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_A 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 2.758 123.177 120.400 0.032 0.000 2.351 2 D HA 0.504 5.146 4.640 0.002 0.000 0.251 2 D C 0.640 176.966 176.300 0.044 0.000 1.137 2 D CA 1.125 55.145 54.000 0.034 0.000 0.879 2 D CB 1.596 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 -1.835 112.752 114.554 0.055 0.000 2.901 3 T HA 0.168 4.519 4.350 0.002 0.000 0.293 3 T C 1.119 175.864 174.700 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 70.166 68.868 0.093 0.000 1.170 3 T HN 0.478 nan 8.240 nan 0.000 0.509 4 c N 0.673 119.322 118.600 0.081 0.000 2.440 4 c HA -0.022 4.549 4.570 0.002 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 40.726 42.510 0.066 0.000 1.987 4 c HN 0.862 nan 8.230 nan 0.000 0.492 5 Y N 2.304 122.603 120.300 -0.001 0.000 2.181 5 Y HA -0.151 4.400 4.550 0.002 0.000 0.288 5 Y C 2.339 178.239 175.900 -0.001 0.000 1.146 5 Y CA 2.495 60.594 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 4.569 4.740 0.002 0.000 0.184 6 N C 1.343 176.821 175.510 -0.054 0.000 1.018 6 N CA 1.748 54.794 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 4.543 4.640 0.002 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 40.463 40.800 -0.007 0.000 0.961 7 D HN 0.097 nan 8.370 nan 0.000 0.460 8 V N 1.262 121.120 119.914 -0.093 0.000 2.295 8 V HA -0.229 3.892 4.120 0.002 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 -0.250 122.418 122.820 -0.253 0.000 1.908 9 A HA -0.183 4.138 4.320 0.002 0.000 0.218 9 A C 2.219 179.729 177.584 -0.122 0.000 1.181 9 A CA 1.965 53.865 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 4.187 4.340 0.002 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 4.520 4.640 0.002 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 1.311 120.579 119.300 -0.052 0.000 2.578 12 C HA 0.316 4.777 4.460 0.002 0.000 0.285 12 C C 1.394 176.359 174.990 -0.043 0.000 1.297 12 C CA -0.748 58.242 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 0.213 108.989 108.800 -0.040 0.000 2.444 13 G HA2 0.423 4.384 3.960 0.002 0.000 0.268 13 G HA3 0.423 4.384 3.960 0.002 0.000 0.268 13 G C 0.874 175.759 174.900 -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 1.595 122.154 120.570 -0.019 0.000 2.502 14 I HA -0.160 4.011 4.170 0.002 0.000 0.258 14 I C 2.637 178.746 176.117 -0.013 0.000 1.172 14 I CA 1.227 62.519 61.300 -0.015 0.000 1.430 14 I CB -1.261 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 -0.079 114.466 114.554 -0.014 0.000 2.904 15 T HA -0.072 4.279 4.350 0.002 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 68.778 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 0.182 4.653 4.470 0.002 0.000 0.268 16 S C 0.551 175.144 174.600 -0.012 0.000 1.317 16 S CA -0.658 57.533 58.200 -0.014 0.000 1.012 16 S CB 0.236 63.425 63.200 -0.018 0.000 0.926 16 S HN 0.290 nan 8.310 nan 0.000 0.539 17 N N 1.153 119.847 118.700 -0.011 0.000 2.307 17 N HA 0.181 4.922 4.740 0.002 0.000 0.248 17 N C -1.076 174.429 175.510 -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 5.146 4.470 0.002 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 0.912 122.130 121.223 -0.010 0.000 2.448 19 L HA 0.710 5.051 4.340 0.002 0.000 0.257 19 L C 0.821 177.686 176.870 -0.008 0.000 1.504 19 L CA 0.162 54.996 54.840 -0.011 0.000 0.852 19 L CB 0.438 42.491 42.059 -0.011 0.000 1.051 19 L HN 1.026 nan 8.230 nan 0.000 0.518 20 A N 1.990 124.805 122.820 -0.007 0.000 1.873 20 A HA 0.045 4.366 4.320 0.002 0.000 0.215 20 A C 1.236 178.819 177.584 -0.002 0.000 1.186 20 A CA 1.149 53.184 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 -0.966 120.254 121.223 -0.004 0.000 3.762 21 L HA -0.166 4.175 4.340 0.002 0.000 0.460 21 L C -1.356 175.518 176.870 0.006 0.000 1.255 21 L CA -0.010 54.829 54.840 -0.000 0.000 0.783 21 L CB -1.695 40.364 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 1.283 178.593 177.300 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 -1.135 119.377 120.500 0.020 0.000 2.310 23 R HA 0.113 4.454 4.340 0.002 0.000 0.202 23 R C 0.541 176.861 176.300 0.034 0.000 0.933 23 R CA 0.157 56.275 56.100 0.031 0.000 1.054 23 R CB -1.071 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 2.332 120.948 118.600 0.027 0.000 2.484 24 c HA 0.333 4.904 4.570 0.002 0.000 0.494 24 c C 0.048 174.151 174.090 0.022 0.000 1.052 24 c CA -0.898 55.447 56.329 0.026 0.000 1.307 24 c CB -2.302 40.221 42.510 0.020 0.000 1.464 24 c HN 0.580 nan 8.230 nan 0.000 0.564 25 N N -0.327 118.390 118.700 0.029 0.000 3.157 25 N HA 0.582 5.323 4.740 0.002 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 0.140 122.982 122.820 0.035 0.000 2.337 26 A HA 0.290 4.611 4.320 0.002 0.000 0.227 26 A C 0.165 177.823 177.584 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 1.469 121.443 119.914 0.101 0.000 2.508 27 V HA 0.378 4.499 4.120 0.002 0.000 0.281 27 V C -0.172 176.037 176.094 0.192 0.000 1.041 27 V CA 0.184 62.543 62.300 0.098 0.000 1.016 27 V CB -0.634 31.240 31.823 0.085 0.000 0.984 27 V HN 0.565 nan 8.190 nan 0.000 0.478 28 Y N 0.965 121.285 120.300 0.034 0.000 2.655 28 Y HA 0.734 5.285 4.550 0.002 0.000 0.336 28 Y C 0.722 176.668 175.900 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 -0.345 3.616 3.960 0.002 0.000 0.263 29 G HA3 -0.345 