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 3h03_1_G DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.708 174.700 0.014 0.000 1.109 5 T CA 0.000 62.125 62.100 0.042 0.000 1.349 5 T CB 0.000 68.884 68.868 0.027 0.000 0.612 6 V N 3.345 123.272 119.914 0.021 0.000 2.555 6 V HA 0.313 4.435 4.120 0.004 0.000 0.286 6 V C 0.425 176.519 176.094 0.000 0.000 1.044 6 V CA -0.394 61.852 62.300 -0.089 0.000 1.026 6 V CB 1.426 33.021 31.823 -0.380 0.000 0.981 6 V HN 0.730 nan 8.190 nan 0.000 0.480 7 V N 6.455 126.345 119.914 -0.040 0.000 2.385 7 V HA 0.268 4.391 4.120 0.004 0.000 0.269 7 V C 0.060 176.144 176.094 -0.017 0.000 1.043 7 V CA -0.337 61.958 62.300 -0.008 0.000 0.906 7 V CB 1.436 33.245 31.823 -0.024 0.000 0.995 7 V HN 0.599 nan 8.190 nan 0.000 0.467 8 V N 4.428 124.362 119.914 0.034 0.000 2.370 8 V HA 0.381 4.503 4.120 0.004 0.000 0.279 8 V C 0.424 176.503 176.094 -0.025 0.000 1.029 8 V CA -0.211 62.096 62.300 0.013 0.000 0.870 8 V CB 1.799 33.675 31.823 0.088 0.000 0.984 8 V HN 0.904 nan 8.190 nan 0.000 0.451 9 T N 3.787 118.307 114.554 -0.057 0.000 2.829 9 T HA 0.622 4.975 4.350 0.004 0.000 0.282 9 T C -0.251 174.388 174.700 -0.101 0.000 0.990 9 T CA 0.030 62.083 62.100 -0.078 0.000 1.028 9 T CB 1.359 70.181 68.868 -0.078 0.000 0.951 9 T HN 0.897 nan 8.240 nan 0.000 0.460 10 T N 3.541 118.013 114.554 -0.136 0.000 2.681 10 T HA 0.715 5.068 4.350 0.004 0.000 0.296 10 T C -1.644 172.938 174.700 -0.197 0.000 1.157 10 T CA -0.681 61.323 62.100 -0.160 0.000 1.025 10 T CB 1.183 69.950 68.868 -0.167 0.000 1.441 10 T HN 0.691 nan 8.240 nan 0.000 0.504 11 I N 1.219 121.662 120.570 -0.211 0.000 2.769 11 I HA 0.526 4.698 4.170 0.004 0.000 0.298 11 I C -1.219 174.809 176.117 -0.148 0.000 1.128 11 I CA -1.272 59.894 61.300 -0.224 0.000 1.031 11 I CB 1.789 39.553 38.000 -0.394 0.000 1.235 11 I HN 0.567 nan 8.210 nan 0.000 0.423 12 L N 5.975 127.134 121.223 -0.107 0.000 2.462 12 L HA 0.285 4.628 4.340 0.004 0.000 0.283 12 L C -0.624 176.237 176.870 -0.014 0.000 1.166 12 L CA 0.324 55.134 54.840 -0.050 0.000 0.964 12 L CB -0.176 41.870 42.059 -0.023 0.000 1.294 12 L HN 0.479 nan 8.230 nan 0.000 0.449 13 E N 1.940 122.150 120.200 0.017 0.000 2.265 13 E HA 0.296 4.649 4.350 0.004 0.000 0.262 13 E C -1.007 175.625 176.600 0.052 0.000 0.889 13 E CA -0.387 56.064 56.400 0.085 0.000 0.789 13 E CB 1.458 31.258 29.700 0.166 0.000 1.221 13 E HN 0.329 nan 8.360 nan 0.000 0.414 14 S N 5.640 121.290 115.700 -0.084 0.000 2.565 14 S HA 0.256 4.729 4.470 0.004 0.000 0.276 14 S C -1.855 172.213 174.600 -0.887 0.000 1.326 14 S CA -0.869 57.116 58.200 -0.359 0.000 1.045 14 S CB 0.985 64.059 63.200 -0.208 0.000 0.918 14 S HN 0.537 nan 8.310 nan 0.000 0.505 15 P HA 0.182 nan 4.420 nan 0.000 0.259 15 P C -0.088 176.728 177.300 -0.805 0.000 1.530 15 P CA -0.026 62.496 63.100 -0.963 0.000 1.022 15 P CB -0.029 31.041 31.700 -1.049 0.000 1.514 16 Y N 0.201 120.272 120.300 -0.381 0.000 2.153 16 Y HA -0.007 4.547 4.550 0.006 0.000 0.289 16 Y C 1.445 177.188 175.900 -0.261 0.000 1.127 16 Y CA 1.035 59.006 58.100 -0.216 0.000 1.131 16 Y CB -0.363 38.036 38.460 -0.101 0.000 0.995 16 Y HN -0.247 nan 8.280 nan 0.000 0.505 17 V N 1.214 121.087 119.914 -0.068 0.000 2.612 17 V HA 0.376 4.498 4.120 0.004 0.000 0.301 17 V C -0.639 175.414 176.094 -0.068 0.000 1.059 17 V CA -0.927 61.311 62.300 -0.103 0.000 0.886 17 V CB 1.672 33.428 31.823 -0.111 0.000 1.007 17 V HN 0.098 nan 8.190 nan 0.000 0.426 18 M N 4.581 124.159 119.600 -0.038 0.000 2.593 18 M HA 0.665 5.148 4.480 0.004 0.000 0.290 18 M C -1.034 175.316 176.300 0.084 0.000 1.244 18 M CA -0.778 54.528 55.300 0.011 0.000 0.857 18 M CB 2.504 35.094 32.600 -0.017 0.000 1.738 18 M HN 0.329 nan 8.290 nan 0.000 0.461 19 M N 1.795 121.413 119.600 0.029 0.000 2.180 19 M HA 0.352 4.834 4.480 0.004 0.000 0.358 19 M C -0.302 176.010 176.300 0.019 0.000 1.233 19 M CA -0.077 55.187 55.300 -0.059 0.000 1.114 19 M CB 0.288 32.688 32.600 -0.333 0.000 1.594 19 M HN 0.543 nan 8.290 nan 0.000 0.467 20 K N 2.112 122.551 120.400 0.065 0.000 2.414 20 K HA 0.027 4.350 4.320 0.004 0.000 0.272 20 K C 1.120 177.843 176.600 0.205 0.000 0.993 20 K CA -0.321 56.039 56.287 0.122 0.000 0.964 20 K CB 0.923 33.480 32.500 0.095 0.000 0.925 20 K HN 0.393 nan 8.250 nan 0.000 0.487 21 K N 1.660 122.149 120.400 0.149 0.000 2.113 21 K HA -0.173 4.149 4.320 0.004 0.000 0.208 21 K C 0.981 177.630 176.600 0.083 0.000 1.047 21 K CA 1.487 57.856 56.287 0.137 0.000 0.928 21 K CB -0.290 32.257 32.500 0.078 0.000 0.716 21 K HN 0.652 nan 8.250 nan 0.000 0.446 22 N N 1.048 119.769 118.700 0.034 0.000 2.376 22 N HA -0.052 4.691 4.740 0.004 0.000 0.249 22 N C 1.071 176.508 175.510 -0.122 0.000 1.140 22 N CA -0.115 52.891 53.050 -0.073 0.000 0.870 22 N CB -0.604 37.861 38.487 -0.037 0.000 1.124 22 N HN 0.347 nan 8.380 nan 0.000 0.505 23 H N -0.591 118.451 119.070 -0.048 0.000 2.457 23 H HA -0.056 4.502 4.556 0.004 0.000 0.297 23 H C 0.633 175.913 175.328 -0.081 0.000 1.092 23 H CA 1.095 57.088 56.048 -0.091 0.000 1.309 23 H CB -0.070 29.617 29.762 -0.125 0.000 1.382 23 H HN 0.207 nan 8.280 nan 0.000 0.535 24 E N 0.241 120.107 120.200 -0.557 0.000 2.409 24 E HA -0.029 4.324 4.350 0.004 0.000 0.198 24 E C 1.552 178.064 176.600 -0.147 0.000 1.024 24 E CA 0.473 56.698 56.400 -0.292 0.000 0.861 24 E CB 0.083 29.587 29.700 -0.327 0.000 0.788 24 E HN 0.375 nan 8.360 nan 0.000 0.521 25 M N -0.417 119.104 119.600 -0.132 0.000 2.371 25 M HA 0.231 4.713 4.480 0.004 0.000 0.246 25 M C 0.003 176.270 176.300 -0.055 0.000 1.103 25 M CA 0.201 55.454 55.300 -0.078 0.000 1.010 25 M CB 0.107 32.665 32.600 -0.069 0.000 1.457 25 M HN -0.046 nan 8.290 nan 0.000 0.486 26 L N -0.331 120.858 121.223 -0.056 0.000 2.331 26 L HA 0.535 4.877 4.340 0.004 0.000 0.268 26 L C 0.013 176.854 176.870 -0.049 0.000 1.015 26 L CA -0.641 54.173 54.840 -0.044 0.000 0.807 26 L CB 1.607 43.642 42.059 -0.041 0.000 1.293 26 L HN 0.013 nan 8.230 nan 0.000 0.451 27 E N -0.775 119.399 120.200 -0.045 0.000 2.343 27 E HA 0.525 4.878 4.350 0.004 0.000 0.270 27 E C 0.038 176.614 176.600 -0.040 0.000 0.895 27 E CA 0.063 56.438 56.400 -0.041 0.000 0.767 27 E CB 2.035 31.719 29.700 -0.027 0.000 1.248 27 E HN 0.728 nan 8.360 nan 0.000 0.440 28 G N 3.180 111.964 108.800 -0.027 0.000 2.596 28 G HA2 -0.400 3.562 3.960 0.004 0.000 0.295 28 G HA3 -0.400 3.562 3.960 0.004 0.000 0.295 28 G C 0.660 175.584 174.900 0.039 0.000 1.240 28 G CA 0.501 45.604 45.100 0.004 0.000 0.985 28 G HN 0.695 nan 8.290 nan 0.000 0.555 29 N N 1.074 119.804 118.700 0.049 0.000 2.272 29 N HA -0.059 4.683 4.740 0.004 0.000 0.185 29 N C 1.930 177.517 175.510 0.128 0.000 1.014 29 N CA 1.736 54.864 53.050 0.130 0.000 0.870 29 N CB -0.325 38.149 38.487 -0.021 0.000 0.975 29 N HN 0.631 nan 8.380 nan 0.000 0.433 30 E N 0.466 120.684 120.200 0.030 0.000 2.409 30 E HA -0.013 4.340 4.350 0.004 0.000 0.198 30 E C 1.628 178.208 176.600 -0.033 0.000 1.024 30 E CA 0.359 56.769 56.400 0.017 0.000 0.861 30 E CB -0.043 29.657 29.700 0.000 0.000 0.788 30 E HN 0.356 nan 8.360 nan 0.000 0.521 31 R N -0.618 119.782 120.500 -0.167 0.000 2.235 31 R HA -0.010 4.332 4.340 0.004 0.000 0.213 31 R C -0.046 176.018 176.300 -0.393 0.000 1.059 31 R CA 0.589 56.489 56.100 -0.332 0.000 0.997 31 R CB 0.039 29.984 30.300 -0.591 0.000 0.884 31 R HN 0.179 nan 8.270 nan 0.000 0.462 32 Y N 0.469 120.787 120.300 0.031 0.000 2.528 32 Y HA 0.314 4.866 4.550 0.004 0.000 0.335 32 Y C 0.165 176.075 175.900 0.016 0.000 1.093 32 Y CA -1.375 56.730 58.100 0.008 0.000 1.134 32 Y CB 1.331 39.785 38.460 -0.009 0.000 1.253 32 Y HN -0.005 nan 8.280 nan 0.000 0.478 33 E N -0.114 120.175 120.200 0.148 0.000 2.433 33 E HA 0.843 5.196 4.350 0.004 0.000 0.278 33 E C -0.735 175.698 176.600 -0.280 0.000 0.976 33 E CA -1.279 55.151 56.400 0.051 0.000 0.793 33 E CB 2.582 32.405 29.700 0.204 0.000 1.311 33 E HN 0.918 nan 8.360 nan 0.000 0.460 34 G N -0.218 108.079 108.800 -0.838 0.000 2.351 34 G HA2 -0.141 3.822 3.960 0.004 0.000 0.353 34 G HA3 -0.141 3.822 3.960 0.004 0.000 0.353 34 G C -0.625 173.458 174.900 -1.362 0.000 1.358 34 G CA -0.319 43.819 45.100 -1.603 0.000 0.995 34 G HN 0.613 nan 8.290 nan 0.000 0.611 35 Y N -0.006 119.463 120.300 -1.384 0.000 2.097 35 Y HA -0.130 4.422 4.550 0.003 0.000 0.282 35 Y C 3.022 178.808 175.900 -0.190 0.000 1.152 35 Y CA 3.131 60.903 58.100 -0.547 0.000 1.136 35 Y CB -0.469 37.932 38.460 -0.098 0.000 0.975 35 Y HN 0.575 nan 8.280 nan 0.000 0.498 36 C N -0.988 118.404 119.300 0.154 0.000 2.448 36 C HA -0.062 4.401 4.460 0.004 0.000 0.280 36 C C 2.769 177.712 174.990 -0.079 0.000 1.398 36 C CA 0.756 59.811 59.018 0.063 0.000 1.774 36 C CB -1.179 26.625 27.740 0.107 0.000 1.888 36 C HN 0.498 nan 8.230 nan 0.000 0.519 37 V N 1.108 120.959 119.914 -0.104 0.000 2.307 37 V HA -0.173 3.949 4.120 0.004 0.000 0.245 37 V C 2.143 178.224 176.094 -0.021 0.000 1.045 37 V CA 2.125 64.401 62.300 -0.040 0.000 1.024 37 V CB -0.605 31.207 31.823 -0.017 0.000 0.651 37 V HN 0.432 nan 8.190 nan 0.000 0.449 38 D N -0.050 120.318 120.400 -0.052 0.000 2.117 38 D HA -0.141 4.502 4.640 0.004 0.000 0.197 38 D C 1.956 178.193 176.300 -0.105 0.000 0.987 38 D CA 1.113 55.105 54.000 -0.013 0.000 0.829 38 D CB -0.316 40.525 40.800 0.068 0.000 0.961 38 D HN 0.318 nan 8.370 nan 0.000 0.460 39 L N 1.005 122.097 121.223 -0.218 0.000 2.046 39 L HA -0.087 4.256 4.340 0.004 0.000 0.208 39 L C 2.100 178.849 176.870 -0.202 0.000 1.077 39 L CA 1.854 56.542 54.840 -0.253 0.000 0.747 39 L CB -0.907 40.935 42.059 -0.362 0.000 0.896 39 L HN -0.021 nan 8.230 nan 0.000 0.432 40 A N -0.421 122.283 122.820 -0.194 0.000 1.908 40 A HA -0.151 4.172 4.320 0.004 0.000 0.218 40 A C 2.466 179.804 177.584 -0.411 0.000 1.181 40 A CA 2.052 53.918 52.037 -0.284 0.000 0.627 40 A CB -1.228 17.636 19.000 -0.226 0.000 0.818 40 A HN 0.603 nan 8.150 nan 0.000 0.445 41 A N -0.636 122.073 122.820 -0.184 0.000 1.902 41 A HA -0.149 4.173 4.320 0.004 0.000 0.217 41 A C 1.993 179.490 177.584 -0.146 0.000 1.181 41 A CA 1.668 53.659 52.037 -0.077 0.000 0.623 41 A CB -0.424 18.619 19.000 0.072 0.000 0.818 41 A HN 0.484 nan 8.150 nan 0.000 0.443 42 E N -0.056 120.079 120.200 -0.109 0.000 2.051 42 E HA -0.148 4.204 4.350 0.004 0.000 0.192 42 E C 2.087 178.656 176.600 -0.052 0.000 0.991 42 E CA 0.983 57.360 56.400 -0.039 0.000 0.799 42 E CB -0.363 29.340 29.700 0.005 0.000 0.748 42 E HN 0.545 nan 8.360 nan 0.000 0.449 43 I N 1.104 121.590 120.570 -0.140 0.000 2.163 43 I HA -0.237 3.936 4.170 0.004 0.000 0.243 43 I C 2.435 178.321 176.117 -0.385 0.000 1.085 43 I CA 1.185 62.395 61.300 -0.150 0.000 1.347 43 I CB -1.374 36.559 38.000 -0.111 0.000 1.044 43 I HN -0.041 nan 8.210 nan 0.000 0.408 44 A N 0.475 122.878 122.820 -0.695 0.000 1.930 44 A HA -0.225 4.098 4.320 0.004 0.000 0.217 44 A C 2.466 179.607 177.584 -0.740 0.000 1.175 44 A CA 1.624 52.859 52.037 -1.335 0.000 0.627 44 A CB -0.500 17.863 19.000 -1.062 0.000 0.815 44 A HN 0.385 nan 8.150 nan 0.000 0.443 45 K N -0.924 119.218 120.400 -0.430 0.000 2.002 45 K HA -0.193 4.130 4.320 0.004 0.000 0.209 45 K C 1.619 177.980 176.600 -0.399 0.000 1.048 45 K CA 1.559 57.622 56.287 -0.372 0.000 0.930 45 K CB -0.325 31.938 32.500 -0.395 0.000 0.714 45 K HN 0.627 nan 8.250 nan 0.000 0.438 46 H N -1.027 117.940 119.070 -0.172 0.000 2.556 46 H HA 0.032 4.590 4.556 0.004 0.000 0.268 46 H C 1.475 176.745 175.328 -0.097 0.000 0.996 46 H CA 0.648 56.631 56.048 -0.108 0.000 1.157 46 H CB 0.192 29.908 29.762 -0.078 0.000 1.355 46 H HN 0.294 nan 8.280 nan 0.000 0.597 47 C N -0.752 118.491 119.300 -0.095 0.000 3.230 47 C HA 0.303 4.766 4.460 0.004 0.000 0.300 47 C C 1.609 176.594 174.990 -0.008 0.000 1.292 47 C CA 0.454 59.465 59.018 -0.012 0.000 1.707 47 C CB -0.047 27.741 27.740 0.080 0.000 2.181 47 C HN 0.746 nan 8.230 nan 0.000 0.655 48 G N 2.042 110.756 108.800 -0.144 0.000 2.289 48 G HA2 -0.214 3.749 3.960 0.004 0.000 0.280 48 G HA3 -0.214 3.749 3.960 0.004 0.000 0.280 48 G C -0.370 174.561 174.900 0.052 0.000 1.089 48 G CA 0.582 45.645 45.100 -0.060 0.000 0.939 48 G HN 0.783 nan 8.290 nan 0.000 0.499 49 F N -1.862 118.106 119.950 0.031 0.000 2.613 49 F HA 0.875 5.404 4.527 0.004 0.000 0.314 49 F C -0.235 175.640 175.800 0.124 0.000 1.075 49 F CA -2.536 55.498 58.000 0.056 0.000 0.945 49 F CB 1.180 40.206 39.000 0.043 0.000 1.310 49 F HN 0.029 nan 8.300 nan 0.000 0.467 50 K N 1.573 122.247 120.400 0.457 0.000 2.110 50 K HA 0.524 4.847 4.320 0.004 0.000 0.263 50 K C -1.598 175.310 176.600 0.513 0.000 0.975 50 K CA -0.737 55.763 56.287 0.355 0.000 0.895 50 K CB 1.643 34.234 32.500 0.151 0.000 1.060 50 K HN 0.804 nan 8.250 nan 0.000 0.448 51 Y N -1.279 119.151 120.300 0.216 0.000 2.625 51 Y HA 0.527 5.079 4.550 0.004 0.000 0.338 51 Y C -1.315 174.642 175.900 0.095 0.000 1.123 51 Y CA -1.490 56.715 58.100 0.175 0.000 1.046 51 Y CB 1.338 39.973 38.460 0.292 0.000 1.299 51 Y HN 0.392 nan 8.280 nan 0.000 0.464 52 K N 2.849 123.297 120.400 0.081 0.000 2.463 52 K HA 0.563 4.885 4.320 0.004 0.000 0.255 52 K C -1.831 174.827 176.600 0.095 0.000 0.942 52 K CA -0.601 55.686 56.287 -0.000 0.000 0.814 52 K CB 1.243 33.748 32.500 0.008 0.000 1.122 52 K HN 0.913 nan 8.250 nan 0.000 0.425 53 L N 3.987 125.262 121.223 0.087 0.000 2.319 53 L HA 0.308 4.650 4.340 0.004 0.000 0.280 53 L C 0.271 177.126 176.870 -0.025 0.000 1.099 53 L CA -0.284 54.580 54.840 0.041 0.000 0.828 53 L CB 1.215 43.260 42.059 -0.023 0.000 1.150 53 L HN 0.783 nan 8.230 nan 0.000 0.442 54 T N 0.645 115.157 114.554 -0.071 0.000 2.900 54 T HA 0.602 4.955 4.350 0.004 0.000 0.295 54 T C -0.437 174.188 174.700 -0.125 0.000 1.044 54 T CA -0.853 61.210 62.100 -0.062 0.000 0.995 54 T CB 2.024 70.878 68.868 -0.023 0.000 1.072 54 T HN 0.147 nan 8.240 nan 0.000 0.473 55 I N 2.839 123.349 120.570 -0.100 0.000 2.331 55 I HA 0.271 4.444 4.170 0.004 0.000 0.292 55 I C 0.911 176.981 176.117 -0.079 0.000 0.998 55 I CA -1.124 60.107 61.300 -0.115 0.000 1.267 55 I CB 1.372 39.325 38.000 -0.078 0.000 1.386 55 I HN 0.676 nan 8.210 nan 0.000 0.476 56 V N 7.592 127.445 119.914 -0.102 0.000 2.644 56 V HA 0.021 4.144 4.120 0.004 0.000 0.305 56 V C 1.617 177.679 176.094 -0.054 0.000 1.053 56 V CA 0.971 63.222 62.300 -0.081 0.000 1.186 56 V CB 1.015 32.768 31.823 -0.117 0.000 0.895 56 V HN 1.040 nan 8.190 nan 0.000 0.490 57 G N 5.048 113.831 108.800 -0.027 0.000 2.476 57 G HA2 -0.268 3.694 3.960 0.004 0.000 0.218 57 G HA3 -0.268 3.694 3.960 0.004 0.000 0.218 57 G C 0.844 175.737 174.900 -0.011 0.000 1.164 57 G CA 1.015 46.108 45.100 -0.012 0.000 0.768 57 G HN 1.032 nan 8.290 nan 0.000 0.560 58 D N -0.790 119.605 120.400 -0.009 0.000 2.340 58 D HA 0.264 4.906 4.640 0.004 0.000 0.220 58 D C 1.634 177.924 176.300 -0.017 0.000 1.039 58 D CA 0.427 54.426 54.000 -0.002 0.000 0.866 58 D CB -0.650 40.161 40.800 0.018 0.000 0.913 58 D HN 0.483 nan 8.370 nan 0.000 0.523 59 G N 0.276 109.046 108.800 -0.051 0.000 2.283 59 G HA2 -0.336 3.626 3.960 0.004 0.000 0.280 59 G HA3 -0.336 3.626 3.960 0.004 0.000 0.280 59 G C -0.034 174.807 174.900 -0.099 0.000 1.029 59 G CA 0.512 45.562 45.100 -0.084 0.000 0.840 59 G HN 0.489 nan 8.290 nan 0.000 0.505 60 K N -1.894 118.445 120.400 -0.103 0.000 2.340 60 K HA 0.597 4.920 4.320 0.004 0.000 0.244 60 K C 0.493 177.009 176.600 -0.140 0.000 0.973 60 K CA -1.095 55.166 56.287 -0.043 0.000 0.828 60 K CB 1.276 33.809 32.500 0.056 0.000 1.226 60 K HN -0.004 nan 8.250 nan 0.000 0.437 61 Y N 0.214 120.539 120.300 0.041 0.000 2.177 61 Y HA 0.152 4.704 4.550 0.004 0.000 0.291 61 Y C 1.132 177.083 175.900 0.085 0.000 1.117 61 Y CA 0.771 58.895 58.100 0.040 0.000 1.114 61 Y CB 0.607 39.085 38.460 0.030 0.000 1.017 61 Y HN 0.760 nan 8.280 nan 0.000 0.505 62 G N -0.574 108.409 108.800 0.306 0.000 1.853 62 G HA2 0.507 4.470 3.960 0.004 0.000 0.225 62 G HA3 0.507 4.470 3.960 0.004 0.000 0.225 62 G C -1.739 173.428 174.900 0.445 0.000 1.960 62 G CA -0.253 45.055 45.100 0.347 0.000 0.909 62 G HN 0.395 nan 8.290 nan 0.000 0.599 63 A N 2.445 125.477 122.820 0.353 0.000 2.539 63 A HA 0.930 5.252 4.320 0.004 0.000 0.296 63 A C -0.349 177.070 177.584 -0.275 0.000 1.073 63 A CA -0.878 51.206 52.037 0.078 0.000 0.700 63 A CB 1.851 20.875 19.000 0.040 0.000 1.296 63 A HN 0.827 nan 8.150 nan 0.000 0.405 64 R N 1.156 121.170 120.500 -0.810 0.000 2.255 64 R HA 0.329 4.671 4.340 0.004 0.000 0.326 64 R C -1.124 174.916 176.300 -0.433 0.000 0.986 64 R CA -0.404 55.120 56.100 -0.959 0.000 0.847 64 R CB 0.765 30.147 30.300 -1.530 0.000 1.111 64 R HN 0.847 nan 8.270 nan 0.000 0.452 65 D N 3.144 123.383 120.400 -0.268 0.000 2.371 65 D HA 0.077 4.719 4.640 0.004 0.000 0.256 65 D C 1.062 177.275 176.300 -0.146 0.000 1.193 65 D CA 0.279 54.188 54.000 -0.152 0.000 0.881 65 D CB 1.410 42.158 40.800 -0.086 0.000 1.143 65 D HN 0.596 nan 8.370 nan 0.000 0.473 66 A N 4.254 127.004 122.820 -0.117 0.000 1.940 66 A HA -0.216 4.106 4.320 0.004 0.000 0.219 66 A C 1.673 179.217 177.584 -0.067 0.000 1.176 66 A CA 1.547 53.529 52.037 -0.092 0.000 0.631 66 A CB -0.332 18.627 19.000 -0.068 0.000 0.814 66 A HN 0.726 nan 8.150 nan 0.000 0.446 67 D N -0.297 120.070 120.400 -0.056 0.000 2.096 67 D HA -0.117 4.526 4.640 0.004 0.000 0.214 67 D C 2.317 178.594 176.300 -0.039 0.000 0.974 67 D CA 2.424 56.400 54.000 -0.040 0.000 0.890 67 D CB -1.217 39.564 40.800 -0.032 0.000 1.016 67 D HN 0.543 nan 8.370 nan 0.000 0.447 68 T N -1.175 113.355 114.554 -0.040 0.000 2.897 68 T HA -0.172 4.181 4.350 0.004 0.000 0.271 68 T C 0.999 175.680 174.700 -0.032 0.000 1.084 68 T CA 1.540 63.621 62.100 -0.033 0.000 1.123 68 T CB -0.040 68.809 68.868 -0.031 0.000 0.865 68 T HN 0.006 nan 8.240 nan 0.000 0.496 69 K N -0.310 120.055 120.400 -0.058 0.000 3.341 69 K HA -0.078 4.245 4.320 0.004 0.000 0.305 69 K C -0.377 176.202 176.600 -0.036 0.000 1.270 69 K CA 0.579 56.825 56.287 -0.068 0.000 0.897 69 K CB -2.407 30.084 32.500 -0.015 0.000 