 119.904 120.200 0.007 0.000 3.680 45 E HA -0.345 4.005 4.350 0.000 0.000 0.309 45 E C 0.472 177.081 176.600 0.015 0.000 0.793 45 E CA 1.558 57.964 56.400 0.010 0.000 1.083 45 E CB -1.562 28.144 29.700 0.009 0.000 1.548 45 E HN 0.923 nan 8.360 nan 0.000 0.456 46 K N 0.327 120.739 120.400 0.019 0.000 3.065 46 K HA 0.107 4.427 4.320 0.000 0.000 0.355 46 K C 1.004 177.621 176.600 0.030 0.000 1.026 46 K CA -0.128 56.174 56.287 0.024 0.000 1.177 46 K CB -0.078 32.440 32.500 0.030 0.000 1.076 46 K HN -0.115 nan 8.250 nan 0.000 0.456 47 E N 1.287 121.510 120.200 0.039 0.000 4.556 47 E HA -0.073 4.277 4.350 0.000 0.000 0.530 47 E C 0.125 176.760 176.600 0.057 0.000 1.427 47 E CA 0.092 56.520 56.400 0.047 0.000 3.438 47 E CB -0.261 29.471 29.700 0.054 0.000 1.625 47 E HN 0.573 nan 8.360 nan 0.000 0.559 48 E N -0.558 119.689 120.200 0.077 0.000 2.438 48 E HA 0.045 4.395 4.350 0.000 0.000 0.261 48 E C 0.315 176.979 176.600 0.107 0.000 1.103 48 E CA 0.458 56.910 56.400 0.087 0.000 0.959 48 E CB 0.312 30.086 29.700 0.122 0.000 0.958 48 E HN 0.513 nan 8.360 nan 0.000 0.447 49 G N 1.980 110.815 108.800 0.058 0.000 3.443 49 G HA2 0.163 4.123 3.960 0.000 0.000 0.252 49 G HA3 0.163 4.123 3.960 0.000 0.000 0.252 49 G C -0.722 174.135 174.900 -0.072 0.000 1.015 49 G CA 0.177 45.293 45.100 0.026 0.000 0.891 49 G HN 0.504 nan 8.290 nan 0.000 0.510 50 T N -0.574 113.880 114.554 -0.167 0.000 2.977 50 T HA 0.583 4.933 4.350 0.000 0.000 0.345 50 T C -1.429 172.971 174.700 -0.499 0.000 1.562 50 T CA -0.759 61.090 62.100 -0.417 0.000 1.090 50 T CB 2.734 71.534 68.868 -0.113 0.000 1.383 50 T HN 0.188 nan 8.240 nan 0.000 0.484 51 R N 1.786 121.833 120.500 -0.754 0.000 2.515 51 R HA 0.588 4.928 4.340 0.000 0.000 0.291 51 R C -1.011 175.143 176.300 -0.243 0.000 1.046 51 R CA -0.668 55.186 56.100 -0.410 0.000 0.914 51 R CB 1.001 31.093 30.300 -0.346 0.000 1.191 51 R HN 0.499 nan 8.270 nan 0.000 0.435 52 L N 2.012 123.171 121.223 -0.108 0.000 2.781 52 L HA 0.188 4.528 4.340 0.000 0.000 0.245 52 L C 0.088 176.957 176.870 -0.002 0.000 1.118 52 L CA 0.562 55.373 54.840 -0.048 0.000 0.918 52 L CB 0.258 42.289 42.059 -0.045 0.000 1.246 52 L HN 0.827 nan 8.230 nan 0.000 0.526 53 D N 0.740 121.142 120.400 0.005 0.000 2.802 53 D HA -0.250 4.390 4.640 0.000 0.000 0.229 53 D C 1.245 177.566 176.300 0.034 0.000 1.203 53 D CA 0.291 54.308 54.000 0.028 0.000 0.712 53 D CB -0.540 40.289 40.800 0.049 0.000 0.973 53 D HN 0.279 nan 8.370 nan 0.000 