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 2vqf_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 0.000 176.556 176.600 -0.074 0.000 1.382 2 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 2 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 3 Q N 0.015 119.629 119.800 -0.309 0.000 2.365 3 Q HA 0.580 4.920 4.340 -0.000 0.000 0.269 3 Q C -2.024 173.650 176.000 -0.543 0.000 1.061 3 Q CA -0.494 55.180 55.803 -0.215 0.000 0.816 3 Q CB 1.499 30.173 28.738 -0.107 0.000 1.325 3 Q HN 0.160 nan 8.270 nan 0.000 0.446 4 Y N 1.851 122.342 120.300 0.319 0.000 2.442 4 Y HA 0.486 5.036 4.550 -0.000 0.000 0.330 4 Y C -1.500 174.629 175.900 0.382 0.000 1.100 4 Y CA -0.838 57.461 58.100 0.330 0.000 1.034 4 Y CB 1.602 40.275 38.460 0.354 0.000 1.285 4 Y HN 0.652 nan 8.280 nan 0.000 0.440 5 Y N 0.861 121.322 120.300 0.269 0.000 2.576 5 Y HA 0.896 5.446 4.550 -0.000 0.000 0.346 5 Y C -0.578 175.334 175.900 0.019 0.000 1.018 5 Y CA -1.529 56.623 58.100 0.087 0.000 1.050 5 Y CB 2.647 41.158 38.460 0.086 0.000 1.280 5 Y HN 0.670 nan 8.280 nan 0.000 0.474 6 G N 2.039 110.267 108.800 -0.954 0.000 2.596 6 G HA2 0.394 4.354 3.960 -0.000 0.000 0.300 6 G HA3 0.394 4.354 3.960 -0.000 0.000 0.300 6 G C -1.609 172.774 174.900 -0.861 0.000 1.370 6 G CA -0.769 43.886 45.100 -0.742 0.000 1.170 6 G HN 0.600 nan 8.290 nan 0.000 0.594 7 T N 0.969 115.102 114.554 -0.701 0.000 2.897 7 T HA 0.635 4.985 4.350 -0.000 0.000 0.294 7 T C 0.646 175.219 174.700 -0.212 0.000 1.004 7 T CA 0.457 62.318 62.100 -0.397 0.000 1.106 7 T CB 1.503 70.246 68.868 -0.210 0.000 0.949 7 T HN 0.959 nan 8.240 nan 0.000 0.520 8 G N 2.464 111.182 108.800 -0.137 0.000 2.609 8 G HA2 0.659 4.619 3.960 -0.000 0.000 0.308 8 G HA3 0.659 4.619 3.960 -0.000 0.000 0.308 8 G C -1.029 173.851 174.900 -0.034 0.000 1.369 8 G CA -0.724 44.332 45.100 -0.074 0.000 0.958 8 G HN 0.574 nan 8.290 nan 0.000 0.499 9 R N 0.513 121.002 120.500 -0.020 0.000 2.628 9 R HA 0.742 5.082 4.340 -0.000 0.000 0.288 9 R C -0.904 175.397 176.300 0.002 0.000 0.980 9 R CA -1.026 55.071 56.100 -0.005 0.000 0.891 9 R CB 2.705 33.001 30.300 -0.006 0.000 1.188 9 R HN 0.548 nan 8.270 nan 0.000 0.450 10 R N 1.322 121.827 120.500 0.008 0.000 2.536 10 R HA 0.154 4.494 4.340 -0.000 0.000 0.269 10 R C -1.123 175.181 176.300 0.007 0.000 1.113 10 R CA -0.780 55.324 56.100 0.007 0.000 0.948 10 R CB 0.756 31.062 30.300 0.011 0.000 1.237 10 R HN 0.600 nan 8.270 nan 0.000 0.441 11 K N 2.828 123.229 120.400 0.002 0.000 2.948 11 K HA -0.295 4.025 4.320 -0.000 0.000 0.253 11 K C -0.778 175.826 176.600 0.005 0.000 0.970 11 K CA 1.756 58.044 56.287 0.001 0.000 0.716 11 K CB -0.861 31.638 32.500 -0.002 0.000 1.249 11 K HN 0.898 nan 8.250 nan 0.000 0.483 12 E N -3.218 116.986 120.200 0.007 0.000 2.645 12 E HA -0.204 4.146 4.350 -0.000 0.000 0.282 12 E C -1.169 175.443 176.600 0.019 0.000 1.013 12 E CA 0.597 57.004 56.400 0.011 0.000 0.842 12 E CB -1.309 28.397 29.700 0.010 0.000 1.396 12 E HN 0.512 nan 8.360 nan 0.000 0.404 13 A N 0.539 123.372 122.820 0.021 0.000 2.343 13 A HA 0.637 4.957 4.320 -0.000 0.000 0.308 13 A C -0.176 177.424 177.584 0.027 0.000 1.092 13 A CA -0.104 51.952 52.037 0.032 0.000 0.751 13 A CB 1.441 20.466 19.000 0.042 0.000 1.203 13 A HN 0.564 nan 8.150 nan 0.000 0.452 14 V N 0.135 120.066 119.914 0.028 0.000 2.427 14 V HA 0.898 5.018 4.120 -0.000 0.000 0.286 14 V C 0.137 176.241 176.094 0.016 0.000 1.034 14 V CA -0.312 61.999 62.300 0.018 0.000 0.893 14 V CB 0.967 32.803 31.823 0.022 0.000 0.982 14 V HN 1.603 nan 8.190 nan 0.000 0.452 15 A N 5.124 127.943 122.820 -0.002 0.000 2.340 15 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 15 A C 0.041 177.591 177.584 -0.056 0.000 1.195 15 A CA -0.857 51.170 52.037 -0.015 0.000 0.769 15 A CB 0.910 19.912 19.000 0.003 0.000 1.163 15 A HN 0.864 nan 8.150 nan 0.000 0.472 16 R N 1.399 121.874 120.500 -0.041 0.000 2.316 16 R HA 0.408 4.748 4.340 -0.000 0.000 0.314 16 R C -1.030 175.155 176.300 -0.192 0.000 1.069 16 R CA -0.006 56.056 56.100 -0.064 0.000 0.959 16 R CB 0.952 31.260 30.300 0.013 0.000 0.987 16 R HN 0.419 nan 8.270 nan 0.000 0.446 17 V N 5.857 125.588 119.914 -0.306 0.000 2.380 17 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 17 V C -0.852 175.141 176.094 -0.168 0.000 1.015 17 V CA -0.688 61.483 62.300 -0.215 0.000 0.834 17 V CB 0.935 32.656 31.823 -0.170 0.000 1.009 17 V HN 0.543 nan 8.190 nan 0.000 0.428 18 F N 5.010 