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 1n34_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 0.000 176.352 176.600 -0.413 0.000 1.382 2 E CA 0.000 56.246 56.400 -0.257 0.000 0.976 2 E CB 0.000 29.593 29.700 -0.178 0.000 0.812 3 Q N 0.009 119.525 119.800 -0.475 0.000 2.348 3 Q HA 0.454 4.794 4.340 -0.000 0.000 0.271 3 Q C -1.247 174.427 176.000 -0.544 0.000 1.067 3 Q CA -0.439 55.120 55.803 -0.407 0.000 0.839 3 Q CB 1.562 30.201 28.738 -0.165 0.000 1.354 3 Q HN 0.289 nan 8.270 nan 0.000 0.447 4 Y N 0.985 121.394 120.300 0.182 0.000 3.321 4 Y HA 0.495 5.045 4.550 -0.000 0.000 0.273 4 Y C 0.180 176.271 175.900 0.318 0.000 2.038 4 Y CA -0.481 57.762 58.100 0.238 0.000 0.871 4 Y CB 0.864 39.490 38.460 0.276 0.000 1.458 4 Y HN 0.740 nan 8.280 nan 0.000 0.600 5 Y N -1.616 118.909 120.300 0.374 0.000 2.035 5 Y HA 0.402 4.952 4.550 -0.000 0.000 0.227 5 Y C -0.775 175.205 175.900 0.133 0.000 1.708 5 Y CA -0.374 57.870 58.100 0.240 0.000 1.022 5 Y CB 1.025 39.608 38.460 0.205 0.000 4.222 5 Y HN 0.737 nan 8.280 nan 0.000 0.218 6 G N 2.596 111.352 108.800 -0.073 0.000 2.780 6 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.364 6 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.364 6 G C -0.178 174.475 174.900 -0.412 0.000 1.045 6 G CA 0.139 45.090 45.100 -0.249 0.000 1.202 6 G HN 0.596 nan 8.290 nan 0.000 0.534 7 T N 0.928 115.026 114.554 -0.760 0.000 2.411 7 T HA 0.326 4.676 4.350 -0.000 0.000 0.240 7 T C 1.882 176.460 174.700 -0.203 0.000 1.311 7 T CA 2.063 63.879 62.100 -0.473 0.000 1.306 7 T CB -0.650 67.987 68.868 -0.386 0.000 0.872 7 T HN 2.531 nan 8.240 nan 0.000 0.390 8 G N 1.698 110.405 108.800 -0.156 0.000 3.292 8 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.636 8 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.636 8 G C -0.709 174.149 174.900 -0.070 0.000 1.069 8 G CA -0.721 44.320 45.100 -0.097 0.000 0.890 8 G HN 0.594 nan 8.290 nan 0.000 0.427 9 R N 0.941 121.409 120.500 -0.055 0.000 2.837 9 R HA 0.921 5.261 4.340 -0.000 0.000 0.271 9 R C -0.180 176.101 176.300 -0.032 0.000 0.993 9 R CA -1.149 54.929 56.100 -0.036 0.000 0.931 9 R CB 2.125 32.408 30.300 -0.029 0.000 1.206 9 R HN 0.478 nan 8.270 nan 0.000 0.474 10 R N 1.026 121.513 120.500 -0.022 0.000 2.664 10 R HA 0.250 4.590 4.340 -0.000 0.000 0.266 10 R C -0.279 176.013 176.300 -0.013 0.000 1.046 10 R CA -0.693 55.393 56.100 -0.024 0.000 0.885 10 R CB 1.168 31.448 30.300 -0.032 0.000 1.254 10 R HN 0.615 nan 8.270 nan 0.000 0.465 11 K N 0.644 121.035 120.400 -0.016 0.000 9.641 11 K HA -0.246 4.074 4.320 -0.000 0.000 0.509 11 K C -0.298 176.300 176.600 -0.004 0.000 0.371 11 K CA 2.398 58.679 56.287 -0.010 0.000 1.955 11 K CB -0.633 31.865 32.500 -0.004 0.000 0.718 11 K HN 0.736 nan 8.250 nan 0.000 1.078 12 E N -0.827 119.374 120.200 0.003 0.000 2.763 12 E HA 0.145 4.495 4.350 -0.000 0.000 0.163 12 E C -1.606 175.004 176.600 0.017 0.000 0.999 12 E CA 0.746 57.150 56.400 0.007 0.000 1.353 12 E CB -0.209 29.495 29.700 0.007 0.000 0.939 12 E HN 0.400 nan 8.360 nan 0.000 0.374 13 A N 0.773 123.603 122.820 0.018 0.000 2.356 13 A HA 0.681 5.001 4.320 -0.000 0.000 0.310 13 A C -0.250 177.345 177.584 0.019 0.000 1.075 13 A CA -0.467 51.589 52.037 0.031 0.000 0.746 13 A CB 1.503 20.532 19.000 0.048 0.000 1.221 13 A HN 0.005 nan 8.150 nan 0.000 0.443 14 V N 1.026 120.954 119.914 0.023 0.000 2.607 14 V HA 0.698 4.818 4.120 -0.000 0.000 0.289 14 V C 0.557 176.653 176.094 0.003 0.000 1.053 14 V CA 0.274 62.580 62.300 0.010 0.000 0.996 14 V CB 1.316 33.150 31.823 0.018 0.000 0.995 14 V HN 1.383 nan 8.190 nan 0.000 0.476 15 A N 4.378 127.183 122.820 -0.024 0.000 2.497 15 A HA 0.754 5.074 4.320 -0.000 0.000 0.280 15 A C -0.651 176.873 177.584 -0.101 0.000 1.065 15 A CA -0.864 51.139 52.037 -0.058 0.000 0.781 15 A CB 0.954 19.920 19.000 -0.057 0.000 1.289 15 A HN 0.729 nan 8.150 nan 0.000 0.415 16 R N 0.513 120.904 120.500 -0.182 0.000 2.340 16 R HA 0.501 4.841 4.340 -0.000 0.000 0.300 16 R C -0.443 175.552 176.300 -0.508 0.000 1.069 16 R CA -0.168 55.725 56.100 -0.345 0.000 0.984 16 R CB 1.031 30.974 30.300 -0.595 0.000 1.003 16 R HN 0.363 nan 8.270 nan 0.000 0.459 17 V N 5.201 124.919 119.914 -0.326 0.000 2.266 17 V HA 0.308 4.428 4.120 -0.000 0.000 0.266 17 V C -0.769 175.282 176.094 -0.072 0.000 1.036 17 V CA -0.627 61.546 62.300 -0.211 0.000 0.828 17 V CB -0.216 31.576 31.823 -0.050 0.000 1.081 17 V HN 