3.616 3.960 0.002 0.000 0.263 29 G C 0.081 175.035 174.900 0.088 0.000 1.012 29 G CA 0.644 45.805 45.100 0.102 0.000 0.749 29 G HN 1.057 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 4.043 4.350 0.002 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 28.441 29.700 0.192 0.000 1.308 30 E HN 0.929 nan 8.360 nan 0.000 0.409 31 Y N 0.779 121.023 120.300 -0.093 0.000 2.721 31 Y HA 0.121 4.672 4.550 0.002 0.000 0.329 31 Y C 1.549 177.400 175.900 -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 3.615 3.960 0.002 0.000 0.254 32 G HA3 -0.346 3.615 3.960 0.002 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 -0.188 115.390 115.700 -0.203 0.000 2.421 33 S HA 0.205 4.676 4.470 0.002 0.000 0.224 33 S C 0.821 175.168 174.600 -0.421 0.000 1.035 33 S CA 0.617 58.638 58.200 -0.298 0.000 0.953 33 S CB 0.014 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 -0.039 118.995 119.070 -0.060 0.000 2.569 34 H HA 0.533 5.090 4.556 0.002 0.000 0.357 34 H C 0.795 176.088 175.328 -0.058 0.000 1.153 34 H CA 0.139 56.170 56.048 -0.029 0.000 1.193 34 H CB 1.149 30.926 29.762 0.024 0.000 1.602 34 H HN 0.435 nan 8.280 nan 0.000 0.523 35 G N 1.861 110.711 108.800 0.084 0.000 2.750 35 G HA2 -0.295 3.666 3.960 0.002 0.000 0.228 35 G HA3 -0.295 3.666 3.960 0.002 0.000 0.228 35 G C 0.244 175.117 174.900 -0.046 0.000 1.367 35 G CA -0.135 44.969 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 4.875 4.740 0.002 0.000 0.219 36 N C 1.966 177.422 175.510 -0.089 0.000 1.151 36 N CA 0.651 53.667 53.050 -0.057 0.000 0.867 36 N CB 1.111 39.596 38.487 -0.002 0.000 1.043 36 N HN 0.545 nan 8.380 nan 0.000 0.516 37 V N 1.326 121.159 119.914 -0.134 0.000 2.332 37 V HA -0.227 3.894 4.120 0.002 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 4.111 4.320 0.002 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 4.274 4.350 0.002 0.000 0.267 39 T C 1.559 176.263 174.700 0.007 0.000 1.059 39 T CA 1.276 63.354 62.100 -0.037 0.000 1.137 39 T CB -0.249 68.604 68.868 -0.026 0.000 0.879 39 T HN 0.396 nan 8.240 nan 0.000 0.467 40 E N 1.022 121.232 120.200 0.017 0.000 2.110 40 E HA -0.005 4.346 4.350 0.002 0.000 0.193 40 E C 2.111 178.754 176.600 0.072 0.000 0.988 40 E CA 0.597 57.033 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 1.437 122.702 121.223 0.069 0.000 2.083 41 L HA -0.188 4.153 4.340 0.002 0.000 0.209 41 L C 2.212 179.161 176.870 0.132 0.000 1.083 41 L CA 1.681 56.601 54.840 0.132 0.000 0.752 41 L CB -0.339 41.824 42.059 0.173 0.000 0.899 41 L HN 0.060 nan 8.230 nan 0.000 0.433 42 Q N -0.948 118.889 119.800 0.061 0.000 2.084 42 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 42 Q C 2.221 178.226 176.000 0.008 0.000 0.978 42 Q CA 1.597 57.395 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 4.133 4.320 0.002 0.000 0.219 43 A C 1.766 179.458 177.584 0.180 0.000 1.158 43 A CA 0.938 53.023 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 0.435 120.762 120.300 0.044 0.000 2.263 44 Y HA 0.042 4.593 4.550 0.002 0.000 0.292 44 Y C 2.617 178.625 175.900 0.181 0.000 1.130 44 Y CA 0.455 58.609 58.100 0.090 0.000 1.179 44 Y CB -0.648 37.832 38.460 0.033 0.000 0.998 44 Y HN 0.314 nan 8.280 nan 0.000 0.532 45 A N 0.092 122.998 122.820 0.144 0.000 1.898 45 A HA -0.198 4.123 4.320 0.002 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 4.186 4.320 0.002 0.000 0.206 46 K C 1.892 178.560 176.600 0.114 0.000 1.049 46 K CA 1.508 57.862 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 0.984 122.267 121.223 0.099 0.000 2.056 47 L HA -0.139 4.202 4.340 0.002 0.000 0.207 47 L C 1.775 178.619 176.870 -0.042 0.000 1.078 47 L CA 1.938 56.797 54.840 0.032 0.000 0.749 47 L CB -0.610 41.476 42.059 0.046 0.000 0.901 47 L HN 0.254 nan 8.230 nan 0.000 0.433 48 H N -1.549 117.485 119.070 -0.060 0.000 2.387 48 H HA -0.136 4.421 4.556 0.002 0.000 0.299 48 H C 1.893 177.241 175.328 0.033 0.000 1.090 48 H CA 1.851 57.874 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 1.150 122.488 121.223 0.193 0.000 2.017 49 L HA -0.154 4.187 4.340 0.002 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 -0.941 119.344 120.200 0.143 0.000 2.051 50 E HA -0.199 4.152 4.350 0.002 0.000 0.192 50 E C 2.184 178.748 176.600 -0.060 0.000 0.991 50 E CA 0.972 57.419 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 0.328 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 4.267 4.340 0.002 0.000 0.230 51 R C 2.591 178.618 176.300 -0.455 0.000 1.111 51 R CA 1.399 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 -0.267 115.380 115.700 -0.088 0.000 2.370 52 S HA -0.178 4.293 4.470 0.002 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 -0.628 62.634 63.200 0.103 0.000 0.852 52 S HN 0.385 nan 8.310 nan 0.000 0.457 53 Y N 2.147 122.440 120.300 -0.013 0.000 2.314 53 Y HA 0.001 4.552 4.550 0.001 0.000 0.293 53 Y C 2.423 178.237 175.900 -0.143 0.000 1.129 53 Y CA 1.006 59.079 58.100 -0.045 0.000 1.201 53 Y CB -0.178 38.268 38.460 -0.024 0.000 0.999 53 Y HN 0.251 nan 8.280 nan 0.000 0.541 54 D N -0.596 119.665 120.400 -0.233 0.000 2.097 54 D HA -0.212 4.429 4.640 0.002 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 0.272 120.471 120.300 -0.168 0.000 2.224 55 Y HA -0.155 4.396 4.550 0.001 0.000 0.289 55 Y C 2.382 178.360 175.900 0.130 0.000 1.146 55 Y CA -0.201 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 0.297 121.644 121.223 0.206 0.000 2.046 56 L HA -0.208 4.133 4.340 0.002 0.000 0.208 56 L C 1.937 178.899 176.870 0.153 0.000 1.077 56 L CA 1.614 56.545 54.840 0.151 0.000 0.747 56 L CB -0.646 41.454 42.059 0.068 0.000 0.896 56 L HN 0.200 nan 8.230 nan 0.000 0.432 57 L N -1.518 119.783 121.223 0.130 0.000 2.093 57 L HA -0.158 4.183 4.340 0.002 0.000 0.208 57 L C 2.458 179.401 176.870 0.121 0.000 1.085 57 L CA 1.163 56.073 54.840 0.117 0.000 0.755 57 L CB -0.650 41.467 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 4.336 4.470 0.002 0.000 0.224 58 S C 2.220 176.910 174.600 0.150 0.000 1.029 58 S CA 1.147 59.315 58.200 -0.053 0.000 0.988 58 S CB -0.215 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 1.579 124.546 122.820 0.245 0.000 1.902 59 A HA 0.059 4.380 4.320 0.002 0.000 0.217 59 A C 2.333 180.075 177.584 0.264 0.000 1.181 59 A CA 1.764 54.013 52.037 0.354 0.000 0.623 59 A CB -1.048 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 -1.476 121.456 122.820 0.186 0.000 1.873 60 A HA -0.103 4.218 4.320 0.002 0.000 0.215 60 A C 2.150 179.795 177.584 0.103 0.000 1.186 60 A CA 1.657 53.773 52.037 0.132 0.000 0.616 60 A CB -0.903 18.163 19.000 0.110 0.000 0.823 60 A HN 0.708 nan 8.150 nan 0.000 0.442 61 Y N -0.455 119.818 120.300 -0.045 0.000 2.165 61 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 61 Y C 1.744 177.480 175.900 -0.273 0.000 1.155 61 Y CA 1.857 59.835 58.100 -0.204 0.000 1.164 61 Y CB -0.519 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 0.017 0.000 2.771 62 F HA -0.044 4.485 4.527 0.003 0.000 0.299 62 F C 1.632 177.418 175.800 -0.024 0.000 1.177 62 F CA 0.899 58.884 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 0.391 119.142 118.700 0.084 0.000 2.214 63 N HA -0.012 4.729 4.740 0.002 0.000 0.214 63 N C -0.139 175.371 175.510 -0.000 0.000 1.132 63 N CA -0.232 52.863 53.050 0.075 0.000 0.856 63 N CB -0.358 38.193 38.487 0.106 0.000 1.020 63 N HN 0.200 nan 8.380 nan 0.000 0.509 64 N N -0.447 118.178 118.700 -0.124 0.000 2.424 64 N HA -0.047 4.694 4.740 0.002 0.000 0.257 64 N C 1.112 176.559 175.510 -0.104 0.000 1.250 64 N CA -0.389 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 0.201 nan 8.380 nan 0.000 0.477 65 Y N -1.350 118.909 120.300 -0.069 0.000 2.421 65 Y HA -0.023 4.525 4.550 -0.002 0.000 0.292 65 Y C 1.487 177.356 175.900 -0.052 0.000 1.136 65 Y CA 0.937 59.011 58.100 -0.044 0.000 1.255 65 Y CB -0.326 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 -0.923 0.000 2.123 66 Q HA -0.060 4.281 4.340 0.002 0.000 0.196 66 Q C 2.316 178.118 176.000 -0.329 0.000 0.958 66 Q CA 1.992 57.395 55.803 -0.666 0.000 0.841 66 Q CB -0.152 28.166 28.738 -0.701 0.000 0.915 66 Q HN 0.711 nan 8.270 nan 0.000 0.455 67 T N -1.209 113.135 114.554 -0.350 0.000 2.770 67 T HA -0.115 4.236 4.350 0.002 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 1.549 120.222 118.700 -0.046 0.000 2.699 68 N HA -0.150 4.591 4.740 0.002 0.000 0.256 68 N C -1.180 174.411 175.510 0.134 0.000 0.993 68 N CA 0.210 53.292 53.050 0.054 0.000 0.759 68 N CB -0.737 37.780 38.487 0.050 0.000 0.906 68 N HN 0.359 nan 8.380 nan 0.000 0.541 69 R N 0.502 121.129 120.500 0.211 0.000 2.471 69 R HA 0.406 4.747 4.340 0.002 0.000 0.292 69 R C 1.098 177.566 176.300 0.280 0.000 1.192 69 R CA 0.300 56.568 56.100 0.280 0.000 1.257 69 R CB 0.330 30.828 30.300 0.329 0.000 1.130 69 R HN 0.353 nan 8.270 nan 0.000 0.558 70 A N 1.904 124.839 122.820 0.191 0.000 1.978 70 A HA -0.112 4.209 4.320 0.002 0.000 0.220 70 A C 2.013 179.659 177.584 0.104 0.000 1.170 70 A CA 1.957 54.077 52.037 0.138 0.000 0.636 70 A CB -0.332 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 -1.375 107.476 108.800 0.085 0.000 2.394 71 G HA2 -0.087 3.874 3.960 0.002 0.000 0.214 71 G HA3 -0.087 3.874 3.960 0.002 0.000 0.214 71 G C 1.327 176.168 174.900 -0.098 0.000 1.176 71 G CA 0.950 46.013 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 -0.078 0.000 2.171 72 F HA -0.017 4.512 4.527 0.004 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 -0.145 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 -0.179 115.732 115.700 0.352 0.000 2.368 73 S HA -0.237 4.234 4.470 0.002 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 63.073 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 4.278 4.320 0.002 0.000 0.206 74 K C 2.248 178.832 176.600 -0.027 0.000 1.049 74 K CA 1.297 57.601 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 0.170 121.329 121.223 -0.106 0.000 2.017 75 L HA -0.163 4.178 4.340 0.002 0.000 0.208 75 L C 1.967 178.684 176.870 -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 0.122 120.071 119.950 -0.002 0.000 2.259 76 F HA -0.178 4.350 4.527 0.002 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 1.347 121.878 120.400 0.217 0.000 2.097 77 K HA -0.191 4.130 4.320 0.002 0.000 0.205 77 K C 1.951 178.594 176.600 0.072 0.000 1.050 77 K CA 1.498 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 0.146 120.556 120.400 0.015 0.000 2.057 78 K HA -0.063 4.258 4.320 0.002 0.000 0.206 78 K C 2.012 178.601 176.600 -0.018 0.000 1.050 78 K CA 1.335 57.612 56.287 -0.016 0.000 0.935 78 K CB -0.142 32.321 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 4.156 4.340 0.002 