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 2wdm_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 0.000 176.613 176.600 0.022 0.000 1.382 2 E CA 0.000 56.423 56.400 0.038 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 Q N -0.310 119.434 119.800 -0.094 0.000 2.306 3 Q HA 0.486 4.826 4.340 0.000 0.000 0.269 3 Q C -1.478 174.315 176.000 -0.345 0.000 1.053 3 Q CA -0.867 54.925 55.803 -0.019 0.000 0.879 3 Q CB 1.865 30.571 28.738 -0.054 0.000 1.344 3 Q HN 0.086 nan 8.270 nan 0.000 0.464 4 Y N 0.519 120.657 120.300 -0.270 0.000 2.488 4 Y HA 0.271 4.821 4.550 0.000 0.000 0.330 4 Y C -1.119 174.818 175.900 0.060 0.000 1.013 4 Y CA -0.993 56.942 58.100 -0.276 0.000 1.304 4 Y CB 0.516 38.774 38.460 -0.337 0.000 1.098 4 Y HN 0.521 nan 8.280 nan 0.000 0.498 5 Y N 1.655 122.068 120.300 0.188 0.000 2.352 5 Y HA 0.869 5.419 4.550 0.000 0.000 0.326 5 Y C 0.059 176.036 175.900 0.128 0.000 1.166 5 Y CA -0.710 57.532 58.100 0.237 0.000 1.182 5 Y CB 1.724 40.378 38.460 0.323 0.000 1.216 5 Y HN 0.640 nan 8.280 nan 0.000 0.474 6 G N 2.226 110.336 108.800 -1.150 0.000 2.746 6 G HA2 0.406 4.366 3.960 0.000 0.000 0.297 6 G HA3 0.406 4.366 3.960 0.000 0.000 0.297 6 G C -1.697 172.559 174.900 -1.075 0.000 1.426 6 G CA -0.938 43.647 45.100 -0.858 0.000 0.989 6 G HN 0.570 nan 8.290 nan 0.000 0.520 7 T N 1.150 115.373 114.554 -0.552 0.000 2.727 7 T HA 0.566 4.916 4.350 0.000 0.000 0.298 7 T C 0.599 175.200 174.700 -0.165 0.000 0.942 7 T CA 0.012 61.967 62.100 -0.243 0.000 0.997 7 T CB 1.283 70.157 68.868 0.010 0.000 0.917 7 T HN 0.797 nan 8.240 nan 0.000 0.487 8 G N 3.237 111.942 108.800 -0.157 0.000 2.370 8 G HA2 0.629 4.589 3.960 0.000 0.000 0.317 8 G HA3 0.629 4.589 3.960 0.000 0.000 0.317 8 G C -0.563 174.299 174.900 -0.062 0.000 1.162 8 G CA -0.739 44.294 45.100 -0.111 0.000 0.922 8 G HN 0.577 nan 8.290 nan 0.000 0.454 9 R N 1.910 122.384 120.500 -0.043 0.000 2.515 9 R HA 0.464 4.804 4.340 0.000 0.000 0.291 9 R C -0.877 175.411 176.300 -0.019 0.000 1.046 9 R CA -0.850 55.236 56.100 -0.023 0.000 0.914 9 R CB 2.274 32.568 30.300 -0.012 0.000 1.191 9 R HN 0.395 nan 8.270 nan 0.000 0.435 10 R N 3.140 123.631 120.500 -0.016 0.000 2.850 10 R HA 0.117 4.457 4.340 0.000 0.000 0.266 10 R C -1.461 174.832 176.300 -0.011 0.000 1.782 10 R CA -0.533 55.559 56.100 -0.015 0.000 1.310 10 R CB 1.076 31.363 30.300 -0.022 0.000 1.337 10 R HN 0.757 nan 8.270 nan 0.000 0.546 11 K N 3.057 123.453 120.400 -0.007 0.000 6.402 11 K HA -0.163 4.157 4.320 0.000 0.000 0.650 11 K C -0.169 176.429 176.600 -0.003 0.000 1.670 11 K CA 1.089 57.373 56.287 -0.006 0.000 1.619 11 K CB -0.037 32.458 32.500 -0.008 0.000 1.825 11 K HN 0.714 nan 8.250 nan 0.000 0.338 12 E N -1.931 118.269 120.200 -0.000 0.000 2.670 12 E HA -0.279 4.071 4.350 0.000 0.000 0.257 12 E C -0.430 176.174 176.600 0.007 0.000 1.186 12 E CA 1.734 58.136 56.400 0.003 0.000 0.734 12 E CB -1.512 28.190 29.700 0.003 0.000 1.325 12 E HN 0.679 nan 8.360 nan 0.000 0.426 13 A N 0.088 122.911 122.820 0.004 0.000 2.357 13 A HA 0.595 4.915 4.320 0.000 0.000 0.295 13 A C -0.274 177.311 177.584 0.002 0.000 1.121 13 A CA -0.534 51.509 52.037 0.009 0.000 0.742 13 A CB 1.631 20.636 19.000 0.008 0.000 1.181 13 A HN 0.002 nan 8.150 nan 0.000 0.454 14 V N 1.314 121.230 119.914 0.003 0.000 2.540 14 V HA 0.845 4.965 4.120 0.000 0.000 0.302 14 V C 0.268 176.347 176.094 -0.025 0.000 1.035 14 V CA -0.267 62.026 62.300 -0.011 0.000 0.873 14 V CB 1.509 33.328 31.823 -0.005 0.000 0.992 14 V HN 1.337 nan 8.190 nan 0.000 0.428 15 A N 4.622 127.409 122.820 -0.055 0.000 2.393 15 A HA 0.845 5.166 4.320 0.000 0.000 0.306 15 A C -0.546 176.936 177.584 -0.169 0.000 1.050 15 A CA -0.838 51.142 52.037 -0.096 0.000 0.724 15 A CB 1.502 20.459 19.000 -0.072 0.000 1.248 15 A HN 0.793 nan 8.150 nan 0.000 0.424 16 R N 1.053 121.404 120.500 -0.248 0.000 2.294 16 R HA 0.512 4.852 4.340 0.000 0.000 0.319 16 R C -1.199 174.802 176.300 -0.499 0.000 0.984 16 R CA -0.428 55.450 56.100 -0.370 0.000 0.861 16 R CB 1.705 31.711 30.300 -0.489 0.000 1.104 16 R HN 0.426 nan 8.270 nan 0.000 0.451 17 V N 5.954 125.578 119.914 -0.482 0.000 2.259 17 V HA 0.283 4.403 4.120 0.000 0.000 0.267 17 V C -0.316 175.744 176.094 -0.056 0.000 1.051 17 V CA -0.325 61.787 62.300 -0.313 0.000 0.830 17 V CB -0.114 31.536 31.823 -0.289 0.000 1.080 17 V HN 0.637 nan 