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 2qiw_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSDLKSLAT KFASDHESGK LLVLPTVWDT WSAGLVEEAG FSGLTIGSHP DATA SEQUENCE VADATGSSDG ENXNFADYXA VVKKITSAVS IPVSVDVESG YGLSPADLIA DATA SEQUENCE QILEAGAVGI NVEDVVHSEG KRVREAQEHA DYIAAARQAA DVAGVDVVIN DATA SEQUENCE GRTDAVKLGA DVFEDPXVEA IKRIKLXEQA GARSVYPVGL STAEQVERLV DATA SEQUENCE DAVSVPVNIT AHPVDGHGAG DLATLAGLGV RRVTFGPLWQ KWLAATSAQQ DATA SEQUENCE LKGWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.893 174.900 -0.012 0.000 0.946 0 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 3 D N 2.001 122.397 120.400 -0.007 0.000 2.144 3 D HA 0.008 4.649 4.640 0.001 0.000 0.199 3 D C 1.859 178.152 176.300 -0.012 0.000 0.984 3 D CA 0.855 54.849 54.000 -0.009 0.000 0.834 3 D CB -0.236 40.556 40.800 -0.013 0.000 0.955 3 D HN 0.205 nan 8.370 nan 0.000 0.465 4 L N 1.194 122.409 121.223 -0.014 0.000 2.017 4 L HA -0.144 4.196 4.340 0.001 0.000 0.208 4 L C 1.998 178.865 176.870 -0.005 0.000 1.073 4 L CA 1.760 56.590 54.840 -0.017 0.000 0.745 4 L CB -0.231 41.818 42.059 -0.017 0.000 0.894 4 L HN -0.140 nan 8.230 nan 0.000 0.432 5 K N -1.255 119.146 120.400 0.001 0.000 2.063 5 K HA -0.179 4.142 4.320 0.001 0.000 0.208 5 K C 2.351 178.960 176.600 0.016 0.000 1.048 5 K CA 1.548 57.840 56.287 0.009 0.000 0.928 5 K CB -0.382 32.123 32.500 0.007 0.000 0.713 5 K HN 0.390 nan 8.250 nan 0.000 0.442 6 S N 1.059 116.766 115.700 0.011 0.000 2.368 6 S HA -0.092 4.379 4.470 0.001 0.000 0.225 6 S C 1.952 176.567 174.600 0.025 0.000 1.030 6 S CA 0.876 59.086 58.200 0.016 0.000 0.999 6 S CB -0.193 63.012 63.200 0.009 0.000 0.844 6 S HN 0.205 nan 8.310 nan 0.000 0.459 7 L N 0.990 122.220 121.223 0.012 0.000 2.012 7 L HA -0.097 4.244 4.340 0.001 0.000 0.210 7 L C 3.013 179.911 176.870 0.047 0.000 1.073 7 L CA 1.384 56.228 54.840 0.006 0.000 0.748 7 L CB -0.720 41.316 42.059 -0.039 0.000 0.891 7 L HN 0.460 nan 8.230 nan 0.000 0.431 8 A N -0.706 122.143 122.820 0.049 0.000 1.902 8 A HA -0.193 4.127 4.320 0.001 0.000 0.217 8 A C 2.338 179.999 177.584 0.129 0.000 1.181 8 A CA 2.276 54.374 52.037 0.101 0.000 0.623 8 A CB -0.911 18.127 19.000 0.063 0.000 0.818 8 A HN 0.390 nan 8.150 nan 0.000 0.443 9 T N -0.109 114.494 114.554 0.081 0.000 2.746 9 T HA -0.149 4.202 4.350 0.001 0.000 0.267 9 T C 2.055 176.810 174.700 0.092 0.000 1.039 9 T CA 1.834 63.976 62.100 0.070 0.000 1.142 9 T CB -0.198 68.696 68.868 0.043 0.000 0.866 9 T HN 0.511 nan 8.240 nan 0.000 0.444 10 K N 1.077 121.538 120.400 0.101 0.000 2.032 10 K HA -0.071 4.250 4.320 0.001 0.000 0.209 10 K C 1.842 178.562 176.600 0.201 0.000 1.048 10 K CA 1.330 57.688 56.287 0.117 0.000 0.927 10 K CB -0.950 31.609 32.500 0.099 0.000 0.712 10 K HN 0.242 nan 8.250 nan 0.000 0.441 11 F N 0.851 120.836 119.950 0.057 0.000 2.095 11 F HA -0.094 4.433 4.527 0.001 0.000 0.298 11 F C 2.075 177.984 175.800 0.182 0.000 1.104 11 F CA 1.541 59.609 58.000 0.115 0.000 1.232 11 F CB -1.021 38.025 39.000 0.077 0.000 0.987 11 F HN 0.141 nan 8.300 nan 0.000 0.475 12 A N -0.422 122.491 122.820 0.156 0.000 1.902 12 A HA -0.192 4.128 4.320 0.001 0.000 0.217 12 A C 2.379 179.992 177.584 0.048 0.000 1.181 12 A CA 2.310 54.361 52.037 0.023 0.000 0.623 12 A CB -1.347 17.665 19.000 0.021 0.000 0.818 12 A HN 0.496 nan 8.150 nan 0.000 0.443 13 S N 0.023 115.760 115.700 0.061 0.000 2.383 13 S HA -0.168 4.303 4.470 0.001 0.000 0.227 13 S C 1.437 176.052 174.600 0.026 0.000 1.026 13 S CA 1.351 59.574 58.200 0.038 0.000 0.981 13 S CB -0.510 62.711 63.200 0.035 0.000 0.818 13 S HN 0.477 nan 8.310 nan 0.000 0.472 14 D N 1.476 121.897 120.400 0.035 0.000 2.123 14 D HA -0.083 4.558 4.640 0.001 0.000 0.196 14 D C 1.813 178.046 176.300 -0.111 0.000 0.992 14 D CA 1.446 55.428 54.000 -0.029 0.000 0.833 14 D CB -0.584 40.205 40.800 -0.018 0.000 0.954 14 D HN 0.582 nan 8.370 nan 0.000 0.455 15 H N 0.547 119.520 119.070 -0.162 0.000 2.387 15 H HA 0.022 4.579 4.556 0.001 0.000 0.299 15 H C 1.818 177.082 175.328 -0.107 0.000 1.090 15 H CA 1.139 57.081 56.048 -0.176 0.000 1.332 15 H CB 0.087 29.700 29.762 -0.249 0.000 1.386 15 H HN 0.251 nan 8.280 nan 0.000 0.516 16 E N -0.130 120.088 120.200 0.030 0.000 2.358 16 E HA -0.091 4.260 4.350 0.001 0.000 0.195 16 E C 2.113 178.705 176.600 -0.012 0.000 1.010 16 E CA 0.773 57.177 56.400 0.006 0.000 0.856 16 E CB 0.148 29.852 29.700 0.006 0.000 0.795 16 E HN 0.502 nan 8.360 nan 0.000 0.504 17 S N -0.587 115.099 115.700 -0.024 0.000 2.423 17 S HA -0.035 4.436 4.470 0.001 0.000 0.231 17 S C 1.813 176.393 174.600 -0.034 0.000 1.014 17 S CA 0.912 59.096 58.200 -0.027 0.000 0.965 17 S CB 0.044 63.224 63.200 -0.032 0.000 0.785 17 S HN 0.373 nan 8.310 nan 0.000 0.495 18 G N 0.789 109.562 108.800 -0.045 0.000 2.213 18 G HA2 -0.227 3.733 3.960 0.001 0.000 0.226 18 G HA3 -0.227 3.733 3.960 0.001 0.000 0.226 18 G C 0.021 174.886 174.900 -0.059 0.000 0.992 18 G CA 0.022 45.094 45.100 -0.046 0.000 0.632 18 G HN 0.595 nan 8.290 nan 0.000 0.511 19 K N 0.215 120.573 120.400 -0.070 0.000 2.355 19 K HA 0.417 4.738 4.320 0.001 0.000 0.270 19 K C 0.246 176.788 176.600 -0.096 0.000 1.003 19 K CA -0.512 55.730 56.287 -0.074 0.000 0.957 19 K CB 1.093 33.548 32.500 -0.074 0.000 0.939 19 K HN 0.252 nan 8.250 nan 0.000 0.482 20 L N 4.504 125.680 121.223 -0.079 0.000 2.369 20 L HA 0.161 4.502 4.340 0.001 0.000 0.279 20 L C -1.024 175.791 176.870 -0.092 0.000 1.108 20 L CA 0.367 55.156 54.840 -0.084 0.000 0.852 20 L CB 0.042 42.067 42.059 -0.057 0.000 1.169 20 L HN 0.401 nan 8.230 nan 0.000 0.452 21 L N 6.677 127.818 121.223 -0.137 0.000 2.262 21 L HA 0.440 4.780 4.340 0.001 0.000 0.288 21 L C -0.566 176.242 176.870 -0.102 0.000 1.035 21 L CA -0.821 53.934 54.840 -0.141 0.000 0.820 21 L CB 1.403 43.283 42.059 -0.299 0.000 1.204 21 L HN 0.336 nan 8.230 nan 0.000 0.424 22 V N 5.807 125.708 119.914 -0.022 0.000 2.383 22 V HA 0.329 4.450 4.120 0.001 0.000 0.275 22 V C 0.204 176.235 176.094 -0.105 0.000 1.036 22 V CA -0.270 61.992 62.300 -0.063 0.000 0.889 22 V CB 1.563 33.428 31.823 0.071 0.000 0.985 22 V HN 0.549 nan 8.190 nan 0.000 0.459 23 L N 7.159 128.220 121.223 -0.270 0.000 2.457 23 L HA 0.398 4.739 4.340 0.001 0.000 0.252 23 L C -2.572 174.043 176.870 -0.424 0.000 1.132 23 L CA -1.608 53.096 54.840 -0.228 0.000 0.938 23 L CB 1.439 43.483 42.059 -0.024 0.000 1.246 23 L HN 0.422 nan 8.230 nan 0.000 0.476 24 P HA -0.002 nan 4.420 nan 0.000 0.265 24 P C -0.355 176.911 177.300 -0.058 0.000 1.187 24 P CA 0.342 63.055 63.100 -0.646 0.000 0.766 24 P CB 0.555 31.856 31.700 -0.665 0.000 0.820 25 T N 2.444 117.162 114.554 0.275 0.000 2.753 25 T HA 0.412 4.763 4.350 0.001 0.000 0.297 25 T C 0.282 175.314 174.700 0.553 0.000 0.981 25 T CA -0.488 61.837 62.100 0.374 0.000 0.956 25 T CB 0.139 69.235 68.868 0.379 0.000 0.936 25 T HN 0.231 nan 8.240 nan 0.000 0.463 26 V N 1.431 121.530 119.914 0.308 0.000 3.193 26 V HA 0.841 4.961 4.120 0.001 0.000 0.320 26 V C -0.250 175.983 176.094 0.231 0.000 1.112 26 V CA -1.101 61.217 62.300 0.030 0.000 1.026 26 V CB 1.617 33.332 31.823 -0.179 0.000 1.128 26 V HN 1.096 nan 8.190 nan 0.000 0.452 27 W N 0.472 121.750 121.300 -0.037 0.000 1.780 27 W HA 0.635 5.296 4.660 0.001 0.000 0.256 27 W C -0.520 176.014 176.519 0.026 0.000 0.844 27 W CA 0.250 57.604 57.345 0.015 0.000 1.227 27 W CB -0.102 29.358 29.460 0.001 0.000 1.006 27 W HN 0.846 nan 8.180 nan 0.000 0.493 28 D N -1.477 118.758 120.400 -0.276 0.000 2.792 28 D HA 0.142 4.782 4.640 0.001 0.000 0.335 28 D C 0.983 177.185 176.300 -0.163 0.000 1.353 28 D CA 0.238 54.156 54.000 -0.137 0.000 0.839 28 D CB 0.530 41.307 40.800 -0.039 0.000 1.396 28 D HN -0.147 nan 8.370 nan 0.000 0.479 29 T N -3.526 110.993 114.554 -0.059 0.000 2.995 29 T HA -0.061 4.290 4.350 0.001 0.000 0.269 29 T C 1.413 176.094 174.700 -0.033 0.000 1.091 29 T CA 1.157 63.230 62.100 -0.046 0.000 1.128 29 T CB -0.485 68.379 68.868 -0.008 0.000 0.891 29 T HN 0.487 nan 8.240 nan 0.000 0.492 30 W N 3.119 124.297 121.300 -0.204 0.000 2.413 30 W HA -0.069 4.592 4.660 0.001 0.000 0.315 30 W C 2.609 178.977 176.519 -0.251 0.000 1.186 30 W CA 1.863 59.095 57.345 -0.188 0.000 1.326 30 W CB -0.632 28.722 29.460 -0.177 0.000 1.153 30 W HN 0.326 nan 8.180 nan 0.000 0.489 31 S N 1.128 116.326 115.700 -0.836 0.000 2.370 31 S HA -0.223 4.248 4.470 0.001 0.000 0.226 31 S C 2.077 176.344 174.600 -0.555 0.000 1.033 31 S CA 1.733 59.229 58.200 -1.172 