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 -0.665 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 -0.199 4.272 4.470 0.002 0.000 0.222 80 S C 1.636 176.345 174.600 0.182 0.000 1.031 80 S CA 1.612 59.972 58.200 0.267 0.000 0.993 80 S CB -0.170 63.140 63.200 0.184 0.000 0.859 80 S HN 0.391 nan 8.310 nan 0.000 0.453 81 D N 1.131 121.605 120.400 0.123 0.000 2.117 81 D HA -0.080 4.561 4.640 0.002 0.000 0.197 81 D C 2.069 178.474 176.300 0.175 0.000 0.987 81 D CA 1.206 55.286 54.000 0.132 0.000 0.829 81 D CB -0.428 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 0.593 120.872 120.200 0.132 0.000 2.072 82 E HA -0.089 4.262 4.350 0.002 0.000 0.191 82 E C 2.101 178.803 176.600 0.169 0.000 0.985 82 E CA 0.964 57.432 56.400 0.112 0.000 0.801 82 E CB -0.047 29.696 29.700 0.072 0.000 0.750 82 E HN 0.191 nan 8.360 nan 0.000 0.452 83 A N 1.646 124.620 122.820 0.257 0.000 1.969 83 A HA -0.166 4.155 4.320 0.002 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 18.328 19.000 0.365 0.000 0.810 83 A HN 0.568 nan 8.150 nan 0.000 0.445 84 W N 0.649 121.982 121.300 0.054 0.000 2.379 84 W HA -0.150 4.511 4.660 0.002 0.000 0.307 84 W C 2.369 178.905 176.519 0.028 0.000 1.200 84 W CA 1.792 59.144 57.345 0.011 0.000 1.297 84 W CB -0.391 29.040 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 4.297 4.470 0.002 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 -0.323 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 0.761 121.109 120.400 -0.086 0.000 2.148 86 K HA 0.021 4.342 4.320 0.002 0.000 0.204 86 K C 2.215 178.712 176.600 -0.172 0.000 1.050 86 K CA 1.348 57.543 56.287 -0.154 0.000 0.942 86 K CB -1.291 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 2.056 116.507 114.554 -0.170 0.000 2.684 87 T HA -0.085 4.266 4.350 0.002 0.000 0.267 87 T C 2.053 176.647 174.700 -0.176 0.000 1.036 87 T CA 1.205 63.211 62.100 -0.156 0.000 1.148 87 T CB -0.170 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 0.904 121.306 120.570 -0.280 0.000 2.252 88 I HA -0.146 4.025 4.170 0.002 0.000 0.245 88 I C 2.444 178.516 176.117 -0.076 0.000 1.102 88 I CA 1.333 62.508 61.300 -0.207 0.000 1.385 88 I CB -0.339 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 1.250 121.625 120.400 -0.042 0.000 2.117 89 D HA -0.175 4.466 4.640 0.002 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 40.868 40.800 0.079 0.000 0.961 89 D HN 0.269 nan 8.370 nan 0.000 0.460 90 I N 0.076 120.740 120.570 0.157 0.000 2.252 90 I HA -0.192 3.979 4.170 0.002 0.000 0.245 90 I C 2.261 178.438 176.117 0.101 0.000 1.102 90 I CA 0.612 62.037 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 3.852 4.170 0.002 0.000 0.245 91 I C 2.447 178.559 176.117 -0.008 0.000 1.097 91 I CA 1.597 62.883 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 -0.601 119.800 120.400 0.002 0.000 2.148 92 K HA -0.224 4.097 4.320 0.002 0.000 0.204 92 K C 2.106 178.669 176.600 -0.063 0.000 1.050 92 K CA 1.338 57.613 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 -0.038 4.519 4.556 0.002 0.000 0.301 93 H C 1.834 177.040 175.328 -0.202 0.000 1.082 93 H CA 1.198 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 0.207 120.120 119.914 -0.002 0.000 2.287 94 V HA -0.316 3.805 4.120 0.002 0.000 0.248 94 V C 2.627 178.678 176.094 -0.071 0.000 1.053 94 V CA 2.373 64.677 62.300 0.007 0.000 1.027 94 V CB -0.870 30.971 31.823 0.030 0.000 0.646 94 V HN 0.799 nan 8.190 nan 0.000 0.447 95 T N -1.896 112.608 114.554 -0.082 0.000 2.942 95 T HA -0.197 4.154 4.350 0.002 0.000 0.265 95 T C 1.832 176.450 174.700 -0.135 0.000 1.062 95 T CA 1.421 63.473 62.100 -0.080 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 0.869 121.139 120.400 -0.217 0.000 2.097 96 K HA -0.052 4.269 4.320 0.002 0.000 0.206 96 K C 1.989 178.416 176.600 -0.289 0.000 1.049 96 K CA 0.803 56.932 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 -0.369 119.881 120.500 -0.417 0.000 2.325 97 R HA 0.074 4.415 4.340 0.002 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 29.647 30.300 -1.142 0.000 1.037 97 R HN 0.575 nan 8.270 nan 0.000 0.493 98 G N 1.129 109.844 108.800 -0.142 0.000 2.141 98 G HA2 -0.270 3.691 3.960 0.002 0.000 0.242 98 G HA3 -0.270 3.691 3.960 0.002 0.000 0.242 98 G C -0.083 174.834 174.900 0.029 0.000 0.982 98 G CA 0.423 45.504 45.100 -0.032 0.000 0.662 98 G HN 0.415 nan 8.290 nan 0.000 0.527 99 D N 0.367 120.796 120.400 0.049 0.000 2.569 99 D HA 0.720 5.361 4.640 0.002 0.000 0.266 99 D C 0.430 176.750 176.300 0.032 0.000 1.164 99 D CA -0.219 53.836 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 -0.082 120.331 120.400 0.021 0.000 2.422 100 K HA 0.518 4.839 4.320 0.002 0.000 0.251 100 K C -0.848 175.733 176.600 -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 3.020 122.579 119.600 -0.068 0.000 2.228 101 M HA 0.208 4.689 4.480 0.002 0.000 0.351 101 M C -0.985 175.199 176.300 -0.193 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 4.250 122.809 118.700 -0.235 0.000 2.483 102 N HA 0.245 4.986 4.740 0.002 0.000 0.267 102 N C -0.856 174.539 175.510 -0.192 0.000 0.998 102 N CA -0.360 52.621 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 4.635 4.527 0.002 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 39.300 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 4.657 4.640 0.002 