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 3ez4_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHMVTVPKLQ AMREAGEKIA MLTSYDASFA ALLDRANVDV QLIGDSLGNV DATA SEQUENCE LQGQATTLPV TLDDIAYHTA CVARAQPRGL VVADLPFGTY GTPADAFASA DATA SEQUENCE VKLMRAGAQM VKLEGGEWLA ETVRFLVERA VPVCAHVGXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGA AQLLRDARAV EEAGAQLIVL EAVPTLVAAE VTRELSIPTI DATA SEQUENCE GIGAGAECSG QVLVLHDMLG VFPGKRPRFV KDFMQGQPSI FAAVEAYVRA DATA SEQUENCE VKDGSFPGPE HS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.326 175.328 -0.003 0.000 0.993 -1 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 -1 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 0 H N -0.190 118.878 119.070 -0.003 0.000 2.486 0 H HA 0.589 5.145 4.556 0.000 0.000 0.287 0 H C 1.463 176.790 175.328 -0.002 0.000 1.010 0 H CA 0.886 56.933 56.048 -0.002 0.000 1.324 0 H CB 0.086 29.847 29.762 -0.002 0.000 1.446 0 H HN 0.473 nan 8.280 nan 0.000 0.537 1 M N 1.874 121.472 119.600 -0.003 0.000 2.238 1 M HA 0.215 4.695 4.480 0.000 0.000 0.350 1 M C -0.331 175.967 176.300 -0.003 0.000 1.321 1 M CA -0.511 54.787 55.300 -0.003 0.000 1.097 1 M CB 0.872 33.470 32.600 -0.003 0.000 1.713 1 M HN 0.176 nan 8.290 nan 0.000 0.455 2 V N 4.707 124.619 119.914 -0.004 0.000 2.405 2 V HA 0.214 4.334 4.120 0.000 0.000 0.264 2 V C 0.849 176.940 176.094 -0.005 0.000 1.048 2 V CA -0.296 62.001 62.300 -0.005 0.000 0.966 2 V CB 0.224 32.044 31.823 -0.006 0.000 1.015 2 V HN 1.003 nan 8.190 nan 0.000 0.477 3 T N 1.694 116.245 114.554 -0.006 0.000 2.948 3 T HA 0.489 4.839 4.350 0.000 0.000 0.285 3 T C 1.114 175.810 174.700 -0.007 0.000 1.019 3 T CA -0.637 61.460 62.100 -0.005 0.000 1.013 3 T CB 1.734 70.599 68.868 -0.005 0.000 1.117 3 T HN 0.064 nan 8.240 nan 0.000 0.533 4 V N 1.696 121.607 119.914 -0.006 0.000 2.287 4 V HA -0.073 4.047 4.120 0.000 0.000 0.248 4 V C -0.548 175.542 176.094 -0.008 0.000 1.053 4 V CA 1.711 64.006 62.300 -0.007 0.000 1.027 4 V CB -1.779 30.040 31.823 -0.006 0.000 0.646 4 V HN 0.752 nan 8.190 nan 0.000 0.447 5 P HA -0.170 nan 4.420 nan 0.000 0.216 5 P C 1.663 178.958 177.300 -0.008 0.000 1.150 5 P CA 1.441 64.536 63.100 -0.007 0.000 0.837 5 P CB -0.007 31.689 31.700 -0.006 0.000 0.786 6 K N -0.560 119.836 120.400 -0.008 0.000 2.148 6 K HA -0.035 4.285 4.320 0.000 0.000 0.204 6 K C 1.962 178.556 176.600 -0.010 0.000 1.050 6 K CA 0.852 57.134 56.287 -0.008 0.000 0.942 6 K CB -0.509 31.986 32.500 -0.008 0.000 0.724 6 K HN 0.066 nan 8.250 nan 0.000 0.446 7 L N 0.231 121.447 121.223 -0.010 0.000 2.109 7 L HA -0.159 4.181 4.340 0.000 0.000 0.207 7 L C 2.542 179.404 176.870 -0.013 0.000 1.086 7 L CA 0.878 55.710 54.840 -0.012 0.000 0.760 7 L CB -0.324 41.728 42.059 -0.013 0.000 0.910 7 L HN 0.238 nan 8.230 nan 0.000 0.437 8 Q N 0.583 120.376 119.800 -0.011 0.000 2.050 8 Q HA -0.179 4.162 4.340 0.000 0.000 0.202 8 Q C 2.249 178.242 176.000 -0.011 0.000 0.980 8 Q CA 2.144 57.940 55.803 -0.011 0.000 0.840 8 Q CB -0.294 28.438 28.738 -0.010 0.000 0.898 8 Q HN 0.409 nan 8.270 nan 0.000 0.424 9 A N 0.112 122.926 122.820 -0.010 0.000 1.948 9 A HA -0.243 4.077 4.320 0.000 0.000 0.220 9 A C 2.143 179.721 177.584 -0.011 0.000 1.177 9 A CA 1.975 54.007 52.037 -0.010 0.000 0.636 9 A CB -0.658 18.337 19.000 -0.009 0.000 0.815 9 A HN 0.545 nan 8.150 nan 0.000 0.449 10 M N -1.558 118.034 119.600 -0.012 0.000 2.117 10 M HA -0.153 4.327 4.480 0.000 0.000 0.262 10 M C 2.396 178.687 176.300 -0.015 0.000 1.065 10 M CA 1.908 57.199 55.300 -0.014 0.000 1.114 10 M CB -0.294 32.297 32.600 -0.016 0.000 1.361 10 M HN 0.522 nan 8.290 nan 0.000 0.408 11 R N 0.603 121.095 120.500 -0.014 0.000 2.073 11 R HA -0.159 4.181 4.340 0.000 0.000 0.234 11 R C 1.929 178.221 176.300 -0.012 0.000 1.134 11 R CA 1.640 57.732 56.100 -0.014 0.000 0.952 11 R CB -0.089 30.202 30.300 -0.014 0.000 0.850 11 R HN 0.338 nan 8.270 nan 0.000 0.433 12 E N 0.411 120.604 120.200 -0.011 0.000 2.077 12 E HA -0.160 4.190 4.350 0.000 0.000 0.193 12 E C 1.755 178.349 176.600 -0.009 0.000 0.989 12 E CA 1.354 57.748 56.400 -0.010 0.000 0.800 12 E CB -0.303 29.392 29.700 -0.009 0.000 0.746 12 E HN 0.475 nan 8.360 nan 0.000 0.452 13 A N 0.392 123.206 122.820 -0.010 0.000 2.235 13 A HA 0.292 4.613 4.320 0.000 0.000 0.208 13 A C 1.760 179.338 177.584 -0.011 0.000 1.172 13 A CA 1.036 53.067 52.037 -0.010 0.000 0.786 13 A CB -0.399 18.595 19.000 -0.010 0.000 0.804 13 A HN 0.326 nan 8.150 nan 0.000 0.479 14 G N -0.669 108.124 108.800 -0.012 0.000 2.148 14 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 14 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 14 G C -0.002 174.888 174.900 -0.016 0.000 0.981 14 G CA 0.417 45.509 45.100 -0.013 0.000 0.670 14 G HN 0.735 nan 8.290 nan 0.000 0.528 15 E N 0.897 121.087 120.200 -0.017 0.000 2.259 15 E HA 0.353 4.703 4.350 0.000 0.000 0.281 15 E C 0.279 176.864 176.600 -0.026 0.000 1.037 15 E CA -0.684 55.703 56.400 -0.021 0.000 0.854 15 E CB 0.360 30.048 29.700 -0.021 0.000 1.051 15 E HN 0.070 nan 8.360 nan 0.000 0.409 16 K N 4.162 124.543 120.400 -0.033 0.000 2.298 16 K HA 0.258 4.578 4.320 0.000 0.000 0.280 16 K C 0.054 176.626 176.600 -0.046 0.000 1.032 16 K CA -0.245 56.020 56.287 -0.038 0.000 0.958 16 K CB 0.709 33.184 32.500 -0.042 0.000 0.978 16 K HN 0.526 nan 8.250 nan 0.000 0.472 17 I N 1.969 122.516 120.570 -0.038 0.000 2.325 17 I HA 0.142 4.312 4.170 0.000 0.000 0.291 17 I C 0.214 176.307 176.117 -0.039 0.000 1.019 17 I CA -0.467 60.813 61.300 -0.034 0.000 1.302 17 I CB 1.337 39.324 38.000 -0.021 0.000 1.401 17 I HN 0.490 nan 8.210 nan 0.000 0.485 18 A N 8.427 131.219 122.820 -0.047 0.000 2.258 18 A HA 0.736 5.056 4.320 0.000 0.000 0.316 18 A C -0.488 177.133 177.584 0.061 0.000 1.279 18 A CA -0.517 51.493 52.037 -0.045 0.000 0.876 18 A CB 0.882 19.789 19.000 -0.156 0.000 1.170 18 A HN 0.804 nan 8.150 nan 0.000 0.520 19 M N 3.456 123.135 119.600 0.132 0.000 2.535 19 M HA 0.804 5.284 4.480 0.000 0.000 0.314 19 M C -2.057 174.289 176.300 0.077 0.000 1.153 19 M CA -0.645 54.700 55.300 0.076 0.000 0.924 19 M CB 1.569 34.188 32.600 0.032 0.000 1.710 19 M HN 0.621 nan 8.290 nan 0.000 0.451 20 L N 1.986 123.190 121.223 -0.032 0.000 2.466 20 L HA 0.530 4.870 4.340 0.000 0.000 0.258 20 L C -0.218 176.552 176.870 -0.167 0.000 0.973 20 L CA -0.950 53.803 54.840 -0.145 0.000 0.826 20 L CB 2.838 44.763 42.059 -0.224 0.000 1.372 20 L HN 0.844 nan 8.230 nan 0.000 0.409 21 T N -1.194 113.232 114.554 -0.213 0.000 2.898 21 T HA 0.469 4.819 4.350 0.000 0.000 0.301 21 T C -0.113 174.244 174.700 -0.572 0.000 1.049 21 T CA -0.436 61.449 62.100 -0.357 0.000 1.095 21 T CB 1.587 70.284 68.868 -0.284 0.000 0.976 21 T HN 0.506 nan 8.240 nan 0.000 0.539 22 S N 1.306 116.518 115.700 -0.814 0.000 2.543 22 S HA 0.525 4.995 4.470 0.000 0.000 0.273 22 S C -1.428 172.803 174.600 -0.616 0.000 1.152 22 S CA -0.788 57.050 58.200 -0.603 0.000 0.910 22 S CB 0.807 63.867 63.200 -0.234 0.000 1.105 22 S HN 0.764 nan 8.310 nan 0.000 0.465 23 Y N 1.763 122.090 120.300 0.044 0.000 2.666 23 Y HA 0.324 4.874 4.550 -0.000 0.000 0.260 23 Y C 0.016 176.035 175.900 0.198 0.000 1.089 23 Y CA -0.523 57.613 58.100 0.060 0.000 1.246 23 Y CB 0.516 38.905 38.460 -0.119 0.000 1.353 23 Y HN 0.731 nan 8.280 nan 0.000 0.558 24 D N -1.589 118.972 120.400 0.268 0.000 2.599 24 D HA 0.560 5.201 4.640 0.000 0.000 0.252 24 D C 0.685 177.074 176.300 0.148 0.000 1.232 24 D CA -0.379 53.754 54.000 0.221 0.000 0.819 24 D CB 1.049 42.022 40.800 0.288 0.000 1.401 24 D HN -0.078 nan 8.370 nan 0.000 0.429 25 A N 0.679 123.547 122.820 0.081 0.000 1.933 25 A HA -0.085 4.235 4.320 0.000 0.000 0.218 25 A C 1.988 179.591 177.584 0.032 0.000 1.175 25 A CA 1.903 53.963 52.037 0.038 0.000 0.628 25 A CB -0.977 18.026 19.000 0.005 0.000 0.814 25 A HN 0.455 nan 8.150 nan 0.000 0.444 26 S N -1.017 114.695 115.700 0.022 0.000 2.345 26 S HA -0.071 4.399 4.470 0.000 0.000 0.220 26 S C 1.609 176.143 174.600 -0.111 0.000 1.031 26 S CA 1.437 59.586 58.200 -0.084 0.000 0.996 26 S CB -0.481 62.612 63.200 -0.177 0.000 0.882 26 S HN 0.540 nan 8.310 nan 0.000 0.445 27 F N 1.834 121.788 119.950 0.007 0.000 2.234 27 F HA 0.045 4.573 4.527 0.001 0.000 0.299 27 F C 2.446 178.236 175.800 -0.018 0.000 1.087 27 F CA 0.558 58.553 58.000 -0.009 0.000 1.340 27 F CB -0.790 38.199 39.000 -0.019 0.000 1.031 27 F HN 0.158 