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 2uxd_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 0.000 176.507 176.600 -0.155 0.000 1.382 2 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 2 E CB 0.000 29.619 29.700 -0.135 0.000 0.812 3 Q N -0.592 118.976 119.800 -0.386 0.000 2.386 3 Q HA 0.527 4.867 4.340 -0.000 0.000 0.274 3 Q C -1.949 173.736 176.000 -0.526 0.000 1.011 3 Q CA -0.535 55.112 55.803 -0.260 0.000 0.867 3 Q CB 1.985 30.639 28.738 -0.140 0.000 1.409 3 Q HN 0.139 nan 8.270 nan 0.000 0.395 4 Y N 0.625 121.078 120.300 0.255 0.000 2.513 4 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 4 Y C -1.050 175.075 175.900 0.376 0.000 1.055 4 Y CA -0.719 57.551 58.100 0.283 0.000 1.020 4 Y CB 1.478 40.097 38.460 0.266 0.000 1.301 4 Y HN 0.647 nan 8.280 nan 0.000 0.453 5 Y N 0.357 120.844 120.300 0.311 0.000 2.564 5 Y HA 0.798 5.348 4.550 -0.000 0.000 0.347 5 Y C 0.344 176.298 175.900 0.089 0.000 1.284 5 Y CA -0.956 57.255 58.100 0.185 0.000 1.449 5 Y CB 2.036 40.590 38.460 0.156 0.000 1.606 5 Y HN 0.732 nan 8.280 nan 0.000 0.594 6 G N 1.800 110.387 108.800 -0.355 0.000 2.681 6 G HA2 0.029 3.989 3.960 -0.000 0.000 0.210 6 G HA3 0.029 3.989 3.960 -0.000 0.000 0.210 6 G C -1.509 173.066 174.900 -0.543 0.000 3.399 6 G CA -0.818 44.054 45.100 -0.381 0.000 0.649 6 G HN 0.485 nan 8.290 nan 0.000 0.428 7 T N 1.260 115.356 114.554 -0.763 0.000 2.834 7 T HA 0.541 4.891 4.350 -0.000 0.000 0.298 7 T C 0.861 175.434 174.700 -0.211 0.000 0.966 7 T CA 0.847 62.670 62.100 -0.463 0.000 1.141 7 T CB 1.555 70.197 68.868 -0.377 0.000 0.905 7 T HN 1.022 nan 8.240 nan 0.000 0.535 8 G N 2.991 111.716 108.800 -0.124 0.000 2.513 8 G HA2 0.682 4.642 3.960 -0.000 0.000 0.317 8 G HA3 0.682 4.642 3.960 -0.000 0.000 0.317 8 G C -0.850 174.031 174.900 -0.032 0.000 1.277 8 G CA -0.837 44.223 45.100 -0.066 0.000 0.955 8 G HN 0.586 nan 8.290 nan 0.000 0.484 9 R N 0.160 120.648 120.500 -0.021 0.000 2.771 9 R HA 0.781 5.121 4.340 -0.000 0.000 0.274 9 R C -1.102 175.198 176.300 0.000 0.000 0.987 9 R CA -1.077 55.019 56.100 -0.006 0.000 0.908 9 R CB 2.761 33.058 30.300 -0.006 0.000 1.213 9 R HN 0.541 nan 8.270 nan 0.000 0.468 10 R N 1.092 121.595 120.500 0.005 0.000 2.633 10 R HA 0.096 4.436 4.340 -0.000 0.000 0.256 10 R C -1.255 175.048 176.300 0.005 0.000 1.131 10 R CA -0.755 55.348 56.100 0.004 0.000 0.994 10 R CB 0.647 30.948 30.300 0.002 0.000 1.261 10 R HN 0.627 nan 8.270 nan 0.000 0.446 11 K N 3.216 123.617 120.400 0.003 0.000 3.010 11 K HA -0.308 4.012 4.320 -0.000 0.000 0.255 11 K C -0.880 175.724 176.600 0.007 0.000 0.929 11 K CA 1.913 58.201 56.287 0.003 0.000 0.687 11 K CB -0.872 31.627 32.500 -0.002 0.000 1.304 11 K HN 0.878 nan 8.250 nan 0.000 0.479 12 E N -2.695 117.510 120.200 0.009 0.000 2.271 12 E HA -0.200 4.150 4.350 -0.000 0.000 0.215 12 E C -1.338 175.273 176.600 0.019 0.000 1.256 12 E CA 0.555 56.963 56.400 0.013 0.000 0.678 12 E CB -1.388 28.320 29.700 0.013 0.000 1.187 12 E HN 0.608 nan 8.360 nan 0.000 0.392 13 A N 1.710 124.543 122.820 0.021 0.000 2.497 13 A HA 0.527 4.847 4.320 -0.000 0.000 0.280 13 A C -0.499 177.103 177.584 0.029 0.000 1.065 13 A CA -0.335 51.721 52.037 0.031 0.000 0.781 13 A CB 1.416 20.437 19.000 0.035 0.000 1.289 13 A HN 0.206 nan 8.150 nan 0.000 0.415 14 V N 1.231 121.164 119.914 0.031 0.000 2.546 14 V HA 0.694 4.814 4.120 -0.000 0.000 0.284 14 V C 0.669 176.778 176.094 0.025 0.000 1.050 14 V CA 0.255 62.570 62.300 0.024 0.000 0.981 14 V CB 1.365 33.204 31.823 0.026 0.000 0.990 14 V HN 1.390 nan 8.190 nan 0.000 0.474 15 A N 5.139 127.965 122.820 0.010 0.000 2.605 15 A HA 0.540 4.860 4.320 -0.000 0.000 0.293 15 A C -0.034 177.529 177.584 -0.035 0.000 1.216 15 A CA -0.712 51.326 52.037 0.001 0.000 0.742 15 A CB 0.447 19.464 19.000 0.028 0.000 1.170 15 A HN 0.792 nan 8.150 nan 0.000 0.443 16 R N 0.963 121.433 120.500 -0.051 0.000 2.489 16 R HA 0.400 4.740 4.340 -0.000 0.000 0.287 16 R C -0.485 175.659 176.300 -0.261 0.000 1.053 16 R CA 0.238 56.285 56.100 -0.089 0.000 1.036 16 R CB 0.764 30.986 30.300 -0.131 0.000 0.966 16 R HN 0.462 nan 8.270 nan 0.000 0.432 17 V N 4.235 123.987 119.914 -0.270 0.000 2.815 17 V HA 0.541 4.661 4.120 -0.000 0.000 0.314 17 V C -0.563 175.256 176.094 -0.458 0.000 1.064 17 V CA -0.719 61.423 62.300 -0.265 0.000 0.952 17 V CB 1.823 33.598 31.823 -0.081 0.000 1.020 17 V HN 0.608 nan 8.190 nan 0.000 0.439 18 F N 2.924 