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_B 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 2.757 123.176 120.400 0.032 0.000 2.351 2 D HA 0.505 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 1.125 55.145 54.000 0.034 0.000 0.879 2 D CB 1.597 42.413 40.800 0.026 0.000 1.181 2 D HN 0.738 nan 8.370 nan 0.000 0.448 3 T N -1.836 112.751 114.554 0.055 0.000 2.901 3 T HA 0.168 4.518 4.350 -0.000 0.000 0.293 3 T C 1.118 175.863 174.700 0.074 0.000 1.084 3 T CA -0.829 61.313 62.100 0.070 0.000 1.008 3 T CB 1.243 70.166 68.868 0.093 0.000 1.170 3 T HN 0.479 nan 8.240 nan 0.000 0.509 4 c N 0.676 119.325 118.600 0.081 0.000 2.440 4 c HA -0.022 4.548 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 0.971 57.344 56.329 0.073 0.000 1.738 4 c CB -1.824 40.725 42.510 0.066 0.000 1.987 4 c HN 0.862 nan 8.230 nan 0.000 0.492 5 Y N 2.305 122.604 120.300 -0.001 0.000 2.165 5 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 5 Y C 2.340 178.239 175.900 -0.001 0.000 1.155 5 Y CA 2.497 60.596 58.100 -0.002 0.000 1.164 5 Y CB -0.744 37.714 38.460 -0.003 0.000 0.978 5 Y HN 0.499 nan 8.280 nan 0.000 0.513 6 N N 0.018 118.770 118.700 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 -0.583 119.803 120.400 -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 54.686 54.000 -0.030 0.000 0.829 7 D CB -0.332 40.464 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 30.953 31.823 -0.140 0.000 0.648 8 V HN 0.186 nan 8.190 nan 0.000 0.447 9 A N -0.251 122.417 122.820 -0.253 0.000 1.908 9 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 9 A C 2.219 179.730 177.584 -0.122 0.000 1.181 9 A CA 1.964 53.864 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 -0.767 120.401 121.223 -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 -0.676 41.359 42.059 -0.040 0.000 0.893 10 L HN 0.315 nan 8.230 nan 0.000 0.433 11 D N -0.562 119.810 120.400 -0.048 0.000 2.219 11 D HA -0.121 4.518 4.640 -0.000 0.000 0.205 11 D C 1.812 178.089 176.300 -0.039 0.000 0.970 11 D CA 1.043 55.021 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 1.312 120.580 119.300 -0.052 0.000 2.578 12 C HA 0.316 4.776 4.460 -0.000 0.000 0.285 12 C C 1.394 176.359 174.990 -0.043 0.000 1.297 12 C CA -0.747 58.242 59.018 -0.048 0.000 1.690 12 C CB -1.090 26.614 27.740 -0.060 0.000 1.773 12 C HN 0.119 nan 8.230 nan 0.000 0.594 13 G N 0.213 108.989 108.800 -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 1.597 122.156 120.570 -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 1.229 62.520 61.300 -0.015 0.000 1.430 14 I CB -1.261 36.732 38.000 -0.012 0.000 1.086 14 I HN 0.412 nan 8.210 nan 0.000 0.440 15 T N -0.079 114.466 114.554 -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 0.671 62.764 62.100 -0.012 0.000 1.137 15 T CB -0.082 68.779 68.868 -0.013 0.000 0.879 15 T HN 0.301 nan 8.240 nan 0.000 0.467 16 S N 1.090 116.781 115.700 -0.015 0.000 2.603 16 S HA 0.183 4.652 4.470 -0.000 0.000 0.268 16 S C 0.551 175.143 174.600 -0.012 0.000 1.317 16 S CA -0.660 57.532 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 0.289 nan 8.310 nan 0.000 0.539 17 N N 1.152 119.846 118.700 -0.011 0.000 2.307 17 N HA 0.181 4.921 4.740 -0.000 0.000 0.248 17 N C -1.075 174.430 175.510 -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 -0.425 115.269 115.700 -0.010 0.000 2.656 18 S HA 0.675 5.145 4.470 -0.000 0.000 0.273 18 S C -1.178 173.416 174.600 -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 65.551 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 5.049 4.340 -0.000 0.000 0.257 19 L C 0.822 177.687 176.870 -0.008 0.000 1.504 19 L CA 0.162 54.996 54.840 -0.011 0.000 0.852 19 L CB 0.437 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 1.986 124.802 122.820 -0.007 0.000 1.873 20 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 20 A C 1.237 178.819 177.584 -0.002 0.000 1.186 20 A CA 1.151 53.186 52.037 -0.004 0.000 0.616 20 A CB -0.425 18.573 19.000 -0.004 0.000 0.823 20 A HN 0.604 nan 8.150 nan 0.000 0.442 21 L N -0.969 120.252 121.223 -0.004 0.000 3.762 21 L HA -0.166 4.174 4.340 -0.000 0.000 0.460 21 L C -1.355 175.519 176.870 0.006 0.000 1.255 21 L CA -0.010 54.829 54.840 -0.000 0.000 0.783 21 L CB -1.696 40.362 42.059 -0.000 0.000 1.600 21 L HN 0.386 nan 8.230 nan 0.000 0.862 22 P HA -0.178 nan 4.420 nan 0.000 0.219 22 P C 1.283 178.593 177.300 0.017 0.000 1.146 22 P CA 1.349 64.455 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 -1.137 119.376 120.500 0.020 0.000 2.310 23 R HA 0.113 4.453 4.340 -0.000 0.000 0.202 23 R C 0.539 176.860 176.300 0.034 0.000 0.933 23 R CA 0.157 56.275 56.100 0.031 0.000 1.054 23 R CB -1.070 29.251 30.300 0.036 0.000 0.985 23 R HN 0.161 nan 8.270 nan 0.000 0.489 24 c N 2.332 120.948 118.600 0.027 0.000 2.484 24 c HA 0.333 4.903 4.570 -0.000 0.000 0.494 24 c C 0.046 174.149 174.090 0.022 0.000 1.052 24 c CA -0.898 55.447 56.329 0.026 0.000 1.307 24 c CB -2.300 40.223 42.510 0.020 0.000 1.464 24 c HN 0.580 nan 8.230 nan 0.000 0.564 25 N N -0.324 118.393 118.700 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 1.571 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 0.140 122.981 122.820 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 -0.206 51.867 52.037 0.060 0.000 0.870 26 A CB -0.510 18.496 19.000 0.011 0.000 0.927 26 A HN 0.340 nan 8.150 nan 0.000 0.497 27 V N 1.466 121.440 119.914 0.101 0.000 2.508 27 V HA 0.378 4.498 4.120 -0.000 0.000 0.281 27 V C -0.172 176.037 176.094 0.193 0.000 1.041 27 V CA 0.183 62.542 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 0.962 121.283 120.300 0.034 0.000 2.655 28 Y HA 