nan 8.300 nan 0.000 0.500 28 A N 0.212 123.124 122.820 0.152 0.000 1.883 28 A HA -0.171 4.149 4.320 0.000 0.000 0.217 28 A C 2.465 180.078 177.584 0.048 0.000 1.186 28 A CA 2.087 54.167 52.037 0.071 0.000 0.624 28 A CB -1.392 17.633 19.000 0.042 0.000 0.822 28 A HN 0.313 nan 8.150 nan 0.000 0.444 29 A N -0.366 122.470 122.820 0.027 0.000 1.865 29 A HA -0.127 4.193 4.320 0.000 0.000 0.217 29 A C 2.268 179.866 177.584 0.023 0.000 1.191 29 A CA 1.693 53.734 52.037 0.007 0.000 0.623 29 A CB -0.807 18.179 19.000 -0.023 0.000 0.826 29 A HN 0.737 nan 8.150 nan 0.000 0.444 30 L N -0.982 120.257 121.223 0.026 0.000 1.990 30 L HA -0.213 4.127 4.340 0.000 0.000 0.213 30 L C 2.352 179.316 176.870 0.156 0.000 1.072 30 L CA 1.671 56.566 54.840 0.090 0.000 0.755 30 L CB -0.305 41.791 42.059 0.060 0.000 0.889 30 L HN 0.321 nan 8.230 nan 0.000 0.432 31 L N 0.142 121.437 121.223 0.121 0.000 2.042 31 L HA -0.285 4.055 4.340 0.000 0.000 0.210 31 L C 2.206 179.120 176.870 0.074 0.000 1.076 31 L CA 2.080 56.971 54.840 0.085 0.000 0.749 31 L CB -1.054 41.033 42.059 0.045 0.000 0.893 31 L HN 0.391 nan 8.230 nan 0.000 0.432 32 D N -0.958 119.479 120.400 0.061 0.000 2.144 32 D HA -0.187 4.453 4.640 0.000 0.000 0.200 32 D C 2.434 178.775 176.300 0.069 0.000 0.978 32 D CA 0.804 54.832 54.000 0.047 0.000 0.833 32 D CB 0.075 40.891 40.800 0.026 0.000 0.961 32 D HN 0.085 nan 8.370 nan 0.000 0.470 33 R N -0.349 120.208 120.500 0.095 0.000 2.120 33 R HA 0.007 4.348 4.340 0.000 0.000 0.234 33 R C 1.738 178.207 176.300 0.281 0.000 1.123 33 R CA 1.225 57.404 56.100 0.131 0.000 0.975 33 R CB -0.142 30.191 30.300 0.055 0.000 0.866 33 R HN 0.134 nan 8.270 nan 0.000 0.446 34 A N 0.364 123.359 122.820 0.292 0.000 2.235 34 A HA 0.015 4.336 4.320 0.000 0.000 0.208 34 A C -0.010 177.603 177.584 0.049 0.000 1.172 34 A CA 0.583 52.708 52.037 0.146 0.000 0.786 34 A CB -0.511 18.480 19.000 -0.015 0.000 0.804 34 A HN 0.687 nan 8.150 nan 0.000 0.479 35 N N -1.564 117.173 118.700 0.062 0.000 2.735 35 N HA -0.133 4.608 4.740 0.000 0.000 0.248 35 N C -0.412 175.102 175.510 0.007 0.000 1.083 35 N CA 0.416 53.482 53.050 0.026 0.000 0.703 35 N CB -1.701 36.795 38.487 0.014 0.000 1.005 35 N HN 0.223 nan 8.380 nan 0.000 0.550 36 V N 0.735 120.659 119.914 0.016 0.000 2.673 36 V HA -0.076 4.044 4.120 0.000 0.000 0.303 36 V C 1.382 177.480 176.094 0.007 0.000 1.046 36 V CA 0.493 62.803 62.300 0.016 0.000 1.126 36 V CB 0.924 32.761 31.823 0.023 0.000 0.934 36 V HN 0.286 nan 8.190 nan 0.000 0.487 37 D N 2.854 123.255 120.400 0.002 0.000 2.162 37 D HA 0.027 4.667 4.640 0.000 0.000 0.203 37 D C 0.209 176.506 176.300 -0.004 0.000 0.967 37 D CA 1.153 55.150 54.000 -0.005 0.000 0.840 37 D CB 0.499 41.292 40.800 -0.011 0.000 0.972 37 D HN 0.370 nan 8.370 nan 0.000 0.482 38 V N 1.192 121.104 119.914 -0.003 0.000 2.668 38 V HA 0.227 4.347 4.120 0.000 0.000 0.304 38 V C -0.683 175.399 176.094 -0.021 0.000 1.071 38 V CA -0.833 61.461 62.300 -0.010 0.000 0.894 38 V CB 2.440 34.257 31.823 -0.010 0.000 1.008 38 V HN -0.121 nan 8.190 nan 0.000 0.425 39 Q N 3.483 123.264 119.800 -0.032 0.000 2.325 39 Q HA 0.613 4.953 4.340 0.000 0.000 0.262 39 Q C -1.221 174.740 176.000 -0.065 0.000 0.968 39 Q CA -0.801 54.966 55.803 -0.060 0.000 0.877 39 Q CB 2.827 31.533 28.738 -0.054 0.000 1.253 39 Q HN 0.589 nan 8.270 nan 0.000 0.448 40 L N 3.990 125.155 121.223 -0.096 0.000 2.280 40 L HA 0.416 4.756 4.340 0.000 0.000 0.287 40 L C -1.074 175.731 176.870 -0.108 0.000 1.023 40 L CA -0.355 54.443 54.840 -0.069 0.000 0.819 40 L CB 0.984 43.017 42.059 -0.043 0.000 1.212 40 L HN 0.545 nan 8.230 nan 0.000 0.420 41 I N 6.075 126.627 120.570 -0.030 0.000 2.278 41 I HA 0.342 4.512 4.170 0.000 0.000 0.300 41 I C 1.093 177.291 176.117 0.136 0.000 1.174 41 I CA 0.394 61.725 61.300 0.052 0.000 1.347 41 I CB -0.017 38.050 38.000 0.112 0.000 1.473 41 I HN 0.732 nan 8.210 nan 0.000 0.595 42 G N 3.015 111.930 108.800 0.191 0.000 2.451 42 G HA2 0.239 4.199 3.960 0.000 0.000 0.303 42 G HA3 0.239 4.199 3.960 0.000 0.000 0.303 42 G C 0.665 175.692 174.900 0.211 0.000 1.166 42 G CA -0.465 44.755 45.100 0.199 0.000 0.884 42 G HN 0.670 nan 8.290 nan 0.000 0.514 43 D N -0.585 119.907 120.400 0.153 0.000 2.392 43 D HA -0.158 4.482 4.640 0.000 0.000 0.228 43 D C 2.154 178.492 176.300 0.063 0.000 1.003 43 D CA 0.942 55.007 54.000 0.109 0.000 0.917 43 D CB -0.308 40.561 40.800 0.116 0.000 0.890 43 D HN 0.324 nan 8.370 nan 0.000 0.532 44 S N 0.834 116.589 115.700 0.092 0.000 2.440 44 S HA -0.277 4.193 4.470 0.000 0.000 0.240 44 S C 2.045 176.576 174.600 -0.114 0.000 1.014 44 S CA 1.179 59.407 58.200 0.046 0.000 0.980 44 S CB -1.036 62.246 63.200 0.137 0.000 0.775 44 S HN 0.498 nan 8.310 nan 0.000 0.499 45 L N 1.419 122.500 121.223 -0.236 0.000 2.127 45 L HA 0.220 4.560 4.340 0.000 0.000 0.211 45 L C 2.348 179.037 176.870 -0.301 0.000 1.089 45 L CA 1.650 56.150 54.840 -0.566 0.000 0.757 45 L CB -1.764 39.876 42.059 -0.699 0.000 0.899 45 L HN 0.221 nan 8.230 nan 0.000 0.434 46 G N 0.190 108.905 108.800 -0.141 0.000 2.556 46 G HA2 -0.380 3.580 3.960 0.000 0.000 0.220 46 G HA3 -0.380 3.580 3.960 0.000 0.000 0.220 46 G C 1.311 176.152 174.900 -0.099 0.000 1.156 46 G CA 1.579 46.630 45.100 -0.082 0.000 0.766 46 G HN 0.658 nan 8.290 nan 0.000 0.583 47 N N -0.223 118.411 118.700 -0.109 0.000 2.176 47 N HA 0.009 4.749 4.740 0.000 0.000 0.187 47 N C 2.358 177.774 175.510 -0.157 0.000 1.043 47 N CA 1.465 54.454 53.050 -0.102 0.000 0.851 47 N CB -0.218 38.230 38.487 -0.065 0.000 1.018 47 N HN 0.280 nan 8.380 nan 0.000 0.436 48 V N -0.521 119.247 119.914 -0.244 0.000 2.548 48 V HA 0.006 4.126 4.120 0.000 0.000 0.249 48 V C 1.553 177.386 176.094 -0.434 0.000 1.055 48 V CA 1.410 63.493 62.300 -0.362 0.000 1.065 48 V CB -0.606 30.926 31.823 -0.485 0.000 0.681 48 V HN 0.234 nan 8.190 nan 0.000 0.462 49 L N -0.900 120.068 121.223 -0.425 0.000 2.362 49 L HA 0.159 4.500 4.340 0.000 0.000 0.204 49 L C 2.765 179.540 176.870 -0.158 0.000 1.060 49 L CA 0.821 55.471 54.840 -0.317 0.000 0.827 49 L CB -0.335 41.487 42.059 -0.394 0.000 1.027 49 L HN 0.241 nan 8.230 nan 0.000 0.474 50 Q N 0.158 119.873 119.800 -0.142 0.000 2.424 50 Q HA 0.090 4.430 4.340 0.000 0.000 0.204 50 Q C 1.218 177.182 176.000 -0.060 0.000 0.933 50 Q CA 0.574 56.335 55.803 -0.071 0.000 0.929 50 Q CB 0.419 29.127 28.738 -0.050 0.000 1.037 50 Q HN 0.583 nan 8.270 nan 0.000 0.511 51 G N 1.490 110.243 108.800 -0.078 0.000 2.203 51 G HA2 -0.259 3.702 3.960 0.000 0.000 0.263 51 G HA3 -0.259 3.702 3.960 0.000 0.000 0.263 51 G C 0.028 174.903 174.900 -0.041 0.000 1.012 51 G CA 0.119 45.186 45.100 -0.055 0.000 0.749 51 G HN 0.197 nan 8.290 nan 0.000 0.512 52 Q N -0.891 118.883 119.800 -0.044 0.000 2.354 52 Q HA 0.582 4.922 4.340 0.000 0.000 0.244 52 Q C 1.567 177.547 176.000 -0.033 0.000 0.969 52 Q CA 0.306 56.089 55.803 -0.033 0.000 0.885 52 Q CB 1.127 29.847 28.738 -0.029 0.000 1.241 52 Q HN 0.505 nan 8.270 nan 0.000 0.461 53 A N 1.687 124.490 122.820 -0.028 0.000 1.970 53 A HA -0.033 4.287 4.320 0.000 0.000 0.216 53 A C 1.060 178.625 177.584 -0.031 0.000 1.170 53 A CA 1.624 53.644 52.037 -0.028 0.000 0.645 53 A CB -0.006 18.979 19.000 -0.026 0.000 0.816 53 A HN 0.763 nan 8.150 nan 0.000 0.447 54 T N -5.052 109.481 114.554 -0.034 0.000 2.888 54 T HA 0.424 4.774 4.350 0.000 0.000 0.288 54 T C 0.744 175.424 174.700 -0.032 0.000 1.063 54 T CA 0.347 62.423 62.100 -0.039 0.000 1.010 54 T CB 1.269 70.102 68.868 -0.058 0.000 1.214 54 T HN 0.306 nan 8.240 nan 0.000 0.533 55 T N -0.676 113.860 114.554 -0.030 0.000 3.100 55 T HA 0.179 4.529 4.350 0.000 0.000 0.253 55 T C 1.886 176.590 174.700 0.008 0.000 1.118 55 T CA 0.001 62.097 62.100 -0.006 0.000 1.058 55 T CB -0.605 68.272 68.868 0.013 0.000 0.953 55 T HN 0.510 nan 8.240 nan 0.000 0.515 56 L N 0.775 121.979 121.223 -0.032 0.000 2.131 56 L HA 0.032 4.372 4.340 0.000 0.000 0.210 56 L C -0.385 176.531 176.870 0.076 0.000 1.092 56 L CA 1.108 55.945 54.840 -0.005 0.000 0.759 56 L CB -1.649 40.342 42.059 -0.112 0.000 0.903 56 L HN 0.267 nan 8.230 nan 0.000 0.435 57 P HA -0.052 nan 4.420 nan 0.000 0.230 57 P C 0.379 177.716 177.300 0.061 0.000 1.158 57 P CA 0.559 63.688 63.100 0.048 0.000 0.769 57 P CB 0.060 31.772 31.700 0.020 0.000 0.807 58 V N 1.194 121.150 119.914 0.071 0.000 2.485 58 V HA 0.071 4.192 4.120 0.000 0.000 0.287 