1.264 69 K HN 0.700 nan 8.250 nan 0.000 0.468 70 I N 0.359 120.914 120.570 -0.025 0.000 2.365 70 I HA 0.215 4.388 4.170 0.004 0.000 0.291 70 I C 0.391 176.568 176.117 0.100 0.000 1.004 70 I CA -0.674 60.684 61.300 0.097 0.000 1.311 70 I CB 0.699 38.724 38.000 0.042 0.000 1.401 70 I HN 0.023 nan 8.210 nan 0.000 0.491 71 W N 6.203 127.672 121.300 0.281 0.000 2.316 71 W HA 0.197 4.859 4.660 0.004 0.000 0.311 71 W C 0.468 177.102 176.519 0.191 0.000 1.217 71 W CA -0.122 57.323 57.345 0.168 0.000 1.199 71 W CB 0.644 30.121 29.460 0.028 0.000 1.202 71 W HN 0.520 nan 8.180 nan 0.000 0.528 72 N N 1.800 120.704 118.700 0.341 0.000 2.643 72 N HA 0.770 5.513 4.740 0.004 0.000 0.305 72 N C 0.709 176.344 175.510 0.209 0.000 1.283 72 N CA 0.066 53.255 53.050 0.232 0.000 0.946 72 N CB -0.243 38.326 38.487 0.137 0.000 1.149 72 N HN 0.660 nan 8.380 nan 0.000 0.600 73 G N -0.613 108.261 108.800 0.122 0.000 2.578 73 G HA2 -0.336 3.626 3.960 0.004 0.000 0.275 73 G HA3 -0.336 3.626 3.960 0.004 0.000 0.275 73 G C 0.699 175.616 174.900 0.029 0.000 1.271 73 G CA 0.711 45.846 45.100 0.059 0.000 0.941 73 G HN 0.671 nan 8.290 nan 0.000 0.564 74 M N -0.675 118.911 119.600 -0.023 0.000 2.159 74 M HA -0.092 4.390 4.480 0.004 0.000 0.263 74 M C 2.797 179.049 176.300 -0.080 0.000 1.063 74 M CA 1.933 57.198 55.300 -0.058 0.000 1.110 74 M CB -0.525 32.026 32.600 -0.082 0.000 1.374 74 M HN 0.357 nan 8.290 nan 0.000 0.411 75 V N 0.308 120.183 119.914 -0.065 0.000 2.343 75 V HA -0.206 3.916 4.120 0.004 0.000 0.247 75 V C 2.576 178.506 176.094 -0.272 0.000 1.051 75 V CA 2.186 64.352 62.300 -0.223 0.000 1.036 75 V CB -1.646 30.019 31.823 -0.264 0.000 0.654 75 V HN 0.632 nan 8.190 nan 0.000 0.451 76 G N -0.753 108.009 108.800 -0.063 0.000 2.418 76 G HA2 -0.228 3.735 3.960 0.004 0.000 0.217 76 G HA3 -0.228 3.735 3.960 0.004 0.000 0.217 76 G C 1.462 176.317 174.900 -0.075 0.000 1.158 76 G CA 0.736 45.812 45.100 -0.041 0.000 0.771 76 G HN 0.544 nan 8.290 nan 0.000 0.545 77 E N -0.094 120.096 120.200 -0.018 0.000 2.160 77 E HA -0.075 4.278 4.350 0.004 0.000 0.195 77 E C 2.524 179.071 176.600 -0.088 0.000 0.991 77 E CA 0.518 56.908 56.400 -0.016 0.000 0.810 77 E CB -0.114 29.570 29.700 -0.027 0.000 0.742 77 E HN 0.442 nan 8.360 nan 0.000 0.466 78 L N -0.070 121.046 121.223 -0.179 0.000 2.049 78 L HA -0.109 4.233 4.340 0.004 0.000 0.203 78 L C 2.444 179.155 176.870 -0.265 0.000 1.074 78 L CA 0.565 55.277 54.840 -0.213 0.000 0.749 78 L CB -0.390 41.512 42.059 -0.261 0.000 0.907 78 L HN -0.007 nan 8.230 nan 0.000 0.439 79 V N -1.027 118.626 119.914 -0.437 0.000 2.594 79 V HA -0.260 3.862 4.120 0.004 0.000 0.253 79 V C 1.593 177.444 176.094 -0.405 0.000 1.069 79 V CA 1.466 63.456 62.300 -0.517 0.000 1.082 79 V CB -0.694 30.658 31.823 -0.785 0.000 0.680 79 V HN 0.370 nan 8.190 nan 0.000 0.469 80 Y N 0.193 120.464 120.300 -0.048 0.000 2.493 80 Y HA 0.504 5.056 4.550 0.004 0.000 0.275 80 Y C 1.800 177.682 175.900 -0.029 0.000 1.183 80 Y CA -0.502 57.585 58.100 -0.021 0.000 1.258 80 Y CB -0.379 38.084 38.460 0.004 0.000 1.108 80 Y HN 0.272 nan 8.280 nan 0.000 0.521 81 G N 0.527 109.348 108.800 0.034 0.000 2.198 81 G HA2 -0.295 3.667 3.960 0.004 0.000 0.257 81 G HA3 -0.295 3.667 3.960 0.004 0.000 0.257 81 G C 1.224 176.129 174.900 0.010 0.000 1.042 81 G CA 0.457 45.561 45.100 0.007 0.000 0.791 81 G HN 0.239 nan 8.290 nan 0.000 0.502 82 K N -0.654 119.754 120.400 0.012 0.000 2.284 82 K HA 0.539 4.862 4.320 0.004 0.000 0.198 82 K C 1.206 177.795 176.600 -0.019 0.000 1.048 82 K CA 1.247 57.539 56.287 0.008 0.000 0.987 82 K CB 0.522 33.039 32.500 0.028 0.000 0.800 82 K HN 1.110 nan 8.250 nan 0.000 0.486 83 A N 0.734 123.529 122.820 -0.042 0.000 2.515 83 A HA 0.459 4.782 4.320 0.004 0.000 0.296 83 A C -0.540 176.993 177.584 -0.085 0.000 1.094 83 A CA -0.615 51.387 52.037 -0.058 0.000 0.718 83 A CB 1.196 20.159 19.000 -0.061 0.000 1.307 83 A HN -0.057 nan 8.150 nan 0.000 0.408 84 D N -0.044 120.298 120.400 -0.096 0.000 2.366 84 D HA 0.206 4.848 4.640 0.004 0.000 0.205 84 D C 0.052 176.265 176.300 -0.145 0.000 1.022 84 D CA 1.081 55.005 54.000 -0.127 0.000 0.868 84 D CB 0.828 41.538 40.800 -0.150 0.000 0.953 84 D HN 0.470 nan 8.370 nan 0.000 0.514 85 I N -0.198 120.295 120.570 -0.128 0.000 2.828 85 I HA 0.422 4.594 4.170 0.004 0.000 0.295 85 I C -2.049 174.014 176.117 -0.090 0.000 1.459 85 I CA -0.811 60.418 61.300 -0.119 0.000 1.015 85 I CB 2.104 40.029 38.000 -0.126 0.000 1.345 85 I HN -0.209 nan 8.210 nan 0.000 0.449 86 A N 8.030 130.801 122.820 -0.082 0.000 2.287 86 A HA 0.797 5.120 4.320 0.004 0.000 0.317 86 A C -1.036 176.541 177.584 -0.011 0.000 1.220 86 A CA -0.430 51.572 52.037 -0.058 0.000 0.835 86 A CB 0.618 19.577 19.000 -0.069 0.000 1.180 86 A HN 0.563 nan 8.150 nan 0.000 0.500 87 I N 2.517 123.072 120.570 -0.025 0.000 2.437 87 I HA 0.620 4.793 4.170 0.004 0.000 0.279 87 I C 0.203 176.308 176.117 -0.020 0.000 1.028 87 I CA 0.026 61.313 61.300 -0.022 0.000 1.142 87 I CB 1.285 39.236 38.000 -0.080 0.000 1.266 87 I HN 0.806 nan 8.210 nan 0.000 0.461 88 A N 7.631 130.483 122.820 0.053 0.000 2.540 88 A HA 0.684 5.007 4.320 0.004 0.000 0.291 88 A C -2.831 174.743 177.584 -0.017 0.000 1.083 88 A CA -0.901 51.131 52.037 -0.009 0.000 0.650 88 A CB 1.263 20.227 19.000 -0.060 0.000 1.292 88 A HN 0.365 nan 8.150 nan 0.000 0.435 89 P HA 0.282 nan 4.420 nan 0.000 0.235 89 P C -0.859 175.923 177.300 -0.864 0.000 1.765 89 P CA 0.249 62.613 63.100 -1.227 0.000 1.034 89 P CB -0.382 30.201 31.700 -1.862 0.000 1.984 90 L N 2.298 123.360 121.223 -0.267 0.000 2.257 90 L HA 0.327 4.669 4.340 0.004 0.000 0.290 90 L C 0.200 177.108 176.870 0.063 0.000 1.044 90 L CA 0.042 54.907 54.840 0.041 0.000 0.810 90 L CB 0.946 43.174 42.059 0.281 0.000 1.193 90 L HN -0.018 nan 8.230 nan 0.000 0.425 91 T N 6.168 120.748 114.554 0.044 0.000 2.916 91 T HA 0.293 4.645 4.350 0.004 0.000 0.303 91 T C 0.520 175.030 174.700 -0.317 0.000 1.025 91 T CA 0.108 62.192 62.100 -0.025 0.000 1.142 91 T CB 0.073 68.921 68.868 -0.033 0.000 0.947 91 T HN 0.388 nan 8.240 nan 0.000 0.544 92 I N 4.488 124.695 120.570 -0.605 0.000 2.421 92 I HA 0.196 4.369 4.170 0.004 0.000 0.291 92 I C 1.093 176.929 176.117 -0.469 0.000 1.089 92 I CA -0.142 60.498 61.300 -1.101 0.000 1.354 92 I CB 0.006 37.478 38.000 -0.881 0.000 1.413 92 I HN 0.698 nan 8.210 nan 0.000 0.513 93 T N 2.630 117.042 114.554 -0.236 0.000 2.916 93 T HA 0.340 4.692 4.350 0.004 0.000 0.292 93 T C 0.531 175.281 174.700 0.083 0.000 1.055 93 T CA -0.892 61.192 62.100 -0.026 0.000 1.009 93 T CB 2.043 70.942 68.868 0.051 0.000 1.118 93 T HN 0.356 nan 8.240 nan 0.000 0.497 94 L N 2.580 123.841 121.223 0.064 0.000 1.989 94 L HA -0.046 4.297 4.340 0.004 0.000 0.211 94 L C 2.717 179.668 176.870 0.134 0.000 1.071 94 L CA 2.622 57.513 54.840 0.084 0.000 0.749 94 L CB -1.010 41.081 42.059 0.053 0.000 0.890 94 L HN 0.790 nan 8.230 nan 0.000 0.431 95 V N -2.271 117.741 119.914 0.163 0.000 2.392 95 V HA -0.262 3.861 4.120 0.004 0.000 0.249 95 V C 2.570 178.866 176.094 0.337 0.000 1.059 95 V CA 2.055 64.504 62.300 0.249 0.000 1.051 95 V CB -1.109 30.868 31.823 0.257 0.000 0.658 95 V HN 0.491 nan 8.190 nan 0.000 0.455 96 R N 0.317 120.995 120.500 0.296 0.000 2.093 96 R HA -0.051 4.292 4.340 0.004 0.000 0.224 96 R C 2.392 178.713 176.300 0.034 0.000 1.101 96 R CA 1.350 57.529 56.100 0.133 0.000 0.979 96 R CB -0.341 30.142 30.300 0.304 0.000 0.877 96 R HN 0.592 nan 8.270 nan 0.000 0.441 97 E N 1.384 121.708 120.200 0.207 0.000 2.333 97 E HA -0.167 4.186 4.350 0.004 0.000 0.198 97 E C 1.128 177.747 176.600 0.032 0.000 1.007 97 E CA 1.190 57.681 56.400 0.151 0.000 0.845 97 E CB 0.084 29.916 29.700 0.220 0.000 0.766 97 E HN 0.318 nan 8.360 nan 0.000 0.507 98 E N -0.791 119.434 120.200 0.041 0.000 2.285 98 E HA -0.079 4.273 4.350 0.004 0.000 0.194 98 E C 1.714 178.293 176.600 -0.036 0.000 0.997 98 E CA 1.166 57.584 56.400 0.029 0.000 0.845 98 E CB 0.371 30.125 29.700 0.091 0.000 0.782 98 E HN 0.383 nan 8.360 nan 0.000 0.491 99 V N -1.554 118.274 119.914 -0.145 0.000 3.570 99 V HA 0.267 4.390 4.120 0.004 0.000 0.257 99 V C 0.826 176.720 176.094 -0.333 0.000 1.272 99 V CA -0.228 61.913 62.300 -0.266 0.000 1.079 99 V CB -0.208 31.322 31.823 -0.488 0.000 0.829 99 V HN 0.107 nan 8.190 nan 0.000 0.454 100 I N -2.839 117.518 120.570 -0.355 0.000 3.264 100 I HA 0.720 4.893 4.170 0.004 0.000 0.315 100 I C -1.668 174.248 176.117 -0.334 0.000 1.154 100 I CA -0.842 60.229 61.300 -0.381 0.000 0.962 100 I CB 2.260 39.945 38.000 -0.526 0.000 1.265 100 I HN -0.183 nan 8.210 nan 0.000 0.463 101 D N 1.744 121.958 120.400 -0.310 0.000 2.185 101 D HA 0.516 5.159 4.640 0.004 0.000 0.247 101 D C -1.328 174.818 176.300 -0.257 0.000 1.027 101 D CA 0.157 54.040 54.000 -0.194 0.000 0.861 101 D CB 2.152 42.893 40.800 -0.099 0.000 1.202 101 D HN 0.251 nan 8.370 nan 0.000 0.453 102 F N 0.718 120.655 119.950 -0.023 0.000 2.480 102 F HA 0.219 4.748 4.527 0.004 0.000 0.329 