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 2i7h_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXTTYTSIAN VIKERRSVRT FTDKAVEKDL LIELLNDATW APNHKHREPW DATA SEQUENCE NCKLYIGEGR KKLVDAVLNS FTEEERAKRG KILSDRFLST PAQIVVYXNE DATA SEQUENCE DPRQIQRDED YAATCAFXQN FQLLAWERGL GCVWKSGGLN YNPLFIEGIG DATA SEQUENCE LTRGQRIVGI LHIGYFDKAP EGKARTPITE KXEIIEG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.011 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 T N 1.773 116.225 114.554 -0.170 0.000 2.902 3 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 3 T C -0.913 173.617 174.700 -0.284 0.000 1.009 3 T CA -0.624 61.425 62.100 -0.086 0.000 1.051 3 T CB 0.998 69.841 68.868 -0.043 0.000 0.999 3 T HN 0.608 nan 8.240 nan 0.000 0.474 4 Y N 0.711 121.013 120.300 0.003 0.000 2.747 4 Y HA 0.333 4.883 4.550 -0.000 0.000 0.362 4 Y C 0.630 176.535 175.900 0.009 0.000 1.026 4 Y CA -0.927 57.175 58.100 0.003 0.000 1.135 4 Y CB 0.364 38.825 38.460 0.001 0.000 1.175 4 Y HN 0.689 nan 8.280 nan 0.000 0.643 5 T N 0.700 115.299 114.554 0.074 0.000 2.794 5 T HA 0.069 4.419 4.350 -0.000 0.000 0.296 5 T C 0.469 175.207 174.700 0.063 0.000 0.949 5 T CA -0.261 61.879 62.100 0.066 0.000 1.101 5 T CB 0.870 69.765 68.868 0.046 0.000 0.905 5 T HN 0.487 nan 8.240 nan 0.000 0.516 6 S N 2.832 118.570 115.700 0.064 0.000 2.546 6 S HA 0.055 4.525 4.470 -0.000 0.000 0.290 6 S C 1.480 176.105 174.600 0.042 0.000 1.290 6 S CA -0.623 57.606 58.200 0.050 0.000 1.069 6 S CB -0.241 62.984 63.200 0.043 0.000 0.846 6 S HN 0.708 nan 8.310 nan 0.000 0.495 7 I N 5.304 125.895 120.570 0.034 0.000 2.567 7 I HA -0.135 4.035 4.170 -0.000 0.000 0.257 7 I C 2.189 178.319 176.117 0.022 0.000 1.184 7 I CA 1.468 62.785 61.300 0.029 0.000 1.451 7 I CB -0.481 37.532 38.000 0.021 0.000 1.089 7 I HN 0.875 nan 8.210 nan 0.000 0.441 8 A N 0.725 123.558 122.820 0.020 0.000 1.948 8 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 8 A C 2.009 179.599 177.584 0.010 0.000 1.177 8 A CA 2.434 54.478 52.037 0.011 0.000 0.636 8 A CB -0.996 18.012 19.000 0.014 0.000 0.815 8 A HN 0.610 nan 8.150 nan 0.000 0.449 9 N N -0.486 118.231 118.700 0.028 0.000 2.142 9 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 9 N C 1.467 177.005 175.510 0.047 0.000 1.023 9 N CA 1.639 54.713 53.050 0.041 0.000 0.852 9 N CB -0.204 38.320 38.487 0.062 0.000 0.998 9 N HN 0.171 nan 8.380 nan 0.000 0.424 10 V N 0.911 120.864 119.914 0.063 0.000 2.295 10 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 10 V C 2.208 178.257 176.094 -0.075 0.000 1.049 10 V CA 1.466 63.813 62.300 0.080 0.000 1.024 10 V CB -0.546 31.351 31.823 0.123 0.000 0.648 10 V HN 0.349 nan 8.190 nan 0.000 0.447 11 I N -0.204 120.334 120.570 -0.054 0.000 2.194 11 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 11 I C 2.494 178.529 176.117 -0.136 0.000 1.093 11 I CA 1.797 63.045 61.300 -0.087 0.000 1.355 11 I CB -0.384 37.591 38.000 -0.040 0.000 1.046 11 I HN 0.309 nan 8.210 nan 0.000 0.413 12 K N -0.101 120.236 120.400 -0.105 0.000 2.305 12 K HA -0.104 4.216 4.320 -0.000 0.000 0.199 12 K C 1.914 178.417 176.600 -0.162 0.000 1.047 12 K CA 0.632 56.854 56.287 -0.109 0.000 0.976 12 K CB 0.021 32.489 32.500 -0.054 0.000 0.765 12 K HN 0.363 nan 8.250 nan 0.000 0.474 13 E N 1.491 121.568 120.200 -0.206 0.000 2.140 13 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 13 E C 0.581 176.719 176.600 -0.771 0.000 0.973 13 E CA -0.121 56.141 56.400 -0.230 0.000 0.829 13 E CB 0.383 30.120 29.700 0.061 0.000 0.781 13 E HN 0.053 nan 8.360 nan 0.000 0.466 14 R N 1.743 121.505 120.500 -1.230 0.000 2.481 14 R HA -0.087 4.253 4.340 -0.000 0.000 0.291 14 R C -0.702 174.966 176.300 -1.054 0.000 0.934 14 R CA 0.710 55.786 56.100 -1.706 0.000 1.116 14 R CB 0.256 30.080 30.300 -0.794 0.000 0.895 14 R HN 0.013 nan 8.270 nan 0.000 0.410 15 R N 2.347 122.172 120.500 -1.125 0.000 2.750 15 R HA 0.213 4.553 4.340 -0.000 0.000 0.281 15 R C -0.627 175.528 176.300 -0.241 0.000 0.972 15 R CA -0.890 54.933 56.100 -0.462 0.000 0.912 15 R CB 2.121 32.250 30.300 -0.286 0.000 1.187 15 R HN 0.571 nan 8.270 nan 0.000 0.464 16 S N 1.053 116.674 115.700 -0.133 0.000 2.525 16 S HA 0.141 4.611 4.470 -0.000 0.000 0.285 16 S C 0.128 174.678 174.600 -0.084 0.000 1.283 16 S CA -0.274 57.898 58.200 -0.046 0.000 1.072 16 S CB 0.386 63.571 63.200 -0.025 0.000 0.867 16 S HN 0.218 nan 8.310 nan 0.000 0.492 17 V N 5.383 125.259 119.914 -0.064 0.000 2.448 17 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 17 V C 0.655 176.586 176.094 -0.273 0.000 1.025 17 V CA -0.625 61.544 62.300 -0.218 0.000 0.859 17 V CB 1.707 33.330 31.823 -0.334 0.000 0.988 17 V HN 0.869 nan 8.190 nan 0.000 0.431 18 R N 1.699 121.952 120.500 -0.412 0.000 2.476 18 R HA 0.277 4.617 4.340 -0.000 0.000 0.276 18 R C -0.176 175.769 176.300 -0.592 0.000 0.941 18 R CA -0.006 55.873 56.100 -0.368 0.000 1.088 18 R CB 1.093 31.291 30.300 -0.169 0.000 1.216 18 R HN 0.630 nan 8.270 nan 0.000 0.533 19 T N 1.020 115.062 114.554 -0.854 0.000 2.881 19 T HA 0.487 4.837 4.350 -0.000 0.000 0.291 19 T C -1.129 173.169 174.700 -0.670 0.000 0.990 19 T CA -0.403 61.353 62.100 -0.574 0.000 0.976 19 T CB 1.059 69.793 68.868 -0.223 0.000 0.970 19 T HN -0.097 nan 8.240 nan 0.000 0.438 20 F N 1.522 121.542 119.950 0.118 0.000 2.546 20 F HA 0.554 5.081 4.527 0.000 0.000 0.320 20 F C 1.262 177.143 175.800 0.135 0.000 1.076 20 F CA -1.180 56.912 58.000 0.153 0.000 0.928 20 F CB 1.435 40.514 39.000 0.132 0.000 1.189 20 F HN 0.493 nan 8.300 nan 0.000 0.465 21 T N -2.553 112.194 114.554 0.322 0.000 2.802 21 T HA 0.084 4.434 4.350 -0.000 0.000 0.305 21 T C 0.648 175.473 174.700 0.209 0.000 1.053 21 T CA -0.498 61.727 62.100 0.209 0.000 1.058 21 T CB 0.755 69.712 68.868 0.149 0.000 0.988 21 T HN 0.685 nan 8.240 nan 0.000 0.539 22 D N -0.933 119.551 120.400 0.140 0.000 2.324 22 D HA 0.028 4.668 4.640 -0.000 0.000 0.235 22 D C 0.539 176.903 176.300 0.107 0.000 1.095 22 D CA -0.149 53.923 54.000 0.120 0.000 0.871 22 D CB -0.307 40.546 40.800 0.087 0.000 0.906 22 D HN 0.659 nan 8.370 nan 0.000 0.522 23 K N 0.447 120.920 120.400 0.122 0.000 2.469 23 K HA 0.263 4.583 4.320 -0.000 0.000 0.274 23 K C -0.288 176.414 176.600 0.170 0.000 0.983 23 K CA -0.341 56.003 56.287 0.095 0.000 0.974 23 K CB 0.559 33.075 32.500 0.028 0.000 0.913 23 K HN 0.105 nan 8.250 nan 0.000 0.493 24 A N 3.390 126.279 122.820 0.114 0.000 2.328 24 A HA 0.312 4.632 4.320 -0.000 0.000 0.284 24 A C -0.652 177.069 177.584 0.227 0.000 1.160 24 A CA -0.685 51.428 52.037 0.126 0.000 0.818 24 A CB 0.765 19.804 19.000 0.065 0.000 1.087 24 A HN 0.465 nan 8.150 nan 0.000 0.504 25 V N 3.844 123.861 119.914 0.172 0.000 2.383 25 V HA 0.144 4.264 4.120 -0.000 0.000 0.275 25 V C 0.628 176.773 176.094 0.085 0.000 1.036 25 V CA -0.505 61.881 62.300 0.143 0.000 0.889 25 V CB 0.998 32.798 31.823 -0.039 0.000 0.985 25 V HN 0.985 nan 8.190 nan 0.000 0.459 26 E N 3.579 123.839 120.200 0.100 0.000 2.414 26 E HA -0.006 4.344 4.350 -0.000 0.000 0.263 26 E C 0.877 177.497 176.600 0.034 0.000 1.000 26 E CA -0.087 56.348 56.400 0.058 0.000 0.914 26 E CB 0.786 30.521 29.700 0.059 0.000 0.948 26 E HN 0.565 nan 8.360 nan 0.000 0.444 27 K N 3.392 123.806 120.400 0.023 0.000 2.103 27 K HA -0.169 4.150 4.320 -0.000 0.000 0.204 27 K C 0.674 177.286 176.600 0.019 0.000 1.052 27 K CA 1.351 57.645 56.287 0.013 0.000 0.945 27 K CB 0.195 32.697 32.500 0.005 0.000 0.722 27 K HN 0.405 nan 8.250 nan 0.000 0.443 28 D N 1.058 121.471 120.400 0.022 0.000 2.219 28 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 28 D C 1.761 178.079 176.300 0.030 0.000 0.970 28 D CA 0.473 54.487 54.000 0.023 0.000 0.851 28 D CB -0.015 40.797 40.800 0.020 0.000 0.943 28 D HN 0.154 nan 8.370 nan 0.000 0.488 29 L N 0.288 121.531 121.223 0.033 0.000 2.056 29 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 29 L C 1.968 178.864 176.870 0.044 0.000 1.078 29 L CA 1.386 56.245 54.840 0.033 0.000 0.749 29 L CB -0.447 41.635 42.059 0.039 0.000 0.901 29 L HN 0.004 nan 8.230 nan 0.000 0.433 30 L N -1.013 120.243 121.223 0.056 0.000 2.083 30 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 30 L C 2.481 179.421 176.870 0.116 0.000 1.083 30 L CA 1.305 56.212 54.840 0.112 0.000 0.752 30 L CB -0.457 41.645 42.059 0.071 0.000 0.899 30 L HN 0.272 nan 8.230 nan 0.000 0.433 31 I N -0.344 120.265 120.570 0.064 0.000 2.353 31 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 31 I C 2.630 178.790 176.117 0.072 0.000 1.119 31 I CA 1.080 62.414 61.300 0.058 0.000 1.417 31 I CB -0.160 37.861 38.000 0.035 0.000 1.078 31 I HN 0.313 nan 8.210 nan 0.000 0.421 32 E N 1.543 121.781 120.200 0.062 0.000 2.031 32 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 32 E C 2.359 178.999 176.600 0.066 0.000 0.994 32 E CA 1.354 57.788 56.400 0.057 0.000 0.800 32 E CB -0.073 29.648 29.700 0.035 0.000 0.752 32 E HN 0.419 nan 8.360 nan 0.000 0.447 33 L N 0.544 121.803 121.223 0.061 0.000 2.042 33 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 33 L C 2.718 179.674 176.870 0.143 0.000 1.076 33 L CA 0.991 55.853 54.840 0.036 0.000 0.749 33 L CB -0.490 41.517 42.059 -0.086 0.000 0.893 33 L HN 0.273 nan 8.230 nan 0.000 0.432 34 L N -0.416 120.943 121.223 0.226 0.000 2.083 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 34 L C 2.440 179.399 176.870 0.148 0.000 1.083 34 L CA 0.943 55.880 54.840 0.162 0.000 0.752 34 L CB -0.590 41.532 42.059 0.106 0.000 0.899 34 L HN 0.335 nan 8.230 nan 0.000 0.433 35 N N -0.041 118.738 118.700 0.132 0.000 2.142 35 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 35 N C 1.446 177.074 175.510 0.196 0.000 1.023 35 N CA 1.366 54.499 53.050 0.140 0.000 0.852 35 N CB -0.245 38.318 38.487 0.126 0.000 0.998 35 N HN 0.288 nan 8.380 nan 0.000 0.424 36 D N 0.797 121.306 120.400 0.181 0.000 2.149 36 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 36 D C 1.697 178.127 176.300 0.217 0.000 0.990 36 D CA 0.964 55.099 54.000 0.224 0.000 0.839 36 D CB -0.312 40.544 40.800 0.092 0.000 0.948 36 D HN 0.241 nan 8.370 nan 0.000 0.460 37 A N 0.567 123.427 122.820 0.066 0.000 2.067 37 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 37 A C 2.221 179.789 177.584 -0.025 0.000 1.158 37 A CA 2.052 54.036 52.037 -0.088 0.000 0.661 37 A CB -0.933 17.782 19.000 -0.475 0.000 0.801 37 A HN 0.376 nan 8.150 nan 0.000 0.452 38 T N -4.777 109.789 114.554 0.020 0.000 3.025 38 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 38 T C 0.880 175.462 174.700 -0.197 0.000 1.126 38 T CA 0.740 62.714 62.100 -0.210 0.000 1.105 38 T CB -0.688 68.131 68.868 -0.082 0.000 0.884 38 T HN 0.583 nan 8.240 nan 0.000 0.522 39 W N 2.541 123.867 121.300 0.044 0.000 3.430 39 W HA 0.659 5.319 4.660 -0.000 0.000 0.383 39 W C 0.926 177.495 176.519 0.083 0.000 1.129 39 W CA -0.927 56.475 57.345 0.094 0.000 1.805 39 W CB -0.668 28.832 29.460 0.067 0.000 0.966 39 W HN 0.323 nan 8.180 nan 0.000 0.797 40 A N 2.331 125.236 122.820 0.141 0.000 2.351 40 A HA 0.401 4.721 4.320 -0.000 0.000 0.257 40 A C -1.790 175.964 177.584 0.283 0.000 1.087 40 A CA -1.328 50.802 52.037 0.154 0.000 0.798 40 A CB -0.154 18.848 19.000 0.004 0.000 1.033 40 A HN -0.039 nan 8.150 nan 0.000 0.488 41 P HA 0.163 nan 4.420 nan 0.000 0.268 41 P C -1.148 176.321 177.300 0.283 0.000 1.205 41 P CA 0.006 63.253 63.100 0.245 0.000 0.771 41 P CB 0.271 32.087 31.700 0.193 0.000 0.858 42 N N -1.112 117.728 118.700 0.234 0.000 2.537 42 N HA 0.110 4.850 4.740 -0.000 0.000 0.281 42 N C -0.700 174.885 175.510 0.126 0.000 1.097 42 N CA -0.866 52.282 53.050 0.162 0.000 0.964 42 N CB 0.755 39.260 38.487 0.029 0.000 1.588 42 N HN 0.381 nan 8.380 nan 0.000 0.511 43 H N 3.179 122.268 119.070 0.032 0.000 2.848 43 H HA 0.042 4.598 4.556 -0.000 0.000 0.341 43 H C 0.075 175.406 175.328 0.006 0.000 1.060 43 H CA 0.911 56.978 56.048 0.031 0.000 1.444 43 H CB 0.522 30.303 29.762 0.031 0.000 1.446 43 H HN 0.750 nan 8.280 nan 0.000 0.583 44 K N 2.843 123.006 120.400 -0.395 0.000 3.426 44 K HA -0.319 4.001 4.320 -0.000 0.000 0.315 44 K C 0.203 176.770 176.600 -0.054 0.000 1.293 44 K CA 1.367 57.499 56.287 -0.260 0.000 0.955 44 K CB -1.962 30.393 32.500 -0.242 0.000 1.238 44 K HN 1.021 nan 8.250 nan 0.000 0.441 45 H N -0.568 118.413 119.070 -0.149 0.000 2.770 45 H HA -0.145 4.411 4.556 -0.000 0.000 0.309 45 H C 0.930 176.132 175.328 -0.210 0.000 1.206 45 H CA 1.432 57.389 56.048 -0.152 0.000 1.147 45 H CB -0.920 28.771 29.762 -0.118 0.000 1.422 45 H HN 0.380 nan 