58 V C 1.051 177.207 176.094 0.103 0.000 1.022 58 V CA 0.283 62.631 62.300 0.080 0.000 1.067 58 V CB 0.105 31.976 31.823 0.080 0.000 0.967 58 V HN 0.209 nan 8.190 nan 0.000 0.479 59 T N 2.567 117.176 114.554 0.091 0.000 2.936 59 T HA 0.452 4.802 4.350 0.000 0.000 0.282 59 T C 0.886 175.644 174.700 0.097 0.000 1.003 59 T CA -0.722 61.429 62.100 0.086 0.000 1.005 59 T CB 1.432 70.336 68.868 0.060 0.000 1.097 59 T HN 0.251 nan 8.240 nan 0.000 0.532 60 L N 0.686 121.960 121.223 0.085 0.000 2.042 60 L HA -0.041 4.300 4.340 0.000 0.000 0.210 60 L C 2.004 178.926 176.870 0.085 0.000 1.076 60 L CA 1.979 56.870 54.840 0.084 0.000 0.749 60 L CB -0.976 41.122 42.059 0.065 0.000 0.893 60 L HN 0.727 nan 8.230 nan 0.000 0.432 61 D N -0.430 120.012 120.400 0.070 0.000 2.144 61 D HA -0.175 4.466 4.640 0.000 0.000 0.199 61 D C 1.767 178.132 176.300 0.108 0.000 0.984 61 D CA 1.300 55.343 54.000 0.071 0.000 0.834 61 D CB -0.163 40.658 40.800 0.036 0.000 0.955 61 D HN 0.435 nan 8.370 nan 0.000 0.465 62 D N 0.385 120.857 120.400 0.120 0.000 2.084 62 D HA -0.112 4.528 4.640 0.000 0.000 0.194 62 D C 2.247 178.730 176.300 0.306 0.000 0.990 62 D CA 0.408 54.528 54.000 0.200 0.000 0.826 62 D CB -0.168 40.745 40.800 0.187 0.000 0.971 62 D HN 0.182 nan 8.370 nan 0.000 0.453 63 I N 1.621 122.328 120.570 0.229 0.000 2.163 63 I HA -0.226 3.944 4.170 0.000 0.000 0.243 63 I C 2.572 178.807 176.117 0.196 0.000 1.085 63 I CA 0.795 62.229 61.300 0.223 0.000 1.347 63 I CB -1.417 36.678 38.000 0.158 0.000 1.044 63 I HN -0.110 nan 8.210 nan 0.000 0.408 64 A N 0.290 123.200 122.820 0.151 0.000 1.908 64 A HA -0.293 4.027 4.320 0.000 0.000 0.218 64 A C 2.394 180.052 177.584 0.124 0.000 1.181 64 A CA 1.838 53.943 52.037 0.114 0.000 0.627 64 A CB -1.188 17.866 19.000 0.090 0.000 0.818 64 A HN 0.503 nan 8.150 nan 0.000 0.445 65 Y N 0.086 120.391 120.300 0.008 0.000 2.114 65 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 65 Y C 2.542 178.393 175.900 -0.081 0.000 1.143 65 Y CA 2.251 60.306 58.100 -0.074 0.000 1.135 65 Y CB -0.466 37.894 38.460 -0.166 0.000 0.980 65 Y HN 0.488 nan 8.280 nan 0.000 0.499 66 H N -1.071 118.034 119.070 0.059 0.000 2.389 66 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 66 H C 2.117 177.436 175.328 -0.015 0.000 1.081 66 H CA 1.734 57.776 56.048 -0.010 0.000 1.345 66 H CB -0.541 29.331 29.762 0.183 0.000 1.393 66 H HN 0.370 nan 8.280 nan 0.000 0.520 67 T N 1.149 115.782 114.554 0.131 0.000 2.635 67 T HA -0.195 4.155 4.350 0.000 0.000 0.267 67 T C 2.342 177.042 174.700 0.001 0.000 1.040 67 T CA 1.567 63.704 62.100 0.062 0.000 1.156 67 T CB -0.465 68.439 68.868 0.061 0.000 0.863 67 T HN 0.469 nan 8.240 nan 0.000 0.430 68 A N 0.433 123.229 122.820 -0.041 0.000 1.940 68 A HA -0.140 4.180 4.320 0.000 0.000 0.219 68 A C 2.733 180.258 177.584 -0.098 0.000 1.176 68 A CA 1.655 53.651 52.037 -0.067 0.000 0.631 68 A CB -1.319 17.636 19.000 -0.076 0.000 0.814 68 A HN 0.660 nan 8.150 nan 0.000 0.446 69 C N -1.460 117.740 119.300 -0.167 0.000 2.432 69 C HA -0.057 4.403 4.460 0.000 0.000 0.277 69 C C 2.735 177.701 174.990 -0.039 0.000 1.249 69 C CA 1.030 59.964 59.018 -0.140 0.000 1.725 69 C CB -1.265 26.359 27.740 -0.193 0.000 2.028 69 C HN 0.462 nan 8.230 nan 0.000 0.477 70 V N 1.344 121.255 119.914 -0.005 0.000 2.307 70 V HA -0.192 3.929 4.120 0.000 0.000 0.245 70 V C 2.717 178.810 176.094 -0.002 0.000 1.045 70 V CA 2.235 64.541 62.300 0.011 0.000 1.024 70 V CB -1.231 30.601 31.823 0.014 0.000 0.651 70 V HN 0.592 nan 8.190 nan 0.000 0.449 71 A N -0.178 122.637 122.820 -0.009 0.000 1.972 71 A HA -0.246 4.074 4.320 0.000 0.000 0.219 71 A C 2.314 179.889 177.584 -0.013 0.000 1.169 71 A CA 1.905 53.936 52.037 -0.010 0.000 0.635 71 A CB -0.567 18.427 19.000 -0.010 0.000 0.810 71 A HN 0.473 nan 8.150 nan 0.000 0.446 72 R N -0.370 120.118 120.500 -0.021 0.000 2.241 72 R HA -0.016 4.325 4.340 0.000 0.000 0.224 72 R C 1.936 178.227 176.300 -0.015 0.000 1.101 72 R CA 1.072 57.160 56.100 -0.020 0.000 0.995 72 R CB -0.335 29.947 30.300 -0.029 0.000 0.870 72 R HN 0.461 nan 8.270 nan 0.000 0.463 73 A N 0.052 122.866 122.820 -0.010 0.000 2.119 73 A HA -0.075 4.245 4.320 0.000 0.000 0.217 73 A C 0.316 177.895 177.584 -0.008 0.000 1.153 73 A CA 0.629 52.661 52.037 -0.008 0.000 0.692 73 A CB -0.047 18.953 19.000 -0.000 0.000 0.799 73 A HN 0.521 nan 8.150 nan 0.000 0.458 74 Q N -1.055 118.740 119.800 -0.007 0.000 2.459 74 Q HA -0.114 4.226 4.340 0.000 0.000 0.314 74 Q C -2.308 173.690 176.000 -0.004 0.000 1.432 74 Q CA 0.379 56.178 55.803 -0.007 0.000 0.823 74 Q CB -1.801 26.932 28.738 -0.008 0.000 1.124 74 Q HN 0.642 nan 8.270 nan 0.000 0.392 75 P HA 0.066 nan 4.420 nan 0.000 0.277 75 P C 0.010 177.310 177.300 -0.000 0.000 1.240 75 P CA -0.132 62.968 63.100 0.001 0.000 0.798 75 P CB 0.784 32.485 31.700 0.002 0.000 0.979 76 R N 0.800 121.301 120.500 0.001 0.000 2.153 76 R HA 0.080 4.421 4.340 0.000 0.000 0.218 76 R C 1.505 177.805 176.300 -0.000 0.000 1.072 76 R CA 0.718 56.818 56.100 0.000 0.000 0.990 76 R CB -0.562 29.739 30.300 0.002 0.000 0.889 76 R HN 0.604 nan 8.270 nan 0.000 0.452 77 G N 1.102 109.902 108.800 0.001 0.000 2.614 77 G HA2 0.171 4.131 3.960 0.000 0.000 0.239 77 G HA3 0.171 4.131 3.960 0.000 0.000 0.239 77 G C -0.634 174.263 174.900 -0.005 0.000 1.240 77 G CA -0.553 44.546 45.100 -0.002 0.000 0.842 77 G HN 0.031 nan 8.290 nan 0.000 0.584 78 L N 1.044 122.263 121.223 -0.006 0.000 2.380 78 L HA 0.391 4.731 4.340 0.000 0.000 0.273 78 L C 0.119 176.983 176.870 -0.009 0.000 1.138 78 L CA 0.008 54.843 54.840 -0.007 0.000 0.832 78 L CB 1.469 43.523 42.059 -0.008 0.000 1.124 78 L HN 0.188 nan 8.230 nan 0.000 0.454 79 V N 6.335 126.244 119.914 -0.007 0.000 2.333 79 V HA 0.364 4.484 4.120 0.000 0.000 0.274 79 V C -0.189 175.902 176.094 -0.004 0.000 1.028 79 V CA -0.571 61.724 62.300 -0.008 0.000 0.851 79 V CB 1.252 33.072 31.823 -0.004 0.000 1.000 79 V HN 0.529 nan 8.190 nan 0.000 0.456 80 V N 4.263 124.173 119.914 -0.006 0.000 2.459 80 V HA 0.846 4.966 4.120 0.000 0.000 0.295 80 V C 0.334 176.435 176.094 0.013 0.000 1.029 80 V CA -0.470 61.830 62.300 0.001 0.000 0.874 80 V CB 1.744 33.565 31.823 -0.004 0.000 0.985 80 V HN 0.927 nan 8.190 nan 0.000 0.438 81 A N 2.944 125.778 122.820 0.023 0.000 2.355 81 A HA 0.719 5.039 4.320 0.000 0.000 0.317 81 A C -0.782 176.829 177.584 0.046 0.000 1.094 81 A CA -0.692 51.372 52.037 0.045 0.000 0.764 81 A CB 0.877 19.907 19.000 0.050 0.000 1.230 81 A HN 0.747 nan 8.150 nan 0.000 0.448 82 D N 1.716 122.159 120.400 0.072 0.000 2.390 82 D HA 0.262 4.902 4.640 0.000 0.000 0.249 82 D C 0.047 176.392 176.300 0.074 0.000 1.144 82 D CA 0.444 54.489 54.000 0.075 0.000 0.880 82 D CB 0.807 41.677 40.800 0.116 0.000 1.182 82 D HN 0.423 nan 8.370 nan 0.000 0.451 83 L N 4.986 126.229 121.223 0.032 0.000 2.433 83 L HA 0.183 4.524 4.340 0.000 0.000 0.275 83 L C -1.774 175.220 176.870 0.207 0.000 1.128 83 L CA -1.475 53.412 54.840 0.078 0.000 0.875 83 L CB 0.349 42.381 42.059 -0.044 0.000 1.171 83 L HN 0.136 nan 8.230 nan 0.000 0.463 84 P HA -0.014 nan 4.420 nan 0.000 0.274 84 P C -0.371 177.129 177.300 0.333 0.000 1.256 84 P CA -0.574 62.680 63.100 0.256 0.000 0.795 84 P CB 0.461 32.273 31.700 0.187 0.000 1.038 85 F N 0.961 121.001 119.950 0.149 0.000 2.629 85 F HA 0.255 4.782 4.527 0.000 0.000 0.377 85 F C 1.530 177.333 175.800 0.005 0.000 1.101 85 F CA 1.778 59.816 58.000 0.062 0.000 1.301 85 F CB -0.696 38.321 39.000 0.028 0.000 1.062 85 F HN 0.718 nan 8.300 nan 0.000 0.583 86 G N 3.283 111.534 108.800 -0.914 0.000 2.179 86 G HA2 -0.330 3.631 3.960 0.000 0.000 0.260 86 G HA3 -0.330 3.631 3.960 0.000 0.000 0.260 86 G C 0.715 175.418 174.900 -0.330 0.000 0.977 86 G CA 0.735 45.354 45.100 -0.802 0.000 0.641 86 G HN 1.362 nan 8.290 nan 0.000 0.533 87 T N -2.306 112.176 114.554 -0.119 0.000 3.105 87 T HA 0.460 4.810 4.350 0.000 0.000 0.253 87 T C 0.822 175.636 174.700 0.191 0.000 1.047 87 T CA 0.959 63.095 62.100 0.059 0.000 0.944 87 T CB -0.124 68.824 68.868 0.134 0.000 1.016 87 T HN 1.312 nan 8.240 nan 0.000 0.544 88 Y N -1.489 118.819 120.300 0.013 0.000 2.614 88 Y HA 0.778 5.328 4.550 0.000 0.000 0.296 88 Y C 1.167 177.139 175.900 0.120 0.000 0.942 88 Y CA -1.963 56.174 58.100 0.062 0.000 1.111 88 Y CB 0.066 38.569 38.460 0.073 0.000 1.182 88 Y HN -0.047 nan 8.280 nan 0.000 0.624 89 G N 0.761 