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 2cdo_1_C DATA FIRST_RESID 3 DATA SEQUENCE ASXAVEAENF NAVGGTFSDG QAQPVSVYTV NGNTAINYVN QGDYADYTIA DATA SEQUENCE VAQAGNYTIS YQAGSGVTGG SIEFXVNENG SWASKTVTAV PNQGWDNFQP DATA SEQUENCE LNGGSVYLSA GTHQVRLHGA GSNNWQWNLD KFTLSN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.666 177.584 0.136 0.000 1.274 3 A CA 0.000 52.098 52.037 0.102 0.000 0.836 3 A CB 0.000 19.105 19.000 0.175 0.000 0.831 7 V N 2.978 122.550 119.914 -0.570 0.000 2.483 7 V HA 0.444 4.564 4.120 0.000 0.000 0.297 7 V C -0.305 175.477 176.094 -0.520 0.000 1.027 7 V CA -0.770 61.135 62.300 -0.658 0.000 0.855 7 V CB 1.751 32.852 31.823 -1.204 0.000 0.995 7 V HN 0.864 nan 8.190 nan 0.000 0.424 8 E N 2.690 122.753 120.200 -0.229 0.000 2.344 8 E HA 0.265 4.616 4.350 0.000 0.000 0.270 8 E C 1.064 177.698 176.600 0.056 0.000 1.021 8 E CA 0.240 56.589 56.400 -0.085 0.000 0.887 8 E CB 1.791 31.472 29.700 -0.032 0.000 0.997 8 E HN 0.768 nan 8.360 nan 0.000 0.429 9 A N 4.233 127.140 122.820 0.145 0.000 2.015 9 A HA -0.181 4.139 4.320 0.000 0.000 0.219 9 A C 1.687 179.626 177.584 0.592 0.000 1.163 9 A CA 1.222 53.510 52.037 0.419 0.000 0.646 9 A CB -0.239 18.986 19.000 0.375 0.000 0.806 9 A HN 0.622 nan 8.150 nan 0.000 0.448 10 E N 0.136 120.536 120.200 0.333 0.000 2.347 10 E HA -0.156 4.194 4.350 0.000 0.000 0.196 10 E C 0.647 177.198 176.600 -0.082 0.000 1.008 10 E CA 1.001 57.545 56.400 0.241 0.000 0.852 10 E CB -0.629 29.141 29.700 0.116 0.000 0.783 10 E HN 0.461 nan 8.360 nan 0.000 0.505 11 N N 1.068 119.810 118.700 0.070 0.000 2.441 11 N HA 0.021 4.761 4.740 0.000 0.000 0.225 11 N C -0.652 174.917 175.510 0.098 0.000 1.208 11 N CA -0.354 52.693 53.050 -0.004 0.000 0.847 11 N CB -0.756 37.767 38.487 0.060 0.000 1.121 11 N HN 0.133 nan 8.380 nan 0.000 0.479 12 F N -1.512 118.526 119.950 0.147 0.000 2.444 12 F HA 0.293 4.820 4.527 0.000 0.000 0.331 12 F C 1.221 176.953 175.800 -0.115 0.000 1.167 12 F CA -0.627 57.235 58.000 -0.229 0.000 1.262 12 F CB 0.260 39.024 39.000 -0.394 0.000 1.196 12 F HN -0.080 nan 8.300 nan 0.000 0.583 13 N N 0.438 119.198 118.700 0.099 0.000 2.395 13 N HA 0.387 5.127 4.740 0.000 0.000 0.175 13 N C -0.332 175.304 175.510 0.209 0.000 1.029 13 N CA 0.489 53.614 53.050 0.124 0.000 0.897 13 N CB 0.259 38.805 38.487 0.097 0.000 0.991 13 N HN 0.764 nan 8.380 nan 0.000 0.441 14 A N 0.216 123.176 122.820 0.233 0.000 2.608 14 A HA 0.586 4.906 4.320 0.000 0.000 0.292 14 A C -1.292 176.211 177.584 -0.134 0.000 1.066 14 A CA -0.709 51.409 52.037 0.134 0.000 0.676 14 A CB 0.907 19.992 19.000 0.141 0.000 1.277 14 A HN -0.051 nan 8.150 nan 0.000 0.413 15 V N -1.680 118.030 119.914 -0.339 0.000 3.130 15 V HA 1.083 5.203 4.120 0.000 0.000 0.310 15 V C 0.095 175.719 176.094 -0.783 0.000 1.158 15 V CA 0.013 61.894 62.300 -0.698 0.000 1.029 15 V CB 1.354 32.658 31.823 -0.865 0.000 1.057 15 V HN 2.374 nan 8.190 nan 0.000 0.436 16 G N -1.074 106.968 108.800 -1.263 0.000 2.548 16 G HA2 0.948 4.908 3.960 0.000 0.000 0.301 16 G HA3 0.948 4.908 3.960 0.000 0.000 0.301 16 G C -0.407 174.077 174.900 -0.692 0.000 1.349 16 G CA 0.041 44.562 45.100 -0.966 0.000 0.792 16 G HN 2.239 nan 8.290 nan 0.000 0.481 17 G N -2.374 106.272 108.800 -0.256 0.000 2.350 17 G HA2 0.529 4.489 3.960 0.000 0.000 0.305 17 G HA3 0.529 4.489 3.960 0.000 0.000 0.305 17 G C 0.410 175.303 174.900 -0.012 0.000 1.479 17 G CA 0.937 45.998 45.100 -0.066 0.000 0.949 17 G HN 1.640 nan 8.290 nan 0.000 0.651 18 T N -1.694 112.883 114.554 0.039 0.000 3.044 18 T HA 0.290 4.640 4.350 0.000 0.000 0.255 18 T C 1.082 175.794 174.700 0.019 0.000 1.073 18 T CA 0.395 62.512 62.100 0.028 0.000 1.125 18 T CB 0.007 68.901 68.868 0.043 0.000 0.908 18 T HN 0.754 nan 8.240 nan 0.000 0.480 19 F N 3.286 123.163 119.950 -0.122 0.000 2.572 19 F HA 0.383 4.910 4.527 0.000 0.000 0.370 19 F C 0.677 176.382 175.800 -0.158 0.000 1.103 19 F CA -0.373 57.530 58.000 -0.161 0.000 1.286 19 F CB 0.740 39.593 39.000 -0.246 0.000 1.105 19 F HN 0.076 nan 8.300 nan 0.000 0.583 20 S N 4.069 119.382 115.700 -0.645 0.000 2.464 20 S HA 0.182 4.652 4.470 0.000 0.000 0.313 20 S C 0.159 174.526 174.600 -0.389 0.000 1.078 20 S CA -0.559 57.392 58.200 -0.415 0.000 1.096 20 S CB -0.226 62.753 63.200 -0.367 0.000 1.032 20 S HN 0.706 nan 8.310 nan 0.000 0.498 21 D N 3.105 123.455 120.400 -0.083 0.000 2.369 21 D HA 0.184 4.824 4.640 0.000 0.000 0.211 21 D C 1.260 177.586 176.300 0.044 0.000 1.077 21 D CA 0.301 54.360 54.000 0.098 0.000 0.842 21 D CB -0.498 40.445 