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 1ovn_1_B DATA FIRST_RESID 23 DATA SEQUENCE TCTGCVDLDE LSFEKTVERF PYSVVKFDIA YPYGEKHEAF TAFSKSAHKA DATA SEQUENCE TKDLLIATVG VKDYGELENK ALGDRYKVDD KNFPSIFLFK GNADEYVQLP DATA SEQUENCE SHVDVTLDNL KAFVSANTPL YIGRDGCIKE FNEVLKNYAN IPDAEQLKLI DATA SEQUENCE EKLQAKQEQL TDPEQQQNAR AYLIYMRKIH EVGYDFLEEE TKRLLRLKAG DATA SEQUENCE KVTEAKKEEL LRKLNILEVF RVHKVT 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.854 174.700 0.257 0.000 1.109 23 T CA 0.000 62.190 62.100 0.149 0.000 1.349 23 T CB 0.000 nan 68.868 nan 0.000 0.612 24 C N 1.553 120.970 119.300 0.195 0.000 2.888 24 C HA 0.803 5.265 4.460 0.002 0.000 0.308 24 C C 0.251 175.288 174.990 0.079 0.000 1.213 24 C CA -0.749 58.351 59.018 0.136 0.000 1.461 24 C CB 0.785 28.565 27.740 0.067 0.000 1.934 24 C HN 0.885 nan 8.230 nan 0.000 0.474 25 T N 2.007 116.586 114.554 0.041 0.000 2.867 25 T HA 0.436 4.788 4.350 0.002 0.000 0.297 25 T C 1.462 176.160 174.700 -0.004 0.000 0.989 25 T CA 1.705 63.809 62.100 0.006 0.000 1.159 25 T CB 0.153 69.016 68.868 -0.009 0.000 0.928 25 T HN 2.297 nan 8.240 nan 0.000 0.538 26 G N 2.017 110.787 108.800 -0.050 0.000 2.212 26 G HA2 -0.300 3.662 3.960 0.002 0.000 0.266 26 G HA3 -0.300 3.662 3.960 0.002 0.000 0.266 26 G C 0.500 175.472 174.900 0.121 0.000 0.978 26 G CA 0.033 45.064 45.100 -0.115 0.000 0.632 26 G HN 0.848 nan 8.290 nan 0.000 0.537 27 C N 0.683 120.044 119.300 0.100 0.000 2.536 27 C HA 0.601 5.062 4.460 0.002 0.000 0.396 27 C C 1.022 176.058 174.990 0.077 0.000 1.279 27 C CA -0.658 58.440 59.018 0.133 0.000 2.148 27 C CB 1.139 28.994 27.740 0.192 0.000 2.584 27 C HN 0.355 nan 8.230 nan 0.000 0.579 28 V N 3.244 123.188 119.914 0.049 0.000 2.370 28 V HA 0.199 4.321 4.120 0.002 0.000 0.279 28 V C -0.059 176.030 176.094 -0.008 0.000 1.029 28 V CA 0.015 62.318 62.300 0.005 0.000 0.870 28 V CB 1.428 33.229 31.823 -0.036 0.000 0.984 28 V HN 0.857 nan 8.190 nan 0.000 0.451 29 D N 4.653 125.045 120.400 -0.013 0.000 2.277 29 D HA 0.501 5.143 4.640 0.002 0.000 0.249 29 D C -0.546 175.724 176.300 -0.050 0.000 1.134 29 D CA 0.143 54.116 54.000 -0.045 0.000 0.863 29 D CB 0.782 41.553 40.800 -0.048 0.000 1.143 29 D HN 0.372 nan 8.370 nan 0.000 0.458 30 L N 2.836 124.021 121.223 -0.063 0.000 2.333 30 L HA 0.547 4.888 4.340 0.002 0.000 0.269 30 L C -0.100 176.755 176.870 -0.026 0.000 1.010 30 L CA -0.986 53.847 54.840 -0.012 0.000 0.818 30 L CB 1.824 43.923 42.059 0.068 0.000 1.306 30 L HN 0.496 nan 8.230 nan 0.000 0.430 31 D N -1.291 119.117 120.400 0.013 0.000 2.758 31 D HA 0.180 4.822 4.640 0.002 0.000 0.279 31 D C 0.296 176.619 176.300 0.038 0.000 1.111 31 D CA -0.638 53.354 54.000 -0.012 0.000 1.109 31 D CB 0.678 41.464 40.800 -0.024 0.000 1.428 31 D HN 0.459 nan 8.370 nan 0.000 0.586 32 E N -0.901 119.306 120.200 0.011 0.000 2.265 32 E HA -0.031 4.321 4.350 0.002 0.000 0.196 32 E C 1.706 178.342 176.600 0.060 0.000 0.996 32 E CA 0.740 57.160 56.400 0.035 0.000 0.832 32 E CB -0.046 29.660 29.700 0.011 0.000 0.756 32 E HN 0.351 nan 8.360 nan 0.000 0.491 33 L N 0.038 121.287 121.223 0.044 0.000 2.253 33 L HA -0.039 4.302 4.340 0.002 0.000 0.205 33 L C 2.394 179.294 176.870 0.050 0.000 1.078 33 L CA 0.840 55.706 54.840 0.042 0.000 0.805 33 L CB -0.019 42.055 42.059 0.025 0.000 0.963 33 L HN 0.130 nan 8.230 nan 0.000 0.459 34 S N -0.886 114.844 115.700 0.051 0.000 2.496 34 S HA -0.086 4.385 4.470 0.002 0.000 0.224 34 S C 1.779 176.397 174.600 0.031 0.000 0.996 34 S CA 0.001 58.221 58.200 0.034 0.000 0.927 34 S CB -0.517 62.692 63.200 0.016 0.000 0.774 34 S HN 0.307 nan 8.310 nan 0.000 0.524 35 F N 3.250 123.163 119.950 -0.062 0.000 2.026 35 F HA -0.112 4.416 4.527 0.002 0.000 0.296 35 F C 2.598 178.337 175.800 -0.102 0.000 1.133 35 F CA 2.204 60.143 58.000 -0.101 0.000 1.188 35 F CB -0.572 38.366 39.000 -0.103 0.000 0.968 35 F HN 0.345 nan 8.300 nan 0.000 0.476 36 E N 0.574 120.791 120.200 0.029 0.000 2.051 36 E HA -0.219 4.132 4.350 0.002 0.000 0.192 36 E C 2.274 178.795 176.600 -0.132 0.000 0.991 36 E CA 1.870 58.224 56.400 -0.077 0.000 0.799 36 E CB -0.338 29.434 29.700 0.120 0.000 0.748 36 E HN 0.376 nan 8.360 nan 0.000 0.449 37 K N 0.393 120.760 120.400 -0.055 0.000 2.209 37 K HA -0.095 4.227 4.320 0.002 0.000 0.204 37 K C 2.066 178.638 176.600 -0.047 0.000 1.048 37 K CA 1.888 58.153 56.287 -0.037 0.000 0.940 37 K CB -1.236 31.259 32.500 -0.007 0.000 0.729 37 K HN 0.302 nan 8.250 nan 0.000 0.451 38 T N 0.015 114.516 114.554 -0.089 0.000 2.894 38 T HA -0.024 4.327 4.350 0.002 0.000 0.258 38 T C 2.114 176.803 174.700 -0.019 0.000 1.043 38 T CA 1.013 63.101 62.100 -0.020 0.000 1.141 38 T CB -0.031 68.802 68.868 -0.058 0.000 0.873 38 T HN 0.154 nan 8.240 nan 0.000 0.449 39 V N 2.066 121.793 119.914 -0.311 0.000 2.469 39 V HA -0.155 3.966 4.120 0.002 0.000 0.251 39 V C 2.288 178.320 176.094 -0.103 0.000 1.064 39 V CA 1.602 63.689 62.300 -0.354 0.000 1.066 39 V CB -0.590 30.721 31.823 -0.852 0.000 0.667 39 V HN 0.576 nan 8.190 nan 0.000 0.461 40 E N -0.563 119.583 120.200 -0.090 0.000 2.511 40 E HA -0.055 4.297 4.350 0.002 0.000 0.196 40 E C 1.933 178.528 176.600 -0.008 0.000 1.066 40 E CA 0.091 56.473 56.400 -0.030 0.000 0.871 40 E CB 0.074 29.756 29.700 -0.029 0.000 0.863 40 E HN 0.435 nan 8.360 nan 0.000 0.520 41 R N -0.296 120.221 120.500 0.029 0.000 2.334 41 R HA 0.170 4.511 4.340 0.002 0.000 0.212 41 R C -0.090 176.096 176.300 -0.191 0.000 0.897 41 R CA 0.185 56.234 56.100 -0.086 0.000 1.056 41 R CB 0.337 30.547 30.300 -0.151 0.000 1.046 41 R HN 0.011 nan 8.270 nan 0.000 0.513 42 F N 0.232 120.133 119.950 -0.081 0.000 2.480 42 F HA 0.344 4.872 4.527 0.002 0.000 0.329 42 F C -1.276 174.451 175.800 -0.122 0.000 1.091 42 F CA -2.602 55.356 58.000 -0.070 0.000 0.972 42 F CB 1.600 40.576 39.000 -0.039 0.000 1.150 42 F HN -0.249 nan 8.300 nan 0.000 0.467 43 P HA -0.165 nan 4.420 nan 0.000 0.215 43 P C -0.997 175.873 177.300 -0.715 0.000 1.157 43 P CA 1.872 64.750 63.100 -0.370 0.000 0.874 43 P CB 0.085 31.613 31.700 -0.286 0.000 0.790 44 Y N -2.923 117.479 120.300 0.170 0.000 2.553 44 Y HA 0.570 5.122 4.550 0.003 0.000 0.347 44 Y C -0.006 175.975 175.900 0.135 0.000 1.019 44 Y CA -0.791 57.397 58.100 0.146 0.000 1.032 44 Y CB 1.796 40.313 38.460 0.094 0.000 1.284 44 Y HN -0.393 nan 8.280 nan 0.000 0.466 45 S N 1.092 116.984 115.700 0.320 0.000 2.548 45 S HA 0.587 5.059 4.470 0.002 0.000 0.276 45 S C -1.691 173.127 174.600 0.364 0.000 1.129 45 S CA -0.796 57.531 58.200 0.211 0.000 0.931 45 S CB 2.052 65.315 63.200 0.105 0.000 1.068 45 S HN 0.537 nan 8.310 nan 0.000 0.480 46 V N 3.512 123.629 119.914 0.338 0.000 2.487 46 V HA 0.853 4.974 4.120 0.002 0.000 0.298 46 V C -1.351 175.068 176.094 0.542 0.000 1.028 46 V CA -0.318 62.274 62.300 0.487 0.000 0.860 46 V CB 1.378 33.522 31.823 0.534 0.000 0.991 46 V HN 0.682 nan 8.190 nan 0.000 0.427 47 V N 6.493 126.748 119.914 0.569 0.000 2.531 47 V HA 0.516 4.638 4.120 0.002 0.000 0.301 47 V C -0.256 176.022 176.094 0.307 0.000 1.034 47 V CA -0.841 61.709 62.300 0.418 0.000 0.865 47 V CB 1.880 33.987 31.823 0.474 0.000 0.995 47 V HN 0.947 nan 8.190 nan 0.000 0.424 48 K N 3.852 124.177 120.400 -0.125 0.000 2.263 48 K HA 0.558 4.880 4.320 0.002 0.000 0.272 48 K C -1.438 175.020 176.600 -0.237 0.000 1.033 48 K CA -0.431 55.655 56.287 -0.334 0.000 0.884 48 K CB 0.672 32.468 32.500 -1.174 0.000 1.107 48 K HN 0.451 nan 8.250 nan 0.000 0.460 49 F N 2.922 122.776 119.950 -0.161 0.000 2.408 49 F HA 0.335 4.863 4.527 0.003 0.000 0.344 49 F C 0.542 175.987 175.800 -0.590 0.000 1.112 49 F CA 0.066 57.893 58.000 -0.288 0.000 1.096 49 F CB 1.263 40.227 39.000 -0.061 0.000 1.129 49 F HN 0.625 nan 8.300 nan 0.000 0.486 50 D N 0.961 120.872 120.400 -0.816 0.000 2.779 50 D HA 0.439 5.081 4.640 0.002 0.000 0.331 50 D C -0.471 175.276 176.300 -0.921 0.000 1.331 50 D CA -0.357 53.075 54.000 -0.948 0.000 0.866 50 D