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 2ip4_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVLVVGSGGR EHALLWKAAQ SPRVKRLYAA PGNAGXEALA ELVPWNGDVE DATA SEQUENCE ALADWALAEG IDLTLVGPEA PLVEGIADAF QARGLLLFGP TQKAAXIEGS DATA SEQUENCE KAFAKGLXER YGIPTARYRV FREPLEALAY LEEVGVPVVV KDSGLAAGKG DATA SEQUENCE VTVAFDLHQA KQAVANILNR AEGGEVVVEE YLEGEEATVL ALTDGETILP DATA SEQUENCE LLPSQDHKRL LDGDQGPXTG GXGAVAPYPX DEATLRRVEE EILGPLVRGL DATA SEQUENCE RAEGVVYRGV VYAGLXLTRE GPKVLEFNAR FGDPEAQALL PLLENDLVEL DATA SEQUENCE ALRVAEGRLA GTRLSWKEGA AACVVLAAPG YPESPRKGIP LHVPEPPEGV DATA SEQUENCE LVFHAGTRRE GGRLVSAGGR VLNVVGLGRD LKEALERAYA YIPQVGFPGA DATA SEQUENCE VYRRDIGRRA LAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.694 176.600 0.157 0.000 0.988 2 K CA 0.000 56.390 56.287 0.171 0.000 0.838 2 K CB 0.000 32.626 32.500 0.210 0.000 1.064 3 V N 3.011 123.045 119.914 0.200 0.000 2.628 3 V HA 0.527 4.645 4.120 -0.002 0.000 0.306 3 V C -0.895 175.355 176.094 0.260 0.000 1.045 3 V CA -0.967 61.431 62.300 0.164 0.000 0.905 3 V CB 1.759 33.636 31.823 0.090 0.000 0.997 3 V HN 0.602 nan 8.190 nan 0.000 0.436 4 L N 5.657 127.001 121.223 0.201 0.000 2.325 4 L HA 0.731 5.070 4.340 -0.002 0.000 0.281 4 L C -0.646 176.299 176.870 0.125 0.000 1.004 4 L CA 0.010 54.985 54.840 0.225 0.000 0.823 4 L CB 1.720 43.919 42.059 0.234 0.000 1.236 4 L HN 0.438 nan 8.230 nan 0.000 0.415 5 V N 5.796 125.783 119.914 0.122 0.000 2.435 5 V HA 0.513 4.632 4.120 -0.002 0.000 0.290 5 V C -0.301 175.824 176.094 0.053 0.000 1.030 5 V CA -0.690 61.661 62.300 0.085 0.000 0.881 5 V CB 1.754 33.635 31.823 0.095 0.000 0.983 5 V HN 0.534 nan 8.190 nan 0.000 0.445 6 V N 4.373 124.300 119.914 0.022 0.000 2.370 6 V HA 0.980 5.099 4.120 -0.002 0.000 0.283 6 V C 0.593 176.736 176.094 0.082 0.000 1.023 6 V CA 0.537 62.834 62.300 -0.004 0.000 0.857 6 V CB 0.755 32.506 31.823 -0.120 0.000 0.985 6 V HN 1.223 nan 8.190 nan 0.000 0.443 7 G N 3.510 112.385 108.800 0.125 0.000 2.341 7 G HA2 0.394 4.353 3.960 -0.002 0.000 0.293 7 G HA3 0.394 4.353 3.960 -0.002 0.000 0.293 7 G C -0.251 174.722 174.900 0.121 0.000 1.298 7 G CA 0.120 45.302 45.100 0.137 0.000 0.868 7 G HN 1.121 nan 8.290 nan 0.000 0.540 8 S N -1.532 114.230 115.700 0.102 0.000 2.993 8 S HA 0.610 5.079 4.470 -0.002 0.000 0.257 8 S C 0.769 175.413 174.600 0.073 0.000 0.997 8 S CA 0.890 59.139 58.200 0.082 0.000 1.191 8 S CB 0.526 63.772 63.200 0.076 0.000 1.143 8 S HN 1.908 nan 8.310 nan 0.000 0.655 9 G N 0.552 109.400 108.800 0.079 0.000 3.075 9 G HA2 0.588 4.547 3.960 -0.002 0.000 0.253 9 G HA3 0.588 4.547 3.960 -0.002 0.000 0.253 9 G C 0.871 175.824 174.900 0.088 0.000 1.353 9 G CA -0.181 44.966 45.100 0.079 0.000 1.051 9 G HN 0.298 nan 8.290 nan 0.000 0.553 10 G N -0.650 108.201 108.800 0.085 0.000 2.440 10 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 10 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 10 G C 1.691 176.524 174.900 -0.112 0.000 1.154 10 G CA 1.276 46.407 45.100 0.052 0.000 0.767 10 G HN 0.608 nan 8.290 nan 0.000 0.552 11 R N 0.762 121.241 120.500 -0.036 0.000 2.103 11 R HA -0.141 4.198 4.340 -0.002 0.000 0.242 11 R C 2.489 178.755 176.300 -0.057 0.000 1.142 11 R CA 1.961 58.033 56.100 -0.047 0.000 0.960 11 R CB -0.181 30.163 30.300 0.072 0.000 0.858 11 R HN 0.436 nan 8.270 nan 0.000 0.439 12 E N -0.290 119.917 120.200 0.012 0.000 2.046 12 E HA -0.228 4.121 4.350 -0.002 0.000 0.190 12 E C 1.941 178.559 176.600 0.030 0.000 0.982 12 E CA 1.225 57.652 56.400 0.046 0.000 0.800 12 E CB -0.992 28.756 29.700 0.080 0.000 0.756 12 E HN 0.505 nan 8.360 nan 0.000 0.449 13 H N 1.828 120.821 119.070 -0.128 0.000 2.387 13 H HA 0.037 4.592 4.556 -0.002 0.000 0.299 13 H C 1.892 176.996 175.328 -0.373 0.000 1.099 13 H CA 1.829 57.784 56.048 -0.156 0.000 1.315 13 H CB -0.359 29.350 29.762 -0.088 0.000 1.380 13 H HN 0.190 nan 8.280 nan 0.000 0.513 14 A N 0.658 122.989 122.820 -0.814 0.000 1.858 14 A HA -0.080 4.238 4.320 -0.002 0.000 0.216 14 A C 2.811 180.268 177.584 -0.211 0.000 1.190 14 A CA 1.438 52.798 52.037 -1.128 0.000 0.617 14 A CB -0.992 17.384 19.000 -1.041 0.000 0.827 14 A HN 0.445 nan 8.150 nan 0.000 0.443 15 L N -1.097 120.056 121.223 -0.116 0.000 2.042 15 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 15 L C 2.545 179.457 176.870 0.069 0.000 1.076 15 L CA 1.123 55.967 54.840 0.007 0.000 0.749 15 L CB -0.475 41.609 42.059 0.042 0.000 0.893 15 L HN 0.434 nan 8.230 nan 0.000 0.432 16 L N -0.770 120.512 121.223 0.097 0.000 2.083 16 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 16 L C 2.156 179.135 176.870 0.182 0.000 1.083 16 L CA 1.763 56.685 54.840 0.138 0.000 0.752 16 L CB -0.640 41.527 42.059 0.180 0.000 0.899 16 L HN 0.390 nan 8.230 nan 0.000 0.433 17 W N -0.107 121.192 121.300 -0.002 0.000 2.418 17 W HA -0.129 4.530 4.660 -0.001 0.000 0.292 17 W C 2.355 178.876 176.519 0.005 0.000 1.213 17 W CA 1.103 58.464 57.345 0.027 0.000 1.283 17 W CB -0.022 29.469 29.460 0.053 0.000 1.119 17 W HN -0.125 nan 8.180 nan 0.000 0.542 18 K N 0.928 121.350 120.400 0.036 0.000 2.103 18 K HA -0.017 4.301 4.320 -0.002 0.000 0.204 18 K C 2.111 178.564 176.600 -0.245 0.000 1.052 18 K CA 1.332 57.438 56.287 -0.301 0.000 0.945 18 K CB -0.829 31.677 32.500 0.008 0.000 0.722 18 K HN 0.233 nan 8.250 nan 0.000 0.443 19 A N 1.292 124.045 122.820 -0.111 0.000 1.865 19 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 19 A C 2.382 179.890 177.584 -0.128 0.000 1.191 19 A CA 2.496 54.477 52.037 -0.093 0.000 0.623 19 A CB -0.924 18.058 19.000 -0.030 0.000 0.826 19 A HN 0.344 nan 8.150 nan 0.000 0.444 20 A N -0.562 122.176 122.820 -0.136 0.000 1.915 20 A HA -0.337 3.982 4.320 -0.002 0.000 0.220 20 A C 2.026 179.497 177.584 -0.189 0.000 1.198 20 A CA 2.032 53.982 52.037 -0.146 0.000 0.647 20 A CB -0.878 18.035 19.000 -0.145 0.000 0.825 20 A HN 0.699 nan 8.150 nan 0.000 0.456 21 Q N -0.057 119.568 119.800 -0.291 0.000 2.376 21 Q HA -0.093 4.246 4.340 -0.002 0.000 0.211 21 Q C 1.044 176.937 176.000 -0.178 0.000 0.986 21 Q CA 0.732 56.372 55.803 -0.271 0.000 0.886 21 Q CB -0.325 28.193 28.738 -0.365 0.000 0.927 21 Q HN 0.571 nan 8.270 nan 0.000 0.457 22 S N 0.920 116.531 115.700 -0.150 0.000 2.548 22 S HA 0.098 4.566 4.470 -0.002 0.000 0.277 22 S C -1.529 173.019 174.600 -0.086 0.000 1.315 22 S CA -1.535 56.599 58.200 -0.109 0.000 1.050 22 S CB 0.919 64.062 63.200 -0.094 0.000 0.918 22 S HN 0.043 nan 8.310 nan 0.000 0.497 23 P HA 0.074 nan 4.420 nan 0.000 0.235 23 P C 0.717 177.990 177.300 -0.046 0.000 1.177 23 P CA 0.358 63.423 63.100 -0.057 0.000 0.785 23 P CB 0.199 31.868 31.700 -0.053 0.000 0.885 24 R N -0.175 120.298 120.500 -0.045 0.000 2.119 24 R HA 0.092 4.431 4.340 -0.002 0.000 0.222 24 R C 0.760 177.044 176.300 -0.027 0.000 1.088 24 R CA 0.329 56.409 56.100 -0.034 0.000 0.984 24 R CB -0.630 29.650 30.300 -0.033 0.000 0.884 24 R HN 0.031 nan 8.270 nan 0.000 0.447 25 V N 2.755 122.650 119.914 -0.033 0.000 2.529 25 V HA -0.045 4.074 4.120 -0.002 0.000 0.292 25 V C 1.293 177.372 176.094 -0.024 0.000 1.028 25 V CA 0.500 62.787 62.300 -0.023 0.000 1.074 25 V CB 1.270 33.074 31.823 -0.032 0.000 0.958 25 V HN 0.256 nan 8.190 nan 0.000 0.481 26 K N 4.093 124.487 120.400 -0.010 0.000 2.225 26 K HA 0.231 4.550 4.320 -0.002 0.000 0.204 26 K C 0.814 177.396 176.600 -0.029 0.000 1.047 26 K CA 0.051 56.328 56.287 -0.015 0.000 0.970 26 K CB 0.442 32.941 32.500 -0.001 0.000 0.939 26 K HN 0.503 nan 8.250 nan 0.000 0.472 27 R N 0.340 120.828 120.500 -0.020 0.000 2.750 27 R HA 0.525 4.863 4.340 -0.002 0.000 0.281 27 R C -1.434 174.788 176.300 -0.130 0.000 0.972 27 R CA -0.497 55.539 56.100 -0.108 0.000 0.912 27 R CB 1.630 31.857 30.300 -0.123 0.000 1.187 27 R HN 0.070 nan 8.270 nan 0.000 0.464 28 L N 2.782 123.832 121.223 -0.288 0.000 2.354 28 L HA 0.600 4.939 4.340 -0.002 0.000 0.269 28 L C -1.230 175.413 176.870 -0.378 0.000 1.005 28 L CA -0.887 53.852 54.840 -0.168 0.000 0.819 28 L CB 1.669 43.692 42.059 -0.060 0.000 1.311 28 L HN 0.572 nan 8.230 nan 0.000 0.423 29 Y N 0.807 121.174 120.300 0.113 0.000 2.373 29 Y HA 0.635 5.184 4.550 -0.002 0.000 0.336 29 Y C -0.002 175.950 175.900 0.087 0.000 0.979 29 Y CA -0.869 57.316 58.100 0.142 0.000 1.080 29 Y CB 2.074 40.723 38.460 0.314 0.000 1.190 29 Y HN 0.518 nan 8.280 nan 0.000 0.446 30 A N 2.361 125.279 122.820 0.164 0.000 2.256 30 A HA 0.835 5.154 4.320 -0.002 0.000 0.317 30 A C -0.546 177.064 177.584 0.044 0.000 1.318 30 A CA -0.503 51.588 52.037 0.090 0.000 0.894 30 A CB 0.002 19.032 19.000 0.051 0.000 1.165 30 A HN 0.829 nan 8.150 nan 0.000 0.525 31 A N 5.035 127.867 122.820 0.020 0.000 2.328 31 A HA 0.733 5.052 4.320 -0.002 0.000 0.318 31 A C -2.071 175.592 177.584 0.132 0.000 1.347 31 A CA -1.387 50.645 52.037 -0.008 0.000 0.842 31 A CB 0.906 19.778 19.000 -0.213 0.000 1.148 31 A HN 0.539 nan 8.150 nan 0.000 0.499 32 P HA 0.176 nan 4.420 nan 0.000 0.257 32 P C 1.030 178.368 177.300 0.063 0.000 1.241 32 P CA 1.073 64.242 63.100 0.116 0.000 0.816 32 P CB 0.467 32.247 31.700 0.133 0.000 1.150 33 G N 1.721 110.562 108.800 0.069 0.000 2.575 33 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.267 33 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.267 33 G C -0.476 174.439 174.900 0.025 0.000 1.264 33 G CA 0.311 45.434 45.100 0.039 0.000 0.935 33 G HN 0.764 nan 8.290 nan 0.000 0.568 34 N N -2.974 115.721 118.700 -0.007 0.000 3.227 34 N HA 0.703 5.441 4.740 -0.002 0.000 0.241 34 N C 0.955 176.448 175.510 -0.027 0.000 1.480 34 N CA 0.830 53.880 53.050 -0.000 0.000 0.886 34 N CB 0.666 39.171 38.487 0.030 0.000 1.406 34 N HN 1.792 nan 8.380 nan 0.000 0.514 35 A N -0.380 122.448 122.820 0.012 0.000 2.054 35 A HA 0.092 4.411 4.320 -0.002 0.000 0.223 35 A C 1.209 178.761 177.584 -0.052 0.000 1.169 35 A CA 1.854 53.899 52.037 0.014 0.000 0.655 35 A CB -1.657 17.382 19.000 0.064 0.000 0.812 35 A HN 0.897 nan 8.150 nan 0.000 0.462 39 A N 0.729 123.510 122.820 -0.065 0.000 2.251 39 A HA 0.274 4.592 4.320 -0.002 0.000 0.209 39 A C 1.602 179.193 177.584 0.012 0.000 1.187 39 A CA 0.470 52.495 52.037 -0.020 0.000 0.823 39 A CB -0.013 18.981 19.000 -0.010 0.000 0.846 39 A HN 0.135 nan 8.150 nan 0.000 0.486 40 L N -2.793 118.436 121.223 0.010 0.000 3.017 40 L HA 0.477 4.816 4.340 -0.002 0.000 0.265 40 L C 0.624 177.482 176.870 -0.019 0.000 1.128 40 L CA 0.473 55.331 54.840 0.029 0.000 0.984 40 L CB 0.535 42.662 42.059 0.113 0.000 1.464 40 L HN 0.281 nan 8.230 nan 0.000 0.556 41 A N -0.213 122.584 122.820 -0.038 0.000 2.593 41 A HA 0.650 4.969 4.320 -0.002 0.000 0.290 41 A C -1.441 176.100 177.584 -0.073 0.000 1.126 41 A CA -0.364 51.623 52.037 -0.082 0.000 0.695 41 A CB 1.632 20.612 19.000 -0.033 0.000 1.290 41 A HN -0.057 nan 8.150 nan 0.000 0.414 42 E N 0.484 120.619 120.200 -0.108 0.000 2.152 42 E HA 0.502 4.850 4.350 -0.002 0.000 0.285 42 E C -0.944 175.693 176.600 0.061 0.000 1.043 42 E CA -0.337 56.053 56.400 -0.016 0.000 0.839 42 E CB 0.381 30.087 29.700 0.009 0.000 1.069 42 E HN 0.424 nan 8.360 nan 0.000 0.399 43 L N 4.283 125.525 121.223 0.031 0.000 2.499 43 L HA 0.093 4.432 4.340 -0.002 0.000 0.273 43 L C -0.452 176.420 176.870 0.003 0.000 1.195 43 L CA 0.321 55.174 54.840 0.021 0.000 0.882 43 L CB 0.704 42.765 42.059 0.005 0.000 1.133 43 L HN 0.345 nan 8.230 nan 0.000 0.483 44 V N 6.269 126.151 119.914 -0.054 0.000 2.334 44 V HA 0.292 4.411 4.120 -0.002 0.000 0.281 44 V C -1.769 174.257 176.094 -0.112 0.000 1.016 44 V CA -1.226 60.950 62.300 -0.206 0.000 0.832 44 V CB 1.560 33.050 31.823 -0.554 0.000 0.999 44 V HN 0.687 nan 8.190 nan 0.000 0.439 45 P HA -0.054 nan 4.420 nan 0.000 0.237 45 P C -0.056 177.278 177.300 0.058 0.000 1.701 45 P CA -0.214 62.884 63.100 -0.004 0.000 0.955 45 P CB -0.119 31.570 31.700 -0.017 0.000 1.937 46 W N 3.765 124.979 121.300 -0.143 0.000 2.193 46 W HA -0.019 4.640 4.660 -0.001 0.000 0.338 46 W C 1.075 177.558 176.519 -0.060 0.000 1.310 46 W CA 0.041 57.318 57.345 -0.113 0.000 1.243 46 W CB 0.108 29.512 29.460 -0.093 0.000 1.165 46 W HN 0.212 nan 8.180 nan 0.000 0.566 47 N N 2.921 121.402 118.700 -0.366 0.000 2.236 47 N HA 0.130 4.869 4.740 -0.002 0.000 0.196 47 N C 1.130 176.156 175.510 -0.807 0.000 1.114 47 N CA 0.632 53.421 53.050 -0.434 0.000 0.859 47 N CB 0.317 38.684 38.487 -0.200 0.000 0.982 47 N HN 0.811 nan 8.380 nan 0.000 0.493 48 G N 0.092 107.742 108.800 -1.916 0.000 2.234 48 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.235 48 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.235 48 G C -0.396 173.986 174.900 -0.863 0.000 0.997 48 G CA 0.133 44.115 45.100 -1.864 0.000 0.623 48 G HN 0.562 nan 8.290 nan 0.000 0.514 49 D N 1.193 121.370 120.400 -0.371 0.000 2.401 49 D HA 0.354 4.993 4.640 -0.002 0.000 0.254 49 D C 1.759 178.393 176.300 0.557 0.000 1.192 49 D CA 0.483 54.553 54.000 0.116 0.000 0.885 49 D CB 1.374 42.245 40.800 0.118 0.000 1.147 49 D HN 0.086 nan 8.370 nan 0.000 0.478 50 V N 5.070 125.248 119.914 0.441 0.000 2.229 50 V HA -0.210 3.908 4.120 -0.002 0.000 0.243 50 V C 2.242 178.526 176.094 0.317 0.000 1.042 50 V CA 1.559 64.143 62.300 0.473 0.000 1.000 50 V CB -0.493 31.521 31.823 0.317 0.000 0.637 50 V HN 0.631 nan 8.190 nan 0.000 0.446 51 E N 0.488 120.807 120.200 0.198 0.000 2.209 51 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 51 E C 2.247 178.902 176.600 0.090 0.000 0.993 51 E CA 1.237 57.699 56.400 0.102 0.000 0.819 51 E CB -0.317 29.423 29.700 0.067 0.000 0.745 51 E HN 0.605 nan 8.360 nan 0.000 0.477 52 A N 1.857 124.779 122.820 0.170 0.000 1.858 52 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 52 A C 2.229 179.921 177.584 0.179 0.000 1.190 52 A CA 1.035 53.176 52.037 0.174 0.000 0.617 52 A CB -0.809 18.328 19.000 0.227 0.000 0.827 52 A HN 0.239 nan 8.150 nan 0.000 0.443 53 L N -0.634 