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 1ndu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTXQD GNGHGTHVAG TIAALNNSIG VLGVAPNAEL YAVKVLGASG DATA SEQUENCE GGSNSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAXX XXGSISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 Q N 1.018 120.796 119.800 -0.036 0.000 2.243 2 Q HA 0.617 4.948 4.340 -0.014 0.000 0.252 2 Q C 0.109 176.079 176.000 -0.050 0.000 0.909 2 Q CA -0.003 55.769 55.803 -0.051 0.000 0.922 2 Q CB 1.045 29.767 28.738 -0.027 0.000 1.215 2 Q HN 1.250 nan 8.270 nan 0.000 0.427 3 S N 2.484 118.138 115.700 -0.076 0.000 2.549 3 S HA 0.540 5.002 4.470 -0.014 0.000 0.297 3 S C -0.797 173.783 174.600 -0.032 0.000 1.115 3 S CA -0.749 57.420 58.200 -0.051 0.000 1.059 3 S CB 1.567 64.726 63.200 -0.068 0.000 1.046 3 S HN 0.434 nan 8.310 nan 0.000 0.506 4 V N 4.889 124.802 119.914 -0.001 0.000 2.318 4 V HA 0.393 4.504 4.120 -0.014 0.000 0.271 4 V C -2.175 173.937 176.094 0.030 0.000 1.030 4 V CA -1.669 60.639 62.300 0.013 0.000 0.844 4 V CB 0.419 32.258 31.823 0.027 0.000 1.015 4 V HN 0.806 nan 8.190 nan 0.000 0.460 5 P HA -0.022 nan 4.420 nan 0.000 0.267 5 P C 1.036 178.355 177.300 0.031 0.000 1.200 5 P CA -0.210 62.904 63.100 0.023 0.000 0.772 5 P CB 0.436 32.109 31.700 -0.046 0.000 0.855 6 W N 2.321 123.647 121.300 0.044 0.000 2.342 6 W HA -0.118 4.533 4.660 -0.014 0.000 0.297 6 W C 1.204 177.748 176.519 0.041 0.000 1.213 6 W CA 1.433 58.797 57.345 0.032 0.000 1.251 6 W CB -1.923 27.551 29.460 0.022 0.000 1.136 6 W HN 0.403 nan 8.180 nan 0.000 0.526 7 G N 1.948 110.171 108.800 -0.961 0.000 2.421 7 G HA2 -0.169 3.782 3.960 -0.014 0.000 0.217 7 G HA3 -0.169 3.782 3.960 -0.014 0.000 0.217 7 G C 1.496 176.248 174.900 -0.247 0.000 1.143 7 G CA 1.194 45.728 45.100 -0.944 0.000 0.784 7 G HN 0.118 nan 8.290 nan 0.000 0.541 8 I N 1.658 122.184 120.570 -0.073 0.000 2.226 8 I HA -0.112 4.049 4.170 -0.014 0.000 0.245 8 I C 2.824 178.932 176.117 -0.016 0.000 1.100 8 I CA 1.142 62.444 61.300 0.004 0.000 1.374 8 I CB -1.195 36.800 38.000 -0.009 0.000 1.057 8 I HN 0.093 nan 8.210 nan 0.000 0.413 9 S N 0.443 116.142 115.700 -0.002 0.000 2.368 9 S HA -0.185 4.276 4.470 -0.014 0.000 0.224 9 S C 2.086 176.701 174.600 0.024 0.000 1.029 9 S CA 1.198 59.410 58.200 0.020 0.000 0.988 9 S CB -0.204 63.035 63.200 0.065 0.000 0.838 9 S HN 0.284 nan 8.310 nan 0.000 0.462 10 R N 1.856 122.380 120.500 0.039 0.000 2.096 10 R HA -0.059 4.272 4.340 -0.014 0.000 0.235 10 R C 1.917 178.213 176.300 -0.008 0.000 1.127 10 R CA 1.668 57.801 56.100 0.054 0.000 0.968 10 R CB -0.806 29.565 30.300 0.119 0.000 0.861 10 R HN 0.419 nan 8.270 nan 0.000 0.440 11 V N -1.357 118.532 119.914 -0.041 0.000 3.623 11 V HA 0.134 4.246 4.120 -0.014 0.000 0.271 11 V C 0.149 176.226 176.094 -0.029 0.000 1.248 11 V CA 0.596 62.878 62.300 -0.029 0.000 1.156 11 V CB -0.752 31.069 31.823 -0.004 0.000 0.870 11 V HN 0.486 nan 8.190 nan 0.000 0.453 12 Q N -0.722 119.056 119.800 -0.037 0.000 2.487 12 Q HA -0.300 4.032 4.340 -0.014 0.000 0.279 12 Q C 1.422 177.353 176.000 -0.116 0.000 1.228 12 Q CA 0.612 56.380 55.803 -0.059 0.000 0.873 12 Q CB -1.925 26.788 28.738 -0.041 0.000 1.260 12 Q HN 0.941 nan 8.270 nan 0.000 0.471 13 A N 0.031 122.759 122.820 -0.152 0.000 1.933 13 A HA -0.085 4.226 4.320 -0.014 0.000 0.218 13 A C -0.557 176.629 177.584 -0.663 0.000 1.175 13 A CA 1.625 53.464 52.037 -0.330 0.000 0.628 13 A CB -0.723 18.127 19.000 -0.249 0.000 0.814 13 A HN 0.377 nan 8.150 nan 0.000 0.444 14 P HA -0.100 nan 4.420 nan 0.000 0.218 14 P C 1.665 178.847 177.300 -0.197 0.000 1.149 14 P CA 1.665 64.562 63.100 -0.338 0.000 0.817 14 P CB -0.064 31.579 31.700 -0.095 0.000 0.785 15 A N 0.214 122.946 122.820 -0.147 0.000 1.902 15 A HA -0.137 4.175 4.320 -0.014 0.000 0.217 15 A C 2.314 179.858 177.584 -0.067 0.000 1.181 15 A CA 2.136 54.128 52.037 -0.075 0.000 0.623 15 A CB -1.587 17.381 19.000 -0.054 0.000 0.818 15 A HN 0.209 nan 8.150 nan 0.000 0.443 16 A N -0.765 121.985 122.820 -0.117 0.000 1.930 16 A HA -0.129 4.182 4.320 -0.014 0.000 0.217 16 A C 1.833 179.447 177.584 0.051 0.000 1.175 16 A CA 1.460 53.472 52.037 -0.041 0.000 0.627 16 A CB -0.991 17.986 19.000 -0.038 0.000 0.815 16 A HN 0.776 nan 8.150 nan 0.000 0.443 17 H N -0.337 118.730 119.070 -0.005 0.000 2.421 17 H HA -0.076 4.471 4.556 -0.014 0.000 0.298 17 H C 1.515 176.839 175.328 -0.007 0.000 1.087 17 H CA 0.842 56.886 56.048 -0.007 0.000 1.330 17 H CB 0.040 29.798 29.762 -0.006 0.000 1.388 17 H HN 0.400 nan 8.280 nan 0.000 0.526 18 N N 0.812 119.572 118.700 0.100 0.000 2.459 18 N HA -0.058 4.673 4.740 -0.014 0.000 0.181 18 N C 1.298 176.828 175.510 0.034 0.000 1.046 18 N CA 0.620 53.702 53.050 0.053 0.000 0.904 18 N CB 0.007 38.510 38.487 0.026 0.000 0.964 18 N HN 0.387 nan 8.380 nan 0.000 0.444 19 R N -0.260 120.259 120.500 0.031 0.000 2.313 19 R HA 0.122 4.453 4.340 -0.014 0.000 0.199 19 R C 0.691 177.001 176.300 0.016 0.000 0.958 19 R CA 0.440 56.550 56.100 0.016 0.000 1.047 19 R CB 0.191 30.495 30.300 0.007 0.000 0.955 19 R HN 0.155 nan 8.270 nan 0.000 0.481 20 G N 1.130 109.948 108.800 0.031 0.000 2.132 20 G HA2 -0.246 3.705 3.960 -0.014 0.000 0.228 20 G HA3 -0.246 3.705 3.960 -0.014 0.000 0.228 20 G C -0.129 174.784 174.900 0.020 0.000 1.000 20 G CA -0.343 44.769 45.100 0.020 0.000 0.693 20 G HN 0.169 nan 8.290 nan 0.000 0.515 21 L N 1.037 122.290 121.223 0.050 0.000 2.280 21 L HA 0.658 4.989 4.340 -0.014 0.000 0.287 21 L C 1.197 178.125 176.870 0.097 0.000 1.023 21 L CA 0.060 54.927 54.840 0.046 0.000 0.819 21 L CB 1.882 43.959 42.059 0.030 0.000 1.212 21 L HN 0.322 nan 8.230 nan 0.000 0.420 22 T N -2.807 111.764 114.554 0.029 0.000 3.087 22 T HA 0.279 4.620 4.350 -0.014 0.000 0.283 22 T C 1.021 175.714 174.700 -0.012 0.000 0.956 22 T CA 0.327 62.412 62.100 -0.024 0.000 0.894 22 T CB 0.837 69.629 68.868 -0.127 0.000 1.160 22 T HN 0.818 nan 8.240 nan 0.000 0.532 23 G N 1.438 110.245 108.800 0.010 0.000 2.157 23 G HA2 -0.253 3.698 3.960 -0.014 0.000 0.239 23 G HA3 -0.253 3.698 3.960 -0.014 0.000 0.239 23 G C 0.182 175.092 174.900 0.018 0.000 0.982 23 G CA 0.124 45.235 45.100 0.019 0.000 0.650 23 G HN 0.972 nan 8.290 nan 0.000 0.527 24 S N 0.037 115.739 115.700 0.002 0.000 2.573 24 S HA 0.429 4.890 4.470 -0.014 0.000 0.297 24 S C 1.907 176.521 174.600 0.023 0.000 1.280 24 S CA 1.979 60.183 58.200 0.008 0.000 1.061 24 S CB 0.184 63.381 63.200 -0.005 0.000 0.812 24 S HN 2.255 nan 8.310 nan 0.000 0.500 25 G N 2.671 111.501 108.800 0.048 0.000 2.184 25 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.264 25 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.264 25 G C 0.039 175.016 174.900 0.129 0.000 0.975 25 G CA 0.242 45.387 45.100 0.074 0.000 0.642 25 G HN 1.078 nan 8.290 nan 0.000 0.536 26 V N 0.792 120.789 119.914 0.138 0.000 2.435 26 V HA 0.471 4.582 4.120 -0.014 0.000 0.290 26 V C 0.431 176.718 176.094 0.322 0.000 1.030 26 V CA -0.768 61.678 62.300 0.244 0.000 0.881 26 V CB 1.733 33.627 31.823 0.117 0.000 0.983 26 V HN 0.268 nan 8.190 nan 0.000 0.445 27 K N 3.576 124.243 120.400 0.444 0.000 2.234 27 K HA 0.640 4.951 4.320 -0.014 0.000 0.277 27 K C -1.149 175.588 176.600 0.227 0.000 1.038 27 K CA -0.413 56.030 56.287 0.259 0.000 0.888 27 K CB 1.767 34.243 32.500 -0.039 0.000 1.091 27 K HN 0.455 nan 8.250 nan 0.000 0.467 28 V N 2.571 122.663 119.914 0.295 0.000 2.443 28 V HA 0.374 4.485 4.120 -0.014 0.000 0.293 28 V C -0.408 175.855 176.094 0.280 0.000 1.021 28 V CA -0.999 61.438 62.300 0.228 0.000 0.848 28 V CB 1.526 33.450 31.823 0.167 0.000 0.998 28 V HN 0.868 nan 8.190 nan 0.000 0.424 29 A N 4.836 127.799 122.820 0.237 0.000 2.289 29 A HA 0.740 5.051 4.320 -0.014 0.000 0.298 29 A C -0.395 177.296 177.584 0.178 0.000 1.208 29 A CA -0.404 51.792 52.037 0.266 0.000 0.845 29 A CB 0.961 20.136 19.000 0.292 0.000 1.125 29 A HN 0.692 nan 8.150 nan 0.000 0.517 30 V N 4.513 124.517 119.914 0.151 0.000 2.318 30 V HA 0.182 4.293 4.120 -0.014 0.000 0.271 30 V C -0.548 175.601 176.094 0.091 0.000 1.030 30 V CA -0.187 62.174 62.300 0.103 0.000 0.844 30 V CB 0.574 32.441 31.823 0.073 0.000 1.015 30 V HN 0.692 nan 8.190 nan 0.000 0.460 31 L N 5.950 127.229 121.223 0.094 0.000 2.282 31 L HA 0.553 4.885 4.340 -0.014 0.000 0.287 31 L C 0.266 177.188 176.870 0.087 0.000 1.075 31 L CA 0.948 55.836 54.840 0.080 0.000 0.839 31 L CB 0.080 42.186 42.059 0.078 0.000 1.219 31 L HN 0.684 nan 8.230 nan 0.000 0.434 32 D N -0.296 120.150 120.400 0.078 0.000 3.650 32 D HA 0.111 4.743 4.640 -0.014 0.000 0.341 32 D C 0.543 176.882 176.300 0.066 0.000 1.479 32 D CA 0.374 54.436 54.000 0.103 0.000 0.963 32 D CB 1.370 42.264 40.800 0.158 0.000 1.449 32 D HN 0.299 nan 8.370 nan 0.000 0.601 33 T N -0.923 113.676 114.554 0.075 0.000 3.194 33 T HA 0.504 4.845 4.350 -0.014 0.000 0.251 33 T C 0.964 175.668 174.700 0.007 0.000 1.132 33 T CA 0.914 63.031 62.100 0.029 0.000 1.028 33 T CB -0.042 68.842 68.868 0.028 0.000 0.976 33 T HN 0.815 nan 8.240 nan 0.000 0.535 34 G N 0.697 109.503 108.800 0.011 0.000 2.408 34 G HA2 0.180 4.132 3.960 -0.014 0.000 0.682 34 G HA3 0.180 4.132 3.960 -0.014 0.000 0.682 34 