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 3ezy_1_D DATA FIRST_RESID 1 DATA SEQUENCE LRIGVIGLGR IGTIHAENLK MIXXAILYAI SDVREDRLRE MKEKLGVEKA DATA SEQUENCE YKDPHELIED PNVDAVLVCS STNTHSELVI ACAKAKKHVF CEKPLSLNLA DATA SEQUENCE DVDRMIEETK KADVILFTGF NRRFDRNFKK LKEAVENGTI GKPHVLRITS DATA SEQUENCE RDPAPPPLDY IRVSGGIFLD MTIHDFDMAR YIMGEEVEEV FADGSVLVDE DATA SEQUENCE EIGKAGDVDT AVVVLRFKSG ALGVIDNSRR AVYGYDQRIE VFGSKGRIFA DATA SEQUENCE DNVRETTVVL TDEQGDRGSR YLYFFLERYR DSYLEELKTF IKNVKSGEPP DATA SEQUENCE AVSGEDGKMA LLLGYAAKKS LEEKRSVKLE EVI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.858 176.870 -0.020 0.000 1.165 1 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 1 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 2 R N 4.855 125.332 120.500 -0.039 0.000 2.221 2 R HA 0.616 4.955 4.340 -0.001 0.000 0.327 2 R C -0.573 175.744 176.300 0.029 0.000 1.033 2 R CA -0.482 55.610 56.100 -0.012 0.000 0.887 2 R CB 1.099 31.289 30.300 -0.183 0.000 1.057 2 R HN 0.317 nan 8.270 nan 0.000 0.455 3 I N 2.000 122.626 120.570 0.093 0.000 2.412 3 I HA 0.363 4.532 4.170 -0.001 0.000 0.296 3 I C 0.795 176.998 176.117 0.143 0.000 0.987 3 I CA -0.543 60.815 61.300 0.098 0.000 1.180 3 I CB 1.642 39.680 38.000 0.064 0.000 1.340 3 I HN 0.653 nan 8.210 nan 0.000 0.455 4 G N 5.167 114.045 108.800 0.130 0.000 2.416 4 G HA2 0.587 4.546 3.960 -0.001 0.000 0.324 4 G HA3 0.587 4.546 3.960 -0.001 0.000 0.324 4 G C -0.973 173.970 174.900 0.072 0.000 1.194 4 G CA -0.299 44.883 45.100 0.137 0.000 0.922 4 G HN 0.324 nan 8.290 nan 0.000 0.467 5 V N 3.157 123.106 119.914 0.057 0.000 2.513 5 V HA 0.484 4.604 4.120 -0.001 0.000 0.299 5 V C -0.174 175.941 176.094 0.034 0.000 1.035 5 V CA -0.610 61.704 62.300 0.023 0.000 0.889 5 V CB 1.651 33.482 31.823 0.012 0.000 0.988 5 V HN 0.630 nan 8.190 nan 0.000 0.440 6 I N 3.766 124.350 120.570 0.023 0.000 2.382 6 I HA 0.742 4.911 4.170 -0.001 0.000 0.286 6 I C 0.459 176.594 176.117 0.031 0.000 1.002 6 I CA -0.283 61.032 61.300 0.024 0.000 1.135 6 I CB 1.670 39.672 38.000 0.004 0.000 1.288 6 I HN 0.877 nan 8.210 nan 0.000 0.448 7 G N 6.073 114.891 108.800 0.029 0.000 3.445 7 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.686 7 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.686 7 G C -0.798 174.115 174.900 0.021 0.000 1.113 7 G CA -0.958 44.161 45.100 0.031 0.000 0.974 7 G HN 0.581 nan 8.290 nan 0.000 0.492 8 L N 2.984 124.212 121.223 0.008 0.000 3.096 8 L HA 0.465 4.804 4.340 -0.001 0.000 0.247 8 L C 1.614 178.473 176.870 -0.018 0.000 1.321 8 L CA 0.013 54.849 54.840 -0.006 0.000 1.044 8 L CB 0.178 42.232 42.059 -0.009 0.000 1.434 8 L HN 0.746 nan 8.230 nan 0.000 0.533 9 G N -0.137 108.651 108.800 -0.019 0.000 2.489 9 G HA2 0.063 4.023 3.960 -0.001 0.000 0.271 9 G HA3 0.063 4.023 3.960 -0.001 0.000 0.271 9 G C 0.905 175.762 174.900 -0.073 0.000 1.427 9 G CA -0.319 44.758 45.100 -0.039 0.000 1.057 9 G HN 0.385 nan 8.290 nan 0.000 0.532 10 R N -1.046 119.385 120.500 -0.114 0.000 2.081 10 R HA -0.024 4.315 4.340 -0.001 0.000 0.235 10 R C 2.347 178.538 176.300 -0.183 0.000 1.131 10 R CA 1.452 57.454 56.100 -0.163 0.000 0.960 10 R CB -0.370 29.767 30.300 -0.272 0.000 0.856 10 R HN 0.535 nan 8.270 nan 0.000 0.436 11 I N 0.349 120.802 120.570 -0.195 0.000 2.333 11 I HA -0.039 4.130 4.170 -0.001 0.000 0.246 11 I C 2.551 178.510 176.117 -0.263 0.000 1.106 11 I CA 1.073 62.186 61.300 -0.311 0.000 1.411 11 I CB -0.465 37.378 38.000 -0.261 0.000 1.082 11 I HN 0.351 nan 8.210 nan 0.000 0.420 12 G N 0.483 109.236 108.800 -0.078 0.000 2.440 12 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 12 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 12 G C 1.668 176.544 174.900 -0.039 0.000 1.154 12 G CA 1.596 46.696 45.100 -0.001 0.000 0.767 12 G HN 0.283 nan 8.290 nan 0.000 0.552 13 T N 1.306 115.817 114.554 -0.071 0.000 2.746 13 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 13 T C 2.390 177.040 174.700 -0.085 0.000 1.039 13 T CA 1.093 63.156 62.100 -0.063 0.000 1.142 13 T CB -0.174 68.660 68.868 -0.057 0.000 0.866 13 T HN 0.258 nan 8.240 nan 0.000 0.444 14 I N 0.433 120.907 120.570 -0.160 0.000 2.163 14 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 14 I C 2.623 178.631 176.117 -0.183 0.000 1.085 14 I CA 1.350 62.537 61.300 -0.188 0.000 1.347 14 I CB -0.366 37.450 38.000 -0.308 0.000 1.044 14 I HN 0.313 nan 8.210 nan 0.000 0.408 15 H N 0.428 119.401 119.070 -0.161 0.000 2.357 15 H HA -0.036 4.519 4.556 -0.001 0.000 0.301 15 H C 2.364 177.622 175.328 -0.115 0.000 1.082 15 H CA 1.497 57.442 56.048 -0.171 0.000 1.342 15 H CB -0.471 29.142 29.762 -0.247 0.000 1.389 15 H HN 0.362 nan 8.280 nan 0.000 0.511 16 A N 1.314 124.156 122.820 0.037 0.000 1.892 16 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 16 A C 2.300 179.883 177.584 -0.001 0.000 1.188 16 A CA 1.975 54.016 52.037 0.007 0.000 0.631 16 A CB -0.406 18.592 19.000 -0.003 0.000 0.822 16 A HN 0.499 nan 8.150 nan 0.000 0.447 17 E N -0.599 119.596 120.200 -0.010 0.000 2.152 17 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 17 E C 1.589 178.188 176.600 -0.001 0.000 0.983 17 E CA 0.745 57.140 56.400 -0.008 0.000 0.818 17 E CB -0.189 29.505 29.700 -0.011 0.000 0.758 17 E HN 0.504 nan 8.360 nan 0.000 0.467 18 N N 1.008 119.710 118.700 0.004 0.000 2.309 18 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 18 N C 1.771 177.285 175.510 0.007 0.000 1.018 18 N CA 0.532 53.590 53.050 0.013 0.000 0.876 18 N CB -0.138 38.367 38.487 0.030 0.000 0.972 18 N HN 0.144 nan 8.380 nan 0.000 0.434 19 L N 0.837 122.062 121.223 0.003 0.000 2.051 19 L HA -0.212 4.127 4.340 -0.001 0.000 0.214 19 L C 1.948 178.818 176.870 0.001 0.000 1.076 19 L CA 1.342 56.181 54.840 -0.002 0.000 0.758 19 L CB -0.283 41.777 42.059 0.001 0.000 0.890 19 L HN 0.139 nan 8.230 nan 0.000 0.433 20 K N -0.526 119.875 120.400 0.002 0.000 2.519 20 K HA -0.080 4.239 4.320 -0.001 0.000 0.196 20 K C 1.444 178.045 176.600 0.002 0.000 1.041 20 K CA 0.789 57.077 56.287 0.002 0.000 0.954 20 K CB 0.025 32.526 32.500 0.000 0.000 0.774 20 K HN 0.388 nan 8.250 nan 0.000 0.480 21 M N 0.275 119.877 119.600 0.003 0.000 2.404 21 M HA 0.223 4.703 4.480 -0.001 0.000 0.271 21 M C 0.098 176.399 176.300 0.001 0.000 1.128 21 M CA 0.080 55.382 55.300 0.004 0.000 0.982 21 M CB 0.551 33.155 32.600 0.007 0.000 1.445 21 M HN -0.041 nan 8.290 nan 0.000 0.495 26 I N 1.204 121.787 120.570 0.023 0.000 2.533 26 I HA 0.436 4.606 4.170 -0.001 0.000 0.290 26 I C -0.501 175.659 176.117 0.072 0.000 1.056 26 I CA -0.418 60.910 61.300 0.047 0.000 1.057 26 I CB 1.956 39.998 38.000 0.070 0.000 1.240 26 I HN 0.647 nan 8.210 nan 0.000 0.423 27 L N 7.097 128.354 121.223 0.056 0.000 2.485 27 L HA 0.070 4.409 4.340 -0.001 0.000 0.279 27 L C 0.064 176.991 176.870 0.095 0.000 1.124 27 L CA 0.818 55.694 54.840 0.060 0.000 0.888 27 L CB -0.476 41.595 42.059 0.020 0.000 1.217 27 L HN 0.703 nan 8.230 nan 0.000 0.464 28 Y N 4.853 125.160 120.300 0.012 0.000 2.524 28 Y HA 0.633 5.183 4.550 -0.001 0.000 0.270 28 Y C 0.452 176.371 175.900 0.032 0.000 1.094 28 Y CA 0.302 58.414 58.100 0.019 0.000 1.276 28 Y CB 0.557 39.034 38.460 0.028 0.000 1.130 28 Y HN 0.628 nan 8.280 nan 0.000 0.536 29 A N 1.335 124.218 122.820 0.105 0.000 2.520 29 A HA 0.653 4.973 4.320 -0.001 0.000 0.298 29 A C -1.281 176.347 177.584 0.074 0.000 1.051 29 A CA -0.632 51.441 52.037 0.059 0.000 0.690 29 A CB 0.925 20.139 19.000 0.357 0.000 1.281 29 A HN 0.366 nan 8.150 nan 0.000 0.402 30 I N -1.250 119.335 120.570 0.025 0.000 2.892 30 I HA 0.937 5.106 4.170 -0.001 0.000 0.306 30 I C -0.422 175.738 176.117 0.072 0.000 1.078 30 I CA -0.807 60.515 61.300 0.037 0.000 1.032 30 I CB 2.303 40.298 38.000 -0.008 0.000 1.229 30 I HN 0.618 nan 8.210 nan 0.000 0.435 31 S N 2.180 117.920 115.700 0.067 0.000 2.566 31 S HA 0.467 4.936 4.470 -0.001 0.000 0.273 31 S C -1.871 172.754 174.600 0.042 0.000 1.157 31 S CA -0.478 57.768 58.200 0.078 0.000 0.938 31 S CB 1.599 64.865 63.200 0.109 0.000 1.087 31 S HN 0.968 nan 8.310 nan 0.000 0.474 32 D N 2.764 123.184 120.400 0.034 0.000 2.769 32 D HA 0.172 4.811 4.640 -0.001 0.000 0.219 32 D C 0.992 177.305 176.300 0.022 0.000 1.245 32 D CA -0.389 53.624 54.000 0.022 0.000 0.801 32 D CB 2.077 42.884 40.800 0.012 0.000 1.598 32 D HN 0.594 nan 8.370 nan 0.000 0.485 33 V N 1.331 121.257 119.914 0.020 0.000 3.305 33 V HA 0.198 4.318 4.120 -0.001 0.000 0.269 33 V C 0.710 176.813 176.094 0.015 0.000 1.157 33 V CA 0.621 62.933 62.300 0.021 0.000 1.157 33 V CB -0.717 31.119 31.823 0.021 0.000 0.772 33 V HN 0.285 nan 8.190 nan 0.000 0.498 34 R N 1.843 122.349 120.500 0.010 0.000 2.198 34 R HA 0.325 4.664 4.340 -0.001 0.000 0.339 34 R C 1.326 177.627 176.300 0.003 0.000 1.020 34 R CA 0.014 56.117 56.100 0.006 0.000 0.864 34 R CB 1.017 31.318 30.300 0.002 0.000 1.105 34 R HN 0.572 nan 8.270 nan 0.000 0.463 35 E N 2.972 123.174 120.200 0.003 0.000 2.077 35 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 35 E C 0.334 176.929 176.600 -0.008 0.000 0.989 35 E CA 1.866 58.265 56.400 -0.001 0.000 0.800 35 E CB -0.078 29.622 29.700 0.000 0.000 0.746 35 E HN 0.665 nan 8.360 nan 0.000 0.452 36 D N 1.909 122.305 120.400 -0.007 0.000 2.205 36 D HA -0.294 4.345 4.640 -0.001 0.000 0.190 36 D C 2.152 178.444 176.300 -0.013 0.000 1.002 36 D CA 1.816 55.810 54.000 -0.010 0.000 0.848 36 D CB -0.525 40.270 40.800 -0.008 0.000 0.975 36 D HN 0.106 nan 8.370 nan 0.000 0.449 37 R N -0.293 120.201 120.500 -0.011 0.000 2.103 37 R HA -0.154 4.186 4.340 -0.001 0.000 0.242 37 R C 2.223 178.513 176.300 -0.017 0.000 1.142 37 R CA 1.025 57.117 56.100 -0.014 0.000 0.960 37 R CB -0.556 29.737 30.300 -0.011 0.000 0.858 37 R HN 0.294 nan 8.270 nan 0.000 0.439 38 L N 1.317 122.531 121.223 -0.015 0.000 1.971 38 L HA -0.239 4.100 4.340 -0.001 0.000 0.215 38 L