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 1vos_1_I 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 0.000 176.370 176.600 -0.383 0.000 1.382 2 E CA 0.000 56.266 56.400 -0.223 0.000 0.976 2 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 3 Q N 0.039 119.675 119.800 -0.272 0.000 2.651 3 Q HA 0.310 4.650 4.340 -0.000 0.000 0.224 3 Q C -0.466 175.302 176.000 -0.387 0.000 1.094 3 Q CA 0.764 56.438 55.803 -0.216 0.000 1.018 3 Q CB 0.005 28.727 28.738 -0.027 0.000 1.292 3 Q HN 0.275 nan 8.270 nan 0.000 0.588 4 Y N -0.992 119.367 120.300 0.099 0.000 2.730 4 Y HA 0.647 5.197 4.550 -0.000 0.000 0.325 4 Y C -0.581 175.543 175.900 0.373 0.000 1.132 4 Y CA -0.889 57.352 58.100 0.235 0.000 1.206 4 Y CB 1.081 39.652 38.460 0.186 0.000 1.390 4 Y HN 0.650 nan 8.280 nan 0.000 0.555 5 Y N -1.980 118.499 120.300 0.298 0.000 2.779 5 Y HA 0.771 5.321 4.550 -0.000 0.000 0.340 5 Y C -1.167 174.822 175.900 0.148 0.000 1.252 5 Y CA -1.878 56.347 58.100 0.208 0.000 1.072 5 Y CB 0.814 39.408 38.460 0.223 0.000 1.343 5 Y HN 0.733 nan 8.280 nan 0.000 0.450 6 G N 0.007 108.727 108.800 -0.133 0.000 2.569 6 G HA2 0.573 4.533 3.960 -0.000 0.000 0.300 6 G HA3 0.573 4.533 3.960 -0.000 0.000 0.300 6 G C -0.830 173.946 174.900 -0.207 0.000 1.269 6 G CA -0.312 44.635 45.100 -0.255 0.000 0.959 6 G HN 0.830 nan 8.290 nan 0.000 0.478 7 T N -0.531 113.913 114.554 -0.182 0.000 3.074 7 T HA 0.698 5.048 4.350 -0.000 0.000 0.182 7 T C 0.717 175.415 174.700 -0.005 0.000 0.747 7 T CA 0.520 62.586 62.100 -0.057 0.000 1.884 7 T CB 0.220 69.050 68.868 -0.062 0.000 2.388 7 T HN 1.892 nan 8.240 nan 0.000 0.421 8 G N 0.464 109.261 108.800 -0.006 0.000 2.307 8 G HA2 0.430 4.390 3.960 -0.000 0.000 0.348 8 G HA3 0.430 4.390 3.960 -0.000 0.000 0.348 8 G C -1.668 173.243 174.900 0.018 0.000 1.603 8 G CA -0.892 44.216 45.100 0.013 0.000 0.961 8 G HN 0.531 nan 8.290 nan 0.000 0.686 9 R N 0.105 120.619 120.500 0.022 0.000 2.629 9 R HA 0.827 5.167 4.340 -0.000 0.000 0.266 9 R C -1.586 174.730 176.300 0.028 0.000 1.051 9 R CA -1.068 55.046 56.100 0.024 0.000 0.895 9 R CB 2.000 32.310 30.300 0.017 0.000 1.246 9 R HN 1.018 nan 8.270 nan 0.000 0.459 10 R N 2.748 123.265 120.500 0.029 0.000 3.270 10 R HA 0.114 4.454 4.340 -0.000 0.000 0.299 10 R C -1.854 174.462 176.300 0.027 0.000 1.188 10 R CA -0.177 55.941 56.100 0.029 0.000 1.090 10 R CB 0.192 30.514 30.300 0.037 0.000 1.329 10 R HN 0.801 nan 8.270 nan 0.000 0.381 11 K N 3.657 124.070 120.400 0.022 0.000 3.974 11 K HA -0.236 4.084 4.320 -0.000 0.000 0.280 11 K C -0.686 175.927 176.600 0.022 0.000 0.949 11 K CA 1.458 57.757 56.287 0.019 0.000 0.817 11 K CB -0.761 31.750 32.500 0.019 0.000 1.535 11 K HN 0.936 nan 8.250 nan 0.000 0.444 12 E N -1.698 118.515 120.200 0.021 0.000 2.297 12 E HA -0.270 4.080 4.350 -0.000 0.000 0.228 12 E C -1.181 175.436 176.600 0.027 0.000 1.213 12 E CA 0.826 57.240 56.400 0.023 0.000 0.712 12 E CB -1.032 28.680 29.700 0.021 0.000 1.202 12 E HN 0.601 nan 8.360 nan 0.000 0.376 13 A N 0.892 123.730 122.820 0.030 0.000 2.679 13 A HA 0.525 4.845 4.320 -0.000 0.000 0.288 13 A C -0.184 177.421 177.584 0.036 0.000 1.160 13 A CA -0.489 51.570 52.037 0.036 0.000 0.763 13 A CB 1.092 20.117 19.000 0.041 0.000 1.270 13 A HN 0.121 nan 8.150 nan 0.000 0.417 14 V N 0.413 120.348 119.914 0.035 0.000 3.295 14 V HA 0.869 4.989 4.120 -0.000 0.000 0.308 14 V C 0.716 176.832 176.094 0.036 0.000 1.068 14 V CA 0.056 62.376 62.300 0.033 0.000 1.062 14 V CB 1.588 33.430 31.823 0.032 0.000 1.162 14 V HN 1.610 nan 8.190 nan 0.000 0.456 15 A N 1.653 124.493 122.820 0.032 0.000 2.538 15 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 15 A C -0.477 177.124 177.584 0.028 0.000 1.065 15 A CA -0.742 51.312 52.037 0.028 0.000 0.936 15 A CB 0.719 19.737 19.000 0.031 0.000 1.481 15 A HN 0.718 nan 8.150 nan 0.000 0.394 16 R N 0.765 121.280 120.500 0.024 0.000 2.438 16 R HA 0.486 4.826 4.340 -0.000 0.000 0.287 16 R C -0.747 175.565 176.300 0.021 0.000 1.077 16 R CA -0.170 55.929 56.100 -0.002 0.000 1.034 16 R CB 1.245 31.474 30.300 -0.119 0.000 0.993 16 R HN 0.360 nan 8.270 nan 0.000 0.459 17 V N 5.179 125.147 119.914 0.090 0.000 2.454 17 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 17 V C -0.580 175.683 176.094 0.281 0.000 0.993 17 V CA -0.565 61.857 62.300 0.203 0.000 0.836 17 V CB 0.534 32.458 31.823 0.169 0.000 1.055 17 V HN 0.699 nan 8.190 nan 0.000 0.452 18 F N 5.089 125.236 