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 2gu2_1_B DATA FIRST_RESID 4 DATA SEQUENCE CVAEEPIKKI AIFGGTHGNE LTGVFLVTHW LKNGAEVHRA GLEVKPFITN DATA SEQUENCE PRAVEKCTRY IDCDLNRVFD LENLSKEXSE DLPYEVRRAQ EINHLFGPKN DATA SEQUENCE SDDAYDVVFD LHNTTSNXGC TLILGDSGND FLIQXFHYIK TCXAPLPCSV DATA SEQUENCE YLIEHPSLKY ATTRSIAKYP VGIEVGPQPH GVLRADILDQ XRRXLKHALD DATA SEQUENCE FIQRFNEGKE FPPCAIDVYK IXEKVDYPRN ESGDVAAVIH PNLQDQDWKP DATA SEQUENCE LHPGDPVFVS LDGKVIPLGG DCTVYPVFVN EAAYYEKKEA FAKTTKLTLN DATA SEQUENCE AKSIRST 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 175.036 174.990 0.077 0.000 1.270 4 C CA 0.000 59.058 59.018 0.067 0.000 1.963 4 C CB 0.000 27.779 27.740 0.064 0.000 2.134 5 V N 5.805 125.780 119.914 0.101 0.000 2.427 5 V HA 0.534 4.653 4.120 -0.001 0.000 0.268 5 V C 1.021 177.206 176.094 0.152 0.000 1.046 5 V CA 0.593 62.960 62.300 0.112 0.000 0.970 5 V CB 0.983 32.879 31.823 0.121 0.000 1.001 5 V HN 1.101 nan 8.190 nan 0.000 0.476 6 A N 5.388 128.282 122.820 0.123 0.000 2.274 6 A HA 0.705 5.025 4.320 -0.001 0.000 0.309 6 A C -0.049 177.630 177.584 0.157 0.000 1.226 6 A CA -0.495 51.623 52.037 0.136 0.000 0.853 6 A CB 0.483 19.526 19.000 0.072 0.000 1.146 6 A HN 0.841 nan 8.150 nan 0.000 0.518 7 E N 1.173 121.525 120.200 0.254 0.000 2.312 7 E HA 0.309 4.658 4.350 -0.001 0.000 0.267 7 E C -0.582 176.152 176.600 0.223 0.000 0.894 7 E CA -0.926 55.613 56.400 0.231 0.000 0.773 7 E CB 1.619 31.452 29.700 0.222 0.000 1.241 7 E HN 0.829 nan 8.360 nan 0.000 0.432 8 E N 1.827 122.102 120.200 0.125 0.000 2.418 8 E HA 0.130 4.479 4.350 -0.001 0.000 0.261 8 E C -2.345 174.352 176.600 0.162 0.000 1.070 8 E CA -1.724 54.729 56.400 0.088 0.000 0.931 8 E CB -0.404 29.317 29.700 0.034 0.000 0.954 8 E HN 0.084 nan 8.360 nan 0.000 0.439 9 P HA -0.002 nan 4.420 nan 0.000 0.264 9 P C -0.151 177.216 177.300 0.111 0.000 1.179 9 P CA 0.171 63.351 63.100 0.134 0.000 0.763 9 P CB 0.258 31.976 31.700 0.029 0.000 0.806 10 I N 3.325 123.978 120.570 0.140 0.000 2.441 10 I HA 0.109 4.278 4.170 -0.001 0.000 0.287 10 I C 1.493 177.623 176.117 0.021 0.000 1.049 10 I CA 0.408 61.734 61.300 0.044 0.000 1.381 10 I CB 0.750 38.785 38.000 0.057 0.000 1.409 10 I HN 0.560 nan 8.210 nan 0.000 0.523 11 K N 5.446 125.828 120.400 -0.030 0.000 2.312 11 K HA 0.198 4.518 4.320 -0.001 0.000 0.206 11 K C 0.187 176.727 176.600 -0.099 0.000 1.121 11 K CA 0.308 56.560 56.287 -0.059 0.000 0.923 11 K CB 0.638 33.089 32.500 -0.082 0.000 1.162 11 K HN 0.404 nan 8.250 nan 0.000 0.478 12 K N 2.065 122.352 120.400 -0.188 0.000 2.339 12 K HA 0.323 4.643 4.320 -0.001 0.000 0.264 12 K C -1.011 175.488 176.600 -0.168 0.000 0.986 12 K CA -0.594 55.461 56.287 -0.386 0.000 0.866 12 K CB 1.786 33.736 32.500 -0.915 0.000 1.103 12 K HN 0.080 nan 8.250 nan 0.000 0.441 13 I N 2.210 122.836 120.570 0.095 0.000 2.465 13 I HA 0.445 4.614 4.170 -0.001 0.000 0.291 13 I C -0.109 176.268 176.117 0.433 0.000 1.014 13 I CA -0.912 60.546 61.300 0.264 0.000 1.093 13 I CB 1.445 39.585 38.000 0.235 0.000 1.267 13 I HN 0.616 nan 8.210 nan 0.000 0.431 14 A N 7.104 130.089 122.820 0.276 0.000 2.355 14 A HA 0.909 5.229 4.320 -0.001 0.000 0.324 14 A C -0.734 176.867 177.584 0.028 0.000 1.117 14 A CA -0.528 51.545 52.037 0.061 0.000 0.785 14 A CB 1.397 20.064 19.000 -0.554 0.000 1.254 14 A HN 0.616 nan 8.150 nan 0.000 0.453 15 I N 2.318 122.998 120.570 0.183 0.000 2.411 15 I HA 0.329 4.498 4.170 -0.001 0.000 0.284 15 I C -1.311 175.050 176.117 0.407 0.000 1.012 15 I CA -0.249 61.220 61.300 0.282 0.000 1.119 15 I CB 1.184 39.382 38.000 0.329 0.000 1.261 15 I HN 0.417 nan 8.210 nan 0.000 0.448 16 F N 3.883 123.900 119.950 0.112 0.000 2.408 16 F HA 0.686 5.212 4.527 -0.001 0.000 0.344 16 F C 0.831 176.664 175.800 0.055 0.000 1.112 16 F CA -1.345 56.689 58.000 0.057 0.000 1.096 16 F CB 1.710 40.691 39.000 -0.033 0.000 1.129 16 F HN 0.358 nan 8.300 nan 0.000 0.486 17 G N -0.052 108.863 108.800 0.191 0.000 2.519 17 G HA2 0.498 4.458 3.960 -0.001 0.000 0.307 17 G HA3 0.498 4.458 3.960 -0.001 0.000 0.307 17 G C 0.302 175.195 174.900 -0.012 0.000 1.266 17 G CA -0.407 44.734 45.100 0.069 0.000 0.970 17 G HN 1.082 nan 8.290 nan 0.000 0.481 18 G N -0.039 108.736 108.800 -0.042 0.000 2.160 18 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 18 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 18 G C 1.161 176.027 174.900 -0.058 0.000 1.008 18 G CA 1.086 46.162 45.100 -0.039 0.000 0.724 18 G HN 1.029 nan 8.290 nan 0.000 0.514 19 T N -0.395 114.078 114.554 -0.136 0.000 2.759 19 T HA -0.034 4.316 4.350 -0.001 0.000 0.269 19 T C 0.996 175.576 174.700 -0.200 0.000 1.042 19 T CA 1.773 63.768 62.100 -0.175 0.000 1.140 19 T CB -0.092 68.640 68.868 -0.226 0.000 0.864 19 T HN 0.752 nan 8.240 nan 0.000 0.455 20 H N -1.070 118.034 119.070 0.056 0.000 2.481 20 H HA 0.477 5.033 4.556 -0.001 0.000 0.333 20 H C 1.229 176.562 175.328 0.009 0.000 1.066 20 H CA -0.627 55.462 56.048 0.069 0.000 1.209 20 H CB 1.538 31.348 29.762 0.079 0.000 1.445 20 H HN 0.162 nan 8.280 nan 0.000 0.488 21 G N 1.912 110.790 108.800 0.130 0.000 2.650 21 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.214 21 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.214 21 G C 0.989 175.907 174.900 0.030 0.000 1.136 21 G CA 0.270 45.406 45.100 0.060 0.000 0.789 21 G HN 0.665 nan 8.290 nan 0.000 0.536 22 N N 0.188 118.895 118.700 0.011 0.000 2.235 22 N HA 0.057 4.797 4.740 -0.001 0.000 0.209 22 N C -0.088 175.437 175.510 0.026 0.000 1.122 22 N CA -0.245 52.803 53.050 -0.003 0.000 0.845 22 N CB 0.170 38.637 38.487 -0.033 0.000 1.004 22 N HN 0.237 nan 8.380 nan 0.000 0.499 23 E N 0.928 121.151 120.200 0.038 0.000 2.042 23 E HA 0.225 4.574 4.350 -0.001 0.000 0.260 23 E C 0.517 177.163 176.600 0.077 0.000 0.975 23 E CA -0.229 56.233 56.400 0.103 0.000 0.799 23 E CB 0.983 30.755 29.700 0.120 0.000 1.131 23 E HN 0.215 nan 8.360 nan 0.000 0.423 24 L N 1.358 122.623 121.223 0.070 0.000 2.395 24 L HA -0.073 4.266 4.340 -0.001 0.000 0.218 24 L C 1.894 178.790 176.870 0.043 0.000 1.130 24 L CA 0.732 55.594 54.840 0.036 0.000 0.826 24 L CB -0.216 41.835 42.059 -0.012 0.000 0.941 24 L HN 0.475 nan 8.230 nan 0.000 0.451 25 T N -0.016 114.564 114.554 0.044 0.000 2.674 25 T HA -0.136 4.213 4.350 -0.001 0.000 0.265 25 T C 1.901 176.633 174.700 0.052 0.000 1.039 25 T CA 1.547 63.676 62.100 0.047 0.000 1.150 25 T CB -0.481 68.417 68.868 0.051 0.000 0.864 25 T HN 0.524 nan 8.240 nan 0.000 0.427 26 G N 0.943 109.769 108.800 0.044 0.000 2.408 26 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 26 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 26 G C 1.706 176.613 174.900 0.010 0.000 1.150 26 G CA 0.745 45.862 45.100 0.028 0.000 0.776 26 G HN 0.430 nan 8.290 nan 0.000 0.542 27 V N 0.214 120.147 119.914 0.031 0.000 2.295 27 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 27 V C 2.317 178.438 176.094 0.045 0.000 1.049 27 V CA 1.797 64.116 62.300 0.032 0.000 1.024 27 V CB -0.605 31.247 31.823 0.048 0.000 0.648 27 V HN 0.352 nan 8.190 nan 0.000 0.447 28 F N -0.004 119.878 119.950 -0.114 0.000 2.146 28 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 28 F C 2.023 177.675 175.800 -0.247 0.000 1.096 28 F CA 1.416 59.330 58.000 -0.144 0.000 1.275 28 F CB -0.199 38.719 39.000 -0.138 0.000 1.008 28 F HN -0.003 nan 8.300 nan 0.000 0.480 29 L N -1.057 119.992 121.223 -0.290 0.000 2.005 29 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 29 L C 2.396 178.745 176.870 -0.868 0.000 1.072 29 L CA 1.047 55.377 54.840 -0.850 0.000 0.744 29 L CB -0.933 40.549 42.059 -0.963 0.000 0.895 29 L HN -0.066 nan 8.230 nan 0.000 0.433 30 V N -0.349 119.359 119.914 -0.343 0.000 2.287 30 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 30 V C 2.592 178.666 176.094 -0.033 0.000 1.053 30 V CA 2.427 64.718 62.300 -0.014 0.000 1.027 30 V CB -0.845 31.037 31.823 0.099 0.000 0.646 30 V HN 0.501 nan 8.190 nan 0.000 0.447 31 T N -1.160 113.332 114.554 -0.102 0.000 2.699 31 T HA -0.311 4.039 4.350 -0.001 0.000 0.268 31 T C 1.858 176.488 174.700 -0.116 0.000 1.036 31 T CA 2.301 64.344 62.100 -0.095 0.000 1.147 31 T CB -0.421 68.387 68.868 -0.100 0.000 0.862 31 T HN 0.694 nan 8.240 nan 0.000 0.446 32 H N -0.355 118.493 119.070 -0.370 0.000 2.321 32 H HA -0.079 4.476 4.556 -0.001 0.000 0.300 32 H C 1.850 177.126 175.328 -0.086 0.000 1.087 32 H CA 1.646 57.485 56.048 -0.348 0.000 1.319 32 H CB -0.255 29.141 29.762 -0.611 0.000 1.379 32 H HN 0.367 nan 8.280 nan 0.000 0.501 33 W N 0.362 121.626 121.300 -0.060 0.000 2.519 33 W HA -0.004 4.655 4.660 -0.001 0.000 0.266 33 W C 2.042 178.532 176.519 -0.049 0.000 1.253 33 W CA 0.340 57.644 57.345 -0.068 0.000 1.274 33 W CB -0.794 28.688 29.460 0.035 0.000 1.114 33 W HN 0.294 nan 8.180 nan 0.000 0.596 34 L N 0.407 121.727 121.223 0.162 0.000 2.141 34 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 34 L C 2.225 179.125 176.870 0.050 0.000 1.094 34 L CA 1.423 56.331 54.840 0.113 0.000 0.763 34 L CB -0.423 41.685 42.059 0.082 0.000 0.908 34 L HN -0.074 nan 8.230 nan 0.000 0.437 35 K N -0.308 120.082 120.400 -0.017 0.000 2.242 35 K HA 0.081 4.401 4.320 -0.001 0.000 0.200 35 K C 0.039 176.594 176.600 -0.075 0.000 1.050 35 K CA 0.564 56.821 56.287 -0.050 0.000 0.981 35 K CB 0.099 32.550 32.500 -0.082 0.000 0.795 35 K HN 0.263 nan 8.250 nan 0.000 0.477 36 N N 0.462 119.079 118.700 -0.137 0.000 2.762 36 N HA 0.135 4.874 4.740 -0.001 0.000 0.252 36 N C -0.092 175.414 175.510 -0.006 0.000 1.269 36 N CA -0.347 52.614 53.050 -0.148 0.000 0.799 36 N CB 1.721 39.960 38.487 -0.413 0.000 1.173 36 N HN 0.145 nan 8.380 nan 0.000 0.516 37 G N -0.027 108.794 108.800 0.034 0.000 2.920 37 G HA2 0.020 3.979 3.960 -0.001 0.000 0.208 37 G HA3 0.020 3.979 3.960 -0.001 0.000 0.208 37 G C 1.395 176.302 174.900 0.012 0.000 1.159 37 G CA 0.356 45.488 45.100 0.054 0.000 0.784 37 G HN 0.516 nan 8.290 nan 0.000 0.535 38 A N 0.984 123.817 122.820 0.022 0.000 1.933 38 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 38 A C 2.032 