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 3lf2_1_C DATA FIRST_RESID 5 DATA SEQUENCE DLSEAVAVVT GGSSGIGLAT VELLLEAGAA VAFCARDGER LRAAESALRQ DATA SEQUENCE RFPGARLFAS VCDVLDALQV RAFAEACERT LGCASILVNN AGQGRVSTFA DATA SEQUENCE ETTDEAWSEE LQLKFFSVIH PVRAFLPQLE SRADAAIVCV NSLLASQPEP DATA SEQUENCE HMVATSAARA GVKNLVRSMA FEFAPKGVRV NGILIGLVES GQWRRRFEAR DATA SEQUENCE EERELDWAQW TAQLARNKQI PLGRLGKPIE AARAILFLAS PLSAYTTGSH DATA SEQUENCE IDVSGGLSRH A 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.295 176.300 -0.008 0.000 2.045 5 D CA 0.000 54.000 54.000 0.000 0.000 0.868 5 D CB 0.000 40.803 40.800 0.004 0.000 0.688 6 L N 1.873 123.088 121.223 -0.013 0.000 3.066 6 L HA 0.350 4.690 4.340 -0.000 0.000 0.265 6 L C 1.640 178.498 176.870 -0.020 0.000 1.232 6 L CA 0.574 55.402 54.840 -0.021 0.000 1.031 6 L CB 0.063 42.106 42.059 -0.028 0.000 1.379 6 L HN 0.272 nan 8.230 nan 0.000 0.563 7 S N -1.494 114.197 115.700 -0.014 0.000 2.442 7 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 7 S C 1.295 175.888 174.600 -0.012 0.000 1.007 7 S CA 1.001 59.194 58.200 -0.011 0.000 0.965 7 S CB -0.240 62.958 63.200 -0.004 0.000 0.773 7 S HN 0.581 nan 8.310 nan 0.000 0.504 8 E N 1.168 121.360 120.200 -0.013 0.000 2.479 8 E HA 0.382 4.732 4.350 -0.000 0.000 0.193 8 E C 0.516 177.106 176.600 -0.018 0.000 1.049 8 E CA 0.118 56.510 56.400 -0.014 0.000 0.870 8 E CB 0.240 29.932 29.700 -0.013 0.000 0.944 8 E HN 0.669 nan 8.360 nan 0.000 0.492 9 A N 1.095 123.902 122.820 -0.021 0.000 2.304 9 A HA 0.436 4.756 4.320 -0.000 0.000 0.301 9 A C -0.163 177.406 177.584 -0.026 0.000 1.132 9 A CA -0.461 51.561 52.037 -0.026 0.000 0.819 9 A CB 1.071 20.052 19.000 -0.030 0.000 1.094 9 A HN 0.034 nan 8.150 nan 0.000 0.492 10 V N 2.005 121.901 119.914 -0.029 0.000 2.304 10 V HA 0.550 4.670 4.120 -0.000 0.000 0.278 10 V C 0.373 176.440 176.094 -0.046 0.000 1.018 10 V CA -0.164 62.118 62.300 -0.030 0.000 0.814 10 V CB 0.793 32.598 31.823 -0.030 0.000 1.021 10 V HN 1.089 nan 8.190 nan 0.000 0.440 11 A N 5.342 128.141 122.820 -0.036 0.000 2.288 11 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 11 A C -0.558 177.003 177.584 -0.038 0.000 1.217 11 A CA -0.462 51.546 52.037 -0.048 0.000 0.840 11 A CB 1.200 20.179 19.000 -0.035 0.000 1.179 11 A HN 0.588 nan 8.150 nan 0.000 0.504 12 V N 3.263 123.111 119.914 -0.111 0.000 2.435 12 V HA 0.429 4.549 4.120 -0.000 0.000 0.290 12 V C -0.348 175.737 176.094 -0.015 0.000 1.030 12 V CA -0.404 61.836 62.300 -0.100 0.000 0.881 12 V CB 1.541 33.071 31.823 -0.487 0.000 0.983 12 V HN 0.601 nan 8.190 nan 0.000 0.445 13 V N 4.123 124.112 119.914 0.125 0.000 2.325 13 V HA 0.320 4.440 4.120 -0.000 0.000 0.280 13 V C 0.389 176.586 176.094 0.171 0.000 1.016 13 V CA -0.572 61.796 62.300 0.113 0.000 0.818 13 V CB 1.800 33.673 31.823 0.084 0.000 1.019 13 V HN 1.016 nan 8.190 nan 0.000 0.434 14 T N 0.729 115.362 114.554 0.133 0.000 2.851 14 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 14 T C 1.020 175.769 174.700 0.082 0.000 0.977 14 T CA 0.513 62.682 62.100 0.115 0.000 1.126 14 T CB 1.163 70.112 68.868 0.135 0.000 0.916 14 T HN 1.891 nan 8.240 nan 0.000 0.529 15 G N 1.982 110.823 108.800 0.069 0.000 2.204 15 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.244 15 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.244 15 G C 0.611 175.541 174.900 0.049 0.000 1.062 15 G CA -0.172 44.962 45.100 0.056 0.000 0.798 15 G HN 1.447 nan 8.290 nan 0.000 0.496 16 G N -0.304 108.554 108.800 0.097 0.000 3.371 16 G HA2 0.419 4.379 3.960 -0.000 0.000 0.248 16 G HA3 0.419 4.379 3.960 -0.000 0.000 0.248 16 G C 1.385 176.106 174.900 -0.299 0.000 1.161 16 G CA 1.264 46.315 45.100 -0.081 0.000 0.796 16 G HN 1.449 nan 8.290 nan 0.000 0.539 17 S N -0.445 115.229 115.700 -0.044 0.000 2.548 17 S HA 0.329 4.799 4.470 -0.000 0.000 0.215 17 S C 0.968 175.535 174.600 -0.055 0.000 0.976 17 S CA 0.587 58.773 58.200 -0.024 0.000 0.908 17 S CB 0.101 63.391 63.200 0.150 0.000 0.781 17 S HN 0.715 nan 8.310 nan 0.000 0.519 18 S N -1.383 114.284 115.700 -0.055 0.000 2.672 18 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 18 S C 0.643 175.225 174.600 -0.030 0.000 1.171 18 S CA -0.183 57.994 58.200 -0.039 0.000 0.817 18 S CB 0.604 63.796 63.200 -0.013 0.000 1.150 18 S HN 1.554 nan 8.310 nan 0.000 0.478 19 G N 1.348 110.140 108.800 -0.013 0.000 2.634 19 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.309 19 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.309 19 G C 0.802 175.700 174.900 -0.002 0.000 1.265 19 G CA 0.609 45.713 45.100 0.005 0.000 0.998 19 G HN 1.295 nan 8.290 nan 0.000 0.551 20 I N 1.897 122.474 120.570 0.011 0.000 2.286 20 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 20 I C 3.120 179.229 176.117 -0.013 0.000 1.115 20 I CA 1.754 63.059 61.300 0.009 0.000 1.392 20 I CB -0.799 37.215 38.000 0.025 0.000 1.065 20 I HN 0.648 nan 8.210 nan 0.000 0.418 21 G N 1.264 110.052 108.800 -0.020 0.000 2.514 21 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 21 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 21 G C 1.631 176.465 174.900 -0.109 0.000 1.198 21 G CA 0.994 46.067 45.100 -0.046 0.000 0.780 21 G HN 0.286 nan 8.290 nan 0.000 0.565 22 L N 1.344 122.487 121.223 -0.133 0.000 2.083 22 L HA 0.180 4.520 4.340 -0.000 0.000 0.209 22 L C 3.068 179.866 176.870 -0.119 0.000 1.083 22 L CA 2.094 56.819 54.840 -0.193 0.000 0.752 22 L CB -0.684 41.281 42.059 -0.156 0.000 0.899 22 L HN 0.253 nan 8.230 nan 0.000 0.433 23 A N -1.583 121.200 122.820 -0.061 0.000 1.933 23 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 23 A C 2.243 179.808 177.584 -0.031 0.000 1.175 23 A CA 2.240 54.262 52.037 -0.026 0.000 0.628 23 A CB -1.147 17.850 19.000 -0.004 0.000 0.814 23 A HN 0.514 nan 8.150 nan 0.000 0.444 24 T N -0.423 114.105 114.554 -0.042 0.000 2.821 24 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 24 T C 1.851 176.509 174.700 -0.070 0.000 1.046 24 T CA 1.419 63.495 62.100 -0.040 0.000 1.139 24 T CB -0.358 68.493 68.868 -0.028 0.000 0.871 24 T HN 0.165 nan 8.240 nan 0.000 0.454 25 V N 1.498 121.344 119.914 -0.113 0.000 2.343 25 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 25 V C 2.497 178.493 176.094 -0.164 0.000 1.051 25 V CA 1.649 63.860 62.300 -0.149 0.000 1.036 25 V CB -0.594 31.060 31.823 -0.283 0.000 0.654 25 V HN 0.517 nan 8.190 nan 0.000 0.451 26 E N -0.035 120.102 120.200 -0.106 0.000 2.085 26 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 26 E C 2.238 178.777 176.600 -0.101 0.000 0.994 26 E CA 1.371 57.749 56.400 -0.038 0.000 0.801 26 E CB -0.189 29.577 29.700 0.109 0.000 0.743 26 E HN 0.497 nan 8.360 nan 0.000 0.453 27 L N 0.446 121.635 121.223 -0.056 0.000 2.056 27 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 27 L C 2.420 179.232 176.870 -0.097 0.000 1.078 27 L CA 0.718 55.533 54.840 -0.041 0.000 0.749 27 L CB -0.295 41.760 42.059 -0.008 0.000 0.901 27 L HN 0.197 nan 8.230 nan 0.000 0.433 28 L N -0.558 120.594 121.223 -0.120 0.000 2.017 28 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 28 L C 2.536 179.288 176.870 -0.197 0.000 1.073 28 L CA 1.212 55.980 54.840 -0.121 0.000 0.745 28 L CB -0.423 41.582 42.059 -0.090 0.000 0.894 28 L HN 0.254 nan 8.230 nan 0.000 0.432 29 L N -0.293 120.716 121.223 -0.357 0.000 2.042 29 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 29 L C 2.613 179.154 176.870 -0.548 0.000 1.076 29 L CA 1.518 56.014 54.840 -0.574 0.000 0.749 29 L CB -0.449 40.945 42.059 -1.109 0.000 0.893 29 L HN 0.335 nan 8.230 nan 0.000 0.432 30 E N 0.480 120.380 120.200 -0.501 0.000 2.085 30 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 30 E C 1.973 178.551 176.600 -0.036 0.000 0.994 30 E CA 1.322 57.667 56.400 -0.091 0.000 0.801 30 E CB -0.051 29.693 29.700 0.073 0.000 0.743 30 E HN 0.431 nan 8.360 nan 0.000 0.453 31 A N -0.225 122.557 122.820 -0.064 0.000 2.239 31 A HA 0.195 4.515 4.320 -0.000 0.000 0.209 31 A C 1.728 179.291 177.584 -0.034 0.000 1.171 31 A CA 0.961 52.980 52.037 -0.031 0.000 0.768 31 A CB -0.776 18.206 19.000 -0.029 0.000 0.790 31 A HN 0.559 nan 8.150 nan 0.000 0.478 32 G N -2.126 106.639 108.800 -0.058 0.000 2.143 32 G HA2 0.080 4.040 3.960 -0.000 0.000 0.248 32 G HA3 0.080 4.040 3.960 -0.000 0.000 0.248 32 G C 0.368 175.243 174.900 -0.042 0.000 0.991 32 G CA 0.372 45.449 45.100 -0.040 0.000 0.689 32 G HN 1.589 nan 8.290 nan 0.000 0.522 33 A N -0.104 122.679 122.820 -0.061 0.000 2.371 33 A HA 0.866 5.186 4.320 -0.000 0.000 0.257 33 A C 0.998 178.560 177.584 -0.037 0.000 1.089 33 A CA 0.761 52.771 52.037 -0.045 0.000 0.794 33 A CB 0.613 19.584 19.000 -0.047 0.000 1.029 33 A HN 2.104 nan 8.150 nan 0.000 0.488 34 A N 1.387 124.198 122.820 -0.015 0.000 2.488 34 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 34 A C -0.135 177.459 177.584 0.018 0.000 1.083 34 A CA 0.007 52.047 52.037 0.006 0.000 0.768 34 A CB -0.179 18.825 19.000 0.006 0.000 1.017 34 A HN 1.182 nan 8.150 nan 0.000 0.496 35 V N 1.581 121.530 119.914 0.057 0.000 2.638 35 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 35 V C 0.244 176.457 176.094 0.198 0.000 1.052 35 V CA -0.185 62.173 62.300 0.096 0.000 0.885 35 V CB 1.617 33.483 31.823 0.071 0.000 0.999 35 V HN 1.287 nan 8.190 nan 0.000 0.424 36 A N 4.737 127.692 122.820 0.226 0.000 2.365 36 A HA 1.038 5.358 4.320 -0.000 0.000 0.318 36 A C -1.036 176.806 