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 2xuy_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA 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 0.000 176.602 176.600 0.003 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.722 29.700 0.037 0.000 0.812 3 Q N 1.038 120.878 119.800 0.067 0.000 2.347 3 Q HA 0.333 4.673 4.340 -0.000 0.000 0.262 3 Q C -1.629 174.421 176.000 0.083 0.000 0.980 3 Q CA -0.677 55.154 55.803 0.047 0.000 0.867 3 Q CB 1.151 29.880 28.738 -0.015 0.000 1.242 3 Q HN 0.160 nan 8.270 nan 0.000 0.453 4 Y N 2.019 122.126 120.300 -0.320 0.000 2.299 4 Y HA 0.273 4.823 4.550 -0.000 0.000 0.326 4 Y C -0.242 175.810 175.900 0.253 0.000 1.164 4 Y CA -0.750 57.242 58.100 -0.179 0.000 1.234 4 Y CB 0.438 38.776 38.460 -0.203 0.000 1.219 4 Y HN 0.493 nan 8.280 nan 0.000 0.497 5 Y N 0.308 120.793 120.300 0.308 0.000 2.634 5 Y HA 0.852 5.402 4.550 -0.000 0.000 0.340 5 Y C -0.429 175.623 175.900 0.253 0.000 1.058 5 Y CA -1.680 56.590 58.100 0.283 0.000 1.081 5 Y CB 2.389 40.957 38.460 0.179 0.000 1.295 5 Y HN 0.644 nan 8.280 nan 0.000 0.487 6 G N 0.982 109.404 108.800 -0.630 0.000 2.596 6 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 6 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 6 G C -1.941 172.613 174.900 -0.576 0.000 1.513 6 G CA -0.813 43.948 45.100 -0.564 0.000 0.851 6 G HN 0.585 nan 8.290 nan 0.000 0.548 7 T N 0.362 114.692 114.554 -0.373 0.000 2.792 7 T HA 0.754 5.104 4.350 -0.000 0.000 0.280 7 T C 0.313 174.992 174.700 -0.036 0.000 0.990 7 T CA 0.010 62.033 62.100 -0.129 0.000 0.960 7 T CB 1.664 70.497 68.868 -0.059 0.000 0.939 7 T HN 1.110 nan 8.240 nan 0.000 0.439 8 G N 2.321 111.125 108.800 0.007 0.000 2.571 8 G HA2 0.768 4.727 3.960 -0.000 0.000 0.304 8 G HA3 0.768 4.727 3.960 -0.000 0.000 0.304 8 G C -1.267 173.651 174.900 0.029 0.000 1.314 8 G CA -0.785 44.328 45.100 0.021 0.000 0.975 8 G HN 0.586 nan 8.290 nan 0.000 0.485 9 R N 0.459 120.973 120.500 0.024 0.000 2.626 9 R HA 0.575 4.915 4.340 -0.000 0.000 0.274 9 R C -1.024 175.286 176.300 0.016 0.000 1.031 9 R CA -0.910 55.204 56.100 0.023 0.000 0.898 9 R CB 2.630 32.943 30.300 0.022 0.000 1.222 9 R HN 0.415 nan 8.270 nan 0.000 0.455 10 R N 2.775 123.284 120.500 0.015 0.000 2.797 10 R HA 0.115 4.455 4.340 -0.000 0.000 0.274 10 R C -1.521 174.781 176.300 0.004 0.000 1.652 10 R CA -0.502 55.601 56.100 0.005 0.000 1.175 10 R CB 1.183 31.483 30.300 0.000 0.000 1.283 10 R HN 0.747 nan 8.270 nan 0.000 0.513 11 K N 3.483 123.885 120.400 0.004 0.000 6.012 11 K HA -0.219 4.101 4.320 -0.000 0.000 0.567 11 K C -0.069 176.536 176.600 0.008 0.000 1.451 11 K CA 1.399 57.688 56.287 0.004 0.000 1.465 11 K CB -0.038 32.461 32.500 -0.002 0.000 1.828 11 K HN 0.807 nan 8.250 nan 0.000 0.335 12 E N -2.162 118.045 120.200 0.011 0.000 3.708 12 E HA -0.291 4.059 4.350 -0.000 0.000 0.307 12 E C -0.010 176.603 176.600 0.021 0.000 0.696 12 E CA 2.042 58.451 56.400 0.015 0.000 1.048 12 E CB -1.594 28.114 29.700 0.013 0.000 1.556 12 E HN 0.782 nan 8.360 nan 0.000 0.448 13 A N 1.170 124.003 122.820 0.023 0.000 2.301 13 A HA 0.552 4.872 4.320 -0.000 0.000 0.298 13 A C 0.159 177.763 177.584 0.034 0.000 1.185 13 A CA -0.281 51.775 52.037 0.032 0.000 0.830 13 A CB 1.156 20.177 19.000 0.035 0.000 1.112 13 A HN 0.005 nan 8.150 nan 0.000 0.508 14 V N 1.323 121.260 119.914 0.037 0.000 2.588 14 V HA 0.780 4.900 4.120 -0.000 0.000 0.304 14 V C 0.177 176.292 176.094 0.035 0.000 1.042 14 V CA -0.240 62.082 62.300 0.036 0.000 0.877 14 V CB 1.486 33.330 31.823 0.035 0.000 0.996 14 V HN 1.298 nan 8.190 nan 0.000 0.425 15 A N 4.752 127.594 122.820 0.036 0.000 2.393 15 A HA 0.820 5.140 4.320 -0.000 0.000 0.306 15 A C -0.533 177.065 177.584 0.024 0.000 1.050 15 A CA -0.868 51.180 52.037 0.018 0.000 0.724 15 A CB 1.535 20.559 19.000 0.040 0.000 1.248 15 A HN 0.752 nan 8.150 nan 0.000 0.424 16 R N 1.705 122.179 120.500 -0.044 0.000 2.207 16 R HA 0.491 4.830 4.340 -0.000 0.000 0.334 16 R C -1.166 174.992 176.300 -0.237 0.000 1.013 16 R CA -0.388 55.677 56.100 -0.058 0.000 0.858 16 R CB 1.268 31.426 30.300 -0.238 0.000 1.094 16 R HN 0.410 nan 8.270 nan 0.000 0.457 17 V N 4.827 124.771 119.914 0.050 0.000 2.417 17 V HA 0.445 4.564 4.120 -0.000 0.000 0.291 17 V C -0.693 175.681 176.094 0.468 0.000 1.024 17 V CA -0.706 61.632 62.300 0.064 0.000 0.861 17 V CB 1.269 33.164 31.823 0.120 0.000 0.985 17 V HN 0.469 nan 8.190 nan 