179.624 177.584 0.013 0.000 1.175 38 A CA 1.865 53.912 52.037 0.016 0.000 0.628 38 A CB -0.337 18.666 19.000 0.004 0.000 0.814 38 A HN 0.465 nan 8.150 nan 0.000 0.444 39 E N 0.057 120.252 120.200 -0.008 0.000 2.153 39 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 39 E C 1.461 177.904 176.600 -0.262 0.000 0.988 39 E CA 1.735 58.096 56.400 -0.065 0.000 0.811 39 E CB -0.092 29.669 29.700 0.102 0.000 0.746 39 E HN 0.582 nan 8.360 nan 0.000 0.466 40 V N -1.384 118.273 119.914 -0.427 0.000 3.542 40 V HA 0.156 4.275 4.120 -0.001 0.000 0.296 40 V C 0.737 176.724 176.094 -0.178 0.000 1.364 40 V CA -0.394 61.640 62.300 -0.443 0.000 1.118 40 V CB -0.378 30.992 31.823 -0.756 0.000 0.972 40 V HN 0.198 nan 8.190 nan 0.000 0.430 41 H N 3.138 122.118 119.070 -0.149 0.000 2.886 41 H HA 0.422 4.977 4.556 -0.001 0.000 0.329 41 H C -0.627 174.669 175.328 -0.054 0.000 1.044 41 H CA 0.171 56.177 56.048 -0.071 0.000 1.456 41 H CB 0.702 30.438 29.762 -0.043 0.000 1.464 41 H HN 0.319 nan 8.280 nan 0.000 0.573 42 R N 2.900 123.057 120.500 -0.570 0.000 2.686 42 R HA 0.341 4.680 4.340 -0.001 0.000 0.283 42 R C -0.660 175.323 176.300 -0.529 0.000 0.978 42 R CA -0.904 54.947 56.100 -0.415 0.000 0.897 42 R CB 1.753 31.952 30.300 -0.168 0.000 1.192 42 R HN 0.732 nan 8.270 nan 0.000 0.457 43 A N 0.696 123.350 122.820 -0.275 0.000 2.561 43 A HA 0.367 4.687 4.320 -0.001 0.000 0.251 43 A C 1.299 178.823 177.584 -0.100 0.000 1.062 43 A CA 1.358 53.322 52.037 -0.122 0.000 0.761 43 A CB -0.607 18.383 19.000 -0.017 0.000 0.986 43 A HN 1.022 nan 8.150 nan 0.000 0.510 44 G N 1.271 110.027 108.800 -0.074 0.000 2.199 44 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.254 44 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.254 44 G C 0.050 174.923 174.900 -0.046 0.000 0.982 44 G CA 0.400 45.474 45.100 -0.043 0.000 0.632 44 G HN 0.869 nan 8.290 nan 0.000 0.529 45 L N 0.606 121.782 121.223 -0.079 0.000 2.325 45 L HA 0.601 4.940 4.340 -0.001 0.000 0.278 45 L C 0.230 177.077 176.870 -0.040 0.000 1.023 45 L CA -0.847 53.963 54.840 -0.051 0.000 0.811 45 L CB 1.820 43.852 42.059 -0.045 0.000 1.249 45 L HN 0.127 nan 8.230 nan 0.000 0.431 46 E N 3.064 123.259 120.200 -0.009 0.000 2.055 46 E HA 0.307 4.657 4.350 -0.001 0.000 0.274 46 E C -1.622 175.028 176.600 0.083 0.000 0.949 46 E CA -0.454 55.962 56.400 0.026 0.000 0.775 46 E CB 1.457 31.155 29.700 -0.003 0.000 1.097 46 E HN 0.301 nan 8.360 nan 0.000 0.404 47 V N 5.086 125.061 119.914 0.102 0.000 2.384 47 V HA 0.256 4.376 4.120 -0.001 0.000 0.287 47 V C -0.080 176.141 176.094 0.212 0.000 1.020 47 V CA -0.780 61.608 62.300 0.146 0.000 0.850 47 V CB 1.433 33.289 31.823 0.055 0.000 0.987 47 V HN 0.460 nan 8.190 nan 0.000 0.436 48 K N 7.814 128.407 120.400 0.322 0.000 2.464 48 K HA 0.558 4.877 4.320 -0.001 0.000 0.252 48 K C -2.869 173.970 176.600 0.399 0.000 1.000 48 K CA -2.067 54.454 56.287 0.389 0.000 0.951 48 K CB 1.536 34.359 32.500 0.539 0.000 1.183 48 K HN 0.309 nan 8.250 nan 0.000 0.445 49 P HA 0.232 nan 4.420 nan 0.000 0.275 49 P C -1.302 176.292 177.300 0.491 0.000 1.228 49 P CA -0.224 63.122 63.100 0.410 0.000 0.786 49 P CB 0.382 32.322 31.700 0.399 0.000 0.927 50 F N 2.180 122.279 119.950 0.249 0.000 2.622 50 F HA 0.359 4.886 4.527 -0.001 0.000 0.318 50 F C -1.416 174.409 175.800 0.040 0.000 1.135 50 F CA -0.912 57.185 58.000 0.161 0.000 1.015 50 F CB 1.188 40.273 39.000 0.142 0.000 1.275 50 F HN 0.057 nan 8.300 nan 0.000 0.457 51 I N 5.646 125.891 120.570 -0.542 0.000 2.322 51 I HA 0.127 4.297 4.170 -0.001 0.000 0.292 51 I C 1.294 177.103 176.117 -0.514 0.000 1.060 51 I CA 0.190 61.261 61.300 -0.382 0.000 1.309 51 I CB 0.997 38.839 38.000 -0.264 0.000 1.415 51 I HN 0.812 nan 8.210 nan 0.000 0.492 52 T N 2.034 116.436 114.554 -0.253 0.000 2.942 52 T HA -0.028 4.321 4.350 -0.001 0.000 0.265 52 T C 0.993 175.666 174.700 -0.045 0.000 1.062 52 T CA 0.538 62.543 62.100 -0.158 0.000 1.139 52 T CB 0.049 68.768 68.868 -0.248 0.000 0.883 52 T HN 0.419 nan 8.240 nan 0.000 0.468 53 N N 2.051 120.742 118.700 -0.016 0.000 2.918 53 N HA 0.301 5.041 4.740 -0.001 0.000 0.270 53 N C -2.259 173.303 175.510 0.087 0.000 1.536 53 N CA -2.309 50.803 53.050 0.103 0.000 0.877 53 N CB 1.557 40.130 38.487 0.144 0.000 1.190 53 N HN 0.072 nan 8.380 nan 0.000 0.492 54 P HA -0.113 nan 4.420 nan 0.000 0.218 54 P C 1.175 178.481 177.300 0.010 0.000 1.149 54 P CA 0.993 64.098 63.100 0.008 0.000 0.817 54 P CB 0.623 32.315 31.700 -0.014 0.000 0.785 55 R N -0.103 120.407 120.500 0.015 0.000 2.081 55 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 55 R C 2.436 178.701 176.300 -0.059 0.000 1.131 55 R CA 1.569 57.591 56.100 -0.130 0.000 0.960 55 R CB -1.049 28.946 30.300 -0.509 0.000 0.856 55 R HN 0.150 nan 8.270 nan 0.000 0.436 56 A N 0.789 123.628 122.820 0.031 0.000 1.898 56 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 56 A C 2.385 179.981 177.584 0.020 0.000 1.181 56 A CA 1.149 53.214 52.037 0.047 0.000 0.620 56 A CB -0.491 18.585 19.000 0.127 0.000 0.819 56 A HN 0.097 nan 8.150 nan 0.000 0.442 57 V N 0.556 120.482 119.914 0.021 0.000 2.287 57 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 57 V C 2.532 178.623 176.094 -0.005 0.000 1.053 57 V CA 2.267 64.572 62.300 0.007 0.000 1.027 57 V CB -0.729 31.093 31.823 -0.001 0.000 0.646 57 V HN 0.528 nan 8.190 nan 0.000 0.447 58 E N 0.145 120.335 120.200 -0.017 0.000 2.150 58 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 58 E C 2.023 178.608 176.600 -0.025 0.000 0.985 58 E CA 0.971 57.358 56.400 -0.023 0.000 0.814 58 E CB -0.262 29.417 29.700 -0.034 0.000 0.752 58 E HN 0.561 nan 8.360 nan 0.000 0.466 59 K N -0.315 120.068 120.400 -0.030 0.000 2.404 59 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 59 K C 0.249 176.833 176.600 -0.027 0.000 1.023 59 K CA 0.080 56.347 56.287 -0.032 0.000 1.094 59 K CB -0.022 32.452 32.500 -0.042 0.000 0.841 59 K HN 0.044 nan 8.250 nan 0.000 0.523 60 C N 2.242 121.531 119.300 -0.017 0.000 3.727 60 C HA -0.175 4.284 4.460 -0.001 0.000 0.293 60 C C 0.238 175.212 174.990 -0.025 0.000 1.339 60 C CA 0.791 59.802 59.018 -0.013 0.000 2.150 60 C CB -2.516 25.218 27.740 -0.010 0.000 1.383 60 C HN 0.520 nan 8.230 nan 0.000 0.614 61 T N -0.443 114.092 114.554 -0.031 0.000 2.906 61 T HA 0.522 4.871 4.350 -0.001 0.000 0.295 61 T C 0.913 175.580 174.700 -0.056 0.000 1.075 61 T CA -0.057 62.002 62.100 -0.069 0.000 1.005 61 T CB 1.275 70.089 68.868 -0.091 0.000 1.136 61 T HN 0.633 nan 8.240 nan 0.000 0.498 62 R N 0.930 121.353 120.500 -0.129 0.000 2.081 62 R HA 0.015 4.354 4.340 -0.001 0.000 0.235 62 R C -0.194 176.195 176.300 0.149 0.000 1.131 62 R CA 1.639 57.708 56.100 -0.051 0.000 0.960 62 R CB -0.066 30.127 30.300 -0.178 0.000 0.856 62 R HN 0.686 nan 8.270 nan 0.000 0.436 63 Y N -4.891 115.463 120.300 0.091 0.000 2.689 63 Y HA 0.343 4.892 4.550 -0.001 0.000 0.333 63 Y C 0.164 176.117 175.900 0.088 0.000 1.208 63 Y CA -1.387 56.787 58.100 0.124 0.000 1.055 63 Y CB 0.451 39.000 38.460 0.149 0.000 1.304 63 Y HN -0.338 nan 8.280 nan 0.000 0.455 64 I N 0.684 121.487 120.570 0.389 0.000 2.522 64 I HA 0.004 4.174 4.170 -0.001 0.000 0.240 64 I C 0.942 177.254 176.117 0.326 0.000 1.078 64 I CA 1.015 62.456 61.300 0.235 0.000 1.422 64 I CB -0.593 37.479 38.000 0.120 0.000 1.188 64 I HN 0.773 nan 8.210 nan 0.000 0.442 65 D N -0.151 120.451 120.400 0.337 0.000 2.615 65 D HA 0.109 4.748 4.640 -0.001 0.000 0.259 65 D C 0.631 176.985 176.300 0.090 0.000 0.999 65 D CA 0.765 54.895 54.000 0.217 0.000 0.938 65 D CB 0.972 41.861 40.800 0.148 0.000 1.121 65 D HN 0.386 nan 8.370 nan 0.000 0.487 66 C N -0.638 118.596 119.300 -0.110 0.000 3.323 66 C HA 0.524 4.984 4.460 -0.001 0.000 0.324 66 C C -0.558 174.042 174.990 -0.650 0.000 1.428 66 C CA -1.162 57.496 59.018 -0.600 0.000 1.368 66 C CB 1.647 29.209 27.740 -0.295 0.000 1.731 66 C HN 0.057 nan 8.230 nan 0.000 0.455 67 D N 0.715 120.678 120.400 -0.729 0.000 2.382 67 D HA 0.103 4.743 4.640 -0.001 0.000 0.259 67 D C 0.818 177.127 176.300 0.014 0.000 1.224 67 D CA -0.108 53.765 54.000 -0.211 0.000 0.894 67 D CB 0.877 41.635 40.800 -0.070 0.000 1.127 67 D HN 0.638 nan 8.370 nan 0.000 0.487 68 L N 5.081 126.389 121.223 0.142 0.000 2.187 68 L HA -0.127 4.213 4.340 -0.001 0.000 0.213 68 L C 1.418 178.436 176.870 0.246 0.000 1.100 68 L CA 1.463 56.392 54.840 0.149 0.000 0.765 68 L CB -0.660 41.492 42.059 0.156 0.000 0.904 68 L HN 0.382 nan 8.230 nan 0.000 0.437 69 N N -0.625 118.204 118.700 0.215 0.000 2.434 69 N HA -0.012 4.727 4.740 -0.001 0.000 0.196 69 N C 0.830 176.430 175.510 0.150 0.000 1.183 69 N CA 0.325 53.492 53.050 0.194 0.000 0.849 69 N CB 0.014 38.620 38.487 0.199 0.000 0.992 69 N HN 0.179 nan 8.380 nan 0.000 0.460 70 R N -0.433 120.133 120.500 0.110 0.000 2.566 70 R HA 0.171 4.510 4.340 -0.001 0.000 0.388 70 R C 0.389 176.654 176.300 -0.057 0.000 0.989 70 R CA 0.245 56.345 56.100 0.001 0.000 1.164 70 R CB 0.412 30.701 30.300 -0.017 0.000 1.459 70 R HN 0.160 nan 8.270 nan 0.000 0.553 71 V N -2.678 117.231 119.914 -0.009 0.000 3.085 71 V HA 0.386 4.505 4.120 -0.001 0.000 0.345 71 V C 0.374 176.316 176.094 -0.253 0.000 1.397 71 V CA -0.108 62.103 62.300 -0.149 0.000 1.165 71 V CB -0.503 31.193 31.823 -0.212 0.000 1.153 71 V HN -0.092 nan 8.190 nan 0.000 0.495 72 F N 2.639 122.510 119.950 -0.132 0.000 2.660 72 F HA 0.352 4.878 4.527 -0.001 0.000 0.297 72 F C 1.123 176.855 175.800 -0.113 0.000 1.132 72 F CA -1.067 56.878 58.000 -0.093 0.000 1.372 72 F CB 0.025 38.994 39.000 -0.052 0.000 1.003 72 F HN 0.391 nan 8.300 nan 0.000 0.524 73 D N -0.025 120.332 120.400 -0.072 0.000 2.339 73 D HA 0.053 4.692 4.640 -0.001 0.000 0.245 73 D C 1.318 177.637 176.300 0.032 0.000 1.115 73 D CA -0.303 53.674 54.000 -0.039 0.000 0.917 73 D CB 1.527 42.274 40.800 -0.088 0.000 1.192 73 D HN 0.170 nan 8.370 nan 0.000 0.428 74 L N 0.059 121.335 121.223 0.088 0.000 2.083 74 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 74 L C 2.669 179.556 176.870 0.029 0.000 1.083 74 L CA 1.316 56.189 