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 1yi8_1_A DATA FIRST_RESID 21 DATA SEQUENCE ARPRVLTGDR PTGALHLGHL AGSLQNRVRL QDEAELFVLL ADVQALTDHF DATA SEQUENCE DRPEQVRENV LAVALDYLAA GLDPQKTTCV VQSAVPELAE LTVYFLNLVT DATA SEQUENCE VSHLRQNPTV KAEIAQKGYG ERVPAGFFVY PVSQAADIAA FGATLVPVGD DATA SEQUENCE DQLPMLEQTR EIVRRFNALY APVLAEPQAQ LSRVPRLPGL DGQAKMSKSL DATA SEQUENCE GNAIALGDSA DEVARKVMGM YTDPGHLRAS DPGRVEGNPV FTFLDAFDPD DATA SEQUENCE PARVQALKDQ YRAGGLGDVK VKKHLIDVLN GVLAPIRTRR AEYERDPDAV DATA SEQUENCE LRFVTEGTAR GREVAAQTLG QVRRAMRLFG H 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.588 177.584 0.006 0.000 1.274 21 A CA 0.000 52.039 52.037 0.004 0.000 0.836 21 A CB 0.000 19.002 19.000 0.003 0.000 0.831 22 R N 0.493 120.996 120.500 0.005 0.000 2.629 22 R HA 0.583 4.923 4.340 -0.000 0.000 0.408 22 R C -2.254 174.047 176.300 0.001 0.000 1.057 22 R CA 0.270 56.373 56.100 0.005 0.000 1.119 22 R CB -0.535 29.767 30.300 0.004 0.000 1.403 22 R HN 0.766 nan 8.270 nan 0.000 0.576 23 P HA 0.353 nan 4.420 nan 0.000 0.281 23 P C -0.510 176.787 177.300 -0.005 0.000 1.252 23 P CA -0.184 62.913 63.100 -0.005 0.000 0.778 23 P CB 1.131 32.829 31.700 -0.003 0.000 0.895 24 R N 1.901 122.386 120.500 -0.025 0.000 2.248 24 R HA 0.570 4.910 4.340 -0.000 0.000 0.328 24 R C 0.118 176.402 176.300 -0.027 0.000 1.067 24 R CA -0.123 55.950 56.100 -0.045 0.000 0.924 24 R CB -0.598 29.623 30.300 -0.132 0.000 1.013 24 R HN 0.653 nan 8.270 nan 0.000 0.454 25 V N 1.986 121.909 119.914 0.015 0.000 2.547 25 V HA 0.847 4.967 4.120 -0.000 0.000 0.299 25 V C -0.406 175.723 176.094 0.059 0.000 1.040 25 V CA -1.144 61.172 62.300 0.026 0.000 0.913 25 V CB 1.930 33.768 31.823 0.024 0.000 0.992 25 V HN 0.825 nan 8.190 nan 0.000 0.449 26 L N 4.209 125.465 121.223 0.055 0.000 2.381 26 L HA 0.944 5.284 4.340 -0.000 0.000 0.274 26 L C 0.156 177.066 176.870 0.067 0.000 0.988 26 L CA 0.014 54.908 54.840 0.090 0.000 0.824 26 L CB 2.124 44.255 42.059 0.120 0.000 1.263 26 L HN 1.028 nan 8.230 nan 0.000 0.410 27 T N 1.149 115.734 114.554 0.051 0.000 2.883 27 T HA 1.001 5.351 4.350 -0.000 0.000 0.301 27 T C -0.382 174.339 174.700 0.035 0.000 1.158 27 T CA -0.228 61.889 62.100 0.029 0.000 1.007 27 T CB 1.847 70.705 68.868 -0.017 0.000 1.186 27 T HN 1.002 nan 8.240 nan 0.000 0.499 28 G N 0.241 109.079 108.800 0.064 0.000 2.554 28 G HA2 0.641 4.601 3.960 -0.000 0.000 0.306 28 G HA3 0.641 4.601 3.960 -0.000 0.000 0.306 28 G C -2.389 172.582 174.900 0.120 0.000 1.320 28 G CA -0.808 44.354 45.100 0.104 0.000 0.800 28 G HN 0.843 nan 8.290 nan 0.000 0.481 29 D N -0.391 120.078 120.400 0.116 0.000 2.654 29 D HA 0.275 4.915 4.640 -0.000 0.000 0.231 29 D C -0.756 175.552 176.300 0.014 0.000 1.239 29 D CA -0.652 53.385 54.000 0.062 0.000 0.790 29 D CB 2.348 43.169 40.800 0.034 0.000 1.480 29 D HN 0.297 nan 8.370 nan 0.000 0.442 30 R N 1.438 121.926 120.500 -0.020 0.000 2.272 30 R HA 0.276 4.616 4.340 -0.000 0.000 0.334 30 R C -2.263 173.991 176.300 -0.076 0.000 1.117 30 R CA -1.426 54.640 56.100 -0.058 0.000 0.966 30 R CB 0.204 30.442 30.300 -0.102 0.000 1.049 30 R HN -0.025 nan 8.270 nan 0.000 0.477 31 P HA -0.042 nan 4.420 nan 0.000 0.248 31 P C -0.147 177.119 177.300 -0.056 0.000 1.254 31 P CA 0.731 63.781 63.100 -0.082 0.000 1.252 31 P CB 0.329 31.984 31.700 -0.074 0.000 1.465 32 T N 0.470 114.997 114.554 -0.044 0.000 3.044 32 T HA 0.447 4.797 4.350 -0.000 0.000 0.260 32 T C 0.644 175.367 174.700 0.039 0.000 1.019 32 T CA 0.252 62.370 62.100 0.029 0.000 0.921 32 T CB 0.363 69.265 68.868 0.056 0.000 1.053 32 T HN 0.505 nan 8.240 nan 0.000 0.533 33 G N 0.777 109.567 108.800 -0.017 0.000 2.353 33 G HA2 0.467 4.427 3.960 -0.000 0.000 0.308 33 G HA3 0.467 4.427 3.960 -0.000 0.000 0.308 33 G C -0.836 174.026 174.900 -0.062 0.000 1.418 33 G CA -0.595 44.495 45.100 -0.017 0.000 0.966 33 G HN 0.316 nan 8.290 nan 0.000 0.638 34 A N -0.735 122.055 122.820 -0.049 0.000 2.536 34 A HA 0.578 4.898 4.320 -0.000 0.000 0.234 34 A C 0.736 178.268 177.584 -0.086 0.000 1.076 34 A CA 1.040 53.032 52.037 -0.075 0.000 0.769 34 A CB -0.228 18.752 19.000 -0.032 0.000 1.020 34 A HN 1.997 nan 8.150 nan 0.000 0.508 35 L N 0.045 121.180 121.223 -0.148 0.000 2.365 35 L HA 0.742 5.082 4.340 -0.000 0.000 0.267 35 L C 0.528 177.401 176.870 0.006 0.000 1.033 35 L CA -0.707 53.996 54.840 -0.228 0.000 0.802 35 L CB 0.788 42.559 42.059 -0.479 0.000 1.267 35 L HN 0.832 nan 8.230 nan 0.000 0.457 36 H N -0.918 118.338 119.070 0.310 0.000 2.834 36 H HA 0.438 4.994 4.556 -0.000 0.000 0.369 36 H C 0.575 176.020 175.328 0.195 0.000 1.174 36 H CA -0.980 55.196 56.048 0.212 0.000 1.165 36 H CB 1.398 31.262 29.762 0.170 0.000 1.820 36 H HN 0.608 nan 8.280 nan 0.000 0.558 37 L N 0.751 122.150 121.223 0.295 0.000 2.186 37 L HA -0.312 4.028 4.340 -0.000 0.000 0.221 37 L C 2.528 179.562 176.870 0.274 0.000 1.087 37 L CA 2.126 57.117 54.840 0.252 0.000 0.794 37 L CB -0.984 41.114 42.059 0.065 0.000 0.893 37 L HN 0.963 nan 8.230 nan 0.000 0.442 38 G N -1.560 107.440 108.800 0.335 0.000 2.442 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 38 G C 1.300 176.145 174.900 -0.092 0.000 1.141 38 G CA 0.685 45.863 45.100 0.131 0.000 0.763 38 G HN 0.469 nan 8.290 nan 0.000 0.554 39 H N -0.371 118.669 119.070 -0.051 0.000 2.428 39 H HA 0.117 4.673 4.556 -0.000 0.000 0.296 39 H C 2.471 177.785 175.328 -0.024 0.000 1.062 39 H CA 0.725 56.722 56.048 -0.084 0.000 1.350 39 H CB -0.067 29.586 29.762 -0.181 0.000 1.403 39 H HN 0.246 nan 8.280 nan 0.000 0.533 40 L N 0.584 121.881 121.223 0.123 0.000 2.007 40 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 40 L C 2.672 179.522 176.870 -0.035 0.000 1.073 40 L CA 1.192 56.085 54.840 0.088 0.000 0.744 40 L CB -0.566 41.603 42.059 0.183 0.000 0.898 40 L HN 0.174 nan 8.230 nan 0.000 0.435 41 A N -0.425 122.358 122.820 -0.061 0.000 2.009 41 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 41 A C 1.917 179.358 177.584 -0.240 0.000 1.175 41 A CA 2.160 53.995 52.037 -0.336 0.000 0.651 41 A CB -1.034 17.854 19.000 -0.186 0.000 0.815 41 A HN 0.630 nan 8.150 nan 0.000 0.459 42 G N -1.791 106.939 108.800 -0.117 0.000 2.495 42 G HA2 0.207 4.167 3.960 -0.000 0.000 0.219 42 G HA3 0.207 4.167 3.960 -0.000 0.000 0.219 42 G C 1.720 176.589 174.900 -0.051 0.000 1.875 42 G CA 1.026 46.076 45.100 -0.083 0.000 0.757 42 G HN 0.740 nan 8.290 nan 0.000 0.682 43 S N 0.505 116.199 115.700 -0.010 0.000 2.371 43 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 43 S C 2.291 176.891 174.600 -0.000 0.000 1.029 43 S CA 1.071 59.274 58.200 0.006 0.000 0.978 43 S CB -0.438 62.786 63.200 0.041 0.000 0.833 43 S HN 0.114 nan 8.310 nan 0.000 0.466 44 L N 2.605 123.842 121.223 0.024 0.000 2.187 44 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 44 L C 2.687 179.551 176.870 -0.011 0.000 1.100 44 L CA 1.802 56.654 54.840 0.020 0.000 0.765 44 L CB -0.787 41.315 42.059 0.073 0.000 0.904 44 L HN 0.613 nan 8.230 nan 0.000 0.437 45 Q N -2.260 117.523 119.800 -0.028 0.000 2.204 45 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 45 Q C 1.928 177.903 176.000 -0.041 0.000 0.946 45 Q CA 1.228 57.008 55.803 -0.038 0.000 0.859 45 Q CB -0.757 27.943 28.738 -0.063 0.000 0.946 45 Q HN 0.625 nan 8.270 nan 0.000 0.474 46 N N 1.223 119.897 118.700 -0.044 0.000 2.069 46 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 46 N C 1.926 177.413 175.510 -0.037 0.000 1.031 46 N CA 1.238 54.265 53.050 -0.038 0.000 0.852 46 N CB 0.090 38.556 38.487 -0.034 0.000 1.018 46 N HN 0.207 nan 8.380 nan 0.000 0.423 47 R N 0.162 120.634 120.500 -0.046 0.000 2.127 47 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 47 R C 2.221 178.488 176.300 -0.056 0.000 1.134 47 R CA 1.051 57.114 56.100 -0.062 0.000 0.975 47 R CB -0.263 29.974 30.300 -0.106 0.000 0.865 47 R HN 0.172 nan 8.270 nan 0.000 0.447 48 V N 0.794 120.679 119.914 -0.047 0.000 2.490 48 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 48 V C 2.238 178.315 176.094 -0.029 0.000 1.061 48 V CA 1.648 63.926 62.300 -0.037 0.000 1.064 48 V CB -0.455 31.352 31.823 -0.026 0.000 0.670 48 V HN 0.152 nan 8.190 nan 0.000 0.461 49 R N 0.122 120.605 120.500 -0.029 0.000 2.052 49 R HA 0.089 4.429 4.340 -0.000 0.000 0.226 49 R C 2.161 178.449 176.300 -0.020 0.000 1.145 49 R CA 1.361 57.447 56.100 -0.023 0.000 0.952 49 R CB -0.849 29.436 30.300 -0.024 0.000 0.847 49 R HN 0.396 nan 8.270 nan 0.000 0.431 50 L N 0.739 121.949 121.223 -0.022 0.000 2.129 50 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 50 L C 2.505 179.367 176.870 -0.013 0.000 1.087 50 L CA 1.472 56.302 54.840 -0.016 0.000 0.757 50 L CB -0.559 41.489 42.059 -0.018 0.000 0.896 50 L HN 0.392 nan 8.230 nan 0.000 0.434 51 Q N 0.862 120.649 119.800 -0.022 0.000 1.991 51 Q HA -0.309 4.031 4.340 -0.000 0.000 0.213 51 Q C 1.681 177.677 176.000 -0.007 0.000 1.022 51 Q CA 2.820 58.611 55.803 -0.020 0.000 0.877 51 Q CB -0.060 28.662 28.738 -0.027 0.000 0.970 51 Q HN 0.666 nan 8.270 nan 0.000 0.414 52 D N -0.650 119.745 120.400 -0.008 0.000 2.224 52 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 52 D C 0.902 177.202 176.300 0.000 0.000 0.965 52 D CA 1.217 55.216 54.000 -0.003 0.000 0.852 52 D CB -0.410 40.388 40.800 -0.004 0.000 0.947 52 D HN 0.533 nan 8.370 nan 0.000 0.494 53 E N -0.046 120.153 120.200 -0.001 0.000 2.502 53 E HA 0.391 4.741 4.350 -0.000 0.000 0.194 53 E C 0.455 177.058 176.600 0.004 0.000 1.062 53 E CA 0.241 56.641 56.400 0.000 0.000 0.867 53 E CB 0.296 29.994 29.700 -0.003 0.000 0.888 53 E HN 0.372 nan 8.360 nan 0.000 0.510 54 A N 0.839 123.664 122.820 0.009 0.000 2.467 54 A HA 0.285 4.605 4.320 -0.000 0.000 0.301 54 A C -1.449 176.154 177.584 0.032 0.000 1.126 54 A CA -0.803 51.244 52.037 0.017 0.000 0.632 54 A CB 0.865 19.873 19.000 0.015 0.000 1.331 54 A HN 0.017 nan 8.150 nan 0.000 0.482 55 E N 0.998 121.228 120.200 0.051 0.000 2.044 55 E HA 0.342 4.692 4.350 -0.000 0.000 0.282 55 E C -1.029 175.657 176.600 0.144 0.000 1.031 55 E CA -0.221 56.239 56.400 0.099 0.000 0.824 55 E CB 0.949 30.722 29.700 0.122 0.000 1.076 55 E HN 0.449 nan 8.360 nan 0.000 0.395 56 L N 4.559 125.845 121.223 0.105 0.000 2.326 56 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 56 L C -1.006 175.928 176.870 0.106 0.000 1.092 56 L CA -0.250 54.640 54.840 0.083 0.000 0.810 56 L CB 0.437 42.488 42.059 -0.013 0.000 1.153 56 L HN 0.535 nan 8.230 nan 0.000 0.439 57 F N 3.675 123.549 119.950 -0.127 0.000 2.518 57 F HA 0.388 4.915 4.527 -0.000 0.000 0.323 57 F C -0.352 175.338 175.800 -0.183 0.000 1.129 57 F CA -0.591 57.292 58.000 -0.196 0.000 0.920 57 F CB 2.140 40.989 39.000 -0.252 0.000 1.160 57 F HN 0.090 nan 8.300 nan 0.000 0.440 58 V N 6.836 126.639 119.914 -0.185 0.000 2.409 58 V HA 0.500 4.620 4.120 -0.000 0.000 0.290 58 V C -1.326 174.716 176.094 -0.087 0.000 1.017 58 V CA -0.679 61.537 62.300 -0.140 0.000 0.841 58 V CB 1.478 33.119 31.823 -0.304 0.000 1.003 58 V HN 0.602 nan 8.190 nan 0.000 0.426 59 L N 6.843 128.072 121.223 0.010 0.000 2.312 59 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 59 L C -0.236 176.689 176.870 0.091 0.000 1.070 59 L CA 0.182 55.056 54.840 0.056 0.000 0.805 59 L CB 1.371 43.529 42.059 0.165 0.000 1.174 59 L HN 0.660 nan 8.230 nan 0.000 0.434 60 L N 6.583 127.844 121.223 0.064 0.000 2.512 60 L HA 0.326 4.666 4.340 -0.000 0.000 0.247 60 L C 0.985 177.876 176.870 0.035 0.000 1.204 60 L CA -0.580 54.287 54.840 0.045 0.000 1.153 60 L CB 0.336 42.393 42.059 -0.003 0.000 1.415 60 L HN 0.931 nan 8.230 nan 0.000 0.406 61 A N 0.494 123.344 122.820 0.051 0.000 3.607 61 A HA -0.218 4.102 4.320 -0.000 0.000 0.277 61 A C 1.587 179.178 177.584 0.011 0.000 2.232 61 A CA 0.497 52.559 52.037 0.041 0.000 1.491 61 A CB -0.614 18.406 19.000 0.034 0.000 0.720 61 A HN 0.684 