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 2hi0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KYKAAIFDXD GTILDTSADL TSALNYAFEQ TGHRHDFTVE DIKNFFGSGV DATA SEQUENCE VVAVTRALAY EAGSSRESLV AFGTKDEQIP EAVTQTEVNR VLEVFKPYYA DATA SEQUENCE DHCQIKTGPF PGILDLXKNL RQKGVKLAVV SNKPNEAVQV LVEELFPGSF DATA SEQUENCE DFALGEKSGI RRKPAPDXTS ECVKVLGVPR DKCVYIGDSE IDIQTARNSE DATA SEQUENCE XDEIAVNWGF RSVPFLQKHG ATVIVDTAEK LEEAILGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.525 176.600 -0.124 0.000 0.988 2 K CA 0.000 56.240 56.287 -0.077 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 Y N 2.030 122.339 120.300 0.015 0.000 2.457 3 Y HA 0.142 4.734 4.550 0.071 0.000 0.341 3 Y C 1.371 177.283 175.900 0.021 0.000 1.240 3 Y CA 0.043 58.151 58.100 0.013 0.000 1.437 3 Y CB 0.895 39.359 38.460 0.006 0.000 1.328 3 Y HN 0.535 nan 8.280 nan 0.000 0.588 4 K N 1.254 121.761 120.400 0.179 0.000 2.379 4 K HA 0.382 4.744 4.320 0.071 0.000 0.194 4 K C -0.113 176.555 176.600 0.114 0.000 1.031 4 K CA 0.501 56.858 56.287 0.115 0.000 1.037 4 K CB 0.388 32.934 32.500 0.077 0.000 0.824 4 K HN 0.597 nan 8.250 nan 0.000 0.516 5 A N 0.841 123.737 122.820 0.128 0.000 2.486 5 A HA 0.725 5.088 4.320 0.071 0.000 0.300 5 A C -1.616 175.998 177.584 0.050 0.000 1.048 5 A CA -0.684 51.412 52.037 0.098 0.000 0.696 5 A CB 1.810 20.858 19.000 0.081 0.000 1.278 5 A HN 0.067 nan 8.150 nan 0.000 0.405 6 A N 1.885 124.735 122.820 0.049 0.000 2.335 6 A HA 0.746 5.109 4.320 0.071 0.000 0.304 6 A C -0.928 176.598 177.584 -0.096 0.000 1.118 6 A CA -0.276 51.688 52.037 -0.121 0.000 0.757 6 A CB 0.445 19.403 19.000 -0.070 0.000 1.188 6 A HN 0.745 nan 8.150 nan 0.000 0.460 7 I N 2.483 122.883 120.570 -0.285 0.000 2.389 7 I HA 0.428 4.640 4.170 0.071 0.000 0.288 7 I C -1.227 174.582 176.117 -0.514 0.000 0.999 7 I CA -0.260 60.964 61.300 -0.127 0.000 1.129 7 I CB 1.344 39.400 38.000 0.094 0.000 1.288 7 I HN 0.543 nan 8.210 nan 0.000 0.444 8 F N 3.593 123.417 119.950 -0.210 0.000 2.443 8 F HA 0.341 4.908 4.527 0.067 0.000 0.335 8 F C 0.681 176.287 175.800 -0.322 0.000 1.104 8 F CA -0.614 57.190 58.000 -0.327 0.000 1.013 8 F CB 1.027 39.937 39.000 -0.150 0.000 1.136 8 F HN 0.406 nan 8.300 nan 0.000 0.470 12 G N 0.830 109.643 108.800 0.021 0.000 2.234 12 G HA2 -0.347 3.655 3.960 0.071 0.000 0.260 12 G HA3 -0.347 3.655 3.960 0.071 0.000 0.260 12 G C 0.935 175.828 174.900 -0.012 0.000 0.987 12 G CA 1.177 46.260 45.100 -0.027 0.000 0.625 12 G HN 0.554 nan 8.290 nan 0.000 0.532 13 T N -0.177 114.448 114.554 0.118 0.000 3.238 13 T HA 0.327 4.719 4.350 0.071 0.000 0.242 13 T C 2.307 177.284 174.700 0.461 0.000 0.980 13 T CA 1.171 63.325 62.100 0.089 0.000 1.235 13 T CB 0.014 68.868 68.868 -0.022 0.000 1.069 13 T HN 0.793 nan 8.240 nan 0.000 0.407 14 I N -1.316 119.487 120.570 0.388 0.000 3.526 14 I HA 0.465 4.678 4.170 0.071 0.000 0.294 14 I C -0.056 176.419 176.117 0.596 0.000 1.229 14 I CA 0.035 61.589 61.300 0.423 0.000 1.408 14 I CB 0.460 38.455 38.000 -0.009 0.000 1.127 14 I HN 0.037 nan 8.210 nan 0.000 0.439 15 L N 2.086 123.587 121.223 0.464 0.000 2.356 15 L HA 0.520 4.902 4.340 0.071 0.000 0.277 15 L C -1.115 175.755 176.870 -0.001 0.000 0.996 15 L CA -0.290 54.694 54.840 0.241 0.000 0.822 15 L CB 1.397 43.608 42.059 0.254 0.000 1.256 15 L HN 0.013 nan 8.230 nan 0.000 0.413 16 D N 2.297 122.407 120.400 -0.484 0.000 2.468 16 D HA 0.182 4.864 4.640 0.071 0.000 0.218 16 D C 0.747 176.976 176.300 -0.118 0.000 1.155 16 D CA 0.219 53.871 54.000 -0.580 0.000 0.924 16 D CB 0.866 41.081 40.800 -0.975 0.000 1.029 16 D HN 0.701 nan 8.370 nan 0.000 0.515 17 T N -1.078 113.526 114.554 0.084 0.000 3.054 17 T HA 0.063 4.456 4.350 0.071 0.000 0.255 17 T C 1.712 176.479 174.700 0.112 0.000 1.035 17 T CA -0.125 62.047 62.100 0.120 0.000 0.941 17 T CB 0.167 69.137 68.868 0.170 0.000 1.026 17 T HN 0.070 nan 8.240 nan 0.000 0.533 18 S N 2.081 117.853 115.700 0.120 0.000 2.370 18 S HA 0.016 4.528 4.470 0.071 0.000 0.226 18 S C 2.540 177.130 174.600 -0.017 0.000 1.033 18 S CA 1.189 59.385 58.200 -0.007 0.000 1.011 18 S CB -0.714 62.439 63.200 -0.080 0.000 0.852 18 S HN 0.770 nan 8.310 nan 0.000 0.457 19 A N 2.159 124.990 122.820 0.018 0.000 1.877 19 A HA -0.170 4.192 4.320 0.071 0.000 0.216 19 A C 1.854 179.480 177.584 0.070 0.000 1.186 19 A CA 1.779 53.835 52.037 0.031 0.000 0.620 19 A CB -0.740 18.274 19.000 0.025 0.000 0.822 19 A HN 0.355 nan 8.150 nan 0.000 0.443 20 D N -0.011 120.448 120.400 0.097 0.000 2.144 20 D HA -0.088 4.594 4.640 0.071 0.000 0.200 20 D C 1.959 178.396 176.300 0.229 0.000 0.978 20 D CA 0.883 54.987 54.000 0.175 0.000 0.833 20 D CB -0.363 40.553 40.800 0.192 0.000 0.961 20 D HN 0.438 nan 8.370 nan 0.000 0.470 21 L N 0.620 121.903 121.223 0.099 0.000 2.042 21 L HA -0.180 4.202 4.340 0.071 0.000 0.210 21 L C 2.457 179.371 176.870 0.074 0.000 1.076 21 L CA 1.217 55.986 54.840 -0.118 0.000 0.749 21 L CB -0.607 41.148 42.059 -0.507 0.000 0.893 21 L HN 0.045 nan 8.230 nan 0.000 0.432 22 T N -1.290 113.305 114.554 0.068 0.000 2.737 22 T HA -0.145 4.248 4.350 0.071 0.000 0.265 22 T C 2.147 176.965 174.700 0.197 0.000 1.038 22 T CA 1.544 63.716 62.100 0.120 0.000 1.144 22 T CB -0.099 68.806 68.868 0.061 0.000 0.866 22 T HN 0.258 nan 8.240 nan 0.000 0.434 23 S N 1.496 117.309 115.700 0.188 0.000 2.359 23 S HA -0.075 4.437 4.470 0.071 0.000 0.224 23 S C 2.578 177.347 174.600 0.281 0.000 1.035 23 S CA 1.099 59.426 58.200 0.212 0.000 1.018 23 S CB -0.592 62.721 63.200 0.189 0.000 0.876 23 S HN 0.594 nan 8.310 nan 0.000 0.448 24 A N 0.995 124.031 122.820 0.359 0.000 1.898 24 A HA 0.001 4.364 4.320 0.071 0.000 0.216 24 A C 2.121 180.036 177.584 0.552 0.000 1.181 24 A CA 1.210 53.511 52.037 0.440 0.000 0.620 24 A CB -0.637 18.613 19.000 0.417 0.000 0.819 24 A HN 0.400 nan 8.150 nan 0.000 0.442 25 L N 0.353 121.942 121.223 0.610 0.000 2.056 25 L HA -0.127 4.255 4.340 0.071 0.000 0.207 25 L C 1.890 179.021 176.870 0.435 0.000 1.078 25 L CA 1.975 57.144 54.840 0.548 0.000 0.749 25 L CB -0.708 41.538 42.059 0.311 0.000 0.901 25 L HN 0.316 nan 8.230 nan 0.000 0.433 26 N N -1.259 117.660 118.700 0.365 0.000 2.120 26 N HA -0.269 4.513 4.740 0.071 0.000 0.188 26 N C 1.852 177.513 175.510 0.252 0.000 1.024 26 N CA 1.706 54.946 53.050 0.318 0.000 0.852 26 N CB -0.557 38.087 38.487 0.261 0.000 1.003 26 N HN 0.526 nan 8.380 nan 0.000 0.424 27 Y N 1.526 121.857 120.300 0.051 0.000 2.128 27 Y HA -0.180 4.413 4.550 0.072 0.000 0.284 27 Y C 2.301 178.161 175.900 -0.066 0.000 1.154 27 Y CA 1.989 59.996 58.100 -0.156 0.000 1.149 27 Y CB -0.451 37.656 38.460 -0.588 0.000 0.976 27 Y HN 0.076 nan 8.280 nan 0.000 0.505 28 A N -0.268 122.661 122.820 0.181 0.000 1.898 28 A HA -0.135 4.228 4.320 0.071 0.000 0.216 28 A C 2.040 179.744 177.584 0.200 0.000 1.181 28 A CA 1.546 53.710 52.037 0.212 0.000 0.620 28 A CB -1.374 17.944 19.000 0.529 0.000 0.819 28 A HN 0.514 nan 8.150 nan 0.000 0.442 29 F N 0.142 120.152 119.950 0.100 0.000 2.102 29 F HA -0.139 4.431 4.527 0.071 0.000 0.298 29 F C 2.362 178.211 175.800 0.082 0.000 1.105 29 F CA 1.626 59.706 58.000 0.134 0.000 1.239 29 F CB -0.583 38.539 39.000 0.204 0.000 0.991 29 F HN 0.447 nan 8.300 nan 0.000 0.474 30 E N -0.314 119.935 120.200 0.081 0.000 2.058 30 E HA -0.241 4.152 4.350 0.071 0.000 0.194 30 E C 2.112 178.578 176.600 -0.224 0.000 0.997 30 E CA 1.224 57.490 56.400 -0.223 0.000 0.801 30 E CB -0.044 29.289 29.700 -0.611 0.000 0.746 30 E HN 0.293 nan 8.360 nan 0.000 0.450 31 Q N -0.422 119.194 119.800 -0.307 0.000 2.291 31 Q HA -0.098 4.285 4.340 0.071 0.000 0.206 31 Q C 1.766 177.685 176.000 -0.136 0.000 0.976 31 Q CA 1.735 57.369 55.803 -0.281 0.000 0.875 31 Q CB 0.077 28.575 28.738 -0.399 0.000 0.927 31 Q HN 0.436 nan 8.270 nan 0.000 0.450 32 T N -4.725 109.786 114.554 -0.071 0.000 3.129 32 T HA 0.442 4.834 4.350 0.071 0.000 