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 2ow8_1_j DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.545 176.600 -0.092 0.000 1.382 2 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 2 E CB 0.000 29.538 29.700 -0.270 0.000 0.812 3 Q N 0.202 119.895 119.800 -0.177 0.000 3.673 3 Q HA 0.033 4.373 4.340 0.000 0.000 0.121 3 Q C -2.358 173.598 176.000 -0.074 0.000 0.935 3 Q CA -0.048 55.763 55.803 0.014 0.000 1.349 3 Q CB -0.671 28.078 28.738 0.019 0.000 0.980 3 Q HN 0.255 nan 8.270 nan 0.000 0.618 4 Y N 3.268 123.703 120.300 0.226 0.000 2.331 4 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 4 Y C -0.053 176.001 175.900 0.256 0.000 0.992 4 Y CA -0.814 57.442 58.100 0.259 0.000 1.121 4 Y CB 0.769 39.447 38.460 0.362 0.000 1.184 4 Y HN 0.478 nan 8.280 nan 0.000 0.469 5 Y N 1.022 121.377 120.300 0.091 0.000 2.488 5 Y HA 0.951 5.501 4.550 0.000 0.000 0.325 5 Y C -0.417 175.388 175.900 -0.158 0.000 1.204 5 Y CA -2.554 55.446 58.100 -0.166 0.000 1.229 5 Y CB 1.795 40.148 38.460 -0.179 0.000 1.274 5 Y HN 0.695 nan 8.280 nan 0.000 0.493 6 G N 1.390 109.701 108.800 -0.814 0.000 2.734 6 G HA2 0.477 4.437 3.960 0.000 0.000 0.293 6 G HA3 0.477 4.437 3.960 0.000 0.000 0.293 6 G C -0.714 173.797 174.900 -0.648 0.000 1.422 6 G CA -0.271 44.413 45.100 -0.694 0.000 1.177 6 G HN 1.036 nan 8.290 nan 0.000 0.565 7 T N -0.793 113.426 114.554 -0.559 0.000 3.160 7 T HA 0.791 5.141 4.350 0.000 0.000 0.251 7 T C 0.980 175.580 174.700 -0.166 0.000 1.088 7 T CA -0.096 61.811 62.100 -0.321 0.000 1.119 7 T CB 1.027 69.743 68.868 -0.254 0.000 2.590 7 T HN 2.260 nan 8.240 nan 0.000 0.482 8 G N 0.938 109.676 108.800 -0.103 0.000 2.328 8 G HA2 0.126 4.086 3.960 0.000 0.000 0.244 8 G HA3 0.126 4.086 3.960 0.000 0.000 0.244 8 G C -0.718 174.166 174.900 -0.027 0.000 1.317 8 G CA -1.013 44.053 45.100 -0.057 0.000 1.261 8 G HN 0.667 nan 8.290 nan 0.000 0.648 9 R N 1.332 121.821 120.500 -0.019 0.000 2.275 9 R HA 0.771 5.111 4.340 0.000 0.000 0.326 9 R C 0.289 176.589 176.300 -0.000 0.000 0.973 9 R CA -0.629 55.470 56.100 -0.003 0.000 0.854 9 R CB 1.710 32.011 30.300 0.003 0.000 1.156 9 R HN 0.472 nan 8.270 nan 0.000 0.487 10 R N 1.391 121.893 120.500 0.003 0.000 2.752 10 R HA 0.077 4.417 4.340 0.000 0.000 0.277 10 R C -1.186 175.118 176.300 0.007 0.000 1.024 10 R CA -0.981 55.120 56.100 0.003 0.000 0.866 10 R CB 1.035 31.332 30.300 -0.005 0.000 1.278 10 R HN 0.318 nan 8.270 nan 0.000 0.473 11 K N 2.041 122.444 120.400 0.005 0.000 3.777 11 K HA -0.208 4.112 4.320 0.000 0.000 0.276 11 K C -0.985 175.623 176.600 0.012 0.000 0.877 11 K CA 1.635 57.927 56.287 0.007 0.000 0.724 11 K CB -1.415 31.088 32.500 0.006 0.000 1.589 11 K HN 0.705 nan 8.250 nan 0.000 0.444 12 E N -2.391 117.817 120.200 0.013 0.000 2.257 12 E HA -0.231 4.119 4.350 0.000 0.000 0.224 12 E C -0.405 176.207 176.600 0.020 0.000 1.286 12 E CA 1.518 57.928 56.400 0.016 0.000 0.716 12 E CB -1.281 28.427 29.700 0.014 0.000 1.159 12 E HN 0.729 nan 8.360 nan 0.000 0.367 13 A N -1.206 121.628 122.820 0.023 0.000 2.547 13 A HA 0.631 4.951 4.320 0.000 0.000 0.298 13 A C -0.752 176.852 177.584 0.033 0.000 1.062 13 A CA -0.494 51.563 52.037 0.032 0.000 0.748 13 A CB 1.392 20.415 19.000 0.037 0.000 1.288 13 A HN 0.153 nan 8.150 nan 0.000 0.396 14 V N 0.186 120.124 119.914 0.040 0.000 3.126 14 V HA 0.985 5.105 4.120 0.000 0.000 0.314 14 V C 0.268 176.393 176.094 0.051 0.000 1.138 14 V CA -0.187 62.134 62.300 0.035 0.000 1.034 14 V CB 2.096 33.935 31.823 0.027 0.000 1.075 14 V HN 1.930 nan 8.190 nan 0.000 0.442 15 A N 1.784 124.627 122.820 0.038 0.000 2.455 15 A HA 0.860 5.180 4.320 0.000 0.000 0.300 15 A C -1.000 176.605 177.584 0.035 0.000 1.040 15 A CA -0.760 51.309 52.037 0.053 0.000 0.697 15 A CB 1.780 20.813 19.000 0.054 0.000 1.265 15 A HN 0.600 nan 8.150 nan 0.000 0.407 16 R N 1.211 121.759 120.500 0.080 0.000 2.295 16 R HA 0.656 4.996 4.340 0.000 0.000 0.324 16 R C -1.159 175.243 176.300 0.171 0.000 0.968 16 R CA -0.294 55.868 56.100 0.105 0.000 0.837 16 R CB 1.414 31.838 30.300 0.206 0.000 1.133 16 R HN 0.520 nan 8.270 nan 0.000 0.450 17 V N 3.615 123.571 119.914 0.070 0.000 3.049 17 V HA 0.575 4.695 4.120 0.000 0.000 0.309 17 V C -1.064 175.063 176.094 0.055 0.000 1.148 17 V CA -0.868 61.536 62.300 0.174 0.000 0.990 17 V CB 2.419 34.280 31.823 0.063 0.000 1.039 17 V HN 0.473 