122.997 119.950 0.205 0.000 2.915 18 F HA 0.494 5.021 4.527 -0.000 0.000 0.350 18 F C -0.547 175.384 175.800 0.219 0.000 1.248 18 F CA -0.460 57.675 58.000 0.224 0.000 1.084 18 F CB 1.380 40.519 39.000 0.231 0.000 1.391 18 F HN 0.146 nan 8.300 nan 0.000 0.548 19 L N 4.927 126.416 121.223 0.444 0.000 2.265 19 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 19 L C -0.389 176.828 176.870 0.580 0.000 1.033 19 L CA -0.497 54.612 54.840 0.449 0.000 0.814 19 L CB 1.458 43.661 42.059 0.239 0.000 1.203 19 L HN 0.599 nan 8.230 nan 0.000 0.423 20 R N 3.602 124.341 120.500 0.398 0.000 2.621 20 R HA 0.490 4.830 4.340 -0.000 0.000 0.292 20 R C -2.554 173.720 176.300 -0.044 0.000 0.969 20 R CA -1.983 54.225 56.100 0.180 0.000 0.887 20 R CB 1.797 32.152 30.300 0.091 0.000 1.180 20 R HN 0.274 nan 8.270 nan 0.000 0.450 21 P HA -0.005 nan 4.420 nan 0.000 0.269 21 P C 0.194 177.379 177.300 -0.190 0.000 1.200 21 P CA 0.611 63.479 63.100 -0.387 0.000 0.779 21 P CB 0.604 32.141 31.700 -0.272 0.000 0.841 22 G N 0.149 108.845 108.800 -0.174 0.000 2.286 22 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.118 22 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.118 22 G C -0.043 174.825 174.900 -0.052 0.000 1.267 22 G CA 0.261 45.312 45.100 -0.082 0.000 1.171 22 G HN 0.587 nan 8.290 nan 0.000 0.465 23 N N -1.096 117.594 118.700 -0.017 0.000 2.336 23 N HA 0.460 5.200 4.740 -0.000 0.000 0.191 23 N C 1.285 176.807 175.510 0.021 0.000 1.266 23 N CA 0.712 53.763 53.050 0.001 0.000 1.082 23 N CB 0.600 39.089 38.487 0.003 0.000 1.349 23 N HN 1.115 nan 8.380 nan 0.000 0.442 24 G N 0.430 109.243 108.800 0.022 0.000 4.818 24 G HA2 0.062 4.022 3.960 -0.000 0.000 0.253 24 G HA3 0.062 4.022 3.960 -0.000 0.000 0.253 24 G C -0.891 174.019 174.900 0.017 0.000 0.986 24 G CA -0.377 44.735 45.100 0.021 0.000 0.785 24 G HN 0.433 nan 8.290 nan 0.000 0.325 25 K N 1.245 121.662 120.400 0.028 0.000 2.307 25 K HA 0.309 4.629 4.320 -0.000 0.000 0.219 25 K C -0.210 176.419 176.600 0.048 0.000 1.220 25 K CA -0.289 56.020 56.287 0.036 0.000 1.208 25 K CB 0.337 32.857 32.500 0.034 0.000 1.270 25 K HN -0.023 nan 8.250 nan 0.000 0.225 26 V N 2.605 122.535 119.914 0.027 0.000 2.479 26 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 26 V C 0.398 176.534 176.094 0.069 0.000 1.031 26 V CA -0.039 62.269 62.300 0.014 0.000 1.038 26 V CB 0.887 32.633 31.823 -0.129 0.000 0.981 26 V HN 0.650 nan 8.190 nan 0.000 0.478 27 T N 4.467 119.078 114.554 0.095 0.000 2.945 27 T HA 0.725 5.075 4.350 -0.000 0.000 0.286 27 T C -0.521 174.191 174.700 0.020 0.000 1.025 27 T CA -0.514 61.641 62.100 0.092 0.000 1.039 27 T CB 1.980 70.953 68.868 0.176 0.000 1.068 27 T HN 0.377 nan 8.240 nan 0.000 0.497 28 V N 2.580 122.444 119.914 -0.083 0.000 2.655 28 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 28 V C 0.287 176.101 176.094 -0.468 0.000 1.082 28 V CA -1.021 61.131 62.300 -0.246 0.000 0.899 28 V CB 1.404 33.078 31.823 -0.249 0.000 1.014 28 V HN 1.008 nan 8.190 nan 0.000 0.429 29 N N 3.601 122.014 118.700 -0.479 0.000 2.677 29 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 29 N C 1.007 176.310 175.510 -0.346 0.000 1.073 29 N CA 2.354 55.119 53.050 -0.474 0.000 0.737 29 N CB -0.685 37.375 38.487 -0.711 0.000 0.999 29 N HN 1.636 nan 8.380 nan 0.000 0.543 30 G N -2.072 106.598 108.800 -0.217 0.000 3.642 30 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.205 30 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.205 30 G C -0.180 174.682 174.900 -0.063 0.000 1.526 30 G CA 0.144 45.199 45.100 -0.075 0.000 1.097 30 G HN 0.567 nan 8.290 nan 0.000 0.596 31 Q N 1.446 121.173 119.800 -0.122 0.000 2.454 31 Q HA 0.389 4.729 4.340 -0.000 0.000 0.247 31 Q C -0.268 175.705 176.000 -0.045 0.000 1.028 31 Q CA -0.234 55.536 55.803 -0.056 0.000 0.910 31 Q CB 0.759 29.487 28.738 -0.017 0.000 1.276 31 Q HN 0.485 nan 8.270 nan 0.000 0.489 32 D N 0.056 120.464 120.400 0.014 0.000 2.368 32 D HA -0.055 4.585 4.640 -0.000 0.000 0.240 32 D C 0.592 176.940 176.300 0.080 0.000 1.169 32 D CA 0.010 54.046 54.000 0.060 0.000 0.906 32 D CB 0.607 41.451 40.800 0.073 0.000 1.187 32 D HN 0.359 nan 8.370 nan 0.000 0.435 33 F N 2.616 122.536 119.950 -0.050 0.000 2.070 33 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 33 F C 1.967 177.757 175.800 -0.016 0.000 1.189 33 F CA 1.682 59.647 58.000 -0.058 0.000 1.223 33 F CB -0.624 38.386 39.000 0.017 0.000 0.939 33 