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 2ahe_1_A DATA FIRST_RESID 16 DATA SEQUENCE EPLIELFVKA GSDGESIGNC PFSQRLFMIL WLKGVVFSVT TVDLKRKPAD DATA SEQUENCE LQNLAPGTHP PFITFNSEVK TDVNKIEEFL EEVLCPPKYL KLSPKHPESN DATA SEQUENCE TAGMDIFAKF SAYIKNSRPE ANEALERGLL KTLQKLDEYL NSPLXXXXXX DATA SEQUENCE XXXXXXXXST RKFLDGNEMT LADCNLLPKL HIVKVVAKKY RNFDIPKEMT DATA SEQUENCE GIWRYLTNAY SRDEFTNTCP SDKEVEIAYS DVAKRLPSKV PK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.587 176.600 -0.021 0.000 1.382 16 E CA 0.000 56.432 56.400 0.054 0.000 0.976 16 E CB 0.000 29.752 29.700 0.087 0.000 0.812 17 P HA 0.201 nan 4.420 nan 0.000 0.272 17 P C -0.923 176.204 177.300 -0.287 0.000 1.230 17 P CA -0.568 62.353 63.100 -0.299 0.000 0.788 17 P CB 0.489 31.755 31.700 -0.724 0.000 0.949 18 L N 2.476 123.526 121.223 -0.290 0.000 2.283 18 L HA 0.356 4.695 4.340 -0.001 0.000 0.287 18 L C -0.493 176.258 176.870 -0.198 0.000 1.073 18 L CA 0.023 54.758 54.840 -0.175 0.000 0.822 18 L CB -0.511 41.489 42.059 -0.098 0.000 1.186 18 L HN 0.226 nan 8.230 nan 0.000 0.436 19 I N 4.811 125.318 120.570 -0.105 0.000 2.436 19 I HA 0.418 4.587 4.170 -0.001 0.000 0.289 19 I C -0.478 175.661 176.117 0.036 0.000 1.010 19 I CA -0.533 60.759 61.300 -0.013 0.000 1.098 19 I CB 1.920 39.938 38.000 0.031 0.000 1.266 19 I HN 0.574 nan 8.210 nan 0.000 0.434 20 E N 6.121 126.346 120.200 0.042 0.000 2.199 20 E HA 0.466 4.815 4.350 -0.001 0.000 0.265 20 E C -1.746 174.772 176.600 -0.137 0.000 0.882 20 E CA -0.888 55.450 56.400 -0.103 0.000 0.759 20 E CB 2.204 31.816 29.700 -0.147 0.000 1.148 20 E HN 0.432 nan 8.360 nan 0.000 0.412 21 L N 5.505 126.562 121.223 -0.277 0.000 2.282 21 L HA 0.495 4.834 4.340 -0.001 0.000 0.288 21 L C -1.744 174.802 176.870 -0.541 0.000 1.033 21 L CA -0.087 54.601 54.840 -0.252 0.000 0.807 21 L CB 0.488 42.431 42.059 -0.194 0.000 1.209 21 L HN 0.475 nan 8.230 nan 0.000 0.423 22 F N 5.561 125.258 119.950 -0.423 0.000 2.411 22 F HA 0.622 5.149 4.527 -0.001 0.000 0.352 22 F C 0.236 175.810 175.800 -0.377 0.000 1.123 22 F CA -0.668 57.016 58.000 -0.527 0.000 1.044 22 F CB 1.675 39.991 39.000 -1.140 0.000 1.135 22 F HN 0.421 nan 8.300 nan 0.000 0.461 23 V N 0.177 120.049 119.914 -0.071 0.000 3.046 23 V HA 0.558 4.677 4.120 -0.001 0.000 0.316 23 V C -0.478 175.651 176.094 0.058 0.000 1.104 23 V CA -1.493 60.816 62.300 0.014 0.000 1.006 23 V CB 1.784 33.626 31.823 0.032 0.000 1.058 23 V HN 0.696 nan 8.190 nan 0.000 0.440 24 K N 1.868 122.328 120.400 0.099 0.000 2.412 24 K HA 0.559 4.878 4.320 -0.001 0.000 0.281 24 K C 0.271 176.925 176.600 0.091 0.000 1.027 24 K CA 0.283 56.633 56.287 0.105 0.000 0.989 24 K CB 0.735 33.315 32.500 0.133 0.000 0.935 24 K HN 1.185 nan 8.250 nan 0.000 0.475 25 A N 3.542 126.408 122.820 0.077 0.000 2.386 25 A HA 0.412 4.731 4.320 -0.001 0.000 0.248 25 A C 0.531 178.161 177.584 0.076 0.000 1.082 25 A CA 0.031 52.109 52.037 0.069 0.000 0.789 25 A CB 0.647 19.680 19.000 0.056 0.000 1.025 25 A HN 0.918 nan 8.150 nan 0.000 0.490 26 G N -0.454 108.390 108.800 0.074 0.000 2.535 26 G HA2 0.367 4.326 3.960 -0.001 0.000 0.282 26 G HA3 0.367 4.326 3.960 -0.001 0.000 0.282 26 G C 1.263 176.202 174.900 0.065 0.000 1.350 26 G CA 0.430 45.576 45.100 0.076 0.000 1.039 26 G HN 1.425 nan 8.290 nan 0.000 0.509 27 S N -0.727 115.012 115.700 0.065 0.000 2.442 27 S HA -0.157 4.313 4.470 -0.001 0.000 0.236 27 S C 1.484 176.112 174.600 0.047 0.000 1.007 27 S CA 1.764 59.998 58.200 0.057 0.000 0.965 27 S CB -0.213 63.023 63.200 0.060 0.000 0.773 27 S HN 0.648 nan 8.310 nan 0.000 0.504 28 D N 0.469 120.896 120.400 0.045 0.000 2.328 28 D HA 0.226 4.865 4.640 -0.001 0.000 0.226 28 D C 1.441 177.762 176.300 0.036 0.000 1.066 28 D CA 0.547 54.569 54.000 0.038 0.000 0.861 28 D CB -0.785 40.036 40.800 0.035 0.000 0.912 28 D HN 0.551 nan 8.370 nan 0.000 0.521 29 G N 0.195 109.019 108.800 0.040 0.000 2.189 29 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.267 29 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.267 29 G C 0.913 175.835 174.900 0.036 0.000 0.975 29 G CA 0.732 45.855 45.100 0.038 0.000 0.644 29 G HN 0.457 nan 8.290 nan 0.000 0.537 30 E N -0.445 119.777 120.200 0.036 0.000 2.441 30 E HA 0.113 4.462 4.350 -0.001 0.000 0.207 30 E C 1.635 178.258 176.600 0.038 0.000 0.803 30 E CA 0.688 57.107 56.400 0.032 0.000 1.240 30 E CB -0.181 29.534 29.700 0.025 0.000 1.233 30 E HN 0.740 nan 8.360 nan 0.000 0.590 31 S N 1.532 117.260 115.700 0.045 0.000 2.596 31 S HA 0.216 4.685 4.470 -0.001 0.000 0.260 31 S C 0.763 175.405 174.600 0.069 0.000 1.336 31 S CA -0.464 57.770 58.200 0.056 0.000 0.993 31 S CB 0.504 63.739 63.200 0.057 0.000 0.923 31 S HN 0.093 nan 8.310 nan 0.000 0.567 32 I N 2.344 122.967 120.570 0.088 0.000 2.517 32 I HA 0.234 4.403 4.170 -0.001 0.000 0.285 32 I C 1.351 177.534 176.117 0.110 0.000 1.106 32 I CA -0.128 61.239 61.300 0.112 0.000 1.402 32 I CB -0.270 37.829 38.000 0.165 0.000 1.399 32 I HN 0.887 nan 8.210 nan 0.000 0.535 33 G N 5.798 114.664 108.800 0.111 0.000 2.543 33 G HA2 0.040 3.999 3.960 -0.001 0.000 0.290 33 G HA3 0.040 3.999 3.960 -0.001 0.000 0.290 33 G C -0.102 174.879 174.900 0.134 0.000 1.310 33 G CA -0.620 44.549 45.100 0.115 0.000 1.025 33 G HN 0.726 nan 8.290 nan 0.000 0.502 34 N N -1.166 117.622 118.700 0.146 0.000 2.452 34 N HA 0.198 4.937 4.740 -0.001 0.000 0.266 34 N C -1.240 174.367 175.510 0.162 0.000 1.175 34 N CA 0.175 53.329 53.050 0.173 0.000 0.945 34 N CB 0.635 39.254 38.487 0.220 0.000 1.063 34 N HN 0.431 nan 8.380 nan 0.000 0.472 35 C N 7.372 126.760 119.300 0.145 0.000 3.101 35 C HA 0.230 4.689 4.460 -0.001 0.000 0.401 35 C C -1.953 173.064 174.990 0.045 0.000 1.075 35 C CA -0.984 58.105 59.018 0.118 0.000 1.281 35 C CB 1.122 28.965 27.740 0.172 0.000 1.667 35 C HN 0.636 nan 8.230 nan 0.000 0.517 36 P HA 0.005 nan 4.420 nan 0.000 0.223 36 P C 1.274 178.437 177.300 -0.229 0.000 1.151 36 P CA 1.282 64.232 63.100 -0.249 0.000 0.787 36 P CB 0.036 31.422 31.700 -0.524 0.000 0.788 37 F N 0.656 120.629 119.950 0.038 0.000 2.187 37 F HA -0.032 4.494 4.527 -0.001 0.000 0.295 37 F C 2.677 178.524 175.800 0.078 0.000 1.091 37 F CA 1.012 59.040 58.000 0.046 0.000 1.308 37 F CB -1.545 37.483 39.000 0.046 0.000 1.030 37 F HN -0.126 nan 8.300 nan 0.000 0.487 38 S N -0.274 115.588 115.700 0.270 0.000 2.365 38 S HA -0.304 4.165 4.470 -0.001 0.000 0.225 38 S C 2.063 176.802 174.600 0.233 0.000 1.039 38 S CA 1.668 59.996 58.200 0.214 0.000 1.033 38 S CB -0.514 62.801 63.200 0.191 0.000 0.887 38 S HN 0.455 nan 8.310 nan 0.000 0.447 39 Q N 0.923 120.842 119.800 0.200 0.000 2.079 39 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 39 Q C 2.381 178.483 176.000 0.171 0.000 0.974 39 Q CA 1.143 57.062 55.803 0.194 0.000 0.840 39 Q CB -0.109 28.699 28.738 0.117 0.000 0.898 39 Q HN 0.425 nan 8.270 nan 0.000 0.430 40 R N 0.165 120.743 120.500 0.130 0.000 2.094 40 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 40 R C 2.228 178.603 176.300 0.124 0.000 1.137 40 R CA 1.779 57.942 56.100 0.105 0.000 0.943 40 R CB -0.399 29.967 30.300 0.110 0.000 0.850 40 R HN 0.349 nan 8.270 nan 0.000 0.433 41 L N -0.342 120.972 121.223 0.152 0.000 2.093 41 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 41 L C 2.500 179.443 176.870 0.122 0.000 1.085 41 L CA 1.240 56.147 54.840 0.110 0.000 0.755 41 L CB -0.550 41.565 42.059 0.093 0.000 0.904 41 L HN 0.272 nan 8.230 nan 0.000 0.435 42 F N 0.610 120.571 119.950 0.018 0.000 2.095 42 F HA -0.337 4.189 4.527 -0.001 0.000 0.298 42 F C 2.652 178.519 175.800 0.111 0.000 1.104 42 F CA 1.331 59.367 58.000 0.060 0.000 1.232 42 F CB 0.053 39.154 39.000 0.167 0.000 0.987 42 F HN 0.006 nan 8.300 nan 0.000 0.475 43 M N 0.102 119.854 119.600 0.254 0.000 2.108 43 M HA -0.258 4.222 4.480 -0.001 0.000 0.261 43 M C 2.071 178.440 176.300 0.114 0.000 1.066 43 M CA 1.698 57.067 55.300 0.114 0.000 1.107 43 M CB -0.547 32.056 32.600 0.004 0.000 