0.000 1.011 31 S CB -1.482 60.579 63.200 -1.898 0.000 0.852 31 S HN 0.434 nan 8.310 nan 0.000 0.457 32 A N 2.278 124.873 122.820 -0.376 0.000 1.883 32 A HA 0.130 4.450 4.320 0.001 0.000 0.217 32 A C 2.473 179.986 177.584 -0.118 0.000 1.186 32 A CA 1.801 53.730 52.037 -0.181 0.000 0.624 32 A CB -1.867 17.053 19.000 -0.134 0.000 0.822 32 A HN 0.669 nan 8.150 nan 0.000 0.444 33 G N -0.256 108.463 108.800 -0.135 0.000 2.440 33 G HA2 -0.188 3.772 3.960 0.001 0.000 0.218 33 G HA3 -0.188 3.772 3.960 0.001 0.000 0.218 33 G C 1.542 176.405 174.900 -0.062 0.000 1.154 33 G CA 1.056 46.110 45.100 -0.076 0.000 0.767 33 G HN 0.447 nan 8.290 nan 0.000 0.552 34 L N 0.214 121.356 121.223 -0.136 0.000 2.083 34 L HA -0.106 4.235 4.340 0.001 0.000 0.209 34 L C 2.981 179.900 176.870 0.081 0.000 1.083 34 L CA 0.512 55.325 54.840 -0.044 0.000 0.752 34 L CB -0.518 41.484 42.059 -0.095 0.000 0.899 34 L HN 0.107 nan 8.230 nan 0.000 0.433 35 V N -0.120 119.852 119.914 0.096 0.000 2.307 35 V HA -0.288 3.833 4.120 0.001 0.000 0.245 35 V C 2.467 178.686 176.094 0.208 0.000 1.045 35 V CA 2.004 64.395 62.300 0.152 0.000 1.024 35 V CB -0.425 31.430 31.823 0.053 0.000 0.651 35 V HN 0.493 nan 8.190 nan 0.000 0.449 36 E N 0.206 120.466 120.200 0.099 0.000 2.077 36 E HA -0.286 4.065 4.350 0.001 0.000 0.193 36 E C 2.282 178.922 176.600 0.066 0.000 0.989 36 E CA 1.500 57.946 56.400 0.077 0.000 0.800 36 E CB -0.128 29.588 29.700 0.028 0.000 0.746 36 E HN 0.742 nan 8.360 nan 0.000 0.452 37 E N 0.020 120.253 120.200 0.056 0.000 2.110 37 E HA -0.191 4.159 4.350 0.001 0.000 0.193 37 E C 1.705 178.330 176.600 0.042 0.000 0.988 37 E CA 1.070 57.494 56.400 0.041 0.000 0.804 37 E CB -0.154 29.569 29.700 0.037 0.000 0.745 37 E HN 0.294 nan 8.360 nan 0.000 0.458 38 A N 0.113 122.986 122.820 0.088 0.000 2.206 38 A HA 0.196 4.517 4.320 0.001 0.000 0.211 38 A C 1.764 179.277 177.584 -0.119 0.000 1.158 38 A CA 1.026 53.099 52.037 0.059 0.000 0.761 38 A CB -0.423 18.732 19.000 0.258 0.000 0.801 38 A HN 0.565 nan 8.150 nan 0.000 0.473 39 G N -2.240 106.519 108.800 -0.069 0.000 2.141 39 G HA2 -0.216 3.745 3.960 0.001 0.000 0.231 39 G HA3 -0.216 3.745 3.960 0.001 0.000 0.231 39 G C -0.021 174.736 174.900 -0.238 0.000 0.984 39 G CA -0.050 44.954 45.100 -0.161 0.000 0.660 39 G HN 0.295 nan 8.290 nan 0.000 0.525 40 F N 0.992 120.926 119.950 -0.026 0.000 2.444 40 F HA 0.498 5.026 4.527 0.001 0.000 0.331 40 F C 1.720 177.511 175.800 -0.015 0.000 1.167 40 F CA 0.636 58.619 58.000 -0.029 0.000 1.262 40 F CB 1.280 40.255 39.000 -0.041 0.000 1.196 40 F HN -0.027 nan 8.300 nan 0.000 0.583 41 S N 0.025 115.833 115.700 0.179 0.000 2.556 41 S HA 0.407 4.878 4.470 0.001 0.000 0.216 41 S C 0.472 175.158 174.600 0.142 0.000 0.970 41 S CA 0.349 58.620 58.200 0.118 0.000 0.912 41 S CB -0.051 63.202 63.200 0.089 0.000 0.790 41 S HN 0.943 nan 8.310 nan 0.000 0.504 42 G N 0.944 109.838 108.800 0.157 0.000 2.441 42 G HA2 0.532 4.493 3.960 0.001 0.000 0.294 42 G HA3 0.532 4.493 3.960 0.001 0.000 0.294 42 G C -2.190 172.743 174.900 0.054 0.000 1.393 42 G CA -0.746 44.407 45.100 0.087 0.000 0.796 42 G HN 0.340 nan 8.290 nan 0.000 0.494 43 L N -2.378 118.834 121.223 -0.019 0.000 2.600 43 L HA 0.988 5.329 4.340 0.001 0.000 0.257 43 L C -0.072 176.798 176.870 -0.000 0.000 1.048 43 L CA -0.719 54.105 54.840 -0.027 0.000 0.869 43 L CB 1.554 43.590 42.059 -0.038 0.000 1.482 43 L HN 0.977 nan 8.230 nan 0.000 0.408 44 T N -1.294 113.276 114.554 0.027 0.000 2.912 44 T HA 0.831 5.182 4.350 0.001 0.000 0.288 44 T C -0.294 174.471 174.700 0.109 0.000 1.030 44 T CA -0.490 61.657 62.100 0.080 0.000 1.020 44 T CB 1.478 70.406 68.868 0.099 0.000 1.056 44 T HN 0.651 nan 8.240 nan 0.000 0.480 45 I N 1.481 122.131 120.570 0.132 0.000 2.378 45 I HA 0.533 4.703 4.170 0.001 0.000 0.291 45 I C 0.765 177.044 176.117 0.270 0.000 0.992 45 I CA -0.905 60.502 61.300 0.180 0.000 1.154 45 I CB 1.667 39.735 38.000 0.114 0.000 1.315 45 I HN 0.944 nan 8.210 nan 0.000 0.448 46 G N 2.736 111.726 108.800 0.316 0.000 2.332 46 G HA2 0.323 4.284 3.960 0.001 0.000 0.310 46 G HA3 0.323 4.284 3.960 0.001 0.000 0.310 46 G C 0.832 175.913 174.900 0.301 0.000 1.123 46 G CA -0.295 44.996 45.100 0.319 0.000 0.873 46 G HN 0.733 nan 8.290 nan 0.000 0.460 47 S N 1.436 117.295 115.700 0.265 0.000 2.387 47 S HA -0.199 4.271 4.470 0.001 0.000 0.226 47 S C 1.809 176.428 174.600 0.031 0.000 1.026 47 S CA 1.374 59.630 58.200 0.094 0.000 0.972 47 S CB -0.576 62.679 63.200 0.092 0.000 0.814 47 S HN 0.766 nan 8.310 nan 0.000 0.477 48 H N 3.795 122.878 119.070 0.022 0.000 2.326 48 H HA 0.054 4.611 4.556 0.001 0.000 0.301 48 H C -0.804 174.502 175.328 -0.037 0.000 1.081 48 H CA 1.844 57.880 56.048 -0.020 0.000 1.334 48 H CB -1.150 28.608 29.762 -0.007 0.000 1.385 48 H HN 0.353 nan 8.280 nan 0.000 0.504 49 P HA -0.082 nan 4.420 nan 0.000 0.219 49 P C 1.979 179.239 177.300 -0.068 0.000 1.150 49 P CA 0.821 63.848 63.100 -0.121 0.000 0.814 49 P CB 0.063 31.714 31.700 -0.081 0.000 0.787 50 V N 1.254 121.227 119.914 0.098 0.000 2.295 50 V HA -0.241 3.880 4.120 0.001 0.000 0.246 50 V C 2.889 178.963 176.094 -0.034 0.000 1.049 50 V CA 2.355 64.727 62.300 0.120 0.000 1.024 50 V CB -1.743 30.203 31.823 0.204 0.000 0.648 50 V HN 0.105 nan 8.190 nan 0.000 0.447 51 A N -0.042 122.694 122.820 -0.139 0.000 1.908 51 A HA -0.277 4.044 4.320 0.001 0.000 0.218 51 A C 1.952 179.427 177.584 -0.181 0.000 1.181 51 A CA 2.211 54.147 52.037 -0.167 0.000 0.627 51 A CB -0.680 18.204 19.000 -0.194 0.000 0.818 51 A HN 0.550 nan 8.150 nan 0.000 0.445 52 D N -0.270 119.956 120.400 -0.289 0.000 2.219 52 D HA 0.054 4.695 4.640 0.001 0.000 0.205 52 D C 1.923 178.122 176.300 -0.169 0.000 0.970 52 D CA 1.277 55.109 54.000 -0.280 0.000 0.851 52 D CB -0.234 40.307 40.800 -0.432 0.000 0.943 52 D HN 0.449 nan 8.370 nan 0.000 0.488 53 A N -0.016 122.732 122.820 -0.120 0.000 2.169 53 A HA 0.039 4.359 4.320 0.001 0.000 0.212 53 A C 1.613 179.199 177.584 0.005 0.000 1.153 53 A CA 1.203 53.227 52.037 -0.021 0.000 0.756 53 A CB -0.122 18.954 19.000 0.127 0.000 0.813 53 A HN 0.249 nan 8.150 nan 0.000 0.471 54 T N -5.428 109.116 114.554 -0.017 0.000 3.288 54 T HA 0.457 4.807 4.350 0.001 0.000 0.293 54 T C 0.967 175.653 174.700 -0.024 0.000 1.008 54 T CA 0.752 62.848 62.100 -0.006 0.000 0.929 54 T CB -0.038 68.837 68.868 0.012 0.000 1.152 54 T HN 1.556 nan 8.240 nan 0.000 0.517 55 G N 0.446 109.222 108.800 -0.041 0.000 2.147 55 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 55 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 55 G C 0.064 174.938 174.900 -0.043 0.000 1.005 55 G CA 0.339 45.415 45.100 -0.039 0.000 0.713 55 G HN 0.956 nan 8.290 nan 0.000 0.515 56 S N -1.481 114.183 115.700 -0.061 0.000 2.971 56 S HA 0.932 5.403 4.470 0.001 0.000 0.320 56 S C 0.194 174.741 174.600 -0.089 0.000 1.111 56 S CA 0.834 58.997 58.200 -0.061 0.000 0.870 56 S CB 1.655 64.823 63.200 -0.053 0.000 1.331 56 S HN 1.714 nan 8.310 nan 0.000 0.635 57 S N 0.446 116.093 115.700 -0.087 0.000 2.651 57 S HA 0.589 5.060 4.470 0.001 0.000 0.279 57 S C -1.256 173.285 174.600 -0.099 0.000 1.148 57 S CA -0.814 57.327 58.200 -0.099 0.000 0.837 57 S CB 1.084 64.248 63.200 -0.059 0.000 1.138 57 S HN 0.618 nan 8.310 nan 0.000 0.478 58 D N -0.129 120.229 120.400 -0.070 0.000 2.369 58 D HA 0.497 5.137 4.640 0.001 0.000 0.241 58 D C 1.333 177.533 176.300 -0.168 0.000 1.271 58 D CA 1.646 55.604 54.000 -0.071 0.000 0.942 58 D CB 0.282 41.122 40.800 0.066 0.000 1.129 58 D HN 1.424 nan 8.370 nan 0.000 0.476 59 G N 0.882 109.474 108.800 -0.347 0.000 2.165 59 G HA2 -0.268 3.693 3.960 0.001 0.000 0.226 59 G HA3 -0.268 3.693 3.960 0.001 0.000 0.226 59 G C 0.150 174.712 174.900 -0.563 0.000 1.035 59 G CA 0.411 45.101 45.100 -0.684 0.000 0.744 59 G HN 0.678 nan 8.290 nan 0.000 0.501 60 E N -1.510 118.399 120.200 -0.485 0.000 2.637 60 E HA -0.210 4.140 4.350 0.001 0.000 0.265 60 E C 0.740 177.259 176.600 -0.136 0.000 1.073 60 E CA 0.827 56.945 56.400 -0.470 0.000 0.778 60 E CB -1.136 28.124 29.700 -0.732 0.000 1.362 60 E HN 0.738 nan 8.360 nan 0.000 0.413 64 F N 4.039 123.989 119.950 -0.000 0.000 2.134 64 F HA 0.037 4.565 4.527 0.002 0.000 0.299 64 F C 2.222 177.985 175.800 -0.062 0.000 1.097 64 F CA 2.304 60.194 58.000 -0.184 0.000 1.264 64 F CB -0.056 38.795 39.000 -0.248 0.000 1.001 64 F HN 0.710 nan 8.300 nan 0.000 0.479 65 A N -0.107 122.729 122.820 0.028 0.000 1.908 65 A HA -0.212 