54.840 0.055 0.000 0.752 74 L CB -0.690 41.406 42.059 0.062 0.000 0.899 74 L HN 0.625 nan 8.230 nan 0.000 0.433 75 E N 0.805 121.031 120.200 0.042 0.000 2.033 75 E HA -0.286 4.063 4.350 -0.001 0.000 0.199 75 E C 1.999 178.591 176.600 -0.014 0.000 1.011 75 E CA 1.736 58.148 56.400 0.019 0.000 0.815 75 E CB 0.002 29.723 29.700 0.035 0.000 0.755 75 E HN 0.442 nan 8.360 nan 0.000 0.451 76 N N 0.356 119.034 118.700 -0.036 0.000 2.120 76 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 76 N C 2.030 177.476 175.510 -0.106 0.000 1.024 76 N CA 0.943 53.943 53.050 -0.084 0.000 0.852 76 N CB -0.215 38.194 38.487 -0.130 0.000 1.003 76 N HN 0.266 nan 8.380 nan 0.000 0.424 77 L N 0.701 121.865 121.223 -0.097 0.000 2.376 77 L HA -0.046 4.293 4.340 -0.001 0.000 0.219 77 L C 1.596 178.436 176.870 -0.050 0.000 1.133 77 L CA 0.783 55.567 54.840 -0.093 0.000 0.816 77 L CB -0.181 41.851 42.059 -0.046 0.000 0.933 77 L HN 0.180 nan 8.230 nan 0.000 0.449 78 S N -2.208 113.473 115.700 -0.033 0.000 2.554 78 S HA 0.090 4.560 4.470 -0.001 0.000 0.226 78 S C 0.559 175.145 174.600 -0.024 0.000 0.980 78 S CA -0.516 57.673 58.200 -0.019 0.000 0.939 78 S CB 0.036 63.233 63.200 -0.004 0.000 0.832 78 S HN 0.142 nan 8.310 nan 0.000 0.486 79 K N 2.239 122.616 120.400 -0.038 0.000 2.350 79 K HA 0.160 4.480 4.320 -0.001 0.000 0.279 79 K C 0.470 177.049 176.600 -0.036 0.000 1.027 79 K CA -0.165 56.100 56.287 -0.036 0.000 0.969 79 K CB 0.568 33.040 32.500 -0.048 0.000 0.954 79 K HN 0.415 nan 8.250 nan 0.000 0.474 83 E N 0.022 120.224 120.200 0.002 0.000 2.340 83 E HA 0.013 4.363 4.350 -0.001 0.000 0.194 83 E C 0.542 177.149 176.600 0.011 0.000 0.996 83 E CA 0.356 56.761 56.400 0.009 0.000 0.869 83 E CB -0.100 29.605 29.700 0.008 0.000 0.835 83 E HN 0.612 nan 8.360 nan 0.000 0.493 84 D N 0.475 120.879 120.400 0.007 0.000 2.269 84 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 84 D C 0.455 176.759 176.300 0.008 0.000 0.963 84 D CA 0.161 54.166 54.000 0.007 0.000 0.864 84 D CB 0.174 40.975 40.800 0.003 0.000 0.936 84 D HN 0.102 nan 8.370 nan 0.000 0.505 85 L N 2.187 123.412 121.223 0.002 0.000 2.601 85 L HA 0.026 4.365 4.340 -0.001 0.000 0.277 85 L C -2.008 174.868 176.870 0.009 0.000 1.219 85 L CA -0.600 54.235 54.840 -0.007 0.000 0.915 85 L CB -0.030 42.017 42.059 -0.020 0.000 1.160 85 L HN -0.175 nan 8.230 nan 0.000 0.494 86 P HA -0.067 nan 4.420 nan 0.000 0.266 86 P C 0.182 177.506 177.300 0.039 0.000 1.195 86 P CA 0.057 63.173 63.100 0.027 0.000 0.768 86 P CB 0.269 31.963 31.700 -0.010 0.000 0.838 87 Y N 3.420 123.718 120.300 -0.004 0.000 2.114 87 Y HA -0.309 4.241 4.550 -0.001 0.000 0.282 87 Y C 1.804 177.697 175.900 -0.012 0.000 1.165 87 Y CA 2.068 60.168 58.100 0.000 0.000 1.148 87 Y CB -0.494 37.979 38.460 0.021 0.000 0.972 87 Y HN 0.362 nan 8.280 nan 0.000 0.504 88 E N -0.438 119.637 120.200 -0.209 0.000 2.204 88 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 88 E C 2.269 178.682 176.600 -0.311 0.000 0.989 88 E CA 1.269 57.486 56.400 -0.304 0.000 0.824 88 E CB -0.314 29.341 29.700 -0.076 0.000 0.756 88 E HN 0.401 nan 8.360 nan 0.000 0.477 89 V N 0.695 120.470 119.914 -0.232 0.000 2.295 89 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 89 V C 2.154 178.097 176.094 -0.252 0.000 1.049 89 V CA 1.940 64.098 62.300 -0.237 0.000 1.024 89 V CB -0.372 31.358 31.823 -0.154 0.000 0.648 89 V HN 0.206 nan 8.190 nan 0.000 0.447 90 R N -0.332 120.034 120.500 -0.223 0.000 2.081 90 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 90 R C 2.512 178.671 176.300 -0.235 0.000 1.131 90 R CA 1.645 57.633 56.100 -0.187 0.000 0.960 90 R CB -0.380 29.848 30.300 -0.120 0.000 0.856 90 R HN 0.288 nan 8.270 nan 0.000 0.436 91 R N 1.076 121.337 120.500 -0.398 0.000 2.081 91 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 91 R C 1.983 178.165 176.300 -0.198 0.000 1.131 91 R CA 1.757 57.661 56.100 -0.327 0.000 0.960 91 R CB -0.626 29.349 30.300 -0.543 0.000 0.856 91 R HN 0.234 nan 8.270 nan 0.000 0.436 92 A N 0.257 122.869 122.820 -0.347 0.000 1.933 92 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 92 A C 2.047 179.425 177.584 -0.344 0.000 1.175 92 A CA 1.576 53.237 52.037 -0.627 0.000 0.628 92 A CB -0.461 17.765 19.000 -1.290 0.000 0.814 92 A HN 0.535 nan 8.150 nan 0.000 0.444 93 Q N -0.764 118.894 119.800 -0.237 0.000 2.119 93 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 93 Q C 1.949 177.951 176.000 0.003 0.000 0.972 93 Q CA 1.498 57.238 55.803 -0.104 0.000 0.847 93 Q CB -0.149 28.525 28.738 -0.107 0.000 0.903 93 Q HN 0.781 nan 8.270 nan 0.000 0.433 94 E N 0.653 120.854 120.200 0.002 0.000 2.077 94 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 94 E C 1.880 178.565 176.600 0.142 0.000 0.989 94 E CA 0.986 57.432 56.400 0.076 0.000 0.800 94 E CB -0.032 29.713 29.700 0.076 0.000 0.746 94 E HN 0.326 nan 8.360 nan 0.000 0.452 95 I N 1.082 121.754 120.570 0.171 0.000 2.252 95 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 95 I C 2.265 178.562 176.117 0.300 0.000 1.102 95 I CA 0.796 62.247 61.300 0.252 0.000 1.385 95 I CB -0.205 37.987 38.000 0.321 0.000 1.064 95 I HN 0.109 nan 8.210 nan 0.000 0.414 96 N N 0.361 119.239 118.700 0.295 0.000 2.166 96 N HA -0.270 4.469 4.740 -0.001 0.000 0.186 96 N C 2.006 177.611 175.510 0.160 0.000 1.019 96 N CA 1.456 54.658 53.050 0.254 0.000 0.856 96 N CB -0.244 38.365 38.487 0.203 0.000 0.993 96 N HN 0.384 nan 8.380 nan 0.000 0.426 97 H N 0.048 119.144 119.070 0.044 0.000 2.357 97 H HA -0.020 4.536 4.556 -0.001 0.000 0.301 97 H C 1.824 177.115 175.328 -0.061 0.000 1.082 97 H CA 1.343 57.389 56.048 -0.003 0.000 1.342 97 H CB 0.009 29.762 29.762 -0.015 0.000 1.389 97 H HN 0.229 nan 8.280 nan 0.000 0.511 98 L N -0.771 120.350 121.223 -0.170 0.000 2.131 98 L HA -0.086 4.254 4.340 -0.001 0.000 0.206 98 L C 1.564 178.024 176.870 -0.683 0.000 1.087 98 L CA 0.883 55.418 54.840 -0.509 0.000 0.767 98 L CB -0.158 41.493 42.059 -0.680 0.000 0.917 98 L HN 0.156 nan 8.230 nan 0.000 0.441 99 F N -1.281 118.556 119.950 -0.188 0.000 2.728 99 F HA 0.318 4.844 4.527 -0.001 0.000 0.314 99 F C 1.420 177.204 175.800 -0.027 0.000 1.094 99 F CA -0.089 57.748 58.000 -0.273 0.000 1.217 99 F CB 0.176 38.954 39.000 -0.369 0.000 1.056 99 F HN -0.098 nan 8.300 nan 0.000 0.577 100 G N 0.006 108.887 108.800 0.135 0.000 3.310 100 G HA2 0.408 4.367 3.960 -0.001 0.000 0.176 100 G HA3 0.408 4.367 3.960 -0.001 0.000 0.176 100 G C -2.606 172.323 174.900 0.049 0.000 1.307 100 G CA -1.011 44.155 45.100 0.111 0.000 0.935 100 G HN -0.242 nan 8.290 nan 0.000 0.628 101 P HA 0.218 nan 4.420 nan 0.000 0.271 101 P C -0.364 176.974 177.300 0.062 0.000 1.216 101 P CA -0.312 62.826 63.100 0.062 0.000 0.776 101 P CB 0.697 32.427 31.700 0.049 0.000 0.881 102 K N 3.154 123.605 120.400 0.085 0.000 2.530 102 K HA -0.134 4.185 4.320 -0.001 0.000 0.280 102 K C 0.440 177.061 176.600 0.036 0.000 1.004 102 K CA 0.618 56.945 56.287 0.066 0.000 1.071 102 K CB -0.327 32.232 32.500 0.099 0.000 0.876 102 K HN 0.441 nan 8.250 nan 0.000 0.487 103 N N 0.103 118.808 118.700 0.008 0.000 2.965 103 N HA -0.194 4.545 4.740 -0.001 0.000 0.232 103 N C -0.641 174.861 175.510 -0.014 0.000 0.913 103 N CA 1.518 54.563 53.050 -0.008 0.000 0.981 103 N CB -1.572 36.917 38.487 0.003 0.000 1.077 103 N HN 0.694 nan 8.380 nan 0.000 0.589 104 S N -0.370 115.327 115.700 -0.006 0.000 2.646 104 S HA 0.447 4.916 4.470 -0.001 0.000 0.276 104 S C 0.721 175.305 174.600 -0.027 0.000 1.222 104 S CA -0.580 57.613 58.200 -0.012 0.000 1.014 104 S CB 2.027 65.226 63.200 -0.002 0.000 0.991 104 S HN -0.037 nan 8.310 nan 0.000 0.533 105 D N 0.429 120.810 120.400 -0.031 0.000 2.348 105 D HA 0.002 4.641 4.640 -0.001 0.000 0.216 105 D C 0.442 176.719 176.300 -0.039 0.000 0.970 105 D CA 0.822 54.797 54.000 -0.042 0.000 0.889 105 D CB -0.162 40.616 40.800 -0.038 0.000 0.912 105 D HN 0.568 nan 8.370 nan 0.000 0.524 106 D N 0.074 120.459 120.400 -0.025 0.000 2.340 106 D HA 0.100 4.739 4.640 -0.001 0.000 0.220 106 D C 0.677 176.981 176.300 0.007 0.000 1.039 106 D CA 0.059 54.046 54.000 -0.021 0.000 0.866 106 D CB -0.008 40.780 40.800 -0.021 0.000 0.913 106 D HN 0.051 nan 8.370 nan 0.000 0.523 107 A N 0.249 123.081 122.820 0.020 0.000 2.406 107 A HA 0.100 4.419 4.320 -0.001 0.000 0.243 107 A C -0.224 177.437 177.584 0.128 0.000 1.082 107 A CA -0.247 51.842 52.037 0.086 0.000 0.786 107 A CB -0.023 19.003 19.000 0.043 0.000 1.029 107 A HN 0.021 nan 8.150 nan 0.000 0.495 108 Y N 0.769 121.073 120.300 0.005 0.000 2.683 108 Y HA -0.047 4.502 4.550 -0.001 0.000 0.340 108 Y C 1.519 177.390 175.900 -0.049 0.000 1.245 108 Y CA 0.649 58.753 58.100 0.007 0.000 1.485 108 Y CB 0.406 38.903 38.460 0.061 0.000 1.328 108 Y HN 0.786 nan 8.280 nan 0.000 0.603 109 D N 1.087 121.485 120.400 -0.002 0.000 2.084 109 D HA -0.051 4.588 4.640 -0.001 0.000 0.196 109 D C -0.208 176.122 176.300 0.050 0.000 0.985 109 D CA 1.388 55.384 54.000 -0.007 0.000 0.826 109 D CB 0.140 40.928 40.800 -0.019 0.000 0.978 109 D HN 0.152 nan 8.370 nan 0.000 0.456 110 V N 0.866 120.798 119.914 0.031 0.000 2.709 110 V HA 0.378 4.498 4.120 -0.001 0.000 0.308 110 V C -0.277 175.693 176.094 -0.207 0.000 1.062 110 V CA -0.791 61.448 62.300 -0.102 0.000 0.901 110 V CB 2.945 34.658 31.823 -0.183 0.000 1.003 110 V HN -0.242 nan 8.190 nan 0.000 0.425 111 V N 4.607 124.294 119.914 -0.379 0.000 2.483 111 V HA 0.516 4.635 4.120 -0.001 0.000 0.297 111 V C -1.018 174.762 176.094 -0.524 0.000 1.027 111 V CA -0.439 61.546 62.300 -0.525 0.000 0.855 111 V CB 1.660 33.061 31.823 -0.704 0.000 0.995 111 V HN 0.690 nan 8.190 nan 0.000 0.424 112 F N 2.921 122.767 119.950 -0.173 0.000 2.391 112 F HA 0.461 4.987 4.527 -0.001 0.000 0.359 112 F C 0.334 176.113 175.800 -0.036 0.000 1.122 112 F CA -0.565 57.417 58.000 -0.030 0.000 1.120 112 F CB 1.079 40.105 39.000 0.044 0.000 1.142 112 F HN 0.407 nan 8.300 nan 0.000 0.483 113 D N 4.366 124.887 120.400 0.202 0.000 2.303 113 D HA 0.395 5.035 4.640 -0.001 0.000 0.236 113 D C -0.871 175.612 176.300 