0.600 nan 8.190 nan 0.000 0.449 18 F N 4.418 124.434 119.950 0.110 0.000 2.404 18 F HA 0.539 5.066 4.527 -0.000 0.000 0.359 18 F C -0.012 175.889 175.800 0.169 0.000 1.134 18 F CA -0.469 57.600 58.000 0.116 0.000 1.160 18 F CB 0.666 39.729 39.000 0.105 0.000 1.186 18 F HN 0.227 nan 8.300 nan 0.000 0.526 19 L N 4.513 125.972 121.223 0.392 0.000 2.346 19 L HA 0.687 5.027 4.340 -0.000 0.000 0.274 19 L C -0.205 176.925 176.870 0.434 0.000 1.007 19 L CA -0.629 54.433 54.840 0.370 0.000 0.818 19 L CB 2.016 44.284 42.059 0.349 0.000 1.284 19 L HN 0.571 nan 8.230 nan 0.000 0.424 20 R N 1.589 122.274 120.500 0.308 0.000 2.795 20 R HA 0.569 4.909 4.340 -0.000 0.000 0.268 20 R C -2.677 173.548 176.300 -0.125 0.000 1.041 20 R CA -1.771 54.409 56.100 0.134 0.000 0.927 20 R CB 1.500 31.817 30.300 0.030 0.000 1.235 20 R HN 0.294 nan 8.270 nan 0.000 0.463 21 P HA 0.280 nan 4.420 nan 0.000 0.273 21 P C -0.255 176.904 177.300 -0.235 0.000 1.250 21 P CA 0.204 62.974 63.100 -0.550 0.000 0.793 21 P CB 0.750 32.172 31.700 -0.464 0.000 1.011 22 G N -0.214 108.476 108.800 -0.183 0.000 2.233 22 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.162 22 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.162 22 G C -0.278 174.611 174.900 -0.020 0.000 1.327 22 G CA -0.119 44.938 45.100 -0.072 0.000 1.187 22 G HN 0.552 nan 8.290 nan 0.000 0.479 23 N N -0.083 118.623 118.700 0.009 0.000 1.968 23 N HA 0.450 5.190 4.740 -0.000 0.000 0.151 23 N C 1.195 176.734 175.510 0.048 0.000 1.344 23 N CA 0.919 53.986 53.050 0.029 0.000 1.057 23 N CB 0.540 39.040 38.487 0.023 0.000 1.232 23 N HN 1.287 nan 8.380 nan 0.000 0.355 24 G N 0.931 109.759 108.800 0.047 0.000 4.683 24 G HA2 0.191 4.151 3.960 -0.000 0.000 0.273 24 G HA3 0.191 4.151 3.960 -0.000 0.000 0.273 24 G C -0.884 174.054 174.900 0.063 0.000 1.065 24 G CA -0.326 44.807 45.100 0.055 0.000 0.837 24 G HN 0.422 nan 8.290 nan 0.000 0.526 25 K N 0.689 121.126 120.400 0.063 0.000 2.150 25 K HA 0.552 4.872 4.320 -0.000 0.000 0.261 25 K C -0.527 176.130 176.600 0.096 0.000 1.127 25 K CA -0.444 55.888 56.287 0.074 0.000 0.989 25 K CB 1.487 34.020 32.500 0.056 0.000 1.475 25 K HN -0.026 nan 8.250 nan 0.000 0.391 26 V N 1.653 121.635 119.914 0.113 0.000 2.732 26 V HA 0.450 4.570 4.120 -0.000 0.000 0.310 26 V C 0.165 176.378 176.094 0.198 0.000 1.053 26 V CA -0.620 61.758 62.300 0.131 0.000 0.957 26 V CB 1.785 33.645 31.823 0.061 0.000 1.018 26 V HN 0.854 nan 8.190 nan 0.000 0.452 27 T N 1.374 116.068 114.554 0.233 0.000 2.778 27 T HA 0.785 5.135 4.350 -0.000 0.000 0.293 27 T C -0.786 174.098 174.700 0.306 0.000 1.144 27 T CA 0.216 62.496 62.100 0.300 0.000 1.010 27 T CB 1.837 70.895 68.868 0.318 0.000 1.325 27 T HN 0.922 nan 8.240 nan 0.000 0.515 28 V N 0.467 120.581 119.914 0.333 0.000 3.329 28 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 28 V C 0.049 176.260 176.094 0.196 0.000 1.375 28 V CA -1.029 61.446 62.300 0.292 0.000 1.015 28 V CB 0.726 32.881 31.823 0.553 0.000 1.155 28 V HN 0.832 nan 8.190 nan 0.000 0.479 29 N N 0.908 119.696 118.700 0.147 0.000 2.429 29 N HA 0.423 5.163 4.740 -0.000 0.000 0.298 29 N C 0.497 175.965 175.510 -0.069 0.000 1.256 29 N CA 1.943 55.001 53.050 0.014 0.000 1.090 29 N CB -0.630 37.833 38.487 -0.040 0.000 1.477 29 N HN 1.548 nan 8.380 nan 0.000 0.491 30 G N 1.962 110.800 108.800 0.064 0.000 2.947 30 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 30 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 30 G C -0.514 174.433 174.900 0.078 0.000 1.481 30 G CA -0.149 44.971 45.100 0.034 0.000 1.006 30 G HN 0.613 nan 8.290 nan 0.000 0.561 31 Q N 2.290 122.107 119.800 0.029 0.000 2.498 31 Q HA 0.291 4.631 4.340 -0.000 0.000 0.299 31 Q C 1.031 177.140 176.000 0.181 0.000 1.178 31 Q CA 0.795 56.653 55.803 0.092 0.000 0.997 31 Q CB 0.276 29.066 28.738 0.087 0.000 1.306 31 Q HN 0.802 nan 8.270 nan 0.000 0.468 32 D N 0.207 120.721 120.400 0.190 0.000 2.274 32 D HA -0.115 4.525 4.640 -0.000 0.000 0.256 32 D C 0.541 177.054 176.300 0.355 0.000 1.274 32 D CA -0.146 54.004 54.000 0.250 0.000 0.998 32 D CB 0.207 41.128 40.800 0.202 0.000 1.139 32 D HN 0.450 nan 8.370 nan 0.000 0.540 33 F N 0.617 120.683 119.950 0.193 0.000 2.037 33 F HA -0.028 4.499 4.527 -0.000 0.000 0.291 33 F C 1.968 177.928 175.800 0.266 0.000 1.137 33 F CA 1.360 59.489 58.000 0.215 0.000 1.178 33 F CB -0.957 38.093 39.000 0.083 0.000 0.995 33 F HN 0.330 nan 8.300 nan 