0.267 32 T C 1.020 175.662 174.700 -0.097 0.000 1.018 32 T CA 0.323 62.402 62.100 -0.035 0.000 0.903 32 T CB 0.671 69.556 68.868 0.028 0.000 1.067 32 T HN 0.291 nan 8.240 nan 0.000 0.549 33 G N 1.504 110.244 108.800 -0.101 0.000 2.137 33 G HA2 -0.197 3.806 3.960 0.071 0.000 0.237 33 G HA3 -0.197 3.806 3.960 0.071 0.000 0.237 33 G C -0.113 174.665 174.900 -0.203 0.000 1.002 33 G CA -0.099 44.908 45.100 -0.155 0.000 0.702 33 G HN 0.707 nan 8.290 nan 0.000 0.515 34 H N -0.162 118.903 119.070 -0.008 0.000 2.559 34 H HA 0.454 5.053 4.556 0.071 0.000 0.343 34 H C 1.227 176.678 175.328 0.204 0.000 1.209 34 H CA -0.236 55.843 56.048 0.052 0.000 1.287 34 H CB 0.918 30.640 29.762 -0.067 0.000 1.650 34 H HN 0.590 nan 8.280 nan 0.000 0.567 35 R N 1.257 121.920 120.500 0.273 0.000 2.756 35 R HA -0.000 4.382 4.340 0.071 0.000 0.264 35 R C -0.340 175.982 176.300 0.037 0.000 1.026 35 R CA 0.295 56.404 56.100 0.015 0.000 1.121 35 R CB 0.128 30.358 30.300 -0.117 0.000 0.999 35 R HN 0.860 nan 8.270 nan 0.000 0.449 36 H N 0.540 119.533 119.070 -0.128 0.000 3.074 36 H HA 0.134 4.732 4.556 0.071 0.000 0.227 36 H C -1.220 174.027 175.328 -0.136 0.000 1.365 36 H CA -0.633 55.346 56.048 -0.116 0.000 1.078 36 H CB 0.024 29.809 29.762 0.038 0.000 2.347 36 H HN 0.866 nan 8.280 nan 0.000 0.567 37 D N 0.224 120.436 120.400 -0.313 0.000 2.623 37 D HA 0.095 4.778 4.640 0.071 0.000 0.252 37 D C -0.171 176.071 176.300 -0.096 0.000 1.294 37 D CA -0.615 53.286 54.000 -0.165 0.000 0.824 37 D CB -0.646 40.044 40.800 -0.183 0.000 1.070 37 D HN -0.009 nan 8.370 nan 0.000 0.487 38 F N 2.178 122.147 119.950 0.032 0.000 2.553 38 F HA 0.259 4.829 4.527 0.072 0.000 0.356 38 F C 1.868 177.655 175.800 -0.023 0.000 1.142 38 F CA -0.341 57.667 58.000 0.014 0.000 1.322 38 F CB 0.567 39.579 39.000 0.020 0.000 1.126 38 F HN -0.116 nan 8.300 nan 0.000 0.599 39 T N -1.356 113.284 114.554 0.144 0.000 2.912 39 T HA 0.380 4.772 4.350 0.071 0.000 0.280 39 T C 1.032 175.684 174.700 -0.080 0.000 0.989 39 T CA -0.885 61.224 62.100 0.015 0.000 0.995 39 T CB 1.264 70.118 68.868 -0.024 0.000 1.077 39 T HN 0.279 nan 8.240 nan 0.000 0.531 40 V N 0.799 120.660 119.914 -0.088 0.000 2.332 40 V HA -0.152 4.011 4.120 0.071 0.000 0.248 40 V C 2.838 178.771 176.094 -0.268 0.000 1.055 40 V CA 2.425 64.634 62.300 -0.151 0.000 1.038 40 V CB -0.994 30.771 31.823 -0.096 0.000 0.651 40 V HN 1.074 nan 8.190 nan 0.000 0.450 41 E N -0.192 119.868 120.200 -0.232 0.000 2.110 41 E HA -0.272 4.121 4.350 0.071 0.000 0.193 41 E C 1.886 178.205 176.600 -0.468 0.000 0.988 41 E CA 1.525 57.748 56.400 -0.294 0.000 0.804 41 E CB -0.089 29.493 29.700 -0.197 0.000 0.745 41 E HN 0.608 nan 8.360 nan 0.000 0.458 42 D N 0.373 120.463 120.400 -0.517 0.000 2.104 42 D HA -0.178 4.505 4.640 0.071 0.000 0.194 42 D C 1.931 177.352 176.300 -1.465 0.000 0.994 42 D CA 0.913 54.320 54.000 -0.988 0.000 0.830 42 D CB -0.192 40.164 40.800 -0.740 0.000 0.959 42 D HN 0.235 nan 8.370 nan 0.000 0.452 43 I N 1.279 121.328 120.570 -0.869 0.000 2.264 43 I HA -0.218 3.995 4.170 0.071 0.000 0.248 43 I C 2.136 177.905 176.117 -0.580 0.000 1.111 43 I CA 1.218 62.182 61.300 -0.561 0.000 1.382 43 I CB -0.179 37.676 38.000 -0.242 0.000 1.060 43 I HN -0.070 nan 8.210 nan 0.000 0.418 44 K N 0.041 119.978 120.400 -0.772 0.000 2.283 44 K HA -0.075 4.288 4.320 0.071 0.000 0.202 44 K C 1.492 177.793 176.600 -0.499 0.000 1.048 44 K CA 0.873 56.613 56.287 -0.912 0.000 0.948 44 K CB -0.205 31.856 32.500 -0.731 0.000 0.742 44 K HN 0.441 nan 8.250 nan 0.000 0.458 45 N N -0.380 117.969 118.700 -0.584 0.000 2.373 45 N HA 0.014 4.796 4.740 0.071 0.000 0.181 45 N C 0.943 176.316 175.510 -0.228 0.000 1.082 45 N CA 0.646 53.426 53.050 -0.451 0.000 0.885 45 N CB 0.302 38.454 38.487 -0.559 0.000 0.977 45 N HN 0.073 nan 8.380 nan 0.000 0.462 46 F N 0.377 120.128 119.950 -0.333 0.000 2.343 46 F HA 0.281 4.850 4.527 0.070 0.000 0.286 46 F C 1.078 176.635 175.800 -0.405 0.000 1.057 46 F CA -0.511 57.230 58.000 -0.432 0.000 1.365 46 F CB -0.925 37.719 39.000 -0.594 0.000 1.114 46 F HN -0.227 nan 8.300 nan 0.000 0.545 47 F N -0.340 119.658 119.950 0.079 0.000 2.375 47 F HA 0.504 5.073 4.527 0.071 0.000 0.313 47 F C 1.429 177.348 175.800 0.199 0.000 1.176 47 F CA 0.813 58.901 58.000 0.147 0.000 1.142 47 F CB 0.682 39.823 39.000 0.235 0.000 1.275 47 F HN 0.178 nan 8.300 nan 0.000 0.544 48 G N -0.243 108.754 108.800 0.328 0.000 2.428 48 G HA2 -0.224 3.779 3.960 0.071 0.000 0.199 48 G HA3 -0.224 3.779 3.960 0.071 0.000 0.199 48 G C 0.625 175.580 174.900 0.092 0.000 1.005 48 G CA 0.073 45.266 45.100 0.155 0.000 0.671 48 G HN 0.529 nan 8.290 nan 0.000 0.485 49 S N 1.201 116.947 115.700 0.076 0.000 2.588 49 S HA 0.574 5.086 4.470 0.071 0.000 0.245 49 S C 0.842 175.468 174.600 0.044 0.000 1.021 49 S CA 1.022 59.252 58.200 0.049 0.000 1.006 49 S CB 0.549 63.772 63.200 0.038 0.000 0.830 49 S HN 2.199 nan 8.310 nan 0.000 0.468 50 G N 0.508 109.356 108.800 0.081 0.000 2.730 50 G HA2 -0.184 3.819 3.960 0.071 0.000 0.686 50 G HA3 -0.184 3.819 3.960 0.071 0.000 0.686 50 G C 0.416 175.338 174.900 0.038 0.000 1.343 50 G CA -0.397 44.758 45.100 0.092 0.000 0.826 50 G HN 0.285 nan 8.290 nan 0.000 0.582 51 V N 0.600 120.566 119.914 0.087 0.000 2.490 51 V HA -0.130 4.033 4.120 0.071 0.000 0.250 51 V C 2.894 178.918 176.094 -0.117 0.000 1.061 51 V CA 3.048 65.354 62.300 0.010 0.000 1.064 51 V CB -0.376 31.551 31.823 0.173 0.000 0.670 51 V HN 0.956 nan 8.190 nan 0.000 0.461 52 V N -0.611 119.274 119.914 -0.048 0.000 2.323 52 V HA -0.160 4.003 4.120 0.071 0.000 0.244 52 V C 2.450 178.490 176.094 -0.090 0.000 1.041 52 V CA 1.932 64.199 62.300 -0.054 0.000 1.025 52 V CB -0.292 31.524 31.823 -0.012 0.000 0.656 52 V HN 0.425 nan 8.190 nan 0.000 0.451 53 V N 0.500 120.369 119.914 -0.074 0.000 2.332 53 V HA -0.276 3.886 4.120 0.071 0.000 0.248 53 V C 2.725 178.714 176.094 -0.174 0.000 1.055 53 V CA 2.014 64.281 62.300 -0.055 0.000 1.038 53 V CB -1.182 30.638 31.823 -0.004 0.000 0.651 53 V HN 0.553 nan 8.190 nan 0.000 0.450 54 A N -0.050 122.551 122.820 -0.366 0.000 1.865 54 A HA -0.192 4.171 4.320 0.071 0.000 0.217 54 A C 2.397 179.585 177.584 -0.660 0.000 1.191 54 A CA 2.314 53.922 52.037 -0.716 0.000 0.623 54 A CB -0.846 17.180 19.000 -1.622 0.000 0.826 54 A HN 0.333 nan 8.150 nan 0.000 0.444 55 V N -0.027 119.594 119.914 -0.489 0.000 2.407 55 V HA -0.242 3.921 4.120 0.071 0.000 0.248 55 V C 2.740 178.713 176.094 -0.201 0.000 1.055 55 V CA 2.467 64.582 62.300 -0.308 0.000 1.049 55 V CB -1.346 30.363 31.823 -0.189 0.000 0.662 55 V HN 0.649 nan 8.190 nan 0.000 0.455 56 T N -0.334 114.141 114.554 -0.132 0.000 2.708 56 T HA -0.201 4.192 4.350 0.071 0.000 0.266 56 T C 2.071 176.809 174.700 0.064 0.000 1.037 56 T CA 1.565 63.669 62.100 0.008 0.000 1.146 56 T CB -0.250 68.660 68.868 0.069 0.000 0.865 56 T HN 0.422 nan 8.240 nan 0.000 0.435 57 R N 0.989 121.428 120.500 -0.101 0.000 2.083 57 R HA -0.012 4.371 4.340 0.071 0.000 0.237 57 R C 2.854 178.769 176.300 -0.642 0.000 1.137 57 R CA 1.376 57.226 56.100 -0.416 0.000 0.951 57 R CB -0.545 29.468 30.300 -0.478 0.000 0.851 57 R HN 0.381 nan 8.270 nan 0.000 0.434 58 A N 1.160 123.331 122.820 -1.082 0.000 1.877 58 A HA -0.139 4.224 4.320 0.071 0.000 0.216 58 A C 2.195 179.675 177.584 -0.174 0.000 1.186 58 A CA 1.198 52.399 52.037 -1.394 0.000 0.620 58 A CB -0.574 17.513 19.000 -1.521 0.000 0.822 58 A HN 0.181 nan 8.150 nan 0.000 0.443 59 L N -0.760 120.494 121.223 0.050 0.000 2.046 59 L HA -0.218 4.164 4.340 0.071 0.000 0.208 59 L C 3.121 180.070 176.870 0.132 0.000 1.077 59 L CA 1.133 56.055 54.840 0.137 0.000 0.747 59 L CB -0.560 41.498 42.059 -0.002 0.000 0.896 59 L HN 0.446 nan 8.230 nan 0.000 0.432 60 A N -0.828 122.064 122.820 0.120 0.000 1.902 60 A HA -0.296 4.067 4.320 0.071 0.000 0.217 60 A C 2.196 179.873 177.584 0.155 0.000 1.181 