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 3ofz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 I N 0.527 121.031 120.570 -0.109 0.000 3.381 2 I HA 0.729 4.899 4.170 -0.000 0.000 0.275 2 I C 0.192 176.107 176.117 -0.337 0.000 1.252 2 I CA 0.220 61.424 61.300 -0.160 0.000 1.292 2 I CB 0.327 38.205 38.000 -0.202 0.000 1.396 2 I HN 0.715 nan 8.210 nan 0.000 0.637 3 G N 2.830 111.182 108.800 -0.747 0.000 2.533 3 G HA2 0.614 4.574 3.960 -0.000 0.000 0.304 3 G HA3 0.614 4.574 3.960 -0.000 0.000 0.304 3 G C -1.075 173.104 174.900 -1.202 0.000 1.263 3 G CA -0.730 43.955 45.100 -0.691 0.000 0.964 3 G HN 0.453 nan 8.290 nan 0.000 0.479 4 L N -0.275 120.803 121.223 -0.242 0.000 2.448 4 L HA 0.687 5.027 4.340 -0.000 0.000 0.258 4 L C 0.337 177.185 176.870 -0.037 0.000 1.104 4 L CA -0.904 53.809 54.840 -0.213 0.000 0.800 4 L CB 1.747 43.712 42.059 -0.156 0.000 1.241 4 L HN 0.251 nan 8.230 nan 0.000 0.472 5 V N -0.318 119.532 119.914 -0.107 0.000 2.680 5 V HA 0.932 5.052 4.120 -0.000 0.000 0.309 5 V C 0.242 176.150 176.094 -0.309 0.000 1.052 5 V CA -0.267 61.860 62.300 -0.287 0.000 0.908 5 V CB 1.355 32.764 31.823 -0.690 0.000 1.001 5 V HN 0.887 nan 8.190 nan 0.000 0.431 6 G N 2.813 111.435 108.800 -0.296 0.000 2.870 6 G HA2 0.687 4.647 3.960 -0.000 0.000 0.299 6 G HA3 0.687 4.647 3.960 -0.000 0.000 0.299 6 G C -1.641 173.164 174.900 -0.158 0.000 1.324 6 G CA -0.638 44.337 45.100 -0.209 0.000 0.808 6 G HN 0.619 nan 8.290 nan 0.000 0.535 7 K N 0.126 120.460 120.400 -0.110 0.000 2.464 7 K HA 0.440 4.760 4.320 -0.000 0.000 0.253 7 K C -1.087 175.478 176.600 -0.058 0.000 0.933 7 K CA -0.734 55.511 56.287 -0.070 0.000 0.801 7 K CB 2.129 34.597 32.500 -0.053 0.000 1.271 7 K HN 0.343 nan 8.250 nan 0.000 0.430 8 K N 4.521 124.896 120.400 -0.041 0.000 2.231 8 K HA 0.077 4.397 4.320 -0.000 0.000 0.275 8 K C 0.804 177.386 176.600 -0.030 0.000 1.105 8 K CA -0.222 56.043 56.287 -0.036 0.000 0.931 8 K CB 0.810 33.293 32.500 -0.028 0.000 1.296 8 K HN 0.539 nan 8.250 nan 0.000 0.446 9 V N 1.825 121.719 119.914 -0.034 0.000 2.535 9 V HA 0.247 4.367 4.120 -0.000 0.000 0.246 9 V C 0.602 176.681 176.094 -0.024 0.000 1.045 9 V CA 1.228 63.512 62.300 -0.028 0.000 1.058 9 V CB -0.597 31.208 31.823 -0.030 0.000 0.689 9 V HN 0.902 nan 8.190 nan 0.000 0.461 10 G N 0.468 109.251 108.800 -0.028 0.000 3.251 10 G HA2 0.170 4.130 3.960 -0.000 0.000 0.680 10 G HA3 0.170 4.130 3.960 -0.000 0.000 0.680 10 G C -0.566 174.319 174.900 -0.024 0.000 1.129 10 G CA -0.130 44.954 45.100 -0.026 0.000 0.994 10 G HN 1.827 nan 8.290 nan 0.000 0.450 11 M N 0.131 119.714 119.600 -0.027 0.000 4.047 11 M HA 0.091 4.571 4.480 -0.000 0.000 0.157 11 M C 0.200 176.483 176.300 -0.028 0.000 1.532 11 M CA 1.987 57.270 55.300 -0.028 0.000 1.097 11 M CB -0.859 31.726 32.600 -0.025 0.000 1.346 11 M HN 2.060 nan 8.290 nan 0.000 0.190 12 T N 3.601 118.133 114.554 -0.036 0.000 2.660 12 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 12 T C -1.624 173.035 174.700 -0.068 0.000 1.763 12 T CA -0.567 61.510 62.100 -0.038 0.000 0.959 12 T CB 1.213 70.066 68.868 -0.026 0.000 1.935 12 T HN 0.956 nan 8.240 nan 0.000 0.470 13 R N 0.897 121.344 120.500 -0.089 0.000 2.867 13 R HA 0.874 5.214 4.340 -0.000 0.000 0.268 13 R C -1.422 174.782 176.300 -0.159 0.000 1.014 13 R CA -0.976 55.018 56.100 -0.176 0.000 0.946 13 R CB 1.652 31.762 30.300 -0.317 0.000 1.208 13 R HN 0.788 nan 8.270 nan 0.000 0.477 14 I N -0.322 120.126 120.570 -0.203 0.000 2.512 14 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 14 I C -1.259 174.759 176.117 -0.165 0.000 1.069 14 I CA -1.030 60.207 61.300 -0.105 0.000 1.056 14 I CB 1.463 39.444 38.000 -0.032 0.000 1.229 14 I HN 0.501 nan 8.210 nan 0.000 0.429 15 F N 3.828 123.776 119.950 -0.004 0.000 2.331 15 F HA 0.593 5.120 4.527 -0.000 0.000 0.293 15 F C 1.165 176.963 175.800 -0.002 0.000 1.277 15 F CA 0.333 58.332 58.000 -0.003 0.000 1.204 15 F CB 0.686 39.685 39.000 -0.003 0.000 1.374 15 F HN 0.656 nan 8.300 nan 0.000 0.520 16 T N -1.467 113.216 114.554 0.214 0.000 2.977 16 T HA 0.150 4.500 4.350 -0.000 0.000 0.345 16 T C 0.345 175.098 174.700 0.089 0.000 1.562 16 T CA -0.647 61.519 62.100 0.109 0.000 1.090 16 T CB 1.076 69.979 68.868 0.059 0.000 1.383 16 T HN 0.678 nan 8.240 nan 0.000 0.484 17 E N 1.080 121.314 120.200 0.057 0.000 2.136 17 E HA -0.283 4.067 4.350 -0.000 0.000 0.208 17 E C 1.143 177.767 176.600 0.039 0.000 1.035 17 E CA 2.372 58.796 56.400 0.040 0.000 0.838 17 E CB -0.091 29.625 29.700 0.027 0.000 0.748 17 E HN 0.836 nan 8.360 nan 0.000 0.459 18 D N -0.353 120.071 120.400 0.039 0.000 2.411 18 D HA -0.071 4.569 4.640 -0.000 0.000 0.226 18 D C 0.943 177.271 176.300 0.046 0.000 0.988 18 D CA 0.993 55.014 54.000 0.035 0.000 0.938 18 D CB -0.661 40.156 40.800 0.029 0.000 0.883 18 D HN 0.269 nan 8.370 nan 0.000 0.525 19 G N -0.789 108.052 108.800 0.068 0.000 2.351 19 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.297 19 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.297 19 G C -0.261 174.704 174.900 0.107 0.000 1.054 19 G CA 0.246 45.402 45.100 0.093 0.000 1.123 19 G HN 0.464 nan 8.290 nan 0.000 0.512 20 V N -0.262 119.720 119.914 0.115 0.000 2.925 20 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 20 V C 0.202 176.301 176.094 0.008 0.000 1.104 20 V CA -0.204 62.133 62.300 0.061 0.000 0.954 20 V CB 2.285 34.121 31.823 0.023 0.000 1.022 20 V HN 0.719 nan 8.190 nan 0.000 0.427 21 S N 4.223 119.869 115.700 -0.091 0.000 2.438 21 S HA 0.661 5.131 4.470 -0.000 0.000 0.316 21 S C -0.706 173.770 174.600 -0.207 0.000 1.084 21 S CA -0.464 57.551 58.200 -0.308 0.000 1.107 21 S CB 0.110 63.043 63.200 -0.444 0.000 0.981 21 S HN 0.475 nan 8.310 nan 0.000 0.466 22 I N 7.108 127.560 120.570 -0.197 0.000 2.312 22 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 22 I C -2.301 173.732 176.117 -0.140 0.000 1.008 22 I CA -2.461 58.765 61.300 -0.124 0.000 1.226 22 I CB 1.560 39.511 38.000 -0.082 0.000 1.371 22 I HN 0.401 nan 8.210 nan 0.000 0.468 23 P HA 0.208 nan 4.420 nan 0.000 0.282 23 P C -0.633 176.626 177.300 -0.068 0.000 1.262 23 P CA -0.242 62.800 63.100 -0.096 0.000 0.773 23 P CB 1.089 32.744 31.700 -0.075 0.000 0.879 24 V N 0.455 120.331 119.914 -0.063 0.000 3.113 24 V HA 0.765 4.885 4.120 -0.000 0.000 0.316 24 V C -0.281 175.789 176.094 -0.040 0.000 1.125 24 V CA -0.699 61.573 62.300 -0.047 0.000 1.026 24 V CB 1.930 33.725 31.823 -0.047 0.000 1.080 24 V HN 0.333 nan 8.190 nan 0.000 0.444 25 T N 1.410 115.943 114.554 -0.035 0.000 2.815 25 T HA 0.461 4.811 4.350 -0.000 0.000 0.289 25 T C -0.380 174.297 174.700 -0.039 0.000 1.000 25 T CA -0.265 61.814 62.100 -0.034 0.000 0.958 25 T CB 1.201 70.050 68.868 -0.030 0.000 0.944 25 T HN 0.694 nan 8.240 nan 0.000 0.442 26 V N 6.297 126.188 119.914 -0.038 0.000 2.409 26 V HA 0.172 4.292 4.120 -0.000 0.000 0.270 26 V C 0.381 176.444 176.094 -0.051 0.000 1.019 26 V CA 0.142 62.417 62.300 -0.043 0.000 1.066 26 V CB -0.781 31.020 31.823 -0.036 0.000 1.021 26 V HN 0.734 nan 8.190 nan 0.000 0.476 27 I N 4.395 124.926 120.570 -0.065 0.000 2.354 27 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 27 I C 0.364 176.422 176.117 -0.097 0.000 0.989 27 I CA -0.377 60.875 61.300 -0.080 0.000 1.188 27 I CB 1.789 39.733 38.000 -0.094 0.000 1.342 27 I HN 0.624 nan 8.210 nan 0.000 0.457 28 E N 