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 3l74_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEN 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 0.000 2 I C 0.000 175.791 176.117 -0.544 0.000 0.000 2 I CA 0.000 61.075 61.300 -0.375 0.000 0.000 2 I CB 0.000 37.886 38.000 -0.189 0.000 0.000 3 H N 3.305 122.320 119.070 -0.092 0.000 2.800 3 H HA 0.324 4.880 4.556 0.000 0.000 0.257 3 H C 0.374 175.654 175.328 -0.079 0.000 0.967 3 H CA 0.031 56.005 56.048 -0.124 0.000 1.192 3 H CB 0.383 30.016 29.762 -0.216 0.000 1.441 3 H HN 0.370 nan 8.280 nan 0.000 0.461 4 F N 1.884 121.885 119.950 0.085 0.000 2.546 4 F HA 0.164 4.691 4.527 -0.000 0.000 0.388 4 F C 1.498 177.312 175.800 0.024 0.000 1.051 4 F CA 1.144 59.171 58.000 0.045 0.000 1.130 4 F CB 0.573 39.589 39.000 0.026 0.000 1.044 4 F HN 0.422 nan 8.300 nan 0.000 0.553 5 G N 2.633 111.581 108.800 0.247 0.000 2.480 5 G HA2 -0.247 3.713 3.960 0.000 0.000 0.193 5 G HA3 -0.247 3.713 3.960 0.000 0.000 0.193 5 G C 0.402 175.355 174.900 0.088 0.000 1.004 5 G CA -0.388 44.789 45.100 0.130 0.000 0.696 5 G HN 0.551 nan 8.290 nan 0.000 0.478 6 N N 0.438 119.192 118.700 0.090 0.000 2.299 6 N HA 0.318 5.058 4.740 0.000 0.000 0.246 6 N C 1.701 177.242 175.510 0.052 0.000 1.254 6 N CA -0.047 53.039 53.050 0.060 0.000 0.879 6 N CB 0.789 39.309 38.487 0.055 0.000 1.214 6 N HN 0.358 nan 8.380 nan 0.000 0.510 7 L N 0.309 121.568 121.223 0.060 0.000 2.007 7 L HA 0.183 4.523 4.340 0.000 0.000 0.205 7 L C 0.990 177.869 176.870 0.015 0.000 1.073 7 L CA 0.973 55.831 54.840 0.029 0.000 0.744 7 L CB -0.045 42.038 42.059 0.041 0.000 0.898 7 L HN 0.079 nan 8.230 nan 0.000 0.435 8 A N -0.761 122.074 122.820 0.024 0.000 2.594 8 A HA 0.646 4.966 4.320 0.000 0.000 0.291 8 A C -1.046 176.541 177.584 0.004 0.000 1.105 8 A CA -0.595 51.448 52.037 0.009 0.000 0.694 8 A CB 1.264 20.268 19.000 0.007 0.000 1.291 8 A HN 0.106 nan 8.150 nan 0.000 0.410 9 R N 0.941 121.437 120.500 -0.007 0.000 2.230 9 R HA 0.565 4.905 4.340 0.000 0.000 0.337 9 R C -1.658 174.622 176.300 -0.033 0.000 1.063 9 R CA 0.124 56.212 56.100 -0.019 0.000 0.935 9 R CB 0.230 30.519 30.300 -0.019 0.000 1.121 9 R HN 0.454 nan 8.270 nan 0.000 0.486 10 V N 5.622 125.510 119.914 -0.043 0.000 2.555 10 V HA 0.597 4.717 4.120 0.000 0.000 0.302 10 V C -0.049 175.975 176.094 -0.117 0.000 1.038 10 V CA -0.754 61.510 62.300 -0.061 0.000 0.887 10 V CB 1.863 33.664 31.823 -0.037 0.000 0.991 10 V HN 0.751 nan 8.190 nan 0.000 0.434 11 R N 2.063 122.459 120.500 -0.173 0.000 2.744 11 R HA 0.556 4.896 4.340 0.000 0.000 0.279 11 R C -0.411 175.685 176.300 -0.339 0.000 0.977 11 R CA -1.032 