177.584 0.431 0.000 1.091 36 A CA -0.484 51.754 52.037 0.336 0.000 0.763 36 A CB 1.349 20.551 19.000 0.338 0.000 1.248 36 A HN 1.289 nan 8.150 nan 0.000 0.442 37 F N 0.310 120.405 119.950 0.243 0.000 2.645 37 F HA 0.745 5.272 4.527 -0.000 0.000 0.310 37 F C -0.367 175.430 175.800 -0.005 0.000 1.102 37 F CA -1.129 56.963 58.000 0.154 0.000 0.952 37 F CB 0.656 39.682 39.000 0.043 0.000 1.326 37 F HN 0.901 nan 8.300 nan 0.000 0.456 38 C N 1.587 120.840 119.300 -0.078 0.000 3.028 38 C HA 1.091 5.551 4.460 -0.000 0.000 0.338 38 C C -0.297 174.631 174.990 -0.102 0.000 1.366 38 C CA -0.251 58.516 59.018 -0.419 0.000 1.610 38 C CB 1.010 28.120 27.740 -1.050 0.000 2.063 38 C HN 2.158 nan 8.230 nan 0.000 0.463 39 A N 0.007 122.735 122.820 -0.153 0.000 2.441 39 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 39 A C 0.079 177.620 177.584 -0.071 0.000 0.992 39 A CA -0.495 51.514 52.037 -0.047 0.000 0.603 39 A CB 0.014 19.039 19.000 0.042 0.000 1.385 39 A HN 0.904 nan 8.150 nan 0.000 0.470 40 R N -0.245 120.235 120.500 -0.033 0.000 2.075 40 R HA 0.057 4.397 4.340 -0.000 0.000 0.220 40 R C -0.106 176.178 176.300 -0.027 0.000 1.118 40 R CA 0.769 56.849 56.100 -0.032 0.000 0.986 40 R CB 0.011 30.303 30.300 -0.013 0.000 0.884 40 R HN 0.716 nan 8.270 nan 0.000 0.439 41 D N 0.656 121.049 120.400 -0.013 0.000 2.348 41 D HA 0.002 4.642 4.640 -0.000 0.000 0.259 41 D C 1.004 177.297 176.300 -0.012 0.000 1.296 41 D CA 0.089 54.084 54.000 -0.008 0.000 0.931 41 D CB 1.118 41.919 40.800 0.002 0.000 1.067 41 D HN 0.260 nan 8.370 nan 0.000 0.503 42 G N 3.729 112.515 108.800 -0.023 0.000 2.440 42 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 42 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 42 G C 1.326 176.216 174.900 -0.016 0.000 1.154 42 G CA 0.894 45.975 45.100 -0.032 0.000 0.767 42 G HN 0.543 nan 8.290 nan 0.000 0.552 43 E N 0.639 120.835 120.200 -0.007 0.000 2.049 43 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 43 E C 2.622 179.230 176.600 0.013 0.000 1.007 43 E CA 1.377 57.777 56.400 0.001 0.000 0.809 43 E CB -0.221 29.480 29.700 0.001 0.000 0.749 43 E HN 0.437 nan 8.360 nan 0.000 0.450 44 R N -0.366 120.145 120.500 0.018 0.000 2.092 44 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 44 R C 2.592 178.934 176.300 0.069 0.000 1.119 44 R CA 1.092 57.212 56.100 0.034 0.000 0.970 44 R CB -0.521 29.795 30.300 0.028 0.000 0.864 44 R HN 0.241 nan 8.270 nan 0.000 0.440 45 L N 1.275 122.538 121.223 0.068 0.000 1.990 45 L HA -0.242 4.097 4.340 -0.000 0.000 0.213 45 L C 2.223 179.155 176.870 0.103 0.000 1.072 45 L CA 1.849 56.758 54.840 0.115 0.000 0.755 45 L CB -0.135 41.914 42.059 -0.017 0.000 0.889 45 L HN 0.011 nan 8.230 nan 0.000 0.432 46 R N -0.851 119.667 120.500 0.030 0.000 2.115 46 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 46 R C 2.272 178.605 176.300 0.056 0.000 1.100 46 R CA 0.989 57.102 56.100 0.022 0.000 0.980 46 R CB -0.511 29.786 30.300 -0.006 0.000 0.875 46 R HN 0.550 nan 8.270 nan 0.000 0.445 47 A N 1.349 124.202 122.820 0.055 0.000 1.877 47 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 47 A C 2.370 179.998 177.584 0.073 0.000 1.186 47 A CA 1.647 53.714 52.037 0.050 0.000 0.620 47 A CB -0.679 18.341 19.000 0.033 0.000 0.822 47 A HN 0.372 nan 8.150 nan 0.000 0.443 48 A N -0.247 122.634 122.820 0.103 0.000 1.877 48 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 48 A C 2.050 179.747 177.584 0.188 0.000 1.186 48 A CA 1.938 54.043 52.037 0.113 0.000 0.620 48 A CB -0.703 18.355 19.000 0.097 0.000 0.822 48 A HN 0.687 nan 8.150 nan 0.000 0.443 49 E N -0.156 120.226 120.200 0.303 0.000 2.070 49 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 49 E C 2.197 178.895 176.600 0.163 0.000 1.004 49 E CA 1.757 58.326 56.400 0.282 0.000 0.805 49 E CB -0.227 29.553 29.700 0.133 0.000 0.744 49 E HN 0.599 nan 8.360 nan 0.000 0.451 50 S N -0.416 115.349 115.700 0.107 0.000 2.383 50 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 50 S C 2.009 176.652 174.600 0.071 0.000 1.026 50 S CA 1.245 59.490 58.200 0.075 0.000 0.981 50 S CB -0.255 62.974 63.200 0.049 0.000 0.818 50 S HN 0.435 nan 8.310 nan 0.000 0.472 51 A N 1.458 124.320 122.820 0.070 0.000 1.873 51 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 51 A C 2.098 179.725 177.584 0.071 0.000 1.186 51 A CA 1.392 53.459 52.037 0.049 0.000 0.616 51 A CB -0.859 18.161 19.000 0.033 0.000 0.823 51 A HN 0.513 nan 8.150 nan 0.000 0.442 52 L N -0.029 121.273 121.223 0.132 0.000 2.042 52 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 52 L C 2.585 179.610 176.870 0.259 0.000 1.076 52 L CA 1.764 56.751 54.840 0.245 0.000 0.749 52 L CB -0.972 41.239 42.059 0.254 0.000 0.893 52 L HN 0.352 nan 8.230 nan 0.000 0.432 53 R N -1.133 119.474 120.500 0.178 0.000 2.096 53 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 53 R C 2.236 178.596 176.300 0.100 0.000 1.127 53 R CA 1.232 57.421 56.100 0.147 0.000 0.968 53 R CB -0.223 30.143 30.300 0.110 0.000 0.861 53 R HN 0.342 nan 8.270 nan 0.000 0.440 54 Q N 0.934 120.768 119.800 0.057 0.000 2.016 54 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 54 Q C 2.016 177.984 176.000 -0.054 0.000 0.978 54 Q CA 1.658 57.465 55.803 0.006 0.000 0.833 54 Q CB -0.131 28.604 28.738 -0.005 0.000 0.895 54 Q HN 0.126 nan 8.270 nan 0.000 0.427 55 R N -1.384 119.044 120.500 -0.120 0.000 2.120 55 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 55 R C -0.305 175.638 176.300 -0.596 0.000 1.123 55 R CA 0.888 56.755 56.100 -0.389 0.000 0.975 55 R CB 0.048 30.028 30.300 -0.532 0.000 0.866 55 R HN 0.201 nan 8.270 nan 0.000 0.446 56 F N 2.118 122.080 119.950 0.021 0.000 2.550 56 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 56 F C -2.145 173.672 175.800 0.027 0.000 1.219 56 F CA -3.000 55.014 58.000 0.023 0.000 1.203 56 F CB 1.361 40.377 39.000 0.028 0.000 1.436 56 F HN -0.073 nan 8.300 nan 0.000 0.541 57 P HA 0.123 nan 4.420 nan 0.000 0.265 57 P C 0.930 178.291 177.300 0.102 0.000 1.193 57 P CA 0.802 63.957 63.100 0.091 0.000 0.765 57 P CB 1.155 32.884 31.700 0.049 0.000 0.823 58 G N 1.689 110.540 108.800 0.085 0.000 2.168 58 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.263 58 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.263 58 G C 0.450 175.398 174.900 0.081 0.000 0.977 58 G CA 0.134 45.277 45.100 0.073 0.000 0.659 58 G HN 0.904 nan 8.290 nan 0.000 0.533 59 A N -0.006 122.880 122.820 0.109 0.000 2.511 59 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 59 A C 0.867 178.497 177.584 0.078 0.000 1.069 59 A CA 0.258 52.352 52.037 0.096 0.000 0.763 59 A CB 0.156 19.235 19.000 0.132 0.000 1.001 59 A HN 0.525 nan 8.150 nan 0.000 0.498 60 R N 1.144 121.677 120.500 0.056 0.000 2.272 60 R HA 0.372 4.712 4.340 -0.000 0.000 0.334 60 R C -1.005 175.347 176.300 0.087 0.000 1.117 60 R CA -0.085 56.051 56.100 0.061 0.000 0.966 60 R CB 0.172 30.494 30.300 0.038 0.000 1.049 60 R HN 0.519 nan 8.270 nan 0.000 0.477 61 L N 4.563 125.861 121.223 0.124 0.000 2.438 61 L HA 0.503 4.843 4.340 -0.000 0.000 0.270 61 L C -1.742 175.259 176.870 0.218 0.000 0.972 61 L CA -0.783 54.158 54.840 0.168 0.000 0.831 61 L CB 1.519 43.678 42.059 0.167 0.000 1.273 61 L HN 0.422 nan 8.230 nan 0.000 0.405 62 F N 4.995 124.971 119.950 0.043 0.000 2.518 62 F HA 0.876 5.402 4.527 -0.000 0.000 0.323 62 F C -0.763 174.980 175.800 -0.095 0.000 1.129 62 F CA -0.407 57.591 58.000 -0.003 0.000 0.920 62 F CB 1.683 40.686 39.000 0.004 0.000 1.160 62 F HN 0.678 nan 8.300 nan 0.000 0.440 63 A N 3.972 126.261 122.820 -0.885 0.000 2.393 63 A HA 0.798 5.118 4.320 -0.000 0.000 0.306 63 A C -1.178 175.817 177.584 -0.981 0.000 1.050 63 A CA -0.510 50.877 52.037 -1.083 0.000 0.724 63 A CB 1.672 20.046 19.000 -1.044 0.000 1.248 63 A HN 0.844 nan 8.150 nan 0.000 0.424 64 S N 0.973 116.213 115.700 -0.766 0.000 2.535 64 S HA 0.501 4.971 4.470 -0.000 0.000 0.272 64 S C -1.003 173.374 174.600 -0.372 0.000 1.149 64 S CA -0.412 57.507 58.200 -0.469 0.000 0.888 64 S CB 1.332 64.370 63.200 -0.271 0.000 1.110 64 S HN 1.100 nan 8.310 nan 0.000 0.463 65 V N 3.235 123.013 119.914 -0.227 0.000 2.529 65 V HA 0.356 4.476 4.120 -0.000 0.000 0.292 65 V C 0.399 176.385 176.094 -0.179 0.000 1.028 65 V CA 0.000 62.195 62.300 -0.175 0.000 1.074 65 V CB 0.209 31.973 31.823 -0.098 0.000 0.958 65 V HN 0.878 nan 8.190 nan 0.000 0.481 66 C N 5.299 124.470 119.300 -0.215 0.000 2.871 66 C HA 0.346 4.806 4.460 -0.000 0.000 0.378 66 C C -0.838 174.085 174.990 -0.111 0.000 1.052 66 C CA -0.955 57.955 59.018 -0.181 0.000 1.250 66 C CB 1.230 28.764 27.740 -0.343 0.000 1.689 66 C HN 0.930 nan 8.230 nan 0.000 0.506 67 D N 3.132 123.505 120.400 -0.045 0.000 2.316 67 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 67 D C 1.340 177.664 176.300 0.042 0.000 1.171 67 D CA 0.056 54.056 54.000 -0.001 0.000 0.856 67 D CB 1.827 42.633 40.800 0.011 0.000 1.090 67 D HN 0.692 nan 8.370 nan 0.000 0.476 68 V N 2.746 122.709 119.914 0.081 0.000 3.141 68 V HA -0.072 4.048 4.120 -0.000 0.000 0.265 68 V C 1.852 178.129 176.094 0.305 0.000 1.126 68 V CA 0.859 63.264 62.300 0.176 0.000 1.141 68 V CB -0.673 31.256 31.823 0.176 0.000 0.743 68 V HN 0.526 nan 8.190 nan 0.000 0.492 69 L N 0.094 121.448 121.223 0.218 0.000 2.492 69 L HA 0.240 4.580 4.340 -0.000 0.000 0.223 69 L C 0.952 177.932 176.870 0.183 0.000 1.132 69 L CA 0.647 55.636 