0.734 5.284 4.550 -0.000 0.000 0.336 28 Y C 0.721 176.668 175.900 0.077 0.000 1.154 28 Y CA -0.798 57.325 58.100 0.039 0.000 1.055 28 Y CB 1.432 39.896 38.460 0.007 0.000 1.295 28 Y HN 0.794 nan 8.280 nan 0.000 0.465 29 G N 0.890 109.797 108.800 0.179 0.000 2.203 29 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.263 29 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.263 29 G C 0.082 175.035 174.900 0.089 0.000 1.012 29 G CA 0.643 45.805 45.100 0.103 0.000 0.749 29 G HN 1.058 nan 8.290 nan 0.000 0.512 30 E N -3.031 117.230 120.200 0.102 0.000 2.539 30 E HA -0.308 4.042 4.350 -0.000 0.000 0.253 30 E C 0.375 177.013 176.600 0.063 0.000 1.145 30 E CA 0.684 57.142 56.400 0.097 0.000 0.738 30 E CB -1.374 28.440 29.700 0.192 0.000 1.308 30 E HN 0.929 nan 8.360 nan 0.000 0.409 31 Y N 0.780 121.024 120.300 -0.093 0.000 2.721 31 Y HA 0.121 4.671 4.550 -0.000 0.000 0.329 31 Y C 1.549 177.400 175.900 -0.083 0.000 1.211 31 Y CA 1.986 60.014 58.100 -0.120 0.000 1.512 31 Y CB 0.456 38.789 38.460 -0.212 0.000 1.249 31 Y HN 0.260 nan 8.280 nan 0.000 0.549 32 G N 2.769 111.227 108.800 -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 0.646 45.503 45.100 -0.405 0.000 0.625 32 G HN 0.647 nan 8.290 nan 0.000 0.527 33 S N -0.189 115.390 115.700 -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 -0.041 118.993 119.070 -0.059 0.000 2.622 34 H HA 0.533 5.089 4.556 -0.000 0.000 0.363 34 H C 0.794 176.087 175.328 -0.058 0.000 1.151 34 H CA 0.140 56.170 56.048 -0.029 0.000 1.184 34 H CB 1.151 30.927 29.762 0.024 0.000 1.643 34 H HN 0.435 nan 8.280 nan 0.000 0.531 35 G N 1.861 110.711 108.800 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 0.243 175.116 174.900 -0.045 0.000 1.367 35 G CA -0.136 44.968 45.100 0.007 0.000 0.871 35 G HN 0.685 nan 8.290 nan 0.000 0.560 36 N N -0.386 118.278 118.700 -0.060 0.000 2.204 36 N HA 0.134 4.874 4.740 -0.000 0.000 0.219 36 N C 1.965 177.422 175.510 -0.089 0.000 1.151 36 N CA 0.651 53.666 53.050 -0.057 0.000 0.867 36 N CB 1.111 39.597 38.487 -0.002 0.000 1.043 36 N HN 0.545 nan 8.380 nan 0.000 0.516 37 V N 1.324 121.158 119.914 -0.134 0.000 2.332 37 V HA -0.227 3.893 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 2.311 64.531 62.300 -0.134 0.000 1.038 37 V CB -0.440 31.307 31.823 -0.127 0.000 0.651 37 V HN 0.299 nan 8.190 nan 0.000 0.450 38 A N 0.022 122.644 122.820 -0.330 0.000 1.902 38 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 38 A C 2.474 179.992 177.584 -0.109 0.000 1.181 38 A CA 2.805 54.634 52.037 -0.346 0.000 0.623 38 A CB -1.226 17.398 19.000 -0.628 0.000 0.818 38 A HN 0.741 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 1.559 176.263 174.700 0.007 0.000 1.059 39 T CA 1.276 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 1.020 121.231 120.200 0.017 0.000 2.110 40 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 40 E C 2.110 178.753 176.600 0.072 0.000 0.988 40 E CA 0.595 57.031 56.400 0.060 0.000 0.804 40 E CB -0.468 29.273 29.700 0.067 0.000 0.745 40 E HN 0.392 nan 8.360 nan 0.000 0.458 41 L N 1.437 122.701 121.223 0.069 0.000 2.046 41 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 41 L C 2.212 179.162 176.870 0.132 0.000 1.077 41 L CA 1.682 56.601 54.840 0.132 0.000 0.747 41 L CB -0.339 41.824 42.059 0.173 0.000 0.896 41 L HN 0.060 nan 8.230 nan 0.000 0.432 42 Q N -0.949 118.888 119.800 0.061 0.000 2.084 42 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 42 Q C 2.221 178.225 176.000 0.008 0.000 0.978 42 Q CA 1.596 57.393 55.803 -0.009 0.000 0.844 42 Q CB -0.381 28.320 28.738 -0.062 0.000 0.898 42 Q HN 0.659 nan 8.270 nan 0.000 0.426 43 A N -0.098 122.753 122.820 0.051 0.000 2.067 43 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 43 A C 1.766 179.458 177.584 0.180 0.000 1.158 43 A CA 0.939 53.024 52.037 0.080 0.000 0.661 43 A CB -0.544 18.508 19.000 0.087 0.000 0.801 43 A HN 0.431 nan 8.150 nan 0.000 0.452 44 Y N 0.435 120.761 120.300 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 -0.649 37.831 38.460 0.033 0.000 0.998 44 Y HN 0.313 nan 8.280 nan 0.000 0.532 45 A N 0.091 122.997 122.820 0.143 0.000 1.898 45 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 45 A C 2.345 179.983 177.584 0.089 0.000 1.181 45 A CA 1.814 53.879 52.037 0.048 0.000 0.620 45 A CB -0.674 18.308 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 4.185 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 1.507 57.861 56.287 0.112 0.000 0.933 46 K CB -0.270 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 -0.139 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 56.797 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 -1.547 117.486 119.070 -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 1.853 57.876 56.048 -0.041 0.000 1.332 48 H CB -0.170 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 -0.154 4.186 4.340 -0.000 0.000 0.208 49 L C 1.783 178.795 176.870 0.236 0.000 1.073 49 L CA 1.795 56.783 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 -0.942 119.344 120.200 0.143 0.000 2.051 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 50 E C 2.184 178.748 176.600 -0.061 0.000 0.991 50 E CA 0.970 57.417 56.400 0.079 0.000 0.799 50 E CB -0.141 29.578 29.700 0.032 0.000 0.748 50 E HN 0.327 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 -0.914 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 -0.266 115.381 115.700 -0.088 0.000 2.370 52 S HA -0.179 4.291 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 1.028 59.235 58.200 0.011 0.000 1.011 52 S CB -0.628 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 2.148 122.440 120.300 -0.013 