1.356 43 M HN 0.225 nan 8.290 nan 0.000 0.406 44 I N 0.247 120.861 120.570 0.074 0.000 2.179 44 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 44 I C 2.281 178.405 176.117 0.010 0.000 1.088 44 I CA 1.333 62.651 61.300 0.030 0.000 1.357 44 I CB -0.360 37.647 38.000 0.012 0.000 1.051 44 I HN 0.259 nan 8.210 nan 0.000 0.409 45 L N -0.648 120.515 121.223 -0.100 0.000 2.083 45 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 45 L C 2.501 179.338 176.870 -0.054 0.000 1.083 45 L CA 1.199 55.834 54.840 -0.341 0.000 0.752 45 L CB -0.644 40.745 42.059 -1.118 0.000 0.899 45 L HN 0.507 nan 8.230 nan 0.000 0.433 46 W N 1.009 122.310 121.300 0.001 0.000 2.332 46 W HA -0.212 4.447 4.660 -0.001 0.000 0.321 46 W C 2.304 178.905 176.519 0.137 0.000 1.219 46 W CA 1.555 59.046 57.345 0.244 0.000 1.277 46 W CB -0.598 28.986 29.460 0.207 0.000 1.161 46 W HN 0.090 nan 8.180 nan 0.000 0.476 47 L N 0.804 122.254 121.223 0.379 0.000 2.079 47 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 47 L C 2.597 179.585 176.870 0.197 0.000 1.081 47 L CA 1.343 56.315 54.840 0.221 0.000 0.752 47 L CB -0.838 41.269 42.059 0.079 0.000 0.896 47 L HN -0.189 nan 8.230 nan 0.000 0.433 48 K N 0.104 120.603 120.400 0.164 0.000 2.211 48 K HA -0.045 4.274 4.320 -0.001 0.000 0.203 48 K C 1.459 178.231 176.600 0.287 0.000 1.050 48 K CA 1.019 57.410 56.287 0.172 0.000 0.945 48 K CB -0.446 32.071 32.500 0.029 0.000 0.732 48 K HN 0.451 nan 8.250 nan 0.000 0.451 49 G N 1.357 110.318 108.800 0.269 0.000 2.143 49 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 49 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 49 G C 0.125 175.185 174.900 0.266 0.000 0.991 49 G CA 0.438 45.688 45.100 0.250 0.000 0.689 49 G HN 0.253 nan 8.290 nan 0.000 0.522 50 V N 0.164 120.259 119.914 0.302 0.000 2.785 50 V HA 0.611 4.730 4.120 -0.001 0.000 0.300 50 V C 1.213 177.477 176.094 0.283 0.000 1.062 50 V CA -0.390 62.085 62.300 0.292 0.000 1.029 50 V CB 1.687 33.618 31.823 0.181 0.000 1.024 50 V HN 0.487 nan 8.190 nan 0.000 0.477 51 V N 7.257 127.272 119.914 0.169 0.000 2.655 51 V HA 0.247 4.366 4.120 -0.001 0.000 0.300 51 V C -0.027 176.188 176.094 0.203 0.000 1.044 51 V CA 0.694 63.044 62.300 0.082 0.000 1.095 51 V CB -0.068 31.755 31.823 -0.000 0.000 0.952 51 V HN 0.821 nan 8.190 nan 0.000 0.485 52 F N 1.942 121.836 119.950 -0.093 0.000 2.686 52 F HA 0.831 5.357 4.527 -0.002 0.000 0.311 52 F C -0.313 175.389 175.800 -0.163 0.000 1.128 52 F CA -0.900 57.028 58.000 -0.119 0.000 0.946 52 F CB 1.555 40.494 39.000 -0.102 0.000 1.336 52 F HN 0.423 nan 8.300 nan 0.000 0.457 53 S N 0.694 116.333 115.700 -0.102 0.000 2.664 53 S HA 0.903 5.372 4.470 -0.001 0.000 0.304 53 S C -1.424 173.039 174.600 -0.229 0.000 1.099 53 S CA -0.735 57.316 58.200 -0.248 0.000 1.003 53 S CB 1.885 64.958 63.200 -0.212 0.000 1.092 53 S HN 0.803 nan 8.310 nan 0.000 0.525 54 V N 1.516 121.238 119.914 -0.321 0.000 2.531 54 V HA 0.586 4.706 4.120 -0.001 0.000 0.301 54 V C -0.547 175.339 176.094 -0.347 0.000 1.034 54 V CA -0.432 61.646 62.300 -0.371 0.000 0.865 54 V CB 1.816 33.366 31.823 -0.456 0.000 0.995 54 V HN 1.074 nan 8.190 nan 0.000 0.424 55 T N 2.890 117.177 114.554 -0.446 0.000 2.812 55 T HA 0.476 4.825 4.350 -0.001 0.000 0.282 55 T C 0.142 174.737 174.700 -0.175 0.000 0.990 55 T CA -0.471 61.434 62.100 -0.325 0.000 0.960 55 T CB 1.452 70.031 68.868 -0.480 0.000 0.948 55 T HN 0.885 nan 8.240 nan 0.000 0.438 56 T N 0.325 114.838 114.554 -0.067 0.000 2.910 56 T HA 0.632 4.981 4.350 -0.001 0.000 0.293 56 T C -0.189 174.538 174.700 0.044 0.000 1.015 56 T CA -0.646 61.453 62.100 -0.001 0.000 1.094 56 T CB 0.737 69.615 68.868 0.017 0.000 0.968 56 T HN 0.292 nan 8.240 nan 0.000 0.521 57 V N 2.784 122.737 119.914 0.065 0.000 2.443 57 V HA 0.338 4.457 4.120 -0.001 0.000 0.293 57 V C -0.476 175.653 176.094 0.058 0.000 1.021 57 V CA -0.956 61.392 62.300 0.080 0.000 0.848 57 V CB 1.500 33.388 31.823 0.109 0.000 0.998 57 V HN 1.032 nan 8.190 nan 0.000 0.424 58 D N 4.407 124.835 120.400 0.047 0.000 2.365 58 D HA 0.276 4.915 4.640 -0.001 0.000 0.237 58 D C 1.044 177.359 176.300 0.025 0.000 1.190 58 D CA -0.179 53.844 54.000 0.039 0.000 0.867 58 D CB 1.289 42.110 40.800 0.036 0.000 1.050 58 D HN 0.457 nan 8.370 nan 0.000 0.491 59 L N 3.232 124.469 121.223 0.023 0.000 2.376 59 L HA -0.046 4.293 4.340 -0.001 0.000 0.219 59 L C 1.870 178.747 176.870 0.011 0.000 1.133 59 L CA 0.616 55.454 54.840 -0.004 0.000 0.816 59 L CB -0.286 41.782 42.059 0.016 0.000 0.933 59 L HN 0.297 nan 8.230 nan 0.000 0.449 60 K N 1.044 121.459 120.400 0.025 0.000 2.400 60 K HA 0.093 4.412 4.320 -0.001 0.000 0.194 60 K C 0.449 177.061 176.600 0.020 0.000 1.033 60 K CA 0.396 56.699 56.287 0.026 0.000 1.021 60 K CB 0.319 32.837 32.500 0.031 0.000 0.808 60 K HN 0.335 nan 8.250 nan 0.000 0.505 61 R N 1.506 122.017 120.500 0.017 0.000 2.583 61 R HA 0.152 4.491 4.340 -0.001 0.000 0.282 61 R C -0.931 175.377 176.300 0.013 0.000 1.288 61 R CA -0.322 55.788 56.100 0.015 0.000 1.415 61 R CB 0.710 31.021 30.300 0.019 0.000 1.331 61 R HN -0.066 nan 8.270 nan 0.000 0.719 62 K N 2.399 122.802 120.400 0.005 0.000 2.447 62 K HA 0.108 4.427 4.320 -0.001 0.000 0.281 62 K C -2.022 174.584 176.600 0.010 0.000 1.031 62 K CA -1.206 55.083 56.287 0.003 0.000 1.019 62 K CB 0.490 32.978 32.500 -0.021 0.000 0.918 62 K HN -0.081 nan 8.250 nan 0.000 0.476 63 P HA -0.029 nan 4.420 nan 0.000 0.264 63 P C -0.138 177.171 177.300 0.015 0.000 1.193 63 P CA 0.002 63.116 63.100 0.024 0.000 0.763 63 P CB 1.137 32.861 31.700 0.040 0.000 0.810 64 A N 4.199 127.025 122.820 0.010 0.000 1.958 64 A HA -0.264 4.055 4.320 -0.001 0.000 0.221 64 A C 1.835 179.421 177.584 0.003 0.000 1.178 64 A CA 2.220 54.259 52.037 0.003 0.000 0.642 64 A CB -1.087 17.915 19.000 0.003 0.000 0.816 64 A HN 0.678 nan 8.150 nan 0.000 0.453 65 D N 0.275 120.683 120.400 0.013 0.000 2.144 65 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 65 D C 1.813 178.122 176.300 0.015 0.000 0.978 65 D CA 1.275 55.285 54.000 0.017 0.000 0.833 65 D CB -0.750 40.069 40.800 0.030 0.000 0.961 65 D HN 0.501 nan 8.370 nan 0.000 0.470 66 L N -0.383 120.855 121.223 0.024 0.000 2.109 66 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 66 L C 2.762 179.610 176.870 -0.036 0.000 1.086 66 L CA 1.005 55.852 54.840 0.013 0.000 0.760 66 L CB -0.556 41.539 42.059 0.060 0.000 0.910 66 L HN 0.096 nan 8.230 nan 0.000 0.437 67 Q N 0.786 120.567 119.800 -0.032 0.000 2.170 67 Q HA -0.196 4.143 4.340 -0.001 0.000 0.203 67 Q C 1.860 177.822 176.000 -0.064 0.000 0.976 67 Q CA 1.695 57.464 55.803 -0.056 0.000 0.858 67 Q CB -0.069 28.646 28.738 -0.038 0.000 0.907 67 Q HN 0.365 nan 8.270 nan 0.000 0.433 68 N N -0.185 118.488 118.700 -0.044 0.000 2.106 68 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 68 N C 1.496 176.969 175.510 -0.062 0.000 1.029 68 N CA 1.168 54.192 53.050 -0.044 0.000 0.848 68 N CB -0.451 38.022 38.487 -0.024 0.000 1.007 68 N HN 0.299 nan 8.380 nan 0.000 0.423 69 L N 0.241 121.425 121.223 -0.065 0.000 2.012 69 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 69 L C 0.398 177.167 176.870 -0.168 0.000 1.073 69 L CA 1.476 56.263 54.840 -0.090 0.000 0.748 69 L CB -0.345 41.667 42.059 -0.078 0.000 0.891 69 L HN 0.103 nan 8.230 nan 0.000 0.431 70 A N -0.712 121.970 122.820 -0.231 0.000 3.266 70 A HA 0.563 4.882 4.320 -0.001 0.000 0.310 70 A C -2.579 174.833 177.584 -0.287 0.000 1.066 70 A CA -1.060 50.750 52.037 -0.378 0.000 0.839 70 A CB -0.253 18.267 19.000 -0.800 0.000 1.192 70 A HN 0.091 nan 8.150 nan 0.000 0.496 71 P HA 0.246 nan 4.420 nan 0.000 0.261 71 P C 1.209 178.436 177.300 -0.122 0.000 1.203 71 P CA 2.076 65.100 63.100 -0.128 0.000 0.767 71 P CB 0.658 32.302 31.700 -0.093 0.000 0.785 72 G N 2.350 111.095 108.800 -0.092 0.000 2.168 72 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.263 72 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.263 