6.310 126.455 120.200 -0.093 0.000 2.200 28 E HA 0.415 4.765 4.350 -0.000 0.000 0.283 28 E C -1.518 175.006 176.600 -0.126 0.000 1.015 28 E CA -0.516 55.827 56.400 -0.096 0.000 0.819 28 E CB 1.432 31.089 29.700 -0.071 0.000 1.081 28 E HN 0.365 nan 8.360 nan 0.000 0.397 29 V N 5.566 125.394 119.914 -0.144 0.000 2.357 29 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 29 V C -0.300 175.716 176.094 -0.131 0.000 1.015 29 V CA -0.719 61.477 62.300 -0.174 0.000 0.827 29 V CB 1.115 32.777 31.823 -0.268 0.000 1.018 29 V HN 0.737 nan 8.190 nan 0.000 0.432 30 E N 2.509 122.647 120.200 -0.102 0.000 2.318 30 E HA 0.634 4.984 4.350 -0.000 0.000 0.265 30 E C 0.431 176.992 176.600 -0.064 0.000 1.069 30 E CA -0.524 55.835 56.400 -0.069 0.000 0.893 30 E CB 1.457 31.129 29.700 -0.045 0.000 1.076 30 E HN 0.782 nan 8.360 nan 0.000 0.414 31 A N 2.864 125.658 122.820 -0.042 0.000 2.567 31 A HA -0.031 4.289 4.320 -0.000 0.000 0.240 31 A C -0.275 177.302 177.584 -0.012 0.000 1.053 31 A CA -0.054 51.965 52.037 -0.030 0.000 0.755 31 A CB -0.197 18.795 19.000 -0.014 0.000 0.978 31 A HN 0.478 nan 8.150 nan 0.000 0.507 32 N N 1.573 120.266 118.700 -0.012 0.000 2.438 32 N HA 0.456 5.196 4.740 -0.000 0.000 0.282 32 N C -0.493 175.047 175.510 0.049 0.000 1.037 32 N CA -0.129 52.938 53.050 0.029 0.000 0.942 32 N CB 1.192 39.691 38.487 0.020 0.000 1.136 32 N HN 0.597 nan 8.380 nan 0.000 0.481 33 R N 0.387 120.943 120.500 0.093 0.000 2.387 33 R HA 0.410 4.750 4.340 -0.000 0.000 0.314 33 R C -0.456 175.913 176.300 0.115 0.000 0.958 33 R CA -1.045 55.111 56.100 0.093 0.000 0.846 33 R CB 1.226 31.591 30.300 0.108 0.000 1.147 33 R HN 0.362 nan 8.270 nan 0.000 0.447 34 V N 0.301 120.264 119.914 0.080 0.000 2.479 34 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 34 V C 0.980 177.136 176.094 0.102 0.000 1.031 34 V CA -0.049 62.301 62.300 0.084 0.000 1.038 34 V CB 0.908 32.754 31.823 0.037 0.000 0.981 34 V HN 0.978 nan 8.190 nan 0.000 0.478 35 T N 0.926 115.542 114.554 0.103 0.000 3.022 35 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 35 T C 0.440 175.235 174.700 0.159 0.000 1.060 35 T CA 0.398 62.563 62.100 0.109 0.000 1.013 35 T CB 0.063 68.913 68.868 -0.030 0.000 0.982 35 T HN 0.813 nan 8.240 nan 0.000 0.508 36 Q N 0.222 120.091 119.800 0.116 0.000 2.403 36 Q HA 0.567 4.907 4.340 -0.000 0.000 0.267 36 Q C -2.432 173.595 176.000 0.045 0.000 0.991 36 Q CA -0.627 55.231 55.803 0.092 0.000 0.906 36 Q CB 2.512 31.329 28.738 0.130 0.000 1.422 36 Q HN 0.124 nan 8.270 nan 0.000 0.400 37 V N 3.542 123.465 119.914 0.015 0.000 2.540 37 V HA 0.551 4.670 4.120 -0.000 0.000 0.302 37 V C -1.163 174.894 176.094 -0.061 0.000 1.035 37 V CA -0.643 61.650 62.300 -0.012 0.000 0.873 37 V CB 1.936 33.764 31.823 0.009 0.000 0.992 37 V HN 0.713 nan 8.190 nan 0.000 0.428 38 K N 2.617 122.937 120.400 -0.133 0.000 2.413 38 K HA 0.722 5.042 4.320 -0.000 0.000 0.257 38 K C -1.206 175.263 176.600 -0.219 0.000 0.946 38 K CA -0.747 55.410 56.287 -0.216 0.000 0.823 38 K CB 2.459 34.730 32.500 -0.381 0.000 1.109 38 K HN 0.614 nan 8.250 nan 0.000 0.427 39 D N 2.354 122.675 120.400 -0.132 0.000 2.272 39 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 39 D C 0.878 177.137 176.300 -0.068 0.000 0.990 39 D CA -0.751 53.198 54.000 -0.085 0.000 0.931 39 D CB 1.224 42.000 40.800 -0.039 0.000 1.195 39 D HN 0.398 nan 8.370 nan 0.000 0.477 40 L N 2.637 123.842 121.223 -0.030 0.000 2.021 40 L HA -0.145 4.194 4.340 -0.000 0.000 0.215 40 L C 2.494 179.363 176.870 -0.001 0.000 1.074 40 L CA 2.227 57.068 54.840 0.002 0.000 0.760 40 L CB -1.201 40.869 42.059 0.019 0.000 0.889 40 L HN 0.639 nan 8.230 nan 0.000 0.433 41 A N 0.200 123.017 122.820 -0.006 0.000 1.893 41 A HA -0.369 3.951 4.320 -0.000 0.000 0.222 41 A C 1.821 179.400 177.584 -0.008 0.000 1.309 41 A CA 2.488 54.522 52.037 -0.005 0.000 0.681 41 A CB -1.300 17.696 19.000 -0.007 0.000 0.842 41 A HN 0.566 nan 8.150 nan 0.000 0.468 42 N N 0.465 119.154 118.700 -0.019 0.000 3.115 42 N HA 0.240 4.980 4.740 -0.000 0.000 0.305 42 N C -0.767 174.734 175.510 -0.015 0.000 1.305 42 N CA 0.527 53.564 53.050 -0.021 0.000 1.154 42 N CB -0.745 37.722 38.487 -0.034 0.000 1.454 42 N HN 0.428 nan 8.380 nan 0.000 0.551 43 D N -0.678 119.724 120.400 0.004 0.000 10.896 43 D HA -0.084 4.556 4.640 -0.000 0.000 0.348 43 D C 0.873 177.208 176.300 0.059 0.000 3.059 43 D CA 2.187 56.204 54.000 0.029 0.000 2.627 43 D CB -0.218 40.601 40.800 0.032 0.000 1.130 43 D HN 0.785 nan 8.370 nan 0.000 0.915 44 G N 0.695 109.562 108.800 0.111 0.000 2.513 44 G HA2 0.044 4.004 3.960 -0.000 0.000 0.227 44 G HA3 0.044 4.004 3.960 -0.000 0.000 0.227 44 G C -0.371 174.695 174.900 0.276 0.000 1.176 44 G CA 0.406 45.663 45.100 0.262 0.000 0.967 44 G HN 1.211 nan 8.290 nan 0.000 0.587 45 Y N 0.519 120.825 120.300 0.009 0.000 2.618 45 Y HA 0.880 5.430 4.550 -0.000 0.000 0.326 45 Y C 0.640 176.551 175.900 0.018 0.000 1.168 45 Y CA -1.328 56.779 58.100 0.013 0.000 1.269 45 Y CB 0.384 38.852 38.460 0.013 0.000 1.388 45 Y HN 0.929 nan 8.280 nan 0.000 0.528 46 R N 1.340 121.854 120.500 0.023 0.000 2.387 46 R HA 0.923 5.262 4.340 -0.000 0.000 0.314 46 R C -1.448 174.835 176.300 -0.028 0.000 0.958 46 R CA -0.508 55.546 56.100 -0.076 0.000 0.846 46 R CB 1.260 31.553 30.300 -0.012 0.000 1.147 46 R HN 1.141 nan 8.270 nan 0.000 0.447 47 A N 3.953 126.709 122.820 -0.107 0.000 2.515 47 A HA 0.514 4.833 4.320 -0.000 0.000 0.292 47 A C -1.275 176.303 177.584 -0.010 0.000 1.065 47 A CA -0.923 51.119 52.037 0.009 0.000 0.641 47 A CB 1.078 20.154 19.000 0.127 0.000 1.306 47 A HN 0.903 nan 8.150 nan 0.000 0.441 48 I N -1.753 118.865 120.570 0.081 0.000 2.785 48 I HA 0.820 4.990 4.170 -0.000 0.000 0.302 48 I C -0.644 175.560 176.117 0.145 0.000 1.069 48 I CA -0.741 60.609 61.300 0.084 0.000 1.045 48 I CB 2.107 40.158 38.000 0.086 0.000 1.236 48 I HN 0.919 nan 8.210 nan 0.000 0.429 49 Q N 4.828 124.699 119.800 0.119 0.000 2.342 49 Q HA 0.766 5.105 4.340 -0.000 0.000 0.267 49 Q C -1.659 174.435 176.000 0.156 0.000 1.038 49 Q CA -0.701 55.181 55.803 0.131 0.000 0.832 49 Q CB 2.572 31.348 28.738 0.064 0.000 1.323 49 Q HN 0.803 nan 8.270 nan 0.000 0.448 50 V N -0.782 119.271 119.914 0.231 0.000 3.078 50 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 50 V C -0.715 175.578 176.094 0.332 0.000 1.138 50 V CA -0.401 62.054 62.300 0.259 0.000 1.007 50 V CB 1.664 33.670 31.823 0.306 0.000 1.045 50 V HN 0.906 nan 8.190 nan 0.000 0.432 51 T N -0.297 114.443 114.554 0.310 0.000 2.900 51 T HA 0.610 4.960 4.350 -0.000 0.000 0.295 51 T C 0.110 174.986 174.700 0.294 0.000 1.044 51 T CA 0.483 62.829 62.100 0.411 0.000 0.995 51 T CB 2.184 71.319 68.868 0.445 0.000 1.072 51 T HN 1.157 nan 8.240 nan 0.000 0.473 52 T N 1.859 116.583 114.554 0.284 0.000 2.989 52 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 52 T C 1.177 175.934 174.700 0.096 0.000 0.981 52 T CA 1.011 63.182 62.100 0.118 0.000 0.980 52 T CB -0.668 68.196 68.868 -0.007 0.000 1.133 52 T HN 0.819 nan 8.240 nan 0.000 0.489 53 G N 1.383 110.274 108.800 0.152 0.000 2.608 53 G HA2 0.586 4.546 3.960 -0.000 0.000 0.212 53 G HA3 0.586 4.546 3.960 -0.000 0.000 0.212 53 G C -0.248 174.676 174.900 0.040 0.000 1.572 53 G CA 0.188 45.345 45.100 0.094 0.000 1.064 53 G HN 0.786 nan 8.290 nan 0.000 0.556 54 A N -1.596 121.234 122.820 0.017 0.000 