40.800 0.237 0.000 0.947 21 D HN 0.705 nan 8.370 nan 0.000 0.509 22 G N 0.398 109.170 108.800 -0.047 0.000 2.341 22 G HA2 -0.307 3.654 3.960 0.000 0.000 0.292 22 G HA3 -0.307 3.654 3.960 0.000 0.000 0.292 22 G C 0.040 174.883 174.900 -0.094 0.000 1.021 22 G CA 0.269 45.333 45.100 -0.059 0.000 0.905 22 G HN 0.363 nan 8.290 nan 0.000 0.508 23 Q N -1.364 118.350 119.800 -0.143 0.000 2.180 23 Q HA 0.711 5.051 4.340 0.000 0.000 0.241 23 Q C 1.609 177.523 176.000 -0.144 0.000 0.970 23 Q CA -0.030 55.643 55.803 -0.217 0.000 0.919 23 Q CB 1.277 29.789 28.738 -0.376 0.000 1.222 23 Q HN 0.422 nan 8.270 nan 0.000 0.482 24 A N 0.833 123.576 122.820 -0.129 0.000 1.873 24 A HA -0.101 4.219 4.320 0.000 0.000 0.215 24 A C 0.738 178.274 177.584 -0.080 0.000 1.186 24 A CA 1.298 53.284 52.037 -0.085 0.000 0.616 24 A CB 0.161 19.123 19.000 -0.063 0.000 0.823 24 A HN 0.543 nan 8.150 nan 0.000 0.442 25 Q N -1.616 118.129 119.800 -0.092 0.000 2.241 25 Q HA 0.345 4.685 4.340 0.000 0.000 0.262 25 Q C -2.118 173.800 176.000 -0.136 0.000 1.014 25 Q CA -2.077 53.666 55.803 -0.099 0.000 0.885 25 Q CB 0.692 29.385 28.738 -0.074 0.000 1.311 25 Q HN 0.081 nan 8.270 nan 0.000 0.461 26 P HA -0.027 nan 4.420 nan 0.000 0.226 26 P C -0.185 176.997 177.300 -0.196 0.000 1.153 26 P CA 0.744 63.737 63.100 -0.179 0.000 0.777 26 P CB 0.440 32.002 31.700 -0.230 0.000 0.794 27 V N -1.046 118.735 119.914 -0.222 0.000 2.733 27 V HA 0.313 4.433 4.120 0.000 0.000 0.306 27 V C -0.164 175.863 176.094 -0.113 0.000 1.084 27 V CA -0.492 61.688 62.300 -0.199 0.000 0.905 27 V CB 2.267 33.880 31.823 -0.351 0.000 1.010 27 V HN -0.154 nan 8.190 nan 0.000 0.424 28 S N 2.425 118.135 115.700 0.018 0.000 2.739 28 S HA 0.849 5.319 4.470 0.000 0.000 0.306 28 S C -0.576 174.162 174.600 0.230 0.000 1.115 28 S CA -0.732 57.523 58.200 0.092 0.000 0.985 28 S CB 2.264 65.475 63.200 0.019 0.000 1.133 28 S HN 0.471 nan 8.310 nan 0.000 0.541 29 V N 1.683 121.758 119.914 0.268 0.000 2.769 29 V HA 0.729 4.849 4.120 0.000 0.000 0.312 29 V C -1.060 175.269 176.094 0.391 0.000 1.061 29 V CA -0.641 61.866 62.300 0.344 0.000 0.931 29 V CB 1.280 33.269 31.823 0.277 0.000 1.010 29 V HN 0.968 nan 8.190 nan 0.000 0.433 30 Y N 0.531 120.929 120.300 0.163 0.000 2.689 30 Y HA 0.802 5.352 4.550 0.001 0.000 0.333 30 Y C -0.932 175.059 175.900 0.152 0.000 1.208 30 Y CA -0.838 57.350 58.100 0.147 0.000 1.055 30 Y CB 1.986 40.542 38.460 0.160 0.000 1.304 30 Y HN 0.428 nan 8.280 nan 0.000 0.455 31 T N 2.302 116.802 114.554 -0.090 0.000 2.893 31 T HA 0.639 4.989 4.350 0.000 0.000 0.293 31 T C -1.861 172.749 174.700 -0.150 0.000 1.027 31 T CA -0.712 61.285 62.100 -0.170 0.000 0.988 31 T CB 1.626 70.480 68.868 -0.024 0.000 1.043 31 T HN 0.858 nan 8.240 nan 0.000 0.461 32 V N 4.001 123.826 119.914 -0.148 0.000 2.924 32 V HA 0.386 4.506 4.120 0.000 0.000 0.300 32 V C -1.001 175.097 176.094 0.006 0.000 1.227 32 V CA -0.744 61.534 62.300 -0.036 0.000 0.954 32 V CB 1.794 33.611 31.823 -0.010 0.000 1.055 32 V HN 0.969 nan 8.190 nan 0.000 0.429 33 N N 4.329 123.041 118.700 0.020 0.000 2.708 33 N HA -0.212 4.528 4.740 0.000 0.000 0.249 33 N C 1.094 176.627 175.510 0.038 0.000 1.097 33 N CA 2.007 55.074 53.050 0.028 0.000 0.710 33 N CB -1.248 37.252 38.487 0.023 0.000 1.032 33 N HN 1.995 nan 8.380 nan 0.000 0.551 34 G N -1.413 107.403 108.800 0.028 0.000 2.179 34 G HA2 -0.355 3.606 3.960 0.000 0.000 0.260 34 G HA3 -0.355 3.606 3.960 0.000 0.000 0.260 34 G C -0.019 174.899 174.900 0.030 0.000 0.977 34 G CA 0.547 45.663 45.100 0.026 0.000 0.641 34 G HN 0.636 nan 8.290 nan 0.000 0.533 35 N N 0.355 119.085 118.700 0.051 0.000 2.473 35 N HA 0.594 5.334 4.740 0.000 0.000 0.291 35 N C -0.390 175.112 175.510 -0.013 0.000 1.083 35 N CA -0.032 53.052 53.050 0.057 0.000 0.951 35 N CB 1.308 39.916 38.487 0.201 0.000 1.164 35 N HN 0.090 nan 8.380 nan 0.000 0.480 36 T N 1.006 115.536 114.554 -0.041 0.000 2.855 36 T HA 0.793 5.143 4.350 0.000 0.000 0.281 36 T C -0.682 173.978 174.700 -0.067 0.000 1.007 36 T CA -0.487 61.579 62.100 -0.057 0.000 1.009 36 T CB 1.324 70.185 68.868 -0.011 0.000 0.983 36 T HN 0.620 nan 8.240 nan 0.000 0.455 37 A N 2.356 125.161 122.820 -0.026 0.000 2.601 37 A HA 0.761 5.082 4.320 0.000 0.000 0.291 37 A C -0.942 176.840 177.584 0.330 0.000 1.075 37 A CA -1.009 51.062 52.037 0.058 0.000 0.671 37 A CB 0.867 19.805 19.000 -0.103 0.000 1.277 37 A HN 0.969 nan 8.150 nan 0.000 0.417 38 I N 0.254 121.047 120.570 0.372 0.000 2.472 38 I HA 0.674 4.844 4.170 0.000 0.000 0.290 38 I C -0.071 176.296 