0.407 54 L N 0.445 121.680 121.223 0.020 0.000 2.211 54 L HA -0.274 4.066 4.340 0.000 0.000 0.216 54 L C 2.238 179.132 176.870 0.040 0.000 1.092 54 L CA 2.073 56.927 54.840 0.024 0.000 0.767 54 L CB -0.418 41.647 42.059 0.011 0.000 0.894 54 L HN 0.387 nan 8.230 nan 0.000 0.437 55 D N -0.063 120.359 120.400 0.037 0.000 2.119 55 D HA -0.221 4.419 4.640 0.000 0.000 0.199 55 D C 2.229 178.576 176.300 0.078 0.000 0.987 55 D CA 1.509 55.531 54.000 0.037 0.000 0.858 55 D CB 0.053 40.863 40.800 0.016 0.000 1.008 55 D HN -0.040 nan 8.370 nan 0.000 0.450 56 R N 0.444 121.002 120.500 0.098 0.000 2.094 56 R HA -0.113 4.227 4.340 0.000 0.000 0.239 56 R C 2.406 178.855 176.300 0.249 0.000 1.137 56 R CA 0.824 57.032 56.100 0.180 0.000 0.943 56 R CB -1.633 28.779 30.300 0.186 0.000 0.850 56 R HN 0.467 nan 8.270 nan 0.000 0.433 57 I N 1.125 121.808 120.570 0.189 0.000 2.145 57 I HA -0.279 3.891 4.170 0.000 0.000 0.244 57 I C 1.834 178.043 176.117 0.154 0.000 1.075 57 I CA 2.157 63.559 61.300 0.170 0.000 1.332 57 I CB -0.700 37.352 38.000 0.086 0.000 1.033 57 I HN 0.125 nan 8.210 nan 0.000 0.410 58 A N -0.402 122.488 122.820 0.117 0.000 1.968 58 A HA -0.262 4.058 4.320 0.000 0.000 0.217 58 A C 2.149 179.801 177.584 0.112 0.000 1.169 58 A CA 1.606 53.697 52.037 0.091 0.000 0.638 58 A CB -0.967 18.070 19.000 0.062 0.000 0.812 58 A HN 0.736 nan 8.150 nan 0.000 0.446 59 H N -1.624 117.456 119.070 0.016 0.000 2.293 59 H HA -0.207 4.349 4.556 0.000 0.000 0.300 59 H C 1.796 177.085 175.328 -0.066 0.000 1.082 59 H CA 2.169 58.175 56.048 -0.070 0.000 1.308 59 H CB -0.693 28.969 29.762 -0.166 0.000 1.375 59 H HN 0.594 nan 8.280 nan 0.000 0.495 60 W N 0.402 121.490 121.300 -0.354 0.000 2.321 60 W HA -0.217 4.443 4.660 0.000 0.000 0.306 60 W C 2.776 179.175 176.519 -0.200 0.000 1.217 60 W CA 2.010 59.132 57.345 -0.372 0.000 1.257 60 W CB -0.565 28.779 29.460 -0.193 0.000 1.145 60 W HN 0.090 nan 8.180 nan 0.000 0.509 61 V N 0.355 120.345 119.914 0.127 0.000 2.282 61 V HA -0.287 3.833 4.120 0.000 0.000 0.249 61 V C 2.354 178.470 176.094 0.036 0.000 1.057 61 V CA 2.031 64.376 62.300 0.075 0.000 1.032 61 V CB -1.916 29.941 31.823 0.056 0.000 0.645 61 V HN 0.394 nan 8.190 nan 0.000 0.447 62 G N -0.936 107.873 108.800 0.014 0.000 2.501 62 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 62 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 62 G C 1.445 176.341 174.900 -0.007 0.000 1.114 62 G CA 0.718 45.824 45.100 0.010 