0.000 0.436 18 F N 4.673 124.736 119.950 0.188 0.000 2.460 18 F HA 0.568 5.095 4.527 -0.000 0.000 0.341 18 F C -0.106 175.806 175.800 0.187 0.000 1.130 18 F CA -1.642 56.495 58.000 0.229 0.000 0.962 18 F CB 1.538 40.669 39.000 0.217 0.000 1.171 18 F HN 0.203 nan 8.300 nan 0.000 0.436 19 L N 5.355 126.808 121.223 0.382 0.000 2.255 19 L HA 0.546 4.885 4.340 -0.000 0.000 0.289 19 L C 0.042 176.941 176.870 0.048 0.000 1.046 19 L CA -0.378 54.603 54.840 0.234 0.000 0.816 19 L CB 0.927 43.134 42.059 0.246 0.000 1.197 19 L HN 0.576 nan 8.230 nan 0.000 0.427 20 R N 3.593 124.093 120.500 0.000 0.000 2.803 20 R HA 0.544 4.884 4.340 -0.000 0.000 0.276 20 R C -2.615 173.489 176.300 -0.326 0.000 0.978 20 R CA -1.999 54.000 56.100 -0.169 0.000 0.939 20 R CB 1.930 32.191 30.300 -0.066 0.000 1.179 20 R HN 0.256 nan 8.270 nan 0.000 0.472 21 P HA 0.271 nan 4.420 nan 0.000 0.274 21 P C -0.412 176.731 177.300 -0.260 0.000 1.231 21 P CA -0.024 62.729 63.100 -0.579 0.000 0.790 21 P CB 1.180 32.563 31.700 -0.530 0.000 0.951 22 G N 1.498 110.190 108.800 -0.180 0.000 2.364 22 G HA2 0.080 4.040 3.960 -0.000 0.000 0.286 22 G HA3 0.080 4.040 3.960 -0.000 0.000 0.286 22 G C 0.109 174.985 174.900 -0.041 0.000 1.241 22 G CA -0.359 44.691 45.100 -0.083 0.000 0.887 22 G HN 0.445 nan 8.290 nan 0.000 0.484 23 N N -1.031 117.650 118.700 -0.032 0.000 2.251 23 N HA 0.380 5.119 4.740 -0.000 0.000 0.181 23 N C 1.441 176.921 175.510 -0.051 0.000 1.019 23 N CA 1.877 54.904 53.050 -0.038 0.000 0.862 23 N CB 0.277 38.746 38.487 -0.030 0.000 0.992 23 N HN 1.802 nan 8.380 nan 0.000 0.429 24 G N -0.704 108.080 108.800 -0.027 0.000 3.290 24 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 24 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 24 G C -0.455 174.427 174.900 -0.030 0.000 0.940 24 G CA -0.165 44.917 45.100 -0.030 0.000 0.884 24 G HN 0.631 nan 8.290 nan 0.000 0.649 25 K N 0.119 120.512 120.400 -0.012 0.000 2.138 25 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 25 K C -0.702 175.900 176.600 0.004 0.000 1.015 25 K CA -0.644 55.642 56.287 -0.003 0.000 0.917 25 K CB 2.165 34.674 32.500 0.015 0.000 1.021 25 K HN 0.151 nan 8.250 nan 0.000 0.485 26 V N 1.429 121.351 119.914 0.014 0.000 2.777 26 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 26 V C -1.122 175.026 176.094 0.091 0.000 1.112 26 V CA -0.861 61.459 62.300 0.034 0.000 0.917 26 V CB 2.379 34.162 31.823 -0.068 0.000 1.018 26 V HN 1.007 nan 8.190 nan 0.000 0.426 27 T N 3.823 118.449 114.554 0.119 0.000 2.795 27 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 27 T C -0.382 174.319 174.700 0.002 0.000 0.980 27 T CA -0.531 61.633 62.100 0.107 0.000 1.012 27 T CB 1.581 70.576 68.868 0.212 0.000 0.936 27 T HN 0.407 nan 8.240 nan 0.000 0.457 28 V N 3.250 123.091 119.914 -0.121 0.000 2.384 28 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 28 V C 0.440 176.285 176.094 -0.415 0.000 1.020 28 V CA -1.178 60.931 62.300 -0.319 0.000 0.850 28 V CB 0.711 32.278 31.823 -0.427 0.000 0.987 28 V HN 0.984 nan 8.190 nan 0.000 0.436 29 N N 3.517 121.991 118.700 -0.377 0.000 2.707 29 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 29 N C 0.997 176.414 175.510 -0.155 0.000 0.998 29 N CA 1.285 54.163 53.050 -0.286 0.000 0.751 29 N CB -0.800 37.442 38.487 -0.409 0.000 0.920 29 N HN 1.621 nan 8.380 nan 0.000 0.539 30 G N -0.505 108.284 108.800 -0.019 0.000 2.393 30 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.299 30 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.299 30 G C -0.169 174.713 174.900 -0.029 0.000 0.990 30 G CA 1.002 46.131 45.100 0.048 0.000 1.118 30 G HN 0.749 nan 8.290 nan 0.000 0.513 31 Q N -0.996 118.762 119.800 -0.070 0.000 2.590 31 Q HA 0.379 4.719 4.340 -0.000 0.000 0.295 31 Q C -1.437 174.536 176.000 -0.045 0.000 0.973 31 Q CA -0.983 54.776 55.803 -0.073 0.000 0.768 31 Q CB 1.489 30.148 28.738 -0.132 0.000 1.479 31 Q HN 0.245 nan 8.270 nan 0.000 0.419 32 D N 1.283 121.677 120.400 -0.009 0.000 2.317 32 D HA 0.023 4.663 4.640 -0.000 0.000 0.252 32 D C 0.650 176.972 176.300 0.037 0.000 1.174 32 D CA 0.009 54.031 54.000 0.038 0.000 0.866 32 D CB 0.613 41.441 40.800 0.046 0.000 1.127 32 D HN 0.538 nan 8.370 nan 0.000 0.467 33 F N 5.222 125.137 119.950 -0.060 0.000 2.041 33 F HA -0.338 4.189 4.527 -0.000 0.000 0.296 33 F C 1.301 177.105 175.800 0.007 0.000 1.147 33 F CA 1.874 59.837 58.000 -0.062 0.000 1.214 33 F CB -0.597 38.408 39.000 0.009 0.000 0.947 33 F HN 0.411 nan 8.300 nan 0.000 0.511 34 N N 0.758 119.584 118.700 0.209 0.000 2.678 34 N HA -0.045 4.695 4.740 -0.000 0.000 0.223 34 N C 0.873 176.398 175.510 0.026 0.000 1.455 34 N CA 0.904 54.019 53.050 0.108 0.000 0.907 34 N CB -0.241 38.358 38.487 0.188 0.000 1.239 34 N HN 0.623 nan 8.380 nan 0.000 0.497 35 E N -1.809 118.375 120.200 -0.027 0.000 2.552 35 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 35 E C 0.240 176.834 176.600 -0.011 0.000 0.970 35 E CA -0.018 56.380 56.400 -0.003 0.000 1.571 35 E CB -0.135 29.577 29.700 0.020 0.000 2.223 35 E HN 0.352 nan 8.360 nan 0.000 1.018 36 Y N -0.262 119.887 120.300 -0.252 0.000 2.503 36 Y HA 0.235 4.785 4.550 -0.000 0.000 0.278 36 Y C 0.255 176.034 175.900 -0.202 0.000 1.111 36 Y CA 0.651 58.559 58.100 -0.319 0.000 1.270 36 Y CB 0.523 38.625 38.460 -0.597 0.000 1.063 36 Y HN -0.069 nan 8.280 nan 0.000 0.548 37 F N 1.406 121.185 119.950 -0.284 0.000 2.879 37 F HA 0.365 4.892 4.527 -0.000 0.000 0.354 37 F C 0.095 175.738 175.800 -0.261 0.000 1.291 37 F CA -1.189 56.581 58.000 -0.384 0.000 1.238 37 F CB -0.554 38.089 39.000 -0.595 0.000 1.005 37 F HN -0.054 nan 8.300 nan 0.000 0.508 38 Q N 0.181 119.978 119.800 -0.006 0.000 2.295 38 Q HA 0.480 4.820 4.340 -0.000 0.000 0.259 38 Q C 1.187 177.174 176.000 -0.023 0.000 0.976 38 Q CA 0.901 56.697 55.803 -0.012 0.000 0.923 38 Q CB 0.804 29.536 28.738 -0.010 0.000 1.185 38 Q HN 0.722 nan 8.270 nan 0.000 0.410 39 G N 3.524 112.314 108.800 -0.017 0.000 2.258 39 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 39 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 39 G C 0.042 174.920 174.900 -0.037 0.000 1.006 39 G CA -0.050 45.035 45.100 -0.024 0.000 0.620 39 G HN 0.581 nan 8.290 nan 0.000 0.511 40 L N 2.579 123.768 121.223 -0.056 0.000 2.454 40 L HA 0.255 4.595 4.340 -0.000 0.000 0.284 40 L C 1.722 178.549 176.870 -0.073 0.000 1.139 40 L CA -0.529 54.256 54.840 -0.092 0.000 0.911 40 L CB 1.115 43.072 42.059 -0.170 0.000 1.262 40 L HN 0.019 nan 8.230 nan 0.000 0.453 41 V N 3.100 122.982 119.914 -0.052 0.000 3.456 41 V HA -0.166 3.954 4.120 -0.000 0.000 0.271 41 V C 1.727 177.802 176.094 -0.031 0.000 1.242 41 V CA 1.300 63.582 62.300 -0.030 0.000 1.209 41 V CB -1.289 30.519 31.823 -0.025 0.000 0.961 41 V HN 0.821 nan 8.190 nan 0.000 0.521 42 R N -0.365 120.102 120.500 -0.055 0.000 2.756 42 R HA 0.301 4.641 4.340 -0.000 0.000 0.170 42 R C 2.276 178.555 176.300 -0.036 0.000 0.800 42 R CA 0.834 56.901 56.100 -0.055 0.000 1.052 42 R CB -0.390 29.854 30.300 -0.094 0.000 1.437 42 R HN 0.224 nan 8.270 nan 0.000 0.607 43 A N 1.381 124.137 122.820 -0.107 0.000 1.888 43 A HA -0.358 3.962 4.320 -0.000 0.000 0.249 43 A C 2.028 179.763 177.584 0.252 0.000 2.120 43 A CA 3.250 55.246 52.037 -0.069 0.000 0.772 43 A CB -1.865 17.067 19.000 -0.112 0.000 0.844 43 A HN 0.522 nan 8.150 nan 0.000 0.525 44 V N -2.372 117.709 119.914 0.278 0.000 2.876 44 V HA -0.143 3.977 4.120 -0.000 0.000 0.265 44 V C 2.358 178.544 176.094 0.154 0.000 1.135 44 V CA 2.269 64.717 62.300 0.246 0.000 1.152 44 V CB -2.109 29.812 31.823 0.163 0.000 0.727 44 V HN 0.992 nan 8.190 nan 0.000 0.511 45 A N 0.934 123.825 122.820 0.119 0.000 1.908 45 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 45 A C 2.515 180.177 177.584 0.130 0.000 1.181 45 A CA 2.319 54.411 52.037 0.092 0.000 0.627 45 A CB -1.079 17.943 19.000 0.037 0.000 0.818 45 A HN 1.104 nan 8.150 nan 0.000 0.445 46 A N -1.195 121.716 122.820 0.152 0.000 2.125 46 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 46 A C 1.581 179.244 177.584 0.132 0.000 1.156 46 A CA 1.412 53.548 52.037 0.164 0.000 0.671 46 A CB -0.351 18.785 19.000 0.225 0.000 0.794 46 A HN 0.414 nan 8.150 nan 0.000 0.459 47 L N -1.132 120.145 121.223 0.090 0.000 2.667 47 L HA 0.223 4.563 4.340 -0.000 0.000 0.232 47 L C 1.700 178.586 176.870 0.027 0.000 1.138 47 L CA 0.520 55.364 54.840 0.007 0.000 0.921 47 L CB 0.049 42.069 42.059 -0.065 0.000 1.180 47 L HN 0.220 nan 8.230 nan 0.000 0.487 48 E N 1.046 121.320 120.200 0.123 0.000 2.153 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 48 E C -0.582 175.997 176.600 -0.034 0.000 0.988 48 E CA 1.301 57.795 56.400 0.157 0.000 0.811 48 E CB -0.799 29.105 29.700 0.341 0.000 0.746 48 E HN 0.297 nan 8.360 nan 0.000 0.466 49 P HA -0.199 nan 4.420 nan 0.000 0.214 49 P C 1.490 178.553 177.300 -0.394 0.000 1.163 