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 1v1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEVVTAGEP LVALVPQEPG HLRGKRLLEV YVGGAEVNVA VALARLGVKV DATA SEQUENCE GFVGRVGEDE LGAMVEERLR AEGVDLTHFR RAPGFTGLYL REYLPLGQGR DATA SEQUENCE VFYYRKGSAG SALAPGAFDP DYLEGVRFLH LSGITPALSP EARAFSLWAM DATA SEQUENCE EEAKRRGVRV SLDVNYRQTL WSPEEARGFL ERALPGVDLL FLSEEEAELL DATA SEQUENCE FGRVEEALRA LSAPEVVLKR GAKGAWAFVD GRRVEGSAFA VEAVDPVGAG DATA SEQUENCE DAFAAGYLAG AVWGLPVEER LRLANLLGAS VAASRGDHEG APYREDLEVL DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 L N 4.072 125.306 121.223 0.018 0.000 2.467 2 L HA 0.180 4.521 4.340 0.002 0.000 0.270 2 L C 0.840 177.705 176.870 -0.009 0.000 1.205 2 L CA 0.348 55.181 54.840 -0.012 0.000 0.828 2 L CB 0.585 42.586 42.059 -0.096 0.000 1.101 2 L HN 0.844 nan 8.230 nan 0.000 0.479 3 E N 0.805 121.012 120.200 0.012 0.000 2.256 3 E HA 0.137 4.487 4.350 0.002 0.000 0.198 3 E C -0.563 176.072 176.600 0.058 0.000 0.908 3 E CA 0.284 56.712 56.400 0.046 0.000 0.915 3 E CB 0.872 30.624 29.700 0.088 0.000 0.890 3 E HN 0.352 nan 8.360 nan 0.000 0.484 4 V N 1.683 121.615 119.914 0.031 0.000 2.735 4 V HA 0.362 4.483 4.120 0.002 0.000 0.310 4 V C -0.694 175.381 176.094 -0.032 0.000 1.061 4 V CA -0.855 61.469 62.300 0.041 0.000 0.913 4 V CB 2.325 34.161 31.823 0.021 0.000 1.005 4 V HN -0.119 nan 8.190 nan 0.000 0.428 5 V N 2.806 122.700 119.914 -0.034 0.000 2.525 5 V HA 0.660 4.781 4.120 0.002 0.000 0.299 5 V C -0.119 175.968 176.094 -0.012 0.000 1.034 5 V CA -0.255 61.980 62.300 -0.108 0.000 0.863 5 V CB 1.981 33.637 31.823 -0.278 0.000 0.999 5 V HN 0.980 nan 8.190 nan 0.000 0.423 6 T N 3.081 117.643 114.554 0.013 0.000 2.930 6 T HA 0.932 5.283 4.350 0.002 0.000 0.290 6 T C -0.731 173.910 174.700 -0.099 0.000 1.052 6 T CA 0.128 62.271 62.100 0.072 0.000 1.017 6 T CB 1.927 70.915 68.868 0.201 0.000 1.137 6 T HN 1.294 nan 8.240 nan 0.000 0.511 7 A N 0.655 123.439 122.820 -0.060 0.000 2.594 7 A HA 0.954 5.275 4.320 0.002 0.000 0.295 7 A C -0.017 177.553 177.584 -0.024 0.000 1.071 7 A CA -0.023 51.891 52.037 -0.205 0.000 0.685 7 A CB 1.260 20.350 19.000 0.149 0.000 1.285 7 A HN 1.746 nan 8.150 nan 0.000 0.405 8 G N -0.293 108.451 108.800 -0.093 0.000 2.344 8 G HA2 0.452 4.413 3.960 0.002 0.000 0.282 8 G HA3 0.452 4.413 3.960 0.002 0.000 0.282 8 G C -1.403 173.575 174.900 0.130 0.000 1.281 8 G CA -0.044 45.102 45.100 0.077 0.000 0.877 8 G HN 1.016 nan 8.290 nan 0.000 0.494 9 E N 0.905 121.185 120.200 0.133 0.000 2.134 9 E HA 0.595 4.946 4.350 0.002 0.000 0.278 9 E C -2.404 174.317 176.600 0.201 0.000 0.959 9 E CA -1.759 54.721 56.400 0.132 0.000 0.783 9 E CB 1.682 31.390 29.700 0.013 0.000 1.095 9 E HN 0.143 nan 8.360 nan 0.000 0.399 10 P HA 0.268 nan 4.420 nan 0.000 0.277 10 P C -0.951 176.442 177.300 0.155 0.000 1.240 10 P CA -0.270 62.946 63.100 0.193 0.000 0.798 10 P CB 0.806 32.633 31.700 0.212 0.000 0.979 11 L N 0.559 121.875 121.223 0.156 0.000 2.415 11 L HA 0.526 4.867 4.340 0.002 0.000 0.256 11 L C -0.884 176.133 176.870 0.245 0.000 1.010 11 L CA -1.270 53.700 54.840 0.216 0.000 0.826 11 L CB 2.384 44.585 42.059 0.237 0.000 1.405 11 L HN -0.004 nan 8.230 nan 0.000 0.410 12 V N 1.355 121.422 119.914 0.256 0.000 2.398 12 V HA 0.636 4.757 4.120 0.002 0.000 0.286 12 V C 0.130 176.286 176.094 0.105 0.000 1.026 12 V CA -0.485 61.913 62.300 0.162 0.000 0.868 12 V CB 1.602 33.483 31.823 0.097 0.000 0.982 12 V HN 0.803 nan 8.190 nan 0.000 0.443 13 A N 6.555 129.366 122.820 -0.016 0.000 2.274 13 A HA 0.815 5.136 4.320 0.002 0.000 0.309 13 A C -0.655 176.781 177.584 -0.246 0.000 1.226 13 A CA -0.456 51.321 52.037 -0.433 0.000 0.853 13 A CB 0.383 19.224 19.000 -0.265 0.000 1.146 13 A HN 0.814 nan 8.150 nan 0.000 0.518 14 L N 3.713 124.729 121.223 -0.345 0.000 2.276 14 L HA 0.521 4.862 4.340 0.002 0.000 0.286 14 L C -0.901 175.883 176.870 -0.145 0.000 1.024 14 L CA -0.635 54.096 54.840 -0.182 0.000 0.826 14 L CB 1.257 43.221 42.059 -0.157 0.000 1.211 14 L HN 0.409 nan 8.230 nan 0.000 0.422 15 V N 4.326 124.219 119.914 -0.034 0.000 2.656 15 V HA 0.485 4.606 4.120 0.002 0.000 0.307 15 V C -2.092 174.024 176.094 0.036 0.000 1.051 15 V CA -1.745 60.566 62.300 0.019 0.000 0.893 15 V CB 2.203 34.117 31.823 0.151 0.000 0.999 15 V HN 0.543 nan 8.190 nan 0.000 0.426 16 P HA 0.144 nan 4.420 nan 0.000 0.272 16 P C 0.089 177.427 177.300 0.064 0.000 1.230 16 P CA -0.158 62.957 63.100 0.025 0.000 0.788 16 P CB 1.012 32.721 31.700 0.016 0.000 0.949 17 Q N 0.045 119.871 119.800 0.043 0.000 2.170 17 Q HA -0.097 4.244 4.340 0.002 0.000 0.203 17 Q C 0.997 177.033 176.000 0.059 0.000 0.976 17 Q CA 1.602 57.436 55.803 0.052 0.000 0.858 17 Q CB 0.160 28.913 28.738 0.026 0.000 0.907 17 Q HN 0.664 nan 8.270 nan 0.000 0.433 18 E N -0.687 119.545 120.200 0.054 0.000 2.459 18 E HA 0.473 4.823 4.350 0.002 0.000 0.275 18 E C -2.800 173.839 176.600 0.064 0.000 0.987 18 E CA -2.320 54.111 56.400 0.052 0.000 0.828 18 E CB 0.790 30.507 29.700 0.029 0.000 1.428 18 E HN -0.257 nan 8.360 nan 0.000 0.457 19 P HA 0.376 nan 4.420 nan 0.000 0.272 19 P C -0.279 177.026 177.300 0.007 0.000 1.248 19 P CA 1.066 64.200 63.100 0.057 0.000 0.799 19 P CB 0.180 31.895 31.700 0.026 0.000 0.997 20 G N -1.259 107.513 108.800 -0.046 0.000 2.525 20 G HA2 -0.051 3.910 3.960 0.002 0.000 0.685 20 G HA3 -0.051 3.910 3.960 0.002 0.000 0.685 20 G C -1.222 173.606 174.900 -0.119 0.000 1.285 20 G CA -0.956 44.065 45.100 -0.131 0.000 0.849 20 G HN 0.592 nan 8.290 nan 0.000 0.653 21 H N 1.160 120.249 119.070 0.031 0.000 3.001 21 H HA 0.093 4.650 4.556 0.001 0.000 0.334 21 H C 1.673 176.994 175.328 -0.011 0.000 1.034 21 H CA 0.286 56.346 56.048 0.019 0.000 1.420 21 H CB 1.078 30.848 29.762 0.013 0.000 1.405 21 H HN 0.352 nan 8.280 nan 0.000 0.593 22 L N 3.508 124.775 121.223 0.073 0.000 2.013 22 L HA -0.248 4.093 4.340 0.002 0.000 0.212 22 L C 2.799 179.646 176.870 -0.039 0.000 1.073 22 L CA 1.873 56.694 54.840 -0.032 0.000 0.753 22 L CB -0.615 41.347 42.059 -0.161 0.000 0.890 22 L HN 0.675 nan 8.230 nan 0.000 0.432 23 R N -0.832 119.648 120.500 -0.034 0.000 2.261 23 R HA -0.125 4.216 4.340 0.002 0.000 0.236 23 R C 1.654 177.945 176.300 -0.015 0.000 1.141 23 R CA 1.488 57.562 56.100 -0.044 0.000 1.001 23 R CB -0.820 29.450 30.300 -0.050 0.000 0.866 23 R HN 0.394 nan 8.270 nan 0.000 0.468 24 G N 0.563 109.375 108.800 0.021 0.000 3.126 24 G HA2 0.068 4.029 3.960 0.002 0.000 0.224 24 G HA3 0.068 4.029 3.960 0.002 0.000 0.224 24 G C -0.196 174.708 174.900 0.007 0.000 1.142 24 G CA -0.456 44.658 45.100 0.022 0.000 0.759 24 G HN 0.022 nan 8.290 nan 0.000 0.550 25 K N 0.392 120.789 120.400 -0.005 0.000 2.218 25 K HA 0.428 4.749 4.320 0.002 0.000 0.276 25 K C 0.405 176.989 176.600 -0.026 0.000 1.022 25 K CA -0.427 55.852 56.287 -0.014 0.000 0.946 25 K CB 1.732 34.219 32.500 -0.022 0.000 1.000 25 K HN -0.084 nan 8.250 nan 0.000 0.468 26 R N 0.576 121.061 120.500 -0.024 0.000 2.419 26 R HA 0.373 4.714 4.340 0.002 0.000 0.235 26 R C -0.063 176.216 176.300 -0.035 0.000 0.899 26 R CA 0.103 56.185 56.100 -0.029 0.000 1.048 26 R CB 0.429 30.715 30.300 -0.022 0.000 1.182 26 R HN 0.382 nan 8.270 nan 0.000 0.544 27 L N 0.611 121.813 121.223 -0.034 0.000 2.445 27 L HA 0.554 4.895 4.340 0.002 0.000 0.262 27 L C -1.371 175.471 176.870 -0.046 0.000 0.974 27 L CA -0.765 54.050 54.840 -0.042 0.000 0.822 27 L CB 2.532 44.571 42.059 -0.035 0.000 1.339 27 L HN -0.151 nan 8.230 nan 0.000 0.409 28 L N 1.811 122.996 121.223 -0.063 0.000 2.401 28 L HA 0.511 4.852 4.340 0.002 0.000 0.266 28 L C -0.697 176.109 176.870 -0.106 0.000 0.991 28 L CA -0.820 53.977 54.840 -0.071 0.000 0.818 28 L CB 2.492 44.501 42.059 -0.083 0.000 1.321 28 L HN 0.559 nan 8.230 nan 0.000 0.413 29 E N 1.668 121.799 120.200 -0.114 0.000 2.283 29 E HA 0.385 4.736 4.350 0.002 0.000 0.278 29 E C -1.030 175.341 176.600 -0.382 0.000 1.027 29 E CA -0.678 55.565 56.400 -0.263 0.000 0.843 29 E CB 2.147 31.717 29.700 -0.216 0.000 1.062 29 E HN 0.166 nan 8.360 nan 0.000 0.401 30 V N 3.938 123.553 119.914 -0.497 0.000 2.394 30 V HA 0.277 4.398 4.120 0.002 0.000 0.282 30 V C -0.940 174.820 176.094 -0.556 0.000 1.031 30 V CA -0.502 61.570 62.300 -0.381 0.000 0.881 30 V CB -0.220 31.468 31.823 -0.224 0.000 0.982 30 V HN 0.555 nan 8.190 nan 0.000 0.451 31 Y N 2.319 122.567 120.300 -0.087 0.000 2.576 31 Y HA 0.594 5.145 4.550 0.002 0.000 0.346 31 Y C -0.061 175.793 175.900 -0.077 0.000 1.018 31 Y CA -1.052 56.990 58.100 -0.097 0.000 1.050 31 Y CB 2.169 40.558 38.460 -0.119 0.000 1.280 31 Y HN 0.293 nan 8.280 nan 0.000 0.474 32 V N 2.643 122.606 119.914 0.081 0.000 2.364 32 V HA 0.672 4.793 4.120 0.002 0.000 0.272 32 V C 0.303 176.408 176.094 0.018 0.000 1.036 32 V CA 0.039 62.372 62.300 0.055 0.000 0.880 32 V CB 0.592 32.455 31.823 0.066 0.000 0.991 32 V HN 0.953 nan 8.190 nan 0.000 0.460 33 G N 2.998 111.873 108.800 0.124 0.000 3.119 33 G HA2 0.784 4.745 3.960 0.002 0.000 0.206 33 G HA3 0.784 4.745 3.960 0.002 0.000 0.206 33 G C 0.014 174.997 174.900 0.138 0.000 1.313 33 G CA -0.593 44.600 45.100 0.156 0.000 1.010 33 G HN 1.496 nan 8.290 nan 0.000 0.578 34 G N -2.047 106.826 108.800 0.121 0.000 3.435 34 G HA2 0.421 4.382 3.960 0.002 0.000 0.683 34 G HA3 0.421 4.382 3.960 0.002 0.000 0.683 34 G C 0.754 175.712 174.900 0.096 0.000 1.189 34 G CA 0.511 45.664 45.100 0.090 0.000 1.069 34 G HN 1.770 nan 8.290 nan 0.000 0.508 35 A N 2.204 125.070 122.820 0.076 0.000 1.883 35 A HA -0.191 4.130 4.320 0.002 0.000 0.222 35 A C 2.155 179.818 177.584 0.131 0.000 1.339 35 A CA 2.792 54.883 52.037 0.089 0.000 0.692 35 A CB -0.540 18.505 19.000 0.075 0.000 0.845 35 A HN 1.173 nan 8.150 nan 0.000 0.467 36 E N -0.446 119.878 120.200 0.207 0.000 2.338 36 E HA -0.007 4.344 4.350 0.002 0.000 0.197 36 E C 1.755 178.531 176.600 0.293 0.000 1.007 36 E CA 0.924 57.507 56.400 0.305 0.000 0.849 36 E CB -0.395 29.531 29.700 0.376 0.000 0.774 36 E HN 0.452 nan 8.360 nan 0.000 0.506 37 V N 1.351 121.343 119.914 0.129 0.000 2.379 37 V HA -0.207 3.914 4.120 0.002 0.000 0.245 37 V C 1.667 177.671 176.094 -0.150 0.000 1.044 37 V CA 1.499 63.646 62.300 -0.255 0.000 1.036 37 V CB -0.488 31.166 31.823 -0.282 0.000 0.664 37 V HN 0.276 nan 8.190 nan 0.000 0.453 38 N N 0.915 119.623 118.700 0.013 0.000 2.084 38 N HA -0.135 4.606 4.740 0.002 0.000 0.190 38 N C 1.855 177.295 175.510 -0.117 0.000 1.030 38 N CA 1.676 54.741 53.050 0.025 0.000 0.849 38 N CB -0.625 37.925 38.487 0.105 0.000 1.012 