8.280 nan 0.000 0.420 46 R N 0.824 121.147 120.500 -0.295 0.000 2.236 46 R HA -0.009 4.330 4.340 -0.000 0.000 0.208 46 R C 0.360 176.310 176.300 -0.582 0.000 1.036 46 R CA 0.703 56.598 56.100 -0.341 0.000 1.001 46 R CB 0.140 30.302 30.300 -0.230 0.000 0.896 46 R HN 0.627 nan 8.270 nan 0.000 0.464 47 E N 0.251 119.931 120.200 -0.867 0.000 2.197 47 E HA -0.157 4.193 4.350 -0.000 0.000 0.184 47 E C -1.867 173.817 176.600 -1.526 0.000 1.439 47 E CA -0.117 55.362 56.400 -1.536 0.000 0.688 47 E CB -0.268 28.726 29.700 -1.178 0.000 1.090 47 E HN 0.383 nan 8.360 nan 0.000 0.341 48 P HA -0.143 nan 4.420 nan 0.000 0.230 48 P C 0.178 177.135 177.300 -0.572 0.000 1.158 48 P CA 0.867 63.589 63.100 -0.629 0.000 0.769 48 P CB -0.163 31.345 31.700 -0.321 0.000 0.807 49 W N 1.446 122.489 121.300 -0.428 0.000 2.202 49 W HA 0.487 5.147 4.660 -0.000 0.000 0.332 49 W C -0.044 176.114 176.519 -0.602 0.000 1.263 49 W CA -0.657 56.341 57.345 -0.579 0.000 1.223 49 W CB -0.342 28.507 29.460 -1.018 0.000 1.128 49 W HN -0.224 nan 8.180 nan 0.000 0.573 50 N N 1.429 119.859 118.700 -0.450 0.000 2.525 50 N HA 0.630 5.370 4.740 -0.000 0.000 0.270 50 N C -1.569 173.598 175.510 -0.572 0.000 1.321 50 N CA -0.543 52.139 53.050 -0.614 0.000 0.797 50 N CB 2.273 40.077 38.487 -1.138 0.000 1.529 50 N HN 0.775 nan 8.380 nan 0.000 0.491 51 C N -0.988 118.142 119.300 -0.283 0.000 3.239 51 C HA 0.567 5.027 4.460 -0.000 0.000 0.329 51 C C -1.487 173.563 174.990 0.100 0.000 1.252 51 C CA -1.097 57.904 59.018 -0.028 0.000 1.323 51 C CB 1.633 29.352 27.740 -0.034 0.000 1.663 51 C HN 0.594 nan 8.230 nan 0.000 0.487 52 K N 1.704 122.199 120.400 0.159 0.000 2.274 52 K HA 0.665 4.985 4.320 -0.000 0.000 0.262 52 K C -1.313 175.259 176.600 -0.046 0.000 0.961 52 K CA -0.487 55.810 56.287 0.017 0.000 0.833 52 K CB 2.222 34.757 32.500 0.057 0.000 1.102 52 K HN 0.693 nan 8.250 nan 0.000 0.436 53 L N 3.549 124.663 121.223 -0.181 0.000 2.287 53 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 53 L C -1.587 175.141 176.870 -0.237 0.000 1.022 53 L CA -0.391 54.374 54.840 -0.124 0.000 0.814 53 L CB 0.356 42.356 42.059 -0.098 0.000 1.217 53 L HN 0.409 nan 8.230 nan 0.000 0.420 54 Y N 6.015 126.291 120.300 -0.041 0.000 2.331 54 Y HA 0.676 5.226 4.550 -0.000 0.000 0.338 54 Y C 0.046 175.926 175.900 -0.033 0.000 0.992 54 Y CA -0.515 57.573 58.100 -0.020 0.000 1.121 54 Y CB 1.357 39.822 38.460 0.008 0.000 1.184 54 Y HN 0.444 nan 8.280 nan 0.000 0.469 55 I N 1.859 122.486 120.570 0.094 0.000 2.752 55 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 55 I C 0.496 176.646 176.117 0.054 0.000 1.219 55 I CA -0.379 60.950 61.300 0.048 0.000 1.030 55 I CB 2.207 40.212 38.000 0.008 0.000 1.259 55 I HN 0.802 nan 8.210 nan 0.000 0.423 56 G N 4.979 113.809 108.800 0.051 0.000 2.583 56 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.292 56 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.292 56 G C 0.777 175.715 174.900 0.064 0.000 1.203 56 G CA 0.462 45.592 45.100 0.050 0.000 0.987 56 G HN 0.643 nan 8.290 nan 0.000 0.554 57 E N 1.444 121.677 120.200 0.055 0.000 2.204 57 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 57 E C 2.731 179.379 176.600 0.079 0.000 0.990 57 E CA 1.487 57.922 56.400 0.059 0.000 0.821 57 E CB -0.805 28.921 29.700 0.043 0.000 0.750 57 E HN 0.674 nan 8.360 nan 0.000 0.477 58 G N 1.009 109.864 108.800 0.092 0.000 2.462 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 58 G C 1.611 176.661 174.900 0.249 0.000 1.121 58 G CA 0.420 45.609 45.100 0.148 0.000 0.758 58 G HN 0.226 nan 8.290 nan 0.000 0.559 59 R N 0.166 120.787 120.500 0.201 0.000 2.159 59 R HA -0.021 4.319 4.340 -0.000 0.000 0.237 59 R C 2.409 178.787 176.300 0.129 0.000 1.131 59 R CA 1.160 57.373 56.100 0.188 0.000 0.982 59 R CB -0.133 30.262 30.300 0.158 0.000 0.868 59 R HN 0.308 nan 8.270 nan 0.000 0.453 60 K N 0.360 120.823 120.400 0.104 0.000 2.217 60 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 60 K C 1.789 178.410 176.600 0.036 0.000 1.051 60 K CA 0.813 57.134 56.287 0.057 0.000 0.952 60 K CB 0.134 32.663 32.500 0.050 0.000 0.736 60 K HN 0.109 nan 8.250 nan 0.000 0.453 61 K N 0.965 121.413 120.400 0.079 0.000 2.057 61 K HA -0.074 4.245 4.320 -0.000 0.000 0.206 61 K C 2.109 178.709 176.600 0.000 0.000 1.050 61 K CA 0.728 57.060 56.287 0.076 0.000 0.935 61 K CB -0.130 32.474 32.500 0.172 0.000 0.715 61 K HN 0.173 nan 8.250 nan 0.000 0.439 62 L N 1.221 122.379 121.223 -0.108 0.000 2.017 62 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 62 L C 2.311 179.101 176.870 -0.133 0.000 1.073 62 L CA 1.222 55.887 54.840 -0.292 0.000 0.745 62 L CB -0.294 41.443 42.059 -0.537 0.000 0.894 62 L HN -0.041 nan 8.230 nan 0.000 0.432 63 V N 0.178 120.009 119.914 -0.138 0.000 2.282 63 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 63 V C 2.435 178.403 176.094 -0.210 0.000 1.057 63 V CA 2.271 64.413 62.300 -0.263 0.000 1.032 63 V CB -0.667 31.051 31.823 -0.175 0.000 0.645 63 V HN 0.602 nan 8.190 nan 0.000 0.447 64 D N 0.196 120.528 120.400 -0.113 0.000 2.106 64 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 64 D C 2.181 178.423 176.300 -0.097 0.000 0.997 64 D CA 1.939 55.885 54.000 -0.089 0.000 0.834 64 D CB 0.083 40.858 40.800 -0.043 0.000 0.956 64 D HN 0.403 nan 8.370 nan 0.000 0.448 65 A N 0.554 123.339 122.820 -0.057 0.000 1.908 65 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 65 A C 2.701 180.320 177.584 0.059 0.000 1.181 65 A CA 1.813 53.854 52.037 0.008 0.000 0.627 65 A CB -0.876 18.118 19.000 -0.011 0.000 0.818 65 A HN 0.253 nan 8.150 nan 0.000 0.445 66 V N 0.173 120.037 119.914 -0.084 0.000 2.261 66 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 66 V C 2.561 178.162 176.094 -0.823 0.000 1.047 66 V CA 2.049 64.062 62.300 -0.479 0.000 1.015 66 V CB -0.788 30.626 31.823 -0.681 0.000 0.642 66 V HN 0.584 nan 8.190 nan 0.000 0.446 67 L N 0.246 121.112 121.223 -0.595 0.000 2.131 67 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 67 L C 2.431 179.113 176.870 -0.314 0.000 1.092 67 L CA 1.599 56.131 54.840 -0.513 0.000 0.759 67 L CB -0.761 41.156 42.059 -0.238 0.000 0.903 67 L HN 0.474 nan 8.230 nan 0.000 0.435 68 N N -0.294 118.281 118.700 -0.208 0.000 2.396 68 