0.304 0.000 1.068 113 D CA -0.258 53.891 54.000 0.249 0.000 0.830 113 D CB 0.922 41.887 40.800 0.276 0.000 1.109 113 D HN 0.374 nan 8.370 nan 0.000 0.496 114 L N 4.705 126.019 121.223 0.151 0.000 2.275 114 L HA 0.422 4.761 4.340 -0.001 0.000 0.288 114 L C 0.252 177.053 176.870 -0.114 0.000 1.046 114 L CA -0.582 54.331 54.840 0.123 0.000 0.805 114 L CB 0.975 43.111 42.059 0.128 0.000 1.193 114 L HN 0.373 nan 8.230 nan 0.000 0.426 115 H N 2.226 121.415 119.070 0.198 0.000 2.865 115 H HA 0.476 5.032 4.556 -0.001 0.000 0.372 115 H C -1.069 174.390 175.328 0.218 0.000 1.173 115 H CA -0.827 55.355 56.048 0.222 0.000 1.147 115 H CB 2.525 32.450 29.762 0.272 0.000 1.805 115 H HN 0.566 nan 8.280 nan 0.000 0.553 116 N N -0.566 118.342 118.700 0.346 0.000 2.328 116 N HA 0.380 5.120 4.740 -0.001 0.000 0.299 116 N C -0.969 174.768 175.510 0.379 0.000 1.179 116 N CA -0.508 52.721 53.050 0.299 0.000 0.793 116 N CB 2.773 41.408 38.487 0.247 0.000 1.366 116 N HN 0.404 nan 8.380 nan 0.000 0.493 117 T N -1.596 113.117 114.554 0.266 0.000 2.909 117 T HA 0.275 4.624 4.350 -0.001 0.000 0.299 117 T C 0.792 175.493 174.700 0.002 0.000 1.073 117 T CA -0.575 61.656 62.100 0.217 0.000 0.999 117 T CB 1.124 70.187 68.868 0.325 0.000 1.098 117 T HN 0.628 nan 8.240 nan 0.000 0.477 118 T N 0.750 115.220 114.554 -0.141 0.000 3.085 118 T HA 0.163 4.512 4.350 -0.001 0.000 0.263 118 T C 0.886 175.559 174.700 -0.045 0.000 1.127 118 T CA 0.129 62.135 62.100 -0.156 0.000 1.103 118 T CB -0.145 68.600 68.868 -0.206 0.000 0.921 118 T HN 0.395 nan 8.240 nan 0.000 0.510 119 S N 2.465 118.165 115.700 0.001 0.000 2.592 119 S HA 0.372 4.841 4.470 -0.001 0.000 0.271 119 S C 0.317 174.879 174.600 -0.065 0.000 1.326 119 S CA -0.742 57.442 58.200 -0.027 0.000 1.024 119 S CB 0.730 63.907 63.200 -0.038 0.000 0.921 119 S HN 0.564 nan 8.310 nan 0.000 0.527 123 C N 1.252 120.559 119.300 0.011 0.000 2.648 123 C HA 0.627 5.086 4.460 -0.001 0.000 0.415 123 C C 0.487 175.469 174.990 -0.013 0.000 1.366 123 C CA 0.367 59.387 59.018 0.003 0.000 1.756 123 C CB -0.860 26.862 27.740 -0.030 0.000 2.549 123 C HN 0.624 nan 8.230 nan 0.000 0.597 124 T N 5.250 119.827 114.554 0.039 0.000 2.921 124 T HA 0.516 4.865 4.350 -0.001 0.000 0.297 124 T C -0.636 174.087 174.700 0.038 0.000 1.013 124 T CA -0.380 61.764 62.100 0.073 0.000 0.990 124 T CB 0.895 69.894 68.868 0.219 0.000 1.023 124 T HN 0.386 nan 8.240 nan 0.000 0.447 125 L N 3.593 124.773 121.223 -0.072 0.000 2.317 125 L HA 0.604 4.943 4.340 -0.001 0.000 0.281 125 L C -0.474 176.409 176.870 0.021 0.000 1.024 125 L CA -1.185 53.502 54.840 -0.256 0.000 0.810 125 L CB 1.169 42.646 42.059 -0.969 0.000 1.240 125 L HN 0.419 nan 8.230 nan 0.000 0.427 126 I N 4.262 124.928 120.570 0.159 0.000 2.339 126 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 126 I C -0.366 175.991 176.117 0.401 0.000 0.994 126 I CA -0.542 60.936 61.300 0.297 0.000 1.191 126 I CB 1.518 39.676 38.000 0.263 0.000 1.343 126 I HN 0.348 nan 8.210 nan 0.000 0.458 127 L N 5.545 126.991 121.223 0.372 0.000 2.307 127 L HA 0.697 5.036 4.340 -0.001 0.000 0.284 127 L C 0.854 177.789 176.870 0.109 0.000 1.023 127 L CA 0.258 55.269 54.840 0.286 0.000 0.810 127 L CB 1.775 43.988 42.059 0.257 0.000 1.231 127 L HN 0.677 nan 8.230 nan 0.000 0.423 128 G N 2.115 110.951 108.800 0.060 0.000 3.020 128 G HA2 0.079 4.038 3.960 -0.001 0.000 0.217 128 G HA3 0.079 4.038 3.960 -0.001 0.000 0.217 128 G C -0.437 174.470 174.900 0.012 0.000 1.144 128 G CA 0.213 45.330 45.100 0.028 0.000 0.760 128 G HN 0.559 nan 8.290 nan 0.000 0.548 129 D N -0.386 120.016 120.400 0.002 0.000 2.616 129 D HA 0.210 4.849 4.640 -0.001 0.000 0.238 129 D C 1.261 177.552 176.300 -0.014 0.000 1.354 129 D CA -0.220 53.777 54.000 -0.005 0.000 0.970 129 D CB 1.299 42.093 40.800 -0.009 0.000 1.369 129 D HN -0.026 nan 8.370 nan 0.000 0.585 130 S N 1.435 117.134 115.700 -0.002 0.000 2.515 130 S HA 0.073 4.542 4.470 -0.001 0.000 0.231 130 S C 1.643 176.236 174.600 -0.012 0.000 0.987 130 S CA 0.589 58.787 58.200 -0.004 0.000 0.936 130 S CB 0.169 63.376 63.200 0.012 0.000 0.766 130 S HN 0.419 nan 8.310 nan 0.000 0.528 131 G N 1.178 109.973 108.800 -0.008 0.000 3.189 131 G HA2 0.118 4.078 3.960 -0.001 0.000 0.225 131 G HA3 0.118 4.078 3.960 -0.001 0.000 0.225 131 G C 0.255 175.154 174.900 -0.002 0.000 1.159 131 G CA -0.528 44.569 45.100 -0.005 0.000 0.763 131 G HN 0.438 nan 8.290 nan 0.000 0.549 132 N N 1.547 120.239 118.700 -0.014 0.000 2.602 132 N HA 0.074 4.813 4.740 -0.001 0.000 0.238 132 N C 0.507 176.005 175.510 -0.021 0.000 1.084 132 N CA -0.291 52.767 53.050 0.014 0.000 0.952 132 N CB 0.546 39.043 38.487 0.017 0.000 1.244 132 N HN 0.109 nan 8.380 nan 0.000 0.512 133 D N 1.841 122.248 120.400 0.011 0.000 2.133 133 D HA -0.228 4.411 4.640 -0.001 0.000 0.195 133 D C 1.324 177.588 176.300 -0.060 0.000 0.997 133 D CA 1.181 55.172 54.000 -0.015 0.000 0.840 133 D CB 0.044 40.864 40.800 0.033 0.000 0.947 133 D HN 0.535 nan 8.370 nan 0.000 0.452 134 F N 1.685 121.518 119.950 -0.195 0.000 2.075 134 F HA -0.133 4.394 4.527 -0.001 0.000 0.297 134 F C 2.326 177.861 175.800 -0.443 0.000 1.113 134 F CA 1.086 58.871 58.000 -0.359 0.000 1.218 134 F CB -0.337 38.290 39.000 -0.622 0.000 0.984 134 F HN -0.164 nan 8.300 nan 0.000 0.472 135 L N -0.042 120.999 121.223 -0.304 0.000 2.083 135 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 135 L C 2.454 178.828 176.870 -0.826 0.000 1.083 135 L CA 1.352 55.812 54.840 -0.634 0.000 0.752 135 L CB -0.686 41.039 42.059 -0.555 0.000 0.899 135 L HN 0.227 nan 8.230 nan 0.000 0.433 136 I N -1.180 119.092 120.570 -0.498 0.000 2.226 136 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 136 I C 1.755 177.701 176.117 -0.284 0.000 1.100 136 I CA 0.760 61.861 61.300 -0.332 0.000 1.374 136 I CB -0.256 37.639 38.000 -0.174 0.000 1.057 136 I HN 0.340 nan 8.210 nan 0.000 0.413 140 H N 0.208 119.277 119.070 -0.001 0.000 2.319 140 H HA -0.240 4.315 4.556 -0.001 0.000 0.299 140 H C 2.163 177.486 175.328 -0.008 0.000 1.092 140 H CA 2.613 58.652 56.048 -0.014 0.000 1.302 140 H CB -0.411 29.341 29.762 -0.016 0.000 1.373 140 H HN 0.336 nan 8.280 nan 0.000 0.497 141 Y N 1.113 121.334 120.300 -0.132 0.000 2.097 141 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 141 Y C 2.724 178.531 175.900 -0.154 0.000 1.152 141 Y CA 2.099 60.141 58.100 -0.097 0.000 1.136 141 Y CB -0.537 37.921 38.460 -0.004 0.000 0.975 141 Y HN 0.138 nan 8.280 nan 0.000 0.498 142 I N 0.146 120.710 120.570 -0.011 0.000 2.179 142 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 142 I C 2.347 178.329 176.117 -0.226 0.000 1.088 142 I CA 1.737 62.995 61.300 -0.071 0.000 1.357 142 I CB -0.429 37.578 38.000 0.012 0.000 1.051 142 I HN 0.161 nan 8.210 nan 0.000 0.409 143 K N 0.223 120.504 120.400 -0.199 0.000 2.044 143 K HA -0.181 4.138 4.320 -0.001 0.000 0.210 143 K C 2.099 178.523 176.600 -0.292 0.000 1.049 143 K CA 2.137 58.292 56.287 -0.220 0.000 0.927 143 K CB -0.448 31.946 32.500 -0.177 0.000 0.713 143 K HN 0.300 nan 8.250 nan 0.000 0.443 144 T N 1.083 115.399 114.554 -0.397 0.000 2.720 144 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 144 T C 1.474 175.934 174.700 -0.401 0.000 1.037 144 T CA 0.771 62.628 62.100 -0.405 0.000 1.144 144 T CB -0.288 68.288 68.868 -0.486 0.000 0.864 144 T HN 0.238 nan 8.240 nan 0.000 0.444 148 P HA 0.314 nan 4.420 nan 0.000 0.261 148 P C 0.044 177.302 177.300 -0.071 0.000 1.352 148 P CA -0.210 62.848 63.100 -0.071 0.000 0.891 148 P CB -0.219 31.449 31.700 -0.054 0.000 1.383 149 L N 3.276 124.459 121.223 -0.068 0.000 2.559 149 L HA 0.124 4.463 4.340 -0.001 0.000 0.282 149 L C -1.963 174.853 176.870 -0.091 0.000 1.232 149 L CA -1.036 53.765 54.840 -0.065 0.000 0.885 149 L CB -0.655 41.375 42.059 -0.049 0.000 1.131 149 L HN -0.043 nan 8.230 nan 0.000 0.498 150 P HA 0.020 nan 4.420 nan 0.000 0.263 150 P C -0.966 176.241 177.300 -0.156 0.000 1.195 150 P CA -0.081 62.932 63.100 -0.145 0.000 0.762 150 P CB 0.382 31.997 31.700 -0.142 0.000 0.799 151 C N 3.721 122.901 119.300 -0.199 0.000 2.919 151 C HA 0.377 4.836 4.460 -0.001 0.000 0.337 151 C C -0.072 174.760 174.990 -0.262 0.000 1.039 151 C CA -0.073 58.826 59.018 -0.198 0.000 1.373 151 C CB -0.354 27.295 27.740 -0.152 0.000 1.843 151 C HN 0.589 nan 8.230 nan 0.000 0.493 152 S N 2.559 118.030 115.700 -0.381 0.000 2.617 152 S HA 0.742 5.212 4.470 -0.001 0.000 0.283 152 S C -0.424 174.026 174.600 -0.250 0.000 1.189 152 S CA -0.518 57.347 58.200 -0.557 0.000 1.036 152 S CB 1.732 63.984 63.200 -1.579 0.000 1.014 152 S HN 0.618 nan 8.310 nan 0.000 0.522 153 V N 3.161 123.052 119.914 -0.038 0.000 2.448 153 V HA 0.350 4.469 4.120 -0.001 0.000 0.295 153 V C -1.276 175.094 176.094 0.459 0.000 1.025 153 V CA -0.728 61.684 62.300 0.186 0.000 0.859 153 V CB 1.213 33.177 31.823 0.235 0.000 0.988 153 V HN 0.822 nan 8.190 nan 0.000 0.431 154 Y N 5.964 126.466 120.300 0.337 0.000 2.331 154 Y HA 0.663 5.213 4.550 -0.001 0.000 0.338 154 Y C -0.694 175.393 175.900 0.313 0.000 0.976 154 Y CA -1.796 56.541 58.100 0.395 0.000 1.137 154 Y CB 1.629 40.322 38.460 0.390 0.000 1.172 154 Y HN 0.579 nan 8.280 nan 0.000 0.478 155 L N 8.255 129.615 121.223 0.227 0.000 2.255 155 L HA 0.544 4.884 4.340 -0.001 0.000 0.289 155 L C -1.279 175.506 176.870 -0.141 0.000 1.046 155 L CA -0.074 54.802 54.840 0.059 0.000 0.816 155 L CB 0.183 42.315 42.059 0.122 0.000 1.197 155 L HN 0.590 nan 8.230 nan 0.000 0.427 156 I N 5.374 125.833 120.570 -0.185 0.000 2.464 156 I HA 0.274 4.444 4.170 -0.001 0.000 0.277 156 I C 0.470 176.562 176.117 -0.042 0.000 1.040 156 I CA -0.076 61.107 61.300 -0.194 0.000 1.153 156 I CB 1.583 39.428 38.000 -0.258 0.000 1.274 156 I HN 0.753 nan 8.210 nan 0.000 0.469 157 E N 4.166 124.373 120.200 0.013 0.000 2.228 157 E HA 0.040 4.389 4.350 -0.001 0.000 0.197 157 E C 0.944 177.588 176.600 0.073 0.000 0.909 157 E CA -0.136 56.289 56.400 0.041 0.000 0.911 157 E CB 0.378 30.106 29.700 0.046 0.000 0.887 157 E HN 0.546 nan 8.360 nan 0.000 0.481 158 H N 