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 2wsb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.999 176.300 -0.502 0.000 1.140 1 M CA 0.000 55.022 55.300 -0.464 0.000 0.988 1 M CB 0.000 32.139 32.600 -0.768 0.000 1.302 2 D N 3.093 123.282 120.400 -0.351 0.000 2.393 2 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 2 D C 0.001 176.150 176.300 -0.252 0.000 1.192 2 D CA 0.302 54.179 54.000 -0.205 0.000 0.882 2 D CB 0.314 41.049 40.800 -0.107 0.000 1.038 2 D HN 0.507 nan 8.370 nan 0.000 0.499 3 Y N 2.295 122.591 120.300 -0.006 0.000 2.509 3 Y HA 0.019 4.569 4.550 -0.000 0.000 0.293 3 Y C 2.107 178.051 175.900 0.073 0.000 1.133 3 Y CA 0.563 58.669 58.100 0.009 0.000 1.283 3 Y CB 0.101 38.593 38.460 0.054 0.000 1.001 3 Y HN 0.304 nan 8.280 nan 0.000 0.555 4 R N -0.605 120.002 120.500 0.179 0.000 2.299 4 R HA -0.001 4.338 4.340 -0.000 0.000 0.197 4 R C 1.319 177.695 176.300 0.128 0.000 0.971 4 R CA 1.449 57.648 56.100 0.166 0.000 1.030 4 R CB -0.235 30.132 30.300 0.113 0.000 0.932 4 R HN 0.356 nan 8.270 nan 0.000 0.477 5 T N -4.505 110.089 114.554 0.067 0.000 3.043 5 T HA 0.101 4.451 4.350 -0.000 0.000 0.272 5 T C 1.433 176.123 174.700 -0.017 0.000 0.990 5 T CA -0.255 61.865 62.100 0.033 0.000 0.897 5 T CB 0.462 69.326 68.868 -0.007 0.000 1.111 5 T HN -0.029 nan 8.240 nan 0.000 0.529 6 V N 0.715 120.569 119.914 -0.101 0.000 2.809 6 V HA 0.142 4.261 4.120 -0.000 0.000 0.256 6 V C 1.318 177.229 176.094 -0.305 0.000 1.080 6 V CA 1.252 63.391 62.300 -0.268 0.000 1.102 6 V CB -0.871 30.696 31.823 -0.427 0.000 0.705 6 V HN 0.601 nan 8.190 nan 0.000 0.475 7 F N -0.155 119.828 119.950 0.056 0.000 2.765 7 F HA 0.300 4.827 4.527 -0.000 0.000 0.302 7 F C 1.443 177.243 175.800 0.000 0.000 1.111 7 F CA -0.216 57.818 58.000 0.056 0.000 1.359 7 F CB -0.151 38.908 39.000 0.100 0.000 1.097 7 F HN -0.019 nan 8.300 nan 0.000 0.577 8 R N 0.955 121.524 120.500 0.116 0.000 2.637 8 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 8 R C 0.309 176.593 176.300 -0.027 0.000 1.089 8 R CA -0.132 55.996 56.100 0.047 0.000 1.177 8 R CB 0.507 30.826 30.300 0.031 0.000 1.091 8 R HN 0.221 nan 8.270 nan 0.000 0.540 9 L N 1.447 122.637 121.223 -0.056 0.000 3.209 9 L HA 0.224 4.564 4.340 -0.000 0.000 0.279 9 L C -0.316 176.515 176.870 -0.065 0.000 1.301 9 L CA -0.362 54.413 54.840 -0.108 0.000 1.004 9 L CB 0.427 42.361 42.059 -0.208 0.000 1.402 9 L HN 0.294 nan 8.230 nan 0.000 0.577 10 D N 1.496 121.873 120.400 -0.038 0.000 2.458 10 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 10 D C 1.284 177.568 176.300 -0.027 0.000 1.146 10 D CA 1.535 55.521 54.000 -0.023 0.000 0.877 10 D CB 1.650 42.441 40.800 -0.014 0.000 1.176 10 D HN 0.457 nan 8.370 nan 0.000 0.461 11 G N 1.577 110.366 108.800 -0.018 0.000 2.225 11 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.254 11 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.254 11 G C 0.530 175.418 174.900 -0.020 0.000 0.988 11 G CA 0.331 45.421 45.100 -0.017 0.000 0.625 11 G HN 0.850 nan 8.290 nan 0.000 0.527 12 A N -0.731 122.070 122.820 -0.032 0.000 2.332 12 A HA 0.620 4.940 4.320 -0.000 0.000 0.258 12 A C 0.624 178.200 177.584 -0.013 0.000 1.087 12 A CA 0.579 52.595 52.037 -0.036 0.000 0.802 12 A CB 0.913 19.867 19.000 -0.076 0.000 1.042 12 A HN 1.634 nan 8.150 nan 0.000 0.489 13 C N 1.756 121.055 119.300 -0.001 0.000 2.319 13 C HA 0.773 5.233 4.460 -0.000 0.000 0.323 13 C C 0.320 175.328 174.990 0.030 0.000 1.277 13 C CA 0.095 59.127 59.018 0.024 0.000 1.517 13 C CB -0.334 27.425 27.740 0.032 0.000 2.206 13 C HN 1.150 nan 8.230 nan 0.000 0.486 14 A N 4.617 127.474 122.820 0.060 0.000 2.331 14 A HA 0.854 5.174 4.320 -0.000 0.000 0.320 14 A C -0.152 177.447 177.584 0.026 0.000 1.138 14 A CA -0.192 51.897 52.037 0.085 0.000 0.790 14 A CB 1.021 20.181 19.000 0.266 0.000 1.206 14 A HN 1.653 nan 8.150 nan 0.000 0.470 15 A N 1.767 124.534 122.820 -0.089 0.000 2.301 15 A HA 0.648 4.968 4.320 -0.000 0.000 0.312 15 A C -0.570 176.886 177.584 -0.213 0.000 1.182 15 A CA -0.372 51.519 52.037 -0.243 0.000 0.826 15 A CB 0.590 19.172 19.000 -0.696 0.000 1.134 15 A HN 1.173 nan 8.150 nan 0.000 0.501 16 V N 2.910 122.722 119.914 -0.169 0.000 2.443 16 V HA 0.450 4.570 4.120 -0.000 0.000 0.293 16 V C 0.489 176.508 176.094 -0.124 0.000 1.021 16 V CA -0.240 61.975 62.300 -0.142 0.000 0.848 16 V CB 1.547 33.284 31.823 -0.144 0.000 0.998 16 V HN 1.093 nan 8.190 nan 0.000 0.424 17 T N 0.775 115.263 114.554 -0.110 0.000 2.913 17 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 17 T C 1.096 175.770 174.700 -0.043 0.000 1.008 17 T CA 0.421 62.486 62.100 -0.057 0.000 1.067 17 T CB 1.445 70.298 68.868 -0.026 0.000 0.996 17 T HN 1.999 nan 8.240 nan 0.000 0.513 18 G N 0.835 109.623 108.800 -0.020 0.000 2.198 18 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.260 18 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.260 18 G C 0.919 175.799 174.900 -0.033 0.000 1.025 18 G CA 0.136 45.225 45.100 -0.019 0.000 0.769 18 G HN 1.529 nan 8.290 nan 0.000 0.507 19 A N -0.320 122.476 122.820 -0.039 0.000 2.168 19 A HA 0.414 4.734 4.320 -0.000 0.000 0.215 19 A C 2.524 180.089 177.584 -0.032 0.000 1.152 19 A CA 1.932 53.940 52.037 -0.049 0.000 0.716 19 A CB -0.365 18.607 19.000 -0.048 0.000 0.794 19 A HN 1.527 nan 8.150 nan 0.000 0.465 20 G N -1.411 107.378 108.800 -0.018 0.000 2.534 20 G HA2 0.251 4.211 3.960 -0.000 0.000 0.217 20 G HA3 0.251 4.211 3.960 -0.000 0.000 0.217 20 G C 0.578 175.471 174.900 -0.012 0.000 1.128 20 G CA 1.061 46.154 45.100 -0.011 0.000 0.784 20 G HN 0.595 nan 8.290 nan 0.000 0.542 21 S N -2.775 112.916 115.700 -0.015 0.000 2.638 21 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 21 S C 0.545 175.136 174.600 -0.016 0.000 1.157 21 S CA 0.709 58.902 58.200 -0.011 0.000 0.826 21 S CB 0.944 64.142 63.200 -0.004 0.000 1.139 21 S HN 1.516 nan 8.310 nan 0.000 0.474 22 G N 2.517 111.311 108.800 -0.011 0.000 2.574 22 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.286 22 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.286 22 G C 0.841 175.730 174.900 -0.019 0.000 1.212 22 G CA 0.498 45.594 45.100 -0.007 0.000 0.979 22 G HN 0.979 nan 8.290 nan 0.000 0.557 23 I N 1.723 122.281 120.570 -0.018 0.000 2.226 23 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 23 I C 3.090 179.164 176.117 -0.072 0.000 1.100 23 I CA 1.918 63.197 61.300 -0.035 0.000 1.374 23 I CB -0.757 37.229 38.000 -0.023 0.000 1.057 23 I HN 0.639 nan 8.210 nan 0.000 0.413 24 G N 1.014 109.772 108.800 -0.070 0.000 2.418 24 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 24 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 24 G C 1.632 176.462 174.900 -0.117 0.000 1.158 24 G CA 0.557 45.594 45.100 -0.106 0.000 0.771 24 G HN 0.246 nan 8.290 nan 0.000 0.545 25 L N 0.714 121.891 121.223 -0.076 0.000 2.056 25 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 25 L C 2.526 179.351 176.870 -0.075 0.000 1.078 25 L CA 2.358 57.158 54.840 -0.066 0.000 0.749 25 L CB -0.596 41.441 42.059 -0.038 0.000 0.901 25 L HN 0.286 nan 8.230 nan 0.000 0.433 26 E N -0.197 119.962 120.200 -0.069 0.000 2.150 26 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 26 E C 2.123 178.659 176.600 -0.107 0.000 0.985 26 E CA 1.451 57.814 56.400 -0.062 0.000 0.814 26 E CB -0.339 29.338 29.700 -0.039 0.000 0.752 26 E HN 0.620 nan 8.360 nan 0.000 0.466 27 I N -0.313 120.138 120.570 -0.198 0.000 2.226 27 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 27 I C 2.170 177.996 176.117 -0.485 0.000 1.100 27 I CA 0.750 61.801 61.300 -0.415 0.000 1.374 27 I CB -0.271 37.397 38.000 -0.553 0.000 1.057 27 I HN 0.268 nan 8.210 nan 0.000 0.413 28 C N 0.621 119.744 119.300 -0.295 0.000 2.413 28 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 28 C C 2.900 177.870 174.990 -0.034 0.000 1.265 28 C CA 0.811 59.738 59.018 -0.153 0.000 1.752 28 C CB -1.238 26.450 27.740 -0.087 0.000 1.998 28 C HN 0.428 nan 8.230 nan 0.000 0.489 29 R N 1.080 121.558 120.500 -0.036 0.000 2.073 29 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 29 R C 2.412 178.748 176.300 0.059 0.000 1.134 29 R CA 1.700 57.808 56.100 0.013 0.000 0.952 29 R CB -0.558 29.744 30.300 0.002 0.000 0.850 29 R HN 0.542 nan 8.270 nan 0.000 0.433 30 A N 0.776 123.633 122.820 0.063 0.000 1.930 30 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 30 A C 1.820 179.593 177.584 0.315 0.000 1.175 30 A CA 1.107 53.237 52.037 0.156 0.000 0.627 30 A CB -0.425 18.667 19.000 0.153 0.000 0.815 30 A HN 0.151 nan 8.150 nan 0.000 0.443 31 F N 0.048 120.008 119.950 0.017 0.000 2.163 31 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 31 F C 2.837 178.647 175.800 0.015 0.000 1.094 31 F CA 0.177 58.187 58.000 0.016 0.000 1.290 31 F CB -1.265 37.739 39.000 0.006 0.000 1.017 31 F HN 0.277 nan 8.300 nan 0.000 0.483 32 A N 0.127 123.067 122.820 0.200 0.000 1.908 32 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 32 A C 2.432 180.067 177.584 0.085 0.000 1.181 32 A CA 1.914 54.017 52.037 0.110 0.000 0.627 32 A CB -1.225 17.821 19.000 0.076 0.000 0.818 32 A HN 0.270 