nan 8.190 nan 0.000 0.430 18 F N 2.436 122.458 119.950 0.121 0.000 2.547 18 F HA 0.690 5.217 4.527 0.000 0.000 0.316 18 F C -0.323 175.594 175.800 0.196 0.000 1.121 18 F CA -0.738 57.359 58.000 0.162 0.000 0.911 18 F CB 1.810 40.904 39.000 0.156 0.000 1.179 18 F HN 0.127 nan 8.300 nan 0.000 0.443 19 L N 4.266 125.718 121.223 0.381 0.000 2.305 19 L HA 0.714 5.054 4.340 0.000 0.000 0.284 19 L C -0.339 176.771 176.870 0.400 0.000 1.013 19 L CA -0.699 54.421 54.840 0.467 0.000 0.819 19 L CB 1.762 44.097 42.059 0.461 0.000 1.227 19 L HN 0.533 nan 8.230 nan 0.000 0.417 20 R N 3.586 123.987 120.500 -0.166 0.000 2.774 20 R HA 0.615 4.955 4.340 0.000 0.000 0.272 20 R C -2.668 172.597 176.300 -1.726 0.000 1.000 20 R CA -2.175 53.398 56.100 -0.878 0.000 0.906 20 R CB 2.086 32.233 30.300 -0.256 0.000 1.227 20 R HN 0.116 nan 8.270 nan 0.000 0.468 21 P HA 0.280 nan 4.420 nan 0.000 0.272 21 P C -0.437 176.618 177.300 -0.409 0.000 1.248 21 P CA 0.535 63.050 63.100 -0.975 0.000 0.799 21 P CB 0.407 31.786 31.700 -0.534 0.000 0.997 22 G N -0.287 108.396 108.800 -0.194 0.000 2.728 22 G HA2 -0.210 3.750 3.960 0.000 0.000 0.294 22 G HA3 -0.210 3.750 3.960 0.000 0.000 0.294 22 G C -0.364 174.510 174.900 -0.042 0.000 1.342 22 G CA -0.495 44.549 45.100 -0.092 0.000 0.866 22 G HN 0.706 nan 8.290 nan 0.000 0.534 23 N N 1.073 119.762 118.700 -0.017 0.000 2.396 23 N HA 0.398 5.138 4.740 0.000 0.000 0.287 23 N C 1.222 176.741 175.510 0.015 0.000 1.316 23 N CA 1.279 54.331 53.050 0.003 0.000 0.972 23 N CB -0.073 38.417 38.487 0.005 0.000 1.341 23 N HN 1.413 nan 8.380 nan 0.000 0.487 24 G N 3.931 112.748 108.800 0.028 0.000 2.577 24 G HA2 -0.133 3.827 3.960 0.000 0.000 0.290 24 G HA3 -0.133 3.827 3.960 0.000 0.000 0.290 24 G C 0.004 174.914 174.900 0.016 0.000 0.703 24 G CA -0.143 44.983 45.100 0.043 0.000 2.032 24 G HN 0.566 nan 8.290 nan 0.000 0.508 25 K N 1.792 122.212 120.400 0.034 0.000 2.402 25 K HA 0.106 4.426 4.320 0.000 0.000 0.285 25 K C 0.555 177.111 176.600 -0.072 0.000 1.054 25 K CA -0.454 55.833 56.287 -0.000 0.000 1.001 25 K CB 1.752 34.285 32.500 0.055 0.000 0.946 25 K HN 0.283 nan 8.250 nan 0.000 0.473 26 V N 3.814 123.667 119.914 -0.101 0.000 2.673 26 V HA 0.028 4.148 4.120 0.000 0.000 0.303 26 V C -0.447 175.542 176.094 -0.175 0.000 1.046 26 V CA 0.820 63.035 62.300 -0.142 0.000 1.126 26 V CB 0.714 32.425 31.823 -0.187 0.000 0.934 26 V HN 0.772 nan 8.190 nan 0.000 0.487 27 T N 5.978 120.411 114.554 -0.201 0.000 3.186 27 T HA 0.391 4.741 4.350 0.000 0.000 0.320 27 T C -0.885 173.749 174.700 -0.110 0.000 0.955 27 T CA -0.308 61.622 62.100 -0.284 0.000 1.030 27 T CB 1.154 69.521 68.868 -0.835 0.000 1.013 27 T HN 0.607 nan 8.240 nan 0.000 0.454 28 V N 4.419 124.327 119.914 -0.010 0.000 2.326 28 V HA 0.486 4.606 4.120 0.000 0.000 0.281 28 V C 0.825 177.085 176.094 0.277 0.000 1.015 28 V CA -0.470 61.867 62.300 0.061 0.000 0.823 28 V CB 0.702 32.393 31.823 -0.221 0.000 1.009 28 V HN 0.998 nan 8.190 nan 0.000 0.436 29 N N 4.333 123.162 118.700 0.215 0.000 3.834 29 N HA -0.200 4.540 4.740 0.000 0.000 0.233 29 N C 1.291 176.847 175.510 0.077 0.000 0.206 29 N CA 2.346 55.472 53.050 0.127 0.000 3.376 29 N CB -1.533 36.982 38.487 0.047 0.000 1.283 29 N HN 0.720 nan 8.380 nan 0.000 0.267 30 G N -1.127 107.721 108.800 0.080 0.000 2.548 30 G HA2 0.268 4.228 3.960 0.000 0.000 0.221 30 G HA3 0.268 4.228 3.960 0.000 0.000 0.221 30 G C 0.751 175.677 174.900 0.044 0.000 1.796 30 G CA 0.945 46.081 45.100 0.060 0.000 0.889 30 G HN 0.478 nan 8.290 nan 0.000 0.599 31 Q N -0.126 119.694 119.800 0.032 0.000 2.674 31 Q HA 0.206 4.546 4.340 0.000 0.000 0.357 31 Q C -0.297 175.665 176.000 -0.064 0.000 1.089 31 Q CA -0.268 55.529 55.803 -0.009 0.000 0.577 31 Q CB -0.035 28.719 28.738 0.027 0.000 4.433 31 Q HN 0.251 nan 8.270 nan 0.000 0.364 32 D N -0.295 120.100 120.400 -0.009 0.000 2.388 32 D HA 0.079 4.719 4.640 0.000 0.000 0.254 32 D C 0.398 176.754 176.300 0.093 0.000 1.111 32 D CA -0.383 53.623 54.000 0.012 0.000 0.993 32 D CB 0.371 41.187 40.800 0.028 0.000 1.118 32 D HN 0.103 nan 8.370 nan 0.000 0.502 33 F N 0.711 120.603 119.950 -0.096 0.000 2.257 33 F HA -0.237 4.290 4.527 0.000 0.000 0.302 33 F C 1.549 177.345 175.800 -0.007 0.000 1.056 33 F CA 1.463 59.402 58.000 -0.100 0.000 1.353 33 F CB -0.316 38.618 39.000 -0.110 0.000 1.064 33 F HN 0.279 nan 