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 2wr1_1_B DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LcRLSGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIV EKENPVNGLc YPGSFNDYEE DATA SEQUENCE LKHLITSVTH FEKVKILPRD QWTQHTTTGG SRAcAVLDNP SFFRNMVXLT DATA SEQUENCE KKGSNYPIAK RSYNNTSGEQ MLIIWGIHHP NDDAEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSIP EIATRPKVNG QGGRMEFSWT LLETWDVINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEKTL ENcETKcQTP LGAINTTLPF HNIHPLTIGE DATA SEQUENCE cPKYVKSDRL VLATGLRNVP QIXXXGLFGA IAGFIEGGWQ GMVDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE SKAA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.456 176.300 0.259 0.000 2.045 5 D CA 0.000 54.063 54.000 0.105 0.000 0.868 5 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 6 Q N 0.074 120.047 119.800 0.288 0.000 2.482 6 Q HA 0.802 5.191 4.340 0.082 0.000 0.286 6 Q C -1.589 174.624 176.000 0.354 0.000 1.007 6 Q CA -1.023 54.956 55.803 0.294 0.000 0.801 6 Q CB 2.741 31.566 28.738 0.145 0.000 1.455 6 Q HN 0.501 nan 8.270 nan 0.000 0.398 7 I N 1.140 121.907 120.570 0.329 0.000 2.619 7 I HA 0.643 4.862 4.170 0.082 0.000 0.292 7 I C -1.534 174.843 176.117 0.433 0.000 1.100 7 I CA -0.715 60.814 61.300 0.383 0.000 1.043 7 I CB 1.620 39.843 38.000 0.372 0.000 1.239 7 I HN 0.964 nan 8.210 nan 0.000 0.420 8 c N 6.959 125.860 118.600 0.502 0.000 2.561 8 c HA 0.634 5.253 4.570 0.082 0.000 0.319 8 c C -0.374 174.141 174.090 0.707 0.000 1.198 8 c CA -0.648 56.019 56.329 0.563 0.000 1.665 8 c CB 1.185 44.012 42.510 0.527 0.000 2.258 8 c HN 0.468 nan 8.230 nan 0.000 0.493 9 I N 2.404 123.311 120.570 0.561 0.000 2.392 9 I HA 0.768 4.987 4.170 0.082 0.000 0.295 9 I C 0.746 176.849 176.117 -0.023 0.000 0.985 9 I CA 0.573 62.089 61.300 0.359 0.000 1.221 9 I CB 1.053 39.298 38.000 0.409 0.000 1.366 9 I HN 0.940 nan 8.210 nan 0.000 0.467 10 G N 4.655 113.185 108.800 -0.449 0.000 2.682 10 G HA2 0.673 4.682 3.960 0.082 0.000 0.303 10 G HA3 0.673 4.682 3.960 0.082 0.000 0.303 10 G C -1.949 172.579 174.900 -0.619 0.000 1.341 10 G CA -0.521 43.864 45.100 -1.191 0.000 0.784 10 G HN 0.450 nan 8.290 nan 0.000 0.497 11 Y N -2.021 117.888 120.300 -0.651 0.000 2.581 11 Y HA 0.764 5.363 4.550 0.082 0.000 0.345 11 Y C -0.318 175.548 175.900 -0.058 0.000 1.036 11 Y CA -1.582 56.424 58.100 -0.158 0.000 1.042 11 Y CB 0.994 39.410 38.460 -0.073 0.000 1.289 11 Y HN 0.791 nan 8.280 nan 0.000 0.471 12 H N 1.442 120.593 119.070 0.135 0.000 2.848 12 H HA 0.637 5.242 4.556 0.082 0.000 0.341 12 H C -0.838 174.541 175.328 0.085 0.000 1.060 12 H CA 0.442 56.566 56.048 0.128 0.000 1.444 12 H CB 0.663 30.571 29.762 0.244 0.000 1.446 12 H HN 1.011 nan 8.280 nan 0.000 0.583 13 A N 4.564 127.103 122.820 -0.468 0.000 2.430 13 A HA 0.610 4.979 4.320 0.082 0.000 0.300 13 A C -0.778 176.435 177.584 -0.619 0.000 1.124 13 A CA -0.382 51.402 52.037 -0.422 0.000 0.766 13 A CB 1.377 20.254 19.000 -0.205 0.000 1.328 13 A HN 1.012 nan 8.150 nan 0.000 0.424 14 N N -1.026 117.469 118.700 -0.340 0.000 3.439 14 N HA 0.208 4.997 4.740 0.082 0.000 0.313 14 N C -0.614 174.828 175.510 -0.114 0.000 1.598 14 N CA -0.180 52.747 53.050 -0.205 0.000 0.830 14 N CB 0.050 38.470 38.487 -0.111 0.000 1.849 14 N HN 0.396 nan 8.380 nan 0.000 0.598 15 N N -1.351 117.308 118.700 -0.069 0.000 2.314 15 N HA 0.097 4.886 4.740 0.082 0.000 0.200 15 N C -0.364 175.115 175.510 -0.052 0.000 1.135 15 N CA -0.285 52.735 53.050 -0.051 0.000 0.835 15 N CB -0.251 38.219 38.487 -0.029 0.000 0.989 15 N HN 0.492 nan 8.380 nan 0.000 0.478 16 S N 0.288 115.942 115.700 -0.077 0.000 2.552 16 S HA 0.102 4.621 4.470 0.082 0.000 0.289 16 S C 0.947 175.512 174.600 -0.057 0.000 1.304 16 S CA 0.271 58.425 58.200 -0.077 0.000 1.063 16 S CB 0.216 63.339 63.200 -0.129 0.000 0.848 16 S HN 0.533 nan 8.310 nan 0.000 0.499 17 T N 0.964 115.494 114.554 -0.040 0.000 3.145 17 T HA 0.300 4.699 4.350 0.082 0.000 0.281 17 T C -0.147 174.539 174.700 -0.024 0.000 1.003 17 T CA -0.581 61.501 62.100 -0.030 0.000 0.901 17 T CB 0.028 68.883 68.868 -0.021 0.000 1.112 17 T HN 0.516 nan 8.240 nan 0.000 0.535 18 E N 2.729 122.914 120.200 -0.025 0.000 2.452 18 E HA 0.222 4.621 4.350 0.082 0.000 0.261 18 E C -0.061 176.531 176.600 -0.013 0.000 0.987 18 E CA 0.318 56.711 56.400 -0.012 0.000 0.926 18 E CB 0.582 30.279 29.700 -0.004 0.000 0.934 18 E HN 0.385 nan 8.360 nan 0.000 0.452 19 K N 1.447 121.843 120.400 -0.006 0.000 2.270 19 K HA 0.493 4.862 4.320 0.082 0.000 0.255 19 K C -0.082 176.518 176.600 -0.001 0.000 0.936 19 K CA -0.861 55.422 56.287 -0.008 0.000 0.809 19 K CB 1.992 34.487 32.500 -0.009 0.000 1.131 19 K HN 0.370 nan 8.250 nan 0.000 0.427 20 V N -1.671 118.241 119.914 -0.003 0.000 3.074 20 V HA 0.595 4.764 4.120 0.082 0.000 0.314 20 V C -0.729 175.361 176.094 -0.007 0.000 1.117 20 V CA -0.971 61.329 62.300 0.001 0.000 1.014 20 V CB 2.241 34.070 31.823 0.009 0.000 1.057 20 V HN 0.540 nan 8.190 nan 0.000 0.438 21 D N 1.400 121.795 120.400 -0.009 0.000 2.272 21 D HA 0.745 5.434 4.640 0.082 0.000 0.247 21 D C 0.060 176.350 176.300 -0.015 0.000 0.990 21 D CA 0.119 54.109 54.000 -0.016 0.000 0.931 21 D CB 2.067 42.854 40.800 -0.021 0.000 1.195 21 D HN 1.109 nan 8.370 nan 0.000 0.477 22 T N -2.449 112.093 114.554 -0.019 0.000 2.887 22 T HA 0.334 4.733 4.350 0.082 0.000 0.292 22 T C 1.285 175.969 174.700 -0.027 0.000 1.087 22 T CA -0.727 61.361 62.100 -0.019 0.000 1.009 22 T CB 0.922 69.782 68.868 -0.013 0.000 1.203 22 T HN 0.082 nan 8.240 nan 0.000 0.518 23 I N 0.394 120.946 120.570 -0.029 0.000 2.248 23 I HA -0.079 4.140 4.170 0.082 0.000 0.248 23 I C 2.019 178.119 176.117 -0.028 0.000 1.107 23 I CA 1.575 62.855 61.300 -0.034 0.000 1.373 23 I CB -0.831 37.148 38.000 -0.034 0.000 1.055 23 I HN 0.644 nan 8.210 nan 0.000 0.418 24 L N -0.990 120.217 121.223 -0.025 0.000 2.513 24 L HA 0.137 4.526 4.340 0.082 0.000 0.222 24 L C 0.721 177.577 176.870 -0.024 0.000 1.096 24 L CA 0.206 55.031 54.840 -0.025 0.000 0.857 24 L CB 0.223 42.265 42.059 -0.027 0.000 1.026 24 L HN 0.187 nan 8.230 nan 0.000 0.469 25 E N 0.055 120.241 120.200 -0.023 0.000 2.352 25 E HA 0.341 4.740 4.350 0.082 0.000 0.280 25 E C -1.041 175.546 176.600 -0.021 0.000 0.930 25 E CA -0.725 55.661 56.400 -0.023 0.000 0.765 25 E CB 1.901 31.587 29.700 -0.024 0.000 1.219 25 E HN -0.063 nan 8.360 nan 0.000 0.434 26 R N 2.496 122.984 120.500 -0.020 0.000 2.668 26 R HA 0.407 4.796 4.340 0.082 0.000 0.279 26 R C -0.334 175.955 176.300 -0.018 0.000 0.976 26 R CA -0.865 55.224 56.100 -0.019 0.000 0.978 26 R CB 0.663 30.953 30.300 -0.017 0.000 1.133 26 R HN 0.674 nan 8.270 nan 0.000 0.484 27 N N -0.287 118.404 118.700 -0.016 0.000 2.714 27 N HA -0.145 4.644 4.740 0.082 0.000 0.253 27 N C -0.843 174.656 175.510 -0.018 0.000 1.024 27 N CA 0.511 53.552 53.050 -0.016 0.000 0.726 27 N CB -1.183 37.295 38.487 -0.015 0.000 0.908 27 N HN 0.281 nan 8.380 nan 0.000 0.542 28 V N 0.741 120.643 119.914 -0.019 0.000 2.461 28 V HA 0.171 4.340 4.120 0.082 0.000 0.275 28 V C 1.082 177.161 176.094 -0.025 0.000 1.047 28 V CA -0.250 62.036 62.300 -0.024 0.000 0.955 28 V CB 1.565 33.374 31.823 -0.024 0.000 0.988 28 V HN 0.235 nan 8.190 nan 0.000 0.471 29 T N 5.634 120.170 114.554 -0.030 0.000 2.814 29 T HA 0.458 4.857 4.350 0.082 0.000 0.297 29 T C -0.010 174.662 174.700 -0.046 0.000 0.956 29 T CA -0.191 61.888 62.100 -0.035 0.000 1.123 29 T CB 0.923 69.769 68.868 -0.037 0.000 0.902 29 T HN 0.706 nan 8.240 nan 0.000 0.528 30 V N 0.915 120.800 119.914 -0.048 0.000 3.046 30 V HA 0.667 4.836 4.120 0.082 0.000 0.316 30 V C 1.140 177.182 176.094 -0.087 0.000 1.104 30 V CA -0.681 61.583 62.300 -0.061 0.000 1.006 30 V CB 1.387 33.192 31.823 -0.030 0.000 1.058 30 V HN 0.836 nan 8.190 nan 0.000 0.440 31 T N -1.955 112.532 114.554 -0.112 0.000 3.014 31 T HA 0.183 4.582 4.350 0.082 0.000 0.263 31 T C 0.591 174.942 174.700 -0.581 0.000 1.078 31 T CA 0.978 62.937 62.100 -0.235 0.000 1.135 31 T CB -0.453 68.395 68.868 -0.035 0.000 0.895 31 T HN 0.860 nan 8.240 nan 0.000 0.480 32 H N 0.054 119.177 119.070 0.089 0.000 2.996 32 H HA 0.737 5.342 4.556 0.081 0.000 0.368 32 H C -0.961 174.423 175.328 0.095 0.000 1.185 32 H CA -0.800 55.323 56.048 0.124 0.000 1.160 32 H CB 2.040 31.936 29.762 0.225 0.000 1.820 32 H HN 0.409 nan 8.280 nan 0.000 0.547 33 A N 1.659 124.596 122.820 0.196 0.000 2.594 33 A HA 0.605 4.974 4.320 0.082 0.000 0.291 33 A C -1.306 176.352 177.584 0.124 0.000 1.105 33 A CA -0.815 51.303 52.037 0.135 0.000 0.694 33 A CB 2.679 21.728 19.000 0.081 0.000 1.291 33 A HN 0.542 nan 8.150 nan 0.000 0.410 34 K N 1.339 121.801 120.400 0.103 0.000 2.541 34 K HA 0.279 4.648 4.320 0.082 0.000 0.250 34 K C -1.776 174.869 176.600 0.075 0.000 0.950 34 K CA -0.513 55.826 56.287 0.088 0.000 0.805 34 K CB 1.546 34.100 32.500 0.091 0.000 1.166 34 K HN 0.792 nan 8.250 nan 0.000 0.430 35 D N 4.676 125.116 120.400 0.067 0.000 2.348 35 D HA 0.094 4.783 4.640 0.082 0.000 0.253 35 D C 1.003 177.351 176.300 0.079 0.000 1.161 35 D CA -0.272 53.769 54.000 0.067 0.000 0.876 35 D CB 0.793 41.627 40.800 0.057 0.000 1.160 35 D HN 0.618 nan 8.370 nan 0.000 0.459 36 I N 1.258 121.890 120.570 0.103 0.000 3.904 36 I HA 0.250 4.469 4.170 0.082 0.000 0.333 36 I C -0.187 176.041 176.117 0.184 0.000 1.361 36 I CA -0.450 60.929 61.300 0.132 0.000 1.116 36 I CB 0.187 38.290 38.000 0.171 0.000 1.028 36 I HN 0.039 nan 8.210 nan 0.000 0.398 37 L N 2.058 123.370 121.223 0.147 0.000 2.276 37 L HA 0.491 4.880 4.340 0.082 0.000 0.286 37 L C -0.049 176.898 176.870 0.127 0.000 1.024 37 L CA -0.361 54.574 54.840 0.158 0.000 0.826 37 L CB 1.024 43.144 42.059 0.101 0.000 1.211 37 L HN 0.085 nan 8.230 nan 0.000 0.422 38 E N 3.772 124.062 120.200 0.150 0.000 2.265 38 E HA 0.114 4.513 4.350 0.082 0.000 0.272 38 E C -0.036 176.660 176.600 0.160 0.000 1.067 38 E CA 0.684 57.164 56.400 0.133 0.000 0.900 38 E CB 0.555 30.331 29.700 0.127 0.000 1.017 38 E HN 0.593 nan 8.360 nan 0.000 0.431 39 K N 2.073 122.542 120.400 0.115 0.000 2.402 39 K HA 0.119 4.488 4.320 0.082 0.000 0.203 39 K C 0.055 176.713 176.600 0.097 0.000 1.077 39 K CA 0.265 56.622 56.287 0.115 0.000 1.051 39 K CB 0.738 33.284 32.500 0.078 0.000 0.907 39 K HN 0.585 nan 8.250 nan 0.000 0.554 40 T N -0.172 114.421 114.554 0.065 0.000 2.925 40 T HA 0.467 4.866 4.350 0.082 0.000 0.285 40 T C -0.460 174.269 174.700 0.047 0.000 1.021 40 T CA -0.810 61.290 62.100 -0.001 0.000 1.042 40 T CB 1.328 70.177 68.868 -0.032 0.000 1.037 40 T HN 0.272 nan 8.240 nan 0.000 0.481 41 H N -0.338 118.743 119.070 0.019 0.000 2.985 41 H HA 0.595 5.201 4.556 0.082 0.000 0.360 41 H C 0.210 175.537 175.328 -0.002 0.000 1.221 41 H CA -1.042 55.005 56.048 -0.000 0.000 1.121 41 H CB 0.759 30.520 29.762 -0.002 0.000 1.854 41 H HN 0.479 nan 8.280 nan 0.000 0.551 42 N N 0.008 118.820 118.700 0.186 0.000 2.322 42 N HA 0.120 4.909 4.740 0.082 0.000 0.194 42 N C 1.192 176.789 175.510 0.145 0.000 1.126 42 N CA 0.279 53.384 53.050 0.093 0.000 0.845 42 N CB 0.083 38.602 38.487 0.053 0.000 0.976 42 N HN 1.204 nan 8.380 nan 0.000 0.475 43 G N -0.263 108.764 108.800 0.377 0.000 2.168 43 G HA2 -0.334 3.675 3.960 0.082 0.000 0.263 43 G HA3 -0.334 3.675 3.960 0.082 0.000 0.263 43 G C -0.246 174.714 174.900 0.102 0.000 0.977 43 G CA 0.730 45.981 45.100 0.252 0.000 0.659 43 G HN 0.542 nan 8.290 nan 0.000 0.533 44 K N -0.620 119.823 120.400 0.071 0.000 2.267 44 K HA 0.704 5.073 4.320 0.082 0.000 0.246 44 K C -0.687 175.915 176.600 0.003 0.000 0.954 44 K CA -1.216 55.086 56.287 0.026 0.000 0.824 44 K CB 2.006 34.520 32.500 0.024 0.000 1.167 44 K HN -0.004 nan 8.250 nan 0.000 0.431 45 L N 2.456 123.679 121.223 0.000 0.000 2.275 45 L HA 0.351 4.740 4.340 0.082 0.000 0.288 45 L C -0.810 176.083 176.870 0.038 0.000 1.046 45 L CA -0.317 54.533 54.840 0.017 0.000 0.805 45 L CB 0.492 42.552 42.059 0.003 0.000 1.193 45 L HN 0.747 nan 8.230 nan 0.000 0.426 46 c N 3.758 122.404 118.600 0.077 0.000 2.822 46 c HA 0.608 5.227 4.570 0.082 0.000 0.341 46 c C 0.445 174.613 174.090 0.131 0.000 1.301 46 c CA -1.065 55.306 56.329 0.071 0.000 1.706 46 c CB 2.223 44.755 42.510 0.037 0.000 2.178 46 c HN 0.737 nan 8.230 nan 0.000 0.481 47 R N 0.532 121.085 120.500 0.088 0.000 2.539 47 R HA 0.463 4.852 4.340 0.082 0.000 0.275 47 R C -1.034 175.336 176.300 0.117 0.000 1.077 47 R CA -0.467 55.699 56.100 0.111 0.000 1.097 47 R CB 0.258 30.593 30.300 0.059 0.000 1.018 47 R HN 0.360 nan 8.270 nan 0.000 0.483 48 L N 1.773 123.087 121.223 0.153 0.000 2.295 48 L HA 0.164 4.553 4.340 0.082 0.000 0.281 48 L C -0.432 176.480 176.870 0.071 0.000 1.018 48 L CA 0.424 55.327 54.840 0.104 0.000 0.841 48 L CB 1.175 43.314 42.059 0.134 0.000 1.218 48 L HN 0.730 nan 8.230 nan 0.000 0.424 49 S N 3.764 119.488 115.700 0.040 0.000 3.706 49 S HA -0.136 4.383 4.470 0.082 0.000 0.363 49 S C 1.232 175.843 174.600 0.019 0.000 0.999 49 S CA 1.207 59.419 58.200 0.020 0.000 1.143 49 S CB -1.635 61.568 63.200 0.005 0.000 0.902 49 S HN 1.637 nan 8.310 nan 0.000 0.476 50 G N -0.367 108.448 108.800 0.026 0.000 2.205 50 G HA2 -0.304 3.705 3.960 0.082 0.000 0.261 50 G HA3 -0.304 3.705 3.960 0.082 0.000 0.261 50 G C 0.049 174.968 174.900 0.031 0.000 0.980 50 G CA 0.370 45.484 45.100 0.023 0.000 0.632 50 G HN 0.783 nan 8.290 nan 0.000 0.533 51 I N 2.461 123.058 120.570 0.046 0.000 2.362 51 I HA 0.333 4.552 4.170 0.082 0.000 0.289 51 I C -2.141 174.028 176.117 0.087 0.000 0.994 51 I CA -2.427 58.905 61.300 0.055 0.000 1.158 51 I CB 1.975 39.998 38.000 0.039 0.000 1.315 51 I HN -0.127 nan 8.210 nan 0.000 0.451 52 P HA 0.250 nan 4.420 nan 0.000 0.274 52 P C -2.612 174.649 177.300 -0.064 0.000 1.237 52 P CA -1.686 61.416 63.100 0.003 0.000 0.793 52 P CB -0.261 31.422 31.700 -0.028 0.000 0.977 53 P HA 0.150 nan 4.420 nan 0.000 0.277 53 P C -0.569 176.440 177.300 -0.485 0.000 1.240 53 P CA -0.412 62.278 63.100 -0.682 0.000 0.798 53 P CB 0.305 31.256 31.700 -1.249 0.000 0.979 54 L N 2.392 123.218 121.223 -0.661 0.000 2.418 54 L HA 0.151 4.540 4.340 0.082 0.000 0.274 54 L C 0.024 176.439 176.870 -0.758 0.000 1.135 54 L CA 0.532 54.839 54.840 -0.889 0.000 0.870 54 L CB -0.543 40.485 42.059 -1.719 0.000 1.154 54 L HN 0.305 nan 8.230 nan 0.000 0.462 55 E N 6.141 125.984 120.200 -0.595 0.000 2.073 55 E HA 0.195 4.594 4.350 0.082 0.000 0.269 55 E C 0.381 176.696 176.600 -0.474 0.000 0.917 55 E CA -0.160 55.962 56.400 -0.463 0.000 0.757 55 E CB 1.106 30.611 29.700 -0.326 0.000 1.111 55 E HN 0.701 nan 8.360 nan 0.000 0.410 56 L N 2.400 123.342 121.223 -0.468 0.000 2.529 56 L HA 0.152 4.541 4.340 0.082 0.000 0.223 56 L C 1.354 178.062 176.870 -0.270 0.000 1.113 56 L CA 0.350 54.925 54.840 -0.442 0.000 0.861 56 L CB -0.503 41.276 42.059 -0.467 0.000 1.012 56 L HN 0.870 nan 8.230 nan 0.000 0.461 57 G N 2.329 110.996 108.800 -0.222 0.000 2.591 57 G HA2 -0.417 3.592 3.960 0.082 0.000 0.298 57 G HA3 -0.417 3.592 3.960 0.082 0.000 0.298 57 G C 0.168 174.996 174.900 -0.119 0.000 1.195 57 G CA 0.558 45.568 45.100 -0.150 0.000 0.989 57 G HN 0.540 nan 8.290 nan 0.000 0.551 58 D N 0.173 120.521 120.400 -0.088 0.000 2.491 58 D HA 0.403 5.092 4.640 0.082 0.000 0.228 58 D C 0.531 176.803 176.300 -0.048 0.000 1.183 58 D CA -0.069 53.894 54.000 -0.061 0.000 0.827 58 D CB -0.476 40.299 40.800 -0.042 0.000 0.989 58 D HN 0.542 nan 8.370 nan 0.000 0.494 59 c N 0.958 119.518 118.600 -0.067 0.000 2.370 59 c HA 0.732 5.351 4.570 0.082 0.000 0.354 59 c C 0.906 174.971 174.090 -0.042 0.000 1.218 59 c CA -0.722 55.585 56.329 -0.036 0.000 2.154 59 c CB 0.971 43.466 42.510 -0.024 0.000 2.391 59 c HN 0.511 nan 8.230 nan 0.000 0.540 60 S N 1.726 117.429 115.700 0.005 0.000 2.669 60 S HA 0.458 4.977 4.470 0.082 0.000 0.270 60 S C 0.857 175.492 174.600 0.059 0.000 1.225 60 S CA -0.514 57.701 58.200 0.025 0.000 0.991 60 S CB 0.398 63.635 63.200 0.062 0.000 0.987 60 S HN 0.600 nan 8.310 nan 0.000 0.552 61 I N 1.067 121.684 120.570 0.077 0.000 2.286 61 I HA -0.137 4.082 4.170 0.082 0.000 0.248 61 I C 2.843 178.997 176.117 0.063 0.000 1.115 61 I CA 1.454 62.830 61.300 0.128 0.000 1.392 61 I CB -0.797 37.196 38.000 -0.012 0.000 1.065 61 I HN 0.884 nan 8.210 nan 0.000 0.418 62 A N 0.783 123.608 122.820 0.009 0.000 1.883 62 A HA -0.198 4.171 4.320 0.082 0.000 0.217 62 A C 2.431 179.914 177.584 -0.169 0.000 1.186 62 A CA 2.125 53.988 52.037 -0.289 0.000 0.624 62 A CB -1.530 17.135 19.000 -0.559 0.000 0.822 62 A HN 0.466 nan 8.150 nan 0.000 0.444 63 G N -1.783 106.993 108.800 -0.039 0.000 2.418 63 G HA2 -0.253 3.756 3.960 0.082 0.000 0.217 63 G HA3 -0.253 3.756 3.960 0.082 0.000 0.217 63 G C 1.378 176.315 174.900 0.061 0.000 1.158 63 G CA 1.151 46.272 45.100 0.036 0.000 0.771 63 G HN 0.726 nan 8.290 nan 0.000 0.545 64 W N 1.300 122.524 121.300 -0.126 0.000 2.378 64 W HA 0.059 4.766 4.660 0.078 0.000 0.313 64 W C 2.237 178.671 176.519 -0.141 0.000 1.197 64 W CA 1.206 58.468 57.345 -0.139 0.000 1.304 64 W CB -0.562 28.777 29.460 -0.202 0.000 1.148 64 W HN 0.119 nan 8.180 nan 0.000 0.494 65 L N 0.320 121.192 