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 1z6o_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADTcYNDVAL DCGITSNSLA LPRcNAVYGE YGSHGNVATE LQAYAKLHLE DATA SEQUENCE RSYDYLLSAA YFNNYQTNRA GFSKLFKKLS DEAWSKTIDI IKHVTKRGDK DATA SEQUENCE MNFDQHSTMK TERKNYTAEN HELEALAKAL DTQKELAERA FYIHREATRN DATA SEQUENCE SQHLHDPEIA QYLEEEFIED HAEKIRTLAG HTSDLKKFIT ANNGHDLSLA DATA SEQUENCE LYVFDEYLQK TV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 D N 2.760 123.179 120.400 0.032 0.000 2.351 2 D HA 0.504 5.144 4.640 -0.000 0.000 0.251 2 D C 0.639 176.966 176.300 0.044 0.000 1.137 2 D CA 1.124 55.144 54.000 0.034 0.000 0.879 2 D CB 1.597 42.412 40.800 0.026 0.000 1.181 2 D HN 0.738 nan 8.370 nan 0.000 0.448 3 T N -1.834 112.753 114.554 0.055 0.000 2.901 3 T HA 0.168 4.518 4.350 -0.000 0.000 0.293 3 T C 1.120 175.865 174.700 0.074 0.000 1.084 3 T CA -0.828 61.313 62.100 0.070 0.000 1.008 3 T CB 1.243 70.167 68.868 0.093 0.000 1.170 3 T HN 0.478 nan 8.240 nan 0.000 0.509 4 c N 0.674 119.323 118.600 0.081 0.000 2.440 4 c HA -0.023 4.547 4.570 -0.000 0.000 0.278 4 c C 2.178 176.328 174.090 0.101 0.000 1.295 4 c CA 0.973 57.346 56.329 0.073 0.000 1.738 4 c CB -1.824 40.726 42.510 0.066 0.000 1.987 4 c HN 0.862 nan 8.230 nan 0.000 0.492 5 Y N 2.303 122.602 120.300 -0.001 0.000 2.181 5 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 5 Y C 2.339 178.239 175.900 -0.001 0.000 1.146 5 Y CA 2.494 60.593 58.100 -0.002 0.000 1.164 5 Y CB -0.744 37.714 38.460 -0.003 0.000 0.982 5 Y HN 0.499 nan 8.280 nan 0.000 0.515 6 N N 0.019 118.771 118.700 0.087 0.000 2.188 6 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 6 N C 1.343 176.821 175.510 -0.054 0.000 1.018 6 N CA 1.748 54.793 53.050 -0.007 0.000 0.858 6 N CB -0.330 38.186 38.487 0.049 0.000 0.989 6 N HN 0.294 nan 8.380 nan 0.000 0.426 7 D N -0.582 119.804 120.400 -0.024 0.000 2.117 7 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 7 D C 1.973 178.236 176.300 -0.062 0.000 0.987 7 D CA 0.704 54.687 54.000 -0.030 0.000 0.829 7 D CB -0.332 40.463 40.800 -0.007 0.000 0.961 7 D HN 0.097 nan 8.370 nan 0.000 0.460 8 V N 1.263 121.121 119.914 -0.093 0.000 2.295 8 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 8 V C 2.508 178.503 176.094 -0.166 0.000 1.049 8 V CA 1.764 63.991 62.300 -0.122 0.000 1.024 8 V CB -0.786 30.952 31.823 -0.140 0.000 0.648 8 V HN 0.186 nan 8.190 nan 0.000 0.447 9 A N -0.250 122.418 122.820 -0.253 0.000 1.908 9 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 9 A C 2.219 179.729 177.584 -0.122 0.000 1.181 9 A CA 1.966 53.866 52.037 -0.228 0.000 0.627 9 A CB -0.525 18.311 19.000 -0.274 0.000 0.818 9 A HN 0.503 nan 8.150 nan 0.000 0.445 10 L N -0.766 120.401 121.223 -0.093 0.000 1.988 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 10 L C 2.127 178.968 176.870 -0.048 0.000 1.071 10 L CA 1.550 56.356 54.840 -0.057 0.000 0.744 10 L CB -0.677 41.358 42.059 -0.040 0.000 0.893 10 L HN 0.315 nan 8.230 nan 0.000 0.433 11 D N -0.562 119.809 120.400 -0.048 0.000 2.219 11 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 11 D C 1.810 178.087 176.300 -0.039 0.000 0.970 11 D CA 1.043 55.020 54.000 -0.037 0.000 0.851 11 D CB -0.009 40.772 40.800 -0.031 0.000 0.943 11 D HN 0.383 nan 8.370 nan 0.000 0.488 12 C N 1.312 120.581 119.300 -0.052 0.000 2.578 12 C HA 0.317 4.777 4.460 -0.000 0.000 0.285 12 C C 1.393 176.358 174.990 -0.043 0.000 1.297 12 C CA -0.748 58.241 59.018 -0.048 0.000 1.690 12 C CB -1.089 26.615 27.740 -0.060 0.000 1.773 12 C HN 0.119 nan 8.230 nan 0.000 0.594 13 G N 0.214 108.990 108.800 -0.040 0.000 2.444 13 G HA2 0.423 4.383 3.960 -0.000 0.000 0.268 13 G HA3 0.423 4.383 3.960 -0.000 0.000 0.268 13 G C 0.874 175.760 174.900 -0.024 0.000 1.203 13 G CA -0.377 44.704 45.100 -0.033 0.000 0.835 13 G HN 0.127 nan 8.290 nan 0.000 0.543 14 I N 1.599 122.157 120.570 -0.019 0.000 2.502 14 I HA -0.161 4.009 4.170 -0.000 0.000 0.258 14 I C 2.637 178.746 176.117 -0.013 0.000 1.172 14 I CA 1.230 62.522 61.300 -0.015 0.000 1.430 14 I CB -1.262 36.731 38.000 -0.012 0.000 1.086 14 I HN 0.412 nan 8.210 nan 0.000 0.440 15 T N -0.078 114.468 114.554 -0.014 0.000 2.904 15 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 15 T C 1.238 175.931 174.700 -0.012 0.000 1.059 15 T CA 0.673 62.765 62.100 -0.012 0.000 1.137 15 T CB -0.083 68.777 68.868 -0.013 0.000 0.879 15 T HN 0.301 nan 8.240 nan 0.000 0.467 16 S N 1.089 116.780 115.700 -0.015 0.000 2.603 16 S HA 0.182 4.652 4.470 -0.000 0.000 0.268 16 S C 0.552 175.144 174.600 -0.012 0.000 1.317 16 S CA -0.659 57.533 58.200 -0.014 0.000 1.012 16 S CB 0.237 63.426 63.200 -0.018 0.000 0.926 16 S HN 0.290 nan 8.310 nan 0.000 0.539 17 N N 1.150 119.843 118.700 -0.011 0.000 2.307 17 N HA 0.181 4.921 4.740 -0.000 0.000 0.248 17 N C -1.076 174.430 175.510 -0.008 0.000 1.322 17 N CA -0.065 52.980 53.050 -0.009 0.000 0.861 17 N CB 0.870 39.353 38.487 -0.007 0.000 1.303 17 N HN 0.609 nan 8.380 nan 0.000 0.498 18 S N -0.425 115.270 115.700 -0.010 0.000 2.656 18 S HA 0.675 5.145 4.470 -0.000 0.000 0.273 18 S C -1.179 173.415 174.600 -0.011 0.000 1.168 18 S CA -0.704 57.491 58.200 -0.009 0.000 0.817 18 S CB 2.356 65.552 63.200 -0.007 0.000 1.146 18 S HN -0.029 nan 8.310 nan 0.000 0.475 19 L N 0.913 122.130 121.223 -0.010 0.000 2.448 19 L HA 0.710 5.050 4.340 -0.000 0.000 0.257 19 L C 0.821 177.686 176.870 -0.008 0.000 1.504 19 L CA 0.163 54.996 54.840 -0.011 0.000 0.852 19 L CB 0.438 42.490 42.059 -0.011 0.000 1.051 19 L HN 1.026 nan 8.230 nan 0.000 0.518 20 A N 1.987 124.803 122.820 -0.007 0.000 1.873 20 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 20 A C 1.236 178.819 177.584 -0.002 0.000 1.186 20 A CA 1.147 53.182 52.037 -0.004 0.000 0.616 20 A CB -0.424 18.573 19.000 -0.004 0.000 0.823 20 A HN 0.603 nan 8.150 nan 0.000 0.442 21 L N -0.964 120.257 121.223 -0.004 0.000 3.762 21 L HA -0.166 4.174 4.340 -0.000 0.000 0.460 21 L C -1.356 175.518 176.870 0.006 0.000 1.255 21 L CA -0.011 54.829 54.840 -0.000 0.000 0.783 21 L CB -1.694 40.365 42.059 -0.000 0.000 1.600 21 L HN 0.386 nan 8.230 nan 0.000 0.862 22 P HA -0.177 nan 4.420 nan 0.000 0.219 22 P C 1.284 178.594 177.300 0.017 0.000 1.146 22 P CA 1.348 64.454 63.100 0.010 0.000 0.808 22 P CB 0.145 31.849 31.700 0.007 0.000 0.779 23 R N -1.134 119.378 120.500 0.020 0.000 2.310 23 R HA 0.112 4.452 4.340 -0.000 0.000 0.202 23 R C 0.543 176.863 176.300 0.034 0.000 0.933 23 R CA 0.157 56.276 56.100 0.031 0.000 1.054 23 R CB -1.072 29.250 30.300 0.036 0.000 0.985 23 R HN 0.161 nan 8.270 nan 0.000 0.489 24 c N 2.334 120.950 118.600 0.027 0.000 2.484 24 c HA 0.333 4.903 4.570 -0.000 0.000 0.494 24 c C 0.048 174.152 174.090 0.022 0.000 1.052 24 c CA -0.899 55.446 56.329 0.026 0.000 1.307 24 c CB -2.302 40.220 42.510 0.020 0.000 1.464 24 c HN 0.579 nan 8.230 nan 0.000 0.564 25 N N -0.326 118.391 118.700 0.029 0.000 3.157 25 N HA 0.582 5.322 4.740 -0.000 0.000 0.291 25 N C -0.011 175.522 175.510 0.038 0.000 1.515 25 N CA -0.767 52.299 53.050 0.027 0.000 0.807 25 N CB 1.572 40.075 38.487 0.027 0.000 1.672 25 N HN 0.098 nan 8.380 nan 0.000 0.592 26 A N 0.141 122.982 122.820 0.035 0.000 2.337 26 A HA 0.290 4.610 4.320 -0.000 0.000 0.227 26 A C 0.166 177.824 177.584 0.123 0.000 1.259 26 A CA -0.207 51.866 52.037 0.060 0.000 0.870 26 A CB -0.510 18.497 19.000 0.011 0.000 0.927 26 A HN 0.340 nan 8.150 nan 0.000 0.497 27 V N 1.467 121.441 119.914 0.101 0.000 2.508 27 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 27 V C -0.173 176.037 176.094 0.192 0.000 1.041 27 V CA 0.185 62.544 62.300 0.098 0.000 1.016 27 V CB -0.633 31.241 31.823 0.085 0.000 0.984 27 V HN 0.565 nan 8.190 nan 0.000 