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 3ms0_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 0.000 176.438 176.600 -0.270 0.000 1.382 2 E CA 0.000 56.289 56.400 -0.185 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 3 Q N -0.092 119.602 119.800 -0.176 0.000 2.256 3 Q HA 0.384 4.724 4.340 -0.000 0.000 0.232 3 Q C -1.360 174.552 176.000 -0.146 0.000 0.965 3 Q CA -0.388 55.426 55.803 0.019 0.000 0.908 3 Q CB 1.037 29.877 28.738 0.169 0.000 1.209 3 Q HN 0.166 nan 8.270 nan 0.000 0.489 4 Y N 0.883 121.171 120.300 -0.020 0.000 2.464 4 Y HA 0.270 4.820 4.550 -0.000 0.000 0.326 4 Y C -1.005 174.943 175.900 0.080 0.000 0.969 4 Y CA -0.792 57.323 58.100 0.026 0.000 1.270 4 Y CB 0.526 38.939 38.460 -0.078 0.000 1.103 4 Y HN 0.500 nan 8.280 nan 0.000 0.491 5 Y N 1.623 121.983 120.300 0.099 0.000 2.457 5 Y HA 0.867 5.417 4.550 -0.000 0.000 0.333 5 Y C 0.105 175.976 175.900 -0.048 0.000 1.119 5 Y CA -0.745 57.332 58.100 -0.038 0.000 1.143 5 Y CB 1.880 40.288 38.460 -0.086 0.000 1.230 5 Y HN 0.648 nan 8.280 nan 0.000 0.469 6 G N 1.871 110.117 108.800 -0.923 0.000 2.732 6 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 6 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 6 G C -1.750 172.698 174.900 -0.753 0.000 1.448 6 G CA -0.921 43.848 45.100 -0.551 0.000 0.911 6 G HN 0.544 nan 8.290 nan 0.000 0.528 7 T N 0.685 115.041 114.554 -0.329 0.000 2.799 7 T HA 0.641 4.991 4.350 -0.000 0.000 0.286 7 T C 0.592 175.209 174.700 -0.139 0.000 0.973 7 T CA 0.123 62.101 62.100 -0.203 0.000 1.035 7 T CB 1.536 70.393 68.868 -0.018 0.000 0.932 7 T HN 0.875 nan 8.240 nan 0.000 0.469 8 G N 2.132 110.856 108.800 -0.126 0.000 2.420 8 G HA2 0.733 4.693 3.960 -0.000 0.000 0.331 8 G HA3 0.733 4.693 3.960 -0.000 0.000 0.331 8 G C -0.969 173.914 174.900 -0.028 0.000 1.168 8 G CA -0.689 44.369 45.100 -0.070 0.000 0.936 8 G HN 0.672 nan 8.290 nan 0.000 0.479 9 R N 0.663 121.156 120.500 -0.011 0.000 2.633 9 R HA 0.540 4.880 4.340 -0.000 0.000 0.255 9 R C -1.865 174.439 176.300 0.007 0.000 1.106 9 R CA -0.829 55.273 56.100 0.004 0.000 0.959 9 R CB 1.705 32.009 30.300 0.006 0.000 1.259 9 R HN 0.586 nan 8.270 nan 0.000 0.453 10 R N 3.229 123.737 120.500 0.014 0.000 3.070 10 R HA 0.111 4.451 4.340 -0.000 0.000 0.249 10 R C -1.346 174.966 176.300 0.019 0.000 1.124 10 R CA -0.391 55.717 56.100 0.013 0.000 1.111 10 R CB 0.841 31.147 30.300 0.010 0.000 1.268 10 R HN 0.855 nan 8.270 nan 0.000 0.466 11 K N 3.017 123.426 120.400 0.016 0.000 3.096 11 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 11 K C -0.541 176.072 176.600 0.022 0.000 1.043 11 K CA 1.340 57.638 56.287 0.018 0.000 0.758 11 K CB -0.799 31.713 32.500 0.020 0.000 1.260 11 K HN 0.898 nan 8.250 nan 0.000 0.481 12 E N -3.273 116.940 120.200 0.021 0.000 2.722 12 E HA -0.278 4.072 4.350 -0.000 0.000 0.265 12 E C -0.336 176.281 176.600 0.028 0.000 1.081 12 E CA 0.802 57.215 56.400 0.023 0.000 0.781 12 E CB -0.863 28.850 29.700 0.022 0.000 1.372 12 E HN 0.571 nan 8.360 nan 0.000 0.423 13 A N 1.035 123.873 122.820 0.030 0.000 2.690 13 A HA 0.484 4.804 4.320 -0.000 0.000 0.342 13 A C 0.410 178.014 177.584 0.034 0.000 1.410 13 A CA -0.494 51.566 52.037 0.039 0.000 0.958 13 A CB 0.421 19.452 19.000 0.051 0.000 1.153 13 A HN 0.070 nan 8.150 nan 0.000 0.497 14 V N 0.576 120.508 119.914 0.030 0.000 3.319 14 V HA 0.599 4.719 4.120 -0.000 0.000 0.303 14 V C 0.772 176.877 176.094 0.018 0.000 1.094 14 V CA 0.423 62.737 62.300 0.022 0.000 1.106 14 V CB 1.243 33.083 31.823 0.028 0.000 1.099 14 V HN 1.264 nan 8.190 nan 0.000 0.476 15 A N 2.488 125.306 122.820 -0.005 0.000 2.538 15 A HA 0.483 4.803 4.320 -0.000 0.000 0.293 15 A C -0.337 177.188 177.584 -0.098 0.000 1.065 15 A CA -0.806 51.215 52.037 -0.027 0.000 0.936 15 A CB 0.625 19.616 19.000 -0.014 0.000 1.481 15 A HN 0.755 nan 8.150 nan 0.000 0.394 16 R N 0.432 120.887 120.500 -0.076 0.000 2.643 16 R HA 0.424 4.764 4.340 -0.000 0.000 0.270 16 R C -0.565 175.496 176.300 -0.398 0.000 1.061 16 R CA -0.083 55.895 56.100 -0.204 0.000 1.107 16 R CB 0.844 31.189 30.300 0.075 0.000 0.999 16 R HN 0.338 nan 8.270 nan 0.000 0.460 17 V N 4.462 123.877 119.914 -0.832 0.000 2.380 17 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 17 V C -1.042 174.768 176.094 -0.474 0.000 1.011 17 V CA -0.549 61.421 62.300 -0.551 0.000 0.826 17 V CB 0.413 31.959 31.823 -0.460 0.000 1.040 17 V HN 0.552 nan 8.190 nan 0.000 0.441 18 F N 