1.287 120.358 119.070 0.001 0.000 3.115 158 H HA -0.043 4.513 4.556 -0.001 0.000 0.324 158 H C -1.760 173.573 175.328 0.008 0.000 1.007 158 H CA -0.637 55.411 56.048 -0.001 0.000 1.385 158 H CB 1.274 31.034 29.762 -0.003 0.000 1.351 158 H HN 0.114 nan 8.280 nan 0.000 0.592 159 P HA -0.180 nan 4.420 nan 0.000 0.216 159 P C 1.499 178.678 177.300 -0.202 0.000 1.150 159 P CA 1.937 64.859 63.100 -0.296 0.000 0.837 159 P CB 0.042 31.492 31.700 -0.415 0.000 0.786 160 S N -1.309 114.225 115.700 -0.277 0.000 2.469 160 S HA -0.083 4.386 4.470 -0.001 0.000 0.238 160 S C 1.685 176.450 174.600 0.275 0.000 0.998 160 S CA 1.035 59.222 58.200 -0.021 0.000 0.957 160 S CB -1.346 61.910 63.200 0.093 0.000 0.764 160 S HN 0.134 nan 8.310 nan 0.000 0.514 161 L N -0.038 121.308 121.223 0.206 0.000 2.470 161 L HA 0.352 4.692 4.340 -0.001 0.000 0.219 161 L C 2.515 179.465 176.870 0.135 0.000 1.071 161 L CA 0.656 55.591 54.840 0.157 0.000 0.850 161 L CB -0.142 41.984 42.059 0.112 0.000 1.040 161 L HN 0.258 nan 8.230 nan 0.000 0.475 162 K N 0.181 120.676 120.400 0.159 0.000 2.335 162 K HA -0.070 4.249 4.320 -0.001 0.000 0.195 162 K C 2.191 178.868 176.600 0.128 0.000 1.058 162 K CA 0.325 56.675 56.287 0.105 0.000 0.988 162 K CB 0.116 32.655 32.500 0.065 0.000 0.880 162 K HN 0.229 nan 8.250 nan 0.000 0.513 163 Y N -0.647 119.649 120.300 -0.007 0.000 2.497 163 Y HA 0.216 4.766 4.550 -0.001 0.000 0.292 163 Y C 1.193 177.125 175.900 0.052 0.000 1.137 163 Y CA 0.559 58.663 58.100 0.006 0.000 1.285 163 Y CB -0.405 38.046 38.460 -0.015 0.000 0.991 163 Y HN 0.035 nan 8.280 nan 0.000 0.556 164 A N 0.551 123.098 122.820 -0.456 0.000 2.538 164 A HA 0.286 4.605 4.320 -0.001 0.000 0.269 164 A C 0.803 178.367 177.584 -0.033 0.000 1.231 164 A CA 0.147 51.953 52.037 -0.385 0.000 0.948 164 A CB -1.006 17.594 19.000 -0.667 0.000 1.110 164 A HN 0.408 nan 8.150 nan 0.000 0.529 165 T N -3.185 111.349 114.554 -0.032 0.000 2.904 165 T HA 0.296 4.645 4.350 -0.001 0.000 0.290 165 T C 1.223 175.787 174.700 -0.226 0.000 1.018 165 T CA 0.554 62.635 62.100 -0.032 0.000 1.075 165 T CB 0.883 69.734 68.868 -0.029 0.000 0.986 165 T HN 0.089 nan 8.240 nan 0.000 0.523 166 T N 1.266 115.622 114.554 -0.329 0.000 2.759 166 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 166 T C 1.995 176.388 174.700 -0.511 0.000 1.042 166 T CA 1.695 63.281 62.100 -0.858 0.000 1.140 166 T CB -0.301 68.399 68.868 -0.280 0.000 0.864 166 T HN 0.820 nan 8.240 nan 0.000 0.455 167 R N 1.714 122.089 120.500 -0.207 0.000 2.276 167 R HA 0.104 4.443 4.340 -0.001 0.000 0.203 167 R C 2.316 178.513 176.300 -0.172 0.000 1.017 167 R CA 1.187 57.183 56.100 -0.173 0.000 1.010 167 R CB -0.569 29.682 30.300 -0.081 0.000 0.900 167 R HN 0.447 nan 8.270 nan 0.000 0.469 168 S N 2.136 117.740 115.700 -0.160 0.000 2.507 168 S HA -0.084 4.385 4.470 -0.001 0.000 0.235 168 S C 2.087 176.646 174.600 -0.067 0.000 0.988 168 S CA 0.711 58.860 58.200 -0.085 0.000 0.944 168 S CB -0.656 62.522 63.200 -0.037 0.000 0.762 168 S HN 0.602 nan 8.310 nan 0.000 0.526 169 I N -0.360 120.153 120.570 -0.095 0.000 2.454 169 I HA 0.136 4.305 4.170 -0.001 0.000 0.254 169 I C 1.215 177.315 176.117 -0.029 0.000 1.156 169 I CA 0.444 61.736 61.300 -0.014 0.000 1.433 169 I CB -0.999 37.028 38.000 0.045 0.000 1.082 169 I HN 0.333 nan 8.210 nan 0.000 0.432 170 A N 1.467 124.236 122.820 -0.086 0.000 2.304 170 A HA 0.271 4.590 4.320 -0.001 0.000 0.271 170 A C 1.247 178.753 177.584 -0.130 0.000 1.091 170 A CA -0.421 51.566 52.037 -0.085 0.000 0.812 170 A CB 0.540 19.460 19.000 -0.133 0.000 1.056 170 A HN 0.290 nan 8.150 nan 0.000 0.489 171 K N -0.545 119.745 120.400 -0.183 0.000 2.057 171 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 171 K C -0.700 175.558 176.600 -0.571 0.000 1.049 171 K CA 1.622 57.669 56.287 -0.400 0.000 0.931 171 K CB -0.186 32.016 32.500 -0.496 0.000 0.714 171 K HN 0.649 nan 8.250 nan 0.000 0.440 172 Y N 0.449 120.664 120.300 -0.142 0.000 2.646 172 Y HA 0.278 4.827 4.550 -0.001 0.000 0.334 172 Y C -2.568 173.237 175.900 -0.160 0.000 1.004 172 Y CA -3.353 54.665 58.100 -0.137 0.000 1.301 172 Y CB 0.934 39.313 38.460 -0.135 0.000 1.093 172 Y HN -0.059 nan 8.280 nan 0.000 0.530 173 P HA 0.216 nan 4.420 nan 0.000 0.276 173 P C -0.741 176.560 177.300 0.001 0.000 1.230 173 P CA -0.123 62.941 63.100 -0.061 0.000 0.776 173 P CB 1.452 33.125 31.700 -0.046 0.000 0.888 174 V N 3.180 123.073 119.914 -0.036 0.000 2.577 174 V HA 0.635 4.754 4.120 -0.001 0.000 0.303 174 V C 0.564 176.771 176.094 0.188 0.000 1.042 174 V CA -0.607 61.776 62.300 0.139 0.000 0.872 174 V CB 1.929 33.807 31.823 0.093 0.000 0.998 174 V HN 0.694 nan 8.190 nan 0.000 0.423 175 G N 4.528 113.474 108.800 0.242 0.000 2.332 175 G HA2 0.733 4.692 3.960 -0.001 0.000 0.310 175 G HA3 0.733 4.692 3.960 -0.001 0.000 0.310 175 G C -0.791 174.263 174.900 0.257 0.000 1.123 175 G CA -0.458 44.796 45.100 0.257 0.000 0.873 175 G HN 0.610 nan 8.290 nan 0.000 0.460 176 I N 1.570 122.319 120.570 0.297 0.000 2.410 176 I HA 0.313 4.482 4.170 -0.001 0.000 0.286 176 I C -0.667 175.610 176.117 0.267 0.000 1.009 176 I CA -0.642 60.796 61.300 0.231 0.000 1.111 176 I CB 2.075 40.205 38.000 0.217 0.000 1.262 176 I HN 0.498 nan 8.210 nan 0.000 0.443 177 E N 6.353 126.693 120.200 0.233 0.000 2.234 177 E HA 0.668 5.017 4.350 -0.001 0.000 0.266 177 E C -1.900 174.816 176.600 0.192 0.000 0.877 177 E CA -0.538 56.030 56.400 0.279 0.000 0.758 177 E CB 2.074 31.981 29.700 0.345 0.000 1.170 177 E HN 0.278 nan 8.360 nan 0.000 0.415 178 V N 3.277 123.300 119.914 0.181 0.000 2.686 178 V HA 0.942 5.062 4.120 -0.001 0.000 0.306 178 V C 0.157 176.317 176.094 0.110 0.000 1.065 178 V CA -0.137 62.235 62.300 0.120 0.000 0.894 178 V CB 1.676 33.555 31.823 0.094 0.000 1.004 178 V HN 0.790 nan 8.190 nan 0.000 0.424 179 G N 4.045 112.889 108.800 0.073 0.000 2.687 179 G HA2 0.836 4.796 3.960 -0.001 0.000 0.291 179 G HA3 0.836 4.796 3.960 -0.001 0.000 0.291 179 G C -3.401 171.512 174.900 0.021 0.000 1.420 179 G CA -1.289 43.837 45.100 0.043 0.000 0.796 179 G HN 0.500 nan 8.290 nan 0.000 0.485 180 P HA 0.373 nan 4.420 nan 0.000 0.292 180 P C -1.282 176.003 177.300 -0.025 0.000 1.283 180 P CA -0.317 62.773 63.100 -0.018 0.000 0.835 180 P CB 2.135 33.818 31.700 -0.028 0.000 1.017 181 Q N 3.409 123.181 119.800 -0.047 0.000 2.268 181 Q HA 0.427 4.767 4.340 -0.001 0.000 0.266 181 Q C -2.843 173.075 176.000 -0.135 0.000 1.006 181 Q CA -2.213 53.554 55.803 -0.059 0.000 0.824 181 Q CB 2.252 30.981 28.738 -0.015 0.000 1.306 181 Q HN 0.225 nan 8.270 nan 0.000 0.424 182 P HA -0.034 nan 4.420 nan 0.000 0.266 182 P C -0.958 176.263 177.300 -0.132 0.000 1.195 182 P CA 0.208 63.212 63.100 -0.160 0.000 0.768 182 P CB 0.405 32.056 31.700 -0.082 0.000 0.838 183 H N 1.480 120.544 119.070 -0.009 0.000 2.771 183 H HA 0.209 4.764 4.556 -0.001 0.000 0.364 183 H C 1.791 177.106 175.328 -0.021 0.000 1.133 183 H CA 1.205 57.249 56.048 -0.008 0.000 1.423 183 H CB -0.091 29.667 29.762 -0.008 0.000 1.425 183 H HN 0.793 nan 8.280 nan 0.000 0.606 184 G N 1.217 110.085 108.800 0.113 0.000 2.162 184 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 184 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 184 G C -0.147 174.751 174.900 -0.004 0.000 0.976 184 G CA 0.379 45.500 45.100 0.035 0.000 0.655 184 G HN 0.548 nan 8.290 nan 0.000 0.533 185 V N 0.632 120.540 119.914 -0.010 0.000 2.680 185 V HA 0.709 4.828 4.120 -0.001 0.000 0.309 185 V C 0.215 176.264 176.094 -0.076 0.000 1.052 185 V CA -0.857 61.413 62.300 -0.050 0.000 0.908 185 V CB 2.097 33.891 31.823 -0.049 0.000 1.001 185 V HN 0.245 nan 8.190 nan 0.000 0.431 186 L N 5.001 126.144 121.223 -0.134 0.000 2.316 186 L HA 0.578 4.917 4.340 -0.001 0.000 0.280 186 L C 0.024 176.796 176.870 -0.163 0.000 1.006 186 L CA -0.371 54.352 54.840 -0.196 0.000 0.836 186 L CB 1.281 43.107 42.059 -0.389 0.000 1.221 186 L HN 0.549 nan 8.230 nan 0.000 0.418 187 R N 1.774 122.208 120.500 -0.111 0.000 2.368 187 R HA 0.470 4.809 4.340 -0.001 0.000 0.302 187 R C 0.818 177.072 176.300 -0.077 0.000 1.002 187 R CA -0.238 55.812 56.100 -0.082 0.000 0.929 187 R CB 1.842 32.111 30.300 -0.051 0.000 1.073 187 R HN 0.762 nan 8.270 nan 0.000 0.464 188 A N 2.727 125.507 122.820 -0.066 0.000 1.902 188 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 188 A C 1.521 179.093 177.584 -0.020 0.000 1.181 188 A CA 1.934 53.944 52.037 -0.045 0.000 0.623 188 A CB -0.414 18.565 19.000 -0.035 0.000 0.818 188 A HN 0.904 nan 8.150 nan 0.000 0.443 189 D N 0.549 120.938 120.400 -0.018 0.000 2.123 189 D HA -0.197 4.443 4.640 -0.001 0.000 0.196 189 D C 1.610 177.911 176.300 0.002 0.000 0.992 189 D CA 1.430 55.427 54.000 -0.006 0.000 0.833 189 D CB -0.603 40.193 40.800 -0.008 0.000 0.954 189 D HN 0.347 nan 8.370 nan 0.000 0.455 190 I N 0.237 120.806 120.570 -0.002 0.000 2.252 190 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 190 I C 2.654 178.784 176.117 0.022 0.000 1.102 190 I CA 0.525 61.833 61.300 0.012 0.000 1.385 190 I CB -0.824 37.180 38.000 0.008 0.000 1.064 190 I HN 0.104 nan 8.210 nan 0.000 0.414 191 L N 0.358 121.587 121.223 0.010 0.000 2.017 191 L HA -0.258 4.081 4.340 -0.001 0.000 0.208 191 L C 2.283 179.179 176.870 0.044 0.000 1.073 191 L CA 1.437 56.293 54.840 0.027 0.000 0.745 191 L CB -0.493 41.577 42.059 0.018 0.000 0.894 191 L HN 0.202 nan 8.230 nan 0.000 0.432 192 D N -0.385 120.035 120.400 0.033 0.000 2.116 192 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 192 D C 1.248 177.574 176.300 0.045 0.000 0.998 192 D CA 0.928 54.951 54.000 0.038 0.000 0.836 192 D CB -0.171 40.644 40.800 0.025 0.000 0.951 192 D HN 0.413 nan 8.370 nan 0.000 0.449 199 K N 0.419 120.712 120.400 -0.178 0.000 2.032 199 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 199 K C 1.961 178.473 176.600 -0.146 0.000 1.048 199 K CA 1.886 58.043 56.287 -0.216 0.000 0.927 199 K CB -0.014 32.294 32.500 -0.320 0.000 0.712 199 K HN 0.378 nan 8.250 nan 0.000 0.441 200 H N -0.203 118.913 119.070 0.076 0.000 2.389 200 H