109.563 108.800 0.002 0.000 2.464 89 G HA2 0.158 4.118 3.960 0.000 0.000 0.217 89 G HA3 0.158 4.118 3.960 0.000 0.000 0.217 89 G C 0.495 175.436 174.900 0.068 0.000 1.138 89 G CA 1.030 46.123 45.100 -0.011 0.000 0.793 89 G HN 0.536 nan 8.290 nan 0.000 0.539 90 T N -3.778 110.805 114.554 0.048 0.000 2.906 90 T HA 0.573 4.923 4.350 0.000 0.000 0.295 90 T C -2.233 172.440 174.700 -0.045 0.000 1.075 90 T CA -1.656 60.447 62.100 0.004 0.000 1.005 90 T CB 2.770 71.612 68.868 -0.044 0.000 1.136 90 T HN -0.206 nan 8.240 nan 0.000 0.498 91 P HA -0.087 nan 4.420 nan 0.000 0.214 91 P C 1.800 178.837 177.300 -0.438 0.000 1.163 91 P CA 1.960 64.781 63.100 -0.464 0.000 0.889 91 P CB -0.394 30.685 31.700 -1.034 0.000 0.790 92 A N 0.234 122.798 122.820 -0.428 0.000 1.884 92 A HA -0.291 4.029 4.320 0.000 0.000 0.219 92 A C 2.100 179.763 177.584 0.130 0.000 1.197 92 A CA 2.481 54.503 52.037 -0.025 0.000 0.637 92 A CB -1.590 17.407 19.000 -0.005 0.000 0.827 92 A HN 0.148 nan 8.150 nan 0.000 0.450 93 D N -0.164 120.274 120.400 0.062 0.000 2.097 93 D HA -0.091 4.549 4.640 0.000 0.000 0.195 93 D C 2.329 178.710 176.300 0.134 0.000 0.989 93 D CA 1.568 55.620 54.000 0.087 0.000 0.827 93 D CB -0.565 40.264 40.800 0.050 0.000 0.966 93 D HN 0.448 nan 8.370 nan 0.000 0.456 94 A N 1.013 123.929 122.820 0.160 0.000 1.892 94 A HA -0.241 4.079 4.320 0.000 0.000 0.218 94 A C 2.130 179.857 177.584 0.239 0.000 1.188 94 A CA 1.422 53.582 52.037 0.205 0.000 0.631 94 A CB -1.116 18.003 19.000 0.198 0.000 0.822 94 A HN 0.233 nan 8.150 nan 0.000 0.447 95 F N 0.862 120.906 119.950 0.156 0.000 2.102 95 F HA -0.082 4.445 4.527 0.001 0.000 0.298 95 F C 2.590 178.461 175.800 0.118 0.000 1.105 95 F CA 1.062 59.174 58.000 0.187 0.000 1.239 95 F CB -0.735 38.467 39.000 0.337 0.000 0.991 95 F HN 0.261 nan 8.300 nan 0.000 0.474 96 A N -0.524 122.336 122.820 0.068 0.000 1.883 96 A HA -0.198 4.122 4.320 0.000 0.000 0.217 96 A C 2.385 179.922 177.584 -0.078 0.000 1.186 96 A CA 2.244 54.246 52.037 -0.059 0.000 0.624 96 A CB -1.300 17.724 19.000 0.041 0.000 0.822 96 A HN 0.446 nan 8.150 nan 0.000 0.444 97 S N 0.042 115.742 115.700 -0.000 0.000 2.356 97 S HA -0.046 4.424 4.470 0.000 0.000 0.223 97 S C 2.336 176.922 174.600 -0.023 0.000 1.032 97 S CA 1.225 59.431 58.200 0.011 0.000 1.005 97 S CB -0.599 62.643 63.200 0.070 0.000 0.867 97 S HN 0.832 nan 8.310 nan 0.000 0.449 98 A N 1.275 124.075 122.820 -0.034 0.000 1.908 98 A HA -0.085 4.235 4.320 0.000 0.000 0.218 98 A C 2.368 179.878 177.584 -0.123 0.000 1.181 98 A CA 1.662 53.668 52.037 -0.052 0.000 0.627 98 A CB -1.057 17.941 19.000 -0.002 0.000 0.818 98 A HN 0.335 nan 8.150 nan 0.000 0.445 99 V N 0.148 119.903 119.914 -0.265 0.000 2.332 99 V HA -0.294 3.826 4.120 0.000 0.000 0.248 99 V C 2.581 178.591 176.094 -0.140 0.000 1.055 99 V CA 2.534 64.659 62.300 -0.291 0.000 1.038 99 V CB -0.611 30.926 31.823 -0.477 0.000 0.651 99 V HN 0.752 nan 8.190 nan 0.000 0.450 100 K N -0.110 120.229 120.400 -0.100 0.000 2.026 100 K HA -0.161 4.159 4.320 0.000 0.000 0.208 100 K C 2.083 178.670 176.600 -0.022 0.000 1.048 100 K CA 1.676 57.936 56.287 -0.045 0.000 0.929 100 K CB -0.237 32.250 32.500 -0.022 0.000 0.713 100 K HN 0.406 nan 8.250 nan 0.000 0.439 101 L N 0.282 121.496 121.223 -0.015 0.000 2.083 101 L HA -0.159 4.181 4.340 0.000 0.000 0.209 101 L C 2.643 179.509 176.870 -0.005 0.000 1.083 101 L CA 1.221 56.063 54.840 0.004 0.000 0.752 101 L CB -0.361 41.707 42.059 0.015 0.000 0.899 101 L HN 0.316 nan 8.230 nan 0.000 0.433 102 M N -0.968 118.618 119.600 -0.024 0.000 2.229 102 M HA -0.133 4.347 4.480 0.000 0.000 0.264 102 M C 2.401 178.689 176.300 -0.020 0.000 1.063 102 M CA 1.429 56.717 55.300 -0.021 0.000 1.114 102 M CB -0.305 32.277 32.600 -0.030 0.000 1.387 102 M HN 0.148 nan 8.290 nan 0.000 0.420 103 R N 0.182 120.666 120.500 -0.028 0.000 2.120 103 R HA -0.060 4.280 4.340 0.000 0.000 0.234 103 R C 2.075 178.370 176.300 -0.009 0.000 1.123 103 R CA 1.466 57.554 56.100 -0.020 0.000 0.975 103 R CB -0.407 29.880 30.300 -0.023 0.000 0.866 103 R HN 0.339 nan 8.270 nan 0.000 0.446 104 A N -0.329 122.489 122.820 -0.003 0.000 2.206 104 A HA 0.166 4.486 4.320 0.000 0.000 0.211 104 A C 1.410 178.994 177.584 0.000 0.000 1.158 104 A CA 1.161 53.200 52.037 0.003 0.000 0.761 104 A CB 0.190 19.199 19.000 0.015 0.000 0.801 104 A HN 0.478 nan 8.150 nan 0.000 0.473 105 G N -2.655 106.144 108.800 -0.001 0.000 2.318 105 G HA2 0.238 4.198 3.960 0.000 0.000 0.172 105 G HA3 0.238 4.198 3.960 0.000 0.000 0.172 105 G C 0.351 175.252 174.900 0.002 0.000 1.002 105 G CA -0.028 45.072 45.100 -0.001 0.000 0.697 105 G HN 1.327 nan 8.290 nan 0.000 0.483 106 A N 0.229 123.052 122.820 0.005 0.000 2.425 106 A HA 0.646 4.966 4.320 0.000 0.000 0.249 106 A C 1.068 178.653 177.584 0.001 0.000 1.084 106 A CA 0.965 53.006 52.037 0.006 0.000 0.781 106 A CB 0.352 19.358 19.000 0.009 0.000 1.019 106 A HN 0.442 nan 8.150 nan 0.000 0.490 107 Q N 0.637 120.437 119.800 0.001 0.000 2.378 107 Q HA 0.309 4.650 4.340 0.000 0.000 0.216 107 Q C 0.219 176.220 176.000 0.002 0.000 0.892 107 Q CA 0.413 56.217 55.803 0.001 0.000 0.931 107 Q CB 0.501 29.238 28.738 -0.001 0.000 1.086 107 Q HN 0.828 nan 8.270 nan 0.000 0.528 108 M N 0.750 120.351 119.600 0.002 0.000 2.520 108 M HA 0.449 4.929 4.480 0.000 0.000 0.283 108 M C -1.799 174.501 176.300 0.001 0.000 1.237 108 M CA -1.051 54.250 55.300 0.001 0.000 0.885 108 M CB 2.378 34.977 32.600 -0.002 0.000 1.727 108 M HN -0.096 nan 8.290 nan 0.000 0.468 109 V N 0.615 120.528 119.914 -0.002 0.000 2.715 109 V HA 0.723 4.843 4.120 0.000 0.000 0.310 109 V C -1.240 174.840 176.094 -0.023 0.000 1.054 109 V CA -0.740 61.555 62.300 -0.008 0.000 0.928 109 V CB 1.791 33.606 31.823 -0.013 0.000 1.007 109 V HN 0.983 nan 8.190 nan 0.000 0.437 110 K N 3.203 123.591 120.400 -0.021 0.000 2.274 110 K HA 0.742 5.062 4.320 0.000 0.000 0.262 110 K C -1.750 174.796 176.600 -0.090 0.000 0.961 110 K CA -0.674 55.601 56.287 -0.020 0.000 0.833 110 K CB 1.492 34.018 32.500 0.042 0.000 1.102 110 K HN 0.739 nan 8.250 nan 0.000 0.436 111 L N 3.620 124.751 121.223 -0.154 0.000 2.325 111 L HA 0.360 4.700 4.340 0.000 0.000 0.281 111 L C -0.381 176.407 176.870 -0.136 0.000 1.004 111 L CA -0.321 54.299 54.840 -0.366 0.000 0.823 111 L CB 1.709 43.476 42.059 -0.487 0.000 1.236 111 L HN 0.672 nan 8.230 nan 0.000 0.415 112 E N 2.288 122.469 120.200 -0.031 0.000 2.227 112 E HA 0.687 5.037 4.350 0.000 0.000 0.282 112 E C -0.258 176.461 176.600 0.199 0.000 1.015 112 E CA -0.312 56.124 56.400 0.061 0.000 0.823 112 E CB 1.018 30.672 29.700 -0.077 0.000 1.081 112 E HN 0.756 nan 8.360 nan 0.000 0.396 113 G N 1.929 110.807 108.800 0.131 0.000 2.358 113 G HA2 0.357 4.317 3.960 0.000 0.000 0.303 113 G HA3 0.357 4.317 3.960 0.000 0.000 0.303 113 G C -0.388 174.537 174.900 0.042 0.000 1.537 113 G CA -0.453 44.755 45.100 0.179 0.000 0.928 113 G HN 0.715 nan 8.290 nan 0.000 0.656 114 G N -0.975 107.895 108.800 0.116 0.000 2.714 114 G HA2 0.503 4.463 3.960 0.000 0.000 0.197 114 G HA3 0.503 4.463 3.960 0.000 0.000 0.197 114 G C 0.966 175.849 174.900 -0.028 0.000 1.449 114 G CA 0.807 45.951 45.100 0.073 0.000 1.065 114 G HN 0.960 nan 8.290 nan 0.000 0.575 115 E N -0.322 119.912 120.200 0.056 0.000 2.169 115 E HA -0.218 4.132 4.350 0.000 0.000 0.202 115 E C 2.012 178.646 176.600 0.056 0.000 1.016 115 E CA 2.264 58.693 56.400 0.048 0.000 0.817 115 E CB -0.235 29.521 29.700 0.093 0.000 0.736 115 E HN 0.646 nan 8.360 nan 0.000 0.462 116 W N 0.291 121.617 121.300 0.043 0.000 2.421 116 W HA -0.123 4.537 4.660 0.000 0.000 0.270 116 W C 1.075 177.624 176.519 0.051 0.000 1.233 116 W CA 0.289 57.659 57.345 0.040 0.000 1.226 116 W CB -0.658 28.824 29.460 0.036 0.000 1.121 116 W HN 0.070 nan 8.180 nan 0.000 0.579 117 L N 1.613 122.322 121.223 -0.856 0.000 2.610 117 L HA -0.002 4.338 4.340 0.000 0.000 0.232 117 L C 2.864 179.533 176.870 -0.336 0.000 1.149 117 L CA 0.559 54.880 54.840 -0.864 0.000 0.872 117 L CB -0.718 40.869 42.059 -0.786 0.000 0.992 117 L HN -0.004 nan 8.230 nan 0.000 0.447 118 A N 0.228 122.943 122.820 -0.175 0.000 1.877 118 A HA -0.269 4.051 4.320 0.000 0.000 0.216 118 A C 2.258 179.820 177.584 -0.037 0.000 1.186 118 A CA 1.895 53.885 52.037 -0.079 0.000 0.620 118 A CB -0.406 18.577 19.000 -0.029 0.000 0.822 118 A HN 0.478 nan 8.150 nan 0.000 0.443 119 E