CB 1.248 41.799 40.800 -0.414 0.000 1.409 50 D HN 0.488 nan 8.370 nan 0.000 0.486 51 I N 0.718 120.989 120.570 -0.499 0.000 2.993 51 I HA 0.361 4.532 4.170 0.002 0.000 0.301 51 I C 1.847 177.783 176.117 -0.302 0.000 1.229 51 I CA 0.906 62.060 61.300 -0.243 0.000 1.435 51 I CB -0.747 37.181 38.000 -0.120 0.000 1.328 51 I HN 0.603 nan 8.210 nan 0.000 0.584 52 A N 3.266 125.920 122.820 -0.277 0.000 2.024 52 A HA -0.049 4.272 4.320 0.002 0.000 0.220 52 A C 1.061 178.200 177.584 -0.741 0.000 1.164 52 A CA 1.810 53.540 52.037 -0.510 0.000 0.643 52 A CB -0.542 18.127 19.000 -0.551 0.000 0.806 52 A HN 1.247 nan 8.150 nan 0.000 0.451 53 Y N 0.312 120.571 120.300 -0.069 0.000 2.747 53 Y HA 0.335 4.886 4.550 0.003 0.000 0.362 53 Y C -2.414 173.457 175.900 -0.049 0.000 1.026 53 Y CA -2.921 55.160 58.100 -0.033 0.000 1.135 53 Y CB 0.444 38.929 38.460 0.042 0.000 1.175 53 Y HN 0.176 nan 8.280 nan 0.000 0.643 54 P HA 0.265 nan 4.420 nan 0.000 0.277 54 P C -1.002 176.092 177.300 -0.343 0.000 1.240 54 P CA -0.021 62.846 63.100 -0.390 0.000 0.798 54 P CB 1.312 32.677 31.700 -0.559 0.000 0.979 55 Y N -2.546 117.634 120.300 -0.199 0.000 2.750 55 Y HA 0.676 5.227 4.550 0.003 0.000 0.335 55 Y C -0.174 175.772 175.900 0.076 0.000 1.252 55 Y CA -0.822 57.268 58.100 -0.016 0.000 1.064 55 Y CB 0.423 38.891 38.460 0.014 0.000 1.321 55 Y HN 0.924 nan 8.280 nan 0.000 0.451 56 G N -0.583 108.415 108.800 0.330 0.000 2.479 56 G HA2 0.352 4.313 3.960 0.002 0.000 0.686 56 G HA3 0.352 4.313 3.960 0.002 0.000 0.686 56 G C 0.131 175.130 174.900 0.165 0.000 1.295 56 G CA 0.385 45.603 45.100 0.196 0.000 0.922 56 G HN 1.512 nan 8.290 nan 0.000 0.582 57 E N -0.134 120.134 120.200 0.113 0.000 2.085 57 E HA -0.134 4.218 4.350 0.002 0.000 0.194 57 E C 2.275 178.935 176.600 0.099 0.000 0.994 57 E CA 2.226 58.683 56.400 0.095 0.000 0.801 57 E CB -0.486 29.254 29.700 0.066 0.000 0.743 57 E HN 0.801 nan 8.360 nan 0.000 0.453 58 K N -1.385 119.072 120.400 0.095 0.000 2.116 58 K HA -0.032 4.290 4.320 0.002 0.000 0.203 58 K C 2.338 179.030 176.600 0.153 0.000 1.052 58 K CA 1.121 57.463 56.287 0.093 0.000 0.952 58 K CB -0.157 32.377 32.500 0.056 0.000 0.729 58 K HN 0.585 nan 8.250 nan 0.000 0.446 59 H N 1.115 120.228 119.070 0.072 0.000 2.395 59 H HA -0.058 4.500 4.556 0.002 0.000 0.299 59 H C 1.820 177.255 175.328 0.178 0.000 1.070 59 H CA 1.622 57.739 56.048 0.114 0.000 1.356 59 H CB 0.237 30.040 29.762 0.068 0.000 1.401 59 H HN -0.006 nan 8.280 nan 0.000 0.524 60 E N -0.334 119.929 120.200 0.105 0.000 2.153 60 E HA -0.105 4.247 4.350 0.002 0.000 0.194 60 E C 2.466 179.092 176.600 0.044 0.000 0.988 60 E CA 0.743 57.175 56.400 0.054 0.000 0.811 60 E CB -0.681 29.079 29.700 0.099 0.000 0.746 60 E HN 0.731 nan 8.360 nan 0.000 0.466 61 A N -0.106 122.761 122.820 0.080 0.000 1.898 61 A HA -0.047 4.275 4.320 0.002 0.000 0.216 61 A C 1.979 179.637 177.584 0.124 0.000 1.181 61 A CA 1.376 53.463 52.037 0.083 0.000 0.620 61 A CB -0.681 18.363 19.000 0.075 0.000 0.819 61 A HN 0.448 nan 8.150 nan 0.000 0.442 62 F N 1.417 121.364 119.950 -0.005 0.000 2.216 62 F HA -0.128 4.400 4.527 0.002 0.000 0.300 62 F C 2.479 178.314 175.800 0.057 0.000 1.085 62 F CA 2.043 60.081 58.000 0.064 0.000 1.326 62 F CB -0.426 38.577 39.000 0.005 0.000 1.027 62 F HN 0.208 nan 8.300 nan 0.000 0.497 63 T N 0.073 114.623 114.554 -0.006 0.000 2.708 63 T HA -0.175 4.176 4.350 0.002 0.000 0.266 63 T C 2.237 176.900 174.700 -0.062 0.000 1.037 63 T CA 1.384 63.442 62.100 -0.071 0.000 1.146 63 T CB -0.748 68.067 68.868 -0.089 0.000 0.865 63 T HN 0.330 nan 8.240 nan 0.000 0.435 64 A N 0.991 123.799 122.820 -0.019 0.000 1.933 64 A HA -0.016 4.305 4.320 0.002 0.000 0.218 64 A C 2.007 179.568 177.584 -0.038 0.000 1.175 64 A CA 1.319 53.348 52.037 -0.013 0.000 0.628 64 A CB -0.880 18.132 19.000 0.020 0.000 0.814 64 A HN 0.520 nan 8.150 nan 0.000 0.444 65 F N 0.709 120.539 119.950 -0.200 0.000 2.186 65 F HA -0.070 4.458 4.527 0.002 0.000 0.299 65 F C 2.548 178.155 175.800 -0.321 0.000 1.090 65 F CA 1.557 59.396 58.000 -0.267 0.000 1.307 65 F CB -0.559 38.236 39.000 -0.342 0.000 1.019 65 F HN 0.214 nan 8.300 nan 0.000 0.489 66 S N 0.331 115.681 115.700 -0.584 0.000 2.359 66 S HA -0.226 4.246 4.470 0.002 0.000 0.224 66 S C 2.162 176.599 174.600 -0.272 0.000 1.035 66 S CA 1.716 59.603 58.200 -0.522 0.000 1.018 66 S CB -0.384 62.687 63.200 -0.215 0.000 0.876 66 S HN 0.505 nan 8.310 nan 0.000 0.448 67 K N 0.642 120.951 120.400 -0.152 0.000 2.026 67 K HA -0.068 4.254 4.320 0.002 0.000 0.208 67 K C 2.789 179.318 176.600 -0.118 0.000 1.048 67 K CA 1.535 57.779 56.287 -0.071 0.000 0.929 67 K CB -0.669 31.797 32.500 -0.057 0.000 0.713 67 K HN 0.518 nan 8.250 nan 0.000 0.439 68 S N 1.527 117.112 115.700 -0.191 0.000 2.356 68 S HA -0.074 4.397 4.470 0.002 0.000 0.223 68 S C 2.240 176.677 174.600 -0.271 0.000 1.032 68 S CA 1.569 59.658 58.200 -0.186 0.000 1.005 68 S CB -0.450 62.663 63.200 -0.144 0.000 0.867 68 S HN 0.295 nan 8.310 nan 0.000 0.449 69 A N 0.543 123.055 122.820 -0.515 0.000 1.908 69 A HA -0.168 4.154 4.320 0.002 0.000 0.218 69 A C 2.089 179.439 177.584 -0.390 0.000 1.181 69 A CA 1.839 53.530 52.037 -0.575 0.000 0.627 69 A CB -0.897 17.499 19.000 -1.006 0.000 0.818 69 A HN 0.685 nan 8.150 nan 0.000 0.445 70 H N -0.511 118.406 119.070 -0.255 0.000 2.428 70 H HA 0.005 4.563 4.556 0.003 0.000 0.296 70 H C 1.938 177.203 175.328 -0.106 0.000 1.062 70 H CA 1.597 57.552 56.048 -0.154 0.000 1.350 70 H CB -0.020 29.660 29.762 -0.136 0.000 1.403 70 H HN 0.524 nan 8.280 nan 0.000 0.533 71 K N 0.139 120.540 120.400 0.001 0.000 2.211 71 K HA 0.005 4.326 4.320 0.002 0.000 0.203 71 K C 2.074 178.653 176.600 -0.035 0.000 1.050 71 K CA 0.892 57.169 56.287 -0.017 0.000 0.945 71 K CB 0.263 32.744 32.500 -0.033 0.000 0.732 71 K HN 0.135 nan 8.250 nan 0.000 0.451 72 A N 0.033 122.810 122.820 -0.072 0.000 2.095 72 A HA 0.044 4.366 4.320 0.002 0.000 0.212 72 A C 1.054 178.610 177.584 -0.046 0.000 1.162 72 A CA 0.671 52.669 52.037 -0.065 0.000 0.753 72 A CB 0.387 19.322 19.000 -0.108 0.000 0.840 72 A HN 0.220 nan 8.150 nan 0.000 0.468 73 T N -3.373 111.148 114.554 -0.054 0.000 2.838 73 T HA 0.572 4.923 4.350 0.002 0.000 0.292 73 T C 0.180 174.895 174.700 0.026 0.000 1.113 73 T CA 0.519 62.609 62.100 -0.017 0.000 1.008 73 T CB 1.752 70.598 68.868 -0.037 0.000 1.259 73 T HN 0.252 nan 8.240 nan 0.000 0.520 74 K N -0.631 119.805 120.400 0.059 0.000 2.477 74 K HA 0.519 4.840 4.320 0.002 0.000 0.208 74 K C 0.886 177.563 176.600 0.128 0.000 1.117 74 K CA 1.097 57.434 56.287 0.084 0.000 1.039 74 K CB -0.347 32.188 32.500 0.058 0.000 0.937 74 K HN 0.815 nan 8.250 nan 0.000 0.570 75 D N -0.216 120.282 120.400 0.163 0.000 2.520 75 D HA 0.453 5.094 4.640 0.002 0.000 0.223 75 D C 0.165 176.676 176.300 0.352 0.000 1.186 75 D CA 0.224 54.368 54.000 0.240 0.000 0.821 75 D CB 0.352 41.308 40.800 0.260 0.000 1.072 75 D HN 0.236 nan 8.370 nan 0.000 0.518 76 L N 1.094 122.462 121.223 0.241 0.000 2.319 76 L HA 0.650 4.992 4.340 0.002 0.000 0.281 76 L C -0.719 176.122 176.870 -0.049 0.000 1.005 76 L CA -1.260 53.662 54.840 0.137 0.000 0.828 76 L CB 1.585 43.639 42.059 -0.009 0.000 1.227 76 L HN 0.179 nan 8.230 nan 0.000 0.415 77 L N 6.323 127.396 121.223 -0.251 0.000 2.319 77 L HA 0.498 4.839 4.340 0.002 0.000 0.280 77 L C -0.806 175.896 176.870 -0.281 0.000 1.099 77 L CA 0.335 54.791 54.840 -0.640 0.000 0.828 77 L CB 0.423 41.726 42.059 -1.260 0.000 1.150 77 L HN 0.454 nan 8.230 nan 0.000 0.442 78 I N 5.758 126.192 120.570 -0.227 0.000 2.339 78 I HA 0.686 4.858 4.170 0.002 0.000 0.290 78 I C 0.149 176.308 176.117 0.070 0.000 0.994 78 I CA -0.359 60.913 61.300 -0.047 0.000 1.191 78 I CB 0.645 38.517 38.000 -0.213 0.000 1.343 78 I HN 0.816 nan 8.210 nan 0.000 0.458 79 A N 4.844 127.784 122.820 0.200 0.000 2.566 79 A HA 0.938 5.260 4.320 0.002 0.000 0.292 79 A C -0.385 177.266 177.584 0.112 0.000 