176.117 0.418 0.000 1.016 38 I CA -0.546 60.998 61.300 0.408 0.000 1.348 38 I CB 1.097 39.301 38.000 0.339 0.000 1.417 38 I HN 0.776 nan 8.210 nan 0.000 0.521 39 N N 3.141 122.011 118.700 0.283 0.000 3.229 39 N HA 0.329 5.069 4.740 0.000 0.000 0.315 39 N C -0.412 175.140 175.510 0.071 0.000 1.520 39 N CA -1.118 51.958 53.050 0.043 0.000 0.769 39 N CB 0.113 38.373 38.487 -0.379 0.000 1.766 39 N HN 0.796 nan 8.380 nan 0.000 0.618 40 Y N -1.915 118.288 120.300 -0.162 0.000 3.491 40 Y HA -0.166 4.384 4.550 0.000 0.000 0.215 40 Y C -0.378 175.368 175.900 -0.257 0.000 1.219 40 Y CA 0.319 58.370 58.100 -0.082 0.000 1.485 40 Y CB -1.672 36.753 38.460 -0.058 0.000 1.450 40 Y HN 0.311 nan 8.280 nan 0.000 0.603 41 V N 1.280 121.038 119.914 -0.259 0.000 2.389 41 V HA 0.190 4.310 4.120 0.000 0.000 0.264 41 V C 0.445 176.169 176.094 -0.616 0.000 1.049 41 V CA -0.446 61.549 62.300 -0.509 0.000 0.932 41 V CB 1.038 32.364 31.823 -0.829 0.000 1.011 41 V HN 0.325 nan 8.190 nan 0.000 0.475 42 N N 2.494 120.793 118.700 -0.668 0.000 2.483 42 N HA 0.363 5.103 4.740 0.000 0.000 0.285 42 N C -0.279 174.844 175.510 -0.645 0.000 1.210 42 N CA -0.844 51.683 53.050 -0.872 0.000 0.931 42 N CB 0.770 38.523 38.487 -1.224 0.000 1.220 42 N HN 0.727 nan 8.380 nan 0.000 0.542 43 Q N 0.325 119.755 119.800 -0.618 0.000 2.263 43 Q HA 0.108 4.448 4.340 0.000 0.000 0.289 43 Q C 0.629 176.483 176.000 -0.243 0.000 1.061 43 Q CA 1.067 56.645 55.803 -0.374 0.000 0.927 43 Q CB -0.096 28.472 28.738 -0.284 0.000 1.154 43 Q HN 0.890 nan 8.270 nan 0.000 0.378 44 G N 3.642 112.328 108.800 -0.191 0.000 2.199 44 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 44 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 44 G C -0.300 174.673 174.900 0.122 0.000 0.982 44 G CA 0.153 45.302 45.100 0.082 0.000 0.632 44 G HN 0.696 nan 8.290 nan 0.000 0.529 45 D N 0.070 120.414 120.400 -0.093 0.000 2.357 45 D HA 0.593 5.233 4.640 0.000 0.000 0.242 45 D C 0.410 176.739 176.300 0.047 0.000 1.153 45 D CA 0.750 54.676 54.000 -0.122 0.000 0.918 45 D CB 0.602 41.220 40.800 -0.303 0.000 1.181 45 D HN 0.650 nan 8.370 nan 0.000 0.435 46 Y N -1.992 118.253 120.300 -0.091 0.000 2.597 46 Y HA 0.722 5.272 4.550 0.000 0.000 0.340 46 Y C -1.641 174.164 175.900 -0.159 0.000 1.097 46 Y CA -1.515 56.540 58.100 -0.074 0.000 1.037 46 Y CB 1.071 39.455 38.460 -0.125 0.000 1.305 46 Y HN 0.346 nan 8.280 nan 0.000 0.463 47 A N 1.874 124.741 122.820 0.078 0.000 2.374 47 A HA 0.693 5.013 4.320 0.000 0.000 0.305 47 A C -1.802 175.730 177.584 -0.087 0.000 1.053 47 A CA -0.686 51.281 52.037 -0.117 0.000 0.726 47 A CB 1.127 20.113 19.000 -0.023 0.000 1.229 47 A HN 0.713 nan 8.150 nan 0.000 0.431 48 D N 0.591 120.855 120.400 -0.227 0.000 2.248 48 D HA 0.676 5.316 4.640 0.000 0.000 0.246 48 D C -1.104 174.941 176.300 -0.426 0.000 1.027 48 D CA 0.518 54.427 54.000 -0.151 0.000 0.853 48 D CB 1.221 42.081 40.800 0.100 0.000 1.243 48 D HN 0.425 nan 8.370 nan 0.000 0.462 49 Y N -0.687 119.771 120.300 0.262 0.000 2.609 49 Y HA 0.489 5.039 4.550 0.001 0.000 0.342 49 Y C 0.310 176.348 175.900 0.230 0.000 1.058 49 Y CA -0.904 57.358 58.100 0.269 0.000 1.055 49 Y CB 1.946 40.627 38.460 0.368 0.000 1.292 49 Y HN 0.024 nan 8.280 nan 0.000 0.476 50 T N 3.734 118.498 114.554 0.350 0.000 2.823 50 T HA 0.713 5.063 4.350 0.000 0.000 0.279 50 T C -0.668 174.160 174.700 0.213 0.000 0.998 50 T CA -0.623 61.621 62.100 0.240 0.000 0.994 50 T CB 0.598 69.559 68.868 0.155 0.000 0.960 50 T HN 0.546 nan 8.240 nan 0.000 0.448 51 I N -0.568 120.118 120.570 0.194 0.000 2.740 51 I HA 0.957 5.127 4.170 0.000 0.000 0.303 51 I C -0.722 175.457 176.117 0.103 0.000 1.044 51 I CA -1.603 59.779 61.300 0.136 0.000 1.064 51 I CB 2.026 40.110 38.000 0.139 0.000 1.249 51 I HN 0.635 nan 8.210 nan 0.000 0.433 52 A N 4.857 127.708 122.820 0.051 0.000 2.285 52 A HA 0.701 5.022 4.320 0.000 0.000 0.310 52 A C -0.715 176.876 177.584 0.012 0.000 1.266 52 A CA -0.572 51.486 52.037 0.035 0.000 0.832 52 A CB 1.064 20.075 19.000 0.018 0.000 1.163 52 A HN 0.545 nan 8.150 nan 0.000 0.499 53 V N 3.119 123.054 119.914 0.035 0.000 2.350 53 V HA 0.397 4.517 4.120 0.000 0.000 0.276 53 V C 1.281 177.398 176.094 0.039 0.000 1.028 53 V CA 0.357 62.652 62.300 -0.010 0.000 0.860 53 V CB 0.727 32.544 31.823 -0.011 0.000 0.990 53 V HN 1.069 nan 8.190 nan 0.000 0.453 54 A N 4.049 126.899 122.820 0.050 0.000 1.968 54 A HA -0.002 4.318 4.320 0.000 0.000 0.217 54 A C 1.034 178.661 177.584 0.072 0.000 1.169 54 A CA 0.869 52.940 52.037 0.056 0.000 