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 2c1y_1_A DATA FIRST_RESID 23 DATA SEQUENCE TCTGCVDLDE LSFEKTVERF PYSVVKFDIA YPKGEKHEAF 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 RVHKVTKTAP E 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 0.000 174.810 174.700 0.184 0.000 1.109 23 T CA 0.000 62.187 62.100 0.145 0.000 1.349 23 T CB 0.000 68.909 68.868 0.068 0.000 0.612 24 C N 1.496 120.947 119.300 0.252 0.000 0.453 24 C HA -0.059 4.397 4.460 -0.007 0.000 0.359 24 C C 0.805 175.834 174.990 0.065 0.000 0.790 24 C CA 0.131 59.221 59.018 0.120 0.000 1.396 24 C CB -2.303 25.459 27.740 0.036 0.000 3.369 24 C HN 0.727 nan 8.230 nan 0.000 1.097 25 T N 3.926 118.494 114.554 0.023 0.000 2.831 25 T HA 0.453 4.799 4.350 -0.007 0.000 0.291 25 T C 1.584 176.265 174.700 -0.032 0.000 0.981 25 T CA 1.890 63.981 62.100 -0.014 0.000 1.174 25 T CB 0.449 69.302 68.868 -0.026 0.000 0.929 25 T HN 2.676 nan 8.240 nan 0.000 0.532 26 G N 2.028 110.784 108.800 -0.073 0.000 2.195 26 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.246 26 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.246 26 G C 0.370 175.311 174.900 0.068 0.000 0.984 26 G CA -0.190 44.820 45.100 -0.150 0.000 0.633 26 G HN 0.825 nan 8.290 nan 0.000 0.525 27 C N 1.947 121.286 119.300 0.066 0.000 2.265 27 C HA 0.635 5.091 4.460 -0.007 0.000 0.332 27 C C 1.132 176.162 174.990 0.066 0.000 1.248 27 C CA -0.429 58.654 59.018 0.109 0.000 1.727 27 C CB 0.154 28.000 27.740 0.177 0.000 2.348 27 C HN 0.970 nan 8.230 nan 0.000 0.519 28 V N 2.937 122.871 119.914 0.035 0.000 2.555 28 V HA 0.313 4.429 4.120 -0.007 0.000 0.286 28 V C -0.084 176.006 176.094 -0.006 0.000 1.044 28 V CA 0.428 62.729 62.300 0.001 0.000 1.026 28 V CB 0.936 32.746 31.823 -0.021 0.000 0.981 28 V HN 0.786 nan 8.190 nan 0.000 0.480 29 D N 5.306 125.700 120.400 -0.010 0.000 2.313 29 D HA 0.488 5.124 4.640 -0.007 0.000 0.239 29 D C -0.374 175.906 176.300 -0.033 0.000 1.142 29 D CA 0.098 54.081 54.000 -0.028 0.000 0.847 29 D CB 0.938 41.719 40.800 -0.032 0.000 1.082 29 D HN 0.703 nan 8.370 nan 0.000 0.480 30 L N 2.657 123.855 121.223 -0.041 0.000 2.322 30 L HA 0.565 4.901 4.340 -0.007 0.000 0.269 30 L C -0.040 176.820 176.870 -0.017 0.000 1.012 30 L CA -0.922 53.914 54.840 -0.007 0.000 0.815 30 L CB 1.892 43.977 42.059 0.043 0.000 1.295 30 L HN 0.451 nan 8.230 nan 0.000 0.438 31 D N -1.620 118.795 120.400 0.025 0.000 2.664 31 D HA 0.058 4.694 4.640 -0.007 0.000 0.292 31 D C 0.247 176.573 176.300 0.043 0.000 1.214 31 D CA -0.507 53.492 54.000 -0.001 0.000 0.932 31 D CB 1.214 42.005 40.800 -0.015 0.000 1.420 31 D HN 0.167 nan 8.370 nan 0.000 0.471 32 E N -0.786 119.425 120.200 0.019 0.000 2.097 32 E HA -0.094 4.252 4.350 -0.007 0.000 0.196 32 E C 1.911 178.547 176.600 0.060 0.000 1.000 32 E CA 1.682 58.103 56.400 0.036 0.000 0.804 32 E CB -0.561 29.149 29.700 0.016 0.000 0.740 32 E HN 0.487 nan 8.360 nan 0.000 0.454 33 L N 0.348 121.598 121.223 0.044 0.000 2.109 33 L HA -0.044 4.292 4.340 -0.007 0.000 0.207 33 L C 2.735 179.636 176.870 0.052 0.000 1.086 33 L CA 1.659 56.524 54.840 0.042 0.000 0.760 33 L CB -0.391 41.683 42.059 0.025 0.000 0.910 33 L HN 0.367 nan 8.230 nan 0.000 0.437 34 S N -1.284 114.449 115.700 0.056 0.000 2.517 34 S HA -0.043 4.423 4.470 -0.007 0.000 0.214 34 S C 1.748 176.385 174.600 0.061 0.000 0.991 34 S CA -0.319 57.908 58.200 0.045 0.000 0.906 34 S CB -0.361 62.854 63.200 0.026 0.000 0.789 34 S HN 0.297 nan 8.310 nan 0.000 0.513 35 F N 3.019 122.940 119.950 -0.048 0.000 2.010 35 F HA -0.085 4.437 4.527 -0.008 0.000 0.296 35 F C 2.543 178.293 175.800 -0.084 0.000 1.146 35 F CA 2.333 60.284 58.000 -0.082 0.000 1.181 35 F CB -0.541 38.420 39.000 -0.065 0.000 0.965 35 F HN 0.335 nan 8.300 nan 0.000 0.480 36 E N -0.076 120.205 120.200 0.134 0.000 2.072 36 E HA -0.196 4.150 4.350 -0.007 0.000 0.191 36 E C 2.376 178.933 176.600 -0.072 0.000 0.985 36 E CA 1.550 57.964 56.400 0.023 0.000 0.801 36 E CB -0.005 29.776 29.700 0.135 0.000 0.750 36 E HN 0.201 nan 8.360 nan 0.000 0.452 37 K N -0.403 119.982 120.400 -0.025 0.000 2.057 37 K HA -0.093 4.223 4.320 -0.007 0.000 0.207 37 K C 2.316 178.895 176.600 -0.035 0.000 1.049 37 K CA 1.749 58.024 56.287 -0.020 0.000 0.931 37 K CB -0.876 31.624 32.500 0.000 0.000 0.714 37 K HN 0.408 nan 8.250 nan 0.000 0.440 38 T N 0.442 114.959 114.554 -0.062 0.000 2.851 38 T HA -0.045 4.301 4.350 -0.007 0.000 0.262 38 T C 1.993 176.676 174.700 -0.028 0.000 1.043 38 T CA 1.214 63.307 62.100 -0.012 0.000 1.140 38 T CB -0.312 68.524 68.868 -0.053 0.000 0.872 38 T HN 0.081 nan 8.240 nan 0.000 0.446 39 V N 2.112 121.842 119.914 -0.308 0.000 2.287 39 V HA -0.184 3.932 4.120 -0.007 0.000 0.248 39 V C 2.349 178.371 176.094 -0.121 0.000 1.053 39 V CA 1.744 63.801 62.300 -0.404 0.000 1.027 39 V CB -0.526 30.717 31.823 -0.967 0.000 0.646 39 V HN 0.597 nan 8.190 nan 0.000 0.447 40 E N -0.799 119.345 120.200 -0.093 0.000 2.511 40 E HA -0.049 4.296 4.350 -0.007 0.000 0.196 40 E C 1.992 178.593 176.600 0.002 0.000 1.066 40 E CA -0.025 56.361 56.400 -0.024 0.000 0.871 40 E CB 0.027 29.713 29.700 -0.023 0.000 0.863 40 E HN 0.355 nan 8.360 nan 0.000 0.520 41 R N 0.024 120.544 120.500 0.033 0.000 2.280 41 R HA 0.141 4.477 4.340 -0.007 0.000 0.195 41 R C -0.050 176.150 176.300 -0.167 0.000 0.935 41 R CA 0.225 56.285 56.100 -0.067 0.000 1.033 41 R CB 0.158 30.387 30.300 -0.118 0.000 0.964 41 R HN 0.039 nan 8.270 nan 0.000 0.489 42 F N 0.962 120.858 119.950 -0.089 0.000 2.422 42 F HA 0.304 4.826 4.527 -0.009 0.000 0.333 42 F C -1.075 174.644 175.800 -0.135 0.000 1.095 42 F CA -2.607 55.343 58.000 -0.083 0.000 1.038 42 F CB 1.226 40.193 39.000 -0.056 0.000 1.156 42 F HN -0.167 nan 8.300 nan 0.000 0.483 43 P HA -0.102 nan 4.420 nan 0.000 0.221 43 P C -0.899 176.005 177.300 -0.661 0.000 1.150 43 P CA 1.515 64.400 63.100 -0.358 0.000 0.800 43 P CB 0.199 31.638 31.700 -0.435 0.000 0.787 44 Y N -1.657 118.746 120.300 0.172 0.000 2.534 44 Y HA 0.525 5.078 4.550 0.006 0.000 0.345 44 Y C -0.019 175.954 175.900 0.121 0.000 1.031 44 Y CA -0.857 57.328 58.100 0.141 0.000 1.022 44 Y CB 1.841 40.355 38.460 0.090 0.000 1.292 44 Y HN -0.339 nan 8.280 nan 0.000 0.459 45 S N 1.108 116.993 115.700 0.308 0.000 2.546 45 S HA 0.723 5.188 4.470 -0.007 0.000 0.272 45 S C -1.544 173.265 174.600 0.348 0.000 1.140 45 S CA -0.820 57.501 58.200 0.200 0.000 0.920 45 S CB 2.017 65.287 63.200 0.117 0.000 1.083 45 S HN 0.316 nan 8.310 nan 0.000 0.476 46 V N 2.738 122.845 119.914 0.323 0.000 2.487 46 V HA 0.634 4.750 4.120 -0.007 0.000 0.298 46 V C -0.795 175.623 176.094 0.540 0.000 1.028 46 V CA -0.562 62.031 62.300 0.488 0.000 0.860 46 V CB 1.729 33.896 31.823 0.572 0.000 0.991 46 V HN 0.720 nan 8.190 nan 0.000 0.427 47 V N 4.604 124.877 119.914 0.599 0.000 2.531 47 V HA 0.478 4.594 4.120 -0.007 0.000 0.301 47 V C -0.227 176.121 176.094 0.422 0.000 1.034 47 V CA -0.987 61.606 62.300 0.489 0.000 0.865 47 V CB 2.021 34.176 31.823 0.554 0.000 0.995 47 V HN 0.851 nan 8.190 nan 0.000 0.424 48 K N 3.996 124.426 120.400 0.050 0.000 2.263 48 K HA 0.541 4.857 4.320 -0.007 0.000 0.272 48 K C -1.253 175.324 176.600 -0.038 0.000 1.033 48 K CA -0.408 55.769 56.287 -0.183 0.000 0.884 48 K CB 0.582 32.525 32.500 -0.929 0.000 1.107 48 K HN 0.430 nan 8.250 nan 0.000 0.460 49 F N 2.993 122.963 119.950 0.033 0.000 2.396 49 F HA 0.313 4.835 4.527 -0.008 0.000 0.343 49 F C 0.632 176.293 175.800 -0.232 0.000 1.104 49 F CA 0.211 58.207 58.000 -0.006 0.000 1.161 49 F CB 1.101 40.256 39.000 0.257 0.000 1.146 49 F HN 0.641 nan 8.300 nan 0.000 0.522 50 D N 1.235 121.296 120.400 -0.565 0.000 2.779 50 D HA 0.301 4.937 4.640 -0.007 0.000 0.331 50 D C -0.668 174.926 176.300 -1.175 0.000 1.331 50 D CA -0.559 52.863 54.000 -0.963 0.000 0.866 50 D CB 1.292 41.864 40.800 -0.379 0.000 1.409 50 D HN 0.336 nan 8.370 nan 0.000 0.486 51 I N -0.437 119.637 120.570 -0.826 0.000 3.112 51 I HA 0.500 4.666 4.170 -0.007 0.000 0.284 51 I C 0.544 176.426 176.117 -0.392 0.000 1.227 51 I CA -0.706 60.323 61.300 -0.452 0.000 1.369 51 I CB 0.313 38.212 38.000 -0.168 0.000 1.376 