60 A CA 1.689 53.833 52.037 0.179 0.000 0.623 60 A CB -0.931 18.273 19.000 0.340 0.000 0.818 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 Y N 0.423 120.725 120.300 0.003 0.000 2.145 61 Y HA -0.206 4.387 4.550 0.072 0.000 0.286 61 Y C 2.388 178.387 175.900 0.165 0.000 1.145 61 Y CA 2.171 60.324 58.100 0.088 0.000 1.148 61 Y CB -0.333 38.224 38.460 0.161 0.000 0.981 61 Y HN 0.530 nan 8.280 nan 0.000 0.507 62 E N -0.161 120.194 120.200 0.257 0.000 2.097 62 E HA -0.246 4.147 4.350 0.071 0.000 0.196 62 E C 2.004 178.645 176.600 0.068 0.000 1.000 62 E CA 1.119 57.631 56.400 0.186 0.000 0.804 62 E CB -0.330 29.574 29.700 0.339 0.000 0.740 62 E HN 0.521 nan 8.360 nan 0.000 0.454 63 A N -0.344 122.525 122.820 0.082 0.000 2.239 63 A HA 0.138 4.501 4.320 0.071 0.000 0.209 63 A C 1.666 179.255 177.584 0.009 0.000 1.171 63 A CA 1.191 53.259 52.037 0.052 0.000 0.768 63 A CB -0.317 18.729 19.000 0.076 0.000 0.790 63 A HN 0.513 nan 8.150 nan 0.000 0.478 64 G N -1.717 107.054 108.800 -0.048 0.000 2.184 64 G HA2 -0.181 3.822 3.960 0.071 0.000 0.206 64 G HA3 -0.181 3.822 3.960 0.071 0.000 0.206 64 G C 0.333 175.215 174.900 -0.031 0.000 0.995 64 G CA 0.167 45.225 45.100 -0.070 0.000 0.651 64 G HN 0.554 nan 8.290 nan 0.000 0.511 65 S N 1.004 116.719 115.700 0.025 0.000 2.562 65 S HA 0.528 5.040 4.470 0.071 0.000 0.281 65 S C 1.028 175.696 174.600 0.113 0.000 1.333 65 S CA 0.381 58.636 58.200 0.091 0.000 1.052 65 S CB 1.185 64.472 63.200 0.146 0.000 0.884 65 S HN 1.522 nan 8.310 nan 0.000 0.506 66 S N 3.170 118.939 115.700 0.116 0.000 2.593 66 S HA 0.230 4.743 4.470 0.071 0.000 0.269 66 S C 1.059 175.762 174.600 0.173 0.000 1.334 66 S CA -0.574 57.713 58.200 0.146 0.000 1.015 66 S CB 0.492 63.752 63.200 0.100 0.000 0.912 66 S HN 0.699 nan 8.310 nan 0.000 0.541 67 R N 0.561 121.171 120.500 0.184 0.000 2.127 67 R HA -0.130 4.253 4.340 0.071 0.000 0.238 67 R C 2.255 178.575 176.300 0.033 0.000 1.134 67 R CA 1.659 57.787 56.100 0.047 0.000 0.975 67 R CB -0.435 29.850 30.300 -0.024 0.000 0.865 67 R HN 0.889 nan 8.270 nan 0.000 0.447 68 E N 0.674 120.918 120.200 0.074 0.000 2.058 68 E HA -0.140 4.253 4.350 0.071 0.000 0.194 68 E C 1.651 178.305 176.600 0.089 0.000 0.997 68 E CA 1.940 58.396 56.400 0.094 0.000 0.801 68 E CB -0.105 29.651 29.700 0.093 0.000 0.746 68 E HN 0.063 nan 8.360 nan 0.000 0.450 69 S N -0.040 115.707 115.700 0.080 0.000 2.447 69 S HA -0.030 4.483 4.470 0.071 0.000 0.233 69 S C 1.762 176.383 174.600 0.035 0.000 1.006 69 S CA 0.841 59.106 58.200 0.108 0.000 0.957 69 S CB -0.236 63.052 63.200 0.146 0.000 0.773 69 S HN 0.285 nan 8.310 nan 0.000 0.507 70 L N 0.909 122.037 121.223 -0.159 0.000 2.201 70 L HA -0.047 4.336 4.340 0.071 0.000 0.212 70 L C 2.174 178.938 176.870 -0.177 0.000 1.105 70 L CA 0.552 55.096 54.840 -0.492 0.000 0.775 70 L CB -0.759 41.064 42.059 -0.394 0.000 0.913 70 L HN 0.200 nan 8.230 nan 0.000 0.440 71 V N 0.552 120.473 119.914 0.012 0.000 2.324 71 V HA -0.318 3.845 4.120 0.071 0.000 0.250 71 V C 2.606 178.794 176.094 0.158 0.000 1.060 71 V CA 2.000 64.368 62.300 0.113 0.000 1.042 71 V CB -0.895 31.064 31.823 0.227 0.000 0.650 71 V HN 0.525 nan 8.190 nan 0.000 0.450 72 A N -1.339 121.604 122.820 0.205 0.000 2.235 72 A HA 0.131 4.494 4.320 0.071 0.000 0.208 72 A C 0.753 178.514 177.584 0.296 0.000 1.172 72 A CA 0.026 52.196 52.037 0.221 0.000 0.786 72 A CB -0.521 18.593 19.000 0.190 0.000 0.804 72 A HN 0.353 nan 8.150 nan 0.000 0.479 73 F N -0.057 119.908 119.950 0.025 0.000 2.563 73 F HA 0.402 4.971 4.527 0.070 0.000 0.363 73 F C 1.680 177.478 175.800 -0.004 0.000 1.123 73 F CA 0.815 58.816 58.000 0.001 0.000 1.307 73 F CB 0.041 39.028 39.000 -0.021 0.000 1.115 73 F HN 0.285 nan 8.300 nan 0.000 0.592 74 G N 1.239 110.106 108.800 0.112 0.000 2.157 74 G HA2 -0.182 3.820 3.960 0.071 0.000 0.248 74 G HA3 -0.182 3.820 3.960 0.071 0.000 0.248 74 G C 0.135 175.057 174.900 0.037 0.000 0.979 74 G CA 0.234 45.367 45.100 0.055 0.000 0.650 74 G HN 1.100 nan 8.290 nan 0.000 0.529 75 T N -3.145 111.431 114.554 0.037 0.000 2.864 75 T HA 0.660 5.052 4.350 0.071 0.000 0.289 75 T C 1.345 176.048 174.700 0.006 0.000 1.082 75 T CA 0.287 62.403 62.100 0.028 0.000 1.009 75 T CB 1.605 70.504 68.868 0.052 0.000 1.234 75 T HN 0.560 nan 8.240 nan 0.000 0.526 76 K N 0.011 120.414 120.400 0.005 0.000 2.281 76 K HA -0.094 4.268 4.320 0.071 0.000 0.203 76 K C 0.452 177.050 176.600 -0.003 0.000 1.046 76 K CA 1.542 57.826 56.287 -0.005 0.000 0.938 76 K CB -0.262 32.237 32.500 -0.002 0.000 0.737 76 K HN 0.514 nan 8.250 nan 0.000 0.458 77 D N 2.273 122.683 120.400 0.016 0.000 2.340 77 D HA -0.032 4.651 4.640 0.071 0.000 0.217 77 D C -0.142 176.180 176.300 0.037 0.000 1.081 77 D CA 0.127 54.143 54.000 0.028 0.000 0.842 77 D CB 0.136 40.963 40.800 0.044 0.000 0.934 77 D HN 0.571 nan 8.370 nan 0.000 0.511 78 E N 1.126 121.328 120.200 0.004 0.000 2.392 78 E HA 0.050 4.442 4.350 0.071 0.000 0.264 78 E C -0.245 176.297 176.600 -0.097 0.000 1.024 78 E CA 0.012 56.385 56.400 -0.044 0.000 0.903 78 E CB 0.677 30.239 29.700 -0.230 0.000 0.963 78 E HN -0.149 nan 8.360 nan 0.000 0.432 79 Q N 3.582 123.357 119.800 -0.042 0.000 2.508 79 Q HA 0.376 4.759 4.340 0.071 0.000 0.247 79 Q C -0.527 175.435 176.000 -0.063 0.000 1.047 79 Q CA -0.285 55.508 55.803 -0.018 0.000 0.783 79 Q CB 0.844 29.630 28.738 0.080 0.000 1.172 79 Q HN 0.589 nan 8.270 nan 0.000 0.515 80 I N 3.617 124.053 120.570 -0.224 0.000 2.331 80 I HA 0.274 4.487 4.170 0.071 0.000 0.292 80 I C -1.875 174.208 176.117 -0.057 0.000 0.998 80 I CA -1.970 59.176 61.300 -0.257 0.000 1.267 80 I CB 1.198 38.931 38.000 -0.446 0.000 1.386 80 I HN 0.130 nan 8.210 nan 0.000 0.476 81 P HA 0.056 nan 4.420 nan 0.000 0.266 81 P C 0.371 177.677 177.300 0.009 0.000 1.195 81 P CA -0.150 62.973 63.100 0.039 0.000 0.768 81 P CB 0.562 32.306 31.700 0.074 0.000 0.838 82 E N 1.679 121.881 120.200 0.004 0.000 2.209 82 E HA -0.201 4.192 4.350 0.071 0.000 0.196 82 E C 1.755 178.356 176.600 0.002 0.000 0.993 82 E CA 1.274 57.671 56.400 -0.005 0.000 0.819 82 E CB -0.259 29.439 29.700 -0.004 0.000 0.745 82 E HN 0.535 nan 8.360 nan 0.000 0.477 83 A N 1.261 124.090 122.820 0.015 0.000 2.070 83 A HA -0.069 4.293 4.320 0.071 0.000 0.220 83 A C 1.438 179.036 177.584 0.024 0.000 1.159 83 A CA 0.569 52.618 52.037 0.021 0.000 0.656 83 A CB -0.026 18.993 19.000 0.033 0.000 0.800 83 A HN 0.043 nan 8.150 nan 0.000 0.453 84 V N 2.512 122.439 119.914 0.021 0.000 2.356 84 V HA 0.286 4.449 4.120 0.071 0.000 0.258 84 V C 0.597 176.684 176.094 -0.011 0.000 1.065 84 V CA 0.268 62.576 62.300 0.014 0.000 0.935 84 V CB -0.143 31.702 31.823 0.036 0.000 1.061 84 V HN 0.550 nan 8.190 nan 0.000 0.484 85 T N 0.832 115.380 114.554 -0.011 0.000 2.952 85 T HA 0.328 4.721 4.350 0.071 0.000 0.286 85 T C 0.850 175.537 174.700 -0.022 0.000 1.024 85 T CA -0.526 61.564 62.100 -0.017 0.000 1.029 85 T CB 1.919 70.781 68.868 -0.010 0.000 1.094 85 T HN 0.469 nan 8.240 nan 0.000 0.515 86 Q N 0.536 120.323 119.800 -0.022 0.000 2.096 86 Q HA -0.161 4.222 4.340 0.071 0.000 0.204 86 Q C 1.918 177.912 176.000 -0.012 0.000 0.982 86 Q CA 2.290 58.082 55.803 -0.018 0.000 0.850 86 Q CB -0.768 27.960 28.738 -0.016 0.000 0.901 86 Q HN 0.892 nan 8.270 nan 0.000 0.422 87 T N 0.496 115.045 114.554 -0.009 0.000 2.635 87 T HA -0.205 4.187 4.350 0.071 0.000 0.267 87 T C 1.566 176.263 174.700 -0.004 0.000 1.040 87 T CA 1.690 63.788 62.100 -0.004 0.000 1.156 87 T CB -0.263 68.603 68.868 -0.004 0.000 0.863 87 T HN 0.333 nan 8.240 nan 0.000 0.430 88 E N 0.439 120.635 120.200 -0.007 0.000 2.152 88 E HA -0.027 4.366 4.350 0.071 0.000 0.192 88 E C 2.127 178.699 176.600 -0.046 0.000 0.983 88 E CA 0.393 56.787 56.400 -0.009 0.000 0.818 88 E CB -0.430 29.277 29.700 0.010 0.000 0.758 88 E HN 0.244 nan 8.360 nan 0.000 0.467 89 V N 1.479 121.366 119.914 -0.044 0.000 