0.478 28 Y N 0.963 121.283 120.300 0.034 0.000 2.655 28 Y HA 0.733 5.283 4.550 -0.000 0.000 0.336 28 Y C 0.721 176.667 175.900 0.077 0.000 1.154 28 Y CA -0.799 57.325 58.100 0.039 0.000 1.055 28 Y CB 1.431 39.895 38.460 0.007 0.000 1.295 28 Y HN 0.794 nan 8.280 nan 0.000 0.465 29 G N 0.889 109.797 108.800 0.179 0.000 2.203 29 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 29 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 29 G C 0.081 175.034 174.900 0.088 0.000 1.012 29 G CA 0.643 45.804 45.100 0.102 0.000 0.749 29 G HN 1.058 nan 8.290 nan 0.000 0.512 30 E N -3.030 117.231 120.200 0.102 0.000 2.539 30 E HA -0.308 4.042 4.350 -0.000 0.000 0.253 30 E C 0.375 177.012 176.600 0.063 0.000 1.145 30 E CA 0.684 57.142 56.400 0.097 0.000 0.738 30 E CB -1.375 28.440 29.700 0.191 0.000 1.308 30 E HN 0.929 nan 8.360 nan 0.000 0.409 31 Y N 0.779 121.023 120.300 -0.093 0.000 2.721 31 Y HA 0.121 4.671 4.550 -0.000 0.000 0.329 31 Y C 1.549 177.399 175.900 -0.083 0.000 1.211 31 Y CA 1.985 60.013 58.100 -0.120 0.000 1.512 31 Y CB 0.457 38.790 38.460 -0.212 0.000 1.249 31 Y HN 0.260 nan 8.280 nan 0.000 0.549 32 G N 2.769 111.226 108.800 -0.571 0.000 2.225 32 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.254 32 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.254 32 G C 1.224 175.987 174.900 -0.228 0.000 0.988 32 G CA 0.645 45.502 45.100 -0.405 0.000 0.625 32 G HN 0.647 nan 8.290 nan 0.000 0.527 33 S N -0.187 115.391 115.700 -0.203 0.000 2.421 33 S HA 0.205 4.675 4.470 -0.000 0.000 0.224 33 S C 0.820 175.167 174.600 -0.421 0.000 1.035 33 S CA 0.617 58.638 58.200 -0.298 0.000 0.953 33 S CB 0.015 63.010 63.200 -0.341 0.000 0.810 33 S HN 0.701 nan 8.310 nan 0.000 0.497 34 H N -0.038 118.996 119.070 -0.059 0.000 2.622 34 H HA 0.533 5.089 4.556 0.000 0.000 0.363 34 H C 0.795 176.088 175.328 -0.058 0.000 1.151 34 H CA 0.139 56.170 56.048 -0.029 0.000 1.184 34 H CB 1.150 30.926 29.762 0.024 0.000 1.643 34 H HN 0.434 nan 8.280 nan 0.000 0.531 35 G N 1.864 110.714 108.800 0.084 0.000 2.750 35 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.228 35 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.228 35 G C 0.245 175.118 174.900 -0.046 0.000 1.367 35 G CA -0.134 44.970 45.100 0.007 0.000 0.871 35 G HN 0.685 nan 8.290 nan 0.000 0.560 36 N N -0.387 118.277 118.700 -0.060 0.000 2.204 36 N HA 0.134 4.874 4.740 -0.000 0.000 0.219 36 N C 1.967 177.423 175.510 -0.089 0.000 1.151 36 N CA 0.651 53.667 53.050 -0.057 0.000 0.867 36 N CB 1.110 39.595 38.487 -0.002 0.000 1.043 36 N HN 0.544 nan 8.380 nan 0.000 0.516 37 V N 1.328 121.161 119.914 -0.134 0.000 2.332 37 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 37 V C 2.206 178.210 176.094 -0.150 0.000 1.055 37 V CA 2.313 64.532 62.300 -0.134 0.000 1.038 37 V CB -0.441 31.306 31.823 -0.127 0.000 0.651 37 V HN 0.300 nan 8.190 nan 0.000 0.450 38 A N 0.020 122.642 122.820 -0.330 0.000 1.877 38 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 38 A C 2.474 179.993 177.584 -0.109 0.000 1.186 38 A CA 2.807 54.636 52.037 -0.346 0.000 0.620 38 A CB -1.226 17.397 19.000 -0.628 0.000 0.822 38 A HN 0.742 nan 8.150 nan 0.000 0.443 39 T N -2.576 111.921 114.554 -0.095 0.000 2.904 39 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 39 T C 1.560 176.264 174.700 0.007 0.000 1.059 39 T CA 1.277 63.355 62.100 -0.037 0.000 1.137 39 T CB -0.249 68.603 68.868 -0.026 0.000 0.879 39 T HN 0.396 nan 8.240 nan 0.000 0.467 40 E N 1.021 121.232 120.200 0.017 0.000 2.110 40 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 40 E C 2.111 178.754 176.600 0.072 0.000 0.988 40 E CA 0.596 57.032 56.400 0.060 0.000 0.804 40 E CB -0.468 29.272 29.700 0.067 0.000 0.745 40 E HN 0.392 nan 8.360 nan 0.000 0.458 41 L N 1.436 122.701 121.223 0.069 0.000 2.093 41 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 41 L C 2.212 179.162 176.870 0.132 0.000 1.085 41 L CA 1.681 56.600 54.840 0.132 0.000 0.755 41 L CB -0.339 41.825 42.059 0.173 0.000 0.904 41 L HN 0.060 nan 8.230 nan 0.000 0.435 42 Q N -0.946 118.890 119.800 0.061 0.000 2.084 42 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 42 Q C 2.222 178.226 176.000 0.008 0.000 0.978 42 Q CA 1.598 57.396 55.803 -0.009 0.000 0.844 42 Q CB -0.382 28.319 28.738 -0.062 0.000 0.898 42 Q HN 0.659 nan 8.270 nan 0.000 0.426 43 A N -0.096 122.755 122.820 0.051 0.000 2.067 43 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 43 A C 1.767 179.459 177.584 0.180 0.000 1.158 43 A CA 0.942 53.027 52.037 0.080 0.000 0.661 43 A CB -0.545 18.507 19.000 0.087 0.000 0.801 43 A HN 0.431 nan 8.150 nan 0.000 0.452 44 Y N 0.434 120.761 120.300 0.044 0.000 2.263 44 Y HA 0.042 4.592 4.550 -0.000 0.000 0.292 44 Y C 2.618 178.626 175.900 0.181 0.000 1.130 44 Y CA 0.455 58.609 58.100 0.090 0.000 1.179 44 Y CB -0.650 37.830 38.460 0.033 0.000 0.998 44 Y HN 0.313 nan 8.280 nan 0.000 0.532 45 A N 0.094 123.000 122.820 0.144 0.000 1.898 45 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 45 A C 2.346 179.983 177.584 0.089 0.000 1.181 45 A CA 1.816 53.881 52.037 0.048 0.000 0.620 45 A CB -0.675 18.307 19.000 -0.030 0.000 0.819 45 A HN 0.441 nan 8.150 nan 0.000 0.442 46 K N -0.696 119.753 120.400 0.081 0.000 2.097 46 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 46 K C 1.892 178.560 176.600 0.114 0.000 1.049 46 K CA 1.509 57.863 56.287 0.112 0.000 0.933 46 K CB -0.271 32.276 32.500 0.077 0.000 0.717 46 K HN 0.334 nan 8.250 nan 0.000 0.442 47 L N 0.986 122.268 121.223 0.099 0.000 2.056 47 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 47 L C 1.775 178.620 176.870 -0.042 0.000 1.078 47 L CA 1.938 56.798 54.840 0.032 0.000 0.749 47 L CB -0.611 41.475 42.059 0.046 0.000 0.901 47 L HN 0.254 nan 8.230 nan 0.000 0.433 48 H N -1.548 117.485 119.070 -0.060 0.000 2.387 48 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 48 H C 1.893 177.241 175.328 0.033 0.000 1.090 48 H CA 1.852 57.875 56.048 -0.041 0.000 1.332 48 H CB -0.169 29.546 29.762 -0.078 0.000 1.386 48 H HN 0.310 nan 8.280 nan 0.000 0.516 49 L N 1.149 122.488 121.223 0.193 0.000 2.017 49 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 49 L C 1.783 178.795 176.870 0.237 0.000 1.073 49 L CA 1.795 56.782 54.840 0.245 0.000 0.745 49 L CB -0.469 41.754 42.059 0.274 0.000 0.894 49 L HN 0.260 nan 8.230 nan 0.000 0.432 50 E N -0.940 119.346 120.200 0.143 0.000 2.051 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 50 E C 2.184 178.747 176.600 -0.060 0.000 0.991 50 E CA 0.973 57.420 56.400 0.079 0.000 0.799 50 E CB -0.142 29.578 29.700 0.032 0.000 0.748 50 E HN 0.328 nan 8.360 nan 0.000 0.449 51 R N 0.646 121.046 120.500 -0.167 0.000 2.115 51 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 51 R C 2.591 178.618 176.300 -0.455 0.000 1.111 51 R CA 1.398 57.211 56.100 -0.479 0.000 0.976 51 R CB -0.913 29.090 30.300 -0.494 0.000 0.870 51 R HN 0.261 nan 8.270 nan 0.000 0.445 52 S N -0.265 115.382 115.700 -0.088 0.000 2.370 52 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 52 S C 2.063 176.590 174.600 -0.121 0.000 1.033 52 S CA 1.027 59.234 58.200 0.011 0.000 1.011 52 S CB -0.629 62.633 63.200 0.103 0.000 0.852 52 S HN 0.385 nan 8.310 nan 0.000 0.457 53 Y N 2.149 122.441 120.300 -0.013 0.000 2.314 53 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 53 Y C 2.423 178.238 175.900 -0.143 0.000 1.129 53 Y CA 1.008 59.081 58.100 -0.045 0.000 1.201 53 Y CB -0.179 38.267 38.460 -0.024 0.000 0.999 53 Y HN 0.251 nan 8.280 nan 0.000 0.541 54 D N -0.597 119.663 120.400 -0.233 0.000 2.097 54 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 54 D C 1.890 177.955 176.300 -0.392 0.000 0.989 54 D CA 1.595 55.226 