C 2.368 179.217 176.870 -0.034 0.000 1.072 38 L CA 2.370 57.197 54.840 -0.021 0.000 0.758 38 L CB -0.564 41.486 42.059 -0.016 0.000 0.889 38 L HN 0.288 nan 8.230 nan 0.000 0.433 39 R N -0.924 119.556 120.500 -0.033 0.000 2.090 39 R HA -0.087 4.253 4.340 -0.001 0.000 0.228 39 R C 1.972 178.250 176.300 -0.036 0.000 1.110 39 R CA 1.388 57.464 56.100 -0.041 0.000 0.973 39 R CB -0.978 29.300 30.300 -0.036 0.000 0.869 39 R HN 0.443 nan 8.270 nan 0.000 0.440 40 E N 0.616 120.799 120.200 -0.029 0.000 2.070 40 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 40 E C 2.019 178.602 176.600 -0.029 0.000 1.004 40 E CA 1.774 58.158 56.400 -0.026 0.000 0.805 40 E CB -0.073 29.614 29.700 -0.021 0.000 0.744 40 E HN 0.339 nan 8.360 nan 0.000 0.451 41 M N 0.383 119.964 119.600 -0.031 0.000 2.236 41 M HA -0.073 4.406 4.480 -0.001 0.000 0.266 41 M C 2.160 178.435 176.300 -0.042 0.000 1.070 41 M CA 1.058 56.339 55.300 -0.032 0.000 1.137 41 M CB -0.636 31.947 32.600 -0.028 0.000 1.378 41 M HN -0.009 nan 8.290 nan 0.000 0.426 42 K N 0.497 120.866 120.400 -0.052 0.000 2.074 42 K HA -0.246 4.073 4.320 -0.001 0.000 0.209 42 K C 1.923 178.486 176.600 -0.062 0.000 1.048 42 K CA 1.815 58.060 56.287 -0.070 0.000 0.926 42 K CB 0.115 32.563 32.500 -0.087 0.000 0.713 42 K HN 0.121 nan 8.250 nan 0.000 0.444 43 E N 1.006 121.177 120.200 -0.049 0.000 2.016 43 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 43 E C 1.871 178.450 176.600 -0.035 0.000 0.985 43 E CA 1.483 57.858 56.400 -0.042 0.000 0.802 43 E CB -0.091 29.588 29.700 -0.035 0.000 0.762 43 E HN 0.168 nan 8.360 nan 0.000 0.448 44 K N -0.068 120.313 120.400 -0.031 0.000 2.059 44 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 44 K C 1.922 178.507 176.600 -0.026 0.000 1.050 44 K CA 1.817 58.089 56.287 -0.026 0.000 0.927 44 K CB -0.224 32.262 32.500 -0.024 0.000 0.714 44 K HN 0.229 nan 8.250 nan 0.000 0.447 45 L N -0.816 120.388 121.223 -0.030 0.000 2.529 45 L HA 0.155 4.494 4.340 -0.001 0.000 0.223 45 L C 0.877 177.727 176.870 -0.034 0.000 1.113 45 L CA 0.340 55.163 54.840 -0.029 0.000 0.861 45 L CB 0.276 42.318 42.059 -0.028 0.000 1.012 45 L HN 0.546 nan 8.230 nan 0.000 0.461 46 G N 1.374 110.149 108.800 -0.042 0.000 2.289 46 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.280 46 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.280 46 G C -0.049 174.812 174.900 -0.065 0.000 1.089 46 G CA 0.034 45.105 45.100 -0.048 0.000 0.939 46 G HN 0.078 nan 8.290 nan 0.000 0.499 47 V N -0.153 119.709 119.914 -0.087 0.000 2.732 47 V HA 0.411 4.531 4.120 -0.001 0.000 0.297 47 V C 1.619 177.599 176.094 -0.191 0.000 1.060 47 V CA 0.439 62.663 62.300 -0.128 0.000 1.038 47 V CB 1.713 33.459 31.823 -0.129 0.000 1.003 47 V HN 0.543 nan 8.190 nan 0.000 0.481 48 E N 2.951 122.977 120.200 -0.289 0.000 2.047 48 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 48 E C 0.350 176.693 176.600 -0.428 0.000 0.987 48 E CA 1.534 57.712 56.400 -0.370 0.000 0.799 48 E CB 0.230 29.625 29.700 -0.508 0.000 0.752 48 E HN 0.564 nan 8.360 nan 0.000 0.449 49 K N -0.267 119.800 120.400 -0.556 0.000 2.427 49 K HA 0.685 5.005 4.320 -0.001 0.000 0.252 49 K C -1.240 175.044 176.600 -0.528 0.000 0.931 49 K CA -0.632 55.316 56.287 -0.564 0.000 0.793 49 K CB 2.016 34.139 32.500 -0.629 0.000 1.211 49 K HN 0.066 nan 8.250 nan 0.000 0.426 50 A N 2.927 125.414 122.820 -0.555 0.000 2.330 50 A HA 0.720 5.039 4.320 -0.001 0.000 0.313 50 A C -1.590 175.721 177.584 -0.456 0.000 1.124 50 A CA -0.663 51.147 52.037 -0.377 0.000 0.774 50 A CB 0.513 19.392 19.000 -0.201 0.000 1.198 50 A HN 0.592 nan 8.150 nan 0.000 0.465 51 Y N 1.087 121.379 120.300 -0.014 0.000 2.376 51 Y HA 0.435 4.985 4.550 -0.001 0.000 0.340 51 Y C 1.030 176.931 175.900 0.002 0.000 0.965 51 Y CA -0.746 57.355 58.100 0.002 0.000 1.078 51 Y CB 2.495 40.964 38.460 0.015 0.000 1.193 51 Y HN 0.766 nan 8.280 nan 0.000 0.452 52 K N 0.881 121.369 120.400 0.146 0.000 2.459 52 K HA -0.021 4.298 4.320 -0.001 0.000 0.193 52 K C -0.676 175.977 176.600 0.089 0.000 1.030 52 K CA 0.500 56.840 56.287 0.088 0.000 1.026 52 K CB 0.251 32.785 32.500 0.057 0.000 0.809 52 K HN 0.765 nan 8.250 nan 0.000 0.504 53 D N -0.310 120.161 120.400 0.118 0.000 2.425 53 D HA 0.169 4.808 4.640 -0.001 0.000 0.240 53 D C -2.027 174.296 176.300 0.039 0.000 1.080 53 D CA -2.433 51.620 54.000 0.089 0.000 0.836 53 D CB 1.839 42.706 40.800 0.112 0.000 1.125 53 D HN -0.216 nan 8.370 nan 0.000 0.525 54 P HA -0.226 nan 4.420 nan 0.000 0.217 54 P C 0.916 178.096 177.300 -0.201 0.000 1.151 54 P CA 1.220 64.228 63.100 -0.153 0.000 0.849 54 P CB 0.049 31.582 31.700 -0.278 0.000 0.787 55 H N -0.167 118.876 119.070 -0.044 0.000 2.387 55 H HA -0.083 4.473 4.556 -0.001 0.000 0.299 55 H C 1.819 177.059 175.328 -0.146 0.000 1.090 55 H CA 1.154 57.160 56.048 -0.070 0.000 1.332 55 H CB -0.417 29.319 29.762 -0.043 0.000 1.386 55 H HN 0.341 nan 8.280 nan 