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 4.434 4.340 0.002 0.000 0.260 105 Q C -0.728 175.096 176.000 -0.294 0.000 0.965 105 Q CA 0.190 55.859 55.803 -0.223 0.000 0.898 105 Q CB 0.345 29.020 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 4.919 4.556 0.002 0.000 0.338 106 H C -0.555 174.791 175.328 0.030 0.000 1.155 106 H CA -0.504 55.561 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 -0.115 115.683 115.700 0.163 0.000 2.610 107 S HA 0.082 4.553 4.470 0.002 0.000 0.273 107 S C 1.273 175.911 174.600 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 0.785 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 4.537 4.350 0.002 0.000 0.254 108 T C 0.984 175.636 174.700 -0.079 0.000 1.094 108 T CA 0.019 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 -0.271 0.000 2.356 109 M HA 0.134 4.615 4.480 0.002 0.000 0.348 109 M C -0.645 175.508 176.300 -0.245 0.000 1.595 109 M CA 0.088 55.073 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 4.970 125.262 120.400 -0.181 0.000 2.307 110 K HA 0.143 4.464 4.320 0.002 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 -0.369 32.090 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 4.823 4.350 0.002 0.000 0.282 111 T C 0.290 174.966 174.700 -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 4.906 4.350 0.002 0.000 0.263 112 E C 0.475 177.066 176.600 -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 -0.099 120.393 120.500 -0.013 0.000 2.215 113 R HA 0.677 5.018 4.340 0.002 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 -0.128 30.165 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 4.767 4.320 0.002 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 1.233 119.945 118.700 0.020 0.000 2.407 115 N HA 0.016 4.757 4.740 0.002 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 38.916 38.487 0.018 0.000 1.088 115 N HN 0.688 nan 8.380 nan 0.000 0.450 116 Y N 1.143 121.425 120.300 -0.031 0.000 2.350 116 Y HA 0.134 4.685 4.550 0.002 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 38.975 38.460 -0.036 0.000 1.168 116 Y HN 0.430 nan 8.280 nan 0.000 0.502 117 T N 2.330 116.732 114.554 -0.254 0.000 2.794 117 T HA 0.623 4.974 4.350 0.002 0.000 0.280 117 T C 0.635 175.147 174.700 -0.312 0.000 0.987 117 T CA -0.340 61.646 62.100 -0.190 0.000 0.993 117 T CB 1.745 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 2.211 124.926 122.820 -0.175 0.000 2.021 118 A HA 0.232 4.553 4.320 0.002 0.000 0.216 118 A C 0.802 177.996 177.584 -0.650 0.000 1.163 118 A CA 0.180 52.081 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 2.214 121.939 120.200 -0.791 0.000 1.932 119 E HA 0.308 4.659 4.350 0.002 0.000 0.275 119 E C -0.777 175.370 176.600 -0.756 0.000 1.159 119 E CA 0.004 55.600 56.400 -1.340 0.000 0.905 119 E CB 0.104 29.323 29.700 -0.802 0.000 1.059 119 E HN 0.393 nan 8.360 nan 0.000 0.400 120 N N 1.595 119.915 118.700 -0.633 0.000 2.416 120 N HA 0.175 4.916 4.740 0.002 0.000 0.276 120 N C -0.645 174.879 175.510 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 39.599 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 0.278 4.834 4.556 0.001 0.000 0.370 121 H C 0.047 175.509 175.328 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 -0.183 4.168 4.350 0.002 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 29.355 29.700 -0.226 0.000 0.744 122 E HN 0.539 nan 8.360 nan 0.000 0.451 123 L N 1.254 122.727 121.223 0.415 0.000 2.046 123 L HA -0.169 4.172 4.340 0.002 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 41.835 42.059 0.269 0.000 0.896 123 L HN 0.099 nan 8.230 nan 0.000 0.432 124 E N -0.383 119.886 120.200 0.115 0.000 2.085 124 E HA -0.244 4.107 4.350 0.002 0.000 0.194 124 E C 2.161 178.784 176.600 0.037 0.000 0.994 124 E CA 1.237 57.563 56.400 -0.123 0.000 0.801 124 E CB -0.332 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 1.095 124.021 122.820 0.176 0.000 1.902 125 A HA -0.157 4.164 4.320 0.002 0.000 0.217 125 A C 2.191 180.058 177.584 0.471 0.000 1.181 125 A CA 1.073 53.330 52.037 0.367 0.000 0.623 125 A CB -0.606 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 4.178 4.340 0.002 0.000 0.208 126 L C 3.083 180.073 176.870 0.201 0.000 1.085 126 L CA 0.930 55.945 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 4.068 4.320 0.002 0.000 0.217 127 A C 2.314 179.962 177.584 0.107 0.000 1.181 127 A CA 1.992 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 0.084 4.405 4.320 0.002 0.000 0.205 128 K C 1.999 178.757 176.600 0.264 0.000 1.050 128 K CA 1.447 57.805 56.287 0.119 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 -0.126 4.195 4.320 0.002 0.000 0.217 129 A C 2.085 179.786 177.584 0.194 0.000 1.181 129 A CA 1.609 53.868 52.037 0.369 0.000 0.623 129 A CB -0.749 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 0.223 121.520 121.223 0.124 0.000 2.017 130 L HA -0.182 4.160 4.340 0.002 0.000 0.208 130 L C 1.699 178.605 176.870 0.061 0.000 1.073 130 L CA 2.619 57.496 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 0.353 nan 8.230 nan 0.000 0.432 131 D N -0.802 119.645 120.400 0.079 0.000 2.123 131 D HA -0.183 4.458 4.640 0.002 0.000 0.196 131 D C 2.175 178.518 176.300 0.072 0.000 0.992 131 D CA 2.102 56.137 54.000 0.058 0.000 0.833 131 D CB -0.426 40.408 40.800 0.057 0.000 0.954 131 D HN 0.594 