8.190 nan 0.000 0.467 18 F N 4.546 124.496 119.950 -0.001 0.000 2.399 18 F HA 0.670 5.197 4.527 0.000 0.000 0.334 18 F C 0.127 175.960 175.800 0.056 0.000 1.097 18 F CA -0.886 57.174 58.000 0.099 0.000 1.076 18 F CB 1.608 40.712 39.000 0.173 0.000 1.162 18 F HN 0.214 nan 8.300 nan 0.000 0.495 19 L N 2.675 124.060 121.223 0.270 0.000 2.393 19 L HA 0.656 4.996 4.340 0.000 0.000 0.260 19 L C -1.247 175.687 176.870 0.108 0.000 1.002 19 L CA -1.072 53.826 54.840 0.097 0.000 0.818 19 L CB 2.628 44.590 42.059 -0.163 0.000 1.369 19 L HN 0.553 nan 8.230 nan 0.000 0.412 20 R N 1.621 122.155 120.500 0.057 0.000 2.531 20 R HA 0.391 4.731 4.340 0.000 0.000 0.293 20 R C -2.789 173.467 176.300 -0.073 0.000 1.124 20 R CA -1.595 54.520 56.100 0.026 0.000 0.945 20 R CB 1.323 31.645 30.300 0.037 0.000 1.195 20 R HN 0.170 nan 8.270 nan 0.000 0.433 21 P HA 0.232 nan 4.420 nan 0.000 0.266 21 P C 0.155 177.331 177.300 -0.207 0.000 1.186 21 P CA 0.529 63.385 63.100 -0.406 0.000 0.767 21 P CB 0.836 32.294 31.700 -0.402 0.000 0.820 22 G N 1.529 110.207 108.800 -0.203 0.000 2.373 22 G HA2 -0.101 3.859 3.960 0.000 0.000 0.250 22 G HA3 -0.101 3.859 3.960 0.000 0.000 0.250 22 G C 0.603 175.458 174.900 -0.074 0.000 1.304 22 G CA -0.294 44.742 45.100 -0.108 0.000 0.948 22 G HN 0.398 nan 8.290 nan 0.000 0.474 23 N N 0.352 119.027 118.700 -0.040 0.000 2.096 23 N HA -0.066 4.674 4.740 0.000 0.000 0.195 23 N C 1.819 177.324 175.510 -0.008 0.000 1.017 23 N CA 2.472 55.511 53.050 -0.019 0.000 0.870 23 N CB -0.049 38.433 38.487 -0.007 0.000 1.024 23 N HN 1.769 nan 8.380 nan 0.000 0.434 24 G N 1.003 109.802 108.800 -0.003 0.000 2.284 24 G HA2 -0.265 3.695 3.960 0.000 0.000 0.201 24 G HA3 -0.265 3.695 3.960 0.000 0.000 0.201 24 G C 0.007 174.921 174.900 0.023 0.000 0.998 24 G CA 0.134 45.245 45.100 0.018 0.000 0.651 24 G HN 0.537 nan 8.290 nan 0.000 0.489 25 K N 0.505 120.919 120.400 0.025 0.000 2.591 25 K HA 0.349 4.669 4.320 0.000 0.000 0.280 25 K C -0.365 176.255 176.600 0.033 0.000 0.964 25 K CA 0.481 56.791 56.287 0.037 0.000 1.014 25 K CB 0.880 33.401 32.500 0.034 0.000 0.877 25 K HN 0.416 nan 8.250 nan 0.000 0.502 26 V N 2.037 121.977 119.914 0.044 0.000 2.841 26 V HA 0.362 4.482 4.120 0.000 0.000 0.310 26 V C -0.836 175.305 176.094 0.079 0.000 1.090 26 V CA -0.843 61.468 62.300 0.017 0.000 0.930 26 V CB 2.446 34.186 31.823 -0.139 0.000 1.014 26 V HN 0.998 nan 8.190 nan 0.000 0.425 27 T N 3.123 117.732 114.554 0.091 0.000 2.928 27 T HA 0.600 4.950 4.350 0.000 0.000 0.296 27 T C -0.819 173.915 174.700 0.057 0.000 1.000 27 T CA -0.396 61.769 62.100 0.110 0.000 0.989 27 T CB 1.748 70.710 68.868 0.157 0.000 1.005 27 T HN 0.365 nan 8.240 nan 0.000 0.442 28 V N 3.792 123.680 119.914 -0.044 0.000 2.513 28 V HA 0.368 4.488 4.120 0.000 0.000 0.299 28 V C 0.471 176.391 176.094 -0.289 0.000 1.035 28 V CA -0.974 61.221 62.300 -0.175 0.000 0.889 28 V CB 1.286 33.017 31.823 -0.153 0.000 0.988 28 V HN 1.036 nan 8.190 nan 0.000 0.440 29 N N 3.143 121.672 118.700 -0.285 0.000 2.701 29 N HA -0.195 4.545 4.740 0.000 0.000 0.250 29 N C 0.803 176.217 175.510 -0.159 0.000 1.046 29 N CA 1.230 54.128 53.050 -0.253 0.000 0.733 29 N CB -0.826 37.431 38.487 -0.383 0.000 0.973 29 N HN 1.561 nan 8.380 nan 0.000 0.541 30 G N -0.477 108.321 108.800 -0.004 0.000 2.351 30 G HA2 -0.251 3.709 3.960 0.000 0.000 0.297 30 G HA3 -0.251 3.709 3.960 0.000 0.000 0.297 30 G C -0.393 174.480 174.900 -0.045 0.000 1.054 30 G CA 0.648 45.769 45.100 0.034 0.000 1.123 30 G HN 0.767 nan 8.290 nan 0.000 0.512 31 Q N -0.453 119.313 119.800 -0.057 0.000 2.617 31 Q HA 0.253 4.593 4.340 0.000 0.000 0.270 31 Q C -1.249 174.744 176.000 -0.012 0.000 0.967 31 Q CA -0.944 54.825 55.803 -0.056 0.000 0.887 31 Q CB 1.076 29.744 28.738 -0.118 0.000 1.516 31 Q HN 0.205 nan 8.270 nan 0.000 0.395 32 D N 2.979 123.389 120.400 0.017 0.000 2.570 32 D HA -0.079 4.561 4.640 0.000 0.000 0.243 32 D C 0.834 177.177 176.300 0.071 0.000 1.171 32 D CA 0.444 54.475 54.000 0.052 0.000 0.879 32 D CB 0.384 41.205 40.800 0.034 0.000 1.143 32 D HN 0.495 nan 8.370 nan 0.000 0.511 33 F N 5.632 125.560 119.950 -0.036 0.000 2.024 33 F HA -0.296 4.231 4.527 0.000 0.000 0.296 33 F C 1.423 177.212 175.800 -0.019 0.000 1.137 33 F CA 1.711 59.676 58.000 -0.059 0.000 1.200 33 F CB -0.713 38.280 39.000 -0.011 0.000 0.954 33 F HN 0.357 nan 8.300 