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 1y9e_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLFQALQAE KNADDVSVHV KTISTEDLPK DGVLIKVAYS GINYKDGLAG DATA SEQUENCE KAGGNIVREY PLILGIDAAG TVVSSNDPRF AEGDEVIATS YELGVSRDGG DATA SEQUENCE LSEYASVPGD WLVPLPQNLS LKEAXVYGTA GFTAALSVHR LEQNGLSPEK DATA SEQUENCE GSVLVTGATG GVGGIAVSXL NKRGYDVVAS TGNREAADYL KQLGASEVIS DATA SEQUENCE REDVYDGTLK ALSKQQWQGA VDPVGGKQLA SLLSKIQYGG SVAVSGLTGG DATA SEQUENCE GEVPATVYPF ILRGVSLLGI DSVYCPXDVR AAVWERXSSD LKPDQLLTIV DATA SEQUENCE DREVSLEETP GALKDILQNR IQGRVIVKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.167 63.200 -0.056 0.000 0.593 3 T N 1.384 115.901 114.554 -0.062 0.000 2.916 3 T HA 0.765 5.118 4.350 0.003 0.000 0.292 3 T C -1.844 172.867 174.700 0.019 0.000 1.064 3 T CA -0.528 61.544 62.100 -0.047 0.000 1.011 3 T CB 1.382 70.181 68.868 -0.114 0.000 1.152 3 T HN 0.282 nan 8.240 nan 0.000 0.510 4 L N 3.908 125.153 121.223 0.037 0.000 2.322 4 L HA 0.802 5.144 4.340 0.003 0.000 0.281 4 L C -0.538 176.420 176.870 0.147 0.000 1.014 4 L CA -0.454 54.382 54.840 -0.007 0.000 0.815 4 L CB 1.387 43.417 42.059 -0.047 0.000 1.247 4 L HN 0.794 nan 8.230 nan 0.000 0.421 5 F N -0.439 119.537 119.950 0.043 0.000 2.923 5 F HA 0.724 5.253 4.527 0.004 0.000 0.323 5 F C -1.147 174.700 175.800 0.078 0.000 1.189 5 F CA -1.045 57.019 58.000 0.108 0.000 0.930 5 F CB 1.156 40.312 39.000 0.261 0.000 1.414 5 F HN 0.216 nan 8.300 nan 0.000 0.496 6 Q N 1.080 121.130 119.800 0.416 0.000 2.301 6 Q HA 0.828 5.170 4.340 0.003 0.000 0.267 6 Q C -1.151 175.022 176.000 0.289 0.000 1.035 6 Q CA -0.848 55.075 55.803 0.199 0.000 0.856 6 Q CB 2.015 30.842 28.738 0.150 0.000 1.337 6 Q HN 1.095 nan 8.270 nan 0.000 0.450 7 A N 1.606 124.518 122.820 0.154 0.000 2.565 7 A HA 0.422 4.744 4.320 0.003 0.000 0.298 7 A C -1.689 175.957 177.584 0.102 0.000 1.062 7 A CA -0.698 51.441 52.037 0.170 0.000 0.723 7 A CB 0.949 20.086 19.000 0.227 0.000 1.282 7 A HN 0.583 nan 8.150 nan 0.000 0.400 8 L N 2.155 123.430 121.223 0.087 0.000 2.385 8 L HA 0.467 4.809 4.340 0.003 0.000 0.285 8 L C 0.354 177.262 176.870 0.063 0.000 1.125 8 L CA 0.239 55.117 54.840 0.064 0.000 0.890 8 L CB 0.424 42.510 42.059 0.045 0.000 1.251 8 L HN 0.754 nan 8.230 nan 0.000 0.445 9 Q N 4.445 124.285 119.800 0.067 0.000 2.245 9 Q HA 0.707 5.049 4.340 0.003 0.000 0.256 9 Q C -0.992 175.045 176.000 0.062 0.000 0.942 9 Q CA -0.740 55.105 55.803 0.071 0.000 0.896 9 Q CB 1.734 30.516 28.738 0.074 0.000 1.272 9 Q HN 0.796 nan 8.270 nan 0.000 0.442 10 A N 2.694 125.573 122.820 0.099 0.000 2.260 10 A HA 0.619 4.941 4.320 0.003 0.000 0.308 10 A C -0.419 177.281 177.584 0.193 0.000 1.254 10 A CA 0.052 52.166 52.037 0.128 0.000 0.874 10 A CB 0.700 19.850 19.000 0.250 0.000 1.153 10 A HN 0.884 nan 8.150 nan 0.000 0.527 11 E N 1.591 121.829 120.200 0.064 0.000 2.207 11 E HA 0.663 5.015 4.350 0.003 0.000 0.270 11 E C -0.545 175.956 176.600 -0.166 0.000 0.927 11 E CA -0.808 55.615 56.400 0.039 0.000 0.799 11 E CB 1.312 31.042 29.700 0.050 0.000 1.172 11 E HN 0.828 nan 8.360 nan 0.000 0.404 12 K N 1.393 121.670 120.400 -0.204 0.000 2.502 12 K HA 0.382 4.704 4.320 0.003 0.000 0.254 12 K C -0.791 175.735 176.600 -0.123 0.000 0.947 12 K CA -0.393 55.701 56.287 -0.321 0.000 0.834 12 K CB 0.567 32.681 32.500 -0.645 0.000 1.112 12 K HN 0.753 nan 8.250 nan 0.000 0.427 13 N N 2.990 121.636 118.700 -0.089 0.000 2.272 13 N HA 0.468 5.210 4.740 0.003 0.000 0.305 13 N C 0.817 176.305 175.510 -0.037 0.000 1.103 13 N CA -0.558 52.467 53.050 -0.042 0.000 0.791 13 N CB 2.024 40.501 38.487 -0.016 0.000 1.356 13 N HN 0.529 nan 8.380 nan 0.000 0.486 14 A N 1.451 124.259 122.820 -0.020 0.000 1.477 14 A HA -0.372 3.950 4.320 0.003 0.000 0.350 14 A C 1.162 178.729 177.584 -0.029 0.000 4.342 14 A CA 2.659 54.686 52.037 -0.017 0.000 0.935 14 A CB -1.237 17.758 19.000 -0.009 0.000 0.711 14 A HN 0.896 nan 8.150 nan 0.000 0.563 15 D N -2.712 117.665 120.400 -0.039 0.000 2.620 15 D HA 0.341 4.983 4.640 0.003 0.000 0.260 15 D C -0.019 176.243 176.300 -0.064 0.000 1.367 15 D CA 0.377 54.351 54.000 -0.043 0.000 0.805 15 D CB 0.291 41.076 40.800 -0.025 0.000 1.096 15 D HN 0.570 nan 8.370 nan 0.000 0.488 16 D N -1.154 119.187 120.400 -0.098 0.000 3.050 16 D HA 0.117 4.760 4.640 0.003 0.000 0.281 16 D C -0.282 175.925 176.300 -0.155 0.000 1.246 16 D CA 0.337 54.276 54.000 -0.103 0.000 1.073 16 D CB 1.702 42.457 40.800 -0.075 0.000 1.382 16 D HN -0.214 nan 8.370 nan 0.000 0.433 17 V N 1.232 121.007 119.914 -0.232 0.000 3.148 17 V HA -0.173 3.949 4.120 0.003 0.000 0.443 17 V C 0.811 176.786 176.094 -0.199 0.000 0.681 17 V CA 0.507 62.614 62.300 -0.322 0.000 1.967 17 V CB -1.059 30.575 31.823 -0.315 0.000 2.445 17 V HN 0.303 nan 8.190 nan 0.000 0.490 18 S N 3.283 118.872 115.700 -0.187 0.000 2.433 18 S HA 0.374 4.846 4.470 0.003 0.000 0.216 18 S C 0.661 175.064 174.600 -0.327 0.000 1.031 18 S CA 1.257 59.351 58.200 -0.177 0.000 0.931 18 S CB 0.486 63.663 63.200 -0.038 0.000 0.875 18 S HN 2.166 nan 8.310 nan 0.000 0.553 19 V N 4.771 124.490 119.914 -0.325 0.000 3.592 19 V HA -0.041 4.081 4.120 0.003 0.000 0.448 19 V C -0.830 174.838 176.094 -0.709 0.000 0.679 19 V CA 0.676 62.749 62.300 -0.379 0.000 1.920 19 V CB -2.569 29.125 31.823 -0.216 0.000 2.362 19 V HN 0.789 nan 8.190 nan 0.000 0.492 20 H N 1.774 120.852 119.070 0.013 0.000 2.990 20 H HA 0.572 5.130 4.556 0.004 0.000 0.343 20 H C -0.394 174.943 175.328 0.015 0.000 1.270 20 H CA -0.649 55.405 56.048 0.009 0.000 1.118 20 H CB 2.061 31.824 29.762 0.001 0.000 1.861 20 H HN 0.337 nan 8.280 nan 0.000 0.544 21 V N 2.460 122.466 119.914 0.153 0.000 2.434 21 V HA -0.024 4.098 4.120 0.003 0.000 0.281 21 V C 0.330 176.468 176.094 0.073 0.000 1.005 21 V CA 0.364 62.720 62.300 0.093 0.000 1.089 21 V CB -0.763 31.099 31.823 0.066 0.000 0.978 21 V HN 0.383 nan 8.190 nan 0.000 0.474 22 K N 3.074 123.505 120.400 0.051 0.000 2.123 22 K HA 0.495 4.817 4.320 0.003 0.000 0.259 22 K C 0.163 176.737 176.600 -0.043 0.000 0.960 22 K CA -0.362 55.929 56.287 0.007 0.000 0.872 22 K CB 1.454 33.958 32.500 0.007 0.000 1.079 22 K HN 0.618 nan 8.250 nan 0.000 0.440 23 T N 2.859 117.370 114.554 -0.072 0.000 2.851 23 T HA 0.410 4.762 4.350 0.003 0.000 0.298 23 T C 0.010 174.571 174.700 -0.232 0.000 0.977 23 T CA -0.154 61.862 62.100 -0.141 0.000 1.126 23 T CB 0.054 68.861 68.868 -0.102 0.000 0.916 23 T HN 0.470 nan 8.240 nan 0.000 0.529 24 I N 1.963 122.252 120.570 -0.468 0.000 3.042 24 I HA 0.698 4.870 4.170 0.003 0.000 0.310 24 I C -0.623 175.020 176.117 -0.790 0.000 1.117 24 I CA -0.677 60.293 61.300 -0.549 0.000 1.003 24 I CB 2.172 39.914 38.000 -0.431 0.000 1.228 24 I HN 0.651 nan 8.210 nan 0.000 0.443 25 S N 1.588 117.023 115.700 -0.441 0.000 2.513 25 S HA 0.270 4.742 4.470 0.003 0.000 0.299 25 S C 0.869 175.504 174.600 0.059 0.000 1.087 25 S CA 0.190 58.252 58.200 -0.229 0.000 1.012 25 S CB 1.562 64.696 63.200 -0.110 0.000 1.044 25 S HN 0.913 nan 8.310 nan 0.000 0.485 26 T N 0.251 114.960 114.554 0.259 0.000 2.802 26 T HA -0.163 4.190 4.350 0.003 0.000 0.269 26 T C 0.906 175.659 174.700 0.089 0.000 1.062 26 T CA 1.567 63.802 62.100 0.224 0.000 1.133 26 T CB -0.769 68.094 68.868 -0.009 0.000 0.852 26 T HN 0.709 nan 8.240 nan 0.000 0.485 27 E N 1.616 121.835 120.200 0.032 0.000 2.482 27 E HA -0.017 4.335 4.350 0.003 0.000 0.200 27 E C 0.558 177.169 176.600 0.019 0.000 1.147 27 E CA 0.450 56.858 56.400 0.013 0.000 0.912 27 E CB -0.199 29.498 29.700 -0.006 0.000 0.938 27 E HN 0.740 nan 8.360 nan 0.000 0.519 28 D N -0.430 119.996 120.400 0.044 0.000 2.500 28 D HA 0.106 4.748 4.640 0.003 0.000 0.218 28 D C 0.561 176.900 176.300 0.064 0.000 1.140 28 D CA -0.099 53.923 54.000 0.036 0.000 0.830 28 D CB 0.875 41.684 40.800 0.015 0.000 1.055 28 D HN 0.130 nan 8.370 nan 0.000 0.512 29 L N 2.190 123.472 121.223 0.098 0.000 2.371 29 L HA 0.269 4.611 4.340 0.003 0.000 0.272 29 L C -1.989 174.910 176.870 0.049 0.000 1.124 29 L CA -1.599 53.304 54.840 0.105 0.000 0.816 29 L CB 0.132 42.268 42.059 0.128 0.000 1.129 29 L HN -0.342 nan 8.230 nan 0.000 0.448 30 P HA -0.114 nan 4.420 nan 0.000 0.265 30 P C -0.203 177.092 177.300 -0.008 0.000 1.167 30 P CA 0.403 63.509 63.100 0.009 0.000 0.760 30 P CB 0.369 32.069 31.700 -0.000 0.000 0.783 31 K N 1.943 122.335 120.400 -0.014 0.000 2.314 31 K HA -0.063 4.259 4.320 0.003 0.000 0.198 31 K C 0.967 177.544 176.600 -0.038 0.000 1.045 31 K CA 0.801 57.076 56.287 -0.020 0.000 0.988 31 K CB -0.228 32.264 32.500 -0.013 0.000 0.783 31 K HN 0.302 nan 8.250 nan 0.000 0.484 32 D N 1.974 122.342 120.400 -0.053 0.000 2.091 32 D HA -0.067 4.576 4.640 0.003 0.000 0.199 32 D C 1.260 177.497 176.300 -0.105 0.000 0.980 32 D CA 1.052 55.006 54.000 -0.077 0.000 0.831 32 D CB -0.991 39.754 40.800 -0.092 0.000 0.987 32 D HN 0.204 nan 8.370 nan 0.000 0.460 33 G N 0.440 109.160 108.800 -0.134 0.000 2.653 33 G HA2 0.372 4.334 3.960 0.003 0.000 0.265 33 G HA3 0.372 4.334 3.960 0.003 0.000 0.265 33 G C -0.037 174.788 174.900 -0.126 0.000 1.237 33 G CA -0.427 44.572 45.100 -0.168 0.000 0.946 33 G HN 0.137 nan 8.290 nan 0.000 0.522 34 V N 0.394 120.216 119.914 -0.154 0.000 2.763 34 V HA 0.060 4.182 4.120 0.003 0.000 0.306 34 V C 0.832 176.854 176.094 -0.119 0.000 1.059 34 V CA -0.106 62.110 62.300 -0.140 0.000 1.138 34 V CB 0.937 32.605 31.823 -0.259 0.000 0.940 34 V HN 0.470 nan 8.190 nan 0.000 0.489 35 L N 5.754 126.932 121.223 -0.074 0.000 2.292 35 L HA 0.557 4.899 4.340 0.003 0.000 0.284 35 L C -0.484 176.366 176.870 -0.034 0.000 1.065 35 L CA -0.160 54.657 54.840 -0.037 0.000 0.806 35 L CB 1.081 43.135 42.059 -0.008 0.000 1.175 35 L HN 0.578 nan 8.230 nan 0.000 0.431 36 I N 4.013 124.562 120.570 -0.036 0.000 2.647 36 I HA 0.230 4.402 4.170 0.003 0.000 0.295 36 I C -0.607 175.424 176.117 -0.145 0.000 1.078 36 I CA -0.909 60.340 61.300 -0.085 0.000 1.048 36 I CB 2.273 40.198 38.000 -0.125 0.000 1.239 36 I HN 0.393 nan 8.210 nan 0.000 0.421 37 K N 5.923 126.194 120.400 -0.215 0.000 2.231 37 K HA 0.315 4.637 4.320 0.003 0.000 0.275 37 K C -0.989 175.384 176.600 -0.379 0.000 1.105 37 K CA -0.341 55.627 56.287 -0.532 0.000 0.931 37 K CB 0.220 32.511 32.500 -0.348 0.000 1.296 37 K HN 0.359 nan 8.250 nan 0.000 0.446 38 V N 4.730 124.408 119.914 -0.392 0.000 2.539 38 V HA -0.050 4.072 4.120 0.003 0.000 0.300 38 V C 1.471 177.432 176.094 -0.222 0.000 1.019 38 V CA 0.797 62.952 62.300 -0.242 0.000 1.160 38 V CB 0.074 31.772 31.823 -0.207 0.000 0.901 38 V HN 0.917 nan 8.190 nan 0.000 0.481 39 A N 4.179 126.925 122.820 -0.125 0.000 1.943 39 A HA 0.224 4.546 4.320 0.003 0.000 0.213 39 A C 0.591 177.964 177.584 -0.351 0.000 1.181 39 A CA 0.904 52.853 52.037 -0.146 0.000 0.653 39 A CB 0.075 19.113 19.000 0.064 0.000 0.833 39 A HN 0.711 nan 8.150 nan 0.000 0.451 40 Y N -2.529 117.736 120.300 -0.058 0.000 2.644 40 Y HA 0.516 5.069 4.550 0.004 0.000 0.338 40 Y C 1.013 176.902 175.900 -0.018 0.000 1.119 40 Y CA -0.402 57.680 58.100 -0.030 0.000 1.060 40 Y CB 0.987 39.439 38.460 -0.013 0.000 1.294 40 Y HN 0.127 nan 8.280 nan 0.000 