51 I HN 0.314 nan 8.210 nan 0.000 0.608 52 A N 3.880 126.498 122.820 -0.337 0.000 2.454 52 A HA 0.383 4.699 4.320 -0.007 0.000 0.260 52 A C -0.517 176.783 177.584 -0.474 0.000 1.106 52 A CA -0.145 51.574 52.037 -0.531 0.000 0.780 52 A CB -0.874 17.806 19.000 -0.534 0.000 1.044 52 A HN 0.921 nan 8.150 nan 0.000 0.498 53 Y N -0.712 119.494 120.300 -0.157 0.000 3.402 53 Y HA -0.125 4.421 4.550 -0.006 0.000 0.211 53 Y C -2.378 173.404 175.900 -0.195 0.000 1.681 53 Y CA -0.073 57.938 58.100 -0.149 0.000 1.562 53 Y CB -2.277 36.129 38.460 -0.090 0.000 1.579 53 Y HN 0.623 nan 8.280 nan 0.000 0.539 54 P HA 0.317 nan 4.420 nan 0.000 0.271 54 P C -0.283 176.846 177.300 -0.285 0.000 1.220 54 P CA 0.003 62.894 63.100 -0.348 0.000 0.768 54 P CB 1.000 32.301 31.700 -0.665 0.000 0.848 55 K N 1.610 121.963 120.400 -0.079 0.000 2.328 55 K HA 0.866 5.182 4.320 -0.007 0.000 0.246 55 K C 0.045 176.687 176.600 0.070 0.000 0.955 55 K CA -0.407 55.895 56.287 0.025 0.000 0.817 55 K CB 2.079 34.598 32.500 0.032 0.000 1.208 55 K HN 0.713 nan 8.250 nan 0.000 0.432 56 G N -0.462 108.406 108.800 0.114 0.000 2.354 56 G HA2 0.193 4.149 3.960 -0.007 0.000 0.582 56 G HA3 0.193 4.149 3.960 -0.007 0.000 0.582 56 G C 0.213 175.182 174.900 0.115 0.000 1.316 56 G CA -0.083 45.076 45.100 0.098 0.000 0.995 56 G HN 0.476 nan 8.290 nan 0.000 0.573 57 E N -0.882 119.368 120.200 0.083 0.000 2.152 57 E HA 0.159 4.505 4.350 -0.007 0.000 0.192 57 E C 2.632 179.283 176.600 0.085 0.000 0.983 57 E CA 2.589 59.033 56.400 0.074 0.000 0.818 57 E CB -0.768 28.962 29.700 0.051 0.000 0.758 57 E HN 1.848 nan 8.360 nan 0.000 0.467 58 K N 0.069 120.524 120.400 0.092 0.000 2.148 58 K HA -0.091 4.225 4.320 -0.007 0.000 0.204 58 K C 2.082 178.775 176.600 0.155 0.000 1.050 58 K CA 1.662 58.006 56.287 0.096 0.000 0.942 58 K CB -0.743 31.797 32.500 0.066 0.000 0.724 58 K HN 0.711 nan 8.250 nan 0.000 0.446 59 H N 0.126 119.242 119.070 0.076 0.000 2.372 59 H HA 0.108 4.660 4.556 -0.006 0.000 0.301 59 H C 2.496 177.916 175.328 0.153 0.000 1.065 59 H CA 2.281 58.394 56.048 0.107 0.000 1.364 59 H CB 0.072 29.875 29.762 0.069 0.000 1.406 59 H HN 0.559 nan 8.280 nan 0.000 0.521 60 E N 0.566 120.810 120.200 0.073 0.000 2.153 60 E HA -0.040 4.306 4.350 -0.007 0.000 0.194 60 E C 2.279 178.898 176.600 0.032 0.000 0.988 60 E CA 1.250 57.667 56.400 0.028 0.000 0.811 60 E CB -1.051 28.686 29.700 0.062 0.000 0.746 60 E HN 0.691 nan 8.360 nan 0.000 0.466 61 A N -0.882 121.981 122.820 0.072 0.000 2.016 61 A HA 0.244 4.560 4.320 -0.007 0.000 0.217 61 A C 2.077 179.751 177.584 0.149 0.000 1.162 61 A CA 1.198 53.288 52.037 0.089 0.000 0.662 61 A CB -0.386 18.661 19.000 0.078 0.000 0.812 61 A HN 0.492 nan 8.150 nan 0.000 0.450 62 F N 1.165 121.120 119.950 0.009 0.000 2.186 62 F HA -0.082 4.440 4.527 -0.009 0.000 0.299 62 F C 2.490 178.334 175.800 0.075 0.000 1.090 62 F CA 1.992 60.044 58.000 0.086 0.000 1.307 62 F CB -0.525 38.498 39.000 0.038 0.000 1.019 62 F HN 0.191 nan 8.300 nan 0.000 0.489 63 T N 0.126 114.687 114.554 0.012 0.000 2.708 63 T HA -0.158 4.188 4.350 -0.007 0.000 0.266 63 T C 2.229 176.896 174.700 -0.055 0.000 1.037 63 T CA 1.448 63.503 62.100 -0.075 0.000 1.146 63 T CB -0.773 68.026 68.868 -0.116 0.000 0.865 63 T HN 0.301 nan 8.240 nan 0.000 0.435 64 A N 0.824 123.639 122.820 -0.007 0.000 1.972 64 A HA -0.041 4.275 4.320 -0.007 0.000 0.219 64 A C 1.992 179.581 177.584 0.008 0.000 1.169 64 A CA 1.384 53.423 52.037 0.004 0.000 0.635 64 A CB -0.819 18.198 19.000 0.028 0.000 0.810 64 A HN 0.537 nan 8.150 nan 0.000 0.446 65 F N 0.515 120.361 119.950 -0.172 0.000 2.187 65 F HA -0.009 4.511 4.527 -0.010 0.000 0.295 65 F C 2.515 178.141 175.800 -0.289 0.000 1.091 65 F CA 1.311 59.176 58.000 -0.225 0.000 1.308 65 F CB -0.713 38.123 39.000 -0.274 0.000 1.030 65 F HN 0.211 nan 8.300 nan 0.000 0.487 66 S N 0.785 116.137 115.700 -0.580 0.000 2.380 66 S HA -0.313 4.153 4.470 -0.007 0.000 0.229 66 S C 2.155 176.593 174.600 -0.270 0.000 1.050 66 S CA 2.291 60.183 58.200 -0.513 0.000 1.100 66 S CB -0.502 62.553 63.200 -0.241 0.000 0.984 66 S HN 0.563 nan 8.310 nan 0.000 0.434 67 K N 0.567 120.884 120.400 -0.139 0.000 2.026 67 K HA -0.062 4.254 4.320 -0.007 0.000 0.208 67 K C 2.629 179.173 176.600 -0.093 0.000 1.048 67 K CA 1.454 57.704 56.287 -0.063 0.000 0.929 67 K CB -0.614 31.857 32.500 -0.048 0.000 0.713 67 K HN 0.475 nan 8.250 nan 0.000 0.439 68 S N 1.078 116.698 115.700 -0.134 0.000 2.370 68 S HA -0.176 4.290 4.470 -0.007 0.000 0.226 68 S C 2.186 176.663 174.600 -0.205 0.000 1.033 68 S CA 1.281 59.402 58.200 -0.131 0.000 1.011 68 S CB -0.219 62.933 63.200 -0.079 0.000 0.852 68 S HN 0.356 nan 8.310 nan 0.000 0.457 69 A N 1.832 124.413 122.820 -0.397 0.000 1.858 69 A HA -0.144 4.172 4.320 -0.007 0.000 0.216 69 A C 2.108 179.477 177.584 -0.358 0.000 1.190 69 A CA 1.727 53.469 52.037 -0.492 0.000 0.617 69 A CB -1.426 17.008 19.000 -0.944 0.000 0.827 69 A HN 0.755 nan 8.150 nan 0.000 0.443 70 H N -0.450 118.476 119.070 -0.241 0.000 2.390 70 H HA -0.129 4.425 4.556 -0.004 0.000 0.298 70 H C 2.301 177.568 175.328 -0.102 0.000 1.106 70 H CA 1.916 57.876 56.048 -0.147 0.000 1.297 70 H CB -0.160 29.521 29.762 -0.135 0.000 1.375 70 H HN 0.510 nan 8.280 nan 0.000 0.509 71 K N 0.659 121.052 120.400 -0.011 0.000 2.097 71 K HA 0.068 4.384 4.320 -0.007 0.000 0.205 71 K C 2.237 178.815 176.600 -0.037 0.000 1.050 71 K CA 0.864 57.138 56.287 -0.023 0.000 0.938 71 K CB -0.349 32.130 32.500 -0.035 0.000 0.718 71 K HN 0.437 nan 8.250 nan 0.000 0.442 72 A N -0.998 121.778 122.820 -0.073 0.000 2.095 72 A HA 0.246 4.562 4.320 -0.007 0.000 0.212 72 A C 1.316 178.875 177.584 -0.041 0.000 1.162 72 A CA 1.180 53.176 52.037 -0.068 0.000 0.753 72 A CB 0.097 19.027 19.000 -0.116 0.000 0.840 72 A HN 0.475 nan 8.150 nan 0.000 0.468 73 T N -3.253 111.272 114.554 -0.048 0.000 2.868 73 T HA 0.541 4.887 4.350 -0.007 0.000 0.306 73 T C 0.254 174.961 174.700 0.011 0.000 1.224 73 T CA 0.415 62.505 62.100 -0.016 0.000 1.012 73 T CB 1.755 70.607 68.868 -0.026 0.000 1.221 73 T HN 0.212 nan 8.240 nan 0.000 0.499 74 K N 0.737 121.163 120.400 0.044 0.000 2.358 74 K HA 0.281 4.597 4.320 -0.007 0.000 0.200 74 K C 0.878 177.550 176.600 0.119 0.000 1.030 74 K CA 0.442 56.775 56.287 0.076 0.000 1.097 74 K CB -0.024 nan 32.500 nan 0.000 0.862 74 K HN 0.635 nan 8.250 nan 0.000 0.534 75 D N -0.230 120.247 120.400 0.129 0.000 2.339 75 D HA 0.144 4.780 4.640 -0.007 0.000 0.217 75 D C -0.552 175.926 176.300 0.296 0.000 1.050 75 D CA 0.057 54.181 54.000 0.208 0.000 0.856 75 D CB 0.439 41.383 40.800 0.240 0.000 0.922 75 D HN 0.330 nan 8.370 nan 0.000 0.518 76 L N 1.193 122.530 121.223 0.191 0.000 2.325 76 L HA 0.368 4.704 4.340 -0.007 0.000 0.281 76 L C -1.147 175.667 176.870 -0.094 0.000 1.004 76 L CA -1.015 53.880 54.840 0.091 0.000 0.823 76 L CB 1.575 43.624 42.059 -0.017 0.000 1.236 76 L HN -0.231 nan 8.230 nan 0.000 0.415 77 L N 6.423 127.481 121.223 -0.275 0.000 2.361 77 L HA 0.421 4.757 4.340 -0.007 0.000 0.278 77 L C -0.710 175.991 176.870 -0.282 0.000 1.113 77 L CA 0.339 54.807 54.840 -0.620 0.000 0.849 77 L CB 0.253 41.600 42.059 -1.188 0.000 1.155 77 L HN 0.424 nan 8.230 nan 0.000 0.452 78 I N 5.918 126.343 120.570 -0.243 0.000 2.312 78 I HA 0.601 4.767 4.170 -0.007 0.000 0.290 78 I C 0.316 176.451 176.117 0.029 0.000 1.008 78 I CA -0.338 60.903 61.300 -0.098 0.000 1.226 78 I CB 0.304 38.162 38.000 -0.236 0.000 1.371 78 I HN 0.740 nan 8.210 nan 0.000 0.468 79 A N 5.065 127.973 122.820 0.148 0.000 2.479 79 A HA 0.964 5.280 4.320 -0.007 0.000 0.296 79 A C -0.273 177.412 177.584 0.168 0.000 1.121 79 A CA -0.479 51.615 52.037 0.096 0.000 0.743 79 A CB 1.917 20.883 19.000 -0.057 0.000 1.323 79 A HN 0.698 nan 8.150 nan 0.000 0.415 80 T N -1.950 112.628 114.554 0.040 0.000 2.912 80 T HA 0.657 5.003 4.350 -0.007 0.000 0.299 80 T C -1.177 173.405 174.700 -0.195 0.000 1.052 80 T CA -0.622 61.450 62.100 -0.047 0.000 0.996 80 T CB 1.298 70.175 68.868 0.014 0.000 1.070 80 T HN 0.887 nan 8.240 nan 0.000 0.465 81 V N 2.049 121.723 119.914 -0.399 0.000 2.376 81 V HA 0.702 4.818 