nan 8.370 nan 0.000 0.455 132 T N -1.261 113.383 114.554 0.149 0.000 2.867 132 T HA -0.113 4.238 4.350 0.002 0.000 0.268 132 T C 1.796 176.558 174.700 0.105 0.000 1.057 132 T CA 0.749 62.945 62.100 0.160 0.000 1.136 132 T CB -0.045 69.002 68.868 0.298 0.000 0.874 132 T HN -0.029 nan 8.240 nan 0.000 0.466 133 Q N 1.239 121.099 119.800 0.100 0.000 2.123 133 Q HA 0.073 4.414 4.340 0.002 0.000 0.199 133 Q C 2.363 178.292 176.000 -0.118 0.000 0.966 133 Q CA 1.120 56.923 55.803 -0.000 0.000 0.845 133 Q CB -0.211 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 0.767 121.119 120.400 -0.080 0.000 2.097 134 K HA -0.175 4.146 4.320 0.002 0.000 0.206 134 K C 2.016 178.528 176.600 -0.147 0.000 1.049 134 K CA 1.106 57.317 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 1.255 121.403 120.200 -0.085 0.000 2.072 135 E HA -0.172 4.179 4.350 0.002 0.000 0.191 135 E C 1.997 178.549 176.600 -0.080 0.000 0.985 135 E CA 0.763 57.120 56.400 -0.070 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 0.461 121.622 121.223 -0.104 0.000 2.083 136 L HA -0.168 4.173 4.340 0.002 0.000 0.209 136 L C 2.674 179.454 176.870 -0.151 0.000 1.083 136 L CA 1.135 55.934 54.840 -0.069 0.000 0.752 136 L CB -0.429 41.527 42.059 -0.172 0.000 0.899 136 L HN 0.235 nan 8.230 nan 0.000 0.433 137 A N -0.212 122.330 122.820 -0.463 0.000 1.898 137 A HA -0.195 4.126 4.320 0.002 0.000 0.216 137 A C 2.152 179.486 177.584 -0.416 0.000 1.181 137 A CA 1.487 53.229 52.037 -0.491 0.000 0.620 137 A CB -0.375 18.324 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 4.189 4.350 0.002 0.000 0.193 138 E C 2.197 178.766 176.600 -0.052 0.000 0.988 138 E CA 0.896 57.133 56.400 -0.272 0.000 0.828 138 E CB -0.059 29.541 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 4.292 4.340 0.002 0.000 0.231 139 R C 1.990 178.203 176.300 -0.145 0.000 1.119 139 R CA 1.487 57.552 56.100 -0.058 0.000 0.970 139 R CB -0.502 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 4.225 4.320 0.002 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 -1.448 118.517 119.950 0.026 0.000 2.134 141 F HA -0.131 4.397 4.527 0.002 0.000 0.299 141 F C 2.193 178.038 175.800 0.075 0.000 1.097 141 F CA 0.746 58.766 58.000 0.032 0.000 1.264 141 F CB -1.347 37.672 39.000 0.032 0.000 1.001 141 F HN 0.470 nan 8.300 nan 0.000 0.479 142 Y N 0.570 120.963 120.300 0.156 0.000 2.145 142 Y HA -0.196 4.356 4.550 0.002 0.000 0.286 142 Y C 2.316 178.229 175.900 0.021 0.000 1.145 142 Y CA 1.574 59.711 58.100 0.061 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 -0.630 119.927 120.570 -0.022 0.000 2.286 143 I HA -0.336 3.835 4.170 0.002 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 0.369 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 4.375 4.556 0.002 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 4.202 4.340 0.002 0.000 0.231 145 R C 2.299 178.515 176.300 -0.140 0.000 1.119 145 R CA 1.674 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 4.248 4.350 0.002 0.000 0.194 146 E C 1.496 177.994 176.600 -0.170 0.000 0.988 146 E CA 1.566 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 4.302 4.320 0.002 0.000 0.217 147 A C 1.982 179.451 177.584 -0.191 0.000 1.156 147 A CA 1.705 53.638 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 -5.768 108.687 114.554 -0.166 0.000 3.144 148 T HA 0.417 4.768 4.350 0.002 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 -0.220 120.276 120.500 -0.007 0.000 2.880 149 R HA 0.258 4.600 4.340 0.002 0.000 0.156 149 R C 0.852 177.132 176.300 -0.035 0.000 0.884 149 R CA 0.196 56.291 56.100 -0.007 0.000 1.623 149 R CB 0.096 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 4.703 4.740 0.002 0.000 0.180 150 N C 0.029 175.502 175.510 -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 0.023 115.685 115.700 -0.064 0.000 2.498 151 S HA 0.197 4.668 4.470 0.002 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 1.792 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 2.930 122.587 119.800 -0.238 0.000 2.152 152 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 152 Q C 0.881 176.611 176.000 -0.449 0.000 0.985 152 Q CA 2.120 57.695 55.803 -0.379 0.000 0.863 152 Q CB -0.187 28.219 28.738 -0.554 0.000 0.904 152 Q HN 0.854 nan 8.270 nan 0.000 0.422 153 H N -1.325 117.662 119.070 -0.138 0.000 2.551 153 H HA 0.247 4.804 4.556 0.002 0.000 0.271 153 H C -0.459 174.752 175.328 -0.196 0.000 0.984 153 H CA -0.075 55.820 56.048 -0.255 0.000 1.164 153 H CB 0.327 29.758 29.762 -0.552 0.000 1.437 153 H HN 0.143 nan 8.280 nan 0.000 0.550 154 L N 0.984 122.201 121.223 -0.009 0.000 2.349 154 L HA 0.373 4.714 4.340 0.002 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 43.612 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 5.027 4.556 0.002 0.000 0.322 155 H C -1.720 173.604 175.328 -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 6.780 126.985 120.400 -0.326 0.000 2.404 156 D HA 0.162 4.803 4.640 0.002 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 42.628 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 1.063 178.325 177.300 -0.062 0.000 1.167 157 P CA 0.258 63.229 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 0.583 120.775 120.200 -0.013 0.000 2.046 158 E HA -0.105 4.246 4.350 0.002 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 