0.000 2.314 53 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 53 Y C 2.423 178.237 175.900 -0.143 0.000 1.129 53 Y CA 1.007 59.080 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 -0.595 119.665 120.400 -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 1.596 55.227 54.000 -0.615 0.000 0.827 54 D CB -0.647 39.274 40.800 -1.465 0.000 0.966 54 D HN 0.435 nan 8.370 nan 0.000 0.456 55 Y N 0.271 120.470 120.300 -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 -0.200 57.972 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 0.295 121.642 121.223 0.206 0.000 2.046 56 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 56 L C 1.936 178.898 176.870 0.153 0.000 1.077 56 L CA 1.614 56.544 54.840 0.151 0.000 0.747 56 L CB -0.645 41.455 42.059 0.068 0.000 0.896 56 L HN 0.200 nan 8.230 nan 0.000 0.432 57 L N -1.518 119.782 121.223 0.130 0.000 2.093 57 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 57 L C 2.458 179.400 176.870 0.121 0.000 1.085 57 L CA 1.160 56.070 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 -0.134 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 59.314 58.200 -0.053 0.000 0.988 58 S CB -0.214 62.559 63.200 -0.710 0.000 0.838 58 S HN 0.489 nan 8.310 nan 0.000 0.462 59 A N 1.581 124.548 122.820 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 1.764 54.014 52.037 0.354 0.000 0.623 59 A CB -1.049 18.132 19.000 0.303 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 A N -1.475 121.457 122.820 0.186 0.000 1.877 60 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 60 A C 2.150 179.796 177.584 0.103 0.000 1.186 60 A CA 1.659 53.775 52.037 0.132 0.000 0.620 60 A CB -0.904 18.163 19.000 0.110 0.000 0.822 60 A HN 0.709 nan 8.150 nan 0.000 0.443 61 Y N -0.455 119.818 120.300 -0.045 0.000 2.165 61 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 61 Y C 1.744 177.481 175.900 -0.273 0.000 1.155 61 Y CA 1.856 59.834 58.100 -0.204 0.000 1.164 61 Y CB -0.520 37.727 38.460 -0.356 0.000 0.978 61 Y HN 0.286 nan 8.280 nan 0.000 0.513 62 F N -0.366 119.594 119.950 0.018 0.000 2.771 62 F HA -0.044 4.482 4.527 -0.000 0.000 0.299 62 F C 1.633 177.419 175.800 -0.024 0.000 1.177 62 F CA 0.900 58.886 58.000 -0.025 0.000 1.450 62 F CB -0.268 38.851 39.000 0.199 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 4.727 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 52.863 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 -0.447 118.179 118.700 -0.124 0.000 2.424 64 N HA -0.047 4.693 4.740 -0.000 0.000 0.257 64 N C 1.113 176.560 175.510 -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 -1.348 118.911 120.300 -0.069 0.000 2.421 65 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 65 Y C 1.488 177.357 175.900 -0.052 0.000 1.136 65 Y CA 0.939 59.013 58.100 -0.044 0.000 1.255 65 Y CB -0.326 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 0.523 119.769 119.800 -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 1.994 57.397 55.803 -0.667 0.000 0.841 66 Q CB -0.152 28.165 28.738 -0.701 0.000 0.915 66 Q HN 0.712 nan 8.270 nan 0.000 0.455 67 T N -1.210 113.134 114.554 -0.350 0.000 2.770 67 T HA -0.115 4.235 4.350 -0.000 0.000 0.258 67 T C 0.960 175.626 174.700 -0.057 0.000 1.039 67 T CA 0.775 62.742 62.100 -0.223 0.000 1.143 67 T CB -0.478 68.138 68.868 -0.420 0.000 0.866 67 T HN 0.278 nan 8.240 nan 0.000 0.428 68 N N 1.548 120.220 118.700 -0.046 0.000 2.699 68 N HA -0.150 4.590 4.740 -0.000 0.000 0.256 68 N C -1.180 174.410 175.510 0.134 0.000 0.993 68 N CA 0.210 53.292 53.050 0.054 0.000 0.759 68 N CB -0.738 37.779 38.487 0.050 0.000 0.906 68 N HN 0.359 nan 8.380 nan 0.000 0.541 69 R N 0.503 121.129 120.500 0.211 0.000 2.423 69 R HA 0.406 4.746 4.340 -0.000 0.000 0.293 69 R C 1.097 177.565 176.300 0.280 0.000 1.196 69 R CA 0.300 56.568 56.100 0.280 0.000 1.262 69 R CB 0.331 30.828 30.300 0.329 0.000 1.116 69 R HN 0.353 nan 8.270 nan 0.000 0.566 70 A N 1.901 124.836 122.820 0.191 0.000 1.978 70 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 70 A C 2.012 179.658 177.584 0.104 0.000 1.170 70 A CA 1.956 54.076 52.037 0.138 0.000 0.636 70 A CB -0.330 18.723 19.000 0.089 0.000 0.810 70 A HN 0.654 nan 8.150 nan 0.000 0.448 71 G N -1.374 107.476 108.800 0.084 0.000 2.394 71 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 71 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 71 G C 1.327 176.168 174.900 -0.098 0.000 1.176 71 G CA 0.949 46.012 45.100 -0.061 0.000 0.786 71 G HN 0.418 nan 8.290 nan 0.000 0.533 72 F N 1.244 121.148 119.950 -0.078 0.000 2.171 72 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 72 F C 3.092 178.936 175.800 0.073 0.000 1.090 72 F CA 1.372 59.284 58.000 -0.146 0.000 1.293 72 F CB -0.400 38.288 39.000 -0.520 0.000 1.013 72 F HN 0.194 nan 8.300 nan 0.000 0.486 73 S N -0.179 115.733 115.700 0.352 0.000 2.368 73 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 73 S C 2.241 176.982 174.600 0.236 0.000 1.030 73 S CA 1.502 59.927 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 0.510 120.975 120.400 0.108 0.000 2.097 74 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 74 K C 2.249 178.832 176.600 -0.027 0.000 1.049 74 K CA 1.299 57.603 56.287 0.027 0.000 0.933 74 K CB -0.341 32.139 32.500 -0.033 0.000 0.717 74 K HN 0.472 nan 8.250 nan 0.000 0.442 75 L N 0.170 121.329 121.223 -0.106 0.000 2.017 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 75 L C 1.967 178.684 176.870 -0.256 0.000 1.073 75 L CA 1.516 56.204 54.840 -0.252 0.000 0.745 75 L CB -0.250 41.546 42.059 -0.438 0.000 0.894 75 L HN 0.164 nan 8.230 nan 0.000 0.432 76 F N 0.121 120.069 119.950 -0.002 0.000 2.259 76 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 76 F C 2.521 178.348 175.800 0.045 0.000 1.088 76 F CA 1.279 59.299 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 0.069 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 -0.191 4.129 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 0.146 120.555 120.400 0.015 0.000 2.057 78 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 78 K C 2.011 178.601 176.600 -0.018 0.000 1.050 78 K CA 1.333 57.611 56.287 -0.016 0.000 0.935 78 K CB -0.141 32.322 32.500 -0.062 0.000 0.715 78 K HN 0.159 nan 8.250 nan 0.000 0.439 79 L N 0.551 121.720 121.223 -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 1.357 56.103 54.840 -0.156 0.000 0.752 79 L CB -0.539 41.120 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 -0.169 63.141 63.200 0.184 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 1.205 55.284 54.000 0.132 0.000 0.829 81 D CB -0.428 40.418 40.800 0.077 0.000 0.961 81 D HN 0.643 nan 8.370 nan 0.000 0.460 82 E N 0.596 120.875 120.200 0.132 0.000 2.072 82 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 82 E C 2.101 178.803 176.600 0.169 0.000 0.985 82 E CA 0.966 57.434 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 0.650 121.982 121.300 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 0.029 0.000 1.200 84 W CA 1.793 59.144 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 0.904 116.653 115.700 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 1.402 59.575 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 0.762 121.110 120.400 -0.086 0.000 2.148 86 K HA 0.021 4.341 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 1.348 57.543 56.287 -0.154 0.000 0.942 86 K CB -1.290 31.058 32.500 -0.252 0.000 0.724 86 K HN 0.426 nan 8.250 nan 0.000 0.446 87 T N 2.056 116.508 114.554 -0.170 0.000 2.684 87 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 87 T C 2.053 176.648 174.700 -0.176 0.000 1.036 87 T CA 1.205 63.212 62.100 -0.155 0.000 1.148 87 T CB -0.170 68.588 68.868 -0.182 0.000 0.863 87 T HN 0.134 nan 8.240 nan 0.000 0.436 88 I N 0.905 121.307 120.570 -0.280 0.000 2.252 88 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 88 I C 2.445 178.516 176.117 -0.076 0.000 1.102 88 I CA 1.335 62.511 61.300 -0.207 0.000 1.385 88 I CB -0.339 37.495 38.000 -0.276 0.000 1.064 88 I HN 0.223 nan 8.210 nan 0.000 0.414 89 D N 1.249 121.623 120.400 -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 1.384 55.421 54.000 0.062 0.000 0.829 89 D CB 0.020 40.868 40.800 0.079 0.000 0.961 89 D HN 0.270 nan 8.370 nan 0.000 0.460 90 I N 0.075 120.739 120.570 0.157 0.000 2.252 90 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 90 I C 2.260 178.438 176.117 0.101 0.000 1.102 90 I CA 0.612 62.036 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 0.766 121.347 120.570 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 -0.008 0.000 1.097 91 I CA 1.596 62.882 61.300 -0.024 0.000 1.363 91 I CB -0.343 37.637 38.000 -0.034 0.000 1.051 91 I HN 0.170 nan 8.210 nan 0.000 0.413 92 K N -0.600 119.801 120.400 0.002 0.000 2.148 92 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 92 K C 2.107 178.669 176.600 -0.063 0.000 1.050 92 K CA 1.339 57.614 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 0.338 nan 8.250 nan 0.000 0.446 93 H N 0.301 119.296 119.070 -0.125 0.000 2.357 93 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 93 H C 1.834 177.040 175.328 -0.202 0.000 1.082 93 H CA 1.199 57.093 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 0.206 120.119 119.914 -0.002 0.000 2.287 94 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 94 V C 2.627 178.678 176.094 -0.071 0.000 1.053 94 V CA 2.372 64.676 62.300 0.007 0.000 1.027 94 V CB -0.869 30.972 31.823 0.030 0.000 0.646 94 V HN 0.799 nan 8.190 nan 0.000 0.447 95 T N -1.898 112.607 114.554 -0.082 0.000 2.942 95 T HA -0.196 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 1.419 63.471 62.100 -0.080 0.000 1.139 95 T CB -0.260 68.579 68.868 -0.050 0.000 0.883 95 T HN 0.471 nan 8.240 nan 0.000 0.468 96 K N 0.870 121.140 120.400 -0.217 0.000 2.097 96 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 96 K C 1.989 178.416 176.600 -0.289 0.000 1.049 96 K CA 0.805 56.934 56.287 -0.264 0.000 0.933 96 K CB 0.042 32.299 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 0.073 4.413 4.340 -0.000 0.000 0.214 97 R C 0.803 176.914 176.300 -0.315 0.000 0.961 97 R CA 0.769 56.547 56.100 -0.536 0.000 1.086 97 R CB 0.030 29.645 30.300 -1.142 0.000 1.037 97 R HN 0.575 nan 8.270 nan 0.000 0.493 98 G N 1.130 109.845 108.800 -0.142 0.000 2.141 98 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 98 G HA3 -0.270 3.690 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 0.424 45.505 45.100 -0.032 0.000 0.662 98 G HN 0.415 nan 8.290 nan 0.000 0.527 99 D N 0.366 120.796 120.400 0.049 0.000 2.569 99 D HA 0.720 5.360 4.640 -0.000 0.000 0.266 99 D C 0.430 176.750 176.300 0.032 0.000 1.164 99 D CA -0.220 53.835 54.000 0.091 0.000 1.071 99 D CB 0.849 41.780 40.800 0.218 0.000 1.183 99 D HN 0.491 nan 8.370 nan 0.000 0.613 100 K N -0.080 120.332 120.400 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 1.918 34.423 32.500 0.008 0.000 1.238 100 K HN 0.258 nan 8.250 nan 0.000 0.428 101 M N 3.021 122.580 119.600 -0.068 0.000 2.228 101 M HA 0.208 4.687 4.480 -0.000 0.000 0.351 101 M C -0.986 175.198 176.300 -0.194 0.000 1.233 101 M CA 0.054 55.237 55.300 -0.194 0.000 1.129 101 M CB 0.385 32.792 32.600 -0.321 0.000 1.604 101 M HN 0.763 nan 8.290 nan 0.000 0.457 102 N N 4.251 122.810 118.700 -0.235 0.000 2.483 102 N HA 