F HN 0.446 nan 8.300 nan 0.000 0.531 34 N N 0.566 119.324 118.700 0.097 0.000 2.724 34 N HA -0.151 4.589 4.740 -0.000 0.000 0.198 34 N C 0.933 176.436 175.510 -0.011 0.000 1.301 34 N CA 0.933 53.983 53.050 0.001 0.000 0.942 34 N CB -0.247 38.298 38.487 0.097 0.000 1.033 34 N HN 0.442 nan 8.380 nan 0.000 0.447 35 E N -1.331 118.860 120.200 -0.014 0.000 2.562 35 E HA 0.056 4.406 4.350 -0.000 0.000 0.214 35 E C 0.493 177.106 176.600 0.023 0.000 0.979 35 E CA -0.129 56.276 56.400 0.008 0.000 1.002 35 E CB 0.164 29.880 29.700 0.028 0.000 1.048 35 E HN 0.269 nan 8.360 nan 0.000 0.488 36 Y N -1.151 119.004 120.300 -0.242 0.000 2.572 36 Y HA 0.390 4.940 4.550 -0.000 0.000 0.274 36 Y C -0.312 175.478 175.900 -0.184 0.000 1.135 36 Y CA -0.160 57.754 58.100 -0.311 0.000 1.230 36 Y CB 0.755 38.867 38.460 -0.580 0.000 1.293 36 Y HN -0.096 nan 8.280 nan 0.000 0.501 37 F N 2.746 122.535 119.950 -0.268 0.000 2.366 37 F HA 0.335 4.862 4.527 -0.000 0.000 0.328 37 F C 0.073 175.717 175.800 -0.260 0.000 1.180 37 F CA -0.895 56.889 58.000 -0.360 0.000 1.232 37 F CB 0.305 38.990 39.000 -0.526 0.000 1.513 37 F HN -0.171 nan 8.300 nan 0.000 0.540 38 Q N 0.438 120.227 119.800 -0.019 0.000 2.235 38 Q HA 0.270 4.610 4.340 -0.000 0.000 0.250 38 Q C 1.075 177.052 176.000 -0.039 0.000 0.909 38 Q CA 0.309 56.093 55.803 -0.031 0.000 0.910 38 Q CB 1.811 30.530 28.738 -0.032 0.000 1.223 38 Q HN 0.851 nan 8.270 nan 0.000 0.432 39 G N 2.388 111.169 108.800 -0.031 0.000 2.200 39 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 39 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 39 G C 0.098 174.968 174.900 -0.050 0.000 0.986 39 G CA 0.448 45.528 45.100 -0.034 0.000 0.677 39 G HN 0.488 nan 8.290 nan 0.000 0.532 40 L N 1.249 122.432 121.223 -0.067 0.000 2.353 40 L HA 0.261 4.601 4.340 -0.000 0.000 0.269 40 L C 1.863 178.680 176.870 -0.088 0.000 1.085 40 L CA -0.927 53.850 54.840 -0.104 0.000 0.938 40 L CB 1.210 43.160 42.059 -0.180 0.000 1.312 40 L HN -0.038 nan 8.230 nan 0.000 0.429 41 V N 1.198 121.077 119.914 -0.059 0.000 3.061 41 V HA -0.266 3.854 4.120 -0.000 0.000 0.269 41 V C 2.422 178.489 176.094 -0.045 0.000 1.154 41 V CA 1.431 63.709 62.300 -0.037 0.000 1.168 41 V CB -1.042 30.765 31.823 -0.027 0.000 0.758 41 V HN 0.741 nan 8.190 nan 0.000 0.530 42 R N 0.781 121.230 120.500 -0.086 0.000 2.060 42 R HA 0.024 4.364 4.340 -0.000 0.000 0.225 42 R C 2.592 178.837 176.300 -0.091 0.000 1.155 42 R CA 1.523 57.561 56.100 -0.103 0.000 0.930 42 R CB -1.317 28.885 30.300 -0.163 0.000 0.829 42 R HN 0.471 nan 8.270 nan 0.000 0.433 43 A N 1.305 124.023 122.820 -0.170 0.000 2.001 43 A HA -0.207 4.113 4.320 -0.000 0.000 0.224 43 A C 2.376 180.081 177.584 0.202 0.000 1.203 43 A CA 2.270 54.270 52.037 -0.063 0.000 0.667 43 A CB -1.028 17.835 19.000 -0.229 0.000 0.823 43 A HN 0.178 nan 8.150 nan 0.000 0.473 44 V N -1.536 118.451 119.914 0.121 0.000 2.764 44 V HA -0.229 3.891 4.120 -0.000 0.000 0.261 44 V C 2.372 178.528 176.094 0.103 0.000 1.108 44 V CA 1.997 64.386 62.300 0.149 0.000 1.129 44 V CB -1.102 30.764 31.823 0.071 0.000 0.701 44 V HN 0.731 nan 8.190 nan 0.000 0.495 45 A N -1.226 121.626 122.820 0.054 0.000 2.419 45 A HA 0.609 4.929 4.320 -0.000 0.000 0.233 45 A C 2.102 179.647 177.584 -0.064 0.000 1.217 45 A CA 0.717 52.739 52.037 -0.026 0.000 0.944 45 A CB -0.058 18.907 19.000 -0.059 0.000 1.025 45 A HN 0.447 nan 8.150 nan 0.000 0.524 46 A N 0.144 122.991 122.820 0.044 0.000 2.084 46 A HA -0.006 4.314 4.320 -0.000 0.000 0.221 46 A C 1.223 178.788 177.584 -0.031 0.000 1.161 46 A CA 1.115 53.183 52.037 0.052 0.000 0.653 46 A CB -0.506 18.664 19.000 0.283 0.000 0.802 46 A HN 0.468 nan 8.150 nan 0.000 0.457 47 L N -0.705 120.477 121.223 -0.068 0.000 3.048 47 L HA 0.263 4.603 4.340 -0.000 0.000 0.234 47 L C 1.164 177.938 176.870 -0.160 0.000 1.318 47 L CA -0.125 54.623 54.840 -0.154 0.000 1.109 47 L CB 0.374 42.288 42.059 -0.241 0.000 1.480 47 L HN 0.316 nan 8.230 nan 0.000 0.495 48 E N 1.756 121.816 120.200 -0.234 0.000 2.166 48 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 48 E C -0.707 175.736 176.600 -0.261 0.000 0.967 48 E CA 0.276 56.507 56.400 -0.283 0.000 0.840 48 E CB -0.300 29.104 29.700 -0.492 0.000 0.795 48 E HN 0.211 nan 8.360 nan 0.000 0.470 49 P HA -0.169 nan 4.420 nan 0.000 0.222 49 P C 1.028 178.275 177.300 -0.088 0.000 1.142 49 P CA 1.044 64.072 63.100 -0.120 0.000 0.788 49 P CB 0.042 31.680 