120.728 121.223 0.231 0.000 2.013 53 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 53 L C 2.937 179.820 176.870 0.021 0.000 1.073 53 L CA 1.608 56.504 54.840 0.094 0.000 0.753 53 L CB -0.457 41.441 42.059 -0.267 0.000 0.890 53 L HN 0.455 nan 8.230 nan 0.000 0.432 54 A N -0.078 122.609 122.820 -0.222 0.000 1.859 54 A HA -0.341 3.978 4.320 -0.002 0.000 0.218 54 A C 1.899 179.212 177.584 -0.452 0.000 1.209 54 A CA 2.355 53.881 52.037 -0.853 0.000 0.639 54 A CB -1.091 17.544 19.000 -0.609 0.000 0.835 54 A HN 0.536 nan 8.150 nan 0.000 0.450 55 D N -1.605 118.675 120.400 -0.200 0.000 2.133 55 D HA -0.219 4.419 4.640 -0.002 0.000 0.192 55 D C 1.541 177.784 176.300 -0.095 0.000 1.001 55 D CA 1.657 55.583 54.000 -0.124 0.000 0.844 55 D CB -0.572 40.207 40.800 -0.035 0.000 0.944 55 D HN 0.778 nan 8.370 nan 0.000 0.447 56 W N 1.975 123.183 121.300 -0.153 0.000 2.333 56 W HA -0.216 4.443 4.660 -0.001 0.000 0.316 56 W C 2.424 178.838 176.519 -0.175 0.000 1.215 56 W CA 2.644 59.912 57.345 -0.128 0.000 1.278 56 W CB -0.576 28.829 29.460 -0.093 0.000 1.154 56 W HN -0.024 nan 8.180 nan 0.000 0.486 57 A N 1.014 123.586 122.820 -0.415 0.000 1.908 57 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 57 A C 2.230 179.449 177.584 -0.608 0.000 1.181 57 A CA 1.829 53.425 52.037 -0.735 0.000 0.627 57 A CB -1.285 17.567 19.000 -0.247 0.000 0.818 57 A HN 0.531 nan 8.150 nan 0.000 0.445 58 L N -0.671 120.290 121.223 -0.436 0.000 1.970 58 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 58 L C 2.936 179.609 176.870 -0.328 0.000 1.071 58 L CA 2.019 56.665 54.840 -0.323 0.000 0.751 58 L CB -0.774 41.135 42.059 -0.251 0.000 0.889 58 L HN 0.449 nan 8.230 nan 0.000 0.432 59 A N -0.278 122.340 122.820 -0.337 0.000 1.892 59 A HA -0.309 4.010 4.320 -0.002 0.000 0.218 59 A C 2.046 179.402 177.584 -0.380 0.000 1.188 59 A CA 2.082 53.944 52.037 -0.293 0.000 0.631 59 A CB -0.702 18.163 19.000 -0.226 0.000 0.822 59 A HN 0.557 nan 8.150 nan 0.000 0.447 60 E N -0.789 119.008 120.200 -0.671 0.000 2.268 60 E HA 0.111 4.460 4.350 -0.002 0.000 0.195 60 E C 1.099 177.413 176.600 -0.477 0.000 0.995 60 E CA 1.025 57.005 56.400 -0.701 0.000 0.836 60 E CB -0.477 28.392 29.700 -1.385 0.000 0.763 60 E HN 1.012 nan 8.360 nan 0.000 0.491 61 G N 0.385 108.935 108.800 -0.417 0.000 2.203 61 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.231 61 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.231 61 G C -0.061 174.699 174.900 -0.234 0.000 1.058 61 G CA 0.090 45.035 45.100 -0.258 0.000 0.781 61 G HN 0.166 nan 8.290 nan 0.000 0.496 62 I N 0.728 121.108 120.570 -0.317 0.000 2.588 62 I HA 0.190 4.359 4.170 -0.002 0.000 0.283 62 I C 0.844 176.918 176.117 -0.071 0.000 1.119 62 I CA -0.172 61.009 61.300 -0.199 0.000 1.419 62 I CB 0.777 38.648 38.000 -0.215 0.000 1.394 62 I HN 0.141 nan 8.210 nan 0.000 0.562 63 D N 4.071 124.465 120.400 -0.011 0.000 2.380 63 D HA 0.145 4.783 4.640 -0.002 0.000 0.212 63 D C 0.119 176.440 176.300 0.034 0.000 1.021 63 D CA 0.552 54.557 54.000 0.008 0.000 0.884 63 D CB 1.099 41.903 40.800 0.006 0.000 1.001 63 D HN 0.225 nan 8.370 nan 0.000 0.506 64 L N 0.522 121.775 121.223 0.051 0.000 2.526 64 L HA 0.342 4.680 4.340 -0.002 0.000 0.263 64 L C -1.546 175.363 176.870 0.064 0.000 0.943 64 L CA -0.112 54.761 54.840 0.055 0.000 0.859 64 L CB 2.338 44.417 42.059 0.035 0.000 1.313 64 L HN -0.322 nan 8.230 nan 0.000 0.406 65 T N 5.890 120.468 114.554 0.040 0.000 2.792 65 T HA 0.648 4.997 4.350 -0.002 0.000 0.280 65 T C -0.562 174.141 174.700 0.004 0.000 0.990 65 T CA -0.284 61.807 62.100 -0.014 0.000 0.960 65 T CB 0.944 69.690 68.868 -0.204 0.000 0.939 65 T HN 0.470 nan 8.240 nan 0.000 0.439 66 L N 3.501 124.758 121.223 0.056 0.000 2.280 66 L HA 0.565 4.904 4.340 -0.002 0.000 0.287 66 L C -0.268 176.671 176.870 0.115 0.000 1.023 66 L CA -1.099 53.843 54.840 0.170 0.000 0.819 66 L CB 1.320 43.471 42.059 0.153 0.000 1.212 66 L HN 0.311 nan 8.230 nan 0.000 0.420 67 V N 2.927 122.902 119.914 0.102 0.000 2.432 67 V HA 0.319 4.438 4.120 -0.002 0.000 0.275 67 V C 0.974 177.131 176.094 0.106 0.000 1.043 67 V CA 0.031 62.343 62.300 0.020 0.000 0.925 67 V CB 1.154 32.923 31.823 -0.089 0.000 0.985 67 V HN 0.984 nan 8.190 nan 0.000 0.466 68 G N 6.319 115.188 108.800 0.116 0.000 2.664 68 G HA2 0.148 4.107 3.960 -0.002 0.000 0.216 68 G HA3 0.148 4.107 3.960 -0.002 0.000 0.216 68 G C -1.556 173.420 174.900 0.127 0.000 1.243 68 G CA 0.200 45.398 45.100 0.163 0.000 0.859 68 G HN 0.632 nan 8.290 nan 0.000 0.574 69 P HA 0.097 nan 4.420 nan 0.000 0.272 69 P C 0.167 177.503 177.300 0.060 0.000 1.254 69 P CA 0.156 63.310 63.100 0.089 0.000 0.795 69 P CB 1.702 33.464 31.700 0.103 0.000 1.022 70 E N 0.409 120.635 120.200 0.044 0.000 2.060 70 E HA -0.067 4.282 4.350 -0.002 0.000 0.189 70 E C 2.103 178.718 176.600 0.026 0.000 0.974 70 E CA 0.797 57.210 56.400 0.022 0.000 0.808 70 E CB -0.584 29.122 29.700 0.010 0.000 0.768 70 E HN 0.428 nan 8.360 nan 0.000 0.453 71 A N 1.713 124.556 122.820 0.039 0.000 1.940 71 A HA -0.183 4.136 4.320 -0.002 0.000 0.221 71 A C -0.305 177.318 177.584 0.065 0.000 1.190 71 A CA 1.955 54.018 52.037 0.043 0.000 0.647 71 A CB -1.729 17.295 19.000 0.040 0.000 0.821 71 A HN 0.319 nan 8.150 nan 0.000 0.457 72 P HA -0.131 nan 4.420 nan 0.000 0.218 72 P C 1.356 178.692 177.300 0.061 0.000 1.148 72 P CA 0.935 64.123 63.100 0.148 0.000 0.822 72 P CB -0.118 31.695 31.700 0.189 0.000 0.784 73 L N -1.017 120.210 121.223 0.007 0.000 2.072 73 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 73 L C 2.372 179.224 176.870 -0.029 0.000 1.079 73 L CA 1.201 56.014 54.840 -0.046 0.000 0.752 73 L CB -1.324 40.681 42.059 -0.091 0.000 0.906 73 L HN -0.062 nan 8.230 nan 0.000 0.436 74 V N -3.123 116.787 119.914 -0.008 0.000 2.970 74 V HA -0.121 3.998 4.120 -0.002 0.000 0.260 74 V C 1.646 177.745 176.094 0.009 0.000 1.100 74 V CA 1.287 63.585 62.300 -0.004 0.000 1.122 74 V CB -0.569 31.257 31.823 0.005 0.000 0.721 74 V HN 0.421 nan 8.190 nan 0.000 0.483 75 E N 0.833 121.050 120.200 0.028 0.000 2.465 75 E HA 0.329 4.678 4.350 -0.002 0.000 0.191 75 E C 1.517 178.150 176.600 0.055 0.000 1.053 75 E CA 0.401 56.829 56.400 0.046 0.000 0.869 75 E CB 0.045 29.787 29.700 0.069 0.000 0.977 75 E HN 0.844 nan 8.360 nan 0.000 0.483 76 G N 1.571 110.391 108.800 0.033 0.000 2.160 76 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.244 76 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.244 76 G C 0.704 175.643 174.900 0.065 0.000 1.022 76 G CA 0.382 45.502 45.100 0.032 0.000 0.741 76 G HN 0.440 nan 8.290 nan 0.000 0.508 77 I N -0.021 120.591 120.570 0.069 0.000 2.163 77 I HA -0.107 4.062 4.170 -0.002 0.000 0.243 77 I C 2.892 179.053 176.117 0.074 0.000 1.085 77 I CA 2.444 63.804 61.300 0.099 0.000 1.347 77 I CB -0.231 37.765 38.000 -0.007 0.000 1.044 77 I HN 0.436 nan 8.210 nan 0.000 0.408 78 A N 0.440 123.235 122.820 -0.042 0.000 1.865 78 A HA -0.318 4.001 4.320 -0.002 0.000 0.217 78 A C 1.829 179.443 177.584 0.051 0.000 1.191 78 A CA 2.472 54.479 52.037 -0.051 0.000 0.623 78 A CB -1.094 17.833 19.000 -0.121 0.000 0.826 78 A HN 0.518 nan 8.150 nan 0.000 0.444 79 D N 0.003 120.421 120.400 0.030 0.000 2.133 79 D HA -0.119 4.519 4.640 -0.002 0.000 0.192 79 D C 2.177 178.526 176.300 0.081 0.000 1.001 79 D CA 1.974 55.997 54.000 0.039 0.000 0.844 79 D CB -0.302 40.510 40.800 0.021 0.000 0.944 79 D HN 0.475 nan 8.370 nan 0.000 0.447 80 A N -0.345 122.553 122.820 0.130 0.000 1.933 80 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 80 A C 1.942 179.601 177.584 0.125 0.000 1.175 80 A CA 0.979 53.093 52.037 0.128 0.000 0.628 80 A CB -0.847 18.252 19.000 0.165 0.000 0.814 80 A HN 0.147 nan 8.150 nan 0.000 0.444 81 F N 0.233 120.173 119.950 -0.017 0.000 2.113 81 F HA -0.157 4.369 4.527 -0.002 0.000 0.297 81 F C 2.740 178.523 175.800 -0.028 0.000 1.103 81 F CA 1.768 59.753 58.000 -0.026 0.000 1.248 81 F CB -0.733 38.248 39.000 -0.032 0.000 0.999 81 F HN 0.291 nan 8.300 nan 0.000 0.475 82 Q N -0.202 119.695 119.800 0.160 0.000 2.112 82 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 82 Q C 2.454 178.471 176.000 0.027 0.000 0.987 82 Q CA 1.598 57.443 55.803 0.071 0.000 0.858 82 Q CB -0.597 28.167 28.738 0.043 0.000 0.905 82 Q HN 0.441 nan 8.270 nan 0.000 0.420 83 A N 0.951 123.783 122.820 0.019 0.000 1.978 83 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 83 A C 1.909 179.473 177.584 -0.033 0.000 1.170 83 A CA 1.494 53.527 52.037 -0.007 0.000 0.636 83 A CB -0.237 18.759 19.000 -0.006 0.000 0.810 83 A HN 0.112 nan 8.150 nan 0.000 0.448 84 R N -1.484 118.979 120.500 -0.061 0.000 2.310 84 R HA 0.256 4.595 4.340 -0.002 0.000 0.202 84 R C 1.170 177.426 176.300 -0.074 0.000 0.933 84 R CA 0.727 56.767 56.100 -0.101 0.000 1.054 84 R CB -0.256 29.921 30.300 -0.205 0.000 0.985 84 R HN 0.789 nan 8.270 nan 0.000 0.489 85 G N 0.339 109.119 108.800 -0.033 0.000 2.182 85 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.248 85 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.248 85 G C -0.267 174.632 174.900 -0.002 0.000 1.042 85 G CA -0.111 44.978 45.100 -0.017 0.000 0.775 85 G HN 0.169 nan 8.290 nan 0.000 0.501 86 L N -0.527 120.717 121.223 0.036 0.000 2.334 86 L HA 0.610 4.948 4.340 -0.002 0.000 0.272 86 L C 0.863 177.815 176.870 0.137 0.000 1.020 86 L CA -1.140 53.757 54.840 0.094 0.000 0.812 86 L CB 1.779 43.932 42.059 0.158 0.000 1.264 86 L HN 0.006 nan 8.230 nan 0.000 0.439 87 L N 4.084 125.371 121.223 0.107 0.000 2.283 87 L HA 0.277 4.616 4.340 -0.002 0.000 0.287 87 L C -0.654 176.263 176.870 0.077 0.000 1.073 87 L CA -0.164 54.724 54.840 0.080 0.000 0.822 87 L CB 0.895 42.988 42.059 0.056 0.000 1.186 87 L HN 0.308 nan 8.230 nan 0.000 0.436 88 L N 5.802 127.046 121.223 0.035 0.000 2.349 88 L HA 0.370 4.709 4.340 -0.002 0.000 0.278 88 L C -0.892 175.972 176.870 -0.010 0.000 0.996 88 L CA -0.415 54.384 54.840 -0.068 0.000 0.825 88 L CB 1.482 43.409 42.059 -0.220 0.000 1.243 88 L HN 0.343 nan 8.230 nan 0.000 0.412 89 F N 5.610 125.491 119.950 -0.115 0.000 2.462 89 F HA 0.611 5.137 4.527 -0.002 0.000 0.360 89 F C 0.458 176.179 175.800 -0.131 0.000 1.134 89 F CA 0.272 58.218 58.000 -0.090 0.000 1.148 89 F CB 0.123 39.097 39.000 -0.043 0.000 1.147 89 F HN 0.638 nan 8.300 nan 0.000 0.550 90 G N 6.534 114.971 108.800 -0.606 0.000 2.343 90 G HA2 0.215 4.174 3.960 -0.002 0.000 0.298 90 G HA3 0.215 4.174 3.960 -0.002 0.000 0.298 90 G C -3.462 171.138 174.900 -0.500 0.000 1.644 90 G CA -1.165 43.558 45.100 -0.629 0.000 0.958 90 G HN 0.431 nan 8.290 nan 0.000 0.702 91 P HA 0.320 nan 4.420 nan 0.000 0.272 91 P C 0.686 177.764 177.300 -0.369 0.000 1.230 91 P CA 0.117 62.833 63.100 -0.640 0.000 0.788 91 P CB 0.713 31.726 31.700 -1.145 0.000 0.949 92 T N -2.165 112.220 114.554 -0.282 0.000 2.882 92 T HA 0.078 4.427 4.350 -0.002 0.000 0.287 92 T C 1.390 176.008 174.700 -0.136 0.000 1.014 92 T CA -0.434 61.568 62.100 -0.164 0.000 1.049 92 T CB 0.743 69.544 68.868 -0.112 0.000 1.001 92 T HN 0.512 nan 8.240 nan 0.000 0.525 93 Q N 0.906 120.656 119.800 -0.082 0.000 2.012 93 Q HA -0.316 4.023 4.340 -0.002 0.000 0.211 93 Q C 2.252 178.216 176.000 -0.060 0.000 1.009 93 Q CA 2.393 58.163 55.803 -0.056 0.000 0.866 93 Q CB -0.274 28.449 28.738 -0.026 0.000 0.945 93 Q HN 0.831 nan 8.270 nan 0.000 0.414 94 K N -0.655 119.710 120.400 -0.058 0.000 2.074 94 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 94 K C 1.922 178.474 176.600 -0.079 0.000 1.048 94 K CA 1.406 57.656 56.287 -0.061 0.000 0.926 94 K CB -0.285 32.181 32.500 -0.056 0.000 0.713 94 K HN 0.347 nan 8.250 nan 0.000 0.444 95 A N 1.111 123.877 122.820 -0.090 0.000 1.873 95 A HA 0.068 4.387 4.320 -0.002 0.000 0.215 95 A C 1.401 178.979 177.584 -0.011 0.000 1.186 95 A CA 1.269 53.266 52.037 -0.067 0.000 0.616 95 A CB -0.875 18.051 19.000 -0.123 0.000 0.823 95 A HN 0.507 nan 8.150 nan 0.000 0.442 99 E N 1.979 122.091 120.200 -0.146 0.000 2.267 99 E HA -0.138 4.211 4.350 -0.002 0.000 0.197 99 E C 1.589 178.264 176.600 0.124 0.000 0.998 99 E CA 1.719 58.103 56.400 -0.028 0.000 0.830 99 E CB 0.149 29.858 29.700 0.014 0.000 0.751 99 E HN 0.583 nan 8.360 nan 0.000 0.491 100 G N 0.544 109.418 108.800 0.124 0.000 3.159 100 G HA2 0.003 3.962 3.960 -0.002 0.000 0.232 100 G HA3 0.003 3.962 3.960 -0.002 0.000 0.232 100 G C 0.468 175.460 174.900 0.153 0.000 1.116 100 G CA 0.354 45.549 45.100 0.159 0.000 0.767 100 G HN 0.241 nan 8.290 nan 0.000 0.547 101 S N -0.334 115.461 115.700 0.158 0.000 2.592 101 S HA 0.367 4.836 4.470 -0.002 0.000 0.271 101 S C 1.140 175.857 174.600 0.196 0.000 1.326 101 S CA -0.429 57.861 58.200 0.149 0.000 1.024 101 S CB 2.141 65.419 63.200 0.130 0.000 0.921 101 S HN -0.055 nan 8.310 nan 0.000 0.527 102 K N 1.252 121.742 120.400 0.151 0.000 2.167 102 K HA 0.051 4.369 4.320 -0.002 0.000 0.203 102 K C 2.359 179.086 176.600 0.213 0.000 1.052 102 K CA 1.169 57.550 56.287 0.157 0.000 0.956 102 K CB -1.078 31.484 32.500 0.104 0.000 0.735 102 K HN 0.808 nan 8.250 nan 0.000 0.451 103 A N 1.055 123.990 122.820 0.192 0.000 1.873 103 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 103 A C 2.081 179.794 177.584 0.216 0.000 1.193 103 A CA 1.682 53.825 52.037 0.176 0.000 0.629 103 A CB -0.842 18.244 19.000 0.142 0.000 0.826 103 A HN 0.338 nan 8.150 nan 0.000 0.447 104 F N 0.866 120.860 119.950 0.074 0.000 2.075 104 F HA -0.024 4.502 4.527 -0.002 0.000 0.297 104 F C 2.614 178.467 175.800 0.088 0.000 1.113 104 F CA 1.038 59.073 58.000 0.058 0.000 1.218 104 F CB -0.890 38.126 39.000 0.026 0.000 0.984 104 F HN 0.262 nan 8.300 nan 0.000 0.472 105 A N 0.746 123.629 122.820 0.105 0.000 2.009 105 A HA -0.307 4.012 4.320 -0.002 0.000 0.222 105 A C 2.400 179.999 177.584 0.025 0.000 1.175 105 A CA 2.203 54.281 52.037 0.068 0.000 0.651 