54.836 56.100 -0.387 0.000 0.906 11 R CB 1.499 31.411 30.300 -0.647 0.000 1.197 11 R HN 0.987 nan 8.270 nan 0.000 0.463 12 H N 0.389 119.454 119.070 -0.007 0.000 2.770 12 H HA -0.163 4.393 4.556 -0.000 0.000 0.309 12 H C -0.637 174.685 175.328 -0.010 0.000 1.206 12 H CA 0.386 56.429 56.048 -0.007 0.000 1.147 12 H CB -1.431 28.331 29.762 0.000 0.000 1.422 12 H HN 0.390 nan 8.280 nan 0.000 0.420 13 I N 1.434 122.028 120.570 0.041 0.000 2.436 13 I HA 0.405 4.575 4.170 0.000 0.000 0.289 13 I C 0.312 176.406 176.117 -0.038 0.000 1.010 13 I CA -0.738 60.569 61.300 0.012 0.000 1.098 13 I CB 1.707 39.705 38.000 -0.004 0.000 1.266 13 I HN 0.100 nan 8.210 nan 0.000 0.434 14 I N 4.778 125.308 120.570 -0.067 0.000 2.562 14 I HA 0.526 4.696 4.170 0.000 0.000 0.301 14 I C -0.022 175.908 176.117 -0.312 0.000 1.003 14 I CA -0.478 60.692 61.300 -0.216 0.000 1.127 14 I CB 2.364 40.223 38.000 -0.235 0.000 1.304 14 I HN 0.568 nan 8.210 nan 0.000 0.446 15 T N 1.195 115.466 114.554 -0.472 0.000 2.909 15 T HA 0.673 5.023 4.350 0.000 0.000 0.299 15 T C -1.301 173.082 174.700 -0.527 0.000 1.073 15 T CA -0.737 61.158 62.100 -0.342 0.000 0.999 15 T CB 1.568 70.362 68.868 -0.124 0.000 1.098 15 T HN 0.339 nan 8.240 nan 0.000 0.477 16 Y N 0.134 120.437 120.300 0.005 0.000 2.442 16 Y HA 0.749 5.299 4.550 0.000 0.000 0.344 16 Y C 0.199 176.101 175.900 0.003 0.000 0.976 16 Y CA -0.878 57.225 58.100 0.005 0.000 1.040 16 Y CB 2.680 41.144 38.460 0.007 0.000 1.228 16 Y HN 0.906 nan 8.280 nan 0.000 0.451 17 S N 2.703 118.487 115.700 0.139 0.000 2.588 17 S HA 0.753 5.223 4.470 0.000 0.000 0.275 17 S C -1.326 173.316 174.600 0.070 0.000 1.130 17 S CA -0.950 57.299 58.200 0.081 0.000 0.855 17 S CB 1.734 64.958 63.200 0.040 0.000 1.116 17 S HN 0.481 nan 8.310 nan 0.000 0.472 18 L N 1.295 122.548 121.223 0.050 0.000 2.341 18 L HA 0.605 4.945 4.340 0.000 0.000 0.267 18 L C 0.546 177.440 176.870 0.040 0.000 1.009 18 L CA -0.863 54.006 54.840 0.047 0.000 0.819 18 L CB 1.961 44.044 42.059 0.040 0.000 1.323 18 L HN 0.744 nan 8.230 nan 0.000 0.425 19 S N 1.481 117.218 115.700 0.063 0.000 2.566 19 S HA 0.101 4.571 4.470 0.000 0.000 0.280 19 S C -1.740 172.880 174.600 0.034 0.000 1.343 19 S CA -0.587 57.666 58.200 0.088 0.000 1.036 19 S CB 0.758 64.060 63.200 0.171 0.000 0.866 19 S HN 0.420 nan 8.310 nan 0.000 0.526 20 P HA 0.077 nan 4.420 nan 0.000 0.230 20 P C 0.275 177.381 177.300 -0.322 0.000 1.158 20 P CA 0.870 63.823 63.100 -0.245 0.000 0.769 20 P CB -0.001 31.452 31.700 -0.410 0.000 0.807 21 F N -0.540 119.413 119.950 0.005 0.000 2.789 21 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 21 F C 1.966 