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 1f8g_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIAIPKERRP GEDRVAISPE VVKKLVGLGF EVIVEQGAGV GASITDDALT DATA SEQUENCE AAGATIASTA AQALSQADVV WKVQRPXTAE EGTDEVALIK EGAVLXCHLG DATA SEQUENCE ALTNRPVVEA LTKRKITAYA XELXPRISRA QSXDILSSQS NLAGYRAVID DATA SEQUENCE GAYEFARAFP XXXTAAGTVP PARVLVFGVG VAGLQAIATA KRLGAVVXAT DATA SEQUENCE DVRAATKEQV ESLGGKFITV DDEAXKTAET AGGYAKEXGE EFRKKQAEAV DATA SEQUENCE LKELVKTDIA ITTALIPGKP APVLITEEXV TKXKPGSVII DLAVEAGGNC DATA SEQUENCE PLSEPGKIVV KHGVKIVGHT NVPSRVAADA SPLFAKNLLN FLTPHVDKXX DATA SEQUENCE XTLVXKLEDE TVSGTCVTRD GAIVHPALTG QGA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.648 176.600 0.081 0.000 0.988 2 K CA 0.000 56.344 56.287 0.095 0.000 0.838 2 K CB 0.000 32.523 32.500 0.039 0.000 1.064 3 I N 1.668 122.234 120.570 -0.006 0.000 2.465 3 I HA 0.720 4.888 4.170 -0.003 0.000 0.291 3 I C -1.301 174.712 176.117 -0.175 0.000 1.014 3 I CA -0.367 60.811 61.300 -0.202 0.000 1.093 3 I CB 1.384 39.033 38.000 -0.585 0.000 1.267 3 I HN 0.807 nan 8.210 nan 0.000 0.431 4 A N 7.436 130.182 122.820 -0.124 0.000 2.401 4 A HA 0.854 5.172 4.320 -0.003 0.000 0.310 4 A C -1.336 176.238 177.584 -0.017 0.000 1.075 4 A CA -0.497 51.505 52.037 -0.058 0.000 0.746 4 A CB 1.296 20.288 19.000 -0.013 0.000 1.277 4 A HN 0.591 nan 8.150 nan 0.000 0.425 5 I N 3.212 123.788 120.570 0.011 0.000 2.439 5 I HA 0.445 4.613 4.170 -0.003 0.000 0.285 5 I C -2.292 173.853 176.117 0.047 0.000 1.021 5 I CA -1.547 59.795 61.300 0.070 0.000 1.091 5 I CB 2.327 40.387 38.000 0.099 0.000 1.242 5 I HN 0.462 nan 8.210 nan 0.000 0.439 6 P HA 0.288 nan 4.420 nan 0.000 0.284 6 P C -1.025 176.287 177.300 0.019 0.000 1.287 6 P CA -0.929 62.188 63.100 0.028 0.000 0.824 6 P CB 1.202 32.919 31.700 0.029 0.000 1.180 7 K N 0.686 121.090 120.400 0.007 0.000 2.270 7 K HA 0.105 4.423 4.320 -0.003 0.000 0.276 7 K C 0.130 176.723 176.600 -0.012 0.000 1.023 7 K CA -0.284 56.000 56.287 -0.004 0.000 0.955 7 K CB 0.305 32.801 32.500 -0.006 0.000 0.975 7 K HN 0.297 nan 8.250 nan 0.000 0.471 8 E N 3.503 123.686 120.200 -0.027 0.000 2.324 8 E HA 0.018 4.366 4.350 -0.003 0.000 0.271 8 E C 0.379 176.959 176.600 -0.032 0.000 1.028 8 E CA 0.101 56.477 56.400 -0.039 0.000 0.890 8 E CB 1.026 30.686 29.700 -0.067 0.000 1.004 8 E HN 0.511 nan 8.360 nan 0.000 0.431 9 R N 2.152 122.636 120.500 -0.027 0.000 2.335 9 R HA 0.129 4.467 4.340 -0.003 0.000 0.210 9 R C 0.377 176.661 176.300 -0.026 0.000 0.892 9 R CA -0.121 55.965 56.100 -0.023 0.000 1.048 9 R CB 0.462 30.753 30.300 -0.015 0.000 1.067 9 R HN 0.313 nan 8.270 nan 0.000 0.524 10 R N 2.166 122.645 120.500 -0.034 0.000 2.623 10 R HA 0.089 4.427 4.340 -0.003 0.000 0.271 10 R C -2.192 174.088 176.300 -0.035 0.000 1.043 10 R CA -1.442 54.637 56.100 -0.035 0.000 1.083 10 R CB -0.223 30.050 30.300 -0.045 0.000 0.974 10 R HN -0.118 nan 8.270 nan 0.000 0.436 11 P HA -0.065 nan 4.420 nan 0.000 0.262 11 P C 0.656 177.939 177.300 -0.030 0.000 1.182 11 P CA 0.885 63.970 63.100 -0.025 0.000 0.761 11 P CB 0.535 32.224 31.700 -0.020 0.000 0.795 12 G N 1.824 110.606 108.800 -0.029 0.000 2.212 12 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.266 12 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.266 12 G C 0.263 175.136 174.900 -0.045 0.000 0.978 12 G CA 0.243 45.322 45.100 -0.034 0.000 0.632 12 G HN 0.641 nan 8.290 nan 0.000 0.537 13 E N 1.380 121.550 120.200 -0.050 0.000 2.129 13 E HA 0.476 4.824 4.350 -0.003 0.000 0.283 13 E C 0.519 177.081 176.600 -0.062 0.000 1.080 13 E CA -0.180 56.182 56.400 -0.064 0.000 0.867 13 E CB 0.387 30.041 29.700 -0.075 0.000 1.056 13 E HN 0.211 nan 8.360 nan 0.000 0.404 14 D N 3.811 124.172 120.400 -0.064 0.000 2.398 14 D HA 0.082 4.720 4.640 -0.003 0.000 0.210 14 D C 0.049 176.311 176.300 -0.065 0.000 1.094 14 D CA 0.034 54.000 54.000 -0.057 0.000 0.839 14 D CB 0.292 41.062 40.800 -0.049 0.000 0.963 14 D HN 0.319 nan 8.370 nan 0.000 0.506 15 R N 0.238 120.683 120.500 -0.092 0.000 2.637 15 R HA 0.517 4.855 4.340 -0.003 0.000 0.269 15 R C -0.357 175.871 176.300 -0.120 0.000 1.089 15 R CA -0.378 55.652 56.100 -0.116 0.000 1.177 15 R CB 1.689 31.878 30.300 -0.185 0.000 1.091 15 R HN -0.148 nan 8.270 nan 0.000 0.540 16 V N 0.041 119.890 119.914 -0.108 0.000 2.888 16 V HA 0.495 4.613 4.120 -0.003 0.000 0.309 16 V C -0.897 175.169 176.094 -0.048 0.000 1.114 16 V CA -0.523 61.737 62.300 -0.067 0.000 0.940 16 V CB 2.088 33.902 31.823 -0.015 0.000 1.021 16 V HN 0.882 nan 8.190 nan 0.000 0.426 17 A N 6.090 128.915 122.820 0.009 0.000 3.117 17 A HA 0.681 4.999 4.320 -0.003 0.000 0.255 17 A C -0.267 177.481 177.584 0.274 0.000 1.583 17 A CA 0.205 52.329 52.037 0.145 0.000 1.234 17 A CB -0.955 18.178 19.000 0.223 0.000 1.076 17 A HN 1.030 nan 8.150 nan 0.000 0.653 18 I N -0.998 119.686 120.570 0.190 0.000 2.961 18 I HA 0.521 4.689 4.170 -0.003 0.000 0.303 18 I C -0.759 175.434 176.117 0.126 0.000 1.505 18 I CA 0.233 61.656 61.300 0.204 0.000 0.964 18 I CB 2.192 40.288 38.000 0.160 0.000 1.348 18 I HN 0.261 nan 8.210 nan 0.000 0.508 19 S N 3.621 119.390 115.700 0.113 0.000 2.570 19 S HA 0.670 5.138 4.470 -0.003 0.000 0.270 19 S C -2.737 171.900 174.600 0.062 0.000 1.149 19 S CA -1.058 57.187 58.200 0.074 0.000 0.837 19 S CB 1.930 65.171 63.200 0.068 0.000 1.124 19 S HN 0.377 nan 8.310 nan 0.000 0.465 20 P HA -0.169 nan 4.420 nan 0.000 0.215 20 P C 1.464 178.786 177.300 0.037 0.000 1.157 20 P CA 1.792 64.912 63.100 0.033 0.000 0.874 20 P CB 0.043 31.758 31.700 0.024 0.000 0.790 21 E N -0.354 119.869 120.200 0.039 0.000 2.118 21 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 21 E C 1.670 178.302 176.600 0.054 0.000 0.992 21 E CA 1.357 57.782 56.400 0.041 0.000 0.804 21 E CB -0.451 29.271 29.700 0.037 0.000 0.741 21 E HN -0.028 nan 8.360 nan 0.000 0.458 22 V N 0.438 120.396 119.914 0.075 0.000 2.453 22 V HA -0.184 3.934 4.120 -0.003 0.000 0.247 22 V C 2.407 178.542 176.094 0.070 0.000 1.048 22 V CA 1.161 63.524 62.300 0.105 0.000 1.049 22 V CB 0.034 31.965 31.823 0.181 0.000 0.672 22 V HN 0.219 nan 8.190 nan 0.000 0.457 23 V N 0.222 120.164 119.914 0.047 0.000 2.252 23 V HA -0.347 3.771 4.120 -0.003 0.000 0.249 23 V C 2.459 178.563 176.094 0.016 0.000 1.056 23 V CA 2.293 64.599 62.300 0.009 0.000 1.022 23 V CB -0.806 31.023 31.823 0.010 0.000 0.641 23 V HN 0.546 nan 8.190 nan 0.000 0.445 24 K N -0.189 120.228 120.400 0.028 0.000 2.044 24 K HA -0.207 4.111 4.320 -0.003 0.000 0.210 24 K C 2.299 178.923 176.600 0.040 0.000 1.049 24 K CA 1.384 57.690 56.287 0.031 0.000 0.927 24 K CB -0.270 32.247 32.500 0.029 0.000 0.713 24 K HN 0.306 nan 8.250 nan 0.000 0.443 25 K N 1.017 121.445 120.400 0.048 0.000 2.057 25 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 25 K C 2.201 178.846 176.600 0.076 0.000 1.049 25 K CA 1.113 57.437 56.287 0.061 0.000 0.931 25 K CB -0.358 32.184 32.500 0.069 0.000 0.714 25 K HN 0.183 nan 8.250 nan 0.000 0.440 26 L N 0.543 121.793 121.223 0.045 0.000 2.046 26 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 26 L C 2.449 179.415 176.870 0.160 0.000 1.077 26 L CA 0.805 55.663 54.840 0.030 0.000 0.747 26 L CB -0.531 41.406 42.059 -0.205 0.000 0.896 26 L HN -0.113 nan 8.230 nan 0.000 0.432 27 V N 0.182 120.148 119.914 0.086 0.000 2.343 27 V HA -0.225 3.893 4.120 -0.003 0.000 0.247 27 V C 2.623 178.766 176.094 0.080 0.000 1.051 27 V CA 2.015 64.366 62.300 0.085 0.000 1.036 27 V CB -1.283 30.567 31.823 0.045 0.000 0.654 27 V HN 0.589 nan 8.190 nan 0.000 0.451 28 G N -0.353 108.488 108.800 0.070 0.000 2.462 28 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.220 28 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.220 28 G C 1.457 176.395 174.900 0.063 0.000 1.121 28 G CA 0.770 45.903 45.100 0.055 0.000 0.758 28 G HN 0.515 nan 8.290 nan 0.000 0.559 29 L N -0.171 121.122 121.223 0.117 0.000 2.554 29 L HA 0.277 4.615 4.340 -0.003 0.000 0.226 29 L C 2.004 178.870 176.870 -0.007 0.000 1.137 29 L CA 0.541 55.445 54.840 0.107 0.000 0.863 29 L CB 0.171 42.386 42.059 0.261 0.000 0.985 29 L HN 0.398 nan 8.230 nan 0.000 0.451 30 G N -0.895 107.905 108.800 0.001 0.000 2.184 30 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.206 30 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.206 30 G C 0.049 174.863 174.900 -0.143 0.000 0.995 30 G CA -0.689 44.350 45.100 -0.102 0.000 0.651 30 G HN 0.102 nan 8.290 nan 0.000 0.511 31 F N 1.411 121.335 119.950 -0.044 0.000 2.371 31 F HA 0.565 5.090 4.527 -0.003 0.000 0.329 31 F C 1.007 176.771 175.800 -0.059 0.000 1.107 31 F CA -0.348 57.614 58.000 -0.063 0.000 1.137 31 F CB 0.807 39.745 39.000 -0.103 0.000 1.214 31 F HN -0.008 nan 8.300 nan 0.000 0.536 32 E N 1.291 121.582 120.200 0.151 0.000 2.146 32 E HA 0.398 4.746 4.350 -0.003 0.000 0.282 32 E C -1.225 175.403 176.600 0.047 0.000 0.989 32 E CA -0.571 55.870 56.400 0.067 0.000 0.799 32 E CB 1.687 31.408 29.700 0.035 0.000 1.088 32 E HN 0.231 nan 8.360 nan 0.000 0.397 33 V N 5.567 125.485 119.914 0.006 0.000 2.370 33 V HA 0.377 4.495 4.120 -0.003 0.000 0.283 33 V C -0.003 176.070 176.094 -0.035 0.000 1.023 33 V CA -0.547 61.723 62.300 -0.050 0.000 0.857 33 V CB 0.867 32.647 31.823 -0.072 0.000 0.985 33 V HN 0.575 nan 8.190 nan 0.000 0.443 34 I N 5.143 125.687 120.570 -0.043 0.000 2.406 34 I HA 0.578 4.746 4.170 -0.003 0.000 0.290 34 I C -0.677 175.428 176.117 -0.021 0.000 0.999 34 I CA -0.772 60.515 61.300 -0.023 0.000 1.124 34 I CB 2.079 40.071 38.000 -0.014 0.000 1.289 34 I HN 0.282 nan 8.210 nan 0.000 0.441 35 V N 5.048 124.957 119.914 -0.008 0.000 2.604 35 V HA 0.290 4.408 4.120 -0.003 0.000 0.305 35 V C 0.038 176.135 176.094 0.005 0.000 1.043 35 V CA -0.816 61.485 62.300 0.002 0.000 0.888 35 V CB 1.905 33.732 31.823 0.007 0.000 0.995 35 V HN 0.754 nan 8.190 nan 0.000 0.429 36 E N 2.911 123.116 120.200 0.008 0.000 2.392 36 E HA 0.097 4.445 4.350 -0.003 0.000 0.264 36 E C 0.129 176.732 176.600 0.005 0.000 1.024 36 E CA -0.375 56.029 56.400 0.007 0.000 0.903 36 E CB 0.738 30.443 29.700 0.008 0.000 0.963 36 E HN 0.733 nan 8.360 nan 0.000 0.432 37 Q N 2.950 122.752 119.800 0.003 0.000 2.320 37 Q HA -0.054 4.284 4.340 -0.003 0.000 0.311 37 Q C 0.619 176.620 176.000 0.001 0.000 1.083 37 Q CA 1.125 56.930 55.803 0.002 0.000 1.001 37 Q CB -0.073 28.666 28.738 0.001 0.000 1.074 37 Q HN 0.901 nan 8.270 nan 0.000 0.379 38 G N 2.776 111.576 108.800 0.001 0.000 2.166 38 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.260 38 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.260 38 G C 0.716 175.614 174.900 -0.003 0.000 0.986 38 G CA 0.557 45.656 45.100 -0.002 0.000 0.683 38 G HN 0.976 nan 8.290 nan 0.000 0.527 39 A N -0.215 122.605 122.820 0.000 0.000 1.972 39 A HA 0.348 4.666 4.320 -0.003 0.000 0.219 39 A C 2.470 180.051 177.584 -0.004 0.000 1.169 39 A CA 2.236 54.273 52.037 -0.001 0.000 0.635 39 A CB -0.385 18.619 19.000 0.007 0.000 0.810 39 A HN 1.606 nan 8.150 nan 0.000 0.446 40 G N -1.345 107.455 108.800 0.000 0.000 3.233 40 G HA2 0.294 4.252 3.960 -0.003 0.000 0.234 40 G HA3 0.294 4.252 3.960 -0.003 0.000 0.234 40 G C 1.046 175.942 174.900 -0.005 0.000 1.137 40 G CA 0.666 45.765 45.100 -0.001 0.000 0.763 40 G HN 0.217 nan 8.290 nan 0.000 0.549 41 V N 1.496 121.406 119.914 -0.007 0.000 2.343 41 V HA -0.107 4.011 4.120 -0.003 0.000 0.247 41 V C 3.027 179.113 176.094 -0.013 0.000 1.051 41 V CA 2.196 64.490 62.300 -0.009 0.000 1.036 41 V CB -0.776 31.042 31.823 -0.009 0.000 0.654 41 V HN 0.386 nan 8.190 nan 0.000 0.451 42 G N -0.569 108.220 108.800 -0.018 0.000 2.470 42 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.220 42 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.220 42 G C 1.281 176.167 174.900 -0.024 0.000 1.121 42 G CA 0.798 45.883 45.100 -0.025 0.000 0.766 42 G HN 0.658 nan 8.290 nan 0.000 0.553 43 A N -0.445 122.364 122.820 -0.019 0.000 2.460 43 A HA 0.556 4.874 4.320 -0.003 0.000 0.258 43 A C 1.388 178.967 177.584 -0.008 0.000 1.300 43 A CA 0.883 52.911 52.037 -0.015 0.000 0.913 43 A CB -0.046 18.946 19.000 -0.013 0.000 1.031 43 A HN 0.586 nan 8.150 nan 0.000 0.512 44 S N -1.174 114.521 115.700 -0.008 0.000 3.561 44 S HA -0.153 4.315 4.470 -0.003 0.000 0.318 44 S C -0.016 174.584 174.600 -0.000 0.000 1.181 44 S CA 1.090 59.287 58.200 -0.005 0.000 0.916 44 S CB -1.989 61.208 63.200 -0.005 0.000 0.966 44 S HN 0.612 nan 8.310 nan 0.000 0.550 45 I N 2.421 122.992 120.570 0.002 0.000 2.354 45 I HA 0.273 4.441 4.170 -0.003 0.000 0.286 45 I C 0.906 177.026 176.117 0.005 0.000 1.007 45 I CA -0.390 60.914 61.300 0.006 0.000 1.167 45 I CB 1.509 39.516 38.000 0.012 0.000 1.320 45 I HN 0.253 nan 8.210 nan 0.000 0.458 46 T N 0.034 114.592 114.554 0.005 0.000 2.874 46 T HA 0.195 4.543 4.350 -0.003 0.000 0.281 46 T C 0.754 175.457 174.700 0.006 0.000 0.994 46 T CA -0.688 61.415 62.100 0.004 0.000 1.015 46 T CB 1.530 70.400 68.868 0.003 0.000 1.028 46 T HN 0.400 nan 8.240 nan 0.000 0.523 47 D N 0.487 120.889 120.400 0.004 0.000 2.144 47 D HA -0.082 4.556 4.640 -0.003 0.000 0.199 47 D C 1.617 177.920 176.300 0.005 0.000 0.984 47 D CA 1.090 55.092 54.000 0.005 0.000 0.834 47 D CB -0.259 40.543 40.800 0.003 0.000 0.955 47 D HN 0.587 nan 8.370 nan 0.000 0.465 48 D N 0.295 120.698 120.400 0.005 0.000 2.144 48 D HA -0.071 4.567 4.640 -0.003 0.000 0.199 48 D C 2.010 178.314 176.300 0.006 0.000 0.984 48 D CA 1.150 55.153 54.000 0.005 0.000 0.834 48 D CB -0.224 40.578 40.800 0.004 0.000 0.955 48 D HN 0.144 nan 8.370 nan 0.000 0.465 49 A N 0.488 123.312 122.820 0.007 0.000 1.898 49 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 49 A C 2.380 179.970 177.584 0.011 0.000 1.181 49 A CA 0.821 52.863 52.037 0.009 0.000 0.620 49 A CB -0.685 18.321 19.000 0.009 0.000 0.819 49 A HN 0.201 nan 8.150 nan 0.000 0.442 50 L N -0.912 120.318 121.223 0.011 0.000 2.056 50 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 50 L C 2.795 179.670 176.870 0.009 0.000 1.078 50 L CA 1.717 56.564 54.840 0.012 0.000 0.749 50 L CB -0.945 41.121 42.059 0.012 0.000 0.901 50 L HN 0.317 nan 8.230 nan 0.000 0.433 51 T N 0.018 114.576 114.554 0.007 0.000 2.684 51 T HA -0.208 4.140 4.350 -0.003 0.000 0.267 51 T C 2.002 176.706 174.700 0.007 0.000 1.036 51 T CA 1.431 63.535 62.100 0.006 0.000 1.148 51 T CB -0.270 68.601 68.868 0.005 0.000 0.863 51 T HN 0.454 nan 8.240 nan 0.000 0.436 52 A N 1.214 124.039 122.820 0.007 0.000 1.978 52 A HA 0.134 4.452 4.320 -0.003 0.000 0.220 52 A C 2.463 180.053 177.584 0.010 0.000 1.170 52 A CA 1.747 53.789 52.037 0.008 0.000 0.636 52 A CB -0.805 18.199 19.000 0.008 0.000 0.810 52 A HN 0.521 nan 8.150 nan 0.000 0.448 53 A N -2.282 120.544 122.820 0.011 0.000 2.208 53 A HA 0.412 4.730 4.320 -0.003 0.000 0.209 53 A C 1.698 179.290 177.584 0.013 0.000 1.161 53 A CA 1.354 53.399 52.037 0.014 0.000 0.782 53 A CB -0.552 18.458 19.000 0.017 0.000 0.816 53 A HN 1.793 nan 8.150 nan 0.000 0.477 54 G N -2.735 106.071 108.800 0.010 0.000 2.205 54 G HA2 0.234 4.192 3.960 -0.003 0.000 0.180 54 G HA3 0.234 4.192 3.960 -0.003 0.000 0.180 54 G C 0.304 175.208 174.900 0.007 0.000 1.004 54 G CA 0.056 45.162 45.100 0.010 0.000 0.670 54 G HN 1.349 nan 8.290 nan 0.000 0.496 55 A N -0.059 122.763 122.820 0.003 0.000 2.271 55 A HA 0.847 5.165 4.320 -0.003 0.000 0.288 55 A C 0.462 178.046 177.584 0.000 0.000 1.094 55 A CA 0.605 52.640 52.037 -0.002 0.000 0.828 55 A CB 0.823 19.820 19.000 -0.005 0.000 1.091 55 A HN 0.576 nan 8.150 nan 0.000 0.493 56 T N 1.660 116.213 114.554 -0.002 0.000 2.902 56 T HA 0.511 4.859 4.350 -0.003 0.000 0.283 56 T C -0.229 174.470 174.700 -0.001 0.000 1.009 56 T CA -0.162 61.938 62.100 -0.000 0.000 1.051 56 T CB 0.593 69.461 68.868 -0.000 0.000 0.999 56 T HN 0.366 nan 8.240 nan 0.000 0.474 57 I N 2.458 123.028 120.570 0.001 0.000 2.354 57 I HA 0.539 4.707 4.170 -0.003 0.000 0.292 57 I C 0.452 176.570 176.117 0.002 0.000 0.989 57 I CA -1.079 60.222 61.300 0.001 0.000 1.188 57 I CB 0.872 38.874 38.000 0.002 0.000 1.342 57 I HN 0.659 nan 8.210 nan 0.000 0.457 58 A N 4.225 127.046 122.820 0.002 0.000 2.306 58 A HA 0.521 4.839 4.320 -0.003 0.000 0.314 58 A C 0.952 178.537 177.584 0.003 0.000 1.164 58 A CA -0.281 51.758 52.037 0.002 0.000 0.822 58 A CB 0.769 19.771 19.000 0.003 0.000 1.130 58 A HN 0.805 nan 8.150 nan 0.000 0.496 59 S N 0.734 116.436 115.700 0.003 0.000 2.461 59 S HA 0.078 4.546 4.470 -0.003 0.000 0.228 59 S C 0.864 175.466 174.600 0.002 0.000 1.005 59 S CA 1.035 59.236 58.200 0.002 0.000 0.942 59 S CB -0.555 62.646 63.200 0.002 0.000 0.776 59 S HN 1.385 nan 8.310 nan 0.000 0.514 60 T N -3.223 111.333 114.554 0.003 0.000 2.865 60 T HA 0.825 5.173 4.350 -0.003 0.000 0.294 60 T C 1.001 175.704 174.700 0.005 0.000 1.119 60 T CA -0.399 61.703 62.100 0.003 0.000 1.007 60 T CB 1.390 70.260 68.868 0.003 0.000 1.225 60 T HN 0.085 nan 8.240 nan 0.000 0.515 61 A N 1.010 123.833 122.820 0.005 0.000 1.858 61 A HA 0.254 4.572 4.320 -0.003 0.000 0.216 61 A C 2.597 180.187 177.584 0.010 0.000 1.190 61 A CA 2.094 54.136 52.037 0.008 0.000 0.617 61 A CB -1.585 17.419 19.000 0.007 0.000 0.827 61 A HN 1.416 nan 8.150 nan 0.000 0.443 62 A N -0.801 122.024 122.820 0.008 0.000 1.908 62 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 62 A C 2.138 179.727 177.584 0.009 0.000 1.181 62 A CA 1.849 53.891 52.037 0.009 0.000 0.627 62 A CB -0.614 18.390 19.000 0.007 0.000 0.818 62 A HN 0.679 nan 8.150 nan 0.000 0.445 63 Q N -0.912 118.893 119.800 0.007 0.000 2.119 63 Q HA -0.022 4.316 4.340 -0.003 0.000 0.201 63 Q C 2.446 178.450 176.000 0.007 0.000 0.972 63 Q CA 1.121 56.928 55.803 0.006 0.000 0.847 63 Q CB -0.355 28.386 28.738 0.005 0.000 0.903 63 Q HN 0.692 nan 8.270 nan 0.000 0.433 64 A N 0.529 123.353 122.820 0.008 0.000 1.902 64 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 64 A C 1.835 179.425 177.584 0.010 0.000 1.181 64 A CA 1.301 53.343 52.037 0.007 0.000 0.623 64 A CB -0.290 18.716 19.000 0.009 0.000 0.818 64 A HN 0.236 nan 8.150 nan 0.000 0.443 65 L N 0.437 121.669 121.223 0.014 0.000 2.375 65 L HA -0.014 4.324 4.340 -0.003 0.000 0.215 65 L C 2.761 179.642 176.870 0.018 0.000 1.108 65 L CA 1.673 56.525 54.840 0.019 0.000 0.830 65 L CB -0.737 41.336 42.059 0.024 0.000 0.959 65 L HN 0.581 nan 8.230 nan 0.000 0.457 66 S N -0.140 115.569 115.700 0.015 0.000 2.372 66 S HA -0.309 4.159 4.470 -0.003 0.000 0.227 66 S C 1.602 176.211 174.600 0.015 0.000 1.044 66 S CA 1.539 59.747 58.200 0.014 0.000 1.050 66 S CB -0.491 62.715 63.200 0.011 0.000 0.901 66 S HN 0.608 nan 8.310 nan 0.000 0.447 67 Q N 0.981 120.790 119.800 0.014 0.000 2.188 67 Q HA 0.565 4.903 4.340 -0.003 0.000 0.212 67 Q C -0.001 176.011 176.000 0.020 0.000 0.846 67 Q CA -0.026 55.786 55.803 0.016 0.000 0.989 67 Q CB 0.788 29.533 28.738 0.012 0.000 1.114 67 Q HN 0.683 nan 8.270 nan 0.000 0.488 68 A N 0.796 123.630 122.820 0.022 0.000 2.409 68 A HA 0.083 4.401 4.320 -0.003 0.000 0.267 68 A C 0.310 177.918 177.584 0.041 0.000 1.127 68 A CA -0.306 51.747 52.037 0.026 0.000 0.795 68 A CB 0.371 19.383 19.000 0.020 0.000 1.061 68 A HN 0.188 nan 8.150 nan 0.000 0.502 69 D N 1.090 121.521 120.400 0.052 0.000 2.213 69 D HA 0.036 4.674 4.640 -0.003 0.000 0.205 69 D C -0.018 176.338 176.300 0.093 0.000 0.961 69 D CA 1.354 55.397 54.000 0.071 0.000 0.853 69 D CB 0.319 41.167 40.800 0.080 0.000 0.967 69 D HN 0.271 nan 8.370 nan 0.000 0.496 70 V N 1.728 121.689 119.914 0.079 0.000 2.577 70 V HA 0.260 4.378 4.120 -0.003 0.000 0.303 70 V C -0.154 175.957 176.094 0.029 0.000 1.042 70 V CA -0.761 61.587 62.300 0.081 0.000 0.872 70 V CB 2.638 34.484 31.823 0.039 0.000 0.998 70 V HN -0.255 nan 8.190 nan 0.000 0.423 71 V N 3.793 123.783 119.914 0.127 0.000 2.417 71 V HA 0.523 4.641 4.120 -0.003 0.000 0.291 71 V C -1.030 175.268 176.094 0.339 0.000 1.024 71 V CA -0.561 61.826 62.300 0.146 0.000 0.861 71 V CB 1.897 33.795 31.823 0.125 0.000 0.985 71 V HN 0.816 nan 8.190 nan 0.000 0.436 72 W N 5.102 126.435 121.300 0.055 0.000 2.529 72 W HA 0.758 5.415 4.660 -0.004 0.000 0.321 72 W C 0.052 176.615 176.519 0.072 0.000 1.047 72 W CA -1.275 56.117 57.345 0.077 0.000 1.216 72 W CB 1.672 31.172 29.460 0.066 0.000 1.357 72 W HN 0.619 nan 8.180 nan 0.000 0.489 73 K N 0.167 120.735 120.400 0.279 0.000 2.548 73 K HA 0.657 4.975 4.320 -0.003 0.000 0.282 73 K C -0.768 175.879 176.600 0.077 0.000 1.006 73 K CA -0.735 55.636 56.287 0.141 0.000 0.892 73 K CB 1.554 34.109 32.500 0.093 0.000 1.499 73 K HN 0.078 nan 8.250 nan 0.000 0.433 74 V N 0.140 119.980 119.914 -0.124 0.000 2.326 74 V HA -0.043 4.075 4.120 -0.003 0.000 0.237 74 V C 0.876 176.905 176.094 -0.108 0.000 1.044 74 V CA 0.898 62.954 62.300 -0.406 0.000 1.035 74 V CB -0.428 31.042 31.823 -0.588 0.000 0.675 74 V HN 0.652 nan 8.190 nan 0.000 0.470 75 Q N 0.718 120.459 119.800 -0.098 0.000 2.212 75 Q HA 0.339 4.677 4.340 -0.003 0.000 0.238 75 Q C -0.003 175.995 176.000 -0.003 0.000 0.955 75 Q CA -0.668 55.102 55.803 -0.056 0.000 0.906 75 Q CB 0.995 29.675 28.738 -0.097 0.000 1.215 75 Q HN 0.537 nan 8.270 nan 0.000 0.478 76 R N 0.882 121.382 120.500 0.000 0.000 2.679 76 R HA 0.187 4.525 4.340 -0.003 0.000 0.268 76 R C -2.308 173.995 176.300 0.006 0.000 1.044 76 R CA -1.215 54.896 56.100 0.019 0.000 1.105 76 R CB -0.556 29.752 30.300 0.013 0.000 0.989 76 R HN 0.251 nan 8.270 nan 0.000 0.447 80 A N 0.343 123.162 122.820 -0.001 0.000 1.940 80 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 80 A C 2.065 179.648 177.584 -0.002 0.000 1.176 80 A CA 2.600 54.636 52.037 -0.001 0.000 0.631 80 A CB -1.264 17.736 19.000 -0.000 0.000 0.814 80 A HN 1.024 nan 8.150 nan 0.000 0.446 81 E N 0.507 120.705 120.200 -0.003 0.000 2.209 81 E HA -0.176 4.172 4.350 -0.003 0.000 0.196 81 E C 1.589 178.186 176.600 -0.005 0.000 0.993 81 E CA 1.676 58.074 56.400 -0.004 0.000 0.819 81 E CB -0.271 29.426 29.700 -0.004 0.000 0.745 81 E HN 0.750 nan 8.360 nan 0.000 0.477 82 E N -1.684 118.512 120.200 -0.006 0.000 2.489 82 E HA 0.168 4.516 4.350 -0.003 0.000 0.193 82 E C 1.013 177.609 176.600 -0.007 0.000 1.057 82 E CA 0.357 56.752 56.400 -0.007 0.000 0.866 82 E CB 0.420 30.114 29.700 -0.009 0.000 0.916 82 E HN 0.401 nan 8.360 nan 0.000 0.500 83 G N 1.141 109.938 108.800 -0.005 0.000 2.213 83 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.226 83 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.226 83 G C 0.416 175.313 174.900 -0.004 0.000 0.992 83 G CA 0.207 45.305 45.100 -0.004 0.000 0.632 83 G HN 0.204 nan 8.290 nan 0.000 0.511 84 T N 1.096 115.648 114.554 -0.004 0.000 2.985 84 T HA 0.444 4.792 4.350 -0.003 0.000 0.315 84 T C -1.454 173.245 174.700 -0.001 0.000 1.001 84 T CA -0.431 61.667 62.100 -0.003 0.000 1.016 84 T CB 1.852 70.717 68.868 -0.004 0.000 0.993 84 T HN 0.126 nan 8.240 nan 0.000 0.454 85 D N 2.577 122.977 120.400 0.001 0.000 2.470 85 D HA 0.131 4.769 4.640 -0.003 0.000 0.226 85 D C 1.052 177.355 176.300 0.005 0.000 1.196 85 D CA -0.171 53.831 54.000 0.002 0.000 0.979 85 D CB 0.581 41.383 40.800 0.003 0.000 1.059 85 D HN 0.542 nan 8.370 nan 0.000 0.515 86 E N 1.241 121.444 120.200 0.006 0.000 2.216 86 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 86 E C 1.998 178.607 176.600 0.014 0.000 0.988 86 E CA 0.411 56.817 56.400 0.010 0.000 0.834 86 E CB 0.412 30.117 29.700 0.010 0.000 0.772 86 E HN 0.409 nan 8.360 nan 0.000 0.479 87 V N 0.060 119.982 119.914 0.012 0.000 2.626 87 V HA -0.076 4.042 4.120 -0.003 0.000 0.252 87 V C 2.035 178.137 176.094 0.014 0.000 1.067 87 V CA 1.746 64.055 62.300 0.015 0.000 1.081 87 V CB -0.171 31.660 31.823 0.013 0.000 0.686 87 V HN 0.204 nan 8.190 nan 0.000 0.468 88 A N -0.066 122.761 122.820 0.011 0.000 2.121 88 A HA 0.029 4.347 4.320 -0.003 0.000 0.218 88 A C 1.955 179.547 177.584 0.013 0.000 1.154 88 A CA 1.650 53.694 52.037 0.011 0.000 0.679 88 A CB -0.518 18.486 19.000 0.008 0.000 0.795 88 A HN 0.543 nan 8.150 nan 0.000 0.458 89 L N -0.233 120.999 121.223 0.014 0.000 2.313 89 L HA 0.170 4.508 4.340 -0.003 0.000 0.214 89 L C 0.785 177.668 176.870 0.021 0.000 1.119 89 L CA 0.692 55.541 54.840 0.016 0.000 0.809 