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 2isc_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHE ETTAEERQNS FQNMMKIALE AAIKLHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.079 52.037 0.069 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 T N -2.607 112.023 114.554 0.126 0.000 2.949 2 T HA 0.622 4.971 4.350 -0.003 0.000 0.287 2 T C -2.215 172.486 174.700 0.002 0.000 1.034 2 T CA -1.253 60.898 62.100 0.085 0.000 1.018 2 T CB 1.620 70.595 68.868 0.178 0.000 1.135 2 T HN -0.112 nan 8.240 nan 0.000 0.532 3 P HA 0.070 nan 4.420 nan 0.000 0.228 3 P C 0.288 177.329 177.300 -0.431 0.000 1.151 3 P CA 1.009 63.911 63.100 -0.329 0.000 0.770 3 P CB -0.128 31.268 31.700 -0.505 0.000 0.786 4 H N -3.224 115.874 119.070 0.045 0.000 2.893 4 H HA 0.325 4.879 4.556 -0.003 0.000 0.270 4 H C 0.070 175.496 175.328 0.164 0.000 1.095 4 H CA -0.256 55.839 56.048 0.078 0.000 1.186 4 H CB 0.186 29.916 29.762 -0.054 0.000 1.562 4 H HN 0.034 nan 8.280 nan 0.000 0.536 5 N N 0.056 118.889 118.700 0.221 0.000 2.572 5 N HA 0.048 4.786 4.740 -0.003 0.000 0.287 5 N C 0.328 175.970 175.510 0.220 0.000 1.136 5 N CA -0.050 53.135 53.050 0.226 0.000 0.900 5 N CB 1.068 39.698 38.487 0.237 0.000 1.484 5 N HN 0.104 nan 8.380 nan 0.000 0.526 6 S N 1.629 117.419 115.700 0.149 0.000 2.489 6 S HA 0.168 4.637 4.470 -0.003 0.000 0.228 6 S C 0.989 175.678 174.600 0.149 0.000 0.995 6 S CA -0.010 58.260 58.200 0.116 0.000 0.934 6 S CB 0.077 63.310 63.200 0.054 0.000 0.771 6 S HN 0.590 nan 8.310 nan 0.000 0.522 7 A N 1.541 124.484 122.820 0.205 0.000 2.386 7 A HA 0.504 4.823 4.320 -0.003 0.000 0.246 7 A C 0.239 178.083 177.584 0.434 0.000 1.089 7 A CA -0.530 51.652 52.037 0.243 0.000 0.790 7 A CB 0.116 19.209 19.000 0.156 0.000 1.042 7 A HN 0.685 nan 8.150 nan 0.000 0.497 8 Q N -0.400 119.589 119.800 0.315 0.000 2.359 8 Q HA 0.601 4.940 4.340 -0.003 0.000 0.275 8 Q C -0.813 175.342 176.000 0.257 0.000 1.082 8 Q CA -1.115 54.822 55.803 0.223 0.000 0.849 8 Q CB 0.883 29.676 28.738 0.092 0.000 1.377 8 Q HN 0.444 nan 8.270 nan 0.000 0.452 9 V N 1.387 121.342 119.914 0.068 0.000 2.644 9 V HA 0.189 4.307 4.120 -0.003 0.000 0.303 9 V C 1.392 177.573 176.094 0.145 0.000 1.058 9 V CA 1.528 63.879 62.300 0.086 0.000 1.228 9 V CB -0.955 30.865 31.823 -0.005 0.000 0.861 9 V HN 1.121 nan 8.190 nan 0.000 0.484 10 G N 3.364 112.286 108.800 0.204 0.000 2.313 10 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.215 10 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.215 10 G C 0.502 175.484 174.900 0.137 0.000 1.023 10 G CA 0.200 45.389 45.100 0.148 0.000 0.626 10 G HN 0.632 nan 8.290 nan 0.000 0.503 11 D N 0.298 120.784 120.400 0.142 0.000 2.309 11 D HA 0.120 4.759 4.640 -0.003 0.000 0.212 11 D C 0.480 176.649 176.300 -0.219 0.000 0.968 11 D CA 0.684 54.662 54.000 -0.037 0.000 0.882 11 D CB -0.063 40.683 40.800 -0.090 0.000 0.918 11 D HN 0.382 nan 8.370 nan 0.000 0.503 12 F N 0.343 120.338 119.950 0.073 0.000 2.436 12 F HA 0.491 5.017 4.527 -0.002 0.000 0.340 12 F C 0.767 176.608 175.800 0.068 0.000 1.113 12 F CA -1.318 56.701 58.000 0.033 0.000 1.022 12 F CB 1.148 40.137 39.000 -0.018 0.000 1.128 12 F HN -0.253 nan 8.300 nan 0.000 0.466 13 A N 2.275 125.229 122.820 0.223 0.000 2.536 13 A HA 0.065 4.384 4.320 -0.003 0.000 0.234 13 A C 0.964 178.676 177.584 0.214 0.000 1.076 13 A CA -0.218 51.935 52.037 0.193 0.000 0.769 13 A CB -0.049 19.050 19.000 0.164 0.000 1.020 13 A HN 0.916 nan 8.150 nan 0.000 0.508 14 E N 0.008 120.326 120.200 0.197 0.000 2.416 14 E HA 0.140 4.489 4.350 -0.003 0.000 0.189 14 E C -0.566 176.142 176.600 0.180 0.000 1.091 14 E CA 0.356 56.865 56.400 0.182 0.000 0.889 14 E CB -0.269 29.528 29.700 0.160 0.000 1.015 14 E HN 0.363 nan 8.360 nan 0.000 0.479 15 T N 0.497 115.154 114.554 0.171 0.000 2.991 15 T HA 0.376 4.724 4.350 -0.003 0.000 0.303 15 T C -0.960 173.801 174.700 0.102 0.000 1.015 15 T CA -0.676 61.505 62.100 0.135 0.000 1.007 15 T CB 2.012 70.961 68.868 0.135 0.000 1.034 15 T HN -0.039 nan 8.240 nan 0.000 0.446 16 V N 4.494 124.447 119.914 0.064 0.000 2.483 16 V HA 0.444 4.562 4.120 -0.003 0.000 0.297 16 V C -0.140 175.965 176.094 0.017 0.000 1.027 16 V CA -0.986 61.341 62.300 0.044 0.000 0.855 16 V CB 1.603 33.420 31.823 -0.011 0.000 0.995 16 V HN 0.762 nan 8.190 nan 0.000 0.424 17 L N 5.622 126.853 121.223 0.013 0.000 2.380 17 L HA 0.549 4.887 4.340 -0.003 0.000 0.273 17 L C -0.117 176.751 176.870 -0.004 0.000 1.138 17 L CA 0.248 55.083 54.840 -0.008 0.000 0.832 17 L CB 0.593 42.629 42.059 -0.038 0.000 1.124 17 L HN 0.517 nan 8.230 nan 0.000 0.454 18 M N 3.808 123.413 119.600 0.010 0.000 2.457 18 M HA 0.554 5.032 4.480 -0.003 0.000 0.300 18 M C -0.775 175.520 176.300 -0.007 0.000 1.141 18 M CA -0.536 54.776 55.300 0.019 0.000 0.901 18 M CB 2.482 35.160 32.600 0.130 0.000 1.687 18 M HN 0.804 nan 8.290 nan 0.000 0.449 19 C N -1.168 117.980 119.300 -0.254 0.000 3.236 19 C HA 0.880 5.338 4.460 -0.003 0.000 0.312 19 C C 1.147 175.580 174.990 -0.928 0.000 1.374 19 C CA -0.307 58.467 59.018 -0.407 0.000 1.455 19 C CB 0.845 28.472 27.740 -0.188 0.000 1.834 19 C HN 1.046 nan 8.230 nan 0.000 0.460 20 G N -0.309 108.109 108.800 -0.636 0.000 2.404 20 G HA2 0.045 4.004 3.960 -0.003 0.000 0.214 20 G HA3 0.045 4.004 3.960 -0.003 0.000 0.214 20 G C 0.309 175.060 174.900 -0.248 0.000 1.189 20 G CA 1.249 46.084 45.100 -0.442 0.000 0.789 20 G HN 0.933 nan 8.290 nan 0.000 0.533 21 D N 1.122 121.433 120.400 -0.148 0.000 2.338 21 D HA 0.177 4.816 4.640 -0.003 0.000 0.255 21 D C -0.941 175.308 176.300 -0.086 0.000 1.237 21 D CA -2.346 51.608 54.000 -0.076 0.000 0.883 21 D CB 1.753 42.546 40.800 -0.012 0.000 1.087 21 D HN 0.066 nan 8.370 nan 0.000 0.485 22 P HA -0.120 nan 4.420 nan 0.000 0.220 22 P C 1.704 178.997 177.300 -0.012 0.000 1.148 22 P CA 0.676 63.739 63.100 -0.061 0.000 0.803 22 P CB 0.321 31.991 31.700 -0.051 0.000 0.782 23 L N -0.564 120.656 121.223 -0.005 0.000 2.275 23 L HA -0.049 4.289 4.340 -0.003 0.000 0.215 23 L C 2.983 179.858 176.870 0.009 0.000 1.119 23 L CA 1.073 55.918 54.840 0.008 0.000 0.790 23 L CB -0.734 41.328 42.059 0.005 0.000 0.919 23 L HN -0.025 nan 8.230 nan 0.000 0.443 24 R N 0.676 121.183 120.500 0.012 0.000 2.115 24 R HA -0.073 4.265 4.340 -0.003 0.000 0.226 24 R C 2.337 178.643 176.300 0.009 0.000 1.100 24 R CA 1.144 57.264 56.100 0.033 0.000 0.980 24 R CB -0.108 30.230 30.300 0.063 0.000 0.875 24 R HN 0.259 nan 8.270 nan 0.000 0.445 25 A N 1.283 124.099 122.820 -0.008 0.000 1.873 25 A HA -0.160 4.158 4.320 -0.003 0.000 0.215 25 A C 2.063 179.636 177.584 -0.018 0.000 1.186 25 A CA 1.522 53.561 52.037 0.003 0.000 0.616 25 A CB -0.501 18.510 19.000 0.019 0.000 0.823 25 A HN 0.393 nan 8.150 nan 0.000 0.442 26 K N -0.831 119.571 120.400 0.002 0.000 2.044 26 K HA -0.197 4.122 4.320 -0.003 0.000 0.210 26 K C 1.897 178.384 176.600 -0.190 0.000 1.049 26 K CA 1.762 57.987 56.287 -0.104 0.000 0.927 26 K CB -0.341 32.171 32.500 0.020 0.000 0.713 26 K HN 0.310 nan 8.250 nan 0.000 0.443 27 L N 1.417 122.588 121.223 -0.086 0.000 1.989 27 L HA -0.165 4.174 4.340 -0.003 0.000 0.211 27 L C 2.094 178.916 176.870 -0.081 0.000 1.071 27 L CA 1.582 56.376 54.840 -0.077 0.000 0.749 27 L CB -0.327 41.718 42.059 -0.023 0.000 0.890 27 L HN 0.277 nan 8.230 nan 0.000 0.431 28 I N -0.916 119.643 120.570 -0.019 0.000 2.194 28 I HA -0.371 3.798 4.170 -0.003 0.000 0.246 28 I C 2.547 178.663 176.117 -0.001 0.000 1.093 28 I CA 1.316 62.660 61.300 0.072 0.000 1.355 28 I CB -0.637 37.404 38.000 0.068 0.000 1.046 28 I HN 0.358 nan 8.210 nan 0.000 0.413 29 A N 0.453 123.174 122.820 -0.164 0.000 1.877 29 A HA -0.233 4.086 4.320 -0.003 0.000 0.216 29 A C 2.179 179.617 177.584 -0.243 0.000 1.186 29 A CA 1.783 53.655 52.037 -0.275 0.000 0.620 29 A CB -0.622 17.927 19.000 -0.750 0.000 0.822 29 A HN 0.444 nan 8.150 nan 0.000 0.443 30 E N -1.217 118.817 120.200 -0.278 0.000 2.268 30 E HA -0.074 4.274 4.350 -0.003 0.000 0.195 30 E C 1.721 178.216 176.600 -0.175 0.000 0.995 30 E CA 1.383 57.661 56.400 -0.204 0.000 0.836 30 E CB -0.039 29.552 29.700 -0.181 0.000 0.763 30 E HN 0.607 nan 8.360 nan 0.000 0.491 31 T N -1.134 113.291 114.554 -0.215 0.000 3.021 31 T HA 0.041 4.389 4.350 -0.003 0.000 0.245 31 T C 0.903 175.340 174.700 -0.438 0.000 1.028 31 T CA 0.562 62.433 62.100 -0.382 0.000 1.139 