38 N HN 0.422 nan 8.380 nan 0.000 0.423 39 V N 1.536 121.403 119.914 -0.079 0.000 2.343 39 V HA -0.175 3.946 4.120 0.002 0.000 0.247 39 V C 2.530 178.530 176.094 -0.157 0.000 1.051 39 V CA 1.753 63.965 62.300 -0.147 0.000 1.036 39 V CB -1.210 30.522 31.823 -0.151 0.000 0.654 39 V HN 0.272 nan 8.190 nan 0.000 0.451 40 A N 0.299 123.062 122.820 -0.094 0.000 1.865 40 A HA -0.173 4.148 4.320 0.002 0.000 0.217 40 A C 2.420 179.889 177.584 -0.191 0.000 1.191 40 A CA 2.378 54.362 52.037 -0.088 0.000 0.623 40 A CB -0.867 18.120 19.000 -0.022 0.000 0.826 40 A HN 0.339 nan 8.150 nan 0.000 0.444 41 V N -0.093 119.635 119.914 -0.310 0.000 2.295 41 V HA -0.245 3.876 4.120 0.002 0.000 0.246 41 V C 3.072 178.963 176.094 -0.339 0.000 1.049 41 V CA 1.960 64.027 62.300 -0.389 0.000 1.024 41 V CB -1.420 29.979 31.823 -0.707 0.000 0.648 41 V HN 0.636 nan 8.190 nan 0.000 0.447 42 A N -0.320 122.312 122.820 -0.314 0.000 1.917 42 A HA -0.223 4.098 4.320 0.002 0.000 0.219 42 A C 2.257 179.701 177.584 -0.233 0.000 1.182 42 A CA 2.129 54.011 52.037 -0.258 0.000 0.633 42 A CB -0.589 18.286 19.000 -0.208 0.000 0.819 42 A HN 0.503 nan 8.150 nan 0.000 0.448 43 L N -1.126 119.969 121.223 -0.214 0.000 2.072 43 L HA -0.133 4.208 4.340 0.002 0.000 0.205 43 L C 3.104 179.901 176.870 -0.123 0.000 1.079 43 L CA 0.942 55.673 54.840 -0.181 0.000 0.752 43 L CB -0.436 41.517 42.059 -0.177 0.000 0.906 43 L HN 0.436 nan 8.230 nan 0.000 0.436 44 A N 0.116 122.855 122.820 -0.134 0.000 1.908 44 A HA -0.225 4.096 4.320 0.002 0.000 0.218 44 A C 2.322 179.834 177.584 -0.120 0.000 1.181 44 A CA 1.543 53.520 52.037 -0.099 0.000 0.627 44 A CB -0.512 18.419 19.000 -0.114 0.000 0.818 44 A HN 0.335 nan 8.150 nan 0.000 0.445 45 R N -0.530 119.824 120.500 -0.243 0.000 2.159 45 R HA -0.024 4.317 4.340 0.002 0.000 0.237 45 R C 1.369 177.558 176.300 -0.186 0.000 1.131 45 R CA 1.212 57.067 56.100 -0.408 0.000 0.982 45 R CB -0.422 29.419 30.300 -0.766 0.000 0.868 45 R HN 0.506 nan 8.270 nan 0.000 0.453 46 L N -0.505 120.674 121.223 -0.074 0.000 2.591 46 L HA 0.190 4.531 4.340 0.002 0.000 0.228 46 L C 1.116 178.114 176.870 0.213 0.000 1.133 46 L CA 0.371 55.271 54.840 0.101 0.000 0.880 46 L CB 0.203 42.327 42.059 0.108 0.000 1.033 46 L HN 0.447 nan 8.230 nan 0.000 0.450 47 G N 0.052 108.921 108.800 0.116 0.000 2.176 47 G HA2 -0.246 3.715 3.960 0.002 0.000 0.253 47 G HA3 -0.246 3.715 3.960 0.002 0.000 0.253 47 G C 0.251 175.250 174.900 0.165 0.000 0.979 47 G CA -0.021 45.156 45.100 0.127 0.000 0.641 47 G HN 0.102 nan 8.290 nan 0.000 0.530 48 V N 2.208 122.221 119.914 0.165 0.000 2.555 48 V HA 0.293 4.414 4.120 0.002 0.000 0.286 48 V C 0.758 176.893 176.094 0.067 0.000 1.044 48 V CA -0.537 61.850 62.300 0.144 0.000 1.026 48 V CB 1.414 33.254 31.823 0.030 0.000 0.981 48 V HN 0.213 nan 8.190 nan 0.000 0.480 49 K N 4.264 124.710 120.400 0.076 0.000 2.336 49 K HA 0.314 4.635 4.320 0.002 0.000 0.290 49 K C -0.477 176.137 176.600 0.023 0.000 1.067 49 K CA 0.209 56.524 56.287 0.048 0.000 0.962 49 K CB 1.073 33.604 32.500 0.053 0.000 1.008 49 K HN 0.461 nan 8.250 nan 0.000 0.467 50 V N 1.381 121.303 119.914 0.013 0.000 2.876 50 V HA 0.788 4.909 4.120 0.002 0.000 0.312 50 V C -0.412 175.699 176.094 0.029 0.000 1.085 50 V CA -0.602 61.698 62.300 0.001 0.000 0.945 50 V CB 2.230 34.045 31.823 -0.014 0.000 1.017 50 V HN 0.823 nan 8.190 nan 0.000 0.428 51 G N 3.525 112.338 108.800 0.021 0.000 2.481 51 G HA2 0.692 4.653 3.960 0.002 0.000 0.315 51 G HA3 0.692 4.653 3.960 0.002 0.000 0.315 51 G C -1.921 173.073 174.900 0.156 0.000 1.231 51 G CA -0.590 44.577 45.100 0.111 0.000 0.968 51 G HN 0.741 nan 8.290 nan 0.000 0.482 52 F N 2.086 122.075 119.950 0.065 0.000 2.493 52 F HA 0.617 5.144 4.527 0.001 0.000 0.329 52 F C -0.669 175.228 175.800 0.162 0.000 1.126 52 F CA -0.835 57.192 58.000 0.046 0.000 0.937 52 F CB 2.188 41.140 39.000 -0.079 0.000 1.146 52 F HN 0.320 nan 8.300 nan 0.000 0.442 53 V N 5.906 125.512 119.914 -0.514 0.000 2.398 53 V HA 0.917 5.038 4.120 0.002 0.000 0.286 53 V C 0.123 176.012 176.094 -0.343 0.000 1.026 53 V CA 0.152 62.327 62.300 -0.208 0.000 0.868 53 V CB 0.808 32.559 31.823 -0.119 0.000 0.982 53 V HN 1.079 nan 8.190 nan 0.000 0.443 54 G N 4.863 113.729 108.800 0.109 0.000 2.322 54 G HA2 0.612 4.573 3.960 0.002 0.000 0.295 54 G HA3 0.612 4.573 3.960 0.002 0.000 0.295 54 G C -1.871 173.139 174.900 0.184 0.000 1.369 54 G CA -0.925 44.284 45.100 0.181 0.000 0.821 54 G HN 0.512 nan 8.290 nan 0.000 0.536 55 R N -1.511 119.031 120.500 0.070 0.000 2.837 55 R HA 0.862 5.202 4.340 0.002 0.000 0.271 55 R C -0.060 176.228 176.300 -0.021 0.000 0.993 55 R CA -0.428 55.583 56.100 -0.149 0.000 0.931 55 R CB 2.111 32.319 30.300 -0.154 0.000 1.206 55 R HN 1.244 nan 8.270 nan 0.000 0.474 56 V N -1.769 118.077 119.914 -0.114 0.000 3.160 56 V HA 0.909 5.030 4.120 0.002 0.000 0.310 56 V C 0.202 176.263 176.094 -0.055 0.000 1.181 56 V CA -1.019 61.285 62.300 0.006 0.000 1.047 56 V CB 1.740 33.652 31.823 0.150 0.000 1.068 56 V HN 0.732 nan 8.190 nan 0.000 0.441 57 G N -0.451 108.338 108.800 -0.017 0.000 2.599 57 G HA2 0.476 4.437 3.960 0.002 0.000 0.264 57 G HA3 0.476 4.437 3.960 0.002 0.000 0.264 57 G C -0.094 174.813 174.900 0.011 0.000 1.200 57 G CA -0.498 44.594 45.100 -0.013 0.000 0.896 57 G HN 0.901 nan 8.290 nan 0.000 0.536 58 E N 0.534 120.742 120.200 0.014 0.000 2.422 58 E HA 0.122 4.472 4.350 0.002 0.000 0.267 58 E C -0.460 176.161 176.600 0.036 0.000 1.466 58 E CA -0.234 56.175 56.400 0.015 0.000 1.767 58 E CB 0.078 29.782 29.700 0.005 0.000 1.471 58 E HN 0.571 nan 8.360 nan 0.000 0.446 59 D N -1.366 119.066 120.400 0.052 0.000 2.650 59 D HA 0.120 4.761 4.640 0.002 0.000 0.255 59 D C 0.892 177.222 176.300 0.051 0.000 1.135 59 D CA -0.705 53.329 54.000 0.056 0.000 1.099 59 D CB 0.463 41.312 40.800 0.081 0.000 1.273 59 D HN -0.286 nan 8.370 nan 0.000 0.628 60 E N -0.455 119.771 120.200 0.043 0.000 2.152 60 E HA 0.009 4.360 4.350 0.002 0.000 0.192 60 E C 2.001 178.628 176.600 0.045 0.000 0.983 60 E CA 0.529 56.950 56.400 0.035 0.000 0.818 60 E CB -0.208 29.504 29.700 0.020 0.000 0.758 60 E HN 0.449 nan 8.360 nan 0.000 0.467 61 L N -0.094 121.162 121.223 0.055 0.000 2.109 61 L HA -0.023 4.318 4.340 0.002 0.000 0.207 61 L C 2.403 179.328 176.870 0.091 0.000 1.086 61 L CA 1.121 56.000 54.840 0.066 0.000 0.760 61 L CB -0.640 41.465 42.059 0.077 0.000 0.910 61 L HN 0.168 nan 8.230 nan 0.000 0.437 62 G N -0.269 108.591 108.800 0.100 0.000 2.408 62 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 62 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 62 G C 1.780 176.762 174.900 0.136 0.000 1.150 62 G CA 0.791 45.966 45.100 0.125 0.000 0.776 62 G HN 0.445 nan 8.290 nan 0.000 0.542 63 A N 0.709 123.586 122.820 0.095 0.000 1.877 63 A HA 0.014 4.335 4.320 0.002 0.000 0.216 63 A C 2.326 179.962 177.584 0.086 0.000 1.186 63 A CA 1.872 53.962 52.037 0.088 0.000 0.620 63 A CB -0.461 18.574 19.000 0.058 0.000 0.822 63 A HN 0.389 nan 8.150 nan 0.000 0.443 64 M N 0.020 119.661 119.600 0.068 0.000 2.082 64 M HA -0.170 4.311 4.480 0.002 0.000 0.258 64 M C 1.936 178.270 176.300 0.058 0.000 1.069 64 M CA 2.265 57.596 55.300 0.051 0.000 1.102 64 M CB -0.334 32.289 32.600 0.037 0.000 1.336 64 M HN 0.231 nan 8.290 nan 0.000 0.404 65 V N 0.603 120.565 119.914 0.080 0.000 2.295 65 V HA -0.298 3.823 4.120 0.002 0.000 0.246 65 V C 2.243 178.350 176.094 0.023 0.000 1.049 65 V CA 2.419 64.754 62.300 0.057 0.000 1.024 65 V CB -1.048 30.845 31.823 0.117 0.000 0.648 65 V HN 0.596 nan 8.190 nan 0.000 0.447 66 E N 0.047 120.332 120.200 0.141 0.000 2.070 66 E HA -0.272 4.079 4.350 0.002 0.000 0.197 66 E C 2.251 178.892 176.600 0.068 0.000 1.004 66 E CA 1.825 58.338 56.400 0.188 0.000 0.805 66 E CB -0.083 29.786 29.700 0.283 0.000 0.744 66 E HN 0.703 nan 8.360 nan 0.000 0.451 67 E N -0.125 120.111 120.200 0.059 0.000 2.031 67 E HA -0.244 4.107 4.350 0.002 0.000 0.193 67 E C 2.257 178.866 176.600 0.013 0.000 0.994 67 E CA 1.041 57.464 56.400 0.038 0.000 0.800 67 E CB -0.173 29.549 29.700 0.038 0.000 0.752 67 E HN 0.027 nan 8.360 nan 0.000 0.447 68 R N 1.638 122.142 120.500 0.007 0.000 2.096 68 R HA -0.152 4.189 4.340 0.002 0.000 0.240 68 R C 2.191 178.458 176.300 -0.055 0.000 1.139 68 R CA 1.468 57.569 56.100 0.002 0.000 0.952 68 R CB -0.917 29.403 30.300 0.032 0.000 0.854 68 R HN 0.171 nan 8.270 nan 0.000 0.436 69 L N 0.023 121.170 121.223 -0.128 0.000 2.046 69 L HA -0.101 4.240 4.340 0.002 0.000 0.208 69 L C 2.907 179.712 176.870 -0.108 0.000 1.077 69 L CA 1.891 56.608 54.840 -0.205 0.000 0.747 69 L CB -0.505 41.320 42.059 -0.391 0.000 0.896 69 L HN 0.260 nan 8.230 nan 0.000 0.432 70 R N 0.269 120.739 120.500 -0.050 0.000 2.073 70 R HA -0.112 4.229 4.340 0.002 0.000 0.229 70 R C 2.362 178.663 176.300 0.002 0.000 1.120 70 R CA 1.248 57.346 56.100 -0.003 0.000 0.967 70 R CB -0.196 30.121 30.300 0.029 0.000 0.862 70 R HN 0.317 nan 8.270 nan 0.000 0.436 71 A N 1.229 124.051 122.820 0.004 0.000 1.933 71 A HA -0.129 4.192 4.320 0.002 0.000 0.218 71 A C 1.760 179.355 177.584 0.017 0.000 1.175 71 A CA 1.320 53.368 52.037 0.019 0.000 0.628 71 A CB -0.294 18.723 19.000 0.028 0.000 0.814 71 A HN 0.336 nan 8.150 nan 0.000 0.444 72 E N -1.098 119.095 120.200 -0.012 0.000 2.482 72 E HA 0.097 4.448 4.350 0.002 0.000 0.196 72 E C 1.107 177.687 176.600 -0.034 0.000 1.047 72 E CA 0.676 57.056 56.400 -0.034 0.000 0.869 72 E CB -0.296 29.341 29.700 -0.106 0.000 0.836 72 E HN 0.816 nan 8.360 nan 0.000 0.520 73 G N 1.178 109.968 108.800 -0.016 0.000 2.182 73 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 73 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 73 G C 0.268 175.163 174.900 -0.009 0.000 1.042 73 G CA 0.342 45.441 45.100 -0.002 0.000 0.775 73 G HN 0.129 nan 8.290 nan 0.000 0.501 74 V N 0.350 120.248 119.914 -0.026 0.000 2.567 74 V HA 0.440 4.561 4.120 0.002 0.000 0.289 74 V C 0.622 176.741 176.094 0.040 0.000 1.049 74 V CA -0.853 61.440 62.300 -0.012 0.000 0.969 74 V CB 1.847 33.631 31.823 -0.065 0.000 0.995 74 V HN 0.384 nan 8.190 nan 0.000 0.471 75 D N 3.641 124.093 120.400 0.088 0.000 2.339 75 D HA 0.200 4.841 4.640 0.002 0.000 0.256 75 D C 0.081 176.492 176.300 0.184 0.000 1.214 75 D CA 0.035 54.116 54.000 0.135 0.000 0.877 75 D CB 1.096 42.007 40.800 0.185 0.000 1.111 75 D HN 0.481 nan 8.370 nan 0.000 0.478 76 L N 3.669 124.986 121.223 0.157 0.000 3.094 76 L HA 0.120 4.461 4.340 0.002 0.000 0.254 76 L C 1.919 178.874 