121.223 -0.585 0.000 2.056 65 L HA -0.218 4.171 4.340 0.082 0.000 0.207 65 L C 2.600 179.262 176.870 -0.346 0.000 1.078 65 L CA 1.315 55.669 54.840 -0.810 0.000 0.749 65 L CB -1.042 40.566 42.059 -0.752 0.000 0.901 65 L HN 0.040 nan 8.230 nan 0.000 0.433 66 L N -0.255 120.772 121.223 -0.326 0.000 2.131 66 L HA -0.049 4.340 4.340 0.082 0.000 0.210 66 L C 1.319 178.119 176.870 -0.117 0.000 1.092 66 L CA 0.909 55.511 54.840 -0.396 0.000 0.759 66 L CB -0.772 40.670 42.059 -1.029 0.000 0.903 66 L HN 0.538 nan 8.230 nan 0.000 0.435 67 G N 0.780 109.565 108.800 -0.024 0.000 2.255 67 G HA2 -0.250 3.758 3.960 0.082 0.000 0.239 67 G HA3 -0.250 3.758 3.960 0.082 0.000 0.239 67 G C -0.030 174.978 174.900 0.179 0.000 1.083 67 G CA -0.122 45.024 45.100 0.077 0.000 0.826 67 G HN 0.342 nan 8.290 nan 0.000 0.493 68 N N 0.569 119.417 118.700 0.246 0.000 2.301 68 N HA 0.096 4.885 4.740 0.082 0.000 0.267 68 N C -0.318 175.231 175.510 0.065 0.000 1.304 68 N CA -0.826 52.326 53.050 0.169 0.000 0.851 68 N CB 0.980 39.574 38.487 0.179 0.000 1.070 68 N HN 0.131 nan 8.380 nan 0.000 0.483 69 P HA -0.132 nan 4.420 nan 0.000 0.218 69 P C 0.601 177.912 177.300 0.018 0.000 1.146 69 P CA 1.159 64.267 63.100 0.013 0.000 0.813 69 P CB 0.279 31.974 31.700 -0.008 0.000 0.778 70 E N -1.590 118.619 120.200 0.015 0.000 2.409 70 E HA -0.074 4.325 4.350 0.082 0.000 0.198 70 E C 1.160 177.772 176.600 0.020 0.000 1.024 70 E CA 0.694 57.102 56.400 0.013 0.000 0.861 70 E CB -0.623 29.082 29.700 0.009 0.000 0.788 70 E HN 0.326 nan 8.360 nan 0.000 0.521 71 c N 0.578 119.203 118.600 0.041 0.000 2.906 71 c HA 0.125 4.744 4.570 0.082 0.000 0.274 71 c C 1.800 175.925 174.090 0.059 0.000 1.257 71 c CA -0.832 55.529 56.329 0.052 0.000 1.695 71 c CB -0.481 42.090 42.510 0.102 0.000 1.958 71 c HN 0.279 nan 8.230 nan 0.000 0.619 72 D N 1.654 122.081 120.400 0.046 0.000 2.133 72 D HA -0.151 4.538 4.640 0.082 0.000 0.192 72 D C 1.790 178.113 176.300 0.039 0.000 1.001 72 D CA 1.323 55.350 54.000 0.045 0.000 0.844 72 D CB -0.105 40.715 40.800 0.032 0.000 0.944 72 D HN 0.419 nan 8.370 nan 0.000 0.447 73 R N 0.504 121.016 120.500 0.020 0.000 4.394 73 R HA 0.093 4.481 4.340 0.082 0.000 0.257 73 R C 0.854 177.147 176.300 -0.011 0.000 1.727 73 R CA -0.276 55.828 56.100 0.007 0.000 1.497 73 R CB -0.099 30.199 30.300 -0.003 0.000 1.406 73 R HN 0.107 nan 8.270 nan 0.000 0.745 74 L N 0.958 122.183 121.223 0.003 0.000 2.217 74 L HA 0.029 4.418 4.340 0.082 0.000 0.211 74 L C 0.654 177.465 176.870 -0.098 0.000 1.107 74 L CA 1.194 56.001 54.840 -0.055 0.000 0.783 74 L CB -0.300 41.752 42.059 -0.011 0.000 0.919 74 L HN 0.489 nan 8.230 nan 0.000 0.442 75 L N 0.617 121.820 121.223 -0.034 0.000 3.295 75 L HA -0.199 4.190 4.340 0.082 0.000 0.686 75 L C -0.105 176.720 176.870 -0.075 0.000 1.088 75 L CA 0.311 55.126 54.840 -0.042 0.000 1.255 75 L CB -0.886 41.132 42.059 -0.069 0.000 1.713 75 L HN 0.536 nan 8.230 nan 0.000 0.868 76 S N 3.013 118.727 115.700 0.023 0.000 2.513 76 S HA 0.736 5.255 4.470 0.082 0.000 0.276 76 S C 0.332 174.984 174.600 0.087 0.000 1.254 76 S CA -0.192 58.034 58.200 0.042 0.000 1.053 76 S CB 1.845 65.253 63.200 0.348 0.000 0.958 76 S HN 1.259 nan 8.310 nan 0.000 0.491 77 V N 0.889 120.835 119.914 0.053 0.000 2.863 77 V HA 0.579 4.748 4.120 0.082 0.000 0.307 77 V C -1.458 174.805 176.094 0.282 0.000 1.061 77 V CA -2.021 60.357 62.300 0.130 0.000 1.024 77 V CB 0.600 32.463 31.823 0.067 0.000 1.049 77 V HN 0.764 nan 8.190 nan 0.000 0.471 78 P HA 0.032 nan 4.420 nan 0.000 0.221 78 P C 0.226 177.606 177.300 0.132 0.000 1.150 78 P CA 1.046 64.245 63.100 0.165 0.000 0.800 78 P CB 0.533 32.294 31.700 0.101 0.000 0.787 79 E N -0.966 119.319 120.200 0.143 0.000 2.343 79 E HA 0.447 4.846 4.350 0.082 0.000 0.278 79 E C -1.750 174.927 176.600 0.129 0.000 0.910 79 E CA -0.921 55.480 56.400 0.003 0.000 0.757 79 E CB 1.609 31.312 29.700 0.004 0.000 1.218 79 E HN -0.002 nan 8.360 nan 0.000 0.435 80 W N 1.952 123.203 121.300 -0.081 0.000 3.137 80 W HA 0.482 5.189 4.660 0.077 0.000 0.324 80 W C -0.541 175.933 176.519 -0.075 0.000 1.253 80 W CA -0.459 56.815 57.345 -0.119 0.000 1.183 80 W CB 0.389 29.719 29.460 -0.217 0.000 1.424 80 W HN 0.298 nan 8.180 nan 0.000 0.566 81 S N -0.276 115.571 115.700 0.245 0.000 2.578 81 S HA 0.396 4.915 4.470 0.082 0.000 0.228 81 S C -0.287 174.575 174.600 0.437 0.000 1.022 81 S CA 0.451 58.785 58.200 0.224 0.000 0.967 81 S CB -0.394 62.938 63.200 0.220 0.000 0.914 81 S HN 0.973 nan 8.310 nan 0.000 0.515 82 Y N -1.336 119.087 120.300 0.205 0.000 2.788 82 Y HA 0.744 5.341 4.550 0.080 0.000 0.335 82 Y C -1.807 174.091 175.900 -0.004 0.000 1.287 82 Y CA -1.826 56.345 58.100 0.118 0.000 1.068 82 Y CB 0.633 39.119 38.460 0.044 0.000 1.340 82 Y HN -0.046 nan 8.280 nan 0.000 0.449 83 I N 2.142 122.643 120.570 -0.115 0.000 2.545 83 I HA 0.560 4.778 4.170 0.082 0.000 0.292 83 I C -1.210 174.722 176.117 -0.310 0.000 1.040 83 I CA -1.341 59.720 61.300 -0.398 0.000 1.068 83 I CB 2.240 40.015 38.000 -0.376 0.000 1.251 83 I HN 0.449 nan 8.210 nan 0.000 0.424 84 V N 5.421 125.087 119.914 -0.412 0.000 2.417 84 V HA 0.426 4.595 4.120 0.082 0.000 0.291 84 V C -0.281 175.657 176.094 -0.259 0.000 1.024 84 V CA -0.491 61.648 62.300 -0.268 0.000 0.861 84 V CB 1.696 33.354 31.823 -0.275 0.000 0.985 84 V HN 0.712 nan 8.190 nan 0.000 0.436 85 E N 2.760 122.852 120.200 -0.181 0.000 2.336 85 E HA 0.504 4.903 4.350 0.082 0.000 0.267 85 E C -0.863 175.670 176.600 -0.112 0.000 0.906 85 E CA -0.989 55.316 56.400 -0.159 0.000 0.781 85 E CB 2.532 32.147 29.700 -0.142 0.000 1.261 85 E HN 0.548 nan 8.360 nan 0.000 0.436 86 K N 1.171 121.513 120.400 -0.096 0.000 2.180 86 K HA -0.006 4.363 4.320 0.082 0.000 0.251 86 K C 0.843 177.413 176.600 -0.050 0.000 1.014 86 K CA -0.123 56.124 56.287 -0.067 0.000 0.913 86 K CB 0.597 33.062 32.500 -0.058 0.000 1.008 86 K HN 0.452 nan 8.250 nan 0.000 0.490 87 E N 1.519 121.699 120.200 -0.033 0.000 2.049 87 E HA -0.193 4.206 4.350 0.082 0.000 0.198 87 E C -0.235 176.358 176.600 -0.011 0.000 1.007 87 E CA 1.666 58.054 56.400 -0.019 0.000 0.809 87 E CB 0.149 29.844 29.700 -0.008 0.000 0.749 87 E HN 0.444 nan 8.360 nan 0.000 0.450 88 N N 1.247 119.941 118.700 -0.009 0.000 2.746 88 N HA 0.231 5.020 4.740 0.082 0.000 0.250 88 N C -2.666 172.842 175.510 -0.004 0.000 1.146 88 N CA -1.194 51.857 53.050 0.001 0.000 0.828 88 N CB 1.600 40.092 38.487 0.009 0.000 1.158 88 N HN 0.034 nan 8.380 nan 0.000 0.519 89 P HA -0.017 nan 4.420 nan 0.000 0.262 89 P C 1.026 178.327 177.300 0.001 0.000 1.182 89 P CA -0.095 62.997 63.100 -0.014 0.000 0.761 89 P CB 1.171 32.860 31.700 -0.017 0.000 0.795 90 V N 2.196 122.109 119.914 -0.002 0.000 3.174 90 V HA -0.005 4.164 4.120 0.082 0.000 0.254 90 V C 0.484 176.587 176.094 0.015 0.000 1.120 90 V CA 0.966 63.270 62.300 0.007 0.000 1.114 90 V CB -0.889 30.934 31.823 0.001 0.000 0.756 90 V HN 0.536 nan 8.190 nan 0.000 0.467 91 N N 0.655 119.364 118.700 0.015 0.000 2.527 91 N HA 0.546 5.335 4.740 0.082 0.000 0.236 91 N C 0.416 175.955 175.510 0.048 0.000 0.999 91 N CA 0.304 53.373 53.050 0.030 0.000 0.935 91 N CB 1.588 40.089 38.487 0.023 0.000 1.132 91 N HN 0.271 nan 8.380 nan 0.000 0.511 92 G N 1.259 110.100 108.800 0.069 0.000 3.190 92 G HA2 0.255 4.264 3.960 0.082 0.000 0.191 92 G HA3 0.255 4.264 3.960 0.082 0.000 0.191 92 G C -0.580 174.413 174.900 0.157 0.000 1.523 92 G CA -0.469 44.673 45.100 0.070 0.000 0.842 92 G HN 0.304 nan 8.290 nan 0.000 0.782 93 L N 2.884 124.209 121.223 0.171 0.000 2.385 93 L HA 0.160 4.549 4.340 0.082 0.000 0.285 93 L C 1.886 178.946 176.870 0.317 0.000 1.125 93 L CA -0.730 54.322 54.840 0.354 0.000 0.890 93 L CB 0.605 42.855 42.059 0.319 0.000 1.251 93 L HN 0.709 nan 8.230 nan 0.000 0.445 94 c N 1.559 120.324 118.600 0.275 0.000 2.466 94 c HA -0.114 4.505 4.570 0.082 0.000 0.278 94 c C 1.169 175.299 174.090 0.066 0.000 1.288 94 c CA -0.197 56.162 56.329 0.049 0.000 1.722 94 c CB -0.837 41.604 42.510 -0.115 0.000 2.017 94 c HN 0.613 nan 8.230 nan 0.000 0.488 95 Y N 4.740 125.034 120.300 -0.010 0.000 2.336 95 Y HA 0.474 5.072 4.550 0.080 0.000 0.335 95 Y C -1.982 174.092 175.900 0.290 0.000 1.046 95 Y CA -2.565 55.622 58.100 0.144 0.000 1.198 95 Y CB 0.747 39.337 38.460 0.217 0.000 1.182 95 Y HN 0.220 nan 8.280 nan 0.000 0.502 96 P HA 0.384 nan 4.420 nan 0.000 0.272 96 P C -0.186 177.314 177.300 0.333 0.000 1.230 96 P CA 0.388 63.597 63.100 0.181 0.000 0.788 96 P CB 1.731 33.439 31.700 0.013 0.000 0.949 97 G N 0.249 109.203 108.800 0.257 0.000 2.441 97 G HA2 0.392 4.401 3.960 0.082 0.000 0.222 97 G HA3 0.392 4.401 3.960 0.082 0.000 0.222 97 G C -1.159 173.858 174.900 0.196 0.000 1.254 97 G CA 0.146 45.391 45.100 0.241 0.000 0.959 97 G HN 0.806 nan 8.290 nan 0.000 0.474 98 S N -1.514 114.296 115.700 0.183 0.000 2.720 98 S HA 0.848 5.367 4.470 0.082 0.000 0.287 98 S C -1.682 173.036 174.600 0.197 0.000 1.168 98 S CA -0.723 57.574 58.200 0.162 0.000 0.832 98 S CB 2.441 65.710 63.200 0.116 0.000 1.166 98 S HN 1.514 nan 8.310 nan 0.000 0.493 99 F N 1.478 121.453 119.950 0.041 0.000 2.671 99 F HA 0.451 5.020 4.527 0.070 0.000 0.332 99 F C -0.679 175.197 175.800 0.127 0.000 1.189 99 F CA -0.629 57.399 58.000 0.047 0.000 0.988 99 F CB 1.487 40.360 39.000 -0.211 0.000 1.258 99 F HN 0.603 nan 8.300 nan 0.000 0.471 100 N N 4.703 123.547 118.700 0.240 0.000 2.513 100 N HA 0.074 4.863 4.740 0.082 0.000 0.268 100 N C -0.407 175.387 175.510 0.474 0.000 1.180 100 N CA 0.564 53.761 53.050 0.245 0.000 0.948 100 N CB 0.620 39.137 38.487 0.051 0.000 1.083 100 N HN 0.638 nan 8.380 nan 0.000 0.455 101 D N 0.839 121.479 120.400 0.400 0.000 2.708 101 D HA -0.251 4.438 4.640 0.082 0.000 0.236 101 D C 0.749 177.457 176.300 0.680 0.000 1.146 101 D CA 0.533 54.821 54.000 0.480 0.000 0.662 101 D CB -1.109 39.933 40.800 0.402 0.000 1.059 101 D HN 0.615 nan 8.370 nan 0.000 0.428 102 Y N 0.794 121.310 120.300 0.361 0.000 2.200 102 Y HA -0.163 4.430 4.550 0.072 0.000 0.290 102 Y C 1.975 177.868 175.900 -0.011 0.000 1.137 102 Y CA 2.188 60.360 58.100 0.120 0.000 1.163 102 Y CB 0.062 38.532 38.460 0.017 0.000 0.988 102 Y HN -0.007 nan 8.280 nan 0.000 0.518 103 E N 0.263 120.453 120.200 -0.016 0.000 2.077 103 E HA -0.170 4.229 4.350 0.082 0.000 0.193 103 E C 2.084 178.631 176.600 -0.090 0.000 0.989 103 E CA 1.513 57.806 56.400 -0.179 0.000 0.800 103 E CB -0.239 29.417 29.700 -0.075 0.000 0.746 103 E HN 0.439 nan 8.360 nan 0.000 0.452 104 E N 0.017 120.275 120.200 0.097 0.000 2.150 104 E HA -0.142 4.257 4.350 0.082 0.000 0.193 104 E C 2.006 178.653 176.600 0.078 0.000 0.985 104 E CA 0.467 56.980 56.400 0.188 0.000 0.814 104 E CB -0.114 29.823 29.700 0.395 0.000 0.752 104 E HN 0.186 nan 8.360 nan 0.000 0.466 105 L N 1.558 122.678 121.223 -0.170 0.000 2.072 105 L HA -0.105 4.284 4.340 0.082 0.000 0.205 105 L C 1.902 178.503 176.870 -0.449 0.000 1.079 105 L CA 1.734 56.125 54.840 -0.748 0.000 0.752 105 L CB -0.227 41.175 42.059 -1.095 0.000 0.906 105 L HN -0.114 nan 8.230 nan 0.000 0.436 106 K N -1.302 118.843 120.400 -0.426 0.000 2.057 106 K HA -0.227 4.142 4.320 0.082 0.000 0.207 106 K C 2.198 178.692 176.600 -0.177 0.000 1.049 106 K CA 1.442 57.512 56.287 -0.362 0.000 0.931 106 K CB -0.566 31.633 32.500 -0.502 0.000 0.714 106 K HN 0.527 nan 8.250 nan 0.000 0.440 107 H N 1.300 120.255 119.070 -0.192 0.000 2.353 107 H HA -0.112 4.500 4.556 0.093 0.000 0.300 107 H C 2.175 177.469 175.328 -0.056 0.000 1.090 107 H CA 1.431 57.416 56.048 -0.105 0.000 1.327 107 H CB 0.053 29.772 29.762 -0.071 0.000 1.383 107 H HN 0.111 nan 8.280 nan 0.000 0.508 108 L N 1.936 123.146 121.223 -0.021 0.000 2.131 108 L HA -0.108 4.281 4.340 0.082 0.000 0.210 108 L C 2.038 178.868 176.870 -0.067 0.000 1.092 108 L CA 1.554 56.378 54.840 -0.027 0.000 0.759 108 L CB -0.337 41.719 42.059 -0.005 0.000 0.903 108 L HN 0.444 nan 8.230 nan 0.000 0.435 109 I N -5.419 115.117 120.570 -0.057 0.000 3.889 109 I HA 0.168 4.386 4.170 0.082 0.000 0.332 109 I C 1.321 177.542 176.117 0.174 0.000 1.493 109 I CA 0.085 61.417 61.300 0.054 0.000 1.158 109 I CB -0.464 37.614 38.000 0.129 0.000 1.117 109 I HN -0.068 nan 8.210 nan 0.000 0.411 110 T N 0.372 114.949 114.554 0.038 0.000 3.023 110 T HA 0.018 4.417 4.350 0.082 0.000 0.266 110 T C 0.742 175.553 174.700 0.185 0.000 1.093 110 T CA 1.136 63.297 62.100 0.101 0.000 1.129 110 T CB -0.017 68.809 68.868 -0.070 0.000 0.899 110 T HN 0.480 nan 8.240 nan 0.000 0.491 111 S N 0.785 116.461 115.700 -0.040 0.000 2.706 111 S HA 0.574 5.093 4.470 0.082 0.000 0.270 111 S C -1.052 173.297 174.600 -0.418 0.000 1.163 111 S CA -0.737 57.332 58.200 -0.219 0.000 1.042 111 S CB 0.933 64.063 63.200 -0.116 0.000 1.079 111 S HN 0.283 nan 8.310 nan 0.000 0.474 112 V N 2.543 121.979 119.914 -0.797 0.000 3.078 112 V HA 0.829 4.998 4.120 0.082 0.000 0.311 112 V C 0.566 176.347 176.094 -0.522 0.000 1.138 112 V CA -0.081 61.835 62.300 -0.641 0.000 1.007 112 V CB 1.344 32.696 31.823 -0.786 0.000 1.045 112 V HN 0.880 nan 8.190 nan 0.000 0.432 113 T N -2.436 111.963 114.554 -0.259 0.000 2.978 113 T HA 0.313 4.712 4.350 0.082 0.000 0.248 113 T C 0.492 175.193 174.700 0.001 0.000 1.018 113 T CA 0.767 62.789 62.100 -0.130 0.000 1.026 113 T CB -0.206 68.621 68.868 -0.068 0.000 1.032 113 T HN 0.993 nan 8.240 nan 0.000 0.485 114 H N -0.535 118.487 119.070 -0.079 0.000 2.782 114 H HA 0.548 5.153 4.556 0.081 0.000 0.347 114 H C -2.202 173.174 175.328 0.080 0.000 1.038 114 H CA -0.927 55.122 56.048 0.002 0.000 1.255 114 H CB 1.820 31.583 29.762 0.001 0.000 1.623 114 H HN 0.236 nan 8.280 nan 0.000 0.525 115 F N 4.825 124.528 119.950 -0.412 0.000 2.536 115 F HA 0.320 4.895 4.527 0.080 0.000 0.322 115 F C -1.273 174.399 175.800 -0.213 0.000 1.144 115 F CA -0.443 57.447 58.000 -0.182 0.000 0.924 115 F CB 1.382 40.376 39.000 -0.010 0.000 1.181 115 F HN 0.610 nan 8.300 nan 0.000 0.438 116 E N 6.508 126.369 120.200 -0.566 0.000 2.291 116 E HA 0.298 4.697 4.350 0.082 0.000 0.276 116 E C -1.632 174.741 176.600 -0.378 0.000 0.896 116 E CA -0.914 55.264 56.400 -0.371 0.000 0.774 116 E CB 1.567 31.149 29.700 -0.196 0.000 1.227 116 E HN 0.713 nan 8.360 nan 0.000 0.413 117 K N 1.410 121.622 120.400 -0.312 0.000 2.185 117 K HA 0.520 4.889 4.320 0.082 0.000 0.271 117 K C -0.710 175.788 176.600 -0.170 0.000 1.013 117 K CA -0.733 55.329 56.287 -0.375 0.000 0.943 117 K CB 1.523 33.684 32.500 -0.566 0.000 0.998 117 K HN 0.117 nan 8.250 nan 0.000 0.468 118 V N 2.220 122.037 119.914 -0.161 0.000 2.588 118 V HA 0.193 4.362 4.120 0.082 0.000 0.304 118 V C -0.435 175.572 176.094 -0.144 0.000 1.042 118 V CA -0.921 61.319 62.300 -0.101 0.000 0.877 118 V CB 1.686 33.425 31.823 -0.140 0.000 0.996 118 V HN 0.832 nan 8.190 nan 0.000 0.425 119 K N 4.793 125.070 120.400 -0.205 0.000 2.111 119 K HA 0.246 4.615 4.320 0.082 0.000 0.249 119 K C 1.206 177.530 176.600 -0.459 0.000 1.157 119 K CA -0.146 55.800 56.287 -0.569 0.000 1.048 119 K CB 0.111 32.276 32.500 -0.559 0.000 1.498 119 K HN 0.807 nan 8.250 nan 0.000 0.344 120 I N 0.369 120.612 120.570 -0.544 0.000 2.439 120 I HA -0.072 4.147 4.170 0.082 0.000 0.251 120 I C 0.168 176.027 176.117 -0.430 0.000 1.139 120 I CA 0.811 61.679 61.300 -0.720 0.000 1.438 120 I CB 0.071 37.425 38.000 -1.076 0.000 1.085 120 I HN 0.280 nan 8.210 nan 0.000 0.427 121 L N 2.819 123.830 121.223 -0.353 0.000 2.495 121 L HA 0.530 4.919 4.340 0.082 0.000 0.248 121 L C -2.488 174.213 176.870 -0.281 0.000 1.229 121 L CA -1.788 52.884 54.840 -0.279 0.000 0.942 121 L CB 0.718 42.657 42.059 -0.199 0.000 1.242 121 L HN -0.133 nan 8.230 nan 0.000 0.484 122 P HA -0.087 nan 4.420 nan 0.000 0.259 122 P C 0.615 177.817 177.300 -0.163 0.000 1.163 122 P CA 0.278 63.245 63.100 -0.222 0.000 0.760 122 P CB 0.464 32.058 31.700 -0.178 0.000 0.762 123 R N 3.264 123.733 120.500 -0.051 0.000 2.189 123 R HA -0.136 4.253 4.340 0.082 0.000 0.223 123 R C 0.900 177.269 176.300 0.115 0.000 1.092 123 R CA 1.684 57.863 56.100 0.131 0.000 0.989 123 R CB -0.808 29.582 30.300 0.150 0.000 0.876 123 R HN 0.339 nan 8.270 nan 0.000 0.457 124 D N 1.040 121.449 120.400 0.015 0.000 2.310 124 D HA -0.182 4.507 4.640 0.082 0.000 0.212 124 D C 1.327 177.619 176.300 -0.013 0.000 0.965 124 D CA 0.960 54.969 54.000 0.014 0.000 0.879 124 D CB -0.180 40.616 40.800 -0.007 0.000 0.921 124 D HN 0.453 nan 8.370 nan 0.000 0.510 125 Q N -1.004 118.733 119.800 -0.105 0.000 2.444 125 Q HA 0.068 4.457 4.340 0.082 0.000 0.206 125 Q C -0.008 175.888 176.000 -0.173 0.000 0.948 125 Q CA -0.062 55.641 55.803 -0.166 0.000 0.946 125 Q CB -0.096 28.488 28.738 -0.256 0.000 1.027 125 Q HN 0.465 nan 8.270 nan 0.000 0.513 126 W N 1.909 123.192 121.300 -0.028 0.000 1.435 126 W HA 0.027 4.735 4.660 0.080 0.000 0.471 126 W C 1.233 177.763 176.519 0.018 0.000 0.590 126 W CA 0.124 57.464 57.345 -0.008 0.000 2.419 126 W CB 0.033 29.468 29.460 -0.042 0.000 1.251 126 W HN 0.162 nan 8.180 nan 0.000 0.338 127 T N -2.967 111.690 114.554 0.172 0.000 3.035 127 T HA -0.238 4.161 4.350 0.082 0.000 0.268 127 T C 1.389 176.121 