2.589 54 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 54 A C -0.843 176.721 177.584 -0.033 0.000 1.062 54 A CA -0.510 51.508 52.037 -0.031 0.000 0.686 54 A CB 1.768 20.751 19.000 -0.029 0.000 1.282 54 A HN 0.653 nan 8.150 nan 0.000 0.404 55 K N 1.281 121.638 120.400 -0.073 0.000 2.498 55 K HA 0.371 4.691 4.320 -0.000 0.000 0.254 55 K C -0.940 175.625 176.600 -0.058 0.000 0.933 55 K CA -0.704 55.549 56.287 -0.056 0.000 0.806 55 K CB 1.593 34.055 32.500 -0.065 0.000 1.301 55 K HN 0.713 nan 8.250 nan 0.000 0.432 56 K N 2.174 122.554 120.400 -0.032 0.000 2.472 56 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 56 K C 0.981 177.562 176.600 -0.032 0.000 1.028 56 K CA 0.333 56.603 56.287 -0.027 0.000 1.045 56 K CB 0.898 33.390 32.500 -0.014 0.000 0.902 56 K HN 0.757 nan 8.250 nan 0.000 0.478 57 A N 4.472 127.272 122.820 -0.035 0.000 1.903 57 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 57 A C 1.693 179.268 177.584 -0.015 0.000 1.191 57 A CA 2.402 54.422 52.037 -0.030 0.000 0.638 57 A CB -0.782 18.203 19.000 -0.024 0.000 0.823 57 A HN 0.969 nan 8.150 nan 0.000 0.451 58 N N -1.595 117.099 118.700 -0.010 0.000 2.585 58 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 58 N C 1.282 176.792 175.510 -0.001 0.000 1.102 58 N CA 1.091 54.139 53.050 -0.004 0.000 0.920 58 N CB -0.067 38.418 38.487 -0.003 0.000 0.963 58 N HN 0.389 nan 8.380 nan 0.000 0.447 59 R N -0.306 120.192 120.500 -0.003 0.000 2.344 59 R HA 0.244 4.584 4.340 -0.000 0.000 0.209 59 R C -0.195 176.111 176.300 0.010 0.000 0.886 59 R CA -0.153 55.949 56.100 0.003 0.000 1.040 59 R CB -0.002 30.298 30.300 0.001 0.000 1.114 59 R HN 0.210 nan 8.270 nan 0.000 0.547 60 V N 3.394 123.312 119.914 0.006 0.000 2.508 60 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 60 V C 0.498 176.617 176.094 0.041 0.000 1.041 60 V CA 0.041 62.358 62.300 0.028 0.000 1.016 60 V CB 1.240 33.063 31.823 0.001 0.000 0.984 60 V HN 0.416 nan 8.190 nan 0.000 0.478 61 T N 4.466 119.056 114.554 0.059 0.000 2.824 61 T HA 0.326 4.676 4.350 -0.000 0.000 0.277 61 T C 1.179 175.915 174.700 0.060 0.000 0.975 61 T CA -0.502 61.626 62.100 0.048 0.000 0.966 61 T CB 1.055 69.946 68.868 0.039 0.000 1.054 61 T HN 0.595 nan 8.240 nan 0.000 0.533 62 K N 0.832 121.258 120.400 0.045 0.000 2.063 62 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 62 K C -0.630 176.004 176.600 0.057 0.000 1.048 62 K CA 1.554 57.868 56.287 0.045 0.000 0.928 62 K CB -1.487 31.031 32.500 0.031 0.000 0.713 62 K HN 0.533 nan 8.250 nan 0.000 0.442 63 P HA -0.038 nan 4.420 nan 0.000 0.215 63 P C 0.991 178.343 177.300 0.086 0.000 1.160 63 P CA 1.035 64.168 63.100 0.055 0.000 0.869 63 P CB -0.014 31.707 31.700 0.035 0.000 0.782 64 E N 0.257 120.513 120.200 0.093 0.000 2.130 64 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 64 E C 2.062 178.837 176.600 0.291 0.000 0.998 64 E CA 1.341 57.825 56.400 0.140 0.000 0.806 64 E CB -0.720 29.091 29.700 0.186 0.000 0.738 64 E HN 0.150 nan 8.360 nan 0.000 0.459 65 A N 1.609 124.564 122.820 0.225 0.000 1.859 65 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 65 A C 2.518 180.226 177.584 0.206 0.000 1.198 65 A CA 2.088 54.252 52.037 0.210 0.000 0.629 65 A CB -1.523 17.545 19.000 0.114 0.000 0.830 65 A HN 0.379 nan 8.150 nan 0.000 0.446 66 G N -1.394 107.489 108.800 0.139 0.000 2.459 66 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 66 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 66 G C 1.637 176.613 174.900 0.126 0.000 1.183 66 G CA 1.460 46.621 45.100 0.103 0.000 0.776 66 G HN 0.684 nan 8.290 nan 0.000 0.552 67 H N 0.566 119.633 119.070 -0.006 0.000 2.289 67 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 67 H C 2.443 177.725 175.328 -0.078 0.000 1.091 67 H CA 1.656 57.648 56.048 -0.095 0.000 1.274 67 H CB -0.658 28.968 29.762 -0.227 0.000 1.364 67 H HN 0.387 nan 8.280 nan 0.000 0.490 68 F N 0.663 120.747 119.950 0.223 0.000 2.095 68 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 68 F C 2.958 178.826 175.800 0.113 0.000 1.104 68 F CA 1.147 59.225 58.000 0.130 0.000 1.232 68 F CB -0.700 38.331 39.000 0.052 0.000 0.987 68 F HN 0.288 nan 8.300 nan 0.000 0.475 69 A N 0.190 123.175 122.820 0.275 0.000 1.873 69 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 69 A C 1.382 179.040 177.584 0.122 0.000 1.269 69 A CA 1.683 53.815 52.037 0.158 0.000 0.671 69 A CB -1.158 17.909 19.000 0.111 0.000 0.842 69 A HN 0.270 nan 8.150 nan 0.000 0.460 70 K N 0.201 120.655 120.400 0.091 0.000 2.367 70 K HA 0.349 4.669 4.320 -0.000 0.000 0.275 70 K C -0.024 176.635 176.600 0.099 0.000 1.125 70 K CA 0.645 56.967 56.287 0.058 0.000 1.133 70 K CB -0.821 31.675 32.500 -0.006 0.000 0.875 70 K HN 1.690 nan 8.250 nan 0.000 0.467 71 A N 2.704 125.581 122.820 0.094 0.000 2.460 71 A HA 0.059 4.379 4.320 -0.000 0.000 0.685 71 A C 0.242 177.901 177.584 0.125 0.000 0.167 71 A CA -0.394 51.711 52.037 0.112 0.000 0.043 71 A CB -1.590 17.489 19.000 0.132 0.000 3.968 71 A HN 1.041 nan 8.150 nan 0.000 0.548 72 G N 0.280 109.151 108.800 0.120 0.000 2.363 72 G HA2 0.521 4.481 3.960 -0.000 0.000 0.285 72 G HA3 0.521 4.481 3.960 -0.000 0.000 0.285 72 G C 1.188 176.177 174.900 0.148 0.000 1.084 72 G CA 0.916 46.083 45.100 0.111 0.000 1.216 72 G HN 2.239 nan 8.290 nan 0.000 0.429 73 V N 2.075 122.074 119.914 0.142 0.000 2.282 73 V HA -0.144 3.976 4.120 -0.000 0.000 0.227 73 V C 1.565 177.689 176.094 0.049 0.000 0.985 73 V CA 1.805 64.200 62.300 0.159 0.000 1.002 73 V CB -1.218 30.647 31.823 0.070 0.000 0.655 73 V HN 0.896 nan 8.190 nan 0.000 0.484 74 E N 0.164 120.328 120.200 -0.060 0.000 2.440 74 E HA -0.260 4.090 4.350 -0.000 0.000 0.246 74 E C 0.488 176.908 176.600 -0.301 0.000 1.165 74 E CA 0.015 56.347 56.400 -0.112 0.000 0.726 74 E CB -1.473 28.213 29.700 -0.022 0.000 1.271 74 E HN 1.478 nan 8.360 nan 0.000 0.397 75 A N 0.167 122.563 122.820 -0.707 0.000 2.602 75 A HA 0.218 4.538 4.320 -0.000 0.000 0.257 75 A C 0.882 178.023 177.584 -0.738 0.000 0.973 75 A CA 1.388 52.396 52.037 -1.715 0.000 0.862 75 A CB 0.140 18.284 19.000 -1.427 0.000 0.855 75 A HN 0.528 nan 8.150 nan 0.000 0.492 76 G N 0.901 109.447 108.800 -0.423 0.000 2.705 76 G HA2 0.457 4.417 3.960 -0.000 0.000 0.299 76 G HA3 0.457 4.417 3.960 -0.000 0.000 0.299 76 G C 0.868 175.824 174.900 0.094 0.000 1.315 76 G CA -0.064 45.028 45.100 -0.015 0.000 1.045 76 G HN 0.908 nan 8.290 nan 0.000 0.517 77 R N -0.975 119.618 120.500 0.155 0.000 2.133 77 R HA 0.013 4.353 4.340 -0.000 0.000 0.247 77 R C 1.058 177.466 176.300 0.180 0.000 1.151 77 R CA 2.040 58.250 56.100 0.183 0.000 0.971 77 R CB -0.415 30.039 30.300 0.256 0.000 0.866 77 R HN 0.736 nan 8.270 nan 0.000 0.447 78 G N -1.480 107.444 108.800 0.207 0.000 2.435 78 G HA2 0.410 4.370 3.960 -0.000 0.000 0.296 78 G HA3 0.410 4.370 3.960 -0.000 0.000 0.296 78 G C -1.881 172.776 174.900 -0.404 0.000 1.240 78 G CA -0.829 44.141 45.100 -0.217 0.000 0.872 78 G HN 0.084 nan 8.290 nan 0.000 0.480 79 L N -0.205 120.391 121.223 -1.046 0.000 2.422 79 L HA 0.764 5.104 4.340 -0.000 0.000 0.264 79 L C -1.261 175.071 176.870 -0.896 0.000 0.984 79 L CA -0.551 53.919 54.840 -0.617 0.000 0.819 79 L CB 2.546 44.363 42.059 -0.403 0.000 1.330 79 L HN 0.616 nan 8.230 nan 0.000 0.410 80 W N 1.362 122.635 121.300 -0.045 0.000 3.425 80 W HA 0.437 5.097 4.660 -0.000 0.000 0.318 