176.870 0.141 0.000 1.298 76 L CA -0.316 54.665 54.840 0.235 0.000 1.050 76 L CB 0.228 42.458 42.059 0.285 0.000 1.420 76 L HN 0.290 nan 8.230 nan 0.000 0.548 77 T N -1.272 113.281 114.554 -0.003 0.000 2.803 77 T HA -0.148 4.203 4.350 0.002 0.000 0.269 77 T C 1.223 175.656 174.700 -0.445 0.000 1.052 77 T CA 1.439 63.370 62.100 -0.281 0.000 1.136 77 T CB -0.182 68.367 68.868 -0.532 0.000 0.864 77 T HN 0.383 nan 8.240 nan 0.000 0.467 78 H N -1.061 117.958 119.070 -0.085 0.000 2.475 78 H HA 0.353 4.910 4.556 0.002 0.000 0.276 78 H C -0.808 174.592 175.328 0.120 0.000 1.126 78 H CA -0.679 55.358 56.048 -0.019 0.000 1.023 78 H CB -0.119 29.602 29.762 -0.068 0.000 1.669 78 H HN 0.271 nan 8.280 nan 0.000 0.573 79 F N 2.232 122.243 119.950 0.102 0.000 2.480 79 F HA 0.546 5.074 4.527 0.002 0.000 0.329 79 F C -0.353 175.501 175.800 0.090 0.000 1.091 79 F CA -0.825 57.255 58.000 0.133 0.000 0.972 79 F CB 1.088 40.219 39.000 0.218 0.000 1.150 79 F HN 0.096 nan 8.300 nan 0.000 0.467 80 R N 3.494 123.415 120.500 -0.965 0.000 2.728 80 R HA 0.426 4.767 4.340 0.002 0.000 0.274 80 R C -1.849 174.071 176.300 -0.634 0.000 1.032 80 R CA -1.198 54.526 56.100 -0.627 0.000 0.866 80 R CB 1.064 31.222 30.300 -0.237 0.000 1.263 80 R HN 0.696 nan 8.270 nan 0.000 0.475 81 R N 0.885 121.185 120.500 -0.333 0.000 2.216 81 R HA 0.581 4.922 4.340 0.002 0.000 0.332 81 R C -0.849 175.367 176.300 -0.140 0.000 1.056 81 R CA 0.073 56.054 56.100 -0.197 0.000 0.901 81 R CB 1.346 31.598 30.300 -0.080 0.000 1.039 81 R HN 0.676 nan 8.270 nan 0.000 0.456 82 A N 5.748 128.488 122.820 -0.134 0.000 2.346 82 A HA 0.669 4.990 4.320 0.002 0.000 0.313 82 A C -2.503 175.039 177.584 -0.071 0.000 1.140 82 A CA -2.106 49.872 52.037 -0.098 0.000 0.826 82 A CB 1.074 20.006 19.000 -0.112 0.000 1.332 82 A HN 0.469 nan 8.150 nan 0.000 0.457 83 P HA 0.385 nan 4.420 nan 0.000 0.266 83 P C 0.581 177.856 177.300 -0.042 0.000 1.193 83 P CA 2.067 65.148 63.100 -0.031 0.000 0.770 83 P CB 0.499 32.185 31.700 -0.023 0.000 0.836 84 G N 1.181 109.980 108.800 -0.002 0.000 2.362 84 G HA2 0.159 4.120 3.960 0.002 0.000 0.517 84 G HA3 0.159 4.120 3.960 0.002 0.000 0.517 84 G C -1.354 173.584 174.900 0.063 0.000 1.256 84 G CA -0.528 44.571 45.100 -0.002 0.000 1.027 84 G HN 0.506 nan 8.290 nan 0.000 0.491 85 F N -1.268 118.691 119.950 0.015 0.000 2.598 85 F HA 0.881 5.409 4.527 0.002 0.000 0.327 85 F C 0.168 175.991 175.800 0.040 0.000 1.057 85 F CA -0.863 57.153 58.000 0.026 0.000 0.957 85 F CB 1.580 40.599 39.000 0.032 0.000 1.278 85 F HN 0.505 nan 8.300 nan 0.000 0.484 86 T N 1.627 116.327 114.554 0.243 0.000 2.767 86 T HA 0.527 4.878 4.350 0.002 0.000 0.288 86 T C 0.441 175.336 174.700 0.325 0.000 0.963 86 T CA -0.294 61.907 62.100 0.169 0.000 1.019 86 T CB 0.955 69.914 68.868 0.152 0.000 0.923 86 T HN 1.036 nan 8.240 nan 0.000 0.468 87 G N 2.340 111.291 108.800 0.250 0.000 2.544 87 G HA2 0.510 4.471 3.960 0.002 0.000 0.242 87 G HA3 0.510 4.471 3.960 0.002 0.000 0.242 87 G C -0.559 174.523 174.900 0.304 0.000 1.247 87 G CA -0.380 44.924 45.100 0.340 0.000 0.840 87 G HN 0.710 nan 8.290 nan 0.000 0.578 88 L N -0.615 120.819 121.223 0.352 0.000 2.403 88 L HA 0.949 5.290 4.340 0.002 0.000 0.253 88 L C -0.954 176.233 176.870 0.528 0.000 1.045 88 L CA -1.829 53.220 54.840 0.350 0.000 0.845 88 L CB 1.652 43.815 42.059 0.173 0.000 1.447 88 L HN 0.783 nan 8.230 nan 0.000 0.411 89 Y N -0.635 119.821 120.300 0.261 0.000 2.638 89 Y HA 0.867 5.417 4.550 0.001 0.000 0.335 89 Y C -2.151 173.877 175.900 0.213 0.000 1.155 89 Y CA -1.838 56.455 58.100 0.322 0.000 1.046 89 Y CB 1.235 39.915 38.460 0.367 0.000 1.303 89 Y HN 0.553 nan 8.280 nan 0.000 0.460 90 L N 3.320 124.687 121.223 0.240 0.000 2.343 90 L HA 0.603 4.944 4.340 0.002 0.000 0.278 90 L C 0.010 176.965 176.870 0.141 0.000 0.996 90 L CA -0.670 54.211 54.840 0.068 0.000 0.831 90 L CB 1.633 43.757 42.059 0.109 0.000 1.232 90 L HN 0.811 nan 8.230 nan 0.000 0.413 91 R N 1.947 122.415 120.500 -0.053 0.000 2.549 91 R HA 0.653 4.994 4.340 0.002 0.000 0.267 91 R C -0.638 175.587 176.300 -0.124 0.000 1.045 91 R CA -0.459 55.588 56.100 -0.090 0.000 1.115 91 R CB 1.108 31.271 30.300 -0.228 0.000 1.121 91 R HN 0.747 nan 8.270 nan 0.000 0.543 92 E N 2.529 122.595 120.200 -0.223 0.000 2.313 92 E HA 0.128 4.479 4.350 0.002 0.000 0.280 92 E C -1.918 174.570 176.600 -0.187 0.000 0.898 92 E CA -0.485 55.843 56.400 -0.119 0.000 0.803 92 E CB 0.917 30.681 29.700 0.106 0.000 1.286 92 E HN 0.618 nan 8.360 nan 0.000 0.401 93 Y N 4.392 124.708 120.300 0.028 0.000 2.342 93 Y HA 0.346 4.896 4.550 0.001 0.000 0.338 93 Y C 0.200 176.076 175.900 -0.040 0.000 0.965 93 Y CA -0.953 57.148 58.100 0.002 0.000 1.159 93 Y CB 1.222 39.682 38.460 0.001 0.000 1.157 93 Y HN 0.356 nan 8.280 nan 0.000 0.486 94 L N 6.049 127.345 121.223 0.122 0.000 2.395 94 L HA 0.218 4.559 4.340 0.002 0.000 0.269 94 L C -1.428 175.436 176.870 -0.009 0.000 1.133 94 L CA -1.808 53.020 54.840 -0.019 0.000 0.812 94 L CB 0.753 42.790 42.059 -0.035 0.000 1.125 94 L HN 0.444 nan 8.230 nan 0.000 0.452 95 P HA -0.228 nan 4.420 nan 0.000 0.219 95 P C 1.051 178.342 177.300 -0.015 0.000 1.158 95 P CA 1.584 64.666 63.100 -0.030 0.000 0.895 95 P CB 0.120 31.798 31.700 -0.037 0.000 0.792 96 L N -3.094 118.124 121.223 -0.007 0.000 2.685 96 L HA 0.309 4.650 4.340 0.002 0.000 0.233 96 L C 1.634 178.507 176.870 0.004 0.000 1.173 96 L CA 0.496 55.337 54.840 0.000 0.000 0.961 96 L CB -0.712 41.352 42.059 0.009 0.000 1.217 96 L HN 0.205 nan 8.230 nan 0.000 0.478 97 G N -0.434 108.370 108.800 0.007 0.000 2.358 97 G HA2 -0.285 3.676 3.960 0.002 0.000 0.224 97 G HA3 -0.285 3.676 3.960 0.002 0.000 0.224 97 G C 0.298 175.235 174.900 0.062 0.000 1.073 97 G CA -0.448 44.659 45.100 0.012 0.000 0.635 97 G HN 0.420 nan 8.290 nan 0.000 0.509 98 Q N 1.713 121.550 119.800 0.061 0.000 2.244 98 Q HA 0.518 4.859 4.340 0.002 0.000 0.278 98 Q C 0.830 176.898 176.000 0.113 0.000 1.093 98 Q CA 0.924 56.772 55.803 0.076 0.000 0.916 98 Q CB 1.051 29.822 28.738 0.056 0.000 1.159 98 Q HN 0.710 nan 8.270 nan 0.000 0.384 99 G N 1.931 110.813 108.800 0.138 0.000 2.613 99 G HA2 0.776 4.737 3.960 0.002 0.000 0.303 99 G HA3 0.776 4.737 3.960 0.002 0.000 0.303 99 G C -1.049 173.865 174.900 0.024 0.000 1.312 99 G CA -0.806 44.367 45.100 0.122 0.000 1.036 99 G HN 0.532 nan 8.290 nan 0.000 0.513 100 R N -1.294 119.183 120.500 -0.039 0.000 2.633 100 R HA 0.447 4.788 4.340 0.002 0.000 0.256 100 R C -1.902 174.273 176.300 -0.208 0.000 1.131 100 R CA -0.407 55.614 56.100 -0.132 0.000 0.994 100 R CB 1.773 32.038 30.300 -0.059 0.000 1.261 100 R HN 0.468 nan 8.270 nan 0.000 0.446 101 V N 4.655 124.313 119.914 -0.427 0.000 2.513 101 V HA 0.619 4.740 4.120 0.002 0.000 0.299 101 V C -0.909 174.660 176.094 -0.875 0.000 1.035 101 V CA -0.571 61.476 62.300 -0.422 0.000 0.889 101 V CB 1.563 33.166 31.823 -0.367 0.000 0.988 101 V HN 0.544 nan 8.190 nan 0.000 0.440 102 F N 3.395 123.181 119.950 -0.273 0.000 2.427 102 F HA 0.602 5.130 4.527 0.001 0.000 0.348 102 F C -0.180 175.544 175.800 -0.127 0.000 1.125 102 F CA -0.848 57.007 58.000 -0.241 0.000 0.989 102 F CB 0.909 39.883 39.000 -0.043 0.000 1.165 102 F HN 0.355 nan 8.300 nan 0.000 0.442 103 Y N 1.725 122.076 120.300 0.085 0.000 2.335 103 Y HA 0.449 5.000 4.550 0.002 0.000 0.323 103 Y C -0.637 175.223 175.900 -0.066 0.000 1.224 103 Y CA -0.766 57.395 58.100 0.102 0.000 1.241 103 Y CB 1.200 39.662 38.460 0.003 0.000 1.235 103 Y HN 0.473 nan 8.280 nan 0.000 0.492 104 Y N 1.726 122.222 120.300 0.327 0.000 2.529 104 Y HA 0.262 4.813 4.550 0.002 0.000 0.319 104 Y C 0.405 176.451 175.900 0.243 0.000 1.063 104 Y CA -0.751 57.470 58.100 0.202 0.000 1.178 104 Y CB 0.559 39.101 38.460 0.137 0.000 1.123 104 Y HN 0.592 nan 8.280 nan 0.000 0.625 105 R N -1.272 119.428 120.500 0.335 0.000 2.568 105 R HA 0.223 4.564 4.340 0.002 0.000 0.254 105 R C 0.331 176.796 176.300 0.276 0.000 0.925 105 R CA -0.564 55.728 56.100 0.319 0.000 1.025 105 R CB 0.371 30.746 30.300 0.125 0.000 1.428 105 R HN -0.090 nan 8.270 nan 0.000 0.573 106 K N 2.336 122.860 120.400 0.207 0.000 2.491 106 K HA -0.009 4.312 4.320 0.002 0.000 0.279 106 K C 0.413 177.185 176.600 0.288 0.000 1.026 106 K CA 1.712 58.089 56.287 0.151 0.000 1.070 106 K CB 0.405 32.959 32.500 0.090 0.000 0.887 106 K HN 0.519 nan 8.250 nan 0.000 0.481 107 G N 2.899 111.784 108.800 0.143 0.000 2.143 107 G HA2 -0.296 3.665 3.960 0.002 0.000 0.248 107 G HA3 -0.296 3.665 3.960 0.002 0.000 0.248 107 G C 0.116 174.936 174.900 -0.133 0.000 0.991 107 G CA 0.624 45.796 45.100 0.120 0.000 0.689 107 G HN 0.901 nan 8.290 nan 0.000 0.522 108 S N -0.732 114.725 115.700 -0.405 0.000 2.614 108 S HA 0.719 5.190 4.470 0.002 0.000 0.265 108 S C 1.822 176.037 174.600 -0.642 0.000 1.303 108 S CA 0.462 57.953 58.200 -1.181 0.000 1.000 108 S CB 1.728 64.570 63.200 -0.596 0.000 0.935 108 S HN 1.681 nan 8.310 nan 0.000 0.551 109 A N 1.583 124.036 122.820 -0.612 0.000 1.972 109 A HA 0.148 4.469 4.320 0.002 0.000 0.219 109 A C 2.103 179.561 177.584 -0.211 0.000 1.169 109 A CA 1.509 53.358 52.037 -0.314 0.000 0.635 109 A CB -1.629 17.231 19.000 -0.233 0.000 0.810 109 A HN 1.144 nan 8.150 nan 0.000 0.446 110 G N -0.365 108.327 108.800 -0.179 0.000 2.511 110 G HA2 -0.030 3.931 3.960 0.002 0.000 0.217 110 G HA3 -0.030 3.931 3.960 0.002 0.000 0.217 110 G C 1.634 176.465 174.900 -0.115 0.000 1.133 110 G CA 1.234 46.280 45.100 -0.090 0.000 0.792 110 G HN 0.840 nan 8.290 nan 0.000 0.539 111 S N 0.237 115.848 115.700 -0.149 0.000 2.603 111 S HA 0.462 4.933 4.470 0.002 0.000 0.220 111 S C 2.204 176.718 174.600 -0.143 0.000 0.967 111 S CA 0.855 58.972 58.200 -0.140 0.000 0.920 111 S CB 0.292 63.413 63.200 -0.132 0.000 0.773 111 S HN 0.412 nan 8.310 nan 0.000 0.529 112 A N 2.081 124.807 122.820 -0.155 0.000 1.872 112 A HA 0.319 4.640 4.320 0.002 0.000 0.214 112 A C 1.051 178.530 177.584 -0.175 0.000 1.187 112 A CA 0.129 52.077 52.037 -0.148 0.000 0.614 112 A CB -0.843 18.070 19.000 -0.144 0.000 0.826 112 A HN 0.581 nan 8.150 nan 0.000 0.442 113 L N -0.276 120.797 121.223 -0.251 0.000 4.017 113 L HA -0.107 4.234 4.340 0.002 0.000 0.482 113 L C 0.441 177.120 176.870 -0.318 0.000 1.045 113 L CA 0.356 54.929 54.840 -0.443 0.000 0.650 113 L CB -0.693 40.965 42.059 -0.668 0.000 0.973 113 L HN 0.544 nan 8.230 nan 0.000 0.913 114 A N 5.846 128.516 122.820 -0.251 0.000 2.532 114 A HA 0.835 5.156 4.320 0.002 0.000 0.290 114 A C -2.636 174.993 177.584 0.075 