174.700 0.054 0.000 1.109 127 T CA 1.102 63.253 62.100 0.086 0.000 1.119 127 T CB 0.062 68.948 68.868 0.030 0.000 0.900 127 T HN 0.503 nan 8.240 nan 0.000 0.503 128 Q N -0.090 119.751 119.800 0.068 0.000 2.198 128 Q HA 0.301 4.690 4.340 0.082 0.000 0.209 128 Q C -0.593 175.177 176.000 -0.383 0.000 0.848 128 Q CA -0.334 55.396 55.803 -0.121 0.000 0.974 128 Q CB -0.070 28.579 28.738 -0.149 0.000 1.115 128 Q HN 0.622 nan 8.270 nan 0.000 0.494 129 H N -0.263 118.768 119.070 -0.065 0.000 2.895 129 H HA 0.391 4.997 4.556 0.083 0.000 0.373 129 H C -0.806 174.461 175.328 -0.101 0.000 1.174 129 H CA -0.548 55.396 56.048 -0.173 0.000 1.144 129 H CB 2.006 31.561 29.762 -0.345 0.000 1.793 129 H HN -0.068 nan 8.280 nan 0.000 0.551 130 T N 0.575 115.135 114.554 0.011 0.000 2.910 130 T HA 0.199 4.598 4.350 0.082 0.000 0.293 130 T C 0.746 175.421 174.700 -0.041 0.000 1.015 130 T CA -0.023 62.070 62.100 -0.013 0.000 1.094 130 T CB 0.895 69.744 68.868 -0.031 0.000 0.968 130 T HN 0.697 nan 8.240 nan 0.000 0.521 131 T N 0.311 114.844 114.554 -0.035 0.000 3.130 131 T HA 0.096 4.495 4.350 0.082 0.000 0.288 131 T C 1.702 176.377 174.700 -0.042 0.000 0.936 131 T CA 0.090 62.164 62.100 -0.043 0.000 0.897 131 T CB 0.111 69.001 68.868 0.038 0.000 1.178 131 T HN 0.756 nan 8.240 nan 0.000 0.543 132 T N -0.892 113.635 114.554 -0.046 0.000 3.086 132 T HA 0.349 4.748 4.350 0.082 0.000 0.250 132 T C 1.254 175.904 174.700 -0.083 0.000 1.074 132 T CA -0.040 62.037 62.100 -0.038 0.000 0.988 132 T CB 0.068 68.925 68.868 -0.019 0.000 0.988 132 T HN 0.298 nan 8.240 nan 0.000 0.530 133 G N 0.273 108.981 108.800 -0.153 0.000 2.321 133 G HA2 0.459 4.468 3.960 0.082 0.000 0.237 133 G HA3 0.459 4.468 3.960 0.082 0.000 0.237 133 G C 0.195 174.929 174.900 -0.276 0.000 1.282 133 G CA 0.007 44.974 45.100 -0.222 0.000 0.886 133 G HN 0.677 nan 8.290 nan 0.000 0.528 134 G N -0.736 107.958 108.800 -0.178 0.000 2.788 134 G HA2 0.704 4.713 3.960 0.082 0.000 0.293 134 G HA3 0.704 4.713 3.960 0.082 0.000 0.293 134 G C -1.141 173.754 174.900 -0.009 0.000 1.392 134 G CA 0.176 45.231 45.100 -0.075 0.000 0.810 134 G HN 1.230 nan 8.290 nan 0.000 0.508 135 S N -1.840 113.915 115.700 0.092 0.000 2.537 135 S HA 0.424 4.943 4.470 0.082 0.000 0.270 135 S C 0.727 175.378 174.600 0.085 0.000 1.142 135 S CA -0.530 57.744 58.200 0.124 0.000 0.870 135 S CB 1.933 65.313 63.200 0.300 0.000 1.112 135 S HN 0.576 nan 8.310 nan 0.000 0.466 136 R N 1.675 122.208 120.500 0.054 0.000 2.237 136 R HA 0.014 4.403 4.340 0.082 0.000 0.219 136 R C 2.223 178.531 176.300 0.013 0.000 1.080 136 R CA 1.353 57.468 56.100 0.025 0.000 0.995 136 R CB -0.422 29.886 30.300 0.013 0.000 0.875 136 R HN 0.698 nan 8.270 nan 0.000 0.462 137 A N -0.075 122.756 122.820 0.019 0.000 1.978 137 A HA -0.163 4.206 4.320 0.082 0.000 0.220 137 A C 1.531 179.102 177.584 -0.021 0.000 1.170 137 A CA 1.202 53.228 52.037 -0.017 0.000 0.636 137 A CB -0.159 18.799 19.000 -0.070 0.000 0.810 137 A HN 0.433 nan 8.150 nan 0.000 0.448 138 c N -0.067 118.528 118.600 -0.010 0.000 2.548 138 c HA 0.659 5.278 4.570 0.082 0.000 0.297 138 c C 1.218 175.291 174.090 -0.029 0.000 1.422 138 c CA -0.997 55.288 56.329 -0.073 0.000 1.785 138 c CB -1.832 40.575 42.510 -0.171 0.000 2.593 138 c HN 0.652 nan 8.230 nan 0.000 0.545 139 A N 0.766 123.582 122.820 -0.007 0.000 2.498 139 A HA 0.452 4.821 4.320 0.082 0.000 0.239 139 A C -0.123 177.461 177.584 0.000 0.000 1.068 139 A CA 0.612 52.651 52.037 0.003 0.000 0.766 139 A CB 0.253 19.256 19.000 0.004 0.000 1.003 139 A HN 0.396 nan 8.150 nan 0.000 0.497 140 V N 4.136 124.055 119.914 0.007 0.000 2.357 140 V HA 0.302 4.471 4.120 0.082 0.000 0.281 140 V C 0.176 176.275 176.094 0.009 0.000 1.015 140 V CA -0.247 62.058 62.300 0.008 0.000 0.827 140 V CB 0.337 32.168 31.823 0.013 0.000 1.018 140 V HN 0.897 nan 8.190 nan 0.000 0.432 141 L N 4.098 125.324 121.223 0.006 0.000 3.548 141 L HA -0.153 4.236 4.340 0.082 0.000 0.443 141 L C 0.192 177.066 176.870 0.006 0.000 1.286 141 L CA 0.797 55.640 54.840 0.006 0.000 0.863 141 L CB -0.710 41.354 42.059 0.007 0.000 1.734 141 L HN 0.970 nan 8.230 nan 0.000 0.873 142 D N -2.510 117.893 120.400 0.005 0.000 2.772 142 D HA 0.148 4.837 4.640 0.082 0.000 0.272 142 D C 0.485 176.789 176.300 0.006 0.000 1.314 142 D CA -0.435 53.568 54.000 0.005 0.000 0.835 142 D CB 0.148 40.950 40.800 0.003 0.000 1.080 142 D HN 0.181 nan 8.370 nan 0.000 0.482 143 N N 1.983 120.688 118.700 0.008 0.000 2.453 143 N HA 0.124 4.913 4.740 0.082 0.000 0.253 143 N C -2.340 173.179 175.510 0.014 0.000 1.252 143 N CA -0.790 52.266 53.050 0.010 0.000 0.917 143 N CB 0.433 38.927 38.487 0.011 0.000 1.117 143 N HN 0.087 nan 8.380 nan 0.000 0.442 144 P HA 0.009 nan 4.420 nan 0.000 0.264 144 P C -0.237 177.084 177.300 0.034 0.000 1.183 144 P CA 0.505 63.619 63.100 0.024 0.000 0.763 144 P CB 0.679 32.387 31.700 0.014 0.000 0.807 145 S N 1.909 117.641 115.700 0.054 0.000 2.880 145 S HA 0.826 5.345 4.470 0.082 0.000 0.308 145 S C -1.897 172.804 174.600 0.169 0.000 1.195 145 S CA -0.390 57.858 58.200 0.081 0.000 0.866 145 S CB 0.549 63.777 63.200 0.046 0.000 1.254 145 S HN 0.249 nan 8.310 nan 0.000 0.571 146 F N 0.523 120.426 119.950 -0.079 0.000 2.693 146 F HA 0.584 5.160 4.527 0.082 0.000 0.309 146 F C -1.596 174.158 175.800 -0.076 0.000 1.129 146 F CA -1.426 56.499 58.000 -0.124 0.000 0.948 146 F CB 0.674 39.652 39.000 -0.038 0.000 1.315 146 F HN 0.556 nan 8.300 nan 0.000 0.447 147 F N 4.556 124.089 119.950 -0.695 0.000 2.548 147 F HA 0.041 4.619 4.527 0.085 0.000 0.403 147 F C 1.767 177.483 175.800 -0.139 0.000 1.004 147 F CA 0.550 58.274 58.000 -0.460 0.000 1.177 147 F CB 0.173 38.754 39.000 -0.699 0.000 0.974 147 F HN 0.374 nan 8.300 nan 0.000 0.541 148 R N 1.867 122.451 120.500 0.140 0.000 2.189 148 R HA -0.090 4.298 4.340 0.082 0.000 0.218 148 R C 0.943 177.358 176.300 0.193 0.000 1.074 148 R CA 0.857 57.047 56.100 0.150 0.000 0.991 148 R CB -0.105 30.254 30.300 0.099 0.000 0.883 148 R HN 0.549 nan 8.270 nan 0.000 0.457 149 N N -0.337 118.466 118.700 0.172 0.000 2.336 149 N HA 0.077 4.866 4.740 0.082 0.000 0.189 149 N C 0.130 175.785 175.510 0.242 0.000 1.113 149 N CA 0.628 53.817 53.050 0.233 0.000 0.858 149 N CB 0.441 39.033 38.487 0.174 0.000 0.970 149 N HN 0.064 nan 8.380 nan 0.000 0.471 150 M N -0.224 119.520 119.600 0.240 0.000 2.727 150 M HA 0.492 5.021 4.480 0.082 0.000 0.300 150 M C -0.047 176.487 176.300 0.391 0.000 1.246 150 M CA -0.927 54.545 55.300 0.286 0.000 0.835 150 M CB 1.863 34.636 32.600 0.288 0.000 1.755 150 M HN -0.404 nan 8.290 nan 0.000 0.473 154 T N -1.879 112.724 114.554 0.081 0.000 2.804 154 T HA 0.554 4.953 4.350 0.082 0.000 0.290 154 T C -0.838 173.987 174.700 0.207 0.000 1.099 154 T CA -1.142 61.078 62.100 0.201 0.000 1.011 154 T CB 1.988 70.815 68.868 -0.068 0.000 1.291 154 T HN 0.568 nan 8.240 nan 0.000 0.523 155 K N 0.410 120.937 120.400 0.211 0.000 2.258 155 K HA 0.329 4.698 4.320 0.082 0.000 0.264 155 K C -0.474 176.132 176.600 0.010 0.000 1.007 155 K CA -0.766 55.618 56.287 0.161 0.000 0.941 155 K CB 0.697 33.284 32.500 0.144 0.000 0.966 155 K HN 0.711 nan 8.250 nan 0.000 0.480 156 K N 1.567 121.932 120.400 -0.057 0.000 2.334 156 K HA 0.228 4.597 4.320 0.082 0.000 0.265 156 K C 0.342 176.913 176.600 -0.048 0.000 1.039 156 K CA 0.306 56.553 56.287 -0.067 0.000 0.920 156 K CB 0.517 32.951 32.500 -0.109 0.000 1.160 156 K HN 0.922 nan 8.250 nan 0.000 0.451 157 G N 2.686 111.467 108.800 -0.031 0.000 2.950 157 G HA2 -0.373 3.636 3.960 0.082 0.000 0.299 157 G HA3 -0.373 3.636 3.960 0.082 0.000 0.299 157 G C 0.348 175.241 174.900 -0.013 0.000 1.310 157 G CA 0.492 45.578 45.100 -0.022 0.000 0.994 157 G HN 0.948 nan 8.290 nan 0.000 0.575 158 S N 0.036 115.732 115.700 -0.008 0.000 2.937 158 S HA 0.506 5.025 4.470 0.082 0.000 0.252 158 S C -0.078 174.535 174.600 0.021 0.000 1.022 158 S CA 0.465 58.669 58.200 0.006 0.000 1.079 158 S CB 0.305 63.507 63.200 0.003 0.000 1.035 158 S HN 0.739 nan 8.310 nan 0.000 0.594 159 N N 0.671 119.378 118.700 0.013 0.000 2.238 159 N HA 0.468 5.257 4.740 0.082 0.000 0.302 159 N C -2.116 173.417 175.510 0.039 0.000 1.072 159 N CA -0.637 52.426 53.050 0.023 0.000 0.792 159 N CB 1.807 40.280 38.487 -0.022 0.000 1.425 159 N HN 0.347 nan 8.380 nan 0.000 0.478 160 Y N 3.039 123.324 120.300 -0.026 0.000 2.749 160 Y HA 0.418 5.017 4.550 0.081 0.000 0.343 160 Y C -2.546 173.365 175.900 0.017 0.000 1.015 160 Y CA -2.022 56.083 58.100 0.008 0.000 1.270 160 Y CB 0.791 39.328 38.460 0.128 0.000 1.097 160 Y HN 0.461 nan 8.280 nan 0.000 0.571 161 P HA 0.046 nan 4.420 nan 0.000 0.272 161 P C 0.075 177.522 177.300 0.245 0.000 1.230 161 P CA -0.191 62.932 63.100 0.039 0.000 0.788 161 P CB 1.045 32.687 31.700 -0.096 0.000 0.949 162 I N 0.719 121.417 120.570 0.214 0.000 2.826 162 I HA 0.035 4.254 4.170 0.082 0.000 0.295 162 I C -0.012 176.262 176.117 0.261 0.000 1.213 162 I CA 0.217 61.652 61.300 0.225 0.000 1.436 162 I CB 0.122 38.214 38.000 0.154 0.000 1.348 162 I HN 0.314 nan 8.210 nan 0.000 0.570 163 A N 7.893 130.845 122.820 0.220 0.000 2.276 163 A HA 0.566 4.935 4.320 0.082 0.000 0.316 163 A C -0.393 177.341 177.584 0.250 0.000 1.229 163 A CA -0.565 51.577 52.037 0.175 0.000 0.851 163 A CB 0.612 19.453 19.000 -0.265 0.000 1.165 163 A HN 0.755 nan 8.150 nan 0.000 0.513 164 K N 2.184 122.775 120.400 0.318 0.000 2.695 164 K HA 0.444 4.813 4.320 0.082 0.000 0.255 164 K C -1.075 175.609 176.600 0.140 0.000 1.016 164 K CA -0.154 56.263 56.287 0.217 0.000 0.928 164 K CB 1.123 33.712 32.500 0.148 0.000 1.235 164 K HN 0.865 nan 8.250 nan 0.000 0.467 165 R N 0.938 121.530 120.500 0.154 0.000 2.707 165 R HA 0.517 4.906 4.340 0.082 0.000 0.272 165 R C -1.245 175.131 176.300 0.127 0.000 1.011 165 R CA -0.937 55.165 56.100 0.003 0.000 0.893 165 R CB 2.254 32.355 30.300 -0.332 0.000 1.233 165 R HN 0.697 nan 8.270 nan 0.000 0.464 166 S N 0.487 116.230 115.700 0.073 0.000 2.627 166 S HA 0.617 5.136 4.470 0.082 0.000 0.283 166 S C -1.621 173.071 174.600 0.154 0.000 1.127 166 S CA -0.818 57.450 58.200 0.114 0.000 0.863 166 S CB 2.023 65.248 63.200 0.042 0.000 1.121 166 S HN 0.625 nan 8.310 nan 0.000 0.479 167 Y N 1.667 121.981 120.300 0.024 0.000 2.433 167 Y HA 0.575 5.173 4.550 0.080 0.000 0.337 167 Y C -1.310 174.595 175.900 0.009 0.000 1.026 167 Y CA -0.807 57.301 58.100 0.012 0.000 1.037 167 Y CB 1.671 40.149 38.460 0.031 0.000 1.245 167 Y HN 0.882 nan 8.280 nan 0.000 0.443 168 N N 4.977 123.221 118.700 -0.760 0.000 2.437 168 N HA 0.090 4.879 4.740 0.082 0.000 0.259 168 N C -0.991 173.847 175.510 -1.119 0.000 0.983 168 N CA -0.210 52.458 53.050 -0.636 0.000 0.937 168 N CB 0.706 39.028 38.487 -0.274 0.000 1.122 168 N HN 0.810 nan 8.380 nan 0.000 0.499 169 N N 2.725 120.973 118.700 -0.753 0.000 2.416 169 N HA -0.060 4.729 4.740 0.082 0.000 0.291 169 N C 0.398 175.617 175.510 -0.484 0.000 1.257 169 N CA 0.230 52.985 53.050 -0.491 0.000 1.043 169 N CB -0.124 38.260 38.487 -0.172 0.000 1.441 169 N HN 0.530 nan 8.380 nan 0.000 0.490 170 T N -1.543 112.783 114.554 -0.380 0.000 3.163 170 T HA -0.005 4.394 4.350 0.082 0.000 0.252 170 T C 1.553 176.061 174.700 -0.320 0.000 1.056 170 T CA 0.180 62.061 62.100 -0.366 0.000 0.947 170 T CB -0.318 68.543 68.868 -0.012 0.000 1.016 170 T HN 0.316 nan 8.240 nan 0.000 0.554 171 S N 0.757 116.317 115.700 -0.232 0.000 2.515 171 S HA 0.326 4.845 4.470 0.082 0.000 0.231 171 S C 2.130 176.636 174.600 -0.156 0.000 0.987 171 S CA 0.580 58.719 58.200 -0.102 0.000 0.936 171 S CB -0.770 62.423 63.200 -0.012 0.000 0.766 171 S HN 1.153 nan 8.310 nan 0.000 0.528 172 G N -0.042 108.558 108.800 -0.332 0.000 2.195 172 G HA2 -0.204 3.805 3.960 0.082 0.000 0.246 172 G HA3 -0.204 3.805 3.960 0.082 0.000 0.246 172 G C -0.157 174.642 174.900 -0.168 0.000 0.984 172 G CA 0.231 45.187 45.100 -0.239 0.000 0.633 172 G HN 0.633 nan 8.290 nan 0.000 0.525 173 E N -0.431 119.683 120.200 -0.144 0.000 2.429 173 E HA 0.508 4.907 4.350 0.082 0.000 0.276 173 E C -0.245 176.326 176.600 -0.048 0.000 0.953 173 E CA -0.884 55.477 56.400 -0.065 0.000 0.787 173 E CB 1.100 30.803 29.700 0.005 0.000 1.307 173 E HN 0.311 nan 8.360 nan 0.000 0.458 174 Q N 1.085 120.886 119.800 0.002 0.000 2.349 174 Q HA 0.097 4.486 4.340 0.082 0.000 0.287 174 Q C -0.626 175.425 176.000 0.085 0.000 1.044 174 Q CA 0.801 56.631 55.803 0.045 0.000 0.918 174 Q CB 0.625 29.413 28.738 0.083 0.000 1.242 174 Q HN 0.330 nan 8.270 nan 0.000 0.405 175 M N 3.502 123.174 119.600 0.119 0.000 2.253 175 M HA 0.294 4.823 4.480 0.082 0.000 0.314 175 M C -1.491 174.952 176.300 0.238 0.000 1.019 175 M CA -1.130 54.265 55.300 0.158 0.000 0.932 175 M CB 1.051 33.743 32.600 0.153 0.000 1.606 175 M HN 0.570 nan 8.290 nan 0.000 0.430 176 L N 7.013 128.405 121.223 0.282 0.000 2.361 176 L HA 0.512 4.901 4.340 0.082 0.000 0.278 176 L C -1.518 175.604 176.870 0.421 0.000 1.113 176 L CA 0.549 55.612 54.840 0.372 0.000 0.849 176 L CB 0.271 42.528 42.059 0.330 0.000 1.155 176 L HN 0.651 nan 8.230 nan 0.000 0.452 177 I N 6.446 127.296 120.570 0.467 0.000 2.533 177 I HA 0.412 4.631 4.170 0.082 0.000 0.290 177 I C -0.678 175.800 176.117 0.601 0.000 1.056 177 I CA -0.461 61.126 61.300 0.479 0.000 1.057 177 I CB 1.891 40.159 38.000 0.447 0.000 1.240 177 I HN 0.530 nan 8.210 nan 0.000 0.423 178 I N 5.246 126.128 120.570 0.521 0.000 2.530 178 I HA 0.496 4.715 4.170 0.082 0.000 0.297 178 I C -1.034 175.387 176.117 0.507 0.000 1.011 178 I CA -0.482 61.067 61.300 0.415 0.000 1.107 178 I CB 1.693 39.836 38.000 0.238 0.000 1.285 178 I HN 0.649 nan 8.210 nan 0.000 0.436 179 W N 4.152 125.613 121.300 0.267 0.000 3.047 179 W HA 0.913 5.624 4.660 0.086 0.000 0.341 179 W C -0.781 175.869 176.519 0.218 0.000 1.225 179 W CA -0.852 56.636 57.345 0.239 0.000 1.150 179 W CB 0.909 30.567 29.460 0.329 0.000 1.470 179 W HN 0.593 nan 8.180 nan 0.000 0.578 180 G N 0.611 109.510 108.800 0.164 0.000 2.766 180 G HA2 0.710 4.719 3.960 0.082 0.000 0.288 180 G HA3 0.710 4.719 3.960 0.082 0.000 0.288 180 G C -2.321 172.482 174.900 -0.161 0.000 1.408 180 G CA -1.172 43.734 45.100 -0.323 0.000 0.852 180 G HN 0.968 nan 8.290 nan 0.000 0.487 181 I N -0.476 119.891 120.570 -0.339 0.000 2.582 181 I HA 0.506 4.725 4.170 0.082 0.000 0.292 181 I C -1.152 174.699 176.117 -0.443 0.000 1.066 181 I CA -1.094 60.019 61.300 -0.311 0.000 1.053 181 I CB 2.287 40.119 38.000 -0.280 0.000 1.241 181 I HN 0.645 nan 8.210 nan 0.000 0.421 182 H N 6.265 125.072 119.070 -0.439 0.000 2.604 182 H HA 0.404 5.009 4.556 0.081 0.000 0.306 182 H C -1.121 174.021 175.328 -0.311 0.000 1.075 182 H CA -0.101 55.758 56.048 -0.316 0.000 1.357 182 H CB 0.495 30.177 29.762 -0.133 0.000 1.426 182 H HN 0.402 nan 8.280 nan 0.000 0.470 183 H N 7.228 126.086 119.070 -0.352 0.000 2.685 183 H HA 0.230 4.834 4.556 0.080 0.000 0.286 183 H C -2.344 172.724 175.328 -0.433 0.000 1.102 183 H CA -2.141 53.732 56.048 -0.292 0.000 1.254 183 H CB 0.771 30.460 29.762 -0.122 0.000 1.397 183 H HN 0.618 nan 8.280 nan 0.000 0.473 184 P HA 0.041 nan 4.420 nan 0.000 0.274 184 P C 0.976 178.259 177.300 -0.029 0.000 1.246 184 P CA -0.302 62.672 63.100 -0.209 0.000 0.795 184 P CB 1.262 32.945 31.700 -0.027 0.000 1.006 185 N N 0.074 118.792 118.700 0.031 0.000 2.300 185 N HA -0.077 4.712 4.740 0.082 0.000 0.179 185 N C -0.362 175.164 175.510 0.027 0.000 1.016 185 N CA 0.920 53.992 53.050 0.037 0.000 0.876 185 N CB 0.008 38.527 38.487 0.052 0.000 0.979 185 N HN 0.550 nan 8.380 nan 0.000 0.432 186 D N -3.359 117.060 120.400 0.031 0.000 2.639 186 D HA 0.208 4.897 4.640 0.082 0.000 0.271 186 D C -0.419 175.899 176.300 0.030 0.000 1.254 186 D CA -0.677 53.338 54.000 0.026 0.000 0.810 186 D CB 0.302 41.116 40.800 0.022 0.000 1.351 186 D HN -0.298 nan 8.370 nan 0.000 0.427 187 D N -0.149 120.266 120.400 0.024 0.000 2.182 187 D HA -0.120 4.569 4.640 0.082 0.000 0.201 187 D C 1.990 178.304 176.300 0.024 0.000 0.986 187 D CA 1.786 55.801 54.000 0.026 0.000 0.847 187 D CB -0.338 40.474 40.800 0.020 0.000 0.942 187 D HN 0.504 nan 8.370 nan 0.000 0.467 188 A N 0.851 123.682 122.820 0.018 0.000 1.898 188 A HA -0.184 4.185 4.320 0.082 0.000 0.216 188 A C 2.124 179.711 177.584 0.005 0.000 1.181 188 A CA 1.498 53.540 52.037 0.010 0.000 0.620 188 A CB -0.486 18.519 19.000 0.008 0.000 0.819 188 A HN 0.225 nan 8.150 nan 0.000 0.442 189 E N -0.628 119.583 120.200 0.017 0.000 2.077 189 E HA -0.312 4.087 4.350 0.082 0.000 0.193 189 E C 2.177 178.777 176.600 -0.001 0.000 0.989 189 E CA 1.600 58.010 56.400 0.017 0.000 0.800 189 E CB -0.121 29.616 29.700 0.063 0.000 0.746 189 E HN 0.621 nan 8.360 nan 0.000 0.452 190 Q N 0.934 120.766 119.800 0.053 0.000 2.061 190 Q HA -0.183 4.206 4.340 0.082 0.000 0.204 190 Q C 2.054 178.092 176.000 0.063 0.000 0.984 190 Q CA 2.020 57.899 55.803 0.127 0.000 0.846 190 Q CB -0.086 28.721 28.738 0.115 0.000 0.902 190 Q HN 0.200 nan 8.270 nan 0.000 0.421 191 R N -0.872 119.640 120.500 0.021 0.000 2.075 191 R HA -0.041 4.348 4.340 0.082 0.000 0.232 191 R C 2.385 178.662 176.300 -0.039 