0.472 41 S N 0.078 115.929 115.700 0.252 0.000 3.960 41 S HA 0.140 4.612 4.470 0.003 0.000 0.340 41 S C -0.093 174.564 174.600 0.096 0.000 2.091 41 S CA 1.430 59.726 58.200 0.159 0.000 1.962 41 S CB -0.507 62.809 63.200 0.194 0.000 0.402 41 S HN 1.818 nan 8.310 nan 0.000 0.643 42 G N 0.338 109.195 108.800 0.094 0.000 2.873 42 G HA2 0.220 4.182 3.960 0.003 0.000 0.507 42 G HA3 0.220 4.182 3.960 0.003 0.000 0.507 42 G C -1.254 173.689 174.900 0.072 0.000 1.440 42 G CA -0.591 44.567 45.100 0.096 0.000 1.016 42 G HN 0.723 nan 8.290 nan 0.000 0.615 43 I N 3.340 123.951 120.570 0.067 0.000 2.287 43 I HA 0.269 4.441 4.170 0.003 0.000 0.290 43 I C 0.221 176.374 176.117 0.060 0.000 1.069 43 I CA -0.580 60.750 61.300 0.050 0.000 1.237 43 I CB 0.636 38.657 38.000 0.035 0.000 1.418 43 I HN 0.395 nan 8.210 nan 0.000 0.481 44 N N 4.626 123.361 118.700 0.058 0.000 2.443 44 N HA 0.118 4.860 4.740 0.003 0.000 0.293 44 N C 0.712 176.274 175.510 0.086 0.000 1.159 44 N CA -0.590 52.511 53.050 0.086 0.000 0.904 44 N CB 1.311 39.849 38.487 0.086 0.000 1.214 44 N HN 0.474 nan 8.380 nan 0.000 0.513 45 Y N 1.636 121.945 120.300 0.015 0.000 2.165 45 Y HA -0.261 4.291 4.550 0.004 0.000 0.286 45 Y C 2.515 178.420 175.900 0.008 0.000 1.155 45 Y CA 1.906 60.012 58.100 0.011 0.000 1.164 45 Y CB 0.220 38.685 38.460 0.008 0.000 0.978 45 Y HN 0.572 nan 8.280 nan 0.000 0.513 46 K N -0.031 120.492 120.400 0.204 0.000 2.211 46 K HA -0.174 4.149 4.320 0.003 0.000 0.203 46 K C 1.432 178.051 176.600 0.030 0.000 1.050 46 K CA 1.618 57.982 56.287 0.129 0.000 0.945 46 K CB -0.184 32.375 32.500 0.099 0.000 0.732 46 K HN 0.304 nan 8.250 nan 0.000 0.451 47 D N 0.653 121.061 120.400 0.013 0.000 2.106 47 D HA -0.169 4.473 4.640 0.003 0.000 0.191 47 D C 1.861 178.128 176.300 -0.055 0.000 0.997 47 D CA 1.684 55.676 54.000 -0.012 0.000 0.834 47 D CB -0.708 40.092 40.800 0.001 0.000 0.956 47 D HN 0.472 nan 8.370 nan 0.000 0.448 48 G N 1.335 110.057 108.800 -0.131 0.000 2.545 48 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 48 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 48 G C 1.822 176.625 174.900 -0.161 0.000 1.218 48 G CA 0.884 45.866 45.100 -0.196 0.000 0.787 48 G HN 0.273 nan 8.290 nan 0.000 0.571 49 L N 0.860 121.974 121.223 -0.181 0.000 2.051 49 L HA -0.233 4.109 4.340 0.003 0.000 0.214 49 L C 3.440 180.314 176.870 0.005 0.000 1.076 49 L CA 1.381 56.187 54.840 -0.057 0.000 0.758 49 L CB -0.762 41.309 42.059 0.021 0.000 0.890 49 L HN 0.345 nan 8.230 nan 0.000 0.433 50 A N 0.437 123.262 122.820 0.009 0.000 1.883 50 A HA -0.131 4.191 4.320 0.003 0.000 0.217 50 A C 1.988 179.637 177.584 0.108 0.000 1.186 50 A CA 1.793 53.856 52.037 0.042 0.000 0.624 50 A CB -1.134 17.877 19.000 0.017 0.000 0.822 50 A HN 0.463 nan 8.150 nan 0.000 0.444 51 G N -0.738 108.093 108.800 0.053 0.000 3.639 51 G HA2 0.392 4.354 3.960 0.003 0.000 0.279 51 G HA3 0.392 4.354 3.960 0.003 0.000 0.279 51 G C 0.118 175.016 174.900 -0.003 0.000 1.312 51 G CA -0.042 45.081 45.100 0.040 0.000 1.355 51 G HN 0.354 nan 8.290 nan 0.000 0.595 52 K N 0.774 121.185 120.400 0.019 0.000 2.652 52 K HA 0.484 4.806 4.320 0.003 0.000 0.249 52 K C 0.052 176.658 176.600 0.010 0.000 0.986 52 K CA -0.790 55.490 56.287 -0.012 0.000 0.867 52 K CB 1.412 33.895 32.500 -0.029 0.000 1.201 52 K HN 0.136 nan 8.250 nan 0.000 0.450 53 A N 2.609 125.411 122.820 -0.030 0.000 2.407 53 A HA 0.092 4.414 4.320 0.003 0.000 0.303 53 A C 1.221 178.811 177.584 0.009 0.000 0.910 53 A CA 1.771 53.792 52.037 -0.028 0.000 1.219 53 A CB -1.335 17.640 19.000 -0.042 0.000 0.726 53 A HN 1.429 nan 8.150 nan 0.000 0.375 54 G N 1.421 110.242 108.800 0.035 0.000 2.143 54 G HA2 -0.079 3.883 3.960 0.003 0.000 0.249 54 G HA3 -0.079 3.883 3.960 0.003 0.000 0.249 54 G C 1.292 176.221 174.900 0.048 0.000 0.981 54 G CA 1.027 46.152 45.100 0.041 0.000 0.665 54 G HN 1.984 nan 8.290 nan 0.000 0.528 55 G N -0.027 108.808 108.800 0.058 0.000 2.453 55 G HA2 0.233 4.195 3.960 0.003 0.000 0.215 55 G HA3 0.233 4.195 3.960 0.003 0.000 0.215 55 G C 0.802 175.740 174.900 0.064 0.000 1.147 55 G CA 0.934 46.066 45.100 0.054 0.000 0.802 55 G HN 1.643 nan 8.290 nan 0.000 0.535 56 N N -1.795 116.950 118.700 0.075 0.000 2.937 56 N HA -0.151 4.591 4.740 0.003 0.000 0.248 56 N C 0.860 176.397 175.510 0.046 0.000 1.069 56 N CA 0.837 53.925 53.050 0.063 0.000 0.822 56 N CB -1.468 37.050 38.487 0.052 0.000 1.122 56 N HN 0.363 nan 8.380 nan 0.000 0.554 57 I N -1.160 119.434 120.570 0.040 0.000 3.098 57 I HA 0.118 4.290 4.170 0.003 0.000 0.241 57 I C 0.466 176.564 176.117 -0.031 0.000 1.081 57 I CA 0.103 61.411 61.300 0.012 0.000 1.487 57 I CB 0.003 38.012 38.000 0.015 0.000 1.366 57 I HN -0.086 nan 8.210 nan 0.000 0.463 58 V N 2.933 122.803 119.914 -0.072 0.000 2.485 58 V HA -0.067 4.055 4.120 0.003 0.000 0.287 58 V C 1.283 177.225 176.094 -0.253 0.000 1.022 58 V CA 0.405 62.567 62.300 -0.231 0.000 1.067 58 V CB 0.836 32.393 31.823 -0.444 0.000 0.967 58 V HN 0.325 nan 8.190 nan 0.000 0.479 59 R N 3.999 124.386 120.500 -0.189 0.000 2.073 59 R HA 0.052 4.394 4.340 0.003 0.000 0.229 59 R C 0.720 176.950 176.300 -0.117 0.000 1.120 59 R CA 1.392 57.431 56.100 -0.102 0.000 0.967 59 R CB 0.208 30.478 30.300 -0.049 0.000 0.862 59 R HN 0.801 nan 8.270 nan 0.000 0.436 60 E N -0.769 119.292 120.200 -0.232 0.000 2.263 60 E HA 0.214 4.566 4.350 0.003 0.000 0.268 60 E C -1.582 174.842 176.600 -0.293 0.000 0.884 60 E CA -0.740 55.589 56.400 -0.118 0.000 0.766 60 E CB 1.343 31.014 29.700 -0.048 0.000 1.196 60 E HN 0.068 nan 8.360 nan 0.000 0.416 61 Y N 3.311 123.622 120.300 0.019 0.000 2.342 61 Y HA 0.211 4.763 4.550 0.004 0.000 0.334 61 Y C -0.909 175.002 175.900 0.019 0.000 1.067 61 Y CA -1.335 56.776 58.100 0.017 0.000 1.128 61 Y CB 0.246 38.713 38.460 0.012 0.000 1.200 61 Y HN 0.601 nan 8.280 nan 0.000 0.464 62 P HA -0.356 nan 4.420 nan 0.000 0.230 62 P C 0.315 177.689 177.300 0.125 0.000 0.769 62 P CA 1.550 64.710 63.100 0.101 0.000 1.097 62 P CB -0.454 31.279 31.700 0.055 0.000 0.679 63 L N -0.794 120.476 121.223 0.078 0.000 2.467 63 L HA 0.311 4.653 4.340 0.003 0.000 0.270 63 L C 0.504 177.412 176.870 0.062 0.000 1.205 63 L CA -0.379 54.485 54.840 0.039 0.000 0.828 63 L CB 0.047 42.094 42.059 -0.020 0.000 1.101 63 L HN -0.058 nan 8.230 nan 0.000 0.479 64 I N 3.639 124.246 120.570 0.063 0.000 2.325 64 I HA 0.141 4.313 4.170 0.003 0.000 0.291 64 I C 0.039 176.193 176.117 0.061 0.000 1.019 64 I CA -0.554 60.792 61.300 0.077 0.000 1.302 64 I CB 1.417 39.481 38.000 0.106 0.000 1.401 64 I HN 0.524 nan 8.210 nan 0.000 0.485 65 L N 5.502 126.757 121.223 0.054 0.000 2.468 65 L HA 0.652 4.994 4.340 0.003 0.000 0.254 65 L C 0.897 177.789 176.870 0.037 0.000 1.171 65 L CA 0.515 55.377 54.840 0.038 0.000 0.809 65 L CB 1.042 43.121 42.059 0.033 0.000 1.155 65 L HN 0.839 nan 8.230 nan 0.000 0.473 66 G N -0.173 108.643 108.800 0.027 0.000 2.440 66 G HA2 0.083 4.045 3.960 0.003 0.000 0.114 66 G HA3 0.083 4.045 3.960 0.003 0.000 0.114 66 G C 0.669 175.582 174.900 0.021 0.000 0.940 66 G CA 0.683 45.800 45.100 0.029 0.000 1.305 66 G HN 1.124 nan 8.290 nan 0.000 0.525 67 I N -1.238 119.339 120.570 0.013 0.000 4.157 67 I HA -0.225 3.947 4.170 0.003 0.000 0.103 67 I C -1.284 174.838 176.117 0.008 0.000 0.480 67 I CA 2.385 63.679 61.300 -0.009 0.000 1.214 67 I CB -1.230 36.756 38.000 -0.022 0.000 1.076 67 I HN 0.366 nan 8.210 nan 0.000 0.181 68 D N 1.883 122.303 120.400 0.034 0.000 2.671 68 D HA 0.890 5.532 4.640 0.003 0.000 0.232 68 D C -0.345 175.984 176.300 0.049 0.000 1.114 68 D CA 0.507 54.539 54.000 0.053 0.000 0.858 68 D CB 1.981 42.835 40.800 0.091 0.000 1.544 68 D HN 0.716 nan 8.370 nan 0.000 0.471 69 A N 0.089 122.932 122.820 0.038 0.000 2.564 69 A HA 0.913 5.235 4.320 0.003 0.000 0.291 69 A C -1.889 175.694 177.584 -0.001 0.000 1.102 69 A CA -0.377 51.672 52.037 0.021 0.000 0.660 69 A CB 1.603 20.599 19.000 -0.008 0.000 1.283 69 A HN 0.840 nan 8.150 nan 0.000 0.430 70 A N -0.645 122.172 122.820 -0.006 0.000 2.547 70 A HA 0.895 5.218 4.320 0.003 0.000 0.298 70 A C -0.160 177.409 177.584 -0.025 0.000 1.062 70 A CA 0.503 52.519 52.037 -0.036 0.000 0.748 70 A CB 0.798 19.786 19.000 -0.020 0.000 1.288 70 A HN 2.704 nan 8.150 nan 0.000 0.396 71 G N -0.288 108.476 108.800 -0.060 0.000 2.500 71 G HA2 0.665 4.627 3.960 0.003 0.000 0.299 71 G HA3 0.665 4.627 3.960 0.003 0.000 0.299 71 G C -1.158 173.697 174.900 -0.074 0.000 1.242 71 G CA 0.172 45.228 45.100 -0.073 0.000 0.859 71 G HN 1.066 nan 8.290 nan 0.000 0.481 72 T N 0.844 115.346 114.554 -0.086 0.000 2.890 72 T HA 0.486 4.838 4.350 0.003 0.000 0.295 72 T C -0.015 174.654 174.700 -0.051 0.000 0.993 72 T CA -0.269 61.797 62.100 -0.056 0.000 0.979 72 T CB 1.582 70.424 68.868 -0.042 0.000 0.967 72 T HN 0.621 nan 8.240 nan 0.000 0.441 73 V N 4.617 124.507 119.914 -0.041 0.000 2.583 73 V HA -0.036 4.086 4.120 0.003 0.000 0.302 73 V C 1.410 177.503 176.094 -0.001 0.000 1.033 73 V CA 0.549 62.829 62.300 -0.033 0.000 1.194 73 V CB 0.186 32.005 31.823 -0.007 0.000 0.879 73 V HN 0.837 nan 8.190 nan 0.000 0.482 74 V N 3.611 123.529 119.914 0.008 0.000 2.581 74 V HA 0.103 4.225 4.120 0.003 0.000 0.240 74 V C 0.854 176.962 176.094 0.023 0.000 1.054 74 V CA 1.473 63.794 62.300 0.035 0.000 1.076 74 V CB 0.666 32.543 31.823 0.089 0.000 0.748 74 V HN 0.992 nan 8.190 nan 0.000 0.474 75 S N -1.186 114.521 115.700 0.011 0.000 2.556 75 S HA 0.696 5.168 4.470 0.003 0.000 0.271 75 S C -0.780 173.824 174.600 0.007 0.000 1.135 75 S CA -0.351 57.854 58.200 0.009 0.000 0.858 75 S CB 2.281 65.481 63.200 -0.001 0.000 1.114 75 S HN 0.258 nan 8.310 nan 0.000 0.468 76 S N 0.599 116.312 115.700 0.021 0.000 2.540 76 S HA 0.533 5.005 4.470 0.003 0.000 0.275 76 S C -0.736 173.878 174.600 0.024 0.000 1.123 76 S CA -0.730 57.489 58.200 0.032 0.000 0.907 76 S CB 1.135 64.394 63.200 0.099 0.000 1.081 76 S HN 0.654 nan 8.310 nan 0.000 0.476 77 N N 2.647 121.355 118.700 0.013 0.000 2.313 77 N HA 0.172 4.914 4.740 0.003 0.000 0.207 77 N C -0.943 174.578 175.510 0.019 0.000 1.141 77 N CA 0.116 53.171 53.050 0.008 0.000 0.830 77 N CB 0.194 38.678 38.487 -0.006 0.000 1.008 77 N HN 0.668 nan 8.380 nan 0.000 0.481 78 D N 0.345 120.776 120.400 0.052 0.000 2.481 78 D HA 0.217 4.859 4.640 0.003 0.000 0.246 78 D C -1.806 174.522 176.300 0.046 0.000 1.109 78 D CA -2.090 51.948 54.000 0.063 0.000 0.845 78 D CB 2.402 43.279 40.800 0.128 0.000 1.160 78 D HN -0.115 nan 8.370 nan 0.000 0.534 79 P HA -0.183 nan 4.420 nan 0.000 0.217 79 P C 0.835 178.066 177.300 -0.115 0.000 1.151 79 P CA 0.957 64.031 63.100 -0.043 0.000 0.849 79 P CB 0.183 31.855 31.700 -0.047 0.000 0.787 80 R N -1.580 118.804 120.500 -0.193 0.000 2.357 80 R HA 0.111 4.453 4.340 0.003 0.000 0.202 80 R C 0.266 176.036 176.300 -0.883 0.000 1.047 80 R CA 0.506 56.313 56.100 -0.489 0.000 1.034 80 R CB -0.499 29.436 30.300 -0.607 0.000 0.875 80 R HN 0.279 nan 8.270 nan 0.000 0.473 81 F N -0.252 119.679 119.950 -0.031 0.000 2.581 81 F HA 0.531 5.060 4.527 0.003 0.000 0.311 81 F C -0.424 175.360 175.800 -0.026 0.000 1.113 