31 T CB 0.081 68.606 68.868 -0.572 0.000 0.884 31 T HN 0.198 nan 8.240 nan 0.000 0.457 32 Y N 0.091 120.385 120.300 -0.009 0.000 2.430 32 Y HA 0.468 5.017 4.550 -0.002 0.000 0.254 32 Y C 0.590 176.557 175.900 0.112 0.000 1.088 32 Y CA -0.476 57.659 58.100 0.058 0.000 1.267 32 Y CB 0.664 39.135 38.460 0.018 0.000 1.204 32 Y HN -0.013 nan 8.280 nan 0.000 0.515 33 L N 1.539 122.862 121.223 0.167 0.000 2.357 33 L HA 0.309 4.648 4.340 -0.003 0.000 0.273 33 L C -0.346 176.570 176.870 0.075 0.000 1.080 33 L CA -0.618 54.305 54.840 0.138 0.000 0.803 33 L CB 1.314 43.422 42.059 0.080 0.000 1.174 33 L HN 0.129 nan 8.230 nan 0.000 0.443 34 E N 1.439 121.681 120.200 0.071 0.000 2.249 34 E HA 0.198 4.546 4.350 -0.003 0.000 0.280 34 E C -0.569 176.049 176.600 0.030 0.000 1.016 34 E CA -0.499 55.920 56.400 0.032 0.000 0.830 34 E CB 0.468 30.177 29.700 0.015 0.000 1.081 34 E HN 0.513 nan 8.360 nan 0.000 0.395 35 N N 1.340 120.051 118.700 0.019 0.000 2.696 35 N HA -0.140 4.598 4.740 -0.003 0.000 0.256 35 N C -2.643 172.888 175.510 0.036 0.000 1.031 35 N CA -0.303 52.760 53.050 0.022 0.000 0.730 35 N CB -1.034 37.464 38.487 0.019 0.000 0.894 35 N HN 0.330 nan 8.380 nan 0.000 0.544 36 P HA 0.198 nan 4.420 nan 0.000 0.282 36 P C -0.571 176.812 177.300 0.139 0.000 1.262 36 P CA 0.092 63.242 63.100 0.084 0.000 0.773 36 P CB 0.888 32.601 31.700 0.021 0.000 0.879 37 K N 2.932 123.410 120.400 0.130 0.000 2.244 37 K HA 0.370 4.688 4.320 -0.003 0.000 0.260 37 K C -0.335 176.265 176.600 -0.001 0.000 0.951 37 K CA -1.192 55.137 56.287 0.070 0.000 0.826 37 K CB 1.631 34.126 32.500 -0.009 0.000 1.108 37 K HN 0.373 nan 8.250 nan 0.000 0.433 38 L N 4.096 125.238 121.223 -0.137 0.000 2.477 38 L HA -0.019 4.319 4.340 -0.003 0.000 0.272 38 L C 0.782 177.444 176.870 -0.346 0.000 1.157 38 L CA 0.393 54.917 54.840 -0.526 0.000 0.889 38 L CB 0.432 42.228 42.059 -0.439 0.000 1.158 38 L HN 0.545 nan 8.230 nan 0.000 0.473 39 V N 1.226 120.894 119.914 -0.409 0.000 3.570 39 V HA 0.448 4.567 4.120 -0.003 0.000 0.257 39 V C 0.330 176.260 176.094 -0.274 0.000 1.272 39 V CA 0.321 62.408 62.300 -0.356 0.000 1.079 39 V CB -0.293 31.196 31.823 -0.556 0.000 0.829 39 V HN 0.855 nan 8.190 nan 0.000 0.454 40 N N 0.878 119.428 118.700 -0.249 0.000 2.503 40 N HA 0.316 5.055 4.740 -0.003 0.000 0.287 40 N C -1.036 174.404 175.510 -0.117 0.000 1.096 40 N CA -0.188 52.800 53.050 -0.103 0.000 0.936 40 N CB 1.463 39.972 38.487 0.036 0.000 1.570 40 N HN 0.174 nan 8.380 nan 0.000 0.504 41 N N 3.084 121.739 118.700 -0.074 0.000 2.377 41 N HA 0.123 4.861 4.740 -0.003 0.000 0.259 41 N C -0.946 174.561 175.510 -0.005 0.000 1.332 41 N CA -0.132 52.883 53.050 -0.059 0.000 0.877 41 N CB 0.867 39.303 38.487 -0.084 0.000 1.299 41 N HN 0.205 nan 8.380 nan 0.000 0.501 42 V N 1.809 121.742 119.914 0.031 0.000 2.540 42 V HA 0.013 4.131 4.120 -0.003 0.000 0.297 42 V C 1.083 177.232 176.094 0.091 0.000 1.024 42 V CA 0.433 62.772 62.300 0.066 0.000 1.105 42 V CB 0.373 32.257 31.823 0.100 0.000 0.938 42 V HN 0.516 nan 8.190 nan 0.000 0.482 43 R N 3.008 123.554 120.500 0.077 0.000 3.741 43 R HA -0.220 4.118 4.340 -0.003 0.000 0.292 43 R C 1.217 177.552 176.300 0.059 0.000 1.176 43 R CA 0.693 56.843 56.100 0.085 0.000 0.794 43 R CB -1.866 28.521 30.300 0.144 0.000 1.213 43 R HN 1.543 nan 8.270 nan 0.000 0.494 44 G N -0.163 108.656 108.800 0.030 0.000 2.179 44 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.257 44 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.257 44 G C 0.550 175.444 174.900 -0.010 0.000 1.010 44 G CA 0.239 45.345 45.100 0.009 0.000 0.736 44 G HN 0.384 nan 8.290 nan 0.000 0.513 45 I N 0.212 120.767 120.570 -0.025 0.000 3.444 45 I HA 0.128 4.296 4.170 -0.003 0.000 0.287 45 I C 1.270 177.327 176.117 -0.100 0.000 1.302 45 I CA 0.626 61.867 61.300 -0.098 0.000 1.368 45 I CB -0.150 37.741 38.000 -0.183 0.000 1.048 45 I HN 0.387 nan 8.210 nan 0.000 0.487 46 Q N 0.856 120.619 119.800 -0.062 0.000 2.453 46 Q HA -0.158 4.180 4.340 -0.003 0.000 0.350 46 Q C 0.224 176.222 176.000 -0.004 0.000 1.447 46 Q CA 0.966 56.756 55.803 -0.021 0.000 0.968 46 Q CB -2.131 26.682 28.738 0.126 0.000 1.175 46 Q HN 0.560 nan 8.270 nan 0.000 0.354 47 G N 1.059 109.777 108.800 -0.137 0.000 2.335 47 G HA2 0.546 4.505 3.960 -0.003 0.000 0.316 47 G HA3 0.546 4.505 3.960 -0.003 0.000 0.316 47 G C -0.957 173.779 174.900 -0.274 0.000 1.129 47 G CA -0.289 44.782 45.100 -0.050 0.000 0.899 47 G HN 0.206 nan 8.290 nan 0.000 0.448 48 Y N 0.326 120.585 120.300 -0.069 0.000 2.499 48 Y HA 0.599 5.147 4.550 -0.003 0.000 0.347 48 Y C 0.509 176.343 175.900 -0.109 0.000 0.987 48 Y CA -0.631 57.411 58.100 -0.098 0.000 1.044 48 Y CB 2.994 41.425 38.460 -0.047 0.000 1.245 48 Y HN 0.453 nan 8.280 nan 0.000 0.461 49 T N 1.554 116.123 114.554 0.025 0.000 2.848 49 T HA 0.759 5.107 4.350 -0.003 0.000 0.285 49 T C -0.044 174.683 174.700 0.046 0.000 0.995 49 T CA -0.577 61.523 62.100 -0.000 0.000 0.970 49 T CB 1.608 70.411 68.868 -0.108 0.000 0.976 49 T HN 0.969 nan 8.240 nan 0.000 0.441 50 G N 1.443 110.279 108.800 0.060 0.000 2.793 50 G HA2 0.747 4.706 3.960 -0.003 0.000 0.248 50 G HA3 0.747 4.706 3.960 -0.003 0.000 0.248 50 G C -0.863 174.079 174.900 0.069 0.000 1.198 50 G CA -0.286 44.850 45.100 0.060 0.000 0.865 50 G HN 0.902 nan 8.290 nan 0.000 0.534 51 T N -2.905 111.694 114.554 0.075 0.000 2.901 51 T HA 0.692 5.041 4.350 -0.003 0.000 0.293 51 T C -1.684 173.098 174.700 0.137 0.000 1.084 51 T CA -0.672 61.477 62.100 0.083 0.000 1.008 51 T CB 2.343 71.238 68.868 0.045 0.000 1.170 51 T HN 1.142 nan 8.240 nan 0.000 0.509 52 Y N 0.669 120.961 120.300 -0.014 0.000 2.396 52 Y HA 0.464 5.012 4.550 -0.003 0.000 0.332 52 Y C 0.110 175.988 175.900 -0.036 0.000 1.034 52 Y CA -0.834 57.257 58.100 -0.016 0.000 1.057 52 Y CB 1.476 39.920 38.460 -0.026 0.000 1.220 52 Y HN 0.975 nan 8.280 nan 0.000 0.440 53 K N 4.851 124.891 120.400 -0.600 0.000 3.071 53 K HA -0.258 4.061 4.320 -0.003 0.000 0.262 53 K C 0.998 177.505 176.600 -0.155 0.000 0.977 53 K CA 1.192 57.253 56.287 -0.376 0.000 0.721 53 K CB -1.485 30.783 32.500 -0.387 0.000 1.293 53 K HN 1.361 nan 8.250 nan 0.000 0.475 54 G N -0.704 108.037 108.800 -0.099 0.000 2.245 54 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.264 54 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.264 54 G C -0.045 174.857 174.900 0.004 0.000 0.985 54 G CA 0.872 45.951 45.100 -0.035 0.000 0.625 54 G HN 0.227 nan 8.290 nan 0.000 0.536 55 K N 1.084 121.476 120.400 -0.013 0.000 2.143 55 K HA 0.525 4.844 4.320 -0.003 0.000 0.272 55 K C -2.712 173.902 176.600 0.024 0.000 1.001 55 K CA -2.499 53.782 56.287 -0.010 0.000 0.915 55 K CB 1.215 33.572 32.500 -0.238 0.000 1.047 55 K HN 0.058 nan 8.250 nan 0.000 0.458 56 P HA 0.262 nan 4.420 nan 0.000 0.271 56 P C -0.567 176.789 177.300 0.094 0.000 1.220 56 P CA -0.160 63.003 63.100 0.105 0.000 0.768 56 P CB 0.476 32.264 31.700 0.146 0.000 0.848 57 I N 1.941 122.564 120.570 0.088 0.000 2.969 57 I HA 0.444 4.612 4.170 -0.003 0.000 0.307 57 I C -0.562 175.611 176.117 0.094 0.000 1.149 57 I CA -0.209 61.139 61.300 0.081 0.000 1.008 57 I CB 2.249 40.281 38.000 0.053 0.000 1.232 57 I HN 0.157 nan 8.210 nan 0.000 0.435 58 S N 2.732 118.497 115.700 0.108 0.000 2.570 58 S HA 0.782 5.250 4.470 -0.003 0.000 0.286 58 S C -1.598 173.074 174.600 0.119 0.000 1.099 58 S CA -0.562 57.722 58.200 0.140 0.000 0.913 58 S CB 2.302 65.659 63.200 0.263 0.000 1.085 58 S HN 0.454 nan 8.310 nan 0.000 0.480 59 V N 3.982 123.976 119.914 0.134 0.000 2.709 59 V HA 0.833 4.951 4.120 -0.003 0.000 0.308 59 V C -1.165 175.002 176.094 0.122 0.000 1.062 59 V CA -0.458 61.898 62.300 0.094 0.000 0.901 59 V CB 1.752 33.611 31.823 0.059 0.000 1.003 59 V HN 0.971 nan 8.190 nan 0.000 0.425 60 M N 4.492 124.117 119.600 0.041 0.000 2.520 60 M HA 0.717 5.195 4.480 -0.003 0.000 0.280 60 M C -0.025 176.191 176.300 -0.141 0.000 1.232 60 M CA -0.224 55.065 55.300 -0.018 0.000 0.892 60 M CB 2.224 34.807 32.600 -0.028 0.000 1.728 60 M HN 0.852 nan 8.290 nan 0.000 0.475 61 G N 0.229 108.903 108.800 -0.210 0.000 2.569 61 G HA2 0.348 4.306 3.960 -0.003 0.000 0.249 61 G HA3 0.348 4.306 3.960 -0.003 0.000 0.249 61 G C -0.338 174.284 174.900 -0.463 0.000 1.216 61 G CA -0.057 44.843 45.100 -0.333 0.000 0.845 61 G HN 1.000 nan 8.290 nan 0.000 0.568 62 H N -1.317 