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 68 N C 1.736 177.208 175.510 -0.063 0.000 1.028 68 N CA 0.875 53.869 53.050 -0.094 0.000 0.893 68 N CB 0.285 38.739 38.487 -0.055 0.000 0.967 68 N HN 0.202 nan 8.380 nan 0.000 0.440 69 S N -0.195 115.425 115.700 -0.133 0.000 2.428 69 S HA 0.097 4.567 4.470 -0.000 0.000 0.230 69 S C 0.568 175.250 174.600 0.135 0.000 1.014 69 S CA 0.253 58.451 58.200 -0.004 0.000 0.957 69 S CB -0.013 63.194 63.200 0.012 0.000 0.784 69 S HN 0.234 nan 8.310 nan 0.000 0.499 70 F N 2.542 122.494 119.950 0.002 0.000 2.418 70 F HA 0.146 4.673 4.527 -0.000 0.000 0.341 70 F C 1.534 177.333 175.800 -0.001 0.000 1.120 70 F CA -0.983 57.012 58.000 -0.008 0.000 1.232 70 F CB 0.485 39.470 39.000 -0.026 0.000 1.175 70 F HN 0.054 nan 8.300 nan 0.000 0.569 71 T N -1.120 113.552 114.554 0.197 0.000 2.734 71 T HA -0.019 4.331 4.350 -0.000 0.000 0.314 71 T C 0.880 175.636 174.700 0.093 0.000 1.057 71 T CA -0.668 61.492 62.100 0.100 0.000 1.047 71 T CB 0.921 69.817 68.868 0.046 0.000 0.991 71 T HN 0.569 nan 8.240 nan 0.000 0.540 72 E N 0.243 120.478 120.200 0.058 0.000 2.153 72 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 72 E C 2.124 178.743 176.600 0.031 0.000 0.988 72 E CA 1.038 57.467 56.400 0.049 0.000 0.811 72 E CB -0.185 29.534 29.700 0.032 0.000 0.746 72 E HN 0.645 nan 8.360 nan 0.000 0.466 73 E N 0.313 120.518 120.200 0.010 0.000 2.072 73 E HA -0.112 4.237 4.350 -0.000 0.000 0.190 73 E C 1.962 178.535 176.600 -0.044 0.000 0.982 73 E CA 0.583 56.974 56.400 -0.015 0.000 0.803 73 E CB -0.222 29.465 29.700 -0.021 0.000 0.755 73 E HN 0.334 nan 8.360 nan 0.000 0.453 74 E N 0.822 120.973 120.200 -0.081 0.000 2.058 74 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 74 E C 2.200 178.713 176.600 -0.145 0.000 0.997 74 E CA 1.078 57.351 56.400 -0.210 0.000 0.801 74 E CB -0.111 29.350 29.700 -0.398 0.000 0.746 74 E HN 0.046 nan 8.360 nan 0.000 0.450 75 R N 0.920 121.451 120.500 0.051 0.000 2.091 75 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 75 R C 2.121 178.475 176.300 0.090 0.000 1.136 75 R CA 1.775 57.996 56.100 0.203 0.000 0.959 75 R CB -0.449 29.978 30.300 0.212 0.000 0.856 75 R HN 0.112 nan 8.270 nan 0.000 0.437 76 A N 0.456 123.299 122.820 0.038 0.000 1.933 76 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 76 A C 2.101 179.687 177.584 0.004 0.000 1.175 76 A CA 1.582 53.631 52.037 0.020 0.000 0.628 76 A CB -0.449 18.556 19.000 0.009 0.000 0.814 76 A HN 0.408 nan 8.150 nan 0.000 0.444 77 K N -1.460 118.926 120.400 -0.023 0.000 2.031 77 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 77 K C 2.113 178.696 176.600 -0.029 0.000 1.049 77 K CA 1.369 57.631 56.287 -0.040 0.000 0.939 77 K CB -0.021 32.431 32.500 -0.080 0.000 0.717 77 K HN 0.342 nan 8.250 nan 0.000 0.438 78 R N -1.079 119.401 120.500 -0.033 0.000 2.446 78 R HA 0.092 4.431 4.340 -0.000 0.000 0.254 78 R C 1.776 178.135 176.300 0.099 0.000 0.918 78 R CA 0.294 56.398 56.100 0.006 0.000 1.069 78 R CB 0.553 30.809 30.300 -0.074 0.000 1.194 78 R HN 0.243 nan 8.270 nan 0.000 0.534 79 G N 1.366 110.241 108.800 0.124 0.000 2.586 79 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 79 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 79 G C 1.266 176.202 174.900 0.059 0.000 1.216 79 G CA 0.846 46.018 45.100 0.121 0.000 0.786 79 G HN 0.190 nan 8.290 nan 0.000 0.583 80 K N -0.303 120.125 120.400 0.047 0.000 2.025 80 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 80 K C 2.624 179.255 176.600 0.052 0.000 1.049 80 K CA 0.880 57.191 56.287 0.040 0.000 0.933 80 K CB -0.281 32.240 32.500 0.034 0.000 0.714 80 K HN 0.183 nan 8.250 nan 0.000 0.438 81 I N 1.882 122.486 120.570 0.055 0.000 2.113 81 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 81 I C 2.501 178.678 176.117 0.099 0.000 1.057 81 I CA 1.385 62.725 61.300 0.067 0.000 1.314 81 I CB -1.183 36.850 38.000 0.054 0.000 1.022 81 I HN 0.280 nan 8.210 nan 0.000 0.408 82 L N -0.427 120.855 121.223 0.100 0.000 2.044 82 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 82 L C 2.770 179.699 176.870 0.098 0.000 1.075 82 L CA 1.620 56.538 54.840 0.131 0.000 0.747 82 L CB -0.290 41.824 42.059 0.091 0.000 0.903 82 L HN 0.193 nan 8.230 nan 0.000 0.435 83 S N -0.108 115.593 115.700 0.001 0.000 2.365 83 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 83 S C 1.606 176.275 174.600 0.116 0.000 1.039 83 S CA 2.095 60.298 58.200 0.006 0.000 1.033 83 S CB -0.451 62.743 63.200 -0.009 0.000 0.887 83 S HN 0.586 nan 8.310 nan 0.000 0.447 84 D N 0.425 120.895 120.400 0.116 0.000 2.144 84 D HA -0.017 4.622 4.640 -0.000 0.000 0.200 84 D C 2.206 178.612 176.300 0.176 0.000 0.978 84 D CA 0.625 54.701 54.000 0.126 0.000 0.833 84 D CB -0.325 40.531 40.800 0.094 0.000 0.961 84 D HN 0.308 nan 8.370 nan 0.000 0.470 85 R N -0.364 120.270 120.500 0.223 0.000 2.066 85 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 85 R C 2.070 178.575 176.300 0.342 0.000 1.131 85 R CA 0.813 57.070 56.100 0.263 0.000 0.955 85 R CB -0.408 30.052 30.300 0.267 0.000 0.851 85 R HN 0.163 nan 8.270 nan 0.000 0.432 86 F N 0.309 120.347 119.950 0.146 0.000 2.269 86 F HA -0.142 4.384 4.527 -0.000 0.000 0.301 86 F C 1.894 177.764 175.800 0.117 0.000 1.082 86 F CA 0.757 58.855 58.000 0.162 0.000 1.360 86 F CB -0.055 39.013 39.000 0.112 0.000 1.041 86 F HN 0.032 nan 8.300 nan 0.000 0.512 87 L N -0.990 120.405 121.223 0.286 0.000 2.567 87 L HA 0.067 4.407 4.340 -0.000 0.000 0.225 87 L C 1.751 178.712 176.870 0.151 0.000 1.119 87 L CA 0.789 55.739 54.840 0.183 0.000 0.871 87 L CB -0.919 41.227 42.059 0.144 0.000 1.036 87 L HN 0.060 nan 8.230 nan 0.000 0.459 88 S N -3.382 112.422 115.700 0.174 0.000 2.601 88 S HA 0.266 4.736 4.470 -0.000 0.000 0.244 88 S C 0.480 175.213 174.600 0.222 0.000 1.001 88 S CA -0.434 57.869 58.200 0.172 0.000 0.984 88 S CB -0.150 63.147 63.200 0.162 0.000 0.842 88 S HN 0.154 nan 8.310 nan 0.000 0.474 89 T N 4.015 118.673 114.554 0.174 0.000 2.791 89 T HA 0.397 4.747 4.350 -0.000 0.000 0.288 89 T C -2.200 172.464 174.700 -0.061 0.000 0.999 89 T CA -1.432 60.714 62.100 0.076 0.000 0.952 89 T CB 1.777 70.705 68.868 0.099 0.000 0.938 89 T HN -0.118 nan 8.240 nan 0.000 0.444 90 P HA 0.006 nan 4.420 nan 0.000 0.216 90 