102 F C 1.287 177.099 175.800 0.019 0.000 1.091 102 F CA -0.706 57.295 58.000 0.002 0.000 0.972 102 F CB 1.480 40.480 39.000 -0.000 0.000 1.150 102 F HN 0.144 nan 8.300 nan 0.000 0.467 103 S N 2.416 118.283 115.700 0.278 0.000 2.641 103 S HA 0.407 4.880 4.470 0.004 0.000 0.261 103 S C -0.034 174.666 174.600 0.168 0.000 1.257 103 S CA -1.005 57.306 58.200 0.184 0.000 0.983 103 S CB 0.582 63.898 63.200 0.193 0.000 0.990 103 S HN 0.379 nan 8.310 nan 0.000 0.572 104 K N 1.859 122.329 120.400 0.116 0.000 2.276 104 K HA 0.296 4.618 4.320 0.004 0.000 0.259 104 K C -2.343 174.306 176.600 0.081 0.000 1.001 104 K CA -1.896 54.434 56.287 0.071 0.000 0.927 104 K CB -0.381 32.150 32.500 0.053 0.000 0.969 104 K HN 0.543 nan 8.250 nan 0.000 0.490 105 P HA -0.024 nan 4.420 nan 0.000 0.268 105 P C 0.113 177.426 177.300 0.021 0.000 1.204 105 P CA 0.135 63.189 63.100 -0.077 0.000 0.768 105 P CB 0.117 31.714 31.700 -0.171 0.000 0.842 106 F N 1.300 121.302 119.950 0.087 0.000 2.749 106 F HA 0.499 5.029 4.527 0.004 0.000 0.300 106 F C 0.534 176.412 175.800 0.129 0.000 1.103 106 F CA -0.443 57.633 58.000 0.127 0.000 1.342 106 F CB 0.193 39.309 39.000 0.193 0.000 1.098 106 F HN 0.123 nan 8.300 nan 0.000 0.586 107 M N 0.607 120.060 119.600 -0.245 0.000 2.365 107 M HA 0.468 4.951 4.480 0.004 0.000 0.288 107 M C -1.561 174.505 176.300 -0.390 0.000 1.152 107 M CA -0.274 54.907 55.300 -0.198 0.000 0.948 107 M CB 2.075 34.615 32.600 -0.099 0.000 1.729 107 M HN -0.085 nan 8.290 nan 0.000 0.487 108 S N 4.446 119.962 115.700 -0.308 0.000 2.608 108 S HA 0.943 5.416 4.470 0.004 0.000 0.291 108 S C -0.903 173.468 174.600 -0.382 0.000 1.146 108 S CA -0.788 57.210 58.200 -0.336 0.000 1.043 108 S CB 1.563 64.633 63.200 -0.216 0.000 1.037 108 S HN 0.656 nan 8.310 nan 0.000 0.520 109 L N -1.174 119.812 121.223 -0.394 0.000 2.933 109 L HA 1.062 5.404 4.340 0.004 0.000 0.271 109 L C -0.475 176.217 176.870 -0.295 0.000 1.071 109 L CA -0.968 53.662 54.840 -0.350 0.000 0.938 109 L CB 1.234 43.015 42.059 -0.464 0.000 1.534 109 L HN 0.794 nan 8.230 nan 0.000 0.396 110 G N -0.269 108.380 108.800 -0.252 0.000 2.576 110 G HA2 0.556 4.518 3.960 0.004 0.000 0.290 110 G HA3 0.556 4.518 3.960 0.004 0.000 0.290 110 G C -1.539 173.213 174.900 -0.247 0.000 1.442 110 G CA -0.972 43.968 45.100 -0.266 0.000 0.792 110 G HN 0.716 nan 8.290 nan 0.000 0.491 111 I N 1.636 122.007 120.570 -0.331 0.000 2.648 111 I HA 0.343 4.516 4.170 0.004 0.000 0.284 111 I C 0.852 176.859 176.117 -0.183 0.000 1.153 111 I CA 0.273 61.404 61.300 -0.282 0.000 1.426 111 I CB 1.043 38.775 38.000 -0.446 0.000 1.381 111 I HN 0.598 nan 8.210 nan 0.000 0.571 112 S N 6.212 121.846 115.700 -0.109 0.000 2.661 112 S HA 0.730 5.203 4.470 0.004 0.000 0.285 112 S C -0.762 173.815 174.600 -0.039 0.000 1.138 112 S CA -0.982 57.184 58.200 -0.058 0.000 0.855 112 S CB 1.880 65.058 63.200 -0.037 0.000 1.136 112 S HN 0.403 nan 8.310 nan 0.000 0.484 113 I N 1.508 122.069 120.570 -0.015 0.000 2.377 113 I HA 0.434 4.606 4.170 0.004 0.000 0.293 113 I C -0.336 175.787 176.117 0.009 0.000 0.987 113 I CA -0.527 60.764 61.300 -0.014 0.000 1.185 113 I CB 1.735 39.725 38.000 -0.017 0.000 1.341 113 I HN 0.630 nan 8.210 nan 0.000 0.455 114 M N 8.462 128.079 119.600 0.028 0.000 2.227 114 M HA 0.642 5.125 4.480 0.004 0.000 0.335 114 M C -1.217 175.130 176.300 0.079 0.000 1.053 114 M CA -0.528 54.821 55.300 0.081 0.000 0.973 114 M CB 1.462 34.158 32.600 0.160 0.000 1.623 114 M HN 0.643 nan 8.290 nan 0.000 0.434 115 I N 0.833 121.442 120.570 0.065 0.000 3.002 115 I HA 0.592 4.764 4.170 0.004 0.000 0.310 115 I C -1.153 175.005 176.117 0.068 0.000 1.087 115 I CA -1.124 60.209 61.300 0.056 0.000 1.017 115 I CB 2.021 40.036 38.000 0.025 0.000 1.226 115 I HN 0.706 nan 8.210 nan 0.000 0.443 116 K N 2.912 123.353 120.400 0.069 0.000 2.249 116 K HA 0.283 4.606 4.320 0.004 0.000 0.280 116 K C -0.438 176.189 176.600 0.046 0.000 1.033 116 K CA -0.495 55.831 56.287 0.063 0.000 0.946 116 K CB 0.836 33.377 32.500 0.068 0.000 1.005 116 K HN 0.596 nan 8.250 nan 0.000 0.469 117 K N 1.850 122.274 120.400 0.040 0.000 2.472 117 K HA -0.026 4.296 4.320 0.004 0.000 0.280 117 K C 0.732 177.348 176.600 0.027 0.000 1.028 117 K CA 1.079 57.385 56.287 0.031 0.000 1.045 117 K CB 0.449 32.967 32.500 0.029 0.000 0.902 117 K HN 0.986 nan 8.250 nan 0.000 0.478 118 G N 2.183 110.997 108.800 0.022 0.000 2.436 118 G HA2 -0.227 3.736 3.960 0.004 0.000 0.204 118 G HA3 -0.227 3.736 3.960 0.004 0.000 0.204 118 G C 0.166 175.076 174.900 0.017 0.000 1.026 118 G CA -0.393 44.718 45.100 0.019 0.000 0.658 118 G HN 0.563 nan 8.290 nan 0.000 0.499 119 T N 4.775 119.341 114.554 0.020 0.000 2.866 119 T HA 0.411 4.763 4.350 0.004 0.000 0.293 119 T C -1.696 173.007 174.700 0.005 0.000 1.005 119 T CA 0.680 62.790 62.100 0.016 0.000 1.162 119 T CB 1.383 70.262 68.868 0.019 0.000 0.968 119 T HN 0.315 nan 8.240 nan 0.000 0.530 120 P HA 0.302 nan 4.420 nan 0.000 0.226 120 P C -0.918 176.371 177.300 -0.018 0.000 1.783 120 P CA -0.103 62.993 63.100 -0.007 0.000 0.980 120 P CB -0.219 31.478 31.700 -0.005 0.000 1.967 121 I N 1.378 121.935 120.570 -0.021 0.000 2.571 121 I HA 0.218 4.390 4.170 0.004 0.000 0.289 121 I C 0.760 176.859 176.117 -0.029 0.000 1.115 121 I CA -0.548 60.729 61.300 -0.038 0.000 1.045 121 I CB 2.358 40.323 38.000 -0.057 0.000 1.238 121 I HN 0.070 nan 8.210 nan 0.000 0.424 122 E N 3.022 123.204 120.200 -0.030 0.000 2.601 122 E HA 0.168 4.520 4.350 0.004 0.000 0.219 122 E C -0.014 176.575 176.600 -0.019 0.000 0.964 122 E CA -0.010 56.379 56.400 -0.019 0.000 1.050 122 E CB 1.048 30.740 29.700 -0.014 0.000 1.068 122 E HN 0.711 nan 8.360 nan 0.000 0.496 123 S N -1.540 114.142 115.700 -0.031 0.000 2.636 123 S HA 0.537 5.009 4.470 0.004 0.000 0.266 123 S C 0.570 175.149 174.600 -0.035 0.000 1.147 123 S CA -0.370 57.819 58.200 -0.019 0.000 0.815 123 S CB 0.899 64.093 63.200 -0.010 0.000 1.119 123 S HN -0.045 nan 8.310 nan 0.000 0.470 124 A N 0.552 123.380 122.820 0.013 0.000 1.930 124 A HA 0.026 4.349 4.320 0.004 0.000 0.217 124 A C 1.952 179.524 177.584 -0.019 0.000 1.175 124 A CA 1.558 53.617 52.037 0.036 0.000 0.627 124 A CB -0.960 18.182 19.000 0.237 0.000 0.815 124 A HN 0.799 nan 8.150 nan 0.000 0.443 125 E N 0.462 120.651 120.200 -0.019 0.000 2.085 125 E HA -0.205 4.147 4.350 0.004 0.000 0.194 125 E C 1.416 177.979 176.600 -0.060 0.000 0.994 125 E CA 1.509 57.885 56.400 -0.041 0.000 0.801 125 E CB -0.272 29.404 29.700 -0.039 0.000 0.743 125 E HN 0.548 nan 8.360 nan 0.000 0.453 126 D N 0.373 120.732 120.400 -0.068 0.000 2.097 126 D HA -0.128 4.514 4.640 0.004 0.000 0.195 126 D C 2.191 178.414 176.300 -0.128 0.000 0.989 126 D CA 0.638 54.590 54.000 -0.080 0.000 0.827 126 D CB -0.356 40.402 40.800 -0.069 0.000 0.966 126 D HN 0.176 nan 8.370 nan 0.000 0.456 127 L N 0.846 121.941 121.223 -0.212 0.000 2.046 127 L HA -0.169 4.174 4.340 0.004 0.000 0.208 127 L C 2.477 179.139 176.870 -0.347 0.000 1.077 127 L CA 1.422 56.015 54.840 -0.411 0.000 0.747 127 L CB -0.520 41.068 42.059 -0.785 0.000 0.896 127 L HN 0.105 nan 8.230 nan 0.000 0.432 128 S N -0.608 114.974 115.700 -0.197 0.000 2.447 128 S HA -0.150 4.323 4.470 0.004 0.000 0.233 128 S C 1.679 176.272 174.600 -0.012 0.000 1.006 128 S CA 0.701 58.882 58.200 -0.032 0.000 0.957 128 S CB -0.196 63.022 63.200 0.031 0.000 0.773 128 S HN 0.400 nan 8.310 nan 0.000 0.507 129 K N 0.872 121.247 120.400 -0.043 0.000 2.417 129 K HA 0.170 4.493 4.320 0.004 0.000 0.196 129 K C 0.271 176.851 176.600 -0.034 0.000 1.023 129 K CA -0.031 56.240 56.287 -0.027 0.000 1.122 129 K CB 0.247 32.730 32.500 -0.028 0.000 0.850 129 K HN 0.704 nan 8.250 nan 0.000 0.521 130 Q N -2.002 117.766 119.800 -0.053 0.000 2.605 130 Q HA 0.279 4.622 4.340 0.004 0.000 0.296 130 Q C 0.296 176.242 176.000 -0.089 0.000 1.056 130 Q CA -0.874 54.897 55.803 -0.054 0.000 0.778 130 Q CB 1.471 30.179 28.738 -0.051 0.000 1.497 130 Q HN -0.117 nan 8.270 nan 0.000 0.443 131 T N -2.057 112.451 114.554 -0.077 0.000 2.993 131 T HA 0.073 4.426 4.350 0.004 0.000 0.260 131 T C 0.489 175.160 174.700 -0.049 0.000 0.939 131 T CA 0.713 62.742 62.100 -0.118 0.000 0.886 131 T CB 0.048 68.887 68.868 -0.048 0.000 1.209 131 T HN 0.711 nan 8.240 nan 0.000 0.518 132 E N 0.798 120.989 120.200 -0.015 0.000 2.204 132 E HA 0.086 4.438 4.350 0.004 0.000 0.194 132 E C 0.394 177.012 176.600 0.030 0.000 0.989 132 E CA 0.531 56.939 56.400 0.013 0.000 0.824 132 E CB -0.197 29.510 29.700 0.012 0.000 0.756 132 E HN 0.520 nan 8.360 nan 0.000 0.477 133 I N 2.185 122.769 120.570 0.023 0.000 2.297 133 I HA 0.260 4.432 4.170 0.004 0.000 0.291 133 I C 0.165 176.341 176.117 0.099 0.000 1.033 133 I CA -0.805 60.528 61.300 0.055 0.000 1.253 133 I CB 1.155 39.172 38.000 0.028 0.000 1.396 133 I HN 0.104 nan 8.210 nan 0.000 0.476 134 A N 7.282 130.187 122.820 0.142 0.000 2.332 134 A HA 0.616 4.938 4.320 0.004 0.000 0.258 134 A C -0.860 176.799 177.584 0.126 0.000 1.087 134 A CA 