0.000 1.143 114 A CA -1.620 50.397 52.037 -0.034 0.000 0.728 114 A CB 1.461 20.413 19.000 -0.081 0.000 1.317 114 A HN 0.437 nan 8.150 nan 0.000 0.414 115 P HA 0.290 nan 4.420 nan 0.000 0.260 115 P C 0.809 177.589 177.300 -0.868 0.000 1.185 115 P CA 2.375 65.220 63.100 -0.426 0.000 0.763 115 P CB 0.435 31.847 31.700 -0.481 0.000 0.776 116 G N 3.373 111.271 108.800 -1.502 0.000 2.159 116 G HA2 -0.241 3.719 3.960 0.002 0.000 0.227 116 G HA3 -0.241 3.719 3.960 0.002 0.000 0.227 116 G C 1.087 175.804 174.900 -0.304 0.000 0.986 116 G CA 0.139 44.651 45.100 -0.980 0.000 0.651 116 G HN 0.622 nan 8.290 nan 0.000 0.523 117 A N -0.703 122.072 122.820 -0.075 0.000 2.131 117 A HA 0.448 4.768 4.320 0.002 0.000 0.220 117 A C 0.864 178.552 177.584 0.173 0.000 1.158 117 A CA 1.981 54.039 52.037 0.035 0.000 0.665 117 A CB -0.494 18.476 19.000 -0.050 0.000 0.795 117 A HN 1.911 nan 8.150 nan 0.000 0.460 118 F N -3.651 116.364 119.950 0.109 0.000 2.711 118 F HA 0.571 5.099 4.527 0.001 0.000 0.313 118 F C -1.101 174.612 175.800 -0.145 0.000 1.141 118 F CA -2.116 55.728 58.000 -0.260 0.000 0.941 118 F CB 0.545 39.318 39.000 -0.379 0.000 1.349 118 F HN -0.149 nan 8.300 nan 0.000 0.464 119 D N 2.616 122.944 120.400 -0.121 0.000 2.339 119 D HA 0.261 4.902 4.640 0.002 0.000 0.256 119 D C -1.869 174.670 176.300 0.399 0.000 1.214 119 D CA -1.707 52.406 54.000 0.189 0.000 0.877 119 D CB 1.726 42.700 40.800 0.291 0.000 1.111 119 D HN 0.271 nan 8.370 nan 0.000 0.478 120 P HA -0.127 nan 4.420 nan 0.000 0.217 120 P C 0.529 177.980 177.300 0.251 0.000 1.148 120 P CA 0.852 64.058 63.100 0.177 0.000 0.828 120 P CB 0.278 32.014 31.700 0.060 0.000 0.783 121 D N -2.387 118.157 120.400 0.240 0.000 2.403 121 D HA -0.160 4.481 4.640 0.002 0.000 0.227 121 D C 1.490 177.973 176.300 0.306 0.000 0.995 121 D CA 0.602 54.731 54.000 0.214 0.000 0.928 121 D CB -0.561 40.341 40.800 0.171 0.000 0.887 121 D HN 0.399 nan 8.370 nan 0.000 0.529 122 Y N 0.596 121.037 120.300 0.235 0.000 2.286 122 Y HA -0.050 4.501 4.550 0.002 0.000 0.293 122 Y C 1.846 177.823 175.900 0.130 0.000 1.124 122 Y CA 0.415 58.645 58.100 0.215 0.000 1.178 122 Y CB 0.203 38.833 38.460 0.284 0.000 1.010 122 Y HN -0.102 nan 8.280 nan 0.000 0.536 123 L N 1.111 122.449 121.223 0.191 0.000 2.650 123 L HA -0.022 4.319 4.340 0.002 0.000 0.235 123 L C 0.133 177.013 176.870 0.016 0.000 1.149 123 L CA 0.194 55.048 54.840 0.024 0.000 0.887 123 L CB -0.506 41.583 42.059 0.051 0.000 1.021 123 L HN 0.127 nan 8.230 nan 0.000 0.441 124 E N 0.748 120.984 120.200 0.060 0.000 2.299 124 E HA 0.273 4.624 4.350 0.002 0.000 0.272 124 E C 1.177 177.788 176.600 0.017 0.000 1.043 124 E CA 0.837 57.263 56.400 0.043 0.000 0.895 124 E CB 0.473 30.217 29.700 0.073 0.000 1.011 124 E HN 0.281 nan 8.360 nan 0.000 0.432 125 G N 2.917 111.715 108.800 -0.003 0.000 2.184 125 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 125 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 125 G C 0.190 175.072 174.900 -0.028 0.000 0.975 125 G CA 0.192 45.285 45.100 -0.012 0.000 0.642 125 G HN 0.519 nan 8.290 nan 0.000 0.536 126 V N 0.757 120.644 119.914 -0.044 0.000 2.614 126 V HA 0.387 4.508 4.120 0.002 0.000 0.291 126 V C 1.768 177.819 176.094 -0.071 0.000 1.049 126 V CA 0.630 62.897 62.300 -0.056 0.000 1.038 126 V CB 1.395 33.166 31.823 -0.086 0.000 0.980 126 V HN 0.427 nan 8.190 nan 0.000 0.481 127 R N 3.735 124.200 120.500 -0.058 0.000 2.075 127 R HA 0.041 4.381 4.340 0.002 0.000 0.230 127 R C 0.019 176.123 176.300 -0.326 0.000 1.140 127 R CA 1.704 57.698 56.100 -0.176 0.000 0.928 127 R CB -0.006 30.277 30.300 -0.028 0.000 0.834 127 R HN 0.571 nan 8.270 nan 0.000 0.429 128 F N -1.429 118.510 119.950 -0.019 0.000 2.620 128 F HA 0.435 4.963 4.527 0.002 0.000 0.320 128 F C -0.986 174.817 175.800 0.005 0.000 1.069 128 F CA -1.331 56.673 58.000 0.007 0.000 0.953 128 F CB 1.586 40.609 39.000 0.037 0.000 1.322 128 F HN -0.156 nan 8.300 nan 0.000 0.479 129 L N 1.893 123.274 121.223 0.263 0.000 2.372 129 L HA 0.509 4.850 4.340 0.002 0.000 0.274 129 L C -1.590 175.408 176.870 0.214 0.000 0.988 129 L CA -0.432 54.501 54.840 0.154 0.000 0.833 129 L CB 0.869 42.970 42.059 0.069 0.000 1.236 129 L HN 0.651 nan 8.230 nan 0.000 0.410 130 H N 4.803 123.930 119.070 0.094 0.000 2.459 130 H HA 0.810 5.367 4.556 0.002 0.000 0.332 130 H C -1.406 173.983 175.328 0.103 0.000 1.094 130 H CA -0.286 55.821 56.048 0.100 0.000 1.224 130 H CB 1.119 30.913 29.762 0.053 0.000 1.449 130 H HN 0.714 nan 8.280 nan 0.000 0.484 131 L N 2.893 123.920 121.223 -0.328 0.000 2.393 131 L HA 0.415 4.755 4.340 0.002 0.000 0.260 131 L C -0.463 176.282 176.870 -0.208 0.000 1.002 131 L CA -0.951 53.807 54.840 -0.135 0.000 0.818 131 L CB 2.289 44.359 42.059 0.019 0.000 1.369 131 L HN 0.539 nan 8.230 nan 0.000 0.412 132 S N -0.337 115.344 115.700 -0.031 0.000 2.578 132 S HA 0.507 4.978 4.470 0.002 0.000 0.301 132 S C 0.893 175.542 174.600 0.081 0.000 1.091 132 S CA 0.013 58.228 58.200 0.026 0.000 1.032 132 S CB 1.754 64.987 63.200 0.055 0.000 1.064 132 S HN 0.811 nan 8.310 nan 0.000 0.508 133 G N 2.426 111.317 108.800 0.151 0.000 2.708 133 G HA2 0.001 3.962 3.960 0.002 0.000 0.210 133 G HA3 0.001 3.962 3.960 0.002 0.000 0.210 133 G C 0.952 175.893 174.900 0.069 0.000 1.141 133 G CA 0.423 45.665 45.100 0.237 0.000 0.788 133 G HN 0.738 nan 8.290 nan 0.000 0.531 134 I N 0.477 121.023 120.570 -0.039 0.000 2.406 134 I HA -0.094 4.077 4.170 0.002 0.000 0.249 134 I C 2.868 178.811 176.117 -0.291 0.000 1.122 134 I CA 0.968 62.148 61.300 -0.200 0.000 1.431 134 I CB -0.500 37.416 38.000 -0.141 0.000 1.087 134 I HN 0.026 nan 8.210 nan 0.000 0.424 135 T N 2.430 116.888 114.554 -0.159 0.000 2.580 135 T HA -0.125 4.226 4.350 0.002 0.000 0.265 135 T C -0.356 174.201 174.700 -0.239 0.000 1.063 135 T CA 1.849 63.877 62.100 -0.121 0.000 1.170 135 T CB -1.681 67.213 68.868 0.044 0.000 0.863 135 T HN 0.297 nan 8.240 nan 0.000 0.418 136 P HA -0.003 nan 4.420 nan 0.000 0.221 136 P C 1.146 177.973 177.300 -0.788 0.000 1.145 136 P CA 1.321 64.144 63.100 -0.462 0.000 0.795 136 P CB -0.179 31.041 31.700 -0.799 0.000 0.775 137 A N -0.529 121.502 122.820 -1.316 0.000 2.119 137 A HA -0.012 4.309 4.320 0.002 0.000 0.217 137 A C 2.314 179.392 177.584 -0.844 0.000 1.153 137 A CA 0.621 51.553 52.037 -1.841 0.000 0.692 137 A CB -1.278 16.282 19.000 -2.400 0.000 0.799 137 A HN 0.138 nan 8.150 nan 0.000 0.458 138 L N -0.299 120.594 121.223 -0.549 0.000 2.023 138 L HA -0.002 4.339 4.340 0.002 0.000 0.205 138 L C 1.302 178.034 176.870 -0.230 0.000 1.073 138 L CA 1.184 55.820 54.840 -0.339 0.000 0.745 138 L CB -0.388 41.516 42.059 -0.258 0.000 0.900 138 L HN 0.563 nan 8.230 nan 0.000 0.435 139 S N -3.774 111.814 115.700 -0.186 0.000 2.615 139 S HA 0.383 4.854 4.470 0.002 0.000 0.269 139 S C -2.488 172.079 174.600 -0.055 0.000 1.161 139 S CA -1.090 57.049 58.200 -0.102 0.000 0.817 139 S CB 1.451 64.603 63.200 -0.081 0.000 1.131 139 S HN -0.288 nan 8.310 nan 0.000 0.467 140 P HA 0.003 nan 4.420 nan 0.000 0.220 140 P C 0.715 178.040 177.300 0.043 0.000 1.148 140 P CA 1.228 64.347 63.100 0.031 0.000 0.803 140 P CB 0.042 31.761 31.700 0.032 0.000 0.782 141 E N -0.214 119.996 120.200 0.017 0.000 2.046 141 E HA -0.074 4.277 4.350 0.002 0.000 0.190 141 E C 2.140 178.788 176.600 0.081 0.000 0.982 141 E CA 1.388 57.804 56.400 0.027 0.000 0.800 141 E CB -1.409 28.279 29.700 -0.020 0.000 0.756 141 E HN 0.110 nan 8.360 nan 0.000 0.449 142 A N 1.281 124.124 122.820 0.037 0.000 1.902 142 A HA -0.212 4.109 4.320 0.002 0.000 0.217 142 A C 2.201 179.887 177.584 0.170 0.000 1.181 142 A CA 1.856 53.944 52.037 0.085 0.000 0.623 142 A CB -0.515 18.459 19.000 -0.043 0.000 0.818 142 A HN 0.172 nan 8.150 nan 0.000 0.443 143 R N -0.308 120.239 120.500 0.079 0.000 2.081 143 R HA -0.072 4.269 4.340 0.002 0.000 0.235 143 R C 2.230 178.694 176.300 0.274 0.000 1.131 143 R CA 1.496 57.672 56.100 0.125 0.000 0.960 143 R CB -0.427 29.949 30.300 0.127 0.000 0.856 143 R HN 0.403 nan 8.270 nan 0.000 0.436 144 A N 0.770 123.725 122.820 0.224 0.000 1.873 144 A HA -0.172 4.149 4.320 0.002 0.000 0.215 144 A C 1.972 179.721 177.584 0.274 0.000 1.186 144 A CA 1.246 53.414 52.037 0.218 0.000 0.616 144 A CB -0.841 18.244 19.000 0.142 0.000 0.823 144 A HN 0.550 nan 8.150 nan 0.000 0.442 145 F N 1.565 121.606 119.950 0.152 0.000 2.043 145 F HA -0.218 4.310 4.527 0.001 0.000 0.297 145 F C 2.514 178.491 175.800 0.295 0.000 1.121 145 F CA 2.065 60.200 58.000 0.224 0.000 1.199 145 F CB -0.733 38.351 39.000 0.140 0.000 0.968 145 F HN 0.197 nan 8.300 nan 0.000 0.478 146 S N 1.304 117.065 115.700 0.103 0.000 2.368 146 S HA -0.244 4.227 4.470 0.002 0.000 0.226 146 S C 2.129 176.752 174.600 0.038 0.000 1.044 146 S CA 1.901 60.114 58.200 0.022 0.000 1.062 146 S CB -0.817 62.551 63.200 0.280 0.000 0.931 146 S HN 0.441 nan 8.310 nan 0.000 0.440 147 L N -0.585 120.749 121.223 0.186 0.000 2.012 147 L HA -0.181 4.160 4.340 0.002 0.000 0.210 147 L C 2.364 179.257 176.870 0.039 0.000 1.073 147 L CA 1.786 56.695 54.840 0.116 0.000 0.748 147 L CB -0.584 41.572 42.059 0.162 0.000 0.891 147 L HN 0.478 nan 8.230 nan 0.000 0.431 148 W N 0.973 122.210 121.300 -0.106 0.000 2.335 148 W HA -0.263 4.398 4.660 0.001 0.000 0.311 148 W C 2.554 178.934 176.519 -0.231 0.000 1.213 148 W CA 1.900 59.154 57.345 -0.152 0.000 1.274 148 W CB -0.414 28.956 29.460 -0.149 0.000 1.148 148 W HN 0.139 nan 8.180 nan 0.000 0.498 149 A N 1.513 124.000 122.820 -0.555 0.000 1.859 149 A HA -0.293 4.028 4.320 0.002 0.000 0.217 149 A C 2.179 179.472 177.584 -0.485 0.000 1.198 149 A CA 2.958 54.541 52.037 -0.758 0.000 0.629 149 A CB -1.424 17.171 19.000 -0.675 0.000 0.830 149 A HN 0.602 nan 8.150 nan 0.000 0.446 150 M N -1.276 118.157 119.600 -0.278 0.000 2.549 150 M HA -0.004 4.477 4.480 0.002 0.000 0.260 150 M C 1.581 177.771 176.300 -0.184 0.000 1.076 150 M CA 2.239 57.437 55.300 -0.170 0.000 1.090 150 M CB -0.390 32.160 32.600 -0.082 0.000 1.418 150 M HN 0.566 nan 8.290 nan 0.000 0.486 151 E N 0.934 120.982 120.200 -0.253 0.000 2.086 151 E HA -0.169 4.182 4.350 0.002 0.000 0.190 151 E C 1.698 178.144 176.600 -0.255 0.000 0.975 151 E CA 0.889 57.164 56.400 -0.208 0.000 0.813 151 E CB 0.170 29.768 29.700 -0.169 0.000 0.768 151 E HN 0.509 nan 8.360 nan 0.000 0.457 152 E N 0.264 120.198 120.200 -0.444 0.000 2.208 152 E HA -0.017 4.334 4.350 0.002 0.000 0.193 152 E C 1.478 177.932 176.600 -0.243 0.000 0.988 152 E CA 0.964 57.121 