8.300 nan 0.000 0.520 34 N N -0.391 118.388 118.700 0.133 0.000 2.250 34 N HA -0.128 4.612 4.740 0.000 0.000 0.181 34 N C 1.664 177.216 175.510 0.070 0.000 1.017 34 N CA 1.032 54.130 53.050 0.081 0.000 0.866 34 N CB -0.381 38.151 38.487 0.076 0.000 0.985 34 N HN 0.116 nan 8.380 nan 0.000 0.429 35 E N -0.400 119.850 120.200 0.084 0.000 2.472 35 E HA -0.076 4.274 4.350 0.000 0.000 0.200 35 E C -0.954 175.760 176.600 0.191 0.000 1.046 35 E CA 0.374 56.835 56.400 0.103 0.000 0.871 35 E CB -0.017 29.735 29.700 0.085 0.000 0.806 35 E HN 0.399 nan 8.360 nan 0.000 0.533 36 Y N -1.516 118.789 120.300 0.008 0.000 2.294 36 Y HA 0.323 4.873 4.550 0.000 0.000 0.316 36 Y C -1.376 174.557 175.900 0.055 0.000 1.265 36 Y CA -1.521 56.593 58.100 0.023 0.000 1.149 36 Y CB -0.176 38.316 38.460 0.053 0.000 1.293 36 Y HN 0.010 nan 8.280 nan 0.000 0.416 37 F N 3.694 123.178 119.950 -0.777 0.000 0.713 37 F HA -0.101 4.426 4.527 0.000 0.000 0.195 37 F C -0.063 175.423 175.800 -0.524 0.000 0.583 37 F CA 0.112 57.508 58.000 -1.007 0.000 2.809 37 F CB -0.605 37.413 39.000 -1.635 0.000 3.711 37 F HN 0.642 nan 8.300 nan 0.000 0.197 38 Q N 1.096 120.754 119.800 -0.236 0.000 2.330 38 Q HA 0.432 4.772 4.340 0.000 0.000 0.279 38 Q C 1.226 177.135 176.000 -0.152 0.000 1.024 38 Q CA 1.201 56.926 55.803 -0.129 0.000 0.900 38 Q CB 1.085 29.788 28.738 -0.057 0.000 1.221 38 Q HN 0.714 nan 8.270 nan 0.000 0.396 39 G N 4.223 112.969 108.800 -0.090 0.000 2.371 39 G HA2 -0.215 3.745 3.960 0.000 0.000 0.299 39 G HA3 -0.215 3.745 3.960 0.000 0.000 0.299 39 G C -0.312 174.513 174.900 -0.125 0.000 1.014 39 G CA 0.411 45.464 45.100 -0.079 0.000 1.097 39 G HN 0.563 nan 8.290 nan 0.000 0.512 40 L N 0.759 121.907 121.223 -0.125 0.000 2.495 40 L HA 0.307 4.647 4.340 0.000 0.000 0.248 40 L C 1.490 178.370 176.870 0.018 0.000 1.229 40 L CA -1.080 53.660 54.840 -0.166 0.000 0.942 40 L CB 0.522 42.272 42.059 -0.515 0.000 1.242 40 L HN 0.276 nan 8.230 nan 0.000 0.484 41 V N -0.171 119.753 119.914 0.018 0.000 4.214 41 V HA -0.008 4.112 4.120 0.000 0.000 0.282 41 V C 1.789 177.937 176.094 0.089 0.000 0.904 41 V CA 0.274 62.608 62.300 0.056 0.000 0.930 41 V CB -0.157 31.680 31.823 0.023 0.000 1.172 41 V HN 0.913 nan 8.190 nan 0.000 0.432 42 R N -1.199 119.339 120.500 0.064 0.000 4.136 42 R HA -0.291 4.049 4.340 0.000 0.000 0.379 42 R C 1.475 177.840 176.300 0.108 0.000 0.755 42 R CA 2.177 58.318 56.100 0.070 0.000 1.761 42 R CB -2.936 27.405 30.300 0.069 0.000 2.255 42 R HN 1.524 nan 8.270 nan 0.000 0.465 43 A N 1.012 123.945 122.820 0.188 0.000 2.258 43 A HA 0.274 4.594 4.320 0.000 0.000 0.206 43 A C 1.968 179.601 177.584 0.082 0.000 1.222 43 A CA 1.111 53.283 52.037 0.225 0.000 0.822 43 A CB -0.105 19.227 19.000 0.553 0.000 0.804 43 A HN 0.143 nan 8.150 nan 0.000 0.483 44 V N -1.561 118.388 119.914 0.058 0.000 2.949 44 V HA 0.024 4.144 4.120 0.000 0.000 0.245 44 V C 2.644 178.739 176.094 0.002 0.000 1.086 44 V CA 1.351 63.664 62.300 0.021 0.000 1.097 44 V CB -0.265 31.573 31.823 0.026 0.000 0.762 44 V HN 0.528 nan 8.190 nan 0.000 0.470 45 A N 0.457 123.280 122.820 0.005 0.000 1.975 45 A HA 0.265 4.585 4.320 0.000 0.000 0.215 45 A C 2.085 179.655 177.584 -0.022 0.000 1.170 45 A CA 1.004 53.036 52.037 -0.009 0.000 0.656 45 A CB -0.467 18.523 19.000 -0.018 0.000 0.821 45 A HN 0.521 nan 8.150 nan 0.000 0.449 46 A N -0.645 122.161 122.820 -0.023 0.000 2.208 46 A HA 0.244 4.564 4.320 0.000 0.000 0.202 46 A C 0.630 178.172 177.584 -0.070 0.000 1.327 46 A CA 0.512 52.521 52.037 -0.046 0.000 0.930 46 A CB -0.666 18.308 19.000 -0.044 0.000 0.757 46 A HN 0.286 nan 8.150 nan 0.000 0.507 47 L N -0.077 121.118 121.223 -0.048 0.000 3.034 47 L HA 0.198 4.538 4.340 0.000 0.000 0.245 47 L C 1.392 178.253 176.870 -0.016 0.000 1.295 47 L CA 0.064 54.875 54.840 -0.049 0.000 1.068 47 L CB -0.303 41.729 42.059 -0.045 0.000 1.426 47 L HN 0.269 nan 8.230 nan 0.000 0.531 48 E N 1.753 121.956 120.200 0.005 0.000 1.995 48 E HA -0.159 4.191 4.350 0.000 0.000 0.207 48 E C -0.621 175.990 176.600 0.019 0.000 1.016 48 E CA 1.752 58.188 56.400 0.060 0.000 0.865 48 E CB -1.204 28.567 29.700 0.119 0.000 0.797 48 E HN 0.294 nan 8.360 nan 0.000 0.491 49 P HA -0.003 nan 4.420 nan 0.000 0.242 49 P C 1.385 178.660 177.300 -0.041 0.000 1.197 49 P CA 0.776 63.850 63.100 -0.044 0.000 0.765 49 P CB -0.021 31.645 31.700 -0.056 0.000 0.936 50 L N -1.068 120.134 121.223 -0.035 0.000 2.249 50 L HA 0.127 4.467 4.340 0.000 0.000 0.207 50 L C 2.774 179.625 176.870 -0.032 0.000 1.090 50 L CA 0.704 55.521 54.840 -0.038 0.000 0.802 50 L CB -0.452 41.576 42.059 -0.052 0.000 0.947 50 L HN -0.121 nan 8.230 nan 0.000 0.453 51 R N 0.057 120.541 120.500 -0.026 0.000 2.112 51 R HA 0.117 4.457 4.340 0.000 0.000 0.216 51 R C 2.472 178.757 176.300 -0.025 0.000 1.080 51 R CA 0.873 56.961 56.100 -0.020 0.000 0.996 51 R CB -0.181 30.114 30.300 -0.009 0.000 0.902 51 R HN 0.241 nan 8.270 nan 0.000 0.449 52 A N 0.905 123.705 122.820 -0.034 0.000 1.883 52 A HA -0.118 4.202 4.320 0.000 0.000 0.217 52 A C 1.628 179.181 177.584 -0.052 0.000 1.186 52 A CA 2.131 54.136 52.037 -0.053 0.000 0.624 52 A CB 0.067 19.017 19.000 -0.084 0.000 0.822 52 A HN 0.237 nan 8.150 nan 0.000 0.444 53 V N -5.456 114.430 119.914 -0.047 0.000 4.210 53 V HA 0.217 4.337 4.120 0.000 0.000 0.481 53 V C -0.856 175.222 176.094 -0.027 0.000 1.776 53 V CA -0.157 62.121 62.300 -0.037 0.000 1.990 53 V CB -1.018 30.780 31.823 -0.042 0.000 1.062 53 V HN 0.388 nan 8.190 nan 0.000 0.513 54 D N 1.671 122.054 120.400 -0.028 0.000 4.044 54 D HA -0.160 4.480 4.640 0.000 0.000 0.242 54 D C 0.800 177.090 176.300 -0.017 0.000 1.076 54 D CA 0.980 54.966 54.000 -0.024 0.000 1.171 54 D CB -0.405 40.384 40.800 -0.019 0.000 0.866 54 D HN 0.939 nan 8.370 nan 0.000 0.413 55 A N 1.829 124.637 122.820 -0.021 0.000 2.411 55 A HA 0.166 4.486 4.320 0.000 0.000 0.251 55 A C 1.681 179.270 177.584 0.009 0.000 1.317 55 A CA -0.082 51.951 52.037 -0.006 0.000 0.904 55 A CB 0.120 19.107 19.000 -0.023 0.000 0.993 55 A HN 0.447 nan 8.150 nan 0.000 0.504 56 L N 0.168 121.387 121.223 -0.006 0.000 1.938 56 L HA 0.063 4.403 4.340 0.000 0.000 0.212 56 L C 2.077 178.956 176.870 0.014 0.000 1.085 56 L CA 2.467 57.303 54.840 -0.007 0.000 0.760 56 L CB -0.885 41.160 42.059 -0.024 0.000 0.888 56 L HN 0.298 nan 8.230 nan 0.000 0.433 57 G N -1.147 107.659 108.800 0.011 0.000 3.229 57 G HA2 -0.042 3.918 3.960 0.000 0.000 0.214 57 G HA3 -0.042 3.918 3.960 0.000 0.000 0.214 57 G C 1.224 176.143 174.900 0.031 0.000 1.256 57 G CA 0.197 45.306 45.100 0.015 0.000 1.042 57 G HN 0.430 nan 8.290 nan 0.000 0.497 58 R N -1.491 119.045 120.500 0.061 0.000 2.125 58 R HA 0.273 4.613 4.340 0.000 0.000 0.195 58 R C -0.520 175.909 176.300 0.215 0.000 1.138 58 R CA 0.084 56.255 56.100 0.117 0.000 1.123 58 R CB 0.545 30.912 30.300 0.111 0.000 1.049 58 R HN 0.243 nan 8.270 nan 0.000 0.503 59 F N 2.219 122.125 119.950 -0.074 0.000 2.577 59 F HA 0.198 4.725 4.527 0.000 0.000 0.344 59 F C -0.499 175.281 175.800 -0.033 0.000 1.145 59 F CA -1.922 56.025 58.000 -0.088 0.000 0.996 59 F CB 1.188 40.113 39.000 -0.125 0.000 1.248 59 F HN -0.090 nan 8.300 nan 0.000 0.447 60 D N 3.358 123.745 120.400 -0.020 0.000 2.525 60 D HA 0.321 4.961 4.640 0.000 0.000 0.235 60 D C -0.704 175.675 176.300 0.132 0.000 1.137 60 D CA 0.476 54.507 54.000 0.051 0.000 0.868 60 D CB 1.073 41.892 40.800 0.032 0.000 1.180 60 D HN 0.583 nan 8.370 nan 0.000 0.465 61 A N 3.913 126.832 122.820 0.165 0.000 2.353 61 A HA 0.470 4.790 4.320 0.000 0.000 0.299 61 A C -1.591 176.109 177.584 0.192 0.000 1.089 61 A CA -0.668 51.483 52.037 0.189 0.000 0.736 61 A CB 0.721 19.785 19.000 0.106 0.000 1.195 61 A HN 0.498 nan 8.150 nan 0.000 0.447 62 Y N 2.040 122.405 120.300 0.107 0.000 2.328 62 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 62 Y C -0.208 175.771 175.900 0.132 0.000 0.966 62 Y CA -0.361 57.794 58.100 0.091 0.000 1.136 62 Y CB 1.534 40.025 38.460 0.051 0.000 1.170 62 Y HN 0.591 nan 8.280 nan 0.000 0.470 63 I N 1.547 122.178 120.570 0.103 0.000 3.067 63 I HA 0.691 4.861 4.170 0.000 0.000 0.312 63 I C -0.297 175.894 176.117 0.123 0.000 1.073 63 I CA -0.685 60.690 61.300 0.124 0.000 1.016 63 I CB 2.520 40.552 38.000 0.054 0.000 1.227 63 I HN 0.427 nan 8.210 nan 0.000 0.456 64 T N 2.337 116.975 114.554 0.140 0.000 3.767 64 T HA 0.519 4.869 4.350 0.000 0.000 0.360 64 T C -1.519 173.269 174.700 0.146 0.000 1.181 64 T CA -0.551 61.632 62.100 0.139 0.000 1.110 64 T CB 0.686 69.622 68.868 0.113 0.000 1.201 64 T HN 0.625 nan 8.240 nan 0.000 0.474 65 V N 3.232 123.256 119.914 0.184 0.000 2.630 65 V HA 0.982 5.102 4.120 0.000 0.000 0.305 65 V C -0.730 175.449 176.094 0.142 0.000 1.046 65 V CA -0.786 