0.000 0.516 56 E N 0.883 121.017 120.200 -0.111 0.000 2.077 56 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 56 E C 2.443 178.621 176.600 -0.704 0.000 0.989 56 E CA 0.530 56.708 56.400 -0.369 0.000 0.800 56 E CB -0.418 29.030 29.700 -0.420 0.000 0.746 56 E HN 0.386 nan 8.360 nan 0.000 0.452 57 L N 0.993 121.818 121.223 -0.663 0.000 2.056 57 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 57 L C 2.380 179.138 176.870 -0.186 0.000 1.078 57 L CA 1.067 55.628 54.840 -0.465 0.000 0.749 57 L CB -0.126 41.908 42.059 -0.042 0.000 0.901 57 L HN 0.019 nan 8.230 nan 0.000 0.433 58 I N -0.100 120.390 120.570 -0.133 0.000 2.394 58 I HA -0.261 3.908 4.170 -0.001 0.000 0.251 58 I C 2.123 178.203 176.117 -0.061 0.000 1.136 58 I CA 1.350 62.613 61.300 -0.061 0.000 1.425 58 I CB -0.247 37.735 38.000 -0.030 0.000 1.079 58 I HN 0.324 nan 8.210 nan 0.000 0.425 59 E N -0.028 120.116 120.200 -0.092 0.000 2.299 59 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 59 E C 0.633 177.191 176.600 -0.071 0.000 0.998 59 E CA 0.049 56.406 56.400 -0.071 0.000 0.851 59 E CB 0.006 29.670 29.700 -0.060 0.000 0.795 59 E HN 0.255 nan 8.360 nan 0.000 0.492 60 D N 1.806 122.147 120.400 -0.098 0.000 2.426 60 D HA -0.050 4.590 4.640 -0.001 0.000 0.261 60 D C -1.473 174.815 176.300 -0.021 0.000 1.245 60 D CA -1.678 52.318 54.000 -0.006 0.000 0.917 60 D CB 1.008 41.883 40.800 0.127 0.000 1.123 60 D HN -0.052 nan 8.370 nan 0.000 0.508 61 P HA -0.111 nan 4.420 nan 0.000 0.225 61 P C 0.647 177.876 177.300 -0.118 0.000 1.148 61 P CA 0.527 63.591 63.100 -0.060 0.000 0.779 61 P CB 0.403 32.080 31.700 -0.038 0.000 0.780 62 N N -0.384 118.206 118.700 -0.183 0.000 2.457 62 N HA -0.012 4.727 4.740 -0.001 0.000 0.180 62 N C 0.283 175.496 175.510 -0.494 0.000 1.050 62 N CA 0.342 53.141 53.050 -0.419 0.000 0.906 62 N CB -0.252 37.801 38.487 -0.723 0.000 0.968 62 N HN 0.033 nan 8.380 nan 0.000 0.445 63 V N 3.131 122.883 119.914 -0.269 0.000 2.352 63 V HA 0.018 4.137 4.120 -0.001 0.000 0.253 63 V C 0.934 176.976 176.094 -0.086 0.000 1.083 63 V CA -0.139 62.090 62.300 -0.117 0.000 0.993 63 V CB 0.485 32.320 31.823 0.021 0.000 1.111 63 V HN 0.153 nan 8.190 nan 0.000 0.490 64 D N 3.676 124.023 120.400 -0.088 0.000 2.144 64 D HA 0.029 4.668 4.640 -0.001 0.000 0.200 64 D C 0.805 177.092 176.300 -0.022 0.000 0.978 64 D CA 1.361 55.321 54.000 -0.068 0.000 0.833 64 D CB 0.606 41.370 40.800 -0.059 0.000 0.961 64 D HN 0.630 nan 8.370 nan 0.000 0.470 65 A N 0.252 123.100 122.820 0.046 0.000 2.539 65 A HA 0.541 4.861 4.320 -0.001 0.000 0.296 65 A C -1.084 176.598 177.584 0.163 0.000 1.073 65 A CA -0.599 51.532 52.037 0.157 0.000 0.700 65 A CB 2.159 21.296 19.000 0.229 0.000 1.296 65 A HN -0.075 nan 8.150 nan 0.000 0.405 66 V N 1.650 121.674 119.914 0.183 0.000 2.495 66 V HA 0.450 4.570 4.120 -0.001 0.000 0.298 66 V C -1.064 175.055 176.094 0.041 0.000 1.031 66 V CA -0.557 61.800 62.300 0.096 0.000 0.871 66 V CB 1.472 33.328 31.823 0.054 0.000 0.988 66 V HN 0.682 nan 8.190 nan 0.000 0.432 67 L N 5.355 126.562 121.223 -0.025 0.000 2.264 67 L HA 0.416 4.755 4.340 -0.001 0.000 0.287 67 L C 0.019 176.879 176.870 -0.017 0.000 1.039 67 L CA -0.023 54.763 54.840 -0.091 0.000 0.829 67 L CB 1.327 43.242 42.059 -0.241 0.000 1.211 67 L HN 0.429 nan 8.230 nan 0.000 0.427 68 V N 3.256 123.160 119.914 -0.016 0.000 2.389 68 V HA 0.101 4.220 4.120 -0.001 0.000 0.264 68 V C 0.475 176.549 176.094 -0.034 0.000 1.049 68 V CA -0.117 62.151 62.300 -0.054 0.000 0.932 68 V CB 0.700 32.428 31.823 -0.157 0.000 1.011 68 V HN 0.922 nan 8.190 nan 0.000 0.475 69 C N 3.397 122.725 119.300 0.047 0.000 2.969 69 C HA 0.286 4.745 4.460 -0.001 0.000 0.260 69 C C 1.382 176.455 174.990 0.139 0.000 1.618 69 C CA -0.534 58.551 59.018 0.113 0.000 1.774 69 C CB -1.260 26.552 27.740 0.119 0.000 3.063 69 C HN 0.890 nan 8.230 nan 0.000 0.506 70 S N 1.197 116.994 115.700 0.162 0.000 2.652 70 S HA 0.528 4.998 4.470 -0.001 0.000 0.267 70 S C 0.433 175.133 174.600 0.166 0.000 1.201 70 S CA 0.034 58.318 58.200 0.141 0.000 0.996 70 S CB 0.460 63.726 63.200 0.110 0.000 1.054 70 S HN 0.675 nan 8.310 nan 0.000 0.561 71 S N -0.208 115.525 115.700 0.055 0.000 2.580 71 S HA 0.108 4.578 4.470 -0.001 0.000 0.266 71 S C 1.067 175.513 174.600 -0.256 0.000 1.354 71 S CA 0.024 58.200 58.200 -0.039 0.000 1.008 71 S CB -0.362 62.822 63.200 -0.026 0.000 0.898 71 S HN 0.746 nan 8.310 nan 0.000 0.555 72 T N 1.634 115.970 114.554 -0.363 0.000 2.777 72 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 72 T C 1.580 176.045 174.700 -0.391 0.000 1.040 72 T CA 1.700 63.398 62.100 -0.670 0.000 1.141 72 T CB -0.844 67.809 68.868 -0.358 0.000 0.868 72 T HN 0.745 nan 8.240 nan 0.000 0.444 73 N N 0.398 118.987 118.700 -0.183 0.000 2.513 73 N HA -0.084 4.655 4.740 -0.001 0.000 0.187 73 N C 1.366 176.851 175.510 -0.042 0.000 1.056 73 N CA 0.878 53.878 53.050 -0.085 0.000 0.907 73 N CB -0.033 38.423 38.487 -0.051 0.000 0.954 73 N HN 0.251 nan 8.380 nan 0.000 0.445 74 T N -0.887 113.640 114.554 -0.046 0.000 3.057 74 T HA 0.058 4.407 4.350 -0.001 0.000 0.254 74 T C 1.208 175.979 174.700 0.119 0.000 1.094 74 T CA 0.194 62.316 62.100 0.037 0.000 1.088 74 T CB 0.073 68.971 68.868 0.050 0.000 0.934 74 T HN 0.369 nan 8.240 nan 0.000 0.497 75 H N 0.247 119.312 119.070 -0.008 0.000 2.321 75 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 75 H C 2.655 177.974 175.328 -0.015 0.000 1.087 75 H CA 1.176 57.214 56.048 -0.018 0.000 1.319 75 H CB 0.128 29.874 29.762 -0.028 0.000 1.379 75 H HN 0.236 nan 8.280 nan 0.000 0.501 76 S N 0.198 115.975 115.700 0.128 0.000 2.356 76 S HA -0.224 4.246 4.470 -0.001 0.000 0.223 76 S C 2.143 176.778 174.600 0.058 0.000 1.032 76 S CA 1.721 59.963 58.200 0.071 0.000 1.005 76 S CB -0.182 63.050 63.200 0.054 0.000 0.867 76 S HN 0.568 nan 8.310 nan 0.000 0.449 77 E N 0.360 120.598 120.200 0.064 0.000 2.051 77 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 77 E C 2.094 178.736 176.600 0.070 0.000 0.991 77 E CA 1.457 57.901 56.400 0.073 0.000 0.799 77 E CB -0.335 29.417 29.700 0.086 0.000 0.748 77 E HN 0.595 nan 8.360 nan 0.000 0.449 78 L N 0.573 121.817 121.223 0.035 0.000 2.156 78 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 78 L C 2.590 179.460 176.870 0.001 0.000 1.095 78 L CA 0.415 55.248 54.840 -0.012 0.000 0.770 78 L CB -0.234 41.798 42.059 -0.046 0.000 0.914 78 L HN 0.071 nan 8.230 nan 0.000 0.439 79 V N 0.262 120.180 119.914 0.005 0.000 2.358 79 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 79 V C 2.343 178.451 176.094 0.022 0.000 1.047 79 V CA 1.697 63.998 62.300 0.001 0.000 1.035 79 V CB -0.253 31.559 31.823 -0.018 0.000 0.658 79 V HN 0.299 nan 8.190 nan 0.000 0.452 80 I N 0.655 121.244 120.570 0.032 0.000 2.226 80 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 80 I C 2.668 178.812 176.117 0.046 0.000 1.100 80 I CA 1.474 62.797 61.300 0.038 0.000 1.374 80 I CB -0.604 37.419 38.000 0.039 0.000 1.057 80 I HN 0.280 nan 8.210 nan 0.000 0.413 81 A N -0.177 122.682 122.820 0.065 0.000 1.978 81 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 81 A C 2.392 180.008 177.584 0.052 0.000 1.170 81 A CA 1.933 54.021 52.037 0.085 0.000 0.636 81 A CB -1.173 17.925 19.000 0.163 0.000 0.810 81 A HN 0.569 nan 8.150 nan 0.000 0.448 82 C N -1.355 117.966 119.300 0.035 0.000 2.450 82 C HA 0.206 4.665 4.460 -0.001 0.000 0.279 82 C C 3.251 178.256 174.990 0.025 0.000 1.335 82 C CA 0.310 59.344 59.018 0.026 0.000 1.749 82 C CB -1.257 26.503 27.740 0.034 0.000 1.963 82 C HN 0.720 nan 8.230 nan 0.000 0.501 83 A N 1.562 124.402 122.820 0.032 0.000 1.865 83 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 83 A C 2.123 179.718 177.584 0.017 0.000 1.191 83 A CA 1.765 53.820 52.037 0.031 0.000 0.623 83 A CB -0.424 18.596 19.000 0.033 0.000 0.826 83 A HN 0.510 nan 8.150 nan 0.000 0.444 84 K N 0.104 120.515 120.400 0.018 0.000 2.001 84 K HA -0.204 4.116 4.320 -0.001 0.000 0.223 84 K C 2.060 178.659 176.600 -0.001 0.000 1.055 84 K CA 1.749 58.042 56.287 0.010 0.000 0.965 84 K CB -1.424 31.085 32.500 0.016 0.000 0.730 84 K HN 0.502 nan 8.250 nan 0.000 0.449 85 A N 0.944 123.763 122.820 -0.001 0.000 2.259 85 A HA -0.098 4.222 4.320 -0.001 0.000 0.212 85 A C 0.493 178.055 177.584 -0.036 0.000 1.178 85 A CA 1.094 53.120 52.037 -0.017 0.000 0.734 85 A CB -0.537 18.453 19.000 -0.016 0.000 0.774 85 A HN 0.461 nan 8.150 nan 0.000 0.481 86 K N -1.605 118.774 120.400 -0.034 0.000 3.160 86 K HA -0.133 4.186 4.320 -0.001 0.000 0.280 86 K C -0.874 175.647 176.600 -0.132 0.000 1.154 86 K CA 0.934 57.182 56.287 -0.065 0.000 0.822 86 K CB -0.842 31.619 32.500 -0.065 0.000 1.239 86 K HN 0.357 nan 8.250 nan 0.000 0.489 87 K N 1.556 121.900 120.400 -0.092 0.000 2.227 87 K HA 0.205 4.525 4.320 -0.001 0.000 0.280 87 K C 0.107 176.687 176.600 -0.033 0.000 1.041 87 K CA -0.409 55.811 56.287 -0.112 0.000 0.905 87 K CB 0.545 33.025 32.500 -0.032 0.000 1.068 87 K HN 0.091 nan 8.250 nan 0.000 0.470 88 H N 0.790 119.906 119.070 0.075 0.000 3.073 88 H HA 0.037 4.593 4.556 -0.001 0.000 0.340 88 H C 0.103 175.577 175.328 0.243 0.000 1.054 88 H CA 0.239 56.376 56.048 0.148 0.000 1.372 88 H CB 0.171 29.996 29.762 0.104 0.000 1.314 88 H HN 0.128 nan 8.280 nan 0.000 0.603 89 V N 3.601 123.768 119.914 0.421 0.000 2.733 89 V HA 0.202 4.321 4.120 -0.001 0.000 0.306 89 V C -0.489 175.679 176.094 0.123 0.000 1.084 89 V CA -1.031 61.410 62.300 0.235 0.000 0.905 89 V CB 1.816 33.697 31.823 0.097 0.000 1.010 89 V HN 0.583 nan 8.190 nan 0.000 0.424 90 F N 4.320 124.009 119.950 -0.435 0.000 2.421 90 F HA 0.755 5.281 4.527 -0.001 0.000 0.337 90 F C -0.128 175.438 175.800 -0.390 0.000 1.105 90 F CA -0.343 57.244 58.000 -0.689 0.000 1.049 90 F CB 1.273 39.372 39.000 -1.501 0.000 1.139 90 F HN 0.725 nan 8.300 nan 0.000 0.479 91 C N 7.664 126.493 119.300 -0.784 0.000 2.364 91 C HA 0.435 4.894 4.460 -0.001 0.000 0.324 91 C C -0.163 174.381 174.990 -0.743 0.000 1.234 91 C CA -0.606 58.044 59.018 -0.614 0.000 1.417 91 C CB 0.301 27.749 27.740 -0.487 0.000 2.101 91 C HN 0.872 nan 8.230 nan 0.000 0.466 92 E N 3.132 123.089 120.200 -0.406 0.000 2.422 92 E HA 0.045 4.394 4.350 -0.001 0.000 0.260 92 E C 0.050 176.595 176.600 -0.093 0.000 1.108 92 E CA 0.252 56.588 56.400 -0.106 0.000 0.943 92 E CB 0.582 30.380 29.700 0.164 0.000 0.961 92 E HN 0.626 nan 8.360 nan 0.000 0.443 93 K N 3.389 123.802 120.400 0.021 0.000 2.448 93 K HA 0.099 4.419 4.320 -0.001 0.000 0.278 93 K C -2.287 174.420 176.600 0.179 0.000 1.009 93 K CA -0.976 55.333 56.287 0.037 0.000 0.995 93 K CB 0.165 32.756 32.500 0.152 0.000 0.917 93 K HN 0.231 nan 8.250 nan 0.000 0.481 94 P HA 0.131 nan 4.420 nan 0.000 0.284 94 P C 1.214 178.588 177.300 0.124 0.000 1.258 94 P CA -0.567 62.569 63.100 0.059 0.000 0.824 94 P CB 1.021 32.757 31.700 0.060 0.000 1.038 95 L N 0.115 121.330 121.223 -0.014 0.000 1.991 95 L HA -0.184 4.155 4.340 -0.001 0.000 0.221 95 L C 1.424 178.378 176.870 0.141 0.000 1.079 95 L CA 2.144 56.996 54.840 0.019 0.000 0.778 95 L CB -0.555 41.462 42.059 -0.069 0.000 0.893 95 L HN 0.588 nan 8.230 nan 0.000 0.437 96 S N -3.467 112.270 115.700 0.062 0.000 2.595 96 S HA 0.314 4.784 4.470 -0.001 0.000 0.270 96 S C -0.357 174.252 174.600 0.016 0.000 1.145 96 S CA -0.777 57.446 58.200 0.038 0.000 0.825 96 S CB 1.049 64.273 63.200 0.040 0.000 1.107 96 S HN -0.035 nan 8.310 nan 0.000 0.461 97 L N 2.498 123.732 121.223 0.018 0.000 2.585 97 L HA 0.439 4.778 4.340 -0.001 0.000 0.226 97 L C 0.821 177.760 176.870 0.114 0.000 1.113 97 L CA 0.530 55.395 54.840 0.043 0.000 0.876 97 L CB -0.560 41.524 42.059 0.042 0.000 1.072 97 L HN 0.681 nan 8.230 nan 0.000 0.468 98 N N 0.314 119.068 118.700 0.090 0.000 2.425 98 N HA 0.024 4.763 4.740 -0.001 0.000 0.268 98 N C 0.986 176.566 175.510 0.116 0.000 0.991 98 N CA -0.158 52.965 53.050 0.121 0.000 0.931 98 N CB 1.790 40.317 38.487 0.067 0.000 1.130 98 N HN -0.006 nan 8.380 nan 0.000 0.493 99 L N 5.379 126.713 121.223 0.185 0.000 2.042 99 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 99 L C 2.235 179.151 176.870 0.077 0.000 1.076 99 L CA 2.086 57.012 54.840 0.144 0.000 0.749 99 L CB -0.550 41.655 42.059 0.244 0.000 0.893 99 L HN 0.769 nan 8.230 nan 0.000 0.432 100 A N -0.877 121.981 122.820 0.063 0.000 1.902 100 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 100 A C 1.948 179.551 177.584 0.033 0.000 1.181 100 A CA 1.785 53.846 52.037 0.039 0.000 0.623 100 A CB -0.835 18.182 19.000 0.029 0.000 0.818 100 A HN 0.497 nan 8.150 nan 0.000 0.443 101 D N -0.041 120.381 120.400 0.036 0.000 2.116 101 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 101 D C 2.020 178.336 176.300 0.027 0.000 0.998 101 D CA 1.607 55.626 54.000 0.032 0.000 0.836 101 D CB -0.641 40.179 40.800 0.035 0.000 0.951 101 D HN 0.219 nan 8.370 nan 0.000 0.449 102 V N 1.488 121.419 119.914 0.027 0.000 2.287 102 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 102 V C 1.929 178.030 176.094 0.012 0.000 1.053 102 V CA 1.900 64.209 62.300 0.014 0.000 1.027 102 V CB -0.462 31.364 31.823 0.005 0.000 0.646 102 V HN 0.144 nan 8.190 nan 0.000 0.447 103 D N -0.211 120.200 120.400 0.018 0.000 2.149 103 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 103 D C 2.416 178.726 176.300 0.015 0.000 0.990 103 D CA 1.216 55.226 54.000 0.016 0.000 0.839 103 D CB -0.225 40.587 40.800 0.019 0.000 0.948 103 D HN 0.445 nan 8.370 nan 0.000 0.460 104 R N 0.063 120.573 120.500 0.018 0.000 2.081 104 R HA -0.021 4.318 4.340 -0.001 0.000 0.235 104 R C 2.546 178.856 176.300 0.018 0.000 1.131 104 R CA 0.861 56.972 56.100 0.018 0.000 0.960 104 R CB -0.332 29.980 30.300 0.020 0.000 0.856 104 R HN 0.258 nan 8.270 nan 0.000 0.436 105 M N 0.393 120.003 119.600 0.016 0.000 2.080 105 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 105 M C 2.332 178.639 176.300 0.011 0.000 1.068 105 M CA 1.776 57.083 55.300 0.012 0.000 1.109 105 M CB -0.434 32.167 32.600 0.002 0.000 1.342 105 M HN 0.100 nan 8.290 nan 0.000 0.405 106 I N -0.131 120.444 120.570 0.008 0.000 2.142 106 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 106 I C 2.589 178.716 176.117 0.017 0.000 1.078 106 I CA 1.494 62.800 61.300 0.010 0.000 1.343 106 I CB -0.600 37.404 38.000 0.006 0.000 1.046 106 I HN 0.403 nan 8.210 nan 0.000 0.405 107 E N 1.271 121.480 120.200 0.016 0.000 2.033 107 E HA -0.284 4.065 4.350 -0.001 0.000 0.199 107 E C 2.076 178.689 176.600 0.021 0.000 1.011 107 E CA 1.674 58.085 56.400 0.018 0.000 0.815 107 E CB 0.006 29.715 29.700 0.016 0.000 0.755 107 E HN 0.365 nan 8.360 nan 0.000 0.451 108 E N -0.098 120.115 120.200 0.022 0.000 2.051 108 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 108 E C 2.389 179.007 176.600 0.031 0.000 0.991 108 E CA 1.977 58.392 56.400 0.024 