P C -0.011 177.228 177.300 -0.102 0.000 1.150 90 P CA 0.808 63.852 63.100 -0.093 0.000 0.843 90 P CB 0.310 31.944 31.700 -0.109 0.000 0.787 91 A N -1.696 121.013 122.820 -0.185 0.000 2.549 91 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 91 A C -1.343 176.106 177.584 -0.224 0.000 1.061 91 A CA -0.440 51.512 52.037 -0.141 0.000 0.690 91 A CB 1.262 20.192 19.000 -0.117 0.000 1.287 91 A HN -0.158 nan 8.150 nan 0.000 0.402 92 Q N 0.401 120.096 119.800 -0.175 0.000 2.337 92 Q HA 0.720 5.060 4.340 -0.000 0.000 0.266 92 Q C -1.151 174.798 176.000 -0.086 0.000 1.023 92 Q CA -0.029 55.602 55.803 -0.287 0.000 0.829 92 Q CB 2.461 30.967 28.738 -0.386 0.000 1.306 92 Q HN 0.631 nan 8.270 nan 0.000 0.449 93 I N 2.292 122.777 120.570 -0.141 0.000 2.420 93 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 93 I C -0.823 175.278 176.117 -0.027 0.000 1.019 93 I CA -1.028 60.218 61.300 -0.089 0.000 1.130 93 I CB 1.504 39.353 38.000 -0.251 0.000 1.262 93 I HN 0.263 nan 8.210 nan 0.000 0.454 94 V N 7.357 127.343 119.914 0.121 0.000 2.455 94 V HA 0.176 4.296 4.120 -0.000 0.000 0.273 94 V C 0.281 176.480 176.094 0.176 0.000 1.045 94 V CA -0.413 61.995 62.300 0.180 0.000 0.976 94 V CB 1.269 33.258 31.823 0.276 0.000 0.993 94 V HN 0.378 nan 8.190 nan 0.000 0.475 95 V N 7.324 127.304 119.914 0.110 0.000 2.370 95 V HA 0.564 4.684 4.120 -0.000 0.000 0.283 95 V C -0.394 175.794 176.094 0.157 0.000 1.023 95 V CA -0.464 61.872 62.300 0.061 0.000 0.857 95 V CB 0.863 32.661 31.823 -0.042 0.000 0.985 95 V HN 0.886 nan 8.190 nan 0.000 0.443 99 E N 0.632 120.858 120.200 0.044 0.000 2.129 99 E HA 0.083 4.433 4.350 -0.000 0.000 0.283 99 E C -0.535 176.079 176.600 0.023 0.000 1.080 99 E CA -0.401 56.023 56.400 0.040 0.000 0.867 99 E CB 1.242 30.966 29.700 0.040 0.000 1.056 99 E HN 0.268 nan 8.360 nan 0.000 0.404 100 D N 4.703 125.115 120.400 0.020 0.000 2.425 100 D HA -0.009 4.631 4.640 -0.000 0.000 0.247 100 D C -1.331 174.977 176.300 0.013 0.000 1.147 100 D CA -1.813 52.194 54.000 0.012 0.000 0.879 100 D CB 1.187 41.993 40.800 0.011 0.000 1.179 100 D HN 0.203 nan 8.370 nan 0.000 0.456 101 P HA -0.061 nan 4.420 nan 0.000 0.225 101 P C 0.011 177.317 177.300 0.010 0.000 1.148 101 P CA 0.736 63.842 63.100 0.009 0.000 0.779 101 P CB 0.358 32.062 31.700 0.007 0.000 0.780 102 R N 0.127 120.634 120.500 0.011 0.000 2.368 102 R HA 0.226 4.566 4.340 -0.000 0.000 0.302 102 R C 1.670 177.978 176.300 0.014 0.000 1.002 102 R CA -0.420 55.687 56.100 0.012 0.000 0.929 102 R CB 0.834 31.141 30.300 0.013 0.000 1.073 102 R HN 0.019 nan 8.270 nan 0.000 0.464 103 Q N 2.853 122.659 119.800 0.011 0.000 2.014 103 Q HA -0.231 4.109 4.340 -0.000 0.000 0.207 103 Q C 1.449 177.458 176.000 0.016 0.000 0.993 103 Q CA 1.939 57.748 55.803 0.010 0.000 0.850 103 Q CB 0.016 28.758 28.738 0.006 0.000 0.916 103 Q HN 0.718 nan 8.270 nan 0.000 0.417 104 I N 0.332 120.911 120.570 0.015 0.000 2.179 104 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 104 I C 2.458 178.590 176.117 0.025 0.000 1.088 104 I CA 1.415 62.723 61.300 0.013 0.000 1.357 104 I CB -0.197 37.807 38.000 0.006 0.000 1.051 104 I HN 0.308 nan 8.210 nan 0.000 0.409 105 Q N -0.005 119.815 119.800 0.033 0.000 2.119 105 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 105 Q C 2.291 178.320 176.000 0.049 0.000 0.972 105 Q CA 1.064 56.895 55.803 0.046 0.000 0.847 105 Q CB -0.259 28.501 28.738 0.037 0.000 0.903 105 Q HN 0.234 nan 8.270 nan 0.000 0.433 106 R N 0.884 121.410 120.500 0.044 0.000 2.075 106 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 106 R C 0.902 177.262 176.300 0.099 0.000 1.126 106 R CA 1.627 57.762 56.100 0.058 0.000 0.963 106 R CB -0.354 29.966 30.300 0.033 0.000 0.858 106 R HN 0.256 nan 8.270 nan 0.000 0.435 107 D N 0.819 121.266 120.400 0.078 0.000 2.097 107 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 107 D C 1.900 178.294 176.300 0.157 0.000 0.989 107 D CA 1.307 55.376 54.000 0.115 0.000 0.827 107 D CB -0.210 40.629 40.800 0.065 0.000 0.966 107 D HN 0.406 nan 8.370 nan 0.000 0.456 108 E N 0.368 120.627 120.200 0.098 0.000 2.070 108 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 108 E C 1.682 178.358 176.600 0.125 0.000 1.004 108 E CA 1.536 57.993 56.400 0.094 0.000 0.805 108 E CB -0.059 29.678 29.700 0.062 0.000 0.744 108 E HN 0.411 nan 8.360 nan 0.000 0.451 109 D N -0.167 120.300 120.400 0.112 0.000 2.178 109 D HA -0.230 4.410 4.640 -0.000 0.000 0.202 109 D C 1.879 178.273 176.300 0.157 0.000 0.974 109 D CA 1.053 55.103 54.000 0.083 0.000 0.841 109 D CB -0.601 40.214 40.800 0.024 0.000 0.953 109 D HN 0.276 nan 8.370 nan 0.000 0.478 110 Y N 1.164 121.513 120.300 0.083 0.000 2.184 110 Y HA 0.055 4.605 4.550 -0.000 0.000 0.290 110 Y C 2.640 178.637 175.900 0.163 0.000 1.129 110 Y CA 1.724 59.898 58.100 0.123 0.000 1.144 110 Y CB -0.614 37.913 38.460 0.112 0.000 0.995 110 Y HN 0.049 nan 8.280 nan 0.000 0.513 111 A N 0.713 123.660 122.820 0.211 0.000 1.873 111 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 111 A C 2.444 180.111 177.584 0.139 0.000 1.193 111 A CA 2.548 54.672 52.037 0.146 0.000 0.629 111 A CB -1.655 17.438 19.000 0.155 0.000 0.826 111 A HN 0.613 nan 8.150 nan 0.000 0.447 112 A N -1.434 121.494 122.820 0.180 0.000 1.902 112 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 112 A C 2.302 180.103 177.584 0.361 0.000 1.181 112 A CA 2.368 54.575 52.037 0.284 0.000 0.623 112 A CB -1.265 17.894 19.000 0.265 0.000 0.818 112 A HN 0.465 nan 8.150 nan 0.000 0.443 113 T N -0.889 113.817 114.554 0.253 0.000 2.821 113 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 113 T C 1.873 176.649 174.700 0.127 0.000 1.046 113 T CA 1.461 63.706 62.100 0.242 0.000 1.139 113 T CB -0.609 68.330 68.868 0.119 0.000 0.871 113 T HN 0.594 nan 8.240 nan 0.000 0.454 114 C N 1.711 121.036 119.300 0.043 0.000 2.440 114 C HA 0.139 4.599 4.460 -0.000 0.000 0.278 114 C C 3.198 178.296 174.990 0.181 0.000 1.295 114 C CA 0.212 59.329 59.018 0.165 0.000 1.738 114 C CB -1.417 26.421 27.740 0.164 0.000 1.987 114 C HN 0.644 nan 8.230 nan 0.000 0.492 115 A N 0.273 123.185 122.820 0.153 0.000 1.902 115 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 115 A C 1.015 178.634 177.584 0.058 0.000 1.181 115 