nan 8.150 nan 0.000 0.551 62 D N 0.254 120.664 120.400 0.016 0.000 2.106 62 D HA -0.190 4.450 4.640 -0.000 0.000 0.191 62 D C 2.046 178.352 176.300 0.010 0.000 0.997 62 D CA 2.131 56.135 54.000 0.006 0.000 0.834 62 D CB -0.037 40.770 40.800 0.012 0.000 0.956 62 D HN 0.591 nan 8.370 nan 0.000 0.448 63 V N -0.295 119.631 119.914 0.020 0.000 2.488 63 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 63 V C 2.219 178.329 176.094 0.027 0.000 1.046 63 V CA 1.878 64.194 62.300 0.027 0.000 1.053 63 V CB -0.422 31.415 31.823 0.023 0.000 0.679 63 V HN 0.212 nan 8.190 nan 0.000 0.458 64 Q N 0.264 120.073 119.800 0.014 0.000 2.135 64 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 64 Q C 2.220 178.191 176.000 -0.048 0.000 0.981 64 Q CA 2.239 58.035 55.803 -0.012 0.000 0.856 64 Q CB -0.394 28.331 28.738 -0.021 0.000 0.902 64 Q HN 0.803 nan 8.270 nan 0.000 0.425 65 A N 0.326 123.110 122.820 -0.060 0.000 2.015 65 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 65 A C 1.929 179.455 177.584 -0.097 0.000 1.163 65 A CA 0.810 52.769 52.037 -0.131 0.000 0.646 65 A CB -0.377 18.546 19.000 -0.129 0.000 0.806 65 A HN 0.416 nan 8.150 nan 0.000 0.448 66 L N -0.170 121.068 121.223 0.026 0.000 2.240 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 66 L C 2.877 179.904 176.870 0.262 0.000 1.106 66 L CA 1.407 56.327 54.840 0.133 0.000 0.793 66 L CB -0.751 41.390 42.059 0.137 0.000 0.927 66 L HN 0.629 nan 8.230 nan 0.000 0.446 67 T N -3.810 110.878 114.554 0.223 0.000 2.822 67 T HA -0.259 4.091 4.350 -0.000 0.000 0.270 67 T C 1.402 176.389 174.700 0.479 0.000 1.064 67 T CA 1.945 64.247 62.100 0.336 0.000 1.131 67 T CB -0.187 68.860 68.868 0.298 0.000 0.858 67 T HN 0.248 nan 8.240 nan 0.000 0.483 68 D N 0.368 120.969 120.400 0.335 0.000 2.379 68 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 68 D C 1.316 177.798 176.300 0.305 0.000 1.006 68 D CA 0.314 54.490 54.000 0.294 0.000 0.893 68 D CB 0.150 41.068 40.800 0.197 0.000 1.019 68 D HN 0.700 nan 8.370 nan 0.000 0.503 69 H N -0.503 118.549 119.070 -0.029 0.000 2.469 69 H HA 0.145 4.701 4.556 0.000 0.000 0.286 69 H C 0.738 175.945 175.328 -0.201 0.000 1.106 69 H CA -0.296 55.646 56.048 -0.178 0.000 1.055 69 H CB 0.080 29.793 29.762 -0.081 0.000 1.618 69 H HN 0.185 nan 8.280 nan 0.000 0.559 70 F N 1.760 121.792 119.950 0.136 0.000 2.184 70 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 70 F C 1.938 177.773 175.800 0.058 0.000 1.076 70 F CA 1.148 59.195 58.000 0.078 0.000 1.295 70 F CB -0.331 38.703 39.000 0.058 0.000 1.026 70 F HN 0.151 nan 8.300 nan 0.000 0.494 71 D N 0.587 120.676 120.400 -0.518 0.000 2.349 71 D HA -0.073 4.566 4.640 -0.000 0.000 0.224 71 D C 0.564 176.781 176.300 -0.138 0.000 1.029 71 D CA 0.240 54.091 54.000 -0.249 0.000 0.879 71 D CB -0.347 40.203 40.800 -0.418 0.000 0.906 71 D HN 0.418 nan 8.370 nan 0.000 0.528 72 R N 0.831 121.262 120.500 -0.115 0.000 2.795 72 R HA 0.246 4.586 4.340 -0.000 0.000 0.320 72 R C -1.791 174.509 176.300 -0.001 0.000 1.223 72 R CA -1.197 54.863 56.100 -0.066 0.000 1.305 72 R CB 1.154 31.382 30.300 -0.120 0.000 1.318 72 R HN 0.015 nan 8.270 nan 0.000 0.636 73 P HA -0.296 nan 4.420 nan 0.000 0.207 73 P C 0.700 178.017 177.300 0.028 0.000 1.115 73 P CA 1.478 64.601 63.100 0.039 0.000 0.956 73 P CB 0.335 32.060 31.700 0.042 0.000 0.774 74 E N -0.726 119.484 120.200 0.017 0.000 2.339 74 E HA -0.248 4.102 4.350 -0.000 0.000 0.201 74 E C 2.328 178.934 176.600 0.010 0.000 1.015 74 E CA 0.805 57.212 56.400 0.011 0.000 0.841 74 E CB -0.287 29.417 29.700 0.006 0.000 0.754 74 E HN 0.424 nan 8.360 nan 0.000 0.508 75 Q N 0.055 119.864 119.800 0.015 0.000 2.083 75 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 75 Q C 2.240 178.257 176.000 0.029 0.000 0.969 75 Q CA 1.095 56.910 55.803 0.019 0.000 0.838 75 Q CB 0.092 28.844 28.738 0.023 0.000 0.900 75 Q HN 0.274 nan 8.270 nan 0.000 0.436 76 V N 0.757 120.696 119.914 0.041 0.000 2.307 76 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 76 V C 2.505 178.602 176.094 0.004 0.000 1.045 76 V CA 2.198 64.514 62.300 0.027 0.000 1.024 76 V CB -0.481 31.361 31.823 0.032 0.000 0.651 76 V HN 0.427 nan 8.190 nan 0.000 0.449 77 R N -0.183 120.322 120.500 0.008 0.000 2.154 77 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 77 R C 2.325 178.619 176.300 -0.010 0.000 1.121 77 R CA 2.571 58.671 56.100 -0.000 0.000 0.915 77 R CB -0.479 29.824 30.300 0.004 0.000 0.856 77 R HN 0.555 nan 8.270 nan 0.000 0.431 78 E N 0.336 120.531 120.200 -0.008 0.000 2.110 78 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 78 E C 1.689 178.272 176.600 -0.028 0.000 0.988 78 E CA 1.534 57.925 56.400 -0.015 0.000 0.804 78 E CB -0.423 29.271 29.700 -0.010 0.000 0.745 78 E HN 0.569 nan 8.360 nan 0.000 0.458 79 N N 0.211 118.893 118.700 -0.029 0.000 2.520 79 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 79 N C 1.792 177.255 175.510 -0.079 0.000 1.068 79 N CA 0.204 53.223 53.050 -0.051 0.000 0.911 79 N CB 0.185 38.648 38.487 -0.040 0.000 0.961 79 N HN -0.086 nan 8.380 nan 0.000 0.446 80 V N 1.019 120.896 119.914 -0.062 0.000 2.214 80 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 80 V C 2.105 178.143 176.094 -0.093 0.000 1.047 80 V CA 1.540 63.796 62.300 -0.074 0.000 0.998 80 V CB -0.440 31.355 31.823 -0.047 0.000 0.633 80 V HN 0.280 nan 8.190 nan 0.000 0.446 81 L N 0.054 121.238 121.223 -0.065 0.000 2.191 81 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 81 L C 2.403 179.225 176.870 -0.080 0.000 1.103 81 L CA 2.059 56.865 54.840 -0.057 0.000 0.769 81 L CB -1.204 40.837 42.059 -0.030 0.000 0.908 81 L HN 0.328 nan 8.230 nan 0.000 0.438 82 A N -1.501 121.266 122.820 -0.088 0.000 1.873 82 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 82 A C 2.316 179.803 177.584 -0.163 0.000 1.186 82 A CA 1.805 53.783 52.037 -0.097 0.000 0.616 82 A CB -0.813 18.142 19.000 -0.076 0.000 0.823 82 A HN 0.196 nan 8.150 nan 0.000 0.442 83 V N -0.084 119.692 119.914 -0.230 0.000 2.427 83 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 83 V C 3.023 178.764 176.094 -0.589 0.000 1.051 83 V CA 1.631 63.687 62.300 -0.407 0.000 1.048 83 V CB -1.210 30.343 31.823 -0.449 0.000 0.666 83 V HN 0.619 nan 8.190 nan 0.000 0.456 84 A N -0.043 122.546 122.820 -0.386 0.000 1.859 84 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 84 A C 2.277 179.760 177.584 -0.169 0.000 1.198 84 A CA 2.331 54.255 52.037 -0.189 0.000 0.629 84 A CB -0.798 18.224 19.000 0.037 0.000 0.830 84 A HN 0.455 nan 8.150 nan 0.000 0.446 85 L N -0.414 120.710 121.223 -0.165 0.000 1.991 85 L HA -0.312 4.028 4.340 -0.000 0.000 0.221 85 L C 2.062 178.850 176.870 -0.137 0.000 1.079 85 L CA 2.348 57.093 54.840 -0.159 0.000 0.778 85 L CB -0.635 41.365 42.059 -0.097 0.000 0.893 85 L HN 0.452 nan 8.230 nan 0.000 0.437 86 D N -1.414 118.896 120.400 -0.149 0.000 2.311 86 D HA -0.223 4.417 4.640 -0.000 0.000 0.212 86 D C 1.888 178.200 176.300 0.020 0.000 0.972 86 D CA 1.361 55.307 54.000 -0.090 0.000 0.887 86 D CB -0.048 40.670 40.800 -0.137 0.000 0.915 86 D HN 0.567 nan 8.370 nan 0.000 0.497 87 Y N 0.253 120.507 120.300 -0.078 0.000 2.231 87 Y HA -0.005 4.546 4.550 0.000 0.000 0.294 87 Y C 2.586 178.391 175.900 -0.159 0.000 1.120 87 Y CA -0.045 58.010 58.100 -0.074 0.000 1.141 87 Y CB 0.055 38.518 38.460 0.006 0.000 1.022 87 Y HN -0.136 nan 8.280 nan 0.000 0.523 88 L N -0.280 120.870 121.223 -0.123 0.000 2.046 88 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 88 L C 2.753 179.568 176.870 -0.092 0.000 1.077 88 L CA 1.042 55.692 54.840 -0.316 0.000 0.747 88 L CB -0.745 40.825 42.059 -0.814 0.000 0.896 88 L HN 0.198 nan 8.230 nan 0.000 0.432 89 A N 0.043 122.838 122.820 -0.042 0.000 1.972 89 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 89 A C 2.348 179.953 177.584 0.035 0.000 1.169 89 A CA 1.684 53.738 52.037 0.027 0.000 0.635 89 A CB -0.543 18.471 19.000 0.023 0.000 0.810 89 A HN 0.405 nan 8.150 nan 0.000 0.446 90 A N -2.404 120.437 122.820 0.035 0.000 2.251 90 A HA 0.438 4.758 4.320 -0.000 0.000 0.209 90 A C 1.654 179.251 177.584 0.021 0.000 1.187 90 A CA 1.277 53.339 52.037 0.042 0.000 0.823 90 A CB -0.504 18.534 19.000 0.063 0.000 0.846 90 A HN 1.724 nan 8.150 nan 0.000 0.486 91 G N -1.870 106.932 108.800 0.005 0.000 2.336 91 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.194 91 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.194 91 G C -0.170 174.708 174.900 -0.037 0.000 0.999 91 G CA -0.215 44.879 45.100 -0.009 0.000 0.669 91 G HN 0.244 nan 8.290 nan 0.000 0.482 92 L N 2.931 124.117 121.223 -0.062 0.000 2.530 92 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 92 L C 0.958 177.741 176.870 -0.145 0.000 1.141 92 L CA 0.821 55.605 54.840 -0.093 0.000 0.905 92 L CB -0.545 41.452 42.059 -0.103 0.000 1.202 92 L HN 0.446 nan 8.230 nan 0.000 0.473 93 D N 5.176 125.523 120.400 -0.088 0.000 2.350 93 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 93 D C -1.664 174.590 176.300 -0.077 0.000 1.119 93 D CA -1.350 52.601 54.000 -0.082 0.000 0.886 93 D CB 0.504 41.286 40.800 -0.029 0.000 1.195 93 D HN 0.509 nan 8.370 nan 0.000 0.437 94 P HA -0.126 nan 4.420 nan 0.000 0.223 94 P C 1.076 178.441 177.300 0.108 0.000 1.144 94 P CA 1.014 64.141 63.100 0.045 0.000 0.783 94 P CB 0.298 32.016 31.700 0.029 0.000 0.771 95 Q N -1.082 118.744 119.800 0.043 0.000 2.424 95 Q HA 0.060 4.400 4.340 -0.000 0.000 0.204 95 Q C 1.403 177.415 176.000 0.020 0.000 0.933 95 Q CA 0.768 56.590 55.803 0.032 0.000 0.929 95 Q CB 0.059 28.808 28.738 0.019 0.000 1.037 95 Q HN 0.315 nan 8.270 nan 0.000 0.511 96 K N -0.521 119.889 120.400 0.017 0.000 2.412 96 K HA 0.178 4.498 4.320 -0.000 0.000 0.202 96 K C 0.029 176.625 176.600 -0.007 0.000 1.102 96 K CA 0.286 56.575 56.287 0.004 0.000 1.027 96 K CB 1.396 33.894 32.500 -0.002 0.000 0.931 96 K HN -0.080 nan 8.250 nan 0.000 0.557 97 T N 0.727 115.288 114.554 0.011 0.000 2.912 97 T HA 0.278 4.628 4.350 -0.000 0.000 0.288 97 T C -0.441 174.186 174.700 -0.121 0.000 1.030 97 T CA -0.448 61.633 62.100 -0.032 0.000 1.020 97 T CB 2.103 70.988 68.868 0.027 0.000 1.056 97 T HN -0.209 nan 8.240 nan 0.000 0.480 98 T N 1.722 116.040 114.554 -0.394 0.000 2.963 98 T HA 0.276 4.626 4.350 -0.000 0.000 0.343 98 T C -0.071 174.214 174.700 -0.691 0.000 1.146 98 T CA -0.434 61.247 62.100 -0.698 0.000 1.016 98 T CB -0.140 67.841 68.868 -1.478 0.000 1.046 98 T HN 0.760 nan 8.240 nan 0.000 0.496 99 C N 5.373 124.278 119.300 -0.658 0.000 2.566 99 C HA 0.618 5.078 4.460 -0.000 0.000 0.393 99 C C 0.137 174.837 174.990 -0.482 0.000 1.309 99 C CA -0.167 58.473 59.018 -0.629 0.000 1.801 99 C CB -1.539 25.468 27.740 -1.221 0.000 2.493 99 C HN 0.664 nan 8.230 nan 0.000 0.575 100 V N 7.300 127.023 119.914 -0.317 0.000 2.540 100 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 100 V C -0.132 175.913 176.094 -0.083 0.000 1.035 100 V CA -0.580 61.594 62.300 -0.210 0.000 0.873 100 V CB 1.746 33.430 31.823 -0.232 0.000 0.992 100 V HN 0.646 nan 8.190 nan 0.000 0.428 101 V N 4.730 124.610 119.914 -0.057 0.000 2.339 101 V HA 0.093 4.213 4.120 -0.000 0.000 0.261 101 V C 1.402 177.517 176.094 0.035 0.000 1.058 101 V CA 0.294 62.583 62.300 -0.019 0.000 0.897 101 V CB 0.632 32.434 31.823 -0.035 0.000 1.052 101 V HN 1.074 nan 8.190 nan 0.000 0.480 102 Q N 3.493 123.332 119.800 0.064 0.000 2.103 102 Q HA -0.298 4.042 4.340 -0.000 0.000 0.213 102 Q C 2.236 178.270 176.000 0.057 0.000 1.008 102 Q CA 2.704 58.563 55.803 0.093 0.000 0.879 102 Q CB -0.126 28.659 28.738 0.077 0.000 0.946 102 Q HN 0.754 nan 8.270 nan 0.000 0.413 103 S N -1.033 114.686 115.700 0.032 0.000 2.419 103 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 103 S C 1.705 176.315 174.600 0.017 0.000 1.016 103 S CA 0.982 59.193 58.200 0.019 0.000 