89 L CB -0.510 41.558 42.059 0.016 0.000 0.933 89 L HN 0.318 nan 8.230 nan 0.000 0.449 90 I N 0.489 121.074 120.570 0.024 0.000 2.471 90 I HA 0.009 4.177 4.170 -0.003 0.000 0.286 90 I C 0.880 177.013 176.117 0.027 0.000 1.079 90 I CA -0.265 61.054 61.300 0.031 0.000 1.398 90 I CB 0.394 38.416 38.000 0.037 0.000 1.403 90 I HN 0.048 nan 8.210 nan 0.000 0.530 91 K N 6.904 127.322 120.400 0.029 0.000 2.489 91 K HA -0.026 4.292 4.320 -0.003 0.000 0.278 91 K C 0.388 177.004 176.600 0.025 0.000 1.000 91 K CA -0.188 56.114 56.287 0.025 0.000 1.012 91 K CB 0.530 33.046 32.500 0.027 0.000 0.903 91 K HN 0.608 nan 8.250 nan 0.000 0.485 92 E N 2.992 123.204 120.200 0.020 0.000 2.465 92 E HA -0.059 4.289 4.350 -0.003 0.000 0.260 92 E C 0.497 177.109 176.600 0.021 0.000 0.980 92 E CA 1.019 57.429 56.400 0.018 0.000 0.927 92 E CB 0.031 29.739 29.700 0.014 0.000 0.934 92 E HN 0.885 nan 8.360 nan 0.000 0.459 93 G N 2.438 111.250 108.800 0.021 0.000 2.179 93 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.260 93 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.260 93 G C 0.334 175.257 174.900 0.038 0.000 0.977 93 G CA 0.198 45.313 45.100 0.025 0.000 0.641 93 G HN 0.884 nan 8.290 nan 0.000 0.533 94 A N -0.778 122.069 122.820 0.044 0.000 2.280 94 A HA 0.770 5.088 4.320 -0.003 0.000 0.268 94 A C 0.521 178.154 177.584 0.082 0.000 1.111 94 A CA 0.384 52.459 52.037 0.064 0.000 0.814 94 A CB 0.926 19.964 19.000 0.063 0.000 1.093 94 A HN 1.129 nan 8.150 nan 0.000 0.498 95 V N 0.593 120.582 119.914 0.125 0.000 2.427 95 V HA 0.472 4.590 4.120 -0.003 0.000 0.286 95 V C -0.061 176.156 176.094 0.204 0.000 1.034 95 V CA -0.228 62.182 62.300 0.183 0.000 0.893 95 V CB 0.980 32.973 31.823 0.284 0.000 0.982 95 V HN 0.821 nan 8.190 nan 0.000 0.452 99 H N 1.661 120.834 119.070 0.172 0.000 3.067 99 H HA 0.372 4.927 4.556 -0.002 0.000 0.265 99 H C 0.536 175.886 175.328 0.036 0.000 1.234 99 H CA 0.047 56.155 56.048 0.099 0.000 1.452 99 H CB 0.641 30.497 29.762 0.157 0.000 1.527 99 H HN 0.716 nan 8.280 nan 0.000 0.486 100 L N 3.429 124.790 121.223 0.229 0.000 2.307 100 L HA 0.082 4.420 4.340 -0.003 0.000 0.211 100 L C 1.168 178.109 176.870 0.119 0.000 1.099 100 L CA 0.976 55.890 54.840 0.122 0.000 0.816 100 L CB 0.027 42.111 42.059 0.041 0.000 0.952 100 L HN 0.953 nan 8.230 nan 0.000 0.455 101 G N -0.068 108.858 108.800 0.210 0.000 2.295 101 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.287 101 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.287 101 G C 0.981 175.895 174.900 0.024 0.000 1.055 101 G CA 0.516 45.687 45.100 0.119 0.000 0.922 101 G HN 0.534 nan 8.290 nan 0.000 0.503 102 A N -0.844 121.968 122.820 -0.014 0.000 2.019 102 A HA 0.196 4.514 4.320 -0.003 0.000 0.219 102 A C 2.312 179.846 177.584 -0.084 0.000 1.164 102 A CA 1.630 53.630 52.037 -0.062 0.000 0.644 102 A CB -0.126 18.808 19.000 -0.111 0.000 0.805 102 A HN 0.859 nan 8.150 nan 0.000 0.449 103 L N -1.586 119.582 121.223 -0.092 0.000 2.558 103 L HA 0.053 4.391 4.340 -0.003 0.000 0.225 103 L C 1.614 178.466 176.870 -0.030 0.000 1.128 103 L CA 0.917 55.712 54.840 -0.076 0.000 0.868 103 L CB -0.060 41.944 42.059 -0.091 0.000 1.006 103 L HN 0.245 nan 8.230 nan 0.000 0.454 104 T N -1.282 113.258 114.554 -0.023 0.000 3.043 104 T HA 0.184 4.532 4.350 -0.003 0.000 0.272 104 T C 0.640 175.334 174.700 -0.011 0.000 0.990 104 T CA -0.038 62.055 62.100 -0.013 0.000 0.897 104 T CB 0.206 69.068 68.868 -0.010 0.000 1.111 104 T HN 0.148 nan 8.240 nan 0.000 0.529 105 N N 1.737 120.430 118.700 -0.012 0.000 2.844 105 N HA 0.255 4.993 4.740 -0.003 0.000 0.268 105 N C 0.850 176.354 175.510 -0.009 0.000 1.574 105 N CA -0.189 52.855 53.050 -0.010 0.000 0.838 105 N CB 1.137 39.619 38.487 -0.009 0.000 1.177 105 N HN 0.148 nan 8.380 nan 0.000 0.495 106 R N 1.358 121.855 120.500 -0.006 0.000 2.096 106 R HA -0.105 4.233 4.340 -0.003 0.000 0.240 106 R C -0.789 175.509 176.300 -0.003 0.000 1.139 106 R CA 1.844 57.943 56.100 -0.003 0.000 0.952 106 R CB -0.584 29.716 30.300 0.000 0.000 0.854 106 R HN 0.218 nan 8.270 nan 0.000 0.436 107 P HA -0.188 nan 4.420 nan 0.000 0.215 107 P C 1.451 178.749 177.300 -0.003 0.000 1.157 107 P CA 1.096 64.194 63.100 -0.003 0.000 0.874 107 P CB -0.075 31.622 31.700 -0.004 0.000 0.790 108 V N -0.540 119.372 119.914 -0.004 0.000 2.427 108 V HA -0.173 3.945 4.120 -0.003 0.000 0.248 108 V C 2.165 178.258 176.094 -0.003 0.000 1.051 108 V CA 1.685 63.984 62.300 -0.002 0.000 1.048 108 V CB -0.864 30.959 31.823 -0.001 0.000 0.666 108 V HN -0.107 nan 8.190 nan 0.000 0.456 109 V N 0.301 120.212 119.914 -0.006 0.000 2.343 109 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 109 V C 2.433 178.523 176.094 -0.006 0.000 1.051 109 V CA 2.459 64.754 62.300 -0.009 0.000 1.036 109 V CB -0.780 31.036 31.823 -0.012 0.000 0.654 109 V HN 0.653 nan 8.190 nan 0.000 0.451 110 E N 0.514 120.712 120.200 -0.003 0.000 2.085 110 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 110 E C 2.347 178.946 176.600 -0.001 0.000 0.994 110 E CA 1.376 57.775 56.400 -0.001 0.000 0.801 110 E CB -0.391 29.308 29.700 -0.000 0.000 0.743 110 E HN 0.605 nan 8.360 nan 0.000 0.453 111 A N 1.343 124.163 122.820 -0.001 0.000 1.877 111 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 111 A C 2.236 179.821 177.584 0.002 0.000 1.186 111 A CA 1.173 53.211 52.037 0.001 0.000 0.620 111 A CB -0.718 18.283 19.000 0.002 0.000 0.822 111 A HN 0.129 nan 8.150 nan 0.000 0.443 112 L N -0.754 120.469 121.223 0.000 0.000 2.046 112 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 112 L C 2.794 179.661 176.870 -0.004 0.000 1.077 112 L CA 1.796 56.636 54.840 -0.000 0.000 0.747 112 L CB -0.913 41.143 42.059 -0.004 0.000 0.896 112 L HN 0.353 nan 8.230 nan 0.000 0.432 113 T N -0.540 114.010 114.554 -0.006 0.000 2.788 113 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 113 T C 1.865 176.564 174.700 -0.002 0.000 1.044 113 T CA 1.183 63.279 62.100 -0.007 0.000 1.139 113 T CB -0.109 68.755 68.868 -0.006 0.000 0.867 113 T HN 0.295 nan 8.240 nan 0.000 0.454 114 K N 0.765 121.165 120.400 -0.000 0.000 2.147 114 K HA -0.010 4.308 4.320 -0.003 0.000 0.205 114 K C 2.113 178.714 176.600 0.003 0.000 1.049 114 K CA 0.917 57.205 56.287 0.002 0.000 0.936 114 K CB -0.075 32.426 32.500 0.002 0.000 0.722 114 K HN 0.248 nan 8.250 nan 0.000 0.446 115 R N 0.822 121.324 120.500 0.004 0.000 2.334 115 R HA 0.096 4.434 4.340 -0.003 0.000 0.220 115 R C -0.235 176.069 176.300 0.006 0.000 0.917 115 R CA 0.032 56.136 56.100 0.007 0.000 1.073 115 R CB 0.170 30.476 30.300 0.009 0.000 1.056 115 R HN 0.084 nan 8.270 nan 0.000 0.506 116 K N 0.775 121.177 120.400 0.002 0.000 3.096 116 K HA -0.189 4.129 4.320 -0.003 0.000 0.266 116 K C -0.480 176.120 176.600 0.001 0.000 1.043 116 K CA 0.699 56.986 56.287 0.001 0.000 0.758 116 K CB -1.571 30.932 32.500 0.005 0.000 1.260 116 K HN 0.304 nan 8.250 nan 0.000 0.481 117 I N 0.916 121.484 120.570 -0.003 0.000 2.440 117 I HA 0.048 4.216 4.170 -0.003 0.000 0.294 117 I C 0.897 176.995 176.117 -0.031 0.000 0.995 117 I CA -0.260 61.039 61.300 -0.001 0.000 1.306 117 I CB 1.500 39.505 38.000 0.009 0.000 1.407 117 I HN -0.043 nan 8.210 nan 0.000 0.501 118 T N 6.063 120.594 114.554 -0.039 0.000 2.727 118 T HA 0.482 4.830 4.350 -0.003 0.000 0.298 118 T C -0.018 174.556 174.700 -0.210 0.000 0.942 118 T CA -0.462 61.553 62.100 -0.141 0.000 0.997 118 T CB 0.581 69.378 68.868 -0.118 0.000 0.917 118 T HN 0.645 nan 8.240 nan 0.000 0.487 119 A N 4.102 126.762 122.820 -0.267 0.000 2.303 119 A HA 0.660 4.978 4.320 -0.003 0.000 0.320 119 A C -1.061 176.323 177.584 -0.333 0.000 1.192 119 A CA -0.692 51.229 52.037 -0.193 0.000 0.821 119 A CB 0.484 19.436 19.000 -0.081 0.000 1.188 119 A HN 0.856 nan 8.150 nan 0.000 0.492 120 Y N 2.097 122.415 120.300 0.030 0.000 2.417 120 Y HA 0.498 5.046 4.550 -0.003 0.000 0.336 120 Y C 0.897 176.727 175.900 -0.117 0.000 0.961 120 Y CA -0.017 58.067 58.100 -0.027 0.000 1.215 120 Y CB 1.389 39.857 38.460 0.014 0.000 1.120 120 Y HN 0.863 nan 8.280 nan 0.000 0.499 127 R N 1.838 122.357 120.500 0.032 0.000 4.556 127 R HA 0.298 4.636 4.340 -0.003 0.000 0.197 127 R C 0.436 176.733 176.300 -0.006 0.000 1.791 127 R CA 0.028 56.132 56.100 0.007 0.000 1.526 127 R CB -0.750 29.553 30.300 0.004 0.000 1.410 127 R HN 0.495 nan 8.270 nan 0.000 0.826 128 I N -3.045 117.525 120.570 -0.000 0.000 2.493 128 I HA 0.261 4.429 4.170 -0.003 0.000 0.298 128 I C 1.488 177.600 176.117 -0.008 0.000 0.998 128 I CA -0.659 60.641 61.300 -0.001 0.000 1.137 128 I CB 2.135 40.141 38.000 0.011 0.000 1.310 128 I HN -0.057 nan 8.210 nan 0.000 0.445 129 S N 4.862 120.555 115.700 -0.012 0.000 2.387 129 S HA -0.250 4.217 4.470 -0.003 0.000 0.230 129 S C 1.883 176.477 174.600 -0.010 0.000 1.035 129 S CA 2.038 60.229 58.200 -0.015 0.000 1.014 129 S CB -0.382 62.809 63.200 -0.015 0.000 0.836 129 S HN 0.910 nan 8.310 nan 0.000 0.466 130 R N 0.364 120.861 120.500 -0.004 0.000 2.307 130 R HA 0.300 4.638 4.340 -0.003 0.000 0.199 130 R C 1.824 178.127 176.300 0.005 0.000 1.000 130 R CA 0.991 57.090 56.100 -0.001 0.000 1.023 130 R CB -0.421 29.880 30.300 0.000 0.000 0.908 130 R HN 0.385 nan 8.270 nan 0.000 0.473 131 A N 1.656 124.480 122.820 0.006 0.000 2.308 131 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 131 A C 1.981 179.558 177.584 -0.010 0.000 1.216 131 A CA 0.078 52.122 52.037 0.012 0.000 0.864 131 A CB -0.134 18.878 19.000 0.020 0.000 0.902 131 A HN 0.593 nan 8.150 nan 0.000 0.499 132 Q N 1.048 120.838 119.800 -0.017 0.000 2.118 132 Q HA -0.192 4.146 4.340 -0.003 0.000 0.211 132 Q C 1.476 177.456 176.000 -0.033 0.000 0.998 132 Q CA 1.659 57.445 55.803 -0.027 0.000 0.872 132 Q CB -1.037 27.688 28.738 -0.023 0.000 0.925 132 Q HN 0.622 nan 8.270 nan 0.000 0.414 136 I N 0.948 121.356 120.570 -0.271 0.000 2.394 136 I HA -0.044 4.124 4.170 -0.003 0.000 0.251 136 I C 1.470 177.534 176.117 -0.089 0.000 1.136 136 I CA 0.498 61.634 61.300 -0.274 0.000 1.425 136 I CB -0.191 37.512 38.000 -0.495 0.000 1.079 136 I HN 0.378 nan 8.210 nan 0.000 0.425 137 L N 1.593 122.767 121.223 -0.081 0.000 2.042 137 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 137 L C 3.014 179.901 176.870 0.028 0.000 1.076 137 L CA 2.005 56.846 54.840 0.001 0.000 0.749 137 L CB -0.721 41.342 42.059 0.007 0.000 0.893 137 L HN 0.558 nan 8.230 nan 0.000 0.432 138 S N -1.078 114.624 115.700 0.003 0.000 2.425 138 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 138 S C 2.181 176.789 174.600 0.014 0.000 1.024 138 S CA 0.727 58.936 58.200 0.014 0.000 0.951 138 S CB -0.306 62.893 63.200 -0.001 0.000 0.796 138 S HN 0.502 nan 8.310 nan 0.000 0.498 139 S N 1.817 117.515 115.700 -0.004 0.000 2.368 139 S HA -0.131 4.337 4.470 -0.003 0.000 0.225 139 S C 2.020 176.648 174.600 0.047 0.000 1.030 139 S CA 0.856 59.061 58.200 0.009 0.000 0.999 139 S CB -0.623 62.568 63.200 -0.015 0.000 0.844 139 S HN 0.507 nan 8.310 nan 0.000 0.459 140 Q N 1.177 121.023 119.800 0.076 0.000 2.137 140 Q HA 0.155 4.493 4.340 -0.003 0.000 0.198 140 Q C 2.539 178.591 176.000 0.088 0.000 0.960 140 Q CA 1.197 57.063 55.803 0.105 0.000 0.847 140 Q CB -0.961 27.874 28.738 0.161 0.000 0.915 140 Q HN 0.586 nan 8.270 nan 0.000 0.448 141 S N 1.626 117.374 115.700 0.080 0.000 2.370 141 S HA -0.159 4.309 4.470 -0.003 0.000 0.226 141 S C 1.740 176.387 174.600 0.078 0.000 1.033 141 S CA 1.248 59.496 58.200 0.079 0.000 1.011 141 S CB -0.329 62.915 63.200 0.074 0.000 0.852 141 S HN 0.471 nan 8.310 nan 0.000 0.457 142 N N 0.995 119.735 118.700 0.066 0.000 2.069 142 N HA -0.128 4.610 4.740 -0.003 0.000 0.191 142 N C 1.759 177.323 175.510 0.089 0.000 1.031 142 N CA 1.309 54.399 53.050 0.066 0.000 0.852 142 N CB -0.219 38.293 38.487 0.041 0.000 1.018 142 N HN 0.365 nan 8.380 nan 0.000 0.423 143 L N 0.689 121.960 121.223 0.081 0.000 2.093 143 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 143 L C 2.746 179.713 176.870 0.161 0.000 1.085 143 L CA 1.048 55.953 54.840 0.108 0.000 0.755 143 L CB -0.511 41.590 42.059 0.069 0.000 