125.118 119.950 0.263 0.000 2.426 18 F HA 0.625 5.152 4.527 -0.000 0.000 0.348 18 F C 0.055 176.002 175.800 0.244 0.000 1.124 18 F CA -0.715 57.465 58.000 0.300 0.000 1.008 18 F CB 1.399 40.569 39.000 0.282 0.000 1.139 18 F HN 0.189 nan 8.300 nan 0.000 0.452 19 L N 4.824 126.316 121.223 0.449 0.000 2.282 19 L HA 0.660 5.000 4.340 -0.000 0.000 0.288 19 L C -0.359 176.858 176.870 0.577 0.000 1.033 19 L CA -0.744 54.356 54.840 0.434 0.000 0.807 19 L CB 1.574 43.800 42.059 0.279 0.000 1.209 19 L HN 0.629 nan 8.230 nan 0.000 0.423 20 R N 3.217 123.983 120.500 0.442 0.000 2.513 20 R HA 0.428 4.768 4.340 -0.000 0.000 0.301 20 R C -2.641 173.755 176.300 0.161 0.000 0.968 20 R CA -2.015 54.266 56.100 0.301 0.000 0.872 20 R CB 1.952 32.357 30.300 0.175 0.000 1.177 20 R HN 0.292 nan 8.270 nan 0.000 0.444 21 P HA 0.040 nan 4.420 nan 0.000 0.263 21 P C -0.116 177.142 177.300 -0.071 0.000 1.175 21 P CA 0.580 63.564 63.100 -0.193 0.000 0.761 21 P CB 0.725 32.341 31.700 -0.141 0.000 0.794 22 G N 1.541 110.291 108.800 -0.083 0.000 2.343 22 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.289 22 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.289 22 G C 0.409 175.305 174.900 -0.007 0.000 1.295 22 G CA -0.210 44.875 45.100 -0.025 0.000 0.869 22 G HN 0.498 nan 8.290 nan 0.000 0.522 23 N N -0.758 117.944 118.700 0.004 0.000 2.067 23 N HA -0.016 4.724 4.740 -0.000 0.000 0.190 23 N C 1.569 177.089 175.510 0.018 0.000 1.013 23 N CA 3.350 56.406 53.050 0.009 0.000 0.892 23 N CB -0.157 38.338 38.487 0.013 0.000 1.067 23 N HN 1.740 nan 8.380 nan 0.000 0.641 24 G N -0.686 108.129 108.800 0.025 0.000 4.541 24 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.221 24 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.221 24 G C -0.955 173.949 174.900 0.007 0.000 0.774 24 G CA -0.558 44.554 45.100 0.019 0.000 1.044 24 G HN 0.283 nan 8.290 nan 0.000 0.768 25 K N 0.744 121.157 120.400 0.023 0.000 2.382 25 K HA 0.486 4.806 4.320 -0.000 0.000 0.275 25 K C -0.307 176.306 176.600 0.021 0.000 1.009 25 K CA 0.022 56.325 56.287 0.028 0.000 0.970 25 K CB 1.954 34.478 32.500 0.040 0.000 0.934 25 K HN 0.007 nan 8.250 nan 0.000 0.479 26 V N 2.667 122.588 119.914 0.011 0.000 2.483 26 V HA 0.195 4.315 4.120 -0.000 0.000 0.297 26 V C -0.274 175.845 176.094 0.041 0.000 1.027 26 V CA -0.913 61.377 62.300 -0.017 0.000 0.855 26 V CB 1.768 33.474 31.823 -0.195 0.000 0.995 26 V HN 0.790 nan 8.190 nan 0.000 0.424 27 T N 3.859 118.445 114.554 0.055 0.000 2.929 27 T HA 0.713 5.063 4.350 -0.000 0.000 0.284 27 T C -0.443 174.219 174.700 -0.065 0.000 1.014 27 T CA -0.494 61.632 62.100 0.043 0.000 1.051 27 T CB 1.875 70.836 68.868 0.155 0.000 1.028 27 T HN 0.413 nan 8.240 nan 0.000 0.485 28 V N 3.330 123.170 119.914 -0.124 0.000 2.555 28 V HA 0.296 4.416 4.120 -0.000 0.000 0.283 28 V C -0.412 175.483 176.094 -0.331 0.000 1.020 28 V CA -1.140 61.001 62.300 -0.266 0.000 0.883 28 V CB 0.997 32.628 31.823 -0.320 0.000 1.030 28 V HN 0.981 nan 8.190 nan 0.000 0.448 29 N N 3.051 121.560 118.700 -0.320 0.000 2.727 29 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 29 N C 0.836 176.281 175.510 -0.108 0.000 1.048 29 N CA 1.778 54.689 53.050 -0.232 0.000 0.714 29 N CB -0.880 37.410 38.487 -0.328 0.000 0.959 29 N HN 1.729 nan 8.380 nan 0.000 0.544 30 G N -0.735 108.040 108.800 -0.041 0.000 2.368 30 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.290 30 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.290 30 G C -0.425 174.484 174.900 0.015 0.000 1.098 30 G CA 0.437 45.556 45.100 0.032 0.000 1.073 30 G HN 0.629 nan 8.290 nan 0.000 0.511 31 Q N -0.901 118.902 119.800 0.004 0.000 2.594 31 Q HA 0.249 4.589 4.340 -0.000 0.000 0.278 31 Q C -1.162 174.852 176.000 0.023 0.000 0.961 31 Q CA -1.075 54.739 55.803 0.018 0.000 0.844 31 Q CB 1.569 30.326 28.738 0.032 0.000 1.475 31 Q HN 0.285 nan 8.270 nan 0.000 0.389 32 D N 0.560 120.983 120.400 0.038 0.000 2.399 32 D HA -0.009 4.631 4.640 -0.000 0.000 0.241 32 D C 0.491 176.825 176.300 0.057 0.000 1.133 32 D CA 0.258 54.293 54.000 0.058 0.000 0.890 32 D CB 0.716 41.548 40.800 0.054 0.000 1.201 32 D HN 0.428 nan 8.370 nan 0.000 0.432 33 F N 3.608 123.499 119.950 -0.098 0.000 2.043 33 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 33 F C 1.700 177.398 175.800 -0.170 0.000 1.121 33 F CA 1.508 59.392 58.000 -0.194 0.000 1.199 33 F CB -0.337 38.602 39.000 -0.101 0.000 0.968 33 F HN 0.440 nan 8.300 nan 0.000 