0.974 103 S CB -0.311 62.897 63.200 0.014 0.000 0.786 103 S HN 0.562 nan 8.310 nan 0.000 0.492 104 A N 0.113 122.946 122.820 0.021 0.000 2.168 104 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 104 A C 1.013 178.615 177.584 0.030 0.000 1.152 104 A CA 0.705 52.752 52.037 0.018 0.000 0.716 104 A CB -0.109 18.896 19.000 0.008 0.000 0.794 104 A HN 0.511 nan 8.150 nan 0.000 0.465 105 V N 1.617 121.558 119.914 0.046 0.000 2.276 105 V HA 0.279 4.399 4.120 -0.000 0.000 0.268 105 V C -1.727 174.368 176.094 0.002 0.000 1.032 105 V CA -1.694 60.635 62.300 0.049 0.000 0.810 105 V CB 1.496 33.398 31.823 0.130 0.000 1.060 105 V HN 0.240 nan 8.190 nan 0.000 0.446 106 P HA -0.181 nan 4.420 nan 0.000 0.218 106 P C 1.046 178.300 177.300 -0.077 0.000 1.148 106 P CA 1.304 64.380 63.100 -0.041 0.000 0.822 106 P CB 0.558 32.241 31.700 -0.029 0.000 0.784 107 E N 0.000 120.154 120.200 -0.076 0.000 2.273 107 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 107 E C 2.142 178.633 176.600 -0.181 0.000 1.002 107 E CA 0.793 57.124 56.400 -0.114 0.000 0.828 107 E CB -0.971 28.671 29.700 -0.097 0.000 0.747 107 E HN 0.321 nan 8.360 nan 0.000 0.491 108 L N -0.148 120.968 121.223 -0.180 0.000 2.046 108 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 108 L C 2.417 179.164 176.870 -0.205 0.000 1.077 108 L CA 1.170 55.874 54.840 -0.228 0.000 0.747 108 L CB -0.605 41.349 42.059 -0.175 0.000 0.896 108 L HN 0.198 nan 8.230 nan 0.000 0.432 109 A N -0.024 122.702 122.820 -0.158 0.000 1.873 109 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 109 A C 2.264 179.700 177.584 -0.245 0.000 1.186 109 A CA 1.753 53.694 52.037 -0.159 0.000 0.616 109 A CB -0.561 18.373 19.000 -0.111 0.000 0.823 109 A HN 0.471 nan 8.150 nan 0.000 0.442 110 E N -0.657 119.386 120.200 -0.262 0.000 2.097 110 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 110 E C 1.857 178.097 176.600 -0.600 0.000 1.000 110 E CA 1.541 57.698 56.400 -0.404 0.000 0.804 110 E CB -0.206 29.349 29.700 -0.242 0.000 0.740 110 E HN 0.418 nan 8.360 nan 0.000 0.454 111 L N 0.902 121.884 121.223 -0.402 0.000 2.093 111 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 111 L C 2.638 179.183 176.870 -0.541 0.000 1.085 111 L CA 2.408 56.970 54.840 -0.463 0.000 0.755 111 L CB -0.908 40.824 42.059 -0.544 0.000 0.904 111 L HN 0.378 nan 8.230 nan 0.000 0.435 112 T N -3.992 110.341 114.554 -0.367 0.000 2.788 112 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 112 T C 1.975 176.601 174.700 -0.124 0.000 1.044 112 T CA 1.586 63.575 62.100 -0.184 0.000 1.139 112 T CB -1.220 67.584 68.868 -0.106 0.000 0.867 112 T HN 0.172 nan 8.240 nan 0.000 0.454 113 V N 0.343 120.107 119.914 -0.251 0.000 2.343 113 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 113 V C 2.249 178.304 176.094 -0.064 0.000 1.051 113 V CA 1.513 63.693 62.300 -0.200 0.000 1.036 113 V CB -0.820 30.808 31.823 -0.326 0.000 0.654 113 V HN 0.725 nan 8.190 nan 0.000 0.451 114 Y N -1.210 119.094 120.300 0.008 0.000 2.145 114 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 114 Y C 2.396 178.474 175.900 0.296 0.000 1.145 114 Y CA 1.635 59.801 58.100 0.110 0.000 1.148 114 Y CB -0.485 38.015 38.460 0.066 0.000 0.981 114 Y HN 0.257 nan 8.280 nan 0.000 0.507 115 F N 0.080 120.170 119.950 0.235 0.000 2.333 115 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 115 F C 1.963 177.817 175.800 0.090 0.000 1.083 115 F CA 0.753 58.847 58.000 0.158 0.000 1.395 115 F CB -1.133 37.905 39.000 0.064 0.000 1.056 115 F HN 0.113 nan 8.300 nan 0.000 0.529 116 L N -0.632 120.743 121.223 0.254 0.000 2.265 116 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 116 L C 1.391 178.337 176.870 0.127 0.000 1.117 116 L CA 1.232 56.153 54.840 0.136 0.000 0.782 116 L CB -0.681 41.431 42.059 0.088 0.000 0.914 116 L HN 0.178 nan 8.230 nan 0.000 0.441 117 N N -0.571 118.234 118.700 0.173 0.000 2.373 117 N HA 0.039 4.779 4.740 -0.000 0.000 0.181 117 N C 1.385 176.962 175.510 0.112 0.000 1.082 117 N CA 0.157 53.290 53.050 0.139 0.000 0.885 117 N CB 0.270 38.857 38.487 0.167 0.000 0.977 117 N HN 0.267 nan 8.380 nan 0.000 0.462 118 L N 0.357 121.656 121.223 0.127 0.000 2.591 118 L HA 0.260 4.600 4.340 -0.000 0.000 0.228 118 L C 0.212 177.087 176.870 0.009 0.000 1.133 118 L CA 0.018 54.893 54.840 0.059 0.000 0.880 118 L CB 0.063 42.159 42.059 0.062 0.000 1.033 118 L HN 0.029 nan 8.230 nan 0.000 0.450 119 V N -0.885 119.040 119.914 0.017 0.000 3.159 119 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 119 V C -0.525 175.584 176.094 0.027 0.000 1.190 119 V CA -0.359 61.940 62.300 -0.001 0.000 1.037 119 V CB 2.666 34.441 31.823 -0.081 0.000 1.060 119 V HN 0.251 nan 8.190 nan 0.000 0.437 120 T N 0.923 115.507 114.554 0.050 0.000 2.918 120 T HA 0.498 4.848 4.350 -0.000 0.000 0.286 120 T C 0.833 175.579 174.700 0.077 0.000 1.026 120 T CA -0.083 62.057 62.100 0.068 0.000 1.031 120 T CB 1.523 70.437 68.868 0.076 0.000 1.046 120 T HN 0.565 nan 8.240 nan 0.000 0.479 121 V N 1.748 121.735 119.914 0.123 0.000 2.568 121 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 121 V C 2.836 179.067 176.094 0.229 0.000 1.072 121 V CA 2.197 64.638 62.300 0.235 0.000 1.084 121 V CB -0.984 31.005 31.823 0.276 0.000 0.676 121 V HN 1.079 nan 8.190 nan 0.000 0.469 122 S N -0.298 115.492 115.700 0.150 0.000 2.349 122 S HA -0.296 4.174 4.470 -0.000 0.000 0.216 122 S C 2.046 176.735 174.600 0.149 0.000 1.033 122 S CA 1.868 60.146 58.200 0.129 0.000 1.021 122 S CB -0.595 62.653 63.200 0.079 0.000 0.968 122 S HN 0.773 nan 8.310 nan 0.000 0.426 123 H N -0.689 118.384 119.070 0.005 0.000 2.518 123 H HA -0.054 4.502 4.556 -0.000 0.000 0.294 123 H C 1.727 177.017 175.328 -0.063 0.000 1.083 123 H CA 1.010 57.040 56.048 -0.029 0.000 1.264 123 H CB 0.065 29.799 29.762 -0.047 0.000 1.370 123 H HN 0.264 nan 8.280 nan 0.000 0.560 124 L N -0.079 121.156 121.223 0.019 0.000 2.168 124 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 124 L C 2.409 179.244 176.870 -0.059 0.000 1.078 124 L CA 1.252 55.962 54.840 -0.217 0.000 0.780 124 L CB -0.370 41.398 42.059 -0.485 0.000 0.939 124 L HN 0.061 nan 8.230 nan 0.000 0.451 125 R N -1.103 119.545 120.500 0.247 0.000 2.235 125 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 125 R C 1.810 178.238 176.300 0.214 0.000 1.059 125 R CA 0.731 57.071 56.100 0.399 0.000 0.997 125 R CB 0.076 30.569 30.300 0.321 0.000 0.884 125 R HN 0.384 nan 8.270 nan 0.000 0.462 126 Q N -0.239 119.649 119.800 0.146 0.000 2.319 126 Q HA 0.069 4.409 4.340 -0.000 0.000 0.202 126 Q C -0.445 175.608 176.000 0.088 0.000 0.896 126 Q CA -0.299 55.572 55.803 0.113 0.000 0.942 126 Q CB 0.389 29.192 28.738 0.108 0.000 1.083 126 Q HN 0.159 nan 8.270 nan 0.000 0.510 127 N N 1.560 120.292 118.700 0.052 0.000 2.483 127 N HA -0.020 4.720 4.740 -0.000 0.000 0.264 127 N C -1.727 173.804 175.510 0.034 0.000 1.197 127 N CA -1.012 52.038 53.050 0.001 0.000 0.927 127 N CB 1.222 39.649 38.487 -0.099 0.000 1.065 127 N HN 0.052 nan 8.380 nan 0.000 0.461 128 P HA -0.105 nan 4.420 nan 0.000 0.215 128 P C 1.025 178.357 177.300 0.054 0.000 1.157 128 P CA 1.549 64.674 63.100 0.043 0.000 0.863 128 P CB 0.156 31.875 31.700 0.032 0.000 0.787 129 T N 0.745 115.323 114.554 0.039 0.000 2.639 129 T HA -0.102 4.248 4.350 -0.000 0.000 0.261 129 T C 1.998 176.767 174.700 0.116 0.000 1.053 129 T CA 1.262 63.402 62.100 0.067 0.000 1.158 129 T CB -1.298 67.596 68.868 0.044 0.000 0.863 129 T HN -0.140 nan 8.240 nan 0.000 0.413 130 V N 1.941 121.903 119.914 0.080 0.000 2.278 130 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 130 V C 2.572 178.828 176.094 0.270 0.000 1.062 130 V CA 2.442 64.840 62.300 0.164 0.000 1.038 130 V CB -0.531 31.289 31.823 -0.005 0.000 0.646 130 V HN 0.489 nan 8.190 nan 0.000 0.447 131 K N -0.562 119.957 120.400 0.199 0.000 2.103 131 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 131 K C 2.037 178.744 176.600 0.178 0.000 1.048 131 K CA 1.654 58.063 56.287 0.204 0.000 0.930 131 K CB -0.366 32.224 32.500 0.150 0.000 0.716 131 K HN 0.566 nan 8.250 nan 0.000 0.444 132 A N 1.143 124.054 122.820 0.151 0.000 1.929 132 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 132 A C 1.709 179.374 177.584 0.135 0.000 1.176 132 A CA 1.380 53.489 52.037 0.120 0.000 0.628 132 A CB -0.291 18.768 19.000 0.099 0.000 0.816 132 A HN 0.466 nan 8.150 nan 0.000 0.444 133 E N -0.248 120.077 120.200 0.208 0.000 2.208 133 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 133 E C 1.732 178.432 176.600 0.167 0.000 0.988 133 E CA 0.698 57.237 56.400 0.233 0.000 0.828 133 E CB -0.190 29.762 29.700 0.421 0.000 0.763 133 E HN 0.676 nan 8.360 nan 0.000 0.478 134 I N 1.142 121.866 120.570 0.257 0.000 2.202 134 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 134 I C 2.521 178.645 176.117 0.012 0.000 1.091 134 I CA 0.978 62.409 61.300 0.218 0.000 1.368 134 I CB -0.283 37.940 38.000 0.371 0.000 1.058 134 I HN 0.095 nan 8.210 nan 0.000 0.410 135 A N 0.113 122.963 122.820 0.050 0.000 1.930 135 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 135 A C 2.193 179.751 177.584 -0.044 0.000 1.175 135 A CA 1.401 53.447 52.037 0.014 0.000 0.627 135 A CB -0.607 18.418 19.000 0.041 0.000 0.815 135 A HN 0.501 nan 8.150 nan 0.000 0.443 136 Q N -0.404 119.367 119.800 -0.048 0.000 2.491 136 Q HA 0.025 4.365 4.340 -0.000 0.000 0.214 136 Q C 0.676 176.584 176.000 -0.153 0.000 0.970 136 Q CA 0.982 56.746 55.803 -0.065 0.000 0.960 136 Q CB -0.088 28.638 28.738 -0.019 0.000 0.996 136 Q HN 0.605 nan 8.270 nan 0.000 0.524 137 K N -1.670 118.563 120.400 -0.280 0.000 2.554 137 K HA 0.187 4.507 4.320 -0.000 0.000 0.211 137 K C 0.242 176.585 176.600 -0.427 0.000 1.226 137 K CA 0.260 56.260 56.287 -0.479 0.000 1.025 137 K CB 1.217 33.149 32.500 -0.947 0.000 1.021 137 K HN 0.191 nan 8.250 nan 0.000 0.600 138 G N 2.099 110.764 108.800 -0.225 0.000 2.393 138 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.299 138 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.299 138 G C 0.177 175.094 174.900 0.028 0.000 0.990 138 G CA 0.504 45.559 45.100 -0.075 0.000 1.118 138 G HN 0.263 nan 8.290 nan 0.000 0.513 139 Y N 0.025 120.325 120.300 -0.000 0.000 2.365 139 Y HA 0.304 4.854 4.550 -0.000 0.000 0.293 139 Y C 2.464 178.368 175.900 0.007 0.000 1.119 139 Y CA 0.929 59.029 58.100 0.000 0.000 1.203 139 Y CB -0.544 37.918 38.460 0.003 0.000 1.026 139 Y HN 1.146 nan 8.280 nan 0.000 0.549 140 G N 0.946 109.852 108.800 0.177 0.000 2.527 140 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.268 140 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.268 140 G C 1.132 176.083 174.900 0.085 0.000 1.175 140 G CA 0.459 45.619 45.100 0.099 0.000 0.962 140 G HN 0.419 nan 8.290 nan 0.000 0.560 141 E N 0.685 120.907 120.200 0.037 0.000 2.299 141 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 141 E C 1.715 178.293 176.600 -0.037 0.000 0.998 141 E CA 0.786 57.181 56.400 -0.008 0.000 0.851 141 E CB -0.042 29.645 29.700 -0.022 0.000 0.795 141 E HN 0.733 nan 8.360 nan 0.000 0.492 142 R N 1.689 122.183 120.500 -0.010 0.000 4.576 142 R HA 0.210 4.550 4.340 -0.000 0.000 0.185 142 R C -0.556 175.688 176.300 -0.094 0.000 1.837 142 R CA -0.225 55.849 56.100 -0.043 0.000 1.520 142 R CB -0.281 30.011 30.300 -0.014 0.000 1.403 142 R HN -0.135 nan 8.270 nan 0.000 0.831 143 V N 1.525 121.361 119.914 -0.130 0.000 2.785 143 V HA 0.327 4.447 4.120 -0.000 0.000 0.300 143 V C -1.837 174.100 176.094 -0.262 0.000 1.062 143 V CA -2.239 59.904 62.300 -0.262 0.000 1.029 143 V CB 1.247 33.057 31.823 -0.022 0.000 1.024 143 V HN 0.443 nan 8.190 nan 0.000 0.477 144 P HA 0.263 nan 4.420 nan 0.000 0.276 144 P C 0.518 177.852 177.300 0.057 0.000 1.253 144 P CA -0.021 62.983 63.100 -0.159 0.000 0.766 144 P CB 1.071 32.682 31.700 -0.149 0.000 0.845 145 A N 4.613 127.452 122.820 0.031 0.000 1.884 145 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 145 A C 2.331 180.036 177.584 0.201 0.000 1.197 145 A CA 2.417 54.536 52.037 0.137 0.000 0.637 145 A CB -1.842 17.196 19.000 0.063 0.000 0.827 145 A HN 0.602 nan 8.150 nan 0.000 0.450 146 G N -1.885 106.990 108.800 0.125 0.000 2.442 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 146 G C 1.448 176.485 174.900 0.228 0.000 1.141 146 G CA 1.237 46.419 45.100 0.137 0.000 0.763 146 G HN 0.494 nan 8.290 nan 0.000 0.554 147 F N 0.308 120.349 119.950 0.152 0.000 2.128 147 F HA 0.166 4.693 4.527 0.000 0.000 0.295 147 F C 2.172 178.179 175.800 0.345 0.000 1.100 147 F CA 0.939 59.084 58.000 0.241 0.000 1.260 147 F CB -0.353 38.773 39.000 0.210 0.000 1.009 147 F HN 0.148 nan 8.300 nan 0.000 0.476 148 F N -0.150 119.954 119.950 0.257 0.000 2.287 148 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 148 F C 1.288 177.103 175.800 0.025 0.000 1.069 148 F CA 1.148 59.233 58.000 0.140 0.000 1.372 148 F CB 0.026 39.095 39.000 0.116 0.000 1.056 148 F HN -0.180 nan 8.300 nan 0.000 0.523 149 V N 0.151 120.050 119.914 -0.026 0.000 3.528 149 V HA -0.087 4.033 4.120 -0.000 0.000 0.294 149 V C 1.317 177.353 176.094 -0.096 0.000 1.404 149 V CA 0.316 62.523 62.300 -0.154 0.000 1.065 149 V CB -1.145 30.665 31.823 -0.022 0.000 0.904 149 V HN 0.579 nan 8.190 nan 0.000 0.435 150 Y N 1.636 121.817 120.300 -0.199 0.000 2.241 150 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 150 Y C -0.521 175.281 175.900 -0.164 0.000 1.166 150 Y CA 1.599 59.587 58.100 -0.187 0.000 1.203 150 Y CB -1.783 36.501 38.460 -0.292 0.000 0.977 150 Y HN 0.332 nan 8.280 nan 0.000 0.529 151 P HA -0.207 nan 4.420 nan 0.000 0.218 151 P C 1.982 179.146 177.300 -0.228 0.000 1.148 151 P CA 1.988 64.780 63.100 -0.514 0.000 0.822 151 P CB -0.106 31.257 31.700 -0.562 0.000 0.784 152 V N -1.350 118.469 119.914 -0.158 0.000 2.788 152 V HA -0.084 4.036 4.120 -0.000 0.000 0.251 152 V C 1.839 177.972 176.094 0.064 0.000 1.068 152 V CA 2.028 64.307 62.300 -0.035 0.000 1.090 152 V CB -1.228 30.586 31.823 -0.014 0.000 0.710 152 V HN 0.110 nan 8.190 nan 0.000 0.467 153 S N -0.348 115.372 115.700 0.032 0.000 2.453 153 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 153 S C 1.836 176.462 174.600 0.044 0.000 1.005 153 S CA 1.099 59.320 58.200 0.034 0.000 0.949 153 S CB -0.308 62.912 63.200 0.033 0.000 0.774 153 S HN 0.760 nan 8.310 nan 0.000 0.510 154 Q N 1.355 121.187 119.800 0.054 0.000 2.062 154 Q HA 0.109 4.449 4.340 -0.000 0.000 0.196 154 Q C 2.643 178.673 176.000 0.051 0.000 0.967 154 Q CA 1.213 57.052 55.803 0.060 0.000 0.832 154 Q CB -0.503 28.265 28.738 0.049 0.000 0.899 154 Q HN 0.683 nan 8.270 nan 0.000 0.442 155 A N 1.612 124.461 122.820 0.049 0.000 1.908 155 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 155 A C 2.365 180.081 177.584 0.219 0.000 1.181 155 A CA 1.777 53.859 52.037 0.076 0.000 0.627 155 A CB -0.811 18.185 19.000 -0.007 0.000 0.818 155 A HN 0.395 nan 8.150 nan 0.000 0.445 156 A N 0.120 123.089 122.820 0.248 0.000 1.940 156 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 156 A C 1.763 179.262 177.584 -0.142 0.000 1.176 156 A CA 1.946 53.998 52.037 0.025 0.000 0.631 156 A CB -0.559 18.374 19.000 -0.111 0.000 0.814 156 A HN 0.553 nan 8.150 nan 0.000 0.446 157 D N 0.083 120.423 120.400 -0.100 0.000 2.091 157 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 157 D C 1.968 178.186 176.300 -0.136 0.000 0.980 157 D CA 1.290 55.169 54.000 -0.201 0.000 0.831 157 D CB -0.471 40.348 40.800 0.032 0.000 0.987 157 D HN 0.515 nan 8.370 nan 0.000 0.460 158 I N 1.691 122.276 120.570 0.024 0.000 2.151 158 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 158 I C 2.612 178.731 176.117 0.004 0.000 1.080 158 I CA 1.322 62.655 61.300 0.055 0.000 1.339 158 I CB -0.309 37.717 38.000 0.044 0.000 1.039 158 I HN -0.070 nan 8.210 nan 0.000 0.409 159 A N 0.664 123.485 122.820 0.001 0.000 1.877 159 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 159 A C 2.499 180.007 177.584 -0.126 0.000 1.186 159 A CA 1.882 53.913 52.037 -0.011 0.000 0.620 159 A CB -0.901 18.199 19.000 0.168 0.000 0.822 159 A HN 0.443 nan 8.150 nan 0.000 0.443 160 A N -1.852 120.814 122.820 -0.257 0.000 2.067 160 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 160 A C 1.689 179.102 177.584 -0.286 0.000 1.158 160 A CA 0.844 52.674 52.037 -0.345 0.000 0.661 160 A CB -0.626 18.069 19.000 -0.508 0.000 0.801 160 A HN 0.537 nan 8.150 nan 0.000 0.452 161 F N -0.558 119.319 119.950 -0.120 0.000 2.727 161 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 161 F C 1.705 177.337 175.800 -0.281 0.000 1.097 161 F CA 0.240 58.112 58.000 -0.214 0.000 1.330 161 F CB 0.303 39.179 39.000 -0.206 0.000 1.084 161 F HN 0.356 nan 8.300 nan 0.000 0.578 162 G N 1.834 110.612 108.800 -0.037 0.000 2.323 162 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.292 162 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.292 162 G C 0.114 174.966 174.900 -0.081 0.000 1.040 162 G CA 0.054 45.112 45.100 -0.070 0.000 0.942 162 G HN 0.568 nan 8.290 nan 0.000 0.506 163 A N -0.206 122.588 122.820 -0.044 0.000 2.409 163 A HA 0.734 5.054 4.320 -0.000 0.000 0.262 163 A C 1.439 179.006 177.584 -0.027 0.000 1.113 163 A CA 1.010 53.024 52.037 -0.038 0.000 0.790 163 A CB 0.472 19.479 19.000 0.011 0.000 1.046 163 A HN 1.401 nan 8.150 nan 0.000 0.496 164 T N 0.722 115.259 114.554 -0.029 0.000 2.990 164 T HA 0.338 4.688 4.350 -0.000 0.000 0.249 164 T C 0.382 175.075 174.700 -0.012 0.000 1.039 164 T CA 0.093 62.181 62.100 -0.020 0.000 1.036 164 T CB -0.021 68.834 68.868 -0.022 0.000 0.994 164 T HN 0.441 nan 8.240 nan 0.000 0.489 165 L N 1.728 122.946 121.223 -0.009 0.000 2.408 165 L HA 0.742 5.082 4.340 -0.000 0.000 0.268 165 L C -1.936 174.936 176.870 0.004 0.000 0.986 165 L CA -1.074 53.764 54.840 -0.003 0.000 0.820 165 L CB 2.385 44.442 42.059 -0.003 0.000 1.303 165 L HN -0.027 nan 8.230 nan 0.000 0.411 166 V N 4.654 124.571 119.914 0.005 0.000 2.612 166 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 166 V C -2.348 173.752 176.094 0.010 0.000 1.059 166 V CA -1.462 60.845 62.300 0.013 0.000 0.886 166 V CB 2.092 33.925 31.823 0.017 0.000 1.007 166 V HN 0.666 nan 8.190 nan 0.000 0.426 167 P HA 0.242 nan 4.420 nan 0.000 0.266 167 P C -0.933 176.375 177.300 0.013 0.000 1.195 167 P CA 0.329 63.434 63.100 0.008 0.000 0.768 167 P CB 0.976 32.680 31.700 0.006 0.000 0.838 168 V N 2.470 122.390 119.914 0.010 0.000 3.048 168 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 168 V C -0.122 175.980 176.094 0.012 0.000 1.214 168 V CA -0.342 61.965 62.300 0.013 0.000 0.984 168 V CB 2.081 33.909 31.823 0.008 0.000 1.054 168 V HN 0.664 nan 8.190 nan 0.000 0.430 169 G N 2.465 111.275 108.800 0.018 0.000 2.583 169 G HA2 0.389 4.349 3.960 -0.000 0.000 0.280 169 G HA3 0.389 4.349 3.960 -0.000 0.000 0.280 169 G C 0.063 174.972 174.900 0.016 0.000 1.376 169 G CA 0.232 45.342 45.100 0.017 0.000 1.043 169 G HN 0.711 nan 8.290 nan 0.000 0.538 170 D N -0.249 120.161 120.400 0.017 0.000 2.149 170 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 170 D C 1.929 178.240 176.300 0.018 0.000 0.972 170 D CA 1.086 55.095 54.000 0.016 0.000 0.835 170 D CB 0.054 40.864 40.800 0.017 0.000 0.966 170 D HN 0.518 nan 8.370 nan 0.000 0.476 171 D N 0.087 120.503 120.400 0.027 0.000 2.336 171 D HA -0.077 4.563 4.640 -0.000 0.000 0.229 171 D C 1.005 177.321 176.300 0.026 0.000 1.061 171 D CA 0.298 54.317 54.000 0.032 0.000 0.875 171 D CB 0.061 40.891 40.800 0.049 0.000 0.904 171 D HN 0.279 nan 8.370 nan 0.000 0.525 172 Q N -0.021 119.790 119.800 0.018 0.000 2.316 172 Q HA 0.193 4.533 4.340 -0.000 0.000 0.235 172 Q C 2.452 178.445 176.000 -0.012 0.000 0.863 172 Q CA -0.184 55.624 55.803 0.009 0.000 0.939 172 Q CB 0.476 29.228 28.738 0.024 0.000 1.108 172 Q HN 0.298 nan 8.270 nan 0.000 0.522 173 L N 2.316 123.535 121.223 -0.008 0.000 1.990 173 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 173 L C -0.377 176.476 176.870 -0.028 0.000 1.072 173 L CA 1.701 56.533 54.840 -0.014 0.000 0.755 173 L CB -1.835 40.221 42.059 -0.005 0.000 0.889 173 L HN 0.138 nan 8.230 nan 0.000 0.432 174 P HA -0.225 nan 4.420 nan 0.000 0.226 174 P C 1.436 178.677 177.300 -0.099 0.000 1.146 174 P CA 1.586 64.659 63.100 -0.046 0.000 0.773 174 P CB -0.001 31.679 31.700 -0.033 0.000 0.772 175 M N -0.965 118.573 119.600 -0.104 0.000 2.738 175 M HA 0.037 4.517 4.480 -0.000 0.000 0.256 175 M C 1.738 177.969 176.300 -0.116 0.000 1.253 175 M CA 0.813 56.023 55.300 -0.150 0.000 1.223 175 M CB -1.183 31.323 32.600 -0.156 0.000 1.263 175 M HN -0.158 nan 8.290 nan 0.000 0.521 176 L N 1.317 122.498 121.223 -0.070 0.000 2.450 176 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 176 L C 1.787 178.622 176.870 -0.059 0.000 1.149 176 L CA 1.687 56.496 54.840 -0.052 0.000 0.816 176 L CB -0.763 41.280 42.059 -0.026 0.000 0.932 176 L HN 0.525 nan 8.230 nan 0.000 0.449 177 E N -1.047 119.115 120.200 -0.065 0.000 2.250 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 177 E C 1.888 178.438 176.600 -0.082 0.000 0.986 177 E CA 0.223 56.591 56.400 -0.054 0.000 0.849 177 E CB 0.327 30.009 29.700 -0.029 0.000 0.797 177 E HN 0.536 nan 8.360 nan 0.000 0.482 178 Q N -0.202 119.514 119.800 -0.140 0.000 2.245 178 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 178 Q C 1.683 177.561 176.000 -0.202 0.000 0.955 178 Q CA 1.332 57.000 55.803 -0.224 0.000 0.870 178 Q CB 0.271 28.810 28.738 -0.332 0.000 0.945 178 Q HN 0.128 nan 8.270 nan 0.000 0.461 179 T N 0.289 114.746 114.554 -0.161 0.000 2.614 179 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 179 T C 1.632 176.242 174.700 -0.150 0.000 1.055 179 T CA 1.263 63.270 62.100 -0.155 0.000 1.162 179 T CB -0.182 68.631 68.868 -0.092 0.000 0.863 179 T HN 0.302 nan 8.240 nan 0.000 0.414 180 R N 0.592 121.033 120.500 -0.098 0.000 2.119 180 R HA -0.192 4.148 4.340 -0.000 0.000 0.246 180 R C 2.544 178.794 176.300 -0.084 0.000 1.146 180 R CA 1.870 57.924 56.100 -0.075 0.000 0.962 180 R CB -0.296 29.976 30.300 -0.047 0.000 0.863 180 R HN 0.466 nan 8.270 nan 0.000 0.442 181 E N 1.040 121.187 120.200 -0.088 0.000 2.012 181 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 181 E C 1.811 178.341 176.600 -0.117 0.000 1.007 181 E CA 1.605 57.962 56.400 -0.071 0.000 0.816 181 E CB -0.333 29.343 29.700 -0.039 0.000 0.762 181 E HN 0.274 nan 8.360 nan 0.000 0.451 182 I N 0.145 120.592 120.570 -0.204 0.000 2.185 182 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 182 I C 2.353 178.294 176.117 -0.293 0.000 1.088 182 I CA 1.126 62.238 61.300 -0.314 0.000 1.347 182 I CB -0.343 37.314 38.000 -0.572 0.000 1.041 182 I HN 0.109 nan 8.210 nan 0.000 0.415 183 V N 0.594 120.353 119.914 -0.259 0.000 2.287 183 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 183 V C 2.577 178.674 176.094 0.005 0.000 1.053 183 V CA 2.010 64.238 62.300 -0.119 0.000 1.027 183 V CB -0.729 31.043 31.823 -0.086 0.000 0.646 183 V HN 0.356 nan 8.190 nan 0.000 0.447 184 R N -0.120 120.365 120.500 -0.025 0.000 2.073 184 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 184 R C 2.469 178.766 176.300 -0.004 0.000 1.134 184 R CA 1.811 57.908 56.100 -0.005 0.000 0.952 184 R CB -0.490 29.797 30.300 -0.022 0.000 0.850 184 R HN 0.442 nan 8.270 nan 0.000 0.433 185 R N 0.109 120.592 120.500 -0.028 0.000 2.096 185 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 185 R C 1.805 178.068 176.300 -0.061 0.000 1.127 185 R CA 1.572 57.637 56.100 -0.057 0.000 0.968 185 R CB -0.814 29.448 30.300 -0.064 0.000 0.861 185 R HN 0.241 nan 8.270 nan 0.000 0.440 186 F N 1.235 121.129 119.950 -0.092 0.000 2.084 186 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 