49 P CA 1.359 64.044 63.100 -0.693 0.000 0.883 49 P CB -0.138 31.340 31.700 -0.371 0.000 0.788 50 L N -0.488 120.605 121.223 -0.217 0.000 1.997 50 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 50 L C 3.025 179.821 176.870 -0.123 0.000 1.074 50 L CA 1.959 56.699 54.840 -0.166 0.000 0.763 50 L CB -1.106 40.861 42.059 -0.154 0.000 0.890 50 L HN -0.089 nan 8.230 nan 0.000 0.434 51 R N -0.072 120.371 120.500 -0.095 0.000 2.211 51 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 51 R C 1.874 178.128 176.300 -0.078 0.000 1.144 51 R CA 1.118 57.183 56.100 -0.058 0.000 0.992 51 R CB -0.363 29.924 30.300 -0.022 0.000 0.869 51 R HN 0.396 nan 8.270 nan 0.000 0.462 52 A N 0.256 122.987 122.820 -0.148 0.000 2.327 52 A HA 0.099 4.419 4.320 -0.000 0.000 0.228 52 A C 1.191 178.663 177.584 -0.188 0.000 1.275 52 A CA 0.352 52.283 52.037 -0.177 0.000 0.875 52 A CB 0.236 19.052 19.000 -0.308 0.000 0.925 52 A HN 0.195 nan 8.150 nan 0.000 0.493 53 V N -5.705 114.124 119.914 -0.141 0.000 3.544 53 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 53 V C 0.381 176.454 176.094 -0.035 0.000 1.580 53 V CA 0.264 62.481 62.300 -0.139 0.000 1.122 53 V CB -0.555 31.178 31.823 -0.149 0.000 0.951 53 V HN 0.337 nan 8.190 nan 0.000 0.448 54 D N 1.353 121.742 120.400 -0.018 0.000 2.550 54 D HA -0.296 4.344 4.640 -0.000 0.000 0.169 54 D C 1.236 177.614 176.300 0.130 0.000 1.466 54 D CA 2.021 56.046 54.000 0.042 0.000 1.315 54 D CB -0.921 39.904 40.800 0.043 0.000 1.201 54 D HN 0.980 nan 8.370 nan 0.000 0.420 55 A N 0.969 123.878 122.820 0.149 0.000 3.004 55 A HA 0.275 4.595 4.320 -0.000 0.000 0.254 55 A C 1.536 179.274 177.584 0.257 0.000 1.857 55 A CA 0.332 52.552 52.037 0.305 0.000 1.460 55 A CB -0.719 18.428 19.000 0.244 0.000 0.963 55 A HN 0.420 nan 8.150 nan 0.000 0.624 56 L N 0.245 121.574 121.223 0.176 0.000 2.262 56 L HA 0.236 4.576 4.340 -0.000 0.000 0.197 56 L C 1.898 178.703 176.870 -0.108 0.000 1.073 56 L CA 0.883 55.712 54.840 -0.019 0.000 0.800 56 L CB 0.070 42.098 42.059 -0.051 0.000 0.987 56 L HN 0.527 nan 8.230 nan 0.000 0.470 57 G N -1.302 107.281 108.800 -0.361 0.000 3.471 57 G HA2 0.041 4.001 3.960 -0.000 0.000 0.254 57 G HA3 0.041 4.001 3.960 -0.000 0.000 0.254 57 G C 0.292 174.846 174.900 -0.577 0.000 1.199 57 G CA -0.176 44.665 45.100 -0.431 0.000 1.683 57 G HN 0.486 nan 8.290 nan 0.000 0.625 58 H N -0.717 118.485 119.070 0.219 0.000 3.622 58 H HA 0.225 4.781 4.556 -0.000 0.000 0.259 58 H C -0.526 174.899 175.328 0.160 0.000 1.145 58 H CA -0.188 55.992 56.048 0.219 0.000 1.178 58 H CB 0.897 30.855 29.762 0.326 0.000 1.542 58 H HN 0.292 nan 8.280 nan 0.000 0.586 59 F N 0.752 120.659 119.950 -0.071 0.000 2.577 59 F HA 0.305 4.832 4.527 -0.000 0.000 0.318 59 F C 0.810 176.552 175.800 -0.097 0.000 1.065 59 F CA -1.354 56.569 58.000 -0.129 0.000 0.929 59 F CB 1.498 40.383 39.000 -0.192 0.000 1.237 59 F HN -0.236 nan 8.300 nan 0.000 0.468 60 D N 1.055 121.509 120.400 0.091 0.000 2.349 60 D HA 0.208 4.848 4.640 -0.000 0.000 0.214 60 D C 0.607 176.961 176.300 0.091 0.000 1.063 60 D CA 0.239 54.272 54.000 0.055 0.000 0.847 60 D CB 0.004 40.816 40.800 0.020 0.000 0.933 60 D HN 0.640 nan 8.370 nan 0.000 0.513 61 A N 1.413 124.307 122.820 0.123 0.000 2.142 61 A HA -0.236 4.084 4.320 -0.000 0.000 0.324 61 A C -0.302 177.384 177.584 0.170 0.000 0.809 61 A CA 0.603 52.725 52.037 0.141 0.000 1.411 61 A CB -0.990 18.050 19.000 0.067 0.000 0.644 61 A HN 0.353 nan 8.150 nan 0.000 0.258 62 Y N 3.498 123.850 120.300 0.087 0.000 2.331 62 Y HA 0.683 5.233 4.550 -0.000 0.000 0.338 62 Y C -0.297 175.570 175.900 -0.055 0.000 0.992 62 Y CA -1.413 56.712 58.100 0.042 0.000 1.121 62 Y CB 0.949 39.474 38.460 0.108 0.000 1.184 62 Y HN 0.583 nan 8.280 nan 0.000 0.469 63 I N 5.348 125.549 120.570 -0.614 0.000 2.545 63 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 63 I C -0.652 175.015 176.117 -0.749 0.000 1.040 63 I CA -0.836 60.091 61.300 -0.622 0.000 1.068 63 I CB 2.433 40.289 38.000 -0.240 0.000 1.251 63 I HN 0.515 nan 8.210 nan 0.000 0.424 64 T N 5.051 119.208 114.554 -0.662 0.000 2.912 64 T HA 0.369 4.719 4.350 -0.000 0.000 0.326 64 T C -0.658 173.892 174.700 -0.249 0.000 1.080 64 T CA -0.325 61.501 62.100 -0.456 0.000 1.000 64 T CB 1.192 69.803 68.868 -0.428 0.000 1.008 64 T HN 0.323 nan 8.240 nan 0.000 0.473 65 V N 4.146 123.961 119.914 -0.166 0.000 2.667 65 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 