117.595 119.070 -0.263 0.000 2.923 62 H HA 0.458 5.013 4.556 -0.002 0.000 0.268 62 H C 1.060 176.384 175.328 -0.005 0.000 1.148 62 H CA -0.356 55.550 56.048 -0.235 0.000 1.146 62 H CB -0.317 29.400 29.762 -0.076 0.000 1.607 62 H HN 1.214 nan 8.280 nan 0.000 0.566 63 G N 1.073 109.892 108.800 0.032 0.000 2.916 63 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.533 63 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.533 63 G C -0.263 174.756 174.900 0.198 0.000 1.516 63 G CA -0.185 44.985 45.100 0.117 0.000 0.944 63 G HN 0.403 nan 8.290 nan 0.000 0.555 64 M N 1.429 121.093 119.600 0.106 0.000 2.185 64 M HA 0.507 4.985 4.480 -0.003 0.000 0.357 64 M C 0.898 177.237 176.300 0.064 0.000 1.260 64 M CA 1.178 56.531 55.300 0.089 0.000 1.124 64 M CB 0.797 33.415 32.600 0.031 0.000 1.600 64 M HN 2.395 nan 8.290 nan 0.000 0.467 65 G N 1.836 110.659 108.800 0.039 0.000 2.675 65 G HA2 -0.131 3.828 3.960 -0.003 0.000 0.686 65 G HA3 -0.131 3.828 3.960 -0.003 0.000 0.686 65 G C -0.156 174.710 174.900 -0.056 0.000 1.215 65 G CA -1.044 44.049 45.100 -0.013 0.000 0.777 65 G HN 0.675 nan 8.290 nan 0.000 0.638 66 L N 1.830 122.997 121.223 -0.093 0.000 1.997 66 L HA -0.032 4.306 4.340 -0.003 0.000 0.216 66 L C 0.555 177.364 176.870 -0.101 0.000 1.074 66 L CA 3.152 57.918 54.840 -0.124 0.000 0.763 66 L CB -0.995 40.982 42.059 -0.136 0.000 0.890 66 L HN 0.565 nan 8.230 nan 0.000 0.434 67 P HA -0.206 nan 4.420 nan 0.000 0.217 67 P C 1.970 179.210 177.300 -0.100 0.000 1.151 67 P CA 1.831 64.883 63.100 -0.080 0.000 0.849 67 P CB 0.014 31.680 31.700 -0.058 0.000 0.787 68 S N -1.337 114.325 115.700 -0.063 0.000 2.357 68 S HA -0.087 4.382 4.470 -0.003 0.000 0.221 68 S C 1.857 176.459 174.600 0.003 0.000 1.031 68 S CA 0.617 58.796 58.200 -0.035 0.000 0.982 68 S CB -0.958 62.293 63.200 0.085 0.000 0.853 68 S HN -0.011 nan 8.310 nan 0.000 0.458 69 I N 0.841 121.401 120.570 -0.017 0.000 2.454 69 I HA -0.177 3.991 4.170 -0.003 0.000 0.254 69 I C 1.967 178.033 176.117 -0.085 0.000 1.156 69 I CA 1.021 62.279 61.300 -0.070 0.000 1.433 69 I CB -0.190 37.601 38.000 -0.349 0.000 1.082 69 I HN 0.411 nan 8.210 nan 0.000 0.432 70 C N 0.401 119.633 119.300 -0.114 0.000 2.446 70 C HA -0.064 4.394 4.460 -0.003 0.000 0.279 70 C C 2.517 177.427 174.990 -0.132 0.000 1.366 70 C CA 0.541 59.497 59.018 -0.105 0.000 1.763 70 C CB -0.838 26.843 27.740 -0.098 0.000 1.929 70 C HN 0.503 nan 8.230 nan 0.000 0.509 71 I N -0.720 119.703 120.570 -0.245 0.000 2.193 71 I HA -0.167 4.001 4.170 -0.003 0.000 0.240 71 I C 2.270 178.173 176.117 -0.357 0.000 1.084 71 I CA 1.719 62.779 61.300 -0.400 0.000 1.365 71 I CB -0.440 37.089 38.000 -0.786 0.000 1.064 71 I HN 0.262 nan 8.210 nan 0.000 0.410 72 Y N 0.763 120.955 120.300 -0.180 0.000 2.133 72 Y HA -0.181 4.367 4.550 -0.003 0.000 0.287 72 Y C 2.668 178.438 175.900 -0.217 0.000 1.134 72 Y CA 1.276 59.270 58.100 -0.176 0.000 1.133 72 Y CB -1.105 37.272 38.460 -0.138 0.000 0.987 72 Y HN 0.098 nan 8.280 nan 0.000 0.502 73 A N 0.116 122.900 122.820 -0.061 0.000 1.892 73 A HA -0.325 3.993 4.320 -0.003 0.000 0.218 73 A C 2.170 179.629 177.584 -0.209 0.000 1.188 73 A CA 2.184 54.091 52.037 -0.216 0.000 0.631 73 A CB -0.931 18.000 19.000 -0.116 0.000 0.822 73 A HN 0.556 nan 8.150 nan 0.000 0.447 74 E N -0.143 120.013 120.200 -0.074 0.000 2.058 74 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 74 E C 1.926 178.427 176.600 -0.165 0.000 0.997 74 E CA 1.589 57.950 56.400 -0.066 0.000 0.801 74 E CB -0.204 29.517 29.700 0.035 0.000 0.746 74 E HN 0.738 nan 8.360 nan 0.000 0.450 75 E N 0.350 120.499 120.200 -0.085 0.000 2.058 75 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 75 E C 2.319 178.946 176.600 0.045 0.000 0.997 75 E CA 1.300 57.707 56.400 0.012 0.000 0.801 75 E CB -0.165 29.600 29.700 0.108 0.000 0.746 75 E HN 0.349 nan 8.360 nan 0.000 0.450 76 L N -0.032 121.114 121.223 -0.129 0.000 2.042 76 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 76 L C 2.433 179.204 176.870 -0.167 0.000 1.076 76 L CA 1.225 55.920 54.840 -0.241 0.000 0.749 76 L CB -0.451 41.294 42.059 -0.524 0.000 0.893 76 L HN 0.199 nan 8.230 nan 0.000 0.432 77 Y N -0.277 119.884 120.300 -0.231 0.000 2.314 77 Y HA -0.173 4.377 4.550 0.001 0.000 0.293 77 Y C 2.948 178.594 175.900 -0.423 0.000 1.129 77 Y CA 1.054 58.951 58.100 -0.339 0.000 1.201 77 Y CB -0.538 37.623 38.460 -0.498 0.000 0.999 77 Y HN 0.304 nan 8.280 nan 0.000 0.541 78 S N -2.218 113.271 115.700 -0.351 0.000 2.433 78 S HA -0.053 4.415 4.470 -0.003 0.000 0.216 78 S C 1.973 176.526 174.600 -0.077 0.000 1.031 78 S CA 0.973 59.049 58.200 -0.207 0.000 0.931 78 S CB -0.858 62.242 63.200 -0.167 0.000 0.875 78 S HN 0.234 nan 8.310 nan 0.000 0.553 79 T N 1.187 115.671 114.554 -0.117 0.000 2.737 79 T HA 0.027 4.375 4.350 -0.003 0.000 0.265 79 T C 0.993 175.485 174.700 -0.347 0.000 1.038 79 T CA 1.533 63.466 62.100 -0.278 0.000 1.144 79 T CB -0.525 68.054 68.868 -0.482 0.000 0.866 79 T HN 0.550 nan 8.240 nan 0.000 0.434 80 Y N 0.999 121.284 120.300 -0.026 0.000 2.468 80 Y HA 0.280 4.829 4.550 -0.003 0.000 0.268 80 Y C 0.675 176.597 175.900 0.038 0.000 1.177 80 Y CA -0.550 57.562 58.100 0.021 0.000 1.265 80 Y CB 0.009 38.456 38.460 -0.021 0.000 1.103 80 Y HN -0.063 nan 8.280 nan 0.000 0.522 81 K N -0.739 119.731 120.400 0.116 0.000 3.012 81 K HA -0.177 4.142 4.320 -0.003 0.000 0.259 81 K C -0.333 176.359 176.600 0.153 0.000 0.989 81 K CA 0.346 56.705 56.287 0.120 0.000 0.728 81 K CB -2.439 30.121 32.500 0.100 0.000 1.260 81 K HN 0.165 nan 8.250 nan 0.000 0.480 82 V N 0.845 120.850 119.914 0.151 0.000 2.715 82 V HA 0.011 4.129 4.120 -0.003 0.000 0.299 82 V C 1.666 177.920 176.094 0.267 0.000 1.054 82 V CA 0.304 62.693 62.300 0.148 0.000 1.077 82 V CB 1.351 33.164 31.823 -0.016 0.000 0.972 82 V HN 0.199 nan 8.190 nan 0.000 0.484 83 K N 1.414 121.953 120.400 0.231 0.000 2.335 83 K HA 0.203 4.522 4.320 -0.003 0.000 0.195 83 K C 0.323 177.087 176.600 0.273 0.000 1.058 83 K CA 0.596 57.021 56.287 0.230 0.000 0.988 83 K CB 0.539 33.135 32.500 0.160 0.000 0.880 83 K HN 0.811 nan 8.250 nan 0.000 0.513 84 T N 0.192 114.902 114.554 0.260 0.000 2.991 84 T HA 0.504 4.853 4.350 -0.003 0.000 0.303 84 T C -0.885 173.921 174.700 0.177 0.000 1.015 84 T CA -0.551 61.690 62.100 0.235 0.000 1.007 84 T CB 1.639 70.603 68.868 0.160 0.000 1.034 84 T HN -0.119 nan 8.240 nan 0.000 0.446 85 I N 3.534 124.222 120.570 0.197 0.000 2.389 85 I HA 0.476 4.644 4.170 -0.003 0.000 0.288 85 I C -0.658 175.530 176.117 0.119 0.000 0.999 85 I CA -0.799 60.550 61.300 0.082 0.000 1.129 85 I CB 1.469 39.455 38.000 -0.024 0.000 1.288 85 I HN 0.508 nan 8.210 nan 0.000 0.444 86 I N 6.545 127.159 120.570 0.072 0.000 2.328 86 I HA 0.324 4.493 4.170 -0.003 0.000 0.287 86 I C 0.349 176.499 176.117 0.055 0.000 1.012 86 I CA -0.560 60.782 61.300 0.069 0.000 1.195 86 I CB 1.165 39.180 38.000 0.025 0.000 1.350 86 I HN 0.542 nan 8.210 nan 0.000 0.464 87 R N 6.968 127.518 120.500 0.084 0.000 2.347 87 R HA 0.401 4.739 4.340 -0.003 0.000 0.304 87 R C -0.867 175.455 176.300 0.037 0.000 1.072 87 R CA -0.349 55.802 56.100 0.086 0.000 0.980 87 R CB 0.851 31.203 30.300 0.086 0.000 0.986 87 R HN 0.512 nan 8.270 nan 0.000 0.448 88 V N 2.543 122.459 119.914 0.004 0.000 2.326 88 V HA 0.834 4.952 4.120 -0.003 0.000 0.281 88 V C 0.026 176.063 176.094 -0.094 0.000 1.015 88 V CA -0.082 62.176 62.300 -0.069 0.000 0.823 88 V CB 0.970 32.736 31.823 -0.096 0.000 1.009 88 V HN 0.900 nan 8.190 nan 0.000 0.436 89 G N 3.782 112.509 108.800 -0.121 0.000 3.166 89 G HA2 0.859 4.817 3.960 -0.003 0.000 0.267 89 G HA3 0.859 4.817 3.960 -0.003 0.000 0.267 89 G C -0.324 174.427 174.900 -0.249 0.000 1.256 89 G CA -0.023 44.999 45.100 -0.130 0.000 0.859 89 G HN 1.070 nan 8.290 nan 0.000 0.590 90 T N -3.189 111.273 114.554 -0.153 0.000 2.910 90 T HA 0.696 5.045 4.350 -0.003 0.000 0.287 90 T C -0.146 174.558 174.700 0.006 0.000 1.050 90 T CA -0.229 61.792 62.100 -0.131 0.000 1.011 90 T CB 1.094 69.929 68.868 -0.055 0.000 1.195 90 T HN 1.844 nan 8.240 nan 0.000 0.540 91 C N -1.500 117.827 119.300 0.044 0.000 3.312 91 C HA 0.937 5.395 4.460 -0.003 0.000 0.332 91 C C 0.143 175.176 174.990 0.072 0.000 1.340 91 C CA -0.725 58.353 59.018 0.099 0.000 1.265 91 C CB 0.899 28.738 27.740 0.165 0.000 1.563 91 C HN 1.377 nan 8.230 nan 0.000 0.471 