0.904 143 L HN 0.200 nan 8.230 nan 0.000 0.435 144 A N 0.488 123.378 122.820 0.117 0.000 1.933 144 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 144 A C 2.412 180.059 177.584 0.106 0.000 1.175 144 A CA 1.746 53.844 52.037 0.103 0.000 0.628 144 A CB -1.186 17.864 19.000 0.083 0.000 0.814 144 A HN 0.439 nan 8.150 nan 0.000 0.444 145 G N -1.509 107.360 108.800 0.115 0.000 2.418 145 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 145 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 145 G C 1.537 176.509 174.900 0.119 0.000 1.158 145 G CA 1.256 46.420 45.100 0.107 0.000 0.771 145 G HN 0.646 nan 8.290 nan 0.000 0.545 146 Y N 1.628 121.950 120.300 0.035 0.000 2.128 146 Y HA -0.178 4.370 4.550 -0.004 0.000 0.284 146 Y C 2.875 178.787 175.900 0.020 0.000 1.154 146 Y CA 2.329 60.444 58.100 0.026 0.000 1.149 146 Y CB -0.248 38.222 38.460 0.017 0.000 0.976 146 Y HN 0.154 nan 8.280 nan 0.000 0.505 147 R N 1.042 121.535 120.500 -0.010 0.000 2.096 147 R HA -0.089 4.249 4.340 -0.003 0.000 0.235 147 R C 2.316 178.541 176.300 -0.124 0.000 1.127 147 R CA 1.443 57.467 56.100 -0.127 0.000 0.968 147 R CB -1.055 29.275 30.300 0.050 0.000 0.861 147 R HN 0.490 nan 8.270 nan 0.000 0.440 148 A N -0.333 122.465 122.820 -0.037 0.000 1.908 148 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 148 A C 2.242 179.813 177.584 -0.022 0.000 1.181 148 A CA 1.916 53.955 52.037 0.004 0.000 0.627 148 A CB -0.667 18.358 19.000 0.042 0.000 0.818 148 A HN 0.194 nan 8.150 nan 0.000 0.445 149 V N 0.377 120.243 119.914 -0.080 0.000 2.453 149 V HA -0.187 3.931 4.120 -0.003 0.000 0.247 149 V C 2.384 178.346 176.094 -0.221 0.000 1.048 149 V CA 1.415 63.664 62.300 -0.085 0.000 1.049 149 V CB -0.630 31.143 31.823 -0.082 0.000 0.672 149 V HN 0.497 nan 8.190 nan 0.000 0.457 150 I N 0.399 120.766 120.570 -0.339 0.000 2.252 150 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 150 I C 2.273 178.320 176.117 -0.116 0.000 1.102 150 I CA 1.590 62.708 61.300 -0.303 0.000 1.385 150 I CB -1.222 36.541 38.000 -0.395 0.000 1.064 150 I HN 0.335 nan 8.210 nan 0.000 0.414 151 D N 0.896 121.257 120.400 -0.065 0.000 2.144 151 D HA -0.101 4.537 4.640 -0.003 0.000 0.200 151 D C 2.267 178.646 176.300 0.132 0.000 0.978 151 D CA 1.459 55.493 54.000 0.057 0.000 0.833 151 D CB -0.386 40.472 40.800 0.096 0.000 0.961 151 D HN 0.359 nan 8.370 nan 0.000 0.470 152 G N 0.966 109.820 108.800 0.090 0.000 2.421 152 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.216 152 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.216 152 G C 1.746 176.770 174.900 0.207 0.000 1.171 152 G CA 1.300 46.488 45.100 0.147 0.000 0.775 152 G HN 0.385 nan 8.290 nan 0.000 0.543 153 A N -0.148 122.701 122.820 0.049 0.000 1.940 153 A HA -0.076 4.242 4.320 -0.003 0.000 0.219 153 A C 2.226 179.885 177.584 0.126 0.000 1.176 153 A CA 1.778 53.793 52.037 -0.036 0.000 0.631 153 A CB -0.689 17.986 19.000 -0.541 0.000 0.814 153 A HN 0.481 nan 8.150 nan 0.000 0.446 154 Y N 0.702 121.003 120.300 0.002 0.000 2.181 154 Y HA -0.152 4.396 4.550 -0.003 0.000 0.288 154 Y C 2.126 178.074 175.900 0.081 0.000 1.146 154 Y CA 2.081 60.198 58.100 0.027 0.000 1.164 154 Y CB 0.083 38.548 38.460 0.008 0.000 0.982 154 Y HN 0.324 nan 8.280 nan 0.000 0.515 155 E N -0.552 119.783 120.200 0.226 0.000 2.435 155 E HA -0.073 4.275 4.350 -0.003 0.000 0.195 155 E C -0.289 176.426 176.600 0.192 0.000 1.029 155 E CA 0.148 56.647 56.400 0.164 0.000 0.865 155 E CB -0.314 29.506 29.700 0.200 0.000 0.833 155 E HN 0.217 nan 8.360 nan 0.000 0.510 156 F N 1.052 121.031 119.950 0.050 0.000 2.396 156 F HA 0.362 4.887 4.527 -0.004 0.000 0.343 156 F C 1.034 176.845 175.800 0.018 0.000 1.104 156 F CA -1.155 56.882 58.000 0.062 0.000 1.161 156 F CB 1.253 40.347 39.000 0.157 0.000 1.146 156 F HN -0.170 nan 8.300 nan 0.000 0.522 157 A N 6.570 129.143 122.820 -0.412 0.000 2.302 157 A HA 0.268 4.586 4.320 -0.003 0.000 0.219 157 A C 0.792 178.062 177.584 -0.523 0.000 1.243 157 A CA 0.060 51.862 52.037 -0.392 0.000 0.856 157 A CB -0.364 18.470 19.000 -0.276 0.000 0.893 157 A HN 0.678 nan 8.150 nan 0.000 0.491 158 R N -1.374 118.614 120.500 -0.852 0.000 2.888 158 R HA 0.670 5.008 4.340 -0.003 0.000 0.266 158 R C -0.382 175.872 176.300 -0.077 0.000 1.020 158 R CA -0.398 55.408 56.100 -0.490 0.000 0.963 158 R CB 1.715 31.670 30.300 -0.575 0.000 1.197 158 R HN 0.208 nan 8.270 nan 0.000 0.481 159 A N 0.820 123.676 122.820 0.059 0.000 2.322 159 A HA 0.273 4.591 4.320 -0.003 0.000 0.269 159 A C 0.256 178.056 177.584 0.360 0.000 1.094 159 A CA -0.231 51.919 52.037 0.188 0.000 0.807 159 A CB 0.127 19.192 19.000 0.109 0.000 1.047 159 A HN 0.666 nan 8.150 nan 0.000 0.487 160 F N 1.265 121.293 119.950 0.130 0.000 2.128 160 F HA 0.049 4.574 4.527 -0.004 0.000 0.295 160 F C -0.878 174.971 175.800 0.083 0.000 1.100 160 F CA 0.707 58.780 58.000 0.122 0.000 1.260 160 F CB -0.892 38.158 39.000 0.084 0.000 1.009 160 F HN 0.354 nan 8.300 nan 0.000 0.476 166 A N 0.371 123.194 122.820 0.005 0.000 2.019 166 A HA 0.398 4.716 4.320 -0.003 0.000 0.219 166 A C 2.412 179.997 177.584 0.003 0.000 1.164 166 A CA 2.166 54.206 52.037 0.004 0.000 0.644 166 A CB -1.332 17.670 19.000 0.003 0.000 0.805 166 A HN 1.619 nan 8.150 nan 0.000 0.449 167 A N -1.708 121.113 122.820 0.002 0.000 2.123 167 A HA 0.483 4.801 4.320 -0.003 0.000 0.214 167 A C 1.247 178.832 177.584 0.001 0.000 1.152 167 A CA 1.401 53.439 52.037 0.001 0.000 0.728 167 A CB -0.482 18.518 19.000 -0.001 0.000 0.814 167 A HN 1.854 nan 8.150 nan 0.000 0.464 168 G N -2.862 105.940 108.800 0.002 0.000 2.368 168 G HA2 0.357 4.315 3.960 -0.003 0.000 0.302 168 G HA3 0.357 4.315 3.960 -0.003 0.000 0.302 168 G C -0.833 174.069 174.900 0.004 0.000 1.329 168 G CA -0.228 44.873 45.100 0.002 0.000 0.935 168 G HN 0.248 nan 8.290 nan 0.000 0.590 169 T N 0.317 114.873 114.554 0.005 0.000 2.824 169 T HA 0.645 4.993 4.350 -0.003 0.000 0.280 169 T C 0.297 175.002 174.700 0.008 0.000 0.995 169 T CA 0.050 62.155 62.100 0.008 0.000 1.009 169 T CB 1.334 70.207 68.868 0.008 0.000 0.955 169 T HN 1.604 nan 8.240 nan 0.000 0.452 170 V N 2.490 122.411 119.914 0.012 0.000 2.459 170 V HA 0.708 4.825 4.120 -0.003 0.000 0.295 170 V C -2.280 173.826 176.094 0.021 0.000 1.029 170 V CA -2.411 59.897 62.300 0.013 0.000 0.874 170 V CB 0.837 32.665 31.823 0.010 0.000 0.985 170 V HN 0.674 nan 8.190 nan 0.000 0.438 171 P HA 0.362 nan 4.420 nan 0.000 0.272 171 P C -2.595 174.725 177.300 0.034 0.000 1.223 171 P CA -0.966 62.147 63.100 0.022 0.000 0.784 171 P CB 0.076 31.787 31.700 0.019 0.000 0.923 172 P HA 0.167 nan 4.420 nan 0.000 0.274 172 P C -0.579 176.712 177.300 -0.014 0.000 1.256 172 P CA -0.297 62.811 63.100 0.012 0.000 0.795 172 P CB 0.364 32.058 31.700 -0.010 0.000 1.038 173 A N 1.937 124.701 122.820 -0.092 0.000 2.340 173 A HA 0.368 4.686 4.320 -0.003 0.000 0.268 173 A C 0.266 177.658 177.584 -0.320 0.000 1.100 173 A CA -0.479 51.412 52.037 -0.243 0.000 0.803 173 A CB 0.005 18.595 19.000 -0.683 0.000 1.043 173 A HN 0.447 nan 8.150 nan 0.000 0.488 174 R N 1.112 121.441 120.500 -0.286 0.000 2.338 174 R HA 0.537 4.875 4.340 -0.003 0.000 0.317 174 R C -1.346 174.787 176.300 -0.278 0.000 0.968 174 R CA -0.449 55.515 56.100 -0.227 0.000 0.849 174 R CB 1.748 31.964 30.300 -0.140 0.000 1.128 174 R HN 0.462 nan 8.270 nan 0.000 0.448 175 V N 4.528 124.301 119.914 -0.235 0.000 2.555 175 V HA 0.386 4.503 4.120 -0.003 0.000 0.302 175 V C -0.953 175.066 176.094 -0.126 0.000 1.038 175 V CA -0.921 61.266 62.300 -0.188 0.000 0.887 175 V CB 1.957 33.680 31.823 -0.167 0.000 0.991 175 V HN 0.451 nan 8.190 nan 0.000 0.434 176 L N 6.300 127.466 121.223 -0.095 0.000 2.343 176 L HA 0.669 5.007 4.340 -0.003 0.000 0.278 176 L C -0.685 176.135 176.870 -0.084 0.000 0.996 176 L CA -0.199 54.555 54.840 -0.143 0.000 0.831 176 L CB 1.735 43.692 42.059 -0.170 0.000 1.232 176 L HN 0.410 nan 8.230 nan 0.000 0.413 177 V N 6.234 126.072 119.914 -0.127 0.000 2.350 177 V HA 0.406 4.524 4.120 -0.003 0.000 0.276 177 V C -0.467 175.590 176.094 -0.062 0.000 1.028 177 V CA -0.201 62.093 62.300 -0.010 0.000 0.860 177 V CB 0.834 32.664 31.823 0.011 0.000 0.990 177 V HN 0.515 nan 8.190 nan 0.000 0.453 178 F N 2.927 122.866 119.950 -0.019 0.000 2.385 178 F HA 0.719 5.245 4.527 -0.002 0.000 0.360 178 F C 0.868 176.677 175.800 0.015 0.000 1.122 178 F CA -0.403 57.588 58.000 -0.015 0.000 1.090 178 F CB 1.436 40.429 39.000 -0.011 0.000 1.150 178 F HN 0.732 nan 8.300 nan 0.000 0.472 179 G N 2.156 111.062 108.800 0.177 0.000 3.439 179 G HA2 0.029 3.987 3.960 -0.003 0.000 0.686 179 G HA3 0.029 3.987 3.960 -0.003 0.000 0.686 179 G C -1.179 173.791 174.900 0.117 0.000 1.075 179 G CA -1.066 44.122 45.100 0.145 0.000 0.926 179 G HN 0.635 nan 8.290 nan 0.000 0.485 180 V N 3.649 123.633 119.914 0.117 0.000 2.435 180 V HA 0.648 4.766 4.120 -0.003 0.000 0.263 180 V C 1.373 177.524 176.094 0.095 0.000 1.087 180 V CA 0.462 62.828 62.300 0.109 0.000 1.253 180 V CB 0.196 32.100 31.823 0.135 0.000 1.462 180 V HN 1.231 nan 8.190 nan 0.000 0.547 181 G N 0.652 109.506 108.800 0.089 0.000 2.714 181 G HA2 0.368 4.326 3.960 -0.003 0.000 0.197 181 G HA3 0.368 4.326 3.960 -0.003 0.000 0.197 181 G C 1.107 176.046 174.900 0.064 0.000 1.449 181 G CA 0.146 45.290 45.100 0.074 0.000 1.065 181 G HN 0.113 nan 8.290 nan 0.000 0.575 182 V N 1.104 121.054 119.914 0.059 0.000 2.295 182 V HA -0.141 3.977 4.120 -0.003 0.000 0.246 182 V C 3.338 179.472 176.094 0.067 0.000 1.049 182 V CA 2.576 64.909 62.300 0.054 0.000 1.024 182 V CB -1.129 30.723 31.823 0.048 0.000 0.648 182 V HN 0.722 nan 8.190 nan 0.000 0.447 183 A N 0.566 123.431 122.820 0.076 0.000 1.877 183 A HA -0.080 4.238 4.320 -0.003 0.000 0.216 183 A C 2.433 180.068 177.584 0.085 0.000 1.186 183 A CA 1.975 54.062 52.037 0.083 0.000 0.620 183 A CB -1.316 17.735 19.000 0.084 0.000 0.822 183 A HN 0.530 nan 8.150 nan 0.000 0.443 184 G N -0.217 108.633 108.800 0.084 0.000 2.418 184 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.217 184 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.217 184 G C 1.565 176.511 174.900 0.078 0.000 1.158 184 G CA 1.050 46.200 45.100 0.084 0.000 0.771 184 G HN 0.427 nan 8.290 nan 0.000 0.545 185 L N -0.297 120.970 121.223 0.074 0.000 2.046 185 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 185 L C 2.947 179.861 176.870 0.073 0.000 1.077 185 L CA 1.473 56.354 54.840 0.068 0.000 0.747 185 L CB -0.324 41.769 42.059 0.056 0.000 0.896 185 L HN 0.238 nan 8.230 nan 0.000 0.432 186 Q N 0.018 119.867 119.800 0.081 0.000 2.119 186 Q HA -0.116 4.222 4.340 -0.003 0.000 0.201 186 Q C 2.161 178.227 176.000 0.110 0.000 0.972 186 Q CA 1.748 57.611 55.803 0.100 0.000 0.847 186 Q CB -0.201 28.606 28.738 0.116 0.000 0.903 186 Q HN 0.427 nan 8.270 nan 0.000 0.433 187 A N 0.277 123.155 122.820 0.097 0.000 1.883 187 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 187 A C 2.107 179.743 177.584 0.088 0.000 1.186 187 A CA 1.608 53.697 52.037 0.088 0.000 0.624 187 A CB -0.800 18.248 19.000 0.081 0.000 0.822 187 A HN 0.466 nan 8.150 nan 0.000 0.444 188 I N -0.201 120.415 120.570 0.077 0.000 2.127 188 I HA -0.309 3.859 4.170 -0.003 0.000 0.241 188 I C 3.005 179.169 176.117 0.078 0.000 1.075 188 I CA 1.193 62.533 61.300 0.068 0.000 1.334 188 I CB -0.442 37.593 38.000 0.059 0.000 1.040 188 I HN 0.358 nan 8.210 nan 0.000 0.405 189 A N 0.391 123.260 122.820 0.081 0.000 1.883 189 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 189 A C 2.394 180.040 177.584 0.103 0.000 1.186 189 A CA 2.640 54.727 52.037 0.084 0.000 0.624 189 A CB -1.181 17.866 19.000 0.079 0.000 0.822 189 A HN 0.428 nan 8.150 nan 0.000 0.444 190 T N 0.080 114.707 114.554 0.123 0.000 2.857 190 T HA 0.089 4.437 4.350 -0.003 0.000 0.266 190 T C 2.201 176.976 174.700 0.125 0.000 1.048 190 T CA 1.331 63.510 62.100 0.132 0.000 1.139 190 T CB -0.378 68.572 68.868 0.137 0.000 0.874 190 T HN 0.587 nan 8.240 nan 0.000 0.455 191 A N 1.932 124.845 122.820 0.155 0.000 1.898 191 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 