61.628 62.300 0.191 0.000 0.934 65 V CB 1.711 33.720 31.823 0.309 0.000 1.003 65 V HN 0.976 nan 8.190 nan 0.000 0.451 66 R N 2.554 123.122 120.500 0.114 0.000 2.678 66 R HA 0.643 4.983 4.340 0.000 0.000 0.267 66 R C 0.146 176.486 176.300 0.067 0.000 1.173 66 R CA 0.082 56.228 56.100 0.078 0.000 1.061 66 R CB 1.532 31.866 30.300 0.057 0.000 1.262 66 R HN 1.226 nan 8.270 nan 0.000 0.427 67 G N 0.262 109.097 108.800 0.058 0.000 3.768 67 G HA2 0.433 4.393 3.960 0.000 0.000 0.109 67 G HA3 0.433 4.393 3.960 0.000 0.000 0.109 67 G C 0.316 175.238 174.900 0.037 0.000 1.126 67 G CA 0.617 45.745 45.100 0.046 0.000 1.143 67 G HN 0.995 nan 8.290 nan 0.000 0.407 68 G N -0.305 108.519 108.800 0.040 0.000 1.960 68 G HA2 0.467 4.427 3.960 0.000 0.000 0.066 68 G HA3 0.467 4.427 3.960 0.000 0.000 0.066 68 G C 0.858 175.774 174.900 0.026 0.000 0.709 68 G CA 0.934 46.051 45.100 0.028 0.000 1.109 68 G HN 1.873 nan 8.290 nan 0.000 0.343 69 G N 1.559 110.372 108.800 0.021 0.000 2.721 69 G HA2 0.183 4.143 3.960 0.000 0.000 0.291 69 G HA3 0.183 4.143 3.960 0.000 0.000 0.291 69 G C 0.882 175.795 174.900 0.023 0.000 0.451 69 G CA 1.318 46.428 45.100 0.017 0.000 1.150 69 G HN 0.696 nan 8.290 nan 0.000 0.217 70 K N 2.083 122.493 120.400 0.016 0.000 2.005 70 K HA -0.067 4.253 4.320 0.000 0.000 0.206 70 K C 2.806 179.422 176.600 0.027 0.000 1.044 70 K CA 1.253 57.552 56.287 0.020 0.000 0.942 70 K CB -0.177 32.319 32.500 -0.006 0.000 0.727 70 K HN 0.505 nan 8.250 nan 0.000 0.439 71 S N 0.504 116.211 115.700 0.013 0.000 2.474 71 S HA -0.063 4.407 4.470 0.000 0.000 0.235 71 S C 1.847 176.452 174.600 0.008 0.000 0.997 71 S CA 1.115 59.322 58.200 0.011 0.000 0.949 71 S CB -0.286 62.914 63.200 0.001 0.000 0.766 71 S HN 0.448 nan 8.310 nan 0.000 0.517 72 G N 0.174 108.980 108.800 0.011 0.000 2.623 72 G HA2 0.000 3.960 3.960 0.000 0.000 0.214 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.214 72 G C 1.357 176.266 174.900 0.015 0.000 1.138 72 G CA 0.078 45.182 45.100 0.007 0.000 0.794 72 G HN 0.610 nan 8.290 nan 0.000 0.535 73 Q N -0.218 119.603 119.800 0.036 0.000 2.311 73 Q HA 0.092 4.432 4.340 0.000 0.000 0.203 73 Q C 2.237 178.267 176.000 0.049 0.000 0.954 73 Q CA 0.310 56.148 55.803 0.057 0.000 0.885 73 Q CB 0.057 28.857 28.738 0.104 0.000 0.963 73 Q HN 0.378 nan 8.270 nan 0.000 0.471 74 I N 1.190 121.782 120.570 0.037 0.000 2.333 74 I HA -0.180 3.990 4.170 0.000 0.000 0.246 74 I C 1.612 177.709 176.117 -0.033 0.000 1.106 74 I CA 1.270 62.579 61.300 0.015 0.000 1.411 74 I CB -0.759 37.250 38.000 0.016 0.000 1.082 74 I HN 0.191 nan 8.210 nan 0.000 0.420 75 D N 1.094 121.469 120.400 -0.042 0.000 2.194 75 D HA -0.025 4.615 4.640 0.000 0.000 0.204 75 D C 2.224 178.486 176.300 -0.063 0.000 0.964 75 D CA 1.107 55.062 54.000 -0.075 0.000 0.846 75 D CB 0.325 41.087 40.800 -0.064 0.000 0.962 75 D HN 0.230 nan 8.370 nan 0.000 0.490 76 A N 1.314 124.114 122.820 -0.034 0.000 1.902 76 A HA -0.158 4.162 4.320 0.000 0.000 0.217 76 A C 2.316 179.877 177.584 -0.039 0.000 1.181 76 A CA 0.827 52.847 52.037 -0.028 0.000 0.623 76 A CB -0.708 18.287 19.000 -0.009 0.000 0.818 76 A HN 0.170 nan 8.150 nan 0.000 0.443 77 I N -0.484 120.065 120.570 -0.036 0.000 2.151 77 I HA -0.314 3.856 4.170 0.000 0.000 0.243 77 I C 2.486 178.569 176.117 -0.056 0.000 1.080 77 I CA 1.992 63.267 61.300 -0.042 0.000 1.339 77 I CB -0.329 37.651 38.000 -0.034 0.000 1.039 77 I HN 0.330 nan 8.210 nan 0.000 0.409 78 K N 0.747 121.093 120.400 -0.092 0.000 2.360 78 K HA -0.183 4.137 4.320 0.000 0.000 0.201 78 K C 2.063 178.635 176.600 -0.046 0.000 1.046 78 K CA 0.867 57.076 56.287 -0.130 0.000 0.940 78 K CB 0.074 32.393 32.500 -0.301 0.000 0.748 78 K HN 0.275 nan 8.250 nan 0.000 0.465 79 L N -0.134 121.066 121.223 -0.038 0.000 2.127 79 L HA 0.041 4.381 4.340 0.000 0.000 0.203 79 L C 2.027 178.889 176.870 -0.014 0.000 1.080 79 L CA 1.861 56.695 54.840 -0.011 0.000 0.768 79 L CB -1.304 40.743 42.059 -0.020 0.000 0.924 79 L HN 0.264 nan 8.230 nan 0.000 0.444 80 G N 1.053 109.823 108.800 -0.050 0.000 2.462 80 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 80 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 80 G C 1.572 176.449 174.900 -0.038 0.000 1.121 80 G CA 1.086 46.133 45.100 -0.088 0.000 0.758 80 G HN 0.638 nan 8.290 nan 0.000 0.559 81 I N -2.064 118.507 120.570 0.003 0.000 2.876 