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 2z0j_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRLRVDVIPG EHLAYPDVVL VVDVIRATTT AAAFLEAGAE ALYWTPSLES DATA SEQUENCE ALAFKDEDVV LAGETGGLKP PRFDLGNSPR EALSAQVAGR VVVMSTTNGT DATA SEQUENCE KAAHAAARTA KHVLLASLYN AHAAARLARE LATEEVAILC AGKEGRAGLD DATA SEQUENCE DLYTAGVLAE YLGFLGEVEP EDGARVALAV KRAYPDPLEA LSLSAAALAL DATA SEQUENCE KQVGLEADVP FCAQVAKSAA VPVLRGRXXX XLIFKRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 R N 2.079 122.590 120.500 0.019 0.000 2.590 2 R HA 0.430 4.770 4.340 -0.000 0.000 0.274 2 R C -0.942 175.372 176.300 0.023 0.000 1.061 2 R CA -0.263 55.849 56.100 0.020 0.000 1.081 2 R CB 0.573 30.888 30.300 0.024 0.000 0.984 2 R HN 0.469 nan 8.270 nan 0.000 0.448 3 L N 3.247 124.481 121.223 0.019 0.000 2.343 3 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 3 L C -0.754 176.131 176.870 0.025 0.000 0.996 3 L CA -0.260 54.591 54.840 0.018 0.000 0.831 3 L CB 1.340 43.400 42.059 0.001 0.000 1.232 3 L HN 0.580 nan 8.230 nan 0.000 0.413 4 R N 4.033 124.558 120.500 0.042 0.000 2.686 4 R HA 0.879 5.219 4.340 -0.000 0.000 0.286 4 R C -2.021 174.317 176.300 0.063 0.000 0.969 4 R CA -0.660 55.474 56.100 0.057 0.000 0.898 4 R CB 2.139 32.491 30.300 0.086 0.000 1.183 4 R HN 0.482 nan 8.270 nan 0.000 0.456 5 V N 3.206 123.156 119.914 0.060 0.000 2.588 5 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 5 V C -1.186 174.957 176.094 0.083 0.000 1.042 5 V CA -0.863 61.475 62.300 0.062 0.000 0.877 5 V CB 2.058 33.903 31.823 0.037 0.000 0.996 5 V HN 0.783 nan 8.190 nan 0.000 0.425 6 D N 2.393 122.860 120.400 0.111 0.000 2.303 6 D HA 0.306 4.946 4.640 -0.000 0.000 0.236 6 D C 0.990 177.344 176.300 0.090 0.000 1.068 6 D CA -0.276 53.799 54.000 0.124 0.000 0.830 6 D CB 2.135 43.063 40.800 0.213 0.000 1.109 6 D HN 0.396 nan 8.370 nan 0.000 0.496 7 V N 1.465 121.423 119.914 0.073 0.000 2.626 7 V HA 0.029 4.149 4.120 -0.000 0.000 0.252 7 V C 0.870 177.001 176.094 0.062 0.000 1.067 7 V CA 0.998 63.334 62.300 0.060 0.000 1.081 7 V CB -1.043 30.810 31.823 0.051 0.000 0.686 7 V HN 0.553 nan 8.190 nan 0.000 0.468 8 I N -5.465 115.148 120.570 0.071 0.000 3.093 8 I HA 0.746 4.916 4.170 -0.000 0.000 0.308 8 I C -3.210 172.962 176.117 0.092 0.000 1.303 8 I CA -2.644 58.698 61.300 0.071 0.000 0.975 8 I CB 1.540 39.574 38.000 0.057 0.000 1.286 8 I HN -0.222 nan 8.210 nan 0.000 0.459 9 P HA 0.487 nan 4.420 nan 0.000 0.274 9 P C -0.657 176.698 177.300 0.092 0.000 1.246 9 P CA -0.242 62.928 63.100 0.117 0.000 0.795 9 P CB 0.898 32.661 31.700 0.105 0.000 1.006 10 G N -0.322 108.533 108.800 0.093 0.000 2.740 10 G HA2 0.186 4.146 3.960 -0.000 0.000 0.296 10 G HA3 0.186 4.146 3.960 -0.000 0.000 0.296 10 G C 0.312 175.209 174.900 -0.005 0.000 1.439 10 G CA -0.296 44.830 45.100 0.043 0.000 1.066 10 G HN 0.486 nan 8.290 nan 0.000 0.527 11 E N 0.631 120.766 120.200 -0.109 0.000 2.114 11 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 11 E C 1.040 177.451 176.600 -0.315 0.000 1.008 11 E CA 1.535 57.776 56.400 -0.264 0.000 0.810 11 E CB 0.048 29.453 29.700 -0.490 0.000 0.739 11 E HN 0.629 nan 8.360 nan 0.000 0.456 12 H N -0.727 118.354 119.070 0.017 0.000 2.551 12 H HA 0.178 4.734 4.556 -0.000 0.000 0.271 12 H C 0.287 175.587 175.328 -0.047 0.000 0.984 12 H CA 0.026 56.069 56.048 -0.009 0.000 1.164 12 H CB 0.031 29.787 29.762 -0.010 0.000 1.437 12 H HN 0.149 nan 8.280 nan 0.000 0.550 13 L N 1.323 122.552 121.223 0.010 0.000 2.426 13 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 13 L C 0.633 177.333 176.870 -0.283 0.000 1.169 13 L CA -0.390 54.369 54.840 -0.135 0.000 0.836 13 L CB 0.645 42.625 42.059 -0.131 0.000 1.112 13 L HN 0.083 nan 8.230 nan 0.000 0.465 14 A N 3.281 125.843 122.820 -0.431 0.000 2.356 14 A HA 0.773 5.093 4.320 -0.000 0.000 0.323 14 A C -1.555 175.598 177.584 -0.719 0.000 1.119 14 A CA -0.417 51.384 52.037 -0.394 0.000 0.790 14 A CB 1.048 19.952 19.000 -0.161 0.000 1.273 14 A HN 0.560 nan 8.150 nan 0.000 0.452 15 Y N 1.361 121.664 120.300 0.005 0.000 2.326 15 Y HA 0.413 4.963 4.550 -0.000 0.000 0.329 15 Y C -1.669 174.232 175.900 0.001 0.000 0.973 15 Y CA -1.744 56.361 58.100 0.007 0.000 1.162 15 Y CB 2.135 40.601 38.460 0.010 0.000 1.147 15 Y HN 0.583 nan 8.280 nan 0.000 0.456 16 P HA -0.033 nan 4.420 nan 0.000 0.231 16 P C -0.097 177.243 177.300 0.067 0.000 1.168 16 P CA 1.344 64.479 63.100 0.058 0.000 0.779 16 P CB 1.200 32.920 31.700 0.032 0.000 0.844 17 D N -1.210 119.252 120.400 0.102 0.000 3.208 17 D HA 0.113 4.753 4.640 -0.000 0.000 0.138 17 D C -0.601 175.770 176.300 0.118 0.000 1.289 17 D CA -0.094 53.964 54.000 0.096 0.000 1.530 17 D CB 0.254 41.107 40.800 0.088 0.000 1.601 17 D HN -0.345 nan 8.370 nan 0.000 0.238 18 V N 1.552 121.540 119.914 0.124 0.000 2.567 18 V HA 0.531 4.651 4.120 -0.000 0.000 0.289 18 V C -0.088 176.037 176.094 0.051 0.000 1.049 18 V CA -0.500 61.867 62.300 0.113 0.000 0.969 18 V CB 1.522 33.394 31.823 0.083 0.000 0.995 18 V HN 0.232 nan 8.190 nan 0.000 0.471 19 V N 5.986 125.901 119.914 0.003 0.000 2.531 19 V HA 0.453 4.572 4.120 -0.000 0.000 0.301 19 V C -0.402 175.654 176.094 -0.064 0.000 1.034 19 V CA -0.531 61.710 62.300 -0.097 0.000 0.865 19 V CB 1.820 33.472 31.823 -0.284 0.000 0.995 19 V HN 0.634 nan 8.190 nan 0.000 0.424 20 L N 5.261 126.450 121.223 -0.057 0.000 2.262 20 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 20 L C -0.345 176.499 176.870 -0.044 0.000 1.035 20 L CA -0.501 54.318 54.840 -0.036 0.000 0.820 20 L CB 1.631 43.682 42.059 -0.014 0.000 1.204 20 L HN 0.389 nan 8.230 nan 0.000 0.424 21 V N 4.785 124.674 119.914 -0.043 0.000 2.465 21 V HA 0.327 4.446 4.120 -0.000 0.000 0.279 21 V C 0.106 176.212 176.094 0.020 0.000 1.045 21 V CA -0.494 61.797 62.300 -0.017 0.000 0.938 21 V CB 1.880 33.701 31.823 -0.003 0.000 0.986 21 V HN 0.377 nan 8.190 nan 0.000 0.467 22 V N 4.056 124.000 119.914 0.050 0.000 2.444 22 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 22 V C -0.556 175.595 176.094 0.095 0.000 1.022 22 V CA -0.379 61.965 62.300 0.072 0.000 0.850 22 V CB 1.839 33.699 31.823 0.062 0.000 0.992 22 V HN 0.936 nan 8.190 nan 0.000 0.426 23 D N 3.936 124.407 120.400 0.118 0.000 2.405 23 D HA 0.164 4.804 4.640 -0.000 0.000 0.264 23 D C 0.407 176.761 176.300 0.090 0.000 1.240 23 D CA -0.161 53.897 54.000 0.097 0.000 0.893 23 D CB 1.924 42.787 40.800 0.106 0.000 1.198 23 D HN 0.252 nan 8.370 nan 0.000 0.514 24 V N 3.054 123.017 119.914 0.081 0.000 2.548 24 V HA 0.131 4.250 4.120 -0.000 0.000 0.249 24 V C 0.884 177.015 176.094 0.062 0.000 1.055 24 V CA 1.112 63.466 62.300 0.089 0.000 1.065 24 V CB 0.018 31.903 31.823 0.103 0.000 0.681 24 V HN 0.477 nan 8.190 nan 0.000 0.462 25 I N 0.691 121.281 120.570 0.033 0.000 2.428 25 I HA 0.411 4.581 4.170 -0.000 0.000 0.279 25 I C 0.790 176.898 176.117 -0.014 0.000 1.040 25 I CA -0.017 61.286 61.300 0.005 0.000 1.171 25 I CB 0.806 38.802 38.000 -0.008 0.000 1.312 25 I HN 0.086 nan 8.210 nan 0.000 0.470 26 R N 2.819 123.303 120.500 -0.027 0.000 2.568 26 R HA 0.278 4.617 4.340 -0.000 0.000 0.254 26 R C 2.028 178.330 176.300 0.003 0.000 0.925 26 R CA 0.445 56.532 56.100 -0.022 0.000 1.025 26 R CB 0.545 30.803 30.300 -0.070 0.000 1.428 26 R HN 0.649 nan 8.270 nan 0.000 0.573 27 A N 1.427 124.241 122.820 -0.011 0.000 1.896 27 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 27 A C 2.172 179.915 177.584 0.266 0.000 1.206 27 A CA 2.697 54.747 52.037 0.022 0.000 0.647 27 A CB -1.122 17.756 19.000 -0.205 0.000 0.828 27 A HN 0.436 nan 8.150 nan 0.000 0.455 28 T N -4.007 110.710 114.554 0.272 0.000 2.951 28 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 28 T C 1.723 176.533 174.700 0.183 0.000 1.073 28 T CA 1.827 64.078 62.100 0.252 0.000 1.134 28 T CB -0.773 68.188 68.868 0.154 0.000 0.884 28 T HN 0.362 nan 8.240 nan 0.000 0.479 29 T N 2.172 116.819 114.554 0.155 0.000 2.737 29 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 29 T C 2.208 176.957 174.700 0.082 0.000 1.038 29 T CA 1.828 64.024 62.100 0.159 0.000 1.144 29 T CB -0.891 68.049 68.868 0.120 0.000 0.866 29 T HN 0.471 nan 8.240 nan 0.000 0.434 30 T N 1.978 116.538 114.554 0.010 0.000 2.788 30 