G C -1.467 173.424 174.900 -0.015 0.000 1.303 34 G CA -0.801 44.289 45.100 -0.016 0.000 0.966 34 G HN 0.506 nan 8.290 nan 0.000 0.560 35 I N 0.716 121.269 120.570 -0.029 0.000 2.512 35 I HA 0.434 4.596 4.170 -0.014 0.000 0.287 35 I C 0.466 176.560 176.117 -0.037 0.000 1.069 35 I CA -0.702 60.578 61.300 -0.033 0.000 1.056 35 I CB 2.073 40.056 38.000 -0.029 0.000 1.229 35 I HN 0.537 nan 8.210 nan 0.000 0.429 39 H N 2.934 121.971 119.070 -0.055 0.000 3.086 39 H HA 0.319 4.867 4.556 -0.014 0.000 0.353 39 H C -2.526 172.782 175.328 -0.034 0.000 1.134 39 H CA -1.534 54.478 56.048 -0.061 0.000 1.248 39 H CB 2.717 32.431 29.762 -0.080 0.000 1.878 39 H HN 0.274 nan 8.280 nan 0.000 0.527 40 P HA -0.050 nan 4.420 nan 0.000 0.225 40 P C 0.568 178.000 177.300 0.219 0.000 1.148 40 P CA 1.059 64.210 63.100 0.086 0.000 0.779 40 P CB 0.442 32.153 31.700 0.018 0.000 0.780 41 D N -1.248 119.431 120.400 0.466 0.000 2.424 41 D HA 0.219 4.850 4.640 -0.014 0.000 0.220 41 D C 0.030 176.370 176.300 0.067 0.000 1.150 41 D CA 0.088 54.220 54.000 0.220 0.000 0.831 41 D CB -0.059 40.886 40.800 0.240 0.000 0.981 41 D HN 0.081 nan 8.370 nan 0.000 0.500 42 L N -0.265 121.006 121.223 0.079 0.000 2.350 42 L HA 0.497 4.828 4.340 -0.014 0.000 0.260 42 L C -0.423 176.451 176.870 0.006 0.000 1.015 42 L CA -1.019 53.823 54.840 0.003 0.000 0.821 42 L CB 2.090 44.133 42.059 -0.028 0.000 1.370 42 L HN -0.315 nan 8.230 nan 0.000 0.416 43 N N 1.894 120.579 118.700 -0.025 0.000 2.491 43 N HA 0.534 5.265 4.740 -0.014 0.000 0.274 43 N C -1.315 174.151 175.510 -0.073 0.000 1.023 43 N CA -0.253 52.773 53.050 -0.039 0.000 0.902 43 N CB 1.729 40.192 38.487 -0.040 0.000 1.267 43 N HN 0.403 nan 8.380 nan 0.000 0.503 44 I N 2.835 123.357 120.570 -0.079 0.000 2.336 44 I HA 0.349 4.511 4.170 -0.014 0.000 0.292 44 I C 1.532 177.545 176.117 -0.173 0.000 0.991 44 I CA -0.606 60.617 61.300 -0.127 0.000 1.227 44 I CB 1.441 39.389 38.000 -0.087 0.000 1.366 44 I HN 0.144 nan 8.210 nan 0.000 0.466 45 R N 3.970 124.270 120.500 -0.334 0.000 2.276 45 R HA 0.396 4.727 4.340 -0.014 0.000 0.196 45 R C 0.638 176.783 176.300 -0.259 0.000 0.961 45 R CA -0.005 55.888 56.100 -0.346 0.000 1.024 45 R CB 0.155 30.137 30.300 -0.529 0.000 0.940 45 R HN 0.930 nan 8.270 nan 0.000 0.480 46 G N -1.644 107.015 108.800 -0.235 0.000 2.333 46 G HA2 0.397 4.348 3.960 -0.014 0.000 0.288 46 G HA3 0.397 4.348 3.960 -0.014 0.000 0.288 46 G C -0.979 174.036 174.900 0.191 0.000 1.286 46 G CA -0.209 44.950 45.100 0.098 0.000 0.865 46 G HN 0.383 nan 8.290 nan 0.000 0.506 47 G N -1.995 106.956 108.800 0.253 0.000 2.359 47 G HA2 0.745 4.697 3.960 -0.014 0.000 0.293 47 G HA3 0.745 4.697 3.960 -0.014 0.000 0.293 47 G C -0.873 173.862 174.900 -0.275 0.000 1.300 47 G CA 1.016 46.083 45.100 -0.055 0.000 0.888 47 G HN 2.504 nan 8.290 nan 0.000 0.541 48 A N -1.110 121.392 122.820 -0.531 0.000 2.612 48 A HA 0.955 5.266 4.320 -0.014 0.000 0.293 48 A C -0.514 176.763 177.584 -0.511 0.000 1.075 48 A CA 0.430 52.111 52.037 -0.593 0.000 0.680 48 A CB 1.495 19.926 19.000 -0.949 0.000 1.279 48 A HN 2.139 nan 8.150 nan 0.000 0.411 49 S N -0.318 115.021 115.700 -0.602 0.000 2.482 49 S HA 0.749 5.210 4.470 -0.014 0.000 0.303 49 S C -0.990 173.155 174.600 -0.758 0.000 1.091 49 S CA -0.352 57.579 58.200 -0.448 0.000 1.057 49 S CB 0.307 63.349 63.200 -0.264 0.000 1.031 49 S HN 0.622 nan 8.310 nan 0.000 0.485 50 F N 2.927 122.819 119.950 -0.096 0.000 2.698 50 F HA 0.355 4.876 4.527 -0.010 0.000 0.304 50 F C 0.076 175.853 175.800 -0.038 0.000 1.108 50 F CA -0.288 57.678 58.000 -0.057 0.000 1.263 50 F CB 0.942 39.914 39.000 -0.046 0.000 1.013 50 F HN 0.286 nan 8.300 nan 0.000 0.532 51 V N 2.998 122.934 119.914 0.035 0.000 2.385 51 V HA 0.238 4.350 4.120 -0.014 0.000 0.269 51 V C -2.006 174.082 176.094 -0.008 0.000 1.043 51 V CA -2.008 60.304 62.300 0.021 0.000 0.906 51 V CB 0.681 32.505 31.823 0.001 0.000 0.995 51 V HN -0.073 nan 8.190 nan 0.000 0.467 52 P HA 0.137 nan 4.420 nan 0.000 0.261 52 P C 0.953 178.244 177.300 -0.015 0.000 1.183 52 P CA 1.207 64.304 63.100 -0.004 0.000 0.761 52 P CB 0.395 32.099 31.700 0.007 0.000 0.785 53 G N 2.427 111.212 108.800 -0.025 0.000 2.153 53 G HA2 -0.275 3.676 3.960 -0.014 0.000 0.252 53 G HA3 -0.275 3.676 3.960 -0.014 0.000 0.252 53 G C -0.000 174.880 174.900 -0.033 0.000 0.994 53 G CA -0.172 44.912 45.100 -0.026 0.000 0.698 53 G HN 0.617 nan 8.290 nan 0.000 0.521 54 E N -0.091 120.084 120.200 -0.043 0.000 3.108 54 E HA 0.198 4.539 4.350 -0.014 0.000 0.228 54 E C -1.790 174.766 176.600 -0.074 0.000 1.176 54 E CA -1.512 54.858 56.400 -0.049 0.000 0.881 54 E CB 1.689 31.363 29.700 -0.042 0.000 1.354 54 E HN 0.250 nan 8.360 nan 0.000 0.400 55 P HA -0.087 nan 4.420 nan 0.000 0.236 55 P C 0.562 177.799 177.300 -0.104 0.000 1.177 55 P CA 0.553 63.594 63.100 -0.099 0.000 0.773 55 P CB 0.332 31.986 31.700 -0.077 0.000 0.878 56 S N -0.343 115.307 115.700 -0.083 0.000 2.713 56 S HA 0.490 4.952 4.470 -0.014 0.000 0.283 56 S C 0.429 174.976 174.600 -0.088 0.000 1.161 56 S CA -0.295 57.858 58.200 -0.079 0.000 0.999 56 S CB 0.782 63.947 63.200 -0.059 0.000 1.039 56 S HN 0.168 nan 8.310 nan 0.000 0.548 60 D N -0.172 120.195 120.400 -0.055 0.000 2.317 60 D HA 0.467 5.098 4.640 -0.014 0.000 0.234 60 D C 0.573 176.829 176.300 -0.072 0.000 1.112 60 D CA 0.052 54.016 54.000 -0.061 0.000 0.840 60 D CB 1.126 41.881 40.800 -0.075 0.000 1.078 60 D HN 0.660 nan 8.370 nan 0.000 0.486 61 G N 3.491 112.257 108.800 -0.057 0.000 3.189 61 G HA2 -0.114 3.838 3.960 -0.014 0.000 0.225 61 G HA3 -0.114 3.838 3.960 -0.014 0.000 0.225 61 G C 0.998 175.864 174.900 -0.056 0.000 1.159 61 G CA -0.214 44.853 45.100 -0.054 0.000 0.763 61 G HN 0.499 nan 8.290 nan 0.000 0.549 62 N N -0.077 118.583 118.700 -0.067 0.000 2.684 62 N HA 0.164 4.896 4.740 -0.014 0.000 0.220 62 N C 1.688 177.123 175.510 -0.125 0.000 1.037 62 N CA 1.654 54.673 53.050 -0.052 0.000 0.975 62 N CB 0.561 39.039 38.487 -0.015 0.000 1.426 62 N HN 0.301 nan 8.380 nan 0.000 0.450 63 G N 0.425 109.099 108.800 -0.209 0.000 2.428 63 G HA2 -0.228 3.723 3.960 -0.014 0.000 0.199 63 G HA3 -0.228 3.723 3.960 -0.014 0.000 0.199 63 G C 0.945 175.740 174.900 -0.175 0.000 1.005 63 G CA 0.456 45.222 45.100 -0.557 0.000 0.671 63 G HN 0.529 nan 8.290 nan 0.000 0.485 64 H N 1.360 120.399 119.070 -0.051 0.000 2.290 64 H HA -0.110 4.436 4.556 -0.016 0.000 0.298 64 H C 2.744 178.110 175.328 0.063 0.000 1.087 64 H CA 2.938 59.013 56.048 0.046 0.000 1.291 64 H CB -0.624 29.150 29.762 0.021 0.000 1.369 64 H HN 0.447 nan 8.280 nan 0.000 0.492 65 G N -0.637 108.250 108.800 0.144 0.000 2.418 65 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.217 65 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.217 65 G C 1.793 176.699 174.900 0.011 0.000 1.158 65 G CA 1.315 46.462 45.100 0.078 0.000 0.771 65 G HN 0.438 nan 8.290 nan 0.000 0.545 66 T N -0.225 114.318 114.554 -0.020 0.000 2.788 66 T HA -0.129 4.213 4.350 -0.014 0.000 0.268 66 T C 2.018 176.709 174.700 -0.015 0.000 1.044 66 T CA 1.281 63.355 62.100 -0.044 0.000 1.139 66 T CB -0.358 68.455 68.868 -0.091 0.000 0.867 66 T HN 0.410 nan 8.240 nan 0.000 0.454 67 H N 0.840 119.890 119.070 -0.033 0.000 2.299 67 H HA -0.011 4.535 4.556 -0.016 0.000 0.302 67 H C 2.298 177.586 175.328 -0.066 0.000 1.078 67 H CA 1.405 57.462 56.048 0.017 0.000 1.323 67 H CB -0.432 29.402 29.762 0.120 0.000 1.381 67 H HN 0.148 nan 8.280 nan 0.000 0.498 68 V N 1.553 121.495 119.914 0.047 0.000 2.324 68 V HA -0.309 3.802 4.120 -0.014 0.000 0.250 68 V C 3.076 179.133 176.094 -0.062 0.000 1.060 68 V CA 1.773 64.057 62.300 -0.027 0.000 1.042 68 V CB -1.275 30.512 31.823 -0.060 0.000 0.650 68 V HN 0.591 nan 8.190 nan 0.000 0.450 69 A N 0.373 123.161 122.820 -0.054 0.000 1.908 69 A HA -0.123 4.189 4.320 -0.014 0.000 0.218 69 A C 2.407 179.931 177.584 -0.100 0.000 1.181 69 A CA 2.015 54.016 52.037 -0.059 0.000 0.627 69 A CB -1.175 17.794 19.000 -0.050 0.000 0.818 69 A HN 0.555 nan 8.150 nan 0.000 0.445 70 G N -1.582 107.129 108.800 -0.148 0.000 2.422 70 G HA2 -0.077 3.874 3.960 -0.014 0.000 0.218 70 G HA3 -0.077 3.874 3.960 -0.014 0.000 0.218 70 G C 1.497 176.286 174.900 -0.184 0.000 1.140 70 G CA 1.506 46.500 45.100 -0.176 0.000 0.775 70 G HN 0.429 nan 8.290 nan 0.000 0.545 71 T N 1.236 115.655 114.554 -0.225 0.000 2.867 71 T HA 0.000 4.342 4.350 -0.014 0.000 0.268 71 T C 2.357 176.918 174.700 -0.232 0.000 1.057 71 T CA 0.724 62.654 62.100 -0.284 0.000 1.136 71 T CB -0.090 68.561 68.868 -0.362 0.000 0.874 71 T HN 0.274 nan 8.240 nan 0.000 0.466 72 I N 0.624 121.105 120.570 -0.149 0.000 2.233 72 I HA 0.001 4.163 4.170 -0.014 0.000 0.243 72 I C 1.879 177.960 176.117 -0.060 0.000 1.093 72 I CA 1.093 62.342 61.300 -0.085 0.000 1.380 72 I CB -0.060 37.920 38.000 -0.034 0.000 1.067 72 I HN 0.152 nan 8.210 nan 0.000 0.413 73 A N 0.293 123.072 122.820 -0.067 0.000 2.579 73 A HA 0.656 4.967 4.320 -0.014 0.000 0.254 73 A C 0.396 177.942 177.584 -0.063 0.000 0.873 73 A CA -0.274 51.731 52.037 -0.052 0.000 1.106 73 A CB -0.340 18.639 19.000 -0.035 0.000 1.222 73 A HN 0.150 nan 8.150 nan 0.000 0.470 74 A N 0.503 123.277 