80 W C -0.734 175.681 176.519 -0.174 0.000 1.201 80 W CA -0.555 56.707 57.345 -0.138 0.000 1.212 80 W CB 2.143 31.505 29.460 -0.163 0.000 1.355 80 W HN 0.419 nan 8.180 nan 0.000 0.515 81 E N 0.946 121.102 120.200 -0.073 0.000 2.250 81 E HA 0.664 5.014 4.350 -0.000 0.000 0.269 81 E C -1.439 174.943 176.600 -0.363 0.000 1.018 81 E CA -0.739 55.630 56.400 -0.053 0.000 0.873 81 E CB 1.872 31.596 29.700 0.040 0.000 1.134 81 E HN 0.143 nan 8.360 nan 0.000 0.403 82 F N 0.354 120.380 119.950 0.128 0.000 2.578 82 F HA 0.369 4.896 4.527 -0.000 0.000 0.311 82 F C 0.290 176.149 175.800 0.097 0.000 1.094 82 F CA -1.135 56.926 58.000 0.100 0.000 0.923 82 F CB 1.374 40.418 39.000 0.073 0.000 1.230 82 F HN 0.051 nan 8.300 nan 0.000 0.450 83 R N 2.425 123.079 120.500 0.258 0.000 2.490 83 R HA 0.566 4.906 4.340 -0.000 0.000 0.278 83 R C -0.555 175.834 176.300 0.149 0.000 1.069 83 R CA -0.458 55.761 56.100 0.198 0.000 1.080 83 R CB 0.933 31.328 30.300 0.159 0.000 1.030 83 R HN 0.645 nan 8.270 nan 0.000 0.491 84 L N 0.292 121.583 121.223 0.113 0.000 2.376 84 L HA 0.671 5.011 4.340 -0.000 0.000 0.267 84 L C 0.291 177.193 176.870 0.054 0.000 1.035 84 L CA -0.820 54.060 54.840 0.068 0.000 0.800 84 L CB 1.438 43.524 42.059 0.045 0.000 1.290 84 L HN 0.662 nan 8.230 nan 0.000 0.462 85 A N 0.803 123.643 122.820 0.033 0.000 3.330 85 A HA 0.466 4.786 4.320 -0.000 0.000 0.256 85 A C -0.360 177.234 177.584 0.017 0.000 1.185 85 A CA -0.288 51.765 52.037 0.027 0.000 0.940 85 A CB 0.120 19.134 19.000 0.024 0.000 1.397 85 A HN 0.657 nan 8.150 nan 0.000 0.678 86 E N -1.622 118.589 120.200 0.018 0.000 3.828 86 E HA -0.150 4.200 4.350 -0.000 0.000 0.329 86 E C 0.378 176.985 176.600 0.013 0.000 0.788 86 E CA 1.302 57.712 56.400 0.015 0.000 1.266 86 E CB -1.976 27.732 29.700 0.012 0.000 1.643 86 E HN 1.487 nan 8.360 nan 0.000 0.409 87 G N 0.181 108.987 108.800 0.011 0.000 2.400 87 G HA2 0.571 4.531 3.960 -0.000 0.000 0.333 87 G HA3 0.571 4.531 3.960 -0.000 0.000 0.333 87 G C -0.029 174.879 174.900 0.013 0.000 1.143 87 G CA -0.477 44.627 45.100 0.006 0.000 0.914 87 G HN -0.131 nan 8.290 nan 0.000 0.480 88 E N 0.171 120.384 120.200 0.022 0.000 2.239 88 E HA 0.615 4.964 4.350 -0.000 0.000 0.261 88 E C -0.772 175.822 176.600 -0.010 0.000 1.016 88 E CA -0.524 55.900 56.400 0.041 0.000 0.882 88 E CB 2.357 32.119 29.700 0.103 0.000 1.190 88 E HN 0.516 nan 8.360 nan 0.000 0.415 89 E N 0.074 120.265 120.200 -0.014 0.000 2.451 89 E HA 0.248 4.598 4.350 -0.000 0.000 0.295 89 E C -1.693 174.851 176.600 -0.093 0.000 0.966 89 E CA -0.362 55.912 56.400 -0.210 0.000 0.808 89 E CB 0.777 30.380 29.700 -0.162 0.000 1.242 89 E HN 0.304 nan 8.360 nan 0.000 0.412 90 F N 0.988 120.951 119.950 0.021 0.000 2.415 90 F HA 0.380 4.907 4.527 -0.000 0.000 0.348 90 F C 1.579 177.398 175.800 0.031 0.000 1.119 90 F CA -1.065 56.948 58.000 0.021 0.000 1.069 90 F CB 1.177 40.188 39.000 0.017 0.000 1.124 90 F HN 0.402 nan 8.300 nan 0.000 0.472 91 T N 0.999 115.649 114.554 0.159 0.000 3.093 91 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 91 T C 1.025 175.811 174.700 0.143 0.000 1.170 91 T CA 0.690 62.859 62.100 0.114 0.000 1.072 91 T CB -0.769 68.155 68.868 0.094 0.000 0.863 91 T HN 0.479 nan 8.240 nan 0.000 0.562 92 V N 2.061 122.110 119.914 0.226 0.000 3.108 92 V HA 0.104 4.224 4.120 -0.000 0.000 0.311 92 V C 1.798 177.992 176.094 0.168 0.000 1.242 92 V CA 0.437 62.870 62.300 0.221 0.000 1.386 92 V CB -2.249 29.780 31.823 0.343 0.000 1.058 92 V HN 0.729 nan 8.190 nan 0.000 0.416 93 G N 1.317 110.190 108.800 0.121 0.000 2.424 93 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.290 93 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.290 93 G C 0.871 175.809 174.900 0.064 0.000 0.912 93 G CA 1.102 46.258 45.100 0.093 0.000 1.142 93 G HN 0.696 nan 8.290 nan 0.000 0.501 94 Q N -0.200 119.608 119.800 0.013 0.000 2.165 94 Q HA -0.200 4.140 4.340 -0.000 0.000 0.215 94 Q C 1.301 177.286 176.000 -0.025 0.000 1.010 94 Q CA 1.759 57.517 55.803 -0.075 0.000 0.896 94 Q CB -0.131 28.373 28.738 -0.388 0.000 0.956 94 Q HN 1.024 nan 8.270 nan 0.000 0.413 95 S N -0.970 114.718 115.700 -0.019 0.000 3.817 95 S HA -0.106 4.364 4.470 -0.000 0.000 0.690 95 S C -0.711 173.872 174.600 -0.029 0.000 0.542 95 S CA 0.119 58.316 58.200 -0.004 0.000 1.437 95 S CB -1.165 62.046 63.200 0.017 0.000 0.843 95 S HN 0.406 nan 8.310 nan 0.000 0.992 96 I N 3.085 123.633 120.570 -0.037 0.000 2.371 96 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 96 I C 0.699 176.794 176.117 -0.037 0.000 1.028 96 I CA 0.026 61.298 61.300 -0.046 0.000 1.345 96 I CB 1.632 39.595 38.000 -0.061 0.000 1.407 96 I HN 0.506 nan 8.210 nan 0.000 0.501 97 S N 4.345 120.026 115.700 -0.031 0.000 2.747 97 S HA 0.383 4.853 4.470 -0.000 0.000 0.300 97 S C 1.180 175.748 174.600 -0.053 0.000 1.121 97 S CA -0.816 57.359 58.200 -0.043 0.000 0.995 97 S CB 1.663 64.844 63.200 -0.030 0.000 1.113 97 S HN 0.389 nan 8.310 nan 0.000 0.547 98 V N 2.481 122.332 119.914 -0.105 0.000 2.380 98 V HA -0.219 3.900 4.120 -0.000 0.000 0.251 98 V C 2.293 178.363 176.094 -0.040 0.000 1.063 98 V CA 2.302 64.494 62.300 -0.180 0.000 1.055 98 V CB -2.075 29.619 31.823 -0.215 0.000 0.657 98 V HN 1.029 nan 8.190 nan 0.000 0.455 99 E N 1.040 121.235 120.200 -0.009 0.000 2.831 99 E HA -0.501 3.849 4.350 -0.000 0.000 0.227 99 E C 1.860 178.524 176.600 0.107 0.000 0.895 99 E CA 2.340 58.759 56.400 0.032 0.000 1.313 99 E CB -1.350 28.362 29.700 0.019 0.000 1.338 99 E HN 0.340 nan 8.360 nan 0.000 0.485 100 L N 0.265 121.566 121.223 0.130 0.000 2.463 100 L HA -0.283 4.057 4.340 -0.000 0.000 0.225 100 L C 2.271 179.274 176.870 0.222 0.000 1.130 100 L CA 2.810 57.760 54.840 0.183 0.000 0.859 100 L CB -0.907 41.323 42.059 0.284 0.000 0.936 100 L HN 0.484 nan 8.230 nan 0.000 0.452 101 F N -0.940 118.973 119.950 -0.062 0.000 2.776 101 F HA 0.368 4.895 4.527 -0.000 0.000 0.300 101 F C 2.218 177.994 175.800 -0.039 0.000 1.116 101 F CA 0.208 58.176 58.000 -0.053 0.000 1.375 101 F CB -1.470 37.497 39.000 -0.056 0.000 1.109 101 F HN 0.217 nan 8.300 nan 0.000 0.585 102 A N 0.580 123.489 122.820 0.148 0.000 1.944 102 A HA -0.365 3.955 4.320 -0.000 0.000 0.222 102 A C 2.129 179.742 177.584 0.049 0.000 1.237 102 A CA 2.727 54.808 52.037 0.072 0.000 0.668 102 A CB -0.993 18.033 19.000 0.043 0.000 0.830 102 A HN 0.392 nan 8.150 nan 0.000 0.471 103 D N -0.963 119.455 120.400 0.030 0.000 2.178 103 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 103 D C 0.641 176.943 176.300 0.003 0.000 0.992 103 D CA 0.949 54.953 54.000 0.007 0.000 0.895 103 D CB -0.825 39.968 40.800 -0.011 0.000 1.031 103 D HN 0.187 nan 8.370 nan 0.000 0.453 104 V N 1.744 121.642 119.914 -0.028 0.000 3.141 104 V HA -0.213 3.907 4.120 -0.000 0.000 0.280 104 V C 1.322 177.414 176.094 -0.004 0.000 1.388 104 V CA 1.009 63.279 62.300 -0.049 0.000 1.417 104 V CB -0.219 31.526 31.823 -0.129 0.000 0.805 104 V HN 0.348 nan 8.190 nan 0.000 0.434 105 K N 4.429 124.823 120.400 -0.011 0.000 2.393 105 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 105 K C 1.189 177.793 176.600 0.006 0.000 1.026 105 K CA 0.722 57.011 56.287 0.003 0.000 1.064 105 K CB 0.213 32.711 32.500 -0.002 0.000 0.833 105 K HN 0.690 nan 8.250 nan 0.000 0.521 106 K N -0.587 119.809 120.400 -0.006 0.000 2.315 106 K HA 0.317 4.637 4.320 -0.000 