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 2qnh_1_j DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.363 176.600 -0.395 0.000 1.382 2 E CA 0.000 56.223 56.400 -0.295 0.000 0.976 2 E CB 0.000 29.586 29.700 -0.191 0.000 0.812 3 Q N 0.553 120.069 119.800 -0.473 0.000 2.334 3 Q HA 0.386 4.726 4.340 0.000 0.000 0.249 3 Q C -2.141 173.792 176.000 -0.111 0.000 0.909 3 Q CA -0.336 55.312 55.803 -0.259 0.000 0.823 3 Q CB 1.385 30.066 28.738 -0.095 0.000 1.353 3 Q HN 0.379 nan 8.270 nan 0.000 0.433 4 Y N 2.410 122.861 120.300 0.253 0.000 2.468 4 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 4 Y C -0.505 175.648 175.900 0.421 0.000 1.021 4 Y CA -1.173 57.136 58.100 0.349 0.000 1.079 4 Y CB 1.516 40.219 38.460 0.406 0.000 1.226 4 Y HN 0.600 nan 8.280 nan 0.000 0.460 5 Y N -0.699 119.810 120.300 0.349 0.000 2.638 5 Y HA 0.946 5.496 4.550 0.000 0.000 0.339 5 Y C -0.908 175.096 175.900 0.174 0.000 1.084 5 Y CA -2.725 55.536 58.100 0.269 0.000 1.068 5 Y CB 1.857 40.469 38.460 0.253 0.000 1.294 5 Y HN 0.656 nan 8.280 nan 0.000 0.480 6 G N 1.273 110.002 108.800 -0.119 0.000 2.334 6 G HA2 0.468 4.428 3.960 0.000 0.000 0.290 6 G HA3 0.468 4.428 3.960 0.000 0.000 0.290 6 G C -0.616 174.188 174.900 -0.161 0.000 1.310 6 G CA -0.238 44.698 45.100 -0.274 0.000 1.308 6 G HN 1.021 nan 8.290 nan 0.000 0.612 7 T N -0.117 114.331 114.554 -0.177 0.000 3.092 7 T HA 0.773 5.123 4.350 0.000 0.000 0.374 7 T C 0.845 175.499 174.700 -0.076 0.000 1.190 7 T CA 0.016 62.073 62.100 -0.071 0.000 1.021 7 T CB 1.267 70.120 68.868 -0.025 0.000 1.556 7 T HN 2.062 nan 8.240 nan 0.000 0.540 8 G N -0.343 108.427 108.800 -0.049 0.000 2.169 8 G HA2 0.463 4.423 3.960 0.000 0.000 0.286 8 G HA3 0.463 4.423 3.960 0.000 0.000 0.286 8 G C -1.368 173.512 174.900 -0.033 0.000 1.742 8 G CA -1.057 44.012 45.100 -0.052 0.000 0.904 8 G HN 0.724 nan 8.290 nan 0.000 0.735 9 R N 0.477 120.958 120.500 -0.032 0.000 2.707 9 R HA 0.881 5.221 4.340 0.000 0.000 0.272 9 R C -0.526 175.760 176.300 -0.024 0.000 1.011 9 R CA -1.081 55.007 56.100 -0.020 0.000 0.893 9 R CB 2.974 33.268 30.300 -0.010 0.000 1.233 9 R HN 0.755 nan 8.270 nan 0.000 0.464 10 R N 1.448 121.938 120.500 -0.017 0.000 3.681 10 R HA -0.001 4.339 4.340 0.000 0.000 0.252 10 R C -1.445 174.849 176.300 -0.011 0.000 1.000 10 R CA -0.695 55.395 56.100 -0.016 0.000 1.056 10 R CB 0.713 30.998 30.300 -0.025 0.000 1.243 10 R HN 0.572 nan 8.270 nan 0.000 0.549 11 K N 2.581 122.976 120.400 -0.008 0.000 3.071 11 K HA -0.219 4.101 4.320 0.000 0.000 0.262 11 K C -1.273 175.325 176.600 -0.003 0.000 0.977 11 K CA 1.828 58.111 56.287 -0.006 0.000 0.721 11 K CB -1.400 31.096 32.500 -0.007 0.000 1.293 11 K HN 0.798 nan 8.250 nan 0.000 0.475 12 E N -2.752 117.447 120.200 -0.002 0.000 2.937 12 E HA -0.173 4.177 4.350 0.000 0.000 0.152 12 E C -0.722 175.879 176.600 0.002 0.000 1.769 12 E CA 0.900 57.301 56.400 0.001 0.000 0.688 12 E CB -1.062 28.639 29.700 0.001 0.000 1.091 12 E HN 0.588 nan 8.360 nan 0.000 0.362 13 A N 0.972 123.793 122.820 0.002 0.000 2.532 13 A HA 0.599 4.919 4.320 0.000 0.000 0.296 13 A C -0.987 176.599 177.584 0.003 0.000 1.058 13 A CA -0.587 51.452 52.037 0.005 0.000 0.729 13 A CB 1.621 20.624 19.000 0.005 0.000 1.285 13 A HN 0.222 nan 8.150 nan 0.000 0.396 14 V N 1.372 121.290 119.914 0.007 0.000 2.409 14 V HA 0.703 4.823 4.120 0.000 0.000 0.291 14 V C 0.536 176.629 176.094 -0.003 0.000 1.020 14 V CA 0.077 62.379 62.300 0.004 0.000 0.848 14 V CB 1.641 33.472 31.823 0.014 0.000 0.990 14 V HN 1.530 nan 8.190 nan 0.000 0.430 15 A N 5.452 128.260 122.820 -0.020 0.000 3.056 15 A HA 0.446 4.766 4.320 0.000 0.000 0.328 15 A C 0.444 177.975 177.584 -0.089 0.000 1.233 15 A CA -0.627 51.387 52.037 -0.038 0.000 0.965 15 A CB -0.176 18.804 19.000 -0.033 0.000 1.123 15 A HN 0.684 nan 8.150 nan 0.000 0.502 16 R N 0.460 120.894 120.500 -0.109 0.000 2.504 16 R HA 0.149 4.489 4.340 0.000 0.000 0.291 16 R C -0.631 175.384 176.300 -0.475 0.000 0.974 16 R CA 0.421 56.387 56.100 -0.222 0.000 1.077 16 R CB 0.278 30.475 30.300 -0.172 0.000 0.926 16 R HN 0.301 nan 8.270 nan 0.000 0.407 17 V N 5.326 124.957 119.914 -0.471 0.000 2.656 17 V HA 0.426 4.546 4.120 0.000 0.000 0.307 17 V C -0.426 175.486 176.094 -0.303 0.000 1.051 17 V CA -0.650 61.401 62.300 -0.415 0.000 0.893 17 V CB 1.877 33.620 31.823 -0.133 0.000 0.999 17 V HN 0.578 nan 8.190 