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 3h1h_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEND 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.946 176.117 -0.285 0.000 1.063 2 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 2 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 3 H N 3.822 122.874 119.070 -0.031 0.000 3.771 3 H HA 0.339 4.895 4.556 0.000 0.000 0.260 3 H C -0.337 174.964 175.328 -0.045 0.000 1.158 3 H CA 0.179 56.178 56.048 -0.082 0.000 1.170 3 H CB 0.937 30.589 29.762 -0.184 0.000 1.539 3 H HN 0.351 nan 8.280 nan 0.000 0.634 4 F N 1.284 121.289 119.950 0.092 0.000 2.377 4 F HA 0.387 4.914 4.527 -0.000 0.000 0.360 4 F C 1.117 176.932 175.800 0.024 0.000 1.147 4 F CA 0.309 58.340 58.000 0.051 0.000 1.170 4 F CB 1.077 40.099 39.000 0.037 0.000 1.339 4 F HN 0.309 nan 8.300 nan 0.000 0.552 5 G N 2.393 111.346 108.800 0.255 0.000 3.033 5 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.208 5 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.208 5 G C 0.329 175.280 174.900 0.085 0.000 1.006 5 G CA -0.524 44.650 45.100 0.123 0.000 0.808 5 G HN 0.494 nan 8.290 nan 0.000 0.499 6 N N 0.706 119.460 118.700 0.091 0.000 2.235 6 N HA 0.320 5.060 4.740 -0.000 0.000 0.231 6 N C 1.713 177.267 175.510 0.072 0.000 1.177 6 N CA -0.100 52.985 53.050 0.058 0.000 0.874 6 N CB 0.855 39.359 38.487 0.029 0.000 1.097 6 N HN 0.350 nan 8.380 nan 0.000 0.518 7 L N 0.305 121.586 121.223 0.097 0.000 2.022 7 L HA 0.197 4.537 4.340 -0.000 0.000 0.204 7 L C 0.888 177.790 176.870 0.054 0.000 1.076 7 L CA 0.862 55.753 54.840 0.084 0.000 0.749 7 L CB -0.051 42.077 42.059 0.115 0.000 0.903 7 L HN 0.087 nan 8.230 nan 0.000 0.439 8 A N -0.781 122.068 122.820 0.049 0.000 2.594 8 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 8 A C -1.080 176.511 177.584 0.012 0.000 1.071 8 A CA -0.602 51.451 52.037 0.026 0.000 0.685 8 A CB 1.219 20.233 19.000 0.024 0.000 1.285 8 A HN 0.115 nan 8.150 nan 0.000 0.405 9 R N 1.167 121.667 120.500 -0.000 0.000 2.248 9 R HA 0.530 4.870 4.340 -0.000 0.000 0.337 9 R C -1.460 174.823 176.300 -0.030 0.000 1.106 9 R CA 0.229 56.319 56.100 -0.016 0.000 0.959 9 R CB 0.031 30.321 30.300 -0.017 0.000 1.075 9 R HN 0.462 nan 8.270 nan 0.000 0.480 10 V N 5.928 125.817 119.914 -0.041 0.000 2.495 10 V HA 0.578 4.698 4.120 -0.000 0.000 0.298 10 V C -0.041 175.986 176.094 -0.112 0.000 1.031 10 V CA -0.741 61.525 62.300 -0.057 0.000 0.871 10 V CB 1.830 33.632 31.823 -0.034 0.000 0.988 10 V HN 0.745 nan 8.190 nan 0.000 0.432 11 R N 2.382 122.783 120.500 -0.164 0.000 2.621 11 R HA 0.557 4.897 4.340 -0.000 0.000 0.284 11 R C -0.427 175.686 176.300 -0.313 0.000 0.998 11 R CA -0.947 54.933 56.100 -0.367 0.000 0.895 11 R