72 G C 0.274 175.167 174.900 -0.011 0.000 0.977 72 G CA 0.450 45.530 45.100 -0.034 0.000 0.659 72 G HN 0.756 nan 8.290 nan 0.000 0.533 73 T N -1.280 113.191 114.554 -0.138 0.000 2.780 73 T HA 0.562 4.911 4.350 -0.001 0.000 0.294 73 T C 0.046 174.728 174.700 -0.029 0.000 0.949 73 T CA -0.535 61.466 62.100 -0.166 0.000 1.074 73 T CB 1.522 70.054 68.868 -0.560 0.000 0.910 73 T HN 0.319 nan 8.240 nan 0.000 0.501 74 H N 3.832 122.907 119.070 0.009 0.000 2.525 74 H HA 0.425 4.980 4.556 -0.002 0.000 0.339 74 H C -1.929 173.553 175.328 0.258 0.000 1.109 74 H CA -1.431 54.687 56.048 0.117 0.000 1.352 74 H CB 0.682 30.488 29.762 0.073 0.000 1.461 74 H HN 0.536 nan 8.280 nan 0.000 0.533 75 P HA 0.075 nan 4.420 nan 0.000 0.270 75 P C -2.547 174.910 177.300 0.260 0.000 1.223 75 P CA -1.253 62.038 63.100 0.318 0.000 0.785 75 P CB 0.072 31.874 31.700 0.170 0.000 0.923 76 P HA 0.427 nan 4.420 nan 0.000 0.286 76 P C -1.069 176.377 177.300 0.243 0.000 1.261 76 P CA -0.224 62.970 63.100 0.157 0.000 0.821 76 P CB 0.714 32.502 31.700 0.147 0.000 1.013 77 F N 0.550 120.582 119.950 0.137 0.000 2.711 77 F HA 0.753 5.279 4.527 -0.001 0.000 0.313 77 F C -0.868 175.062 175.800 0.218 0.000 1.141 77 F CA -1.457 56.605 58.000 0.104 0.000 0.941 77 F CB 0.862 39.870 39.000 0.013 0.000 1.349 77 F HN 0.323 nan 8.300 nan 0.000 0.464 78 I N -0.542 120.242 120.570 0.356 0.000 3.206 78 I HA 0.905 5.074 4.170 -0.001 0.000 0.313 78 I C -0.780 175.591 176.117 0.423 0.000 1.103 78 I CA -1.014 60.492 61.300 0.343 0.000 0.985 78 I CB 2.461 40.602 38.000 0.234 0.000 1.240 78 I HN 0.832 nan 8.210 nan 0.000 0.464 79 T N -0.191 114.608 114.554 0.408 0.000 2.856 79 T HA 0.630 4.980 4.350 -0.001 0.000 0.283 79 T C -1.088 173.786 174.700 0.290 0.000 1.008 79 T CA -0.401 61.886 62.100 0.311 0.000 0.997 79 T CB 1.593 70.641 68.868 0.300 0.000 0.992 79 T HN 0.552 nan 8.240 nan 0.000 0.454 80 F N 3.308 123.320 119.950 0.102 0.000 2.499 80 F HA 0.396 4.922 4.527 -0.002 0.000 0.333 80 F C 0.206 176.060 175.800 0.091 0.000 1.138 80 F CA -0.668 57.399 58.000 0.112 0.000 0.945 80 F CB 0.928 40.012 39.000 0.141 0.000 1.181 80 F HN 0.753 nan 8.300 nan 0.000 0.435 81 N N 3.971 122.640 118.700 -0.053 0.000 2.707 81 N HA -0.270 4.469 4.740 -0.001 0.000 0.253 81 N C 0.373 175.931 175.510 0.080 0.000 0.998 81 N CA 1.469 54.527 53.050 0.013 0.000 0.751 81 N CB -1.116 37.407 38.487 0.060 0.000 0.920 81 N HN 0.787 nan 8.380 nan 0.000 0.539 82 S N -2.703 113.048 115.700 0.085 0.000 2.765 82 S HA -0.280 4.189 4.470 -0.001 0.000 0.266 82 S C 0.198 174.852 174.600 0.091 0.000 1.302 82 S CA 1.412 59.664 58.200 0.087 0.000 1.274 82 S CB -0.825 62.410 63.200 0.058 0.000 1.559 82 S HN 0.805 nan 8.310 nan 0.000 0.658 83 E N 1.718 121.985 120.200 0.112 0.000 2.200 83 E HA 0.482 4.831 4.350 -0.001 0.000 0.283 83 E C -0.170 176.475 176.600 0.075 0.000 1.015 83 E CA -0.536 55.908 56.400 0.073 0.000 0.819 83 E CB 0.989 30.728 29.700 0.065 0.000 1.081 83 E HN 0.183 nan 8.360 nan 0.000 0.397 84 V N 5.376 125.304 119.914 0.023 0.000 2.572 84 V HA 0.122 4.241 4.120 -0.001 0.000 0.291 84 V C 0.102 176.180 176.094 -0.026 0.000 1.039 84 V CA 0.269 62.577 62.300 0.014 0.000 1.055 84 V CB 0.692 32.452 31.823 -0.105 0.000 0.969 84 V HN 0.669 nan 8.190 nan 0.000 0.482 85 K N 3.217 123.631 120.400 0.024 0.000 2.397 85 K HA 0.659 4.978 4.320 -0.001 0.000 0.253 85 K C -0.307 176.309 176.600 0.028 0.000 0.932 85 K CA -0.613 55.644 56.287 -0.050 0.000 0.795 85 K CB 2.381 34.791 32.500 -0.150 0.000 1.159 85 K HN 0.849 nan 8.250 nan 0.000 0.424 86 T N -1.617 112.920 114.554 -0.027 0.000 2.888 86 T HA 0.408 4.757 4.350 -0.001 0.000 0.288 86 T C -0.651 174.036 174.700 -0.022 0.000 1.063 86 T CA -0.734 61.369 62.100 0.005 0.000 1.010 86 T CB 1.579 70.414 68.868 -0.056 0.000 1.214 86 T HN 0.699 nan 8.240 nan 0.000 0.533 87 D N -0.038 120.348 120.400 -0.023 0.000 4.874 87 D HA -0.162 4.477 4.640 -0.001 0.000 0.228 87 D C 0.771 177.040 176.300 -0.051 0.000 1.423 87 D CA 0.583 54.544 54.000 -0.066 0.000 1.130 87 D CB -0.209 40.549 40.800 -0.070 0.000 0.564 87 D HN 0.623 nan 8.370 nan 0.000 0.272 88 V N 4.911 124.770 119.914 -0.092 0.000 2.324 88 V HA -0.307 3.812 4.120 -0.001 0.000 0.250 88 V C 2.182 178.276 176.094 -0.000 0.000 1.060 88 V CA 2.601 64.881 62.300 -0.033 0.000 1.042 88 V CB -0.248 31.531 31.823 -0.072 0.000 0.650 88 V HN 0.612 nan 8.190 nan 0.000 0.450 89 N N -0.099 118.583 118.700 -0.030 0.000 2.188 89 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 89 N C 1.772 177.287 175.510 0.009 0.000 1.018 89 N CA 1.305 54.355 53.050 0.000 0.000 0.858 89 N CB -0.308 38.173 38.487 -0.011 0.000 0.989 89 N HN 0.486 nan 8.380 nan 0.000 0.426 90 K N 1.150 121.547 120.400 -0.005 0.000 2.103 90 K HA 0.082 4.401 4.320 -0.001 0.000 0.204 90 K C 2.204 178.824 176.600 0.034 0.000 1.052 90 K CA 0.312 56.600 56.287 0.003 0.000 0.945 90 K CB -0.339 32.143 32.500 -0.031 0.000 0.722 90 K HN 0.236 nan 8.250 nan 0.000 0.443 91 I N 1.325 121.913 120.570 0.030 0.000 2.179 91 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 91 I C 2.680 178.863 176.117 0.110 0.000 1.088 91 I CA 1.289 62.632 61.300 0.072 0.000 1.357 91 I CB -0.255 37.785 38.000 0.067 0.000 1.051 91 I HN 0.288 nan 8.210 nan 0.000 0.409 92 E N 1.352 121.595 120.200 0.071 0.000 2.058 92 E HA -0.289 4.060 4.350 -0.001 0.000 0.194 92 E C 2.010 178.636 176.600 0.043 0.000 0.997 92 E CA 1.761 58.193 56.400 0.054 0.000 0.801 92 E CB -0.028 29.700 29.700 0.046 0.000 0.746 92 E HN 0.499 nan 8.360 nan 0.000 0.450 93 E N -0.367 119.862 120.200 0.049 0.000 2.077 93 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 93 E C 1.885 178.510 176.600 0.040 0.000 0.989 93 E CA 1.213 57.634 56.400 0.035 0.000 0.800 93 E CB -0.278 29.443 29.700 0.036 0.000 0.746 93 E HN 0.316 nan 8.360 nan 0.000 0.452 94 F N 1.410 121.311 119.950 -0.082 0.000 2.102 94 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 94 F C 1.904 177.617 175.800 -0.146 0.000 1.105 94 F CA 1.299 59.220 58.000 -0.132 0.000 1.239 94 F CB -0.149 38.749 39.000 -0.170 0.000 0.991 94 F HN -0.089 nan 8.300 nan 0.000 0.474 95 L N 0.017 121.203 121.223 -0.063 0.000 2.046 95 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 95 L C 2.457 179.206 176.870 -0.201 0.000 1.077 95 L CA 1.851 56.598 54.840 -0.155 0.000 0.747 95 L CB -0.824 41.230 42.059 -0.009 0.000 0.896 95 L HN 0.190 nan 8.230 nan 0.000 0.432 96 E N 0.584 120.710 120.200 -0.123 0.000 2.077 96 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 96 E C 2.037 178.558 176.600 -0.132 0.000 0.989 96 E CA 1.542 57.883 56.400 -0.099 0.000 0.800 96 E CB -0.045 29.625 29.700 -0.050 0.000 0.746 96 E HN 0.401 nan 8.360 nan 0.000 0.452 97 E N -0.510 119.586 120.200 -0.173 0.000 2.047 97 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 97 E C 1.934 178.394 176.600 -0.233 0.000 0.987 97 E CA 1.559 57.852 56.400 -0.179 0.000 0.799 97 E CB 0.112 29.708 29.700 -0.174 0.000 0.752 97 E HN 0.251 nan 8.360 nan 0.000 0.449 98 V N 1.082 120.750 119.914 -0.409 0.000 2.535 98 V HA -0.068 4.052 4.120 -0.001 0.000 0.246 98 V C 1.434 177.376 176.094 -0.253 0.000 1.045 98 V CA 0.798 62.853 62.300 -0.408 0.000 1.058 98 V CB -0.013 31.331 31.823 -0.798 0.000 0.689 98 V HN 0.229 nan 8.190 nan 0.000 0.461 99 L N 2.154 123.185 121.223 -0.319 0.000 2.475 99 L HA 0.323 4.662 4.340 -0.001 0.000 0.253 99 L C -0.134 176.636 176.870 -0.166 0.000 1.137 99 L CA -0.356 54.184 54.840 -0.500 0.000 1.058 99 L CB 0.026 41.643 42.059 -0.736 0.000 1.382 99 L HN 0.465 nan 8.230 nan 0.000 0.416 100 C N -0.456 118.890 119.300 0.076 0.000 2.771 100 C HA 0.807 5.266 4.460 -0.001 0.000 0.333 100 C C -2.536 172.554 174.990 0.167 0.000 1.267 100 C CA -2.600 56.473 59.018 0.093 0.000 1.721 100 C CB 1.839 29.590 27.740 0.019 0.000 2.222 100 C HN 0.275 nan 8.230 nan 0.000 0.485 101 P HA 0.183 nan 4.420 nan 0.000 0.268 101 P C -1.575 175.756 177.300 0.052 0.000 