nan 0.000 0.426 18 F N 4.852 124.906 119.950 0.174 0.000 2.453 18 F HA 0.522 5.049 4.527 0.000 0.000 0.358 18 F C -0.001 175.932 175.800 0.222 0.000 1.129 18 F CA -0.602 57.520 58.000 0.204 0.000 1.200 18 F CB 0.771 39.883 39.000 0.187 0.000 1.431 18 F HN 0.182 nan 8.300 nan 0.000 0.503 19 L N 2.876 124.347 121.223 0.413 0.000 2.417 19 L HA 0.629 4.969 4.340 0.000 0.000 0.268 19 L C 0.053 177.162 176.870 0.398 0.000 1.158 19 L CA -0.179 54.938 54.840 0.462 0.000 0.819 19 L CB 1.020 43.425 42.059 0.576 0.000 1.112 19 L HN 0.495 nan 8.230 nan 0.000 0.458 20 R N 2.244 122.870 120.500 0.210 0.000 2.739 20 R HA 0.357 4.697 4.340 0.000 0.000 0.266 20 R C -2.894 173.134 176.300 -0.453 0.000 1.044 20 R CA -1.560 54.450 56.100 -0.151 0.000 0.885 20 R CB 1.303 31.586 30.300 -0.028 0.000 1.260 20 R HN 0.104 nan 8.270 nan 0.000 0.477 21 P HA 0.189 nan 4.420 nan 0.000 0.263 21 P C -0.466 176.684 177.300 -0.250 0.000 1.168 21 P CA 0.833 63.642 63.100 -0.485 0.000 0.759 21 P CB 0.699 32.204 31.700 -0.324 0.000 0.782 22 G N 2.080 110.764 108.800 -0.193 0.000 2.623 22 G HA2 0.122 4.082 3.960 0.000 0.000 0.085 22 G HA3 0.122 4.082 3.960 0.000 0.000 0.085 22 G C -0.689 174.170 174.900 -0.069 0.000 1.116 22 G CA -0.177 44.861 45.100 -0.103 0.000 1.200 22 G HN 0.446 nan 8.290 nan 0.000 0.556 23 N N 0.079 118.743 118.700 -0.060 0.000 2.466 23 N HA 0.427 5.167 4.740 0.000 0.000 0.272 23 N C 0.739 176.217 175.510 -0.053 0.000 1.455 23 N CA 1.162 54.185 53.050 -0.045 0.000 0.875 23 N CB 0.359 38.824 38.487 -0.036 0.000 1.372 23 N HN 1.850 nan 8.380 nan 0.000 0.492 24 G N 1.663 110.432 108.800 -0.051 0.000 2.323 24 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 24 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 24 G C -0.558 174.278 174.900 -0.107 0.000 1.040 24 G CA 0.110 45.172 45.100 -0.063 0.000 0.942 24 G HN 0.281 nan 8.290 nan 0.000 0.506 25 K N 0.252 120.567 120.400 -0.143 0.000 2.250 25 K HA 0.366 4.686 4.320 0.000 0.000 0.285 25 K C 0.069 176.531 176.600 -0.229 0.000 1.097 25 K CA -0.490 55.686 56.287 -0.184 0.000 0.913 25 K CB 2.077 34.437 32.500 -0.233 0.000 1.179 25 K HN 0.283 nan 8.250 nan 0.000 0.462 26 V N 4.143 123.962 119.914 -0.159 0.000 2.318 26 V HA 0.189 4.309 4.120 0.000 0.000 0.271 26 V C -0.590 175.516 176.094 0.019 0.000 1.030 26 V CA -0.023 62.210 62.300 -0.112 0.000 0.844 26 V CB 0.997 32.702 31.823 -0.197 0.000 1.015 26 V HN 0.658 nan 8.190 nan 0.000 0.460 27 T N 5.704 120.293 114.554 0.060 0.000 2.859 27 T HA 0.721 5.071 4.350 0.000 0.000 0.281 27 T C -0.823 173.992 174.700 0.191 0.000 1.005 27 T CA -0.357 61.851 62.100 0.180 0.000 1.025 27 T CB 1.667 70.706 68.868 0.284 0.000 0.977 27 T HN 0.526 nan 8.240 nan 0.000 0.458 28 V N 3.731 123.769 119.914 0.206 0.000 2.697 28 V HA 0.419 4.539 4.120 0.000 0.000 0.300 28 V C 0.415 176.643 176.094 0.223 0.000 1.115 28 V CA -0.653 61.758 62.300 0.185 0.000 0.912 28 V CB 1.517 33.414 31.823 0.122 0.000 1.024 28 V HN 1.056 nan 8.190 nan 0.000 0.431 29 N N 4.004 122.774 118.700 0.117 0.000 2.945 29 N HA -0.203 4.537 4.740 0.000 0.000 0.209 29 N C 1.264 176.807 175.510 0.055 0.000 0.546 29 N CA 2.636 55.691 53.050 0.007 0.000 1.825 29 N CB -1.587 36.788 38.487 -0.185 0.000 1.560 29 N HN 0.871 nan 8.380 nan 0.000 0.369 30 G N -0.916 107.931 108.800 0.078 0.000 2.695 30 G HA2 0.289 4.249 3.960 0.000 0.000 0.219 30 G HA3 0.289 4.249 3.960 0.000 0.000 0.219 30 G C 0.494 175.468 174.900 0.123 0.000 1.295 30 G CA 0.951 46.101 45.100 0.084 0.000 0.882 30 G HN 0.570 nan 8.290 nan 0.000 0.570 31 Q N -0.394 119.495 119.800 0.148 0.000 3.018 31 Q HA 0.308 4.648 4.340 0.000 0.000 0.209 31 Q C -0.493 175.626 176.000 0.199 0.000 1.036 31 Q CA -0.994 54.906 55.803 0.160 0.000 0.886 31 Q CB 0.650 29.467 28.738 0.131 0.000 2.058 31 Q HN 0.177 nan 8.270 nan 0.000 0.452 32 D N -0.046 120.466 120.400 0.187 0.000 2.174 32 D HA -0.072 4.568 4.640 0.000 0.000 0.245 32 D C 0.889 177.376 176.300 0.312 0.000 1.301 32 D CA 0.368 54.502 54.000 0.222 0.000 0.959 32 D CB 0.113 40.998 40.800 0.142 0.000 1.231 32 D HN 0.309 nan 8.370 nan 0.000 0.535 33 F N 0.030 119.976 119.950 -0.007 0.000 2.449 33 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 33 F C 1.838 177.682 175.800 0.074 0.000 1.092 33 F CA 0.687 58.680 58.000 -0.010 0.000 1.446 33 F CB -0.896 38.032 39.000 -0.119 0.000 1.084 33 F HN 0.200 nan 8.300 