2.295 89 V HA -0.274 3.889 4.120 0.071 0.000 0.246 89 V C 1.910 177.992 176.094 -0.021 0.000 1.049 89 V CA 1.966 64.237 62.300 -0.050 0.000 1.024 89 V CB -0.615 31.185 31.823 -0.039 0.000 0.648 89 V HN 0.320 nan 8.190 nan 0.000 0.447 90 N N 0.034 118.732 118.700 -0.004 0.000 2.166 90 N HA -0.122 4.661 4.740 0.071 0.000 0.186 90 N C 1.978 177.505 175.510 0.030 0.000 1.019 90 N CA 1.216 54.278 53.050 0.019 0.000 0.856 90 N CB -0.368 38.130 38.487 0.019 0.000 0.993 90 N HN 0.440 nan 8.380 nan 0.000 0.426 91 R N 0.356 120.864 120.500 0.015 0.000 2.091 91 R HA -0.054 4.329 4.340 0.071 0.000 0.238 91 R C 2.062 178.381 176.300 0.032 0.000 1.136 91 R CA 0.987 57.099 56.100 0.021 0.000 0.959 91 R CB -0.330 29.976 30.300 0.010 0.000 0.856 91 R HN 0.056 nan 8.270 nan 0.000 0.437 92 V N 1.317 121.231 119.914 -0.000 0.000 2.358 92 V HA -0.220 3.943 4.120 0.071 0.000 0.246 92 V C 2.307 178.491 176.094 0.150 0.000 1.047 92 V CA 1.554 63.867 62.300 0.021 0.000 1.035 92 V CB -0.398 31.359 31.823 -0.109 0.000 0.658 92 V HN 0.294 nan 8.190 nan 0.000 0.452 93 L N -0.346 120.952 121.223 0.124 0.000 2.083 93 L HA -0.158 4.224 4.340 0.071 0.000 0.209 93 L C 2.728 179.738 176.870 0.233 0.000 1.083 93 L CA 1.354 56.314 54.840 0.200 0.000 0.752 93 L CB -0.616 41.520 42.059 0.128 0.000 0.899 93 L HN 0.330 nan 8.230 nan 0.000 0.433 94 E N -0.341 119.956 120.200 0.162 0.000 2.204 94 E HA -0.159 4.234 4.350 0.071 0.000 0.195 94 E C 2.223 178.932 176.600 0.181 0.000 0.990 94 E CA 1.085 57.573 56.400 0.148 0.000 0.821 94 E CB -0.015 29.745 29.700 0.100 0.000 0.750 94 E HN 0.362 nan 8.360 nan 0.000 0.477 95 V N 0.248 120.289 119.914 0.212 0.000 2.492 95 V HA -0.113 4.050 4.120 0.071 0.000 0.241 95 V C 1.976 178.283 176.094 0.355 0.000 1.041 95 V CA 0.958 63.409 62.300 0.252 0.000 1.057 95 V CB -0.487 31.453 31.823 0.196 0.000 0.711 95 V HN 0.126 nan 8.190 nan 0.000 0.468 96 F N 1.477 121.581 119.950 0.255 0.000 2.075 96 F HA -0.176 4.393 4.527 0.070 0.000 0.297 96 F C 2.388 178.391 175.800 0.338 0.000 1.113 96 F CA 1.962 60.153 58.000 0.319 0.000 1.218 96 F CB -0.194 38.971 39.000 0.274 0.000 0.984 96 F HN -0.032 nan 8.300 nan 0.000 0.472 97 K N 0.368 121.005 120.400 0.396 0.000 2.001 97 K HA -0.177 4.186 4.320 0.071 0.000 0.214 97 K C -0.398 176.284 176.600 0.137 0.000 1.050 97 K CA 2.149 58.602 56.287 0.276 0.000 0.934 97 K CB -1.743 30.924 32.500 0.278 0.000 0.718 97 K HN 0.326 nan 8.250 nan 0.000 0.443 98 P HA -0.182 nan 4.420 nan 0.000 0.219 98 P C 1.171 178.522 177.300 0.085 0.000 1.150 98 P CA 1.294 64.454 63.100 0.100 0.000 0.814 98 P CB -0.020 31.751 31.700 0.118 0.000 0.787 99 Y N -0.232 120.076 120.300 0.013 0.000 2.133 99 Y HA -0.232 4.361 4.550 0.072 0.000 0.287 99 Y C 2.711 178.613 175.900 0.004 0.000 1.134 99 Y CA 1.483 59.575 58.100 -0.014 0.000 1.133 99 Y CB -1.124 37.266 38.460 -0.116 0.000 0.987 99 Y HN -0.213 nan 8.280 nan 0.000 0.502 100 Y N 0.643 120.800 120.300 -0.237 0.000 2.165 100 Y HA -0.224 4.369 4.550 0.071 0.000 0.286 100 Y C 2.411 178.189 175.900 -0.203 0.000 1.155 100 Y CA 1.402 59.301 58.100 -0.335 0.000 1.164 100 Y CB -0.982 37.058 38.460 -0.700 0.000 0.978 100 Y HN 0.197 nan 8.280 nan 0.000 0.513 101 A N -0.090 122.599 122.820 -0.218 0.000 1.940 101 A HA -0.209 4.153 4.320 0.071 0.000 0.219 101 A C 1.750 179.140 177.584 -0.323 0.000 1.176 101 A CA 2.149 54.031 52.037 -0.258 0.000 0.631 101 A CB -0.707 18.233 19.000 -0.099 0.000 0.814 101 A HN 0.521 nan 8.150 nan 0.000 0.446 102 D N -1.756 118.448 120.400 -0.327 0.000 2.340 102 D HA 0.099 4.781 4.640 0.071 0.000 0.220 102 D C -0.162 175.660 176.300 -0.798 0.000 1.039 102 D CA 0.656 54.364 54.000 -0.488 0.000 0.866 102 D CB -0.017 40.486 40.800 -0.495 0.000 0.913 102 D HN 0.688 nan 8.370 nan 0.000 0.523 103 H N -1.404 117.352 119.070 -0.522 0.000 2.907 103 H HA 0.184 4.783 4.556 0.072 0.000 0.233 103 H C 0.871 175.972 175.328 -0.379 0.000 1.285 103 H CA -0.402 55.367 56.048 -0.464 0.000 0.981 103 H CB -0.137 29.233 29.762 -0.653 0.000 2.255 103 H HN 0.106 nan 8.280 nan 0.000 0.601 104 C N -1.085 117.967 119.300 -0.414 0.000 2.974 104 C HA 0.291 4.793 4.460 0.071 0.000 0.282 104 C C 0.726 175.576 174.990 -0.233 0.000 1.292 104 C CA -0.253 58.484 59.018 -0.469 0.000 1.710 104 C CB -0.399 26.762 27.740 -0.965 0.000 2.036 104 C HN 0.462 nan 8.230 nan 0.000 0.629 105 Q N 0.332 120.018 119.800 -0.189 0.000 2.333 105 Q HA 0.426 4.808 4.340 0.071 0.000 0.365 105 Q C 0.480 176.415 176.000 -0.107 0.000 0.882 105 Q CA -0.087 55.634 55.803 -0.136 0.000 1.124 105 Q CB 0.676 29.326 28.738 -0.146 0.000 1.345 105 Q HN 0.684 nan 8.270 nan 0.000 0.409 106 I N -0.458 120.066 120.570 -0.075 0.000 3.098 106 I HA -0.019 4.194 4.170 0.071 0.000 0.241 106 I C 1.757 177.851 176.117 -0.038 0.000 1.081 106 I CA 0.234 61.505 61.300 -0.047 0.000 1.487 106 I CB 0.159 38.151 38.000 -0.012 0.000 1.366 106 I HN 0.021 nan 8.210 nan 0.000 0.463 107 K N 0.467 120.854 120.400 -0.022 0.000 2.323 107 K HA 0.173 4.535 4.320 0.071 0.000 0.197 107 K C 0.448 177.017 176.600 -0.051 0.000 1.043 107 K CA 0.391 56.661 56.287 -0.028 0.000 0.997 107 K CB -0.198 32.298 32.500 -0.006 0.000 0.807 107 K HN 0.218 nan 8.250 nan 0.000 0.497 108 T N 1.513 116.038 114.554 -0.049 0.000 2.928 108 T HA 0.347 4.739 4.350 0.071 0.000 0.305 108 T C 0.481 175.118 174.700 -0.105 0.000 1.035 108 T CA 0.264 62.326 62.100 -0.064 0.000 1.145 108 T CB 1.079 69.927 68.868 -0.034 0.000 0.963 108 T HN 0.355 nan 8.240 nan 0.000 0.545 109 G N 3.327 112.040 108.800 -0.145 0.000 2.645 109 G HA2 0.645 4.647 3.960 0.071 0.000 0.292 109 G HA3 0.645 4.647 3.960 0.071 0.000 0.292 109 G C -3.246 171.528 174.900 -0.209 0.000 1.415 109 G CA -1.208 43.783 45.100 -0.182 0.000 0.785 109 G HN 0.429 nan 8.290 nan 0.000 0.483 110 P HA 0.323 nan 4.420 nan 0.000 0.272 110 P C -0.513 176.717 177.300 -0.118 0.000 1.223 110 P CA -0.227 62.832 63.100 -0.070 0.000 0.784 110 P CB 0.560 32.186 31.700 -0.123 0.000 0.923 111 F N 2.015 122.004 119.950 0.065 0.000 2.553 111 F HA 0.151 4.719 4.527 0.070 0.000 0.356 111 F C -1.251 174.474 175.800 -0.124 0.000 1.142 111 F CA -1.209 56.759 58.000 -0.054 0.000 1.322 111 F CB -1.174 37.733 39.000 -0.156 0.000 1.126 111 F HN 0.215 nan 8.300 nan 0.000 0.599 112 P HA 0.105 nan 4.420 nan 0.000 0.265 112 P C 0.678 177.913 177.300 -0.107 0.000 1.187 112 P CA 1.285 64.355 63.100 -0.050 0.000 0.766 112 P CB 0.454 32.118 31.700 -0.060 0.000 0.820 113 G N 2.617 111.369 108.800 -0.081 0.000 2.267 113 G HA2 -0.310 3.692 3.960 0.071 0.000 0.257 113 G HA3 -0.310 3.692 3.960 0.071 0.000 0.257 113 G C 1.009 175.876 174.900 -0.055 0.000 0.998 113 G CA 0.166 45.215 45.100 -0.084 0.000 0.620 113 G HN 0.456 nan 8.290 nan 0.000 0.529 114 I N 0.884 121.442 120.570 -0.019 0.000 2.315 114 I HA 0.004 4.217 4.170 0.071 0.000 0.248 114 I C 2.940 179.071 176.117 0.022 0.000 1.117 114 I CA 1.313 62.633 61.300 0.034 0.000 1.404 114 I CB -1.101 36.999 38.000 0.167 0.000 1.071 114 I HN 0.338 nan 8.210 nan 0.000 0.419 115 L N 0.232 121.472 121.223 0.028 0.000 2.046 115 L HA -0.228 4.155 4.340 0.071 0.000 0.208 115 L C 2.249 179.095 176.870 -0.040 0.000 1.077 115 L CA 1.298 56.137 54.840 -0.002 0.000 0.747 115 L CB -0.642 41.397 42.059 -0.033 0.000 0.896 115 L HN 0.192 nan 8.230 nan 0.000 0.432 116 D N 0.101 120.479 120.400 -0.036 0.000 2.097 116 D HA -0.110 4.572 4.640 0.071 0.000 0.195 116 D C 1.183 177.463 176.300 -0.033 0.000 0.989 116 D CA 0.640 54.619 54.000 -0.035 0.000 0.827 116 D CB -0.360 40.422 40.800 -0.031 0.000 0.966 116 D HN 0.008 nan 8.370 nan 0.000 0.456 120 N N 2.023 120.713 118.700 -0.018 0.000 2.084 120 N HA -0.069 4.713 4.740 0.071 0.000 0.190 120 N C 1.915 177.435 175.510 0.017 0.000 1.030 120 N CA 1.527 54.579 53.050 0.003 0.000 0.849 120 N CB -0.247 38.246 38.487 0.011 0.000 1.012 120 N HN 0.255 nan 8.380 nan 0.000 0.423 