122.820 -0.077 0.000 2.565 74 A HA 0.463 4.774 4.320 -0.014 0.000 0.237 74 A C 0.391 177.948 177.584 -0.045 0.000 1.053 74 A CA 0.283 52.282 52.037 -0.064 0.000 0.755 74 A CB -0.187 18.774 19.000 -0.063 0.000 0.980 74 A HN 0.653 nan 8.150 nan 0.000 0.506 75 L N 1.908 123.116 121.223 -0.026 0.000 2.439 75 L HA 0.074 4.405 4.340 -0.014 0.000 0.269 75 L C 0.837 177.689 176.870 -0.030 0.000 1.179 75 L CA -0.385 54.438 54.840 -0.028 0.000 0.828 75 L CB 0.233 42.289 42.059 -0.005 0.000 1.106 75 L HN 0.764 nan 8.230 nan 0.000 0.467 76 N N 2.941 121.608 118.700 -0.054 0.000 2.439 76 N HA 0.141 4.872 4.740 -0.014 0.000 0.243 76 N C -0.872 174.621 175.510 -0.028 0.000 1.088 76 N CA -0.129 52.889 53.050 -0.053 0.000 0.940 76 N CB -0.204 38.224 38.487 -0.099 0.000 1.180 76 N HN 0.739 nan 8.380 nan 0.000 0.505 77 N N -0.203 118.490 118.700 -0.012 0.000 3.635 77 N HA 0.190 4.921 4.740 -0.014 0.000 0.347 77 N C -0.315 175.195 175.510 0.001 0.000 1.596 77 N CA -0.566 52.483 53.050 -0.003 0.000 0.778 77 N CB -0.057 38.434 38.487 0.007 0.000 2.436 77 N HN -0.044 nan 8.380 nan 0.000 0.569 78 S N -0.973 114.731 115.700 0.007 0.000 2.575 78 S HA 0.407 4.868 4.470 -0.014 0.000 0.215 78 S C 0.445 175.047 174.600 0.004 0.000 0.966 78 S CA -0.397 57.805 58.200 0.004 0.000 0.911 78 S CB -1.018 62.186 63.200 0.007 0.000 0.780 78 S HN 0.454 nan 8.310 nan 0.000 0.514 79 I N -4.517 116.060 120.570 0.012 0.000 3.145 79 I HA 0.864 5.025 4.170 -0.014 0.000 0.313 79 I C 0.719 176.824 176.117 -0.020 0.000 1.122 79 I CA -0.717 60.591 61.300 0.013 0.000 0.987 79 I CB 1.122 39.166 38.000 0.075 0.000 1.236 79 I HN 0.185 nan 8.210 nan 0.000 0.453 80 G N 1.952 110.672 108.800 -0.133 0.000 2.556 80 G HA2 -0.147 3.805 3.960 -0.014 0.000 0.283 80 G HA3 -0.147 3.805 3.960 -0.014 0.000 0.283 80 G C 0.043 174.760 174.900 -0.306 0.000 1.177 80 G CA 1.188 46.053 45.100 -0.391 0.000 0.978 80 G HN 1.844 nan 8.290 nan 0.000 0.554 81 V N -2.704 117.122 119.914 -0.146 0.000 3.271 81 V HA 0.957 5.068 4.120 -0.014 0.000 0.305 81 V C -0.233 175.835 176.094 -0.043 0.000 1.303 81 V CA -0.043 62.198 62.300 -0.098 0.000 1.038 81 V CB 1.528 33.302 31.823 -0.082 0.000 1.197 81 V HN 2.102 nan 8.190 nan 0.000 0.478 82 L N 0.528 121.729 121.223 -0.036 0.000 2.464 82 L HA 0.917 5.248 4.340 -0.014 0.000 0.266 82 L C 0.105 176.963 176.870 -0.020 0.000 0.965 82 L CA 0.374 55.205 54.840 -0.015 0.000 0.833 82 L CB 1.469 43.540 42.059 0.021 0.000 1.296 82 L HN 1.149 nan 8.230 nan 0.000 0.405 83 G N 2.531 111.314 108.800 -0.029 0.000 2.572 83 G HA2 0.416 4.368 3.960 -0.014 0.000 0.261 83 G HA3 0.416 4.368 3.960 -0.014 0.000 0.261 83 G C 0.735 175.658 174.900 0.039 0.000 1.197 83 G CA -0.138 44.938 45.100 -0.041 0.000 0.870 83 G HN 0.623 nan 8.290 nan 0.000 0.548 84 V N 0.985 120.903 119.914 0.006 0.000 2.407 84 V HA 0.017 4.129 4.120 -0.014 0.000 0.248 84 V C 1.908 178.122 176.094 0.199 0.000 1.055 84 V CA 2.179 64.533 62.300 0.090 0.000 1.049 84 V CB -0.565 31.269 31.823 0.019 0.000 0.662 84 V HN 0.864 nan 8.190 nan 0.000 0.455 85 A N 0.220 123.088 122.820 0.080 0.000 2.978 85 A HA 0.560 4.872 4.320 -0.014 0.000 0.341 85 A C -1.545 176.021 177.584 -0.029 0.000 1.105 85 A CA -0.997 51.068 52.037 0.046 0.000 0.819 85 A CB 0.503 19.531 19.000 0.047 0.000 1.080 85 A HN 0.276 nan 8.150 nan 0.000 0.476 86 P HA -0.097 nan 4.420 nan 0.000 0.230 86 P C 0.409 177.658 177.300 -0.086 0.000 1.158 86 P CA 1.129 64.160 63.100 -0.115 0.000 0.769 86 P CB 0.048 31.628 31.700 -0.200 0.000 0.807 87 N N -0.767 117.888 118.700 -0.075 0.000 2.203 87 N HA 0.231 4.962 4.740 -0.014 0.000 0.207 87 N C 0.422 175.925 175.510 -0.010 0.000 1.130 87 N CA -0.382 52.642 53.050 -0.043 0.000 0.861 87 N CB 0.208 38.667 38.487 -0.045 0.000 1.005 87 N HN 0.045 nan 8.380 nan 0.000 0.507 88 A N 1.178 123.999 122.820 0.002 0.000 2.507 88 A HA 0.022 4.333 4.320 -0.014 0.000 0.235 88 A C 0.146 177.753 177.584 0.037 0.000 1.070 88 A CA 0.251 52.312 52.037 0.039 0.000 0.768 88 A CB 0.212 19.243 19.000 0.051 0.000 1.011 88 A HN 0.280 nan 8.150 nan 0.000 0.502 89 E N 0.592 120.843 120.200 0.084 0.000 2.044 89 E HA 0.287 4.629 4.350 -0.014 0.000 0.282 89 E C -1.234 175.393 176.600 0.045 0.000 1.031 89 E CA -0.485 55.949 56.400 0.056 0.000 0.824 89 E CB 0.753 30.560 29.700 0.178 0.000 1.076 89 E HN 0.383 nan 8.360 nan 0.000 0.395 90 L N 4.268 125.424 121.223 -0.111 0.000 2.290 90 L HA 0.241 4.572 4.340 -0.014 0.000 0.284 90 L C -1.100 175.604 176.870 -0.277 0.000 1.078 90 L CA -0.204 54.589 54.840 -0.078 0.000 0.815 90 L CB -0.025 41.989 42.059 -0.075 0.000 1.162 90 L HN 0.414 nan 8.230 nan 0.000 0.435 91 Y N 2.631 122.986 120.300 0.091 0.000 2.364 91 Y HA 0.643 5.185 4.550 -0.014 0.000 0.340 91 Y C 0.365 176.288 175.900 0.038 0.000 0.975 91 Y CA -0.982 57.184 58.100 0.110 0.000 1.089 91 Y CB 1.696 40.315 38.460 0.265 0.000 1.192 91 Y HN 0.643 nan 8.280 nan 0.000 0.454 92 A N 3.472 126.339 122.820 0.079 0.000 2.279 92 A HA 0.607 4.918 4.320 -0.014 0.000 0.306 92 A C -0.937 176.601 177.584 -0.077 0.000 1.300 92 A CA -0.499 51.539 52.037 0.001 0.000 0.925 92 A CB -0.246 18.734 19.000 -0.033 0.000 1.152 92 A HN 0.539 nan 8.150 nan 0.000 0.544 93 V N 4.301 124.182 119.914 -0.054 0.000 2.293 93 V HA 0.217 4.329 4.120 -0.014 0.000 0.275 93 V C 0.391 176.477 176.094 -0.014 0.000 1.021 93 V CA -0.625 61.605 62.300 -0.116 0.000 0.815 93 V CB 0.970 32.741 31.823 -0.085 0.000 1.025 93 V HN 0.882 nan 8.190 nan 0.000 0.448 94 K N 3.682 124.063 120.400 -0.030 0.000 2.315 94 K HA 0.283 4.595 4.320 -0.014 0.000 0.291 94 K C 0.673 177.319 176.600 0.075 0.000 1.074 94 K CA -0.065 56.225 56.287 0.005 0.000 0.936 94 K CB 0.969 33.444 32.500 -0.042 0.000 1.049 94 K HN 0.653 nan 8.250 nan 0.000 0.471 95 V N 2.552 122.508 119.914 0.071 0.000 3.556 95 V HA 0.289 4.400 4.120 -0.014 0.000 0.287 95 V C -0.006 176.115 176.094 0.045 0.000 1.422 95 V CA -0.347 62.002 62.300 0.082 0.000 1.038 95 V CB -0.182 31.676 31.823 0.058 0.000 0.850 95 V HN 0.455 nan 8.190 nan 0.000 0.437 96 L N 1.379 122.618 121.223 0.026 0.000 2.342 96 L HA 0.898 5.229 4.340 -0.014 0.000 0.271 96 L C 0.824 177.691 176.870 -0.005 0.000 1.008 96 L CA -0.348 54.492 54.840 0.002 0.000 0.818 96 L CB 1.582 43.628 42.059 -0.022 0.000 1.296 96 L HN 0.204 nan 8.230 nan 0.000 0.427 97 G N 0.202 108.995 108.800 -0.013 0.000 2.588 97 G HA2 0.413 4.364 3.960 -0.014 0.000 0.281 97 G HA3 0.413 4.364 3.960 -0.014 0.000 0.281 97 G C 0.899 175.785 174.900 -0.024 0.000 1.236 97 G CA 0.120 45.210 45.100 -0.017 0.000 0.969 97 G HN 0.809 nan 8.290 nan 0.000 0.504 98 A N -0.399 122.407 122.820 -0.023 0.000 2.024 98 A HA -0.069 4.242 4.320 -0.014 0.000 0.220 98 A C 2.558 180.127 177.584 -0.024 0.000 1.164 98 A CA 2.562 54.584 52.037 -0.024 0.000 0.643 98 A CB -0.664 18.322 19.000 -0.022 0.000 0.806 98 A HN 1.269 nan 8.150 nan 0.000 0.451 99 S N -2.042 113.644 115.700 -0.024 0.000 2.522 99 S HA 0.327 4.788 4.470 -0.014 0.000 0.227 99 S C 1.483 176.059 174.600 -0.040 0.000 0.986 99 S CA 1.210 59.395 58.200 -0.025 0.000 0.929 99 S CB -0.295 62.892 63.200 -0.021 0.000 0.769 99 S HN 1.931 nan 8.310 nan 0.000 0.529 100 G N -0.326 108.441 108.800 -0.055 0.000 2.176 100 G HA2 -0.034 3.917 3.960 -0.014 0.000 0.232 100 G HA3 -0.034 3.917 3.960 -0.014 0.000 0.232 100 G C 0.290 175.133 174.900 -0.095 0.000 0.986 100 G CA -0.224 44.814 45.100 -0.103 0.000 0.643 100 G HN 1.153 nan 8.290 nan 0.000 0.522 101 G N -0.793 107.974 108.800 -0.055 0.000 2.454 101 G HA2 0.891 4.843 3.960 -0.014 0.000 0.329 101 G HA3 0.891 4.843 3.960 -0.014 0.000 0.329 101 G C 0.227 175.114 174.900 -0.023 0.000 1.177 101 G CA 0.162 45.238 45.100 -0.039 0.000 0.951 101 G HN 1.325 nan 8.290 nan 0.000 0.485 102 G N -0.833 107.960 108.800 -0.011 0.000 2.976 102 G HA2 0.716 4.667 3.960 -0.014 0.000 0.276 102 G HA3 0.716 4.667 3.960 -0.014 0.000 0.276 102 G C -0.532 174.372 174.900 0.007 0.000 1.207 102 G CA 0.311 45.412 45.100 0.002 0.000 0.803 102 G HN 1.452 nan 8.290 nan 0.000 0.572 103 S N -1.024 114.684 115.700 0.015 0.000 2.599 103 S HA 0.413 4.874 4.470 -0.014 0.000 0.294 103 S C 0.408 175.017 174.600 0.015 0.000 1.094 103 S CA -0.769 57.439 58.200 0.013 0.000 0.931 103 S CB 2.064 65.273 63.200 0.015 0.000 1.093 103 S HN 0.356 nan 8.310 nan 0.000 0.488 104 N N 1.711 120.419 118.700 0.013 0.000 2.289 104 N HA -0.107 4.624 4.740 -0.014 0.000 0.184 104 N C 1.879 177.392 175.510 0.005 0.000 1.016 104 N CA 1.640 54.698 53.050 0.014 0.000 0.872 104 N CB -0.645 37.849 38.487 0.013 0.000 0.973 104 N HN 0.807 nan 8.380 nan 0.000 0.433 105 S N -0.010 115.693 115.700 0.005 0.000 2.387 105 S HA -0.084 4.378 4.470 -0.014 0.000 0.226 105 S C 2.142 176.740 174.600 -0.004 0.000 1.026 105 S CA 1.148 59.348 58.200 0.001 0.000 0.972 105 S CB -0.513 62.694 63.200 0.012 0.000 0.814 105 S HN 0.422 nan 8.310 nan 0.000 0.477 106 S N 2.439 118.149 115.700 0.017 0.000 2.387 106 S HA 0.073 4.534 4.470 -0.014 0.000 0.226 106 S C 1.861 176.440 174.600 -0.036 0.000 1.026 106 S CA 0.825 59.045 58.200 0.034 0.000 0.972 106 S CB -0.889 62.358 63.200 0.078 0.000 0.814 106 S HN 0.518 nan 8.310 nan 0.000 0.477 107 