0.638 54 A CB 0.040 19.071 19.000 0.052 0.000 0.812 54 A HN 0.783 nan 8.150 nan 0.000 0.446 55 Q N -0.789 119.079 119.800 0.113 0.000 2.304 55 Q HA 0.603 4.943 4.340 0.000 0.000 0.270 55 Q C -0.740 175.334 176.000 0.123 0.000 1.035 55 Q CA -0.570 55.294 55.803 0.102 0.000 0.781 55 Q CB 1.765 30.553 28.738 0.085 0.000 1.261 55 Q HN 0.388 nan 8.270 nan 0.000 0.444 56 A N 2.567 125.432 122.820 0.074 0.000 2.567 56 A HA 0.556 4.876 4.320 0.000 0.000 0.240 56 A C 0.499 178.061 177.584 -0.036 0.000 1.053 56 A CA 1.140 53.182 52.037 0.008 0.000 0.755 56 A CB -0.263 18.790 19.000 0.088 0.000 0.978 56 A HN 1.045 nan 8.150 nan 0.000 0.507 57 G N 1.498 110.144 108.800 -0.256 0.000 2.317 57 G HA2 0.260 4.220 3.960 0.000 0.000 0.293 57 G HA3 0.260 4.220 3.960 0.000 0.000 0.293 57 G C -1.308 173.436 174.900 -0.261 0.000 1.287 57 G CA -0.913 44.073 45.100 -0.190 0.000 0.850 57 G HN 0.706 nan 8.290 nan 0.000 0.515 58 N N -0.006 118.607 118.700 -0.145 0.000 2.434 58 N HA 0.516 5.256 4.740 0.000 0.000 0.272 58 N C -1.472 173.834 175.510 -0.341 0.000 1.040 58 N CA 0.176 53.176 53.050 -0.083 0.000 0.956 58 N CB 1.117 39.625 38.487 0.034 0.000 1.108 58 N HN 0.362 nan 8.380 nan 0.000 0.481 59 Y N 0.075 120.318 120.300 -0.095 0.000 2.376 59 Y HA 0.185 4.735 4.550 -0.000 0.000 0.340 59 Y C 0.697 176.511 175.900 -0.144 0.000 0.965 59 Y CA -0.894 57.138 58.100 -0.113 0.000 1.078 59 Y CB 1.515 39.901 38.460 -0.124 0.000 1.193 59 Y HN 0.338 nan 8.280 nan 0.000 0.452 60 T N 1.741 116.289 114.554 -0.011 0.000 2.856 60 T HA 0.613 4.963 4.350 0.000 0.000 0.292 60 T C -0.237 174.392 174.700 -0.119 0.000 0.980 60 T CA -0.591 61.461 62.100 -0.079 0.000 1.091 60 T CB 0.572 69.395 68.868 -0.076 0.000 0.936 60 T HN 0.420 nan 8.240 nan 0.000 0.503 61 I N 2.494 122.920 120.570 -0.240 0.000 2.353 61 I HA 0.439 4.609 4.170 0.000 0.000 0.293 61 I C 0.551 176.445 176.117 -0.371 0.000 0.992 61 I CA -0.429 60.647 61.300 -0.372 0.000 1.268 61 I CB 1.629 39.246 38.000 -0.638 0.000 1.387 61 I HN 0.648 nan 8.210 nan 0.000 0.478 62 S N 5.164 120.665 115.700 -0.332 0.000 2.521 62 S HA 0.640 5.110 4.470 0.000 0.000 0.295 62 S C -1.187 173.238 174.600 -0.292 0.000 1.098 62 S CA -0.428 57.607 58.200 -0.276 0.000 0.999 62 S CB 0.724 63.863 63.200 -0.102 0.000 1.034 62 S HN 0.315 nan 8.310 nan 0.000 0.483 63 Y N 1.854 122.168 120.300 0.023 0.000 2.409 63 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 63 Y C 0.389 176.308 175.900 0.032 0.000 1.033 63 Y CA -0.871 57.245 58.100 0.028 0.000 1.094 63 Y CB 1.230 39.652 38.460 -0.064 0.000 1.210 63 Y HN 0.430 nan 8.280 nan 0.000 0.456 64 Q N 2.561 122.478 119.800 0.196 0.000 2.503 64 Q HA 0.626 4.966 4.340 0.000 0.000 0.227 64 Q C -0.702 175.395 176.000 0.162 0.000 1.109 64 Q CA -0.324 55.568 55.803 0.148 0.000 0.922 64 Q CB 1.206 29.989 28.738 0.075 0.000 1.249 64 Q HN 0.768 nan 8.270 nan 0.000 0.530 65 A N 0.965 123.930 122.820 0.242 0.000 2.386 65 A HA 0.994 5.314 4.320 0.000 0.000 0.308 65 A C -0.215 177.614 177.584 0.409 0.000 1.128 65 A CA -0.347 51.858 52.037 0.280 0.000 0.789 65 A CB 1.981 21.017 19.000 0.059 0.000 1.325 65 A HN 0.575 nan 8.150 nan 0.000 0.437 66 G N -1.002 108.086 108.800 0.481 0.000 2.690 66 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 66 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 66 G C -1.110 173.931 174.900 0.236 0.000 1.403 66 G CA 0.172 45.445 45.100 0.288 0.000 0.864 66 G HN 1.285 nan 8.290 nan 0.000 0.480 67 S N -2.000 113.651 115.700 -0.082 0.000 2.579 67 S HA 0.686 5.156 4.470 0.000 0.000 0.272 67 S C 0.415 174.375 174.600 -1.066 0.000 1.141 67 S CA 0.283 58.161 58.200 -0.535 0.000 0.843 67 S CB 1.640 64.684 63.200 -0.260 0.000 1.122 67 S HN 1.529 nan 8.310 nan 0.000 0.468 68 G N 0.796 108.255 108.800 -2.234 0.000 3.651 68 G HA2 0.482 4.442 3.960 0.000 0.000 0.279 68 G HA3 0.482 4.442 3.960 0.000 0.000 0.279 68 G C -0.080 174.390 174.900 -0.716 0.000 1.024 68 G CA 0.373 44.565 45.100 -1.513 0.000 0.813 68 G HN 1.186 nan 8.290 nan 0.000 0.518 69 V N -4.040 115.549 119.914 -0.542 0.000 3.182 69 V HA 0.771 4.891 4.120 0.000 0.000 0.308 69 V C -0.454 175.562 176.094 -0.130 0.000 1.240 69 V CA -0.917 61.270 62.300 -0.188 0.000 1.063 69 V CB 1.368 33.195 31.823 0.007 0.000 1.076 69 V HN -0.124 nan 8.190 nan 0.000 0.446 70 T N 1.597 116.118 114.554 -0.056 0.000 2.806 70 T HA 0.657 5.007 4.350 0.000 0.000 0.290 70 T C 0.795 175.498 174.700 0.004 0.000 0.966 70 T CA 0.871 62.953 62.100 -0.029 0.000 1.060 70 T CB 0.625 69.480 68.868 -0.023 0.000 0.927 