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 1tk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGIXSTHP DLNIRGGASF DATA SEQUENCE VPGEPSTXQD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGXXA GSXXISYPAR 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 Q N 0.922 120.703 119.800 -0.032 0.000 2.256 2 Q HA 0.645 4.953 4.340 -0.053 0.000 0.254 2 Q C -0.624 175.349 176.000 -0.045 0.000 0.916 2 Q CA -0.241 55.534 55.803 -0.047 0.000 0.932 2 Q CB 0.899 29.622 28.738 -0.026 0.000 1.207 2 Q HN 0.743 nan 8.270 nan 0.000 0.426 3 S N 2.084 117.741 115.700 -0.071 0.000 2.565 3 S HA 0.463 4.901 4.470 -0.053 0.000 0.290 3 S C -0.790 173.793 174.600 -0.028 0.000 1.150 3 S CA -0.796 57.377 58.200 -0.046 0.000 1.058 3 S CB 1.716 64.880 63.200 -0.061 0.000 1.032 3 S HN 0.515 nan 8.310 nan 0.000 0.510 4 V N 3.982 123.897 119.914 0.002 0.000 2.333 4 V HA 0.302 4.390 4.120 -0.053 0.000 0.274 4 V C -2.223 173.889 176.094 0.031 0.000 1.028 4 V CA -1.845 60.464 62.300 0.016 0.000 0.851 4 V CB 0.442 32.283 31.823 0.030 0.000 1.000 4 V HN 0.676 nan 8.190 nan 0.000 0.456 5 P HA -0.023 nan 4.420 nan 0.000 0.267 5 P C 1.025 178.344 177.300 0.032 0.000 1.200 5 P CA -0.220 62.897 63.100 0.028 0.000 0.772 5 P CB 0.433 32.112 31.700 -0.035 0.000 0.855 6 W N 2.465 123.792 121.300 0.045 0.000 2.325 6 W HA -0.147 4.485 4.660 -0.046 0.000 0.299 6 W C 1.245 177.790 176.519 0.043 0.000 1.215 6 W CA 1.574 58.939 57.345 0.034 0.000 1.244 6 W CB -2.002 27.472 29.460 0.024 0.000 1.140 6 W HN 0.413 nan 8.180 nan 0.000 0.523 7 G N 1.916 110.101 108.800 -1.026 0.000 2.422 7 G HA2 -0.189 3.739 3.960 -0.053 0.000 0.218 7 G HA3 -0.189 3.739 3.960 -0.053 0.000 0.218 7 G C 1.516 176.245 174.900 -0.285 0.000 1.140 7 G CA 1.318 45.837 45.100 -0.969 0.000 0.775 7 G HN 0.156 nan 8.290 nan 0.000 0.545 8 I N 1.463 121.971 120.570 -0.102 0.000 2.252 8 I HA -0.081 4.057 4.170 -0.053 0.000 0.245 8 I C 2.835 178.931 176.117 -0.034 0.000 1.102 8 I CA 1.064 62.357 61.300 -0.011 0.000 1.385 8 I CB -1.171 36.823 38.000 -0.010 0.000 1.064 8 I HN 0.092 nan 8.210 nan 0.000 0.414 9 S N 0.543 116.230 115.700 -0.022 0.000 2.382 9 S HA -0.191 4.247 4.470 -0.053 0.000 0.228 9 S C 2.092 176.693 174.600 0.001 0.000 1.027 9 S CA 1.220 59.422 58.200 0.003 0.000 0.991 9 S CB -0.208 63.023 63.200 0.053 0.000 0.823 9 S HN 0.273 nan 8.310 nan 0.000 0.469 10 R N 1.782 122.280 120.500 -0.003 0.000 2.096 10 R HA -0.045 4.263 4.340 -0.053 0.000 0.235 10 R C 1.937 178.215 176.300 -0.036 0.000 1.127 10 R CA 1.533 57.641 56.100 0.014 0.000 0.968 10 R CB -0.764 29.559 30.300 0.039 0.000 0.861 10 R HN 0.421 nan 8.270 nan 0.000 0.440 11 V N -1.344 118.527 119.914 -0.071 0.000 3.573 11 V HA 0.120 4.208 4.120 -0.053 0.000 0.270 11 V C 0.157 176.224 176.094 -0.046 0.000 1.221 11 V CA 0.659 62.927 62.300 -0.054 0.000 1.163 11 V CB -0.709 31.095 31.823 -0.032 0.000 0.847 11 V HN 0.490 nan 8.190 nan 0.000 0.468 12 Q N -0.915 118.853 119.800 -0.053 0.000 2.502 12 Q HA -0.296 4.012 4.340 -0.053 0.000 0.273 12 Q C 1.417 177.341 176.000 -0.127 0.000 1.127 12 Q CA 0.636 56.397 55.803 -0.069 0.000 0.952 12 Q CB -2.020 26.689 28.738 -0.048 0.000 1.333 12 Q HN 0.928 nan 8.270 nan 0.000 0.494 13 A N 0.228 122.948 122.820 -0.167 0.000 1.908 13 A HA -0.101 4.187 4.320 -0.053 0.000 0.218 13 A C -0.544 176.622 177.584 -0.696 0.000 1.181 13 A CA 1.760 53.584 52.037 -0.355 0.000 0.627 13 A CB -0.872 17.973 19.000 -0.258 0.000 0.818 13 A HN 0.369 nan 8.150 nan 0.000 0.445 14 P HA -0.164 nan 4.420 nan 0.000 0.216 14 P C 1.701 178.890 177.300 -0.185 0.000 1.150 14 P CA 1.918 64.839 63.100 -0.299 0.000 0.843 14 P CB -0.100 31.548 31.700 -0.086 0.000 0.787 15 A N 0.011 122.743 122.820 -0.145 0.000 1.902 15 A HA -0.129 4.159 4.320 -0.053 0.000 0.217 15 A C 2.335 179.878 177.584 -0.069 0.000 1.181 15 A CA 2.131 54.122 52.037 -0.077 0.000 0.623 15 A CB -1.608 17.358 19.000 -0.057 0.000 0.818 15 A HN 0.198 nan 8.150 nan 0.000 0.443 16 A N -0.496 122.255 122.820 -0.115 0.000 1.902 16 A HA -0.209 4.079 4.320 -0.053 0.000 0.217 16 A C 1.888 179.496 177.584 0.041 0.000 1.181 16 A CA 1.731 53.738 52.037 -0.051 0.000 0.623 16 A CB -1.105 17.862 19.000 -0.055 0.000 0.818 16 A HN 0.781 nan 8.150 nan 0.000 0.443 17 H N -0.936 118.130 119.070 -0.007 0.000 2.387 17 H HA -0.100 4.454 4.556 -0.004 0.000 0.299 17 H C 2.122 177.445 175.328 -0.008 0.000 1.090 17 H CA 0.839 56.882 56.048 -0.008 0.000 1.332 17 H CB -0.031 29.726 29.762 -0.008 0.000 1.386 17 H HN 0.542 nan 8.280 nan 0.000 0.516 18 N N 1.278 120.039 118.700 0.102 0.000 2.381 18 N HA -0.122 4.586 4.740 -0.053 0.000 0.182 18 N C 1.247 176.778 175.510 0.034 0.000 1.025 18 N CA 0.526 53.608 53.050 0.053 0.000 0.888 18 N CB 0.138 38.640 38.487 0.026 0.000 0.965 18 N HN 0.412 nan 8.380 nan 0.000 0.438 19 R N -0.670 119.849 120.500 0.032 0.000 2.310 19 R HA 0.097 4.405 4.340 -0.053 0.000 0.202 19 R C 1.020 177.330 176.300 0.016 0.000 0.933 19 R CA 0.554 56.663 56.100 0.016 0.000 1.054 19 R CB 0.298 30.601 30.300 0.006 0.000 0.985 19 R HN 0.229 nan 8.270 nan 0.000 0.489 20 G N 1.017 109.835 108.800 0.031 0.000 2.141 20 G HA2 -0.244 3.684 3.960 -0.053 0.000 0.231 20 G HA3 -0.244 3.684 3.960 -0.053 0.000 0.231 20 G C -0.077 174.834 174.900 0.019 0.000 0.984 20 G CA -0.439 44.672 45.100 0.018 0.000 0.660 20 G HN 0.160 nan 8.290 nan 0.000 0.525 21 L N 1.736 122.986 121.223 0.046 0.000 2.259 21 L HA 0.567 4.875 4.340 -0.053 0.000 0.288 21 L C 1.386 178.320 176.870 0.107 0.000 1.051 21 L CA 0.277 55.145 54.840 0.047 0.000 0.824 21 L CB 1.427 43.504 42.059 0.031 0.000 1.206 21 L HN 0.331 nan 8.230 nan 0.000 0.429 22 T N -2.824 111.752 114.554 0.037 0.000 3.058 22 T HA 0.258 4.576 4.350 -0.053 0.000 0.278 22 T C 1.084 175.779 174.700 -0.009 0.000 0.974 22 T CA 0.322 62.412 62.100 -0.017 0.000 0.893 22 T CB 0.872 69.674 68.868 -0.110 0.000 1.138 22 T HN 0.742 nan 8.240 nan 0.000 0.529 23 G N 1.439 110.244 108.800 0.008 0.000 2.141 23 G HA2 -0.240 3.688 3.960 -0.053 0.000 0.231 23 G HA3 -0.240 3.688 3.960 -0.053 0.000 0.231 23 G C 0.128 175.030 174.900 0.004 0.000 0.984 23 G CA 0.095 45.201 45.100 0.010 0.000 0.660 23 G HN 0.895 nan 8.290 nan 0.000 0.525 24 S N -0.074 115.621 115.700 -0.008 0.000 2.546 24 S HA 0.453 4.891 4.470 -0.053 0.000 0.290 24 S C 1.874 176.475 174.600 0.002 0.000 1.290 24 S CA 1.924 60.121 58.200 -0.005 0.000 1.069 24 S CB 0.289 63.481 63.200 -0.014 0.000 0.846 24 S HN 2.225 nan 8.310 nan 0.000 0.495 25 G N 2.835 111.649 108.800 0.024 0.000 2.179 25 G HA2 -0.226 3.702 3.960 -0.053 0.000 0.260 25 G HA3 -0.226 3.702 3.960 -0.053 0.000 0.260 25 G C 0.052 174.988 174.900 0.059 0.000 0.977 25 G CA 0.186 45.308 45.100 0.038 0.000 0.641 25 G HN 1.047 nan 8.290 nan 0.000 0.533 26 V N 1.264 121.214 119.914 0.061 0.000 2.407 26 V HA 0.428 4.516 4.120 -0.053 0.000 0.278 26 V C 0.537 176.764 176.094 0.222 0.000 1.037 26 V CA -0.568 61.787 62.300 0.093 0.000 0.900 26 V CB 1.567 33.409 31.823 0.032 0.000 0.983 26 V HN 0.281 nan 8.190 nan 0.000 0.459 27 K N 3.824 124.456 120.400 0.387 0.000 2.248 27 K HA 0.613 4.901 4.320 -0.053 0.000 0.281 27 K C -1.045 175.706 176.600 0.253 0.000 1.054 27 K CA -0.390 56.085 56.287 0.313 0.000 0.903 27 K CB 1.691 34.272 32.500 0.136 0.000 1.077 27 K HN 0.469 nan 8.250 nan 0.000 0.474 28 V N 2.454 122.531 119.914 0.271 0.000 2.444 28 V HA 0.417 4.505 4.120 -0.053 0.000 0.294 28 V C -0.371 175.873 176.094 0.251 0.000 1.022 28 V CA -1.018 61.408 62.300 0.210 0.000 0.850 28 V CB 1.558 33.477 31.823 0.160 0.000 0.992 28 V HN 0.867 nan 8.190 nan 0.000 0.426 29 A N 4.670 127.614 122.820 0.207 0.000 2.290 29 A HA 0.773 5.061 4.320 -0.053 0.000 0.310 29 A C -0.491 177.189 177.584 0.161 0.000 1.202 29 A CA -0.449 51.726 52.037 0.229 0.000 0.837 29 A CB 1.078 20.222 19.000 0.239 0.000 1.139 29 A HN 0.708 nan 8.150 nan 0.000 0.509 30 V N 4.283 124.279 119.914 0.136 0.000 2.311 30 V HA 0.209 4.296 4.120 -0.053 0.000 0.275 30 V C -0.608 175.537 176.094 0.085 0.000 1.022 30 V CA -0.222 62.134 62.300 0.095 0.000 0.830 30 V CB 0.688 32.550 31.823 0.065 0.000 1.012 30 V HN 0.701 nan 8.190 nan 0.000 0.452 31 L N 5.786 127.067 121.223 0.095 0.000 2.282 31 L HA 0.557 4.865 4.340 -0.053 0.000 0.287 31 L C 0.254 177.180 176.870 0.094 0.000 1.075 31 L CA 0.970 55.864 54.840 0.091 0.000 0.839 31 L CB 0.079 42.197 42.059 0.099 0.000 1.219 31 L HN 0.703 nan 8.230 nan 0.000 0.434 32 D N -0.295 120.155 120.400 0.083 0.000 3.650 32 D HA 0.118 4.726 4.640 -0.053 0.000 0.341 32 D C 0.493 176.836 176.300 0.073 0.000 1.479 32 D CA 0.372 54.437 54.000 0.109 0.000 0.963 32 D CB 1.408 42.297 40.800 0.149 0.000 1.449 32 D HN 0.281 nan 8.370 nan 0.000 0.601 33 T N -0.863 113.743 114.554 0.086 0.000 3.169 33 T HA 0.513 4.831 4.350 -0.053 0.000 0.250 33 T C 0.938 175.643 174.700 0.008 0.000 1.111 33 T CA 0.883 63.007 62.100 0.039 0.000 1.010 33 T CB -0.095 68.800 68.868 0.046 0.000 0.984 33 T HN 0.828 nan 8.240 nan 0.000 0.537 34 G N 0.482 109.284 108.800 0.003 0.000 2.525 34 G HA2 0.154 4.082 3.960 -0.053 0.000 0.685 34 G HA3 