I N 2.449 123.009 120.570 -0.017 0.000 2.179 107 I HA -0.138 4.023 4.170 -0.014 0.000 0.242 107 I C 3.069 179.151 176.117 -0.059 0.000 1.088 107 I CA 1.186 62.475 61.300 -0.019 0.000 1.357 107 I CB -0.644 37.367 38.000 0.018 0.000 1.051 107 I HN 0.408 nan 8.210 nan 0.000 0.409 108 A N 0.102 122.888 122.820 -0.056 0.000 1.933 108 A HA -0.250 4.061 4.320 -0.014 0.000 0.218 108 A C 2.253 179.746 177.584 -0.151 0.000 1.175 108 A CA 1.515 53.510 52.037 -0.070 0.000 0.628 108 A CB -0.590 18.383 19.000 -0.045 0.000 0.814 108 A HN 0.466 nan 8.150 nan 0.000 0.444 109 Q N -0.795 118.855 119.800 -0.250 0.000 2.124 109 Q HA -0.100 4.231 4.340 -0.014 0.000 0.202 109 Q C 2.175 177.695 176.000 -0.799 0.000 0.977 109 Q CA 1.127 56.626 55.803 -0.506 0.000 0.850 109 Q CB -0.399 27.957 28.738 -0.636 0.000 0.901 109 Q HN 0.700 nan 8.270 nan 0.000 0.429 110 G N 0.692 109.105 108.800 -0.644 0.000 2.418 110 G HA2 -0.217 3.734 3.960 -0.014 0.000 0.217 110 G HA3 -0.217 3.734 3.960 -0.014 0.000 0.217 110 G C 1.361 176.215 174.900 -0.077 0.000 1.158 110 G CA 0.455 45.324 45.100 -0.385 0.000 0.771 110 G HN 0.178 nan 8.290 nan 0.000 0.545 111 L N 0.198 121.380 121.223 -0.068 0.000 2.056 111 L HA -0.022 4.309 4.340 -0.014 0.000 0.207 111 L C 2.943 179.815 176.870 0.003 0.000 1.078 111 L CA 0.911 55.754 54.840 0.005 0.000 0.749 111 L CB -0.227 41.833 42.059 0.001 0.000 0.901 111 L HN 0.124 nan 8.230 nan 0.000 0.433 112 E N -0.760 119.413 120.200 -0.045 0.000 2.077 112 E HA -0.272 4.069 4.350 -0.014 0.000 0.193 112 E C 1.810 178.421 176.600 0.018 0.000 0.989 112 E CA 1.326 57.708 56.400 -0.029 0.000 0.800 112 E CB -0.386 29.284 29.700 -0.050 0.000 0.746 112 E HN 0.573 nan 8.360 nan 0.000 0.452 113 W N 1.762 122.979 121.300 -0.139 0.000 2.338 113 W HA -0.198 4.456 4.660 -0.011 0.000 0.304 113 W C 2.436 178.928 176.519 -0.045 0.000 1.212 113 W CA 2.498 59.819 57.345 -0.040 0.000 1.264 113 W CB -0.248 29.247 29.460 0.059 0.000 1.142 113 W HN 0.070 nan 8.180 nan 0.000 0.512 114 A N 0.491 123.474 122.820 0.270 0.000 1.902 114 A HA -0.068 4.243 4.320 -0.014 0.000 0.217 114 A C 2.196 179.685 177.584 -0.159 0.000 1.181 114 A CA 2.018 54.102 52.037 0.079 0.000 0.623 114 A CB -1.660 17.446 19.000 0.175 0.000 0.818 114 A HN 0.432 nan 8.150 nan 0.000 0.443 115 G N -0.427 108.311 108.800 -0.103 0.000 2.402 115 G HA2 -0.218 3.734 3.960 -0.014 0.000 0.216 115 G HA3 -0.218 3.734 3.960 -0.014 0.000 0.216 115 G C 1.380 176.169 174.900 -0.186 0.000 1.162 115 G CA 0.861 45.890 45.100 -0.117 0.000 0.777 115 G HN 0.498 nan 8.290 nan 0.000 0.539 116 N N 0.938 119.504 118.700 -0.223 0.000 2.453 116 N HA -0.039 4.693 4.740 -0.014 0.000 0.183 116 N C 0.856 176.139 175.510 -0.378 0.000 1.041 116 N CA 0.606 53.504 53.050 -0.252 0.000 0.900 116 N CB -0.095 38.264 38.487 -0.215 0.000 0.961 116 N HN 0.298 nan 8.380 nan 0.000 0.443 117 N N -0.856 117.504 118.700 -0.566 0.000 2.234 117 N HA 0.209 4.940 4.740 -0.014 0.000 0.227 117 N C 0.308 175.505 175.510 -0.520 0.000 1.151 117 N CA 0.197 52.842 53.050 -0.674 0.000 0.865 117 N CB 0.840 38.561 38.487 -1.276 0.000 1.066 117 N HN 0.043 nan 8.380 nan 0.000 0.515 118 G N 1.077 109.650 108.800 -0.377 0.000 2.305 118 G HA2 -0.296 3.655 3.960 -0.014 0.000 0.287 118 G HA3 -0.296 3.655 3.960 -0.014 0.000 0.287 118 G C 0.067 174.697 174.900 -0.449 0.000 1.036 118 G CA -0.034 44.870 45.100 -0.327 0.000 0.887 118 G HN 0.105 nan 8.290 nan 0.000 0.505 119 M N -0.624 118.743 119.600 -0.389 0.000 2.245 119 M HA 0.219 4.690 4.480 -0.014 0.000 0.344 119 M C 1.476 177.609 176.300 -0.278 0.000 1.170 119 M CA 0.506 55.608 55.300 -0.330 0.000 1.135 119 M CB 0.033 32.549 32.600 -0.140 0.000 1.574 119 M HN 0.387 nan 8.290 nan 0.000 0.452 120 H N 0.356 119.434 119.070 0.014 0.000 2.465 120 H HA 0.229 4.777 4.556 -0.014 0.000 0.289 120 H C -0.092 175.269 175.328 0.055 0.000 1.022 120 H CA 0.262 56.331 56.048 0.035 0.000 1.340 120 H CB 0.608 30.399 29.762 0.049 0.000 1.437 120 H HN 0.358 nan 8.280 nan 0.000 0.539 121 V N 0.527 120.545 119.914 0.173 0.000 2.709 121 V HA 0.659 4.770 4.120 -0.014 0.000 0.308 121 V C -0.734 175.433 176.094 0.122 0.000 1.062 121 V CA -1.038 61.346 62.300 0.141 0.000 0.901 121 V CB 1.847 33.756 31.823 0.144 0.000 1.003 121 V HN 0.279 nan 8.190 nan 0.000 0.425 122 A N 3.242 126.128 122.820 0.110 0.000 2.304 122 A HA 0.737 5.048 4.320 -0.014 0.000 0.314 122 A C -0.525 177.123 177.584 0.106 0.000 1.187 122 A CA -0.589 51.516 52.037 0.113 0.000 0.810 122 A CB 0.695 19.757 19.000 0.103 0.000 1.183 122 A HN 0.894 nan 8.150 nan 0.000 0.487 123 N N 2.217 120.981 118.700 0.107 0.000 2.425 123 N HA 0.539 5.270 4.740 -0.014 0.000 0.268 123 N C -0.975 174.594 175.510 0.099 0.000 0.991 123 N CA -0.380 52.728 53.050 0.097 0.000 0.931 123 N CB 0.568 39.107 38.487 0.087 0.000 1.130 123 N HN 0.525 nan 8.380 nan 0.000 0.493 124 L N 3.133 124.416 121.223 0.099 0.000 2.435 124 L HA 0.319 4.650 4.340 -0.014 0.000 0.253 124 L C -0.136 176.801 176.870 0.112 0.000 1.087 124 L CA -0.505 54.395 54.840 0.101 0.000 0.950 124 L CB 1.019 43.134 42.059 0.093 0.000 1.304 124 L HN 0.553 nan 8.230 nan 0.000 0.453 125 S N 4.372 120.155 115.700 0.140 0.000 4.183 125 S HA 0.447 4.908 4.470 -0.014 0.000 0.195 125 S C -0.071 174.652 174.600 0.204 0.000 1.421 125 S CA -0.320 57.990 58.200 0.183 0.000 0.920 125 S CB -0.596 62.729 63.200 0.207 0.000 1.525 125 S HN 0.476 nan 8.310 nan 0.000 0.447 126 L N -1.934 119.360 121.223 0.119 0.000 2.720 126 L HA 1.051 5.382 4.340 -0.014 0.000 0.261 126 L C -0.378 176.525 176.870 0.055 0.000 1.046 126 L CA -0.914 53.964 54.840 0.064 0.000 0.886 126 L CB 0.926 43.012 42.059 0.045 0.000 1.493 126 L HN 0.126 nan 8.230 nan 0.000 0.407 127 G N -0.847 107.975 108.800 0.037 0.000 2.695 127 G HA2 0.668 4.619 3.960 -0.014 0.000 0.290 127 G HA3 0.668 4.619 3.960 -0.014 0.000 0.290 127 G C -1.921 173.007 174.900 0.046 0.000 1.410 127 G CA -0.280 44.846 45.100 0.043 0.000 0.844 127 G HN 0.838 nan 8.290 nan 0.000 0.478 128 S N -0.382 115.363 115.700 0.074 0.000 2.521 128 S HA 0.699 5.160 4.470 -0.014 0.000 0.295 128 S C -1.990 172.678 174.600 0.115 0.000 1.098 128 S CA -1.462 56.782 58.200 0.074 0.000 0.999 128 S CB 2.371 65.611 63.200 0.066 0.000 1.034 128 S HN 0.205 nan 8.310 nan 0.000 0.483 129 P HA 0.177 nan 4.420 nan 0.000 0.227 129 P C -0.310 177.083 177.300 0.155 0.000 1.161 129 P CA 0.374 63.531 63.100 0.096 0.000 0.788 129 P CB 0.154 31.882 31.700 0.046 0.000 0.822 130 S N 0.168 115.917 115.700 0.081 0.000 2.566 130 S HA 0.538 5.000 4.470 -0.014 0.000 0.298 130 S C -2.710 171.670 174.600 -0.366 0.000 1.083 130 S CA -1.557 56.617 58.200 -0.043 0.000 0.978 130 S CB 1.332 64.506 63.200 -0.044 0.000 1.073 130 S HN -0.051 nan 8.310 nan 0.000 0.491 131 P HA 0.177 nan 4.420 nan 0.000 0.269 131 P C -0.779 176.340 177.300 -0.302 0.000 1.215 131 P CA -0.162 62.397 63.100 -0.903 0.000 0.780 131 P CB 0.559 31.913 31.700 -0.577 0.000 0.898 132 S N 0.459 116.085 115.700 -0.123 0.000 2.736 132 S HA 0.496 4.958 4.470 -0.014 0.000 0.285 132 S C 1.002 175.591 174.600 -0.019 0.000 1.163 132 S CA -0.200 57.977 58.200 -0.038 0.000 1.025 132 S CB 0.660 63.856 63.200 -0.006 0.000 1.030 132 S HN 0.430 nan 8.310 nan 0.000 0.486 133 A N 4.011 126.801 122.820 -0.050 0.000 1.978 133 A HA -0.015 4.296 4.320 -0.014 0.000 0.220 133 A C 2.025 179.556 177.584 -0.088 0.000 1.170 133 A CA 2.409 54.395 52.037 -0.084 0.000 0.636 133 A CB -1.238 17.723 19.000 -0.065 0.000 0.810 133 A HN 0.795 nan 8.150 nan 0.000 0.448 134 T N -0.167 114.357 114.554 -0.051 0.000 2.746 134 T HA -0.108 4.234 4.350 -0.014 0.000 0.267 134 T C 1.786 176.463 174.700 -0.037 0.000 1.039 134 T CA 1.520 63.595 62.100 -0.041 0.000 1.142 134 T CB -0.288 68.566 68.868 -0.023 0.000 0.866 134 T HN 0.274 nan 8.240 nan 0.000 0.444 135 L N 1.025 122.247 121.223 -0.002 0.000 2.056 135 L HA -0.008 4.323 4.340 -0.014 0.000 0.207 135 L C 2.543 179.396 176.870 -0.029 0.000 1.078 135 L CA 1.734 56.606 54.840 0.053 0.000 0.749 135 L CB -0.491 41.679 42.059 0.185 0.000 0.901 135 L HN 0.295 nan 8.230 nan 0.000 0.433 136 E N -1.002 119.054 120.200 -0.240 0.000 2.051 136 E HA -0.262 4.079 4.350 -0.014 0.000 0.192 136 E C 2.005 178.424 176.600 -0.301 0.000 0.991 136 E CA 1.385 57.397 56.400 -0.646 0.000 0.799 136 E CB -0.039 29.064 29.700 -0.996 0.000 0.748 136 E HN 0.637 nan 8.360 nan 0.000 0.449 137 Q N -0.043 119.644 119.800 -0.189 0.000 2.167 137 Q HA -0.102 4.230 4.340 -0.014 0.000 0.202 137 Q C 2.193 178.144 176.000 -0.081 0.000 0.970 137 Q CA 1.170 56.901 55.803 -0.119 0.000 0.855 137 Q CB -0.272 28.415 28.738 -0.086 0.000 0.911 137 Q HN 0.276 nan 8.270 nan 0.000 0.438 138 A N 1.492 124.274 122.820 -0.064 0.000 1.902 138 A HA -0.099 4.213 4.320 -0.014 0.000 0.217 138 A C 2.455 180.026 177.584 -0.021 0.000 1.181 138 A CA 1.404 53.419 52.037 -0.037 0.000 0.623 138 A CB -0.779 18.205 19.000 -0.027 0.000 0.818 138 A HN 0.199 nan 8.150 nan 0.000 0.443 139 V N 0.725 120.631 119.914 -0.014 0.000 2.343 139 V HA -0.304 3.807 4.120 -0.014 0.000 0.247 139 V C 2.191 178.284 176.094 -0.002 0.000 1.051 139 V CA 2.333 64.644 62.300 0.020 0.000 1.036 139 