56.400 -0.404 0.000 0.828 152 E CB -0.014 29.249 29.700 -0.727 0.000 0.763 152 E HN 0.350 nan 8.360 nan 0.000 0.478 153 A N 0.510 123.197 122.820 -0.221 0.000 1.854 153 A HA -0.125 4.196 4.320 0.002 0.000 0.214 153 A C 2.114 179.639 177.584 -0.098 0.000 1.192 153 A CA 1.525 53.487 52.037 -0.125 0.000 0.611 153 A CB -0.399 18.543 19.000 -0.097 0.000 0.832 153 A HN 0.161 nan 8.150 nan 0.000 0.442 154 K N -0.320 120.019 120.400 -0.101 0.000 2.103 154 K HA -0.128 4.193 4.320 0.002 0.000 0.207 154 K C 2.061 178.619 176.600 -0.070 0.000 1.048 154 K CA 1.413 57.653 56.287 -0.077 0.000 0.930 154 K CB -0.133 32.323 32.500 -0.073 0.000 0.716 154 K HN 0.386 nan 8.250 nan 0.000 0.444 155 R N -0.460 119.993 120.500 -0.079 0.000 2.316 155 R HA -0.022 4.319 4.340 0.002 0.000 0.202 155 R C 1.594 177.864 176.300 -0.049 0.000 1.029 155 R CA 0.539 56.604 56.100 -0.059 0.000 1.018 155 R CB 0.066 30.330 30.300 -0.060 0.000 0.888 155 R HN 0.060 nan 8.270 nan 0.000 0.471 156 R N -0.375 120.091 120.500 -0.056 0.000 2.432 156 R HA 0.087 4.428 4.340 0.002 0.000 0.260 156 R C 0.299 176.571 176.300 -0.046 0.000 0.935 156 R CA 0.365 56.441 56.100 -0.041 0.000 1.080 156 R CB 0.897 31.174 30.300 -0.038 0.000 1.155 156 R HN 0.291 nan 8.270 nan 0.000 0.531 157 G N 0.876 109.643 108.800 -0.055 0.000 2.221 157 G HA2 -0.231 3.730 3.960 0.002 0.000 0.265 157 G HA3 -0.231 3.730 3.960 0.002 0.000 0.265 157 G C -0.232 174.618 174.900 -0.085 0.000 1.041 157 G CA 0.314 45.376 45.100 -0.063 0.000 0.807 157 G HN 0.150 nan 8.290 nan 0.000 0.502 158 V N 1.911 121.775 119.914 -0.083 0.000 2.350 158 V HA 0.414 4.535 4.120 0.002 0.000 0.276 158 V C 1.075 177.114 176.094 -0.091 0.000 1.028 158 V CA -1.147 61.094 62.300 -0.097 0.000 0.860 158 V CB 1.274 33.056 31.823 -0.068 0.000 0.990 158 V HN 0.391 nan 8.190 nan 0.000 0.453 159 R N 3.076 123.485 120.500 -0.151 0.000 2.623 159 R HA 0.276 4.617 4.340 0.002 0.000 0.271 159 R C -0.674 175.660 176.300 0.057 0.000 1.043 159 R CA -0.199 55.844 56.100 -0.094 0.000 1.083 159 R CB 0.778 30.925 30.300 -0.255 0.000 0.974 159 R HN 0.480 nan 8.270 nan 0.000 0.436 160 V N 2.566 122.534 119.914 0.090 0.000 2.394 160 V HA 0.172 4.293 4.120 0.002 0.000 0.282 160 V C 0.186 176.401 176.094 0.202 0.000 1.031 160 V CA -0.588 61.787 62.300 0.125 0.000 0.881 160 V CB 1.527 33.380 31.823 0.049 0.000 0.982 160 V HN 0.860 nan 8.190 nan 0.000 0.451 161 S N 5.909 121.768 115.700 0.266 0.000 2.437 161 S HA 0.842 5.313 4.470 0.002 0.000 0.305 161 S C -0.891 173.812 174.600 0.172 0.000 1.109 161 S CA -0.706 57.689 58.200 0.326 0.000 1.099 161 S CB 1.878 65.385 63.200 0.512 0.000 1.004 161 S HN 0.589 nan 8.310 nan 0.000 0.475 162 L N 1.979 123.320 121.223 0.196 0.000 2.408 162 L HA 0.691 5.032 4.340 0.002 0.000 0.268 162 L C -1.658 175.376 176.870 0.274 0.000 0.986 162 L CA -0.377 54.524 54.840 0.101 0.000 0.820 162 L CB 2.104 44.236 42.059 0.121 0.000 1.303 162 L HN 0.791 nan 8.230 nan 0.000 0.411 163 D N 3.607 124.110 120.400 0.172 0.000 2.460 163 D HA 0.260 4.901 4.640 0.002 0.000 0.232 163 D C 1.070 177.498 176.300 0.213 0.000 1.079 163 D CA -0.342 53.827 54.000 0.282 0.000 0.864 163 D CB 1.369 42.293 40.800 0.206 0.000 1.048 163 D HN 0.373 nan 8.370 nan 0.000 0.523 164 V N 3.678 123.733 119.914 0.234 0.000 2.236 164 V HA -0.341 3.780 4.120 0.002 0.000 0.255 164 V C 1.389 177.638 176.094 0.259 0.000 1.068 164 V CA 1.758 64.204 62.300 0.244 0.000 1.044 164 V CB -0.988 30.960 31.823 0.209 0.000 0.653 164 V HN 0.874 nan 8.190 nan 0.000 0.448 165 N N 0.165 118.994 118.700 0.215 0.000 2.669 165 N HA -0.259 4.482 4.740 0.002 0.000 0.266 165 N C -0.522 175.124 175.510 0.227 0.000 1.024 165 N CA 0.548 53.705 53.050 0.178 0.000 0.766 165 N CB -0.870 37.689 38.487 0.121 0.000 0.898 165 N HN 0.710 nan 8.380 nan 0.000 0.548 166 Y N 1.848 122.251 120.300 0.172 0.000 2.442 166 Y HA 0.214 4.765 4.550 0.001 0.000 0.330 166 Y C 0.348 176.365 175.900 0.194 0.000 1.129 166 Y CA -0.070 58.170 58.100 0.232 0.000 1.365 166 Y CB 0.556 39.120 38.460 0.174 0.000 1.233 166 Y HN 0.073 nan 8.280 nan 0.000 0.529 167 R N 5.866 126.002 120.500 -0.607 0.000 2.360 167 R HA 0.157 4.498 4.340 0.002 0.000 0.318 167 R C 0.334 176.182 176.300 -0.754 0.000 0.950 167 R CA -0.768 55.025 56.100 -0.512 0.000 0.837 167 R CB 1.263 31.391 30.300 -0.288 0.000 1.165 167 R HN 0.789 nan 8.270 nan 0.000 0.458 168 Q N 0.325 119.817 119.800 -0.513 0.000 2.226 168 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 168 Q C 1.142 177.112 176.000 -0.049 0.000 0.975 168 Q CA 1.815 57.514 55.803 -0.172 0.000 0.866 168 Q CB -0.280 28.485 28.738 0.046 0.000 0.915 168 Q HN 0.590 nan 8.270 nan 0.000 0.440 169 T N 0.532 115.045 114.554 -0.069 0.000 2.821 169 T HA -0.010 4.341 4.350 0.002 0.000 0.267 169 T C 1.732 176.398 174.700 -0.057 0.000 1.046 169 T CA 0.883 62.977 62.100 -0.010 0.000 1.139 169 T CB -0.152 68.780 68.868 0.106 0.000 0.871 169 T HN 0.144 nan 8.240 nan 0.000 0.454 170 L N -0.978 120.152 121.223 -0.155 0.000 2.049 170 L HA 0.166 4.507 4.340 0.002 0.000 0.203 170 L C 0.803 177.643 176.870 -0.049 0.000 1.074 170 L CA 0.514 55.206 54.840 -0.247 0.000 0.749 170 L CB -0.074 41.649 42.059 -0.561 0.000 0.907 170 L HN 0.472 nan 8.230 nan 0.000 0.439 171 W N -1.857 119.404 121.300 -0.065 0.000 3.025 171 W HA 0.546 5.207 4.660 0.001 0.000 0.343 171 W C -0.370 176.264 176.519 0.192 0.000 1.246 171 W CA -2.210 55.166 57.345 0.052 0.000 1.178 171 W CB -0.183 29.319 29.460 0.069 0.000 1.463 171 W HN -0.121 nan 8.180 nan 0.000 0.578 172 S N 0.106 116.022 115.700 0.360 0.000 2.603 172 S HA 0.407 4.878 4.470 0.002 0.000 0.268 172 S C -1.775 172.864 174.600 0.064 0.000 1.317 172 S CA -0.655 57.679 58.200 0.225 0.000 1.012 172 S CB 1.751 65.014 63.200 0.106 0.000 0.926 172 S HN 0.297 nan 8.310 nan 0.000 0.539 173 P HA -0.112 nan 4.420 nan 0.000 0.216 173 P C 0.971 178.079 177.300 -0.319 0.000 1.150 173 P CA 1.332 64.213 63.100 -0.365 0.000 0.843 173 P CB 0.030 31.565 31.700 -0.276 0.000 0.787 174 E N -0.402 119.678 120.200 -0.200 0.000 2.047 174 E HA -0.153 4.198 4.350 0.002 0.000 0.191 174 E C 1.951 178.437 176.600 -0.189 0.000 0.987 174 E CA 1.104 57.395 56.400 -0.183 0.000 0.799 174 E CB -0.835 28.799 29.700 -0.110 0.000 0.752 174 E HN 0.382 nan 8.360 nan 0.000 0.449 175 E N 0.245 120.346 120.200 -0.165 0.000 2.118 175 E HA -0.182 4.169 4.350 0.002 0.000 0.195 175 E C 1.950 178.246 176.600 -0.507 0.000 0.992 175 E CA 0.997 57.294 56.400 -0.172 0.000 0.804 175 E CB -0.130 29.582 29.700 0.020 0.000 0.741 175 E HN 0.270 nan 8.360 nan 0.000 0.458 176 A N 1.174 123.535 122.820 -0.765 0.000 1.873 176 A HA -0.143 4.178 4.320 0.002 0.000 0.215 176 A C 2.053 179.410 177.584 -0.378 0.000 1.186 176 A CA 1.070 52.534 52.037 -0.954 0.000 0.616 176 A CB -0.282 18.272 19.000 -0.743 0.000 0.823 176 A HN 0.047 nan 8.150 nan 0.000 0.442 177 R N -0.870 119.455 120.500 -0.292 0.000 2.081 177 R HA -0.116 4.225 4.340 0.002 0.000 0.235 177 R C 2.393 178.627 176.300 -0.110 0.000 1.131 177 R CA 1.180 57.172 56.100 -0.180 0.000 0.960 177 R CB -0.660 29.456 30.300 -0.307 0.000 0.856 177 R HN 0.545 nan 8.270 nan 0.000 0.436 178 G N 0.473 109.200 108.800 -0.122 0.000 2.469 178 G HA2 -0.317 3.644 3.960 0.002 0.000 0.219 178 G HA3 -0.317 3.644 3.960 0.002 0.000 0.219 178 G C 1.193 176.100 174.900 0.012 0.000 1.150 178 G CA 0.645 45.715 45.100 -0.050 0.000 0.763 178 G HN 0.273 nan 8.290 nan 0.000 0.561 179 F N 1.162 121.030 119.950 -0.136 0.000 2.060 179 F HA 0.067 4.595 4.527 0.001 0.000 0.295 179 F C 2.587 178.385 175.800 -0.003 0.000 1.120 179 F CA 1.193 59.169 58.000 -0.040 0.000 1.205 179 F CB -0.532 38.437 39.000 -0.052 0.000 0.986 179 F HN 0.043 nan 8.300 nan 0.000 0.470 180 L N 0.240 121.470 121.223 0.011 0.000 2.021 180 L HA -0.288 4.053 4.340 0.002 0.000 0.215 180 L C 2.401 179.218 176.870 -0.089 0.000 1.074 180 L CA 2.040 56.858 54.840 -0.037 0.000 0.760 180 L CB -0.874 41.250 42.059 0.107 0.000 0.889 180 L HN 0.197 nan 8.230 nan 0.000 0.433 181 E N -0.660 119.513 120.200 -0.045 0.000 2.209 181 E HA -0.263 4.088 4.350 0.002 0.000 0.196 181 E C 2.219 178.767 176.600 -0.087 0.000 0.993 181 E CA 1.031 57.406 56.400 -0.042 0.000 0.819 181 E CB 0.097 29.776 29.700 -0.034 0.000 0.745 181 E HN 0.241 nan 8.360 nan 0.000 0.477 182 R N -0.665 119.742 120.500 -0.153 0.000 2.105 182 R HA 0.131 4.472 4.340 0.002 0.000 0.214 182 R C 1.891 178.045 176.300 -0.244 0.000 1.091 182 R CA 1.088 57.084 56.100 -0.173 0.000 1.007 182 R CB -0.017 30.187 30.300 -0.160 0.000 0.912 182 R HN 0.095 nan 8.270 nan 0.000 0.450 183 A N 0.739 123.306 122.820 -0.421 0.000 1.935 183 A HA 0.003 4.324 4.320 0.002 0.000 0.214 183 A C 1.883 179.349 177.584 -0.196 0.000 1.178 183 A CA 0.726 52.525 52.037 -0.396 0.000 0.640 183 A CB -0.578 17.993 19.000 -0.716 0.000 0.825 183 A HN 0.335 nan 8.150 nan 0.000 0.447 184 L N 0.775 121.908 121.223 -0.150 0.000 2.082 184 L HA -0.204 4.137 4.340 0.002 0.000 0.223 184 L C -0.673 176.163 176.870 -0.058 0.000 1.086 184 L CA 2.936 57.731 54.840 -0.074 0.000 0.793 184 L CB -1.473 40.556 42.059 -0.050 0.000 0.896 184 L HN 0.187 nan 8.230 nan 0.000 0.441 185 P HA -0.140 nan 4.420 nan 0.000 0.217 185 P C 1.312 178.586 177.300 -0.043 0.000 1.151 185 P CA 1.980 65.052 63.100 -0.048 0.000 0.849 185 P CB -0.372 31.297 31.700 -0.051 0.000 0.787 186 G N -1.611 107.157 108.800 -0.053 0.000 3.042 186 G HA2 0.098 4.059 3.960 0.002 0.000 0.212 186 G HA3 0.098 4.059 3.960 0.002 0.000 0.212 186 G C 0.214 175.100 174.900 -0.024 0.000 1.166 186 G CA -0.024 45.050 45.100 -0.044 0.000 0.767 186 G HN 0.147 nan 8.290 nan 0.000 0.546 187 V N 0.589 120.493 119.914 -0.015 0.000 2.546 187 V HA 0.232 4.353 4.120 0.002 0.000 0.284 187 V C 0.615 176.723 176.094 0.024 0.000 1.050 187 V CA 0.063 62.372 62.300 0.015 0.000 0.981 187 V CB 1.686 33.519 31.823 0.017 0.000 0.990 187 V HN 0.182 nan 8.190 nan 0.000 0.474 188 D N 2.279 122.712 120.400 0.055 0.000 2.463 188 D HA 0.212 4.853 4.640 0.002 0.000 0.237 188 D C -0.158 176.192 176.300 0.084 0.000 1.013 188 D CA 0.175 54.212 54.000 0.062 0.000 0.910 188 D CB 0.572 41.413 40.800 0.068 0.000 1.080 188 D HN 0.362 nan 8.370 nan 0.000 0.498 189 L N 1.126 122.414 121.223 0.109 0.000 2.376 189 L HA 0.539 4.880 4.340 0.002 0.000 0.275 189 L C -1.964 174.898 176.870 -0.013 0.000 0.987 189 L CA -0.939 53.932 54.840 0.051 0.000 0.828 189 L CB 1.706 43.837 42.059 0.121 0.000 1.249 189 L HN -0.161 nan 8.230 nan 0.000 0.409 190 L N 