0.084 nan 8.360 nan 0.000 0.449 159 I N 1.345 121.953 120.570 0.063 0.000 2.226 159 I HA -0.202 3.969 4.170 0.002 0.000 0.245 159 I C 2.567 178.721 176.117 0.062 0.000 1.100 159 I CA 1.143 62.507 61.300 0.107 0.000 1.374 159 I CB -1.626 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 0.373 123.144 122.820 -0.081 0.000 1.883 160 A HA -0.290 4.031 4.320 0.002 0.000 0.217 160 A C 2.304 179.924 177.584 0.059 0.000 1.186 160 A CA 2.150 54.076 52.037 -0.184 0.000 0.624 160 A CB -0.732 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 -1.669 118.174 119.800 0.072 0.000 2.119 161 Q HA -0.194 4.147 4.340 0.002 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 -0.610 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 0.309 120.631 120.300 0.036 0.000 2.145 162 Y HA -0.187 4.364 4.550 0.002 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 4.139 4.340 0.002 0.000 0.208 163 L C 2.423 179.374 176.870 0.134 0.000 1.077 163 L CA 1.793 56.672 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 4.132 4.350 0.002 0.000 0.194 164 E C 2.195 178.816 176.600 0.035 0.000 0.997 164 E CA 1.205 57.664 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 4.234 4.350 0.002 0.000 0.190 165 E C 1.870 178.397 176.600 -0.122 0.000 0.979 165 E CA 0.799 57.183 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 -0.924 119.142 120.200 -0.223 0.000 2.400 166 E HA 0.067 4.418 4.350 0.002 0.000 0.195 166 E C 1.237 177.328 176.600 -0.849 0.000 1.012 166 E CA 0.329 56.419 56.400 -0.517 0.000 0.875 166 E CB 0.190 29.467 29.700 -0.705 0.000 0.859 166 E HN 0.225 nan 8.360 nan 0.000 0.498 167 F N -0.753 119.017 119.950 -0.300 0.000 2.347 167 F HA 0.249 4.777 4.527 0.001 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 -0.277 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 3.881 4.170 0.002 0.000 0.243 168 I C 2.065 178.217 176.117 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 37.697 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 4.115 4.350 0.002 0.000 0.192 169 E C 1.688 178.281 176.600 -0.012 0.000 0.991 169 E CA 1.464 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 0.506 nan 8.360 nan 0.000 0.449 170 D N -0.105 120.250 120.400 -0.075 0.000 2.224 170 D HA -0.089 4.552 4.640 0.002 0.000 0.205 170 D C 1.711 178.034 176.300 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 40.460 40.800 -0.108 0.000 0.947 170 D HN 0.394 nan 8.370 nan 0.000 0.494 171 H N 0.707 119.807 119.070 0.050 0.000 2.352 171 H HA -0.074 4.483 4.556 0.002 0.000 0.299 171 H C 2.161 177.496 175.328 0.012 0.000 1.097 171 H CA 1.063 57.137 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 1.151 124.062 122.820 0.151 0.000 1.908 172 A HA -0.192 4.129 4.320 0.002 0.000 0.218 172 A C 2.155 179.761 177.584 0.037 0.000 1.181 172 A CA 1.596 53.681 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 0.229 120.446 120.200 0.028 0.000 2.047 173 E HA -0.159 4.192 4.350 0.002 0.000 0.191 173 E C 1.982 178.568 176.600 -0.023 0.000 0.987 173 E CA 1.280 57.677 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 0.411 120.810 120.400 -0.003 0.000 2.057 174 K HA -0.051 4.270 4.320 0.002 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 0.611 121.167 120.570 -0.024 0.000 2.252 175 I HA -0.249 3.922 4.170 0.002 0.000 0.245 175 I C 2.529 178.611 176.117 -0.058 0.000 1.102 175 I CA 0.873 62.149 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 0.948 121.418 120.500 -0.051 0.000 2.081 176 R HA -0.131 4.210 4.340 0.002 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 29.203 30.300 -0.039 0.000 0.856 176 R HN 0.202 nan 8.270 nan 0.000 0.436 177 T N 1.121 115.581 114.554 -0.156 0.000 2.708 177 T HA -0.074 4.277 4.350 0.002 0.000 0.266 177 T C 1.737 176.125 174.700 -0.520 0.000 1.037 177 T CA 1.647 63.565 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 0.675 121.708 121.223 -0.316 0.000 2.093 178 L HA -0.054 4.287 4.340 0.002 0.000 0.208 178 L C 3.025 179.830 176.870 -0.108 0.000 1.085 178 L CA 1.089 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 0.328 123.091 122.820 -0.095 0.000 1.902 179 A HA -0.124 4.197 4.320 0.002 0.000 0.217 179 A C 2.407 179.962 177.584 -0.049 0.000 1.181 179 A CA 1.703 53.711 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 -1.217 107.530 108.800 -0.088 0.000 2.418 180 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 180 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 180 G C 1.446 176.379 174.900 0.054 0.000 1.158 180 G CA 1.167 46.242 45.100 -0.042 0.000 0.771 180 G HN 0.622 nan 8.290 nan 0.000 0.545 181 H N 0.914 120.020 119.070 0.060 0.000 2.353 181 H HA -0.099 4.458 4.556 0.002 0.000 0.300 181 H C 2.997 178.273 175.328 -0.086 0.000 1.090 181 H CA 1.817 57.925 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 -1.942 112.656 114.554 0.075 0.000 2.867 182 T HA -0.087 4.264 4.350 0.002 0.000 0.268 182 T C 2.309 176.964 174.700 -0.076 0.000 1.057 182 T CA 1.406 63.507 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 1.697 117.351 115.700 -0.078 0.000 2.368 183 S HA -0.096 4.375 4.470 0.002 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 62.608 63.200 -0.086 0.000 0.844 183 S HN 0.556 nan 8.310 nan 0.000 0.459 184 D N 1.620 121.840 120.400 -0.300 0.000 2.097 184 D HA -0.040 4.601 4.640 