177.769 175.800 0.005 0.000 1.132 21 F CA 0.635 58.638 58.000 0.005 0.000 1.404 21 F CB -0.253 38.750 39.000 0.004 0.000 1.114 21 F HN -0.105 nan 8.300 nan 0.000 0.584 22 E N 0.450 120.736 120.200 0.144 0.000 2.447 22 E HA 0.033 4.383 4.350 0.000 0.000 0.195 22 E C 0.547 177.177 176.600 0.049 0.000 1.028 22 E CA 0.219 56.674 56.400 0.091 0.000 0.876 22 E CB 0.076 29.821 29.700 0.075 0.000 0.885 22 E HN 0.553 nan 8.360 nan 0.000 0.500 23 Q N -0.079 119.734 119.800 0.022 0.000 2.572 23 Q HA 0.558 4.898 4.340 0.000 0.000 0.284 23 Q C -0.325 175.667 176.000 -0.014 0.000 1.091 23 Q CA -0.968 54.836 55.803 0.002 0.000 0.840 23 Q CB 1.432 30.166 28.738 -0.007 0.000 1.433 23 Q HN -0.205 nan 8.270 nan 0.000 0.471 24 R N -0.236 120.256 120.500 -0.013 0.000 2.349 24 R HA 0.440 4.780 4.340 0.000 0.000 0.299 24 R C 0.499 176.779 176.300 -0.034 0.000 1.027 24 R CA 0.266 56.355 56.100 -0.018 0.000 0.958 24 R CB 1.191 31.486 30.300 -0.008 0.000 1.047 24 R HN 0.853 nan 8.270 nan 0.000 0.468 25 A N 3.752 126.546 122.820 -0.043 0.000 1.898 25 A HA -0.018 4.302 4.320 0.000 0.000 0.216 25 A C 1.063 178.620 177.584 -0.044 0.000 1.181 25 A CA 1.031 53.037 52.037 -0.053 0.000 0.620 25 A CB -0.072 18.895 19.000 -0.055 0.000 0.819 25 A HN 0.657 nan 8.150 nan 0.000 0.442 26 I N 1.204 121.750 120.570 -0.040 0.000 2.782 26 I HA 0.245 4.415 4.170 0.000 0.000 0.279 26 I C -2.612 173.478 176.117 -0.046 0.000 1.247 26 I CA -1.563 59.709 61.300 -0.047 0.000 1.062 26 I CB 1.566 39.533 38.000 -0.055 0.000 1.421 26 I HN 0.146 nan 8.210 nan 0.000 0.558 27 P HA 0.306 nan 4.420 nan 0.000 0.282 27 P C -0.382 176.901 177.300 -0.028 0.000 1.259 27 P CA -0.228 62.858 63.100 -0.023 0.000 0.826 27 P CB 0.781 32.474 31.700 -0.012 0.000 1.064 28 N N 0.647 119.340 118.700 -0.011 0.000 2.714 28 N HA -0.175 4.565 4.740 0.000 0.000 0.252 28 N C 1.240 176.723 175.510 -0.044 0.000 1.014 28 N CA 0.443 53.494 53.050 0.002 0.000 0.735 28 N CB -1.698 36.796 38.487 0.012 0.000 0.924 28 N HN 0.502 nan 8.380 nan 0.000 0.540 29 I N -0.739 119.752 120.570 -0.133 0.000 2.151 29 I HA -0.296 3.874 4.170 0.000 0.000 0.243 29 I C 1.904 177.800 176.117 -0.367 0.000 1.080 29 I CA 1.876 62.984 61.300 -0.319 0.000 1.339 29 I CB -0.236 37.426 38.000 -0.563 0.000 1.039 29 I HN 0.138 nan 8.210 nan 0.000 0.409 30 F N 0.339 120.291 119.950 0.004 0.000 2.219 30 F HA -0.119 4.408 4.527 0.000 0.000 0.294 30 F C 2.857 178.661 175.800 0.006 0.000 1.086 30 F CA 1.059 59.060 58.000 0.002 0.000 1.330 30 F CB -0.466 38.531 39.000 -0.005 0.000 1.047 30 F HN 0.045 nan 8.300 nan 0.000 0.495 31 S N -1.412 114.392 115.700 0.174 0.000 2.461 31 S HA -0.105 