81 F CA -1.132 56.849 58.000 -0.031 0.000 0.935 81 F CB 1.986 40.963 39.000 -0.039 0.000 1.232 81 F HN -0.184 nan 8.300 nan 0.000 0.445 82 A N 2.184 125.101 122.820 0.162 0.000 2.374 82 A HA 0.522 4.844 4.320 0.003 0.000 0.305 82 A C -0.737 176.891 177.584 0.073 0.000 1.053 82 A CA -0.762 51.321 52.037 0.076 0.000 0.726 82 A CB 1.130 20.150 19.000 0.033 0.000 1.229 82 A HN 0.806 nan 8.150 nan 0.000 0.431 83 E N 1.280 121.510 120.200 0.050 0.000 2.752 83 E HA 0.289 4.641 4.350 0.003 0.000 0.241 83 E C 1.232 177.850 176.600 0.031 0.000 1.016 83 E CA 1.658 58.079 56.400 0.035 0.000 0.952 83 E CB -0.156 29.559 29.700 0.025 0.000 0.921 83 E HN 1.427 nan 8.360 nan 0.000 0.515 84 G N 4.238 113.055 108.800 0.029 0.000 2.545 84 G HA2 -0.190 3.772 3.960 0.003 0.000 0.195 84 G HA3 -0.190 3.772 3.960 0.003 0.000 0.195 84 G C -0.335 174.580 174.900 0.025 0.000 1.009 84 G CA -0.185 44.929 45.100 0.022 0.000 0.703 84 G HN 0.603 nan 8.290 nan 0.000 0.479 85 D N 2.232 122.660 120.400 0.046 0.000 2.455 85 D HA 0.391 5.033 4.640 0.003 0.000 0.241 85 D C 0.652 176.967 176.300 0.025 0.000 1.138 85 D CA 0.506 54.539 54.000 0.055 0.000 0.877 85 D CB 0.746 41.622 40.800 0.127 0.000 1.187 85 D HN 0.577 nan 8.370 nan 0.000 0.451 86 E N 0.305 120.512 120.200 0.012 0.000 2.331 86 E HA 0.424 4.776 4.350 0.003 0.000 0.272 86 E C -0.008 176.578 176.600 -0.025 0.000 1.036 86 E CA -0.726 55.665 56.400 -0.014 0.000 0.864 86 E CB 1.442 31.131 29.700 -0.019 0.000 1.035 86 E HN 0.270 nan 8.360 nan 0.000 0.408 87 V N -0.286 119.589 119.914 -0.065 0.000 3.181 87 V HA 0.642 4.764 4.120 0.003 0.000 0.308 87 V C -0.795 175.204 176.094 -0.159 0.000 1.214 87 V CA -1.002 61.239 62.300 -0.100 0.000 1.053 87 V CB 1.628 33.377 31.823 -0.123 0.000 1.069 87 V HN 0.597 nan 8.190 nan 0.000 0.441 88 I N 1.227 121.661 120.570 -0.227 0.000 2.646 88 I HA 0.885 5.057 4.170 0.003 0.000 0.299 88 I C -0.124 175.879 176.117 -0.189 0.000 1.036 88 I CA -0.807 60.324 61.300 -0.281 0.000 1.074 88 I CB 2.185 39.822 38.000 -0.605 0.000 1.258 88 I HN 1.088 nan 8.210 nan 0.000 0.430 89 A N 3.541 126.296 122.820 -0.109 0.000 2.442 89 A HA 0.761 5.083 4.320 0.003 0.000 0.284 89 A C -0.725 176.870 177.584 0.019 0.000 1.058 89 A CA -0.377 51.651 52.037 -0.016 0.000 0.738 89 A CB 1.740 20.728 19.000 -0.020 0.000 1.242 89 A HN 0.593 nan 8.150 nan 0.000 0.421 90 T N 0.899 115.478 114.554 0.043 0.000 2.885 90 T HA 0.697 5.049 4.350 0.003 0.000 0.322 90 T C 0.237 174.878 174.700 -0.097 0.000 1.387 90 T CA 0.898 62.990 62.100 -0.012 0.000 1.041 90 T CB 1.140 70.004 68.868 -0.006 0.000 1.287 90 T HN 1.966 nan 8.240 nan 0.000 0.491 91 S N 0.640 116.212 115.700 -0.213 0.000 3.368 91 S HA -0.169 4.303 4.470 0.003 0.000 0.632 91 S C 0.173 174.426 174.600 -0.578 0.000 2.690 91 S CA 1.044 58.961 58.200 -0.472 0.000 3.124 91 S CB -1.713 61.039 63.200 -0.745 0.000 0.317 91 S HN 1.272 nan 8.310 nan 0.000 1.617 92 Y N 0.259 120.011 120.300 -0.913 0.000 2.864 92 Y HA -0.345 4.207 4.550 0.003 0.000 0.468 92 Y C 1.743 177.088 175.900 -0.924 0.000 1.175 92 Y CA 1.598 58.877 58.100 -1.368 0.000 2.601 92 Y CB -1.110 35.902 38.460 -2.413 0.000 1.207 92 Y HN 0.755 nan 8.280 nan 0.000 0.627 93 E N 0.772 120.639 120.200 -0.556 0.000 2.465 93 E HA 0.200 4.552 4.350 0.003 0.000 0.191 93 E C -0.597 176.005 176.600 0.003 0.000 1.053 93 E CA -0.091 56.258 56.400 -0.085 0.000 0.869 93 E CB -0.071 29.758 29.700 0.215 0.000 0.977 93 E HN 0.161 nan 8.360 nan 0.000 0.483 94 L N 0.599 121.797 121.223 -0.043 0.000 2.331 94 L HA 0.224 4.566 4.340 0.003 0.000 0.278 94 L C 1.325 178.198 176.870 0.005 0.000 1.106 94 L CA 0.039 54.911 54.840 0.054 0.000 0.824 94 L CB 0.729 42.844 42.059 0.094 0.000 1.142 94 L HN 0.202 nan 8.230 nan 0.000 0.443 95 G N 2.708 111.522 108.800 0.024 0.000 2.187 95 G HA2 -0.240 3.722 3.960 0.003 0.000 0.261 95 G HA3 -0.240 3.722 3.960 0.003 0.000 0.261 95 G C 0.460 175.349 174.900 -0.019 0.000 1.000 95 G CA 0.552 45.655 45.100 0.006 0.000 0.718 95 G HN 0.501 nan 8.290 nan 0.000 0.519 96 V N -0.729 119.170 119.914 -0.025 0.000 3.103 96 V HA 0.273 4.395 4.120 0.003 0.000 0.229 96 V C 1.850 177.916 176.094 -0.046 0.000 1.304 96 V CA 1.983 64.257 62.300 -0.043 0.000 1.298 96 V CB 0.846 32.642 31.823 -0.045 0.000 1.093 96 V HN 1.050 nan 8.190 nan 0.000 0.489 97 S N -0.439 115.257 115.700 -0.007 0.000 2.893 97 S HA 0.433 4.905 4.470 0.003 0.000 0.258 97 S C 0.185 174.805 174.600 0.034 0.000 1.034 97 S CA -0.378 57.822 58.200 0.001 0.000 1.167 97 S CB 0.635 63.852 63.200 0.029 0.000 1.137 97 S HN 0.465 nan 8.310 nan 0.000 0.650 98 R N 0.496 121.027 120.500 0.051 0.000 2.663 98 R HA 0.360 4.702 4.340 0.003 0.000 0.267 98 R C -2.138 174.207 176.300 0.075 0.000 1.038 98 R CA -0.418 55.731 56.100 0.082 0.000 0.886 98 R CB 0.955 31.348 30.300 0.155 0.000 1.249 98 R HN 0.070 nan 8.270 nan 0.000 0.463 99 D N 1.335 121.779 120.400 0.075 0.000 2.450 99 D HA 0.192 4.834 4.640 0.003 0.000 0.247 99 D C 0.467 176.814 176.300 0.079 0.000 1.162 99 D CA 0.728 54.773 54.000 0.074 0.000 0.879 99 D CB 1.412 42.266 40.800 0.089 0.000 1.163 99 D HN 0.629 nan 8.370 nan 0.000 0.472 100 G N 1.042 109.883 108.800 0.067 0.000 2.714 100 G HA2 0.444 4.407 3.960 0.003 0.000 0.197 100 G HA3 0.444 4.407 3.960 0.003 0.000 0.197 100 G C 0.928 175.856 174.900 0.047 0.000 1.449 100 G CA -0.077 45.057 45.100 0.057 0.000 1.065 100 G HN 0.487 nan 8.290 nan 0.000 0.575 101 G N -1.196 107.625 108.800 0.036 0.000 2.939 101 G HA2 0.231 4.193 3.960 0.003 0.000 0.216 101 G HA3 0.231 4.193 3.960 0.003 0.000 0.216 101 G C 0.644 175.555 174.900 0.018 0.000 1.125 101 G CA -0.350 44.762 45.100 0.020 0.000 0.766 101 G HN 0.310 nan 8.290 nan 0.000 0.541 102 L N 3.389 124.631 121.223 0.033 0.000 2.376 102 L HA 0.340 4.682 4.340 0.003 0.000 0.250 102 L C -0.244 176.659 176.870 0.056 0.000 1.335 102 L CA -0.124 54.737 54.840 0.034 0.000 1.214 102 L CB -0.562 41.519 42.059 0.036 0.000 1.395 102 L HN 0.136 nan 8.230 nan 0.000 0.424 103 S N -0.755 114.968 115.700 0.037 0.000 2.595 103 S HA 0.329 4.801 4.470 0.003 0.000 0.270 103 S C -0.886 173.684 174.600 -0.050 0.000 1.145 103 S CA -1.326 56.919 58.200 0.075 0.000 0.825 103 S CB 1.168 64.487 63.200 0.198 0.000 1.107 103 S HN 0.342 nan 8.310 nan 0.000 0.461 104 E N 0.111 120.281 120.200 -0.051 0.000 2.425 104 E HA 0.297 4.649 4.350 0.003 0.000 0.258 104 E C -1.056 175.188 176.600 -0.595 0.000 1.151 104 E CA -0.308 55.886 56.400 -0.344 0.000 0.958 104 E CB -0.013 29.604 29.700 -0.138 0.000 0.968 104 E HN 0.643 nan 8.360 nan 0.000 0.451 105 Y N -1.708 118.308 120.300 -0.473 0.000 2.583 105 Y HA -0.197 4.355 4.550 0.004 0.000 0.046 105 Y C -0.155 175.484 175.900 -0.435 0.000 1.767 105 Y CA 0.368 58.074 58.100 -0.657 0.000 1.361 105 Y CB -1.034 36.678 38.460 -1.247 0.000 2.008 105 Y HN 0.670 nan 8.280 nan 0.000 0.267 106 A N 2.338 125.083 122.820 -0.125 0.000 2.515 106 A HA 0.850 5.172 4.320 0.003 0.000 0.296 106 A C -0.630 176.935 177.584 -0.032 0.000 1.094 106 A CA -0.199 51.810 52.037 -0.047 0.000 0.718 106 A CB 2.121 21.099 19.000 -0.036 0.000 1.307 106 A HN 1.058 nan 8.150 nan 0.000 0.408 107 S N 0.743 116.435 115.700 -0.013 0.000 2.594 107 S HA 0.540 5.012 4.470 0.003 0.000 0.322 107 S C -0.771 173.790 174.600 -0.065 0.000 1.085 107 S CA -0.288 57.888 58.200 -0.039 0.000 1.116 107 S CB 0.246 63.434 63.200 -0.019 0.000 0.979 107 S HN 2.039 nan 8.310 nan 0.000 0.465 108 V N 4.952 124.797 119.914 -0.114 0.000 2.555 108 V HA 0.756 4.878 4.120 0.003 0.000 0.302 108 V C -2.810 173.104 176.094 -0.300 0.000 1.038 108 V CA -2.621 59.593 62.300 -0.144 0.000 0.887 108 V CB 1.524 33.332 31.823 -0.024 0.000 0.991 108 V HN 0.657 nan 8.190 nan 0.000 0.434 109 P HA 0.119 nan 4.420 nan 0.000 0.258 109 P C 1.153 178.162 177.300 -0.483 0.000 1.187 109 P CA 0.997 63.712 63.100 -0.642 0.000 0.767 109 P CB 0.661 31.585 31.700 -1.293 0.000 0.770 110 G N 3.722 112.343 108.800 -0.299 0.000 2.596 110 G HA2 -0.317 3.645 3.960 0.003 0.000 0.223 110 G HA3 -0.317 3.645 3.960 0.003 0.000 0.223 110 G C 0.705 175.636 174.900 0.052 0.000 1.120 110 G CA 0.939 45.982 45.100 -0.095 0.000 0.752 110 G HN 0.475 nan 8.290 nan 0.000 0.596 111 D N -0.979 119.337 120.400 -0.141 0.000 2.392 111 D HA -0.010 4.632 4.640 0.003 0.000 0.228 111 D C 1.092 177.407 176.300 0.024 0.000 1.003 111 D CA 0.375 54.331 54.000 -0.072 0.000 0.917 111 D CB 0.027 40.746 40.800 -0.136 0.000 0.890 111 D HN 0.561 nan 8.370 nan 0.000 0.532 112 W N 0.205 121.359 121.300 -0.242 0.000 2.714 112 W HA 0.340 5.002 4.660 0.004 0.000 0.353 112 W C -0.048 176.407 176.519 -0.107 0.000 0.999 112 W CA -0.626 56.520 57.345 -0.331 0.000 1.629 112 W CB -0.402 28.795 29.460 -0.439 0.000 1.106 112 W HN -0.089 nan 8.180 nan 0.000 0.545 113 L N 1.517 122.779 121.223 0.065 0.000 2.426 113 L HA 0.266 4.608 4.340 0.003 0.000 0.271 113 L C 0.452 177.361 176.870 0.065 0.000 1.169 113 L CA -0.270 54.541 54.840 -0.048 0.000 0.836 113 L CB 0.886 42.708 42.059 -0.396 0.000 1.112 113 L HN -0.355 nan 8.230 nan 0.000 0.465 114 V N 4.198 124.095 119.914 -0.028 0.000 2.495 114 V HA 0.596 4.718 4.120 0.003 0.000 0.298 114 V C -2.379 173.679 176.094 -0.061 0.000 1.031 114 V CA -2.090 60.197 62.300 -0.023 0.000 0.871 114 V CB 1.900 33.663 31.823 -0.100 0.000 0.988 114 V HN 0.527 nan 8.190 nan 0.000 0.432 115 P HA 0.213 nan 4.420 nan 0.000 0.271 115 P C -0.485 176.773 177.300 -0.070 0.000 1.218 115 P CA -0.371 62.737 63.100 0.015 0.000 0.780 115 P CB 0.597 32.337 31.700 0.066 0.000 0.901 116 L N 4.756 125.932 121.223 -0.077 0.000 2.462 116 L HA 0.268 4.610 4.340 0.003 0.000 0.272 116 L C -2.193 174.656 176.870 -0.036 0.000 1.166 116 L CA -1.305 53.473 54.840 -0.104 0.000 0.880 116 L CB -0.717 41.294 42.059 -0.081 0.000 1.142 116 L HN 0.281 nan 8.230 nan 0.000 0.473 117 P HA 0.044 nan 4.420 nan 0.000 0.274 117 P C -0.226 177.101 177.300 0.046 0.000 1.237 117 P CA -0.303 62.824 63.100 0.046 0.000 0.793 117 P CB 0.821 32.585 31.700 0.106 0.000 0.977 118 Q N 1.653 121.479 119.800 0.044 0.000 2.112 118 Q HA -0.187 4.156 4.340 0.003 0.000 0.206 118 Q C 1.420 177.445 176.000 0.043 0.000 0.987 118 Q CA 1.746 57.571 55.803 0.037 0.000 0.858 118 Q CB -0.622 28.137 28.738 0.034 0.000 0.905 118 Q HN 0.450 nan 8.270 nan 0.000 0.420 119 N N -0.398 118.338 118.700 0.059 0.000 2.346 119 N HA 0.088 4.830 4.740 0.003 0.000 0.225 119 N C -1.081 174.475 175.510 0.077 0.000 1.144 119 N CA -0.001 53.086 53.050 0.061 0.000 0.837 119 N CB 0.162 38.687 38.487 0.063 0.000 1.069 119 N HN 0.171 nan 8.380 nan 0.000 0.487 120 L N 1.032 122.301 121.223 0.076 0.000 2.381 120 L HA 0.275 4.617 4.340 0.003 0.000 0.274 120 L C 0.313 177.204 176.870 0.034 0.000 0.988 120 L CA -0.669 54.222 54.840 0.086 0.000 0.824 120 L CB 1.926 44.074 42.059 0.148 0.000 1.263 120 L HN 0.015 nan 8.230 nan 0.000 0.410 121 S N 2.484 118.189 115.700 0.008 0.000 2.617 121 S HA 0.377 4.849 4.470 0.003 0.000 0.269 121 S C 1.261 175.833 174.600 -0.047 0.000 1.292 121 S CA -0.702 57.486 58.200 -0.019 0.000 1.010 121 S CB 1.099 64.277 63.200 -0.036 0.000 0.944 121 S