1.208 101 P CA -0.404 62.738 63.100 0.070 0.000 0.777 101 P CB 0.186 31.912 31.700 0.043 0.000 0.875 102 P HA -0.024 nan 4.420 nan 0.000 0.227 102 P C 1.274 178.563 177.300 -0.019 0.000 1.161 102 P CA 1.080 64.186 63.100 0.010 0.000 0.788 102 P CB 0.295 31.993 31.700 -0.002 0.000 0.822 103 K N -0.888 119.481 120.400 -0.051 0.000 2.097 103 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 103 K C 0.131 176.525 176.600 -0.343 0.000 1.049 103 K CA 0.990 57.138 56.287 -0.232 0.000 0.933 103 K CB -0.129 32.154 32.500 -0.361 0.000 0.717 103 K HN 0.094 nan 8.250 nan 0.000 0.442 104 Y N -0.029 120.282 120.300 0.017 0.000 2.587 104 Y HA 0.345 4.894 4.550 -0.002 0.000 0.337 104 Y C -0.224 175.687 175.900 0.018 0.000 1.065 104 Y CA -1.231 56.882 58.100 0.023 0.000 1.126 104 Y CB 1.158 39.631 38.460 0.021 0.000 1.279 104 Y HN -0.207 nan 8.280 nan 0.000 0.489 105 L N 2.335 123.675 121.223 0.195 0.000 2.367 105 L HA 0.218 4.557 4.340 -0.001 0.000 0.275 105 L C 0.311 177.235 176.870 0.091 0.000 1.129 105 L CA -0.386 54.521 54.840 0.111 0.000 0.839 105 L CB 0.508 42.623 42.059 0.093 0.000 1.133 105 L HN 0.494 nan 8.230 nan 0.000 0.453 106 K N 3.768 124.204 120.400 0.059 0.000 2.436 106 K HA 0.096 4.415 4.320 -0.001 0.000 0.282 106 K C 0.502 177.115 176.600 0.022 0.000 1.044 106 K CA -0.053 56.253 56.287 0.031 0.000 1.028 106 K CB 0.498 33.009 32.500 0.019 0.000 0.919 106 K HN 0.644 nan 8.250 nan 0.000 0.474 107 L N 2.653 123.883 121.223 0.012 0.000 2.640 107 L HA 0.098 4.437 4.340 -0.001 0.000 0.230 107 L C 0.264 177.133 176.870 -0.001 0.000 1.123 107 L CA -0.247 54.596 54.840 0.004 0.000 0.900 107 L CB 0.528 42.588 42.059 0.001 0.000 1.146 107 L HN 0.498 nan 8.230 nan 0.000 0.484 108 S N 1.339 117.037 115.700 -0.004 0.000 2.549 108 S HA 0.158 4.627 4.470 -0.001 0.000 0.286 108 S C -2.082 172.515 174.600 -0.004 0.000 1.314 108 S CA -0.841 57.355 58.200 -0.005 0.000 1.062 108 S CB 0.379 63.572 63.200 -0.011 0.000 0.865 108 S HN -0.016 nan 8.310 nan 0.000 0.498 109 P HA 0.145 nan 4.420 nan 0.000 0.269 109 P C 0.286 177.562 177.300 -0.039 0.000 1.215 109 P CA -0.234 62.874 63.100 0.013 0.000 0.780 109 P CB 0.524 32.252 31.700 0.047 0.000 0.898 110 K N 0.323 120.656 120.400 -0.113 0.000 2.243 110 K HA -0.028 4.291 4.320 -0.001 0.000 0.201 110 K C 0.055 176.423 176.600 -0.387 0.000 1.051 110 K CA 0.874 56.983 56.287 -0.297 0.000 0.970 110 K CB -0.169 32.047 32.500 -0.472 0.000 0.755 110 K HN 0.633 nan 8.250 nan 0.000 0.465 111 H N -0.042 119.055 119.070 0.045 0.000 2.551 111 H HA 0.123 4.678 4.556 -0.001 0.000 0.321 111 H C -2.052 173.302 175.328 0.043 0.000 1.028 111 H CA -2.236 53.846 56.048 0.056 0.000 1.215 111 H CB 1.500 31.320 29.762 0.096 0.000 1.414 111 H HN -0.112 nan 8.280 nan 0.000 0.480 112 P HA -0.152 nan 4.420 nan 0.000 0.220 112 P C 0.975 178.289 177.300 0.023 0.000 1.148 112 P CA 0.906 64.035 63.100 0.048 0.000 0.803 112 P CB 0.500 32.218 31.700 0.030 0.000 0.782 113 E N -0.415 119.810 120.200 0.042 0.000 2.268 113 E HA -0.074 4.275 4.350 -0.001 0.000 0.195 113 E C 1.861 178.304 176.600 -0.262 0.000 0.995 113 E CA 0.812 57.158 56.400 -0.091 0.000 0.836 113 E CB -0.853 28.825 29.700 -0.036 0.000 0.763 113 E HN 0.271 nan 8.360 nan 0.000 0.491 114 S N 1.286 116.958 115.700 -0.047 0.000 2.419 114 S HA -0.103 4.366 4.470 -0.001 0.000 0.233 114 S C 1.622 176.167 174.600 -0.092 0.000 1.016 114 S CA 0.934 59.108 58.200 -0.044 0.000 0.974 114 S CB -0.244 63.044 63.200 0.148 0.000 0.786 114 S HN 0.390 nan 8.310 nan 0.000 0.492 115 N N 0.456 119.119 118.700 -0.061 0.000 2.409 115 N HA -0.049 4.690 4.740 -0.001 0.000 0.179 115 N C 1.663 177.131 175.510 -0.070 0.000 1.032 115 N CA 1.401 54.423 53.050 -0.047 0.000 0.898 115 N CB 0.066 38.540 38.487 -0.021 0.000 0.971 115 N HN 0.529 nan 8.380 nan 0.000 0.441 116 T N -2.823 111.660 114.554 -0.119 0.000 2.990 116 T HA 0.350 4.699 4.350 -0.001 0.000 0.249 116 T C 0.824 175.425 174.700 -0.165 0.000 1.039 116 T CA -0.409 61.623 62.100 -0.115 0.000 1.036 116 T CB 0.026 68.833 68.868 -0.102 0.000 0.994 116 T HN 0.075 nan 8.240 nan 0.000 0.489 117 A N 1.189 123.832 122.820 -0.295 0.000 2.566 117 A HA 0.479 4.798 4.320 -0.001 0.000 0.245 117 A C 1.794 179.282 177.584 -0.159 0.000 1.056 117 A CA 0.450 52.283 52.037 -0.341 0.000 0.757 117 A CB -1.291 17.341 19.000 -0.613 0.000 0.979 117 A HN 1.575 nan 8.150 nan 0.000 0.508 118 G N 1.917 110.656 108.800 -0.102 0.000 2.189 118 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.267 118 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.267 118 G C 0.773 175.670 174.900 -0.004 0.000 0.975 118 G CA 0.688 45.765 45.100 -0.038 0.000 0.644 118 G HN 0.634 nan 8.290 nan 0.000 0.537 119 M N 1.183 120.773 119.600 -0.017 0.000 2.557 119 M HA 0.054 4.534 4.480 -0.001 0.000 0.259 119 M C 1.965 178.296 176.300 0.051 0.000 1.086 119 M CA 1.773 57.083 55.300 0.016 0.000 1.096 119 M CB -0.542 32.057 32.600 -0.001 0.000 1.424 119 M HN 0.524 nan 8.290 nan 0.000 0.488 120 D N -0.454 119.969 120.400 0.038 0.000 2.349 120 D HA -0.008 4.631 4.640 -0.001 0.000 0.215 120 D C 1.798 178.143 176.300 0.075 0.000 1.016 120 D CA 0.307 54.339 54.000 0.053 0.000 0.870 120 D CB -0.577 40.237 40.800 0.024 0.000 0.917 120 D HN 0.325 nan 8.370 nan 0.000 0.524 121 I N -0.354 120.266 120.570 0.083 0.000 2.252 121 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 121 I C 2.080 178.280 176.117 0.140 0.000 1.102 121 I CA 0.802 62.150 61.300 0.081 0.000 1.385 121 I CB -0.299 37.737 38.000 0.060 0.000 1.064 121 I HN -0.129 nan 8.210 nan 0.000 0.414 122 F N 1.574 121.566 119.950 0.070 0.000 2.161 122 F HA -0.244 4.282 4.527 -0.001 0.000 0.300 122 F C 2.484 178.412 175.800 0.214 0.000 1.089 122 F CA 1.504 59.598 58.000 0.157 0.000 1.282 122 F CB -0.241 38.824 39.000 0.109 0.000 1.010 122 F HN 0.002 nan 8.300 nan 0.000 0.485 123 A N -0.250 122.709 122.820 0.231 0.000 1.929 123 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 123 A C 2.257 179.862 177.584 0.035 0.000 1.176 123 A CA 1.186 53.301 52.037 0.130 0.000 0.628 123 A CB -0.412 18.661 19.000 0.122 0.000 0.816 123 A HN 0.181 nan 8.150 nan 0.000 0.444 124 K N -0.696 119.724 120.400 0.033 0.000 2.057 124 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 124 K C 1.720 178.302 176.600 -0.030 0.000 1.049 124 K CA 1.395 57.674 56.287 -0.013 0.000 0.931 124 K CB -0.820 31.663 32.500 -0.030 0.000 0.714 124 K HN 0.579 nan 8.250 nan 0.000 0.440 125 F N 2.434 122.270 119.950 -0.189 0.000 2.095 125 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 125 F C 2.165 177.854 175.800 -0.186 0.000 1.104 125 F CA 1.606 59.470 58.000 -0.228 0.000 1.232 125 F CB -0.514 38.244 39.000 -0.404 0.000 0.987 125 F HN -0.090 nan 8.300 nan 0.000 0.475 126 S N 0.819 116.181 115.700 -0.563 0.000 2.359 126 S HA -0.201 4.268 4.470 -0.001 0.000 0.224 126 S C 2.362 176.755 174.600 -0.346 0.000 1.035 126 S CA 1.302 59.156 58.200 -0.576 0.000 1.018 126 S CB -1.080 61.998 63.200 -0.205 0.000 0.876 126 S HN 0.608 nan 8.310 nan 0.000 0.448 127 A N 0.718 123.432 122.820 -0.178 0.000 1.883 127 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 127 A C 1.975 179.508 177.584 -0.085 0.000 1.186 127 A CA 1.845 53.821 52.037 -0.101 0.000 0.624 127 A CB -1.090 17.884 19.000 -0.044 0.000 0.822 127 A HN 0.574 nan 8.150 nan 0.000 0.444 128 Y N 1.430 121.586 120.300 -0.240 0.000 2.128 128 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 128 Y C 1.978 177.729 175.900 -0.247 0.000 1.154 128 Y CA 2.037 60.004 58.100 -0.223 0.000 1.149 128 Y CB -0.454 37.859 38.460 -0.245 0.000 0.976 128 Y HN 0.423 nan 8.280 nan 0.000 0.505 129 I N -1.958 118.356 120.570 -0.427 0.000 2.876 129 I HA 0.012 4.181 4.170 -0.001 0.000 0.264 129 I C 1.791 177.697 176.117 -0.351 0.000 1.204 129 I CA 1.213 62.209 61.300 -0.506 0.000 1.485 129 I CB -0.386 37.264 38.000 -0.584 0.000 1.103 129 I HN -0.078 nan 8.210 nan 0.000 0.446 130 K N 1.067 