nan 8.150 nan 0.000 0.445 33 A N -0.924 121.950 122.820 0.091 0.000 2.067 33 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 33 A C 2.061 179.684 177.584 0.065 0.000 1.158 33 A CA 1.669 53.747 52.037 0.069 0.000 0.661 33 A CB -0.432 18.608 19.000 0.065 0.000 0.801 33 A HN 0.409 nan 8.150 nan 0.000 0.452 34 S N -1.690 114.056 115.700 0.077 0.000 2.577 34 S HA 0.398 4.868 4.470 -0.000 0.000 0.219 34 S C 1.286 175.900 174.600 0.023 0.000 0.962 34 S CA 0.665 58.896 58.200 0.051 0.000 0.921 34 S CB 0.259 63.484 63.200 0.042 0.000 0.789 34 S HN 1.471 nan 8.310 nan 0.000 0.497 35 G N 1.060 109.878 108.800 0.031 0.000 2.195 35 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.224 35 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.224 35 G C 0.171 175.077 174.900 0.011 0.000 0.990 35 G CA -0.228 44.882 45.100 0.016 0.000 0.639 35 G HN 0.791 nan 8.290 nan 0.000 0.514 36 A N 0.268 123.098 122.820 0.016 0.000 2.322 36 A HA 0.833 5.153 4.320 -0.000 0.000 0.269 36 A C 0.676 178.289 177.584 0.049 0.000 1.094 36 A CA -0.091 51.956 52.037 0.017 0.000 0.807 36 A CB 0.532 19.541 19.000 0.015 0.000 1.047 36 A HN 0.449 nan 8.150 nan 0.000 0.487 37 R N -0.140 120.385 120.500 0.041 0.000 2.674 37 R HA 0.714 5.054 4.340 -0.000 0.000 0.266 37 R C -1.167 175.169 176.300 0.061 0.000 1.016 37 R CA -0.601 55.527 56.100 0.047 0.000 1.062 37 R CB 1.132 31.452 30.300 0.033 0.000 1.142 37 R HN 0.650 nan 8.270 nan 0.000 0.517 38 L N 1.884 123.140 121.223 0.055 0.000 2.370 38 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 38 L C -0.615 176.277 176.870 0.036 0.000 1.002 38 L CA -0.993 53.879 54.840 0.054 0.000 0.818 38 L CB 1.997 44.084 42.059 0.047 0.000 1.325 38 L HN 0.348 nan 8.230 nan 0.000 0.418 39 I N 4.078 124.661 120.570 0.022 0.000 2.330 39 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 39 I C -0.177 175.934 176.117 -0.009 0.000 1.025 39 I CA -0.315 60.997 61.300 0.020 0.000 1.197 39 I CB 1.276 39.298 38.000 0.035 0.000 1.358 39 I HN 0.419 nan 8.210 nan 0.000 0.467 40 L N 7.333 128.558 121.223 0.004 0.000 2.281 40 L HA 0.491 4.831 4.340 -0.000 0.000 0.285 40 L C -0.109 176.763 176.870 0.004 0.000 1.074 40 L CA -0.158 54.678 54.840 -0.008 0.000 0.817 40 L CB 0.594 42.653 42.059 -0.001 0.000 1.168 40 L HN 0.408 nan 8.230 nan 0.000 0.434 41 I N 3.349 123.914 120.570 -0.009 0.000 2.436 41 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 41 I C -0.674 175.450 176.117 0.013 0.000 1.010 41 I CA -0.277 61.033 61.300 0.017 0.000 1.098 41 I CB 2.105 40.120 38.000 0.025 0.000 1.266 41 I HN 0.602 nan 8.210 nan 0.000 0.434 42 D N 4.028 124.442 120.400 0.024 0.000 2.663 42 D HA 0.199 4.839 4.640 -0.000 0.000 0.233 42 D C 0.033 176.350 176.300 0.029 0.000 1.240 42 D CA -0.536 53.477 54.000 0.021 0.000 0.774 42 D CB 2.184 42.990 40.800 0.010 0.000 1.443 42 D HN 0.665 nan 8.370 nan 0.000 0.441 43 R N 0.710 121.228 120.500 0.030 0.000 2.275 43 R HA 0.157 4.497 4.340 -0.000 0.000 0.199 43 R C -0.109 176.206 176.300 0.024 0.000 0.989 43 R CA 0.349 56.468 56.100 0.031 0.000 1.016 43 R CB 0.376 30.698 30.300 0.036 0.000 0.918 43 R HN 0.094 nan 8.270 nan 0.000 0.473 44 E N 1.420 121.631 120.200 0.019 0.000 2.028 44 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 44 E C 0.247 176.855 176.600 0.013 0.000 0.962 44 E CA -0.073 56.336 56.400 0.015 0.000 0.784 44 E CB 1.630 31.337 29.700 0.013 0.000 1.114 44 E HN 0.293 nan 8.360 nan 0.000 0.414 45 A N 3.184 126.012 122.820 0.014 0.000 1.948 45 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 45 A C 2.098 179.687 177.584 0.009 0.000 1.177 45 A CA 2.174 54.218 52.037 0.012 0.000 0.636 45 A CB -0.157 18.850 19.000 0.012 0.000 0.815 45 A HN 0.579 nan 8.150 nan 0.000 0.449 46 A N -0.614 122.211 122.820 0.008 0.000 1.968 46 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 46 A C 2.435 180.022 177.584 0.005 0.000 1.169 46 A CA 1.721 53.762 52.037 0.006 0.000 0.638 46 A CB -0.774 18.230 19.000 0.005 0.000 0.812 46 A HN 0.992 nan 8.150 nan 0.000 0.446 47 A N -0.157 122.666 122.820 0.005 0.000 1.897 47 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 47 A C 2.085 179.671 177.584 0.002 0.000 1.181 47 A CA 1.253 53.292 52.037 0.003 0.000 0.620 47 A CB -0.517 18.485 19.000 0.003 0.000 0.821 47 A HN 0.431 nan 8.150 nan 0.000 0.443 48 L N -0.409 120.816 121.223 0.005 0.000 2.141 48 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 48 L C 1.974 178.847 176.870 0.005 0.000 1.094 48 L CA 1.314 56.157 54.840 0.005 0.000 0.763 48 L CB -0.831 41.233 42.059 0.009 0.000 0.908 48 L HN 0.326 nan 8.230 nan 0.000 0.437 49 D N 0.097 120.500 120.400 0.006 0.000 2.106 49 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 49 D C 2.209 178.512 176.300 0.004 0.000 0.997 49 D CA 1.309 55.312 54.000 0.006 0.000 0.834 49 D CB -0.127 40.677 40.800 0.005 0.000 0.956 49 D HN 0.162 nan 8.370 nan 0.000 0.448 50 R N 0.364 120.866 120.500 0.003 0.000 2.081 50 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 50 R C 2.092 178.393 176.300 0.001 0.000 1.131 50 R CA 1.523 57.624 56.100 0.002 0.000 0.960 50 R CB -0.178 30.122 30.300 0.000 0.000 0.856 50 R HN 0.143 nan 8.270 nan 0.000 0.436 51 A N 0.621 123.441 122.820 -0.000 0.000 1.873 51 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 51 A C 2.347 179.932 177.584 0.001 0.000 1.186 51 A CA 1.585 53.620 52.037 -0.003 0.000 0.616 51 A CB -0.787 18.209 19.000 -0.007 0.000 0.823 51 A HN 0.530 nan 8.150 nan 0.000 0.442 52 A N -1.044 121.778 122.820 0.004 0.000 1.930 52 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 52 A C 2.115 179.703 177.584 0.007 0.000 1.175 52 A CA 2.060 54.101 52.037 0.007 0.000 0.627 52 A CB -0.521 18.485 19.000 0.009 0.000 0.815 52 A HN 0.545 nan 8.150 nan 0.000 0.443 53 Q N 0.151 119.954 119.800 0.006 0.000 2.014 53 Q HA -0.253 4.087 4.340 -0.000 0.000 0.207 53 Q C 2.013 178.017 176.000 0.006 0.000 0.993 53 Q CA 2.584 58.391 55.803 0.006 0.000 0.850 53 Q CB -0.358 28.383 28.738 0.005 0.000 0.916 53 Q HN 0.773 nan 8.270 nan 0.000 0.417 54 E N -0.904 119.299 120.200 0.005 0.000 2.072 54 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 54 E C 1.787 178.392 176.600 0.008 0.000 0.985 54 E CA 1.069 57.472 56.400 0.006 0.000 0.801 54 E CB -0.070 29.632 29.700 0.003 0.000 0.750 54 E HN 0.456 nan 8.360 nan 0.000 0.452 55 L N -0.112 121.116 121.223 0.009 0.000 2.418 55 L HA 0.159 4.498 4.340 -0.000 0.000 0.218 55 L C 1.611 178.490 176.870 0.015 0.000 1.125 55 L CA 0.273 55.120 54.840 0.013 0.000 0.835 55 L CB -0.394 41.672 42.059 0.012 0.000 0.953 55 L HN 0.386 nan 8.230 nan 0.000 0.454 56 G N 0.780 109.588 108.800 0.013 0.000 2.622 56 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.307 56 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.307 56 G C 0.925 175.835 174.900 0.016 0.000 1.226 56 G CA 0.492 45.600 45.100 0.013 0.000 0.997 56 G HN 0.377 nan 8.290 nan 0.000 0.551 57 A N 0.119 122.949 122.820 0.016 0.000 2.209 57 A HA 0.510 4.830 4.320 -0.000 0.000 0.212 57 A C 2.728 180.324 177.584 0.020 0.000 1.158 57 A CA 2.093 54.140 52.037 0.017 0.000 0.742 57 A CB -0.678 18.331 19.000 0.015 0.000 0.790 57 A HN 2.159 nan 8.150 nan 0.000 0.472 58 A N -0.421 122.413 122.820 0.024 0.000 2.121 58 A HA 0.207 4.527 4.320 -0.000 0.000 0.218 58 A C 0.905 178.508 177.584 0.031 0.000 1.154 58 A CA 0.747 52.802 52.037 0.031 0.000 0.679 58 A CB -0.437 18.585 19.000 0.037 0.000 0.795 58 A HN 0.292 nan 8.150 nan 0.000 0.458 59 V N 0.509 120.439 119.914 0.025 0.000 2.389 59 V HA 0.334 4.454 4.120 -0.000 0.000 0.264 59 V C 1.412 177.522 176.094 0.026 0.000 1.049 59 V CA 0.256 62.571 62.300 0.025 0.000 0.932 59 V CB 0.419 32.254 31.823 0.020 0.000 1.011 59 V HN 0.449 nan 8.190 nan 0.000 0.475 60 A N 4.335 127.173 122.820 0.030 0.000 1.970 60 A HA 0.639 4.959 4.320 -0.000 0.000 0.216 60 A C 1.082 178.685 177.584 0.032 0.000 1.170 60 A CA 1.089 53.144 52.037 0.030 0.000 0.645 60 A CB 0.115 19.136 19.000 0.035 0.000 0.816 60 A HN 1.222 nan 8.150 nan 0.000 0.447 61 A N -0.648 122.193 122.820 0.036 0.000 2.605 61 A HA 0.633 4.953 4.320 -0.000 0.000 0.294 61 A C -0.831 176.774 177.584 0.035 0.000 1.062 61 A CA -0.774 51.285 52.037 0.037 0.000 0.682 61 A CB 0.819 19.848 19.000 0.050 0.000 1.278 61 A HN 0.594 nan 8.150 nan 0.000 0.410 62 R N 0.876 121.396 120.500 0.032 0.000 2.534 62 R HA 0.849 5.189 4.340 -0.000 0.000 0.301 62 R C -1.555 174.766 176.300 0.035 0.000 0.961 62 R CA -0.498 55.619 56.100 0.029 0.000 0.871 62 R CB 1.354 31.666 30.300 0.021 0.000 1.170 62 R HN 0.477 nan 8.270 nan 0.000 0.446 63 I N 3.094 123.688 120.570 0.041 0.000 2.478 63 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 63 I C -0.574 175.569 176.117 0.044 0.000 1.042 63 I CA -1.460 59.869 61.300 0.049 0.000 1.067 63 I CB 2.505 40.551 38.000 0.077 0.000 1.233 63 I HN 0.413 nan 8.210 nan 0.000 0.431 64 V N 5.807 125.743 119.914 0.036 0.000 2.389 64 V HA 0.678 4.798 4.120 -0.000 0.000 0.264 64 V C 0.407 176.524 176.094 0.039 0.000 1.049 64 V CA 0.000 62.320 62.300 0.033 0.000 0.932 64 V CB 0.598 32.435 31.823 0.025 0.000 1.011 64 V