4.748 124.769 119.950 0.118 0.000 2.334 18 F HA 0.506 5.033 4.527 0.000 0.000 0.365 18 F C 0.139 176.075 175.800 0.226 0.000 1.124 18 F CA -0.279 57.900 58.000 0.298 0.000 1.166 18 F CB 0.808 40.091 39.000 0.471 0.000 1.355 18 F HN 0.268 nan 8.300 nan 0.000 0.532 19 L N 4.768 126.165 121.223 0.291 0.000 2.322 19 L HA 0.666 5.006 4.340 -0.000 0.000 0.279 19 L C -0.543 176.485 176.870 0.263 0.000 1.036 19 L CA -0.726 54.239 54.840 0.207 0.000 0.807 19 L CB 1.156 43.243 42.059 0.047 0.000 1.226 19 L HN 0.576 nan 8.230 nan 0.000 0.433 20 R N 4.329 124.963 120.500 0.224 0.000 2.510 20 R HA 0.359 4.699 4.340 -0.000 0.000 0.294 20 R C -2.639 173.751 176.300 0.150 0.000 1.056 20 R CA -1.861 54.356 56.100 0.195 0.000 0.918 20 R CB 1.543 31.923 30.300 0.133 0.000 1.187 20 R HN 0.341 nan 8.270 nan 0.000 0.437 21 P HA 0.036 nan 4.420 nan 0.000 0.262 21 P C 0.055 177.214 177.300 -0.234 0.000 1.182 21 P CA 0.459 63.411 63.100 -0.247 0.000 0.761 21 P CB 1.077 32.624 31.700 -0.255 0.000 0.795 22 G N 2.738 111.344 108.800 -0.323 0.000 3.091 22 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.137 22 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.137 22 G C 0.335 175.132 174.900 -0.172 0.000 1.180 22 G CA -0.087 44.902 45.100 -0.185 0.000 1.466 22 G HN 0.447 nan 8.290 nan 0.000 0.704 23 N N -0.524 118.123 118.700 -0.089 0.000 2.518 23 N HA 0.412 5.152 4.740 -0.000 0.000 0.230 23 N C 1.296 176.789 175.510 -0.028 0.000 1.022 23 N CA 0.579 53.594 53.050 -0.057 0.000 1.172 23 N CB 0.816 39.288 38.487 -0.026 0.000 1.498 23 N HN 0.744 nan 8.380 nan 0.000 0.602 24 G N 0.047 108.852 108.800 0.007 0.000 4.616 24 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 24 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 24 G C -0.406 174.521 174.900 0.046 0.000 0.653 24 G CA -0.511 44.606 45.100 0.030 0.000 0.816 24 G HN 0.056 nan 8.290 nan 0.000 0.601 25 K N 1.880 122.309 120.400 0.049 0.000 2.395 25 K HA 0.369 4.689 4.320 -0.000 0.000 0.283 25 K C -0.576 176.079 176.600 0.092 0.000 1.068 25 K CA 0.148 56.477 56.287 0.071 0.000 1.039 25 K CB 0.404 32.939 32.500 0.058 0.000 0.924 25 K HN -0.059 nan 8.250 nan 0.000 0.468 26 V N 4.862 124.848 119.914 0.120 0.000 2.334 26 V HA 0.182 4.302 4.120 -0.000 0.000 0.281 26 V C -0.266 175.952 176.094 0.207 0.000 1.016 26 V CA -0.697 61.686 62.300 0.138 0.000 0.832 26 V CB 1.616 33.480 31.823 0.069 0.000 0.999 26 V HN 0.782 nan 8.190 nan 0.000 0.439 27 T N 4.660 119.344 114.554 0.216 0.000 2.797 27 T HA 0.656 5.006 4.350 -0.000 0.000 0.279 27 T C -0.466 174.378 174.700 0.240 0.000 0.991 27 T CA -0.395 61.847 62.100 0.237 0.000 0.979 27 T CB 1.679 70.691 68.868 0.240 0.000 0.943 27 T HN 0.338 nan 8.240 nan 0.000 0.444 28 V N 4.429 124.440 119.914 0.162 0.000 2.488 28 V HA 0.338 4.458 4.120 -0.000 0.000 0.293 28 V C -0.283 175.767 176.094 -0.074 0.000 1.027 28 V CA -1.135 61.194 62.300 0.049 0.000 0.862 28 V CB 1.273 33.178 31.823 0.138 0.000 1.008 28 V HN 0.973 nan 8.190 nan 0.000 0.428 29 N N 3.641 122.296 118.700 -0.076 0.000 2.740 29 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 29 N C 0.539 176.025 175.510 -0.040 0.000 1.062 29 N CA 1.920 54.923 53.050 -0.078 0.000 0.704 29 N CB -0.962 37.410 38.487 -0.193 0.000 0.968 29 N HN 1.744 nan 8.380 nan 0.000 0.547 30 G N -1.307 107.531 108.800 0.063 0.000 2.741 30 G HA2 0.012 3.972 3.960 -0.000 0.000 0.222 30 G HA3 0.012 3.972 3.960 -0.000 0.000 0.222 30 G C -0.484 174.435 174.900 0.031 0.000 1.364 30 G CA 0.216 45.350 45.100 0.056 0.000 0.866 30 G HN 0.656 nan 8.290 nan 0.000 0.555 31 Q N -1.600 118.225 119.800 0.042 0.000 0.510 31 Q HA -0.151 4.189 4.340 -0.000 0.000 0.336 31 Q C -0.332 175.729 176.000 0.102 0.000 1.081 31 Q CA 1.582 57.420 55.803 0.058 0.000 0.304 31 Q CB -1.049 27.714 28.738 0.042 0.000 5.529 31 Q HN 1.164 nan 8.270 nan 0.000 0.334 32 D N -1.202 119.277 120.400 0.130 0.000 2.350 32 D HA 0.411 5.051 4.640 -0.000 0.000 0.238 32 D C 0.316 176.781 176.300 0.276 0.000 0.989 32 D CA -0.480 53.633 54.000 0.188 0.000 0.921 32 D CB 0.749 41.642 40.800 0.155 0.000 1.297 32 D HN 0.341 nan 8.370 nan 0.000 0.490 33 F N 2.985 123.062 119.950 0.212 0.000 2.046 33 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 33 F C 1.469 177.480 175.800 0.351 0.000 1.123 33 F CA 1.701 59.900 58.000 0.332 0.000 1.199 33 F CB -0.281 38.850 39.000 0.219 0.000 0.972 33 F HN 0.347 nan 8.300 nan 0.000 0.474 34 N N 0.154 118.967 