119.950 0.329 0.000 2.677 18 F HA 0.258 4.785 4.527 -0.000 0.000 0.358 18 F C 1.002 176.887 175.800 0.142 0.000 1.266 18 F CA -0.559 57.405 58.000 -0.059 0.000 1.262 18 F CB -0.074 38.675 39.000 -0.418 0.000 1.684 18 F HN 0.427 nan 8.300 nan 0.000 0.671 19 L N 1.560 123.039 121.223 0.427 0.000 2.540 19 L HA 0.296 4.636 4.340 -0.000 0.000 0.276 19 L C 0.125 177.244 176.870 0.415 0.000 1.212 19 L CA 0.186 55.316 54.840 0.483 0.000 0.893 19 L CB 0.184 42.579 42.059 0.560 0.000 1.138 19 L HN 0.383 nan 8.230 nan 0.000 0.491 20 R N 2.417 122.920 120.500 0.005 0.000 2.725 20 R HA 0.524 4.864 4.340 -0.000 0.000 0.277 20 R C -2.561 172.914 176.300 -1.376 0.000 0.987 20 R CA -2.077 53.712 56.100 -0.518 0.000 0.901 20 R CB 2.125 32.276 30.300 -0.248 0.000 1.207 20 R HN 0.382 nan 8.270 nan 0.000 0.463 21 P HA 0.028 nan 4.420 nan 0.000 0.271 21 P C -0.053 176.922 177.300 -0.543 0.000 1.228 21 P CA 0.553 62.966 63.100 -1.144 0.000 0.797 21 P CB 0.501 31.912 31.700 -0.483 0.000 0.914 22 G N -0.187 108.461 108.800 -0.254 0.000 2.357 22 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.289 22 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.289 22 G C 0.495 175.389 174.900 -0.009 0.000 1.302 22 G CA -0.040 44.994 45.100 -0.110 0.000 0.936 22 G HN 0.519 nan 8.290 nan 0.000 0.513 23 N N 0.038 118.741 118.700 0.005 0.000 2.002 23 N HA 0.010 4.750 4.740 -0.000 0.000 0.199 23 N C 1.676 177.226 175.510 0.067 0.000 1.067 23 N CA 4.030 57.100 53.050 0.035 0.000 0.870 23 N CB -0.394 38.109 38.487 0.026 0.000 1.073 23 N HN 1.756 nan 8.380 nan 0.000 0.432 24 G N -0.054 108.788 108.800 0.070 0.000 4.359 24 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.184 24 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.184 24 G C -0.552 174.399 174.900 0.084 0.000 1.095 24 G CA 0.395 45.553 45.100 0.096 0.000 0.970 24 G HN 0.669 nan 8.290 nan 0.000 0.317 25 K N 0.834 121.271 120.400 0.062 0.000 2.402 25 K HA 0.476 4.796 4.320 -0.000 0.000 0.265 25 K C -0.426 176.211 176.600 0.062 0.000 0.978 25 K CA 0.063 56.386 56.287 0.059 0.000 0.913 25 K CB 0.952 33.487 32.500 0.059 0.000 0.954 25 K HN 0.408 nan 8.250 nan 0.000 0.511 26 V N 0.315 120.267 119.914 0.064 0.000 2.971 26 V HA 0.312 4.432 4.120 -0.000 0.000 0.309 26 V C -0.649 175.473 176.094 0.047 0.000 1.130 26 V CA -1.103 61.231 62.300 0.056 0.000 0.964 26 V CB 2.214 34.074 31.823 0.062 0.000 1.029 26 V HN 0.999 nan 8.190 nan 0.000 0.427 27 T N 2.062 116.628 114.554 0.020 0.000 2.922 27 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 27 T C -0.188 174.470 174.700 -0.069 0.000 1.005 27 T CA -0.418 61.674 62.100 -0.013 0.000 1.061 27 T CB 1.713 70.568 68.868 -0.022 0.000 1.007 27 T HN 0.435 nan 8.240 nan 0.000 0.502 28 V N 3.775 123.615 119.914 -0.123 0.000 2.259 28 V HA 0.218 4.338 4.120 -0.000 0.000 0.267 28 V C 0.234 176.160 176.094 -0.281 0.000 1.051 28 V CA -0.709 61.464 62.300 -0.213 0.000 0.830 28 V CB -0.424 31.259 31.823 -0.234 0.000 1.080 28 V HN 0.994 nan 8.190 nan 0.000 0.467 29 N N 3.452 122.019 118.700 -0.222 0.000 2.690 29 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 29 N C 1.060 176.482 175.510 -0.148 0.000 1.125 29 N CA 1.760 54.711 53.050 -0.166 0.000 0.794 29 N CB -1.079 37.299 38.487 -0.182 0.000 1.152 29 N HN 1.174 nan 8.380 nan 0.000 0.571 30 G N -1.790 106.919 108.800 -0.153 0.000 2.273 30 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.162 30 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.162 30 G C -0.440 174.366 174.900 -0.158 0.000 1.006 30 G CA -0.078 44.947 45.100 -0.125 0.000 0.704 30 G HN 0.366 nan 8.290 nan 0.000 0.487 31 Q N 1.365 121.022 119.800 -0.238 0.000 2.891 31 Q HA 0.247 4.587 4.340 -0.000 0.000 0.242 31 Q C -1.101 174.827 176.000 -0.119 0.000 0.959 31 Q CA -0.743 54.920 55.803 -0.234 0.000 0.707 31 Q CB 1.603 30.020 28.738 -0.536 0.000 1.283 31 Q HN 0.368 nan 8.270 nan 0.000 0.480 32 D N 0.805 121.191 120.400 -0.024 0.000 2.478 32 D HA -0.102 4.538 4.640 -0.000 0.000 0.234 32 D C 0.495 176.874 176.300 0.132 0.000 1.154 32 D CA 0.332 54.365 54.000 0.054 0.000 0.874 32 D CB 0.671 41.508 40.800 0.061 0.000 1.198 32 D HN 0.405 nan 8.370 nan 0.000 0.455 33 F N 3.445 123.414 119.950 0.033 0.000 2.154 33 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 33 F C 1.950 177.800 175.800 0.083 0.000 1.087 33 F CA 1.486 59.523 58.000 0.062 0.000 1.274 33 F CB -0.017 39.019 39.000 0.060 0.000 1.009 