5.233 126.390 121.223 -0.110 0.000 2.333 190 L HA 0.650 4.991 4.340 0.002 0.000 0.280 190 L C -1.556 175.207 176.870 -0.179 0.000 1.004 190 L CA 0.004 54.809 54.840 -0.059 0.000 0.820 190 L CB 1.379 43.435 42.059 -0.005 0.000 1.247 190 L HN 0.474 nan 8.230 nan 0.000 0.416 191 F N 6.263 126.274 119.950 0.102 0.000 2.415 191 F HA 0.658 5.186 4.527 0.001 0.000 0.348 191 F C -0.318 175.529 175.800 0.077 0.000 1.119 191 F CA -0.476 57.584 58.000 0.101 0.000 1.069 191 F CB 1.705 40.799 39.000 0.156 0.000 1.124 191 F HN 0.391 nan 8.300 nan 0.000 0.472 192 L N 2.534 123.876 121.223 0.199 0.000 2.445 192 L HA 0.617 4.958 4.340 0.002 0.000 0.262 192 L C -0.734 176.166 176.870 0.050 0.000 0.974 192 L CA -0.251 54.654 54.840 0.107 0.000 0.822 192 L CB 2.171 44.250 42.059 0.033 0.000 1.339 192 L HN 0.452 nan 8.230 nan 0.000 0.409 193 S N 1.602 117.319 115.700 0.028 0.000 2.651 193 S HA 0.425 4.896 4.470 0.002 0.000 0.291 193 S C 0.825 175.400 174.600 -0.042 0.000 1.141 193 S CA -0.389 57.793 58.200 -0.030 0.000 1.027 193 S CB 0.979 64.168 63.200 -0.017 0.000 1.043 193 S HN 0.783 nan 8.310 nan 0.000 0.530 194 E N 1.589 121.738 120.200 -0.086 0.000 2.058 194 E HA -0.211 4.139 4.350 0.002 0.000 0.194 194 E C 1.622 178.201 176.600 -0.035 0.000 0.997 194 E CA 1.269 57.618 56.400 -0.085 0.000 0.801 194 E CB -0.186 29.436 29.700 -0.129 0.000 0.746 194 E HN 0.782 nan 8.360 nan 0.000 0.450 195 E N 0.922 121.112 120.200 -0.017 0.000 2.058 195 E HA -0.222 4.129 4.350 0.002 0.000 0.194 195 E C 1.958 178.583 176.600 0.041 0.000 0.997 195 E CA 1.286 57.695 56.400 0.016 0.000 0.801 195 E CB 0.105 29.823 29.700 0.030 0.000 0.746 195 E HN 0.275 nan 8.360 nan 0.000 0.450 196 E N 0.244 120.479 120.200 0.058 0.000 2.033 196 E HA -0.258 4.093 4.350 0.002 0.000 0.199 196 E C 2.111 178.741 176.600 0.049 0.000 1.011 196 E CA 1.174 57.625 56.400 0.084 0.000 0.815 196 E CB -0.269 29.498 29.700 0.111 0.000 0.755 196 E HN 0.334 nan 8.360 nan 0.000 0.451 197 A N 1.534 124.363 122.820 0.014 0.000 1.908 197 A HA -0.270 4.051 4.320 0.002 0.000 0.218 197 A C 1.999 179.624 177.584 0.068 0.000 1.181 197 A CA 1.680 53.711 52.037 -0.010 0.000 0.627 197 A CB -0.476 18.472 19.000 -0.087 0.000 0.818 197 A HN 0.202 nan 8.150 nan 0.000 0.445 198 E N -0.284 119.938 120.200 0.037 0.000 2.106 198 E HA -0.098 4.253 4.350 0.002 0.000 0.192 198 E C 1.792 178.416 176.600 0.039 0.000 0.984 198 E CA 1.032 57.456 56.400 0.040 0.000 0.806 198 E CB -0.266 29.445 29.700 0.019 0.000 0.750 198 E HN 0.655 nan 8.360 nan 0.000 0.458 199 L N 0.421 121.661 121.223 0.029 0.000 2.478 199 L HA -0.049 4.292 4.340 0.002 0.000 0.223 199 L C 2.004 178.832 176.870 -0.070 0.000 1.140 199 L CA 0.483 55.320 54.840 -0.005 0.000 0.842 199 L CB 0.010 42.083 42.059 0.023 0.000 0.953 199 L HN 0.119 nan 8.230 nan 0.000 0.452 200 L N -2.726 118.498 121.223 0.001 0.000 2.685 200 L HA 0.154 4.495 4.340 0.002 0.000 0.235 200 L C 0.621 177.453 176.870 -0.064 0.000 1.070 200 L CA 0.092 54.910 54.840 -0.036 0.000 0.888 200 L CB 0.494 42.611 42.059 0.097 0.000 1.203 200 L HN 0.075 nan 8.230 nan 0.000 0.499 201 F N -0.265 119.626 119.950 -0.098 0.000 2.791 201 F HA 0.460 4.988 4.527 0.001 0.000 0.316 201 F C 1.442 177.208 175.800 -0.057 0.000 1.134 201 F CA 0.062 58.017 58.000 -0.075 0.000 1.222 201 F CB 0.476 39.435 39.000 -0.069 0.000 1.034 201 F HN 0.046 nan 8.300 nan 0.000 0.516 202 G N 1.150 109.993 108.800 0.073 0.000 4.148 202 G HA2 -0.342 3.619 3.960 0.002 0.000 0.221 202 G HA3 -0.342 3.619 3.960 0.002 0.000 0.221 202 G C 0.648 175.576 174.900 0.047 0.000 1.373 202 G CA 0.415 45.538 45.100 0.038 0.000 0.940 202 G HN 0.418 nan 8.290 nan 0.000 0.610 203 R N -0.371 120.167 120.500 0.063 0.000 2.725 203 R HA 0.519 4.860 4.340 0.002 0.000 0.277 203 R C 1.886 178.206 176.300 0.033 0.000 0.987 203 R CA -0.031 56.094 56.100 0.041 0.000 0.901 203 R CB 1.806 32.126 30.300 0.033 0.000 1.207 203 R HN 0.653 nan 8.270 nan 0.000 0.463 204 V N 0.041 119.963 119.914 0.013 0.000 2.511 204 V HA -0.246 3.875 4.120 0.002 0.000 0.257 204 V C 1.585 177.664 176.094 -0.025 0.000 1.088 204 V CA 2.048 64.341 62.300 -0.013 0.000 1.098 204 V CB -0.649 31.173 31.823 -0.002 0.000 0.674 204 V HN 0.754 nan 8.190 nan 0.000 0.470 205 E N 0.879 121.081 120.200 0.004 0.000 2.001 205 E HA -0.173 4.178 4.350 0.002 0.000 0.195 205 E C 2.164 178.740 176.600 -0.040 0.000 1.002 205 E CA 1.646 58.039 56.400 -0.012 0.000 0.819 205 E CB -0.499 29.208 29.700 0.012 0.000 0.769 205 E HN 0.756 nan 8.360 nan 0.000 0.454 206 E N 0.604 120.807 120.200 0.005 0.000 2.065 206 E HA -0.250 4.101 4.350 0.002 0.000 0.201 206 E C 1.851 178.444 176.600 -0.010 0.000 1.016 206 E CA 1.968 58.393 56.400 0.042 0.000 0.818 206 E CB -0.755 29.018 29.700 0.122 0.000 0.749 206 E HN 0.239 nan 8.360 nan 0.000 0.453 207 A N 0.751 123.508 122.820 -0.104 0.000 1.903 207 A HA -0.233 4.088 4.320 0.002 0.000 0.219 207 A C 2.490 179.782 177.584 -0.487 0.000 1.191 207 A CA 2.099 53.765 52.037 -0.618 0.000 0.638 207 A CB -1.080 17.586 19.000 -0.557 0.000 0.823 207 A HN 0.396 nan 8.150 nan 0.000 0.451 208 L N -1.803 119.235 121.223 -0.308 0.000 2.131 208 L HA -0.178 4.163 4.340 0.002 0.000 0.210 208 L C 2.775 179.501 176.870 -0.239 0.000 1.092 208 L CA 1.699 56.352 54.840 -0.312 0.000 0.759 208 L CB -0.439 41.392 42.059 -0.381 0.000 0.903 208 L HN 0.357 nan 8.230 nan 0.000 0.435 209 R N 0.417 120.818 120.500 -0.165 0.000 2.075 209 R HA -0.019 4.322 4.340 0.002 0.000 0.226 209 R C 2.260 178.518 176.300 -0.070 0.000 1.114 209 R CA 1.466 57.507 56.100 -0.100 0.000 0.972 209 R CB -0.497 29.771 30.300 -0.054 0.000 0.869 209 R HN 0.276 nan 8.270 nan 0.000 0.437 210 A N 0.259 123.049 122.820 -0.050 0.000 1.873 210 A HA 0.021 4.342 4.320 0.002 0.000 0.215 210 A C 1.282 178.842 177.584 -0.040 0.000 1.186 210 A CA 0.989 53.046 52.037 0.033 0.000 0.616 210 A CB -0.375 18.801 19.000 0.294 0.000 0.823 210 A HN 0.276 nan 8.150 nan 0.000 0.442 211 L N 1.538 122.649 121.223 -0.186 0.000 2.934 211 L HA 0.164 4.505 4.340 0.002 0.000 0.233 211 L C -0.204 176.587 176.870 -0.132 0.000 1.358 211 L CA -0.374 54.363 54.840 -0.171 0.000 1.233 211 L CB 0.040 41.922 42.059 -0.294 0.000 1.594 211 L HN 0.048 nan 8.230 nan 0.000 0.439 212 S N 1.700 117.344 115.700 -0.093 0.000 2.701 212 S HA 0.506 4.977 4.470 0.002 0.000 0.317 212 S C 0.588 175.162 174.600 -0.044 0.000 1.149 212 S CA -0.475 57.680 58.200 -0.076 0.000 1.052 212 S CB 0.460 63.622 63.200 -0.063 0.000 1.257 212 S HN 0.492 nan 8.310 nan 0.000 0.532 213 A N 4.681 127.480 122.820 -0.035 0.000 2.281 213 A HA 0.723 5.044 4.320 0.002 0.000 0.329 213 A C -1.479 176.110 177.584 0.009 0.000 1.122 213 A CA -1.920 50.110 52.037 -0.012 0.000 0.850 213 A CB 0.071 19.066 19.000 -0.008 0.000 1.207 213 A HN 0.424 nan 8.150 nan 0.000 0.495 214 P HA -0.177 nan 4.420 nan 0.000 0.217 214 P C 0.158 177.490 177.300 0.053 0.000 1.158 214 P CA 1.833 64.951 63.100 0.030 0.000 0.887 214 P CB 0.300 32.017 31.700 0.029 0.000 0.792 215 E N -0.962 119.273 120.200 0.059 0.000 2.302 215 E HA 0.380 4.730 4.350 0.002 0.000 0.263 215 E C -1.672 174.958 176.600 0.050 0.000 0.897 215 E CA -0.575 55.875 56.400 0.084 0.000 0.809 215 E CB 1.232 30.994 29.700 0.105 0.000 1.270 215 E HN -0.323 nan 8.360 nan 0.000 0.410 216 V N 4.266 124.249 119.914 0.114 0.000 2.513 216 V HA 0.482 4.603 4.120 0.002 0.000 0.299 216 V C -0.506 175.687 176.094 0.164 0.000 1.035 216 V CA -0.762 61.600 62.300 0.103 0.000 0.889 216 V CB 1.876 33.777 31.823 0.130 0.000 0.988 216 V HN 0.527 nan 8.190 nan 0.000 0.440 217 V N 5.657 125.554 119.914 -0.028 0.000 2.376 217 V HA 0.400 4.521 4.120 0.002 0.000 0.287 217 V C -0.558 175.589 176.094 0.088 0.000 1.015 217 V CA -0.514 61.749 62.300 -0.060 0.000 0.834 217 V CB 1.504 33.074 31.823 -0.422 0.000 1.001 217 V HN 0.617 nan 8.190 nan 0.000 0.428 218 L N 5.954 127.278 121.223 0.168 0.000 2.259 218 L HA 0.472 4.813 4.340 0.002 0.000 0.288 218 L C 0.317 177.108 176.870 -0.131 0.000 1.051 218 L CA -0.044 54.846 54.840 0.083 0.000 0.824 218 L CB 0.727 42.921 42.059 0.225 0.000 1.206 218 L HN 0.526 nan 8.230 nan 0.000 0.429 219 K N 5.035 125.323 120.400 -0.187 0.000 2.349 219 K HA 0.250 4.571 4.320 0.002 0.000 0.288 219 K C 0.256 176.665 176.600 -0.318 0.000 1.058 219 K CA 0.158 56.220 56.287 -0.374 0.000 0.953 219 K CB 0.588 32.823 32.500 -0.442 0.000 0.997 219 K HN 0.450 nan 8.250 nan 0.000 0.477 220 R N 2.563 122.849 120.500 -0.357 0.000 2.694 220 R HA 0.124 4.465 4.340 0.002 0.000 0.334 220 R C 0.812 176.976 176.300 -0.225 0.000 1.143 220 R CA 0.045 55.952 56.100 -0.321 0.000 1.073 220 R CB 0.374 30.418 30.300 -0.425 0.000 1.366 220 R HN 1.036 nan 8.270 nan 0.000 0.577 221 G N 1.396 110.071 108.800 -0.208 0.000 2.565 221 G HA2 -0.472 3.489 3.960 0.002 0.000 0.295 221 G HA3 -0.472 3.489 3.960 0.002 0.000 0.295 221 G C 0.832 175.656 174.900 -0.126 0.000 1.165 221 G CA 0.292 45.305 45.100 -0.145 0.000 0.977 221 G HN 0.398 nan 8.290 nan 0.000 0.546 222 A N -0.107 122.661 122.820 -0.086 0.000 2.123 222 A HA 0.310 4.631 4.320 0.002 0.000 0.214 222 A C 1.854 179.398 177.584 -0.067 0.000 1.152 222 A CA 1.742 53.745 52.037 -0.057 0.000 0.728 222 A CB -0.200 18.780 19.000 -0.034 0.000 0.814 222 A HN 0.581 nan 8.150 nan 0.000 0.464 223 K N 0.389 120.734 120.400 -0.092 0.000 2.699 223 K HA 0.213 4.534 4.320 0.002 0.000 0.205 223 K C 1.228 177.767 176.600 -0.102 0.000 1.008 223 K CA 0.324 56.559 56.287 -0.088 0.000 1.100 223 K CB -0.543 31.891 32.500 -0.110 0.000 0.878 223 K HN 0.589 nan 8.250 nan 0.000 0.496 224 G N 1.302 110.042 108.800 -0.101 0.000 2.552 224 G HA2 -0.204 3.757 3.960 0.002 0.000 0.267 224 G HA3 -0.204 3.757 3.960 0.002 0.000 0.267 224 G C -0.559 174.247 174.900 -0.156 0.000 1.174 224 G CA -0.302 44.749 45.100 -0.082 0.000 0.955 224 G HN 0.702 nan 8.290 nan 0.000 0.546 225 A N -2.563 120.186 122.820 -0.118 0.000 2.601 225 A HA 0.511 4.832 4.320 0.002 0.000 0.303 225 A C -1.411 176.190 177.584 0.028 0.000 1.004 225 A CA 0.366 52.299 52.037 -0.173 0.000 0.742 225 A CB 0.128 19.032 19.000 -0.161 0.000 1.250 225 A HN 1.652 nan 8.150 nan 0.000 0.406 226 W N 0.759 121.964 121.300 -0.160 0.000 2.496 226 W HA 0.708 5.369 4.660 0.002 0.000 0.327 226 W C 0.299 176.466 176.519 -0.587 0.000 1.086 226 W CA -0.820 56.287 57.345 -0.398 0.000 1.222 226 W CB 1.881 30.993 29.460 -0.579 0.000 1.304 226 W HN 1.343 nan 8.180 nan 0.000 0.547 227 A N 3.447 126.057 122.820 -0.350 0.000 2.285 227 A HA 0.737 