N -0.788 119.406 120.200 -0.009 0.000 2.085 119 E HA -0.185 4.165 4.350 0.000 0.000 0.194 119 E C 1.957 178.584 176.600 0.044 0.000 0.994 119 E CA 1.743 58.161 56.400 0.031 0.000 0.801 119 E CB -0.180 29.546 29.700 0.043 0.000 0.743 119 E HN 0.573 nan 8.360 nan 0.000 0.453 120 T N 0.413 114.959 114.554 -0.013 0.000 2.746 120 T HA -0.126 4.224 4.350 0.000 0.000 0.267 120 T C 1.937 176.672 174.700 0.059 0.000 1.039 120 T CA 1.295 63.400 62.100 0.007 0.000 1.142 120 T CB -0.198 68.634 68.868 -0.060 0.000 0.866 120 T HN 0.034 nan 8.240 nan 0.000 0.444 121 V N 1.300 121.206 119.914 -0.013 0.000 2.287 121 V HA -0.198 3.922 4.120 0.000 0.000 0.248 121 V C 2.623 178.741 176.094 0.039 0.000 1.053 121 V CA 1.807 64.105 62.300 -0.003 0.000 1.027 121 V CB -0.586 31.209 31.823 -0.047 0.000 0.646 121 V HN 0.333 nan 8.190 nan 0.000 0.447 122 R N -0.998 119.530 120.500 0.046 0.000 2.091 122 R HA -0.207 4.133 4.340 0.000 0.000 0.238 122 R C 2.237 178.577 176.300 0.067 0.000 1.136 122 R CA 2.083 58.211 56.100 0.046 0.000 0.959 122 R CB -0.411 29.918 30.300 0.047 0.000 0.856 122 R HN 0.505 nan 8.270 nan 0.000 0.437 123 F N 0.910 120.833 119.950 -0.044 0.000 2.102 123 F HA -0.195 4.332 4.527 0.000 0.000 0.298 123 F C 1.787 177.534 175.800 -0.089 0.000 1.105 123 F CA 1.514 59.471 58.000 -0.071 0.000 1.239 123 F CB -0.105 38.865 39.000 -0.051 0.000 0.991 123 F HN -0.015 nan 8.300 nan 0.000 0.474 124 L N -0.880 120.446 121.223 0.171 0.000 2.027 124 L HA -0.215 4.125 4.340 0.000 0.000 0.206 124 L C 2.347 179.234 176.870 0.028 0.000 1.074 124 L CA 1.057 55.980 54.840 0.138 0.000 0.745 124 L CB -0.927 41.244 42.059 0.187 0.000 0.898 124 L HN -0.011 nan 8.230 nan 0.000 0.433 125 V N -0.023 119.896 119.914 0.009 0.000 2.343 125 V HA -0.294 3.826 4.120 0.000 0.000 0.247 125 V C 2.462 178.525 176.094 -0.052 0.000 1.051 125 V CA 1.969 64.263 62.300 -0.010 0.000 1.036 125 V CB -0.504 31.314 31.823 -0.009 0.000 0.654 125 V HN 0.509 nan 8.190 nan 0.000 0.451 126 E N 0.419 120.559 120.200 -0.101 0.000 2.160 126 E HA -0.229 4.122 4.350 0.000 0.000 0.195 126 E C 1.913 178.404 176.600 -0.181 0.000 0.991 126 E CA 1.197 57.509 56.400 -0.147 0.000 0.810 126 E CB 0.006 29.583 29.700 -0.205 0.000 0.742 126 E HN 0.515 nan 8.360 nan 0.000 0.466 127 R N -0.833 119.527 120.500 -0.233 0.000 2.568 127 R HA 0.298 4.639 4.340 0.000 0.000 0.288 127 R C 0.188 176.494 176.300 0.011 0.000 1.077 127 R CA 0.488 56.459 56.100 -0.215 0.000 1.102 127 R CB 0.692 30.637 30.300 -0.591 0.000 1.278 127 R HN 0.216 nan 8.270 nan 0.000 0.560 128 A N -0.428 122.393 122.820 0.003 0.000 2.969 128 A HA -0.143 4.177 4.320 0.000 0.000 0.252 128 A C 0.111 177.735 177.584 0.068 0.000 1.377 128 A CA 0.590 52.647 52.037 0.033 0.000 0.859 128 A CB -1.967 17.053 19.000 0.033 0.000 1.077 128 A HN 0.112 nan 8.150 nan 0.000 0.671 129 V N 1.351 121.321 119.914 0.095 0.000 2.348 129 V HA 0.417 4.537 4.120 0.000 0.000 0.270 129 V C -2.036 174.088 176.094 0.050 0.000 1.037 129 V CA -1.320 61.036 62.300 0.094 0.000 0.872 129 V CB 1.150 33.069 31.823 0.161 0.000 1.002 129 V HN 0.354 nan 8.190 nan 0.000 0.464 130 P HA 0.256 nan 4.420 nan 0.000 0.271 130 P C -0.722 176.583 177.300 0.008 0.000 1.216 130 P CA 0.011 63.119 63.100 0.013 0.000 0.771 130 P CB 0.930 32.634 31.700 0.006 0.000 0.864 131 V N 3.433 123.347 119.914 -0.001 0.000 2.604 131 V HA 0.338 4.459 4.120 0.000 0.000 0.305 131 V C -0.193 175.890 176.094 -0.018 0.000 1.043 131 V CA -0.519 61.773 62.300 -0.012 0.000 0.888 131 V CB 2.203 34.016 31.823 -0.017 0.000 0.995 131 V HN 0.668 nan 8.190 nan 0.000 0.429 132 C N 5.230 124.517 119.300 -0.022 0.000 2.298 132 C HA 0.856 5.317 4.460 0.000 0.000 0.323 132 C C 0.773 175.752 174.990 -0.017 0.000 1.284 132 C CA -0.327 58.680 59.018 -0.019 0.000 1.577 132 C CB -0.282 27.449 27.740 -0.016 0.000 2.249 132 C HN 1.083 nan 8.230 nan 0.000 0.497 133 A N 4.333 127.145 122.820 -0.013 0.000 2.257 133 A HA 0.661 4.981 4.320 0.000 0.000 0.289 133 A C -0.645 176.981 177.584 0.069 0.000 1.095 133 A CA -0.125 51.916 52.037 0.006 0.000 0.836 133 A CB 0.329 19.322 19.000 -0.011 0.000 1.111 133 A HN 1.058 nan 8.150 nan 0.000 0.497 134 H N -1.248 117.810 119.070 -0.021 0.000 3.224 134 H HA 0.492 5.049 4.556 0.000 0.000 0.331 134 H C -1.189 174.152 175.328 0.022 0.000 1.002 134 H CA -0.563 55.488 56.048 0.005 0.000 1.473 134 H CB 1.301 31.074 29.762 0.019 0.000 1.830 134 H HN 0.780 nan 8.280 nan 0.000 0.485 135 V N 2.235 122.328 119.914 0.298 0.000 3.141 135 V HA 1.049 5.169 4.120 0.000 0.000 0.312 135 V C -0.121 176.085 176.094 0.186 0.000 1.157 135 V CA -0.029 62.386 62.300 0.192 0.000 1.041 135 V CB 1.665 33.546 31.823 0.097 0.000 1.071 135 V HN 0.925 nan 8.190 nan 0.000 0.441 158 A N 0.841 123.673 122.820 0.020 0.000 2.024 158 A HA 0.333 4.653 4.320 0.000 0.000 0.220 158 A C 2.601 180.196 177.584 0.018 0.000 1.164 158 A CA 2.926 54.974 52.037 0.018 0.000 0.643 158 A CB -0.726 18.282 19.000 0.013 0.000 0.806 158 A HN 1.532 nan 8.150 nan 0.000 0.451 159 A N -1.274 121.557 122.820 0.019 0.000 1.970 159 A HA -0.032 4.288 4.320 0.000 0.000 0.216 159 A C 2.103 179.701 177.584 0.024 0.000 1.170 159 A CA 1.750 53.798 52.037 0.019 0.000 0.645 159 A CB -0.344 18.666 19.000 0.017 0.000 0.816 159 A HN 0.506 nan 8.150 nan 0.000 0.447 160 Q N -0.418 119.399 119.800 0.029 0.000 2.079 160 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 160 Q C 1.857 177.881 176.000 0.039 0.000 0.974 160 Q CA 1.620 57.445 55.803 0.037 0.000 0.840 160 Q CB -0.528 28.236 28.738 0.043 0.000 0.898 160 Q HN 0.479 nan 8.270 nan 0.000 0.430 161 L N -0.103 121.142 121.223 0.036 0.000 2.043 161 L HA -0.145 4.195 4.340 0.000 0.000 0.212 161 L C 2.043 178.929 176.870 0.028 0.000 1.075 161 L CA 1.800 56.661 54.840 0.036 0.000 0.752 161 L CB -0.962 41.115 42.059 0.030 0.000 0.891 161 L HN 0.454 nan 8.230 nan 0.000 0.432 162 L N -0.646 120.590 121.223 0.022 0.000 2.093 162 L HA -0.135 4.205 4.340 0.000 0.000 0.208 162 L C 2.684 179.565 176.870 0.017 0.000 1.085 162 L CA 1.551 56.400 54.840 0.016 0.000 0.755 162 L CB -0.592 41.475 42.059 0.013 0.000 0.904 162 L HN 0.231 nan 8.230 nan 0.000 0.435 163 R N -0.498 120.015 120.500 0.022 0.000 2.081 163 R HA -0.144 4.196 4.340 0.000 0.000 0.235 163 R C 1.900 178.214 176.300 0.025 0.000 1.131 163 R CA 1.548 57.663 56.100 0.024 0.000 0.960 163 R CB -0.440 29.879 30.300 0.030 0.000 0.856 163 R HN 0.438 nan 8.270 nan 0.000 0.436 164 D N 0.376 120.795 120.400 0.032 0.000 2.097 164 D HA -0.132 4.509 4.640 0.000 0.000 0.195 164 D C 1.760 178.068 176.300 0.015 0.000 0.989 164 D CA 1.530 55.549 54.000 0.031 0.000 0.827 164 D CB -0.212 40.617 40.800 0.048 0.000 0.966 164 D HN 0.229 nan 8.370 nan 0.000 0.456 165 A N 0.668 123.498 122.820 0.016 0.000 1.898 165 A HA -0.160 4.160 4.320 0.000 0.000 0.216 165 A C 2.241 179.826 177.584 0.001 0.000 1.181 165 A CA 1.524 53.566 52.037 0.007 0.000 0.620 165 A CB -0.415 18.590 19.000 0.007 0.000 0.819 165 A HN 0.048 nan 8.150 nan 0.000 0.442 166 R N -0.301 120.201 120.500 0.004 0.000 2.081 166 R HA -0.057 4.284 4.340 0.000 0.000 0.235 166 R C 2.353 178.652 176.300 -0.001 0.000 1.131 166 R CA 1.580 57.681 56.100 0.002 0.000 0.960 166 R CB -0.569 29.734 30.300 0.005 0.000 0.856 166 R HN 0.481 nan 8.270 nan 0.000 0.436 167 A N 0.035 122.856 122.820 0.001 0.000 1.883 167 A HA -0.178 4.143 4.320 0.000 0.000 0.217 167 A C 2.235 179.809 177.584 -0.017 0.000 1.186 167 A CA 2.077 54.112 52.037 -0.004 0.000 0.624 167 A CB -1.026 17.975 19.000 0.002 0.000 0.822 167 A HN 0.292 nan 8.150 nan 0.000 0.444 168 V N -1.930 117.968 119.914 -0.026 0.000 2.515 168 V HA -0.190 3.931 4.120 0.000 0.000 0.250 168 V C 2.132 178.210 176.094 -0.026 0.000 1.058 168 V CA 2.356 64.633 62.300 -0.039 0.000 1.064 168 V CB -0.881 30.913 31.823 -0.048 0.000 0.675 168 V HN 0.675 nan 8.190 nan 0.000 0.461 169 E N 0.893 121.083 120.200 -0.017 0.000 2.028 169 E HA -0.307 4.043 4.350 0.000 0.000 0.191 169 E C 2.236 178.829 176.600 -0.011 0.000 0.988 169 E CA 1.582 57.974 56.400 -0.013 0.000 0.799 169 E CB -0.167 29.527 29.700 -0.010 0.000 0.755 169 E HN 0.694 nan 8.360 nan 0.000 0.447 170 E N 0.606 120.801 120.200 -0.009 0.000 2.118 170 E HA -0.173 4.177 4.350 0.000 0.000 0.195 170 E C 1.636 178.231 176.600 -0.008 0.000 0.992 170 E CA 1.555 57.952 56.400 -0.006 0.000 0.804 170 E CB -0.338 29.360 