105 A CB -0.942 18.183 19.000 0.209 0.000 0.815 105 A HN 0.456 nan 8.150 nan 0.000 0.459 106 K N -0.372 120.075 120.400 0.078 0.000 1.991 106 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 106 K C 2.110 178.708 176.600 -0.003 0.000 1.045 106 K CA 1.697 58.023 56.287 0.065 0.000 0.937 106 K CB -1.032 31.509 32.500 0.067 0.000 0.720 106 K HN 0.331 nan 8.250 nan 0.000 0.438 107 G N 2.354 111.143 108.800 -0.017 0.000 2.499 107 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.221 107 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.221 107 G C 1.215 176.102 174.900 -0.022 0.000 1.109 107 G CA 0.543 45.640 45.100 -0.006 0.000 0.749 107 G HN 0.205 nan 8.290 nan 0.000 0.568 111 R N -1.063 119.454 120.500 0.028 0.000 2.419 111 R HA 0.292 4.631 4.340 -0.002 0.000 0.235 111 R C 0.664 176.723 176.300 -0.401 0.000 0.899 111 R CA 0.283 56.302 56.100 -0.134 0.000 1.048 111 R CB 0.791 31.044 30.300 -0.079 0.000 1.182 111 R HN 0.001 nan 8.270 nan 0.000 0.544 112 Y N -1.415 118.862 120.300 -0.040 0.000 2.666 112 Y HA 0.272 4.821 4.550 -0.002 0.000 0.260 112 Y C 1.243 177.131 175.900 -0.020 0.000 1.089 112 Y CA 0.053 58.134 58.100 -0.030 0.000 1.246 112 Y CB 1.684 40.117 38.460 -0.045 0.000 1.353 112 Y HN 0.124 nan 8.280 nan 0.000 0.558 113 G N 1.447 110.307 108.800 0.100 0.000 2.179 113 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 113 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 113 G C 0.097 175.040 174.900 0.071 0.000 1.010 113 G CA 0.100 45.238 45.100 0.062 0.000 0.736 113 G HN 0.208 nan 8.290 nan 0.000 0.513 114 I N 1.810 122.434 120.570 0.091 0.000 2.919 114 I HA 0.025 4.194 4.170 -0.002 0.000 0.299 114 I C -1.214 174.933 176.117 0.050 0.000 1.221 114 I CA -1.233 60.110 61.300 0.072 0.000 1.424 114 I CB -0.252 37.790 38.000 0.069 0.000 1.358 114 I HN 0.073 nan 8.210 nan 0.000 0.551 115 P HA 0.121 nan 4.420 nan 0.000 0.274 115 P C -0.277 177.024 177.300 0.003 0.000 1.291 115 P CA -0.014 63.099 63.100 0.020 0.000 0.815 115 P CB 0.258 31.965 31.700 0.013 0.000 0.897 116 T N -0.274 114.289 114.554 0.015 0.000 2.883 116 T HA 0.653 5.002 4.350 -0.002 0.000 0.296 116 T C -0.210 174.511 174.700 0.035 0.000 1.117 116 T CA -1.030 61.072 62.100 0.003 0.000 1.006 116 T CB 1.306 70.184 68.868 0.017 0.000 1.191 116 T HN 0.282 nan 8.240 nan 0.000 0.508 117 A N 1.824 124.656 122.820 0.021 0.000 2.561 117 A HA 0.290 4.608 4.320 -0.002 0.000 0.251 117 A C 0.753 178.437 177.584 0.166 0.000 1.062 117 A CA -0.090 51.979 52.037 0.053 0.000 0.761 117 A CB -0.479 18.524 19.000 0.005 0.000 0.986 117 A HN 0.877 nan 8.150 nan 0.000 0.510 118 R N 2.831 123.423 120.500 0.153 0.000 2.345 118 R HA 0.342 4.680 4.340 -0.002 0.000 0.331 118 R C -0.723 175.770 176.300 0.322 0.000 1.067 118 R CA 0.122 56.343 56.100 0.202 0.000 0.962 118 R CB -0.090 30.299 30.300 0.148 0.000 0.987 118 R HN 0.806 nan 8.270 nan 0.000 0.451 119 Y N 1.617 122.018 120.300 0.168 0.000 2.698 119 Y HA 0.724 5.272 4.550 -0.002 0.000 0.332 119 Y C -1.188 174.837 175.900 0.209 0.000 1.119 119 Y CA -1.488 56.758 58.100 0.243 0.000 1.109 119 Y CB 1.426 39.972 38.460 0.144 0.000 1.308 119 Y HN 0.463 nan 8.280 nan 0.000 0.499 120 R N 0.508 120.989 120.500 -0.032 0.000 2.712 120 R HA 0.637 4.976 4.340 -0.002 0.000 0.272 120 R C -2.142 174.014 176.300 -0.240 0.000 1.032 120 R CA -1.015 54.799 56.100 -0.476 0.000 0.874 120 R CB 2.372 32.170 30.300 -0.836 0.000 1.256 120 R HN 0.732 nan 8.270 nan 0.000 0.468 121 V N 1.760 121.359 119.914 -0.526 0.000 2.864 121 V HA 0.829 4.947 4.120 -0.002 0.000 0.314 121 V C -1.588 174.090 176.094 -0.692 0.000 1.073 121 V CA -0.403 61.719 62.300 -0.297 0.000 0.956 121 V CB 1.723 33.483 31.823 -0.105 0.000 1.023 121 V HN 0.623 nan 8.190 nan 0.000 0.435 122 F N 3.812 123.768 119.950 0.011 0.000 2.662 122 F HA 0.676 5.202 4.527 -0.002 0.000 0.312 122 F C 0.794 176.602 175.800 0.013 0.000 1.113 122 F CA -0.815 57.185 58.000 0.001 0.000 0.951 122 F CB 2.217 41.226 39.000 0.014 0.000 1.344 122 F HN 0.332 nan 8.300 nan 0.000 0.462 123 R N -0.652 119.978 120.500 0.217 0.000 2.492 123 R HA 0.198 4.537 4.340 -0.002 0.000 0.219 123 R C -0.640 175.722 176.300 0.103 0.000 0.886 123 R CA -0.010 56.163 56.100 0.121 0.000 1.003 123 R CB 0.882 31.225 30.300 0.072 0.000 1.345 123 R HN 0.443 nan 8.270 nan 0.000 0.631 124 E N 2.002 122.277 120.200 0.124 0.000 2.166 124 E HA 0.185 4.533 4.350 -0.002 0.000 0.275 124 E C -1.898 174.725 176.600 0.039 0.000 0.941 124 E CA -2.056 54.388 56.400 0.072 0.000 0.784 124 E CB 2.080 31.820 29.700 0.066 0.000 1.115 124 E HN -0.077 nan 8.360 nan 0.000 0.399 125 P HA -0.184 nan 4.420 nan 0.000 0.212 125 P C 1.544 178.788 177.300 -0.093 0.000 1.178 125 P CA 1.143 64.211 63.100 -0.055 0.000 0.915 125 P CB 0.288 31.968 31.700 -0.034 0.000 0.788 126 L N -0.749 120.443 121.223 -0.053 0.000 2.211 126 L HA -0.214 4.125 4.340 -0.002 0.000 0.216 126 L C 2.823 179.645 176.870 -0.080 0.000 1.092 126 L CA 1.553 56.362 54.840 -0.052 0.000 0.767 126 L CB -0.874 41.173 42.059 -0.020 0.000 0.894 126 L HN 0.071 nan 8.230 nan 0.000 0.437 127 E N 0.236 120.382 120.200 -0.090 0.000 2.008 127 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 127 E C 2.251 178.515 176.600 -0.560 0.000 0.986 127 E CA 1.350 57.684 56.400 -0.111 0.000 0.807 127 E CB -0.212 29.593 29.700 0.176 0.000 0.766 127 E HN 0.430 nan 8.360 nan 0.000 0.450 128 A N 0.954 123.144 122.820 -1.049 0.000 2.234 128 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 128 A C 2.176 179.474 177.584 -0.478 0.000 1.167 128 A CA 0.834 52.076 52.037 -1.325 0.000 0.698 128 A CB -0.524 17.986 19.000 -0.817 0.000 0.779 128 A HN 0.153 nan 8.150 nan 0.000 0.475 129 L N -1.966 119.086 121.223 -0.286 0.000 2.354 129 L HA 0.060 4.399 4.340 -0.002 0.000 0.212 129 L C 2.683 179.505 176.870 -0.080 0.000 1.091 129 L CA 0.776 55.532 54.840 -0.140 0.000 0.828 129 L CB -0.270 41.731 42.059 -0.097 0.000 0.973 129 L HN 0.355 nan 8.230 nan 0.000 0.461 130 A N -1.343 121.438 122.820 -0.066 0.000 2.208 130 A HA -0.133 4.186 4.320 -0.002 0.000 0.209 130 A C 1.981 179.622 177.584 0.095 0.000 1.161 130 A CA 0.421 52.464 52.037 0.010 0.000 0.782 130 A CB -0.433 18.580 19.000 0.021 0.000 0.816 130 A HN 0.491 nan 8.150 nan 0.000 0.477 131 Y N -0.230 120.013 120.300 -0.096 0.000 2.347 131 Y HA 0.050 4.599 4.550 -0.002 0.000 0.294 131 Y C 1.834 177.737 175.900 0.007 0.000 1.117 131 Y CA 0.660 58.761 58.100 0.002 0.000 1.184 131 Y CB 0.028 38.520 38.460 0.053 0.000 1.047 131 Y HN 0.209 nan 8.280 nan 0.000 0.546 132 L N 0.354 121.520 121.223 -0.094 0.000 1.994 132 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 132 L C 2.328 179.138 176.870 -0.101 0.000 1.071 132 L CA 1.822 56.569 54.840 -0.155 0.000 0.745 132 L CB -0.585 41.417 42.059 -0.095 0.000 0.892 132 L HN 0.202 nan 8.230 nan 0.000 0.431 133 E N 0.173 120.347 120.200 -0.043 0.000 2.219 133 E HA -0.274 4.075 4.350 -0.002 0.000 0.198 133 E C 1.876 178.469 176.600 -0.013 0.000 0.998 133 E CA 1.266 57.655 56.400 -0.018 0.000 0.818 133 E CB 0.112 29.812 29.700 0.001 0.000 0.741 133 E HN 0.340 nan 8.360 nan 0.000 0.477 134 E N -0.842 119.350 120.200 -0.013 0.000 2.021 134 E HA -0.105 4.244 4.350 -0.002 0.000 0.189 134 E C 2.062 178.638 176.600 -0.041 0.000 0.980 134 E CA 1.608 58.015 56.400 0.011 0.000 0.803 134 E CB -0.153 29.615 29.700 0.114 0.000 0.766 134 E HN 0.232 nan 8.360 nan 0.000 0.449 135 V N -2.515 117.305 119.914 -0.157 0.000 2.244 135 V HA 0.226 4.345 4.120 -0.002 0.000 0.244 135 V C 1.413 177.470 176.094 -0.061 0.000 1.042 135 V CA 1.411 63.627 62.300 -0.139 0.000 1.006 135 V CB -1.222 30.439 31.823 -0.270 0.000 0.641 135 V HN 0.426 nan 8.190 nan 0.000 0.446 136 G N -0.423 108.337 108.800 -0.066 0.000 2.342 136 G HA2 0.277 4.236 3.960 -0.002 0.000 0.220 136 G HA3 0.277 4.236 3.960 -0.002 0.000 0.220 136 G C -0.642 174.255 174.900 -0.006 0.000 1.243 136 G CA 0.227 45.315 45.100 -0.020 0.000 1.083 136 G HN 1.842 nan 8.290 nan 0.000 0.500 137 V N -2.620 117.309 119.914 0.024 0.000 2.888 137 V HA 0.851 4.969 4.120 -0.002 0.000 0.309 137 V C -2.202 173.934 176.094 0.070 0.000 1.114 137 V CA -1.571 60.754 62.300 0.041 0.000 0.940 137 V CB 1.091 32.940 31.823 0.043 0.000 1.021 137 V HN 0.881 nan 8.190 nan 0.000 0.426 138 P HA 0.510 nan 4.420 nan 0.000 0.270 138 P C -0.865 176.452 177.300 0.027 0.000 1.227 138 P CA -0.105 63.004 63.100 0.013 0.000 0.788 138 P CB 0.861 32.427 31.700 -0.223 0.000 0.926 139 V N 0.897 120.793 119.914 -0.030 0.000 3.000 139 V HA 0.323 4.442 4.120 -0.002 0.000 0.300 139 V C -1.277 174.803 176.094 -0.024 0.000 1.251 139 V CA -0.729 61.577 62.300 0.009 0.000 0.972 139 V CB 2.438 34.244 31.823 -0.028 0.000 1.065 139 V HN 0.207 nan 8.190 nan 0.000 0.431 140 V N 6.282 126.217 119.914 0.035 0.000 2.407 140 V HA 0.523 4.642 4.120 -0.002 0.000 0.278 140 V C -0.183 175.927 176.094 0.026 0.000 1.037 140 V CA -0.418 61.893 62.300 0.018 0.000 0.900 140 V CB 1.629 33.491 31.823 0.064 0.000 0.983 140 V HN 0.651 nan 8.190 nan 0.000 0.459 141 V N 5.841 125.752 119.914 -0.004 0.000 2.304 141 V HA 0.382 4.501 4.120 -0.002 0.000 0.278 141 V C 0.061 176.164 176.094 0.015 0.000 1.018 141 V CA -0.643 61.668 62.300 0.018 0.000 0.814 141 V CB 1.313 33.130 31.823 -0.009 0.000 1.021 141 V HN 0.853 nan 8.190 nan 0.000 0.440 142 K N 3.299 123.723 120.400 0.041 0.000 2.182 142 K HA 0.311 4.630 4.320 -0.002 0.000 0.262 142 K C -0.263 176.362 176.600 0.041 0.000 0.957 142 K CA -0.696 55.609 56.287 0.029 0.000 0.842 142 K CB 1.263 33.778 32.500 0.025 0.000 1.099 142 K HN 0.604 nan 8.250 nan 0.000 0.438 143 D N 3.222 123.637 120.400 0.025 0.000 2.398 143 D HA -0.038 4.601 4.640 -0.002 0.000 0.250 143 D C 0.784 177.105 176.300 0.034 0.000 1.287 143 D CA 0.386 54.403 54.000 0.029 0.000 0.992 143 D CB 0.793 41.602 40.800 0.015 0.000 1.071 143 D HN 0.641 nan 8.370 nan 0.000 0.514 144 S N 2.704 118.435 115.700 0.051 0.000 2.372 144 S HA -0.177 4.292 4.470 -0.002 0.000 0.227 144 S C 1.866 176.488 174.600 0.038 0.000 1.044 144 S CA 1.716 59.947 58.200 0.052 0.000 1.050 144 S CB -0.257 62.986 63.200 0.072 0.000 0.901 144 S HN 0.636 nan 8.310 nan 0.000 0.447 145 G N 0.231 109.051 108.800 0.034 0.000 3.028 145 G HA2 0.188 4.147 3.960 -0.002 0.000 0.205 145 G HA3 0.188 4.147 3.960 -0.002 0.000 0.205 145 G C 0.179 175.090 174.900 0.018 0.000 1.182 145 G CA 0.150 45.265 45.100 0.025 0.000 0.860 145 G HN 0.497 nan 8.290 nan 0.000 0.507 146 L N 0.101 121.334 121.223 0.018 0.000 2.669 146 L HA 0.614 4.953 4.340 -0.002 0.000 0.273 146 L C 1.567 178.442 176.870 0.009 0.000 1.441 146 L CA -0.329 54.517 54.840 0.011 0.000 0.745 146 L CB 0.141 42.204 42.059 0.008 0.000 1.044 146 L HN 0.043 nan 8.230 nan 0.000 0.523 147 A N 1.167 123.994 122.820 0.011 0.000 2.054 147 A HA -0.199 4.120 4.320 -0.002 0.000 0.225 147 A C 1.454 179.039 177.584 0.002 0.000 1.209 147 A CA 1.911 53.953 52.037 0.009 0.000 0.678 147 A CB -0.767 18.239 19.000 0.011 0.000 0.823 147 A HN 0.829 nan 8.150 nan 0.000 0.484 148 A N -1.905 120.915 122.820 0.000 0.000 2.332 148 A HA 0.496 4.814 4.320 -0.002 0.000 0.258 148 A C 1.667 179.246 177.584 -0.008 0.000 1.087 148 A CA 0.259 52.293 52.037 -0.005 0.000 0.802 148 A CB -0.105 18.891 19.000 -0.005 0.000 1.042 148 A HN 1.034 nan 8.150 nan 0.000 0.489 149 G N 0.008 108.800 108.800 -0.013 0.000 2.516 149 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.221 149 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.221 149 G C 0.877 175.768 174.900 -0.014 0.000 1.107 149 G CA 1.330 46.421 45.100 -0.015 0.000 0.747 149 G HN 0.747 nan 8.290 nan 0.000 0.567 150 K N -0.042 120.350 120.400 -0.013 0.000 2.319 150 K HA 0.422 4.740 4.320 -0.002 0.000 0.265 150 K C 1.371 177.965 176.600 -0.011 0.000 1.000 150 K CA 0.802 57.081 56.287 -0.014 0.000 0.943 150 K CB 0.469 32.961 32.500 -0.013 0.000 0.950 150 K HN 0.458 nan 8.250 nan 0.000 0.485 151 G N 0.971 109.762 108.800 -0.015 0.000 2.217 151 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 151 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 151 G C -0.162 174.727 174.900 -0.018 0.000 0.990 151 G CA 0.099 45.190 45.100 -0.014 0.000 0.627 151 G HN 0.560 nan 8.290 nan 0.000 0.522 152 V N 1.557 121.459 119.914 -0.019 0.000 2.740 152 V HA 0.514 4.633 4.120 -0.002 0.000 0.303 152 V C 0.724 176.792 176.094 -0.044 0.000 1.054 152 V CA 1.083 63.370 62.300 -0.022 0.000 1.106 152 V CB 1.410 33.223 31.823 -0.017 0.000 0.957 152 V HN 0.357 nan 8.190 nan 0.000 0.486 153 T N 3.696 118.214 114.554 -0.060 0.000 2.921 153 T HA 0.398 4.747 4.350 -0.002 0.000 0.297 153 T C -0.550 174.059 174.700 -0.152 0.000 1.013 153 T CA -0.351 61.683 62.100 -0.110 0.000 0.990 153 T CB 1.691 70.492 68.868 -0.111 0.000 1.023 153 T HN 0.314 nan 8.240 nan 0.000 0.447 154 V N 3.228 122.995 119.914 -0.246 0.000 2.247 154 V HA 0.561 4.680 4.120 -0.002 0.000 0.262 154 V C 0.660 176.341 176.094 -0.688 0.000 1.096 154 V CA -0.796 61.297 62.300 -0.346 0.000 0.895 154 V CB 0.217 31.868 31.823 -0.286 0.000 1.141 154 V HN 1.078 nan 8.190 nan 0.000 0.478 155 A N 3.921 126.453 122.820 -0.480 0.000 2.388 155 A HA 0.665 4.984 4.320 -0.002 0.000 0.257 155 A C 0.231 177.561 177.584 -0.424 0.000 1.095 155 A CA 0.020 51.766 52.037 -0.484 0.000 0.791 155 A CB 0.148 19.019 19.000 -0.214 0.000 1.029 155 A HN 0.752 nan 8.150 nan 0.000 0.489 156 F N -0.221 119.684 119.950 -0.075 0.000 2.661 156 F HA 0.219 4.745 4.527 -0.002 0.000 0.306 156 F C 0.049 175.827 175.800 -0.037 0.000 1.094 156 F CA -0.384 57.570 58.000 -0.076 0.000 1.254 156 F CB 0.751 39.706 39.000 -0.074 0.000 1.040 156 F HN 0.389 nan 8.300 nan 0.000 0.562 157 D N 0.334 120.790 120.400 0.093 0.000 2.671 157 D HA 0.277 4.916 4.640 -0.002 0.000 0.232 157 D C 0.334 176.666 176.300 0.052 0.000 1.114 157 D CA -0.401 