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 30 T C 2.376 177.127 174.700 0.085 0.000 1.044 30 T CA 1.091 63.132 62.100 -0.098 0.000 1.139 30 T CB -0.508 68.305 68.868 -0.092 0.000 0.867 30 T HN 0.426 nan 8.240 nan 0.000 0.454 31 A N 1.551 124.525 122.820 0.257 0.000 1.877 31 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 31 A C 2.663 180.380 177.584 0.223 0.000 1.186 31 A CA 1.920 54.143 52.037 0.310 0.000 0.620 31 A CB -1.180 17.927 19.000 0.178 0.000 0.822 31 A HN 0.509 nan 8.150 nan 0.000 0.443 32 A N -0.246 122.693 122.820 0.198 0.000 1.902 32 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 32 A C 2.504 180.280 177.584 0.321 0.000 1.181 32 A CA 2.123 54.307 52.037 0.245 0.000 0.623 32 A CB -1.019 18.176 19.000 0.326 0.000 0.818 32 A HN 1.095 nan 8.150 nan 0.000 0.443 33 A N -1.112 121.869 122.820 0.268 0.000 1.902 33 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 33 A C 1.930 179.568 177.584 0.089 0.000 1.181 33 A CA 1.616 53.743 52.037 0.150 0.000 0.623 33 A CB -0.728 18.133 19.000 -0.230 0.000 0.818 33 A HN 0.438 nan 8.150 nan 0.000 0.443 34 F N 0.026 120.037 119.950 0.101 0.000 2.134 34 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 34 F C 2.156 178.010 175.800 0.089 0.000 1.097 34 F CA 1.171 59.219 58.000 0.080 0.000 1.264 34 F CB -0.535 38.514 39.000 0.081 0.000 1.001 34 F HN 0.089 nan 8.300 nan 0.000 0.479 35 L N -0.579 120.821 121.223 0.294 0.000 2.141 35 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 35 L C 2.345 179.308 176.870 0.156 0.000 1.094 35 L CA 1.340 56.293 54.840 0.189 0.000 0.763 35 L CB -0.607 41.538 42.059 0.143 0.000 0.908 35 L HN 0.079 nan 8.230 nan 0.000 0.437 36 E N 1.104 121.409 120.200 0.176 0.000 2.204 36 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 36 E C 1.765 178.448 176.600 0.138 0.000 0.989 36 E CA 1.197 57.688 56.400 0.152 0.000 0.824 36 E CB -0.013 29.821 29.700 0.223 0.000 0.756 36 E HN 0.344 nan 8.360 nan 0.000 0.477 37 A N -0.558 122.356 122.820 0.156 0.000 2.291 37 A HA 0.421 4.741 4.320 -0.000 0.000 0.220 37 A C 1.598 179.256 177.584 0.123 0.000 1.262 37 A CA 0.683 52.801 52.037 0.136 0.000 0.867 37 A CB -0.937 18.153 19.000 0.151 0.000 0.888 37 A HN 0.461 nan 8.150 nan 0.000 0.487 38 G N -1.701 107.167 108.800 0.113 0.000 2.162 38 G HA2 0.032 3.992 3.960 -0.000 0.000 0.260 38 G HA3 0.032 3.992 3.960 -0.000 0.000 0.260 38 G C 0.531 175.485 174.900 0.089 0.000 0.976 38 G CA 0.322 45.475 45.100 0.089 0.000 0.655 38 G HN 1.703 nan 8.290 nan 0.000 0.533 39 A N -0.103 122.787 122.820 0.116 0.000 2.531 39 A HA 0.527 4.847 4.320 -0.000 0.000 0.236 39 A C 1.234 178.862 177.584 0.072 0.000 1.062 39 A CA 1.401 53.490 52.037 0.088 0.000 0.760 39 A CB 0.225 19.282 19.000 0.095 0.000 0.995 39 A HN 0.658 nan 8.150 nan 0.000 0.501 40 E N 1.100 121.331 120.200 0.052 0.000 2.031 40 E HA 0.103 4.452 4.350 -0.000 0.000 0.193 40 E C 0.697 177.346 176.600 0.081 0.000 0.994 40 E CA 1.382 57.817 56.400 0.057 0.000 0.800 40 E CB 0.012 29.739 29.700 0.045 0.000 0.752 40 E HN 0.908 nan 8.360 nan 0.000 0.447 41 A N -0.456 122.423 122.820 0.098 0.000 2.602 41 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 41 A C -1.942 175.747 177.584 0.175 0.000 1.114 41 A CA -0.710 51.425 52.037 0.163 0.000 0.683 41 A CB 1.522 20.681 19.000 0.266 0.000 1.281 41 A HN 0.128 nan 8.150 nan 0.000 0.416 42 L N 0.424 121.802 121.223 0.259 0.000 2.409 42 L HA 0.739 5.079 4.340 -0.000 0.000 0.272 42 L C -2.085 175.062 176.870 0.461 0.000 0.980 42 L CA -0.361 54.643 54.840 0.273 0.000 0.826 42 L CB 1.515 43.704 42.059 0.217 0.000 1.268 42 L HN 0.575 nan 8.230 nan 0.000 0.407 43 Y N 3.542 123.890 120.300 0.080 0.000 2.334 43 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 43 Y C -0.908 175.137 175.900 0.243 0.000 0.960 43 Y CA -0.849 57.292 58.100 0.068 0.000 1.164 43 Y CB 1.253 39.574 38.460 -0.233 0.000 1.155 43 Y HN 0.508 nan 8.280 nan 0.000 0.478 44 W N 3.245 124.670 121.300 0.209 0.000 2.361 44 W HA 0.516 5.176 4.660 0.000 0.000 0.309 44 W C 0.130 176.719 176.519 0.116 0.000 1.122 44 W CA -1.105 56.344 57.345 0.172 0.000 1.208 44 W CB 1.477 31.111 29.460 0.291 0.000 1.246 44 W HN 0.458 nan 8.180 nan 0.000 0.490 45 T N 1.309 115.961 114.554 0.163 0.000 2.908 45 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 45 T C -1.935 172.788 174.700 0.039 0.000 1.034 45 T CA -2.174 59.998 62.100 0.120 0.000 1.010 45 T CB 2.956 71.898 68.868 0.123 0.000 1.068 45 T HN 0.238 nan 8.240 nan 0.000 0.481 46 P HA 0.156 nan 4.420 nan 0.000 0.249 46 P C 0.052 177.349 177.300 -0.006 0.000 1.229 46 P CA -0.044 63.057 63.100 0.002 0.000 0.788 46 P CB 0.039 31.740 31.700 0.001 0.000 1.072 47 S N -2.032 113.681 115.700 0.022 0.000 2.587 47 S HA 0.311 4.781 4.470 -0.000 0.000 0.269 47 S C 0.617 175.266 174.600 0.081 0.000 1.154 47 S CA -0.839 57.377 58.200 0.027 0.000 0.824 47 S CB 0.428 63.648 63.200 0.033 0.000 1.118 47 S HN -0.152 nan 8.310 nan 0.000 0.462 48 L N 1.319 122.590 121.223 0.080 0.000 2.046 48 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 48 L C 2.928 179.954 176.870 0.260 0.000 1.077 48 L CA 1.878 56.848 54.840 0.217 0.000 0.747 48 L CB -0.666 41.458 42.059 0.107 0.000 0.896 48 L HN 0.896 nan 8.230 nan 0.000 0.432 49 E N 0.450 120.740 120.200 0.150 0.000 2.077 49 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 49 E C 2.059 178.736 176.600 0.128 0.000 0.989 49 E CA 1.847 58.320 56.400 0.122 0.000 0.800 49 E CB -0.625 29.120 29.700 0.075 0.000 0.746 49 E HN 0.575 nan 8.360 nan 0.000 0.452 50 S N 1.187 116.970 115.700 0.139 0.000 2.453 50 S HA 0.160 4.630 4.470 -0.000 0.000 0.231 50 S C 2.185 176.972 174.600 0.311 0.000 1.005 50 S CA 0.718 59.027 58.200 0.182 0.000 0.949 50 S CB -0.096 63.202 63.200 0.163 0.000 0.774 50 S HN 0.442 nan 8.310 nan 0.000 0.510 51 A N 1.910 124.886 122.820 0.260 0.000 1.930 51 A HA 0.330 4.650 4.320 -0.000 0.000 0.215 51 A C 2.149 179.852 177.584 0.198 0.000 1.176 51 A CA 0.605 52.789 52.037 0.245 0.000 0.632 51 A CB -0.692 18.439 19.000 0.220 0.000 0.819 51 A HN 0.476 nan 8.150 nan 0.000 0.445 52 L N -0.414 120.867 121.223 0.096 0.000 2.187 52 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 52 L C 2.830 179.718 176.870 0.030 0.000 1.100 52 L CA 0.809 55.627 54.840 -0.036 0.000 0.765 52 L CB -0.428 41.628 42.059 -0.004 0.000 0.904 52 L HN 0.438 nan 8.230 nan 0.000 0.437 53 A N -0.760 122.114 122.820 0.091 0.000 2.234 53 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 53 A C 1.494 178.978 177.584 -0.168 0.000 1.167 53 A CA 1.305 53.314 52.037 -0.048 0.000 0.698 53 A CB -0.616 18.320 19.000 -0.106 0.000 0.779 53 A HN 0.433 nan 8.150 nan 0.000 0.475 54 F N -0.658 119.249 119.950 -0.072 0.000 2.682 54 F HA 0.143 4.670 4.527 -0.000 0.000 0.308 54 F C 1.932 177.657 175.800 -0.124 0.000 1.093 54 F CA 0.272 58.219 58.000 -0.088 0.000 1.244 54 F CB 0.211 39.149 39.000 -0.104 0.000 1.052 54 F HN 0.301 nan 8.300 nan 0.000 0.573 55 K N 0.082 120.488 120.400 0.011 0.000 2.057 55 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 55 K C 0.975 177.549 176.600 -0.043 0.000 1.049 55 K CA 1.999 58.252 56.287 -0.056 0.000 0.931 55 K CB -0.471 31.966 32.500 -0.105 0.000 0.714 55 K HN 0.067 nan 8.250 nan 0.000 0.440 56 D N 1.543 121.918 120.400 -0.042 0.000 2.265 56 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 56 D C 0.187 176.468 176.300 -0.031 0.000 0.977 56 D CA 1.015 54.991 54.000 -0.040 0.000 0.871 56 D CB 0.041 40.812 40.800 -0.047 0.000 0.925 56 D HN 0.510 nan 8.370 nan 0.000 0.485 57 E N 0.521 120.709 120.200 -0.019 0.000 2.280 57 E HA 0.101 4.451 4.350 -0.000 0.000 0.264 57 E C -0.332 176.254 176.600 -0.024 0.000 1.064 57 E CA -0.679 55.715 56.400 -0.010 0.000 0.900 57 E CB 0.841 30.553 29.700 0.020 0.000 1.123 57 E HN -0.194 nan 8.360 nan 0.000 0.418 58 D N 1.934 122.317 120.400 -0.029 0.000 2.489 58 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 58 D C -1.093 175.161 176.300 -0.077 0.000 1.212 58 D CA -0.046 53.928 54.000 -0.043 0.000 1.058 58 D CB -0.454 40.328 40.800 -0.031 0.000 1.098 58 D HN 0.264 nan 8.370 nan 0.000 0.509 59 V N -0.109 119.749 119.914 -0.095 0.000 3.188 59 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 59 V C -0.549 175.461 176.094 -0.140 0.000 1.232 59 V CA -1.048 61.159 62.300 -0.155 0.000 1.043 59 V CB 1.835 33.523 31.823 -0.225 0.000 1.068 59 V HN -0.087 nan 8.190 nan 0.000 0.439 60 V N 2.777 122.589 119.914 -0.169 0.000 2.427 60 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 60 V C -0.117 175.879 176.094 -0.164 0.000 1.034 60 V CA -0.412 61.806 62.300 -0.137 0.000 0.893 60 V CB 1.305 33.050 31.823 -0.131 0.000 0.982 60 V HN 0.749 nan 8.190 nan 0.000 0.452 61 L N 4.326 125.481 121.223 -0.113 0.000 2.317 61 L HA 0.864 5.204 4.340 -0.000 0.000 0.281 61 L C 0.087 177.053 176.870 0.160 0.000 1.024 61 L CA -0.464 54.321 54.840 -0.092 0.000 0.810 61 L CB 1.765 43.611 42.059 -0.356 0.000 1.240 61 L HN 0.726 nan 8.230 nan 0.000 0.427 62 A N 2.178 125.163 122.820 0.275 0.000 2.356 62 A HA 0.959 5.279 4.320 -0.000 0.000 0.310 62 A C -0.267 177.467 177.584 0.250 0.000 1.075 62 A CA -0.224 51.999 52.037 0.310 0.000 0.746 62 A CB 1.789 20.934 19.000 0.242 0.000 1.221 62 A HN 0.812 nan 8.150 nan 0.000 0.443 63 G N 0.234 108.990 108.800 -0.073 0.000 2.466 63 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 63 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 63 G C -1.640 172.980 174.900 -0.467 0.000 1.460 63 G CA -0.138 44.683 45.100 -0.466 0.000 0.791 63 G HN 0.920 nan 8.290 nan 0.000 0.505 64 E N -1.023 118.941 120.200 -0.393 0.000 2.388 64 E HA 0.645 4.994 4.350 -0.000 0.000 0.280 64 E C -1.812 174.656 176.600 -0.220 0.000 1.019 64 E CA -0.602 55.634 56.400 -0.272 0.000 0.806 64 E CB 2.335 31.929 29.700 -0.176 0.000 1.246 64 E HN 0.446 nan 8.360 nan 0.000 0.443 65 T N 1.062 115.516 114.554 -0.167 0.000 3.109 65 T HA 0.486 4.836 4.350 -0.000 0.000 0.311 65 T C 0.099 174.746 174.700 -0.088 0.000 1.011 65 T CA 0.180 62.207 62.100 -0.121 0.000 1.026 65 T CB 1.304 70.104 68.868 -0.113 0.000 1.047 65 T HN 0.865 nan 8.240 nan 0.000 0.448 66 G N 1.878 110.634 108.800 -0.073 0.000 2.283 66 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.280 66 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.280 66 G C 1.194 176.060 174.900 -0.057 0.000 1.029 66 G CA 0.903 45.968 45.100 -0.057 0.000 0.840 66 G HN 2.021 nan 8.290 nan 0.000 0.505 67 G N -2.274 106.485 108.800 -0.068 0.000 2.184 67 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.264 67 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.264 67 G C 0.285 175.146 174.900 -0.065 0.000 0.975 67 G CA 0.730 45.791 45.100 -0.065 0.000 0.642 67 G HN 1.454 nan 8.290 nan 0.000 0.536 68 L N 0.168 121.348 121.223 -0.071 0.000 2.346 68 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 68 L C 0.598 177.413 176.870 -0.091 0.000 1.006 68 L CA -1.092 53.709 54.840 -0.064 0.000 0.817 68 L CB 1.911 43.941 42.059 -0.049 0.000 1.272 68 L HN 0.147 nan 8.230 nan 0.000 0.421 69 K N 3.295 123.650 120.400 -0.075 0.000 2.270 69 K HA 0.384 4.704 4.320 -0.000 0.000 0.276 69 K C -2.470 174.087 176.600 -0.073 0.000 1.023 69 K CA -1.181 55.049 56.287 -0.094 0.000 0.955 69 K CB 1.067 33.554 32.500 -0.022 0.000 0.975 69 K HN 0.213 nan 8.250 nan 0.000 0.471 70 P HA 0.224 nan 4.420 nan 0.000 0.278 70 P C -2.361 175.048 177.300 0.181 0.000 1.258 70 P CA -1.553 61.548 63.100 0.001 0.000 0.811 70 P CB 0.623 32.281 31.700 -0.070 0.000 1.063 71 P HA -0.193 nan 4.420 nan 0.000 0.212 71 P C 0.950 178.330 177.300 0.133 0.000 1.174 71 P CA 1.821 64.994 63.100 0.122 0.000 0.934 71 P CB -0.176 31.572 31.700 0.081 0.000 0.791 72 R N -2.040 118.535 120.500 0.125 0.000 2.377 72 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 72 R C 0.183 176.428 176.300 -0.090 0.000 1.075 72 R CA 0.253 56.350 56.100 -0.005 0.000 1.035 72 R CB -0.832 29.423 30.300 -0.075 0.000 0.857 72 R HN 0.246 nan 8.270 nan 0.000 0.475 73 F N 0.294 120.244 119.950 -0.001 0.000 2.379 73 F HA 0.127 4.653 4.527 -0.000 0.000 0.332 73 F C 1.439 177.238 175.800 -0.002 0.000 1.096 73 F CA -0.673 57.325 58.000 -0.003 0.000 1.105 73 F CB 1.031 40.028 39.000 -0.005 0.000 1.189 73 F HN -0.175 nan 8.300 nan 0.000 0.515 74 D N 1.298 121.794 120.400 0.160 0.000 2.259 74 D HA 0.129 4.769 4.640 -0.000 0.000 0.216 74 D C 0.354 176.727 176.300 0.122 0.000 0.961 74 D CA 1.145 55.205 54.000 0.100 0.000 0.878 74 D CB 0.449 41.276 40.800 0.045 0.000 1.009 74 D HN 0.205 nan 8.370 nan 0.000 0.490 75 L N -0.461 120.862 121.223 0.166 0.000 2.283 75 L HA 0.562 4.902 4.340 -0.000 0.000 0.259 75 L C 0.803 177.743 176.870 0.116 0.000 1.027 75 L CA -1.024 53.901 54.840 0.142 0.000 0.828 75 L CB 2.193 44.378 42.059 0.210 0.000 1.380 75 L HN -0.100 nan 8.230 nan 0.000 0.425 76 G N -0.764 108.063 108.800 0.045 0.000 2.641 76 G HA2 0.201 4.161 3.960 -0.000 0.000 0.239 76 G HA3 0.201 4.161 3.960 -0.000 0.000 0.239 76 G C 0.059 174.951 174.900 -0.014 0.000 1.402 76 G CA -0.391 44.696 45.100 -0.022 0.000 1.046 76 G HN 0.630 nan 8.290 nan 0.000 0.565 77 N N -0.085 118.573 118.700 -0.070 0.000 2.251 77 N HA 0.096 4.836 4.740 -0.000 0.000 0.217 77 N C 0.451 175.876 175.510 -0.142 0.000 1.124 77 N CA -0.099 52.903 53.050 -0.079 0.000 0.843 77 N CB 0.939 39.367 38.487 -0.098 0.000 1.024 77 N HN 0.285 nan 8.380 nan 0.000 0.501 78 S N 2.439 118.037 115.700 -0.170 0.000 2.531 78 S HA 0.176 4.646 4.470 -0.000 0.000 0.279 78 S C -1.164 173.190 174.600 -0.409 0.000 1.305 78 S CA -1.175 56.877 58.200 -0.248 0.000 1.058 78 S CB 1.157 64.231 63.200 -0.210 0.000 0.899 78 S HN 0.061 nan 8.310 nan 0.000 0.493 79 P HA -0.094 nan 4.420 nan 0.000 0.221 79 P C 1.367 177.970 177.300 -1.162 0.000 1.150 79 P CA 0.652 63.223 63.100 -0.883 0.000 0.800 79 P CB 0.080 31.197 31.700 -0.972 0.000 0.787 80 R N 0.865 120.725 120.500 -1.067 0.000 2.092 80 R HA -0.129 4.210 4.340 -0.000 0.000 0.231 80 R C 2.361 178.434 176.300 -0.378 0.000 1.119 80 R CA 1.354 57.042 56.100 -0.687 0.000 0.970 80 R CB -0.393 29.719 30.300 -0.313 0.000 0.864 80 R HN 0.122 nan 8.270 nan 0.000 0.440 81 E N 0.051 120.046 120.200 -0.341 0.000 2.051 81 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 81 E C 1.789 178.231 176.600 -0.262 0.000 0.991 81 E CA 1.283 57.551 56.400 -0.220 0.000 0.799 81 E CB -0.131 29.461 29.700 -0.180 0.000 0.748 81 E HN 0.433 nan 8.360 nan 0.000 0.449 82 A N 1.318 123.843 122.820 -0.491 0.000 1.883 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 82 A C 2.185 179.521 177.584 -0.414 0.000 1.186 82 A CA 1.505 53.061 52.037 -0.801 0.000 0.624 82 A CB -0.825 17.189 19.000 -1.644 0.000 0.822 82 A HN 0.405 nan 8.150 nan 0.000 0.444 83 L N -0.381 120.644 121.223 -0.329 0.000 2.261 83 L HA -0.046 4.294 4.340 -0.000 0.000 0.216 83 L C 1.838 178.696 176.870 -0.020 0.000 1.114 83 L CA 2.229 57.013 54.840 -0.095 0.000 0.777 83 L CB -0.169 41.891 42.059 0.002 0.000 0.910 83 L HN 0.233 nan 8.230 nan 0.000 0.440 84 S N -0.744 114.925 115.700 -0.053 0.000 2.539 84 S HA 0.443 4.913 4.470 -0.000 0.000 0.221 84 S C 0.770 175.381 174.600 0.018 0.000 0.987 84 S CA 0.082 58.279 58.200 -0.005 0.000 0.929 84 S CB 0.007 63.197 63.200 -0.015 0.000 0.832 84 S HN 0.494 nan 8.310 nan 0.000 0.492 85 A N 1.384 124.227 122.820 0.037 0.000 2.351 85 A HA 0.415 4.735 4.320 -0.000 0.000 0.257 85 A C 0.251 177.894 177.584 0.098 0.000 1.087 85 A CA -0.238 51.854 52.037 0.091 0.000 0.798 85 A CB 0.255 19.372 19.000 0.195 0.000 1.033 85 A HN 0.146 nan 8.150 nan 0.000 0.488 86 Q N 1.562 121.409 119.800 0.078 0.000 2.678 86 Q HA 0.248 4.588 4.340 -0.000 0.000 0.222 86 Q C 0.696 176.736 176.000 0.067 0.000 1.281 86 Q CA 0.140 55.981 55.803 0.063 0.000 0.994 86 Q CB 0.328 29.091 28.738 0.042 0.000 1.452 86 Q HN 0.803 nan 8.270 nan 0.000 0.570 87 V N -2.033 117.937 119.914 0.092 0.000 3.477 87 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 87 V C 0.807 176.940 176.094 0.065 0.000 1.433 87 V CA -0.355 61.992 62.300 0.078 0.000 1.052 87 V CB 0.168 32.072 31.823 0.136 0.000 0.895 87 V HN 0.356 nan 8.190 nan 0.000 0.438 88 A N 1.327 124.186 122.820 0.066 0.000 2.548 88 A HA 0.469 4.789 4.320 -0.000 0.000 0.247 88 A C 1.724 179.332 177.584 0.039 0.000 1.067 88 A CA 1.003 53.074 52.037 0.057 0.000 0.757 88 A CB -0.881 18.150 19.000 0.051 0.000 0.996 88 A HN 2.069 nan 8.150 nan 0.000 0.504 89 G N 2.367 111.190 108.800 0.038 0.000 2.168 89 