92 G N 0.664 109.492 108.800 0.046 0.000 2.368 92 G HA2 0.763 4.721 3.960 -0.003 0.000 0.320 92 G HA3 0.763 4.721 3.960 -0.003 0.000 0.320 92 G C 0.042 174.870 174.900 -0.119 0.000 1.158 92 G CA 0.211 45.291 45.100 -0.033 0.000 0.912 92 G HN 1.678 nan 8.290 nan 0.000 0.456 93 A N 2.001 124.661 122.820 -0.265 0.000 2.425 93 A HA 0.602 4.920 4.320 -0.003 0.000 0.242 93 A C 0.775 177.975 177.584 -0.640 0.000 1.077 93 A CA -0.178 51.590 52.037 -0.449 0.000 0.781 93 A CB 0.459 19.118 19.000 -0.569 0.000 1.020 93 A HN 0.661 nan 8.150 nan 0.000 0.494 94 I N -0.321 120.048 120.570 -0.335 0.000 3.518 94 I HA 0.072 4.240 4.170 -0.003 0.000 0.260 94 I C 0.519 176.640 176.117 0.006 0.000 1.148 94 I CA 0.044 61.249 61.300 -0.159 0.000 1.440 94 I CB -0.167 37.824 38.000 -0.015 0.000 1.485 94 I HN 0.774 nan 8.210 nan 0.000 0.456 95 D N 1.167 121.608 120.400 0.068 0.000 2.488 95 D HA -0.054 4.584 4.640 -0.003 0.000 0.238 95 D C 1.212 177.642 176.300 0.216 0.000 1.138 95 D CA 0.303 54.390 54.000 0.145 0.000 0.873 95 D CB 0.764 41.646 40.800 0.137 0.000 1.183 95 D HN 0.032 nan 8.370 nan 0.000 0.458 96 M N 2.050 121.757 119.600 0.179 0.000 2.476 96 M HA -0.076 4.402 4.480 -0.003 0.000 0.262 96 M C 0.707 177.005 176.300 -0.004 0.000 1.079 96 M CA 1.024 56.400 55.300 0.127 0.000 1.104 96 M CB -0.274 32.382 32.600 0.094 0.000 1.409 96 M HN 0.502 nan 8.290 nan 0.000 0.467 97 D N -0.037 120.363 120.400 0.000 0.000 2.348 97 D HA 0.187 4.825 4.640 -0.003 0.000 0.211 97 D C 0.562 176.750 176.300 -0.186 0.000 0.998 97 D CA 0.300 54.273 54.000 -0.045 0.000 0.873 97 D CB 0.852 41.683 40.800 0.051 0.000 0.925 97 D HN 0.297 nan 8.370 nan 0.000 0.524 98 I N 1.716 122.194 120.570 -0.154 0.000 2.395 98 I HA 0.087 4.255 4.170 -0.003 0.000 0.289 98 I C 0.572 176.570 176.117 -0.198 0.000 1.023 98 I CA -0.125 61.121 61.300 -0.090 0.000 1.350 98 I CB 0.837 38.839 38.000 0.003 0.000 1.409 98 I HN -0.100 nan 8.210 nan 0.000 0.507 99 H N 3.274 122.454 119.070 0.185 0.000 2.824 99 H HA 0.364 4.919 4.556 -0.003 0.000 0.345 99 H C -0.271 175.152 175.328 0.158 0.000 1.252 99 H CA -0.838 55.337 56.048 0.211 0.000 1.246 99 H CB 1.336 31.194 29.762 0.161 0.000 1.908 99 H HN 0.381 nan 8.280 nan 0.000 0.601 100 T N 1.184 115.921 114.554 0.305 0.000 2.939 100 T HA 0.000 4.349 4.350 -0.003 0.000 0.319 100 T C 0.738 175.545 174.700 0.179 0.000 1.082 100 T CA 0.413 62.637 62.100 0.208 0.000 1.133 100 T CB 0.323 69.304 68.868 0.189 0.000 1.019 100 T HN 0.625 nan 8.240 nan 0.000 0.548 101 R N -0.903 119.693 120.500 0.161 0.000 3.749 101 R HA -0.140 4.198 4.340 -0.003 0.000 0.476 101 R C -0.287 176.081 176.300 0.114 0.000 0.814 101 R CA 1.429 57.615 56.100 0.144 0.000 1.494 101 R CB -1.728 28.644 30.300 0.120 0.000 2.164 101 R HN 0.585 nan 8.270 nan 0.000 0.473 102 D N 0.462 120.930 120.400 0.114 0.000 2.368 102 D HA 0.328 4.966 4.640 -0.003 0.000 0.240 102 D C 0.444 176.764 176.300 0.034 0.000 1.169 102 D CA 0.275 54.325 54.000 0.083 0.000 0.906 102 D CB 0.508 41.368 40.800 0.099 0.000 1.187 102 D HN 0.115 nan 8.370 nan 0.000 0.435 103 I N 0.691 121.265 120.570 0.006 0.000 2.493 103 I HA 0.375 4.544 4.170 -0.003 0.000 0.298 103 I C -0.618 175.455 176.117 -0.073 0.000 0.998 103 I CA -0.916 60.356 61.300 -0.045 0.000 1.137 103 I CB 1.828 39.798 38.000 -0.049 0.000 1.310 103 I HN -0.089 nan 8.210 nan 0.000 0.445 104 V N 6.753 126.575 119.914 -0.154 0.000 2.638 104 V HA 0.485 4.603 4.120 -0.003 0.000 0.306 104 V C -0.369 175.483 176.094 -0.405 0.000 1.052 104 V CA -0.469 61.695 62.300 -0.227 0.000 0.885 104 V CB 2.372 34.059 31.823 -0.226 0.000 0.999 104 V HN 0.468 nan 8.190 nan 0.000 0.424 105 I N 4.562 124.956 120.570 -0.294 0.000 2.406 105 I HA 0.479 4.648 4.170 -0.003 0.000 0.290 105 I C -1.061 174.978 176.117 -0.131 0.000 0.999 105 I CA -0.357 60.791 61.300 -0.252 0.000 1.124 105 I CB 1.617 39.550 38.000 -0.112 0.000 1.289 105 I HN 0.380 nan 8.210 nan 0.000 0.441 106 F N 3.734 123.730 119.950 0.076 0.000 2.411 106 F HA 0.218 4.743 4.527 -0.003 0.000 0.350 106 F C 1.712 177.535 175.800 0.039 0.000 1.114 106 F CA -1.061 57.002 58.000 0.105 0.000 1.135 106 F CB 1.150 40.284 39.000 0.223 0.000 1.120 106 F HN 0.524 nan 8.300 nan 0.000 0.495 107 T N -1.620 113.063 114.554 0.215 0.000 2.857 107 T HA 0.088 4.436 4.350 -0.003 0.000 0.266 107 T C 0.593 175.292 174.700 -0.001 0.000 1.048 107 T CA 0.984 63.123 62.100 0.065 0.000 1.139 107 T CB -0.213 68.688 68.868 0.054 0.000 0.874 107 T HN 0.527 nan 8.240 nan 0.000 0.455 108 S N -0.331 115.435 115.700 0.109 0.000 2.643 108 S HA 0.747 5.215 4.470 -0.003 0.000 0.270 108 S C -1.739 172.973 174.600 0.187 0.000 1.166 108 S CA -0.802 57.480 58.200 0.137 0.000 0.815 108 S CB 1.577 64.812 63.200 0.058 0.000 1.139 108 S HN 0.942 nan 8.310 nan 0.000 0.472 109 A N 0.476 123.425 122.820 0.215 0.000 2.446 109 A HA 0.822 5.140 4.320 -0.003 0.000 0.282 109 A C 0.306 177.939 177.584 0.082 0.000 1.102 109 A CA -0.248 51.826 52.037 0.061 0.000 0.737 109 A CB 0.582 19.541 19.000 -0.067 0.000 1.212 109 A HN 1.599 nan 8.150 nan 0.000 0.434 110 G N 0.428 109.359 108.800 0.218 0.000 2.684 110 G HA2 0.524 4.482 3.960 -0.003 0.000 0.255 110 G HA3 0.524 4.482 3.960 -0.003 0.000 0.255 110 G C 0.096 174.834 174.900 -0.270 0.000 1.219 110 G CA 0.707 45.923 45.100 0.194 0.000 0.901 110 G HN 1.208 nan 8.290 nan 0.000 0.548 111 T N -2.227 112.125 114.554 -0.338 0.000 2.786 111 T HA 0.322 4.670 4.350 -0.003 0.000 0.316 111 T C 0.348 174.866 174.700 -0.304 0.000 1.503 111 T CA -0.168 61.513 62.100 -0.699 0.000 1.019 111 T CB 0.891 69.517 68.868 -0.404 0.000 1.415 111 T HN 0.731 nan 8.240 nan 0.000 0.496 112 N N 0.571 119.106 118.700 -0.275 0.000 2.184 112 N HA 0.209 4.947 4.740 -0.003 0.000 0.206 112 N C 0.568 176.053 175.510 -0.042 0.000 1.151 112 N CA -0.602 52.446 53.050 -0.004 0.000 0.878 112 N CB 0.696 39.275 38.487 0.154 0.000 1.014 112 N HN 0.365 nan 8.380 nan 0.000 0.512 113 S N 0.836 116.474 115.700 -0.104 0.000 2.624 113 S HA 0.123 4.591 4.470 -0.003 0.000 0.263 113 S C 0.790 175.362 174.600 -0.046 0.000 1.287 113 S CA -0.345 57.810 58.200 -0.074 0.000 0.990 113 S CB 1.590 64.728 63.200 -0.104 0.000 0.950 113 S HN 0.250 nan 8.310 nan 0.000 0.561 114 K N 1.393 121.773 120.400 -0.034 0.000 2.358 114 K HA 0.341 4.659 4.320 -0.003 0.000 0.197 114 K C 1.470 178.057 176.600 -0.022 0.000 1.025 114 K CA -0.033 56.243 56.287 -0.018 0.000 1.104 114 K CB -0.089 32.404 32.500 -0.012 0.000 0.855 114 K HN 0.663 nan 8.250 nan 0.000 0.531 115 I N 1.193 121.737 120.570 -0.043 0.000 2.142 115 I HA -0.340 3.828 4.170 -0.003 0.000 0.240 115 I C 1.402 177.489 176.117 -0.049 0.000 1.078 115 I CA 1.605 62.874 61.300 -0.052 0.000 1.343 115 I CB -0.201 37.753 38.000 -0.077 0.000 1.046 115 I HN 0.301 nan 8.210 nan 0.000 0.405 116 N N 0.199 118.866 118.700 -0.055 0.000 2.244 116 N HA -0.130 4.608 4.740 -0.003 0.000 0.183 116 N C 1.861 177.417 175.510 0.076 0.000 1.016 116 N CA 0.612 53.633 53.050 -0.049 0.000 0.866 116 N CB -0.027 38.416 38.487 -0.073 0.000 0.980 116 N HN 0.292 nan 8.380 nan 0.000 0.430 117 R N 0.722 121.264 120.500 0.071 0.000 2.092 117 R HA -0.004 4.335 4.340 -0.003 0.000 0.231 117 R C 2.019 178.342 176.300 0.038 0.000 1.119 117 R CA 0.846 56.995 56.100 0.081 0.000 0.970 117 R CB -0.290 30.037 30.300 0.045 0.000 0.864 117 R HN 0.280 nan 8.270 nan 0.000 0.440 118 I N 0.548 121.127 120.570 0.015 0.000 2.226 118 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 118 I C 2.398 178.526 176.117 0.019 0.000 1.100 118 I CA 1.372 62.672 61.300 0.001 0.000 1.374 118 I CB -0.216 37.778 38.000 -0.011 0.000 1.057 118 I HN 0.105 nan 8.210 nan 0.000 0.413 119 R N -0.225 120.297 120.500 0.037 0.000 2.148 119 R HA -0.072 4.266 4.340 -0.003 0.000 0.227 119 R C 0.843 177.262 176.300 0.199 0.000 1.103 119 R CA 1.109 57.246 56.100 0.063 0.000 0.983 119 R CB -0.007 30.280 30.300 -0.021 0.000 0.874 119 R HN 0.264 nan 8.270 nan 0.000 0.451 120 F N 0.397 120.352 119.950 0.007 0.000 2.623 120 F HA 0.266 4.789 4.527 -0.007 0.000 0.361 120 F C -0.041 175.742 175.800 -0.029 0.000 1.469 120 F CA -0.520 57.522 58.000 0.069 0.000 1.126 120 F CB 0.326 39.463 39.000 0.229 0.000 1.221 120 F HN -0.121 nan 8.300 nan 0.000 0.536 121 M N 1.817 121.304 119.600 -0.189 0.000 2.436 121 M HA -0.349 4.130 4.480 -0.003 0.000 0.197 121 M C 0.452 176.377 