nan 0.000 0.497 34 N N 0.495 119.003 118.700 -0.320 0.000 2.586 34 N HA -0.036 4.704 4.740 0.000 0.000 0.206 34 N C 1.109 176.508 175.510 -0.185 0.000 1.377 34 N CA 0.716 53.533 53.050 -0.388 0.000 0.871 34 N CB -0.250 38.148 38.487 -0.149 0.000 1.107 34 N HN 0.658 nan 8.380 nan 0.000 0.462 35 E N -1.750 118.365 120.200 -0.142 0.000 2.555 35 E HA -0.035 4.315 4.350 0.000 0.000 0.209 35 E C 0.555 177.150 176.600 -0.008 0.000 0.847 35 E CA -0.047 56.323 56.400 -0.051 0.000 1.438 35 E CB -0.021 29.673 29.700 -0.010 0.000 1.420 35 E HN 0.353 nan 8.360 nan 0.000 0.755 36 Y N -0.205 119.961 120.300 -0.224 0.000 2.475 36 Y HA 0.180 4.730 4.550 0.000 0.000 0.289 36 Y C 0.676 176.503 175.900 -0.120 0.000 1.121 36 Y CA 0.977 58.925 58.100 -0.253 0.000 1.257 36 Y CB 0.254 38.438 38.460 -0.461 0.000 1.026 36 Y HN -0.008 nan 8.280 nan 0.000 0.555 37 F N 0.214 120.016 119.950 -0.247 0.000 2.698 37 F HA 0.199 4.726 4.527 0.000 0.000 0.304 37 F C 0.847 176.485 175.800 -0.270 0.000 1.108 37 F CA -0.674 57.123 58.000 -0.339 0.000 1.263 37 F CB 0.239 39.019 39.000 -0.367 0.000 1.013 37 F HN -0.173 nan 8.300 nan 0.000 0.532 38 Q N 1.486 121.258 119.800 -0.045 0.000 2.255 38 Q HA 0.274 4.614 4.340 0.000 0.000 0.280 38 Q C 0.889 176.863 176.000 -0.043 0.000 1.068 38 Q CA 1.496 57.263 55.803 -0.060 0.000 0.911 38 Q CB 1.104 29.813 28.738 -0.048 0.000 1.157 38 Q HN 0.674 nan 8.270 nan 0.000 0.380 39 G N 3.988 112.759 108.800 -0.048 0.000 2.604 39 G HA2 -0.245 3.715 3.960 0.000 0.000 0.205 39 G HA3 -0.245 3.715 3.960 0.000 0.000 0.205 39 G C 0.010 174.877 174.900 -0.055 0.000 1.186 39 G CA -0.086 44.988 45.100 -0.044 0.000 0.753 39 G HN 0.558 nan 8.290 nan 0.000 0.526 40 L N 2.853 124.032 121.223 -0.073 0.000 2.699 40 L HA 0.185 4.525 4.340 0.000 0.000 0.283 40 L C 1.861 178.676 176.870 -0.092 0.000 1.166 40 L CA -0.339 54.439 54.840 -0.103 0.000 1.043 40 L CB 0.842 42.795 42.059 -0.176 0.000 1.369 40 L HN 0.174 nan 8.230 nan 0.000 0.462 41 V N 2.556 122.430 119.914 -0.067 0.000 3.440 41 V HA -0.177 3.943 4.120 0.000 0.000 0.274 41 V C 2.055 178.120 176.094 -0.048 0.000 1.207 41 V CA 1.325 63.596 62.300 -0.048 0.000 1.183 41 V CB -1.067 30.736 31.823 -0.034 0.000 0.837 41 V HN 0.766 nan 8.190 nan 0.000 0.532 42 R N -0.156 120.297 120.500 -0.079 0.000 2.335 42 R HA 0.259 4.599 4.340 0.000 0.000 0.210 42 R C 2.167 178.409 176.300 -0.097 0.000 0.892 42 R CA 0.787 56.839 56.100 -0.080 0.000 1.048 42 R CB 0.003 30.244 30.300 -0.098 0.000 1.067 42 R HN 0.410 nan 8.270 nan 0.000 0.524 43 A N 0.946 123.686 122.820 -0.133 0.000 1.902 43 A HA -0.128 4.192 4.320 0.000 0.000 0.217 43 A C 1.929 179.588 177.584 0.125 0.000 1.181 43 A CA 1.615 53.580 52.037 -0.120 0.000 0.623 43 A CB -0.741 18.173 19.000 -0.143 0.000 0.818 43 A HN 0.270 nan 8.150 nan 0.000 0.443 44 V N -2.750 117.231 119.914 0.111 0.000 3.284 44 V HA 0.017 4.137 4.120 0.000 0.000 0.273 44 V C 1.965 178.135 176.094 0.126 0.000 1.178 44 V CA 1.590 64.000 62.300 0.183 0.000 1.177 44 V CB -1.642 30.244 31.823 0.105 0.000 0.793 44 V HN 0.524 nan 8.190 nan 0.000 0.536 45 A N 0.677 123.539 122.820 0.070 0.000 1.911 45 A HA 0.421 4.741 4.320 0.000 0.000 0.212 45 A C 2.433 180.000 177.584 -0.028 0.000 1.189 45 A CA 1.157 53.206 52.037 0.020 0.000 0.639 45 A CB -0.897 18.100 19.000 -0.006 0.000 0.839 45 A HN 1.010 nan 8.150 nan 0.000 0.449 46 A N -0.688 122.121 122.820 -0.018 0.000 2.204 46 A HA -0.043 4.277 4.320 0.000 0.000 0.220 46 A C 1.699 179.197 177.584 -0.142 0.000 1.165 46 A CA 1.640 53.628 52.037 -0.082 0.000 0.671 46 A CB -0.427 18.576 19.000 0.004 0.000 0.792 46 A HN 0.385 nan 8.150 nan 0.000 0.473 47 L N -1.663 119.506 121.223 -0.090 0.000 2.463 47 L HA 0.131 4.471 4.340 0.000 0.000 0.219 47 L C 2.001 178.811 176.870 -0.101 0.000 1.088 47 L CA 1.215 55.984 54.840 -0.118 0.000 0.849 47 L CB -0.647 41.373 42.059 -0.064 0.000 1.012 47 L HN 0.325 nan 8.230 nan 0.000 0.468 48 E N 0.915 121.069 120.200 -0.076 0.000 2.136 48 E HA -0.214 4.136 4.350 0.000 0.000 0.202 48 E C -0.655 175.946 176.600 0.001 0.000 1.019 48 E CA 1.988 58.386 56.400 -0.003 0.000 0.819 48 E CB -1.022 28.720 29.700 0.070 0.000 0.739 48 E HN 0.311 nan 8.360 nan 0.000 0.458 49 P HA -0.169 nan 4.420 nan 0.000 0.216 49 P C 1.206 178.518 177.300 0.020 0.000 1.150 49 P CA 1.202 64.192 63.100 -0.184 0.000 0.837 49 P CB -0.079 