121 L N 0.646 121.884 121.223 0.026 0.000 2.046 121 L HA -0.117 4.265 4.340 0.071 0.000 0.208 121 L C 2.607 179.501 176.870 0.040 0.000 1.077 121 L CA 1.099 55.971 54.840 0.054 0.000 0.747 121 L CB -0.334 41.781 42.059 0.093 0.000 0.896 121 L HN 0.186 nan 8.230 nan 0.000 0.432 122 R N 0.172 120.680 120.500 0.012 0.000 2.096 122 R HA -0.192 4.191 4.340 0.071 0.000 0.235 122 R C 2.271 178.579 176.300 0.014 0.000 1.127 122 R CA 1.470 57.576 56.100 0.010 0.000 0.968 122 R CB -0.102 30.188 30.300 -0.016 0.000 0.861 122 R HN 0.437 nan 8.270 nan 0.000 0.440 123 Q N -0.016 119.789 119.800 0.008 0.000 2.124 123 Q HA -0.112 4.271 4.340 0.071 0.000 0.202 123 Q C 1.397 177.407 176.000 0.017 0.000 0.977 123 Q CA 1.196 57.005 55.803 0.009 0.000 0.850 123 Q CB 0.138 28.879 28.738 0.005 0.000 0.901 123 Q HN 0.157 nan 8.270 nan 0.000 0.429 124 K N -0.708 119.707 120.400 0.024 0.000 2.487 124 K HA 0.072 4.434 4.320 0.071 0.000 0.192 124 K C 0.928 177.550 176.600 0.035 0.000 1.027 124 K CA 0.774 57.079 56.287 0.030 0.000 1.054 124 K CB 0.789 33.311 32.500 0.037 0.000 0.824 124 K HN 0.401 nan 8.250 nan 0.000 0.510 125 G N 0.982 109.804 108.800 0.036 0.000 2.176 125 G HA2 -0.245 3.758 3.960 0.071 0.000 0.253 125 G HA3 -0.245 3.758 3.960 0.071 0.000 0.253 125 G C 0.210 175.143 174.900 0.054 0.000 0.979 125 G CA 0.113 45.236 45.100 0.039 0.000 0.641 125 G HN 0.130 nan 8.290 nan 0.000 0.530 126 V N 2.435 122.390 119.914 0.068 0.000 2.521 126 V HA 0.320 4.482 4.120 0.071 0.000 0.286 126 V C 0.815 176.967 176.094 0.097 0.000 1.034 126 V CA -0.432 61.923 62.300 0.092 0.000 1.045 126 V CB 1.269 33.162 31.823 0.115 0.000 0.974 126 V HN 0.223 nan 8.190 nan 0.000 0.480 127 K N 5.335 125.796 120.400 0.103 0.000 2.270 127 K HA 0.556 4.918 4.320 0.071 0.000 0.276 127 K C -0.648 176.053 176.600 0.168 0.000 1.023 127 K CA -0.113 56.243 56.287 0.116 0.000 0.955 127 K CB 1.149 33.707 32.500 0.097 0.000 0.975 127 K HN 0.499 nan 8.250 nan 0.000 0.471 128 L N 1.303 122.655 121.223 0.215 0.000 2.410 128 L HA 0.615 4.998 4.340 0.071 0.000 0.270 128 L C -0.527 176.616 176.870 0.455 0.000 0.983 128 L CA -0.864 54.182 54.840 0.343 0.000 0.822 128 L CB 2.147 44.362 42.059 0.260 0.000 1.285 128 L HN 0.661 nan 8.230 nan 0.000 0.409 129 A N 2.501 125.608 122.820 0.478 0.000 2.498 129 A HA 0.861 5.224 4.320 0.071 0.000 0.298 129 A C -1.688 175.936 177.584 0.067 0.000 1.075 129 A CA -0.630 51.598 52.037 0.319 0.000 0.714 129 A CB 2.416 21.616 19.000 0.333 0.000 1.299 129 A HN 0.424 nan 8.150 nan 0.000 0.407 130 V N 1.920 121.622 119.914 -0.353 0.000 2.656 130 V HA 0.799 4.962 4.120 0.071 0.000 0.307 130 V C -0.833 175.099 176.094 -0.271 0.000 1.051 130 V CA -0.223 61.788 62.300 -0.482 0.000 0.893 130 V CB 1.775 32.904 31.823 -1.156 0.000 0.999 130 V HN 1.684 nan 8.190 nan 0.000 0.426 131 V N 3.202 123.041 119.914 -0.125 0.000 2.876 131 V HA 1.000 5.162 4.120 0.071 0.000 0.312 131 V C -0.551 175.524 176.094 -0.032 0.000 1.085 131 V CA -0.291 61.978 62.300 -0.051 0.000 0.945 131 V CB 1.716 33.579 31.823 0.067 0.000 1.017 131 V HN 1.126 nan 8.190 nan 0.000 0.428 132 S N 1.544 117.229 115.700 -0.025 0.000 2.537 132 S HA 0.489 5.002 4.470 0.071 0.000 0.270 132 S C -0.223 174.390 174.600 0.022 0.000 1.142 132 S CA -0.643 57.555 58.200 -0.004 0.000 0.870 132 S CB 1.912 65.097 63.200 -0.025 0.000 1.112 132 S HN 0.841 nan 8.310 nan 0.000 0.466 133 N N 2.063 120.789 118.700 0.044 0.000 2.485 133 N HA 0.160 4.942 4.740 0.071 0.000 0.199 133 N C -0.351 175.215 175.510 0.093 0.000 1.236 133 N CA 0.364 53.453 53.050 0.064 0.000 0.852 133 N CB -0.073 38.458 38.487 0.073 0.000 1.018 133 N HN 0.470 nan 8.380 nan 0.000 0.457 134 K N 0.643 121.096 120.400 0.088 0.000 2.090 134 K HA 0.368 4.730 4.320 0.071 0.000 0.249 134 K C -2.430 174.218 176.600 0.080 0.000 0.995 134 K CA -1.836 54.519 56.287 0.114 0.000 0.914 134 K CB 0.401 32.972 32.500 0.119 0.000 1.057 134 K HN -0.145 nan 8.250 nan 0.000 0.462 135 P HA -0.060 nan 4.420 nan 0.000 0.264 135 P C -0.066 177.252 177.300 0.030 0.000 1.183 135 P CA 0.292 63.428 63.100 0.060 0.000 0.763 135 P CB 0.489 32.231 31.700 0.070 0.000 0.807 136 N N 3.296 122.003 118.700 0.012 0.000 2.091 136 N HA -0.265 4.518 4.740 0.071 0.000 0.193 136 N C 1.537 177.036 175.510 -0.017 0.000 1.021 136 N CA 1.626 54.666 53.050 -0.016 0.000 0.862 136 N CB -0.448 38.029 38.487 -0.016 0.000 1.018 136 N HN 0.475 nan 8.380 nan 0.000 0.429 137 E N 0.305 120.504 120.200 -0.001 0.000 2.097 137 E HA -0.222 4.171 4.350 0.071 0.000 0.196 137 E C 1.676 178.270 176.600 -0.010 0.000 1.000 137 E CA 1.594 57.991 56.400 -0.004 0.000 0.804 137 E CB -0.476 29.226 29.700 0.004 0.000 0.740 137 E HN 0.453 nan 8.360 nan 0.000 0.454 138 A N 0.867 123.688 122.820 0.001 0.000 1.898 138 A HA -0.076 4.287 4.320 0.071 0.000 0.216 138 A C 2.625 180.205 177.584 -0.006 0.000 1.181 138 A CA 1.474 53.510 52.037 -0.002 0.000 0.620 138 A CB -0.650 18.368 19.000 0.030 0.000 0.819 138 A HN 0.199 nan 8.150 nan 0.000 0.442 139 V N 0.275 120.181 119.914 -0.013 0.000 2.295 139 V HA -0.273 3.890 4.120 0.071 0.000 0.246 139 V C 2.733 178.803 176.094 -0.040 0.000 1.049 139 V CA 2.053 64.330 62.300 -0.038 0.000 1.024 139 V CB -0.787 30.988 31.823 -0.081 0.000 0.648 139 V HN 0.553 nan 8.190 nan 0.000 0.447 140 Q N -0.341 119.433 119.800 -0.042 0.000 2.124 140 Q HA -0.125 4.257 4.340 0.071 0.000 0.202 140 Q C 2.387 178.383 176.000 -0.006 0.000 0.977 140 Q CA 1.488 57.272 55.803 -0.031 0.000 0.850 140 Q CB -0.787 27.932 28.738 -0.032 0.000 0.901 140 Q HN 0.562 nan 8.270 nan 0.000 0.429 141 V N 1.221 121.128 119.914 -0.011 0.000 2.358 141 V HA -0.225 3.938 4.120 0.071 0.000 0.246 141 V C 2.415 178.510 176.094 0.001 0.000 1.047 141 V CA 1.367 63.658 62.300 -0.014 0.000 1.035 141 V CB -0.571 31.231 31.823 -0.036 0.000 0.658 141 V HN 0.233 nan 8.190 nan 0.000 0.452 142 L N -0.691 120.542 121.223 0.016 0.000 2.056 142 L HA -0.109 4.274 4.340 0.071 0.000 0.207 142 L C 2.460 179.426 176.870 0.159 0.000 1.078 142 L CA 0.898 55.772 54.840 0.058 0.000 0.749 142 L CB -0.630 41.470 42.059 0.068 0.000 0.901 142 L HN 0.171 nan 8.230 nan 0.000 0.433 143 V N -0.279 119.732 119.914 0.162 0.000 2.343 143 V HA -0.302 3.861 4.120 0.071 0.000 0.247 143 V C 2.716 178.939 176.094 0.215 0.000 1.051 143 V CA 2.095 64.556 62.300 0.268 0.000 1.036 143 V CB -0.349 31.548 31.823 0.124 0.000 0.654 143 V HN 0.498 nan 8.190 nan 0.000 0.451 144 E N -0.335 119.928 120.200 0.104 0.000 2.107 144 E HA -0.237 4.155 4.350 0.071 0.000 0.191 144 E C 2.152 178.771 176.600 0.031 0.000 0.982 144 E CA 1.446 57.884 56.400 0.064 0.000 0.809 144 E CB -0.102 29.617 29.700 0.031 0.000 0.756 144 E HN 0.780 nan 8.360 nan 0.000 0.459 145 E N -0.006 120.200 120.200 0.009 0.000 2.076 145 E HA 0.063 4.455 4.350 0.071 0.000 0.190 145 E C 1.930 178.474 176.600 -0.092 0.000 0.979 145 E CA 1.465 57.840 56.400 -0.041 0.000 0.807 145 E CB -0.167 29.500 29.700 -0.055 0.000 0.761 145 E HN 0.507 nan 8.360 nan 0.000 0.454 146 L N -1.371 119.778 121.223 -0.123 0.000 2.575 146 L HA 0.258 4.641 4.340 0.071 0.000 0.228 146 L C 0.154 176.620 176.870 -0.674 0.000 1.075 146 L CA -0.020 54.579 54.840 -0.401 0.000 0.867 146 L CB 0.470 42.227 42.059 -0.503 0.000 1.097 146 L HN 0.006 nan 8.230 nan 0.000 0.485 147 F N 0.433 120.404 119.950 0.035 0.000 2.688 147 F HA 0.301 4.869 4.527 0.068 0.000 0.376 147 F C -2.253 173.564 175.800 0.028 0.000 1.428 147 F CA -2.110 55.918 58.000 0.047 0.000 1.156 147 F CB 0.184 39.309 39.000 0.210 0.000 1.141 147 F HN -0.170 nan 8.300 nan 0.000 0.521 148 P HA 0.152 nan 4.420 nan 0.000 0.266 148 P C 0.980 178.306 177.300 0.044 0.000 1.215 148 P CA 1.072 64.212 63.100 0.067 0.000 0.763 148 P CB 1.240 32.949 31.700 0.015 0.000 0.806 149 G N 3.192 112.024 108.800 0.054 0.000 2.179 149 G HA2 -0.313 3.689 3.960 0.071 0.000 0.260 149 G HA3 -0.313 