33 F HN 0.420 nan 8.300 nan 0.000 0.485 34 N N 0.145 118.996 118.700 0.253 0.000 2.443 34 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 34 N C 1.034 176.583 175.510 0.065 0.000 1.037 34 N CA 1.310 54.455 53.050 0.157 0.000 0.896 34 N CB -0.167 38.401 38.487 0.134 0.000 0.959 34 N HN 0.444 nan 8.380 nan 0.000 0.442 35 E N -1.604 118.628 120.200 0.052 0.000 2.846 35 E HA 0.103 4.453 4.350 -0.000 0.000 0.211 35 E C -0.156 176.492 176.600 0.079 0.000 0.975 35 E CA -0.302 56.122 56.400 0.041 0.000 1.211 35 E CB 0.247 29.967 29.700 0.034 0.000 1.052 35 E HN 0.144 nan 8.360 nan 0.000 0.487 36 Y N -0.360 119.850 120.300 -0.149 0.000 3.131 36 Y HA 0.388 4.938 4.550 -0.000 0.000 0.163 36 Y C -0.596 175.225 175.900 -0.132 0.000 0.886 36 Y CA -0.695 57.299 58.100 -0.176 0.000 1.800 36 Y CB 0.023 38.299 38.460 -0.306 0.000 1.321 36 Y HN -0.130 nan 8.280 nan 0.000 0.387 37 F N 4.190 123.683 119.950 -0.763 0.000 2.531 37 F HA 0.045 4.572 4.527 -0.000 0.000 0.340 37 F C 0.791 176.146 175.800 -0.741 0.000 1.247 37 F CA -0.045 57.392 58.000 -0.939 0.000 1.027 37 F CB -0.120 38.179 39.000 -1.168 0.000 1.241 37 F HN 0.284 nan 8.300 nan 0.000 0.622 38 Q N 3.804 123.462 119.800 -0.235 0.000 2.426 38 Q HA 0.026 4.366 4.340 -0.000 0.000 0.253 38 Q C 1.243 177.157 176.000 -0.144 0.000 1.313 38 Q CA 0.474 56.181 55.803 -0.159 0.000 0.902 38 Q CB -0.040 28.643 28.738 -0.092 0.000 1.563 38 Q HN 0.931 nan 8.270 nan 0.000 0.517 39 G N 4.105 112.831 108.800 -0.123 0.000 2.380 39 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.298 39 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.298 39 G C 0.217 175.114 174.900 -0.005 0.000 0.989 39 G CA 0.209 45.314 45.100 0.008 0.000 0.836 39 G HN 0.668 nan 8.290 nan 0.000 0.511 40 L N 0.316 121.482 121.223 -0.095 0.000 2.791 40 L HA -0.033 4.307 4.340 -0.000 0.000 0.276 40 L C 2.338 179.200 176.870 -0.014 0.000 1.136 40 L CA -0.078 54.683 54.840 -0.133 0.000 1.008 40 L CB -0.127 41.714 42.059 -0.364 0.000 1.348 40 L HN 0.097 nan 8.230 nan 0.000 0.476 41 V N 3.626 123.528 119.914 -0.020 0.000 2.256 41 V HA -0.429 3.691 4.120 -0.000 0.000 0.256 41 V C 2.504 178.609 176.094 0.019 0.000 1.060 41 V CA 2.153 64.456 62.300 0.005 0.000 1.081 41 V CB -0.656 31.157 31.823 -0.016 0.000 0.709 41 V HN 0.874 nan 8.190 nan 0.000 0.471 42 R N 0.396 120.890 120.500 -0.010 0.000 2.070 42 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 42 R C 2.486 178.803 176.300 0.028 0.000 1.137 42 R CA 1.731 57.830 56.100 -0.001 0.000 0.945 42 R CB -1.617 28.670 30.300 -0.022 0.000 0.845 42 R HN 0.614 nan 8.270 nan 0.000 0.430 43 A N 1.370 124.206 122.820 0.026 0.000 1.929 43 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 43 A C 2.549 180.278 177.584 0.242 0.000 1.211 43 A CA 2.626 54.762 52.037 0.166 0.000 0.657 43 A CB -0.991 18.073 19.000 0.106 0.000 0.827 43 A HN 0.147 nan 8.150 nan 0.000 0.462 44 V N -0.315 119.750 119.914 0.251 0.000 2.282 44 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 44 V C 2.970 178.968 176.094 -0.159 0.000 1.057 44 V CA 2.138 64.389 62.300 -0.082 0.000 1.032 44 V CB -1.647 30.218 31.823 0.070 0.000 0.645 44 V HN 0.689 nan 8.190 nan 0.000 0.447 45 A N 0.346 123.127 122.820 -0.065 0.000 2.093 45 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 45 A C 2.431 179.951 177.584 -0.106 0.000 1.162 45 A CA 2.099 54.082 52.037 -0.090 0.000 0.655 45 A CB -0.887 18.079 19.000 -0.056 0.000 0.805 45 A HN 0.764 nan 8.150 nan 0.000 0.461 46 A N 0.000 122.773 122.820 -0.078 0.000 2.067 46 A HA -0.125 4.195 4.320 -0.000 0.000 0.224 46 A C 1.729 179.264 177.584 -0.082 0.000 1.172 46 A CA 1.720 53.725 52.037 -0.053 0.000 0.662 46 A CB -0.798 18.192 19.000 -0.017 0.000 0.814 46 A HN 1.314 nan 8.150 nan 0.000 0.468 47 L N -4.723 116.422 121.223 -0.130 0.000 3.141 47 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 47 L C 0.916 177.708 176.870 -0.131 0.000 1.281 47 L CA -0.022 54.749 54.840 -0.115 0.000 1.037 47 L CB 0.312 42.298 42.059 -0.121 0.000 1.407 47 L HN -0.015 nan 8.230 nan 0.000 0.566 48 E N 2.177 122.275 120.200 -0.170 0.000 2.108 48 E HA -0.169 4.181 4.350 -0.000 0.000 0.203 48 E C -0.512 175.979 176.600 -0.181 0.000 1.022 48 E CA 2.630 58.898 56.400 -0.220 0.000 0.823 48 E CB -0.932 28.534 29.700 -0.390 0.000 0.744 48 E HN 0.550 nan 8.360 nan 0.000 0.456 49 P HA -0.166 nan 4.420 nan 0.000 0.216 49 P C 1.455 178.703 177.300 -0.087 0.000 1.153 49 P