CB 1.468 31.400 30.300 -0.613 0.000 1.195 11 R HN 1.010 nan 8.270 nan 0.000 0.450 12 H N 0.612 119.677 119.070 -0.008 0.000 2.886 12 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 12 H C -0.646 174.676 175.328 -0.009 0.000 1.246 12 H CA 0.327 56.371 56.048 -0.008 0.000 1.142 12 H CB -1.293 28.469 29.762 -0.000 0.000 1.358 12 H HN 0.425 nan 8.280 nan 0.000 0.406 13 I N 1.728 122.333 120.570 0.059 0.000 2.389 13 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 13 I C 0.321 176.425 176.117 -0.022 0.000 0.999 13 I CA -0.618 60.699 61.300 0.029 0.000 1.129 13 I CB 1.426 39.433 38.000 0.012 0.000 1.288 13 I HN 0.107 nan 8.210 nan 0.000 0.444 14 I N 5.446 125.991 120.570 -0.042 0.000 2.437 14 I HA 0.445 4.615 4.170 -0.000 0.000 0.298 14 I C 0.250 176.215 176.117 -0.254 0.000 0.984 14 I CA -0.360 60.832 61.300 -0.180 0.000 1.214 14 I CB 2.099 39.973 38.000 -0.211 0.000 1.365 14 I HN 0.559 nan 8.210 nan 0.000 0.469 15 T N 1.534 115.852 114.554 -0.393 0.000 2.906 15 T HA 0.677 5.027 4.350 -0.000 0.000 0.295 15 T C -1.138 173.270 174.700 -0.488 0.000 1.061 15 T CA -0.757 61.178 62.100 -0.276 0.000 1.000 15 T CB 1.636 70.449 68.868 -0.092 0.000 1.103 15 T HN 0.309 nan 8.240 nan 0.000 0.486 16 Y N -0.129 120.174 120.300 0.005 0.000 2.477 16 Y HA 0.741 5.291 4.550 0.000 0.000 0.347 16 Y C 0.123 176.025 175.900 0.003 0.000 0.981 16 Y CA -0.886 57.216 58.100 0.004 0.000 1.033 16 Y CB 2.683 41.147 38.460 0.006 0.000 1.245 16 Y HN 0.952 nan 8.280 nan 0.000 0.455 17 S N 2.623 118.408 115.700 0.142 0.000 2.570 17 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 17 S C -1.416 173.225 174.600 0.068 0.000 1.149 17 S CA -1.010 57.239 58.200 0.083 0.000 0.837 17 S CB 1.654 64.880 63.200 0.043 0.000 1.124 17 S HN 0.495 nan 8.310 nan 0.000 0.465 18 L N 1.204 122.455 121.223 0.048 0.000 2.333 18 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 18 L C 0.635 177.525 176.870 0.033 0.000 1.010 18 L CA -0.952 53.915 54.840 0.044 0.000 0.818 18 L CB 1.775 43.858 42.059 0.040 0.000 1.306 18 L HN 0.753 nan 8.230 nan 0.000 0.430 19 S N 1.239 116.971 115.700 0.054 0.000 2.559 19 S HA 0.077 4.547 4.470 -0.000 0.000 0.282 19 S C -1.678 172.927 174.600 0.008 0.000 1.336 19 S CA -0.546 57.696 58.200 0.070 0.000 1.037 19 S CB 0.694 63.988 63.200 0.156 0.000 0.853 19 S HN 0.451 nan 8.310 nan 0.000 0.523 20 P HA 0.045 nan 4.420 nan 0.000 0.226 20 P C 0.391 177.473 177.300 -0.362 0.000 1.153 20 P CA 0.968 63.898 63.100 -0.284 0.000 0.777 20 P CB 0.002 31.428 31.700 -0.457 0.000 0.794 21 F N -0.387 119.569 119.950 0.009 0.000 2.743 21 F HA 0.056 4.583 4.527 -0.000 0.000 0.297 21 F C 1.837 177.642 175.800 0.009 0.000 1.131 21 F CA 0.701 58.706 58.000 0.009 0.000 1.426 21 F CB -0.346 38.658 39.000 0.008 0.000 1.116 21 F HN -0.089 nan 8.300 nan 0.000 0.583 22 E N 0.597 120.876 120.200 0.132 0.000 2.481 22 E HA 0.068 4.418 4.350 -0.000 0.000 0.198 22 E C 0.274 176.901 176.600 0.046 0.000 1.027 22 E CA 0.153 56.605 56.400 0.088 0.000 0.900 22 E CB 0.058 29.803 29.700 0.075 0.000 0.993 22 E HN 0.551 nan 8.360 nan 0.000 0.482 23 Q N -0.194 119.617 119.800 0.019 0.000 2.587 23 Q HA 0.548 4.888 4.340 -0.000 0.000 0.293 23 Q C -0.443 175.548 176.000 -0.014 0.000 1.083 23 Q CA -1.029 54.775 55.803 0.001 0.000 0.792 23 Q CB 1.463 30.197 28.738 -0.008 0.000 1.484 23 Q HN -0.183 nan 8.270 nan 0.000 0.446 24 R N 0.012 120.505 120.500 -0.011 0.000 2.357 24 R HA 0.459 4.799 4.340 -0.000 0.000 0.296 24 R C 0.476 176.758 176.300 -0.028 0.000 1.052 24 R CA 0.305 56.397 56.100 -0.013 0.000 0.988 24 R CB 1.207 31.506 30.300 -0.001 0.000 1.025 24 R HN 0.863 nan 8.270 nan 0.000 0.469 25 A N 4.249 127.048 122.820 -0.035 0.000 1.858 25 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 25 A C 1.070 178.633 177.584 -0.035 0.000 1.190 25 A CA 1.014 53.025 52.037 -0.044 0.000 0.617 25 A CB -0.160 18.814 19.000 -0.044 0.000 0.827 25 A HN 0.655 nan 8.150 nan 0.000 0.443 26 I N 1.510 122.062 120.570 -0.029 0.000 2.460 26 I HA 0.295 4.465 4.170 -0.000 0.000 0.277 26 I C -2.537 173.564 176.117 -0.027 0.000 1.057 26 I CA -1.705 59.575 61.300 -0.033 0.000 1.179 26 I CB 1.684 39.661 38.000 -0.038 0.000 1.329 26 I HN 0.217 nan 8.210 nan 0.000 0.478 27 P HA 0.382 nan 4.420 nan 0.000 0.287 27 P C -0.822 176.470 177.300 -0.013 0.000 1.290 27 P CA -0.549 62.545 63.100 -0.010 0.000 0.889 27 P CB 1.074 32.771 31.700 -0.004 0.000 1.190 28 N N 0.769 119.473 118.700 0.007 0.000 2.686 28 N HA -0.167 4.573 4.740 -0.000 0.000 0.261 28 N C 1.174 176.670 175.510 -0.023 0.000 1.001 28 N CA 0.459 53.520 53.050 0.019 0.000 0.764 28 N CB -1.699 36.800 38.487 0.020 0.000 0.898 28 N HN 0.487 nan 8.380 nan 0.000 0.544 29 I N -1.239 119.282 120.570 -0.082 0.000 2.226 29 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 29 I C 1.707 177.583 176.117 -0.400 0.000 1.100 29 I CA 1.589 62.719 61.300 -0.283 0.000 1.374 29 I CB -0.240 37.479 38.000 -0.469 0.000 1.057 29 I HN 0.130 nan 8.210 nan 0.000 0.413 30 F N 0.555 120.507 119.950 0.003 0.000 2.374 30 F HA -0.059 4.468 4.527 -0.000 0.000 0.291 30 F C 2.817 178.619 175.800 0.002 0.000 1.084 30 F CA 0.877 58.877 58.000 -0.000 0.000 1.413 30 F CB -0.503 38.492 39.000 -0.008 0.000 1.099 30 F HN -0.019 nan 8.300 nan 0.000 0.534 31 S N -1.044 114.759 115.700 0.172 0.000 2.428 31 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 31 S C 1.292 175.929 174.600 0.061 0.000 1.014 31 S CA 1.637 59.898 58.200 0.101 0.000 0.957 31 S CB -0.160 63.087 63.200 0.079 0.000 0.784 31 S HN 0.406 nan 8.310 nan 0.000 0.499 32 D N 0.572 120.995 120.400 0.038 0.000 2.871 32 D HA 0.435 5.075 4.640 -0.000 0.000 0.291 32 D C 1.913 178.218 176.300 0.009 0.000 1.150 32 D CA 0.709 54.723 54.000 0.024 0.000 0.999 32 D CB -0.449 40.360 40.800 0.016 0.000 1.452 32 D HN 0.225 nan 8.370 nan 0.000 0.465 33 A N 1.761 124.565 122.820 -0.027 0.000 1.862 33 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 33 A C 2.315 179.882 177.584 -0.028 0.000 1.228 33 A CA 1.971 53.979 52.037 -0.048 0.000 0.665 33 A CB -1.367 17.565 19.000 -0.112 0.000 0.845 33 A HN 0.331 nan 8.150 nan 0.000 0.459 34 L N -0.255 120.927 121.223 -0.067 0.000 2.021 34 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 34 L C -0.204 176.716 176.870 0.083 0.000 1.074 34 L CA 2.198 57.031 54.840 -0.011 0.000 0.760 34 L CB -1.950 40.080 42.059 -0.048 0.000 0.889 34 L HN 0.283 nan 8.230 nan 0.000 0.433 35 P HA -0.173 nan 4.420 nan 0.000 0.217 35 P C 1.193 178.597 177.300 0.173 0.000 1.151 35 P CA 1.463 64.641 63.100 0.130 0.000 0.849 35 P CB -0.069 31.685 31.700 0.091 0.000 0.787 36 N N -1.089 117.677 118.700 0.111 0.000 2.250 36 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 36 N C 1.681 177.250 175.510 0.099 0.000 1.017 36 N CA 0.827 53.933 53.050 0.093 0.000 0.866 36 N CB -0.447 38.070 38.487 0.051 0.000 0.985 36 N HN -0.018 nan 8.380 nan 0.000 0.429 37 V N 1.238 121.212 119.914 0.100 0.000 2.282 37 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 37 V C 2.130 178.317 176.094 0.154 0.000 1.057 37 V CA 1.524 63.883 62.300 0.098 0.000 1.032 37 V CB -0.579 31.291 31.823 0.080 0.000 0.645 37 V HN 0.536 nan 8.190 nan 0.000 0.447 38 W N 1.260 122.583 121.300 0.038 0.000 2.379 38 W HA -0.192 4.468 4.660 -0.000 0.000 0.307 38 W C 2.709 179.300 176.519 0.120 0.000 1.200 38 W CA 2.044 59.431 57.345 0.069 0.000 1.297 38 W CB -0.350 29.128 29.460 0.029 0.000 1.140 38 W HN 0.168 nan 8.180 nan 0.000 0.507 39 R N 0.728 121.313 120.500 0.142 0.000 2.112 39 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 39 R C 2.442 178.694 176.300 -0.080 0.000 1.137 39 R CA 2.333 58.453 56.100 0.034 0.000 0.944 39 R CB -0.547 29.805 30.300 0.087 0.000 0.857 39 R HN 0.185 nan 8.270 nan 0.000 0.435 40 R N -0.639 119.838 120.500 -0.039 0.000 2.081 40 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 40 R C 2.317 178.532 176.300 -0.142 0.000 1.131 40 R CA 1.647 57.707 56.100 -0.067 0.000 0.960 40 R CB -0.642 29.645 30.300 -0.021 0.000 0.856 40 R HN 0.291 nan 8.270 nan 0.000 0.436 41 F N 1.979 121.753 119.950 -0.293 0.000 2.126 41 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 41 F C 2.234 177.727 175.800 -0.512 0.000 1.096 41 F CA 1.613 59.380 