0.154 4.082 3.960 -0.053 0.000 0.685 34 G C -1.095 173.790 174.900 -0.025 0.000 1.290 34 G CA -0.615 44.468 45.100 -0.027 0.000 0.915 34 G HN 0.479 nan 8.290 nan 0.000 0.548 38 T N 1.248 115.792 114.554 -0.017 0.000 2.934 38 T HA 0.366 4.684 4.350 -0.053 0.000 0.306 38 T C -0.385 174.336 174.700 0.035 0.000 1.042 38 T CA 0.195 62.294 62.100 -0.002 0.000 1.145 38 T CB 0.208 69.061 68.868 -0.025 0.000 0.982 38 T HN 0.681 nan 8.240 nan 0.000 0.544 39 H N 3.143 122.175 119.070 -0.063 0.000 3.085 39 H HA 0.265 4.790 4.556 -0.052 0.000 0.356 39 H C -2.355 172.947 175.328 -0.042 0.000 1.178 39 H CA -1.779 54.228 56.048 -0.069 0.000 1.214 39 H CB 2.587 32.294 29.762 -0.090 0.000 1.881 39 H HN 0.409 nan 8.280 nan 0.000 0.538 40 P HA -0.083 nan 4.420 nan 0.000 0.221 40 P C 0.561 177.965 177.300 0.173 0.000 1.145 40 P CA 1.033 64.146 63.100 0.021 0.000 0.795 40 P CB 0.524 32.192 31.700 -0.054 0.000 0.775 41 D N -0.879 119.780 120.400 0.432 0.000 2.388 41 D HA 0.232 4.840 4.640 -0.053 0.000 0.221 41 D C 0.125 176.488 176.300 0.105 0.000 1.133 41 D CA 0.039 54.192 54.000 0.255 0.000 0.831 41 D CB -0.138 40.846 40.800 0.307 0.000 0.962 41 D HN 0.126 nan 8.370 nan 0.000 0.502 42 L N 0.092 121.375 121.223 0.101 0.000 2.388 42 L HA 0.454 4.762 4.340 -0.053 0.000 0.264 42 L C -0.501 176.374 176.870 0.007 0.000 0.998 42 L CA -1.124 53.724 54.840 0.013 0.000 0.817 42 L CB 2.092 44.139 42.059 -0.020 0.000 1.338 42 L HN -0.278 nan 8.230 nan 0.000 0.414 43 N N 2.208 120.895 118.700 -0.022 0.000 2.442 43 N HA 0.523 5.231 4.740 -0.053 0.000 0.274 43 N C -1.368 174.101 175.510 -0.069 0.000 1.002 43 N CA -0.287 52.740 53.050 -0.038 0.000 0.910 43 N CB 1.026 39.491 38.487 -0.037 0.000 1.244 43 N HN 0.441 nan 8.380 nan 0.000 0.492 44 I N 3.338 123.859 120.570 -0.082 0.000 2.321 44 I HA 0.336 4.474 4.170 -0.053 0.000 0.291 44 I C 1.585 177.588 176.117 -0.190 0.000 0.998 44 I CA -0.582 60.641 61.300 -0.128 0.000 1.227 44 I CB 1.532 39.474 38.000 -0.096 0.000 1.368 44 I HN 0.414 nan 8.210 nan 0.000 0.466 45 R N 3.831 124.120 120.500 -0.352 0.000 2.246 45 R HA 0.277 4.585 4.340 -0.053 0.000 0.199 45 R C 0.719 176.743 176.300 -0.461 0.000 0.984 45 R CA 0.269 56.098 56.100 -0.452 0.000 1.015 45 R CB 0.484 30.366 30.300 -0.698 0.000 0.930 45 R HN 0.965 nan 8.270 nan 0.000 0.475 46 G N -1.507 107.040 108.800 -0.421 0.000 2.367 46 G HA2 0.359 4.287 3.960 -0.053 0.000 0.272 46 G HA3 0.359 4.287 3.960 -0.053 0.000 0.272 46 G C -0.834 174.101 174.900 0.058 0.000 1.271 46 G CA -0.381 44.672 45.100 -0.079 0.000 0.893 46 G HN 0.388 nan 8.290 nan 0.000 0.485 47 G N -1.837 107.081 108.800 0.197 0.000 2.340 47 G HA2 0.693 4.621 3.960 -0.053 0.000 0.282 47 G HA3 0.693 4.621 3.960 -0.053 0.000 0.282 47 G C -0.655 174.041 174.900 -0.340 0.000 1.312 47 G CA 1.131 46.166 45.100 -0.108 0.000 0.942 47 G HN 2.610 nan 8.290 nan 0.000 0.495 48 A N -1.348 121.095 122.820 -0.629 0.000 2.612 48 A HA 0.983 5.271 4.320 -0.053 0.000 0.293 48 A C -0.470 176.708 177.584 -0.678 0.000 1.075 48 A CA 0.594 52.212 52.037 -0.698 0.000 0.680 48 A CB 1.354 19.703 19.000 -1.085 0.000 1.279 48 A HN 2.241 nan 8.150 nan 0.000 0.411 49 S N -0.431 114.864 115.700 -0.675 0.000 2.500 49 S HA 0.746 5.184 4.470 -0.053 0.000 0.301 49 S C -1.100 173.076 174.600 -0.707 0.000 1.092 49 S CA -0.362 57.528 58.200 -0.517 0.000 1.030 49 S CB 0.383 63.422 63.200 -0.269 0.000 1.031 49 S HN 0.679 nan 8.310 nan 0.000 0.483 50 F N 2.999 122.894 119.950 -0.091 0.000 2.698 50 F HA 0.370 4.865 4.527 -0.054 0.000 0.304 50 F C 0.019 175.798 175.800 -0.035 0.000 1.108 50 F CA -0.323 57.645 58.000 -0.053 0.000 1.263 50 F CB 0.871 39.845 39.000 -0.043 0.000 1.013 50 F HN 0.284 nan 8.300 nan 0.000 0.532 51 V N 2.789 122.733 119.914 0.049 0.000 2.364 51 V HA 0.309 4.397 4.120 -0.053 0.000 0.272 51 V C -2.078 174.023 176.094 0.011 0.000 1.036 51 V CA -2.106 60.215 62.300 0.035 0.000 0.880 51 V CB 0.941 32.770 31.823 0.009 0.000 0.991 51 V HN -0.070 nan 8.190 nan 0.000 0.460 52 P HA 0.235 nan 4.420 nan 0.000 0.264 52 P C 1.008 178.307 177.300 -0.002 0.000 1.193 52 P CA 1.179 64.286 63.100 0.011 0.000 0.763 52 P CB 0.664 32.374 31.700 0.017 0.000 0.810 53 G N 2.330 111.124 108.800 -0.009 0.000 2.195 53 G HA2 -0.236 3.692 3.960 -0.053 0.000 0.246 53 G HA3 -0.236 3.692 3.960 -0.053 0.000 0.246 53 G C -0.018 174.870 174.900 -0.021 0.000 0.984 53 G CA -0.274 44.818 45.100 -0.013 0.000 0.633 53 G HN 0.589 nan 8.290 nan 0.000 0.525 54 E N 0.497 120.680 120.200 -0.028 0.000 2.873 54 E HA 0.292 4.610 4.350 -0.053 0.000 0.232 54 E C -2.003 174.561 176.600 -0.059 0.000 1.123 54 E CA -1.705 54.672 56.400 -0.039 0.000 0.809 54 E CB 1.858 31.537 29.700 -0.036 0.000 1.366 54 E HN 0.188 nan 8.360 nan 0.000 0.400 55 P HA -0.116 nan 4.420 nan 0.000 0.225 55 P C 0.583 177.826 177.300 -0.094 0.000 1.156 55 P CA 0.710 63.764 63.100 -0.078 0.000 0.787 55 P CB 0.260 31.926 31.700 -0.057 0.000 0.802 56 S N -0.901 114.751 115.700 -0.079 0.000 2.672 56 S HA 0.464 4.902 4.470 -0.053 0.000 0.276 56 S C 0.458 175.000 174.600 -0.097 0.000 1.207 56 S CA -0.346 57.805 58.200 -0.082 0.000 1.002 56 S CB 0.549 63.712 63.200 -0.062 0.000 0.998 56 S HN 0.146 nan 8.310 nan 0.000 0.542 60 D N -0.071 120.291 120.400 -0.063 0.000 2.373 60 D HA 0.455 5.063 4.640 -0.053 0.000 0.227 60 D C 0.729 176.984 176.300 -0.075 0.000 1.091 60 D CA -0.002 53.959 54.000 -0.065 0.000 0.840 60 D CB 1.077 41.830 40.800 -0.077 0.000 1.060 60 D HN 0.668 nan 8.370 nan 0.000 0.502 61 G N 3.532 112.298 108.800 -0.055 0.000 2.985 61 G HA2 -0.150 3.778 3.960 -0.053 0.000 0.209 61 G HA3 -0.150 3.778 3.960 -0.053 0.000 0.209 61 G C 1.086 175.959 174.900 -0.046 0.000 1.165 61 G CA -0.168 44.902 45.100 -0.050 0.000 0.776 61 G HN 0.504 nan 8.290 nan 0.000 0.541 62 N N -0.061 118.610 118.700 -0.047 0.000 2.591 62 N HA 0.140 4.848 4.740 -0.053 0.000 0.200 62 N C 1.745 177.226 175.510 -0.049 0.000 1.040 62 N CA 1.594 54.633 53.050 -0.019 0.000 0.911 62 N CB 0.566 39.061 38.487 0.013 0.000 1.259 62 N HN 0.291 nan 8.380 nan 0.000 0.438 63 G N 0.292 109.018 108.800 -0.122 0.000 2.352 63 G HA2 -0.230 3.698 3.960 -0.053 0.000 0.204 63 G HA3 -0.230 3.698 3.960 -0.053 0.000 0.204 63 G C 0.922 175.820 174.900 -0.003 0.000 1.004 63 G CA 0.436 45.332 45.100 -0.340 0.000 0.648 63 G HN 0.536 nan 8.290 nan 0.000 0.491 64 H N 1.327 120.409 119.070 0.019 0.000 2.319 64 H HA -0.082 4.443 4.556 -0.051 0.000 0.299 64 H C 2.736 178.107 175.328 0.072 0.000 1.092 64 H CA 2.710 58.798 56.048 0.068 0.000 1.302 64 H CB -0.530 29.253 29.762 0.035 0.000 1.373 64 H HN 0.435 nan 8.280 nan 0.000 0.497 65 G N -0.642 108.234 108.800 0.125 0.000 2.422 65 G HA2 -0.234 3.694 3.960 -0.053 0.000 0.218 65 G HA3 -0.234 3.694 3.960 -0.053 0.000 0.218 65 G C 1.769 176.663 174.900 -0.009 0.000 1.146 65 G CA 1.211 46.342 45.100 0.052 0.000 0.769 65 G HN 0.413 nan 8.290 nan 0.000 0.547 66 T N -0.381 114.157 114.554 -0.026 0.000 2.821 66 T HA -0.096 4.222 4.350 -0.053 0.000 0.267 66 T C 2.013 176.689 174.700 -0.039 0.000 1.046 66 T CA 1.162 63.225 62.100 -0.062 0.000 1.139 66 T CB -0.336 68.463 68.868 -0.115 0.000 0.871 66 T HN 0.392 nan 8.240 nan 0.000 0.454 67 H N 0.669 119.704 119.070 -0.058 0.000 2.326 67 H HA -0.001 4.526 4.556 -0.049 0.000 0.301 67 H C 2.290 177.563 175.328 -0.092 0.000 1.081 67 H CA 1.308 57.343 56.048 -0.020 0.000 1.334 67 H CB -0.302 29.497 29.762 0.061 0.000 1.385 67 H HN 0.139 nan 8.280 nan 0.000 0.504 68 V N 1.394 121.307 119.914 -0.001 0.000 2.332 68 V HA -0.289 3.799 4.120 -0.053 0.000 0.248 68 V C 3.033 179.076 176.094 -0.085 0.000 1.055 68 V CA 1.680 63.941 62.300 -0.064 0.000 1.038 68 V CB -1.191 30.573 31.823 -0.099 0.000 0.651 68 V HN 0.568 nan 8.190 nan 0.000 0.450 69 A N 0.346 123.121 122.820 -0.074 0.000 1.940 69 A HA -0.114 4.174 4.320 -0.053 0.000 0.219 69 A C 2.373 179.890 177.584 -0.111 0.000 1.176 69 A CA 1.952 53.945 52.037 -0.072 0.000 0.631 69 A CB -1.095 17.868 19.000 -0.061 0.000 0.814 69 A HN 0.558 nan 8.150 nan 0.000 0.446 70 G N -1.672 107.031 108.800 -0.162 0.000 2.484 70 G HA2 -0.030 3.898 3.960 -0.053 0.000 0.218 70 G HA3 -0.030 3.898 3.960 -0.053 0.000 0.218 70 G C 1.455 176.241 174.900 -0.190 0.000 1.130 70 G CA 1.440 46.430 45.100 -0.184 0.000 0.784 70 G HN 0.429 nan 8.290 nan 0.000 0.543 71 T N 1.341 115.755 114.554 -0.233 0.000 2.821 71 T HA -0.009 4.309 4.350 -0.053 0.000 0.267 71 T C 2.373 176.933 174.700 -0.232 0.000 1.046 71 T CA 0.744 62.668 62.100 -0.294 0.000 1.139 71 T CB -0.095 68.540 68.868 -0.388 0.000 0.871 71 T HN 0.275 nan 8.240 nan 0.000 0.454 72 I N 0.781 121.261 120.570 -0.151 0.000 2.202 72 I HA -0.037 4.101 4.170 -0.053 0.000 0.242 72 I C 2.003 178.086 176.117 -0.057 0.000 1.091 72 I CA 1.241 62.492 61.300 -0.083 0.000 1.368 72 I CB -0.108 37.870 38.000 -0.035 0.000 1.058 72 I HN 0.177 nan 8.210 nan 0.000 0.410 73 A N 0.112 122.893 122.820 -0.065 0.000 2.538 73 A HA 0.652 4.940 4.320 -0.053 0.000 0.276 73 A C 0.498 178.048 177.584 -0.058 0.000 0.908 73 A CA -0.192 51.815 52.037 -0.049 0.000 1.042 73 A CB -0.307 