CA 1.167 64.202 63.100 -0.108 0.000 0.848 49 P CB -0.026 31.631 31.700 -0.071 0.000 0.787 50 L N -0.840 120.340 121.223 -0.072 0.000 2.081 50 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 50 L C 2.960 179.795 176.870 -0.058 0.000 1.080 50 L CA 1.756 56.565 54.840 -0.051 0.000 0.754 50 L CB -0.596 41.439 42.059 -0.041 0.000 0.893 50 L HN -0.079 nan 8.230 nan 0.000 0.433 51 R N -0.544 119.911 120.500 -0.076 0.000 2.075 51 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 51 R C 2.346 178.604 176.300 -0.070 0.000 1.126 51 R CA 1.318 57.376 56.100 -0.070 0.000 0.963 51 R CB -0.563 29.687 30.300 -0.083 0.000 0.858 51 R HN 0.366 nan 8.270 nan 0.000 0.435 52 A N 0.650 123.419 122.820 -0.085 0.000 1.825 52 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 52 A C 2.183 179.714 177.584 -0.089 0.000 1.206 52 A CA 1.699 53.686 52.037 -0.083 0.000 0.609 52 A CB -1.078 17.868 19.000 -0.091 0.000 0.851 52 A HN 0.207 nan 8.150 nan 0.000 0.445 53 V N -2.309 117.539 119.914 -0.109 0.000 3.140 53 V HA -0.124 3.996 4.120 -0.000 0.000 0.269 53 V C 0.261 176.291 176.094 -0.107 0.000 1.149 53 V CA 1.667 63.878 62.300 -0.150 0.000 1.162 53 V CB -1.364 30.344 31.823 -0.192 0.000 0.756 53 V HN 0.637 nan 8.190 nan 0.000 0.523 54 D N -0.884 119.476 120.400 -0.068 0.000 2.983 54 D HA -0.266 4.374 4.640 -0.000 0.000 0.225 54 D C 1.120 177.413 176.300 -0.013 0.000 1.174 54 D CA 1.235 55.212 54.000 -0.038 0.000 0.831 54 D CB -1.302 39.477 40.800 -0.034 0.000 1.104 54 D HN 0.839 nan 8.370 nan 0.000 0.421 55 A N 0.113 122.926 122.820 -0.011 0.000 3.051 55 A HA 0.385 4.705 4.320 -0.000 0.000 0.187 55 A C 1.945 179.557 177.584 0.045 0.000 1.690 55 A CA 1.240 53.297 52.037 0.032 0.000 0.677 55 A CB -0.408 18.616 19.000 0.040 0.000 1.164 55 A HN 0.432 nan 8.150 nan 0.000 0.473 56 L N -2.536 118.720 121.223 0.054 0.000 3.783 56 L HA -0.282 4.058 4.340 -0.000 0.000 0.053 56 L C 1.232 178.158 176.870 0.094 0.000 4.185 56 L CA 1.412 56.289 54.840 0.062 0.000 0.841 56 L CB -1.466 40.608 42.059 0.025 0.000 3.418 56 L HN 0.882 nan 8.230 nan 0.000 0.835 57 G N -0.230 108.613 108.800 0.072 0.000 2.789 57 G HA2 0.265 4.225 3.960 -0.000 0.000 0.281 57 G HA3 0.265 4.225 3.960 -0.000 0.000 0.281 57 G C 0.652 175.614 174.900 0.103 0.000 0.708 57 G CA 0.698 45.845 45.100 0.078 0.000 2.067 57 G HN 0.584 nan 8.290 nan 0.000 0.554 58 R N 0.355 120.948 120.500 0.154 0.000 2.554 58 R HA 0.116 4.456 4.340 -0.000 0.000 0.121 58 R C -0.448 176.055 176.300 0.337 0.000 0.888 58 R CA -0.174 56.049 56.100 0.204 0.000 2.274 58 R CB 0.193 30.610 30.300 0.194 0.000 1.574 58 R HN 0.389 nan 8.270 nan 0.000 0.511 59 F N 0.687 120.675 119.950 0.062 0.000 3.124 59 F HA 0.537 5.064 4.527 -0.000 0.000 0.280 59 F C -0.933 174.896 175.800 0.047 0.000 1.519 59 F CA -0.454 57.580 58.000 0.056 0.000 0.994 59 F CB 1.222 40.265 39.000 0.071 0.000 1.823 59 F HN -0.174 nan 8.300 nan 0.000 0.390 60 D N 0.386 120.873 120.400 0.145 0.000 2.369 60 D HA 0.327 4.967 4.640 -0.000 0.000 0.185 60 D C -0.682 175.685 176.300 0.112 0.000 1.253 60 D CA -0.005 54.033 54.000 0.063 0.000 1.107 60 D CB 0.988 41.759 40.800 -0.048 0.000 1.588 60 D HN 0.620 nan 8.370 nan 0.000 0.561 61 A N 1.677 124.621 122.820 0.207 0.000 2.238 61 A HA 0.379 4.699 4.320 -0.000 0.000 0.276 61 A C -0.390 177.338 177.584 0.241 0.000 1.464 61 A CA 0.406 52.592 52.037 0.249 0.000 0.835 61 A CB 0.209 19.337 19.000 0.213 0.000 1.277 61 A HN 0.544 nan 8.150 nan 0.000 0.534 62 Y N -1.668 118.701 120.300 0.115 0.000 2.470 62 Y HA 0.648 5.198 4.550 -0.000 0.000 0.341 62 Y C -1.238 174.700 175.900 0.064 0.000 1.021 62 Y CA -1.231 56.925 58.100 0.094 0.000 1.025 62 Y CB 1.358 39.917 38.460 0.166 0.000 1.266 62 Y HN 0.479 nan 8.280 nan 0.000 0.448 63 I N 5.791 125.919 120.570 -0.738 0.000 2.447 63 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 63 I C -1.057 174.633 176.117 -0.712 0.000 1.023 63 I CA -0.538 60.410 61.300 -0.587 0.000 1.083 63 I CB 2.258 40.111 38.000 -0.244 0.000 1.245 63 I HN 0.718 nan 8.210 nan 0.000 0.434 64 T N 4.680 118.920 114.554 -0.524 0.000 4.009 64 T HA 0.142 4.492 4.350 -0.000 0.000 0.323 64 T C -0.791 173.843 174.700 -0.111 0.000 0.760 64 T CA -0.294 61.639 62.100 -0.280 0.000 0.987 64 T CB 1.491 70.240 68.868 -0.200 0.000 1.070 64 T HN 0.281 nan 8.240 nan 0.000 0.471 65 V N 3.535 123.418 119.914 -0.051 0.000 2.743 65 V HA 0.873 4.993 4.120 -0.000 0.000 0.301 65 V C -0.115 