nan 0.000 0.567 34 N N 0.061 118.906 118.700 0.242 0.000 2.058 34 N HA -0.176 4.564 4.740 0.000 0.000 0.191 34 N C 1.816 177.413 175.510 0.144 0.000 1.037 34 N CA 1.430 54.575 53.050 0.159 0.000 0.848 34 N CB -0.326 38.232 38.487 0.117 0.000 1.021 34 N HN 0.156 nan 8.380 nan 0.000 0.422 35 E N -1.046 119.253 120.200 0.164 0.000 2.122 35 E HA 0.024 4.374 4.350 0.000 0.000 0.190 35 E C -0.591 176.141 176.600 0.220 0.000 0.977 35 E CA 0.489 56.984 56.400 0.159 0.000 0.820 35 E CB 0.149 29.938 29.700 0.147 0.000 0.770 35 E HN 0.405 nan 8.360 nan 0.000 0.462 36 Y N -0.421 119.949 120.300 0.116 0.000 2.332 36 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 36 Y C -1.541 174.506 175.900 0.246 0.000 0.978 36 Y CA -1.572 56.596 58.100 0.113 0.000 1.205 36 Y CB 0.372 38.891 38.460 0.099 0.000 1.131 36 Y HN 0.035 nan 8.280 nan 0.000 0.462 37 F N 4.345 123.888 119.950 -0.677 0.000 2.173 37 F HA -0.068 4.459 4.527 -0.000 0.000 0.528 37 F C -1.103 174.549 175.800 -0.246 0.000 1.296 37 F CA -0.095 57.526 58.000 -0.630 0.000 1.702 37 F CB -0.546 38.004 39.000 -0.750 0.000 2.710 37 F HN 0.536 nan 8.300 nan 0.000 0.720 38 Q N 1.611 121.333 119.800 -0.131 0.000 2.333 38 Q HA 0.623 4.963 4.340 0.000 0.000 0.268 38 Q C 0.616 176.588 176.000 -0.047 0.000 1.007 38 Q CA 0.443 56.227 55.803 -0.032 0.000 0.810 38 Q CB 1.977 30.702 28.738 -0.021 0.000 1.264 38 Q HN 1.096 nan 8.270 nan 0.000 0.452 39 G N 4.134 112.936 108.800 0.003 0.000 2.323 39 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 39 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 39 G C -0.574 174.312 174.900 -0.023 0.000 1.040 39 G CA 0.548 45.646 45.100 -0.002 0.000 0.942 39 G HN 0.520 nan 8.290 nan 0.000 0.506 40 L N 0.577 121.795 121.223 -0.008 0.000 2.324 40 L HA 0.381 4.721 4.340 0.000 0.000 0.274 40 L C 0.919 177.822 176.870 0.055 0.000 1.012 40 L CA -1.290 53.528 54.840 -0.036 0.000 0.859 40 L CB 1.472 43.408 42.059 -0.204 0.000 1.224 40 L HN -0.011 nan 8.230 nan 0.000 0.429 41 V N 4.332 124.264 119.914 0.030 0.000 2.953 41 V HA -0.023 4.097 4.120 0.000 0.000 0.304 41 V C 1.076 177.215 176.094 0.074 0.000 1.138 41 V CA 0.261 62.589 62.300 0.047 0.000 1.266 41 V CB 0.214 32.050 31.823 0.021 0.000 0.923 41 V HN 0.950 nan 8.190 nan 0.000 0.505 42 R N 0.653 121.202 120.500 0.081 0.000 2.620 42 R HA -0.119 4.221 4.340 0.000 0.000 0.465 42 R C 0.854 177.228 176.300 0.125 0.000 0.466 42 R CA 0.958 57.111 56.100 0.089 0.000 1.382 42 R CB -2.273 28.082 30.300 0.092 0.000 2.028 42 R HN 1.014 nan 8.270 nan 0.000 0.325 43 A N 1.036 123.957 122.820 0.168 0.000 2.346 43 A HA 0.409 4.729 4.320 0.000 0.000 0.242 43 A C 1.270 178.889 177.584 0.058 0.000 1.323 43 A CA 1.139 53.292 52.037 0.193 0.000 0.940 43 A CB 0.140 19.331 19.000 0.318 0.000 0.943 43 A HN 0.103 nan 8.150 nan 0.000 0.501 44 V N -2.571 117.366 119.914 0.038 0.000 3.537 44 V HA 0.459 4.579 4.120 0.000 0.000 0.315 44 V C 0.975 177.071 176.094 0.004 0.000 1.541 44 V CA 0.871 63.174 62.300 0.005 0.000 1.160 44 V CB 0.246 32.074 31.823 0.008 0.000 0.998 44 V HN 0.524 nan 8.190 nan 0.000 0.473 45 A N -0.144 122.682 122.820 0.011 0.000 1.988 45 A HA 0.588 4.908 4.320 0.000 0.000 0.198 45 A C 2.053 179.630 177.584 -0.012 0.000 1.507 45 A CA 1.087 53.126 52.037 0.004 0.000 0.901 45 A CB -0.337 18.668 19.000 0.008 0.000 1.007 45 A HN 0.923 nan 8.150 nan 0.000 0.502 46 A N 0.202 123.016 122.820 -0.009 0.000 2.042 46 A HA -0.090 4.230 4.320 0.000 0.000 0.222 46 A C 1.411 178.967 177.584 -0.047 0.000 1.167 46 A CA 1.488 53.508 52.037 -0.028 0.000 0.649 46 A CB -0.740 18.262 19.000 0.004 0.000 0.809 46 A HN 0.436 nan 8.150 nan 0.000 0.457 47 L N 0.741 121.935 121.223 -0.047 0.000 2.955 47 L HA -0.098 4.242 4.340 0.000 0.000 0.260 47 L C 1.832 178.683 176.870 -0.031 0.000 1.146 47 L CA 0.704 55.511 54.840 -0.056 0.000 0.905 47 L CB -0.901 41.123 42.059 -0.057 0.000 1.136 47 L HN 0.306 nan 8.230 nan 0.000 0.438 48 E N 0.766 120.959 120.200 -0.012 0.000 2.038 48 E HA -0.177 4.173 4.350 0.000 0.000 0.195 48 E C -0.206 176.399 176.600 0.009 0.000 1.000 48 E CA 1.753 58.179 56.400 0.043 0.000 0.803 48 E CB -1.260 28.506 29.700 0.111 0.000 0.750 48 E HN 0.427 nan 8.360 nan 0.000 0.448 49 P HA -0.054 nan 4.420 nan 0.000 0.222 49 P C 1.395 178.654 177.300 -0.068 0.000 1.153 49 P CA 0.767 63.824 63.100 -0.071 0.000 0.798 49 P CB 0.052 31.696 31.700 -0.093 0.000 0.796 50 L N -0.678 120.510 121.223 -0.059 0.000 2.376 50 L HA 0.011 4.351 4.340 0.000 0.000 0.219 50 L C 2.718 179.558 176.870 -0.049 0.000 1.133 50 L CA 1.518 56.324 54.840 -0.057 0.000 0.816 50 L CB -0.826 41.190 42.059 -0.072 0.000 0.933 50 L HN -0.104 nan 8.230 nan 0.000 0.449 51 R N -1.752 118.722 120.500 -0.043 0.000 2.140 51 R HA 0.254 4.594 4.340 0.000 0.000 0.200 51 R C 2.292 178.566 176.300 -0.045 0.000 1.069 51 R CA 0.731 56.809 56.100 -0.037 0.000 1.088 51 R CB -0.459 29.826 30.300 -0.024 0.000 1.012 51 R HN 0.196 nan 8.270 nan 0.000 0.500 52 A N 1.127 123.914 122.820 -0.054 0.000 1.927 52 A HA -0.177 4.143 4.320 0.000 0.000 0.220 52 A C 1.785 179.313 177.584 -0.093 0.000 1.185 52 A CA 2.574 54.560 52.037 -0.085 0.000 0.639 52 A CB -0.181 18.746 19.000 -0.122 0.000 0.820 52 A HN 0.263 nan 8.150 nan 0.000 0.451 53 V N -5.747 114.114 119.914 -0.089 0.000 3.623 53 V HA 0.265 4.385 4.120 0.000 0.000 0.283 53 V C -0.195 175.876 176.094 -0.039 0.000 1.643 53 V CA 0.036 62.294 62.300 -0.069 0.000 1.121 53 V CB -0.386 31.376 31.823 -0.102 0.000 0.933 53 V HN 0.508 nan 8.190 nan 0.000 0.420 54 D N 1.222 121.596 120.400 -0.043 0.000 7.225 54 D HA -0.070 4.570 4.640 0.000 0.000 0.244 54 D C -0.245 176.044 176.300 -0.020 0.000 2.037 54 D CA 0.896 54.878 54.000 -0.029 0.000 1.877 54 D CB -0.553 40.236 40.800 -0.018 0.000 0.736 54 D HN 1.007 nan 8.370 nan 0.000 0.444 55 A N 4.062 126.866 122.820 -0.026 0.000 2.992 55 A HA 0.405 4.725 4.320 0.000 0.000 0.263 55 A C 0.455 178.030 177.584 -0.015 0.000 0.928 55 A CA -0.332 51.701 52.037 -0.007 0.000 1.061 55 A CB 0.321 19.305 19.000 -0.026 0.000 1.173 55 A HN 0.331 nan 8.150 nan 0.000 0.482 56 L N -1.089 120.120 121.223 -0.023 0.000 3.016 56 L HA 0.508 4.848 4.340 0.000 0.000 0.267 56 L C 1.063 177.918 176.870 -0.026 0.000 1.182 56 L CA 1.163 55.979 54.840 -0.040 0.000 0.997 56 L CB 0.876 42.901 42.059 -0.057 0.000 1.354 56 L HN 0.353 nan 8.230 nan 0.000 0.569 57 G N -1.195 107.601 108.800 -0.006 0.000 4.008 57 G HA2 0.218 4.178 3.960 0.000 0.000 0.278 57 G HA3 0.218 4.178 3.960 0.000 0.000 0.278 57 G C 0.848 175.756 174.900 0.013 0.000 1.021 57 G CA -0.229 44.870 45.100 -0.002 0.000 0.833 57 G HN 0.183 nan 8.290 nan 0.000 0.454 58 R N -0.673 119.852 120.500 0.041 0.000 2.188 58 R HA 0.489 4.829 4.340 0.000 0.000 0.118 58 R C -0.432 175.934 176.300 0.110 0.000 1.695 58 R CA -0.722 55.439 56.100 0.102 0.000 1.482 58 R CB -0.083 30.328 30.300 0.185 0.000 1.232 58 R HN 0.085 nan 8.270 nan 0.000 0.459 59 F N 2.336 122.253 119.950 -0.055 0.000 2.543 59 F HA 0.010 4.537 4.527 0.000 0.000 0.375 59 F C 0.515 176.275 175.800 -0.066 0.000 1.075 59 F CA 0.035 58.011 58.000 -0.040 0.000 1.225 59 F CB 0.195 39.190 39.000 -0.009 0.000 1.099 59 F HN 0.128 nan 8.300 nan 0.000 0.561 60 D N 3.546 123.940 120.400 -0.009 0.000 2.396 60 D HA 0.424 5.064 4.640 0.000 0.000 0.225 60 D C -0.895 175.345 176.300 -0.099 0.000 1.121 60 D CA -0.177 53.757 54.000 -0.109 0.000 0.853 60 D CB 0.776 41.487 40.800 -0.149 0.000 1.043 60 D HN 0.548 nan 8.370 nan 0.000 0.500 61 A N 4.772 127.528 122.820 -0.107 0.000 2.267 61 A HA 0.370 4.690 4.320 0.000 0.000 0.315 61 A C -1.004 176.519 177.584 -0.101 0.000 1.297 61 A CA -0.637 51.392 52.037 -0.013 0.000 0.865 61 A CB 0.130 19.173 19.000 0.072 0.000 1.165 61 A HN 0.553 nan 8.150 nan 0.000 0.513 62 Y N 2.738 123.132 120.300 0.157 0.000 2.436 62 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 62 Y C 0.314 176.298 175.900 0.141 0.000 1.008 62 Y CA 0.440 58.639 58.100 0.165 0.000 1.241 62 Y CB 0.585 39.165 38.460 0.200 0.000 1.153 62 Y HN 0.493 nan 8.280 nan 0.000 0.521 63 I N 2.509 123.192 120.570 0.189 0.000 2.740 63 I HA 0.549 4.719 4.170 0.000 0.000 0.303 63 I C -0.484 175.663 176.117 0.050 0.000 1.044 63 I CA -0.636 60.669 61.300 0.007 0.000 1.064 63 I CB 2.561 40.553 38.000 -0.013 0.000 1.249 63 I HN 0.428 nan 8.210 nan 0.000 0.433 64 T N 3.679 118.210 114.554 -0.039 0.000 2.993 64 T HA 0.530 4.880 4.350 0.000 0.000 0.312 64 T C -0.751 173.942 174.700 -0.012 0.000 1.115 64 T CA -0.565 61.548 62.100 0.022 0.000 1.027 64 T CB 2.122 71.032 68.868 0.071 0.000 1.116 64 T HN 0.464 nan 8.240 nan 0.000 0.464 65 V N 0.522 120.454 119.914 0.030 0.000 3.113 65 V HA 0.966 5.086 4.120 0.000 0.000 0.316 65 V C -0.661 175.448 176.094 0.025 0.000 1.125 65 V CA -1.221 61.100 