29.700 -0.003 0.000 0.741 170 E HN 0.344 nan 8.360 nan 0.000 0.458 171 A N -0.878 121.935 122.820 -0.011 0.000 2.067 171 A HA 0.224 4.544 4.320 0.000 0.000 0.219 171 A C 1.882 179.460 177.584 -0.010 0.000 1.158 171 A CA 1.375 53.405 52.037 -0.011 0.000 0.661 171 A CB -0.424 18.563 19.000 -0.022 0.000 0.801 171 A HN 0.601 nan 8.150 nan 0.000 0.452 172 G N -2.839 105.954 108.800 -0.013 0.000 2.198 172 G HA2 0.252 4.212 3.960 0.000 0.000 0.156 172 G HA3 0.252 4.212 3.960 0.000 0.000 0.156 172 G C 0.314 175.206 174.900 -0.013 0.000 1.012 172 G CA 0.014 45.107 45.100 -0.012 0.000 0.692 172 G HN 1.428 nan 8.290 nan 0.000 0.492 173 A N 0.129 122.939 122.820 -0.018 0.000 2.546 173 A HA 0.519 4.839 4.320 0.000 0.000 0.243 173 A C 1.044 178.619 177.584 -0.016 0.000 1.063 173 A CA 1.194 53.220 52.037 -0.019 0.000 0.757 173 A CB 0.187 19.172 19.000 -0.025 0.000 0.991 173 A HN 0.520 nan 8.150 nan 0.000 0.503 174 Q N 0.149 119.941 119.800 -0.014 0.000 2.247 174 Q HA 0.426 4.766 4.340 0.000 0.000 0.204 174 Q C -0.843 175.148 176.000 -0.015 0.000 0.872 174 Q CA 0.033 55.828 55.803 -0.013 0.000 0.951 174 Q CB 0.456 29.187 28.738 -0.011 0.000 1.099 174 Q HN 0.614 nan 8.270 nan 0.000 0.501 175 L N -0.001 121.211 121.223 -0.018 0.000 2.612 175 L HA 0.547 4.887 4.340 0.000 0.000 0.256 175 L C -2.172 174.682 176.870 -0.027 0.000 0.949 175 L CA -0.660 54.167 54.840 -0.022 0.000 0.867 175 L CB 2.264 44.310 42.059 -0.022 0.000 1.417 175 L HN 0.022 nan 8.230 nan 0.000 0.414 176 I N 3.379 123.928 120.570 -0.034 0.000 2.571 176 I HA 0.598 4.768 4.170 0.000 0.000 0.289 176 I C -1.374 174.700 176.117 -0.071 0.000 1.115 176 I CA -0.659 60.617 61.300 -0.040 0.000 1.045 176 I CB 2.032 40.017 38.000 -0.025 0.000 1.238 176 I HN 0.366 nan 8.210 nan 0.000 0.424 177 V N 7.810 127.650 119.914 -0.124 0.000 2.465 177 V HA 0.362 4.482 4.120 0.000 0.000 0.279 177 V C -0.009 175.971 176.094 -0.190 0.000 1.045 177 V CA -0.407 61.758 62.300 -0.225 0.000 0.938 177 V CB 1.367 32.907 31.823 -0.472 0.000 0.986 177 V HN 0.477 nan 8.190 nan 0.000 0.467 178 L N 5.086 126.228 121.223 -0.135 0.000 2.294 178 L HA 0.588 4.928 4.340 0.000 0.000 0.283 178 L C -0.023 176.788 176.870 -0.098 0.000 1.015 178 L CA -0.171 54.623 54.840 -0.078 0.000 0.831 178 L CB 1.382 43.406 42.059 -0.058 0.000 1.217 178 L HN 0.678 nan 8.230 nan 0.000 0.420 179 E N 3.506 123.681 120.200 -0.041 0.000 2.171 179 E HA 0.555 4.905 4.350 0.000 0.000 0.271 179 E C -0.094 176.468 176.600 -0.063 0.000 0.916 179 E CA -0.550 55.822 56.400 -0.047 0.000 0.774 179 E CB 1.723 31.510 29.700 0.144 0.000 1.128 179 E HN 0.708 nan 8.360 nan 0.000 0.403 180 A N 2.409 125.088 122.820 -0.234 0.000 2.183 180 A HA -0.122 4.198 4.320 0.000 0.000 0.278 180 A C -0.933 176.620 177.584 -0.051 0.000 1.404 180 A CA 0.800 52.740 52.037 -0.162 0.000 0.737 180 A CB -1.754 17.297 19.000 0.086 0.000 1.172 180 A HN 0.315 nan 8.150 nan 0.000 0.338 181 V N 2.688 122.550 119.914 -0.086 0.000 2.686 181 V HA 0.518 4.638 4.120 0.000 0.000 0.306 181 V C -2.264 173.810 176.094 -0.033 0.000 1.065 181 V CA -1.585 60.694 62.300 -0.035 0.000 0.894 181 V CB 2.245 34.047 31.823 -0.035 0.000 1.004 181 V HN 0.493 nan 8.190 nan 0.000 0.424 182 P HA 0.071 nan 4.420 nan 0.000 0.264 182 P C 1.117 178.407 177.300 -0.016 0.000 1.183 182 P CA 0.423 63.521 63.100 -0.003 0.000 0.763 182 P CB 0.484 32.188 31.700 0.006 0.000 0.807 183 T N 2.470 117.013 114.554 -0.018 0.000 2.721 183 T HA -0.176 4.174 4.350 0.000 0.000 0.268 183 T C 1.655 176.343 174.700 -0.020 0.000 1.038 183 T CA 1.358 63.443 62.100 -0.025 0.000 1.145 183 T CB -0.498 68.356 68.868 -0.023 0.000 0.858 183 T HN 0.341 nan 8.240 nan 0.000 0.459 184 L N 0.407 121.622 121.223 -0.012 0.000 2.072 184 L HA -0.050 4.291 4.340 0.000 0.000 0.205 184 L C 2.674 179.539 176.870 -0.008 0.000 1.079 184 L CA 0.939 55.773 54.840 -0.009 0.000 0.752 184 L CB -0.645 41.411 42.059 -0.005 0.000 0.906 184 L HN 0.183 nan 8.230 nan 0.000 0.436 185 V N 0.227 120.137 119.914 -0.007 0.000 2.358 185 V HA -0.257 3.863 4.120 0.000 0.000 0.246 185 V C 2.791 178.879 176.094 -0.009 0.000 1.047 185 V CA 1.728 64.025 62.300 -0.005 0.000 1.035 185 V CB -0.919 30.904 31.823 -0.000 0.000 0.658 185 V HN 0.459 nan 8.190 nan 0.000 0.452 186 A N 0.170 122.980 122.820 -0.017 0.000 1.908 186 A HA -0.156 4.165 4.320 0.000 0.000 0.218 186 A C 2.446 180.017 177.584 -0.021 0.000 1.181 186 A CA 2.217 54.240 52.037 -0.024 0.000 0.627 186 A CB -0.828 18.149 19.000 -0.038 0.000 0.818 186 A HN 0.579 nan 8.150 nan 0.000 0.445 187 A N -0.674 122.134 122.820 -0.019 0.000 1.883 187 A HA -0.180 4.141 4.320 0.000 0.000 0.217 187 A C 2.016 179.593 177.584 -0.012 0.000 1.186 187 A CA 1.867 53.894 52.037 -0.017 0.000 0.624 187 A CB -0.476 18.515 19.000 -0.015 0.000 0.822 187 A HN 0.436 nan 8.150 nan 0.000 0.444 188 E N -0.061 120.134 120.200 -0.009 0.000 2.038 188 E HA -0.140 4.210 4.350 0.000 0.000 0.195 188 E C 2.277 178.873 176.600 -0.006 0.000 1.000 188 E CA 1.437 57.834 56.400 -0.006 0.000 0.803 188 E CB -0.763 28.935 29.700 -0.003 0.000 0.750 188 E HN 0.338 nan 8.360 nan 0.000 0.448 189 V N 1.130 121.040 119.914 -0.007 0.000 2.252 189 V HA -0.322 3.798 4.120 0.000 0.000 0.249 189 V C 2.432 178.520 176.094 -0.010 0.000 1.056 189 V CA 2.454 64.750 62.300 -0.007 0.000 1.022 189 V CB -1.142 30.676 31.823 -0.008 0.000 0.641 189 V HN 0.305 nan 8.190 nan 0.000 0.445 190 T N -0.669 113.877 114.554 -0.013 0.000 2.720 190 T HA -0.246 4.104 4.350 0.000 0.000 0.268 190 T C 2.032 176.724 174.700 -0.012 0.000 1.037 190 T CA 1.759 63.850 62.100 -0.015 0.000 1.144 190 T CB -0.294 68.563 68.868 -0.018 0.000 0.864 190 T HN 0.380 nan 8.240 nan 0.000 0.444 191 R N 0.792 121.286 120.500 -0.010 0.000 2.073 191 R HA -0.087 4.253 4.340 0.000 0.000 0.234 191 R C 2.227 178.523 176.300 -0.006 0.000 1.134 191 R CA 1.238 57.333 56.100 -0.008 0.000 0.952 191 R CB -0.019 30.276 30.300 -0.007 0.000 0.850 191 R HN 0.289 nan 8.270 nan 0.000 0.433 192 E N 0.162 120.359 120.200 -0.005 0.000 2.358 192 E HA -0.054 4.296 4.350 0.000 0.000 0.195 192 E C 0.149 176.746 176.600 -0.004 0.000 1.010 192 E CA 0.334 56.732 56.400 -0.004 0.000 0.856 192 E CB 0.094 29.793 29.700 -0.002 0.000 0.795 192 E HN 0.114 nan 8.360 nan 0.000 0.504 193 L N -0.267 120.952 121.223 -0.006 0.000 2.399 193 L HA 0.123 4.463 4.340 0.000 0.000 0.265 193 L C 1.445 178.310 176.870 -0.008 0.000 1.089 193 L CA 0.327 55.162 54.840 -0.007 0.000 0.802 193 L CB 1.469 43.522 42.059 -0.009 0.000 1.180 193 L HN -0.224 nan 8.230 nan 0.000 0.454 194 S N 0.784 116.479 115.700 -0.008 0.000 2.497 194 S HA 0.243 4.713 4.470 0.000 0.000 0.221 194 S C 0.681 175.274 174.600 -0.011 0.000 1.037 194 S CA -0.350 57.844 58.200 -0.009 0.000 0.920 194 S CB -0.085 63.111 63.200 -0.008 0.000 0.800 194 S HN 0.414 nan 8.310 nan 0.000 0.505 195 I N 0.609 121.172 120.570 -0.012 0.000 2.823 195 I HA 0.479 4.649 4.170 0.000 0.000 0.290 195 I C -2.793 173.315 176.117 -0.016 0.000 1.091 195 I CA -2.520 58.772 61.300 -0.013 0.000 1.365 195 I CB 0.086 38.078 38.000 -0.014 0.000 1.427 195 I HN -0.078 nan 8.210 nan 0.000 0.583 196 P HA 0.127 nan 4.420 nan 0.000 0.271 196 P C -0.664 176.622 177.300 -0.024 0.000 1.220 196 P CA -0.093 62.995 63.100 -0.019 0.000 0.768 196 P CB 0.645 32.333 31.700 -0.019 0.000 0.848 197 T N 1.198 115.736 114.554 -0.025 0.000 2.875 197 T HA 0.592 4.942 4.350 0.000 0.000 0.284 197 T C -0.066 174.613 174.700 -0.035 0.000 0.995 197 T CA -0.687 61.394 62.100 -0.032 0.000 1.060 197 T CB 0.357 69.206 68.868 -0.031 0.000 0.967 197 T HN 0.073 nan 8.240 nan 0.000 0.476 198 I N 2.775 123.317 120.570 -0.047 0.000 2.389 198 I HA 0.489 4.660 4.170 0.000 0.000 0.288 198 I C 0.823 176.906 176.117 -0.058 0.000 0.999 198 I CA -0.594 60.681 61.300 -0.042 0.000 1.129 198 I CB 0.944 38.916 38.000 -0.046 0.000 1.288 198 I HN 0.999 nan 8.210 nan 0.000 0.444 199 G N 6.184 114.960 108.800 -0.040 0.000 2.410 199 G HA2 0.734 4.695 3.960 0.000 0.000 0.330 199 G HA3 0.734 4.695 3.960 0.000 0.000 0.330 199 G C -1.028 173.843 174.900 -0.048 0.000 1.142 199 G CA -0.471 44.591 45.100 -0.063 0.000 0.902 199 G HN 0.563 nan 8.290 nan 0.000 0.491 200 I N 0.821 121.326 120.570 -0.109 0.000 2.534 200 I HA 0.488 4.659 4.170 0.000 0.000 0.286 200 I C 0.728 176.598 176.117 -0.412 0.000 1.094 200 I CA 0.070 61.297 61.300 -0.122 0.000 1.055 