54.000 -0.615 0.000 0.827 54 D CB -0.646 39.275 40.800 -1.465 0.000 0.966 54 D HN 0.435 nan 8.370 nan 0.000 0.456 55 Y N 0.272 120.472 120.300 -0.168 0.000 2.224 55 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 55 Y C 2.382 178.360 175.900 0.130 0.000 1.146 55 Y CA -0.202 57.971 58.100 0.121 0.000 1.182 55 Y CB -0.083 38.509 38.460 0.221 0.000 0.983 55 Y HN -0.041 nan 8.280 nan 0.000 0.524 56 L N 0.298 121.645 121.223 0.206 0.000 2.046 56 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 56 L C 1.937 178.899 176.870 0.153 0.000 1.077 56 L CA 1.616 56.546 54.840 0.151 0.000 0.747 56 L CB -0.646 41.453 42.059 0.068 0.000 0.896 56 L HN 0.200 nan 8.230 nan 0.000 0.432 57 L N -1.519 119.782 121.223 0.130 0.000 2.093 57 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 57 L C 2.458 179.401 176.870 0.121 0.000 1.085 57 L CA 1.162 56.072 54.840 0.117 0.000 0.755 57 L CB -0.649 41.468 42.059 0.097 0.000 0.904 57 L HN 0.205 nan 8.230 nan 0.000 0.435 58 S N -0.027 115.731 115.700 0.097 0.000 2.368 58 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 58 S C 2.220 176.910 174.600 0.150 0.000 1.029 58 S CA 1.146 59.315 58.200 -0.053 0.000 0.988 58 S CB -0.215 62.560 63.200 -0.709 0.000 0.838 58 S HN 0.489 nan 8.310 nan 0.000 0.462 59 A N 1.580 124.547 122.820 0.245 0.000 1.902 59 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 59 A C 2.333 180.076 177.584 0.264 0.000 1.181 59 A CA 1.763 54.013 52.037 0.354 0.000 0.623 59 A CB -1.049 18.133 19.000 0.302 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 A N -1.474 121.457 122.820 0.186 0.000 1.873 60 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 60 A C 2.150 179.795 177.584 0.103 0.000 1.186 60 A CA 1.658 53.775 52.037 0.132 0.000 0.616 60 A CB -0.904 18.162 19.000 0.110 0.000 0.823 60 A HN 0.708 nan 8.150 nan 0.000 0.442 61 Y N -0.454 119.819 120.300 -0.045 0.000 2.165 61 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 61 Y C 1.745 177.482 175.900 -0.273 0.000 1.155 61 Y CA 1.858 59.836 58.100 -0.203 0.000 1.164 61 Y CB -0.520 37.726 38.460 -0.356 0.000 0.978 61 Y HN 0.286 nan 8.280 nan 0.000 0.513 62 F N -0.368 119.593 119.950 0.017 0.000 2.771 62 F HA -0.045 4.482 4.527 0.000 0.000 0.299 62 F C 1.634 177.420 175.800 -0.024 0.000 1.177 62 F CA 0.901 58.886 58.000 -0.025 0.000 1.450 62 F CB -0.268 38.851 39.000 0.198 0.000 1.114 62 F HN 0.100 nan 8.300 nan 0.000 0.587 63 N N 0.392 119.142 118.700 0.084 0.000 2.214 63 N HA -0.012 4.728 4.740 -0.000 0.000 0.214 63 N C -0.138 175.372 175.510 -0.000 0.000 1.132 63 N CA -0.231 52.864 53.050 0.075 0.000 0.856 63 N CB -0.359 38.192 38.487 0.106 0.000 1.020 63 N HN 0.200 nan 8.380 nan 0.000 0.509 64 N N -0.446 118.180 118.700 -0.124 0.000 2.424 64 N HA -0.047 4.693 4.740 -0.000 0.000 0.257 64 N C 1.112 176.559 175.510 -0.104 0.000 1.250 64 N CA -0.388 52.590 53.050 -0.120 0.000 0.946 64 N CB 0.074 38.414 38.487 -0.245 0.000 1.175 64 N HN 0.202 nan 8.380 nan 0.000 0.477 65 Y N -1.351 118.908 120.300 -0.069 0.000 2.421 65 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 65 Y C 1.487 177.355 175.900 -0.052 0.000 1.136 65 Y CA 0.937 59.011 58.100 -0.044 0.000 1.255 65 Y CB -0.325 38.117 38.460 -0.028 0.000 0.991 65 Y HN 0.581 nan 8.280 nan 0.000 0.552 66 Q N 0.522 119.768 119.800 -0.924 0.000 2.123 66 Q HA -0.060 4.280 4.340 -0.000 0.000 0.196 66 Q C 2.316 178.118 176.000 -0.329 0.000 0.958 66 Q CA 1.989 57.392 55.803 -0.666 0.000 0.841 66 Q CB -0.151 28.167 28.738 -0.701 0.000 0.915 66 Q HN 0.711 nan 8.270 nan 0.000 0.455 67 T N -1.207 113.137 114.554 -0.350 0.000 2.770 67 T HA -0.115 4.235 4.350 -0.000 0.000 0.258 67 T C 0.961 175.626 174.700 -0.057 0.000 1.039 67 T CA 0.776 62.742 62.100 -0.223 0.000 1.143 67 T CB -0.479 68.137 68.868 -0.420 0.000 0.866 67 T HN 0.278 nan 8.240 nan 0.000 0.428 68 N N 1.551 120.223 118.700 -0.046 0.000 2.699 68 N HA -0.150 4.590 4.740 -0.000 0.000 0.256 68 N C -1.179 174.411 175.510 0.134 0.000 0.993 68 N CA 0.210 53.292 53.050 0.053 0.000 0.759 68 N CB -0.737 37.780 38.487 0.050 0.000 0.906 68 N HN 0.360 nan 8.380 nan 0.000 0.541 69 R N 0.503 121.130 120.500 0.211 0.000 2.471 69 R HA 0.406 4.746 4.340 -0.000 0.000 0.292 69 R C 1.099 177.567 176.300 0.280 0.000 1.192 69 R CA 0.300 56.568 56.100 0.280 0.000 1.257 69 R CB 0.329 30.826 30.300 0.329 0.000 1.130 69 R HN 0.354 nan 8.270 nan 0.000 0.558 70 A N 1.903 124.838 122.820 0.191 0.000 1.978 70 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 70 A C 2.013 179.659 177.584 0.104 0.000 1.170 70 A CA 1.958 54.078 52.037 0.138 0.000 0.636 70 A CB -0.333 18.721 19.000 0.089 0.000 0.810 70 A HN 0.654 nan 8.150 nan 0.000 0.448 71 G N -1.376 107.475 108.800 0.085 0.000 2.394 71 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 71 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 71 G C 1.327 176.169 174.900 -0.098 0.000 1.176 71 G CA 0.950 46.014 45.100 -0.061 0.000 0.786 71 G HN 0.418 nan 8.290 nan 0.000 0.533 72 F N 1.242 121.145 119.950 -0.077 0.000 2.171 72 F HA -0.017 4.510 4.527 0.000 0.000 0.300 72 F C 3.093 178.937 175.800 0.073 0.000 1.090 72 F CA 1.373 59.286 58.000 -0.145 0.000 1.293 72 F CB -0.398 38.290 39.000 -0.519 0.000 1.013 72 F HN 0.194 nan 8.300 nan 0.000 0.486 73 S N -0.180 115.731 115.700 0.352 0.000 2.368 73 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 73 S C 2.240 176.982 174.600 0.236 0.000 1.030 73 S CA 1.499 59.924 58.200 0.375 0.000 0.999 73 S CB -0.310 63.072 63.200 0.304 0.000 0.844 73 S HN 0.364 nan 8.310 nan 0.000 0.459 74 K N 0.511 120.976 120.400 0.108 0.000 2.097 74 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 74 K C 2.248 178.832 176.600 -0.027 0.000 1.049 74 K CA 1.296 57.599 56.287 0.027 0.000 0.933 74 K CB -0.340 32.140 32.500 -0.033 0.000 0.717 74 K HN 0.472 nan 8.250 nan 0.000 0.442 75 L N 0.170 121.330 121.223 -0.106 0.000 2.017 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 75 L C 1.967 178.683 176.870 -0.255 0.000 1.073 75 L CA 1.515 56.204 54.840 -0.252 0.000 0.745 75 L CB -0.251 41.546 42.059 -0.437 0.000 0.894 75 L HN 0.164 nan 8.230 nan 0.000 0.432 76 F N 0.123 120.071 119.950 -0.002 0.000 2.259 76 F HA -0.178 4.349 4.527 0.000 0.000 0.298 76 F C 2.522 178.348 175.800 0.045 0.000 1.088 76 F CA 1.280 59.300 58.000 0.033 0.000 1.358 76 F CB -0.190 38.932 39.000 0.204 0.000 1.040 76 F HN 0.070 nan 8.300 nan 0.000 0.505 77 K N 1.348 121.878 120.400 0.217 0.000 2.097 77 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 77 K C 1.951 178.594 176.600 0.072 0.000 1.050 77 K CA 1.499 57.870 56.287 0.140 0.000 0.938 77 K CB -0.297 32.266 32.500 0.106 0.000 0.718 77 K HN 0.115 nan 8.250 nan 0.000 0.442 78 K N 0.147 120.556 120.400 0.015 0.000 2.057 78 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 78 K C 2.012 178.601 176.600 -0.018 0.000 1.050 78 K CA 1.337 57.614 56.287 -0.016 0.000 0.935 78 K CB -0.142 32.320 32.500 -0.062 0.000 0.715 78 K HN 0.159 nan 8.250 nan 0.000 0.439 79 L N 0.553 121.722 121.223 -0.090 0.000 2.083 79 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 79 L C 2.703 179.642 176.870 0.115 0.000 1.083 79 L CA 1.358 56.105 54.840 -0.156 0.000 0.752 79 L CB -0.540 41.119 42.059 -0.666 0.000 0.899 79 L HN 0.317 nan 8.230 nan 0.000 0.433 80 S N -0.237 115.584 115.700 0.202 0.000 2.355 80 S HA -0.198 4.271 4.470 -0.000 0.000 0.222 80 S C 1.636 176.345 174.600 0.182 0.000 1.031 80 S CA 1.611 59.971 58.200 0.267 0.000 0.993 80 S CB -0.170 63.140 63.200 0.183 0.000 0.859 80 S HN 0.391 nan 8.310 nan 0.000 0.453 81 D N 1.132 121.606 120.400 0.123 0.000 2.117 81 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 81 D C 2.069 178.474 