0.478 34 N N 0.610 119.297 118.700 -0.021 0.000 2.551 34 N HA -0.097 4.643 4.740 -0.000 0.000 0.199 34 N C 1.097 176.578 175.510 -0.050 0.000 1.277 34 N CA 0.700 53.706 53.050 -0.072 0.000 0.870 34 N CB 0.083 38.595 38.487 0.043 0.000 1.028 34 N HN 0.486 nan 8.380 nan 0.000 0.452 35 E N -0.172 119.989 120.200 -0.065 0.000 2.279 35 E HA -0.003 4.347 4.350 -0.000 0.000 0.199 35 E C 1.449 178.050 176.600 0.001 0.000 0.893 35 E CA 0.060 56.453 56.400 -0.012 0.000 0.978 35 E CB -0.402 29.310 29.700 0.020 0.000 0.964 35 E HN 0.169 nan 8.360 nan 0.000 0.486 36 Y N 0.206 120.388 120.300 -0.196 0.000 2.352 36 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 36 Y C 0.910 176.857 175.900 0.077 0.000 1.136 36 Y CA 1.311 59.325 58.100 -0.143 0.000 1.227 36 Y CB 0.003 38.275 38.460 -0.314 0.000 0.991 36 Y HN 0.043 nan 8.280 nan 0.000 0.545 37 F N -0.964 118.863 119.950 -0.205 0.000 2.557 37 F HA 0.183 4.710 4.527 -0.000 0.000 0.203 37 F C 0.665 176.334 175.800 -0.217 0.000 1.189 37 F CA -0.331 57.492 58.000 -0.295 0.000 0.935 37 F CB -0.640 38.119 39.000 -0.403 0.000 1.191 37 F HN -0.257 nan 8.300 nan 0.000 0.665 38 Q N 0.915 120.745 119.800 0.049 0.000 3.050 38 Q HA -0.054 4.286 4.340 -0.000 0.000 0.074 38 Q C -0.190 175.793 176.000 -0.028 0.000 1.613 38 Q CA 0.693 56.491 55.803 -0.008 0.000 0.348 38 Q CB -1.162 27.570 28.738 -0.011 0.000 0.599 38 Q HN 1.206 nan 8.270 nan 0.000 0.321 39 G N 2.796 111.577 108.800 -0.032 0.000 2.175 39 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 39 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 39 G C 0.004 174.867 174.900 -0.062 0.000 0.982 39 G CA 0.049 45.125 45.100 -0.041 0.000 0.641 39 G HN 0.945 nan 8.290 nan 0.000 0.527 40 L N 1.477 122.652 121.223 -0.080 0.000 2.502 40 L HA 0.407 4.747 4.340 -0.000 0.000 0.247 40 L C 1.907 178.714 176.870 -0.104 0.000 1.180 40 L CA -0.473 54.293 54.840 -0.123 0.000 0.956 40 L CB 1.296 43.222 42.059 -0.221 0.000 1.282 40 L HN 0.074 nan 8.230 nan 0.000 0.470 41 V N 1.949 121.825 119.914 -0.064 0.000 2.592 41 V HA -0.354 3.766 4.120 -0.000 0.000 0.262 41 V C 2.367 178.440 176.094 -0.036 0.000 1.108 41 V CA 2.321 64.599 62.300 -0.037 0.000 1.121 41 V CB -0.274 31.532 31.823 -0.028 0.000 0.689 41 V HN 0.859 nan 8.190 nan 0.000 0.479 42 R N -0.771 119.687 120.500 -0.071 0.000 2.093 42 R HA 0.070 4.410 4.340 -0.000 0.000 0.224 42 R C 2.461 178.731 176.300 -0.050 0.000 1.101 42 R CA 1.162 57.225 56.100 -0.062 0.000 0.979 42 R CB -0.548 29.697 30.300 -0.091 0.000 0.877 42 R HN 0.627 nan 8.270 nan 0.000 0.441 43 A N 0.650 123.395 122.820 -0.124 0.000 1.954 43 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 43 A C 2.130 179.844 177.584 0.217 0.000 1.199 43 A CA 2.107 54.102 52.037 -0.069 0.000 0.657 43 A CB -0.963 17.933 19.000 -0.175 0.000 0.823 43 A HN 0.216 nan 8.150 nan 0.000 0.463 44 V N -0.451 119.572 119.914 0.182 0.000 2.511 44 V HA -0.360 3.760 4.120 -0.000 0.000 0.257 44 V C 2.861 179.066 176.094 0.185 0.000 1.088 44 V CA 2.134 64.570 62.300 0.226 0.000 1.098 44 V CB -1.419 30.480 31.823 0.126 0.000 0.674 44 V HN 0.697 nan 8.190 nan 0.000 0.470 45 A N -0.186 122.721 122.820 0.145 0.000 1.968 45 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 45 A C 2.416 180.080 177.584 0.133 0.000 1.169 45 A CA 1.522 53.634 52.037 0.125 0.000 0.638 45 A CB -0.573 18.489 19.000 0.103 0.000 0.812 45 A HN 0.607 nan 8.150 nan 0.000 0.446 46 A N -0.134 122.801 122.820 0.192 0.000 2.076 46 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 46 A C 1.896 179.494 177.584 0.024 0.000 1.160 46 A CA 1.418 53.558 52.037 0.171 0.000 0.653 46 A CB -0.519 18.693 19.000 0.354 0.000 0.801 46 A HN 0.509 nan 8.150 nan 0.000 0.455 47 L N -1.339 119.876 121.223 -0.013 0.000 2.567 47 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 47 L C 2.081 178.826 176.870 -0.207 0.000 1.119 47 L CA 0.592 55.335 54.840 -0.161 0.000 0.871 47 L CB -0.270 41.680 42.059 -0.180 0.000 1.036 47 L HN 0.295 nan 8.230 nan 0.000 0.459 48 E N 1.632 121.723 120.200 -0.182 0.000 2.171 48 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 48 E C -0.671 175.557 176.600 -0.620 0.000 0.997 48 E CA 1.567 57.797 56.400 -0.282 0.000 0.810 48 E CB -0.882 28.753 29.700 -0.108 0.000 0.738 48 E HN 0.262 nan 8.360 nan 0.000 0.467 49 P HA -0.162 nan 4.420 nan 0.000 0.218 49 P C 0.875 177.845 177.300 -0.550 0.000 1.146 49 P CA 1.119 63.707 63.100 -0.854 0.000 0.813 49 P CB 0.003 