200 I CB 1.231 39.209 38.000 -0.035 0.000 1.225 200 I HN 1.065 nan 8.210 nan 0.000 0.435 201 G N 4.987 113.444 108.800 -0.572 0.000 2.249 201 G HA2 -0.238 3.723 3.960 0.000 0.000 0.273 201 G HA3 -0.238 3.723 3.960 0.000 0.000 0.273 201 G C 0.419 174.996 174.900 -0.538 0.000 1.036 201 G CA 0.508 44.931 45.100 -1.129 0.000 0.824 201 G HN 1.211 nan 8.290 nan 0.000 0.504 202 A N -0.938 121.716 122.820 -0.276 0.000 2.603 202 A HA 0.760 5.080 4.320 0.000 0.000 0.277 202 A C 1.797 179.319 177.584 -0.104 0.000 1.158 202 A CA 1.324 53.266 52.037 -0.159 0.000 0.962 202 A CB 0.145 19.069 19.000 -0.127 0.000 1.189 202 A HN 2.568 nan 8.150 nan 0.000 0.552 203 G N -1.132 107.605 108.800 -0.106 0.000 2.725 203 G HA2 0.224 4.184 3.960 0.000 0.000 0.220 203 G HA3 0.224 4.184 3.960 0.000 0.000 0.220 203 G C 0.764 175.610 174.900 -0.089 0.000 1.357 203 G CA -0.243 44.806 45.100 -0.085 0.000 0.866 203 G HN 1.519 nan 8.290 nan 0.000 0.548 204 A N -0.916 121.859 122.820 -0.076 0.000 2.275 204 A HA 0.468 4.788 4.320 0.000 0.000 0.212 204 A C 1.067 178.625 177.584 -0.042 0.000 1.201 204 A CA 1.240 53.238 52.037 -0.065 0.000 0.843 204 A CB 0.018 18.983 19.000 -0.060 0.000 0.873 204 A HN 0.497 nan 8.150 nan 0.000 0.492 205 E N 0.450 120.627 120.200 -0.039 0.000 2.341 205 E HA 0.254 4.604 4.350 0.000 0.000 0.279 205 E C -0.799 175.783 176.600 -0.030 0.000 1.395 205 E CA 0.056 56.438 56.400 -0.030 0.000 1.648 205 E CB -0.450 29.235 29.700 -0.026 0.000 1.524 205 E HN 0.453 nan 8.360 nan 0.000 0.462 206 C N -0.649 118.633 119.300 -0.030 0.000 2.848 206 C HA 0.281 4.741 4.460 0.000 0.000 0.317 206 C C 1.898 176.874 174.990 -0.024 0.000 1.260 206 C CA -0.606 58.395 59.018 -0.029 0.000 1.656 206 C CB 1.884 29.605 27.740 -0.033 0.000 2.174 206 C HN 0.418 nan 8.230 nan 0.000 0.479 207 S N 0.298 115.984 115.700 -0.023 0.000 2.507 207 S HA 0.288 4.758 4.470 0.000 0.000 0.235 207 S C 0.686 175.273 174.600 -0.021 0.000 0.988 207 S CA 0.844 59.031 58.200 -0.021 0.000 0.944 207 S CB -0.178 63.010 63.200 -0.021 0.000 0.762 207 S HN 1.199 nan 8.310 nan 0.000 0.526 208 G N -0.114 108.675 108.800 -0.019 0.000 2.495 208 G HA2 0.521 4.481 3.960 0.000 0.000 0.294 208 G HA3 0.521 4.481 3.960 0.000 0.000 0.294 208 G C -2.273 172.632 174.900 0.009 0.000 1.397 208 G CA -0.800 44.293 45.100 -0.013 0.000 0.790 208 G HN -0.055 nan 8.290 nan 0.000 0.486 209 Q N -0.966 118.857 119.800 0.039 0.000 2.413 209 Q HA 0.738 5.079 4.340 0.000 0.000 0.276 209 Q C -1.146 174.954 176.000 0.165 0.000 1.099 209 Q CA -0.943 54.932 55.803 0.120 0.000 0.814 209 Q CB 2.765 31.645 28.738 0.236 0.000 1.379 209 Q HN 0.762 nan 8.270 nan 0.000 0.436 210 V N 2.176 122.185 119.914 0.159 0.000 2.876 210 V HA 0.700 4.820 4.120 0.000 0.000 0.312 210 V C -1.457 174.710 176.094 0.122 0.000 1.085 210 V CA -0.566 61.808 62.300 0.124 0.000 0.945 210 V CB 2.061 33.903 31.823 0.031 0.000 1.017 210 V HN 0.673 nan 8.190 nan 0.000 0.428 211 L N 4.623 125.849 121.223 0.006 0.000 2.415 211 L HA 0.603 4.943 4.340 0.000 0.000 0.256 211 L C -0.861 175.968 176.870 -0.068 0.000 1.010 211 L CA -1.074 53.752 54.840 -0.023 0.000 0.826 211 L CB 2.456 44.435 42.059 -0.132 0.000 1.405 211 L HN 0.394 nan 8.230 nan 0.000 0.410 212 V N 2.329 122.253 119.914 0.017 0.000 2.508 212 V HA -0.014 4.106 4.120 0.000 0.000 0.281 212 V C 1.093 177.192 176.094 0.008 0.000 1.041 212 V CA -0.124 62.211 62.300 0.059 0.000 1.016 212 V CB 1.259 33.166 31.823 0.140 0.000 0.984 212 V HN 0.620 nan 8.190 nan 0.000 0.478 213 L N 4.994 126.201 121.223 -0.027 0.000 1.997 213 L HA -0.208 4.132 4.340 0.000 0.000 0.216 213 L C 2.190 178.980 176.870 -0.134 0.000 1.074 213 L CA 2.369 57.112 54.840 -0.161 0.000 0.763 213 L CB -0.784 41.109 42.059 -0.277 0.000 0.890 213 L HN 0.841 nan 8.230 nan 0.000 0.434 214 H N -0.712 118.315 119.070 -0.072 0.000 2.421 214 H HA -0.113 4.443 4.556 0.000 0.000 0.298 214 H C 1.941 177.286 175.328 0.029 0.000 1.087 214 H CA 1.443 57.459 56.048 -0.053 0.000 1.330 214 H CB -0.337 29.414 29.762 -0.017 0.000 1.388 214 H HN 0.425 nan 8.280 nan 0.000 0.526 215 D N 0.293 120.830 120.400 0.228 0.000 2.097 215 D HA -0.120 4.521 4.640 0.000 0.000 0.195 215 D C 2.014 178.469 176.300 0.259 0.000 0.989 215 D CA 1.490 55.691 54.000 0.335 0.000 0.827 215 D CB -0.234 40.706 40.800 0.232 0.000 0.966 215 D HN 0.498 nan 8.370 nan 0.000 0.456 216 M N -1.297 118.351 119.600 0.081 0.000 2.595 216 M HA 0.113 4.593 4.480 0.000 0.000 0.248 216 M C 1.042 177.361 176.300 0.032 0.000 1.119 216 M CA 0.991 56.331 55.300 0.066 0.000 1.079 216 M CB 0.017 32.558 32.600 -0.098 0.000 1.472 216 M HN -0.181 nan 8.290 nan 0.000 0.501 217 L N 1.038 122.231 121.223 -0.051 0.000 2.592 217 L HA 0.484 4.824 4.340 0.000 0.000 0.227 217 L C 1.414 178.183 176.870 -0.168 0.000 1.127 217 L CA 0.730 55.515 54.840 -0.091 0.000 0.884 217 L CB -0.729 41.243 42.059 -0.144 0.000 1.065 217 L HN 0.698 nan 8.230 nan 0.000 0.457 218 G N -0.476 108.154 108.800 -0.283 0.000 2.153 218 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 218 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 218 G C 0.520 174.902 174.900 -0.863 0.000 0.994 218 G CA 0.328 44.940 45.100 -0.813 0.000 0.698 218 G HN 0.141 nan 8.290 nan 0.000 0.521 219 V N 1.513 121.169 119.914 -0.431 0.000 2.052 219 V HA 0.525 4.646 4.120 0.000 0.000 0.281 219 V C 0.218 176.272 176.094 -0.067 0.000 1.668 219 V CA 0.490 62.672 62.300 -0.195 0.000 1.621 219 V CB -1.477 30.338 31.823 -0.013 0.000 1.488 219 V HN 0.582 nan 8.190 nan 0.000 0.513 220 F N 1.073 121.047 119.950 0.040 0.000 2.599 220 F HA 0.901 5.429 4.527 0.002 0.000 0.311 220 F C -2.799 173.012 175.800 0.018 0.000 1.076 220 F CA -3.688 54.328 58.000 0.026 0.000 0.937 220 F CB 0.651 39.664 39.000 0.023 0.000 1.282 220 F HN -0.023 nan 8.300 nan 0.000 0.460 221 P HA 0.470 nan 4.420 nan 0.000 0.292 221 P C 0.462 177.891 177.300 0.214 0.000 1.326 221 P CA 0.424 63.642 63.100 0.197 0.000 0.787 221 P CB 0.967 32.731 31.700 0.105 0.000 0.903 222 G N 2.337 111.273 108.800 0.227 0.000 2.609 222 G HA2 -0.226 3.734 3.960 0.000 0.000 0.288 222 G HA3 -0.226 3.734 3.960 0.000 0.000 0.288 222 G C 0.218 175.190 174.900 0.120 0.000 1.211 222 G CA 0.166 45.355 45.100 0.148 0.000 0.963 222 G HN 0.837 nan 8.290 nan 0.000 0.541 223 K N 1.766 122.152 120.400 -0.024 0.000 2.310 223 K HA 0.655 4.975 4.320 0.000 0.000 0.290 223 K C 0.832 177.193 176.600 -0.399 0.000 1.077 223 K CA 0.868 57.070 56.287 -0.141 0.000 0.922 223 K CB -0.113 32.325 32.500 -0.103 0.000 1.057 223 K HN 1.187 nan 8.250 nan 0.000 0.479 224 R N 2.156 122.274 120.500 -0.637 0.000 2.738 224 R HA 0.405 4.745 4.340 0.000 0.000 0.268 224 R C -2.055 173.989 176.300 -0.426 0.000 1.062 224 R CA -1.193 54.353 56.100 -0.923 0.000 1.158 224 R CB -0.538 29.270 30.300 -0.821 0.000 1.046 224 R HN 0.424 nan 8.270 nan 0.000 0.493 225 P HA 0.054 nan 4.420 nan 0.000 0.272 225 P C -0.193 176.977 177.300 -0.216 0.000 1.230 225 P CA -0.544 62.382 63.100 -0.290 0.000 0.788 225 P CB 0.691 32.231 31.700 -0.267 0.000 0.949 226 R N 0.471 120.780 120.500 -0.319 0.000 2.120 226 R HA -0.105 4.235 4.340 0.000 0.000 0.234 226 R C 1.407 177.794 176.300 0.146 0.000 1.123 226 R CA 1.398 57.418 56.100 -0.133 0.000 0.975 226 R CB -0.395 29.787 30.300 -0.197 0.000 0.866 226 R HN 0.353 nan 8.270 nan 0.000 0.446 227 F N -0.230 119.801 119.950 0.134 0.000 2.604 227 F HA 0.083 4.610 4.527 0.000 0.000 0.298 227 F C 0.746 176.697 175.800 0.252 0.000 1.131 227 F CA -0.083 58.026 58.000 0.181 0.000 1.457 227 F CB -0.247 38.831 39.000 0.131 0.000 1.095 227 F HN -0.238 nan 8.300 nan 0.000 0.574 228 V N 0.561 120.698 119.914 0.372 0.000 2.547 228 V HA 0.329 4.450 4.120 0.000 0.000 0.299 228 V C -0.101 176.114 176.094 0.202 0.000 1.040 228 V CA -1.265 61.200 62.300 0.275 0.000 0.913 228 V CB 2.154 34.081 31.823 0.173 0.000 0.992 228 V HN -0.031 nan 8.190 nan 0.000 0.449 229 K N 2.555 122.993 120.400 0.062 0.000 2.244 229 K HA 0.351 4.671 4.320 0.000 0.000 0.260 229 K C -0.587 175.973 176.600 -0.067 0.000 0.951 229 K CA -0.627 55.615 56.287 -0.075 0.000 0.826 229 K CB 1.356 33.600 32.500 -0.427 0.000 1.108 229 K HN 0.681 nan 8.250 nan 0.000 0.433 230 D N 4.706 125.113 120.400 0.011 0.000 2.359 230 D HA 0.016 4.657 4.640 0.000 0.000 0.250 230 D C -0.163 176.078 176.300 -0.098 0.000 1.264 230 D CA -0.006 54.022 54.000 0.047 0.000 