1.112 79 A CA -0.481 51.617 52.037 0.101 0.000 0.707 79 A CB 1.993 20.968 19.000 -0.041 0.000 1.302 79 A HN 0.693 nan 8.150 nan 0.000 0.409 80 T N -1.869 112.671 114.554 -0.024 0.000 2.906 80 T HA 0.739 5.091 4.350 0.002 0.000 0.295 80 T C -1.015 173.507 174.700 -0.297 0.000 1.061 80 T CA -0.716 61.280 62.100 -0.174 0.000 1.000 80 T CB 1.457 70.260 68.868 -0.110 0.000 1.103 80 T HN 0.980 nan 8.240 nan 0.000 0.486 81 V N 0.976 120.570 119.914 -0.533 0.000 2.577 81 V HA 0.753 4.874 4.120 0.002 0.000 0.303 81 V C 0.544 176.338 176.094 -0.500 0.000 1.042 81 V CA -0.780 61.174 62.300 -0.577 0.000 0.872 81 V CB 1.899 33.106 31.823 -1.027 0.000 0.998 81 V HN 1.284 nan 8.190 nan 0.000 0.423 82 G N 3.411 111.990 108.800 -0.368 0.000 2.319 82 G HA2 0.570 4.532 3.960 0.002 0.000 0.308 82 G HA3 0.570 4.532 3.960 0.002 0.000 0.308 82 G C -0.819 173.919 174.900 -0.270 0.000 1.117 82 G CA -0.319 44.568 45.100 -0.355 0.000 0.903 82 G HN 0.551 nan 8.290 nan 0.000 0.436 83 V N 1.560 121.323 119.914 -0.252 0.000 2.398 83 V HA 0.747 4.869 4.120 0.002 0.000 0.286 83 V C 0.462 176.549 176.094 -0.012 0.000 1.026 83 V CA -0.948 61.308 62.300 -0.074 0.000 0.868 83 V CB 0.942 32.820 31.823 0.092 0.000 0.982 83 V HN 0.950 nan 8.190 nan 0.000 0.443 84 K N 1.495 121.898 120.400 0.006 0.000 2.265 84 K HA 0.671 4.993 4.320 0.002 0.000 0.267 84 K C 0.278 176.916 176.600 0.063 0.000 0.994 84 K CA 0.096 56.406 56.287 0.037 0.000 0.860 84 K CB 0.563 33.078 32.500 0.025 0.000 1.099 84 K HN 0.902 nan 8.250 nan 0.000 0.448 85 D N 0.211 120.660 120.400 0.081 0.000 1.850 85 D HA 0.315 4.956 4.640 0.002 0.000 0.296 85 D C 1.234 177.561 176.300 0.045 0.000 1.035 85 D CA 1.602 55.641 54.000 0.065 0.000 0.860 85 D CB -1.035 nan 40.800 nan 0.000 1.144 85 D HN 1.316 nan 8.370 nan 0.000 0.423 86 Y N -1.351 118.973 120.300 0.040 0.000 2.511 86 Y HA 0.469 5.021 4.550 0.002 0.000 0.347 86 Y C 1.675 177.597 175.900 0.037 0.000 1.257 86 Y CA -0.014 58.105 58.100 0.033 0.000 1.469 86 Y CB -0.457 nan 38.460 nan 0.000 1.353 86 Y HN 1.819 nan 8.280 nan 0.000 0.617 87 G N -1.089 107.729 108.800 0.031 0.000 2.409 87 G HA2 0.468 4.430 3.960 0.002 0.000 0.421 87 G HA3 0.468 4.430 3.960 0.002 0.000 0.421 87 G C -0.403 174.513 174.900 0.026 0.000 1.259 87 G CA 0.060 45.179 45.100 0.032 0.000 1.011 87 G HN 2.327 nan 8.290 nan 0.000 0.497 88 E N -1.012 119.204 120.200 0.026 0.000 2.070 88 E HA 0.755 5.107 4.350 0.002 0.000 0.282 88 E C 1.018 177.632 176.600 0.023 0.000 1.104 88 E CA 0.542 56.955 56.400 0.021 0.000 0.876 88 E CB 0.110 nan 29.700 nan 0.000 1.055 88 E HN 2.351 nan 8.360 nan 0.000 0.401 89 L N 0.984 122.218 121.223 0.019 0.000 2.456 89 L HA 0.763 5.104 4.340 0.002 0.000 0.272 89 L C 0.700 177.577 176.870 0.012 0.000 1.189 89 L CA 0.039 54.891 54.840 0.020 0.000 0.846 89 L CB -0.128 nan 42.059 nan 0.000 1.111 89 L HN 1.083 nan 8.230 nan 0.000 0.475 90 E N 1.398 121.601 120.200 0.006 0.000 2.191 90 E HA 0.536 4.888 4.350 0.002 0.000 0.263 90 E C 0.545 177.132 176.600 -0.022 0.000 0.881 90 E CA -0.288 56.103 56.400 -0.014 0.000 0.757 90 E CB 0.695 30.374 29.700 -0.034 0.000 1.147 90 E HN 1.120 nan 8.360 nan 0.000 0.414 91 N N 0.656 119.341 118.700 -0.025 0.000 2.741 91 N HA -0.205 4.536 4.740 0.002 0.000 0.251 91 N C 1.076 176.590 175.510 0.007 0.000 1.112 91 N CA 1.274 54.305 53.050 -0.031 0.000 0.750 91 N CB -0.706 37.732 38.487 -0.080 0.000 1.119 91 N HN 0.646 nan 8.380 nan 0.000 0.561 92 K N 1.143 121.553 120.400 0.017 0.000 2.097 92 K HA 0.137 4.458 4.320 0.002 0.000 0.206 92 K C 1.900 178.513 176.600 0.022 0.000 1.049 92 K CA 1.778 58.086 56.287 0.036 0.000 0.933 92 K CB -0.576 31.940 32.500 0.028 0.000 0.717 92 K HN 0.317 nan 8.250 nan 0.000 0.442 93 A N 0.694 123.516 122.820 0.004 0.000 1.948 93 A HA -0.155 4.167 4.320 0.002 0.000 0.220 93 A C 2.222 179.791 177.584 -0.024 0.000 1.177 93 A CA 1.752 53.781 52.037 -0.013 0.000 0.636 93 A CB -0.632 18.360 19.000 -0.014 0.000 0.815 93 A HN 0.343 nan 8.150 nan 0.000 0.449 94 L N -1.300 119.922 121.223 -0.001 0.000 2.095 94 L HA -0.040 4.302 4.340 0.002 0.000 0.204 94 L C 2.850 179.804 176.870 0.140 0.000 1.080 94 L CA 0.938 55.798 54.840 0.034 0.000 0.759 94 L CB -0.800 41.240 42.059 -0.031 0.000 0.914 94 L HN 0.492 nan 8.230 nan 0.000 0.439 95 G N -0.404 108.492 108.800 0.161 0.000 2.422 95 G HA2 -0.257 3.705 3.960 0.002 0.000 0.218 95 G HA3 -0.257 3.705 3.960 0.002 0.000 0.218 95 G C 1.101 176.018 174.900 0.027 0.000 1.146 95 G CA 0.800 45.999 45.100 0.166 0.000 0.769 95 G HN 0.277 nan 8.290 nan 0.000 0.547 96 D N 0.084 120.481 120.400 -0.005 0.000 2.117 96 D HA -0.051 4.591 4.640 0.002 0.000 0.198 96 D C 2.528 178.757 176.300 -0.119 0.000 0.982 96 D CA 0.686 54.657 54.000 -0.047 0.000 0.828 96 D CB -0.169 40.607 40.800 -0.040 0.000 0.967 96 D HN 0.140 nan 8.370 nan 0.000 0.464 97 R N -0.139 120.239 120.500 -0.203 0.000 2.091 97 R HA -0.135 4.206 4.340 0.002 0.000 0.238 97 R C 1.438 177.344 176.300 -0.656 0.000 1.136 97 R CA 1.369 57.208 56.100 -0.435 0.000 0.959 97 R CB -0.656 29.284 30.300 -0.599 0.000 0.856 97 R HN 0.278 nan 8.270 nan 0.000 0.437 98 Y N 0.279 120.430 120.300 -0.249 0.000 2.457 98 Y HA 0.301 4.853 4.550 0.003 0.000 0.263 98 Y C 0.047 175.877 175.900 -0.117 0.000 1.164 98 Y CA -0.089 57.803 58.100 -0.347 0.000 1.274 98 Y CB 0.233 38.017 38.460 -1.127 0.000 1.097 98 Y HN -0.037 nan 8.280 nan 0.000 0.523 99 K N 0.134 120.520 120.400 -0.022 0.000 3.125 99 K HA -0.127 4.194 4.320 0.002 0.000 0.268 99 K C -0.943 175.668 176.600 0.017 0.000 1.078 99 K CA 0.621 56.915 56.287 0.012 0.000 0.775 99 K CB -2.082 30.448 32.500 0.050 0.000 1.253 99 K HN 0.172 nan 8.250 nan 0.000 0.486 100 V N -1.248 118.669 119.914 0.005 0.000 2.656 100 V HA 0.791 4.912 4.120 0.002 0.000 0.307 100 V C -0.106 175.900 176.094 -0.148 0.000 1.051 100 V CA -0.770 61.516 62.300 -0.024 0.000 0.893 100 V CB 2.215 34.155 31.823 0.195 0.000 0.999 100 V HN 0.304 nan 8.190 nan 0.000 0.426 101 D N 1.719 121.788 120.400 -0.552 0.000 2.798 101 D HA 0.434 5.075 4.640 0.002 0.000 0.308 101 D C 0.918 176.502 176.300 -1.193 0.000 1.187 101 D CA 0.231 53.842 54.000 -0.648 0.000 1.033 101 D CB 0.679 41.323 40.800 -0.259 0.000 1.445 101 D HN 0.516 nan 8.370 nan 0.000 0.550 102 D N -0.870 119.193 120.400 -0.562 0.000 2.220 102 D HA -0.222 4.419 4.640 0.002 0.000 0.198 102 D C 1.843 177.963 176.300 -0.300 0.000 1.001 102 D CA 3.749 57.565 54.000 -0.307 0.000 0.875 102 D CB -0.953 39.800 40.800 -0.078 0.000 0.921 102 D HN 0.662 nan 8.370 nan 0.000 0.454 103 K N -0.102 120.119 120.400 -0.300 0.000 2.217 103 K HA 0.006 4.328 4.320 0.002 0.000 0.202 103 K C 1.959 178.438 176.600 -0.202 0.000 1.051 103 K CA 1.396 57.568 56.287 -0.193 0.000 0.952 103 K CB -0.738 nan 32.500 nan 0.000 0.736 103 K HN 0.711 nan 8.250 nan 0.000 0.453 104 N N -0.809 117.682 118.700 -0.348 0.000 2.405 104 N HA 0.164 4.905 4.740 0.002 0.000 0.175 104 N C -0.320 175.174 175.510 -0.027 0.000 1.051 104 N CA -0.345 52.581 53.050 -0.207 0.000 0.899 104 N CB 0.226 38.590 38.487 -0.205 0.000 1.000 104 N HN 0.275 nan 8.380 nan 0.000 0.451 105 F N 2.560 122.507 119.950 -0.005 0.000 2.529 105 F HA 0.202 4.731 4.527 0.002 0.000 0.365 105 F C -1.525 174.254 175.800 -0.035 0.000 1.102 105 F CA -3.122 54.873 58.000 -0.008 0.000 1.271 105 F CB -0.369 38.626 39.000 -0.009 0.000 1.120 105 F HN -0.031 nan 8.300 nan 0.000 0.579 106 P HA 0.268 nan 4.420 nan 0.000 0.284 106 P C -1.171 176.222 177.300 0.154 0.000 1.253 106 P CA -0.468 62.714 63.100 0.136 0.000 0.800 106 P CB 1.448 33.142 31.700 -0.010 0.000 0.961 107 S N 2.199 118.061 115.700 0.270 0.000 2.454 107 S HA 0.496 4.968 4.470 0.002 0.000 0.306 107 S C 0.013 174.736 174.600 0.205 0.000 1.100 107 S CA -0.417 57.902 58.200 0.198 0.000 1.087 107 S CB 0.415 63.824 63.200 0.349 0.000 1.019 107 S HN 0.281 nan 8.310 nan 0.000 0.480 108 I N 3.552 124.092 120.570 -0.049 0.000 2.339 108 I