0.002 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 -0.630 0.000 0.827 184 D CB -0.359 40.150 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 -0.652 0.000 2.056 185 L HA -0.148 4.193 4.340 0.002 0.000 0.207 185 L C 2.478 179.217 176.870 -0.217 0.000 1.078 185 L CA 1.040 55.657 54.840 -0.370 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 4.100 4.320 0.002 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 -0.248 120.019 120.400 -0.222 0.000 2.097 187 K HA -0.088 4.233 4.320 0.002 0.000 0.205 187 K C 2.034 178.612 176.600 -0.037 0.000 1.050 187 K CA 1.614 57.803 56.287 -0.163 0.000 0.938 187 K CB -0.191 32.171 32.500 -0.229 0.000 0.718 187 K HN 0.193 nan 8.250 nan 0.000 0.442 188 F N 0.936 120.855 119.950 -0.051 0.000 2.171 188 F HA -0.177 4.351 4.527 0.002 0.000 0.300 188 F C 2.169 177.945 175.800 -0.040 0.000 1.090 188 F CA 0.465 58.441 58.000 -0.039 0.000 1.293 188 F CB -0.212 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 -0.081 120.566 120.570 0.130 0.000 2.406 189 I HA -0.210 3.961 4.170 0.002 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 -1.363 113.191 114.554 -0.001 0.000 3.010 190 T HA 0.293 4.644 4.350 0.002 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 68.593 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 4.712 4.320 0.002 0.000 0.243 191 A C 0.687 178.274 177.584 0.005 0.000 1.076 191 A CA -0.292 51.754 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 1.789 120.490 118.700 0.001 0.000 2.714 192 N HA -0.199 4.542 4.740 0.002 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 37.503 38.487 0.072 0.000 0.924 192 N HN 0.810 nan 8.380 nan 0.000 0.540 193 N N -1.775 116.822 118.700 -0.171 0.000 2.708 193 N HA -0.234 4.507 4.740 0.002 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 -0.485 0.000 1.113 193 N HN 0.899 nan 8.380 nan 0.000 0.561 194 G N -0.669 108.030 108.800 -0.167 0.000 2.168 194 G HA2 -0.380 3.581 3.960 0.002 0.000 0.257 194 G HA3 -0.380 3.581 3.960 0.002 0.000 0.257 194 G C 0.781 175.659 174.900 -0.037 0.000 0.997 194 G CA 0.792 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 0.080 119.159 119.070 0.016 0.000 2.456 195 H HA -0.018 4.539 4.556 0.001 0.000 0.296 195 H C 1.750 177.077 175.328 -0.001 0.000 1.079 195 H CA 1.516 57.567 56.048 0.006 0.000 1.322 195 H CB 0.155 29.921 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 4.621 4.640 0.002 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 40.731 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 4.067 4.340 0.002 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 -1.280 114.416 115.700 -0.008 0.000 2.368 198 S HA -0.203 4.268 4.470 0.002 0.000 0.225 198 S C 2.030 176.638 174.600 0.013 0.000 1.030 198 S CA 1.294 59.495 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 0.268 4.609 4.340 0.002 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 40.860 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 -0.202 0.000 1.930 200 A HA -0.142 4.179 4.320 0.002 0.000 0.217 200 A C 2.242 179.626 177.584 -0.334 0.000 1.175 200 A CA 1.814 53.512 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 -1.967 119.204 121.223 -0.086 0.000 2.083 201 L HA -0.190 4.151 4.340 0.002 0.000 0.209 201 L C 2.601 179.623 176.870 0.253 0.000 1.083 201 L CA 1.702 56.628 54.840 0.145 0.000 0.752 201 L CB -0.620 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 0.338 120.673 120.300 0.058 0.000 2.163 202 Y HA -0.207 4.345 4.550 0.003 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 -0.498 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 0.085 119.951 119.914 -0.080 0.000 2.343 203 V HA -0.284 3.837 4.120 0.002 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 1.456 121.393 119.950 -0.022 0.000 2.134 204 F HA -0.190 4.338 4.527 0.001 0.000 0.299 204 F C 2.176 178.040 175.800 0.106 0.000 1.097 204 F CA 2.141 60.213 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 -0.377 120.150 120.400 0.211 0.000 2.144 205 D HA -0.189 4.452 4.640 0.002 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 4.150 4.350 0.002 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 1.541 121.658 120.300 -0.305 0.000 2.181 207 Y HA -0.159 4.392 4.550 0.001 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 -0.402 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 4.074 4.340 0.002 0.000 0.209 208 L C 2.486 179.086 176.870 -0.450 0.000 1.083 208 L CA 1.638 56.064 54.840 -0.689 0.000 0.752 208 L CB -0.663 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 -0.002 119.613 119.800 -0.308 0.000 2.181 209 Q HA -0.217 4.124 4.340 0.002 0.000 0.205 209 Q C 2.031 177.906 176.000 -0.209 0.000 0.980 209 Q CA 1.374 57.056 55.803 -0.201 0.000 0.862 209 Q CB 0.011 28.673 28.738 -0.126 0.000 0.905 209 Q HN 0.491 nan 8.270 nan 0.000 0.429 210 K N -0.533 119.709 120.400 -0.263 0.000 2.314 210 K HA -0.012 4.309 4.320 0.002 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 0.260 nan 8.250 nan 0.000 0.484 211 T N -2.623 111.671 114.554 -0.433 0.000 2.971 211 T HA 0.168 4.519 4.350 0.002 0.000 0.252 211 T C 1.044 175.564 174.700 -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 -0.663 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 4.121 4.120 0.002 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