0.911 230 D CB 0.065 40.931 40.800 0.109 0.000 1.056 230 D HN 0.532 nan 8.370 nan 0.000 0.499 231 F N 2.661 122.586 119.950 -0.041 0.000 2.789 231 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 231 F C 1.998 177.775 175.800 -0.039 0.000 1.132 231 F CA -0.008 57.965 58.000 -0.045 0.000 1.404 231 F CB 0.072 39.028 39.000 -0.073 0.000 1.114 231 F HN 0.365 nan 8.300 nan 0.000 0.584 232 M N 0.060 119.716 119.600 0.093 0.000 2.236 232 M HA -0.008 4.472 4.480 0.000 0.000 0.266 232 M C 0.882 177.192 176.300 0.017 0.000 1.070 232 M CA 1.022 56.346 55.300 0.040 0.000 1.137 232 M CB -0.352 32.244 32.600 -0.007 0.000 1.378 232 M HN -0.120 nan 8.290 nan 0.000 0.426 233 Q N 1.098 120.896 119.800 -0.002 0.000 2.239 233 Q HA 0.348 4.688 4.340 0.000 0.000 0.286 233 Q C 0.739 176.741 176.000 0.003 0.000 1.102 233 Q CA 1.461 57.259 55.803 -0.007 0.000 0.936 233 Q CB -0.695 28.037 28.738 -0.010 0.000 1.127 233 Q HN 0.675 nan 8.270 nan 0.000 0.380 234 G N 3.286 112.090 108.800 0.007 0.000 2.160 234 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 234 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 234 G C -0.332 174.580 174.900 0.019 0.000 1.022 234 G CA 0.062 45.169 45.100 0.012 0.000 0.741 234 G HN 0.547 nan 8.290 nan 0.000 0.508 235 Q N -0.807 119.007 119.800 0.024 0.000 2.266 235 Q HA 0.443 4.783 4.340 0.000 0.000 0.261 235 Q C -1.350 174.668 176.000 0.030 0.000 0.985 235 Q CA -1.605 54.216 55.803 0.030 0.000 0.873 235 Q CB 2.091 30.852 28.738 0.038 0.000 1.306 235 Q HN 0.228 nan 8.270 nan 0.000 0.447 236 P HA -0.036 nan 4.420 nan 0.000 0.233 236 P C -0.190 177.140 177.300 0.049 0.000 1.167 236 P CA 0.638 63.761 63.100 0.039 0.000 0.770 236 P CB 0.580 32.306 31.700 0.043 0.000 0.837 237 S N -2.350 113.386 115.700 0.058 0.000 2.595 237 S HA 0.332 4.802 4.470 0.000 0.000 0.270 237 S C 0.594 175.242 174.600 0.079 0.000 1.145 237 S CA -0.816 57.431 58.200 0.078 0.000 0.825 237 S CB 0.157 63.433 63.200 0.126 0.000 1.107 237 S HN -0.184 nan 8.310 nan 0.000 0.461 238 I N 0.587 121.210 120.570 0.089 0.000 2.226 238 I HA -0.069 4.101 4.170 0.000 0.000 0.245 238 I C 2.256 178.440 176.117 0.111 0.000 1.100 238 I CA 1.702 63.059 61.300 0.096 0.000 1.374 238 I CB -0.370 37.697 38.000 0.113 0.000 1.057 238 I HN 0.733 nan 8.210 nan 0.000 0.413 239 F N 1.931 121.886 119.950 0.008 0.000 2.161 239 F HA -0.253 4.274 4.527 0.000 0.000 0.300 239 F C 2.393 178.201 175.800 0.012 0.000 1.089 239 F CA 1.376 59.378 58.000 0.004 0.000 1.282 239 F CB -0.362 38.632 39.000 -0.011 0.000 1.010 239 F HN 0.007 nan 8.300 nan 0.000 0.485 240 A N 0.574 123.312 122.820 -0.137 0.000 1.898 240 A HA -0.019 4.301 4.320 0.000 0.000 0.216 240 A C 2.466 179.957 177.584 -0.155 0.000 1.181 240 A CA 1.686 53.602 52.037 -0.202 0.000 0.620 240 A CB -1.591 17.394 19.000 -0.025 0.000 0.819 240 A HN 0.524 nan 8.150 nan 0.000 0.442 241 A N -0.497 122.289 122.820 -0.057 0.000 1.908 241 A HA -0.064 4.256 4.320 0.000 0.000 0.218 241 A C 2.232 179.771 177.584 -0.075 0.000 1.181 241 A CA 2.043 54.081 52.037 0.002 0.000 0.627 241 A CB -0.914 18.112 19.000 0.043 0.000 0.818 241 A HN 0.425 nan 8.150 nan 0.000 0.445 242 V N -0.032 119.796 119.914 -0.144 0.000 2.379 242 V HA -0.200 3.920 4.120 0.000 0.000 0.245 242 V C 2.400 178.370 176.094 -0.207 0.000 1.044 242 V CA 1.893 64.098 62.300 -0.159 0.000 1.036 242 V CB -0.820 30.945 31.823 -0.097 0.000 0.664 242 V HN 0.574 nan 8.190 nan 0.000 0.453 243 E N 0.608 120.595 120.200 -0.355 0.000 2.070 243 E HA -0.281 4.069 4.350 0.000 0.000 0.197 243 E C 2.379 178.856 176.600 -0.204 0.000 1.004 243 E CA 1.570 57.772 56.400 -0.330 0.000 0.805 243 E CB -0.352 29.053 29.700 -0.491 0.000 0.744 243 E HN 0.585 nan 8.360 nan 0.000 0.451 244 A N 1.194 123.927 122.820 -0.145 0.000 1.892 244 A HA -0.254 4.066 4.320 0.000 0.000 0.218 244 A C 2.098 179.576 177.584 -0.176 0.000 1.188 244 A CA 1.858 53.879 52.037 -0.028 0.000 0.631 244 A CB -1.023 18.077 19.000 0.167 0.000 0.822 244 A HN 0.438 nan 8.150 nan 0.000 0.447 245 Y N 0.638 120.536 120.300 -0.670 0.000 2.097 245 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 245 Y C 2.340 177.908 175.900 -0.552 0.000 1.152 245 Y CA 2.089 59.451 58.100 -1.230 0.000 1.136 245 Y CB -0.591 37.102 38.460 -1.279 0.000 0.975 245 Y HN 0.051 nan 8.280 nan 0.000 0.498 246 V N 1.231 120.882 119.914 -0.438 0.000 2.332 246 V HA -0.318 3.802 4.120 0.000 0.000 0.248 246 V C 2.613 178.527 176.094 -0.299 0.000 1.055 246 V CA 2.401 64.472 62.300 -0.382 0.000 1.038 246 V CB -0.757 30.961 31.823 -0.176 0.000 0.651 246 V HN 0.412 nan 8.190 nan 0.000 0.450 247 R N 0.057 120.434 120.500 -0.205 0.000 2.075 247 R HA -0.099 4.241 4.340 0.000 0.000 0.232 247 R C 2.269 178.518 176.300 -0.084 0.000 1.126 247 R CA 1.485 57.517 56.100 -0.113 0.000 0.963 247 R CB -0.409 29.851 30.300 -0.067 0.000 0.858 247 R HN 0.477 nan 8.270 nan 0.000 0.435 248 A N 0.181 122.956 122.820 -0.074 0.000 2.019 248 A HA -0.068 4.252 4.320 0.000 0.000 0.219 248 A C 2.151 179.745 177.584 0.017 0.000 1.164 248 A CA 1.314 53.380 52.037 0.048 0.000 0.644 248 A CB -0.255 18.905 19.000 0.266 0.000 0.805 248 A HN 0.231 nan 8.150 nan 0.000 0.449 249 V N -0.082 119.726 119.914 -0.176 0.000 2.379 249 V HA -0.197 3.924 4.120 0.000 0.000 0.245 249 V C 2.348 178.388 176.094 -0.091 0.000 1.044 249 V CA 2.148 64.360 62.300 -0.147 0.000 1.036 249 V CB -0.530 31.068 31.823 -0.376 0.000 0.664 249 V HN 0.520 nan 8.190 nan 0.000 0.453 250 K N 0.712 121.044 120.400 -0.112 0.000 2.217 250 K HA -0.134 4.187 4.320 0.000 0.000 0.202 250 K C 1.513 178.090 176.600 -0.037 0.000 1.051 250 K CA 1.474 57.718 56.287 -0.072 0.000 0.952 250 K CB -0.189 32.264 32.500 -0.078 0.000 0.736 250 K HN 0.670 nan 8.250 nan 0.000 0.453 251 D N -1.135 119.251 120.400 -0.023 0.000 2.349 251 D HA 0.041 4.681 4.640 0.000 0.000 0.214 251 D C 0.947 177.253 176.300 0.010 0.000 1.063 251 D CA 0.559 54.557 54.000 -0.003 0.000 0.847 251 D CB 0.456 41.260 40.800 0.005 0.000 0.933 251 D HN 0.200 nan 8.370 nan 0.000 0.513 252 G N 0.055 108.863 108.800 0.012 0.000 2.157 252 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 252 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 252 G C 0.964 175.887 174.900 0.038 0.000 0.979 252 G CA 0.650 45.760 45.100 0.017 0.000 0.650 252 G HN 0.718 nan 8.290 nan 0.000 0.529 253 S N -1.444 114.303 115.700 0.079 0.000 2.540 253 S HA 0.548 5.018 4.470 0.000 0.000 0.222 253 S C 0.467 175.195 174.600 0.214 0.000 1.008 253 S CA -0.177 58.091 58.200 0.112 0.000 0.939 253 S CB 0.374 63.643 63.200 0.115 0.000 0.865 253 S HN 0.698 nan 8.310 nan 0.000 0.499 254 F N 4.873 124.897 119.950 0.123 0.000 2.394 254 F HA 0.568 5.095 4.527 0.001 0.000 0.340 254 F C -2.489 173.360 175.800 0.082 0.000 1.105 254 F CA -2.190 55.898 58.000 0.148 0.000 1.124 254 F CB 1.209 40.371 39.000 0.271 0.000 1.145 254 F HN -0.030 nan 8.300 nan 0.000 0.505 255 P HA 0.269 nan 4.420 nan 0.000 0.278 255 P C -0.434 176.698 177.300 -0.280 0.000 1.238 255 P CA -0.261 62.127 63.100 -1.186 0.000 0.794 255 P CB 1.233 32.410 31.700 -0.872 0.000 0.955 256 G N 1.796 110.624 108.800 0.048 0.000 2.543 256 G HA2 0.338 4.299 3.960 0.000 0.000 0.290 256 G HA3 0.338 4.299 3.960 0.000 0.000 0.290 256 G C -1.801 173.057 174.900 -0.070 0.000 1.310 256 G CA -1.414 43.694 45.100 0.013 0.000 1.025 256 G HN 0.234 nan 8.290 nan 0.000 0.502 257 P HA -0.035 nan 4.420 nan 0.000 0.218 257 P C 1.288 178.512 177.300 -0.126 0.000 1.149 257 P CA 1.099 64.150 63.100 -0.082 0.000 0.817 257 P CB 0.205 31.868 31.700 -0.061 0.000 0.785 258 E N -1.295 118.754 120.200 -0.250 0.000 2.160 258 E HA -0.202 4.148 4.350 0.000 0.000 0.195 258 E C 1.232 177.667 176.600 -0.276 0.000 0.991 258 E CA 1.263 57.467 56.400 -0.326 0.000 0.810 258 E CB -1.143 28.242 29.700 -0.525 0.000 0.742 258 E HN 0.574 nan 8.360 nan 0.000 0.466 259 H N -0.756 118.323 119.070 0.016 0.000 2.526 259 H HA 0.331 4.887 4.556 0.000 0.000 0.274 259 H C 0.045 175.440 175.328 0.112 0.000 0.999 259 H CA -0.152 55.939 56.048 0.072 0.000 1.157 259 H CB 0.553 30.302 29.762 -0.022 0.000 1.407 259 H HN -0.086 nan 8.280 nan 0.000 0.568 260 S N 0.000 115.768 115.700 0.113 0.000 2.498 260 S HA 0.000 4.470 4.470 0.000 0.000 0.327 260 S CA 0.000 58.249 58.200 0.082 0.000 1.107 260 S CB 0.000 63.205 63.200 0.009 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517