0.000 1.126 191 R CA 1.644 57.747 56.100 0.005 0.000 0.963 191 R CB -0.608 29.697 30.300 0.008 0.000 0.858 191 R HN 0.314 nan 8.270 nan 0.000 0.435 192 T N 2.036 116.550 114.554 -0.066 0.000 2.684 192 T HA -0.094 4.305 4.350 0.082 0.000 0.267 192 T C 1.987 176.580 174.700 -0.178 0.000 1.036 192 T CA 1.155 63.198 62.100 -0.094 0.000 1.148 192 T CB -0.134 68.684 68.868 -0.084 0.000 0.863 192 T HN 0.124 nan 8.240 nan 0.000 0.436 193 L N -1.108 119.906 121.223 -0.350 0.000 2.068 193 L HA 0.011 4.400 4.340 0.082 0.000 0.204 193 L C 1.849 178.335 176.870 -0.639 0.000 1.076 193 L CA 1.374 55.785 54.840 -0.715 0.000 0.753 193 L CB -0.235 40.990 42.059 -1.391 0.000 0.910 193 L HN 0.327 nan 8.230 nan 0.000 0.439 194 Y N -2.284 117.999 120.300 -0.029 0.000 2.471 194 Y HA 0.145 4.745 4.550 0.082 0.000 0.249 194 Y C 1.636 177.501 175.900 -0.058 0.000 1.116 194 Y CA -0.099 57.937 58.100 -0.108 0.000 1.240 194 Y CB 0.227 38.490 38.460 -0.328 0.000 1.251 194 Y HN 0.053 nan 8.280 nan 0.000 0.527 195 Q N 0.452 120.298 119.800 0.078 0.000 2.171 195 Q HA -0.266 4.123 4.340 0.082 0.000 0.177 195 Q C -0.566 175.466 176.000 0.053 0.000 2.915 195 Q CA 2.095 57.935 55.803 0.063 0.000 0.195 195 Q CB -1.551 27.241 28.738 0.090 0.000 0.201 195 Q HN 0.437 nan 8.270 nan 0.000 0.378 196 N N 0.506 119.232 118.700 0.043 0.000 2.479 196 N HA 0.343 5.131 4.740 0.082 0.000 0.257 196 N C -0.240 175.272 175.510 0.003 0.000 1.232 196 N CA 0.778 53.835 53.050 0.012 0.000 0.920 196 N CB 0.804 39.275 38.487 -0.027 0.000 1.105 196 N HN 0.291 nan 8.380 nan 0.000 0.444 197 V N -1.173 118.746 119.914 0.008 0.000 3.113 197 V HA 0.698 4.867 4.120 0.082 0.000 0.316 197 V C 0.974 177.073 176.094 0.007 0.000 1.125 197 V CA -0.749 61.556 62.300 0.008 0.000 1.026 197 V CB 1.340 33.175 31.823 0.020 0.000 1.080 197 V HN 0.883 nan 8.190 nan 0.000 0.444 198 G N 1.582 110.388 108.800 0.011 0.000 2.333 198 G HA2 -0.173 3.835 3.960 0.082 0.000 0.296 198 G HA3 -0.173 3.835 3.960 0.082 0.000 0.296 198 G C 0.114 175.040 174.900 0.043 0.000 1.059 198 G CA 0.460 45.578 45.100 0.030 0.000 1.050 198 G HN 1.308 nan 8.290 nan 0.000 0.508 199 T N -1.902 112.646 114.554 -0.011 0.000 2.897 199 T HA 0.848 5.247 4.350 0.082 0.000 0.278 199 T C -0.099 174.619 174.700 0.031 0.000 0.981 199 T CA -0.069 61.989 62.100 -0.070 0.000 0.973 199 T CB 2.176 70.885 68.868 -0.267 0.000 1.092 199 T HN 1.640 nan 8.240 nan 0.000 0.543 200 Y N -2.561 117.681 120.300 -0.095 0.000 2.638 200 Y HA 0.725 5.323 4.550 0.080 0.000 0.335 200 Y C -1.895 173.967 175.900 -0.064 0.000 1.155 200 Y CA -1.675 56.387 58.100 -0.062 0.000 1.046 200 Y CB 0.858 39.302 38.460 -0.026 0.000 1.303 200 Y HN 0.522 nan 8.280 nan 0.000 0.460 201 V N 2.724 122.686 119.914 0.080 0.000 2.531 201 V HA 0.711 4.880 4.120 0.082 0.000 0.301 201 V C -0.689 175.529 176.094 0.206 0.000 1.034 201 V CA -0.252 62.086 62.300 0.064 0.000 0.865 201 V CB 1.510 33.365 31.823 0.054 0.000 0.995 201 V HN 0.993 nan 8.190 nan 0.000 0.424 202 S N 4.138 119.956 115.700 0.196 0.000 2.542 202 S HA 0.921 5.440 4.470 0.082 0.000 0.293 202 S C -1.154 173.390 174.600 -0.093 0.000 1.089 202 S CA -0.706 57.555 58.200 0.102 0.000 0.961 202 S CB 2.176 65.464 63.200 0.147 0.000 1.062 202 S HN 0.464 nan 8.310 nan 0.000 0.483 203 V N 1.239 121.002 119.914 -0.252 0.000 2.686 203 V HA 0.870 5.039 4.120 0.082 0.000 0.306 203 V C 0.310 176.163 176.094 -0.401 0.000 1.065 203 V CA -0.228 61.728 62.300 -0.574 0.000 0.894 203 V CB 1.819 32.959 31.823 -1.138 0.000 1.004 203 V HN 1.302 nan 8.190 nan 0.000 0.424 204 G N 1.687 110.260 108.800 -0.378 0.000 2.638 204 G HA2 0.780 4.789 3.960 0.082 0.000 0.302 204 G HA3 0.780 4.789 3.960 0.082 0.000 0.302 204 G C -0.567 174.202 174.900 -0.218 0.000 1.365 204 G CA 0.053 45.012 45.100 -0.235 0.000 0.987 204 G HN 0.884 nan 8.290 nan 0.000 0.495 205 T N -2.062 112.404 114.554 -0.146 0.000 2.724 205 T HA 0.523 4.922 4.350 0.082 0.000 0.274 205 T C 1.464 176.134 174.700 -0.050 0.000 0.984 205 T CA 0.184 62.230 62.100 -0.091 0.000 1.024 205 T CB 1.200 70.032 68.868 -0.060 0.000 1.320 205 T HN 0.233 nan 8.240 nan 0.000 0.555 206 S N 0.456 116.142 115.700 -0.024 0.000 2.400 206 S HA -0.063 4.456 4.470 0.082 0.000 0.232 206 S C 1.859 176.454 174.600 -0.007 0.000 1.025 206 S CA 2.018 60.213 58.200 -0.009 0.000 0.993 206 S CB -0.714 62.491 63.200 0.009 0.000 0.808 206 S HN 0.977 nan 8.310 nan 0.000 0.478 207 T N -2.197 112.353 114.554 -0.006 0.000 2.958 207 T HA 0.374 4.773 4.350 0.082 0.000 0.256 207 T C 0.062 174.757 174.700 -0.008 0.000 0.983 207 T CA -0.422 61.678 62.100 -0.001 0.000 0.924 207 T CB -0.093 68.782 68.868 0.013 0.000 1.136 207 T HN 0.162 nan 8.240 nan 0.000 0.506 208 L N 2.426 123.636 121.223 -0.021 0.000 2.307 208 L HA 0.807 5.196 4.340 0.082 0.000 0.282 208 L C -1.118 175.722 176.870 -0.050 0.000 1.051 208 L CA -0.477 54.348 54.840 -0.024 0.000 0.804 208 L CB 1.426 43.471 42.059 -0.024 0.000 1.197 208 L HN 0.218 nan 8.230 nan 0.000 0.431 209 N N 3.522 122.205 118.700 -0.028 0.000 2.500 209 N HA 0.487 5.276 4.740 0.082 0.000 0.291 209 N C -1.786 173.719 175.510 -0.007 0.000 1.092 209 N CA -0.583 52.444 53.050 -0.038 0.000 0.890 209 N CB 1.068 39.539 38.487 -0.027 0.000 1.466 209 N HN 0.716 nan 8.380 nan 0.000 0.507 210 K N 2.358 122.750 120.400 -0.013 0.000 2.543 210 K HA 0.461 4.830 4.320 0.082 0.000 0.255 210 K C -1.672 174.954 176.600 0.043 0.000 0.934 210 K CA -0.752 55.565 56.287 0.049 0.000 0.810 210 K CB 1.519 34.113 32.500 0.157 0.000 1.315 210 K HN 0.518 nan 8.250 nan 0.000 0.433 211 R N 2.553 123.089 120.500 0.061 0.000 2.532 211 R HA 0.428 4.817 4.340 0.082 0.000 0.297 211 R C -1.445 174.919 176.300 0.107 0.000 0.984 211 R CA -0.437 55.712 56.100 0.082 0.000 0.884 211 R CB 1.910 32.224 30.300 0.023 0.000 1.182 211 R HN 0.662 nan 8.270 nan 0.000 0.442 212 S N 4.432 120.219 115.700 0.145 0.000 2.503 212 S HA 0.506 5.025 4.470 0.082 0.000 0.301 212 S C -0.552 174.121 174.600 0.121 0.000 1.087 212 S CA -0.783 57.496 58.200 0.131 0.000 1.042 212 S CB 1.503 64.790 63.200 0.145 0.000 1.043 212 S HN 0.621 nan 8.310 nan 0.000 0.489 213 I N 0.609 121.242 120.570 0.106 0.000 2.474 213 I HA 0.664 4.882 4.170 0.082 0.000 0.294 213 I C -3.025 173.149 176.117 0.096 0.000 1.005 213 I CA -2.416 58.937 61.300 0.089 0.000 1.113 213 I CB 1.343 39.392 38.000 0.081 0.000 1.289 213 I HN 0.278 nan 8.210 nan 0.000 0.436 214 P HA 0.199 nan 4.420 nan 0.000 0.268 214 P C -1.374 176.024 177.300 0.163 0.000 1.205 214 P CA -0.017 63.129 63.100 0.077 0.000 0.771 214 P CB 0.394 32.053 31.700 -0.069 0.000 0.858 215 E N 2.490 122.895 120.200 0.342 0.000 2.092 215 E HA 0.348 4.747 4.350 0.082 0.000 0.271 215 E C -0.368 176.263 176.600 0.051 0.000 0.919 215 E CA -0.401 56.045 56.400 0.076 0.000 0.760 215 E CB 0.874 30.489 29.700 -0.143 0.000 1.106 215 E HN 0.377 nan 8.360 nan 0.000 0.408 216 I N 2.999 123.583 120.570 0.023 0.000 2.304 216 I HA 0.545 4.764 4.170 0.082 0.000 0.291 216 I C -0.113 176.005 176.117 0.002 0.000 1.018 216 I CA -0.300 61.008 61.300 0.013 0.000 1.260 216 I CB 1.057 39.067 38.000 0.017 0.000 1.390 216 I HN 0.525 nan 8.210 nan 0.000 0.475 217 A N 3.817 126.637 122.820 0.000 0.000 2.594 217 A HA 0.556 4.925 4.320 0.082 0.000 0.296 217 A C -0.484 177.102 177.584 0.003 0.000 1.056 217 A CA -0.603 51.433 52.037 -0.003 0.000 0.693 217 A CB 1.169 20.159 19.000 -0.016 0.000 1.278 217 A HN 0.486 nan 8.150 nan 0.000 0.408 218 T N 2.262 116.819 114.554 0.004 0.000 2.888 218 T HA 0.477 4.876 4.350 0.082 0.000 0.301 218 T C 0.213 174.916 174.700 0.005 0.000 1.001 218 T CA 0.501 62.605 62.100 0.007 0.000 1.147 218 T CB -0.112 68.760 68.868 0.007 0.000 0.931 218 T HN 0.598 nan 8.240 nan 0.000 0.541 219 R N 2.684 123.190 120.500 0.009 0.000 2.774 219 R HA 0.477 4.866 4.340 0.082 0.000 0.272 219 R C -2.856 173.448 176.300 0.007 0.000 1.000 219 R CA -2.122 53.982 56.100 0.007 0.000 0.906 219 R CB 0.946 31.252 30.300 0.011 0.000 1.227 219 R HN 0.359 nan 8.270 nan 0.000 0.468 220 P HA 0.057 nan 4.420 nan 0.000 0.269 220 P C -1.028 176.270 177.300 -0.002 0.000 1.215 220 P CA -0.252 62.850 63.100 0.002 0.000 0.780 220 P CB 0.518 32.219 31.700 0.003 0.000 0.898 221 K N 0.805 121.201 120.400 -0.008 0.000 2.276 221 K HA 0.409 4.778 4.320 0.082 0.000 0.283 221 K C -0.726 175.858 176.600 -0.026 0.000 1.044 221 K CA -0.533 55.742 56.287 -0.020 0.000 0.944 221 K CB 0.650 33.139 32.500 -0.019 0.000 1.012 221 K HN 0.147 nan 8.250 nan 0.000 0.472 222 V N 3.719 123.604 119.914 -0.047 0.000 2.531 222 V HA 0.105 4.274 4.120 0.082 0.000 0.301 222 V C -0.191 175.855 176.094 -0.080 0.000 1.034 222 V CA -1.086 61.187 62.300 -0.045 0.000 0.865 222 V CB 1.420 33.226 31.823 -0.029 0.000 0.995 222 V HN 0.861 nan 8.190 nan 0.000 0.424 223 N N 3.826 122.492 118.700 -0.057 0.000 2.710 223 N HA -0.231 4.558 4.740 0.082 0.000 0.249 223 N C 1.177 176.639 175.510 -0.081 0.000 1.059 223 N CA 1.681 54.693 53.050 -0.064 0.000 0.720 223 N CB -1.037 37.405 38.487 -0.075 0.000 0.983 223 N HN 1.593 nan 8.380 nan 0.000 0.544 224 G N -1.988 106.774 108.800 -0.064 0.000 2.175 224 G HA2 -0.296 3.713 3.960 0.082 0.000 0.244 224 G HA3 -0.296 3.713 3.960 0.082 0.000 0.244 224 G C -0.342 174.520 174.900 -0.064 0.000 0.982 224 G CA 0.378 45.447 45.100 -0.051 0.000 0.641 224 G HN 0.426 nan 8.290 nan 0.000 0.527 225 Q N -0.223 119.508 119.800 -0.114 0.000 2.340 225 Q HA 0.618 5.007 4.340 0.082 0.000 0.268 225 Q C 1.038 176.999 176.000 -0.066 0.000 1.031 225 Q CA -0.105 55.623 55.803 -0.125 0.000 0.804 225 Q CB 1.480 29.990 28.738 -0.380 0.000 1.286 225 Q HN 0.399 nan 8.270 nan 0.000 0.448 226 G N 1.558 110.358 108.800 0.000 0.000 2.683 226 G HA2 0.086 4.095 3.960 0.082 0.000 0.213 226 G HA3 0.086 4.095 3.960 0.082 0.000 0.213 226 G C 0.653 175.591 174.900 0.064 0.000 1.142 226 G CA 0.366 45.480 45.100 0.023 0.000 0.793 226 G HN 0.573 nan 8.290 nan 0.000 0.534 227 G N -0.170 108.709 108.800 0.132 0.000 2.606 227 G HA2 0.508 4.517 3.960 0.082 0.000 0.252 227 G HA3 0.508 4.517 3.960 0.082 0.000 0.252 227 G C -0.325 174.771 174.900 0.327 0.000 1.206 227 G CA -0.495 44.755 45.100 0.250 0.000 0.861 227 G HN 0.128 nan 8.290 nan 0.000 0.561 228 R N -0.191 120.523 120.500 0.357 0.000 2.837 228 R HA 0.500 4.889 4.340 0.082 0.000 0.271 228 R C -0.639 175.926 176.300 0.440 0.000 0.993 228 R CA -0.819 55.531 56.100 0.417 0.000 0.931 228 R CB 2.049 32.505 30.300 0.260 0.000 1.206 228 R HN 0.507 nan 8.270 nan 0.000 0.474 229 M N 1.234 121.058 119.600 0.373 0.000 2.190 229 M HA 0.321 4.850 4.480 0.082 0.000 0.312 229 M C -0.385 175.779 176.300 -0.226 0.000 0.990 229 M CA -0.436 54.859 55.300 -0.008 0.000 0.927 229 M CB 2.502 35.065 32.600 -0.062 0.000 1.571 229 M HN 0.411 nan 8.290 nan 0.000 0.427 230 E N 3.498 123.474 120.200 -0.374 0.000 2.113 230 E HA 0.485 4.884 4.350 0.082 0.000 0.273 230 E C -1.718 174.512 176.600 -0.617 0.000 0.924 230 E CA -0.390 55.840 56.400 -0.284 0.000 0.764 230 E CB 1.041 30.747 29.700 0.011 0.000 1.104 230 E HN 0.431 nan 8.360 nan 0.000 0.406 231 F N 1.817 121.536 119.950 -0.384 0.000 2.470 231 F HA 0.473 5.046 4.527 0.076 0.000 0.329 231 F C 0.382 175.665 175.800 -0.863 0.000 1.072 231 F CA -0.408 57.160 58.000 -0.719 0.000 0.989 231 F CB 2.196 40.568 39.000 -1.046 0.000 1.193 231 F HN 0.289 nan 8.300 nan 0.000 0.481 232 S N 1.425 116.623 115.700 -0.836 0.000 2.618 232 S HA 0.619 5.138 4.470 0.082 0.000 0.277 232 S C -1.761 172.362 174.600 -0.795 0.000 1.138 232 S CA -0.810 56.885 58.200 -0.843 0.000 0.844 232 S CB 2.329 64.893 63.200 -1.060 0.000 1.127 232 S HN 0.694 nan 8.310 nan 0.000 0.474 233 W N 0.091 121.101 121.300 -0.484 0.000 3.118 233 W HA 0.779 5.478 4.660 0.065 0.000 0.328 233 W C -1.370 175.270 176.519 0.203 0.000 1.239 233 W CA -0.670 56.649 57.345 -0.043 0.000 1.176 233 W CB 0.912 30.478 29.460 0.176 0.000 1.433 233 W HN 0.694 nan 8.180 nan 0.000 0.562 234 T N 1.139 116.037 114.554 0.574 0.000 2.843 234 T HA 0.589 4.988 4.350 0.082 0.000 0.302 234 T C -1.640 173.357 174.700 0.495 0.000 1.232 234 T CA -0.666 61.634 62.100 0.334 0.000 1.009 234 T CB 1.646 70.712 68.868 0.330 0.000 1.254 234 T HN 0.454 nan 8.240 nan 0.000 0.504 235 L N 3.315 124.755 121.223 0.362 0.000 2.272 235 L HA 0.554 4.943 4.340 0.082 0.000 0.289 235 L C -0.607 176.388 176.870 0.209 0.000 1.032 235 L CA -1.004 54.029 54.840 0.320 0.000 0.810 235 L CB 1.398 43.639 42.059 0.302 0.000 1.205 235 L HN 0.477 nan 8.230 nan 0.000 0.422 236 L N 4.284 125.623 121.223 0.193 0.000 2.276 236 L HA 0.309 4.698 4.340 0.082 0.000 0.286 236 L C 0.328 177.250 176.870 0.087 0.000 1.061 236 L CA 0.038 54.957 54.840 0.132 0.000 0.807 236 L CB 0.667 42.821 42.059 0.160 0.000 1.177 236 L HN 0.430 nan 8.230 nan 0.000 0.429 237 E N 1.913 122.147 120.200 0.057 0.000 2.392 237 E HA 0.142 4.541 4.350 0.082 0.000 0.259 237 E C -0.049 176.525 176.600 -0.044 0.000 1.108 237 E CA -0.041 56.376 56.400 0.029 0.000 0.916 237 E CB 0.392 30.121 29.700 0.049 0.000 0.989 237 E HN 0.722 nan 8.360 nan 0.000 0.432 238 T N -1.300 113.182 114.554 -0.121 0.000 2.905 238 T HA -0.083 4.316 4.350 0.082 0.000 0.299 238 T C 0.361 174.901 174.700 -0.267 0.000 1.024 238 T CA 0.205 62.054 62.100 -0.417 0.000 1.151 238 T CB -0.213 68.336 68.868 -0.532 0.000 0.987 238 T HN 0.787 nan 8.240 nan 0.000 0.535 239 W N -0.789 120.489 121.300 -0.037 0.000 1.628 239 W HA -0.219 4.490 4.660 0.082 0.000 0.245 239 W C 0.367 176.846 176.519 -0.066 0.000 0.995 239 W CA 0.529 57.838 57.345 -0.060 0.000 0.424 239 W CB -1.777 27.660 29.460 -0.038 0.000 2.004 239 W HN 0.828 nan 8.180 nan 0.000 1.271 240 D N 0.489 120.936 120.400 0.078 0.000 2.354 240 D HA 0.483 5.172 4.640 0.082 0.000 0.247 240 D C -0.200 176.084 176.300 -0.027 0.000 1.138 240 D CA -0.025 53.996 54.000 0.035 0.000 0.958 240 D CB 1.264 42.083 40.800 0.031 0.000 1.144 240 D HN -0.200 nan 8.370 nan 0.000 0.458 241 V N 2.962 122.858 119.914 -0.030 0.000 2.555 241 V HA 0.385 4.554 4.120 0.082 0.000 0.302 241 V C 0.047 176.110 176.094 -0.052 0.000 1.038 241 V CA -0.859 61.407 62.300 -0.057 0.000 0.887 241 V CB 1.649 33.443 31.823 -0.049 0.000 0.991 241 V HN 0.506 nan 8.190 nan 0.000 0.434 242 I N 4.648 125.198 120.570 -0.033 0.000 2.412 242 I HA 0.521 4.740 4.170 0.082 0.000 0.296 242 I C -0.659 175.364 176.117 -0.157 0.000 0.987 242 I CA -0.322 60.901 61.300 -0.129 0.000 1.180 242 I CB 1.184 39.112 38.000 -0.120 0.000 1.340 242 I HN 0.605 nan 8.210 nan 0.000 0.455 243 N N 7.516 126.035 118.700 -0.301 0.000 2.399 243 N HA 0.373 5.162 4.740 0.082 0.000 0.280 243 N C -1.549 173.738 175.510 -0.372 0.000 1.008 243 N CA -0.271 52.656 53.050 -0.205 0.000 0.894 243 N CB 1.697 40.116 38.487 -0.113 0.000 1.273 243 N HN 0.329 nan 8.380 nan 0.000 0.486 244 F N 0.746 120.681 119.950 -0.025 0.000 2.443 244 F HA 0.372 4.947 4.527 0.080 0.000 0.335 244 F C 0.751 176.572 175.800 0.035 0.000 1.104 244 F CA -0.605 57.377 58.000 -0.030 0.000 1.013 244 F CB 1.792 40.811 39.000 0.032 0.000 1.136 244 F HN 0.319 nan 8.300 nan 0.000 0.470 245 E N 1.651 121.967 120.200 0.195 0.000 2.290 245 E HA 0.562 4.961 4.350 0.082 0.000 0.274 245 E C -1.712 174.920 176.600 0.053 0.000 0.889 245 E CA -0.491 56.007 56.400 0.164 0.000 0.760 245 E CB 1.919 31.736 29.700 0.196 0.000 1.206 245 E HN 0.533 nan 8.360 nan 0.000 0.419 246 S N 1.724 117.384 115.700 -0.066 0.000 2.543 246 S HA 0.274 4.792 4.470 0.082 0.000 0.271 246 S C -0.014 174.418 174.600 -0.281 0.000 1.148 246 S CA -0.203 57.816 58.200 -0.302 0.000 0.914 246 S CB 1.457 64.549 63.200 -0.181 0.000 1.096 246 S HN 0.587 nan 8.310 nan 0.000 0.471 247 T N 0.523 114.712 114.554 -0.608 0.000 3.122 247 T HA 0.591 4.990 4.350 0.082 0.000 0.250 247 T C 0.837 175.196 174.700 -0.568 0.000 1.067 247 T CA 0.217 62.109 62.100 -0.347 0.000 0.966 247 T CB -0.162 68.500 68.868 -0.343 0.000 1.002 247 T HN 1.450 nan 8.240 nan 0.000 0.542 248 G N 0.774 109.125 108.800 -0.748 0.000 2.329 248 G HA2 0.292 4.301 3.960 0.082 0.000 0.308 248 G HA3 0.292 4.301 3.960 0.082 0.000 0.308 248 G C -0.301 174.026 174.900 -0.955 0.000 1.587 248 G CA -0.440 43.943 45.100 -1.195 0.000 0.978 248 G HN 0.027 nan 8.290 nan 0.000 0.685 249 N N -2.204 115.659 118.700 -1.395 0.000 2.979 249 N HA -0.180 4.609 4.740 0.082 0.000 0.234 249 N C 0.415 175.664 175.510 -0.435 0.000 0.938 249 N CA 0.987 53.425 53.050 -1.022 0.000 0.961 249 N CB -0.667 37.400 38.487 -0.701 0.000 1.089 249 N HN 1.026 nan 8.380 nan 0.000 0.576 250 L N 2.567 123.585 121.223 -0.341 0.000 2.360 250 L HA 0.351 4.739 4.340 0.082 0.000 0.276 250 L C -0.012 176.772 176.870 -0.144 0.000 1.121 250 L CA 0.001 54.737 54.840 -0.174 0.000 0.845 250 L CB 0.452 42.410 42.059 -0.168 0.000 1.143 250 L HN -0.011 nan 8.230 nan 0.000 0.452 251 I N 6.236 126.778 120.570 -0.047 0.000 2.307 251 I HA 0.384 4.603 4.170 0.082 0.000 0.287 251 I C 0.528 176.696 176.117 0.085 0.000 1.054 251 I CA -0.378 60.953 61.300 0.051 0.000 1.218 251 I CB 0.220 38.320 38.000 0.167 0.000 1.398 251 I HN 0.767 nan 8.210 nan 0.000 0.475 252 A N 9.947 