4.365 4.470 0.000 0.000 0.228 31 S C 1.191 175.833 174.600 0.070 0.000 1.005 31 S CA 1.531 59.795 58.200 0.107 0.000 0.942 31 S CB -0.101 63.149 63.200 0.082 0.000 0.776 31 S HN 0.383 nan 8.310 nan 0.000 0.514 32 D N 0.427 120.854 120.400 0.046 0.000 2.871 32 D HA 0.459 5.099 4.640 0.000 0.000 0.291 32 D C 1.971 178.283 176.300 0.021 0.000 1.150 32 D CA 0.663 54.682 54.000 0.032 0.000 0.999 32 D CB -0.316 40.495 40.800 0.020 0.000 1.452 32 D HN 0.249 nan 8.370 nan 0.000 0.465 33 A N 1.232 124.043 122.820 -0.015 0.000 1.842 33 A HA -0.129 4.191 4.320 0.000 0.000 0.217 33 A C 2.252 179.837 177.584 0.001 0.000 1.206 33 A CA 1.661 53.681 52.037 -0.028 0.000 0.630 33 A CB -1.246 17.703 19.000 -0.085 0.000 0.839 33 A HN 0.315 nan 8.150 nan 0.000 0.447 34 L N -0.449 120.765 121.223 -0.016 0.000 2.042 34 L HA -0.158 4.182 4.340 0.000 0.000 0.210 34 L C -0.358 176.584 176.870 0.120 0.000 1.076 34 L CA 1.710 56.574 54.840 0.040 0.000 0.749 34 L CB -1.696 40.382 42.059 0.031 0.000 0.893 34 L HN 0.257 nan 8.230 nan 0.000 0.432 35 P HA -0.148 nan 4.420 nan 0.000 0.216 35 P C 1.205 178.619 177.300 0.190 0.000 1.153 35 P CA 1.356 64.552 63.100 0.160 0.000 0.858 35 P CB -0.058 31.711 31.700 0.114 0.000 0.789 36 N N -0.882 117.891 118.700 0.121 0.000 2.216 36 N HA -0.073 4.667 4.740 0.000 0.000 0.183 36 N C 1.653 177.222 175.510 0.098 0.000 1.017 36 N CA 0.958 54.064 53.050 0.094 0.000 0.861 36 N CB -0.464 38.056 38.487 0.054 0.000 0.986 36 N HN -0.010 nan 8.380 nan 0.000 0.428 37 V N 0.974 120.954 119.914 0.110 0.000 2.343 37 V HA -0.212 3.908 4.120 0.000 0.000 0.247 37 V C 2.115 178.312 176.094 0.171 0.000 1.051 37 V CA 1.347 63.712 62.300 0.109 0.000 1.036 37 V CB -0.589 31.289 31.823 0.092 0.000 0.654 37 V HN 0.526 nan 8.190 nan 0.000 0.451 38 W N 1.312 122.649 121.300 0.061 0.000 2.355 38 W HA -0.198 4.462 4.660 0.000 0.000 0.309 38 W C 2.694 179.296 176.519 0.138 0.000 1.206 38 W CA 1.999 59.406 57.345 0.104 0.000 1.284 38 W CB -0.231 29.268 29.460 0.066 0.000 1.145 38 W HN 0.166 nan 8.180 nan 0.000 0.502 39 R N 0.588 121.113 120.500 0.041 0.000 2.094 39 R HA -0.217 4.123 4.340 0.000 0.000 0.239 39 R C 2.519 178.736 176.300 -0.138 0.000 1.137 39 R CA 2.174 58.239 56.100 -0.059 0.000 0.943 39 R CB -0.508 29.815 30.300 0.039 0.000 0.850 39 R HN 0.140 nan 8.270 nan 0.000 0.433 40 R N -0.535 119.929 120.500 -0.060 0.000 2.083 40 R HA -0.185 4.155 4.340 0.000 0.000 0.237 40 R C 2.304 178.529 176.300 -0.125 0.000 1.137 40 R CA 1.746 57.806 56.100 -0.066 0.000 0.951 40 R CB -0.695 29.599 30.300 -0.009 0.000 0.851 40 R HN 0.269 nan 8.270 nan 0.000 0.434 41 F N 2.049 121.840 119.950 -0.265 0.000 2.046 41 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 41 F C 2.321 177.841 175.800 -0.467 0.000 1.123 41 F CA 1.892 59.691 58.000 -0.335 0.000 1.199 41 F CB -0.519 38.258 39.000 -0.372 0.000 0.972 41 F HN -0.119 nan 8.300 nan 0.000 0.474 42 S N 0.178 115.441 115.700 -0.728 0.000 2.359 42 S HA -0.278 4.192 4.470 0.000 0.000 0.223 42 S C 2.142 176.431 174.600 -0.518 0.000 1.039 42 S CA 1.861 59.598 58.200 -0.772 0.000 1.042 42 S CB -1.128 61.648 63.200 -0.706 0.000 0.915 42 S HN 0.643 nan 8.310 nan 0.000 0.439 43 S N 0.403 115.899 115.700 -0.340 0.000 2.537 43 S HA 0.007 4.477 4.470 0.000 0.000 0.240 43 S C 1.458 175.926 174.600 -0.220 0.000 0.981 43 S CA 0.575 58.651 58.200 -0.206 0.000 0.948 43 S CB -0.122 62.999 63.200 -0.131 0.000 0.759 43 S HN 0.350 nan 8.310 nan 0.000 0.531 44 Q N -0.041 119.551 119.800 -0.348 0.000 2.288 44 Q HA 0.277 4.617 4.340 0.000 0.000 0.256 44 Q C 2.179 177.935 176.000 -0.406 0.000 0.835 44 Q CA 0.542 56.164 55.803 -0.301 0.000 0.958 44 Q CB 0.056 28.655 28.738 -0.231 0.000 1.125 44 Q HN 0.502 nan 8.270 nan 0.000 0.513 45 V N 0.757 120.232 119.914 -0.733 0.000 2.324 45 V HA -0.236 3.884 4.120 0.000 0.000 0.250 45 V C 1.683 177.441 176.094 -0.560 0.000 1.060 45 V CA 1.785 63.590 62.300 -0.826 0.000 1.042 45 V CB -0.768 30.270 31.823 -1.309 0.000 0.650 45 V HN 0.157 nan 8.190 nan 0.000 0.450 46 F N -0.070 119.753 119.950 -0.212 0.000 2.811 46 F HA 0.162 4.689 4.527 -0.000 0.000 0.301 46 F C 1.999 177.729 175.800 -0.117 0.000 1.151 46 F CA 0.376 58.298 58.000 -0.131 0.000 1.412 46 F CB -0.566 38.370 39.000 -0.106 0.000 1.113 46 F HN 0.103 nan 8.300 nan 0.000 0.579 47 K N -0.665 119.717 120.400 -0.030 0.000 2.240 47 K HA 0.083 4.403 4.320 0.000 0.000 0.202 47 K C 1.929 178.471 176.600 -0.097 0.000 1.053 47 K CA 0.522 56.777 56.287 -0.053 0.000 0.973 47 K CB 0.024 32.481 32.500 -0.073 0.000 0.924 47 K HN -0.017 nan 8.250 nan 0.000 0.477 48 V N 1.303 121.146 119.914 -0.119 0.000 2.251 48 V HA -0.137 3.983 4.120 0.000 0.000 0.237 48 V C 2.162 178.193 176.094 -0.104 0.000 1.040 48 V CA 1.897 64.121 62.300 -0.125 0.000 1.005 48 V CB -0.700 31.105 31.823 -0.031 0.000 0.645 48 V HN 0.358 nan 8.190 nan 0.000 0.458 49 A N 0.862 123.680 122.820 -0.002 0.000 1.906 49 A HA -0.295 4.025 4.320 0.000 0.000 0.222 49 A C 0.509 178.140 177.584 0.078 0.000 1.282 49 A CA 3.037 55.127 52.037 0.088 0.000 0.675 49 A CB -2.412 16.600 19.000 0.020 0.000 0.838 49 A HN 0.539 nan 8.150 nan 0.000 0.469 50 P HA -0.214 nan 4.420 nan 0.000 0.214 50 P C -1.225 176.077 177.300 0.003 0.000 1.164 50 P CA 2.941 66.065 63.100 0.040 0.000 0.942 50 P CB -0.972 30.744 31.700 0.026 0.000 0.791 51 P HA -0.180 nan 4.420 nan 0.000 0.218 51 P C 1.486 178.767 177.300 -0.031 0.000 1.148 51 P CA 1.646 64.666 63.100 -0.134 0.000 0.822 51 P CB -0.591 30.940 31.700 -0.282 0.000 0.784 52 F N -0.570 119.406 119.950 0.043 0.000 2.186 52 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 52 F C 2.533 178.393 175.800 0.101 0.000 1.090 52 F CA 0.062 58.095 58.000 0.055 0.000 1.307 52 F CB -0.736 38.279 39.000 0.026 0.000 1.019 52 F HN -0.149 nan 8.300 nan 0.000 0.489 53 L N 0.664 122.052 121.223 0.276 0.000 2.017 53 L HA -0.077 4.263 4.340 0.000 0.000 0.208 53 L C 2.415 179.439 176.870 0.257 0.000 1.073 53 L CA 2.260 57.246 54.840 0.244 0.000 0.745 53 L CB -1.315 40.849 42.059 0.176 0.000 0.894 53 L HN 0.064 nan 8.230 nan 0.000 0.432 54 G N -1.010 107.895 108.800 0.176 0.000 2.440 54 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 54 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 54 G C 1.607 176.605 174.900 0.164 0.000 1.154 54 G CA 0.885 46.066 45.100 0.134 0.000 0.767 54 G HN 0.677 nan 8.290 nan 0.000 0.552 55 A N 0.017 122.960 122.820 0.206 0.000 1.902 55 A HA -0.074 4.246 4.320 0.000 0.000 0.217 55 A C 2.225 179.971 177.584 0.270 0.000 1.181 55 A CA 1.786 53.955 52.037 0.220 0.000 0.623 55 A CB -0.743 18.413 19.000 0.259 0.000 0.818 55 A HN 0.473 nan 8.150 nan 0.000 0.443 56 Y N 0.702 121.109 120.300 0.179 0.000 2.165 56 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 56 Y C 1.937 177.985 175.900 0.248 0.000 1.155 56 Y CA 1.799 60.020 58.100 0.202 0.000 1.164 56 Y CB -0.375 38.178 38.460 0.155 0.000 0.978 56 Y HN 0.241 nan 8.280 nan 0.000 0.513 57 L N -1.030 120.254 121.223 0.102 0.000 1.976 57 L HA -0.220 4.120 4.340 0.000 0.000 0.209 57 L C 2.442 179.342 176.870 0.049 0.000 1.071 57 L CA 1.282 56.126 54.840 0.006 0.000 0.746 57 L CB -1.033 41.075 42.059 0.082 0.000 0.890 57 L HN 0.280 nan 8.230 nan 0.000 0.432 58 L N -0.719 120.569 121.223 0.108 0.000 2.089 58 L HA -0.302 4.038 4.340 0.000 0.000 0.213 58 L C 2.470 179.464 176.870 0.207 0.000 1.079 58 L CA 1.867 56.801 54.840 0.156 0.000 0.758 58 L CB -0.753 41.385 42.059 0.131 0.000 0.891 58 L HN 0.239 nan 8.230 nan 0.000 0.433 59 Y N -0.475 119.844 120.300 0.031 0.000 2.109 59 Y HA -0.214 4.336 4.550 0.000 0.000 0.285 59 Y C 2.674 178.541 175.900 -0.055 0.000 1.131 59 Y CA 1.880 59.975 58.100 -0.007 0.000 1.121 59 Y CB -0.766 37.677 38.460 -0.028 0.000 0.987 59 Y HN 0.206 nan 8.280 nan 0.000 0.495 60 S N 0.160 115.658 115.700 -0.338 0.000 2.365 60 S HA -0.285 4.185 4.470 0.000 0.000 0.225 60 S C 1.593 176.068 174.600 -0.208 0.000 1.039 60 S CA 1.676 