5.058 4.320 0.002 0.000 0.310 227 A C -1.592 175.748 177.584 -0.406 0.000 1.266 227 A CA -0.553 51.323 52.037 -0.267 0.000 0.832 227 A CB -0.169 18.845 19.000 0.024 0.000 1.163 227 A HN 0.354 nan 8.150 nan 0.000 0.499 228 F N 3.428 123.430 119.950 0.086 0.000 2.303 228 F HA 0.393 4.921 4.527 0.001 0.000 0.368 228 F C 0.869 176.692 175.800 0.039 0.000 1.105 228 F CA -0.315 57.713 58.000 0.047 0.000 1.153 228 F CB 0.779 39.802 39.000 0.038 0.000 1.362 228 F HN 0.332 nan 8.300 nan 0.000 0.511 229 V N 0.274 120.273 119.914 0.142 0.000 3.505 229 V HA 0.040 4.161 4.120 0.002 0.000 0.200 229 V C 0.788 176.931 176.094 0.082 0.000 1.192 229 V CA 0.042 62.404 62.300 0.102 0.000 1.397 229 V CB 0.016 31.880 31.823 0.069 0.000 1.403 229 V HN 0.427 nan 8.190 nan 0.000 0.489 230 D N 0.256 120.690 120.400 0.055 0.000 2.713 230 D HA 0.291 4.932 4.640 0.002 0.000 0.229 230 D C 1.250 177.574 176.300 0.039 0.000 1.136 230 D CA 0.922 54.945 54.000 0.039 0.000 1.010 230 D CB 0.023 40.838 40.800 0.025 0.000 1.084 230 D HN 0.721 nan 8.370 nan 0.000 0.495 231 G N 2.328 111.161 108.800 0.055 0.000 2.322 231 G HA2 -0.368 3.593 3.960 0.002 0.000 0.264 231 G HA3 -0.368 3.593 3.960 0.002 0.000 0.264 231 G C 0.894 175.829 174.900 0.059 0.000 0.992 231 G CA 0.408 45.538 45.100 0.050 0.000 0.624 231 G HN 0.506 nan 8.290 nan 0.000 0.543 232 R N 0.576 121.106 120.500 0.049 0.000 2.641 232 R HA 0.499 4.840 4.340 0.002 0.000 0.269 232 R C 0.518 176.839 176.300 0.035 0.000 1.074 232 R CA -0.343 55.771 56.100 0.024 0.000 1.133 232 R CB 0.268 30.574 30.300 0.009 0.000 1.029 232 R HN 0.235 nan 8.270 nan 0.000 0.488 233 R N 3.941 124.424 120.500 -0.029 0.000 2.443 233 R HA 0.216 4.557 4.340 0.002 0.000 0.287 233 R C -1.340 174.829 176.300 -0.217 0.000 1.425 233 R CA -0.446 55.578 56.100 -0.127 0.000 1.300 233 R CB 0.871 31.105 30.300 -0.110 0.000 1.129 233 R HN 0.355 nan 8.270 nan 0.000 0.577 234 V N 2.947 122.750 119.914 -0.184 0.000 2.649 234 V HA 0.185 4.306 4.120 0.002 0.000 0.292 234 V C 0.411 176.429 176.094 -0.126 0.000 1.055 234 V CA -0.070 62.159 62.300 -0.119 0.000 1.023 234 V CB 1.526 33.324 31.823 -0.041 0.000 0.992 234 V HN 0.655 nan 8.190 nan 0.000 0.480 235 E N 1.532 121.697 120.200 -0.060 0.000 2.195 235 E HA 0.685 5.036 4.350 0.002 0.000 0.271 235 E C -0.198 176.455 176.600 0.089 0.000 0.923 235 E CA -0.445 55.989 56.400 0.057 0.000 0.790 235 E CB 1.997 31.702 29.700 0.009 0.000 1.155 235 E HN 0.866 nan 8.360 nan 0.000 0.402 236 G N 0.900 109.783 108.800 0.139 0.000 2.617 236 G HA2 0.384 4.345 3.960 0.002 0.000 0.306 236 G HA3 0.384 4.345 3.960 0.002 0.000 0.306 236 G C -1.277 173.651 174.900 0.046 0.000 1.360 236 G CA -0.445 44.707 45.100 0.087 0.000 0.983 236 G HN 0.345 nan 8.290 nan 0.000 0.496 237 S N 0.103 115.784 115.700 -0.033 0.000 2.489 237 S HA 0.719 5.190 4.470 0.002 0.000 0.291 237 S C 0.691 175.179 174.600 -0.188 0.000 1.151 237 S CA -0.193 57.955 58.200 -0.087 0.000 1.082 237 S CB 0.964 64.105 63.200 -0.100 0.000 1.019 237 S HN 1.232 nan 8.310 nan 0.000 0.492 238 A N 3.644 126.392 122.820 -0.119 0.000 2.366 238 A HA 0.555 4.876 4.320 0.002 0.000 0.249 238 A C -0.513 176.977 177.584 -0.157 0.000 1.084 238 A CA -0.194 51.797 52.037 -0.075 0.000 0.794 238 A CB -0.108 18.894 19.000 0.004 0.000 1.034 238 A HN 0.771 nan 8.150 nan 0.000 0.491 239 F N 0.907 120.878 119.950 0.035 0.000 2.438 239 F HA 0.430 4.958 4.527 0.002 0.000 0.356 239 F C 1.193 177.003 175.800 0.016 0.000 1.099 239 F CA 0.213 58.230 58.000 0.029 0.000 1.185 239 F CB 0.958 39.979 39.000 0.035 0.000 1.115 239 F HN 0.639 nan 8.300 nan 0.000 0.526 240 A N 4.174 127.084 122.820 0.149 0.000 2.513 240 A HA 0.420 4.741 4.320 0.002 0.000 0.274 240 A C -0.239 177.402 177.584 0.096 0.000 1.115 240 A CA 0.057 52.148 52.037 0.090 0.000 0.792 240 A CB -0.239 18.796 19.000 0.058 0.000 1.053 240 A HN 0.679 nan 8.150 nan 0.000 0.515 241 V N 2.227 122.183 119.914 0.070 0.000 3.188 241 V HA 0.557 4.678 4.120 0.002 0.000 0.305 241 V C -1.049 175.056 176.094 0.019 0.000 1.232 241 V CA -0.722 61.607 62.300 0.047 0.000 1.043 241 V CB 2.392 34.246 31.823 0.052 0.000 1.068 241 V HN 0.910 nan 8.190 nan 0.000 0.439 242 E N 2.961 123.164 120.200 0.005 0.000 2.001 242 E HA 0.628 4.979 4.350 0.002 0.000 0.279 242 E C 0.087 176.670 176.600 -0.029 0.000 1.045 242 E CA 0.175 56.568 56.400 -0.012 0.000 0.833 242 E CB 0.903 30.595 29.700 -0.013 0.000 1.077 242 E HN 1.013 nan 8.360 nan 0.000 0.397 243 A N 4.392 127.188 122.820 -0.039 0.000 2.540 243 A HA 0.063 4.384 4.320 0.002 0.000 0.264 243 A C 0.873 178.395 177.584 -0.103 0.000 1.080 243 A CA -0.001 51.996 52.037 -0.066 0.000 0.776 243 A CB 0.030 18.987 19.000 -0.073 0.000 1.011 243 A HN 0.579 nan 8.150 nan 0.000 0.514 244 V N 2.186 122.037 119.914 -0.105 0.000 2.398 244 V HA 0.064 4.185 4.120 0.002 0.000 0.236 244 V C 0.851 176.807 176.094 -0.230 0.000 1.054 244 V CA 1.613 63.837 62.300 -0.128 0.000 1.060 244 V CB -0.256 31.522 31.823 -0.076 0.000 0.707 244 V HN 0.862 nan 8.190 nan 0.000 0.480 245 D N 0.593 120.884 120.400 -0.183 0.000 2.378 245 D HA 0.237 4.878 4.640 0.002 0.000 0.265 245 D C -1.927 174.320 176.300 -0.088 0.000 1.229 245 D CA -2.068 51.809 54.000 -0.204 0.000 0.914 245 D CB 1.577 42.364 40.800 -0.023 0.000 1.140 245 D HN 0.149 nan 8.370 nan 0.000 0.516 246 P HA -0.127 nan 4.420 nan 0.000 0.227 246 P C 0.698 178.026 177.300 0.048 0.000 1.145 246 P CA 0.164 63.248 63.100 -0.026 0.000 0.769 246 P CB 0.372 32.047 31.700 -0.042 0.000 0.769 247 V N 0.621 120.607 119.914 0.120 0.000 2.585 247 V HA 0.264 4.385 4.120 0.002 0.000 0.296 247 V C 1.818 177.954 176.094 0.071 0.000 1.035 247 V CA 1.710 64.091 62.300 0.135 0.000 1.084 247 V CB -0.134 31.815 31.823 0.211 0.000 0.953 247 V HN 0.501 nan 8.190 nan 0.000 0.483 248 G N 4.251 113.090 108.800 0.065 0.000 2.176 248 G HA2 -0.251 3.710 3.960 0.002 0.000 0.253 248 G HA3 -0.251 3.710 3.960 0.002 0.000 0.253 248 G C 1.002 175.925 174.900 0.038 0.000 0.979 248 G CA 0.547 45.678 45.100 0.051 0.000 0.641 248 G HN 1.292 nan 8.290 nan 0.000 0.530 249 A N 0.379 123.220 122.820 0.034 0.000 1.898 249 A HA 0.343 4.664 4.320 0.002 0.000 0.216 249 A C 2.771 180.386 177.584 0.051 0.000 1.181 249 A CA 2.265 54.323 52.037 0.035 0.000 0.620 249 A CB -0.970 18.042 19.000 0.020 0.000 0.819 249 A HN 1.595 nan 8.150 nan 0.000 0.442 250 G N -0.134 108.685 108.800 0.032 0.000 2.422 250 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 250 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 250 G C 1.078 175.998 174.900 0.034 0.000 1.146 250 G CA 1.194 46.314 45.100 0.033 0.000 0.769 250 G HN 0.478 nan 8.290 nan 0.000 0.547 251 D N 1.110 121.516 120.400 0.009 0.000 2.144 251 D HA -0.002 4.639 4.640 0.002 0.000 0.200 251 D C 2.781 179.027 176.300 -0.091 0.000 0.978 251 D CA 1.140 55.116 54.000 -0.040 0.000 0.833 251 D CB -0.439 40.364 40.800 0.004 0.000 0.961 251 D HN 0.317 nan 8.370 nan 0.000 0.470 252 A N 0.461 123.263 122.820 -0.030 0.000 1.930 252 A HA -0.134 4.187 4.320 0.002 0.000 0.217 252 A C 2.043 179.601 177.584 -0.043 0.000 1.175 252 A CA 0.767 52.777 52.037 -0.045 0.000 0.627 252 A CB -0.891 18.109 19.000 -0.000 0.000 0.815 252 A HN 0.227 nan 8.150 nan 0.000 0.443 253 F N 1.127 121.001 119.950 -0.127 0.000 2.102 253 F HA -0.065 4.463 4.527 0.002 0.000 0.298 253 F C 2.501 178.188 175.800 -0.188 0.000 1.105 253 F CA 1.242 59.181 58.000 -0.101 0.000 1.239 253 F CB -0.522 38.435 39.000 -0.072 0.000 0.991 253 F HN 0.244 nan 8.300 nan 0.000 0.474 254 A N 0.628 123.217 122.820 -0.386 0.000 1.883 254 A HA -0.129 4.192 4.320 0.002 0.000 0.217 254 A C 2.430 179.653 177.584 -0.602 0.000 1.186 254 A CA 2.068 53.531 52.037 -0.956 0.000 0.624 254 A CB -1.670 16.610 19.000 -1.200 0.000 0.822 254 A HN 0.552 nan 8.150 nan 0.000 0.444 255 A N -0.637 121.904 122.820 -0.465 0.000 1.940 255 A HA 0.096 4.417 4.320 0.002 0.000 0.219 255 A C 2.384 179.753 177.584 -0.359 0.000 1.176 255 A CA 1.979 53.780 52.037 -0.394 0.000 0.631 255 A CB -1.313 17.505 19.000 -0.303 0.000 0.814 255 A HN 0.759 nan 8.150 nan 0.000 0.446 256 G N -2.171 106.440 108.800 -0.314 0.000 2.408 256 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 256 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 256 G C 1.520 176.246 174.900 -0.290 0.000 1.150 256 G CA 1.146 46.076 45.100 -0.284 0.000 0.776 256 G HN 0.496 nan 8.290 nan 0.000 0.542 257 Y N 0.996 121.031 120.300 -0.441 0.000 2.133 257 Y HA 0.034 4.585 4.550 0.002 0.000 0.287 257 Y C 2.729 178.430 175.900 -0.332 0.000 1.134 257 Y CA 1.090 58.996 58.100 -0.323 0.000 1.133 257 Y CB -0.384 37.991 38.460 -0.141 0.000 0.987 257 Y HN 0.076 nan 8.280 nan 0.000 0.502 258 L N -0.745 120.306 121.223 -0.286 0.000 2.013 258 L HA -0.319 4.022 4.340 0.002 0.000 0.212 258 L C 2.712 179.214 176.870 -0.613 0.000 1.073 258 L CA 1.408 55.903 54.840 -0.574 0.000 0.753 258 L CB -1.066 40.645 42.059 -0.580 0.000 0.890 258 L HN 0.298 nan 8.230 nan 0.000 0.432 259 A N 0.225 122.648 122.820 -0.662 0.000 1.908 259 A HA -0.182 4.139 4.320 0.002 0.000 0.218 259 A C 2.398 179.264 177.584 -1.197 0.000 1.181 259 A CA 1.939 53.321 52.037 -1.091 0.000 0.627 259 A CB -1.364 16.905 19.000 -1.218 0.000 0.818 259 A HN 0.480 nan 8.150 nan 0.000 0.445 260 G N -0.723 107.652 108.800 -0.707 0.000 2.418 260 G HA2 0.001 3.962 3.960 0.002 0.000 0.217 260 G HA3 0.001 3.962 3.960 0.002 0.000 0.217 260 G C 1.733 176.487 174.900 -0.243 0.000 1.158 260 G CA 1.535 46.415 45.100 -0.367 0.000 0.771 260 G HN 0.814 nan 8.290 nan 0.000 0.545 261 A N 0.218 122.846 122.820 -0.321 0.000 1.855 261 A HA 0.092 4.413 4.320 0.002 0.000 0.215 261 A C 2.586 180.237 177.584 0.111 0.000 1.191 261 A CA 1.753 53.738 52.037 -0.088 0.000 0.613 261 A CB -0.764 18.209 19.000 -0.045 0.000 0.829 261 A HN 0.260 nan 8.150 nan 0.000 0.442 262 V N -1.564 118.392 119.914 0.070 0.000 2.380 262 V HA -0.257 3.864 4.120 0.002 0.000 0.251 262 V C 1.986 178.230 176.094 0.250 0.000 1.063 262 V CA 1.594 63.999 62.300 0.175 0.000 1.055 262 V CB -0.924 30.890 31.823 -0.015 0.000 0.657 262 V HN 0.807 nan 8.190 nan 0.000 0.455 263 W N -0.026 121.290 121.300 0.027 0.000 3.345 263 W HA 0.489 5.150 4.660 0.002 0.000 0.282 263 W C 1.638 178.155 176.519 -0.003 0.000 1.302 263 W CA -0.079 57.268 57.345 0.003 0.000 1.724 263 W CB -1.337 28.113 29.460 -0.015 0.000 1.104 263 W HN 0.413 nan 8.180 nan 0.000 0.694 264 G N 1.777 110.690 108.800 0.188 0.000 2.366 264 G HA2 -0.300 3.661 3.960 0.002 