4.109 4.320 0.001 0.000 0.218 65 A C 1.988 179.517 177.584 -0.090 0.000 1.181 65 A CA 2.063 54.071 52.037 -0.049 0.000 0.627 65 A CB -0.989 18.032 19.000 0.036 0.000 0.818 65 A HN 0.416 nan 8.150 nan 0.000 0.445 66 D N -1.793 118.589 120.400 -0.030 0.000 2.144 66 D HA -0.055 4.586 4.640 0.001 0.000 0.199 66 D C 0.936 177.235 176.300 -0.003 0.000 0.984 66 D CA 0.665 54.659 54.000 -0.011 0.000 0.834 66 D CB -0.376 40.437 40.800 0.020 0.000 0.955 66 D HN 0.442 nan 8.370 nan 0.000 0.465 70 V N 0.804 120.682 119.914 -0.060 0.000 2.295 70 V HA -0.217 3.904 4.120 0.001 0.000 0.246 70 V C 2.499 178.544 176.094 -0.082 0.000 1.049 70 V CA 2.406 64.690 62.300 -0.027 0.000 1.024 70 V CB -0.755 31.109 31.823 0.068 0.000 0.648 70 V HN 0.382 nan 8.190 nan 0.000 0.447 71 V N -0.078 119.728 119.914 -0.181 0.000 2.332 71 V HA -0.327 3.794 4.120 0.001 0.000 0.248 71 V C 2.436 178.444 176.094 -0.144 0.000 1.055 71 V CA 2.435 64.609 62.300 -0.210 0.000 1.038 71 V CB -0.699 30.914 31.823 -0.351 0.000 0.651 71 V HN 0.547 nan 8.190 nan 0.000 0.450 72 K N -0.037 120.283 120.400 -0.134 0.000 2.097 72 K HA -0.206 4.115 4.320 0.001 0.000 0.206 72 K C 2.253 178.810 176.600 -0.072 0.000 1.049 72 K CA 1.472 57.700 56.287 -0.097 0.000 0.933 72 K CB -0.088 32.360 32.500 -0.086 0.000 0.717 72 K HN 0.408 nan 8.250 nan 0.000 0.442 73 K N 0.359 120.721 120.400 -0.063 0.000 2.057 73 K HA -0.104 4.217 4.320 0.001 0.000 0.207 73 K C 2.092 178.663 176.600 -0.049 0.000 1.049 73 K CA 1.467 57.726 56.287 -0.046 0.000 0.931 73 K CB -0.100 32.380 32.500 -0.034 0.000 0.714 73 K HN 0.164 nan 8.250 nan 0.000 0.440 74 I N 1.011 121.545 120.570 -0.060 0.000 2.202 74 I HA -0.277 3.893 4.170 0.001 0.000 0.242 74 I C 2.612 178.688 176.117 -0.069 0.000 1.091 74 I CA 1.669 62.929 61.300 -0.066 0.000 1.368 74 I CB -0.643 37.314 38.000 -0.071 0.000 1.058 74 I HN 0.324 nan 8.210 nan 0.000 0.410 75 T N -2.600 111.907 114.554 -0.078 0.000 2.915 75 T HA -0.088 4.263 4.350 0.001 0.000 0.269 75 T C 1.895 176.559 174.700 -0.061 0.000 1.071 75 T CA 1.427 63.480 62.100 -0.078 0.000 1.132 75 T CB -0.375 68.441 68.868 -0.087 0.000 0.878 75 T HN 0.168 nan 8.240 nan 0.000 0.479 76 S N 1.564 117.232 115.700 -0.053 0.000 2.428 76 S HA 0.254 4.724 4.470 0.001 0.000 0.230 76 S C 2.446 177.025 174.600 -0.035 0.000 1.014 76 S CA 0.708 58.883 58.200 -0.041 0.000 0.957 76 S CB -0.506 62.672 63.200 -0.036 0.000 0.784 76 S HN 0.777 nan 8.310 nan 0.000 0.499 77 A N 1.021 123.819 122.820 -0.037 0.000 2.072 77 A HA 0.326 4.646 4.320 0.001 0.000 0.216 77 A C 1.021 178.587 177.584 -0.030 0.000 1.156 77 A CA 0.515 52.534 52.037 -0.030 0.000 0.701 77 A CB -0.197 18.784 19.000 -0.033 0.000 0.816 77 A HN 0.412 nan 8.150 nan 0.000 0.458 78 V N -3.449 116.442 119.914 -0.037 0.000 3.074 78 V HA 0.723 4.843 4.120 0.001 0.000 0.314 78 V C 0.417 176.489 176.094 -0.036 0.000 1.117 78 V CA 0.089 62.368 62.300 -0.034 0.000 1.014 78 V CB 1.691 33.491 31.823 -0.039 0.000 1.057 78 V HN 0.446 nan 8.190 nan 0.000 0.438 79 S N 1.107 116.790 115.700 -0.028 0.000 2.578 79 S HA 0.401 4.872 4.470 0.001 0.000 0.231 79 S C 0.380 174.962 174.600 -0.030 0.000 0.994 79 S CA 0.056 58.239 58.200 -0.027 0.000 0.956 79 S CB -0.752 62.438 63.200 -0.016 0.000 0.870 79 S HN 1.036 nan 8.310 nan 0.000 0.494 80 I N -1.483 119.064 120.570 -0.038 0.000 2.707 80 I HA 0.674 4.845 4.170 0.001 0.000 0.309 80 I C -2.996 173.054 176.117 -0.112 0.000 1.001 80 I CA -3.181 58.093 61.300 -0.044 0.000 1.129 80 I CB 0.650 38.643 38.000 -0.011 0.000 1.308 80 I HN -0.251 nan 8.210 nan 0.000 0.466 81 P HA 0.124 nan 4.420 nan 0.000 0.266 81 P C -0.781 176.224 177.300 -0.492 0.000 1.195 81 P CA -0.024 62.837 63.100 -0.397 0.000 0.768 81 P CB 0.766 32.087 31.700 -0.631 0.000 0.838 82 V N 2.422 122.061 119.914 -0.458 0.000 2.540 82 V HA 0.466 4.586 4.120 0.001 0.000 0.302 82 V C 0.094 176.007 176.094 -0.302 0.000 1.035 82 V CA -0.377 61.736 62.300 -0.313 0.000 0.873 82 V CB 1.907 33.623 31.823 -0.177 0.000 0.992 82 V HN 0.552 nan 8.190 nan 0.000 0.428 83 S N 3.316 118.921 115.700 -0.158 0.000 2.503 83 S HA 0.760 5.231 4.470 0.001 0.000 0.301 83 S C -1.131 173.498 174.600 0.049 0.000 1.087 83 S CA -0.503 57.707 58.200 0.016 0.000 1.042 83 S CB 1.779 65.117 63.200 0.230 0.000 1.043 83 S HN 0.728 nan 8.310 nan 0.000 0.489 84 V N 3.948 123.900 119.914 0.063 0.000 2.487 84 V HA 0.454 4.574 4.120 0.001 0.000 0.298 84 V C -0.884 175.317 176.094 0.179 0.000 1.028 84 V CA -0.804 61.539 62.300 0.071 0.000 0.860 84 V CB 1.739 33.516 31.823 -0.076 0.000 0.991 84 V HN 1.007 nan 8.190 nan 0.000 0.427 85 D N 4.786 125.347 120.400 0.268 0.000 2.346 85 D HA 0.108 4.749 4.640 0.001 0.000 0.260 85 D C 0.676 177.249 176.300 0.455 0.000 1.252 85 D CA 0.226 54.429 54.000 0.339 0.000 0.895 85 D CB 1.466 42.473 40.800 0.345 0.000 1.097 85 D HN 0.548 nan 8.370 nan 0.000 0.489 86 V N 0.938 121.111 119.914 0.431 0.000 3.099 86 V HA 0.265 4.385 4.120 0.001 0.000 0.356 86 V C 0.866 177.303 176.094 0.571 0.000 1.364 86 V CA -0.311 62.344 62.300 0.592 0.000 1.229 86 V CB -1.230 30.902 31.823 0.515 0.000 1.227 86 V HN 0.678 nan 8.190 nan 0.000 0.493 87 E N 1.864 122.311 120.200 0.412 0.000 3.289 87 E HA -0.360 3.991 4.350 0.001 0.000 0.386 87 E C 1.206 177.934 176.600 0.212 0.000 1.526 87 E CA 1.964 58.526 56.400 0.270 0.000 1.519 87 E CB -1.714 28.068 29.700 0.137 0.000 1.657 87 E HN 0.867 nan 8.360 nan 0.000 0.479 88 S N 0.711 116.498 115.700 0.144 0.000 2.572 88 S HA 0.440 4.911 4.470 0.001 0.000 0.228 88 S C 1.105 175.672 174.600 -0.054 0.000 0.963 88 S CA 0.848 59.053 58.200 0.009 0.000 0.939 88 S CB 1.201 64.344 63.200 -0.096 0.000 0.804 88 S HN 1.268 nan 8.310 nan 0.000 0.480 89 G N 0.186 109.062 108.800 0.127 0.000 2.184 89 G HA2 -0.256 3.705 3.960 0.001 0.000 0.206 89 G HA3 -0.256 3.705 3.960 0.001 0.000 0.206 89 G C 0.215 175.224 174.900 0.182 0.000 0.995 89 G CA -0.246 44.963 45.100 0.183 0.000 0.651 89 G HN 0.550 nan 8.290 nan 0.000 0.511 90 Y N -0.882 119.406 120.300 -0.021 0.000 3.825 90 Y HA -0.130 4.420 4.550 0.001 0.000 0.221 90 Y C 2.117 177.968 175.900 -0.081 0.000 1.195 90 Y CA 2.182 60.242 58.100 -0.067 0.000 1.699 90 Y CB -1.529 36.787 38.460 -0.240 0.000 1.531 90 Y HN 1.989 nan 8.280 nan 0.000 0.640 91 G N -0.709 108.119 108.800 0.048 0.000 2.166 91 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 91 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 91 G C 0.251 175.187 174.900 0.061 0.000 0.986 91 G CA 0.331 45.460 45.100 0.049 0.000 0.683 91 G HN 0.507 nan 8.290 nan 0.000 0.527 92 L N 1.225 122.480 121.223 0.054 0.000 2.418 92 L HA 0.523 4.864 4.340 0.001 0.000 0.265 92 L C 1.525 178.464 176.870 0.114 0.000 1.143 92 L CA -0.185 54.675 54.840 0.033 0.000 0.809 92 L CB 1.183 43.200 42.059 -0.070 0.000 1.124 92 L HN 0.404 nan 8.230 nan 0.000 0.456 93 S N 0.952 116.676 115.700 0.040 0.000 2.579 93 S HA 0.154 4.625 4.470 0.001 0.000 0.275 93 S C -1.929 172.607 174.600 -0.108 0.000 1.345 93 S CA -1.035 57.152 58.200 -0.022 0.000 1.031 93 S CB 0.881 64.057 63.200 -0.039 0.000 0.892 93 S HN 0.408 nan 8.310 nan 0.000 0.529 94 P HA -0.106 nan 4.420 nan 0.000 0.216 94 P C 1.586 178.789 177.300 -0.163 0.000 1.153 94 P CA 1.993 64.838 63.100 -0.425 0.000 0.858 94 P CB -0.235 31.069 31.700 -0.660 0.000 0.789 95 A N -0.291 122.455 122.820 -0.124 0.000 1.902 95 A HA -0.239 4.081 4.320 0.001 0.000 0.217 95 A C 2.265 179.834 177.584 -0.026 0.000 1.181 95 A CA 2.141 54.141 52.037 -0.062 0.000 0.623 95 A CB -1.570 17.399 19.000 -0.052 0.000 0.818 95 A HN 0.129 nan 8.150 nan 0.000 0.443 96 D N -0.402 119.985 120.400 -0.021 0.000 2.097 96 D HA -0.142 4.498 4.640 0.001 0.000 0.195 96 D C 1.806 178.123 176.300 0.027 0.000 0.989 96 D CA 1.282 55.285 54.000 0.005 0.000 0.827 96 D CB -0.314 40.485 40.800 -0.001 0.000 0.966 96 D HN 0.220 nan 8.370 nan 0.000 0.456 97 L N 0.513 121.749 121.223 0.020 0.000 2.013 97 L HA -0.163 4.178 4.340 0.001 0.000 0.212 97 L C 2.256 179.186 176.870 0.100 0.000 1.073 97 L CA 1.474 56.355 54.840 0.069 0.000 0.753 97 L CB -0.594 41.528 42.059 0.105 0.000 0.890 97 L HN 0.113 nan 8.230 nan 0.000 0.432 98 I N -0.333 120.270 120.570 0.055 0.000 2.252 98 I HA -0.232 3.939 4.170 0.001 0.000 0.245 98 I C 2.658 178.802 176.117 0.044 0.000 1.102 98 I CA 1.376 62.705 61.300 0.048 0.000 1.385 98 I CB -1.727 36.283 38.000 0.017 0.000 1.064 98 I HN 0.362 nan 8.210 nan 0.000 0.414 99 A N 0.306 123.148 122.820 0.037 