118.700 0.188 0.000 2.519 34 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 34 N C 1.559 177.081 175.510 0.020 0.000 1.062 34 N CA 1.128 54.200 53.050 0.038 0.000 0.910 34 N CB -0.282 38.289 38.487 0.140 0.000 0.958 34 N HN 0.483 nan 8.380 nan 0.000 0.445 35 E N -0.551 119.692 120.200 0.071 0.000 2.075 35 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 35 E C 1.648 178.260 176.600 0.020 0.000 0.969 35 E CA 0.585 57.016 56.400 0.052 0.000 0.815 35 E CB -0.332 29.417 29.700 0.081 0.000 0.776 35 E HN 0.369 nan 8.360 nan 0.000 0.457 36 Y N -0.059 120.164 120.300 -0.130 0.000 2.163 36 Y HA 0.051 4.601 4.550 -0.000 0.000 0.288 36 Y C 0.032 175.655 175.900 -0.462 0.000 1.136 36 Y CA 1.009 58.917 58.100 -0.320 0.000 1.147 36 Y CB -0.084 38.108 38.460 -0.448 0.000 0.987 36 Y HN -0.078 nan 8.280 nan 0.000 0.509 37 F N 2.321 122.090 119.950 -0.302 0.000 2.368 37 F HA 0.338 4.865 4.527 -0.000 0.000 0.362 37 F C 0.117 175.739 175.800 -0.297 0.000 1.137 37 F CA -0.272 57.490 58.000 -0.397 0.000 1.161 37 F CB 0.444 39.158 39.000 -0.477 0.000 1.265 37 F HN -0.047 nan 8.300 nan 0.000 0.530 38 Q N 2.114 121.842 119.800 -0.119 0.000 2.309 38 Q HA 0.505 4.845 4.340 -0.000 0.000 0.270 38 Q C 0.415 176.379 176.000 -0.060 0.000 1.023 38 Q CA -0.302 55.453 55.803 -0.080 0.000 0.758 38 Q CB 1.744 30.430 28.738 -0.087 0.000 1.247 38 Q HN 0.951 nan 8.270 nan 0.000 0.455 39 G N 3.683 112.462 108.800 -0.036 0.000 2.171 39 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.238 39 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.238 39 G C -0.590 174.299 174.900 -0.019 0.000 1.039 39 G CA 0.158 45.242 45.100 -0.026 0.000 0.759 39 G HN 0.492 nan 8.290 nan 0.000 0.501 40 L N -0.466 120.749 121.223 -0.013 0.000 2.409 40 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 40 L C 1.433 178.301 176.870 -0.004 0.000 0.980 40 L CA -1.318 53.521 54.840 -0.002 0.000 0.826 40 L CB 1.958 44.031 42.059 0.022 0.000 1.268 40 L HN -0.086 nan 8.230 nan 0.000 0.407 41 V N 1.401 121.314 119.914 -0.001 0.000 2.871 41 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 41 V C 2.188 178.283 176.094 0.002 0.000 1.082 41 V CA 1.126 63.428 62.300 0.003 0.000 1.105 41 V CB -0.629 31.195 31.823 0.003 0.000 0.713 41 V HN 0.730 nan 8.190 nan 0.000 0.473 42 R N 0.408 120.905 120.500 -0.006 0.000 2.237 42 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 42 R C 2.360 178.640 176.300 -0.032 0.000 1.080 42 R CA 1.021 57.111 56.100 -0.015 0.000 0.995 42 R CB -0.374 29.919 30.300 -0.013 0.000 0.875 42 R HN 0.556 nan 8.270 nan 0.000 0.462 43 A N 1.124 123.913 122.820 -0.053 0.000 1.851 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 43 A C 2.269 179.982 177.584 0.215 0.000 1.195 43 A CA 1.979 53.965 52.037 -0.084 0.000 0.622 43 A CB -0.849 18.015 19.000 -0.226 0.000 0.831 43 A HN 0.247 nan 8.150 nan 0.000 0.444 44 V N -2.625 117.382 119.914 0.156 0.000 2.913 44 V HA 0.057 4.177 4.120 -0.000 0.000 0.260 44 V C 2.317 178.449 176.094 0.063 0.000 1.098 44 V CA 1.722 64.107 62.300 0.141 0.000 1.121 44 V CB -1.345 30.537 31.823 0.098 0.000 0.714 44 V HN 0.550 nan 8.190 nan 0.000 0.487 45 A N 0.500 123.344 122.820 0.039 0.000 2.016 45 A HA 0.348 4.668 4.320 -0.000 0.000 0.217 45 A C 2.410 180.001 177.584 0.011 0.000 1.162 45 A CA 1.454 53.500 52.037 0.016 0.000 0.662 45 A CB -0.686 18.311 19.000 -0.005 0.000 0.812 45 A HN 0.890 nan 8.150 nan 0.000 0.450 46 A N -0.663 122.155 122.820 -0.003 0.000 2.015 46 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 46 A C 1.564 179.114 177.584 -0.056 0.000 1.163 46 A CA 1.124 53.144 52.037 -0.028 0.000 0.646 46 A CB -0.330 18.634 19.000 -0.059 0.000 0.806 46 A HN 0.361 nan 8.150 nan 0.000 0.448 47 L N -0.135 121.031 121.223 -0.094 0.000 2.627 47 L HA 0.088 4.428 4.340 -0.000 0.000 0.233 47 L C 1.844 178.689 176.870 -0.041 0.000 1.144 47 L CA 1.022 55.779 54.840 -0.137 0.000 0.892 47 L CB -0.673 41.265 42.059 -0.202 0.000 1.039 47 L HN 0.446 nan 8.230 nan 0.000 0.442 48 E N 1.114 121.342 120.200 0.047 0.000 2.097 48 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 48 E C -0.610 176.049 176.600 0.097 0.000 1.000 48 E CA 1.660 58.139 56.400 0.131 0.000 0.804 48 E CB -0.844 29.002 29.700 0.244 0.000 0.740 48 E HN 0.296 nan 8.360 nan 0.000 0.454 49 P HA -0.152 nan 4.420 nan 0.000 0.219 49 P C 1.253 178.428 177.300 -0.207 0.000 1.146 49 P CA 1.174 64.110 63.100 -0.273 0.000 0.808 49 P CB -0.054 