V CB -1.062 30.804 31.823 0.071 0.000 0.654 139 V HN 0.655 nan 8.190 nan 0.000 0.451 140 N N -0.504 118.172 118.700 -0.040 0.000 2.142 140 N HA -0.167 4.565 4.740 -0.014 0.000 0.186 140 N C 2.077 177.572 175.510 -0.025 0.000 1.023 140 N CA 1.290 54.318 53.050 -0.037 0.000 0.852 140 N CB -0.161 38.287 38.487 -0.065 0.000 0.998 140 N HN 0.387 nan 8.380 nan 0.000 0.424 141 S N 0.790 116.472 115.700 -0.031 0.000 2.356 141 S HA -0.109 4.352 4.470 -0.014 0.000 0.223 141 S C 2.033 176.621 174.600 -0.020 0.000 1.032 141 S CA 1.304 59.488 58.200 -0.027 0.000 1.005 141 S CB -0.264 62.916 63.200 -0.032 0.000 0.867 141 S HN 0.388 nan 8.310 nan 0.000 0.449 142 A N 0.347 123.159 122.820 -0.013 0.000 1.933 142 A HA -0.037 4.274 4.320 -0.014 0.000 0.218 142 A C 2.372 179.958 177.584 0.003 0.000 1.175 142 A CA 2.191 54.225 52.037 -0.006 0.000 0.628 142 A CB -1.484 17.521 19.000 0.010 0.000 0.814 142 A HN 0.597 nan 8.150 nan 0.000 0.444 143 T N -0.254 114.305 114.554 0.010 0.000 2.737 143 T HA -0.139 4.203 4.350 -0.014 0.000 0.265 143 T C 2.311 177.016 174.700 0.008 0.000 1.038 143 T CA 1.882 63.993 62.100 0.017 0.000 1.144 143 T CB -0.343 68.537 68.868 0.021 0.000 0.866 143 T HN 0.678 nan 8.240 nan 0.000 0.434 144 S N 1.465 117.163 115.700 -0.003 0.000 2.423 144 S HA -0.093 4.368 4.470 -0.014 0.000 0.231 144 S C 1.951 176.546 174.600 -0.008 0.000 1.014 144 S CA 0.660 58.856 58.200 -0.006 0.000 0.965 144 S CB -0.268 62.925 63.200 -0.013 0.000 0.785 144 S HN 0.446 nan 8.310 nan 0.000 0.495 145 R N 0.184 120.676 120.500 -0.013 0.000 2.307 145 R HA 0.192 4.524 4.340 -0.014 0.000 0.199 145 R C 1.701 177.995 176.300 -0.010 0.000 1.000 145 R CA 0.686 56.774 56.100 -0.020 0.000 1.023 145 R CB -0.293 29.984 30.300 -0.039 0.000 0.908 145 R HN 0.602 nan 8.270 nan 0.000 0.473 146 G N 0.372 109.176 108.800 0.007 0.000 2.205 146 G HA2 -0.208 3.744 3.960 -0.014 0.000 0.180 146 G HA3 -0.208 3.744 3.960 -0.014 0.000 0.180 146 G C 0.117 175.047 174.900 0.050 0.000 1.004 146 G CA -0.292 44.827 45.100 0.031 0.000 0.670 146 G HN 0.083 nan 8.290 nan 0.000 0.496 147 V N 1.761 121.694 119.914 0.032 0.000 2.686 147 V HA 0.589 4.701 4.120 -0.014 0.000 0.295 147 V C 0.671 176.806 176.094 0.067 0.000 1.055 147 V CA -0.450 61.879 62.300 0.048 0.000 1.050 147 V CB 1.641 33.480 31.823 0.027 0.000 0.984 147 V HN 0.460 nan 8.190 nan 0.000 0.482 148 L N 6.655 127.932 121.223 0.091 0.000 2.260 148 L HA 0.476 4.808 4.340 -0.014 0.000 0.289 148 L C -0.211 176.712 176.870 0.088 0.000 1.057 148 L CA 0.312 55.206 54.840 0.090 0.000 0.811 148 L CB 1.186 43.308 42.059 0.105 0.000 1.184 148 L HN 0.434 nan 8.230 nan 0.000 0.429 149 V N 6.354 126.316 119.914 0.081 0.000 2.406 149 V HA 0.442 4.553 4.120 -0.014 0.000 0.272 149 V C -0.104 176.042 176.094 0.087 0.000 1.043 149 V CA -0.525 61.826 62.300 0.085 0.000 0.915 149 V CB 1.378 33.251 31.823 0.084 0.000 0.988 149 V HN 0.551 nan 8.190 nan 0.000 0.466 150 V N 4.241 124.209 119.914 0.089 0.000 2.487 150 V HA 0.896 5.008 4.120 -0.014 0.000 0.298 150 V C 0.166 176.312 176.094 0.087 0.000 1.028 150 V CA -0.389 61.963 62.300 0.087 0.000 0.860 150 V CB 1.543 33.419 31.823 0.088 0.000 0.991 150 V HN 1.011 nan 8.190 nan 0.000 0.427 151 A N 3.486 126.354 122.820 0.080 0.000 2.475 151 A HA 0.963 5.274 4.320 -0.014 0.000 0.301 151 A C -0.169 177.457 177.584 0.071 0.000 1.059 151 A CA -0.350 51.733 52.037 0.077 0.000 0.710 151 A CB 1.712 20.755 19.000 0.071 0.000 1.288 151 A HN 1.376 nan 8.150 nan 0.000 0.408 152 A N 0.668 123.535 122.820 0.078 0.000 2.388 152 A HA 0.513 4.824 4.320 -0.014 0.000 0.257 152 A C 1.364 178.981 177.584 0.055 0.000 1.095 152 A CA 0.326 52.413 52.037 0.084 0.000 0.791 152 A CB 0.066 19.131 19.000 0.109 0.000 1.029 152 A HN 1.989 nan 8.150 nan 0.000 0.489 153 S N 1.806 117.539 115.700 0.056 0.000 2.461 153 S HA 0.404 4.865 4.470 -0.014 0.000 0.228 153 S C 1.025 175.637 174.600 0.019 0.000 1.005 153 S CA 0.754 58.965 58.200 0.018 0.000 0.942 153 S CB -0.740 62.477 63.200 0.027 0.000 0.776 153 S HN 2.686 nan 8.310 nan 0.000 0.514 154 G N 0.896 109.738 108.800 0.070 0.000 2.570 154 G HA2 -0.066 3.885 3.960 -0.014 0.000 0.686 154 G HA3 -0.066 3.885 3.960 -0.014 0.000 0.686 154 G C -0.651 174.329 174.900 0.134 0.000 1.257 154 G CA -0.382 44.762 45.100 0.074 0.000 0.846 154 G HN 0.214 nan 8.290 nan 0.000 0.627 155 N N 0.108 118.882 118.700 0.123 0.000 2.275 155 N HA 0.142 4.874 4.740 -0.014 0.000 0.236 155 N C 1.911 177.514 175.510 0.156 0.000 1.154 155 N CA 0.638 53.804 53.050 0.194 0.000 0.866 155 N CB 1.057 39.573 38.487 0.048 0.000 1.093 155 N HN 0.853 nan 8.380 nan 0.000 0.515 156 S N -0.547 115.212 115.700 0.100 0.000 2.527 156 S HA 0.125 4.587 4.470 -0.014 0.000 0.222 156 S C 1.585 176.237 174.600 0.086 0.000 0.985 156 S CA 0.838 59.080 58.200 0.071 0.000 0.921 156 S CB -0.012 63.203 63.200 0.026 0.000 0.772 156 S HN 0.370 nan 8.310 nan 0.000 0.529 157 G N 0.677 109.546 108.800 0.115 0.000 2.176 157 G HA2 -0.146 3.806 3.960 -0.014 0.000 0.253 157 G HA3 -0.146 3.806 3.960 -0.014 0.000 0.253 157 G C 0.387 175.334 174.900 0.079 0.000 0.979 157 G CA 0.155 45.328 45.100 0.122 0.000 0.641 157 G HN 1.233 nan 8.290 nan 0.000 0.530 164 S N -0.049 115.387 115.700 -0.439 0.000 2.595 164 S HA 0.830 5.291 4.470 -0.014 0.000 0.281 164 S C -0.307 174.138 174.600 -0.257 0.000 1.117 164 S CA -0.911 57.117 58.200 -0.287 0.000 0.873 164 S CB 2.359 65.441 63.200 -0.197 0.000 1.108 164 S HN 1.060 nan 8.310 nan 0.000 0.477 165 I N -0.840 119.582 120.570 -0.246 0.000 2.707 165 I HA 0.728 4.889 4.170 -0.014 0.000 0.309 165 I C 0.092 176.021 176.117 -0.314 0.000 1.001 165 I CA -0.666 60.499 61.300 -0.225 0.000 1.129 165 I CB 1.829 39.721 38.000 -0.181 0.000 1.308 165 I HN 0.569 nan 8.210 nan 0.000 0.466 166 S N 1.705 117.268 115.700 -0.228 0.000 2.634 166 S HA 0.403 4.864 4.470 -0.014 0.000 0.261 166 S C -0.766 173.598 174.600 -0.393 0.000 1.271 166 S CA -0.189 57.872 58.200 -0.232 0.000 0.985 166 S CB 0.359 63.516 63.200 -0.071 0.000 0.968 166 S HN 0.467 nan 8.310 nan 0.000 0.568 167 Y N 1.412 121.617 120.300 -0.157 0.000 2.334 167 Y HA 0.327 4.868 4.550 -0.015 0.000 0.328 167 Y C -1.315 174.522 175.900 -0.104 0.000 1.130 167 Y CA -1.901 56.051 58.100 -0.246 0.000 1.163 167 Y CB 0.978 39.266 38.460 -0.286 0.000 1.207 167 Y HN 0.493 nan 8.280 nan 0.000 0.471 168 P HA 0.040 nan 4.420 nan 0.000 0.255 168 P C 0.833 178.127 177.300 -0.010 0.000 1.248 168 P CA 0.697 63.856 63.100 0.098 0.000 0.807 168 P CB 0.154 32.027 31.700 0.289 0.000 1.150 169 A N 1.159 123.944 122.820 -0.057 0.000 1.948 169 A HA -0.216 4.096 4.320 -0.014 0.000 0.220 169 A C 2.422 179.920 177.584 -0.143 0.000 1.177 169 A CA 1.438 53.437 52.037 -0.063 0.000 0.636 169 A CB -1.275 17.689 19.000 -0.060 0.000 0.815 169 A HN 0.088 nan 8.150 nan 0.000 0.449 170 R N -1.903 118.372 120.500 -0.374 0.000 2.237 170 R HA -0.056 4.275 4.340 -0.014 0.000 0.219 170 R C -0.366 175.824 176.300 -0.182 0.000 1.080 170 R CA 0.105 55.959 56.100 -0.411 0.000 0.995 170 R CB -0.176 29.608 30.300 -0.860 0.000 0.875 170 R HN 0.514 nan 8.270 nan 0.000 0.462 171 Y N -0.281 120.051 120.300 0.053 0.000 2.480 171 Y HA 0.030 4.571 4.550 -0.015 0.000 0.338 171 Y C 1.387 177.315 175.900 0.047 0.000 1.220 171 Y CA -0.368 57.787 58.100 0.093 0.000 1.430 171 Y CB 0.525 39.056 38.460 0.118 0.000 1.311 171 Y HN 0.014 nan 8.280 nan 0.000 0.575 172 A N 2.590 125.551 122.820 0.235 0.000 1.940 172 A HA -0.239 4.073 4.320 -0.014 0.000 0.219 172 A C 1.647 179.292 177.584 0.103 0.000 1.176 172 A CA 1.977 54.088 52.037 0.124 0.000 0.631 172 A CB -0.673 18.381 19.000 0.090 0.000 0.814 172 A HN 0.939 nan 8.150 nan 0.000 0.446 173 N N -0.683 118.084 118.700 0.113 0.000 2.383 173 N HA 0.331 5.063 4.740 -0.014 0.000 0.192 173 N C 0.010 175.575 175.510 0.093 0.000 1.141 173 N CA 0.110 53.208 53.050 0.080 0.000 0.851 173 N CB 0.146 38.664 38.487 0.052 0.000 0.976 173 N HN 0.457 nan 8.380 nan 0.000 0.465 174 A N 0.861 123.753 122.820 0.120 0.000 2.304 174 A HA 0.395 4.706 4.320 -0.014 0.000 0.323 174 A C -0.252 177.380 177.584 0.080 0.000 1.195 174 A CA -0.501 51.601 52.037 0.108 0.000 0.826 174 A CB 0.630 19.711 19.000 0.135 0.000 1.184 174 A HN 0.189 nan 8.150 nan 0.000 0.496 175 M N 3.146 122.790 119.600 0.073 0.000 2.188 175 M HA 0.458 4.930 4.480 -0.014 0.000 0.354 175 M C 0.164 176.498 176.300 0.057 0.000 1.342 175 M CA 0.044 55.381 55.300 0.063 0.000 1.117 175 M CB 0.487 33.128 32.600 0.069 0.000 1.670 175 M HN 0.766 nan 8.290 nan 0.000 0.466 176 A N 5.681 128.527 122.820 0.043 0.000 2.276 176 A HA 0.646 4.957 4.320 -0.014 0.000 0.316 176 A C -0.996 176.616 177.584 0.046 0.000 1.229 176 A CA -0.656 51.400 52.037 0.033 0.000 0.851 176 A CB 0.669 19.671 19.000 0.003 0.000 1.165 176 A HN 0.663 nan 8.150 nan 0.000 0.513 177 V N 2.723 122.672 119.914 0.058 0.000 2.448 177 V HA 0.694 4.806 4.120 -0.014 0.000 0.295 177 V C 0.876 177.018 176.094 0.080 0.000 1.025 177 V CA -0.056 62.287 62.300 0.072 0.000 0.859 177 V CB 1.368 33.243 31.823 0.086 0.000 0.988 177 V HN 1.110 nan 8.190 nan 0.000 0.431 178 G N 2.571 111.418 108.800 0.080 0.000 2.613 178 G HA2 