70 T HN 2.185 nan 8.240 nan 0.000 0.485 71 G N 2.353 111.161 108.800 0.013 0.000 2.148 71 G HA2 -0.038 3.922 3.960 0.000 0.000 0.157 71 G HA3 -0.038 3.922 3.960 0.000 0.000 0.157 71 G C 0.272 175.203 174.900 0.052 0.000 1.012 71 G CA -0.446 44.672 45.100 0.029 0.000 0.677 71 G HN 1.070 nan 8.290 nan 0.000 0.506 72 G N -0.206 108.645 108.800 0.085 0.000 2.356 72 G HA2 0.659 4.619 3.960 0.000 0.000 0.298 72 G HA3 0.659 4.619 3.960 0.000 0.000 0.298 72 G C -0.276 174.752 174.900 0.213 0.000 1.145 72 G CA 0.434 45.652 45.100 0.197 0.000 0.850 72 G HN 0.860 nan 8.290 nan 0.000 0.487 73 S N 0.454 116.318 115.700 0.273 0.000 2.540 73 S HA 0.445 4.915 4.470 0.000 0.000 0.275 73 S C -0.536 174.137 174.600 0.121 0.000 1.123 73 S CA -0.467 57.798 58.200 0.109 0.000 0.907 73 S CB 1.551 64.787 63.200 0.060 0.000 1.081 73 S HN 0.545 nan 8.310 nan 0.000 0.476 74 I N 2.180 122.580 120.570 -0.283 0.000 2.304 74 I HA 0.314 4.484 4.170 0.000 0.000 0.291 74 I C 0.372 176.416 176.117 -0.123 0.000 1.018 74 I CA -0.287 60.741 61.300 -0.454 0.000 1.260 74 I CB 0.953 38.173 38.000 -1.300 0.000 1.390 74 I HN 0.604 nan 8.210 nan 0.000 0.475 75 E N 6.755 126.985 120.200 0.049 0.000 2.130 75 E HA 0.269 4.619 4.350 0.000 0.000 0.284 75 E C -1.187 175.505 176.600 0.152 0.000 1.018 75 E CA -0.481 56.003 56.400 0.140 0.000 0.817 75 E CB 0.998 30.830 29.700 0.221 0.000 1.078 75 E HN 0.469 nan 8.360 nan 0.000 0.396 79 N N 3.299 121.923 118.700 -0.126 0.000 2.442 79 N HA 0.243 4.983 4.740 0.000 0.000 0.265 79 N C -0.643 174.737 175.510 -0.218 0.000 1.138 79 N CA 0.132 52.825 53.050 -0.594 0.000 0.956 79 N CB 1.030 38.827 38.487 -1.150 0.000 1.067 79 N HN 0.796 nan 8.380 nan 0.000 0.474 80 E N 2.614 122.713 120.200 -0.168 0.000 2.220 80 E HA 0.165 4.515 4.350 0.000 0.000 0.256 80 E C -0.809 175.737 176.600 -0.089 0.000 0.881 80 E CA -0.607 55.760 56.400 -0.056 0.000 0.766 80 E CB 0.535 30.246 29.700 0.017 0.000 1.187 80 E HN 0.569 nan 8.360 nan 0.000 0.419 81 N N 2.475 121.125 118.700 -0.084 0.000 2.686 81 N HA -0.284 4.456 4.740 0.000 0.000 0.261 81 N C 0.622 176.062 175.510 -0.118 0.000 1.001 81 N CA 0.549 53.548 53.050 -0.085 0.000 0.764 81 N CB -0.633 37.826 38.487 -0.047 0.000 0.898 81 N HN 0.980 nan 8.380 nan 0.000 0.544 82 G N -1.582 107.107 108.800 -0.185 0.000 2.157 82 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 82 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 82 G C -0.053 174.701 174.900 -0.242 0.000 0.979 82 G CA 0.298 45.277 45.100 -0.202 0.000 0.650 82 G HN 0.736 nan 8.290 nan 0.000 0.529 83 S N -1.023 114.517 115.700 -0.267 0.000 2.536 83 S HA 0.620 5.090 4.470 0.000 0.000 0.287 83 S C -0.554 173.872 174.600 -0.290 0.000 1.101 83 S CA -0.681 57.378 58.200 -0.235 0.000 0.950 83 S CB 0.775 63.920 63.200 -0.092 0.000 1.056 83 S HN 0.415 nan 8.310 nan 0.000 0.481 84 W N 3.143 124.415 121.300 -0.048 0.000 2.303 84 W HA 0.519 5.179 4.660 -0.000 0.000 0.318 84 W C 0.446 176.949 176.519 -0.025 0.000 1.362 84 W CA -0.417 56.895 57.345 -0.054 0.000 1.234 84 W CB 0.577 29.968 29.460 -0.115 0.000 1.248 84 W HN 0.755 nan 8.180 nan 0.000 0.546 85 A N 3.432 126.410 122.820 0.262 0.000 2.287 85 A HA 0.480 4.800 4.320 0.000 0.000 0.317 85 A C -0.219 177.484 177.584 0.199 0.000 1.220 85 A CA -0.628 51.516 52.037 0.178 0.000 0.835 85 A CB 1.049 20.129 19.000 0.133 0.000 1.180 85 A HN 0.436 nan 8.150 nan 0.000 0.500 86 S N 1.758 117.551 115.700 0.155 0.000 2.531 86 S HA 0.253 4.723 4.470 0.000 0.000 0.279 86 S C 0.815 175.514 174.600 0.166 0.000 1.305 86 S CA -0.180 58.112 58.200 0.153 0.000 1.058 86 S CB 0.319 63.589 63.200 0.116 0.000 0.899 86 S HN 0.634 nan 8.310 nan 0.000 0.493 87 K N 2.407 122.936 120.400 0.215 0.000 2.266 87 K HA 0.205 4.525 4.320 0.000 0.000 0.209 87 K C 0.763 177.443 176.600 0.134 0.000 1.065 87 K CA 0.838 57.240 56.287 0.192 0.000 0.946 87 K CB -0.582 32.076 32.500 0.263 0.000 1.069 87 K HN 0.803 nan 8.250 nan 0.000 0.472 88 T N -1.399 113.251 114.554 0.161 0.000 2.900 88 T HA 0.641 4.991 4.350 0.000 0.000 0.303 88 T C -0.816 173.964 174.700 0.133 0.000 1.142 88 T CA -0.807 61.356 62.100 0.105 0.000 1.007 88 T CB 2.091 70.983 68.868 0.041 0.000 1.156 88 T HN -0.187 nan 8.240 nan 0.000 0.490 89 V N 2.096 122.065 119.914 0.092 0.000 2.525 89 V HA 0.657 4.777 4.120 0.000 0.000 0.299 89 V C -0.399 175.726 176.094 0.052 0.000 1.034 89 V CA -0.620 61.727 62.300 0.079 0.000 0.863 89 V CB 1.925 33.793 31.823 0.074 0.000 0.999 89 V HN 1.179 nan 8.190 nan 0.000 0.423 90 T N 3.943 118.511 114.554 