132.746 122.820 -0.034 0.000 2.316 252 A HA 0.769 5.138 4.320 0.082 0.000 0.284 252 A C -2.351 175.254 177.584 0.035 0.000 1.115 252 A CA -1.213 50.756 52.037 -0.114 0.000 0.812 252 A CB 0.183 19.085 19.000 -0.163 0.000 1.064 252 A HN 0.432 nan 8.150 nan 0.000 0.489 253 P HA 0.188 nan 4.420 nan 0.000 0.277 253 P C -0.009 177.308 177.300 0.028 0.000 1.240 253 P CA -0.048 63.103 63.100 0.085 0.000 0.798 253 P CB 1.280 33.054 31.700 0.123 0.000 0.979 254 E N 0.941 121.157 120.200 0.027 0.000 2.251 254 E HA 0.018 4.417 4.350 0.082 0.000 0.194 254 E C -0.358 175.989 176.600 -0.422 0.000 0.964 254 E CA 0.266 56.574 56.400 -0.154 0.000 0.868 254 E CB 0.183 29.797 29.700 -0.143 0.000 0.828 254 E HN 0.435 nan 8.360 nan 0.000 0.481 255 Y N -0.926 119.263 120.300 -0.185 0.000 2.509 255 Y HA 0.609 5.208 4.550 0.080 0.000 0.341 255 Y C 0.534 176.159 175.900 -0.459 0.000 1.038 255 Y CA -0.586 57.285 58.100 -0.381 0.000 1.089 255 Y CB 2.183 40.326 38.460 -0.529 0.000 1.241 255 Y HN -0.058 nan 8.280 nan 0.000 0.468 256 G N 0.739 109.306 108.800 -0.389 0.000 2.600 256 G HA2 0.684 4.692 3.960 0.082 0.000 0.303 256 G HA3 0.684 4.692 3.960 0.082 0.000 0.303 256 G C -2.024 172.490 174.900 -0.643 0.000 1.253 256 G CA -0.721 44.172 45.100 -0.344 0.000 0.974 256 G HN 0.369 nan 8.290 nan 0.000 0.483 257 F N 0.219 120.122 119.950 -0.077 0.000 2.507 257 F HA 0.416 4.992 4.527 0.083 0.000 0.328 257 F C 0.444 176.144 175.800 -0.167 0.000 1.136 257 F CA -0.898 56.950 58.000 -0.254 0.000 0.930 257 F CB 2.385 41.210 39.000 -0.292 0.000 1.166 257 F HN 0.066 nan 8.300 nan 0.000 0.436 258 K N 4.435 124.782 120.400 -0.088 0.000 2.339 258 K HA 0.502 4.871 4.320 0.082 0.000 0.286 258 K C -0.681 175.956 176.600 0.060 0.000 1.050 258 K CA -0.219 56.073 56.287 0.009 0.000 0.956 258 K CB 1.587 34.101 32.500 0.024 0.000 0.990 258 K HN 0.679 nan 8.250 nan 0.000 0.475 259 I N 1.053 121.695 120.570 0.120 0.000 2.468 259 I HA 0.189 4.408 4.170 0.082 0.000 0.285 259 I C -1.216 174.957 176.117 0.093 0.000 1.039 259 I CA -0.324 61.066 61.300 0.150 0.000 1.074 259 I CB 1.552 39.666 38.000 0.190 0.000 1.228 259 I HN 0.448 nan 8.210 nan 0.000 0.436 260 S N 7.353 123.094 115.700 0.067 0.000 2.498 260 S HA 0.445 4.964 4.470 0.082 0.000 0.324 260 S C -0.676 173.906 174.600 -0.030 0.000 1.071 260 S CA -0.857 57.359 58.200 0.026 0.000 1.113 260 S CB 1.085 64.306 63.200 0.036 0.000 0.976 260 S HN 0.511 nan 8.310 nan 0.000 0.462 261 K N 2.209 122.590 120.400 -0.032 0.000 2.201 261 K HA 0.313 4.682 4.320 0.082 0.000 0.278 261 K C 0.051 176.601 176.600 -0.084 0.000 1.027 261 K CA -0.505 55.737 56.287 -0.074 0.000 0.909 261 K CB 1.335 33.810 32.500 -0.042 0.000 1.062 261 K HN 0.418 nan 8.250 nan 0.000 0.465 262 R N 2.399 122.821 120.500 -0.131 0.000 3.785 262 R HA 0.114 4.503 4.340 0.082 0.000 0.255 262 R C 0.139 176.350 176.300 -0.147 0.000 1.485 262 R CA 0.357 56.379 56.100 -0.130 0.000 1.555 262 R CB -0.433 29.775 30.300 -0.153 0.000 1.362 262 R HN 1.017 nan 8.270 nan 0.000 0.702 263 G N 0.799 109.535 108.800 -0.105 0.000 2.525 263 G HA2 -0.311 3.698 3.960 0.082 0.000 0.248 263 G HA3 -0.311 3.698 3.960 0.082 0.000 0.248 263 G C -0.697 174.145 174.900 -0.095 0.000 1.238 263 G CA -0.131 44.912 45.100 -0.094 0.000 0.926 263 G HN 0.691 nan 8.290 nan 0.000 0.574 264 S N -1.688 113.967 115.700 -0.076 0.000 2.546 264 S HA 0.881 5.400 4.470 0.082 0.000 0.274 264 S C -0.262 174.370 174.600 0.053 0.000 1.121 264 S CA 0.811 58.957 58.200 -0.090 0.000 0.887 264 S CB 2.018 65.126 63.200 -0.152 0.000 1.094 264 S HN 2.141 nan 8.310 nan 0.000 0.474 265 S N 1.091 116.814 115.700 0.039 0.000 4.163 265 S HA 0.994 5.512 4.470 0.082 0.000 0.246 265 S C 0.067 174.711 174.600 0.074 0.000 1.069 265 S CA -0.054 58.278 58.200 0.220 0.000 1.544 265 S CB 0.841 64.197 63.200 0.261 0.000 1.166 265 S HN 1.772 nan 8.310 nan 0.000 0.747 266 G N 0.124 108.973 108.800 0.081 0.000 2.600 266 G HA2 0.570 4.579 3.960 0.082 0.000 0.293 266 G HA3 0.570 4.579 3.960 0.082 0.000 0.293 266 G C -1.895 173.027 174.900 0.036 0.000 1.408 266 G CA -0.731 44.379 45.100 0.017 0.000 0.782 266 G HN 0.659 nan 8.290 nan 0.000 0.482 267 I N 0.808 121.366 120.570 -0.020 0.000 2.392 267 I HA 0.459 4.678 4.170 0.082 0.000 0.295 267 I C 0.043 176.146 176.117 -0.023 0.000 0.985 267 I CA -0.528 60.749 61.300 -0.038 0.000 1.221 267 I CB 1.909 39.849 38.000 -0.099 0.000 1.366 267 I HN 0.381 nan 8.210 nan 0.000 0.467 268 M N 6.798 126.401 119.600 0.005 0.000 2.167 268 M HA 0.377 4.906 4.480 0.082 0.000 0.333 268 M C -1.172 175.097 176.300 -0.053 0.000 1.030 268 M CA -0.626 54.666 55.300 -0.015 0.000 0.963 268 M CB 0.917 33.548 32.600 0.051 0.000 1.589 268 M HN 0.391 nan 8.290 nan 0.000 0.431 269 K N 3.799 124.160 120.400 -0.065 0.000 2.262 269 K HA 0.465 4.834 4.320 0.082 0.000 0.282 269 K C -0.573 175.985 176.600 -0.071 0.000 1.066 269 K CA -0.260 55.989 56.287 -0.064 0.000 0.901 269 K CB 1.415 33.890 32.500 -0.042 0.000 1.089 269 K HN 0.819 nan 8.250 nan 0.000 0.476 270 T N 0.619 115.130 114.554 -0.072 0.000 2.775 270 T HA 0.133 4.532 4.350 0.082 0.000 0.320 270 T C -0.387 174.274 174.700 -0.065 0.000 1.597 270 T CA -0.497 61.560 62.100 -0.071 0.000 1.022 270 T CB 1.231 70.048 68.868 -0.086 0.000 1.485 270 T HN 0.457 nan 8.240 nan 0.000 0.494 271 E N 0.985 121.153 120.200 -0.054 0.000 2.474 271 E HA 0.183 4.582 4.350 0.082 0.000 0.194 271 E C 0.240 176.808 176.600 -0.053 0.000 1.041 271 E CA 0.245 56.615 56.400 -0.050 0.000 0.874 271 E CB 0.292 29.971 29.700 -0.035 0.000 0.914 271 E HN 0.481 nan 8.360 nan 0.000 0.498 272 K N 1.361 121.728 120.400 -0.055 0.000 2.258 272 K HA 0.178 4.547 4.320 0.082 0.000 0.264 272 K C 0.593 177.155 176.600 -0.063 0.000 1.007 272 K CA 0.160 56.416 56.287 -0.050 0.000 0.941 272 K CB 0.684 33.156 32.500 -0.046 0.000 0.966 272 K HN -0.011 nan 8.250 nan 0.000 0.480 273 T N -1.075 113.445 114.554 -0.057 0.000 2.924 273 T HA 0.348 4.747 4.350 0.082 0.000 0.291 273 T C -0.212 174.452 174.700 -0.060 0.000 1.045 273 T CA -1.106 60.951 62.100 -0.073 0.000 1.015 273 T CB 1.078 69.901 68.868 -0.074 0.000 1.103 273 T HN 0.323 nan 8.240 nan 0.000 0.496 274 L N 0.984 122.162 121.223 -0.075 0.000 2.492 274 L HA 0.270 4.659 4.340 0.082 0.000 0.280 274 L C 0.733 177.582 176.870 -0.035 0.000 1.240 274 L CA 0.986 55.793 54.840 -0.056 0.000 0.831 274 L CB -0.134 41.876 42.059 -0.081 0.000 1.100 274 L HN 0.949 nan 8.230 nan 0.000 0.505 275 E N 2.370 122.559 120.200 -0.018 0.000 3.293 275 E HA 0.040 4.439 4.350 0.082 0.000 0.174 275 E C -0.360 176.237 176.600 -0.005 0.000 0.958 275 E CA -0.088 56.305 56.400 -0.011 0.000 1.352 275 E CB 0.059 29.756 29.700 -0.005 0.000 1.066 275 E HN 0.760 nan 8.360 nan 0.000 0.448 276 N N 1.218 119.915 118.700 -0.005 0.000 2.714 276 N HA -0.190 4.599 4.740 0.082 0.000 0.252 276 N C -0.974 174.538 175.510 0.004 0.000 1.014 276 N CA 1.057 54.106 53.050 -0.001 0.000 0.735 276 N CB -1.811 36.674 38.487 -0.003 0.000 0.924 276 N HN 0.451 nan 8.380 nan 0.000 0.540 277 c N -1.824 116.782 118.600 0.009 0.000 3.044 277 c HA 0.907 5.526 4.570 0.082 0.000 0.315 277 c C 0.055 174.155 174.090 0.016 0.000 1.320 277 c CA -1.156 55.179 56.329 0.011 0.000 1.582 277 c CB 1.759 44.276 42.510 0.011 0.000 2.039 277 c HN 0.525 nan 8.230 nan 0.000 0.466 278 E N -0.112 120.096 120.200 0.013 0.000 2.256 278 E HA 0.791 5.190 4.350 0.082 0.000 0.267 278 E C -0.631 175.973 176.600 0.007 0.000 0.892 278 E CA 0.153 56.561 56.400 0.014 0.000 0.775 278 E CB 2.086 31.792 29.700 0.010 0.000 1.207 278 E HN 1.056 nan 8.360 nan 0.000 0.420 279 T N 1.838 116.395 114.554 0.006 0.000 2.786 279 T HA 0.357 4.756 4.350 0.082 0.000 0.316 279 T C -0.614 174.076 174.700 -0.016 0.000 1.503 279 T CA -0.542 61.551 62.100 -0.013 0.000 1.019 279 T CB 0.807 69.657 68.868 -0.030 0.000 1.415 279 T HN 0.295 nan 8.240 nan 0.000 0.496 280 K N 0.407 120.788 120.400 -0.032 0.000 2.360 280 K HA 0.341 4.710 4.320 0.082 0.000 0.196 280 K C -0.023 176.537 176.600 -0.067 0.000 1.049 280 K CA 0.151 56.422 56.287 -0.026 0.000 1.049 280 K CB 0.217 32.703 32.500 -0.024 0.000 0.881 280 K HN 0.508 nan 8.250 nan 0.000 0.542 281 c N 1.756 120.290 118.600 -0.109 0.000 2.620 281 c HA 0.451 5.070 4.570 0.082 0.000 0.356 281 c C -1.386 172.586 174.090 -0.197 0.000 1.082 281 c CA -0.670 55.554 56.329 -0.175 0.000 1.293 281 c CB 0.586 42.982 42.510 -0.190 0.000 1.836 281 c HN 0.330 nan 8.230 nan 0.000 0.453 282 Q N 3.180 122.824 119.800 -0.261 0.000 2.312 282 Q HA 0.770 5.159 4.340 0.082 0.000 0.263 282 Q C 0.035 175.864 176.000 -0.284 0.000 0.995 282 Q CA 0.106 55.748 55.803 -0.268 0.000 0.853 282 Q CB 1.832 30.343 28.738 -0.378 0.000 1.300 282 Q HN 0.891 nan 8.270 nan 0.000 0.448 283 T N 0.272 114.671 114.554 -0.259 0.000 2.930 283 T HA 0.601 5.000 4.350 0.082 0.000 0.290 283 T C -2.107 172.391 174.700 -0.336 0.000 1.052 283 T CA -2.175 59.738 62.100 -0.312 0.000 1.017 283 T CB 1.466 70.172 68.868 -0.271 0.000 1.137 283 T HN 0.431 nan 8.240 nan 0.000 0.511 284 P HA 0.144 nan 4.420 nan 0.000 0.225 284 P C 1.155 178.284 177.300 -0.285 0.000 1.148 284 P CA 0.650 63.538 63.100 -0.353 0.000 0.779 284 P CB -0.037 31.389 31.700 -0.457 0.000 0.780 285 L N -3.116 117.894 121.223 -0.355 0.000 2.477 285 L HA 0.366 4.755 4.340 0.082 0.000 0.220 285 L C 1.125 177.681 176.870 -0.524 0.000 1.106 285 L CA 0.164 54.771 54.840 -0.387 0.000 0.851 285 L CB -0.323 41.456 42.059 -0.467 0.000 0.994 285 L HN 0.030 nan 8.230 nan 0.000 0.462 286 G N -0.496 108.052 108.800 -0.421 0.000 2.350 286 G HA2 0.398 4.407 3.960 0.082 0.000 0.304 286 G HA3 0.398 4.407 3.960 0.082 0.000 0.304 286 G C -1.696 173.120 174.900 -0.140 0.000 1.421 286 G CA -0.347 44.628 45.100 -0.209 0.000 0.934 286 G HN 0.050 nan 8.290 nan 0.000 0.632 287 A N -0.370 122.432 122.820 -0.030 0.000 2.302 287 A HA 0.828 5.197 4.320 0.082 0.000 0.285 287 A C 0.107 177.685 177.584 -0.010 0.000 1.105 287 A CA -0.411 51.598 52.037 -0.047 0.000 0.816 287 A CB 0.430 19.411 19.000 -0.033 0.000 1.067 287 A HN 0.903 nan 8.150 nan 0.000 0.489 288 I N 1.754 122.286 120.570 -0.063 0.000 2.378 288 I HA 0.256 4.475 4.170 0.082 0.000 0.291 288 I C -0.383 175.699 176.117 -0.058 0.000 0.992 288 I CA -0.522 60.743 61.300 -0.058 0.000 1.154 288 I CB 1.810 39.723 38.000 -0.146 0.000 1.315 288 I HN 0.681 nan 8.210 nan 0.000 0.448 289 N N 4.238 122.920 118.700 -0.031 0.000 2.569 289 N HA 0.431 5.220 4.740 0.082 0.000 0.254 289 N C -1.217 174.278 175.510 -0.024 0.000 1.004 289 N CA -0.093 52.939 53.050 -0.029 0.000 0.904 289 N CB 1.382 39.859 38.487 -0.016 0.000 1.165 289 N HN 0.628 nan 8.380 nan 0.000 0.513 290 T N 0.381 114.914 114.554 -0.035 0.000 2.885 290 T HA 0.308 4.707 4.350 0.082 0.000 0.322 290 T C 0.680 175.357 174.700 -0.038 0.000 1.387 290 T CA -0.351 61.733 62.100 -0.027 0.000 1.041 290 T CB 0.821 69.678 68.868 -0.019 0.000 1.287 290 T HN 0.465 nan 8.240 nan 0.000 0.491 291 T N 1.387 115.922 114.554 -0.032 0.000 3.081 291 T HA 0.359 4.757 4.350 0.082 0.000 0.250 291 T C 1.017 175.680 174.700 -0.061 0.000 1.100 291 T CA -0.073 62.002 62.100 -0.043 0.000 1.038 291 T CB -0.299 68.552 68.868 -0.029 0.000 0.962 291 T HN 0.433 nan 8.240 nan 0.000 0.516 292 L N 2.215 123.409 121.223 -0.049 0.000 2.461 292 L HA 0.238 4.627 4.340 0.082 0.000 0.272 292 L C -1.175 175.601 176.870 -0.158 0.000 1.197 292 L CA -1.846 52.957 54.840 -0.063 0.000 0.836 292 L CB 0.470 42.531 42.059 0.004 0.000 1.105 292 L HN -0.021 nan 8.230 nan 0.000 0.477 293 P HA 0.021 nan 4.420 nan 0.000 0.231 293 P C -0.435 176.282 177.300 -0.970 0.000 1.168 293 P CA 0.982 63.660 63.100 -0.703 0.000 0.779 293 P CB 0.254 31.358 31.700 -0.994 0.000 0.844 294 F N -0.194 119.745 119.950 -0.017 0.000 2.603 294 F HA 0.508 5.083 4.527 0.081 0.000 0.317 294 F C 0.800 176.652 175.800 0.086 0.000 1.066 294 F CA -1.028 56.964 58.000 -0.014 0.000 0.941 294 F CB 1.234 40.209 39.000 -0.041 0.000 1.291 294 F HN -0.095 nan 8.300 nan 0.000 0.472 295 H N -0.032 119.155 119.070 0.195 0.000 3.008 295 H HA 0.418 5.023 4.556 0.081 0.000 0.354 295 H C -1.546 173.881 175.328 0.164 0.000 1.252 295 H CA -0.997 55.145 56.048 0.157 0.000 1.117 295 H CB 1.933 31.778 29.762 0.137 0.000 1.857 295 H HN 0.582 nan 8.280 nan 0.000 0.547 296 N N 1.260 120.036 118.700 0.126 0.000 2.365 296 N HA 0.132 4.920 4.740 0.082 0.000 0.257 296 N C 0.167 175.901 175.510 0.372 0.000 1.287 296 N CA -0.326 52.766 53.050 0.071 0.000 0.882 296 N CB -0.077 38.399 38.487 -0.019 0.000 1.250 296 N HN 0.562 nan 8.380 nan 0.000 0.507 297 I N -0.379 120.536 120.570 0.576 0.000 2.277 297 I HA -0.004 4.215 4.170 0.082 0.000 0.243 297 I C 0.474 176.813 176.117 0.370 0.000 1.094 297 I CA 1.033 62.597 61.300 0.440 0.000 1.393 297 I CB -0.070 38.164 38.000 0.391 0.000 1.078 297 I HN 0.300 nan 8.210 nan 0.000 0.417 298 H N -0.426 118.755 119.070 0.185 0.000 3.121 298 H HA 0.148 4.752 4.556 0.080 0.000 0.337 298 H C -2.395 172.613 175.328 -0.532 0.000 1.198 298 H CA -1.078 54.900 56.048 -0.118 0.000 1.274 298 H CB 2.300 32.006 29.762 -0.094 0.000 1.954 298 H HN -0.247 nan 8.280 nan 0.000 0.531 299 P HA 0.065 nan 4.420 nan 0.000 0.235 299 P C 0.461 177.662 177.300 -0.165 0.000 1.177 299 P CA 0.311 62.901 63.100 -0.851 0.000 0.785 299 P CB 0.974 32.248 31.700 -0.711 0.000 0.885 300 L N 1.749 123.096 121.223 0.206 0.000 2.423 300 L HA 0.184 4.573 4.340 0.082 0.000 0.249 300 L C 1.008 177.810 176.870 -0.112 0.000 1.276 300 L CA -0.367 54.494 54.840 0.034 0.000 1.199 300 L CB -0.585 41.519 42.059 0.076 0.000 1.407 300 L HN 0.001 nan 8.230 nan 0.000 0.410 301 T N -1.613 112.869 114.554 -0.120 0.000 2.881 301 T HA 0.721 5.120 4.350 0.082 0.000 0.278 301 T C -0.127 174.416 174.700 -0.261 0.000 0.982 301 T CA -0.619 61.364 62.100 -0.196 0.000 0.989 301 T CB 2.254 71.019 68.868 -0.170 0.000 1.058 301 T HN 0.168 nan 8.240 nan 0.000 0.529 302 I N 0.958 121.320 120.570 -0.346 0.000 2.548 302 I HA 0.624 4.842 4.170 0.082 0.000 0.287 302 I C 0.521 176.346 176.117 -0.487 0.000 1.103 302 I CA -0.415 60.610 61.300 -0.458 0.000 1.049 302 I CB 1.504 39.223 38.000 -0.469 0.000 1.232 302 I HN 1.230 nan 8.210 nan 0.000 0.429 303 G N 5.184 113.570 108.800 -0.689 0.000 2.278 303 G HA2 -0.002 4.007 3.960 0.082 0.000 0.265 303 G HA3 -0.002 4.007 3.960 0.082 0.000 0.265 303 G C -1.492 173.205 174.900 -0.338 0.000 1.329 303 G CA -0.873 43.988 45.100 -0.398 0.000 1.017 303 G HN 0.540 nan 8.290 nan 0.000 0.472 304 E N -0.060 120.080 120.200 -0.100 0.000 2.028 304 E HA 0.525 4.924 4.350 0.082 0.000 0.266 304 E C -0.530 176.001 176.600 -0.115 0.000 0.962 304 E CA -0.392 55.963 56.400 -0.075 0.000 0.784 304 E CB 1.035 30.737 29.700 0.003 0.000 1.114 304 E HN 0.593 nan 8.360 nan 0.000 0.414 305 c N 3.628 122.143 118.600 -0.142 0.000 2.529 305 c HA 0.523 5.142 4.570 0.082 0.000 0.329 305 c C -1.997 172.033 174.090 -0.099 0.000 1.194 305 c CA -1.840 54.402 56.329 -0.145 0.000 1.779 305 c CB 0.900 43.316 42.510 -0.155 0.000 2.322 305 c HN 0.585 nan 8.230 nan 0.000 0.500 306 P HA 0.094 nan 4.420 nan 0.000 0.270 306 P C -0.700 176.637 177.300 0.062 0.000 1.227 306 P CA -0.084 63.003 63.100 -0.022 0.000 0.788 306 P CB 0.382 32.141 31.700 0.098 0.000 0.926 307 K N 1.226 121.542 120.400 -0.142 0.000 2.368 307 K HA 0.107 4.476 4.320 0.082 0.000 0.282 307 K C -0.251 176.368 176.600 0.031 0.000 1.035 307 K CA -0.074 56.108 56.287 -0.176 0.000 0.973 307 K CB -0.153 31.976 32.500 -0.618 0.000 0.957 307 K HN 0.462 nan 8.250 nan 0.000 0.474 308 Y N 3.080 123.290 120.300 -0.151 0.000 2.335 308 Y HA 0.247 4.846 4.550 0.082 0.000 0.331 308 Y C -0.133 175.707 175.900 -0.100 0.000 1.094 308 Y CA -0.573 57.321 58.100 -0.344 0.000 1.253 308 Y CB 0.567 38.886 38.460 -0.236 0.000 1.203 308 Y HN 0.308 nan 8.280 nan 0.000 0.508 309 V N 3.121 122.605 119.914 -0.717 0.000 3.040 309 V HA 0.543 4.712 4.120 0.082 0.000 0.312 309 V C -0.750 174.944 176.094 -0.666 0.000 1.115 309 V CA -1.499 60.498 62.300 -0.506 0.000 0.998 309 V CB 2.210 33.860 31.823 -0.288 0.000 1.042 309 V HN 0.690 nan 8.190 nan 0.000 0.433 310 K N 2.031 122.199 120.400 -0.387 0.000 2.535 310 K HA 0.514 4.883 4.320 0.082 0.000 0.242 310 K C -0.170 176.325 176.600 -0.174 0.000 1.210 310 K CA 0.180 56.306 56.287 -0.269 0.000 1.178 310 K CB 0.538 32.951 32.500 -0.145 0.000 1.778 310 K HN 0.855 nan 8.250 nan 0.000 0.372 311 S N 0.242 115.832 115.700 -0.184 0.000 2.569 311 S HA 0.289 4.808 4.470 0.082 0.000 0.280 311 S C -0.338 174.215 174.600 -0.079 0.000 1.111 311 S CA -0.717 57.410 58.200 -0.121 0.000 0.887 311 S CB 1.427 64.540 63.200 -0.145 0.000 1.095 311 S HN 0.308 nan 8.310 nan 0.000 0.476 312 D N 1.393 121.764 120.400 -0.048 0.000 2.407 312 D HA 0.265 4.954 4.640 0.082 0.000 0.208 312 D C 0.167 176.462 176.300 -0.008 0.000 1.083 312 D CA 0.285 54.274 54.000 -0.019 0.000 0.844 312 D CB 0.432 41.225 40.800 -0.012 0.000 0.967 312 D HN 0.485 nan 8.370 nan 0.000 0.506 313 R N 0.440 120.929 120.500 -0.018 0.000 2.572 313 R HA 0.333 4.722 4.340 0.082 0.000 0.273 313 R C -1.902 174.390 176.300 -0.014 0.000 