HN 0.573 nan 8.310 nan 0.000 0.536 122 L N 1.386 122.582 121.223 -0.046 0.000 2.010 122 L HA -0.215 4.127 4.340 0.003 0.000 0.219 122 L C 2.840 179.571 176.870 -0.232 0.000 1.077 122 L CA 2.301 57.103 54.840 -0.062 0.000 0.773 122 L CB -0.758 41.327 42.059 0.043 0.000 0.892 122 L HN 0.897 nan 8.230 nan 0.000 0.436 123 K N 0.479 120.589 120.400 -0.482 0.000 2.015 123 K HA -0.283 4.039 4.320 0.003 0.000 0.216 123 K C 1.962 178.315 176.600 -0.412 0.000 1.052 123 K CA 2.401 58.170 56.287 -0.864 0.000 0.937 123 K CB -0.144 32.014 32.500 -0.569 0.000 0.719 123 K HN 0.394 nan 8.250 nan 0.000 0.446 124 E N 0.793 120.860 120.200 -0.221 0.000 2.077 124 E HA -0.104 4.248 4.350 0.003 0.000 0.193 124 E C 1.075 177.670 176.600 -0.009 0.000 0.989 124 E CA 0.760 57.072 56.400 -0.148 0.000 0.800 124 E CB -0.307 29.328 29.700 -0.109 0.000 0.746 124 E HN 0.460 nan 8.360 nan 0.000 0.452 128 Y N 1.480 121.844 120.300 0.107 0.000 2.163 128 Y HA 0.413 4.966 4.550 0.005 0.000 0.288 128 Y C 1.885 177.859 175.900 0.123 0.000 1.112 128 Y CA 1.705 59.864 58.100 0.098 0.000 1.104 128 Y CB 0.005 38.545 38.460 0.134 0.000 1.016 128 Y HN 0.469 nan 8.280 nan 0.000 0.497 129 G N -0.099 108.979 108.800 0.464 0.000 2.645 129 G HA2 -0.314 3.648 3.960 0.003 0.000 0.239 129 G HA3 -0.314 3.648 3.960 0.003 0.000 0.239 129 G C 0.561 175.629 174.900 0.279 0.000 1.331 129 G CA 0.070 45.371 45.100 0.335 0.000 0.890 129 G HN 0.214 nan 8.290 nan 0.000 0.572 130 T N 1.019 115.683 114.554 0.183 0.000 3.098 130 T HA 0.339 4.691 4.350 0.003 0.000 0.266 130 T C 1.158 175.926 174.700 0.113 0.000 1.145 130 T CA 2.225 64.401 62.100 0.127 0.000 1.092 130 T CB -0.305 68.601 68.868 0.062 0.000 0.908 130 T HN 1.768 nan 8.240 nan 0.000 0.526 131 A N -0.027 122.859 122.820 0.109 0.000 2.893 131 A HA 0.701 5.023 4.320 0.003 0.000 0.333 131 A C 0.944 178.566 177.584 0.065 0.000 1.152 131 A CA 0.015 52.092 52.037 0.066 0.000 0.782 131 A CB 0.196 19.242 19.000 0.077 0.000 1.108 131 A HN 0.347 nan 8.150 nan 0.000 0.469 132 G N 0.297 109.100 108.800 0.006 0.000 3.432 132 G HA2 -0.132 3.830 3.960 0.003 0.000 0.188 132 G HA3 -0.132 3.830 3.960 0.003 0.000 0.188 132 G C 0.972 175.708 174.900 -0.273 0.000 2.301 132 G CA 0.532 45.643 45.100 0.018 0.000 1.337 132 G HN 0.893 nan 8.290 nan 0.000 0.406 133 F N 2.685 122.367 119.950 -0.447 0.000 2.161 133 F HA 0.041 4.571 4.527 0.005 0.000 0.300 133 F C 2.670 178.251 175.800 -0.365 0.000 1.089 133 F CA 2.831 60.466 58.000 -0.608 0.000 1.282 133 F CB -0.072 38.603 39.000 -0.542 0.000 1.010 133 F HN 0.237 nan 8.300 nan 0.000 0.485 134 T N 0.081 114.546 114.554 -0.148 0.000 2.951 134 T HA -0.041 4.311 4.350 0.003 0.000 0.268 134 T C 2.148 176.698 174.700 -0.251 0.000 1.073 134 T CA 0.984 62.980 62.100 -0.174 0.000 1.134 134 T CB -0.482 68.355 68.868 -0.051 0.000 0.884 134 T HN 0.365 nan 8.240 nan 0.000 0.479 135 A N 1.326 124.005 122.820 -0.234 0.000 1.897 135 A HA 0.260 4.582 4.320 0.003 0.000 0.215 135 A C 2.595 180.007 177.584 -0.286 0.000 1.181 135 A CA 1.613 53.523 52.037 -0.211 0.000 0.620 135 A CB -0.986 17.928 19.000 -0.143 0.000 0.821 135 A HN 0.479 nan 8.150 nan 0.000 0.443 136 A N -0.398 122.171 122.820 -0.419 0.000 1.873 136 A HA 0.019 4.341 4.320 0.003 0.000 0.215 136 A C 2.137 179.462 177.584 -0.432 0.000 1.186 136 A CA 1.679 53.451 52.037 -0.442 0.000 0.616 136 A CB -0.669 17.956 19.000 -0.624 0.000 0.823 136 A HN 0.730 nan 8.150 nan 0.000 0.442 137 L N 0.125 120.969 121.223 -0.632 0.000 2.017 137 L HA -0.109 4.233 4.340 0.003 0.000 0.208 137 L C 2.432 179.157 176.870 -0.241 0.000 1.073 137 L CA 2.662 57.191 54.840 -0.519 0.000 0.745 137 L CB -0.880 40.769 42.059 -0.684 0.000 0.894 137 L HN 0.283 nan 8.230 nan 0.000 0.432 138 S N -0.840 114.717 115.700 -0.239 0.000 2.365 138 S HA -0.200 4.272 4.470 0.003 0.000 0.225 138 S C 1.940 176.452 174.600 -0.147 0.000 1.039 138 S CA 1.649 59.748 58.200 -0.167 0.000 1.033 138 S CB -0.564 62.534 63.200 -0.169 0.000 0.887 138 S HN 0.387 nan 8.310 nan 0.000 0.447 139 V N 0.957 120.779 119.914 -0.154 0.000 2.307 139 V HA -0.161 3.961 4.120 0.003 0.000 0.245 139 V C 2.181 178.231 176.094 -0.073 0.000 1.045 139 V CA 2.045 64.261 62.300 -0.139 0.000 1.024 139 V CB -0.878 30.867 31.823 -0.131 0.000 0.651 139 V HN 0.484 nan 8.190 nan 0.000 0.449 140 H N 0.762 119.735 119.070 -0.162 0.000 2.394 140 H HA -0.168 4.394 4.556 0.010 0.000 0.297 140 H C 2.400 177.668 175.328 -0.101 0.000 1.113 140 H CA 1.960 57.931 56.048 -0.127 0.000 1.277 140 H CB 0.059 29.721 29.762 -0.166 0.000 1.370 140 H HN 0.195 nan 8.280 nan 0.000 0.506 141 R N -0.502 119.927 120.500 -0.118 0.000 2.140 141 R HA 0.029 4.372 4.340 0.003 0.000 0.213 141 R C 2.600 178.819 176.300 -0.134 0.000 1.059 141 R CA 0.623 56.636 56.100 -0.146 0.000 1.000 141 R CB -0.353 29.895 30.300 -0.087 0.000 0.910 141 R HN 0.365 nan 8.270 nan 0.000 0.455 142 L N 1.062 122.211 121.223 -0.124 0.000 1.990 142 L HA -0.205 4.137 4.340 0.003 0.000 0.213 142 L C 1.990 178.798 176.870 -0.104 0.000 1.072 142 L CA 1.673 56.444 54.840 -0.116 0.000 0.755 142 L CB -0.431 41.537 42.059 -0.151 0.000 0.889 142 L HN 0.188 nan 8.230 nan 0.000 0.432 143 E N -0.667 119.465 120.200 -0.113 0.000 2.409 143 E HA -0.213 4.139 4.350 0.003 0.000 0.198 143 E C 1.951 178.485 176.600 -0.110 0.000 1.024 143 E CA 0.409 56.764 56.400 -0.076 0.000 0.861 143 E CB 0.041 29.720 29.700 -0.034 0.000 0.788 143 E HN 0.507 nan 8.360 nan 0.000 0.521 144 Q N -0.083 119.621 119.800 -0.160 0.000 2.425 144 Q HA 0.073 4.415 4.340 0.003 0.000 0.204 144 Q C 0.603 176.553 176.000 -0.085 0.000 0.933 144 Q CA 0.249 55.967 55.803 -0.141 0.000 0.939 144 Q CB 0.507 29.135 28.738 -0.183 0.000 1.044 144 Q HN 0.141 nan 8.270 nan 0.000 0.513 145 N N -1.178 117.478 118.700 -0.073 0.000 2.351 145 N HA 0.144 4.886 4.740 0.003 0.000 0.254 145 N C 0.204 175.690 175.510 -0.040 0.000 1.241 145 N CA 0.658 53.676 53.050 -0.053 0.000 0.883 145 N CB 1.796 40.251 38.487 -0.053 0.000 1.202 145 N HN 0.292 nan 8.380 nan 0.000 0.512 146 G N 0.279 109.063 108.800 -0.026 0.000 2.436 146 G HA2 -0.202 3.760 3.960 0.003 0.000 0.204 146 G HA3 -0.202 3.760 3.960 0.003 0.000 0.204 146 G C -0.033 174.883 174.900 0.026 0.000 1.026 146 G CA -0.587 44.511 45.100 -0.004 0.000 0.658 146 G HN 0.262 nan 8.290 nan 0.000 0.499 147 L N 2.244 123.481 121.223 0.025 0.000 2.584 147 L HA 0.528 4.870 4.340 0.003 0.000 0.272 147 L C 0.061 177.052 176.870 0.203 0.000 1.195 147 L CA 1.257 56.147 54.840 0.082 0.000 0.920 147 L CB 0.919 42.974 42.059 -0.007 0.000 1.173 147 L HN 0.380 nan 8.230 nan 0.000 0.489 148 S N 5.321 121.179 115.700 0.264 0.000 2.541 148 S HA 0.491 4.963 4.470 0.003 0.000 0.271 148 S C -1.944 172.722 174.600 0.111 0.000 1.133 148 S CA -1.058 57.249 58.200 0.179 0.000 0.876 148 S CB 2.115 65.357 63.200 0.069 0.000 1.105 148 S HN 0.394 nan 8.310 nan 0.000 0.470 149 P HA -0.157 nan 4.420 nan 0.000 0.215 149 P C 0.840 178.078 177.300 -0.104 0.000 1.157 149 P CA 1.558 64.396 63.100 -0.436 0.000 0.874 149 P CB -0.081 31.228 31.700 -0.651 0.000 0.790 150 E N -0.143 120.013 120.200 -0.073 0.000 2.333 150 E HA -0.199 4.153 4.350 0.003 0.000 0.200 150 E C 1.671 178.288 176.600 0.028 0.000 1.010 150 E CA 1.338 57.728 56.400 -0.017 0.000 0.841 150 E CB -0.787 28.903 29.700 -0.017 0.000 0.757 150 E HN 0.244 nan 8.360 nan 0.000 0.508 151 K N -0.438 119.999 120.400 0.062 0.000 2.352 151 K HA 0.262 4.584 4.320 0.003 0.000 0.194 151 K C 0.412 177.064 176.600 0.086 0.000 1.038 151 K CA 0.522 56.853 56.287 0.072 0.000 1.023 151 K CB 0.912 33.462 32.500 0.084 0.000 0.840 151 K HN 0.251 nan 8.250 nan 0.000 0.519 152 G N -0.692 108.172 108.800 0.108 0.000 2.350 152 G HA2 0.010 3.972 3.960 0.003 0.000 0.276 152 G HA3 0.010 3.972 3.960 0.003 0.000 0.276 152 G C -1.361 173.634 174.900 0.158 0.000 1.313 152 G CA -0.421 44.746 45.100 0.111 0.000 0.903 152 G HN 0.090 nan 8.290 nan 0.000 0.490 153 S N -1.338 114.464 115.700 0.169 0.000 2.646 153 S HA 0.760 5.232 4.470 0.003 0.000 0.276 153 S C -0.239 174.488 174.600 0.211 0.000 1.222 153 S CA -0.512 57.807 58.200 0.199 0.000 1.014 153 S CB 1.802 65.114 63.200 0.188 0.000 0.991 153 S HN 1.361 nan 8.310 nan 0.000 0.533 154 V N 2.898 122.882 119.914 0.116 0.000 2.459 154 V HA 0.403 4.525 4.120 0.003 0.000 0.295 154 V C 0.013 176.018 176.094 -0.149 0.000 1.029 154 V CA -0.954 61.325 62.300 -0.036 0.000 0.874 154 V CB 1.434 33.157 31.823 -0.168 0.000 0.985 154 V HN 0.898 nan 8.190 nan 0.000 0.438 155 L N 5.725 126.726 121.223 -0.370 0.000 2.375 155 L HA 0.636 4.978 4.340 0.003 0.000 0.271 155 L C -0.867 175.777 176.870 -0.377 0.000 1.107 155 L CA -0.042 54.457 54.840 -0.568 0.000 0.806 155 L CB 1.809 43.108 42.059 -1.267 0.000 1.146 155 L HN 0.489 nan 8.230 nan 0.000 0.447 156 V N 3.298 123.038 119.914 -0.290 0.000 2.462 156 V HA 0.214 4.336 4.120 0.003 0.000 0.288 156 V C 0.287 176.274 176.094 -0.178 0.000 1.020 156 V CA -0.685 61.489 62.300 -0.210 0.000 0.857 156 V CB 1.772 33.505 31.823 -0.150 0.000 1.013 156 V HN 0.927 nan 8.190 nan 0.000 0.431 157 T N 0.481 114.925 114.554 -0.182 0.000 2.849 157 T HA 0.563 4.915 4.350 0.003 0.000 0.284 157 T C 1.194 175.839 174.700 -0.092 0.000 1.004 157 T CA 0.440 62.460 62.100 -0.133 0.000 1.021 157 T CB 1.467 70.253 68.868 -0.137 0.000 1.013 157 T HN 2.007 nan 8.240 nan 0.000 0.527 158 G N 0.243 109.007 108.800 -0.059 0.000 2.179 158 G HA2 0.029 3.991 3.960 0.003 0.000 0.257 158 G HA3 0.029 3.991 3.960 0.003 0.000 0.257 158 G C 0.524 175.411 174.900 -0.021 0.000 1.010 158 G CA 0.257 45.333 45.100 -0.040 0.000 0.736 158 G HN 1.442 nan 8.290 nan 0.000 0.513 159 A N -1.744 121.065 122.820 -0.018 0.000 2.264 159 A HA 0.565 4.887 4.320 0.003 0.000 0.291 159 A C 1.951 179.572 177.584 0.062 0.000 1.253 159 A CA 2.053 54.090 52.037 0.000 0.000 0.865 159 A CB -0.399 18.597 19.000 -0.006 0.000 1.129 159 A HN 1.773 nan 8.150 nan 0.000 0.513 160 T N -2.506 112.134 114.554 0.142 0.000 12.493 160 T HA -0.217 4.136 4.350 0.003 0.000 0.412 160 T C 1.129 175.913 174.700 0.140 0.000 1.492 160 T CA 2.704 64.931 62.100 0.213 0.000 2.445 160 T CB -1.848 67.092 68.868 0.119 0.000 2.784 160 T HN 2.133 nan 8.240 nan 0.000 0.755 161 G N -0.344 108.505 108.800 0.081 0.000 2.529 161 G HA2 0.450 4.412 3.960 0.003 0.000 0.277 161 G HA3 0.450 4.412 3.960 0.003 0.000 0.277 161 G C 1.225 176.174 174.900 0.082 0.000 1.383 161 G CA 0.409 45.551 45.100 0.070 0.000 1.050 161 G HN 0.746 nan 8.290 nan 0.000 0.526 162 G N -1.595 107.247 108.800 0.071 0.000 2.425 162 G HA2 -0.055 3.907 3.960 0.003 0.000 0.213 162 G HA3 -0.055 3.907 3.960 0.003 0.000 0.213 162 G C 1.765 176.692 174.900 0.046 0.000 1.201 162 G CA 1.223 46.366 45.100 0.071 0.000 0.799 162 G HN 0.456 nan 8.290 nan 0.000 0.534 163 V N 1.794 121.720 119.914 0.020 0.000 2.282 163 V HA -0.146 3.976 4.120 0.003 0.000 0.249 163 V C 3.133 179.209 176.094 -0.029 0.000 1.057 163 V CA 2.293 64.584 62.300 -0.014 0.000 1.032 163 V CB -1.136 30.663 31.823 -0.040 0.000 0.645 163 V HN 0.448 nan 8.190 nan 0.000 0.447 164 G N -0.409 108.375 108.800 -0.026 0.000 