0.000 0.215 106 K C -0.263 176.345 176.600 0.013 0.000 1.047 106 K CA 0.429 56.712 56.287 -0.007 0.000 1.020 106 K CB -0.309 32.174 32.500 -0.029 0.000 1.211 106 K HN -0.228 nan 8.250 nan 0.000 0.462 107 V N 1.971 121.891 119.914 0.009 0.000 3.456 107 V HA -0.162 3.958 4.120 -0.000 0.000 0.495 107 V C -0.404 175.720 176.094 0.049 0.000 0.682 107 V CA 0.726 63.061 62.300 0.058 0.000 2.042 107 V CB -0.527 31.368 31.823 0.120 0.000 2.479 107 V HN 0.575 nan 8.190 nan 0.000 0.506 108 D N 1.320 121.756 120.400 0.060 0.000 2.470 108 D HA 0.357 4.997 4.640 -0.000 0.000 0.238 108 D C 0.397 176.726 176.300 0.049 0.000 1.054 108 D CA 1.262 55.289 54.000 0.046 0.000 0.896 108 D CB 0.811 41.636 40.800 0.041 0.000 1.118 108 D HN 0.995 nan 8.370 nan 0.000 0.497 109 V N 1.442 121.395 119.914 0.065 0.000 3.814 109 V HA -0.199 3.921 4.120 -0.000 0.000 0.480 109 V C -0.168 175.947 176.094 0.035 0.000 0.682 109 V CA 0.536 62.864 62.300 0.047 0.000 1.959 109 V CB -1.660 30.179 31.823 0.028 0.000 2.372 109 V HN 0.139 nan 8.190 nan 0.000 0.501 110 T N 3.329 117.906 114.554 0.038 0.000 2.932 110 T HA 0.940 5.290 4.350 -0.000 0.000 0.289 110 T C 0.455 175.168 174.700 0.023 0.000 1.039 110 T CA -0.051 62.068 62.100 0.032 0.000 1.024 110 T CB 2.119 71.013 68.868 0.044 0.000 1.090 110 T HN 1.676 nan 8.240 nan 0.000 0.496 111 G N 0.256 109.069 108.800 0.022 0.000 2.368 111 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 111 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 111 G C -1.296 173.613 174.900 0.015 0.000 1.467 111 G CA -0.804 44.307 45.100 0.019 0.000 0.804 111 G HN 0.653 nan 8.290 nan 0.000 0.535 112 T N 1.502 116.066 114.554 0.016 0.000 2.743 112 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 112 T C 0.866 175.559 174.700 -0.010 0.000 0.945 112 T CA 0.035 62.138 62.100 0.006 0.000 1.030 112 T CB 0.969 69.845 68.868 0.013 0.000 0.912 112 T HN 1.121 nan 8.240 nan 0.000 0.483 113 S N 3.264 118.950 115.700 -0.023 0.000 2.549 113 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 113 S C 0.490 175.063 174.600 -0.046 0.000 1.320 113 S CA -1.098 57.080 58.200 -0.036 0.000 1.058 113 S CB 0.272 63.444 63.200 -0.047 0.000 0.882 113 S HN 0.660 nan 8.310 nan 0.000 0.498 114 K N 2.085 122.457 120.400 -0.047 0.000 2.185 114 K HA 0.395 4.715 4.320 -0.000 0.000 0.245 114 K C 0.422 176.973 176.600 -0.082 0.000 1.035 114 K CA 0.019 56.273 56.287 -0.054 0.000 0.847 114 K CB -0.759 31.713 32.500 -0.047 0.000 1.056 114 K HN 0.798 nan 8.250 nan 0.000 0.518 115 G N 0.281 109.024 108.800 -0.095 0.000 2.588 115 G HA2 0.288 4.248 3.960 -0.000 0.000 0.312 115 G HA3 0.288 4.248 3.960 -0.000 0.000 0.312 115 G C -0.154 174.619 174.900 -0.212 0.000 1.257 115 G CA -0.877 44.138 45.100 -0.141 0.000 0.994 115 G HN 0.411 nan 8.290 nan 0.000 0.498 116 K N 1.663 121.897 120.400 -0.277 0.000 2.418 116 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 116 K C 1.927 177.998 176.600 -0.882 0.000 1.035 116 K CA 0.658 56.704 56.287 -0.401 0.000 1.003 116 K CB 0.764 33.088 32.500 -0.294 0.000 0.793 116 K HN 1.003 nan 8.250 nan 0.000 0.494 117 G N 1.095 109.420 108.800 -0.792 0.000 2.363 117 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.238 117 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.238 117 G C 0.856 175.298 174.900 -0.764 0.000 1.062 117 G CA 0.661 45.138 45.100 -1.039 0.000 0.629 117 G HN 0.421 nan 8.290 nan 0.000 0.514 118 F N -3.551 116.363 119.950 -0.059 0.000 1.722 118 F HA 0.515 5.042 4.527 -0.000 0.000 0.273 118 F C 2.164 177.916 175.800 -0.080 0.000 1.184 118 F CA 1.146 59.112 58.000 -0.056 0.000 1.299 118 F CB -0.761 38.218 39.000 -0.036 0.000 1.836 118 F HN 1.589 nan 8.300 nan 0.000 0.309 119 A N 1.159 124.152 122.820 0.289 0.000 1.282 119 A HA 0.191 4.511 4.320 -0.000 0.000 0.224 119 A C 2.143 179.782 177.584 0.091 0.000 0.457 119 A CA 2.553 54.645 52.037 0.092 0.000 1.095 119 A CB -2.336 16.593 19.000 -0.117 0.000 1.470 119 A HN 2.686 nan 8.150 nan 0.000 0.723 120 G N -2.815 106.010 108.800 0.043 0.000 2.781 120 G HA2 0.414 4.374 3.960 -0.000 0.000 0.683 120 G HA3 0.414 4.374 3.960 -0.000 0.000 0.683 120 G C 0.398 175.266 174.900 -0.054 0.000 1.390 120 G CA 0.678 45.791 45.100 0.021 0.000 0.850 120 G HN 2.739 nan 8.290 nan 0.000 0.557 121 T N -1.638 112.883 114.554 -0.055 0.000 2.851 121 T HA 0.683 5.033 4.350 -0.000 0.000 0.298 121 T C 1.083 175.752 174.700 -0.052 0.000 0.977 121 T CA 0.857 62.831 62.100 -0.210 0.000 1.126 121 T CB 1.758 70.390 68.868 -0.394 0.000 0.916 121 T HN 2.309 nan 8.240 nan 0.000 0.529 122 V N 1.688 121.582 119.914 -0.033 0.000 0.498 122 V HA -0.177 3.943 4.120 -0.000 0.000 0.092 122 V C 1.991 178.098 176.094 0.021 0.000 2.329 122 V CA 1.047 63.399 62.300 0.088 0.000 3.612 122 V CB -1.707 30.180 31.823 0.106 0.000 0.898 122 V HN 0.960 nan 8.190 nan 0.000 0.940 123 K N 0.270 120.653 120.400 -0.029 0.000 2.031 123 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 123 K C 1.968 178.467 176.600 -0.170 0.000 1.049 123 K CA 2.031 58.278 56.287 -0.068 0.000 0.939 123 K CB -0.023 32.443 32.500 -0.057 0.000 0.717 123 K HN 0.418 nan 8.250 nan 0.000 0.438 124 R N -0.372 119.954 120.500 -0.291 0.000 2.075 124 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 124 R C 1.318 177.222 176.300 -0.661 0.000 1.140 124 R CA 2.424 58.151 56.100 -0.623 0.000 0.928 124 R CB -0.360 29.422 30.300 -0.863 0.000 0.834 124 R HN 0.362 nan 8.270 nan 0.000 0.429 125 W N -0.604 120.582 121.300 -0.190 0.000 3.127 125 W HA 0.367 5.027 4.660 -0.000 0.000 0.344 125 W C -0.075 176.464 176.519 0.033 0.000 1.151 125 W CA -0.210 57.041 57.345 -0.157 0.000 1.765 125 W CB 0.367 29.545 29.460 -0.471 0.000 1.085 125 W HN 0.318 nan 8.180 nan 0.000 0.596 126 N N -1.183 117.639 118.700 0.203 0.000 2.878 126 N HA -0.225 4.515 4.740 -0.000 0.000 0.247 126 N C 0.092 175.822 175.510 0.366 0.000 1.021 126 N CA -0.019 53.171 53.050 0.233 0.000 0.873 126 N CB -1.708 36.904 38.487 0.209 0.000 1.128 126 N HN 0.097 nan 8.380 nan 0.000 0.571 127 F N 1.278 121.320 119.950 0.153 0.000 2.657 127 F HA -0.069 4.458 4.527 -0.000 0.000 0.347 127 F C 1.557 177.406 175.800 0.081 0.000 1.180 127 F CA -0.005 58.063 58.000 0.114 0.000 1.383 127 F CB 0.358 39.432 39.000 0.124 0.000 1.077 127 F HN -0.058 nan 8.300 nan 0.000 0.622 128 R N 0.768 121.375 120.500 0.180 0.000 2.486 128 R HA 0.277 4.617 4.340 -0.000 0.000 0.286 128 R C -0.458 175.909 176.300 0.112 0.000 0.999 128 R CA -0.706 55.462 56.100 0.113 0.000 0.993 128 R CB 1.283 31.613 30.300 0.049 0.000 1.084 128 R HN 0.512 nan 8.270 nan 0.000 0.487 129 T N 2.785 117.403 114.554 0.105 0.000 2.919 129 T HA 0.032 4.382 4.350 -0.000 0.000 0.302 129 T C 0.593 175.339 174.700 0.076 0.000 1.031 129 T CA -0.406 61.759 62.100 0.108 0.000 1.127 129 T CB 0.735 69.670 68.868 0.113 0.000 0.952 129 T HN 0.375 nan 8.240 nan 0.000 0.540 130 Q N 1.199 121.037 119.800 0.064 0.000 2.700 130 Q HA 0.094 4.434 4.340 -0.000 0.000 0.191 130 Q C -0.347 175.683 176.000 0.050 0.000 1.134 130 Q CA -0.369 55.448 55.803 0.024 0.000 1.193 130 Q CB 0.260 28.982 28.738 -0.026 0.000 1.250 130 Q HN 0.584 nan 8.270 nan 0.000 0.670 131 D N -0.585 119.834 120.400 0.032 0.000 2.389 131 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 131 D C 0.106 176.483 176.300 0.129 0.000 1.128 131 D CA 0.196 54.243 54.000 0.079 0.000 0.884 