HN 0.846 nan 8.190 nan 0.000 0.475 65 A N 3.952 126.801 122.820 0.048 0.000 2.594 65 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 65 A C -1.193 176.429 177.584 0.062 0.000 1.071 65 A CA -0.660 51.410 52.037 0.056 0.000 0.685 65 A CB 1.707 20.752 19.000 0.075 0.000 1.285 65 A HN 0.598 nan 8.150 nan 0.000 0.405 66 D N 1.645 122.084 120.400 0.065 0.000 2.280 66 D HA 0.294 4.934 4.640 -0.000 0.000 0.243 66 D C 1.479 177.847 176.300 0.112 0.000 1.129 66 D CA 0.238 54.285 54.000 0.078 0.000 0.848 66 D CB 1.674 42.514 40.800 0.067 0.000 1.107 66 D HN 0.667 nan 8.370 nan 0.000 0.471 67 V N 2.197 122.187 119.914 0.126 0.000 2.913 67 V HA -0.149 3.971 4.120 -0.000 0.000 0.260 67 V C 1.835 178.101 176.094 0.288 0.000 1.098 67 V CA 2.020 64.432 62.300 0.186 0.000 1.121 67 V CB -1.446 30.462 31.823 0.142 0.000 0.714 67 V HN 0.680 nan 8.190 nan 0.000 0.487 68 T N -2.532 112.166 114.554 0.241 0.000 3.113 68 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 68 T C 0.794 175.686 174.700 0.320 0.000 1.143 68 T CA 0.850 63.154 62.100 0.341 0.000 1.090 68 T CB -0.540 68.455 68.868 0.212 0.000 0.922 68 T HN 0.579 nan 8.240 nan 0.000 0.521 69 D N 1.004 121.502 120.400 0.163 0.000 2.456 69 D HA 0.562 5.202 4.640 -0.000 0.000 0.219 69 D C 1.241 177.473 176.300 -0.114 0.000 1.126 69 D CA -0.148 53.856 54.000 0.007 0.000 0.890 69 D CB 1.063 41.871 40.800 0.013 0.000 1.025 69 D HN 0.184 nan 8.370 nan 0.000 0.511 70 A N 4.298 126.844 122.820 -0.457 0.000 1.908 70 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 70 A C 1.880 179.283 177.584 -0.301 0.000 1.181 70 A CA 1.412 53.035 52.037 -0.690 0.000 0.627 70 A CB -0.346 17.825 19.000 -1.382 0.000 0.818 70 A HN 0.682 nan 8.150 nan 0.000 0.445 71 E N -0.431 119.623 120.200 -0.243 0.000 2.110 71 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 71 E C 2.294 178.838 176.600 -0.094 0.000 0.988 71 E CA 0.920 57.230 56.400 -0.150 0.000 0.804 71 E CB -0.287 29.340 29.700 -0.122 0.000 0.745 71 E HN 0.641 nan 8.360 nan 0.000 0.458 72 A N 0.952 123.734 122.820 -0.063 0.000 1.933 72 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 72 A C 2.106 179.693 177.584 0.004 0.000 1.175 72 A CA 1.160 53.186 52.037 -0.017 0.000 0.628 72 A CB -0.219 18.790 19.000 0.015 0.000 0.814 72 A HN 0.114 nan 8.150 nan 0.000 0.444 73 M N -0.531 119.081 119.600 0.020 0.000 2.156 73 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 73 M C 2.183 178.437 176.300 -0.077 0.000 1.067 73 M CA 1.881 57.223 55.300 0.071 0.000 1.131 73 M CB -1.910 30.791 32.600 0.169 0.000 1.368 73 M HN 0.420 nan 8.290 nan 0.000 0.416 74 T N 1.280 115.770 114.554 -0.107 0.000 2.720 74 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 74 T C 1.879 176.474 174.700 -0.176 0.000 1.037 74 T CA 1.701 63.703 62.100 -0.164 0.000 1.144 74 T CB -0.311 68.478 68.868 -0.131 0.000 0.864 74 T HN 0.478 nan 8.240 nan 0.000 0.444 75 A N 1.280 124.031 122.820 -0.116 0.000 1.930 75 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 75 A C 2.633 180.161 177.584 -0.092 0.000 1.175 75 A CA 1.676 53.659 52.037 -0.091 0.000 0.627 75 A CB -1.000 17.967 19.000 -0.054 0.000 0.815 75 A HN 0.501 nan 8.150 nan 0.000 0.443 76 A N -0.049 122.728 122.820 -0.071 0.000 1.902 76 A HA 0.163 4.482 4.320 -0.000 0.000 0.217 76 A C 2.482 179.978 177.584 -0.147 0.000 1.181 76 A CA 2.012 54.050 52.037 0.001 0.000 0.623 76 A CB -0.944 18.160 19.000 0.174 0.000 0.818 76 A HN 1.013 nan 8.150 nan 0.000 0.443 77 A N -0.171 122.269 122.820 -0.633 0.000 1.902 77 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 77 A C 2.494 179.854 177.584 -0.372 0.000 1.181 77 A CA 2.009 53.416 52.037 -1.049 0.000 0.623 77 A CB -0.959 17.285 19.000 -1.260 0.000 0.818 77 A HN 1.018 nan 8.150 nan 0.000 0.443 78 A N -0.278 122.392 122.820 -0.251 0.000 1.902 78 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 78 A C 2.038 179.577 177.584 -0.074 0.000 1.181 78 A CA 1.794 53.749 52.037 -0.138 0.000 0.623 78 A CB -0.564 18.370 19.000 -0.110 0.000 0.818 78 A HN 0.680 nan 8.150 nan 0.000 0.443 79 E N -0.079 120.089 120.200 -0.054 0.000 2.085 79 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 79 E C 2.084 178.698 176.600 0.023 0.000 0.994 79 E CA 1.175 57.572 56.400 -0.006 0.000 0.801 79 E CB -0.258 29.448 29.700 0.010 0.000 0.743 79 E HN 0.531 nan 8.360 nan 0.000 0.453 80 A N 1.239 124.092 122.820 0.056 0.000 1.872 80 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 80 A C 1.998 179.626 177.584 0.074 0.000 1.187 80 A CA 1.262 53.370 52.037 0.118 0.000 0.614 80 A CB -0.414 18.764 19.000 0.297 0.000 0.826 80 A HN 0.231 nan 8.150 nan 0.000 0.442 81 E N 0.058 120.278 120.200 0.032 0.000 2.267 81 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 81 E C 2.108 178.709 176.600 0.001 0.000 0.998 81 E CA 1.062 57.467 56.400 0.009 0.000 0.830 81 E CB -0.357 29.325 29.700 -0.031 0.000 0.751 81 E HN 0.603 nan 8.360 nan 0.000 0.491 82 A N 0.611 123.430 122.820 -0.002 0.000 2.067 82 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 82 A C 2.445 180.033 177.584 0.006 0.000 1.156 82 A CA 0.677 52.712 52.037 -0.003 0.000 0.683 82 A CB -0.049 18.946 19.000 -0.008 0.000 0.808 82 A HN 0.107 nan 8.150 nan 0.000 0.455 83 V N -1.317 118.608 119.914 0.018 0.000 2.426 83 V HA 0.389 4.509 4.120 -0.000 0.000 0.242 83 V C 1.093 177.199 176.094 0.021 0.000 1.036 83 V CA 1.352 63.665 62.300 0.021 0.000 1.044 83 V CB -0.568 31.273 31.823 0.030 0.000 0.688 83 V HN 0.704 nan 8.190 nan 0.000 0.462 84 A N -0.498 122.339 122.820 0.028 0.000 2.608 84 A HA 0.700 5.020 4.320 -0.000 0.000 0.292 84 A C -3.149 174.452 177.584 0.029 0.000 1.066 84 A CA -1.150 50.901 52.037 0.023 0.000 0.676 84 A CB 1.037 20.052 19.000 0.026 0.000 1.277 84 A HN 0.055 nan 8.150 nan 0.000 0.413 85 P HA 0.293 nan 4.420 nan 0.000 0.271 85 P C -0.481 176.840 177.300 0.036 0.000 1.220 85 P CA 0.161 63.273 63.100 0.019 0.000 0.768 85 P CB 0.826 32.526 31.700 0.001 0.000 0.848 86 V N 3.680 123.634 119.914 0.066 0.000 2.368 86 V HA 0.078 4.198 4.120 -0.000 0.000 0.266 86 V C 1.541 177.668 176.094 0.054 0.000 1.045 86 V CA 0.368 62.722 62.300 0.089 0.000 0.899 86 V CB 0.488 32.436 31.823 0.208 0.000 1.006 86 V HN 0.687 nan 8.190 nan 0.000 0.470 87 S N 4.591 120.303 115.700 0.019 0.000 2.524 87 S HA 0.410 4.880 4.470 -0.000 0.000 0.215 87 S C 0.252 174.847 174.600 -0.008 0.000 0.986 87 S CA -0.061 58.136 58.200 -0.005 0.000 0.911 87 S CB 0.091 63.276 63.200 -0.025 0.000 0.805 87 S HN 0.497 nan 8.310 nan 0.000 0.501 88 I N 1.681 122.252 120.570 0.002 0.000 2.533 88 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 88 I C -1.526 174.602 176.117 0.018 0.000 1.056 88 I CA -1.034 60.274 61.300 0.013 0.000 1.057 88 I CB 2.324 40.321 38.000 -0.005 0.000 1.240 88 I HN 0.105 nan 8.210 nan 0.000 0.423 89 L N 7.684 128.920 121.223 0.021 0.000 2.385 89 L HA 0.683 5.023 4.340 -0.000 0.000 0.273 89 L C -1.297 175.579 176.870 0.009 0.000 0.990 89 L CA -0.463 54.347 54.840 -0.051 0.000 0.821 89 L CB 1.983 44.005 42.059 -0.061 0.000 1.279 89 L HN 0.315 nan 8.230 nan 0.000 0.412 90 V N 4.521 124.418 119.914 -0.027 0.000 2.350 90 V HA 0.416 4.536 4.120 -0.000 0.000 0.285 90 V C -0.290 175.771 176.094 -0.056 0.000 1.014 90 V CA -0.531 61.757 62.300 -0.020 0.000 0.831 90 V CB 1.267 33.054 31.823 -0.059 0.000 1.000 90 V HN 0.802 nan 8.190 nan 0.000 0.433 91 N N 2.733 121.417 118.700 -0.027 0.000 2.719 91 N HA 0.197 4.937 4.740 -0.000 0.000 0.243 91 N C 0.866 176.362 175.510 -0.024 0.000 1.104 91 N CA -0.138 52.899 53.050 -0.023 0.000 0.981 91 N CB 1.081 39.569 38.487 0.001 0.000 1.290 91 N HN 0.590 nan 8.380 nan 0.000 0.513 92 S N 1.071 116.750 115.700 -0.035 0.000 2.511 92 S HA 0.267 4.737 4.470 -0.000 0.000 0.214 92 S C 0.729 175.321 174.600 -0.013 0.000 0.997 92 S CA -0.465 57.717 58.200 -0.030 0.000 0.908 92 S CB 0.189 63.358 63.200 -0.052 0.000 0.803 92 S HN 0.614 nan 8.310 nan 0.000 0.504 93 A N 0.892 123.707 122.820 -0.008 0.000 2.546 93 A HA 0.577 4.897 4.320 -0.000 0.000 0.243 93 A C 0.635 178.227 177.584 0.013 0.000 1.063 93 A CA 0.601 52.643 52.037 0.008 0.000 0.757 93 A CB -0.403 18.609 19.000 0.020 0.000 0.991 93 A HN 0.679 nan 8.150 nan 0.000 0.503 94 G N 0.558 109.373 108.800 0.026 0.000 2.519 94 G HA2 0.571 4.531 3.960 -0.000 0.000 0.292 94 G HA3 0.571 4.531 3.960 -0.000 0.000 0.292 94 G C -0.908 174.032 174.900 0.067 0.000 1.507 94 G CA -0.088 45.036 45.100 0.040 0.000 0.806 94 G HN 1.591 nan 8.290 nan 0.000 0.523 95 I N -2.034 118.592 120.570 0.092 0.000 3.042 95 I HA 0.974 5.144 4.170 -0.000 0.000 0.310 95 I C -0.303 175.911 176.117 0.162 0.000 1.117 95 I CA -1.603 59.753 61.300 0.094 0.000 1.003 95 I CB 2.508 40.541 38.000 0.056 0.000 1.228 95 I HN 1.020 nan 8.210 nan 0.000 0.443 96 A N 3.305 126.165 122.820 0.067 0.000 2.381 96 A HA 0.862 5.182 4.320 -0.000 0.000 0.299 96 A C -0.969 176.620 177.584 0.009 0.000 1.049 96 A CA -0.749 51.273 52.037 -0.026 0.000 0.715 96 A CB 1.454 20.243 19.000 -0.352 0.000 1.222 96 A HN 0.646 nan 8.150 nan 0.000 0.428 97 R N 2.339 122.883 120.500 0.073 0.000 2.513 97 R HA 0.439 