54.840 0.249 0.000 0.850 69 L CB -0.133 42.013 42.059 0.145 0.000 0.966 69 L HN 0.347 nan 8.230 nan 0.000 0.454 70 D N 0.237 120.674 120.400 0.062 0.000 2.427 70 D HA 0.253 4.893 4.640 -0.000 0.000 0.226 70 D C 0.879 177.029 176.300 -0.250 0.000 1.076 70 D CA 0.106 54.062 54.000 -0.073 0.000 0.849 70 D CB 1.980 42.756 40.800 -0.040 0.000 1.052 70 D HN 0.036 nan 8.370 nan 0.000 0.515 71 A N 4.424 126.928 122.820 -0.527 0.000 1.884 71 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 71 A C 2.222 179.644 177.584 -0.269 0.000 1.197 71 A CA 1.229 52.872 52.037 -0.658 0.000 0.637 71 A CB -0.536 18.153 19.000 -0.518 0.000 0.827 71 A HN 0.711 nan 8.150 nan 0.000 0.450 72 L N -0.974 120.150 121.223 -0.166 0.000 2.141 72 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 72 L C 2.939 179.776 176.870 -0.055 0.000 1.094 72 L CA 1.442 56.227 54.840 -0.092 0.000 0.763 72 L CB -0.498 41.522 42.059 -0.065 0.000 0.908 72 L HN 0.511 nan 8.230 nan 0.000 0.437 73 Q N -0.629 119.143 119.800 -0.047 0.000 2.016 73 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 73 Q C 2.378 178.412 176.000 0.057 0.000 0.978 73 Q CA 1.613 57.419 55.803 0.004 0.000 0.833 73 Q CB -0.277 28.458 28.738 -0.004 0.000 0.895 73 Q HN 0.340 nan 8.270 nan 0.000 0.427 74 V N 1.128 121.064 119.914 0.036 0.000 2.324 74 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 74 V C 2.339 178.466 176.094 0.055 0.000 1.060 74 V CA 2.183 64.556 62.300 0.123 0.000 1.042 74 V CB -0.636 31.243 31.823 0.093 0.000 0.650 74 V HN 0.317 nan 8.190 nan 0.000 0.450 75 R N 0.074 120.550 120.500 -0.040 0.000 2.073 75 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 75 R C 2.325 178.583 176.300 -0.071 0.000 1.134 75 R CA 1.679 57.722 56.100 -0.095 0.000 0.952 75 R CB -0.497 29.751 30.300 -0.087 0.000 0.850 75 R HN 0.496 nan 8.270 nan 0.000 0.433 76 A N 0.089 122.909 122.820 -0.000 0.000 1.933 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 76 A C 1.956 179.602 177.584 0.103 0.000 1.175 76 A CA 1.186 53.242 52.037 0.033 0.000 0.628 76 A CB -0.724 18.308 19.000 0.054 0.000 0.814 76 A HN 0.535 nan 8.150 nan 0.000 0.444 77 F N 1.075 121.035 119.950 0.016 0.000 2.186 77 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 77 F C 2.412 178.277 175.800 0.109 0.000 1.090 77 F CA 0.891 58.965 58.000 0.124 0.000 1.307 77 F CB -0.523 38.572 39.000 0.158 0.000 1.019 77 F HN 0.236 nan 8.300 nan 0.000 0.489 78 A N 0.168 122.797 122.820 -0.318 0.000 1.898 78 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 78 A C 2.124 179.473 177.584 -0.391 0.000 1.181 78 A CA 1.759 53.342 52.037 -0.756 0.000 0.620 78 A CB -0.859 17.426 19.000 -1.191 0.000 0.819 78 A HN 0.531 nan 8.150 nan 0.000 0.442 79 E N -0.224 119.822 120.200 -0.256 0.000 2.110 79 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 79 E C 2.225 178.715 176.600 -0.183 0.000 0.988 79 E CA 0.921 57.213 56.400 -0.179 0.000 0.804 79 E CB -0.255 29.373 29.700 -0.120 0.000 0.745 79 E HN 0.625 nan 8.360 nan 0.000 0.458 80 A N 0.548 123.261 122.820 -0.179 0.000 1.929 80 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 80 A C 2.356 179.590 177.584 -0.582 0.000 1.176 80 A CA 0.873 52.751 52.037 -0.265 0.000 0.628 80 A CB -0.691 18.301 19.000 -0.013 0.000 0.816 80 A HN 0.342 nan 8.150 nan 0.000 0.444 81 C N -0.833 118.174 119.300 -0.488 0.000 2.432 81 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 81 C C 2.666 177.478 174.990 -0.297 0.000 1.249 81 C CA 1.297 60.047 59.018 -0.446 0.000 1.725 81 C CB -1.124 26.504 27.740 -0.188 0.000 2.028 81 C HN 0.797 nan 8.230 nan 0.000 0.477 82 E N 0.539 120.623 120.200 -0.193 0.000 2.085 82 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 82 E C 2.388 178.891 176.600 -0.162 0.000 0.994 82 E CA 1.231 57.549 56.400 -0.136 0.000 0.801 82 E CB -0.096 29.542 29.700 -0.104 0.000 0.743 82 E HN 0.544 nan 8.360 nan 0.000 0.453 83 R N -0.408 119.970 120.500 -0.203 0.000 2.081 83 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 83 R C 2.456 178.633 176.300 -0.204 0.000 1.131 83 R CA 1.842 57.835 56.100 -0.179 0.000 0.960 83 R CB -0.336 29.861 30.300 -0.171 0.000 0.856 83 R HN 0.227 nan 8.270 nan 0.000 0.436 84 T N 1.153 115.508 114.554 -0.331 0.000 2.735 84 T HA 0.017 4.367 4.350 -0.000 0.000 0.256 84 T C 1.769 176.354 174.700 -0.192 0.000 1.042 84 T CA 0.930 62.839 62.100 -0.318 0.000 1.147 84 T CB 0.007 68.503 68.868 -0.620 0.000 0.865 84 T HN 0.119 nan 8.240 nan 0.000 0.421 85 L N 0.159 121.267 121.223 -0.192 0.000 2.616 85 L HA 0.404 4.744 4.340 -0.000 0.000 0.229 85 L C 1.250 178.077 176.870 -0.071 0.000 1.110 85 L CA -0.198 54.588 54.840 -0.091 0.000 0.884 85 L CB -0.426 41.603 42.059 -0.050 0.000 1.115 85 L HN 0.503 nan 8.230 nan 0.000 0.481 86 G N -0.043 108.705 108.800 -0.087 0.000 2.707 86 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 86 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 86 G C -0.290 174.583 174.900 -0.045 0.000 1.315 86 G CA -0.632 44.431 45.100 -0.061 0.000 0.832 86 G HN 0.101 nan 8.290 nan 0.000 0.573 87 C N 1.280 120.561 119.300 -0.032 0.000 2.465 87 C HA 0.503 4.963 4.460 -0.000 0.000 0.402 87 C C 1.626 176.615 174.990 -0.002 0.000 1.448 87 C CA 0.791 59.802 59.018 -0.011 0.000 1.589 87 C CB -1.518 26.212 27.740 -0.015 0.000 2.535 87 C HN 2.215 nan 8.230 nan 0.000 0.600 88 A N 5.092 127.930 122.820 0.030 0.000 2.440 88 A HA 0.468 4.788 4.320 -0.000 0.000 0.251 88 A C 1.044 178.619 177.584 -0.015 0.000 1.089 88 A CA 0.502 52.538 52.037 -0.003 0.000 0.779 88 A CB 0.380 19.374 19.000 -0.010 0.000 1.022 88 A HN 1.624 nan 8.150 nan 0.000 0.492 89 S N 1.516 117.193 115.700 -0.037 0.000 2.549 89 S HA 0.376 4.846 4.470 -0.000 0.000 0.225 89 S C 0.205 174.780 174.600 -0.042 0.000 1.039 89 S CA 0.018 58.198 58.200 -0.033 0.000 0.942 89 S CB -0.115 63.067 63.200 -0.029 0.000 0.881 89 S HN 0.554 nan 8.310 nan 0.000 0.503 90 I N 1.877 122.409 120.570 -0.062 0.000 2.533 90 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 90 I C -1.807 174.247 176.117 -0.106 0.000 1.056 90 I CA -0.999 60.262 61.300 -0.065 0.000 1.057 90 I CB 2.388 40.355 38.000 -0.054 0.000 1.240 90 I HN 0.142 nan 8.210 nan 0.000 0.423 91 L N 8.133 129.305 121.223 -0.085 0.000 2.406 91 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 91 L C -1.312 175.534 176.870 -0.039 0.000 0.980 91 L CA -0.462 54.313 54.840 -0.109 0.000 0.831 91 L CB 1.826 43.827 42.059 -0.098 0.000 1.253 91 L HN 0.279 nan 8.230 nan 0.000 0.406 92 V N 5.057 124.955 119.914 -0.028 0.000 2.409 92 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 92 V C -0.512 175.602 176.094 0.032 0.000 1.020 92 V CA -0.747 61.556 62.300 0.005 0.000 0.848 92 V CB 1.584 33.409 31.823 0.003 0.000 0.990 92 V HN 0.733 nan 8.190 nan 0.000 0.430 93 N N 3.931 122.658 118.700 0.045 0.000 2.457 93 N HA 0.267 5.007 4.740 -0.000 0.000 0.250 93 N C 0.402 175.942 175.510 0.050 0.000 0.982 93 N CA -0.199 52.890 53.050 0.064 0.000 0.941 93 N CB 1.707 40.242 38.487 0.079 0.000 1.120 93 N HN 0.731 nan 8.380 nan 0.000 0.505 94 N N 1.281 120.012 118.700 0.051 0.000 2.360 94 N HA 0.101 4.841 4.740 -0.000 0.000 0.211 94 N C -0.016 175.518 175.510 0.040 0.000 1.147 94 N CA -0.181 52.893 53.050 0.039 0.000 0.866 94 N CB 0.343 38.848 38.487 0.030 0.000 1.206 94 N HN 0.534 nan 8.380 nan 0.000 0.478 95 A N 0.208 123.058 122.820 0.050 0.000 2.609 95 A HA 0.451 4.771 4.320 -0.000 0.000 0.232 95 A C 0.830 178.441 177.584 0.045 0.000 1.041 95 A CA 0.970 53.036 52.037 0.049 0.000 0.753 95 A CB -0.927 18.110 19.000 0.062 0.000 0.966 95 A HN 0.821 nan 8.150 nan 0.000 0.510 96 G N 1.239 110.062 108.800 0.038 0.000 2.592 96 G HA2 0.270 4.230 3.960 -0.000 0.000 0.685 96 G HA3 0.270 4.230 3.960 -0.000 0.000 0.685 96 G C -0.909 174.004 174.900 0.022 0.000 1.278 96 G CA -0.225 44.895 45.100 0.033 0.000 0.822 96 G HN 1.032 nan 8.290 nan 0.000 0.652 97 Q N -0.629 119.180 119.800 0.015 0.000 2.852 97 Q HA 0.763 5.103 4.340 -0.000 0.000 0.262 97 Q C 0.502 176.501 176.000 -0.002 0.000 1.051 97 Q CA -0.698 55.109 55.803 0.006 0.000 0.894 97 Q CB 1.908 30.645 28.738 -0.001 0.000 1.381 97 Q HN 1.089 nan 8.270 nan 0.000 0.501 98 G N 0.297 109.091 108.800 -0.009 0.000 2.389 98 G HA2 0.549 4.509 3.960 -0.000 0.000 0.328 98 G HA3 0.549 4.509 3.960 -0.000 0.000 0.328 98 G C -1.247 173.632 174.900 -0.035 0.000 1.133 98 G CA -0.432 44.658 45.100 -0.018 0.000 0.891 98 G HN 0.337 nan 8.290 nan 0.000 0.485 99 R N 1.281 121.751 120.500 -0.050 0.000 2.494 99 R HA 0.520 4.860 4.340 -0.000 0.000 0.305 99 R C -1.315 174.946 176.300 -0.065 0.000 0.959 99 R CA -0.536 55.522 56.100 -0.069 0.000 0.864 99 R CB 1.912 32.150 30.300 -0.103 0.000 1.159 99 R HN 0.294 nan 8.270 nan 0.000 0.446 100 V N 4.289 124.171 119.914 -0.054 0.000 2.333 100 V HA 0.403 4.522 4.120 -0.000 0.000 0.274 100 V C -0.679 175.403 176.094 -0.020 0.000 1.028 100 V CA -0.147 62.139 62.300 -0.024 0.000 0.851 100 V CB 0.907 32.712 31.823 -0.029 0.000 1.000 100 V HN 0.950 nan 8.190 nan 0.000 0.456 101 S N 2.134 117.831 115.700 -0.004 0.000 2.578 101 S HA 0.448 4.918 4.470 -0.000 0.000 0.285 101 S C -0.422 174.172 174.600 -0.009 0.000 1.126 101 S CA -0.389 57.802 58.200 -0.015 0.000 0.878 101 S CB 1.512 64.647 63.200 -0.107 0.000 1.091 101 S HN 0.885 nan 8.310 nan 0.000 0.450 102 T N 0.347 114.915 114.554 0.023 0.000 2.726 102 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 