A CA 0.844 52.956 52.037 0.126 0.000 0.623 115 A CB -0.751 18.338 19.000 0.149 0.000 0.818 115 A HN 0.534 nan 8.150 nan 0.000 0.443 119 N N 0.516 119.182 118.700 -0.057 0.000 2.036 119 N HA -0.133 4.607 4.740 -0.000 0.000 0.195 119 N C 1.403 176.836 175.510 -0.129 0.000 1.037 119 N CA 1.810 54.810 53.050 -0.083 0.000 0.855 119 N CB -0.537 37.882 38.487 -0.114 0.000 1.033 119 N HN 0.342 nan 8.380 nan 0.000 0.423 120 F N 1.954 121.686 119.950 -0.363 0.000 2.126 120 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 120 F C 2.344 178.037 175.800 -0.179 0.000 1.096 120 F CA 1.488 59.272 58.000 -0.359 0.000 1.255 120 F CB -0.261 38.396 39.000 -0.571 0.000 0.997 120 F HN 0.104 nan 8.300 nan 0.000 0.479 121 Q N 0.170 119.937 119.800 -0.055 0.000 2.124 121 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 121 Q C 2.364 178.337 176.000 -0.045 0.000 0.977 121 Q CA 1.841 57.634 55.803 -0.016 0.000 0.850 121 Q CB -0.274 28.530 28.738 0.110 0.000 0.901 121 Q HN 0.493 nan 8.270 nan 0.000 0.429 122 L N 0.170 121.363 121.223 -0.049 0.000 2.005 122 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 122 L C 2.366 179.224 176.870 -0.019 0.000 1.072 122 L CA 0.912 55.751 54.840 -0.002 0.000 0.744 122 L CB -0.527 41.525 42.059 -0.012 0.000 0.895 122 L HN 0.235 nan 8.230 nan 0.000 0.433 123 L N -0.084 121.058 121.223 -0.136 0.000 2.013 123 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 123 L C 2.871 179.599 176.870 -0.236 0.000 1.073 123 L CA 1.509 56.238 54.840 -0.186 0.000 0.753 123 L CB -0.795 41.115 42.059 -0.249 0.000 0.890 123 L HN 0.280 nan 8.230 nan 0.000 0.432 124 A N -0.830 121.745 122.820 -0.407 0.000 1.873 124 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 124 A C 2.181 179.717 177.584 -0.080 0.000 1.186 124 A CA 1.328 53.150 52.037 -0.357 0.000 0.616 124 A CB -1.091 17.570 19.000 -0.565 0.000 0.823 124 A HN 0.680 nan 8.150 nan 0.000 0.442 125 W N 1.077 122.301 121.300 -0.127 0.000 2.325 125 W HA -0.232 4.428 4.660 -0.000 0.000 0.299 125 W C 1.935 178.461 176.519 0.010 0.000 1.215 125 W CA 2.169 59.509 57.345 -0.008 0.000 1.244 125 W CB -0.181 29.274 29.460 -0.007 0.000 1.140 125 W HN 0.655 nan 8.180 nan 0.000 0.523 126 E N 0.307 120.547 120.200 0.067 0.000 2.110 126 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 126 E C 1.780 178.331 176.600 -0.082 0.000 0.988 126 E CA 1.178 57.578 56.400 -0.001 0.000 0.804 126 E CB -0.125 29.584 29.700 0.015 0.000 0.745 126 E HN 0.023 nan 8.360 nan 0.000 0.458 127 R N -0.734 119.711 120.500 -0.091 0.000 2.334 127 R HA 0.133 4.473 4.340 -0.000 0.000 0.220 127 R C 1.236 177.508 176.300 -0.048 0.000 0.917 127 R CA 0.711 56.773 56.100 -0.064 0.000 1.073 127 R CB 0.390 30.665 30.300 -0.042 0.000 1.056 127 R HN 0.364 nan 8.270 nan 0.000 0.506 128 G N 1.097 109.798 108.800 -0.166 0.000 2.179 128 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 128 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 128 G C 0.068 174.942 174.900 -0.044 0.000 0.977 128 G CA -0.144 44.842 45.100 -0.190 0.000 0.641 128 G HN 0.269 nan 8.290 nan 0.000 0.533 129 L N 1.349 122.520 121.223 -0.086 0.000 2.319 129 L HA 0.582 4.922 4.340 -0.000 0.000 0.280 129 L C 1.295 178.264 176.870 0.165 0.000 1.099 129 L CA 0.033 54.807 54.840 -0.109 0.000 0.828 129 L CB 1.155 43.049 42.059 -0.275 0.000 1.150 129 L HN 0.213 nan 8.230 nan 0.000 0.442 130 G N 1.972 110.991 108.800 0.365 0.000 2.437 130 G HA2 0.586 4.546 3.960 -0.000 0.000 0.319 130 G HA3 0.586 4.546 3.960 -0.000 0.000 0.319 130 G C -0.793 174.315 174.900 0.345 0.000 1.158 130 G CA -0.356 44.925 45.100 0.302 0.000 0.899 130 G HN 0.876 nan 8.290 nan 0.000 0.502 131 C N -1.241 118.248 119.300 0.315 0.000 3.307 131 C HA 0.794 5.254 4.460 -0.000 0.000 0.333 131 C C -0.544 174.613 174.990 0.278 0.000 1.291 131 C CA -0.971 58.247 59.018 0.332 0.000 1.273 131 C CB 0.992 28.888 27.740 0.259 0.000 1.580 131 C HN 0.976 nan 8.230 nan 0.000 0.481 132 V N -1.306 118.792 119.914 0.306 0.000 2.628 132 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 132 V C -0.687 175.597 176.094 0.318 0.000 1.045 132 V CA -0.422 62.027 62.300 0.249 0.000 0.905 132 V CB 1.743 33.663 31.823 0.161 0.000 0.997 132 V HN 1.085 nan 8.190 nan 0.000 0.436 133 W N 3.932 125.288 121.300 0.093 0.000 2.342 133 W HA 0.639 5.299 4.660 -0.000 0.000 0.310 133 W C -0.518 176.055 176.519 0.091 0.000 1.128 133 W CA -1.297 56.104 57.345 0.092 0.000 1.322 133 W CB 1.154 30.652 29.460 0.064 0.000 1.251 133 W HN 0.620 nan 8.180 nan 0.000 0.439 134 K N 3.276 123.986 120.400 0.517 0.000 2.138 134 K HA 0.503 4.823 4.320 -0.000 0.000 0.263 134 K C 0.100 176.931 176.600 0.385 0.000 0.965 134 K CA -0.085 56.408 56.287 0.342 0.000 0.868 134 K CB 1.991 34.628 32.500 0.230 0.000 1.083 134 K HN 0.340 nan 8.250 nan 0.000 0.443 135 S N 0.110 115.967 115.700 0.261 0.000 3.565 135 S HA 0.859 5.329 4.470 -0.000 0.000 0.242 135 S C -0.426 174.316 174.600 0.237 0.000 1.023 135 S CA -0.206 58.156 58.200 0.271 0.000 1.300 135 S CB 1.005 64.327 63.200 0.203 0.000 1.198 135 S HN 0.918 nan 8.310 nan 0.000 0.697 136 G N -0.127 108.822 108.800 0.249 0.000 2.712 136 G HA2 0.072 4.032 3.960 -0.000 0.000 0.683 136 G HA3 0.072 4.032 3.960 -0.000 0.000 0.683 136 G C 0.662 175.724 174.900 0.271 0.000 1.320 136 G CA -0.067 45.142 45.100 0.182 0.000 0.847 136 G HN 1.184 nan 8.290 nan 0.000 0.553 137 G N -0.720 108.178 108.800 0.164 0.000 2.479 137 G HA2 0.121 4.081 3.960 -0.000 0.000 0.220 137 G HA3 0.121 4.081 3.960 -0.000 0.000 0.220 137 G C 1.916 176.974 174.900 0.263 0.000 1.115 137 G CA 1.796 47.009 45.100 0.189 0.000 0.757 137 G HN 1.509 nan 8.290 nan 0.000 0.560 138 L N 1.167 122.504 121.223 0.191 0.000 2.046 138 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 138 L C 2.020 178.966 176.870 0.126 0.000 1.077 138 L CA 1.912 56.795 54.840 0.072 0.000 0.747 138 L CB -0.501 41.499 42.059 -0.098 0.000 0.896 138 L HN 0.069 nan 8.230 nan 0.000 0.432 139 N N -1.325 117.503 118.700 0.215 0.000 2.520 139 N HA -0.146 4.593 4.740 -0.000 0.000 0.185 139 N C 0.913 176.472 175.510 0.081 0.000 1.068 139 N CA 1.154 54.330 53.050 0.209 0.000 0.911 139 N CB -0.249 38.306 38.487 0.114 0.000 0.961 139 N HN 0.542 nan 8.380 nan 0.000 0.446 140 Y N -0.586 119.823 120.300 0.182 0.000 2.444 140 Y HA 0.246 4.795 4.550 -0.000 0.000 0.249 140 Y C 0.688 176.669 175.900 0.134 0.000 1.134 140 Y CA -0.725 57.460 58.100 0.142 0.000 1.261 140 Y CB -0.017 38.505 38.460 0.103 0.000 1.143 140 Y HN -0.075 nan 8.280 nan 0.000 0.523 141 N N 3.499 122.380 118.700 0.301 0.000 2.431 141 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 141 N C -1.841 173.787 175.510 0.197 0.000 1.184 141 N CA -1.455 51.736 53.050 0.235 0.000 0.943 141 N CB 1.229 39.859 38.487 0.238 0.000 1.080 141 N HN 0.044 nan 8.380 nan 0.000 0.477 142 P HA -0.118 nan 4.420 nan 0.000 0.220 142 P C 1.586 178.923 177.300 0.060 0.000 1.148 142 P CA 0.869 64.018 63.100 0.081 0.000 0.803 142 P CB 0.494 32.232 31.700 0.063 0.000 0.782 143 L N -1.906 119.369 121.223 0.087 0.000 2.056 143 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 143 L C 2.657 179.576 176.870 0.081 0.000 1.078 143 L CA 1.387 56.268 54.840 0.070 0.000 0.749 143 L CB -0.848 41.258 42.059 0.077 0.000 0.901 143 L HN -0.092 nan 8.230 nan 0.000 0.433 144 F N 0.607 120.546 119.950 -0.020 0.000 2.146 144 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 144 F C 2.279 178.055 175.800 -0.041 0.000 1.096 144 F CA 1.341 59.314 58.000 -0.044 0.000 1.275 144 F CB 0.041 39.026 39.000 -0.026 0.000 1.008 144 F HN -0.122 nan 8.300 nan 0.000 0.480 145 I N 0.700 121.174 120.570 -0.159 0.000 2.179 145 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 145 I C 2.620 178.585 176.117 -0.254 0.000 1.088 145 I CA 1.833 62.981 61.300 -0.253 0.000 1.357 145 I CB -0.719 37.232 38.000 -0.082 0.000 1.051 145 I HN 0.305 nan 8.210 nan 0.000 0.409 146 E N 1.660 121.769 120.200 -0.152 0.000 2.072 146 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 146 E C 2.257 178.769 176.600 -0.148 0.000 0.982 146 E CA 1.516 57.842 56.400 -0.124 0.000 0.803 146 E CB -0.403 29.258 29.700 -0.066 0.000 0.755 146 E HN 0.446 nan 8.360 nan 0.000 0.453 147 G N 2.368 111.073 108.800 -0.159 0.000 2.475 147 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 147 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 147 G C 1.714 176.489 174.900 -0.208 0.000 1.125 147 G CA 1.244 46.251 45.100 -0.155 0.000 0.755 147 G HN 0.529 nan 8.290 nan 0.000 0.565 148 I N -3.080 117.277 120.570 -0.355 0.000 3.861 148 I HA 0.532 4.702 4.170 -0.000 0.000 0.329 148 I C 1.354 177.356 176.117 -0.192 0.000 1.321 148 I CA 0.303 61.440 61.300 -0.273 0.000 1.126 148 I CB 0.064 37.818 38.000 -0.411 0.000 1.018 148 I HN 0.175 nan 8.210 nan 0.000 0.407 149 G N 1.872 110.560 108.800 -0.187 0.000 2.136 149 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.242 149 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.242 149 G C -0.056 174.727 174.900 -0.196 0.000 0.989 149 G CA 0.056 45.064 45.100 -0.153 0.000 0.682 149 G HN 0.408 nan 8.290 nan 0.000 0.522 150 L N 1.253 122.320 121.223 -0.260 0.000 2.357 150 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 150 L C 1.468 178.237 176.870 -0.169 0.000 1.080 150 L CA -0.259 54.412 54.840 -0.281 0.000 0.803 150 L CB 1.316 43.137 42.059 -0.396 0.000 1.174 150 L HN 0.384 nan 8.230 nan 0.000 0.443 151 T N -0.537 113.942 114.554 -0.124 0.000 2.824 151 T HA 0.314 4.664 4.350 -0.000 0.000 0.277 151 T C 0.202 174.870 174.700 -0.054 0.000 0.975 151 T CA -0.785 61.272 62.100 -0.071 0.000 0.966 151 T CB 1.205 70.045 68.868 -0.046 0.000 1.054 151 T HN 0.546 nan 8.240 nan 0.000 0.533 152 R N -0.573 119.909 120.500 -0.030 0.000 2.694 152 R HA 0.402 4.742 4.340 -0.000 0.000 0.268 152 R C 1.487 177.785 176.300 -0.004 0.000 1.061 152 R CA 1.206 57.298 56.100 -0.012 0.000 1.133 152 R CB -0.364 29.934 30.300 -0.003 0.000 1.020 152 R HN 1.212 nan 8.270 nan 0.000 0.475 153 G N 1.775 110.580 108.800 0.008 0.000 2.153 153 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 153 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 153 G C -0.346 174.570 174.900 0.025 0.000 0.994 153 G CA 0.314 45.424 45.100 0.017 0.000 0.698 153 G HN 0.578 nan 8.290 nan 0.000 0.521 154 Q N -0.539 119.273 119.800 0.020 0.000 2.333 154 Q HA 0.507 4.847 4.340 -0.000 0.000 0.265 154 Q C 0.195 176.227 176.000 0.054 0.000 0.989 154 Q CA -0.762 55.075 55.803 0.056 0.000 0.842 154 Q CB 1.797 30.549 28.738 0.024 0.000 1.262 154 Q HN 0.390 nan 8.270 nan 0.000 0.451 155 R N 3.503 124.065 120.500 0.104 0.000 2.407 155 R HA 0.441 4.781 4.340 -0.000 0.000 0.303 155 R C -0.922 175.462 176.300 0.139 0.000 0.981 155 R CA -0.465 55.684 56.100 0.082 0.000 0.905 155 R CB 0.754 31.113 30.300 0.098 0.000 1.099 155 R HN 0.624 nan 8.270 nan 0.000 0.459 156 I N 5.631 126.241 120.570 0.067 0.000 2.297 156 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 156 I C 1.084 177.286 176.117 0.142 0.000 1.033 156 I CA -0.452 60.926 61.300 0.129 0.000 1.253 156 I CB 1.818 39.890 38.000 0.119 0.000 1.396 156 I HN 0.553 nan 8.210 nan 0.000 0.476 157 V N 5.469 125.511 119.914 0.213 0.000 2.591 157 V HA 0.169 4.289 4.120 -0.000 0.000 0.249 157 V C 1.060 177.367 176.094 0.355 0.000 1.053 157 V CA 0.981 63.453 62.300 0.287 0.000 1.068 157 V CB -0.440 31.482 31.823 0.166 0.000 0.689 157 V HN 0.932 nan 8.190 nan 0.000 0.462 158 G N -0.833 108.091 108.800 0.207 0.000 2.579 158 G HA2 0.564 4.524 3.960 -0.000 0.000 0.292 158 G HA3 0.564 4.524 3.960 -0.000 0.000 0.292 158 G C -1.626 173.339 174.900 0.108 0.000 1.484 158 G CA -0.718 44.513 45.100 0.219 0.000 0.813 158 G HN 0.008 nan 8.290 nan 0.000 0.515 159 I N 1.256 121.937 120.570 0.185 0.000 2.355 159 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 159 I C -0.673 175.519 176.117 0.125 0.000 0.999 159 I CA -0.834 60.546 61.300 0.133 0.000 1.163 159 I CB 1.679 39.806 38.000 0.211 0.000 1.316 159 I HN 0.104 nan 8.210 nan 0.000 0.454 160 L N 7.010 128.205 121.223 -0.047 0.000 2.290 160 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 160 L C 0.126 176.951 176.870 -0.075 0.000 1.078 160 L CA -0.070 54.751 54.840 -0.032 0.000 0.815 160 L CB -0.019 41.922 42.059 -0.197 0.000 1.162 160 L HN 0.438 nan 8.230 nan 0.000 0.435 161 H N 5.665 124.722 119.070 -0.022 0.000 2.476 161 H HA 0.550 5.106 4.556 -0.000 0.000 0.328 161 H C -0.663 174.590 175.328 -0.126 0.000 1.073 161 H CA -0.512 55.483 56.048 -0.087 