81 I HA 0.354 4.524 4.170 0.000 0.000 0.264 81 I C 2.469 178.638 176.117 0.087 0.000 1.204 81 I CA 0.895 62.219 61.300 0.040 0.000 1.485 81 I CB -0.039 38.001 38.000 0.066 0.000 1.103 81 I HN 0.058 nan 8.210 nan 0.000 0.446 82 A N 1.313 124.191 122.820 0.097 0.000 2.209 82 A HA -0.033 4.287 4.320 0.000 0.000 0.212 82 A C 2.446 180.085 177.584 0.092 0.000 1.158 82 A CA 0.956 53.064 52.037 0.118 0.000 0.742 82 A CB -0.616 18.453 19.000 0.116 0.000 0.790 82 A HN 0.585 nan 8.150 nan 0.000 0.472 83 R N -1.554 118.992 120.500 0.077 0.000 2.257 83 R HA 0.268 4.608 4.340 0.000 0.000 0.195 83 R C 2.063 178.426 176.300 0.105 0.000 0.921 83 R CA 0.909 57.063 56.100 0.090 0.000 1.069 83 R CB -0.068 30.291 30.300 0.099 0.000 1.115 83 R HN 0.338 nan 8.270 nan 0.000 0.571 84 A N 2.515 125.387 122.820 0.086 0.000 1.969 84 A HA -0.101 4.219 4.320 0.000 0.000 0.218 84 A C 2.064 179.716 177.584 0.114 0.000 1.169 84 A CA 1.143 53.225 52.037 0.076 0.000 0.635 84 A CB -0.488 18.511 19.000 -0.003 0.000 0.810 84 A HN 0.395 nan 8.150 nan 0.000 0.445 85 L N 0.477 121.798 121.223 0.163 0.000 2.013 85 L HA -0.136 4.204 4.340 0.000 0.000 0.212 85 L C 2.202 179.170 176.870 0.162 0.000 1.073 85 L CA 3.040 58.088 54.840 0.347 0.000 0.753 85 L CB -2.204 40.052 42.059 0.328 0.000 0.890 85 L HN 0.581 nan 8.230 nan 0.000 0.432 86 V N -2.404 117.544 119.914 0.056 0.000 3.461 86 V HA -0.000 4.120 4.120 0.000 0.000 0.267 86 V C 2.252 178.378 176.094 0.054 0.000 1.186 86 V CA 0.676 62.961 62.300 -0.025 0.000 1.154 86 V CB -0.852 30.966 31.823 -0.008 0.000 0.802 86 V HN 0.552 nan 8.190 nan 0.000 0.474 87 Q N -1.145 118.734 119.800 0.132 0.000 2.488 87 Q HA -0.018 4.322 4.340 0.000 0.000 0.211 87 Q C 1.418 177.598 176.000 0.301 0.000 0.967 87 Q CA 1.782 57.715 55.803 0.217 0.000 0.926 87 Q CB 0.073 28.968 28.738 0.262 0.000 0.992 87 Q HN 0.937 nan 8.270 nan 0.000 0.506 88 Y N -1.358 118.967 120.300 0.042 0.000 2.844 88 Y HA 0.171 4.721 4.550 0.000 0.000 0.256 88 Y C -0.153 175.691 175.900 -0.093 0.000 1.134 88 Y CA -0.370 57.752 58.100 0.037 0.000 1.209 88 Y CB 1.248 39.752 38.460 0.072 0.000 1.418 88 Y HN -0.100 nan 8.280 nan 0.000 0.459 89 N N 1.271 119.766 118.700 -0.342 0.000 2.655 89 N HA 0.159 4.899 4.740 0.000 0.000 0.277 89 N C -2.572 172.382 175.510 -0.928 0.000 1.177 89 N CA -1.399 51.226 53.050 -0.708 0.000 0.882 89 N CB 1.915 39.861 38.487 -0.901 0.000 1.481 89 N HN -0.128 nan 8.380 nan 0.000 0.547 90 P HA -0.146 nan 4.420 nan 0.000 0.217 90 P C -0.130 176.996 177.300 -0.289 0.000 1.148 90 P CA 1.218 64.154 63.100 -0.274 0.000 0.828 90 P CB 0.086 31.700 31.700 -0.143 0.000 0.783 91 D N -0.848 119.333 120.400 -0.364 0.000 2.789 91 D HA -0.090 4.550 4.640 0.000 0.000 0.249 91 D C 0.239 176.562 176.300 0.039 0.000 1.290 91 D CA 0.568 54.462 54.000 -0.177 0.000 0.989 91 D CB -1.346 39.368 40.800 -0.142 0.000 1.145 91 D HN 0.455 nan 8.370 nan 0.000 0.449 92 Y N -1.016 119.247 120.300 -0.063 0.000 2.716 92 Y HA 0.244 4.794 4.550 0.000 0.000 0.260 92 Y C 1.945 177.795 175.900 -0.085 0.000 1.141 92 Y CA -0.956 57.095 58.100 -0.082 0.000 1.168 92 Y CB 0.566 38.983 38.460 -0.073 0.000 1.189 92 Y HN -0.071 nan 8.280 nan 0.000 0.549 93 R N 1.027 121.570 120.500 0.071 0.000 2.055 93 R HA 0.091 4.431 4.340 0.000 0.000 0.221 93 R C 2.236 178.531 176.300 -0.009 0.000 1.154 93 R CA 1.233 57.347 56.100 0.024 0.000 0.975 93 R CB -0.364 29.944 30.300 0.014 0.000 0.869 93 R HN 0.370 nan 8.270 nan 0.000 0.437 94 A N 2.075 124.889 122.820 -0.009 0.000 1.972 94 A HA -0.132 4.188 4.320 0.000 0.000 0.219 94 A C 1.926 179.474 177.584 -0.061 0.000 1.169 94 A CA 1.327 53.349 52.037 -0.025 0.000 0.635 94 A CB -0.181 18.809 19.000 -0.016 0.000 0.810 94 A HN 0.177 nan 8.150 nan 0.000 0.446 95 K N -0.824 119.533 120.400 -0.073 0.000 2.062 95 K HA 0.051 4.371 4.320 0.000 0.000 0.205 95 K C -0.257 176.180 176.600 -0.272 0.000 1.051 95 K CA 0.653 56.858 56.287 -0.137 0.000 0.941 95 K CB -0.520 31.905 32.500 -0.126 0.000 0.719 95 K HN 0.372 nan 8.250 nan 0.000 0.440 96 L N 1.370 122.409 121.223 -0.306 0.000 2.384 96 L HA 0.363 4.703 4.340 0.000 0.000 0.261 96 L C 0.766 177.462 176.870 -0.290 0.000 1.024 96 L CA 0.051 54.518 54.840 -0.621 0.000 0.899 96 L CB 1.468 43.145 42.059 -0.637 0.000 1.243 96 L HN 0.103 nan 8.230 nan 0.000 0.449 97 K N 2.008 122.310 120.400 -0.163 0.000 3.060 