102 T C 0.960 175.701 174.700 0.069 0.000 1.013 102 T CA -0.264 61.848 62.100 0.020 0.000 0.996 102 T CB 0.013 68.892 68.868 0.018 0.000 1.016 102 T HN 0.876 nan 8.240 nan 0.000 0.529 103 F N 1.201 121.167 119.950 0.027 0.000 2.126 103 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 103 F C 2.544 178.414 175.800 0.116 0.000 1.096 103 F CA 1.739 59.812 58.000 0.122 0.000 1.255 103 F CB -0.903 38.184 39.000 0.146 0.000 0.997 103 F HN 0.711 nan 8.300 nan 0.000 0.479 104 A N 0.164 123.125 122.820 0.236 0.000 1.902 104 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 104 A C 1.991 179.574 177.584 -0.002 0.000 1.181 104 A CA 1.867 53.979 52.037 0.126 0.000 0.623 104 A CB -0.855 18.235 19.000 0.150 0.000 0.818 104 A HN 0.589 nan 8.150 nan 0.000 0.443 105 E N -0.359 119.838 120.200 -0.005 0.000 2.482 105 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 105 E C -0.337 176.213 176.600 -0.084 0.000 1.047 105 E CA 0.446 56.830 56.400 -0.028 0.000 0.869 105 E CB 0.001 29.699 29.700 -0.003 0.000 0.836 105 E HN 0.430 nan 8.360 nan 0.000 0.520 106 T N 1.850 116.315 114.554 -0.148 0.000 2.753 106 T HA 0.164 4.514 4.350 -0.000 0.000 0.297 106 T C 0.248 174.891 174.700 -0.095 0.000 0.981 106 T CA -0.615 61.355 62.100 -0.218 0.000 0.956 106 T CB 1.158 69.741 68.868 -0.475 0.000 0.936 106 T HN 0.110 nan 8.240 nan 0.000 0.463 107 T N 0.601 115.129 114.554 -0.043 0.000 2.788 107 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 107 T C 0.921 175.717 174.700 0.161 0.000 1.007 107 T CA -0.704 61.417 62.100 0.036 0.000 1.005 107 T CB 0.730 69.606 68.868 0.013 0.000 1.012 107 T HN 0.274 nan 8.240 nan 0.000 0.530 108 D N 0.669 121.149 120.400 0.134 0.000 2.104 108 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 108 D C 2.051 178.446 176.300 0.158 0.000 0.994 108 D CA 1.519 55.611 54.000 0.154 0.000 0.830 108 D CB -0.350 40.490 40.800 0.066 0.000 0.959 108 D HN 0.754 nan 8.370 nan 0.000 0.452 109 E N 0.659 120.914 120.200 0.093 0.000 2.097 109 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 109 E C 2.014 178.659 176.600 0.075 0.000 1.000 109 E CA 1.488 57.932 56.400 0.073 0.000 0.804 109 E CB -0.319 29.406 29.700 0.041 0.000 0.740 109 E HN 0.284 nan 8.360 nan 0.000 0.454 110 A N -0.286 122.561 122.820 0.045 0.000 1.898 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 110 A C 1.947 179.528 177.584 -0.005 0.000 1.181 110 A CA 1.178 53.202 52.037 -0.022 0.000 0.620 110 A CB -1.030 17.905 19.000 -0.109 0.000 0.819 110 A HN 0.390 nan 8.150 nan 0.000 0.442 111 W N 0.435 121.727 121.300 -0.013 0.000 2.333 111 W HA -0.174 4.486 4.660 -0.000 0.000 0.316 111 W C 2.932 179.468 176.519 0.028 0.000 1.215 111 W CA 1.872 59.218 57.345 0.001 0.000 1.278 111 W CB -0.375 29.074 29.460 -0.017 0.000 1.154 111 W HN 0.267 nan 8.180 nan 0.000 0.486 112 S N -0.361 115.515 115.700 0.292 0.000 2.370 112 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 112 S C 1.623 176.324 174.600 0.167 0.000 1.033 112 S CA 1.766 60.083 58.200 0.194 0.000 1.011 112 S CB -0.480 62.801 63.200 0.136 0.000 0.852 112 S HN 0.384 nan 8.310 nan 0.000 0.457 113 E N 0.613 120.889 120.200 0.127 0.000 2.077 113 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 113 E C 2.037 178.701 176.600 0.105 0.000 0.989 113 E CA 1.319 57.778 56.400 0.098 0.000 0.800 113 E CB -0.081 29.652 29.700 0.054 0.000 0.746 113 E HN 0.375 nan 8.360 nan 0.000 0.452 114 E N 0.463 120.715 120.200 0.088 0.000 2.047 114 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 114 E C 2.119 178.813 176.600 0.157 0.000 0.987 114 E CA 1.052 57.496 56.400 0.074 0.000 0.799 114 E CB -0.239 29.451 29.700 -0.017 0.000 0.752 114 E HN 0.309 nan 8.360 nan 0.000 0.449 115 L N 0.500 121.863 121.223 0.233 0.000 2.079 115 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 115 L C 2.826 179.869 176.870 0.289 0.000 1.081 115 L CA 1.800 56.824 54.840 0.307 0.000 0.752 115 L CB -0.524 41.685 42.059 0.249 0.000 0.896 115 L HN 0.317 nan 8.230 nan 0.000 0.433 116 Q N 0.134 120.086 119.800 0.254 0.000 2.046 116 Q HA -0.243 4.097 4.340 -0.000 0.000 0.200 116 Q C 2.306 178.505 176.000 0.332 0.000 0.975 116 Q CA 1.543 57.561 55.803 0.359 0.000 0.836 116 Q CB -0.062 28.863 28.738 0.312 0.000 0.896 116 Q HN 0.370 nan 8.270 nan 0.000 0.428 117 L N 1.039 122.390 121.223 0.215 0.000 2.027 117 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 117 L C 2.077 179.020 176.870 0.121 0.000 1.074 117 L CA 1.797 56.733 54.840 0.160 0.000 0.745 117 L CB -0.397 41.724 42.059 0.103 0.000 0.898 117 L HN 0.046 nan 8.230 nan 0.000 0.433 118 K N -0.809 119.645 120.400 0.089 0.000 2.025 118 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 118 K C 2.181 178.721 176.600 -0.099 0.000 1.049 118 K CA 1.729 58.004 56.287 -0.021 0.000 0.933 118 K CB -0.728 31.728 32.500 -0.074 0.000 0.714 118 K HN 0.284 nan 8.250 nan 0.000 0.438 119 F N -0.178 119.708 119.950 -0.106 0.000 2.098 119 F HA -0.082 4.445 4.527 -0.000 0.000 0.294 119 F C 2.141 177.761 175.800 -0.301 0.000 1.107 119 F CA 1.065 58.908 58.000 -0.261 0.000 1.234 119 F CB -0.425 38.297 39.000 -0.463 0.000 1.002 119 F HN -0.107 nan 8.300 nan 0.000 0.472 120 F N 0.085 120.091 119.950 0.094 0.000 2.325 120 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 120 F C 2.718 178.484 175.800 -0.056 0.000 1.090 120 F CA 0.980 58.892 58.000 -0.147 0.000 1.392 120 F CB -1.334 37.486 39.000 -0.299 0.000 1.053 120 F HN -0.036 nan 8.300 nan 0.000 0.521 121 S N -0.730 115.081 115.700 0.185 0.000 2.442 121 S HA -0.111 4.358 4.470 -0.000 0.000 0.236 121 S C 1.881 176.567 174.600 0.144 0.000 1.007 121 S CA 1.391 59.689 58.200 0.164 0.000 0.965 121 S CB -0.901 62.369 63.200 0.116 0.000 0.773 121 S HN 0.151 nan 8.310 nan 0.000 0.504 122 V N 1.334 121.305 119.914 0.095 0.000 2.436 122 V HA 0.131 4.251 4.120 -0.000 0.000 0.240 122 V C 2.410 178.598 176.094 0.156 0.000 1.040 122 V CA 1.076 63.437 62.300 0.100 0.000 1.052 122 V CB -0.568 31.270 31.823 0.025 0.000 0.707 122 V HN 0.420 nan 8.190 nan 0.000 0.469 123 I N 0.038 120.684 120.570 0.126 0.000 2.118 123 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 123 I C 2.450 178.737 176.117 0.284 0.000 1.070 123 I CA 2.197 63.601 61.300 0.174 0.000 1.327 123 I CB -0.568 37.496 38.000 0.108 0.000 1.034 123 I HN 0.433 nan 8.210 nan 0.000 0.405 124 H N 0.096 119.342 119.070 0.294 0.000 2.267 124 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 124 H C -0.507 174.956 175.328 0.224 0.000 1.080 124 H CA 1.431 57.623 56.048 0.240 0.000 1.278 124 H CB -1.236 28.660 29.762 0.224 0.000 1.365 124 H HN 0.275 nan 8.280 nan 0.000 0.489 125 P HA -0.124 nan 4.420 nan 0.000 0.217 125 P C 1.575 179.131 177.300 0.426 0.000 1.150 125 P CA 0.810 64.183 63.100 0.455 0.000 0.832 125 P CB 0.119 32.070 31.700 0.417 0.000 0.787 126 V N 0.022 120.123 119.914 0.312 0.000 2.295 126 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 126 V C 2.682 178.892 176.094 0.193 0.000 1.049 126 V CA 1.826 64.280 62.300 0.257 0.000 1.024 126 V CB -0.876 31.113 31.823 0.277 0.000 0.648 126 V HN 0.060 nan 8.190 nan 0.000 0.447 127 R N -0.149 120.473 120.500 0.203 0.000 2.073 127 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 127 R C 2.312 178.651 176.300 0.065 0.000 1.134 127 R CA 1.649 57.831 56.100 0.138 0.000 0.952 127 R CB -0.438 29.974 30.300 0.186 0.000 0.850 127 R HN 0.499 nan 8.270 nan 0.000 0.433 128 A N -0.247 122.609 122.820 0.059 0.000 1.930 128 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 128 A C 1.652 179.088 177.584 -0.247 0.000 1.175 128 A CA 1.114 53.077 52.037 -0.122 0.000 0.627 128 A CB -0.355 18.527 19.000 -0.196 0.000 0.815 128 A HN 0.366 nan 8.150 nan 0.000 0.443 129 F N -1.520 118.442 119.950 0.020 0.000 2.749 129 F HA 0.180 4.707 4.527 -0.000 0.000 0.300 129 F C 1.659 177.422 175.800 -0.061 0.000 1.103 129 F CA -0.076 57.915 58.000 -0.016 0.000 1.342 129 F CB -0.007 39.000 39.000 0.012 0.000 1.098 129 F HN 0.183 nan 8.300 nan 0.000 0.586 130 L N 1.799 123.046 121.223 0.041 0.000 1.990 130 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 130 L C -0.679 176.134 176.870 -0.095 0.000 1.072 130 L CA 2.389 57.161 54.840 -0.114 0.000 0.755 130 L CB -1.705 40.200 42.059 -0.257 0.000 0.889 130 L HN -0.090 nan 8.230 nan 0.000 0.432 131 P HA -0.206 nan 4.420 nan 0.000 0.216 131 P C 1.491 178.771 177.300 -0.034 0.000 1.153 131 P CA 1.595 64.660 63.100 -0.057 0.000 0.858 131 P CB -0.085 31.581 31.700 -0.056 0.000 0.789 132 Q N -0.738 119.060 119.800 -0.003 0.000 2.050 132 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 132 Q C 2.254 178.260 176.000 0.010 0.000 0.980 132 Q CA 1.205 57.021 55.803 0.021 0.000 0.840 132 Q CB -0.782 28.012 28.738 0.092 0.000 0.898 132 Q HN 0.279 nan 8.270 nan 0.000 0.424 133 L N 0.673 121.904 121.223 0.014 0.000 2.083 133 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 133 L C 1.873 178.722 176.870 -0.035 0.000 1.083 133 L CA 1.150 55.982 54.840 -0.013 0.000 0.752 133 L CB -0.291 41.753 42.059 -0.025 0.000 0.899 133 L HN 0.245 nan 8.230 nan 0.000 0.433 134 E N -0.612 119.555 120.200 -0.055 0.000 2.489 134 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 134 E C 1.784 178.363 176.600 -0.036 0.000 1.057 134 E CA 0.761 57.127 56.400 -0.056 0.000 0.866 134 E CB 0.198 29.847 29.700 -0.084 0.000 0.916 134 E HN 0.471 nan 8.360 nan 0.000 0.500 