4.779 4.340 -0.000 0.000 0.301 97 R C -1.131 175.289 176.300 0.200 0.000 0.968 97 R CA -0.623 55.548 56.100 0.119 0.000 0.872 97 R CB 1.487 31.859 30.300 0.121 0.000 1.177 97 R HN 0.727 nan 8.270 nan 0.000 0.444 98 L N 5.232 126.542 121.223 0.146 0.000 2.367 98 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 98 L C 0.426 177.441 176.870 0.241 0.000 1.129 98 L CA 0.021 54.946 54.840 0.142 0.000 0.839 98 L CB 0.239 42.352 42.059 0.089 0.000 1.133 98 L HN 0.591 nan 8.230 nan 0.000 0.453 99 H N 0.448 119.610 119.070 0.153 0.000 3.087 99 H HA 0.329 4.885 4.556 -0.000 0.000 0.348 99 H C -1.699 173.748 175.328 0.199 0.000 1.092 99 H CA -1.035 55.106 56.048 0.156 0.000 1.285 99 H CB 1.129 30.979 29.762 0.146 0.000 1.875 99 H HN 0.395 nan 8.280 nan 0.000 0.512 100 D N 1.916 122.423 120.400 0.179 0.000 2.345 100 D HA 0.259 4.899 4.640 -0.000 0.000 0.247 100 D C 1.388 177.752 176.300 0.106 0.000 1.108 100 D CA 0.332 54.395 54.000 0.106 0.000 0.894 100 D CB 1.647 42.514 40.800 0.112 0.000 1.203 100 D HN 0.707 nan 8.370 nan 0.000 0.430 101 A N 2.532 125.356 122.820 0.007 0.000 1.908 101 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 101 A C 1.994 179.615 177.584 0.061 0.000 1.181 101 A CA 1.158 53.238 52.037 0.072 0.000 0.627 101 A CB -0.573 18.409 19.000 -0.031 0.000 0.818 101 A HN 0.632 nan 8.150 nan 0.000 0.445 102 L N -1.304 119.927 121.223 0.013 0.000 2.610 102 L HA 0.011 4.351 4.340 -0.000 0.000 0.232 102 L C 1.364 178.255 176.870 0.036 0.000 1.149 102 L CA 0.597 55.444 54.840 0.010 0.000 0.872 102 L CB -0.128 41.925 42.059 -0.011 0.000 0.992 102 L HN 0.304 nan 8.230 nan 0.000 0.447 103 E N -1.190 119.053 120.200 0.072 0.000 2.548 103 E HA 0.077 4.427 4.350 -0.000 0.000 0.206 103 E C 0.075 176.741 176.600 0.110 0.000 1.005 103 E CA -0.057 56.392 56.400 0.082 0.000 0.951 103 E CB 0.630 30.383 29.700 0.089 0.000 1.035 103 E HN 0.058 nan 8.360 nan 0.000 0.470 104 T N 1.239 115.875 114.554 0.137 0.000 2.834 104 T HA 0.044 4.394 4.350 -0.000 0.000 0.298 104 T C -0.165 174.572 174.700 0.063 0.000 0.966 104 T CA -0.227 61.959 62.100 0.143 0.000 1.141 104 T CB 0.574 69.576 68.868 0.222 0.000 0.905 104 T HN 0.033 nan 8.240 nan 0.000 0.535 105 D N 2.057 122.483 120.400 0.042 0.000 2.351 105 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 105 D C 0.818 177.142 176.300 0.039 0.000 1.137 105 D CA -0.433 53.586 54.000 0.032 0.000 0.879 105 D CB 0.807 41.625 40.800 0.030 0.000 1.181 105 D HN 0.331 nan 8.370 nan 0.000 0.448 106 D N 2.875 123.298 120.400 0.038 0.000 2.190 106 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 106 D C 1.697 178.059 176.300 0.103 0.000 0.992 106 D CA 1.275 55.312 54.000 0.061 0.000 0.854 106 D CB -0.207 40.614 40.800 0.034 0.000 0.936 106 D HN 0.500 nan 8.370 nan 0.000 0.462 107 A N 0.119 122.979 122.820 0.065 0.000 1.968 107 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 107 A C 2.326 179.939 177.584 0.048 0.000 1.169 107 A CA 1.610 53.682 52.037 0.060 0.000 0.638 107 A CB -0.608 18.417 19.000 0.041 0.000 0.812 107 A HN 0.187 nan 8.150 nan 0.000 0.446 108 T N -1.171 113.398 114.554 0.024 0.000 2.701 108 T HA -0.171 4.179 4.350 -0.000 0.000 0.263 108 T C 1.641 176.311 174.700 -0.049 0.000 1.040 108 T CA 1.141 63.218 62.100 -0.037 0.000 1.147 108 T CB -0.359 68.445 68.868 -0.105 0.000 0.865 108 T HN 0.713 nan 8.240 nan 0.000 0.426 109 W N 2.762 123.951 121.300 -0.185 0.000 2.318 109 W HA -0.164 4.496 4.660 -0.000 0.000 0.313 109 W C 2.097 178.588 176.519 -0.047 0.000 1.221 109 W CA 1.343 58.613 57.345 -0.125 0.000 1.266 109 W CB -0.356 29.054 29.460 -0.084 0.000 1.150 109 W HN 0.234 nan 8.180 nan 0.000 0.496 110 R N -0.092 120.508 120.500 0.167 0.000 2.092 110 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 110 R C 2.382 178.675 176.300 -0.012 0.000 1.119 110 R CA 1.561 57.715 56.100 0.091 0.000 0.970 110 R CB -0.886 29.500 30.300 0.144 0.000 0.864 110 R HN 0.332 nan 8.270 nan 0.000 0.440 111 Q N 0.846 120.641 119.800 -0.009 0.000 2.096 111 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 111 Q C 1.973 177.944 176.000 -0.048 0.000 0.982 111 Q CA 1.544 57.341 55.803 -0.010 0.000 0.850 111 Q CB 0.187 28.927 28.738 0.003 0.000 0.901 111 Q HN 0.190 nan 8.270 nan 0.000 0.422 112 V N 0.549 120.397 119.914 -0.110 0.000 2.379 112 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 112 V C 2.443 178.422 176.094 -0.191 0.000 1.044 112 V CA 1.242 63.464 62.300 -0.129 0.000 1.036 112 V CB -0.418 31.318 31.823 -0.144 0.000 0.664 112 V HN 0.431 nan 8.190 nan 0.000 0.453 113 M N 0.090 119.513 119.600 -0.294 0.000 2.080 113 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 113 M C 2.422 178.631 176.300 -0.152 0.000 1.068 113 M CA 2.321 57.459 55.300 -0.271 0.000 1.109 113 M CB -1.420 31.010 32.600 -0.284 0.000 1.342 113 M HN 0.408 nan 8.290 nan 0.000 0.405 114 A N -0.376 122.393 122.820 -0.084 0.000 1.902 114 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 114 A C 2.406 179.978 177.584 -0.021 0.000 1.181 114 A CA 1.851 53.877 52.037 -0.017 0.000 0.623 114 A CB -0.877 18.154 19.000 0.052 0.000 0.818 114 A HN 0.314 nan 8.150 nan 0.000 0.443 115 V N 0.609 120.510 119.914 -0.021 0.000 2.283 115 V HA -0.182 3.938 4.120 -0.000 0.000 0.243 115 V C 2.117 178.185 176.094 -0.045 0.000 1.039 115 V CA 2.068 64.366 62.300 -0.003 0.000 1.016 115 V CB -0.973 30.857 31.823 0.011 0.000 0.650 115 V HN 0.513 nan 8.190 nan 0.000 0.449 116 N N -0.695 117.955 118.700 -0.083 0.000 2.396 116 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 116 N C 1.309 176.738 175.510 -0.134 0.000 1.028 116 N CA 1.199 54.183 53.050 -0.111 0.000 0.893 116 N CB 0.586 38.972 38.487 -0.167 0.000 0.967 116 N HN 0.399 nan 8.380 nan 0.000 0.440 117 V N -0.510 119.309 119.914 -0.158 0.000 3.165 117 V HA 0.055 4.175 4.120 -0.000 0.000 0.231 117 V C 0.653 176.608 176.094 -0.233 0.000 1.365 117 V CA 0.408 62.605 62.300 -0.171 0.000 1.286 117 V CB 0.109 31.822 31.823 -0.183 0.000 1.081 117 V HN -0.111 nan 8.190 nan 0.000 0.477 118 D N 1.260 121.480 120.400 -0.299 0.000 2.104 118 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 118 D C 1.982 177.837 176.300 -0.742 0.000 0.994 118 D CA 1.874 55.506 54.000 -0.613 0.000 0.830 118 D CB -0.676 39.835 40.800 -0.481 0.000 0.959 118 D HN 0.550 nan 8.370 nan 0.000 0.452 119 G N 0.646 109.273 108.800 -0.288 0.000 2.422 119 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 119 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 119 G C 1.558 176.449 174.900 -0.015 0.000 1.140 119 G CA 0.671 45.746 45.100 -0.041 0.000 0.775 119 G HN 0.216 nan 8.290 nan 0.000 0.545 120 M N -0.685 118.880 119.600 -0.057 0.000 2.117 120 M HA 0.044 4.524 4.480 -0.000 0.000 0.262 120 M C 2.227 178.542 176.300 0.026 0.000 1.065 120 M CA 1.343 56.642 55.300 -0.003 0.000 1.114 120 M CB -0.175 32.410 32.600 -0.025 0.000 1.361 120 M HN 0.207 nan 8.290 nan 0.000 0.408 121 F N -0.002 119.821 119.950 -0.212 0.000 2.102 121 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 121 F C 1.462 177.295 175.800 0.056 0.000 1.105 121 F CA 1.761 59.655 58.000 -0.178 0.000 1.239 121 F CB -0.732 38.033 39.000 -0.392 0.000 0.991 121 F HN 0.247 nan 8.300 nan 0.000 0.474 122 W N -0.063 121.240 121.300 0.005 0.000 2.358 122 W HA -0.122 4.538 4.660 -0.000 0.000 0.303 122 W C 2.589 179.070 176.519 -0.063 0.000 1.208 122 W CA 0.628 57.925 57.345 -0.080 0.000 1.274 122 W CB -0.772 28.713 29.460 0.043 0.000 1.138 122 W HN 0.069 nan 8.180 nan 0.000 0.515 123 A N 0.110 123.090 122.820 0.267 0.000 1.898 123 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 123 A C 1.973 179.733 177.584 0.293 0.000 1.181 123 A CA 1.999 54.222 52.037 0.309 0.000 0.620 123 A CB -0.996 18.151 19.000 0.244 0.000 0.819 123 A HN 0.174 nan 8.150 nan 0.000 0.442 124 S N -0.935 114.854 115.700 0.149 0.000 2.383 124 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 124 S C 2.057 176.774 174.600 0.196 0.000 1.026 124 S CA 1.142 59.458 58.200 0.193 0.000 0.981 124 S CB -0.289 63.003 63.200 0.153 0.000 0.818 124 S HN 0.648 nan 8.310 nan 0.000 0.472 125 R N 1.303 121.765 120.500 -0.064 0.000 2.073 125 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 125 R C 2.359 178.653 176.300 -0.010 0.000 1.134 125 R CA 1.360 57.418 56.100 -0.071 0.000 0.952 125 R CB -0.464 29.613 30.300 -0.372 0.000 0.850 125 R HN 0.377 nan 8.270 nan 0.000 0.433 126 A N 0.244 123.056 122.820 -0.013 0.000 1.855 126 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 126 A C 1.940 179.397 177.584 -0.211 0.000 1.191 126 A CA 1.258 53.215 52.037 -0.133 0.000 0.613 126 A CB -0.705 18.190 19.000 -0.175 0.000 0.829 126 A HN 0.386 nan 8.150 nan 0.000 0.442 127 F N 0.098 120.040 119.950 -0.014 0.000 2.367 127 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 127 F C 2.561 178.314 175.800 -0.077 0.000 1.094 127 F CA 0.741 58.724 58.000 -0.028 0.000 1.409 127 F CB -0.469 38.533 39.000 0.003 0.000 1.064 127 F HN 0.293 nan 8.300 nan 0.000 0.528 128 G N -0.313 108.527 108.800 0.067 0.000 2.471 128 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 