0.000 0.757 62 G HN 0.624 nan 8.290 nan 0.000 0.559 63 Q N -1.040 118.739 119.800 -0.036 0.000 2.384 63 Q HA 0.270 4.610 4.340 0.000 0.000 0.207 63 Q C 1.541 177.564 176.000 0.039 0.000 0.904 63 Q CA 0.561 56.350 55.803 -0.024 0.000 0.933 63 Q CB 0.896 29.568 28.738 -0.111 0.000 1.077 63 Q HN 0.503 nan 8.270 nan 0.000 0.522 64 G N 0.614 109.448 108.800 0.056 0.000 2.276 64 G HA2 -0.064 3.896 3.960 0.000 0.000 0.177 64 G HA3 -0.064 3.896 3.960 0.000 0.000 0.177 64 G C 0.102 175.041 174.900 0.066 0.000 1.017 64 G CA -0.240 44.894 45.100 0.057 0.000 0.750 64 G HN 0.396 nan 8.290 nan 0.000 0.506 65 A N 0.172 123.050 122.820 0.095 0.000 2.425 65 A HA 0.649 4.970 4.320 0.000 0.000 0.242 65 A C 0.686 178.286 177.584 0.026 0.000 1.077 65 A CA 1.173 53.251 52.037 0.068 0.000 0.781 65 A CB 0.382 19.456 19.000 0.123 0.000 1.020 65 A HN 0.745 nan 8.150 nan 0.000 0.494 66 T N 2.894 117.446 114.554 -0.004 0.000 3.331 66 T HA 0.286 4.636 4.350 0.000 0.000 0.381 66 T C 0.178 174.865 174.700 -0.021 0.000 1.656 66 T CA -0.074 62.020 62.100 -0.010 0.000 1.453 66 T CB -0.526 68.334 68.868 -0.013 0.000 1.066 66 T HN 0.608 nan 8.240 nan 0.000 0.655 67 I N 3.436 123.997 120.570 -0.016 0.000 2.828 67 I HA 0.076 4.246 4.170 0.000 0.000 0.292 67 I C 1.046 177.141 176.117 -0.036 0.000 1.206 67 I CA 0.250 61.534 61.300 -0.027 0.000 1.420 67 I CB 0.455 38.443 38.000 -0.020 0.000 1.368 67 I HN 0.567 nan 8.210 nan 0.000 0.556 68 S N 5.357 121.031 115.700 -0.045 0.000 2.611 68 S HA -0.017 4.453 4.470 0.000 0.000 0.252 68 S C 0.935 175.497 174.600 -0.064 0.000 1.369 68 S CA 0.417 58.587 58.200 -0.051 0.000 0.975 68 S CB 0.503 63.671 63.200 -0.054 0.000 0.937 68 S HN 0.774 nan 8.310 nan 0.000 0.584 69 D N 1.127 121.486 120.400 -0.068 0.000 2.083 69 D HA -0.121 4.519 4.640 0.000 0.000 0.199 69 D C 2.087 178.320 176.300 -0.112 0.000 0.980 69 D CA 1.434 55.388 54.000 -0.077 0.000 0.851 69 D CB -0.590 40.169 40.800 -0.068 0.000 0.997 69 D HN 0.597 nan 8.370 nan 0.000 0.449 70 R N 1.536 121.951 120.500 -0.142 0.000 2.143 70 R HA -0.182 4.158 4.340 0.000 0.000 0.239 70 R C 2.297 178.446 176.300 -0.251 0.000 1.126 70 R CA 1.876 57.845 56.100 -0.217 0.000 0.927 70 R CB -1.211 28.927 30.300 -0.270 0.000 0.860 70 R HN 0.133 nan 8.270 nan 0.000 0.433 71 V N 0.542 120.326 119.914 -0.218 0.000 2.439 71 V HA -0.237 3.883 4.120 0.000 0.000 0.253 71 V C 2.064 178.068 176.094 -0.149 0.000 1.074 71 V CA 2.432 64.616 62.300 -0.193 0.000 1.076 71 V CB -0.826 30.928 31.823 -0.115 0.000 0.664 71 V HN 0.583 nan 8.190 nan 0.000 0.461 72 A N -0.586 122.162 122.820 -0.120 0.000 1.968 72 A HA 0.139 4.459 4.320 0.000 0.000 0.217 72 A C 2.430 179.955 177.584 -0.098 0.000 1.169 72 A CA 1.673 53.657 52.037 -0.088 0.000 0.638 72 A CB -0.803 18.157 19.000 -0.067 0.000 0.812 72 A HN 0.849 nan 8.150 nan 0.000 0.446 73 A N 0.389 123.131 122.820 -0.129 0.000 1.877 73 A HA -0.093 4.227 4.320 0.000 0.000 0.216 73 A C 2.114 179.620 177.584 -0.128 0.000 1.186 73 A CA 1.523 53.484 52.037 -0.126 0.000 0.620 73 A CB -0.727 18.181 19.000 -0.153 0.000 0.822 73 A HN 0.496 nan 8.150 nan 0.000 0.443 74 L N -0.545 120.569 121.223 -0.181 0.000 2.021 74 L HA -0.268 4.072 4.340 0.000 0.000 0.215 74 L C 2.514 179.333 176.870 -0.086 0.000 1.074 74 L CA 1.708 56.456 54.840 -0.154 0.000 0.760 74 L CB -0.832 41.108 42.059 -0.199 0.000 0.889 74 L HN 0.371 nan 8.230 nan 0.000 0.433 75 I N -0.183 120.341 120.570 -0.077 0.000 2.145 75 I HA -0.318 3.852 4.170 0.000 0.000 0.244 75 I C 2.600 178.694 176.117 -0.039 0.000 1.075 75 I CA 1.350 62.621 61.300 -0.048 0.000 1.332 75 I CB -0.308 37.668 38.000 -0.039 0.000 1.033 75 I HN 0.282 nan 8.210 nan 0.000 0.410 76 K N 0.646 121.020 120.400 -0.043 0.000 2.155 76 K HA -0.091 4.229 4.320 0.000 0.000 0.203 76 K C 1.822 178.405 176.600 -0.029 0.000 1.052 76 K CA 1.069 57.336 56.287 -0.033 0.000 0.948 76 K CB -0.453 32.026 32.500 -0.035 0.000 0.728 76 K HN 0.435 nan 8.250 nan 0.000 0.448 77 E N 0.744 120.922 120.200 -0.036 0.000 2.118 77 E HA -0.125 4.225 4.350 0.000 0.000 0.195 77 E C 0.503 177.094 176.600 -0.015 0.000 0.992 77 E CA 0.606 56.992 56.400 -0.023 0.000 0.804 77 E CB 0.068 29.754 29.700 -0.023 0.000 0.741 77 E HN -0.060 nan 8.360 nan 0.000 0.458 78 V N 3.981 123.883 119.914 -0.019 0.000 2.339 78 V HA 0.022 4.142 4.120 0.000 0.000 0.261 78 V C -0.407 175.679 176.094 -0.013 0.000 1.058 78 V CA -0.810 61.481 62.300 -0.015 0.000 0.897 78 V CB -0.001 31.810 31.823 -0.020 0.000 1.052 78 V HN 0.239 nan 8.190 nan 0.000 0.480 79 N N 6.118 124.813 118.700 -0.009 0.000 2.292 79 N HA -0.099 4.641 4.740 0.000 0.000 0.284 79 N C 0.008 175.514 175.510 -0.007 0.000 1.387 79 N CA 0.468 53.513 53.050 -0.008 0.000 0.961 79 N CB 0.119 38.603 38.487 -0.005 0.000 1.356 79 N HN 0.683 nan 8.380 nan 0.000 0.491 80 K N 0.000 120.395 120.400 -0.008 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 80 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543