0.245 4.984 4.740 -0.000 0.000 0.267 102 N C -0.854 174.540 175.510 -0.192 0.000 0.998 102 N CA -0.361 52.620 53.050 -0.116 0.000 0.918 102 N CB 0.238 38.688 38.487 -0.063 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 1.557 177.323 175.800 -0.057 0.000 1.177 103 F CA 0.300 58.289 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 -0.197 120.218 120.400 0.025 0.000 2.462 104 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 104 D C 0.251 176.346 176.300 -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 0.732 120.387 119.800 -0.242 0.000 2.304 105 Q HA 0.093 4.433 4.340 -0.000 0.000 0.260 105 Q C -0.728 175.095 176.000 -0.294 0.000 0.965 105 Q CA 0.189 55.858 55.803 -0.223 0.000 0.898 105 Q CB 0.346 29.021 28.738 -0.106 0.000 1.196 105 Q HN 0.152 nan 8.270 nan 0.000 0.402 106 H N 1.339 120.427 119.070 0.029 0.000 2.502 106 H HA 0.362 4.918 4.556 -0.000 0.000 0.338 106 H C -0.555 174.791 175.328 0.030 0.000 1.155 106 H CA -0.504 55.562 56.048 0.029 0.000 1.237 106 H CB 1.880 31.656 29.762 0.022 0.000 1.534 106 H HN 0.684 nan 8.280 nan 0.000 0.523 107 S N -0.114 115.684 115.700 0.163 0.000 2.610 107 S HA 0.082 4.551 4.470 -0.000 0.000 0.273 107 S C 1.273 175.912 174.600 0.065 0.000 1.274 107 S CA -0.043 58.214 58.200 0.095 0.000 1.023 107 S CB 0.608 63.839 63.200 0.051 0.000 0.962 107 S HN 0.786 nan 8.310 nan 0.000 0.523 108 T N 1.855 116.446 114.554 0.061 0.000 3.057 108 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 108 T C 0.984 175.636 174.700 -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 0.121 0.000 0.934 108 T HN 0.615 nan 8.240 nan 0.000 0.497 109 M N 2.657 122.094 119.600 -0.272 0.000 2.356 109 M HA 0.134 4.614 4.480 -0.000 0.000 0.348 109 M C -0.644 175.509 176.300 -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 4.970 125.261 120.400 -0.181 0.000 2.307 110 K HA 0.142 4.462 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 0.283 56.508 56.287 -0.103 0.000 0.996 110 K CB -0.370 32.089 32.500 -0.068 0.000 0.994 110 K HN 0.719 nan 8.250 nan 0.000 0.452 111 T N 1.193 115.699 114.554 -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 0.475 177.067 176.600 -0.015 0.000 1.143 112 E CA 0.273 56.660 56.400 -0.022 0.000 0.994 112 E CB -0.204 29.486 29.700 -0.017 0.000 0.973 112 E HN 1.357 nan 8.360 nan 0.000 0.457 113 R N -0.098 120.395 120.500 -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 56.045 56.100 -0.006 0.000 0.847 113 R CB -0.130 30.164 30.300 -0.011 0.000 1.127 113 R HN 1.354 nan 8.270 nan 0.000 0.465 114 K N 2.929 123.334 120.400 0.009 0.000 2.640 114 K HA 0.446 4.766 4.320 -0.000 0.000 0.245 114 K C -0.716 175.900 176.600 0.027 0.000 0.962 114 K CA -0.845 55.447 56.287 0.009 0.000 0.896 114 K CB 0.690 33.193 32.500 0.005 0.000 1.147 114 K HN 0.767 nan 8.250 nan 0.000 0.445 115 N N 1.232 119.944 118.700 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 0.063 0.000 1.236 115 N CA 0.244 53.319 53.050 0.042 0.000 0.879 115 N CB 0.418 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 1.142 121.424 120.300 -0.031 0.000 2.350 116 Y HA 0.134 4.684 4.550 -0.000 0.000 0.340 116 Y C 0.400 176.268 175.900 -0.054 0.000 1.006 116 Y CA -0.573 57.507 58.100 -0.034 0.000 1.166 116 Y CB 0.536 38.974 38.460 -0.036 0.000 1.168 116 Y HN 0.430 nan 8.280 nan 0.000 0.502 117 T N 2.329 116.731 114.554 -0.254 0.000 2.794 117 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 117 T C 0.635 175.148 174.700 -0.312 0.000 0.987 117 T CA -0.340 61.646 62.100 -0.190 0.000 0.993 117 T CB 1.745 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 2.213 124.928 122.820 -0.175 0.000 2.021 118 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 118 A C 0.803 177.996 177.584 -0.650 0.000 1.163 118 A CA 0.181 52.082 52.037 -0.227 0.000 0.676 118 A CB -0.431 18.533 19.000 -0.060 0.000 0.818 118 A HN 0.828 nan 8.150 nan 0.000 0.453 119 E N 2.213 121.938 120.200 -0.791 0.000 1.932 119 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 119 E C -0.778 175.369 176.600 -0.756 0.000 1.159 119 E CA 0.004 55.600 56.400 -1.341 0.000 0.905 119 E CB 0.105 29.324 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 -0.634 0.000 2.416 120 N HA 0.175 4.915 4.740 -0.000 0.000 0.276 120 N C -0.645 174.878 175.510 0.023 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 -0.353 118.773 119.070 0.094 0.000 2.597 121 H HA 0.278 4.833 4.556 -0.000 0.000 0.370 121 H C 0.047 175.508 175.328 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 1.464 57.941 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 4.171 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 1.876 56.906 54.840 0.317 0.000 0.747 123 L CB -0.385 41.836 42.059 0.269 0.000 0.896 123 L HN 0.099 nan 8.230 nan 0.000 0.432 124 E N -0.384 119.885 120.200 0.115 0.000 2.085 124 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 124 E C 2.161 178.784 176.600 0.037 0.000 0.994 124 E CA 1.235 57.562 56.400 -0.123 0.000 0.801 124 E CB -0.332 29.035 29.700 -0.556 0.000 0.743 124 E HN 0.672 nan 8.360 nan 0.000 0.453 125 A N 1.094 124.020 122.820 0.177 0.000 1.902 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 125 A C 2.191 180.058 177.584 0.471 0.000 1.181 125 A CA 1.071 53.328 52.037 0.367 0.000 0.623 125 A CB -0.605 18.781 19.000 0.643 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 0.931 55.946 54.840 0.291 0.000 0.755 126 L CB -0.546 41.673 42.059 0.266 0.000 0.904 126 L HN 0.439 nan 8.230 nan 0.000 0.435 127 A N 0.158 123.076 122.820 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 1.991 54.091 52.037 0.104 0.000 0.623 127 A CB -0.368 18.675 