0.000 1.917 99 A HA -0.250 4.071 4.320 0.001 0.000 0.219 99 A C 2.239 179.852 177.584 0.048 0.000 1.182 99 A CA 1.601 53.658 52.037 0.033 0.000 0.633 99 A CB -0.591 18.425 19.000 0.028 0.000 0.819 99 A HN 0.522 nan 8.150 nan 0.000 0.448 100 Q N -0.931 118.922 119.800 0.088 0.000 2.137 100 Q HA -0.094 4.247 4.340 0.001 0.000 0.198 100 Q C 2.129 178.168 176.000 0.064 0.000 0.960 100 Q CA 1.494 57.366 55.803 0.115 0.000 0.847 100 Q CB -0.341 28.563 28.738 0.277 0.000 0.915 100 Q HN 0.931 nan 8.270 nan 0.000 0.448 101 I N -2.024 118.592 120.570 0.078 0.000 2.439 101 I HA -0.171 3.999 4.170 0.001 0.000 0.251 101 I C 1.934 178.044 176.117 -0.011 0.000 1.139 101 I CA 1.260 62.572 61.300 0.019 0.000 1.438 101 I CB -0.468 37.563 38.000 0.051 0.000 1.085 101 I HN -0.011 nan 8.210 nan 0.000 0.427 102 L N 0.524 121.751 121.223 0.006 0.000 2.046 102 L HA -0.158 4.182 4.340 0.001 0.000 0.208 102 L C 2.723 179.582 176.870 -0.018 0.000 1.077 102 L CA 1.735 56.570 54.840 -0.007 0.000 0.747 102 L CB -0.760 41.300 42.059 0.002 0.000 0.896 102 L HN 0.311 nan 8.230 nan 0.000 0.432 103 E N 0.808 121.000 120.200 -0.013 0.000 2.118 103 E HA -0.218 4.132 4.350 0.001 0.000 0.195 103 E C 1.947 178.522 176.600 -0.042 0.000 0.992 103 E CA 1.473 57.860 56.400 -0.020 0.000 0.804 103 E CB -0.085 29.610 29.700 -0.009 0.000 0.741 103 E HN 0.389 nan 8.360 nan 0.000 0.458 104 A N -0.853 121.930 122.820 -0.063 0.000 2.235 104 A HA 0.329 4.650 4.320 0.001 0.000 0.208 104 A C 1.768 179.299 177.584 -0.088 0.000 1.172 104 A CA 0.969 52.949 52.037 -0.095 0.000 0.786 104 A CB -0.625 18.283 19.000 -0.154 0.000 0.804 104 A HN 0.531 nan 8.150 nan 0.000 0.479 105 G N -2.235 106.524 108.800 -0.068 0.000 2.157 105 G HA2 0.099 4.060 3.960 0.001 0.000 0.248 105 G HA3 0.099 4.060 3.960 0.001 0.000 0.248 105 G C 0.390 175.242 174.900 -0.080 0.000 0.979 105 G CA 0.305 45.365 45.100 -0.066 0.000 0.650 105 G HN 1.542 nan 8.290 nan 0.000 0.529 106 A N -0.343 122.427 122.820 -0.082 0.000 2.322 106 A HA 0.815 5.136 4.320 0.001 0.000 0.269 106 A C 1.294 178.838 177.584 -0.067 0.000 1.094 106 A CA 0.474 52.456 52.037 -0.091 0.000 0.807 106 A CB 1.293 20.244 19.000 -0.081 0.000 1.047 106 A HN 1.639 nan 8.150 nan 0.000 0.487 107 V N -1.008 118.851 119.914 -0.091 0.000 3.078 107 V HA 0.655 4.776 4.120 0.001 0.000 0.344 107 V C 0.319 176.462 176.094 0.082 0.000 1.409 107 V CA 0.428 62.712 62.300 -0.027 0.000 1.146 107 V CB -0.320 31.472 31.823 -0.051 0.000 1.126 107 V HN 1.482 nan 8.190 nan 0.000 0.513 108 G N 0.899 109.749 108.800 0.083 0.000 2.698 108 G HA2 0.759 4.720 3.960 0.001 0.000 0.293 108 G HA3 0.759 4.720 3.960 0.001 0.000 0.293 108 G C -1.482 173.499 174.900 0.134 0.000 1.437 108 G CA -0.375 44.842 45.100 0.194 0.000 0.852 108 G HN 0.898 nan 8.290 nan 0.000 0.499 109 I N -1.779 118.877 120.570 0.142 0.000 2.894 109 I HA 0.661 4.832 4.170 0.001 0.000 0.302 109 I C -1.569 174.654 176.117 0.177 0.000 1.188 109 I CA -1.363 60.031 61.300 0.157 0.000 1.014 109 I CB 2.684 40.782 38.000 0.163 0.000 1.242 109 I HN 0.212 nan 8.210 nan 0.000 0.430 110 N N 3.057 121.888 118.700 0.219 0.000 2.399 110 N HA 0.695 5.436 4.740 0.001 0.000 0.295 110 N C -1.122 174.541 175.510 0.254 0.000 1.048 110 N CA -0.510 52.689 53.050 0.249 0.000 0.886 110 N CB 2.454 41.130 38.487 0.315 0.000 1.185 110 N HN 0.495 nan 8.380 nan 0.000 0.487 111 V N 1.265 121.323 119.914 0.240 0.000 2.577 111 V HA 0.372 4.493 4.120 0.001 0.000 0.303 111 V C 0.072 176.321 176.094 0.259 0.000 1.042 111 V CA -0.873 61.565 62.300 0.231 0.000 0.872 111 V CB 1.605 33.560 31.823 0.221 0.000 0.998 111 V HN 0.723 nan 8.190 nan 0.000 0.423 112 E N 2.503 122.812 120.200 0.182 0.000 2.259 112 E HA 0.493 4.843 4.350 0.001 0.000 0.257 112 E C -0.571 175.945 176.600 -0.141 0.000 0.998 112 E CA -0.658 55.784 56.400 0.070 0.000 0.866 112 E CB 1.551 31.269 29.700 0.030 0.000 1.220 112 E HN 0.618 nan 8.360 nan 0.000 0.415 113 D N 0.136 120.272 120.400 -0.440 0.000 2.349 113 D HA 0.059 4.700 4.640 0.001 0.000 0.214 113 D C 0.176 176.276 176.300 -0.333 0.000 1.063 113 D CA -0.231 53.379 54.000 -0.649 0.000 0.847 113 D CB 0.123 40.387 40.800 -0.894 0.000 0.933 113 D HN 0.127 nan 8.370 nan 0.000 0.513 114 V N 1.482 121.224 119.914 -0.287 0.000 2.385 114 V HA 0.190 4.310 4.120 0.001 0.000 0.269 114 V C 0.176 175.956 176.094 -0.523 0.000 1.043 114 V CA -0.812 61.279 62.300 -0.347 0.000 0.906 114 V CB 1.746 33.370 31.823 -0.333 0.000 0.995 114 V HN -0.046 nan 8.190 nan 0.000 0.467 115 V N 6.043 125.719 119.914 -0.396 0.000 2.304 115 V HA 0.221 4.342 4.120 0.001 0.000 0.262 115 V C 1.234 177.140 176.094 -0.312 0.000 1.061 115 V CA -0.421 61.693 62.300 -0.311 0.000 0.872 115 V CB 0.092 31.811 31.823 -0.173 0.000 1.077 115 V HN 0.892 nan 8.190 nan 0.000 0.480 116 H N 2.578 121.576 119.070 -0.120 0.000 2.457 116 H HA -0.089 4.468 4.556 0.002 0.000 0.294 116 H C 2.234 177.503 175.328 -0.099 0.000 1.064 116 H CA 1.640 57.618 56.048 -0.116 0.000 1.330 116 H CB 0.161 29.829 29.762 -0.157 0.000 1.395 116 H HN 0.739 nan 8.280 nan 0.000 0.541 117 S N 0.397 116.095 115.700 -0.004 0.000 2.561 117 S HA -0.023 4.447 4.470 0.001 0.000 0.225 117 S C 0.860 175.449 174.600 -0.018 0.000 0.977 117 S CA 0.198 58.392 58.200 -0.010 0.000 0.926 117 S CB 0.013 63.206 63.200 -0.011 0.000 0.769 117 S HN 0.390 nan 8.310 nan 0.000 0.533 118 E N 0.938 121.114 120.200 -0.040 0.000 3.582 118 E HA 0.401 4.752 4.350 0.001 0.000 0.217 118 E C 0.395 176.966 176.600 -0.048 0.000 1.092 118 E CA -0.337 56.039 56.400 -0.039 0.000 1.365 118 E CB 0.327 30.001 29.700 -0.043 0.000 1.278 118 E HN 0.484 nan 8.360 nan 0.000 0.439 119 G N 2.715 111.493 108.800 -0.036 0.000 2.321 119 G HA2 -0.405 3.556 3.960 0.001 0.000 0.287 119 G HA3 -0.405 3.556 3.960 0.001 0.000 0.287 119 G C 0.398 175.264 174.900 -0.056 0.000 1.018 119 G CA 0.925 46.004 45.100 -0.034 0.000 0.855 119 G HN 0.495 nan 8.290 nan 0.000 0.507 120 K N -2.196 118.149 120.400 -0.092 0.000 3.230 120 K HA -0.238 4.083 4.320 0.001 0.000 0.285 120 K C 0.928 177.441 176.600 -0.146 0.000 1.196 120 K CA 1.098 57.291 56.287 -0.156 0.000 0.838 120 K CB -0.793 31.648 32.500 -0.098 0.000 1.262 120 K HN 0.838 nan 8.250 nan 0.000 0.492 121 R N 1.287 121.714 120.500 -0.122 0.000 2.585 121 R HA 0.071 4.412 4.340 0.001 0.000 0.275 121 R C -0.163 176.062 176.300 -0.125 0.000 1.018 121 R CA 0.014 56.052 56.100 -0.104 0.000 1.072 121 R CB 0.562 30.816 30.300 -0.077 0.000 0.953 121 R HN 0.031 nan 8.270 nan 0.000 0.419 122 V N 6.398 126.250 119.914 -0.103 0.000 2.432 122 V HA 0.212 4.333 4.120 0.001 0.000 0.271 122 V C 0.809 176.876 176.094 -0.046 0.000 1.046 122 V CA -0.393 61.856 62.300 -0.084 0.000 0.945 122 V CB 0.987 32.780 31.823 -0.049 0.000 0.992 122 V HN 0.813 nan 8.190 nan 0.000 0.471 123 R N 3.060 123.517 120.500 -0.072 0.000 2.698 123 R HA 0.108 4.449 4.340 0.001 0.000 0.266 123 R C 0.306 176.628 176.300 0.038 0.000 1.026 123 R CA -0.339 55.750 56.100 -0.018 0.000 1.102 123 R CB 0.506 30.801 30.300 -0.009 0.000 0.978 123 R HN 0.653 nan 8.270 nan 0.000 0.436 124 E N 0.867 121.102 120.200 0.059 0.000 2.422 124 E HA -0.044 4.307 4.350 0.001 0.000 0.260 124 E C 0.903 177.556 176.600 0.089 0.000 1.108 124 E CA 0.255 56.702 56.400 0.077 0.000 0.943 124 E CB 0.704 30.442 29.700 0.063 0.000 0.961 124 E HN 0.707 nan 8.360 nan 0.000 0.443 125 A N 2.210 125.074 122.820 0.074 0.000 1.858 125 A HA -0.264 4.057 4.320 0.001 0.000 0.216 125 A C 2.026 179.662 177.584 0.087 0.000 1.190 125 A CA 1.953 54.029 52.037 0.065 0.000 0.617 125 A CB -0.352 18.656 19.000 0.013 0.000 0.827 125 A HN 0.493 nan 8.150 nan 0.000 0.443 126 Q N -0.163 119.676 119.800 0.065 0.000 2.167 126 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 126 Q C 1.927 177.974 176.000 0.077 0.000 0.970 126 Q CA 1.950 57.788 55.803 0.058 0.000 0.855 126 Q CB -0.336 28.426 28.738 0.040 0.000 0.911 126 Q HN 0.775 nan 8.270 nan 0.000 0.438 127 E N -1.200 119.055 120.200 0.092 0.000 2.085 127 E HA -0.298 4.053 4.350 0.001 0.000 0.194 127 E C 1.677 178.377 176.600 0.167 0.000 0.994 127 E CA 1.388 57.855 56.400 0.111 0.000 0.801 127 E CB -0.200 29.558 29.700 0.097 0.000 0.743 127 E HN 0.555 nan 8.360 nan 0.000 0.453 128 H N -0.003 119.101 119.070 0.056 0.000 2.357 128 H HA 0.027 4.583 4.556 0.001 0.000 0.301 128 H C 1.781 177.168 175.328 0.099 0.000 1.082 128 H CA 1.995 58.080 56.048 0.061 0.000 1.342 128 H CB -0.387 29.388 29.762 0.021 