128 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 128 G C 1.730 176.390 174.900 -0.400 0.000 1.125 128 G CA 0.417 45.391 45.100 -0.211 0.000 0.775 128 G HN 0.216 nan 8.290 nan 0.000 0.548 129 R N 0.494 120.851 120.500 -0.238 0.000 2.080 129 R HA -0.059 4.281 4.340 -0.000 0.000 0.236 129 R C 2.826 179.001 176.300 -0.208 0.000 1.137 129 R CA 1.730 57.696 56.100 -0.224 0.000 0.943 129 R CB -0.392 29.825 30.300 -0.138 0.000 0.846 129 R HN 0.261 nan 8.270 nan 0.000 0.431 130 A N 0.356 123.085 122.820 -0.151 0.000 1.969 130 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 130 A C 2.175 179.683 177.584 -0.127 0.000 1.169 130 A CA 1.466 53.434 52.037 -0.115 0.000 0.635 130 A CB -0.372 18.582 19.000 -0.076 0.000 0.810 130 A HN 0.373 nan 8.150 nan 0.000 0.445 131 M N -0.987 118.518 119.600 -0.158 0.000 2.099 131 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 131 M C 2.103 178.271 176.300 -0.220 0.000 1.067 131 M CA 1.375 56.580 55.300 -0.160 0.000 1.124 131 M CB -0.459 32.044 32.600 -0.162 0.000 1.353 131 M HN 0.223 nan 8.290 nan 0.000 0.410 132 V N 0.582 120.276 119.914 -0.366 0.000 2.407 132 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 132 V C 2.643 178.613 176.094 -0.208 0.000 1.055 132 V CA 1.967 64.043 62.300 -0.374 0.000 1.049 132 V CB -1.185 30.264 31.823 -0.623 0.000 0.662 132 V HN 0.520 nan 8.190 nan 0.000 0.455 133 A N -0.149 122.567 122.820 -0.173 0.000 1.902 133 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 133 A C 2.356 179.889 177.584 -0.085 0.000 1.181 133 A CA 1.773 53.743 52.037 -0.111 0.000 0.623 133 A CB -0.478 18.464 19.000 -0.095 0.000 0.818 133 A HN 0.508 nan 8.150 nan 0.000 0.443 134 R N -1.617 118.831 120.500 -0.088 0.000 2.236 134 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 134 R C 1.250 177.514 176.300 -0.060 0.000 1.036 134 R CA 0.573 56.634 56.100 -0.065 0.000 1.001 134 R CB -0.211 30.054 30.300 -0.058 0.000 0.896 134 R HN 0.737 nan 8.270 nan 0.000 0.464 135 G N 0.328 109.083 108.800 -0.076 0.000 2.182 135 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 135 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 135 G C -0.234 174.637 174.900 -0.048 0.000 1.042 135 G CA 0.163 45.228 45.100 -0.058 0.000 0.775 135 G HN 0.594 nan 8.290 nan 0.000 0.501 136 A N -1.577 121.208 122.820 -0.060 0.000 2.577 136 A HA 1.110 5.430 4.320 -0.000 0.000 0.297 136 A C 0.207 177.761 177.584 -0.050 0.000 1.060 136 A CA 0.525 52.535 52.037 -0.044 0.000 0.697 136 A CB 1.302 20.278 19.000 -0.040 0.000 1.281 136 A HN 2.344 nan 8.150 nan 0.000 0.402 137 G N -0.872 107.908 108.800 -0.033 0.000 2.325 137 G HA2 0.808 4.768 3.960 -0.000 0.000 0.297 137 G HA3 0.808 4.768 3.960 -0.000 0.000 0.297 137 G C -1.039 173.859 174.900 -0.003 0.000 1.448 137 G CA 0.338 45.424 45.100 -0.024 0.000 0.838 137 G HN 2.295 nan 8.290 nan 0.000 0.579 138 A N -0.143 122.679 122.820 0.004 0.000 2.427 138 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 138 A C -0.944 176.666 177.584 0.042 0.000 1.036 138 A CA -0.520 51.523 52.037 0.011 0.000 0.701 138 A CB 1.149 20.127 19.000 -0.036 0.000 1.250 138 A HN 0.943 nan 8.150 nan 0.000 0.412 139 I N 2.000 122.610 120.570 0.067 0.000 2.509 139 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 139 I C -0.937 175.215 176.117 0.060 0.000 1.020 139 I CA -1.072 60.277 61.300 0.082 0.000 1.088 139 I CB 2.255 40.336 38.000 0.135 0.000 1.267 139 I HN 0.321 nan 8.210 nan 0.000 0.430 140 V N 5.323 125.275 119.914 0.063 0.000 2.444 140 V HA 0.403 4.523 4.120 -0.000 0.000 0.294 140 V C -0.417 175.696 176.094 0.032 0.000 1.022 140 V CA -0.780 61.551 62.300 0.051 0.000 0.850 140 V CB 1.641 33.518 31.823 0.089 0.000 0.992 140 V HN 0.632 nan 8.190 nan 0.000 0.426 141 N N 4.008 122.718 118.700 0.018 0.000 2.443 141 N HA 0.447 5.187 4.740 -0.000 0.000 0.295 141 N C -0.779 174.734 175.510 0.004 0.000 1.076 141 N CA -0.626 52.430 53.050 0.010 0.000 0.919 141 N CB 2.273 40.766 38.487 0.012 0.000 1.176 141 N HN 0.413 nan 8.380 nan 0.000 0.487 142 L N 2.478 123.701 121.223 -0.000 0.000 2.334 142 L HA 0.272 4.612 4.340 -0.000 0.000 0.286 142 L C 1.439 178.315 176.870 0.011 0.000 1.108 142 L CA 0.172 55.013 54.840 0.001 0.000 0.875 142 L CB -0.429 41.627 42.059 -0.004 0.000 1.246 142 L HN 0.594 nan 8.230 nan 0.000 0.439 143 G N 2.543 111.375 108.800 0.052 0.000 2.624 143 G HA2 0.382 4.342 3.960 -0.000 0.000 0.217 143 G HA3 0.382 4.342 3.960 -0.000 0.000 0.217 143 G C -0.369 174.596 174.900 0.108 0.000 1.506 143 G CA -0.103 45.095 45.100 0.164 0.000 1.072 143 G HN 0.512 nan 8.290 nan 0.000 0.568 144 S N -2.360 113.475 115.700 0.225 0.000 2.578 144 S HA 0.214 4.684 4.470 -0.000 0.000 0.272 144 S C 1.035 175.658 174.600 0.037 0.000 1.145 144 S CA 0.261 58.481 58.200 0.034 0.000 0.835 144 S CB 0.938 64.099 63.200 -0.065 0.000 1.104 144 S HN 0.922 nan 8.310 nan 0.000 0.458 145 M N 1.707 121.260 119.600 -0.078 0.000 2.260 145 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 145 M C 1.295 177.534 176.300 -0.101 0.000 1.066 145 M CA 2.259 57.501 55.300 -0.097 0.000 1.082 145 M CB -0.855 31.601 32.600 -0.240 0.000 1.388 145 M HN 0.359 nan 8.290 nan 0.000 0.419 146 S N 0.841 116.460 115.700 -0.134 0.000 2.555 146 S HA 0.075 4.545 4.470 -0.000 0.000 0.230 146 S C 1.779 176.266 174.600 -0.189 0.000 0.978 146 S CA 0.842 58.980 58.200 -0.104 0.000 0.934 146 S CB -0.427 62.793 63.200 0.033 0.000 0.766 146 S HN 0.809 nan 8.310 nan 0.000 0.533 147 G N 0.600 109.218 108.800 -0.304 0.000 2.880 147 G HA2 0.023 3.983 3.960 -0.000 0.000 0.209 147 G HA3 0.023 3.983 3.960 -0.000 0.000 0.209 147 G C 1.074 175.833 174.900 -0.235 0.000 1.157 147 G CA 0.583 45.344 45.100 -0.565 0.000 0.779 147 G HN 0.481 nan 8.290 nan 0.000 0.539 148 T N 0.245 114.775 114.554 -0.040 0.000 3.085 148 T HA 0.296 4.646 4.350 -0.000 0.000 0.241 148 T C 0.584 175.304 174.700 0.034 0.000 0.988 148 T CA 0.719 62.845 62.100 0.043 0.000 1.117 148 T CB 0.232 69.157 68.868 0.095 0.000 0.978 148 T HN 0.294 nan 8.240 nan 0.000 0.454 149 I N -1.067 119.522 120.570 0.032 0.000 3.445 149 I HA 0.790 4.960 4.170 -0.000 0.000 0.303 149 I C -1.124 175.021 176.117 0.047 0.000 1.129 149 I CA -1.768 59.572 61.300 0.067 0.000 0.989 149 I CB 0.993 39.076 38.000 0.138 0.000 1.314 149 I HN -0.248 nan 8.210 nan 0.000 0.488 150 V N 2.476 122.442 119.914 0.087 0.000 2.495 150 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 150 V C 0.036 176.194 176.094 0.107 0.000 1.031 150 V CA -0.739 61.615 62.300 0.091 0.000 0.871 150 V CB 1.150 33.043 31.823 0.115 0.000 0.988 150 V HN 0.766 nan 8.190 nan 0.000 0.432 151 N N 3.507 122.243 118.700 0.060 0.000 2.371 151 N HA 0.326 5.066 4.740 -0.000 0.000 0.243 151 N C -0.253 175.338 175.510 0.135 0.000 1.287 151 N CA -0.155 52.925 53.050 0.050 0.000 0.911 151 N CB 1.091 39.565 38.487 -0.022 0.000 1.142 151 N HN 0.559 nan 8.380 nan 0.000 0.451 152 R N 1.028 121.644 120.500 0.194 0.000 2.651 152 R HA 0.265 4.605 4.340 -0.000 0.000 0.278 152 R C -2.289 174.170 176.300 0.267 0.000 1.010 152 R CA -1.420 54.782 56.100 0.170 0.000 0.896 152 R CB 2.105 32.520 30.300 0.192 0.000 1.211 152 R HN 0.317 nan 8.270 nan 0.000 0.456 153 P HA -0.007 nan 4.420 nan 0.000 0.257 153 P C -0.493 176.561 177.300 -0.411 0.000 1.241 153 P CA 0.188 63.221 63.100 -0.111 0.000 0.816 153 P CB 0.459 32.106 31.700 -0.089 0.000 1.150 154 Q N 0.973 120.663 119.800 -0.184 0.000 2.394 154 Q HA 0.161 4.501 4.340 -0.000 0.000 0.248 154 Q C -1.023 174.763 176.000 -0.356 0.000 0.992 154 Q CA 0.072 55.712 55.803 -0.270 0.000 0.888 154 Q CB 0.359 29.115 28.738 0.031 0.000 1.257 154 Q HN 0.115 nan 8.270 nan 0.000 0.462 155 F N -0.073 119.897 119.950 0.033 0.000 2.443 155 F HA 0.633 5.160 4.527 -0.000 0.000 0.335 155 F C 0.260 175.985 175.800 -0.125 0.000 1.104 155 F CA -0.841 57.139 58.000 -0.033 0.000 1.013 155 F CB 2.165 41.137 39.000 -0.046 0.000 1.136 155 F HN 0.738 nan 8.300 nan 0.000 0.470 156 A N 1.058 123.905 122.820 0.045 0.000 3.411 156 A HA 0.274 4.594 4.320 -0.000 0.000 0.238 156 A C 0.756 178.344 177.584 0.007 0.000 1.140 156 A CA -0.126 51.840 52.037 -0.119 0.000 0.980 156 A CB -0.524 18.501 19.000 0.042 0.000 1.371 156 A HN 0.748 nan 8.150 nan 0.000 0.700 157 S N 0.269 115.934 115.700 -0.059 0.000 2.400 157 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 157 S C 2.062 176.818 174.600 0.261 0.000 1.025 157 S CA 2.062 60.388 58.200 0.209 0.000 0.993 157 S CB -0.688 62.699 63.200 0.311 0.000 0.808 157 S HN 1.546 nan 8.310 nan 0.000 0.478 158 S N 0.590 116.475 115.700 0.308 0.000 2.383 158 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 158 S C 1.724 176.197 174.600 -0.211 0.000 1.026 158 S CA 0.903 58.857 58.200 -0.409 0.000 0.981 158 S CB -1.069 61.876 63.200 -0.425 0.000 0.818 158 S HN 0.604 nan 8.310 nan 0.000 0.472 159 Y N 2.288 122.536 120.300 -0.086 0.000 2.200 159 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 159 Y C 2.439 178.267 175.900 -0.121 0.000 1.137 159 Y CA 1.647 59.685 58.100 -0.103 0.000 1.163 159 Y CB -0.312 38.124 38.460 -0.040 0.000 0.988 159 Y HN 0.123 nan 8.280 nan 