31.269 31.700 -0.586 0.000 0.786 50 L N -1.120 120.063 121.223 -0.067 0.000 2.622 50 L HA 0.012 4.352 4.340 0.000 0.000 0.233 50 L C 2.215 179.112 176.870 0.045 0.000 1.156 50 L CA 0.717 55.530 54.840 -0.045 0.000 0.866 50 L CB -0.492 41.501 42.059 -0.109 0.000 0.980 50 L HN -0.094 nan 8.230 nan 0.000 0.448 51 R N -0.673 119.873 120.500 0.076 0.000 2.427 51 R HA 0.231 4.571 4.340 0.000 0.000 0.262 51 R C 1.236 177.610 176.300 0.124 0.000 0.943 51 R CA 0.327 56.486 56.100 0.097 0.000 1.081 51 R CB 0.479 30.830 30.300 0.085 0.000 1.166 51 R HN 0.142 nan 8.270 nan 0.000 0.534 52 A N 0.179 123.096 122.820 0.161 0.000 2.545 52 A HA 0.130 4.450 4.320 0.000 0.000 0.263 52 A C 1.189 178.880 177.584 0.177 0.000 1.202 52 A CA -0.120 52.011 52.037 0.156 0.000 0.959 52 A CB 0.591 19.711 19.000 0.199 0.000 1.124 52 A HN 0.142 nan 8.150 nan 0.000 0.543 53 V N -4.934 115.115 119.914 0.224 0.000 3.451 53 V HA 0.251 4.371 4.120 0.000 0.000 0.288 53 V C 0.370 176.679 176.094 0.359 0.000 1.502 53 V CA 0.674 63.212 62.300 0.396 0.000 1.026 53 V CB -0.004 32.046 31.823 0.379 0.000 0.840 53 V HN 0.278 nan 8.190 nan 0.000 0.437 54 D N 0.740 121.226 120.400 0.143 0.000 2.235 54 D HA -0.196 4.444 4.640 0.000 0.000 0.173 54 D C 1.004 177.385 176.300 0.134 0.000 1.522 54 D CA 1.678 55.754 54.000 0.126 0.000 1.559 54 D CB -1.666 39.215 40.800 0.135 0.000 1.362 54 D HN 1.034 nan 8.370 nan 0.000 0.511 55 A N 1.256 124.182 122.820 0.175 0.000 2.906 55 A HA 0.461 4.781 4.320 0.000 0.000 0.289 55 A C 1.371 179.045 177.584 0.151 0.000 1.675 55 A CA 0.024 52.194 52.037 0.220 0.000 1.372 55 A CB -0.536 18.727 19.000 0.440 0.000 1.091 55 A HN 0.380 nan 8.150 nan 0.000 0.579 56 L N 1.577 122.863 121.223 0.105 0.000 2.477 56 L HA 0.297 4.637 4.340 0.000 0.000 0.220 56 L C 1.362 178.273 176.870 0.068 0.000 1.106 56 L CA 1.172 56.054 54.840 0.070 0.000 0.851 56 L CB 0.372 42.468 42.059 0.060 0.000 0.994 56 L HN 0.620 nan 8.230 nan 0.000 0.462 57 G N -1.301 107.545 108.800 0.078 0.000 4.765 57 G HA2 0.126 4.086 3.960 0.000 0.000 0.276 57 G HA3 0.126 4.086 3.960 0.000 0.000 0.276 57 G C 0.945 175.857 174.900 0.020 0.000 0.986 57 G CA -0.392 44.738 45.100 0.050 0.000 0.755 57 G HN 0.037 nan 8.290 nan 0.000 0.391 58 R N -0.551 119.983 120.500 0.057 0.000 2.240 58 R HA 0.265 4.605 4.340 0.000 0.000 0.203 58 R C -0.336 175.642 176.300 -0.537 0.000 1.011 58 R CA 0.643 56.624 56.100 -0.199 0.000 1.007 58 R CB 0.110 30.290 30.300 -0.200 0.000 0.911 58 R HN 0.326 nan 8.270 nan 0.000 0.468 59 F N -0.809 119.062 119.950 -0.132 0.000 2.603 59 F HA 0.317 4.844 4.527 0.000 0.000 0.317 59 F C -0.360 175.366 175.800 -0.122 0.000 1.066 59 F CA -1.548 56.345 58.000 -0.179 0.000 0.941 59 F CB 1.195 40.022 39.000 -0.289 0.000 1.291 59 F HN -0.301 nan 8.300 nan 0.000 0.472 60 D N 1.827 122.276 120.400 0.083 0.000 2.460 60 D HA 0.419 5.059 4.640 0.000 0.000 0.232 60 D C -0.596 175.750 176.300 0.077 0.000 1.079 60 D CA -0.083 53.949 54.000 0.053 0.000 0.864 60 D CB 1.675 42.493 40.800 0.031 0.000 1.048 60 D HN 0.619 nan 8.370 nan 0.000 0.523 61 A N 3.221 126.065 122.820 0.041 0.000 2.437 61 A HA 0.054 4.374 4.320 0.000 0.000 0.303 61 A C -0.438 177.206 177.584 0.100 0.000 1.324 61 A CA -0.408 51.646 52.037 0.028 0.000 0.983 61 A CB -0.244 18.702 19.000 -0.090 0.000 1.142 61 A HN 0.487 nan 8.150 nan 0.000 0.541 62 Y N 5.000 125.335 120.300 0.058 0.000 2.627 62 Y HA 0.473 5.023 4.550 0.000 0.000 0.347 62 Y C -0.312 175.610 175.900 0.038 0.000 1.099 62 Y CA -1.194 56.952 58.100 0.077 0.000 1.408 62 Y CB -0.409 38.153 38.460 0.169 0.000 1.247 62 Y HN 0.530 nan 8.280 nan 0.000 0.506 63 I N 4.094 124.501 120.570 -0.272 0.000 2.577 63 I HA 0.420 4.590 4.170 0.000 0.000 0.305 63 I C -0.128 175.705 176.117 -0.473 0.000 0.986 63 I CA -0.728 60.340 61.300 -0.386 0.000 1.189 63 I CB 1.969 39.835 38.000 -0.223 0.000 1.355 63 I HN 0.340 nan 8.210 nan 0.000 0.476 64 T N 3.991 118.284 114.554 -0.435 0.000 3.355 64 T HA 0.262 4.612 4.350 0.000 0.000 0.324 64 T C -1.081 173.498 174.700 -0.202 0.000 0.932 64 T CA -0.282 61.619 62.100 -0.333 0.000 1.032 64 T CB 1.583 70.218 68.868 -0.389 0.000 1.027 64 T HN 0.318 nan 8.240 nan 0.000 0.456 65 V N 4.913 124.771 119.914 -0.094 0.000 2.547 65 V HA 0.825 4.945 4.120 0.000 0.000 0.299 65 V C -1.094 175.010 176.094 0.016 0.000 1.040 65 V CA -0.620 61.673 62.300 -0.012 0.000 0.913 65 V CB 1.498 33.374 31.823 0.088 0.000 0.992 65 V HN 0.832 nan 8.190 nan 0.000 0.449 66 R N 4.264 124.774 120.500 0.016 0.000 2.510 66 R HA 0.698 5.038 4.340 0.000 0.000 0.287 66 R C -0.417 175.902 176.300 0.032 0.000 1.084 66 R CA -0.170 55.946 56.100 0.027 0.000 0.934 66 R CB 1.924 32.224 30.300 -0.000 0.000 1.201 66 R HN 1.425 nan 8.270 nan 0.000 0.431 67 G N 1.155 109.984 108.800 0.047 0.000 2.885 67 G HA2 0.358 4.318 3.960 0.000 0.000 0.685 67 G HA3 0.358 4.318 3.960 0.000 0.000 0.685 67 G C 0.115 175.037 174.900 0.037 0.000 1.216 67 G CA -0.168 44.953 45.100 0.035 0.000 0.790 67 G HN 1.097 nan 8.290 nan 0.000 0.631 68 G N -0.036 108.781 108.800 0.028 0.000 2.475 68 G HA2 0.562 4.522 3.960 0.000 0.000 0.223 68 G HA3 0.562 4.522 3.960 0.000 0.000 0.223 68 G C 0.797 175.709 174.900 0.021 0.000 1.201 68 G CA 0.887 45.999 45.100 0.019 0.000 0.962 68 G HN 2.702 nan 8.290 nan 0.000 0.586 69 G N -0.978 107.825 108.800 0.006 0.000 2.482 69 G HA2 0.625 4.585 3.960 0.000 0.000 0.317 69 G HA3 0.625 4.585 3.960 0.000 0.000 0.317 69 G C 0.594 175.477 174.900 -0.027 0.000 1.241 69 G CA 0.520 45.616 45.100 -0.008 0.000 0.967 69 G HN 0.776 nan 8.290 nan 0.000 0.482 70 K N 0.542 120.918 120.400 -0.040 0.000 2.163 70 K HA -0.225 4.095 4.320 0.000 0.000 0.210 70 K C 2.567 179.001 176.600 -0.276 0.000 1.048 70 K CA 2.067 58.291 56.287 -0.106 0.000 0.928 70 K CB 0.003 32.406 32.500 -0.163 0.000 0.716 70 K HN 0.402 nan 8.250 nan 0.000 0.459 71 S N -0.548 115.017 115.700 -0.224 0.000 2.414 71 S HA -0.019 4.451 4.470 0.000 0.000 0.227 71 S C 1.935 176.434 174.600 -0.170 0.000 1.022 71 S CA 0.996 59.049 58.200 -0.245 0.000 0.958 71 S CB -0.099 62.998 63.200 -0.170 0.000 0.797 71 S HN 0.489 nan 8.310 nan 0.000 0.493 72 G N 0.644 109.382 108.800 -0.103 0.000 2.394 72 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 72 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 72 G C 1.385 176.255 174.900 -0.051 0.000 1.165 72 G CA 0.465 45.527 45.100 -0.063 0.000 0.784 72 G HN 0.564 nan 8.290 nan 0.000 0.535 73 Q N -0.088 119.696 119.800 -0.027 0.000 2.135 73 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 73 Q C 2.549 178.560 176.000 0.018 0.000 0.981 73 Q CA 1.086 56.912 55.803 0.039 0.000 0.856 73 Q CB -0.271 28.563 28.738 0.160 0.000 0.902 73 Q HN 0.533 nan 8.270 nan 0.000 0.425 74 I N 0.953 121.460 120.570 -0.105 0.000 2.264 74 I HA -0.282 3.888 4.170 0.000 0.000 0.248 74 I C 1.802 177.866 176.117 -0.088 0.000 1.111 74 I CA 1.026 62.238 61.300 -0.147 0.000 1.382 74 I CB -0.324 37.449 38.000 -0.379 0.000 1.060 74 I HN 0.196 nan 8.210 nan 0.000 0.418 75 D N 1.003 121.351 120.400 -0.087 0.000 2.117 75 D HA -0.126 4.514 4.640 0.000 0.000 0.198 75 D C 2.278 178.539 176.300 -0.065 0.000 0.982 75 D CA 1.549 55.506 54.000 -0.070 0.000 0.828 75 D CB 0.077 40.845 40.800 -0.052 0.000 0.967 75 D HN 0.347 nan 8.370 nan 0.000 0.464 76 A N 1.176 123.966 122.820 -0.049 0.000 1.877 76 A HA -0.150 4.170 4.320 0.000 0.000 0.216 76 A C 2.359 179.896 177.584 -0.077 0.000 1.186 76 A CA 0.919 52.925 52.037 -0.052 0.000 0.620 76 A CB -0.774 18.206 19.000 -0.033 0.000 0.822 76 A HN 0.194 nan 8.150 nan 0.000 0.443 77 I N -0.519 120.015 120.570 -0.060 0.000 2.335 77 I HA -0.283 3.887 4.170 0.000 0.000 0.251 77 I C 2.540 178.574 176.117 -0.140 0.000 1.129 77 I CA 1.834 63.084 61.300 -0.084 0.000 1.402 77 I CB -0.279 37.717 38.000 -0.008 0.000 1.069 77 I HN 0.389 nan 8.210 nan 0.000 0.424 78 K N 0.884 121.195 120.400 -0.149 0.000 2.025 78 K HA -0.164 4.156 4.320 0.000 0.000 0.207 78 K C 2.126 178.572 176.600 -0.256 0.000 1.049 78 K CA 1.157 57.297 56.287 -0.244 0.000 0.933 78 K CB 0.020 32.368 32.500 -0.254 0.000 0.714 78 K HN 0.169 nan 8.250 nan 0.000 0.438 79 L N 0.709 121.835 121.223 -0.163 0.000 2.376 79 L HA 0.006 4.346 4.340 0.000 0.000 0.219 79 L C 1.927 178.726 176.870 -0.118 0.000 1.133 79 L CA 1.525 56.300 54.840 -0.107 0.000 0.816 79 L CB -0.871 41.156 42.059 -0.053 0.000 0.933 79 L HN 0.357 nan 8.230 nan 0.000 0.449 80 G N -0.665 108.043 108.800 -0.154 0.000 2.459 80 G HA2 -0.081 3.879 3.960 0.000 0.000 0.213 80 G HA3 -0.081 3.879 3.960 0.000 0.000 0.213 80 G C 1.540 176.314 174.900 -0.210 0.000 1.155 80 G CA -0.009 44.976 45.100 -0.193 0.000 0.811 80 G HN 0.164 nan 8.290 nan 0.000 0.534 81 I N 2.218 122.662 120.570 -0.210 