0.000 0.472 34 N N -0.041 118.730 118.700 0.119 0.000 2.696 34 N HA -0.160 4.580 4.740 -0.000 0.000 0.196 34 N C 1.344 176.874 175.510 0.033 0.000 1.220 34 N CA 0.335 53.381 53.050 -0.007 0.000 0.940 34 N CB -0.029 38.507 38.487 0.081 0.000 0.999 34 N HN 0.411 nan 8.380 nan 0.000 0.447 35 E N -0.140 120.121 120.200 0.103 0.000 2.256 35 E HA -0.011 4.339 4.350 -0.000 0.000 0.198 35 E C 0.558 177.227 176.600 0.115 0.000 0.908 35 E CA 0.344 56.806 56.400 0.103 0.000 0.915 35 E CB 0.065 29.840 29.700 0.125 0.000 0.890 35 E HN 0.330 nan 8.360 nan 0.000 0.484 36 Y N -0.162 120.139 120.300 0.002 0.000 2.462 36 Y HA 0.173 4.723 4.550 -0.000 0.000 0.293 36 Y C -0.660 174.814 175.900 -0.710 0.000 1.195 36 Y CA -0.027 57.932 58.100 -0.236 0.000 1.276 36 Y CB -0.176 38.191 38.460 -0.155 0.000 1.082 36 Y HN -0.191 nan 8.280 nan 0.000 0.514 37 F N 0.501 120.296 119.950 -0.258 0.000 3.050 37 F HA 0.244 4.771 4.527 -0.000 0.000 0.382 37 F C -0.127 175.512 175.800 -0.268 0.000 1.246 37 F CA -1.453 56.327 58.000 -0.367 0.000 1.217 37 F CB 0.447 39.112 39.000 -0.559 0.000 1.795 37 F HN -0.306 nan 8.300 nan 0.000 0.622 38 Q N 1.809 121.542 119.800 -0.112 0.000 2.084 38 Q HA -0.034 4.306 4.340 -0.000 0.000 0.139 38 Q C 1.390 177.365 176.000 -0.042 0.000 0.984 38 Q CA 0.761 56.524 55.803 -0.068 0.000 0.988 38 Q CB -0.937 27.756 28.738 -0.075 0.000 1.529 38 Q HN 0.916 nan 8.270 nan 0.000 0.395 39 G N 1.542 110.318 108.800 -0.040 0.000 2.451 39 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.296 39 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.296 39 G C 0.116 175.006 174.900 -0.016 0.000 0.922 39 G CA 0.069 45.154 45.100 -0.025 0.000 1.074 39 G HN 0.524 nan 8.290 nan 0.000 0.509 40 L N -0.412 120.799 121.223 -0.019 0.000 2.410 40 L HA 0.108 4.448 4.340 -0.000 0.000 0.273 40 L C 2.185 179.059 176.870 0.007 0.000 1.152 40 L CA -0.887 53.950 54.840 -0.005 0.000 0.855 40 L CB 0.997 43.059 42.059 0.004 0.000 1.129 40 L HN 0.031 nan 8.230 nan 0.000 0.463 41 V N 2.578 122.498 119.914 0.010 0.000 2.495 41 V HA -0.322 3.798 4.120 -0.000 0.000 0.260 41 V C 2.451 178.562 176.094 0.028 0.000 1.097 41 V CA 1.689 63.999 62.300 0.018 0.000 1.105 41 V CB -1.001 30.830 31.823 0.014 0.000 0.678 41 V HN 0.800 nan 8.190 nan 0.000 0.469 42 R N 0.309 120.825 120.500 0.027 0.000 2.190 42 R HA -0.049 4.291 4.340 -0.000 0.000 0.209 42 R C 2.509 178.845 176.300 0.060 0.000 1.100 42 R CA 1.503 57.625 56.100 0.038 0.000 0.887 42 R CB -1.460 28.861 30.300 0.035 0.000 0.767 42 R HN 0.443 nan 8.270 nan 0.000 0.466 43 A N 0.958 123.812 122.820 0.056 0.000 1.836 43 A HA -0.321 3.999 4.320 -0.000 0.000 0.269 43 A C 2.460 180.179 177.584 0.225 0.000 2.597 43 A CA 3.394 55.505 52.037 0.124 0.000 0.810 43 A CB -1.596 17.333 19.000 -0.118 0.000 0.833 43 A HN 0.261 nan 8.150 nan 0.000 0.542 44 V N -1.052 118.952 119.914 0.149 0.000 2.357 44 V HA -0.353 3.767 4.120 -0.000 0.000 0.257 44 V C 2.870 179.024 176.094 0.101 0.000 1.082 44 V CA 2.843 65.221 62.300 0.130 0.000 1.078 44 V CB -1.318 30.552 31.823 0.077 0.000 0.663 44 V HN 0.863 nan 8.190 nan 0.000 0.455 45 A N -0.722 122.157 122.820 0.097 0.000 2.021 45 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 45 A C 2.388 180.040 177.584 0.114 0.000 1.163 45 A CA 1.289 53.390 52.037 0.105 0.000 0.676 45 A CB -0.550 18.526 19.000 0.127 0.000 0.818 45 A HN 0.591 nan 8.150 nan 0.000 0.453 46 A N 0.079 122.957 122.820 0.096 0.000 1.986 46 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 46 A C 1.815 179.369 177.584 -0.051 0.000 1.171 46 A CA 1.586 53.648 52.037 0.042 0.000 0.640 46 A CB -0.533 18.491 19.000 0.041 0.000 0.811 46 A HN 0.500 nan 8.150 nan 0.000 0.451 47 L N -1.088 120.089 121.223 -0.077 0.000 2.607 47 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 47 L C 1.982 178.777 176.870 -0.124 0.000 1.123 47 L CA 0.536 55.287 54.840 -0.149 0.000 0.890 47 L CB -0.093 41.862 42.059 -0.173 0.000 1.103 47 L HN 0.380 nan 8.230 nan 0.000 0.468 48 E N 1.883 122.024 120.200 -0.098 0.000 2.110 48 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 48 E C -0.564 175.790 176.600 -0.410 0.000 0.988 48 E CA 1.238 57.520 56.400 -0.197 0.000 0.804 48 E CB -0.912 28.711 29.700 -0.128 0.000 0.745 48 E HN 0.258 nan 8.360 nan 0.000 0.458 49 P HA -0.232 nan 4.420 nan 0.000 0.214 49 P C 1.520 178.585 177.300 -0.391 0.000 1.169 49 P CA 1.612 64.396 63.100 -0.526 0.000 0.908 49 P CB -0.224 