31.700 -0.102 0.000 0.767 50 L N -0.443 120.709 121.223 -0.117 0.000 2.068 50 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 50 L C 2.709 179.526 176.870 -0.087 0.000 1.076 50 L CA 1.091 55.865 54.840 -0.110 0.000 0.753 50 L CB -0.789 41.208 42.059 -0.102 0.000 0.910 50 L HN -0.151 nan 8.230 nan 0.000 0.439 51 R N 0.658 121.118 120.500 -0.067 0.000 2.397 51 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 51 R C 2.094 178.369 176.300 -0.041 0.000 1.102 51 R CA 0.738 56.813 56.100 -0.041 0.000 1.040 51 R CB -0.485 29.801 30.300 -0.023 0.000 0.844 51 R HN 0.333 nan 8.270 nan 0.000 0.478 52 A N 0.884 123.667 122.820 -0.062 0.000 2.121 52 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 52 A C 1.801 179.267 177.584 -0.197 0.000 1.154 52 A CA 1.344 53.332 52.037 -0.082 0.000 0.679 52 A CB 0.146 19.103 19.000 -0.073 0.000 0.795 52 A HN 0.255 nan 8.150 nan 0.000 0.458 53 V N -5.913 113.864 119.914 -0.229 0.000 3.329 53 V HA 0.273 4.393 4.120 -0.000 0.000 0.317 53 V C -0.139 175.902 176.094 -0.089 0.000 1.495 53 V CA 0.284 62.430 62.300 -0.258 0.000 1.105 53 V CB -0.295 31.173 31.823 -0.593 0.000 0.985 53 V HN 0.328 nan 8.190 nan 0.000 0.475 54 D N 0.251 120.619 120.400 -0.054 0.000 3.041 54 D HA -0.238 4.402 4.640 -0.000 0.000 0.220 54 D C 1.290 177.604 176.300 0.024 0.000 1.157 54 D CA 1.205 55.200 54.000 -0.008 0.000 0.876 54 D CB -1.040 39.762 40.800 0.003 0.000 1.107 54 D HN 0.847 nan 8.370 nan 0.000 0.422 55 A N 0.311 123.150 122.820 0.032 0.000 2.010 55 A HA 0.245 4.565 4.320 -0.000 0.000 0.204 55 A C 2.157 179.786 177.584 0.075 0.000 1.364 55 A CA 1.876 53.973 52.037 0.099 0.000 0.622 55 A CB -0.479 18.604 19.000 0.139 0.000 0.983 55 A HN 0.678 nan 8.150 nan 0.000 0.491 56 L N -3.308 117.949 121.223 0.057 0.000 3.363 56 L HA -0.246 4.094 4.340 -0.000 0.000 0.346 56 L C 0.981 177.890 176.870 0.065 0.000 3.762 56 L CA 1.452 56.311 54.840 0.031 0.000 1.796 56 L CB -1.389 40.674 42.059 0.007 0.000 3.000 56 L HN 0.853 nan 8.230 nan 0.000 0.779 57 G N -0.688 108.152 108.800 0.068 0.000 2.922 57 G HA2 0.530 4.490 3.960 -0.000 0.000 0.335 57 G HA3 0.530 4.490 3.960 -0.000 0.000 0.335 57 G C 0.328 175.270 174.900 0.070 0.000 1.016 57 G CA 0.469 45.603 45.100 0.058 0.000 1.306 57 G HN 0.543 nan 8.290 nan 0.000 0.465 58 R N 1.103 121.653 120.500 0.083 0.000 2.096 58 R HA 0.046 4.386 4.340 -0.000 0.000 0.046 58 R C -0.838 175.359 176.300 -0.172 0.000 0.822 58 R CA -0.076 56.012 56.100 -0.019 0.000 3.157 58 R CB 0.104 30.444 30.300 0.067 0.000 1.108 58 R HN 0.377 nan 8.270 nan 0.000 0.542 59 F N 1.563 121.485 119.950 -0.047 0.000 2.522 59 F HA 0.446 4.973 4.527 -0.000 0.000 0.324 59 F C 0.752 176.541 175.800 -0.019 0.000 1.077 59 F CA -0.743 57.231 58.000 -0.042 0.000 0.944 59 F CB 1.460 40.425 39.000 -0.059 0.000 1.175 59 F HN -0.132 nan 8.300 nan 0.000 0.468 60 D N 0.696 121.201 120.400 0.175 0.000 2.583 60 D HA 0.750 5.390 4.640 -0.000 0.000 0.256 60 D C -0.699 175.680 176.300 0.132 0.000 1.215 60 D CA -0.011 54.056 54.000 0.111 0.000 1.140 60 D CB 0.542 41.389 40.800 0.078 0.000 1.111 60 D HN 0.536 nan 8.370 nan 0.000 0.437 61 A N -0.637 122.270 122.820 0.144 0.000 2.599 61 A HA 0.376 4.696 4.320 -0.000 0.000 0.306 61 A C -2.238 175.495 177.584 0.249 0.000 1.014 61 A CA -0.591 51.548 52.037 0.170 0.000 0.784 61 A CB 0.278 19.315 19.000 0.063 0.000 1.229 61 A HN 0.396 nan 8.150 nan 0.000 0.398 62 Y N 3.075 123.478 120.300 0.171 0.000 2.400 62 Y HA 0.655 5.205 4.550 -0.000 0.000 0.335 62 Y C -1.185 174.859 175.900 0.240 0.000 1.066 62 Y CA -0.852 57.365 58.100 0.195 0.000 1.285 62 Y CB 0.661 39.254 38.460 0.223 0.000 1.103 62 Y HN 0.647 nan 8.280 nan 0.000 0.490 63 I N 4.446 124.854 120.570 -0.270 0.000 2.460 63 I HA 0.318 4.488 4.170 -0.000 0.000 0.298 63 I C 0.617 176.489 176.117 -0.408 0.000 0.989 63 I CA -0.429 60.709 61.300 -0.271 0.000 1.173 63 I CB 2.176 40.111 38.000 -0.109 0.000 1.338 63 I HN 0.521 nan 8.210 nan 0.000 0.456 64 T N 3.133 117.517 114.554 -0.283 0.000 3.022 64 T HA -0.006 4.344 4.350 -0.000 0.000 0.250 64 T C 0.851 175.475 174.700 -0.128 0.000 1.060 64 T CA -0.108 61.864 62.100 -0.214 0.000 1.013 64 T CB 0.188 68.996 68.868 -0.099 0.000 0.982 64 T HN 0.431 nan 8.240 nan 0.000 0.508 65 V N 3.719 123.583 119.914 -0.083 0.000 3.215 65 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 65 V C 0.327 176.437 176.094 0.027 0.000 0.981 65 V CA 0.850 63.154 