175.997 176.094 0.030 0.000 1.057 65 V CA -0.331 61.975 62.300 0.010 0.000 1.006 65 V CB 1.479 33.334 31.823 0.054 0.000 1.024 65 V HN 0.771 nan 8.190 nan 0.000 0.473 66 R N 3.475 124.000 120.500 0.040 0.000 2.707 66 R HA 0.599 4.939 4.340 -0.000 0.000 0.272 66 R C -0.273 176.054 176.300 0.044 0.000 1.011 66 R CA 0.439 56.565 56.100 0.043 0.000 0.893 66 R CB 1.669 31.995 30.300 0.043 0.000 1.233 66 R HN 1.631 nan 8.270 nan 0.000 0.464 67 G N 0.793 109.619 108.800 0.043 0.000 2.819 67 G HA2 0.197 4.157 3.960 -0.000 0.000 0.682 67 G HA3 0.197 4.157 3.960 -0.000 0.000 0.682 67 G C 0.372 175.297 174.900 0.042 0.000 1.481 67 G CA 0.048 45.171 45.100 0.039 0.000 0.904 67 G HN 1.508 nan 8.290 nan 0.000 0.563 68 G N -0.666 108.155 108.800 0.036 0.000 2.726 68 G HA2 0.420 4.380 3.960 -0.000 0.000 0.261 68 G HA3 0.420 4.380 3.960 -0.000 0.000 0.261 68 G C 1.095 176.019 174.900 0.039 0.000 1.352 68 G CA 0.809 45.930 45.100 0.035 0.000 0.906 68 G HN 2.545 nan 8.290 nan 0.000 0.566 69 G N -1.166 107.655 108.800 0.036 0.000 2.420 69 G HA2 0.524 4.484 3.960 -0.000 0.000 0.284 69 G HA3 0.524 4.484 3.960 -0.000 0.000 0.284 69 G C 0.915 175.844 174.900 0.047 0.000 1.177 69 G CA 0.371 45.493 45.100 0.036 0.000 0.841 69 G HN 0.798 nan 8.290 nan 0.000 0.527 70 K N 0.693 121.127 120.400 0.056 0.000 2.127 70 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 70 K C 2.782 179.414 176.600 0.053 0.000 1.047 70 K CA 1.812 58.147 56.287 0.081 0.000 0.927 70 K CB -0.052 32.496 32.500 0.079 0.000 0.716 70 K HN 0.461 nan 8.250 nan 0.000 0.450 71 S N -0.029 115.680 115.700 0.015 0.000 2.356 71 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 71 S C 1.899 176.516 174.600 0.030 0.000 1.032 71 S CA 1.534 59.737 58.200 0.006 0.000 1.005 71 S CB -0.288 62.907 63.200 -0.007 0.000 0.867 71 S HN 0.479 nan 8.310 nan 0.000 0.449 72 G N -0.299 108.521 108.800 0.033 0.000 2.956 72 G HA2 0.099 4.059 3.960 -0.000 0.000 0.207 72 G HA3 0.099 4.059 3.960 -0.000 0.000 0.207 72 G C 1.235 176.165 174.900 0.050 0.000 1.162 72 G CA -0.042 45.081 45.100 0.037 0.000 0.796 72 G HN 0.580 nan 8.290 nan 0.000 0.527 73 Q N -0.684 119.155 119.800 0.066 0.000 2.390 73 Q HA 0.241 4.581 4.340 -0.000 0.000 0.216 73 Q C 2.306 178.367 176.000 0.102 0.000 0.916 73 Q CA -0.028 55.825 55.803 0.084 0.000 0.911 73 Q CB 0.207 29.008 28.738 0.106 0.000 1.035 73 Q HN 0.494 nan 8.270 nan 0.000 0.541 74 I N 1.899 122.539 120.570 0.116 0.000 2.614 74 I HA -0.228 3.942 4.170 -0.000 0.000 0.258 74 I C 0.974 177.143 176.117 0.087 0.000 1.189 74 I CA 0.905 62.284 61.300 0.133 0.000 1.462 74 I CB -0.174 37.904 38.000 0.130 0.000 1.092 74 I HN 0.152 nan 8.210 nan 0.000 0.442 75 D N 1.477 121.920 120.400 0.071 0.000 2.333 75 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 75 D C 1.646 177.981 176.300 0.058 0.000 0.984 75 D CA 0.497 54.535 54.000 0.064 0.000 0.873 75 D CB 0.030 40.866 40.800 0.061 0.000 0.935 75 D HN 0.258 nan 8.370 nan 0.000 0.521 76 A N 0.664 123.517 122.820 0.056 0.000 2.604 76 A HA 0.232 4.552 4.320 -0.000 0.000 0.248 76 A C 1.435 179.045 177.584 0.044 0.000 1.466 76 A CA 0.050 52.114 52.037 0.046 0.000 1.222 76 A CB -1.006 18.021 19.000 0.045 0.000 0.945 76 A HN 0.180 nan 8.150 nan 0.000 0.600 77 I N -1.635 118.963 120.570 0.046 0.000 4.033 77 I HA 0.027 4.197 4.170 -0.000 0.000 0.296 77 I C 1.378 177.516 176.117 0.034 0.000 1.210 77 I CA -0.057 61.267 61.300 0.040 0.000 1.341 77 I CB -0.018 38.005 38.000 0.038 0.000 1.369 77 I HN 0.034 nan 8.210 nan 0.000 0.453 78 K N 1.580 122.004 120.400 0.040 0.000 2.442 78 K HA -0.033 4.287 4.320 -0.000 0.000 0.199 78 K C 1.795 178.421 176.600 0.043 0.000 1.044 78 K CA 1.065 57.379 56.287 0.046 0.000 0.941 78 K CB -0.169 32.381 32.500 0.083 0.000 0.759 78 K HN 0.299 nan 8.250 nan 0.000 0.472 79 L N -0.303 120.940 121.223 0.034 0.000 2.121 79 L HA 0.062 4.402 4.340 -0.000 0.000 0.200 79 L C 2.462 179.336 176.870 0.006 0.000 1.077 79 L CA 1.776 56.629 54.840 0.021 0.000 0.766 79 L CB -1.828 40.240 42.059 0.016 0.000 0.931 79 L HN 0.208 nan 8.230 nan 0.000 0.452 80 G N 0.376 109.180 108.800 0.006 0.000 2.442 80 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 80 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 80 G C 1.731 176.638 174.900 0.011 0.000 1.141 80 G CA 0.795 45.891 45.100 -0.007 0.000 0.763 80 G HN 0.269 nan 8.290 nan 0.000 0.554 81 I N 1.468 122.054 120.570 0.026 0.000 2.053 81 I