HA -0.002 4.553 4.556 -0.001 0.000 0.299 200 H C 2.069 177.560 175.328 0.271 0.000 1.081 200 H CA 1.246 57.431 56.048 0.228 0.000 1.345 200 H CB -0.269 29.593 29.762 0.166 0.000 1.393 200 H HN 0.390 nan 8.280 nan 0.000 0.520 201 A N 1.323 124.269 122.820 0.209 0.000 1.883 201 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 201 A C 2.684 180.388 177.584 0.201 0.000 1.186 201 A CA 1.229 53.378 52.037 0.186 0.000 0.624 201 A CB -0.918 18.064 19.000 -0.029 0.000 0.822 201 A HN 0.278 nan 8.150 nan 0.000 0.444 202 L N -0.657 120.588 121.223 0.036 0.000 2.093 202 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 202 L C 2.101 179.016 176.870 0.076 0.000 1.085 202 L CA 1.280 56.149 54.840 0.048 0.000 0.755 202 L CB -0.699 41.311 42.059 -0.081 0.000 0.904 202 L HN 0.286 nan 8.230 nan 0.000 0.435 203 D N -0.060 120.402 120.400 0.104 0.000 2.123 203 D HA -0.242 4.398 4.640 -0.001 0.000 0.196 203 D C 1.858 178.170 176.300 0.019 0.000 0.992 203 D CA 1.247 55.322 54.000 0.125 0.000 0.833 203 D CB -0.280 40.693 40.800 0.287 0.000 0.954 203 D HN 0.207 nan 8.370 nan 0.000 0.455 204 F N 1.370 121.165 119.950 -0.260 0.000 2.069 204 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 204 F C 2.149 177.846 175.800 -0.172 0.000 1.113 204 F CA 1.338 58.999 58.000 -0.564 0.000 1.214 204 F CB -0.373 38.263 39.000 -0.607 0.000 0.978 204 F HN -0.103 nan 8.300 nan 0.000 0.474 205 I N 0.199 120.757 120.570 -0.020 0.000 2.163 205 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 205 I C 2.606 178.733 176.117 0.016 0.000 1.085 205 I CA 1.861 63.166 61.300 0.007 0.000 1.347 205 I CB -0.813 37.308 38.000 0.201 0.000 1.044 205 I HN 0.347 nan 8.210 nan 0.000 0.408 206 Q N 0.900 120.703 119.800 0.005 0.000 2.030 206 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 206 Q C 2.453 178.444 176.000 -0.016 0.000 0.986 206 Q CA 1.578 57.381 55.803 -0.001 0.000 0.843 206 Q CB 0.045 28.779 28.738 -0.007 0.000 0.904 206 Q HN 0.308 nan 8.270 nan 0.000 0.420 207 R N -0.043 120.434 120.500 -0.038 0.000 2.091 207 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 207 R C 2.107 178.405 176.300 -0.003 0.000 1.136 207 R CA 1.314 57.399 56.100 -0.025 0.000 0.959 207 R CB -1.316 28.988 30.300 0.007 0.000 0.856 207 R HN 0.387 nan 8.270 nan 0.000 0.437 208 F N 2.755 122.602 119.950 -0.171 0.000 2.069 208 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 208 F C 1.763 177.535 175.800 -0.046 0.000 1.113 208 F CA 1.656 59.601 58.000 -0.093 0.000 1.214 208 F CB -0.382 38.365 39.000 -0.422 0.000 0.978 208 F HN -0.009 nan 8.300 nan 0.000 0.474 209 N N 0.677 119.369 118.700 -0.014 0.000 2.205 209 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 209 N C 1.546 176.967 175.510 -0.148 0.000 1.015 209 N CA 1.597 54.591 53.050 -0.093 0.000 0.862 209 N CB -0.475 38.026 38.487 0.023 0.000 0.986 209 N HN 0.542 nan 8.380 nan 0.000 0.429 210 E N -0.776 119.355 120.200 -0.116 0.000 2.481 210 E HA 0.112 4.462 4.350 -0.001 0.000 0.195 210 E C 0.656 177.174 176.600 -0.136 0.000 1.047 210 E CA 0.303 56.642 56.400 -0.103 0.000 0.867 210 E CB 0.108 29.767 29.700 -0.068 0.000 0.858 210 E HN 0.432 nan 8.360 nan 0.000 0.513 211 G N 2.309 110.988 108.800 -0.202 0.000 2.163 211 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.213 211 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.213 211 G C 0.186 174.964 174.900 -0.202 0.000 0.991 211 G CA -0.051 44.924 45.100 -0.210 0.000 0.653 211 G HN 0.186 nan 8.290 nan 0.000 0.518 212 K N 1.085 121.351 120.400 -0.222 0.000 2.484 212 K HA 0.269 4.588 4.320 -0.001 0.000 0.280 212 K C 0.057 176.426 176.600 -0.386 0.000 1.013 212 K CA 0.377 56.452 56.287 -0.353 0.000 1.029 212 K CB 0.140 32.334 32.500 -0.509 0.000 0.902 212 K HN 0.432 nan 8.250 nan 0.000 0.481 213 E N 3.596 123.597 120.200 -0.331 0.000 2.174 213 E HA 0.186 4.535 4.350 -0.001 0.000 0.282 213 E C -1.159 175.301 176.600 -0.233 0.000 0.992 213 E CA -0.516 55.791 56.400 -0.155 0.000 0.803 213 E CB 0.781 30.438 29.700 -0.071 0.000 1.090 213 E HN 0.330 nan 8.360 nan 0.000 0.396 214 F N 4.431 124.432 119.950 0.085 0.000 2.404 214 F HA 0.319 4.846 4.527 -0.001 0.000 0.354 214 F C -1.901 173.946 175.800 0.077 0.000 1.122 214 F CA -2.343 55.726 58.000 0.115 0.000 1.080 214 F CB 0.884 39.995 39.000 0.185 0.000 1.131 214 F HN 0.307 nan 8.300 nan 0.000 0.471 215 P HA 0.231 nan 4.420 nan 0.000 0.275 215 P C -2.654 174.698 177.300 0.087 0.000 1.266 215 P CA -1.606 61.558 63.100 0.106 0.000 0.793 215 P CB -0.026 31.713 31.700 0.065 0.000 1.074 216 P HA 0.027 nan 4.420 nan 0.000 0.267 216 P C -0.409 176.850 177.300 -0.068 0.000 1.200 216 P CA 0.259 63.358 63.100 -0.001 0.000 0.772 216 P CB 0.054 31.754 31.700 -0.001 0.000 0.855 217 C N 0.406 119.622 119.300 -0.139 0.000 3.318 217 C HA 0.972 5.432 4.460 -0.001 0.000 0.329 217 C C -0.968 173.904 174.990 -0.197 0.000 1.449 217 C CA -0.930 57.903 59.018 -0.308 0.000 1.397 217 C CB 1.186 28.464 27.740 -0.768 0.000 1.810 217 C HN 0.671 nan 8.230 nan 0.000 0.449 218 A N 0.636 123.350 122.820 -0.177 0.000 2.515 218 A HA 0.918 5.238 4.320 -0.001 0.000 0.298 218 A C -0.928 176.662 177.584 0.011 0.000 1.059 218 A CA -0.443 51.557 52.037 -0.062 0.000 0.698 218 A CB 1.188 20.167 19.000 -0.035 0.000 1.289 218 A HN 1.970 nan 8.150 nan 0.000 0.404 219 I N -1.321 119.261 120.570 0.020 0.000 2.769 219 I HA 0.639 4.809 4.170 -0.001 0.000 0.298 219 I C -1.529 174.588 176.117 0.001 0.000 1.128 219 I CA -0.891 60.439 61.300 0.050 0.000 1.031 219 I CB 2.291 40.346 38.000 0.091 0.000 1.235 219 I HN 0.328 nan 8.210 nan 0.000 0.423 220 D N 4.133 124.518 120.400 -0.026 0.000 2.302 220 D HA 0.536 5.175 4.640 -0.001 0.000 0.248 220 D C -0.141 176.115 176.300 -0.073 0.000 1.094 220 D CA 0.103 54.041 54.000 -0.102 0.000 0.897 220 D CB 2.153 42.856 40.800 -0.163 0.000 1.200 220 D HN 0.596 nan 8.370 nan 0.000 0.429 221 V N -0.314 119.528 119.914 -0.119 0.000 3.040 221 V HA 0.598 4.717 4.120 -0.001 0.000 0.312 221 V C -1.474 174.547 176.094 -0.121 0.000 1.115 221 V CA -0.905 61.412 62.300 0.028 0.000 0.998 221 V CB 1.643 33.537 31.823 0.118 0.000 1.042 221 V HN 0.321 nan 8.190 nan 0.000 0.433 222 Y N 1.448 121.884 120.300 0.227 0.000 2.356 222 Y HA 0.614 5.163 4.550 -0.001 0.000 0.334 222 Y C 0.348 176.477 175.900 0.381 0.000 0.958 222 Y CA -0.504 57.776 58.100 0.300 0.000 1.196 222 Y CB 1.619 40.349 38.460 0.450 0.000 1.137 222 Y HN 0.741 nan 8.280 nan 0.000 0.485 223 K N 4.651 125.262 120.400 0.351 0.000 2.183 223 K HA 0.415 4.734 4.320 -0.001 0.000 0.274 223 K C 0.042 176.831 176.600 0.315 0.000 1.009 223 K CA -0.563 55.890 56.287 0.277 0.000 0.888 223 K CB 1.010 33.604 32.500 0.156 0.000 1.078 223 K HN 0.830 nan 8.250 nan 0.000 0.459 227 K N 0.921 121.266 120.400 -0.093 0.000 2.237 227 K HA 0.490 4.809 4.320 -0.001 0.000 0.270 227 K C -0.758 175.689 176.600 -0.255 0.000 1.015 227 K CA -0.592 55.595 56.287 -0.168 0.000 0.949 227 K CB 1.500 33.912 32.500 -0.146 0.000 0.976 227 K HN 0.285 nan 8.250 nan 0.000 0.472 228 V N 2.506 122.152 119.914 -0.446 0.000 2.409 228 V HA 0.107 4.227 4.120 -0.001 0.000 0.291 228 V C -0.440 175.434 176.094 -0.367 0.000 1.020 228 V CA -0.853 61.160 62.300 -0.478 0.000 0.848 228 V CB 1.535 32.816 31.823 -0.904 0.000 0.990 228 V HN 0.744 nan 8.190 nan 0.000 0.430 229 D N 2.437 122.714 120.400 -0.205 0.000 2.312 229 D HA 0.300 4.939 4.640 -0.001 0.000 0.248 229 D C -0.438 175.717 176.300 -0.242 0.000 1.086 229 D CA -0.113 53.784 54.000 -0.172 0.000 0.948 229 D CB 0.726 41.479 40.800 -0.078 0.000 1.162 229 D HN 0.394 nan 8.370 nan 0.000 0.446 230 Y N 0.925 121.100 120.300 -0.208 0.000 2.597 230 Y HA 0.160 4.709 4.550 -0.001 0.000 0.336 230 Y C -1.425 174.204 175.900 -0.452 0.000 1.216 230 Y CA -1.156 56.639 58.100 -0.509 0.000 1.463 230 Y CB -0.190 38.097 38.460 -0.289 0.000 1.303 230 Y HN 0.265 nan 8.280 nan 0.000 0.576 231 P HA 0.120 nan 4.420 nan 0.000 0.266 231 P C -0.695 176.542 177.300 -0.104 0.000 1.195 231 P CA 0.190 63.151 63.100 -0.231 0.000 0.768 231 P CB 0.586 32.139 31.700 -0.246 0.000 0.838 232 R N 2.064 122.531 120.500 -0.055 0.000 2.795 232 R HA 0.418 4.757 4.340 -0.001 0.000 0.275 232 R C -0.103 176.186 176.300 -0.018 0.000 0.981 232 R CA -0.980 55.105 56.100 -0.025 0.000 0.917 232 R CB 1.653 31.949 30.300 -0.007 0.000 1.202 232 R HN 0.420 nan 8.270 nan 0.000 0.469 233 N N 1.506 120.199 118.700 -0.012 0.000 2.408 233 N HA 0.007 4.746 4.740 -0.001 0.000 0.260 233 N C 0.968 176.475 175.510 -0.004 0.000 1.242 233 N CA -0.194 52.852 53.050 -0.007 0.000 0.959 233 N CB 0.708 39.191 38.487 -0.006 0.000 1.201 233 N HN 0.532 nan 8.380 nan 0.000 0.511 234 E N 0.565 120.764 120.200 -0.002 0.000 2.136 234 E HA -0.180 4.169 4.350 -0.001 0.000 0.202 234 E C 1.450 178.050 176.600 0.000 0.000 1.019 234 E CA 1.476 57.876 56.400 -0.001 0.000 0.819 234 E CB -0.295 29.405 29.700 -0.000 0.000 0.739 234 E HN 0.471 nan 8.360 nan 0.000 0.458 235 S N -0.869 114.831 115.700 -0.000 0.000 2.419 235 S HA -0.008 4.461 4.470 -0.001 0.000 0.233 235 S C 1.674 176.276 174.600 0.003 0.000 1.016 235 S CA 1.057 59.257 58.200 0.001 0.000 0.974 235 S CB 0.073 63.272 63.200 -0.001 0.000 0.786 235 S HN 0.570 nan 8.310 nan 0.000 0.492 236 G N 2.097 110.898 108.800 0.003 0.000 2.179 236 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.220 236 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.220 236 G C -0.309 174.596 174.900 0.008 0.000 0.990 236 G CA 0.007 45.112 45.100 0.008 0.000 0.646 236 G HN 0.631 nan 8.290 nan 0.000 0.517 237 D N 0.652 121.052 120.400 -0.000 0.000 2.344 237 D HA 0.409 5.049 4.640 -0.001 0.000 0.244 237 D C 0.686 176.977 176.300 -0.014 0.000 1.134 237 D CA -0.557 53.439 54.000 -0.007 0.000 0.930 237 D CB 1.641 42.432 40.800 -0.013 0.000 1.175 237 D HN 0.154 nan 8.370 nan 0.000 0.437 238 V N 0.843 120.739 119.914 -0.031 0.000 2.585 238 V HA 0.240 4.359 4.120 -0.001 0.000 0.296 238 V C 1.286 177.356 176.094 -0.040 0.000 1.035 238 V CA 0.475 62.740 62.300 -0.058 0.000 1.084 238 V CB 0.734 32.468 31.823 -0.149 0.000 0.953 238 V HN 0.859 nan 8.190 nan 0.000 0.483 239 A N 4.155 126.954 122.820 -0.035 0.000 2.252 239 A HA 0.776 5.095 4.320 -0.001 0.000 0.213 239 A C 0.782 178.365 177.584 -0.003 0.000 1.188 239 A CA 0.706 52.731 52.037 -0.020 0.000 0.863 239 A CB 0.232 19.218 19.000 -0.023 0.000 0.893 239 A HN 1.220 nan 8.150 nan 0.000 0.495 240 A N -0.872 121.946 122.820 -0.002 0.000 2.604 240 A HA 0.607 4.927 4.320 -0.001 0.000 0.295 240 A C -0.571 177.117 177.584 0.172 0.000 1.067 240 A CA 0.072 52.151 52.037 0.070 0.000 0.683 240 A CB 0.610 19.652 19.000 0.071 0.000 1.281 240 A HN 1.256 nan 8.150 nan 0.000 0.407 241 V N -0.564 119.514 119.914 0.274 0.000 3.103 241 V HA 0.724 4.844 4.120 -0.001 0.000 0.318 241 V C 0.156 176.583 176.094 0.555 0.000 1.114 241 V CA -1.257 61.279 62.300 0.394 0.000 1.020 241 V CB 1.267 33.227 31.823 0.228 0.000 1.085 241 V HN 0.753 nan 8.190 nan 0.000 0.446 242 I N 2.734 123.631 120.570 0.544 0.000 2.741 242 I HA 0.043 4.212 4.170 -0.001 0.000 0.288 242 I C 0.869 177.093 176.117 0.179 0.000 1.192 242 I CA 0.653 62.147 61.300 0.323 0.000 1.426 242 I CB -0.697 37.432 38.000 0.215 0.000 1.367 242 I HN 0.869 nan 8.210 nan 0.000 0.563 243 H N 10.110 129.186 119.070 0.011 0.000 2.815 243 H HA 0.065 4.620 4.556 -0.001 0.000 0.350 243 H C -1.488 173.821 175.328 -0.032 0.000 1.080 243 H CA -1.070 54.974 56.048 -0.006 0.000 1.433 243 H CB 1.472 31.196 29.762 -0.063 0.000 1.432 243 H HN 0.338 nan 8.280 nan 0.000 0.592 244 P HA -0.131 nan 4.420 nan 0.000 0.221 244 P C 0.636 177.961 177.300 0.043 0.000 1.145 244 P CA 0.996 64.044 63.100 -0.087 0.000 0.795 244 P CB 0.474 32.080 31.700 -0.157 0.000 0.775 245 N N -0.596 118.262 118.700 0.263 0.000 2.396 245 N HA -0.062 4.678 4.740 -0.001 0.000 0.180 245 N C 1.552 177.065 175.510 0.006 0.000 1.028 245 N CA 0.478 53.616 53.050 0.147 0.000 0.893 245 N CB -0.776 37.800 38.487 0.148 0.000 0.967 245 N HN 0.152 nan 8.380 nan 0.000 0.440 246 L N 0.401 121.610 121.223 -0.023 0.000 2.298 246 L HA 0.205 4.544 4.340 -0.001 0.000 0.209 246 L C 0.337 177.116 176.870 -0.151 0.000 1.084 246 L CA 0.600 55.334 54.840 -0.177 0.000 0.816 246 L CB -0.659 41.205 42.059 -0.325 0.000 0.967 246 L HN -0.053 nan 8.230 nan 0.000 0.460 247 Q N 1.330 121.084 119.800 -0.077 0.000 2.398 247 Q HA -0.068 4.271 4.340 -0.001 0.000 0.329 247 Q C 0.189 176.152 176.000 -0.061 0.000 1.079 247 Q CA 1.375 57.147 55.803 -0.051 0.000 1.041 247 Q CB -0.216 28.513 28.738 -0.014 0.000 1.084 247 Q HN 0.494 nan 8.270 nan 0.000 0.386 248 D N 2.362 122.721 120.400 -0.068 0.000 2.978 248 D HA -0.182 4.458 4.640 -0.001 0.000 0.205 248 D C -0.515 175.737 176.300 -0.079 0.000 1.093 248 D CA 1.133 55.094 54.000 -0.065 0.000 1.006 248 D CB -0.548 40.230 40.800 -0.037 0.000 1.116 248 D HN 0.691 nan 8.370 nan 0.000 0.419 249 Q N 0.956 120.688 119.800 -0.113 0.000 2.286 249 Q HA 0.173 4.512 4.340 -0.001 0.000 0.281 249 Q C -0.511 175.392 176.000 -0.161 0.000 0.897 249 Q CA -0.011 55.728 55.803 -0.107 0.000 1.023 249 Q CB -0.083 28.591 28.738 -0.107 0.000 1.151 249 Q HN 0.382 nan 8.270 nan 0.000 0.445 250 D N -0.202 120.062 120.400 -0.226 0.000 2.472 250 D HA -0.073 4.566 4.640 -0.001 0.000 0.237 250 D C 0.182 176.297 176.300 -0.308 0.000 1.141 250 D CA 0.545 54.274 54.000 -0.451 0.000 0.875 250 D CB 0.223 40.607 40.800 -0.694 0.000 1.192 250 D HN 0.249 nan 8.370 nan 0.000 0.450 251 W N -1.155 120.011 121.300 -0.223 0.000 1.281 251 W HA -0.283 4.377 4.660 -0.001 0.000 0.233 251 W C 0.418 176.942 176.519 0.008 0.000 0.961 251 W CA 0.218 57.408 57.345 -0.258 0.000 0.387 251 W CB -1.352 27.885 29.460 -0.372 0.000 1.962 251 W HN 0.225 nan 8.180 nan 0.000 1.278 252 K N 2.597 123.095 120.400 0.165 0.000 2.249 252 K HA 0.230 4.549 4.320 -0.001 0.000 0.280 252 K C -1.888 174.757 176.600 0.075 0.000 1.033 252 K CA -1.668 54.711 56.287 0.152 0.000 0.946 252 K CB 0.406 32.933 32.500 0.045 0.000 1.005 252 K HN -0.337 nan 8.250 nan 0.000 0.469 253 P HA -0.052 nan 4.420 nan 0.000 0.265 253 P C -1.014 175.975 177.300 -0.518 0.000 1.193 253 P CA -0.171 62.723 63.100 -0.343 0.000 0.765 253 P CB 0.499 32.080 31.700 -0.199 0.000 0.823 254 L N 4.667 125.502 121.223 -0.647 0.000 2.381 254 L HA 0.414 4.753 4.340 -0.001 0.000 0.274 254 L C -0.274 176.248 176.870 -0.580 0.000 0.988 254 L CA -0.521 53.996 54.840 -0.539 0.000 0.824 254 L CB 0.917 42.750 42.059 -0.376 0.000 1.263 254 L HN 0.390 nan 8.230 nan 0.000 0.410 255 H N 4.517 123.504 119.070 -0.138 0.000 2.525 255 H HA 0.377 4.932 4.556 -0.001 0.000 0.340 255 H C -1.995 173.282 175.328 -0.085 0.000 1.168 255 H CA -1.988 53.998 56.048 -0.103 0.000 1.247 255 H CB 1.020 30.735 29.762 -0.080 0.000 1.568 255 H HN 0.387 nan 8.280 nan 0.000 0.536 256 P HA -0.192 nan 4.420 nan 0.000 0.220 256 P C 1.334 178.637 177.300 0.005 0.000 1.155 256 P CA 2.262 65.374 63.100 0.020 0.000 0.880 256 P CB -0.023 31.691 31.700 0.024 0.000 0.790 257 G N -2.258 106.549 108.800 0.011 0.000 3.042 257 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.212 257 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.212 257 G C 0.003 174.879 174.900 -0.040 0.000 1.166 257 G CA -0.093 44.999 45.100 -0.012 0.000 0.767 257 G HN 0.179 nan 8.290 nan 0.000 0.546 258 D N 1.511 121.882 120.400 -0.048 0.000 2.372 258 D HA 0.249 4.888 4.640 -0.001 0.000 0.243 258 D C -2.103 174.083 176.300 -0.191 0.000 1.121 258 D CA -1.370 52.565 54.000 -0.108 0.000 0.898 258 D CB 1.682 42.415 40.800 -0.112 0.000 1.202 258 D HN 0.085 nan 8.370 nan 0.000 0.428 259 P HA 0.068 nan 4.420 nan 0.000 0.280 259 P C 0.082 177.133 177.300 -0.415 0.000 1.244 259 P CA -0.234 62.602 63.100 -0.441 0.000 0.784 259 P CB 1.498 32.633 31.700 -0.942 0.000 0.913 260 V N 2.124 121.845 119.914 -0.323 0.000 3.137 260 V HA 0.223 4.342 4.120 -0.001 0.000 0.236 260 V C 0.262 176.034 176.094 -0.537 0.000 1.260 260 V CA 1.038 63.036 62.300 -0.504 0.000 1.244 260 V CB -0.200 31.301 31.823 -0.537 0.000 1.016 260 V HN 0.329 nan 8.190 nan 0.000 0.477 261 F N -1.031 118.986 119.950 0.111 0.000 2.611 261 F HA 0.783 5.310 4.527 -0.001 0.000 0.324 261 F C -0.435 175.488 175.800 0.206 0.000 1.061 261 F CA -1.152 56.948 58.000 0.167 0.000 0.954 261 F CB 1.908 40.998 39.000 0.151 0.000 1.301 261 F HN -0.263 nan 8.300 nan 0.000 0.482 262 V N 1.322 121.472 119.914 0.393 0.000 2.808 262 V HA 0.646 4.766 4.120 -0.001 0.000 0.308 262 V C -0.709 175.491 176.094 0.176 0.000 1.099 262 V CA -0.504 61.945 62.300 0.249 0.000 0.920 262 V CB 2.069 33.973 31.823 0.135 0.000 1.014 262 V HN 0.927 nan 8.190 nan 0.000 0.425 263 S N 5.894 121.670 115.700 0.128 0.000 2.693 263 S HA 0.501 4.971 4.470 -0.001 0.000 0.276 263 S C 1.040 175.675 174.600 0.058 0.000 1.192 263 S CA -0.646 57.604 58.200 0.084 0.000 0.994 263 S CB 1.371 64.610 63.200 0.065 0.000 1.012 263 S HN 0.713 nan 8.310 nan 0.000 0.550 264 L N 0.102 121.349 121.223 0.040 0.000 2.083 264 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 264 L C 1.532 178.417 176.870 0.024 0.000 1.083 264 L CA 1.392 56.248 54.840 0.026 0.000 0.752 264 L CB -0.637 41.432 42.059 0.017 0.000 0.899 264 L HN 0.670 nan 8.230 nan 0.000 0.433 265 D N -0.210 120.207 120.400 0.027 0.000 2.378 265 D HA 0.023 4.663 4.640 -0.001 0.000 0.227 265 D C 1.501 177.820 176.300 0.031 0.000 1.012 265 D CA 1.029 55.044 54.000 0.025 0.000 0.905 265 D CB 0.187 41.001 40.800 0.024 0.000 0.895 265 D HN 0.407 nan 8.370 nan 0.000 0.532 266 G N 0.589 109.413 108.800 0.040 0.000 2.175 266 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.244 266 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.244 266 G C 0.497 175.437 174.900 0.067 0.000 0.982 266 G CA 0.146 45.274 45.100 0.048 0.000 0.641 266 G HN 0.357 nan 8.290 nan 0.000 0.527 267 K N 1.133 121.574 120.400 0.070 0.000 2.472 267 K HA 0.443 4.762 4.320 -0.001 0.000 0.280 267 K C 0.400 177.071 176.600 0.117 0.000 1.028 267 K CA 0.046 56.381 56.287 0.079 0.000 1.045 267 K CB 0.658 33.200 32.500 0.071 0.000 0.902 267 K HN 0.240 nan 8.250 nan 0.000 0.478 268 V N 6.830 126.815 119.914 0.118 0.000 2.481 268 V HA 0.383 4.503 4.120 -0.001 0.000 0.286 268 V C 0.162 176.327 176.094 0.119 0.000 1.042 268 V CA -0.673 61.718 62.300 0.151 0.000 0.928 268 V CB 1.139 33.038 31.823 0.128 0.000 0.986 268 V HN 0.671 nan 8.190 nan 0.000 0.462 269 I N 7.677 128.341 120.570 0.158 0.000 2.355 269 I HA 0.395 4.564 4.170 -0.001 0.000 0.288 269 I C -2.239 173.929 176.117 0.085 0.000 0.999 269 I CA -1.842 59.553 61.300 0.159 0.000 1.163 269 I CB 2.258 40.436 38.000 0.297 0.000 1.316 269 I HN 0.468 nan 8.210 nan 0.000 0.454 270 P HA 0.121 nan 4.420 nan 0.000 0.278 270 P C 0.644 177.941 177.300 -0.005 0.000 1.266 270 P CA -0.589 62.496 63.100 -0.025 0.000 0.807 270 P CB 1.534 33.223 31.700 -0.018 0.000 1.094 271 L N 1.138 122.335 121.223 -0.042 0.000 2.013 271 L HA 0.014 4.353 4.340 -0.001 0.000 0.212 271 L C 1.178 178.067 176.870 0.031 0.000 1.073 271 L CA 2.939 57.775 54.840 -0.007 0.000 0.753 271 L CB -1.486 40.547 42.059 -0.042 0.000 0.890 271 L HN 0.872 nan 8.230 nan 0.000 0.432 272 G N -2.294 106.517 108.800 0.018 0.000 2.741 272 G HA2 0.323 4.282 3.960 -0.001 0.000 0.222 272 G HA3 0.323 4.282 3.960 -0.001 0.000 0.222 272 G C 0.565 175.477 174.900 0.020 0.000 1.364 272 G CA -0.252 44.862 45.100 0.024 0.000 0.866 272 G HN 1.710 nan 8.290 nan 0.000 0.555 273 G N -1.219 107.593 108.800 0.019 0.000 2.693 273 G HA2 0.314 4.274 3.960 -0.001 0.000 0.226 273 G HA3 0.314 4.274 3.960 -0.001 0.000 0.226 273 G C 0.236 175.145 174.900 0.014 0.000 1.354 273 G CA 0.933 46.043 45.100 0.016 0.000 0.873 273 G HN 2.508 nan 8.290 nan 0.000 0.562 274 D N -1.483 118.926 120.400 0.014 0.000 2.540 274 D HA 0.378 5.017 4.640 -0.001 0.000 0.229 274 D C 0.877 177.189 176.300 0.019 0.000 1.250 274 D CA 0.739 54.748 54.000 0.015 0.000 0.817 274 D CB -0.734 40.074 40.800 0.013 0.000 1.060 274 D HN 1.346 nan 8.370 nan 0.000 0.508 275 C N -1.548 117.763 119.300 0.018 0.000 3.090 275 C HA 0.812 5.272 4.460 -0.001 0.000 0.305 275 C C 0.146 175.135 