62.300 0.007 0.000 1.127 65 V CB -1.058 30.821 31.823 0.094 0.000 0.736 65 V HN 0.360 nan 8.190 nan 0.000 0.436 66 R N 4.922 125.438 120.500 0.026 0.000 2.532 66 R HA 0.669 5.009 4.340 -0.000 0.000 0.297 66 R C -0.243 176.090 176.300 0.056 0.000 0.984 66 R CA 0.133 56.259 56.100 0.044 0.000 0.884 66 R CB 1.825 32.131 30.300 0.011 0.000 1.182 66 R HN 1.271 nan 8.270 nan 0.000 0.442 67 G N 1.635 110.479 108.800 0.075 0.000 3.014 67 G HA2 0.355 4.315 3.960 -0.000 0.000 0.683 67 G HA3 0.355 4.315 3.960 -0.000 0.000 0.683 67 G C 0.119 175.053 174.900 0.057 0.000 1.271 67 G CA -0.389 44.746 45.100 0.058 0.000 0.843 67 G HN 1.270 nan 8.290 nan 0.000 0.612 68 G N 0.342 109.170 108.800 0.046 0.000 3.035 68 G HA2 0.557 4.517 3.960 -0.000 0.000 0.242 68 G HA3 0.557 4.517 3.960 -0.000 0.000 0.242 68 G C 1.002 175.922 174.900 0.032 0.000 1.524 68 G CA 1.136 46.257 45.100 0.035 0.000 1.038 68 G HN 2.821 nan 8.290 nan 0.000 0.561 69 G N -0.780 108.036 108.800 0.028 0.000 2.731 69 G HA2 0.614 4.574 3.960 -0.000 0.000 0.298 69 G HA3 0.614 4.574 3.960 -0.000 0.000 0.298 69 G C 0.518 175.417 174.900 -0.000 0.000 1.424 69 G CA 0.697 45.803 45.100 0.009 0.000 1.029 69 G HN 0.547 nan 8.290 nan 0.000 0.518 70 K N 0.954 121.343 120.400 -0.018 0.000 2.049 70 K HA -0.215 4.105 4.320 -0.000 0.000 0.219 70 K C 2.544 179.035 176.600 -0.183 0.000 1.056 70 K CA 1.957 58.204 56.287 -0.067 0.000 0.946 70 K CB -0.795 31.632 32.500 -0.122 0.000 0.723 70 K HN 0.482 nan 8.250 nan 0.000 0.453 71 S N 0.057 115.657 115.700 -0.166 0.000 2.419 71 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 71 S C 2.028 176.545 174.600 -0.139 0.000 1.016 71 S CA 1.465 59.553 58.200 -0.187 0.000 0.974 71 S CB -0.385 62.739 63.200 -0.127 0.000 0.786 71 S HN 0.517 nan 8.310 nan 0.000 0.492 72 G N 0.312 109.065 108.800 -0.079 0.000 2.408 72 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 72 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 72 G C 1.408 176.295 174.900 -0.022 0.000 1.156 72 G CA 0.452 45.528 45.100 -0.040 0.000 0.793 72 G HN 0.603 nan 8.290 nan 0.000 0.535 73 Q N -0.011 119.791 119.800 0.002 0.000 2.084 73 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 73 Q C 2.494 178.527 176.000 0.054 0.000 0.978 73 Q CA 1.013 56.873 55.803 0.095 0.000 0.844 73 Q CB -0.268 28.625 28.738 0.260 0.000 0.898 73 Q HN 0.524 nan 8.270 nan 0.000 0.426 74 I N 1.125 121.597 120.570 -0.162 0.000 2.423 74 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 74 I C 1.565 177.638 176.117 -0.074 0.000 1.151 74 I CA 0.991 62.150 61.300 -0.235 0.000 1.421 74 I CB -0.246 37.497 38.000 -0.429 0.000 1.079 74 I HN 0.189 nan 8.210 nan 0.000 0.431 75 D N 0.715 121.082 120.400 -0.056 0.000 2.262 75 D HA 0.033 4.673 4.640 -0.000 0.000 0.212 75 D C 2.333 178.630 176.300 -0.005 0.000 0.964 75 D CA 1.136 55.117 54.000 -0.030 0.000 0.875 75 D CB 0.133 40.917 40.800 -0.026 0.000 0.996 75 D HN 0.280 nan 8.370 nan 0.000 0.497 76 A N 1.615 124.441 122.820 0.010 0.000 1.865 76 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 76 A C 2.316 179.908 177.584 0.013 0.000 1.191 76 A CA 1.127 53.172 52.037 0.014 0.000 0.623 76 A CB -0.882 18.134 19.000 0.027 0.000 0.826 76 A HN 0.162 nan 8.150 nan 0.000 0.444 77 I N -0.513 120.083 120.570 0.045 0.000 2.163 77 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 77 I C 2.525 178.644 176.117 0.003 0.000 1.085 77 I CA 1.675 63.004 61.300 0.049 0.000 1.347 77 I CB -0.333 37.757 38.000 0.150 0.000 1.044 77 I HN 0.259 nan 8.210 nan 0.000 0.408 78 K N 0.978 121.371 120.400 -0.012 0.000 2.218 78 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 78 K C 1.934 178.499 176.600 -0.059 0.000 1.046 78 K CA 1.440 57.680 56.287 -0.078 0.000 0.933 78 K CB -0.153 32.286 32.500 -0.101 0.000 0.728 78 K HN 0.317 nan 8.250 nan 0.000 0.454 79 L N -0.536 120.674 121.223 -0.022 0.000 2.187 79 L HA 0.049 4.389 4.340 -0.000 0.000 0.197 79 L C 2.166 179.018 176.870 -0.031 0.000 1.090 79 L CA 1.780 56.616 54.840 -0.007 0.000 0.781 79 L CB -1.542 40.516 42.059 -0.002 0.000 0.956 79 L HN 0.216 nan 8.230 nan 0.000 0.463 80 G N 1.333 110.103 108.800 -0.049 0.000 2.624 80 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.221 80 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.221 80 G C 1.667 176.524 174.900 -0.071 0.000 1.169 80 G CA 1.608 46.658 45.100 -0.084 0.000 0.771 80 G HN 0.469 nan 8.290 nan 0.000 0.598 81 I N 1.440 