65 V C -0.518 175.565 176.094 -0.019 0.000 1.048 65 V CA -0.929 61.343 62.300 -0.046 0.000 0.928 65 V CB 1.850 33.701 31.823 0.048 0.000 1.004 65 V HN 0.801 nan 8.190 nan 0.000 0.444 66 R N 3.677 124.185 120.500 0.013 0.000 2.725 66 R HA 0.684 5.024 4.340 -0.000 0.000 0.277 66 R C -0.116 176.211 176.300 0.045 0.000 0.987 66 R CA 0.427 56.542 56.100 0.026 0.000 0.901 66 R CB 1.836 32.143 30.300 0.011 0.000 1.207 66 R HN 1.644 nan 8.270 nan 0.000 0.463 67 G N 0.990 109.822 108.800 0.052 0.000 2.881 67 G HA2 0.219 4.178 3.960 -0.000 0.000 0.681 67 G HA3 0.219 4.178 3.960 -0.000 0.000 0.681 67 G C 0.361 175.290 174.900 0.048 0.000 1.567 67 G CA -0.254 44.873 45.100 0.046 0.000 1.013 67 G HN 1.494 nan 8.290 nan 0.000 0.580 68 G N -0.328 108.494 108.800 0.036 0.000 2.484 68 G HA2 0.541 4.501 3.960 -0.000 0.000 0.225 68 G HA3 0.541 4.501 3.960 -0.000 0.000 0.225 68 G C 0.914 175.830 174.900 0.026 0.000 1.250 68 G CA 0.851 45.968 45.100 0.028 0.000 0.926 68 G HN 2.791 nan 8.290 nan 0.000 0.581 69 G N -1.342 107.467 108.800 0.015 0.000 2.600 69 G HA2 0.644 4.604 3.960 -0.000 0.000 0.303 69 G HA3 0.644 4.604 3.960 -0.000 0.000 0.303 69 G C 0.496 175.390 174.900 -0.010 0.000 1.253 69 G CA 0.630 45.728 45.100 -0.003 0.000 0.974 69 G HN 0.851 nan 8.290 nan 0.000 0.483 70 K N 0.017 120.390 120.400 -0.047 0.000 2.063 70 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 70 K C 2.628 179.130 176.600 -0.163 0.000 1.048 70 K CA 2.174 58.410 56.287 -0.085 0.000 0.928 70 K CB -0.208 32.196 32.500 -0.159 0.000 0.713 70 K HN 0.399 nan 8.250 nan 0.000 0.442 71 S N -0.807 114.802 115.700 -0.152 0.000 2.368 71 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 71 S C 2.054 176.594 174.600 -0.099 0.000 1.029 71 S CA 1.389 59.492 58.200 -0.162 0.000 0.988 71 S CB -0.682 62.446 63.200 -0.119 0.000 0.838 71 S HN 0.496 nan 8.310 nan 0.000 0.462 72 G N 0.767 109.536 108.800 -0.052 0.000 2.446 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 72 G C 1.428 176.330 174.900 0.003 0.000 1.168 72 G CA 0.898 45.985 45.100 -0.021 0.000 0.771 72 G HN 0.610 nan 8.290 nan 0.000 0.551 73 Q N -0.035 119.785 119.800 0.033 0.000 1.978 73 Q HA -0.163 4.176 4.340 -0.000 0.000 0.211 73 Q C 2.598 178.652 176.000 0.090 0.000 1.013 73 Q CA 1.739 57.603 55.803 0.102 0.000 0.869 73 Q CB -0.409 28.457 28.738 0.214 0.000 0.953 73 Q HN 0.522 nan 8.270 nan 0.000 0.415 74 I N 0.920 121.485 120.570 -0.007 0.000 2.479 74 I HA -0.283 3.886 4.170 -0.000 0.000 0.258 74 I C 1.232 177.352 176.117 0.006 0.000 1.165 74 I CA 0.916 62.173 61.300 -0.072 0.000 1.422 74 I CB -0.285 37.494 38.000 -0.368 0.000 1.087 74 I HN 0.216 nan 8.210 nan 0.000 0.441 75 D N 0.185 120.585 120.400 -0.001 0.000 2.366 75 D HA 0.128 4.767 4.640 -0.000 0.000 0.205 75 D C 2.143 178.462 176.300 0.032 0.000 1.022 75 D CA 0.721 54.725 54.000 0.006 0.000 0.868 75 D CB 0.305 41.092 40.800 -0.022 0.000 0.953 75 D HN 0.246 nan 8.370 nan 0.000 0.514 76 A N 0.472 123.320 122.820 0.048 0.000 2.014 76 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 76 A C 2.158 179.784 177.584 0.071 0.000 1.163 76 A CA 0.583 52.652 52.037 0.053 0.000 0.652 76 A CB -0.401 18.633 19.000 0.057 0.000 0.808 76 A HN 0.179 nan 8.150 nan 0.000 0.449 77 I N -0.813 119.818 120.570 0.102 0.000 2.333 77 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 77 I C 2.389 178.576 176.117 0.117 0.000 1.106 77 I CA 1.247 62.618 61.300 0.119 0.000 1.411 77 I CB -0.338 37.771 38.000 0.182 0.000 1.082 77 I HN 0.329 nan 8.210 nan 0.000 0.420 78 K N 1.066 121.536 120.400 0.118 0.000 2.163 78 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 78 K C 2.136 178.845 176.600 0.182 0.000 1.048 78 K CA 1.663 58.039 56.287 0.149 0.000 0.928 78 K CB -0.052 32.493 32.500 0.074 0.000 0.716 78 K HN 0.225 nan 8.250 nan 0.000 0.459 79 L N 0.227 121.519 121.223 0.116 0.000 2.004 79 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 79 L C 2.289 179.211 176.870 0.086 0.000 1.089 79 L CA 2.200 57.100 54.840 0.101 0.000 0.756 79 L CB -1.851 40.242 42.059 0.058 0.000 0.900 79 L HN 0.401 nan 8.230 nan 0.000 0.440 80 G N 1.553 110.391 108.800 0.064 0.000 2.740 80 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.224 80 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.224 80 G C 1.563 176.504 174.900 0.069 0.000 1.156 80 G CA 1.645 46.775 45.100 0.051 0.000 0.766 80 G HN 0.454 nan 8.290 nan 