191 A C 2.330 180.038 177.584 0.207 0.000 1.181 191 A CA 1.143 53.339 52.037 0.264 0.000 0.620 191 A CB -0.308 18.823 19.000 0.219 0.000 0.819 191 A HN 0.185 nan 8.150 nan 0.000 0.442 192 K N -0.111 120.364 120.400 0.125 0.000 2.057 192 K HA -0.112 4.206 4.320 -0.003 0.000 0.207 192 K C 2.150 178.812 176.600 0.103 0.000 1.049 192 K CA 1.267 57.610 56.287 0.094 0.000 0.931 192 K CB -0.413 32.127 32.500 0.067 0.000 0.714 192 K HN 0.473 nan 8.250 nan 0.000 0.440 193 R N 0.525 121.088 120.500 0.105 0.000 2.113 193 R HA -0.119 4.219 4.340 -0.003 0.000 0.244 193 R C 2.317 178.680 176.300 0.104 0.000 1.142 193 R CA 1.286 57.443 56.100 0.094 0.000 0.953 193 R CB -0.477 29.881 30.300 0.097 0.000 0.860 193 R HN 0.173 nan 8.270 nan 0.000 0.438 194 L N -0.513 120.795 121.223 0.142 0.000 2.610 194 L HA 0.036 4.374 4.340 -0.003 0.000 0.232 194 L C 1.205 178.205 176.870 0.217 0.000 1.149 194 L CA 0.648 55.589 54.840 0.169 0.000 0.872 194 L CB 0.155 42.312 42.059 0.163 0.000 0.992 194 L HN 0.593 nan 8.230 nan 0.000 0.447 195 G N -0.801 108.101 108.800 0.169 0.000 2.179 195 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.220 195 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.220 195 G C 0.398 175.349 174.900 0.086 0.000 0.990 195 G CA -0.089 45.083 45.100 0.120 0.000 0.646 195 G HN 0.467 nan 8.290 nan 0.000 0.517 196 A N -0.306 122.566 122.820 0.087 0.000 2.346 196 A HA 0.682 5.000 4.320 -0.003 0.000 0.252 196 A C 0.650 178.203 177.584 -0.052 0.000 1.089 196 A CA 0.404 52.392 52.037 -0.082 0.000 0.797 196 A CB 0.829 19.676 19.000 -0.254 0.000 1.047 196 A HN 1.139 nan 8.150 nan 0.000 0.494 197 V N 2.102 121.963 119.914 -0.090 0.000 2.385 197 V HA 0.359 4.477 4.120 -0.003 0.000 0.269 197 V C 0.245 176.292 176.094 -0.080 0.000 1.043 197 V CA -0.105 62.158 62.300 -0.062 0.000 0.906 197 V CB 0.593 32.380 31.823 -0.060 0.000 0.995 197 V HN 0.634 nan 8.190 nan 0.000 0.467 201 T N -0.019 114.216 114.554 -0.531 0.000 2.894 201 T HA 0.688 5.036 4.350 -0.003 0.000 0.309 201 T C -2.225 172.346 174.700 -0.214 0.000 1.208 201 T CA -0.165 61.531 62.100 -0.673 0.000 1.016 201 T CB 1.791 70.326 68.868 -0.555 0.000 1.192 201 T HN 0.991 nan 8.240 nan 0.000 0.491 202 D N 0.713 121.104 120.400 -0.015 0.000 2.648 202 D HA 0.219 4.857 4.640 -0.003 0.000 0.244 202 D C 1.104 177.572 176.300 0.280 0.000 1.244 202 D CA -0.276 53.840 54.000 0.194 0.000 0.772 202 D CB 2.039 42.984 40.800 0.242 0.000 1.379 202 D HN 0.440 nan 8.370 nan 0.000 0.428 203 V N 0.026 120.059 119.914 0.198 0.000 3.129 203 V HA 0.301 4.419 4.120 -0.003 0.000 0.259 203 V C 0.863 177.011 176.094 0.090 0.000 1.116 203 V CA 0.498 62.872 62.300 0.124 0.000 1.127 203 V CB -0.447 31.334 31.823 -0.070 0.000 0.742 203 V HN 0.259 nan 8.190 nan 0.000 0.474 204 R N 0.553 121.118 120.500 0.107 0.000 2.254 204 R HA 0.655 4.993 4.340 -0.003 0.000 0.318 204 R C 1.415 177.742 176.300 0.045 0.000 1.031 204 R CA 0.307 56.441 56.100 0.056 0.000 0.905 204 R CB 1.500 31.822 30.300 0.037 0.000 1.050 204 R HN 0.307 nan 8.270 nan 0.000 0.456 205 A N 3.244 126.063 122.820 -0.001 0.000 1.940 205 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 205 A C 2.133 179.647 177.584 -0.116 0.000 1.176 205 A CA 1.992 53.990 52.037 -0.064 0.000 0.631 205 A CB -0.508 18.464 19.000 -0.046 0.000 0.814 205 A HN 0.844 nan 8.150 nan 0.000 0.446 206 A N -1.300 121.477 122.820 -0.072 0.000 2.076 206 A HA -0.078 4.240 4.320 -0.003 0.000 0.220 206 A C 2.182 179.714 177.584 -0.086 0.000 1.160 206 A CA 2.137 54.129 52.037 -0.075 0.000 0.653 206 A CB -1.071 17.900 19.000 -0.048 0.000 0.801 206 A HN 0.429 nan 8.150 nan 0.000 0.455 207 T N -0.574 113.936 114.554 -0.074 0.000 2.867 207 T HA -0.108 4.240 4.350 -0.003 0.000 0.268 207 T C 1.945 176.544 174.700 -0.169 0.000 1.057 207 T CA 1.467 63.551 62.100 -0.027 0.000 1.136 207 T CB -0.142 68.805 68.868 0.132 0.000 0.874 207 T HN 0.638 nan 8.240 nan 0.000 0.466 208 K N 1.148 121.205 120.400 -0.570 0.000 2.020 208 K HA -0.234 4.084 4.320 -0.003 0.000 0.212 208 K C 2.282 178.685 176.600 -0.328 0.000 1.050 208 K CA 2.038 57.762 56.287 -0.937 0.000 0.929 208 K CB -0.178 31.686 32.500 -1.060 0.000 0.714 208 K HN 0.414 nan 8.250 nan 0.000 0.443 209 E N 0.272 120.344 120.200 -0.213 0.000 2.110 209 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 209 E C 2.066 178.636 176.600 -0.051 0.000 0.988 209 E CA 1.387 57.724 56.400 -0.105 0.000 0.804 209 E CB 0.082 29.730 29.700 -0.086 0.000 0.745 209 E HN 0.419 nan 8.360 nan 0.000 0.458 210 Q N -0.137 119.639 119.800 -0.040 0.000 2.084 210 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 210 Q C 2.375 178.394 176.000 0.032 0.000 0.978 210 Q CA 1.641 57.444 55.803 0.001 0.000 0.844 210 Q CB 0.049 28.793 28.738 0.010 0.000 0.898 210 Q HN 0.232 nan 8.270 nan 0.000 0.426 211 V N 1.342 121.294 119.914 0.064 0.000 2.295 211 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 211 V C 1.921 178.060 176.094 0.076 0.000 1.049 211 V CA 2.019 64.386 62.300 0.111 0.000 1.024 211 V CB -0.490 31.490 31.823 0.261 0.000 0.648 211 V HN 0.355 nan 8.190 nan 0.000 0.447 212 E N 0.621 120.853 120.200 0.052 0.000 2.153 212 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 212 E C 2.303 178.915 176.600 0.021 0.000 0.988 212 E CA 1.521 57.941 56.400 0.033 0.000 0.811 212 E CB -0.214 29.491 29.700 0.009 0.000 0.746 212 E HN 0.764 nan 8.360 nan 0.000 0.466 213 S N 0.480 116.188 115.700 0.014 0.000 2.447 213 S HA -0.055 4.413 4.470 -0.003 0.000 0.233 213 S C 1.831 176.443 174.600 0.020 0.000 1.006 213 S CA 0.579 58.786 58.200 0.012 0.000 0.957 213 S CB -0.161 63.043 63.200 0.005 0.000 0.773 213 S HN 0.176 nan 8.310 nan 0.000 0.507 214 L N 0.764 122.005 121.223 0.030 0.000 2.567 214 L HA 0.343 4.681 4.340 -0.003 0.000 0.225 214 L C 1.837 178.728 176.870 0.035 0.000 1.119 214 L CA 0.397 55.258 54.840 0.035 0.000 0.871 214 L CB -0.392 41.693 42.059 0.044 0.000 1.036 214 L HN 0.594 nan 8.230 nan 0.000 0.459 215 G N -0.135 108.684 108.800 0.032 0.000 2.157 215 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.239 215 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.239 215 G C 0.488 175.406 174.900 0.029 0.000 0.982 215 G CA -0.206 44.911 45.100 0.028 0.000 0.650 215 G HN 0.491 nan 8.290 nan 0.000 0.527 216 G N -0.454 108.369 108.800 0.038 0.000 2.476 216 G HA2 0.548 4.506 3.960 -0.003 0.000 0.286 216 G HA3 0.548 4.506 3.960 -0.003 0.000 0.286 216 G C -0.149 174.779 174.900 0.045 0.000 1.177 216 G CA -0.029 45.092 45.100 0.034 0.000 0.870 216 G HN 0.466 nan 8.290 nan 0.000 0.528 217 K N 0.798 121.212 120.400 0.024 0.000 2.234 217 K HA 0.337 4.655 4.320 -0.003 0.000 0.277 217 K C -1.116 175.516 176.600 0.052 0.000 1.038 217 K CA -0.675 55.634 56.287 0.036 0.000 0.888 217 K CB 0.648 33.147 32.500 -0.002 0.000 1.091 217 K HN 0.275 nan 8.250 nan 0.000 0.467 218 F N 5.359 125.288 119.950 -0.036 0.000 2.412 218 F HA 0.291 4.816 4.527 -0.003 0.000 0.348 218 F C -0.046 175.725 175.800 -0.047 0.000 1.102 218 F CA -0.406 57.571 58.000 -0.040 0.000 1.196 218 F CB 0.598 39.585 39.000 -0.021 0.000 1.144 218 F HN 0.411 nan 8.300 nan 0.000 0.541 219 I N 5.929 126.165 120.570 -0.556 0.000 2.313 219 I HA 0.128 4.296 4.170 -0.003 0.000 0.286 219 I C -0.020 175.928 176.117 -0.283 0.000 1.091 219 I CA -0.269 60.833 61.300 -0.330 0.000 1.216 219 I CB 0.238 38.029 38.000 -0.349 0.000 1.434 219 I HN 0.513 nan 8.210 nan 0.000 0.487 220 T N 4.502 119.118 114.554 0.103 0.000 2.919 220 T HA 0.148 4.496 4.350 -0.003 0.000 0.302 220 T C 1.143 175.890 174.700 0.078 0.000 1.031 220 T CA -0.247 62.007 62.100 0.257 0.000 1.127 220 T CB 2.298 71.328 68.868 0.271 0.000 0.952 220 T HN 0.294 nan 8.240 nan 0.000 0.540 221 V N 0.727 120.699 119.914 0.097 0.000 2.911 221 V HA 0.232 4.350 4.120 -0.003 0.000 0.237 221 V C 0.314 176.415 176.094 0.010 0.000 1.156 221 V CA 0.325 62.601 62.300 -0.039 0.000 1.180 221 V CB 0.389 32.073 31.823 -0.233 0.000 0.932 221 V HN 0.866 nan 8.190 nan 0.000 0.483 222 D N -0.613 119.886 120.400 0.166 0.000 2.337 222 D HA 0.143 4.781 4.640 -0.003 0.000 0.238 222 D C 0.298 176.718 176.300 0.200 0.000 1.331 222 D CA -0.153 53.962 54.000 0.191 0.000 0.967 222 D CB 1.234 42.209 40.800 0.291 0.000 1.382 222 D HN 0.150 nan 8.370 nan 0.000 0.549 223 D N 1.975 122.453 120.400 0.130 0.000 2.149 223 D HA -0.204 4.434 4.640 -0.003 0.000 0.194 223 D C 1.301 177.645 176.300 0.073 0.000 1.001 223 D CA 1.700 55.757 54.000 0.095 0.000 0.849 223 D CB 0.577 41.411 40.800 0.058 0.000 0.939 223 D HN 0.462 nan 8.370 nan 0.000 0.449 224 E N 0.067 120.308 120.200 0.069 0.000 2.230 224 E HA 0.106 4.454 4.350 -0.003 0.000 0.192 224 E C 1.058 177.687 176.600 0.048 0.000 0.987 224 E CA 0.325 56.754 56.400 0.047 0.000 0.841 224 E CB 0.022 29.745 29.700 0.039 0.000 0.783 224 E HN 0.323 nan 8.360 nan 0.000 0.481 228 T N -1.311 113.234 114.554 -0.014 0.000 3.122 228 T HA 0.342 4.689 4.350 -0.003 0.000 0.250 228 T C 1.497 176.178 174.700 -0.031 0.000 1.067 228 T CA 0.433 62.521 62.100 -0.019 0.000 0.966 228 T CB 0.577 69.435 68.868 -0.016 0.000 1.002 228 T HN 0.185 nan 8.240 nan 0.000 0.542 229 A N 1.060 123.855 122.820 -0.042 0.000 2.067 229 A HA 0.209 4.527 4.320 -0.003 0.000 0.217 229 A C 1.107 178.675 177.584 -0.026 0.000 1.156 229 A CA 0.188 52.189 52.037 -0.059 0.000 0.683 229 A CB -0.254 18.691 19.000 -0.092 0.000 0.808 229 A HN 0.678 nan 8.150 nan 0.000 0.455 230 E N 1.191 121.383 120.200 -0.013 0.000 2.259 230 E HA 0.332 4.680 4.350 -0.003 0.000 0.281 230 E C 0.222 176.825 176.600 0.005 0.000 1.027 230 E CA -0.066 56.334 56.400 -0.001 0.000 0.838 230 E CB 0.686 30.377 29.700 -0.014 0.000 1.066 230 E HN 0.433 nan 8.360 nan 0.000 0.401 231 T N 1.058 115.630 114.554 0.029 0.000 2.788 231 T HA 0.379 4.727 4.350 -0.003 0.000 0.280 231 T C 1.276 175.989 174.700 0.022 0.000 0.984 231 T CA -0.128 61.996 62.100 0.040 0.000 0.972 231 T CB 1.432 70.350 68.868 0.083 0.000 1.039 231 T HN 0.491 nan 8.240 nan 0.000 0.530 232 A N 0.485 123.321 122.820 0.026 0.000 1.978 232 A HA 0.129 4.447 4.320 -0.003 0.000 0.220 232 A C 2.348 179.932 177.584 0.001 0.000 1.170 232 A CA 1.716 53.760 52.037 0.012 0.000 0.636 232 A CB -1.564 17.447 19.000 0.019 0.000 0.810 232 A HN 1.111 nan 8.150 nan 0.000 0.448 233 G N -2.426 106.391 108.800 0.028 0.000 2.813 233 G HA2 0.350 4.308 3.960 -0.003 0.000 0.209 233 G HA3 0.350 4.308 3.960 -0.003 0.000 0.209 233 G C 1.114 175.865 174.900 -0.248 0.000 1.150 233 G CA 0.669 45.761 45.100 -0.014 0.000 0.785 233 G HN 1.674 nan 8.290 nan 0.000 0.535 234 G N -1.767 106.896 108.800 -0.229 0.000 2.184 234 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.206 234 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.206 234 G C 0.206 174.887 174.900 -0.365 0.000 0.995 234 G CA -0.013 44.896 45.100 -0.317 0.000 0.651 234 G HN 0.423 nan 8.290 nan 0.000 0.511 235 Y N 0.740 121.042 120.300 0.003 0.000 2.418 235 Y HA 0.680 5.228 4.550 -0.003 0.000 0.327 235 Y C 0.976 176.876 175.900 -0.000 0.000 1.309 235 Y CA -0.159 57.944 58.100 0.005 0.000 1.423 235 Y CB 0.891 39.354 38.460 0.004 0.000 1.423 235 Y HN 0.366 nan 8.280 nan 0.000 0.532 236 A N 1.041 123.984 122.820 0.205 0.000 2.294 236 A HA 0.518 4.836 4.320 -0.003 0.000 0.330 236 A C -0.745 176.873 177.584 0.057 0.000 1.133 236 A CA -0.834 51.258 52.037 0.091 0.000 0.836 236 A CB 0.930 19.973 19.000 0.072 0.000 1.190 236 A HN 0.698 nan 8.150 nan 0.000 0.492 237 K N 1.076 121.480 120.400 0.006 0.000 2.118 237 K HA 0.334 4.652 4.320 -0.003 0.000 0.254 237 K C 0.128 176.705 176.600 -0.039 0.000 0.961 237 K CA -0.387 55.892 56.287 -0.015 0.000 0.876 237 K CB 1.089 33.572 32.500 -0.028 0.000 1.077 237 K HN 0.847 nan 8.250 nan 0.000 0.440 241 E N -0.034 120.217 120.200 0.084 0.000 2.072 241 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 241 E C 1.983 178.633 176.600 0.084 0.000 0.985 241 E CA 1.976 58.421 56.400 0.076 0.000 0.801 241 E CB 0.049 29.777 29.700 0.046 0.000 0.750 241 E HN 0.607 nan 8.360 nan 0.000 0.452 242 E