58.000 -0.388 0.000 1.255 41 F CB -0.114 38.606 39.000 -0.466 0.000 0.997 41 F HN -0.128 nan 8.300 nan 0.000 0.479 42 S N 0.054 115.421 115.700 -0.555 0.000 2.348 42 S HA -0.227 4.243 4.470 -0.000 0.000 0.221 42 S C 2.215 176.567 174.600 -0.413 0.000 1.033 42 S CA 1.528 59.396 58.200 -0.555 0.000 1.010 42 S CB -0.935 62.015 63.200 -0.417 0.000 0.891 42 S HN 0.625 nan 8.310 nan 0.000 0.442 43 S N 1.174 116.713 115.700 -0.267 0.000 2.440 43 S HA -0.163 4.306 4.470 -0.000 0.000 0.240 43 S C 1.627 176.101 174.600 -0.209 0.000 1.014 43 S CA 0.981 59.081 58.200 -0.167 0.000 0.980 43 S CB -0.299 62.832 63.200 -0.115 0.000 0.775 43 S HN 0.386 nan 8.310 nan 0.000 0.499 44 Q N 0.217 119.806 119.800 -0.352 0.000 2.442 44 Q HA 0.257 4.597 4.340 -0.000 0.000 0.228 44 Q C 2.493 178.216 176.000 -0.463 0.000 0.902 44 Q CA 0.821 56.414 55.803 -0.349 0.000 0.933 44 Q CB -0.643 27.902 28.738 -0.322 0.000 1.071 44 Q HN 0.497 nan 8.270 nan 0.000 0.562 45 V N 1.408 120.859 119.914 -0.771 0.000 2.257 45 V HA -0.297 3.823 4.120 -0.000 0.000 0.257 45 V C 1.890 177.642 176.094 -0.570 0.000 1.077 45 V CA 2.182 63.975 62.300 -0.844 0.000 1.063 45 V CB -0.971 30.132 31.823 -1.200 0.000 0.664 45 V HN 0.186 nan 8.190 nan 0.000 0.450 46 F N 0.284 120.106 119.950 -0.213 0.000 2.771 46 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 46 F C 1.961 177.680 175.800 -0.134 0.000 1.177 46 F CA 0.779 58.695 58.000 -0.139 0.000 1.450 46 F CB -0.766 38.171 39.000 -0.105 0.000 1.114 46 F HN 0.199 nan 8.300 nan 0.000 0.587 47 K N -1.061 119.301 120.400 -0.064 0.000 2.344 47 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 47 K C 1.874 178.374 176.600 -0.166 0.000 1.132 47 K CA 0.431 56.664 56.287 -0.091 0.000 0.935 47 K CB 0.065 32.501 32.500 -0.108 0.000 1.089 47 K HN -0.006 nan 8.250 nan 0.000 0.496 48 V N 1.448 121.219 119.914 -0.238 0.000 2.284 48 V HA -0.095 4.025 4.120 -0.000 0.000 0.236 48 V C 2.191 178.084 176.094 -0.335 0.000 1.044 48 V CA 1.882 63.972 62.300 -0.350 0.000 1.019 48 V CB -0.643 30.977 31.823 -0.337 0.000 0.657 48 V HN 0.324 nan 8.190 nan 0.000 0.465 49 A N 0.884 123.575 122.820 -0.215 0.000 1.923 49 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 49 A C 0.432 178.017 177.584 0.002 0.000 1.258 49 A CA 2.942 54.938 52.037 -0.070 0.000 0.670 49 A CB -2.332 16.616 19.000 -0.086 0.000 0.834 49 A HN 0.536 nan 8.150 nan 0.000 0.470 50 P HA -0.205 nan 4.420 nan 0.000 0.206 50 P C -1.247 176.084 177.300 0.051 0.000 1.142 50 P CA 2.732 65.855 63.100 0.038 0.000 0.946 50 P CB -1.014 30.701 31.700 0.027 0.000 0.777 51 P HA -0.203 nan 4.420 nan 0.000 0.218 51 P C 1.530 178.960 177.300 0.216 0.000 1.146 51 P CA 1.740 64.871 63.100 0.051 0.000 0.820 51 P CB -0.609 31.071 