135 S N -0.088 115.595 115.700 -0.029 0.000 2.540 135 S HA 0.190 4.660 4.470 -0.000 0.000 0.218 135 S C 0.856 175.445 174.600 -0.019 0.000 0.977 135 S CA -0.471 57.715 58.200 -0.023 0.000 0.918 135 S CB 0.425 63.611 63.200 -0.022 0.000 0.806 135 S HN -0.084 nan 8.310 nan 0.000 0.496 136 R N 1.548 122.037 120.500 -0.019 0.000 2.643 136 R HA 0.779 5.118 4.340 -0.000 0.000 0.272 136 R C -0.092 176.198 176.300 -0.016 0.000 0.995 136 R CA -0.326 55.764 56.100 -0.017 0.000 1.032 136 R CB 1.091 31.381 30.300 -0.017 0.000 1.126 136 R HN 0.326 nan 8.270 nan 0.000 0.505 137 A N 0.824 123.635 122.820 -0.015 0.000 2.302 137 A HA 0.343 4.662 4.320 -0.000 0.000 0.285 137 A C -0.345 177.229 177.584 -0.017 0.000 1.105 137 A CA -0.247 51.782 52.037 -0.014 0.000 0.816 137 A CB 0.249 19.241 19.000 -0.013 0.000 1.067 137 A HN 0.833 nan 8.150 nan 0.000 0.489 138 D N -1.109 119.282 120.400 -0.016 0.000 2.870 138 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 138 D C 0.344 176.629 176.300 -0.024 0.000 1.147 138 D CA 1.304 55.291 54.000 -0.022 0.000 0.757 138 D CB -1.811 38.973 40.800 -0.026 0.000 1.091 138 D HN 1.032 nan 8.370 nan 0.000 0.429 139 A N 0.025 122.834 122.820 -0.018 0.000 2.401 139 A HA 0.644 4.964 4.320 -0.000 0.000 0.259 139 A C 0.548 178.124 177.584 -0.012 0.000 1.103 139 A CA 0.606 52.632 52.037 -0.017 0.000 0.789 139 A CB 0.982 19.973 19.000 -0.015 0.000 1.035 139 A HN 0.627 nan 8.150 nan 0.000 0.491 140 A N 2.429 125.240 122.820 -0.015 0.000 2.520 140 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 140 A C -0.794 176.790 177.584 -0.000 0.000 1.051 140 A CA -0.421 51.610 52.037 -0.010 0.000 0.690 140 A CB 0.952 19.931 19.000 -0.036 0.000 1.281 140 A HN 0.742 nan 8.150 nan 0.000 0.402 141 I N 1.534 122.118 120.570 0.024 0.000 2.441 141 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 141 I C -0.870 175.253 176.117 0.009 0.000 0.994 141 I CA -1.049 60.271 61.300 0.034 0.000 1.144 141 I CB 2.141 40.200 38.000 0.098 0.000 1.314 141 I HN 0.328 nan 8.210 nan 0.000 0.445 142 V N 4.641 124.556 119.914 0.002 0.000 2.483 142 V HA 0.304 4.424 4.120 -0.000 0.000 0.297 142 V C -0.610 175.485 176.094 0.002 0.000 1.027 142 V CA -0.601 61.692 62.300 -0.013 0.000 0.855 142 V CB 1.623 33.440 31.823 -0.010 0.000 0.995 142 V HN 0.798 nan 8.190 nan 0.000 0.424 143 C N 4.988 124.282 119.300 -0.010 0.000 2.255 143 C HA 0.521 4.981 4.460 -0.000 0.000 0.326 143 C C 0.629 175.634 174.990 0.025 0.000 1.258 143 C CA -0.849 58.177 59.018 0.014 0.000 1.676 143 C CB 0.574 28.325 27.740 0.018 0.000 2.314 143 C HN 0.676 nan 8.230 nan 0.000 0.509 144 V N 5.464 125.397 119.914 0.032 0.000 2.673 144 V HA 0.199 4.319 4.120 -0.000 0.000 0.303 144 V C 0.404 176.527 176.094 0.047 0.000 1.046 144 V CA 0.889 63.214 62.300 0.041 0.000 1.126 144 V CB 0.389 32.233 31.823 0.035 0.000 0.934 144 V HN 0.927 nan 8.190 nan 0.000 0.487 145 N N 1.391 120.129 118.700 0.064 0.000 3.344 145 N HA 0.475 5.215 4.740 -0.000 0.000 0.296 145 N C -1.294 174.240 175.510 0.041 0.000 1.571 145 N CA -0.368 52.712 53.050 0.050 0.000 0.844 145 N CB 2.352 40.887 38.487 0.080 0.000 1.718 145 N HN 0.643 nan 8.380 nan 0.000 0.589 146 S N -0.010 115.699 115.700 0.015 0.000 2.570 146 S HA 0.392 4.861 4.470 -0.000 0.000 0.286 146 S C 0.710 175.306 174.600 -0.007 0.000 1.099 146 S CA -0.513 57.696 58.200 0.015 0.000 0.913 146 S CB 1.019 64.230 63.200 0.018 0.000 1.085 146 S HN 0.469 nan 8.310 nan 0.000 0.480 147 L N 4.418 125.642 121.223 0.002 0.000 2.261 147 L HA 0.053 4.392 4.340 -0.000 0.000 0.216 147 L C 1.826 178.685 176.870 -0.018 0.000 1.114 147 L CA 1.686 56.519 54.840 -0.011 0.000 0.777 147 L CB -0.815 41.246 42.059 0.004 0.000 0.910 147 L HN 0.849 nan 8.230 nan 0.000 0.440 148 L N -0.624 120.596 121.223 -0.005 0.000 2.137 148 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 148 L C 2.651 179.509 176.870 -0.020 0.000 1.085 148 L CA 1.169 56.007 54.840 -0.003 0.000 0.760 148 L CB -1.065 40.999 42.059 0.008 0.000 0.893 148 L HN 0.441 nan 8.230 nan 0.000 0.434 149 A N -0.100 122.693 122.820 -0.044 0.000 1.978 149 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 149 A C 2.416 179.953 177.584 -0.079 0.000 1.170 149 A CA 2.255 54.250 52.037 -0.070 0.000 0.636 149 A CB -0.380 18.547 19.000 -0.122 0.000 0.810 149 A HN 0.562 nan 8.150 nan 0.000 0.448 150 S N -3.027 112.623 115.700 -0.084 0.000 2.549 150 S HA 0.255 4.725 4.470 -0.000 0.000 0.225 150 S C 0.580 175.143 174.600 -0.061 0.000 1.039 150 S CA 0.177 58.321 58.200 -0.095 0.000 0.942 150 S CB 0.119 63.239 63.200 -0.134 0.000 0.881 150 S HN 0.516 nan 8.310 nan 0.000 0.503 151 Q N 2.360 122.140 119.800 -0.034 0.000 2.891 151 Q HA 0.385 4.725 4.340 -0.000 0.000 0.242 151 Q C -3.009 172.993 176.000 0.003 0.000 0.959 151 Q CA -2.201 53.596 55.803 -0.010 0.000 0.707 151 Q CB 1.815 30.553 28.738 -0.000 0.000 1.283 151 Q HN 0.222 nan 8.270 nan 0.000 0.480 152 P HA 0.082 nan 4.420 nan 0.000 0.272 152 P C -0.658 176.655 177.300 0.022 0.000 1.223 152 P CA 0.081 63.193 63.100 0.018 0.000 0.784 152 P CB 1.101 32.817 31.700 0.027 0.000 0.923 153 E N 2.442 122.659 120.200 0.028 0.000 2.227 153 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 153 E C -1.794 174.818 176.600 0.020 0.000 0.907 153 E CA -2.134 54.286 56.400 0.035 0.000 0.786 153 E CB 0.756 30.491 29.700 0.058 0.000 1.191 153 E HN 0.211 nan 8.360 nan 0.000 0.411 154 P HA -0.139 nan 4.420 nan 0.000 0.215 154 P C 0.295 177.472 177.300 -0.204 0.000 1.157 154 P CA 1.537 64.564 63.100 -0.121 0.000 0.874 154 P CB 0.113 31.705 31.700 -0.179 0.000 0.790 155 H N -2.160 116.924 119.070 0.023 0.000 2.567 155 H HA 0.273 4.829 4.556 -0.000 0.000 0.294 155 H C 0.703 176.025 175.328 -0.011 0.000 1.050 155 H CA 0.268 56.321 56.048 0.009 0.000 1.168 155 H CB -0.370 29.398 29.762 0.009 0.000 1.422 155 H HN 0.017 nan 8.280 nan 0.000 0.562 156 M N -0.165 119.465 119.600 0.051 0.000 3.262 156 M HA 0.090 4.570 4.480 -0.000 0.000 0.450 156 M C 0.858 177.147 176.300 -0.019 0.000 1.524 156 M CA 0.097 55.404 55.300 0.012 0.000 0.770 156 M CB 0.515 33.133 32.600 0.031 0.000 1.459 156 M HN 0.105 nan 8.290 nan 0.000 0.517 157 V N 0.987 120.887 119.914 -0.023 0.000 2.252 157 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 157 V C 2.543 178.602 176.094 -0.059 0.000 1.056 157 V CA 2.765 65.076 62.300 0.018 0.000 1.022 157 V CB -0.754 31.131 31.823 0.103 0.000 0.641 157 V HN 0.619 nan 8.190 nan 0.000 0.445 158 A N -0.958 121.657 122.820 -0.343 0.000 1.898 158 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 158 A C 2.481 179.915 177.584 -0.250 0.000 1.181 158 A CA 2.516 54.119 52.037 -0.724 0.000 0.620 158 A CB -0.975 17.360 19.000 -1.109 0.000 0.819 158 A HN 0.495 nan 8.150 nan 0.000 0.442 159 T N -0.969 113.491 114.554 -0.158 0.000 2.777 159 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 159 T C 2.117 176.811 174.700 -0.011 0.000 1.040 159 T CA 2.070 64.133 62.100 -0.062 0.000 1.141 159 T CB -0.428 68.409 68.868 -0.051 0.000 0.868 159 T HN 0.414 nan 8.240 nan 0.000 0.444 160 S N 1.090 116.791 115.700 0.002 0.000 2.374 160 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 160 S C 2.440 177.074 174.600 0.057 0.000 1.037 160 S CA 1.271 59.487 58.200 0.026 0.000 1.024 160 S CB -0.715 62.505 63.200 0.035 0.000 0.861 160 S HN 0.720 nan 8.310 nan 0.000 0.456 161 A N 1.474 124.365 122.820 0.120 0.000 1.873 161 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 161 A C 2.382 180.074 177.584 0.180 0.000 1.186 161 A CA 1.589 53.743 52.037 0.195 0.000 0.616 161 A CB -1.140 18.094 19.000 0.391 0.000 0.823 161 A HN 0.516 nan 8.150 nan 0.000 0.442 162 A N -0.190 122.738 122.820 0.181 0.000 1.933 162 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 162 A C 2.233 179.788 177.584 -0.048 0.000 1.175 162 A CA 1.454 53.584 52.037 0.155 0.000 0.628 162 A CB -0.476 18.613 19.000 0.148 0.000 0.814 162 A HN 0.538 nan 8.150 nan 0.000 0.444 163 R N -0.527 119.948 120.500 -0.042 0.000 2.096 163 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 163 R C 2.476 178.717 176.300 -0.098 0.000 1.127 163 R CA 1.182 57.229 56.100 -0.088 0.000 0.968 163 R CB -0.487 29.784 30.300 -0.049 0.000 0.861 163 R HN 0.522 nan 8.270 nan 0.000 0.440 164 A N 0.901 123.694 122.820 -0.045 0.000 1.902 164 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 164 A C 2.419 179.982 177.584 -0.034 0.000 1.181 164 A CA 1.780 53.792 52.037 -0.041 0.000 0.623 164 A CB -1.171 17.829 19.000 -0.001 0.000 0.818 164 A HN 0.463 nan 8.150 nan 0.000 0.443 165 G N -0.518 108.291 108.800 0.015 0.000 2.440 165 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 165 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 165 G C 1.509 176.312 174.900 -0.162 0.000 1.154 165 G CA 1.378 46.540 45.100 0.104 0.000 0.767 165 G HN 0.344 nan 8.290 nan 0.000 0.552 166 V N 0.702 120.348 119.914 -0.447 0.000 2.427 166 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 166 V C 2.646 178.659 176.094 -0.135 0.000 1.051 166 V CA 2.184 64.234 62.300 -0.416 0.000 1.048 166 V CB -0.384 31.190 31.823 -0.415 0.000 0.666 166 V HN 0.444 nan 8.190 nan 0.000 0.456 167 K N 0.718 121.059 120.400 -0.098 0.000 2.032 167 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 167 K C 2.215 178.820 176.600 0.008 0.000 1.048 167 K CA 1.991 58.248 56.287 -0.050 0.000 0.927 167 K CB -0.348 32.021 32.500 -0.218 