2.402 164 G HA2 -0.115 3.848 3.960 0.003 0.000 0.216 164 G HA3 -0.115 3.848 3.960 0.003 0.000 0.216 164 G C 1.607 176.488 174.900 -0.030 0.000 1.162 164 G CA 0.863 45.937 45.100 -0.043 0.000 0.777 164 G HN 0.606 nan 8.290 nan 0.000 0.539 165 G N 0.760 109.564 108.800 0.007 0.000 2.422 165 G HA2 -0.072 3.891 3.960 0.003 0.000 0.218 165 G HA3 -0.072 3.891 3.960 0.003 0.000 0.218 165 G C 1.700 176.585 174.900 -0.024 0.000 1.140 165 G CA 0.768 45.865 45.100 -0.005 0.000 0.775 165 G HN 0.409 nan 8.290 nan 0.000 0.545 166 I N 1.404 121.978 120.570 0.007 0.000 2.406 166 I HA 0.048 4.220 4.170 0.003 0.000 0.249 166 I C 3.135 179.244 176.117 -0.013 0.000 1.122 166 I CA 0.960 62.275 61.300 0.025 0.000 1.431 166 I CB -0.136 37.918 38.000 0.091 0.000 1.087 166 I HN 0.179 nan 8.210 nan 0.000 0.424 167 A N 0.318 123.111 122.820 -0.045 0.000 1.908 167 A HA -0.188 4.134 4.320 0.003 0.000 0.218 167 A C 2.457 179.997 177.584 -0.074 0.000 1.181 167 A CA 2.107 54.097 52.037 -0.079 0.000 0.627 167 A CB -1.133 17.803 19.000 -0.107 0.000 0.818 167 A HN 0.232 nan 8.150 nan 0.000 0.445 168 V N 0.188 120.059 119.914 -0.072 0.000 2.332 168 V HA -0.159 3.963 4.120 0.003 0.000 0.248 168 V C 1.782 177.846 176.094 -0.049 0.000 1.055 168 V CA 1.608 63.865 62.300 -0.071 0.000 1.038 168 V CB -0.825 30.944 31.823 -0.091 0.000 0.651 168 V HN 0.486 nan 8.190 nan 0.000 0.450 172 N N 0.732 119.497 118.700 0.108 0.000 2.216 172 N HA -0.219 4.523 4.740 0.003 0.000 0.183 172 N C 1.650 177.195 175.510 0.057 0.000 1.017 172 N CA 1.638 54.733 53.050 0.077 0.000 0.861 172 N CB 0.452 38.956 38.487 0.028 0.000 0.986 172 N HN 0.274 nan 8.380 nan 0.000 0.428 173 K N 1.247 121.679 120.400 0.053 0.000 2.211 173 K HA 0.024 4.346 4.320 0.003 0.000 0.203 173 K C 1.801 178.424 176.600 0.037 0.000 1.050 173 K CA 0.867 57.176 56.287 0.038 0.000 0.945 173 K CB -0.018 32.506 32.500 0.040 0.000 0.732 173 K HN 0.019 nan 8.250 nan 0.000 0.451 174 R N -0.358 120.187 120.500 0.076 0.000 2.235 174 R HA 0.062 4.404 4.340 0.003 0.000 0.213 174 R C 0.858 177.112 176.300 -0.077 0.000 1.059 174 R CA 1.013 57.136 56.100 0.039 0.000 0.997 174 R CB -0.236 30.170 30.300 0.177 0.000 0.884 174 R HN 0.572 nan 8.270 nan 0.000 0.462 175 G N 0.127 108.909 108.800 -0.030 0.000 2.131 175 G HA2 -0.267 3.695 3.960 0.003 0.000 0.223 175 G HA3 -0.267 3.695 3.960 0.003 0.000 0.223 175 G C -0.143 174.668 174.900 -0.148 0.000 0.990 175 G CA -0.187 44.861 45.100 -0.087 0.000 0.671 175 G HN 0.254 nan 8.290 nan 0.000 0.521 176 Y N 0.956 121.251 120.300 -0.008 0.000 2.459 176 Y HA 0.367 4.917 4.550 -0.001 0.000 0.349 176 Y C 0.885 176.785 175.900 0.001 0.000 1.266 176 Y CA 0.232 58.330 58.100 -0.004 0.000 1.483 176 Y CB 0.474 38.928 38.460 -0.011 0.000 1.362 176 Y HN 0.068 nan 8.280 nan 0.000 0.628 177 D N 1.270 121.785 120.400 0.192 0.000 2.317 177 D HA 0.222 4.864 4.640 0.003 0.000 0.234 177 D C -0.784 175.590 176.300 0.122 0.000 1.112 177 D CA -0.191 53.881 54.000 0.121 0.000 0.840 177 D CB 1.471 42.329 40.800 0.098 0.000 1.078 177 D HN 0.296 nan 8.370 nan 0.000 0.486 178 V N 2.538 122.500 119.914 0.079 0.000 2.481 178 V HA 0.394 4.516 4.120 0.003 0.000 0.286 178 V C -0.600 175.511 176.094 0.027 0.000 1.042 178 V CA -0.375 61.947 62.300 0.036 0.000 0.928 178 V CB 1.557 33.383 31.823 0.005 0.000 0.986 178 V HN 0.214 nan 8.190 nan 0.000 0.462 179 V N 7.393 127.311 119.914 0.006 0.000 2.293 179 V HA 0.659 4.781 4.120 0.003 0.000 0.275 179 V C 0.680 176.740 176.094 -0.057 0.000 1.021 179 V CA -0.104 62.207 62.300 0.019 0.000 0.815 179 V CB 0.847 32.747 31.823 0.130 0.000 1.025 179 V HN 1.188 nan 8.190 nan 0.000 0.448 180 A N 3.743 126.541 122.820 -0.036 0.000 2.366 180 A HA 0.659 4.981 4.320 0.003 0.000 0.272 180 A C 0.421 177.989 177.584 -0.027 0.000 1.135 180 A CA -0.091 51.916 52.037 -0.050 0.000 0.804 180 A CB 0.737 19.713 19.000 -0.040 0.000 1.064 180 A HN 0.910 nan 8.150 nan 0.000 0.499 181 S N 2.268 117.941 115.700 -0.045 0.000 2.733 181 S HA 0.634 5.106 4.470 0.003 0.000 0.307 181 S C -0.500 174.094 174.600 -0.010 0.000 1.127 181 S CA -0.194 57.993 58.200 -0.021 0.000 1.097 181 S CB 0.840 64.002 63.200 -0.064 0.000 1.003 181 S HN 0.977 nan 8.310 nan 0.000 0.477 182 T N 2.517 117.080 114.554 0.016 0.000 2.883 182 T HA 0.609 4.961 4.350 0.003 0.000 0.301 182 T C 1.028 175.747 174.700 0.032 0.000 1.158 182 T CA -0.039 62.076 62.100 0.024 0.000 1.007 182 T CB 1.388 70.279 68.868 0.040 0.000 1.186 182 T HN 0.699 nan 8.240 nan 0.000 0.499 183 G N 1.490 110.308 108.800 0.029 0.000 2.920 183 G HA2 0.025 3.987 3.960 0.003 0.000 0.208 183 G HA3 0.025 3.987 3.960 0.003 0.000 0.208 183 G C 0.601 175.517 174.900 0.028 0.000 1.159 183 G CA -0.133 44.985 45.100 0.029 0.000 0.784 183 G HN 0.660 nan 8.290 nan 0.000 0.535 184 N N 0.932 119.651 118.700 0.031 0.000 2.378 184 N HA 0.176 4.918 4.740 0.003 0.000 0.243 184 N C 0.036 175.563 175.510 0.028 0.000 1.137 184 N CA -0.423 52.642 53.050 0.025 0.000 0.862 184 N CB 0.269 38.767 38.487 0.018 0.000 1.116 184 N HN -0.020 nan 8.380 nan 0.000 0.499 185 R N 1.368 121.887 120.500 0.032 0.000 1.669 185 R HA -0.191 4.151 4.340 0.003 0.000 0.371 185 R C -0.169 176.149 176.300 0.029 0.000 1.277 185 R CA 1.103 57.220 56.100 0.028 0.000 1.232 185 R CB -2.084 28.228 30.300 0.020 0.000 3.486 185 R HN 0.592 nan 8.270 nan 0.000 0.481 186 E N 0.706 120.927 120.200 0.034 0.000 3.487 186 E HA 0.147 4.499 4.350 0.003 0.000 0.335 186 E C 0.916 177.539 176.600 0.038 0.000 1.700 186 E CA 1.854 58.276 56.400 0.036 0.000 1.219 186 E CB -1.604 28.111 29.700 0.025 0.000 0.671 186 E HN 2.193 nan 8.360 nan 0.000 0.348 187 A N 0.023 122.881 122.820 0.063 0.000 3.397 187 A HA 0.460 4.782 4.320 0.003 0.000 0.195 187 A C 2.273 179.960 177.584 0.171 0.000 1.103 187 A CA 1.722 53.821 52.037 0.103 0.000 2.244 187 A CB -1.853 17.195 19.000 0.081 0.000 0.402 187 A HN 2.520 nan 8.150 nan 0.000 0.566 188 A N 0.767 123.649 122.820 0.103 0.000 1.865 188 A HA -0.425 3.897 4.320 0.003 0.000 0.244 188 A C 1.355 178.989 177.584 0.084 0.000 1.984 188 A CA 3.169 55.252 52.037 0.077 0.000 0.785 188 A CB -1.361 17.671 19.000 0.054 0.000 0.849 188 A HN 0.908 nan 8.150 nan 0.000 0.501 189 D N -2.994 117.462 120.400 0.093 0.000 2.277 189 D HA 0.033 4.675 4.640 0.003 0.000 0.208 189 D C 1.594 177.968 176.300 0.123 0.000 0.962 189 D CA 1.051 55.101 54.000 0.084 0.000 0.865 189 D CB -0.206 40.635 40.800 0.068 0.000 0.939 189 D HN 0.706 nan 8.370 nan 0.000 0.510 190 Y N 1.512 121.816 120.300 0.007 0.000 2.200 190 Y HA -0.085 4.468 4.550 0.004 0.000 0.290 190 Y C 1.624 177.527 175.900 0.005 0.000 1.137 190 Y CA 1.188 59.291 58.100 0.005 0.000 1.163 190 Y CB -0.258 38.205 38.460 0.005 0.000 0.988 190 Y HN -0.073 nan 8.280 nan 0.000 0.518 191 L N 0.368 121.539 121.223 -0.085 0.000 2.261 191 L HA -0.216 4.126 4.340 0.003 0.000 0.216 191 L C 2.346 179.120 176.870 -0.159 0.000 1.114 191 L CA 1.386 56.104 54.840 -0.204 0.000 0.777 191 L CB -0.479 41.562 42.059 -0.030 0.000 0.910 191 L HN 0.258 nan 8.230 nan 0.000 0.440 192 K N -0.498 119.854 120.400 -0.080 0.000 2.076 192 K HA -0.092 4.230 4.320 0.003 0.000 0.204 192 K C 2.056 178.612 176.600 -0.072 0.000 1.051 192 K CA 0.628 56.884 56.287 -0.053 0.000 0.949 192 K CB -0.051 32.443 32.500 -0.010 0.000 0.726 192 K HN 0.301 nan 8.250 nan 0.000 0.443 193 Q N 0.870 120.623 119.800 -0.079 0.000 2.248 193 Q HA -0.138 4.204 4.340 0.003 0.000 0.208 193 Q C 2.019 177.936 176.000 -0.138 0.000 0.984 193 Q CA 1.169 56.923 55.803 -0.082 0.000 0.875 193 Q CB -0.291 28.415 28.738 -0.054 0.000 0.910 193 Q HN 0.373 nan 8.270 nan 0.000 0.433 194 L N -1.076 120.005 121.223 -0.236 0.000 2.492 194 L HA 0.074 4.416 4.340 0.003 0.000 0.223 194 L C 1.210 178.007 176.870 -0.122 0.000 1.132 194 L CA 0.623 55.329 54.840 -0.223 0.000 0.850 194 L CB -0.013 41.834 42.059 -0.355 0.000 0.966 194 L HN 0.415 nan 8.230 nan 0.000 0.454 195 G N -0.571 108.176 108.800 -0.089 0.000 2.184 195 G HA2 -0.186 3.776 3.960 0.003 0.000 0.206 195 G HA3 -0.186 3.776 3.960 0.003 0.000 0.206 195 G C 0.354 175.231 174.900 -0.037 0.000 0.995 195 G CA -0.198 44.874 45.100 -0.047 0.000 0.651 195 G HN 0.408 nan 8.290 nan 0.000 0.511 196 A N 0.385 123.172 122.820 -0.055 0.000 2.462 196 A HA 0.709 5.032 4.320 0.003 0.000 0.243 196 A C 1.475 179.056 177.584 -0.004 0.000 1.076 196 A CA 1.239 53.259 52.037 -0.029 0.000 0.773 196 A CB 0.595 19.573 19.000 -0.037 0.000 1.010 196 A HN 0.826 nan 8.150 nan 0.000 0.493 197 S N 0.249 115.959 115.700 0.016 0.000 2.478 197 S HA 0.082 4.554 4.470 0.003 0.000 0.222 197 S C 0.709 175.326 174.600 0.029 0.000 1.008 197 S CA 0.627 58.841 58.200 0.024 0.000 0.928 197 S CB -0.010 63.214 63.200 0.038 0.000 0.781 197 S HN 0.792 nan 8.310 nan 0.000 0.518 198 E N -0.064 120.157 120.200 0.035 0.000 2.433 198 E HA 0.545 4.897 4.350 0.003 0.000 0.278 198 E C -1.902 174.723 176.600 0.041 0.000 0.976 198 E CA -0.477 55.950 56.400 0.046 0.000 0.793 198 E CB 2.500 32.242 29.700 0.070 0.000 1.311 198 E HN -0.106 nan 8.360 nan 0.000 0.460 199 V N 3.236 123.178 119.914 0.047 0.000 2.655 199 V HA 0.424 4.546 4.120 0.003 0.000 0.301 199 V C -0.116 176.011 176.094 0.055 0.000 1.082 199 V CA -0.583 61.743 62.300 0.043 0.000 0.899 199 V CB 1.391 33.236 31.823 0.036 0.000 1.014 199 V HN 0.586 nan 8.190 nan 0.000 0.429 200 I N 1.805 122.413 120.570 0.063 0.000 3.445 200 I HA 0.995 5.167 4.170 0.003 0.000 0.303 200 I C 0.089 176.243 176.117 0.060 0.000 1.129 200 I CA -0.714 60.632 61.300 0.076 0.000 0.989 200 I CB 2.428 40.502 38.000 0.124 0.000 1.314 200 I HN 0.617 nan 8.210 nan 0.000 0.488 201 S N -0.061 115.677 115.700 0.063 0.000 2.715 201 S HA 0.538 5.010 4.470 0.003 0.000 0.307 201 S C 0.700 175.335 174.600 0.059 0.000 1.119 201 S CA -0.947 57.283 58.200 0.050 0.000 0.937 201 S CB 2.064 65.288 63.200 0.041 0.000 1.150 201 S HN 0.753 nan 8.310 nan 0.000 0.521 202 R N 0.617 121.147 120.500 0.050 0.000 2.113 202 R HA -0.153 4.189 4.340 0.003 0.000 0.244 202 R C 1.724 178.071 176.300 0.078 0.000 1.142 202 R CA 2.084 58.224 56.100 0.066 0.000 0.953 202 R CB -0.769 29.570 30.300 0.064 0.000 0.860 202 R HN 0.663 nan 8.270 nan 0.000 0.438 203 E N 0.736 120.961 120.200 0.041 0.000 2.160 203 E HA -0.160 4.192 4.350 0.003 0.000 0.195 203 E C 1.517 178.141 176.600 0.039 0.000 0.991 203 E CA 1.245 57.649 56.400 0.006 0.000 0.810 203 E CB -0.232 29.462 29.700 -0.011 0.000 0.742 203 E HN 0.319 nan 8.360 nan 0.000 0.466 204 D N -0.484 119.962 120.400 0.078 0.000 2.224 204 D HA -0.056 4.586 4.640 0.003 0.000 0.205 204 D C 1.831 178.258 176.300 0.213 0.000 0.965 204 D CA 0.504 54.575 54.000 0.118 0.000 0.852 204 D CB 0.165 41.038 40.800 0.122 0.000 0.947 204 D HN 0.073 nan 8.370 nan 0.000 0.494 205 V N -0.204 119.842 119.914 0.219 0.000 2.255 205 V HA -0.131 3.991 4.120 0.003 0.000 0.243 205 V C 0.631 176.925 176.094 0.332 0.000 1.038 205 V CA 1.056 63.533 62.300 0.294 0.000 1.008 205 V CB -0.268 31.645 31.823 0.151 0.000 0.645 205 V HN 0.162 nan 8.190 nan 0.000 0.449 206 Y N 1.043 121.393 120.300 0.083 0.000 2.470 206 Y HA 0.541 5.094 