176.300 -0.625 0.000 0.442 121 M CA 1.621 56.684 55.300 -0.396 0.000 0.473 121 M CB -1.236 31.086 32.600 -0.463 0.000 1.685 121 M HN 0.600 nan 8.290 nan 0.000 0.835 122 D N -1.466 118.747 120.400 -0.311 0.000 3.076 122 D HA -0.181 4.457 4.640 -0.003 0.000 0.218 122 D C -0.164 176.033 176.300 -0.172 0.000 1.156 122 D CA 1.641 55.513 54.000 -0.213 0.000 0.921 122 D CB -0.161 40.525 40.800 -0.191 0.000 1.113 122 D HN 0.749 nan 8.370 nan 0.000 0.418 123 H N -0.304 118.785 119.070 0.031 0.000 2.760 123 H HA 0.505 5.058 4.556 -0.004 0.000 0.301 123 H C -0.058 175.425 175.328 0.258 0.000 1.498 123 H CA -0.407 55.688 56.048 0.077 0.000 1.525 123 H CB 0.168 29.890 29.762 -0.067 0.000 1.771 123 H HN -0.049 nan 8.280 nan 0.000 0.827 124 D N 0.607 121.255 120.400 0.413 0.000 2.380 124 D HA 0.094 4.733 4.640 -0.003 0.000 0.230 124 D C -0.563 175.936 176.300 0.331 0.000 1.154 124 D CA -0.038 54.144 54.000 0.304 0.000 0.859 124 D CB -0.262 40.638 40.800 0.167 0.000 1.045 124 D HN 0.268 nan 8.370 nan 0.000 0.495 125 Y N 4.036 124.423 120.300 0.144 0.000 2.316 125 Y HA 0.315 4.862 4.550 -0.004 0.000 0.331 125 Y C -1.828 174.022 175.900 -0.083 0.000 1.083 125 Y CA -1.897 56.097 58.100 -0.176 0.000 1.206 125 Y CB 1.063 39.353 38.460 -0.284 0.000 1.195 125 Y HN 0.254 nan 8.280 nan 0.000 0.497 126 P HA 0.268 nan 4.420 nan 0.000 0.284 126 P C -1.302 176.085 177.300 0.146 0.000 1.432 126 P CA -0.310 62.774 63.100 -0.027 0.000 0.929 126 P CB 0.741 32.357 31.700 -0.140 0.000 1.158 127 A N 3.754 126.747 122.820 0.287 0.000 2.473 127 A HA 0.409 4.727 4.320 -0.003 0.000 0.282 127 A C 0.317 178.111 177.584 0.350 0.000 1.163 127 A CA 0.362 52.624 52.037 0.375 0.000 0.827 127 A CB -0.558 18.606 19.000 0.273 0.000 1.098 127 A HN 0.473 nan 8.150 nan 0.000 0.515 128 T N 2.190 116.855 114.554 0.184 0.000 2.841 128 T HA 0.613 4.962 4.350 -0.003 0.000 0.283 128 T C 0.320 174.659 174.700 -0.601 0.000 1.000 128 T CA 0.097 62.115 62.100 -0.137 0.000 0.977 128 T CB 1.667 70.486 68.868 -0.081 0.000 0.979 128 T HN 0.987 nan 8.240 nan 0.000 0.446 129 A N 2.507 124.733 122.820 -0.990 0.000 2.407 129 A HA 0.551 4.870 4.320 -0.003 0.000 0.248 129 A C 0.662 178.034 177.584 -0.353 0.000 1.082 129 A CA -0.524 50.895 52.037 -1.031 0.000 0.785 129 A CB -0.001 18.531 19.000 -0.780 0.000 1.020 129 A HN 0.779 nan 8.150 nan 0.000 0.489 130 S N 1.280 116.858 115.700 -0.204 0.000 2.544 130 S HA 0.030 4.498 4.470 -0.003 0.000 0.290 130 S C 0.825 175.428 174.600 0.004 0.000 1.276 130 S CA -0.066 58.107 58.200 -0.045 0.000 1.075 130 S CB -0.167 63.031 63.200 -0.004 0.000 0.849 130 S HN 0.683 nan 8.310 nan 0.000 0.494 131 F N 3.602 123.501 119.950 -0.086 0.000 2.087 131 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 131 F C 1.692 177.464 175.800 -0.046 0.000 1.100 131 F CA 2.050 60.011 58.000 -0.065 0.000 1.226 131 F CB -0.412 38.555 39.000 -0.054 0.000 0.983 131 F HN 0.559 nan 8.300 nan 0.000 0.479 132 D N 0.196 120.525 120.400 -0.118 0.000 2.106 132 D HA -0.197 4.442 4.640 -0.003 0.000 0.191 132 D C 2.559 178.750 176.300 -0.180 0.000 0.997 132 D CA 2.086 55.976 54.000 -0.184 0.000 0.834 132 D CB -0.859 39.916 40.800 -0.042 0.000 0.956 132 D HN 0.272 nan 8.370 nan 0.000 0.448 133 V N 0.851 120.707 119.914 -0.098 0.000 2.287 133 V HA -0.235 3.884 4.120 -0.003 0.000 0.248 133 V C 2.717 178.748 176.094 -0.105 0.000 1.053 133 V CA 1.189 63.448 62.300 -0.068 0.000 1.027 133 V CB -0.624 31.189 31.823 -0.016 0.000 0.646 133 V HN 0.052 nan 8.190 nan 0.000 0.447 134 V N -1.103 118.729 119.914 -0.137 0.000 2.252 134 V HA -0.353 3.765 4.120 -0.003 0.000 0.249 134 V C 2.572 178.554 176.094 -0.187 0.000 1.056 134 V CA 2.396 64.612 62.300 -0.139 0.000 1.022 134 V CB -0.956 30.796 31.823 -0.118 0.000 0.641 134 V HN 0.642 nan 8.190 nan 0.000 0.445 135 C N 0.010 119.118 119.300 -0.319 0.000 2.388 135 C HA -0.207 4.251 4.460 -0.003 0.000 0.277 135 C C 3.160 178.046 174.990 -0.174 0.000 1.210 135 C CA 1.160 59.999 59.018 -0.298 0.000 1.743 135 C CB -1.405 26.069 27.740 -0.444 0.000 2.047 135 C HN 0.671 nan 8.230 nan 0.000 0.458 136 A N -0.089 122.640 122.820 -0.151 0.000 1.915 136 A HA -0.240 4.079 4.320 -0.003 0.000 0.220 136 A C 2.075 179.610 177.584 -0.081 0.000 1.198 136 A CA 2.167 54.149 52.037 -0.092 0.000 0.647 136 A CB -0.790 18.169 19.000 -0.067 0.000 0.825 136 A HN 0.670 nan 8.150 nan 0.000 0.456 137 L N -0.936 120.235 121.223 -0.088 0.000 2.093 137 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 137 L C 2.502 179.326 176.870 -0.076 0.000 1.085 137 L CA 0.908 55.700 54.840 -0.080 0.000 0.755 137 L CB -0.399 41.613 42.059 -0.079 0.000 0.904 137 L HN 0.270 nan 8.230 nan 0.000 0.435 138 V N -0.418 119.447 119.914 -0.082 0.000 2.379 138 V HA -0.238 3.881 4.120 -0.003 0.000 0.245 138 V C 1.997 178.057 176.094 -0.056 0.000 1.044 138 V CA 1.706 63.965 62.300 -0.068 0.000 1.036 138 V CB -0.415 31.365 31.823 -0.072 0.000 0.664 138 V HN 0.409 nan 8.190 nan 0.000 0.453 139 D N 0.530 120.893 120.400 -0.062 0.000 2.144 139 D HA -0.070 4.568 4.640 -0.003 0.000 0.200 139 D C 2.235 178.513 176.300 -0.037 0.000 0.978 139 D CA 1.506 55.479 54.000 -0.046 0.000 0.833 139 D CB -0.348 40.423 40.800 -0.047 0.000 0.961 139 D HN 0.411 nan 8.370 nan 0.000 0.470 140 A N 1.156 123.950 122.820 -0.043 0.000 1.908 140 A HA -0.089 4.230 4.320 -0.003 0.000 0.218 140 A C 2.314 179.876 177.584 -0.036 0.000 1.181 140 A CA 2.332 54.346 52.037 -0.039 0.000 0.627 140 A CB -0.759 18.209 19.000 -0.053 0.000 0.818 140 A HN 0.240 nan 8.150 nan 0.000 0.445 141 A N -0.481 122.313 122.820 -0.042 0.000 1.930 141 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 141 A C 2.133 179.703 177.584 -0.023 0.000 1.175 141 A CA 1.949 53.965 52.037 -0.036 0.000 0.627 141 A CB -0.412 18.563 19.000 -0.041 0.000 0.815 141 A HN 0.570 nan 8.150 nan 0.000 0.443 142 K N -0.138 120.248 120.400 -0.023 0.000 2.001 142 K HA -0.160 4.159 4.320 -0.003 0.000 0.208 142 K C 1.905 178.499 176.600 -0.010 0.000 1.048 142 K CA 1.564 57.842 56.287 -0.015 0.000 0.932 142 K CB -0.216 32.273 32.500 -0.017 0.000 0.715 142 K HN 0.579 nan 8.250 nan 0.000 0.437 143 E N 0.437 120.630 120.200 -0.012 0.000 2.160 143 E HA -0.178 4.171 4.350 -0.003 0.000 0.195 143 E C 1.710 178.308 176.600 -0.003 0.000 0.991 143 E CA 0.948 57.344 56.400 -0.006 0.000 0.810 143 E CB 0.010 29.706 29.700 -0.006 0.000 0.742 143 E HN 0.352 nan 8.360 nan 0.000 0.466 144 L N 0.858 122.077 121.223 -0.006 0.000 2.612 144 L HA 0.048 4.387 4.340 -0.003 0.000 0.230 144 L C 0.571 177.442 176.870 0.000 0.000 1.140 144 L CA -0.115 54.723 54.840 -0.002 0.000 0.896 144 L CB -0.380 41.674 42.059 -0.008 0.000 1.065 144 L HN 0.231 nan 8.230 nan 0.000 0.447 145 N N 1.640 120.340 118.700 -0.001 0.000 2.699 145 N HA -0.215 4.523 4.740 -0.003 0.000 0.256 145 N C -0.492 175.020 175.510 0.003 0.000 0.993 145 N CA 0.217 53.268 53.050 0.002 0.000 0.759 145 N CB -0.528 37.962 38.487 0.005 0.000 0.906 145 N HN 0.323 nan 8.380 nan 0.000 0.541 146 I N 1.288 121.857 120.570 -0.002 0.000 2.433 146 I HA 0.397 4.565 4.170 -0.003 0.000 0.292 146 I C -1.964 174.151 176.117 -0.002 0.000 1.001 146 I CA -1.921 59.379 61.300 0.000 0.000 1.119 146 I CB 1.790 39.787 38.000 -0.005 0.000 1.289 146 I HN -0.020 nan 8.210 nan 0.000 0.438 147 P HA 0.359 nan 4.420 nan 0.000 0.275 147 P C -1.135 176.165 177.300 -0.001 0.000 1.227 147 P CA -0.252 62.852 63.100 0.006 0.000 0.781 147 P CB 1.439 33.150 31.700 0.019 0.000 0.906 148 A N 2.598 125.413 122.820 -0.008 0.000 2.459 148 A HA 0.562 4.880 4.320 -0.003 0.000 0.296 148 A C -0.608 176.967 177.584 -0.015 0.000 1.039 148 A CA -0.733 51.290 52.037 -0.023 0.000 0.698 148 A CB 1.319 20.294 19.000 -0.040 0.000 1.261 148 A HN 0.412 nan 8.150 nan 0.000 0.405 149 K N 0.399 120.791 120.400 -0.014 0.000 2.098 149 K HA 0.714 5.033 4.320 -0.003 0.000 0.258 149 K C -1.025 175.574 176.600 -0.002 0.000 0.973 149 K CA -0.404 55.884 56.287 0.002 0.000 0.898 149 K CB 1.929 34.442 32.500 0.021 0.000 1.057 149 K HN 0.419 nan 8.250 nan 0.000 0.447 150 V N 1.764 121.690 119.914 0.020 0.000 2.525 150 V HA 0.795 4.914 4.120 -0.003 0.000 0.299 150 V C 0.075 176.210 176.094 0.068 0.000 1.034 150 V CA -0.418 61.903 62.300 0.034 0.000 0.863 150 V CB 1.267 33.100 31.823 0.018 0.000 0.999 150 V HN 1.018 nan 8.190 nan 0.000 0.423 151 G N 4.224 113.100 108.800 