176.300 0.175 0.000 0.987 81 D CA 1.207 55.286 54.000 0.132 0.000 0.829 81 D CB -0.429 40.417 40.800 0.077 0.000 0.961 81 D HN 0.643 nan 8.370 nan 0.000 0.460 82 E N 0.594 120.873 120.200 0.132 0.000 2.072 82 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 82 E C 2.101 178.802 176.600 0.169 0.000 0.985 82 E CA 0.965 57.433 56.400 0.112 0.000 0.801 82 E CB -0.048 29.695 29.700 0.072 0.000 0.750 82 E HN 0.191 nan 8.360 nan 0.000 0.452 83 A N 1.645 124.619 122.820 0.257 0.000 1.969 83 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 83 A C 1.881 179.624 177.584 0.265 0.000 1.169 83 A CA 0.811 53.048 52.037 0.333 0.000 0.635 83 A CB -0.890 18.329 19.000 0.365 0.000 0.810 83 A HN 0.568 nan 8.150 nan 0.000 0.445 84 W N 0.648 121.981 121.300 0.054 0.000 2.379 84 W HA -0.150 4.510 4.660 -0.000 0.000 0.307 84 W C 2.369 178.905 176.519 0.028 0.000 1.200 84 W CA 1.791 59.142 57.345 0.011 0.000 1.297 84 W CB -0.390 29.041 29.460 -0.048 0.000 1.140 84 W HN 0.410 nan 8.180 nan 0.000 0.507 85 S N 0.906 116.654 115.700 0.081 0.000 2.382 85 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 85 S C 1.874 176.406 174.600 -0.113 0.000 1.027 85 S CA 1.404 59.577 58.200 -0.045 0.000 0.991 85 S CB -0.322 62.903 63.200 0.042 0.000 0.823 85 S HN 0.086 nan 8.310 nan 0.000 0.469 86 K N 0.760 121.108 120.400 -0.087 0.000 2.148 86 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 86 K C 2.215 178.711 176.600 -0.172 0.000 1.050 86 K CA 1.347 57.541 56.287 -0.154 0.000 0.942 86 K CB -1.290 31.058 32.500 -0.253 0.000 0.724 86 K HN 0.426 nan 8.250 nan 0.000 0.446 87 T N 2.054 116.506 114.554 -0.170 0.000 2.684 87 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 87 T C 2.053 176.647 174.700 -0.176 0.000 1.036 87 T CA 1.204 63.210 62.100 -0.156 0.000 1.148 87 T CB -0.169 68.589 68.868 -0.182 0.000 0.863 87 T HN 0.134 nan 8.240 nan 0.000 0.436 88 I N 0.902 121.304 120.570 -0.280 0.000 2.252 88 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 88 I C 2.444 178.515 176.117 -0.076 0.000 1.102 88 I CA 1.330 62.506 61.300 -0.207 0.000 1.385 88 I CB -0.338 37.496 38.000 -0.276 0.000 1.064 88 I HN 0.222 nan 8.210 nan 0.000 0.414 89 D N 1.251 121.626 120.400 -0.042 0.000 2.117 89 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 89 D C 2.139 178.533 176.300 0.156 0.000 0.987 89 D CA 1.385 55.422 54.000 0.062 0.000 0.829 89 D CB 0.021 40.869 40.800 0.079 0.000 0.961 89 D HN 0.269 nan 8.370 nan 0.000 0.460 90 I N 0.075 120.740 120.570 0.157 0.000 2.252 90 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 90 I C 2.260 178.437 176.117 0.101 0.000 1.102 90 I CA 0.610 62.035 61.300 0.208 0.000 1.385 90 I CB -0.174 37.901 38.000 0.125 0.000 1.064 90 I HN 0.121 nan 8.210 nan 0.000 0.414 91 I N 0.767 121.348 120.570 0.018 0.000 2.208 91 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 91 I C 2.447 178.559 176.117 -0.009 0.000 1.097 91 I CA 1.598 62.884 61.300 -0.024 0.000 1.363 91 I CB -0.344 37.636 38.000 -0.034 0.000 1.051 91 I HN 0.170 nan 8.210 nan 0.000 0.413 92 K N -0.602 119.800 120.400 0.002 0.000 2.148 92 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 92 K C 2.106 178.669 176.600 -0.063 0.000 1.050 92 K CA 1.338 57.612 56.287 -0.021 0.000 0.942 92 K CB -0.263 32.230 32.500 -0.011 0.000 0.724 92 K HN 0.339 nan 8.250 nan 0.000 0.446 93 H N 0.300 119.295 119.070 -0.125 0.000 2.357 93 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 93 H C 1.833 177.040 175.328 -0.202 0.000 1.082 93 H CA 1.196 57.090 56.048 -0.256 0.000 1.342 93 H CB 0.107 29.572 29.762 -0.495 0.000 1.389 93 H HN -0.124 nan 8.280 nan 0.000 0.511 94 V N 0.208 120.121 119.914 -0.002 0.000 2.287 94 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 94 V C 2.628 178.679 176.094 -0.072 0.000 1.053 94 V CA 2.374 64.678 62.300 0.007 0.000 1.027 94 V CB -0.871 30.970 31.823 0.030 0.000 0.646 94 V HN 0.799 nan 8.190 nan 0.000 0.447 95 T N -1.894 112.611 114.554 -0.082 0.000 2.942 95 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 95 T C 1.832 176.450 174.700 -0.136 0.000 1.062 95 T CA 1.423 63.475 62.100 -0.081 0.000 1.139 95 T CB -0.260 68.578 68.868 -0.050 0.000 0.883 95 T HN 0.472 nan 8.240 nan 0.000 0.468 96 K N 0.868 121.138 120.400 -0.217 0.000 2.097 96 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 96 K C 1.990 178.416 176.600 -0.289 0.000 1.049 96 K CA 0.803 56.931 56.287 -0.264 0.000 0.933 96 K CB 0.042 32.300 32.500 -0.404 0.000 0.717 96 K HN 0.066 nan 8.250 nan 0.000 0.442 97 R N -0.370 119.880 120.500 -0.417 0.000 2.325 97 R HA 0.074 4.414 4.340 -0.000 0.000 0.214 97 R C 0.802 176.913 176.300 -0.315 0.000 0.961 97 R CA 0.769 56.547 56.100 -0.536 0.000 1.086 97 R CB 0.033 29.648 30.300 -1.142 0.000 1.037 97 R HN 0.575 nan 8.270 nan 0.000 0.493 98 G N 1.127 109.841 108.800 -0.142 0.000 2.141 98 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 98 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 98 G C -0.083 174.834 174.900 0.029 0.000 0.982 98 G CA 0.422 45.503 45.100 -0.032 0.000 0.662 98 G HN 0.415 nan 8.290 nan 0.000 0.527 99 D N 0.368 120.797 120.400 0.049 0.000 2.569 99 D HA 0.720 5.360 4.640 -0.000 0.000 0.266 99 D C 0.430 176.749 176.300 0.032 0.000 1.164 99 D CA -0.219 53.835 54.000 0.091 0.000 1.071 99 D CB 0.850 41.781 40.800 0.218 0.000 1.183 99 D HN 0.492 nan 8.370 nan 0.000 0.613 100 K N -0.081 120.332 120.400 0.021 0.000 2.422 100 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 100 K C -0.847 175.734 176.600 -0.031 0.000 0.933 100 K CA -1.010 55.277 56.287 -0.001 0.000 0.798 100 K CB 1.917 34.422 32.500 0.008 0.000 1.238 100 K HN 0.258 nan 8.250 nan 0.000 0.428 101 M N 3.022 122.581 119.600 -0.068 0.000 2.228 101 M HA 0.207 4.687 4.480 -0.000 0.000 0.351 101 M C -0.985 175.199 176.300 -0.193 0.000 1.233 101 M CA 0.056 55.239 55.300 -0.194 0.000 1.129 101 M CB 0.382 32.789 32.600 -0.321 0.000 1.604 101 M HN 0.763 nan 8.290 nan 0.000 0.457 102 N N 4.252 122.811 118.700 -0.235 0.000 2.483 102 N HA 0.245 4.985 4.740 -0.000 0.000 0.267 102 N C -0.855 174.540 175.510 -0.191 0.000 0.998 102 N CA -0.361 52.620 53.050 -0.115 0.000 0.918 102 N CB 0.238 38.688 38.487 -0.062 0.000 1.215 102 N HN 0.646 nan 8.380 nan 0.000 0.500 103 F N 0.606 120.547 119.950 -0.015 0.000 2.771 103 F HA 0.107 4.634 4.527 0.000 0.000 0.299 103 F C 1.556 177.322 175.800 -0.057 0.000 1.177 103 F CA 0.298 58.288 58.000 -0.018 0.000 1.450 103 F CB 0.297 39.299 39.000 0.004 0.000 1.114 103 F HN 0.436 nan 8.300 nan 0.000 0.587 104 D N -0.196 120.219 120.400 0.025 0.000 2.462 104 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 104 D C 0.252 176.347 176.300 -0.341 0.000 1.173 104 D CA 0.070 54.001 54.000 -0.115 0.000 0.831 104 D CB 0.031 40.808 40.800 -0.039 0.000 1.001 104 D HN 0.077 nan 8.370 nan 0.000 0.499 105 Q N 0.733 120.388 119.800 -0.241 0.000 2.304 105 Q HA 0.093 4.433 4.340 -0.000 0.000 0.260 105 Q C -0.727 175.096 176.000 -0.294 0.000 0.965 105 Q CA 0.190 55.859 55.803 -0.223 0.000 0.898 105 Q CB 0.346 29.020 28.738 -0.105 0.000 1.196 105 Q HN 0.152 nan 8.270 nan 0.000 0.402 106 H N 1.339 120.426 119.070 0.029 0.000 2.502 106 H HA 0.363 4.919 4.556 -0.000 0.000 0.338 106 H C -0.555 174.790 175.328 0.030 0.000 1.155 106 H CA -0.504 55.561 56.048 0.029 0.000 1.237 106 H CB 1.880 31.655 29.762 0.022 0.000 1.534 106 H HN 0.684 nan 8.280 nan 0.000 0.523 107 S N -0.116 115.683 115.700 0.163 0.000 2.610 107 S HA 0.082 4.552 4.470 -0.000 0.000 0.273 107 S C 1.273 175.911 174.600 0.064 0.000 1.274 107 S CA -0.043 58.214 58.200 0.095 0.000 1.023 107 S CB 0.609 63.840 63.200 0.051 0.000 0.962 107 S HN 0.785 nan 8.310 nan 0.000 0.523 108 T N 1.856 116.447 