186 F C 1.669 177.470 175.800 0.002 0.000 1.111 186 F CA 1.820 59.826 58.000 0.010 0.000 1.224 186 F CB -0.392 38.709 39.000 0.168 0.000 0.991 186 F HN 0.105 nan 8.300 nan 0.000 0.471 187 N N 0.615 119.503 118.700 0.312 0.000 2.223 187 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 187 N C 1.860 177.384 175.510 0.024 0.000 1.016 187 N CA 1.312 54.485 53.050 0.204 0.000 0.863 187 N CB -0.589 37.987 38.487 0.148 0.000 0.983 187 N HN 0.424 nan 8.380 nan 0.000 0.429 188 A N 0.104 122.895 122.820 -0.049 0.000 2.016 188 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 188 A C 2.123 179.583 177.584 -0.207 0.000 1.162 188 A CA 0.604 52.580 52.037 -0.101 0.000 0.662 188 A CB -0.168 18.779 19.000 -0.088 0.000 0.812 188 A HN 0.121 nan 8.150 nan 0.000 0.450 189 L N -2.043 118.943 121.223 -0.396 0.000 2.249 189 L HA 0.256 4.596 4.340 -0.000 0.000 0.207 189 L C -0.223 176.171 176.870 -0.793 0.000 1.090 189 L CA 1.091 55.511 54.840 -0.700 0.000 0.802 189 L CB -0.173 41.242 42.059 -1.074 0.000 0.947 189 L HN 0.465 nan 8.230 nan 0.000 0.453 190 Y N -1.853 118.261 120.300 -0.310 0.000 2.553 190 Y HA 0.634 5.184 4.550 -0.000 0.000 0.347 190 Y C 0.585 176.424 175.900 -0.102 0.000 1.019 190 Y CA -1.664 56.268 58.100 -0.280 0.000 1.032 190 Y CB 0.606 38.743 38.460 -0.539 0.000 1.284 190 Y HN -0.143 nan 8.280 nan 0.000 0.466 191 A N 2.442 125.343 122.820 0.135 0.000 2.591 191 A HA -0.045 4.275 4.320 -0.000 0.000 0.265 191 A C -2.417 175.279 177.584 0.186 0.000 0.946 191 A CA -0.510 51.600 52.037 0.122 0.000 0.928 191 A CB -0.767 18.297 19.000 0.106 0.000 0.816 191 A HN 0.473 nan 8.150 nan 0.000 0.466 192 P HA 0.075 nan 4.420 nan 0.000 0.238 192 P C 0.586 177.966 177.300 0.133 0.000 1.679 192 P CA 0.174 63.360 63.100 0.144 0.000 1.080 192 P CB 0.166 31.913 31.700 0.078 0.000 1.961 193 V N 1.529 121.553 119.914 0.184 0.000 3.506 193 V HA 0.099 4.219 4.120 -0.000 0.000 0.263 193 V C 0.644 176.762 176.094 0.040 0.000 1.203 193 V CA 0.497 62.857 62.300 0.101 0.000 1.133 193 V CB -0.212 31.672 31.823 0.100 0.000 0.802 193 V HN 0.119 nan 8.190 nan 0.000 0.459 194 L N 1.253 122.502 121.223 0.043 0.000 2.357 194 L HA 0.704 5.044 4.340 -0.000 0.000 0.273 194 L C 0.294 177.165 176.870 0.002 0.000 1.080 194 L CA -0.102 54.724 54.840 -0.024 0.000 0.803 194 L CB 1.310 43.317 42.059 -0.087 0.000 1.174 194 L HN 0.163 nan 8.230 nan 0.000 0.443 195 A N 1.835 124.646 122.820 -0.015 0.000 2.306 195 A HA 0.365 4.685 4.320 -0.000 0.000 0.314 195 A C -0.338 177.237 177.584 -0.014 0.000 1.164 195 A CA -0.481 51.550 52.037 -0.011 0.000 0.822 195 A CB 0.713 19.703 19.000 -0.018 0.000 1.130 195 A HN 0.757 nan 8.150 nan 0.000 0.496 196 E N 2.529 122.723 120.200 -0.011 0.000 2.259 196 E HA 0.328 4.678 4.350 -0.000 0.000 0.281 196 E C -2.212 174.378 176.600 -0.018 0.000 1.037 196 E CA -1.669 54.721 56.400 -0.017 0.000 0.854 196 E CB 0.820 30.512 29.700 -0.014 0.000 1.051 196 E HN 0.493 nan 8.360 nan 0.000 0.409 197 P HA 0.192 nan 4.420 nan 0.000 0.290 197 P C -1.245 176.046 177.300 -0.015 0.000 1.275 197 P CA -0.325 62.765 63.100 -0.016 0.000 0.841 197 P CB 1.424 33.115 31.700 -0.013 0.000 1.042 198 Q N 0.974 120.767 119.800 -0.011 0.000 2.257 198 Q HA 0.708 5.048 4.340 -0.000 0.000 0.262 198 Q C -0.248 175.747 176.000 -0.007 0.000 0.997 198 Q CA -0.797 55.000 55.803 -0.010 0.000 0.873 198 Q CB 1.514 30.247 28.738 -0.008 0.000 1.312 198 Q HN 0.769 nan 8.270 nan 0.000 0.450 199 A N 0.772 123.587 122.820 -0.007 0.000 2.264 199 A HA 0.678 4.998 4.320 -0.000 0.000 0.304 199 A C -0.201 177.381 177.584 -0.003 0.000 1.100 199 A CA -0.436 51.599 52.037 -0.004 0.000 0.839 199 A CB 1.205 20.202 19.000 -0.005 0.000 1.121 199 A HN 0.707 nan 8.150 nan 0.000 0.496 200 Q N 1.260 121.059 119.800 -0.002 0.000 2.397 200 Q HA 0.399 4.739 4.340 -0.000 0.000 0.260 200 Q C -1.512 174.487 176.000 -0.002 0.000 1.002 200 Q CA -0.241 55.560 55.803 -0.003 0.000 0.716 200 Q CB 1.395 30.132 28.738 -0.003 0.000 1.258 200 Q HN 0.785 nan 8.270 nan 0.000 0.477 201 L N 1.174 122.395 121.223 -0.003 0.000 2.456 201 L HA 0.455 4.795 4.340 -0.000 0.000 0.257 201 L C -0.142 176.726 176.870 -0.004 0.000 1.162 201 L CA -0.057 54.782 54.840 -0.002 0.000 0.808 201 L CB 1.583 43.641 42.059 -0.001 0.000 1.136 201 L HN 0.484 nan 8.230 nan 0.000 0.466 202 S N 2.142 117.840 115.700 -0.003 0.000 2.721 202 S HA 0.309 4.779 4.470 -0.000 0.000 0.264 202 S C 0.529 175.128 174.600 -0.002 0.000 1.161 202 S CA -0.718 57.478 58.200 -0.007 0.000 1.113 202 S CB 0.827 64.021 63.200 -0.010 0.000 1.079 202 S HN 0.644 nan 8.310 nan 0.000 0.479 203 R N 3.108 123.607 120.500 -0.002 0.000 2.075 203 R HA 0.112 4.452 4.340 -0.000 0.000 0.232 203 R C 1.054 177.356 176.300 0.003 0.000 1.126 203 R CA 1.741 57.842 56.100 0.002 0.000 0.963 203 R CB -0.606 29.696 30.300 0.002 0.000 0.858 203 R HN 0.752 nan 8.270 nan 0.000 0.435 204 V N 2.200 122.113 119.914 -0.000 0.000 2.361 204 V HA 0.249 4.369 4.120 -0.000 0.000 0.252 204 V C -1.615 174.474 176.094 -0.007 0.000 0.986 204 V CA -0.890 61.411 62.300 0.002 0.000 1.033 204 V CB 1.220 33.047 31.823 0.006 0.000 1.282 204 V HN 0.077 nan 8.190 nan 0.000 0.514 205 P HA 0.138 nan 4.420 nan 0.000 0.215 205 P C 0.871 178.158 177.300 -0.021 0.000 1.144 205 P CA 0.835 63.920 63.100 -0.026 0.000 0.874 205 P CB 0.069 31.755 31.700 -0.023 0.000 0.796 206 R N 1.082 121.579 120.500 -0.004 0.000 3.097 206 R HA -0.068 4.272 4.340 -0.000 0.000 0.253 206 R C 0.042 176.348 176.300 0.011 0.000 0.766 206 R CA 0.482 56.585 56.100 0.006 0.000 1.062 206 R CB -2.289 28.023 30.300 0.020 0.000 0.935 206 R HN 0.325 nan 8.270 nan 0.000 0.388 207 L N 6.020 127.246 121.223 0.005 0.000 2.334 207 L HA 0.598 4.938 4.340 -0.000 0.000 0.277 207 L C -1.238 175.678 176.870 0.077 0.000 1.075 207 L CA -1.841 53.010 54.840 0.017 0.000 0.804 207 L CB 1.668 43.710 42.059 -0.028 0.000 1.174 207 L HN 0.752 nan 8.230 nan 0.000 0.438 208 P HA 0.180 nan 4.420 nan 0.000 0.281 208 P C -0.727 176.713 177.300 0.235 0.000 1.274 208 P CA -0.368 62.865 63.100 0.223 0.000 0.794 208 P CB 0.269 32.176 31.700 0.345 0.000 1.201 209 G N -1.121 107.794 108.800 0.192 0.000 2.495 209 G HA2 0.406 4.366 3.960 -0.000 0.000 0.318 209 G HA3 0.406 4.366 3.960 -0.000 0.000 0.318 209 G C 0.907 175.871 174.900 0.108 0.000 1.257 209 G CA -0.761 44.414 45.100 0.124 0.000 0.962 209 G HN 0.417 nan 8.290 nan 0.000 0.483 210 L N 0.552 121.826 121.223 0.084 0.000 2.064 210 L HA -0.137 4.203 4.340 -0.000 0.000 0.216 210 L C 1.001 177.840 176.870 -0.050 0.000 1.077 210 L CA 1.288 56.096 54.840 -0.053 0.000 0.766 210 L CB 0.099 42.141 42.059 -0.027 0.000 0.890 210 L HN 0.388 nan 8.230 nan 0.000 0.435 211 D N -0.791 119.579 120.400 -0.050 0.000 2.895 211 D HA 0.239 4.879 4.640 -0.000 0.000 0.258 211 D C 1.305 177.424 176.300 -0.302 0.000 1.311 211 D CA 0.757 54.680 54.000 -0.129 0.000 0.843 211 D CB 0.503 41.229 40.800 -0.124 0.000 1.055 211 D HN 0.346 nan 8.370 nan 0.000 0.486 212 G N 0.415 109.110 108.800 -0.175 0.000 2.746 212 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.236 212 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.236 212 G C 0.914 175.742 174.900 -0.120 0.000 1.172 212 G CA 0.796 45.787 45.100 -0.182 0.000 0.736 212 G HN 0.761 nan 8.290 nan 0.000 0.519 213 Q N 0.187 119.897 119.800 -0.150 0.000 2.492 213 Q HA 0.479 4.819 4.340 -0.000 0.000 0.366 213 Q C 2.145 178.123 176.000 -0.037 0.000 1.172 213 Q CA 1.817 57.567 55.803 -0.089 0.000 1.089 213 Q CB -0.477 28.214 28.738 -0.079 0.000 1.174 213 Q HN 2.315 nan 8.270 nan 0.000 0.421 214 A N 2.318 125.124 122.820 -0.025 0.000 1.969 214 A HA -0.204 4.116 4.320 -0.000 0.000 0.223 214 A C 1.213 178.802 177.584 0.009 0.000 1.218 214 A CA 2.503 54.539 52.037 -0.002 0.000 0.667 214 A CB -0.115 18.885 19.000 -0.001 0.000 0.826 214 A HN 0.869 nan 8.150 nan 0.000 0.472 215 K N -3.983 116.415 120.400 -0.003 0.000 1.956 215 K HA 0.724 5.044 4.320 -0.000 0.000 0.245 215 K C -0.577 176.002 176.600 -0.034 0.000 1.015 215 K CA -0.550 55.732 56.287 -0.009 0.000 0.864 215 K CB 0.938 33.432 32.500 -0.010 0.000 1.570 215 K HN 0.143 nan 8.250 nan 0.000 0.577 216 M N 1.728 121.263 119.600 -0.108 0.000 1.949 216 M HA 0.335 4.815 4.480 -0.000 0.000 0.234 216 M C -1.648 174.459 176.300 -0.321 0.000 0.855 216 M CA -0.100 55.067 55.300 -0.222 0.000 0.800 216 M CB 1.187 33.587 32.600 -0.332 0.000 1.697 216 M HN 0.428 nan 8.290 nan 0.000 0.357 217 S N 2.267 117.883 115.700 -0.141 0.000 2.462 217 S HA 0.374 4.844 4.470 -0.000 0.000 0.294 217 S C 0.998 175.575 174.600 -0.038 0.000 1.144 217 S CA -0.851 57.309 58.200 -0.066 0.000 1.088 217 S CB 1.717 64.906 63.200 -0.017 0.000 1.009 217 S HN 0.562 nan 8.310 nan 0.000 0.484 218 K N 1.913 122.323 120.400 0.016 0.000 2.173 218 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 218 K C 2.187 178.794 176.600 0.012 0.000 1.046 218 K CA 1.715 58.022 56.287 0.033 0.000 0.929 218 K CB -0.640 31.900 32.500 0.067 0.000 0.720 218 K HN 0.766 nan 8.250 nan 0.000 0.453 219 S N 0.259 115.963 115.700 0.007 0.000 2.453 219 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 219 S C 1.847 176.440 174.600 -0.011 0.000 1.005 219 S CA 0.454 58.652 58.200 -0.004 0.000 0.949 219 S CB -0.176 63.021 63.200 -0.006 0.000 0.774 219 S HN 0.205 nan 8.310 nan 0.000 0.510 220 L N 1.196 122.409 121.223 -0.017 0.000 2.611 220 L HA 0.320 4.660 4.340 -0.000 0.000 0.229 220 L C 1.746 178.605 176.870 -0.020 0.000 1.137 220 L CA 0.268 55.095 54.840 -0.021 0.000 0.901 220 L CB -0.411 41.631 42.059 -0.028 0.000 1.098 220 L HN 0.569 nan 8.230 nan 0.000 0.456 221 G N 1.029 109.820 108.800 -0.014 0.000 2.200 221 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.268 221 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.268 221 G C 0.450 175.342 174.900 -0.013 0.000 0.986 221 G CA 0.856 45.950 45.100 -0.010 0.000 0.677 221 G HN 0.542 nan 8.290 nan 0.000 0.532 222 N N 0.104 118.791 118.700 -0.022 0.000 2.839 222 N HA 0.604 5.344 4.740 -0.000 0.000 0.314 222 N C 0.158 175.650 175.510 -0.031 0.000 1.449 222 N CA 0.790 53.826 53.050 -0.024 0.000 1.050 222 N CB 0.006 38.474 38.487 -0.033 0.000 1.364 222 N HN 0.917 nan 8.380 nan 0.000 0.512 223 A N 0.440 123.245 122.820 -0.024 0.000 2.609 223 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 223 A C -1.565 176.029 177.584 0.016 0.000 1.096 223 A CA -0.819 51.191 52.037 -0.045 0.000 0.684 223 A CB 1.017 19.949 19.000 -0.113 0.000 1.282 223 A HN 0.375 nan 8.150 nan 0.000 0.412 224 I N -0.001 120.598 120.570 0.049 0.000 2.548 224 I HA 0.750 4.920 4.170 -0.000 0.000 0.287 224 I C -0.298 175.889 176.117 0.116 0.000 1.103 224 I CA -0.581 60.762 61.300 0.070 0.000 1.049 224 I CB 1.498 39.540 38.000 0.070 0.000 1.232 224 I HN 1.031 nan 8.210 nan 0.000 0.429 225 A N 5.802 128.684 122.820 0.104 0.000 2.282 225 A HA 0.602 4.922 4.320 -0.000 0.000 0.319 225 A C 0.346 177.978 177.584 0.079 0.000 1.121 225 A CA -0.638 51.473 52.037 0.124 0.000 0.836 225 A CB 0.915 19.975 19.000 0.099 0.000 1.146 225 A HN 0.862 nan 8.150 nan 0.000 0.494 226 L N 1.289 122.557 121.223 0.076 0.000 2.700 226 L HA 0.109 4.449 4.340 -0.000 0.000 0.240 226 L C 1.681 178.572 176.870 0.035 0.000 1.162 226 L CA 1.617 56.488 54.840 0.052 0.000 0.874 226 L CB -0.457 41.634 42.059 0.053 0.000 1.001 226 L HN 0.809 nan 8.230 nan 0.000 0.447 227 G N -2.195 106.625 108.800 0.033 0.000 3.863 227 G HA2 0.152 4.112 3.960 -0.000 0.000 0.290 227 G HA3 0.152 4.112 3.960 -0.000 0.000 0.290 227 G C -0.083 174.829 174.900 0.021 0.000 1.018 227 G CA -0.371 44.743 45.100 0.024 0.000 0.824 227 G HN 0.119 nan 8.290 nan 0.000 0.507 228 D N 0.753 121.166 120.400 0.022 0.000 2.387 228 D HA 0.410 5.050 4.640 -0.000 0.000 0.255 228 D C 0.612 176.918 176.300 0.010 0.000 