0.127 0.000 2.323 151 G HA2 0.282 4.240 3.960 -0.003 0.000 0.291 151 G HA3 0.282 4.240 3.960 -0.003 0.000 0.291 151 G C -1.555 173.467 174.900 0.203 0.000 1.278 151 G CA -1.020 44.153 45.100 0.122 0.000 0.860 151 G HN 0.519 nan 8.290 nan 0.000 0.504 152 K N -0.046 120.387 120.400 0.055 0.000 2.270 152 K HA 0.527 4.845 4.320 -0.003 0.000 0.276 152 K C 0.588 177.203 176.600 0.025 0.000 1.023 152 K CA 0.211 56.471 56.287 -0.045 0.000 0.955 152 K CB 1.419 33.647 32.500 -0.453 0.000 0.975 152 K HN 0.694 nan 8.250 nan 0.000 0.471 153 G N 1.184 109.805 108.800 -0.298 0.000 2.613 153 G HA2 0.584 4.542 3.960 -0.003 0.000 0.303 153 G HA3 0.584 4.542 3.960 -0.003 0.000 0.303 153 G C -1.625 173.333 174.900 0.096 0.000 1.312 153 G CA -0.476 44.283 45.100 -0.567 0.000 1.036 153 G HN 0.470 nan 8.290 nan 0.000 0.513 154 F N 0.206 120.048 119.950 -0.179 0.000 2.562 154 F HA 0.536 5.061 4.527 -0.003 0.000 0.319 154 F C -0.198 175.496 175.800 -0.177 0.000 1.154 154 F CA -0.867 57.036 58.000 -0.161 0.000 0.931 154 F CB 2.225 41.038 39.000 -0.311 0.000 1.198 154 F HN 0.283 nan 8.300 nan 0.000 0.444 155 S N 4.158 119.415 115.700 -0.739 0.000 2.415 155 S HA 0.246 4.714 4.470 -0.003 0.000 0.313 155 S C 0.039 174.187 174.600 -0.753 0.000 1.067 155 S CA -0.384 57.480 58.200 -0.561 0.000 1.099 155 S CB 0.836 63.785 63.200 -0.418 0.000 0.991 155 S HN 0.710 nan 8.310 nan 0.000 0.491 156 T N 1.509 115.843 114.554 -0.365 0.000 2.909 156 T HA 0.180 4.528 4.350 -0.003 0.000 0.289 156 T C 0.568 175.211 174.700 -0.094 0.000 1.005 156 T CA -0.519 61.496 62.100 -0.141 0.000 1.084 156 T CB 0.683 69.634 68.868 0.138 0.000 0.975 156 T HN 0.391 nan 8.240 nan 0.000 0.509 157 D N 1.749 122.119 120.400 -0.051 0.000 2.333 157 D HA 0.170 4.808 4.640 -0.003 0.000 0.208 157 D C -0.383 175.940 176.300 0.038 0.000 0.984 157 D CA 0.449 54.438 54.000 -0.018 0.000 0.873 157 D CB 0.175 40.963 40.800 -0.020 0.000 0.935 157 D HN 0.167 nan 8.370 nan 0.000 0.521 158 L N 0.947 122.207 121.223 0.061 0.000 2.401 158 L HA 0.215 4.553 4.340 -0.003 0.000 0.263 158 L C 0.547 177.465 176.870 0.079 0.000 1.004 158 L CA -0.726 54.171 54.840 0.096 0.000 0.881 158 L CB 0.816 42.929 42.059 0.091 0.000 1.219 158 L HN -0.136 nan 8.230 nan 0.000 0.441 159 F N 3.542 123.452 119.950 -0.067 0.000 2.087 159 F HA -0.206 4.319 4.527 -0.003 0.000 0.299 159 F C 0.510 176.117 175.800 -0.322 0.000 1.100 159 F CA 1.552 59.419 58.000 -0.222 0.000 1.226 159 F CB 0.024 38.819 39.000 -0.341 0.000 0.983 159 F HN 0.364 nan 8.300 nan 0.000 0.479 160 Y N 1.445 121.850 120.300 0.174 0.000 2.650 160 Y HA 0.177 4.726 4.550 -0.003 0.000 0.343 160 Y C 0.104 176.016 175.900 0.020 0.000 1.078 160 Y CA -0.949 57.188 58.100 0.063 0.000 1.356 160 Y CB -0.516 38.029 38.460 0.141 0.000 1.204 160 Y HN -0.057 nan 8.280 nan 0.000 0.508 161 N N 5.401 124.133 118.700 0.054 0.000 2.408 161 N HA 0.130 4.868 4.740 -0.003 0.000 0.257 161 N C -1.540 173.997 175.510 0.044 0.000 1.064 161 N CA -1.960 51.110 53.050 0.034 0.000 0.952 161 N CB 1.263 39.734 38.487 -0.026 0.000 1.093 161 N HN 0.297 nan 8.380 nan 0.000 0.490 162 P HA -0.064 nan 4.420 nan 0.000 0.225 162 P C -0.439 176.871 177.300 0.016 0.000 1.156 162 P CA 0.783 63.906 63.100 0.038 0.000 0.787 162 P CB 0.419 32.142 31.700 0.039 0.000 0.802 163 Q N 0.632 120.435 119.800 0.004 0.000 2.452 163 Q HA 0.106 4.445 4.340 -0.003 0.000 0.230 163 Q C 1.106 177.086 176.000 -0.032 0.000 1.180 163 Q CA 0.064 55.858 55.803 -0.015 0.000 0.914 163 Q CB 0.293 29.017 28.738 -0.024 0.000 1.408 163 Q HN 0.235 nan 8.270 nan 0.000 0.520 164 T N -1.289 113.252 114.554 -0.021 0.000 3.023 164 T HA -0.088 4.260 4.350 -0.003 0.000 0.266 164 T C 0.953 175.630 174.700 -0.038 0.000 1.093 164 T CA 0.692 62.777 62.100 -0.025 0.000 1.129 164 T CB 0.150 69.014 68.868 -0.006 0.000 0.899 164 T HN 0.428 nan 8.240 nan 0.000 0.491 165 E N 1.223 121.400 120.200 -0.039 0.000 2.358 165 E HA 0.188 4.536 4.350 -0.003 0.000 0.195 165 E C 1.793 178.349 176.600 -0.073 0.000 1.010 165 E CA 0.084 56.458 56.400 -0.043 0.000 0.856 165 E CB -0.557 29.126 29.700 -0.029 0.000 0.795 165 E HN 0.367 nan 8.360 nan 0.000 0.504 166 L N 0.819 121.977 121.223 -0.109 0.000 2.093 166 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 166 L C 2.147 178.878 176.870 -0.232 0.000 1.085 166 L CA 1.666 56.392 54.840 -0.190 0.000 0.755 166 L CB -0.697 41.215 42.059 -0.245 0.000 0.904 166 L HN 0.153 nan 8.230 nan 0.000 0.435 167 A N -1.173 121.537 122.820 -0.183 0.000 1.873 167 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 167 A C 2.224 179.738 177.584 -0.116 0.000 1.193 167 A CA 1.869 53.805 52.037 -0.169 0.000 0.629 167 A CB -0.671 18.263 19.000 -0.111 0.000 0.826 167 A HN 0.553 nan 8.150 nan 0.000 0.447 168 Q N -0.692 119.063 119.800 -0.074 0.000 2.224 168 Q HA -0.045 4.294 4.340 -0.003 0.000 0.203 168 Q C 2.112 178.093 176.000 -0.033 0.000 0.970 168 Q CA 0.770 56.547 55.803 -0.043 0.000 0.865 168 Q CB -0.383 28.337 28.738 -0.030 0.000 0.922 168 Q HN 0.729 nan 8.270 nan 0.000 0.445 169 L N -0.220 120.981 121.223 -0.036 0.000 2.017 169 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 169 L C 2.259 179.208 176.870 0.131 0.000 1.073 169 L CA 1.120 55.989 54.840 0.050 0.000 0.745 169 L CB -0.200 41.859 42.059 -0.001 0.000 0.894 169 L HN 0.305 nan 8.230 nan 0.000 0.432 170 M N -0.954 118.606 119.600 -0.068 0.000 2.296 170 M HA -0.216 4.263 4.480 -0.003 0.000 0.265 170 M C 1.743 178.144 176.300 0.169 0.000 1.064 170 M CA 1.561 56.827 55.300 -0.056 0.000 1.109 170 M CB -0.502 31.819 32.600 -0.466 0.000 1.396 170 M HN 0.273 nan 8.290 nan 0.000 0.430 171 N N 0.746 119.471 118.700 0.042 0.000 2.354 171 N HA -0.090 4.649 4.740 -0.003 0.000 0.179 171 N C 1.556 176.986 175.510 -0.133 0.000 1.021 171 N CA 0.999 54.056 53.050 0.012 0.000 0.887 171 N CB 0.083 38.572 38.487 0.004 0.000 0.974 171 N HN 0.153 nan 8.380 nan 0.000 0.437 172 K N -0.845 119.481 120.400 -0.124 0.000 2.097 172 K HA -0.044 4.274 4.320 -0.003 0.000 0.205 172 K C 0.452 176.756 176.600 -0.494 0.000 1.050 172 K CA 0.918 57.012 56.287 -0.322 0.000 0.938 172 K CB -0.109 32.222 32.500 -0.281 0.000 0.718 172 K HN 0.222 nan 8.250 nan 0.000 0.442 173 F N 0.472 120.372 119.950 -0.083 0.000 2.732 173 F HA 0.089 4.614 4.527 -0.002 0.000 0.303 173 F C -0.009 175.811 175.800 0.033 0.000 1.110 173 F CA 0.201 58.211 58.000 0.016 0.000 1.355 173 F CB 0.016 39.132 39.000 0.193 0.000 1.081 173 F HN 0.134 nan 8.300 nan 0.000 0.565 174 H N -1.410 117.781 119.070 0.201 0.000 2.770 174 H HA -0.206 4.348 4.556 -0.003 0.000 0.309 174 H C 0.050 175.436 175.328 0.097 0.000 1.206 174 H CA 0.139 56.257 56.048 0.116 0.000 1.147 174 H CB -2.266 27.523 29.762 0.044 0.000 1.422 174 H HN 0.151 nan 8.280 nan 0.000 0.420 175 F N -0.139 119.900 119.950 0.148 0.000 2.506 175 F HA -0.016 4.509 4.527 -0.003 0.000 0.351 175 F C 1.701 177.567 175.800 0.109 0.000 1.136 175 F CA -0.288 57.778 58.000 0.109 0.000 1.298 175 F CB 0.538 39.565 39.000 0.045 0.000 1.145 175 F HN -0.031 nan 8.300 nan 0.000 0.593 176 L N 2.090 123.489 121.223 0.295 0.000 2.130 176 L HA 0.336 4.675 4.340 -0.003 0.000 0.200 176 L C 0.779 177.775 176.870 0.210 0.000 1.075 176 L CA 1.001 55.985 54.840 0.240 0.000 0.768 176 L CB -0.845 41.376 42.059 0.270 0.000 0.933 176 L HN 0.668 nan 8.230 nan 0.000 0.451 177 A N -1.947 121.044 122.820 0.285 0.000 2.599 177 A HA 0.690 5.008 4.320 -0.003 0.000 0.290 177 A C -1.656 176.038 177.584 0.184 0.000 1.101 177 A CA -0.476 51.689 52.037 0.213 0.000 0.674 177 A CB 1.229 20.396 19.000 0.280 0.000 1.277 177 A HN -0.236 nan 8.150 nan 0.000 0.419 178 V N 1.579 121.565 119.914 0.121 0.000 2.448 178 V HA 0.655 4.774 4.120 -0.003 0.000 0.295 178 V C -0.190 175.970 176.094 0.110 0.000 1.025 178 V CA -0.221 62.144 62.300 0.107 0.000 0.859 178 V CB 1.192 33.052 31.823 0.062 0.000 0.988 178 V HN 1.166 nan 8.190 nan 0.000 0.431 179 E N 4.185 124.435 120.200 0.083 0.000 2.431 179 E HA 0.664 5.013 4.350 -0.003 0.000 0.240 179 E C -0.568 176.033 176.600 0.001 0.000 0.867 179 E CA -0.889 55.560 56.400 0.081 0.000 0.888 179 E CB 1.466 31.248 29.700 0.138 0.000 1.739 179 E HN 0.344 nan 8.360 nan 0.000 0.413 180 M N -0.295 119.299 119.600 -0.010 0.000 2.747 180 M HA 0.357 4.835 4.480 -0.003 0.000 0.402 180 M C -0.485 175.745 176.300 -0.116 0.000 1.238 180 M CA 