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 89 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 89 G C 0.368 175.278 174.900 0.016 0.000 0.977 89 G CA 0.729 45.846 45.100 0.027 0.000 0.659 89 G HN 0.948 nan 8.290 nan 0.000 0.533 90 R N -0.838 119.668 120.500 0.010 0.000 2.828 90 R HA 0.657 4.997 4.340 -0.000 0.000 0.264 90 R C -0.445 175.829 176.300 -0.045 0.000 1.022 90 R CA -0.839 55.250 56.100 -0.020 0.000 1.021 90 R CB 1.858 32.142 30.300 -0.028 0.000 1.163 90 R HN 0.073 nan 8.270 nan 0.000 0.494 91 V N 2.199 122.057 119.914 -0.093 0.000 2.383 91 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 91 V C -0.079 175.864 176.094 -0.251 0.000 1.036 91 V CA -0.597 61.608 62.300 -0.159 0.000 0.889 91 V CB 1.585 33.261 31.823 -0.246 0.000 0.985 91 V HN 0.399 nan 8.190 nan 0.000 0.459 92 V N 5.931 125.683 119.914 -0.270 0.000 2.435 92 V HA 0.416 4.536 4.120 -0.000 0.000 0.290 92 V C -0.098 175.806 176.094 -0.318 0.000 1.030 92 V CA -0.596 61.467 62.300 -0.395 0.000 0.881 92 V CB 1.946 33.314 31.823 -0.759 0.000 0.983 92 V HN 0.592 nan 8.190 nan 0.000 0.445 93 V N 6.372 126.099 119.914 -0.312 0.000 2.328 93 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 93 V C 0.046 176.085 176.094 -0.091 0.000 1.021 93 V CA -0.228 61.925 62.300 -0.244 0.000 0.838 93 V CB 1.239 32.820 31.823 -0.403 0.000 0.999 93 V HN 0.815 nan 8.190 nan 0.000 0.447 94 M N 3.573 123.182 119.600 0.015 0.000 2.205 94 M HA 0.378 4.858 4.480 -0.000 0.000 0.344 94 M C 0.110 176.370 176.300 -0.067 0.000 1.085 94 M CA -0.069 55.240 55.300 0.016 0.000 1.001 94 M CB 1.870 34.496 32.600 0.042 0.000 1.626 94 M HN 0.621 nan 8.290 nan 0.000 0.442 95 S N 2.380 118.056 115.700 -0.040 0.000 2.438 95 S HA 0.496 4.965 4.470 -0.000 0.000 0.293 95 S C -0.609 173.856 174.600 -0.225 0.000 1.141 95 S CA -0.294 57.858 58.200 -0.080 0.000 1.080 95 S CB 0.594 63.808 63.200 0.025 0.000 0.978 95 S HN 0.765 nan 8.310 nan 0.000 0.479 96 T N 3.625 117.992 114.554 -0.311 0.000 3.143 96 T HA 0.352 4.702 4.350 -0.000 0.000 0.312 96 T C 0.898 175.448 174.700 -0.249 0.000 0.986 96 T CA -0.510 61.368 62.100 -0.369 0.000 1.024 96 T CB 1.093 69.539 68.868 -0.703 0.000 1.030 96 T HN 0.555 nan 8.240 nan 0.000 0.448 97 T N 3.778 118.237 114.554 -0.158 0.000 2.732 97 T HA -0.042 4.308 4.350 -0.000 0.000 0.261 97 T C 1.966 176.632 174.700 -0.058 0.000 1.040 97 T CA 0.978 63.026 62.100 -0.086 0.000 1.145 97 T CB -0.136 68.695 68.868 -0.062 0.000 0.866 97 T HN 0.624 nan 8.240 nan 0.000 0.427 98 N N 0.863 119.526 118.700 -0.063 0.000 2.354 98 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 98 N C 2.187 177.702 175.510 0.009 0.000 1.021 98 N CA 0.936 53.977 53.050 -0.016 0.000 0.887 98 N CB -0.374 38.106 38.487 -0.012 0.000 0.974 98 N HN 0.454 nan 8.380 nan 0.000 0.437 99 G N 0.630 109.383 108.800 -0.078 0.000 2.404 99 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 99 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 99 G C 1.594 176.640 174.900 0.243 0.000 1.174 99 G CA 1.097 46.183 45.100 -0.022 0.000 0.780 99 G HN 0.230 nan 8.290 nan 0.000 0.537 100 T N 0.643 115.249 114.554 0.087 0.000 2.812 100 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 100 T C 2.349 177.199 174.700 0.250 0.000 1.042 100 T CA 1.270 63.543 62.100 0.288 0.000 1.140 100 T CB -0.109 68.848 68.868 0.148 0.000 0.870 100 T HN 0.268 nan 8.240 nan 0.000 0.445 101 K N 1.154 121.643 120.400 0.148 0.000 2.097 101 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 101 K C 2.568 179.280 176.600 0.186 0.000 1.049 101 K CA 1.211 57.587 56.287 0.149 0.000 0.933 101 K CB -0.215 32.336 32.500 0.086 0.000 0.717 101 K HN 0.274 nan 8.250 nan 0.000 0.442 102 A N 1.283 124.211 122.820 0.180 0.000 1.872 102 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 102 A C 2.363 180.053 177.584 0.177 0.000 1.187 102 A CA 1.605 53.739 52.037 0.161 0.000 0.614 102 A CB -0.711 18.375 19.000 0.143 0.000 0.826 102 A HN 0.305 nan 8.150 nan 0.000 0.442 103 A N -1.037 121.946 122.820 0.272 0.000 1.933 103 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 103 A C 2.025 179.740 177.584 0.218 0.000 1.175 103 A CA 2.165 54.359 52.037 0.261 0.000 0.628 103 A CB -0.851 18.408 19.000 0.432 0.000 0.814 103 A HN 0.735 nan 8.150 nan 0.000 0.444 104 H N -0.056 119.110 119.070 0.160 0.000 2.353 104 H HA 0.063 4.619 4.556 -0.000 0.000 0.300 104 H C 2.220 177.601 175.328 0.088 0.000 1.090 104 H CA 1.784 57.898 56.048 0.109 0.000 1.327 104 H CB -0.268 29.559 29.762 0.108 0.000 1.383 104 H HN 0.389 nan 8.280 nan 0.000 0.508 105 A N 0.711 123.590 122.820 0.099 0.000 1.877 105 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 105 A C 2.609 180.248 177.584 0.092 0.000 1.186 105 A CA 1.898 53.980 52.037 0.076 0.000 0.620 105 A CB -1.363 17.720 19.000 0.138 0.000 0.822 105 A HN 0.595 nan 8.150 nan 0.000 0.443 106 A N -0.211 122.631 122.820 0.037 0.000 1.902 106 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 106 A C 2.459 180.043 177.584 0.001 0.000 1.181 106 A CA 2.001 53.998 52.037 -0.066 0.000 0.623 106 A CB -0.991 17.876 19.000 -0.222 0.000 0.818 106 A HN 1.135 nan 8.150 nan 0.000 0.443 107 A N -0.478 122.319 122.820 -0.038 0.000 2.070 107 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 107 A C 2.143 179.676 177.584 -0.085 0.000 1.159 107 A CA 1.476 53.471 52.037 -0.069 0.000 0.656 107 A CB -0.523 18.425 19.000 -0.086 0.000 0.800 107 A HN 0.570 nan 8.150 nan 0.000 0.453 108 R N -0.260 120.182 120.500 -0.097 0.000 2.152 108 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 108 R C 1.606 177.894 176.300 -0.020 0.000 1.117 108 R CA 2.064 58.114 56.100 -0.084 0.000 0.981 108 R CB -0.078 30.175 30.300 -0.078 0.000 0.870 108 R HN 0.644 nan 8.270 nan 0.000 0.451 109 T N -4.678 109.896 114.554 0.033 0.000 3.029 109 T HA 0.400 4.750 4.350 -0.000 0.000 0.256 109 T C 0.402 175.135 174.700 0.055 0.000 0.914 109 T CA 0.050 62.176 62.100 0.044 0.000 0.880 109 T CB 0.241 69.146 68.868 0.061 0.000 1.246 109 T HN 0.189 nan 8.240 nan 0.000 0.523 110 A N 1.847 124.713 122.820 0.077 0.000 2.425 110 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 110 A C 1.258 178.812 177.584 -0.051 0.000 1.077 110 A CA -0.241 51.825 52.037 0.048 0.000 0.781 110 A CB 0.382 19.394 19.000 0.020 0.000 1.020 110 A HN 0.406 nan 8.150 nan 0.000 0.494 111 K N -0.023 120.324 120.400 -0.088 0.000 2.167 111 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 111 K C -0.156 176.091 176.600 -0.587 0.000 1.052 111 K CA 0.964 57.073 56.287 -0.296 0.000 0.956 111 K CB -0.018 32.328 32.500 -0.258 0.000 0.735 111 K HN 0.787 nan 8.250 nan 0.000 0.451 112 H N -0.879 118.185 119.070 -0.011 0.000 2.894 112 H HA 0.286 4.842 4.556 -0.000 0.000 0.367 112 H C -1.311 174.001 175.328 -0.027 0.000 1.144 112 H CA -0.714 55.321 56.048 -0.022 0.000 1.180 112 H CB 2.085 31.836 29.762 -0.019 0.000 1.758 112 H HN -0.276 nan 8.280 nan 0.000 0.541 113 V N 4.338 124.305 119.914 0.088 0.000 2.443 113 V HA 0.241 4.361 4.120 -0.000 0.000 0.293 113 V C -0.675 175.479 176.094 0.099 0.000 1.021 113 V CA -0.625 61.709 62.300 0.058 0.000 0.848 113 V CB 1.552 33.399 31.823 0.040 0.000 0.998 113 V HN 0.354 nan 8.190 nan 0.000 0.424 114 L N 5.523 126.776 121.223 0.049 0.000 2.346 114 L HA 0.603 4.943 4.340 -0.000 0.000 0.274 114 L C -0.286 176.553 176.870 -0.052 0.000 1.007 114 L CA -0.339 54.511 54.840 0.016 0.000 0.818 114 L CB 1.857 43.910 42.059 -0.009 0.000 1.284 114 L HN 0.433 nan 8.230 nan 0.000 0.424 115 L N 2.891 124.033 121.223 -0.135 0.000 2.265 115 L HA 0.773 5.113 4.340 -0.000 0.000 0.289 115 L C -0.001 176.818 176.870 -0.086 0.000 1.033 115 L CA -0.448 54.263 54.840 -0.216 0.000 0.814 115 L CB 1.241 43.002 42.059 -0.497 0.000 1.203 115 L HN 0.741 nan 8.230 nan 0.000 0.423 116 A N 2.945 125.749 122.820 -0.028 0.000 2.355 116 A HA 0.910 5.230 4.320 -0.000 0.000 0.324 116 A C -0.297 177.328 177.584 0.069 0.000 1.117 116 A CA -0.384 51.666 52.037 0.021 0.000 0.785 116 A CB 1.759 20.771 19.000 0.019 0.000 1.254 116 A HN 0.699 nan 8.150 nan 0.000 0.453 117 S N 0.451 116.213 115.700 0.103 0.000 2.705 117 S HA 0.554 5.024 4.470 -0.000 0.000 0.280 117 S C 0.479 175.179 174.600 0.166 0.000 1.174 117 S CA -0.686 