N -0.710 119.543 120.200 0.089 0.000 2.033 242 E HA -0.250 4.098 4.350 -0.003 0.000 0.199 242 E C 1.931 178.590 176.600 0.098 0.000 1.011 242 E CA 1.468 57.916 56.400 0.080 0.000 0.815 242 E CB -0.362 29.388 29.700 0.083 0.000 0.755 242 E HN 0.373 nan 8.360 nan 0.000 0.451 243 F N 1.662 121.624 119.950 0.020 0.000 2.095 243 F HA -0.218 4.307 4.527 -0.004 0.000 0.298 243 F C 2.671 178.487 175.800 0.027 0.000 1.104 243 F CA 2.179 60.194 58.000 0.025 0.000 1.232 243 F CB -0.264 38.755 39.000 0.030 0.000 0.987 243 F HN -0.076 nan 8.300 nan 0.000 0.475 244 R N 0.752 121.377 120.500 0.208 0.000 2.096 244 R HA -0.229 4.109 4.340 -0.003 0.000 0.240 244 R C 2.196 178.487 176.300 -0.015 0.000 1.139 244 R CA 2.214 58.379 56.100 0.108 0.000 0.952 244 R CB -0.309 30.060 30.300 0.115 0.000 0.854 244 R HN 0.309 nan 8.270 nan 0.000 0.436 245 K N 0.277 120.666 120.400 -0.018 0.000 2.057 245 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 245 K C 2.258 178.803 176.600 -0.090 0.000 1.049 245 K CA 1.606 57.870 56.287 -0.038 0.000 0.931 245 K CB -0.097 32.392 32.500 -0.018 0.000 0.714 245 K HN 0.204 nan 8.250 nan 0.000 0.440 246 K N 1.180 121.489 120.400 -0.153 0.000 2.009 246 K HA -0.237 4.081 4.320 -0.003 0.000 0.210 246 K C 2.403 178.844 176.600 -0.265 0.000 1.049 246 K CA 1.601 57.759 56.287 -0.214 0.000 0.929 246 K CB -0.135 32.186 32.500 -0.299 0.000 0.714 246 K HN 0.203 nan 8.250 nan 0.000 0.440 247 Q N 0.575 120.126 119.800 -0.415 0.000 2.045 247 Q HA -0.241 4.096 4.340 -0.003 0.000 0.206 247 Q C 2.045 177.976 176.000 -0.116 0.000 0.991 247 Q CA 2.017 57.632 55.803 -0.313 0.000 0.851 247 Q CB -0.223 28.346 28.738 -0.283 0.000 0.911 247 Q HN 0.353 nan 8.270 nan 0.000 0.418 248 A N 0.802 123.582 122.820 -0.067 0.000 1.917 248 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 248 A C 1.931 179.499 177.584 -0.025 0.000 1.182 248 A CA 1.820 53.849 52.037 -0.013 0.000 0.633 248 A CB -0.585 18.407 19.000 -0.014 0.000 0.819 248 A HN 0.465 nan 8.150 nan 0.000 0.448 249 E N -0.504 119.665 120.200 -0.053 0.000 2.158 249 E HA -0.006 4.342 4.350 -0.003 0.000 0.191 249 E C 2.360 178.928 176.600 -0.053 0.000 0.982 249 E CA 1.017 57.389 56.400 -0.046 0.000 0.823 249 E CB -0.456 29.215 29.700 -0.048 0.000 0.766 249 E HN 0.573 nan 8.360 nan 0.000 0.468 250 A N 0.910 123.684 122.820 -0.077 0.000 1.898 250 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 250 A C 2.557 180.094 177.584 -0.078 0.000 1.181 250 A CA 1.267 53.255 52.037 -0.082 0.000 0.620 250 A CB -0.597 18.336 19.000 -0.112 0.000 0.819 250 A HN 0.126 nan 8.150 nan 0.000 0.442 251 V N 0.167 120.041 119.914 -0.066 0.000 2.427 251 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 251 V C 2.495 178.580 176.094 -0.015 0.000 1.051 251 V CA 1.335 63.603 62.300 -0.052 0.000 1.048 251 V CB -0.607 31.244 31.823 0.047 0.000 0.666 251 V HN 0.498 nan 8.190 nan 0.000 0.456 252 L N 0.369 121.592 121.223 -0.000 0.000 2.013 252 L HA -0.271 4.067 4.340 -0.003 0.000 0.212 252 L C 2.487 179.349 176.870 -0.014 0.000 1.073 252 L CA 2.367 57.209 54.840 0.002 0.000 0.753 252 L CB -1.197 40.858 42.059 -0.007 0.000 0.890 252 L HN 0.427 nan 8.230 nan 0.000 0.432 253 K N -0.451 119.932 120.400 -0.028 0.000 2.034 253 K HA -0.241 4.077 4.320 -0.003 0.000 0.214 253 K C 1.853 178.431 176.600 -0.036 0.000 1.051 253 K CA 1.819 58.087 56.287 -0.032 0.000 0.931 253 K CB 0.102 32.580 32.500 -0.038 0.000 0.715 253 K HN 0.274 nan 8.250 nan 0.000 0.446 254 E N 0.570 120.739 120.200 -0.052 0.000 2.112 254 E HA -0.142 4.206 4.350 -0.003 0.000 0.190 254 E C 2.029 178.602 176.600 -0.044 0.000 0.979 254 E CA 0.538 56.900 56.400 -0.064 0.000 0.814 254 E CB -0.254 29.382 29.700 -0.106 0.000 0.762 254 E HN 0.248 nan 8.360 nan 0.000 0.460 255 L N 0.901 122.115 121.223 -0.015 0.000 2.079 255 L HA -0.151 4.186 4.340 -0.003 0.000 0.210 255 L C 2.221 179.097 176.870 0.010 0.000 1.081 255 L CA 1.115 55.972 54.840 0.027 0.000 0.752 255 L CB -0.304 41.810 42.059 0.091 0.000 0.896 255 L HN -0.098 nan 8.230 nan 0.000 0.433 256 V N -0.587 119.327 119.914 -0.001 0.000 2.594 256 V HA -0.272 3.846 4.120 -0.003 0.000 0.253 256 V C 2.188 178.277 176.094 -0.009 0.000 1.069 256 V CA 1.895 64.192 62.300 -0.004 0.000 1.082 256 V CB -0.840 30.977 31.823 -0.009 0.000 0.680 256 V HN 0.491 nan 8.190 nan 0.000 0.469 257 K N -0.833 119.556 120.400 -0.019 0.000 2.353 257 K HA 0.139 4.457 4.320 -0.003 0.000 0.195 257 K C 0.642 177.219 176.600 -0.039 0.000 1.031 257 K CA 0.017 56.289 56.287 -0.024 0.000 1.079 257 K CB 0.287 32.769 32.500 -0.031 0.000 0.857 257 K HN 0.365 nan 8.250 nan 0.000 0.535 258 T N 2.110 116.638 114.554 -0.044 0.000 2.901 258 T HA 0.028 4.376 4.350 -0.003 0.000 0.301 258 T C 0.545 175.186 174.700 -0.098 0.000 1.012 258 T CA 0.019 62.075 62.100 -0.073 0.000 1.135 258 T CB 1.069 69.910 68.868 -0.045 0.000 0.936 258 T HN 0.072 nan 8.240 nan 0.000 0.539 259 D N 1.128 121.410 120.400 -0.196 0.000 2.369 259 D HA 0.095 4.733 4.640 -0.003 0.000 0.231 259 D C 0.420 176.474 176.300 -0.411 0.000 0.967 259 D CA 0.738 54.533 54.000 -0.342 0.000 0.905 259 D CB 0.481 40.915 40.800 -0.610 0.000 1.044 259 D HN 0.314 nan 8.370 nan 0.000 0.487 260 I N 1.224 121.582 120.570 -0.354 0.000 2.418 260 I HA 0.434 4.602 4.170 -0.003 0.000 0.287 260 I C -0.413 175.658 176.117 -0.076 0.000 1.008 260 I CA -1.068 60.100 61.300 -0.219 0.000 1.104 260 I CB 1.312 39.197 38.000 -0.191 0.000 1.264 260 I HN -0.235 nan 8.210 nan 0.000 0.438 261 A N 7.997 130.818 122.820 0.001 0.000 2.287 261 A HA 0.821 5.139 4.320 -0.003 0.000 0.317 261 A C -0.471 177.178 177.584 0.108 0.000 1.220 261 A CA -0.442 51.661 52.037 0.109 0.000 0.835 261 A CB 0.684 19.788 19.000 0.174 0.000 1.180 261 A HN 0.649 nan 8.150 nan 0.000 0.500 262 I N 3.054 123.718 120.570 0.156 0.000 2.355 262 I HA 0.342 4.510 4.170 -0.003 0.000 0.288 262 I C 0.286 176.511 176.117 0.180 0.000 0.999 262 I CA -0.280 61.095 61.300 0.125 0.000 1.163 262 I CB 2.109 40.169 38.000 0.099 0.000 1.316 262 I HN 0.705 nan 8.210 nan 0.000 0.454 263 T N 0.743 115.355 114.554 0.096 0.000 2.779 263 T HA 0.424 4.772 4.350 -0.003 0.000 0.280 263 T C 0.413 175.152 174.700 0.065 0.000 0.987 263 T CA -0.454 61.691 62.100 0.075 0.000 0.966 263 T CB 1.555 70.364 68.868 -0.098 0.000 0.933 263 T HN 0.709 nan 8.240 nan 0.000 0.442 264 T N -0.610 114.001 114.554 0.094 0.000 3.144 264 T HA 0.530 4.878 4.350 -0.003 0.000 0.290 264 T C 0.693 175.441 174.700 0.081 0.000 0.966 264 T CA -0.016 62.133 62.100 0.082 0.000 0.907 264 T CB -0.059 68.865 68.868 0.094 0.000 1.152 264 T HN 0.995 nan 8.240 nan 0.000 0.532 265 A N 1.965 124.834 122.820 0.081 0.000 2.409 265 A HA 0.671 4.989 4.320 -0.003 0.000 0.262 265 A C -0.572 177.046 177.584 0.056 0.000 1.113 265 A CA -0.209 51.877 52.037 0.081 0.000 0.790 265 A CB 0.088 19.144 19.000 0.092 0.000 1.046 265 A HN 0.413 nan 8.150 nan 0.000 0.496 266 L N 2.035 123.294 121.223 0.060 0.000 2.371 266 L HA 0.642 4.980 4.340 -0.003 0.000 0.262 266 L C -0.489 176.395 176.870 0.024 0.000 1.006 266 L CA -0.381 54.479 54.840 0.033 0.000 0.818 266 L CB 1.816 43.892 42.059 0.027 0.000 1.354 266 L HN 0.645 nan 8.230 nan 0.000 0.415 267 I N 3.096 123.659 120.570 -0.012 0.000 2.439 267 I HA 0.357 4.525 4.170 -0.003 0.000 0.285 267 I C -2.162 173.901 176.117 -0.089 0.000 1.021 267 I CA -1.723 59.558 61.300 -0.030 0.000 1.091 267 I CB 2.084 40.076 38.000 -0.012 0.000 1.242 267 I HN 0.386 nan 8.210 nan 0.000 0.439 268 P HA -0.005 nan 4.420 nan 0.000 0.261 268 P C 0.931 178.160 177.300 -0.119 0.000 1.165 268 P CA 0.719 63.680 63.100 -0.232 0.000 0.759 268 P CB 0.366 31.871 31.700 -0.325 0.000 0.772 269 G N 1.199 109.941 108.800 -0.096 0.000 2.187 269 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.261 269 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.261 269 G C 0.115 174.993 174.900 -0.037 0.000 1.000 269 G CA 0.360 45.427 45.100 -0.055 0.000 0.718 269 G HN 0.550 nan 8.290 nan 0.000 0.519 270 K N -0.526 119.851 120.400 -0.038 0.000 2.480 270 K HA 0.563 4.881 4.320 -0.003 0.000 0.258 270 K C -2.628 173.960 176.600 -0.020 0.000 0.990 270 K CA -2.071 54.202 56.287 -0.024 0.000 0.857 270 K CB 1.301 33.790 32.500 -0.019 0.000 1.384 270 K HN -0.057 nan 8.250 nan 0.000 0.446 271 P HA 0.112 nan 4.420 nan 0.000 0.269 271 P C -0.809 176.487 177.300 -0.008 0.000 1.215 271 P CA -0.265 62.829 63.100 -0.011 0.000 0.780 271 P CB 0.367 32.062 31.700 -0.009 0.000 0.898 272 A N 3.986 126.801 122.820 -0.007 0.000 2.498 272 A HA 0.357 4.675 4.320 -0.003 0.000 0.239 272 A C -1.972 175.612 177.584 -0.001 0.000 1.068 272 A CA -0.898 51.137 52.037 -0.003 0.000 0.766 272 A CB -1.202 17.795 19.000 -0.004 0.000 1.003 272 A HN 0.417 nan 8.150 nan 0.000 0.497 273 P HA 0.207 nan 4.420 nan 0.000 0.271 273 P C -0.576 176.721 177.300 -0.005 0.000 1.216 273 P CA -0.122 62.987 63.100 0.014 0.000 0.776 273 P CB 0.588 32.311 31.700 0.038 0.000 0.881 274 V N 4.998 124.907 119.914 -0.008 0.000 2.405 274 V HA 0.053 4.171 4.120 -0.003 0.000 0.264 274 V C 1.607 177.673 176.094 -0.046 0.000 1.048 274 V CA 0.352 62.632 62.300 -0.035 0.000 0.966 274 V CB -0.006 31.802 31.823 -0.026 0.000 1.015 274 V HN 0.488 nan 8.190 nan 0.000 0.477 275 L N 5.089 126.241 121.223 -0.117 0.000 2.500 275 L HA 0.418 4.756 4.340 -0.003 0.000 0.219 275 L C 0.449 177.166 176.870 -0.256 0.000 1.057 275 L CA 0.590 55.329 54.840 -0.168 0.000 0.854 275 L CB 0.359 42.257 42.059 -0.268 0.000 1.078 275 L HN 0.440 nan 8.230 nan 0.000 0.480 276 I N 0.987 121.389 120.570 -0.280 0.000 2.495 276 I HA 0.143 4.311 4.170 -0.003 0.000 0.277 276 I C 0.394 176.442 176.117 -0.116 0.000 1.045 276 I CA -0.403 60.760 61.300 -0.229 0.000 1.135 276 I CB 1.575 39.389 38.000 -0.312 0.000 1.241 276 I HN 0.072 nan 8.210 nan 0.000 0.469 277 T N 0.104 114.617 114.554 -0.069 0.000 2.748 277 T HA 0.066 4.414 4.350 -0.003 0.000 0.304 277 T C 1.106 175.795 174.700 -0.019 0.000 1.041 277 T CA -0.245 61.833 62.100 -0.037 0.000 1.033 277 T CB 1.509 70.363 68.868 -0.023 0.000 0.995 277 T HN 0.696 nan 8.240 nan 0.000 0.536 278 E N 0.249 120.451 120.200 0.004 0.000 2.077 278 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 278 E C 1.038 177.653 176.600 0.025 0.000 0.989 278 E CA 0.866 57.294 56.400 0.045 0.000 0.800 278 E CB 0.006 29.749 29.700 0.072 0.000 0.746 278 E HN 0.798 nan 8.360 nan 0.000 0.452 282 T N 1.831 116.342 114.554 -0.072 0.000 2.803 282 T HA 0.001 4.349 4.350 -0.003 0.000 0.269 282 T C 0.935 175.571 174.700 -0.105 0.000 1.052 282 T CA 2.097 64.061 62.100 -0.226 0.000 1.136 282 T CB -0.275 68.384 68.868 -0.348 0.000 0.864 282 T HN 0.666 nan 8.240 nan 0.000 0.467 286 P HA 0.108 nan 4.420 nan 0.000 0.268 286 P C 0.625 177.977 177.300 0.086 0.000 1.205 286 P CA 0.744 63.882 63.100 0.064 0.000 0.771 286 P CB 0.708 32.436 31.700 0.047 0.000 0.858 287 G N 1.247 110.106 108.800 0.099 0.000 2.213 287 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.236 287 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.236 287 G C 0.478 175.532 174.900 0.256 0.000 0.991 287 G CA 0.037 45.226 45.100 0.149 0.000 0.629 287 G HN 0.596 nan 8.290 nan 0.000 0.517 288 S N -0.631 115.171 115.700 0.170 0.000 2.600 288 S HA 0.588 5.056 4.470 -0.003 0.000 0.265 288 S C 0.284 174.924 174.600 0.068 0.000 1.325 288 S CA 0.382 58.637 58.200 0.093 0.000 1.002 288 S CB 2.081 65.301 63.200 0.032 0.000 0.921 288 S HN 1.644 nan 8.310 nan 0.000 0.554 289 V N 1.994 121.906 119.914 -0.003 0.000 2.841 289 V HA 0.676 4.794 4.120 -0.003 0.000 0.310 289 V C -1.362 174.731 176.094 -0.003 0.000 1.090 289 V CA -0.822 61.491 62.300 0.022 0.000 0.930 289 V CB 1.505 33.368 31.823 0.067 0.000 1.014 289 V HN 0.789 nan 8.190 nan 0.000 0.425 290 I N 6.456 127.028 120.570 0.003 0.000 2.378 290 I HA 0.499 4.667 4.170 -0.003 0.000 0.291 290 I C -0.679 175.435 176.117 -0.005 0.000 0.992 290 I CA -0.656 60.640 61.300 -0.006 0.000 1.154 290 I CB 1.871 39.854 38.000 -0.027 0.000 1.315 290 I HN 0.437 nan 8.210 nan 0.000 0.448 291 I N 5.111 125.687 120.570 