18.675 19.000 -0.029 0.000 1.218 73 A HN 0.158 nan 8.150 nan 0.000 0.517 74 A N 0.497 123.275 122.820 -0.070 0.000 2.561 74 A HA 0.467 4.755 4.320 -0.053 0.000 0.234 74 A C 0.366 177.927 177.584 -0.038 0.000 1.055 74 A CA 0.295 52.300 52.037 -0.054 0.000 0.756 74 A CB -0.170 18.799 19.000 -0.051 0.000 0.986 74 A HN 0.618 nan 8.150 nan 0.000 0.505 75 L N 2.127 123.339 121.223 -0.017 0.000 2.439 75 L HA 0.129 4.437 4.340 -0.053 0.000 0.269 75 L C 1.173 178.025 176.870 -0.029 0.000 1.179 75 L CA -0.154 54.672 54.840 -0.024 0.000 0.828 75 L CB 0.412 42.469 42.059 -0.003 0.000 1.106 75 L HN 0.861 nan 8.230 nan 0.000 0.467 76 N N 3.146 121.813 118.700 -0.055 0.000 2.415 76 N HA 0.174 4.882 4.740 -0.053 0.000 0.246 76 N C -0.964 174.527 175.510 -0.031 0.000 1.078 76 N CA -0.128 52.889 53.050 -0.056 0.000 0.942 76 N CB 0.287 38.712 38.487 -0.104 0.000 1.140 76 N HN 0.845 nan 8.380 nan 0.000 0.501 77 N N 0.084 118.776 118.700 -0.014 0.000 3.635 77 N HA 0.066 4.774 4.740 -0.053 0.000 0.347 77 N C -0.554 174.956 175.510 -0.000 0.000 1.596 77 N CA -0.664 52.384 53.050 -0.004 0.000 0.778 77 N CB 0.376 38.867 38.487 0.006 0.000 2.436 77 N HN 0.211 nan 8.380 nan 0.000 0.569 78 S N -0.549 115.154 115.700 0.006 0.000 2.575 78 S HA 0.354 4.792 4.470 -0.053 0.000 0.237 78 S C 0.430 175.033 174.600 0.005 0.000 0.975 78 S CA -0.664 57.538 58.200 0.003 0.000 0.960 78 S CB -1.166 62.037 63.200 0.004 0.000 0.822 78 S HN 0.497 nan 8.310 nan 0.000 0.472 79 I N -4.393 116.185 120.570 0.014 0.000 3.074 79 I HA 0.879 5.017 4.170 -0.053 0.000 0.310 79 I C 0.800 176.916 176.117 -0.001 0.000 1.153 79 I CA -0.521 60.792 61.300 0.021 0.000 0.993 79 I CB 1.205 39.251 38.000 0.076 0.000 1.237 79 I HN 0.251 nan 8.210 nan 0.000 0.443 80 G N 2.128 110.875 108.800 -0.088 0.000 2.591 80 G HA2 -0.170 3.758 3.960 -0.053 0.000 0.298 80 G HA3 -0.170 3.758 3.960 -0.053 0.000 0.298 80 G C 0.138 174.865 174.900 -0.288 0.000 1.195 80 G CA 1.323 46.224 45.100 -0.331 0.000 0.989 80 G HN 1.807 nan 8.290 nan 0.000 0.551 81 V N -2.760 117.080 119.914 -0.122 0.000 3.417 81 V HA 0.951 5.039 4.120 -0.053 0.000 0.297 81 V C -0.163 175.913 176.094 -0.030 0.000 1.271 81 V CA -0.065 62.186 62.300 -0.081 0.000 1.012 81 V CB 1.518 33.303 31.823 -0.063 0.000 1.241 81 V HN 1.973 nan 8.190 nan 0.000 0.477 82 L N 0.574 121.781 121.223 -0.027 0.000 2.505 82 L HA 0.893 5.201 4.340 -0.053 0.000 0.266 82 L C 0.047 176.907 176.870 -0.016 0.000 0.954 82 L CA 0.447 55.280 54.840 -0.012 0.000 0.852 82 L CB 1.297 43.368 42.059 0.021 0.000 1.282 82 L HN 1.139 nan 8.230 nan 0.000 0.403 83 G N 2.594 111.378 108.800 -0.027 0.000 2.562 83 G HA2 0.439 4.367 3.960 -0.053 0.000 0.275 83 G HA3 0.439 4.367 3.960 -0.053 0.000 0.275 83 G C 0.697 175.626 174.900 0.047 0.000 1.196 83 G CA -0.156 44.923 45.100 -0.036 0.000 0.908 83 G HN 0.567 nan 8.290 nan 0.000 0.524 84 V N 0.642 120.569 119.914 0.022 0.000 2.407 84 V HA 0.044 4.132 4.120 -0.053 0.000 0.248 84 V C 1.885 178.110 176.094 0.218 0.000 1.055 84 V CA 2.198 64.561 62.300 0.105 0.000 1.049 84 V CB -0.439 31.402 31.823 0.030 0.000 0.662 84 V HN 0.850 nan 8.190 nan 0.000 0.455 85 A N 0.004 122.877 122.820 0.090 0.000 3.030 85 A HA 0.563 4.850 4.320 -0.053 0.000 0.335 85 A C -1.646 175.923 177.584 -0.024 0.000 1.089 85 A CA -0.931 51.137 52.037 0.051 0.000 0.807 85 A CB 0.486 19.514 19.000 0.047 0.000 1.099 85 A HN 0.281 nan 8.150 nan 0.000 0.474 86 P HA -0.040 nan 4.420 nan 0.000 0.230 86 P C 0.887 178.139 177.300 -0.081 0.000 1.158 86 P CA 1.148 64.182 63.100 -0.111 0.000 0.769 86 P CB 0.387 31.972 31.700 -0.193 0.000 0.807 87 S N -1.119 114.538 115.700 -0.071 0.000 2.554 87 S HA 0.368 4.806 4.470 -0.053 0.000 0.226 87 S C 0.971 175.565 174.600 -0.009 0.000 0.980 87 S CA -0.396 57.779 58.200 -0.041 0.000 0.939 87 S CB -0.132 63.042 63.200 -0.044 0.000 0.832 87 S HN 0.183 nan 8.310 nan 0.000 0.486 88 A N 1.999 124.821 122.820 0.003 0.000 2.466 88 A HA 0.196 4.484 4.320 -0.053 0.000 0.238 88 A C 0.140 177.752 177.584 0.046 0.000 1.074 88 A CA 0.027 52.087 52.037 0.038 0.000 0.774 88 A CB 0.149 19.179 19.000 0.050 0.000 1.015 88 A HN 0.442 nan 8.150 nan 0.000 0.498 89 E N 1.394 121.651 120.200 0.096 0.000 2.044 89 E HA 0.321 4.639 4.350 -0.053 0.000 0.282 89 E C -1.050 175.633 176.600 0.139 0.000 1.031 89 E CA -0.053 56.406 56.400 0.098 0.000 0.824 89 E CB 0.707 30.525 29.700 0.196 0.000 1.076 89 E HN 0.504 nan 8.360 nan 0.000 0.395 90 L N 4.004 125.225 121.223 -0.004 0.000 2.292 90 L HA 0.303 4.611 4.340 -0.053 0.000 0.284 90 L C -0.765 176.044 176.870 -0.101 0.000 1.065 90 L CA -0.515 54.342 54.840 0.029 0.000 0.806 90 L CB 0.309 42.356 42.059 -0.020 0.000 1.175 90 L HN 0.495 nan 8.230 nan 0.000 0.431 91 Y N 1.748 122.095 120.300 0.079 0.000 2.341 91 Y HA 0.498 5.015 4.550 -0.055 0.000 0.338 91 Y C 0.359 176.269 175.900 0.017 0.000 0.965 91 Y CA -0.781 57.370 58.100 0.086 0.000 1.108 91 Y CB 1.938 40.530 38.460 0.220 0.000 1.180 91 Y HN 0.562 nan 8.280 nan 0.000 0.458 92 A N 3.583 126.439 122.820 0.059 0.000 2.279 92 A HA 0.601 4.889 4.320 -0.053 0.000 0.306 92 A C -0.934 176.584 177.584 -0.109 0.000 1.300 92 A CA -0.498 51.528 52.037 -0.019 0.000 0.925 92 A CB -0.232 18.734 19.000 -0.056 0.000 1.152 92 A HN 0.534 nan 8.150 nan 0.000 0.544 93 V N 4.434 124.298 119.914 -0.084 0.000 2.293 93 V HA 0.218 4.306 4.120 -0.053 0.000 0.275 93 V C 0.405 176.467 176.094 -0.054 0.000 1.021 93 V CA -0.582 61.622 62.300 -0.159 0.000 0.815 93 V CB 0.946 32.725 31.823 -0.074 0.000 1.025 93 V HN 0.871 nan 8.190 nan 0.000 0.448 94 K N 3.803 124.144 120.400 -0.098 0.000 2.310 94 K HA 0.333 4.621 4.320 -0.053 0.000 0.290 94 K C 0.615 177.240 176.600 0.041 0.000 1.077 94 K CA -0.118 56.146 56.287 -0.037 0.000 0.922 94 K CB 1.178 33.631 32.500 -0.078 0.000 1.057 94 K HN 0.624 nan 8.250 nan 0.000 0.479 95 V N 2.558 122.513 119.914 0.068 0.000 3.502 95 V HA 0.307 4.395 4.120 -0.053 0.000 0.288 95 V C -0.067 176.060 176.094 0.055 0.000 1.461 95 V CA -0.322 62.035 62.300 0.095 0.000 1.029 95 V CB -0.117 31.763 31.823 0.094 0.000 0.843 95 V HN 0.480 nan 8.190 nan 0.000 0.438 96 L N 1.276 122.520 121.223 0.034 0.000 2.362 96 L HA 0.899 5.207 4.340 -0.053 0.000 0.271 96 L C 0.760 177.632 176.870 0.004 0.000 1.002 96 L CA -0.353 54.495 54.840 0.013 0.000 0.818 96 L CB 1.697 43.755 42.059 -0.001 0.000 1.298 96 L HN 0.200 nan 8.230 nan 0.000 0.420 97 G N 0.218 109.016 108.800 -0.004 0.000 2.588 97 G HA2 0.417 4.344 3.960 -0.053 0.000 0.281 97 G HA3 0.417 4.344 3.960 -0.053 0.000 0.281 97 G C 0.902 175.794 174.900 -0.015 0.000 1.236 97 G CA 0.144 45.238 45.100 -0.009 0.000 0.969 97 G HN 0.805 nan 8.290 nan 0.000 0.504 98 A N -0.460 122.350 122.820 -0.016 0.000 2.024 98 A HA -0.059 4.229 4.320 -0.053 0.000 0.220 98 A C 2.570 180.146 177.584 -0.015 0.000 1.164 98 A CA 2.521 54.548 52.037 -0.017 0.000 0.643 98 A CB -0.671 18.318 19.000 -0.018 0.000 0.806 98 A HN 1.260 nan 8.150 nan 0.000 0.451 99 S N -1.850 113.840 115.700 -0.016 0.000 2.515 99 S HA 0.304 4.742 4.470 -0.053 0.000 0.231 99 S C 1.525 176.107 174.600 -0.030 0.000 0.987 99 S CA 1.262 59.452 58.200 -0.018 0.000 0.936 99 S CB -0.392 62.799 63.200 -0.015 0.000 0.766 99 S HN 1.948 nan 8.310 nan 0.000 0.528 100 G N 0.718 109.494 108.800 -0.040 0.000 2.175 100 G HA2 -0.238 3.690 3.960 -0.053 0.000 0.244 100 G HA3 -0.238 3.690 3.960 -0.053 0.000 0.244 100 G C 0.137 174.997 174.900 -0.067 0.000 0.982 100 G CA 0.249 45.305 45.100 -0.075 0.000 0.641 100 G HN 1.482 nan 8.290 nan 0.000 0.527 101 S N -0.617 115.060 115.700 -0.038 0.000 2.638 101 S HA 0.941 5.379 4.470 -0.053 0.000 0.298 101 S C 0.245 174.838 174.600 -0.012 0.000 1.111 101 S CA 0.353 58.538 58.200 -0.026 0.000 1.027 101 S CB 2.746 65.935 63.200 -0.018 0.000 1.064 101 S HN 1.833 nan 8.310 nan 0.000 0.525 102 G N 0.296 109.094 108.800 -0.003 0.000 2.687 102 G HA2 0.641 4.569 3.960 -0.053 0.000 0.291 102 G HA3 0.641 4.569 3.960 -0.053 0.000 0.291 102 G C -0.886 174.020 174.900 0.010 0.000 1.420 102 G CA -0.437 44.669 45.100 0.009 0.000 0.796 102 G HN 1.304 nan 8.290 nan 0.000 0.485 103 S N -1.159 114.550 115.700 0.015 0.000 2.638 103 S HA 0.510 4.948 4.470 -0.053 0.000 0.298 103 S C 1.118 175.725 174.600 0.011 0.000 1.111 103 S CA -0.355 57.852 58.200 0.011 0.000 1.027 103 S CB 1.656 64.862 63.200 0.009 0.000 1.064 103 S HN 0.639 nan 8.310 nan 0.000 0.525 104 V N 2.044 121.963 119.914 0.008 0.000 2.407 104 V HA -0.171 3.917 4.120 -0.053 0.000 0.248 104 V C 2.648 178.737 176.094 -0.008 0.000 1.055 104 V CA 2.451 64.755 62.300 0.007 0.000 1.049 104 V CB -1.370 30.456 31.823 0.006 0.000 0.662 104 V HN 0.972 nan 8.190 nan 0.000 0.455 105 S N 0.038 115.730 115.700 -0.014 0.000 2.370 105 S HA -0.219 4.219 4.470 -0.053 0.000 0.226 105 S C 2.191 176.760 174.600 -0.052 0.000 1.033 105 S CA 1.821 60.003 58.200 -0.031 0.000 1.011 105 S CB -0.377 62.812 63.200 -0.018 0.000 0.852 105 S HN 0.607 nan 8.310 nan 0.000 0.457 106 S N 1.514 117.202 115.700 -0.020 0.000 2.368 106 S HA 0.064 4.502 4.470 -0.053 0.000 0.224 106 S C 1.827 