1.081 228 D CA -0.171 53.839 54.000 0.016 0.000 0.994 228 D CB 1.654 42.465 40.800 0.019 0.000 1.127 228 D HN 0.175 nan 8.370 nan 0.000 0.513 229 S N -0.876 114.828 115.700 0.007 0.000 2.610 229 S HA 0.458 4.928 4.470 -0.000 0.000 0.273 229 S C 1.135 175.735 174.600 -0.000 0.000 1.274 229 S CA -0.238 57.964 58.200 0.004 0.000 1.023 229 S CB 1.634 64.836 63.200 0.003 0.000 0.962 229 S HN 0.485 nan 8.310 nan 0.000 0.523 230 A N 1.815 124.634 122.820 -0.001 0.000 1.892 230 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 230 A C 1.883 179.464 177.584 -0.005 0.000 1.188 230 A CA 2.169 54.203 52.037 -0.004 0.000 0.631 230 A CB -1.316 17.682 19.000 -0.002 0.000 0.822 230 A HN 0.950 nan 8.150 nan 0.000 0.447 231 D N -0.897 119.501 120.400 -0.002 0.000 2.144 231 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 231 D C 1.797 178.095 176.300 -0.003 0.000 0.978 231 D CA 1.018 55.017 54.000 -0.002 0.000 0.833 231 D CB -0.146 40.653 40.800 -0.000 0.000 0.961 231 D HN 0.334 nan 8.370 nan 0.000 0.470 232 E N -0.337 119.862 120.200 -0.001 0.000 2.418 232 E HA -0.032 4.318 4.350 -0.000 0.000 0.197 232 E C 2.000 178.598 176.600 -0.003 0.000 1.026 232 E CA 0.090 56.489 56.400 -0.001 0.000 0.862 232 E CB 0.392 30.094 29.700 0.002 0.000 0.799 232 E HN 0.227 nan 8.360 nan 0.000 0.518 233 V N 0.298 120.208 119.914 -0.006 0.000 2.492 233 V HA -0.022 4.098 4.120 -0.000 0.000 0.241 233 V C 2.335 178.419 176.094 -0.017 0.000 1.041 233 V CA 1.218 63.511 62.300 -0.012 0.000 1.057 233 V CB -0.603 31.209 31.823 -0.019 0.000 0.711 233 V HN 0.185 nan 8.190 nan 0.000 0.468 234 A N 0.451 123.262 122.820 -0.015 0.000 1.873 234 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 234 A C 2.212 179.787 177.584 -0.015 0.000 1.193 234 A CA 2.277 54.305 52.037 -0.016 0.000 0.629 234 A CB -0.533 18.462 19.000 -0.009 0.000 0.826 234 A HN 0.409 nan 8.150 nan 0.000 0.447 235 R N -0.999 119.494 120.500 -0.010 0.000 2.323 235 R HA 0.087 4.427 4.340 -0.000 0.000 0.198 235 R C 1.773 178.066 176.300 -0.012 0.000 0.988 235 R CA 1.100 57.194 56.100 -0.009 0.000 1.041 235 R CB -0.187 30.110 30.300 -0.005 0.000 0.926 235 R HN 0.535 nan 8.270 nan 0.000 0.476 236 K N -0.778 119.614 120.400 -0.015 0.000 2.067 236 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 236 K C 1.513 178.093 176.600 -0.034 0.000 1.048 236 K CA 0.946 57.224 56.287 -0.016 0.000 0.954 236 K CB -0.100 32.396 32.500 -0.007 0.000 0.737 236 K HN -0.081 nan 8.250 nan 0.000 0.444 237 V N 1.285 121.173 119.914 -0.044 0.000 2.216 237 V HA -0.311 3.809 4.120 -0.000 0.000 0.243 237 V C 2.339 178.396 176.094 -0.061 0.000 1.044 237 V CA 2.009 64.262 62.300 -0.077 0.000 0.995 237 V CB -0.510 31.272 31.823 -0.068 0.000 0.633 237 V HN 0.345 nan 8.190 nan 0.000 0.446 238 M N 0.529 120.108 119.600 -0.036 0.000 2.146 238 M HA -0.243 4.237 4.480 -0.000 0.000 0.251 238 M C 1.890 178.181 176.300 -0.014 0.000 1.083 238 M CA 2.351 57.639 55.300 -0.019 0.000 1.076 238 M CB -1.650 30.944 32.600 -0.010 0.000 1.332 238 M HN 0.539 nan 8.290 nan 0.000 0.400 239 G N -0.768 108.023 108.800 -0.016 0.000 3.262 239 G HA2 0.241 4.201 3.960 -0.000 0.000 0.228 239 G HA3 0.241 4.201 3.960 -0.000 0.000 0.228 239 G C 0.652 175.550 174.900 -0.004 0.000 1.197 239 G CA -0.247 44.850 45.100 -0.004 0.000 0.819 239 G HN 0.283 nan 8.290 nan 0.000 0.531 240 M N -0.240 119.343 119.600 -0.028 0.000 2.202 240 M HA 0.218 4.698 4.480 -0.000 0.000 0.316 240 M C -0.292 176.028 176.300 0.033 0.000 1.138 240 M CA -0.723 54.552 55.300 -0.041 0.000 1.151 240 M CB 1.080 33.588 32.600 -0.153 0.000 1.422 240 M HN 0.186 nan 8.290 nan 0.000 0.471 241 Y N 1.938 122.188 120.300 -0.083 0.000 2.627 241 Y HA 0.109 4.659 4.550 -0.000 0.000 0.347 241 Y C 0.957 176.853 175.900 -0.007 0.000 1.099 241 Y CA -0.250 57.829 58.100 -0.035 0.000 1.408 241 Y CB 0.149 38.591 38.460 -0.030 0.000 1.247 241 Y HN 0.784 nan 8.280 nan 0.000 0.506 242 T N 0.780 115.188 114.554 -0.243 0.000 2.975 242 T HA 0.043 4.393 4.350 -0.000 0.000 0.220 242 T C -0.059 174.389 174.700 -0.420 0.000 1.011 242 T CA 0.843 62.831 62.100 -0.187 0.000 1.880 242 T CB -0.096 68.794 68.868 0.035 0.000 1.348 242 T HN 0.615 nan 8.240 nan 0.000 0.415 243 D N 0.551 120.787 120.400 -0.274 0.000 2.886 243 D HA 0.226 4.866 4.640 -0.000 0.000 0.216 243 D C -2.554 173.670 176.300 -0.127 0.000 1.256 243 D CA -1.580 52.260 54.000 -0.267 0.000 0.844 243 D CB 1.488 42.222 40.800 -0.110 0.000 1.669 243 D HN 0.225 nan 8.370 nan 0.000 0.513 244 P HA -0.043 nan 4.420 nan 0.000 0.222 244 P C 1.385 178.686 177.300 0.002 0.000 1.147 244 P CA 1.071 64.155 63.100 -0.027 0.000 0.790 244 P CB 0.076 31.779 31.700 0.005 0.000 0.780 245 G N -1.216 107.586 108.800 0.004 0.000 2.422 245 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 245 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 245 G C 0.686 175.626 174.900 0.065 0.000 1.140 245 G CA 0.173 45.284 45.100 0.019 0.000 0.775 245 G HN 0.384 nan 8.290 nan 0.000 0.545 246 H N -0.030 118.998 119.070 -0.070 0.000 2.690 246 H HA 0.296 4.852 4.556 -0.000 0.000 0.314 246 H C 0.411 175.706 175.328 -0.056 0.000 1.069 246 H CA -0.831 55.165 56.048 -0.087 0.000 1.436 246 H CB 1.383 31.086 29.762 -0.098 0.000 1.462 246 H HN 0.008 nan 8.280 nan 0.000 0.511 247 L N 4.339 125.483 121.223 -0.132 0.000 2.600 247 L HA 0.135 4.475 4.340 -0.000 0.000 0.213 247 L C 0.622 177.382 176.870 -0.184 0.000 1.045 247 L CA 0.791 55.560 54.840 -0.117 0.000 0.863 247 L CB 0.077 42.092 42.059 -0.074 0.000 1.189 247 L HN 0.601 nan 8.230 nan 0.000 0.484 248 R N -0.656 119.672 120.500 -0.286 0.000 2.795 248 R HA 0.618 4.958 4.340 -0.000 0.000 0.275 248 R C 0.456 176.499 176.300 -0.429 0.000 0.981 248 R CA -0.075 55.869 56.100 -0.259 0.000 0.917 248 R CB 0.713 30.924 30.300 -0.149 0.000 1.202 248 R HN -0.105 nan 8.270 nan 0.000 0.469 249 A N 1.157 123.808 122.820 -0.282 0.000 2.245 249 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 249 A C 1.810 179.316 177.584 -0.129 0.000 1.171 249 A CA 1.978 53.892 52.037 -0.206 0.000 0.688 249 A CB -0.642 18.324 19.000 -0.056 0.000 0.781 249 A HN 0.905 nan 8.150 nan 0.000 0.479 250 S N -0.137 115.479 115.700 -0.139 0.000 2.348 250 S HA -0.048 4.422 4.470 -0.000 0.000 0.219 250 S C 0.510 175.095 174.600 -0.024 0.000 1.033 250 S CA 0.394 58.557 58.200 -0.062 0.000 0.974 250 S CB -0.626 62.538 63.200 -0.060 0.000 0.868 250 S HN 0.480 nan 8.310 nan 0.000 0.459 251 D N 4.444 124.811 120.400 -0.056 0.000 2.478 251 D HA 0.181 4.821 4.640 -0.000 0.000 0.234 251 D C -2.430 173.956 176.300 0.143 0.000 1.154 251 D CA -0.549 53.473 54.000 0.037 0.000 0.874 251 D CB 0.272 41.096 40.800 0.040 0.000 1.198 251 D HN 0.277 nan 8.370 nan 0.000 0.455 252 P HA 0.165 nan 4.420 nan 0.000 0.276 252 P C -0.291 176.815 177.300 -0.322 0.000 1.253 252 P CA -0.429 62.602 63.100 -0.115 0.000 0.766 252 P CB 0.926 32.585 31.700 -0.067 0.000 0.845 253 G N 3.960 112.309 108.800 -0.751 0.000 2.389 253 G HA2 0.613 4.573 3.960 -0.000 0.000 0.328 253 G HA3 0.613 4.573 3.960 -0.000 0.000 0.328 253 G C -0.501 174.234 174.900 -0.275 0.000 1.133 253 G CA -0.921 43.550 45.100 -1.049 0.000 0.891 253 G HN 0.538 nan 8.290 nan 0.000 0.485 254 R N 1.091 121.528 120.500 -0.105 0.000 2.338 254 R HA 0.474 4.814 4.340 -0.000 0.000 0.317 254 R C 0.422 176.540 176.300 -0.302 0.000 0.968 254 R CA -0.797 55.227 56.100 -0.126 0.000 0.849 254 R CB 1.647 31.882 30.300 -0.109 0.000 1.128 254 R HN 0.164 nan 8.270 nan 0.000 0.448 255 V N 1.070 120.629 119.914 -0.591 0.000 2.453 255 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 255 V C 0.241 176.080 176.094 -0.425 0.000 1.068 255 V CA 1.611 63.293 62.300 -1.029 0.000 1.070 255 V CB -0.873 30.551 31.823 -0.665 0.000 0.664 255 V HN 0.784 nan 8.190 nan 0.000 0.461 256 E N 0.491 120.560 120.200 -0.218 0.000 2.614 256 E HA 0.324 4.674 4.350 -0.000 0.000 0.245 256 E C 1.230 177.807 176.600 -0.038 0.000 1.039 256 E CA 1.070 57.418 56.400 -0.086 0.000 0.948 256 E CB -0.531 29.136 29.700 -0.056 0.000 0.937 256 E HN 0.397 nan 8.360 nan 0.000 0.498 257 G N 3.905 112.718 108.800 0.022 0.000 2.498 257 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.229 257 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.229 257 G C 0.603 175.573 174.900 0.117 0.000 1.156 257 G CA -0.020 45.132 45.100 0.086 0.000 0.680 257 G HN 0.612 nan 8.290 nan 0.000 0.512 258 N N 3.057 121.786 118.700 0.049 0.000 2.328 258 N HA 0.053 4.793 4.740 -0.000 0.000 0.290 258 N C -0.140 175.469 175.510 0.165 0.000 1.355 258 N CA 0.036 53.135 53.050 0.081 0.000 1.009 258 N CB 0.857 39.377 38.487 0.055 0.000 1.426 258 N HN 0.325 nan 8.380 nan 0.000 0.488 259 P HA -0.205 nan 4.420 nan 0.000 0.217 259 P C 1.385 178.681 177.300 -0.007 0.000 1.151 259 P CA 1.082 64.227 63.100 0.076 0.000 0.849 259 P CB 0.180 31.831 31.700 -0.081 0.000 0.787 260 V N -1.740 118.124 119.914 -0.084 0.000 2.469 260 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 260 V C 2.417 178.460 176.094 -0.085 0.000 1.064 260 V CA 1.742 63.958 62.300 -0.139 0.000 1.066 260 V CB -1.505 30.213 31.823 -0.175 0.000 0.667 260 V HN -0.054 nan 8.190 nan 0.000 0.461 261 F N 0.373 120.295 119.950 -0.047 0.000 2.059 261 F HA -0.110 4.417 4.527 -0.000 0.000 0.289 261 F C 2.879 178.732 175.800 0.089 0.000 1.128 261 F CA 1.966 59.952 58.000 -0.024 0.000 1.181 261 F CB -1.060 37.883 39.000 -0.095 0.000 1.012 261 F HN 0.021 nan 8.300 nan 0.000 0.473 262 T N -0.311 114.437 114.554 0.324 0.000 2.848 262 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 262 T C 1.816 176.707 174.700 0.319 0.000 1.081 262 T CA 1.661 63.921 62.100 0.268 0.000 1.125 262 T CB -0.602 68.416 68.868 0.251 0.000 0.848 262 T HN 0.201 nan 8.240 nan 0.000 0.503 263 F N -0.347 119.673 119.950 0.117 0.000 2.118 263 F HA 0.135 4.662 4.527 -0.000 0.000 0.293 263 F C 2.085 177.988 175.800 0.171 0.000 1.102 263 F CA 0.391 58.491 58.000 0.166 0.000 1.247 263 F CB -0.236 38.803 39.000 0.065 0.000 1.017 263 F HN 0.126 nan 8.300 nan 0.000 0.475 264 L N 0.990 122.350 121.223 0.229 0.000 2.043 264 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 264 L C 2.165 179.081 176.870 0.078 0.000 1.075 264 L CA 2.121 56.998 54.840 0.061 0.000 0.752 264 L CB -0.903 41.079 42.059 -0.128 0.000 0.891 264 L HN 0.287 nan 8.230 nan 0.000 0.432 265 D N -1.528 118.926 120.400 0.090 0.000 2.363 265 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 265 D C 1.478 177.788 176.300 0.017 0.000 1.020 265 D CA 0.959 54.996 54.000 0.063 0.000 0.892 265 D CB 0.117 40.967 40.800 0.083 0.000 0.900 265 D HN 0.410 nan 8.370 nan 0.000 0.531 266 A N -1.093 121.729 122.820 0.004 0.000 2.229 266 A HA 0.317 4.637 4.320 -0.000 0.000 0.211 266 A C 1.300 178.648 177.584 -0.393 0.000 1.193 266 A CA -0.205 51.716 52.037 -0.194 0.000 0.879 266 A CB -0.051 18.784 19.000 -0.274 0.000 0.911 266 A HN 0.140 nan 8.150 nan 0.000 0.492 267 F N 0.856 120.770 119.950 -0.061 0.000 2.557 267 F HA 0.120 4.647 4.527 0.000 0.000 0.278 267 F C 1.093 176.862 175.800 -0.051 0.000 1.051 267 F CA -0.042 57.921 58.000 -0.063 0.000 1.357 267 F CB 0.125 39.079 39.000 -0.076 0.000 1.104 267 F HN 0.219 nan 8.300 nan 0.000 0.654 268 D N 2.866 123.334 120.400 0.115 0.000 2.378 268 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 268 D C -1.782 174.541 176.300 0.039 0.000 1.180 268 D CA -0.977 53.053 54.000 0.049 0.000 0.895 268 D CB 0.971 41.782 40.800 0.018 0.000 1.192 268 D HN 0.068 nan 8.370 nan 0.000 0.438 269 P HA -0.074 nan 4.420 nan 0.000 0.211 269 P C -0.071 177.243 177.300 0.023 0.000 1.191 269 P CA 0.745 63.861 63.100 0.026 0.000 0.909 269 P CB -0.213 31.505 31.700 0.030 0.000 0.770 270 D N 0.520 120.941 120.400 0.034 0.000 2.277 270 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 270 D C -1.766 