0.010 0.000 2.337 291 I HA 0.191 4.359 4.170 -0.003 0.000 0.285 291 I C -0.295 175.826 176.117 0.007 0.000 1.041 291 I CA -0.218 61.092 61.300 0.016 0.000 1.199 291 I CB 0.926 38.954 38.000 0.046 0.000 1.370 291 I HN 0.517 nan 8.210 nan 0.000 0.470 292 D N 7.106 127.497 120.400 -0.016 0.000 2.456 292 D HA 0.206 4.843 4.640 -0.003 0.000 0.219 292 D C 1.061 177.361 176.300 -0.000 0.000 1.126 292 D CA -0.217 53.770 54.000 -0.022 0.000 0.890 292 D CB 0.929 41.702 40.800 -0.045 0.000 1.025 292 D HN 0.423 nan 8.370 nan 0.000 0.511 293 L N 2.174 123.409 121.223 0.021 0.000 2.465 293 L HA -0.006 4.332 4.340 -0.003 0.000 0.224 293 L C 1.798 178.685 176.870 0.029 0.000 1.145 293 L CA 0.557 55.419 54.840 0.036 0.000 0.834 293 L CB -0.035 42.056 42.059 0.053 0.000 0.944 293 L HN 0.362 nan 8.230 nan 0.000 0.451 294 A N -1.034 121.795 122.820 0.015 0.000 2.423 294 A HA 0.076 4.394 4.320 -0.003 0.000 0.246 294 A C 1.982 179.565 177.584 -0.003 0.000 1.278 294 A CA 0.052 52.095 52.037 0.010 0.000 0.903 294 A CB -0.069 18.936 19.000 0.008 0.000 0.997 294 A HN 0.115 nan 8.150 nan 0.000 0.510 295 V N 0.357 120.267 119.914 -0.007 0.000 2.453 295 V HA -0.288 3.830 4.120 -0.003 0.000 0.252 295 V C 2.035 178.122 176.094 -0.012 0.000 1.068 295 V CA 2.782 65.073 62.300 -0.015 0.000 1.070 295 V CB -0.387 31.423 31.823 -0.021 0.000 0.664 295 V HN 0.748 nan 8.190 nan 0.000 0.461 296 E N -0.162 120.034 120.200 -0.006 0.000 2.347 296 E HA 0.036 4.384 4.350 -0.003 0.000 0.196 296 E C 1.726 178.320 176.600 -0.010 0.000 1.008 296 E CA 0.858 57.252 56.400 -0.009 0.000 0.852 296 E CB -0.166 29.529 29.700 -0.009 0.000 0.783 296 E HN 0.663 nan 8.360 nan 0.000 0.505 297 A N -0.129 122.687 122.820 -0.007 0.000 2.460 297 A HA 0.460 4.778 4.320 -0.003 0.000 0.258 297 A C 1.322 178.899 177.584 -0.011 0.000 1.300 297 A CA 0.526 52.558 52.037 -0.009 0.000 0.913 297 A CB 0.087 19.084 19.000 -0.005 0.000 1.031 297 A HN 0.286 nan 8.150 nan 0.000 0.512 298 G N -1.856 106.936 108.800 -0.014 0.000 2.352 298 G HA2 0.332 4.290 3.960 -0.003 0.000 0.204 298 G HA3 0.332 4.290 3.960 -0.003 0.000 0.204 298 G C 1.191 176.079 174.900 -0.021 0.000 1.004 298 G CA 0.386 45.476 45.100 -0.016 0.000 0.648 298 G HN 2.421 nan 8.290 nan 0.000 0.491 299 G N -0.542 108.245 108.800 -0.021 0.000 2.785 299 G HA2 0.046 4.004 3.960 -0.003 0.000 0.686 299 G HA3 0.046 4.004 3.960 -0.003 0.000 0.686 299 G C 0.060 174.936 174.900 -0.041 0.000 1.155 299 G CA 0.424 45.506 45.100 -0.031 0.000 0.760 299 G HN 0.964 nan 8.290 nan 0.000 0.624 300 N N -0.812 117.854 118.700 -0.058 0.000 2.463 300 N HA 0.198 4.936 4.740 -0.003 0.000 0.181 300 N C 0.605 176.043 175.510 -0.120 0.000 1.078 300 N CA 0.865 53.862 53.050 -0.087 0.000 0.902 300 N CB 0.565 38.979 38.487 -0.122 0.000 0.970 300 N HN 0.688 nan 8.380 nan 0.000 0.451 301 C N 1.073 120.313 119.300 -0.100 0.000 2.396 301 C HA 0.401 4.859 4.460 -0.003 0.000 0.321 301 C C -1.516 173.439 174.990 -0.059 0.000 1.233 301 C CA -2.073 56.890 59.018 -0.092 0.000 1.440 301 C CB 1.201 28.881 27.740 -0.100 0.000 2.110 301 C HN 0.217 nan 8.230 nan 0.000 0.473 302 P HA -0.060 nan 4.420 nan 0.000 0.221 302 P C 1.288 178.570 177.300 -0.031 0.000 1.150 302 P CA 1.308 64.388 63.100 -0.032 0.000 0.800 302 P CB 0.086 31.773 31.700 -0.023 0.000 0.787 303 L N -1.051 120.152 121.223 -0.033 0.000 2.376 303 L HA 0.017 4.355 4.340 -0.003 0.000 0.219 303 L C 1.508 178.350 176.870 -0.045 0.000 1.133 303 L CA 0.258 55.075 54.840 -0.038 0.000 0.816 303 L CB -0.725 41.311 42.059 -0.039 0.000 0.933 303 L HN -0.047 nan 8.230 nan 0.000 0.449 304 S N 0.607 116.279 115.700 -0.047 0.000 2.560 304 S HA 0.084 4.552 4.470 -0.003 0.000 0.284 304 S C -0.019 174.554 174.600 -0.046 0.000 1.327 304 S CA -0.084 58.086 58.200 -0.051 0.000 1.055 304 S CB 0.250 63.419 63.200 -0.051 0.000 0.868 304 S HN 0.239 nan 8.310 nan 0.000 0.506 305 E N 4.192 124.362 120.200 -0.050 0.000 2.241 305 E HA 0.310 4.658 4.350 -0.003 0.000 0.263 305 E C -2.654 173.920 176.600 -0.043 0.000 0.882 305 E CA -2.305 54.071 56.400 -0.041 0.000 0.769 305 E CB 1.634 31.311 29.700 -0.039 0.000 1.185 305 E HN 0.416 nan 8.360 nan 0.000 0.415 306 P HA -0.078 nan 4.420 nan 0.000 0.261 306 P C 0.822 178.113 177.300 -0.016 0.000 1.183 306 P CA 0.992 64.079 63.100 -0.022 0.000 0.761 306 P CB 0.467 32.158 31.700 -0.015 0.000 0.785 307 G N 2.177 110.974 108.800 -0.004 0.000 2.184 307 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.264 307 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.264 307 G C 0.066 174.968 174.900 0.004 0.000 0.975 307 G CA 0.322 45.439 45.100 0.028 0.000 0.642 307 G HN 0.582 nan 8.290 nan 0.000 0.536 308 K N -0.788 119.576 120.400 -0.060 0.000 2.395 308 K HA 0.779 5.096 4.320 -0.003 0.000 0.245 308 K C -0.370 176.143 176.600 -0.144 0.000 1.017 308 K CA -1.060 55.183 56.287 -0.073 0.000 0.852 308 K CB 1.906 34.379 32.500 -0.045 0.000 1.311 308 K HN 0.096 nan 8.250 nan 0.000 0.452 309 I N 2.059 122.569 120.570 -0.100 0.000 2.328 309 I HA 0.229 4.397 4.170 -0.003 0.000 0.287 309 I C -0.780 175.305 176.117 -0.054 0.000 1.012 309 I CA -0.993 60.252 61.300 -0.092 0.000 1.195 309 I CB 1.526 39.495 38.000 -0.052 0.000 1.350 309 I HN 0.126 nan 8.210 nan 0.000 0.464 310 V N 7.353 127.232 119.914 -0.058 0.000 2.427 310 V HA 0.308 4.426 4.120 -0.003 0.000 0.286 310 V C 0.112 176.178 176.094 -0.046 0.000 1.034 310 V CA -0.666 61.604 62.300 -0.051 0.000 0.893 310 V CB 1.925 33.713 31.823 -0.058 0.000 0.982 310 V HN 0.376 nan 8.190 nan 0.000 0.452 311 V N 5.577 125.464 119.914 -0.045 0.000 2.328 311 V HA 0.556 4.674 4.120 -0.003 0.000 0.278 311 V C 0.086 176.131 176.094 -0.081 0.000 1.021 311 V CA -0.539 61.736 62.300 -0.042 0.000 0.838 311 V CB 1.179 32.988 31.823 -0.023 0.000 0.999 311 V HN 0.699 nan 8.190 nan 0.000 0.447 312 K N 2.600 122.935 120.400 -0.108 0.000 2.468 312 K HA 0.427 4.745 4.320 -0.003 0.000 0.252 312 K C -0.058 176.426 176.600 -0.194 0.000 0.932 312 K CA -0.729 55.407 56.287 -0.252 0.000 0.794 312 K CB 1.243 33.540 32.500 -0.339 0.000 1.241 312 K HN 0.744 nan 8.250 nan 0.000 0.428 313 H N 0.957 120.026 119.070 -0.002 0.000 2.690 313 H HA -0.231 4.323 4.556 -0.003 0.000 0.309 313 H C 0.878 176.210 175.328 0.006 0.000 1.138 313 H CA 1.442 57.491 56.048 0.000 0.000 1.142 313 H CB -1.509 28.252 29.762 -0.002 0.000 1.410 313 H HN 1.059 nan 8.280 nan 0.000 0.409 314 G N -1.721 107.125 108.800 0.075 0.000 2.184 314 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.264 314 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.264 314 G C 0.299 175.233 174.900 0.058 0.000 0.975 314 G CA 0.348 45.484 45.100 0.059 0.000 0.642 314 G HN 0.545 nan 8.290 nan 0.000 0.536 315 V N 1.003 120.950 119.914 0.055 0.000 2.435 315 V HA 0.442 4.560 4.120 -0.003 0.000 0.290 315 V C 0.516 176.624 176.094 0.024 0.000 1.030 315 V CA -0.846 61.483 62.300 0.048 0.000 0.881 315 V CB 1.745 33.601 31.823 0.055 0.000 0.983 315 V HN 0.262 nan 8.190 nan 0.000 0.445 316 K N 4.604 125.024 120.400 0.034 0.000 2.276 316 K HA 0.498 4.816 4.320 -0.003 0.000 0.285 316 K C -1.035 175.566 176.600 0.002 0.000 1.062 316 K CA -0.314 55.986 56.287 0.020 0.000 0.918 316 K CB 0.937 33.464 32.500 0.045 0.000 1.055 316 K HN 0.464 nan 8.250 nan 0.000 0.477 317 I N 3.761 124.317 120.570 -0.023 0.000 2.337 317 I HA 0.091 4.259 4.170 -0.003 0.000 0.285 317 I C -0.403 175.674 176.117 -0.066 0.000 1.041 317 I CA -0.596 60.680 61.300 -0.039 0.000 1.199 317 I CB 1.388 39.361 38.000 -0.045 0.000 1.370 317 I HN 0.181 nan 8.210 nan 0.000 0.470 318 V N 5.367 125.236 119.914 -0.075 0.000 2.406 318 V HA 0.557 4.675 4.120 -0.003 0.000 0.272 318 V C 0.948 176.940 176.094 -0.170 0.000 1.043 318 V CA -0.253 61.955 62.300 -0.153 0.000 0.915 318 V CB 1.128 32.886 31.823 -0.109 0.000 0.988 318 V HN 0.900 nan 8.190 nan 0.000 0.466 319 G N 3.521 112.174 108.800 -0.245 0.000 4.951 319 G HA2 0.218 4.176 3.960 -0.003 0.000 0.282 319 G HA3 0.218 4.176 3.960 -0.003 0.000 0.282 319 G C 0.028 174.856 174.900 -0.121 0.000 1.301 319 G CA -0.450 44.567 45.100 -0.139 0.000 0.975 319 G HN 0.687 nan 8.290 nan 0.000 0.589 320 H N 1.420 120.487 119.070 -0.005 0.000 2.972 320 H HA 0.084 4.637 4.556 -0.004 0.000 0.343 320 H C 1.076 176.397 175.328 -0.012 0.000 1.054 320 H CA 0.960 57.002 56.048 -0.010 0.000 1.412 320 H CB 0.917 30.671 29.762 -0.013 0.000 1.385 320 H HN 0.399 nan 8.280 nan 0.000 0.600 321 T N -0.365 114.262 114.554 0.122 0.000 2.874 321 T HA 0.057 4.405 4.350 -0.003 0.000 0.281 321 T C 0.701 175.425 174.700 0.040 0.000 0.994 321 T CA -1.003 61.128 62.100 0.052 0.000 1.015 321 T CB 0.784 69.666 68.868 0.022 0.000 1.028 321 T HN 0.632 nan 8.240 nan 0.000 0.523 322 N N 0.468 119.176 118.700 0.013 0.000 2.650 322 N HA -0.156 4.582 4.740 -0.003 0.000 0.272 322 N C 0.688 176.200 175.510 0.003 0.000 1.058 322 N CA 0.655 53.702 53.050 -0.004 0.000 0.765 322 N CB -1.326 37.144 38.487 -0.029 0.000 0.902 322 N HN 0.564 nan 8.380 nan 0.000 0.551 323 V N 1.630 121.559 119.914 0.026 0.000 2.343 323 V HA -0.150 3.968 4.120 -0.003 0.000 0.247 323 V C -0.480 175.627 176.094 0.021 0.000 1.051 323 V CA 2.116 64.433 62.300 0.028 0.000 1.036 323 V CB -0.915 30.941 31.823 0.055 0.000 0.654 323 V HN 0.436 nan 8.190 nan 0.000 0.451 324 P HA -0.168 nan 4.420 nan 0.000 0.217 324 P C 1.994 179.297 177.300 0.004 0.000 1.148 324 P CA 1.938 65.058 63.100 0.034 0.000 0.828 324 P CB -0.096 31.634 31.700 0.050 0.000 0.783 325 S N -1.160 114.528 115.700 -0.021 0.000 2.481 325 S HA -0.057 4.411 4.470 -0.003 0.000 0.231 325 S C 1.731 176.304 174.600 -0.046 0.000 0.996 325 S CA 0.583 58.758 58.200 -0.042 0.000 0.942 325 S CB -0.582 62.584 63.200 -0.055 0.000 0.768 325 S HN 0.052 nan 8.310 nan 0.000 0.520 326 R N 0.108 120.579 120.500 -0.048 0.000 2.280 326 R HA 0.074 4.412 4.340 -0.003 0.000 0.207 326 R C 0.347 176.631 176.300 -0.026 0.000 1.043 326 R CA 0.778 56.837 56.100 -0.068 0.000 1.006 326 R CB 0.138 30.374 30.300 -0.106 0.000 0.885 326 R HN 0.297 nan 8.270 nan 0.000 0.467 327 V N -0.424 119.492 119.914 0.005 0.000 2.778 327 V HA 0.267 4.385 4.120 -0.003 0.000 0.356 327 V C 1.000 177.096 176.094 0.004 0.000 1.283 327 V CA -0.042 62.274 62.300 0.027 0.000 1.247 327 V CB 0.649 32.512 31.823 0.067 0.000 1.408 327 V HN 0.155 nan 8.190 nan 0.000 0.620 328 A N 1.122 123.934 122.820 -0.014 0.000 1.972 328 A HA -0.019 4.299 4.320 -0.003 0.000 0.219 328 A C 2.256 179.831 177.584 -0.015 0.000 1.169 328 A CA 2.027 54.050 52.037 -0.022 0.000 0.635 328 A CB -0.109 18.869 19.000 -0.037 0.000 0.810 328 A HN 0.818 nan 8.150 nan 0.000 0.446 329 A N -1.078 121.735 122.820 -0.012 0.000 2.119 329 A HA -0.008 4.310 4.320 -0.003 0.000 0.217 329 A C 1.587 179.167 177.584 -0.007 0.000 1.153 329 A CA 1.573 53.605 52.037 -0.009 0.000 0.692 329 A CB -0.196 18.798 19.000 -0.010 0.000 0.799 329 A HN 0.405 nan 8.150 nan 0.000 0.458 330 D N -1.039 119.355 120.400 -0.010 0.000 2.379 330 D HA 0.239 4.877 4.640 -0.003 0.000 0.218 330 D C 2.113 178.418 176.300 0.009 0.000 1.006 330 D CA 0.986 54.978 54.000 -0.014 0.000 0.893 330 D CB 0.014 40.787 40.800 -0.045 0.000 1.019 330 D HN 0.315 nan 8.370 nan 0.000 0.503 331 A N 0.349 123.180 122.820 0.018 0.000 1.968 331 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 331 A C 2.301 179.930 177.584 0.075 0.000 1.169 331 A CA 1.415 53.480 52.037 0.048 0.000 0.638 331 A CB -0.316 18.708 19.000 0.040 0.000 0.812 331 A HN 0.111 nan 8.150 nan 0.000 0.446 332 S N 0.461 116.183 115.700 0.037 0.000 2.348 332 S HA -0.084 4.384 4.470 -0.003 0.000 0.221 332 S C -0.313 174.342 174.600 0.092 0.000 1.033 332 S CA 1.595 59.822 58.200 0.046 0.000 1.010 332 S CB -1.122 62.083 63.200 0.007 0.000 0.891 332 S HN 0.562 nan 8.310 nan 0.000 0.442 333 P HA -0.032 nan 4.420 nan 0.000 0.218 333 P C 1.340 178.679 177.300 0.065 0.000 1.149 333 P CA 0.934 64.072 63.100 0.064 0.000 0.817 333 P CB -0.192 31.531 31.700 0.039 0.000 0.785 334 L N -2.219 119.042 121.223 0.064 0.000 2.044 334 L HA -0.101 4.237 4.340 -0.003 0.000 0.205 