4.120 -0.007 0.000 0.287 81 V C 0.827 176.669 176.094 -0.420 0.000 1.015 81 V CA -0.731 61.259 62.300 -0.517 0.000 0.834 81 V CB 1.407 32.611 31.823 -1.032 0.000 1.001 81 V HN 1.250 nan 8.190 nan 0.000 0.428 82 G N 3.866 112.474 108.800 -0.320 0.000 2.333 82 G HA2 0.524 4.479 3.960 -0.007 0.000 0.290 82 G HA3 0.524 4.479 3.960 -0.007 0.000 0.290 82 G C -0.678 174.064 174.900 -0.263 0.000 1.150 82 G CA -0.197 44.704 45.100 -0.330 0.000 0.895 82 G HN 0.530 nan 8.290 nan 0.000 0.444 83 V N 3.007 122.757 119.914 -0.273 0.000 2.495 83 V HA 0.472 4.587 4.120 -0.007 0.000 0.298 83 V C 0.163 176.210 176.094 -0.078 0.000 1.031 83 V CA -0.805 61.426 62.300 -0.115 0.000 0.871 83 V CB 1.687 33.517 31.823 0.012 0.000 0.988 83 V HN 0.750 nan 8.190 nan 0.000 0.432 84 K N 2.830 123.217 120.400 -0.021 0.000 2.267 84 K HA 0.626 4.942 4.320 -0.007 0.000 0.246 84 K C -1.038 175.586 176.600 0.040 0.000 0.954 84 K CA -0.605 55.682 56.287 -0.001 0.000 0.824 84 K CB 1.608 34.098 32.500 -0.016 0.000 1.167 84 K HN 0.877 nan 8.250 nan 0.000 0.431 85 D N 1.065 121.493 120.400 0.048 0.000 3.256 85 D HA 0.119 4.755 4.640 -0.007 0.000 0.332 85 D C -0.442 175.882 176.300 0.039 0.000 1.327 85 D CA -0.240 53.787 54.000 0.045 0.000 0.735 85 D CB -0.578 40.255 40.800 0.055 0.000 1.280 85 D HN 0.445 nan 8.370 nan 0.000 0.572 86 Y N -0.062 120.259 120.300 0.036 0.000 2.732 86 Y HA 0.760 5.306 4.550 -0.007 0.000 0.327 86 Y C 1.565 177.481 175.900 0.027 0.000 1.162 86 Y CA -0.486 57.632 58.100 0.031 0.000 1.238 86 Y CB -0.061 38.419 38.460 0.033 0.000 1.443 86 Y HN 0.350 nan 8.280 nan 0.000 0.584 87 G N -0.948 107.866 108.800 0.023 0.000 2.652 87 G HA2 0.005 3.961 3.960 -0.007 0.000 0.318 87 G HA3 0.005 3.961 3.960 -0.007 0.000 0.318 87 G C 0.676 175.587 174.900 0.017 0.000 1.295 87 G CA 1.715 46.827 45.100 0.020 0.000 0.999 87 G HN 2.265 nan 8.290 nan 0.000 0.548 88 E N -0.454 119.755 120.200 0.015 0.000 2.335 88 E HA 0.558 4.904 4.350 -0.007 0.000 0.191 88 E C 1.147 177.754 176.600 0.012 0.000 1.077 88 E CA 0.614 57.022 56.400 0.012 0.000 1.010 88 E CB -0.651 29.055 29.700 0.010 0.000 1.141 88 E HN 1.755 nan 8.360 nan 0.000 0.452 89 L N -0.531 120.701 121.223 0.015 0.000 4.046 89 L HA -0.146 4.190 4.340 -0.007 0.000 0.501 89 L C 0.822 177.698 176.870 0.010 0.000 1.119 89 L CA 0.758 55.608 54.840 0.018 0.000 0.674 89 L CB -2.633 39.440 42.059 0.024 0.000 1.299 89 L HN 0.481 nan 8.230 nan 0.000 0.764 90 E N 1.796 121.995 120.200 -0.002 0.000 2.493 90 E HA 0.233 4.579 4.350 -0.007 0.000 0.255 90 E C 1.290 177.880 176.600 -0.017 0.000 0.999 90 E CA 0.394 56.785 56.400 -0.015 0.000 0.934 90 E CB -0.008 29.672 29.700 -0.033 0.000 0.940 90 E HN 0.628 nan 8.360 nan 0.000 0.473 91 N N 0.276 118.970 118.700 -0.009 0.000 2.909 91 N HA -0.278 4.458 4.740 -0.007 0.000 0.242 91 N C 1.642 177.181 175.510 0.049 0.000 0.975 91 N CA 1.681 54.730 53.050 -0.002 0.000 0.921 91 N CB -2.006 36.451 38.487 -0.050 0.000 1.112 91 N HN 0.969 nan 8.380 nan 0.000 0.581 92 K N 0.640 121.070 120.400 0.049 0.000 2.015 92 K HA 0.023 4.339 4.320 -0.007 0.000 0.216 92 K C 2.378 179.009 176.600 0.051 0.000 1.052 92 K CA 2.908 59.234 56.287 0.065 0.000 0.937 92 K CB -1.309 31.219 32.500 0.047 0.000 0.719 92 K HN 0.525 nan 8.250 nan 0.000 0.446 93 A N 0.771 123.607 122.820 0.027 0.000 1.870 93 A HA -0.131 4.185 4.320 -0.007 0.000 0.219 93 A C 2.442 180.031 177.584 0.009 0.000 1.224 93 A CA 2.349 54.392 52.037 0.010 0.000 0.650 93 A CB -0.866 18.136 19.000 0.003 0.000 0.836 93 A HN 0.798 nan 8.150 nan 0.000 0.454 94 L N -0.029 121.207 121.223 0.021 0.000 2.034 94 L HA -0.192 4.144 4.340 -0.007 0.000 0.217 94 L C 2.497 179.454 176.870 0.145 0.000 1.077 94 L CA 2.663 57.529 54.840 0.044 0.000 0.769 94 L CB -1.271 40.780 42.059 -0.012 0.000 0.890 94 L HN 0.423 nan 8.230 nan 0.000 0.435 95 G N -1.238 107.675 108.800 0.188 0.000 2.545 95 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.217 95 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.217 95 G C 1.249 176.149 174.900 -0.001 0.000 1.218 95 G CA 0.939 46.124 45.100 0.142 0.000 0.787 95 G HN 0.472 nan 8.290 nan 0.000 0.571 96 D N 0.015 120.417 120.400 0.003 0.000 2.220 96 D HA -0.135 4.501 4.640 -0.007 0.000 0.198 96 D C 2.298 178.537 176.300 -0.102 0.000 1.001 96 D CA 0.748 54.725 54.000 -0.039 0.000 0.875 96 D CB -0.313 40.472 40.800 -0.025 0.000 0.921 96 D HN 0.307 nan 8.370 nan 0.000 0.454 97 R N -0.655 119.755 120.500 -0.150 0.000 2.152 97 R HA -0.130 4.206 4.340 -0.007 0.000 0.232 97 R C 0.895 176.839 176.300 -0.594 0.000 1.117 97 R CA 0.944 56.844 56.100 -0.333 0.000 0.981 97 R CB -0.010 30.086 30.300 -0.341 0.000 0.870 97 R HN 0.303 nan 8.270 nan 0.000 0.451 98 Y N -0.574 119.549 120.300 -0.295 0.000 2.636 98 Y HA 0.185 4.731 4.550 -0.007 0.000 0.260 98 Y C 0.897 176.669 175.900 -0.213 0.000 1.177 98 Y CA 0.453 58.289 58.100 -0.439 0.000 1.209 98 Y CB 0.890 38.678 38.460 -1.120 0.000 1.166 98 Y HN 0.018 nan 8.280 nan 0.000 0.531 99 K N -0.018 120.357 120.400 -0.041 0.000 3.129 99 K HA -0.143 4.173 4.320 -0.007 0.000 0.273 99 K C -0.032 176.571 176.600 0.005 0.000 1.123 99 K CA 0.849 57.138 56.287 0.003 0.000 0.800 99 K CB -3.071 nan 32.500 nan 0.000 1.238 99 K HN 0.619 nan 8.250 nan 0.000 0.492 100 V N -1.407 118.490 119.914 -0.028 0.000 2.583 100 V HA 0.633 4.749 4.120 -0.007 0.000 0.287 100 V C 0.171 176.172 176.094 -0.154 0.000 1.051 100 V CA -0.518 61.756 62.300 -0.043 0.000 1.010 100 V CB 1.974 33.798 31.823 0.001 0.000 0.988 100 V HN 0.418 nan 8.190 nan 0.000 0.478 101 D N 4.420 124.671 120.400 -0.247 0.000 2.402 101 D HA 0.123 4.759 4.640 -0.007 0.000 0.235 101 D C 1.204 177.078 176.300 -0.710 0.000 1.226 101 D CA -0.007 53.797 54.000 -0.327 0.000 0.918 101 D CB 0.858 41.516 40.800 -0.237 0.000 1.043 101 D HN 0.796 nan 8.370 nan 0.000 0.506 102 D N 2.607 122.628 120.400 -0.632 0.000 2.158 102 D HA -0.227 4.409 4.640 -0.007 0.000 0.197 102 D C 0.894 176.922 176.300 -0.454 0.000 0.995 102 D CA 1.006 54.604 54.000 -0.671 0.000 0.846 102 D CB -0.407 40.310 40.800 -0.138 0.000 0.941 102 D HN 0.425 nan 8.370 nan 0.000 0.456 103 K N -0.097 120.132 120.400 -0.285 0.000 3.165 103 K HA 0.480 4.795 4.320 -0.007 0.000 0.259 103 K C 0.674 177.174 176.600 -0.167 0.000 1.282 103 K CA 0.404 56.595 56.287 -0.159 0.000 1.259 103 K CB -1.332 nan 32.500 nan 0.000 1.546 103 K HN 0.665 nan 8.250 nan 0.000 0.384 104 N N 0.087 118.648 118.700 -0.231 0.000 3.823 104 N HA 0.180 4.916 4.740 -0.007 0.000 0.111 104 N C -0.470 174.930 175.510 -0.182 0.000 0.846 104 N CA -0.652 52.297 53.050 -0.168 0.000 3.266 104 N CB -1.684 36.707 38.487 -0.160 0.000 1.223 104 N HN 0.213 nan 8.380 nan 0.000 0.813 105 F N 1.411 121.355 119.950 -0.011 0.000 2.440 105 F HA 0.589 5.112 4.527 -0.008 0.000 0.323 105 F C -1.061 174.722 175.800 -0.028 0.000 1.192 105 F CA -1.631 56.362 58.000 -0.010 0.000 1.252 105 F CB 0.412 39.414 39.000 0.004 0.000 1.214 105 F HN 0.223 nan 8.300 nan 0.000 0.578 106 P HA 0.180 nan 4.420 nan 0.000 0.278 106 P C -1.289 176.110 177.300 0.165 0.000 1.238 106 P CA -0.342 62.877 63.100 0.197 0.000 0.794 106 P CB 1.142 32.853 31.700 0.017 0.000 0.955 107 S N 1.778 117.632 115.700 0.257 0.000 2.454 107 S HA 0.535 5.001 4.470 -0.007 0.000 0.306 107 S C 0.147 174.730 174.600 -0.029 0.000 1.100 107 S CA -0.589 57.618 58.200 0.012 0.000 1.087 107 S CB 0.435 63.672 63.200 0.060 0.000 1.019 107 S HN 0.300 nan 8.310 nan 0.000 0.480 108 I N 3.638 124.021 120.570 -0.313 0.000 2.406 108 I HA 0.482 4.648 4.170 -0.007 0.000 0.290 108 I C -1.309 174.633 176.117 -0.291 0.000 0.999 108 I CA -0.496 60.708 61.300 -0.160 0.000 1.124 108 I CB 1.191 39.090 38.000 -0.169 0.000 1.289 108 I HN 0.472 nan 8.210 nan 0.000 0.441 109 F N 6.042 126.115 119.950 0.205 0.000 2.546 109 F HA 0.597 5.120 4.527 -0.008 0.000 0.320 109 F C -0.324 175.625 175.800 0.248 0.000 1.076 109 F CA -0.774 57.325 58.000 0.165 0.000 0.928 109 F CB 1.937 40.894 39.000 -0.073 0.000 1.189 109 F HN 0.243 nan 8.300 nan 0.000 0.465 110 L N 3.042 124.439 121.223 0.290 0.000 2.346 110 L HA 0.719 5.055 4.340 -0.007 0.000 0.276 