121.975 120.570 -0.059 0.000 2.145 81 I HA -0.303 3.867 4.170 -0.000 0.000 0.244 81 I C 3.308 179.388 176.117 -0.060 0.000 1.075 81 I CA 1.302 62.561 61.300 -0.069 0.000 1.332 81 I CB -0.354 37.594 38.000 -0.087 0.000 1.033 81 I HN 0.286 nan 8.210 nan 0.000 0.410 82 A N 0.560 123.358 122.820 -0.035 0.000 2.024 82 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 82 A C 2.190 179.779 177.584 0.008 0.000 1.164 82 A CA 1.346 53.386 52.037 0.005 0.000 0.643 82 A CB -0.532 18.498 19.000 0.049 0.000 0.806 82 A HN 0.421 nan 8.150 nan 0.000 0.451 83 R N -0.993 119.495 120.500 -0.021 0.000 2.310 83 R HA 0.299 4.639 4.340 -0.000 0.000 0.202 83 R C 1.691 177.981 176.300 -0.017 0.000 0.933 83 R CA 0.530 56.612 56.100 -0.029 0.000 1.054 83 R CB -0.012 30.241 30.300 -0.078 0.000 0.985 83 R HN 0.492 nan 8.270 nan 0.000 0.489 84 A N 0.729 123.543 122.820 -0.010 0.000 1.944 84 A HA 0.052 4.372 4.320 -0.000 0.000 0.207 84 A C 1.538 179.115 177.584 -0.012 0.000 1.265 84 A CA 0.116 52.168 52.037 0.025 0.000 0.712 84 A CB 0.031 19.037 19.000 0.010 0.000 0.915 84 A HN 0.104 nan 8.150 nan 0.000 0.470 85 L N 0.464 121.662 121.223 -0.041 0.000 2.651 85 L HA -0.061 4.279 4.340 -0.000 0.000 0.236 85 L C 1.524 178.430 176.870 0.060 0.000 1.173 85 L CA 0.850 55.711 54.840 0.035 0.000 0.843 85 L CB -0.344 41.843 42.059 0.214 0.000 0.964 85 L HN 0.227 nan 8.230 nan 0.000 0.454 86 V N -2.061 117.873 119.914 0.032 0.000 3.621 86 V HA 0.038 4.158 4.120 -0.000 0.000 0.263 86 V C 1.885 177.984 176.094 0.008 0.000 1.272 86 V CA 0.348 62.657 62.300 0.016 0.000 1.080 86 V CB 0.151 31.997 31.823 0.037 0.000 0.816 86 V HN 0.371 nan 8.190 nan 0.000 0.451 87 Q N -1.081 118.754 119.800 0.059 0.000 2.339 87 Q HA 0.037 4.377 4.340 -0.000 0.000 0.205 87 Q C 1.826 177.937 176.000 0.184 0.000 0.925 87 Q CA 1.015 56.914 55.803 0.159 0.000 0.898 87 Q CB 0.005 28.914 28.738 0.285 0.000 1.013 87 Q HN 0.726 nan 8.270 nan 0.000 0.504 88 Y N 1.398 121.568 120.300 -0.217 0.000 2.197 88 Y HA 0.130 4.680 4.550 -0.000 0.000 0.281 88 Y C 0.760 176.476 175.900 -0.306 0.000 1.099 88 Y CA 0.852 58.638 58.100 -0.524 0.000 1.092 88 Y CB 0.044 37.938 38.460 -0.943 0.000 1.028 88 Y HN -0.044 nan 8.280 nan 0.000 0.489 89 N N 2.312 120.621 118.700 -0.652 0.000 2.955 89 N HA 0.199 4.939 4.740 -0.000 0.000 0.242 89 N C -2.275 172.884 175.510 -0.585 0.000 1.123 89 N CA -2.009 50.498 53.050 -0.905 0.000 0.949 89 N CB 0.806 38.337 38.487 -1.593 0.000 1.214 89 N HN 0.243 nan 8.380 nan 0.000 0.504 90 P HA -0.060 nan 4.420 nan 0.000 0.223 90 P C -0.184 177.072 177.300 -0.073 0.000 1.144 90 P CA 0.891 63.917 63.100 -0.122 0.000 0.783 90 P CB 0.350 32.005 31.700 -0.074 0.000 0.771 91 D N -1.484 118.842 120.400 -0.123 0.000 2.332 91 D HA -0.029 4.611 4.640 -0.000 0.000 0.244 91 D C 1.278 177.664 176.300 0.144 0.000 1.136 91 D CA 0.317 54.307 54.000 -0.015 0.000 0.884 91 D CB -0.845 39.931 40.800 -0.040 0.000 0.906 91 D HN 0.388 nan 8.370 nan 0.000 0.520 92 Y N 0.029 120.314 120.300 -0.024 0.000 2.510 92 Y HA 0.034 4.584 4.550 -0.000 0.000 0.273 92 Y C 2.084 177.979 175.900 -0.009 0.000 1.119 92 Y CA -0.600 57.492 58.100 -0.012 0.000 1.286 92 Y CB 0.412 38.866 38.460 -0.010 0.000 1.061 92 Y HN -0.081 nan 8.280 nan 0.000 0.542 93 R N 0.871 121.456 120.500 0.141 0.000 2.115 93 R HA -0.262 4.078 4.340 -0.000 0.000 0.239 93 R C 2.448 178.774 176.300 0.043 0.000 1.133 93 R CA 1.356 57.498 56.100 0.069 0.000 0.935 93 R CB -1.279 29.047 30.300 0.042 0.000 0.853 93 R HN 0.362 nan 8.270 nan 0.000 0.433 94 A N 1.563 124.410 122.820 0.045 0.000 1.957 94 A HA -0.232 4.088 4.320 -0.000 0.000 0.224 94 A C 1.504 179.089 177.584 0.002 0.000 1.287 94 A CA 2.246 54.297 52.037 0.024 0.000 0.682 94 A CB -0.287 18.734 19.000 0.034 0.000 0.833 94 A HN 0.209 nan 8.150 nan 0.000 0.482 95 K N -1.802 118.594 120.400 -0.006 0.000 2.593 95 K HA 0.418 4.738 4.320 -0.000 0.000 0.208 95 K C 0.372 176.940 176.600 -0.054 0.000 1.051 95 K CA -0.091 56.172 56.287 -0.041 0.000 1.111 95 K CB 0.670 33.132 32.500 -0.063 0.000 0.849 95 K HN 0.410 nan 8.250 nan 0.000 0.479 96 L N -0.111 121.094 121.223 -0.030 0.000 2.730 96 L HA 0.219 4.559 4.340 -0.000 0.000 0.236 96 L C 1.662 178.505 176.870 -0.045 0.000 1.061 96 L CA 0.943 55.771 54.840 -0.020 0.000 0.898 96 L CB 0.291 42.365 42.059 0.024 0.000 1.270 96 L HN -0.192 nan 8.230 nan 0.000 0.500 97 K N 0.615 120.989 120.400 -0.043 0.000 2.001 97 K HA 