HA 0.482 4.654 4.170 0.002 0.000 0.290 108 I C -0.904 175.164 176.117 -0.081 0.000 0.994 108 I CA -0.168 61.146 61.300 0.023 0.000 1.191 108 I CB 0.539 38.472 38.000 -0.112 0.000 1.343 108 I HN 0.437 nan 8.210 nan 0.000 0.458 109 F N 6.342 126.389 119.950 0.162 0.000 2.522 109 F HA 0.678 5.206 4.527 0.002 0.000 0.324 109 F C -0.354 175.548 175.800 0.170 0.000 1.077 109 F CA -0.953 57.083 58.000 0.060 0.000 0.944 109 F CB 1.765 40.637 39.000 -0.214 0.000 1.175 109 F HN 0.175 nan 8.300 nan 0.000 0.468 110 L N 3.056 124.400 121.223 0.202 0.000 2.356 110 L HA 0.700 5.041 4.340 0.002 0.000 0.277 110 L C -1.801 175.039 176.870 -0.051 0.000 0.996 110 L CA -0.213 54.717 54.840 0.150 0.000 0.822 110 L CB 0.728 42.757 42.059 -0.050 0.000 1.256 110 L HN 0.408 nan 8.230 nan 0.000 0.413 111 F N 3.110 123.228 119.950 0.279 0.000 2.523 111 F HA 0.571 5.100 4.527 0.002 0.000 0.329 111 F C 0.432 176.349 175.800 0.195 0.000 1.061 111 F CA -0.616 57.533 58.000 0.249 0.000 0.967 111 F CB 1.845 40.953 39.000 0.180 0.000 1.218 111 F HN 0.318 nan 8.300 nan 0.000 0.480 112 K N 0.965 121.569 120.400 0.339 0.000 3.237 112 K HA 0.413 4.734 4.320 0.002 0.000 0.197 112 K C 0.366 176.991 176.600 0.042 0.000 1.133 112 K CA 0.020 56.380 56.287 0.121 0.000 0.944 112 K CB 0.889 33.469 32.500 0.134 0.000 0.952 112 K HN 0.957 nan 8.250 nan 0.000 0.515 113 G N 1.381 110.232 108.800 0.084 0.000 2.176 113 G HA2 -0.232 3.730 3.960 0.002 0.000 0.232 113 G HA3 -0.232 3.730 3.960 0.002 0.000 0.232 113 G C -0.322 174.622 174.900 0.074 0.000 0.986 113 G CA -0.289 44.831 45.100 0.033 0.000 0.643 113 G HN 0.428 nan 8.290 nan 0.000 0.522 114 N N -0.097 118.704 118.700 0.168 0.000 2.571 114 N HA 0.603 5.344 4.740 0.002 0.000 0.286 114 N C 0.952 176.671 175.510 0.349 0.000 1.138 114 N CA 0.546 53.712 53.050 0.194 0.000 0.859 114 N CB 1.131 39.727 38.487 0.182 0.000 1.414 114 N HN 0.578 nan 8.380 nan 0.000 0.529 115 A N 2.257 125.223 122.820 0.244 0.000 2.186 115 A HA -0.102 4.219 4.320 0.002 0.000 0.219 115 A C 0.937 178.949 177.584 0.713 0.000 1.159 115 A CA 1.251 53.504 52.037 0.360 0.000 0.680 115 A CB -0.014 19.142 19.000 0.260 0.000 0.787 115 A HN 0.666 nan 8.150 nan 0.000 0.467 116 D N -0.456 120.253 120.400 0.516 0.000 2.360 116 D HA 0.092 4.734 4.640 0.002 0.000 0.210 116 D C 0.025 176.594 176.300 0.449 0.000 1.047 116 D CA 0.346 54.630 54.000 0.473 0.000 0.854 116 D CB 0.318 41.272 40.800 0.256 0.000 0.936 116 D HN 0.578 nan 8.370 nan 0.000 0.514 117 E N 0.306 120.795 120.200 0.481 0.000 2.218 117 E HA 0.391 4.742 4.350 0.002 0.000 0.263 117 E C -1.141 175.664 176.600 0.342 0.000 0.879 117 E CA -0.747 55.809 56.400 0.261 0.000 0.762 117 E CB 1.825 31.635 29.700 0.183 0.000 1.166 117 E HN 0.035 nan 8.360 nan 0.000 0.415 118 Y N -0.561 119.798 120.300 0.098 0.000 2.641 118 Y HA 0.569 5.121 4.550 0.003 0.000 0.333 118 Y C -1.325 174.557 175.900 -0.030 0.000 1.174 118 Y CA -1.388 56.654 58.100 -0.097 0.000 1.057 118 Y CB 0.476 38.680 38.460 -0.425 0.000 1.322 118 Y HN 0.191 nan 8.280 nan 0.000 0.457 119 V N -0.223 119.769 119.914 0.130 0.000 2.815 119 V HA 0.724 4.846 4.120 0.002 0.000 0.314 119 V C -0.928 175.291 176.094 0.209 0.000 1.064 119 V CA -0.794 61.588 62.300 0.137 0.000 0.952 119 V CB 1.834 33.709 31.823 0.086 0.000 1.020 119 V HN 1.059 nan 8.190 nan 0.000 0.439 120 Q N 1.959 121.787 119.800 0.047 0.000 2.337 120 Q HA 0.567 4.909 4.340 0.002 0.000 0.266 120 Q C -1.150 174.652 176.000 -0.330 0.000 1.023 120 Q CA -1.033 54.564 55.803 -0.343 0.000 0.829 120 Q CB 2.153 30.547 28.738 -0.573 0.000 1.306 120 Q HN 0.957 nan 8.270 nan 0.000 0.449 121 L N 5.550 126.364 121.223 -0.683 0.000 2.455 121 L HA 0.284 4.625 4.340 0.002 0.000 0.272 121 L C -2.311 174.239 176.870 -0.535 0.000 1.174 121 L CA -0.827 53.432 54.840 -0.968 0.000 0.869 121 L CB 0.399 41.803 42.059 -1.092 0.000 1.130 121 L HN 0.526 nan 8.230 nan 0.000 0.474 122 P HA 0.139 nan 4.420 nan 0.000 0.265 122 P C 0.329 177.381 177.300 -0.414 0.000 1.193 122 P CA 0.527 63.393 63.100 -0.391 0.000 0.765 122 P CB 0.611 32.004 31.700 -0.512 0.000 0.823 123 S N 2.525 118.093 115.700 -0.221 0.000 2.500 123 S HA -0.185 4.287 4.470 0.002 0.000 0.239 123 S C 1.390 175.932 174.600 -0.096 0.000 0.989 123 S CA 1.089 59.204 58.200 -0.141 0.000 0.951 123 S CB -1.119 62.044 63.200 -0.063 0.000 0.759 123 S HN 0.720 nan 8.310 nan 0.000 0.523 124 H N -0.771 118.249 119.070 -0.084 0.000 2.551 124 H HA 0.339 4.896 4.556 0.002 0.000 0.271 124 H C -0.300 174.988 175.328 -0.066 0.000 0.984 124 H CA 0.071 56.081 56.048 -0.063 0.000 1.164 124 H CB -0.580 29.153 29.762 -0.049 0.000 1.437 124 H HN 0.223 nan 8.280 nan 0.000 0.550 125 V N 3.192 122.884 119.914 -0.369 0.000 2.461 125 V HA 0.024 4.145 4.120 0.002 0.000 0.275 125 V C 0.058 176.061 176.094 -0.151 0.000 1.047 125 V CA -0.600 61.550 62.300 -0.250 0.000 0.955 125 V CB 1.270 32.883 31.823 -0.350 0.000 0.988 125 V HN 0.215 nan 8.190 nan 0.000 0.471 126 D N 3.010 123.361 120.400 -0.081 0.000 2.424 126 D HA 0.108 4.749 4.640 0.002 0.000 0.244 126 D C 0.047 176.304 176.300 -0.072 0.000 1.134 126 D CA 0.027 53.994 54.000 -0.054 0.000 0.881 126 D CB 1.603 42.389 40.800 -0.024 0.000 1.191 126 D HN 0.304 nan 8.370 nan 0.000 0.445 127 V N 3.521 123.402 119.914 -0.055 0.000 2.326 127 V HA 0.155 4.277 4.120 0.002 0.000 0.249 127 V C 0.781 176.865 176.094 -0.016 0.000 1.114 127 V CA 0.000 62.272 62.300 -0.047 0.000 1.028 127 V CB -0.387 31.425 31.823 -0.018 0.000 1.170 127 V HN 0.624 nan 8.190 nan 0.000 0.494 128 T N 1.150 115.683 114.554 -0.035 0.000 2.930 128 T HA 0.537 4.889 4.350 0.002 0.000 0.290 128 T C 0.676 175.360 174.700 -0.028 0.000 1.052 128 T CA -0.720 61.373 62.100 -0.011 0.000 1.017 128 T CB 2.039 70.903 68.868 -0.008 0.000 1.137 128 T HN 0.162 nan 8.240 nan 0.000 0.511 129 L N 2.008 123.236 121.223 0.008 0.000 1.978 129 L HA -0.006 4.335 4.340 0.002 0.000 0.218 129 L C 2.614 179.485 176.870 0.002 0.000 1.075 129 L CA 3.320 58.178 54.840 0.030 0.000 0.767 129 L CB -1.471 40.620 42.059 0.053 0.000 0.890 129 L HN 1.033 nan 8.230 nan 0.000 0.434 130 D N -1.174 119.228 120.400 0.003 0.000 2.149 130 D HA -0.287 4.354 4.640 0.002 0.000 0.194 130 D C 1.777 178.066 176.300 -0.019 0.000 1.001 130 D CA 1.769 55.768 54.000 -0.000 0.000 0.849 130 D CB -0.784 40.021 40.800 0.009 0.000 0.939 130 D HN 0.611 nan 8.370 nan 0.000 0.449 131 N N -0.279 118.397 118.700 -0.041 0.000 2.250 131 N HA -0.017 4.725 4.740 0.002 0.000 0.181 131 N C 1.786 177.245 175.510 -0.086 0.000 1.017 131 N CA 0.379 53.397 53.050 -0.054 0.000 0.866 131 N CB -0.212 38.232 38.487 -0.072 0.000 0.985 131 N HN 0.255 nan 8.380 nan 0.000 0.429 132 L N 1.825 122.932 121.223 -0.193 0.000 2.046 132 L HA -0.082 4.259 4.340 0.002 0.000 0.208 132 L C 1.932 178.610 176.870 -0.320 0.000 1.077 132 L CA 1.578 56.168 54.840 -0.416 0.000 0.747 132 L CB -0.906 40.621 42.059 -0.886 0.000 0.896 132 L HN 0.142 nan 8.230 nan 0.000 0.432 133 K N -0.950 119.367 120.400 -0.137 0.000 2.147 133 K HA -0.114 4.208 4.320 0.002 0.000 0.205 133 K C 2.029 178.629 176.600 -0.000 0.000 1.049 133 K CA 1.301 57.602 56.287 0.023 0.000 0.936 133 K CB -0.136 32.371 32.500 0.012 0.000 0.722 133 K HN 0.311 nan 8.250 nan 0.000 0.446 134 A N 0.799 123.628 122.820 0.015 0.000 1.930 134 A HA -0.111 4.210 4.320 0.002 0.000 0.215 134 A C 1.904 179.536 177.584 0.081 0.000 1.176 134 A CA 0.669 52.734 52.037 0.048 0.000 0.632 134 A CB -0.529 18.502 19.000 0.051 0.000 0.819 134 A HN 0.311 nan 8.150 nan 0.000 0.445 135 F N 1.114 121.011 119.950 -0.088 0.000 2.095 135 F HA -0.184 4.345 4.527 0.002 0.000 0.298 135 F C 2.199 177.965 175.800 -0.056 0.000 1.104 135 F CA 1.939 59.887 58.000 -0.088 0.000 1.232 135 F CB -0.511 38.407 39.000 -0.136 0.000 0.987 135 F HN 0.034 nan 8.300 nan 0.000 0.475 136 V N -0.526 119.304 119.914 -0.141 0.000 2.295 136 V HA -0.288 3.833 4.120 0.002 0.000 0.246 136 V C 2.500 