HA -0.315 3.855 4.170 -0.000 0.000 0.236 81 I C 3.316 179.450 176.117 0.029 0.000 1.038 81 I CA 1.532 62.850 61.300 0.031 0.000 1.304 81 I CB -0.420 37.593 38.000 0.023 0.000 1.023 81 I HN 0.253 nan 8.210 nan 0.000 0.395 82 A N 0.324 123.158 122.820 0.023 0.000 1.978 82 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 82 A C 2.124 179.713 177.584 0.008 0.000 1.170 82 A CA 1.363 53.413 52.037 0.022 0.000 0.636 82 A CB -0.521 18.491 19.000 0.021 0.000 0.810 82 A HN 0.337 nan 8.150 nan 0.000 0.448 83 R N -0.844 119.650 120.500 -0.010 0.000 2.328 83 R HA 0.223 4.563 4.340 -0.000 0.000 0.206 83 R C 1.087 177.363 176.300 -0.040 0.000 0.990 83 R CA 0.814 56.889 56.100 -0.043 0.000 1.085 83 R CB -0.362 29.888 30.300 -0.083 0.000 0.998 83 R HN 0.592 nan 8.270 nan 0.000 0.484 84 A N 0.029 122.856 122.820 0.012 0.000 1.749 84 A HA 0.055 4.375 4.320 -0.000 0.000 0.187 84 A C 1.581 179.212 177.584 0.079 0.000 1.742 84 A CA -0.324 51.752 52.037 0.064 0.000 1.133 84 A CB -0.515 18.540 19.000 0.092 0.000 0.996 84 A HN 0.193 nan 8.150 nan 0.000 0.585 85 L N 0.909 122.174 121.223 0.069 0.000 2.129 85 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 85 L C 1.530 178.453 176.870 0.088 0.000 1.087 85 L CA 2.231 57.132 54.840 0.102 0.000 0.757 85 L CB -0.028 42.103 42.059 0.121 0.000 0.896 85 L HN 0.200 nan 8.230 nan 0.000 0.434 86 V N -0.714 119.232 119.914 0.055 0.000 3.608 86 V HA -0.011 4.109 4.120 -0.000 0.000 0.269 86 V C 2.023 178.097 176.094 -0.034 0.000 1.245 86 V CA 0.714 63.027 62.300 0.022 0.000 1.138 86 V CB -0.082 31.756 31.823 0.025 0.000 0.841 86 V HN 0.500 nan 8.190 nan 0.000 0.451 87 Q N -0.504 119.280 119.800 -0.025 0.000 2.019 87 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 87 Q C 2.239 178.163 176.000 -0.126 0.000 0.981 87 Q CA 1.277 57.039 55.803 -0.070 0.000 0.832 87 Q CB -0.356 28.364 28.738 -0.030 0.000 0.902 87 Q HN 0.578 nan 8.270 nan 0.000 0.461 88 Y N 2.061 122.246 120.300 -0.192 0.000 2.069 88 Y HA -0.195 4.355 4.550 -0.000 0.000 0.278 88 Y C 0.183 175.945 175.900 -0.230 0.000 1.175 88 Y CA 1.450 59.425 58.100 -0.209 0.000 1.134 88 Y CB -0.237 38.197 38.460 -0.043 0.000 0.965 88 Y HN 0.026 nan 8.280 nan 0.000 0.498 89 N N 2.053 120.487 118.700 -0.443 0.000 2.699 89 N HA 0.188 4.928 4.740 -0.000 0.000 0.232 89 N C -2.019 173.290 175.510 -0.335 0.000 1.027 89 N CA -1.692 50.961 53.050 -0.661 0.000 0.920 89 N CB 1.188 39.020 38.487 -1.091 0.000 1.148 89 N HN 0.211 nan 8.380 nan 0.000 0.509 90 P HA -0.155 nan 4.420 nan 0.000 0.216 90 P C 0.673 177.931 177.300 -0.071 0.000 1.153 90 P CA 1.142 64.160 63.100 -0.136 0.000 0.848 90 P CB 0.492 32.111 31.700 -0.136 0.000 0.787 91 D N -0.859 119.488 120.400 -0.090 0.000 2.263 91 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 91 D C 1.178 177.577 176.300 0.165 0.000 0.971 91 D CA 0.534 54.541 54.000 0.012 0.000 0.867 91 D CB -0.827 39.971 40.800 -0.002 0.000 0.929 91 D HN 0.269 nan 8.370 nan 0.000 0.492 92 Y N -0.231 120.023 120.300 -0.077 0.000 2.544 92 Y HA 0.083 4.633 4.550 -0.000 0.000 0.356 92 Y C 1.984 177.858 175.900 -0.043 0.000 1.173 92 Y CA -0.528 57.536 58.100 -0.060 0.000 1.318 92 Y CB 0.105 38.524 38.460 -0.068 0.000 1.207 92 Y HN -0.055 nan 8.280 nan 0.000 0.490 93 R N -0.287 120.273 120.500 0.101 0.000 2.206 93 R HA 0.044 4.384 4.340 -0.000 0.000 0.198 93 R C 2.313 178.627 176.300 0.023 0.000 0.986 93 R CA 0.790 56.918 56.100 0.046 0.000 1.029 93 R CB 0.065 30.380 30.300 0.025 0.000 0.966 93 R HN 0.348 nan 8.270 nan 0.000 0.487 94 A N 1.659 124.490 122.820 0.020 0.000 1.883 94 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 94 A C 1.540 179.118 177.584 -0.010 0.000 1.186 94 A CA 1.421 53.460 52.037 0.003 0.000 0.624 94 A CB -0.180 18.821 19.000 0.002 0.000 0.822 94 A HN 0.115 nan 8.150 nan 0.000 0.444 95 K N -0.511 119.870 120.400 -0.032 0.000 2.525 95 K HA 0.089 4.409 4.320 -0.000 0.000 0.192 95 K C 1.502 178.085 176.600 -0.028 0.000 1.029 95 K CA 0.321 56.579 56.287 -0.048 0.000 1.029 95 K CB -0.418 32.020 32.500 -0.104 0.000 0.814 95 K HN 0.459 nan 8.250 nan 0.000 0.503 96 L N 1.488 122.706 121.223 -0.009 0.000 2.068 96 L HA -0.033 4.307 4.340 -0.000 0.000 0.204 96 L C 1.920 178.808 176.870 0.030 0.000 1.076 96 L CA 1.678 56.525 54.840 0.012 0.000 0.753 96 L CB -0.205 41.866 42.059 0.021 0.000 0.910 96 L HN -0.139 nan 8.230 nan 0.000 0.439 97 K N 0.122 120.535 120.400 0.022 0.000 2.074 97 