31.352 31.700 -0.585 0.000 0.778 50 L N -1.232 119.734 121.223 -0.428 0.000 2.013 50 L HA -0.053 4.287 4.340 -0.000 0.000 0.204 50 L C 2.578 179.277 176.870 -0.284 0.000 1.081 50 L CA 1.206 55.833 54.840 -0.354 0.000 0.751 50 L CB -0.878 41.013 42.059 -0.281 0.000 0.901 50 L HN -0.207 nan 8.230 nan 0.000 0.440 51 R N 0.515 120.885 120.500 -0.217 0.000 2.159 51 R HA -0.283 4.057 4.340 -0.000 0.000 0.252 51 R C 2.288 178.498 176.300 -0.150 0.000 1.144 51 R CA 1.780 57.792 56.100 -0.146 0.000 0.961 51 R CB -0.916 29.323 30.300 -0.101 0.000 0.877 51 R HN 0.458 nan 8.270 nan 0.000 0.444 52 A N 0.818 123.521 122.820 -0.195 0.000 1.978 52 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 52 A C 2.255 179.729 177.584 -0.184 0.000 1.170 52 A CA 1.864 53.811 52.037 -0.150 0.000 0.636 52 A CB -0.398 18.509 19.000 -0.155 0.000 0.810 52 A HN 0.313 nan 8.150 nan 0.000 0.448 53 V N -5.023 114.711 119.914 -0.300 0.000 3.647 53 V HA 0.187 4.307 4.120 -0.000 0.000 0.279 53 V C 0.449 176.370 176.094 -0.288 0.000 1.314 53 V CA 0.849 62.896 62.300 -0.421 0.000 1.125 53 V CB -0.163 31.153 31.823 -0.845 0.000 0.907 53 V HN 0.483 nan 8.190 nan 0.000 0.434 54 D N -0.680 119.609 120.400 -0.185 0.000 2.748 54 D HA -0.217 4.423 4.640 -0.000 0.000 0.189 54 D C 1.272 177.526 176.300 -0.077 0.000 0.982 54 D CA 1.290 55.231 54.000 -0.098 0.000 1.017 54 D CB -1.168 39.603 40.800 -0.047 0.000 1.076 54 D HN 0.779 nan 8.370 nan 0.000 0.446 55 A N 0.625 123.370 122.820 -0.124 0.000 3.344 55 A HA 0.359 4.679 4.320 -0.000 0.000 0.147 55 A C 2.036 179.605 177.584 -0.025 0.000 1.021 55 A CA 1.888 53.907 52.037 -0.030 0.000 1.079 55 A CB -0.527 18.415 19.000 -0.097 0.000 0.957 55 A HN 0.821 nan 8.150 nan 0.000 0.543 56 L N -3.726 117.474 121.223 -0.039 0.000 3.246 56 L HA -0.224 4.116 4.340 -0.000 0.000 0.368 56 L C 1.098 177.981 176.870 0.022 0.000 3.893 56 L CA 1.513 56.327 54.840 -0.043 0.000 1.714 56 L CB -1.419 40.599 42.059 -0.067 0.000 3.108 56 L HN 0.994 nan 8.230 nan 0.000 0.819 57 G N -0.299 108.516 108.800 0.024 0.000 3.860 57 G HA2 0.468 4.428 3.960 -0.000 0.000 0.269 57 G HA3 0.468 4.428 3.960 -0.000 0.000 0.269 57 G C 0.573 175.488 174.900 0.025 0.000 1.112 57 G CA 0.442 45.556 45.100 0.022 0.000 1.674 57 G HN 0.526 nan 8.290 nan 0.000 0.628 58 R N -0.194 120.336 120.500 0.051 0.000 2.470 58 R HA 0.135 4.475 4.340 -0.000 0.000 0.147 58 R C -0.798 175.371 176.300 -0.218 0.000 0.919 58 R CA -0.015 56.037 56.100 -0.080 0.000 2.076 58 R CB 0.367 30.603 30.300 -0.106 0.000 1.612 58 R HN 0.271 nan 8.270 nan 0.000 0.505 59 F N 0.794 120.699 119.950 -0.076 0.000 2.594 59 F HA 0.543 5.070 4.527 -0.000 0.000 0.335 59 F C 0.354 176.137 175.800 -0.029 0.000 1.058 59 F CA -0.698 57.271 58.000 -0.052 0.000 0.981 59 F CB 1.094 40.040 39.000 -0.089 0.000 1.289 59 F HN -0.221 nan 8.300 nan 0.000 0.490 60 D N -0.429 120.105 120.400 0.224 0.000 2.497 60 D HA 0.782 5.422 4.640 -0.000 0.000 0.243 60 D C -1.446 174.954 176.300 0.167 0.000 1.039 60 D CA -0.454 53.627 54.000 0.135 0.000 1.052 60 D CB 2.432 43.294 40.800 0.104 0.000 1.344 60 D HN 0.616 nan 8.370 nan 0.000 0.553 61 A N 1.061 123.960 122.820 0.133 0.000 2.491 61 A HA 0.382 4.702 4.320 -0.000 0.000 0.293 61 A C -1.981 175.731 177.584 0.214 0.000 1.047 61 A CA -0.600 51.534 52.037 0.162 0.000 0.735 61 A CB 0.828 19.858 19.000 0.050 0.000 1.281 61 A HN 0.431 nan 8.150 nan 0.000 0.398 62 Y N 3.367 123.772 120.300 0.175 0.000 2.335 62 Y HA 0.762 5.312 4.550 -0.000 0.000 0.339 62 Y C -0.696 175.371 175.900 0.279 0.000 0.987 62 Y CA -0.988 57.220 58.100 0.179 0.000 1.140 62 Y CB 0.706 39.252 38.460 0.142 0.000 1.173 62 Y HN 0.579 nan 8.280 nan 0.000 0.486 63 I N 5.027 125.440 120.570 -0.261 0.000 2.689 63 I HA 0.460 4.630 4.170 -0.000 0.000 0.299 63 I C -0.658 175.244 176.117 -0.358 0.000 1.059 63 I CA -0.759 60.415 61.300 -0.210 0.000 1.055 63 I CB 2.663 40.604 38.000 -0.098 0.000 1.243 63 I HN 0.497 nan 8.210 nan 0.000 0.425 64 T N 4.342 118.772 114.554 -0.207 0.000 2.876 64 T HA 0.681 5.031 4.350 -0.000 0.000 0.289 64 T C -0.815 173.825 174.700 -0.100 0.000 1.014 64 T CA -0.596 61.399 62.100 -0.175 0.000 0.986 64 T CB 2.170 70.992 68.868 -0.077 0.000 1.021 64 T HN 0.466 nan 8.240 nan 0.000 0.458 65 V N 0.742 120.590 119.914 -0.111 0.000 2.971 65 V HA 0.971 5.091 4.120 -0.000 0.000 0.309 65 V C -1.413 174.673 176.094 -0.013 0.000 1.130 65 V CA -1.365 60.912 62.300 -0.038 0.000 0.964 65 V CB 2.120 