0.000 0.799 108 E CB -0.699 29.016 29.700 0.024 0.000 0.748 108 E HN 0.582 nan 8.360 nan 0.000 0.449 109 T N -0.430 114.145 114.554 0.036 0.000 2.833 109 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 109 T C 1.945 176.677 174.700 0.053 0.000 1.054 109 T CA 1.610 63.741 62.100 0.052 0.000 1.135 109 T CB -0.088 68.817 68.868 0.060 0.000 0.869 109 T HN 0.061 nan 8.240 nan 0.000 0.466 110 K N 1.202 121.627 120.400 0.041 0.000 2.057 110 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 110 K C 2.451 179.073 176.600 0.035 0.000 1.049 110 K CA 1.043 57.353 56.287 0.038 0.000 0.931 110 K CB -0.074 32.444 32.500 0.028 0.000 0.714 110 K HN 0.324 nan 8.250 nan 0.000 0.440 111 K N 0.023 120.440 120.400 0.030 0.000 2.009 111 K HA -0.135 4.184 4.320 -0.001 0.000 0.210 111 K C 2.044 178.661 176.600 0.027 0.000 1.049 111 K CA 1.455 57.757 56.287 0.025 0.000 0.929 111 K CB -0.231 32.281 32.500 0.020 0.000 0.714 111 K HN 0.193 nan 8.250 nan 0.000 0.440 112 A N 1.516 124.356 122.820 0.032 0.000 2.216 112 A HA -0.138 4.181 4.320 -0.001 0.000 0.214 112 A C 0.380 177.990 177.584 0.043 0.000 1.160 112 A CA 1.050 53.105 52.037 0.030 0.000 0.725 112 A CB -0.400 18.617 19.000 0.029 0.000 0.784 112 A HN 0.497 nan 8.150 nan 0.000 0.472 113 D N -1.368 119.065 120.400 0.055 0.000 2.708 113 D HA -0.142 4.498 4.640 -0.001 0.000 0.236 113 D C -0.026 176.353 176.300 0.132 0.000 1.146 113 D CA 1.116 55.161 54.000 0.074 0.000 0.662 113 D CB -1.836 38.999 40.800 0.058 0.000 1.059 113 D HN 0.933 nan 8.370 nan 0.000 0.428 114 V N -1.569 118.437 119.914 0.153 0.000 2.513 114 V HA 0.601 4.721 4.120 -0.001 0.000 0.299 114 V C 1.091 177.346 176.094 0.268 0.000 1.035 114 V CA -1.204 61.282 62.300 0.310 0.000 0.889 114 V CB 1.678 33.640 31.823 0.230 0.000 0.988 114 V HN 0.126 nan 8.190 nan 0.000 0.440 115 I N 4.551 125.270 120.570 0.247 0.000 2.906 115 I HA -0.002 4.167 4.170 -0.001 0.000 0.301 115 I C -0.004 176.250 176.117 0.228 0.000 1.221 115 I CA 0.676 62.047 61.300 0.117 0.000 1.435 115 I CB 0.524 38.463 38.000 -0.103 0.000 1.345 115 I HN 0.624 nan 8.210 nan 0.000 0.558 116 L N 9.284 130.609 121.223 0.169 0.000 2.316 116 L HA 0.471 4.811 4.340 -0.001 0.000 0.280 116 L C -1.252 175.702 176.870 0.141 0.000 1.006 116 L CA -0.036 54.886 54.840 0.137 0.000 0.836 116 L CB 0.874 42.964 42.059 0.052 0.000 1.221 116 L HN 0.355 nan 8.230 nan 0.000 0.418 117 F N 3.728 123.673 119.950 -0.009 0.000 2.427 117 F HA 0.568 5.094 4.527 -0.001 0.000 0.346 117 F C 0.223 175.787 175.800 -0.393 0.000 1.120 117 F CA -0.252 57.712 58.000 -0.059 0.000 1.033 117 F CB 1.356 40.451 39.000 0.157 0.000 1.126 117 F HN 0.509 nan 8.300 nan 0.000 0.462 118 T N 4.381 118.733 114.554 -0.337 0.000 2.806 118 T HA 0.254 4.604 4.350 -0.001 0.000 0.290 118 T C 0.727 175.113 174.700 -0.524 0.000 0.966 118 T CA -0.267 61.525 62.100 -0.514 0.000 1.060 118 T CB 1.272 69.807 68.868 -0.555 0.000 0.927 118 T HN 0.821 nan 8.240 nan 0.000 0.485 119 G N 2.415 110.804 108.800 -0.684 0.000 3.353 119 G HA2 0.210 4.170 3.960 -0.001 0.000 0.247 119 G HA3 0.210 4.170 3.960 -0.001 0.000 0.247 119 G C -0.155 174.795 174.900 0.083 0.000 1.025 119 G CA -0.333 44.594 45.100 -0.289 0.000 1.863 119 G HN 0.603 nan 8.290 nan 0.000 0.635 120 F N 2.065 122.154 119.950 0.231 0.000 2.652 120 F HA 0.099 4.625 4.527 -0.001 0.000 0.352 120 F C 1.810 177.814 175.800 0.340 0.000 1.259 120 F CA -1.952 56.197 58.000 0.248 0.000 1.249 120 F CB -0.172 38.887 39.000 0.099 0.000 1.628 120 F HN 0.418 nan 8.300 nan 0.000 0.654 121 N N 1.910 120.913 118.700 0.504 0.000 2.272 121 N HA -0.218 4.522 4.740 -0.001 0.000 0.185 121 N C 1.487 177.163 175.510 0.278 0.000 1.014 121 N CA 1.098 54.371 53.050 0.372 0.000 0.870 121 N CB -0.203 38.209 38.487 -0.126 0.000 0.975 121 N HN 0.450 nan 8.380 nan 0.000 0.433 122 R N 0.524 121.128 120.500 0.174 0.000 2.189 122 R HA 0.105 4.444 4.340 -0.001 0.000 0.223 122 R C 2.193 178.590 176.300 0.162 0.000 1.092 122 R CA 0.566 56.779 56.100 0.188 0.000 0.989 122 R CB -0.206 30.207 30.300 0.189 0.000 0.876 122 R HN 0.329 nan 8.270 nan 0.000 0.457 123 R N -0.086 120.361 120.500 -0.088 0.000 2.200 123 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 123 R C 0.780 176.729 176.300 -0.585 0.000 1.127 123 R CA 1.137 56.890 56.100 -0.579 0.000 0.989 123 R CB -0.065 29.501 30.300 -1.224 0.000 0.869 123 R HN 0.236 nan 8.270 nan 0.000 0.459 124 F N -0.024 119.980 119.950 0.089 0.000 2.661 124 F HA 0.142 4.669 4.527 -0.001 0.000 0.306 124 F C 0.702 176.521 175.800 0.032 0.000 1.094 124 F CA -0.862 57.192 58.000 0.091 0.000 1.254 124 F CB 0.168 39.235 39.000 0.111 0.000 1.040 124 F HN -0.143 nan 8.300 nan 0.000 0.562 125 D N 2.465 122.923 120.400 0.097 0.000 2.450 125 D HA -0.065 4.574 4.640 -0.001 0.000 0.247 125 D C 1.678 177.912 176.300 -0.110 0.000 1.162 125 D CA 0.116 54.055 54.000 -0.100 0.000 0.879 125 D CB 0.873 41.470 40.800 -0.338 