131 D CB 1.076 41.920 40.800 0.074 0.000 1.194 131 D HN 0.574 nan 8.370 nan 0.000 0.441 132 A N 2.195 125.134 122.820 0.198 0.000 2.132 132 A HA 0.106 4.426 4.320 -0.000 0.000 0.213 132 A C 1.176 178.903 177.584 0.237 0.000 1.154 132 A CA 0.729 52.960 52.037 0.323 0.000 0.753 132 A CB 0.225 19.335 19.000 0.183 0.000 0.826 132 A HN 0.511 nan 8.150 nan 0.000 0.469 133 T N -3.991 110.659 114.554 0.159 0.000 2.573 133 T HA 0.456 4.806 4.350 -0.000 0.000 0.259 133 T C 0.138 174.924 174.700 0.144 0.000 0.886 133 T CA 0.104 62.259 62.100 0.091 0.000 1.110 133 T CB 0.510 69.371 68.868 -0.010 0.000 1.421 133 T HN 0.343 nan 8.240 nan 0.000 0.523 134 H N -1.237 117.851 119.070 0.029 0.000 3.211 134 H HA -0.209 4.347 4.556 0.000 0.000 0.240 134 H C 0.960 176.293 175.328 0.008 0.000 1.148 134 H CA 1.898 57.956 56.048 0.016 0.000 1.160 134 H CB -1.427 28.343 29.762 0.013 0.000 1.232 134 H HN 1.167 nan 8.280 nan 0.000 0.321 135 G N -0.309 108.551 108.800 0.099 0.000 2.705 135 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.193 135 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.193 135 G C 0.197 175.114 174.900 0.029 0.000 1.015 135 G CA 0.092 45.225 45.100 0.057 0.000 0.743 135 G HN 0.535 nan 8.290 nan 0.000 0.476 136 N N 1.194 119.906 118.700 0.020 0.000 2.225 136 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 136 N C -0.611 174.863 175.510 -0.059 0.000 1.252 136 N CA 1.359 54.369 53.050 -0.067 0.000 0.833 136 N CB 0.246 38.629 38.487 -0.174 0.000 1.068 136 N HN 0.184 nan 8.380 nan 0.000 0.468 137 S N 4.431 120.079 115.700 -0.088 0.000 2.622 137 S HA 0.315 4.785 4.470 -0.000 0.000 0.283 137 S C 0.558 175.131 174.600 -0.046 0.000 1.197 137 S CA -0.599 57.583 58.200 -0.031 0.000 1.146 137 S CB 0.183 63.375 63.200 -0.013 0.000 1.007 137 S HN 0.652 nan 8.310 nan 0.000 0.478 138 L N 1.432 122.672 121.223 0.028 0.000 3.843 138 L HA -0.200 4.140 4.340 -0.000 0.000 0.411 138 L C -0.243 176.623 176.870 -0.007 0.000 1.205 138 L CA 0.357 55.244 54.840 0.078 0.000 0.945 138 L CB -2.076 40.014 42.059 0.050 0.000 1.929 138 L HN 0.546 nan 8.230 nan 0.000 0.934 139 S N -1.351 114.199 115.700 -0.250 0.000 2.312 139 S HA 0.430 4.900 4.470 -0.000 0.000 0.173 139 S C 0.399 174.758 174.600 -0.401 0.000 1.488 139 S CA -0.830 57.244 58.200 -0.210 0.000 1.239 139 S CB 0.392 63.505 63.200 -0.145 0.000 1.215 139 S HN 0.337 nan 8.310 nan 0.000 0.438 140 H N 1.269 120.363 119.070 0.040 0.000 2.258 140 H HA 0.273 4.829 4.556 -0.000 0.000 0.250 140 H C 1.199 176.563 175.328 0.060 0.000 0.908 140 H CA -0.213 55.862 56.048 0.045 0.000 1.096 140 H CB 0.419 30.203 29.762 0.038 0.000 1.422 140 H HN 0.259 nan 8.280 nan 0.000 0.469 141 R N 2.127 122.758 120.500 0.217 0.000 2.317 141 R HA 0.114 4.454 4.340 -0.000 0.000 0.208 141 R C 0.867 177.251 176.300 0.141 0.000 0.914 141 R CA -0.013 56.179 56.100 0.153 0.000 1.060 141 R CB 0.586 30.956 30.300 0.116 0.000 1.015 141 R HN 0.073 nan 8.270 nan 0.000 0.498 142 V N -0.067 119.922 119.914 0.125 0.000 3.237 142 V HA 0.104 4.224 4.120 -0.000 0.000 0.305 142 V C -1.603 174.586 176.094 0.159 0.000 1.096 142 V CA -1.114 61.253 62.300 0.112 0.000 1.130 142 V CB 0.842 32.707 31.823 0.069 0.000 1.048 142 V HN -0.038 nan 8.190 nan 0.000 0.484 143 P HA 0.232 nan 4.420 nan 0.000 0.217 143 P C 0.759 178.148 177.300 0.148 0.000 1.154 143 P CA 1.156 64.422 63.100 0.276 0.000 0.841 143 P CB -0.426 31.416 31.700 0.236 0.000 0.790 144 G N 0.718 109.563 108.800 0.076 0.000 3.295 144 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.627 144 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.627 144 G C -0.060 174.836 174.900 -0.007 0.000 0.847 144 G CA -0.050 45.062 45.100 0.019 0.000 0.907 144 G HN 0.466 nan 8.290 nan 0.000 0.502 145 S N 0.217 115.907 115.700 -0.016 0.000 3.574 145 S HA -0.164 4.306 4.470 -0.000 0.000 0.855 145 S C 1.055 175.634 174.600 -0.035 0.000 1.158 145 S CA 1.503 59.683 58.200 -0.034 0.000 1.026 145 S CB -0.585 62.584 63.200 -0.052 0.000 1.064 145 S HN 2.264 nan 8.310 nan 0.000 0.286 146 I N 2.581 123.125 120.570 -0.044 0.000 3.994 146 I HA 0.686 4.855 4.170 -0.000 0.000 0.323 146 I C 0.530 176.582 176.117 -0.109 0.000 1.501 146 I CA 0.271 61.543 61.300 -0.047 0.000 1.112 146 I CB 0.286 38.278 38.000 -0.014 0.000 1.254 146 I HN 0.890 nan 8.210 nan 0.000 0.495 147 G N 0.702 109.426 108.800 -0.127 0.000 2.342 147 G HA2 0.342 4.301 3.960 -0.000 0.000 0.297 147 G HA3 0.342 4.301 3.960 -0.000 0.000 0.297 147 G C -1.343 173.465 174.900 -0.154 0.000 1.313 147 G CA -0.442 44.538 45.100 -0.199 0.000 0.830 147 G HN 0.169 nan 8.290 nan 0.000 0.506 148 Q N -0.442 119.251 119.800 -0.178 0.000 3.007 148 Q HA 0.459 4.799 4.340 -0.000 0.000 0.263 148 Q C 0.891 176.841 176.000 -0.083 0.000 1.155 148 Q CA 0.023 55.762 55.803 -0.108 0.000 0.415 148 Q CB 0.052 28.738 28.738 -0.088 0.000 5.520 148 Q HN 0.550 nan 8.270 nan 0.000 0.331 149 N N -1.321 117.343 118.700 -0.060 0.000 3.470 149 N HA 0.030 4.770 4.740 -0.000 0.000 0.361 149 N C 0.475 175.964 175.510 -0.034 0.000 1.536 149 N CA -0.057 52.968 53.050 -0.043 0.000 0.642 149 N CB 0.033 38.503 38.487 -0.029 0.000 2.002 149 N HN 0.394 nan 8.380 nan 0.000 0.620 150 Q N 0.076 119.864 119.800 -0.021 0.000 2.325 150 Q HA -0.130 4.210 4.340 -0.000 0.000 0.211 150 Q C 0.914 176.911 176.000 -0.005 0.000 0.988 150 Q CA 2.071 57.866 55.803 -0.013 0.000 0.887 150 Q CB -0.401 28.333 28.738 -0.007 0.000 0.915 150 Q HN 0.581 nan 8.270 nan 0.000 0.440 151 T N 1.265 115.816 114.554 -0.004 0.000 2.411 151 T HA -0.113 4.237 4.350 -0.000 0.000 0.240 151 T C -0.950 173.763 174.700 0.023 0.000 1.311 151 T CA 1.699 63.807 62.100 0.013 0.000 1.306 151 T CB -0.982 67.898 68.868 0.020 0.000 0.872 151 T HN 0.355 nan 8.240 nan 0.000 0.390 152 P HA 0.071 nan 4.420 nan 0.000 0.219 152 P C 0.962 178.276 177.300 0.024 0.000 1.146 152 P CA 1.365 64.506 63.100 0.067 0.000 0.808 152 P CB -0.452 31.268 31.700 0.034 0.000 0.779 153 G N 0.242 109.031 108.800 -0.018 0.000 2.296 153 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.282 153 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.282 153 G C 0.055 174.942 174.900 -0.022 0.000 1.014 153 G CA 0.997 46.086 45.100 -0.020 0.000 0.812 153 G HN 0.639 nan 8.290 nan 0.000 0.508 154 K N -2.677 117.691 120.400 -0.053 0.000 2.615 154 K HA 0.676 4.996 4.320 -0.000 0.000 0.291 154 K C -1.230 175.273 176.600 -0.161 0.000 1.017 154 K CA -1.171 55.087 56.287 -0.048 0.000 0.882 154 K CB 1.357 33.877 32.500 0.033 0.000 1.522 154 K HN 0.223 nan 8.250 nan 0.000 0.412 155 V N 2.236 122.084 119.914 -0.110 0.000 2.427 155 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 155 V C -0.523 175.558 176.094 -0.023 0.000 1.034 155 V CA -0.707 61.489 62.300 -0.173 0.000 0.893 155 V CB 0.615 32.391 31.823 -0.079 0.000 0.982 155 V HN 0.529 nan 8.190 nan 0.000 0.452 156 F N 2.710 122.652 119.950 -0.012 0.000 2.450 156 F HA 0.333 4.860 4.527 0.000 0.000 0.339 156 F C 0.973 176.764 175.800 -0.017 0.000 1.146 156 F CA -1.079 56.912 58.000 -0.015 0.000 1.267 156 F CB 0.209 39.195 39.000 -0.022 0.000 1.178 156 F HN 0.361 nan 8.300 nan 0.000 0.585 157 K N 0.678 121.194 120.400 0.194 0.000 2.448 157 K HA 0.325 4.645 4.320 -0.000 0.000 0.278 157 K C 0.948 177.590 176.600 0.069 0.000 1.009 157 K CA 1.012 57.355 56.287 0.092 0.000 0.995 157 K CB 0.027 32.557 