31.494 31.700 -0.254 0.000 0.779 50 L N -0.880 120.254 121.223 -0.148 0.000 2.156 50 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 50 L C 2.806 179.631 176.870 -0.075 0.000 1.095 50 L CA 1.150 55.903 54.840 -0.146 0.000 0.770 50 L CB -0.602 41.370 42.059 -0.144 0.000 0.914 50 L HN -0.107 nan 8.230 nan 0.000 0.439 51 R N -0.070 120.404 120.500 -0.044 0.000 2.193 51 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 51 R C 2.341 178.635 176.300 -0.009 0.000 1.055 51 R CA 0.873 56.966 56.100 -0.011 0.000 0.995 51 R CB -0.188 30.117 30.300 0.010 0.000 0.893 51 R HN 0.281 nan 8.270 nan 0.000 0.459 52 A N 1.045 123.842 122.820 -0.038 0.000 1.970 52 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 52 A C 2.171 179.740 177.584 -0.025 0.000 1.170 52 A CA 1.211 53.219 52.037 -0.049 0.000 0.645 52 A CB -0.237 18.680 19.000 -0.138 0.000 0.816 52 A HN 0.217 nan 8.150 nan 0.000 0.447 53 V N -3.585 116.329 119.914 0.001 0.000 3.306 53 V HA 0.081 4.201 4.120 -0.000 0.000 0.264 53 V C 0.016 176.188 176.094 0.130 0.000 1.149 53 V CA 0.787 63.171 62.300 0.141 0.000 1.143 53 V CB -0.761 31.119 31.823 0.095 0.000 0.767 53 V HN 0.530 nan 8.190 nan 0.000 0.476 54 D N 0.441 120.874 120.400 0.056 0.000 2.873 54 D HA -0.148 4.492 4.640 -0.000 0.000 0.228 54 D C 0.426 176.772 176.300 0.076 0.000 1.122 54 D CA 1.097 55.131 54.000 0.056 0.000 0.758 54 D CB -1.533 39.302 40.800 0.057 0.000 1.094 54 D HN 1.000 nan 8.370 nan 0.000 0.434 55 A N 0.321 123.186 122.820 0.075 0.000 3.415 55 A HA 0.435 4.755 4.320 -0.000 0.000 0.244 55 A C 1.048 178.707 177.584 0.123 0.000 0.988 55 A CA -0.405 51.714 52.037 0.136 0.000 0.991 55 A CB 0.227 19.402 19.000 0.292 0.000 1.240 55 A HN 0.200 nan 8.150 nan 0.000 0.541 56 L N 0.835 122.092 121.223 0.058 0.000 1.943 56 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 56 L C 1.598 178.502 176.870 0.056 0.000 1.074 56 L CA 1.959 56.818 54.840 0.031 0.000 0.759 56 L CB -0.054 42.014 42.059 0.015 0.000 0.888 56 L HN 0.540 nan 8.230 nan 0.000 0.433 57 G N -0.519 108.306 108.800 0.042 0.000 2.977 57 G HA2 0.307 4.267 3.960 -0.000 0.000 0.306 57 G HA3 0.307 4.267 3.960 -0.000 0.000 0.306 57 G C 0.429 175.327 174.900 -0.003 0.000 0.885 57 G CA -0.244 44.871 45.100 0.025 0.000 1.649 57 G HN 0.438 nan 8.290 nan 0.000 0.514 58 R N 1.373 121.869 120.500 -0.006 0.000 2.402 58 R HA 0.148 4.488 4.340 -0.000 0.000 0.248 58 R C -1.170 174.791 176.300 -0.564 0.000 0.657 58 R CA -0.181 55.778 56.100 -0.233 0.000 0.883 58 R CB 0.336 30.486 30.300 -0.250 0.000 1.556 58 R HN 0.359 nan 8.270 nan 0.000 0.499 59 F N 0.294 120.188 119.950 -0.093 0.000 2.596 59 F HA 0.372 4.899 4.527 0.000 0.000 0.311 59 F C -0.774 174.984 175.800 -0.069 0.000 1.116 59 F CA -0.969 56.965 58.000 -0.111 0.000 0.957 59 F CB 1.847 40.739 39.000 -0.180 0.000 1.250 59 F HN -0.196 nan 8.300 nan 0.000 0.444 60 D N 2.861 123.334 120.400 0.122 0.000 2.359 60 D HA 0.517 5.157 4.640 -0.000 0.000 0.230 60 D C -0.282 176.100 176.300 0.137 0.000 1.118 60 D CA 0.030 54.090 54.000 0.100 0.000 0.844 60 D CB 1.764 42.603 40.800 0.066 0.000 1.059 60 D HN 0.584 nan 8.370 nan 0.000 0.493 61 A N 2.662 125.556 122.820 0.123 0.000 2.279 61 A HA 0.539 4.859 4.320 -0.000 0.000 0.303 61 A C -1.138 176.598 177.584 0.253 0.000 1.108 61 A CA -0.553 51.568 52.037 0.139 0.000 0.830 61 A CB 0.826 19.850 19.000 0.040 0.000 1.106 61 A HN 0.548 nan 8.150 nan 0.000 0.493 62 Y N 1.601 121.988 120.300 0.145 0.000 2.325 62 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 62 Y C -1.781 174.286 175.900 0.278 0.000 1.130 62 Y CA -0.974 57.239 58.100 0.187 0.000 1.264 62 Y CB 0.431 38.997 38.460 0.178 0.000 1.128 62 Y HN 0.487 nan 8.280 nan 0.000 0.469 63 I N 4.022 124.479 120.570 -0.189 0.000 2.460 63 I HA 0.459 4.629 4.170 -0.000 0.000 0.298 63 I C 0.059 176.007 176.117 -0.282 0.000 0.989 63 I CA -0.332 60.856 61.300 -0.187 0.000 1.173 63 I CB 2.304 40.271 38.000 -0.055 0.000 1.338 63 I HN 0.570 nan 8.210 nan 0.000 0.456 64 T N 5.189 119.646 114.554 -0.161 0.000 3.254 64 T HA 0.309 4.659 4.350 -0.000 0.000 0.385 64 T C -0.432 174.254 174.700 -0.023 0.000 1.528 64 T CA -0.282 61.764 62.100 -0.089 0.000 1.212 64 T CB 0.331 69.217 68.868 0.029 0.000 1.145 64 T HN 0.329 nan 8.240 nan 0.000 0.631 65 V N 3.548 123.446 119.914 -0.027 0.000 2.465 65 V HA 0.825 4.945 4.120 -0.000 0.000 0.279 65 V C -0.275 175.825 176.094 0.010 0.000 1.045 65 V CA -0.366 61.941 