1.168 313 R CA -0.344 55.752 56.100 -0.005 0.000 1.021 313 R CB 0.860 31.157 30.300 -0.006 0.000 1.249 313 R HN -0.140 nan 8.270 nan 0.000 0.423 314 L N 5.250 126.478 121.223 0.007 0.000 2.454 314 L HA 0.468 4.857 4.340 0.082 0.000 0.258 314 L C -1.015 175.878 176.870 0.038 0.000 1.025 314 L CA -0.885 53.960 54.840 0.008 0.000 0.901 314 L CB 1.931 43.998 42.059 0.014 0.000 1.210 314 L HN 0.264 nan 8.230 nan 0.000 0.457 315 V N 4.036 123.966 119.914 0.027 0.000 2.384 315 V HA 0.400 4.569 4.120 0.082 0.000 0.287 315 V C 0.211 176.331 176.094 0.043 0.000 1.020 315 V CA -0.397 61.926 62.300 0.039 0.000 0.850 315 V CB 2.164 34.005 31.823 0.031 0.000 0.987 315 V HN 0.499 nan 8.190 nan 0.000 0.436 316 L N 4.347 125.606 121.223 0.060 0.000 2.292 316 L HA 0.618 5.007 4.340 0.082 0.000 0.284 316 L C 0.884 177.799 176.870 0.075 0.000 1.065 316 L CA -0.342 54.537 54.840 0.064 0.000 0.806 316 L CB 1.459 43.563 42.059 0.076 0.000 1.175 316 L HN 0.774 nan 8.230 nan 0.000 0.431 317 A N 2.133 124.994 122.820 0.069 0.000 2.511 317 A HA 0.341 4.710 4.320 0.082 0.000 0.242 317 A C 0.953 178.614 177.584 0.128 0.000 1.069 317 A CA 0.369 52.457 52.037 0.085 0.000 0.763 317 A CB 0.272 19.313 19.000 0.068 0.000 1.001 317 A HN 0.901 nan 8.150 nan 0.000 0.498 318 T N 0.321 114.979 114.554 0.173 0.000 3.019 318 T HA 0.373 4.772 4.350 0.082 0.000 0.247 318 T C 1.118 175.971 174.700 0.256 0.000 0.992 318 T CA 0.677 62.930 62.100 0.255 0.000 1.036 318 T CB -0.514 68.526 68.868 0.287 0.000 1.063 318 T HN 1.016 nan 8.240 nan 0.000 0.476 319 G N 2.169 111.060 108.800 0.153 0.000 2.508 319 G HA2 0.633 4.642 3.960 0.082 0.000 0.278 319 G HA3 0.633 4.642 3.960 0.082 0.000 0.278 319 G C -0.147 174.404 174.900 -0.583 0.000 1.389 319 G CA -0.785 44.138 45.100 -0.295 0.000 1.050 319 G HN 0.718 nan 8.290 nan 0.000 0.522 320 L N -2.531 118.199 121.223 -0.822 0.000 2.397 320 L HA 0.700 5.089 4.340 0.082 0.000 0.266 320 L C 0.809 177.518 176.870 -0.268 0.000 1.040 320 L CA -1.305 53.157 54.840 -0.631 0.000 0.800 320 L CB 0.872 42.484 42.059 -0.745 0.000 1.324 320 L HN 0.436 nan 8.230 nan 0.000 0.469 321 R N 1.351 121.736 120.500 -0.191 0.000 2.538 321 R HA -0.037 4.352 4.340 0.082 0.000 0.282 321 R C -0.461 175.783 176.300 -0.092 0.000 1.009 321 R CA 0.016 56.044 56.100 -0.120 0.000 1.063 321 R CB 0.117 30.350 30.300 -0.111 0.000 0.945 321 R HN 0.742 nan 8.270 nan 0.000 0.414 322 N N 3.866 122.524 118.700 -0.070 0.000 2.437 322 N HA 0.105 4.894 4.740 0.082 0.000 0.243 322 N C -1.283 174.207 175.510 -0.033 0.000 1.041 322 N CA -0.337 52.677 53.050 -0.060 0.000 0.940 322 N CB 1.175 39.614 38.487 -0.080 0.000 1.133 322 N HN 0.332 nan 8.380 nan 0.000 0.506 323 V N 5.669 125.585 119.914 0.003 0.000 2.294 323 V HA 0.340 4.509 4.120 0.082 0.000 0.258 323 V C -2.083 173.992 176.094 -0.032 0.000 1.080 323 V CA -1.570 60.734 62.300 0.007 0.000 1.128 323 V CB 0.242 32.107 31.823 0.070 0.000 1.323 323 V HN 0.563 nan 8.190 nan 0.000 0.498 324 P HA 0.177 nan 4.420 nan 0.000 0.267 324 P C -0.377 176.905 177.300 -0.031 0.000 1.200 324 P CA 0.344 63.413 63.100 -0.051 0.000 0.772 324 P CB 0.797 32.467 31.700 -0.049 0.000 0.855 325 Q N 0.826 120.617 119.800 -0.016 0.000 2.416 325 Q HA 0.484 4.873 4.340 0.082 0.000 0.279 325 Q C 0.569 176.570 176.000 0.001 0.000 1.101 325 Q CA -1.243 54.559 55.803 -0.002 0.000 0.830 325 Q CB 1.940 30.689 28.738 0.018 0.000 1.402 325 Q HN 0.464 nan 8.270 nan 0.000 0.445 331 L N -0.857 120.281 121.223 -0.141 0.000 2.079 331 L HA -0.030 4.359 4.340 0.082 0.000 0.210 331 L C 2.258 178.802 176.870 -0.543 0.000 1.081 331 L CA 1.590 56.202 54.840 -0.380 0.000 0.752 331 L CB -0.281 41.434 42.059 -0.574 0.000 0.896 331 L HN 0.470 nan 8.230 nan 0.000 0.433 332 F N -1.010 118.914 119.950 -0.045 0.000 2.727 332 F HA 0.253 4.829 4.527 0.081 0.000 0.302 332 F C 1.801 177.594 175.800 -0.013 0.000 1.097 332 F CA 0.534 58.518 58.000 -0.027 0.000 1.330 332 F CB 0.013 38.984 39.000 -0.049 0.000 1.084 332 F HN 0.128 nan 8.300 nan 0.000 0.578 333 G N 0.375 109.195 108.800 0.034 0.000 2.189 333 G HA2 -0.357 3.652 3.960 0.082 0.000 0.267 333 G HA3 -0.357 3.652 3.960 0.082 0.000 0.267 333 G C 1.222 176.031 174.900 -0.152 0.000 0.975 333 G CA 0.554 45.663 45.100 0.014 0.000 0.644 333 G HN 0.562 nan 8.290 nan 0.000 0.537 334 A N -0.129 122.474 122.820 -0.361 0.000 1.864 334 A HA 0.593 4.962 4.320 0.082 0.000 0.213 334 A C 1.303 178.496 177.584 -0.652 0.000 1.266 334 A CA 0.926 52.404 52.037 -0.932 0.000 0.612 334 A CB -0.080 18.505 19.000 -0.691 0.000 0.940 334 A HN 0.762 nan 8.150 nan 0.000 0.463 335 I N 0.259 120.502 120.570 -0.546 0.000 2.668 335 I HA 0.208 4.427 4.170 0.082 0.000 0.285 335 I C 1.246 177.172 176.117 -0.318 0.000 1.168 335 I CA 0.674 61.589 61.300 -0.642 0.000 1.424 335 I CB 0.501 38.046 38.000 -0.758 0.000 1.377 335 I HN 0.623 nan 8.210 nan 0.000 0.560 336 A N 4.387 127.123 122.820 -0.140 0.000 2.832 336 A HA -0.157 4.212 4.320 0.082 0.000 0.280 336 A C 0.818 178.348 177.584 -0.090 0.000 1.464 336 A CA 1.080 53.081 52.037 -0.061 0.000 0.804 336 A CB -2.041 16.916 19.000 -0.072 0.000 1.020 336 A HN 1.067 nan 8.150 nan 0.000 0.563 337 G N -1.326 107.390 108.800 -0.140 0.000 3.324 337 G HA2 0.508 4.517 3.960 0.082 0.000 0.188 337 G HA3 0.508 4.517 3.960 0.082 0.000 0.188 337 G C 0.644 175.488 174.900 -0.092 0.000 1.384 337 G CA 0.240 45.267 45.100 -0.122 0.000 0.841 337 G HN 1.156 nan 8.290 nan 0.000 0.758 338 F N 0.815 120.708 119.950 -0.095 0.000 2.365 338 F HA 0.425 5.001 4.527 0.082 0.000 0.300 338 F C 0.763 176.489 175.800 -0.124 0.000 1.090 338 F CA -0.067 57.857 58.000 -0.127 0.000 1.408 338 F CB -0.278 38.610 39.000 -0.186 0.000 1.060 338 F HN -0.107 nan 8.300 nan 0.000 0.534 339 I N 1.858 122.182 120.570 -0.411 0.000 2.307 339 I HA 0.129 4.348 4.170 0.082 0.000 0.287 339 I C 0.959 177.039 176.117 -0.061 0.000 1.054 339 I CA -0.288 60.903 61.300 -0.181 0.000 1.218 339 I CB 1.094 38.981 38.000 -0.188 0.000 1.398 339 I HN 0.157 nan 8.210 nan 0.000 0.475 340 E N 4.099 124.272 120.200 -0.044 0.000 2.097 340 E HA -0.101 4.298 4.350 0.082 0.000 0.196 340 E C 1.008 177.605 176.600 -0.006 0.000 1.000 340 E CA 0.916 57.304 56.400 -0.021 0.000 0.804 340 E CB 0.244 29.935 29.700 -0.014 0.000 0.740 340 E HN 0.845 nan 8.360 nan 0.000 0.454 341 G N -1.211 107.542 108.800 -0.079 0.000 2.645 341 G HA2 0.499 4.508 3.960 0.082 0.000 0.292 341 G HA3 0.499 4.508 3.960 0.082 0.000 0.292 341 G C -0.713 173.828 174.900 -0.599 0.000 1.415 341 G CA -0.364 44.657 45.100 -0.132 0.000 0.785 341 G HN 0.204 nan 8.290 nan 0.000 0.483 342 G N -1.739 106.751 108.800 -0.516 0.000 2.531 342 G HA2 0.527 4.536 3.960 0.082 0.000 0.313 342 G HA3 0.527 4.536 3.960 0.082 0.000 0.313 342 G C -1.303 173.404 174.900 -0.321 0.000 1.238 342 G CA -0.580 44.030 45.100 -0.817 0.000 0.994 342 G HN 0.386 nan 8.290 nan 0.000 0.493 343 W N 0.515 121.641 121.300 -0.291 0.000 2.393 343 W HA 0.404 5.113 4.660 0.082 0.000 0.315 343 W C 0.951 177.333 176.519 -0.228 0.000 1.009 343 W CA -0.967 56.267 57.345 -0.185 0.000 1.313 343 W CB 1.079 30.485 29.460 -0.090 0.000 1.269 343 W HN 0.691 nan 8.180 nan 0.000 0.420 344 Q N 1.509 121.311 119.800 0.004 0.000 2.226 344 Q HA -0.089 4.300 4.340 0.082 0.000 0.204 344 Q C 2.049 177.985 176.000 -0.106 0.000 0.975 344 Q CA 1.542 57.293 55.803 -0.087 0.000 0.866 344 Q CB 0.078 28.778 28.738 -0.064 0.000 0.915 344 Q HN 0.704 nan 8.270 nan 0.000 0.440 345 G N 0.361 109.029 108.800 -0.220 0.000 2.679 345 G HA2 -0.064 3.945 3.960 0.082 0.000 0.212 345 G HA3 -0.064 3.945 3.960 0.082 0.000 0.212 345 G C 0.516 175.002 174.900 -0.691 0.000 1.137 345 G CA -0.236 44.592 45.100 -0.455 0.000 0.787 345 G HN 0.191 nan 8.290 nan 0.000 0.534 346 M N 1.915 121.260 119.600 -0.425 0.000 2.080 346 M HA 0.365 4.894 4.480 0.082 0.000 0.350 346 M C 0.796 177.188 176.300 0.152 0.000 1.143 346 M CA -0.513 54.713 55.300 -0.124 0.000 1.064 346 M CB 1.327 34.051 32.600 0.207 0.000 1.429 346 M HN -0.035 nan 8.290 nan 0.000 0.418 347 V N 0.606 120.566 119.914 0.078 0.000 3.645 347 V HA 0.229 4.398 4.120 0.082 0.000 0.275 347 V C 0.660 176.747 176.094 -0.012 0.000 1.356 347 V CA 0.524 62.883 62.300 0.099 0.000 1.051 347 V CB -0.018 31.848 31.823 0.072 0.000 0.828 347 V HN 0.832 nan 8.190 nan 0.000 0.441 348 D N 0.781 121.180 120.400 -0.002 0.000 2.388 348 D HA 0.486 5.175 4.640 0.082 0.000 0.221 348 D C 0.730 176.985 176.300 -0.076 0.000 1.133 348 D CA 0.667 54.641 54.000 -0.043 0.000 0.831 348 D CB 0.614 41.416 40.800 0.003 0.000 0.962 348 D HN 0.659 nan 8.370 nan 0.000 0.502 349 G N -1.251 107.493 108.800 -0.095 0.000 2.547 349 G HA2 0.223 4.232 3.960 0.082 0.000 0.291 349 G HA3 0.223 4.232 3.960 0.082 0.000 0.291 349 G C -0.850 173.997 174.900 -0.088 0.000 1.471 349 G CA -0.858 44.164 45.100 -0.129 0.000 0.798 349 G HN -0.072 nan 8.290 nan 0.000 0.504 350 W N -0.235 120.845 121.300 -0.367 0.000 2.523 350 W HA 0.279 4.988 4.660 0.081 0.000 0.278 350 W C -0.031 176.188 176.519 -0.499 0.000 1.236 350 W CA 0.421 57.430 57.345 -0.559 0.000 1.306 350 W CB -0.252 28.640 29.460 -0.946 0.000 1.101 350 W HN 0.394 nan 8.180 nan 0.000 0.577 351 Y N -1.033 119.422 120.300 0.258 0.000 2.524 351 Y HA 0.715 5.314 4.550 0.081 0.000 0.347 351 Y C 0.671 176.613 175.900 0.070 0.000 1.005 351 Y CA -1.199 56.976 58.100 0.124 0.000 1.025 351 Y CB 1.224 39.713 38.460 0.049 0.000 1.275 351 Y HN -0.132 nan 8.280 nan 0.000 0.460 352 G N 0.203 109.101 108.800 0.163 0.000 2.510 352 G HA2 0.505 4.514 3.960 0.082 0.000 0.277 352 G HA3 0.505 4.514 3.960 0.082 0.000 0.277 352 G C -2.363 172.549 174.900 0.020 0.000 1.223 352 G CA -0.838 44.276 45.100 0.023 0.000 0.887 352 G HN 0.389 nan 8.290 nan 0.000 0.485 353 Y N -0.295 120.362 120.300 0.596 0.000 2.512 353 Y HA 0.697 5.296 4.550 0.082 0.000 0.348 353 Y C -0.269 175.926 175.900 0.491 0.000 0.990 353 Y CA -0.977 57.473 58.100 0.584 0.000 1.033 353 Y CB 2.392 41.061 38.460 0.349 0.000 1.259 353 Y HN 0.602 nan 8.280 nan 0.000 0.461 354 H N 3.607 122.910 119.070 0.388 0.000 2.529 354 H HA 0.323 4.928 4.556 0.082 0.000 0.348 354 H C -1.221 174.139 175.328 0.054 0.000 1.079 354 H CA -0.512 55.440 56.048 -0.160 0.000 1.198 354 H CB 1.203 30.446 29.762 -0.866 0.000 1.521 354 H HN 0.987 nan 8.280 nan 0.000 0.514 355 H N 1.784 120.690 119.070 -0.273 0.000 2.855 355 H HA 0.556 5.161 4.556 0.082 0.000 0.363 355 H C -1.385 173.863 175.328 -0.132 0.000 1.185 355 H CA -0.865 55.148 56.048 -0.058 0.000 1.174 355 H CB 2.105 31.838 29.762 -0.047 0.000 1.857 355 H HN 0.437 nan 8.280 nan 0.000 0.565 356 S N 1.476 117.175 115.700 -0.001 0.000 2.649 356 S HA 0.352 4.871 4.470 0.082 0.000 0.274 356 S C -1.379 173.264 174.600 0.071 0.000 1.176 356 S CA -0.730 57.437 58.200 -0.055 0.000 0.988 356 S CB 0.327 63.520 63.200 -0.012 0.000 1.071 356 S HN 0.948 nan 8.310 nan 0.000 0.478 357 N N 2.801 121.541 118.700 0.068 0.000 3.439 357 N HA 0.486 5.275 4.740 0.082 0.000 0.343 357 N C 0.010 175.528 175.510 0.013 0.000 1.597 357 N CA -0.592 52.480 53.050 0.036 0.000 0.733 357 N CB -0.268 38.229 38.487 0.017 0.000 1.973 357 N HN 0.262 nan 8.380 nan 0.000 0.646 358 D N -0.439 119.962 120.400 0.003 0.000 2.144 358 D HA -0.099 4.590 4.640 0.082 0.000 0.199 358 D C 1.370 177.671 176.300 0.003 0.000 0.984 358 D CA 1.470 55.471 54.000 0.002 0.000 0.834 358 D CB -0.038 40.762 40.800 0.000 0.000 0.955 358 D HN 0.558 nan 8.370 nan 0.000 0.465 359 Q N -0.517 119.289 119.800 0.010 0.000 2.172 359 Q HA 0.235 4.624 4.340 0.082 0.000 0.200 359 Q C 1.096 177.103 176.000 0.013 0.000 0.964 359 Q CA 0.904 56.715 55.803 0.013 0.000 0.855 359 Q CB 0.526 29.274 28.738 0.016 0.000 0.918 359 Q HN 0.253 nan 8.270 nan 0.000 0.444 360 G N -0.560 108.246 108.800 0.011 0.000 2.356 360 G HA2 0.304 4.313 3.960 0.082 0.000 0.266 360 G HA3 0.304 4.313 3.960 0.082 0.000 0.266 360 G C -1.509 173.302 174.900 -0.147 0.000 1.312 360 G CA -0.355 44.722 45.100 -0.038 0.000 0.922 360 G HN 0.458 nan 8.290 nan 0.000 0.480 361 S N -2.168 113.360 115.700 -0.288 0.000 2.715 361 S HA 0.690 5.209 4.470 0.082 0.000 0.290 361 S C -0.316 173.962 174.600 -0.536 0.000 1.008 361 S CA 0.450 58.228 58.200 -0.703 0.000 0.850 361 S CB 1.100 63.953 63.200 -0.578 0.000 1.059 361 S HN 2.803 nan 8.310 nan 0.000 0.455 362 G N 1.171 109.529 108.800 -0.736 0.000 3.813 362 G HA2 0.306 4.315 3.960 0.082 0.000 0.234 362 G HA3 0.306 4.315 3.960 0.082 0.000 0.234 362 G C -1.265 173.145 174.900 -0.817 0.000 3.831 362 G CA -0.670 43.860 45.100 -0.949 0.000 0.585 362 G HN 0.618 nan 8.290 nan 0.000 0.267 363 Y N 0.780 120.926 120.300 -0.256 0.000 2.334 363 Y HA 0.702 5.301 4.550 0.082 0.000 0.328 363 Y C 0.564 176.528 175.900 0.106 0.000 1.130 363 Y CA 0.021 58.084 58.100 -0.061 0.000 1.163 363 Y CB 2.280 40.734 38.460 -0.010 0.000 1.207 363 Y HN 0.635 nan 8.280 nan 0.000 0.471 364 A N 1.930 124.997 122.820 0.412 0.000 2.465 364 A HA 0.758 5.127 4.320 0.082 0.000 0.292 364 A C -0.946 176.898 177.584 0.433 0.000 1.041 364 A CA -0.579 51.677 52.037 0.365 0.000 0.718 364 A CB 0.374 19.552 19.000 0.297 0.000 1.266 364 A HN 0.889 nan 8.150 nan 0.000 0.403 365 A N 1.624 124.627 122.820 0.305 0.000 2.445 365 A HA 0.483 4.852 4.320 0.082 0.000 0.242 365 A C 0.042 177.798 177.584 0.286 0.000 1.075 365 A CA 0.302 52.490 52.037 0.252 0.000 0.777 365 A CB -0.015 19.073 19.000 0.146 0.000 1.013 365 A HN 0.859 nan 8.150 nan 0.000 0.493 366 D N 0.699 121.240 120.400 0.236 0.000 2.380 366 D HA 0.359 5.048 4.640 0.082 0.000 0.230 366 D C 0.783 177.204 176.300 0.202 0.000 1.154 366 D CA -0.295 53.875 54.000 0.284 0.000 0.859 366 D CB 0.723 41.626 40.800 0.172 0.000 1.045 366 D HN 0.314 nan 8.370 nan 0.000 0.495 367 K N 2.253 122.757 120.400 0.173 0.000 2.283 367 K HA -0.087 4.282 4.320 0.082 0.000 0.202 367 K C 1.453 178.118 176.600 0.108 0.000 1.048 367 K CA 0.706 57.058 56.287 0.109 0.000 0.948 367 K CB 0.024 32.573 32.500 0.083 0.000 0.742 367 K HN 0.592 nan 8.250 nan 0.000 0.458 368 E N -0.125 120.155 120.200 0.133 0.000 2.028 368 E HA -0.134 4.265 4.350 0.082 0.000 0.190 368 E C 1.731 178.416 176.600 0.143 0.000 0.984 368 E CA 1.435 57.907 56.400 0.121 0.000 0.800 368 E CB 0.014 29.783 29.700 0.115 0.000 0.758 368 E HN 0.299 nan 8.360 nan 0.000 0.448 369 S N -0.313 115.494 115.700 0.179 0.000 2.368 369 S HA -0.166 4.353 4.470 0.082 0.000 0.225 369 S C 2.155 176.968 174.600 0.356 0.000 1.030 369 S CA 1.649 59.992 58.200 0.237 0.000 0.999 369 S CB -0.873 62.465 63.200 0.230 0.000 0.844 369 S HN 0.208 nan 8.310 nan 0.000 0.459 370 T N 1.819 116.538 114.554 0.275 0.000 2.684 370 T HA -0.139 4.260 4.350 0.082 0.000 0.267 370 T C 1.991 176.735 174.700 0.073 0.000 1.036 370 T CA 1.859 64.027 62.100 0.113 0.000 1.148 370 T CB -0.543 68.317 68.868 -0.013 0.000 0.863 370 T HN 0.454 nan 8.240 nan 0.000 0.436 371 Q N 1.301 121.142 119.800 0.068 0.000 2.124 371 Q HA -0.067 4.322 4.340 0.082 0.000 0.202 371 Q C 2.147 178.215 176.000 0.113 0.000 0.977 371 Q CA 1.655 57.488 55.803 0.051 0.000 0.850 371 Q CB -0.254 28.510 28.738 0.043 0.000 0.901 371 Q HN 0.520 nan 8.270 nan 0.000 0.429 372 K N -0.730 119.770 120.400 0.167 0.000 2.020 372 K HA -0.205 4.164 4.320 0.082 0.000 0.212 372 K C 1.882 178.690 176.600 0.346 0.000 1.050 372 K CA 1.606 58.026 56.287 0.221 0.000 0.929 372 K CB -0.400 32.224 32.500 0.208 0.000 0.714 372 K HN 0.227 nan 8.250 nan 0.000 0.443 373 A N 0.405 123.478 122.820 0.422 0.000 1.902 373 A HA -0.089 4.279 4.320 0.082 0.000 0.217 373 A C 2.654 180.568 177.584 0.550 0.000 1.181 373 A CA 2.053 54.484 52.037 0.657 0.000 0.623 373 A CB -1.463 18.028 19.000 0.818 0.000 0.818 373 A HN 0.464 nan 8.150 nan 0.000 0.443 374 F N 0.489 120.576 119.950 0.228 0.000 2.065 374 F HA -0.268 4.308 4.527 0.082 0.000 0.298 374 F C 2.196 178.053 175.800 0.094 0.000 1.112 374 F CA 2.380 60.392 58.000 0.021 0.000 1.212 374 F CB -1.392 37.512 39.000 -0.159 0.000 0.975 374 F HN 0.391 nan 8.300 nan 0.000 0.476 375 D N -0.051 120.407 120.400 0.097 0.000 2.097 375 D HA -0.048 4.641 4.640 0.082 0.000 0.195 375 D C 2.524 178.868 176.300 0.074 0.000 0.989 375 D CA 1.629 55.672 54.000 0.072 0.000 0.827 375 D CB -1.316 39.523 40.800 0.065 0.000 0.966 375 D HN 0.440 nan 8.370 nan 0.000 0.456 376 G N 1.265 110.135 108.800 0.116 0.000 2.459 376 G HA2 -0.214 3.795 3.960 0.082 0.000 0.217 376 G HA3 -0.214 3.795 3.960 0.082 0.000 0.217 376 G C 1.566 176.437 174.900 -0.048 0.000 1.183 376 G CA 0.378 45.466 45.100 -0.019 0.000 0.776 376 G HN 0.165 nan 8.290 nan 0.000 0.552 377 I N 1.488 122.116 120.570 0.097 0.000 2.315 377 I HA -0.085 4.134 4.170 0.082 0.000 0.248 377 I C 2.899 179.068 176.117 0.085 0.000 1.117 377 I CA 1.318 62.686 61.300 0.113 0.000 1.404 377 I CB -1.548 36.657 38.000 0.341 0.000 1.071 377 I HN 0.112 nan 8.210 nan 0.000 0.419 378 T N 1.419 116.022 114.554 0.081 0.000 2.746 378 T HA -0.143 4.256 4.350 0.082 0.000 0.267 378 T C 1.767 176.479 174.700 0.021 0.000 1.039 378 T CA 1.323 63.449 62.100 0.045 0.000 1.142 378 T CB -0.224 68.659 68.868 0.025 0.000 