0.000 1.229 161 H CB 1.961 31.718 29.762 -0.009 0.000 1.432 161 H HN 0.430 nan 8.280 nan 0.000 0.477 162 I N 1.726 122.069 120.570 -0.378 0.000 2.686 162 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 162 I C 0.239 175.826 176.117 -0.882 0.000 1.114 162 I CA -0.555 60.488 61.300 -0.428 0.000 1.038 162 I CB 2.597 40.506 38.000 -0.152 0.000 1.238 162 I HN 0.738 nan 8.210 nan 0.000 0.420 163 G N 2.981 111.347 108.800 -0.722 0.000 2.328 163 G HA2 0.357 4.317 3.960 -0.000 0.000 0.295 163 G HA3 0.357 4.317 3.960 -0.000 0.000 0.295 163 G C -1.888 173.019 174.900 0.012 0.000 1.413 163 G CA -0.775 44.056 45.100 -0.448 0.000 0.817 163 G HN 0.333 nan 8.290 nan 0.000 0.546 164 Y N -0.408 120.015 120.300 0.205 0.000 2.357 164 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 164 Y C 0.823 176.944 175.900 0.369 0.000 1.260 164 Y CA 0.573 58.792 58.100 0.199 0.000 1.425 164 Y CB 0.804 39.271 38.460 0.013 0.000 1.326 164 Y HN 0.591 nan 8.280 nan 0.000 0.580 165 F N -1.752 118.358 119.950 0.266 0.000 2.626 165 F HA 0.448 4.975 4.527 -0.000 0.000 0.311 165 F C -0.009 175.842 175.800 0.086 0.000 1.088 165 F CA -1.172 56.924 58.000 0.160 0.000 0.949 165 F CB 1.010 40.075 39.000 0.108 0.000 1.322 165 F HN 0.336 nan 8.300 nan 0.000 0.461 166 D N 0.612 121.113 120.400 0.169 0.000 2.121 166 D HA 0.052 4.692 4.640 -0.000 0.000 0.209 166 D C -0.248 176.111 176.300 0.100 0.000 0.981 166 D CA 1.286 55.321 54.000 0.058 0.000 0.875 166 D CB 0.283 41.131 40.800 0.080 0.000 1.016 166 D HN 0.466 nan 8.370 nan 0.000 0.452 167 K N 0.172 120.722 120.400 0.250 0.000 2.259 167 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 167 K C -0.855 175.993 176.600 0.413 0.000 0.936 167 K CA -0.701 55.741 56.287 0.258 0.000 0.810 167 K CB 2.278 34.862 32.500 0.141 0.000 1.143 167 K HN 0.051 nan 8.250 nan 0.000 0.427 168 A N 4.509 127.592 122.820 0.439 0.000 2.450 168 A HA 0.295 4.615 4.320 -0.000 0.000 0.255 168 A C -2.213 175.463 177.584 0.154 0.000 1.096 168 A CA -1.019 51.233 52.037 0.358 0.000 0.778 168 A CB -0.409 18.885 19.000 0.490 0.000 1.031 168 A HN 0.355 nan 8.150 nan 0.000 0.494 169 P HA 0.082 nan 4.420 nan 0.000 0.269 169 P C -0.127 177.182 177.300 0.015 0.000 1.217 169 P CA -0.075 63.029 63.100 0.007 0.000 0.783 169 P CB 0.428 32.099 31.700 -0.048 0.000 0.898 170 E N 0.287 120.489 120.200 0.004 0.000 2.366 170 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 170 E C 0.863 177.447 176.600 -0.026 0.000 1.051 170 E CA 0.008 56.407 56.400 -0.001 0.000 0.884 170 E CB 0.405 30.106 29.700 0.001 0.000 1.006 170 E HN 0.505 nan 8.360 nan 0.000 0.417 171 G N 1.440 110.222 108.800 -0.029 0.000 2.599 171 G HA2 0.184 4.144 3.960 -0.000 0.000 0.264 171 G HA3 0.184 4.144 3.960 -0.000 0.000 0.264 171 G C -0.264 174.613 174.900 -0.040 0.000 1.200 171 G CA -0.297 44.774 45.100 -0.048 0.000 0.896 171 G HN 0.198 nan 8.290 nan 0.000 0.536 172 K N 0.354 120.727 120.400 -0.046 0.000 2.413 172 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 172 K C 0.134 176.712 176.600 -0.036 0.000 0.946 172 K CA -0.527 55.737 56.287 -0.038 0.000 0.823 172 K CB 1.532 34.008 32.500 -0.040 0.000 1.109 172 K HN 0.653 nan 8.250 nan 0.000 0.427 173 A N 4.491 127.294 122.820 -0.028 0.000 2.584 173 A HA 0.010 4.330 4.320 -0.000 0.000 0.239 173 A C 0.218 177.786 177.584 -0.028 0.000 1.043 173 A CA 0.315 52.337 52.037 -0.025 0.000 0.756 173 A CB 0.145 19.133 19.000 -0.019 0.000 0.963 173 A HN 0.587 nan 8.150 nan 0.000 0.511 174 R N 1.541 122.024 120.500 -0.028 0.000 2.560 174 R HA 0.355 4.695 4.340 -0.000 0.000 0.270 174 R C 0.122 176.410 176.300 -0.021 0.000 1.074 174 R CA -0.289 55.794 56.100 -0.027 0.000 1.140 174 R CB -0.024 30.258 30.300 -0.029 0.000 1.073 174 R HN 0.711 nan 8.270 nan 0.000 0.527 175 T N 4.177 118.719 114.554 -0.020 0.000 2.834 175 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 175 T C -2.097 172.595 174.700 -0.013 0.000 0.966 175 T CA -0.910 61.181 62.100 -0.016 0.000 1.141 175 T CB 0.384 69.243 68.868 -0.015 0.000 0.905 175 T HN 0.210 nan 8.240 nan 0.000 0.535 176 P HA 0.059 nan 4.420 nan 0.000 0.261 176 P C 0.971 178.267 177.300 -0.007 0.000 1.183 176 P CA -0.226 62.869 63.100 -0.008 0.000 0.761 176 P CB 0.282 31.978 31.700 -0.007 0.000 0.785 177 I N 4.166 124.733 120.570 -0.006 0.000 2.300 177 I HA -0.295 3.875 4.170 -0.000 0.000 0.252 177 I C 1.933 178.048 176.117 -0.003 0.000 1.119 177 I CA 2.277 63.574 61.300 -0.005 0.000 1.384 177 I CB -0.742 37.257 38.000 -0.003 0.000 1.062 177 I HN 0.452 nan 8.210 nan 0.000 0.426 178 T N -2.665 111.887 114.554 -0.002 0.000 2.946 178 T HA -0.182 4.168 4.350 -0.000 0.000 0.271 178 T C 1.509 176.208 174.700 -0.002 0.000 1.104 178 T CA 1.526 63.624 62.100 -0.002 0.000 1.114 178 T CB -0.610 68.257 68.868 -0.001 0.000 0.867 178 T HN 0.542 nan 8.240 nan 0.000 0.513 179 E N 0.421 120.619 120.200 -0.004 0.000 2.478 179 E HA 0.164 4.514 4.350 -0.000 0.000 0.194 179 E C 0.621 177.218 176.600 -0.004 0.000 1.045 179 E CA 0.257 56.654 56.400 -0.004 0.000 0.868 179 E CB 0.314 30.010 29.700 -0.006 0.000 0.885 179 E HN 0.577 nan 8.360 nan 0.000 0.505 183 I N 2.729 123.301 120.570 0.004 0.000 2.321 183 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 183 I C -0.235 175.885 176.117 0.004 0.000 0.998 183 I CA -0.941 60.362 61.300 0.004 0.000 1.227 183 I CB 0.709 38.711 38.000 0.004 0.000 1.368 183 I HN 0.399 nan 8.210 nan 0.000 0.466 184 I N 6.419 126.992 120.570 0.005 0.000 2.371 184 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 184 I C 0.619 176.739 176.117 0.005 0.000 1.031 184 I CA 0.268 61.571 61.300 0.005 0.000 1.180 184 I CB 0.825 38.828 38.000 0.005 0.000 1.336 184 I HN 0.570 nan 8.210 nan 0.000 0.467 185 E N 3.380 123.583 120.200 0.005 0.000 2.526 185 E HA 0.230 4.580 4.350 -0.000 0.000 0.208 185 E C 1.377 177.980 176.600 0.005 0.000 0.997 185 E CA -0.345 56.058 56.400 0.005 0.000 0.961 185 E CB 0.537 30.239 29.700 0.005 0.000 1.030 185 E HN 0.738 nan 8.360 nan 0.000 0.483 186 G N 0.000 108.803 108.800 0.004 0.000 5.446 186 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 186 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 186 G CA 0.000 45.102 45.100 0.004 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925