0.000 0.518 160 M N -0.112 119.504 119.600 0.027 0.000 2.086 160 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 160 M C 2.471 178.684 176.300 -0.146 0.000 1.067 160 M CA 1.726 56.993 55.300 -0.054 0.000 1.116 160 M CB -1.965 30.662 32.600 0.044 0.000 1.348 160 M HN 0.411 nan 8.290 nan 0.000 0.407 161 A N 0.762 123.522 122.820 -0.100 0.000 1.930 161 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 161 A C 2.485 179.942 177.584 -0.211 0.000 1.175 161 A CA 2.307 54.286 52.037 -0.097 0.000 0.627 161 A CB -0.907 18.102 19.000 0.015 0.000 0.815 161 A HN 0.623 nan 8.150 nan 0.000 0.443 162 S N -0.287 115.223 115.700 -0.316 0.000 2.382 162 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 162 S C 1.830 176.218 174.600 -0.354 0.000 1.027 162 S CA 1.392 59.389 58.200 -0.337 0.000 0.991 162 S CB -0.228 62.752 63.200 -0.367 0.000 0.823 162 S HN 0.434 nan 8.310 nan 0.000 0.469 163 K N 1.308 121.433 120.400 -0.458 0.000 2.167 163 K HA 0.160 4.480 4.320 -0.000 0.000 0.203 163 K C 2.390 178.653 176.600 -0.562 0.000 1.052 163 K CA 1.057 57.033 56.287 -0.519 0.000 0.956 163 K CB -1.277 30.857 32.500 -0.611 0.000 0.735 163 K HN 0.527 nan 8.250 nan 0.000 0.451 164 G N 1.461 110.019 108.800 -0.402 0.000 2.440 164 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 164 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 164 G C 1.697 176.475 174.900 -0.204 0.000 1.154 164 G CA 1.216 46.139 45.100 -0.296 0.000 0.767 164 G HN 0.365 nan 8.290 nan 0.000 0.552 165 A N 0.053 122.763 122.820 -0.184 0.000 1.930 165 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 165 A C 2.601 180.114 177.584 -0.118 0.000 1.175 165 A CA 1.694 53.648 52.037 -0.138 0.000 0.627 165 A CB -0.587 18.324 19.000 -0.148 0.000 0.815 165 A HN 0.248 nan 8.150 nan 0.000 0.443 166 V N -0.115 119.717 119.914 -0.137 0.000 2.287 166 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 166 V C 2.306 178.442 176.094 0.070 0.000 1.053 166 V CA 2.351 64.622 62.300 -0.048 0.000 1.027 166 V CB -1.176 30.616 31.823 -0.051 0.000 0.646 166 V HN 0.730 nan 8.190 nan 0.000 0.447 167 H N -1.067 117.946 119.070 -0.096 0.000 2.389 167 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 167 H C 2.471 177.755 175.328 -0.072 0.000 1.081 167 H CA 1.202 57.205 56.048 -0.076 0.000 1.345 167 H CB 0.194 29.915 29.762 -0.070 0.000 1.393 167 H HN 0.370 nan 8.280 nan 0.000 0.520 168 Q N 0.522 120.352 119.800 0.050 0.000 2.245 168 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 168 Q C 2.427 178.399 176.000 -0.047 0.000 0.955 168 Q CA 0.370 56.166 55.803 -0.012 0.000 0.870 168 Q CB -0.132 28.585 28.738 -0.036 0.000 0.945 168 Q HN 0.336 nan 8.270 nan 0.000 0.461 169 L N 0.757 121.948 121.223 -0.054 0.000 2.046 169 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 169 L C 2.021 178.851 176.870 -0.066 0.000 1.077 169 L CA 1.912 56.711 54.840 -0.068 0.000 0.747 169 L CB -0.991 41.036 42.059 -0.053 0.000 0.896 169 L HN 0.079 nan 8.230 nan 0.000 0.432 170 T N -0.223 114.308 114.554 -0.038 0.000 2.635 170 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 170 T C 1.999 176.656 174.700 -0.071 0.000 1.040 170 T CA 2.042 64.115 62.100 -0.044 0.000 1.156 170 T CB -0.219 68.632 68.868 -0.030 0.000 0.863 170 T HN 0.369 nan 8.240 nan 0.000 0.430 171 R N 0.810 121.273 120.500 -0.063 0.000 2.092 171 R HA 0.088 4.428 4.340 -0.000 0.000 0.231 171 R C 2.800 179.040 176.300 -0.099 0.000 1.119 171 R CA 1.162 57.220 56.100 -0.071 0.000 0.970 171 R CB -0.430 29.839 30.300 -0.051 0.000 0.864 171 R HN 0.360 nan 8.270 nan 0.000 0.440 172 A N 1.109 123.861 122.820 -0.114 0.000 1.902 172 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 172 A C 2.122 179.559 177.584 -0.244 0.000 1.181 172 A CA 1.139 53.087 52.037 -0.148 0.000 0.623 172 A CB -0.455 18.460 19.000 -0.142 0.000 0.818 172 A HN 0.172 nan 8.150 nan 0.000 0.443 173 L N -0.986 120.050 121.223 -0.310 0.000 2.156 173 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 173 L C 3.065 179.704 176.870 -0.386 0.000 1.095 173 L CA 0.786 55.255 54.840 -0.619 0.000 0.770 173 L CB -0.606 41.025 42.059 -0.713 0.000 0.914 173 L HN 0.432 nan 8.230 nan 0.000 0.439 174 A N 0.502 123.219 122.820 -0.171 0.000 1.908 174 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 174 A C 2.547 180.097 177.584 -0.056 0.000 1.181 174 A CA 1.934 53.935 52.037 -0.060 0.000 0.627 174 A CB -0.652 18.315 19.000 -0.055 0.000 0.818 174 A HN 0.396 nan 8.150 nan 0.000 0.445 175 A N -0.633 122.132 122.820 -0.092 0.000 1.898 175 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 175 A C 2.028 179.583 177.584 -0.048 0.000 1.181 175 A CA 1.770 53.770 52.037 -0.061 0.000 0.620 175 A CB -0.478 18.482 19.000 -0.067 0.000 0.819 175 A HN 0.663 nan 8.150 nan 0.000 0.442 176 E N -1.820 118.301 120.200 -0.132 0.000 2.208 176 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 176 E C 0.975 177.642 176.600 0.112 0.000 0.988 176 E CA 0.914 57.255 56.400 -0.097 0.000 0.828 176 E CB -0.041 29.478 29.700 -0.303 0.000 0.763 176 E HN 0.776 nan 8.360 nan 0.000 0.478 177 W N -0.664 120.645 121.300 0.015 0.000 3.127 177 W HA 0.455 5.115 4.660 -0.000 0.000 0.344 177 W C 1.593 178.113 176.519 0.002 0.000 1.151 177 W CA -0.134 57.218 57.345 0.011 0.000 1.765 177 W CB -0.296 29.172 29.460 0.014 0.000 1.085 177 W HN 0.126 nan 8.180 nan 0.000 0.596 178 A N 0.629 123.556 122.820 0.179 0.000 1.933 178 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 178 A C 2.341 179.978 177.584 0.088 0.000 1.175 178 A CA 2.136 54.233 52.037 0.101 0.000 0.628 178 A CB -1.091 17.935 19.000 0.044 0.000 0.814 178 A HN 0.210 nan 8.150 nan 0.000 0.444 179 G N -1.214 107.641 108.800 0.091 0.000 2.598 179 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 179 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 179 G C 1.402 176.338 174.900 0.060 0.000 1.131 179 G CA 0.391 45.532 45.100 0.068 0.000 0.785 179 G HN 0.555 nan 8.290 nan 0.000 0.539 180 R N -0.535 120.010 120.500 0.075 0.000 2.507 180 R HA 0.314 4.653 4.340 -0.000 0.000 0.298 180 R C 1.469 177.776 176.300 0.013 0.000 0.999 180 R CA 0.367 56.486 56.100 0.032 0.000 1.082 180 R CB 0.510 30.814 30.300 0.007 0.000 1.246 180 R HN 0.239 nan 8.270 nan 0.000 0.553 181 G N 0.601 109.423 108.800 0.038 0.000 2.143 181 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 181 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 181 G C -0.005 174.911 174.900 0.025 0.000 0.981 181 G CA 0.020 45.133 45.100 0.021 0.000 0.665 181 G HN 0.153 nan 8.290 nan 0.000 0.528 182 V N 1.632 121.586 119.914 0.067 0.000 2.357 182 V HA 0.490 4.609 4.120 -0.000 0.000 0.284 182 V C 0.856 177.037 176.094 0.145 0.000 1.018 182 V CA -0.872 61.483 62.300 0.091 0.000 0.841 182 V CB 1.251 33.130 31.823 0.093 0.000 0.991 182 V HN 0.385 nan 8.190 nan 0.000 0.437 183 R N 3.167 123.715 120.500 0.080 0.000 2.490 183 R HA 0.713 5.053 4.340 -0.000 0.000 0.278 183 R C -1.121 175.224 176.300 0.075 0.000 1.069 183 R CA -0.480 55.651 56.100 0.051 0.000 1.080 183 R CB 1.568 31.865 30.300 -0.005 0.000 1.030 183 R HN 0.503 nan 8.270 nan 0.000 0.491 184 V N 3.180 123.124 119.914 0.049 0.000 2.567 184 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 184 V C -0.639 175.454 176.094 -0.003 0.000 1.047 184 V CA -0.942 61.386 62.300 0.047 0.000 0.880 184 V CB 1.647 33.502 31.823 0.053 0.000 1.009 184 V HN 0.804 nan 8.190 nan 0.000 0.429 185 N N 2.068 120.764 118.700 -0.007 0.000 2.571 185 N HA 0.880 5.620 4.740 -0.000 0.000 0.273 185 N C -0.797 174.695 175.510 -0.030 0.000 1.340 185 N CA -0.453 52.579 53.050 -0.030 0.000 0.789 185 N CB 2.828 41.296 38.487 -0.032 0.000 1.514 185 N HN 0.792 nan 8.380 nan 0.000 0.499 186 A N 0.749 123.531 122.820 -0.064 0.000 2.401 186 A HA 0.694 5.014 4.320 -0.000 0.000 0.310 186 A C -0.774 176.759 177.584 -0.085 0.000 1.075 186 A CA -0.573 51.417 52.037 -0.079 0.000 0.746 186 A CB 0.939 19.851 19.000 -0.147 0.000 1.277 186 A HN 0.522 nan 8.150 nan 0.000 0.425 187 L N 1.108 122.304 121.223 -0.046 0.000 2.375 187 L HA 0.609 4.948 4.340 -0.000 0.000 0.271 187 L C 0.625 177.462 176.870 -0.055 0.000 1.107 187 L CA -0.380 54.439 54.840 -0.035 0.000 0.806 187 L CB 1.737 43.798 42.059 0.003 0.000 1.146 187 L HN 0.809 nan 8.230 nan 0.000 0.447 188 A N 3.996 126.782 122.820 -0.057 0.000 2.938 188 A HA 0.605 4.925 4.320 -0.000 0.000 0.344 188 A C -2.538 175.027 177.584 -0.031 0.000 1.142 188 A CA -1.391 50.636 52.037 -0.016 0.000 0.841 188 A CB -0.070 18.912 19.000 -0.031 0.000 1.083 188 A HN 0.332 nan 8.150 nan 0.000 0.479 189 P HA 0.313 nan 4.420 nan 0.000 0.274 189 P C 0.960 178.171 177.300 -0.149 0.000 1.231 189 P CA 0.232 63.294 63.100 -0.063 0.000 0.790 189 P CB 1.111 32.787 31.700 -0.041 0.000 0.951 190 G N 0.715 109.419 108.800 -0.160 0.000 2.486 190 G HA2 0.135 4.095 3.960 -0.000 0.000 0.272 190 G HA3 0.135 4.095 3.960 -0.000 0.000 0.272 190 G C -0.841 173.878 174.900 -0.302 0.000 1.426 190 G CA -0.272 44.640 45.100 -0.314 0.000 1.058 190 G HN 0.328 nan 8.290 nan 0.000 0.531 191 Y N -1.141 119.046 120.300 -0.189 0.000 2.511 191 