62.300 0.011 0.000 0.938 65 V CB 1.379 33.237 31.823 0.059 0.000 0.986 65 V HN 0.665 nan 8.190 nan 0.000 0.467 66 R N 3.998 124.514 120.500 0.027 0.000 2.799 66 R HA 0.790 5.130 4.340 -0.000 0.000 0.270 66 R C -0.001 176.321 176.300 0.037 0.000 1.010 66 R CA 0.552 56.668 56.100 0.027 0.000 0.916 66 R CB 1.667 31.982 30.300 0.025 0.000 1.228 66 R HN 1.598 nan 8.270 nan 0.000 0.469 67 G N 0.590 109.412 108.800 0.036 0.000 2.806 67 G HA2 0.264 4.224 3.960 -0.000 0.000 0.236 67 G HA3 0.264 4.224 3.960 -0.000 0.000 0.236 67 G C 0.422 175.348 174.900 0.044 0.000 1.387 67 G CA -0.054 45.068 45.100 0.036 0.000 0.884 67 G HN 1.684 nan 8.290 nan 0.000 0.560 68 G N -1.633 107.190 108.800 0.039 0.000 2.806 68 G HA2 0.435 4.395 3.960 -0.000 0.000 0.236 68 G HA3 0.435 4.395 3.960 -0.000 0.000 0.236 68 G C 1.163 176.092 174.900 0.048 0.000 1.387 68 G CA 0.766 45.891 45.100 0.042 0.000 0.884 68 G HN 2.546 nan 8.290 nan 0.000 0.560 69 G N -1.207 107.622 108.800 0.048 0.000 2.588 69 G HA2 0.547 4.507 3.960 -0.000 0.000 0.281 69 G HA3 0.547 4.507 3.960 -0.000 0.000 0.281 69 G C 0.984 175.928 174.900 0.073 0.000 1.236 69 G CA 0.710 45.839 45.100 0.049 0.000 0.969 69 G HN 1.044 nan 8.290 nan 0.000 0.504 70 K N -0.342 120.094 120.400 0.060 0.000 2.026 70 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 70 K C 2.607 179.297 176.600 0.149 0.000 1.048 70 K CA 2.240 58.574 56.287 0.078 0.000 0.929 70 K CB -0.570 31.926 32.500 -0.006 0.000 0.713 70 K HN 0.358 nan 8.250 nan 0.000 0.439 71 S N -0.872 114.890 115.700 0.102 0.000 2.387 71 S HA -0.004 4.466 4.470 -0.000 0.000 0.226 71 S C 1.997 176.654 174.600 0.095 0.000 1.026 71 S CA 1.123 59.384 58.200 0.101 0.000 0.972 71 S CB -0.718 62.514 63.200 0.053 0.000 0.814 71 S HN 0.552 nan 8.310 nan 0.000 0.477 72 G N 0.737 109.585 108.800 0.079 0.000 2.450 72 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 72 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 72 G C 1.428 176.380 174.900 0.087 0.000 1.130 72 G CA 0.742 45.881 45.100 0.065 0.000 0.760 72 G HN 0.612 nan 8.290 nan 0.000 0.557 73 Q N -0.242 119.642 119.800 0.140 0.000 2.079 73 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 73 Q C 2.620 178.734 176.000 0.189 0.000 0.974 73 Q CA 0.963 56.878 55.803 0.187 0.000 0.840 73 Q CB -0.195 28.719 28.738 0.292 0.000 0.898 73 Q HN 0.555 nan 8.270 nan 0.000 0.430 74 I N 1.193 121.877 120.570 0.190 0.000 2.226 74 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 74 I C 1.640 177.773 176.117 0.027 0.000 1.100 74 I CA 1.065 62.407 61.300 0.070 0.000 1.374 74 I CB -0.380 37.629 38.000 0.016 0.000 1.057 74 I HN 0.145 nan 8.210 nan 0.000 0.413 75 D N 1.120 121.538 120.400 0.030 0.000 2.219 75 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 75 D C 2.251 178.557 176.300 0.009 0.000 0.970 75 D CA 1.387 55.390 54.000 0.005 0.000 0.851 75 D CB 0.059 40.859 40.800 -0.000 0.000 0.943 75 D HN 0.358 nan 8.370 nan 0.000 0.488 76 A N 0.920 123.757 122.820 0.028 0.000 1.898 76 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 76 A C 2.318 179.902 177.584 0.000 0.000 1.181 76 A CA 0.704 52.752 52.037 0.017 0.000 0.620 76 A CB -0.572 18.448 19.000 0.033 0.000 0.819 76 A HN 0.169 nan 8.150 nan 0.000 0.442 77 I N -0.501 120.080 120.570 0.018 0.000 2.394 77 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 77 I C 2.481 178.582 176.117 -0.026 0.000 1.136 77 I CA 1.601 62.897 61.300 -0.007 0.000 1.425 77 I CB -0.271 37.743 38.000 0.025 0.000 1.079 77 I HN 0.405 nan 8.210 nan 0.000 0.425 78 K N 1.412 121.810 120.400 -0.005 0.000 2.009 78 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 78 K C 2.252 178.893 176.600 0.069 0.000 1.049 78 K CA 1.459 57.763 56.287 0.029 0.000 0.929 78 K CB -0.112 32.393 32.500 0.009 0.000 0.714 78 K HN 0.228 nan 8.250 nan 0.000 0.440 79 L N 0.776 122.021 121.223 0.037 0.000 2.156 79 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 79 L C 2.091 178.952 176.870 -0.015 0.000 1.095 79 L CA 1.968 56.834 54.840 0.043 0.000 0.770 79 L CB -1.276 40.793 42.059 0.017 0.000 0.914 79 L HN 0.434 nan 8.230 nan 0.000 0.439 80 G N 0.585 109.349 108.800 -0.060 0.000 2.421 80 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 80 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 80 G C 1.633 176.436 174.900 -0.162 0.000 1.171 80 G CA 0.917 45.932 45.100 -0.141 0.000 0.775 80 G HN 0.425 nan 8.290 nan 0.000 0.543 81 I N 1.456 121.951 120.570 -0.125 0.000 2.361 81 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 81 I C 3.260 179.292 176.117 -0.140 0.000 1.133 81 I CA 0.815 62.026 61.300 -0.147 0.000 1.413 81 I CB -0.208 37.706 38.000 -0.142 0.000 1.073 81 I HN 0.250 nan 8.210 nan 0.000 0.424 82 A N 1.083 123.851 122.820 -0.086 0.000 1.877 82 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 82 A C 2.411 179.951 177.584 -0.075 0.000 1.186 82 A CA 1.463 53.447 52.037 -0.089 0.000 0.620 82 A CB -0.559 18.451 19.000 0.017 0.000 0.822 82 A HN 0.307 nan 8.150 nan 0.000 0.443 83 R N -0.612 119.849 120.500 -0.064 0.000 2.148 83 R HA -0.037 4.303 4.340 -0.000 0.000 0.227 83 R C 2.394 178.667 176.300 -0.045 0.000 1.103 83 R CA 0.949 57.017 56.100 -0.053 0.000 0.983 83 R CB -0.385 29.872 30.300 -0.071 0.000 0.874 83 R HN 0.546 nan 8.270 nan 0.000 0.451 84 A N 1.639 124.409 122.820 -0.083 0.000 1.855 84 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 84 A C 2.133 179.783 177.584 0.111 0.000 1.191 84 A CA 1.336 53.364 52.037 -0.015 0.000 0.613 84 A CB -0.418 18.526 19.000 -0.093 0.000 0.829 84 A HN 0.269 nan 8.150 nan 0.000 0.442 85 L N -1.825 119.380 121.223 -0.029 0.000 2.217 85 L HA 0.092 4.432 4.340 -0.000 0.000 0.211 85 L C 2.053 178.937 176.870 0.022 0.000 1.107 85 L CA 1.452 56.257 54.840 -0.058 0.000 0.783 85 L CB -1.227 40.640 42.059 -0.321 0.000 0.919 85 L HN 0.071 nan 8.230 nan 0.000 0.442 86 V N -0.346 119.574 119.914 0.010 0.000 2.871 86 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 86 V C 2.659 178.782 176.094 0.047 0.000 1.082 86 V CA 1.585 63.904 62.300 0.031 0.000 1.105 86 V CB -0.095 31.736 31.823 0.013 0.000 0.713 86 V HN 0.781 nan 8.190 nan 0.000 0.473 87 Q N -0.730 119.113 119.800 0.073 0.000 2.096 87 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 87 Q C 1.184 177.154 176.000 -0.051 0.000 0.982 87 Q CA 2.185 58.012 55.803 0.039 0.000 0.850 87 Q CB -0.095 28.712 28.738 0.116 0.000 0.901 87 Q HN 0.778 nan 8.270 nan 0.000 0.422 88 Y N 0.016 120.255 120.300 -0.101 0.000 2.607 88 Y HA 0.299 4.849 4.550 -0.000 0.000 0.266 88 Y C -0.634 175.246 175.900 -0.033 0.000 1.178 88 Y CA -0.314 57.692 58.100 -0.157 0.000 1.226 88 Y CB 0.785 38.938 38.460 -0.512 0.000 1.144 88 Y HN 0.000 nan 8.280 nan 0.000 0.528 89 N N 0.358 119.109 118.700 0.085 0.000 2.629 89 N HA 0.136 4.876 4.740 -0.000 0.000 0.277 89 N C -2.532 173.055 175.510 0.128 0.000 1.188 89 N CA -0.928 52.182 53.050 0.100 0.000 0.835 89 N CB 2.020 40.471 38.487 -0.060 0.000 1.420 89 N HN -0.049 nan 8.380 nan 0.000 0.542 90 P HA 0.010 nan 4.420 nan 0.000 0.221 90 P C 0.414 177.769 177.300 0.092 0.000 1.155 90 P CA 0.942 64.085 63.100 0.072 0.000 0.812 90 P CB 0.810 32.532 31.700 0.037 0.000 0.801 91 D N -0.878 119.602 120.400 0.135 0.000 2.224 91 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 91 D C 1.701 178.016 176.300 0.026 0.000 0.965 91 D CA 1.005 55.045 54.000 0.067 0.000 0.852 91 D CB -0.609 40.216 40.800 0.042 0.000 0.947 91 D HN 0.209 nan 8.370 nan 0.000 0.494 92 Y N 0.701 120.993 120.300 -0.014 0.000 2.571 92 Y HA 0.017 4.567 4.550 -0.000 0.000 0.294 92 Y C 2.356 178.222 175.900 -0.057 0.000 1.141 92 Y CA 0.393 58.469 58.100 -0.040 0.000 1.308 92 Y CB -0.098 38.335 38.460 -0.045 0.000 1.002 92 Y HN -0.132 nan 8.280 nan 0.000 0.551 93 R N 0.108 120.663 120.500 0.091 0.000 2.200 93 R HA 0.051 4.391 4.340 -0.000 0.000 0.208 93 R C 1.948 178.255 176.300 0.011 0.000 1.033 93 R CA 0.765 56.887 56.100 0.037 0.000 1.000 93 R CB -0.123 30.198 30.300 0.036 0.000 0.906 93 R HN 0.190 nan 8.270 nan 0.000 0.462 94 A N 0.967 123.785 122.820 -0.003 0.000 2.235 94 A HA -0.054 4.266 4.320 -0.000 0.000 0.208 94 A C 1.047 178.609 177.584 -0.037 0.000 1.172 94 A CA 0.858 52.884 52.037 -0.019 0.000 0.786 94 A CB -0.001 18.983 19.000 -0.027 0.000 0.804 94 A HN 0.423 nan 8.150 nan 0.000 0.479 95 K N -2.905 117.466 120.400 -0.049 0.000 2.588 95 K HA 0.316 4.636 4.320 -0.000 0.000 0.216 95 K C 0.653 177.223 176.600 -0.050 0.000 1.382 95 K CA 0.090 56.341 56.287 -0.059 0.000 1.008 95 K CB -0.414 32.016 32.500 -0.117 0.000 1.138 95 K HN 0.075 nan 8.250 nan 0.000 0.619 96 L N 0.631 121.821 121.223 -0.055 0.000 2.408 96 L HA 0.378 4.718 4.340 -0.000 0.000 0.215 96 L C 1.977 178.887 176.870 0.066 0.000 1.081 96 L CA 1.238 56.008 54.840 -0.116 0.000 0.840 96 L CB 0.149 42.084 42.059 -0.206 0.000 1.002 96 L HN 0.125 nan 8.230 nan 0.000 0.468 97 K N 0.465 120.902 