334 L C 2.669 179.569 176.870 0.051 0.000 1.075 334 L CA 1.280 56.147 54.840 0.045 0.000 0.747 334 L CB -0.968 41.113 42.059 0.037 0.000 0.903 334 L HN -0.125 nan 8.230 nan 0.000 0.435 335 F N 0.825 120.746 119.950 -0.048 0.000 2.134 335 F HA -0.239 4.287 4.527 -0.003 0.000 0.299 335 F C 2.504 178.224 175.800 -0.133 0.000 1.097 335 F CA 1.340 59.291 58.000 -0.082 0.000 1.264 335 F CB -0.090 38.874 39.000 -0.059 0.000 1.001 335 F HN 0.005 nan 8.300 nan 0.000 0.479 336 A N 0.279 123.203 122.820 0.174 0.000 1.908 336 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 336 A C 2.239 179.798 177.584 -0.041 0.000 1.181 336 A CA 1.783 53.865 52.037 0.075 0.000 0.627 336 A CB -0.590 18.511 19.000 0.168 0.000 0.818 336 A HN 0.381 nan 8.150 nan 0.000 0.445 337 K N -0.272 120.118 120.400 -0.016 0.000 2.097 337 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 337 K C 1.702 178.241 176.600 -0.100 0.000 1.050 337 K CA 1.457 57.727 56.287 -0.027 0.000 0.938 337 K CB -0.404 32.093 32.500 -0.004 0.000 0.718 337 K HN 0.634 nan 8.250 nan 0.000 0.442 338 N N 1.181 119.770 118.700 -0.185 0.000 2.069 338 N HA -0.141 4.597 4.740 -0.003 0.000 0.191 338 N C 1.970 177.310 175.510 -0.284 0.000 1.031 338 N CA 0.855 53.756 53.050 -0.249 0.000 0.852 338 N CB -0.162 38.086 38.487 -0.397 0.000 1.018 338 N HN 0.029 nan 8.380 nan 0.000 0.423 339 L N 0.329 121.265 121.223 -0.478 0.000 2.012 339 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 339 L C 2.311 178.972 176.870 -0.348 0.000 1.073 339 L CA 0.770 55.200 54.840 -0.684 0.000 0.748 339 L CB -0.387 40.767 42.059 -1.509 0.000 0.891 339 L HN 0.257 nan 8.230 nan 0.000 0.431 340 L N 0.040 121.163 121.223 -0.168 0.000 2.083 340 L HA -0.184 4.154 4.340 -0.003 0.000 0.209 340 L C 2.201 179.135 176.870 0.107 0.000 1.083 340 L CA 1.743 56.686 54.840 0.172 0.000 0.752 340 L CB -0.714 41.470 42.059 0.207 0.000 0.899 340 L HN 0.259 nan 8.230 nan 0.000 0.433 341 N N -0.862 117.863 118.700 0.041 0.000 2.244 341 N HA -0.201 4.537 4.740 -0.003 0.000 0.183 341 N C 1.749 177.301 175.510 0.071 0.000 1.016 341 N CA 1.492 54.565 53.050 0.039 0.000 0.866 341 N CB -0.521 37.973 38.487 0.012 0.000 0.980 341 N HN 0.468 nan 8.380 nan 0.000 0.430 342 F N 1.295 121.208 119.950 -0.061 0.000 2.163 342 F HA 0.054 4.579 4.527 -0.003 0.000 0.297 342 F C 2.048 177.895 175.800 0.078 0.000 1.094 342 F CA 0.723 58.700 58.000 -0.039 0.000 1.290 342 F CB -0.248 38.669 39.000 -0.139 0.000 1.017 342 F HN -0.036 nan 8.300 nan 0.000 0.483 343 L N -0.879 120.341 121.223 -0.006 0.000 2.249 343 L HA -0.051 4.287 4.340 -0.003 0.000 0.207 343 L C 2.169 179.100 176.870 0.102 0.000 1.090 343 L CA 1.273 56.135 54.840 0.036 0.000 0.802 343 L CB -0.714 41.526 42.059 0.301 0.000 0.947 343 L HN 0.073 nan 8.230 nan 0.000 0.453 344 T N 1.145 115.746 114.554 0.079 0.000 2.665 344 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 344 T C -0.678 173.993 174.700 -0.049 0.000 1.035 344 T CA 1.944 64.076 62.100 0.054 0.000 1.151 344 T CB -1.233 67.663 68.868 0.047 0.000 0.862 344 T HN 0.333 nan 8.240 nan 0.000 0.438 345 P HA -0.084 nan 4.420 nan 0.000 0.223 345 P C 0.886 177.883 177.300 -0.504 0.000 1.144 345 P CA 1.095 63.971 63.100 -0.373 0.000 0.783 345 P CB -0.153 31.242 31.700 -0.507 0.000 0.771 346 H N -2.153 116.865 119.070 -0.086 0.000 2.551 346 H HA 0.200 4.755 4.556 -0.003 0.000 0.271 346 H C 0.297 175.613 175.328 -0.021 0.000 0.984 346 H CA 0.007 56.012 56.048 -0.071 0.000 1.164 346 H CB 0.349 30.035 29.762 -0.127 0.000 1.437 346 H HN -0.005 nan 8.280 nan 0.000 0.550 347 V N 2.117 122.068 119.914 0.061 0.000 2.432 347 V HA 0.083 4.201 4.120 -0.003 0.000 0.275 347 V C 0.602 176.693 176.094 -0.005 0.000 1.043 347 V CA 0.104 62.432 62.300 0.046 0.000 0.925 347 V CB 2.326 34.208 31.823 0.098 0.000 0.985 347 V HN 0.385 nan 8.190 nan 0.000 0.466 348 D N 2.552 122.939 120.400 -0.023 0.000 2.736 348 D HA 0.149 4.787 4.640 -0.003 0.000 0.146 348 D C 0.512 176.792 176.300 -0.035 0.000 1.409 348 D CA -0.359 53.625 54.000 -0.028 0.000 1.559 348 D CB 0.608 41.394 40.800 -0.023 0.000 1.683 348 D HN 0.371 nan 8.370 nan 0.000 0.196 354 L N 2.351 123.520 121.223 -0.091 0.000 2.257 354 L HA 0.748 5.086 4.340 -0.003 0.000 0.290 354 L C -0.871 176.023 176.870 0.040 0.000 1.044 354 L CA -0.448 54.404 54.840 0.019 0.000 0.810 354 L CB 0.714 42.833 42.059 0.101 0.000 1.193 354 L HN 0.713 nan 8.230 nan 0.000 0.425 358 L N 1.973 123.226 121.223 0.050 0.000 2.129 358 L HA -0.196 4.142 4.340 -0.003 0.000 0.212 358 L C 1.072 177.984 176.870 0.069 0.000 1.087 358 L CA 1.484 56.363 54.840 0.064 0.000 0.757 358 L CB -0.184 41.913 42.059 0.063 0.000 0.896 358 L HN 0.641 nan 8.230 nan 0.000 0.434 359 E N -0.808 119.429 120.200 0.062 0.000 2.435 359 E HA -0.063 4.285 4.350 -0.003 0.000 0.195 359 E C 0.576 177.215 176.600 0.066 0.000 1.029 359 E CA 0.012 56.447 56.400 0.057 0.000 0.865 359 E CB -0.209 29.517 29.700 0.044 0.000 0.833 359 E HN 0.240 nan 8.360 nan 0.000 0.510 360 D N 1.221 121.672 120.400 0.085 0.000 2.458 360 D HA -0.100 4.538 4.640 -0.003 0.000 0.243 360 D C 0.858 177.217 176.300 0.097 0.000 1.146 360 D CA 0.281 54.339 54.000 0.098 0.000 0.877 360 D CB 0.869 41.770 40.800 0.168 0.000 1.176 360 D HN 0.117 nan 8.370 nan 0.000 0.461 361 E N 1.777 122.027 120.200 0.085 0.000 2.160 361 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 361 E C 1.513 178.183 176.600 0.117 0.000 0.991 361 E CA 1.567 58.019 56.400 0.086 0.000 0.810 361 E CB 0.186 29.924 29.700 0.064 0.000 0.742 361 E HN 0.687 nan 8.360 nan 0.000 0.466 362 T N -2.446 112.197 114.554 0.148 0.000 2.951 362 T HA -0.035 4.313 4.350 -0.003 0.000 0.268 362 T C 1.842 176.735 174.700 0.322 0.000 1.073 362 T CA 0.952 63.186 62.100 0.224 0.000 1.134 362 T CB -0.023 69.028 68.868 0.304 0.000 0.884 362 T HN -0.001 nan 8.240 nan 0.000 0.479 363 V N 2.473 122.530 119.914 0.238 0.000 2.331 363 V HA -0.076 4.042 4.120 -0.003 0.000 0.242 363 V C 3.184 179.446 176.094 0.281 0.000 1.034 363 V CA 1.761 64.196 62.300 0.225 0.000 1.027 363 V CB -0.699 31.128 31.823 0.008 0.000 0.667 363 V HN 0.725 nan 8.190 nan 0.000 0.457 364 S N 1.173 116.983 115.700 0.184 0.000 2.399 364 S HA -0.099 4.369 4.470 -0.003 0.000 0.231 364 S C 2.051 176.745 174.600 0.158 0.000 1.022 364 S CA 1.418 59.712 58.200 0.156 0.000 0.983 364 S CB -0.913 62.348 63.200 0.103 0.000 0.803 364 S HN 0.551 nan 8.310 nan 0.000 0.480 365 G N 0.362 109.253 108.800 0.152 0.000 2.443 365 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.219 365 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.219 365 G C 1.409 176.394 174.900 0.142 0.000 1.131 365 G CA 1.200 46.381 45.100 0.136 0.000 0.775 365 G HN 0.548 nan 8.290 nan 0.000 0.547 366 T N -0.896 113.756 114.554 0.162 0.000 3.014 366 T HA 0.089 4.437 4.350 -0.003 0.000 0.250 366 T C 0.972 175.779 174.700 0.178 0.000 1.060 366 T CA -0.250 61.924 62.100 0.122 0.000 1.040 366 T CB -0.145 68.758 68.868 0.059 0.000 0.971 366 T HN 0.201 nan 8.240 nan 0.000 0.497 367 C N 2.540 121.977 119.300 0.228 0.000 2.540 367 C HA 0.420 4.878 4.460 -0.003 0.000 0.377 367 C C 1.896 176.889 174.990 0.005 0.000 1.274 367 C CA -0.440 58.593 59.018 0.024 0.000 1.718 367 C CB -1.120 26.643 27.740 0.039 0.000 2.391 367 C HN 0.277 nan 8.230 nan 0.000 0.565 368 V N 4.625 124.500 119.914 -0.065 0.000 2.949 368 V HA 0.197 4.315 4.120 -0.003 0.000 0.245 368 V C 1.212 177.293 176.094 -0.023 0.000 1.086 368 V CA 1.500 63.788 62.300 -0.020 0.000 1.097 368 V CB 0.369 32.152 31.823 -0.068 0.000 0.762 368 V HN 0.925 nan 8.190 nan 0.000 0.470 369 T N 0.045 114.552 114.554 -0.079 0.000 2.932 369 T HA 0.607 4.955 4.350 -0.003 0.000 0.318 369 T C -1.335 173.304 174.700 -0.102 0.000 1.265 369 T CA -0.649 61.413 62.100 -0.062 0.000 1.036 369 T CB 1.668 70.511 68.868 -0.043 0.000 1.209 369 T HN 0.339 nan 8.240 nan 0.000 0.484 370 R N 3.135 123.596 120.500 -0.065 0.000 2.560 370 R HA 0.407 4.745 4.340 -0.003 0.000 0.267 370 R C -1.305 174.980 176.300 -0.026 0.000 1.150 370 R CA -0.274 55.789 56.100 -0.062 0.000 0.997 370 R CB 0.795 31.057 30.300 -0.064 0.000 1.250 370 R HN 0.722 nan 8.270 nan 0.000 0.433 371 D N 3.290 123.680 120.400 -0.016 0.000 2.772 371 D HA -0.172 4.466 4.640 -0.003 0.000 0.233 371 D C 0.727 177.025 176.300 -0.003 0.000 1.143 371 D CA 2.299 56.297 54.000 -0.003 0.000 0.700 371 D CB -1.079 39.723 40.800 0.003 0.000 1.076 371 D HN 1.119 nan 8.370 nan 0.000 0.430 372 G N -1.752 107.045 108.800 -0.006 0.000 2.159 372 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.256 372 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.256 372 G C 0.292 175.190 174.900 -0.003 0.000 0.977 372 G CA 0.519 45.617 45.100 -0.004 0.000 0.652 372 G HN 1.349 nan 8.290 nan 0.000 0.531 373 A N -0.173 122.644 122.820 -0.005 0.000 2.356 373 A HA 0.798 5.116 4.320 -0.003 0.000 0.310 373 A C -0.024 177.558 177.584 -0.003 0.000 1.075 373 A CA -0.664 51.371 52.037 -0.002 0.000 0.746 373 A CB 1.043 20.043 19.000 0.000 0.000 1.221 373 A HN 0.666 nan 8.150 nan 0.000 0.443 374 I N 3.512 124.084 120.570 0.003 0.000 2.379 374 I HA 0.099 4.267 4.170 -0.003 0.000 0.290 374 I C 0.946 177.075 176.117 0.022 0.000 1.063 374 I CA -0.146 61.161 61.300 0.011 0.000 1.351 374 I CB 1.320 39.330 38.000 0.017 0.000 1.410 374 I HN 0.493 nan 8.210 nan 0.000 0.505 375 V N 4.995 124.928 119.914 0.032 0.000 2.599 375 V HA -0.085 4.033 4.120 -0.003 0.000 0.245 375 V C 0.684 176.820 176.094 0.070 0.000 1.046 375 V CA 1.140 63.464 62.300 0.040 0.000 1.065 375 V CB -0.511 31.336 31.823 0.040 0.000 0.703 375 V HN 0.677 nan 8.190 nan 0.000 0.464 376 H N 1.456 120.520 119.070 -0.010 0.000 2.675 376 H HA 0.391 4.946 4.556 -0.003 0.000 0.258 376 H C -2.823 172.501 175.328 -0.008 0.000 1.271 376 H CA -2.943 53.102 56.048 -0.006 0.000 1.462 376 H CB 1.083 30.843 29.762 -0.004 0.000 1.467 376 H HN 0.212 nan 8.280 nan 0.000 0.501 377 P HA 0.119 nan 4.420 nan 0.000 0.269 377 P C -0.226 177.163 177.300 0.147 0.000 1.209 377 P CA -0.320 62.859 63.100 0.132 0.000 0.776 377 P CB 0.596 32.337 31.700 0.069 0.000 0.876 378 A N 2.735 125.593 122.820 0.064 0.000 2.555 378 A HA 0.049 4.367 4.320 -0.003 0.000 0.233 378 A C 0.137 177.749 177.584 0.047 0.000 1.060 378 A CA -0.120 51.937 52.037 0.033 0.000 0.759 378 A CB -0.519 18.488 19.000 0.012 0.000 0.995 378 A HN 0.588 nan 8.150 nan 0.000 0.506 379 L N 2.324 123.569 121.223 0.036 0.000 2.462 379 L HA 0.296 4.634 4.340 -0.003 0.000 0.272 379 L C 0.356 177.239 176.870 0.020 0.000 1.166 379 L CA 1.246 56.107 54.840 0.036 0.000 0.880 379 L CB 0.438 42.513 42.059 0.027 0.000 1.142 379 L HN 0.681 nan 8.230 nan 0.000 0.473 380 T N 4.689 119.255 114.554 0.020 0.000 2.770 380 T HA 0.595 4.943 4.350 -0.003 0.000 0.283 380 T C 0.421 175.126 174.700 0.008 0.000 0.988 380 T CA -0.299 61.808 62.100 0.012 0.000 0.957 380 T CB 1.252 70.128 68.868 0.012 0.000 0.930 380 T HN 0.826 nan 8.240 nan 0.000 0.443 381 G N 2.218 111.021 108.800 0.005 0.000 2.634 381 G HA2 0.494 4.452 3.960 -0.003 0.000 0.255 381 G HA3 0.494 4.452 3.960 -0.003 0.000 0.255 381 G C -0.633 174.268 174.900 0.003 0.000 1.205 381 G CA -0.530 44.571 45.100 0.003 0.000 0.884 381 G HN 0.688 nan 8.290 nan 0.000 0.549 382 Q N -1.036 118.765 119.800 0.002 0.000 2.451 382 Q HA 0.569 4.907 4.340 -0.003 0.000 0.281 382 Q C -0.632 175.368 176.000 0.001 0.000 1.099 382 Q CA -1.116 54.688 55.803 0.002 0.000 0.806 382 Q CB 2.387 31.126 28.738 0.002 0.000 1.419 382 Q HN 0.627 nan 8.270 nan 0.000 0.427 383 G N 0.631 109.431 108.800 0.001 0.000 3.102 383 G HA2 0.529 4.487 3.960 -0.003 0.000 0.345 383 G HA3 0.529 4.487 3.960 -0.003 0.000 0.345 383 G C 0.326 175.226 174.900 0.001 0.000 1.200 383 G CA 0.166 45.267 45.100 0.001 0.000 1.163 383 G HN 0.861 nan 8.290 nan 0.000 0.465 384 A N 0.000 122.821 122.820 0.001 0.000 2.254 384 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 384 A CA 0.000 52.038 52.037 0.002 0.000 0.836 384 A CB 0.000 19.001 19.000 0.002 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486