110 L C -1.738 175.028 176.870 -0.174 0.000 1.006 110 L CA -0.324 54.581 54.840 0.108 0.000 0.817 110 L CB 1.087 43.046 42.059 -0.167 0.000 1.272 110 L HN 0.504 nan 8.230 nan 0.000 0.421 111 F N 2.785 122.891 119.950 0.259 0.000 2.561 111 F HA 0.507 5.032 4.527 -0.003 0.000 0.321 111 F C 0.208 176.135 175.800 0.213 0.000 1.065 111 F CA -0.746 57.394 58.000 0.233 0.000 0.934 111 F CB 1.925 41.028 39.000 0.172 0.000 1.215 111 F HN 0.287 nan 8.300 nan 0.000 0.471 112 K N 1.324 121.952 120.400 0.381 0.000 3.174 112 K HA 0.378 4.694 4.320 -0.007 0.000 0.207 112 K C 0.562 177.222 176.600 0.099 0.000 1.190 112 K CA 0.114 56.530 56.287 0.216 0.000 1.054 112 K CB 0.792 33.423 32.500 0.220 0.000 1.154 112 K HN 0.991 nan 8.250 nan 0.000 0.495 113 G N 1.525 110.397 108.800 0.119 0.000 2.179 113 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.260 113 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.260 113 G C -0.142 174.808 174.900 0.084 0.000 0.977 113 G CA -0.055 45.073 45.100 0.047 0.000 0.641 113 G HN 0.460 nan 8.290 nan 0.000 0.533 114 N N 0.038 118.848 118.700 0.184 0.000 2.491 114 N HA 0.664 5.400 4.740 -0.007 0.000 0.274 114 N C 0.874 176.602 175.510 0.363 0.000 1.023 114 N CA 0.382 53.557 53.050 0.210 0.000 0.902 114 N CB 1.265 39.862 38.487 0.185 0.000 1.267 114 N HN 0.453 nan 8.380 nan 0.000 0.503 115 A N 2.460 125.425 122.820 0.241 0.000 2.167 115 A HA 0.007 4.323 4.320 -0.007 0.000 0.214 115 A C 0.837 178.792 177.584 0.619 0.000 1.151 115 A CA 0.833 53.048 52.037 0.298 0.000 0.735 115 A CB 0.065 19.158 19.000 0.155 0.000 0.802 115 A HN 0.611 nan 8.150 nan 0.000 0.467 116 D N -0.050 120.600 120.400 0.417 0.000 2.340 116 D HA 0.127 4.763 4.640 -0.007 0.000 0.220 116 D C -0.388 176.145 176.300 0.389 0.000 1.039 116 D CA 0.397 54.612 54.000 0.358 0.000 0.866 116 D CB 0.352 41.268 40.800 0.193 0.000 0.913 116 D HN 0.312 nan 8.370 nan 0.000 0.523 117 E N -0.134 120.334 120.200 0.447 0.000 2.241 117 E HA 0.435 4.781 4.350 -0.007 0.000 0.263 117 E C -0.988 175.795 176.600 0.304 0.000 0.882 117 E CA -0.976 55.586 56.400 0.270 0.000 0.769 117 E CB 1.439 31.237 29.700 0.163 0.000 1.185 117 E HN 0.328 nan 8.360 nan 0.000 0.415 118 Y N -0.935 119.437 120.300 0.119 0.000 2.609 118 Y HA 0.853 5.399 4.550 -0.007 0.000 0.342 118 Y C -0.909 174.997 175.900 0.009 0.000 1.058 118 Y CA -1.502 56.522 58.100 -0.126 0.000 1.055 118 Y CB 1.243 39.498 38.460 -0.342 0.000 1.292 118 Y HN 0.459 nan 8.280 nan 0.000 0.476 119 V N 2.244 122.235 119.914 0.129 0.000 2.555 119 V HA 0.475 4.591 4.120 -0.007 0.000 0.302 119 V C -1.156 175.171 176.094 0.389 0.000 1.038 119 V CA -0.502 61.902 62.300 0.173 0.000 0.887 119 V CB 1.758 33.640 31.823 0.100 0.000 0.991 119 V HN 0.966 nan 8.190 nan 0.000 0.434 120 Q N 3.920 123.880 119.800 0.267 0.000 2.316 120 Q HA 0.508 4.844 4.340 -0.007 0.000 0.264 120 Q C -0.883 175.007 176.000 -0.183 0.000 0.987 120 Q CA -0.875 54.917 55.803 -0.018 0.000 0.852 120 Q CB 1.843 30.516 28.738 -0.108 0.000 1.287 120 Q HN 0.812 nan 8.270 nan 0.000 0.448 121 L N 6.674 127.516 121.223 -0.634 0.000 2.534 121 L HA 0.248 4.584 4.340 -0.007 0.000 0.271 121 L C -2.305 174.257 176.870 -0.514 0.000 1.178 121 L CA -0.769 53.515 54.840 -0.927 0.000 0.907 121 L CB 0.266 41.631 42.059 -1.156 0.000 1.164 121 L HN 0.551 nan 8.230 nan 0.000 0.482 122 P HA 0.053 nan 4.420 nan 0.000 0.267 122 P C 0.381 177.414 177.300 -0.444 0.000 1.200 122 P CA 0.160 63.025 63.100 -0.391 0.000 0.772 122 P CB 0.576 31.960 31.700 -0.526 0.000 0.855 123 S N 1.010 116.544 115.700 -0.276 0.000 2.481 123 S HA -0.185 4.280 4.470 -0.007 0.000 0.231 123 S C 1.516 176.028 174.600 -0.145 0.000 0.996 123 S CA 0.766 58.846 58.200 -0.200 0.000 0.942 123 S CB -1.163 61.965 63.200 -0.120 0.000 0.768 123 S HN 0.667 nan 8.310 nan 0.000 0.520 124 H N 0.489 119.508 119.070 -0.084 0.000 2.555 124 H HA 0.255 4.806 4.556 -0.009 0.000 0.269 124 H C 0.021 175.309 175.328 -0.066 0.000 0.988 124 H CA 0.154 56.164 56.048 -0.064 0.000 1.178 124 H CB -0.557 29.175 29.762 -0.050 0.000 1.373 124 H HN 0.265 nan 8.280 nan 0.000 0.588 125 V N 3.250 122.932 119.914 -0.386 0.000 2.470 125 V HA -0.034 4.082 4.120 -0.007 0.000 0.276 125 V C 0.519 176.530 176.094 -0.137 0.000 1.040 125 V CA -0.380 61.781 62.300 -0.232 0.000 1.008 125 V CB 1.136 32.763 31.823 -0.328 0.000 0.990 125 V HN 0.297 nan 8.190 nan 0.000 0.477 126 D N 3.032 123.393 120.400 -0.065 0.000 2.472 126 D HA 0.056 4.691 4.640 -0.007 0.000 0.237 126 D C -0.094 176.164 176.300 -0.070 0.000 1.141 126 D CA 0.153 54.123 54.000 -0.051 0.000 0.875 126 D CB 1.629 42.418 40.800 -0.019 0.000 1.192 126 D HN 0.329 nan 8.370 nan 0.000 0.450 127 V N 3.790 123.672 119.914 -0.053 0.000 2.267 127 V HA 0.179 4.295 4.120 -0.007 0.000 0.254 127 V C 0.611 176.700 176.094 -0.009 0.000 1.144 127 V CA -0.257 62.017 62.300 -0.043 0.000 0.992 127 V CB 0.064 31.873 31.823 -0.023 0.000 1.199 127 V HN 0.562 nan 8.190 nan 0.000 0.493 128 T N 0.347 114.885 114.554 -0.026 0.000 2.907 128 T HA 0.541 4.887 4.350 -0.007 0.000 0.292 128 T C 0.996 175.681 174.700 -0.024 0.000 1.043 128 T CA -0.714 61.381 62.100 -0.009 0.000 1.003 128 T CB 2.095 70.957 68.868 -0.010 0.000 1.084 128 T HN 0.153 nan 8.240 nan 0.000 0.483 129 L N 0.385 121.612 121.223 0.007 0.000 2.030 129 L HA -0.271 4.065 4.340 -0.007 0.000 0.222 129 L C 1.958 178.824 176.870 -0.007 0.000 1.082 129 L CA 2.312 57.165 54.840 0.023 0.000 0.785 129 L CB -0.398 41.685 42.059 0.041 0.000 0.895 129 L HN 0.810 nan 8.230 nan 0.000 0.439 130 D N -0.950 119.447 120.400 -0.005 0.000 2.149 130 D HA -0.128 4.508 4.640 -0.007 0.000 0.201 130 D C 1.922 178.211 176.300 -0.017 0.000 0.972 130 D CA 0.713 54.712 54.000 -0.002 0.000 0.835 130 D CB -0.041 40.765 40.800 0.010 0.000 0.966 130 D HN 0.293 nan 8.370 nan 0.000 0.476 131 N N 0.197 118.875 118.700 -0.037 0.000 2.309 131 N HA -0.092 4.644 4.740 -0.007 0.000 0.182 131 N C 1.557 177.014 175.510 -0.089 0.000 1.018 131 N CA 0.311 53.331 53.050 -0.049 0.000 0.876 131 N CB -0.058 38.390 38.487 -0.066 0.000 0.972 131 N HN 0.152 nan 8.380 nan 0.000 0.434 132 L N 1.908 123.012 121.223 -0.198 0.000 2.005 132 L HA -0.079 4.257 4.340 -0.007 0.000 0.207 132 L C 2.060 178.727 176.870 -0.337 0.000 1.072 132 L CA 1.511 56.073 54.840 -0.464 0.000 0.744 132 L CB -1.061 40.412 42.059 -0.977 0.000 0.895 132 L HN 0.136 nan 8.230 nan 0.000 0.433 133 K N -0.366 119.948 120.400 -0.143 0.000 2.059 133 K HA -0.220 4.096 4.320 -0.007 0.000 0.212 133 K C 2.041 178.671 176.600 0.050 0.000 1.050 133 K CA 1.744 58.060 56.287 0.049 0.000 0.927 133 K CB -0.336 32.189 32.500 0.043 0.000 0.714 133 K HN 0.313 nan 8.250 nan 0.000 0.447 134 A N 1.236 124.085 122.820 0.047 0.000 1.940 134 A HA -0.193 4.123 4.320 -0.007 0.000 0.219 134 A C 1.988 179.637 177.584 0.107 0.000 1.176 134 A CA 1.243 53.324 52.037 0.073 0.000 0.631 134 A CB -0.683 18.353 19.000 0.061 0.000 0.814 134 A HN 0.355 nan 8.150 nan 0.000 0.446 135 F N 0.918 120.828 119.950 -0.066 0.000 2.095 135 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 135 F C 2.284 178.069 175.800 -0.025 0.000 1.104 135 F CA 1.882 59.844 58.000 -0.063 0.000 1.232 135 F CB -0.683 38.249 39.000 -0.113 0.000 0.987 135 F HN 0.037 nan 8.300 nan 0.000 0.475 136 V N 0.487 120.318 119.914 -0.137 0.000 2.261 136 V HA -0.327 3.789 4.120 -0.007 0.000 0.246 136 V C 2.631 178.658 176.094 -0.111 0.000 1.047 136 V CA 2.254 64.457 62.300 -0.161 0.000 1.015 136 V CB -1.300 30.534 31.823 0.019 0.000 0.642 136 V HN 0.549 nan 8.190 nan 0.000 0.446 137 S N 1.228 116.926 115.700 -0.003 0.000 2.382 137 S HA -0.143 4.323 4.470 -0.007 0.000 0.228 137 S C 2.046 176.642 174.600 -0.007 0.000 1.027 137 S CA 1.282 59.507 58.200 0.041 0.000 0.991 137 S CB -0.625 62.666 63.200 0.152 0.000 0.823 137 S HN 0.604 nan 8.310 nan 0.000 0.469 138 A N 1.904 124.714 122.820 -0.017 0.000 2.119 138 A HA 0.096 4.412 4.320 -0.007 0.000 0.217 138 A C 1.854 179.405 177.584 -0.055 0.000 1.153 138 A CA 0.967 52.995 52.037 -0.015 0.000 0.692 138 A CB -0.277 18.736 19.000 0.021 0.000 0.799 138 A HN 0.565 nan 8.150 nan 0.000 