120.400 0.062 0.000 2.031 97 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 97 K C -0.687 175.970 176.600 0.096 0.000 1.049 97 K CA 1.466 57.807 56.287 0.091 0.000 0.939 97 K CB -1.360 31.170 32.500 0.050 0.000 0.717 97 K HN 0.148 nan 8.250 nan 0.000 0.438 98 P HA -0.136 nan 4.420 nan 0.000 0.220 98 P C 0.971 178.320 177.300 0.082 0.000 1.148 98 P CA 0.753 63.886 63.100 0.055 0.000 0.803 98 P CB 0.094 31.813 31.700 0.032 0.000 0.782 99 L N -1.408 119.902 121.223 0.145 0.000 2.552 99 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 99 L C 0.560 177.542 176.870 0.188 0.000 1.146 99 L CA 1.176 56.141 54.840 0.209 0.000 0.858 99 L CB -1.666 40.602 42.059 0.349 0.000 0.969 99 L HN 0.149 nan 8.230 nan 0.000 0.451 100 G N -0.294 108.611 108.800 0.176 0.000 3.038 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.241 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.241 100 G C -0.151 174.711 174.900 -0.063 0.000 0.968 100 G CA 0.158 45.286 45.100 0.047 0.000 0.949 100 G HN 0.349 nan 8.290 nan 0.000 0.394 101 F N 0.503 120.445 119.950 -0.014 0.000 2.495 101 F HA 0.266 4.793 4.527 -0.000 0.000 0.326 101 F C 1.616 177.404 175.800 -0.019 0.000 0.815 101 F CA -0.306 57.683 58.000 -0.019 0.000 1.045 101 F CB 0.130 39.117 39.000 -0.020 0.000 0.946 101 F HN 0.322 nan 8.300 nan 0.000 0.683 102 L N 2.607 123.934 121.223 0.173 0.000 2.382 102 L HA 0.314 4.654 4.340 -0.000 0.000 0.259 102 L C -0.883 176.014 176.870 0.045 0.000 1.291 102 L CA 0.495 55.389 54.840 0.088 0.000 1.176 102 L CB -0.870 41.230 42.059 0.069 0.000 1.373 102 L HN 0.076 nan 8.230 nan 0.000 0.426 103 T N 0.275 114.845 114.554 0.027 0.000 3.435 103 T HA 0.154 4.504 4.350 -0.000 0.000 0.344 103 T C 0.655 175.354 174.700 -0.002 0.000 1.211 103 T CA -0.745 61.359 62.100 0.006 0.000 1.104 103 T CB 2.228 71.092 68.868 -0.006 0.000 1.196 103 T HN 0.282 nan 8.240 nan 0.000 0.471 104 R N 1.481 121.981 120.500 -0.000 0.000 2.328 104 R HA -0.033 4.307 4.340 -0.000 0.000 0.207 104 R C -0.074 176.223 176.300 -0.006 0.000 1.056 104 R CA 0.572 56.671 56.100 -0.002 0.000 1.016 104 R CB -0.442 29.859 30.300 0.002 0.000 0.872 104 R HN 0.857 nan 8.270 nan 0.000 0.471 105 D N -1.200 119.193 120.400 -0.012 0.000 3.620 105 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 105 D C 0.578 176.872 176.300 -0.009 0.000 1.111 105 D CA 0.751 54.741 54.000 -0.016 0.000 1.070 105 D CB -0.689 40.098 40.800 -0.022 0.000 0.891 105 D HN 0.275 nan 8.370 nan 0.000 0.412 106 A N 3.968 126.784 122.820 -0.008 0.000 2.131 106 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 106 A C 1.245 178.826 177.584 -0.004 0.000 1.158 106 A CA 1.092 53.126 52.037 -0.004 0.000 0.665 106 A CB -0.080 18.918 19.000 -0.004 0.000 0.795 106 A HN 0.563 nan 8.150 nan 0.000 0.460 107 R N 0.083 120.579 120.500 -0.007 0.000 2.483 107 R HA 0.258 4.598 4.340 -0.000 0.000 0.329 107 R C -0.522 175.776 176.300 -0.003 0.000 0.961 107 R CA 0.583 56.679 56.100 -0.007 0.000 1.041 107 R CB -0.206 30.087 30.300 -0.011 0.000 0.930 107 R HN 0.363 nan 8.270 nan 0.000 0.413 108 V N -0.450 119.463 119.914 -0.001 0.000 3.087 108 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 108 V C 0.191 176.287 176.094 0.003 0.000 1.187 108 V CA -1.449 60.853 62.300 0.003 0.000 0.999 108 V CB 1.681 33.506 31.823 0.005 0.000 1.049 108 V HN 0.452 nan 8.190 nan 0.000 0.431 109 V N 0.745 120.663 119.914 0.006 0.000 2.788 109 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 109 V C 0.273 176.371 176.094 0.007 0.000 1.069 109 V CA 0.430 62.734 62.300 0.007 0.000 1.173 109 V CB 0.182 32.011 31.823 0.009 0.000 0.925 109 V HN 1.322 nan 8.190 nan 0.000 0.492 110 E N 4.425 124.628 120.200 0.005 0.000 2.232 110 E HA 0.452 4.802 4.350 -0.000 0.000 0.264 110 E C -0.030 176.574 176.600 0.007 0.000 0.973 110 E CA -1.199 55.204 56.400 0.004 0.000 0.849 110 E CB 1.362 31.062 29.700 -0.001 0.000 1.198 110 E HN 0.801 nan 8.360 nan 0.000 0.407 111 R N 1.670 122.175 120.500 0.008 0.000 2.522 111 R HA -0.014 4.326 4.340 -0.000 0.000 0.284 111 R C -0.065 176.240 176.300 0.009 0.000 1.032 111 R CA -0.347 55.761 56.100 0.013 0.000 1.049 111 R CB 0.670 30.982 30.300 0.019 0.000 0.956 111 R HN 0.471 nan 8.270 nan 0.000 0.422 112 K N 5.236 125.646 120.400 0.016 0.000 2.336 112 K HA 0.013 4.333 4.320 -0.000 0.000 0.290 112 K C -0.663 175.942 176.600 0.008 0.000 1.067 112 K CA 0.028 56.324 56.287 0.014 0.000 0.962 112 K CB 0.437 32.953 