4.550 0.004 0.000 0.341 206 Y C -0.726 175.200 175.900 0.044 0.000 1.021 206 Y CA -1.644 56.494 58.100 0.063 0.000 1.025 206 Y CB 1.645 40.133 38.460 0.046 0.000 1.266 206 Y HN 0.364 nan 8.280 nan 0.000 0.448 207 D N 2.244 122.271 120.400 -0.622 0.000 3.368 207 D HA 0.334 4.976 4.640 0.003 0.000 0.189 207 D C 1.621 177.515 176.300 -0.676 0.000 1.279 207 D CA 0.307 54.000 54.000 -0.513 0.000 1.206 207 D CB -0.404 40.270 40.800 -0.211 0.000 1.136 207 D HN 0.722 nan 8.370 nan 0.000 0.490 208 G N -0.431 108.169 108.800 -0.335 0.000 2.599 208 G HA2 -0.080 3.882 3.960 0.003 0.000 0.219 208 G HA3 -0.080 3.882 3.960 0.003 0.000 0.219 208 G C 0.820 175.571 174.900 -0.249 0.000 1.193 208 G CA 2.531 47.488 45.100 -0.239 0.000 0.778 208 G HN 0.837 nan 8.290 nan 0.000 0.589 209 T N -1.978 112.482 114.554 -0.157 0.000 2.910 209 T HA 0.666 5.018 4.350 0.003 0.000 0.287 209 T C -0.724 174.102 174.700 0.209 0.000 1.050 209 T CA -0.569 61.559 62.100 0.047 0.000 1.011 209 T CB 2.050 70.924 68.868 0.010 0.000 1.195 209 T HN 0.845 nan 8.240 nan 0.000 0.540 210 L N -1.714 119.605 121.223 0.160 0.000 2.455 210 L HA 0.848 5.190 4.340 0.003 0.000 0.264 210 L C -0.874 176.052 176.870 0.092 0.000 0.968 210 L CA -1.017 53.917 54.840 0.157 0.000 0.827 210 L CB 2.114 44.273 42.059 0.167 0.000 1.317 210 L HN 0.903 nan 8.230 nan 0.000 0.407 211 K N 1.970 122.417 120.400 0.077 0.000 2.318 211 K HA 0.796 5.119 4.320 0.003 0.000 0.249 211 K C 0.716 177.343 176.600 0.045 0.000 0.942 211 K CA -0.044 56.267 56.287 0.041 0.000 0.808 211 K CB 2.287 34.798 32.500 0.019 0.000 1.189 211 K HN 0.877 nan 8.250 nan 0.000 0.428 212 A N 4.263 127.098 122.820 0.025 0.000 1.859 212 A HA -0.056 4.266 4.320 0.003 0.000 0.217 212 A C 0.619 178.226 177.584 0.039 0.000 1.198 212 A CA 1.167 53.236 52.037 0.053 0.000 0.629 212 A CB -0.479 18.471 19.000 -0.084 0.000 0.830 212 A HN 0.575 nan 8.150 nan 0.000 0.446 213 L N 0.099 121.303 121.223 -0.032 0.000 2.333 213 L HA 0.423 4.766 4.340 0.003 0.000 0.280 213 L C -0.369 176.490 176.870 -0.018 0.000 1.004 213 L CA -0.587 54.244 54.840 -0.015 0.000 0.820 213 L CB 2.091 44.130 42.059 -0.035 0.000 1.247 213 L HN 0.154 nan 8.230 nan 0.000 0.416 214 S N 1.015 116.708 115.700 -0.010 0.000 2.758 214 S HA 0.409 4.881 4.470 0.003 0.000 0.292 214 S C -0.313 174.260 174.600 -0.045 0.000 1.131 214 S CA -0.829 57.356 58.200 -0.024 0.000 0.997 214 S CB 1.210 64.400 63.200 -0.017 0.000 1.111 214 S HN 0.327 nan 8.310 nan 0.000 0.552 215 K N 2.776 123.137 120.400 -0.065 0.000 2.504 215 K HA -0.031 4.291 4.320 0.003 0.000 0.278 215 K C -0.006 176.521 176.600 -0.122 0.000 1.025 215 K CA 0.624 56.858 56.287 -0.089 0.000 1.093 215 K CB -0.328 32.107 32.500 -0.108 0.000 0.873 215 K HN 0.429 nan 8.250 nan 0.000 0.483 216 Q N 3.221 122.961 119.800 -0.101 0.000 2.300 216 Q HA -0.065 4.278 4.340 0.003 0.000 0.280 216 Q C 0.322 176.183 176.000 -0.231 0.000 1.033 216 Q CA 0.374 56.107 55.803 -0.117 0.000 0.903 216 Q CB 0.556 29.261 28.738 -0.055 0.000 1.195 216 Q HN 0.552 nan 8.270 nan 0.000 0.386 217 Q N 1.215 120.784 119.800 -0.385 0.000 2.245 217 Q HA 0.087 4.429 4.340 0.003 0.000 0.250 217 Q C 0.256 175.865 176.000 -0.652 0.000 0.830 217 Q CA 0.158 55.519 55.803 -0.737 0.000 0.950 217 Q CB 0.972 28.749 28.738 -1.603 0.000 1.124 217 Q HN 0.783 nan 8.270 nan 0.000 0.502 218 W N -1.456 119.841 121.300 -0.004 0.000 3.900 218 W HA 0.252 4.913 4.660 0.001 0.000 0.186 218 W C 1.100 177.615 176.519 -0.007 0.000 1.082 218 W CA 0.606 57.947 57.345 -0.006 0.000 1.537 218 W CB 0.374 29.824 29.460 -0.018 0.000 0.639 218 W HN 0.225 nan 8.180 nan 0.000 0.912 219 Q N -0.181 119.757 119.800 0.231 0.000 7.529 219 Q HA -0.128 4.214 4.340 0.003 0.000 0.353 219 Q C 0.262 176.305 176.000 0.071 0.000 1.305 219 Q CA 1.478 57.360 55.803 0.131 0.000 0.515 219 Q CB -1.658 27.160 28.738 0.133 0.000 0.168 219 Q HN 0.196 nan 8.270 nan 0.000 0.860 220 G N 0.247 109.080 108.800 0.055 0.000 2.673 220 G HA2 0.785 4.747 3.960 0.003 0.000 0.292 220 G HA3 0.785 4.747 3.960 0.003 0.000 0.292 220 G C -1.785 173.037 174.900 -0.129 0.000 1.450 220 G CA -0.009 45.060 45.100 -0.051 0.000 0.837 220 G HN 0.848 nan 8.290 nan 0.000 0.505 221 A N 0.037 122.755 122.820 -0.171 0.000 2.455 221 A HA 0.743 5.066 4.320 0.003 0.000 0.300 221 A C -0.743 176.720 177.584 -0.202 0.000 1.040 221 A CA -0.532 51.358 52.037 -0.244 0.000 0.697 221 A CB 1.869 20.689 19.000 -0.299 0.000 1.265 221 A HN 1.407 nan 8.150 nan 0.000 0.407 222 V N 2.159 121.946 119.914 -0.212 0.000 2.488 222 V HA 0.324 4.446 4.120 0.003 0.000 0.277 222 V C -0.388 175.604 176.094 -0.169 0.000 1.046 222 V CA 0.140 62.333 62.300 -0.179 0.000 0.986 222 V CB 1.186 32.903 31.823 -0.176 0.000 0.989 222 V HN 0.857 nan 8.190 nan 0.000 0.475 223 D N 6.765 127.079 120.400 -0.143 0.000 2.408 223 D HA 0.422 5.064 4.640 0.003 0.000 0.261 223 D C -2.018 174.215 176.300 -0.112 0.000 1.190 223 D CA -1.820 52.102 54.000 -0.130 0.000 0.910 223 D CB 2.130 42.855 40.800 -0.125 0.000 1.097 223 D HN 0.240 nan 8.370 nan 0.000 0.522 224 P HA 0.074 nan 4.420 nan 0.000 0.261 224 P C 0.736 177.965 177.300 -0.120 0.000 1.268 224 P CA 0.071 63.106 63.100 -0.110 0.000 0.833 224 P CB 0.717 32.355 31.700 -0.102 0.000 1.231 225 V N -0.860 118.989 119.914 -0.109 0.000 3.578 225 V HA 0.242 4.364 4.120 0.003 0.000 0.290 225 V C 1.443 177.479 176.094 -0.096 0.000 1.376 225 V CA 0.215 62.453 62.300 -0.104 0.000 1.083 225 V CB -0.712 31.061 31.823 -0.084 0.000 0.911 225 V HN 0.107 nan 8.190 nan 0.000 0.433 226 G N 0.615 109.359 108.800 -0.094 0.000 2.752 226 G HA2 0.306 4.268 3.960 0.003 0.000 0.226 226 G HA3 0.306 4.268 3.960 0.003 0.000 0.226 226 G C 0.636 175.484 174.900 -0.086 0.000 1.185 226 G CA 0.947 45.994 45.100 -0.088 0.000 0.854 226 G HN 0.820 nan 8.290 nan 0.000 0.540 227 G N 0.539 109.278 108.800 -0.102 0.000 2.601 227 G HA2 0.077 4.039 3.960 0.003 0.000 0.080 227 G HA3 0.077 4.039 3.960 0.003 0.000 0.080 227 G C 0.782 175.588 174.900 -0.158 0.000 1.046 227 G CA 0.304 45.345 45.100 -0.098 0.000 1.143 227 G HN 0.596 nan 8.290 nan 0.000 0.507 228 K N 0.215 120.491 120.400 -0.207 0.000 2.167 228 K HA 0.078 4.400 4.320 0.003 0.000 0.203 228 K C 2.478 178.634 176.600 -0.740 0.000 1.052 228 K CA 1.426 57.499 56.287 -0.357 0.000 0.956 228 K CB -0.002 32.347 32.500 -0.252 0.000 0.735 228 K HN 0.464 nan 8.250 nan 0.000 0.451 229 Q N 1.011 120.453 119.800 -0.597 0.000 2.135 229 Q HA -0.214 4.128 4.340 0.003 0.000 0.204 229 Q C 2.071 177.880 176.000 -0.319 0.000 0.981 229 Q CA 1.473 56.950 55.803 -0.544 0.000 0.856 229 Q CB -0.087 28.568 28.738 -0.139 0.000 0.902 229 Q HN 0.311 nan 8.270 nan 0.000 0.425 230 L N 0.376 121.466 121.223 -0.221 0.000 2.056 230 L HA 0.002 4.344 4.340 0.003 0.000 0.207 230 L C 2.301 179.105 176.870 -0.111 0.000 1.078 230 L CA 2.007 56.765 54.840 -0.136 0.000 0.749 230 L CB -0.691 41.309 42.059 -0.097 0.000 0.901 230 L HN 0.221 nan 8.230 nan 0.000 0.433 231 A N -0.931 121.809 122.820 -0.134 0.000 1.940 231 A HA -0.251 4.071 4.320 0.003 0.000 0.219 231 A C 2.515 180.060 177.584 -0.065 0.000 1.176 231 A CA 2.014 54.010 52.037 -0.068 0.000 0.631 231 A CB -1.227 17.736 19.000 -0.061 0.000 0.814 231 A HN 0.602 nan 8.150 nan 0.000 0.446 232 S N -0.118 115.483 115.700 -0.165 0.000 2.351 232 S HA -0.194 4.278 4.470 0.003 0.000 0.220 232 S C 2.066 176.713 174.600 0.079 0.000 1.035 232 S CA 1.766 59.966 58.200 -0.001 0.000 1.031 232 S CB -0.685 62.585 63.200 0.116 0.000 0.928 232 S HN 0.942 nan 8.310 nan 0.000 0.433 233 L N 1.313 122.570 121.223 0.057 0.000 2.081 233 L HA -0.033 4.309 4.340 0.003 0.000 0.212 233 L C 2.118 179.050 176.870 0.103 0.000 1.080 233 L CA 1.861 56.775 54.840 0.123 0.000 0.754 233 L CB -0.825 41.232 42.059 -0.004 0.000 0.893 233 L HN 0.381 nan 8.230 nan 0.000 0.433 234 L N 0.445 121.676 121.223 0.013 0.000 2.131 234 L HA -0.156 4.186 4.340 0.003 0.000 0.210 234 L C 2.660 179.508 176.870 -0.038 0.000 1.092 234 L CA 1.366 56.176 54.840 -0.051 0.000 0.759 234 L CB -0.787 41.199 42.059 -0.122 0.000 0.903 234 L HN 0.628 nan 8.230 nan 0.000 0.435 235 S N -1.099 114.612 115.700 0.019 0.000 2.555 235 S HA -0.079 4.393 4.470 0.003 0.000 0.230 235 S C 1.421 176.040 174.600 0.032 0.000 0.978 235 S CA 0.453 58.666 58.200 0.021 0.000 0.934 235 S CB -0.187 63.038 63.200 0.042 0.000 0.766 235 S HN 0.424 nan 8.310 nan 0.000 0.533 236 K N 0.436 120.889 120.400 0.089 0.000 2.440 236 K HA 0.412 4.734 4.320 0.003 0.000 0.206 236 K C -0.589 176.076 176.600 0.107 0.000 1.025 236 K CA -0.097 56.235 56.287 0.076 0.000 1.135 236 K CB 0.248 32.840 32.500 0.154 0.000 0.856 236 K HN 0.380 nan 8.250 nan 0.000 0.502 237 I N 1.561 122.189 120.570 0.097 0.000 2.412 237 I HA 0.067 4.240 4.170 0.003 0.000 0.296 237 I C 0.534 176.682 176.117 0.052 0.000 0.987 237 I CA -0.649 60.721 61.300 0.117 0.000 1.180 237 I CB 1.591 39.629 38.000 0.064 0.000 1.340 237 I HN 0.048 nan 8.210 nan 0.000 0.455 238 Q N 3.251 123.094 119.800 0.071 0.000 2.539 238 Q HA -0.057 4.286 4.340 0.003 0.000 0.268 238 Q C -0.658 175.390 176.000 0.079 0.000 1.109 238 Q CA 0.153 55.998 55.803 0.070 0.000 0.968 238 Q CB 0.352 29.137 28.738 0.079 0.000 1.309 238 Q HN 0.463 nan 8.270 nan 0.000 0.497 239 Y N 0.104 120.403 120.300 -0.002 0.000 2.805 239 Y HA 0.023 4.573 4.550 -0.000 0.000 0.337 239 Y C 1.283 177.184 175.900 0.002 0.000 1.252 239 Y CA 1.681 59.779 58.100 -0.003 0.000 1.515 239 Y CB 0.140 38.599 38.460 -0.001 0.000 1.305 239 Y HN 0.862 nan 8.280 nan 0.000 0.600 240 G N 3.607 112.018 108.800 -0.649 0.000 2.233 240 G HA2 -0.272 3.690 3.960 0.003 0.000 0.270 240 G HA3 -0.272 3.690 3.960 0.003 0.000 0.270 240 G C 0.589 175.383 174.900 -0.177 0.000 1.011 240 G CA 0.375 45.207 45.100 -0.447 0.000 0.762 240 G HN 1.236 nan 8.290 nan 0.000 0.511 241 G N -0.767 107.963 108.800 -0.117 0.000 2.653 241 G HA2 0.709 4.671 3.960 0.003 0.000 0.265 241 G HA3 0.709 4.671 3.960 0.003 0.000 0.265 241 G C 0.285 175.144 174.900 -0.069 0.000 1.237 241 G CA 0.748 45.814 45.100 -0.056 0.000 0.946 241 G HN 1.655 nan 8.290 nan 0.000 0.522 242 S N -2.271 113.395 115.700 -0.056 0.000 2.579 242 S HA 0.628 5.100 4.470 0.003 0.000 0.272 242 S C -1.197 173.362 174.600 -0.069 0.000 1.141 242 S CA -0.792 57.373 58.200 -0.059 0.000 0.843 242 S CB 1.931 65.100 63.200 -0.052 0.000 1.122 242 S HN 0.648 nan 8.310 nan 0.000 0.468 243 V N 0.809 120.687 119.914 -0.061 0.000 2.513 243 V HA 0.835 4.957 4.120 0.003 0.000 0.299 243 V C 0.029 176.083 176.094 -0.066 0.000 1.035 243 V CA -0.684 61.571 62.300 -0.075 0.000 0.889 243 V CB 1.536 33.319 31.823 -0.067 0.000 0.988 243 V HN 1.231 nan 8.190 nan 0.000 0.440 244 A N 4.477 127.242 122.820 -0.092 0.000 2.316 244 A HA 0.709 5.032 4.320 0.003 0.000 0.324 244 A C -0.422 177.109 177.584 -0.090 0.000 1.375 244 A CA -0.479 51.504 52.037 -0.089 0.000 0.882 244 A CB 0.433 19.366 19.000 -0.113 0.000 1.152 244 A HN 0.762 nan 8.150 nan 0.000 0.512 245 V N 2.624 122.496 119.914 -0.069 0.000 2.488 245 V HA 0.426 4.548 4.120 0.003 0.000 0.277 245 V C 0.979 177.031 176.094 -0.070 0.000 