0.794 4.746 3.960 -0.014 0.000 0.303 178 G HA3 0.794 4.746 3.960 -0.014 0.000 0.303 178 G C -0.724 174.229 174.900 0.089 0.000 1.312 178 G CA -0.352 44.799 45.100 0.085 0.000 1.036 178 G HN 1.094 nan 8.290 nan 0.000 0.513 179 A N -0.259 122.603 122.820 0.070 0.000 2.355 179 A HA 0.837 5.149 4.320 -0.014 0.000 0.317 179 A C 0.221 177.814 177.584 0.015 0.000 1.094 179 A CA -0.237 51.842 52.037 0.070 0.000 0.764 179 A CB 1.321 20.418 19.000 0.161 0.000 1.230 179 A HN 1.279 nan 8.150 nan 0.000 0.448 180 T N -0.661 113.932 114.554 0.065 0.000 2.940 180 T HA 0.721 5.062 4.350 -0.014 0.000 0.288 180 T C -0.373 174.421 174.700 0.155 0.000 1.045 180 T CA -0.444 61.706 62.100 0.083 0.000 1.018 180 T CB 1.478 70.406 68.868 0.100 0.000 1.151 180 T HN 0.707 nan 8.240 nan 0.000 0.529 181 D N 0.107 120.575 120.400 0.114 0.000 2.567 181 D HA 0.250 4.881 4.640 -0.014 0.000 0.275 181 D C 0.895 177.216 176.300 0.034 0.000 1.195 181 D CA -0.758 53.314 54.000 0.119 0.000 1.087 181 D CB 0.228 41.033 40.800 0.009 0.000 1.165 181 D HN 0.452 nan 8.370 nan 0.000 0.609 182 Q N -1.054 118.563 119.800 -0.305 0.000 2.488 182 Q HA 0.120 4.452 4.340 -0.014 0.000 0.211 182 Q C 0.471 176.321 176.000 -0.251 0.000 0.967 182 Q CA 0.732 56.169 55.803 -0.609 0.000 0.926 182 Q CB -0.184 28.032 28.738 -0.870 0.000 0.992 182 Q HN 0.331 nan 8.270 nan 0.000 0.506 183 N N 0.431 119.048 118.700 -0.138 0.000 2.270 183 N HA 0.037 4.769 4.740 -0.014 0.000 0.198 183 N C -0.483 174.995 175.510 -0.053 0.000 1.117 183 N CA 0.075 53.072 53.050 -0.089 0.000 0.845 183 N CB 0.507 38.948 38.487 -0.077 0.000 0.980 183 N HN 0.116 nan 8.380 nan 0.000 0.486 184 N N 0.860 119.546 118.700 -0.022 0.000 2.747 184 N HA -0.162 4.569 4.740 -0.014 0.000 0.249 184 N C -0.883 174.601 175.510 -0.043 0.000 1.107 184 N CA 0.616 53.654 53.050 -0.019 0.000 0.707 184 N CB -1.528 36.926 38.487 -0.056 0.000 1.054 184 N HN 0.356 nan 8.380 nan 0.000 0.555 185 N N 0.626 119.325 118.700 -0.001 0.000 2.489 185 N HA 0.178 4.909 4.740 -0.014 0.000 0.284 185 N C 0.528 176.103 175.510 0.107 0.000 1.158 185 N CA -0.457 52.626 53.050 0.055 0.000 0.965 185 N CB 1.067 39.564 38.487 0.017 0.000 1.195 185 N HN 0.188 nan 8.380 nan 0.000 0.506 186 R N 0.781 121.395 120.500 0.190 0.000 2.484 186 R HA 0.178 4.509 4.340 -0.014 0.000 0.293 186 R C -0.191 176.035 176.300 -0.124 0.000 1.023 186 R CA -0.365 55.750 56.100 0.025 0.000 1.037 186 R CB 0.179 30.371 30.300 -0.180 0.000 0.951 186 R HN 0.618 nan 8.270 nan 0.000 0.418 187 A N 3.338 126.013 122.820 -0.243 0.000 2.511 187 A HA 0.019 4.330 4.320 -0.014 0.000 0.242 187 A C 1.430 178.704 177.584 -0.517 0.000 1.069 187 A CA 0.451 52.194 52.037 -0.489 0.000 0.763 187 A CB 0.340 18.722 19.000 -1.030 0.000 1.001 187 A HN 1.034 nan 8.150 nan 0.000 0.498 188 S N 1.917 117.418 115.700 -0.331 0.000 2.402 188 S HA -0.252 4.209 4.470 -0.014 0.000 0.233 188 S C 1.284 175.829 174.600 -0.092 0.000 1.030 188 S CA 1.944 60.059 58.200 -0.142 0.000 1.003 188 S CB -0.850 62.344 63.200 -0.009 0.000 0.813 188 S HN 1.160 nan 8.310 nan 0.000 0.477 189 F N 1.839 121.821 119.950 0.053 0.000 2.710 189 F HA 0.456 4.975 4.527 -0.013 0.000 0.298 189 F C 1.042 176.883 175.800 0.069 0.000 1.137 189 F CA -0.332 57.702 58.000 0.056 0.000 1.444 189 F CB -0.937 38.093 39.000 0.050 0.000 1.111 189 F HN 0.141 nan 8.300 nan 0.000 0.580 190 S N 1.580 117.170 115.700 -0.184 0.000 2.488 190 S HA 0.113 4.574 4.470 -0.014 0.000 0.278 190 S C 0.075 174.749 174.600 0.123 0.000 1.259 190 S CA -0.499 57.706 58.200 0.009 0.000 1.061 190 S CB 0.093 63.210 63.200 -0.139 0.000 0.910 190 S HN 0.470 nan 8.310 nan 0.000 0.491 191 Q N 2.701 122.576 119.800 0.125 0.000 2.392 191 Q HA 0.364 4.696 4.340 -0.014 0.000 0.262 191 Q C -0.591 175.457 176.000 0.081 0.000 1.003 191 Q CA 0.104 55.939 55.803 0.053 0.000 0.888 191 Q CB 0.633 29.357 28.738 -0.024 0.000 1.260 191 Q HN 0.815 nan 8.270 nan 0.000 0.435 192 Y N -1.481 118.774 120.300 -0.075 0.000 2.818 192 Y HA 0.842 5.383 4.550 -0.015 0.000 0.322 192 Y C 0.106 175.954 175.900 -0.087 0.000 1.323 192 Y CA -0.386 57.656 58.100 -0.096 0.000 1.090 192 Y CB 0.805 39.178 38.460 -0.146 0.000 1.328 192 Y HN 0.780 nan 8.280 nan 0.000 0.482 193 G N -0.030 108.803 108.800 0.056 0.000 2.306 193 G HA2 0.411 4.362 3.960 -0.014 0.000 0.262 193 G HA3 0.411 4.362 3.960 -0.014 0.000 0.262 193 G C -0.950 173.936 174.900 -0.023 0.000 1.263 193 G CA -0.382 44.699 45.100 -0.031 0.000 1.088 193 G HN 1.582 nan 8.290 nan 0.000 0.489 194 A N -0.157 122.634 122.820 -0.048 0.000 2.561 194 A HA 0.583 4.894 4.320 -0.014 0.000 0.251 194 A C 1.889 179.443 177.584 -0.050 0.000 1.062 194 A CA 2.556 54.571 52.037 -0.037 0.000 0.761 194 A CB -0.645 18.330 19.000 -0.041 0.000 0.986 194 A HN 2.913 nan 8.150 nan 0.000 0.510 195 G N 1.092 109.878 108.800 -0.023 0.000 2.218 195 G HA2 -0.113 3.839 3.960 -0.014 0.000 0.216 195 G HA3 -0.113 3.839 3.960 -0.014 0.000 0.216 195 G C 0.110 175.002 174.900 -0.013 0.000 0.994 195 G CA 0.076 45.161 45.100 -0.025 0.000 0.637 195 G HN 1.412 nan 8.290 nan 0.000 0.505 196 L N 2.077 123.298 121.223 -0.004 0.000 2.462 196 L HA 0.470 4.801 4.340 -0.014 0.000 0.272 196 L C 0.908 177.797 176.870 0.031 0.000 1.166 196 L CA 0.696 55.545 54.840 0.016 0.000 0.880 196 L CB 0.641 42.719 42.059 0.032 0.000 1.142 196 L HN 0.196 nan 8.230 nan 0.000 0.473 197 D N 4.558 124.981 120.400 0.038 0.000 2.394 197 D HA 0.227 4.858 4.640 -0.014 0.000 0.226 197 D C 0.278 176.609 176.300 0.052 0.000 0.990 197 D CA 0.771 54.797 54.000 0.043 0.000 0.902 197 D CB 1.062 41.888 40.800 0.044 0.000 1.038 197 D HN 0.464 nan 8.370 nan 0.000 0.499 198 I N 0.008 120.613 120.570 0.060 0.000 3.099 198 I HA 0.164 4.325 4.170 -0.014 0.000 0.308 198 I C -1.901 174.261 176.117 0.075 0.000 1.405 198 I CA -0.855 60.484 61.300 0.064 0.000 0.953 198 I CB 2.325 40.357 38.000 0.053 0.000 1.324 198 I HN -0.225 nan 8.210 nan 0.000 0.495 199 V N 1.386 121.345 119.914 0.075 0.000 3.102 199 V HA 1.080 5.191 4.120 -0.014 0.000 0.312 199 V C -0.807 175.309 176.094 0.037 0.000 1.135 199 V CA -0.187 62.160 62.300 0.077 0.000 1.022 199 V CB 1.338 33.237 31.823 0.126 0.000 1.056 199 V HN 1.133 nan 8.190 nan 0.000 0.436 200 A N 2.012 124.840 122.820 0.014 0.000 2.609 200 A HA 0.975 5.287 4.320 -0.014 0.000 0.291 200 A C -3.326 174.170 177.584 -0.147 0.000 1.096 200 A CA -1.727 50.258 52.037 -0.085 0.000 0.684 200 A CB 1.613 20.575 19.000 -0.063 0.000 1.282 200 A HN 0.709 nan 8.150 nan 0.000 0.412 201 P HA 0.273 nan 4.420 nan 0.000 0.264 201 P C 0.663 177.851 177.300 -0.186 0.000 1.193 201 P CA 1.022 63.910 63.100 -0.354 0.000 0.763 201 P CB 0.677 31.777 31.700 -0.999 0.000 0.810 202 G N 1.725 110.595 108.800 0.117 0.000 4.596 202 G HA2 0.286 4.238 3.960 -0.014 0.000 0.276 202 G HA3 0.286 4.238 3.960 -0.014 0.000 0.276 202 G C -0.676 174.460 174.900 0.394 0.000 1.013 202 G CA 0.043 45.293 45.100 0.250 0.000 0.778 202 G HN 0.388 nan 8.290 nan 0.000 0.389 203 V N 0.704 120.889 119.914 0.452 0.000 2.495 203 V HA 0.365 4.476 4.120 -0.014 0.000 0.298 203 V C 0.238 176.632 176.094 0.500 0.000 1.031 203 V CA -0.844 61.727 62.300 0.453 0.000 0.871 203 V CB 1.075 33.126 31.823 0.380 0.000 0.988 203 V HN 0.564 nan 8.190 nan 0.000 0.432 204 N N 1.657 120.561 118.700 0.339 0.000 2.714 204 N HA -0.141 4.591 4.740 -0.014 0.000 0.253 204 N C -0.475 175.285 175.510 0.417 0.000 1.024 204 N CA 0.006 53.253 53.050 0.329 0.000 0.726 204 N CB -0.595 38.067 38.487 0.291 0.000 0.908 204 N HN 0.437 nan 8.380 nan 0.000 0.542 205 V N 1.042 121.135 119.914 0.297 0.000 2.368 205 V HA 0.116 4.227 4.120 -0.014 0.000 0.266 205 V C 0.656 176.903 176.094 0.255 0.000 1.045 205 V CA -0.166 62.265 62.300 0.218 0.000 0.899 205 V CB 1.450 33.404 31.823 0.218 0.000 1.006 205 V HN 0.285 nan 8.190 nan 0.000 0.470 206 Q N 2.896 122.791 119.800 0.158 0.000 2.286 206 Q HA 0.553 4.884 4.340 -0.014 0.000 0.257 206 Q C -0.198 175.783 176.000 -0.031 0.000 0.941 206 Q CA 0.146 56.025 55.803 0.127 0.000 0.912 206 Q CB 1.347 30.145 28.738 0.100 0.000 1.192 206 Q HN 0.826 nan 8.270 nan 0.000 0.410 207 S N 0.969 116.601 115.700 -0.113 0.000 2.727 207 S HA 0.433 4.895 4.470 -0.014 0.000 0.278 207 S C -1.162 173.419 174.600 -0.033 0.000 1.186 207 S CA -0.505 57.515 58.200 -0.300 0.000 0.836 207 S CB 1.192 63.828 63.200 -0.940 0.000 1.186 207 S HN 0.726 nan 8.310 nan 0.000 0.499 208 T N 0.689 115.170 114.554 -0.121 0.000 2.926 208 T HA 0.522 4.863 4.350 -0.014 0.000 0.307 208 T C -0.938 173.776 174.700 0.023 0.000 1.059 208 T CA 0.153 62.105 62.100 -0.247 0.000 1.122 208 T CB 0.338 68.834 68.868 -0.620 0.000 0.972 208 T HN 0.484 nan 8.240 nan 0.000 0.545 209 Y N 1.706 121.930 120.300 -0.126 0.000 2.562 209 Y HA 0.478 5.022 4.550 -0.011 0.000 0.345 209 Y C -2.643 173.288 175.900 0.052 0.000 1.045 209 Y CA -2.517 55.592 58.100 0.014 0.000 1.028 209 Y CB 2.233 40.721 38.460 0.047 0.000 1.297 209 Y HN 0.519 nan 8.280 nan 0.000 0.463 210 P HA 0.227 nan 4.420 nan 0.000 0.268 210 P C 0.000 177.287 177.300 -0.022 0.000 1.208 210 P CA 1.855 64.898 63.100 -0.095 0.000 0.777 210 P CB 0.554 32.137 31.700 -0.196 0.000 0.875 211 G N 