0.866 378 T HN 0.272 nan 8.240 nan 0.000 0.444 379 N N 0.941 119.645 118.700 0.007 0.000 2.120 379 N HA -0.060 4.729 4.740 0.082 0.000 0.188 379 N C 1.829 177.328 175.510 -0.018 0.000 1.024 379 N CA 0.984 54.028 53.050 -0.010 0.000 0.852 379 N CB -0.244 38.228 38.487 -0.024 0.000 1.003 379 N HN 0.475 nan 8.380 nan 0.000 0.424 380 K N 1.080 121.460 120.400 -0.032 0.000 2.002 380 K HA -0.074 4.295 4.320 0.082 0.000 0.209 380 K C 1.881 178.483 176.600 0.003 0.000 1.048 380 K CA 1.106 57.374 56.287 -0.032 0.000 0.930 380 K CB -0.139 32.326 32.500 -0.059 0.000 0.714 380 K HN -0.136 nan 8.250 nan 0.000 0.438 381 V N 2.151 122.077 119.914 0.021 0.000 2.252 381 V HA -0.317 3.852 4.120 0.082 0.000 0.249 381 V C 1.887 177.992 176.094 0.020 0.000 1.056 381 V CA 2.417 64.737 62.300 0.033 0.000 1.022 381 V CB -0.836 31.015 31.823 0.046 0.000 0.641 381 V HN 0.476 nan 8.190 nan 0.000 0.445 382 N N -0.268 118.439 118.700 0.012 0.000 2.149 382 N HA -0.173 4.615 4.740 0.082 0.000 0.188 382 N C 1.995 177.505 175.510 0.000 0.000 1.019 382 N CA 1.472 54.524 53.050 0.003 0.000 0.857 382 N CB -0.181 38.306 38.487 0.001 0.000 0.997 382 N HN 0.382 nan 8.380 nan 0.000 0.426 383 S N 0.304 116.005 115.700 0.003 0.000 2.348 383 S HA -0.079 4.440 4.470 0.082 0.000 0.221 383 S C 2.202 176.811 174.600 0.014 0.000 1.033 383 S CA 0.733 58.937 58.200 0.006 0.000 1.010 383 S CB -0.273 62.929 63.200 0.003 0.000 0.891 383 S HN 0.099 nan 8.310 nan 0.000 0.442 384 V N 1.955 121.883 119.914 0.024 0.000 2.407 384 V HA -0.163 4.006 4.120 0.082 0.000 0.248 384 V C 2.004 178.099 176.094 0.002 0.000 1.055 384 V CA 1.534 63.860 62.300 0.043 0.000 1.049 384 V CB -0.591 31.273 31.823 0.068 0.000 0.662 384 V HN 0.434 nan 8.190 nan 0.000 0.455 385 I N -0.473 120.087 120.570 -0.016 0.000 2.235 385 I HA -0.158 4.061 4.170 0.082 0.000 0.241 385 I C 2.507 178.584 176.117 -0.067 0.000 1.085 385 I CA 1.412 62.676 61.300 -0.059 0.000 1.378 385 I CB -0.385 37.593 38.000 -0.038 0.000 1.076 385 I HN 0.314 nan 8.210 nan 0.000 0.415 386 E N 0.850 121.028 120.200 -0.037 0.000 2.150 386 E HA -0.170 4.229 4.350 0.082 0.000 0.193 386 E C 1.807 178.390 176.600 -0.028 0.000 0.985 386 E CA 0.743 57.124 56.400 -0.032 0.000 0.814 386 E CB 0.056 29.746 29.700 -0.017 0.000 0.752 386 E HN 0.262 nan 8.360 nan 0.000 0.466 387 K N 0.359 120.750 120.400 -0.015 0.000 2.504 387 K HA -0.001 4.368 4.320 0.082 0.000 0.195 387 K C 0.711 177.311 176.600 0.000 0.000 1.036 387 K CA 0.168 56.458 56.287 0.004 0.000 0.984 387 K CB -0.184 32.333 32.500 0.028 0.000 0.788 387 K HN 0.130 nan 8.250 nan 0.000 0.488 388 M N 2.183 121.754 119.600 -0.049 0.000 2.188 388 M HA 0.059 4.588 4.480 0.082 0.000 0.354 388 M C -0.162 176.085 176.300 -0.088 0.000 1.342 388 M CA -0.221 55.022 55.300 -0.095 0.000 1.117 388 M CB 0.397 32.852 32.600 -0.241 0.000 1.670 388 M HN -0.123 nan 8.290 nan 0.000 0.466 389 N N 2.756 121.421 118.700 -0.059 0.000 2.488 389 N HA 0.177 4.966 4.740 0.082 0.000 0.274 389 N C -1.438 174.017 175.510 -0.092 0.000 1.111 389 N CA 0.218 53.239 53.050 -0.048 0.000 0.974 389 N CB 0.885 39.372 38.487 0.000 0.000 1.089 389 N HN 0.739 nan 8.380 nan 0.000 0.465 390 T N 2.963 117.472 114.554 -0.074 0.000 3.009 390 T HA 0.207 4.606 4.350 0.082 0.000 0.346 390 T C -0.614 174.062 174.700 -0.041 0.000 1.092 390 T CA -0.786 61.264 62.100 -0.084 0.000 1.080 390 T CB 0.072 68.884 68.868 -0.094 0.000 1.037 390 T HN 0.619 nan 8.240 nan 0.000 0.487 391 Q N 3.850 123.630 119.800 -0.033 0.000 2.257 391 Q HA 0.510 4.899 4.340 0.082 0.000 0.262 391 Q C -0.567 175.453 176.000 0.033 0.000 0.997 391 Q CA -1.030 54.785 55.803 0.019 0.000 0.873 391 Q CB 1.615 30.369 28.738 0.028 0.000 1.312 391 Q HN 0.579 nan 8.270 nan 0.000 0.450 392 F N 1.274 121.197 119.950 -0.045 0.000 2.608 392 F HA 0.108 4.682 4.527 0.079 0.000 0.380 392 F C -0.453 175.321 175.800 -0.043 0.000 1.083 392 F CA 0.925 58.895 58.000 -0.050 0.000 1.266 392 F CB 0.573 39.547 39.000 -0.044 0.000 1.076 392 F HN 0.665 nan 8.300 nan 0.000 0.574 393 E N 3.481 123.202 120.200 -0.797 0.000 2.352 393 E HA 0.586 4.985 4.350 0.082 0.000 0.280 393 E C -1.595 174.605 176.600 -0.667 0.000 0.930 393 E CA -1.107 54.984 56.400 -0.514 0.000 0.765 393 E CB 1.869 31.427 29.700 -0.237 0.000 1.219 393 E HN 0.652 nan 8.360 nan 0.000 0.434 394 A N 2.490 125.094 122.820 -0.360 0.000 2.277 394 A HA 0.420 4.789 4.320 0.082 0.000 0.318 394 A C 0.538 178.052 177.584 -0.117 0.000 1.339 394 A CA -0.491 51.404 52.037 -0.237 0.000 0.875 394 A CB 0.462 19.402 19.000 -0.100 0.000 1.158 394 A HN 0.417 nan 8.150 nan 0.000 0.514 395 V N 2.980 122.825 119.914 -0.115 0.000 2.283 395 V HA -0.027 4.142 4.120 0.082 0.000 0.243 395 V C 1.891 177.983 176.094 -0.002 0.000 1.039 395 V CA 1.781 64.056 62.300 -0.042 0.000 1.016 395 V CB -0.977 30.821 31.823 -0.042 0.000 0.650 395 V HN 0.899 nan 8.190 nan 0.000 0.449 396 G N 1.705 110.493 108.800 -0.020 0.000 2.340 396 G HA2 0.316 4.325 3.960 0.082 0.000 0.245 396 G HA3 0.316 4.325 3.960 0.082 0.000 0.245 396 G C -0.271 174.620 174.900 -0.016 0.000 1.294 396 G CA -0.068 45.033 45.100 0.002 0.000 0.896 396 G HN 0.195 nan 8.290 nan 0.000 0.522 397 K N 1.688 122.080 120.400 -0.014 0.000 2.340 397 K HA 0.399 4.768 4.320 0.082 0.000 0.244 397 K C -0.509 175.895 176.600 -0.326 0.000 0.973 397 K CA -0.842 55.337 56.287 -0.180 0.000 0.828 397 K CB 2.381 34.751 32.500 -0.217 0.000 1.226 397 K HN 0.457 nan 8.250 nan 0.000 0.437 398 E N 1.803 121.697 120.200 -0.510 0.000 2.134 398 E HA 0.393 4.791 4.350 0.082 0.000 0.278 398 E C -0.791 175.415 176.600 -0.657 0.000 0.959 398 E CA -0.389 55.763 56.400 -0.412 0.000 0.783 398 E CB 0.651 30.179 29.700 -0.286 0.000 1.095 398 E HN 0.275 nan 8.360 nan 0.000 0.399 399 F N 0.418 120.374 119.950 0.011 0.000 2.556 399 F HA 0.202 4.759 4.527 0.051 0.000 0.314 399 F C 0.964 176.788 175.800 0.040 0.000 1.106 399 F CA -0.925 57.091 58.000 0.026 0.000 0.911 399 F CB 1.598 40.614 39.000 0.026 0.000 1.190 399 F HN 0.236 nan 8.300 nan 0.000 0.448 400 S N 0.873 116.711 115.700 0.231 0.000 2.634 400 S HA 0.107 4.626 4.470 0.082 0.000 0.261 400 S C 0.956 175.646 174.600 0.151 0.000 1.271 400 S CA -0.193 58.111 58.200 0.174 0.000 0.985 400 S CB 0.592 63.892 63.200 0.167 0.000 0.968 400 S HN 0.720 nan 8.310 nan 0.000 0.568 401 N N 0.305 119.077 118.700 0.119 0.000 2.515 401 N HA -0.016 4.773 4.740 0.082 0.000 0.185 401 N C 0.735 176.289 175.510 0.074 0.000 1.109 401 N CA 0.679 53.783 53.050 0.090 0.000 0.903 401 N CB -0.711 37.821 38.487 0.076 0.000 0.969 401 N HN 0.647 nan 8.380 nan 0.000 0.450 402 L N -0.271 121.003 121.223 0.085 0.000 2.791 402 L HA 0.303 4.692 4.340 0.082 0.000 0.239 402 L C 0.191 177.103 176.870 0.069 0.000 1.203 402 L CA 0.102 54.983 54.840 0.068 0.000 1.002 402 L CB 0.032 42.132 42.059 0.068 0.000 1.295 402 L HN 0.086 nan 8.230 nan 0.000 0.504 403 E N -0.594 119.653 120.200 0.080 0.000 3.105 403 E HA 0.140 4.539 4.350 0.082 0.000 0.198 403 E C 0.980 177.567 176.600 -0.021 0.000 0.976 403 E CA -0.288 56.152 56.400 0.066 0.000 1.219 403 E CB 0.562 30.374 29.700 0.186 0.000 1.081 403 E HN 0.152 nan 8.360 nan 0.000 0.464 404 R N 0.428 120.916 120.500 -0.019 0.000 2.096 404 R HA -0.064 4.325 4.340 0.082 0.000 0.235 404 R C 1.800 178.032 176.300 -0.114 0.000 1.127 404 R CA 1.079 57.145 56.100 -0.057 0.000 0.968 404 R CB -0.185 30.102 30.300 -0.021 0.000 0.861 404 R HN 0.216 nan 8.270 nan 0.000 0.440 405 R N 0.197 120.643 120.500 -0.090 0.000 2.092 405 R HA -0.072 4.317 4.340 0.082 0.000 0.231 405 R C 2.216 178.418 176.300 -0.164 0.000 1.119 405 R CA 0.791 56.832 56.100 -0.098 0.000 0.970 405 R CB -0.382 29.885 30.300 -0.054 0.000 0.864 405 R HN 0.038 nan 8.270 nan 0.000 0.440 406 L N 1.418 122.512 121.223 -0.214 0.000 2.056 406 L HA -0.127 4.262 4.340 0.082 0.000 0.207 406 L C 2.113 178.545 176.870 -0.731 0.000 1.078 406 L CA 1.821 56.464 54.840 -0.329 0.000 0.749 406 L CB -0.568 41.369 42.059 -0.202 0.000 0.901 406 L HN 0.149 nan 8.230 nan 0.000 0.433 407 E N -0.660 118.962 120.200 -0.963 0.000 2.085 407 E HA -0.319 4.080 4.350 0.082 0.000 0.194 407 E C 1.994 178.347 176.600 -0.413 0.000 0.994 407 E CA 1.539 57.340 56.400 -1.000 0.000 0.801 407 E CB -0.159 29.259 29.700 -0.471 0.000 0.743 407 E HN 0.616 nan 8.360 nan 0.000 0.453 408 N N -0.130 118.413 118.700 -0.261 0.000 2.223 408 N HA -0.172 4.617 4.740 0.082 0.000 0.185 408 N C 1.766 177.209 175.510 -0.112 0.000 1.016 408 N CA 0.813 53.781 53.050 -0.137 0.000 0.863 408 N CB -0.151 38.277 38.487 -0.098 0.000 0.983 408 N HN 0.179 nan 8.380 nan 0.000 0.429 409 L N 0.827 121.967 121.223 -0.138 0.000 2.056 409 L HA -0.009 4.380 4.340 0.082 0.000 0.207 409 L C 1.844 178.691 176.870 -0.038 0.000 1.078 409 L CA 1.634 56.427 54.840 -0.079 0.000 0.749 409 L CB -1.566 40.449 42.059 -0.073 0.000 0.901 409 L HN 0.241 nan 8.230 nan 0.000 0.433 410 N N 0.091 118.755 118.700 -0.060 0.000 2.036 410 N HA -0.299 4.490 4.740 0.082 0.000 0.195 410 N C 1.996 177.543 175.510 0.061 0.000 1.037 410 N CA 2.053 55.132 53.050 0.048 0.000 0.855 410 N CB -0.267 38.288 38.487 0.114 0.000 1.033 410 N HN 0.419 nan 8.380 nan 0.000 0.423 411 K N 0.147 120.557 120.400 0.016 0.000 2.063 411 K HA -0.220 4.149 4.320 0.082 0.000 0.208 411 K C 1.849 178.467 176.600 0.030 0.000 1.048 411 K CA 1.427 57.733 56.287 0.031 0.000 0.928 411 K CB -0.140 32.362 32.500 0.003 0.000 0.713 411 K HN 0.017 nan 8.250 nan 0.000 0.442 412 K N 0.945 121.347 120.400 0.004 0.000 2.155 412 K HA -0.058 4.311 4.320 0.082 0.000 0.203 412 K C 2.056 178.653 176.600 -0.005 0.000 1.052 412 K CA 1.281 57.561 56.287 -0.011 0.000 0.948 412 K CB -0.158 32.323 32.500 -0.031 0.000 0.728 412 K HN 0.223 nan 8.250 nan 0.000 0.448 413 M N 0.089 119.711 119.600 0.037 0.000 2.099 413 M HA -0.157 4.372 4.480 0.082 0.000 0.262 413 M C 1.426 177.836 176.300 0.185 0.000 1.067 413 M CA 1.687 57.035 55.300 0.080 0.000 1.124 413 M CB -0.075 32.631 32.600 0.177 0.000 1.353 413 M HN 0.061 nan 8.290 nan 0.000 0.410 414 E N 0.864 121.188 120.200 0.207 0.000 2.051 414 E HA -0.199 4.200 4.350 0.082 0.000 0.192 414 E C 1.661 178.386 176.600 0.209 0.000 0.991 414 E CA 1.510 58.061 56.400 0.251 0.000 0.799 414 E CB -0.648 29.159 29.700 0.178 0.000 0.748 414 E HN 0.569 nan 8.360 nan 0.000 0.449 415 D N -0.050 120.420 120.400 0.118 0.000 2.149 415 D HA -0.124 4.565 4.640 0.082 0.000 0.198 415 D C 1.904 178.230 176.300 0.043 0.000 0.990 415 D CA 1.462 55.510 54.000 0.079 0.000 0.839 415 D CB -0.592 40.228 40.800 0.034 0.000 0.948 415 D HN 0.313 nan 8.370 nan 0.000 0.460 416 G N -0.472 108.313 108.800 -0.026 0.000 2.404 416 G HA2 -0.216 3.793 3.960 0.082 0.000 0.215 416 G HA3 -0.216 3.793 3.960 0.082 0.000 0.215 416 G C 1.379 176.193 174.900 -0.143 0.000 1.174 416 G CA 0.132 45.140 45.100 -0.153 0.000 0.780 416 G HN 0.187 nan 8.290 nan 0.000 0.537 417 F N 0.267 120.267 119.950 0.084 0.000 2.186 417 F HA 0.098 4.673 4.527 0.079 0.000 0.299 417 F C 2.378 178.313 175.800 0.225 0.000 1.090 417 F CA 0.621 58.706 58.000 0.141 0.000 1.307 417 F CB -0.530 38.630 39.000 0.267 0.000 1.019 417 F HN 0.122 nan 8.300 nan 0.000 0.489 418 L N 0.378 121.814 121.223 0.354 0.000 2.012 418 L HA -0.230 4.159 4.340 0.082 0.000 0.210 418 L C 1.891 178.853 176.870 0.154 0.000 1.073 418 L CA 2.015 57.015 54.840 0.268 0.000 0.748 418 L CB -0.939 41.239 42.059 0.197 0.000 0.891 418 L HN -0.030 nan 8.230 nan 0.000 0.431 419 D N -0.751 119.694 120.400 0.074 0.000 2.117 419 D HA -0.149 4.540 4.640 0.082 0.000 0.197 419 D C 2.347 178.651 176.300 0.006 0.000 0.987 419 D CA 1.628 55.634 54.000 0.010 0.000 0.829 419 D CB -0.345 40.425 40.800 -0.050 0.000 0.961 419 D HN 0.306 nan 8.370 nan 0.000 0.460 420 V N 0.026 119.919 119.914 -0.035 0.000 2.255 420 V HA -0.240 3.929 4.120 0.082 0.000 0.247 420 V C 2.187 178.219 176.094 -0.102 0.000 1.051 420 V CA 1.615 63.839 62.300 -0.128 0.000 1.018 420 V CB -0.747 30.905 31.823 -0.285 0.000 0.641 420 V HN 0.279 nan 8.190 nan 0.000 0.445 421 W N 0.145 121.515 121.300 0.116 0.000 2.388 421 W HA -0.139 4.569 4.660 0.080 0.000 0.294 421 W C 2.689 179.162 176.519 -0.076 0.000 1.212 421 W CA 1.528 58.922 57.345 0.083 0.000 1.271 421 W CB -0.833 28.718 29.460 0.151 0.000 1.126 421 W HN 0.129 nan 8.180 nan 0.000 0.535 422 T N -0.546 114.089 114.554 0.136 0.000 2.708 422 T HA -0.299 4.100 4.350 0.082 0.000 0.266 422 T C 1.371 176.078 174.700 0.010 0.000 1.037 422 T CA 1.614 63.706 62.100 -0.013 0.000 1.146 422 T CB -0.819 68.041 68.868 -0.013 0.000 0.865 422 T HN 0.116 nan 8.240 nan 0.000 0.435 423 Y N 2.642 122.899 120.300 -0.072 0.000 2.145 423 Y HA -0.141 4.458 4.550 0.082 0.000 0.286 423 Y C 2.252 178.108 175.900 -0.074 0.000 1.145 423 Y CA 1.184 59.238 58.100 -0.076 0.000 1.148 423 Y CB -0.495 37.921 38.460 -0.073 0.000 0.981 423 Y HN 0.113 nan 8.280 nan 0.000 0.507 424 N N 0.258 118.969 118.700 0.018 0.000 2.120 424 N HA -0.152 4.637 4.740 0.082 0.000 0.188 424 N C 1.989 177.452 175.510 -0.079 0.000 1.024 424 N CA 1.422 54.443 53.050 -0.048 0.000 0.852 424 N CB -0.845 37.642 38.487 0.001 0.000 1.003 424 N HN 0.484 nan 8.380 nan 0.000 0.424 425 A N 1.790 124.527 122.820 -0.139 0.000 1.865 425 A HA -0.154 4.215 4.320 0.082 0.000 0.217 425 A C 2.072 179.511 177.584 -0.242 0.000 1.191 425 A CA 1.353 53.184 52.037 -0.343 0.000 0.623 425 A CB -0.446 17.990 19.000 -0.940 0.000 0.826 425 A HN 0.183 nan 8.150 nan 0.000 0.444 426 E N -0.488 119.573 120.200 -0.231 0.000 2.058 426 E HA -0.179 4.220 4.350 0.082 0.000 0.194 426 E C 1.977 178.464 176.600 -0.189 0.000 0.997 426 E CA 1.133 57.421 56.400 -0.186 0.000 0.801 426 E CB -0.411 29.188 29.700 -0.167 0.000 0.746 426 E HN 0.458 nan 8.360 nan 0.000 0.450 427 L N 0.545 121.605 121.223 -0.272 0.000 2.109 427 L HA -0.124 4.264 4.340 0.082 0.000 0.207 427 L C 2.477 179.259 176.870 -0.146 0.000 1.086 427 L CA 0.830 55.510 54.840 -0.265 0.000 0.760 427 L CB -0.760 41.041 42.059 -0.429 0.000 0.910 427 L HN 0.120 nan 8.230 nan 0.000 0.437 428 L N -1.401 119.760 121.223 -0.104 0.000 2.046 428 L HA -0.170 4.219 4.340 0.082 0.000 0.208 428 L C 2.353 179.211 176.870 -0.020 0.000 1.077 428 L CA 1.520 56.341 54.840 -0.033 0.000 0.747 428 L CB -0.400 41.679 42.059 0.032 0.000 0.896 428 L HN 0.015 nan 8.230 nan 0.000 0.432 429 V N -0.249 119.646 119.914 -0.031 0.000 2.295 429 V HA -0.299 3.870 4.120 0.082 0.000 0.246 429 V C 2.520 178.600 176.094 -0.023 0.000 1.049 429 V CA 2.112 64.404 62.300 -0.013 0.000 1.024 429 V CB -0.506 31.305 31.823 -0.021 0.000 0.648 429 V HN 0.453 nan 8.190 nan 0.000 0.447 430 L N -1.206 119.987 121.223 -0.050 0.000 2.042 430 L HA -0.251 4.138 4.340 0.082 0.000 0.210 430 L C 2.515 179.365 176.870 -0.034 0.000 1.076 430 L CA 1.869 56.682 54.840 -0.045 0.000 0.749 430 L CB -0.511 41.509 42.059 -0.066 0.000 0.893 430 L HN 0.317 nan 8.230 nan 0.000 0.432 431 M N -1.102 118.474 119.600 -0.040 0.000 2.123 431 M HA -0.139 4.390 4.480 0.082 0.000 0.263 431 M C 2.264 178.557 176.300 -0.012 0.000 1.069 431 M CA 1.349 56.632 55.300 -0.029 0.000 1.133 431 M CB -0.265 32.314 32.600 -0.035 0.000 1.356 431 M HN 0.089 nan 8.290 nan 0.000 0.415 432 E N 0.520 120.716 120.200 -0.007 0.000 2.106 432 E HA -0.124 4.275 4.350 0.082 0.000 0.192 432 E C 1.661 178.268 176.600 0.011 0.000 0.984 432 E CA 0.991 57.392 56.400 0.001 0.000 0.806 432 E CB -0.539 29.167 29.700 0.009 0.000 0.750 432 E HN 0.466 nan 8.360 nan 0.000 0.458 433 N N 1.041 119.749 118.700 0.013 0.000 2.166 433 N HA -0.167 4.621 4.740 0.082 0.000 0.186 433 N C 1.788 177.312 175.510 0.024 0.000 1.019 433 N CA 1.004 54.068 53.050 0.023 0.000 0.856 433 N CB -0.281 38.215 38.487 0.016 0.000 0.993 433 N HN 0.176 nan 8.380 nan 0.000 0.426 434 E N 1.323 121.530 120.200 0.012 0.000 2.058 434 E HA -0.097 4.302 4.350 0.082 0.000 0.194 434 E C 1.817 178.438 176.600 0.035 0.000 0.997 434 E CA 1.261 57.670 56.400 0.014 0.000 0.801 434 E CB 0.078 29.778 29.700 0.000 0.000 0.746 434 E HN 0.197 nan 8.360 nan 0.000 0.450 435 R N -0.437 120.082 120.500 0.032 0.000 2.092 435 R HA -0.048 4.341 4.340 0.082 0.000 0.231 435 R C 2.443 178.786 176.300 0.071 0.000 1.119 435 R CA 1.639 57.767 56.100 0.047 0.000 0.970 435 R CB -0.955 29.352 30.300 0.012 0.000 0.864 435 R HN 0.260 nan 8.270 nan 0.000 0.440 436 T N 2.058 116.645 114.554 0.054 0.000 2.708 436 T HA -0.096 4.303 4.350 0.082 0.000 0.266 436 T C 1.852 176.644 174.700 0.152 0.000 1.037 436 T CA 0.963 63.115 62.100 0.088 0.000 1.146 436 T CB -0.135 68.784 68.868 0.085 0.000 0.865 436 T HN -0.024 nan 8.240 nan 0.000 0.435 437 L N 1.507 122.805 121.223 0.125 0.000 2.046 437 L HA -0.054 4.335 4.340 0.082 0.000 0.208 437 L C 2.185 179.116 176.870 0.103 0.000 1.077 437 L CA 1.639 56.546 54.840 0.112 0.000 0.747 437 L CB -1.011 41.073 42.059 0.041 0.000 0.896 437 L HN 0.180 nan 8.230 nan 0.000 0.432 438 D N -1.433 119.042 120.400 0.125 0.000 2.178 438 D HA -0.214 4.475 4.640 0.082 0.000 0.202 438 D C 2.073 178.488 176.300 0.192 0.000 0.974 438 D CA 0.824 54.948 54.000 0.207 0.000 0.841 438 D CB -0.158 