121.299 120.400 -0.280 0.000 2.361 130 K HA 0.059 4.378 4.320 -0.001 0.000 0.196 130 K C 0.561 177.075 176.600 -0.144 0.000 1.039 130 K CA 0.042 56.216 56.287 -0.189 0.000 1.001 130 K CB -0.282 32.128 32.500 -0.150 0.000 0.795 130 K HN 0.349 nan 8.250 nan 0.000 0.495 131 N N 0.958 119.574 118.700 -0.140 0.000 2.454 131 N HA -0.066 4.673 4.740 -0.001 0.000 0.260 131 N C 0.365 175.816 175.510 -0.098 0.000 1.218 131 N CA 0.167 53.160 53.050 -0.096 0.000 0.904 131 N CB 0.854 39.301 38.487 -0.068 0.000 1.065 131 N HN 0.001 nan 8.380 nan 0.000 0.462 132 S N 2.453 118.113 115.700 -0.068 0.000 2.559 132 S HA 0.279 4.748 4.470 -0.001 0.000 0.226 132 S C 0.085 174.664 174.600 -0.036 0.000 1.000 132 S CA -0.559 57.607 58.200 -0.057 0.000 0.948 132 S CB 0.178 63.348 63.200 -0.051 0.000 0.870 132 S HN 0.427 nan 8.310 nan 0.000 0.497 133 R N 2.450 122.932 120.500 -0.029 0.000 2.216 133 R HA 0.321 4.660 4.340 -0.001 0.000 0.332 133 R C -2.192 174.103 176.300 -0.008 0.000 1.056 133 R CA -2.161 53.930 56.100 -0.015 0.000 0.901 133 R CB 0.372 30.666 30.300 -0.009 0.000 1.039 133 R HN 0.154 nan 8.270 nan 0.000 0.456 134 P HA -0.135 nan 4.420 nan 0.000 0.218 134 P C 0.425 177.735 177.300 0.017 0.000 1.148 134 P CA 1.164 64.268 63.100 0.007 0.000 0.822 134 P CB 0.446 32.151 31.700 0.008 0.000 0.784 135 E N -0.236 119.972 120.200 0.013 0.000 2.204 135 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 135 E C 2.033 178.645 176.600 0.021 0.000 0.989 135 E CA 1.312 57.722 56.400 0.017 0.000 0.824 135 E CB -0.873 28.834 29.700 0.011 0.000 0.756 135 E HN 0.215 nan 8.360 nan 0.000 0.477 136 A N 0.719 123.551 122.820 0.019 0.000 2.178 136 A HA -0.045 4.274 4.320 -0.001 0.000 0.211 136 A C 1.884 179.496 177.584 0.048 0.000 1.157 136 A CA 0.482 52.534 52.037 0.025 0.000 0.780 136 A CB -0.436 18.573 19.000 0.014 0.000 0.828 136 A HN 0.220 nan 8.150 nan 0.000 0.476 137 N N 0.331 119.065 118.700 0.057 0.000 2.061 137 N HA -0.254 4.485 4.740 -0.001 0.000 0.193 137 N C 1.723 177.320 175.510 0.146 0.000 1.030 137 N CA 1.924 55.040 53.050 0.110 0.000 0.856 137 N CB -0.061 38.480 38.487 0.090 0.000 1.023 137 N HN 0.487 nan 8.380 nan 0.000 0.424 138 E N 0.662 120.920 120.200 0.097 0.000 2.106 138 E HA -0.024 4.325 4.350 -0.001 0.000 0.192 138 E C 1.813 178.444 176.600 0.051 0.000 0.984 138 E CA 1.362 57.812 56.400 0.082 0.000 0.806 138 E CB -0.431 29.306 29.700 0.061 0.000 0.750 138 E HN 0.437 nan 8.360 nan 0.000 0.458 139 A N 0.340 123.184 122.820 0.041 0.000 1.902 139 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 139 A C 2.279 179.866 177.584 0.005 0.000 1.181 139 A CA 1.416 53.465 52.037 0.020 0.000 0.623 139 A CB -0.659 18.352 19.000 0.019 0.000 0.818 139 A HN 0.341 nan 8.150 nan 0.000 0.443 140 L N -1.133 120.109 121.223 0.032 0.000 2.109 140 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 140 L C 2.619 179.407 176.870 -0.137 0.000 1.086 140 L CA 1.500 56.351 54.840 0.019 0.000 0.760 140 L CB -0.427 41.708 42.059 0.128 0.000 0.910 140 L HN 0.558 nan 8.230 nan 0.000 0.437 141 E N 0.115 120.226 120.200 -0.148 0.000 2.077 141 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 141 E C 2.347 178.805 176.600 -0.237 0.000 0.989 141 E CA 0.813 56.940 56.400 -0.454 0.000 0.800 141 E CB 0.224 29.854 29.700 -0.117 0.000 0.746 141 E HN 0.242 nan 8.360 nan 0.000 0.452 142 R N -0.206 120.243 120.500 -0.084 0.000 2.096 142 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 142 R C 2.330 178.596 176.300 -0.057 0.000 1.127 142 R CA 1.219 57.296 56.100 -0.038 0.000 0.968 142 R CB -1.216 29.081 30.300 -0.006 0.000 0.861 142 R HN 0.321 nan 8.270 nan 0.000 0.440 143 G N 1.194 109.947 108.800 -0.077 0.000 2.402 143 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 143 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 143 G C 1.468 176.315 174.900 -0.088 0.000 1.162 143 G CA 0.419 45.481 45.100 -0.063 0.000 0.777 143 G HN 0.251 nan 8.290 nan 0.000 0.539 144 L N 0.557 121.672 121.223 -0.179 0.000 2.012 144 L HA 0.048 4.387 4.340 -0.001 0.000 0.210 144 L C 2.694 179.503 176.870 -0.103 0.000 1.073 144 L CA 1.495 56.207 54.840 -0.213 0.000 0.748 144 L CB -0.611 41.143 42.059 -0.508 0.000 0.891 144 L HN 0.210 nan 8.230 nan 0.000 0.431 145 L N -0.494 120.694 121.223 -0.059 0.000 2.046 145 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 145 L C 2.666 179.553 176.870 0.028 0.000 1.077 145 L CA 1.763 56.638 54.840 0.057 0.000 0.747 145 L CB -0.582 41.533 42.059 0.094 0.000 0.896 145 L HN 0.342 nan 8.230 nan 0.000 0.432 146 K N -0.149 120.252 120.400 0.003 0.000 2.063 146 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 146 K C 2.131 178.733 176.600 0.003 0.000 1.048 146 K CA 2.032 58.321 56.287 0.004 0.000 0.928 146 K CB -0.095 32.403 32.500 -0.003 0.000 0.713 146 K HN 0.453 nan 8.250 nan 0.000 0.442 147 T N -0.715 113.836 114.554 -0.004 0.000 2.857 147 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 147 T C 1.997 176.699 174.700 0.004 0.000 1.048 147 T CA 1.017 63.117 62.100 -0.001 0.000 1.139 147 T CB -0.395 68.472 68.868 -0.001 0.000 0.874 147 T HN 0.168 nan 8.240 nan 0.000 0.455 148 L N 0.915 122.145 121.223 0.012 0.000 2.042 148 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 148 L C 3.246 180.124 176.870 0.015 0.000 1.076 148 L CA 1.821 56.671 54.840 0.017 0.000 0.749 148 L CB -0.719 41.371 42.059 0.050 0.000 0.893 148 L HN 0.380 nan 8.230 nan 0.000 0.432 149 Q N 0.398 120.212 119.800 0.023 0.000 2.096 149 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 149 Q C 2.207 178.218 176.000 0.018 0.000 0.982 149 Q CA 1.652 57.468 55.803 0.022 0.000 0.850 149 Q CB 0.090 28.841 28.738 0.023 0.000 0.901 149 Q HN 0.427 nan 8.270 nan 0.000 0.422 150 K N 0.094 120.502 120.400 0.014 0.000 2.057 150 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 150 K C 2.176 178.792 176.600 0.026 0.000 1.049 150 K CA 1.192 57.488 56.287 0.016 0.000 0.931 150 K CB -0.252 32.249 32.500 0.002 0.000 0.714 150 K HN 0.202 nan 8.250 nan 0.000 0.440 151 L N 1.882 123.111 121.223 0.010 0.000 2.046 151 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 151 L C 1.826 178.708 176.870 0.021 0.000 1.077 151 L CA 1.993 56.838 54.840 0.009 0.000 0.747 151 L CB -0.624 41.422 42.059 -0.021 0.000 0.896 151 L HN 0.122 nan 8.230 nan 0.000 0.432 152 D N -0.617 119.786 120.400 0.005 0.000 2.104 152 D HA -0.245 4.395 4.640 -0.001 0.000 0.194 152 D C 2.001 178.301 176.300 0.000 0.000 0.994 152 D CA 1.787 55.785 54.000 -0.002 0.000 0.830 152 D CB -0.024 40.782 40.800 0.009 0.000 0.959 152 D HN 0.568 nan 8.370 nan 0.000 0.452 153 E N -1.250 118.961 120.200 0.018 0.000 2.110 153 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 153 E C 1.857 178.464 176.600 0.012 0.000 0.988 153 E CA 0.775 57.183 56.400 0.013 0.000 0.804 153 E CB -0.265 29.450 29.700 0.025 0.000 0.745 153 E HN 0.460 nan 8.360 nan 0.000 0.458 154 Y N 1.221 121.476 120.300 -0.075 0.000 2.181 154 Y HA -0.175 4.374 4.550 -0.002 0.000 0.288 154 Y C 1.908 177.736 175.900 -0.119 0.000 1.146 154 Y CA 1.314 59.357 58.100 -0.095 0.000 1.164 154 Y CB -0.110 38.289 38.460 -0.102 0.000 0.982 154 Y HN -0.046 nan 8.280 nan 0.000 0.515 155 L N 0.004 121.144 121.223 -0.139 0.000 2.201 155 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 155 L C 1.478 178.227 176.870 -0.202 0.000 1.105 155 L CA 1.097 55.802 54.840 -0.224 0.000 0.775 155 L CB -0.375 41.584 42.059 -0.167 0.000 0.913 155 L HN 0.228 nan 8.230 nan 0.000 0.440 156 N N -1.274 117.339 118.700 -0.145 0.000 2.299 156 N HA 0.048 4.787 4.740 -0.001 0.000 0.187 156 N C 0.198 175.631 175.510 -0.129 0.000 1.099 156 N CA 0.153 53.138 53.050 -0.109 0.000 0.867 156 N CB 0.489 38.942 38.487 -0.057 0.000 0.974 156 N HN 0.038 nan 8.380 nan 0.000 0.477 157 S N 1.847 117.439 115.700 -0.180 0.000 2.554 157 S HA 0.404 4.873 4.470 -0.001 0.000 0.278 157 S C -2.385 172.076 174.600 -0.232 0.000 1.242 157 S CA -0.976 57.119 