57.602 58.200 0.148 0.000 0.823 117 S CB 0.345 63.666 63.200 0.201 0.000 1.162 117 S HN 0.506 nan 8.310 nan 0.000 0.487 118 L N -0.124 121.214 121.223 0.191 0.000 2.093 118 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 118 L C 2.400 179.393 176.870 0.205 0.000 1.085 118 L CA 1.643 56.603 54.840 0.200 0.000 0.755 118 L CB -0.620 41.561 42.059 0.203 0.000 0.904 118 L HN 0.841 nan 8.230 nan 0.000 0.435 119 Y N 2.036 122.380 120.300 0.073 0.000 2.151 119 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 119 Y C 1.864 177.790 175.900 0.043 0.000 1.166 119 Y CA 2.069 60.191 58.100 0.036 0.000 1.163 119 Y CB -0.427 38.080 38.460 0.078 0.000 0.974 119 Y HN 0.454 nan 8.280 nan 0.000 0.511 120 N N -0.848 117.857 118.700 0.010 0.000 2.338 120 N HA 0.342 5.082 4.740 -0.000 0.000 0.251 120 N C 1.232 176.726 175.510 -0.027 0.000 1.199 120 N CA 0.411 53.400 53.050 -0.101 0.000 0.879 120 N CB 0.409 38.850 38.487 -0.077 0.000 1.159 120 N HN 0.195 nan 8.380 nan 0.000 0.514 121 A N 0.816 123.666 122.820 0.050 0.000 1.933 121 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 121 A C 2.099 179.651 177.584 -0.055 0.000 1.175 121 A CA 1.501 53.590 52.037 0.087 0.000 0.628 121 A CB -0.902 18.255 19.000 0.263 0.000 0.814 121 A HN 0.560 nan 8.150 nan 0.000 0.444 122 H N -0.059 118.822 119.070 -0.315 0.000 2.333 122 H HA 0.140 4.696 4.556 -0.000 0.000 0.302 122 H C 2.191 177.302 175.328 -0.363 0.000 1.075 122 H CA 1.650 57.295 56.048 -0.672 0.000 1.348 122 H CB -0.372 29.057 29.762 -0.554 0.000 1.393 122 H HN 0.359 nan 8.280 nan 0.000 0.509 123 A N 0.766 123.431 122.820 -0.259 0.000 1.933 123 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 123 A C 2.604 180.067 177.584 -0.201 0.000 1.175 123 A CA 1.828 53.715 52.037 -0.250 0.000 0.628 123 A CB -1.267 17.640 19.000 -0.154 0.000 0.814 123 A HN 0.592 nan 8.150 nan 0.000 0.444 124 A N -0.157 122.577 122.820 -0.144 0.000 1.873 124 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 124 A C 2.524 180.043 177.584 -0.107 0.000 1.186 124 A CA 2.033 54.012 52.037 -0.097 0.000 0.616 124 A CB -1.059 17.913 19.000 -0.046 0.000 0.823 124 A HN 1.053 nan 8.150 nan 0.000 0.442 125 A N -0.236 122.508 122.820 -0.127 0.000 1.902 125 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 125 A C 2.254 179.752 177.584 -0.144 0.000 1.181 125 A CA 1.585 53.563 52.037 -0.098 0.000 0.623 125 A CB -0.471 18.495 19.000 -0.057 0.000 0.818 125 A HN 0.547 nan 8.150 nan 0.000 0.443 126 R N -1.293 119.054 120.500 -0.256 0.000 2.081 126 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 126 R C 2.113 178.318 176.300 -0.159 0.000 1.131 126 R CA 1.431 57.389 56.100 -0.237 0.000 0.960 126 R CB -0.538 29.552 30.300 -0.349 0.000 0.856 126 R HN 0.481 nan 8.270 nan 0.000 0.436 127 L N 0.735 121.866 121.223 -0.153 0.000 2.083 127 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 127 L C 2.198 178.997 176.870 -0.118 0.000 1.083 127 L CA 1.836 56.599 54.840 -0.127 0.000 0.752 127 L CB -0.567 41.422 42.059 -0.115 0.000 0.899 127 L HN 0.127 nan 8.230 nan 0.000 0.433 128 A N -0.395 122.367 122.820 -0.096 0.000 1.902 128 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 128 A C 2.546 180.091 177.584 -0.064 0.000 1.181 128 A CA 1.730 53.724 52.037 -0.072 0.000 0.623 128 A CB -0.643 18.333 19.000 -0.040 0.000 0.818 128 A HN 0.503 nan 8.150 nan 0.000 0.443 129 R N -0.124 120.341 120.500 -0.059 0.000 2.081 129 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 129 R C 1.980 178.248 176.300 -0.053 0.000 1.131 129 R CA 1.784 57.859 56.100 -0.042 0.000 0.960 129 R CB -0.296 29.982 30.300 -0.035 0.000 0.856 129 R HN 0.668 nan 8.270 nan 0.000 0.436 130 E N 0.176 120.330 120.200 -0.076 0.000 2.110 130 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 130 E C 1.957 178.501 176.600 -0.093 0.000 0.988 130 E CA 1.336 57.689 56.400 -0.078 0.000 0.804 130 E CB 0.013 29.658 29.700 -0.091 0.000 0.745 130 E HN 0.393 nan 8.360 nan 0.000 0.458 131 L N 0.303 121.445 121.223 -0.136 0.000 2.270 131 L HA 0.100 4.440 4.340 -0.000 0.000 0.210 131 L C 1.196 178.017 176.870 -0.082 0.000 1.104 131 L CA -0.242 54.480 54.840 -0.197 0.000 0.804 131 L CB -0.093 41.696 42.059 -0.449 0.000 0.937 131 L HN -0.023 nan 8.230 nan 0.000 0.450 132 A N -0.013 122.784 122.820 -0.037 0.000 2.351 132 A HA 0.369 4.689 4.320 -0.000 0.000 0.257 132 A C 1.023 178.620 177.584 0.021 0.000 1.087 132 A CA 0.476 52.524 52.037 0.018 0.000 0.798 132 A CB 0.302 19.313 19.000 0.018 0.000 1.033 132 A HN 0.346 nan 8.150 nan 0.000 0.488 133 T N -2.602 111.974 114.554 0.037 0.000 2.980 133 T HA 0.171 4.521 4.350 -0.000 0.000 0.252 133 T C 0.844 175.560 174.700 0.026 0.000 0.962 133 T CA 0.651 62.768 62.100 0.028 0.000 0.932 133 T CB -0.076 68.810 68.868 0.031 0.000 1.188 133 T HN 0.805 nan 8.240 nan 0.000 0.500 134 E N 0.557 120.777 120.200 0.033 0.000 2.535 134 E HA 0.333 4.683 4.350 -0.000 0.000 0.216 134 E C 0.341 176.961 176.600 0.034 0.000 0.845 134 E CA -0.343 56.075 56.400 0.029 0.000 1.306 134 E CB 0.804 30.520 29.700 0.028 0.000 1.291 134 E HN 0.478 nan 8.360 nan 0.000 0.635 135 E N 0.646 120.872 120.200 0.044 0.000 2.381 135 E HA 0.337 4.687 4.350 -0.000 0.000 0.286 135 E C -1.960 174.675 176.600 0.057 0.000 0.960 135 E CA -0.714 55.716 56.400 0.050 0.000 0.793 135 E CB 2.616 32.353 29.700 0.062 0.000 1.225 135 E HN 0.013 nan 8.360 nan 0.000 0.420 136 V N 2.638 122.580 119.914 0.048 0.000 2.384 136 V HA 0.733 4.852 4.120 -0.000 0.000 0.287 136 V C -0.180 175.947 176.094 0.055 0.000 1.020 136 V CA -0.318 62.008 62.300 0.044 0.000 0.850 136 V CB 1.078 32.915 31.823 0.024 0.000 0.987 136 V HN 0.724 nan 8.190 nan 0.000 0.436 137 A N 6.255 129.116 122.820 0.068 0.000 2.337 137 A HA 0.915 5.235 4.320 -0.000 0.000 0.329 137 A C -0.766 176.831 177.584 0.021 0.000 1.146 137 A CA -0.564 51.526 52.037 0.087 0.000 0.800 137 A CB 0.863 19.994 19.000 0.218 0.000 1.220 137 A HN 0.763 nan 8.150 nan 0.000 0.472 138 I N 2.170 122.758 120.570 0.029 0.000 2.389 138 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 138 I C -0.884 175.238 176.117 0.007 0.000 0.999 138 I CA -0.594 60.708 61.300 0.003 0.000 1.129 138 I CB 1.774 39.784 38.000 0.017 0.000 1.288 138 I HN 0.529 nan 8.210 nan 0.000 0.444 139 L N 7.877 129.077 121.223 -0.039 0.000 2.276 139 L HA 0.495 4.834 4.340 -0.000 0.000 0.286 139 L C -0.577 176.305 176.870 0.020 0.000 1.024 139 L CA -0.154 54.675 54.840 -0.019 0.000 0.826 139 L CB 0.719 42.697 42.059 -0.135 0.000 1.211 139 L HN 0.625 nan 8.230 nan 0.000 0.422 140 C N 4.384 123.712 119.300 0.047 0.000 2.514 140 C HA 0.539 4.999 4.460 -0.000 0.000 0.392 140 C C 1.860 176.887 174.990 0.061 0.000 1.294 140 C CA 0.029 59.079 59.018 0.054 0.000 1.957 140 C CB 0.303 28.075 27.740 0.054 0.000 2.541 140 C HN 1.021 nan 8.230 nan 0.000 0.569 141 A N 3.214 126.073 122.820 0.065 0.000 1.968 141 A HA 0.410 4.730 4.320 -0.000 0.000 0.217 141 A C 1.592 179.206 177.584 0.050 0.000 1.169 141 A CA 1.438 53.515 52.037 0.067 0.000 0.638 141 A CB -1.092 17.952 19.000 0.073 0.000 0.812 141 A HN 1.901 nan 8.150 nan 0.000 0.446 142 G N -0.725 108.100 108.800 0.043 0.000 2.574 142 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.282 142 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.282 142 G C 0.029 174.941 174.900 0.020 0.000 1.257 142 G CA 0.513 45.633 45.100 0.032 0.000 0.956 142 G HN 0.995 nan 8.290 nan 0.000 0.560 143 K N 0.399 120.808 120.400 0.016 0.000 2.656 143 K HA 0.448 4.768 4.320 -0.000 0.000 0.253 143 K C -0.158 176.447 176.600 0.008 0.000 1.002 143 K CA 0.129 56.420 56.287 0.006 0.000 0.880 143 K CB 0.646 33.145 32.500 -0.002 0.000 1.232 143 K HN 0.747 nan 8.250 nan 0.000 0.456 144 E N 2.324 122.529 120.200 0.008 0.000 2.269 144 E HA -0.277 4.073 4.350 -0.000 0.000 0.223 144 E C 0.549 177.158 176.600 0.015 0.000 1.244 144 E CA 1.177 57.583 56.400 0.010 0.000 0.713 144 E CB -1.289 28.413 29.700 0.003 0.000 1.178 144 E HN 1.113 nan 8.360 nan 0.000 0.370 145 G N -0.476 108.337 108.800 0.022 0.000 2.176 145 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.253 145 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.253 145 G C 0.180 175.096 174.900 0.026 0.000 0.979 145 G