53.653 54.000 0.090 0.000 0.858 157 D CB 2.718 43.601 40.800 0.138 0.000 1.544 157 D HN -0.029 nan 8.370 nan 0.000 0.471 158 L N 1.976 123.237 121.223 0.064 0.000 2.341 158 L HA -0.037 4.302 4.340 -0.002 0.000 0.214 158 L C 1.820 178.724 176.870 0.057 0.000 1.115 158 L CA 0.847 55.707 54.840 0.034 0.000 0.820 158 L CB -0.003 42.074 42.059 0.029 0.000 0.944 158 L HN 0.509 nan 8.230 nan 0.000 0.452 159 H N 0.112 119.171 119.070 -0.018 0.000 2.256 159 H HA -0.279 4.276 4.556 -0.002 0.000 0.299 159 H C 2.227 177.538 175.328 -0.028 0.000 1.071 159 H CA 2.532 58.569 56.048 -0.018 0.000 1.280 159 H CB -0.023 29.734 29.762 -0.009 0.000 1.370 159 H HN 0.364 nan 8.280 nan 0.000 0.490 160 Q N -0.223 119.596 119.800 0.030 0.000 2.297 160 Q HA -0.062 4.277 4.340 -0.002 0.000 0.204 160 Q C 2.191 178.138 176.000 -0.087 0.000 0.962 160 Q CA 0.881 56.644 55.803 -0.066 0.000 0.879 160 Q CB -0.125 28.597 28.738 -0.027 0.000 0.947 160 Q HN 0.562 nan 8.270 nan 0.000 0.462 161 A N 1.508 124.289 122.820 -0.064 0.000 1.858 161 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 161 A C 1.988 179.530 177.584 -0.071 0.000 1.190 161 A CA 1.571 53.566 52.037 -0.070 0.000 0.617 161 A CB -0.338 18.629 19.000 -0.055 0.000 0.827 161 A HN 0.335 nan 8.150 nan 0.000 0.443 162 K N -0.694 119.662 120.400 -0.074 0.000 2.009 162 K HA -0.231 4.088 4.320 -0.002 0.000 0.210 162 K C 2.382 178.928 176.600 -0.089 0.000 1.049 162 K CA 1.640 57.880 56.287 -0.079 0.000 0.929 162 K CB -0.270 32.183 32.500 -0.079 0.000 0.714 162 K HN 0.650 nan 8.250 nan 0.000 0.440 163 Q N 0.496 120.222 119.800 -0.122 0.000 2.308 163 Q HA -0.212 4.127 4.340 -0.002 0.000 0.209 163 Q C 1.772 177.722 176.000 -0.083 0.000 0.985 163 Q CA 1.420 57.152 55.803 -0.118 0.000 0.881 163 Q CB -0.025 28.617 28.738 -0.161 0.000 0.917 163 Q HN 0.367 nan 8.270 nan 0.000 0.443 164 A N -0.043 122.731 122.820 -0.076 0.000 1.855 164 A HA -0.087 4.232 4.320 -0.002 0.000 0.213 164 A C 2.068 179.630 177.584 -0.038 0.000 1.195 164 A CA 1.146 53.148 52.037 -0.058 0.000 0.610 164 A CB -0.964 17.999 19.000 -0.063 0.000 0.837 164 A HN 0.338 nan 8.150 nan 0.000 0.444 165 V N 0.110 120.002 119.914 -0.036 0.000 2.237 165 V HA -0.148 3.970 4.120 -0.002 0.000 0.245 165 V C 2.721 178.802 176.094 -0.023 0.000 1.046 165 V CA 2.573 64.861 62.300 -0.020 0.000 1.007 165 V CB -1.030 30.774 31.823 -0.033 0.000 0.638 165 V HN 0.614 nan 8.190 nan 0.000 0.445 166 A N -0.014 122.784 122.820 -0.038 0.000 1.958 166 A HA -0.361 3.958 4.320 -0.002 0.000 0.221 166 A C 1.998 179.566 177.584 -0.027 0.000 1.178 166 A CA 2.716 54.732 52.037 -0.034 0.000 0.642 166 A CB -1.285 17.688 19.000 -0.046 0.000 0.816 166 A HN 0.750 nan 8.150 nan 0.000 0.453 167 N N -0.038 118.643 118.700 -0.031 0.000 2.043 167 N HA -0.128 4.611 4.740 -0.002 0.000 0.193 167 N C 1.520 177.022 175.510 -0.014 0.000 1.037 167 N CA 2.085 55.120 53.050 -0.025 0.000 0.851 167 N CB -0.356 38.113 38.487 -0.030 0.000 1.027 167 N HN 0.550 nan 8.380 nan 0.000 0.422 168 I N -0.345 120.220 120.570 -0.008 0.000 2.226 168 I HA -0.207 3.961 4.170 -0.002 0.000 0.245 168 I C 0.667 176.788 176.117 0.008 0.000 1.100 168 I CA 0.699 62.001 61.300 0.003 0.000 1.374 168 I CB -0.234 37.774 38.000 0.014 0.000 1.057 168 I HN 0.112 nan 8.210 nan 0.000 0.413 169 L N 1.366 122.594 121.223 0.007 0.000 2.718 169 L HA 0.085 4.424 4.340 -0.002 0.000 0.242 169 L C 0.271 177.142 176.870 0.003 0.000 1.203 169 L CA 0.971 55.817 54.840 0.010 0.000 1.011 169 L CB -1.165 40.902 42.059 0.013 0.000 1.250 169 L HN 0.268 nan 8.230 nan 0.000 0.437 170 N N -1.089 117.611 118.700 -0.001 0.000 2.330 170 N HA 0.065 4.804 4.740 -0.002 0.000 0.249 170 N C 1.141 176.649 175.510 -0.004 0.000 1.413 170 N CA -0.014 53.034 53.050 -0.004 0.000 0.817 170 N CB 0.379 38.860 38.487 -0.010 0.000 1.362 170 N HN 0.171 nan 8.380 nan 0.000 0.499 171 R N 0.465 120.964 120.500 -0.002 0.000 2.297 171 R HA 0.286 4.625 4.340 -0.002 0.000 0.197 171 R C 0.832 177.132 176.300 -0.001 0.000 0.943 171 R CA 1.272 57.371 56.100 -0.002 0.000 1.038 171 R CB 0.335 30.634 30.300 -0.000 0.000 0.957 171 R HN 0.190 nan 8.270 nan 0.000 0.484 172 A N -0.718 122.102 122.820 0.000 0.000 3.568 172 A HA -0.096 4.223 4.320 -0.002 0.000 0.199 172 A C 0.859 178.444 177.584 0.003 0.000 1.298 172 A CA 0.302 52.340 52.037 0.001 0.000 1.176 172 A CB -0.544 18.457 19.000 0.001 0.000 0.812 172 A HN 0.278 nan 8.150 nan 0.000 0.391 173 E N -0.790 119.413 120.200 0.005 0.000 2.321 173 E HA 0.276 4.625 4.350 -0.002 0.000 0.158 173 E C 1.123 177.729 176.600 0.010 0.000 0.877 173 E CA 1.745 58.150 56.400 0.007 0.000 1.344 173 E CB -0.630 29.074 29.700 0.006 0.000 1.630 173 E HN 1.134 nan 8.360 nan 0.000 0.669 174 G N 0.473 109.278 108.800 0.010 0.000 3.552 174 G HA2 0.075 4.034 3.960 -0.002 0.000 0.233 174 G HA3 0.075 4.034 3.960 -0.002 0.000 0.233 174 G C 0.919 175.830 174.900 0.018 0.000 0.923 174 G CA 1.502 46.609 45.100 0.013 0.000 0.826 174 G HN 0.842 nan 8.290 nan 0.000 1.237 175 G N -1.855 106.959 108.800 0.023 0.000 2.680 175 G HA2 0.272 4.230 3.960 -0.002 0.000 0.092 175 G HA3 0.272 4.230 3.960 -0.002 0.000 0.092 175 G C -0.366 174.561 174.900 0.045 0.000 1.097 175 G CA 0.350 45.469 45.100 0.031 0.000 1.368 175 G HN 0.658 nan 8.290 nan 0.000 0.619 176 E N -0.593 119.636 120.200 0.049 0.000 2.422 176 E HA 0.479 4.828 4.350 -0.002 0.000 0.260 176 E C -0.926 175.722 176.600 0.080 0.000 1.108 176 E CA 0.327 56.767 56.400 0.067 0.000 0.943 176 E CB 1.438 31.173 29.700 0.059 0.000 0.961 176 E HN 0.268 nan 8.360 nan 0.000 0.443 177 V N 2.471 122.456 119.914 0.117 0.000 2.852 177 V HA 0.180 4.299 4.120 -0.002 0.000 0.300 177 V C -1.202 175.012 176.094 0.201 0.000 1.205 177 V CA -0.808 61.572 62.300 0.134 0.000 0.940 177 V CB 2.077 33.973 31.823 0.123 0.000 1.047 177 V HN 0.432 nan 8.190 nan 0.000 0.429 178 V N 6.275 126.300 119.914 0.186 0.000 2.459 178 V HA 0.771 4.890 4.120 -0.002 0.000 0.295 178 V C -0.893 175.365 176.094 0.272 0.000 1.029 178 V CA -0.158 62.295 62.300 0.255 0.000 0.874 178 V CB 1.971 33.925 31.823 0.219 0.000 0.985 178 V HN 0.640 nan 8.190 nan 0.000 0.438 179 V N 7.765 127.921 119.914 0.403 0.000 2.304 179 V HA 0.482 4.601 4.120 -0.002 0.000 0.278 179 V C -0.137 176.193 176.094 0.393 0.000 1.018 179 V CA -0.392 62.124 62.300 0.361 0.000 0.814 179 V CB 1.268 33.370 31.823 0.463 0.000 1.021 179 V HN 1.036 nan 8.190 nan 0.000 0.440 180 E N 3.354 123.703 120.200 0.248 0.000 2.199 180 E HA 0.519 4.868 4.350 -0.002 0.000 0.269 180 E C -0.345 176.339 176.600 0.140 0.000 0.899 180 E CA -0.822 55.725 56.400 0.246 0.000 0.772 180 E CB 2.173 31.981 29.700 0.179 0.000 1.155 180 E HN 0.607 nan 8.360 nan 0.000 0.408 181 E N 3.243 123.519 120.200 0.125 0.000 2.465 181 E HA -0.120 4.229 4.350 -0.002 0.000 0.260 181 E C -1.327 175.344 176.600 0.119 0.000 0.980 181 E CA -0.187 56.266 56.400 0.088 0.000 0.927 181 E CB 0.441 30.182 29.700 0.069 0.000 0.934 181 E HN 0.621 nan 8.360 nan 0.000 0.459 182 Y N 5.613 125.921 120.300 0.014 0.000 2.383 182 Y HA 0.280 4.829 4.550 -0.002 0.000 0.344 182 Y C -1.195 174.717 175.900 0.020 0.000 0.986 182 Y CA -0.835 57.278 58.100 0.020 0.000 1.175 182 Y CB 0.370 38.851 38.460 0.035 0.000 1.152 182 Y HN 0.401 nan 8.280 nan 0.000 0.511 183 L N 5.877 126.807 121.223 -0.488 0.000 2.307 183 L HA 0.375 4.714 4.340 -0.002 0.000 0.282 183 L C -0.071 176.479 176.870 -0.534 0.000 1.051 183 L CA -0.600 54.016 54.840 -0.373 0.000 0.804 183 L CB 0.883 42.809 42.059 -0.223 0.000 1.197 183 L HN 0.519 nan 8.230 nan 0.000 0.431 184 E N 2.044 122.091 120.200 -0.256 0.000 2.283 184 E HA 0.722 5.071 4.350 -0.002 0.000 0.278 184 E C 0.195 176.729 176.600 -0.111 0.000 1.027 184 E CA -0.043 56.266 56.400 -0.152 0.000 0.843 184 E CB 1.729 31.420 29.700 -0.015 0.000 1.062 184 E HN 0.780 nan 8.360 nan 0.000 0.401 185 G N 2.340 111.090 108.800 -0.084 0.000 2.316 185 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.468 185 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.468 185 G C -0.972 173.895 174.900 -0.056 0.000 1.523 185 G CA -1.009 44.059 45.100 -0.054 0.000 0.972 185 G HN 0.391 nan 8.290 nan 0.000 0.667 186 E N 0.029 120.215 120.200 -0.022 0.000 2.392 186 E HA 0.265 4.614 4.350 -0.002 0.000 0.264 186 E C 0.379 176.919 176.600 -0.100 0.000 1.024 186 E CA -0.005 56.376 56.400 -0.031 0.000 0.903 186 E CB 1.383 31.110 29.700 0.045 0.000 0.963 186 E HN 0.538 nan 8.360 nan 0.000 0.432 187 E N 1.091 121.206 120.200 -0.142 0.000 2.301 187 E HA 0.483 4.832 4.350 -0.002 0.000 0.275 187 E C -1.324 175.085 176.600 -0.320 0.000 1.030 187 E CA -0.478 55.810 56.400 -0.185 0.000 0.852 187 E CB 1.000 30.616 29.700 -0.140 0.000 1.060 187 E HN 0.496 nan 8.360 nan 0.000 0.401 188 A N 2.793 125.414 122.820 -0.332 0.000 2.593 188 A HA 0.633 4.952 4.320 -0.002 0.000 0.290 188 A C -1.080 176.316 177.584 -0.313 0.000 1.126 188 A CA -0.723 51.024 52.037 -0.483 0.000 0.695 188 A CB 2.176 20.796 19.000 -0.633 0.000 1.290 188 A HN 0.553 nan 8.150 nan 0.000 0.414 189 T N 0.657 115.020 114.554 -0.318 0.000 2.824 189 T HA 0.552 4.901 4.350 -0.002 0.000 0.282 189 T C -1.144 173.392 174.700 -0.273 0.000 0.993 189 T CA -0.299 61.604 62.100 -0.328 0.000 0.967 189 T CB 1.401 70.057 68.868 -0.353 0.000 0.960 189 T HN 0.620 nan 8.240 nan 0.000 0.441 190 V N 4.880 124.631 119.914 -0.271 0.000 2.276 190 V HA 0.328 4.447 4.120 -0.002 0.000 0.268 190 V C -0.066 175.950 176.094 -0.129 0.000 1.032 190 V CA -0.616 61.595 62.300 -0.150 0.000 0.810 190 V CB 0.454 32.230 31.823 -0.079 0.000 1.060 190 V HN 0.762 nan 8.190 nan 0.000 0.446 191 L N 3.735 124.898 121.223 -0.101 0.000 2.439 191 L HA 0.696 5.035 4.340 -0.002 0.000 0.269 191 L C 0.572 177.512 176.870 0.116 0.000 1.179 191 L CA 0.386 55.240 54.840 0.024 0.000 0.828 191 L CB 1.130 43.283 42.059 0.157 0.000 1.106 191 L HN 0.666 nan 8.230 nan 0.000 0.467 192 A N 3.093 126.000 122.820 0.146 0.000 2.566 192 A HA 0.835 5.154 4.320 -0.002 0.000 0.292 192 A C -1.577 176.110 177.584 0.172 0.000 1.112 192 A CA -0.541 51.589 52.037 0.155 0.000 0.707 192 A CB 1.544 20.603 19.000 0.099 0.000 1.302 192 A HN 0.412 nan 8.150 nan 0.000 0.409 193 L N 0.055 121.386 121.223 0.179 0.000 2.333 193 L HA 0.917 5.256 4.340 -0.002 0.000 0.269 193 L C 0.263 177.218 176.870 0.142 0.000 1.010 193 L CA 0.156 55.111 54.840 0.192 0.000 0.818 193 L CB 2.142 44.338 42.059 0.228 0.000 1.306 193 L HN 0.909 nan 8.230 nan 0.000 0.430 194 T N -0.252 114.393 114.554 0.150 0.000 2.977 194 T HA 0.379 4.728 4.350 -0.002 0.000 0.345 194 T C -1.214 173.564 174.700 0.130 0.000 1.562 194 T CA -0.482 61.690 62.100 0.120 0.000 1.090 194 T CB 0.949 69.867 68.868 0.083 0.000 1.383 194 T HN 0.728 nan 8.240 nan 0.000 0.484 195 D N 1.281 121.741 120.400 0.098 0.000 2.513 195 D HA 0.389 5.028 4.640 -0.002 0.000 0.222 195 D C 1.367 177.705 176.300 0.064 0.000 1.210 195 D CA 0.706 54.752 54.000 0.078 0.000 0.825 195 D CB 0.240 41.082 40.800 0.069 0.000 1.037 195 D HN 1.086 nan 8.370 nan 0.000 0.506 196 G N 0.417 109.261 108.800 0.073 0.000 2.424 196 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.207 196 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.207 196 G C 1.044 175.965 174.900 0.034 0.000 1.061 196 G CA 0.169 45.302 45.100 0.055 0.000 0.657 196 G HN 0.241 nan 8.290 nan 0.000 0.508 197 E N 0.425 120.646 120.200 0.035 0.000 2.134 197 E HA 0.168 4.517 4.350 -0.002 0.000 0.194 197 E C 0.707 177.324 176.600 0.029 0.000 0.937 197 E CA 1.186 57.603 56.400 0.029 0.000 0.874 197 E CB -0.039 29.678 29.700 0.028 0.000 0.853 197 E HN 0.409 nan 8.360 nan 0.000 0.471 198 T N 2.274 116.850 114.554 0.037 0.000 2.875 198 T HA 0.572 4.921 4.350 -0.002 0.000 0.284 198 T C 0.294 175.022 174.700 0.047 0.000 0.995 198 T CA -0.342 61.782 62.100 0.040 0.000 1.060 198 T CB 0.977 69.871 68.868 0.044 0.000 0.967 198 T HN -0.022 nan 8.240 nan 0.000 0.476 199 I N 2.994 123.591 120.570 0.045 0.000 2.439 199 I HA 0.378 4.547 4.170 -0.002 0.000 0.283 199 I C -1.274 174.885 176.117 0.070 0.000 1.023 199 I CA -0.973 60.358 61.300 0.051 0.000 1.100 199 I CB 1.301 39.315 38.000 0.024 0.000 1.238 199 I HN 0.201 nan 8.210 nan 0.000 0.445 200 L N 8.805 130.086 121.223 0.096 0.000 2.276 200 L HA 0.560 4.899 4.340 -0.002 0.000 0.286 200 L C -2.166 174.796 176.870 0.154 0.000 1.024 200 L CA -2.021 52.890 54.840 0.119 0.000 0.826 200 L CB 1.118 43.249 42.059 0.121 0.000 1.211 200 L HN 0.349 nan 8.230 nan 0.000 0.422 201 P HA 0.268 nan 4.420 nan 0.000 0.278 201 P C -0.494 176.948 177.300 0.237 0.000 1.238 201 P CA -0.396 62.797 63.100 0.155 0.000 0.794 201 P CB 1.291 33.050 31.700 0.099 0.000 0.955 202 L N 1.742 123.118 121.223 0.255 0.000 2.569 202 L HA 0.405 4.744 4.340 -0.002 0.000 0.247 202 L C 1.051 177.889 176.870 -0.054 0.000 1.135 202 L CA -1.410 53.652 54.840 0.370 0.000 0.812 202 L CB -0.220 42.100 42.059 0.436 0.000 1.431 202 L HN 0.185 nan 8.230 nan 0.000 0.499 203 L N 2.274 123.125 121.223 -0.620 0.000 2.455 203 L HA 0.138 4.477 4.340 -0.002 0.000 0.272 203 L C -1.925 174.775 176.870 -0.282 0.000 1.174 203 L CA -1.608 52.863 54.840 -0.616 0.000 0.869 203 L CB -0.036 41.431 42.059 -0.986 0.000 1.130 203 L HN 0.297 nan 8.230 nan 0.000 0.474 204 P HA 0.038 nan 4.420 nan 0.000 0.266 204 P C -0.757 176.523 177.300 -0.034 0.000 1.195 204 P CA -0.124 62.938 63.100 -0.064 0.000 0.768 204 P CB 1.040 32.749 31.700 0.015 0.000 0.838 205 S N 1.593 117.259 115.700 -0.057 0.000 2.745 205 S HA 0.581 5.050 4.470 -0.002 0.000 0.306 205 S C -0.869 173.664 174.600 -0.111 0.000 1.137 205 S CA -0.787 57.399 58.200 -0.023 0.000 0.900 205 S CB 2.026 65.208 63.200 -0.029 0.000 1.176 205 S HN 0.567 nan 8.310 nan 0.000 0.520 206 Q N 0.525 120.284 119.800 -0.069 0.000 2.269 206 Q HA 0.375 4.714 4.340 -0.002 0.000 0.263 206 Q C -2.067 173.847 