114.554 0.061 0.000 3.057 108 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 108 T C 0.985 175.637 174.700 -0.079 0.000 1.094 108 T CA 0.020 62.143 62.100 0.039 0.000 1.088 108 T CB -0.310 68.630 68.868 0.120 0.000 0.934 108 T HN 0.616 nan 8.240 nan 0.000 0.497 109 M N 2.657 122.094 119.600 -0.271 0.000 2.356 109 M HA 0.134 4.614 4.480 -0.000 0.000 0.348 109 M C -0.645 175.508 176.300 -0.245 0.000 1.595 109 M CA 0.089 55.074 55.300 -0.525 0.000 1.095 109 M CB 0.083 32.179 32.600 -0.840 0.000 1.963 109 M HN 0.051 nan 8.290 nan 0.000 0.459 110 K N 4.971 125.262 120.400 -0.181 0.000 2.307 110 K HA 0.143 4.463 4.320 -0.000 0.000 0.285 110 K C 0.158 176.700 176.600 -0.097 0.000 1.073 110 K CA 0.282 56.507 56.287 -0.103 0.000 0.996 110 K CB -0.368 32.091 32.500 -0.068 0.000 0.994 110 K HN 0.719 nan 8.250 nan 0.000 0.452 111 T N 1.192 115.699 114.554 -0.079 0.000 2.812 111 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 111 T C 0.289 174.966 174.700 -0.038 0.000 0.990 111 T CA -0.830 61.234 62.100 -0.060 0.000 0.960 111 T CB 0.659 69.493 68.868 -0.057 0.000 0.948 111 T HN 0.562 nan 8.240 nan 0.000 0.438 112 E N 0.783 120.965 120.200 -0.030 0.000 2.461 112 E HA 0.555 4.905 4.350 -0.000 0.000 0.263 112 E C 0.475 177.066 176.600 -0.015 0.000 1.143 112 E CA 0.274 56.661 56.400 -0.022 0.000 0.994 112 E CB -0.204 29.485 29.700 -0.017 0.000 0.973 112 E HN 1.357 nan 8.360 nan 0.000 0.457 113 R N -0.098 120.394 120.500 -0.013 0.000 2.215 113 R HA 0.677 5.017 4.340 -0.000 0.000 0.336 113 R C 0.213 176.512 176.300 -0.001 0.000 0.996 113 R CA -0.052 56.044 56.100 -0.006 0.000 0.847 113 R CB -0.127 30.166 30.300 -0.011 0.000 1.127 113 R HN 1.354 nan 8.270 nan 0.000 0.465 114 K N 2.930 123.335 120.400 0.009 0.000 2.640 114 K HA 0.446 4.766 4.320 -0.000 0.000 0.245 114 K C -0.716 175.901 176.600 0.027 0.000 0.962 114 K CA -0.845 55.447 56.287 0.009 0.000 0.896 114 K CB 0.689 33.192 32.500 0.005 0.000 1.147 114 K HN 0.767 nan 8.250 nan 0.000 0.445 115 N N 1.233 119.945 118.700 0.020 0.000 2.407 115 N HA 0.015 4.755 4.740 -0.000 0.000 0.250 115 N C -0.563 174.985 175.510 0.062 0.000 1.236 115 N CA 0.245 53.320 53.050 0.042 0.000 0.879 115 N CB 0.417 38.915 38.487 0.018 0.000 1.088 115 N HN 0.688 nan 8.380 nan 0.000 0.450 116 Y N 1.144 121.426 120.300 -0.031 0.000 2.350 116 Y HA 0.134 4.684 4.550 -0.000 0.000 0.340 116 Y C 0.401 176.269 175.900 -0.054 0.000 1.006 116 Y CA -0.572 57.507 58.100 -0.034 0.000 1.166 116 Y CB 0.536 38.975 38.460 -0.036 0.000 1.168 116 Y HN 0.430 nan 8.280 nan 0.000 0.502 117 T N 2.328 116.730 114.554 -0.253 0.000 2.794 117 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 117 T C 0.634 175.147 174.700 -0.312 0.000 0.987 117 T CA -0.340 61.646 62.100 -0.190 0.000 0.993 117 T CB 1.746 70.489 68.868 -0.207 0.000 0.939 117 T HN 0.752 nan 8.240 nan 0.000 0.449 118 A N 2.210 124.925 122.820 -0.175 0.000 2.021 118 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 118 A C 0.802 177.996 177.584 -0.650 0.000 1.163 118 A CA 0.179 52.080 52.037 -0.226 0.000 0.676 118 A CB -0.431 18.534 19.000 -0.059 0.000 0.818 118 A HN 0.828 nan 8.150 nan 0.000 0.453 119 E N 2.215 121.941 120.200 -0.790 0.000 1.932 119 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 119 E C -0.777 175.369 176.600 -0.756 0.000 1.159 119 E CA 0.005 55.601 56.400 -1.340 0.000 0.905 119 E CB 0.103 29.322 29.700 -0.802 0.000 1.059 119 E HN 0.393 nan 8.360 nan 0.000 0.400 120 N N 1.596 119.916 118.700 -0.633 0.000 2.416 120 N HA 0.175 4.915 4.740 -0.000 0.000 0.276 120 N C -0.644 174.880 175.510 0.022 0.000 1.261 120 N CA -0.749 52.146 53.050 -0.257 0.000 0.790 120 N CB 1.222 39.600 38.487 -0.182 0.000 1.554 120 N HN 0.538 nan 8.380 nan 0.000 0.481 121 H N -0.354 118.773 119.070 0.094 0.000 2.597 121 H HA 0.277 4.833 4.556 -0.000 0.000 0.370 121 H C 0.048 175.509 175.328 0.222 0.000 1.281 121 H CA -0.118 56.016 56.048 0.143 0.000 1.422 121 H CB 1.208 31.013 29.762 0.071 0.000 1.524 121 H HN 0.399 nan 8.280 nan 0.000 0.607 122 E N 0.167 120.581 120.200 0.357 0.000 2.070 122 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 122 E C 2.137 178.937 176.600 0.333 0.000 1.004 122 E CA 1.467 57.943 56.400 0.127 0.000 0.805 122 E CB -0.210 29.354 29.700 -0.226 0.000 0.744 122 E HN 0.539 nan 8.360 nan 0.000 0.451 123 L N 1.253 122.725 121.223 0.415 0.000 2.046 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 123 L C 1.807 178.826 176.870 0.248 0.000 1.077 123 L CA 1.875 56.905 54.840 0.317 0.000 0.747 123 L CB -0.385 41.835 42.059 0.269 0.000 0.896 123 L HN 0.099 nan 8.230 nan 0.000 0.432 124 E N -0.381 119.889 120.200 0.115 0.000 2.085 124 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 124 E C 2.162 178.784 176.600 0.037 0.000 0.994 124 E CA 1.238 57.565 56.400 -0.123 0.000 0.801 124 E CB -0.333 29.034 29.700 -0.556 0.000 0.743 124 E HN 0.672 nan 8.360 nan 0.000 0.453 125 A N 1.096 124.021 122.820 0.176 0.000 1.902 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 125 A C 2.192 180.058 177.584 0.471 0.000 1.181 125 A CA 1.074 53.331 52.037 0.367 0.000 0.623 125 A CB -0.607 18.779 19.000 0.642 0.000 0.818 125 A HN 0.129 nan 8.150 nan 0.000 0.443 126 L N -0.865 120.593 121.223 0.392 0.000 2.093 126 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 126 L C 3.083 180.073 176.870 0.201 0.000 1.085 126 L CA 0.929 55.944 54.840 0.291 0.000 0.755 126 L CB -0.546 41.672 42.059 0.266 0.000 0.904 126 L HN 0.439 nan 8.230 nan 0.000 0.435 127 A N 0.161 123.078 122.820 0.163 0.000 1.902 127 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 127 A C 2.314 179.962 177.584 0.107 0.000 1.181 127 A CA 1.993 54.093 52.037 0.104 0.000 0.623 127 A CB -0.368 18.674 19.000 0.071 0.000 0.818 127 A HN 0.207 nan 8.150 nan 0.000 0.443 128 K N 0.053 120.526 120.400 0.121 0.000 2.097 128 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 128 K C 1.999 178.757 176.600 0.264 0.000 1.050 128 K CA 1.448 57.806 56.287 0.119 0.000 0.938 128 K CB -0.534 31.956 32.500 -0.018 0.000 0.718 128 K HN 0.325 nan 8.250 nan 0.000 0.442 129 A N 0.588 123.620 122.820 0.353 0.000 1.902 129 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 129 A C 2.085 179.786 177.584 0.194 0.000 1.181 129 A CA 1.610 53.868 52.037 0.369 0.000 0.623 129 A CB -0.748 18.370 19.000 0.197 0.000 0.818 129 A HN 0.353 nan 8.150 nan 0.000 0.443 130 L N 0.221 121.519 121.223 0.124 0.000 2.017 130 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 130 L C 1.699 178.605 176.870 0.061 0.000 1.073 130 L CA 2.618 57.495 54.840 0.062 0.000 0.745 130 L CB -0.727 41.358 42.059 0.043 0.000 0.894 130 L HN 0.352 nan 8.230 nan 0.000 0.432 131 D N -0.801 119.646 120.400 0.079 0.000 2.123 131 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 131 D C 2.175 178.518 176.300 0.072 0.000 0.992 131 D CA 2.101 56.136 54.000 0.058 0.000 0.833 131 D CB -0.425 40.409 40.800 0.057 0.000 0.954 131 D HN 0.594 nan 8.370 nan 0.000 0.455 132 T N -1.261 113.382 114.554 0.149 0.000 2.867 132 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 132 T C 1.796 176.559 174.700 0.105 0.000 1.057 132 T CA 0.749 62.945 62.100 0.160 0.000 1.136 132 T CB -0.046 69.001 68.868 0.298 0.000 0.874 132 T HN -0.029 nan 8.240 nan 0.000 0.466 133 Q N 1.241 121.100 119.800 0.100 0.000 2.123 133 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 133 Q C 2.363 178.293 176.000 -0.118 0.000 0.966 133 Q CA 1.122 56.925 55.803 -0.000 0.000 0.845 133 Q CB -0.212 28.529 28.738 0.005 0.000 0.907 133 Q HN 0.622 nan 8.270 nan 0.000 0.439 134 K N 0.766 121.118 120.400 -0.080 0.000 2.097 134 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 134 K C 2.016 