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 97 K C 0.067 176.687 176.600 0.034 0.000 1.048 97 K CA 1.820 58.121 56.287 0.024 0.000 0.926 97 K CB -1.861 30.645 32.500 0.011 0.000 0.713 97 K HN 0.344 nan 8.250 nan 0.000 0.444 98 P HA -0.158 nan 4.420 nan 0.000 0.218 98 P C 1.280 178.635 177.300 0.092 0.000 1.146 98 P CA 0.976 64.101 63.100 0.042 0.000 0.820 98 P CB 0.175 31.890 31.700 0.024 0.000 0.778 99 L N -2.832 118.472 121.223 0.134 0.000 2.265 99 L HA 0.221 4.561 4.340 -0.000 0.000 0.195 99 L C 2.051 179.095 176.870 0.289 0.000 1.083 99 L CA 2.002 57.036 54.840 0.323 0.000 0.798 99 L CB -2.005 40.220 42.059 0.276 0.000 0.989 99 L HN 0.145 nan 8.230 nan 0.000 0.472 100 G N -0.310 108.593 108.800 0.171 0.000 2.186 100 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.266 100 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.266 100 G C 0.877 175.813 174.900 0.060 0.000 0.982 100 G CA 0.743 45.885 45.100 0.070 0.000 0.670 100 G HN 0.276 nan 8.290 nan 0.000 0.533 101 F N 0.476 120.420 119.950 -0.009 0.000 2.529 101 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 101 F C 2.376 178.173 175.800 -0.005 0.000 1.114 101 F CA 1.339 59.334 58.000 -0.008 0.000 1.467 101 F CB -0.155 38.840 39.000 -0.009 0.000 1.096 101 F HN 0.390 nan 8.300 nan 0.000 0.586 102 L N -1.415 119.894 121.223 0.144 0.000 2.713 102 L HA 0.138 4.478 4.340 -0.000 0.000 0.245 102 L C 0.158 177.052 176.870 0.040 0.000 1.169 102 L CA 0.172 55.062 54.840 0.082 0.000 0.962 102 L CB -1.468 40.627 42.059 0.060 0.000 1.161 102 L HN -0.192 nan 8.230 nan 0.000 0.427 103 T N 1.503 116.069 114.554 0.020 0.000 2.910 103 T HA 0.156 4.506 4.350 -0.000 0.000 0.323 103 T C 0.383 175.082 174.700 -0.002 0.000 1.091 103 T CA -0.423 61.673 62.100 -0.007 0.000 0.960 103 T CB 0.548 69.392 68.868 -0.040 0.000 1.024 103 T HN 0.231 nan 8.240 nan 0.000 0.509 104 R N 4.025 124.530 120.500 0.008 0.000 2.357 104 R HA -0.008 4.332 4.340 -0.000 0.000 0.330 104 R C -0.882 175.419 176.300 0.002 0.000 1.102 104 R CA -0.223 55.884 56.100 0.012 0.000 0.974 104 R CB -0.120 30.189 30.300 0.016 0.000 1.002 104 R HN 0.511 nan 8.270 nan 0.000 0.463 105 D N 4.302 124.700 120.400 -0.003 0.000 2.412 105 D HA -0.022 4.618 4.640 -0.000 0.000 0.257 105 D C 0.766 177.064 176.300 -0.002 0.000 1.217 105 D CA 0.296 54.290 54.000 -0.009 0.000 0.897 105 D CB 1.240 42.031 40.800 -0.015 0.000 1.132 105 D HN 0.575 nan 8.370 nan 0.000 0.493 106 A N 4.156 126.975 122.820 -0.003 0.000 2.263 106 A HA -0.143 4.177 4.320 -0.000 0.000 0.205 106 A C 0.824 178.408 177.584 0.001 0.000 1.226 106 A CA 0.061 52.098 52.037 0.001 0.000 0.810 106 A CB -0.345 18.655 19.000 0.000 0.000 0.784 106 A HN 0.442 nan 8.150 nan 0.000 0.486 107 R N 0.164 120.663 120.500 -0.001 0.000 2.474 107 R HA 0.294 4.634 4.340 -0.000 0.000 0.339 107 R C -0.932 175.369 176.300 0.002 0.000 1.033 107 R CA 0.023 56.122 56.100 -0.001 0.000 0.997 107 R CB -0.091 30.207 30.300 -0.003 0.000 0.963 107 R HN 0.138 nan 8.270 nan 0.000 0.438 108 V N 2.902 122.818 119.914 0.003 0.000 2.962 108 V HA 0.170 4.290 4.120 -0.000 0.000 0.313 108 V C 0.244 176.341 176.094 0.004 0.000 1.099 108 V CA -1.210 61.093 62.300 0.005 0.000 0.971 108 V CB 2.455 34.282 31.823 0.007 0.000 1.028 108 V HN 0.398 nan 8.190 nan 0.000 0.430 109 V N 2.696 122.613 119.914 0.005 0.000 2.486 109 V HA -0.025 4.095 4.120 -0.000 0.000 0.290 109 V C 0.861 176.958 176.094 0.004 0.000 0.991 109 V CA 0.511 62.814 62.300 0.004 0.000 1.142 109 V CB -0.567 31.259 31.823 0.005 0.000 0.926 109 V HN 0.956 nan 8.190 nan 0.000 0.472 110 E N 4.739 124.940 120.200 0.002 0.000 2.468 110 E HA 0.002 4.351 4.350 -0.000 0.000 0.263 110 E C 0.728 177.330 176.600 0.002 0.000 1.192 110 E CA -0.509 55.892 56.400 0.001 0.000 1.016 110 E CB 0.458 30.157 29.700 -0.003 0.000 0.980 110 E HN 0.667 nan 8.360 nan 0.000 0.467 111 R N 3.098 123.600 120.500 0.002 0.000 2.410 111 R HA 0.115 4.455 4.340 -0.000 0.000 0.288 111 R C -0.443 175.855 176.300 -0.003 0.000 1.051 111 R CA -0.297 55.806 56.100 0.004 0.000 1.021 111 R CB 0.919 31.225 30.300 0.010 0.000 1.032 111 R HN 0.503 nan 8.270 nan 0.000 0.481 112 K N 3.122 123.522 120.400 -0.001 0.000 2.355 112 K HA -0.019 4.301 4.320 -0.000 0.000 0.270 112 K C -0.438 176.147 176.600 -0.025 0.000 1.003 112 K CA -0.046 56.233 56.287 -0.013 0.000 0.957 112 K CB 0.727 33.230 32.500 0.005 0.000 0.939 112 K HN 0.464 nan 8.250 nan 0.000 0.482 113 