62.300 0.035 0.000 1.026 65 V CB 2.186 34.063 31.823 0.090 0.000 1.080 65 V HN 0.986 nan 8.190 nan 0.000 0.444 66 R N 0.066 120.580 120.500 0.024 0.000 3.262 66 R HA 0.554 4.894 4.340 0.000 0.000 0.270 66 R C -0.425 175.884 176.300 0.015 0.000 1.147 66 R CA 0.515 56.623 56.100 0.013 0.000 1.189 66 R CB 1.159 31.464 30.300 0.009 0.000 1.271 66 R HN 1.444 nan 8.270 nan 0.000 0.447 67 G N 0.986 109.794 108.800 0.013 0.000 3.159 67 G HA2 0.515 4.475 3.960 0.000 0.000 0.150 67 G HA3 0.515 4.475 3.960 0.000 0.000 0.150 67 G C -0.051 174.852 174.900 0.005 0.000 1.193 67 G CA 0.365 45.471 45.100 0.010 0.000 1.177 67 G HN 0.699 nan 8.290 nan 0.000 0.635 68 G N -0.879 107.923 108.800 0.004 0.000 3.361 68 G HA2 0.463 4.423 3.960 0.000 0.000 0.200 68 G HA3 0.463 4.423 3.960 0.000 0.000 0.200 68 G C 0.634 175.532 174.900 -0.004 0.000 1.355 68 G CA 1.029 46.129 45.100 -0.001 0.000 0.798 68 G HN 1.339 nan 8.290 nan 0.000 0.803 69 G N 1.305 110.104 108.800 -0.003 0.000 2.327 69 G HA2 0.461 4.421 3.960 0.000 0.000 0.302 69 G HA3 0.461 4.421 3.960 0.000 0.000 0.302 69 G C 0.720 175.618 174.900 -0.004 0.000 1.113 69 G CA -0.266 44.831 45.100 -0.006 0.000 0.921 69 G HN 0.081 nan 8.290 nan 0.000 0.425 70 K N 1.886 122.279 120.400 -0.012 0.000 2.032 70 K HA -0.133 4.187 4.320 0.000 0.000 0.209 70 K C 2.613 179.215 176.600 0.004 0.000 1.048 70 K CA 1.392 57.671 56.287 -0.013 0.000 0.927 70 K CB -0.653 31.821 32.500 -0.044 0.000 0.712 70 K HN 0.491 nan 8.250 nan 0.000 0.441 71 S N 0.261 115.960 115.700 -0.002 0.000 2.442 71 S HA -0.082 4.388 4.470 0.000 0.000 0.236 71 S C 1.939 176.539 174.600 -0.001 0.000 1.007 71 S CA 1.353 59.554 58.200 0.002 0.000 0.965 71 S CB -0.341 62.856 63.200 -0.004 0.000 0.773 71 S HN 0.491 nan 8.310 nan 0.000 0.504 72 G N 0.254 109.053 108.800 -0.002 0.000 2.408 72 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 72 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 72 G C 1.355 176.253 174.900 -0.004 0.000 1.156 72 G CA 0.416 45.511 45.100 -0.007 0.000 0.793 72 G HN 0.577 nan 8.290 nan 0.000 0.535 73 Q N -0.223 119.585 119.800 0.014 0.000 2.181 73 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 73 Q C 2.493 178.507 176.000 0.024 0.000 0.980 73 Q CA 0.937 56.758 55.803 0.030 0.000 0.862 73 Q CB -0.144 28.637 28.738 0.071 0.000 0.905 73 Q HN 0.402 nan 8.270 nan 0.000 0.429 74 I N 0.968 121.552 120.570 0.024 0.000 2.193 74 I HA -0.201 3.969 4.170 0.000 0.000 0.240 74 I C 1.470 177.562 176.117 -0.042 0.000 1.084 74 I CA 1.308 62.614 61.300 0.011 0.000 1.365 74 I CB -1.133 36.882 38.000 0.025 0.000 1.064 74 I HN 0.153 nan 8.210 nan 0.000 0.410 75 D N 1.317 121.684 120.400 -0.055 0.000 2.264 75 D HA -0.061 4.579 4.640 0.000 0.000 0.208 75 D C 2.224 178.457 176.300 -0.111 0.000 0.966 75 D CA 1.124 55.062 54.000 -0.103 0.000 0.864 75 D CB -0.080 40.669 40.800 -0.086 0.000 0.933 75 D HN 0.289 nan 8.370 nan 0.000 0.499 76 A N 0.671 123.448 122.820 -0.071 0.000 1.940 76 A HA -0.164 4.156 4.320 0.000 0.000 0.219 76 A C 2.240 179.771 177.584 -0.088 0.000 1.176 76 A CA 0.918 52.915 52.037 -0.067 0.000 0.631 76 A CB -0.678 18.300 19.000 -0.038 0.000 0.814 76 A HN 0.246 nan 8.150 nan 0.000 0.446 77 I N -0.666 119.852 120.570 -0.086 0.000 2.493 77 I HA -0.225 3.945 4.170 0.000 0.000 0.254 77 I C 2.264 178.291 176.117 -0.151 0.000 1.160 77 I CA 1.128 62.370 61.300 -0.097 0.000 1.445 77 I CB -0.249 37.710 38.000 -0.068 0.000 1.086 77 I HN 0.279 nan 8.210 nan 0.000 0.433 78 K N 0.440 120.709 120.400 -0.218 0.000 2.152 78 K HA -0.173 4.147 4.320 0.000 0.000 0.206 78 K C 2.082 178.497 176.600 -0.309 0.000 1.048 78 K CA 1.088 57.138 56.287 -0.395 0.000 0.933 78 K CB -0.099 32.050 32.500 -0.586 0.000 0.721 78 K HN 0.266 nan 8.250 nan 0.000 0.447 79 L N 0.526 121.632 121.223 -0.195 0.000 2.049 79 L HA -0.017 4.323 4.340 0.000 0.000 0.203 79 L C 2.216 179.023 176.870 -0.105 0.000 1.074 79 L CA 1.820 56.585 54.840 -0.124 0.000 0.749 79 L CB -1.506 40.496 42.059 -0.096 0.000 0.907 79 L HN 0.205 nan 8.230 nan 0.000 0.439 80 G N 1.010 109.742 108.800 -0.113 0.000 2.475 80 G HA2 -0.299 3.662 3.960 0.000 0.000 0.220 80 G HA3 -0.299 3.662 3.960 0.000 0.000 0.220 80 G C 1.583 176.414 174.900 -0.114 0.000 1.125 80 G CA 1.235 46.263 45.100 -0.119 0.000 0.755 80 G HN 0.633 nan 8.290 nan 0.000 0.565 81 I N -1.487 119.022 120.570 -0.102 0.000 2.439 81 I