0.000 0.623 81 I N 1.725 122.339 120.570 0.075 0.000 2.099 81 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 81 I C 3.333 179.477 176.117 0.046 0.000 1.066 81 I CA 1.548 62.877 61.300 0.049 0.000 1.324 81 I CB -1.672 36.339 38.000 0.018 0.000 1.037 81 I HN 0.300 nan 8.210 nan 0.000 0.401 82 A N 0.675 123.538 122.820 0.072 0.000 1.933 82 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 82 A C 2.496 180.128 177.584 0.080 0.000 1.175 82 A CA 1.824 53.907 52.037 0.075 0.000 0.628 82 A CB -0.719 18.383 19.000 0.169 0.000 0.814 82 A HN 0.384 nan 8.150 nan 0.000 0.444 83 R N -0.667 119.875 120.500 0.070 0.000 2.235 83 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 83 R C 1.895 178.217 176.300 0.036 0.000 1.059 83 R CA 1.208 57.330 56.100 0.037 0.000 0.997 83 R CB -0.257 30.043 30.300 0.000 0.000 0.884 83 R HN 0.475 nan 8.270 nan 0.000 0.462 84 A N 0.547 123.414 122.820 0.079 0.000 1.884 84 A HA 0.026 4.345 4.320 -0.000 0.000 0.212 84 A C 1.663 179.369 177.584 0.203 0.000 1.265 84 A CA 0.533 52.665 52.037 0.159 0.000 0.626 84 A CB -0.424 18.714 19.000 0.230 0.000 0.943 84 A HN 0.306 nan 8.150 nan 0.000 0.466 85 L N -0.490 120.844 121.223 0.186 0.000 2.642 85 L HA 0.053 4.393 4.340 -0.000 0.000 0.236 85 L C 1.654 178.595 176.870 0.119 0.000 1.169 85 L CA 1.037 55.989 54.840 0.185 0.000 0.851 85 L CB -1.238 40.873 42.059 0.087 0.000 0.968 85 L HN 0.140 nan 8.230 nan 0.000 0.453 86 V N -1.032 118.947 119.914 0.110 0.000 2.992 86 V HA -0.054 4.066 4.120 -0.000 0.000 0.250 86 V C 2.368 178.485 176.094 0.038 0.000 1.090 86 V CA 1.255 63.609 62.300 0.090 0.000 1.101 86 V CB 0.592 32.461 31.823 0.076 0.000 0.743 86 V HN 0.697 nan 8.190 nan 0.000 0.468 87 Q N -0.506 119.319 119.800 0.041 0.000 2.061 87 Q HA -0.051 4.289 4.340 -0.000 0.000 0.195 87 Q C 0.592 176.520 176.000 -0.121 0.000 0.967 87 Q CA 1.260 57.053 55.803 -0.017 0.000 0.829 87 Q CB -0.062 28.703 28.738 0.045 0.000 0.900 87 Q HN 0.696 nan 8.270 nan 0.000 0.450 88 Y N 1.883 121.974 120.300 -0.348 0.000 2.971 88 Y HA 0.232 4.782 4.550 -0.000 0.000 0.384 88 Y C -0.620 175.070 175.900 -0.350 0.000 1.166 88 Y CA 0.101 57.875 58.100 -0.543 0.000 1.973 88 Y CB -0.125 37.444 38.460 -1.486 0.000 2.082 88 Y HN 0.148 nan 8.280 nan 0.000 0.420 89 N N 0.357 118.961 118.700 -0.160 0.000 8.127 89 N HA -0.092 4.648 4.740 -0.000 0.000 0.082 89 N C -2.645 172.845 175.510 -0.034 0.000 0.859 89 N CA -0.274 52.692 53.050 -0.140 0.000 1.319 89 N CB 0.393 38.651 38.487 -0.381 0.000 1.167 89 N HN 0.062 nan 8.380 nan 0.000 1.426 90 P HA -0.010 nan 4.420 nan 0.000 0.218 90 P C 0.608 177.961 177.300 0.088 0.000 1.152 90 P CA 1.170 64.288 63.100 0.031 0.000 0.826 90 P CB 0.372 32.075 31.700 0.004 0.000 0.790 91 D N -1.382 119.084 120.400 0.111 0.000 2.315 91 D HA -0.168 4.472 4.640 -0.000 0.000 0.211 91 D C 0.284 176.714 176.300 0.217 0.000 0.977 91 D CA 0.806 54.893 54.000 0.144 0.000 0.894 91 D CB -0.764 40.122 40.800 0.143 0.000 0.910 91 D HN 0.189 nan 8.370 nan 0.000 0.490 92 Y N 0.279 120.587 120.300 0.014 0.000 2.603 92 Y HA 0.212 4.762 4.550 -0.000 0.000 0.341 92 Y C 1.338 177.240 175.900 0.003 0.000 1.272 92 Y CA 0.003 58.107 58.100 0.008 0.000 1.891 92 Y CB -0.163 38.308 38.460 0.018 0.000 1.910 92 Y HN -0.194 nan 8.280 nan 0.000 0.432 93 R N 0.199 120.745 120.500 0.076 0.000 2.637 93 R HA 0.366 4.706 4.340 -0.000 0.000 0.262 93 R C 1.448 177.759 176.300 0.017 0.000 0.959 93 R CA 0.672 56.805 56.100 0.055 0.000 1.061 93 R CB 0.210 30.544 30.300 0.056 0.000 1.610 93 R HN 0.259 nan 8.270 nan 0.000 0.548 94 A N 1.180 123.991 122.820 -0.015 0.000 2.265 94 A HA 0.057 4.377 4.320 -0.000 0.000 0.213 94 A C 0.830 178.381 177.584 -0.054 0.000 1.255 94 A CA 1.071 53.088 52.037 -0.034 0.000 0.862 94 A CB -0.180 18.790 19.000 -0.049 0.000 0.852 94 A HN 0.337 nan 8.150 nan 0.000 0.484 95 K N -3.635 116.734 120.400 -0.051 0.000 2.552 95 K HA 0.211 4.530 4.320 -0.000 0.000 0.196 95 K C 0.592 177.182 176.600 -0.016 0.000 1.785 95 K CA 0.162 56.410 56.287 -0.065 0.000 1.076 95 K CB -0.746 31.656 32.500 -0.163 0.000 1.559 95 K HN 0.013 nan 8.250 nan 0.000 0.591 96 L N 1.324 122.554 121.223 0.011 0.000 2.131 96 L HA 0.216 4.556 4.340 -0.000 0.000 0.206 96 L C 2.227 179.188 176.870 0.151 0.000 1.087 96 L CA 1.651 56.544 54.840 0.087 0.000 0.767 96 L CB -0.181 41.921 42.059 0.073 0.000 0.917 96 L HN 0.275 nan 8.230 nan 0.000 0.441 97 K N -0.269 120.187 