0.000 1.389 128 H HN 0.247 nan 8.280 nan 0.000 0.511 129 A N 0.483 123.311 122.820 0.013 0.000 1.940 129 A HA -0.196 4.125 4.320 0.001 0.000 0.219 129 A C 2.069 179.644 177.584 -0.015 0.000 1.176 129 A CA 1.978 53.991 52.037 -0.039 0.000 0.631 129 A CB -0.484 18.520 19.000 0.007 0.000 0.814 129 A HN 0.517 nan 8.150 nan 0.000 0.446 130 D N -1.914 118.505 120.400 0.032 0.000 2.144 130 D HA -0.134 4.507 4.640 0.001 0.000 0.199 130 D C 1.639 177.961 176.300 0.037 0.000 0.984 130 D CA 1.320 55.340 54.000 0.033 0.000 0.834 130 D CB -0.411 40.418 40.800 0.048 0.000 0.955 130 D HN 0.607 nan 8.370 nan 0.000 0.465 131 Y N 1.234 121.508 120.300 -0.043 0.000 2.145 131 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 131 Y C 2.116 177.974 175.900 -0.070 0.000 1.145 131 Y CA 1.138 59.215 58.100 -0.039 0.000 1.148 131 Y CB -0.118 38.339 38.460 -0.005 0.000 0.981 131 Y HN -0.126 nan 8.280 nan 0.000 0.507 132 I N 0.272 120.882 120.570 0.067 0.000 2.179 132 I HA -0.309 3.862 4.170 0.001 0.000 0.242 132 I C 2.661 178.757 176.117 -0.034 0.000 1.088 132 I CA 1.576 62.876 61.300 -0.001 0.000 1.357 132 I CB -2.016 35.934 38.000 -0.083 0.000 1.051 132 I HN 0.335 nan 8.210 nan 0.000 0.409 133 A N 0.873 123.670 122.820 -0.039 0.000 1.908 133 A HA -0.141 4.179 4.320 0.001 0.000 0.218 133 A C 2.548 180.095 177.584 -0.061 0.000 1.181 133 A CA 2.126 54.139 52.037 -0.040 0.000 0.627 133 A CB -0.774 18.209 19.000 -0.028 0.000 0.818 133 A HN 0.431 nan 8.150 nan 0.000 0.445 134 A N -0.421 122.341 122.820 -0.097 0.000 1.969 134 A HA 0.247 4.567 4.320 0.001 0.000 0.218 134 A C 2.444 179.942 177.584 -0.144 0.000 1.169 134 A CA 1.798 53.756 52.037 -0.131 0.000 0.635 134 A CB -0.823 18.061 19.000 -0.194 0.000 0.810 134 A HN 0.995 nan 8.150 nan 0.000 0.445 135 A N -0.051 122.673 122.820 -0.160 0.000 1.898 135 A HA -0.097 4.224 4.320 0.001 0.000 0.216 135 A C 2.166 179.721 177.584 -0.048 0.000 1.181 135 A CA 1.947 53.922 52.037 -0.103 0.000 0.620 135 A CB -0.400 18.571 19.000 -0.049 0.000 0.819 135 A HN 0.446 nan 8.150 nan 0.000 0.442 136 R N -0.029 120.447 120.500 -0.039 0.000 2.081 136 R HA -0.163 4.177 4.340 0.001 0.000 0.235 136 R C 2.230 178.514 176.300 -0.027 0.000 1.131 136 R CA 2.168 58.253 56.100 -0.025 0.000 0.960 136 R CB -0.724 29.562 30.300 -0.023 0.000 0.856 136 R HN 0.514 nan 8.270 nan 0.000 0.436 137 Q N 0.026 119.804 119.800 -0.037 0.000 2.050 137 Q HA -0.017 4.324 4.340 0.001 0.000 0.202 137 Q C 1.878 177.860 176.000 -0.030 0.000 0.980 137 Q CA 2.402 58.186 55.803 -0.032 0.000 0.840 137 Q CB -0.614 28.101 28.738 -0.038 0.000 0.898 137 Q HN 0.387 nan 8.270 nan 0.000 0.424 138 A N 0.394 123.191 122.820 -0.039 0.000 1.902 138 A HA -0.052 4.268 4.320 0.001 0.000 0.217 138 A C 2.326 179.900 177.584 -0.017 0.000 1.181 138 A CA 2.018 54.036 52.037 -0.031 0.000 0.623 138 A CB -1.266 17.708 19.000 -0.043 0.000 0.818 138 A HN 0.559 nan 8.150 nan 0.000 0.443 139 A N 0.042 122.854 122.820 -0.013 0.000 1.902 139 A HA -0.195 4.126 4.320 0.001 0.000 0.217 139 A C 1.781 179.363 177.584 -0.004 0.000 1.181 139 A CA 1.964 53.999 52.037 -0.003 0.000 0.623 139 A CB -0.633 18.368 19.000 0.002 0.000 0.818 139 A HN 0.459 nan 8.150 nan 0.000 0.443 140 D N -0.271 120.124 120.400 -0.008 0.000 2.097 140 D HA -0.109 4.531 4.640 0.001 0.000 0.195 140 D C 2.020 178.316 176.300 -0.007 0.000 0.989 140 D CA 1.457 55.453 54.000 -0.007 0.000 0.827 140 D CB -0.504 40.290 40.800 -0.010 0.000 0.966 140 D HN 0.201 nan 8.370 nan 0.000 0.456 141 V N 1.115 121.024 119.914 -0.009 0.000 2.490 141 V HA -0.198 3.922 4.120 0.001 0.000 0.250 141 V C 2.346 178.436 176.094 -0.005 0.000 1.061 141 V CA 1.705 64.000 62.300 -0.008 0.000 1.064 141 V CB -0.654 31.162 31.823 -0.011 0.000 0.670 141 V HN 0.200 nan 8.190 nan 0.000 0.461 142 A N -0.606 122.211 122.820 -0.004 0.000 2.119 142 A HA 0.327 4.648 4.320 0.001 0.000 0.216 142 A C 1.990 179.574 177.584 0.000 0.000 1.152 142 A CA 1.103 53.139 52.037 -0.002 0.000 0.708 142 A CB -0.496 18.504 19.000 0.000 0.000 0.805 142 A HN 1.279 nan 8.150 nan 0.000 0.460 143 G N -1.541 107.259 108.800 0.000 0.000 2.160 143 G HA2 -0.135 3.825 3.960 0.001 0.000 0.244 143 G HA3 -0.135 3.825 3.960 0.001 0.000 0.244 143 G C -0.065 174.838 174.900 0.005 0.000 1.022 143 G CA 0.203 45.304 45.100 0.002 0.000 0.741 143 G HN 0.967 nan 8.290 nan 0.000 0.508 144 V N 0.105 120.023 119.914 0.007 0.000 2.604 144 V HA 0.432 4.553 4.120 0.001 0.000 0.305 144 V C -0.102 176.002 176.094 0.017 0.000 1.043 144 V CA -0.922 61.385 62.300 0.012 0.000 0.888 144 V CB 1.972 33.802 31.823 0.012 0.000 0.995 144 V HN 0.153 nan 8.190 nan 0.000 0.429 145 D N 2.792 123.207 120.400 0.025 0.000 3.032 145 D HA 0.117 4.758 4.640 0.001 0.000 0.241 145 D C 0.336 176.660 176.300 0.041 0.000 1.196 145 D CA 0.193 54.210 54.000 0.027 0.000 0.927 145 D CB 0.366 41.186 40.800 0.032 0.000 1.129 145 D HN 0.263 nan 8.370 nan 0.000 0.458 146 V N 0.982 120.919 119.914 0.037 0.000 2.644 146 V HA -0.101 4.020 4.120 0.001 0.000 0.305 146 V C 0.965 177.081 176.094 0.035 0.000 1.053 146 V CA -0.051 62.282 62.300 0.055 0.000 1.186 146 V CB 1.127 32.975 31.823 0.042 0.000 0.895 146 V HN 0.035 nan 8.190 nan 0.000 0.490 147 V N 7.483 127.435 119.914 0.063 0.000 2.338 147 V HA 0.239 4.359 4.120 0.001 0.000 0.255 147 V C 0.298 176.369 176.094 -0.039 0.000 1.082 147 V CA -0.036 62.209 62.300 -0.093 0.000 0.951 147 V CB 0.138 31.720 31.823 -0.402 0.000 1.102 147 V HN 0.594 nan 8.190 nan 0.000 0.489 148 I N 4.636 125.185 120.570 -0.035 0.000 2.322 148 I HA 0.200 4.370 4.170 0.001 0.000 0.292 148 I C 0.481 176.597 176.117 -0.002 0.000 1.060 148 I CA 0.032 61.340 61.300 0.013 0.000 1.309 148 I CB 0.596 38.609 38.000 0.022 0.000 1.415 148 I HN 0.483 nan 8.210 nan 0.000 0.492 149 N N 5.974 124.699 118.700 0.042 0.000 2.500 149 N HA 0.258 4.999 4.740 0.001 0.000 0.236 149 N C -0.079 175.513 175.510 0.136 0.000 1.022 149 N CA -0.288 52.800 53.050 0.062 0.000 0.935 149 N CB 1.161 39.688 38.487 0.067 0.000 1.147 149 N HN 0.662 nan 8.380 nan 0.000 0.512 150 G N 2.810 111.679 108.800 0.115 0.000 2.360 150 G HA2 0.183 4.143 3.960 0.001 0.000 0.279 150 G HA3 0.183 4.143 3.960 0.001 0.000 0.279 150 G C -0.048 174.984 174.900 0.220 0.000 1.189 150 G CA -0.505 44.679 45.100 0.141 0.000 0.941 150 G HN 0.646 nan 8.290 nan 0.000 0.445 151 R N 1.524 122.186 120.500 0.270 0.000 2.368 151 R HA 0.548 4.888 4.340 0.001 0.000 0.302 151 R C -0.610 175.788 176.300 0.163 0.000 1.002 151 R CA -0.437 55.791 56.100 0.213 0.000 0.929 151 R CB 1.281 31.679 30.300 0.163 0.000 1.073 151 R HN 0.412 nan 8.270 nan 0.000 0.464 152 T N 1.662 116.251 114.554 0.058 0.000 2.841 152 T HA 0.218 4.569 4.350 0.001 0.000 0.283 152 T C -0.335 174.330 174.700 -0.058 0.000 1.000 152 T CA -0.835 61.251 62.100 -0.023 0.000 0.977 152 T CB 1.213 70.072 68.868 -0.016 0.000 0.979 152 T HN 0.625 nan 8.240 nan 0.000 0.446 153 D N 3.320 123.683 120.400 -0.062 0.000 2.328 153 D HA 0.216 4.857 4.640 0.001 0.000 0.221 153 D C 1.950 178.273 176.300 0.038 0.000 1.072 153 D CA 0.254 54.236 54.000 -0.031 0.000 0.850 153 D CB 0.130 40.911 40.800 -0.033 0.000 0.922 153 D HN 0.658 nan 8.370 nan 0.000 0.516 154 A N 0.451 123.291 122.820 0.034 0.000 1.903 154 A HA -0.211 4.110 4.320 0.001 0.000 0.219 154 A C 2.345 180.002 177.584 0.122 0.000 1.191 154 A CA 1.419 53.510 52.037 0.090 0.000 0.638 154 A CB -0.637 18.231 19.000 -0.220 0.000 0.823 154 A HN 0.207 nan 8.150 nan 0.000 0.451 155 V N -0.288 119.653 119.914 0.046 0.000 2.453 155 V HA -0.190 3.931 4.120 0.001 0.000 0.247 155 V C 2.477 178.600 176.094 0.049 0.000 1.048 155 V CA 2.183 64.512 62.300 0.048 0.000 1.049 155 V CB -0.571 31.271 31.823 0.031 0.000 0.672 155 V HN 0.640 nan 8.190 nan 0.000 0.457 156 K N -0.044 120.376 120.400 0.033 0.000 2.097 156 K HA -0.096 4.225 4.320 0.001 0.000 0.205 156 K C 2.113 178.729 176.600 0.026 0.000 1.050 156 K CA 1.257 57.555 56.287 0.018 0.000 0.938 156 K CB -0.137 32.360 32.500 -0.005 0.000 0.718 156 K HN 0.374 nan 8.250 nan 0.000 0.442 157 L N 0.185 121.439 121.223 0.052 0.000 2.093 157 L HA -0.059 4.282 4.340 0.001 0.000 0.208 157 L C 1.378 178.267 176.870 0.032 0.000 1.085 157 L CA 0.851 55.712 54.840 0.034 0.000 0.755 157 L CB -0.851 41.240 42.059 0.054 0.000 0.904 157 L HN 0.532 nan 8.230 nan 0.000 0.435 158 G N -0.755 108.100 108.800 0.090 0.000 2.645 158 G HA2 -0.324 3.637 3.960 0.001 0.000 0.246 158 G HA3 -0.324 3.637 3.960 0.001 