176.000 -0.143 0.000 0.983 206 Q CA -0.431 55.244 55.803 -0.213 0.000 0.777 206 Q CB 1.674 30.265 28.738 -0.246 0.000 1.273 206 Q HN 0.720 nan 8.270 nan 0.000 0.440 207 D N 1.190 121.506 120.400 -0.141 0.000 2.348 207 D HA 0.194 4.832 4.640 -0.002 0.000 0.249 207 D C -0.834 175.330 176.300 -0.228 0.000 1.110 207 D CA -0.013 53.970 54.000 -0.029 0.000 0.967 207 D CB 0.814 41.664 40.800 0.083 0.000 1.139 207 D HN 0.607 nan 8.370 nan 0.000 0.466 208 H N 2.882 121.997 119.070 0.074 0.000 2.418 208 H HA 0.132 4.687 4.556 -0.002 0.000 0.238 208 H C 0.453 175.828 175.328 0.078 0.000 1.403 208 H CA -0.436 55.656 56.048 0.073 0.000 1.419 208 H CB 1.160 30.975 29.762 0.089 0.000 1.463 208 H HN 0.237 nan 8.280 nan 0.000 0.515 209 K N 0.723 121.187 120.400 0.106 0.000 2.113 209 K HA -0.096 4.223 4.320 -0.002 0.000 0.208 209 K C 0.923 177.577 176.600 0.090 0.000 1.047 209 K CA 0.982 57.323 56.287 0.090 0.000 0.928 209 K CB 0.137 32.666 32.500 0.047 0.000 0.716 209 K HN 0.244 nan 8.250 nan 0.000 0.446 210 R N 1.268 121.824 120.500 0.093 0.000 2.491 210 R HA -0.019 4.320 4.340 -0.002 0.000 0.283 210 R C 1.301 177.653 176.300 0.086 0.000 1.072 210 R CA -0.091 56.053 56.100 0.074 0.000 1.048 210 R CB 0.301 30.644 30.300 0.071 0.000 0.983 210 R HN 0.109 nan 8.270 nan 0.000 0.450 211 L N 3.163 124.415 121.223 0.048 0.000 2.131 211 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 211 L C 0.339 177.241 176.870 0.053 0.000 1.092 211 L CA 1.804 56.675 54.840 0.052 0.000 0.759 211 L CB -0.030 42.023 42.059 -0.010 0.000 0.903 211 L HN 0.437 nan 8.230 nan 0.000 0.435 212 L N 0.061 121.305 121.223 0.036 0.000 2.330 212 L HA 0.297 4.636 4.340 -0.002 0.000 0.271 212 L C -0.398 176.487 176.870 0.026 0.000 1.013 212 L CA -1.178 53.673 54.840 0.018 0.000 0.816 212 L CB 1.324 43.385 42.059 0.002 0.000 1.287 212 L HN -0.073 nan 8.230 nan 0.000 0.435 213 D N 1.283 121.685 120.400 0.003 0.000 2.525 213 D HA 0.327 4.966 4.640 -0.002 0.000 0.235 213 D C 0.926 177.237 176.300 0.019 0.000 1.137 213 D CA 1.673 55.677 54.000 0.007 0.000 0.868 213 D CB 0.545 41.325 40.800 -0.032 0.000 1.180 213 D HN 0.826 nan 8.370 nan 0.000 0.465 214 G N 2.003 110.826 108.800 0.039 0.000 2.134 214 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.209 214 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.209 214 G C -0.110 174.821 174.900 0.053 0.000 0.993 214 G CA -0.158 44.965 45.100 0.039 0.000 0.669 214 G HN 0.716 nan 8.290 nan 0.000 0.519 215 D N -0.820 119.623 120.400 0.072 0.000 2.697 215 D HA -0.155 4.483 4.640 -0.002 0.000 0.235 215 D C 0.541 176.875 176.300 0.057 0.000 1.167 215 D CA 2.115 56.160 54.000 0.076 0.000 0.656 215 D CB -0.365 40.480 40.800 0.074 0.000 1.025 215 D HN 0.735 nan 8.370 nan 0.000 0.419 216 Q N -0.789 119.038 119.800 0.046 0.000 2.418 216 Q HA 0.718 5.057 4.340 -0.002 0.000 0.276 216 Q C 0.567 176.581 176.000 0.023 0.000 1.081 216 Q CA 0.436 56.258 55.803 0.032 0.000 0.864 216 Q CB 1.914 30.666 28.738 0.022 0.000 1.384 216 Q HN 0.374 nan 8.270 nan 0.000 0.467 217 G N 0.946 109.754 108.800 0.013 0.000 2.782 217 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.228 217 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.228 217 G C -2.346 172.551 174.900 -0.006 0.000 1.372 217 G CA -0.500 44.600 45.100 0.000 0.000 0.862 217 G HN 0.636 nan 8.290 nan 0.000 0.547 221 G N -0.583 108.304 108.800 0.145 0.000 3.181 221 G HA2 0.561 4.520 3.960 -0.002 0.000 0.219 221 G HA3 0.561 4.520 3.960 -0.002 0.000 0.219 221 G C 0.935 175.931 174.900 0.161 0.000 1.182 221 G CA 0.400 45.586 45.100 0.144 0.000 0.791 221 G HN 1.767 nan 8.290 nan 0.000 0.537 225 A N -1.038 121.919 122.820 0.228 0.000 2.589 225 A HA 0.975 5.294 4.320 -0.002 0.000 0.296 225 A C -0.645 177.046 177.584 0.177 0.000 1.062 225 A CA -0.045 52.146 52.037 0.257 0.000 0.686 225 A CB 1.580 20.682 19.000 0.170 0.000 1.282 225 A HN 2.351 nan 8.150 nan 0.000 0.404 226 V N -1.741 118.289 119.914 0.193 0.000 2.962 226 V HA 1.046 5.165 4.120 -0.002 0.000 0.313 226 V C -0.219 175.935 176.094 0.100 0.000 1.099 226 V CA -0.289 62.093 62.300 0.136 0.000 0.971 226 V CB 1.321 33.248 31.823 0.174 0.000 1.028 226 V HN 2.551 nan 8.190 nan 0.000 0.430 227 A N 3.849 126.700 122.820 0.053 0.000 2.566 227 A HA 0.951 5.270 4.320 -0.002 0.000 0.297 227 A C -3.275 174.295 177.584 -0.024 0.000 1.059 227 A CA -1.343 50.698 52.037 0.006 0.000 0.691 227 A CB 2.140 21.123 19.000 -0.029 0.000 1.282 227 A HN 0.813 nan 8.150 nan 0.000 0.401 228 P HA 0.283 nan 4.420 nan 0.000 0.282 228 P C -1.191 176.106 177.300 -0.004 0.000 1.249 228 P CA -0.184 62.868 63.100 -0.079 0.000 0.806 228 P CB 0.803 32.411 31.700 -0.153 0.000 0.984 229 Y N 4.527 124.777 120.300 -0.085 0.000 2.436 229 Y HA 0.293 4.842 4.550 -0.002 0.000 0.343 229 Y C -1.863 174.004 175.900 -0.056 0.000 1.008 229 Y CA -1.735 56.331 58.100 -0.056 0.000 1.241 229 Y CB -0.432 37.993 38.460 -0.059 0.000 1.153 229 Y HN 0.364 nan 8.280 nan 0.000 0.521 233 E N 1.521 121.721 120.200 0.000 0.000 2.204 233 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 233 E C 1.585 178.193 176.600 0.012 0.000 0.989 233 E CA 1.055 57.459 56.400 0.007 0.000 0.824 233 E CB 0.070 29.775 29.700 0.008 0.000 0.756 233 E HN 0.485 nan 8.360 nan 0.000 0.477 234 A N 0.584 123.411 122.820 0.011 0.000 2.016 234 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 234 A C 2.255 179.848 177.584 0.015 0.000 1.162 234 A CA 1.169 53.214 52.037 0.013 0.000 0.662 234 A CB -0.293 18.713 19.000 0.010 0.000 0.812 234 A HN 0.108 nan 8.150 nan 0.000 0.450 235 T N -0.077 114.486 114.554 0.015 0.000 2.851 235 T HA -0.019 4.330 4.350 -0.002 0.000 0.262 235 T C 1.817 176.528 174.700 0.019 0.000 1.043 235 T CA 1.192 63.303 62.100 0.017 0.000 1.140 235 T CB -0.270 68.612 68.868 0.023 0.000 0.872 235 T HN 0.360 nan 8.240 nan 0.000 0.446 236 L N 0.624 121.859 121.223 0.020 0.000 2.201 236 L HA 0.039 4.378 4.340 -0.002 0.000 0.212 236 L C 2.662 179.546 176.870 0.024 0.000 1.105 236 L CA 1.225 56.078 54.840 0.021 0.000 0.775 236 L CB -0.128 41.942 42.059 0.019 0.000 0.913 236 L HN 0.093 nan 8.230 nan 0.000 0.440 237 R N -0.667 119.848 120.500 0.024 0.000 2.119 237 R HA -0.120 4.219 4.340 -0.002 0.000 0.222 237 R C 2.424 178.739 176.300 0.025 0.000 1.088 237 R CA 0.796 56.912 56.100 0.026 0.000 0.984 237 R CB -0.019 30.295 30.300 0.024 0.000 0.884 237 R HN 0.265 nan 8.270 nan 0.000 0.447 238 R N -0.177 120.336 120.500 0.022 0.000 2.066 238 R HA -0.062 4.276 4.340 -0.002 0.000 0.232 238 R C 2.032 178.346 176.300 0.023 0.000 1.131 238 R CA 1.409 57.521 56.100 0.021 0.000 0.955 238 R CB -0.112 30.198 30.300 0.016 0.000 0.851 238 R HN 0.075 nan 8.270 nan 0.000 0.432 239 V N 2.115 122.042 119.914 0.021 0.000 2.392 239 V HA -0.250 3.868 4.120 -0.002 0.000 0.249 239 V C 2.012 178.127 176.094 0.035 0.000 1.059 239 V CA 2.287 64.600 62.300 0.022 0.000 1.051 239 V CB -0.528 31.302 31.823 0.012 0.000 0.658 239 V HN 0.565 nan 8.190 nan 0.000 0.455 240 E N -0.233 119.988 120.200 0.035 0.000 2.447 240 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 240 E C 1.881 178.502 176.600 0.036 0.000 1.028 240 E CA 0.736 57.160 56.400 0.039 0.000 0.876 240 E CB 0.018 29.743 29.700 0.042 0.000 0.885 240 E HN 0.691 nan 8.360 nan 0.000 0.500 241 E N 0.917 121.138 120.200 0.035 0.000 2.364 241 E HA -0.024 4.324 4.350 -0.002 0.000 0.196 241 E C 1.455 178.079 176.600 0.039 0.000 0.990 241 E CA 0.356 56.777 56.400 0.035 0.000 0.886 241 E CB 0.444 30.163 29.700 0.032 0.000 0.866 241 E HN 0.293 nan 8.360 nan 0.000 0.493 242 E N -0.345 119.879 120.200 0.040 0.000 2.330 242 E HA 0.042 4.391 4.350 -0.002 0.000 0.200 242 E C 1.469 178.102 176.600 0.055 0.000 0.922 242 E CA 0.029 56.456 56.400 0.045 0.000 0.935 242 E CB 0.708 30.430 29.700 0.036 0.000 0.917 242 E HN 0.191 nan 8.360 nan 0.000 0.491 243 I N 0.766 121.372 120.570 0.060 0.000 2.962 243 I HA -0.024 4.144 4.170 -0.002 0.000 0.246 243 I C 2.358 178.533 176.117 0.098 0.000 1.091 243 I CA 0.578 61.940 61.300 0.103 0.000 1.469 243 I CB -1.039 37.023 38.000 0.103 0.000 1.324 243 I HN 0.065 nan 8.210 nan 0.000 0.461 244 L N 1.005 122.271 121.223 0.072 0.000 1.943 244 L HA -0.122 4.217 4.340 -0.002 0.000 0.215 244 L C 2.735 179.593 176.870 -0.021 0.000 1.074 244 L CA 1.999 56.856 54.840 0.029 0.000 0.759 244 L CB -1.524 40.557 42.059 0.036 0.000 0.888 244 L HN 0.329 nan 8.230 nan 0.000 0.433 245 G N 0.993 109.794 108.800 0.002 0.000 2.599 245 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 245 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 245 G C -0.510 174.370 174.900 -0.033 0.000 1.193 245 G CA 1.341 46.440 45.100 -0.003 0.000 0.778 245 G HN 0.354 nan 8.290 nan 0.000 0.589 246 P HA -0.049 nan 4.420 nan 0.000 0.220 246 P C 2.119 179.230 177.300 -0.315 0.000 1.148 246 P CA 0.761 63.794 63.100 -0.112 0.000 0.803 246 P CB -0.096 31.595 31.700 -0.016 0.000 0.782 247 L N 0.260 121.329 121.223 -0.257 0.000 1.989 247 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 247 L C 2.502 179.200 176.870 -0.287 0.000 1.071 247 L CA 1.841 56.460 54.840 -0.369 0.000 0.749 247 L CB -1.347 40.435 42.059 -0.462 0.000 0.890 247 L HN -0.225 nan 8.230 nan 0.000 0.431 248 V N 0.137 119.927 119.914 -0.207 0.000 2.255 248 V HA -0.342 3.777 4.120 -0.002 0.000 0.247 248 V C 2.735 178.772 176.094 -0.095 0.000 1.051 248 V CA 2.364 64.584 62.300 -0.134 0.000 1.018 248 V CB -0.623 31.155 31.823 -0.075 0.000 0.641 248 V HN 0.506 nan 8.190 nan 0.000 0.445 249 R N 0.121 120.564 120.500 -0.095 0.000 2.117 249 R HA -0.145 4.194 4.340 -0.002 0.000 0.243 249 R C 2.303 178.564 176.300 -0.065 0.000 1.143 249 R CA 1.584 57.669 56.100 -0.025 0.000 0.968 249 R CB -0.782 29.561 30.300 0.071 0.000 0.863 249 R HN 0.591 nan 8.270 nan 0.000 0.444 250 G N 0.281 108.867 108.800 -0.357 0.000 2.623 250 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.214 250 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.214 250 G C 1.201 176.217 174.900 0.194 0.000 1.138 250 G CA -0.140 44.784 45.100 -0.294 0.000 0.794 250 G HN 0.073 nan 8.290 nan 0.000 0.535 251 L N 1.208 122.490 121.223 0.097 0.000 2.270 251 L HA 0.196 4.534 4.340 -0.002 0.000 0.210 251 L C 2.846 179.711 176.870 -0.009 0.000 1.104 251 L CA 1.121 55.978 54.840 0.028 0.000 0.804 251 L CB -0.241 41.776 42.059 -0.070 0.000 0.937 251 L HN 0.358 nan 8.230 nan 0.000 0.450 252 R N -1.110 119.401 120.500 0.018 0.000 2.200 252 R HA 0.132 4.471 4.340 -0.002 0.000 0.208 252 R C 1.871 178.197 176.300 0.043 0.000 1.033 252 R CA 0.929 57.044 56.100 0.024 0.000 1.000 252 R CB -0.626 29.692 30.300 0.030 0.000 0.906 252 R HN 0.205 nan 8.270 nan 0.000 0.462 253 A N 1.815 124.684 122.820 0.081 0.000 1.898 253 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 253 A C 1.774 179.405 177.584 0.077 0.000 1.181 253 A CA 1.354 53.457 52.037 0.111 0.000 0.620 253 A CB -0.277 18.845 19.000 0.202 0.000 0.819 253 A HN 0.312 nan 8.150 nan 0.000 0.442 254 E N -0.807 119.423 120.200 0.050 0.000 2.516 254 E HA 0.220 4.569 4.350 -0.002 0.000 0.199 254 E C 0.971 177.553 176.600 -0.029 0.000 1.069 254 E CA 0.686 57.080 56.400 -0.011 0.000 0.876 254 E CB -0.533 29.081 29.700 -0.143 0.000 0.843 254 E HN 0.763 nan 8.360 nan 0.000 0.530 255 G N -0.055 108.739 108.800 -0.009 0.000 2.248 255 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.263 255 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.263 255 G C 0.012 174.897 174.900 -0.024 0.000 1.082 255 G CA 0.281 45.375 45.100 -0.011 0.000 0.863 255 G HN 0.569 nan 8.290 nan 0.000 0.495 256 V N -3.703 116.193 119.914 -0.029 0.000 3.007 256 V HA 0.866 4.985 4.120 -0.002 0.000 0.311 256 V C 0.027 176.117 176.094 -0.008 0.000 1.120 256 V CA -1.303 60.978 62.300 -0.031 0.000 0.980 256 V CB 2.449 34.239 31.823 -0.056 0.000 1.033 256 V HN 0.627 nan 8.190 nan 0.000 0.429 257 V N 3.714 123.621 119.914 -0.011 0.000 2.277 257 V HA 0.291 4.410 4.120 -0.002 0.000 0.269 257 V C -0.678 175.415 176.094 -0.002 0.000 1.036 257 V CA -0.332 61.971 62.300 0.004 0.000 0.821 257 V CB 0.488 32.305 31.823 -0.010 0.000 1.052 257 V HN 0.865 nan 8.190 nan 0.000 0.462 258 Y N 6.384 126.635 120.300 -0.082 0.000 2.486 258 Y HA 0.456 5.005 4.550 -0.002 0.000 0.348 258 Y C 0.616 176.458 175.900 -0.097 0.000 1.000 258 Y CA -0.456 57.582 58.100 -0.103 0.000 1.253 258 Y CB 0.300 38.691 38.460 -0.115 0.000 1.140 258 Y HN 0.502 nan 8.280 nan 0.000 0.526 259 R N 4.807 125.155 120.500 -0.253 0.000 2.435 259 R HA 0.681 5.020 4.340 -0.002 0.000 0.308 259 R C -0.293 175.788 176.300 -0.365 0.000 0.975 259 R CA -0.377 55.635 56.100 -0.147 0.000 0.867 259 R CB 1.357 31.597 30.300 -0.100 0.000 1.171 259 R HN 0.937 nan 8.270 nan 0.000 0.470 260 G N 0.869 109.520 108.800 -0.249 0.000 2.356 260 G HA2 0.025 3.984 3.960 -0.002 0.000 0.266 260 G HA3 0.025 3.984 3.960 -0.002 0.000 0.266 260 G C -1.347 173.427 174.900 -0.211 0.000 1.312 260 G CA -0.897 43.834 45.100 -0.616 0.000 0.922 260 G HN 0.253 nan 8.290 nan 0.000 0.480 261 V N -0.076 119.622 119.914 -0.359 0.000 2.686 261 V HA 0.512 4.631 4.120 -0.002 0.000 0.295 261 V C 0.300 176.420 176.094 0.043 0.000 1.055 261 V CA -0.317 61.866 62.300 -0.194 0.000 1.050 261 V CB 1.341 32.796 31.823 -0.613 0.000 0.984 261 V HN 0.726 nan 8.190 nan 0.000 0.482 262 V N 4.696 124.655 119.914 0.076 0.000 2.409 262 V HA 0.280 4.399 4.120 -0.002 0.000 0.290 262 V C -0.944 175.262 176.094 0.186 0.000 1.017 262 V CA -0.689 61.668 62.300 0.095 0.000 0.841 262 V CB 1.317 33.118 31.823 -0.036 0.000 1.003 262 V HN 0.742 nan 8.190 nan 0.000 0.426 263 Y N 4.523 124.896 120.300 0.121 0.000 2.350 263 Y HA 0.659 5.208 4.550 -0.002 0.000 0.340 263 Y C 0.339 176.342 175.900 0.172 0.000 1.006 263 Y CA -0.794 57.387 58.100 0.134 0.000 1.166 263 Y CB 1.241 39.769 38.460 0.113 