0.000 0.712 167 K HN 0.492 nan 8.250 nan 0.000 0.441 168 N N 1.090 119.778 118.700 -0.020 0.000 2.166 168 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 168 N C 1.906 177.427 175.510 0.018 0.000 1.019 168 N CA 1.153 54.206 53.050 0.004 0.000 0.856 168 N CB -0.135 38.359 38.487 0.012 0.000 0.993 168 N HN 0.224 nan 8.380 nan 0.000 0.426 169 L N 1.168 122.403 121.223 0.021 0.000 2.083 169 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 169 L C 2.370 179.238 176.870 -0.003 0.000 1.083 169 L CA 1.138 55.992 54.840 0.022 0.000 0.752 169 L CB -0.756 41.323 42.059 0.034 0.000 0.899 169 L HN -0.058 nan 8.230 nan 0.000 0.433 170 V N 0.045 119.972 119.914 0.021 0.000 2.332 170 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 170 V C 2.848 178.941 176.094 -0.002 0.000 1.055 170 V CA 1.996 64.306 62.300 0.018 0.000 1.038 170 V CB -0.745 31.115 31.823 0.062 0.000 0.651 170 V HN 0.559 nan 8.190 nan 0.000 0.450 171 R N 0.823 121.342 120.500 0.032 0.000 2.083 171 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 171 R C 2.369 178.663 176.300 -0.009 0.000 1.137 171 R CA 2.368 58.478 56.100 0.018 0.000 0.951 171 R CB -1.139 29.173 30.300 0.021 0.000 0.851 171 R HN 0.476 nan 8.270 nan 0.000 0.434 172 S N 0.268 115.945 115.700 -0.037 0.000 2.356 172 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 172 S C 1.948 176.452 174.600 -0.160 0.000 1.032 172 S CA 1.739 59.904 58.200 -0.059 0.000 1.005 172 S CB -0.230 62.937 63.200 -0.055 0.000 0.867 172 S HN 0.338 nan 8.310 nan 0.000 0.449 173 M N 1.084 120.514 119.600 -0.283 0.000 2.117 173 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 173 M C 2.520 178.448 176.300 -0.620 0.000 1.065 173 M CA 1.387 56.243 55.300 -0.739 0.000 1.114 173 M CB -0.620 31.669 32.600 -0.519 0.000 1.361 173 M HN 0.402 nan 8.290 nan 0.000 0.408 174 A N 0.153 122.843 122.820 -0.217 0.000 1.883 174 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 174 A C 2.014 179.567 177.584 -0.052 0.000 1.186 174 A CA 1.655 53.643 52.037 -0.082 0.000 0.624 174 A CB -1.030 17.954 19.000 -0.026 0.000 0.822 174 A HN 0.542 nan 8.150 nan 0.000 0.444 175 F N 0.281 120.141 119.950 -0.150 0.000 2.206 175 F HA -0.048 4.478 4.527 -0.000 0.000 0.298 175 F C 2.204 177.950 175.800 -0.090 0.000 1.090 175 F CA 1.872 59.814 58.000 -0.097 0.000 1.323 175 F CB -0.062 38.890 39.000 -0.081 0.000 1.028 175 F HN 0.407 nan 8.300 nan 0.000 0.492 176 E N -0.495 119.691 120.200 -0.024 0.000 2.072 176 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 176 E C 1.879 178.535 176.600 0.093 0.000 0.982 176 E CA 1.268 57.651 56.400 -0.029 0.000 0.803 176 E CB -0.194 29.432 29.700 -0.123 0.000 0.755 176 E HN 0.381 nan 8.360 nan 0.000 0.453 177 F N 0.207 120.150 119.950 -0.012 0.000 2.710 177 F HA 0.265 4.792 4.527 -0.000 0.000 0.298 177 F C 2.090 177.854 175.800 -0.061 0.000 1.137 177 F CA 0.356 58.343 58.000 -0.022 0.000 1.444 177 F CB -0.941 38.061 39.000 0.004 0.000 1.111 177 F HN 0.068 nan 8.300 nan 0.000 0.580 178 A N 0.957 123.802 122.820 0.042 0.000 1.972 178 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 178 A C -0.045 177.508 177.584 -0.052 0.000 1.169 178 A CA 1.256 53.269 52.037 -0.040 0.000 0.635 178 A CB -1.873 17.041 19.000 -0.142 0.000 0.810 178 A HN 0.220 nan 8.150 nan 0.000 0.446 179 P HA -0.074 nan 4.420 nan 0.000 0.222 179 P C 0.885 178.178 177.300 -0.013 0.000 1.147 179 P CA 0.950 64.020 63.100 -0.049 0.000 0.790 179 P CB 0.143 31.812 31.700 -0.051 0.000 0.780 180 K N -1.321 119.085 120.400 0.011 0.000 2.437 180 K HA 0.305 4.625 4.320 -0.000 0.000 0.205 180 K C 1.094 177.696 176.600 0.004 0.000 1.026 180 K CA 0.362 56.651 56.287 0.005 0.000 1.153 180 K CB -0.284 32.215 32.500 -0.001 0.000 0.863 180 K HN 0.146 nan 8.250 nan 0.000 0.502 181 G N 0.910 109.716 108.800 0.009 0.000 2.148 181 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.254 181 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.254 181 G C 0.082 174.992 174.900 0.016 0.000 0.981 181 G CA 0.259 45.363 45.100 0.007 0.000 0.670 181 G HN 0.128 nan 8.290 nan 0.000 0.528 182 V N 1.754 121.695 119.914 0.045 0.000 2.348 182 V HA 0.429 4.549 4.120 -0.000 0.000 0.270 182 V C 1.060 177.208 176.094 0.091 0.000 1.037 182 V CA -0.662 61.677 62.300 0.065 0.000 0.872 182 V CB 0.992 32.861 31.823 0.077 0.000 1.002 182 V HN 0.396 nan 8.190 nan 0.000 0.464 183 R N 3.236 123.761 120.500 0.042 0.000 2.539 183 R HA 0.655 4.995 4.340 -0.000 0.000 0.275 183 R C -1.013 175.311 176.300 0.041 0.000 1.077 183 R CA -0.445 55.668 56.100 0.021 0.000 1.097 183 R CB 1.375 31.663 30.300 -0.020 0.000 1.018 183 R HN 0.521 nan 8.270 nan 0.000 0.483 184 V N 3.082 123.007 119.914 0.019 0.000 2.525 184 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 184 V C -0.458 175.599 176.094 -0.061 0.000 1.034 184 V CA -0.899 61.406 62.300 0.009 0.000 0.863 184 V CB 1.628 33.472 31.823 0.034 0.000 0.999 184 V HN 0.841 nan 8.190 nan 0.000 0.423 185 N N 2.043 120.684 118.700 -0.099 0.000 2.853 185 N HA 0.772 5.512 4.740 -0.000 0.000 0.258 185 N C -0.392 174.944 175.510 -0.290 0.000 1.444 185 N CA -0.425 52.498 53.050 -0.211 0.000 0.837 185 N CB 2.996 41.400 38.487 -0.138 0.000 1.489 185 N HN 0.818 nan 8.380 nan 0.000 0.529 186 G N -0.332 108.135 108.800 -0.555 0.000 2.766 186 G HA2 0.734 4.694 3.960 -0.000 0.000 0.288 186 G HA3 0.734 4.694 3.960 -0.000 0.000 0.288 186 G C -1.008 173.833 174.900 -0.098 0.000 1.408 186 G CA -0.680 44.218 45.100 -0.337 0.000 0.852 186 G HN 0.585 nan 8.290 nan 0.000 0.487 187 I N -2.564 118.060 120.570 0.090 0.000 2.957 187 I HA 0.786 4.956 4.170 -0.000 0.000 0.310 187 I C -1.295 174.926 176.117 0.173 0.000 1.063 187 I CA -1.441 59.938 61.300 0.132 0.000 1.033 187 I CB 2.399 40.445 38.000 0.077 0.000 1.230 187 I HN 0.272 nan 8.210 nan 0.000 0.447 188 L N 5.379 126.674 121.223 0.120 0.000 2.366 188 L HA 0.494 4.833 4.340 -0.000 0.000 0.266 188 L C 0.014 176.913 176.870 0.048 0.000 1.010 188 L CA -0.646 54.235 54.840 0.068 0.000 0.879 188 L CB 1.250 43.329 42.059 0.032 0.000 1.228 188 L HN 0.578 nan 8.230 nan 0.000 0.439 189 I N -1.021 119.577 120.570 0.048 0.000 2.779 189 I HA 0.591 4.761 4.170 -0.000 0.000 0.285 189 I C 0.836 176.977 176.117 0.040 0.000 1.134 189 I CA -0.113 61.214 61.300 0.045 0.000 1.398 189 I CB 0.928 38.960 38.000 0.053 0.000 1.404 189 I HN 0.487 nan 8.210 nan 0.000 0.587 190 G N 5.034 113.855 108.800 0.035 0.000 2.975 190 G HA2 0.420 4.380 3.960 -0.000 0.000 0.159 190 G HA3 0.420 4.380 3.960 -0.000 0.000 0.159 190 G C -0.352 174.581 174.900 0.055 0.000 1.525 190 G CA -0.809 44.310 45.100 0.031 0.000 1.075 190 G HN 0.488 nan 8.290 nan 0.000 0.574 191 L N 0.762 122.005 121.223 0.033 0.000 2.325 191 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 191 L C -0.049 176.838 176.870 0.028 0.000 1.089 191 L CA 0.178 55.052 54.840 0.056 0.000 0.836 191 L CB 1.138 43.161 42.059 -0.060 0.000 1.184 191 L HN -0.002 nan 8.230 nan 0.000 0.444 192 V N 2.842 122.845 119.914 0.149 0.000 2.513 192 V HA 0.274 4.394 4.120 -0.000 0.000 0.299 192 V C 0.276 176.523 176.094 0.255 0.000 1.035 192 V CA -1.102 61.282 62.300 0.140 0.000 0.889 192 V CB 1.802 33.705 31.823 0.134 0.000 0.988 192 V HN 0.632 nan 8.190 nan 0.000 0.440 193 E N 2.752 123.078 120.200 0.210 0.000 2.606 193 E HA 0.211 4.561 4.350 -0.000 0.000 0.248 193 E C 0.066 176.887 176.600 0.368 0.000 1.005 193 E CA 0.172 56.790 56.400 0.363 0.000 0.946 193 E CB 0.432 30.339 29.700 0.346 0.000 0.928 193 E HN 0.825 nan 8.360 nan 0.000 0.494 194 S N 1.027 117.035 115.700 0.513 0.000 2.632 194 S HA 0.485 4.955 4.470 -0.000 0.000 0.289 194 S C 1.102 175.840 174.600 0.231 0.000 1.115 194 S CA -0.550 57.822 58.200 0.287 0.000 0.889 194 S CB 1.688 65.019 63.200 0.218 0.000 1.116 194 S HN 0.460 nan 8.310 nan 0.000 0.486 195 G N 0.221 109.081 108.800 0.099 0.000 2.479 195 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 195 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 195 G C 1.027 175.970 174.900 0.071 0.000 1.115 195 G CA 0.761 45.895 45.100 0.056 0.000 0.757 195 G HN 0.779 nan 8.290 nan 0.000 0.560 196 Q N -1.103 118.715 119.800 0.029 0.000 2.172 196 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 196 Q C 2.224 178.212 176.000 -0.019 0.000 0.964 196 Q CA 0.925 56.682 55.803 -0.077 0.000 0.855 196 Q CB -0.115 28.478 28.738 -0.241 0.000 0.918 196 Q HN 0.789 nan 8.270 nan 0.000 0.444 197 W N 0.567 122.016 121.300 0.247 0.000 2.453 197 W HA -0.011 4.649 4.660 -0.000 0.000 0.289 197 W C 2.280 179.129 176.519 0.550 0.000 1.215 197 W CA -0.249 57.343 57.345 0.411 0.000 1.297 197 W CB 0.172 29.913 29.460 0.469 0.000 1.113 197 W HN -0.023 nan 8.180 nan 0.000 0.551 198 R N 0.588 121.464 120.500 0.627 0.000 2.103 198 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 198 R C 1.964 178.446 176.300 0.303 0.000 1.142 198 R CA 1.453 57.770 56.100 0.362 0.000 0.960 198 R CB -1.060 29.233 30.300 -0.011 0.000 0.858 198 R HN 0.293 nan 8.270 nan 0.000 0.439 199 R N 0.839 121.457 120.500 0.197 0.000 2.094 199 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 199 R C 2.359 178.718 176.300 0.097 0.000 1.137 199 R CA 1.882 58.044 56.100 0.103 0.000 0.943 199 R CB -0.061 30.269 30.300 0.050 0.000 0.850 199 R HN 0.193 nan 8.270 nan 0.000 0.433 200 R N -0.864 119.744 120.500 0.180 0.000 2.092 200 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 