1.007 109.776 108.800 -0.052 0.000 2.132 211 G HA2 -0.242 3.709 3.960 -0.014 0.000 0.228 211 G HA3 -0.242 3.709 3.960 -0.014 0.000 0.228 211 G C 0.334 175.160 174.900 -0.123 0.000 1.000 211 G CA 0.091 45.157 45.100 -0.056 0.000 0.693 211 G HN 0.553 nan 8.290 nan 0.000 0.515 212 S N -1.607 113.934 115.700 -0.264 0.000 3.614 212 S HA -0.180 4.282 4.470 -0.014 0.000 0.360 212 S C 0.651 175.016 174.600 -0.391 0.000 1.023 212 S CA 2.289 60.149 58.200 -0.566 0.000 1.114 212 S CB -1.564 61.418 63.200 -0.364 0.000 0.907 212 S HN 1.920 nan 8.310 nan 0.000 0.470 213 T N -1.088 113.323 114.554 -0.238 0.000 2.645 213 T HA 0.787 5.129 4.350 -0.014 0.000 0.273 213 T C -1.655 172.770 174.700 -0.458 0.000 0.960 213 T CA -0.515 61.460 62.100 -0.209 0.000 1.051 213 T CB 0.932 69.816 68.868 0.027 0.000 1.366 213 T HN 0.188 nan 8.240 nan 0.000 0.536 214 Y N -0.447 119.970 120.300 0.195 0.000 2.524 214 Y HA 0.755 5.298 4.550 -0.011 0.000 0.347 214 Y C 0.071 175.996 175.900 0.043 0.000 1.005 214 Y CA -0.899 57.280 58.100 0.132 0.000 1.025 214 Y CB 2.311 40.819 38.460 0.080 0.000 1.275 214 Y HN 0.878 nan 8.280 nan 0.000 0.460 215 A N 0.684 123.582 122.820 0.130 0.000 2.587 215 A HA 0.846 5.157 4.320 -0.014 0.000 0.293 215 A C -1.391 176.243 177.584 0.084 0.000 1.087 215 A CA -0.866 51.131 52.037 -0.066 0.000 0.692 215 A CB 1.412 20.040 19.000 -0.620 0.000 1.291 215 A HN 0.528 nan 8.150 nan 0.000 0.407 216 S N 0.344 116.062 115.700 0.031 0.000 2.475 216 S HA 0.766 5.228 4.470 -0.014 0.000 0.298 216 S C -0.602 173.991 174.600 -0.011 0.000 1.119 216 S CA -0.387 57.877 58.200 0.107 0.000 1.085 216 S CB 0.684 63.947 63.200 0.106 0.000 1.028 216 S HN 0.533 nan 8.310 nan 0.000 0.489 217 L N 2.661 123.871 121.223 -0.021 0.000 2.350 217 L HA 0.614 4.946 4.340 -0.014 0.000 0.260 217 L C -0.623 176.237 176.870 -0.016 0.000 1.015 217 L CA -1.021 53.734 54.840 -0.142 0.000 0.821 217 L CB 1.822 43.606 42.059 -0.459 0.000 1.370 217 L HN 0.527 nan 8.230 nan 0.000 0.416 218 N N 0.665 119.332 118.700 -0.056 0.000 2.319 218 N HA 0.815 5.547 4.740 -0.014 0.000 0.305 218 N C -0.462 174.936 175.510 -0.188 0.000 1.103 218 N CA -0.390 52.642 53.050 -0.030 0.000 0.815 218 N CB 2.611 41.069 38.487 -0.048 0.000 1.288 218 N HN 0.815 nan 8.380 nan 0.000 0.493 219 G N -0.938 107.811 108.800 -0.084 0.000 2.350 219 G HA2 -0.027 3.924 3.960 -0.014 0.000 0.305 219 G HA3 -0.027 3.924 3.960 -0.014 0.000 0.305 219 G C 0.434 175.491 174.900 0.261 0.000 1.479 219 G CA -0.105 44.916 45.100 -0.132 0.000 0.949 219 G HN 0.438 nan 8.290 nan 0.000 0.651 220 T N -1.790 112.953 114.554 0.315 0.000 2.962 220 T HA -0.011 4.330 4.350 -0.014 0.000 0.270 220 T C 2.298 177.107 174.700 0.181 0.000 1.088 220 T CA 2.224 64.480 62.100 0.261 0.000 1.127 220 T CB -0.096 68.905 68.868 0.221 0.000 0.883 220 T HN 0.534 nan 8.240 nan 0.000 0.493 221 S N 1.073 116.868 115.700 0.159 0.000 2.442 221 S HA 0.056 4.517 4.470 -0.014 0.000 0.236 221 S C 1.704 176.362 174.600 0.097 0.000 1.007 221 S CA 1.079 59.365 58.200 0.144 0.000 0.965 221 S CB -0.371 62.958 63.200 0.215 0.000 0.773 221 S HN 0.376 nan 8.310 nan 0.000 0.504 222 M N 0.452 120.130 119.600 0.130 0.000 2.486 222 M HA 0.309 4.780 4.480 -0.014 0.000 0.264 222 M C 2.089 178.538 176.300 0.248 0.000 1.125 222 M CA 0.535 55.936 55.300 0.169 0.000 1.144 222 M CB -0.627 32.089 32.600 0.194 0.000 1.353 222 M HN 0.263 nan 8.290 nan 0.000 0.466 223 A N -0.539 122.416 122.820 0.224 0.000 1.872 223 A HA -0.115 4.197 4.320 -0.014 0.000 0.214 223 A C 2.237 179.957 177.584 0.228 0.000 1.187 223 A CA 2.150 54.317 52.037 0.218 0.000 0.614 223 A CB -1.238 17.847 19.000 0.143 0.000 0.826 223 A HN 0.412 nan 8.150 nan 0.000 0.442 224 T N 1.009 115.661 114.554 0.162 0.000 2.624 224 T HA -0.125 4.217 4.350 -0.014 0.000 0.268 224 T C -0.278 174.488 174.700 0.110 0.000 1.041 224 T CA 1.992 64.168 62.100 0.126 0.000 1.159 224 T CB -1.240 67.695 68.868 0.112 0.000 0.863 224 T HN 0.504 nan 8.240 nan 0.000 0.434 225 P HA -0.077 nan 4.420 nan 0.000 0.222 225 P C 0.777 178.057 177.300 -0.034 0.000 1.147 225 P CA 1.323 64.425 63.100 0.004 0.000 0.790 225 P CB -0.185 31.478 31.700 -0.062 0.000 0.780 226 H N -0.496 118.574 119.070 0.001 0.000 2.352 226 H HA -0.080 4.468 4.556 -0.014 0.000 0.299 226 H C 1.990 177.323 175.328 0.009 0.000 1.097 226 H CA 1.463 57.502 56.048 -0.015 0.000 1.311 226 H CB -0.883 28.853 29.762 -0.044 0.000 1.377 226 H HN -0.085 nan 8.280 nan 0.000 0.504 227 V N 0.308 120.311 119.914 0.148 0.000 2.379 227 V HA -0.177 3.935 4.120 -0.014 0.000 0.245 227 V C 2.541 178.689 176.094 0.089 0.000 1.044 227 V CA 1.388 63.751 62.300 0.105 0.000 1.036 227 V CB -0.899 30.982 31.823 0.097 0.000 0.664 227 V HN 0.564 nan 8.190 nan 0.000 0.453 228 A N 0.781 123.650 122.820 0.081 0.000 1.908 228 A HA -0.116 4.195 4.320 -0.014 0.000 0.218 228 A C 2.413 180.040 177.584 0.071 0.000 1.181 228 A CA 2.032 54.116 52.037 0.078 0.000 0.627 228 A CB -1.245 17.799 19.000 0.073 0.000 0.818 228 A HN 0.519 nan 8.150 nan 0.000 0.445 229 G N -0.494 108.336 108.800 0.049 0.000 2.446 229 G HA2 -0.028 3.923 3.960 -0.014 0.000 0.217 229 G HA3 -0.028 3.923 3.960 -0.014 0.000 0.217 229 G C 1.766 176.703 174.900 0.062 0.000 1.168 229 G CA 1.545 46.671 45.100 0.042 0.000 0.771 229 G HN 0.837 nan 8.290 nan 0.000 0.551 230 A N 1.102 123.963 122.820 0.068 0.000 1.933 230 A HA 0.283 4.594 4.320 -0.014 0.000 0.218 230 A C 2.802 180.435 177.584 0.081 0.000 1.175 230 A CA 2.171 54.250 52.037 0.070 0.000 0.628 230 A CB -0.733 18.308 19.000 0.069 0.000 0.814 230 A HN 0.827 nan 8.150 nan 0.000 0.444 231 A N -0.118 122.756 122.820 0.091 0.000 1.972 231 A HA 0.142 4.454 4.320 -0.014 0.000 0.219 231 A C 2.448 180.085 177.584 0.088 0.000 1.169 231 A CA 1.996 54.096 52.037 0.106 0.000 0.635 231 A CB -0.878 18.189 19.000 0.112 0.000 0.810 231 A HN 1.040 nan 8.150 nan 0.000 0.446 232 A N -0.225 122.641 122.820 0.078 0.000 1.930 232 A HA 0.004 4.315 4.320 -0.014 0.000 0.217 232 A C 2.127 179.733 177.584 0.037 0.000 1.175 232 A CA 1.408 53.483 52.037 0.064 0.000 0.627 232 A CB -0.521 18.522 19.000 0.072 0.000 0.815 232 A HN 0.485 nan 8.150 nan 0.000 0.443 233 L N -0.654 120.596 121.223 0.045 0.000 2.056 233 L HA -0.122 4.210 4.340 -0.014 0.000 0.207 233 L C 2.450 179.316 176.870 -0.006 0.000 1.078 233 L CA 0.877 55.735 54.840 0.030 0.000 0.749 233 L CB -0.633 41.457 42.059 0.051 0.000 0.901 233 L HN 0.219 nan 8.230 nan 0.000 0.433 234 V N 0.209 120.132 119.914 0.016 0.000 2.427 234 V HA -0.259 3.853 4.120 -0.014 0.000 0.248 234 V C 2.568 178.595 176.094 -0.111 0.000 1.051 234 V CA 1.845 64.131 62.300 -0.024 0.000 1.048 234 V CB -0.481 31.412 31.823 0.116 0.000 0.666 234 V HN 0.373 nan 8.190 nan 0.000 0.456 235 K N 0.492 120.864 120.400 -0.048 0.000 2.097 235 K HA -0.189 4.122 4.320 -0.014 0.000 0.205 235 K C 2.216 178.729 176.600 -0.145 0.000 1.050 235 K CA 1.587 57.816 56.287 -0.096 0.000 0.938 235 K CB -0.405 32.042 32.500 -0.088 0.000 0.718 235 K HN 0.494 nan 8.250 nan 0.000 0.442 236 Q N 0.357 120.094 119.800 -0.105 0.000 2.124 236 Q HA -0.207 4.125 4.340 -0.014 0.000 0.202 236 Q C 1.933 177.854 176.000 -0.132 0.000 0.977 236 Q CA 1.824 57.568 55.803 -0.098 0.000 0.850 236 Q CB -0.085 28.622 28.738 -0.053 0.000 0.901 236 Q HN 0.347 nan 8.270 nan 0.000 0.429 237 K N -0.232 120.068 120.400 -0.167 0.000 2.155 237 K HA -0.053 4.258 4.320 -0.014 0.000 0.203 237 K C -0.042 176.364 176.600 -0.324 0.000 1.052 237 K CA 0.990 57.148 56.287 -0.215 0.000 0.948 237 K CB 0.323 32.690 32.500 -0.222 0.000 0.728 237 K HN 0.135 nan 8.250 nan 0.000 0.448 238 N N 1.148 119.585 118.700 -0.437 0.000 2.844 238 N HA 0.141 4.872 4.740 -0.014 0.000 0.268 238 N C -2.498 172.809 175.510 -0.338 0.000 1.574 238 N CA -1.162 51.513 53.050 -0.625 0.000 0.838 238 N CB 1.742 39.293 38.487 -1.561 0.000 1.177 238 N HN 0.047 nan 8.380 nan 0.000 0.495 239 P HA -0.133 nan 4.420 nan 0.000 0.219 239 P C 1.437 178.715 177.300 -0.038 0.000 1.146 239 P CA 1.296 64.326 63.100 -0.116 0.000 0.808 239 P CB 0.284 31.930 31.700 -0.089 0.000 0.779 240 S N -4.048 111.661 115.700 0.016 0.000 2.558 240 S HA -0.016 4.446 4.470 -0.014 0.000 0.217 240 S C 0.441 175.186 174.600 0.241 0.000 0.975 240 S CA -0.458 57.807 58.200 0.109 0.000 0.912 240 S CB -0.839 62.428 63.200 0.113 0.000 0.776 240 S HN -0.019 nan 8.310 nan 0.000 0.526 241 W N 4.199 125.473 121.300 -0.044 0.000 2.181 241 W HA 0.478 5.129 4.660 -0.015 0.000 0.335 241 W C 1.051 177.558 176.519 -0.019 0.000 1.310 241 W CA -1.248 56.076 57.345 -0.035 0.000 1.226 241 W CB 0.363 29.795 29.460 -0.046 0.000 1.155 241 W HN 0.320 nan 8.180 nan 0.000 0.565 242 S N 2.077 117.846 115.700 0.116 0.000 2.645 242 S HA 0.087 4.548 4.470 -0.014 0.000 0.266 242 S C 1.230 175.879 174.600 0.082 0.000 1.258 242 S CA -0.132 58.111 58.200 0.071 0.000 0.990 242 S CB 0.807 64.012 63.200 0.009 0.000 0.967 242 S HN 0.520 nan 8.310 nan 0.000 0.556 243 N N 1.289 120.035 118.700 0.076 0.000 2.060 243 N HA -0.178 4.553 4.740 -0.014 0.000 0.195 243 N C 1.419 176.961 175.510 0.054 0.000 1.028 243 N CA 1.909 55.007 53.050 0.079 0.000 0.861 243 N CB -1.543 36.986 38.487 