176.399 174.600 -0.048 0.000 1.029 106 S CA 0.897 59.090 58.200 -0.011 0.000 0.988 106 S CB -0.406 62.831 63.200 0.061 0.000 0.838 106 S HN 0.406 nan 8.310 nan 0.000 0.462 107 I N 1.792 122.353 120.570 -0.015 0.000 2.226 107 I HA -0.218 3.920 4.170 -0.053 0.000 0.245 107 I C 2.681 178.772 176.117 -0.042 0.000 1.100 107 I CA 1.156 62.455 61.300 -0.002 0.000 1.374 107 I CB -0.474 37.543 38.000 0.029 0.000 1.057 107 I HN 0.257 nan 8.210 nan 0.000 0.413 108 A N 0.071 122.854 122.820 -0.061 0.000 1.933 108 A HA -0.251 4.037 4.320 -0.053 0.000 0.218 108 A C 2.278 179.768 177.584 -0.157 0.000 1.175 108 A CA 1.512 53.502 52.037 -0.079 0.000 0.628 108 A CB -0.600 18.360 19.000 -0.067 0.000 0.814 108 A HN 0.472 nan 8.150 nan 0.000 0.444 109 Q N -0.850 118.775 119.800 -0.292 0.000 2.096 109 Q HA -0.148 4.160 4.340 -0.053 0.000 0.204 109 Q C 2.222 177.832 176.000 -0.651 0.000 0.982 109 Q CA 1.281 56.717 55.803 -0.611 0.000 0.850 109 Q CB -0.452 27.638 28.738 -1.080 0.000 0.901 109 Q HN 0.705 nan 8.270 nan 0.000 0.422 110 G N 0.810 109.373 108.800 -0.396 0.000 2.418 110 G HA2 -0.222 3.706 3.960 -0.053 0.000 0.217 110 G HA3 -0.222 3.706 3.960 -0.053 0.000 0.217 110 G C 1.399 176.361 174.900 0.104 0.000 1.158 110 G CA 0.470 45.562 45.100 -0.012 0.000 0.771 110 G HN 0.175 nan 8.290 nan 0.000 0.545 111 L N 0.161 121.403 121.223 0.030 0.000 2.056 111 L HA -0.027 4.281 4.340 -0.053 0.000 0.207 111 L C 2.961 179.860 176.870 0.049 0.000 1.078 111 L CA 0.922 55.794 54.840 0.054 0.000 0.749 111 L CB -0.246 41.828 42.059 0.024 0.000 0.901 111 L HN 0.161 nan 8.230 nan 0.000 0.433 112 E N -0.767 119.436 120.200 0.006 0.000 2.077 112 E HA -0.276 4.042 4.350 -0.053 0.000 0.193 112 E C 1.833 178.471 176.600 0.062 0.000 0.989 112 E CA 1.408 57.810 56.400 0.003 0.000 0.800 112 E CB -0.346 29.331 29.700 -0.039 0.000 0.746 112 E HN 0.573 nan 8.360 nan 0.000 0.452 113 W N 1.700 122.973 121.300 -0.045 0.000 2.355 113 W HA -0.199 4.427 4.660 -0.056 0.000 0.309 113 W C 2.488 179.006 176.519 -0.001 0.000 1.206 113 W CA 2.456 59.827 57.345 0.043 0.000 1.284 113 W CB -0.221 29.371 29.460 0.221 0.000 1.145 113 W HN 0.073 nan 8.180 nan 0.000 0.502 114 A N 0.370 123.374 122.820 0.307 0.000 1.902 114 A HA -0.082 4.206 4.320 -0.053 0.000 0.217 114 A C 2.179 179.706 177.584 -0.094 0.000 1.181 114 A CA 2.010 54.122 52.037 0.126 0.000 0.623 114 A CB -1.652 17.448 19.000 0.167 0.000 0.818 114 A HN 0.426 nan 8.150 nan 0.000 0.443 115 G N -0.680 108.081 108.800 -0.066 0.000 2.403 115 G HA2 -0.197 3.731 3.960 -0.053 0.000 0.216 115 G HA3 -0.197 3.731 3.960 -0.053 0.000 0.216 115 G C 1.388 176.190 174.900 -0.164 0.000 1.154 115 G CA 0.987 46.027 45.100 -0.101 0.000 0.784 115 G HN 0.643 nan 8.290 nan 0.000 0.538 116 N N 0.420 118.999 118.700 -0.201 0.000 2.396 116 N HA -0.011 4.697 4.740 -0.053 0.000 0.180 116 N C 1.140 176.441 175.510 -0.348 0.000 1.028 116 N CA 0.484 53.392 53.050 -0.236 0.000 0.893 116 N CB 0.146 38.505 38.487 -0.214 0.000 0.967 116 N HN 0.124 nan 8.380 nan 0.000 0.440 117 N N -0.403 117.984 118.700 -0.521 0.000 2.234 117 N HA 0.137 4.845 4.740 -0.053 0.000 0.227 117 N C 0.269 175.471 175.510 -0.514 0.000 1.151 117 N CA 0.322 52.991 53.050 -0.636 0.000 0.865 117 N CB 1.296 39.058 38.487 -1.208 0.000 1.066 117 N HN 0.186 nan 8.380 nan 0.000 0.515 118 G N 1.298 109.861 108.800 -0.395 0.000 2.147 118 G HA2 -0.249 3.679 3.960 -0.053 0.000 0.244 118 G HA3 -0.249 3.679 3.960 -0.053 0.000 0.244 118 G C 0.202 174.768 174.900 -0.555 0.000 1.005 118 G CA -0.138 44.724 45.100 -0.396 0.000 0.713 118 G HN 0.116 nan 8.290 nan 0.000 0.515 119 M N -0.171 119.167 119.600 -0.436 0.000 2.228 119 M HA 0.323 4.771 4.480 -0.053 0.000 0.351 119 M C 1.322 177.421 176.300 -0.335 0.000 1.233 119 M CA 0.412 55.512 55.300 -0.334 0.000 1.129 119 M CB 0.237 32.761 32.600 -0.126 0.000 1.604 119 M HN 0.317 nan 8.290 nan 0.000 0.457 120 H N 0.370 119.447 119.070 0.012 0.000 2.553 120 H HA 0.312 4.836 4.556 -0.052 0.000 0.276 120 H C -0.168 175.191 175.328 0.052 0.000 0.979 120 H CA 0.191 56.258 56.048 0.031 0.000 1.268 120 H CB 0.682 30.467 29.762 0.039 0.000 1.450 120 H HN 0.355 nan 8.280 nan 0.000 0.527 121 V N 0.525 120.538 119.914 0.166 0.000 2.709 121 V HA 0.716 4.804 4.120 -0.053 0.000 0.308 121 V C -0.779 175.385 176.094 0.116 0.000 1.062 121 V CA -1.055 61.326 62.300 0.134 0.000 0.901 121 V CB 1.920 33.825 31.823 0.136 0.000 1.003 121 V HN 0.278 nan 8.190 nan 0.000 0.425 122 A N 3.172 126.056 122.820 0.106 0.000 2.335 122 A HA 0.735 5.022 4.320 -0.053 0.000 0.304 122 A C -0.618 177.028 177.584 0.104 0.000 1.118 122 A CA -0.604 51.498 52.037 0.110 0.000 0.757 122 A CB 0.809 19.872 19.000 0.105 0.000 1.188 122 A HN 0.882 nan 8.150 nan 0.000 0.460 123 N N 1.760 120.522 118.700 0.103 0.000 2.422 123 N HA 0.541 5.249 4.740 -0.053 0.000 0.266 123 N C -1.362 174.209 175.510 0.100 0.000 1.007 123 N CA -0.291 52.817 53.050 0.095 0.000 0.941 123 N CB 0.579 39.115 38.487 0.082 0.000 1.115 123 N HN 0.428 nan 8.380 nan 0.000 0.492 124 L N 2.980 124.265 121.223 0.103 0.000 2.356 124 L HA 0.329 4.637 4.340 -0.053 0.000 0.264 124 L C -0.212 176.730 176.870 0.119 0.000 1.029 124 L CA -0.084 54.821 54.840 0.109 0.000 0.897 124 L CB 1.233 43.354 42.059 0.104 0.000 1.256 124 L HN 0.527 nan 8.230 nan 0.000 0.444 125 S N 4.379 120.168 115.700 0.148 0.000 3.700 125 S HA 0.638 5.076 4.470 -0.053 0.000 0.192 125 S C -0.420 174.303 174.600 0.205 0.000 1.430 125 S CA -0.428 57.884 58.200 0.187 0.000 0.999 125 S CB -0.547 62.777 63.200 0.206 0.000 1.411 125 S HN 0.398 nan 8.310 nan 0.000 0.491 126 L N -1.722 119.578 121.223 0.127 0.000 2.671 126 L HA 1.078 5.386 4.340 -0.053 0.000 0.259 126 L C -0.428 176.484 176.870 0.070 0.000 1.021 126 L CA -0.708 54.179 54.840 0.079 0.000 0.871 126 L CB 1.002 43.100 42.059 0.065 0.000 1.472 126 L HN 0.203 nan 8.230 nan 0.000 0.410 127 G N -0.702 108.130 108.800 0.052 0.000 2.451 127 G HA2 0.629 4.557 3.960 -0.053 0.000 0.292 127 G HA3 0.629 4.557 3.960 -0.053 0.000 0.292 127 G C -2.049 172.884 174.900 0.056 0.000 1.427 127 G CA -0.051 45.086 45.100 0.061 0.000 0.792 127 G HN 1.001 nan 8.290 nan 0.000 0.498 128 S N -0.748 115.002 115.700 0.082 0.000 2.564 128 S HA 0.771 5.209 4.470 -0.053 0.000 0.274 128 S C -2.224 172.452 174.600 0.127 0.000 1.124 128 S CA -1.164 57.084 58.200 0.080 0.000 0.869 128 S CB 2.385 65.628 63.200 0.072 0.000 1.105 128 S HN 0.297 nan 8.310 nan 0.000 0.472 129 P HA 0.197 nan 4.420 nan 0.000 0.241 129 P C -0.176 177.236 177.300 0.186 0.000 1.191 129 P CA 0.265 63.441 63.100 0.126 0.000 0.771 129 P CB 0.063 31.799 31.700 0.060 0.000 0.929 130 S N 1.148 116.898 115.700 0.083 0.000 2.501 130 S HA 0.528 4.966 4.470 -0.053 0.000 0.301 130 S C -2.525 171.829 174.600 -0.411 0.000 1.096 130 S CA -1.309 56.833 58.200 -0.097 0.000 1.063 130 S CB 1.414 64.575 63.200 -0.066 0.000 1.042 130 S HN 0.020 nan 8.310 nan 0.000 0.494 131 P HA 0.344 nan 4.420 nan 0.000 0.276 131 P C -1.004 176.136 177.300 -0.267 0.000 1.244 131 P CA -0.507 62.064 63.100 -0.881 0.000 0.801 131 P CB 0.967 32.203 31.700 -0.773 0.000 1.006 132 S N -0.121 115.540 115.700 -0.065 0.000 2.668 132 S HA 0.515 4.953 4.470 -0.053 0.000 0.277 132 S C 0.932 175.536 174.600 0.007 0.000 1.170 132 S CA -0.182 58.010 58.200 -0.014 0.000 0.994 132 S CB 0.861 64.063 63.200 0.004 0.000 1.051 132 S HN 0.438 nan 8.310 nan 0.000 0.484 133 A N 4.011 126.813 122.820 -0.028 0.000 1.940 133 A HA -0.012 4.276 4.320 -0.053 0.000 0.219 133 A C 2.051 179.588 177.584 -0.079 0.000 1.176 133 A CA 2.540 54.540 52.037 -0.061 0.000 0.631 133 A CB -1.510 17.462 19.000 -0.046 0.000 0.814 133 A HN 0.847 nan 8.150 nan 0.000 0.446 134 T N -0.016 114.507 114.554 -0.050 0.000 2.684 134 T HA -0.160 4.158 4.350 -0.053 0.000 0.267 134 T C 1.814 176.481 174.700 -0.054 0.000 1.036 134 T CA 1.632 63.703 62.100 -0.048 0.000 1.148 134 T CB -0.354 68.495 68.868 -0.031 0.000 0.863 134 T HN 0.284 nan 8.240 nan 0.000 0.436 135 L N 1.169 122.376 121.223 -0.026 0.000 2.056 135 L HA 0.018 4.326 4.340 -0.053 0.000 0.207 135 L C 2.454 179.258 176.870 -0.109 0.000 1.078 135 L CA 1.827 56.672 54.840 0.009 0.000 0.749 135 L CB -0.761 41.379 42.059 0.135 0.000 0.901 135 L HN 0.301 nan 8.230 nan 0.000 0.433 136 E N -1.027 118.975 120.200 -0.329 0.000 2.058 136 E HA -0.304 4.014 4.350 -0.053 0.000 0.194 136 E C 2.131 178.530 176.600 -0.335 0.000 0.997 136 E CA 1.655 57.623 56.400 -0.720 0.000 0.801 136 E CB -0.105 29.087 29.700 -0.846 0.000 0.746 136 E HN 0.622 nan 8.360 nan 0.000 0.450 137 Q N -0.194 119.484 119.800 -0.204 0.000 2.096 137 Q HA -0.171 4.137 4.340 -0.053 0.000 0.204 137 Q C 2.133 178.077 176.000 -0.093 0.000 0.982 137 Q CA 1.632 57.360 55.803 -0.126 0.000 0.850 137 Q CB -0.176 28.508 28.738 -0.090 0.000 0.901 137 Q HN 0.375 nan 8.270 nan 0.000 0.422 138 A N -0.018 122.754 122.820 -0.080 0.000 1.930 138 A HA -0.129 4.159 4.320 -0.053 0.000 0.217 138 A C 2.292 179.856 177.584 -0.032 0.000 1.175 138 A CA 1.226 53.234 52.037 -0.049 0.000 0.627 138 A CB -0.610 18.369 19.000 -0.036 