K N 1.431 121.781 120.400 -0.082 0.000 2.727 113 K HA 0.142 4.462 4.320 -0.000 0.000 0.299 113 K C -0.584 175.974 176.600 -0.070 0.000 0.996 113 K CA 0.030 56.248 56.287 -0.114 0.000 1.212 113 K CB 0.029 32.330 32.500 -0.332 0.000 1.529 113 K HN 0.524 nan 8.250 nan 0.000 0.646 114 Y N -0.143 120.153 120.300 -0.008 0.000 2.889 114 Y HA 0.345 4.895 4.550 -0.000 0.000 0.367 114 Y C 0.832 176.726 175.900 -0.011 0.000 1.197 114 Y CA -0.059 58.038 58.100 -0.005 0.000 1.993 114 Y CB -0.644 37.814 38.460 -0.003 0.000 2.112 114 Y HN 0.609 nan 8.280 nan 0.000 0.413 115 G N 0.336 109.116 108.800 -0.034 0.000 2.307 115 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.210 115 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.210 115 G C 0.292 175.090 174.900 -0.170 0.000 1.005 115 G CA -0.639 44.432 45.100 -0.048 0.000 0.634 115 G HN 0.294 nan 8.290 nan 0.000 0.496 116 K N 2.121 122.337 120.400 -0.307 0.000 2.366 116 K HA 0.112 4.432 4.320 -0.000 0.000 0.279 116 K C 1.698 178.180 176.600 -0.196 0.000 1.098 116 K CA 0.008 56.079 56.287 -0.359 0.000 1.087 116 K CB 0.018 32.297 32.500 -0.367 0.000 0.901 116 K HN 0.520 nan 8.250 nan 0.000 0.463 117 H N 2.810 121.837 119.070 -0.071 0.000 2.708 117 H HA -0.196 4.360 4.556 -0.000 0.000 0.294 117 H C 0.434 175.735 175.328 -0.044 0.000 1.048 117 H CA 1.557 57.575 56.048 -0.049 0.000 1.090 117 H CB 0.016 29.754 29.762 -0.041 0.000 1.475 117 H HN 0.402 nan 8.280 nan 0.000 0.721 118 K N 0.967 121.436 120.400 0.115 0.000 2.994 118 K HA 0.432 4.752 4.320 -0.000 0.000 0.231 118 K C 0.644 177.246 176.600 0.003 0.000 1.174 118 K CA 0.417 56.730 56.287 0.043 0.000 1.221 118 K CB 0.664 33.188 32.500 0.041 0.000 1.166 118 K HN 0.498 nan 8.250 nan 0.000 0.453 119 A N 1.236 124.040 122.820 -0.028 0.000 3.930 119 A HA -0.259 4.061 4.320 -0.000 0.000 0.267 119 A C 0.857 178.409 177.584 -0.055 0.000 0.971 119 A CA 1.676 53.684 52.037 -0.049 0.000 1.197 119 A CB -0.937 18.048 19.000 -0.025 0.000 1.073 119 A HN 0.550 nan 8.150 nan 0.000 0.871 120 R N -2.092 118.384 120.500 -0.040 0.000 2.485 120 R HA 0.225 4.565 4.340 -0.000 0.000 0.235 120 R C -0.675 175.615 176.300 -0.017 0.000 1.306 120 R CA -0.341 55.739 56.100 -0.035 0.000 1.397 120 R CB 0.577 30.866 30.300 -0.018 0.000 1.416 120 R HN 0.254 nan 8.270 nan 0.000 0.781 121 R N 0.962 121.445 120.500 -0.029 0.000 2.512 121 R HA 0.562 4.902 4.340 -0.000 0.000 0.291 121 R C -1.862 174.401 176.300 -0.062 0.000 1.097 121 R CA -0.448 55.669 56.100 0.029 0.000 0.940 121 R CB 1.899 32.276 30.300 0.128 0.000 1.198 121 R HN 0.300 nan 8.270 nan 0.000 0.429 122 A N 5.966 128.770 122.820 -0.026 0.000 2.355 122 A HA 0.773 5.093 4.320 -0.000 0.000 0.317 122 A C -2.135 175.473 177.584 0.040 0.000 1.094 122 A CA -1.308 50.674 52.037 -0.090 0.000 0.764 122 A CB 0.919 19.908 19.000 -0.019 0.000 1.230 122 A HN 0.543 nan 8.150 nan 0.000 0.448 123 P HA 0.118 nan 4.420 nan 0.000 0.273 123 P C -0.421 176.806 177.300 -0.122 0.000 1.258 123 P CA -0.067 63.051 63.100 0.030 0.000 0.802 123 P CB 0.375 32.082 31.700 0.012 0.000 1.040 124 Q N -0.871 118.830 119.800 -0.164 0.000 2.162 124 Q HA 0.475 4.815 4.340 -0.000 0.000 0.197 124 Q C -1.091 174.654 176.000 -0.426 0.000 1.013 124 Q CA -0.613 55.114 55.803 -0.127 0.000 1.040 124 Q CB 0.506 29.232 28.738 -0.019 0.000 1.114 124 Q HN 0.392 nan 8.270 nan 0.000 0.547 125 Y N -0.650 119.659 120.300 0.015 0.000 2.553 125 Y HA 0.352 4.902 4.550 -0.000 0.000 0.347 125 Y C 0.138 176.044 175.900 0.010 0.000 1.019 125 Y CA -0.509 57.599 58.100 0.013 0.000 1.032 125 Y CB 2.565 41.032 38.460 0.010 0.000 1.284 125 Y HN 0.943 nan 8.280 nan 0.000 0.466 126 S N 0.539 116.329 115.700 0.150 0.000 3.006 126 S HA 0.368 4.838 4.470 -0.000 0.000 0.225 126 S C -0.134 174.516 174.600 0.083 0.000 1.097 126 S CA -0.889 57.363 58.200 0.087 0.000 1.260 126 S CB 0.036 63.266 63.200 0.050 0.000 1.085 126 S HN 0.551 nan 8.310 nan 0.000 0.568 127 K N 1.047 121.481 120.400 0.056 0.000 2.472 127 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 127 K C -0.457 176.171 176.600 0.046 0.000 1.028 127 K CA 0.279 56.592 56.287 0.042 0.000 1.045 127 K CB 0.210 32.728 32.500 0.030 0.000 0.902 127 K HN 0.401 nan 8.250 nan 0.000 0.478 128 R N 0.000 120.520 120.500 0.033 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.113 56.100 0.022 0.000 0.921 128 R CB 0.000 30.306 30.300 0.010 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535