HA 0.219 4.389 4.170 0.000 0.000 0.251 81 I C 2.505 178.596 176.117 -0.045 0.000 1.139 81 I CA 1.065 62.312 61.300 -0.088 0.000 1.438 81 I CB -0.318 37.640 38.000 -0.070 0.000 1.085 81 I HN 0.090 nan 8.210 nan 0.000 0.427 82 A N 1.073 123.884 122.820 -0.015 0.000 2.263 82 A HA -0.026 4.294 4.320 0.000 0.000 0.205 82 A C 2.307 179.882 177.584 -0.015 0.000 1.226 82 A CA 0.970 53.025 52.037 0.030 0.000 0.810 82 A CB -0.802 18.233 19.000 0.058 0.000 0.784 82 A HN 0.662 nan 8.150 nan 0.000 0.486 83 R N -2.184 118.278 120.500 -0.063 0.000 2.428 83 R HA 0.289 4.629 4.340 0.000 0.000 0.193 83 R C 2.109 178.345 176.300 -0.106 0.000 0.852 83 R CA 0.875 56.918 56.100 -0.095 0.000 1.055 83 R CB -0.287 29.912 30.300 -0.169 0.000 1.343 83 R HN 0.274 nan 8.270 nan 0.000 0.655 84 A N 2.617 125.355 122.820 -0.136 0.000 1.940 84 A HA -0.143 4.177 4.320 0.000 0.000 0.219 84 A C 2.006 179.463 177.584 -0.212 0.000 1.176 84 A CA 1.642 53.551 52.037 -0.214 0.000 0.631 84 A CB -0.612 18.187 19.000 -0.335 0.000 0.814 84 A HN 0.425 nan 8.150 nan 0.000 0.446 85 L N -0.090 121.082 121.223 -0.085 0.000 2.291 85 L HA -0.006 4.334 4.340 0.000 0.000 0.214 85 L C 1.832 178.704 176.870 0.003 0.000 1.120 85 L CA 2.359 57.238 54.840 0.066 0.000 0.799 85 L CB -1.967 40.235 42.059 0.237 0.000 0.925 85 L HN 0.503 nan 8.230 nan 0.000 0.446 86 V N -2.576 117.315 119.914 -0.038 0.000 3.577 86 V HA 0.200 4.320 4.120 0.000 0.000 0.294 86 V C 1.214 177.265 176.094 -0.072 0.000 1.317 86 V CA 0.187 62.459 62.300 -0.048 0.000 1.169 86 V CB -0.808 31.002 31.823 -0.021 0.000 1.011 86 V HN 0.550 nan 8.190 nan 0.000 0.426 87 Q N 0.273 119.980 119.800 -0.156 0.000 2.129 87 Q HA 0.417 4.757 4.340 0.000 0.000 0.274 87 Q C -0.984 174.743 176.000 -0.456 0.000 0.854 87 Q CA -0.252 55.341 55.803 -0.351 0.000 1.123 87 Q CB 0.856 29.315 28.738 -0.465 0.000 1.226 87 Q HN 0.777 nan 8.270 nan 0.000 0.454 88 Y N 0.281 120.409 120.300 -0.286 0.000 2.349 88 Y HA 0.006 4.556 4.550 0.000 0.000 0.294 88 Y C -1.201 174.611 175.900 -0.148 0.000 1.063 88 Y CA -0.297 57.715 58.100 -0.147 0.000 1.685 88 Y CB -0.549 37.886 38.460 -0.042 0.000 1.184 88 Y HN 0.289 nan 8.280 nan 0.000 0.442 89 N N 4.151 122.623 118.700 -0.379 0.000 2.682 89 N HA -0.107 4.633 4.740 0.000 0.000 0.269 89 N C -2.357 172.961 175.510 -0.320 0.000 1.193 89 N CA 0.386 53.163 53.050 -0.454 0.000 0.660 89 N CB 0.412 38.438 38.487 -0.768 0.000 0.905 89 N HN 0.394 nan 8.380 nan 0.000 0.558 90 P HA -0.148 nan 4.420 nan 0.000 0.221 90 P C 0.615 177.875 177.300 -0.066 0.000 1.145 90 P CA 1.245 64.292 63.100 -0.088 0.000 0.795 90 P CB 0.125 31.787 31.700 -0.064 0.000 0.775 91 D N -1.317 119.009 120.400 -0.123 0.000 2.332 91 D HA -0.095 4.545 4.640 0.000 0.000 0.244 91 D C 0.884 177.185 176.300 0.003 0.000 1.136 91 D CA 0.029 53.983 54.000 -0.076 0.000 0.884 91 D CB -1.030 39.706 40.800 -0.107 0.000 0.906 91 D HN 0.268 nan 8.370 nan 0.000 0.520 92 Y N -0.544 119.725 120.300 -0.052 0.000 2.470 92 Y HA 0.080 4.630 4.550 -0.000 0.000 0.302 92 Y C 2.201 178.073 175.900 -0.046 0.000 1.194 92 Y CA -0.645 57.426 58.100 -0.048 0.000 1.271 92 Y CB 0.382 38.819 38.460 -0.039 0.000 1.092 92 Y HN -0.039 nan 8.280 nan 0.000 0.513 93 R N 0.786 121.350 120.500 0.106 0.000 2.064 93 R HA -0.009 4.331 4.340 0.000 0.000 0.221 93 R C 2.125 178.429 176.300 0.006 0.000 1.136 93 R CA 1.240 57.370 56.100 0.050 0.000 0.980 93 R CB -0.425 29.896 30.300 0.035 0.000 0.876 93 R HN 0.275 nan 8.270 nan 0.000 0.437 94 A N 1.791 124.615 122.820 0.006 0.000 2.125 94 A HA -0.093 4.227 4.320 0.000 0.000 0.219 94 A C 1.886 179.443 177.584 -0.045 0.000 1.156 94 A CA 1.118 53.145 52.037 -0.018 0.000 0.671 94 A CB -0.165 18.829 19.000 -0.010 0.000 0.794 94 A HN 0.199 nan 8.150 nan 0.000 0.459 95 K N -0.909 119.469 120.400 -0.036 0.000 2.099 95 K HA 0.129 4.449 4.320 0.000 0.000 0.203 95 K C -0.064 176.401 176.600 -0.225 0.000 1.047 95 K CA 0.495 56.728 56.287 -0.090 0.000 0.963 95 K CB -0.396 32.082 32.500 -0.036 0.000 0.759 95 K HN 0.365 nan 8.250 nan 0.000 0.451 96 L N 2.164 123.245 121.223 -0.238 0.000 2.422 96 L HA 0.190 4.530 4.340 0.000 0.000 0.256 96 L C 1.265 177.862 176.870 -0.455 0.000 1.202 96 L CA 0.473 55.009 54.840 -0.506 0.000 1.119 96 L CB 0.457 42.411 42.059 -0.174 0.000 1.383 96 L HN 0.062 nan 8.230 nan 0.000 0.411 97 K N 0.651 120.758 120.400 -0.488 0.000 2.485 97 K HA 