0.000 0.246 158 G C 0.667 175.607 174.900 0.066 0.000 1.322 158 G CA 0.076 45.221 45.100 0.075 0.000 0.898 158 G HN 0.360 nan 8.290 nan 0.000 0.573 159 A N -1.409 121.437 122.820 0.042 0.000 2.066 159 A HA 0.140 4.461 4.320 0.001 0.000 0.218 159 A C 1.926 179.507 177.584 -0.004 0.000 1.157 159 A CA 2.241 54.300 52.037 0.036 0.000 0.670 159 A CB -0.327 18.689 19.000 0.028 0.000 0.804 159 A HN 0.642 nan 8.150 nan 0.000 0.453 160 D N -0.548 119.834 120.400 -0.030 0.000 2.264 160 D HA -0.056 4.585 4.640 0.001 0.000 0.208 160 D C 1.773 177.999 176.300 -0.123 0.000 0.966 160 D CA 1.224 55.187 54.000 -0.062 0.000 0.864 160 D CB 0.150 40.915 40.800 -0.059 0.000 0.933 160 D HN 0.311 nan 8.370 nan 0.000 0.499 161 V N -0.817 118.982 119.914 -0.191 0.000 2.806 161 V HA 0.098 4.218 4.120 0.001 0.000 0.239 161 V C 0.062 175.812 176.094 -0.574 0.000 1.113 161 V CA 0.466 62.502 62.300 -0.441 0.000 1.137 161 V CB 0.305 31.751 31.823 -0.628 0.000 0.865 161 V HN -0.084 nan 8.190 nan 0.000 0.482 162 F N 0.593 120.532 119.950 -0.019 0.000 2.434 162 F HA 0.496 5.024 4.527 0.001 0.000 0.355 162 F C 1.025 176.819 175.800 -0.010 0.000 1.115 162 F CA -1.219 56.773 58.000 -0.014 0.000 1.010 162 F CB 1.408 40.399 39.000 -0.015 0.000 1.234 162 F HN -0.103 nan 8.300 nan 0.000 0.439 163 E N 1.248 121.534 120.200 0.142 0.000 2.108 163 E HA -0.262 4.089 4.350 0.001 0.000 0.203 163 E C 0.377 177.025 176.600 0.080 0.000 1.022 163 E CA 1.636 58.085 56.400 0.081 0.000 0.823 163 E CB 0.076 29.811 29.700 0.059 0.000 0.744 163 E HN 0.436 nan 8.360 nan 0.000 0.456 164 D N -0.082 120.372 120.400 0.090 0.000 2.472 164 D HA 0.160 4.800 4.640 0.001 0.000 0.234 164 D C -2.484 173.855 176.300 0.066 0.000 1.088 164 D CA -2.306 51.731 54.000 0.062 0.000 0.882 164 D CB 0.891 41.711 40.800 0.034 0.000 1.037 164 D HN -0.001 nan 8.370 nan 0.000 0.520 168 E N 2.046 122.156 120.200 -0.151 0.000 2.072 168 E HA -0.080 4.271 4.350 0.001 0.000 0.191 168 E C 2.026 178.467 176.600 -0.264 0.000 0.985 168 E CA 2.126 58.343 56.400 -0.306 0.000 0.801 168 E CB -0.202 29.085 29.700 -0.687 0.000 0.750 168 E HN 0.632 nan 8.360 nan 0.000 0.452 169 A N 0.381 123.086 122.820 -0.191 0.000 1.902 169 A HA -0.123 4.197 4.320 0.001 0.000 0.217 169 A C 2.320 179.864 177.584 -0.066 0.000 1.181 169 A CA 1.479 53.446 52.037 -0.117 0.000 0.623 169 A CB -0.671 18.292 19.000 -0.063 0.000 0.818 169 A HN 0.346 nan 8.150 nan 0.000 0.443 170 I N -0.414 120.124 120.570 -0.053 0.000 2.179 170 I HA -0.272 3.898 4.170 0.001 0.000 0.242 170 I C 2.520 178.618 176.117 -0.032 0.000 1.088 170 I CA 1.864 63.147 61.300 -0.029 0.000 1.357 170 I CB -0.269 37.718 38.000 -0.022 0.000 1.051 170 I HN 0.412 nan 8.210 nan 0.000 0.409 171 K N 1.341 121.711 120.400 -0.050 0.000 2.020 171 K HA -0.241 4.080 4.320 0.001 0.000 0.212 171 K C 2.343 178.923 176.600 -0.034 0.000 1.050 171 K CA 1.769 58.030 56.287 -0.044 0.000 0.929 171 K CB -0.115 32.347 32.500 -0.063 0.000 0.714 171 K HN 0.181 nan 8.250 nan 0.000 0.443 172 R N 0.574 121.043 120.500 -0.052 0.000 2.081 172 R HA -0.099 4.242 4.340 0.001 0.000 0.235 172 R C 2.543 178.855 176.300 0.021 0.000 1.131 172 R CA 1.835 57.927 56.100 -0.013 0.000 0.960 172 R CB -0.575 29.705 30.300 -0.034 0.000 0.856 172 R HN 0.513 nan 8.270 nan 0.000 0.436 173 I N -0.973 119.604 120.570 0.013 0.000 2.394 173 I HA -0.175 3.996 4.170 0.001 0.000 0.251 173 I C 1.656 177.785 176.117 0.019 0.000 1.136 173 I CA 1.430 62.748 61.300 0.030 0.000 1.425 173 I CB -0.237 37.785 38.000 0.035 0.000 1.079 173 I HN -0.058 nan 8.210 nan 0.000 0.425 174 K N 1.333 121.737 120.400 0.007 0.000 2.057 174 K HA 0.070 4.391 4.320 0.001 0.000 0.206 174 K C 1.197 177.800 176.600 0.005 0.000 1.050 174 K CA 0.884 57.173 56.287 0.004 0.000 0.935 174 K CB -0.256 32.243 32.500 -0.001 0.000 0.715 174 K HN 0.310 nan 8.250 nan 0.000 0.439 178 Q N 0.599 120.397 119.800 -0.003 0.000 2.135 178 Q HA -0.062 4.279 4.340 0.001 0.000 0.204 178 Q C 1.900 177.895 176.000 -0.008 0.000 0.981 178 Q CA 1.652 57.453 55.803 -0.005 0.000 0.856 178 Q CB -0.031 28.706 28.738 -0.002 0.000 0.902 178 Q HN 0.332 nan 8.270 nan 0.000 0.425 179 A N -0.319 122.495 122.820 -0.011 0.000 2.209 179 A HA 0.177 4.498 4.320 0.001 0.000 0.212 179 A C 1.442 179.015 177.584 -0.018 0.000 1.158 179 A CA 1.058 53.086 52.037 -0.016 0.000 0.742 179 A CB -0.160 18.826 19.000 -0.024 0.000 0.790 179 A HN 0.497 nan 8.150 nan 0.000 0.472 180 G N -2.470 106.321 108.800 -0.016 0.000 2.154 180 G HA2 0.189 4.149 3.960 0.001 0.000 0.186 180 G HA3 0.189 4.149 3.960 0.001 0.000 0.186 180 G C 0.309 175.197 174.900 -0.020 0.000 1.000 180 G CA 0.036 45.126 45.100 -0.017 0.000 0.664 180 G HN 1.493 nan 8.290 nan 0.000 0.513 181 A N 0.065 122.874 122.820 -0.017 0.000 2.520 181 A HA 0.622 4.943 4.320 0.001 0.000 0.245 181 A C 1.274 178.839 177.584 -0.033 0.000 1.072 181 A CA 0.818 52.844 52.037 -0.018 0.000 0.761 181 A CB 0.151 19.150 19.000 -0.001 0.000 1.004 181 A HN 0.479 nan 8.150 nan 0.000 0.499 182 R N 0.713 121.173 120.500 -0.067 0.000 2.300 182 R HA 0.149 4.489 4.340 0.001 0.000 0.199 182 R C 0.389 176.626 176.300 -0.106 0.000 0.920 182 R CA 0.828 56.866 56.100 -0.103 0.000 1.046 182 R CB 0.239 30.434 30.300 -0.174 0.000 0.984 182 R HN 0.655 nan 8.270 nan 0.000 0.493 183 S N -0.327 115.327 115.700 -0.077 0.000 2.570 183 S HA 0.526 4.997 4.470 0.001 0.000 0.270 183 S C -1.267 173.348 174.600 0.025 0.000 1.149 183 S CA -0.804 57.387 58.200 -0.016 0.000 0.837 183 S CB 1.790 64.972 63.200 -0.029 0.000 1.124 183 S HN -0.012 nan 8.310 nan 0.000 0.465 184 V N 1.252 121.200 119.914 0.056 0.000 2.962 184 V HA 0.815 4.936 4.120 0.001 0.000 0.313 184 V C -1.818 174.387 176.094 0.184 0.000 1.099 184 V CA -0.660 61.706 62.300 0.110 0.000 0.971 184 V CB 1.879 33.753 31.823 0.085 0.000 1.028 184 V HN 0.941 nan 8.190 nan 0.000 0.430 185 Y N 4.736 125.071 120.300 0.058 0.000 2.563 185 Y HA 0.610 5.161 4.550 0.001 0.000 0.351 185 Y C -2.935 173.004 175.900 0.067 0.000 1.087 185 Y CA -2.981 55.159 58.100 0.066 0.000 1.272 185 Y CB 2.116 40.626 38.460 0.084 0.000 1.095 185 Y HN 0.621 nan 8.280 nan 0.000 0.620 186 P HA 0.161 nan 4.420 nan 0.000 0.274 186 P C 0.012 177.317 177.300 0.009 0.000 1.470 186 P CA 0.163 63.297 63.100 0.055 0.000 1.001 186 P CB 0.769 32.507 31.700 0.062 0.000 1.332 187 V N 0.523 120.341 119.914 -0.159 0.000 3.051 187 V HA 0.631 4.752 4.120 0.001 0.000 0.306 187 V C 1.346 177.419 176.094 -0.035 0.000 1.083 187 V CA 0.549 62.736 62.300 -0.187 0.000 1.104 187 V CB -0.167 31.440 31.823 -0.361 0.000 1.027 187 V HN 0.778 nan 8.190 nan 0.000 0.483 188 G N 1.663 110.470 108.800 0.013 0.000 2.159 188 G HA2 -0.168 3.793 3.960 0.001 0.000 0.227 188 G HA3 -0.168 3.793 3.960 0.001 0.000 0.227 188 G C -0.156 174.776 174.900 0.053 0.000 0.986 188 G CA 0.030 45.144 45.100 0.024 0.000 0.651 188 G HN 0.930 nan 8.290 nan 0.000 0.523 189 L N 0.948 122.244 121.223 0.122 0.000 2.417 189 L HA 0.555 4.896 4.340 0.001 0.000 0.268 189 L C 1.515 178.456 176.870 0.118 0.000 1.158 189 L CA 0.501 55.441 54.840 0.167 0.000 0.819 189 L CB 1.387 43.604 42.059 0.264 0.000 1.112 189 L HN 0.415 nan 8.230 nan 0.000 0.458 190 S N -1.822 113.936 115.700 0.097 0.000 2.733 190 S HA 0.095 4.566 4.470 0.001 0.000 0.270 190 S C 0.341 174.978 174.600 0.062 0.000 1.062 190 S CA 0.036 58.228 58.200 -0.013 0.000 1.256 190 S CB 0.482 63.662 63.200 -0.035 0.000 1.187 190 S HN 0.749 nan 8.310 nan 0.000 0.666 191 T N -1.443 113.182 114.554 0.119 0.000 2.907 191 T HA 0.825 5.176 4.350 0.001 0.000 0.292 191 T C 1.139 175.901 174.700 0.103 0.000 1.043 191 T CA -0.136 62.020 62.100 0.092 0.000 1.003 191 T CB 1.575 70.475 68.868 0.054 0.000 1.084 191 T HN 0.247 nan 8.240 nan 0.000 0.483 192 A N 1.065 123.930 122.820 0.075 0.000 1.972 192 A HA -0.022 4.298 4.320 0.001 0.000 0.219 192 A C 2.155 179.761 177.584 0.036 0.000 1.169 192 A CA 1.175 53.243 52.037 0.051 0.000 0.635 192 A CB -0.760 18.262 19.000 0.037 0.000 0.810 192 A HN 0.889 nan 8.150 nan 0.000 0.446 193 E N 0.029 120.249 120.200 0.034 0.000 2.072 193 E HA -0.208 4.143 4.350 0.001 0.000 0.191 193 E C 2.178 178.794 176.600 0.028 0.000 0.985 193 E CA 1.379 57.794 56.400 0.026 0.000 0.801 193 E CB -0.360 29.354 29.700 0.022 0.000 0.750 193 E HN 0.804 nan 8.360 nan 0.000 0.452 194 Q N 0.344 120.168 119.800 0.040 0.000 2.050 194 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 194 Q C 2.443 178.464 176.000 0.036 0.000 