59.643 58.200 -0.388 0.000 1.033 60 S CB -1.028 61.972 63.200 -0.334 0.000 0.887 60 S HN 0.758 nan 8.310 nan 0.000 0.447 61 W N 2.082 123.260 121.300 -0.204 0.000 2.322 61 W HA -0.103 4.557 4.660 -0.000 0.000 0.326 61 W C 2.449 178.899 176.519 -0.116 0.000 1.224 61 W CA 1.664 58.935 57.345 -0.122 0.000 1.257 61 W CB -1.270 28.146 29.460 -0.072 0.000 1.174 61 W HN 0.270 nan 8.180 nan 0.000 0.460 62 G N -0.442 108.369 108.800 0.019 0.000 2.545 62 G HA2 -0.349 3.611 3.960 0.000 0.000 0.222 62 G HA3 -0.349 3.611 3.960 0.000 0.000 0.222 62 G C 1.355 176.051 174.900 -0.340 0.000 1.126 62 G CA 1.933 46.885 45.100 -0.246 0.000 0.754 62 G HN 0.382 nan 8.290 nan 0.000 0.583 63 T N 0.630 114.972 114.554 -0.354 0.000 2.668 63 T HA -0.095 4.255 4.350 0.000 0.000 0.262 63 T C 2.464 177.029 174.700 -0.224 0.000 1.045 63 T CA 1.501 63.416 62.100 -0.308 0.000 1.152 63 T CB -0.277 68.277 68.868 -0.523 0.000 0.864 63 T HN 0.391 nan 8.240 nan 0.000 0.419 64 Q N 0.426 120.050 119.800 -0.295 0.000 2.135 64 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 64 Q C 2.411 178.225 176.000 -0.309 0.000 0.981 64 Q CA 1.421 57.074 55.803 -0.251 0.000 0.856 64 Q CB -0.173 28.432 28.738 -0.221 0.000 0.902 64 Q HN 0.393 nan 8.270 nan 0.000 0.425 65 E N 0.539 120.418 120.200 -0.534 0.000 2.077 65 E HA -0.184 4.166 4.350 0.000 0.000 0.193 65 E C 1.460 177.893 176.600 -0.279 0.000 0.989 65 E CA 0.914 56.976 56.400 -0.564 0.000 0.800 65 E CB -0.275 28.738 29.700 -1.145 0.000 0.746 65 E HN 0.321 nan 8.360 nan 0.000 0.452 66 F N 1.510 121.249 119.950 -0.352 0.000 2.102 66 F HA -0.132 4.395 4.527 0.000 0.000 0.298 66 F C 1.942 177.646 175.800 -0.160 0.000 1.105 66 F CA 1.670 59.540 58.000 -0.217 0.000 1.239 66 F CB -0.139 38.753 39.000 -0.180 0.000 0.991 66 F HN 0.019 nan 8.300 nan 0.000 0.474 67 E N 0.150 120.210 120.200 -0.234 0.000 2.150 67 E HA -0.194 4.156 4.350 0.000 0.000 0.193 67 E C 2.389 178.845 176.600 -0.240 0.000 0.985 67 E CA 0.712 56.942 56.400 -0.284 0.000 0.814 67 E CB -0.480 29.136 29.700 -0.141 0.000 0.752 67 E HN 0.458 nan 8.360 nan 0.000 0.466 68 R N 0.736 121.114 120.500 -0.202 0.000 2.092 68 R HA -0.029 4.311 4.340 0.000 0.000 0.231 68 R C 2.239 178.444 176.300 -0.158 0.000 1.119 68 R CA 0.685 56.690 56.100 -0.158 0.000 0.970 68 R CB -0.117 30.093 30.300 -0.149 0.000 0.864 68 R HN 0.128 nan 8.270 nan 0.000 0.440 69 L N 0.442 121.550 121.223 -0.192 0.000 2.622 69 L HA -0.040 4.300 4.340 0.000 0.000 0.233 69 L C 1.814 178.567 176.870 -0.195 0.000 1.156 69 L CA 0.815 55.556 54.840 -0.165 0.000 0.866 69 L CB -0.047 41.927 42.059 -0.142 0.000 0.980 69 L HN 0.120 nan 8.230 nan 0.000 