31.700 -0.035 0.000 0.778 52 F N -0.938 119.030 119.950 0.030 0.000 2.206 52 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 52 F C 2.463 178.310 175.800 0.079 0.000 1.090 52 F CA -0.023 58.001 58.000 0.040 0.000 1.323 52 F CB -0.334 38.674 39.000 0.013 0.000 1.028 52 F HN -0.128 nan 8.300 nan 0.000 0.492 53 L N 0.548 121.936 121.223 0.276 0.000 2.027 53 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 53 L C 2.423 179.436 176.870 0.239 0.000 1.074 53 L CA 2.001 56.970 54.840 0.215 0.000 0.745 53 L CB -1.295 40.852 42.059 0.147 0.000 0.898 53 L HN 0.009 nan 8.230 nan 0.000 0.433 54 G N -1.285 107.627 108.800 0.187 0.000 2.527 54 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 54 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 54 G C 1.410 176.413 174.900 0.171 0.000 1.117 54 G CA 0.801 45.993 45.100 0.154 0.000 0.759 54 G HN 0.645 nan 8.290 nan 0.000 0.556 55 A N 0.033 122.981 122.820 0.213 0.000 1.871 55 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 55 A C 2.046 179.764 177.584 0.222 0.000 1.207 55 A CA 1.235 53.388 52.037 0.192 0.000 0.620 55 A CB -0.700 18.408 19.000 0.181 0.000 0.860 55 A HN 0.348 nan 8.150 nan 0.000 0.450 56 Y N 1.257 121.635 120.300 0.130 0.000 2.069 56 Y HA -0.317 4.233 4.550 -0.000 0.000 0.278 56 Y C 1.961 178.002 175.900 0.234 0.000 1.175 56 Y CA 2.183 60.385 58.100 0.172 0.000 1.134 56 Y CB -0.467 38.070 38.460 0.128 0.000 0.965 56 Y HN 0.244 nan 8.280 nan 0.000 0.498 57 L N -0.788 120.578 121.223 0.238 0.000 1.956 57 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 57 L C 2.503 179.433 176.870 0.100 0.000 1.073 57 L CA 1.611 56.529 54.840 0.130 0.000 0.762 57 L CB -1.232 40.927 42.059 0.168 0.000 0.889 57 L HN 0.356 nan 8.230 nan 0.000 0.433 58 L N -0.692 120.619 121.223 0.147 0.000 2.089 58 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 58 L C 2.496 179.489 176.870 0.206 0.000 1.079 58 L CA 1.891 56.849 54.840 0.196 0.000 0.758 58 L CB -0.825 41.332 42.059 0.163 0.000 0.891 58 L HN 0.275 nan 8.230 nan 0.000 0.433 59 Y N -0.377 119.918 120.300 -0.007 0.000 2.114 59 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 59 Y C 2.612 178.433 175.900 -0.133 0.000 1.143 59 Y CA 1.899 59.949 58.100 -0.082 0.000 1.135 59 Y CB -0.774 37.601 38.460 -0.142 0.000 0.980 59 Y HN 0.233 nan 8.280 nan 0.000 0.499 60 S N 0.154 115.596 115.700 -0.430 0.000 2.359 60 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 60 S C 1.578 176.031 174.600 -0.244 0.000 1.035 60 S CA 1.490 59.402 58.200 -0.481 0.000 1.018 60 S CB -1.034 61.937 63.200 -0.381 0.000 0.876 60 S HN 0.766 nan 8.310 nan 0.000 0.448 61 W N 2.367 123.546 121.300 -0.202 0.000 2.322 61 W HA -0.127 4.533 4.660 -0.000 0.000 0.326 61 W