120.400 0.093 0.000 2.067 97 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 97 K C -0.537 176.110 176.600 0.078 0.000 1.048 97 K CA 0.810 57.144 56.287 0.079 0.000 0.954 97 K CB -1.280 31.249 32.500 0.049 0.000 0.737 97 K HN 0.051 nan 8.250 nan 0.000 0.444 98 P HA -0.166 nan 4.420 nan 0.000 0.216 98 P C -0.307 177.045 177.300 0.086 0.000 1.157 98 P CA 1.069 64.207 63.100 0.062 0.000 0.880 98 P CB 0.119 31.849 31.700 0.051 0.000 0.791 99 L N -1.376 119.946 121.223 0.165 0.000 2.309 99 L HA 0.322 4.661 4.340 -0.000 0.000 0.282 99 L C 1.663 178.633 176.870 0.167 0.000 1.036 99 L CA -0.082 54.877 54.840 0.198 0.000 0.806 99 L CB 0.200 42.554 42.059 0.493 0.000 1.220 99 L HN 0.017 nan 8.230 nan 0.000 0.429 100 G N 1.621 110.391 108.800 -0.050 0.000 3.079 100 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.205 100 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.205 100 G C 1.052 175.894 174.900 -0.097 0.000 1.203 100 G CA -0.067 44.987 45.100 -0.076 0.000 0.929 100 G HN 0.550 nan 8.290 nan 0.000 0.498 101 F N -0.164 119.788 119.950 0.004 0.000 2.346 101 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 101 F C 2.314 178.120 175.800 0.010 0.000 1.070 101 F CA 0.736 58.741 58.000 0.008 0.000 1.407 101 F CB -0.093 38.913 39.000 0.010 0.000 1.072 101 F HN 0.217 nan 8.300 nan 0.000 0.543 102 L N -1.054 120.270 121.223 0.168 0.000 2.130 102 L HA 0.001 4.341 4.340 -0.000 0.000 0.200 102 L C 0.956 177.856 176.870 0.049 0.000 1.075 102 L CA 0.326 55.226 54.840 0.101 0.000 0.768 102 L CB -0.696 41.415 42.059 0.085 0.000 0.933 102 L HN -0.135 nan 8.230 nan 0.000 0.451 103 T N 0.733 115.303 114.554 0.026 0.000 2.830 103 T HA -0.171 4.179 4.350 -0.000 0.000 0.282 103 T C 1.111 175.809 174.700 -0.003 0.000 1.024 103 T CA 0.326 62.428 62.100 0.003 0.000 1.144 103 T CB 0.781 69.640 68.868 -0.016 0.000 1.035 103 T HN 0.232 nan 8.240 nan 0.000 0.507 104 R N 2.271 122.771 120.500 -0.001 0.000 2.109 104 R HA -0.130 4.210 4.340 -0.000 0.000 0.227 104 R C 0.438 176.729 176.300 -0.015 0.000 1.132 104 R CA 2.047 58.145 56.100 -0.003 0.000 0.907 104 R CB -0.111 30.190 30.300 0.000 0.000 0.825 104 R HN 0.898 nan 8.270 nan 0.000 0.432 105 D N -3.265 117.126 120.400 -0.015 0.000 2.774 105 D HA -0.067 4.572 4.640 -0.000 0.000 0.175 105 D C -0.771 175.520 176.300 -0.015 0.000 0.997 105 D CA 0.636 54.623 54.000 -0.022 0.000 0.844 105 D CB -1.124 39.657 40.800 -0.033 0.000 0.894 105 D HN 0.472 nan 8.370 nan 0.000 0.431 106 A N 1.675 124.489 122.820 -0.010 0.000 2.223 106 A HA 0.131 4.451 4.320 -0.000 0.000 0.222 106 A C 0.981 178.561 177.584 -0.007 0.000 1.317 106 A CA 0.172 52.205 52.037 -0.006 0.000 0.985 106 A CB -0.212 18.786 19.000 -0.003 0.000 0.858 106 A HN 0.369 nan 8.150 nan 0.000 0.496 107 R N -0.108 120.385 120.500 -0.011 0.000 2.449 107 R HA 0.357 4.697 4.340 -0.000 0.000 0.296 107 R C -0.075 176.220 176.300 -0.008 0.000 1.047 107 R CA 0.370 56.464 56.100 -0.011 0.000 1.018 107 R CB 0.574 30.865 30.300 -0.016 0.000 0.962 107 R HN 0.346 nan 8.270 nan 0.000 0.428 108 V N -0.756 119.155 119.914 -0.005 0.000 3.182 108 V HA 0.493 4.613 4.120 -0.000 0.000 0.308 108 V C -0.074 176.019 176.094 -0.002 0.000 1.240 108 V CA -1.319 60.979 62.300 -0.003 0.000 1.063 108 V CB 1.521 33.344 31.823 -0.000 0.000 1.076 108 V HN 0.363 nan 8.190 nan 0.000 0.446 109 V N 0.543 120.457 119.914 0.000 0.000 2.763 109 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 109 V C 0.442 176.539 176.094 0.005 0.000 1.059 109 V CA 0.145 62.446 62.300 0.002 0.000 1.138 109 V CB 0.382 32.207 31.823 0.004 0.000 0.940 109 V HN 1.041 nan 8.190 nan 0.000 0.489 110 E N 3.928 124.132 120.200 0.007 0.000 2.229 110 E HA 0.242 4.591 4.350 -0.000 0.000 0.283 110 E C 0.474 177.082 176.600 0.014 0.000 1.030 110 E CA -0.736 55.670 56.400 0.010 0.000 0.836 110 E CB 0.672 30.379 29.700 0.010 0.000 1.068 110 E HN 0.644 nan 8.360 nan 0.000 0.401 111 R N 4.086 124.595 120.500 0.014 0.000 2.619 111 R HA -0.077 4.262 4.340 -0.000 0.000 0.268 111 R C -0.263 176.054 176.300 0.027 0.000 0.990 111 R CA 0.200 56.310 56.100 0.017 0.000 1.092 111 R CB 0.580 30.888 30.300 0.014 0.000 0.935 111 R HN 0.351 nan 8.270 nan 0.000 0.415 112 K N 4.203 124.622 120.400 0.031 0.000 2.285 112 K HA 0.100 4.420 4.320 -0.000 0.000 0.286 112 K C -0.990 175.651 176.600 0.067 0.000 1.072 112 K CA -0.199 56.115 56.287 0.045 0.000 0.913 112 K CB 0.705 33.231 