200 R C 2.243 178.446 176.300 -0.162 0.000 1.119 200 R CA 1.420 57.610 56.100 0.151 0.000 0.970 200 R CB -0.474 30.093 30.300 0.445 0.000 0.864 200 R HN 0.263 nan 8.270 nan 0.000 0.440 201 F N 2.562 122.227 119.950 -0.475 0.000 2.102 201 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 201 F C 2.314 177.822 175.800 -0.487 0.000 1.105 201 F CA 1.875 59.262 58.000 -1.022 0.000 1.239 201 F CB -0.270 38.526 39.000 -0.341 0.000 0.991 201 F HN -0.090 nan 8.300 nan 0.000 0.474 202 E N 0.990 121.033 120.200 -0.261 0.000 2.171 202 E HA -0.185 4.164 4.350 -0.000 0.000 0.197 202 E C 1.143 177.546 176.600 -0.327 0.000 0.997 202 E CA 1.485 57.715 56.400 -0.283 0.000 0.810 202 E CB -0.417 29.248 29.700 -0.057 0.000 0.738 202 E HN 0.383 nan 8.360 nan 0.000 0.467 203 A N 0.982 123.638 122.820 -0.274 0.000 2.793 203 A HA 0.215 4.535 4.320 -0.000 0.000 0.301 203 A C -0.155 177.311 177.584 -0.196 0.000 1.172 203 A CA -0.474 51.450 52.037 -0.190 0.000 0.973 203 A CB -0.412 18.532 19.000 -0.092 0.000 1.164 203 A HN 0.234 nan 8.150 nan 0.000 0.542 204 R N 0.974 121.263 120.500 -0.351 0.000 2.590 204 R HA 0.307 4.647 4.340 -0.000 0.000 0.274 204 R C -0.769 175.466 176.300 -0.108 0.000 1.061 204 R CA -0.144 55.814 56.100 -0.237 0.000 1.081 204 R CB 0.555 30.570 30.300 -0.476 0.000 0.984 204 R HN 0.279 nan 8.270 nan 0.000 0.448 205 E N 2.684 122.886 120.200 0.003 0.000 2.149 205 E HA 0.171 4.521 4.350 -0.000 0.000 0.255 205 E C -1.246 175.372 176.600 0.030 0.000 0.888 205 E CA -0.854 55.550 56.400 0.006 0.000 0.742 205 E CB 1.384 31.095 29.700 0.019 0.000 1.164 205 E HN 0.719 nan 8.360 nan 0.000 0.422 206 E N 2.897 123.103 120.200 0.011 0.000 3.846 206 E HA 0.261 4.611 4.350 -0.000 0.000 0.216 206 E C -0.373 176.212 176.600 -0.026 0.000 1.092 206 E CA -0.355 56.030 56.400 -0.025 0.000 1.370 206 E CB 0.608 30.293 29.700 -0.024 0.000 1.227 206 E HN 0.350 nan 8.360 nan 0.000 0.442 207 R N 1.463 121.961 120.500 -0.004 0.000 2.863 207 R HA 0.076 4.416 4.340 -0.000 0.000 0.273 207 R C 1.010 177.314 176.300 0.007 0.000 1.057 207 R CA 0.171 56.291 56.100 0.034 0.000 1.191 207 R CB 0.465 30.842 30.300 0.128 0.000 1.104 207 R HN 0.252 nan 8.270 nan 0.000 0.519 208 E N 1.012 121.241 120.200 0.047 0.000 2.538 208 E HA 0.064 4.414 4.350 -0.000 0.000 0.207 208 E C -0.372 176.285 176.600 0.095 0.000 1.002 208 E CA -0.042 56.386 56.400 0.048 0.000 0.952 208 E CB 0.162 29.886 29.700 0.041 0.000 1.031 208 E HN 0.210 nan 8.360 nan 0.000 0.476 209 L N 3.664 124.976 121.223 0.147 0.000 2.397 209 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 209 L C 0.730 177.801 176.870 0.334 0.000 1.148 209 L CA -0.200 54.773 54.840 0.221 0.000 0.825 209 L CB 0.356 42.586 42.059 0.285 0.000 1.117 209 L HN 0.031 nan 8.230 nan 0.000 0.456 210 D N 1.427 122.017 120.400 0.317 0.000 2.398 210 D HA -0.113 4.527 4.640 -0.000 0.000 0.264 210 D C 1.103 177.648 176.300 0.409 0.000 1.263 210 D CA -0.399 53.858 54.000 0.427 0.000 1.037 210 D CB 0.136 41.085 40.800 0.248 0.000 1.101 210 D HN 0.636 nan 8.370 nan 0.000 0.551 211 W N 0.322 121.473 121.300 -0.248 0.000 2.318 211 W HA -0.255 4.405 4.660 -0.000 0.000 0.313 211 W C 1.730 178.112 176.519 -0.229 0.000 1.221 211 W CA 2.320 59.143 57.345 -0.871 0.000 1.266 211 W CB -0.448 28.538 29.460 -0.791 0.000 1.150 211 W HN 0.480 nan 8.180 nan 0.000 0.496 212 A N 0.533 123.307 122.820 -0.078 0.000 2.015 212 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 212 A C 1.866 179.376 177.584 -0.123 0.000 1.163 212 A CA 1.837 53.796 52.037 -0.129 0.000 0.646 212 A CB -0.718 18.294 19.000 0.019 0.000 0.806 212 A HN 0.561 nan 8.150 nan 0.000 0.448 213 Q N -2.310 117.484 119.800 -0.010 0.000 2.123 213 Q HA -0.109 4.231 4.340 -0.000 0.000 0.196 213 Q C 1.835 177.852 176.000 0.028 0.000 0.958 213 Q CA 1.375 57.191 55.803 0.022 0.000 0.841 213 Q CB -0.249 28.544 28.738 0.092 0.000 0.915 213 Q HN 0.863 nan 8.270 nan 0.000 0.455 214 W N 0.946 122.194 121.300 -0.086 0.000 2.381 214 W HA -0.120 4.539 4.660 -0.000 0.000 0.301 214 W C 1.945 178.318 176.519 -0.244 0.000 1.205 214 W CA 1.621 58.931 57.345 -0.058 0.000 1.285 214 W CB -0.221 29.364 29.460 0.209 0.000 1.133 214 W HN -0.055 nan 8.180 nan 0.000 0.521 215 T N 0.407 114.761 114.554 -0.334 0.000 2.881 215 T HA -0.154 4.195 4.350 -0.000 0.000 0.270 215 T C 1.842 176.233 174.700 -0.516 0.000 1.068 215 T CA 1.637 63.348 62.100 -0.649 0.000 1.131 215 T CB -0.564 67.736 68.868 -0.947 0.000 0.871 215 T HN 0.246 nan 8.240 nan 0.000 0.479 216 A N 0.750 123.355 122.820 -0.357 0.000 1.929 216 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 216 A C 2.195 179.616 177.584 -0.272 0.000 1.176 216 A CA 1.505 53.384 52.037 -0.264 0.000 0.628 216 A CB -0.531 18.368 19.000 -0.168 0.000 0.816 216 A HN 0.524 nan 8.150 nan 0.000 0.444 217 Q N -0.783 118.837 119.800 -0.301 0.000 2.123 217 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 217 Q C 2.001 177.777 176.000 -0.374 0.000 0.966 217 Q CA 0.890 56.523 55.803 -0.284 0.000 0.845 217 Q CB -0.140 28.451 28.738 -0.244 0.000 0.907 217 Q HN 0.553 nan 8.270 nan 0.000 0.439 218 L N 0.587 121.461 121.223 -0.582 0.000 2.042 218 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 218 L C 2.118 178.730 176.870 -0.430 0.000 1.076 218 L CA 2.299 56.770 54.840 -0.615 0.000 0.749 218 L CB -1.249 40.242 42.059 -0.948 0.000 0.893 218 L HN 0.347 nan 8.230 nan 0.000 0.432 219 A N -0.082 122.499 122.820 -0.399 0.000 1.930 219 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 219 A C 2.269 179.729 177.584 -0.207 0.000 1.175 219 A CA 1.199 53.059 52.037 -0.296 0.000 0.627 219 A CB -0.413 18.425 19.000 -0.270 0.000 0.815 219 A HN 0.493 nan 8.150 nan 0.000 0.443 220 R N -0.358 120.025 120.500 -0.195 0.000 2.066 220 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 220 R C 2.108 178.332 176.300 -0.126 0.000 1.131 220 R CA 1.266 57.282 56.100 -0.140 0.000 0.955 220 R CB -0.496 29.727 30.300 -0.127 0.000 0.851 220 R HN 0.588 nan 8.270 nan 0.000 0.432 221 N N 0.915 119.524 118.700 -0.152 0.000 2.289 221 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 221 N C 0.792 176.243 175.510 -0.099 0.000 1.016 221 N CA 0.989 53.966 53.050 -0.122 0.000 0.872 221 N CB 0.237 38.637 38.487 -0.145 0.000 0.973 221 N HN 0.050 nan 8.380 nan 0.000 0.433 222 K N 1.090 121.417 120.400 -0.122 0.000 2.404 222 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 222 K C 0.025 176.582 176.600 -0.071 0.000 1.023 222 K CA 0.012 56.247 56.287 -0.086 0.000 1.094 222 K CB 0.114 32.550 32.500 -0.107 0.000 0.841 222 K HN 0.220 nan 8.250 nan 0.000 0.523 223 Q N 0.420 120.172 119.800 -0.079 0.000 2.468 223 Q HA -0.173 4.167 4.340 -0.000 0.000 0.289 223 Q C -0.702 175.261 176.000 -0.062 0.000 1.299 223 Q CA 0.340 56.105 55.803 -0.063 0.000 0.838 223 Q CB -1.753 26.960 28.738 -0.042 0.000 1.195 223 Q HN 0.362 nan 8.270 nan 0.000 0.456 224 I N 0.411 120.932 120.570 -0.083 0.000 2.363 224 I HA 0.044 4.214 4.170 -0.000 0.000 0.292 224 I C -1.209 174.865 176.117 -0.072 0.000 1.075 224 I CA -2.016 59.238 61.300 -0.078 0.000 1.333 224 I CB 0.606 38.544 38.000 -0.104 0.000 1.415 224 I HN -0.003 nan 8.210 nan 0.000 0.502 225 P HA -0.195 nan 4.420 nan 0.000 0.215 225 P C 1.578 178.845 177.300 -0.055 0.000 1.157 225 P CA 1.037 64.107 63.100 -0.049 0.000 0.874 225 P CB 0.176 31.854 31.700 -0.037 0.000 0.790 226 L N -1.714 119.476 121.223 -0.056 0.000 2.549 226 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 226 L C 1.594 178.421 176.870 -0.073 0.000 1.162 226 L CA 1.637 56.443 54.840 -0.057 0.000 0.834 226 L CB -1.830 40.199 42.059 -0.051 0.000 0.947 226 L HN 0.190 nan 8.230 nan 0.000 0.452 227 G N 0.317 109.063 108.800 -0.091 0.000 2.198 227 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 227 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 227 G C 0.445 175.259 174.900 -0.143 0.000 1.025 227 G CA 0.692 45.724 45.100 -0.113 0.000 0.769 227 G HN 0.605 nan 8.290 nan 0.000 0.507 228 R N -2.038 118.370 120.500 -0.154 0.000 2.741 228 R HA 0.706 5.046 4.340 -0.000 0.000 0.274 228 R C -0.646 175.533 176.300 -0.201 0.000 1.029 228 R CA -1.312 54.673 56.100 -0.192 0.000 0.880 228 R CB 0.608 30.822 30.300 -0.144 0.000 1.264 228 R HN 0.150 nan 8.270 nan 0.000 0.465 229 L N 0.795 121.874 121.223 -0.241 0.000 2.453 229 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 229 L C 0.932 177.745 176.870 -0.094 0.000 1.179 229 L CA -0.206 54.503 54.840 -0.219 0.000 0.813 229 L CB 0.924 42.809 42.059 -0.290 0.000 1.110 229 L HN 0.891 nan 8.230 nan 0.000 0.466 230 G N 1.290 110.058 108.800 -0.053 0.000 2.415 230 G HA2 0.305 4.265 3.960 -0.000 0.000 0.269 230 G HA3 0.305 4.265 3.960 -0.000 0.000 0.269 230 G C -0.622 174.301 174.900 0.039 0.000 1.209 230 G CA -0.530 44.568 45.100 -0.003 0.000 0.835 230 G HN 0.539 nan 8.290 nan 0.000 0.534 231 K N 2.854 123.280 120.400 0.044 0.000 2.130 231 K HA 0.244 4.564 4.320 -0.000 0.000 0.268 231 K C -1.659 174.972 176.600 0.053 0.000 0.983 231 K CA -1.687 54.638 56.287 0.063 0.000 0.893 231 K CB 2.317 34.850 32.500 0.056 0.000 1.066 231 K HN 0.113 nan 8.250 nan 0.000 0.450 232 P HA -0.222 nan 4.420 nan 0.000 0.217 232 P C 1.113 178.432 177.300 0.031 0.000 1.151 232 P CA 0.984 64.110 63.100 0.043 0.000 0.849 232 P CB 0.135 31.856 31.700 0.035 0.000 0.787 233 I N -0.148 120.440 120.570 0.029 0.000 2.394 233 I HA -0.205 3.964 4.170 -0.000 0.000 0.251 233 I C 1.811 177.944 176.117 0.026 0.000 1.136 233 I CA 1.594 62.910 61.300 0.026 0.000 1.425 233 I CB -0.655 37.361 38.000 0.026 0.000 1.079 233 I HN -0.054 nan 8.210 nan 0.000 0.425 234 E N 0.443 120.659 120.200 0.026 0.000 2.072 234 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 234 E C 2.303 178.917 176.600 0.024 0.000 0.982 234 E CA 1.129 57.541 56.400 0.020 0.000 0.803 234 E CB -0.409 29.300 29.700 0.015 0.000 0.755 234 E HN 0.581 nan 8.360 nan 0.000 0.453 235 A N 1.761 124.598 122.820 0.030 0.000 1.883 235 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 235 A C 2.436 180.041 177.584 0.035 0.000 1.186 235 A CA 1.934 53.992 52.037 0.034 0.000 0.624 235 A CB -0.808 18.215 19.000 0.038 0.000 0.822 235 A HN 0.301 nan 8.150 nan 0.000 0.444 236 A N -0.582 122.255 122.820 0.029 0.000 1.933 236 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 236 A C 2.218 179.824 177.584 0.037 0.000 1.175 236 A CA 1.579 53.631 52.037 0.026 0.000 0.628 236 A CB -0.436 18.573 19.000 0.015 0.000 0.814 236 A HN 0.548 nan 8.150 nan 0.000 0.444 237 R N -0.555 119.968 120.500 0.039 0.000 2.096 237 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 237 R C 2.422 178.771 176.300 0.082 0.000 1.127 237 R CA 1.219 57.350 56.100 0.052 0.000 0.968 237 R CB -0.392 29.929 30.300 0.035 0.000 0.861 237 R HN 0.527 nan 8.270 nan 0.000 0.440 238 A N 0.876 123.737 122.820 0.069 0.000 1.898 238 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 238 A C 2.103 179.769 177.584 0.137 0.000 1.181 238 A CA 1.090 53.187 52.037 0.100 0.000 0.620 238 A CB -0.407 18.630 19.000 0.061 0.000 0.819 238 A HN 0.179 nan 8.150 nan 0.000 0.442 239 I N -0.859 119.761 120.570 0.083 0.000 2.208 239 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 239 I C 2.369 178.522 176.117 0.059 0.000 1.097 239 I CA 1.053 62.388 61.300 0.059 0.000 1.363 239 I CB -0.282 37.738 38.000 0.033 0.000 1.051 239 I HN 0.255 nan 8.210 nan 0.000 0.413 240 L N -0.222 121.042 121.223 0.070 0.000 2.017 240 L HA -0.245 4.094 4.340 -0.000 0.000 0.208 240 L C 2.311 179.230 176.870 0.082 0.000 1.073 240 L CA 1.835 56.710 54.840 0.058 0.000 0.745 240 L CB -0.812 41.283 42.059 0.059 0.000 0.894 240 L HN 0.170 nan 8.230 nan 0.000 0.432 241 F N -0.445 119.504 119.950 -0.002 0.000 2.095 241 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 241 F C 2.151 177.951 175.800 0.000 0.000 1.104 241 F CA 1.730 59.731 58.000 0.002 0.000 1.232 241 F CB -0.271 38.732 39.000 0.006 0.000 0.987 241 F HN -0.034 nan 8.300 nan 0.000 0.475 242 L N -0.469 120.762 121.223 0.014 0.000 2.156 242 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 242 L C 2.665 179.468 176.870 -0.113 0.000 1.095 242 L CA 0.912 55.704 54.840 -0.080 0.000 0.770 242 L CB -0.975 41.103 42.059 0.032 0.000 0.914 242 L HN 0.243 nan 8.230 nan 0.000 0.439 243 A N -0.426 122.353 122.820 -0.070 0.000 2.014 243 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 243 A C 1.518 179.048 177.584 -0.090 0.000 1.163 243 A CA 0.987 52.986 52.037 -0.064 0.000 0.652 243 A CB -0.320 18.658 19.000 -0.037 0.000 0.808 243 A HN 0.454 nan 8.150 nan 0.000 0.449 244 S N -1.325 114.297 115.700 -0.130 0.000 2.693 244 S HA 0.471 4.940 4.470 -0.000 0.000 0.276 244 S C -2.044 172.456 174.600 -0.167 0.000 1.192 244 S CA -1.138 56.987 58.200 -0.124 0.000 0.994 244 S CB 1.079 64.220 63.200 -0.099 0.000 1.012 244 S HN -0.000 nan 8.310 nan 0.000 0.550 245 P HA 0.063 nan 4.420 nan 0.000 0.228 245 P C 1.129 178.348 177.300 -0.135 0.000 1.151 245 P CA 0.659 63.698 63.100 -0.102 0.000 0.770 245 P CB -0.130 31.536 31.700 -0.057 0.000 0.786 246 L N -0.744 120.364 121.223 -0.191 0.000 2.265 246 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 246 L C 1.471 178.107 176.870 -0.390 0.000 1.117 246 L CA 1.583 56.303 54.840 -0.200 0.000 0.782 246 L CB -0.730 41.262 42.059 -0.112 0.000 0.914 246 L HN 0.118 nan 8.230 nan 0.000 0.441 247 S N -1.455 113.898 115.700 -0.578 0.000 2.526 247 S HA 0.372 4.842 4.470 -0.000 0.000 0.245 247 S C 1.234 175.727 174.600 -0.178 0.000 1.103 247 S CA -0.002 57.886 58.200 -0.520 0.000 1.095 247 S CB 0.790 63.483 63.200 -0.845 0.000 0.826 247 S HN 0.178 nan 8.310 nan 0.000 0.468 248 A N 0.493 123.263 122.820 -0.082 0.000 2.172 248 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 248 A C 1.220 178.873 177.584 0.114 0.000 1.154 248 A CA 0.767 52.804 52.037 -0.001 0.000 0.701 248 A CB -0.615 18.391 19.000 0.009 0.000 0.789 248 A HN 0.717 nan 8.150 nan 0.000 0.465 249 Y N 0.012 120.290 120.300 -0.037 0.000 2.636 249 Y HA 0.253 4.803 4.550 -0.000 0.000 0.260 249 Y C -0.039 175.863 175.900 0.003 0.000 1.177 249 Y CA -0.299 57.795 58.100 -0.009 0.000 1.209 249 Y CB 0.283 38.747 38.460 0.006 0.000 1.166 249 Y HN 0.070 nan 8.280 nan 0.000 0.531 250 T N 0.444 114.997 114.554 -0.002 0.000 2.821 250 T HA 0.397 4.747 4.350 -0.000 0.000 0.307 250 T C -0.407 174.256 174.700 -0.063 0.000 1.034 250 T CA -0.175 61.908 62.100 -0.028 0.000 0.953 250 T CB 1.129 70.015 68.868 0.031 0.000 0.968 250 T HN 0.095 nan 8.240 nan 0.000 0.462 251 T N 1.396 115.899 114.554 -0.086 0.000 2.883 251 T HA 0.582 4.932 4.350 -0.000 0.000 0.301 251 T C 0.712 175.383 174.700 -0.049 0.000 1.158 251 T CA 0.521 62.580 62.100 -0.068 0.000 1.007 251 T CB 1.106 69.930 68.868 -0.073 0.000 1.186 251 T HN 0.921 nan 8.240 nan 0.000 0.499 252 G N 2.189 110.964 108.800 -0.041 0.000 2.273 252 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.280 252 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.280 252 G C 0.102 175.005 174.900 0.005 0.000 1.047 252 G CA 0.884 45.974 45.100 -0.016 0.000 0.869 252 G HN 1.504 nan 8.290 nan 0.000 0.502 253 S N -1.608 114.066 115.700 -0.043 0.000 2.720 253 S HA 0.857 5.327 4.470 -0.000 0.000 0.287 253 S C -0.842 173.686 174.600 -0.120 0.000 1.168 253 S CA -0.764 57.451 58.200 0.025 0.000 0.832 253 S CB 2.192 65.412 63.200 0.034 0.000 1.166 253 S HN 0.555 nan 8.310 nan 0.000 0.493 254 H N -0.861 118.223 119.070 0.024 0.000 2.768 254 H HA 0.647 5.203 4.556 -0.000 0.000 0.371 254 H C -1.046 174.305 175.328 0.038 0.000 1.151 254 H CA -0.457 55.607 56.048 0.027 0.000 1.165 254 H CB 1.454 31.222 29.762 0.010 0.000 1.722 254 H HN 0.607 nan 8.280 nan 0.000 0.543 255 I N 1.592 122.244 120.570 0.136 0.000 2.377 255 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 255 I C -0.258 175.911 176.117 0.087 0.000 0.987 255 I CA -0.672 60.686 61.300 0.096 0.000 1.185 255 I CB 1.245 39.292 38.000 0.079 0.000 1.341 255 I HN 0.555 nan 8.210 nan 0.000 0.455 256 D N 6.430 126.866 120.400 0.059 0.000 2.325 256 D HA 0.151 4.791 4.640 -0.000 0.000 0.251 256 D C -0.307 176.009 176.300 0.027 0.000 1.196 256 D CA 0.008 54.034 54.000 0.043 0.000 0.866 256 D CB 1.320 42.138 40.800 0.030 0.000 1.101 256 D HN 0.160 nan 8.370 nan 0.000 0.476 257 V N 3.757 123.689 119.914 0.029 0.000 2.759 257 V HA 0.066 4.186 4.120 -0.000 0.000 0.342 257 V C 1.206 177.309 176.094 0.015 0.000 1.228 257 V CA -0.054 62.258 62.300 0.020 0.000 1.302 257 V CB 0.075 31.914 31.823 0.028 0.000 1.496 257 V HN 0.629 nan 8.190 nan 0.000 0.628 258 S N -0.627 115.077 115.700 0.008 0.000 2.559 258 S HA 0.351 4.820 4.470 -0.000 0.000 0.226 258 S C 1.527 176.119 174.600 -0.013 0.000 1.000 258 S CA 0.462 58.663 58.200 0.003 0.000 0.948 258 S CB 0.757 63.961 63.200 0.007 0.000 0.870 258 S HN 1.303 nan 8.310 nan 0.000 0.497 259 G N 0.929 109.719 108.800 -0.017 0.000 2.160 259 G HA2 0.103 4.063 3.960 -0.000 0.000 0.251 259 G HA3 0.103 4.063 3.960 -0.000 0.000 0.251 259 G C 1.013 175.896 174.900 -0.029 0.000 1.008 259 G CA 0.235 45.318 45.100 -0.029 0.000 0.724 259 G HN 1.907 nan 8.290 nan 0.000 0.514 260 G N -1.577 107.212 108.800 -0.018 0.000 2.131 260 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 260 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 260 G C 1.078 175.970 174.900 -0.013 0.000 0.990 260 G CA 0.721 45.811 45.100 -0.016 0.000 0.671 260 G HN 1.180 nan 8.290 nan 0.000 0.521 261 L N 0.654 121.871 121.223 -0.010 0.000 2.291 261 L HA 0.140 4.480 4.340 -0.000 0.000 0.214 261 L C 1.977 178.851 176.870 0.006 0.000 1.120 261 L CA 1.125 55.962 54.840 -0.006 0.000 0.799 261 L CB -0.038 42.018 42.059 -0.005 0.000 0.925 261 L HN 0.385 nan 8.230 nan 0.000 0.446 262 S N 0.092 115.799 115.700 0.013 0.000 2.465 262 S HA 0.071 4.541 4.470 -0.000 0.000 0.280 262 S C 1.301 175.924 174.600 0.038 0.000 1.232 262 S CA -0.584 57.634 58.200 0.030 0.000 1.066 262 S CB 0.399 63.620 63.200 0.036 0.000 0.929 262 S HN 0.163 nan 8.310 nan 0.000 0.494 263 R N 2.630 123.158 120.500 0.048 0.000 2.240 263 R HA 0.046 4.386 4.340 -0.000 0.000 0.203 263 R C 0.790 177.120 176.300 0.049 0.000 1.011 263 R CA 0.293 56.416 56.100 0.037 0.000 1.007 263 R CB -0.558 29.760 30.300 0.030 0.000 0.911 263 R HN 0.734 nan 8.270 nan 0.000 0.468 264 H N 0.728 119.793 119.070 -0.009 0.000 2.764 264 H HA 0.280 4.836 4.556 -0.000 0.000 0.341 264 H C -0.324 175.000 175.328 -0.007 0.000 1.072 264 H CA -0.014 56.029 56.048 -0.008 0.000 1.444 264 H CB 1.054 30.811 29.762 -0.010 0.000 1.458 264 H HN 0.087 nan 8.280 nan 0.000 0.572 265 A N 0.000 122.611 122.820 -0.348 0.000 2.254 265 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 265 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 265 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486