3.689 3.960 0.071 0.000 0.260 149 G C 1.256 176.134 174.900 -0.037 0.000 0.977 149 G CA 0.509 45.619 45.100 0.018 0.000 0.641 149 G HN 0.462 nan 8.290 nan 0.000 0.533 150 S N -0.694 114.954 115.700 -0.085 0.000 2.395 150 S HA 0.364 4.877 4.470 0.071 0.000 0.225 150 S C 0.621 174.876 174.600 -0.575 0.000 1.027 150 S CA 0.719 58.693 58.200 -0.378 0.000 0.965 150 S CB -0.007 62.850 63.200 -0.573 0.000 0.812 150 S HN 0.404 nan 8.310 nan 0.000 0.482 151 F N 1.284 121.252 119.950 0.029 0.000 2.522 151 F HA 0.412 4.975 4.527 0.061 0.000 0.324 151 F C 0.919 176.761 175.800 0.069 0.000 1.077 151 F CA -1.301 56.718 58.000 0.033 0.000 0.944 151 F CB 1.050 40.046 39.000 -0.008 0.000 1.175 151 F HN -0.115 nan 8.300 nan 0.000 0.468 152 D N 0.867 121.442 120.400 0.292 0.000 2.271 152 D HA -0.010 4.673 4.640 0.071 0.000 0.206 152 D C -0.384 176.114 176.300 0.331 0.000 0.967 152 D CA 1.342 55.486 54.000 0.240 0.000 0.867 152 D CB 0.501 41.415 40.800 0.191 0.000 0.960 152 D HN 0.220 nan 8.370 nan 0.000 0.509 153 F N 0.249 120.290 119.950 0.152 0.000 2.628 153 F HA 0.508 5.048 4.527 0.023 0.000 0.309 153 F C -1.821 174.004 175.800 0.041 0.000 1.108 153 F CA -1.145 56.907 58.000 0.087 0.000 0.971 153 F CB 1.648 40.688 39.000 0.067 0.000 1.279 153 F HN -0.198 nan 8.300 nan 0.000 0.441 154 A N 4.898 127.276 122.820 -0.735 0.000 2.449 154 A HA 0.870 5.233 4.320 0.071 0.000 0.302 154 A C -2.547 174.530 177.584 -0.844 0.000 1.048 154 A CA -0.610 51.047 52.037 -0.632 0.000 0.708 154 A CB 1.773 20.565 19.000 -0.346 0.000 1.274 154 A HN 1.009 nan 8.150 nan 0.000 0.410 155 L N 1.344 122.239 121.223 -0.547 0.000 2.513 155 L HA 0.829 5.211 4.340 0.071 0.000 0.261 155 L C 0.094 176.866 176.870 -0.164 0.000 0.945 155 L CA 0.454 55.077 54.840 -0.361 0.000 0.848 155 L CB 2.037 43.922 42.059 -0.290 0.000 1.334 155 L HN 1.151 nan 8.230 nan 0.000 0.407 156 G N 1.098 109.840 108.800 -0.097 0.000 3.140 156 G HA2 0.522 4.525 3.960 0.071 0.000 0.271 156 G HA3 0.522 4.525 3.960 0.071 0.000 0.271 156 G C -1.347 173.551 174.900 -0.003 0.000 1.370 156 G CA -0.509 44.570 45.100 -0.035 0.000 1.014 156 G HN 0.480 nan 8.290 nan 0.000 0.541 157 E N -0.082 120.129 120.200 0.019 0.000 2.384 157 E HA 0.428 4.820 4.350 0.071 0.000 0.266 157 E C 0.164 176.781 176.600 0.029 0.000 1.012 157 E CA 0.007 56.424 56.400 0.029 0.000 0.901 157 E CB 0.963 30.688 29.700 0.042 0.000 0.967 157 E HN 0.700 nan 8.360 nan 0.000 0.435 158 K N -1.035 119.383 120.400 0.029 0.000 2.614 158 K HA 0.488 4.851 4.320 0.071 0.000 0.293 158 K C -0.604 176.014 176.600 0.030 0.000 1.045 158 K CA -0.936 55.369 56.287 0.029 0.000 0.880 158 K CB 1.055 33.570 32.500 0.026 0.000 1.552 158 K HN 0.307 nan 8.250 nan 0.000 0.404 159 S N 0.018 115.736 115.700 0.028 0.000 2.626 159 S HA 0.277 4.789 4.470 0.071 0.000 0.303 159 S C 1.178 175.794 174.600 0.027 0.000 1.256 159 S CA 1.238 59.454 58.200 0.026 0.000 1.069 159 S CB 0.004 63.218 63.200 0.025 0.000 0.807 159 S HN 1.094 nan 8.310 nan 0.000 0.500 160 G N 2.460 111.275 108.800 0.024 0.000 2.179 160 G HA2 -0.206 3.797 3.960 0.071 0.000 0.260 160 G HA3 -0.206 3.797 3.960 0.071 0.000 0.260 160 G C 0.029 174.944 174.900 0.026 0.000 0.977 160 G CA -0.063 45.051 45.100 0.024 0.000 0.641 160 G HN 0.618 nan 8.290 nan 0.000 0.533 161 I N 2.163 122.750 120.570 0.028 0.000 2.521 161 I HA 0.336 4.548 4.170 0.071 0.000 0.277 161 I C 0.729 176.861 176.117 0.025 0.000 1.054 161 I CA -0.834 60.484 61.300 0.030 0.000 1.117 161 I CB 0.813 38.836 38.000 0.039 0.000 1.217 161 I HN 0.352 nan 8.210 nan 0.000 0.469 162 R N 5.240 125.751 120.500 0.019 0.000 2.553 162 R HA 0.609 4.992 4.340 0.071 0.000 0.263 162 R C 0.099 176.409 176.300 0.016 0.000 1.066 162 R CA -0.820 55.290 56.100 0.018 0.000 1.135 162 R CB 0.941 31.248 30.300 0.013 0.000 1.148 162 R HN 0.556 nan 8.270 nan 0.000 0.558 163 R N 0.881 121.392 120.500 0.018 0.000 2.694 163 R HA 0.132 4.514 4.340 0.071 0.000 0.268 163 R C -0.625 175.678 176.300 0.006 0.000 1.061 163 R CA -0.323 55.788 56.100 0.019 0.000 1.133 163 R CB 0.423 30.740 30.300 0.028 0.000 1.020 163 R HN 0.452 nan 8.270 nan 0.000 0.475 164 K N 2.164 122.566 120.400 0.003 0.000 2.469 164 K HA 0.030 4.393 4.320 0.071 0.000 0.274 164 K C -1.653 174.942 176.600 -0.008 0.000 0.983 164 K CA -1.084 55.192 56.287 -0.019 0.000 0.974 164 K CB 0.551 33.039 32.500 -0.020 0.000 0.913 164 K HN 0.569 nan 8.250 nan 0.000 0.493 165 P HA 0.049 nan 4.420 nan 0.000 0.256 165 P C -0.512 176.753 177.300 -0.059 0.000 1.384 165 P CA 0.026 63.094 63.100 -0.053 0.000 0.879 165 P CB 0.278 31.953 31.700 -0.040 0.000 1.403 166 A N 2.792 125.590 122.820 -0.037 0.000 2.531 166 A HA 0.204 4.566 4.320 0.071 0.000 0.236 166 A C -1.115 176.438 177.584 -0.052 0.000 1.062 166 A CA -0.720 51.296 52.037 -0.034 0.000 0.760 166 A CB -0.498 18.492 19.000 -0.017 0.000 0.995 166 A HN 0.091 nan 8.150 nan 0.000 0.501 167 P HA 0.050 nan 4.420 nan 0.000 0.249 167 P C -0.415 176.865 177.300 -0.034 0.000 1.241 167 P CA -0.039 63.024 63.100 -0.061 0.000 0.781 167 P CB -0.092 31.575 31.700 -0.055 0.000 1.088 171 S N 1.606 117.310 115.700 0.007 0.000 2.370 171 S HA -0.080 4.433 4.470 0.071 0.000 0.226 171 S C 1.921 176.520 174.600 -0.002 0.000 1.033 171 S CA 1.549 59.749 58.200 -0.001 0.000 1.011 171 S CB -0.330 62.867 63.200 -0.006 0.000 0.852 171 S HN 0.485 nan 8.310 nan 0.000 0.457 172 E N 0.580 120.799 120.200 0.032 0.000 2.106 172 E HA -0.090 4.303 4.350 0.071 0.000 0.192 172 E C 2.307 178.827 176.600 -0.134 0.000 0.984 172 E CA 0.676 57.077 56.400 0.002 0.000 0.806 172 E CB -0.576 29.215 29.700 0.152 0.000 0.750 172 E HN 0.505 nan 8.360 nan 0.000 0.458 173 C N 0.427 119.733 119.300 0.010 0.000 2.429 173 C HA -0.075 4.428 4.460 0.071 0.000 0.277 173 C C 2.886 177.818 174.990 -0.095 0.000 1.262 173 C CA 0.369 59.369 59.018 -0.030 0.000 1.733 173 C CB -0.918 26.922 27.740 0.166 0.000 2.010 173 C HN 0.192 nan 8.230 nan 0.000 0.483 174 V N 1.400 121.289 119.914 -0.042 0.000 2.343 174 V HA -0.257 3.906 4.120 0.071 0.000 0.247 174 V C 2.524 178.575 176.094 -0.072 0.000 1.051 174 V CA 2.297 64.575 62.300 -0.037 0.000 1.036 174 V CB -0.707 31.105 31.823 -0.017 0.000 0.654 174 V HN 0.613 nan 8.190 nan 0.000 0.451 175 K N -0.043 120.298 120.400 -0.098 0.000 2.026 175 K HA -0.161 4.202 4.320 0.071 0.000 0.208 175 K C 2.008 178.513 176.600 -0.159 0.000 1.048 175 K CA 1.913 58.135 56.287 -0.109 0.000 0.929 175 K CB -0.186 32.254 32.500 -0.101 0.000 0.713 175 K HN 0.315 nan 8.250 nan 0.000 0.439 176 V N 1.471 121.210 119.914 -0.292 0.000 2.488 176 V HA -0.159 4.004 4.120 0.071 0.000 0.246 176 V C 2.213 178.178 176.094 -0.215 0.000 1.046 176 V CA 1.281 63.366 62.300 -0.358 0.000 1.053 176 V CB -0.243 31.071 31.823 -0.849 0.000 0.679 176 V HN 0.315 nan 8.190 nan 0.000 0.458 177 L N 0.401 121.524 121.223 -0.168 0.000 2.291 177 L HA 0.168 4.551 4.340 0.071 0.000 0.214 177 L C 1.811 178.664 176.870 -0.029 0.000 1.120 177 L CA 1.051 55.859 54.840 -0.053 0.000 0.799 177 L CB -0.744 41.317 42.059 0.003 0.000 0.925 177 L HN 0.569 nan 8.230 nan 0.000 0.446 178 G N 0.593 109.367 108.800 -0.043 0.000 2.176 178 G HA2 -0.234 3.768 3.960 0.071 0.000 0.252 178 G HA3 -0.234 3.768 3.960 0.071 0.000 0.252 178 G C -0.051 174.847 174.900 -0.005 0.000 1.024 178 G CA 0.140 45.225 45.100 -0.024 0.000 0.755 178 G HN 0.140 nan 8.290 nan 0.000 0.507 179 V N 0.918 120.833 119.914 0.002 0.000 2.459 179 V HA 0.522 4.684 4.120 0.071 0.000 0.295 179 V C -1.583 174.522 176.094 0.018 0.000 1.029 179 V CA -1.788 60.524 62.300 0.020 0.000 0.874 179 V CB 1.911 33.757 31.823 0.038 0.000 0.985 179 V HN 0.142 nan 8.190 nan 0.000 0.438 180 P HA 0.156 nan 4.420 nan 0.000 0.266 180 P C 0.785 178.103 177.300 0.030 0.000 1.195 180 P CA -0.131 62.981 63.100 0.020 0.000 0.768 180 P CB 0.618 32.330 31.700 0.020 0.000 0.838 181 R N 2.725 123.238 120.500 