33.944 31.823 0.001 0.000 1.029 65 V HN 1.070 nan 8.190 nan 0.000 0.427 66 R N 2.008 122.526 120.500 0.031 0.000 2.808 66 R HA 0.686 5.026 4.340 -0.000 0.000 0.254 66 R C -0.352 175.976 176.300 0.047 0.000 1.145 66 R CA -0.360 55.766 56.100 0.043 0.000 1.066 66 R CB 1.180 31.497 30.300 0.028 0.000 1.268 66 R HN 2.540 nan 8.270 nan 0.000 0.447 67 G N 1.010 109.843 108.800 0.055 0.000 3.438 67 G HA2 0.415 4.375 3.960 -0.000 0.000 0.684 67 G HA3 0.415 4.375 3.960 -0.000 0.000 0.684 67 G C 0.325 175.253 174.900 0.047 0.000 1.192 67 G CA -0.126 45.001 45.100 0.044 0.000 1.013 67 G HN 1.693 nan 8.290 nan 0.000 0.530 68 G N 0.585 109.408 108.800 0.039 0.000 2.545 68 G HA2 0.533 4.493 3.960 -0.000 0.000 0.240 68 G HA3 0.533 4.493 3.960 -0.000 0.000 0.240 68 G C 0.996 175.918 174.900 0.036 0.000 1.172 68 G CA 1.069 46.188 45.100 0.032 0.000 0.949 68 G HN 2.716 nan 8.290 nan 0.000 0.574 69 G N -1.294 107.523 108.800 0.028 0.000 2.605 69 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 69 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 69 G C 0.525 175.434 174.900 0.015 0.000 1.304 69 G CA 0.554 45.663 45.100 0.016 0.000 0.941 69 G HN 0.701 nan 8.290 nan 0.000 0.475 70 K N 0.038 120.426 120.400 -0.020 0.000 2.074 70 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 70 K C 2.635 179.148 176.600 -0.145 0.000 1.048 70 K CA 1.804 58.050 56.287 -0.069 0.000 0.926 70 K CB -0.130 32.242 32.500 -0.212 0.000 0.713 70 K HN 0.366 nan 8.250 nan 0.000 0.444 71 S N 0.010 115.628 115.700 -0.137 0.000 2.399 71 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 71 S C 1.976 176.537 174.600 -0.066 0.000 1.022 71 S CA 1.380 59.502 58.200 -0.129 0.000 0.983 71 S CB -0.305 62.836 63.200 -0.099 0.000 0.803 71 S HN 0.512 nan 8.310 nan 0.000 0.480 72 G N 0.491 109.273 108.800 -0.029 0.000 2.394 72 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 72 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 72 G C 1.414 176.331 174.900 0.029 0.000 1.165 72 G CA 0.491 45.592 45.100 0.001 0.000 0.784 72 G HN 0.602 nan 8.290 nan 0.000 0.535 73 Q N 0.052 119.887 119.800 0.057 0.000 2.084 73 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 73 Q C 2.576 178.661 176.000 0.141 0.000 0.978 73 Q CA 0.994 56.873 55.803 0.127 0.000 0.844 73 Q CB -0.290 28.590 28.738 0.236 0.000 0.898 73 Q HN 0.492 nan 8.270 nan 0.000 0.426 74 I N 1.362 121.965 120.570 0.056 0.000 2.248 74 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 74 I C 1.600 177.770 176.117 0.089 0.000 1.107 74 I CA 1.145 62.476 61.300 0.052 0.000 1.373 74 I CB -0.335 37.575 38.000 -0.150 0.000 1.055 74 I HN 0.206 nan 8.210 nan 0.000 0.418 75 D N 0.670 121.100 120.400 0.051 0.000 2.183 75 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 75 D C 2.275 178.609 176.300 0.056 0.000 0.962 75 D CA 1.155 55.189 54.000 0.056 0.000 0.849 75 D CB 0.140 40.958 40.800 0.029 0.000 0.978 75 D HN 0.286 nan 8.370 nan 0.000 0.488 76 A N 1.276 124.126 122.820 0.050 0.000 1.877 76 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 76 A C 2.301 179.903 177.584 0.030 0.000 1.186 76 A CA 0.795 52.852 52.037 0.033 0.000 0.620 76 A CB -0.721 18.300 19.000 0.035 0.000 0.822 76 A HN 0.154 nan 8.150 nan 0.000 0.443 77 I N -0.436 120.175 120.570 0.069 0.000 2.361 77 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 77 I C 2.512 178.649 176.117 0.034 0.000 1.133 77 I CA 1.693 63.033 61.300 0.067 0.000 1.413 77 I CB -0.184 37.923 38.000 0.178 0.000 1.073 77 I HN 0.419 nan 8.210 nan 0.000 0.424 78 K N 1.217 121.653 120.400 0.061 0.000 2.211 78 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 78 K C 2.123 178.736 176.600 0.022 0.000 1.050 78 K CA 1.080 57.396 56.287 0.049 0.000 0.945 78 K CB 0.128 32.705 32.500 0.128 0.000 0.732 78 K HN 0.336 nan 8.250 nan 0.000 0.451 79 L N -0.067 121.165 121.223 0.015 0.000 2.127 79 L HA -0.017 4.323 4.340 -0.000 0.000 0.203 79 L C 2.379 179.206 176.870 -0.072 0.000 1.080 79 L CA 1.215 56.049 54.840 -0.009 0.000 0.768 79 L CB -0.625 41.427 42.059 -0.013 0.000 0.924 79 L HN 0.397 nan 8.230 nan 0.000 0.444 80 G N 0.620 109.359 108.800 -0.102 0.000 2.480 80 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 80 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 80 G C 1.407 176.212 174.900 -0.160 0.000 1.200 80 G CA 0.900 45.897 45.100 -0.172 0.000 0.782 80 G HN 0.379 nan 8.290 nan 0.000 0.554 81 I N 1.518 122.002 120.570 -0.144 0.000 2.953 81 