174.990 -0.002 0.000 1.292 275 C CA -0.690 58.339 59.018 0.019 0.000 1.482 275 C CB 1.135 28.889 27.740 0.023 0.000 1.897 275 C HN 0.063 nan 8.230 nan 0.000 0.469 276 T N 2.318 116.869 114.554 -0.005 0.000 2.870 276 T HA 0.499 4.848 4.350 -0.001 0.000 0.300 276 T C 0.414 174.962 174.700 -0.255 0.000 0.989 276 T CA 0.153 62.179 62.100 -0.124 0.000 1.139 276 T CB 0.526 69.366 68.868 -0.048 0.000 0.920 276 T HN 1.493 nan 8.240 nan 0.000 0.537 277 V N 1.510 121.186 119.914 -0.396 0.000 3.126 277 V HA 0.754 4.873 4.120 -0.001 0.000 0.314 277 V C -1.872 173.832 176.094 -0.650 0.000 1.138 277 V CA -1.288 60.801 62.300 -0.353 0.000 1.034 277 V CB 1.751 33.530 31.823 -0.072 0.000 1.075 277 V HN 0.733 nan 8.190 nan 0.000 0.442 278 Y N 2.066 122.418 120.300 0.086 0.000 2.338 278 Y HA 0.670 5.219 4.550 -0.001 0.000 0.328 278 Y C -2.539 173.353 175.900 -0.013 0.000 0.965 278 Y CA -2.607 55.541 58.100 0.080 0.000 1.208 278 Y CB 1.951 40.609 38.460 0.329 0.000 1.132 278 Y HN 0.506 nan 8.280 nan 0.000 0.469 279 P HA 0.279 nan 4.420 nan 0.000 0.279 279 P C -0.717 176.386 177.300 -0.328 0.000 1.239 279 P CA -0.238 62.804 63.100 -0.098 0.000 0.789 279 P CB 2.001 33.497 31.700 -0.340 0.000 0.933 280 V N -1.001 118.725 119.914 -0.314 0.000 3.102 280 V HA 0.588 4.707 4.120 -0.001 0.000 0.312 280 V C -0.349 175.580 176.094 -0.275 0.000 1.135 280 V CA -1.101 60.779 62.300 -0.700 0.000 1.022 280 V CB 1.076 32.214 31.823 -1.141 0.000 1.056 280 V HN 0.383 nan 8.190 nan 0.000 0.436 281 F N 0.043 119.789 119.950 -0.340 0.000 3.027 281 F HA -0.160 4.367 4.527 -0.001 0.000 0.276 281 F C 0.424 176.214 175.800 -0.017 0.000 0.967 281 F CA 0.773 58.714 58.000 -0.098 0.000 0.929 281 F CB -1.659 37.415 39.000 0.123 0.000 0.873 281 F HN 0.405 nan 8.300 nan 0.000 0.787 282 V N 1.844 121.759 119.914 0.001 0.000 2.446 282 V HA 0.114 4.233 4.120 -0.001 0.000 0.276 282 V C 1.226 177.364 176.094 0.073 0.000 1.030 282 V CA 0.214 62.524 62.300 0.017 0.000 1.033 282 V CB 0.878 32.612 31.823 -0.149 0.000 0.993 282 V HN 0.675 nan 8.190 nan 0.000 0.477 283 N N 2.638 121.424 118.700 0.143 0.000 2.756 283 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 283 N C -0.026 175.605 175.510 0.203 0.000 1.062 283 N CA 0.963 54.133 53.050 0.201 0.000 0.696 283 N CB -0.562 38.041 38.487 0.194 0.000 0.946 283 N HN 0.971 nan 8.380 nan 0.000 0.548 284 E N 0.041 120.345 120.200 0.173 0.000 2.223 284 E HA 0.617 4.967 4.350 -0.001 0.000 0.282 284 E C 1.212 177.929 176.600 0.195 0.000 1.046 284 E CA 0.263 56.702 56.400 0.065 0.000 0.857 284 E CB 0.706 30.252 29.700 -0.257 0.000 1.055 284 E HN 0.259 nan 8.360 nan 0.000 0.409 285 A N 5.028 127.971 122.820 0.205 0.000 1.917 285 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 285 A C 2.097 179.857 177.584 0.292 0.000 1.182 285 A CA 2.222 54.424 52.037 0.275 0.000 0.633 285 A CB -1.064 18.022 19.000 0.144 0.000 0.819 285 A HN 0.824 nan 8.150 nan 0.000 0.448 286 A N -2.153 120.761 122.820 0.157 0.000 2.121 286 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 286 A C 1.785 179.584 177.584 0.359 0.000 1.154 286 A CA 1.215 53.333 52.037 0.136 0.000 0.679 286 A CB -0.534 18.445 19.000 -0.035 0.000 0.795 286 A HN 0.584 nan 8.150 nan 0.000 0.458 287 Y N -2.313 118.102 120.300 0.192 0.000 2.482 287 Y HA 0.099 4.648 4.550 -0.001 0.000 0.270 287 Y C 1.649 177.660 175.900 0.186 0.000 1.152 287 Y CA -0.813 57.362 58.100 0.126 0.000 1.292 287 Y CB -1.042 37.444 38.460 0.043 0.000 1.070 287 Y HN 0.428 nan 8.280 nan 0.000 0.528 288 Y N 1.357 121.837 120.300 0.299 0.000 2.151 288 Y HA -0.288 4.262 4.550 -0.001 0.000 0.284 288 Y C 2.420 178.420 175.900 0.167 0.000 1.166 288 Y CA 2.122 60.367 58.100 0.241 0.000 1.163 288 Y CB -0.399 38.122 38.460 0.101 0.000 0.974 288 Y HN 0.332 nan 8.280 nan 0.000 0.511 289 E N 0.111 120.493 120.200 0.302 0.000 2.358 289 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 289 E C 1.285 177.970 176.600 0.143 0.000 1.010 289 E CA 0.768 57.283 56.400 0.192 0.000 0.856 289 E CB -0.246 29.553 29.700 0.165 0.000 0.795 289 E HN 0.340 nan 8.360 nan 0.000 0.504 290 K N 1.100 121.584 120.400 0.141 0.000 2.458 290 K HA 0.065 4.385 4.320 -0.001 0.000 0.194 290 K C -0.278 176.324 176.600 0.003 0.000 1.024 290 K CA 0.113 56.422 56.287 0.036 0.000 1.108 290 K CB 0.076 32.536 32.500 -0.068 0.000 0.846 290 K HN 0.058 nan 8.250 nan 0.000 0.518 291 K N 1.448 121.885 120.400 0.062 0.000 3.150 291 K HA -0.208 4.112 4.320 -0.001 0.000 0.267 291 K C -0.509 176.069 176.600 -0.037 0.000 1.028 291 K CA 0.701 57.011 56.287 0.038 0.000 0.753 291 K CB -1.492 31.014 32.500 0.009 0.000 1.288 291 K HN 0.368 nan 8.250 nan 0.000 0.473 292 E N -0.134 120.050 120.200 -0.028 0.000 2.518 292 E HA 0.418 4.767 4.350 -0.001 0.000 0.240 292 E C 0.706 177.247 176.600 -0.099 0.000 0.996 292 E CA 0.200 56.536 56.400 -0.107 0.000 0.768 292 E CB 0.912 30.513 29.700 -0.164 0.000 1.329 292 E HN 0.292 nan 8.360 nan 0.000 0.408 293 A N 4.578 127.172 122.820 -0.376 0.000 1.969 293 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 293 A C 0.314 177.920 177.584 0.037 0.000 1.169 293 A CA 1.370 53.075 52.037 -0.553 0.000 0.635 293 A CB -0.375 18.071 19.000 -0.923 0.000 0.810 293 A HN 0.618 nan 8.150 nan 0.000 0.445 294 F N -5.356 114.520 119.950 -0.123 0.000 2.807 294 F HA 0.686 5.212 4.527 -0.001 0.000 0.316 294 F C -0.704 175.082 175.800 -0.023 0.000 1.162 294 F CA -1.335 56.636 58.000 -0.049 0.000 0.910 294 F CB 0.719 39.640 39.000 -0.132 0.000 1.314 294 F HN 0.115 nan 8.300 nan 0.000 0.454 295 A N 1.553 124.446 122.820 0.121 0.000 2.330 295 A HA 0.701 5.021 4.320 -0.001 0.000 0.327 295 A C -0.885 176.782 177.584 0.139 0.000 1.155 295 A CA -0.995 51.066 52.037 0.041 0.000 0.803 295 A CB 0.963 20.061 19.000 0.163 0.000 1.208 295 A HN 0.694 nan 8.150 nan 0.000 0.477 296 K N 1.342 121.791 120.400 0.082 0.000 2.249 296 K HA 0.495 4.814 4.320 -0.001 0.000 0.280 296 K C 0.081 176.792 176.600 0.186 0.000 1.033 296 K CA -0.019 56.361 56.287 0.155 0.000 0.946 296 K CB 1.136 33.692 32.500 0.094 0.000 1.005 296 K HN 0.850 nan 8.250 nan 0.000 0.469 297 T N -1.576 113.127 114.554 0.249 0.000 2.916 297 T HA 0.355 4.705 4.350 -0.001 0.000 0.292 297 T C -0.335 174.611 174.700 0.411 0.000 1.055 297 T CA -0.788 61.521 62.100 0.348 0.000 1.009 297 T CB 1.969 71.112 68.868 0.458 0.000 1.118 297 T HN 0.413 nan 8.240 nan 0.000 0.497 298 T N 0.346 115.112 114.554 0.353 0.000 2.885 298 T HA 0.540 4.889 4.350 -0.001 0.000 0.285 298 T C -0.862 173.942 174.700 0.173 0.000 1.019 298 T CA -0.814 61.485 62.100 0.332 0.000 1.010 298 T CB 1.274 70.260 68.868 0.196 0.000 1.022 298 T HN 0.810 nan 8.240 nan 0.000 0.466 299 K N 3.514 123.921 120.400 0.011 0.000 2.156 299 K HA 0.692 5.012 4.320 -0.001 0.000 0.271 299 K C -0.923 175.558 176.600 -0.199 0.000 0.995 299 K CA -0.723 55.334 56.287 -0.384 0.000 0.890 299 K CB 0.472 32.488 32.500 -0.807 0.000 1.073 299 K HN 0.570 nan 8.250 nan 0.000 0.454 300 L N -0.372 120.727 121.223 -0.207 0.000 2.479 300 L HA 0.588 4.927 4.340 -0.001 0.000 0.255 300 L C -0.933 175.872 176.870 -0.108 0.000 1.026 300 L CA -0.862 53.914 54.840 -0.107 0.000 0.842 300 L CB 2.086 44.122 42.059 -0.038 0.000 1.444 300 L HN 0.339 nan 8.230 nan 0.000 0.409 301 T N 2.228 116.741 114.554 -0.068 0.000 2.795 301 T HA 0.702 5.051 4.350 -0.001 0.000 0.282 301 T C -0.350 174.332 174.700 -0.030 0.000 0.980 301 T CA -0.293 61.774 62.100 -0.054 0.000 1.012 301 T CB 0.952 69.793 68.868 -0.045 0.000 0.936 301 T HN 0.461 nan 8.240 nan 0.000 0.457 302 L N 3.787 124.997 121.223 -0.022 0.000 2.329 302 L HA 0.538 4.877 4.340 -0.001 0.000 0.279 302 L C 0.147 177.002 176.870 -0.025 0.000 1.014 302 L CA -1.113 53.717 54.840 -0.017 0.000 0.814 302 L CB 1.270 43.322 42.059 -0.011 0.000 1.257 302 L HN 0.519 nan 8.230 nan 0.000 0.424 303 N N 1.636 120.321 118.700 -0.026 0.000 2.466 303 N HA 0.711 5.451 4.740 -0.001 0.000 0.294 303 N C -0.763 174.725 175.510 -0.038 0.000 1.129 303 N CA -0.404 52.625 53.050 -0.034 0.000 0.931 303 N CB 2.418 40.891 38.487 -0.025 0.000 1.193 303 N HN 0.657 nan 8.380 nan 0.000 0.500 304 A N 1.123 123.914 122.820 -0.050 0.000 2.386 304 A HA 0.463 4.782 4.320 -0.001 0.000 0.311 304 A C -0.079 177.494 177.584 -0.018 0.000 1.068 304 A CA -0.725 51.288 52.037 -0.040 0.000 0.743 304 A CB 1.236 20.195 19.000 -0.069 0.000 1.258 304 A HN 0.548 nan 8.150 nan 0.000 0.429 305 K N 0.700 121.104 120.400 0.007 0.000 2.286 305 K HA 0.253 4.572 4.320 -0.001 0.000 0.256 305 K C 0.772 177.404 176.600 0.054 0.000 0.999 305 K CA 0.089 56.393 56.287 0.029 0.000 0.908 305 K CB 0.443 32.967 32.500 0.040 0.000 0.981 305 K HN 0.685 nan 8.250 nan 0.000 0.500 306 S N 1.250 116.992 115.700 0.070 0.000 2.558 306 S HA 0.110 4.580 4.470 -0.001 0.000 0.291 306 S C -0.049 174.644 174.600 0.155 0.000 1.306 306 S CA -0.488 57.782 58.200 0.116 0.000 1.056 306 S CB -0.194 63.062 63.200 0.093 0.000 0.836 306 S HN 0.461 nan 8.310 nan 0.000 0.504 307 I N 2.037 122.754 120.570 0.246 0.000 2.934 307 I HA 0.887 5.057 4.170 -0.001 0.000 0.306 307 I C -0.647 175.711 176.117 0.402 0.000 1.110 307 I CA -1.313 60.178 61.300 0.318 0.000 1.019 307 I CB 2.261 40.471 38.000 0.349 0.000 1.227 307 I HN 0.856 nan 8.210 nan 0.000 0.434 308 R N 2.111 122.832 120.500 0.368 0.000 2.733 308 R HA 0.564 4.904 4.340 -0.001 0.000 0.272 308 R C -1.380 174.859 176.300 -0.102 0.000 1.029 308 R CA -0.782 55.396 56.100 0.131 0.000 0.888 308 R CB 1.232 31.541 30.300 0.015 0.000 1.251 308 R HN 0.744 nan 8.270 nan 0.000 0.464 309 S N 0.282 115.572 115.700 -0.684 0.000 2.610 309 S HA 0.282 4.751 4.470 -0.001 0.000 0.273 309 S C 0.328 174.801 174.600 -0.211 0.000 1.274 309 S CA 0.007 57.834 58.200 -0.622 0.000 1.023 309 S CB 0.936 63.614 63.200 -0.868 0.000 0.962 309 S HN 0.653 nan 8.310 nan 0.000 0.523 310 T N 0.000 114.501 114.554 -0.089 0.000 3.816 310 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 310 T CA 0.000 62.070 62.100 -0.049 0.000 1.349 310 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658