97 K HA 0.249 4.569 4.320 0.000 0.000 0.250 97 K C -1.398 175.298 176.600 0.160 0.000 2.263 97 K CA 0.092 56.417 56.287 0.063 0.000 1.402 97 K CB -0.049 32.464 32.500 0.021 0.000 2.541 97 K HN 0.160 nan 8.250 nan 0.000 0.469 98 P HA -0.191 nan 4.420 nan 0.000 0.219 98 P C 0.390 177.794 177.300 0.173 0.000 1.161 98 P CA 1.182 64.347 63.100 0.107 0.000 0.909 98 P CB 0.011 31.751 31.700 0.066 0.000 0.793 99 L N -0.465 120.950 121.223 0.320 0.000 2.679 99 L HA 0.128 4.468 4.340 0.000 0.000 0.241 99 L C 1.782 178.723 176.870 0.117 0.000 1.441 99 L CA 1.203 56.216 54.840 0.289 0.000 1.181 99 L CB -2.083 40.255 42.059 0.466 0.000 1.451 99 L HN 0.283 nan 8.230 nan 0.000 0.446 100 G N 0.457 109.303 108.800 0.077 0.000 2.249 100 G HA2 -0.429 3.531 3.960 0.000 0.000 0.273 100 G HA3 -0.429 3.531 3.960 0.000 0.000 0.273 100 G C 1.125 176.022 174.900 -0.005 0.000 0.995 100 G CA 1.013 46.114 45.100 0.002 0.000 0.671 100 G HN 0.442 nan 8.290 nan 0.000 0.539 101 F N -0.461 119.490 119.950 0.001 0.000 2.063 101 F HA -0.031 4.496 4.527 0.000 0.000 0.298 101 F C 2.101 177.904 175.800 0.005 0.000 1.109 101 F CA 1.796 59.797 58.000 0.001 0.000 1.212 101 F CB -0.228 38.773 39.000 0.001 0.000 0.973 101 F HN 0.204 nan 8.300 nan 0.000 0.480 102 L N -0.390 120.958 121.223 0.208 0.000 3.108 102 L HA 0.278 4.618 4.340 0.000 0.000 0.251 102 L C -0.124 176.790 176.870 0.074 0.000 1.315 102 L CA 0.221 55.130 54.840 0.116 0.000 1.048 102 L CB 0.032 42.153 42.059 0.104 0.000 1.432 102 L HN 0.001 nan 8.230 nan 0.000 0.543 103 T N -2.866 111.722 114.554 0.056 0.000 2.572 103 T HA 0.550 4.900 4.350 0.000 0.000 0.274 103 T C 0.151 174.857 174.700 0.011 0.000 0.949 103 T CA -0.692 61.428 62.100 0.032 0.000 1.126 103 T CB 2.201 71.090 68.868 0.035 0.000 1.478 103 T HN -0.150 nan 8.240 nan 0.000 0.492 104 R N 0.682 121.185 120.500 0.005 0.000 3.006 104 R HA 0.578 4.918 4.340 0.000 0.000 0.150 104 R C -1.308 174.984 176.300 -0.013 0.000 1.285 104 R CA -0.257 55.840 56.100 -0.005 0.000 0.813 104 R CB 0.214 30.514 30.300 0.001 0.000 1.582 104 R HN 0.822 nan 8.270 nan 0.000 0.441 105 D N -0.519 119.876 120.400 -0.009 0.000 2.795 105 D HA 0.037 4.677 4.640 0.000 0.000 0.123 105 D C -1.976 174.320 176.300 -0.006 0.000 0.983 105 D CA -0.048 53.945 54.000 -0.011 0.000 1.597 105 D CB 0.125 40.913 40.800 -0.021 0.000 1.993 105 D HN 0.503 nan 8.370 nan 0.000 0.797 106 A N 4.420 127.238 122.820 -0.003 0.000 2.654 106 A HA 0.465 4.785 4.320 0.000 0.000 0.345 106 A C 0.993 178.577 177.584 -0.000 0.000 1.368 106 A CA -0.628 51.409 52.037 -0.000 0.000 0.895 106 A CB 0.103 19.104 19.000 0.002 0.000 1.143 106 A HN 0.478 nan 8.150 nan 0.000 0.490 107 R N 1.603 122.102 120.500 -0.001 0.000 2.508 107 R HA 0.250 4.590 4.340 0.000 0.000 0.300 107 R C 0.248 176.549 176.300 0.001 0.000 0.970 107 R CA 0.432 56.531 56.100 -0.001 0.000 1.102 107 R CB -0.802 29.496 30.300 -0.002 0.000 1.246 107 R HN 0.528 nan 8.270 nan 0.000 0.539 108 V N -0.134 119.781 119.914 0.002 0.000 3.287 108 V HA 0.174 4.294 4.120 0.000 0.000 0.306 108 V C 0.841 176.938 176.094 0.005 0.000 1.103 108 V CA -0.763 61.540 62.300 0.004 0.000 1.159 108 V CB 0.851 32.677 31.823 0.005 0.000 1.036 108 V HN -0.051 nan 8.190 nan 0.000 0.487 109 V N 2.129 122.047 119.914 0.007 0.000 3.133 109 V HA 0.316 4.436 4.120 0.000 0.000 0.305 109 V C 0.708 176.808 176.094 0.010 0.000 1.084 109 V CA -0.371 61.934 62.300 0.009 0.000 1.089 109 V CB 0.196 32.027 31.823 0.013 0.000 1.073 109 V HN 1.066 nan 8.190 nan 0.000 0.477 110 E N 1.306 121.512 120.200 0.010 0.000 4.126 110 E HA 0.272 4.622 4.350 0.000 0.000 0.314 110 E C 0.639 177.248 176.600 0.014 0.000 1.438 110 E CA -0.629 55.777 56.400 0.010 0.000 1.682 110 E CB 0.390 30.093 29.700 0.006 0.000 1.454 110 E HN 0.720 nan 8.360 nan 0.000 0.810 111 R N 0.764 121.273 120.500 0.015 0.000 3.074 111 R HA 0.117 4.457 4.340 0.000 0.000 0.193 111 R C 0.287 176.602 176.300 0.024 0.000 0.992 111 R CA -0.137 55.975 56.100 0.020 0.000 1.177 111 R CB 0.098 30.412 30.300 0.023 0.000 0.860 111 R HN 0.205 nan 8.270 nan 0.000 0.490 112 K N 0.995 121.413 120.400 0.031 0.000 2.526 112 K HA 0.154 4.474 4.320 0.000 0.000 0.214 112 K C -1.022 175.591 176.600 0.022 0.000 1.088 112 K CA -0.496 55.811 56.287 0.033 0.000 1.058 112 K CB 0.482 33.010 32.500 0.045 0.000 1.653 112 K HN 0.264 nan 8.250 nan 0.000 