0.071 0.000 1.029 243 N HN 0.412 nan 8.380 nan 0.000 0.428 244 V N 0.854 120.777 119.914 0.015 0.000 2.343 244 V HA -0.224 3.887 4.120 -0.014 0.000 0.247 244 V C 2.606 178.668 176.094 -0.054 0.000 1.051 244 V CA 1.862 64.154 62.300 -0.012 0.000 1.036 244 V CB -0.857 30.948 31.823 -0.030 0.000 0.654 244 V HN 0.343 nan 8.190 nan 0.000 0.451 245 Q N -0.515 119.208 119.800 -0.128 0.000 2.084 245 Q HA -0.145 4.186 4.340 -0.014 0.000 0.202 245 Q C 2.269 178.187 176.000 -0.135 0.000 0.978 245 Q CA 1.744 57.355 55.803 -0.320 0.000 0.844 245 Q CB -0.230 28.064 28.738 -0.738 0.000 0.898 245 Q HN 0.596 nan 8.270 nan 0.000 0.426 246 I N 0.253 120.888 120.570 0.109 0.000 2.179 246 I HA -0.299 3.863 4.170 -0.014 0.000 0.242 246 I C 2.640 178.877 176.117 0.201 0.000 1.088 246 I CA 1.118 62.595 61.300 0.295 0.000 1.357 246 I CB -0.318 37.846 38.000 0.273 0.000 1.051 246 I HN 0.158 nan 8.210 nan 0.000 0.409 247 R N 1.204 121.774 120.500 0.117 0.000 2.094 247 R HA -0.224 4.107 4.340 -0.014 0.000 0.239 247 R C 2.127 178.473 176.300 0.077 0.000 1.137 247 R CA 2.207 58.360 56.100 0.089 0.000 0.943 247 R CB -0.208 30.128 30.300 0.060 0.000 0.850 247 R HN 0.354 nan 8.270 nan 0.000 0.433 248 N N -0.389 118.340 118.700 0.049 0.000 2.244 248 N HA -0.165 4.566 4.740 -0.014 0.000 0.183 248 N C 1.597 177.155 175.510 0.080 0.000 1.016 248 N CA 1.258 54.329 53.050 0.035 0.000 0.866 248 N CB -0.471 38.008 38.487 -0.015 0.000 0.980 248 N HN 0.405 nan 8.380 nan 0.000 0.430 249 H N 0.791 119.875 119.070 0.023 0.000 2.389 249 H HA 0.148 4.695 4.556 -0.015 0.000 0.299 249 H C 2.007 177.401 175.328 0.110 0.000 1.081 249 H CA 1.042 57.152 56.048 0.103 0.000 1.345 249 H CB -0.197 29.739 29.762 0.290 0.000 1.393 249 H HN 0.072 nan 8.280 nan 0.000 0.520 250 L N 0.046 121.329 121.223 0.099 0.000 2.046 250 L HA -0.184 4.147 4.340 -0.014 0.000 0.208 250 L C 2.394 179.253 176.870 -0.018 0.000 1.077 250 L CA 1.616 56.468 54.840 0.021 0.000 0.747 250 L CB -0.292 41.811 42.059 0.073 0.000 0.896 250 L HN 0.261 nan 8.230 nan 0.000 0.432 251 K N -0.323 120.081 120.400 0.007 0.000 2.097 251 K HA -0.114 4.197 4.320 -0.014 0.000 0.205 251 K C 1.872 178.457 176.600 -0.025 0.000 1.050 251 K CA 1.165 57.453 56.287 0.001 0.000 0.938 251 K CB -0.196 32.315 32.500 0.018 0.000 0.718 251 K HN 0.246 nan 8.250 nan 0.000 0.442 252 N N 0.417 119.091 118.700 -0.042 0.000 2.309 252 N HA -0.095 4.636 4.740 -0.014 0.000 0.182 252 N C 1.554 177.010 175.510 -0.090 0.000 1.018 252 N CA 1.631 54.652 53.050 -0.048 0.000 0.876 252 N CB -0.105 38.372 38.487 -0.018 0.000 0.972 252 N HN 0.350 nan 8.380 nan 0.000 0.434 253 T N -2.852 111.604 114.554 -0.164 0.000 3.069 253 T HA 0.509 4.850 4.350 -0.014 0.000 0.252 253 T C 0.658 175.305 174.700 -0.089 0.000 1.053 253 T CA -0.441 61.565 62.100 -0.157 0.000 0.964 253 T CB 0.160 68.862 68.868 -0.277 0.000 1.005 253 T HN 0.125 nan 8.240 nan 0.000 0.532 254 A N 1.629 124.411 122.820 -0.063 0.000 2.406 254 A HA 0.503 4.814 4.320 -0.014 0.000 0.243 254 A C 0.563 178.124 177.584 -0.038 0.000 1.082 254 A CA -0.282 51.732 52.037 -0.039 0.000 0.786 254 A CB -0.120 18.868 19.000 -0.019 0.000 1.029 254 A HN 0.364 nan 8.150 nan 0.000 0.495 255 T N 2.117 116.647 114.554 -0.040 0.000 2.737 255 T HA 0.270 4.611 4.350 -0.014 0.000 0.296 255 T C 0.617 175.279 174.700 -0.064 0.000 0.922 255 T CA 0.328 62.398 62.100 -0.049 0.000 1.079 255 T CB 0.271 69.108 68.868 -0.052 0.000 0.892 255 T HN 0.739 nan 8.240 nan 0.000 0.514 256 S N 3.087 118.752 115.700 -0.059 0.000 2.537 256 S HA 0.177 4.638 4.470 -0.014 0.000 0.286 256 S C 0.958 175.477 174.600 -0.134 0.000 1.299 256 S CA -0.495 57.663 58.200 -0.070 0.000 1.067 256 S CB -0.004 63.170 63.200 -0.043 0.000 0.864 256 S HN 0.646 nan 8.310 nan 0.000 0.494 257 L N 4.597 125.687 121.223 -0.222 0.000 2.858 257 L HA 0.417 4.748 4.340 -0.014 0.000 0.251 257 L C 1.165 177.788 176.870 -0.412 0.000 1.149 257 L CA 0.181 54.747 54.840 -0.457 0.000 0.955 257 L CB -0.302 41.196 42.059 -0.935 0.000 1.289 257 L HN 0.968 nan 8.230 nan 0.000 0.542 258 G N 0.083 108.814 108.800 -0.116 0.000 2.255 258 G HA2 -0.189 3.762 3.960 -0.014 0.000 0.216 258 G HA3 -0.189 3.762 3.960 -0.014 0.000 0.216 258 G C -0.497 174.504 174.900 0.168 0.000 1.307 258 G CA -0.146 44.986 45.100 0.053 0.000 1.162 258 G HN 0.036 nan 8.290 nan 0.000 0.494 259 S N 0.345 116.163 115.700 0.197 0.000 2.593 259 S HA 0.320 4.781 4.470 -0.014 0.000 0.300 259 S C 2.018 176.696 174.600 0.130 0.000 1.267 259 S CA 1.577 59.847 58.200 0.118 0.000 1.065 259 S CB 0.541 63.770 63.200 0.048 0.000 0.807 259 S HN 2.098 nan 8.310 nan 0.000 0.499 260 T N 2.127 116.730 114.554 0.081 0.000 2.962 260 T HA -0.115 4.226 4.350 -0.014 0.000 0.270 260 T C 1.668 176.394 174.700 0.044 0.000 1.088 260 T CA 1.303 63.447 62.100 0.073 0.000 1.127 260 T CB -0.567 68.332 68.868 0.051 0.000 0.883 260 T HN 0.775 nan 8.240 nan 0.000 0.493 261 N N 0.956 119.670 118.700 0.023 0.000 2.188 261 N HA -0.019 4.713 4.740 -0.014 0.000 0.184 261 N C 1.736 177.254 175.510 0.012 0.000 1.018 261 N CA 1.053 54.124 53.050 0.035 0.000 0.858 261 N CB -0.103 38.411 38.487 0.046 0.000 0.989 261 N HN 0.451 nan 8.380 nan 0.000 0.426 262 L N -1.068 120.039 121.223 -0.194 0.000 2.298 262 L HA 0.025 4.356 4.340 -0.014 0.000 0.209 262 L C 0.857 177.375 176.870 -0.587 0.000 1.084 262 L CA 0.480 54.988 54.840 -0.554 0.000 0.816 262 L CB 0.042 41.484 42.059 -1.029 0.000 0.967 262 L HN 0.136 nan 8.230 nan 0.000 0.460 263 Y N -0.823 119.465 120.300 -0.020 0.000 2.527 263 Y HA 0.433 4.974 4.550 -0.015 0.000 0.247 263 Y C 1.545 177.447 175.900 0.003 0.000 1.138 263 Y CA -0.074 58.018 58.100 -0.015 0.000 1.228 263 Y CB 0.011 38.454 38.460 -0.029 0.000 1.252 263 Y HN 0.119 nan 8.280 nan 0.000 0.531 264 G N 0.703 109.575 108.800 0.121 0.000 2.582 264 G HA2 -0.366 3.585 3.960 -0.014 0.000 0.288 264 G HA3 -0.366 3.585 3.960 -0.014 0.000 0.288 264 G C 1.305 176.261 174.900 0.093 0.000 1.247 264 G CA 0.577 45.729 45.100 0.087 0.000 0.972 264 G HN 0.228 nan 8.290 nan 0.000 0.557 265 S N 1.323 117.061 115.700 0.063 0.000 2.474 265 S HA 0.369 4.830 4.470 -0.014 0.000 0.235 265 S C 1.414 176.035 174.600 0.035 0.000 0.997 265 S CA 1.771 59.996 58.200 0.042 0.000 0.949 265 S CB -0.597 62.617 63.200 0.024 0.000 0.766 265 S HN 2.376 nan 8.310 nan 0.000 0.517 266 G N 0.580 109.413 108.800 0.055 0.000 2.297 266 G HA2 -0.023 3.929 3.960 -0.014 0.000 0.209 266 G HA3 -0.023 3.929 3.960 -0.014 0.000 0.209 266 G C -1.368 173.536 174.900 0.006 0.000 1.267 266 G CA -0.662 44.444 45.100 0.010 0.000 1.127 266 G HN 0.293 nan 8.290 nan 0.000 0.498 267 L N 0.980 122.183 121.223 -0.033 0.000 2.281 267 L HA 0.698 5.029 4.340 -0.014 0.000 0.285 267 L C 1.054 177.913 176.870 -0.018 0.000 1.074 267 L CA -0.362 54.464 54.840 -0.024 0.000 0.817 267 L CB 1.228 43.261 42.059 -0.043 0.000 1.168 267 L HN 1.163 nan 8.230 nan 0.000 0.434 268 V N 6.355 126.265 119.914 -0.007 0.000 2.694 268 V HA 0.078 4.190 4.120 -0.014 0.000 0.306 268 V C -0.090 175.997 176.094 -0.011 0.000 1.054 268 V CA 0.255 62.555 62.300 0.000 0.000 1.161 268 V CB 0.429 32.266 31.823 0.023 0.000 0.916 268 V HN 0.989 nan 8.190 nan 0.000 0.490 269 N N 5.025 123.716 118.700 -0.014 0.000 2.576 269 N HA 0.465 5.196 4.740 -0.014 0.000 0.269 269 N C 0.358 175.860 175.510 -0.014 0.000 1.058 269 N CA 0.127 53.165 53.050 -0.019 0.000 0.860 269 N CB 1.771 40.241 38.487 -0.028 0.000 1.249 269 N HN 0.692 nan 8.380 nan 0.000 0.525 270 A N 2.661 125.474 122.820 -0.011 0.000 1.969 270 A HA -0.090 4.222 4.320 -0.014 0.000 0.218 270 A C 1.774 179.351 177.584 -0.013 0.000 1.169 270 A CA 0.969 53.002 52.037 -0.006 0.000 0.635 270 A CB -0.236 18.752 19.000 -0.021 0.000 0.810 270 A HN 0.720 nan 8.150 nan 0.000 0.445 271 E N 0.521 120.706 120.200 -0.024 0.000 2.015 271 E HA -0.144 4.198 4.350 -0.014 0.000 0.191 271 E C 2.246 178.845 176.600 -0.002 0.000 0.991 271 E CA 1.337 57.725 56.400 -0.019 0.000 0.802 271 E CB -0.358 29.328 29.700 -0.023 0.000 0.759 271 E HN 0.433 nan 8.360 nan 0.000 0.447 272 A N 1.110 123.924 122.820 -0.009 0.000 1.972 272 A HA -0.059 4.253 4.320 -0.014 0.000 0.219 272 A C 2.306 179.893 177.584 0.005 0.000 1.169 272 A CA 1.966 53.998 52.037 -0.007 0.000 0.635 272 A CB -0.537 18.447 19.000 -0.028 0.000 0.810 272 A HN 0.349 nan 8.150 nan 0.000 0.446 273 A N -0.644 122.176 122.820 0.000 0.000 2.119 273 A HA 0.094 4.405 4.320 -0.014 0.000 0.216 273 A C 1.916 179.622 177.584 0.204 0.000 1.152 273 A CA 1.839 53.907 52.037 0.052 0.000 0.708 273 A CB -0.655 18.377 19.000 0.053 0.000 0.805 273 A HN 0.745 nan 8.150 nan 0.000 0.460 274 T N -3.710 110.901 114.554 0.095 0.000 3.132 274 T HA 0.325 4.666 4.350 -0.014 0.000 0.274 274 T C 0.683 175.400 174.700 0.030 0.000 1.011 274 T CA -0.476 61.650 62.100 0.044 0.000 0.899 274 T CB -0.055 68.818 68.868 0.009 0.000 1.089 274 T HN 0.359 nan 8.240 nan 0.000 0.543 275 R N 0.000 120.536 120.500 0.060 0.000 2.786 275 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 275 R CA 0.000 56.127 56.100 0.045 0.000 0.921 275 R CB 0.000 30.333 30.300 0.056 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535