178.528 176.600 -0.147 0.000 1.049 134 K CA 1.107 57.318 56.287 -0.128 0.000 0.933 134 K CB -0.014 32.439 32.500 -0.078 0.000 0.717 134 K HN 0.268 nan 8.250 nan 0.000 0.442 135 E N 1.255 121.404 120.200 -0.085 0.000 2.072 135 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 135 E C 1.997 178.549 176.600 -0.080 0.000 0.985 135 E CA 0.765 57.123 56.400 -0.070 0.000 0.801 135 E CB 0.022 29.706 29.700 -0.026 0.000 0.750 135 E HN 0.208 nan 8.360 nan 0.000 0.452 136 L N 0.460 121.621 121.223 -0.104 0.000 2.083 136 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 136 L C 2.675 179.454 176.870 -0.151 0.000 1.083 136 L CA 1.135 55.933 54.840 -0.069 0.000 0.752 136 L CB -0.429 41.527 42.059 -0.171 0.000 0.899 136 L HN 0.235 nan 8.230 nan 0.000 0.433 137 A N -0.211 122.332 122.820 -0.463 0.000 1.898 137 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 137 A C 2.152 179.486 177.584 -0.416 0.000 1.181 137 A CA 1.489 53.231 52.037 -0.491 0.000 0.620 137 A CB -0.376 18.323 19.000 -0.502 0.000 0.819 137 A HN 0.435 nan 8.150 nan 0.000 0.442 138 E N -1.034 118.950 120.200 -0.359 0.000 2.208 138 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 138 E C 2.198 178.767 176.600 -0.052 0.000 0.988 138 E CA 0.898 57.135 56.400 -0.271 0.000 0.828 138 E CB -0.059 29.540 29.700 -0.167 0.000 0.763 138 E HN 0.461 nan 8.360 nan 0.000 0.478 139 R N 1.254 121.720 120.500 -0.057 0.000 2.092 139 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 139 R C 1.991 178.203 176.300 -0.145 0.000 1.119 139 R CA 1.488 57.553 56.100 -0.058 0.000 0.970 139 R CB -0.503 29.777 30.300 -0.034 0.000 0.864 139 R HN 0.123 nan 8.270 nan 0.000 0.440 140 A N -0.251 122.488 122.820 -0.135 0.000 1.933 140 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 140 A C 1.904 179.617 177.584 0.216 0.000 1.175 140 A CA 1.248 53.237 52.037 -0.079 0.000 0.628 140 A CB -0.712 18.431 19.000 0.239 0.000 0.814 140 A HN 0.341 nan 8.150 nan 0.000 0.444 141 F N -1.448 118.518 119.950 0.026 0.000 2.134 141 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 141 F C 2.193 178.038 175.800 0.075 0.000 1.097 141 F CA 0.747 58.767 58.000 0.032 0.000 1.264 141 F CB -1.347 37.673 39.000 0.032 0.000 1.001 141 F HN 0.470 nan 8.300 nan 0.000 0.479 142 Y N 0.568 120.962 120.300 0.156 0.000 2.145 142 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 142 Y C 2.315 178.228 175.900 0.021 0.000 1.145 142 Y CA 1.572 59.709 58.100 0.061 0.000 1.148 142 Y CB -0.611 37.853 38.460 0.008 0.000 0.981 142 Y HN 0.002 nan 8.280 nan 0.000 0.507 143 I N -0.631 119.926 120.570 -0.022 0.000 2.286 143 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 143 I C 2.589 178.650 176.117 -0.094 0.000 1.115 143 I CA 1.621 62.841 61.300 -0.134 0.000 1.392 143 I CB -0.705 37.206 38.000 -0.148 0.000 1.065 143 I HN 0.368 nan 8.210 nan 0.000 0.418 144 H N 1.862 120.875 119.070 -0.096 0.000 2.353 144 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 144 H C 2.373 177.635 175.328 -0.110 0.000 1.090 144 H CA 1.856 57.857 56.048 -0.078 0.000 1.327 144 H CB 0.011 29.747 29.762 -0.044 0.000 1.383 144 H HN 0.218 nan 8.280 nan 0.000 0.508 145 R N 0.306 120.841 120.500 0.059 0.000 2.092 145 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 145 R C 2.299 178.515 176.300 -0.140 0.000 1.119 145 R CA 1.673 57.760 56.100 -0.023 0.000 0.970 145 R CB -0.019 30.259 30.300 -0.037 0.000 0.864 145 R HN 0.212 nan 8.270 nan 0.000 0.440 146 E N 0.260 120.306 120.200 -0.257 0.000 2.153 146 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 146 E C 1.497 177.995 176.600 -0.170 0.000 0.988 146 E CA 1.567 57.808 56.400 -0.264 0.000 0.811 146 E CB -0.077 29.395 29.700 -0.381 0.000 0.746 146 E HN 0.437 nan 8.360 nan 0.000 0.466 147 A N -0.662 122.052 122.820 -0.176 0.000 2.067 147 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 147 A C 1.982 179.451 177.584 -0.191 0.000 1.156 147 A CA 1.706 53.638 52.037 -0.174 0.000 0.683 147 A CB -0.248 18.631 19.000 -0.203 0.000 0.808 147 A HN 0.364 nan 8.150 nan 0.000 0.455 148 T N -5.767 108.687 114.554 -0.166 0.000 3.144 148 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 148 T C 0.874 175.603 174.700 0.047 0.000 0.966 148 T CA 0.208 62.266 62.100 -0.070 0.000 0.907 148 T CB 0.264 69.034 68.868 -0.163 0.000 1.152 148 T HN 0.384 nan 8.240 nan 0.000 0.532 149 R N -0.220 120.275 120.500 -0.007 0.000 2.880 149 R HA 0.258 4.598 4.340 -0.000 0.000 0.156 149 R C 0.852 177.131 176.300 -0.035 0.000 0.884 149 R CA 0.195 56.291 56.100 -0.007 0.000 1.623 149 R CB 0.096 30.395 30.300 -0.003 0.000 1.687 149 R HN 0.052 nan 8.270 nan 0.000 0.538 150 N N 0.425 119.091 118.700 -0.058 0.000 2.331 150 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 150 N C 0.029 175.503 175.510 -0.061 0.000 1.019 150 N CA 0.892 53.905 53.050 -0.062 0.000 0.881 150 N CB 0.381 38.814 38.487 -0.090 0.000 0.972 150 N HN -0.019 nan 8.380 nan 0.000 0.435 151 S N 0.025 115.686 115.700 -0.064 0.000 2.498 151 S HA 0.197 4.667 4.470 -0.000 0.000 0.317 151 S C 0.834 175.357 174.600 -0.128 0.000 1.090 151 S CA -0.630 57.525 58.200 -0.075 0.000 1.089 151 S CB 1.791 64.971 63.200 -0.034 0.000 0.997 151 S HN -0.002 nan 8.310 nan 0.000 0.470 152 Q N 2.931 122.588 119.800 -0.238 0.000 2.152 152 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 152 Q C 0.881 176.612 176.000 -0.449 0.000 0.985 152 Q CA 2.120 57.695 55.803 -0.379 0.000 0.863 152 Q CB -0.187 28.218 28.738 -0.554 0.000 0.904 152 Q HN 0.854 nan 8.270 nan 0.000 0.422 153 H N -1.324 117.663 119.070 -0.138 0.000 2.529 153 H HA 0.247 4.803 4.556 0.000 0.000 0.277 153 H C -0.459 174.752 175.328 -0.196 0.000 1.004 153 H CA -0.075 55.820 56.048 -0.255 0.000 1.167 153 H CB 0.326 29.757 29.762 -0.552 0.000 1.445 153 H HN 0.143 nan 8.280 nan 0.000 0.554 154 L N 0.983 122.201 121.223 -0.009 0.000 2.349 154 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 154 L C -1.313 175.604 176.870 0.079 0.000 0.996 154 L CA -0.803 54.064 54.840 0.045 0.000 0.825 154 L CB 1.531 43.612 42.059 0.038 0.000 1.243 154 L HN -0.007 nan 8.230 nan 0.000 0.412 155 H N 3.499 122.559 119.070 -0.017 0.000 3.172 155 H HA 0.470 5.026 4.556 -0.000 0.000 0.322 155 H C -1.721 173.603 175.328 -0.006 0.000 1.003 155 H CA -0.366 55.667 56.048 -0.026 0.000 1.466 155 H CB 0.901 30.651 29.762 -0.021 0.000 1.673 155 H HN 0.650 nan 8.280 nan 0.000 0.512 156 D N 6.781 126.986 120.400 -0.326 0.000 2.404 156 D HA 0.162 4.802 4.640 -0.000 0.000 0.267 156 D C -2.014 174.116 176.300 -0.284 0.000 1.194 156 D CA -1.813 52.060 54.000 -0.212 0.000 0.910 156 D CB 1.864 42.630 40.800 -0.057 0.000 1.090 156 D HN 0.403 nan 8.370 nan 0.000 0.511 157 P HA -0.058 nan 4.420 nan 0.000 0.233 157 P C 1.063 178.326 177.300 -0.062 0.000 1.167 157 P CA 0.259 63.230 63.100 -0.216 0.000 0.770 157 P CB 0.825 32.440 31.700 -0.142 0.000 0.837 158 E N 0.581 120.774 120.200 -0.013 0.000 2.046 158 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 158 E C 1.928 178.588 176.600 0.100 0.000 0.982 158 E CA 0.870 57.310 56.400 0.067 0.000 0.800 158 E CB -0.277 29.470 29.700 0.078 0.000 0.756 158 E HN 0.083 nan 8.360 nan 0.000 0.449 159 I N 1.345 121.953 120.570 0.064 0.000 2.226 159 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 159 I C 2.567 178.721 176.117 0.062 0.000 1.100 159 I CA 1.144 62.508 61.300 0.107 0.000 1.374 159 I CB -1.627 36.429 38.000 0.093 0.000 1.057 159 I HN 0.027 nan 8.210 nan 0.000 0.413 160 A N 0.372 123.143 122.820 -0.082 0.000 1.883 160 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 160 A C 2.304 179.924 177.584 0.059 0.000 1.186 160 A CA 2.149 54.075 52.037 -0.184 0.000 0.624 160 A CB -0.731 17.992 19.000 -0.461 