0.448 70 K N -0.734 119.516 120.400 -0.249 0.000 2.323 70 K HA 0.091 4.411 4.320 0.000 0.000 0.197 70 K C 0.788 177.307 176.600 -0.135 0.000 1.043 70 K CA -0.185 55.964 56.287 -0.230 0.000 0.997 70 K CB 0.382 32.697 32.500 -0.309 0.000 0.807 70 K HN 0.117 nan 8.250 nan 0.000 0.497 71 R N 1.961 122.391 120.500 -0.116 0.000 2.774 71 R HA 0.093 4.433 4.340 0.000 0.000 0.269 71 R C 0.214 176.491 176.300 -0.038 0.000 1.068 71 R CA 0.223 56.281 56.100 -0.069 0.000 1.180 71 R CB 0.316 30.577 30.300 -0.065 0.000 1.077 71 R HN -0.098 nan 8.270 nan 0.000 0.513 72 K N 1.641 122.040 120.400 -0.001 0.000 2.174 72 K HA 0.129 4.449 4.320 0.000 0.000 0.275 72 K C 0.149 176.759 176.600 0.016 0.000 1.015 72 K CA -0.671 55.644 56.287 0.046 0.000 0.933 72 K CB 0.513 33.092 32.500 0.130 0.000 1.025 72 K HN 0.353 nan 8.250 nan 0.000 0.463 73 N N 3.846 122.529 118.700 -0.028 0.000 2.589 73 N HA 0.147 4.887 4.740 0.000 0.000 0.232 73 N C -1.673 173.771 175.510 -0.111 0.000 1.015 73 N CA -2.068 50.937 53.050 -0.075 0.000 0.931 73 N CB 0.856 39.275 38.487 -0.113 0.000 1.150 73 N HN 0.195 nan 8.380 nan 0.000 0.512 74 P HA -0.224 nan 4.420 nan 0.000 0.218 74 P C 0.541 177.811 177.300 -0.050 0.000 1.146 74 P CA 1.010 64.129 63.100 0.032 0.000 0.820 74 P CB 0.148 31.872 31.700 0.041 0.000 0.778 75 A N -0.504 122.258 122.820 -0.097 0.000 2.255 75 A HA -0.068 4.252 4.320 0.000 0.000 0.206 75 A C 1.559 179.029 177.584 -0.190 0.000 1.193 75 A CA 0.869 52.843 52.037 -0.104 0.000 0.794 75 A CB -0.789 18.166 19.000 -0.076 0.000 0.794 75 A HN 0.088 nan 8.150 nan 0.000 0.481 76 D N -1.985 118.178 120.400 -0.395 0.000 2.379 76 D HA 0.111 4.751 4.640 0.000 0.000 0.208 76 D C 0.031 175.958 176.300 -0.623 0.000 1.065 76 D CA 0.657 54.305 54.000 -0.588 0.000 0.848 76 D CB 0.182 40.456 40.800 -0.877 0.000 0.949 76 D HN 0.721 nan 8.370 nan 0.000 0.509 77 Y N 0.086 120.380 120.300 -0.010 0.000 2.672 77 Y HA 0.249 4.799 4.550 0.000 0.000 0.252 77 Y C 1.757 177.653 175.900 -0.007 0.000 1.132 77 Y CA -0.391 57.703 58.100 -0.009 0.000 1.228 77 Y CB 0.521 38.975 38.460 -0.010 0.000 1.310 77 Y HN -0.204 nan 8.280 nan 0.000 0.549 78 E N 1.733 121.978 120.200 0.075 0.000 2.065 78 E HA -0.180 4.170 4.350 0.000 0.000 0.201 78 E C 0.076 176.704 176.600 0.047 0.000 1.016 78 E CA 1.404 57.834 56.400 0.050 0.000 0.818 78 E CB -0.109 29.599 29.700 0.013 0.000 0.749 78 E HN 0.599 nan 8.360 nan 0.000 0.453 79 N N 0.000 118.723 118.700 0.038 0.000 1.763 79 N HA 0.000 4.740 4.740 0.000 0.000 0.220 79 N CA 0.000 53.069 53.050 0.032 0.000 0.885 79 N CB 0.000 38.497 38.487 0.017 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667