0.011 4.331 4.320 -0.000 0.000 0.208 97 K C -0.490 176.047 176.600 -0.105 0.000 1.048 97 K CA 1.547 57.798 56.287 -0.060 0.000 0.932 97 K CB -1.468 31.009 32.500 -0.037 0.000 0.715 97 K HN 0.204 nan 8.250 nan 0.000 0.437 98 P HA -0.135 nan 4.420 nan 0.000 0.221 98 P C 1.031 178.208 177.300 -0.204 0.000 1.141 98 P CA 0.898 63.926 63.100 -0.120 0.000 0.794 98 P CB 0.152 31.799 31.700 -0.089 0.000 0.764 99 L N -2.976 118.079 121.223 -0.280 0.000 2.354 99 L HA 0.222 4.562 4.340 -0.000 0.000 0.212 99 L C 1.968 178.408 176.870 -0.716 0.000 1.091 99 L CA 1.693 56.172 54.840 -0.602 0.000 0.828 99 L CB -1.874 39.824 42.059 -0.602 0.000 0.973 99 L HN 0.150 nan 8.230 nan 0.000 0.461 100 G N 0.051 108.642 108.800 -0.348 0.000 2.175 100 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.265 100 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.265 100 G C 0.895 175.735 174.900 -0.101 0.000 0.979 100 G CA 0.514 45.492 45.100 -0.204 0.000 0.663 100 G HN 0.419 nan 8.290 nan 0.000 0.533 101 F N 0.360 120.296 119.950 -0.024 0.000 2.754 101 F HA 0.180 4.707 4.527 -0.000 0.000 0.298 101 F C 1.984 177.769 175.800 -0.025 0.000 1.234 101 F CA 0.861 58.846 58.000 -0.025 0.000 1.460 101 F CB 0.045 39.026 39.000 -0.031 0.000 1.120 101 F HN 0.396 nan 8.300 nan 0.000 0.592 102 L N -2.379 118.914 121.223 0.116 0.000 3.218 102 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 102 L C -0.513 176.375 176.870 0.031 0.000 1.287 102 L CA -0.225 54.652 54.840 0.062 0.000 1.024 102 L CB 0.035 42.119 42.059 0.042 0.000 1.409 102 L HN -0.269 nan 8.230 nan 0.000 0.580 103 T N 0.672 115.248 114.554 0.036 0.000 2.812 103 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 103 T C -0.272 174.439 174.700 0.019 0.000 0.990 103 T CA -0.455 61.655 62.100 0.016 0.000 0.960 103 T CB 2.116 70.987 68.868 0.004 0.000 0.948 103 T HN 0.137 nan 8.240 nan 0.000 0.438 104 R N 3.098 123.602 120.500 0.008 0.000 2.421 104 R HA 0.024 4.364 4.340 -0.000 0.000 0.305 104 R C -0.187 176.118 176.300 0.007 0.000 1.039 104 R CA -0.187 55.916 56.100 0.005 0.000 1.003 104 R CB 0.146 30.445 30.300 -0.002 0.000 0.959 104 R HN 0.679 nan 8.270 nan 0.000 0.427 105 D N 3.636 124.042 120.400 0.010 0.000 2.336 105 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 105 D C 0.732 177.034 176.300 0.004 0.000 1.213 105 D CA 0.108 54.114 54.000 0.009 0.000 0.870 105 D CB 1.207 42.014 40.800 0.012 0.000 1.076 105 D HN 0.569 nan 8.370 nan 0.000 0.483 106 A N 5.755 128.577 122.820 0.002 0.000 1.917 106 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 106 A C 1.278 178.862 177.584 0.001 0.000 1.182 106 A CA 0.803 52.840 52.037 0.001 0.000 0.633 106 A CB -0.284 18.715 19.000 -0.001 0.000 0.819 106 A HN 0.690 nan 8.150 nan 0.000 0.448 107 R N 0.012 120.513 120.500 0.000 0.000 2.763 107 R HA 0.108 4.448 4.340 -0.000 0.000 0.348 107 R C -0.024 176.276 176.300 0.000 0.000 0.826 107 R CA 0.160 56.260 56.100 -0.000 0.000 1.109 107 R CB -0.148 30.152 30.300 -0.001 0.000 0.889 107 R HN 0.334 nan 8.270 nan 0.000 0.402 108 V N 3.059 122.973 119.914 0.000 0.000 6.957 108 V HA 0.346 4.466 4.120 -0.000 0.000 0.264 108 V C 0.049 176.144 176.094 0.001 0.000 1.687 108 V CA -0.508 61.792 62.300 0.001 0.000 0.585 108 V CB 0.921 32.746 31.823 0.003 0.000 1.615 108 V HN 0.367 nan 8.190 nan 0.000 0.353 109 V N 0.617 120.533 119.914 0.002 0.000 2.509 109 V HA 0.298 4.418 4.120 -0.000 0.000 0.289 109 V C -0.402 175.694 176.094 0.004 0.000 1.026 109 V CA -0.479 61.823 62.300 0.003 0.000 0.872 109 V CB 1.380 33.206 31.823 0.004 0.000 1.017 109 V HN 0.748 nan 8.190 nan 0.000 0.436 110 E N 4.681 124.882 120.200 0.002 0.000 2.558 110 E HA 0.010 4.360 4.350 -0.000 0.000 0.255 110 E C 0.676 177.278 176.600 0.003 0.000 0.968 110 E CA 0.040 56.440 56.400 0.000 0.000 0.939 110 E CB 0.556 30.254 29.700 -0.003 0.000 0.921 110 E HN 0.600 nan 8.360 nan 0.000 0.477 111 R N 3.922 124.424 120.500 0.004 0.000 2.784 111 R HA -0.018 4.322 4.340 -0.000 0.000 0.266 111 R C -0.157 176.148 176.300 0.008 0.000 1.044 111 R CA -0.062 56.043 56.100 0.009 0.000 1.151 111 R CB 0.587 30.893 30.300 0.012 0.000 1.037 111 R HN 0.324 nan 8.270 nan 0.000 0.478 112 K N 3.568 123.979 120.400 0.018 0.000 2.257 112 K HA 0.097 4.417 4.320 -0.000 0.000 0.270 112 K C -0.839 175.774 176.600 0.022 0.000 1.098 112 K CA -0.348 55.951 56.287 0.021 0.000 0.943 112 K CB 0.578 33.099 32.500 0.035 0.000 1.316 112 K HN 0.396 