0.021 0.000 2.119 181 R HA -0.228 4.155 4.340 0.071 0.000 0.246 181 R C 1.149 177.476 176.300 0.044 0.000 1.146 181 R CA 2.261 58.376 56.100 0.024 0.000 0.962 181 R CB -0.470 29.837 30.300 0.011 0.000 0.863 181 R HN 0.594 nan 8.270 nan 0.000 0.442 182 D N -0.476 119.951 120.400 0.046 0.000 2.378 182 D HA -0.101 4.582 4.640 0.071 0.000 0.227 182 D C 0.469 176.830 176.300 0.101 0.000 1.012 182 D CA 0.682 54.720 54.000 0.064 0.000 0.905 182 D CB 0.148 40.972 40.800 0.041 0.000 0.895 182 D HN 0.081 nan 8.370 nan 0.000 0.532 183 K N -0.251 120.214 120.400 0.109 0.000 2.414 183 K HA 0.206 4.569 4.320 0.071 0.000 0.204 183 K C -0.348 176.392 176.600 0.233 0.000 1.026 183 K CA -0.294 56.088 56.287 0.158 0.000 1.108 183 K CB 0.280 32.833 32.500 0.090 0.000 0.855 183 K HN 0.174 nan 8.250 nan 0.000 0.517 184 C N 0.742 120.139 119.300 0.163 0.000 2.366 184 C HA 0.601 5.104 4.460 0.071 0.000 0.345 184 C C 0.386 175.315 174.990 -0.102 0.000 1.209 184 C CA -1.103 57.949 59.018 0.057 0.000 2.050 184 C CB 1.776 29.533 27.740 0.028 0.000 2.359 184 C HN 0.120 nan 8.230 nan 0.000 0.527 185 V N 2.912 122.614 119.914 -0.353 0.000 2.735 185 V HA 0.606 4.769 4.120 0.071 0.000 0.310 185 V C -1.649 174.248 176.094 -0.329 0.000 1.061 185 V CA -0.422 61.533 62.300 -0.576 0.000 0.913 185 V CB 1.890 32.917 31.823 -1.328 0.000 1.005 185 V HN 0.825 nan 8.190 nan 0.000 0.428 186 Y N 5.814 125.904 120.300 -0.349 0.000 2.377 186 Y HA 0.791 5.382 4.550 0.068 0.000 0.339 186 Y C -0.638 175.074 175.900 -0.313 0.000 1.011 186 Y CA -0.808 57.114 58.100 -0.297 0.000 1.093 186 Y CB 1.712 40.061 38.460 -0.184 0.000 1.201 186 Y HN 0.593 nan 8.280 nan 0.000 0.455 187 I N 5.251 125.172 120.570 -1.082 0.000 2.466 187 I HA 0.807 5.020 4.170 0.071 0.000 0.289 187 I C 0.053 175.753 176.117 -0.695 0.000 1.026 187 I CA -0.170 60.697 61.300 -0.721 0.000 1.078 187 I CB 2.036 39.628 38.000 -0.681 0.000 1.249 187 I HN 0.758 nan 8.210 nan 0.000 0.429 188 G N 3.252 111.816 108.800 -0.394 0.000 2.550 188 G HA2 0.355 4.358 3.960 0.071 0.000 0.293 188 G HA3 0.355 4.358 3.960 0.071 0.000 0.293 188 G C -0.907 173.836 174.900 -0.261 0.000 1.402 188 G CA -0.390 44.543 45.100 -0.278 0.000 0.784 188 G HN 0.549 nan 8.290 nan 0.000 0.482 189 D N -1.566 118.684 120.400 -0.250 0.000 2.398 189 D HA 0.162 4.844 4.640 0.071 0.000 0.210 189 D C 0.978 177.188 176.300 -0.151 0.000 1.094 189 D CA 0.691 54.522 54.000 -0.282 0.000 0.839 189 D CB 0.618 41.201 40.800 -0.362 0.000 0.963 189 D HN 0.576 nan 8.370 nan 0.000 0.506 190 S N 0.055 115.706 115.700 -0.082 0.000 2.806 190 S HA 0.261 4.773 4.470 0.071 0.000 0.306 190 S C 0.985 175.614 174.600 0.049 0.000 1.167 190 S CA -0.550 57.643 58.200 -0.012 0.000 0.847 190 S CB 2.152 65.333 63.200 -0.033 0.000 1.216 190 S HN -0.031 nan 8.310 nan 0.000 0.532 191 E N 0.670 120.927 120.200 0.094 0.000 2.204 191 E HA -0.114 4.279 4.350 0.071 0.000 0.194 191 E C 1.632 178.253 176.600 0.035 0.000 0.989 191 E CA 0.843 57.266 56.400 0.037 0.000 0.824 191 E CB -0.507 29.103 29.700 -0.149 0.000 0.756 191 E HN 0.619 nan 8.360 nan 0.000 0.477 192 I N 2.581 123.171 120.570 0.034 0.000 2.394 192 I HA -0.192 4.021 4.170 0.071 0.000 0.251 192 I C 1.654 177.789 176.117 0.030 0.000 1.136 192 I CA 1.169 62.485 61.300 0.027 0.000 1.425 192 I CB -1.016 37.000 38.000 0.027 0.000 1.079 192 I HN 0.071 nan 8.210 nan 0.000 0.425 193 D N 0.840 121.281 120.400 0.068 0.000 2.149 193 D HA -0.067 4.615 4.640 0.071 0.000 0.201 193 D C 2.388 178.758 176.300 0.117 0.000 0.972 193 D CA 0.941 55.046 54.000 0.175 0.000 0.835 193 D CB 0.093 41.015 40.800 0.203 0.000 0.966 193 D HN 0.319 nan 8.370 nan 0.000 0.476 194 I N 1.148 121.757 120.570 0.065 0.000 2.163 194 I HA -0.307 3.906 4.170 0.071 0.000 0.243 194 I C 2.503 178.621 176.117 0.003 0.000 1.085 194 I CA 1.271 62.596 61.300 0.040 0.000 1.347 194 I CB -0.274 37.754 38.000 0.047 0.000 1.044 194 I HN -0.050 nan 8.210 nan 0.000 0.408 195 Q N 0.024 119.823 119.800 -0.003 0.000 2.079 195 Q HA -0.157 4.226 4.340 0.071 0.000 0.200 195 Q C 2.245 178.194 176.000 -0.086 0.000 0.974 195 Q CA 2.024 57.811 55.803 -0.027 0.000 0.840 195 Q CB -0.283 28.451 28.738 -0.006 0.000 0.898 195 Q HN 0.488 nan 8.270 nan 0.000 0.430 196 T N 1.101 115.569 114.554 -0.144 0.000 2.665 196 T HA -0.239 4.154 4.350 0.071 0.000 0.268 196 T C 1.928 176.407 174.700 -0.368 0.000 1.035 196 T CA 1.422 63.340 62.100 -0.302 0.000 1.151 196 T CB -0.379 68.192 68.868 -0.494 0.000 0.862 196 T HN 0.431 nan 8.240 nan 0.000 0.438 197 A N 1.618 124.244 122.820 -0.324 0.000 1.877 197 A HA -0.129 4.234 4.320 0.071 0.000 0.216 197 A C 2.308 179.825 177.584 -0.111 0.000 1.186 197 A CA 1.883 53.803 52.037 -0.195 0.000 0.620 197 A CB -0.651 18.337 19.000 -0.020 0.000 0.822 197 A HN 0.441 nan 8.150 nan 0.000 0.443 198 R N -0.241 120.211 120.500 -0.079 0.000 2.083 198 R HA -0.184 4.198 4.340 0.071 0.000 0.237 198 R C 1.540 177.805 176.300 -0.059 0.000 1.137 198 R CA 1.944 58.014 56.100 -0.050 0.000 0.951 198 R CB -0.389 29.892 30.300 -0.033 0.000 0.851 198 R HN 0.508 nan 8.270 nan 0.000 0.434 199 N N 0.072 118.725 118.700 -0.079 0.000 2.381 199 N HA -0.065 4.717 4.740 0.071 0.000 0.182 199 N C 1.126 176.590 175.510 -0.077 0.000 1.025 199 N CA 1.186 54.194 53.050 -0.071 0.000 0.888 199 N CB 0.060 38.502 38.487 -0.075 0.000 0.965 199 N HN 0.157 nan 8.380 nan 0.000 0.438 200 S N 0.171 115.808 115.700 -0.104 0.000 2.575 200 S HA 0.098 4.610 4.470 0.071 0.000 0.215 200 S C 0.063 174.630 174.600 -0.055 0.000 0.966 200 S CA -0.229 57.916 58.200 -0.092 0.000 0.911 200 S CB 0.612 63.725 63.200 -0.146 0.000 0.780 200 S HN 0.276 nan 8.310 nan 0.000 0.514 204 E N 0.941 121.122 120.200 -0.032 0.000 2.288 204 E HA 0.631 5.023 4.350 0.071 0.000 0.268 204 E C -1.030 175.529 176.600 -0.069 0.000 0.885 204 E CA -0.630 55.751 56.400 -0.032 0.000 0.767 204 E CB 1.966 31.683 29.700 0.028 0.000 1.220 204 E HN 0.403 nan 8.360 nan 0.000 0.427 205 I N 2.139 122.634 120.570 -0.124 0.000 2.436 205 I HA 0.443 4.656 4.170 0.071 0.000 0.289 205 I C -0.190 175.839 176.117 -0.147 0.000 1.010 205 I CA -0.730 60.499 61.300 -0.118 0.000 1.098 205 I CB 1.874 39.794 38.000 -0.133 0.000 1.266 205 I HN 0.447 nan 8.210 nan 0.000 0.434 206 A N 6.128 128.874 122.820 -0.124 0.000 2.312 206 A HA 0.819 5.181 4.320 0.071 0.000 0.328 206 A C -0.427 176.999 177.584 -0.263 0.000 1.158 206 A CA -0.540 51.397 52.037 -0.166 0.000 0.821 206 A CB 1.402 20.343 19.000 -0.097 0.000 1.170 206 A HN 0.618 nan 8.150 nan 0.000 0.490 207 V N 0.784 120.427 119.914 -0.452 0.000 2.715 207 V HA 0.609 4.772 4.120 0.071 0.000 0.310 207 V C 0.264 175.957 176.094 -0.668 0.000 1.054 207 V CA -0.469 61.341 62.300 -0.818 0.000 0.928 207 V CB 1.939 32.752 31.823 -1.683 0.000 1.007 207 V HN 0.962 nan 8.190 nan 0.000 0.437 208 N N 2.194 120.590 118.700 -0.506 0.000 2.230 208 N HA 0.052 4.835 4.740 0.071 0.000 0.202 208 N C 0.709 176.169 175.510 -0.084 0.000 1.119 208 N CA 0.318 53.244 53.050 -0.207 0.000 0.851 208 N CB -0.170 38.293 38.487 -0.039 0.000 0.990 208 N HN 1.003 nan 8.380 nan 0.000 0.497 209 W N -0.482 120.728 121.300 -0.149 0.000 3.290 209 W HA 0.635 5.337 4.660 0.069 0.000 0.287 209 W C 0.555 176.951 176.519 -0.204 0.000 1.288 209 W CA -0.589 56.633 57.345 -0.205 0.000 1.725 209 W CB -0.285 28.960 29.460 -0.358 0.000 1.103 209 W HN -0.030 nan 8.180 nan 0.000 0.670 210 G N 0.380 109.080 108.800 -0.166 0.000 3.227 210 G HA2 0.210 4.213 3.960 0.071 0.000 0.171 210 G HA3 0.210 4.213 3.960 0.071 0.000 0.171 210 G C 0.067 175.149 174.900 0.304 0.000 1.463 210 G CA -0.367 44.772 45.100 0.066 0.000 1.016 210 G HN 0.032 nan 8.290 nan 0.000 0.594 211 F N 0.563 120.450 119.950 -0.105 0.000 2.615 211 F HA 0.403 4.973 4.527 0.073 0.000 0.297 211 F C 1.215 176.874 175.800 -0.235 0.000 1.124 211 F CA 0.209 58.128 58.000 -0.134 0.000 1.451 211 F CB -0.065 