0.217 55.482 55.300 -0.059 0.000 0.877 180 M CB 0.663 33.268 32.600 0.009 0.000 1.424 180 M HN 0.522 nan 8.290 nan 0.000 0.511 181 E N -1.037 119.065 120.200 -0.163 0.000 2.661 181 E HA 0.186 4.534 4.350 -0.003 0.000 0.202 181 E C 1.596 177.987 176.600 -0.349 0.000 0.911 181 E CA 0.251 56.502 56.400 -0.249 0.000 1.581 181 E CB 0.489 30.017 29.700 -0.287 0.000 1.667 181 E HN 0.071 nan 8.360 nan 0.000 0.911 182 S N 0.820 116.293 115.700 -0.377 0.000 2.402 182 S HA -0.084 4.384 4.470 -0.003 0.000 0.229 182 S C 2.000 176.099 174.600 -0.836 0.000 1.021 182 S CA 1.069 58.850 58.200 -0.699 0.000 0.974 182 S CB -0.147 62.715 63.200 -0.563 0.000 0.800 182 S HN 0.373 nan 8.310 nan 0.000 0.484 183 A N 1.107 123.653 122.820 -0.458 0.000 2.067 183 A HA 0.146 4.464 4.320 -0.003 0.000 0.219 183 A C 2.170 179.602 177.584 -0.254 0.000 1.158 183 A CA 1.438 53.303 52.037 -0.287 0.000 0.661 183 A CB -0.913 17.948 19.000 -0.231 0.000 0.801 183 A HN 0.513 nan 8.150 nan 0.000 0.452 184 G N -0.879 107.754 108.800 -0.279 0.000 2.464 184 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.217 184 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.217 184 G C 1.466 176.251 174.900 -0.191 0.000 1.138 184 G CA 0.702 45.674 45.100 -0.213 0.000 0.793 184 G HN 0.398 nan 8.290 nan 0.000 0.539 185 L N -0.650 120.401 121.223 -0.287 0.000 2.127 185 L HA 0.226 4.564 4.340 -0.003 0.000 0.203 185 L C 2.623 179.521 176.870 0.046 0.000 1.080 185 L CA 0.845 55.585 54.840 -0.167 0.000 0.768 185 L CB -0.257 41.629 42.059 -0.289 0.000 0.924 185 L HN 0.282 nan 8.230 nan 0.000 0.444 186 F N 0.757 120.716 119.950 0.015 0.000 2.102 186 F HA -0.138 4.388 4.527 -0.003 0.000 0.298 186 F C -0.165 175.638 175.800 0.005 0.000 1.105 186 F CA 0.545 58.567 58.000 0.036 0.000 1.239 186 F CB -1.691 37.339 39.000 0.050 0.000 0.991 186 F HN 0.197 nan 8.300 nan 0.000 0.474 187 P HA -0.144 nan 4.420 nan 0.000 0.218 187 P C 1.502 178.763 177.300 -0.064 0.000 1.149 187 P CA 1.417 64.415 63.100 -0.171 0.000 0.817 187 P CB -0.102 31.210 31.700 -0.645 0.000 0.785 188 I N -0.631 119.954 120.570 0.025 0.000 2.252 188 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 188 I C 2.334 178.531 176.117 0.134 0.000 1.102 188 I CA 1.338 62.722 61.300 0.140 0.000 1.385 188 I CB -0.789 37.344 38.000 0.221 0.000 1.064 188 I HN -0.079 nan 8.210 nan 0.000 0.414 189 A N 0.735 123.583 122.820 0.046 0.000 1.883 189 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 189 A C 1.945 179.430 177.584 -0.164 0.000 1.186 189 A CA 2.149 53.996 52.037 -0.317 0.000 0.624 189 A CB -0.657 18.298 19.000 -0.075 0.000 0.822 189 A HN 0.345 nan 8.150 nan 0.000 0.444 190 D N -0.320 120.068 120.400 -0.020 0.000 2.116 190 D HA -0.180 4.459 4.640 -0.003 0.000 0.193 190 D C 1.809 178.087 176.300 -0.037 0.000 0.998 190 D CA 1.605 55.607 54.000 0.003 0.000 0.836 190 D CB -0.603 40.254 40.800 0.095 0.000 0.951 190 D HN 0.381 nan 8.370 nan 0.000 0.449 191 L N -0.464 120.726 121.223 -0.055 0.000 2.187 191 L HA -0.180 4.158 4.340 -0.003 0.000 0.213 191 L C 1.263 177.931 176.870 -0.337 0.000 1.100 191 L CA 1.624 56.360 54.840 -0.173 0.000 0.765 191 L CB -0.436 41.508 42.059 -0.191 0.000 0.904 191 L HN 0.053 nan 8.230 nan 0.000 0.437 192 Y N -0.570 119.650 120.300 -0.133 0.000 2.507 192 Y HA 0.433 4.983 4.550 0.000 0.000 0.254 192 Y C 1.740 177.556 175.900 -0.140 0.000 1.171 192 Y CA 0.067 58.086 58.100 -0.135 0.000 1.238 192 Y CB 0.180 38.540 38.460 -0.167 0.000 1.148 192 Y HN 0.186 nan 8.280 nan 0.000 0.525 193 G N 0.423 109.199 108.800 -0.039 0.000 2.168 193 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.257 193 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.257 193 G C 0.393 175.267 174.900 -0.044 0.000 0.997 193 G CA 0.285 45.367 45.100 -0.029 0.000 0.708 193 G HN 0.623 nan 8.290 nan 0.000 0.520 194 A N -0.874 121.862 122.820 -0.140 0.000 2.352 194 A HA 0.969 5.287 4.320 -0.003 0.000 0.299 194 A C 0.519 178.033 177.584 -0.116 0.000 1.160 194 A CA -0.519 51.421 52.037 -0.162 0.000 0.933 194 A CB 0.948 19.706 19.000 -0.404 0.000 1.387 194 A HN 0.455 nan 8.150 nan 0.000 0.487 195 R N -1.467 119.034 120.500 0.002 0.000 2.778 195 R HA 0.724 5.062 4.340 -0.003 0.000 0.277 195 R C -0.915 175.495 176.300 0.182 0.000 0.977 195 R CA -0.347 55.795 56.100 0.071 0.000 0.950 195 R CB 2.264 32.611 30.300 0.078 0.000 1.165 195 R HN 0.964 nan 8.270 nan 0.000 0.474 196 A N 0.590 123.515 122.820 0.173 0.000 2.574 196 A HA 0.815 5.133 4.320 -0.003 0.000 0.297 196 A C -1.094 176.618 177.584 0.213 0.000 1.062 196 A CA -0.504 51.702 52.037 0.281 0.000 0.686 196 A CB 2.197 21.475 19.000 0.462 0.000 1.285 196 A HN 0.784 nan 8.150 nan 0.000 0.403 197 G N -1.265 107.705 108.800 0.283 0.000 2.727 197 G HA2 0.640 4.598 3.960 -0.003 0.000 0.289 197 G HA3 0.640 4.598 3.960 -0.003 0.000 0.289 197 G C -1.432 173.683 174.900 0.358 0.000 1.418 197 G CA -0.006 45.239 45.100 0.243 0.000 0.818 197 G HN 1.912 nan 8.290 nan 0.000 0.486 198 C N 0.367 119.847 119.300 0.300 0.000 2.752 198 C HA 0.782 5.240 4.460 -0.003 0.000 0.360 198 C C -0.997 173.993 174.990 -0.001 0.000 1.081 198 C CA -0.638 58.517 59.018 0.229 0.000 1.272 198 C CB -0.153 27.870 27.740 0.471 0.000 1.754 198 C HN 0.838 nan 8.230 nan 0.000 0.483 199 I N 5.686 126.203 120.570 -0.088 0.000 2.545 199 I HA 0.768 4.936 4.170 -0.003 0.000 0.292 199 I C -0.724 175.257 176.117 -0.227 0.000 1.040 199 I CA 0.020 61.197 61.300 -0.205 0.000 1.068 199 I CB 1.421 39.333 38.000 -0.147 0.000 1.251 199 I HN 0.791 nan 8.210 nan 0.000 0.424 200 C N 4.119 123.233 119.300 -0.310 0.000 2.712 200 C HA 0.656 5.115 4.460 -0.003 0.000 0.308 200 C C -0.034 174.829 174.990 -0.212 0.000 1.201 200 C CA -0.391 58.475 59.018 -0.253 0.000 1.554 200 C CB 2.023 29.615 27.740 -0.247 0.000 2.117 200 C HN 0.749 nan 8.230 nan 0.000 0.480 201 T N 1.591 116.012 114.554 -0.221 0.000 2.797 201 T HA 0.542 4.890 4.350 -0.003 0.000 0.279 201 T C -0.600 174.064 174.700 -0.060 0.000 0.991 201 T CA -0.277 61.738 62.100 -0.142 0.000 0.979 201 T CB 0.614 69.392 68.868 -0.150 0.000 0.943 201 T HN 0.495 nan 8.240 nan 0.000 0.444 202 V N 6.097 126.024 119.914 0.022 0.000 2.446 202 V HA 0.170 4.288 4.120 -0.003 0.000 0.276 202 V C 1.596 177.766 176.094 0.127 0.000 1.030 202 V CA 0.573 62.911 62.300 0.063 0.000 1.033 202 V CB 0.486 32.351 31.823 0.069 0.000 0.993 202 V HN 1.093 nan 8.190 nan 0.000 0.477 203 S N 2.121 117.901 115.700 0.133 0.000 2.492 203 S HA 0.131 4.599 4.470 -0.003 0.000 0.218 203 S C 0.342 175.037 174.600 0.158 0.000 1.016 203 S CA 0.160 58.472 58.200 0.187 0.000 0.916 203 S CB 0.155 63.484 63.200 0.215 0.000 0.791 203 S HN 0.890 nan 8.310 nan 0.000 0.513 204 D N -0.787 119.688 120.400 0.125 0.000 2.648 204 D HA 0.176 4.815 4.640 -0.003 0.000 0.244 204 D C -1.712 174.629 176.300 0.068 0.000 1.244 204 D CA -0.514 53.559 54.000 0.121 0.000 0.772 204 D CB 0.631 41.506 40.800 0.124 0.000 1.379 204 D HN 0.107 nan 8.370 nan 0.000 0.428 205 H N 0.785 119.839 119.070 -0.028 0.000 2.463 205 H HA 0.341 4.895 4.556 -0.003 0.000 0.332 205 H C 0.746 175.980 175.328 -0.157 0.000 1.127 205 H CA -0.467 55.483 56.048 -0.163 0.000 1.238 205 H CB 2.050 31.548 29.762 -0.439 0.000 1.478 205 H HN 0.564 nan 8.280 nan 0.000 0.499 206 I N 1.785 122.290 120.570 -0.108 0.000 3.603 206 I HA 0.087 4.255 4.170 -0.003 0.000 0.297 206 I C 0.337 176.469 176.117 0.024 0.000 1.269 206 I CA 0.472 61.736 61.300 -0.060 0.000 1.361 206 I CB 0.322 38.237 38.000 -0.141 0.000 1.063 206 I HN 0.331 nan 8.210 nan 0.000 0.448 207 L N 1.240 122.560 121.223 0.162 0.000 2.693 207 L HA 0.340 4.679 4.340 -0.003 0.000 0.235 207 L C -0.444 176.456 176.870 0.050 0.000 1.127 207 L CA -0.259 54.643 54.840 0.103 0.000 0.914 207 L CB -0.245 41.905 42.059 0.152 0.000 1.193 207 L HN 0.554 nan 8.230 nan 0.000 0.502 208 H N -3.903 115.205 119.070 0.064 0.000 3.024 208 H HA 0.237 4.792 4.556 -0.003 0.000 0.324 208 H C -0.736 174.606 175.328 0.024 0.000 1.347 208 H CA -1.094 54.915 56.048 -0.064 0.000 1.182 208 H CB 0.353 30.011 29.762 -0.175 0.000 1.889 208 H HN 0.071 nan 8.280 nan 0.000 0.528 209 H N 0.674 119.863 119.070 0.199 0.000 2.705 209 H HA 0.429 4.983 4.556 -0.003 0.000 0.291 209 H C -0.753 174.687 175.328 0.186 0.000 1.085 209 H CA -0.540 55.600 56.048 0.154 0.000 1.357 209 H CB 1.150 30.978 29.762 0.110 0.000 