31.357 31.700 -0.197 0.000 0.791 50 L N -0.670 120.390 121.223 -0.271 0.000 2.064 50 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 50 L C 2.358 179.069 176.870 -0.266 0.000 1.077 50 L CA 1.598 56.292 54.840 -0.242 0.000 0.766 50 L CB -1.057 40.902 42.059 -0.166 0.000 0.890 50 L HN -0.072 nan 8.230 nan 0.000 0.435 51 R N 0.393 120.745 120.500 -0.247 0.000 3.457 51 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 51 R C 1.631 177.764 176.300 -0.279 0.000 1.833 51 R CA 0.168 56.139 56.100 -0.215 0.000 1.554 51 R CB -0.393 29.805 30.300 -0.170 0.000 1.143 51 R HN 0.348 nan 8.270 nan 0.000 0.557 52 A N 0.537 123.131 122.820 -0.377 0.000 1.821 52 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 52 A C 1.442 178.834 177.584 -0.320 0.000 1.216 52 A CA 1.013 52.796 52.037 -0.425 0.000 0.615 52 A CB -0.002 18.622 19.000 -0.627 0.000 0.862 52 A HN 0.217 nan 8.150 nan 0.000 0.450 53 V N 1.046 120.747 119.914 -0.355 0.000 2.955 53 V HA 0.181 4.301 4.120 -0.000 0.000 0.379 53 V C -0.302 175.773 176.094 -0.032 0.000 1.288 53 V CA 0.015 62.242 62.300 -0.122 0.000 1.358 53 V CB -1.444 30.407 31.823 0.047 0.000 1.406 53 V HN 0.710 nan 8.190 nan 0.000 0.569 54 D N 0.860 121.210 120.400 -0.084 0.000 10.993 54 D HA -0.156 4.484 4.640 -0.000 0.000 0.355 54 D C 0.195 176.504 176.300 0.016 0.000 3.109 54 D CA 1.161 55.138 54.000 -0.038 0.000 2.648 54 D CB 0.254 41.046 40.800 -0.013 0.000 1.149 54 D HN 0.551 nan 8.370 nan 0.000 0.930 55 A N 2.497 125.325 122.820 0.014 0.000 2.757 55 A HA 0.303 4.623 4.320 -0.000 0.000 0.124 55 A C 1.508 179.123 177.584 0.051 0.000 1.463 55 A CA 0.975 53.047 52.037 0.059 0.000 2.270 55 A CB -0.911 18.133 19.000 0.073 0.000 2.291 55 A HN 1.450 nan 8.150 nan 0.000 0.989 56 L N -1.028 120.219 121.223 0.040 0.000 3.478 56 L HA -0.284 4.056 4.340 -0.000 0.000 0.054 56 L C 1.260 178.177 176.870 0.079 0.000 4.404 56 L CA 2.004 56.870 54.840 0.043 0.000 0.544 56 L CB -1.292 40.778 42.059 0.019 0.000 3.531 56 L HN 1.381 nan 8.230 nan 0.000 0.754 57 G N -0.447 108.391 108.800 0.064 0.000 3.180 57 G HA2 0.348 4.308 3.960 -0.000 0.000 0.252 57 G HA3 0.348 4.308 3.960 -0.000 0.000 0.252 57 G C 0.771 175.718 174.900 0.078 0.000 0.871 57 G CA 0.531 45.668 45.100 0.061 0.000 1.979 57 G HN 0.634 nan 8.290 nan 0.000 0.624 58 R N -1.118 119.458 120.500 0.127 0.000 3.071 58 R HA 0.179 4.519 4.340 -0.000 0.000 0.138 58 R C -0.519 175.855 176.300 0.122 0.000 0.826 58 R CA -0.099 56.099 56.100 0.162 0.000 1.659 58 R CB 0.585 31.068 30.300 0.306 0.000 1.678 58 R HN 0.301 nan 8.270 nan 0.000 0.514 59 F N 0.790 120.716 119.950 -0.040 0.000 2.631 59 F HA 0.534 5.061 4.527 -0.000 0.000 0.328 59 F C -0.115 175.683 175.800 -0.003 0.000 1.067 59 F CA -0.821 57.158 58.000 -0.035 0.000 0.969 59 F CB 1.625 40.583 39.000 -0.070 0.000 1.332 59 F HN -0.228 nan 8.300 nan 0.000 0.490 60 D N -0.683 119.837 120.400 0.200 0.000 2.752 60 D HA 0.816 5.456 4.640 -0.000 0.000 0.313 60 D C -1.253 175.146 176.300 0.165 0.000 1.225 60 D CA -0.327 53.755 54.000 0.137 0.000 0.976 60 D CB 2.180 43.031 40.800 0.085 0.000 1.443 60 D HN 0.687 nan 8.370 nan 0.000 0.515 61 A N -0.509 122.402 122.820 0.152 0.000 2.438 61 A HA 0.584 4.904 4.320 -0.000 0.000 0.301 61 A C -2.315 175.430 177.584 0.268 0.000 1.101 61 A CA -0.596 51.562 52.037 0.202 0.000 0.621 61 A CB 1.282 20.369 19.000 0.146 0.000 1.350 61 A HN 0.471 nan 8.150 nan 0.000 0.496 62 Y N 0.554 120.947 120.300 0.155 0.000 2.330 62 Y HA 0.636 5.186 4.550 -0.000 0.000 0.324 62 Y C -1.331 174.649 175.900 0.133 0.000 1.093 62 Y CA -1.243 56.961 58.100 0.173 0.000 1.103 62 Y CB 1.339 39.943 38.460 0.240 0.000 1.183 62 Y HN 0.872 nan 8.280 nan 0.000 0.433 63 I N 3.385 123.820 120.570 -0.225 0.000 2.439 63 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 63 I C -0.879 175.045 176.117 -0.322 0.000 1.023 63 I CA -0.711 60.380 61.300 -0.348 0.000 1.100 63 I CB 1.926 39.811 38.000 -0.192 0.000 1.238 63 I HN 0.529 nan 8.210 nan 0.000 0.445 64 T N 5.885 120.182 114.554 -0.429 0.000 3.316 64 T HA 0.129 4.479 4.350 -0.000 0.000 0.341 64 T C 0.080 174.729 174.700 -0.086 0.000 1.397 64 T CA -0.106 61.869 62.100 -0.208 0.000 1.085 64 T CB 0.380 69.138 68.868 -0.184 0.000 1.160 64 T HN 0.505 nan 8.240 nan 0.000 0.694 65 V N 5.446 125.360 119.914 0.001 0.000 2.299 65 V HA 0.426 4.546 4.120 -0.000 0.000 0.255 65 V C 0.273 176.440 176.094 0.122 0.000 1.100 65 V CA -0.559 