58.200 -0.175 0.000 1.051 157 S CB 1.606 64.713 63.200 -0.155 0.000 0.986 157 S HN 0.036 nan 8.310 nan 0.000 0.502 158 P HA 0.092 nan 4.420 nan 0.000 0.266 158 P C -0.151 177.014 177.300 -0.226 0.000 1.195 158 P CA -0.044 62.954 63.100 -0.169 0.000 0.768 158 P CB 0.368 32.002 31.700 -0.110 0.000 0.838 175 T N 0.438 114.944 114.554 -0.079 0.000 3.132 175 T HA 0.293 4.642 4.350 -0.001 0.000 0.274 175 T C 0.623 175.270 174.700 -0.088 0.000 1.011 175 T CA -0.414 61.643 62.100 -0.070 0.000 0.899 175 T CB -0.351 68.485 68.868 -0.053 0.000 1.089 175 T HN 0.800 nan 8.240 nan 0.000 0.543 176 R N 1.088 121.526 120.500 -0.103 0.000 2.738 176 R HA 0.368 4.707 4.340 -0.001 0.000 0.268 176 R C 0.590 176.786 176.300 -0.173 0.000 1.062 176 R CA -0.482 55.550 56.100 -0.114 0.000 1.158 176 R CB 0.809 31.050 30.300 -0.098 0.000 1.046 176 R HN 0.039 nan 8.270 nan 0.000 0.493 177 K N 0.237 120.471 120.400 -0.277 0.000 2.137 177 K HA 0.089 4.408 4.320 -0.001 0.000 0.202 177 K C -0.131 176.047 176.600 -0.703 0.000 1.052 177 K CA 0.949 56.865 56.287 -0.619 0.000 0.961 177 K CB 0.065 31.960 32.500 -1.007 0.000 0.741 177 K HN 0.338 nan 8.250 nan 0.000 0.452 178 F N -1.143 118.857 119.950 0.084 0.000 2.764 178 F HA 0.241 4.767 4.527 -0.001 0.000 0.347 178 F C 1.219 176.999 175.800 -0.034 0.000 1.151 178 F CA -1.040 57.049 58.000 0.149 0.000 1.021 178 F CB 0.241 39.325 39.000 0.140 0.000 1.438 178 F HN -0.356 nan 8.300 nan 0.000 0.516 179 L N 0.084 121.404 121.223 0.161 0.000 2.046 179 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 179 L C 1.215 178.165 176.870 0.133 0.000 1.077 179 L CA 1.871 56.728 54.840 0.029 0.000 0.747 179 L CB -0.222 41.867 42.059 0.050 0.000 0.896 179 L HN 0.622 nan 8.230 nan 0.000 0.432 180 D N -1.468 119.036 120.400 0.173 0.000 2.369 180 D HA 0.254 4.893 4.640 -0.001 0.000 0.211 180 D C 0.576 176.992 176.300 0.193 0.000 1.077 180 D CA 0.734 54.863 54.000 0.215 0.000 0.842 180 D CB 0.660 41.581 40.800 0.201 0.000 0.947 180 D HN 0.321 nan 8.370 nan 0.000 0.509 181 G N -0.293 108.589 108.800 0.136 0.000 2.288 181 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.227 181 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.227 181 G C -0.257 174.731 174.900 0.147 0.000 1.339 181 G CA -0.462 44.705 45.100 0.113 0.000 1.057 181 G HN 0.017 nan 8.290 nan 0.000 0.470 182 N N 0.954 119.738 118.700 0.141 0.000 2.280 182 N HA 0.207 4.946 4.740 -0.001 0.000 0.192 182 N C -0.213 175.506 175.510 0.347 0.000 1.109 182 N CA 0.637 53.782 53.050 0.158 0.000 0.855 182 N CB 0.877 39.402 38.487 0.064 0.000 0.974 182 N HN 0.457 nan 8.380 nan 0.000 0.482 183 E N 0.108 120.496 120.200 0.314 0.000 2.207 183 E HA 0.361 4.710 4.350 -0.001 0.000 0.270 183 E C -0.034 176.608 176.600 0.071 0.000 0.927 183 E CA -0.382 56.146 56.400 0.214 0.000 0.799 183 E CB 1.771 31.531 29.700 0.100 0.000 1.172 183 E HN 0.006 nan 8.360 nan 0.000 0.404 184 M N 1.764 121.198 119.600 -0.277 0.000 2.238 184 M HA 0.225 4.704 4.480 -0.001 0.000 0.347 184 M C 0.240 176.434 176.300 -0.178 0.000 1.173 184 M CA 0.173 55.182 55.300 -0.486 0.000 1.147 184 M CB 0.396 32.602 32.600 -0.657 0.000 1.547 184 M HN 0.646 nan 8.290 nan 0.000 0.455 185 T N -1.008 113.471 114.554 -0.124 0.000 2.858 185 T HA 0.511 4.860 4.350 -0.001 0.000 0.285 185 T C 0.958 175.631 174.700 -0.045 0.000 1.052 185 T CA -1.095 60.978 62.100 -0.045 0.000 1.009 185 T CB 0.920 69.792 68.868 0.008 0.000 1.241 185 T HN 0.632 nan 8.240 nan 0.000 0.542 186 L N 0.460 121.672 121.223 -0.018 0.000 2.081 186 L HA -0.086 4.253 4.340 -0.001 0.000 0.212 186 L C 3.198 180.064 176.870 -0.007 0.000 1.080 186 L CA 1.817 56.651 54.840 -0.010 0.000 0.754 186 L CB -1.032 41.027 42.059 0.000 0.000 0.893 186 L HN 0.940 nan 8.230 nan 0.000 0.433 187 A N -0.086 122.735 122.820 0.002 0.000 1.933 187 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 187 A C 1.949 179.540 177.584 0.013 0.000 1.175 187 A CA 1.934 53.976 52.037 0.008 0.000 0.628 187 A CB -0.452 18.558 19.000 0.017 0.000 0.814 187 A HN 0.417 nan 8.150 nan 0.000 0.444 188 D N -0.312 120.091 120.400 0.005 0.000 2.117 188 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 188 D C 2.024 178.269 176.300 -0.092 0.000 0.982 188 D CA 1.506 55.499 54.000 -0.012 0.000 0.828 188 D CB -0.538 40.201 40.800 -0.101 0.000 0.967 188 D HN 0.458 nan 8.370 nan 0.000 0.464 189 C N 1.223 120.475 119.300 -0.080 0.000 2.422 189 C HA -0.083 4.377 4.460 -0.001 0.000 0.279 189 C C 2.436 177.412 174.990 -0.024 0.000 1.305 189 C CA 0.262 59.247 59.018 -0.055 0.000 1.757 189 C CB -1.069 26.655 27.740 -0.025 0.000 1.962 189 C HN 0.384 nan 8.230 nan 0.000 0.499 190 N N 0.713 119.404 118.700 -0.015 0.000 2.197 190 N HA -0.055 4.684 4.740 -0.001 0.000 0.184 190 N C 1.648 177.135 175.510 -0.039 0.000 1.030 190 N CA 1.123 54.167 53.050 -0.010 0.000 0.851 190 N CB -0.413 38.080 38.487 0.009 0.000 1.003 190 N HN 0.346 nan 8.380 nan 0.000 0.430 191 L N 1.553 122.763 121.223 -0.022 0.000 2.005 191 L HA 0.052 4.391 4.340 -0.001 0.000 0.207 191 L C 2.380 179.225 176.870 -0.042 0.000 1.072 191 L CA 1.254 56.088 54.840 -0.009 0.000 0.744 191 L CB -0.993 41.096 42.059 0.050 0.000 0.895 191 L HN 0.169 nan 8.230 nan 0.000 0.433 192 L N -0.356 120.790 121.223 -0.130 0.000 2.013 192 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 192 L C -0.163 176.684 176.870 -0.039 0.000 1.073 192 L CA 1.679 56.319 54.840 -0.333 0.000 0.753 192 L CB -1.915 39.626 42.059 -0.863 0.000 0.890 192 L HN 0.265 nan 8.230 nan 0.000 0.432 193 P HA -0.170 nan 4.420 nan 0.000 0.216 193 P C 1.288 178.641 177.300 0.088 0.000 1.150 193 P CA 1.398 64.589 63.100 0.151 0.000 0.837 193 P CB 0.064 31.791 31.700 0.046 0.000 0.786 194 K N -1.002 119.383 120.400 -0.026 0.000 2.031 194 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 194 K C 1.940 178.603 176.600 0.105 0.000 1.049 194 K CA 0.904 57.172 56.287 -0.031 0.000 0.939 194 K CB -0.920 31.499 32.500 -0.135 0.000 0.717 194 K HN 0.022 nan 8.250 nan 0.000 0.438 195 L N 0.861 122.118 121.223 0.056 0.000 2.131 195 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 195 L C 2.243 179.137 176.870 0.039 0.000 1.092 195 L CA 1.877 56.727 54.840 0.016 0.000 0.759 195 L CB -0.579 41.475 42.059 -0.010 0.000 0.903 195 L HN 0.240 nan 8.230 nan 0.000 0.435 196 H N -0.692 118.411 119.070 0.055 0.000 2.321 196 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 196 H C 2.148 177.512 175.328 0.060 0.000 1.087 196 H CA 2.326 58.468 56.048 0.157 0.000 1.319 196 H CB -0.145 29.814 29.762 0.328 0.000 1.379 196 H HN 0.398 nan 8.280 nan 0.000 0.501 197 I N -0.675 119.875 120.570 -0.035 0.000 2.163 197 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 197 I C 2.330 178.184 176.117 -0.437 0.000 1.085 197 I CA 1.216 62.428 61.300 -0.146 0.000 1.347 197 I CB -0.283 37.774 38.000 0.095 0.000 1.044 197 I HN 0.162 nan 8.210 nan 0.000 0.408 198 V N 0.986 120.549 119.914 -0.584 0.000 2.287 198 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 198 V C 2.534 178.403 176.094 -0.376 0.000 1.053 198 V CA 2.123 63.827 62.300 -0.993 0.000 1.027 198 V CB -0.715 30.713 31.823 -0.657 0.000 0.646 198 V HN 0.435 nan 8.190 nan 0.000 0.447 199 K N -0.147 120.144 120.400 -0.181 0.000 2.026 199 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 199 K C 2.077 178.668 176.600 -0.014 0.000 1.048 199 K CA 1.882 58.159 56.287 -0.016 0.000 0.929 199 K CB -0.201 32.319 32.500 0.033 0.000 0.713 199 K HN 0.320 nan 8.250 nan 0.000 0.439 200 V N 0.727 120.554 119.914 -0.145 0.000 2.307 200 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 200 V C 2.358 178.438 176.094 -0.024 0.000 1.045 200 V CA 1.498 63.729 62.300 -0.114 0.000 1.024 200 V CB -0.079 31.606 31.823 -0.231 0.000 0.651 200 V HN 0.171 nan 8.190 nan 0.000 0.449 201 V N 0.228 120.124 119.914 -0.030 0.000 2.323 201 V HA -0.163 3.956 4.120 -0.001 0.000 0.244 201 V C 2.707 178.962 176.094 0.268 0.000 1.041 