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 0.085 4.405 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 1.446 57.804 56.287 0.118 0.000 0.938 128 K CB -0.533 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 0.589 123.621 122.820 0.353 0.000 1.902 129 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 129 A C 2.085 179.785 177.584 0.194 0.000 1.181 129 A CA 1.608 53.866 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 0.225 121.522 121.223 0.124 0.000 2.017 130 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 130 L C 1.699 178.606 176.870 0.061 0.000 1.073 130 L CA 2.620 57.497 54.840 0.062 0.000 0.745 130 L CB -0.728 41.357 42.059 0.043 0.000 0.894 130 L HN 0.353 nan 8.230 nan 0.000 0.432 131 D N -0.804 119.643 120.400 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 -1.263 113.380 114.554 0.149 0.000 2.867 132 T HA -0.112 4.237 4.350 -0.000 0.000 0.268 132 T C 1.795 176.558 174.700 0.105 0.000 1.057 132 T CA 0.748 62.943 62.100 0.160 0.000 1.136 132 T CB -0.045 69.002 68.868 0.299 0.000 0.874 132 T HN -0.029 nan 8.240 nan 0.000 0.466 133 Q N 1.239 121.099 119.800 0.100 0.000 2.123 133 Q HA 0.073 4.413 4.340 -0.000 0.000 0.199 133 Q C 2.362 178.292 176.000 -0.118 0.000 0.966 133 Q CA 1.120 56.922 55.803 -0.000 0.000 0.845 133 Q CB -0.211 28.530 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 1.105 57.315 56.287 -0.128 0.000 0.933 134 K CB -0.013 32.440 32.500 -0.078 0.000 0.717 134 K HN 0.267 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 0.763 57.121 56.400 -0.071 0.000 0.801 135 E CB 0.022 29.707 29.700 -0.026 0.000 0.750 135 E HN 0.208 nan 8.360 nan 0.000 0.452 136 L N 0.462 121.622 121.223 -0.104 0.000 2.083 136 L HA -0.168 4.172 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 1.136 55.934 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 -0.211 122.331 122.820 -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 -0.417 0.000 1.181 137 A CA 1.488 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 -0.360 0.000 2.208 138 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 138 E C 2.198 178.766 176.600 -0.052 0.000 0.988 138 E CA 0.898 57.136 56.400 -0.272 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 1.253 121.719 120.500 -0.057 0.000 2.092 139 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 139 R C 1.991 178.204 176.300 -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 -0.250 122.489 122.820 -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 1.247 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 -1.446 118.519 119.950 0.026 0.000 2.134 141 F HA -0.131 4.395 4.527 -0.000 0.000 0.299 141 F C 2.194 178.039 175.800 0.075 0.000 1.097 141 F CA 0.749 58.768 58.000 0.032 0.000 1.264 141 F CB -1.348 37.671 39.000 0.032 0.000 1.001 141 F HN 0.470 nan 8.300 nan 0.000 0.479 142 Y N 0.569 120.963 120.300 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 1.573 59.709 58.100 0.062 0.000 1.148 142 Y CB -0.612 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 -0.133 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 1.863 120.876 119.070 -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 0.307 120.842 120.500 0.059 0.000 2.092 145 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 145 R C 2.300 178.515 176.300 -0.140 0.000 1.119 145 R CA 1.676 57.763 56.100 -0.023 0.000 0.970 145 R CB -0.020 30.258 30.300 -0.037 0.000 0.864 145 R HN 0.213 nan 8.270 nan 0.000 0.440 146 E N 0.259 120.305 120.200 -0.257 0.000 2.153 146 E HA -0.104 4.246 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 1.568 57.810 56.400 -0.264 0.000 0.811 146 E CB -0.078 29.394 29.700 -0.381 0.000 0.746 146 E HN 0.437 nan 8.360 nan 0.000 0.466 147 A N -0.664 122.051 122.820 -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 53.639 52.037 -0.174 0.000 0.683 147 A CB -0.247 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 -5.769 108.686 114.554 -0.166 0.000 3.144 148 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 148 T C 0.875 175.603 174.700 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 -0.219 120.276 120.500 -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 0.196 56.292 56.100 -0.007 0.000 1.623 149 R CB 0.095 30.394 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 0.028 175.501 175.510 -0.061 0.000 1.019 150 N CA 0.892 53.905 53.050 -0.062 0.000 0.881 150 N CB 0.382 38.815 38.487 -0.090 0.000 0.972 150 N HN -0.019 nan 8.380 nan 0.000 0.435 151 S N 0.022 115.684 115.700 -0.064 0.000 2.498 151 S HA 0.197 4.667 4.470 -0.000 0.000 0.317 151 S C 0.833 175.356 174.600 -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 0.881 176.611 176.000 -0.449 0.000 0.985 152 Q CA 2.120 57.696 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 0.982 122.200 121.223 -0.009 0.000 2.349 154 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 154 L C -1.314 175.603 176.870 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 43.613 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 -1.720 173.604 175.328 -0.006 0.000 1.003 155 H CA -0.365 55.667 56.048 -0.026 0.000 1.466 155 H CB 0.901 30.650 29.762 -0.021 0.000 1.673 155 H HN 0.650 nan 8.280 nan 0.000 0.512 156 D N 6.780 126.984 120.400 -0.326 0.000 2.404 156 D HA 0.162 4.802 4.640 -0.000 0.000 0.267 156 D C -2.014 174.115 176.300 -0.284 0.000 1.194 156 D CA -1.813 52.060 54.000 -0.212 0.000 0.910 156 D CB 1.862 42.627 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 1.062 178.325 177.300 -0.062 0.000 1.167 157 P CA 0.259 63.229 63.100 -0.216 0.000 0.770 157 P CB 0.825 32.439 31.700 -0.142 0.000 0.837 158 E N 0.582 120.774 120.200 -0.013 0.000 2.046 158 E HA -0.104 4.245 4.350 -0.000 0.000 0.190 158 E C 1.927 178.587 176.600 0.100 0.000 0.982 158 E CA 0.869 57.309 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 0.084 nan 8.360 nan 0.000 0.449 159 I N 1.344 121.952 120.570 0.063 0.000 2.226 159 I HA -0.201 3.968 4.170 -0.000 0.000 0.245 159 I C 2.566 178.721 176.117 0.062 0.000 1.100 159 I CA 1.141 62.505 61.300 0.107 0.000 1.374 159 I CB -1.625 36.431 38.000 0.093 0.000 1.057 159 I HN 0.026 nan 8.210 nan 0.000 0.413 160 A N 0.375 123.146 122.820 -0.081 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 2.148 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 0.456 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 4.145 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 2.107 57.979 55.803 0.116 0.000 0.847 161 Q CB -0.611 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 0.310 120.631 120.300 0.036 0.000 2.145 162 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 162 Y C 1.567 177.541 175.900 0.124 0.000 1.145 162 Y CA 1.848 59.955 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 -0.050 121.187 121.223 0.024 0.000 2.046 163 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 163 L C 2.423 179.373 176.870 0.134 0.000 1.077 163 L CA 1.792 56.672 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 -0.259 120.025 120.200 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 1.869 178.396 176.600 -0.122 0.000 0.979 165 E CA 0.798 57.183 56.400 -0.026 0.000 0.807 165 E CB 0.094 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 -0.924 119.142 120.200 -0.223 0.000 2.400 166 E HA 0.068 4.417 4.350 -0.000 0.000 0.195 166 E C 1.236 177.326 176.600 -0.850 0.000 1.012 166 E CA 0.329 56.418 56.400 -0.518 0.000 0.875 166 E CB 0.190 29.467 29.700 -0.706 0.000 0.859 166 E HN 0.225 nan 8.360 nan 0.000 0.498 167 F N -0.754 119.016 119.950 -0.300 0.000 2.347 167 F HA 0.249 4.776 4.527 -0.000 0.000 0.266 167 F C 2.047 177.496 175.800 -0.585 0.000 0.884 167 F CA -0.310 57.432 58.000 -0.430 0.000 1.123 167 F CB -0.276 38.602 39.000 -0.203 0.000 1.098 167 F HN -0.177 nan 8.300 nan 0.000 0.803 168 I N 0.954 121.520 120.570 -0.007 0.000 2.163 168 I HA -0.290 3.880 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 1.787 63.153 61.300 0.109 0.000 1.347 168 I CB -0.424 37.698 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 1.688 178.281 176.600 -0.012 0.000 0.991 169 E CA 1.465 57.864 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 0.505 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 1.711 178.033 176.300 0.038 0.000 0.965 170 D CA 0.838 54.806 54.000 -0.053 0.000 0.852 170 D CB -0.275 40.461 40.800 -0.108 0.000 0.947 170 D HN 0.394 nan 8.370 nan 0.000 0.494 171 H N 0.706 119.806 119.070 0.050 0.000 2.352 171 H HA -0.074 4.482 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 1.062 57.136 56.048 0.045 0.000 1.311 171 H CB 0.225 30.026 29.762 0.065 0.000 1.377 171 H HN 0.102 nan 8.280 nan 0.000 0.504 172 A N 1.152 124.062 122.820 0.151 0.000 1.908 172 A HA -0.192 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 18.913 19.000 0.079 0.000 0.818 172 A HN 0.340 nan 8.150 nan 0.000 0.445 173 E N 0.228 120.445 120.200 0.028 0.000 2.047 173 E HA -0.158 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 1.279 57.676 56.400 -0.004 0.000 0.799 173 E CB -0.338 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 0.412 120.810 120.400 -0.003 0.000 2.057 174 K HA -0.050 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 0.873 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 0.612 121.168 120.570 -0.024 0.000 2.252 175 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 175 I C 2.530 178.612 176.117 -0.058 0.000 1.102 175 I CA 0.873 62.150 61.300 -0.040 0.000 1.385 175 I CB -0.096 37.886 38.000 -0.030 0.000 1.064 175 I HN 0.062 nan 8.210 nan 0.000 0.414 176 R N 0.949 121.419 120.500 -0.051 0.000 2.081 176 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 176 R C 2.121 178.352 176.300 -0.116 0.000 1.131 176 R CA 2.163 58.227 56.100 -0.061 0.000 0.960 176 R CB -1.074 29.203 30.300 -0.039 0.000 0.856 176 R HN 0.202 nan 8.270 nan 0.000 0.436 177 T N 1.121 115.582 114.554 -0.156 0.000 2.708 177 T HA -0.074 4.275 4.350 -0.000 0.000 0.266 177 T C 1.738 176.125 174.700 -0.521 0.000 1.037 177 T CA 1.647 63.566 62.100 -0.303 0.000 1.146 177 T CB -0.211 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 0.675 121.709 121.223 -0.316 0.000 2.093 178 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 178 L C 3.025 179.830 176.870 -0.108 0.000 1.085 178 L CA 1.088 55.805 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 0.329 123.092 122.820 -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 1.704 53.712 52.037 -0.050 0.000 0.623 179 A CB -1.215 17.758 19.000 -0.044 0.000 0.818 179 A HN 0.437 nan 8.150 nan 0.000 0.443 180 G N -1.219 107.528 108.800 -0.088 0.000 2.418 180 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.217 180 G HA3 -0.248 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 1.167 46.241 45.100 -0.042 0.000 0.771 180 G HN 0.622 nan 8.290 nan 0.000 0.545 181 H N 0.915 120.021 119.070 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 -1.943 112.656 114.554 0.075 0.000 2.867 182 T HA -0.086 4.263 4.350 -0.000 0.000 0.268 182 T C 2.309 176.964 174.700 -0.076 0.000 1.057 182 T CA 1.405 63.506 62.100 0.002 0.000 1.136 182 T CB -0.409 68.475 68.868 0.026 0.000 0.874 182 T HN 0.155 nan 8.240 nan 0.000 0.466 183 S N 1.696 117.350 115.700 -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 1.263 59.392 58.200 -0.119 0.000 