61.771 62.300 0.050 0.000 0.938 65 V CB -0.250 31.616 31.823 0.071 0.000 1.139 65 V HN 0.582 nan 8.190 nan 0.000 0.490 66 R N 5.052 125.600 120.500 0.080 0.000 2.387 66 R HA 0.720 5.060 4.340 -0.000 0.000 0.314 66 R C -0.272 176.073 176.300 0.076 0.000 0.958 66 R CA 0.248 56.405 56.100 0.094 0.000 0.846 66 R CB 1.634 31.973 30.300 0.064 0.000 1.147 66 R HN 0.962 nan 8.270 nan 0.000 0.447 67 G N 1.845 110.696 108.800 0.086 0.000 2.414 67 G HA2 0.352 4.312 3.960 -0.000 0.000 0.213 67 G HA3 0.352 4.312 3.960 -0.000 0.000 0.213 67 G C 0.077 175.014 174.900 0.061 0.000 1.444 67 G CA -0.183 44.954 45.100 0.062 0.000 1.076 67 G HN 1.078 nan 8.290 nan 0.000 0.638 68 G N 0.559 109.389 108.800 0.051 0.000 3.692 68 G HA2 0.548 4.508 3.960 -0.000 0.000 0.265 68 G HA3 0.548 4.508 3.960 -0.000 0.000 0.265 68 G C 1.135 176.061 174.900 0.044 0.000 1.733 68 G CA 1.309 46.434 45.100 0.042 0.000 1.144 68 G HN 2.867 nan 8.290 nan 0.000 0.602 69 G N -1.256 107.576 108.800 0.053 0.000 2.632 69 G HA2 0.611 4.571 3.960 -0.000 0.000 0.292 69 G HA3 0.611 4.571 3.960 -0.000 0.000 0.292 69 G C 0.394 175.336 174.900 0.070 0.000 1.465 69 G CA 0.702 45.827 45.100 0.042 0.000 0.824 69 G HN 0.603 nan 8.290 nan 0.000 0.509 70 K N 0.608 121.040 120.400 0.053 0.000 2.071 70 K HA -0.232 4.088 4.320 -0.000 0.000 0.217 70 K C 2.692 179.385 176.600 0.156 0.000 1.054 70 K CA 2.025 58.397 56.287 0.142 0.000 0.937 70 K CB -0.979 31.524 32.500 0.006 0.000 0.719 70 K HN 0.559 nan 8.250 nan 0.000 0.454 71 S N 0.274 116.019 115.700 0.076 0.000 2.359 71 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 71 S C 2.183 176.814 174.600 0.052 0.000 1.039 71 S CA 2.109 60.341 58.200 0.053 0.000 1.042 71 S CB -0.756 62.459 63.200 0.025 0.000 0.915 71 S HN 0.486 nan 8.310 nan 0.000 0.439 72 G N 0.508 109.338 108.800 0.050 0.000 2.433 72 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 72 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 72 G C 1.435 176.368 174.900 0.056 0.000 1.186 72 G CA 0.926 46.050 45.100 0.040 0.000 0.779 72 G HN 0.651 nan 8.290 nan 0.000 0.543 73 Q N -0.019 119.845 119.800 0.108 0.000 1.906 73 Q HA -0.179 4.161 4.340 -0.000 0.000 0.221 73 Q C 2.593 178.622 176.000 0.049 0.000 1.021 73 Q CA 1.806 57.694 55.803 0.141 0.000 0.880 73 Q CB -0.449 28.496 28.738 0.344 0.000 0.966 73 Q HN 0.487 nan 8.270 nan 0.000 0.418 74 I N 1.103 121.682 120.570 0.015 0.000 2.231 74 I HA -0.388 3.782 4.170 -0.000 0.000 0.251 74 I C 1.785 177.893 176.117 -0.015 0.000 1.076 74 I CA 1.342 62.611 61.300 -0.051 0.000 1.347 74 I CB -0.481 37.515 38.000 -0.008 0.000 1.038 74 I HN 0.341 nan 8.210 nan 0.000 0.429 75 D N 0.534 120.933 120.400 -0.001 0.000 2.120 75 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 75 D C 2.294 178.579 176.300 -0.024 0.000 0.972 75 D CA 1.353 55.345 54.000 -0.013 0.000 0.837 75 D CB -0.061 40.730 40.800 -0.015 0.000 0.989 75 D HN 0.347 nan 8.370 nan 0.000 0.469 76 A N 1.558 124.368 122.820 -0.017 0.000 1.927 76 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 76 A C 2.338 179.893 177.584 -0.049 0.000 1.185 76 A CA 1.200 53.221 52.037 -0.026 0.000 0.639 76 A CB -0.914 18.080 19.000 -0.010 0.000 0.820 76 A HN 0.190 nan 8.150 nan 0.000 0.451 77 I N -0.672 119.860 120.570 -0.064 0.000 2.099 77 I HA -0.338 3.832 4.170 -0.000 0.000 0.239 77 I C 2.507 178.568 176.117 -0.094 0.000 1.066 77 I CA 2.036 63.268 61.300 -0.112 0.000 1.324 77 I CB -0.352 37.537 38.000 -0.185 0.000 1.037 77 I HN 0.425 nan 8.210 nan 0.000 0.401 78 K N 0.860 121.225 120.400 -0.059 0.000 2.184 78 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 78 K C 2.082 178.692 176.600 0.017 0.000 1.048 78 K CA 1.781 58.071 56.287 0.005 0.000 0.931 78 K CB -0.182 32.341 32.500 0.038 0.000 0.718 78 K HN 0.324 nan 8.250 nan 0.000 0.465 79 L N -0.696 120.516 121.223 -0.019 0.000 2.034 79 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 79 L C 2.525 179.367 176.870 -0.047 0.000 1.074 79 L CA 1.350 56.175 54.840 -0.024 0.000 0.748 79 L CB -0.865 41.167 42.059 -0.044 0.000 0.905 79 L HN 0.469 nan 8.230 nan 0.000 0.439 80 G N 1.439 110.196 108.800 -0.071 0.000 2.586 80 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 80 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 80 G C 1.193 176.059 174.900 -0.057 0.000 1.216 80 G CA 1.168 46.222 45.100 -0.076 0.000 0.786 80 G HN 0.577 nan 8.290 nan 0.000 0.583 81 I N -1.257 119.268 120.570 -0.074 0.000 3.407 81 I HA 0.523 4.693 4.170 -0.000 0.000 0.308 81 I C 1.185 177.245 176.117 -0.095 0.000 1.151 81 I CA 0.657 61.906 61.300 -0.085 0.000 1.258 81 I CB -0.261 37.663 38.000 -0.128 0.000 1.021 81 I HN 0.175 nan 8.210 nan 0.000 0.543 82 A N 1.674 124.451 122.820 -0.070 0.000 1.998 82 A HA 0.256 4.576 4.320 -0.000 0.000 0.180 82 A C 1.948 179.502 177.584 -0.050 0.000 1.858 82 A CA -0.346 51.650 52.037 -0.068 0.000 1.403 82 A CB 0.185 19.182 19.000 -0.006 0.000 1.550 82 A HN 0.391 nan 8.150 nan 0.000 0.385 83 R N 0.371 120.844 120.500 -0.044 0.000 2.300 83 R HA 0.314 4.654 4.340 -0.000 0.000 0.199 83 R C 1.859 178.145 176.300 -0.024 0.000 0.920 83 R CA 0.743 56.818 56.100 -0.042 0.000 1.046 83 R CB 0.068 30.324 30.300 -0.073 0.000 0.984 83 R HN 0.415 nan 8.270 nan 0.000 0.493 84 A N 0.920 123.729 122.820 -0.017 0.000 2.016 84 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 84 A C 1.170 178.736 177.584 -0.031 0.000 1.162 84 A CA 0.725 52.776 52.037 0.024 0.000 0.662 84 A CB 0.122 19.145 19.000 0.038 0.000 0.812 84 A HN 0.089 nan 8.150 nan 0.000 0.450 85 L N 0.376 121.568 121.223 -0.051 0.000 2.888 85 L HA 0.173 4.513 4.340 -0.000 0.000 0.237 85 L C 0.821 177.733 176.870 0.071 0.000 1.288 85 L CA 0.455 55.291 54.840 -0.006 0.000 1.110 85 L CB 0.480 42.565 42.059 0.043 0.000 1.441 85 L HN 0.334 nan 8.230 nan 0.000 0.474 86 V N -5.974 113.954 119.914 0.024 0.000 3.432 86 V HA 0.216 4.336 4.120 -0.000 0.000 0.290 86 V C 1.285 177.398 176.094 0.032 0.000 1.591 86 V CA -0.101 62.213 62.300 0.023 0.000 1.069 86 V CB 0.239 32.073 31.823 0.018 0.000 0.892 86 V HN 0.280 nan 8.190 nan 0.000 0.436 87 Q N -0.196 119.642 119.800 0.062 0.000 2.373 87 Q HA 0.189 4.529 4.340 -0.000 0.000 0.210 87 Q C 1.699 177.822 176.000 0.206 0.000 0.913 87 Q CA 1.625 57.528 55.803 0.166 0.000 0.911 87 Q CB 0.399 29.308 28.738 0.285 0.000 1.040 87 Q HN 0.847 nan 8.270 nan 0.000 0.521 88 Y N 0.663 120.866 120.300 -0.162 0.000 2.351 88 Y HA 0.229 4.779 4.550 -0.000 0.000 0.291 88 Y C 0.317 176.135 175.900 -0.136 0.000 1.153 88 Y CA 0.533 58.485 58.100 -0.247 0.000 1.193 88 Y CB 0.251 38.215 38.460 -0.826 0.000 1.187 88 Y HN -0.080 nan 8.280 nan 0.000 0.524 89 N N 2.583 121.058 118.700 -0.375 0.000 3.044 89 N HA 0.291 5.031 4.740 -0.000 0.000 0.254 89 N C -2.517 172.907 175.510 -0.143 0.000 1.253 89 N CA -2.233 50.542 53.050 -0.457 0.000 0.944 89 N CB 0.997 39.103 38.487 -0.635 0.000 1.217 89 N HN 0.146 nan 8.380 nan 0.000 0.498 90 P HA 0.046 nan 4.420 nan 0.000 0.258 90 P C -0.939 176.345 177.300 -0.027 0.000 1.319 90 P CA 0.564 63.643 63.100 -0.034 0.000 0.785 90 P CB 0.002 31.687 31.700 -0.025 0.000 1.252 91 D N -3.836 116.538 120.400 -0.043 0.000 2.620 91 D HA -0.018 4.622 4.640 -0.000 0.000 0.260 91 D C 0.709 177.035 176.300 0.044 0.000 1.367 91 D CA -0.529 53.458 54.000 -0.021 0.000 0.805 91 D CB -1.219 39.543 40.800 -0.064 0.000 1.096 91 D HN 0.159 nan 8.370 nan 0.000 0.488 92 Y N 2.038 122.289 120.300 -0.081 0.000 2.470 92 Y HA 0.083 4.633 4.550 -0.000 0.000 0.302 92 Y C 0.529 176.392 175.900 -0.062 0.000 1.194 92 Y CA -0.544 57.511 58.100 -0.076 0.000 1.271 92 Y CB 0.329 38.734 38.460 -0.091 0.000 1.092 92 Y HN -0.012 nan 8.280 nan 0.000 0.513 93 R N -0.573 119.984 120.500 0.094 0.000 3.863 93 R HA 0.420 4.760 4.340 -0.000 0.000 0.304 93 R C 0.602 176.911 176.300 0.015 0.000 1.485 93 R CA 0.288 56.401 56.100 0.022 0.000 1.355 93 R CB 0.201 30.508 30.300 0.012 0.000 1.457 93 R HN 0.130 nan 8.270 nan 0.000 0.669 94 A N 1.174 124.008 122.820 0.024 0.000 2.178 94 A HA 0.136 4.456 4.320 -0.000 0.000 0.211 94 A C 0.556 178.135 177.584 -0.009 0.000 1.157 94 A CA 0.319 52.365 52.037 0.015 0.000 0.780 94 A CB 0.314 19.334 19.000 0.033 0.000 0.828 94 A HN 0.261 nan 8.150 nan 0.000 0.476 95 K N -1.184 119.195 120.400 -0.035 0.000 3.529 95 K HA 0.198 4.518 4.320 -0.000 0.000 0.163 95 K C -0.416 176.126 176.600 -0.096 0.000 1.066 95 K CA 0.019 56.272 56.287 -0.057 0.000 0.748 95 K CB 0.065 32.524 32.500 -0.068 0.000 0.839 95 K HN 0.287 nan 8.250 nan 0.000 0.503 96 L N 0.034 121.215 121.223 -0.069 0.000 2.638 96 L HA 0.335 4.675 4.340 -0.000 0.000 0.195 96 L C 2.072 178.941 176.870 -0.002 0.000 1.065 96 L CA 1.169 55.962 54.840 -0.077 0.000 0.859 96 L CB 0.005 42.010 42.059 -0.090 0.000 1.269 96 L HN 0.125 nan 8.230 nan 0.000 0.484 97 K N 0.030 120.431 120.400 0.002 0.000 2.025 97 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 