32.500 0.052 0.000 0.917 157 K HN 0.882 nan 8.250 nan 0.000 0.481 158 G N 1.801 110.623 108.800 0.038 0.000 2.213 158 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 158 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 158 G C 0.029 174.895 174.900 -0.058 0.000 0.991 158 G CA -0.394 44.703 45.100 -0.006 0.000 0.629 158 G HN 0.485 nan 8.290 nan 0.000 0.517 159 K N 1.927 122.320 120.400 -0.011 0.000 2.404 159 K HA 0.011 4.331 4.320 -0.000 0.000 0.271 159 K C 0.743 177.266 176.600 -0.128 0.000 1.130 159 K CA 0.492 56.754 56.287 -0.041 0.000 1.181 159 K CB -0.048 32.452 32.500 -0.001 0.000 0.840 159 K HN 0.499 nan 8.250 nan 0.000 0.483 160 K N 4.534 124.738 120.400 -0.326 0.000 2.405 160 K HA -0.081 4.239 4.320 -0.000 0.000 0.276 160 K C 0.365 176.817 176.600 -0.246 0.000 1.099 160 K CA 0.751 56.588 56.287 -0.750 0.000 1.120 160 K CB 0.205 32.020 32.500 -1.142 0.000 0.877 160 K HN 0.441 nan 8.250 nan 0.000 0.472 161 M N 1.295 120.928 119.600 0.055 0.000 2.719 161 M HA 0.402 4.882 4.480 -0.000 0.000 0.291 161 M C -0.434 176.038 176.300 0.286 0.000 1.264 161 M CA -0.965 54.428 55.300 0.156 0.000 0.811 161 M CB 1.921 34.588 32.600 0.113 0.000 1.756 161 M HN 0.553 nan 8.290 nan 0.000 0.464 162 A N 0.387 123.293 122.820 0.143 0.000 2.425 162 A HA 0.764 5.084 4.320 -0.000 0.000 0.242 162 A C 0.197 177.832 177.584 0.086 0.000 1.077 162 A CA 0.461 52.548 52.037 0.083 0.000 0.781 162 A CB -0.128 18.907 19.000 0.058 0.000 1.020 162 A HN 0.967 nan 8.150 nan 0.000 0.494 163 G N -0.576 108.246 108.800 0.036 0.000 2.325 163 G HA2 0.496 4.456 3.960 -0.000 0.000 0.297 163 G HA3 0.496 4.456 3.960 -0.000 0.000 0.297 163 G C -0.790 174.097 174.900 -0.021 0.000 1.448 163 G CA -0.330 44.792 45.100 0.037 0.000 0.838 163 G HN 1.193 nan 8.290 nan 0.000 0.579 164 Q N 0.066 119.859 119.800 -0.011 0.000 2.751 164 Q HA 0.156 4.496 4.340 -0.000 0.000 0.338 164 Q C 0.215 176.132 176.000 -0.138 0.000 1.085 164 Q CA 0.844 56.606 55.803 -0.069 0.000 1.123 164 Q CB -0.072 28.640 28.738 -0.044 0.000 0.975 164 Q HN 0.665 nan 8.270 nan 0.000 0.399 165 M N 5.220 124.691 119.600 -0.215 0.000 2.149 165 M HA 0.586 5.066 4.480 -0.000 0.000 0.342 165 M C 0.045 176.211 176.300 -0.223 0.000 1.068 165 M CA 0.823 55.976 55.300 -0.246 0.000 0.991 165 M CB 0.661 33.088 32.600 -0.288 0.000 1.596 165 M HN 0.856 nan 8.290 nan 0.000 0.439 166 G N 4.009 112.704 108.800 -0.176 0.000 2.610 166 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.304 166 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.304 166 G C -0.165 174.671 174.900 -0.107 0.000 1.309 166 G CA -0.113 44.904 45.100 -0.139 0.000 0.906 166 G HN 1.278 nan 8.290 nan 0.000 0.521 167 N N -0.873 117.777 118.700 -0.085 0.000 2.800 167 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 167 N C 0.607 176.091 175.510 -0.042 0.000 1.078 167 N CA 2.865 55.879 53.050 -0.060 0.000 0.804 167 N CB -1.051 37.397 38.487 -0.065 0.000 1.135 167 N HN 1.238 nan 8.380 nan 0.000 0.565 168 E N -1.020 119.153 120.200 -0.044 0.000 2.284 168 E HA 0.350 4.699 4.350 -0.000 0.000 0.255 168 E C 0.954 177.545 176.600 -0.016 0.000 1.052 168 E CA -0.892 55.491 56.400 -0.028 0.000 0.904 168 E CB 1.316 30.997 29.700 -0.032 0.000 1.217 168 E HN 0.225 nan 8.360 nan 0.000 0.438 169 R N 0.055 120.552 120.500 -0.005 0.000 2.213 169 R HA -0.017 4.323 4.340 -0.000 0.000 0.198 169 R C 0.200 176.501 176.300 0.002 0.000 1.047 169 R CA 1.459 57.562 56.100 0.005 0.000 0.951 169 R CB -0.562 29.745 30.300 0.011 0.000 0.730 169 R HN 0.636 nan 8.270 nan 0.000 0.493 170 V N 0.309 120.225 119.914 0.005 0.000 3.456 170 V HA -0.172 3.948 4.120 -0.000 0.000 0.495 170 V C -0.808 175.292 176.094 0.010 0.000 0.682 170 V CA 0.875 63.178 62.300 0.005 0.000 2.042 170 V CB -1.299 30.520 31.823 -0.006 0.000 2.479 170 V HN 0.983 nan 8.190 nan 0.000 0.506 171 T N 3.638 118.201 114.554 0.014 0.000 2.930 171 T HA 0.862 5.212 4.350 -0.000 0.000 0.290 171 T C 0.491 175.200 174.700 0.016 0.000 1.052 171 T CA -0.015 62.097 62.100 0.019 0.000 1.017 171 T CB 1.975 70.859 68.868 0.027 0.000 1.137 171 T HN 1.470 nan 8.240 nan 0.000 0.511 172 V N 0.550 120.474 119.914 0.017 0.000 2.784 172 V HA 0.406 4.526 4.120 -0.000 0.000 0.231 172 V C 0.542 176.645 176.094 0.015 0.000 1.128 172 V CA 0.383 62.691 62.300 0.013 0.000 1.178 172 V CB -1.208 30.620 31.823 0.009 0.000 0.943 172 V HN 1.100 nan 8.190 nan 0.000 0.500 173 Q N -1.053 118.757 119.800 0.018 0.000 1.227 173 Q HA -0.088 4.252 4.340 -0.000 0.000 0.106 173 Q C 0.263 176.271 176.000 0.012 0.000 1.170 173 Q CA 0.283 56.096 55.803 0.016 0.000 0.295 173 Q CB -0.894 27.852 28.738 0.014 0.000 5.268 173 Q HN 0.560 nan 8.270 nan 0.000 0.305 174 S N -0.355 115.351 115.700 0.010 0.000 3.687 174 S HA -0.257 4.213 4.470 -0.000 0.000 0.619 174 S C -0.158 174.448 174.600 0.011 0.000 2.483 174 S CA 1.569 59.774 58.200 0.008 0.000 4.088 174 S CB -0.573 62.630 63.200 0.005 0.000 0.326 174 S HN 1.593 nan 8.310 nan 0.000 0.982 175 L N 0.458 121.686 121.223 0.008 0.000 2.108 175 L HA -0.099 4.241 4.340 -0.000 0.000 0.685 175 L C -0.908 175.970 176.870 0.013 0.000 1.058 175 L CA 0.281 55.126 54.840 0.009 0.000 1.399 175 L CB -1.297 40.770 42.059 0.014 0.000 2.171 175 L HN 0.822 nan 8.230 nan 0.000 0.994 176 D N 1.646 122.051 120.400 0.007 0.000 2.455 176 D HA 0.302 4.942 4.640 -0.000 0.000 0.241 176 D C 0.397 176.706 176.300 0.015 0.000 1.138 176 D CA -0.149 53.856 54.000 0.009 0.000 0.877 176 D CB 0.680 41.481 40.800 0.002 0.000 1.187 176 D HN 0.245 nan 8.370 nan 0.000 0.451 177 V N 1.415 121.345 119.914 0.027 0.000 2.397 177 V HA 0.027 4.147 4.120 -0.000 0.000 0.262 177 V C 1.022 177.126 176.094 0.016 0.000 1.047 177 V CA -0.445 61.876 62.300 0.034 0.000 1.003 177 V CB 0.734 32.597 31.823 0.065 0.000 1.037 177 V HN 0.460 nan 8.190 nan 0.000 0.480 178 V N 4.115 124.031 119.914 0.003 0.000 2.649 178 V HA 0.171 4.291 4.120 -0.000 0.000 0.248 178 V C 1.119 177.211 176.094 -0.004 0.000 1.054 178 V CA 1.432 63.729 62.300 -0.005 0.000 1.073 178 V CB -0.181 31.633 31.823 -0.015 0.000 0.699 178 V HN 0.999 nan 8.190 nan 0.000 0.463 179 R N -1.166 119.329 120.500 -0.008 0.000 2.594 179 R HA 0.545 4.885 4.340 -0.000 0.000 0.265 179 R C -2.044 174.244 176.300 -0.020 0.000 1.070 179 R CA -0.379 55.715 56.100 -0.010 0.000 0.909 179 R CB 2.329 32.620 30.300 -0.014 0.000 1.243 179 R HN -0.006 nan 8.270 nan 0.000 0.455 180 V N 2.178 122.082 119.914 -0.016 0.000 2.881 180 V HA 0.561 4.681 4.120 -0.000 0.000 0.316 180 V C -0.917 175.157 176.094 -0.034 0.000 1.070 180 V CA -0.378 61.902 62.300 -0.034 0.000 0.976 180 V CB 1.925 33.742 31.823 -0.011 0.000 1.038 180 V HN 0.845 nan 8.190 nan 0.000 0.446 181 D N 1.338 121.708 120.400 -0.050 0.000 2.329 181 D HA 0.437 5.077 4.640 -0.000 0.000 0.217 181 D C -0.042 176.230 176.300 -0.047 0.000 1.317 181 D CA 0.135 54.112 54.000 -0.039 0.000 0.928 181 D CB 0.937 41.718 40.800 -0.032 0.000 1.544 181 D HN 0.739 nan 8.370 nan 0.000 0.499 182 A N 2.468 125.263 122.820 -0.042 0.000 2.404 182 A HA 0.394 4.714 4.320 -0.000 0.000 0.258 182 A C 0.638 178.203 177.584 -0.031 0.000 1.644 182 A CA 0.915 52.927 52.037 -0.042 0.000 0.847 182 A CB -0.304 18.676 19.000 -0.033 0.000 1.473 182 A HN 0.660 nan 8.150 nan 0.000 0.602 183 E N -1.866 118.319 120.200 -0.025 0.000 2.360 183 E HA -0.285 4.065 4.350 -0.000 0.000 