38.866 39.000 -0.115 0.000 1.103 211 F HN -0.191 nan 8.300 nan 0.000 0.569 212 R N -0.181 120.279 120.500 -0.067 0.000 2.803 212 R HA 0.388 4.771 4.340 0.071 0.000 0.276 212 R C 0.177 176.430 176.300 -0.079 0.000 0.978 212 R CA -0.581 55.385 56.100 -0.223 0.000 0.939 212 R CB 1.437 31.563 30.300 -0.290 0.000 1.179 212 R HN 0.051 nan 8.270 nan 0.000 0.472 213 S N -0.475 115.205 115.700 -0.035 0.000 2.632 213 S HA 0.143 4.656 4.470 0.071 0.000 0.267 213 S C 1.396 176.054 174.600 0.096 0.000 1.276 213 S CA -0.750 57.474 58.200 0.040 0.000 0.998 213 S CB 0.919 64.151 63.200 0.054 0.000 0.953 213 S HN 0.250 nan 8.310 nan 0.000 0.547 214 V N 2.115 122.068 119.914 0.065 0.000 2.255 214 V HA -0.080 4.082 4.120 0.071 0.000 0.247 214 V C -0.681 175.467 176.094 0.090 0.000 1.051 214 V CA 1.968 64.305 62.300 0.063 0.000 1.018 214 V CB -1.971 29.877 31.823 0.042 0.000 0.641 214 V HN 0.740 nan 8.190 nan 0.000 0.445 215 P HA -0.187 nan 4.420 nan 0.000 0.216 215 P C 1.713 179.095 177.300 0.136 0.000 1.150 215 P CA 1.474 64.629 63.100 0.093 0.000 0.837 215 P CB -0.140 31.611 31.700 0.084 0.000 0.786 216 F N 0.163 120.140 119.950 0.044 0.000 2.095 216 F HA -0.184 4.385 4.527 0.071 0.000 0.298 216 F C 1.970 177.845 175.800 0.126 0.000 1.104 216 F CA 1.542 59.596 58.000 0.091 0.000 1.232 216 F CB -0.808 38.216 39.000 0.040 0.000 0.987 216 F HN -0.256 nan 8.300 nan 0.000 0.475 217 L N -0.231 121.159 121.223 0.278 0.000 2.093 217 L HA -0.224 4.158 4.340 0.071 0.000 0.208 217 L C 2.462 179.368 176.870 0.060 0.000 1.085 217 L CA 1.292 56.227 54.840 0.159 0.000 0.755 217 L CB -0.808 41.318 42.059 0.112 0.000 0.904 217 L HN 0.232 nan 8.230 nan 0.000 0.435 218 Q N 0.071 119.896 119.800 0.041 0.000 2.050 218 Q HA -0.265 4.118 4.340 0.071 0.000 0.202 218 Q C 2.220 178.195 176.000 -0.042 0.000 0.980 218 Q CA 1.604 57.409 55.803 0.004 0.000 0.840 218 Q CB -0.156 28.587 28.738 0.008 0.000 0.898 218 Q HN 0.356 nan 8.270 nan 0.000 0.424 219 K N 0.136 120.489 120.400 -0.079 0.000 2.152 219 K HA -0.183 4.180 4.320 0.071 0.000 0.206 219 K C 1.341 177.752 176.600 -0.314 0.000 1.048 219 K CA 1.234 57.406 56.287 -0.192 0.000 0.933 219 K CB 0.049 32.405 32.500 -0.241 0.000 0.721 219 K HN 0.338 nan 8.250 nan 0.000 0.447 220 H N -1.656 117.260 119.070 -0.257 0.000 2.529 220 H HA 0.119 4.718 4.556 0.071 0.000 0.277 220 H C 0.707 175.969 175.328 -0.111 0.000 1.004 220 H CA 0.752 56.667 56.048 -0.220 0.000 1.167 220 H CB 1.064 30.645 29.762 -0.301 0.000 1.445 220 H HN 0.575 nan 8.280 nan 0.000 0.554 221 G N 0.732 109.520 108.800 -0.021 0.000 2.163 221 G HA2 -0.229 3.774 3.960 0.071 0.000 0.213 221 G HA3 -0.229 3.774 3.960 0.071 0.000 0.213 221 G C 0.489 175.389 174.900 0.001 0.000 0.991 221 G CA -0.001 45.088 45.100 -0.018 0.000 0.653 221 G HN 0.587 nan 8.290 nan 0.000 0.518 222 A N 0.398 123.226 122.820 0.012 0.000 2.511 222 A HA 0.623 4.986 4.320 0.071 0.000 0.242 222 A C 1.548 179.135 177.584 0.004 0.000 1.069 222 A CA 1.664 53.707 52.037 0.010 0.000 0.763 222 A CB 0.295 19.302 19.000 0.012 0.000 1.001 222 A HN 1.487 nan 8.150 nan 0.000 0.498 223 T N -0.933 113.624 114.554 0.005 0.000 2.990 223 T HA 0.312 4.705 4.350 0.071 0.000 0.250 223 T C 0.132 174.838 174.700 0.010 0.000 1.041 223 T CA 0.438 62.542 62.100 0.007 0.000 1.010 223 T CB -0.023 68.852 68.868 0.011 0.000 1.003 223 T HN 0.402 nan 8.240 nan 0.000 0.499 224 V N 2.297 122.215 119.914 0.006 0.000 2.443 224 V HA 0.567 4.730 4.120 0.071 0.000 0.293 224 V C -0.923 175.165 176.094 -0.010 0.000 1.021 224 V CA -0.983 61.322 62.300 0.008 0.000 0.848 224 V CB 1.456 33.291 31.823 0.019 0.000 0.998 224 V HN 0.403 nan 8.190 nan 0.000 0.424 225 I N 5.887 126.454 120.570 -0.006 0.000 2.466 225 I HA 0.686 4.898 4.170 0.071 0.000 0.289 225 I C -0.407 175.707 176.117 -0.005 0.000 1.026 225 I CA -1.022 60.262 61.300 -0.025 0.000 1.078 225 I CB 2.211 40.201 38.000 -0.017 0.000 1.249 225 I HN 0.483 nan 8.210 nan 0.000 0.429 226 V N 1.369 121.271 119.914 -0.019 0.000 2.960 226 V HA 0.669 4.832 4.120 0.071 0.000 0.315 226 V C -0.474 175.691 176.094 0.118 0.000 1.087 226 V CA -0.466 61.871 62.300 0.061 0.000 0.982 226 V CB 2.019 33.907 31.823 0.109 0.000 1.039 226 V HN 0.859 nan 8.190 nan 0.000 0.437 227 D N -0.018 120.514 120.400 0.221 0.000 2.503 227 D HA 0.222 4.904 4.640 0.071 0.000 0.218 227 D C 0.522 177.033 176.300 0.352 0.000 1.183 227 D CA 0.692 54.880 54.000 0.313 0.000 0.827 227 D CB 0.422 41.325 40.800 0.172 0.000 1.034 227 D HN 0.977 nan 8.370 nan 0.000 0.510 228 T N -4.587 110.152 114.554 0.309 0.000 2.896 228 T HA 0.666 5.059 4.350 0.071 0.000 0.297 228 T C 1.026 175.759 174.700 0.054 0.000 1.108 228 T CA -0.332 61.806 62.100 0.063 0.000 1.004 228 T CB 1.727 70.607 68.868 0.021 0.000 1.159 228 T HN -0.095 nan 8.240 nan 0.000 0.499 229 A N 0.673 123.381 122.820 -0.187 0.000 1.972 229 A HA 0.016 4.378 4.320 0.071 0.000 0.219 229 A C 1.969 179.578 177.584 0.042 0.000 1.169 229 A CA 1.748 53.742 52.037 -0.072 0.000 0.635 229 A CB -1.018 17.888 19.000 -0.157 0.000 0.810 229 A HN 0.906 nan 8.150 nan 0.000 0.446 230 E N 0.197 120.408 120.200 0.018 0.000 2.072 230 E HA -0.119 4.273 4.350 0.071 0.000 0.191 230 E C 1.996 178.637 176.600 0.069 0.000 0.985 230 E CA 1.476 57.897 56.400 0.036 0.000 0.801 230 E CB -0.162 29.549 29.700 0.019 0.000 0.750 230 E HN 0.626 nan 8.360 nan 0.000 0.452 231 K N -0.009 120.444 120.400 0.088 0.000 2.097 231 K HA -0.083 4.279 4.320 0.071 0.000 0.205 231 K C 1.999 178.674 176.600 0.125 0.000 1.050 231 K CA 0.665 57.013 56.287 0.101 0.000 0.938 231 K CB -0.140 32.425 32.500 0.110 0.000 0.718 231 K HN 0.044 nan 8.250 nan 0.000 0.442 232 L N 1.998 123.327 121.223 0.177 0.000 2.046 232 L HA -0.163 4.220 4.340 0.071 0.000 0.208 232 L C 2.176 179.143 176.870 0.161 0.000 1.077 232 L CA 1.807 56.765 54.840 0.197 0.000 0.747 232 L CB -0.486 41.770 42.059 0.328 0.000 0.896 232 L HN 0.178 nan 8.230 nan 0.000 0.432 233 E N -0.452 119.833 120.200 0.142 0.000 2.058 233 E HA -0.289 4.104 4.350 0.071 0.000 0.194 233 E C 2.008 178.670 176.600 0.104 0.000 0.997 233 E CA 1.761 58.232 56.400 0.120 0.000 0.801 233 E CB -0.103 29.648 29.700 0.086 0.000 0.746 233 E HN 0.654 nan 8.360 nan 0.000 0.450 234 E N -0.085 120.169 120.200 0.089 0.000 2.085 234 E HA -0.212 4.181 4.350 0.071 0.000 0.194 234 E C 1.976 178.630 176.600 0.090 0.000 0.994 234 E CA 1.139 57.584 56.400 0.076 0.000 0.801 234 E CB -0.158 29.579 29.700 0.063 0.000 0.743 234 E HN 0.372 nan 8.360 nan 0.000 0.453 235 A N 0.576 123.458 122.820 0.102 0.000 1.969 235 A HA -0.131 4.231 4.320 0.071 0.000 0.218 235 A C 2.110 179.803 177.584 0.183 0.000 1.169 235 A CA 0.988 53.096 52.037 0.118 0.000 0.635 235 A CB -0.382 18.676 19.000 0.096 0.000 0.810 235 A HN 0.152 nan 8.150 nan 0.000 0.445 236 I N -0.706 119.967 120.570 0.172 0.000 2.406 236 I HA -0.130 4.082 4.170 0.071 0.000 0.249 236 I C 2.043 178.318 176.117 0.263 0.000 1.122 236 I CA 0.752 62.196 61.300 0.239 0.000 1.431 236 I CB -0.107 37.984 38.000 0.152 0.000 1.087 236 I HN 0.238 nan 8.210 nan 0.000 0.424 237 L N 0.002 121.316 121.223 0.152 0.000 2.341 237 L HA 0.125 4.508 4.340 0.071 0.000 0.214 237 L C 1.468 178.366 176.870 0.047 0.000 1.115 237 L CA 0.940 55.836 54.840 0.095 0.000 0.820 237 L CB -0.219 41.883 42.059 0.072 0.000 0.944 237 L HN 0.495 nan 8.230 nan 0.000 0.452 238 G N -1.060 107.770 108.800 0.051 0.000 2.173 238 G HA2 -0.094 3.909 3.960 0.071 0.000 0.142 238 G HA3 -0.094 3.909 3.960 0.071 0.000 0.142 238 G C -0.138 174.770 174.900 0.013 0.000 1.019 238 G CA -0.010 45.091 45.100 0.001 0.000 0.699 238 G HN 0.363 nan 8.290 nan 0.000 0.495 239 E N 0.000 120.221 120.200 0.035 0.000 2.725 239 E HA 0.000 4.393 4.350 0.071 0.000 0.291 239 E CA 0.000 56.419 56.400 0.032 0.000 0.976 239 E CB 0.000 29.718 29.700 0.031 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440