0.023 0.000 2.840 90 T HA 0.657 5.007 4.350 0.000 0.000 0.287 90 T C 0.140 174.815 174.700 -0.041 0.000 0.991 90 T CA -0.293 61.814 62.100 0.010 0.000 0.964 90 T CB 1.644 70.558 68.868 0.077 0.000 0.954 90 T HN 0.920 nan 8.240 nan 0.000 0.438 91 A N 3.058 125.873 122.820 -0.009 0.000 2.477 91 A HA 0.550 4.870 4.320 0.000 0.000 0.246 91 A C 0.182 177.752 177.584 -0.023 0.000 1.078 91 A CA -0.338 51.696 52.037 -0.006 0.000 0.770 91 A CB 0.145 19.149 19.000 0.007 0.000 1.011 91 A HN 0.700 nan 8.150 nan 0.000 0.494 92 V N 5.356 125.262 119.914 -0.015 0.000 2.370 92 V HA 0.295 4.415 4.120 0.000 0.000 0.279 92 V C -2.059 174.030 176.094 -0.008 0.000 1.029 92 V CA -1.359 60.930 62.300 -0.018 0.000 0.870 92 V CB 1.112 32.940 31.823 0.008 0.000 0.984 92 V HN 0.832 nan 8.190 nan 0.000 0.451 93 P HA 0.062 nan 4.420 nan 0.000 0.266 93 P C -0.393 176.866 177.300 -0.068 0.000 1.195 93 P CA -0.113 62.970 63.100 -0.029 0.000 0.768 93 P CB 0.325 32.016 31.700 -0.015 0.000 0.838 94 N N 2.457 121.099 118.700 -0.097 0.000 2.719 94 N HA 0.040 4.780 4.740 0.000 0.000 0.243 94 N C -0.245 175.175 175.510 -0.149 0.000 1.104 94 N CA 0.133 53.082 53.050 -0.169 0.000 0.981 94 N CB -0.154 38.233 38.487 -0.166 0.000 1.290 94 N HN 0.293 nan 8.380 nan 0.000 0.513 95 Q N 1.750 121.458 119.800 -0.152 0.000 2.115 95 Q HA 0.325 4.665 4.340 0.000 0.000 0.249 95 Q C -0.277 175.640 176.000 -0.140 0.000 0.830 95 Q CA -0.484 55.249 55.803 -0.116 0.000 1.104 95 Q CB 0.816 29.513 28.738 -0.068 0.000 1.207 95 Q HN 0.697 nan 8.270 nan 0.000 0.464 96 G N -0.005 108.661 108.800 -0.223 0.000 3.055 96 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 96 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 96 G C -0.248 174.540 174.900 -0.186 0.000 1.087 96 G CA -0.812 44.160 45.100 -0.215 0.000 0.779 96 G HN 0.414 nan 8.290 nan 0.000 0.599 97 W N 0.247 121.512 121.300 -0.057 0.000 2.321 97 W HA -0.047 4.613 4.660 -0.000 0.000 0.306 97 W C 1.956 178.438 176.519 -0.061 0.000 1.217 97 W CA 1.440 58.770 57.345 -0.025 0.000 1.257 97 W CB 0.089 29.509 29.460 -0.066 0.000 1.145 97 W HN 0.594 nan 8.180 nan 0.000 0.509 98 D N -1.134 119.300 120.400 0.058 0.000 2.339 98 D HA -0.038 4.602 4.640 0.000 0.000 0.217 98 D C 0.126 176.012 176.300 -0.689 0.000 1.050 98 D CA 0.547 54.392 54.000 -0.259 0.000 0.856 98 D CB -0.480 40.299 40.800 -0.035 0.000 0.922 98 D HN 0.022 nan 8.370 nan 0.000 0.518 99 N N 1.150 119.592 118.700 -0.430 0.000 2.918 99 N HA 0.015 4.755 4.740 0.000 0.000 0.247 99 N C -1.198 174.190 175.510 -0.204 0.000 1.117 99 N CA -0.373 52.498 53.050 -0.298 0.000 1.005 99 N CB -0.435 37.972 38.487 -0.133 0.000 1.297 99 N HN -0.267 nan 8.380 nan 0.000 0.513 100 F N 1.464 121.470 119.950 0.092 0.000 2.467 100 F HA 0.363 4.889 4.527 -0.000 0.000 0.362 100 F C 0.891 176.731 175.800 0.068 0.000 1.090 100 F CA -0.216 57.841 58.000 0.095 0.000 1.202 100 F CB 0.636 39.698 39.000 0.103 0.000 1.113 100 F HN 0.170 nan 8.300 nan 0.000 0.541 101 Q N 4.074 124.023 119.800 0.250 0.000 2.421 101 Q HA 0.383 4.723 4.340 0.000 0.000 0.280 101 Q C -2.742 173.339 176.000 0.135 0.000 1.085 101 Q CA -2.294 53.597 55.803 0.147 0.000 0.807 101 Q CB 2.421 31.212 28.738 0.089 0.000 1.405 101 Q HN 0.232 nan 8.270 nan 0.000 0.419 102 P HA 0.124 nan 4.420 nan 0.000 0.267 102 P C -0.754 176.592 177.300 0.076 0.000 1.205 102 P CA -0.243 62.905 63.100 0.080 0.000 0.765 102 P CB 0.446 32.175 31.700 0.048 0.000 0.828 103 L N 3.533 124.813 121.223 0.096 0.000 2.404 103 L HA 0.433 4.773 4.340 0.000 0.000 0.272 103 L C -0.441 176.475 176.870 0.077 0.000 0.980 103 L CA -0.815 54.088 54.840 0.105 0.000 0.836 103 L CB 1.281 43.434 42.059 0.157 0.000 1.238 103 L HN 0.179 nan 8.230 nan 0.000 0.408 104 N N 3.031 121.749 118.700 0.029 0.000 2.434 104 N HA 0.112 4.852 4.740 0.000 0.000 0.268 104 N C 0.876 176.382 175.510 -0.007 0.000 1.256 104 N CA 0.978 54.016 53.050 -0.020 0.000 0.914 104 N CB 1.477 39.956 38.487 -0.014 0.000 1.088 104 N HN 0.892 nan 8.380 nan 0.000 0.478 105 G N 1.583 110.308 108.800 -0.126 0.000 3.088 105 G HA2 0.393 4.353 3.960 0.000 0.000 0.217 105 G HA3 0.393 4.353 3.960 0.000 0.000 0.217 105 G C 0.778 175.608 174.900 -0.118 0.000 1.159 105 G CA 0.401 45.438 45.100 -0.104 0.000 0.760 105 G HN 0.974 nan 8.290 nan 0.000 0.550 106 G N -0.101 108.632 108.800 -0.111 0.000 2.527 106 G HA2 0.159 4.119 3.960 0.000 0.000 0.227 106 G HA3 0.159 4.119 3.960 0.000 0.000 0.227 106 G C 0.035 174.851 174.900 -0.139 0.000 1.291 106 G CA 0.254 45.297 45.100 -0.095 0.000 0.904 