0.458 139 N N -0.824 117.801 118.700 -0.125 0.000 2.159 139 N HA 0.061 4.797 4.740 -0.007 0.000 0.217 139 N C -0.137 175.285 175.510 -0.147 0.000 1.223 139 N CA 0.974 53.936 53.050 -0.147 0.000 0.896 139 N CB 1.125 39.456 38.487 -0.261 0.000 1.064 139 N HN 0.607 nan 8.380 nan 0.000 0.518 140 T N -3.002 111.441 114.554 -0.184 0.000 2.816 140 T HA 0.408 4.754 4.350 -0.007 0.000 0.299 140 T C -2.599 171.976 174.700 -0.209 0.000 1.230 140 T CA -1.239 60.682 62.100 -0.298 0.000 1.007 140 T CB 2.263 70.713 68.868 -0.697 0.000 1.289 140 T HN -0.334 nan 8.240 nan 0.000 0.508 141 P HA 0.231 nan 4.420 nan 0.000 0.234 141 P C 0.147 177.394 177.300 -0.088 0.000 1.167 141 P CA 0.282 63.324 63.100 -0.096 0.000 0.763 141 P CB 0.003 31.703 31.700 -0.002 0.000 0.835 142 L N -1.231 119.891 121.223 -0.168 0.000 2.439 142 L HA 0.360 4.696 4.340 -0.007 0.000 0.259 142 L C -0.185 176.724 176.870 0.066 0.000 1.129 142 L CA -0.813 53.979 54.840 -0.079 0.000 0.803 142 L CB 0.440 42.388 42.059 -0.185 0.000 1.161 142 L HN -0.062 nan 8.230 nan 0.000 0.462 143 Y N 1.536 121.800 120.300 -0.059 0.000 2.399 143 Y HA 0.485 5.033 4.550 -0.004 0.000 0.327 143 Y C -1.103 174.792 175.900 -0.009 0.000 1.111 143 Y CA -0.749 57.334 58.100 -0.028 0.000 1.047 143 Y CB 1.298 39.747 38.460 -0.018 0.000 1.259 143 Y HN 0.322 nan 8.280 nan 0.000 0.434 144 I N 7.404 127.677 120.570 -0.495 0.000 2.428 144 I HA 0.673 4.839 4.170 -0.007 0.000 0.279 144 I C 0.250 175.937 176.117 -0.716 0.000 1.040 144 I CA -0.154 60.889 61.300 -0.429 0.000 1.171 144 I CB 0.705 38.619 38.000 -0.143 0.000 1.312 144 I HN 0.837 nan 8.210 nan 0.000 0.470 145 G N 5.527 113.822 108.800 -0.841 0.000 2.894 145 G HA2 0.397 4.353 3.960 -0.007 0.000 0.164 145 G HA3 0.397 4.353 3.960 -0.007 0.000 0.164 145 G C -0.808 173.955 174.900 -0.228 0.000 1.180 145 G CA -0.818 43.933 45.100 -0.583 0.000 0.997 145 G HN 0.340 nan 8.290 nan 0.000 0.572 146 R N 1.327 121.809 120.500 -0.030 0.000 2.347 146 R HA 0.228 4.564 4.340 -0.007 0.000 0.304 146 R C -0.816 175.533 176.300 0.081 0.000 1.072 146 R CA -0.495 55.633 56.100 0.046 0.000 0.980 146 R CB 0.870 31.220 30.300 0.083 0.000 0.986 146 R HN 0.448 nan 8.270 nan 0.000 0.448 147 D N 1.254 121.678 120.400 0.040 0.000 2.703 147 D HA -0.085 4.551 4.640 -0.007 0.000 0.225 147 D C 1.367 177.712 176.300 0.075 0.000 1.119 147 D CA 2.276 56.304 54.000 0.047 0.000 0.845 147 D CB 0.525 41.341 40.800 0.025 0.000 1.182 147 D HN 0.755 nan 8.370 nan 0.000 0.493 148 G N 2.199 111.048 108.800 0.083 0.000 2.299 148 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.237 148 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.237 148 G C 0.818 175.813 174.900 0.159 0.000 1.027 148 G CA 0.259 45.413 45.100 0.089 0.000 0.619 148 G HN 0.744 nan 8.290 nan 0.000 0.513 149 C N 0.958 120.389 119.300 0.217 0.000 2.727 149 C HA 0.595 5.051 4.460 -0.007 0.000 0.401 149 C C 0.780 175.893 174.990 0.205 0.000 1.294 149 C CA 0.421 59.623 59.018 0.306 0.000 2.134 149 C CB -0.274 27.682 27.740 0.359 0.000 2.724 149 C HN 0.439 nan 8.230 nan 0.000 0.677 150 I N 2.040 122.644 120.570 0.057 0.000 2.563 150 I HA 0.185 4.351 4.170 -0.007 0.000 0.285 150 I C 0.854 176.827 176.117 -0.240 0.000 1.123 150 I CA -0.292 60.899 61.300 -0.182 0.000 1.059 150 I CB 1.108 38.773 38.000 -0.558 0.000 1.229 150 I HN 0.730 nan 8.210 nan 0.000 0.442 151 K N 2.400 122.625 120.400 -0.291 0.000 2.044 151 K HA -0.180 4.136 4.320 -0.007 0.000 0.210 151 K C 1.590 178.088 176.600 -0.170 0.000 1.049 151 K CA 2.154 58.223 56.287 -0.364 0.000 0.927 151 K CB 0.277 32.605 32.500 -0.286 0.000 0.713 151 K HN 0.565 nan 8.250 nan 0.000 0.443 152 E N -0.332 119.828 120.200 -0.066 0.000 2.204 152 E HA -0.132 4.214 4.350 -0.007 0.000 0.194 152 E C 1.733 178.364 176.600 0.050 0.000 0.989 152 E CA 1.013 57.418 56.400 0.007 0.000 0.824 152 E CB -0.294 29.444 29.700 0.064 0.000 0.756 152 E HN 0.355 nan 8.360 nan 0.000 0.477 153 F N 1.574 121.338 119.950 -0.310 0.000 2.118 153 F HA 0.039 4.556 4.527 -0.017 0.000 0.293 153 F C 2.120 177.739 175.800 -0.302 0.000 1.102 153 F CA 0.889 58.633 58.000 -0.426 0.000 1.247 153 F CB -0.851 37.575 39.000 -0.957 0.000 1.017 153 F HN 0.102 nan 8.300 nan 0.000 0.475 154 N N 0.750 119.414 118.700 -0.060 0.000 2.094 154 N HA -0.218 4.518 4.740 -0.007 0.000 0.191 154 N C 2.031 177.490 175.510 -0.085 0.000 1.023 154 N CA 1.877 54.883 53.050 -0.073 0.000 0.857 154 N CB -1.097 37.316 38.487 -0.123 0.000 1.013 154 N HN 0.466 nan 8.380 nan 0.000 0.426 155 E N 0.997 121.143 120.200 -0.090 0.000 2.058 155 E HA -0.064 4.282 4.350 -0.007 0.000 0.194 155 E C 2.253 178.821 176.600 -0.054 0.000 0.997 155 E CA 1.834 58.193 56.400 -0.067 0.000 0.801 155 E CB -1.303 28.360 29.700 -0.061 0.000 0.746 155 E HN 0.396 nan 8.360 nan 0.000 0.450 156 V N -0.250 119.621 119.914 -0.072 0.000 3.217 156 V HA 0.308 4.424 4.120 -0.007 0.000 0.264 156 V C 2.369 178.452 176.094 -0.018 0.000 1.135 156 V CA 1.535 63.800 62.300 -0.057 0.000 1.142 156 V CB -0.142 nan 31.823 nan 0.000 0.754 156 V HN 0.436 nan 8.190 nan 0.000 0.484 157 L N 0.162 121.357 121.223 -0.047 0.000 2.616 157 L HA 0.237 4.573 4.340 -0.007 0.000 0.229 157 L C 1.578 178.441 176.870 -0.013 0.000 1.110 157 L CA 0.414 55.223 54.840 -0.052 0.000 0.884 157 L CB -0.386 41.531 42.059 -0.238 0.000 1.115 157 L HN 0.414 nan 8.230 nan 0.000 0.481 158 K N 0.977 121.375 120.400 -0.002 0.000 2.484 158 K HA -0.047 4.269 4.320 -0.007 0.000 0.280 158 K C 0.719 177.358 176.600 0.066 0.000 1.013 158 K CA 0.397 56.696 56.287 0.021 0.000 1.029 158 K CB -0.714 31.793 32.500 0.011 0.000 0.902 158 K HN 0.498 nan 8.250 nan 0.000 0.481 159 N N 0.611 119.358 118.700 0.079 0.000 2.708 159 N HA -0.263 4.473 4.740 -0.007 0.000 0.251 159 N C 0.613 176.216 175.510 0.155 0.000 1.017 159 N CA 1.015 54.124 53.050 0.099 0.000 0.742 159 N CB -0.885 37.630 38.487 0.046 0.000 0.943 159 N HN 0.840 nan 8.380 nan 0.000 0.539 160 Y N 0.433 120.794 120.300 0.101 0.000 2.151 160 Y HA -0.247 4.297 4.550 -0.010 0.000 0.284 160 Y C 2.254 178.279 175.900 0.207 0.000 1.166 160 Y CA 2.259 60.463 58.100 0.173 0.000 1.163 160 Y CB -0.229 38.402 38.460 0.285 0.000 0.974 160 Y HN 0.362 nan 8.280 nan 0.000 0.511 161 A N 0.043 123.035 122.820 0.288 0.000 2.076 161 A HA -0.197 4.119 4.320 -0.007 0.000 0.220 161 A C 1.670 179.279 177.584 0.041 0.000 1.160 161 A CA 1.909 54.085 52.037 0.231 0.000 0.653 161 A CB -0.460 18.782 19.000 0.403 0.000 0.801 161 A HN 0.615 nan 8.150 nan 0.000 0.455 162 N N -0.675 118.023 118.700 -0.004 0.000 2.184 162 N HA 0.186 4.922 4.740 -0.007 0.000 0.206 162 N C 0.439 175.914 175.510 -0.059 0.000 1.151 162 N CA 0.055 53.084 53.050 -0.034 0.000 0.878 162 N CB 0.332 38.804 38.487 -0.025 0.000 1.014 162 N HN 0.749 nan 8.380 nan 0.000 0.512 163 I N -0.487 120.023 120.570 -0.100 0.000 2.713 163 I HA 0.491 4.657 4.170 -0.007 0.000 0.300 163 I C -2.320 173.740 176.117 -0.096 0.000 1.009 163 I CA -1.754 59.492 61.300 -0.090 0.000 1.305 163 I CB 0.620 38.572 38.000 -0.079 0.000 1.430 163 I HN -0.279 nan 8.210 nan 0.000 0.546 164 P HA 0.102 nan 4.420 nan 0.000 0.269 164 P C -0.197 177.079 177.300 -0.040 0.000 1.215 164 P CA 0.074 63.146 63.100 -0.046 0.000 0.780 164 P CB 0.486 32.172 31.700 -0.023 0.000 0.898 165 D N 1.646 122.024 120.400 -0.038 0.000 2.191 165 D HA -0.260 4.376 4.640 -0.007 0.000 0.190 165 D C 1.887 178.276 176.300 0.148 0.000 1.007 165 D CA 2.422 56.440 54.000 0.029 0.000 0.865 165 D CB -0.515 40.276 40.800 -0.015 0.000 0.929 165 D HN 0.417 nan 8.370 nan 0.000 0.447 166 A N -0.008 122.853 122.820 0.068 0.000 1.929 166 A HA -0.033 4.283 4.320 -0.007 0.000 0.216 166 A C 2.244 179.852 177.584 0.039 0.000 1.176 166 A CA 2.305 54.374 52.037 0.054 0.000 0.628 166 A CB -0.923 18.095 19.000 0.029 0.000 0.816 166 A HN 0.324 nan 8.150 nan 0.000 0.444 167 E N -0.241 119.974 120.200 0.025 0.000 2.072 167 E HA -0.226 4.120 4.350 -0.007 0.000 0.191 167 E C 1.950 178.574 176.600 0.039 0.000 0.985 167 E CA 1.384 57.796 56.400 0.020 0.000 0.801 167 E CB -0.812 28.890 29.700 0.003 0.000 0.750 167 E HN 0.822 nan 8.360 nan 0.000 