0.209 4.529 4.320 0.000 0.000 0.200 97 K C -0.838 175.683 176.600 -0.132 0.000 1.352 97 K CA -0.032 56.145 56.287 -0.182 0.000 0.953 97 K CB 0.217 32.666 32.500 -0.084 0.000 1.387 97 K HN 0.182 nan 8.250 nan 0.000 0.512 98 P HA -0.211 nan 4.420 nan 0.000 0.218 98 P C 0.446 177.802 177.300 0.094 0.000 1.165 98 P CA 1.211 64.256 63.100 -0.091 0.000 0.922 98 P CB 0.127 31.733 31.700 -0.156 0.000 0.794 99 L N -1.992 119.429 121.223 0.331 0.000 2.888 99 L HA 0.348 4.688 4.340 0.000 0.000 0.237 99 L C 0.990 178.068 176.870 0.348 0.000 1.288 99 L CA 0.510 55.614 54.840 0.439 0.000 1.110 99 L CB -1.361 41.004 42.059 0.510 0.000 1.441 99 L HN 0.232 nan 8.230 nan 0.000 0.474 100 G N -0.199 108.800 108.800 0.332 0.000 2.368 100 G HA2 -0.310 3.650 3.960 0.000 0.000 0.290 100 G HA3 -0.310 3.650 3.960 0.000 0.000 0.290 100 G C 0.305 175.263 174.900 0.095 0.000 1.098 100 G CA -0.074 45.120 45.100 0.156 0.000 1.073 100 G HN 0.285 nan 8.290 nan 0.000 0.511 101 F N -0.866 119.072 119.950 -0.021 0.000 2.505 101 F HA 0.387 4.914 4.527 0.000 0.000 0.289 101 F C 1.867 177.652 175.800 -0.024 0.000 1.101 101 F CA 0.305 58.289 58.000 -0.026 0.000 1.446 101 F CB 0.273 39.255 39.000 -0.030 0.000 1.123 101 F HN 0.337 nan 8.300 nan 0.000 0.564 102 L N -0.094 121.231 121.223 0.169 0.000 3.209 102 L HA 0.403 4.743 4.340 0.000 0.000 0.279 102 L C -0.073 176.830 176.870 0.054 0.000 1.301 102 L CA 0.313 55.202 54.840 0.081 0.000 1.004 102 L CB -0.769 41.331 42.059 0.067 0.000 1.402 102 L HN -0.018 nan 8.230 nan 0.000 0.577 103 T N -1.637 112.947 114.554 0.049 0.000 2.544 103 T HA 0.604 4.954 4.350 0.000 0.000 0.231 103 T C -0.787 173.916 174.700 0.006 0.000 0.794 103 T CA -0.722 61.395 62.100 0.029 0.000 1.261 103 T CB 1.642 70.535 68.868 0.042 0.000 1.525 103 T HN 0.094 nan 8.240 nan 0.000 0.477 104 R N 0.184 120.686 120.500 0.002 0.000 2.712 104 R HA 0.395 4.735 4.340 0.000 0.000 0.272 104 R C -2.449 173.846 176.300 -0.009 0.000 1.032 104 R CA -0.491 55.602 56.100 -0.012 0.000 0.874 104 R CB 1.824 32.119 30.300 -0.009 0.000 1.256 104 R HN 0.622 nan 8.270 nan 0.000 0.468 105 D N 1.215 121.605 120.400 -0.017 0.000 2.440 105 D HA 0.464 5.104 4.640 0.000 0.000 0.239 105 D C -1.583 174.711 176.300 -0.010 0.000 1.084 105 D CA -0.080 53.913 54.000 -0.012 0.000 0.843 105 D CB 1.741 42.530 40.800 -0.019 0.000 1.097 105 D HN 0.607 nan 8.370 nan 0.000 0.531 106 A N 4.750 127.567 122.820 -0.006 0.000 2.399 106 A HA 0.389 4.709 4.320 0.000 0.000 0.327 106 A C 0.338 177.919 177.584 -0.004 0.000 1.367 106 A CA -0.833 51.201 52.037 -0.005 0.000 0.842 106 A CB 0.084 19.082 19.000 -0.004 0.000 1.142 106 A HN 0.574 nan 8.150 nan 0.000 0.495 107 R N 2.154 122.651 120.500 -0.005 0.000 2.997 107 R HA 0.405 4.745 4.340 0.000 0.000 0.358 107 R C -0.214 176.083 176.300 -0.005 0.000 1.191 107 R CA -0.353 55.744 56.100 -0.005 0.000 1.113 107 R CB -0.659 29.638 30.300 -0.005 0.000 1.433 107 R HN 0.415 nan 8.270 nan 0.000 0.584 108 V N -1.006 118.905 119.914 -0.005 0.000 2.992 108 V HA -0.076 4.044 4.120 0.000 0.000 0.294 108 V C 0.811 176.903 176.094 -0.004 0.000 1.254 108 V CA -0.168 62.130 62.300 -0.004 0.000 1.359 108 V CB 0.495 32.316 31.823 -0.005 0.000 0.914 108 V HN 0.229 nan 8.190 nan 0.000 0.519 109 V N 3.431 123.343 119.914 -0.003 0.000 2.908 109 V HA 0.205 4.325 4.120 0.000 0.000 0.369 109 V C 0.940 177.033 176.094 -0.002 0.000 1.259 109 V CA -0.192 62.107 62.300 -0.002 0.000 1.406 109 V CB -1.727 30.095 31.823 -0.001 0.000 1.475 109 V HN 1.059 nan 8.190 nan 0.000 0.587 110 E N 1.755 121.953 120.200 -0.004 0.000 3.442 110 E HA -0.235 4.115 4.350 0.000 0.000 0.440 110 E C 0.735 177.333 176.600 -0.005 0.000 1.514 110 E CA 1.214 57.610 56.400 -0.006 0.000 2.465 110 E CB 0.133 29.827 29.700 -0.010 0.000 0.937 110 E HN 0.770 nan 8.360 nan 0.000 0.375 111 R N 0.819 121.314 120.500 -0.008 0.000 2.346 111 R HA 0.233 4.573 4.340 0.000 0.000 0.311 111 R C -0.361 175.935 176.300 -0.007 0.000 0.983 111 R CA -0.757 55.339 56.100 -0.006 0.000 0.880 111 R CB 0.940 31.236 30.300 -0.007 0.000 1.100 111 R HN 0.234 nan 8.270 nan 0.000 0.453 112 K N 3.994 124.395 120.400 0.002 0.000 2.166 112 K HA -0.073 4.247 4.320 0.000 0.000 0.258 112 K C -0.808 175.795 176.600 0.005 0.000 1.207 112 K CA 0.275 56.566 56.287 0.008 0.000 1.227 112 K CB 0.125 32.633 32.500 0.013 0.000 0.872 112 K HN 0.477 nan 8.250 nan 