106 G HN 1.629 nan 8.290 nan 0.000 0.577 107 S N -2.090 113.543 115.700 -0.113 0.000 2.595 107 S HA 0.817 5.287 4.470 0.000 0.000 0.281 107 S C -0.947 173.596 174.600 -0.094 0.000 1.117 107 S CA 0.089 58.224 58.200 -0.108 0.000 0.873 107 S CB 2.209 65.376 63.200 -0.055 0.000 1.108 107 S HN 2.289 nan 8.310 nan 0.000 0.477 108 V N 2.226 122.095 119.914 -0.073 0.000 2.668 108 V HA 0.536 4.656 4.120 0.000 0.000 0.304 108 V C -1.813 174.340 176.094 0.097 0.000 1.071 108 V CA -0.806 61.488 62.300 -0.011 0.000 0.894 108 V CB 1.680 33.431 31.823 -0.121 0.000 1.008 108 V HN 1.007 nan 8.190 nan 0.000 0.425 109 Y N 6.933 127.256 120.300 0.038 0.000 2.402 109 Y HA 0.655 5.205 4.550 0.000 0.000 0.333 109 Y C -0.611 175.324 175.900 0.058 0.000 1.076 109 Y CA 0.066 58.206 58.100 0.068 0.000 1.299 109 Y CB 0.875 39.361 38.460 0.042 0.000 1.197 109 Y HN 0.624 nan 8.280 nan 0.000 0.517 110 L N 6.223 127.089 121.223 -0.595 0.000 2.385 110 L HA 0.432 4.773 4.340 0.000 0.000 0.273 110 L C -0.106 176.451 176.870 -0.521 0.000 0.990 110 L CA -1.001 53.551 54.840 -0.479 0.000 0.821 110 L CB 2.157 43.933 42.059 -0.472 0.000 1.279 110 L HN 0.712 nan 8.230 nan 0.000 0.412 111 S N 1.653 117.302 115.700 -0.084 0.000 2.600 111 S HA 0.590 5.060 4.470 0.000 0.000 0.265 111 S C 0.294 175.008 174.600 0.191 0.000 1.325 111 S CA -0.643 57.622 58.200 0.110 0.000 1.002 111 S CB 1.291 64.635 63.200 0.240 0.000 0.921 111 S HN 0.703 nan 8.310 nan 0.000 0.554 112 A N 1.346 124.237 122.820 0.119 0.000 2.511 112 A HA 0.628 4.948 4.320 0.000 0.000 0.242 112 A C 1.111 178.732 177.584 0.063 0.000 1.069 112 A CA 0.371 52.465 52.037 0.095 0.000 0.763 112 A CB -1.081 17.958 19.000 0.066 0.000 1.001 112 A HN 2.295 nan 8.150 nan 0.000 0.498 113 G N 0.513 109.331 108.800 0.031 0.000 2.298 113 G HA2 0.262 4.222 3.960 0.000 0.000 0.309 113 G HA3 0.262 4.222 3.960 0.000 0.000 0.309 113 G C -0.369 174.454 174.900 -0.128 0.000 1.279 113 G CA -0.261 44.799 45.100 -0.067 0.000 1.042 113 G HN 1.117 nan 8.290 nan 0.000 0.480 114 T N 1.058 115.481 114.554 -0.218 0.000 2.806 114 T HA 0.671 5.021 4.350 0.000 0.000 0.290 114 T C -0.482 173.989 174.700 -0.380 0.000 0.966 114 T CA 0.179 62.176 62.100 -0.171 0.000 1.060 114 T CB 0.881 69.695 68.868 -0.090 0.000 0.927 114 T HN 0.604 nan 8.240 nan 0.000 0.485 115 H N 1.172 120.259 119.070 0.028 0.000 2.637 115 H HA 0.406 4.962 4.556 0.000 0.000 0.363 115 H C -0.420 174.957 175.328 0.082 0.000 1.131 115 H CA -0.977 55.096 56.048 0.042 0.000 1.183 115 H CB 1.179 30.977 29.762 0.059 0.000 1.637 115 H HN 0.268 nan 8.280 nan 0.000 0.531 116 Q N 1.872 121.781 119.800 0.181 0.000 2.256 116 Q HA 0.391 4.731 4.340 0.000 0.000 0.254 116 Q C -0.583 175.643 176.000 0.376 0.000 0.916 116 Q CA -0.591 55.351 55.803 0.231 0.000 0.932 116 Q CB 2.354 31.156 28.738 0.106 0.000 1.207 116 Q HN 0.329 nan 8.270 nan 0.000 0.426 117 V N 2.763 122.926 119.914 0.415 0.000 2.555 117 V HA 0.538 4.658 4.120 0.000 0.000 0.302 117 V C -0.141 176.038 176.094 0.143 0.000 1.038 117 V CA -0.853 61.587 62.300 0.233 0.000 0.887 117 V CB 2.263 34.105 31.823 0.031 0.000 0.991 117 V HN 0.650 nan 8.190 nan 0.000 0.434 118 R N 4.171 124.522 120.500 -0.248 0.000 2.534 118 R HA 0.677 5.017 4.340 0.000 0.000 0.301 118 R C -1.735 174.369 176.300 -0.326 0.000 0.961 118 R CA -0.653 55.158 56.100 -0.482 0.000 0.871 118 R CB 1.354 30.827 30.300 -1.377 0.000 1.170 118 R HN 0.709 nan 8.270 nan 0.000 0.446 119 L N 4.369 125.552 121.223 -0.068 0.000 2.282 119 L HA 0.419 4.759 4.340 0.000 0.000 0.288 119 L C -0.513 176.507 176.870 0.249 0.000 1.033 119 L CA -0.894 53.961 54.840 0.026 0.000 0.807 119 L CB 1.304 43.408 42.059 0.075 0.000 1.209 119 L HN 0.687 nan 8.230 nan 0.000 0.423 120 H N 1.986 121.141 119.070 0.141 0.000 2.637 120 H HA 0.491 5.047 4.556 0.000 0.000 0.363 120 H C -0.011 175.508 175.328 0.318 0.000 1.131 120 H CA -0.588 55.559 56.048 0.165 0.000 1.183 120 H CB 2.146 31.910 29.762 0.003 0.000 1.637 120 H HN 0.586 nan 8.280 nan 0.000 0.531 121 G N 2.576 111.226 108.800 -0.249 0.000 2.605 121 G HA2 0.421 4.382 3.960 0.000 0.000 0.301 121 G HA3 0.421 4.382 3.960 0.000 0.000 0.301 121 G C 0.414 174.992 174.900 -0.537 0.000 0.881 121 G CA 0.145 45.070 45.100 -0.291 0.000 1.553 121 G HN 0.830 nan 8.290 nan 0.000 0.483 122 A N 2.437 125.115 122.820 -0.236 0.000 2.267 122 A HA 0.560 4.880 4.320 0.000 0.000 0.213 122 A C 1.592 179.149 177.584 -0.045 0.000 1.192 122 A CA 0.657 52.590 52.037 -0.173 0.000 0.851 122 A CB 0.146 19.157 19.000 0.019 0.000 0.881 122 