0.452 168 Q N -0.652 119.167 119.800 0.032 0.000 2.135 168 Q HA -0.030 4.306 4.340 -0.007 0.000 0.204 168 Q C 2.455 178.542 176.000 0.146 0.000 0.981 168 Q CA 1.447 57.286 55.803 0.061 0.000 0.856 168 Q CB -0.165 28.564 28.738 -0.015 0.000 0.902 168 Q HN 0.541 nan 8.270 nan 0.000 0.425 169 L N 0.078 121.325 121.223 0.039 0.000 2.131 169 L HA -0.133 4.203 4.340 -0.007 0.000 0.206 169 L C 2.818 179.677 176.870 -0.019 0.000 1.087 169 L CA 1.238 56.038 54.840 -0.067 0.000 0.767 169 L CB -0.475 41.534 42.059 -0.083 0.000 0.917 169 L HN 0.144 nan 8.230 nan 0.000 0.441 170 K N 0.501 120.906 120.400 0.008 0.000 2.097 170 K HA -0.101 4.215 4.320 -0.007 0.000 0.206 170 K C 1.787 178.389 176.600 0.004 0.000 1.049 170 K CA 1.388 57.677 56.287 0.003 0.000 0.933 170 K CB -1.023 31.481 32.500 0.006 0.000 0.717 170 K HN 0.291 nan 8.250 nan 0.000 0.442 171 L N -0.227 121.021 121.223 0.042 0.000 2.093 171 L HA -0.055 4.281 4.340 -0.007 0.000 0.208 171 L C 2.677 179.540 176.870 -0.011 0.000 1.085 171 L CA 1.051 55.913 54.840 0.037 0.000 0.755 171 L CB -0.487 41.669 42.059 0.161 0.000 0.904 171 L HN 0.305 nan 8.230 nan 0.000 0.435 172 I N 0.156 120.741 120.570 0.024 0.000 2.099 172 I HA -0.325 3.841 4.170 -0.007 0.000 0.239 172 I C 2.455 178.540 176.117 -0.052 0.000 1.066 172 I CA 1.504 62.789 61.300 -0.024 0.000 1.324 172 I CB -0.367 37.613 38.000 -0.033 0.000 1.037 172 I HN 0.282 nan 8.210 nan 0.000 0.401 173 E N 1.065 121.239 120.200 -0.043 0.000 2.068 173 E HA -0.351 3.995 4.350 -0.007 0.000 0.207 173 E C 2.490 179.057 176.600 -0.055 0.000 1.032 173 E CA 2.356 58.732 56.400 -0.041 0.000 0.839 173 E CB -0.491 29.190 29.700 -0.031 0.000 0.758 173 E HN 0.549 nan 8.360 nan 0.000 0.457 174 K N 1.458 121.817 120.400 -0.069 0.000 2.020 174 K HA -0.150 4.166 4.320 -0.007 0.000 0.212 174 K C 2.046 178.550 176.600 -0.159 0.000 1.050 174 K CA 1.958 58.187 56.287 -0.097 0.000 0.929 174 K CB -1.332 31.109 32.500 -0.099 0.000 0.714 174 K HN 0.118 nan 8.250 nan 0.000 0.443 175 L N 0.229 121.304 121.223 -0.246 0.000 2.313 175 L HA -0.107 4.229 4.340 -0.007 0.000 0.214 175 L C 3.449 180.214 176.870 -0.174 0.000 1.119 175 L CA 1.214 55.788 54.840 -0.443 0.000 0.809 175 L CB -0.768 40.821 42.059 -0.783 0.000 0.933 175 L HN 0.699 nan 8.230 nan 0.000 0.449 176 Q N 0.513 120.261 119.800 -0.087 0.000 2.016 176 Q HA -0.158 4.178 4.340 -0.007 0.000 0.200 176 Q C 2.480 178.480 176.000 -0.001 0.000 0.978 176 Q CA 1.768 57.562 55.803 -0.015 0.000 0.833 176 Q CB -1.031 27.696 28.738 -0.019 0.000 0.895 176 Q HN 0.544 nan 8.270 nan 0.000 0.427 177 A N 1.254 124.060 122.820 -0.022 0.000 1.915 177 A HA -0.316 4.000 4.320 -0.007 0.000 0.220 177 A C 2.306 179.902 177.584 0.021 0.000 1.198 177 A CA 2.231 54.264 52.037 -0.007 0.000 0.647 177 A CB -0.462 18.526 19.000 -0.019 0.000 0.825 177 A HN 0.628 nan 8.150 nan 0.000 0.456 178 K N -1.264 119.155 120.400 0.032 0.000 2.155 178 K HA -0.094 4.222 4.320 -0.007 0.000 0.203 178 K C 2.382 179.085 176.600 0.172 0.000 1.052 178 K CA 1.033 57.391 56.287 0.117 0.000 0.948 178 K CB -0.116 32.499 32.500 0.193 0.000 0.728 178 K HN 0.647 nan 8.250 nan 0.000 0.448 179 Q N 1.150 121.068 119.800 0.197 0.000 2.084 179 Q HA -0.217 4.119 4.340 -0.007 0.000 0.202 179 Q C 1.490 177.534 176.000 0.073 0.000 0.978 179 Q CA 1.598 57.498 55.803 0.161 0.000 0.844 179 Q CB 0.156 28.991 28.738 0.162 0.000 0.898 179 Q HN 0.255 nan 8.270 nan 0.000 0.426 180 E N -0.118 120.114 120.200 0.054 0.000 2.118 180 E HA -0.216 4.130 4.350 -0.007 0.000 0.195 180 E C 1.957 178.572 176.600 0.025 0.000 0.992 180 E CA 1.902 58.320 56.400 0.031 0.000 0.804 180 E CB -0.077 29.636 29.700 0.021 0.000 0.741 180 E HN 0.478 nan 8.360 nan 0.000 0.458 181 Q N 0.257 120.075 119.800 0.029 0.000 2.360 181 Q HA 0.214 4.550 4.340 -0.007 0.000 0.202 181 Q C 0.739 176.749 176.000 0.017 0.000 0.915 181 Q CA 0.099 55.915 55.803 0.021 0.000 0.943 181 Q CB -0.518 28.233 28.738 0.021 0.000 1.064 181 Q HN 0.224 nan 8.270 nan 0.000 0.511 182 L N 1.497 122.729 121.223 0.015 0.000 2.462 182 L HA 0.078 4.414 4.340 -0.007 0.000 0.272 182 L C 1.182 178.048 176.870 -0.006 0.000 1.166 182 L CA 0.013 54.851 54.840 -0.004 0.000 0.880 182 L CB 1.306 43.351 42.059 -0.024 0.000 1.142 182 L HN 0.331 nan 8.230 nan 0.000 0.473 183 T N -0.016 114.533 114.554 -0.009 0.000 2.939 183 T HA -0.070 4.276 4.350 -0.007 0.000 0.254 183 T C 0.346 175.041 174.700 -0.008 0.000 1.041 183 T CA 0.245 62.341 62.100 -0.006 0.000 1.142 183 T CB -0.132 68.734 68.868 -0.002 0.000 0.874 183 T HN 0.656 nan 8.240 nan 0.000 0.452 184 D N 2.212 122.605 120.400 -0.012 0.000 2.312 184 D HA 0.166 4.802 4.640 -0.007 0.000 0.252 184 D C -1.707 174.586 176.300 -0.012 0.000 1.150 184 D CA -2.008 51.986 54.000 -0.010 0.000 0.870 184 D CB 1.262 42.057 40.800 -0.008 0.000 1.153 184 D HN -0.149 nan 8.370 nan 0.000 0.457 185 P HA -0.298 nan 4.420 nan 0.000 0.216 185 P C 1.003 178.298 177.300 -0.009 0.000 1.151 185 P CA 1.605 64.700 63.100 -0.007 0.000 0.953 185 P CB 0.071 31.768 31.700 -0.005 0.000 0.789 186 E N -1.039 119.156 120.200 -0.007 0.000 2.082 186 E HA -0.359 3.987 4.350 -0.007 0.000 0.215 186 E C 2.209 178.801 176.600 -0.014 0.000 1.048 186 E CA 2.064 58.460 56.400 -0.006 0.000 0.869 186 E CB -0.468 29.231 29.700 -0.002 0.000 0.773 186 E HN 0.098 nan 8.360 nan 0.000 0.466 187 Q N 0.284 120.071 119.800 -0.023 0.000 2.112 187 Q HA -0.249 4.087 4.340 -0.007 0.000 0.206 187 Q C 2.060 178.022 176.000 -0.063 0.000 0.987 187 Q CA 2.139 57.913 55.803 -0.049 0.000 0.858 187 Q CB -0.056 28.648 28.738 -0.056 0.000 0.905 187 Q HN 0.340 nan 8.270 nan 0.000 0.420 188 Q N -1.251 118.526 119.800 -0.038 0.000 2.077 188 Q HA -0.264 4.072 4.340 -0.007 0.000 0.206 188 Q C 2.346 178.335 176.000 -0.018 0.000 0.989 188 Q CA 2.048 57.836 55.803 -0.025 0.000 0.853 188 Q CB -0.132 28.599 28.738 -0.011 0.000 0.907 188 Q HN 0.311 nan 8.270 nan 0.000 0.418 189 Q N 0.120 119.911 119.800 -0.015 0.000 2.079 189 Q HA -0.115 4.221 4.340 -0.007 0.000 0.200 189 Q C 1.879 177.872 176.000 -0.010 0.000 0.974 189 Q CA 1.263 57.059 55.803 -0.012 0.000 0.840 189 Q CB -0.535 28.197 28.738 -0.010 0.000 0.898 189 Q HN 0.558 nan 8.270 nan 0.000 0.430 190 N N 0.902 119.600 118.700 -0.003 0.000 2.132 190 N HA -0.175 4.561 4.740 -0.007 0.000 0.191 190 N C 1.624 177.204 175.510 0.116 0.000 1.015 190 N CA 1.763 54.834 53.050 0.035 0.000 0.864 190 N CB -0.541 37.974 38.487 0.046 0.000 1.006 190 N HN 0.490 nan 8.380 nan 0.000 0.430 191 A N 1.001 123.842 122.820 0.034 0.000 1.975 191 A HA 0.025 4.341 4.320 -0.007 0.000 0.215 191 A C 2.232 179.920 177.584 0.174 0.000 1.170 191 A CA 0.579 52.660 52.037 0.074 0.000 0.656 191 A CB -0.175 18.770 19.000 -0.091 0.000 0.821 191 A HN 0.202 nan 8.150 nan 0.000 0.449 192 R N -0.110 120.425 120.500 0.058 0.000 2.081 192 R HA -0.054 4.282 4.340 -0.007 0.000 0.235 192 R C 2.441 178.699 176.300 -0.070 0.000 1.131 192 R CA 1.204 57.309 56.100 0.009 0.000 0.960 192 R CB -0.460 29.830 30.300 -0.017 0.000 0.856 192 R HN 0.481 nan 8.270 nan 0.000 0.436 193 A N 0.613 123.349 122.820 -0.140 0.000 1.877 193 A HA -0.195 4.121 4.320 -0.007 0.000 0.216 193 A C 1.842 179.067 177.584 -0.598 0.000 1.186 193 A CA 1.194 52.950 52.037 -0.468 0.000 0.620 193 A CB -0.817 17.927 19.000 -0.426 0.000 0.822 193 A HN 0.297 nan 8.150 nan 0.000 0.443 194 Y N -0.186 120.022 120.300 -0.153 0.000 2.040 194 Y HA -0.262 4.285 4.550 -0.004 0.000 0.275 194 Y C 2.430 178.346 175.900 0.027 0.000 1.171 194 Y CA 1.750 59.928 58.100 0.130 0.000 1.123 194 Y CB -0.272 38.438 38.460 0.416 0.000 0.963 194 Y HN 0.158 nan 8.280 nan 0.000 0.493 195 L N -0.372 120.965 121.223 0.190 0.000 2.046 195 L HA -0.227 4.109 4.340 -0.007 0.000 0.208 195 L C 2.317 179.146 176.870 -0.068 0.000 1.077 195 L CA 1.720 56.592 54.840 0.053 0.000 0.747 195 L CB -1.347 40.744 42.059 0.054 0.000 0.896 195 L HN 0.365 nan 8.230 nan 0.000 0.432 196 I N -1.325 119.155 120.570 -0.150 0.000 2.194 196 I HA -0.395 3.771 4.170 -0.007 0.000 0.246 196 I C 2.473 178.486 176.117 -0.172 0.000 1.093 196 I CA 1.649 62.846 61.300 -0.172 0.000 1.355 196 