201 V CA 1.797 64.176 62.300 0.132 0.000 1.025 201 V CB -1.101 30.706 31.823 -0.027 0.000 0.656 201 V HN 0.530 nan 8.190 nan 0.000 0.451 202 A N 0.149 123.139 122.820 0.284 0.000 1.940 202 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 202 A C 2.207 179.986 177.584 0.325 0.000 1.176 202 A CA 2.377 54.630 52.037 0.360 0.000 0.631 202 A CB -0.474 18.771 19.000 0.410 0.000 0.814 202 A HN 0.468 nan 8.150 nan 0.000 0.446 203 K N 0.365 120.908 120.400 0.239 0.000 2.001 203 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 203 K C 2.014 178.653 176.600 0.065 0.000 1.048 203 K CA 2.085 58.470 56.287 0.164 0.000 0.932 203 K CB -0.312 32.254 32.500 0.111 0.000 0.715 203 K HN 0.277 nan 8.250 nan 0.000 0.437 204 K N -0.758 119.626 120.400 -0.025 0.000 2.063 204 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 204 K C 1.557 177.979 176.600 -0.296 0.000 1.048 204 K CA 1.815 57.960 56.287 -0.236 0.000 0.928 204 K CB -0.323 31.907 32.500 -0.451 0.000 0.713 204 K HN 0.338 nan 8.250 nan 0.000 0.442 205 Y N -1.082 119.241 120.300 0.037 0.000 2.442 205 Y HA 0.295 4.845 4.550 -0.001 0.000 0.250 205 Y C 1.206 177.086 175.900 -0.033 0.000 1.113 205 Y CA -0.115 57.984 58.100 -0.002 0.000 1.273 205 Y CB 0.799 39.244 38.460 -0.025 0.000 1.138 205 Y HN -0.100 nan 8.280 nan 0.000 0.522 206 R N -0.210 120.371 120.500 0.135 0.000 2.549 206 R HA 0.113 4.452 4.340 -0.001 0.000 0.344 206 R C 0.013 176.426 176.300 0.188 0.000 0.979 206 R CA -0.092 56.067 56.100 0.098 0.000 1.140 206 R CB -0.174 30.129 30.300 0.004 0.000 1.377 206 R HN 0.138 nan 8.270 nan 0.000 0.541 207 N N 1.268 120.059 118.700 0.153 0.000 2.701 207 N HA -0.261 4.479 4.740 -0.001 0.000 0.252 207 N C -1.012 174.626 175.510 0.213 0.000 1.002 207 N CA 0.360 53.495 53.050 0.141 0.000 0.758 207 N CB -1.238 37.302 38.487 0.088 0.000 0.937 207 N HN 0.267 nan 8.380 nan 0.000 0.538 208 F N 0.549 120.586 119.950 0.145 0.000 2.408 208 F HA 0.438 4.964 4.527 -0.001 0.000 0.344 208 F C 0.068 175.956 175.800 0.146 0.000 1.112 208 F CA -0.768 57.337 58.000 0.175 0.000 1.096 208 F CB 0.755 39.930 39.000 0.292 0.000 1.129 208 F HN 0.003 nan 8.300 nan 0.000 0.486 209 D N 6.826 126.920 120.400 -0.510 0.000 2.256 209 D HA 0.309 4.948 4.640 -0.001 0.000 0.246 209 D C -0.111 175.802 176.300 -0.645 0.000 1.042 209 D CA -0.183 53.617 54.000 -0.334 0.000 0.841 209 D CB 2.474 43.197 40.800 -0.129 0.000 1.223 209 D HN 0.464 nan 8.370 nan 0.000 0.470 210 I N 3.082 123.590 120.570 -0.104 0.000 2.587 210 I HA 0.034 4.203 4.170 -0.001 0.000 0.284 210 I C -1.994 174.249 176.117 0.209 0.000 1.134 210 I CA -1.255 60.053 61.300 0.013 0.000 1.410 210 I CB 0.124 38.109 38.000 -0.025 0.000 1.392 210 I HN -0.011 nan 8.210 nan 0.000 0.545 211 P HA -0.039 nan 4.420 nan 0.000 0.264 211 P C 0.274 177.765 177.300 0.319 0.000 1.183 211 P CA -0.154 63.018 63.100 0.120 0.000 0.763 211 P CB 0.457 32.189 31.700 0.053 0.000 0.807 212 K N 2.324 122.809 120.400 0.141 0.000 2.280 212 K HA -0.195 4.124 4.320 -0.001 0.000 0.202 212 K C 0.816 177.488 176.600 0.120 0.000 1.047 212 K CA 1.599 57.894 56.287 0.012 0.000 0.942 212 K CB -0.315 32.084 32.500 -0.169 0.000 0.739 212 K HN 0.226 nan 8.250 nan 0.000 0.457 213 E N 0.881 121.142 120.200 0.102 0.000 2.338 213 E HA -0.004 4.346 4.350 -0.001 0.000 0.197 213 E C 0.363 177.034 176.600 0.119 0.000 1.007 213 E CA 0.722 57.172 56.400 0.084 0.000 0.849 213 E CB -0.099 29.630 29.700 0.048 0.000 0.774 213 E HN 0.352 nan 8.360 nan 0.000 0.506 214 M N 1.482 121.194 119.600 0.185 0.000 3.237 214 M HA 0.042 4.521 4.480 -0.001 0.000 0.266 214 M C 0.786 177.218 176.300 0.221 0.000 1.456 214 M CA 0.072 55.464 55.300 0.154 0.000 1.593 214 M CB 0.147 32.804 32.600 0.096 0.000 1.129 214 M HN 0.090 nan 8.290 nan 0.000 0.547 215 T N -2.639 112.014 114.554 0.166 0.000 2.995 215 T HA -0.022 4.327 4.350 -0.001 0.000 0.269 215 T C 1.777 176.559 174.700 0.136 0.000 1.091 215 T CA 1.185 63.391 62.100 0.178 0.000 1.128 215 T CB -0.196 68.730 68.868 0.097 0.000 0.891 215 T HN 0.659 nan 8.240 nan 0.000 0.492 216 G N 1.733 110.575 108.800 0.070 0.000 2.404 216 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.215 216 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.215 216 G C 1.500 176.422 174.900 0.036 0.000 1.174 216 G CA 0.652 45.766 45.100 0.024 0.000 0.780 216 G HN 0.544 nan 8.290 nan 0.000 0.537 217 I N -0.796 119.776 120.570 0.003 0.000 2.163 217 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 217 I C 2.604 178.671 176.117 -0.084 0.000 1.085 217 I CA 1.226 62.483 61.300 -0.071 0.000 1.347 217 I CB -0.248 37.617 38.000 -0.225 0.000 1.044 217 I HN 0.278 nan 8.210 nan 0.000 0.408 218 W N 0.635 121.981 121.300 0.076 0.000 2.402 218 W HA -0.100 4.560 4.660 -0.001 0.000 0.286 218 W C 2.825 179.378 176.519 0.057 0.000 1.221 218 W CA 0.636 58.022 57.345 0.068 0.000 1.257 218 W CB -0.201 29.288 29.460 0.048 0.000 1.120 218 W HN 0.010 nan 8.180 nan 0.000 0.551 219 R N -0.469 120.176 120.500 0.241 0.000 2.081 219 R HA -0.256 4.083 4.340 -0.001 0.000 0.235 219 R C 2.224 178.591 176.300 0.112 0.000 1.131 219 R CA 1.861 58.043 56.100 0.137 0.000 0.960 219 R CB -0.951 29.391 30.300 0.070 0.000 0.856 219 R HN 0.226 nan 8.270 nan 0.000 0.436 220 Y N 1.197 121.465 120.300 -0.054 0.000 2.114 220 Y HA -0.183 4.366 4.550 -0.002 0.000 0.284 220 Y C 1.885 177.708 175.900 -0.128 0.000 1.143 220 Y CA 1.677 59.711 58.100 -0.110 0.000 1.135 220 Y CB -0.472 37.923 38.460 -0.107 0.000 0.980 220 Y HN 0.030 nan 8.280 nan 0.000 0.499 221 L N -0.983 120.130 121.223 -0.182 0.000 2.046 221 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 221 L C 2.313 179.101 176.870 -0.137 0.000 1.077 221 L CA 1.844 56.462 54.840 -0.369 0.000 0.747 221 L CB -0.986 40.936 42.059 -0.229 0.000 0.896 221 L HN 0.206 nan 8.230 nan 0.000 0.432 222 T N -0.394 114.242 114.554 0.136 0.000 2.684 222 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 222 T C 1.700 176.454 174.700 0.090 0.000 1.036 222 T CA 1.592 63.810 62.100 0.197 0.000 1.148 222 T CB -0.320 68.662 68.868 0.191 0.000 0.863 222 T HN 0.308 nan 8.240 nan 0.000 0.436 223 N N 1.631 120.327 118.700 -0.007 0.000 2.061 223 N HA -0.079 4.660 4.740 -0.001 0.000 0.193 223 N C 2.120 177.647 175.510 0.029 0.000 1.030 223 N CA 1.538 54.556 53.050 -0.053 0.000 0.856 223 N CB -0.722 37.611 38.487 -0.257 0.000 1.023 223 N HN 0.461 nan 8.380 nan 0.000 0.424 224 A N 0.205 122.962 122.820 -0.106 0.000 1.898 224 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 224 A C 1.660 179.315 177.584 0.119 0.000 1.181 224 A CA 1.005 52.928 52.037 -0.190 0.000 0.620 224 A CB -0.843 17.628 19.000 -0.882 0.000 0.819 224 A HN 0.290 nan 8.150 nan 0.000 0.442 225 Y N 0.958 121.372 120.300 0.190 0.000 2.571 225 Y HA -0.052 4.497 4.550 -0.001 0.000 0.294 225 Y C 2.668 178.613 175.900 0.075 0.000 1.141 225 Y CA 0.657 58.859 58.100 0.170 0.000 1.308 225 Y CB -0.380 38.166 38.460 0.142 0.000 1.002 225 Y HN 0.462 nan 8.280 nan 0.000 0.551 226 S N -0.804 115.012 115.700 0.194 0.000 2.575 226 S HA 0.154 4.623 4.470 -0.001 0.000 0.215 226 S C 0.574 175.223 174.600 0.081 0.000 0.966 226 S CA -0.355 57.914 58.200 0.115 0.000 0.911 226 S CB 0.111 63.366 63.200 0.091 0.000 0.780 226 S HN -0.016 nan 8.310 nan 0.000 0.514 227 R N 1.753 122.299 120.500 0.076 0.000 2.343 227 R HA 0.342 4.681 4.340 -0.001 0.000 0.320 227 R C -0.403 175.832 176.300 -0.108 0.000 0.956 227 R CA -0.444 55.654 56.100 -0.002 0.000 0.836 227 R CB 1.256 31.552 30.300 -0.006 0.000 1.151 227 R HN 0.159 nan 8.270 nan 0.000 0.450 228 D N 2.049 122.346 120.400 -0.172 0.000 2.182 228 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 228 D C 1.026 176.855 176.300 -0.784 0.000 0.986 228 D CA 1.467 55.296 54.000 -0.285 0.000 0.847 228 D CB 0.447 41.199 40.800 -0.080 0.000 0.942 228 D HN 0.531 nan 8.370 nan 0.000 0.467 229 E N -0.433 119.170 120.200 -0.995 0.000 2.160 229 