0.000 0.822 160 A HN 0.457 nan 8.150 nan 0.000 0.444 161 Q N -1.668 118.175 119.800 0.072 0.000 2.119 161 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 161 Q C 1.831 177.927 176.000 0.160 0.000 0.972 161 Q CA 2.106 57.978 55.803 0.116 0.000 0.847 161 Q CB -0.610 28.187 28.738 0.099 0.000 0.903 161 Q HN 0.706 nan 8.270 nan 0.000 0.433 162 Y N 0.308 120.630 120.300 0.036 0.000 2.145 162 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 162 Y C 1.566 177.541 175.900 0.124 0.000 1.145 162 Y CA 1.848 59.954 58.100 0.011 0.000 1.148 162 Y CB -0.353 37.983 38.460 -0.206 0.000 0.981 162 Y HN 0.179 nan 8.280 nan 0.000 0.507 163 L N -0.049 121.188 121.223 0.024 0.000 2.046 163 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 163 L C 2.423 179.374 176.870 0.134 0.000 1.077 163 L CA 1.793 56.673 54.840 0.066 0.000 0.747 163 L CB -0.598 41.533 42.059 0.120 0.000 0.896 163 L HN 0.238 nan 8.230 nan 0.000 0.432 164 E N -0.260 120.024 120.200 0.140 0.000 2.058 164 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 164 E C 2.195 178.816 176.600 0.035 0.000 0.997 164 E CA 1.204 57.663 56.400 0.098 0.000 0.801 164 E CB 0.030 29.796 29.700 0.110 0.000 0.746 164 E HN 0.422 nan 8.360 nan 0.000 0.450 165 E N 0.396 120.606 120.200 0.017 0.000 2.076 165 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 165 E C 1.871 178.397 176.600 -0.122 0.000 0.979 165 E CA 0.798 57.182 56.400 -0.026 0.000 0.807 165 E CB 0.093 29.802 29.700 0.015 0.000 0.761 165 E HN 0.229 nan 8.360 nan 0.000 0.454 166 E N -0.922 119.145 120.200 -0.223 0.000 2.400 166 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 166 E C 1.240 177.330 176.600 -0.849 0.000 1.012 166 E CA 0.331 56.421 56.400 -0.518 0.000 0.875 166 E CB 0.189 29.466 29.700 -0.705 0.000 0.859 166 E HN 0.225 nan 8.360 nan 0.000 0.498 167 F N -0.750 119.020 119.950 -0.300 0.000 2.347 167 F HA 0.249 4.776 4.527 -0.000 0.000 0.266 167 F C 2.048 177.497 175.800 -0.585 0.000 0.884 167 F CA -0.310 57.432 58.000 -0.430 0.000 1.123 167 F CB -0.279 38.599 39.000 -0.203 0.000 1.098 167 F HN -0.177 nan 8.300 nan 0.000 0.803 168 I N 0.955 121.520 120.570 -0.007 0.000 2.163 168 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 168 I C 2.066 178.217 176.117 0.057 0.000 1.085 168 I CA 1.788 63.153 61.300 0.109 0.000 1.347 168 I CB -0.425 37.697 38.000 0.203 0.000 1.044 168 I HN 0.260 nan 8.210 nan 0.000 0.408 169 E N 0.658 120.856 120.200 -0.004 0.000 2.051 169 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 169 E C 1.689 178.282 176.600 -0.012 0.000 0.991 169 E CA 1.466 57.866 56.400 -0.001 0.000 0.799 169 E CB -0.185 29.500 29.700 -0.024 0.000 0.748 169 E HN 0.506 nan 8.360 nan 0.000 0.449 170 D N -0.106 120.249 120.400 -0.075 0.000 2.224 170 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 170 D C 1.712 178.035 176.300 0.038 0.000 0.965 170 D CA 0.838 54.806 54.000 -0.053 0.000 0.852 170 D CB -0.276 40.459 40.800 -0.108 0.000 0.947 170 D HN 0.394 nan 8.370 nan 0.000 0.494 171 H N 0.709 119.809 119.070 0.050 0.000 2.352 171 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 171 H C 2.161 177.496 175.328 0.012 0.000 1.097 171 H CA 1.064 57.138 56.048 0.045 0.000 1.311 171 H CB 0.224 30.025 29.762 0.065 0.000 1.377 171 H HN 0.102 nan 8.280 nan 0.000 0.504 172 A N 1.152 124.063 122.820 0.151 0.000 1.908 172 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 172 A C 2.155 179.761 177.584 0.037 0.000 1.181 172 A CA 1.596 53.682 52.037 0.081 0.000 0.627 172 A CB -0.135 18.912 19.000 0.079 0.000 0.818 172 A HN 0.340 nan 8.150 nan 0.000 0.445 173 E N 0.229 120.446 120.200 0.028 0.000 2.047 173 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 173 E C 1.982 178.568 176.600 -0.023 0.000 0.987 173 E CA 1.281 57.678 56.400 -0.004 0.000 0.799 173 E CB -0.339 29.354 29.700 -0.012 0.000 0.752 173 E HN 0.654 nan 8.360 nan 0.000 0.449 174 K N 0.411 120.809 120.400 -0.003 0.000 2.057 174 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 174 K C 2.340 178.908 176.600 -0.053 0.000 1.049 174 K CA 0.872 57.142 56.287 -0.030 0.000 0.931 174 K CB -0.153 32.354 32.500 0.012 0.000 0.714 174 K HN 0.081 nan 8.250 nan 0.000 0.440 175 I N 0.611 121.167 120.570 -0.024 0.000 2.252 175 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 175 I C 2.529 178.611 176.117 -0.058 0.000 1.102 175 I CA 0.872 62.148 61.300 -0.040 0.000 1.385 175 I CB -0.095 37.887 38.000 -0.030 0.000 1.064 175 I HN 0.062 nan 8.210 nan 0.000 0.414 176 R N 0.948 121.417 120.500 -0.051 0.000 2.081 176 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 176 R C 2.121 178.351 176.300 -0.116 0.000 1.131 176 R CA 2.162 58.225 56.100 -0.061 0.000 0.960 176 R CB -1.073 29.204 30.300 -0.039 0.000 0.856 176 R HN 0.202 nan 8.270 nan 0.000 0.436 177 T N 1.121 115.581 114.554 -0.156 0.000 2.708 177 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 177 T C 1.737 176.125 174.700 -0.521 0.000 1.037 177 T CA 1.646 63.564 62.100 -0.303 0.000 1.146 177 T CB -0.210 68.501 68.868 -0.260 0.000 0.865 177 T HN 0.149 nan 8.240 nan 0.000 0.435 178 L N 0.676 121.709 121.223 -0.316 0.000 2.093 178 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 178 L C 3.024 179.829 176.870 -0.108 0.000 1.085 178 L CA 1.088 55.804 54.840 -0.206 0.000 0.755 178 L CB -0.643 41.366 42.059 -0.083 0.000 0.904 178 L HN 0.241 nan 8.230 nan 0.000 0.435 179 A N 0.328 123.092 122.820 -0.095 0.000 1.902 179 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 179 A C 2.407 179.962 177.584 -0.049 0.000 1.181 179 A CA 1.702 53.710 52.037 -0.050 0.000 0.623 179 A CB -1.215 17.759 19.000 -0.044 0.000 0.818 179 A HN 0.437 nan 8.150 nan 0.000 0.443 180 G N -1.215 107.532 108.800 -0.088 0.000 2.418 180 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 180 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 180 G C 1.446 176.379 174.900 0.054 0.000 1.158 180 G CA 1.168 46.242 45.100 -0.042 0.000 0.771 180 G HN 0.622 nan 8.290 nan 0.000 0.545 181 H N 0.913 120.020 119.070 0.060 0.000 2.353 181 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 181 H C 2.997 178.273 175.328 -0.086 0.000 1.090 181 H CA 1.818 57.926 56.048 0.100 0.000 1.327 181 H CB -0.996 28.886 29.762 0.200 0.000 1.383 181 H HN 0.511 nan 8.280 nan 0.000 0.508 182 T N -1.940 112.658 114.554 0.075 0.000 2.867 182 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 182 T C 2.310 176.964 174.700 -0.076 0.000 1.057 182 T CA 1.407 63.508 62.100 0.002 0.000 1.136 182 T CB -0.410 68.474 68.868 0.026 0.000 0.874 182 T HN 0.155 nan 8.240 nan 0.000 0.466 183 S N 1.698 117.351 115.700 -0.078 0.000 2.368 183 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 183 S C 1.837 176.295 174.600 -0.237 0.000 1.030 183 S CA 1.265 59.394 58.200 -0.119 0.000 0.999 183 S CB -0.541 62.608 63.200 -0.086 0.000 0.844 183 S HN 0.556 nan 8.310 nan 0.000 0.459 184 D N 1.619 121.839 120.400 -0.300 0.000 2.097 184 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 184 D C 1.933 177.616 176.300 -1.028 0.000 0.989 184 D CA 0.782 54.403 54.000 -0.631 0.000 0.827 184 D CB -0.359 40.150 40.800 -0.485 0.000 0.966 184 D HN 0.279 nan 8.370 nan 0.000 0.456 185 L N 0.651 121.483 121.223 -0.652 0.000 2.056 185 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 185 L C 2.477 179.217 176.870 -0.217 0.000 1.078 185 L CA 1.038 55.656 54.840 -0.370 0.000 0.749 185 L CB -0.524 41.438 42.059 -0.161 0.000 0.901 185 L HN 0.085 nan 8.230 nan 0.000 0.433 186 K N 1.040 121.323 120.400 -0.195 0.000 2.063 186 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 186 K C 2.074 178.601 176.600 -0.122 0.000 1.048 186 K CA 1.571 57.790 56.287 -0.113 0.000 0.928 186 K