I HA -0.104 4.066 4.170 -0.000 0.000 0.271 81 I C 2.721 178.709 176.117 -0.215 0.000 1.286 81 I CA 0.645 61.831 61.300 -0.189 0.000 1.449 81 I CB -0.033 37.845 38.000 -0.202 0.000 1.086 81 I HN 0.289 nan 8.210 nan 0.000 0.483 82 A N 0.420 123.149 122.820 -0.153 0.000 2.055 82 A HA 0.110 4.430 4.320 -0.000 0.000 0.205 82 A C 2.344 179.884 177.584 -0.072 0.000 1.235 82 A CA 0.058 52.023 52.037 -0.120 0.000 0.822 82 A CB 0.002 18.979 19.000 -0.039 0.000 0.903 82 A HN 0.192 nan 8.150 nan 0.000 0.473 83 R N -0.204 120.247 120.500 -0.082 0.000 2.066 83 R HA 0.106 4.446 4.340 -0.000 0.000 0.224 83 R C 2.456 178.728 176.300 -0.045 0.000 1.122 83 R CA 1.069 57.129 56.100 -0.066 0.000 0.974 83 R CB -0.355 29.874 30.300 -0.117 0.000 0.871 83 R HN 0.426 nan 8.270 nan 0.000 0.435 84 A N 1.321 124.094 122.820 -0.078 0.000 1.940 84 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 84 A C 1.966 179.577 177.584 0.046 0.000 1.176 84 A CA 1.133 53.182 52.037 0.020 0.000 0.631 84 A CB -0.416 18.594 19.000 0.017 0.000 0.814 84 A HN 0.218 nan 8.150 nan 0.000 0.446 85 L N -0.410 120.770 121.223 -0.071 0.000 2.551 85 L HA 0.017 4.357 4.340 -0.000 0.000 0.228 85 L C 1.945 178.895 176.870 0.132 0.000 1.153 85 L CA 1.143 55.932 54.840 -0.085 0.000 0.851 85 L CB -0.163 41.757 42.059 -0.232 0.000 0.959 85 L HN 0.145 nan 8.230 nan 0.000 0.451 86 V N -1.399 118.574 119.914 0.099 0.000 2.575 86 V HA -0.126 3.994 4.120 -0.000 0.000 0.242 86 V C 2.325 178.489 176.094 0.116 0.000 1.045 86 V CA 1.032 63.401 62.300 0.115 0.000 1.065 86 V CB -0.225 31.640 31.823 0.070 0.000 0.717 86 V HN 0.424 nan 8.190 nan 0.000 0.467 87 Q N -0.598 119.291 119.800 0.148 0.000 1.985 87 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 87 Q C 2.098 178.231 176.000 0.222 0.000 0.996 87 Q CA 2.650 58.574 55.803 0.201 0.000 0.851 87 Q CB -0.509 28.410 28.738 0.301 0.000 0.921 87 Q HN 0.704 nan 8.270 nan 0.000 0.418 88 Y N 1.651 122.001 120.300 0.084 0.000 1.844 88 Y HA -0.322 4.228 4.550 -0.000 0.000 0.223 88 Y C 0.783 176.616 175.900 -0.111 0.000 1.102 88 Y CA 2.084 60.038 58.100 -0.244 0.000 1.022 88 Y CB -0.249 37.864 38.460 -0.579 0.000 0.874 88 Y HN 0.128 nan 8.280 nan 0.000 0.522 89 N N 0.544 119.213 118.700 -0.053 0.000 2.483 89 N HA 0.263 5.003 4.740 -0.000 0.000 0.267 89 N C -2.323 173.065 175.510 -0.203 0.000 0.998 89 N CA -2.518 50.338 53.050 -0.324 0.000 0.918 89 N CB 1.764 39.873 38.487 -0.630 0.000 1.215 89 N HN 0.084 nan 8.380 nan 0.000 0.500 90 P HA 0.028 nan 4.420 nan 0.000 0.242 90 P C -0.356 176.929 177.300 -0.025 0.000 1.197 90 P CA 0.685 63.768 63.100 -0.029 0.000 0.765 90 P CB 0.451 32.141 31.700 -0.017 0.000 0.936 91 D N -1.481 118.857 120.400 -0.102 0.000 2.363 91 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 91 D C 1.566 177.919 176.300 0.089 0.000 1.020 91 D CA 0.614 54.590 54.000 -0.039 0.000 0.892 91 D CB -0.558 40.191 40.800 -0.085 0.000 0.900 91 D HN 0.347 nan 8.370 nan 0.000 0.531 92 Y N 0.334 120.657 120.300 0.038 0.000 2.420 92 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 92 Y C 2.050 177.963 175.900 0.022 0.000 1.119 92 Y CA -0.024 58.093 58.100 0.029 0.000 1.229 92 Y CB 0.216 38.690 38.460 0.022 0.000 1.026 92 Y HN -0.109 nan 8.280 nan 0.000 0.554 93 R N 0.375 120.981 120.500 0.178 0.000 2.159 93 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 93 R C 2.213 178.568 176.300 0.091 0.000 1.131 93 R CA 0.983 57.149 56.100 0.109 0.000 0.982 93 R CB -0.395 29.949 30.300 0.073 0.000 0.868 93 R HN 0.198 nan 8.270 nan 0.000 0.453 94 A N 0.754 123.632 122.820 0.097 0.000 2.239 94 A HA -0.046 4.274 4.320 -0.000 0.000 0.209 94 A C 1.401 179.031 177.584 0.077 0.000 1.171 94 A CA 0.947 53.029 52.037 0.075 0.000 0.768 94 A CB 0.153 19.195 19.000 0.070 0.000 0.790 94 A HN 0.026 nan 8.150 nan 0.000 0.478 95 K N -1.572 118.883 120.400 0.092 0.000 2.464 95 K HA 0.295 4.615 4.320 -0.000 0.000 0.206 95 K C 0.540 177.187 176.600 0.078 0.000 1.186 95 K CA 0.208 56.537 56.287 0.070 0.000 0.990 95 K CB 0.228 32.760 32.500 0.055 0.000 1.003 95 K HN 0.371 nan 8.250 nan 0.000 0.562 96 L N 0.961 122.241 121.223 0.094 0.000 2.590 96 L HA 0.237 4.577 4.340 -0.000 0.000 0.227 96 L C 2.141 179.075 176.870 0.107 0.000 1.099 96 L CA 0.827 55.754 54.840 0.145 0.000 0.872 96 L CB -0.136 42.004 42.059 0.134 0.000 1.088 96 L HN 0.011 nan 8.230 nan 0.000 0.479 97 K N 0.698 121.138 120.400 0.067 0.000 2.002 97 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 