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 191 Y C 0.680 176.586 175.900 0.010 0.000 1.177 191 Y CA 0.087 58.103 58.100 -0.141 0.000 1.422 191 Y CB 0.988 39.397 38.460 -0.085 0.000 1.271 191 Y HN 0.080 nan 8.280 nan 0.000 0.550 192 V N 2.334 122.361 119.914 0.189 0.000 2.735 192 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 192 V C -0.282 175.902 176.094 0.150 0.000 1.061 192 V CA -1.515 60.869 62.300 0.139 0.000 0.913 192 V CB 1.843 33.707 31.823 0.069 0.000 1.005 192 V HN 0.850 nan 8.190 nan 0.000 0.428 193 A N 3.310 126.205 122.820 0.125 0.000 2.671 193 A HA 0.621 4.940 4.320 -0.000 0.000 0.306 193 A C 0.524 178.139 177.584 0.052 0.000 1.473 193 A CA 0.295 52.387 52.037 0.091 0.000 1.155 193 A CB -0.600 18.447 19.000 0.079 0.000 1.123 193 A HN 1.074 nan 8.150 nan 0.000 0.545 194 T N -1.666 112.917 114.554 0.049 0.000 2.838 194 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 194 T C 0.708 175.419 174.700 0.018 0.000 1.113 194 T CA -0.192 61.925 62.100 0.028 0.000 1.008 194 T CB 1.179 70.064 68.868 0.029 0.000 1.259 194 T HN 0.254 nan 8.240 nan 0.000 0.520 195 E N 0.277 120.482 120.200 0.008 0.000 2.160 195 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 195 E C 2.012 178.618 176.600 0.010 0.000 0.991 195 E CA 1.829 58.230 56.400 0.002 0.000 0.810 195 E CB -0.510 29.190 29.700 0.000 0.000 0.742 195 E HN 0.688 nan 8.360 nan 0.000 0.466 196 M N -0.182 119.431 119.600 0.021 0.000 2.108 196 M HA -0.204 4.276 4.480 -0.000 0.000 0.257 196 M C 1.612 177.935 176.300 0.038 0.000 1.071 196 M CA 2.527 57.842 55.300 0.026 0.000 1.093 196 M CB -0.244 32.375 32.600 0.031 0.000 1.345 196 M HN 0.260 nan 8.290 nan 0.000 0.403 197 T N -2.112 112.482 114.554 0.067 0.000 3.054 197 T HA 0.117 4.467 4.350 -0.000 0.000 0.255 197 T C 1.272 175.989 174.700 0.028 0.000 1.035 197 T CA 0.061 62.234 62.100 0.123 0.000 0.941 197 T CB -0.124 68.902 68.868 0.263 0.000 1.026 197 T HN 0.387 nan 8.240 nan 0.000 0.533 198 L N 1.838 123.049 121.223 -0.021 0.000 2.012 198 L HA 0.075 4.415 4.340 -0.000 0.000 0.210 198 L C 2.350 179.140 176.870 -0.132 0.000 1.073 198 L CA 1.805 56.592 54.840 -0.088 0.000 0.748 198 L CB -0.543 41.479 42.059 -0.062 0.000 0.891 198 L HN 0.091 nan 8.230 nan 0.000 0.431 199 K N -1.023 119.324 120.400 -0.088 0.000 2.057 199 K HA -0.169 4.150 4.320 -0.000 0.000 0.207 199 K C 2.069 178.577 176.600 -0.152 0.000 1.049 199 K CA 1.989 58.216 56.287 -0.101 0.000 0.931 199 K CB -0.277 32.189 32.500 -0.057 0.000 0.714 199 K HN 0.417 nan 8.250 nan 0.000 0.440 200 M N 0.028 119.544 119.600 -0.140 0.000 2.200 200 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 200 M C 1.984 177.950 176.300 -0.556 0.000 1.066 200 M CA 1.364 56.517 55.300 -0.245 0.000 1.127 200 M CB -0.133 32.455 32.600 -0.021 0.000 1.379 200 M HN 0.049 nan 8.290 nan 0.000 0.420 201 R N 0.267 120.417 120.500 -0.584 0.000 2.189 201 R HA -0.098 4.242 4.340 -0.000 0.000 0.223 201 R C 1.102 176.933 176.300 -0.782 0.000 1.092 201 R CA 0.852 56.325 56.100 -1.045 0.000 0.989 201 R CB -0.163 29.518 30.300 -1.032 0.000 0.876 201 R HN 0.485 nan 8.270 nan 0.000 0.457 202 E N 0.306 120.239 120.200 -0.444 0.000 2.437 202 E HA 0.037 4.387 4.350 -0.000 0.000 0.189 202 E C -0.251 176.219 176.600 -0.218 0.000 1.054 202 E CA 0.015 56.245 56.400 -0.284 0.000 0.874 202 E CB 0.421 30.003 29.700 -0.198 0.000 1.011 202 E HN 0.109 nan 8.360 nan 0.000 0.474 203 R N 0.706 121.051 120.500 -0.258 0.000 2.312 203 R HA 0.166 4.506 4.340 -0.000 0.000 0.310 203 R C -2.104 174.083 176.300 -0.188 0.000 1.064 203 R CA -1.817 54.165 56.100 -0.197 0.000 0.983 203 R CB 1.032 31.210 30.300 -0.203 0.000 1.139 203 R HN -0.068 nan 8.270 nan 0.000 0.536 204 P HA -0.239 nan 4.420 nan 0.000 0.216 204 P C 0.517 177.754 177.300 -0.104 0.000 1.150 204 P CA 1.337 64.395 63.100 -0.071 0.000 0.843 204 P CB 0.318 31.989 31.700 -0.048 0.000 0.787 205 E N -0.725 119.410 120.200 -0.108 0.000 2.265 205 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 205 E C 1.747 178.260 176.600 -0.145 0.000 0.996 205 E CA 0.974 57.312 56.400 -0.102 0.000 0.832 205 E CB -1.051 28.602 29.700 -0.078 0.000 0.756 205 E HN 0.257 nan 8.360 nan 0.000 0.491 206 L N -0.855 120.217 121.223 -0.250 0.000 2.189 206 L HA 0.096 4.436 4.340 -0.000 0.000 0.199 206 L C 2.203 178.638 176.870 -0.725 0.000 1.074 206 L CA 0.326 54.902 54.840 -0.440 0.000 0.783 206 L CB -0.379 41.334 42.059 -0.578 0.000 0.955 206 L HN 0.068 nan 8.230 nan 0.000 0.460 207 F N 1.674 121.092 119.950 -0.886 0.000 2.171 207 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 207 F C 2.370 177.977 175.800 -0.322 0.000 1.090 207 F CA 1.443 58.958 58.000 -0.808 0.000 1.293 207 F CB -0.199 38.464 39.000 -0.562 0.000 1.013 207 F HN 0.095 nan 8.300 nan 0.000 0.486 208 E N -1.135 118.930 120.200 -0.224 0.000 2.106 208 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 208 E C 2.069 178.604 176.600 -0.108 0.000 0.984 208 E CA 1.622 57.907 56.400 -0.191 0.000 0.806 208 E CB -0.302 29.338 29.700 -0.100 0.000 0.750 208 E HN 0.312 nan 8.360 nan 0.000 0.458 209 T N 0.435 114.966 114.554 -0.039 0.000 2.746 209 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 209 T C 1.200 176.065 174.700 0.275 0.000 1.039 209 T CA 1.034 63.197 62.100 0.104 0.000 1.142 209 T CB -0.227 68.734 68.868 0.154 0.000 0.866 209 T HN 0.286 nan 8.240 nan 0.000 0.444 210 W N 1.478 122.742 121.300 -0.060 0.000 2.338 210 W HA 0.095 4.755 4.660 -0.000 0.000 0.304 210 W C 2.062 178.598 176.519 0.029 0.000 1.212 210 W CA 0.048 57.388 57.345 -0.008 0.000 1.264 210 W CB -1.345 27.843 29.460 -0.453 0.000 1.142 210 W HN 0.261 nan 8.180 nan 0.000 0.512 211 L N -0.492 120.744 121.223 0.022 0.000 2.109 211 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 211 L C 2.070 178.990 176.870 0.083 0.000 1.086 211 L CA 1.816 56.632 54.840 -0.041 0.000 0.760 211 L CB -0.955 40.931 42.059 -0.289 0.000 0.910 211 L HN -0.062 nan 8.230 nan 0.000 0.437 212 D N 0.045 120.491 120.400 0.076 0.000 2.178 212 D HA -0.197 4.442 4.640 -0.000 0.000 0.201 212 D C 1.955 178.373 176.300 0.197 0.000 0.980 212 D CA 1.132 55.188 54.000 0.094 0.000 0.842 212 D CB 0.220 41.038 40.800 0.030 0.000 0.948 212 D HN 0.066 nan 8.370 nan 0.000 0.472 213 M N 0.040 119.783 119.600 0.239 0.000 2.495 213 M HA 0.176 4.656 4.480 -0.000 0.000 0.237 213 M C 0.116 176.554 176.300 0.231 0.000 1.131 213 M CA 0.390 55.818 55.300 0.214 0.000 1.032 213 M CB -0.346 32.290 32.600 0.059 0.000 1.513 213 M HN -0.209 nan 8.290 nan 0.000 0.488 214 T N 1.930 116.667 114.554 0.306 0.000 2.758 214 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 214 T C -1.821 172.855 174.700 -0.038 0.000 0.981 214 T CA -1.124 61.078 62.100 0.170 0.000 0.965 214 T CB 2.147 71.173 68.868 0.263 0.000 0.927 214 T HN -0.049 nan 8.240 nan 0.000 0.448 215 P HA -0.037 nan 4.420 nan 0.000 0.215 215 P C 1.406 178.600 177.300 -0.177 0.000 1.153 215 P CA 1.237 63.973 63.100 -0.607 0.000 0.853 215 P CB 0.045 31.206 31.700 -0.898 0.000 0.788 216 M N -2.522 117.008 119.600 -0.117 0.000 2.619 216 M HA 0.133 4.613 4.480 -0.000 0.000 0.251 216 M C 1.127 177.433 176.300 0.011 0.000 1.106 216 M CA 1.029 56.306 55.300 -0.039 0.000 1.086 216 M CB -0.671 31.911 32.600 -0.029 0.000 1.465 216 M HN 0.040 nan 8.290 nan 0.000 0.506 217 G N 2.733 111.554 108.800 0.035 0.000 2.160 217 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 217 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 217 G C 0.033 174.953 174.900 0.033 0.000 1.008 217 G CA 0.701 45.828 45.100 0.046 0.000 0.724 217 G HN 0.614 nan 8.290 nan 0.000 0.514 218 R N -2.119 118.418 120.500 0.061 0.000 2.692 218 R HA 0.671 5.011 4.340 -0.000 0.000 0.269 218 R C -0.102 176.288 176.300 0.149 0.000 1.030 218 R CA -0.594 55.557 56.100 0.085 0.000 0.882 218 R CB 0.253 30.600 30.300 0.077 0.000 1.250 218 R HN 0.203 nan 8.270 nan 0.000 0.465 219 C N 1.193 120.626 119.300 0.221 0.000 2.649 219 C HA 0.548 5.007 4.460 -0.000 0.000 0.377 219 C C 1.382 176.472 174.990 0.167 0.000 1.321 219 C CA 0.489 59.664 59.018 0.262 0.000 2.368 219 C CB 0.681 28.634 27.740 0.356 0.000 2.597 219 C HN 0.840 nan 8.230 nan 0.000 0.678 220 G N 1.120 110.005 108.800 0.142 0.000 2.476 220 G HA2 0.428 4.388 3.960 -0.000 0.000 0.269 220 G HA3 0.428 4.388 3.960 -0.000 0.000 0.269 220 G C -0.463 174.487 174.900 0.084 0.000 1.195 220 G CA -0.140 45.013 45.100 0.088 0.000 0.843 220 G HN 0.737 nan 8.290 nan 0.000 0.545 221 E N 1.447 121.682 120.200 0.058 0.000 2.313 221 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 221 E C -1.492 175.128 176.600 0.033 0.000 1.038 221 E CA -1.964 54.464 56.400 0.046 0.000 0.863 221 E CB 1.644 31.366 29.700 0.035 0.000 1.060 221 E HN 0.106 nan 8.360 nan 0.000 0.402 222 P HA -0.199 nan 4.420 nan 0.000 0.216 222 P C 1.375 178.680 177.300 0.007 0.000 1.150 222 P CA 1.803 64.911 63.100 0.013 0.000 0.843 222 P CB 0.195 31.898 31.700 0.006 0.000 0.787 223 S N -0.472 115.233 115.700 0.010 0.000 2.399 223 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 223 S C 1.795 176.403 174.600 0.013 0.000 1.022 223 S CA 