0.000 0.299 264 G HA3 -0.300 3.661 3.960 0.002 0.000 0.299 264 G C -0.104 174.845 174.900 0.082 0.000 1.020 264 G CA -0.077 45.084 45.100 0.102 0.000 1.026 264 G HN 0.205 nan 8.290 nan 0.000 0.512 265 L N -0.234 121.032 121.223 0.071 0.000 2.379 265 L HA 0.439 4.780 4.340 0.002 0.000 0.269 265 L C -1.494 175.376 176.870 0.000 0.000 1.084 265 L CA -2.368 52.504 54.840 0.053 0.000 0.802 265 L CB 1.283 43.390 42.059 0.080 0.000 1.175 265 L HN -0.034 nan 8.230 nan 0.000 0.448 266 P HA -0.036 nan 4.420 nan 0.000 0.269 266 P C 0.827 178.117 177.300 -0.016 0.000 1.217 266 P CA -0.331 62.770 63.100 0.001 0.000 0.783 266 P CB 0.547 32.255 31.700 0.014 0.000 0.898 267 V N 0.571 120.479 119.914 -0.009 0.000 2.469 267 V HA -0.242 3.878 4.120 0.002 0.000 0.251 267 V C 1.866 177.985 176.094 0.041 0.000 1.064 267 V CA 1.853 64.156 62.300 0.006 0.000 1.066 267 V CB -1.262 30.581 31.823 0.033 0.000 0.667 267 V HN 0.481 nan 8.190 nan 0.000 0.461 268 E N 0.790 121.010 120.200 0.033 0.000 2.051 268 E HA -0.176 4.175 4.350 0.002 0.000 0.192 268 E C 2.253 178.888 176.600 0.058 0.000 0.991 268 E CA 1.537 57.964 56.400 0.045 0.000 0.799 268 E CB -0.373 29.346 29.700 0.032 0.000 0.748 268 E HN 0.710 nan 8.360 nan 0.000 0.449 269 E N 0.113 120.340 120.200 0.045 0.000 2.216 269 E HA -0.045 4.306 4.350 0.002 0.000 0.192 269 E C 2.108 178.730 176.600 0.037 0.000 0.988 269 E CA 0.306 56.740 56.400 0.057 0.000 0.834 269 E CB -0.015 29.722 29.700 0.061 0.000 0.772 269 E HN 0.160 nan 8.360 nan 0.000 0.479 270 R N 0.490 120.976 120.500 -0.024 0.000 2.075 270 R HA -0.023 4.318 4.340 0.002 0.000 0.232 270 R C 2.442 178.787 176.300 0.076 0.000 1.126 270 R CA 0.781 56.796 56.100 -0.143 0.000 0.963 270 R CB -0.174 29.834 30.300 -0.488 0.000 0.858 270 R HN 0.148 nan 8.270 nan 0.000 0.435 271 L N 0.340 121.683 121.223 0.200 0.000 2.056 271 L HA -0.128 4.213 4.340 0.002 0.000 0.207 271 L C 2.851 179.852 176.870 0.217 0.000 1.078 271 L CA 1.097 56.101 54.840 0.274 0.000 0.749 271 L CB -0.380 41.828 42.059 0.248 0.000 0.901 271 L HN 0.204 nan 8.230 nan 0.000 0.433 272 R N 0.324 120.926 120.500 0.171 0.000 2.080 272 R HA -0.241 4.100 4.340 0.002 0.000 0.236 272 R C 2.334 178.798 176.300 0.274 0.000 1.137 272 R CA 1.780 58.009 56.100 0.215 0.000 0.943 272 R CB -0.398 30.004 30.300 0.171 0.000 0.846 272 R HN 0.187 nan 8.270 nan 0.000 0.431 273 L N 0.958 122.272 121.223 0.152 0.000 2.017 273 L HA -0.096 4.245 4.340 0.002 0.000 0.208 273 L C 2.482 179.377 176.870 0.041 0.000 1.073 273 L CA 2.182 57.071 54.840 0.081 0.000 0.745 273 L CB -0.784 41.274 42.059 -0.001 0.000 0.894 273 L HN 0.341 nan 8.230 nan 0.000 0.432 274 A N -0.668 122.142 122.820 -0.017 0.000 1.865 274 A HA -0.253 4.068 4.320 0.002 0.000 0.217 274 A C 2.160 179.851 177.584 0.179 0.000 1.191 274 A CA 2.028 53.929 52.037 -0.227 0.000 0.623 274 A CB -0.858 17.618 19.000 -0.873 0.000 0.826 274 A HN 0.609 nan 8.150 nan 0.000 0.444 275 N N -0.473 118.490 118.700 0.439 0.000 2.289 275 N HA -0.134 4.607 4.740 0.002 0.000 0.184 275 N C 1.611 177.450 175.510 0.548 0.000 1.016 275 N CA 1.406 54.808 53.050 0.588 0.000 0.872 275 N CB -0.294 38.486 38.487 0.489 0.000 0.973 275 N HN 0.403 nan 8.380 nan 0.000 0.433 276 L N 1.271 122.719 121.223 0.375 0.000 2.027 276 L HA -0.018 4.323 4.340 0.002 0.000 0.206 276 L C 2.142 178.936 176.870 -0.127 0.000 1.074 276 L CA 1.233 55.935 54.840 -0.230 0.000 0.745 276 L CB -0.679 41.237 42.059 -0.238 0.000 0.898 276 L HN 0.090 nan 8.230 nan 0.000 0.433 277 L N -1.017 120.196 121.223 -0.015 0.000 2.056 277 L HA -0.095 4.246 4.340 0.002 0.000 0.207 277 L C 2.386 179.275 176.870 0.031 0.000 1.078 277 L CA 1.290 56.116 54.840 -0.022 0.000 0.749 277 L CB -0.950 41.079 42.059 -0.049 0.000 0.901 277 L HN 0.454 nan 8.230 nan 0.000 0.433 278 G N -0.922 107.956 108.800 0.129 0.000 2.422 278 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 278 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 278 G C 1.679 176.631 174.900 0.086 0.000 1.146 278 G CA 0.783 45.971 45.100 0.146 0.000 0.769 278 G HN 0.499 nan 8.290 nan 0.000 0.547 279 A N 0.903 123.780 122.820 0.094 0.000 1.873 279 A HA 0.043 4.364 4.320 0.002 0.000 0.215 279 A C 2.720 180.305 177.584 0.000 0.000 1.186 279 A CA 2.183 54.258 52.037 0.063 0.000 0.616 279 A CB -0.646 18.410 19.000 0.094 0.000 0.823 279 A HN 0.316 nan 8.150 nan 0.000 0.442 280 S N -0.128 115.549 115.700 -0.039 0.000 2.359 280 S HA -0.158 4.313 4.470 0.002 0.000 0.224 280 S C 1.847 176.438 174.600 -0.016 0.000 1.035 280 S CA 1.636 59.813 58.200 -0.039 0.000 1.018 280 S CB -0.611 62.558 63.200 -0.051 0.000 0.876 280 S HN 0.339 nan 8.310 nan 0.000 0.448 281 V N 1.947 121.857 119.914 -0.007 0.000 2.453 281 V HA -0.102 4.019 4.120 0.002 0.000 0.247 281 V C 2.641 178.726 176.094 -0.015 0.000 1.048 281 V CA 1.418 63.714 62.300 -0.005 0.000 1.049 281 V CB -1.265 30.564 31.823 0.008 0.000 0.672 281 V HN 0.538 nan 8.190 nan 0.000 0.457 282 A N 0.313 123.129 122.820 -0.007 0.000 1.902 282 A HA -0.027 4.294 4.320 0.002 0.000 0.217 282 A C 2.163 179.726 177.584 -0.034 0.000 1.181 282 A CA 1.720 53.746 52.037 -0.018 0.000 0.623 282 A CB -0.585 18.412 19.000 -0.005 0.000 0.818 282 A HN 0.596 nan 8.150 nan 0.000 0.443 283 A N -0.746 122.060 122.820 -0.023 0.000 2.291 283 A HA 0.491 4.812 4.320 0.002 0.000 0.220 283 A C 0.561 178.128 177.584 -0.028 0.000 1.262 283 A CA 0.553 52.574 52.037 -0.026 0.000 0.867 283 A CB -0.342 18.649 19.000 -0.014 0.000 0.888 283 A HN 0.302 nan 8.150 nan 0.000 0.487 284 S N -0.992 114.685 115.700 -0.037 0.000 2.564 284 S HA 0.510 4.981 4.470 0.002 0.000 0.274 284 S C -0.239 174.315 174.600 -0.077 0.000 1.124 284 S CA -0.830 57.345 58.200 -0.041 0.000 0.869 284 S CB 1.538 64.722 63.200 -0.027 0.000 1.105 284 S HN 0.514 nan 8.310 nan 0.000 0.472 285 R N 0.448 120.895 120.500 -0.088 0.000 2.637 285 R HA 0.644 4.985 4.340 0.002 0.000 0.269 285 R C 0.738 176.753 176.300 -0.476 0.000 1.089 285 R CA 0.718 56.715 56.100 -0.171 0.000 1.177 285 R CB 0.429 30.699 30.300 -0.050 0.000 1.091 285 R HN 1.056 nan 8.270 nan 0.000 0.540 286 G N 0.918 109.203 108.800 -0.858 0.000 2.710 286 G HA2 -0.193 3.768 3.960 0.002 0.000 0.668 286 G HA3 -0.193 3.768 3.960 0.002 0.000 0.668 286 G C -0.251 174.333 174.900 -0.528 0.000 1.320 286 G CA -0.279 43.980 45.100 -1.403 0.000 0.860 286 G HN 0.620 nan 8.290 nan 0.000 0.538 287 D N -0.063 120.099 120.400 -0.396 0.000 2.213 287 D HA 0.033 4.674 4.640 0.002 0.000 0.205 287 D C 1.577 177.819 176.300 -0.097 0.000 0.961 287 D CA 1.839 55.746 54.000 -0.154 0.000 0.853 287 D CB -0.048 40.726 40.800 -0.042 0.000 0.967 287 D HN 0.833 nan 8.370 nan 0.000 0.496 288 H N -1.746 117.284 119.070 -0.067 0.000 3.109 288 H HA 0.285 4.842 4.556 0.002 0.000 0.248 288 H C 0.411 175.707 175.328 -0.052 0.000 1.177 288 H CA -0.165 55.848 56.048 -0.058 0.000 0.977 288 H CB 0.396 30.122 29.762 -0.058 0.000 2.165 288 H HN -0.188 nan 8.280 nan 0.000 0.693 289 E N 1.819 122.009 120.200 -0.018 0.000 2.204 289 E HA -0.048 4.303 4.350 0.002 0.000 0.195 289 E C 2.102 178.749 176.600 0.078 0.000 0.990 289 E CA 1.111 57.547 56.400 0.059 0.000 0.821 289 E CB -0.133 29.552 29.700 -0.026 0.000 0.750 289 E HN 0.715 nan 8.360 nan 0.000 0.477 290 G N 0.943 109.764 108.800 0.035 0.000 2.712 290 G HA2 0.105 4.066 3.960 0.002 0.000 0.212 290 G HA3 0.105 4.066 3.960 0.002 0.000 0.212 290 G C 0.714 175.636 174.900 0.037 0.000 1.142 290 G CA 0.319 45.438 45.100 0.033 0.000 0.789 290 G HN 0.291 nan 8.290 nan 0.000 0.535 291 A N 1.903 124.740 122.820 0.028 0.000 2.566 291 A HA 0.418 4.739 4.320 0.002 0.000 0.245 291 A C -1.457 176.113 177.584 -0.023 0.000 1.056 291 A CA -0.525 51.494 52.037 -0.032 0.000 0.757 291 A CB 0.187 19.129 19.000 -0.096 0.000 0.979 291 A HN 0.278 nan 8.150 nan 0.000 0.508 292 P HA 0.342 nan 4.420 nan 0.000 0.276 292 P C -0.969 176.346 177.300 0.026 0.000 1.261 292 P CA -0.046 63.105 63.100 0.085 0.000 0.800 292 P CB 0.541 32.266 31.700 0.041 0.000 1.066 293 Y N -0.741 119.560 120.300 0.001 0.000 2.519 293 Y HA 0.379 4.930 4.550 0.002 0.000 0.324 293 Y C 2.353 178.271 175.900 0.031 0.000 1.214 293 Y CA -0.673 57.435 58.100 0.013 0.000 1.260 293 Y CB 0.484 38.949 38.460 0.007 0.000 1.311 293 Y HN 0.318 nan 8.280 nan 0.000 0.505 294 R N 0.770 121.385 120.500 0.192 0.000 2.083 294 R HA -0.200 4.141 4.340 0.002 0.000 0.237 294 R C 1.751 178.112 176.300 0.101 0.000 1.137 294 R CA 2.207 58.389 56.100 0.136 0.000 0.951 294 R CB -0.147 30.213 30.300 0.100 0.000 0.851 294 R HN 0.962 nan 8.270 nan 0.000 0.434 295 E N -0.151 120.112 120.200 0.105 0.000 2.273 295 E HA -0.223 4.128 4.350 0.002 0.000 0.198 295 E C 0.911 177.540 176.600 0.047 0.000 1.002 295 E CA 1.470 57.903 56.400 0.055 0.000 0.828 295 E CB -0.171 29.549 29.700 0.034 0.000 0.747 295 E HN 0.389 nan 8.360 nan 0.000 0.491 296 D N 1.171 121.618 120.400 0.077 0.000 2.123 296 D HA -0.029 4.612 4.640 0.002 0.000 0.200 296 D C 2.195 178.519 176.300 0.040 0.000 0.976 296 D CA 0.752 54.784 54.000 0.054 0.000 0.831 296 D CB -0.144 40.702 40.800 0.075 0.000 0.974 296 D HN 0.230 nan 8.370 nan 0.000 0.469 297 L N 0.834 122.091 121.223 0.056 0.000 2.027 297 L HA -0.129 4.212 4.340 0.002 0.000 0.206 297 L C 2.325 179.215 176.870 0.034 0.000 1.074 297 L CA 1.149 56.021 54.840 0.053 0.000 0.745 297 L CB -0.543 41.571 42.059 0.093 0.000 0.898 297 L HN -0.001 nan 8.230 nan 0.000 0.433 298 E N -0.001 120.212 120.200 0.022 0.000 2.114 298 E HA -0.234 4.117 4.350 0.002 0.000 0.199 298 E C 2.197 178.800 176.600 0.006 0.000 1.008 298 E CA 1.738 58.139 56.400 0.002 0.000 0.810 298 E CB -0.163 29.532 29.700 -0.008 0.000 0.739 298 E HN 0.315 nan 8.360 nan 0.000 0.456 299 V N 0.810 120.730 119.914 0.010 0.000 2.591 299 V HA -0.093 4.028 4.120 0.002 0.000 0.249 299 V C 1.152 177.253 176.094 0.012 0.000 1.053 299 V CA 0.486 62.790 62.300 0.008 0.000 1.068 299 V CB -0.263 31.562 31.823 0.005 0.000 0.689 299 V HN 0.140 nan 8.190 nan 0.000 0.462 300 L N 0.399 121.632 121.223 0.017 0.000 2.453 300 L HA 0.640 4.981 4.340 0.002 0.000 0.261 300 L C -0.209 176.682 176.870 0.034 0.000 1.179 300 L CA 0.754 55.607 54.840 0.022 0.000 0.813 300 L CB 1.058 43.125 42.059 0.013 0.000 1.110 300 L HN 0.173 nan 8.230 nan 0.000 0.466 301 L N 0.000 121.248 121.223 0.041 0.000 2.949 301 L HA 0.000 4.341 4.340 0.002 0.000 0.249 301 L CA 0.000 nan 54.840 nan 0.000 0.813 301 L CB 0.000 nan 42.059 nan 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502