1.046 245 V CA 0.519 62.777 62.300 -0.070 0.000 0.986 245 V CB 0.816 32.607 31.823 -0.052 0.000 0.989 245 V HN 1.036 nan 8.190 nan 0.000 0.475 246 S N 1.480 117.133 115.700 -0.079 0.000 3.031 246 S HA 0.624 5.096 4.470 0.003 0.000 0.253 246 S C 0.229 174.782 174.600 -0.078 0.000 0.996 246 S CA 0.116 58.272 58.200 -0.072 0.000 1.098 246 S CB 0.523 63.678 63.200 -0.075 0.000 1.042 246 S HN 1.358 nan 8.310 nan 0.000 0.593 247 G N 0.403 109.150 108.800 -0.088 0.000 2.646 247 G HA2 0.554 4.516 3.960 0.003 0.000 0.291 247 G HA3 0.554 4.516 3.960 0.003 0.000 0.291 247 G C -0.457 174.378 174.900 -0.109 0.000 1.445 247 G CA -0.837 44.196 45.100 -0.113 0.000 0.814 247 G HN 0.175 nan 8.290 nan 0.000 0.495 248 L N -0.391 120.759 121.223 -0.121 0.000 2.334 248 L HA 0.521 4.863 4.340 0.003 0.000 0.195 248 L C 2.314 179.115 176.870 -0.114 0.000 1.281 248 L CA 0.879 55.662 54.840 -0.094 0.000 1.004 248 L CB -1.031 40.987 42.059 -0.068 0.000 1.119 248 L HN 0.744 nan 8.230 nan 0.000 0.575 249 T N -0.845 113.630 114.554 -0.131 0.000 13.097 249 T HA -0.272 4.080 4.350 0.003 0.000 0.418 249 T C 1.141 175.801 174.700 -0.066 0.000 1.446 249 T CA 1.586 63.602 62.100 -0.141 0.000 2.371 249 T CB -1.795 66.953 68.868 -0.200 0.000 2.810 249 T HN 0.712 nan 8.240 nan 0.000 0.655 250 G N 1.521 110.285 108.800 -0.061 0.000 3.141 250 G HA2 0.483 4.445 3.960 0.003 0.000 0.218 250 G HA3 0.483 4.445 3.960 0.003 0.000 0.218 250 G C 0.764 175.645 174.900 -0.031 0.000 1.170 250 G CA 0.890 45.970 45.100 -0.032 0.000 0.769 250 G HN 1.675 nan 8.290 nan 0.000 0.546 251 G N -1.885 106.893 108.800 -0.038 0.000 2.663 251 G HA2 0.302 4.264 3.960 0.003 0.000 0.686 251 G HA3 0.302 4.264 3.960 0.003 0.000 0.686 251 G C 0.658 175.538 174.900 -0.035 0.000 1.288 251 G CA -0.295 44.790 45.100 -0.025 0.000 0.836 251 G HN 0.915 nan 8.290 nan 0.000 0.584 252 G N -0.708 108.077 108.800 -0.024 0.000 2.939 252 G HA2 0.431 4.393 3.960 0.003 0.000 0.216 252 G HA3 0.431 4.393 3.960 0.003 0.000 0.216 252 G C 0.372 175.256 174.900 -0.026 0.000 1.125 252 G CA 0.667 45.751 45.100 -0.027 0.000 0.766 252 G HN 0.713 nan 8.290 nan 0.000 0.541 253 E N 0.516 120.703 120.200 -0.023 0.000 2.313 253 E HA 0.461 4.813 4.350 0.003 0.000 0.272 253 E C -0.956 175.624 176.600 -0.033 0.000 1.038 253 E CA -0.380 56.007 56.400 -0.022 0.000 0.863 253 E CB 2.546 32.239 29.700 -0.012 0.000 1.060 253 E HN -0.083 nan 8.360 nan 0.000 0.402 254 V N 3.452 123.349 119.914 -0.029 0.000 2.501 254 V HA 0.197 4.319 4.120 0.003 0.000 0.277 254 V C -2.319 173.766 176.094 -0.015 0.000 1.004 254 V CA -1.304 60.975 62.300 -0.035 0.000 0.862 254 V CB 1.532 33.340 31.823 -0.026 0.000 1.035 254 V HN 0.566 nan 8.190 nan 0.000 0.448 255 P HA 0.627 nan 4.420 nan 0.000 0.273 255 P C -0.427 176.892 177.300 0.031 0.000 1.531 255 P CA 0.089 63.195 63.100 0.011 0.000 1.027 255 P CB 1.697 33.405 31.700 0.014 0.000 1.387 256 A N 3.125 125.977 122.820 0.054 0.000 2.299 256 A HA 0.731 5.053 4.320 0.003 0.000 0.332 256 A C 1.039 178.700 177.584 0.129 0.000 1.131 256 A CA -0.207 51.895 52.037 0.108 0.000 0.844 256 A CB 0.866 19.961 19.000 0.158 0.000 1.251 256 A HN 0.507 nan 8.150 nan 0.000 0.486 257 T N -2.394 112.270 114.554 0.183 0.000 2.757 257 T HA 0.436 4.788 4.350 0.003 0.000 0.179 257 T C 0.673 175.435 174.700 0.104 0.000 0.705 257 T CA 0.969 63.164 62.100 0.159 0.000 1.952 257 T CB -0.059 69.010 68.868 0.334 0.000 2.670 257 T HN 1.383 nan 8.240 nan 0.000 0.404 258 V N -1.165 118.774 119.914 0.041 0.000 4.159 258 V HA 0.153 4.275 4.120 0.003 0.000 0.311 258 V C 0.895 176.975 176.094 -0.023 0.000 1.812 258 V CA -0.338 61.982 62.300 0.033 0.000 1.418 258 V CB -0.453 31.206 31.823 -0.273 0.000 1.026 258 V HN 0.660 nan 8.190 nan 0.000 0.345 259 Y N 1.317 121.691 120.300 0.123 0.000 2.242 259 Y HA 0.036 4.588 4.550 0.003 0.000 0.291 259 Y C -0.221 175.683 175.900 0.007 0.000 1.137 259 Y CA 2.079 60.218 58.100 0.064 0.000 1.181 259 Y CB -1.637 36.847 38.460 0.040 0.000 0.989 259 Y HN 0.410 nan 8.280 nan 0.000 0.527 260 P HA -0.132 nan 4.420 nan 0.000 0.216 260 P C 1.108 178.277 177.300 -0.219 0.000 1.153 260 P CA 1.531 64.538 63.100 -0.155 0.000 0.844 260 P CB -0.172 31.337 31.700 -0.319 0.000 0.787 261 F N 0.288 120.238 119.950 0.001 0.000 2.011 261 F HA -0.178 4.349 4.527 -0.000 0.000 0.296 261 F C 2.429 178.214 175.800 -0.025 0.000 1.144 261 F CA 1.504 59.485 58.000 -0.033 0.000 1.185 261 F CB -1.808 37.161 39.000 -0.051 0.000 0.961 261 F HN -0.151 nan 8.300 nan 0.000 0.485 262 I N -1.134 119.539 120.570 0.173 0.000 2.353 262 I HA -0.127 4.045 4.170 0.003 0.000 0.248 262 I C 1.846 178.029 176.117 0.110 0.000 1.119 262 I CA 1.613 62.973 61.300 0.100 0.000 1.417 262 I CB -0.500 37.528 38.000 0.046 0.000 1.078 262 I HN 0.173 nan 8.210 nan 0.000 0.421 263 L N 0.315 121.622 121.223 0.139 0.000 2.209 263 L HA 0.107 4.449 4.340 0.003 0.000 0.207 263 L C 2.535 179.512 176.870 0.178 0.000 1.094 263 L CA 0.832 55.769 54.840 0.162 0.000 0.790 263 L CB -0.328 41.841 42.059 0.184 0.000 0.932 263 L HN 0.165 nan 8.230 nan 0.000 0.447 264 R N -0.523 120.044 120.500 0.112 0.000 2.404 264 R HA 0.168 4.510 4.340 0.003 0.000 0.237 264 R C 1.017 177.198 176.300 -0.199 0.000 0.907 264 R CA 0.510 56.662 56.100 0.087 0.000 1.063 264 R CB 0.777 31.099 30.300 0.035 0.000 1.134 264 R HN 0.337 nan 8.270 nan 0.000 0.529 265 G N 1.951 110.662 108.800 -0.149 0.000 2.225 265 G HA2 -0.277 3.685 3.960 0.003 0.000 0.267 265 G HA3 -0.277 3.685 3.960 0.003 0.000 0.267 265 G C 0.254 175.032 174.900 -0.204 0.000 1.024 265 G CA 0.610 45.586 45.100 -0.207 0.000 0.784 265 G HN 0.307 nan 8.290 nan 0.000 0.507 266 V N -0.615 119.183 119.914 -0.193 0.000 3.051 266 V HA 0.795 4.917 4.120 0.003 0.000 0.306 266 V C 0.496 176.558 176.094 -0.053 0.000 1.083 266 V CA 0.507 62.693 62.300 -0.190 0.000 1.104 266 V CB 1.728 33.374 31.823 -0.294 0.000 1.027 266 V HN 1.635 nan 8.190 nan 0.000 0.483 267 S N 5.172 120.865 115.700 -0.011 0.000 2.526 267 S HA 0.712 5.185 4.470 0.003 0.000 0.293 267 S C -0.925 173.755 174.600 0.133 0.000 1.092 267 S CA -0.824 57.452 58.200 0.126 0.000 0.980 267 S CB 1.567 64.797 63.200 0.051 0.000 1.048 267 S HN 1.413 nan 8.310 nan 0.000 0.483 268 L N 3.467 124.845 121.223 0.259 0.000 2.262 268 L HA 0.573 4.915 4.340 0.003 0.000 0.288 268 L C -1.256 175.639 176.870 0.042 0.000 1.035 268 L CA -0.663 54.266 54.840 0.148 0.000 0.820 268 L CB 0.268 42.481 42.059 0.256 0.000 1.204 268 L HN 0.771 nan 8.230 nan 0.000 0.424 269 L N 5.048 126.271 121.223 -0.001 0.000 2.289 269 L HA 0.608 4.950 4.340 0.003 0.000 0.285 269 L C 0.907 177.757 176.870 -0.033 0.000 1.049 269 L CA -0.588 54.238 54.840 -0.024 0.000 0.804 269 L CB 1.243 43.276 42.059 -0.043 0.000 1.195 269 L HN 0.743 nan 8.230 nan 0.000 0.428 270 G N 3.717 112.499 108.800 -0.030 0.000 2.333 270 G HA2 0.548 4.510 3.960 0.003 0.000 0.290 270 G HA3 0.548 4.510 3.960 0.003 0.000 0.290 270 G C -0.551 174.328 174.900 -0.034 0.000 1.150 270 G CA -0.328 44.753 45.100 -0.031 0.000 0.895 270 G HN 0.466 nan 8.290 nan 0.000 0.444 271 I N 2.428 122.972 120.570 -0.042 0.000 2.328 271 I HA 0.190 4.363 4.170 0.003 0.000 0.287 271 I C -0.587 175.514 176.117 -0.026 0.000 1.012 271 I CA -0.422 60.852 61.300 -0.044 0.000 1.195 271 I CB 1.793 39.750 38.000 -0.073 0.000 1.350 271 I HN 0.496 nan 8.210 nan 0.000 0.464 272 D N 3.625 124.022 120.400 -0.005 0.000 2.344 272 D HA 0.239 4.882 4.640 0.003 0.000 0.239 272 D C 0.766 177.077 176.300 0.019 0.000 1.064 272 D CA -0.555 53.447 54.000 0.003 0.000 0.829 272 D CB 1.500 42.310 40.800 0.018 0.000 1.129 272 D HN 0.389 nan 8.370 nan 0.000 0.506 273 S N 2.100 117.807 115.700 0.012 0.000 2.548 273 S HA 0.001 4.473 4.470 0.003 0.000 0.215 273 S C 1.604 176.093 174.600 -0.186 0.000 0.976 273 S CA 0.141 58.382 58.200 0.068 0.000 0.908 273 S CB -0.106 63.182 63.200 0.147 0.000 0.781 273 S HN 0.329 nan 8.310 nan 0.000 0.519 274 V N 0.410 120.186 119.914 -0.230 0.000 2.233 274 V HA -0.113 4.009 4.120 0.003 0.000 0.247 274 V C 1.444 177.002 176.094 -0.894 0.000 1.050 274 V CA 1.665 63.661 62.300 -0.507 0.000 1.010 274 V CB -0.729 30.858 31.823 -0.393 0.000 0.637 274 V HN 0.645 nan 8.190 nan 0.000 0.444 275 Y N -0.841 119.249 120.300 -0.350 0.000 2.720 275 Y HA 0.375 4.926 4.550 0.002 0.000 0.268 275 Y C 0.832 176.626 175.900 -0.176 0.000 1.142 275 Y CA -1.315 56.594 58.100 -0.318 0.000 1.193 275 Y CB 0.405 38.786 38.460 -0.133 0.000 1.176 275 Y HN 0.310 nan 8.280 nan 0.000 0.542 276 C N 2.931 122.187 119.300 -0.072 0.000 2.637 276 C HA 0.369 4.832 4.460 0.003 0.000 0.418 276 C C -1.657 173.400 174.990 0.112 0.000 1.319 276 C CA -1.593 57.462 59.018 0.062 0.000 1.949 276 C CB 0.228 28.042 27.740 0.124 0.000 2.639 276 C HN 0.306 nan 8.230 nan 0.000 0.594 280 V N 1.824 121.821 119.914 0.139 0.000 2.725 280 V HA 0.076 4.199 4.120 0.003 0.000 0.247 280 V C 2.514 178.696 176.094 0.146 0.000 1.058 280 V CA 1.657 64.025 62.300 0.113 0.000 1.080 280 V CB -0.236 31.661 31.823 0.123 0.000 0.713 280 V HN 0.175 nan 8.190 nan 0.000 0.465 281 R N 0.853 121.498 120.500 0.242 0.000 2.096 281 R HA -0.211 4.131 4.340 0.003 0.000 0.240 281 R C 2.218 178.772 176.300 0.424 0.000 1.139 281 R CA 2.029 58.359 56.100 0.384 0.000 0.952 281 R CB -0.409 30.049 30.300 0.263 0.000 0.854 281 R HN 0.466 nan 8.270 nan 0.000 0.436 282 A N 0.534 123.530 122.820 0.293 0.000 1.897 282 A HA -0.002 4.320 4.320 0.003 0.000 0.215 282 A C 2.370 180.067 177.584 0.187 0.000 1.181 282 A CA 1.387 53.582 52.037 0.264 0.000 0.620 282 A CB -0.753 18.351 19.000 0.174 0.000 0.821 282 A HN 0.555 nan 8.150 nan 0.000 0.443 283 A N -0.241 122.638 122.820 0.097 0.000 1.873 283 A HA -0.114 4.209 4.320 0.003 0.000 0.218 283 A C 2.227 179.757 177.584 -0.090 0.000 1.193 283 A CA 2.173 54.210 52.037 -0.000 0.000 0.629 283 A CB -1.181 17.793 19.000 -0.043 0.000 0.826 283 A HN 0.482 nan 8.150 nan 0.000 0.447 284 V N -2.334 117.479 119.914 -0.169 0.000 2.343 284 V HA -0.294 3.828 4.120 0.003 0.000 0.247 284 V C 2.279 178.286 176.094 -0.144 0.000 1.051 284 V CA 1.853 63.968 62.300 -0.308 0.000 1.036 284 V CB -1.188 30.346 31.823 -0.482 0.000 0.654 284 V HN 0.775 nan 8.190 nan 0.000 0.451 285 W N 0.108 121.437 121.300 0.049 0.000 2.374 285 W HA -0.112 4.550 4.660 0.004 0.000 0.288 285 W C 2.474 178.981 176.519 -0.019 0.000 1.218 285 W CA 1.245 58.604 57.345 0.025 0.000 1.245 285 W CB -0.319 29.184 29.460 0.072 0.000 1.126 285 W HN 0.169 nan 8.180 nan 0.000 0.545 286 E N 0.287 120.602 120.200 0.193 0.000 2.097 286 E HA -0.138 4.214 4.350 0.003 0.000 0.196 286 E C 1.238 177.868 176.600 0.049 0.000 1.000 286 E CA 1.048 57.512 56.400 0.107 0.000 0.804 286 E CB -0.137 29.606 29.700 0.072 0.000 0.740 286 E HN 0.092 nan 8.360 nan 0.000 0.454 290 S N 0.986 116.735 115.700 0.081 0.000 4.659 290 S HA 0.321 4.793 4.470 0.003 0.000 0.164 290 S C 0.839 175.468 174.600 0.048 0.000 1.222 290 S CA 0.796 59.032 58.200 0.060 0.000 1.108 290 S CB -0.644 62.585 63.200 0.048 0.000 2.063 290 S HN 0.013 nan 8.310 nan 0.000 0.747 291 D N 1.436 121.857 120.400 0.034 0.000 