0.999 183 S CB -0.540 62.609 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 -1.029 0.000 0.989 184 D CA 0.781 54.403 54.000 -0.631 0.000 0.827 184 D CB -0.359 40.151 40.800 -0.484 0.000 0.966 184 D HN 0.278 nan 8.370 nan 0.000 0.456 185 L N 0.651 121.483 121.223 -0.653 0.000 2.056 185 L HA -0.148 4.192 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 1.040 55.657 54.840 -0.371 0.000 0.749 185 L CB -0.525 41.437 42.059 -0.161 0.000 0.901 185 L HN 0.085 nan 8.230 nan 0.000 0.433 186 K N 1.039 121.322 120.400 -0.195 0.000 2.063 186 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 186 K C 2.075 178.601 176.600 -0.123 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 -0.246 120.021 120.400 -0.222 0.000 2.097 187 K HA -0.088 4.231 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 -0.193 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 0.937 120.856 119.950 -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 0.466 58.442 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 -0.083 120.565 120.570 0.130 0.000 2.406 189 I HA -0.211 3.959 4.170 -0.000 0.000 0.249 189 I C 2.533 178.653 176.117 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 37.552 38.000 0.006 0.000 1.087 189 I HN 0.206 nan 8.210 nan 0.000 0.424 190 T N -1.361 113.193 114.554 -0.001 0.000 3.010 190 T HA 0.293 4.642 4.350 -0.000 0.000 0.252 190 T C 1.065 175.755 174.700 -0.018 0.000 1.047 190 T CA 0.171 62.259 62.100 -0.019 0.000 1.140 190 T CB -0.261 68.592 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 0.686 178.273 177.584 0.005 0.000 1.076 191 A CA -0.293 51.752 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 0.567 nan 8.150 nan 0.000 0.493 192 N N 1.792 120.492 118.700 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 54.146 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 -1.773 116.824 118.700 -0.171 0.000 2.708 193 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 193 N C 1.025 176.331 175.510 -0.341 0.000 1.123 193 N CA 1.739 54.608 53.050 -0.302 0.000 0.739 193 N CB -1.485 36.711 38.487 -0.485 0.000 1.113 193 N HN 0.899 nan 8.380 nan 0.000 0.561 194 G N -0.670 108.029 108.800 -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 0.791 45.846 45.100 -0.077 0.000 0.708 194 G HN 0.614 nan 8.290 nan 0.000 0.520 195 H N 0.079 119.159 119.070 0.016 0.000 2.456 195 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 195 H C 1.749 177.077 175.328 -0.001 0.000 1.079 195 H CA 1.515 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 0.008 120.479 120.400 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 1.368 122.599 121.223 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 2.136 56.972 54.840 -0.007 0.000 0.763 197 L CB -0.963 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 -1.278 114.417 115.700 -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 1.295 59.496 58.200 0.001 0.000 0.999 198 S CB -1.057 62.141 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 0.269 4.609 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 -1.207 40.859 42.059 0.012 0.000 0.904 199 L HN 0.374 nan 8.230 nan 0.000 0.435 200 A N -0.583 122.116 122.820 -0.202 0.000 1.930 200 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 200 A C 2.242 179.626 177.584 -0.334 0.000 1.175 200 A CA 1.815 53.513 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 -1.969 119.203 121.223 -0.086 0.000 2.083 201 L HA -0.189 4.151 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 1.699 56.626 54.840 0.145 0.000 0.752 201 L CB -0.619 41.510 42.059 0.117 0.000 0.899 201 L HN 0.615 nan 8.230 nan 0.000 0.433 202 Y N 0.339 120.674 120.300 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 1.510 59.653 58.100 0.072 0.000 1.147 202 Y CB -0.498 37.978 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 3.835 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 30.739 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 0.107 0.000 1.097 204 F CA 2.142 60.214 58.000 0.120 0.000 1.264 204 F CB -0.348 38.813 39.000 0.268 0.000 1.001 204 F HN 0.305 nan 8.300 nan 0.000 0.479 205 D N -0.378 120.148 120.400 0.211 0.000 2.144 205 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 205 D C 2.036 178.277 176.300 -0.100 0.000 0.984 205 D CA 1.406 55.477 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 -0.526 119.579 120.200 -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 56.905 56.400 -0.192 0.000 0.804 206 E CB -0.523 28.996 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 -0.306 0.000 2.181 207 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 207 Y C 2.157 177.818 175.900 -0.398 0.000 1.146 207 Y CA 1.282 59.184 58.100 -0.330 0.000 1.164 207 Y CB -0.402 37.826 38.460 -0.386 0.000 0.982 207 Y HN -0.073 nan 8.280 nan 0.000 0.515 208 L N 0.009 120.853 121.223 -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 1.636 56.063 54.840 -0.689 0.000 0.752 208 L CB -0.662 40.972 42.059 -0.709 0.000 0.899 208 L HN 0.319 nan 8.230 nan 0.000 0.433 209 Q N -0.004 119.611 119.800 -0.308 0.000 2.181 209 Q HA -0.216 4.123 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 0.012 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 -0.534 119.709 120.400 -0.263 0.000 2.314 210 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 210 K C 1.877 178.308 176.600 -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 -2.620 111.674 114.554 -0.433 0.000 2.971 211 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 211 T C 1.045 175.565 174.700 -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 -0.217 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