0.000 2.076 81 I HA -0.161 4.009 4.170 0.000 0.000 0.237 81 I C 3.208 179.215 176.117 -0.183 0.000 1.059 81 I CA 1.537 62.705 61.300 -0.221 0.000 1.317 81 I CB -1.343 36.508 38.000 -0.249 0.000 1.037 81 I HN 0.247 nan 8.210 nan 0.000 0.398 82 A N 0.276 123.002 122.820 -0.157 0.000 2.234 82 A HA -0.214 4.106 4.320 0.000 0.000 0.216 82 A C 2.369 179.935 177.584 -0.030 0.000 1.167 82 A CA 1.463 53.464 52.037 -0.060 0.000 0.698 82 A CB -0.828 18.184 19.000 0.020 0.000 0.779 82 A HN 0.471 nan 8.150 nan 0.000 0.475 83 R N -1.037 119.419 120.500 -0.074 0.000 2.240 83 R HA 0.217 4.557 4.340 0.000 0.000 0.203 83 R C 1.770 178.040 176.300 -0.049 0.000 1.011 83 R CA 1.168 57.232 56.100 -0.060 0.000 1.007 83 R CB -0.195 30.041 30.300 -0.107 0.000 0.911 83 R HN 0.364 nan 8.270 nan 0.000 0.468 84 A N 0.738 123.519 122.820 -0.064 0.000 1.920 84 A HA 0.070 4.390 4.320 0.000 0.000 0.209 84 A C 1.742 179.370 177.584 0.072 0.000 1.229 84 A CA 0.332 52.373 52.037 0.007 0.000 0.671 84 A CB -0.177 18.809 19.000 -0.023 0.000 0.886 84 A HN 0.340 nan 8.150 nan 0.000 0.461 85 L N -1.395 119.818 121.223 -0.017 0.000 2.622 85 L HA 0.165 4.505 4.340 0.000 0.000 0.233 85 L C 1.596 178.466 176.870 0.001 0.000 1.156 85 L CA 1.031 55.844 54.840 -0.045 0.000 0.866 85 L CB -0.785 41.145 42.059 -0.215 0.000 0.980 85 L HN 0.069 nan 8.230 nan 0.000 0.448 86 V N -0.738 119.207 119.914 0.051 0.000 3.174 86 V HA -0.068 4.052 4.120 0.000 0.000 0.254 86 V C 2.322 178.460 176.094 0.074 0.000 1.120 86 V CA 1.439 63.786 62.300 0.078 0.000 1.114 86 V CB 0.367 32.231 31.823 0.069 0.000 0.756 86 V HN 0.806 nan 8.190 nan 0.000 0.467 87 Q N -0.594 119.259 119.800 0.089 0.000 2.063 87 Q HA -0.094 4.246 4.340 0.000 0.000 0.194 87 Q C 0.756 176.783 176.000 0.046 0.000 0.974 87 Q CA 1.010 56.863 55.803 0.083 0.000 0.827 87 Q CB -0.177 28.652 28.738 0.152 0.000 0.902 87 Q HN 0.631 nan 8.270 nan 0.000 0.462 88 Y N 2.025 122.311 120.300 -0.023 0.000 3.040 88 Y HA 0.210 4.760 4.550 0.000 0.000 0.392 88 Y C -0.625 175.270 175.900 -0.009 0.000 1.105 88 Y CA 0.275 58.345 58.100 -0.050 0.000 1.950 88 Y CB -0.123 38.262 38.460 -0.126 0.000 2.014 88 Y HN 0.254 nan 8.280 nan 0.000 0.433 89 N N 0.233 118.962 118.700 0.049 0.000 3.997 89 N HA -0.072 4.668 4.740 0.000 0.000 0.114 89 N C -2.885 172.728 175.510 0.172 0.000 0.835 89 N CA 0.011 53.110 53.050 0.081 0.000 3.059 89 N CB -0.039 38.374 38.487 -0.123 0.000 1.323 89 N HN 0.091 nan 8.380 nan 0.000 0.806 90 P HA 0.053 nan 4.420 nan 0.000 0.279 90 P C -0.090 177.302 177.300 0.154 0.000 1.451 90 P CA 0.699 63.872 63.100 0.122 0.000 0.783 90 P CB 0.062 31.799 31.700 0.062 0.000 1.490 91 D N -1.575 118.982 120.400 0.261 0.000 2.417 91 D HA 0.011 4.651 4.640 0.000 0.000 0.207 91 D C 1.027 177.416 176.300 0.149 0.000 1.075 91 D CA 0.346 54.460 54.000 0.190 0.000 0.851 91 D CB -0.020 40.898 40.800 0.196 0.000 0.976 91 D HN 0.245 nan 8.370 nan 0.000 0.505 92 Y N 0.884 121.216 120.300 0.054 0.000 2.500 92 Y HA 0.112 4.662 4.550 0.000 0.000 0.270 92 Y C 2.211 178.139 175.900 0.046 0.000 1.134 92 Y CA -0.180 57.953 58.100 0.055 0.000 1.293 92 Y CB -0.016 38.486 38.460 0.070 0.000 1.063 92 Y HN -0.193 nan 8.280 nan 0.000 0.534 93 R N 1.525 122.137 120.500 0.187 0.000 2.226 93 R HA -0.188 4.152 4.340 0.000 0.000 0.246 93 R C 1.941 178.282 176.300 0.067 0.000 1.161 93 R CA 1.255 57.423 56.100 0.112 0.000 0.997 93 R CB -0.614 29.737 30.300 0.085 0.000 0.870 93 R HN 0.248 nan 8.270 nan 0.000 0.465 94 A N 0.142 122.988 122.820 0.043 0.000 2.168 94 A HA -0.096 4.224 4.320 0.000 0.000 0.215 94 A C 1.476 179.057 177.584 -0.006 0.000 1.152 94 A CA 1.478 53.517 52.037 0.005 0.000 0.716 94 A CB -0.201 18.785 19.000 -0.023 0.000 0.794 94 A HN 0.465 nan 8.150 nan 0.000 0.465 95 K N -1.597 118.814 120.400 0.017 0.000 2.380 95 K HA 0.330 4.650 4.320 0.000 0.000 0.198 95 K C 1.150 177.748 176.600 -0.004 0.000 1.070 95 K CA 0.147 56.431 56.287 -0.006 0.000 1.040 95 K CB -0.560 31.950 32.500 0.017 0.000 0.903 95 K HN 0.137 nan 8.250 nan 0.000 0.549 96 L N 2.022 123.279 121.223 0.057 0.000 1.961 96 L HA 0.014 4.354 4.340 0.000 0.000 0.210 96 L C 2.311 179.195 176.870 0.024 0.000 1.072 96 L CA 1.980 56.871 54.840 0.084 0.000 0.749 96 L CB -0.621 41.498 42.059 0.101 0.000 0.889 96 L HN 0.333 nan 8.230 nan 0.000 0.432 97 K N -0.831 119.576 120.400 0.012 0.000 2.002 97 