0.073 52.219 52.037 0.182 0.000 0.802 134 A CB 0.371 19.537 19.000 0.278 0.000 1.042 134 A HN 0.706 nan 8.150 nan 0.000 0.489 135 Y N -2.127 118.160 120.300 -0.022 0.000 2.552 135 Y HA 0.729 5.282 4.550 0.004 0.000 0.337 135 Y C -0.042 175.771 175.900 -0.146 0.000 1.094 135 Y CA -0.528 57.394 58.100 -0.296 0.000 1.028 135 Y CB 0.685 39.018 38.460 -0.212 0.000 1.321 135 Y HN 1.146 nan 8.280 nan 0.000 0.456 136 G N 0.279 109.024 108.800 -0.091 0.000 2.706 136 G HA2 0.692 4.655 3.960 0.004 0.000 0.307 136 G HA3 0.692 4.655 3.960 0.004 0.000 0.307 136 G C -1.167 173.845 174.900 0.187 0.000 1.307 136 G CA -0.341 44.722 45.100 -0.061 0.000 0.790 136 G HN 1.292 nan 8.290 nan 0.000 0.503 137 T N -2.692 112.045 114.554 0.305 0.000 2.647 137 T HA 0.663 5.016 4.350 0.004 0.000 0.295 137 T C -0.262 174.792 174.700 0.590 0.000 1.126 137 T CA -0.791 61.583 62.100 0.457 0.000 1.040 137 T CB 0.759 69.845 68.868 0.365 0.000 1.472 137 T HN 0.527 nan 8.240 nan 0.000 0.500 138 L N 2.172 123.692 121.223 0.495 0.000 2.485 138 L HA 0.180 4.523 4.340 0.004 0.000 0.275 138 L C 1.403 178.483 176.870 0.349 0.000 1.207 138 L CA -0.206 54.865 54.840 0.385 0.000 0.855 138 L CB 0.366 42.593 42.059 0.280 0.000 1.114 138 L HN 0.924 nan 8.230 nan 0.000 0.485 139 D N -0.347 120.206 120.400 0.255 0.000 2.392 139 D HA -0.061 4.582 4.640 0.004 0.000 0.228 139 D C 0.409 176.703 176.300 -0.011 0.000 1.003 139 D CA 0.330 54.377 54.000 0.078 0.000 0.917 139 D CB 0.258 41.100 40.800 0.070 0.000 0.890 139 D HN 0.292 nan 8.370 nan 0.000 0.532 140 S N -2.010 113.730 115.700 0.067 0.000 2.547 140 S HA 0.617 5.089 4.470 0.004 0.000 0.270 140 S C -0.535 174.111 174.600 0.077 0.000 1.150 140 S CA 0.008 58.233 58.200 0.043 0.000 0.850 140 S CB 1.266 64.484 63.200 0.031 0.000 1.118 140 S HN 0.839 nan 8.310 nan 0.000 0.461 141 G N 1.528 110.361 108.800 0.056 0.000 2.353 141 G HA2 0.095 4.058 3.960 0.004 0.000 0.615 141 G HA3 0.095 4.058 3.960 0.004 0.000 0.615 141 G C 0.596 175.530 174.900 0.056 0.000 1.280 141 G CA 0.432 45.568 45.100 0.060 0.000 1.000 141 G HN 1.459 nan 8.290 nan 0.000 0.516 142 S N -1.224 114.500 115.700 0.041 0.000 2.353 142 S HA -0.142 4.330 4.470 0.004 0.000 0.222 142 S C 2.556 177.197 174.600 0.068 0.000 1.035 142 S CA 3.072 61.289 58.200 0.029 0.000 1.025 142 S CB -0.725 62.468 63.200 -0.011 0.000 0.902 142 S HN 1.160 nan 8.310 nan 0.000 0.440 143 T N 1.880 116.486 114.554 0.086 0.000 2.665 143 T HA -0.144 4.208 4.350 0.004 0.000 0.268 143 T C 1.878 176.790 174.700 0.353 0.000 1.035 143 T CA 1.808 64.011 62.100 0.172 0.000 1.151 143 T CB -0.390 68.571 68.868 0.155 0.000 0.862 143 T HN 0.517 nan 8.240 nan 0.000 0.438 144 K N 0.669 121.242 120.400 0.288 0.000 2.026 144 K HA -0.151 4.172 4.320 0.004 0.000 0.208 144 K C 2.234 178.898 176.600 0.107 0.000 1.048 144 K CA 1.293 57.766 56.287 0.310 0.000 0.929 144 K CB 0.016 32.644 32.500 0.215 0.000 0.713 144 K HN 0.126 nan 8.250 nan 0.000 0.439 145 E N 0.145 120.358 120.200 0.022 0.000 2.204 145 E HA -0.175 4.178 4.350 0.004 0.000 0.194 145 E C 1.673 178.189 176.600 -0.140 0.000 0.989 145 E CA 0.674 57.010 56.400 -0.108 0.000 0.824 145 E CB -0.292 29.370 29.700 -0.063 0.000 0.756 145 E HN 0.369 nan 8.360 nan 0.000 0.477 146 F N 0.574 120.418 119.950 -0.178 0.000 2.095 146 F HA -0.215 4.315 4.527 0.005 0.000 0.298 146 F C 1.906 177.472 175.800 -0.390 0.000 1.104 146 F CA 1.348 59.162 58.000 -0.310 0.000 1.232 146 F CB -0.405 38.339 39.000 -0.427 0.000 0.987 146 F HN -0.094 nan 8.300 nan 0.000 0.475 147 F N 0.336 120.105 119.950 -0.301 0.000 2.163 147 F HA -0.038 4.491 4.527 0.004 0.000 0.297 147 F C 2.748 178.118 175.800 -0.716 0.000 1.094 147 F CA 1.577 59.376 58.000 -0.336 0.000 1.290 147 F CB -0.799 38.292 39.000 0.152 0.000 1.017 147 F HN -0.165 nan 8.300 nan 0.000 0.483 148 R N 1.383 121.249 120.500 -1.056 0.000 2.103 148 R HA -0.195 4.148 4.340 0.004 0.000 0.242 148 R C 2.019 177.872 176.300 -0.745 0.000 1.142 148 R CA 2.049 57.167 56.100 -1.636 0.000 0.960 148 R CB -0.247 29.335 30.300 -1.197 0.000 0.858 148 R HN 0.346 nan 8.270 nan 0.000 0.439 149 R N -0.372 119.829 120.500 -0.497 0.000 2.334 149 R HA 0.174 4.516 4.340 0.004 0.000 0.216 149 R C 0.284 176.408 176.300 -0.292 0.000 0.905 149 R CA -0.001 55.911 56.100 -0.314 0.000 1.064 149 R CB 0.211 30.367 30.300 -0.239 0.000 1.046 149 R HN -0.103 nan 8.270 nan 0.000 0.508 150 S N 0.883 116.356 115.700 -0.378 0.000 2.549 150 S HA 0.131 4.604 4.470 0.004 0.000 0.279 150 S C 0.372 174.909 174.600 -0.105 0.000 1.321 150 S CA -0.427 57.586 58.200 -0.311 0.000 1.054 150 S CB 1.115 64.061 63.200 -0.423 0.000 0.899 150 S HN 0.316 nan 8.310 nan 0.000 0.497 151 K N 3.086 123.448 120.400 -0.065 0.000 2.358 151 K HA 0.341 4.663 4.320 0.004 0.000 0.197 151 K C -0.083 176.518 176.600 0.001 0.000 1.025 151 K CA -0.016 56.260 56.287 -0.018 0.000 1.104 151 K CB 0.198 32.684 32.500 -0.022 0.000 0.855 151 K HN 0.516 nan 8.250 nan 0.000 0.531 152 I N 1.315 121.895 120.570 0.016 0.000 2.556 152 I HA 0.006 4.179 4.170 0.004 0.000 0.284 152 I C 1.642 177.723 176.117 -0.059 0.000 1.114 152 I CA 0.035 61.316 61.300 -0.031 0.000 1.418 152 I CB 0.548 38.520 38.000 -0.047 0.000 1.394 152 I HN 0.115 nan 8.210 nan 0.000 0.552 153 A N 6.940 129.710 122.820 -0.084 0.000 1.869 153 A HA -0.168 4.155 4.320 0.004 0.000 0.218 153 A C 2.215 179.764 177.584 -0.060 0.000 1.203 153 A CA 2.200 54.206 52.037 -0.052 0.000 0.638 153 A CB -0.803 18.163 19.000 -0.057 0.000 0.831 153 A HN 0.601 nan 8.150 nan 0.000 0.450 154 V N -1.022 118.772 119.914 -0.200 0.000 2.343 154 V HA -0.244 3.879 4.120 0.004 0.000 0.247 154 V C 2.370 178.480 176.094 0.028 0.000 1.051 154 V CA 2.143 64.339 62.300 -0.173 0.000 1.036 154 V CB -1.033 30.581 31.823 -0.348 0.000 0.654 154 V HN 0.551 nan 8.190 nan 0.000 0.451 155 F N 0.707 120.762 119.950 0.175 0.000 2.259 155 F HA -0.056 4.473 4.527 0.004 0.000 0.298 155 F C 2.208 178.207 175.800 0.332 0.000 1.088 155 F CA 1.175 59.345 58.000 0.284 0.000 1.358 155 F CB -1.076 37.945 39.000 0.035 0.000 1.040 155 F HN 0.312 nan 8.300 nan 0.000 0.505 156 D N 0.294 120.899 120.400 0.342 0.000 2.144 156 D HA -0.195 4.448 4.640 0.004 0.000 0.199 156 D C 2.224 178.726 176.300 0.337 0.000 0.984 156 D CA 1.309 55.498 54.000 0.315 0.000 0.834 156 D CB -0.046 40.862 40.800 0.181 0.000 0.955 156 D HN 0.169 nan 8.370 nan 0.000 0.465 157 K N -0.577 119.982 120.400 0.264 0.000 2.057 157 K HA -0.112 4.210 4.320 0.004 0.000 0.206 157 K C 2.170 178.966 176.600 0.327 0.000 1.050 157 K CA 1.104 57.531 56.287 0.233 0.000 0.935 157 K CB -0.051 32.542 32.500 0.155 0.000 0.715 157 K HN 0.208 nan 8.250 nan 0.000 0.439 158 M N -0.449 119.411 119.600 0.433 0.000 2.117 158 M HA -0.196 4.286 4.480 0.004 0.000 0.262 158 M C 2.070 178.663 176.300 0.488 0.000 1.065 158 M CA 1.507 57.140 55.300 0.555 0.000 1.114 158 M CB -0.413 32.557 32.600 0.617 0.000 1.361 158 M HN 0.421 nan 8.290 nan 0.000 0.408 159 W N 1.089 122.582 121.300 0.320 0.000 2.381 159 W HA -0.167 4.495 4.660 0.004 0.000 0.301 159 W C 1.666 178.275 176.519 0.151 0.000 1.205 159 W CA 1.653 59.136 57.345 0.229 0.000 1.285 159 W CB -0.300 29.320 29.460 0.268 0.000 1.133 159 W HN 0.151 nan 8.180 nan 0.000 0.521 160 T N 0.480 115.099 114.554 0.109 0.000 2.759 160 T HA -0.312 4.040 4.350 0.004 0.000 0.269 160 T C 1.273 175.901 174.700 -0.119 0.000 1.042 160 T CA 2.039 64.112 62.100 -0.044 0.000 1.140 160 T CB -0.768 68.155 68.868 0.093 0.000 0.864 160 T HN 0.385 nan 8.240 nan 0.000 0.455 161 Y N 1.453 121.682 120.300 -0.118 0.000 2.130 161 Y HA 0.034 4.586 4.550 0.004 0.000 0.287 161 Y C 2.296 178.001 175.900 -0.325 0.000 1.124 161 Y CA 1.107 59.098 58.100 -0.181 0.000 1.118 161 Y CB -0.502 37.879 38.460 -0.132 0.000 0.994 161 Y HN 0.059 nan 8.280 nan 0.000 0.497 162 M N 1.045 120.191 119.600 -0.756 0.000 2.149 162 M HA -0.236 4.247 4.480 0.004 0.000 0.261 162 M C 2.314 178.205 176.300 -0.681 0.000 1.064 162 M CA 2.281 57.046 55.300 -0.892 0.000 1.102 162 M CB -0.478 31.821 32.600 -0.502 0.000 1.369 162 M HN 0.398 nan 8.290 nan 0.000 0.408 163 R N -0.714 119.335 120.500 -0.751 0.000 2.152 163 R HA -0.035 4.307 4.340 0.004 0.000 0.232 163 R C 1.287 177.376 176.300 -0.352 0.000 1.117 163 R CA 1.696 57.424 56.100 -0.620 0.000 0.981 163 R CB -0.470 29.278 30.300 -0.920 0.000 0.870 163 R HN 0.164 nan 8.270 nan 0.000 0.451 164 S N 0.101 115.567 115.700 -0.391 0.000 2.539 164 S HA 0.335 4.807 4.470 0.004 0.000 0.221 164 S C 0.413 174.835 174.600 -0.297 0.000 0.987 164 S CA -0.095 57.942 58.200 -0.271 0.000 0.929 164 S CB 0.958 64.038 63.200 -0.201 0.000 0.832 164 S HN 0.519 nan 8.310 nan 0.000 0.492 165 A N 2.057 124.580 122.820 -0.494 0.000 2.462 165 A HA 0.457 4.780 4.320 0.004 0.000 0.243 165 A C 0.331 177.765 177.584 -0.251 0.000 1.076 165 A CA 0.322 52.078 52.037 -0.469 0.000 0.773 165 A CB 0.273 18.762 19.000 -0.852 0.000 1.010 165 A HN 0.175 nan 8.150 nan 0.000 0.493 166 E N 1.700 121.809 120.200 -0.151 0.000 2.304 166 E HA 0.475 4.827 4.350 0.004 0.000 0.277 166 E C -2.575 173.991 176.600 -0.057 0.000 0.898 166 E CA -1.515 54.831 56.400 -0.089 0.000 0.764 166 E CB 1.390 31.050 29.700 -0.066 0.000 1.216 166 E HN 0.617 nan 8.360 nan 0.000 0.419 167 P HA 0.061 nan 4.420 nan 0.000 0.269 167 P C -0.538 176.719 177.300 -0.073 0.000 1.217 167 P CA -0.157 62.913 63.100 -0.050 0.000 0.783 167 P CB 0.475 32.148 31.700 -0.045 0.000 0.898 168 S N 0.509 116.179 115.700 -0.049 0.000 2.573 168 S HA -0.003 4.469 4.470 0.004 0.000 0.297 168 S C 1.063 175.599 174.600 -0.106 0.000 1.280 168 S CA -0.179 57.999 58.200 -0.037 0.000 1.061 168 S CB -0.029 63.220 63.200 0.082 0.000 0.812 168 S HN 0.346 nan 8.310 nan 0.000 0.500 169 V N 3.457 123.199 119.914 -0.287 0.000 3.649 169 V HA 0.416 4.539 4.120 0.004 0.000 0.275 169 V C 0.193 176.130 176.094 -0.262 0.000 1.281 169 V CA -0.129 62.017 62.300 -0.256 0.000 1.143 169 V CB -1.293 30.288 31.823 -0.403 0.000 0.892 169 V HN 0.641 nan 8.190 nan 0.000 0.441 170 F N 1.477 121.469 119.950 0.070 0.000 2.379 170 F HA 0.684 5.214 4.527 0.004 0.000 0.332 170 F C 0.307 176.152 175.800 0.075 0.000 1.096 170 F CA -0.690 57.377 58.000 0.112 0.000 1.105 170 F CB 1.645 40.696 39.000 0.085 0.000 1.189 170 F HN 0.035 nan 8.300 nan 0.000 0.515 171 V N 0.407 120.494 119.914 0.289 0.000 2.864 171 V HA 0.564 4.687 4.120 0.004 0.000 0.314 171 V C 0.390 176.574 176.094 0.149 0.000 1.073 171 V CA -1.130 61.252 62.300 0.137 0.000 0.956 171 V CB 2.042 33.882 31.823 0.027 0.000 1.023 171 V HN 0.797 nan 8.190 nan 0.000 0.435 172 R N 0.920 121.471 120.500 0.086 0.000 2.153 172 R HA 0.201 4.543 4.340 0.004 0.000 0.218 172 R C 0.802 177.155 176.300 0.089 0.000 1.072 172 R CA 1.276 57.425 56.100 0.082 0.000 0.990 172 R CB 0.090 30.422 30.300 0.052 0.000 0.889 172 R HN 1.020 nan 8.270 nan 0.000 0.452 173 T N -5.543 109.056 114.554 0.076 0.000 2.816 173 T HA 0.194 4.547 4.350 0.004 0.000 0.299 173 T C 0.779 175.530 174.700 0.085 0.000 1.230 173 T CA -0.835 61.320 62.100 0.090 0.000 1.007 173 T CB 1.837 70.745 68.868 0.067 0.000 1.289 173 T HN -0.200 nan 8.240 nan 0.000 0.508 174 T N 1.005 115.640 114.554 0.135 0.000 2.821 174 T HA 0.049 4.402 4.350 0.004 0.000 0.267 174 T C 2.377 177.106 174.700 0.049 0.000 1.046 174 T CA 1.538 63.740 62.100 0.169 0.000 1.139 174 T CB -0.827 68.181 68.868 0.234 0.000 0.871 174 T HN 0.840 nan 8.240 nan 0.000 0.454 175 A N 1.524 124.375 122.820 0.051 0.000 1.908 175 A HA -0.179 4.144 4.320 0.004 0.000 0.218 175 A C 2.202 179.763 177.584 -0.038 0.000 1.181 175 A CA 2.025 54.076 52.037 0.024 0.000 0.627 175 A CB -0.626 18.395 19.000 0.035 0.000 0.818 175 A HN 0.637 nan 8.150 nan 0.000 0.445 176 E N -0.562 119.603 120.200 -0.060 0.000 2.106 176 E HA -0.072 4.280 4.350 0.004 0.000 0.192 176 E C 2.021 178.492 176.600 -0.215 0.000 0.984 176 E CA 0.989 57.326 56.400 -0.105 0.000 0.806 176 E CB -0.435 29.221 29.700 -0.074 0.000 0.750 176 E HN 0.493 nan 8.360 nan 0.000 0.458 177 G N 0.618 109.195 108.800 -0.373 0.000 2.421 177 G HA2 -0.228 3.734 3.960 0.004 0.000 0.216 177 G HA3 -0.228 3.734 3.960 0.004 0.000 0.216 177 G C 1.649 176.262 174.900 -0.479 0.000 1.171 177 G CA 0.963 45.576 45.100 -0.811 0.000 0.775 177 G HN 0.229 nan 8.290 nan 0.000 0.543 178 V N 1.639 121.392 119.914 -0.270 0.000 2.343 178 V HA -0.128 3.994 4.120 0.004 0.000 0.247 178 V C 3.334 179.424 176.094 -0.008 0.000 1.051 178 V CA 2.024 64.312 62.300 -0.019 0.000 1.036 178 V CB -0.890 30.968 31.823 0.058 0.000 0.654 178 V HN 0.473 nan 8.190 nan 0.000 0.451 179 A N -0.106 122.687 122.820 -0.045 0.000 1.933 179 A HA -0.253 4.070 4.320 0.004 0.000 0.218 179 A C 2.398 179.954 177.584 -0.047 0.000 1.175 179 A CA 2.033 54.050 52.037 -0.034 0.000 0.628 179 A CB -0.553 18.422 19.000 -0.043 0.000 0.814 179 A HN 0.497 nan 8.150 nan 0.000 0.444 180 R N -0.464 119.974 120.500 -0.105 0.000 2.081 180 R HA -0.084 4.259 4.340 0.004 0.000 0.235 180 R C 1.921 178.228 176.300 0.011 0.000 1.131 180 R CA 1.671 57.672 56.100 -0.166 0.000 0.960 180 R CB -0.382 29.636 30.300 -0.470 0.000 0.856 180 R HN 0.299 nan 8.270 nan 0.000 0.436 181 V N 0.931 120.942 119.914 0.162 0.000 2.295 181 V HA -0.242 3.880 4.120 0.004 0.000 0.246 181 V C 2.336 178.507 176.094 0.128 0.000 1.049 181 V CA 2.020 64.468 62.300 0.247 0.000 1.024 181 V CB -0.496 31.467 31.823 0.233 0.000 0.648 181 V HN 0.376 nan 8.190 nan 0.000 0.447 182 R N -0.071 120.476 120.500 0.078 0.000 2.148 182 R HA -0.084 4.258 4.340 0.004 0.000 0.227 182 R C 2.014 178.335 176.300 0.036 0.000 1.103 182 R CA 1.098 57.229 56.100 0.051 0.000 0.983 182 R CB -0.133 30.188 30.300 0.036 0.000 0.874 182 R HN 0.494 nan 8.270 nan 0.000 0.451 183 K N -0.795 119.619 120.400 0.023 0.000 2.358 183 K HA 0.179 4.501 4.320 0.004 0.000 0.200 183 K C 1.087 177.695 176.600 0.015 0.000 1.030 183 K CA 0.028 56.321 56.287 0.010 0.000 1.097 183 K CB 0.932 33.426 32.500 -0.010 0.000 0.862 183 K HN -0.091 nan 8.250 nan 0.000 0.534 184 S N 1.338 117.060 115.700 0.036 0.000 2.603 184 S HA 0.035 4.507 4.470 0.004 0.000 0.220 184 S C -0.166 174.470 174.600 0.059 0.000 0.967 184 S CA 0.257 58.489 58.200 0.052 0.000 0.920 184 S CB -0.167 63.101 63.200 0.113 0.000 0.773 184 S HN 0.247 nan 8.310 nan 0.000 0.529 185 K N 0.412 120.841 120.400 0.050 0.000 3.257 185 K HA -0.202 4.120 4.320 0.004 0.000 0.270 185 K C 0.750 177.381 176.600 0.050 0.000 0.984 185 K CA 0.205 56.518 56.287 0.043 0.000 0.739 185 K CB -2.272 30.246 32.500 0.031 0.000 1.351 185 K HN 0.549 nan 8.250 nan 0.000 0.463 186 G N -0.036 108.803 108.800 0.064 0.000 2.155 186 G HA2 -0.340 3.623 3.960 0.004 0.000 0.257 186 G HA3 -0.340 3.623 3.960 0.004 0.000 0.257 186 G C 0.557 175.500 174.900 0.073 0.000 0.983 186 G CA 0.658 45.795 45.100 0.062 0.000 0.676 186 G HN 0.325 nan 8.290 nan 0.000 0.528 187 K N -1.012 119.448 120.400 0.099 0.000 2.373 187 K HA 0.287 4.609 4.320 0.004 0.000 0.202 187 K C -0.325 176.394 176.600 0.198 0.000 1.025 187 K CA -0.180 56.176 56.287 0.115 0.000 1.115 187 K CB 0.619 33.175 32.500 0.093 0.000 0.858 187 K HN 0.533 nan 8.250 nan 0.000 0.525 188 Y N 0.145 120.481 120.300 0.060 0.000 2.433 188 Y HA 0.466 5.019 4.550 0.004 0.000 0.337 188 Y C -1.623 174.344 175.900 0.112 0.000 1.026 188 Y CA -1.201 56.949 58.100 0.084 0.000 1.037 188 Y CB 1.598 40.092 38.460 0.056 0.000 1.245 188 Y HN -0.029 nan 8.280 nan 0.000 0.443 189 A N 4.979 127.515 122.820 -0.472 0.000 2.350 189 A HA 0.639 4.961 4.320 0.004 0.000 0.324 189 A C -2.403 174.908 177.584 -0.455 0.000 1.118 189 A CA -0.560 51.312 52.037 -0.275 0.000 0.783 189 A CB 0.805 19.724 19.000 -0.134 0.000 1.236 189 A HN 0.685 nan 8.150 nan 0.000 0.457 190 Y N 2.138 122.298 120.300 -0.234 0.000 2.352 190 Y HA 0.613 5.165 4.550 0.004 0.000 0.339 190 Y C -1.046 174.863 175.900 0.017 0.000 0.992 190 Y CA -1.331 56.724 58.100 -0.074 0.000 1.100 190 Y CB 1.301 39.848 38.460 0.144 0.000 1.192 190 Y HN 0.555 nan 8.280 nan 0.000 0.458 191 L N 8.285 129.329 121.223 -0.299 0.000 2.257 191 L HA 0.558 4.901 4.340 0.004 0.000 0.290 191 L C -0.526 176.021 176.870 -0.537 0.000 1.044 191 L CA -0.425 54.260 54.840 -0.259 0.000 0.810 191 L CB 0.550 42.608 42.059 -0.001 0.000 1.193 191 L HN 0.700 nan 8.230 nan 0.000 0.425 192 L N -0.239 120.739 121.223 -0.408 0.000 2.510 192 L HA 0.610 4.953 4.340 0.004 0.000 0.252 192 L C -0.751 176.042 176.870 -0.128 0.000 1.091 192 L CA -1.142 53.499 54.840 -0.332 0.000 0.888 192 L CB 1.689 43.497 42.059 -0.419 0.000 1.507 192 L HN 0.319 nan 8.230 nan 0.000 0.407 193 E N 0.911 121.079 120.200 -0.054 0.000 2.415 193 E HA 0.021 4.374 4.350 0.004 0.000 0.263 193 E C 0.912 177.522 176.600 0.015 0.000 0.995 193 E CA 0.541 56.925 56.400 -0.026 0.000 0.915 193 E CB 1.190 30.915 29.700 0.041 0.000 0.951 193 E HN 0.748 nan 8.360 nan 0.000 0.449 194 S N 2.162 117.845 115.700 -0.028 0.000 2.374 194 S HA -0.269 4.203 4.470 0.004 0.000 0.227 194 S C 2.011 176.667 174.600 0.094 0.000 1.037 194 S CA 1.913 60.117 58.200 0.006 0.000 1.024 194 S CB -0.820 62.347 63.200 -0.055 0.000 0.861 194 S HN 0.729 nan 8.310 nan 0.000 0.456 195 T N 0.040 114.660 114.554 0.110 0.000 2.720 195 T HA -0.138 4.215 4.350 0.004 0.000 0.268 195 T C 1.725 176.726 174.700 0.501 0.000 1.037 195 T CA 1.623 63.888 62.100 0.274 0.000 1.144 195 T CB -0.617 68.462 68.868 0.352 0.000 0.864 195 T HN 0.358 nan 8.240 nan 0.000 0.444 196 M N 2.245 122.074 119.600 0.381 0.000 2.175 196 M HA 0.087 4.570 4.480 0.004 0.000 0.264 196 M C 1.971 178.472 176.300 0.336 0.000 1.063 196 M CA 1.345 56.870 55.300 0.375 0.000 1.119 196 M CB -1.054 31.723 32.600 0.295 0.000 1.377 196 M HN 0.205 nan 8.290 nan 0.000 0.415 197 N N 0.513 119.360 118.700 0.245 0.000 2.058 197 N HA -0.180 4.563 4.740 0.004 0.000 0.191 197 N C 1.514 177.154 175.510 0.217 0.000 1.037 197 N CA 2.035 55.200 53.050 0.193 0.000 0.848 197 N CB -0.243 38.316 38.487 0.120 0.000 1.021 197 N HN 0.585 nan 8.380 nan 0.000 0.422 198 E N -1.223 119.139 120.200 0.271 0.000 2.118 198 E HA -0.232 4.121 4.350 0.004 0.000 0.195 198 E C 1.694 178.506 176.600 0.353 0.000 0.992 198 E CA 1.043 57.633 56.400 0.316 0.000 0.804 198 E CB -0.271 29.628 29.700 0.332 0.000 0.741 198 E HN 0.476 nan 8.360 nan 0.000 0.458 199 Y N 1.525 121.995 120.300 0.282 0.000 2.133 199 Y HA -0.206 4.348 4.550 0.006 0.000 0.287 199 Y C 2.028 177.908 175.900 -0.033 0.000 1.134 199 Y CA 1.239 59.308 58.100 -0.052 0.000 1.133 199 Y CB -0.144 38.169 38.460 -0.246 0.000 0.987 199 Y HN -0.053 nan 8.280 nan 0.000 0.502 200 I N 0.942 121.465 120.570 -0.079 0.000 2.361 200 I HA -0.276 3.897 4.170 0.004 0.000 0.251 200 I C 2.360 178.416 176.117 -0.103 0.000 1.133 200 I CA 1.750 62.966 61.300 -0.140 0.000 1.413 200 I CB -1.422 36.615 38.000 0.062 0.000 1.073 200 I HN 0.441 nan 8.210 nan 0.000 0.424 201 E N 0.636 120.831 120.200 -0.009 0.000 2.265 201 E HA -0.213 4.139 4.350 0.004 0.000 0.196 201 E C 1.357 177.954 176.600 -0.005 0.000 0.996 201 E CA 0.865 57.282 56.400 0.029 0.000 0.832 201 E CB 0.261 30.021 29.700 0.100 0.000 0.756 201 E HN 0.422 nan 8.360 nan 0.000 0.491 202 Q N 0.310 120.058 119.800 -0.087 0.000 2.220 202 Q HA 0.126 4.468 4.340 0.004 0.000 0.205 202 Q C -0.406 175.487 176.000 -0.178 0.000 0.865 202 Q CA 0.137 55.884 55.803 -0.093 0.000 0.960 202 Q CB 0.746 29.425 28.738 -0.098 0.000 1.097 202 Q HN 0.040 nan 8.270 nan 0.000 0.493 203 R N 0.731 121.095 120.500 -0.227 0.000 2.664 203 R HA 0.389 4.731 4.340 0.004 0.000 0.286 203 R C 0.331 176.570 176.300 -0.102 0.000 0.967 203 R CA -0.882 55.090 56.100 -0.213 0.000 0.933 203 R CB 1.017 31.122 30.300 -0.325 0.000 1.146 203 R HN -0.178 nan 8.270 nan 0.000 0.468 204 K N 2.639 122.999 120.400 -0.066 0.000 2.440 204 K HA 0.064 4.386 4.320 0.004 0.000 0.270 204 K C -1.423 175.161 176.600 -0.026 0.000 0.980 204 K CA -1.109 55.159 56.287 -0.032 0.000 0.953 204 K CB 0.299 32.788 32.500 -0.018 0.000 0.925 204 K HN 0.391 nan 8.250 nan 0.000 0.497 205 P HA 0.076 nan 4.420 nan 0.000 0.255 205 P C -0.706 176.595 177.300 0.000 0.000 1.357 205 P CA -0.057 63.042 63.100 -0.002 0.000 0.839 205 P CB -0.303 31.400 31.700 0.004 0.000 1.356 206 c N 1.220 119.817 118.600 -0.005 0.000 4.300 206 c HA -0.108 4.464 4.570 0.004 0.000 0.304 206 c C 1.147 175.246 174.090 0.015 0.000 1.367 206 c CA 0.906 57.237 56.329 0.004 0.000 2.032 206 c CB -3.090 39.425 42.510 0.008 0.000 1.285 206 c HN 0.514 nan 8.230 nan 0.000 0.737 207 D N -0.474 119.937 120.400 0.019 0.000 2.433 207 D HA 0.145 4.787 4.640 0.004 0.000 0.211 207 D C 0.594 176.916 176.300 0.038 0.000 1.114 207 D CA 0.809 54.825 54.000 0.027 0.000 0.837 207 D CB 0.050 40.865 40.800 0.026 0.000 0.984 207 D HN 0.699 nan 8.370 nan 0.000 0.505 208 T N -2.470 112.109 114.554 0.041 0.000 2.950 208 T HA 0.685 5.038 4.350 0.004 0.000 0.288 208 T C -0.237 174.497 174.700 0.056 0.000 1.035 208 T CA -0.982 61.152 62.100 0.057 0.000 1.028 208 T CB 2.474 71.386 68.868 0.073 0.000 1.109 208 T HN 0.094 nan 8.240 nan 0.000 0.514 209 M N 1.320 120.957 119.600 0.061 0.000 2.433 209 M HA 0.507 4.989 4.480 0.004 0.000 0.290 209 M C -1.530 174.806 176.300 0.061 0.000 1.173 209 M CA -0.771 54.564 55.300 0.058 0.000 0.905 209 M CB 2.335 34.961 32.600 0.044 0.000 1.692 209 M HN 0.853 nan 8.290 nan 0.000 0.462 210 K N 4.133 124.572 120.400 0.064 0.000 2.234 210 K HA 0.629 4.951 4.320 0.004 0.000 0.277 210 K C -1.398 175.226 176.600 0.039 0.000 1.038 210 K CA -0.637 55.685 56.287 0.059 0.000 0.888 210 K CB 0.983 33.529 32.500 0.077 0.000 1.091 210 K HN 0.565 nan 8.250 nan 0.000 0.467 211 V N 0.780 120.708 119.914 0.025 0.000 2.769 211 V HA 0.900 5.022 4.120 0.004 0.000 0.312 211 V C 0.200 176.299 176.094 0.008 0.000 1.061 211 V CA 0.029 62.337 62.300 0.014 0.000 0.931 211 V CB 0.812 32.638 31.823 0.005 0.000 1.010 211 V HN 1.072 nan 8.190 nan 0.000 0.433 212 G N 1.776 110.580 108.800 0.006 0.000 2.860 212 G HA2 0.320 4.283 3.960 0.004 0.000 0.553 212 G HA3 0.320 4.283 3.960 0.004 0.000 0.553 212 G C 0.230 175.133 174.900 0.005 0.000 1.439 212 G CA -0.092 45.013 45.100 0.007 0.000 0.879 212 G HN 2.095 nan 8.290 nan 0.000 0.545 213 G N -0.293 108.511 108.800 0.006 0.000 2.580 213 G HA2 0.510 4.472 3.960 0.004 0.000 0.278 213 G HA3 0.510 4.472 3.960 0.004 0.000 0.278 213 G C 0.214 175.105 174.900 -0.016 0.000 1.212 213 G CA -0.133 44.963 45.100 -0.006 0.000 0.939 213 G HN 0.869 nan 8.290 nan 0.000 0.513 214 N N -0.467 118.205 118.700 -0.047 0.000 2.479 214 N HA 0.086 4.828 4.740 0.004 0.000 0.257 214 N C 1.450 176.900 175.510 -0.100 0.000 1.232 214 N CA -0.319 52.675 53.050 -0.094 0.000 0.920 214 N CB 1.464 39.873 38.487 -0.130 0.000 1.105 214 N HN 0.320 nan 8.380 nan 0.000 0.444 215 L N -0.278 120.828 121.223 -0.195 0.000 2.270 215 L HA 0.052 4.395 4.340 0.004 0.000 0.210 215 L C 0.638 177.268 176.870 -0.400 0.000 1.104 215 L CA 0.689 55.380 54.840 -0.249 0.000 0.804 215 L CB -0.279 41.483 42.059 -0.495 0.000 0.937 215 L HN 0.624 nan 8.230 nan 0.000 0.450 216 D N -1.909 118.192 120.400 -0.498 0.000 2.812 216 D HA 0.309 4.952 4.640 0.004 0.000 0.318 216 D C -0.892 175.226 176.300 -0.302 0.000 1.234 216 D CA -0.499 53.234 54.000 -0.443 0.000 0.989 216 D CB 1.978 42.307 40.800 -0.785 0.000 1.442 216 D HN -0.219 nan 8.370 nan 0.000 0.537 217 S N -1.263 114.286 115.700 -0.251 0.000 2.546 217 S HA 0.660 5.133 4.470 0.004 0.000 0.272 217 S C -1.427 173.041 174.600 -0.220 0.000 1.140 217 S CA -0.704 57.366 58.200 -0.216 0.000 0.920 217 S CB 0.727 63.833 63.200 -0.158 0.000 1.083 217 S HN 0.752 nan 8.310 nan 0.000 0.476 218 K N 1.726 121.973 120.400 -0.255 0.000 2.617 218 K HA 0.762 5.085 4.320 0.004 0.000 0.293 218 K C -0.644 175.749 176.600 -0.345 0.000 1.034 218 K CA -1.187 54.939 56.287 -0.268 0.000 0.884 218 K CB 0.916 33.259 32.500 -0.262 0.000 1.541 218 K HN 0.736 nan 8.250 nan 0.000 0.409 219 G N 0.090 108.673 108.800 -0.362 0.000 2.660 219 G HA2 0.579 4.542 3.960 0.004 0.000 0.294 219 G HA3 0.579 4.542 3.960 0.004 0.000 0.294 219 G C -1.929 172.714 174.900 -0.428 0.000 1.369 219 G CA -0.613 44.219 45.100 -0.447 0.000 0.912 219 G HN 0.302 nan 8.290 nan 0.000 0.479 220 Y N -0.249 119.726 120.300 -0.542 0.000 2.334 220 Y HA 0.705 5.257 4.550 0.004 0.000 0.328 220 Y C 0.908 176.382 175.900 -0.710 0.000 1.130 220 Y CA -0.886 56.820 58.100 -0.657 0.000 1.163 220 Y CB 2.042 39.958 38.460 -0.907 0.000 1.207 220 Y HN 0.728 nan 8.280 nan 0.000 0.471 221 G N 1.840 110.588 108.800 -0.087 0.000 2.642 221 G HA2 0.637 4.599 3.960 0.004 0.000 0.293 221 G HA3 0.637 4.599 3.960 0.004 0.000 0.293 221 G C -1.487 173.774 174.900 0.601 0.000 1.341 221 G CA -0.953 44.296 45.100 0.249 0.000 0.916 221 G HN 0.538 nan 8.290 nan 0.000 0.474 222 I N 1.207 122.101 120.570 0.540 0.000 2.395 222 I HA 0.457 4.630 4.170 0.004 0.000 0.289 222 I C 0.731 176.971 176.117 0.205 0.000 1.023 222 I CA -0.375 61.127 61.300 0.336 0.000 1.350 222 I CB 1.606 39.727 38.000 0.202 0.000 1.409 222 I HN 0.523 nan 8.210 nan 0.000 0.507 223 A N 4.893 127.736 122.820 0.038 0.000 2.324 223 A HA 0.836 5.158 4.320 0.004 0.000 0.330 223 A C -0.180 177.292 177.584 -0.187 0.000 1.165 223 A CA -0.368 51.533 52.037 -0.226 0.000 0.813 223 A CB 1.021 19.754 19.000 -0.444 0.000 1.197 223 A HN 0.725 nan 8.150 nan 0.000 0.484 224 T N 0.079 114.501 114.554 -0.221 0.000 2.900 224 T HA 0.713 5.065 4.350 0.004 0.000 0.303 224 T C -3.224 171.351 174.700 -0.208 0.000 1.142 224 T CA -1.885 60.109 62.100 -0.177 0.000 1.007 224 T CB 1.570 70.368 68.868 -0.118 0.000 1.156 224 T HN 0.302 nan 8.240 nan 0.000 0.490 225 P HA 0.217 nan 4.420 nan 0.000 0.270 225 P C -0.356 176.855 177.300 -0.148 0.000 1.223 225 P CA -0.577 62.411 63.100 -0.186 0.000 0.785 225 P CB 0.419 32.024 31.700 -0.158 0.000 0.923 226 K N 1.585 121.900 120.400 -0.141 0.000 2.448 226 K HA 0.195 4.518 4.320 0.004 0.000 0.278 226 K C 1.488 178.041 176.600 -0.078 0.000 1.009 226 K CA 1.022 57.248 56.287 -0.102 0.000 0.995 226 K CB -0.745 31.700 32.500 -0.091 0.000 0.917 226 K HN 0.871 nan 8.250 nan 0.000 0.481 227 G N 1.474 110.238 108.800 -0.060 0.000 2.162 227 G HA2 -0.305 3.657 3.960 0.004 0.000 0.260 227 G HA3 -0.305 3.657 3.960 0.004 0.000 0.260 227 G C 0.330 175.199 174.900 -0.051 0.000 0.976 227 G CA 0.671 45.743 45.100 -0.048 0.000 0.655 227 G HN 0.651 nan 8.290 nan 0.000 0.533 228 S N 0.308 115.969 115.700 -0.065 0.000 2.560 228 S HA 0.432 4.904 4.470 0.004 0.000 0.284 228 S C 1.945 176.514 174.600 -0.053 0.000 1.327 228 S CA 0.919 59.077 58.200 -0.070 0.000 1.055 228 S CB 0.789 63.935 63.200 -0.091 0.000 0.868 228 S HN 1.510 nan 8.310 nan 0.000 0.506 229 S N 4.711 120.379 115.700 -0.052 0.000 2.515 229 S HA 0.016 4.488 4.470 0.004 0.000 0.231 229 S C 1.476 176.061 174.600 -0.026 0.000 0.987 229 S CA 0.473 58.653 58.200 -0.033 0.000 0.936 229 S CB -0.456 62.725 63.200 -0.031 0.000 0.766 229 S HN 0.733 nan 8.310 nan 0.000 0.528 230 L N 0.857 122.050 121.223 -0.050 0.000 2.307 230 L HA 0.259 