0.000 0.815 138 A HN 0.224 nan 8.150 nan 0.000 0.443 139 V N 0.959 120.850 119.914 -0.038 0.000 2.343 139 V HA -0.251 3.837 4.120 -0.053 0.000 0.247 139 V C 2.308 178.392 176.094 -0.017 0.000 1.051 139 V CA 2.171 64.469 62.300 -0.004 0.000 1.036 139 V CB -0.918 30.920 31.823 0.025 0.000 0.654 139 V HN 0.550 nan 8.190 nan 0.000 0.451 140 N N -0.178 118.490 118.700 -0.055 0.000 2.142 140 N HA -0.134 4.574 4.740 -0.053 0.000 0.186 140 N C 2.155 177.648 175.510 -0.029 0.000 1.023 140 N CA 1.728 54.753 53.050 -0.042 0.000 0.852 140 N CB -0.539 37.908 38.487 -0.066 0.000 0.998 140 N HN 0.432 nan 8.380 nan 0.000 0.424 141 S N 0.505 116.184 115.700 -0.035 0.000 2.356 141 S HA -0.063 4.375 4.470 -0.053 0.000 0.223 141 S C 1.982 176.570 174.600 -0.020 0.000 1.032 141 S CA 1.379 59.561 58.200 -0.029 0.000 1.005 141 S CB -0.306 62.873 63.200 -0.034 0.000 0.867 141 S HN 0.383 nan 8.310 nan 0.000 0.449 142 A N 0.484 123.297 122.820 -0.012 0.000 1.902 142 A HA -0.074 4.214 4.320 -0.053 0.000 0.217 142 A C 2.376 179.962 177.584 0.004 0.000 1.181 142 A CA 2.314 54.349 52.037 -0.002 0.000 0.623 142 A CB -1.587 17.422 19.000 0.015 0.000 0.818 142 A HN 0.602 nan 8.150 nan 0.000 0.443 143 T N 0.522 115.082 114.554 0.010 0.000 2.746 143 T HA -0.155 4.163 4.350 -0.053 0.000 0.267 143 T C 2.290 176.996 174.700 0.010 0.000 1.039 143 T CA 1.985 64.095 62.100 0.018 0.000 1.142 143 T CB -0.442 68.439 68.868 0.021 0.000 0.866 143 T HN 0.810 nan 8.240 nan 0.000 0.444 144 S N 1.301 117.000 115.700 -0.001 0.000 2.447 144 S HA -0.021 4.417 4.470 -0.053 0.000 0.233 144 S C 1.842 176.438 174.600 -0.007 0.000 1.006 144 S CA 0.567 58.764 58.200 -0.005 0.000 0.957 144 S CB -0.253 62.940 63.200 -0.012 0.000 0.773 144 S HN 0.365 nan 8.310 nan 0.000 0.507 145 R N 0.557 121.050 120.500 -0.012 0.000 2.334 145 R HA 0.361 4.669 4.340 -0.053 0.000 0.220 145 R C 1.434 177.725 176.300 -0.014 0.000 0.917 145 R CA 0.553 56.640 56.100 -0.022 0.000 1.073 145 R CB 0.103 30.379 30.300 -0.040 0.000 1.056 145 R HN 0.585 nan 8.270 nan 0.000 0.506 146 G N -0.348 108.457 108.800 0.008 0.000 2.179 146 G HA2 -0.226 3.702 3.960 -0.053 0.000 0.220 146 G HA3 -0.226 3.702 3.960 -0.053 0.000 0.220 146 G C -0.030 174.901 174.900 0.051 0.000 0.990 146 G CA -0.187 44.934 45.100 0.035 0.000 0.646 146 G HN 0.110 nan 8.290 nan 0.000 0.517 147 V N 1.582 121.514 119.914 0.030 0.000 2.498 147 V HA 0.584 4.672 4.120 -0.053 0.000 0.279 147 V C 0.681 176.815 176.094 0.066 0.000 1.048 147 V CA -0.602 61.724 62.300 0.044 0.000 0.967 147 V CB 1.606 33.445 31.823 0.026 0.000 0.988 147 V HN 0.427 nan 8.190 nan 0.000 0.473 148 L N 7.213 128.490 121.223 0.090 0.000 2.283 148 L HA 0.410 4.718 4.340 -0.053 0.000 0.287 148 L C -0.139 176.784 176.870 0.089 0.000 1.073 148 L CA 0.463 55.357 54.840 0.091 0.000 0.822 148 L CB 1.030 43.153 42.059 0.107 0.000 1.186 148 L HN 0.450 nan 8.230 nan 0.000 0.436 149 V N 6.495 126.458 119.914 0.082 0.000 2.406 149 V HA 0.388 4.476 4.120 -0.053 0.000 0.272 149 V C -0.082 176.066 176.094 0.089 0.000 1.043 149 V CA -0.497 61.855 62.300 0.087 0.000 0.915 149 V CB 1.387 33.261 31.823 0.085 0.000 0.988 149 V HN 0.524 nan 8.190 nan 0.000 0.466 150 V N 4.485 124.455 119.914 0.092 0.000 2.448 150 V HA 0.899 4.987 4.120 -0.053 0.000 0.295 150 V C 0.197 176.346 176.094 0.091 0.000 1.025 150 V CA -0.364 61.990 62.300 0.089 0.000 0.859 150 V CB 1.515 33.392 31.823 0.090 0.000 0.988 150 V HN 0.995 nan 8.190 nan 0.000 0.431 151 A N 3.525 126.397 122.820 0.087 0.000 2.498 151 A HA 0.958 5.246 4.320 -0.053 0.000 0.298 151 A C -0.188 177.445 177.584 0.081 0.000 1.075 151 A CA -0.349 51.741 52.037 0.087 0.000 0.714 151 A CB 1.693 20.744 19.000 0.085 0.000 1.299 151 A HN 1.368 nan 8.150 nan 0.000 0.407 152 A N 0.624 123.497 122.820 0.089 0.000 2.388 152 A HA 0.507 4.795 4.320 -0.053 0.000 0.257 152 A C 1.358 178.982 177.584 0.067 0.000 1.095 152 A CA 0.340 52.433 52.037 0.094 0.000 0.791 152 A CB 0.017 19.087 19.000 0.116 0.000 1.029 152 A HN 1.984 nan 8.150 nan 0.000 0.489 153 S N 1.747 117.489 115.700 0.070 0.000 2.461 153 S HA 0.409 4.847 4.470 -0.053 0.000 0.228 153 S C 1.019 175.641 174.600 0.036 0.000 1.005 153 S CA 0.703 58.924 58.200 0.035 0.000 0.942 153 S CB -0.713 62.514 63.200 0.045 0.000 0.776 153 S HN 2.665 nan 8.310 nan 0.000 0.514 154 G N 0.828 109.677 108.800 0.082 0.000 2.515 154 G HA2 -0.074 3.854 3.960 -0.053 0.000 0.686 154 G HA3 -0.074 3.854 3.960 -0.053 0.000 0.686 154 G C -0.623 174.366 174.900 0.148 0.000 1.274 154 G CA -0.494 44.657 45.100 0.084 0.000 0.874 154 G HN 0.317 nan 8.290 nan 0.000 0.631 155 N N -0.399 118.380 118.700 0.131 0.000 2.235 155 N HA 0.251 4.959 4.740 -0.053 0.000 0.231 155 N C 1.815 177.425 175.510 0.167 0.000 1.177 155 N CA 0.345 53.514 53.050 0.199 0.000 0.874 155 N CB 0.985 39.491 38.487 0.033 0.000 1.097 155 N HN 0.706 nan 8.380 nan 0.000 0.518 156 S N 0.122 115.890 115.700 0.113 0.000 2.522 156 S HA 0.233 4.671 4.470 -0.053 0.000 0.227 156 S C 1.221 175.880 174.600 0.099 0.000 0.986 156 S CA 0.316 58.566 58.200 0.083 0.000 0.929 156 S CB -0.123 63.099 63.200 0.037 0.000 0.769 156 S HN 0.407 nan 8.310 nan 0.000 0.529 161 G N 0.469 108.858 108.800 -0.685 0.000 3.424 161 G HA2 0.487 4.415 3.960 -0.053 0.000 0.263 161 G HA3 0.487 4.415 3.960 -0.053 0.000 0.263 161 G C 0.407 174.971 174.900 -0.561 0.000 1.310 161 G CA 0.999 45.413 45.100 -1.143 0.000 1.089 161 G HN 1.744 nan 8.290 nan 0.000 0.534 166 S N 1.529 117.109 115.700 -0.200 0.000 2.608 166 S HA 0.479 4.917 4.470 -0.053 0.000 0.261 166 S C -0.912 173.481 174.600 -0.345 0.000 1.314 166 S CA -0.073 58.016 58.200 -0.185 0.000 0.992 166 S CB 0.233 63.408 63.200 -0.041 0.000 0.935 166 S HN 0.443 nan 8.310 nan 0.000 0.564 167 Y N 1.389 121.614 120.300 -0.125 0.000 2.361 167 Y HA 0.331 4.849 4.550 -0.053 0.000 0.332 167 Y C -1.346 174.526 175.900 -0.048 0.000 1.101 167 Y CA -2.102 55.885 58.100 -0.189 0.000 1.137 167 Y CB 0.739 39.047 38.460 -0.252 0.000 1.207 167 Y HN 0.459 nan 8.280 nan 0.000 0.463 168 P HA -0.009 nan 4.420 nan 0.000 0.245 168 P C 0.887 178.220 177.300 0.054 0.000 1.212 168 P CA 0.901 64.118 63.100 0.195 0.000 0.774 168 P CB 0.141 32.019 31.700 0.297 0.000 0.999 169 A N 1.287 124.091 122.820 -0.027 0.000 1.986 169 A HA -0.209 4.079 4.320 -0.053 0.000 0.220 169 A C 2.439 179.948 177.584 -0.124 0.000 1.171 169 A CA 1.667 53.678 52.037 -0.044 0.000 0.640 169 A CB -1.249 17.727 19.000 -0.040 0.000 0.811 169 A HN 0.140 nan 8.150 nan 0.000 0.451 170 R N -1.820 118.471 120.500 -0.349 0.000 2.235 170 R HA -0.048 4.260 4.340 -0.053 0.000 0.213 170 R C -0.400 175.768 176.300 -0.220 0.000 1.059 170 R CA 0.186 56.032 56.100 -0.423 0.000 0.997 170 R CB -0.304 29.461 30.300 -0.892 0.000 0.884 170 R HN 0.448 nan 8.270 nan 0.000 0.462 171 Y N -0.025 120.284 120.300 0.016 0.000 2.411 171 Y HA 0.138 4.655 4.550 -0.054 0.000 0.333 171 Y C 1.460 177.381 175.900 0.035 0.000 1.186 171 Y CA -0.339 57.801 58.100 0.067 0.000 1.381 171 Y CB 0.636 39.157 38.460 0.102 0.000 1.273 171 Y HN 0.052 nan 8.280 nan 0.000 0.546 172 A N 2.868 125.816 122.820 0.214 0.000 1.917 172 A HA -0.286 4.002 4.320 -0.053 0.000 0.219 172 A C 1.650 179.293 177.584 0.099 0.000 1.182 172 A CA 2.238 54.345 52.037 0.116 0.000 0.633 172 A CB -0.764 18.290 19.000 0.090 0.000 0.819 172 A HN 0.950 nan 8.150 nan 0.000 0.448 173 N N -0.562 118.202 118.700 0.107 0.000 2.383 173 N HA 0.348 5.056 4.740 -0.053 0.000 0.192 173 N C 0.047 175.612 175.510 0.091 0.000 1.141 173 N CA 0.139 53.235 53.050 0.077 0.000 0.851 173 N CB 0.120 38.637 38.487 0.049 0.000 0.976 173 N HN 0.493 nan 8.380 nan 0.000 0.465 174 A N 0.752 123.644 122.820 0.120 0.000 2.305 174 A HA 0.426 4.714 4.320 -0.053 0.000 0.322 174 A C -0.297 177.336 177.584 0.082 0.000 1.187 174 A CA -0.527 51.575 52.037 0.109 0.000 0.825 174 A CB 0.642 19.725 19.000 0.138 0.000 1.164 174 A HN 0.185 nan 8.150 nan 0.000 0.498 175 M N 3.121 122.767 119.600 0.075 0.000 2.162 175 M HA 0.507 4.955 4.480 -0.053 0.000 0.356 175 M C 0.041 176.378 176.300 0.061 0.000 1.303 175 M CA -0.084 55.255 55.300 0.065 0.000 1.116 175 M CB 0.584 33.227 32.600 0.071 0.000 1.632 175 M HN 0.768 nan 8.290 nan 0.000 0.469 176 A N 5.453 128.302 122.820 0.048 0.000 2.292 176 A HA 0.675 4.963 4.320 -0.053 0.000 0.319 176 A C -1.076 176.539 177.584 0.051 0.000 1.206 176 A CA -0.639 51.421 52.037 0.039 0.000 0.835 176 A CB 0.851 19.857 19.000 0.010 0.000 1.164 176 A HN 0.663 nan 8.150 nan 0.000 0.505 177 V N 2.688 122.641 119.914 0.064 0.000 2.444 177 V HA 0.657 4.745 4.120 -0.053 0.000 0.294 177 V C 0.846 176.992 176.094 0.087 0.000 1.022 177 V CA -0.114 62.232 62.300 0.077 0.000 0.850 177 V CB 1.385 33.261 31.823 0.089 0.000 0.992 177 V HN 1.138 nan 8.190 nan 0.000 0.426 178 G N 2.763 111.615 108.800 0.085 0.000 2.531 178 G HA2 0.751 4.679 3.960 -0.053 0.000 0.313 178 G HA3 0.751 4.679 3.960 -0.053 0.000 0.313 178 G C -0.567 174.390 174.900 0.094 0.000 1.238 178 G CA -0.315 44.841 45.100 0.094 0.000 0.994 178 G HN 1.085 nan 8.290 nan 0.000 0.493 179 A N 0.013 