97 K C -1.014 175.602 176.600 0.026 0.000 1.049 97 K CA 1.384 57.681 56.287 0.016 0.000 0.933 97 K CB -0.831 31.672 32.500 0.006 0.000 0.714 97 K HN 0.214 nan 8.250 nan 0.000 0.438 98 P HA -0.094 nan 4.420 nan 0.000 0.250 98 P C 0.365 177.695 177.300 0.050 0.000 1.239 98 P CA 0.720 63.833 63.100 0.021 0.000 0.756 98 P CB 0.230 31.936 31.700 0.009 0.000 1.013 99 L N -3.131 118.149 121.223 0.094 0.000 2.624 99 L HA 0.304 4.644 4.340 -0.000 0.000 0.222 99 L C 1.802 178.799 176.870 0.212 0.000 1.046 99 L CA 1.456 56.437 54.840 0.235 0.000 0.872 99 L CB -1.297 40.936 42.059 0.290 0.000 1.190 99 L HN 0.153 nan 8.230 nan 0.000 0.487 100 G N 0.220 109.099 108.800 0.132 0.000 2.162 100 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 100 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 100 G C 0.583 175.486 174.900 0.005 0.000 0.976 100 G CA 0.402 45.518 45.100 0.027 0.000 0.655 100 G HN 0.261 nan 8.290 nan 0.000 0.533 101 F N 0.659 120.573 119.950 -0.060 0.000 2.772 101 F HA 0.277 4.804 4.527 -0.000 0.000 0.301 101 F C 2.091 177.850 175.800 -0.068 0.000 1.250 101 F CA 1.281 59.241 58.000 -0.066 0.000 1.441 101 F CB -0.132 38.821 39.000 -0.080 0.000 1.112 101 F HN 0.447 nan 8.300 nan 0.000 0.563 102 L N -3.951 117.313 121.223 0.069 0.000 3.135 102 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 102 L C 0.036 176.897 176.870 -0.015 0.000 1.200 102 L CA -0.113 54.738 54.840 0.018 0.000 1.016 102 L CB -0.150 41.919 42.059 0.016 0.000 1.391 102 L HN -0.303 nan 8.230 nan 0.000 0.588 103 T N 1.891 116.425 114.554 -0.034 0.000 3.016 103 T HA 0.249 4.599 4.350 -0.000 0.000 0.335 103 T C 0.247 174.914 174.700 -0.054 0.000 1.176 103 T CA -0.352 61.721 62.100 -0.045 0.000 0.987 103 T CB 0.516 69.353 68.868 -0.052 0.000 1.073 103 T HN 0.118 nan 8.240 nan 0.000 0.547 104 R N 3.178 123.651 120.500 -0.045 0.000 2.638 104 R HA -0.069 4.271 4.340 -0.000 0.000 0.351 104 R C -0.318 175.955 176.300 -0.045 0.000 0.871 104 R CA -0.019 56.054 56.100 -0.045 0.000 1.091 104 R CB -0.653 29.624 30.300 -0.038 0.000 0.900 104 R HN 0.536 nan 8.270 nan 0.000 0.405 105 D N 2.761 123.130 120.400 -0.052 0.000 2.312 105 D HA 0.157 4.797 4.640 -0.000 0.000 0.252 105 D C 0.321 176.598 176.300 -0.037 0.000 1.150 105 D CA 0.110 54.080 54.000 -0.050 0.000 0.870 105 D CB 1.171 41.934 40.800 -0.061 0.000 1.153 105 D HN 0.508 nan 8.370 nan 0.000 0.457 106 A N 4.955 127.756 122.820 -0.032 0.000 2.291 106 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 106 A C 0.906 178.476 177.584 -0.023 0.000 1.262 106 A CA -0.181 51.841 52.037 -0.025 0.000 0.867 106 A CB -0.264 18.723 19.000 -0.022 0.000 0.888 106 A HN 0.511 nan 8.150 nan 0.000 0.487 107 R N 0.368 120.852 120.500 -0.026 0.000 2.446 107 R HA 0.264 4.604 4.340 -0.000 0.000 0.325 107 R C -0.504 175.785 176.300 -0.018 0.000 0.997 107 R CA 0.290 56.377 56.100 -0.023 0.000 1.010 107 R CB 0.177 30.461 30.300 -0.027 0.000 0.946 107 R HN 0.261 nan 8.270 nan 0.000 0.422 108 V N 2.840 122.745 119.914 -0.015 0.000 3.271 108 V HA 0.424 4.544 4.120 -0.000 0.000 0.305 108 V C -0.037 176.051 176.094 -0.011 0.000 1.303 108 V CA -0.935 61.357 62.300 -0.012 0.000 1.038 108 V CB 1.795 33.611 31.823 -0.012 0.000 1.197 108 V HN 0.456 nan 8.190 nan 0.000 0.478 109 V N -1.160 118.748 119.914 -0.010 0.000 2.612 109 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 109 V C -0.633 175.455 176.094 -0.011 0.000 1.046 109 V CA -0.663 61.631 62.300 -0.009 0.000 0.946 109 V CB 1.312 33.130 31.823 -0.008 0.000 1.003 109 V HN 0.768 nan 8.190 nan 0.000 0.459 110 E N 2.412 122.606 120.200 -0.010 0.000 2.227 110 E HA 0.416 4.766 4.350 -0.000 0.000 0.282 110 E C 0.087 176.677 176.600 -0.015 0.000 1.015 110 E CA -0.457 55.935 56.400 -0.012 0.000 0.823 110 E CB 0.991 30.686 29.700 -0.007 0.000 1.081 110 E HN 0.801 nan 8.360 nan 0.000 0.396 111 R N 2.274 122.759 120.500 -0.025 0.000 2.590 111 R HA 0.180 4.520 4.340 -0.000 0.000 0.274 111 R C 0.155 176.432 176.300 -0.038 0.000 1.061 111 R CA -0.614 55.465 56.100 -0.035 0.000 1.081 111 R CB 0.519 30.789 30.300 -0.051 0.000 0.984 111 R HN 0.080 nan 8.270 nan 0.000 0.448 112 K N 3.379 123.759 120.400 -0.034 0.000 2.294 112 K HA 0.024 4.344 4.320 -0.000 0.000 0.288 112 K C -0.779 175.784 176.600 -0.061 0.000 1.072 112 K CA 0.135 56.408 56.287 -0.022 0.000 0.960 112 K CB 0.260 32.757 32.500 -0.005 0.000 1.043 112 K HN 0.452 nan 8.250 