0.521 113 K N 2.150 122.537 120.400 -0.022 0.000 2.504 113 K HA -0.160 4.160 4.320 0.000 0.000 0.278 113 K C 0.444 176.936 176.600 -0.180 0.000 1.025 113 K CA 0.454 56.681 56.287 -0.100 0.000 1.093 113 K CB -0.026 32.381 32.500 -0.154 0.000 0.873 113 K HN 0.469 nan 8.250 nan 0.000 0.483 114 Y N 0.488 120.694 120.300 -0.157 0.000 2.502 114 Y HA 0.238 4.788 4.550 0.000 0.000 0.295 114 Y C 1.011 176.743 175.900 -0.279 0.000 1.193 114 Y CA 0.030 58.007 58.100 -0.205 0.000 1.295 114 Y CB 0.089 38.482 38.460 -0.111 0.000 1.059 114 Y HN 0.461 nan 8.280 nan 0.000 0.514 115 G N 0.785 109.197 108.800 -0.648 0.000 2.851 115 G HA2 0.151 4.111 3.960 0.000 0.000 0.208 115 G HA3 0.151 4.111 3.960 0.000 0.000 0.208 115 G C -0.480 174.215 174.900 -0.341 0.000 1.894 115 G CA -0.942 43.873 45.100 -0.474 0.000 0.732 115 G HN 0.074 nan 8.290 nan 0.000 0.802 116 K N 1.916 122.200 120.400 -0.194 0.000 2.034 116 K HA 0.103 4.423 4.320 0.000 0.000 0.225 116 K C 0.923 177.519 176.600 -0.005 0.000 1.190 116 K CA -0.080 56.186 56.287 -0.035 0.000 1.152 116 K CB -0.032 32.432 32.500 -0.060 0.000 1.300 116 K HN 0.423 nan 8.250 nan 0.000 0.268 117 H N 1.398 120.430 119.070 -0.063 0.000 2.606 117 H HA -0.230 4.326 4.556 0.000 0.000 0.269 117 H C 0.139 175.447 175.328 -0.033 0.000 1.064 117 H CA 1.663 57.688 56.048 -0.039 0.000 1.239 117 H CB -0.065 29.686 29.762 -0.018 0.000 1.632 117 H HN 0.284 nan 8.280 nan 0.000 0.789 118 K N 1.274 121.753 120.400 0.132 0.000 2.222 118 K HA 0.417 4.737 4.320 0.000 0.000 0.243 118 K C 0.886 177.502 176.600 0.026 0.000 1.160 118 K CA 0.274 56.594 56.287 0.055 0.000 1.090 118 K CB 0.711 33.236 32.500 0.042 0.000 1.694 118 K HN 0.503 nan 8.250 nan 0.000 0.361 119 A N 2.014 124.839 122.820 0.008 0.000 5.017 119 A HA -0.372 3.948 4.320 0.000 0.000 0.368 119 A C 1.153 178.733 177.584 -0.006 0.000 1.562 119 A CA 1.976 54.008 52.037 -0.008 0.000 0.699 119 A CB -0.862 18.134 19.000 -0.007 0.000 1.542 119 A HN 0.675 nan 8.150 nan 0.000 0.438 120 R N 1.224 121.722 120.500 -0.003 0.000 3.441 120 R HA 0.333 4.673 4.340 0.000 0.000 0.225 120 R C 0.100 176.400 176.300 0.000 0.000 1.756 120 R CA 1.185 57.282 56.100 -0.004 0.000 1.504 120 R CB -0.722 29.576 30.300 -0.003 0.000 1.183 120 R HN 0.760 nan 8.270 nan 0.000 0.567 121 R N -2.409 118.094 120.500 0.005 0.000 2.725 121 R HA 0.645 4.986 4.340 0.000 0.000 0.276 121 R C -1.491 174.828 176.300 0.031 0.000 1.189 121 R CA -0.455 55.651 56.100 0.010 0.000 1.083 121 R CB 0.364 30.667 30.300 0.005 0.000 1.262 121 R HN 0.030 nan 8.270 nan 0.000 0.415 122 A N 3.068 125.903 122.820 0.024 0.000 2.387 122 A HA 0.948 5.268 4.320 0.000 0.000 0.298 122 A C -2.310 175.297 177.584 0.038 0.000 1.165 122 A CA -1.687 50.382 52.037 0.054 0.000 0.814 122 A CB 0.707 19.706 19.000 -0.001 0.000 1.357 122 A HN 0.706 nan 8.150 nan 0.000 0.443 123 P HA 0.342 nan 4.420 nan 0.000 0.275 123 P C -1.198 176.133 177.300 0.052 0.000 1.266 123 P CA -0.213 62.911 63.100 0.040 0.000 0.793 123 P CB 0.421 32.174 31.700 0.089 0.000 1.074 124 Q N -0.204 119.650 119.800 0.090 0.000 2.309 124 Q HA 0.472 4.812 4.340 0.000 0.000 0.264 124 Q C -0.489 175.677 176.000 0.277 0.000 1.008 124 Q CA -0.890 55.030 55.803 0.195 0.000 0.853 124 Q CB 1.468 30.287 28.738 0.134 0.000 1.314 124 Q HN 0.619 nan 8.270 nan 0.000 0.448 125 Y N -0.275 120.029 120.300 0.007 0.000 2.780 125 Y HA 0.704 5.254 4.550 0.000 0.000 0.340 125 Y C 0.521 176.425 175.900 0.005 0.000 1.216 125 Y CA -0.749 57.356 58.100 0.009 0.000 1.245 125 Y CB 0.478 38.943 38.460 0.009 0.000 1.492 125 Y HN 0.833 nan 8.280 nan 0.000 0.660 126 S N 0.310 115.930 115.700 -0.134 0.000 3.574 126 S HA 0.406 4.876 4.470 0.000 0.000 0.212 126 S C 0.328 174.685 174.600 -0.406 0.000 1.056 126 S CA -0.326 57.745 58.200 -0.215 0.000 1.501 126 S CB 0.634 63.786 63.200 -0.080 0.000 0.931 126 S HN 0.614 nan 8.310 nan 0.000 0.630 127 K N -0.419 119.844 120.400 -0.229 0.000 2.367 127 K HA 0.496 4.816 4.320 0.000 0.000 0.198 127 K C -0.037 176.494 176.600 -0.116 0.000 1.132 127 K CA -0.061 56.105 56.287 -0.202 0.000 0.941 127 K CB -0.037 32.390 32.500 -0.122 0.000 1.052 127 K HN 0.586 nan 8.250 nan 0.000 0.507 128 R N 0.000 120.462 120.500 -0.064 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 128 R CB 0.000 30.309 30.300 0.015 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535