122.884 122.820 0.083 0.000 2.331 179 A HA 0.788 5.076 4.320 -0.053 0.000 0.320 179 A C 0.358 177.952 177.584 0.016 0.000 1.138 179 A CA -0.283 51.800 52.037 0.076 0.000 0.790 179 A CB 1.032 20.131 19.000 0.164 0.000 1.206 179 A HN 1.197 nan 8.150 nan 0.000 0.470 180 T N -0.334 114.253 114.554 0.055 0.000 2.952 180 T HA 0.671 4.989 4.350 -0.053 0.000 0.286 180 T C -0.221 174.570 174.700 0.152 0.000 1.024 180 T CA -0.443 61.701 62.100 0.073 0.000 1.029 180 T CB 1.355 70.271 68.868 0.080 0.000 1.094 180 T HN 0.702 nan 8.240 nan 0.000 0.515 181 D N 0.036 120.505 120.400 0.116 0.000 2.539 181 D HA 0.198 4.806 4.640 -0.053 0.000 0.276 181 D C 1.075 177.406 176.300 0.053 0.000 1.206 181 D CA -0.767 53.304 54.000 0.118 0.000 1.081 181 D CB 0.302 41.102 40.800 -0.000 0.000 1.142 181 D HN 0.578 nan 8.370 nan 0.000 0.595 182 Q N -1.300 118.310 119.800 -0.317 0.000 2.437 182 Q HA 0.010 4.318 4.340 -0.053 0.000 0.210 182 Q C 0.411 176.258 176.000 -0.256 0.000 0.972 182 Q CA 0.937 56.346 55.803 -0.656 0.000 0.903 182 Q CB -0.350 27.887 28.738 -0.835 0.000 0.967 182 Q HN 0.447 nan 8.270 nan 0.000 0.486 183 N N 0.396 119.013 118.700 -0.137 0.000 2.238 183 N HA 0.067 4.775 4.740 -0.053 0.000 0.222 183 N C -0.797 174.683 175.510 -0.050 0.000 1.133 183 N CA -0.202 52.798 53.050 -0.084 0.000 0.854 183 N CB 0.657 39.096 38.487 -0.080 0.000 1.041 183 N HN 0.046 nan 8.380 nan 0.000 0.510 184 N N 0.664 119.356 118.700 -0.012 0.000 2.725 184 N HA -0.171 4.537 4.740 -0.053 0.000 0.249 184 N C -1.264 174.209 175.510 -0.062 0.000 1.103 184 N CA 0.802 53.836 53.050 -0.026 0.000 0.707 184 N CB -1.411 37.036 38.487 -0.067 0.000 1.043 184 N HN 0.391 nan 8.380 nan 0.000 0.553 185 N N 0.561 119.252 118.700 -0.015 0.000 2.492 185 N HA 0.191 4.899 4.740 -0.053 0.000 0.289 185 N C 0.510 176.065 175.510 0.075 0.000 1.133 185 N CA -0.489 52.579 53.050 0.030 0.000 0.961 185 N CB 1.055 39.542 38.487 0.001 0.000 1.186 185 N HN 0.191 nan 8.380 nan 0.000 0.493 186 R N 0.797 121.395 120.500 0.163 0.000 2.489 186 R HA 0.235 4.543 4.340 -0.053 0.000 0.287 186 R C -0.187 176.039 176.300 -0.123 0.000 1.053 186 R CA -0.360 55.755 56.100 0.025 0.000 1.036 186 R CB 0.190 30.425 30.300 -0.108 0.000 0.966 186 R HN 0.648 nan 8.270 nan 0.000 0.432 187 A N 3.136 125.809 122.820 -0.245 0.000 2.498 187 A HA 0.039 4.327 4.320 -0.053 0.000 0.239 187 A C 1.369 178.642 177.584 -0.518 0.000 1.068 187 A CA 0.368 52.114 52.037 -0.485 0.000 0.766 187 A CB 0.424 18.849 19.000 -0.959 0.000 1.003 187 A HN 1.018 nan 8.150 nan 0.000 0.497 188 S N 1.607 117.099 115.700 -0.346 0.000 2.419 188 S HA -0.206 4.232 4.470 -0.053 0.000 0.233 188 S C 1.306 175.857 174.600 -0.081 0.000 1.016 188 S CA 1.776 59.889 58.200 -0.145 0.000 0.974 188 S CB -0.770 62.416 63.200 -0.023 0.000 0.786 188 S HN 1.157 nan 8.310 nan 0.000 0.492 189 F N 1.978 121.963 119.950 0.059 0.000 2.710 189 F HA 0.440 4.934 4.527 -0.055 0.000 0.298 189 F C 1.015 176.860 175.800 0.076 0.000 1.137 189 F CA -0.354 57.683 58.000 0.062 0.000 1.444 189 F CB -1.037 37.995 39.000 0.054 0.000 1.111 189 F HN 0.142 nan 8.300 nan 0.000 0.580 190 S N 1.671 117.280 115.700 -0.152 0.000 2.465 190 S HA 0.102 4.540 4.470 -0.053 0.000 0.280 190 S C 0.093 174.782 174.600 0.148 0.000 1.232 190 S CA -0.500 57.725 58.200 0.042 0.000 1.066 190 S CB 0.005 63.138 63.200 -0.112 0.000 0.929 190 S HN 0.476 nan 8.310 nan 0.000 0.494 191 Q N 2.811 122.702 119.800 0.151 0.000 2.392 191 Q HA 0.330 4.638 4.340 -0.053 0.000 0.262 191 Q C -0.566 175.510 176.000 0.126 0.000 1.003 191 Q CA 0.166 56.020 55.803 0.085 0.000 0.888 191 Q CB 0.554 29.293 28.738 0.002 0.000 1.260 191 Q HN 0.809 nan 8.270 nan 0.000 0.435 192 Y N -1.188 119.077 120.300 -0.059 0.000 2.818 192 Y HA 0.848 5.366 4.550 -0.054 0.000 0.322 192 Y C 0.156 176.010 175.900 -0.076 0.000 1.323 192 Y CA -0.435 57.617 58.100 -0.080 0.000 1.090 192 Y CB 0.682 39.066 38.460 -0.126 0.000 1.328 192 Y HN 0.790 nan 8.280 nan 0.000 0.482 193 G N -0.124 108.706 108.800 0.050 0.000 2.352 193 G HA2 0.424 4.352 3.960 -0.053 0.000 0.324 193 G HA3 0.424 4.352 3.960 -0.053 0.000 0.324 193 G C -0.979 173.904 174.900 -0.028 0.000 1.249 193 G CA -0.354 44.718 45.100 -0.046 0.000 1.053 193 G HN 1.575 nan 8.290 nan 0.000 0.492 194 A N -0.285 122.505 122.820 -0.051 0.000 2.524 194 A HA 0.626 4.914 4.320 -0.053 0.000 0.250 194 A C 1.863 179.417 177.584 -0.050 0.000 1.078 194 A CA 2.400 54.415 52.037 -0.038 0.000 0.761 194 A CB -0.374 18.602 19.000 -0.040 0.000 1.012 194 A HN 2.922 nan 8.150 nan 0.000 0.500 195 G N 1.036 109.820 108.800 -0.026 0.000 2.213 195 G HA2 -0.129 3.799 3.960 -0.053 0.000 0.226 195 G HA3 -0.129 3.799 3.960 -0.053 0.000 0.226 195 G C 0.148 175.040 174.900 -0.013 0.000 0.992 195 G CA 0.110 45.193 45.100 -0.027 0.000 0.632 195 G HN 1.478 nan 8.290 nan 0.000 0.511 196 L N 2.139 123.359 121.223 -0.004 0.000 2.477 196 L HA 0.459 4.767 4.340 -0.053 0.000 0.272 196 L C 0.980 177.869 176.870 0.032 0.000 1.157 196 L CA 0.669 55.520 54.840 0.018 0.000 0.889 196 L CB 0.562 42.643 42.059 0.036 0.000 1.158 196 L HN 0.194 nan 8.230 nan 0.000 0.473 197 D N 4.889 125.312 120.400 0.038 0.000 2.262 197 D HA 0.201 4.809 4.640 -0.053 0.000 0.212 197 D C 0.290 176.620 176.300 0.050 0.000 0.964 197 D CA 0.904 54.929 54.000 0.042 0.000 0.875 197 D CB 0.931 41.757 40.800 0.044 0.000 0.996 197 D HN 0.475 nan 8.370 nan 0.000 0.497 198 I N -0.076 120.529 120.570 0.058 0.000 2.961 198 I HA 0.106 4.244 4.170 -0.053 0.000 0.303 198 I C -1.872 174.287 176.117 0.069 0.000 1.505 198 I CA -0.808 60.528 61.300 0.060 0.000 0.964 198 I CB 2.215 40.245 38.000 0.050 0.000 1.348 198 I HN -0.231 nan 8.210 nan 0.000 0.508 199 V N 1.903 121.856 119.914 0.066 0.000 3.074 199 V HA 1.089 5.177 4.120 -0.053 0.000 0.314 199 V C -0.696 175.411 176.094 0.021 0.000 1.117 199 V CA -0.101 62.237 62.300 0.064 0.000 1.014 199 V CB 1.427 33.310 31.823 0.101 0.000 1.057 199 V HN 1.155 nan 8.190 nan 0.000 0.438 200 A N 2.098 124.916 122.820 -0.003 0.000 2.610 200 A HA 0.954 5.242 4.320 -0.053 0.000 0.291 200 A C -3.320 174.163 177.584 -0.169 0.000 1.086 200 A CA -1.694 50.277 52.037 -0.110 0.000 0.677 200 A CB 1.568 20.512 19.000 -0.092 0.000 1.278 200 A HN 0.706 nan 8.150 nan 0.000 0.414 201 P HA 0.270 nan 4.420 nan 0.000 0.263 201 P C 0.652 177.867 177.300 -0.142 0.000 1.195 201 P CA 0.989 63.877 63.100 -0.354 0.000 0.762 201 P CB 0.683 31.797 31.700 -0.976 0.000 0.799 202 G N 1.859 110.742 108.800 0.138 0.000 4.385 202 G HA2 0.295 4.223 3.960 -0.053 0.000 0.283 202 G HA3 0.295 4.223 3.960 -0.053 0.000 0.283 202 G C -0.671 174.467 174.900 0.396 0.000 1.020 202 G CA 0.055 45.315 45.100 0.266 0.000 0.790 202 G HN 0.392 nan 8.290 nan 0.000 0.420 203 V N 0.681 120.861 119.914 0.444 0.000 2.540 203 V HA 0.364 4.452 4.120 -0.053 0.000 0.302 203 V C 0.213 176.607 176.094 0.500 0.000 1.035 203 V CA -0.814 61.746 62.300 0.433 0.000 0.873 203 V CB 1.112 33.137 31.823 0.335 0.000 0.992 203 V HN 0.571 nan 8.190 nan 0.000 0.428 204 N N 1.687 120.597 118.700 0.350 0.000 2.738 204 N HA -0.141 4.567 4.740 -0.053 0.000 0.249 204 N C -0.395 175.388 175.510 0.455 0.000 1.047 204 N CA 0.023 53.275 53.050 0.337 0.000 0.707 204 N CB -0.579 38.056 38.487 0.246 0.000 0.937 204 N HN 0.437 nan 8.380 nan 0.000 0.545 205 V N 1.109 121.234 119.914 0.352 0.000 2.389 205 V HA 0.084 4.172 4.120 -0.053 0.000 0.264 205 V C 0.707 176.979 176.094 0.296 0.000 1.049 205 V CA -0.062 62.407 62.300 0.280 0.000 0.932 205 V CB 1.342 33.332 31.823 0.278 0.000 1.011 205 V HN 0.280 nan 8.190 nan 0.000 0.475 206 Q N 3.629 123.545 119.800 0.194 0.000 2.286 206 Q HA 0.532 4.840 4.340 -0.053 0.000 0.257 206 Q C -0.133 175.861 176.000 -0.010 0.000 0.941 206 Q CA 0.209 56.106 55.803 0.156 0.000 0.912 206 Q CB 1.064 29.874 28.738 0.120 0.000 1.192 206 Q HN 0.839 nan 8.270 nan 0.000 0.410 207 S N 1.484 117.119 115.700 -0.109 0.000 2.688 207 S HA 0.482 4.920 4.470 -0.053 0.000 0.275 207 S C -1.137 173.428 174.600 -0.059 0.000 1.175 207 S CA -0.383 57.628 58.200 -0.314 0.000 0.818 207 S CB 1.073 63.712 63.200 -0.936 0.000 1.157 207 S HN 0.778 nan 8.310 nan 0.000 0.482 208 T N 0.668 115.137 114.554 -0.141 0.000 2.903 208 T HA 0.445 4.763 4.350 -0.053 0.000 0.314 208 T C -0.832 173.827 174.700 -0.068 0.000 1.078 208 T CA 0.211 62.124 62.100 -0.313 0.000 1.114 208 T CB 0.237 68.696 68.868 -0.681 0.000 0.987 208 T HN 0.551 nan 8.240 nan 0.000 0.548 209 Y N 1.692 121.873 120.300 -0.198 0.000 2.544 209 Y HA 0.469 4.985 4.550 -0.055 0.000 0.342 209 Y C -2.772 173.151 175.900 0.038 0.000 1.062 209 Y CA -2.484 55.608 58.100 -0.014 0.000 1.023 209 Y CB 2.077 40.567 38.460 0.049 0.000 1.308 209 Y HN 0.523 nan 8.280 nan 0.000 0.457 210 P HA 0.223 nan 4.420 nan 0.000 0.269 210 P C -0.020 177.253 177.300 -0.046 0.000 1.217 210 P CA 2.143 65.147 63.100 -0.161 0.000 0.783 210 P CB 0.542 32.075 31.700 -0.279 0.000 0.898 211 G N 0.847 109.617 108.800 -0.050 0.000 2.137 211 G HA2 -0.254 3.674 3.960 -0.053 0.000 0.237 211 G HA3 -0.254 3.674 3.960 -0.053 0.000 0.237 211 G C 