C 2.419 178.869 176.519 -0.116 0.000 1.224 61 W CA 1.648 58.923 57.345 -0.117 0.000 1.257 61 W CB -1.294 28.129 29.460 -0.062 0.000 1.174 61 W HN 0.260 nan 8.180 nan 0.000 0.460 62 G N -0.403 108.206 108.800 -0.319 0.000 2.545 62 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.222 62 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.222 62 G C 1.389 176.001 174.900 -0.481 0.000 1.126 62 G CA 1.964 46.714 45.100 -0.583 0.000 0.754 62 G HN 0.387 nan 8.290 nan 0.000 0.583 63 T N 0.704 115.000 114.554 -0.431 0.000 2.668 63 T HA -0.106 4.244 4.350 -0.000 0.000 0.262 63 T C 2.485 177.040 174.700 -0.243 0.000 1.045 63 T CA 1.551 63.438 62.100 -0.355 0.000 1.152 63 T CB -0.293 68.242 68.868 -0.555 0.000 0.864 63 T HN 0.397 nan 8.240 nan 0.000 0.419 64 Q N 0.442 120.072 119.800 -0.284 0.000 2.096 64 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 64 Q C 2.405 178.266 176.000 -0.230 0.000 0.982 64 Q CA 1.623 57.303 55.803 -0.206 0.000 0.850 64 Q CB -0.203 28.442 28.738 -0.156 0.000 0.901 64 Q HN 0.505 nan 8.270 nan 0.000 0.422 65 E N 0.668 120.620 120.200 -0.412 0.000 2.077 65 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 65 E C 1.545 178.012 176.600 -0.222 0.000 0.989 65 E CA 0.947 57.099 56.400 -0.413 0.000 0.800 65 E CB -0.308 28.865 29.700 -0.879 0.000 0.746 65 E HN 0.302 nan 8.360 nan 0.000 0.452 66 F N 1.661 121.399 119.950 -0.354 0.000 2.069 66 F HA -0.157 4.370 4.527 0.000 0.000 0.298 66 F C 2.013 177.715 175.800 -0.164 0.000 1.113 66 F CA 1.851 59.711 58.000 -0.234 0.000 1.214 66 F CB -0.287 38.584 39.000 -0.214 0.000 0.978 66 F HN 0.039 nan 8.300 nan 0.000 0.474 67 E N 0.182 120.280 120.200 -0.171 0.000 2.110 67 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 67 E C 2.411 178.885 176.600 -0.209 0.000 0.988 67 E CA 1.051 57.315 56.400 -0.226 0.000 0.804 67 E CB -0.574 29.057 29.700 -0.115 0.000 0.745 67 E HN 0.454 nan 8.360 nan 0.000 0.458 68 R N 0.730 121.131 120.500 -0.165 0.000 2.081 68 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 68 R C 2.359 178.576 176.300 -0.137 0.000 1.131 68 R CA 0.851 56.876 56.100 -0.125 0.000 0.960 68 R CB -0.209 30.032 30.300 -0.098 0.000 0.856 68 R HN 0.145 nan 8.270 nan 0.000 0.436 69 L N 0.512 121.633 121.223 -0.171 0.000 2.633 69 L HA -0.082 4.258 4.340 -0.000 0.000 0.235 69 L C 1.864 178.616 176.870 -0.197 0.000 1.163 69 L CA 0.928 55.674 54.840 -0.157 0.000 0.859 69 L CB -0.131 41.847 42.059 -0.135 0.000 0.973 69 L HN 0.178 nan 8.230 nan 0.000 0.451 70 K N -0.611 119.639 120.400 -0.250 0.000 2.323 70 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 70 K C 0.585 177.104 176.600 -0.135 0.000 1.043 70 K CA -0.160 55.986 56.287 -0.234 0.000 0.997 70 K CB 0.417 32.728 32.500 -0.315 0.000 0.807 70 K HN 0.137 nan 8.250 nan 0.000 0.497 71 R N 2.580 123.012 120.500 -0.112 0.000 2.641 71 R HA 0.045 4.385 4.340 -0.000 0.000 0.269 71 R C 0.155 176.430 176.300 -0.041 0.000 1.074 71 R CA 0.078 56.138 56.100 -0.065 0.000 1.133 71 R CB 0.219 30.484 30.300 -0.058 0.000 1.029 71 R HN 0.191 nan 8.270 nan 0.000 0.488 72 K N 0.525 120.922 120.400 -0.005 0.000 2.143 72 K HA 0.196 4.516 4.320 -0.000 0.000 0.272 72 K C -0.294 176.310 176.600 0.007 0.000 1.001 72 K CA -0.611 55.692 56.287 0.026 0.000 0.915 72 K CB 0.808 33.380 32.500 0.119 0.000 1.047 72 K HN 0.286 nan 8.250 nan 0.000 0.458 73 N N 3.559 122.237 118.700 -0.037 0.000 2.462 73 N HA 0.155 4.895 4.740 -0.000 0.000 0.242 73 N C -1.746 173.712 175.510 -0.087 0.000 1.010 73 N CA -2.380 50.634 53.050 -0.061 0.000 0.939 73 N CB 1.137 39.572 38.487 -0.087 0.000 1.127 73 N HN 0.441 nan 8.380 nan 0.000 0.509 74 P HA -0.178 nan 4.420 nan 0.000 0.220 74 P C 0.386 177.657 177.300 -0.048 0.000 1.144 74 P CA 0.788 63.905 63.100 0.028 0.000 0.800 74 P CB 0.108 31.835 31.700 0.046 0.000 0.772 75 A N -0.315 122.452 122.820 -0.088 0.000 2.250 75 A HA -0.050 4.270 4.320 -0.000 0.000 0.208 75 A C 1.497 178.979 177.584 -0.169 0.000 1.254 75 A CA 0.753 52.733 52.037 -0.095 0.000 0.858 75 A CB -0.751 18.207 19.000 -0.069 0.000 0.820 75 A HN 0.100 nan 8.150 nan 0.000 0.484 76 D N -2.091 118.105 120.400 -0.340 0.000 2.454 76 D HA 0.091 4.731 4.640 -0.000 0.000 0.219 76 D C 0.205 176.209 176.300 -0.493 0.000 1.081 76 D CA 0.625 54.322 54.000 -0.506 0.000 0.867 76 D CB 0.176 40.482 40.800 -0.823 0.000 1.054 76 D HN 0.701 nan 8.370 nan 0.000 0.500 77 Y N 0.793 121.088 120.300 -0.008 0.000 2.557 77 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 77 Y C 1.738 177.634 175.900 -0.006 0.000 1.164 77 Y CA -0.240 57.855 58.100 -0.008 0.000 1.218 77 Y CB 0.665 39.119 38.460 -0.009 0.000 1.210 77 Y HN -0.191 nan 8.280 nan 0.000 0.529 78 E N 1.164 121.411 120.200 0.079 0.000 2.268 78 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 78 E C -0.104 176.524 176.600 0.046 0.000 0.995 78 E CA 0.585 57.017 56.400 0.053 0.000 0.836 78 E CB -0.030 29.681 29.700 0.019 0.000 0.763 78 E HN 0.538 nan 8.360 nan 0.000 0.491 79 N N 1.457 120.184 118.700 0.045 0.000 2.419 79 N HA 0.136 4.876 4.740 -0.000 0.000 0.277 79 N C -0.831 174.710 175.510 0.052 0.000 1.006 79 N CA -0.235 52.836 53.050 0.036 0.000 0.923 79 N CB 1.055 39.553 38.487 0.018 0.000 1.140 79 N HN 0.010 nan 8.380 nan 0.000 0.488 80 D N 0.000 120.423 120.400 0.038 0.000 6.856 80 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 80 D CA 0.000 54.021 54.000 0.035 0.000 0.868 80 D CB 0.000 40.828 40.800 0.046 0.000 0.688 80 D HN 0.000 nan 8.370 nan 0.000 0.683