CA 0.322 45.437 45.100 0.026 0.000 0.641 145 G HN 0.298 nan 8.290 nan 0.000 0.530 146 R N 0.158 120.672 120.500 0.023 0.000 2.670 146 R HA 0.726 5.066 4.340 -0.000 0.000 0.289 146 R C 0.410 176.725 176.300 0.025 0.000 0.965 146 R CA -0.102 56.012 56.100 0.023 0.000 0.899 146 R CB 1.729 32.039 30.300 0.017 0.000 1.173 146 R HN 0.471 nan 8.270 nan 0.000 0.456 147 A N 1.155 123.992 122.820 0.029 0.000 2.351 147 A HA 0.568 4.887 4.320 -0.000 0.000 0.257 147 A C 0.143 177.744 177.584 0.028 0.000 1.087 147 A CA -0.150 51.907 52.037 0.033 0.000 0.798 147 A CB 0.658 19.681 19.000 0.038 0.000 1.033 147 A HN 0.765 nan 8.150 nan 0.000 0.488 148 G N 0.011 108.829 108.800 0.030 0.000 2.415 148 G HA2 0.464 4.424 3.960 -0.000 0.000 0.327 148 G HA3 0.464 4.424 3.960 -0.000 0.000 0.327 148 G C 0.473 175.390 174.900 0.029 0.000 1.182 148 G CA -0.403 44.710 45.100 0.023 0.000 0.924 148 G HN 0.864 nan 8.290 nan 0.000 0.470 149 L N 1.825 123.057 121.223 0.014 0.000 2.042 149 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 149 L C 2.501 179.386 176.870 0.024 0.000 1.076 149 L CA 2.794 57.641 54.840 0.011 0.000 0.749 149 L CB -0.302 41.731 42.059 -0.044 0.000 0.893 149 L HN 0.708 nan 8.230 nan 0.000 0.432 150 D N -1.609 118.792 120.400 0.002 0.000 2.097 150 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 150 D C 1.557 177.915 176.300 0.096 0.000 0.989 150 D CA 1.585 55.602 54.000 0.027 0.000 0.827 150 D CB -0.756 40.040 40.800 -0.006 0.000 0.966 150 D HN 0.354 nan 8.370 nan 0.000 0.456 151 D N 0.421 120.864 120.400 0.071 0.000 2.117 151 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 151 D C 2.411 178.759 176.300 0.081 0.000 0.982 151 D CA 0.404 54.450 54.000 0.077 0.000 0.828 151 D CB -0.253 40.583 40.800 0.059 0.000 0.967 151 D HN 0.265 nan 8.370 nan 0.000 0.464 152 L N -0.224 121.047 121.223 0.079 0.000 2.093 152 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 152 L C 2.416 179.329 176.870 0.071 0.000 1.085 152 L CA 0.756 55.637 54.840 0.069 0.000 0.755 152 L CB -0.361 41.740 42.059 0.070 0.000 0.904 152 L HN 0.058 nan 8.230 nan 0.000 0.435 153 Y N 0.754 121.064 120.300 0.016 0.000 2.181 153 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 153 Y C 2.592 178.507 175.900 0.026 0.000 1.146 153 Y CA 2.211 60.325 58.100 0.023 0.000 1.164 153 Y CB -0.381 38.069 38.460 -0.016 0.000 0.982 153 Y HN 0.053 nan 8.280 nan 0.000 0.515 154 T N 0.585 115.200 114.554 0.101 0.000 2.746 154 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 154 T C 2.110 176.797 174.700 -0.021 0.000 1.039 154 T CA 1.381 63.516 62.100 0.058 0.000 1.142 154 T CB -0.749 68.198 68.868 0.131 0.000 0.866 154 T HN 0.496 nan 8.240 nan 0.000 0.444 155 A N 1.325 124.141 122.820 -0.007 0.000 1.972 155 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 155 A C 2.590 180.134 177.584 -0.066 0.000 1.169 155 A CA 1.809 53.837 52.037 -0.014 0.000 0.635 155 A CB -1.257 17.747 19.000 0.006 0.000 0.810 155 A HN 0.517 nan 8.150 nan 0.000 0.446 156 G N -0.744 107.974 108.800 -0.136 0.000 2.408 156 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 156 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 156 G C 1.480 176.231 174.900 -0.250 0.000 1.150 156 G CA 1.091 46.076 45.100 -0.191 0.000 0.776 156 G HN 0.299 nan 8.290 nan 0.000 0.542 157 V N 0.953 120.679 119.914 -0.313 0.000 2.343 157 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 157 V C 2.926 178.954 176.094 -0.110 0.000 1.051 157 V CA 1.498 63.632 62.300 -0.276 0.000 1.036 157 V CB -0.406 31.296 31.823 -0.202 0.000 0.654 157 V HN 0.344 nan 8.190 nan 0.000 0.451 158 L N 0.119 121.354 121.223 0.020 0.000 2.017 158 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 158 L C 2.744 179.653 176.870 0.065 0.000 1.073 158 L CA 1.680 56.602 54.840 0.136 0.000 0.745 158 L CB -0.880 41.229 42.059 0.084 0.000 0.894 158 L HN 0.341 nan 8.230 nan 0.000 0.432 159 A N -0.167 122.635 122.820 -0.030 0.000 1.940 159 A HA -0.267 4.052 4.320 -0.000 0.000 0.219 159 A C 2.210 179.706 177.584 -0.147 0.000 1.176 159 A CA 2.024 54.021 52.037 -0.067 0.000 0.631 159 A CB -0.478 18.474 19.000 -0.080 0.000 0.814 159 A HN 0.418 nan 8.150 nan 0.000 0.446 160 E N -1.230 118.826 120.200 -0.241 0.000 2.072 160 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 160 E C 1.664 177.980 176.600 -0.473 0.000 0.985 160 E CA 1.305 57.420 56.400 -0.474 0.000 0.801 160 E CB -0.403 29.006 29.700 -0.485 0.000 0.750 160 E HN 0.654 nan 8.360 nan 0.000 0.452 161 Y N 0.448 120.661 120.300 -0.145 0.000 2.128 161 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 161 Y C 2.135 178.044 175.900 0.015 0.000 1.154 161 Y CA 1.440 59.565 58.100 0.041 0.000 1.149 161 Y CB -0.544 37.987 38.460 0.119 0.000 0.976 161 Y HN 0.073 nan 8.280 nan 0.000 0.505 162 L N -1.223 120.088 121.223 0.147 0.000 2.079 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 162 L C 2.515 179.402 176.870 0.028 0.000 1.081 162 L CA 1.475 56.357 54.840 0.071 0.000 0.752 162 L CB -0.978 41.101 42.059 0.033 0.000 0.896 162 L HN 0.310 nan 8.230 nan 0.000 0.433 163 G N -1.458 107.296 108.800 -0.077 0.000 2.572 163 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 163 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 163 G C 1.187 176.093 174.900 0.010 0.000 1.133 163 G CA -0.044 45.002 45.100 -0.090 0.000 0.791 163 G HN 0.181 nan 8.290 nan 0.000 0.538 164 F N 0.375 120.361 119.950 0.060 0.000 2.416 164 F HA 0.324 4.850 4.527 -0.000 0.000 0.296 164 F C 2.288 178.129 175.800 0.067 0.000 1.099 164 F CA -0.006 58.030 58.000 0.060 0.000 1.427 164 F CB -0.150 38.896 39.000 0.077 0.000 1.079 164 F HN 0.042 nan 8.300 nan 0.000 0.536 165 L N -1.464 119.916 121.223 0.261 0.000 2.446 165 L HA 0.315 4.655 4.340 -0.000 0.000 0.219 165 L C 1.060 177.992 176.870 0.103 0.000 1.116 165 L CA 0.416 55.355 54.840 0.164 0.000 0.844 165 L CB -0.353 41.787 42.059 0.135 0.000 0.970 165 L HN 0.168 nan 8.230 nan 0.000 0.457 166 G N -0.957 107.899 108.800 0.093 0.000 2.495 166 G HA2 0.255 4.215 3.960 -0.000 0.000 0.294 166 G HA3 0.255 4.215 3.960 -0.000 0.000 0.294 166 G C -1.570 173.359 174.900 0.049 0.000 1.397 166 G CA -0.687 44.448 45.100 0.059 0.000 0.790 166 G HN -0.106 nan 8.290 nan 0.000 0.486 167 E N -0.585 119.636 120.200 0.035 0.000 2.338 167 E HA 0.448 4.798 4.350 -0.000 0.000 0.272 167 E C 0.066 176.677 176.600 0.018 0.000 1.029 167 E CA -0.282 56.134 56.400 0.027 0.000 0.872 167 E CB 1.790 31.503 29.700 0.022 0.000 1.015 167 E HN 0.649 nan 8.360 nan 0.000 0.417 168 V N 0.124 120.044 119.914 0.010 0.000 2.962 168 V HA 0.549 4.669 4.120 -0.000 0.000 0.313 168 V C -0.894 175.200 176.094 0.001 0.000 1.099 168 V CA -1.047 61.255 62.300 0.003 0.000 0.971 168 V CB 2.125 33.942 31.823 -0.009 0.000 1.028 168 V HN 0.503 nan 8.190 nan 0.000 0.430 169 E N 4.260 124.462 120.200 0.003 0.000 2.255 169 E HA 0.491 4.841 4.350 -0.000 0.000 0.245 169 E C -2.767 173.834 176.600 0.002 0.000 0.909 169 E CA -1.683 54.719 56.400 0.003 0.000 0.747 169 E CB 1.606 31.310 29.700 0.006 0.000 1.215 169 E HN 0.735 nan 8.360 nan 0.000 0.424 170 P HA 0.080 nan 4.420 nan 0.000 0.278 170 P C -0.469 176.832 177.300 0.002 0.000 1.238 170 P CA -0.452 62.646 63.100 -0.003 0.000 0.794 170 P CB 1.323 33.014 31.700 -0.015 0.000 0.955 171 E N 1.247 121.452 120.200 0.007 0.000 2.803 171 E HA 0.213 4.563 4.350 -0.000 0.000 0.250 171 E C 0.408 177.014 176.600 0.009 0.000 1.102 171 E CA -0.240 56.166 56.400 0.010 0.000 1.017 171 E CB -0.666 29.043 29.700 0.014 0.000 1.346 171 E HN 0.100 nan 8.360 nan 0.000 0.532 172 D N -0.153 120.254 120.400 0.012 0.000 2.116 172 D HA -0.087 4.553 4.640 -0.000 0.000 0.193 172 D C 1.834 178.143 176.300 0.015 0.000 0.998 172 D CA 2.243 56.250 54.000 0.012 0.000 0.836 172 D CB -0.736 40.073 40.800 0.014 0.000 0.951 172 D HN 0.619 nan 8.370 nan 0.000 0.449 173 G N 0.360 109.173 108.800 0.023 0.000 2.418 173 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 173 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 173 G C 1.670 176.581 174.900 0.018 0.000 1.158 173 G CA 1.176 46.292 45.100 0.028 0.000 0.771 173 G HN 0.405 nan 8.290 nan 0.000 0.545 174 A N 0.678 123.506 122.820 0.013 0.000 1.930 174 