174.557 176.300 0.037 0.000 1.134 270 D CA -2.494 51.524 54.000 0.031 0.000 0.863 270 D CB 0.299 41.118 40.800 0.032 0.000 1.143 270 D HN 0.171 nan 8.370 nan 0.000 0.458 271 P HA -0.112 nan 4.420 nan 0.000 0.226 271 P C 1.049 178.375 177.300 0.044 0.000 1.153 271 P CA 0.654 63.776 63.100 0.037 0.000 0.777 271 P CB 0.264 31.981 31.700 0.028 0.000 0.794 272 A N 1.364 124.207 122.820 0.038 0.000 1.877 272 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 272 A C 2.535 180.146 177.584 0.045 0.000 1.186 272 A CA 1.624 53.684 52.037 0.038 0.000 0.620 272 A CB -1.355 17.663 19.000 0.030 0.000 0.822 272 A HN 0.097 nan 8.150 nan 0.000 0.443 273 R N -0.308 120.220 120.500 0.047 0.000 2.148 273 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 273 R C 1.728 178.066 176.300 0.064 0.000 1.103 273 R CA 1.473 57.603 56.100 0.049 0.000 0.983 273 R CB -0.315 30.020 30.300 0.058 0.000 0.874 273 R HN 0.339 nan 8.270 nan 0.000 0.451 274 V N 0.627 120.584 119.914 0.071 0.000 2.255 274 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 274 V C 2.107 178.260 176.094 0.098 0.000 1.038 274 V CA 1.839 64.183 62.300 0.073 0.000 1.008 274 V CB -0.565 31.300 31.823 0.070 0.000 0.645 274 V HN 0.314 nan 8.190 nan 0.000 0.449 275 Q N 0.090 119.946 119.800 0.094 0.000 2.541 275 Q HA 0.074 4.414 4.340 -0.000 0.000 0.215 275 Q C 1.658 177.715 176.000 0.095 0.000 0.977 275 Q CA 1.019 56.883 55.803 0.103 0.000 0.934 275 Q CB -0.251 28.532 28.738 0.075 0.000 0.988 275 Q HN 0.644 nan 8.270 nan 0.000 0.521 276 A N -0.448 122.422 122.820 0.083 0.000 1.850 276 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 276 A C 1.592 179.232 177.584 0.095 0.000 1.208 276 A CA 0.700 52.779 52.037 0.069 0.000 0.609 276 A CB -0.407 18.619 19.000 0.043 0.000 0.860 276 A HN 0.401 nan 8.150 nan 0.000 0.448 277 L N 0.241 121.523 121.223 0.097 0.000 2.131 277 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 277 L C 2.186 179.226 176.870 0.283 0.000 1.092 277 L CA 1.781 56.699 54.840 0.131 0.000 0.759 277 L CB -1.264 40.813 42.059 0.029 0.000 0.903 277 L HN 0.468 nan 8.230 nan 0.000 0.435 278 K N -0.237 120.362 120.400 0.331 0.000 2.209 278 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 278 K C 1.430 178.167 176.600 0.229 0.000 1.048 278 K CA 1.099 57.629 56.287 0.405 0.000 0.940 278 K CB 0.023 32.699 32.500 0.294 0.000 0.729 278 K HN 0.313 nan 8.250 nan 0.000 0.451 279 D N 0.543 121.043 120.400 0.167 0.000 2.271 279 D HA -0.057 4.583 4.640 -0.000 0.000 0.206 279 D C 1.639 178.006 176.300 0.111 0.000 0.967 279 D CA 0.911 54.976 54.000 0.108 0.000 0.867 279 D CB 0.222 41.069 40.800 0.079 0.000 0.960 279 D HN 0.261 nan 8.370 nan 0.000 0.509 280 Q N -1.024 118.865 119.800 0.148 0.000 2.339 280 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 280 Q C 1.472 177.582 176.000 0.184 0.000 0.925 280 Q CA 0.297 56.181 55.803 0.135 0.000 0.898 280 Q CB 0.186 28.997 28.738 0.122 0.000 1.013 280 Q HN 0.284 nan 8.270 nan 0.000 0.504 281 Y N 1.167 121.537 120.300 0.117 0.000 2.206 281 Y HA -0.007 4.542 4.550 -0.000 0.000 0.292 281 Y C 2.079 177.973 175.900 -0.009 0.000 1.123 281 Y CA 1.143 59.312 58.100 0.114 0.000 1.142 281 Y CB 0.303 38.946 38.460 0.305 0.000 1.006 281 Y HN -0.189 nan 8.280 nan 0.000 0.518 282 R N -0.032 120.526 120.500 0.098 0.000 2.339 282 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 282 R C 1.510 177.789 176.300 -0.035 0.000 1.018 282 R CA 0.737 56.819 56.100 -0.029 0.000 1.036 282 R CB -0.116 30.187 30.300 0.006 0.000 0.899 282 R HN 0.453 nan 8.270 nan 0.000 0.473 283 A N -0.872 121.947 122.820 -0.002 0.000 2.265 283 A HA 0.532 4.852 4.320 -0.000 0.000 0.226 283 A C 0.545 178.130 177.584 0.002 0.000 1.937 283 A CA 0.644 52.684 52.037 0.006 0.000 0.771 283 A CB 0.164 19.180 19.000 0.028 0.000 1.421 283 A HN 0.289 nan 8.150 nan 0.000 0.570 284 G N -3.147 105.666 108.800 0.021 0.000 1.834 284 G HA2 0.553 4.513 3.960 -0.000 0.000 0.247 284 G HA3 0.553 4.513 3.960 -0.000 0.000 0.247 284 G C 0.237 175.155 174.900 0.030 0.000 1.691 284 G CA 0.525 45.640 45.100 0.024 0.000 0.922 284 G HN 1.885 nan 8.290 nan 0.000 0.682 285 G N 0.210 109.034 108.800 0.039 0.000 2.370 285 G HA2 0.033 3.993 3.960 -0.000 0.000 0.174 285 G HA3 0.033 3.993 3.960 -0.000 0.000 0.174 285 G C 0.021 174.958 174.900 0.061 0.000 1.002 285 G CA 0.150 45.270 45.100 0.034 0.000 0.730 285 G HN 1.375 nan 8.290 nan 0.000 0.497 286 L N 3.095 124.383 121.223 0.108 0.000 2.426 286 L HA 0.616 4.956 4.340 -0.000 0.000 0.255 286 L C 1.033 178.053 176.870 0.251 0.000 1.080 286 L CA 0.238 55.179 54.840 0.168 0.000 0.960 286 L CB 0.002 42.195 42.059 0.223 0.000 1.326 286 L HN 0.221 nan 8.230 nan 0.000 0.441 287 G N 1.859 110.759 108.800 0.168 0.000 2.569 287 G HA2 0.126 4.086 3.960 -0.000 0.000 0.249 287 G HA3 0.126 4.086 3.960 -0.000 0.000 0.249 287 G C 0.659 175.721 174.900 0.271 0.000 1.216 287 G CA -0.390 44.815 45.100 0.174 0.000 0.845 287 G HN 0.627 nan 8.290 nan 0.000 0.568 288 D N 0.340 120.936 120.400 0.327 0.000 2.228 288 D HA -0.164 4.476 4.640 -0.000 0.000 0.203 288 D C 2.627 179.014 176.300 0.146 0.000 0.988 288 D CA 0.992 55.177 54.000 0.308 0.000 0.864 288 D CB -0.246 40.717 40.800 0.271 0.000 0.928 288 D HN 0.176 nan 8.370 nan 0.000 0.469 289 V N 1.094 121.069 119.914 0.102 0.000 2.220 289 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 289 V C 2.320 178.449 176.094 0.058 0.000 1.049 289 V CA 1.744 64.078 62.300 0.058 0.000 1.003 289 V CB -0.544 31.301 31.823 0.037 0.000 0.634 289 V HN 0.016 nan 8.190 nan 0.000 0.444 290 K N 0.098 120.539 120.400 0.069 0.000 2.097 290 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 290 K C 1.975 178.613 176.600 0.064 0.000 1.049 290 K CA 1.289 57.611 56.287 0.059 0.000 0.933 290 K CB -1.148 31.385 32.500 0.056 0.000 0.717 290 K HN 0.320 nan 8.250 nan 0.000 0.442 291 V N 1.343 121.304 119.914 0.080 0.000 2.214 291 V HA -0.361 3.759 4.120 -0.000 0.000 0.244 291 V C 1.758 177.848 176.094 -0.007 0.000 1.045 291 V CA 1.947 64.252 62.300 0.008 0.000 0.993 291 V CB -0.266 31.521 31.823 -0.059 0.000 0.633 291 V HN 0.336 nan 8.190 nan 0.000 0.449 292 K N -0.364 120.026 120.400 -0.017 0.000 2.052 292 K HA -0.336 3.984 4.320 -0.000 0.000 0.215 292 K C 2.220 178.820 176.600 -0.001 0.000 1.053 292 K CA 2.245 58.512 56.287 -0.033 0.000 0.934 292 K CB -0.501 31.988 32.500 -0.018 0.000 0.717 292 K HN 0.239 nan 8.250 nan 0.000 0.450 293 K N 0.636 121.053 120.400 0.027 0.000 2.207 293 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 293 K C 1.830 178.479 176.600 0.082 0.000 1.046 293 K CA 1.698 58.010 56.287 0.042 0.000 0.929 293 K CB -0.401 32.125 32.500 0.042 0.000 0.720 293 K HN 0.457 nan 8.250 nan 0.000 0.463 294 H N -1.479 117.569 119.070 -0.036 0.000 2.329 294 H HA -0.036 4.520 4.556 -0.000 0.000 0.306 294 H C 1.724 177.030 175.328 -0.037 0.000 1.062 294 H CA 0.997 57.024 56.048 -0.036 0.000 1.364 294 H CB 0.029 29.760 29.762 -0.052 0.000 1.409 294 H HN 0.142 nan 8.280 nan 0.000 0.519 295 L N 2.481 123.641 121.223 -0.105 0.000 2.456 295 L HA -0.167 4.173 4.340 -0.000 0.000 0.225 295 L C 1.994 178.797 176.870 -0.111 0.000 1.142 295 L CA 1.211 55.955 54.840 -0.159 0.000 0.796 295 L CB -0.729 41.263 42.059 -0.111 0.000 0.920 295 L HN 0.541 nan 8.230 nan 0.000 0.446 296 I N -3.388 117.141 120.570 -0.068 0.000 2.556 296 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 296 I C 1.987 178.078 176.117 -0.043 0.000 1.105 296 I CA 1.073 62.344 61.300 -0.048 0.000 1.436 296 I CB -0.959 37.028 38.000 -0.022 0.000 1.139 296 I HN 0.249 nan 8.210 nan 0.000 0.438 297 D N 1.991 122.380 120.400 -0.018 0.000 2.219 297 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 297 D C 1.864 178.146 176.300 -0.029 0.000 0.970 297 D CA 1.084 55.088 54.000 0.007 0.000 0.851 297 D CB -0.383 40.461 40.800 0.074 0.000 0.943 297 D HN 0.294 nan 8.370 nan 0.000 0.488 298 V N 0.411 120.254 119.914 -0.119 0.000 2.407 298 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 298 V C 2.476 178.515 176.094 -0.092 0.000 1.041 298 V CA 0.928 63.140 62.300 -0.147 0.000 1.040 298 V CB -0.471 31.163 31.823 -0.315 0.000 0.671 298 V HN 0.293 nan 8.190 nan 0.000 0.455 299 L N 0.128 121.277 121.223 -0.124 0.000 2.465 299 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 299 L C 1.937 178.752 176.870 -0.091 0.000 1.145 299 L CA 1.093 55.836 54.840 -0.161 0.000 0.834 299 L CB -0.491 41.458 42.059 -0.183 0.000 0.944 299 L HN 0.405 nan 8.230 nan 0.000 0.451 300 N N -0.464 118.204 118.700 -0.053 0.000 2.432 300 N HA -0.010 4.730 4.740 -0.000 0.000 0.174 300 N C 1.894 177.399 175.510 -0.008 0.000 1.037 300 N CA 0.726 53.761 53.050 -0.025 0.000 0.892 300 N CB 0.188 38.666 38.487 -0.015 0.000 1.049 300 N HN 0.144 nan 8.380 nan 0.000 0.442 301 G N -0.151 108.646 108.800 -0.004 0.000 2.408 301 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 301 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 301 G C 1.434 176.346 174.900 0.021 0.000 1.150 301 G CA 0.696 45.804 45.100 0.013 0.000 0.776 301 G HN 0.240 nan 8.290 nan 0.000 0.542 302 V N 0.025 119.953 119.914 0.024 0.000 2.535 302 V HA 0.084 4.204 4.120 -0.000 0.000 0.246 302 V C 2.622 178.740 176.094 0.040 0.000 1.045 302 V CA 1.039 63.370 62.300 0.053 0.000 1.058 302 V CB -0.055 31.835 31.823 0.112 0.000 0.689 302 V HN 0.208 nan 8.190 nan 0.000 0.461 303 L N 0.607 121.837 121.223 0.012 0.000 2.313 303 L HA 0.173 4.513 4.340 -0.000 0.000 0.214 303 L C 2.598 179.476 176.870 0.014 0.000 1.119 303 L CA 1.752 56.597 54.840 0.009 0.000 0.809 303 L CB -1.333 40.717 42.059 -0.014 0.000 0.933 303 L HN 0.357 nan 8.230 nan 0.000 0.449 304 A N 0.976 123.802 122.820 0.012 0.000 1.865 304 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 304 A C 0.092 177.685 177.584 0.015 0.000 1.191 304 A CA 2.066 54.110 52.037 0.011 0.000 0.623 304 A CB -1.950 17.056 19.000 0.010 0.000 0.826 304 A HN 0.371 nan 8.150 nan 0.000 0.444 305 P HA -0.185 nan 4.420 nan 0.000 0.213 305 P C 1.915 179.230 177.300 0.025 0.000 1.170 305 P CA 1.634 64.746 63.100 0.019 0.000 0.898 305 P CB -0.336 31.377 31.700 0.022 0.000 0.787 306 I N -0.785 119.804 120.570 0.032 0.000 2.264 306 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 306 I C 2.664 178.803 176.117 0.035 0.000 1.111 306 I CA 1.460 62.782 61.300 0.038 0.000 1.382 306 I CB -0.340 37.686 38.000 0.044 0.000 1.060 306 I HN -0.207 nan 8.210 nan 0.000 0.418 307 R N 0.105 120.621 120.500 0.027 0.000 2.241 307 R HA -0.120 4.220 4.340 -0.000 0.000 0.224 307 R C 1.860 178.173 176.300 0.022 0.000 1.101 307 R CA 1.899 58.013 56.100 0.023 0.000 0.995 307 R CB -0.153 30.156 30.300 0.015 0.000 0.870 307 R HN 0.503 nan 8.270 nan 0.000 0.463 308 T N -0.457 114.109 114.554 0.020 0.000 3.010 308 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 308 T C 1.606 176.315 174.700 0.015 0.000 1.047 308 T CA 0.371 62.478 62.100 0.011 0.000 1.140 308 T CB 0.089 68.959 68.868 0.003 0.000 0.885 308 T HN 0.280 nan 8.240 nan 0.000 0.464 309 R N 1.285 121.807 120.500 0.037 0.000 2.073 309 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 309 R C 2.644 179.026 176.300 0.136 0.000 1.134 309 R CA 1.140 57.284 56.100 0.074 0.000 0.952 309 R CB -0.341 30.031 30.300 0.121 0.000 0.850 309 R HN 0.275 nan 8.270 nan 0.000 0.433 310 R N 1.216 121.784 120.500 0.114 0.000 2.112 310 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 310 R C 2.275 178.629 176.300 0.091 0.000 1.137 310 R CA 1.930 58.096 56.100 0.110 0.000 0.944 310 R CB -0.448 29.885 30.300 0.056 0.000 0.857 310 R HN 0.257 nan 8.270 nan 0.000 0.435 311 A N 0.812 123.660 122.820 0.046 0.000 1.958 311 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 311 A C 1.852 179.436 177.584 0.000 0.000 1.178 311 A CA 2.162 54.210 52.037 0.020 