1.165 59.371 58.200 0.009 0.000 0.983 223 S CB -1.133 62.073 63.200 0.010 0.000 0.803 223 S HN 0.274 nan 8.310 nan 0.000 0.480 224 E N 0.593 120.801 120.200 0.014 0.000 2.208 224 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 224 E C 1.655 178.265 176.600 0.017 0.000 0.988 224 E CA 0.796 57.203 56.400 0.012 0.000 0.828 224 E CB -0.123 29.584 29.700 0.013 0.000 0.763 224 E HN 0.505 nan 8.360 nan 0.000 0.478 225 I N 0.718 121.299 120.570 0.018 0.000 2.480 225 I HA -0.044 4.126 4.170 -0.000 0.000 0.251 225 I C 2.414 178.548 176.117 0.028 0.000 1.124 225 I CA 0.652 61.964 61.300 0.019 0.000 1.444 225 I CB -1.364 36.641 38.000 0.009 0.000 1.098 225 I HN -0.034 nan 8.210 nan 0.000 0.428 226 A N 1.248 124.077 122.820 0.015 0.000 1.933 226 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 226 A C 2.551 180.186 177.584 0.085 0.000 1.175 226 A CA 1.854 53.901 52.037 0.017 0.000 0.628 226 A CB -0.691 18.300 19.000 -0.016 0.000 0.814 226 A HN 0.381 nan 8.150 nan 0.000 0.444 227 A N -0.200 122.663 122.820 0.072 0.000 1.933 227 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 227 A C 2.448 180.117 177.584 0.141 0.000 1.175 227 A CA 1.915 54.004 52.037 0.087 0.000 0.628 227 A CB -0.852 18.162 19.000 0.024 0.000 0.814 227 A HN 1.006 nan 8.150 nan 0.000 0.444 228 A N -0.195 122.699 122.820 0.124 0.000 1.930 228 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 228 A C 2.463 180.193 177.584 0.244 0.000 1.175 228 A CA 1.833 53.980 52.037 0.183 0.000 0.627 228 A CB -0.869 18.197 19.000 0.109 0.000 0.815 228 A HN 0.975 nan 8.150 nan 0.000 0.443 229 A N -0.426 122.507 122.820 0.190 0.000 1.898 229 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 229 A C 2.101 179.889 177.584 0.340 0.000 1.181 229 A CA 1.651 53.816 52.037 0.213 0.000 0.620 229 A CB -0.589 18.495 19.000 0.140 0.000 0.819 229 A HN 0.668 nan 8.150 nan 0.000 0.442 230 L N -1.162 120.303 121.223 0.404 0.000 2.046 230 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 230 L C 2.161 179.179 176.870 0.247 0.000 1.077 230 L CA 2.318 57.374 54.840 0.359 0.000 0.747 230 L CB -0.940 41.315 42.059 0.327 0.000 0.896 230 L HN 0.442 nan 8.230 nan 0.000 0.432 231 F N 0.142 120.197 119.950 0.175 0.000 2.043 231 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 231 F C 2.077 177.968 175.800 0.151 0.000 1.121 231 F CA 2.181 60.313 58.000 0.220 0.000 1.199 231 F CB -0.713 38.397 39.000 0.184 0.000 0.968 231 F HN 0.078 nan 8.300 nan 0.000 0.478 232 L N -0.116 120.996 121.223 -0.184 0.000 2.201 232 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 232 L C 2.629 179.376 176.870 -0.206 0.000 1.105 232 L CA 1.021 55.666 54.840 -0.324 0.000 0.775 232 L CB -1.079 40.946 42.059 -0.056 0.000 0.913 232 L HN 0.327 nan 8.230 nan 0.000 0.440 233 A N -0.532 122.235 122.820 -0.090 0.000 2.123 233 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 233 A C 1.467 178.937 177.584 -0.190 0.000 1.152 233 A CA 0.687 52.652 52.037 -0.120 0.000 0.728 233 A CB -0.238 18.662 19.000 -0.166 0.000 0.814 233 A HN 0.450 nan 8.150 nan 0.000 0.464 234 S N -1.132 114.458 115.700 -0.183 0.000 2.693 234 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 234 S C -2.083 172.413 174.600 -0.174 0.000 1.192 234 S CA -1.106 57.004 58.200 -0.150 0.000 0.994 234 S CB 0.869 64.051 63.200 -0.030 0.000 1.012 234 S HN -0.011 nan 8.310 nan 0.000 0.550 235 P HA 0.127 nan 4.420 nan 0.000 0.230 235 P C 1.280 178.471 177.300 -0.182 0.000 1.158 235 P CA 1.107 64.116 63.100 -0.151 0.000 0.769 235 P CB -0.239 31.380 31.700 -0.136 0.000 0.807 236 A N 0.504 123.179 122.820 -0.240 0.000 2.024 236 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 236 A C 1.973 179.490 177.584 -0.113 0.000 1.164 236 A CA 1.744 53.650 52.037 -0.219 0.000 0.643 236 A CB -1.311 17.503 19.000 -0.310 0.000 0.806 236 A HN 0.227 nan 8.150 nan 0.000 0.451 237 A N 0.342 122.946 122.820 -0.360 0.000 2.476 237 A HA 0.365 4.685 4.320 -0.000 0.000 0.263 237 A C 1.795 179.285 177.584 -0.157 0.000 1.342 237 A CA 0.786 52.569 52.037 -0.424 0.000 0.926 237 A CB -0.881 17.599 19.000 -0.867 0.000 1.019 237 A HN 0.799 nan 8.150 nan 0.000 0.515 238 S N -1.385 114.275 115.700 -0.066 0.000 2.440 238 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 238 S C 1.177 175.844 174.600 0.113 0.000 1.010 238 S CA 1.244 59.443 58.200 -0.002 0.000 0.972 238 S CB -0.500 62.696 63.200 -0.008 0.000 0.774 238 S HN 0.625 nan 8.310 nan 0.000 0.501 239 Y N 1.572 121.856 120.300 -0.026 0.000 2.607 239 Y HA 0.518 5.068 4.550 -0.000 0.000 0.266 239 Y C -0.333 175.570 175.900 0.006 0.000 1.178 239 Y CA -1.238 56.862 58.100 -0.001 0.000 1.226 239 Y CB 0.456 38.926 38.460 0.017 0.000 1.144 239 Y HN 0.058 nan 8.280 nan 0.000 0.528 240 V N 1.056 120.955 119.914 -0.026 0.000 2.334 240 V HA 0.442 4.562 4.120 -0.000 0.000 0.281 240 V C -0.025 176.012 176.094 -0.094 0.000 1.016 240 V CA -0.316 61.945 62.300 -0.065 0.000 0.832 240 V CB 1.213 33.017 31.823 -0.031 0.000 0.999 240 V HN 0.209 nan 8.190 nan 0.000 0.439 241 T N 2.928 117.413 114.554 -0.116 0.000 2.933 241 T HA 0.598 4.948 4.350 -0.000 0.000 0.305 241 T C 0.693 175.345 174.700 -0.080 0.000 1.092 241 T CA 0.647 62.698 62.100 -0.082 0.000 1.008 241 T CB 1.453 70.280 68.868 -0.067 0.000 1.102 241 T HN 1.434 nan 8.240 nan 0.000 0.469 242 G N 1.982 110.745 108.800 -0.061 0.000 2.155 242 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.257 242 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.257 242 G C 0.354 175.215 174.900 -0.066 0.000 0.983 242 G CA 0.364 45.425 45.100 -0.064 0.000 0.676 242 G HN 1.263 nan 8.290 nan 0.000 0.528 243 A N 0.035 122.819 122.820 -0.060 0.000 2.316 243 A HA 0.724 5.044 4.320 -0.000 0.000 0.284 243 A C 0.297 177.829 177.584 -0.086 0.000 1.115 243 A CA -0.311 51.693 52.037 -0.055 0.000 0.812 243 A CB 0.490 19.479 19.000 -0.018 0.000 1.064 243 A HN 0.614 nan 8.150 nan 0.000 0.489 244 I N 3.127 123.628 120.570 -0.114 0.000 2.359 244 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 244 I C -0.622 175.421 176.117 -0.123 0.000 1.018 244 I CA -0.469 60.707 61.300 -0.207 0.000 1.173 244 I CB 0.712 38.516 38.000 -0.326 0.000 1.326 244 I HN 0.507 nan 8.210 nan 0.000 0.462 245 L N 6.860 128.034 121.223 -0.081 0.000 2.255 245 L HA 0.657 4.997 4.340 -0.000 0.000 0.289 245 L C 0.450 177.300 176.870 -0.034 0.000 1.046 245 L CA -0.311 54.517 54.840 -0.019 0.000 0.816 245 L CB 0.978 43.064 42.059 0.046 0.000 1.197 245 L HN 0.640 nan 8.230 nan 0.000 0.427 246 A N 4.988 127.790 122.820 -0.031 0.000 2.454 246 A HA 0.541 4.861 4.320 -0.000 0.000 0.260 246 A C -0.240 177.332 177.584 -0.020 0.000 1.106 246 A CA -0.260 51.761 52.037 -0.026 0.000 0.780 246 A CB 0.153 19.142 19.000 -0.018 0.000 1.044 246 A HN 0.660 nan 8.150 nan 0.000 0.498 247 V N 4.068 123.970 119.914 -0.021 0.000 2.383 247 V HA 0.243 4.363 4.120 -0.000 0.000 0.261 247 V C -0.587 175.493 176.094 -0.022 0.000 0.987 247 V CA -0.025 62.265 62.300 -0.016 0.000 0.853 247 V CB 0.543 32.364 31.823 -0.003 0.000 1.095 247 V HN 1.026 nan 8.190 nan 0.000 0.461 248 D N 0.913 121.301 120.400 -0.020 0.000 2.594 248 D HA 0.204 4.844 4.640 -0.000 0.000 0.256 248 D C 1.323 177.634 176.300 0.019 0.000 1.393 248 D CA 0.316 54.308 54.000 -0.014 0.000 0.797 248 D CB 0.556 41.344 40.800 -0.020 0.000 1.110 248 D HN 0.591 nan 8.370 nan 0.000 0.495 249 G N 0.267 109.064 108.800 -0.006 0.000 2.187 249 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.261 249 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.261 249 G C 1.262 176.111 174.900 -0.085 0.000 1.000 249 G CA 0.714 45.802 45.100 -0.021 0.000 0.718 249 G HN 1.489 nan 8.290 nan 0.000 0.519 250 G N -1.939 106.804 108.800 -0.096 0.000 2.157 250 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 250 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 250 G C 0.880 175.664 174.900 -0.194 0.000 0.979 250 G CA 1.277 46.258 45.100 -0.199 0.000 0.650 250 G HN 1.441 nan 8.290 nan 0.000 0.529 251 Y N 1.898 122.106 120.300 -0.154 0.000 2.114 251 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 251 Y C 3.061 178.945 175.900 -0.027 0.000 1.165 251 Y CA 3.373 61.430 58.100 -0.072 0.000 1.148 251 Y CB -0.084 38.340 38.460 -0.059 0.000 0.972 251 Y HN 0.524 nan 8.280 nan 0.000 0.504 252 T N -2.982 111.675 114.554 0.172 0.000 3.148 252 T HA 0.011 4.361 4.350 -0.000 0.000 0.253 252 T C 1.553 176.276 174.700 0.038 0.000 1.134 252 T CA 0.725 62.902 62.100 0.128 0.000 1.051 252 T CB -0.541 68.393 68.868 0.111 0.000 0.959 252 T HN 0.160 nan 8.240 nan 0.000 0.525 253 V N -0.560 119.323 119.914 -0.051 0.000 2.591 253 V HA 0.105 4.224 4.120 -0.000 0.000 0.249 253 V C 1.461 177.576 176.094 0.035 0.000 1.053 253 V CA 0.289 62.545 62.300 -0.073 0.000 1.068 253 V CB -0.477 31.210 31.823 -0.226 0.000 0.689 253 V HN 0.538 nan 8.190 nan 0.000 0.462 254 W N 0.000 121.253 121.300 -0.078 0.000 2.388 254 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 254 W CA 0.000 57.289 57.345 -0.094 0.000 1.226 254 W CB 0.000 29.369 29.460 -0.152 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535