32.500 0.044 0.000 1.067 112 K HN 0.417 nan 8.250 nan 0.000 0.479 113 K N 3.232 123.686 120.400 0.089 0.000 2.098 113 K HA 0.169 4.489 4.320 -0.000 0.000 0.261 113 K C -0.434 176.294 176.600 0.212 0.000 0.987 113 K CA -0.585 55.802 56.287 0.166 0.000 0.916 113 K CB 0.343 32.930 32.500 0.146 0.000 1.039 113 K HN 0.355 nan 8.250 nan 0.000 0.455 114 Y N -0.258 120.033 120.300 -0.014 0.000 2.411 114 Y HA 0.444 4.994 4.550 -0.000 0.000 0.333 114 Y C 1.179 177.058 175.900 -0.036 0.000 1.186 114 Y CA -0.624 57.465 58.100 -0.019 0.000 1.381 114 Y CB 0.125 38.576 38.460 -0.015 0.000 1.273 114 Y HN 0.755 nan 8.280 nan 0.000 0.546 115 G N 2.232 110.963 108.800 -0.114 0.000 2.349 115 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.213 115 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.213 115 G C 0.188 174.961 174.900 -0.212 0.000 1.044 115 G CA 0.008 44.958 45.100 -0.250 0.000 0.633 115 G HN 0.669 nan 8.290 nan 0.000 0.506 116 K N -0.368 119.935 120.400 -0.161 0.000 2.168 116 K HA 0.622 4.941 4.320 -0.000 0.000 0.239 116 K C 0.710 177.242 176.600 -0.113 0.000 0.999 116 K CA -0.905 55.275 56.287 -0.178 0.000 0.900 116 K CB 0.909 33.350 32.500 -0.098 0.000 1.111 116 K HN 0.141 nan 8.250 nan 0.000 0.452 117 H N 0.849 119.915 119.070 -0.006 0.000 2.482 117 H HA 0.094 4.650 4.556 -0.000 0.000 0.286 117 H C -0.022 175.310 175.328 0.008 0.000 1.017 117 H CA 1.032 57.081 56.048 0.003 0.000 1.322 117 H CB 0.492 30.254 29.762 0.000 0.000 1.426 117 H HN 0.343 nan 8.280 nan 0.000 0.546 118 K N -0.781 119.690 120.400 0.118 0.000 3.429 118 K HA 0.366 4.685 4.320 -0.000 0.000 0.166 118 K C 0.100 176.727 176.600 0.046 0.000 1.079 118 K CA 0.471 56.803 56.287 0.075 0.000 0.750 118 K CB 1.331 33.872 32.500 0.068 0.000 0.883 118 K HN 0.112 nan 8.250 nan 0.000 0.549 119 A N 0.319 123.164 122.820 0.040 0.000 3.721 119 A HA -0.317 4.003 4.320 -0.000 0.000 0.270 119 A C 1.394 178.988 177.584 0.016 0.000 1.036 119 A CA 2.105 54.161 52.037 0.031 0.000 1.102 119 A CB -0.726 18.292 19.000 0.030 0.000 1.100 119 A HN 0.483 nan 8.150 nan 0.000 0.887 120 R N -2.484 118.024 120.500 0.012 0.000 3.969 120 R HA 0.154 4.494 4.340 -0.000 0.000 0.120 120 R C 0.741 177.040 176.300 -0.001 0.000 0.681 120 R CA 0.134 56.236 56.100 0.003 0.000 1.259 120 R CB -0.355 29.949 30.300 0.007 0.000 1.619 120 R HN 0.414 nan 8.270 nan 0.000 0.452 121 R N 3.242 123.755 120.500 0.021 0.000 2.723 121 R HA 0.106 4.446 4.340 -0.000 0.000 0.358 121 R C -0.798 175.509 176.300 0.011 0.000 0.966 121 R CA 0.284 56.408 56.100 0.040 0.000 1.022 121 R CB -0.478 29.873 30.300 0.086 0.000 0.945 121 R HN 0.211 nan 8.270 nan 0.000 0.420 122 A N 7.623 130.426 122.820 -0.029 0.000 2.340 122 A HA 0.447 4.767 4.320 -0.000 0.000 0.268 122 A C -1.843 175.691 177.584 -0.084 0.000 1.100 122 A CA -1.322 50.655 52.037 -0.100 0.000 0.803 122 A CB 0.211 19.151 19.000 -0.100 0.000 1.043 122 A HN 0.597 nan 8.150 nan 0.000 0.488 123 P HA -0.043 nan 4.420 nan 0.000 0.272 123 P C -0.547 176.763 177.300 0.016 0.000 1.243 123 P CA -0.088 62.927 63.100 -0.141 0.000 0.803 123 P CB 0.396 31.941 31.700 -0.258 0.000 0.974 124 Q N -0.185 119.668 119.800 0.088 0.000 2.286 124 Q HA 0.103 4.443 4.340 -0.000 0.000 0.257 124 Q C -0.636 175.447 176.000 0.138 0.000 0.941 124 Q CA -0.525 55.339 55.803 0.102 0.000 0.912 124 Q CB 0.161 28.957 28.738 0.096 0.000 1.192 124 Q HN 0.335 nan 8.270 nan 0.000 0.410 125 Y N 2.576 122.875 120.300 -0.002 0.000 2.526 125 Y HA -0.012 4.538 4.550 -0.000 0.000 0.330 125 Y C 0.167 176.065 175.900 -0.004 0.000 1.156 125 Y CA 0.494 58.589 58.100 -0.008 0.000 1.419 125 Y CB 1.027 39.481 38.460 -0.011 0.000 1.250 125 Y HN 0.705 nan 8.280 nan 0.000 0.540 126 S N 3.876 119.785 115.700 0.349 0.000 2.811 126 S HA 0.115 4.585 4.470 -0.000 0.000 0.237 126 S C 1.257 175.795 174.600 -0.104 0.000 1.038 126 S CA 0.369 58.598 58.200 0.048 0.000 0.881 126 S CB 0.225 63.471 63.200 0.075 0.000 0.815 126 S HN 0.763 nan 8.310 nan 0.000 0.582 127 K N 0.447 120.887 120.400 0.068 0.000 10.883 127 K HA -0.261 4.059 4.320 -0.000 0.000 0.526 127 K C 0.604 177.183 176.600 -0.035 0.000 0.382 127 K CA 1.816 58.104 56.287 0.001 0.000 1.943 127 K CB -1.352 30.949 32.500 -0.333 0.000 0.766 127 K HN 0.447 nan 8.250 nan 0.000 1.214 128 R N 0.000 120.441 120.500 -0.098 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 128 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535