I CB -0.333 37.545 38.000 -0.203 0.000 1.046 196 I HN 0.220 nan 8.210 nan 0.000 0.413 197 Y N -0.672 119.477 120.300 -0.252 0.000 2.263 197 Y HA -0.161 4.383 4.550 -0.009 0.000 0.292 197 Y C 2.663 178.190 175.900 -0.621 0.000 1.130 197 Y CA 0.272 58.072 58.100 -0.500 0.000 1.179 197 Y CB -0.183 37.835 38.460 -0.738 0.000 0.998 197 Y HN 0.096 nan 8.280 nan 0.000 0.532 198 M N -0.187 119.228 119.600 -0.307 0.000 2.159 198 M HA -0.210 4.266 4.480 -0.007 0.000 0.263 198 M C 2.077 178.424 176.300 0.077 0.000 1.063 198 M CA 1.770 56.925 55.300 -0.241 0.000 1.110 198 M CB -0.190 32.281 32.600 -0.215 0.000 1.374 198 M HN 0.153 nan 8.290 nan 0.000 0.411 199 R N -0.398 120.083 120.500 -0.032 0.000 2.090 199 R HA -0.045 4.290 4.340 -0.007 0.000 0.228 199 R C 2.191 178.462 176.300 -0.049 0.000 1.110 199 R CA 0.704 56.796 56.100 -0.013 0.000 0.973 199 R CB -0.083 30.181 30.300 -0.060 0.000 0.869 199 R HN 0.135 nan 8.270 nan 0.000 0.440 200 K N 0.834 121.077 120.400 -0.262 0.000 2.103 200 K HA -0.022 4.294 4.320 -0.007 0.000 0.204 200 K C 2.000 178.425 176.600 -0.291 0.000 1.052 200 K CA 1.130 57.122 56.287 -0.491 0.000 0.945 200 K CB -0.106 31.592 32.500 -1.337 0.000 0.722 200 K HN 0.204 nan 8.250 nan 0.000 0.443 201 I N -0.174 120.315 120.570 -0.135 0.000 2.353 201 I HA -0.259 3.907 4.170 -0.007 0.000 0.248 201 I C 2.456 178.659 176.117 0.143 0.000 1.119 201 I CA 1.036 62.394 61.300 0.096 0.000 1.417 201 I CB -0.259 37.903 38.000 0.271 0.000 1.078 201 I HN 0.233 nan 8.210 nan 0.000 0.421 202 H N 0.850 119.986 119.070 0.109 0.000 2.293 202 H HA -0.210 4.342 4.556 -0.008 0.000 0.300 202 H C 2.274 177.609 175.328 0.011 0.000 1.082 202 H CA 2.165 58.247 56.048 0.057 0.000 1.308 202 H CB 0.090 29.912 29.762 0.100 0.000 1.375 202 H HN 0.237 nan 8.280 nan 0.000 0.495 203 E N -0.200 120.068 120.200 0.114 0.000 2.023 203 E HA -0.140 4.206 4.350 -0.007 0.000 0.196 203 E C 1.964 178.556 176.600 -0.012 0.000 1.003 203 E CA 1.937 58.363 56.400 0.042 0.000 0.809 203 E CB 0.026 29.743 29.700 0.029 0.000 0.755 203 E HN 0.414 nan 8.360 nan 0.000 0.449 204 V N -0.293 119.616 119.914 -0.008 0.000 3.471 204 V HA 0.201 4.317 4.120 -0.007 0.000 0.258 204 V C 0.992 177.115 176.094 0.048 0.000 1.192 204 V CA 0.608 62.923 62.300 0.024 0.000 1.116 204 V CB 0.041 31.900 31.823 0.059 0.000 0.792 204 V HN 0.607 nan 8.190 nan 0.000 0.459 205 G N -0.379 108.452 108.800 0.052 0.000 2.698 205 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.225 205 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.225 205 G C 0.128 175.128 174.900 0.167 0.000 1.345 205 G CA 0.339 45.498 45.100 0.098 0.000 0.871 205 G HN 0.131 nan 8.290 nan 0.000 0.540 206 Y N 1.227 121.575 120.300 0.080 0.000 2.315 206 Y HA -0.085 4.460 4.550 -0.009 0.000 0.288 206 Y C 2.616 178.566 175.900 0.084 0.000 1.154 206 Y CA 2.685 60.843 58.100 0.096 0.000 1.229 206 Y CB -0.266 38.236 38.460 0.070 0.000 0.980 206 Y HN 0.577 nan 8.280 nan 0.000 0.540 207 D N -0.498 119.956 120.400 0.090 0.000 2.228 207 D HA -0.282 4.354 4.640 -0.007 0.000 0.203 207 D C 1.772 178.031 176.300 -0.069 0.000 0.988 207 D CA 1.419 55.421 54.000 0.003 0.000 0.864 207 D CB -0.892 39.937 40.800 0.047 0.000 0.928 207 D HN 0.467 nan 8.370 nan 0.000 0.469 208 F N 0.874 120.728 119.950 -0.159 0.000 2.250 208 F HA -0.163 4.359 4.527 -0.008 0.000 0.301 208 F C 1.714 177.352 175.800 -0.270 0.000 1.077 208 F CA 0.871 58.767 58.000 -0.174 0.000 1.348 208 F CB 0.053 38.972 39.000 -0.136 0.000 1.040 208 F HN -0.076 nan 8.300 nan 0.000 0.509 209 L N 0.261 121.176 121.223 -0.513 0.000 1.988 209 L HA -0.183 4.153 4.340 -0.007 0.000 0.207 209 L C 2.689 179.274 176.870 -0.475 0.000 1.071 209 L CA 2.044 56.535 54.840 -0.582 0.000 0.744 209 L CB -1.718 39.943 42.059 -0.664 0.000 0.893 209 L HN 0.163 nan 8.230 nan 0.000 0.433 210 E N -0.032 119.956 120.200 -0.354 0.000 2.097 210 E HA -0.290 4.056 4.350 -0.007 0.000 0.196 210 E C 2.306 178.756 176.600 -0.250 0.000 1.000 210 E CA 1.659 57.924 56.400 -0.226 0.000 0.804 210 E CB -0.233 29.389 29.700 -0.131 0.000 0.740 210 E HN 0.696 nan 8.360 nan 0.000 0.454 211 E N 0.262 120.279 120.200 -0.306 0.000 2.017 211 E HA -0.231 4.115 4.350 -0.007 0.000 0.193 211 E C 1.943 178.309 176.600 -0.390 0.000 0.997 211 E CA 1.779 57.999 56.400 -0.300 0.000 0.804 211 E CB -0.926 28.627 29.700 -0.244 0.000 0.757 211 E HN 0.459 nan 8.360 nan 0.000 0.448 212 E N 0.249 120.026 120.200 -0.705 0.000 2.085 212 E HA -0.118 4.227 4.350 -0.007 0.000 0.194 212 E C 2.350 178.726 176.600 -0.374 0.000 0.994 212 E CA 1.905 57.917 56.400 -0.646 0.000 0.801 212 E CB -0.728 28.298 29.700 -1.124 0.000 0.743 212 E HN 0.541 nan 8.360 nan 0.000 0.453 213 T N 0.985 115.324 114.554 -0.358 0.000 2.652 213 T HA -0.170 4.176 4.350 -0.007 0.000 0.267 213 T C 1.691 176.300 174.700 -0.151 0.000 1.039 213 T CA 1.834 63.803 62.100 -0.218 0.000 1.153 213 T CB -0.218 68.534 68.868 -0.192 0.000 0.863 213 T HN 0.220 nan 8.240 nan 0.000 0.428 214 K N 0.774 121.084 120.400 -0.150 0.000 2.020 214 K HA -0.151 4.165 4.320 -0.007 0.000 0.212 214 K C 2.549 179.097 176.600 -0.088 0.000 1.050 214 K CA 1.263 57.487 56.287 -0.104 0.000 0.929 214 K CB -0.254 32.186 32.500 -0.100 0.000 0.714 214 K HN 0.201 nan 8.250 nan 0.000 0.443 215 R N 1.287 121.725 120.500 -0.104 0.000 2.083 215 R HA -0.143 4.193 4.340 -0.007 0.000 0.237 215 R C 2.372 178.642 176.300 -0.050 0.000 1.137 215 R CA 1.410 57.467 56.100 -0.070 0.000 0.951 215 R CB -0.317 29.939 30.300 -0.073 0.000 0.851 215 R HN 0.146 nan 8.270 nan 0.000 0.434 216 L N 0.496 121.683 121.223 -0.061 0.000 2.046 216 L HA -0.180 4.156 4.340 -0.007 0.000 0.208 216 L C 2.419 179.270 176.870 -0.030 0.000 1.077 216 L CA 1.065 55.884 54.840 -0.035 0.000 0.747 216 L CB -0.309 41.729 42.059 -0.035 0.000 0.896 216 L HN 0.250 nan 8.230 nan 0.000 0.432 217 L N -0.718 120.481 121.223 -0.042 0.000 2.217 217 L HA -0.156 4.180 4.340 -0.007 0.000 0.211 217 L C 2.753 179.608 176.870 -0.024 0.000 1.107 217 L CA 0.615 55.437 54.840 -0.031 0.000 0.783 217 L CB -0.302 41.735 42.059 -0.036 0.000 0.919 217 L HN 0.211 nan 8.230 nan 0.000 0.442 218 R N 0.694 121.178 120.500 -0.027 0.000 2.062 218 R HA -0.065 4.271 4.340 -0.007 0.000 0.226 218 R C 2.177 178.468 176.300 -0.014 0.000 1.125 218 R CA 1.276 57.363 56.100 -0.021 0.000 0.966 218 R CB -0.574 29.711 30.300 -0.025 0.000 0.861 218 R HN 0.159 nan 8.270 nan 0.000 0.433 219 L N 0.592 121.807 121.223 -0.014 0.000 2.034 219 L HA -0.287 4.049 4.340 -0.007 0.000 0.217 219 L C 2.549 179.416 176.870 -0.005 0.000 1.077 219 L CA 2.102 56.937 54.840 -0.007 0.000 0.769 219 L CB -0.530 41.527 42.059 -0.004 0.000 0.890 219 L HN 0.275 nan 8.230 nan 0.000 0.435 220 K N -0.191 120.205 120.400 -0.007 0.000 2.217 220 K HA -0.060 4.256 4.320 -0.007 0.000 0.202 220 K C 1.903 178.500 176.600 -0.006 0.000 1.051 220 K CA 0.884 57.168 56.287 -0.005 0.000 0.952 220 K CB 0.039 32.536 32.500 -0.006 0.000 0.736 220 K HN 0.288 nan 8.250 nan 0.000 0.453 221 A N 0.794 123.610 122.820 -0.008 0.000 2.235 221 A HA 0.117 4.433 4.320 -0.007 0.000 0.208 221 A C 0.997 178.577 177.584 -0.005 0.000 1.172 221 A CA 0.671 52.703 52.037 -0.007 0.000 0.786 221 A CB -0.319 18.675 19.000 -0.009 0.000 0.804 221 A HN 0.378 nan 8.150 nan 0.000 0.479 222 G N -0.818 107.979 108.800 -0.005 0.000 2.543 222 G HA2 0.428 4.384 3.960 -0.007 0.000 0.290 222 G HA3 0.428 4.384 3.960 -0.007 0.000 0.290 222 G C -0.372 174.526 174.900 -0.002 0.000 1.310 222 G CA -0.710 44.388 45.100 -0.003 0.000 1.025 222 G HN 0.163 nan 8.290 nan 0.000 0.502 223 K N -0.092 120.307 120.400 -0.002 0.000 2.363 223 K HA 0.370 4.686 4.320 -0.007 0.000 0.289 223 K C -0.006 176.594 176.600 -0.001 0.000 1.063 223 K CA 0.148 56.434 56.287 -0.001 0.000 0.967 223 K CB 0.175 32.674 32.500 -0.001 0.000 0.987 223 K HN 0.466 nan 8.250 nan 0.000 0.473 224 V N 0.071 119.985 119.914 -0.000 0.000 3.114 224 V HA 0.632 4.748 4.120 -0.007 0.000 0.308 224 V C -0.244 175.850 176.094 0.000 0.000 1.168 224 V CA -1.100 61.200 62.300 0.000 0.000 1.015 224 V CB 1.641 33.464 31.823 0.001 0.000 1.050 224 V HN 0.724 