178.484 176.094 -0.183 0.000 1.049 136 V CA 2.130 64.302 62.300 -0.213 0.000 1.024 136 V CB -1.094 30.722 31.823 -0.012 0.000 0.648 136 V HN 0.352 nan 8.190 nan 0.000 0.447 137 S N 0.364 116.018 115.700 -0.076 0.000 2.399 137 S HA -0.121 4.351 4.470 0.002 0.000 0.231 137 S C 2.093 176.672 174.600 -0.036 0.000 1.022 137 S CA 1.279 59.471 58.200 -0.014 0.000 0.983 137 S CB -0.442 62.825 63.200 0.111 0.000 0.803 137 S HN 0.647 nan 8.310 nan 0.000 0.480 138 A N 1.426 124.215 122.820 -0.051 0.000 2.168 138 A HA 0.041 4.363 4.320 0.002 0.000 0.215 138 A C 1.551 179.080 177.584 -0.091 0.000 1.152 138 A CA 0.879 52.891 52.037 -0.042 0.000 0.716 138 A CB -0.113 18.886 19.000 -0.001 0.000 0.794 138 A HN 0.448 nan 8.150 nan 0.000 0.465 139 N N -0.918 117.675 118.700 -0.177 0.000 2.118 139 N HA 0.064 4.806 4.740 0.002 0.000 0.226 139 N C -0.212 175.206 175.510 -0.153 0.000 1.305 139 N CA 0.989 53.922 53.050 -0.194 0.000 0.890 139 N CB 1.218 39.483 38.487 -0.371 0.000 1.118 139 N HN 0.590 nan 8.380 nan 0.000 0.511 140 T N -2.911 111.534 114.554 -0.183 0.000 2.769 140 T HA 0.384 4.735 4.350 0.002 0.000 0.306 140 T C -2.776 171.801 174.700 -0.206 0.000 1.400 140 T CA -1.021 60.914 62.100 -0.274 0.000 1.007 140 T CB 2.396 70.869 68.868 -0.658 0.000 1.392 140 T HN -0.319 nan 8.240 nan 0.000 0.500 141 P HA 0.308 nan 4.420 nan 0.000 0.249 141 P C 0.139 177.385 177.300 -0.090 0.000 1.229 141 P CA -0.094 62.952 63.100 -0.090 0.000 0.788 141 P CB -0.112 31.574 31.700 -0.023 0.000 1.072 142 L N -0.684 120.424 121.223 -0.193 0.000 2.436 142 L HA 0.253 4.594 4.340 0.002 0.000 0.265 142 L C 0.056 176.945 176.870 0.032 0.000 1.168 142 L CA -0.548 54.226 54.840 -0.111 0.000 0.815 142 L CB 0.019 41.951 42.059 -0.211 0.000 1.109 142 L HN -0.061 nan 8.230 nan 0.000 0.462 143 Y N 2.254 122.511 120.300 -0.072 0.000 2.373 143 Y HA 0.531 5.082 4.550 0.002 0.000 0.336 143 Y C -0.748 175.135 175.900 -0.028 0.000 0.979 143 Y CA -0.783 57.293 58.100 -0.041 0.000 1.080 143 Y CB 1.362 39.806 38.460 -0.028 0.000 1.190 143 Y HN 0.352 nan 8.280 nan 0.000 0.446 144 I N 6.853 127.047 120.570 -0.627 0.000 2.337 144 I HA 0.424 4.596 4.170 0.002 0.000 0.285 144 I C 0.847 176.557 176.117 -0.678 0.000 1.041 144 I CA -0.252 60.770 61.300 -0.463 0.000 1.199 144 I CB 0.823 38.677 38.000 -0.244 0.000 1.370 144 I HN 0.841 nan 8.210 nan 0.000 0.470 145 G N 5.800 114.332 108.800 -0.447 0.000 2.553 145 G HA2 0.324 4.286 3.960 0.002 0.000 0.278 145 G HA3 0.324 4.286 3.960 0.002 0.000 0.278 145 G C 0.102 174.948 174.900 -0.091 0.000 1.349 145 G CA -0.682 44.307 45.100 -0.184 0.000 1.037 145 G HN 0.472 nan 8.290 nan 0.000 0.508 146 R N -0.280 120.222 120.500 0.003 0.000 2.543 146 R HA 0.331 4.672 4.340 0.002 0.000 0.277 146 R C 0.371 176.678 176.300 0.012 0.000 1.074 146 R CA 0.497 56.602 56.100 0.010 0.000 1.076 146 R CB 0.093 30.416 30.300 0.037 0.000 0.993 146 R HN 0.715 nan 8.270 nan 0.000 0.459 147 D N 0.440 120.839 120.400 -0.002 0.000 2.450 147 D HA 0.316 4.957 4.640 0.002 0.000 0.247 147 D C 1.215 177.523 176.300 0.013 0.000 1.162 147 D CA 0.591 54.589 54.000 -0.003 0.000 0.879 147 D CB 0.355 41.148 40.800 -0.011 0.000 1.163 147 D HN 0.629 nan 8.370 nan 0.000 0.472 148 G N 0.252 109.064 108.800 0.019 0.000 2.284 148 G HA2 -0.212 3.750 3.960 0.002 0.000 0.216 148 G HA3 -0.212 3.750 3.960 0.002 0.000 0.216 148 G C 0.794 175.750 174.900 0.093 0.000 1.009 148 G CA 0.174 45.291 45.100 0.029 0.000 0.625 148 G HN 1.123 nan 8.290 nan 0.000 0.501 149 C N 1.560 120.927 119.300 0.111 0.000 2.601 149 C HA 0.653 5.115 4.460 0.002 0.000 0.409 149 C C 0.826 175.914 174.990 0.164 0.000 1.293 149 C CA -0.059 59.092 59.018 0.223 0.000 2.101 149 C CB -0.161 27.687 27.740 0.180 0.000 2.639 149 C HN 0.378 nan 8.230 nan 0.000 0.592 150 I N 3.422 124.074 120.570 0.137 0.000 2.382 150 I HA 0.299 4.471 4.170 0.002 0.000 0.286 150 I C 1.205 177.281 176.117 -0.068 0.000 1.002 150 I CA -0.232 60.978 61.300 -0.149 0.000 1.135 150 I CB 1.347 38.950 38.000 -0.662 0.000 1.288 150 I HN 0.918 nan 8.210 nan 0.000 0.448 151 K N 4.243 124.649 120.400 0.010 0.000 2.074 151 K HA -0.199 4.122 4.320 0.002 0.000 0.209 151 K C 2.006 178.628 176.600 0.036 0.000 1.048 151 K CA 2.162 58.477 56.287 0.047 0.000 0.926 151 K CB -1.137 nan 32.500 nan 0.000 0.713 151 K HN 0.796 nan 8.250 nan 0.000 0.444 152 E N 0.250 120.481 120.200 0.053 0.000 2.058 152 E HA -0.107 4.245 4.350 0.002 0.000 0.194 152 E C 1.955 178.650 176.600 0.158 0.000 0.997 152 E CA 1.476 57.940 56.400 0.107 0.000 0.801 152 E CB -0.751 29.050 29.700 0.169 0.000 0.746 152 E HN 0.632 nan 8.360 nan 0.000 0.450 153 F N 1.759 121.571 119.950 -0.231 0.000 2.134 153 F HA -0.072 4.457 4.527 0.002 0.000 0.299 153 F C 2.278 177.948 175.800 -0.216 0.000 1.097 153 F CA 1.389 59.181 58.000 -0.346 0.000 1.264 153 F CB -0.843 37.634 39.000 -0.873 0.000 1.001 153 F HN 0.141 nan 8.300 nan 0.000 0.479 154 N N 0.349 119.093 118.700 0.073 0.000 2.084 154 N HA -0.172 4.569 4.740 0.002 0.000 0.190 154 N C 1.813 177.330 175.510 0.012 0.000 1.030 154 N CA 1.375 54.461 53.050 0.061 0.000 0.849 154 N CB -0.493 38.045 38.487 0.084 0.000 1.012 154 N HN 0.331 nan 8.380 nan 0.000 0.423 155 E N -0.264 119.940 120.200 0.006 0.000 2.130 155 E HA -0.147 4.204 4.350 0.002 0.000 0.196 155 E C 1.584 178.177 176.600 -0.013 0.000 0.998 155 E CA 1.359 57.752 56.400 -0.011 0.000 0.806 155 E CB 0.053 29.742 29.700 -0.018 0.000 0.738 155 E HN 0.360 nan 8.360 nan 0.000 0.459 156 V N -2.093 117.808 119.914 -0.022 0.000 3.623 156 V HA 0.064 4.186 4.120 0.002 0.000 0.271 156 V C 1.580 177.680 176.094 0.009 0.000 1.248 156 V CA 0.303 62.590 62.300 -0.022 0.000 1.156 156 V CB 0.288 32.075 31.823 -0.060 0.000 0.870 156 V HN 0.073 nan 8.190 nan 0.000 0.453 157 L N -0.380 120.841 121.223 -0.004 0.000 2.556 157 L HA 0.291 4.633 4.340 0.002 0.000 0.226 157 L C 1.529 178.418 176.870 0.032 0.000 1.089 157 L CA 0.895 55.735 54.840 0.001 0.000 0.864 157 L CB -0.063 41.888 42.059 -0.181 0.000 1.067 157 L HN 0.560 nan 8.230 nan 0.000 0.477 158 K N 0.851 121.263 120.400 0.020 0.000 2.527 158 K HA 0.123 4.444 4.320 0.002 0.000 0.278 158 K C 1.132 177.783 176.600 0.085 0.000 0.981 158 K CA 0.930 57.240 56.287 0.037 0.000 1.009 158 K CB -0.800 31.714 32.500 0.024 0.000 0.895 158 K HN 1.206 nan 8.250 nan 0.000 0.493 159 N N 1.774 120.535 118.700 0.102 0.000 2.704 159 N HA -0.293 4.449 4.740 0.002 0.000 0.259 159 N C 0.665 176.288 175.510 0.188 0.000 0.957 159 N CA 1.706 54.835 53.050 0.132 0.000 0.804 159 N CB -2.467 nan 38.487 nan 0.000 0.917 159 N HN 0.979 nan 8.380 nan 0.000 0.545 160 Y N -0.679 119.699 120.300 0.131 0.000 2.241 160 Y HA -0.028 4.523 4.550 0.002 0.000 0.286 160 Y C 2.493 178.524 175.900 0.219 0.000 1.166 160 Y CA 2.420 60.634 58.100 0.190 0.000 1.203 160 Y CB -0.229 38.419 38.460 0.313 0.000 0.977 160 Y HN 0.738 nan 8.280 nan 0.000 0.529 161 A N -0.224 122.818 122.820 0.370 0.000 2.119 161 A HA -0.077 4.245 4.320 0.002 0.000 0.216 161 A C 1.756 179.398 177.584 0.097 0.000 1.152 161 A CA 1.301 53.520 52.037 0.303 0.000 0.708 161 A CB -0.357 18.942 19.000 0.497 0.000 0.805 161 A HN 0.584 nan 8.150 nan 0.000 0.460 162 N N -0.153 118.575 118.700 0.047 0.000 2.368 162 N HA 0.115 4.856 4.740 0.002 0.000 0.178 162 N C 0.883 176.376 175.510 -0.029 0.000 1.076 162 N CA 0.261 53.309 53.050 -0.002 0.000 0.889 162 N CB 0.004 38.488 38.487 -0.005 0.000 1.040 162 N HN 0.741 nan 8.380 nan 0.000 0.463 163 I N 0.905 121.442 120.570 -0.056 0.000 2.892 163 I HA 0.199 4.370 4.170 0.002 0.000 0.287 163 I C -2.266 173.797 176.117 -0.090 0.000 1.205 163 I CA -1.230 60.023 61.300 -0.077 0.000 1.409 163 I CB 0.155 38.100 38.000 -0.091 0.000 1.367 163 I HN -0.226 nan 8.210 nan 0.000 0.597 164 P HA 0.081 nan 4.420 nan 0.000 0.269 164 P C -0.223 177.056 177.300 -0.034 0.000 1.215 164 P CA -0.003 63.077 63.100 -0.034 0.000 0.780 164 P CB 0.457 32.144 31.700 -0.022 0.000 0.898 165 D N 1.179 121.598 120.400 0.031 0.000 2.158 165 D HA -0.190 4.452 4.640 0.002 0.000 0.197 165 D C 1.828 178.147 176.300 0.032 0.000 0.995 165 D CA 2.011 56.102 54.000 0.151 0.000 0.846 165 D CB -0.538 40.410 40.800 0.246 0.000 0.941 165 D HN 0.384 nan 8.370 nan 0.000 0.456 166 A N 0.369 123.191 122.820 0.003 0.000 1.970 166 A HA -0.006 4.316 4.320 0.002 0.000 0.216 166 A C 2.257 179.807 177.584 -0.056 0.000 1.170 166 A CA 1.998 54.020 52.037 -0.026 0.000 0.645 166 A CB -0.728 18.267 19.000 -0.009 0.000 0.816 166 A HN 0.286 nan 8.150 nan 0.000 0.447 167 E N 0.014 120.179 120.200 -0.059 0.000 2.028 167 E HA -0.261 4.090 4.350 0.002 0.000 0.191 167 E C 1.971 178.520 176.600 -0.085 0.000 0.988 167 E CA 1.505 57.868 56.400 -0.061 0.000 0.799 167 E CB -0.932 28.733 29.700 -0.057 0.000 0.755 167 E HN 0.809 nan 8.360 nan 0.000 0.447 168 Q N -0.478 119.219 119.800 -0.171 0.000 2.096 168 Q HA -0.207 4.135 4.340 0.002 0.000 0.208 168 Q C 2.753 178.675 176.000 -0.130 0.000 0.993 168 Q CA 2.599 58.271 55.803 -0.218 0.000 0.862 168 Q CB -0.903 27.593 28.738 -0.404 0.000 0.915 168 Q HN 0.669 nan 8.270 nan 0.000 0.416 169 L N 0.731 121.792 121.223 -0.270 0.000 2.127 169 L HA -0.200 4.141 4.340 0.002 0.000 0.211 169 L C 2.579 179.390 176.870 -0.099 0.000 1.089 169 L CA 2.815 57.511 54.840 -0.240 0.000 0.757 169 L CB -2.399 39.533 42.059 -0.211 0.000 0.899 169 L HN 0.421 nan 8.230 nan 0.000 0.434 170 K N -0.503 119.858 120.400 -0.066 0.000 2.001 170 K HA -0.004 4.318 4.320 0.002 0.000 0.208 170 K C 2.108 178.692 176.600 -0.026 0.000 1.048 170 K CA 1.484 57.748 56.287 -0.039 0.000 0.932 170 K CB -1.067 31.414 32.500 -0.032 0.000 0.715 170 K HN 0.566 nan 8.250 nan 0.000 0.437 171 L N 1.115 122.343 121.223 0.009 0.000 2.081 171 L HA -0.170 4.172 4.340 0.002 0.000 0.212 171 L C 2.710 179.574 176.870 -0.011 0.000 1.080 171 L CA 1.458 56.315 54.840 0.028 0.000 0.754 171 L CB -0.865 41.297 42.059 0.173 0.000 0.893 171 L HN 0.324 nan 8.230 nan 0.000 0.433 172 I N -0.505 120.075 120.570 0.017 0.000 2.179 172 I HA -0.210 3.962 4.170 0.002 0.000 0.242 172 I C 3.090 179.180 176.117 -0.045 0.000 1.088 172 I CA 1.402 62.694 61.300 -0.013 0.000 1.357 172 I CB -1.844 36.152 38.000 -0.006 0.000 1.051 172 I HN 0.592 nan 8.210 nan 0.000 0.409 173 E N 1.405 121.579 120.200 -0.043 0.000 2.072 173 E HA -0.286 4.065 4.350 0.002 0.000 0.191 173 E C 2.277 178.843 176.600 -0.056 0.000 0.985 173 E CA 1.911 58.286 56.400 -0.041 0.000 0.801 173 E CB -0.802 28.878 29.700 -0.033 0.000 0.750 173 E HN 0.799 nan 8.360 nan 0.000 0.452 174 K N 0.786 121.141 120.400 -0.074 0.000 2.002 174 K HA 0.007 4.329 4.320 0.002 0.000 0.209 174 K C 2.485 178.995 176.600 -0.150 0.000 1.048 174 K CA 1.352 57.581 56.287 -0.097 0.000 0.930 174 K CB -1.302 31.137 32.500 -0.102 0.000 0.714 174 K HN 0.536 nan 8.250 nan 0.000 0.438 175 L N 1.271 122.346 121.223 -0.248 0.000 2.131 175 L HA -0.167 4.174 4.340 0.002 0.000 0.210 175 L C 3.419 180.191 176.870 -0.164 0.000 1.092 175 L CA 1.964 56.539 54.840 -0.443 0.000 0.759 175 L CB -1.603 39.967 42.059 -0.815 0.000 0.903 175 L HN 0.597 nan 8.230 nan 0.000 0.435 176 Q N 0.356 120.109 119.800 -0.079 0.000 2.364 176 Q HA -0.058 4.284 4.340 0.002 0.000 0.209 176 Q C 2.287 178.291 176.000 0.007 0.000 0.977 176 Q CA 1.604 57.404 55.803 -0.005 0.000 0.885 176 Q CB -0.707 28.028 28.738 -0.006 0.000 0.941 176 Q HN 0.644 nan 8.270 nan 0.000 0.464 177 A N 1.293 124.104 122.820 -0.015 0.000 1.861 177 A HA -0.028 4.293 4.320 0.002 0.000 0.212 177 A C 2.248 179.846 177.584 0.024 0.000 1.199 177 A CA 1.284 53.320 52.037 -0.002 0.000 0.613 177 A CB -0.080 nan 19.000 nan 0.000 0.846 177 A HN 0.575 nan 8.150 nan 0.000 0.446 178 K N -0.095 120.325 120.400 0.033 0.000 2.211 178 K HA -0.157 4.165 4.320 0.002 0.000 0.204 178 K C 2.200 178.895 176.600 0.158 0.000 1.047 178 K CA 1.208 57.558 56.287 0.104 0.000 0.935 178 K CB -0.265 32.337 32.500 0.170 0.000 0.728 178 K HN 0.445 nan 8.250 nan 0.000 0.452 179 Q N 1.158 121.061 119.800 0.171 0.000 2.096 179 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 179 Q C 2.203 178.247 176.000 0.073 0.000 0.982 179 Q CA 2.180 58.073 55.803 0.149 0.000 0.850 179 Q CB -0.316 28.500 28.738 0.131 0.000 0.901 179 Q HN 0.739 nan 8.270 nan 0.000 0.422 180 E N -0.770 119.462 120.200 0.053 0.000 2.474 180 E HA 0.115 4.467 4.350 0.002 0.000 0.195 180 E C 1.556 178.172 176.600 0.026 0.000 1.039 180 E CA 0.334 56.753 56.400 0.032 0.000 0.881 180 E CB -0.001 nan 29.700 nan 0.000 0.970 180 E HN 0.577 nan 8.360 nan 0.000 0.486 181 Q N -1.078 118.743 119.800 0.034 0.000 2.360 181 Q HA 0.266 4.607 4.340 0.002 0.000 0.202 181 Q C 0.858 176.872 176.000 0.023 0.000 0.915 181 Q CA 0.474 56.293 55.803 0.027 0.000 0.943 181 Q CB 0.424 29.180 28.738 0.030 0.000 1.064 181 Q HN 0.637 nan 8.270 nan 0.000 0.511 182 L N -0.051 121.186 121.223 0.024 0.000 2.350 182 L HA 0.732 5.074 4.340 0.002 0.000 0.275 182 L C 1.471 178.342 176.870 0.001 0.000 1.099 182 L CA 0.800 55.644 54.840 0.007 0.000 0.808 182 L CB -0.310 nan 42.059 nan 0.000 1.149 182 L HN 0.276 nan 8.230 nan 0.000 0.442 183 T N 0.187 114.739 114.554 -0.005 0.000 3.042 183 T HA 0.419 4.770 4.350 0.002 0.000 0.245 183 T C 0.959 175.655 174.700 -0.008 0.000 1.029 183 T CA 1.032 63.130 62.100 -0.004 0.000 1.120 183 T CB -0.440 nan 68.868 nan 0.000 0.917 183 T HN 1.331 nan 8.240 nan 0.000 0.467 184 D N 2.239 122.632 120.400 -0.013 0.000 2.351 184 D HA 0.445 5.086 4.640 0.002 0.000 0.251 184 D C -1.352 174.938 176.300 -0.016 0.000 1.137 184 D CA -1.352 52.639 54.000 -0.014 0.000 0.879 184 D CB 0.323 41.113 40.800 -0.016 0.000 1.181 184 D HN 0.150 nan 8.370 nan 0.000 0.448 185 P HA -0.117 nan 4.420 nan 0.000 0.213 185 P C 2.074 179.364 177.300 -0.017 0.000 1.170 185 P CA 2.673 65.766 63.100 -0.013 0.000 0.902 185 P CB 0.078 31.771 31.700 -0.012 0.000 0.789 186 E N -0.437 119.752 120.200 -0.018 0.000 2.068 186 E HA -0.357 3.995 4.350 0.002 0.000 0.207 186 E C 2.304 178.888 176.600 -0.026 0.000 1.032 186 E CA 2.857 59.245 56.400 -0.020 0.000 0.839 186 E CB -2.132 nan 29.700 nan 0.000 0.758 186 E HN 0.416 nan 8.360 nan 0.000 0.457 187 Q N -1.051 118.728 119.800 -0.036 0.000 2.167 187 Q HA -0.006 4.335 4.340 0.002 0.000 0.202 187 Q C 2.529 178.489 176.000 -0.067 0.000 0.970 187 Q CA 3.019 58.785 55.803 -0.062 0.000 0.855 187 Q CB -1.324 27.368 28.738 -0.076 0.000 0.911 187 Q HN 1.013 nan 8.270 nan 0.000 0.438 188 Q N 0.678 120.455 119.800 -0.038 0.000 2.079 188 Q HA -0.242 4.099 4.340 0.002 0.000 0.200 188 Q C 2.134 178.128 176.000 -0.010 0.000 0.974 188 Q CA 1.746 57.537 55.803 -0.020 0.000 0.840 188 Q CB -0.643 nan 28.738 nan 0.000 0.898 188 Q HN 0.941 nan 8.270 nan 0.000 0.430 189 Q N 0.362 120.154 119.800 -0.014 0.000 2.135 189 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 189 Q C 2.033 178.027 176.000 -0.010 0.000 0.981 189 Q CA 1.303 57.098 55.803 -0.014 0.000 0.856 189 Q CB -0.103 28.625 28.738 -0.017 0.000 0.902 189 Q HN 0.587 nan 8.270 nan 0.000 0.425 190 N N 0.859 119.556 118.700 -0.005 0.000 2.106 190 N HA -0.109 4.632 4.740 0.002 0.000 0.188 190 N C 1.727 177.319 175.510 0.137 0.000 1.029 190 N CA 1.494 54.563 53.050 0.032 0.000 0.848 190 N CB -0.481 38.022 38.487 0.028 0.000 1.007 190 N HN 0.292 nan 8.380 nan 0.000 0.423 191 A N 1.286 124.132 122.820 0.043 0.000 1.933 191 A HA -0.109 4.213 4.320 0.002 0.000 0.218 191 A C 2.235 179.959 177.584 0.234 0.000 1.175 191 A CA 1.115 53.215 52.037 0.106 0.000 0.628 191 A CB -0.374 18.608 19.000 -0.030 0.000 0.814 191 A HN 0.213 nan 8.150 nan 0.000 0.444 192 R N -0.724 119.835 120.500 0.098 0.000 2.081 192 R HA -0.089 4.252 4.340 0.002 0.000 0.235 192 R C 2.514 178.793 176.300 -0.035 0.000 1.131 192 R CA 1.164 57.289 56.100 0.041 0.000 0.960 192 R CB -0.429 29.872 30.300 0.002 0.000 0.856 192 R HN 0.531 nan 8.270 nan 0.000 0.436 193 A N 0.333 123.093 122.820 -0.101 0.000 1.877 193 A HA -0.197 4.124 4.320 0.002 0.000 0.216 193 A C 1.860 179.215 177.584 -0.382 0.000 1.186 193 A CA 1.207 53.021 52.037 -0.372 0.000 0.620 193 A CB -0.798 17.984 19.000 -0.364 0.000 0.822 193 A HN 0.308 nan 8.150 nan 0.000 0.443 194 Y N -0.649 119.618 120.300 -0.054 0.000 2.114 194 Y HA -0.229 4.322 4.550 0.002 0.000 0.282 194 Y C 2.789 178.739 175.900 0.083 0.000 1.165 194 Y CA 1.890 60.103 58.100 0.189 0.000 1.148 194 Y CB -0.608 38.104 38.460 0.421 0.000 0.972 194 Y HN 0.169 nan 8.280 nan 0.000 0.504 195 L N -1.272 120.084 121.223 0.221 0.000 2.027 195 L HA -0.192 4.150 4.340 0.002 0.000 0.206 195 L C 2.525 179.384 176.870 -0.017 0.000 1.074 195 L CA 1.220 56.117 54.840 0.096 0.000 0.745 195 L CB -1.282 40.828 42.059 0.086 0.000 0.898 195 L HN 0.361 nan 8.230 nan 0.000 0.433 196 I N -1.851 118.666 120.570 -0.089 0.000 2.194 196 I HA -0.284 3.888 4.170 0.002 0.000 0.246 196 I C 2.401 178.439 176.117 -0.131 0.000 1.093 196 I CA 1.523 62.742 61.300 -0.134 0.000 1.355 196 I CB -1.355 36.523 38.000 -0.205 0.000 1.046 196 I HN 0.487 nan 8.210 nan 0.000 0.413 197 Y N -0.340 119.806 120.300 -0.258 0.000 2.263 197 Y HA -0.051 4.501 4.550 0.002 0.000 0.292 197 Y C 2.467 177.950 175.900 -0.695 0.000 1.130 197 Y CA 0.897 58.666 58.100 -0.551 0.000 1.179 197 Y CB -1.101 36.974 38.460 -0.641 0.000 0.998 197 Y HN 0.217 nan 8.280 nan 0.000 0.532 198 M N -1.088 118.308 119.600 -0.339 0.000 2.159 198 M HA -0.235 4.247 4.480 0.002 0.000 0.263 198 M C 2.427 178.745 176.300 0.030 0.000 1.063 198 M CA 1.641 56.771 55.300 -0.282 0.000 1.110 198 M CB -0.340 32.142 32.600 -0.197 0.000 1.374 198 M HN -0.102 nan 8.290 nan 0.000 0.411 199 R N 0.042 120.522 120.500 -0.034 0.000 2.062 199 R HA -0.010 4.331 4.340 0.002 0.000 0.229 199 R C 2.262 178.528 176.300 -0.055 0.000 1.128 199 R CA 0.987 57.100 56.100 0.021 0.000 0.960 199 R CB -0.677 29.614 30.300 -0.015 0.000 0.855 199 R HN 0.356 nan 8.270 nan 0.000 0.432 200 K N 0.476 120.697 120.400 -0.298 0.000 2.026 200 K HA 0.091 4.413 4.320 0.002 0.000 0.208 200 K C 2.137 178.452 176.600 -0.475 0.000 1.048 200 K CA 1.464 57.405 56.287 -0.578 0.000 0.929 200 K CB -0.499 31.104 32.500 -1.495 0.000 0.713 200 K HN 0.307 nan 8.250 nan 0.000 0.439 201 I N 0.323 120.649 120.570 -0.408 0.000 2.394 201 I HA -0.248 3.923 4.170 0.002 0.000 0.251 201 I C 2.446 178.634 176.117 0.119 0.000 1.136 201 I CA 0.970 62.227 61.300 -0.072 0.000 1.425 201 I CB -0.250 37.785 38.000 0.059 0.000 1.079 201 I HN 0.203 nan 8.210 nan 0.000 0.425 202 H N 1.344 120.459 119.070 0.075 0.000 2.389 202 H HA -0.141 4.417 4.556 0.003 0.000 0.299 202 H C 2.122 177.454 175.328 0.006 0.000 1.081 202 H CA 2.284 58.366 56.048 0.056 0.000 1.345 202 H CB 0.040 29.851 29.762 0.082 0.000 1.393 202 H HN 0.379 nan 8.280 nan 0.000 0.520 203 E N -0.276 119.844 120.200 -0.133 0.000 2.170 203 E HA 0.139 4.490 4.350 0.002 0.000 0.191 203 E C 2.215 178.746 176.600 -0.115 0.000 0.981 203 E CA 1.090 57.379 56.400 -0.185 0.000 0.830 203 E CB -0.364 29.283 29.700 -0.088 0.000 0.775 203 E HN 0.351 nan 8.360 nan 0.000 0.470 204 V N -1.255 118.624 119.914 -0.058 0.000 3.635 204 V HA 0.506 4.627 4.120 0.002 0.000 0.266 204 V C 1.462 177.585 176.094 0.048 0.000 1.316 204 V CA 0.519 62.826 62.300 0.012 0.000 1.060 204 V CB 0.080 31.952 31.823 0.082 0.000 0.820 204 V HN 0.961 nan 8.190 nan 0.000 0.447 205 G N 0.032 108.864 108.800 0.054 0.000 2.632 205 G HA2 -0.356 3.606 3.960 0.002 0.000 0.224 205 G HA3 -0.356 3.606 3.960 0.002 0.000 0.224 205 G C 0.120 175.136 174.900 0.194 0.000 1.341 205 G CA 0.457 45.627 45.100 0.118 0.000 0.880 205 G HN 0.187 nan 8.290 nan 0.000 0.566 206 Y N 1.054 121.409 120.300 0.092 0.000 2.583 206 Y HA 0.123 4.674 4.550 0.002 0.000 0.293 206 Y C 2.437 178.395 175.900 0.098 0.000 1.157 206 Y CA 1.835 60.002 58.100 0.111 0.000 1.315 206 Y CB 0.037 38.548 38.460 0.085 0.000 1.021 206 Y HN 0.487 nan 8.280 nan 0.000 0.536 207 D N -0.450 120.006 120.400 0.095 0.000 2.218 207 D HA -0.212 4.430 4.640 0.002 0.000 0.204 207 D C 1.835 178.098 176.300 -0.061 0.000 0.976 207 D CA 0.948 54.960 54.000 0.020 0.000 0.853 207 D CB -0.518 40.312 40.800 0.050 0.000 0.939 207 D HN 0.413 nan 8.370 nan 0.000 0.481 208 F N 0.988 120.848 119.950 -0.149 0.000 2.192 208 F HA -0.213 4.315 4.527 0.002 0.000 0.301 208 F C 1.890 177.528 175.800 -0.270 0.000 1.079 208 F CA 1.031 58.923 58.000 -0.180 0.000 1.303 208 F CB -0.059 38.842 39.000 -0.164 0.000 1.024 208 F HN -0.060 nan 8.300 nan 0.000 0.494 209 L N 0.592 121.559 121.223 -0.427 0.000 1.994 209 L HA -0.190 4.151 4.340 0.002 0.000 0.208 209 L C 2.884 179.470 176.870 -0.473 0.000 1.071 209 L CA 2.424 56.952 54.840 -0.519 0.000 0.745 209 L CB -2.026 39.673 42.059 -0.600 0.000 0.892 209 L HN 0.365 nan 8.230 nan 0.000 0.431 210 E N 0.234 120.223 120.200 -0.351 0.000 2.110 210 E HA -0.251 4.101 4.350 0.002 0.000 0.193 210 E C 1.903 178.336 176.600 -0.278 0.000 0.988 210 E CA 1.527 57.781 56.400 -0.243 0.000 0.804 210 E CB -0.634 nan 29.700 nan 0.000 0.745 210 E HN 0.646 nan 8.360 nan 0.000 0.458 211 E N -0.468 119.520 120.200 -0.353 0.000 2.051 211 E HA -0.167 4.184 4.350 0.002 0.000 0.192 211 E C 2.336 178.689 176.600 -0.412 0.000 0.991 211 E CA 1.306 57.507 56.400 -0.332 0.000 0.799 211 E CB -0.051 29.462 29.700 -0.313 0.000 0.748 211 E HN 0.540 nan 8.360 nan 0.000 0.449 212 E N 0.623 120.393 120.200 -0.717 0.000 2.072 212 E HA -0.119 4.232 4.350 0.002 0.000 0.190 212 E C 1.970 178.350 176.600 -0.365 0.000 0.982 212 E CA 1.585 57.595 56.400 -0.651 0.000 0.803 212 E CB -0.247 28.775 29.700 -1.129 0.000 0.755 212 E HN 0.054 nan 8.360 nan 0.000 0.453 213 T N 0.897 115.243 114.554 -0.347 0.000 2.624 213 T HA -0.209 4.142 4.350 0.002 0.000 0.268 213 T C 1.707 176.322 174.700 -0.143 0.000 1.041 213 T CA 1.995 63.972 62.100 -0.204 0.000 1.159 213 T CB -0.246 68.514 68.868 -0.180 0.000 0.863 213 T HN 0.206 nan 8.240 nan 0.000 0.434 214 K N 0.337 120.648 120.400 -0.148 0.000 2.097 214 K HA -0.038 4.283 4.320 0.002 0.000 0.206 214 K C 2.601 179.150 176.600 -0.085 0.000 1.049 214 K CA 0.971 57.197 56.287 -0.101 0.000 0.933 214 K CB -0.139 32.303 32.500 -0.097 0.000 0.717 214 K HN 0.171 nan 8.250 nan 0.000 0.442 215 R N 0.996 121.433 120.500 -0.105 0.000 2.073 215 R HA -0.080 4.262 4.340 0.002 0.000 0.234 215 R C 2.266 178.536 176.300 -0.049 0.000 1.134 215 R CA 1.216 57.274 56.100 -0.070 0.000 0.952 215 R CB -0.202 30.054 30.300 -0.074 0.000 0.850 215 R HN 0.118 nan 8.270 nan 0.000 0.433 216 L N 0.515 121.704 121.223 -0.058 0.000 2.056 216 L HA -0.187 4.154 4.340 0.002 0.000 0.207 216 L C 2.364 179.220 176.870 -0.023 0.000 1.078 216 L CA 1.069 55.894 54.840 -0.025 0.000 0.749 216 L CB -0.348 41.699 42.059 -0.021 0.000 0.901 216 L HN 0.263 nan 8.230 nan 0.000 0.433 217 L N -0.363 120.839 121.223 -0.035 0.000 2.056 217 L HA -0.228 4.114 4.340 0.002 0.000 0.207 217 L C 3.390 180.248 176.870 -0.020 0.000 1.078 217 L CA 1.531 56.355 54.840 -0.026 0.000 0.749 217 L CB -0.967 41.073 42.059 -0.032 0.000 0.901 217 L HN 0.244 nan 8.230 nan 0.000 0.433 218 R N 0.776 121.261 120.500 -0.025 0.000 2.091 218 R HA -0.136 4.206 4.340 0.002 0.000 0.238 218 R C 2.030 178.323 176.300 -0.012 0.000 1.136 218 R CA 1.873 57.962 56.100 -0.018 0.000 0.959 218 R CB -1.711 28.576 30.300 -0.022 0.000 0.856 218 R HN 0.343 nan 8.270 nan 0.000 0.437 219 L N 0.438 121.654 121.223 -0.011 0.000 2.127 219 L HA -0.156 4.186 4.340 0.002 0.000 0.211 219 L C 3.368 180.236 176.870 -0.002 0.000 1.089 219 L CA 2.143 56.980 54.840 -0.005 0.000 0.757 219 L CB -0.518 41.540 42.059 -0.001 0.000 0.899 219 L HN 0.595 nan 8.230 nan 0.000 0.434 220 K N 0.123 120.521 120.400 -0.003 0.000 2.116 220 K HA 0.176 4.497 4.320 0.002 0.000 0.203 220 K C 1.873 178.472 176.600 -0.001 0.000 1.052 220 K CA 1.115 57.401 56.287 -0.001 0.000 0.952 220 K CB -0.870 31.629 32.500 -0.001 0.000 0.729 220 