0.000 1.168 263 Y HN 0.662 nan 8.280 nan 0.000 0.502 264 A N 5.622 128.476 122.820 0.057 0.000 2.399 264 A HA 0.610 4.929 4.320 -0.002 0.000 0.327 264 A C 0.221 177.720 177.584 -0.141 0.000 1.367 264 A CA -0.183 51.873 52.037 0.032 0.000 0.842 264 A CB -0.371 18.666 19.000 0.062 0.000 1.142 264 A HN 0.988 nan 8.150 nan 0.000 0.495 265 G N 1.409 110.226 108.800 0.028 0.000 2.415 265 G HA2 0.604 4.563 3.960 -0.002 0.000 0.269 265 G HA3 0.604 4.563 3.960 -0.002 0.000 0.269 265 G C -0.475 174.353 174.900 -0.120 0.000 1.209 265 G CA -0.007 45.112 45.100 0.032 0.000 0.835 265 G HN 1.267 nan 8.290 nan 0.000 0.534 269 T N -2.325 112.208 114.554 -0.035 0.000 2.937 269 T HA 0.521 4.870 4.350 -0.002 0.000 0.283 269 T C 1.035 175.727 174.700 -0.013 0.000 1.012 269 T CA -0.776 61.306 62.100 -0.030 0.000 0.997 269 T CB 2.034 70.879 68.868 -0.039 0.000 1.136 269 T HN 0.545 nan 8.240 nan 0.000 0.551 270 R N 0.228 120.722 120.500 -0.009 0.000 2.115 270 R HA -0.024 4.314 4.340 -0.002 0.000 0.230 270 R C 1.971 178.271 176.300 -0.000 0.000 1.111 270 R CA 1.055 57.154 56.100 -0.001 0.000 0.976 270 R CB -0.135 30.165 30.300 0.001 0.000 0.870 270 R HN 0.645 nan 8.270 nan 0.000 0.445 271 E N 0.231 120.429 120.200 -0.003 0.000 2.274 271 E HA 0.060 4.409 4.350 -0.002 0.000 0.194 271 E C 1.155 177.755 176.600 0.000 0.000 0.996 271 E CA 0.900 57.301 56.400 0.001 0.000 0.840 271 E CB 0.049 29.750 29.700 0.001 0.000 0.772 271 E HN 0.427 nan 8.360 nan 0.000 0.491 272 G N 0.875 109.672 108.800 -0.005 0.000 2.346 272 G HA2 0.016 3.975 3.960 -0.002 0.000 0.294 272 G HA3 0.016 3.975 3.960 -0.002 0.000 0.294 272 G C -3.068 171.824 174.900 -0.014 0.000 1.294 272 G CA -0.710 44.387 45.100 -0.004 0.000 0.962 272 G HN -0.080 nan 8.290 nan 0.000 0.508 273 P HA 0.450 nan 4.420 nan 0.000 0.284 273 P C -1.194 176.083 177.300 -0.040 0.000 1.253 273 P CA -0.069 63.013 63.100 -0.031 0.000 0.800 273 P CB 1.407 33.092 31.700 -0.025 0.000 0.961 274 K N 1.510 121.873 120.400 -0.063 0.000 2.471 274 K HA 0.374 4.692 4.320 -0.002 0.000 0.252 274 K C -0.615 175.915 176.600 -0.117 0.000 0.938 274 K CA -1.078 55.166 56.287 -0.071 0.000 0.796 274 K CB 2.283 34.748 32.500 -0.058 0.000 1.161 274 K HN 0.158 nan 8.250 nan 0.000 0.425 275 V N 4.721 124.543 119.914 -0.153 0.000 2.673 275 V HA -0.030 4.089 4.120 -0.002 0.000 0.303 275 V C 1.304 177.256 176.094 -0.238 0.000 1.046 275 V CA 0.532 62.663 62.300 -0.280 0.000 1.126 275 V CB 0.398 31.932 31.823 -0.482 0.000 0.934 275 V HN 0.755 nan 8.190 nan 0.000 0.487 276 L N 3.029 124.106 121.223 -0.243 0.000 2.445 276 L HA 0.358 4.697 4.340 -0.002 0.000 0.207 276 L C 0.678 177.433 176.870 -0.192 0.000 1.053 276 L CA 0.396 55.130 54.840 -0.176 0.000 0.841 276 L CB 0.271 42.255 42.059 -0.125 0.000 1.074 276 L HN 0.880 nan 8.230 nan 0.000 0.479 277 E N -0.931 119.136 120.200 -0.223 0.000 2.375 277 E HA 0.379 4.728 4.350 -0.002 0.000 0.280 277 E C -1.645 174.857 176.600 -0.163 0.000 0.972 277 E CA -0.713 55.590 56.400 -0.160 0.000 0.782 277 E CB 1.533 31.196 29.700 -0.062 0.000 1.229 277 E HN -0.240 nan 8.360 nan 0.000 0.439 278 F N 1.351 121.339 119.950 0.064 0.000 2.450 278 F HA 0.556 5.082 4.527 -0.002 0.000 0.332 278 F C -0.010 175.838 175.800 0.079 0.000 1.093 278 F CA -0.444 57.609 58.000 0.088 0.000 1.003 278 F CB 1.890 40.924 39.000 0.057 0.000 1.151 278 F HN 0.499 nan 8.300 nan 0.000 0.474 279 N N -0.098 118.809 118.700 0.345 0.000 2.455 279 N HA 0.657 5.396 4.740 -0.002 0.000 0.278 279 N C -1.009 174.625 175.510 0.207 0.000 1.291 279 N CA -0.727 52.430 53.050 0.177 0.000 0.780 279 N CB 1.931 40.407 38.487 -0.018 0.000 1.520 279 N HN 0.508 nan 8.380 nan 0.000 0.486 280 A N 0.620 123.527 122.820 0.146 0.000 2.827 280 A HA 0.527 4.845 4.320 -0.002 0.000 0.300 280 A C -0.446 177.155 177.584 0.030 0.000 1.237 280 A CA 0.029 52.166 52.037 0.168 0.000 0.964 280 A CB -0.720 18.368 19.000 0.147 0.000 1.143 280 A HN 0.640 nan 8.150 nan 0.000 0.554 281 R N -2.874 117.650 120.500 0.041 0.000 2.765 281 R HA 0.505 4.844 4.340 -0.002 0.000 0.277 281 R C -1.309 175.049 176.300 0.097 0.000 1.028 281 R CA -0.961 55.113 56.100 -0.043 0.000 0.860 281 R CB -0.443 29.855 30.300 -0.003 0.000 1.270 281 R HN -0.103 nan 8.270 nan 0.000 0.484 282 F N 1.135 121.221 119.950 0.226 0.000 2.608 282 F HA 0.413 4.939 4.527 -0.002 0.000 0.380 282 F C 1.731 177.679 175.800 0.247 0.000 1.083 282 F CA 1.338 59.491 58.000 0.254 0.000 1.266 282 F CB 0.296 39.420 39.000 0.208 0.000 1.076 282 F HN 0.732 nan 8.300 nan 0.000 0.574 283 G N 1.611 110.752 108.800 0.567 0.000 2.572 283 G HA2 0.296 4.255 3.960 -0.002 0.000 0.261 283 G HA3 0.296 4.255 3.960 -0.002 0.000 0.261 283 G C -1.267 173.802 174.900 0.282 0.000 1.197 283 G CA -0.456 44.871 45.100 0.377 0.000 0.870 283 G HN 0.577 nan 8.290 nan 0.000 0.548 284 D N -0.221 120.291 120.400 0.186 0.000 2.505 284 D HA 0.343 4.982 4.640 -0.002 0.000 0.249 284 D C -1.925 174.465 176.300 0.150 0.000 1.082 284 D CA -2.024 52.066 54.000 0.150 0.000 0.839 284 D CB 2.650 43.520 40.800 0.117 0.000 1.317 284 D HN 0.095 nan 8.370 nan 0.000 0.497 285 P HA 0.107 nan 4.420 nan 0.000 0.253 285 P C 0.581 177.960 177.300 0.132 0.000 1.459 285 P CA -0.064 63.113 63.100 0.128 0.000 0.908 285 P CB 0.652 32.423 31.700 0.120 0.000 1.470 286 E N 1.326 121.630 120.200 0.172 0.000 2.048 286 E HA -0.228 4.120 4.350 -0.002 0.000 0.202 286 E C 2.054 178.719 176.600 0.108 0.000 1.021 286 E CA 1.872 58.370 56.400 0.163 0.000 0.825 286 E CB -1.130 28.722 29.700 0.254 0.000 0.756 286 E HN 0.300 nan 8.360 nan 0.000 0.454 287 A N 1.526 124.405 122.820 0.099 0.000 1.903 287 A HA -0.301 4.018 4.320 -0.002 0.000 0.219 287 A C 2.177 179.732 177.584 -0.049 0.000 1.191 287 A CA 2.328 54.340 52.037 -0.041 0.000 0.638 287 A CB -0.783 18.175 19.000 -0.069 0.000 0.823 287 A HN 0.214 nan 8.150 nan 0.000 0.451 288 Q N -0.625 119.169 119.800 -0.011 0.000 2.297 288 Q HA 0.042 4.381 4.340 -0.002 0.000 0.208 288 Q C 2.018 178.071 176.000 0.089 0.000 0.981 288 Q CA 1.564 57.392 55.803 0.042 0.000 0.876 288 Q CB -0.442 28.374 28.738 0.129 0.000 0.921 288 Q HN 0.717 nan 8.270 nan 0.000 0.446 289 A N -0.786 122.071 122.820 0.062 0.000 2.044 289 A HA 0.121 4.440 4.320 -0.002 0.000 0.213 289 A C 1.748 179.366 177.584 0.056 0.000 1.169 289 A CA 0.304 52.372 52.037 0.052 0.000 0.724 289 A CB 0.013 19.046 19.000 0.054 0.000 0.840 289 A HN 0.286 nan 8.150 nan 0.000 0.463 290 L N -0.705 120.554 121.223 0.060 0.000 2.145 290 L HA 0.064 4.403 4.340 -0.002 0.000 0.201 290 L C 2.257 179.261 176.870 0.224 0.000 1.075 290 L CA 0.498 55.404 54.840 0.110 0.000 0.773 290 L CB -0.504 41.609 42.059 0.090 0.000 0.936 290 L HN 0.275 nan 8.230 nan 0.000 0.451 291 L N 0.542 121.847 121.223 0.136 0.000 2.197 291 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 291 L C -0.399 176.681 176.870 0.350 0.000 1.095 291 L CA 1.249 56.202 54.840 0.187 0.000 0.764 291 L CB -1.626 40.498 42.059 0.109 0.000 0.897 291 L HN 0.308 nan 8.230 nan 0.000 0.436 292 P HA -0.089 nan 4.420 nan 0.000 0.227 292 P C 1.674 179.153 177.300 0.299 0.000 1.161 292 P CA 1.059 64.388 63.100 0.381 0.000 0.788 292 P CB 0.216 31.997 31.700 0.134 0.000 0.822 293 L N -1.292 120.103 121.223 0.286 0.000 2.492 293 L HA 0.075 4.414 4.340 -0.002 0.000 0.223 293 L C 1.188 178.329 176.870 0.451 0.000 1.132 293 L CA -0.222 54.820 54.840 0.337 0.000 0.850 293 L CB -0.379 41.871 42.059 0.318 0.000 0.966 293 L HN -0.004 nan 8.230 nan 0.000 0.454 294 L N 0.435 121.866 121.223 0.347 0.000 2.360 294 L HA 0.062 4.401 4.340 -0.002 0.000 0.276 294 L C 1.328 178.119 176.870 -0.131 0.000 1.121 294 L CA 0.610 55.414 54.840 -0.062 0.000 0.845 294 L CB 0.440 42.423 42.059 -0.127 0.000 1.143 294 L HN 0.006 nan 8.230 nan 0.000 0.452 295 E N 2.953 122.993 120.200 -0.266 0.000 2.086 295 E HA 0.023 4.372 4.350 -0.002 0.000 0.190 295 E C 0.138 176.625 176.600 -0.188 0.000 0.975 295 E CA 0.368 56.662 56.400 -0.177 0.000 0.813 295 E CB -0.100 29.502 29.700 -0.164 0.000 0.768 295 E HN 0.733 nan 8.360 nan 0.000 0.457 296 N N 2.419 120.968 118.700 -0.252 0.000 2.305 296 N HA -0.084 4.655 4.740 -0.002 0.000 0.232 296 N C 0.212 175.625 175.510 -0.161 0.000 1.274 296 N CA 0.390 53.323 53.050 -0.196 0.000 0.870 296 N CB 0.442 38.802 38.487 -0.212 0.000 1.105 296 N HN 0.088 nan 8.380 nan 0.000 0.436 297 D N 1.700 122.020 120.400 -0.133 0.000 2.325 297 D HA -0.012 4.627 4.640 -0.002 0.000 0.251 297 D C 1.033 177.257 176.300 -0.127 0.000 1.196 297 D CA -0.529 53.396 54.000 -0.124 0.000 0.866 297 D CB 0.996 41.735 40.800 -0.102 0.000 1.101 297 D HN 0.319 nan 8.370 nan 0.000 0.476 298 L N 5.588 126.730 121.223 -0.135 0.000 2.081 298 L HA -0.216 4.122 4.340 -0.002 0.000 0.212 298 L C 1.974 178.755 176.870 -0.149 0.000 1.080 298 L CA 1.671 56.426 54.840 -0.141 0.000 0.754 298 L CB -0.470 41.513 42.059 -0.126 0.000 0.893 298 L HN 0.420 nan 8.230 nan 0.000 0.433 299 V N -0.426 119.417 119.914 -0.118 0.000 2.270 299 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 299 V C 2.593 178.632 176.094 -0.092 0.000 1.043 299 V CA 1.748 63.989 62.300 -0.098 0.000 1.014 299 V CB -0.820 30.961 31.823 -0.069 0.000 0.645 299 V HN 0.521 nan 8.190 nan 0.000 0.447 300 E N 0.555 120.705 120.200 -0.083 0.000 2.085 300 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 300 E C 2.087 178.643 176.600 -0.072 0.000 0.994 300 E CA 1.623 57.983 56.400 -0.068 0.000 0.801 300 E CB -0.492 29.168 29.700 -0.067 0.000 0.743 300 E HN 0.505 nan 8.360 nan 0.000 0.453 301 L N -0.355 120.809 121.223 -0.098 0.000 2.017 301 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 301 L C 2.381 179.185 176.870 -0.110 0.000 1.073 301 L CA 1.419 56.203 54.840 -0.094 0.000 0.745 301 L CB -0.633 41.359 42.059 -0.112 0.000 0.894 301 L HN 0.337 nan 8.230 nan 0.000 0.432 302 A N 0.198 122.888 122.820 -0.218 0.000 1.873 302 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 302 A C 2.138 179.697 177.584 -0.041 0.000 1.193 302 A CA 1.996 53.840 52.037 -0.321 0.000 0.629 302 A CB -0.997 17.765 19.000 -0.397 0.000 0.826 302 A HN 0.459 nan 8.150 nan 0.000 0.447 303 L N -1.029 120.175 121.223 -0.032 0.000 2.021 303 L HA -0.290 4.049 4.340 -0.002 0.000 0.215 303 L C 2.910 179.802 176.870 0.035 0.000 1.074 303 L CA 1.622 56.471 54.840 0.014 0.000 0.760 303 L CB -0.639 41.416 42.059 -0.005 0.000 0.889 303 L HN 0.307 nan 8.230 nan 0.000 0.433 304 R N -0.075 120.438 120.500 0.023 0.000 2.094 304 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 304 R C 2.254 178.597 176.300 0.071 0.000 1.137 304 R CA 1.384 57.506 56.100 0.036 0.000 0.943 304 R CB -1.419 28.895 30.300 0.024 0.000 0.850 304 R HN 0.249 nan 8.270 nan 0.000 0.433 305 V N 1.487 121.472 119.914 0.118 0.000 2.252 305 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 305 V C 2.543 178.722 176.094 0.141 0.000 1.056 305 V CA 2.145 64.553 62.300 0.180 0.000 1.022 305 V CB -1.004 31.051 31.823 0.387 0.000 0.641 305 V HN 0.393 nan 8.190 nan 0.000 0.445 306 A N -0.785 122.132 122.820 0.161 0.000 2.015 306 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 306 A C 2.082 179.697 177.584 0.052 0.000 1.163 306 A CA 1.641 53.736 52.037 0.096 0.000 0.646 306 A CB -0.352 18.719 19.000 0.117 0.000 0.806 306 A HN 0.664 nan 8.150 nan 0.000 0.448 307 E N -1.617 118.614 120.200 0.051 0.000 2.472 307 E HA 0.293 4.642 4.350 -0.002 0.000 0.196 307 E C 0.778 177.396 176.600 0.030 0.000 1.033 307 E CA 0.207 56.626 56.400 0.032 0.000 0.886 307 E CB 0.118 29.834 29.700 0.026 0.000 0.944 307 E HN 0.674 nan 8.360 nan 0.000 0.492 308 G N 2.306 111.130 108.800 0.039 0.000 2.291 308 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.271 308 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.271 308 G C 0.173 175.092 174.900 0.032 0.000 1.099 308 G CA -0.002 45.120 45.100 0.036 0.000 0.919 308 G HN 0.198 nan 8.290 nan 0.000 0.496 309 R N -0.950 119.571 120.500 0.035 0.000 2.727 309 R HA 0.346 4.685 4.340 -0.002 0.000 0.410 309 R C 1.704 178.022 176.300 0.030 0.000 1.101 309 R CA -0.565 55.551 56.100 0.027 0.000 1.045 309 R CB 0.227 30.539 30.300 0.019 0.000 1.380 309 R HN 0.270 nan 8.270 nan 0.000 0.587 310 L N 0.894 122.142 121.223 0.041 0.000 2.156 310 L HA 0.078 4.416 4.340 -0.002 0.000 0.208 310 L C 2.099 178.991 176.870 0.037 0.000 1.095 310 L CA 1.642 56.510 54.840 0.046 0.000 0.770 310 L CB -0.180 41.918 42.059 0.066 0.000 0.914 310 L HN 0.312 nan 8.230 nan 0.000 0.439 311 A N -0.649 122.191 122.820 0.033 0.000 2.076 311 A HA -0.051 4.268 4.320 -0.002 0.000 0.220 311 A C 1.913 179.510 177.584 0.022 0.000 1.160 311 A CA 1.269 53.323 52.037 0.028 0.000 0.653 311 A CB -1.192 17.823 19.000 0.026 0.000 0.801 311 A HN 0.489 nan 8.150 nan 0.000 0.455 312 G N -0.726 108.084 108.800 0.017 0.000 3.591 312 G HA2 0.445 4.404 3.960 -0.002 0.000 0.282 312 G HA3 0.445 4.404 3.960 -0.002 0.000 0.282 312 G C 0.057 174.959 174.900 0.004 0.000 1.238 312 G CA 0.556 45.661 45.100 0.010 0.000 0.993 312 G HN 0.342 nan 8.290 nan 0.000 0.542 313 T N -0.469 114.088 114.554 0.007 0.000 2.812 313 T HA 0.724 5.072 4.350 -0.002 0.000 0.294 313 T C -1.122 173.577 174.700 -0.002 0.000 1.159 313 T CA -0.846 61.251 62.100 -0.005 0.000 1.008 313 T CB 2.060 70.922 68.868 -0.011 0.000 1.289 313 T HN 0.140 nan 8.240 nan 0.000 0.514 314 R N 0.909 121.396 120.500 -0.021 0.000 2.569 314 R HA 0.427 4.765 4.340 -0.002 0.000 0.293 314 R C -1.006 175.251 176.300 -0.070 0.000 1.186 314 R CA -0.480 55.610 56.100 -0.017 0.000 0.956 314 R CB 0.402 30.698 30.300 -0.007 0.000 1.196 314 R HN 0.510 nan 8.270 nan 0.000 0.444 315 L N 1.913 123.088 121.223 -0.079 0.000 2.540 315 L HA 0.198 4.537 4.340 -0.002 0.000 0.276 315 L C -0.014 176.638 176.870 -0.364 0.000 1.212 315 L CA 0.538 55.216 54.840 -0.271 0.000 0.893 315 L CB 0.422 42.371 42.059 -0.184 