4.601 4.340 0.004 0.000 0.211 230 L C 2.870 179.740 176.870 -0.000 0.000 1.099 230 L CA 0.473 55.294 54.840 -0.032 0.000 0.816 230 L CB -1.216 40.775 42.059 -0.115 0.000 0.952 230 L HN 0.450 nan 8.230 nan 0.000 0.455 231 G N 1.297 110.086 108.800 -0.020 0.000 2.649 231 G HA2 -0.454 3.508 3.960 0.004 0.000 0.220 231 G HA3 -0.454 3.508 3.960 0.004 0.000 0.220 231 G C 1.299 176.210 174.900 0.018 0.000 1.189 231 G CA 1.781 46.877 45.100 -0.007 0.000 0.777 231 G HN 0.416 nan 8.290 nan 0.000 0.602 232 N N 1.044 119.755 118.700 0.018 0.000 2.058 232 N HA 0.005 4.747 4.740 0.004 0.000 0.191 232 N C 2.449 177.983 175.510 0.039 0.000 1.037 232 N CA 2.196 55.261 53.050 0.026 0.000 0.848 232 N CB -0.543 37.956 38.487 0.021 0.000 1.021 232 N HN 0.315 nan 8.380 nan 0.000 0.422 233 A N -0.074 122.776 122.820 0.050 0.000 1.940 233 A HA -0.089 4.234 4.320 0.004 0.000 0.219 233 A C 2.428 180.059 177.584 0.078 0.000 1.176 233 A CA 1.658 53.736 52.037 0.069 0.000 0.631 233 A CB -0.938 18.119 19.000 0.095 0.000 0.814 233 A HN 0.225 nan 8.150 nan 0.000 0.446 234 V N 0.599 120.565 119.914 0.087 0.000 2.427 234 V HA -0.231 3.892 4.120 0.004 0.000 0.248 234 V C 2.399 178.538 176.094 0.074 0.000 1.051 234 V CA 2.256 64.611 62.300 0.092 0.000 1.048 234 V CB -0.998 30.878 31.823 0.088 0.000 0.666 234 V HN 0.769 nan 8.190 nan 0.000 0.456 235 N N 0.336 119.075 118.700 0.065 0.000 2.106 235 N HA -0.107 4.635 4.740 0.004 0.000 0.188 235 N C 1.674 177.213 175.510 0.049 0.000 1.029 235 N CA 1.533 54.622 53.050 0.064 0.000 0.848 235 N CB -0.247 38.273 38.487 0.054 0.000 1.007 235 N HN 0.418 nan 8.380 nan 0.000 0.423 236 L N -0.276 120.970 121.223 0.037 0.000 2.141 236 L HA -0.030 4.312 4.340 0.004 0.000 0.209 236 L C 2.389 179.262 176.870 0.006 0.000 1.094 236 L CA 0.988 55.840 54.840 0.021 0.000 0.763 236 L CB -0.653 41.417 42.059 0.020 0.000 0.908 236 L HN 0.238 nan 8.230 nan 0.000 0.437 237 A N 0.028 122.857 122.820 0.016 0.000 1.877 237 A HA -0.136 4.186 4.320 0.004 0.000 0.216 237 A C 2.349 179.922 177.584 -0.019 0.000 1.186 237 A CA 1.674 53.705 52.037 -0.010 0.000 0.620 237 A CB -0.765 18.252 19.000 0.028 0.000 0.822 237 A HN 0.176 nan 8.150 nan 0.000 0.443 238 V N 0.290 120.221 119.914 0.029 0.000 2.343 238 V HA -0.264 3.858 4.120 0.004 0.000 0.247 238 V C 2.563 178.683 176.094 0.043 0.000 1.051 238 V CA 1.966 64.302 62.300 0.060 0.000 1.036 238 V CB -0.811 31.087 31.823 0.126 0.000 0.654 238 V HN 0.565 nan 8.190 nan 0.000 0.451 239 L N -0.180 121.060 121.223 0.027 0.000 2.046 239 L HA -0.200 4.142 4.340 0.004 0.000 0.208 239 L C 2.583 179.444 176.870 -0.015 0.000 1.077 239 L CA 1.954 56.802 54.840 0.013 0.000 0.747 239 L CB -0.679 41.386 42.059 0.010 0.000 0.896 239 L HN 0.316 nan 8.230 nan 0.000 0.432 240 K N 0.875 121.246 120.400 -0.049 0.000 2.026 240 K HA -0.165 4.158 4.320 0.004 0.000 0.208 240 K C 2.168 178.704 176.600 -0.106 0.000 1.048 240 K CA 1.263 57.493 56.287 -0.096 0.000 0.929 240 K CB -0.083 32.314 32.500 -0.172 0.000 0.713 240 K HN 0.225 nan 8.250 nan 0.000 0.439 241 L N 0.971 122.131 121.223 -0.105 0.000 2.083 241 L HA -0.203 4.140 4.340 0.004 0.000 0.209 241 L C 2.534 179.397 176.870 -0.012 0.000 1.083 241 L CA 1.531 56.328 54.840 -0.072 0.000 0.752 241 L CB -0.720 41.312 42.059 -0.046 0.000 0.899 241 L HN 0.449 nan 8.230 nan 0.000 0.433 242 N N 0.178 118.886 118.700 0.013 0.000 2.106 242 N HA -0.207 4.535 4.740 0.004 0.000 0.188 242 N C 1.745 177.263 175.510 0.014 0.000 1.029 242 N CA 1.174 54.244 53.050 0.034 0.000 0.848 242 N CB 0.117 38.631 38.487 0.045 0.000 1.007 242 N HN 0.378 nan 8.380 nan 0.000 0.423 243 E N 0.283 120.481 120.200 -0.002 0.000 2.153 243 E HA -0.172 4.180 4.350 0.004 0.000 0.194 243 E C 1.763 178.358 176.600 -0.009 0.000 0.988 243 E CA 0.830 57.226 56.400 -0.007 0.000 0.811 243 E CB 0.058 29.750 29.700 -0.014 0.000 0.746 243 E HN 0.494 nan 8.360 nan 0.000 0.466 244 Q N -0.878 118.911 119.800 -0.019 0.000 2.435 244 Q HA -0.004 4.338 4.340 0.004 0.000 0.207 244 Q C 1.140 177.141 176.000 0.003 0.000 0.956 244 Q CA 0.559 56.353 55.803 -0.015 0.000 0.917 244 Q CB 0.554 29.271 28.738 -0.034 0.000 0.997 244 Q HN 0.432 nan 8.270 nan 0.000 0.497 245 G N 0.862 109.669 108.800 0.011 0.000 2.176 245 G HA2 -0.303 3.659 3.960 0.004 0.000 0.253 245 G HA3 -0.303 3.659 3.960 0.004 0.000 0.253 245 G C 0.570 175.493 174.900 0.038 0.000 0.979 245 G CA 0.409 45.524 45.100 0.026 0.000 0.641 245 G HN 0.363 nan 8.290 nan 0.000 0.530 246 L N 0.554 121.794 121.223 0.030 0.000 2.046 246 L HA 0.191 4.533 4.340 0.004 0.000 0.208 246 L C 2.760 179.663 176.870 0.055 0.000 1.077 246 L CA 2.518 57.378 54.840 0.033 0.000 0.747 246 L CB -0.366 41.700 42.059 0.011 0.000 0.896 246 L HN 0.410 nan 8.230 nan 0.000 0.432 247 L N -0.753 120.517 121.223 0.079 0.000 2.046 247 L HA -0.215 4.127 4.340 0.004 0.000 0.208 247 L C 2.218 179.213 176.870 0.209 0.000 1.077 247 L CA 1.376 56.311 54.840 0.158 0.000 0.747 247 L CB -0.944 41.240 42.059 0.207 0.000 0.896 247 L HN 0.311 nan 8.230 nan 0.000 0.432 248 D N 0.078 120.563 120.400 0.142 0.000 2.144 248 D HA -0.182 4.460 4.640 0.004 0.000 0.200 248 D C 2.105 178.495 176.300 0.151 0.000 0.978 248 D CA 1.057 55.135 54.000 0.132 0.000 0.833 248 D CB 0.023 40.871 40.800 0.079 0.000 0.961 248 D HN 0.283 nan 8.370 nan 0.000 0.470 249 K N 0.345 120.819 120.400 0.124 0.000 2.057 249 K HA -0.135 4.188 4.320 0.004 0.000 0.207 249 K C 2.016 178.718 176.600 0.170 0.000 1.049 249 K CA 0.579 56.936 56.287 0.116 0.000 0.931 249 K CB -0.000 32.545 32.500 0.075 0.000 0.714 249 K HN -0.065 nan 8.250 nan 0.000 0.440 250 L N 1.596 122.940 121.223 0.200 0.000 2.056 250 L HA -0.127 4.216 4.340 0.004 0.000 0.207 250 L C 2.323 179.577 176.870 0.640 0.000 1.078 250 L CA 1.704 56.732 54.840 0.313 0.000 0.749 250 L CB -0.750 41.294 42.059 -0.025 0.000 0.901 250 L HN 0.134 nan 8.230 nan 0.000 0.433 251 K N 0.034 120.791 120.400 0.594 0.000 2.026 251 K HA -0.221 4.101 4.320 0.004 0.000 0.208 251 K C 1.999 178.885 176.600 0.477 0.000 1.048 251 K CA 1.830 58.398 56.287 0.468 0.000 0.929 251 K CB -0.441 32.120 32.500 0.101 0.000 0.713 251 K HN 0.288 nan 8.250 nan 0.000 0.439 252 N N 0.481 119.397 118.700 0.360 0.000 2.120 252 N HA -0.204 4.539 4.740 0.004 0.000 0.188 252 N C 1.630 177.329 175.510 0.316 0.000 1.024 252 N CA 1.735 55.013 53.050 0.380 0.000 0.852 252 N CB -0.116 38.514 38.487 0.239 0.000 1.003 252 N HN 0.321 nan 8.380 nan 0.000 0.424 253 K N -0.716 119.805 120.400 0.202 0.000 2.009 253 K HA -0.160 4.162 4.320 0.004 0.000 0.210 253 K C 1.500 178.011 176.600 -0.148 0.000 1.049 253 K CA 1.746 58.001 56.287 -0.053 0.000 0.929 253 K CB -0.352 32.008 32.500 -0.232 0.000 0.714 253 K HN 0.321 nan 8.250 nan 0.000 0.440 254 W N -0.807 120.667 121.300 0.289 0.000 2.658 254 W HA 0.027 4.692 4.660 0.008 0.000 0.263 254 W C 1.945 178.491 176.519 0.045 0.000 1.274 254 W CA -0.340 57.098 57.345 0.156 0.000 1.343 254 W CB -0.018 29.512 29.460 0.117 0.000 1.106 254 W HN 0.224 nan 8.180 nan 0.000 0.615 255 W N -2.197 119.156 121.300 0.088 0.000 2.630 255 W HA -0.019 4.643 4.660 0.002 0.000 0.275 255 W C 1.273 177.485 176.519 -0.510 0.000 1.192 255 W CA 0.897 58.106 57.345 -0.226 0.000 1.410 255 W CB -0.463 28.711 29.460 -0.477 0.000 1.075 255 W HN -0.051 nan 8.180 nan 0.000 0.581 256 Y N -0.436 120.054 120.300 0.316 0.000 2.594 256 Y HA 0.040 4.591 4.550 0.002 0.000 0.283 256 Y C 2.120 178.069 175.900 0.082 0.000 1.140 256 Y CA 0.188 58.390 58.100 0.169 0.000 1.261 256 Y CB -0.977 37.573 38.460 0.150 0.000 1.358 256 Y HN -0.279 nan 8.280 nan 0.000 0.513 257 D N 0.923 121.435 120.400 0.186 0.000 2.149 257 D HA -0.146 4.496 4.640 0.004 0.000 0.198 257 D C 0.928 177.232 176.300 0.007 0.000 0.990 257 D CA 1.487 55.524 54.000 0.062 0.000 0.839 257 D CB -0.102 40.689 40.800 -0.015 0.000 0.948 257 D HN 0.349 nan 8.370 nan 0.000 0.460 258 K N 0.590 120.978 120.400 -0.019 0.000 2.446 258 K HA 0.222 4.545 4.320 0.004 0.000 0.203 258 K C 0.892 177.495 176.600 0.005 0.000 1.027 258 K CA -0.374 55.893 56.287 -0.033 0.000 1.166 258 K CB 1.076 33.528 32.500 -0.079 0.000 0.869 258 K HN -0.041 nan 8.250 nan 0.000 0.504 259 G N 1.069 109.886 108.800 0.028 0.000 2.634 259 G HA2 -0.017 3.945 3.960 0.004 0.000 0.255 259 G HA3 -0.017 3.945 3.960 0.004 0.000 0.255 259 G C 0.066 174.971 174.900 0.008 0.000 1.205 259 G CA -0.313 44.794 45.100 0.011 0.000 0.884 259 G HN 0.262 nan 8.290 nan 0.000 0.549 260 E N -1.036 119.156 120.200 -0.013 0.000 2.601 260 E HA 0.163 4.516 4.350 0.004 0.000 0.219 260 E C -0.015 176.588 176.600 0.005 0.000 0.964 260 E CA -0.298 56.097 56.400 -0.007 0.000 1.050 260 E CB 0.652 30.336 29.700 -0.027 0.000 1.068 260 E HN 0.340 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.612 118.600 0.020 0.000 2.653 261 c HA 0.000 4.573 4.570 0.004 0.000 0.325 261 c CA 0.000 56.346 56.329 0.029 0.000 1.963 261 c CB 0.000 42.527 42.510 0.028 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568