CB 0.065 32.510 32.500 -0.092 0.000 0.713 186 K HN 0.230 nan 8.250 nan 0.000 0.442 187 K N -0.247 120.020 120.400 -0.222 0.000 2.097 187 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 187 K C 2.035 178.613 176.600 -0.037 0.000 1.050 187 K CA 1.618 57.807 56.287 -0.163 0.000 0.938 187 K CB -0.192 32.170 32.500 -0.229 0.000 0.718 187 K HN 0.193 nan 8.250 nan 0.000 0.442 188 F N 0.936 120.856 119.950 -0.051 0.000 2.171 188 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 188 F C 2.170 177.946 175.800 -0.040 0.000 1.090 188 F CA 0.465 58.441 58.000 -0.039 0.000 1.293 188 F CB -0.213 38.758 39.000 -0.049 0.000 1.013 188 F HN -0.046 nan 8.300 nan 0.000 0.486 189 I N -0.082 120.566 120.570 0.130 0.000 2.406 189 I HA -0.210 3.960 4.170 -0.000 0.000 0.249 189 I C 2.532 178.653 176.117 0.006 0.000 1.122 189 I CA 1.737 63.064 61.300 0.045 0.000 1.431 189 I CB -0.451 37.553 38.000 0.006 0.000 1.087 189 I HN 0.206 nan 8.210 nan 0.000 0.424 190 T N -1.364 113.190 114.554 -0.001 0.000 3.010 190 T HA 0.293 4.643 4.350 -0.000 0.000 0.252 190 T C 1.065 175.754 174.700 -0.018 0.000 1.047 190 T CA 0.170 62.259 62.100 -0.019 0.000 1.140 190 T CB -0.260 68.594 68.868 -0.025 0.000 0.885 190 T HN 0.155 nan 8.240 nan 0.000 0.464 191 A N 2.229 125.053 122.820 0.007 0.000 2.462 191 A HA 0.391 4.711 4.320 -0.000 0.000 0.243 191 A C 0.687 178.274 177.584 0.005 0.000 1.076 191 A CA -0.293 51.753 52.037 0.014 0.000 0.773 191 A CB -0.526 18.500 19.000 0.043 0.000 1.010 191 A HN 0.566 nan 8.150 nan 0.000 0.493 192 N N 1.790 120.490 118.700 0.001 0.000 2.714 192 N HA -0.199 4.541 4.740 -0.000 0.000 0.252 192 N C -0.218 175.213 175.510 -0.132 0.000 1.014 192 N CA 1.095 54.147 53.050 0.002 0.000 0.735 192 N CB -1.027 37.504 38.487 0.072 0.000 0.924 192 N HN 0.809 nan 8.380 nan 0.000 0.540 193 N N -1.777 116.821 118.700 -0.171 0.000 2.708 193 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 193 N C 1.025 176.330 175.510 -0.341 0.000 1.123 193 N CA 1.738 54.607 53.050 -0.302 0.000 0.739 193 N CB -1.485 36.710 38.487 -0.486 0.000 1.113 193 N HN 0.899 nan 8.380 nan 0.000 0.561 194 G N -0.669 108.031 108.800 -0.167 0.000 2.168 194 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 194 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 194 G C 0.781 175.659 174.900 -0.037 0.000 0.997 194 G CA 0.793 45.847 45.100 -0.077 0.000 0.708 194 G HN 0.614 nan 8.290 nan 0.000 0.520 195 H N 0.078 119.158 119.070 0.016 0.000 2.456 195 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 195 H C 1.749 177.076 175.328 -0.001 0.000 1.079 195 H CA 1.514 57.566 56.048 0.006 0.000 1.322 195 H CB 0.156 29.922 29.762 0.006 0.000 1.388 195 H HN 0.428 nan 8.280 nan 0.000 0.538 196 D N 0.007 120.478 120.400 0.118 0.000 2.328 196 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 196 D C 2.084 178.374 176.300 -0.016 0.000 1.072 196 D CA -0.147 53.878 54.000 0.041 0.000 0.850 196 D CB -0.081 40.732 40.800 0.021 0.000 0.922 196 D HN 0.129 nan 8.370 nan 0.000 0.516 197 L N 1.369 122.600 121.223 0.013 0.000 1.997 197 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 197 L C 2.260 179.112 176.870 -0.031 0.000 1.074 197 L CA 2.137 56.973 54.840 -0.007 0.000 0.763 197 L CB -0.962 41.108 42.059 0.019 0.000 0.890 197 L HN 0.096 nan 8.230 nan 0.000 0.434 198 S N -1.281 114.414 115.700 -0.008 0.000 2.368 198 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 198 S C 2.030 176.638 174.600 0.013 0.000 1.030 198 S CA 1.293 59.494 58.200 0.001 0.000 0.999 198 S CB -1.057 62.142 63.200 -0.003 0.000 0.844 198 S HN 0.385 nan 8.310 nan 0.000 0.459 199 L N 2.003 123.224 121.223 -0.004 0.000 2.093 199 L HA 0.268 4.608 4.340 -0.000 0.000 0.208 199 L C 2.665 179.525 176.870 -0.016 0.000 1.085 199 L CA 1.529 56.388 54.840 0.032 0.000 0.755 199 L CB -1.206 40.860 42.059 0.012 0.000 0.904 199 L HN 0.374 nan 8.230 nan 0.000 0.435 200 A N -0.584 122.115 122.820 -0.203 0.000 1.930 200 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 200 A C 2.242 179.625 177.584 -0.335 0.000 1.175 200 A CA 1.813 53.511 52.037 -0.565 0.000 0.627 200 A CB -0.815 17.436 19.000 -1.248 0.000 0.815 200 A HN 0.481 nan 8.150 nan 0.000 0.443 201 L N -1.966 119.205 121.223 -0.086 0.000 2.083 201 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 201 L C 2.601 179.623 176.870 0.253 0.000 1.083 201 L CA 1.701 56.628 54.840 0.145 0.000 0.752 201 L CB -0.620 41.509 42.059 0.117 0.000 0.899 201 L HN 0.615 nan 8.230 nan 0.000 0.433 202 Y N 0.340 120.674 120.300 0.058 0.000 2.163 202 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 202 Y C 2.369 178.320 175.900 0.085 0.000 1.136 202 Y CA 1.509 59.653 58.100 0.072 0.000 1.147 202 Y CB -0.499 37.977 38.460 0.026 0.000 0.987 202 Y HN -0.170 nan 8.280 nan 0.000 0.509 203 V N 0.086 119.952 119.914 -0.080 0.000 2.343 203 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 203 V C 2.237 178.318 176.094 -0.022 0.000 1.051 203 V CA 2.102 64.304 62.300 -0.164 0.000 1.036 203 V CB -1.035 30.740 31.823 -0.080 0.000 0.654 203 V HN 0.489 nan 8.190 nan 0.000 0.451 204 F N 1.457 121.393 119.950 -0.022 0.000 2.134 204 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 204 F C 2.176 178.040 175.800 0.106 0.000 1.097 204 F CA 2.142 60.214 58.000 0.120 0.000 1.264 204 F CB -0.349 38.812 39.000 0.268 0.000 1.001 204 F HN 0.305 nan 8.300 nan 0.000 0.479 205 D N -0.377 120.149 120.400 0.211 0.000 2.144 205 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 205 D C 2.037 178.277 176.300 -0.100 0.000 0.984 205 D CA 1.408 55.479 54.000 0.118 0.000 0.834 205 D CB -0.063 40.922 40.800 0.308 0.000 0.955 205 D HN 0.228 nan 8.370 nan 0.000 0.465 206 E N -0.527 119.578 120.200 -0.158 0.000 2.110 206 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 206 E C 1.878 178.382 176.600 -0.161 0.000 0.988 206 E CA 0.620 56.904 56.400 -0.192 0.000 0.804 206 E CB -0.523 28.997 29.700 -0.300 0.000 0.745 206 E HN 0.547 nan 8.360 nan 0.000 0.458 207 Y N 1.540 121.657 120.300 -0.305 0.000 2.181 207 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 207 Y C 2.157 177.819 175.900 -0.398 0.000 1.146 207 Y CA 1.282 59.184 58.100 -0.330 0.000 1.164 207 Y CB -0.403 37.825 38.460 -0.386 0.000 0.982 207 Y HN -0.073 nan 8.280 nan 0.000 0.515 208 L N 0.009 120.854 121.223 -0.631 0.000 2.083 208 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 208 L C 2.485 179.085 176.870 -0.450 0.000 1.083 208 L CA 1.637 56.064 54.840 -0.689 0.000 0.752 208 L CB -0.662 40.971 42.059 -0.709 0.000 0.899 208 L HN 0.319 nan 8.230 nan 0.000 0.433 209 Q N -0.003 119.612 119.800 -0.308 0.000 2.181 209 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 209 Q C 2.031 177.906 176.000 -0.209 0.000 0.980 209 Q CA 1.372 57.054 55.803 -0.201 0.000 0.862 209 Q CB 0.011 28.674 28.738 -0.126 0.000 0.905 209 Q HN 0.491 nan 8.270 nan 0.000 0.429 210 K N -0.532 119.710 120.400 -0.263 0.000 2.314 210 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 210 K C 1.876 178.308 176.600 -0.281 0.000 1.045 210 K CA 1.464 57.614 56.287 -0.228 0.000 0.988 210 K CB 0.397 32.784 32.500 -0.189 0.000 0.783 210 K HN 0.259 nan 8.250 nan 0.000 0.484 211 T N -2.622 111.672 114.554 -0.433 0.000 2.971 211 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 211 T C 1.045 175.564 174.700 -0.301 0.000 1.022 211 T CA -0.356 61.499 62.100 -0.408 0.000 0.980 211 T CB -0.009 68.461 68.868 -0.664 0.000 1.044 211 T HN -0.235 nan 8.240 nan 0.000 0.501 212 V N 0.000 119.734 119.914 -0.300 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.170 62.300 -0.216 0.000 1.235 212 V CB 0.000 31.690 31.823 -0.221 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556