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 229 E C 1.609 177.799 176.600 -0.684 0.000 0.991 229 E CA 0.605 56.180 56.400 -1.374 0.000 0.810 229 E CB -0.175 28.971 29.700 -0.922 0.000 0.742 229 E HN 0.293 nan 8.360 nan 0.000 0.466 230 F N 0.674 120.293 119.950 -0.551 0.000 2.188 230 F HA -0.047 4.479 4.527 -0.002 0.000 0.289 230 F C 2.403 178.012 175.800 -0.319 0.000 1.082 230 F CA 1.650 59.416 58.000 -0.391 0.000 1.282 230 F CB -0.916 37.882 39.000 -0.337 0.000 1.060 230 F HN 0.047 nan 8.300 nan 0.000 0.493 231 T N -0.979 113.351 114.554 -0.373 0.000 2.720 231 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 231 T C 1.603 176.114 174.700 -0.314 0.000 1.037 231 T CA 1.834 63.706 62.100 -0.381 0.000 1.144 231 T CB -0.784 67.986 68.868 -0.163 0.000 0.864 231 T HN 0.205 nan 8.240 nan 0.000 0.444 232 N N 1.540 120.073 118.700 -0.278 0.000 2.512 232 N HA 0.030 4.769 4.740 -0.001 0.000 0.183 232 N C 1.778 177.169 175.510 -0.197 0.000 1.073 232 N CA 1.414 54.382 53.050 -0.136 0.000 0.911 232 N CB -0.310 38.226 38.487 0.082 0.000 0.964 232 N HN 0.833 nan 8.380 nan 0.000 0.447 233 T N -4.114 110.209 114.554 -0.383 0.000 3.054 233 T HA 0.249 4.598 4.350 -0.001 0.000 0.255 233 T C 0.663 175.238 174.700 -0.208 0.000 1.035 233 T CA -0.395 61.444 62.100 -0.434 0.000 0.941 233 T CB -0.600 67.895 68.868 -0.621 0.000 1.026 233 T HN -0.059 nan 8.240 nan 0.000 0.533 234 C N 4.372 123.500 119.300 -0.286 0.000 2.527 234 C HA 0.535 4.994 4.460 -0.001 0.000 0.396 234 C C -1.631 173.317 174.990 -0.070 0.000 1.289 234 C CA -1.487 57.379 59.018 -0.255 0.000 2.047 234 C CB 0.525 27.953 27.740 -0.519 0.000 2.568 234 C HN 0.469 nan 8.230 nan 0.000 0.573 235 P HA 0.150 nan 4.420 nan 0.000 0.272 235 P C -0.269 177.077 177.300 0.076 0.000 1.240 235 P CA 0.025 63.171 63.100 0.076 0.000 0.791 235 P CB 0.307 32.078 31.700 0.119 0.000 0.978 236 S N 0.037 115.778 115.700 0.067 0.000 2.579 236 S HA 0.020 4.489 4.470 -0.001 0.000 0.275 236 S C 0.786 175.435 174.600 0.081 0.000 1.345 236 S CA -0.188 58.047 58.200 0.058 0.000 1.031 236 S CB 0.068 63.294 63.200 0.044 0.000 0.892 236 S HN 0.317 nan 8.310 nan 0.000 0.529 237 D N 1.784 122.224 120.400 0.066 0.000 2.133 237 D HA -0.132 4.507 4.640 -0.001 0.000 0.192 237 D C 1.794 178.124 176.300 0.050 0.000 1.001 237 D CA 1.829 55.858 54.000 0.048 0.000 0.844 237 D CB -0.268 40.541 40.800 0.015 0.000 0.944 237 D HN 0.706 nan 8.370 nan 0.000 0.447 238 K N 0.321 120.748 120.400 0.046 0.000 2.057 238 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 238 K C 2.037 178.687 176.600 0.083 0.000 1.049 238 K CA 0.914 57.233 56.287 0.052 0.000 0.931 238 K CB 0.053 32.577 32.500 0.039 0.000 0.714 238 K HN 0.074 nan 8.250 nan 0.000 0.440 239 E N 0.481 120.735 120.200 0.090 0.000 2.072 239 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 239 E C 2.169 178.863 176.600 0.156 0.000 0.985 239 E CA 0.945 57.412 56.400 0.112 0.000 0.801 239 E CB -0.202 29.560 29.700 0.103 0.000 0.750 239 E HN 0.074 nan 8.360 nan 0.000 0.452 240 V N 1.558 121.568 119.914 0.159 0.000 2.295 240 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 240 V C 2.207 178.473 176.094 0.287 0.000 1.049 240 V CA 1.900 64.328 62.300 0.214 0.000 1.024 240 V CB -0.514 31.390 31.823 0.135 0.000 0.648 240 V HN 0.244 nan 8.190 nan 0.000 0.447 241 E N -0.037 120.290 120.200 0.212 0.000 2.058 241 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 241 E C 2.157 178.971 176.600 0.356 0.000 0.997 241 E CA 1.782 58.346 56.400 0.272 0.000 0.801 241 E CB -0.276 29.479 29.700 0.091 0.000 0.746 241 E HN 0.559 nan 8.360 nan 0.000 0.450 242 I N 1.043 121.753 120.570 0.233 0.000 2.226 242 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 242 I C 2.504 178.734 176.117 0.189 0.000 1.100 242 I CA 0.969 62.385 61.300 0.195 0.000 1.374 242 I CB -0.308 37.770 38.000 0.129 0.000 1.057 242 I HN 0.091 nan 8.210 nan 0.000 0.413 243 A N -0.281 122.661 122.820 0.205 0.000 2.024 243 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 243 A C 1.854 179.454 177.584 0.027 0.000 1.164 243 A CA 1.611 53.725 52.037 0.129 0.000 0.643 243 A CB -0.820 18.284 19.000 0.173 0.000 0.806 243 A HN 0.544 nan 8.150 nan 0.000 0.451 244 Y N -0.069 120.301 120.300 0.117 0.000 2.485 244 Y HA 0.046 4.595 4.550 -0.001 0.000 0.260 244 Y C 2.451 178.265 175.900 -0.143 0.000 1.173 244 Y CA 0.410 58.510 58.100 -0.000 0.000 1.252 244 Y CB 0.276 38.751 38.460 0.026 0.000 1.123 244 Y HN 0.456 nan 8.280 nan 0.000 0.524 245 S N -1.291 114.482 115.700 0.121 0.000 2.423 245 S HA -0.139 4.330 4.470 -0.001 0.000 0.231 245 S C 1.018 175.606 174.600 -0.020 0.000 1.014 245 S CA 1.468 59.733 58.200 0.110 0.000 0.965 245 S CB -0.058 63.257 63.200 0.192 0.000 0.785 245 S HN 0.267 nan 8.310 nan 0.000 0.495 246 D N 0.276 120.648 120.400 -0.046 0.000 2.349 246 D HA 0.311 4.950 4.640 -0.001 0.000 0.214 246 D C 1.371 177.606 176.300 -0.109 0.000 1.063 246 D CA 0.085 54.046 54.000 -0.065 0.000 0.847 246 D CB 0.807 41.582 40.800 -0.041 0.000 0.933 246 D HN 0.352 nan 8.370 nan 0.000 0.513 247 V N 0.282 120.101 119.914 -0.158 0.000 2.743 247 V HA 0.253 4.372 4.120 -0.001 0.000 0.237 247 V C 1.093 177.075 176.094 -0.186 0.000 1.113 247 V CA 0.306 62.507 62.300 -0.166 0.000 1.141 247 V CB -0.174 31.513 31.823 -0.225 0.000 0.873 247 V HN 0.127 nan 8.190 nan 0.000 0.486 248 A N 1.678 124.324 122.820 -0.290 0.000 2.488 248 A HA 0.323 4.642 4.320 -0.001 0.000 0.249 248 A C 0.065 177.462 177.584 -0.311 0.000 1.083 248 A CA 0.249 52.035 52.037 -0.419 0.000 0.768 248 A CB -0.041 18.390 19.000 -0.950 0.000 1.017 248 A HN 0.253 nan 8.150 nan 0.000 0.496 249 K N 2.694 122.963 120.400 -0.217 0.000 2.213 249 K HA 0.325 4.644 4.320 -0.001 0.000 0.270 249 K C -0.185 176.358 176.600 -0.095 0.000 1.002 249 K CA -0.254 55.953 56.287 -0.133 0.000 0.868 249 K CB 1.565 33.998 32.500 -0.112 0.000 1.093 249 K HN 0.738 nan 8.250 nan 0.000 0.454 250 R N 1.954 122.431 120.500 -0.038 0.000 2.490 250 R HA 0.428 4.767 4.340 -0.001 0.000 0.278 250 R C 0.063 176.353 176.300 -0.016 0.000 1.069 250 R CA -0.361 55.742 56.100 0.005 0.000 1.080 250 R CB 0.532 30.863 30.300 0.052 0.000 1.030 250 R HN 0.360 nan 8.270 nan 0.000 0.491 251 L N 3.144 124.359 121.223 -0.013 0.000 2.342 251 L HA 0.525 4.864 4.340 -0.001 0.000 0.271 251 L C -1.806 175.065 176.870 0.002 0.000 1.008 251 L CA -2.340 52.491 54.840 -0.015 0.000 0.818 251 L CB 1.704 43.745 42.059 -0.029 0.000 1.296 251 L HN 0.490 nan 8.230 nan 0.000 0.427 252 P HA 0.099 nan 4.420 nan 0.000 0.269 252 P C -0.540 176.769 177.300 0.015 0.000 1.209 252 P CA -0.288 62.818 63.100 0.010 0.000 0.776 252 P CB 0.726 32.431 31.700 0.008 0.000 0.876 253 S N 1.352 117.063 115.700 0.018 0.000 2.537 253 S HA 0.032 4.501 4.470 -0.001 0.000 0.286 253 S C 0.485 175.099 174.600 0.023 0.000 1.299 253 S CA -0.309 57.905 58.200 0.023 0.000 1.067 253 S CB 0.062 63.275 63.200 0.022 0.000 0.864 253 S HN 0.405 nan 8.310 nan 0.000 0.494 254 K N 2.923 123.341 120.400 0.030 0.000 2.451 254 K HA 0.137 4.456 4.320 -0.001 0.000 0.280 254 K C -0.971 175.643 176.600 0.025 0.000 1.020 254 K CA -0.212 56.093 56.287 0.029 0.000 1.008 254 K CB 0.304 32.827 32.500 0.038 0.000 0.917 254 K HN 0.330 nan 8.250 nan 0.000 0.478 255 V N 7.174 127.100 119.914 0.020 0.000 2.333 255 V HA 0.207 4.326 4.120 -0.001 0.000 0.274 255 V C -1.970 174.134 176.094 0.017 0.000 1.028 255 V CA -1.816 60.494 62.300 0.017 0.000 0.851 255 V CB 0.588 32.420 31.823 0.014 0.000 1.000 255 V HN 0.877 nan 8.190 nan 0.000 0.456 256 P HA 0.098 nan 4.420 nan 0.000 0.261 256 P C 0.249 177.557 177.300 0.013 0.000 1.183 256 P CA 0.193 63.302 63.100 0.016 0.000 0.761 256 P CB 0.186 31.895 31.700 0.014 0.000 0.785 257 K N 0.000 120.408 120.400 0.013 0.000 2.780 257 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 257 K CA 0.000 56.294 56.287 0.011 0.000 0.838 257 K CB 0.000 32.506 32.500 0.009 0.000 1.064 257 K HN 0.000 nan 8.250 nan 0.000 0.543