0.980 194 Q CA 1.387 57.215 55.803 0.042 0.000 0.840 194 Q CB -0.128 28.647 28.738 0.061 0.000 0.898 194 Q HN 0.080 nan 8.270 nan 0.000 0.424 195 V N 1.114 121.051 119.914 0.038 0.000 2.287 195 V HA -0.301 3.820 4.120 0.001 0.000 0.248 195 V C 2.172 178.266 176.094 -0.000 0.000 1.053 195 V CA 2.224 64.529 62.300 0.007 0.000 1.027 195 V CB -0.556 31.248 31.823 -0.032 0.000 0.646 195 V HN 0.410 nan 8.190 nan 0.000 0.447 196 E N 0.019 120.221 120.200 0.004 0.000 2.077 196 E HA -0.260 4.090 4.350 0.001 0.000 0.193 196 E C 2.446 179.048 176.600 0.003 0.000 0.989 196 E CA 1.454 57.854 56.400 0.001 0.000 0.800 196 E CB -0.129 29.573 29.700 0.003 0.000 0.746 196 E HN 0.445 nan 8.360 nan 0.000 0.452 197 R N -0.160 120.344 120.500 0.007 0.000 2.090 197 R HA -0.052 4.288 4.340 0.001 0.000 0.228 197 R C 2.337 178.641 176.300 0.006 0.000 1.110 197 R CA 0.839 56.943 56.100 0.006 0.000 0.973 197 R CB -0.047 30.257 30.300 0.008 0.000 0.869 197 R HN 0.227 nan 8.270 nan 0.000 0.440 198 L N -0.261 120.968 121.223 0.010 0.000 2.056 198 L HA -0.141 4.200 4.340 0.001 0.000 0.207 198 L C 2.347 179.223 176.870 0.009 0.000 1.078 198 L CA 0.795 55.643 54.840 0.013 0.000 0.749 198 L CB -0.370 41.703 42.059 0.023 0.000 0.901 198 L HN 0.017 nan 8.230 nan 0.000 0.433 199 V N 0.003 119.919 119.914 0.004 0.000 2.282 199 V HA -0.345 3.776 4.120 0.001 0.000 0.249 199 V C 1.888 177.981 176.094 -0.002 0.000 1.057 199 V CA 2.094 64.393 62.300 -0.003 0.000 1.032 199 V CB -0.545 31.271 31.823 -0.011 0.000 0.645 199 V HN 0.467 nan 8.190 nan 0.000 0.447 200 D N -0.156 120.243 120.400 -0.002 0.000 2.348 200 D HA 0.011 4.651 4.640 0.001 0.000 0.216 200 D C 1.954 178.253 176.300 -0.001 0.000 0.970 200 D CA 1.162 55.161 54.000 -0.002 0.000 0.889 200 D CB -0.063 40.736 40.800 -0.002 0.000 0.912 200 D HN 0.490 nan 8.370 nan 0.000 0.524 201 A N 0.160 122.981 122.820 0.001 0.000 2.072 201 A HA 0.192 4.513 4.320 0.001 0.000 0.216 201 A C 1.061 178.645 177.584 0.001 0.000 1.156 201 A CA 0.457 52.494 52.037 0.001 0.000 0.701 201 A CB 0.139 19.140 19.000 0.002 0.000 0.816 201 A HN 0.130 nan 8.150 nan 0.000 0.458 202 V N -4.872 115.044 119.914 0.002 0.000 3.078 202 V HA 0.653 4.774 4.120 0.001 0.000 0.311 202 V C 0.338 176.432 176.094 -0.000 0.000 1.138 202 V CA -0.033 62.269 62.300 0.003 0.000 1.007 202 V CB 1.526 33.354 31.823 0.008 0.000 1.045 202 V HN -0.032 nan 8.190 nan 0.000 0.432 203 S N 0.587 116.287 115.700 -0.001 0.000 2.517 203 S HA 0.212 4.683 4.470 0.001 0.000 0.214 203 S C 0.621 175.219 174.600 -0.003 0.000 0.991 203 S CA 0.601 58.799 58.200 -0.004 0.000 0.906 203 S CB 0.313 63.510 63.200 -0.004 0.000 0.789 203 S HN 1.226 nan 8.310 nan 0.000 0.513 204 V N 0.013 119.927 119.914 0.000 0.000 3.036 204 V HA 0.515 4.636 4.120 0.001 0.000 0.308 204 V C -2.991 173.106 176.094 0.006 0.000 1.070 204 V CA -2.837 59.466 62.300 0.004 0.000 1.056 204 V CB -0.186 31.639 31.823 0.004 0.000 1.084 204 V HN -0.121 nan 8.190 nan 0.000 0.471 205 P HA 0.189 nan 4.420 nan 0.000 0.266 205 P C -0.680 176.624 177.300 0.008 0.000 1.195 205 P CA 0.117 63.217 63.100 -0.000 0.000 0.768 205 P CB 0.505 32.210 31.700 0.009 0.000 0.838 206 V N 3.859 123.771 119.914 -0.004 0.000 2.394 206 V HA 0.211 4.332 4.120 0.001 0.000 0.282 206 V C 0.519 176.604 176.094 -0.015 0.000 1.031 206 V CA -0.458 61.849 62.300 0.013 0.000 0.881 206 V CB 0.933 32.767 31.823 0.018 0.000 0.982 206 V HN 0.528 nan 8.190 nan 0.000 0.451 207 N N 3.693 122.387 118.700 -0.011 0.000 2.434 207 N HA 0.559 5.300 4.740 0.001 0.000 0.272 207 N C -0.636 174.901 175.510 0.044 0.000 1.040 207 N CA -0.676 52.298 53.050 -0.125 0.000 0.956 207 N CB 0.954 39.174 38.487 -0.445 0.000 1.108 207 N HN 0.693 nan 8.380 nan 0.000 0.481 208 I N 0.221 120.797 120.570 0.012 0.000 2.648 208 I HA 0.501 4.671 4.170 0.001 0.000 0.304 208 I C -0.447 175.795 176.117 0.207 0.000 1.009 208 I CA -0.538 60.836 61.300 0.123 0.000 1.114 208 I CB 1.858 39.770 38.000 -0.146 0.000 1.293 208 I HN 0.227 nan 8.210 nan 0.000 0.449 209 T N 4.239 119.026 114.554 0.389 0.000 2.744 209 T HA 0.801 5.152 4.350 0.001 0.000 0.291 209 T C -0.076 174.864 174.700 0.400 0.000 0.957 209 T CA -0.374 61.954 62.100 0.379 0.000 1.002 209 T CB 0.902 69.999 68.868 0.382 0.000 0.919 209 T HN 0.927 nan 8.240 nan 0.000 0.468 210 A N 2.522 125.569 122.820 0.379 0.000 2.356 210 A HA 0.633 4.954 4.320 0.001 0.000 0.323 210 A C -0.519 177.255 177.584 0.315 0.000 1.119 210 A CA -0.807 51.447 52.037 0.362 0.000 0.790 210 A CB 0.855 20.061 19.000 0.344 0.000 1.273 210 A HN 0.886 nan 8.150 nan 0.000 0.452 211 H N 2.440 121.549 119.070 0.064 0.000 2.548 211 H HA 0.289 4.845 4.556 0.001 0.000 0.331 211 H C -1.936 173.202 175.328 -0.316 0.000 1.093 211 H CA -1.733 54.255 56.048 -0.101 0.000 1.367 211 H CB 1.797 31.512 29.762 -0.079 0.000 1.455 211 H HN 0.297 nan 8.280 nan 0.000 0.519 212 P HA -0.112 nan 4.420 nan 0.000 0.222 212 P C 1.215 178.166 177.300 -0.582 0.000 1.147 212 P CA 0.595 63.141 63.100 -0.924 0.000 0.790 212 P CB 0.611 31.506 31.700 -1.341 0.000 0.780 213 V N -0.111 119.594 119.914 -0.349 0.000 2.690 213 V HA 0.018 4.139 4.120 0.001 0.000 0.240 213 V C 1.644 177.677 176.094 -0.102 0.000 1.078 213 V CA 1.544 63.685 62.300 -0.265 0.000 1.102 213 V CB -0.779 30.827 31.823 -0.362 0.000 0.800 213 V HN -0.012 nan 8.190 nan 0.000 0.479 214 D N 0.075 120.439 120.400 -0.060 0.000 2.349 214 D HA 0.277 4.918 4.640 0.001 0.000 0.215 214 D C 1.364 177.636 176.300 -0.046 0.000 1.016 214 D CA 1.121 55.015 54.000 -0.176 0.000 0.870 214 D CB 0.449 40.983 40.800 -0.443 0.000 0.917 214 D HN 0.433 nan 8.370 nan 0.000 0.524 215 G N 0.396 109.218 108.800 0.037 0.000 2.528 215 G HA2 -0.276 3.685 3.960 0.001 0.000 0.262 215 G HA3 -0.276 3.685 3.960 0.001 0.000 0.262 215 G C -0.229 174.762 174.900 0.153 0.000 1.200 215 G CA -0.034 45.123 45.100 0.094 0.000 0.951 215 G HN 0.421 nan 8.290 nan 0.000 0.566 216 H N 1.150 120.249 119.070 0.049 0.000 2.771 216 H HA 0.496 5.052 4.556 0.001 0.000 0.367 216 H C 1.697 177.043 175.328 0.031 0.000 1.172 216 H CA 0.438 56.519 56.048 0.056 0.000 1.186 216 H CB 1.278 31.079 29.762 0.065 0.000 1.790 216 H HN 0.920 nan 8.280 nan 0.000 0.556 217 G N 1.145 109.746 108.800 -0.332 0.000 2.469 217 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 217 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 217 G C 1.336 176.289 174.900 0.088 0.000 1.136 217 G CA 0.874 45.904 45.100 -0.118 0.000 0.759 217 G HN 0.624 nan 8.290 nan 0.000 0.562 218 A N -0.604 122.432 122.820 0.360 0.000 2.167 218 A HA 0.540 4.861 4.320 0.001 0.000 0.214 218 A C 1.324 178.991 177.584 0.139 0.000 1.151 218 A CA 1.545 53.726 52.037 0.240 0.000 0.735 218 A CB -0.294 18.847 19.000 0.234 0.000 0.802 218 A HN 1.702 nan 8.150 nan 0.000 0.467 219 G N -0.537 108.350 108.800 0.146 0.000 2.369 219 G HA2 0.323 4.284 3.960 0.001 0.000 0.295 219 G HA3 0.323 4.284 3.960 0.001 0.000 0.295 219 G C -1.264 173.686 174.900 0.084 0.000 1.298 219 G CA -0.204 44.945 45.100 0.082 0.000 0.940 219 G HN 0.504 nan 8.290 nan 0.000 0.536 220 D N -0.823 119.607 120.400 0.049 0.000 2.447 220 D HA 0.473 5.114 4.640 0.001 0.000 0.265 220 D C 1.799 178.120 176.300 0.035 0.000 1.250 220 D CA -0.486 53.539 54.000 0.041 0.000 1.046 220 D CB 0.448 41.261 40.800 0.020 0.000 1.095 220 D HN 0.644 nan 8.370 nan 0.000 0.555 221 L N 0.399 121.642 121.223 0.032 0.000 2.012 221 L HA -0.082 4.259 4.340 0.001 0.000 0.210 221 L C 2.248 179.123 176.870 0.008 0.000 1.073 221 L CA 2.590 57.445 54.840 0.025 0.000 0.748 221 L CB -1.297 40.780 42.059 0.030 0.000 0.891 221 L HN 0.599 nan 8.230 nan 0.000 0.431 222 A N -1.931 120.893 122.820 0.006 0.000 1.902 222 A HA -0.204 4.117 4.320 0.001 0.000 0.217 222 A C 2.261 179.845 177.584 -0.001 0.000 1.181 222 A CA 2.292 54.329 52.037 -0.000 0.000 0.623 222 A CB -1.136 17.864 19.000 -0.000 0.000 0.818 222 A HN 0.518 nan 8.150 nan 0.000 0.443 223 T N 0.430 114.987 114.554 0.005 0.000 2.777 223 T HA -0.042 4.309 4.350 0.001 0.000 0.266 223 T C 1.816 176.513 174.700 -0.004 0.000 1.040 223 T CA 1.351 63.454 62.100 0.005 0.000 1.141 223 T CB -0.372 68.506 68.868 0.015 0.000 0.868 223 T HN 0.365 nan 8.240 nan 0.000 0.444 224 L N 0.892 122.109 121.223 -0.009 0.000 2.042 224 L HA -0.131 4.210 4.340 0.001 0.000 0.210 224 L C 3.070 179.919 176.870 -0.035 0.000 1.076 224 L CA 1.327 56.146 54.840 -0.035 0.000 0.749 224 L CB -0.725 41.304 42.059 -0.049 0.000 0.893 