K HA -0.136 4.184 4.320 0.000 0.000 0.209 97 K C -0.234 176.338 176.600 -0.046 0.000 1.048 97 K CA 1.651 57.934 56.287 -0.006 0.000 0.930 97 K CB -1.189 31.311 32.500 -0.001 0.000 0.714 97 K HN 0.272 nan 8.250 nan 0.000 0.438 98 P HA -0.193 nan 4.420 nan 0.000 0.210 98 P C 0.790 177.997 177.300 -0.154 0.000 1.185 98 P CA 0.777 63.826 63.100 -0.085 0.000 0.924 98 P CB 0.019 31.676 31.700 -0.071 0.000 0.786 99 L N 0.668 121.751 121.223 -0.234 0.000 2.974 99 L HA 0.162 4.502 4.340 0.000 0.000 0.250 99 L C 0.465 176.938 176.870 -0.661 0.000 1.376 99 L CA 0.218 54.781 54.840 -0.462 0.000 1.170 99 L CB -2.084 39.638 42.059 -0.562 0.000 1.577 99 L HN 0.084 nan 8.230 nan 0.000 0.429 100 G N 1.148 109.764 108.800 -0.307 0.000 2.465 100 G HA2 -0.302 3.658 3.960 0.000 0.000 0.310 100 G HA3 -0.302 3.658 3.960 0.000 0.000 0.310 100 G C 0.425 175.309 174.900 -0.027 0.000 0.299 100 G CA 0.337 45.349 45.100 -0.148 0.000 1.113 100 G HN 0.681 nan 8.290 nan 0.000 0.469 101 F N 1.295 121.244 119.950 -0.002 0.000 2.815 101 F HA 0.395 4.922 4.527 0.000 0.000 0.335 101 F C 0.548 176.341 175.800 -0.011 0.000 1.179 101 F CA -0.657 57.338 58.000 -0.008 0.000 1.204 101 F CB 0.754 39.751 39.000 -0.005 0.000 1.050 101 F HN 0.296 nan 8.300 nan 0.000 0.510 102 L N 0.857 122.178 121.223 0.165 0.000 2.562 102 L HA 0.614 4.955 4.340 0.000 0.000 0.266 102 L C -1.425 175.480 176.870 0.057 0.000 0.949 102 L CA 0.171 55.063 54.840 0.087 0.000 0.879 102 L CB 2.115 44.217 42.059 0.072 0.000 1.278 102 L HN 0.011 nan 8.230 nan 0.000 0.404 103 T N 3.180 117.757 114.554 0.039 0.000 3.410 103 T HA 0.039 4.389 4.350 0.000 0.000 0.441 103 T C 0.315 175.026 174.700 0.018 0.000 1.360 103 T CA -0.864 61.252 62.100 0.026 0.000 1.044 103 T CB 0.828 69.712 68.868 0.027 0.000 1.479 103 T HN 0.630 nan 8.240 nan 0.000 0.434 104 R N 1.068 121.574 120.500 0.011 0.000 2.372 104 R HA -0.111 4.229 4.340 0.000 0.000 0.254 104 R C -0.041 176.262 176.300 0.004 0.000 1.202 104 R CA 1.010 57.113 56.100 0.005 0.000 1.042 104 R CB -0.845 29.458 30.300 0.004 0.000 0.863 104 R HN 0.768 nan 8.270 nan 0.000 0.488 105 D N -1.066 119.343 120.400 0.015 0.000 5.608 105 D HA -0.203 4.437 4.640 0.000 0.000 0.192 105 D C 0.539 176.842 176.300 0.005 0.000 0.974 105 D CA 1.096 55.102 54.000 0.009 0.000 1.048 105 D CB -0.037 40.767 40.800 0.007 0.000 1.155 105 D HN 0.307 nan 8.370 nan 0.000 0.650 106 A N 4.128 126.951 122.820 0.005 0.000 2.251 106 A HA -0.009 4.311 4.320 0.000 0.000 0.209 106 A C 0.930 178.515 177.584 0.002 0.000 1.187 106 A CA 0.151 52.190 52.037 0.003 0.000 0.823 106 A CB 0.225 19.227 19.000 0.004 0.000 0.846 106 A HN 0.467 nan 8.150 nan 0.000 0.486 107 R N 0.423 120.924 120.500 0.001 0.000 2.446 107 R HA 0.312 4.652 4.340 0.000 0.000 0.325 107 R C -0.523 175.776 176.300 -0.002 0.000 0.997 107 R CA 0.373 56.473 56.100 -0.000 0.000 1.010 107 R CB 0.092 30.392 30.300 -0.000 0.000 0.946 107 R HN 0.285 nan 8.270 nan 0.000 0.422 108 V N -0.689 119.224 119.914 -0.002 0.000 2.971 108 V HA 0.331 4.451 4.120 0.000 0.000 0.309 108 V C 0.158 176.250 176.094 -0.002 0.000 1.130 108 V CA -1.361 60.937 62.300 -0.003 0.000 0.964 108 V CB 1.872 33.694 31.823 -0.002 0.000 1.029 108 V HN 0.356 nan 8.190 nan 0.000 0.427 109 V N 3.723 123.635 119.914 -0.003 0.000 2.583 109 V HA 0.053 4.173 4.120 0.000 0.000 0.302 109 V C 0.829 176.921 176.094 -0.002 0.000 1.033 109 V CA 1.001 63.300 62.300 -0.001 0.000 1.194 109 V CB 0.059 31.881 31.823 -0.001 0.000 0.879 109 V HN 1.191 nan 8.190 nan 0.000 0.482 110 E N 6.967 127.167 120.200 -0.001 0.000 2.248 110 E HA 0.431 4.781 4.350 0.000 0.000 0.272 110 E C 0.282 176.879 176.600 -0.004 0.000 1.008 110 E CA -1.032 55.366 56.400 -0.003 0.000 0.856 110 E CB 1.083 30.783 29.700 -0.001 0.000 1.120 110 E HN 0.584 nan 8.360 nan 0.000 0.397 111 R N 1.959 122.452 120.500 -0.011 0.000 2.619 111 R HA -0.086 4.254 4.340 0.000 0.000 0.268 111 R C -0.281 176.011 176.300 -0.014 0.000 0.990 111 R CA 0.281 56.369 56.100 -0.020 0.000 1.092 111 R CB 0.550 30.829 30.300 -0.035 0.000 0.935 111 R HN 0.629 nan 8.270 nan 0.000 0.415 112 K N 3.812 124.204 120.400 -0.014 0.000 2.276 112 K HA 0.095 4.415 4.320 0.000 0.000 0.285 112 K C -0.709 175.885 176.600 -0.010 0.000 1.062 112 K CA -0.467 55.821 56.287 0.001 0.000 0.918 112 K CB 0.742 33.249 32.500 0.012 0.000 1.055 112 K HN 0.347 nan 