0.377 175.221 174.900 -0.093 0.000 1.002 211 G CA 0.153 45.228 45.100 -0.042 0.000 0.702 211 G HN 0.555 nan 8.290 nan 0.000 0.515 212 S N -1.799 113.775 115.700 -0.209 0.000 3.641 212 S HA -0.194 4.244 4.470 -0.053 0.000 0.346 212 S C 0.732 175.116 174.600 -0.359 0.000 1.074 212 S CA 2.396 60.295 58.200 -0.502 0.000 1.026 212 S CB -1.565 61.430 63.200 -0.342 0.000 0.908 212 S HN 1.945 nan 8.310 nan 0.000 0.479 213 T N -1.210 113.225 114.554 -0.198 0.000 2.633 213 T HA 0.797 5.115 4.350 -0.053 0.000 0.262 213 T C -1.574 172.820 174.700 -0.511 0.000 0.920 213 T CA -0.485 61.490 62.100 -0.208 0.000 1.062 213 T CB 0.905 69.799 68.868 0.043 0.000 1.390 213 T HN 0.185 nan 8.240 nan 0.000 0.549 214 Y N -0.582 119.845 120.300 0.212 0.000 2.553 214 Y HA 0.758 5.276 4.550 -0.053 0.000 0.347 214 Y C -0.016 175.932 175.900 0.081 0.000 1.019 214 Y CA -0.962 57.231 58.100 0.155 0.000 1.032 214 Y CB 2.303 40.822 38.460 0.098 0.000 1.284 214 Y HN 0.870 nan 8.280 nan 0.000 0.466 215 A N 0.782 123.728 122.820 0.210 0.000 2.574 215 A HA 0.688 4.976 4.320 -0.053 0.000 0.297 215 A C -1.398 176.300 177.584 0.190 0.000 1.062 215 A CA -0.773 51.284 52.037 0.032 0.000 0.686 215 A CB 1.754 20.514 19.000 -0.401 0.000 1.285 215 A HN 0.524 nan 8.150 nan 0.000 0.403 216 S N 1.070 116.829 115.700 0.098 0.000 2.429 216 S HA 0.758 5.196 4.470 -0.053 0.000 0.302 216 S C -0.684 173.935 174.600 0.032 0.000 1.115 216 S CA -0.367 57.922 58.200 0.148 0.000 1.095 216 S CB -0.360 62.915 63.200 0.126 0.000 0.987 216 S HN 0.552 nan 8.310 nan 0.000 0.474 217 L N 4.151 125.378 121.223 0.008 0.000 2.327 217 L HA 0.666 4.974 4.340 -0.053 0.000 0.258 217 L C -0.465 176.412 176.870 0.011 0.000 1.024 217 L CA -1.188 53.581 54.840 -0.118 0.000 0.825 217 L CB 2.026 43.826 42.059 -0.431 0.000 1.386 217 L HN 0.524 nan 8.230 nan 0.000 0.417 218 N N 0.489 119.178 118.700 -0.020 0.000 2.319 218 N HA 0.818 5.526 4.740 -0.053 0.000 0.305 218 N C -0.457 174.986 175.510 -0.112 0.000 1.103 218 N CA -0.346 52.721 53.050 0.027 0.000 0.815 218 N CB 2.500 40.991 38.487 0.007 0.000 1.288 218 N HN 0.833 nan 8.380 nan 0.000 0.493 219 G N -0.965 107.840 108.800 0.010 0.000 2.350 219 G HA2 -0.025 3.903 3.960 -0.053 0.000 0.304 219 G HA3 -0.025 3.903 3.960 -0.053 0.000 0.304 219 G C 0.440 175.502 174.900 0.270 0.000 1.421 219 G CA -0.061 44.982 45.100 -0.094 0.000 0.934 219 G HN 0.433 nan 8.290 nan 0.000 0.632 220 T N -1.994 112.746 114.554 0.310 0.000 2.962 220 T HA 0.010 4.328 4.350 -0.053 0.000 0.270 220 T C 2.316 177.130 174.700 0.191 0.000 1.088 220 T CA 2.264 64.524 62.100 0.267 0.000 1.127 220 T CB -0.042 68.968 68.868 0.236 0.000 0.883 220 T HN 0.578 nan 8.240 nan 0.000 0.493 221 S N 0.948 116.752 115.700 0.173 0.000 2.400 221 S HA 0.011 4.449 4.470 -0.053 0.000 0.232 221 S C 1.763 176.431 174.600 0.114 0.000 1.025 221 S CA 1.251 59.550 58.200 0.164 0.000 0.993 221 S CB -0.409 62.949 63.200 0.262 0.000 0.808 221 S HN 0.424 nan 8.310 nan 0.000 0.478 222 M N 0.284 119.970 119.600 0.144 0.000 2.476 222 M HA 0.270 4.718 4.480 -0.053 0.000 0.262 222 M C 1.994 178.449 176.300 0.258 0.000 1.111 222 M CA 0.656 56.063 55.300 0.179 0.000 1.127 222 M CB -0.437 32.294 32.600 0.217 0.000 1.376 222 M HN 0.277 nan 8.290 nan 0.000 0.465 223 A N -0.478 122.486 122.820 0.240 0.000 1.872 223 A HA -0.114 4.173 4.320 -0.053 0.000 0.214 223 A C 2.231 179.962 177.584 0.244 0.000 1.187 223 A CA 2.110 54.288 52.037 0.236 0.000 0.614 223 A CB -1.222 17.870 19.000 0.154 0.000 0.826 223 A HN 0.408 nan 8.150 nan 0.000 0.442 224 T N 1.073 115.729 114.554 0.170 0.000 2.624 224 T HA -0.132 4.186 4.350 -0.053 0.000 0.268 224 T C -0.303 174.464 174.700 0.111 0.000 1.041 224 T CA 2.010 64.188 62.100 0.130 0.000 1.159 224 T CB -1.300 67.637 68.868 0.115 0.000 0.863 224 T HN 0.502 nan 8.240 nan 0.000 0.434 225 P HA -0.074 nan 4.420 nan 0.000 0.222 225 P C 0.747 178.023 177.300 -0.040 0.000 1.147 225 P CA 1.297 64.394 63.100 -0.005 0.000 0.790 225 P CB -0.194 31.460 31.700 -0.077 0.000 0.780 226 H N -0.563 118.506 119.070 -0.001 0.000 2.387 226 H HA -0.070 4.449 4.556 -0.061 0.000 0.299 226 H C 1.993 177.325 175.328 0.006 0.000 1.090 226 H CA 1.328 57.366 56.048 -0.017 0.000 1.332 226 H CB -0.846 28.889 29.762 -0.046 0.000 1.386 226 H HN -0.083 nan 8.280 nan 0.000 0.516 227 V N 0.379 120.383 119.914 0.150 0.000 2.407 227 V HA -0.169 3.919 4.120 -0.053 0.000 0.245 227 V C 2.542 178.689 176.094 0.088 0.000 1.041 227 V CA 1.370 63.733 62.300 0.105 0.000 1.040 227 V CB -0.879 31.002 31.823 0.096 0.000 0.671 227 V HN 0.561 nan 8.190 nan 0.000 0.455 228 A N 0.814 123.682 122.820 0.080 0.000 1.908 228 A HA -0.115 4.173 4.320 -0.053 0.000 0.218 228 A C 2.408 180.033 177.584 0.068 0.000 1.181 228 A CA 2.041 54.123 52.037 0.076 0.000 0.627 228 A CB -1.222 17.820 19.000 0.070 0.000 0.818 228 A HN 0.519 nan 8.150 nan 0.000 0.445 229 G N -0.608 108.221 108.800 0.048 0.000 2.418 229 G HA2 0.014 3.942 3.960 -0.053 0.000 0.217 229 G HA3 0.014 3.942 3.960 -0.053 0.000 0.217 229 G C 1.743 176.680 174.900 0.060 0.000 1.158 229 G CA 1.417 46.543 45.100 0.043 0.000 0.771 229 G HN 0.810 nan 8.290 nan 0.000 0.545 230 A N 1.165 124.025 122.820 0.067 0.000 1.933 230 A HA 0.278 4.566 4.320 -0.053 0.000 0.218 230 A C 2.801 180.431 177.584 0.077 0.000 1.175 230 A CA 2.163 54.240 52.037 0.067 0.000 0.628 230 A CB -0.733 18.306 19.000 0.066 0.000 0.814 230 A HN 0.783 nan 8.150 nan 0.000 0.444 231 A N -0.147 122.726 122.820 0.087 0.000 1.933 231 A HA 0.150 4.438 4.320 -0.053 0.000 0.218 231 A C 2.454 180.086 177.584 0.080 0.000 1.175 231 A CA 2.013 54.110 52.037 0.100 0.000 0.628 231 A CB -0.881 18.183 19.000 0.108 0.000 0.814 231 A HN 1.038 nan 8.150 nan 0.000 0.444 232 A N -0.290 122.572 122.820 0.069 0.000 1.930 232 A HA 0.034 4.322 4.320 -0.053 0.000 0.217 232 A C 2.127 179.727 177.584 0.027 0.000 1.175 232 A CA 1.321 53.389 52.037 0.051 0.000 0.627 232 A CB -0.518 18.518 19.000 0.060 0.000 0.815 232 A HN 0.475 nan 8.150 nan 0.000 0.443 233 L N -0.571 120.675 121.223 0.038 0.000 2.046 233 L HA -0.151 4.157 4.340 -0.053 0.000 0.208 233 L C 2.490 179.353 176.870 -0.011 0.000 1.077 233 L CA 1.058 55.913 54.840 0.025 0.000 0.747 233 L CB -0.660 41.427 42.059 0.046 0.000 0.896 233 L HN 0.233 nan 8.230 nan 0.000 0.432 234 V N 0.065 119.984 119.914 0.008 0.000 2.343 234 V HA -0.268 3.819 4.120 -0.053 0.000 0.247 234 V C 2.560 178.579 176.094 -0.124 0.000 1.051 234 V CA 1.851 64.131 62.300 -0.033 0.000 1.036 234 V CB -0.502 31.384 31.823 0.106 0.000 0.654 234 V HN 0.366 nan 8.190 nan 0.000 0.451 235 K N 0.474 120.840 120.400 -0.057 0.000 2.097 235 K HA -0.208 4.080 4.320 -0.053 0.000 0.206 235 K C 2.222 178.734 176.600 -0.148 0.000 1.049 235 K CA 1.656 57.886 56.287 -0.095 0.000 0.933 235 K CB -0.413 32.047 32.500 -0.067 0.000 0.717 235 K HN 0.534 nan 8.250 nan 0.000 0.442 236 Q N 0.250 119.982 119.800 -0.112 0.000 2.079 236 Q HA -0.177 4.131 4.340 -0.053 0.000 0.200 236 Q C 1.962 177.876 176.000 -0.144 0.000 0.974 236 Q CA 1.636 57.375 55.803 -0.107 0.000 0.840 236 Q CB -0.082 28.619 28.738 -0.062 0.000 0.898 236 Q HN 0.313 nan 8.270 nan 0.000 0.430 237 K N 0.018 120.312 120.400 -0.178 0.000 2.155 237 K HA -0.090 4.198 4.320 -0.053 0.000 0.203 237 K C -0.303 176.087 176.600 -0.348 0.000 1.052 237 K CA 1.277 57.428 56.287 -0.226 0.000 0.948 237 K CB 0.211 32.575 32.500 -0.226 0.000 0.728 237 K HN 0.197 nan 8.250 nan 0.000 0.448 238 N N 0.963 119.375 118.700 -0.480 0.000 2.791 238 N HA 0.138 4.846 4.740 -0.053 0.000 0.265 238 N C -2.374 172.897 175.510 -0.398 0.000 1.580 238 N CA -1.207 51.417 53.050 -0.710 0.000 0.809 238 N CB 1.789 39.191 38.487 -1.807 0.000 1.178 238 N HN 0.035 nan 8.380 nan 0.000 0.499 239 P HA -0.169 nan 4.420 nan 0.000 0.222 239 P C 1.060 178.337 177.300 -0.038 0.000 1.147 239 P CA 1.195 64.220 63.100 -0.126 0.000 0.790 239 P CB 0.249 31.887 31.700 -0.103 0.000 0.780 240 S N -3.704 112.004 115.700 0.013 0.000 2.558 240 S HA -0.007 4.431 4.470 -0.053 0.000 0.217 240 S C 0.480 175.239 174.600 0.265 0.000 0.975 240 S CA -0.552 57.720 58.200 0.120 0.000 0.912 240 S CB -0.796 62.481 63.200 0.128 0.000 0.776 240 S HN -0.046 nan 8.310 nan 0.000 0.526 241 W N 4.062 125.342 121.300 -0.035 0.000 2.190 241 W HA 0.531 5.163 4.660 -0.047 0.000 0.330 241 W C 1.010 177.524 176.519 -0.009 0.000 1.299 241 W CA -1.451 55.878 57.345 -0.027 0.000 1.215 241 W CB 0.385 29.820 29.460 -0.041 0.000 1.147 241 W HN 0.304 nan 8.180 nan 0.000 0.563 242 S N 1.999 117.798 115.700 0.164 0.000 2.645 242 S HA 0.105 4.543 4.470 -0.053 0.000 0.266 242 S C 1.236 175.901 174.600 0.109 0.000 1.258 242 S CA -0.180 58.080 58.200 0.101 0.000 0.990 242 S CB 0.882 64.101 63.200 0.032 0.000 0.967 242 S HN 0.513 nan 8.310 nan 0.000 0.556 243 N N 1.154 119.912 118.700 0.096 0.000 2.061 243 N HA -0.177 4.531 4.740 -0.053 0.000 0.193 243 N C 1.542 177.096 175.510 0.073 0.000 1.030 243 N CA 1.815 54.922 53.050 0.096 0.000 0.856 243 N CB -1.341 37.195 38.487 0.082 0.000 1.023 243 N HN 0.476 nan 8.380 nan 0.000 0.424 244 V N 0.586 