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 174 A C 2.439 180.014 177.584 -0.015 0.000 1.175 174 A CA 1.493 53.528 52.037 -0.003 0.000 0.627 174 A CB -0.339 18.658 19.000 -0.005 0.000 0.815 174 A HN 0.359 nan 8.150 nan 0.000 0.443 175 R N -0.750 119.744 120.500 -0.009 0.000 2.092 175 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 175 R C 1.998 178.294 176.300 -0.006 0.000 1.119 175 R CA 1.374 57.467 56.100 -0.012 0.000 0.970 175 R CB -0.493 29.803 30.300 -0.006 0.000 0.864 175 R HN 0.392 nan 8.270 nan 0.000 0.440 176 V N 0.955 120.872 119.914 0.005 0.000 2.358 176 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 176 V C 2.418 178.521 176.094 0.015 0.000 1.047 176 V CA 1.947 64.255 62.300 0.015 0.000 1.035 176 V CB -0.578 31.260 31.823 0.024 0.000 0.658 176 V HN 0.392 nan 8.190 nan 0.000 0.452 177 A N -0.366 122.456 122.820 0.003 0.000 1.898 177 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 177 A C 2.204 179.763 177.584 -0.041 0.000 1.181 177 A CA 1.620 53.651 52.037 -0.010 0.000 0.620 177 A CB -0.504 18.485 19.000 -0.019 0.000 0.819 177 A HN 0.491 nan 8.150 nan 0.000 0.442 178 L N -0.768 120.424 121.223 -0.053 0.000 2.083 178 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 178 L C 3.085 179.927 176.870 -0.047 0.000 1.083 178 L CA 1.013 55.805 54.840 -0.079 0.000 0.752 178 L CB -0.485 41.525 42.059 -0.082 0.000 0.899 178 L HN 0.443 nan 8.230 nan 0.000 0.433 179 A N -0.434 122.376 122.820 -0.016 0.000 1.933 179 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 179 A C 2.321 179.927 177.584 0.037 0.000 1.175 179 A CA 1.737 53.775 52.037 0.002 0.000 0.628 179 A CB -0.756 18.249 19.000 0.009 0.000 0.814 179 A HN 0.198 nan 8.150 nan 0.000 0.444 180 V N 0.829 120.786 119.914 0.072 0.000 2.295 180 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 180 V C 2.664 178.914 176.094 0.260 0.000 1.049 180 V CA 2.241 64.656 62.300 0.192 0.000 1.024 180 V CB -0.639 31.297 31.823 0.188 0.000 0.648 180 V HN 0.636 nan 8.190 nan 0.000 0.447 181 K N 0.919 121.337 120.400 0.031 0.000 2.057 181 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 181 K C 2.228 178.869 176.600 0.070 0.000 1.049 181 K CA 1.688 57.889 56.287 -0.144 0.000 0.931 181 K CB -0.272 32.002 32.500 -0.378 0.000 0.714 181 K HN 0.386 nan 8.250 nan 0.000 0.440 182 R N -0.151 120.359 120.500 0.017 0.000 2.237 182 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 182 R C 2.125 178.427 176.300 0.003 0.000 1.080 182 R CA 0.825 56.932 56.100 0.012 0.000 0.995 182 R CB -0.138 30.152 30.300 -0.018 0.000 0.875 182 R HN 0.223 nan 8.270 nan 0.000 0.462 183 A N -0.137 122.674 122.820 -0.015 0.000 2.123 183 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 183 A C -0.013 177.293 177.584 -0.465 0.000 1.152 183 A CA 0.541 52.429 52.037 -0.248 0.000 0.728 183 A CB 0.206 18.992 19.000 -0.357 0.000 0.814 183 A HN 0.219 nan 8.150 nan 0.000 0.464 184 Y N -1.177 119.203 120.300 0.134 0.000 2.526 184 Y HA 0.354 4.904 4.550 -0.000 0.000 0.328 184 Y C -2.042 173.941 175.900 0.139 0.000 0.995 184 Y CA -2.014 56.146 58.100 0.102 0.000 1.304 184 Y CB 1.411 39.895 38.460 0.041 0.000 1.096 184 Y HN 0.085 nan 8.280 nan 0.000 0.499 185 P HA -0.146 nan 4.420 nan 0.000 0.216 185 P C 0.043 177.420 177.300 0.129 0.000 1.150 185 P CA 1.421 64.597 63.100 0.126 0.000 0.837 185 P CB 0.383 32.121 31.700 0.064 0.000 0.786 186 D N -1.090 119.369 120.400 0.099 0.000 2.329 186 D HA 0.093 4.733 4.640 -0.000 0.000 0.232 186 D C -1.562 174.701 176.300 -0.063 0.000 1.088 186 D CA -2.715 51.307 54.000 0.038 0.000 0.835 186 D CB 1.063 41.873 40.800 0.018 0.000 1.078 186 D HN -0.046 nan 8.370 nan 0.000 0.495 187 P HA -0.169 nan 4.420 nan 0.000 0.218 187 P C 1.558 178.639 177.300 -0.364 0.000 1.148 187 P CA 0.367 63.225 63.100 -0.402 0.000 0.822 187 P CB 0.421 32.100 31.700 -0.033 0.000 0.784 188 L N 0.346 121.466 121.223 -0.172 0.000 2.201 188 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 188 L C 2.414 179.186 176.870 -0.163 0.000 1.105 188 L CA 1.686 56.442 54.840 -0.141 0.000 0.775 188 L CB -1.225 40.791 42.059 -0.071 0.000 0.913 188 L HN -0.068 nan 8.230 nan 0.000 0.440 189 E N -0.513 119.595 120.200 -0.153 0.000 2.047 189 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 189 E C 2.115 178.529 176.600 -0.310 0.000 0.987 189 E CA 1.095 57.419 56.400 -0.126 0.000 0.799 189 E CB -0.131 29.585 29.700 0.027 0.000 0.752 189 E HN 0.566 nan 8.360 nan 0.000 0.449 190 A N 0.815 123.290 122.820 -0.576 0.000 1.883 190 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 190 A C 2.112 179.397 177.584 -0.498 0.000 1.186 190 A CA 1.290 52.797 52.037 -0.884 0.000 0.624 190 A CB -0.637 17.700 19.000 -1.106 0.000 0.822 190 A HN 0.295 nan 8.150 nan 0.000 0.444 191 L N -0.087 120.906 121.223 -0.383 0.000 2.093 191 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 191 L C 2.752 179.529 176.870 -0.155 0.000 1.085 191 L CA 2.082 56.794 54.840 -0.213 0.000 0.755 191 L CB -0.597 41.372 42.059 -0.149 0.000 0.904 191 L HN 0.301 nan 8.230 nan 0.000 0.435 192 S N -0.793 114.817 115.700 -0.150 0.000 2.423 192 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 192 S C 1.851 176.396 174.600 -0.092 0.000 1.014 192 S CA 0.853 58.994 58.200 -0.099 0.000 0.965 192 S CB -0.232 62.921 63.200 -0.079 0.000 0.785 192 S HN 0.330 nan 8.310 nan 0.000 0.495 193 L N 1.759 122.906 121.223 -0.127 0.000 2.492 193 L HA 0.093 4.433 4.340 -0.000 0.000 0.223 193 L C 1.247 178.065 176.870 -0.087 0.000 1.132 193 L CA -0.079 54.703 54.840 -0.097 0.000 0.850 193 L CB -0.382 41.608 42.059 -0.114 0.000 0.966 193 L HN 0.250 nan 8.230 nan 0.000 0.454 194 S N -0.259 115.378 115.700 -0.104 0.000 2.585 194 S HA 0.284 4.754 4.470 -0.000 0.000 0.273 194 S C 1.391 175.963 174.600 -0.047 0.000 1.339 194 S CA -0.113 58.043 58.200 -0.074 0.000 1.028 194 S CB 1.766 64.922 63.200 -0.074 0.000 0.906 194 S HN 0.172 nan 8.310 nan 0.000 0.528 195 A N 2.653 125.454 122.820 -0.032 0.000 1.940 195 A HA 0.080 4.399 4.320 -0.000 0.000 0.219 195 A C 2.400 179.967 177.584 -0.028 0.000 1.176 195 A CA 1.895 53.917 52.037 -0.025 0.000 0.631 195 A CB -1.643 17.347 19.000 -0.016 0.000 0.814 195 A HN 1.399 nan 8.150 nan 0.000 0.446 196 A N -0.255 122.548 122.820 -0.028 0.000 1.902 196 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 196 A C 2.488 180.051 177.584 -0.035 0.000 1.181 196 A CA 1.993 54.013 52.037 -0.030 0.000 0.623 196 A CB -0.937 18.049 19.000 -0.024 0.000 0.818 196 A HN 1.057 nan 8.150 nan 0.000 0.443 197 A N -0.304 122.492 122.820 -0.040 0.000 1.930 197 A HA 0.006 4.325 4.320 -0.000 0.000 0.217 197 A C 2.131 179.693 177.584 -0.037 0.000 1.175 197 A CA 1.396 53.408 52.037 -0.041 0.000 0.627 197 A CB -0.548 18.422 19.000 -0.051 0.000 0.815 197 A HN 0.467 nan 8.150 nan 0.000 0.443 198 L N -0.869 120.333 121.223 -0.035 0.000 2.141 198 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 198 L C 3.035 179.888 176.870 -0.029 0.000 1.094 198 L CA 0.903 55.725 54.840 -0.030 0.000 0.763 198 L CB -0.479 41.565 42.059 -0.026 0.000 0.908 198 L HN 0.436 nan 8.230 nan 0.000 0.437 199 A N 0.069 122.871 122.820 -0.031 0.000 1.930 199 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 199 A C 2.234 179.796 177.584 -0.036 0.000 1.175 199 A CA 1.221 53.239 52.037 -0.032 0.000 0.627 199 A CB -0.513 18.466 19.000 -0.034 0.000 0.815 199 A HN 0.357 nan 8.150 nan 0.000 0.443 200 L N -0.843 120.357 121.223 -0.039 0.000 2.109 200 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 200 L C 2.587 179.435 176.870 -0.037 0.000 1.086 200 L CA 1.657 56.472 54.840 -0.042 0.000 0.760 200 L CB -0.424 41.608 42.059 -0.044 0.000 0.910 200 L HN 0.444 nan 8.230 nan 0.000 0.437 201 K N -0.206 120.174 120.400 -0.032 0.000 2.147 201 K HA -0.195 4.124 4.320 -0.000 0.000 0.205 201 K C 2.192 178.776 176.600 -0.027 0.000 1.049 201 K CA 1.030 57.300 56.287 -0.028 0.000 0.936 201 K CB 0.144 32.629 32.500 -0.026 0.000 0.722 201 K HN 0.233 nan 8.250 nan 0.000 0.446 202 Q N 0.105 119.888 119.800 -0.027 0.000 2.135 202 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 202 Q C 1.796 177.780 176.000 -0.027 0.000 0.981 202 Q CA 1.596 57.383 55.803 -0.026 0.000 0.856 202 Q CB -0.010 28.713 