97 K C -0.443 176.165 176.600 0.013 0.000 1.048 97 K CA 1.454 57.762 56.287 0.035 0.000 0.930 97 K CB -0.769 31.749 32.500 0.030 0.000 0.714 97 K HN 0.160 nan 8.250 nan 0.000 0.438 98 P HA -0.182 nan 4.420 nan 0.000 0.215 98 P C 0.932 178.210 177.300 -0.038 0.000 1.157 98 P CA 1.067 64.166 63.100 -0.001 0.000 0.874 98 P CB 0.095 31.806 31.700 0.017 0.000 0.790 99 L N -2.425 118.779 121.223 -0.032 0.000 2.599 99 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 99 L C 1.591 178.230 176.870 -0.385 0.000 1.141 99 L CA 1.433 56.156 54.840 -0.195 0.000 0.877 99 L CB -1.951 40.071 42.059 -0.061 0.000 1.009 99 L HN 0.202 nan 8.230 nan 0.000 0.447 100 G N -0.002 108.697 108.800 -0.168 0.000 2.233 100 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 100 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 100 G C 0.898 175.707 174.900 -0.152 0.000 1.011 100 G CA 0.637 45.650 45.100 -0.145 0.000 0.762 100 G HN 0.376 nan 8.290 nan 0.000 0.511 101 F N -0.158 119.774 119.950 -0.029 0.000 2.333 101 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 101 F C 2.563 178.341 175.800 -0.037 0.000 1.083 101 F CA 1.385 59.363 58.000 -0.036 0.000 1.395 101 F CB -0.172 38.799 39.000 -0.049 0.000 1.056 101 F HN 0.335 nan 8.300 nan 0.000 0.529 102 L N -1.911 119.388 121.223 0.127 0.000 2.156 102 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 102 L C 1.005 177.890 176.870 0.026 0.000 1.095 102 L CA 0.647 55.525 54.840 0.063 0.000 0.770 102 L CB -2.114 39.975 42.059 0.050 0.000 0.914 102 L HN -0.254 nan 8.230 nan 0.000 0.439 103 T N 2.374 116.932 114.554 0.007 0.000 2.908 103 T HA 0.056 4.406 4.350 -0.000 0.000 0.301 103 T C 0.769 175.463 174.700 -0.009 0.000 1.019 103 T CA -0.049 62.044 62.100 -0.012 0.000 1.152 103 T CB 0.753 69.600 68.868 -0.034 0.000 0.966 103 T HN 0.191 nan 8.240 nan 0.000 0.540 104 R N 1.509 122.003 120.500 -0.010 0.000 2.896 104 R HA 0.183 4.522 4.340 -0.000 0.000 0.258 104 R C -0.485 175.807 176.300 -0.013 0.000 1.240 104 R CA -0.289 55.805 56.100 -0.009 0.000 1.109 104 R CB 0.299 30.593 30.300 -0.010 0.000 1.081 104 R HN 0.602 nan 8.270 nan 0.000 0.562 105 D N -0.827 119.566 120.400 -0.012 0.000 2.323 105 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 105 D C 0.098 176.391 176.300 -0.012 0.000 1.347 105 D CA -0.105 53.886 54.000 -0.015 0.000 0.988 105 D CB 1.381 42.172 40.800 -0.015 0.000 1.314 105 D HN 0.523 nan 8.370 nan 0.000 0.564 106 A N 3.584 126.396 122.820 -0.013 0.000 2.024 106 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 106 A C 1.253 178.830 177.584 -0.011 0.000 1.164 106 A CA 0.639 52.669 52.037 -0.011 0.000 0.643 106 A CB -0.318 18.675 19.000 -0.011 0.000 0.806 106 A HN 0.538 nan 8.150 nan 0.000 0.451 107 R N -0.085 120.407 120.500 -0.013 0.000 2.763 107 R HA 0.196 4.536 4.340 -0.000 0.000 0.348 107 R C -0.907 175.387 176.300 -0.010 0.000 0.826 107 R CA 0.308 56.401 56.100 -0.013 0.000 1.109 107 R CB -0.190 30.101 30.300 -0.015 0.000 0.889 107 R HN 0.229 nan 8.270 nan 0.000 0.402 108 V N 2.865 122.773 119.914 -0.009 0.000 3.141 108 V HA 0.236 4.356 4.120 -0.000 0.000 0.312 108 V C -0.081 176.008 176.094 -0.008 0.000 1.157 108 V CA -1.162 61.134 62.300 -0.008 0.000 1.041 108 V CB 2.307 34.126 31.823 -0.007 0.000 1.071 108 V HN 0.310 nan 8.190 nan 0.000 0.441 109 V N 2.133 122.043 119.914 -0.007 0.000 2.509 109 V HA 0.010 4.130 4.120 -0.000 0.000 0.297 109 V C 0.669 176.758 176.094 -0.008 0.000 1.014 109 V CA 0.445 62.741 62.300 -0.007 0.000 1.127 109 V CB 0.186 32.006 31.823 -0.005 0.000 0.925 109 V HN 0.926 nan 8.190 nan 0.000 0.480 110 E N 6.137 126.332 120.200 -0.008 0.000 2.360 110 E HA 0.134 4.484 4.350 -0.000 0.000 0.269 110 E C 0.556 177.148 176.600 -0.013 0.000 1.022 110 E CA -0.726 55.667 56.400 -0.011 0.000 0.887 110 E CB 0.602 30.297 29.700 -0.009 0.000 0.990 110 E HN 0.634 nan 8.360 nan 0.000 0.426 111 R N 3.804 124.291 120.500 -0.021 0.000 2.698 111 R HA -0.045 4.295 4.340 -0.000 0.000 0.266 111 R C -0.134 176.148 176.300 -0.030 0.000 1.026 111 R CA 0.166 56.248 56.100 -0.029 0.000 1.102 111 R CB 0.567 30.840 30.300 -0.045 0.000 0.978 111 R HN 0.483 nan 8.270 nan 0.000 0.436 112 K N 3.546 123.930 120.400 -0.028 0.000 2.276 112 K HA 0.092 4.412 4.320 -0.000 0.000 0.285 112 K C -0.902 175.669 176.600 -0.049 0.000 1.062 112 K CA -0.360 55.916 56.287 -0.018 0.000 0.918 112 K CB 0.705 33.206 32.500 0.000 0.000 1.055 112 K HN 0.324 