0.236 183 E C 0.418 177.005 176.600 -0.021 0.000 1.312 183 E CA 1.570 57.959 56.400 -0.019 0.000 0.714 183 E CB -1.252 28.440 29.700 -0.013 0.000 1.202 183 E HN 0.638 nan 8.360 nan 0.000 0.386 184 R N -0.789 119.694 120.500 -0.029 0.000 2.246 184 R HA -0.007 4.333 4.340 -0.000 0.000 0.080 184 R C -0.691 175.584 176.300 -0.042 0.000 0.556 184 R CA 0.387 56.469 56.100 -0.031 0.000 1.118 184 R CB 0.048 30.332 30.300 -0.027 0.000 1.062 184 R HN 0.147 nan 8.270 nan 0.000 0.514 185 N N 0.518 119.187 118.700 -0.052 0.000 2.754 185 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 185 N C -1.281 174.178 175.510 -0.086 0.000 1.093 185 N CA 1.124 54.132 53.050 -0.070 0.000 0.699 185 N CB -0.996 37.456 38.487 -0.059 0.000 1.016 185 N HN 0.180 nan 8.380 nan 0.000 0.552 186 L N 0.147 121.318 121.223 -0.087 0.000 2.330 186 L HA 0.797 5.137 4.340 -0.000 0.000 0.271 186 L C -0.601 176.199 176.870 -0.118 0.000 1.013 186 L CA -0.860 53.927 54.840 -0.088 0.000 0.816 186 L CB 1.704 43.727 42.059 -0.061 0.000 1.287 186 L HN 0.142 nan 8.230 nan 0.000 0.435 187 L N 4.244 125.398 121.223 -0.116 0.000 2.676 187 L HA 0.447 4.787 4.340 -0.000 0.000 0.262 187 L C -1.845 174.976 176.870 -0.082 0.000 0.965 187 L CA -0.209 54.557 54.840 -0.124 0.000 0.920 187 L CB 1.387 43.319 42.059 -0.211 0.000 1.260 187 L HN 0.380 nan 8.230 nan 0.000 0.422 188 L N 6.168 127.358 121.223 -0.055 0.000 2.268 188 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 188 L C 0.235 177.088 176.870 -0.028 0.000 1.064 188 L CA -0.787 54.029 54.840 -0.040 0.000 0.824 188 L CB 1.251 43.290 42.059 -0.033 0.000 1.202 188 L HN 0.541 nan 8.230 nan 0.000 0.433 189 V N 0.961 120.859 119.914 -0.026 0.000 3.096 189 V HA 0.409 4.529 4.120 -0.000 0.000 0.319 189 V C 0.459 176.543 176.094 -0.017 0.000 1.082 189 V CA -1.212 61.081 62.300 -0.012 0.000 1.022 189 V CB 1.578 33.399 31.823 -0.003 0.000 1.103 189 V HN 0.609 nan 8.190 nan 0.000 0.455 190 K N 2.170 122.563 120.400 -0.012 0.000 2.978 190 K HA 0.350 4.670 4.320 -0.000 0.000 0.261 190 K C 0.673 177.260 176.600 -0.022 0.000 1.181 190 K CA 0.957 57.233 56.287 -0.019 0.000 1.164 190 K CB -1.292 31.200 32.500 -0.013 0.000 1.331 190 K HN 1.646 nan 8.250 nan 0.000 0.266 191 G N 1.273 110.057 108.800 -0.027 0.000 3.688 191 G HA2 0.076 4.036 3.960 -0.000 0.000 0.378 191 G HA3 0.076 4.036 3.960 -0.000 0.000 0.378 191 G C 0.050 174.937 174.900 -0.022 0.000 0.923 191 G CA 0.008 45.091 45.100 -0.029 0.000 1.281 191 G HN 1.499 nan 8.290 nan 0.000 0.567 192 A N -0.453 122.354 122.820 -0.022 0.000 3.810 192 A HA 0.411 4.731 4.320 -0.000 0.000 0.239 192 A C 0.684 178.259 177.584 -0.014 0.000 1.198 192 A CA 0.673 52.699 52.037 -0.018 0.000 0.765 192 A CB -1.811 17.178 19.000 -0.017 0.000 1.007 192 A HN 2.752 nan 8.150 nan 0.000 0.403 193 V N -0.751 119.154 119.914 -0.015 0.000 2.919 193 V HA 1.027 5.147 4.120 -0.000 0.000 0.316 193 V C -2.082 174.004 176.094 -0.014 0.000 1.077 193 V CA -1.711 60.582 62.300 -0.012 0.000 0.977 193 V CB 1.840 33.656 31.823 -0.011 0.000 1.039 193 V HN 0.692 nan 8.190 nan 0.000 0.441 194 P HA 0.539 nan 4.420 nan 0.000 0.274 194 P C 0.238 177.529 177.300 -0.015 0.000 1.246 194 P CA 1.150 64.241 63.100 -0.015 0.000 0.795 194 P CB 0.804 32.498 31.700 -0.011 0.000 1.006 195 G N -0.601 108.188 108.800 -0.018 0.000 2.690 195 G HA2 0.240 4.200 3.960 -0.000 0.000 0.686 195 G HA3 0.240 4.200 3.960 -0.000 0.000 0.686 195 G C -0.346 174.544 174.900 -0.017 0.000 1.277 195 G CA -0.371 44.719 45.100 -0.016 0.000 0.799 195 G HN 0.622 nan 8.290 nan 0.000 0.613 196 A N 0.687 123.497 122.820 -0.016 0.000 2.327 196 A HA 0.839 5.159 4.320 -0.000 0.000 0.255 196 A C 1.334 178.911 177.584 -0.013 0.000 1.099 196 A CA 0.901 52.928 52.037 -0.015 0.000 0.801 196 A CB -0.093 18.898 19.000 -0.014 0.000 1.062 196 A HN 2.240 nan 8.150 nan 0.000 0.496 197 T N -0.339 114.207 114.554 -0.013 0.000 2.937 197 T HA 0.408 4.758 4.350 -0.000 0.000 0.316 197 T C 1.415 176.109 174.700 -0.009 0.000 1.079 197 T CA 0.673 62.765 62.100 -0.013 0.000 1.131 197 T CB 0.510 69.371 68.868 -0.012 0.000 1.000 197 T HN 2.249 nan 8.240 nan 0.000 0.549 198 G N 1.649 110.442 108.800 -0.011 0.000 2.205 198 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 198 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 198 G C 0.293 175.195 174.900 0.003 0.000 0.980 198 G CA 0.175 45.272 45.100 -0.005 0.000 0.632 198 G HN 1.377 nan 8.290 nan 0.000 0.533 199 S N 0.725 116.427 115.700 0.003 0.000 2.610 199 S HA 0.581 5.051 4.470 -0.000 0.000 0.273 199 S C -0.085 174.522 174.600 0.012 0.000 1.274 199 S CA -0.628 57.582 58.200 0.016 0.000 1.023 199 S CB 1.877 65.085 63.200 0.014 0.000 0.962 199 S HN 0.224 nan 8.310 nan 0.000 0.523 200 D N 0.536 120.960 120.400 0.040 0.000 2.378 200 D HA 0.375 5.015 4.640 -0.000 0.000 0.238 200 D C -0.548 175.740 176.300 -0.020 0.000 1.180 200 D CA 0.178 54.187 54.000 0.015 0.000 0.895 200 D CB 0.325 41.205 40.800 0.132 0.000 1.192 200 D HN 0.283 nan 8.370 nan 0.000 0.438 201 L N 1.332 122.498 121.223 -0.094 0.000 2.482 201 L HA 0.415 4.755 4.340 -0.000 0.000 0.263 201 L C -0.931 175.871 176.870 -0.113 0.000 0.957 201 L CA -0.377 54.418 54.840 -0.075 0.000 0.836 201 L CB 1.876 43.892 42.059 -0.071 0.000 1.324 201 L HN 0.311 nan 8.230 nan 0.000 0.406 202 I N 4.402 124.950 120.570 -0.037 0.000 2.405 202 I HA 0.359 4.529 4.170 -0.000 0.000 0.280 202 I C -0.397 175.778 176.117 0.097 0.000 1.027 202 I CA -0.860 60.452 61.300 0.021 0.000 1.161 202 I CB 1.844 39.878 38.000 0.056 0.000 1.300 202 I HN 0.274 nan 8.210 nan 0.000 0.463 203 V N 7.943 127.923 119.914 0.111 0.000 2.407 203 V HA 0.459 4.579 4.120 -0.000 0.000 0.278 203 V C -0.317 175.945 176.094 0.279 0.000 1.037 203 V CA 0.004 62.412 62.300 0.179 0.000 0.900 203 V CB 1.139 33.056 31.823 0.157 0.000 0.983 203 V HN 0.683 nan 8.190 nan 0.000 0.459 204 K N 6.285 126.797 120.400 0.188 0.000 2.395 204 K HA 0.590 4.910 4.320 -0.000 0.000 0.247 204 K C -2.869 173.712 176.600 -0.032 0.000 0.973 204 K CA -2.080 54.250 56.287 0.071 0.000 0.828 204 K CB 2.013 34.583 32.500 0.116 0.000 1.272 204 K HN 0.352 nan 8.250 nan 0.000 0.439 205 P HA -0.052 nan 4.420 nan 0.000 0.265 205 P C -0.757 176.504 177.300 -0.067 0.000 1.193 205 P CA 0.031 63.025 63.100 -0.176 0.000 0.765 205 P CB 0.457 32.017 31.700 -0.232 0.000 0.823 206 A N 3.102 125.900 122.820 -0.037 0.000 2.555 206 A HA 0.122 4.442 4.320 -0.000 0.000 0.233 206 A C 1.207 178.780 177.584 -0.018 0.000 1.060 206 A CA 0.397 52.426 52.037 -0.013 0.000 0.759 206 A CB -0.375 18.622 19.000 -0.006 0.000 0.995 206 A HN 0.556 nan 8.150 nan 0.000 0.506 207 V N -0.846 119.065 119.914 -0.005 0.000 3.578 207 V HA 0.323 4.443 4.120 -0.000 0.000 0.290 207 V C 0.470 176.563 176.094 -0.003 0.000 1.376 207 V CA 0.387 62.684 62.300 -0.005 0.000 1.083 207 V CB -0.970 30.855 31.823 0.003 0.000 0.911 207 V HN 0.729 nan 8.190 nan 0.000 0.433 208 K N 0.635 121.033 120.400 -0.002 0.000 2.393 208 K HA 0.848 5.168 4.320 -0.000 0.000 0.241 208 K C 0.542 177.140 176.600 -0.005 0.000 1.055 208 K CA -0.254 56.032 56.287 -0.002 0.000 0.951 208 K CB 1.613 34.114 32.500 0.002 0.000 1.285 208 K HN 0.318 nan 8.250 nan 0.000 0.500 209 A N 0.000 122.818 122.820 -0.003 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 209 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486