8.250 nan 0.000 0.477 113 K N 2.812 123.224 120.400 0.020 0.000 2.102 113 K HA 0.134 4.454 4.320 0.000 0.000 0.244 113 K C -0.513 176.182 176.600 0.157 0.000 1.021 113 K CA -0.204 56.117 56.287 0.057 0.000 0.913 113 K CB 0.267 32.847 32.500 0.133 0.000 1.062 113 K HN 0.448 nan 8.250 nan 0.000 0.485 114 Y N -1.435 118.843 120.300 -0.036 0.000 2.319 114 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 114 Y C 1.168 177.025 175.900 -0.072 0.000 1.133 114 Y CA -0.885 57.186 58.100 -0.048 0.000 1.265 114 Y CB 0.479 38.916 38.460 -0.038 0.000 1.218 114 Y HN 0.718 nan 8.280 nan 0.000 0.508 115 G N 2.748 111.558 108.800 0.016 0.000 2.176 115 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 115 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 115 G C -0.302 174.514 174.900 -0.140 0.000 1.024 115 G CA -0.214 44.813 45.100 -0.122 0.000 0.755 115 G HN 0.565 nan 8.290 nan 0.000 0.507 116 K N 0.077 120.414 120.400 -0.105 0.000 3.050 116 K HA 0.230 4.550 4.320 0.000 0.000 0.185 116 K C 1.055 177.645 176.600 -0.018 0.000 1.147 116 K CA -0.610 55.638 56.287 -0.066 0.000 0.916 116 K CB 0.114 32.623 32.500 0.015 0.000 1.119 116 K HN 0.313 nan 8.250 nan 0.000 0.605 117 H N 1.524 120.610 119.070 0.028 0.000 2.298 117 H HA -0.253 4.303 4.556 0.000 0.000 0.259 117 H C 0.068 175.408 175.328 0.021 0.000 1.172 117 H CA 1.875 57.937 56.048 0.023 0.000 1.195 117 H CB 0.122 29.895 29.762 0.018 0.000 1.480 117 H HN 0.289 nan 8.280 nan 0.000 0.527 118 K N -0.703 119.788 120.400 0.151 0.000 3.271 118 K HA 0.465 4.785 4.320 0.000 0.000 0.192 118 K C 0.537 177.170 176.600 0.055 0.000 1.108 118 K CA 0.459 56.797 56.287 0.085 0.000 0.902 118 K CB 1.283 33.825 32.500 0.071 0.000 0.889 118 K HN 0.356 nan 8.250 nan 0.000 0.520 119 A N 0.609 123.458 122.820 0.048 0.000 4.284 119 A HA -0.323 3.997 4.320 0.000 0.000 0.264 119 A C 1.422 179.027 177.584 0.035 0.000 0.856 119 A CA 2.176 54.234 52.037 0.034 0.000 1.165 119 A CB -0.926 18.087 19.000 0.022 0.000 1.059 119 A HN 0.576 nan 8.150 nan 0.000 0.803 120 R N -3.157 117.368 120.500 0.041 0.000 2.773 120 R HA 0.120 4.460 4.340 0.000 0.000 0.196 120 R C 0.680 177.008 176.300 0.047 0.000 0.938 120 R CA -0.154 55.967 56.100 0.037 0.000 1.265 120 R CB 0.152 30.470 30.300 0.029 0.000 1.668 120 R HN 0.263 nan 8.270 nan 0.000 0.583 121 R N 3.026 123.566 120.500 0.067 0.000 2.435 121 R HA 0.211 4.552 4.340 0.000 0.000 0.325 121 R C -0.921 175.454 176.300 0.125 0.000 1.149 121 R CA 0.157 56.313 56.100 0.093 0.000 0.995 121 R CB -0.205 30.159 30.300 0.107 0.000 1.008 121 R HN 0.169 nan 8.270 nan 0.000 0.470 122 A N 7.766 130.637 122.820 0.085 0.000 2.388 122 A HA 0.404 4.724 4.320 0.000 0.000 0.257 122 A C -1.830 175.835 177.584 0.135 0.000 1.095 122 A CA -1.258 50.813 52.037 0.056 0.000 0.791 122 A CB 0.008 19.014 19.000 0.010 0.000 1.029 122 A HN 0.603 nan 8.150 nan 0.000 0.489 123 P HA -0.089 nan 4.420 nan 0.000 0.269 123 P C 0.583 177.989 177.300 0.176 0.000 1.205 123 P CA -0.022 63.220 63.100 0.238 0.000 0.780 123 P CB 0.496 32.255 31.700 0.099 0.000 0.858 124 Q N 0.515 120.423 119.800 0.179 0.000 2.103 124 Q HA -0.214 4.126 4.340 0.000 0.000 0.213 124 Q C 0.438 176.579 176.000 0.234 0.000 1.008 124 Q CA 1.629 57.523 55.803 0.151 0.000 0.879 124 Q CB -0.556 28.245 28.738 0.106 0.000 0.946 124 Q HN 0.677 nan 8.270 nan 0.000 0.413 125 Y N -2.477 117.842 120.300 0.032 0.000 2.538 125 Y HA -0.281 4.269 4.550 0.000 0.000 0.021 125 Y C 0.102 176.010 175.900 0.013 0.000 1.737 125 Y CA 0.102 58.212 58.100 0.017 0.000 1.398 125 Y CB -0.819 37.649 38.460 0.014 0.000 2.045 125 Y HN 0.169 nan 8.280 nan 0.000 0.258 126 S N 3.051 118.888 115.700 0.228 0.000 3.171 126 S HA 0.107 4.577 4.470 0.000 0.000 0.258 126 S C 0.913 175.390 174.600 -0.205 0.000 1.083 126 S CA 0.305 58.477 58.200 -0.047 0.000 0.801 126 S CB 0.701 63.927 63.200 0.044 0.000 0.831 126 S HN 0.686 nan 8.310 nan 0.000 0.462 127 K N 0.367 120.737 120.400 -0.050 0.000 6.211 127 K HA -0.243 4.077 4.320 0.000 0.000 0.464 127 K C 0.360 176.956 176.600 -0.006 0.000 0.365 127 K CA 1.700 57.969 56.287 -0.031 0.000 1.948 127 K CB -0.930 31.414 32.500 -0.261 0.000 0.668 127 K HN 0.412 nan 8.250 nan 0.000 0.711 128 R N 0.000 120.475 120.500 -0.042 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 128 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535