A HN 0.786 nan 8.150 nan 0.000 0.494 123 G N -0.643 108.148 108.800 -0.016 0.000 2.553 123 G HA2 0.334 4.294 3.960 0.000 0.000 0.278 123 G HA3 0.334 4.294 3.960 0.000 0.000 0.278 123 G C 1.107 175.995 174.900 -0.021 0.000 1.349 123 G CA 0.530 45.636 45.100 0.010 0.000 1.037 123 G HN 0.581 nan 8.290 nan 0.000 0.508 124 S N -1.292 114.405 115.700 -0.004 0.000 2.486 124 S HA 0.044 4.514 4.470 0.000 0.000 0.220 124 S C 0.957 175.545 174.600 -0.020 0.000 1.011 124 S CA -0.136 58.060 58.200 -0.007 0.000 0.921 124 S CB -0.155 63.050 63.200 0.009 0.000 0.785 124 S HN 0.491 nan 8.310 nan 0.000 0.517 125 N N 2.061 120.751 118.700 -0.017 0.000 2.530 125 N HA 0.177 4.918 4.740 0.000 0.000 0.273 125 N C 0.146 175.586 175.510 -0.117 0.000 1.173 125 N CA -0.091 52.953 53.050 -0.010 0.000 0.967 125 N CB 0.676 39.195 38.487 0.054 0.000 1.109 125 N HN 0.104 nan 8.380 nan 0.000 0.453 126 N N 1.564 120.175 118.700 -0.149 0.000 2.205 126 N HA -0.135 4.605 4.740 0.000 0.000 0.186 126 N C -0.482 174.514 175.510 -0.857 0.000 1.015 126 N CA 1.155 53.893 53.050 -0.521 0.000 0.862 126 N CB -0.008 38.226 38.487 -0.423 0.000 0.986 126 N HN 0.507 nan 8.380 nan 0.000 0.429 127 W N 0.319 121.464 121.300 -0.259 0.000 2.573 127 W HA 0.412 5.072 4.660 0.000 0.000 0.326 127 W C 1.202 177.700 176.519 -0.035 0.000 1.049 127 W CA -0.791 56.442 57.345 -0.187 0.000 1.220 127 W CB 1.300 30.755 29.460 -0.009 0.000 1.373 127 W HN -0.189 nan 8.180 nan 0.000 0.507 128 Q N 1.952 121.794 119.800 0.070 0.000 2.596 128 Q HA 0.295 4.635 4.340 0.000 0.000 0.190 128 Q C -0.045 176.070 176.000 0.192 0.000 0.905 128 Q CA 0.864 56.609 55.803 -0.097 0.000 0.846 128 Q CB 0.725 29.037 28.738 -0.710 0.000 1.117 128 Q HN 0.653 nan 8.270 nan 0.000 0.630 129 W N -0.192 121.321 121.300 0.354 0.000 3.059 129 W HA 0.519 5.179 4.660 0.000 0.000 0.329 129 W C -1.299 175.467 176.519 0.413 0.000 1.246 129 W CA -0.764 56.812 57.345 0.385 0.000 1.190 129 W CB 0.115 29.656 29.460 0.134 0.000 1.423 129 W HN -0.052 nan 8.180 nan 0.000 0.571 130 N N 1.066 120.271 118.700 0.840 0.000 2.404 130 N HA 0.767 5.507 4.740 0.000 0.000 0.297 130 N C -1.606 174.336 175.510 0.719 0.000 1.163 130 N CA -0.669 52.825 53.050 0.741 0.000 0.864 130 N CB 2.272 41.264 38.487 0.840 0.000 1.247 130 N HN 0.484 nan 8.380 nan 0.000 0.510 131 L N 0.624 122.139 121.223 0.487 0.000 2.493 131 L HA 0.380 4.720 4.340 0.000 0.000 0.265 131 L C 0.239 177.049 176.870 -0.100 0.000 0.954 131 L CA -0.348 54.613 54.840 0.200 0.000 0.844 131 L CB 2.024 44.275 42.059 0.320 0.000 1.302 131 L HN 0.466 nan 8.230 nan 0.000 0.405 132 D N 2.476 122.625 120.400 -0.420 0.000 2.290 132 D HA 0.114 4.754 4.640 0.000 0.000 0.224 132 D C -0.208 176.017 176.300 -0.125 0.000 0.967 132 D CA 1.283 54.997 54.000 -0.477 0.000 0.893 132 D CB 0.588 40.945 40.800 -0.739 0.000 1.037 132 D HN 0.657 nan 8.370 nan 0.000 0.477 133 K N -1.527 118.851 120.400 -0.038 0.000 2.615 133 K HA 0.401 4.721 4.320 0.000 0.000 0.291 133 K C -1.406 175.280 176.600 0.143 0.000 1.017 133 K CA -0.940 55.347 56.287 -0.000 0.000 0.882 133 K CB 1.191 33.644 32.500 -0.078 0.000 1.522 133 K HN 0.052 nan 8.250 nan 0.000 0.412 134 F N -1.665 118.256 119.950 -0.048 0.000 2.643 134 F HA 0.771 5.299 4.527 0.000 0.000 0.314 134 F C -1.446 174.303 175.800 -0.085 0.000 1.096 134 F CA -0.704 57.265 58.000 -0.052 0.000 0.953 134 F CB 2.408 41.416 39.000 0.013 0.000 1.345 134 F HN 0.465 nan 8.300 nan 0.000 0.468 135 T N 2.699 117.286 114.554 0.053 0.000 2.952 135 T HA 0.619 4.969 4.350 0.000 0.000 0.305 135 T C -1.167 173.545 174.700 0.020 0.000 1.064 135 T CA -0.571 61.510 62.100 -0.031 0.000 1.008 135 T CB 1.797 70.638 68.868 -0.045 0.000 1.078 135 T HN 0.665 nan 8.240 nan 0.000 0.459 136 L N 2.498 123.736 121.223 0.026 0.000 2.313 136 L HA 0.699 5.039 4.340 0.000 0.000 0.283 136 L C -0.194 176.759 176.870 0.139 0.000 1.013 136 L CA -0.596 54.277 54.840 0.055 0.000 0.816 136 L CB 1.808 43.863 42.059 -0.007 0.000 1.236 136 L HN 0.619 nan 8.230 nan 0.000 0.419 137 S N 1.738 117.544 115.700 0.177 0.000 2.557 137 S HA 0.453 4.923 4.470 0.000 0.000 0.291 137 S C -0.539 174.082 174.600 0.035 0.000 1.116 137 S CA -0.901 57.377 58.200 0.130 0.000 0.992 137 S CB 1.853 65.068 63.200 0.024 0.000 1.028 137 S HN 0.528 nan 8.310 nan 0.000 0.484 138 N N 0.000 118.639 118.700 -0.101 0.000 1.763 138 N HA 0.000 4.740 4.740 0.000 0.000 0.220 138 N CA 0.000 52.816 53.050 -0.390 0.000 0.885 138 N CB 0.000 38.222 38.487 -0.442 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667