32.500 0.027 0.000 1.008 112 K HN 0.452 nan 8.250 nan 0.000 0.467 113 K N 4.038 124.418 120.400 -0.032 0.000 2.355 113 K HA -0.038 4.282 4.320 -0.000 0.000 0.270 113 K C 0.405 176.956 176.600 -0.083 0.000 1.003 113 K CA -0.082 56.145 56.287 -0.100 0.000 0.957 113 K CB -0.093 32.291 32.500 -0.193 0.000 0.939 113 K HN 0.446 nan 8.250 nan 0.000 0.482 114 Y N -1.692 118.595 120.300 -0.021 0.000 2.357 114 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 114 Y C 1.408 177.282 175.900 -0.044 0.000 1.260 114 Y CA -0.130 57.949 58.100 -0.035 0.000 1.425 114 Y CB 0.279 38.723 38.460 -0.026 0.000 1.326 114 Y HN 0.837 nan 8.280 nan 0.000 0.580 115 G N 0.679 109.555 108.800 0.126 0.000 2.435 115 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.245 115 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.245 115 G C 0.617 175.467 174.900 -0.084 0.000 1.073 115 G CA 0.591 45.707 45.100 0.026 0.000 0.638 115 G HN 0.623 nan 8.290 nan 0.000 0.521 116 K N -0.614 119.720 120.400 -0.109 0.000 2.761 116 K HA 0.584 4.904 4.320 -0.000 0.000 0.286 116 K C 1.017 177.514 176.600 -0.171 0.000 1.019 116 K CA -0.268 55.963 56.287 -0.094 0.000 1.070 116 K CB -0.008 32.458 32.500 -0.056 0.000 1.387 116 K HN 0.308 nan 8.250 nan 0.000 0.509 117 H N -0.083 118.990 119.070 0.004 0.000 3.091 117 H HA 0.260 4.816 4.556 -0.000 0.000 0.249 117 H C -0.095 175.237 175.328 0.007 0.000 0.985 117 H CA 0.378 56.432 56.048 0.011 0.000 1.177 117 H CB 1.094 30.862 29.762 0.011 0.000 1.456 117 H HN 0.312 nan 8.280 nan 0.000 0.467 118 K N 0.051 120.519 120.400 0.113 0.000 3.307 118 K HA 0.387 4.707 4.320 -0.000 0.000 0.188 118 K C 0.263 176.881 176.600 0.029 0.000 1.063 118 K CA 0.487 56.812 56.287 0.064 0.000 0.949 118 K CB 1.860 34.396 32.500 0.060 0.000 0.707 118 K HN 0.152 nan 8.250 nan 0.000 0.441 119 A N 0.599 123.425 122.820 0.010 0.000 4.159 119 A HA -0.326 3.994 4.320 -0.000 0.000 0.263 119 A C 1.393 178.964 177.584 -0.021 0.000 0.889 119 A CA 2.200 54.229 52.037 -0.013 0.000 1.227 119 A CB -0.981 18.016 19.000 -0.005 0.000 1.051 119 A HN 0.512 nan 8.150 nan 0.000 0.820 120 R N -2.910 117.588 120.500 -0.004 0.000 3.578 120 R HA 0.147 4.487 4.340 -0.000 0.000 0.131 120 R C 0.737 177.044 176.300 0.011 0.000 0.722 120 R CA -0.138 55.958 56.100 -0.006 0.000 1.328 120 R CB 0.039 30.336 30.300 -0.006 0.000 1.650 120 R HN 0.316 nan 8.270 nan 0.000 0.485 121 R N 2.942 123.460 120.500 0.030 0.000 2.483 121 R HA 0.152 4.492 4.340 -0.000 0.000 0.329 121 R C -1.045 175.308 176.300 0.088 0.000 0.961 121 R CA 0.402 56.530 56.100 0.047 0.000 1.041 121 R CB 0.145 30.470 30.300 0.042 0.000 0.930 121 R HN 0.225 nan 8.270 nan 0.000 0.413 122 A N 7.697 130.564 122.820 0.078 0.000 2.304 122 A HA 0.558 4.878 4.320 -0.000 0.000 0.301 122 A C -2.041 175.642 177.584 0.164 0.000 1.132 122 A CA -1.539 50.564 52.037 0.111 0.000 0.819 122 A CB 0.406 19.446 19.000 0.066 0.000 1.094 122 A HN 0.648 nan 8.150 nan 0.000 0.492 123 P HA -0.011 nan 4.420 nan 0.000 0.269 123 P C -0.601 176.780 177.300 0.135 0.000 1.217 123 P CA -0.042 63.199 63.100 0.234 0.000 0.783 123 P CB 0.314 32.186 31.700 0.287 0.000 0.898 124 Q N 0.872 120.724 119.800 0.087 0.000 2.264 124 Q HA -0.074 4.266 4.340 -0.000 0.000 0.296 124 Q C -0.080 175.984 176.000 0.107 0.000 1.103 124 Q CA 0.524 56.376 55.803 0.082 0.000 0.967 124 Q CB -0.292 28.470 28.738 0.040 0.000 1.090 124 Q HN 0.434 nan 8.270 nan 0.000 0.379 125 Y N 2.764 123.076 120.300 0.020 0.000 2.578 125 Y HA 0.012 4.562 4.550 -0.000 0.000 0.339 125 Y C 0.081 175.989 175.900 0.013 0.000 1.231 125 Y CA 0.762 58.872 58.100 0.017 0.000 1.461 125 Y CB 0.596 39.063 38.460 0.012 0.000 1.323 125 Y HN 0.661 nan 8.280 nan 0.000 0.590 126 S N 4.381 119.605 115.700 -0.793 0.000 2.615 126 S HA 0.408 4.878 4.470 -0.000 0.000 0.269 126 S C -0.613 173.610 174.600 -0.628 0.000 1.161 126 S CA -0.620 57.266 58.200 -0.524 0.000 0.817 126 S CB 2.137 65.200 63.200 -0.230 0.000 1.131 126 S HN 0.794 nan 8.310 nan 0.000 0.467 127 K N -0.215 119.994 120.400 -0.318 0.000 2.645 127 K HA 0.203 4.523 4.320 -0.000 0.000 0.203 127 K C -0.044 176.493 176.600 -0.105 0.000 1.653 127 K CA -0.244 55.919 56.287 -0.205 0.000 1.138 127 K CB 0.149 32.569 32.500 -0.135 0.000 1.515 127 K HN 0.559 nan 8.250 nan 0.000 0.592 128 R N 0.000 120.448 120.500 -0.087 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 128 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535