224 L HN 0.244 nan 8.230 nan 0.000 0.432 225 A N 0.336 123.142 122.820 -0.025 0.000 1.908 225 A HA -0.157 4.163 4.320 0.001 0.000 0.218 225 A C 2.389 179.960 177.584 -0.022 0.000 1.181 225 A CA 1.835 53.857 52.037 -0.026 0.000 0.627 225 A CB -1.310 17.677 19.000 -0.021 0.000 0.818 225 A HN 0.458 nan 8.150 nan 0.000 0.445 226 G N -0.545 108.246 108.800 -0.016 0.000 2.443 226 G HA2 -0.050 3.911 3.960 0.001 0.000 0.219 226 G HA3 -0.050 3.911 3.960 0.001 0.000 0.219 226 G C 1.353 176.245 174.900 -0.014 0.000 1.131 226 G CA 0.871 45.963 45.100 -0.013 0.000 0.775 226 G HN 0.457 nan 8.290 nan 0.000 0.547 227 L N 0.021 121.233 121.223 -0.017 0.000 2.554 227 L HA 0.258 4.599 4.340 0.001 0.000 0.226 227 L C 2.020 178.877 176.870 -0.022 0.000 1.137 227 L CA 0.522 55.351 54.840 -0.018 0.000 0.863 227 L CB 0.087 42.133 42.059 -0.021 0.000 0.985 227 L HN 0.357 nan 8.230 nan 0.000 0.451 228 G N -0.306 108.479 108.800 -0.026 0.000 2.159 228 G HA2 -0.231 3.729 3.960 0.001 0.000 0.227 228 G HA3 -0.231 3.729 3.960 0.001 0.000 0.227 228 G C 0.235 175.113 174.900 -0.036 0.000 0.986 228 G CA -0.125 44.959 45.100 -0.028 0.000 0.651 228 G HN 0.053 nan 8.290 nan 0.000 0.523 229 V N 0.310 120.197 119.914 -0.045 0.000 2.599 229 V HA 0.287 4.408 4.120 0.001 0.000 0.300 229 V C 1.581 177.638 176.094 -0.061 0.000 1.034 229 V CA 1.130 63.396 62.300 -0.057 0.000 1.115 229 V CB 1.209 32.986 31.823 -0.076 0.000 0.934 229 V HN 0.464 nan 8.190 nan 0.000 0.485 230 R N 2.499 122.957 120.500 -0.070 0.000 2.446 230 R HA 0.306 4.646 4.340 0.001 0.000 0.254 230 R C 0.647 176.868 176.300 -0.132 0.000 0.918 230 R CA -0.177 55.868 56.100 -0.092 0.000 1.069 230 R CB 0.689 30.937 30.300 -0.087 0.000 1.194 230 R HN 0.618 nan 8.270 nan 0.000 0.534 231 R N 0.776 121.203 120.500 -0.120 0.000 2.574 231 R HA 0.429 4.769 4.340 0.001 0.000 0.288 231 R C -1.717 174.501 176.300 -0.138 0.000 1.004 231 R CA -0.450 55.560 56.100 -0.151 0.000 0.895 231 R CB 1.929 32.139 30.300 -0.150 0.000 1.191 231 R HN -0.142 nan 8.270 nan 0.000 0.444 232 V N 3.780 123.607 119.914 -0.146 0.000 2.531 232 V HA 0.509 4.629 4.120 0.001 0.000 0.301 232 V C -0.154 175.800 176.094 -0.233 0.000 1.034 232 V CA -0.516 61.705 62.300 -0.133 0.000 0.865 232 V CB 1.842 33.618 31.823 -0.079 0.000 0.995 232 V HN 1.012 nan 8.190 nan 0.000 0.424 233 T N 0.441 114.878 114.554 -0.194 0.000 2.888 233 T HA 0.672 5.022 4.350 0.001 0.000 0.288 233 T C -0.052 174.622 174.700 -0.043 0.000 1.063 233 T CA -0.424 61.523 62.100 -0.255 0.000 1.010 233 T CB 1.793 70.577 68.868 -0.140 0.000 1.214 233 T HN 0.123 nan 8.240 nan 0.000 0.533 234 F N 0.478 120.496 119.950 0.113 0.000 2.720 234 F HA 0.501 5.029 4.527 0.001 0.000 0.301 234 F C 2.089 178.007 175.800 0.197 0.000 1.103 234 F CA -0.199 57.890 58.000 0.149 0.000 1.291 234 F CB -0.856 38.250 39.000 0.177 0.000 1.086 234 F HN 1.160 nan 8.300 nan 0.000 0.592 235 G N 2.608 111.634 108.800 0.377 0.000 2.614 235 G HA2 -0.317 3.644 3.960 0.001 0.000 0.303 235 G HA3 -0.317 3.644 3.960 0.001 0.000 0.303 235 G C -1.461 173.619 174.900 0.299 0.000 1.270 235 G CA 0.329 45.620 45.100 0.319 0.000 0.988 235 G HN 0.177 nan 8.290 nan 0.000 0.551 236 P HA 0.156 nan 4.420 nan 0.000 0.245 236 P C 1.887 179.259 177.300 0.119 0.000 1.212 236 P CA 0.661 63.845 63.100 0.141 0.000 0.774 236 P CB -0.062 31.606 31.700 -0.054 0.000 0.999 237 L N -2.403 118.925 121.223 0.174 0.000 2.313 237 L HA 0.010 4.351 4.340 0.001 0.000 0.214 237 L C 2.487 179.404 176.870 0.080 0.000 1.119 237 L CA 0.782 55.679 54.840 0.096 0.000 0.809 237 L CB -0.797 41.309 42.059 0.078 0.000 0.933 237 L HN 0.090 nan 8.230 nan 0.000 0.449 238 W N 1.411 122.710 121.300 -0.002 0.000 2.408 238 W HA -0.178 4.482 4.660 0.001 0.000 0.311 238 W C 2.547 179.140 176.519 0.124 0.000 1.190 238 W CA 1.412 58.812 57.345 0.090 0.000 1.321 238 W CB -0.617 29.015 29.460 0.286 0.000 1.143 238 W HN 0.165 nan 8.180 nan 0.000 0.501 239 Q N 0.715 120.460 119.800 -0.092 0.000 2.096 239 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 239 Q C 2.447 178.331 176.000 -0.193 0.000 0.982 239 Q CA 2.925 58.371 55.803 -0.596 0.000 0.850 239 Q CB -0.296 27.733 28.738 -1.182 0.000 0.901 239 Q HN 0.076 nan 8.270 nan 0.000 0.422 240 K N -0.376 120.002 120.400 -0.036 0.000 2.097 240 K HA -0.174 4.147 4.320 0.001 0.000 0.206 240 K C 1.411 178.093 176.600 0.136 0.000 1.049 240 K CA 1.476 57.789 56.287 0.044 0.000 0.933 240 K CB -0.914 31.636 32.500 0.083 0.000 0.717 240 K HN 0.685 nan 8.250 nan 0.000 0.442 241 W N 1.138 122.442 121.300 0.007 0.000 2.381 241 W HA 0.020 4.681 4.660 0.001 0.000 0.301 241 W C 1.622 178.207 176.519 0.110 0.000 1.205 241 W CA 1.443 58.830 57.345 0.069 0.000 1.285 241 W CB -0.476 28.935 29.460 -0.082 0.000 1.133 241 W HN 0.216 nan 8.180 nan 0.000 0.521 242 L N 0.798 121.897 121.223 -0.207 0.000 2.079 242 L HA -0.200 4.141 4.340 0.001 0.000 0.210 242 L C 2.686 179.438 176.870 -0.197 0.000 1.081 242 L CA 1.421 56.058 54.840 -0.338 0.000 0.752 242 L CB -1.483 40.522 42.059 -0.090 0.000 0.896 242 L HN 0.124 nan 8.230 nan 0.000 0.433 243 A N 0.199 122.954 122.820 -0.109 0.000 1.877 243 A HA -0.172 4.149 4.320 0.001 0.000 0.216 243 A C 2.563 180.121 177.584 -0.043 0.000 1.186 243 A CA 1.794 53.790 52.037 -0.068 0.000 0.620 243 A CB -0.689 18.281 19.000 -0.049 0.000 0.822 243 A HN 0.395 nan 8.150 nan 0.000 0.443 244 A N -0.993 121.820 122.820 -0.012 0.000 1.877 244 A HA -0.087 4.234 4.320 0.001 0.000 0.216 244 A C 2.320 179.901 177.584 -0.004 0.000 1.186 244 A CA 2.355 54.411 52.037 0.031 0.000 0.620 244 A CB -1.377 17.700 19.000 0.127 0.000 0.822 244 A HN 0.439 nan 8.150 nan 0.000 0.443 245 T N 0.242 114.736 114.554 -0.100 0.000 2.684 245 T HA -0.142 4.208 4.350 0.001 0.000 0.267 245 T C 2.272 176.934 174.700 -0.064 0.000 1.036 245 T CA 1.820 63.847 62.100 -0.121 0.000 1.148 245 T CB -0.416 68.233 68.868 -0.366 0.000 0.863 245 T HN 0.487 nan 8.240 nan 0.000 0.436 246 S N 1.411 117.063 115.700 -0.080 0.000 2.359 246 S HA -0.088 4.383 4.470 0.001 0.000 0.224 246 S C 2.603 177.204 174.600 0.001 0.000 1.035 246 S CA 1.072 59.251 58.200 -0.034 0.000 1.018 246 S CB -0.685 62.487 63.200 -0.047 0.000 0.876 246 S HN 0.606 nan 8.310 nan 0.000 0.448 247 A N 1.194 124.013 122.820 -0.002 0.000 1.908 247 A HA -0.222 4.098 4.320 0.001 0.000 0.218 247 A C 2.128 179.732 177.584 0.033 0.000 1.181 247 A CA 1.820 53.866 52.037 0.016 0.000 0.627 247 A CB -0.729 18.280 19.000 0.014 0.000 0.818 247 A HN 0.573 nan 8.150 nan 0.000 0.445 248 Q N -1.255 118.565 119.800 0.033 0.000 2.050 248 Q HA -0.280 4.061 4.340 0.001 0.000 0.202 248 Q C 2.273 178.306 176.000 0.055 0.000 0.980 248 Q CA 1.998 57.826 55.803 0.042 0.000 0.840 248 Q CB -0.150 28.615 28.738 0.045 0.000 0.898 248 Q HN 0.669 nan 8.270 nan 0.000 0.424 249 Q N 0.350 120.191 119.800 0.067 0.000 2.172 249 Q HA -0.043 4.298 4.340 0.001 0.000 0.200 249 Q C 1.949 178.062 176.000 0.188 0.000 0.964 249 Q CA 1.079 56.948 55.803 0.110 0.000 0.855 249 Q CB -0.162 28.644 28.738 0.113 0.000 0.918 249 Q HN 0.476 nan 8.270 nan 0.000 0.444 250 L N 0.056 121.373 121.223 0.157 0.000 2.191 250 L HA -0.184 4.157 4.340 0.001 0.000 0.212 250 L C 2.082 179.061 176.870 0.182 0.000 1.103 250 L CA 1.167 56.126 54.840 0.198 0.000 0.769 250 L CB -0.302 41.813 42.059 0.095 0.000 0.908 250 L HN 0.193 nan 8.230 nan 0.000 0.438 251 K N -0.046 120.415 120.400 0.103 0.000 2.152 251 K HA -0.140 4.181 4.320 0.001 0.000 0.206 251 K C 2.071 178.688 176.600 0.028 0.000 1.048 251 K CA 1.222 57.545 56.287 0.060 0.000 0.933 251 K CB -0.436 32.083 32.500 0.032 0.000 0.721 251 K HN 0.416 nan 8.250 nan 0.000 0.447 252 G N -0.111 108.685 108.800 -0.006 0.000 2.471 252 G HA2 -0.197 3.763 3.960 0.001 0.000 0.219 252 G HA3 -0.197 3.763 3.960 0.001 0.000 0.219 252 G C 0.684 175.389 174.900 -0.325 0.000 1.125 252 G CA 0.270 45.254 45.100 -0.193 0.000 0.775 252 G HN 0.365 nan 8.290 nan 0.000 0.548 253 W N 0.313 121.611 121.300 -0.004 0.000 3.177 253 W HA 0.673 5.334 4.660 0.001 0.000 0.309 253 W C 1.337 177.853 176.519 -0.006 0.000 1.224 253 W CA -0.223 57.118 57.345 -0.005 0.000 1.718 253 W CB 0.419 29.874 29.460 -0.008 0.000 1.078 253 W HN 0.221 nan 8.180 nan 0.000 0.618 254 A N 0.000 122.913 122.820 0.156 0.000 2.254 254 A HA 0.000 4.321 4.320 0.001 0.000 0.244 254 A CA 0.000 52.096 52.037 0.099 0.000 0.836 254 A CB 0.000 19.046 19.000 0.076 0.000 0.831 254 A HN 0.000 nan 8.150 nan 0.000 0.486