1.419 209 H HN 0.703 nan 8.280 nan 0.000 0.462 210 E N 2.102 122.486 120.200 0.306 0.000 3.466 210 E HA 0.051 4.399 4.350 -0.003 0.000 0.265 210 E C 0.007 176.726 176.600 0.198 0.000 1.291 210 E CA -0.815 55.742 56.400 0.261 0.000 1.226 210 E CB 0.717 30.580 29.700 0.272 0.000 1.404 210 E HN 0.758 nan 8.360 nan 0.000 0.697 211 E N 0.846 121.140 120.200 0.157 0.000 2.207 211 E HA 0.156 4.504 4.350 -0.003 0.000 0.250 211 E C -0.575 176.085 176.600 0.099 0.000 0.890 211 E CA -0.293 56.174 56.400 0.113 0.000 0.749 211 E CB 1.460 31.212 29.700 0.086 0.000 1.193 211 E HN 0.368 nan 8.360 nan 0.000 0.423 212 T N 2.122 116.729 114.554 0.088 0.000 3.040 212 T HA 0.098 4.446 4.350 -0.003 0.000 0.266 212 T C 0.342 175.067 174.700 0.042 0.000 1.005 212 T CA 0.986 63.133 62.100 0.078 0.000 0.906 212 T CB -0.258 68.669 68.868 0.099 0.000 1.082 212 T HN 0.830 nan 8.240 nan 0.000 0.531 213 T N 0.180 114.754 114.554 0.034 0.000 0.541 213 T HA -0.233 4.115 4.350 -0.003 0.000 0.774 213 T C 0.739 175.438 174.700 -0.002 0.000 0.992 213 T CA 0.334 62.441 62.100 0.012 0.000 4.077 213 T CB -1.336 67.534 68.868 0.002 0.000 2.303 213 T HN 0.778 nan 8.240 nan 0.000 0.398 214 A N -0.007 122.803 122.820 -0.017 0.000 2.594 214 A HA 0.582 4.901 4.320 -0.003 0.000 0.287 214 A C 1.299 178.850 177.584 -0.055 0.000 1.227 214 A CA 0.640 52.659 52.037 -0.029 0.000 0.952 214 A CB -0.109 18.879 19.000 -0.019 0.000 1.161 214 A HN 0.765 nan 8.150 nan 0.000 0.524 215 E N -0.740 119.418 120.200 -0.071 0.000 2.560 215 E HA 0.031 4.379 4.350 -0.003 0.000 0.190 215 E C -0.866 175.658 176.600 -0.127 0.000 0.956 215 E CA 0.266 56.607 56.400 -0.097 0.000 1.515 215 E CB 0.685 30.346 29.700 -0.065 0.000 1.930 215 E HN 0.600 nan 8.360 nan 0.000 0.939 216 E N 1.199 121.340 120.200 -0.098 0.000 2.914 216 E HA 0.338 4.687 4.350 -0.003 0.000 0.246 216 E C -0.402 176.172 176.600 -0.043 0.000 1.146 216 E CA -0.200 56.151 56.400 -0.081 0.000 0.803 216 E CB 1.826 31.509 29.700 -0.028 0.000 1.409 216 E HN 0.107 nan 8.360 nan 0.000 0.392 217 R N 0.710 121.160 120.500 -0.084 0.000 3.982 217 R HA -0.337 4.002 4.340 -0.003 0.000 0.360 217 R C 1.436 177.479 176.300 -0.428 0.000 0.241 217 R CA 2.050 57.886 56.100 -0.440 0.000 1.177 217 R CB -0.822 29.191 30.300 -0.479 0.000 1.024 217 R HN 0.449 nan 8.270 nan 0.000 0.550 218 Q N 0.009 119.525 119.800 -0.473 0.000 2.146 218 Q HA -0.329 4.010 4.340 -0.003 0.000 0.217 218 Q C 1.790 177.782 176.000 -0.013 0.000 1.023 218 Q CA 2.537 58.196 55.803 -0.241 0.000 0.903 218 Q CB -0.828 27.817 28.738 -0.154 0.000 0.990 218 Q HN 0.610 nan 8.270 nan 0.000 0.413 219 N N -0.504 118.196 118.700 -0.001 0.000 2.223 219 N HA -0.120 4.618 4.740 -0.003 0.000 0.185 219 N C 1.667 177.240 175.510 0.104 0.000 1.016 219 N CA 1.118 54.198 53.050 0.051 0.000 0.863 219 N CB 0.086 38.591 38.487 0.031 0.000 0.983 219 N HN 0.075 nan 8.380 nan 0.000 0.429 220 S N -0.889 114.904 115.700 0.154 0.000 2.470 220 S HA 0.150 4.618 4.470 -0.003 0.000 0.222 220 S C 1.452 176.221 174.600 0.281 0.000 1.024 220 S CA -0.048 58.269 58.200 0.194 0.000 0.931 220 S CB -0.121 63.196 63.200 0.194 0.000 0.791 220 S HN 0.302 nan 8.310 nan 0.000 0.513 221 F N 1.730 121.692 119.950 0.020 0.000 2.171 221 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 221 F C 2.777 178.593 175.800 0.026 0.000 1.090 221 F CA 0.591 58.601 58.000 0.017 0.000 1.293 221 F CB -0.048 38.965 39.000 0.022 0.000 1.013 221 F HN 0.186 nan 8.300 nan 0.000 0.486 222 Q N 0.473 120.426 119.800 0.255 0.000 2.050 222 Q HA -0.194 4.144 4.340 -0.003 0.000 0.202 222 Q C 1.671 177.732 176.000 0.102 0.000 0.980 222 Q CA 1.518 57.444 55.803 0.205 0.000 0.840 222 Q CB -1.034 27.816 28.738 0.186 0.000 0.898 222 Q HN 0.580 nan 8.270 nan 0.000 0.424 223 N N 0.363 119.108 118.700 0.075 0.000 2.084 223 N HA -0.140 4.598 4.740 -0.003 0.000 0.190 223 N C 1.880 177.366 175.510 -0.041 0.000 1.030 223 N CA 1.146 54.207 53.050 0.017 0.000 0.849 223 N CB -0.157 38.347 38.487 0.028 0.000 1.012 223 N HN 0.188 nan 8.380 nan 0.000 0.423 224 M N 0.689 120.265 119.600 -0.040 0.000 2.082 224 M HA -0.231 4.247 4.480 -0.003 0.000 0.258 224 M C 1.962 178.176 176.300 -0.143 0.000 1.069 224 M CA 1.664 56.907 55.300 -0.097 0.000 1.102 224 M CB -0.064 32.462 32.600 -0.123 0.000 1.336 224 M HN 0.189 nan 8.290 nan 0.000 0.404 225 M N -0.108 119.404 119.600 -0.147 0.000 2.159 225 M HA -0.231 4.248 4.480 -0.003 0.000 0.263 225 M C 2.050 178.083 176.300 -0.445 0.000 1.063 225 M CA 1.765 56.901 55.300 -0.273 0.000 1.110 225 M CB -0.325 32.140 32.600 -0.226 0.000 1.374 225 M HN 0.231 nan 8.290 nan 0.000 0.411 226 K N 0.373 120.555 120.400 -0.363 0.000 2.057 226 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 226 K C 1.824 178.280 176.600 -0.239 0.000 1.050 226 K CA 1.231 57.317 56.287 -0.336 0.000 0.935 226 K CB -0.191 32.216 32.500 -0.155 0.000 0.715 226 K HN 0.310 nan 8.250 nan 0.000 0.439 227 I N 1.135 121.603 120.570 -0.169 0.000 2.142 227 I HA -0.300 3.869 4.170 -0.003 0.000 0.240 227 I C 2.548 178.570 176.117 -0.159 0.000 1.078 227 I CA 1.176 62.398 61.300 -0.131 0.000 1.343 227 I CB -0.472 37.468 38.000 -0.101 0.000 1.046 227 I HN 0.141 nan 8.210 nan 0.000 0.405 228 A N 1.141 123.849 122.820 -0.187 0.000 1.884 228 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 228 A C 2.312 179.759 177.584 -0.229 0.000 1.197 228 A CA 1.841 53.769 52.037 -0.182 0.000 0.637 228 A CB -1.104 17.787 19.000 -0.182 0.000 0.827 228 A HN 0.390 nan 8.150 nan 0.000 0.450 229 L N -0.746 120.251 121.223 -0.377 0.000 2.012 229 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 229 L C 2.756 179.420 176.870 -0.343 0.000 1.073 229 L CA 1.531 56.027 54.840 -0.575 0.000 0.748 229 L CB -0.581 40.763 42.059 -1.191 0.000 0.891 229 L HN 0.364 nan 8.230 nan 0.000 0.431 230 E N 0.120 120.204 120.200 -0.193 0.000 2.077 230 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 230 E C 2.296 178.877 176.600 -0.032 0.000 0.989 230 E CA 1.435 57.826 56.400 -0.016 0.000 0.800 230 E CB -0.309 29.388 29.700 -0.005 0.000 0.746 230 E HN 0.499 nan 8.360 nan 0.000 0.452 231 A N 1.525 124.302 122.820 -0.071 0.000 1.902 231 A HA -0.075 4.244 4.320 -0.003 0.000 0.217 231 A C 2.432 179.992 177.584 -0.041 0.000 1.181 231 A CA 2.019 54.023 52.037 -0.055 0.000 0.623 231 A CB -0.564 18.395 19.000 -0.069 0.000 0.818 231 A HN 0.267 nan 8.150 nan 0.000 0.443 232 A N -0.597 122.185 122.820 -0.064 0.000 1.972 232 A HA -0.047 4.271 4.320 -0.003 0.000 0.219 232 A C 1.924 179.484 177.584 -0.040 0.000 1.169 232 A CA 1.674 53.684 52.037 -0.045 0.000 0.635 232 A CB -0.468 18.484 19.000 -0.081 0.000 0.810 232 A HN 0.389 nan 8.150 nan 0.000 0.446 233 I N 0.010 120.560 120.570 -0.032 0.000 2.439 233 I HA -0.154 4.014 4.170 -0.003 0.000 0.251 233 I C 2.191 178.309 176.117 0.003 0.000 1.139 233 I CA 1.329 62.605 61.300 -0.039 0.000 1.438 233 I CB -0.415 37.613 38.000 0.046 0.000 1.085 233 I HN 0.291 nan 8.210 nan 0.000 0.427 234 K N 0.047 120.459 120.400 0.019 0.000 2.057 234 K HA -0.009 4.309 4.320 -0.003 0.000 0.206 234 K C 0.553 177.197 176.600 0.074 0.000 1.050 234 K CA 0.720 57.031 56.287 0.040 0.000 0.935 234 K CB -0.324 32.185 32.500 0.015 0.000 0.715 234 K HN 0.186 nan 8.250 nan 0.000 0.439 235 L N 1.364 122.628 121.223 0.068 0.000 2.360 235 L HA 0.099 4.437 4.340 -0.003 0.000 0.276 235 L C -0.021 176.987 176.870 0.231 0.000 1.121 235 L CA 0.172 55.075 54.840 0.105 0.000 0.845 235 L CB 0.327 42.434 42.059 0.079 0.000 1.143 235 L HN 0.323 nan 8.230 nan 0.000 0.452 236 H N 0.466 119.556 119.070 0.034 0.000 3.362 236 H HA -0.078 4.477 4.556 -0.002 0.000 0.174 236 H C -0.571 174.671 175.328 -0.143 0.000 0.854 236 H CA 0.042 56.103 56.048 0.021 0.000 1.172 236 H CB -0.996 28.778 29.762 0.020 0.000 1.042 236 H HN 0.755 nan 8.280 nan 0.000 0.407 237 H N 0.167 119.091 119.070 -0.243 0.000 2.733 237 H HA 0.290 4.845 4.556 -0.002 0.000 0.230 237 H C -0.890 174.356 175.328 -0.136 0.000 1.402 237 H CA -0.193 55.570 56.048 -0.475 0.000 1.464 237 H CB 0.208 29.797 29.762 -0.289 0.000 1.877 237 H HN 0.407 nan 8.280 nan 0.000 0.593 238 H N 0.000 119.074 119.070 0.006 0.000 2.539 238 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 238 H CA 0.000 56.081 56.048 0.056 0.000 1.023 238 H CB 0.000 29.803 29.762 0.068 0.000 1.292 238 H HN 0.000 nan 8.280 nan 0.000 0.496