0.000 0.642 311 A CB -0.483 18.520 19.000 0.005 0.000 0.816 311 A HN 0.670 nan 8.150 nan 0.000 0.453 312 E N -2.462 117.720 120.200 -0.030 0.000 2.318 312 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 312 E C 1.574 178.081 176.600 -0.155 0.000 0.998 312 E CA 0.722 57.052 56.400 -0.116 0.000 0.859 312 E CB -0.152 29.426 29.700 -0.203 0.000 0.812 312 E HN 0.767 nan 8.360 nan 0.000 0.492 313 Y N 1.334 121.618 120.300 -0.026 0.000 2.269 313 Y HA -0.004 4.546 4.550 -0.000 0.000 0.294 313 Y C 1.980 177.870 175.900 -0.018 0.000 1.120 313 Y CA 0.839 58.923 58.100 -0.028 0.000 1.159 313 Y CB 0.125 38.561 38.460 -0.041 0.000 1.024 313 Y HN -0.029 nan 8.280 nan 0.000 0.532 314 E N 0.053 120.340 120.200 0.146 0.000 2.118 314 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 314 E C 2.122 178.754 176.600 0.052 0.000 0.992 314 E CA 1.446 57.894 56.400 0.079 0.000 0.804 314 E CB -0.169 29.561 29.700 0.050 0.000 0.741 314 E HN 0.307 nan 8.360 nan 0.000 0.458 315 R N 0.756 121.274 120.500 0.031 0.000 2.235 315 R HA -0.097 4.243 4.340 -0.000 0.000 0.213 315 R C 0.111 176.415 176.300 0.006 0.000 1.059 315 R CA 1.059 57.163 56.100 0.007 0.000 0.997 315 R CB 0.337 30.628 30.300 -0.016 0.000 0.884 315 R HN -0.083 nan 8.270 nan 0.000 0.462 316 D N 0.349 120.763 120.400 0.023 0.000 2.441 316 D HA 0.156 4.796 4.640 -0.000 0.000 0.287 316 D C -1.783 174.575 176.300 0.097 0.000 1.198 316 D CA -2.473 51.546 54.000 0.031 0.000 0.894 316 D CB 1.604 42.386 40.800 -0.030 0.000 1.070 316 D HN 0.027 nan 8.370 nan 0.000 0.499 317 P HA -0.129 nan 4.420 nan 0.000 0.216 317 P C 0.616 177.963 177.300 0.078 0.000 1.150 317 P CA 0.945 64.088 63.100 0.071 0.000 0.837 317 P CB 0.548 32.273 31.700 0.043 0.000 0.786 318 D N -0.018 120.423 120.400 0.069 0.000 2.310 318 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 318 D C 1.997 178.354 176.300 0.095 0.000 0.965 318 D CA 1.057 55.097 54.000 0.066 0.000 0.879 318 D CB -0.245 40.583 40.800 0.047 0.000 0.921 318 D HN 0.219 nan 8.370 nan 0.000 0.510 319 A N 1.016 123.924 122.820 0.145 0.000 1.832 319 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 319 A C 2.388 180.081 177.584 0.182 0.000 1.204 319 A CA 1.010 53.174 52.037 0.212 0.000 0.606 319 A CB -1.019 18.221 19.000 0.400 0.000 0.849 319 A HN 0.140 nan 8.150 nan 0.000 0.445 320 V N -0.139 119.855 119.914 0.134 0.000 2.370 320 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 320 V C 2.365 178.535 176.094 0.127 0.000 1.068 320 V CA 2.611 64.952 62.300 0.068 0.000 1.061 320 V CB -0.520 31.307 31.823 0.006 0.000 0.656 320 V HN 0.559 nan 8.190 nan 0.000 0.455 321 L N 0.142 121.418 121.223 0.088 0.000 2.056 321 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 321 L C 2.587 179.490 176.870 0.056 0.000 1.078 321 L CA 2.184 57.056 54.840 0.055 0.000 0.749 321 L CB -0.760 41.322 42.059 0.039 0.000 0.901 321 L HN 0.225 nan 8.230 nan 0.000 0.433 322 R N -1.381 119.170 120.500 0.085 0.000 2.081 322 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 322 R C 2.310 178.669 176.300 0.098 0.000 1.131 322 R CA 1.994 58.140 56.100 0.077 0.000 0.960 322 R CB -0.628 29.726 30.300 0.089 0.000 0.856 322 R HN 0.474 nan 8.270 nan 0.000 0.436 323 F N 0.878 120.815 119.950 -0.022 0.000 2.063 323 F HA -0.327 4.200 4.527 -0.000 0.000 0.298 323 F C 2.058 177.822 175.800 -0.060 0.000 1.109 323 F CA 1.924 59.896 58.000 -0.047 0.000 1.212 323 F CB -0.221 38.733 39.000 -0.078 0.000 0.973 323 F HN -0.060 nan 8.300 nan 0.000 0.480 324 V N -1.291 118.459 119.914 -0.274 0.000 2.488 324 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 324 V C 2.271 178.233 176.094 -0.220 0.000 1.046 324 V CA 1.816 63.887 62.300 -0.381 0.000 1.053 324 V CB -1.567 30.125 31.823 -0.219 0.000 0.679 324 V HN 0.594 nan 8.190 nan 0.000 0.458 325 T N -0.792 113.695 114.554 -0.113 0.000 2.708 325 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 325 T C 1.792 176.445 174.700 -0.077 0.000 1.037 325 T CA 1.848 63.904 62.100 -0.072 0.000 1.146 325 T CB -0.701 68.150 68.868 -0.030 0.000 0.865 325 T HN 0.621 nan 8.240 nan 0.000 0.435 326 E N 1.057 121.214 120.200 -0.073 0.000 2.208 326 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 326 E C 2.489 179.020 176.600 -0.115 0.000 0.988 326 E CA 0.663 57.025 56.400 -0.063 0.000 0.828 326 E CB -0.427 29.256 29.700 -0.027 0.000 0.763 326 E HN 0.704 nan 8.360 nan 0.000 0.478 327 G N 0.416 109.093 108.800 -0.206 0.000 2.408 327 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 327 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 327 G C 1.626 176.374 174.900 -0.255 0.000 1.156 327 G CA 0.891 45.809 45.100 -0.304 0.000 0.793 327 G HN 0.145 nan 8.290 nan 0.000 0.535 328 T N 1.653 116.090 114.554 -0.194 0.000 2.708 328 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 328 T C 2.819 177.491 174.700 -0.047 0.000 1.037 328 T CA 1.547 63.581 62.100 -0.110 0.000 1.146 328 T CB -0.351 68.469 68.868 -0.080 0.000 0.865 328 T HN 0.334 nan 8.240 nan 0.000 0.435 329 A N 1.434 124.226 122.820 -0.046 0.000 1.972 329 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 329 A C 2.264 179.850 177.584 0.002 0.000 1.169 329 A CA 1.693 53.723 52.037 -0.012 0.000 0.635 329 A CB -0.532 18.459 19.000 -0.015 0.000 0.810 329 A HN 0.432 nan 8.150 nan 0.000 0.446 330 R N -0.580 119.901 120.500 -0.031 0.000 2.062 330 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 330 R C 2.318 178.662 176.300 0.072 0.000 1.136 330 R CA 1.574 57.670 56.100 -0.006 0.000 0.948 330 R CB -0.758 29.490 30.300 -0.088 0.000 0.845 330 R HN 0.416 nan 8.270 nan 0.000 0.430 331 G N 0.767 109.588 108.800 0.035 0.000 2.446 331 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.217 331 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.217 331 G C 1.551 176.625 174.900 0.290 0.000 1.168 331 G CA 0.800 46.017 45.100 0.194 0.000 0.771 331 G HN 0.355 nan 8.290 nan 0.000 0.551 332 R N 0.631 121.243 120.500 0.186 0.000 2.127 332 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 332 R C 2.385 178.758 176.300 0.122 0.000 1.134 332 R CA 1.829 58.024 56.100 0.159 0.000 0.975 332 R CB -0.314 30.038 30.300 0.087 0.000 0.865 332 R HN 0.572 nan 8.270 nan 0.000 0.447 333 E N -0.333 119.930 120.200 0.104 0.000 2.085 333 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 333 E C 1.674 178.326 176.600 0.087 0.000 0.994 333 E CA 1.747 58.194 56.400 0.078 0.000 0.801 333 E CB 0.112 29.852 29.700 0.068 0.000 0.743 333 E HN 0.251 nan 8.360 nan 0.000 0.453 334 V N 1.223 121.217 119.914 0.133 0.000 2.255 334 V HA -0.185 3.935 4.120 -0.000 0.000 0.243 334 V C 2.541 178.696 176.094 0.101 0.000 1.038 334 V CA 1.700 64.071 62.300 0.119 0.000 1.008 334 V CB -0.994 30.920 31.823 0.152 0.000 0.645 334 V HN 0.458 nan 8.190 nan 0.000 0.449 335 A N 0.152 123.076 122.820 0.173 0.000 1.986 335 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 335 A C 2.354 179.920 177.584 -0.030 0.000 1.171 335 A CA 2.314 54.364 52.037 0.022 0.000 0.640 335 A CB -0.711 18.293 19.000 0.007 0.000 0.811 335 A HN 0.607 nan 8.150 nan 0.000 0.451 336 A N -0.932 121.896 122.820 0.013 0.000 1.897 336 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 336 A C 2.109 179.684 177.584 -0.015 0.000 1.181 336 A CA 1.341 53.374 52.037 -0.005 0.000 0.620 336 A CB -0.418 18.592 19.000 0.016 0.000 0.821 336 A HN 0.561 nan 8.150 nan 0.000 0.443 337 Q N -0.191 119.608 119.800 -0.001 0.000 2.061 337 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 337 Q C 2.149 178.131 176.000 -0.031 0.000 0.984 337 Q CA 2.096 57.895 55.803 -0.008 0.000 0.846 337 Q CB -1.167 27.572 28.738 0.003 0.000 0.902 337 Q HN 0.628 nan 8.270 nan 0.000 0.421 338 T N 2.646 117.171 114.554 -0.048 0.000 2.614 338 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 338 T C 1.968 176.607 174.700 -0.101 0.000 1.055 338 T CA 0.813 62.863 62.100 -0.083 0.000 1.162 338 T CB -0.263 68.533 68.868 -0.120 0.000 0.863 338 T HN 0.085 nan 8.240 nan 0.000 0.414 339 L N 1.131 122.288 121.223 -0.111 0.000 2.051 339 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 339 L C 2.907 179.712 176.870 -0.108 0.000 1.076 339 L CA 2.186 56.959 54.840 -0.112 0.000 0.758 339 L CB -1.891 40.111 42.059 -0.095 0.000 0.890 339 L HN 0.437 nan 8.230 nan 0.000 0.433 340 G N -1.242 107.511 108.800 -0.078 0.000 2.446 340 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 340 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 340 G C 1.485 176.343 174.900 -0.069 0.000 1.168 340 G CA 0.281 45.340 45.100 -0.067 0.000 0.771 340 G HN 0.370 nan 8.290 nan 0.000 0.551 341 Q N 0.060 119.830 119.800 -0.051 0.000 2.046 341 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 341 Q C 3.015 179.000 176.000 -0.026 0.000 0.975 341 Q CA 1.007 56.794 55.803 -0.027 0.000 0.836 341 Q CB -0.779 27.949 28.738 -0.016 0.000 0.896 341 Q HN 0.386 nan 8.270 nan 0.000 0.428 342 V N 1.506 121.387 119.914 -0.056 0.000 2.219 342 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 342 V C 2.467 178.502 176.094 -0.099 0.000 1.053 342 V CA 2.232 64.521 62.300 -0.018 0.000 1.009 342 V CB -0.604 31.150 31.823 -0.115 0.000 0.636 342 V HN 0.378 nan 8.190 nan 0.000 0.445 343 R N -0.645 119.719 120.500 -0.226 0.000 2.134 343 R HA -0.279 4.061 4.340 -0.000 0.000 0.248 343 R C 2.500 178.649 176.300 -0.252 0.000 1.143 343 R CA 2.315 58.187 56.100 -0.379 0.000 0.957 343 R CB -0.508 29.367 30.300 -0.707 0.000 0.867 343 R HN 0.454 nan 8.270 nan 0.000 0.441 344 R N 0.381 120.799 120.500 -0.137 0.000 2.062 344 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 344 R C 2.329 178.598 176.300 -0.050 0.000 1.136 344 R CA 1.464 57.545 56.100 -0.031 0.000 0.948 344 R CB -0.306 29.996 30.300 0.004 0.000 0.845 344 R HN 0.262 nan 8.270 nan 0.000 0.430 345 A N 1.141 123.941 122.820 -0.033 0.000 1.859 345 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 345 A C 2.178 179.660 177.584 -0.170 0.000 1.198 345 A CA 2.033 54.067 52.037 -0.006 0.000 0.629 345 A CB -0.652 18.443 19.000 0.159 0.000 0.830 345 A HN 0.405 nan 8.150 nan 0.000 0.446 346 M N -1.463 117.882 119.600 -0.425 0.000 2.706 346 M HA -0.043 4.437 4.480 -0.000 0.000 0.251 346 M C 0.050 176.118 176.300 -0.386 0.000 1.070 346 M CA 0.549 55.349 55.300 -0.834 0.000 1.073 346 M CB -0.099 31.912 32.600 -0.982 0.000 1.449 346 M HN 0.265 nan 8.290 nan 0.000 0.531 347 R N 0.502 120.887 120.500 -0.192 0.000 3.261 347 R HA -0.131 4.209 4.340 -0.000 0.000 0.257 347 R C -1.182 175.093 176.300 -0.042 0.000 1.014 347 R CA 0.239 56.294 56.100 -0.075 0.000 0.681 347 R CB -2.614 27.663 30.300 -0.038 0.000 1.155 347 R HN 0.228 nan 8.270 nan 0.000 0.424 348 L N 0.798 121.999 121.223 -0.035 0.000 2.380 348 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 348 L C 0.872 177.852 176.870 0.183 0.000 1.138 348 L CA -0.258 54.621 54.840 0.066 0.000 0.832 348 L CB 0.011 42.084 42.059 0.024 0.000 1.124 348 L HN 0.185 nan 8.230 nan 0.000 0.454 349 F N 3.958 123.945 119.950 0.061 0.000 2.514 349 F HA 0.290 4.817 4.527 -0.000 0.000 0.399 349 F C 1.261 177.045 175.800 -0.027 0.000 1.011 349 F CA 1.303 59.316 58.000 0.022 0.000 1.109 349 F CB -0.170 38.838 39.000 0.013 0.000 0.980 349 F HN 0.708 nan 8.300 nan 0.000 0.538 350 G N 3.401 111.755 108.800 -0.744 0.000 2.179 350 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 350 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 350 G C 0.069 174.552 174.900 -0.694 0.000 0.990 350 G CA -0.002 44.645 45.100 -0.755 0.000 0.646 350 G HN 0.803 nan 8.290 nan 0.000 0.517 351 H N 0.000 118.964 119.070 -0.176 0.000 2.539 351 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 351 H CA 0.000 55.982 56.048 -0.110 0.000 1.023 351 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 351 H HN 0.000 nan 8.280 nan 0.000 0.496