nan 8.250 nan 0.000 0.477 113 K N 2.986 123.360 120.400 -0.043 0.000 2.098 113 K HA 0.188 4.508 4.320 -0.000 0.000 0.261 113 K C -0.565 176.050 176.600 0.024 0.000 0.987 113 K CA -0.488 55.745 56.287 -0.091 0.000 0.916 113 K CB 0.345 32.811 32.500 -0.057 0.000 1.039 113 K HN 0.346 nan 8.250 nan 0.000 0.455 114 Y N -0.645 119.643 120.300 -0.020 0.000 2.330 114 Y HA 0.392 4.942 4.550 -0.000 0.000 0.341 114 Y C 1.507 177.379 175.900 -0.046 0.000 1.278 114 Y CA -1.024 57.059 58.100 -0.029 0.000 1.453 114 Y CB -0.626 37.819 38.460 -0.025 0.000 1.342 114 Y HN 0.745 nan 8.280 nan 0.000 0.590 115 G N 0.027 108.898 108.800 0.119 0.000 2.435 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.245 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.245 115 G C 0.583 175.446 174.900 -0.062 0.000 1.073 115 G CA 0.705 45.794 45.100 -0.018 0.000 0.638 115 G HN 0.608 nan 8.290 nan 0.000 0.521 116 K N -0.449 119.949 120.400 -0.003 0.000 2.362 116 K HA 0.597 4.917 4.320 -0.000 0.000 0.245 116 K C 1.075 177.627 176.600 -0.080 0.000 1.040 116 K CA -0.527 55.736 56.287 -0.039 0.000 0.961 116 K CB 0.124 32.644 32.500 0.033 0.000 1.252 116 K HN 0.267 nan 8.250 nan 0.000 0.503 117 H N 0.302 119.394 119.070 0.037 0.000 2.615 117 H HA 0.239 4.795 4.556 -0.000 0.000 0.275 117 H C -0.069 175.273 175.328 0.023 0.000 0.981 117 H CA 0.648 56.714 56.048 0.030 0.000 1.252 117 H CB 0.894 30.672 29.762 0.027 0.000 1.447 117 H HN 0.317 nan 8.280 nan 0.000 0.498 118 K N -0.359 120.129 120.400 0.146 0.000 3.307 118 K HA 0.434 4.754 4.320 -0.000 0.000 0.188 118 K C 0.145 176.775 176.600 0.050 0.000 1.063 118 K CA 0.501 56.837 56.287 0.081 0.000 0.949 118 K CB 1.917 34.456 32.500 0.065 0.000 0.707 118 K HN 0.159 nan 8.250 nan 0.000 0.441 119 A N 0.579 123.424 122.820 0.041 0.000 1.502 119 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 119 A C 1.438 179.038 177.584 0.025 0.000 0.546 119 A CA 1.467 53.516 52.037 0.019 0.000 1.126 119 A CB -0.942 18.064 19.000 0.010 0.000 1.453 119 A HN 0.380 nan 8.150 nan 0.000 0.718 120 R N -1.633 118.888 120.500 0.035 0.000 2.215 120 R HA 0.195 4.535 4.340 -0.000 0.000 0.190 120 R C 0.979 177.312 176.300 0.056 0.000 0.968 120 R CA -0.079 56.043 56.100 0.037 0.000 1.122 120 R CB 0.053 30.369 30.300 0.027 0.000 1.151 120 R HN 0.435 nan 8.270 nan 0.000 0.582 121 R N 2.895 123.436 120.500 0.069 0.000 2.638 121 R HA 0.020 4.360 4.340 -0.000 0.000 0.351 121 R C -0.996 175.388 176.300 0.140 0.000 0.871 121 R CA 0.335 56.493 56.100 0.097 0.000 1.091 121 R CB -0.129 30.228 30.300 0.096 0.000 0.900 121 R HN 0.171 nan 8.270 nan 0.000 0.405 122 A N 7.795 130.689 122.820 0.124 0.000 2.293 122 A HA 0.574 4.894 4.320 -0.000 0.000 0.302 122 A C -2.018 175.684 177.584 0.196 0.000 1.119 122 A CA -1.471 50.630 52.037 0.107 0.000 0.823 122 A CB 0.498 19.540 19.000 0.069 0.000 1.097 122 A HN 0.618 nan 8.150 nan 0.000 0.491 123 P HA 0.059 nan 4.420 nan 0.000 0.271 123 P C -0.778 176.660 177.300 0.231 0.000 1.233 123 P CA -0.142 63.081 63.100 0.204 0.000 0.789 123 P CB 0.492 32.142 31.700 -0.084 0.000 0.951 124 Q N 1.262 121.209 119.800 0.244 0.000 2.230 124 Q HA 0.360 4.700 4.340 -0.000 0.000 0.253 124 Q C -1.201 174.957 176.000 0.262 0.000 0.919 124 Q CA -0.692 55.242 55.803 0.219 0.000 0.908 124 Q CB 0.666 29.469 28.738 0.108 0.000 1.245 124 Q HN 0.555 nan 8.270 nan 0.000 0.437 125 Y N -0.224 120.092 120.300 0.027 0.000 2.605 125 Y HA 0.551 5.101 4.550 -0.000 0.000 0.343 125 Y C 0.319 176.227 175.900 0.013 0.000 1.036 125 Y CA -0.471 57.639 58.100 0.017 0.000 1.065 125 Y CB 1.358 39.824 38.460 0.010 0.000 1.288 125 Y HN 0.622 nan 8.280 nan 0.000 0.481 126 S N -0.271 115.441 115.700 0.021 0.000 2.499 126 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 126 S C 0.681 175.262 174.600 -0.031 0.000 1.050 126 S CA 0.460 58.617 58.200 -0.072 0.000 0.928 126 S CB -0.069 63.126 63.200 -0.009 0.000 0.803 126 S HN 0.715 nan 8.310 nan 0.000 0.506 127 K N 2.011 122.499 120.400 0.146 0.000 3.393 127 K HA -0.204 4.116 4.320 -0.000 0.000 0.272 127 K C -0.140 176.498 176.600 0.064 0.000 1.004 127 K CA 0.944 57.331 56.287 0.166 0.000 0.764 127 K CB -1.658 30.969 32.500 0.211 0.000 1.373 127 K HN 0.832 nan 8.250 nan 0.000 0.458 128 R N 0.000 120.530 120.500 0.050 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.115 56.100 0.025 0.000 0.921 128 R CB 0.000 30.311 30.300 0.019 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535