2.345 291 D HA -0.157 4.485 4.640 0.003 0.000 0.190 291 D C 1.282 177.601 176.300 0.031 0.000 1.024 291 D CA 2.180 56.198 54.000 0.029 0.000 0.893 291 D CB -0.444 40.368 40.800 0.020 0.000 0.907 291 D HN 0.512 nan 8.370 nan 0.000 0.452 292 L N -1.120 120.117 121.223 0.023 0.000 2.858 292 L HA 0.183 4.525 4.340 0.003 0.000 0.251 292 L C 0.640 177.547 176.870 0.062 0.000 1.149 292 L CA -0.345 54.505 54.840 0.016 0.000 0.955 292 L CB 0.381 42.406 42.059 -0.057 0.000 1.289 292 L HN -0.168 nan 8.230 nan 0.000 0.542 293 K N 3.636 124.095 120.400 0.097 0.000 2.338 293 K HA 0.199 4.521 4.320 0.003 0.000 0.290 293 K C -2.300 174.361 176.600 0.102 0.000 1.069 293 K CA -1.516 54.869 56.287 0.162 0.000 0.941 293 K CB 0.795 33.385 32.500 0.149 0.000 1.023 293 K HN -0.139 nan 8.250 nan 0.000 0.477 294 P HA 0.129 nan 4.420 nan 0.000 0.286 294 P C -0.477 176.835 177.300 0.019 0.000 1.261 294 P CA -0.382 62.746 63.100 0.046 0.000 0.821 294 P CB 1.236 32.959 31.700 0.039 0.000 1.013 295 D N 0.977 121.383 120.400 0.010 0.000 2.149 295 D HA -0.148 4.494 4.640 0.003 0.000 0.198 295 D C 1.317 177.610 176.300 -0.012 0.000 0.990 295 D CA 1.642 55.643 54.000 0.000 0.000 0.839 295 D CB -0.021 40.779 40.800 0.000 0.000 0.948 295 D HN 0.488 nan 8.370 nan 0.000 0.460 296 Q N 0.905 120.693 119.800 -0.019 0.000 2.399 296 Q HA 0.106 4.448 4.340 0.003 0.000 0.307 296 Q C 1.653 177.627 176.000 -0.043 0.000 0.933 296 Q CA -0.198 55.588 55.803 -0.028 0.000 0.995 296 Q CB -0.164 28.555 28.738 -0.033 0.000 1.191 296 Q HN 0.305 nan 8.270 nan 0.000 0.426 297 L N 0.371 121.559 121.223 -0.058 0.000 1.951 297 L HA -0.272 4.070 4.340 0.003 0.000 0.222 297 L C 1.254 178.064 176.870 -0.099 0.000 1.078 297 L CA 1.826 56.597 54.840 -0.115 0.000 0.778 297 L CB -0.283 41.670 42.059 -0.177 0.000 0.893 297 L HN 0.377 nan 8.230 nan 0.000 0.436 298 L N -1.217 119.958 121.223 -0.080 0.000 2.549 298 L HA -0.083 4.259 4.340 0.003 0.000 0.229 298 L C 2.409 179.273 176.870 -0.010 0.000 1.158 298 L CA 1.638 56.445 54.840 -0.056 0.000 0.842 298 L CB -2.631 39.396 42.059 -0.053 0.000 0.952 298 L HN 0.328 nan 8.230 nan 0.000 0.452 299 T N -1.752 112.802 114.554 0.000 0.000 3.098 299 T HA -0.069 4.283 4.350 0.003 0.000 0.266 299 T C 1.684 176.447 174.700 0.106 0.000 1.145 299 T CA 0.705 62.833 62.100 0.046 0.000 1.092 299 T CB -0.404 68.485 68.868 0.034 0.000 0.908 299 T HN 0.378 nan 8.240 nan 0.000 0.526 300 I N 1.129 121.737 120.570 0.064 0.000 3.251 300 I HA 0.184 4.356 4.170 0.003 0.000 0.277 300 I C 0.034 176.222 176.117 0.118 0.000 1.268 300 I CA 0.135 61.511 61.300 0.128 0.000 1.449 300 I CB 0.319 38.355 38.000 0.059 0.000 1.083 300 I HN 0.031 nan 8.210 nan 0.000 0.464 301 V N 2.655 122.607 119.914 0.063 0.000 2.341 301 V HA -0.060 4.062 4.120 0.003 0.000 0.248 301 V C 1.299 177.416 176.094 0.039 0.000 1.107 301 V CA 0.090 62.414 62.300 0.040 0.000 1.069 301 V CB -0.045 31.789 31.823 0.018 0.000 1.177 301 V HN 0.338 nan 8.190 nan 0.000 0.492 302 D N 4.473 124.889 120.400 0.028 0.000 2.230 302 D HA -0.181 4.461 4.640 0.003 0.000 0.189 302 D C 1.021 177.322 176.300 0.001 0.000 1.006 302 D CA 1.887 55.884 54.000 -0.005 0.000 0.853 302 D CB 0.376 41.170 40.800 -0.010 0.000 0.959 302 D HN 0.772 nan 8.370 nan 0.000 0.449 303 R N -0.874 119.634 120.500 0.014 0.000 2.692 303 R HA 0.395 4.737 4.340 0.003 0.000 0.269 303 R C -0.986 175.333 176.300 0.032 0.000 1.030 303 R CA -0.775 55.336 56.100 0.018 0.000 0.882 303 R CB 1.001 31.308 30.300 0.011 0.000 1.250 303 R HN -0.075 nan 8.270 nan 0.000 0.465 304 E N 2.415 122.639 120.200 0.039 0.000 2.028 304 E HA 0.231 4.583 4.350 0.003 0.000 0.266 304 E C -0.739 175.888 176.600 0.045 0.000 0.962 304 E CA -0.541 55.894 56.400 0.058 0.000 0.784 304 E CB 1.378 31.126 29.700 0.080 0.000 1.114 304 E HN 0.358 nan 8.360 nan 0.000 0.414 305 V N 2.913 122.851 119.914 0.040 0.000 3.264 305 V HA 0.198 4.320 4.120 0.003 0.000 0.304 305 V C 0.433 176.537 176.094 0.016 0.000 1.086 305 V CA 0.053 62.368 62.300 0.025 0.000 1.090 305 V CB 1.754 33.592 31.823 0.024 0.000 1.112 305 V HN 0.818 nan 8.190 nan 0.000 0.472 306 S N 1.895 117.599 115.700 0.006 0.000 2.689 306 S HA 0.415 4.887 4.470 0.003 0.000 0.306 306 S C 0.794 175.393 174.600 -0.002 0.000 1.104 306 S CA -0.633 57.562 58.200 -0.008 0.000 0.973 306 S CB 1.340 64.535 63.200 -0.009 0.000 1.121 306 S HN 0.612 nan 8.310 nan 0.000 0.523 307 L N 0.585 121.804 121.223 -0.007 0.000 2.081 307 L HA -0.133 4.209 4.340 0.003 0.000 0.212 307 L C 2.606 179.488 176.870 0.020 0.000 1.080 307 L CA 2.491 57.336 54.840 0.010 0.000 0.754 307 L CB -0.890 41.179 42.059 0.017 0.000 0.893 307 L HN 1.011 nan 8.230 nan 0.000 0.433 308 E N 0.814 121.026 120.200 0.019 0.000 2.086 308 E HA -0.281 4.071 4.350 0.003 0.000 0.200 308 E C 1.687 178.300 176.600 0.022 0.000 1.012 308 E CA 2.112 58.526 56.400 0.023 0.000 0.812 308 E CB -0.072 29.638 29.700 0.016 0.000 0.743 308 E HN 0.703 nan 8.360 nan 0.000 0.453 309 E N -1.550 118.660 120.200 0.016 0.000 2.499 309 E HA 0.065 4.417 4.350 0.003 0.000 0.199 309 E C 1.075 177.682 176.600 0.012 0.000 1.016 309 E CA 0.182 56.590 56.400 0.014 0.000 0.933 309 E CB 0.242 29.948 29.700 0.011 0.000 1.050 309 E HN 0.017 nan 8.360 nan 0.000 0.462 310 T N 2.238 116.800 114.554 0.013 0.000 2.674 310 T HA -0.051 4.301 4.350 0.003 0.000 0.265 310 T C -0.919 173.782 174.700 0.001 0.000 1.039 310 T CA 1.554 63.660 62.100 0.010 0.000 1.150 310 T CB -0.752 68.125 68.868 0.015 0.000 0.864 310 T HN 0.225 nan 8.240 nan 0.000 0.427 311 P HA -0.123 nan 4.420 nan 0.000 0.216 311 P C 1.615 178.906 177.300 -0.016 0.000 1.157 311 P CA 1.405 64.496 63.100 -0.016 0.000 0.880 311 P CB -0.496 31.200 31.700 -0.007 0.000 0.791 312 G N -0.118 108.680 108.800 -0.004 0.000 2.446 312 G HA2 -0.290 3.673 3.960 0.003 0.000 0.217 312 G HA3 -0.290 3.673 3.960 0.003 0.000 0.217 312 G C 1.654 176.546 174.900 -0.012 0.000 1.168 312 G CA 1.080 46.176 45.100 -0.006 0.000 0.771 312 G HN 0.373 nan 8.290 nan 0.000 0.551 313 A N 0.141 122.955 122.820 -0.009 0.000 2.015 313 A HA 0.227 4.550 4.320 0.003 0.000 0.219 313 A C 2.391 179.960 177.584 -0.024 0.000 1.163 313 A CA 0.912 52.943 52.037 -0.010 0.000 0.646 313 A CB -0.264 18.737 19.000 0.001 0.000 0.806 313 A HN 0.365 nan 8.150 nan 0.000 0.448 314 L N -1.164 120.040 121.223 -0.031 0.000 2.141 314 L HA -0.151 4.191 4.340 0.003 0.000 0.209 314 L C 2.499 179.324 176.870 -0.074 0.000 1.094 314 L CA 1.017 55.825 54.840 -0.053 0.000 0.763 314 L CB -0.289 41.740 42.059 -0.049 0.000 0.908 314 L HN 0.171 nan 8.230 nan 0.000 0.437 315 K N 0.284 120.650 120.400 -0.056 0.000 1.985 315 K HA -0.163 4.159 4.320 0.003 0.000 0.210 315 K C 1.736 178.305 176.600 -0.051 0.000 1.047 315 K CA 1.360 57.614 56.287 -0.054 0.000 0.932 315 K CB -0.760 31.718 32.500 -0.036 0.000 0.716 315 K HN 0.178 nan 8.250 nan 0.000 0.439 316 D N 0.510 120.889 120.400 -0.034 0.000 2.170 316 D HA -0.191 4.451 4.640 0.003 0.000 0.193 316 D C 1.740 178.025 176.300 -0.025 0.000 1.004 316 D CA 1.615 55.602 54.000 -0.023 0.000 0.860 316 D CB -0.317 40.474 40.800 -0.014 0.000 0.931 316 D HN 0.163 nan 8.370 nan 0.000 0.448 317 I N 0.353 120.897 120.570 -0.044 0.000 2.332 317 I HA -0.182 3.990 4.170 0.003 0.000 0.211 317 I C 2.327 178.402 176.117 -0.068 0.000 1.055 317 I CA 0.471 61.753 61.300 -0.030 0.000 1.366 317 I CB -1.432 36.550 38.000 -0.030 0.000 1.173 317 I HN -0.096 nan 8.210 nan 0.000 0.400 318 L N 0.610 121.679 121.223 -0.256 0.000 2.780 318 L HA -0.299 4.043 4.340 0.003 0.000 0.221 318 L C 0.602 177.460 176.870 -0.021 0.000 1.133 318 L CA 1.894 56.598 54.840 -0.227 0.000 0.811 318 L CB -1.222 40.694 42.059 -0.237 0.000 0.899 318 L HN 0.833 nan 8.230 nan 0.000 0.461 319 Q N -2.438 117.371 119.800 0.015 0.000 3.576 319 Q HA 0.168 4.510 4.340 0.003 0.000 0.249 319 Q C 0.095 176.120 176.000 0.041 0.000 0.771 319 Q CA -0.092 55.736 55.803 0.041 0.000 0.897 319 Q CB -0.361 28.388 28.738 0.019 0.000 1.551 319 Q HN 0.159 nan 8.270 nan 0.000 0.388 320 N N 1.291 120.031 118.700 0.067 0.000 2.701 320 N HA -0.236 4.506 4.740 0.003 0.000 0.252 320 N C -0.092 175.432 175.510 0.024 0.000 1.002 320 N CA 1.146 54.227 53.050 0.052 0.000 0.758 320 N CB -0.132 38.383 38.487 0.046 0.000 0.937 320 N HN 0.583 nan 8.380 nan 0.000 0.538 321 R N -0.662 119.847 120.500 0.016 0.000 2.312 321 R HA 0.180 4.522 4.340 0.003 0.000 0.205 321 R C -0.081 176.212 176.300 -0.012 0.000 0.904 321 R CA 0.350 56.449 56.100 -0.001 0.000 1.052 321 R CB 0.287 30.584 30.300 -0.004 0.000 1.014 321 R HN 0.380 nan 8.270 nan 0.000 0.503 322 I N -1.027 119.542 120.570 -0.002 0.000 2.406 322 I HA 0.269 4.441 4.170 0.003 0.000 0.290 322 I C -0.306 175.795 176.117 -0.027 0.000 0.999 322 I CA -0.722 60.573 61.300 -0.009 0.000 1.124 322 I CB 1.683 39.695 38.000 0.020 0.000 1.289 322 I HN -0.312 nan 8.210 nan 0.000 0.441 323 Q N 4.860 124.610 119.800 -0.083 0.000 2.563 323 Q HA 0.564 4.906 4.340 0.003 0.000 0.232 323 Q C 0.365 176.312 176.000 -0.088 0.000 1.106 323 Q CA 0.110 55.807 55.803 -0.178 0.000 0.913 323 Q CB 1.195 29.696 28.738 -0.395 0.000 1.175 323 Q HN 1.156 nan 8.270 nan 0.000 0.540 324 G N 2.486 111.327 108.800 0.069 0.000 2.659 324 G HA2 -0.153 3.809 3.960 0.003 0.000 0.214 324 G HA3 -0.153 3.809 3.960 0.003 0.000 0.214 324 G C -0.738 174.215 174.900 0.089 0.000 1.191 324 G CA -0.844 44.342 45.100 0.143 0.000 1.141 324 G HN 0.444 nan 8.290 nan 0.000 0.581 325 R N -1.041 119.503 120.500 0.073 0.000 2.651 325 R HA 0.594 4.937 4.340 0.003 0.000 0.278 325 R C -1.220 175.110 176.300 0.049 0.000 1.010 325 R CA -0.691 55.447 56.100 0.063 0.000 0.896 325 R CB 2.669 33.011 30.300 0.070 0.000 1.211 325 R HN 0.460 nan 8.270 nan 0.000 0.456 326 V N 5.040 124.983 119.914 0.049 0.000 2.350 326 V HA 0.365 4.487 4.120 0.003 0.000 0.276 326 V C 0.399 176.530 176.094 0.062 0.000 1.028 326 V CA -0.441 61.887 62.300 0.046 0.000 0.860 326 V CB 1.211 33.056 31.823 0.037 0.000 0.990 326 V HN 0.581 nan 8.190 nan 0.000 0.453 327 I N 4.873 125.487 120.570 0.074 0.000 2.612 327 I HA 0.398 4.570 4.170 0.003 0.000 0.295 327 I C -0.301 175.891 176.117 0.125 0.000 1.011 327 I CA -0.448 60.920 61.300 0.112 0.000 1.326 327 I CB 1.835 39.913 38.000 0.130 0.000 1.427 327 I HN 0.256 nan 8.210 nan 0.000 0.537 328 V N 5.406 125.410 119.914 0.150 0.000 2.540 328 V HA 0.329 4.451 4.120 0.003 0.000 0.302 328 V C -0.083 176.032 176.094 0.035 0.000 1.035 328 V CA -0.807 61.539 62.300 0.077 0.000 0.873 328 V CB 1.797 33.645 31.823 0.041 0.000 0.992 328 V HN 0.646 nan 8.190 nan 0.000 0.428 329 K N 3.795 124.141 120.400 -0.091 0.000 2.098 329 K HA 0.869 5.191 4.320 0.003 0.000 0.258 329 K C -1.509 174.871 176.600 -0.366 0.000 0.973 329 K CA -0.427 55.600 56.287 -0.433 0.000 0.898 329 K CB 1.409 33.763 32.500 -0.243 0.000 1.057 329 K HN 0.528 nan 8.250 nan 0.000 0.447 330 L N 0.000 120.952 121.223 -0.451 0.000 2.949 330 L HA 0.000 4.342 4.340 0.003 0.000 0.249 330 L CA 0.000 54.687 54.840 -0.255 0.000 0.813 330 L CB 0.000 41.925 42.059 -0.223 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502