nan 8.250 nan 0.000 0.447 113 K N 2.378 122.764 120.400 -0.022 0.000 2.188 113 K HA 0.043 4.363 4.320 -0.000 0.000 0.246 113 K C 0.150 176.728 176.600 -0.036 0.000 1.026 113 K CA 0.140 56.375 56.287 -0.085 0.000 0.871 113 K CB -0.041 32.332 32.500 -0.212 0.000 1.042 113 K HN 0.416 nan 8.250 nan 0.000 0.509 114 Y N -2.504 117.785 120.300 -0.019 0.000 2.480 114 Y HA 0.496 5.046 4.550 -0.000 0.000 0.323 114 Y C 1.384 177.256 175.900 -0.046 0.000 1.267 114 Y CA -1.058 57.024 58.100 -0.030 0.000 1.336 114 Y CB 0.137 38.582 38.460 -0.025 0.000 1.361 114 Y HN 0.655 nan 8.280 nan 0.000 0.518 115 G N 0.087 108.986 108.800 0.166 0.000 2.175 115 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.265 115 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.265 115 G C -0.031 174.822 174.900 -0.077 0.000 0.979 115 G CA 0.776 45.901 45.100 0.041 0.000 0.663 115 G HN 0.652 nan 8.290 nan 0.000 0.533 116 K N -2.701 117.642 120.400 -0.095 0.000 2.047 116 K HA 0.643 4.963 4.320 -0.000 0.000 0.244 116 K C 0.540 177.036 176.600 -0.172 0.000 1.048 116 K CA -0.916 55.295 56.287 -0.127 0.000 0.871 116 K CB 0.812 33.274 32.500 -0.063 0.000 1.445 116 K HN 0.048 nan 8.250 nan 0.000 0.514 117 H N 0.213 119.292 119.070 0.015 0.000 2.926 117 H HA 0.258 4.814 4.556 -0.000 0.000 0.249 117 H C -0.243 175.093 175.328 0.013 0.000 0.963 117 H CA 0.567 56.626 56.048 0.018 0.000 1.158 117 H CB 1.028 30.800 29.762 0.017 0.000 1.445 117 H HN 0.266 nan 8.280 nan 0.000 0.452 118 K N 0.288 120.768 120.400 0.134 0.000 3.306 118 K HA 0.422 4.742 4.320 -0.000 0.000 0.169 118 K C 0.152 176.775 176.600 0.038 0.000 1.110 118 K CA 0.454 56.785 56.287 0.073 0.000 0.783 118 K CB 1.878 34.414 32.500 0.060 0.000 0.958 118 K HN 0.173 nan 8.250 nan 0.000 0.581 119 A N 0.670 123.503 122.820 0.022 0.000 4.320 119 A HA -0.341 3.979 4.320 -0.000 0.000 0.253 119 A C 1.482 179.060 177.584 -0.011 0.000 0.699 119 A CA 2.269 54.305 52.037 -0.001 0.000 1.188 119 A CB -0.896 18.106 19.000 0.003 0.000 1.126 119 A HN 0.578 nan 8.150 nan 0.000 0.699 120 R N -1.983 118.521 120.500 0.006 0.000 2.769 120 R HA 0.128 4.468 4.340 -0.000 0.000 0.191 120 R C 0.877 177.191 176.300 0.023 0.000 0.881 120 R CA 0.133 56.235 56.100 0.003 0.000 1.133 120 R CB 0.204 30.506 30.300 0.003 0.000 1.607 120 R HN 0.644 nan 8.270 nan 0.000 0.613 121 R N 2.081 122.610 120.500 0.049 0.000 2.585 121 R HA 0.266 4.606 4.340 -0.000 0.000 0.275 121 R C -1.046 175.317 176.300 0.106 0.000 1.018 121 R CA 0.517 56.666 56.100 0.081 0.000 1.072 121 R CB 0.625 30.984 30.300 0.098 0.000 0.953 121 R HN 0.087 nan 8.270 nan 0.000 0.419 122 A N 5.683 128.570 122.820 0.113 0.000 2.365 122 A HA 0.510 4.830 4.320 -0.000 0.000 0.318 122 A C -2.378 175.311 177.584 0.175 0.000 1.091 122 A CA -1.957 50.135 52.037 0.092 0.000 0.763 122 A CB 1.229 20.262 19.000 0.054 0.000 1.248 122 A HN 0.778 nan 8.150 nan 0.000 0.442 123 P HA 0.060 nan 4.420 nan 0.000 0.261 123 P C -0.317 177.111 177.300 0.214 0.000 1.203 123 P CA 0.173 63.398 63.100 0.209 0.000 0.767 123 P CB 0.336 32.060 31.700 0.041 0.000 0.785 124 Q N 3.957 123.876 119.800 0.199 0.000 2.386 124 Q HA 0.086 4.426 4.340 -0.000 0.000 0.282 124 Q C -0.640 175.505 176.000 0.241 0.000 1.050 124 Q CA 0.010 55.919 55.803 0.177 0.000 0.918 124 Q CB -0.040 28.723 28.738 0.041 0.000 1.266 124 Q HN 0.555 nan 8.270 nan 0.000 0.423 125 Y N -0.607 119.707 120.300 0.023 0.000 2.602 125 Y HA 0.686 5.236 4.550 -0.000 0.000 0.330 125 Y C 0.064 175.973 175.900 0.014 0.000 1.114 125 Y CA -1.040 57.071 58.100 0.017 0.000 1.182 125 Y CB 1.116 39.584 38.460 0.012 0.000 1.305 125 Y HN 0.850 nan 8.280 nan 0.000 0.502 126 S N -0.227 115.542 115.700 0.115 0.000 2.718 126 S HA 0.408 4.878 4.470 -0.000 0.000 0.292 126 S C -0.670 173.945 174.600 0.026 0.000 1.125 126 S CA -1.195 57.017 58.200 0.020 0.000 1.013 126 S CB 0.495 63.715 63.200 0.034 0.000 1.192 126 S HN 0.518 nan 8.310 nan 0.000 0.535 127 K N 1.964 122.368 120.400 0.006 0.000 2.166 127 K HA 0.086 4.406 4.320 -0.000 0.000 0.258 127 K C 0.620 177.246 176.600 0.044 0.000 1.207 127 K CA 0.449 56.743 56.287 0.012 0.000 1.227 127 K CB -0.776 31.728 32.500 0.005 0.000 0.872 127 K HN 0.373 nan 8.250 nan 0.000 0.426 128 R N 0.000 120.544 120.500 0.073 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.153 56.100 0.089 0.000 0.921 128 R CB 0.000 30.376 30.300 0.126 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535