0.000 1.138 315 L HN 0.587 nan 8.230 nan 0.000 0.491 316 S N 1.707 117.070 115.700 -0.562 0.000 2.513 316 S HA 0.657 5.126 4.470 -0.002 0.000 0.299 316 S C -1.089 173.149 174.600 -0.604 0.000 1.087 316 S CA -0.704 57.266 58.200 -0.383 0.000 1.012 316 S CB 1.390 64.479 63.200 -0.185 0.000 1.044 316 S HN 0.416 nan 8.310 nan 0.000 0.485 317 W N 1.166 122.479 121.300 0.021 0.000 2.929 317 W HA 0.566 5.225 4.660 -0.001 0.000 0.345 317 W C 0.112 176.644 176.519 0.022 0.000 1.151 317 W CA -1.058 56.302 57.345 0.025 0.000 1.111 317 W CB 0.741 30.219 29.460 0.029 0.000 1.449 317 W HN 0.363 nan 8.180 nan 0.000 0.572 318 K N 0.427 120.994 120.400 0.279 0.000 2.118 318 K HA 0.169 4.487 4.320 -0.002 0.000 0.240 318 K C -0.322 176.363 176.600 0.142 0.000 1.035 318 K CA -0.448 55.936 56.287 0.161 0.000 0.899 318 K CB 0.380 32.960 32.500 0.134 0.000 1.085 318 K HN 0.280 nan 8.250 nan 0.000 0.498 319 E N 0.339 120.594 120.200 0.091 0.000 2.280 319 E HA 0.231 4.580 4.350 -0.002 0.000 0.279 319 E C -0.192 176.438 176.600 0.051 0.000 1.325 319 E CA -0.190 56.251 56.400 0.067 0.000 1.486 319 E CB 0.659 30.389 29.700 0.050 0.000 1.466 319 E HN 0.700 nan 8.360 nan 0.000 0.473 320 G N -0.723 108.109 108.800 0.053 0.000 2.635 320 G HA2 0.760 4.719 3.960 -0.002 0.000 0.194 320 G HA3 0.760 4.719 3.960 -0.002 0.000 0.194 320 G C -1.277 173.637 174.900 0.024 0.000 1.198 320 G CA -0.023 45.098 45.100 0.034 0.000 0.972 320 G HN 0.317 nan 8.290 nan 0.000 0.520 321 A N -1.633 121.199 122.820 0.021 0.000 2.609 321 A HA 1.025 5.344 4.320 -0.002 0.000 0.291 321 A C -0.853 176.739 177.584 0.013 0.000 1.096 321 A CA 0.235 52.279 52.037 0.012 0.000 0.684 321 A CB 1.330 20.332 19.000 0.005 0.000 1.282 321 A HN 2.389 nan 8.150 nan 0.000 0.412 322 A N -0.299 122.527 122.820 0.011 0.000 2.422 322 A HA 0.908 5.227 4.320 -0.002 0.000 0.302 322 A C -0.491 177.094 177.584 0.003 0.000 1.041 322 A CA 0.082 52.118 52.037 -0.000 0.000 0.708 322 A CB 1.436 20.442 19.000 0.009 0.000 1.257 322 A HN 2.503 nan 8.150 nan 0.000 0.414 323 A N 0.852 123.659 122.820 -0.022 0.000 2.357 323 A HA 0.601 4.920 4.320 -0.002 0.000 0.295 323 A C -0.535 177.013 177.584 -0.060 0.000 1.121 323 A CA -0.340 51.685 52.037 -0.020 0.000 0.742 323 A CB 0.526 19.510 19.000 -0.026 0.000 1.181 323 A HN 1.847 nan 8.150 nan 0.000 0.454 324 C N 3.217 122.503 119.300 -0.024 0.000 2.350 324 C HA 0.769 5.228 4.460 -0.002 0.000 0.348 324 C C -0.319 174.641 174.990 -0.050 0.000 1.260 324 C CA -0.077 58.924 59.018 -0.029 0.000 1.966 324 C CB -0.013 27.750 27.740 0.038 0.000 2.380 324 C HN 0.703 nan 8.230 nan 0.000 0.535 325 V N 7.349 127.212 119.914 -0.086 0.000 2.407 325 V HA 0.337 4.456 4.120 -0.002 0.000 0.291 325 V C -0.023 176.064 176.094 -0.012 0.000 1.018 325 V CA -0.494 61.756 62.300 -0.084 0.000 0.842 325 V CB 1.427 33.112 31.823 -0.228 0.000 0.996 325 V HN 0.775 nan 8.190 nan 0.000 0.426 326 V N 6.435 126.380 119.914 0.051 0.000 2.614 326 V HA 0.269 4.388 4.120 -0.002 0.000 0.291 326 V C 0.299 176.453 176.094 0.099 0.000 1.049 326 V CA -0.139 62.205 62.300 0.073 0.000 1.038 326 V CB 1.305 33.182 31.823 0.089 0.000 0.980 326 V HN 0.657 nan 8.190 nan 0.000 0.481 327 L N 5.161 126.442 121.223 0.097 0.000 2.599 327 L HA 0.524 4.862 4.340 -0.002 0.000 0.241 327 L C 0.662 177.677 176.870 0.242 0.000 1.207 327 L CA -0.283 54.646 54.840 0.148 0.000 0.987 327 L CB 0.576 42.737 42.059 0.169 0.000 1.318 327 L HN 0.753 nan 8.230 nan 0.000 0.458 328 A N 1.267 124.154 122.820 0.111 0.000 2.386 328 A HA 0.676 4.995 4.320 -0.002 0.000 0.246 328 A C 0.643 178.290 177.584 0.105 0.000 1.089 328 A CA 0.068 52.127 52.037 0.036 0.000 0.790 328 A CB 0.545 19.489 19.000 -0.094 0.000 1.042 328 A HN 0.624 nan 8.150 nan 0.000 0.497 329 A N 1.712 124.647 122.820 0.191 0.000 2.322 329 A HA 0.617 4.936 4.320 -0.002 0.000 0.269 329 A C -2.278 175.379 177.584 0.121 0.000 1.094 329 A CA -1.595 50.597 52.037 0.258 0.000 0.807 329 A CB -0.240 18.934 19.000 0.291 0.000 1.047 329 A HN 0.656 nan 8.150 nan 0.000 0.487 330 P HA 0.229 nan 4.420 nan 0.000 0.270 330 P C 0.674 178.026 177.300 0.087 0.000 1.242 330 P CA 1.350 64.477 63.100 0.045 0.000 0.768 330 P CB 0.664 32.370 31.700 0.011 0.000 0.820 331 G N 2.659 111.519 108.800 0.100 0.000 2.367 331 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.181 331 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.181 331 G C -0.353 174.628 174.900 0.135 0.000 1.000 331 G CA -0.567 44.590 45.100 0.095 0.000 0.693 331 G HN 0.507 nan 8.290 nan 0.000 0.480 332 Y N 3.624 123.946 120.300 0.036 0.000 2.497 332 Y HA 0.499 5.048 4.550 -0.002 0.000 0.334 332 Y C -1.010 174.908 175.900 0.031 0.000 1.199 332 Y CA -0.919 57.206 58.100 0.042 0.000 1.425 332 Y CB 1.451 39.946 38.460 0.058 0.000 1.291 332 Y HN 0.043 nan 8.280 nan 0.000 0.562 333 P HA 0.051 nan 4.420 nan 0.000 0.275 333 P C 0.514 177.727 177.300 -0.145 0.000 1.310 333 P CA 0.385 63.114 63.100 -0.618 0.000 0.904 333 P CB 0.696 31.803 31.700 -0.987 0.000 1.381 334 E N 1.585 121.731 120.200 -0.090 0.000 2.006 334 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 334 E C 0.483 177.092 176.600 0.015 0.000 0.993 334 E CA 1.235 57.617 56.400 -0.032 0.000 0.808 334 E CB -0.488 29.194 29.700 -0.029 0.000 0.764 334 E HN -0.003 nan 8.360 nan 0.000 0.449 335 S N 0.931 116.652 115.700 0.035 0.000 2.216 335 S HA 0.341 4.810 4.470 -0.002 0.000 0.156 335 S C -2.764 171.882 174.600 0.076 0.000 1.665 335 S CA -1.503 56.727 58.200 0.050 0.000 1.262 335 S CB 0.540 63.760 63.200 0.032 0.000 1.207 335 S HN 0.081 nan 8.310 nan 0.000 0.427 336 P HA 0.123 nan 4.420 nan 0.000 0.263 336 P C -0.458 176.902 177.300 0.100 0.000 1.195 336 P CA -0.342 62.842 63.100 0.140 0.000 0.762 336 P CB 0.329 32.139 31.700 0.184 0.000 0.799 337 R N 3.249 123.808 120.500 0.099 0.000 2.347 337 R HA 0.197 4.536 4.340 -0.002 0.000 0.304 337 R C 0.913 177.266 176.300 0.089 0.000 1.072 337 R CA 0.263 56.412 56.100 0.083 0.000 0.980 337 R CB 0.187 30.536 30.300 0.081 0.000 0.986 337 R HN 0.445 nan 8.270 nan 0.000 0.448 338 K N 0.597 121.035 120.400 0.064 0.000 2.419 338 K HA 0.512 4.831 4.320 -0.002 0.000 0.246 338 K C 0.995 177.619 176.600 0.040 0.000 1.037 338 K CA -0.395 55.922 56.287 0.049 0.000 0.982 338 K CB 0.711 33.231 32.500 0.033 0.000 1.283 338 K HN 0.546 nan 8.250 nan 0.000 0.500 339 G N 0.436 109.247 108.800 0.018 0.000 2.412 339 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.252 339 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.252 339 G C 0.372 175.277 174.900 0.008 0.000 1.038 339 G CA 0.214 45.320 45.100 0.010 0.000 0.628 339 G HN 0.492 nan 8.290 nan 0.000 0.531 340 I N 3.668 124.261 120.570 0.037 0.000 3.492 340 I HA -0.034 4.135 4.170 -0.002 0.000 0.310 340 I C -1.372 174.741 176.117 -0.007 0.000 1.254 340 I CA -0.092 61.246 61.300 0.063 0.000 1.378 340 I CB -0.941 37.175 38.000 0.192 0.000 1.457 340 I HN 0.173 nan 8.210 nan 0.000 0.524 341 P HA 0.206 nan 4.420 nan 0.000 0.271 341 P C -0.599 176.695 177.300 -0.011 0.000 1.226 341 P CA -0.033 63.057 63.100 -0.015 0.000 0.765 341 P CB 0.878 32.580 31.700 0.005 0.000 0.835 342 L N 1.216 122.402 121.223 -0.062 0.000 2.350 342 L HA 0.711 5.050 4.340 -0.002 0.000 0.260 342 L C -0.583 176.307 176.870 0.034 0.000 1.015 342 L CA -1.096 53.716 54.840 -0.047 0.000 0.821 342 L CB 2.606 44.511 42.059 -0.257 0.000 1.370 342 L HN 0.388 nan 8.230 nan 0.000 0.416 343 H N 0.660 119.702 119.070 -0.047 0.000 2.589 343 H HA 0.678 5.233 4.556 -0.002 0.000 0.351 343 H C -1.860 173.461 175.328 -0.013 0.000 1.074 343 H CA -0.955 55.080 56.048 -0.022 0.000 1.203 343 H CB 2.636 32.396 29.762 -0.003 0.000 1.558 343 H HN 0.639 nan 8.280 nan 0.000 0.522 344 V N 7.982 128.000 119.914 0.173 0.000 2.380 344 V HA 0.386 4.505 4.120 -0.002 0.000 0.286 344 V C -2.498 173.645 176.094 0.081 0.000 1.015 344 V CA -1.585 60.731 62.300 0.027 0.000 0.834 344 V CB 1.436 33.314 31.823 0.090 0.000 1.009 344 V HN 0.716 nan 8.190 nan 0.000 0.428 345 P HA 0.249 nan 4.420 nan 0.000 0.274 345 P C -0.506 176.873 177.300 0.131 0.000 1.237 345 P CA -0.249 62.881 63.100 0.051 0.000 0.793 345 P CB 0.658 32.324 31.700 -0.057 0.000 0.977 346 E N 2.496 122.751 120.200 0.092 0.000 2.558 346 E HA 0.044 4.393 4.350 -0.002 0.000 0.255 346 E C -1.945 174.637 176.600 -0.030 0.000 0.968 346 E CA -1.321 55.096 56.400 0.027 0.000 0.939 346 E CB -0.911 28.804 29.700 0.025 0.000 0.921 346 E HN 0.368 nan 8.360 nan 0.000 0.477 347 P HA 0.306 nan 4.420 nan 0.000 0.278 347 P C -2.472 174.683 177.300 -0.241 0.000 1.238 347 P CA -1.474 61.359 63.100 -0.445 0.000 0.794 347 P CB 0.179 31.469 31.700 -0.683 0.000 0.955 348 P HA 0.175 nan 4.420 nan 0.000 0.274 348 P C -0.209 177.022 177.300 -0.115 0.000 1.246 348 P CA -0.206 62.835 63.100 -0.097 0.000 0.795 348 P CB 0.272 31.946 31.700 -0.044 0.000 1.006 349 E N 0.751 120.910 120.200 -0.069 0.000 2.502 349 E HA 0.218 4.567 4.350 -0.002 0.000 0.261 349 E C 1.141 177.698 176.600 -0.072 0.000 0.974 349 E CA 1.699 58.063 56.400 -0.060 0.000 0.936 349 E CB -0.699 28.983 29.700 -0.031 0.000 0.926 349 E HN 0.690 nan 8.360 nan 0.000 0.459 350 G N 2.243 110.994 108.800 -0.081 0.000 2.176 350 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.232 350 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.232 350 G C -0.318 174.500 174.900 -0.136 0.000 0.986 350 G CA -0.019 45.032 45.100 -0.083 0.000 0.643 350 G HN 0.642 nan 8.290 nan 0.000 0.522 351 V N 1.844 121.635 119.914 -0.206 0.000 2.524 351 V HA 0.601 4.720 4.120 -0.002 0.000 0.297 351 V C 0.228 176.082 176.094 -0.398 0.000 1.035 351 V CA -0.790 61.326 62.300 -0.308 0.000 0.867 351 V CB 1.686 33.269 31.823 -0.399 0.000 1.004 351 V HN 0.330 nan 8.190 nan 0.000 0.426 352 L N 4.900 125.848 121.223 -0.459 0.000 2.322 352 L HA 0.727 5.066 4.340 -0.002 0.000 0.279 352 L C -0.616 175.833 176.870 -0.703 0.000 1.036 352 L CA -0.927 53.523 54.840 -0.649 0.000 0.807 352 L CB 1.989 43.499 42.059 -0.915 0.000 1.226 352 L HN 0.319 nan 8.230 nan 0.000 0.433 353 V N 2.966 122.487 119.914 -0.656 0.000 2.376 353 V HA 0.415 4.533 4.120 -0.002 0.000 0.287 353 V C -0.555 175.374 176.094 -0.274 0.000 1.015 353 V CA -0.358 61.711 62.300 -0.385 0.000 0.834 353 V CB 1.315 33.053 31.823 -0.142 0.000 1.001 353 V HN 0.354 nan 8.190 nan 0.000 0.428 354 F N 2.604 122.545 119.950 -0.015 0.000 2.470 354 F HA 0.563 5.089 4.527 -0.002 0.000 0.329 354 F C 0.732 176.757 175.800 0.376 0.000 1.072 354 F CA -0.893 57.167 58.000 0.100 0.000 0.989 354 F CB 1.081 40.008 39.000 -0.121 0.000 1.193 354 F HN 0.431 nan 8.300 nan 0.000 0.481 355 H N 0.624 120.001 119.070 0.511 0.000 2.458 355 H HA 0.563 5.118 4.556 -0.002 0.000 0.330 355 H C -0.166 175.249 175.328 0.145 0.000 1.111 355 H CA -0.415 55.753 56.048 0.200 0.000 1.245 355 H CB 1.792 31.598 29.762 0.074 0.000 1.456 355 H HN 0.753 nan 8.280 nan 0.000 0.488 356 A N 2.556 125.469 122.820 0.156 0.000 2.419 356 A HA 0.335 4.654 4.320 -0.002 0.000 0.233 356 A C 1.055 178.662 177.584 0.038 0.000 1.217 356 A CA 0.394 52.486 52.037 0.090 0.000 0.944 356 A CB 0.659 19.694 19.000 0.059 0.000 1.025 356 A HN 0.761 nan 8.150 nan 0.000 0.524 357 G N 0.578 109.385 108.800 0.011 0.000 3.876 357 G HA2 0.442 4.401 3.960 -0.002 0.000 0.249 357 G HA3 0.442 4.401 3.960 -0.002 0.000 0.249 357 G C -0.530 174.335 174.900 -0.057 0.000 3.894 357 G CA 0.359 45.449 45.100 -0.017 0.000 0.527 357 G HN 0.786 nan 8.290 nan 0.000 0.244 358 T N -1.666 112.874 114.554 -0.023 0.000 2.886 358 T HA 0.859 5.208 4.350 -0.002 0.000 0.292 358 T C -0.594 174.107 174.700 0.002 0.000 1.012 358 T CA -0.898 61.172 62.100 -0.050 0.000 0.982 358 T CB 3.071 71.893 68.868 -0.077 0.000 1.018 358 T HN 0.328 nan 8.240 nan 0.000 0.451 359 R N 0.360 120.849 120.500 -0.018 0.000 2.867 359 R HA 0.740 5.079 4.340 -0.002 0.000 0.268 359 R C -1.064 175.233 176.300 -0.006 0.000 1.014 359 R CA -1.119 54.978 56.100 -0.004 0.000 0.946 359 R CB 1.719 32.014 30.300 -0.008 0.000 1.208 359 R HN 0.761 nan 8.270 nan 0.000 0.477 360 R N 0.982 121.482 120.500 -0.000 0.000 2.246 360 R HA 0.214 4.552 4.340 -0.002 0.000 0.332 360 R C -0.422 175.876 176.300 -0.004 0.000 0.974 360 R CA -0.354 55.745 56.100 -0.002 0.000 0.837 360 R CB 0.764 31.066 30.300 0.002 0.000 1.145 360 R HN 0.631 nan 8.270 nan 0.000 0.467 361 E N 3.045 123.241 120.200 -0.007 0.000 2.368 361 E HA 0.279 4.628 4.350 -0.002 0.000 0.188 361 E C 0.666 177.263 176.600 -0.005 0.000 1.061 361 E CA 0.283 56.679 56.400 -0.006 0.000 0.933 361 E CB 0.872 30.568 29.700 -0.006 0.000 1.091 361 E HN 0.786 nan 8.360 nan 0.000 0.458 362 G N -0.439 108.358 108.800 -0.005 0.000 1.849 362 G HA2 0.012 3.971 3.960 -0.002 0.000 0.066 362 G HA3 0.012 3.971 3.960 -0.002 0.000 0.066 362 G C 0.890 175.786 174.900 -0.005 0.000 0.986 362 G CA -0.163 44.935 45.100 -0.004 0.000 1.081 362 G HN 0.376 nan 8.290 nan 0.000 0.306 363 G N 0.178 108.973 108.800 -0.009 0.000 2.748 363 G HA2 0.381 4.340 3.960 -0.002 0.000 0.204 363 G HA3 0.381 4.340 3.960 -0.002 0.000 0.204 363 G C 0.771 175.662 174.900 -0.015 0.000 1.095 363 G CA 0.181 45.274 45.100 -0.011 0.000 0.775 363 G HN 0.470 nan 8.290 nan 0.000 0.531 364 R N -0.361 120.129 120.500 -0.017 0.000 2.543 364 R HA 0.544 4.883 4.340 -0.002 0.000 0.268 364 R C -1.115 175.177 176.300 -0.014 0.000 1.067 364 R CA -0.651 55.436 56.100 -0.022 0.000 1.142 364 R CB 1.505 31.791 30.300 -0.024 0.000 1.110 364 R HN 0.163 nan 8.270 nan 0.000 0.549 365 L N 2.010 123.224 121.223 -0.015 0.000 2.309 365 L HA 0.457 4.796 4.340 -0.002 0.000 0.282 365 L C -0.783 176.060 176.870 -0.045 0.000 1.036 365 L CA -0.420 54.410 54.840 -0.016 0.000 0.806 365 L CB 1.748 43.812 42.059 0.007 0.000 1.220 365 L HN 0.467 nan 8.230 nan 0.000 0.429 366 V N 1.205 121.082 119.914 -0.060 0.000 3.078 366 V HA 