nan 0.000 0.455 113 K N 3.097 123.461 120.400 -0.062 0.000 2.149 113 K HA 0.085 4.405 4.320 -0.000 0.000 0.245 113 K C 0.390 176.972 176.600 -0.030 0.000 1.024 113 K CA -0.143 56.055 56.287 -0.148 0.000 0.899 113 K CB 0.028 32.497 32.500 -0.053 0.000 1.038 113 K HN 0.285 nan 8.250 nan 0.000 0.496 114 Y N -0.487 119.824 120.300 0.018 0.000 2.390 114 Y HA 0.168 4.718 4.550 -0.000 0.000 0.428 114 Y C 2.077 177.986 175.900 0.015 0.000 1.338 114 Y CA -0.484 57.627 58.100 0.019 0.000 1.977 114 Y CB -1.230 37.237 38.460 0.011 0.000 1.730 114 Y HN 0.719 nan 8.280 nan 0.000 0.674 115 G N -0.221 108.714 108.800 0.225 0.000 3.678 115 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.256 115 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.256 115 G C 0.887 175.812 174.900 0.043 0.000 1.999 115 G CA 1.740 46.890 45.100 0.083 0.000 2.210 115 G HN 0.645 nan 8.290 nan 0.000 0.878 116 K N -1.041 119.401 120.400 0.071 0.000 2.476 116 K HA 0.362 4.682 4.320 -0.000 0.000 0.263 116 K C 1.262 177.906 176.600 0.073 0.000 1.086 116 K CA 0.373 56.679 56.287 0.031 0.000 0.880 116 K CB 0.047 32.587 32.500 0.065 0.000 1.128 116 K HN 0.547 nan 8.250 nan 0.000 0.497 117 H N -0.567 118.527 119.070 0.041 0.000 3.058 117 H HA 0.157 4.713 4.556 -0.000 0.000 0.258 117 H C -0.535 174.806 175.328 0.021 0.000 1.015 117 H CA -0.071 55.996 56.048 0.030 0.000 1.210 117 H CB 0.739 30.517 29.762 0.025 0.000 1.481 117 H HN 0.233 nan 8.280 nan 0.000 0.492 118 K N -0.043 120.443 120.400 0.142 0.000 2.865 118 K HA 0.413 4.733 4.320 -0.000 0.000 0.259 118 K C 0.097 176.725 176.600 0.046 0.000 1.236 118 K CA 0.328 56.658 56.287 0.071 0.000 1.024 118 K CB 1.653 34.186 32.500 0.054 0.000 1.344 118 K HN 0.154 nan 8.250 nan 0.000 0.558 119 A N 1.481 124.320 122.820 0.032 0.000 4.696 119 A HA -0.384 3.936 4.320 -0.000 0.000 0.255 119 A C 1.509 179.109 177.584 0.027 0.000 0.668 119 A CA 2.616 54.662 52.037 0.016 0.000 1.085 119 A CB -0.997 18.005 19.000 0.003 0.000 1.078 119 A HN 0.768 nan 8.150 nan 0.000 0.672 120 R N -3.840 116.683 120.500 0.037 0.000 3.246 120 R HA 0.126 4.466 4.340 -0.000 0.000 0.144 120 R C 0.713 177.040 176.300 0.045 0.000 0.772 120 R CA -0.188 55.934 56.100 0.036 0.000 1.364 120 R CB -0.028 30.288 30.300 0.026 0.000 1.665 120 R HN 0.283 nan 8.270 nan 0.000 0.520 121 R N 3.356 123.890 120.500 0.056 0.000 3.253 121 R HA 0.058 4.398 4.340 -0.000 0.000 0.319 121 R C -1.027 175.314 176.300 0.067 0.000 1.047 121 R CA 0.250 56.392 56.100 0.070 0.000 0.970 121 R CB -0.715 29.644 30.300 0.098 0.000 1.000 121 R HN 0.213 nan 8.270 nan 0.000 0.423 122 A N 7.508 130.349 122.820 0.035 0.000 2.366 122 A HA 0.399 4.719 4.320 -0.000 0.000 0.272 122 A C -1.710 175.858 177.584 -0.027 0.000 1.135 122 A CA -1.253 50.786 52.037 0.003 0.000 0.804 122 A CB 0.209 19.228 19.000 0.031 0.000 1.064 122 A HN 0.592 nan 8.150 nan 0.000 0.499 123 P HA 0.048 nan 4.420 nan 0.000 0.270 123 P C -0.626 176.659 177.300 -0.025 0.000 1.223 123 P CA -0.099 62.907 63.100 -0.157 0.000 0.785 123 P CB 0.516 32.019 31.700 -0.327 0.000 0.923 124 Q N 0.917 120.705 119.800 -0.020 0.000 2.313 124 Q HA 0.171 4.511 4.340 -0.000 0.000 0.266 124 Q C -0.543 175.481 176.000 0.041 0.000 0.989 124 Q CA 0.237 56.024 55.803 -0.026 0.000 0.890 124 Q CB 0.267 28.983 28.738 -0.037 0.000 1.200 124 Q HN 0.499 nan 8.270 nan 0.000 0.396 125 Y N -0.970 119.316 120.300 -0.023 0.000 2.512 125 Y HA 0.684 5.234 4.550 -0.000 0.000 0.348 125 Y C -0.888 175.004 175.900 -0.013 0.000 0.990 125 Y CA -1.250 56.838 58.100 -0.020 0.000 1.033 125 Y CB 1.330 39.776 38.460 -0.024 0.000 1.259 125 Y HN 0.504 nan 8.280 nan 0.000 0.461 126 S N 1.343 117.151 115.700 0.179 0.000 2.568 126 S HA 0.766 5.236 4.470 -0.000 0.000 0.293 126 S C -1.451 173.233 174.600 0.139 0.000 1.089 126 S CA -1.132 57.109 58.200 0.070 0.000 0.945 126 S CB 1.618 64.830 63.200 0.020 0.000 1.077 126 S HN 0.784 nan 8.310 nan 0.000 0.485 127 K N 0.321 120.769 120.400 0.080 0.000 6.527 127 K HA -0.112 4.208 4.320 -0.000 0.000 0.707 127 K C -0.546 176.126 176.600 0.121 0.000 2.023 127 K CA 0.877 57.211 56.287 0.078 0.000 1.629 127 K CB -0.871 31.660 32.500 0.053 0.000 1.835 127 K HN 0.761 nan 8.250 nan 0.000 0.314 128 R N 0.000 120.568 120.500 0.114 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.165 56.100 0.109 0.000 0.921 128 R CB 0.000 30.416 30.300 0.194 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535