28.738 -0.025 0.000 0.902 202 Q HN 0.395 nan 8.270 nan 0.000 0.425 203 V N -3.737 116.158 119.914 -0.032 0.000 3.249 203 V HA 0.523 4.643 4.120 -0.000 0.000 0.338 203 V C 0.954 177.027 176.094 -0.035 0.000 1.363 203 V CA 0.420 62.699 62.300 -0.035 0.000 1.205 203 V CB -0.189 31.609 31.823 -0.042 0.000 1.164 203 V HN 0.319 nan 8.190 nan 0.000 0.458 204 G N 1.210 109.992 108.800 -0.031 0.000 2.168 204 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 204 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 204 G C 0.300 175.179 174.900 -0.034 0.000 0.997 204 G CA 0.735 45.818 45.100 -0.029 0.000 0.708 204 G HN 0.626 nan 8.290 nan 0.000 0.520 205 L N 0.801 122.000 121.223 -0.040 0.000 2.818 205 L HA 0.192 4.532 4.340 -0.000 0.000 0.243 205 L C 2.337 179.181 176.870 -0.043 0.000 1.185 205 L CA 0.442 55.255 54.840 -0.047 0.000 0.988 205 L CB 0.066 42.090 42.059 -0.058 0.000 1.292 205 L HN 0.455 nan 8.230 nan 0.000 0.519 206 E N 1.108 121.288 120.200 -0.034 0.000 2.267 206 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 206 E C 1.747 178.334 176.600 -0.022 0.000 0.998 206 E CA 1.392 57.775 56.400 -0.029 0.000 0.830 206 E CB 0.010 29.695 29.700 -0.025 0.000 0.751 206 E HN 0.412 nan 8.360 nan 0.000 0.491 207 A N 1.493 124.300 122.820 -0.022 0.000 2.172 207 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 207 A C 1.503 179.086 177.584 -0.002 0.000 1.154 207 A CA 1.317 53.348 52.037 -0.010 0.000 0.701 207 A CB -0.225 18.768 19.000 -0.012 0.000 0.789 207 A HN 0.081 nan 8.150 nan 0.000 0.465 208 D N -0.421 119.964 120.400 -0.026 0.000 2.312 208 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 208 D C 1.933 178.246 176.300 0.023 0.000 0.964 208 D CA 0.841 54.821 54.000 -0.033 0.000 0.877 208 D CB -0.029 40.721 40.800 -0.084 0.000 0.924 208 D HN 0.269 nan 8.370 nan 0.000 0.515 209 V N 1.439 121.358 119.914 0.009 0.000 2.307 209 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 209 V C -0.655 175.456 176.094 0.029 0.000 1.045 209 V CA 1.487 63.792 62.300 0.010 0.000 1.024 209 V CB -1.408 30.404 31.823 -0.019 0.000 0.651 209 V HN 0.139 nan 8.190 nan 0.000 0.449 210 P HA -0.152 nan 4.420 nan 0.000 0.218 210 P C 1.670 178.989 177.300 0.032 0.000 1.149 210 P CA 1.254 64.365 63.100 0.018 0.000 0.817 210 P CB -0.099 31.608 31.700 0.013 0.000 0.785 211 F N 0.109 120.019 119.950 -0.066 0.000 2.102 211 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 211 F C 1.886 177.628 175.800 -0.097 0.000 1.105 211 F CA 1.381 59.321 58.000 -0.100 0.000 1.239 211 F CB -0.883 38.024 39.000 -0.155 0.000 0.991 211 F HN -0.098 nan 8.300 nan 0.000 0.474 212 C N 0.410 119.848 119.300 0.230 0.000 2.437 212 C HA 0.066 4.526 4.460 -0.000 0.000 0.283 212 C C 2.909 177.947 174.990 0.080 0.000 1.424 212 C CA 0.883 59.994 59.018 0.156 0.000 1.782 212 C CB -2.090 25.713 27.740 0.104 0.000 1.833 212 C HN 0.563 nan 8.230 nan 0.000 0.532 213 A N -0.411 122.426 122.820 0.030 0.000 2.218 213 A HA 0.045 4.365 4.320 -0.000 0.000 0.209 213 A C 0.958 178.555 177.584 0.023 0.000 1.168 213 A CA 0.160 52.205 52.037 0.014 0.000 0.804 213 A CB -0.267 18.717 19.000 -0.028 0.000 0.834 213 A HN 0.733 nan 8.150 nan 0.000 0.482 214 Q N 0.032 119.824 119.800 -0.014 0.000 2.361 214 Q HA 0.337 4.677 4.340 -0.000 0.000 0.276 214 Q C -0.991 175.058 176.000 0.081 0.000 1.022 214 Q CA 0.114 55.913 55.803 -0.007 0.000 0.898 214 Q CB 1.195 29.881 28.738 -0.087 0.000 1.246 214 Q HN 0.196 nan 8.270 nan 0.000 0.410 215 V N 1.700 121.661 119.914 0.077 0.000 2.409 215 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 215 V C 0.199 176.343 176.094 0.083 0.000 1.020 215 V CA -0.086 62.284 62.300 0.116 0.000 0.848 215 V CB 1.024 32.930 31.823 0.139 0.000 0.990 215 V HN 0.972 nan 8.190 nan 0.000 0.430 216 A N 4.058 126.918 122.820 0.067 0.000 2.846 216 A HA -0.216 4.103 4.320 -0.000 0.000 0.287 216 A C 1.379 178.921 177.584 -0.070 0.000 1.469 216 A CA 1.354 53.395 52.037 0.008 0.000 0.757 216 A CB -1.484 17.558 19.000 0.070 0.000 1.033 216 A HN 0.939 nan 8.150 nan 0.000 0.516 217 K N 0.359 120.665 120.400 -0.158 0.000 2.323 217 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 217 K C 0.804 177.221 176.600 -0.306 0.000 1.043 217 K CA 1.372 57.555 56.287 -0.174 0.000 0.997 217 K CB 0.173 32.625 32.500 -0.080 0.000 0.807 217 K HN 0.817 nan 8.250 nan 0.000 0.497 218 S N -1.117 114.250 115.700 -0.556 0.000 2.503 218 S HA 0.674 5.144 4.470 -0.000 0.000 0.301 218 S C -0.069 174.365 174.600 -0.277 0.000 1.087 218 S CA -0.439 57.468 58.200 -0.488 0.000 1.042 218 S CB 1.653 64.345 63.200 -0.846 0.000 1.043 218 S HN 0.188 nan 8.310 nan 0.000 0.489 219 A N 2.966 125.688 122.820 -0.162 0.000 2.345 219 A HA 0.645 4.965 4.320 -0.000 0.000 0.225 219 A C 0.866 178.397 177.584 -0.087 0.000 1.243 219 A CA 0.172 52.141 52.037 -0.113 0.000 0.875 219 A CB -0.484 18.467 19.000 -0.081 0.000 0.929 219 A HN 1.117 nan 8.150 nan 0.000 0.502 220 A N 0.412 123.185 122.820 -0.078 0.000 2.404 220 A HA 0.522 4.842 4.320 -0.000 0.000 0.273 220 A C -0.302 177.269 177.584 -0.021 0.000 1.144 220 A CA 0.032 52.055 52.037 -0.023 0.000 0.806 220 A CB -0.028 18.988 19.000 0.028 0.000 1.080 220 A HN 0.454 nan 8.150 nan 0.000 0.509 221 V N 6.133 126.036 119.914 -0.019 0.000 2.349 221 V HA 0.281 4.401 4.120 -0.000 0.000 0.284 221 V C -2.488 173.603 176.094 -0.005 0.000 1.014 221 V CA -1.658 60.629 62.300 -0.023 0.000 0.826 221 V CB 1.461 33.258 31.823 -0.043 0.000 1.009 221 V HN 0.746 nan 8.190 nan 0.000 0.431 222 P HA 0.218 nan 4.420 nan 0.000 0.267 222 P C -0.644 176.712 177.300 0.094 0.000 1.205 222 P CA 0.152 63.252 63.100 -0.000 0.000 0.765 222 P CB 0.808 32.380 31.700 -0.213 0.000 0.828 223 V N 1.812 121.851 119.914 0.208 0.000 2.789 223 V HA 0.480 4.600 4.120 -0.000 0.000 0.311 223 V C -0.447 175.720 176.094 0.122 0.000 1.073 223 V CA -1.457 60.957 62.300 0.191 0.000 0.921 223 V CB 1.808 33.673 31.823 0.069 0.000 1.009 223 V HN 0.254 nan 8.190 nan 0.000 0.426 224 L N 4.490 125.682 121.223 -0.051 0.000 2.462 224 L HA 0.515 4.854 4.340 -0.000 0.000 0.272 224 L C 1.015 177.696 176.870 -0.315 0.000 1.166 224 L CA 0.806 55.322 54.840 -0.540 0.000 0.880 224 L CB 0.370 42.163 42.059 -0.444 0.000 1.142 224 L HN 0.758 nan 8.230 nan 0.000 0.473 225 R N 3.507 123.782 120.500 -0.375 0.000 2.487 225 R HA 0.513 4.853 4.340 -0.000 0.000 0.272 225 R C 0.322 176.496 176.300 -0.210 0.000 0.928 225 R CA 0.382 56.351 56.100 -0.219 0.000 1.077 225 R CB 0.706 30.908 30.300 -0.163 0.000 1.265 225 R HN 0.890 nan 8.270 nan 0.000 0.537 226 G N 0.240 108.875 108.800 -0.276 0.000 2.344 226 G HA2 0.233 4.193 3.960 -0.000 0.000 0.282 226 G HA3 0.233 4.193 3.960 -0.000 0.000 0.282 226 G C -1.607 173.162 174.900 -0.218 0.000 1.281 226 G CA -0.518 44.460 45.100 -0.203 0.000 0.877 226 G HN 0.109 nan 8.290 nan 0.000 0.494 233 I N 2.118 122.369 120.570 -0.531 0.000 2.336 233 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 233 I C -0.917 174.812 176.117 -0.648 0.000 0.991 233 I CA -0.164 60.797 61.300 -0.565 0.000 1.227 233 I CB 0.946 38.610 38.000 -0.559 0.000 1.366 233 I HN 0.241 nan 8.210 nan 0.000 0.466 234 F N 5.668 125.513 119.950 -0.176 0.000 2.508 234 F HA 0.567 5.093 4.527 -0.000 0.000 0.325 234 F C 0.243 175.998 175.800 -0.075 0.000 1.090 234 F CA -0.746 57.161 58.000 -0.156 0.000 0.945 234 F CB 1.626 40.475 39.000 -0.251 0.000 1.156 234 F HN 0.256 nan 8.300 nan 0.000 0.463 235 K N 1.033 121.499 120.400 0.110 0.000 2.400 235 K HA 0.445 4.764 4.320 -0.000 0.000 0.246 235 K C -0.868 175.778 176.600 0.077 0.000 0.995 235 K CA -1.158 55.176 56.287 0.079 0.000 0.840 235 K CB 2.459 34.980 32.500 0.034 0.000 1.293 235 K HN 0.605 nan 8.250 nan 0.000 0.445 236 R N 0.871 121.408 120.500 0.061 0.000 2.316 236 R HA 0.298 4.637 4.340 -0.000 0.000 0.314 236 R C -0.100 176.215 176.300 0.024 0.000 1.069 236 R CA -0.005 56.122 56.100 0.046 0.000 0.959 236 R CB 0.556 30.885 30.300 0.048 0.000 0.987 236 R HN 0.728 nan 8.270 nan 0.000 0.446 237 A N 0.000 122.827 122.820 0.012 0.000 2.254 237 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 237 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 237 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486