120.522 119.914 0.037 0.000 2.515 244 V HA -0.162 3.926 4.120 -0.053 0.000 0.250 244 V C 2.228 178.312 176.094 -0.016 0.000 1.058 244 V CA 1.604 63.913 62.300 0.014 0.000 1.064 244 V CB -0.516 31.306 31.823 -0.002 0.000 0.675 244 V HN 0.337 nan 8.190 nan 0.000 0.461 245 Q N -0.390 119.371 119.800 -0.066 0.000 2.079 245 Q HA -0.148 4.160 4.340 -0.053 0.000 0.200 245 Q C 2.164 178.125 176.000 -0.066 0.000 0.974 245 Q CA 2.135 57.813 55.803 -0.208 0.000 0.840 245 Q CB -0.182 28.279 28.738 -0.461 0.000 0.898 245 Q HN 0.623 nan 8.270 nan 0.000 0.430 246 I N 0.372 121.026 120.570 0.140 0.000 2.202 246 I HA -0.282 3.856 4.170 -0.053 0.000 0.242 246 I C 2.659 178.902 176.117 0.210 0.000 1.091 246 I CA 1.036 62.514 61.300 0.298 0.000 1.368 246 I CB -0.272 37.890 38.000 0.271 0.000 1.058 246 I HN 0.149 nan 8.210 nan 0.000 0.410 247 R N 1.143 121.722 120.500 0.131 0.000 2.112 247 R HA -0.245 4.063 4.340 -0.053 0.000 0.242 247 R C 2.106 178.458 176.300 0.087 0.000 1.137 247 R CA 2.294 58.453 56.100 0.099 0.000 0.944 247 R CB -0.241 30.102 30.300 0.071 0.000 0.857 247 R HN 0.335 nan 8.270 nan 0.000 0.435 248 N N -0.375 118.364 118.700 0.065 0.000 2.188 248 N HA -0.161 4.547 4.740 -0.053 0.000 0.184 248 N C 1.589 177.152 175.510 0.088 0.000 1.018 248 N CA 1.306 54.385 53.050 0.048 0.000 0.858 248 N CB -0.502 37.988 38.487 0.005 0.000 0.989 248 N HN 0.390 nan 8.380 nan 0.000 0.426 249 H N 0.684 119.776 119.070 0.036 0.000 2.387 249 H HA 0.119 4.641 4.556 -0.057 0.000 0.299 249 H C 1.983 177.375 175.328 0.107 0.000 1.090 249 H CA 1.172 57.282 56.048 0.103 0.000 1.332 249 H CB -0.245 29.681 29.762 0.273 0.000 1.386 249 H HN 0.093 nan 8.280 nan 0.000 0.516 250 L N -0.057 121.230 121.223 0.107 0.000 2.046 250 L HA -0.186 4.122 4.340 -0.053 0.000 0.208 250 L C 2.427 179.291 176.870 -0.011 0.000 1.077 250 L CA 1.579 56.439 54.840 0.034 0.000 0.747 250 L CB -0.269 41.838 42.059 0.081 0.000 0.896 250 L HN 0.253 nan 8.230 nan 0.000 0.432 251 K N -0.322 120.084 120.400 0.010 0.000 2.025 251 K HA -0.106 4.182 4.320 -0.053 0.000 0.207 251 K C 1.896 178.481 176.600 -0.025 0.000 1.049 251 K CA 1.235 57.524 56.287 0.003 0.000 0.933 251 K CB -0.173 32.339 32.500 0.020 0.000 0.714 251 K HN 0.222 nan 8.250 nan 0.000 0.438 252 N N 0.396 119.072 118.700 -0.041 0.000 2.289 252 N HA -0.110 4.598 4.740 -0.053 0.000 0.184 252 N C 1.542 176.997 175.510 -0.093 0.000 1.016 252 N CA 1.692 54.710 53.050 -0.053 0.000 0.872 252 N CB -0.246 38.221 38.487 -0.033 0.000 0.973 252 N HN 0.361 nan 8.380 nan 0.000 0.433 253 T N -2.965 111.494 114.554 -0.158 0.000 3.069 253 T HA 0.507 4.824 4.350 -0.053 0.000 0.252 253 T C 0.664 175.314 174.700 -0.083 0.000 1.053 253 T CA -0.397 61.614 62.100 -0.147 0.000 0.964 253 T CB 0.106 68.826 68.868 -0.247 0.000 1.005 253 T HN 0.141 nan 8.240 nan 0.000 0.532 254 A N 1.628 124.412 122.820 -0.059 0.000 2.425 254 A HA 0.504 4.792 4.320 -0.053 0.000 0.242 254 A C 0.542 178.104 177.584 -0.036 0.000 1.077 254 A CA -0.290 51.725 52.037 -0.037 0.000 0.781 254 A CB -0.087 18.902 19.000 -0.018 0.000 1.020 254 A HN 0.357 nan 8.150 nan 0.000 0.494 255 T N 2.169 116.700 114.554 -0.039 0.000 2.727 255 T HA 0.283 4.601 4.350 -0.053 0.000 0.295 255 T C 0.619 175.284 174.700 -0.057 0.000 0.915 255 T CA 0.298 62.370 62.100 -0.047 0.000 1.066 255 T CB 0.292 69.129 68.868 -0.051 0.000 0.891 255 T HN 0.767 nan 8.240 nan 0.000 0.516 256 S N 3.146 118.817 115.700 -0.050 0.000 2.549 256 S HA 0.171 4.609 4.470 -0.053 0.000 0.286 256 S C 0.984 175.520 174.600 -0.108 0.000 1.314 256 S CA -0.506 57.663 58.200 -0.052 0.000 1.062 256 S CB 0.028 63.211 63.200 -0.028 0.000 0.865 256 S HN 0.654 nan 8.310 nan 0.000 0.498 257 L N 4.507 125.624 121.223 -0.176 0.000 2.766 257 L HA 0.416 4.724 4.340 -0.053 0.000 0.242 257 L C 1.202 177.886 176.870 -0.309 0.000 1.136 257 L CA 0.226 54.831 54.840 -0.393 0.000 0.933 257 L CB -0.343 41.196 42.059 -0.866 0.000 1.241 257 L HN 0.984 nan 8.230 nan 0.000 0.522 258 G N -0.266 108.505 108.800 -0.047 0.000 2.265 258 G HA2 -0.185 3.743 3.960 -0.053 0.000 0.246 258 G HA3 -0.185 3.743 3.960 -0.053 0.000 0.246 258 G C -0.606 174.423 174.900 0.215 0.000 1.299 258 G CA -0.232 44.932 45.100 0.107 0.000 1.117 258 G HN -0.088 nan 8.290 nan 0.000 0.485 259 S N 0.417 116.239 115.700 0.203 0.000 2.593 259 S HA 0.301 4.739 4.470 -0.053 0.000 0.300 259 S C 2.162 176.828 174.600 0.109 0.000 1.267 259 S CA 1.475 59.736 58.200 0.101 0.000 1.065 259 S CB 0.342 63.549 63.200 0.011 0.000 0.807 259 S HN 1.946 nan 8.310 nan 0.000 0.499 260 T N 2.208 116.805 114.554 0.071 0.000 2.962 260 T HA -0.101 4.217 4.350 -0.053 0.000 0.270 260 T C 1.625 176.344 174.700 0.032 0.000 1.088 260 T CA 1.296 63.434 62.100 0.063 0.000 1.127 260 T CB -0.383 68.513 68.868 0.046 0.000 0.883 260 T HN 0.727 nan 8.240 nan 0.000 0.493 261 N N 0.770 119.475 118.700 0.008 0.000 2.188 261 N HA 0.012 4.720 4.740 -0.053 0.000 0.184 261 N C 1.760 177.262 175.510 -0.014 0.000 1.018 261 N CA 0.923 53.985 53.050 0.020 0.000 0.858 261 N CB -0.084 38.425 38.487 0.037 0.000 0.989 261 N HN 0.442 nan 8.380 nan 0.000 0.426 262 L N -0.892 120.183 121.223 -0.248 0.000 2.202 262 L HA -0.007 4.300 4.340 -0.053 0.000 0.205 262 L C 0.847 177.370 176.870 -0.578 0.000 1.083 262 L CA 0.641 55.095 54.840 -0.643 0.000 0.790 262 L CB 0.015 41.322 42.059 -1.255 0.000 0.942 262 L HN 0.166 nan 8.230 nan 0.000 0.452 263 Y N -1.137 119.148 120.300 -0.026 0.000 2.563 263 Y HA 0.447 4.965 4.550 -0.052 0.000 0.250 263 Y C 1.455 177.355 175.900 0.001 0.000 1.126 263 Y CA -0.045 58.044 58.100 -0.019 0.000 1.231 263 Y CB -0.040 38.400 38.460 -0.034 0.000 1.288 263 Y HN 0.122 nan 8.280 nan 0.000 0.537 264 G N 0.738 109.607 108.800 0.116 0.000 2.566 264 G HA2 -0.360 3.568 3.960 -0.053 0.000 0.280 264 G HA3 -0.360 3.568 3.960 -0.053 0.000 0.280 264 G C 1.263 176.216 174.900 0.088 0.000 1.225 264 G CA 0.504 45.654 45.100 0.084 0.000 0.966 264 G HN 0.210 nan 8.290 nan 0.000 0.560 265 S N 1.452 117.189 115.700 0.061 0.000 2.507 265 S HA 0.385 4.823 4.470 -0.053 0.000 0.235 265 S C 1.351 175.972 174.600 0.035 0.000 0.988 265 S CA 1.778 60.003 58.200 0.041 0.000 0.944 265 S CB -0.615 62.600 63.200 0.025 0.000 0.762 265 S HN 2.381 nan 8.310 nan 0.000 0.526 266 G N 0.600 109.431 108.800 0.052 0.000 2.318 266 G HA2 -0.023 3.905 3.960 -0.053 0.000 0.367 266 G HA3 -0.023 3.905 3.960 -0.053 0.000 0.367 266 G C -1.303 173.599 174.900 0.004 0.000 1.260 266 G CA -0.750 44.358 45.100 0.014 0.000 1.055 266 G HN 0.273 nan 8.290 nan 0.000 0.484 267 L N 0.948 122.150 121.223 -0.035 0.000 2.361 267 L HA 0.640 4.948 4.340 -0.053 0.000 0.278 267 L C 1.171 178.026 176.870 -0.026 0.000 1.113 267 L CA -0.148 54.672 54.840 -0.033 0.000 0.849 267 L CB 1.062 43.089 42.059 -0.053 0.000 1.155 267 L HN 1.219 nan 8.230 nan 0.000 0.452 268 V N 6.331 126.235 119.914 -0.016 0.000 2.720 268 V HA 0.039 4.127 4.120 -0.053 0.000 0.307 268 V C -0.011 176.071 176.094 -0.021 0.000 1.071 268 V CA 0.292 62.587 62.300 -0.009 0.000 1.199 268 V CB 0.432 32.262 31.823 0.013 0.000 0.900 268 V HN 1.008 nan 8.190 nan 0.000 0.494 269 N N 4.925 123.613 118.700 -0.020 0.000 2.576 269 N HA 0.476 5.184 4.740 -0.053 0.000 0.269 269 N C 0.377 175.875 175.510 -0.019 0.000 1.058 269 N CA 0.115 53.149 53.050 -0.026 0.000 0.860 269 N CB 1.647 40.115 38.487 -0.032 0.000 1.249 269 N HN 0.711 nan 8.380 nan 0.000 0.525 270 A N 2.507 125.316 122.820 -0.018 0.000 2.019 270 A HA -0.117 4.171 4.320 -0.053 0.000 0.219 270 A C 1.779 179.352 177.584 -0.018 0.000 1.164 270 A CA 1.080 53.109 52.037 -0.013 0.000 0.644 270 A CB -0.264 18.718 19.000 -0.030 0.000 0.805 270 A HN 0.712 nan 8.150 nan 0.000 0.449 271 E N 0.609 120.791 120.200 -0.030 0.000 2.028 271 E HA -0.136 4.182 4.350 -0.053 0.000 0.191 271 E C 2.204 178.801 176.600 -0.005 0.000 0.988 271 E CA 1.372 57.758 56.400 -0.024 0.000 0.799 271 E CB -0.385 29.298 29.700 -0.029 0.000 0.755 271 E HN 0.438 nan 8.360 nan 0.000 0.447 272 A N 1.217 124.031 122.820 -0.011 0.000 1.933 272 A HA -0.031 4.257 4.320 -0.053 0.000 0.218 272 A C 2.369 179.955 177.584 0.003 0.000 1.175 272 A CA 2.006 54.037 52.037 -0.010 0.000 0.628 272 A CB -0.608 18.372 19.000 -0.032 0.000 0.814 272 A HN 0.354 nan 8.150 nan 0.000 0.444 273 A N -0.583 122.238 122.820 0.000 0.000 2.119 273 A HA 0.054 4.342 4.320 -0.053 0.000 0.217 273 A C 1.976 179.674 177.584 0.191 0.000 1.153 273 A CA 1.939 54.007 52.037 0.051 0.000 0.692 273 A CB -0.725 18.309 19.000 0.057 0.000 0.799 273 A HN 0.768 nan 8.150 nan 0.000 0.458 274 T N -2.386 112.223 114.554 0.092 0.000 3.129 274 T HA 0.334 4.652 4.350 -0.053 0.000 0.267 274 T C 0.539 175.259 174.700 0.033 0.000 1.018 274 T CA -0.197 61.931 62.100 0.047 0.000 0.903 274 T CB -0.269 68.604 68.868 0.009 0.000 1.067 274 T HN 0.678 nan 8.240 nan 0.000 0.549 275 R N 0.000 120.538 120.500 0.064 0.000 2.786 275 R HA 0.000 4.308 4.340 -0.053 0.000 0.208 275 R CA 0.000 56.126 56.100 0.044 0.000 0.921 275 R CB 0.000 30.321 30.300 0.035 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535