0.790 4.908 4.120 -0.002 0.000 0.311 366 V C -0.103 175.914 176.094 -0.128 0.000 1.138 366 V CA -0.259 61.991 62.300 -0.085 0.000 1.007 366 V CB 1.433 33.229 31.823 -0.046 0.000 1.045 366 V HN 0.970 nan 8.190 nan 0.000 0.432 367 S N 1.256 116.857 115.700 -0.165 0.000 2.585 367 S HA 0.781 5.250 4.470 -0.002 0.000 0.273 367 S C 0.094 174.644 174.600 -0.085 0.000 1.339 367 S CA 0.088 58.173 58.200 -0.190 0.000 1.028 367 S CB 1.119 64.200 63.200 -0.198 0.000 0.906 367 S HN 2.603 nan 8.310 nan 0.000 0.528 368 A N 1.313 124.093 122.820 -0.068 0.000 2.604 368 A HA 0.748 5.067 4.320 -0.002 0.000 0.285 368 A C 0.298 177.874 177.584 -0.014 0.000 1.095 368 A CA -0.103 51.919 52.037 -0.026 0.000 0.842 368 A CB 0.121 19.108 19.000 -0.021 0.000 1.385 368 A HN 2.535 nan 8.150 nan 0.000 0.404 369 G N 0.484 109.288 108.800 0.007 0.000 2.525 369 G HA2 0.396 4.355 3.960 -0.002 0.000 0.685 369 G HA3 0.396 4.355 3.960 -0.002 0.000 0.685 369 G C 0.850 175.755 174.900 0.007 0.000 1.290 369 G CA 0.248 45.358 45.100 0.016 0.000 0.915 369 G HN 1.832 nan 8.290 nan 0.000 0.548 370 G N -0.142 108.658 108.800 0.000 0.000 2.666 370 G HA2 0.077 4.036 3.960 -0.002 0.000 0.215 370 G HA3 0.077 4.036 3.960 -0.002 0.000 0.215 370 G C 0.870 175.506 174.900 -0.440 0.000 1.294 370 G CA 1.183 46.211 45.100 -0.119 0.000 0.811 370 G HN 0.810 nan 8.290 nan 0.000 0.594 371 R N -0.250 119.909 120.500 -0.569 0.000 2.389 371 R HA 0.388 4.727 4.340 -0.002 0.000 0.295 371 R C 0.606 176.830 176.300 -0.126 0.000 1.075 371 R CA -0.495 55.377 56.100 -0.380 0.000 1.005 371 R CB 1.867 31.987 30.300 -0.301 0.000 0.987 371 R HN 0.166 nan 8.270 nan 0.000 0.452 372 V N 3.682 123.580 119.914 -0.026 0.000 2.743 372 V HA 0.152 4.270 4.120 -0.002 0.000 0.237 372 V C 0.633 176.668 176.094 -0.099 0.000 1.113 372 V CA 0.689 62.942 62.300 -0.078 0.000 1.141 372 V CB 0.134 31.832 31.823 -0.208 0.000 0.873 372 V HN 0.509 nan 8.190 nan 0.000 0.486 373 L N 0.135 121.343 121.223 -0.025 0.000 2.301 373 L HA 0.524 4.863 4.340 -0.002 0.000 0.264 373 L C -0.880 176.021 176.870 0.052 0.000 1.016 373 L CA -0.370 54.454 54.840 -0.027 0.000 0.821 373 L CB 2.062 44.082 42.059 -0.065 0.000 1.346 373 L HN 0.215 nan 8.230 nan 0.000 0.429 374 N N 0.058 118.806 118.700 0.080 0.000 2.410 374 N HA 0.475 5.214 4.740 -0.002 0.000 0.287 374 N C -1.513 173.997 175.510 0.000 0.000 1.044 374 N CA -0.469 52.626 53.050 0.074 0.000 0.881 374 N CB 2.797 41.389 38.487 0.174 0.000 1.405 374 N HN 0.101 nan 8.380 nan 0.000 0.490 375 V N 2.704 122.593 119.914 -0.043 0.000 2.417 375 V HA 0.426 4.544 4.120 -0.002 0.000 0.291 375 V C -0.233 175.769 176.094 -0.152 0.000 1.024 375 V CA -0.617 61.630 62.300 -0.089 0.000 0.861 375 V CB 1.699 33.510 31.823 -0.020 0.000 0.985 375 V HN 0.324 nan 8.190 nan 0.000 0.436 376 V N 4.005 123.778 119.914 -0.236 0.000 2.349 376 V HA 0.568 4.687 4.120 -0.002 0.000 0.284 376 V C 0.728 176.696 176.094 -0.210 0.000 1.014 376 V CA -0.526 61.644 62.300 -0.216 0.000 0.826 376 V CB 1.541 33.202 31.823 -0.269 0.000 1.009 376 V HN 0.947 nan 8.190 nan 0.000 0.431 377 G N 4.599 113.307 108.800 -0.154 0.000 2.403 377 G HA2 0.513 4.472 3.960 -0.002 0.000 0.259 377 G HA3 0.513 4.472 3.960 -0.002 0.000 0.259 377 G C -0.942 173.904 174.900 -0.089 0.000 1.244 377 G CA -0.193 44.835 45.100 -0.120 0.000 0.849 377 G HN 0.450 nan 8.290 nan 0.000 0.532 378 L N 2.343 123.518 121.223 -0.080 0.000 2.342 378 L HA 0.705 5.044 4.340 -0.002 0.000 0.276 378 L C 0.624 177.479 176.870 -0.024 0.000 0.997 378 L CA -0.250 54.561 54.840 -0.047 0.000 0.838 378 L CB 1.507 43.533 42.059 -0.054 0.000 1.224 378 L HN 0.728 nan 8.230 nan 0.000 0.416 379 G N 2.025 110.820 108.800 -0.008 0.000 2.680 379 G HA2 0.600 4.559 3.960 -0.002 0.000 0.290 379 G HA3 0.600 4.559 3.960 -0.002 0.000 0.290 379 G C -0.135 174.771 174.900 0.010 0.000 1.355 379 G CA -0.621 44.480 45.100 0.001 0.000 0.903 379 G HN 0.286 nan 8.290 nan 0.000 0.474 380 R N 0.468 120.975 120.500 0.012 0.000 2.466 380 R HA 0.305 4.644 4.340 -0.002 0.000 0.279 380 R C -0.476 175.831 176.300 0.011 0.000 0.976 380 R CA -0.303 55.806 56.100 0.015 0.000 1.081 380 R CB -0.011 30.298 30.300 0.016 0.000 1.215 380 R HN 0.575 nan 8.270 nan 0.000 0.546 381 D N -0.229 120.177 120.400 0.010 0.000 2.886 381 D HA -0.003 4.635 4.640 -0.002 0.000 0.216 381 D C 0.488 176.794 176.300 0.010 0.000 1.256 381 D CA -0.528 53.476 54.000 0.008 0.000 0.844 381 D CB 1.720 42.525 40.800 0.009 0.000 1.669 381 D HN -0.133 nan 8.370 nan 0.000 0.513 382 L N 4.799 126.027 121.223 0.009 0.000 2.013 382 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 382 L C 2.183 179.071 176.870 0.030 0.000 1.073 382 L CA 2.076 56.926 54.840 0.018 0.000 0.753 382 L CB -0.447 41.621 42.059 0.016 0.000 0.890 382 L HN 0.484 nan 8.230 nan 0.000 0.432 383 K N -0.691 119.727 120.400 0.030 0.000 2.044 383 K HA -0.280 4.039 4.320 -0.002 0.000 0.210 383 K C 2.100 178.725 176.600 0.042 0.000 1.049 383 K CA 1.986 58.298 56.287 0.042 0.000 0.927 383 K CB -0.313 32.206 32.500 0.032 0.000 0.713 383 K HN 0.496 nan 8.250 nan 0.000 0.443 384 E N 0.530 120.746 120.200 0.028 0.000 2.097 384 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 384 E C 1.938 178.549 176.600 0.019 0.000 1.000 384 E CA 1.227 57.641 56.400 0.023 0.000 0.804 384 E CB -0.063 29.645 29.700 0.014 0.000 0.740 384 E HN 0.344 nan 8.360 nan 0.000 0.454 385 A N 1.055 123.882 122.820 0.013 0.000 1.851 385 A HA -0.208 4.110 4.320 -0.002 0.000 0.216 385 A C 2.239 179.822 177.584 -0.002 0.000 1.195 385 A CA 1.656 53.690 52.037 -0.004 0.000 0.622 385 A CB -0.947 18.052 19.000 -0.002 0.000 0.831 385 A HN 0.327 nan 8.150 nan 0.000 0.444 386 L N -0.838 120.404 121.223 0.032 0.000 2.079 386 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 386 L C 2.642 179.595 176.870 0.139 0.000 1.081 386 L CA 1.836 56.721 54.840 0.074 0.000 0.752 386 L CB -0.597 41.556 42.059 0.156 0.000 0.896 386 L HN 0.502 nan 8.230 nan 0.000 0.433 387 E N -0.277 119.992 120.200 0.115 0.000 2.028 387 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 387 E C 2.367 179.024 176.600 0.096 0.000 0.988 387 E CA 0.919 57.393 56.400 0.124 0.000 0.799 387 E CB -0.037 29.710 29.700 0.078 0.000 0.755 387 E HN 0.363 nan 8.360 nan 0.000 0.447 388 R N 0.506 121.033 120.500 0.046 0.000 2.083 388 R HA -0.163 4.176 4.340 -0.002 0.000 0.237 388 R C 2.411 178.728 176.300 0.029 0.000 1.137 388 R CA 1.264 57.380 56.100 0.026 0.000 0.951 388 R CB -0.428 29.864 30.300 -0.014 0.000 0.851 388 R HN 0.130 nan 8.270 nan 0.000 0.434 389 A N 0.402 123.206 122.820 -0.027 0.000 1.883 389 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 389 A C 1.840 179.369 177.584 -0.093 0.000 1.186 389 A CA 1.334 53.311 52.037 -0.100 0.000 0.624 389 A CB -0.695 18.165 19.000 -0.234 0.000 0.822 389 A HN 0.322 nan 8.150 nan 0.000 0.444 390 Y N -0.395 119.929 120.300 0.040 0.000 2.395 390 Y HA 0.126 4.675 4.550 -0.002 0.000 0.293 390 Y C 2.736 178.651 175.900 0.025 0.000 1.123 390 Y CA 0.310 58.431 58.100 0.036 0.000 1.227 390 Y CB -0.429 38.066 38.460 0.058 0.000 1.012 390 Y HN 0.323 nan 8.280 nan 0.000 0.552 391 A N -1.431 121.494 122.820 0.176 0.000 2.121 391 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 391 A C 1.807 179.452 177.584 0.101 0.000 1.154 391 A CA 1.305 53.413 52.037 0.118 0.000 0.679 391 A CB -0.822 18.236 19.000 0.097 0.000 0.795 391 A HN 0.585 nan 8.150 nan 0.000 0.458 392 Y N -0.436 119.851 120.300 -0.023 0.000 2.396 392 Y HA 0.160 4.709 4.550 -0.002 0.000 0.292 392 Y C 1.766 177.614 175.900 -0.086 0.000 1.128 392 Y CA 0.404 58.467 58.100 -0.062 0.000 1.194 392 Y CB -0.107 38.297 38.460 -0.093 0.000 1.124 392 Y HN 0.175 nan 8.280 nan 0.000 0.543 393 I N 2.265 122.650 120.570 -0.308 0.000 2.181 393 I HA -0.296 3.873 4.170 -0.002 0.000 0.247 393 I C -0.582 175.281 176.117 -0.424 0.000 1.081 393 I CA 1.686 62.719 61.300 -0.446 0.000 1.340 393 I CB -1.496 36.230 38.000 -0.455 0.000 1.036 393 I HN 0.244 nan 8.210 nan 0.000 0.417 394 P HA -0.141 nan 4.420 nan 0.000 0.234 394 P C 1.022 178.190 177.300 -0.220 0.000 1.167 394 P CA 1.147 64.151 63.100 -0.160 0.000 0.763 394 P CB 0.018 31.683 31.700 -0.057 0.000 0.835 395 Q N -0.391 119.172 119.800 -0.396 0.000 2.297 395 Q HA 0.075 4.414 4.340 -0.002 0.000 0.203 395 Q C 1.041 176.805 176.000 -0.393 0.000 0.931 395 Q CA 0.322 55.903 55.803 -0.370 0.000 0.885 395 Q CB -0.645 27.842 28.738 -0.418 0.000 0.991 395 Q HN 0.173 nan 8.270 nan 0.000 0.498 396 V N 1.644 121.245 119.914 -0.521 0.000 2.694 396 V HA 0.100 4.219 4.120 -0.002 0.000 0.306 396 V C 1.069 177.064 176.094 -0.165 0.000 1.054 396 V CA 0.633 62.735 62.300 -0.330 0.000 1.161 396 V CB 0.745 32.404 31.823 -0.274 0.000 0.916 396 V HN 0.313 nan 8.190 nan 0.000 0.490 397 G N 4.546 113.278 108.800 -0.113 0.000 3.506 397 G HA2 0.324 4.283 3.960 -0.002 0.000 0.268 397 G HA3 0.324 4.283 3.960 -0.002 0.000 0.268 397 G C -0.301 174.669 174.900 0.117 0.000 0.959 397 G CA -0.238 44.864 45.100 0.003 0.000 1.823 397 G HN 0.716 nan 8.290 nan 0.000 0.615 398 F N 3.687 123.600 119.950 -0.063 0.000 2.449 398 F HA 0.332 4.857 4.527 -0.002 0.000 0.344 398 F C -1.888 173.906 175.800 -0.009 0.000 1.180 398 F CA -2.759 55.218 58.000 -0.038 0.000 1.209 398 F CB 1.960 40.923 39.000 -0.061 0.000 1.440 398 F HN 0.199 nan 8.300 nan 0.000 0.526 399 P HA 0.110 nan 4.420 nan 0.000 0.267 399 P C 0.578 177.887 177.300 0.015 0.000 1.209 399 P CA 1.037 64.193 63.100 0.093 0.000 0.763 399 P CB 1.147 32.905 31.700 0.097 0.000 0.816 400 G N 2.162 110.916 108.800 -0.076 0.000 2.143 400 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.249 400 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.249 400 G C 0.369 175.081 174.900 -0.314 0.000 0.981 400 G CA -0.029 44.998 45.100 -0.120 0.000 0.665 400 G HN 0.893 nan 8.290 nan 0.000 0.528 401 A N 0.065 122.554 122.820 -0.552 0.000 2.492 401 A HA 0.586 4.905 4.320 -0.002 0.000 0.254 401 A C 0.700 178.127 177.584 -0.263 0.000 1.091 401 A CA 0.435 51.938 52.037 -0.891 0.000 0.768 401 A CB 0.632 19.000 19.000 -1.054 0.000 1.028 401 A HN 1.243 nan 8.150 nan 0.000 0.498 402 V N 4.609 124.405 119.914 -0.196 0.000 2.389 402 V HA 0.414 4.533 4.120 -0.002 0.000 0.264 402 V C -0.502 175.664 176.094 0.119 0.000 1.049 402 V CA 0.003 62.290 62.300 -0.022 0.000 0.932 402 V CB -0.754 31.088 31.823 0.031 0.000 1.011 402 V HN 0.801 nan 8.190 nan 0.000 0.475 403 Y N 2.969 123.252 120.300 -0.029 0.000 2.358 403 Y HA 0.704 5.252 4.550 -0.002 0.000 0.324 403 Y C -0.220 175.712 175.900 0.053 0.000 1.123 403 Y CA -1.470 56.644 58.100 0.023 0.000 1.067 403 Y CB 0.999 39.471 38.460 0.021 0.000 1.230 403 Y HN 0.481 nan 8.280 nan 0.000 0.429 404 R N 2.380 122.932 120.500 0.086 0.000 2.811 404 R HA 0.189 4.527 4.340 -0.002 0.000 0.265 404 R C 0.525 176.869 176.300 0.074 0.000 1.026 404 R CA -0.025 56.084 56.100 0.016 0.000 1.142 404 R CB 0.554 30.891 30.300 0.062 0.000 1.027 404 R HN 0.910 nan 8.270 nan 0.000 0.465 405 R N 0.306 120.783 120.500 -0.038 0.000 2.344 405 R HA -0.016 4.323 4.340 -0.002 0.000 0.209 405 R C 0.303 176.533 176.300 -0.116 0.000 0.886 405 R CA 0.462 56.492 56.100 -0.117 0.000 1.040 405 R CB 0.508 30.642 30.300 -0.277 0.000 1.114 405 R HN 0.691 nan 8.270 nan 0.000 0.547 406 D N 0.044 120.438 120.400 -0.010 0.000 2.358 406 D HA -0.009 4.629 4.640 -0.002 0.000 0.224 406 D C 0.093 176.429 176.300 0.060 0.000 1.123 406 D CA -0.122 53.889 54.000 0.020 0.000 0.833 406 D CB -0.009 40.807 40.800 0.026 0.000 0.946 406 D HN 0.174 nan 8.370 nan 0.000 0.505 407 I N 0.881 121.473 120.570 0.035 0.000 2.662 407 I HA 0.160 4.329 4.170 -0.002 0.000 0.285 407 I C 1.613 177.729 176.117 -0.001 0.000 1.161 407 I CA 1.211 62.326 61.300 -0.307 0.000 1.415 407 I CB 0.525 38.340 38.000 -0.308 0.000 1.385 407 I HN 0.371 nan 8.210 nan 0.000 0.552 408 G N 5.465 114.356 108.800 0.152 0.000 2.238 408 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 408 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 408 G C 1.363 176.380 174.900 0.194 0.000 0.996 408 G CA -0.284 44.948 45.100 0.220 0.000 0.632 408 G HN 0.534 nan 8.290 nan 0.000 0.503 409 R N 0.544 121.150 120.500 0.178 0.000 2.082 409 R HA -0.022 4.317 4.340 -0.002 0.000 0.234 409 R C 2.664 179.037 176.300 0.122 0.000 1.136 409 R CA 1.786 57.960 56.100 0.123 0.000 0.935 409 R CB -0.490 29.867 30.300 0.095 0.000 0.842 409 R HN 0.499 nan 8.270 nan 0.000 0.430 410 R N 0.160 120.755 120.500 0.158 0.000 2.117 410 R HA -0.134 4.205 4.340 -0.002 0.000 0.243 410 R C 2.297 178.676 176.300 0.133 0.000 1.143 410 R CA 1.520 57.702 56.100 0.135 0.000 0.968 410 R CB -0.412 29.972 30.300 0.140 0.000 0.863 410 R HN 0.245 nan 8.270 nan 0.000 0.444 411 A N 1.399 124.316 122.820 0.162 0.000 1.841 411 A HA -0.108 4.211 4.320 -0.002 0.000 0.214 411 A C 2.225 179.810 177.584 0.002 0.000 1.195 411 A CA 0.967 53.051 52.037 0.078 0.000 0.611 411 A CB -0.644 18.437 19.000 0.135 0.000 0.835 411 A HN 0.168 nan 8.150 nan 0.000 0.443 412 L N -0.396 120.851 121.223 0.040 0.000 2.103 412 L HA -0.260 4.079 4.340 -0.002 0.000 0.215 412 L C 2.471 179.341 176.870 -0.001 0.000 1.080 412 L CA 1.055 55.906 54.840 0.018 0.000 0.764 412 L CB -0.511 41.571 42.059 0.039 0.000 0.890 412 L HN 0.427 nan 8.230 nan 0.000 0.435 413 A N -0.140 122.687 122.820 0.011 0.000 2.233 413 A HA 0.075 4.394 4.320 -0.002 0.000 0.230 413 A C 0.498 178.068 177.584 -0.023 0.000 1.347 413 A CA -0.084 51.954 52.037 0.003 0.000 1.087 413 A CB -0.561 18.452 19.000 0.022 0.000 0.871 413 A HN 0.395 nan 8.150 nan 0.000 0.519 414 R N 0.000 120.466 120.500 -0.057 0.000 2.786 414 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 414 R CA 0.000 56.039 56.100 -0.101 0.000 0.921 414 R CB 0.000 30.261 30.300 -0.064 0.000 0.687 414 R HN 0.000 nan 8.270 nan 0.000 0.535