0.000 0.426 113 K N 2.922 123.311 120.400 -0.019 0.000 2.440 113 K HA -0.108 4.212 4.320 0.000 0.000 0.270 113 K C 0.839 177.435 176.600 -0.007 0.000 0.980 113 K CA 0.157 56.400 56.287 -0.073 0.000 0.953 113 K CB 0.000 32.433 32.500 -0.112 0.000 0.925 113 K HN 0.479 nan 8.250 nan 0.000 0.497 114 Y N -0.507 119.791 120.300 -0.004 0.000 2.286 114 Y HA 0.165 4.715 4.550 0.000 0.000 0.293 114 Y C 1.715 177.608 175.900 -0.012 0.000 1.124 114 Y CA 0.961 59.051 58.100 -0.017 0.000 1.178 114 Y CB -1.122 37.329 38.460 -0.015 0.000 1.010 114 Y HN 0.517 nan 8.280 nan 0.000 0.536 115 G N 1.405 110.400 108.800 0.326 0.000 2.556 115 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 115 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 115 G C 0.444 175.461 174.900 0.196 0.000 1.258 115 G CA 0.214 45.486 45.100 0.286 0.000 0.811 115 G HN 0.336 nan 8.290 nan 0.000 0.557 116 K N 1.273 121.755 120.400 0.137 0.000 2.222 116 K HA 0.272 4.592 4.320 0.000 0.000 0.243 116 K C 0.494 177.218 176.600 0.207 0.000 1.160 116 K CA -0.291 56.094 56.287 0.162 0.000 1.090 116 K CB 0.368 32.908 32.500 0.067 0.000 1.694 116 K HN 0.359 nan 8.250 nan 0.000 0.361 117 H N 1.029 120.117 119.070 0.030 0.000 1.453 117 H HA -0.326 4.230 4.556 0.000 0.000 0.090 117 H C 0.278 175.614 175.328 0.014 0.000 1.285 117 H CA 1.995 58.057 56.048 0.024 0.000 1.901 117 H CB -0.227 29.544 29.762 0.014 0.000 2.257 117 H HN 0.411 nan 8.280 nan 0.000 0.961 118 K N 0.612 121.103 120.400 0.152 0.000 2.740 118 K HA 0.484 4.804 4.320 0.000 0.000 0.246 118 K C -0.096 176.527 176.600 0.038 0.000 1.021 118 K CA 0.382 56.710 56.287 0.068 0.000 1.021 118 K CB 0.763 33.297 32.500 0.057 0.000 1.233 118 K HN 0.646 nan 8.250 nan 0.000 0.497 119 A N 2.444 125.276 122.820 0.021 0.000 5.570 119 A HA -0.281 4.039 4.320 0.000 0.000 0.277 119 A C 0.447 178.032 177.584 0.001 0.000 2.110 119 A CA 1.014 53.054 52.037 0.004 0.000 0.715 119 A CB -1.012 17.988 19.000 0.000 0.000 1.145 119 A HN 0.789 nan 8.150 nan 0.000 0.356 120 R N 1.176 121.672 120.500 -0.007 0.000 2.377 120 R HA -0.007 4.333 4.340 0.000 0.000 0.207 120 R C 1.270 177.556 176.300 -0.024 0.000 1.075 120 R CA 1.382 57.473 56.100 -0.015 0.000 1.035 120 R CB -0.654 29.636 30.300 -0.016 0.000 0.857 120 R HN 0.648 nan 8.270 nan 0.000 0.475 121 R N -0.079 120.411 120.500 -0.017 0.000 2.408 121 R HA 0.558 4.898 4.340 0.000 0.000 0.308 121 R C -0.701 175.569 176.300 -0.050 0.000 1.210 121 R CA -0.186 55.889 56.100 -0.042 0.000 1.115 121 R CB 0.794 31.074 30.300 -0.033 0.000 1.127 121 R HN -0.061 nan 8.270 nan 0.000 0.523 122 A N 4.379 127.156 122.820 -0.072 0.000 2.293 122 A HA 0.586 4.906 4.320 0.000 0.000 0.302 122 A C -1.886 175.594 177.584 -0.174 0.000 1.119 122 A CA -1.735 50.263 52.037 -0.065 0.000 0.823 122 A CB 0.339 19.312 19.000 -0.045 0.000 1.097 122 A HN 0.716 nan 8.150 nan 0.000 0.491 123 P HA 0.224 nan 4.420 nan 0.000 0.274 123 P C -1.197 176.002 177.300 -0.168 0.000 1.260 123 P CA -0.162 62.812 63.100 -0.210 0.000 0.793 123 P CB 0.329 32.032 31.700 0.005 0.000 1.048 124 Q N -0.023 119.691 119.800 -0.143 0.000 2.381 124 Q HA 0.351 4.691 4.340 0.000 0.000 0.263 124 Q C -0.468 175.492 176.000 -0.068 0.000 1.030 124 Q CA -1.031 54.661 55.803 -0.185 0.000 0.772 124 Q CB 0.478 29.132 28.738 -0.141 0.000 1.232 124 Q HN 0.372 nan 8.270 nan 0.000 0.476 125 Y N 0.842 121.144 120.300 0.005 0.000 2.335 125 Y HA 0.378 4.928 4.550 -0.000 0.000 0.348 125 Y C 0.731 176.635 175.900 0.006 0.000 1.280 125 Y CA -0.864 57.243 58.100 0.011 0.000 1.504 125 Y CB -0.113 38.356 38.460 0.015 0.000 1.366 125 Y HN 0.723 nan 8.280 nan 0.000 0.621 126 S N 0.378 116.252 115.700 0.290 0.000 2.641 126 S HA 0.060 4.530 4.470 0.000 0.000 0.251 126 S C 0.781 175.494 174.600 0.188 0.000 1.332 126 S CA -0.120 58.181 58.200 0.167 0.000 0.968 126 S CB 0.336 63.585 63.200 0.083 0.000 0.987 126 S HN 0.642 nan 8.310 nan 0.000 0.587 127 K N 0.262 120.722 120.400 0.099 0.000 2.365 127 K HA 0.182 4.502 4.320 0.000 0.000 0.199 127 K C 0.533 177.159 176.600 0.043 0.000 1.045 127 K CA 0.352 56.686 56.287 0.078 0.000 0.962 127 K CB -0.339 32.188 32.500 0.046 0.000 0.759 127 K HN 0.433 nan 8.250 nan 0.000 0.469 128 R N 0.000 120.506 120.500 0.010 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 128 R CB 0.000 30.225 30.300 -0.124 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535