nan 8.190 nan 0.000 0.433 225 T N -1.423 113.132 114.554 0.001 0.000 2.922 225 T HA 0.407 4.753 4.350 -0.007 0.000 0.285 225 T C 0.811 175.512 174.700 0.001 0.000 1.005 225 T CA -0.299 61.801 62.100 0.000 0.000 1.061 225 T CB 1.465 70.333 68.868 0.000 0.000 1.007 225 T HN 0.761 nan 8.240 nan 0.000 0.502 226 E N 1.382 121.582 120.200 0.000 0.000 2.136 226 E HA -0.265 4.081 4.350 -0.007 0.000 0.202 226 E C 2.323 178.924 176.600 0.001 0.000 1.019 226 E CA 1.853 58.253 56.400 0.000 0.000 0.819 226 E CB -0.813 28.886 29.700 -0.001 0.000 0.739 226 E HN 0.883 nan 8.360 nan 0.000 0.458 227 A N 1.185 124.006 122.820 0.001 0.000 1.930 227 A HA -0.154 4.162 4.320 -0.007 0.000 0.217 227 A C 2.410 179.996 177.584 0.003 0.000 1.175 227 A CA 2.652 54.690 52.037 0.002 0.000 0.627 227 A CB -0.577 18.424 19.000 0.001 0.000 0.815 227 A HN 0.325 nan 8.150 nan 0.000 0.443 228 K N 0.447 120.849 120.400 0.003 0.000 2.057 228 K HA -0.047 4.269 4.320 -0.007 0.000 0.206 228 K C 2.082 178.685 176.600 0.005 0.000 1.050 228 K CA 1.775 58.064 56.287 0.004 0.000 0.935 228 K CB -0.699 31.803 32.500 0.003 0.000 0.715 228 K HN 0.573 nan 8.250 nan 0.000 0.439 229 K N 0.419 120.821 120.400 0.004 0.000 2.034 229 K HA -0.239 4.077 4.320 -0.007 0.000 0.214 229 K C 2.228 178.832 176.600 0.006 0.000 1.051 229 K CA 2.205 58.494 56.287 0.004 0.000 0.931 229 K CB -0.151 32.350 32.500 0.003 0.000 0.715 229 K HN 0.637 nan 8.250 nan 0.000 0.446 230 E N -0.161 120.043 120.200 0.006 0.000 2.204 230 E HA -0.174 4.172 4.350 -0.007 0.000 0.194 230 E C 1.957 178.564 176.600 0.011 0.000 0.989 230 E CA 0.697 57.101 56.400 0.008 0.000 0.824 230 E CB 0.096 29.800 29.700 0.006 0.000 0.756 230 E HN 0.379 nan 8.360 nan 0.000 0.477 231 E N 0.893 121.099 120.200 0.010 0.000 2.107 231 E HA -0.141 4.205 4.350 -0.007 0.000 0.191 231 E C 2.091 178.702 176.600 0.018 0.000 0.982 231 E CA 0.418 56.826 56.400 0.013 0.000 0.809 231 E CB 0.118 29.823 29.700 0.009 0.000 0.756 231 E HN 0.231 nan 8.360 nan 0.000 0.459 232 L N 0.696 121.929 121.223 0.016 0.000 2.017 232 L HA -0.218 4.118 4.340 -0.007 0.000 0.208 232 L C 2.639 179.521 176.870 0.020 0.000 1.073 232 L CA 0.901 55.752 54.840 0.019 0.000 0.745 232 L CB -0.544 41.521 42.059 0.011 0.000 0.894 232 L HN 0.191 nan 8.230 nan 0.000 0.432 233 L N -0.513 120.720 121.223 0.017 0.000 2.013 233 L HA -0.249 4.087 4.340 -0.007 0.000 0.212 233 L C 2.821 179.709 176.870 0.030 0.000 1.073 233 L CA 1.518 56.370 54.840 0.020 0.000 0.753 233 L CB -0.758 41.310 42.059 0.016 0.000 0.890 233 L HN 0.190 nan 8.230 nan 0.000 0.432 234 R N 0.339 120.857 120.500 0.030 0.000 2.105 234 R HA -0.168 4.168 4.340 -0.007 0.000 0.239 234 R C 2.314 178.641 176.300 0.046 0.000 1.135 234 R CA 1.335 57.457 56.100 0.037 0.000 0.967 234 R CB -0.386 29.933 30.300 0.031 0.000 0.861 234 R HN 0.449 nan 8.270 nan 0.000 0.442 235 K N 0.671 121.106 120.400 0.057 0.000 2.057 235 K HA -0.083 4.233 4.320 -0.007 0.000 0.206 235 K C 2.189 178.864 176.600 0.125 0.000 1.050 235 K CA 1.059 57.416 56.287 0.116 0.000 0.935 235 K CB -0.164 32.412 32.500 0.126 0.000 0.715 235 K HN 0.153 nan 8.250 nan 0.000 0.439 236 L N 1.448 122.706 121.223 0.058 0.000 2.083 236 L HA -0.183 4.153 4.340 -0.007 0.000 0.209 236 L C 2.034 178.927 176.870 0.037 0.000 1.083 236 L CA 0.876 55.730 54.840 0.022 0.000 0.752 236 L CB -0.467 41.595 42.059 0.005 0.000 0.899 236 L HN 0.188 nan 8.230 nan 0.000 0.433 237 N N 0.262 118.992 118.700 0.050 0.000 2.120 237 N HA -0.137 4.599 4.740 -0.007 0.000 0.188 237 N C 1.890 177.441 175.510 0.068 0.000 1.024 237 N CA 1.422 54.509 53.050 0.061 0.000 0.852 237 N CB -0.142 38.386 38.487 0.068 0.000 1.003 237 N HN 0.338 nan 8.380 nan 0.000 0.424 238 I N 0.351 120.955 120.570 0.056 0.000 2.286 238 I HA -0.199 3.967 4.170 -0.007 0.000 0.245 238 I C 2.217 178.441 176.117 0.177 0.000 1.104 238 I CA 0.491 61.777 61.300 -0.023 0.000 1.397 238 I CB -0.184 37.693 38.000 -0.206 0.000 1.072 238 I HN 0.047 nan 8.210 nan 0.000 0.417 239 L N 1.446 122.785 121.223 0.193 0.000 2.046 239 L HA -0.237 4.098 4.340 -0.007 0.000 0.208 239 L C 2.431 179.368 176.870 0.112 0.000 1.077 239 L CA 1.938 56.775 54.840 -0.005 0.000 0.747 239 L CB -0.600 41.223 42.059 -0.393 0.000 0.896 239 L HN 0.165 nan 8.230 nan 0.000 0.432 240 E N -0.692 119.552 120.200 0.074 0.000 2.208 240 E HA -0.233 4.113 4.350 -0.007 0.000 0.202 240 E C 1.929 178.600 176.600 0.119 0.000 1.014 240 E CA 1.832 58.283 56.400 0.085 0.000 0.819 240 E CB -0.395 29.343 29.700 0.065 0.000 0.735 240 E HN 0.410 nan 8.360 nan 0.000 0.469 241 V N -0.054 119.929 119.914 0.116 0.000 2.913 241 V HA -0.161 3.955 4.120 -0.007 0.000 0.260 241 V C 1.434 177.476 176.094 -0.086 0.000 1.098 241 V CA 1.483 63.776 62.300 -0.012 0.000 1.121 241 V CB -0.559 31.206 31.823 -0.095 0.000 0.714 241 V HN 0.290 nan 8.190 nan 0.000 0.487 242 F N -0.728 119.291 119.950 0.116 0.000 2.746 242 F HA 0.254 4.783 4.527 0.004 0.000 0.297 242 F C 1.493 177.444 175.800 0.252 0.000 1.113 242 F CA -0.291 57.818 58.000 0.182 0.000 1.367 242 F CB -0.017 39.077 39.000 0.156 0.000 1.111 242 F HN -0.077 nan 8.300 nan 0.000 0.590 243 R N 1.337 122.043 120.500 0.344 0.000 2.583 243 R HA 0.214 4.550 4.340 -0.007 0.000 0.274 243 R C -0.453 176.007 176.300 0.266 0.000 0.998 243 R CA 0.080 56.386 56.100 0.344 0.000 1.081 243 R CB 0.529 30.956 30.300 0.210 0.000 0.940 243 R HN 0.001 nan 8.270 nan 0.000 0.413 244 V N -1.778 118.264 119.914 0.214 0.000 2.823 244 V HA 0.392 4.508 4.120 -0.007 0.000 0.312 244 V C 1.396 177.480 176.094 -0.016 0.000 1.072 244 V CA -0.295 62.032 62.300 0.044 0.000 0.937 244 V CB 1.228 33.024 31.823 -0.045 0.000 1.013 244 V HN 1.000 nan 8.190 nan 0.000 0.430 245 H N 1.927 120.991 119.070 -0.010 0.000 2.321 245 H HA 0.447 4.999 4.556 -0.007 0.000 0.300 245 H C 1.203 176.501 175.328 -0.051 0.000 1.087 245 H CA 2.245 58.285 56.048 -0.013 0.000 1.319 245 H CB -0.224 nan 29.762 nan 0.000 1.379 245 H HN 1.361 nan 8.280 nan 0.000 0.501 246 K N 1.208 121.562 120.400 -0.077 0.000 2.463 246 K HA 0.697 5.013 4.320 -0.007 0.000 0.255 246 K C -0.025 176.477 176.600 -0.164 0.000 0.942 246 K CA -0.168 56.057 56.287 -0.103 0.000 0.814 246 K CB 0.617 nan 32.500 nan 0.000 1.122 246 K HN 1.137 nan 8.250 nan 0.000 0.425 247 V N 0.305 120.078 119.914 -0.234 0.000 2.458 247 V HA 0.300 4.416 4.120 -0.007 0.000 0.287 247 V C 0.608 176.628 176.094 -0.123 0.000 1.009 247 V CA 0.708 62.859 62.300 -0.250 0.000 1.091 247 V CB 0.430 32.079 31.823 -0.289 0.000 0.960 247 V HN 0.847 nan 8.190 nan 0.000 0.476 248 T N 2.517 117.014 114.554 -0.096 0.000 3.003 248 T HA 0.302 4.648 4.350 -0.007 0.000 0.261 248 T C 0.797 175.469 174.700 -0.045 0.000 1.003 248 T CA 0.696 62.761 62.100 -0.059 0.000 0.917 248 T CB -0.078 68.761 68.868 -0.048 0.000 1.084 248 T HN 1.049 nan 8.240 nan 0.000 0.522 249 K N 1.659 122.031 120.400 -0.046 0.000 2.185 249 K HA 0.683 4.999 4.320 -0.007 0.000 0.269 249 K C -0.028 176.557 176.600 -0.026 0.000 0.987 249 K CA -0.644 55.622 56.287 -0.035 0.000 0.865 249 K CB 0.427 nan 32.500 nan 0.000 1.090 249 K HN 0.297 nan 8.250 nan 0.000 0.450 250 T N -1.278 113.263 114.554 -0.022 0.000 2.916 250 T HA 0.823 5.169 4.350 -0.007 0.000 0.292 250 T C -0.565 174.125 174.700 -0.016 0.000 1.064 250 T CA -0.467 61.626 62.100 -0.013 0.000 1.011 250 T CB 2.008 70.871 68.868 -0.009 0.000 1.152 250 T HN 1.089 nan 8.240 nan 0.000 0.510 251 A N 0.702 123.515 122.820 -0.012 0.000 2.343 251 A HA 1.011 5.327 4.320 -0.007 0.000 0.308 251 A C -0.735 176.845 177.584 -0.008 0.000 1.092 251 A CA -0.342 51.686 52.037 -0.014 0.000 0.751 251 A CB -0.431 18.556 19.000 -0.021 0.000 1.203 251 A HN 1.849 nan 8.150 nan 0.000 0.452 252 P HA 0.453 nan 4.420 nan 0.000 0.299 252 P C -0.395 176.904 177.300 -0.003 0.000 1.970 252 P CA 1.864 64.960 63.100 -0.006 0.000 1.766 252 P CB -1.057 30.638 31.700 -0.007 0.000 0.236 253 E N 0.000 120.199 120.200 -0.002 0.000 2.725 253 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 253 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 253 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440