K HN 0.390 nan 8.250 nan 0.000 0.446 221 A N 0.595 123.413 122.820 -0.003 0.000 2.327 221 A HA 0.530 4.851 4.320 0.002 0.000 0.228 221 A C 1.262 178.845 177.584 -0.002 0.000 1.275 221 A CA 0.514 52.549 52.037 -0.003 0.000 0.875 221 A CB -0.561 18.436 19.000 -0.005 0.000 0.925 221 A HN 0.630 nan 8.150 nan 0.000 0.493 222 G N -1.141 107.657 108.800 -0.002 0.000 3.122 222 G HA2 0.504 4.465 3.960 0.002 0.000 0.180 222 G HA3 0.504 4.465 3.960 0.002 0.000 0.180 222 G C -0.095 174.805 174.900 -0.000 0.000 1.279 222 G CA 0.055 45.154 45.100 -0.002 0.000 0.987 222 G HN 0.535 nan 8.290 nan 0.000 0.589 223 K N -0.715 119.685 120.400 -0.000 0.000 2.262 223 K HA 0.745 5.066 4.320 0.002 0.000 0.288 223 K C -0.266 176.335 176.600 0.001 0.000 1.090 223 K CA 0.184 56.472 56.287 0.000 0.000 0.918 223 K CB 0.036 nan 32.500 nan 0.000 1.139 223 K HN 2.052 nan 8.250 nan 0.000 0.462 224 V N -0.094 119.821 119.914 0.001 0.000 3.225 224 V HA 0.855 4.976 4.120 0.002 0.000 0.293 224 V C 0.476 176.571 176.094 0.002 0.000 1.405 224 V CA -0.339 61.962 62.300 0.002 0.000 1.038 224 V CB 1.089 nan 31.823 nan 0.000 1.123 224 V HN 1.106 nan 8.190 nan 0.000 0.447 225 T N 0.234 114.789 114.554 0.001 0.000 2.773 225 T HA 0.610 4.961 4.350 0.002 0.000 0.337 225 T C 1.322 176.023 174.700 0.001 0.000 1.086 225 T CA 1.959 64.060 62.100 0.001 0.000 0.998 225 T CB -0.122 68.746 68.868 -0.000 0.000 1.281 225 T HN 1.968 nan 8.240 nan 0.000 0.525 226 E N -0.315 119.886 120.200 0.001 0.000 2.008 226 E HA 0.213 4.565 4.350 0.002 0.000 0.191 226 E C 2.697 179.296 176.600 -0.000 0.000 0.986 226 E CA 2.022 58.422 56.400 0.001 0.000 0.807 226 E CB -1.356 nan 29.700 nan 0.000 0.766 226 E HN 1.025 nan 8.360 nan 0.000 0.450 227 A N 1.038 123.857 122.820 -0.002 0.000 2.024 227 A HA 0.013 4.335 4.320 0.002 0.000 0.220 227 A C 2.640 180.223 177.584 -0.002 0.000 1.164 227 A CA 3.274 55.309 52.037 -0.004 0.000 0.643 227 A CB -0.940 18.057 19.000 -0.005 0.000 0.806 227 A HN 0.712 nan 8.150 nan 0.000 0.451 228 K N -0.870 119.530 120.400 -0.000 0.000 2.026 228 K HA -0.090 4.231 4.320 0.002 0.000 0.208 228 K C 2.372 178.974 176.600 0.003 0.000 1.048 228 K CA 2.530 58.818 56.287 0.001 0.000 0.929 228 K CB -1.435 nan 32.500 nan 0.000 0.713 228 K HN 0.764 nan 8.250 nan 0.000 0.439 229 K N 0.395 120.797 120.400 0.003 0.000 2.217 229 K HA 0.150 4.472 4.320 0.002 0.000 0.202 229 K C 2.453 179.056 176.600 0.005 0.000 1.051 229 K CA 1.632 57.922 56.287 0.005 0.000 0.952 229 K CB -1.113 31.390 32.500 0.005 0.000 0.736 229 K HN 0.793 nan 8.250 nan 0.000 0.453 230 E N 0.446 120.647 120.200 0.003 0.000 2.028 230 E HA -0.080 4.272 4.350 0.002 0.000 0.191 230 E C 2.348 178.950 176.600 0.002 0.000 0.988 230 E CA 1.833 58.233 56.400 0.001 0.000 0.799 230 E CB -1.374 28.324 29.700 -0.003 0.000 0.755 230 E HN 0.815 nan 8.360 nan 0.000 0.447 231 E N 0.030 120.231 120.200 0.001 0.000 2.114 231 E HA -0.126 4.226 4.350 0.002 0.000 0.199 231 E C 2.406 179.012 176.600 0.011 0.000 1.008 231 E CA 1.958 58.359 56.400 0.002 0.000 0.810 231 E CB -1.310 28.390 29.700 0.000 0.000 0.739 231 E HN 0.437 nan 8.360 nan 0.000 0.456 232 L N -0.160 121.071 121.223 0.013 0.000 2.109 232 L HA -0.056 4.285 4.340 0.002 0.000 0.207 232 L C 2.946 179.830 176.870 0.023 0.000 1.086 232 L CA 1.343 56.195 54.840 0.021 0.000 0.760 232 L CB -1.119 40.949 42.059 0.014 0.000 0.910 232 L HN 0.651 nan 8.230 nan 0.000 0.437 233 L N -1.390 119.843 121.223 0.016 0.000 2.056 233 L HA -0.081 4.260 4.340 0.002 0.000 0.207 233 L C 2.850 179.732 176.870 0.021 0.000 1.078 233 L CA 1.661 56.511 54.840 0.016 0.000 0.749 233 L CB -1.378 40.687 42.059 0.011 0.000 0.901 233 L HN 0.424 nan 8.230 nan 0.000 0.433 234 R N -0.382 120.128 120.500 0.016 0.000 2.073 234 R HA -0.167 4.175 4.340 0.002 0.000 0.234 234 R C 2.422 178.737 176.300 0.025 0.000 1.134 234 R CA 1.457 57.565 56.100 0.013 0.000 0.952 234 R CB -0.391 29.911 30.300 0.003 0.000 0.850 234 R HN 0.503 nan 8.270 nan 0.000 0.433 235 K N 0.724 121.151 120.400 0.045 0.000 2.063 235 K HA -0.134 4.188 4.320 0.002 0.000 0.208 235 K C 2.221 178.914 176.600 0.154 0.000 1.048 235 K CA 1.220 57.582 56.287 0.124 0.000 0.928 235 K CB -0.238 32.355 32.500 0.155 0.000 0.713 235 K HN 0.183 nan 8.250 nan 0.000 0.442 236 L N 1.256 122.525 121.223 0.077 0.000 2.046 236 L HA -0.205 4.136 4.340 0.002 0.000 0.208 236 L C 2.002 178.901 176.870 0.049 0.000 1.077 236 L CA 0.991 55.856 54.840 0.043 0.000 0.747 236 L CB -0.527 41.542 42.059 0.017 0.000 0.896 236 L HN 0.211 nan 8.230 nan 0.000 0.432 237 N N 0.265 118.992 118.700 0.045 0.000 2.188 237 N HA -0.101 4.640 4.740 0.002 0.000 0.184 237 N C 1.904 177.438 175.510 0.040 0.000 1.018 237 N CA 1.230 54.304 53.050 0.041 0.000 0.858 237 N CB -0.135 38.372 38.487 0.033 0.000 0.989 237 N HN 0.332 nan 8.380 nan 0.000 0.426 238 I N 0.457 121.037 120.570 0.017 0.000 2.226 238 I HA -0.228 3.944 4.170 0.002 0.000 0.245 238 I C 2.155 178.377 176.117 0.175 0.000 1.100 238 I CA 0.583 61.831 61.300 -0.086 0.000 1.374 238 I CB -0.184 37.670 38.000 -0.243 0.000 1.057 238 I HN 0.050 nan 8.210 nan 0.000 0.413 239 L N 1.185 122.546 121.223 0.230 0.000 2.043 239 L HA -0.250 4.092 4.340 0.002 0.000 0.212 239 L C 2.574 179.565 176.870 0.202 0.000 1.075 239 L CA 1.877 56.803 54.840 0.143 0.000 0.752 239 L CB -0.724 41.248 42.059 -0.146 0.000 0.891 239 L HN 0.078 nan 8.230 nan 0.000 0.432 240 E N -1.301 118.969 120.200 0.117 0.000 2.171 240 E HA -0.185 4.167 4.350 0.002 0.000 0.197 240 E C 2.220 178.886 176.600 0.110 0.000 0.997 240 E CA 1.147 57.608 56.400 0.101 0.000 0.810 240 E CB -0.622 29.118 29.700 0.067 0.000 0.738 240 E HN 0.545 nan 8.360 nan 0.000 0.467 241 V N -0.462 119.490 119.914 0.064 0.000 2.568 241 V HA -0.183 3.939 4.120 0.002 0.000 0.253 241 V C 1.801 177.803 176.094 -0.153 0.000 1.072 241 V CA 1.752 63.998 62.300 -0.091 0.000 1.084 241 V CB -0.645 31.038 31.823 -0.234 0.000 0.676 241 V HN 0.479 nan 8.190 nan 0.000 0.469 242 F N 0.219 120.249 119.950 0.133 0.000 2.765 242 F HA 0.322 4.850 4.527 0.003 0.000 0.302 242 F C 1.596 177.545 175.800 0.249 0.000 1.111 242 F CA 0.066 58.179 58.000 0.188 0.000 1.359 242 F CB -0.597 38.494 39.000 0.152 0.000 1.097 242 F HN 0.073 nan 8.300 nan 0.000 0.577 243 R N 1.370 122.072 120.500 0.337 0.000 2.543 243 R HA 0.678 5.019 4.340 0.002 0.000 0.277 243 R C -0.376 176.094 176.300 0.284 0.000 1.074 243 R CA 0.503 56.814 56.100 0.353 0.000 1.076 243 R CB -1.138 29.293 30.300 0.218 0.000 0.993 243 R HN 0.187 nan 8.270 nan 0.000 0.459 244 V N -0.748 119.318 119.914 0.254 0.000 3.001 244 V HA 0.664 4.785 4.120 0.002 0.000 0.314 244 V C 1.295 177.395 176.094 0.011 0.000 1.099 244 V CA 0.156 62.498 62.300 0.070 0.000 0.989 244 V CB 1.266 33.074 31.823 -0.024 0.000 1.040 244 V HN 1.349 nan 8.190 nan 0.000 0.434 245 H N 1.989 121.059 119.070 -0.001 0.000 2.372 245 H HA 0.621 5.179 4.556 0.002 0.000 0.301 245 H C 1.020 176.326 175.328 -0.036 0.000 1.065 245 H CA 2.394 58.440 56.048 -0.003 0.000 1.364 245 H CB -0.181 29.585 29.762 0.007 0.000 1.406 245 H HN 1.430 nan 8.280 nan 0.000 0.521 246 K N -0.100 120.261 120.400 -0.066 0.000 2.375 246 K HA 0.865 5.187 4.320 0.002 0.000 0.249 246 K C -0.400 176.105 176.600 -0.159 0.000 0.942 246 K CA -0.169 56.062 56.287 -0.094 0.000 0.806 246 K CB 0.755 nan 32.500 nan 0.000 1.227 246 K HN 1.231 nan 8.250 nan 0.000 0.430 247 V N 1.172 120.958 119.914 -0.212 0.000 2.644 247 V HA 0.907 5.028 4.120 0.002 0.000 0.295 247 V C 0.488 176.515 176.094 -0.111 0.000 1.053 247 V CA 0.465 62.623 62.300 -0.236 0.000 0.987 247 V CB 1.064 32.671 31.823 -0.361 0.000 1.006 247 V HN 1.454 nan 8.190 nan 0.000 0.472 248 T N 0.000 114.507 114.554 -0.079 0.000 3.816 248 T HA 0.000 4.351 4.350 0.002 0.000 0.228 248 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 248 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 248 T HN 0.000 nan 8.240 nan 0.000 0.658