40.782 40.800 0.234 0.000 0.953 438 D HN 0.254 nan 8.370 nan 0.000 0.478 439 F N 1.792 121.713 119.950 -0.048 0.000 2.102 439 F HA -0.219 4.357 4.527 0.082 0.000 0.298 439 F C 2.362 178.018 175.800 -0.239 0.000 1.105 439 F CA 1.632 59.526 58.000 -0.177 0.000 1.239 439 F CB -0.401 38.467 39.000 -0.219 0.000 0.991 439 F HN 0.050 nan 8.300 nan 0.000 0.474 440 H N -0.590 118.348 119.070 -0.220 0.000 2.353 440 H HA -0.155 4.449 4.556 0.082 0.000 0.300 440 H C 1.940 177.018 175.328 -0.417 0.000 1.090 440 H CA 1.697 57.535 56.048 -0.350 0.000 1.327 440 H CB -0.726 28.915 29.762 -0.201 0.000 1.383 440 H HN 0.318 nan 8.280 nan 0.000 0.508 441 D N 0.329 120.631 120.400 -0.164 0.000 2.104 441 D HA -0.148 4.541 4.640 0.082 0.000 0.194 441 D C 2.460 178.582 176.300 -0.296 0.000 0.994 441 D CA 1.525 55.414 54.000 -0.184 0.000 0.830 441 D CB -0.173 40.647 40.800 0.032 0.000 0.959 441 D HN 0.173 nan 8.370 nan 0.000 0.452 442 S N -0.369 115.025 115.700 -0.509 0.000 2.359 442 S HA -0.190 4.329 4.470 0.082 0.000 0.224 442 S C 1.806 176.027 174.600 -0.633 0.000 1.035 442 S CA 1.548 59.179 58.200 -0.948 0.000 1.018 442 S CB -0.359 62.155 63.200 -1.144 0.000 0.876 442 S HN 0.254 nan 8.310 nan 0.000 0.448 443 N N 0.961 119.244 118.700 -0.696 0.000 2.166 443 N HA -0.059 4.730 4.740 0.082 0.000 0.186 443 N C 1.821 176.915 175.510 -0.694 0.000 1.019 443 N CA 1.388 53.985 53.050 -0.755 0.000 0.856 443 N CB -0.852 36.972 38.487 -1.105 0.000 0.993 443 N HN 0.318 nan 8.380 nan 0.000 0.426 444 V N 1.511 121.024 119.914 -0.668 0.000 2.307 444 V HA -0.217 3.952 4.120 0.082 0.000 0.245 444 V C 2.456 178.448 176.094 -0.171 0.000 1.045 444 V CA 1.549 63.602 62.300 -0.411 0.000 1.024 444 V CB -0.454 31.144 31.823 -0.374 0.000 0.651 444 V HN 0.241 nan 8.190 nan 0.000 0.449 445 K N 1.075 121.385 120.400 -0.150 0.000 2.032 445 K HA -0.195 4.174 4.320 0.082 0.000 0.209 445 K C 1.851 178.519 176.600 0.113 0.000 1.048 445 K CA 1.955 58.290 56.287 0.081 0.000 0.927 445 K CB -0.517 32.041 32.500 0.096 0.000 0.712 445 K HN 0.424 nan 8.250 nan 0.000 0.441 446 N N 0.483 119.150 118.700 -0.056 0.000 2.120 446 N HA -0.156 4.633 4.740 0.082 0.000 0.188 446 N C 1.552 177.075 175.510 0.022 0.000 1.024 446 N CA 1.238 54.269 53.050 -0.032 0.000 0.852 446 N CB -0.442 37.970 38.487 -0.125 0.000 1.003 446 N HN 0.166 nan 8.380 nan 0.000 0.424 447 L N 0.266 121.481 121.223 -0.014 0.000 2.017 447 L HA -0.157 4.232 4.340 0.082 0.000 0.208 447 L C 2.139 179.105 176.870 0.159 0.000 1.073 447 L CA 1.549 56.413 54.840 0.040 0.000 0.745 447 L CB -1.148 40.886 42.059 -0.041 0.000 0.894 447 L HN 0.189 nan 8.230 nan 0.000 0.432 448 Y N 0.488 120.861 120.300 0.121 0.000 2.097 448 Y HA -0.300 4.299 4.550 0.082 0.000 0.282 448 Y C 2.310 178.364 175.900 0.258 0.000 1.152 448 Y CA 2.272 60.534 58.100 0.269 0.000 1.136 448 Y CB -0.426 38.237 38.460 0.338 0.000 0.975 448 Y HN 0.316 nan 8.280 nan 0.000 0.498 449 D N 0.148 120.688 120.400 0.233 0.000 2.178 449 D HA -0.186 4.503 4.640 0.082 0.000 0.201 449 D C 2.072 178.373 176.300 0.001 0.000 0.980 449 D CA 1.371 55.430 54.000 0.099 0.000 0.842 449 D CB -0.302 40.588 40.800 0.150 0.000 0.948 449 D HN 0.460 nan 8.370 nan 0.000 0.472 450 K N 0.762 121.174 120.400 0.020 0.000 2.097 450 K HA -0.099 4.269 4.320 0.082 0.000 0.206 450 K C 1.880 178.438 176.600 -0.070 0.000 1.049 450 K CA 0.810 57.100 56.287 0.004 0.000 0.933 450 K CB 0.112 32.642 32.500 0.050 0.000 0.717 450 K HN -0.063 nan 8.250 nan 0.000 0.442 451 V N 1.377 121.206 119.914 -0.141 0.000 2.323 451 V HA -0.165 4.004 4.120 0.082 0.000 0.244 451 V C 2.592 178.327 176.094 -0.598 0.000 1.041 451 V CA 1.855 63.932 62.300 -0.370 0.000 1.025 451 V CB -0.564 30.986 31.823 -0.455 0.000 0.656 451 V HN 0.413 nan 8.190 nan 0.000 0.451 452 R N -0.152 120.030 120.500 -0.530 0.000 2.083 452 R HA -0.196 4.193 4.340 0.082 0.000 0.237 452 R C 2.241 178.442 176.300 -0.166 0.000 1.137 452 R CA 2.096 58.007 56.100 -0.315 0.000 0.951 452 R CB -0.255 29.998 30.300 -0.077 0.000 0.851 452 R HN 0.414 nan 8.270 nan 0.000 0.434 453 M N -0.022 119.513 119.600 -0.108 0.000 2.319 453 M HA -0.123 4.406 4.480 0.082 0.000 0.265 453 M C 2.214 178.489 176.300 -0.042 0.000 1.068 453 M CA 1.443 56.712 55.300 -0.052 0.000 1.118 453 M CB 0.032 32.620 32.600 -0.020 0.000 1.395 453 M HN 0.262 nan 8.290 nan 0.000 0.435 454 Q N 0.064 119.831 119.800 -0.055 0.000 2.020 454 Q HA -0.118 4.271 4.340 0.082 0.000 0.198 454 Q C 1.891 177.945 176.000 0.091 0.000 0.974 454 Q CA 1.058 56.889 55.803 0.046 0.000 0.829 454 Q CB 0.006 28.750 28.738 0.009 0.000 0.894 454 Q HN 0.320 nan 8.270 nan 0.000 0.433 455 L N 0.565 121.692 121.223 -0.160 0.000 2.217 455 L HA -0.062 4.327 4.340 0.082 0.000 0.211 455 L C 1.075 178.045 176.870 0.166 0.000 1.107 455 L CA 1.198 55.953 54.840 -0.142 0.000 0.783 455 L CB -0.816 40.962 42.059 -0.468 0.000 0.919 455 L HN 0.204 nan 8.230 nan 0.000 0.442 456 R N 0.319 120.854 120.500 0.059 0.000 3.587 456 R HA -0.296 4.093 4.340 0.082 0.000 0.556 456 R C 0.942 177.359 176.300 0.195 0.000 0.241 456 R CA 2.030 58.175 56.100 0.075 0.000 1.724 456 R CB -1.552 28.694 30.300 -0.090 0.000 0.885 456 R HN 0.459 nan 8.270 nan 0.000 0.613 457 D N 0.393 120.971 120.400 0.296 0.000 2.336 457 D HA 0.028 4.717 4.640 0.082 0.000 0.228 457 D C 0.380 176.938 176.300 0.430 0.000 1.120 457 D CA 0.203 54.394 54.000 0.319 0.000 0.839 457 D CB -0.297 40.642 40.800 0.232 0.000 0.932 457 D HN 0.244 nan 8.370 nan 0.000 0.509 458 N N -0.269 118.733 118.700 0.504 0.000 2.467 458 N HA 0.058 4.847 4.740 0.082 0.000 0.184 458 N C -0.227 175.560 175.510 0.461 0.000 1.106 458 N CA 0.237 53.607 53.050 0.533 0.000 0.892 458 N CB 0.875 39.732 38.487 0.617 0.000 0.969 458 N HN 0.127 nan 8.380 nan 0.000 0.454 459 V N -0.309 119.754 119.914 0.248 0.000 3.159 459 V HA 0.300 4.469 4.120 0.082 0.000 0.308 459 V C -0.432 175.633 176.094 -0.048 0.000 1.190 459 V CA -1.141 61.090 62.300 -0.116 0.000 1.037 459 V CB 3.109 34.686 31.823 -0.411 0.000 1.060 459 V HN -0.170 nan 8.190 nan 0.000 0.437 460 K N 1.336 121.560 120.400 -0.294 0.000 2.182 460 K HA 0.460 4.829 4.320 0.082 0.000 0.262 460 K C -0.315 176.239 176.600 -0.076 0.000 0.957 460 K CA -0.416 55.797 56.287 -0.123 0.000 0.842 460 K CB 1.208 33.560 32.500 -0.247 0.000 1.099 460 K HN 0.712 nan 8.250 nan 0.000 0.438 461 E N 4.223 124.399 120.200 -0.041 0.000 2.166 461 E HA -0.001 4.397 4.350 0.082 0.000 0.279 461 E C 0.244 176.754 176.600 -0.150 0.000 1.095 461 E CA -0.169 56.124 56.400 -0.179 0.000 0.888 461 E CB 0.674 30.305 29.700 -0.115 0.000 1.041 461 E HN 0.439 nan 8.360 nan 0.000 0.414 462 L N 2.862 123.974 121.223 -0.184 0.000 2.492 462 L HA 0.134 4.523 4.340 0.082 0.000 0.223 462 L C 0.693 177.512 176.870 -0.085 0.000 1.132 462 L CA 1.067 55.840 54.840 -0.110 0.000 0.850 462 L CB -0.182 41.820 42.059 -0.095 0.000 0.966 462 L HN 0.773 nan 8.230 nan 0.000 0.454 463 G N 1.663 110.397 108.800 -0.110 0.000 3.277 463 G HA2 -0.143 3.865 3.960 0.082 0.000 0.684 463 G HA3 -0.143 3.865 3.960 0.082 0.000 0.684 463 G C 0.058 174.943 174.900 -0.025 0.000 0.923 463 G CA -0.021 45.033 45.100 -0.078 0.000 0.779 463 G HN 0.872 nan 8.290 nan 0.000 0.508 464 N N -0.023 118.689 118.700 0.021 0.000 3.474 464 N HA 0.179 4.968 4.740 0.082 0.000 0.242 464 N C 1.542 177.095 175.510 0.072 0.000 1.123 464 N CA 1.587 54.666 53.050 0.049 0.000 0.853 464 N CB -1.238 37.270 38.487 0.036 0.000 1.160 464 N HN 2.780 nan 8.380 nan 0.000 0.545 465 G N -1.181 107.675 108.800 0.093 0.000 2.162 465 G HA2 -0.295 3.714 3.960 0.082 0.000 0.260 465 G HA3 -0.295 3.714 3.960 0.082 0.000 0.260 465 G C 0.231 175.276 174.900 0.241 0.000 0.976 465 G CA 0.550 45.762 45.100 0.186 0.000 0.655 465 G HN 0.846 nan 8.290 nan 0.000 0.533 466 c N -0.251 118.377 118.600 0.046 0.000 2.391 466 c HA 0.845 5.463 4.570 0.082 0.000 0.339 466 c C -0.109 173.818 174.090 -0.271 0.000 1.205 466 c CA -0.795 55.551 56.329 0.029 0.000 1.937 466 c CB 0.743 43.290 42.510 0.063 0.000 2.341 466 c HN 0.295 nan 8.230 nan 0.000 0.516 467 F N 1.206 121.143 119.950 -0.022 0.000 2.493 467 F HA 0.421 4.997 4.527 0.081 0.000 0.329 467 F C 0.179 175.807 175.800 -0.286 0.000 1.126 467 F CA -0.452 57.422 58.000 -0.211 0.000 0.937 467 F CB 1.117 39.884 39.000 -0.388 0.000 1.146 467 F HN 0.550 nan 8.300 nan 0.000 0.442 468 E N 3.512 123.620 120.200 -0.154 0.000 2.134 468 E HA 0.354 4.753 4.350 0.082 0.000 0.278 468 E C -1.112 175.263 176.600 -0.375 0.000 0.959 468 E CA -0.642 55.638 56.400 -0.201 0.000 0.783 468 E CB 0.764 30.364 29.700 -0.165 0.000 1.095 468 E HN 0.393 nan 8.360 nan 0.000 0.399 469 F N 3.104 122.914 119.950 -0.234 0.000 2.518 469 F HA 0.026 4.602 4.527 0.082 0.000 0.359 469 F C 0.537 176.156 175.800 -0.301 0.000 1.118 469 F CA 0.213 58.005 58.000 -0.347 0.000 1.287 469 F CB 0.406 39.122 39.000 -0.474 0.000 1.132 469 F HN 0.618 nan 8.300 nan 0.000 0.587 470 Y N 1.077 121.422 120.300 0.074 0.000 2.495 470 Y HA 0.126 4.725 4.550 0.082 0.000 0.293 470 Y C 0.066 176.082 175.900 0.192 0.000 1.186 470 Y CA -0.233 57.941 58.100 0.124 0.000 1.266 470 Y CB -1.162 37.389 38.460 0.150 0.000 1.101 470 Y HN 0.563 nan 8.280 nan 0.000 0.517 471 H N -3.806 115.419 119.070 0.258 0.000 2.981 471 H HA 0.496 5.101 4.556 0.082 0.000 0.327 471 H C -1.119 174.212 175.328 0.006 0.000 1.342 471 H CA -1.591 54.535 56.048 0.131 0.000 1.123 471 H CB 0.656 30.488 29.762 0.117 0.000 1.851 471 H HN -0.394 nan 8.280 nan 0.000 0.531 472 K N 0.938 121.441 120.400 0.172 0.000 2.379 472 K HA 0.292 4.661 4.320 0.082 0.000 0.284 472 K C -0.769 175.801 176.600 -0.049 0.000 1.044 472 K CA -0.285 56.021 56.287 0.031 0.000 0.974 472 K CB 0.777 33.318 32.500 0.069 0.000 0.962 472 K HN 0.668 nan 8.250 nan 0.000 0.474 473 c N 5.355 123.778 118.600 -0.296 0.000 2.521 473 c HA 0.177 4.796 4.570 0.082 0.000 0.291 473 c C -0.271 173.647 174.090 -0.286 0.000 1.074 473 c CA -0.974 55.075 56.329 -0.467 0.000 1.495 473 c CB -1.147 40.601 42.510 -1.270 0.000 1.862 473 c HN 0.893 nan 8.230 nan 0.000 0.418 474 D N 2.505 122.819 120.400 -0.143 0.000 2.393 474 D HA 0.104 4.793 4.640 0.082 0.000 0.246 474 D C 0.936 177.158 176.300 -0.129 0.000 1.275 474 D CA -0.122 53.821 54.000 -0.096 0.000 0.979 474 D CB 0.672 41.448 40.800 -0.039 0.000 1.101 474 D HN 0.372 nan 8.370 nan 0.000 0.505 475 D N -0.842 119.492 120.400 -0.110 0.000 2.158 475 D HA -0.174 4.515 4.640 0.082 0.000 0.197 475 D C 1.602 177.826 176.300 -0.126 0.000 0.995 475 D CA 1.225 55.134 54.000 -0.151 0.000 0.846 475 D CB -0.098 40.642 40.800 -0.101 0.000 0.941 475 D HN 0.518 nan 8.370 nan 0.000 0.456 476 E N 0.209 120.366 120.200 -0.072 0.000 2.077 476 E HA -0.132 4.267 4.350 0.082 0.000 0.193 476 E C 2.143 178.725 176.600 -0.031 0.000 0.989 476 E CA 0.560 56.935 56.400 -0.042 0.000 0.800 476 E CB -0.601 29.089 29.700 -0.016 0.000 0.746 476 E HN 0.278 nan 8.360 nan 0.000 0.452 477 c N 0.062 118.644 118.600 -0.031 0.000 2.432 477 c HA -0.134 4.485 4.570 0.082 0.000 0.277 477 c C 2.485 176.542 174.090 -0.056 0.000 1.249 477 c CA 1.120 57.447 56.329 -0.003 0.000 1.725 477 c CB -0.950 41.517 42.510 -0.073 0.000 2.028 477 c HN 0.432 nan 8.230 nan 0.000 0.477 478 M N 1.170 120.668 119.600 -0.171 0.000 2.108 478 M HA -0.154 4.375 4.480 0.082 0.000 0.261 478 M C 1.774 177.961 176.300 -0.190 0.000 1.066 478 M CA 1.879 57.046 55.300 -0.221 0.000 1.107 478 M CB -2.017 30.362 32.600 -0.369 0.000 1.356 478 M HN 0.590 nan 8.290 nan 0.000 0.406 479 N N 0.313 118.923 118.700 -0.150 0.000 2.104 479 N HA -0.166 4.623 4.740 0.082 0.000 0.190 479 N C 1.778 177.252 175.510 -0.060 0.000 1.024 479 N CA 1.810 54.794 53.050 -0.109 0.000 0.853 479 N CB -0.154 38.292 38.487 -0.068 0.000 1.008 479 N HN 0.444 nan 8.380 nan 0.000 0.424 480 S N 0.575 116.275 115.700 -0.000 0.000 2.382 480 S HA -0.091 4.428 4.470 0.082 0.000 0.228 480 S C 2.096 176.746 174.600 0.083 0.000 1.027 480 S CA 0.959 59.200 58.200 0.069 0.000 0.991 480 S CB -0.713 62.570 63.200 0.139 0.000 0.823 480 S HN 0.064 nan 8.310 nan 0.000 0.469 481 V N 2.582 122.520 119.914 0.039 0.000 2.261 481 V HA -0.187 3.982 4.120 0.082 0.000 0.246 481 V C 2.754 178.753 176.094 -0.157 0.000 1.047 481 V CA 2.228 64.490 62.300 -0.062 0.000 1.015 481 V CB -0.790 30.956 31.823 -0.128 0.000 0.642 481 V HN 0.511 nan 8.190 nan 0.000 0.446 482 K N 1.160 121.377 120.400 -0.306 0.000 2.152 482 K HA -0.187 4.182 4.320 0.082 0.000 0.206 482 K C 1.565 178.121 176.600 -0.074 0.000 1.048 482 K CA 1.817 57.828 56.287 -0.461 0.000 0.933 482 K CB -0.318 31.866 32.500 -0.528 0.000 0.721 482 K HN 0.742 nan 8.250 nan 0.000 0.447 483 N N -1.209 117.477 118.700 -0.023 0.000 2.236 483 N HA 0.062 4.851 4.740 0.082 0.000 0.196 483 N C 0.573 176.117 175.510 0.057 0.000 1.114 483 N CA 0.538 53.612 53.050 0.041 0.000 0.859 483 N CB 1.051 39.559 38.487 0.034 0.000 0.982 483 N HN 0.139 nan 8.380 nan 0.000 0.493 484 G N -0.367 108.468 108.800 0.059 0.000 2.142 484 G HA2 -0.251 3.757 3.960 0.082 0.000 0.225 484 G HA3 -0.251 3.757 3.960 0.082 0.000 0.225 484 G C 0.366 175.321 174.900 0.091 0.000 1.015 484 G CA 0.472 45.617 45.100 0.076 0.000 0.716 484 G HN 0.763 nan 8.290 nan 0.000 0.508 485 T N -2.794 111.822 114.554 0.104 0.000 3.296 485 T HA 0.462 4.861 4.350 0.082 0.000 0.285 485 T C 0.430 175.217 174.700 0.146 0.000 1.014 485 T CA -0.234 61.926 62.100 0.100 0.000 0.920 485 T CB 0.172 69.076 68.868 0.061 0.000 1.143 485 T HN 0.880 nan 8.240 nan 0.000 0.522 486 Y N 2.343 122.677 120.300 0.057 0.000 2.597 486 Y HA 0.315 4.914 4.550 0.082 0.000 0.336 486 Y C 0.087 176.067 175.900 0.133 0.000 1.216 486 Y CA -0.334 57.825 58.100 0.098 0.000 1.463 486 Y CB 0.552 39.077 38.460 0.107 0.000 1.303 486 Y HN 0.144 nan 8.280 nan 0.000 0.576 487 D N 5.797 125.864 120.400 -0.556 0.000 2.479 487 D HA -0.014 4.675 4.640 0.082 0.000 0.218 487 D C 0.407 176.331 176.300 -0.627 0.000 1.131 487 D CA -0.073 53.669 54.000 -0.429 0.000 0.916 487 D CB -0.122 40.501 40.800 -0.295 0.000 1.022 487 D HN 0.757 nan 8.370 nan 0.000 0.515 488 Y N 5.474 125.536 120.300 -0.397 0.000 2.070 488 Y HA -0.121 4.478 4.550 0.082 0.000 0.280 488 Y C -1.085 174.774 175.900 -0.067 0.000 1.148 488 Y CA 1.743 59.792 58.100 -0.084 0.000 1.125 488 Y CB -1.066 37.474 38.460 0.133 0.000 0.975 488 Y HN 0.324 nan 8.280 nan 0.000 0.492 489 P HA -0.225 nan 4.420 nan 0.000 0.216 489 P C 1.129 178.254 177.300 -0.291 0.000 1.150 489 P CA 2.477 65.481 63.100 -0.160 0.000 0.843 489 P CB -0.239 31.444 31.700 -0.029 0.000 0.787 490 K N -1.132 119.042 120.400 -0.375 0.000 2.360 490 K HA -0.158 4.211 4.320 0.082 0.000 0.201 490 K C -0.020 176.126 176.600 -0.757 0.000 1.046 490 K CA 1.136 57.075 56.287 -0.580 0.000 0.940 490 K CB -0.264 31.780 32.500 -0.760 0.000 0.748 490 K HN 0.158 nan 8.250 nan 0.000 0.465 491 Y N 0.599 120.656 120.300 -0.405 0.000 2.635 491 Y HA 0.211 4.810 4.550 0.082 0.000 0.373 491 Y C -0.177 175.545 175.900 -0.297 0.000 1.000 491 Y CA -0.660 57.185 58.100 -0.425 0.000 1.219 491 Y CB 1.091 39.083 38.460 -0.780 0.000 1.294 491 Y HN 0.022 nan 8.280 nan 0.000 0.612 492 E N 0.422 120.540 120.200 -0.137 0.000 2.465 492 E HA -0.027 4.372 4.350 0.082 0.000 0.191 492 E C 0.434 177.026 176.600 -0.013 0.000 1.053 492 E CA -0.073 56.281 56.400 -0.076 0.000 0.869 492 E CB 0.128 29.772 29.700 -0.094 0.000 0.977 492 E HN 0.497 nan 8.360 nan 0.000 0.483 493 E N 1.110 121.318 120.200 0.012 0.000 2.585 493 E HA -0.141 4.258 4.350 0.082 0.000 0.252 493 E C 0.015 176.688 176.600 0.121 0.000 0.981 493 E CA 0.656 57.100 56.400 0.074 0.000 0.943 493 E CB 0.297 30.069 29.700 0.119 0.000 0.923 493 E HN -0.021 nan 8.360 nan 0.000 0.486 494 E N 1.256 121.518 120.200 0.104 0.000 1.082 494 E HA -0.121 4.278 4.350 0.082 0.000 0.202 494 E C 0.923 177.504 176.600 -0.032 0.000 0.912 494 E CA 0.857 57.315 56.400 0.097 0.000 0.825 494 E CB -1.056 28.691 29.700 0.078 0.000 4.896 494 E HN 0.473 nan 8.360 nan 0.000 0.566 495 S N 0.574 116.265 115.700 -0.016 0.000 2.537 495 S HA -0.128 4.390 4.470 0.082 0.000 0.240 495 S C 1.638 176.223 174.600 -0.025 0.000 0.981 495 S CA 1.103 59.282 58.200 -0.034 0.000 0.948 495 S CB -0.177 63.018 63.200 -0.008 0.000 0.759 495 S HN 0.218 nan 8.310 nan 0.000 0.531 496 K N 1.573 121.981 120.400 0.013 0.000 2.160 496 K HA -0.054 4.315 4.320 0.082 0.000 0.206 496 K C 2.407 178.986 176.600 -0.035 0.000 1.047 496 K CA 1.398 57.715 56.287 0.050 0.000 0.930 496 K CB -0.595 32.001 32.500 0.160 0.000 0.720 496 K HN 0.553 nan 8.250 nan 0.000 0.450 497 A N 1.095 123.736 122.820 -0.298 0.000 1.898 497 A HA 0.057 4.426 4.320 0.082 0.000 0.216 497 A C 1.354 178.807 177.584 -0.219 0.000 1.181 497 A CA 1.430 53.106 52.037 -0.602 0.000 0.620 497 A CB -0.378 17.952 19.000 -1.117 0.000 0.819 497 A HN 0.342 nan 8.150 nan 0.000 0.442 498 A N 0.000 122.736 122.820 -0.140 0.000 2.254 498 A HA 0.000 4.369 4.320 0.082 0.000 0.244 498 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 498 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 498 A HN 0.000 nan 8.150 nan 0.000 0.486