0.000 1.163 125 D HN 0.373 nan 8.370 nan 0.000 0.472 126 R N 4.287 124.715 120.500 -0.120 0.000 2.096 126 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 126 R C 0.941 177.176 176.300 -0.108 0.000 1.127 126 R CA 1.109 57.166 56.100 -0.072 0.000 0.968 126 R CB -0.151 30.111 30.300 -0.063 0.000 0.861 126 R HN 0.398 nan 8.270 nan 0.000 0.440 127 N N 0.381 118.935 118.700 -0.244 0.000 2.106 127 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 127 N C 1.628 177.100 175.510 -0.064 0.000 1.029 127 N CA 1.340 54.251 53.050 -0.233 0.000 0.848 127 N CB -0.367 37.889 38.487 -0.386 0.000 1.007 127 N HN 0.198 nan 8.380 nan 0.000 0.423 128 F N 1.725 121.657 119.950 -0.031 0.000 2.186 128 F HA 0.037 4.564 4.527 -0.001 0.000 0.299 128 F C 2.417 178.239 175.800 0.038 0.000 1.090 128 F CA 0.432 58.434 58.000 0.002 0.000 1.307 128 F CB -0.814 38.204 39.000 0.030 0.000 1.019 128 F HN 0.028 nan 8.300 nan 0.000 0.489 129 K N 0.679 121.210 120.400 0.219 0.000 2.097 129 K HA -0.230 4.089 4.320 -0.001 0.000 0.206 129 K C 2.234 178.873 176.600 0.064 0.000 1.049 129 K CA 1.344 57.731 56.287 0.166 0.000 0.933 129 K CB -0.021 32.558 32.500 0.131 0.000 0.717 129 K HN -0.044 nan 8.250 nan 0.000 0.442 130 K N 1.389 121.813 120.400 0.041 0.000 2.026 130 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 130 K C 2.010 178.608 176.600 -0.004 0.000 1.048 130 K CA 1.375 57.667 56.287 0.008 0.000 0.929 130 K CB -0.501 31.994 32.500 -0.008 0.000 0.713 130 K HN 0.270 nan 8.250 nan 0.000 0.439 131 L N 0.566 121.798 121.223 0.015 0.000 2.017 131 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 131 L C 2.437 179.275 176.870 -0.053 0.000 1.073 131 L CA 1.662 56.502 54.840 0.001 0.000 0.745 131 L CB -0.469 41.614 42.059 0.041 0.000 0.894 131 L HN 0.197 nan 8.230 nan 0.000 0.432 132 K N 0.489 120.835 120.400 -0.090 0.000 2.034 132 K HA -0.285 4.035 4.320 -0.001 0.000 0.214 132 K C 1.840 178.324 176.600 -0.193 0.000 1.051 132 K CA 2.490 58.626 56.287 -0.252 0.000 0.931 132 K CB -0.264 31.908 32.500 -0.547 0.000 0.715 132 K HN 0.548 nan 8.250 nan 0.000 0.446 133 E N -0.181 119.949 120.200 -0.117 0.000 2.072 133 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 133 E C 2.032 178.592 176.600 -0.067 0.000 0.985 133 E CA 1.145 57.498 56.400 -0.079 0.000 0.801 133 E CB -0.183 29.495 29.700 -0.035 0.000 0.750 133 E HN 0.441 nan 8.360 nan 0.000 0.452 134 A N 0.914 123.701 122.820 -0.055 0.000 1.883 134 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 134 A C 2.517 180.063 177.584 -0.063 0.000 1.186 134 A CA 1.442 53.450 52.037 -0.047 0.000 0.624 134 A CB -0.831 18.150 19.000 -0.032 0.000 0.822 134 A HN 0.135 nan 8.150 nan 0.000 0.444 135 V N 0.468 120.334 119.914 -0.080 0.000 2.343 135 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 135 V C 2.604 178.637 176.094 -0.102 0.000 1.051 135 V CA 2.398 64.640 62.300 -0.097 0.000 1.036 135 V CB -0.785 30.968 31.823 -0.118 0.000 0.654 135 V HN 0.876 nan 8.190 nan 0.000 0.451 136 E N 0.301 120.436 120.200 -0.109 0.000 2.150 136 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 136 E C 1.716 178.274 176.600 -0.070 0.000 0.985 136 E CA 1.394 57.736 56.400 -0.097 0.000 0.814 136 E CB -0.187 29.448 29.700 -0.109 0.000 0.752 136 E HN 0.574 nan 8.360 nan 0.000 0.466 137 N N 0.010 118.673 118.700 -0.062 0.000 2.550 137 N HA -0.007 4.732 4.740 -0.001 0.000 0.186 137 N C 0.975 176.455 175.510 -0.049 0.000 1.110 137 N CA 1.162 54.184 53.050 -0.047 0.000 0.912 137 N CB 0.712 39.177 38.487 -0.038 0.000 0.968 137 N HN 0.441 nan 8.380 nan 0.000 0.448 138 G N -0.432 108.331 108.800 -0.061 0.000 2.163 138 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.213 138 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.213 138 G C 1.094 175.954 174.900 -0.068 0.000 0.991 138 G CA 0.822 45.883 45.100 -0.065 0.000 0.653 138 G HN 0.444 nan 8.290 nan 0.000 0.518 139 T N -0.722 113.795 114.554 -0.062 0.000 2.915 139 T HA 0.143 4.492 4.350 -0.001 0.000 0.269 139 T C 2.094 176.754 174.700 -0.067 0.000 1.071 139 T CA 1.898 63.965 62.100 -0.054 0.000 1.132 139 T CB -0.272 68.573 68.868 -0.039 0.000 0.878 139 T HN 1.249 nan 8.240 nan 0.000 0.479 140 I N -1.405 119.110 120.570 -0.093 0.000 3.927 140 I HA 0.712 4.881 4.170 -0.001 0.000 0.332 140 I C 1.139 177.140 176.117 -0.193 0.000 1.485 140 I CA -0.502 60.720 61.300 -0.131 0.000 1.131 140 I CB -0.308 37.617 38.000 -0.125 0.000 1.092 140 I HN 0.383 nan 8.210 nan 0.000 0.410 141 G N 1.938 110.647 108.800 -0.152 0.000 2.547 141 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.271 141 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.271 141 G C -0.131 174.662 174.900 -0.179 0.000 1.209 141 G CA 0.243 45.246 45.100 -0.161 0.000 0.959 141 G HN 0.684 nan 8.290 nan 0.000 0.563 142 K N 2.153 122.436 120.400 -0.195 0.000 2.312 142 K HA 0.503 4.823 4.320 -0.001 0.000 0.287 142 K C -2.271 174.184 176.600 -0.243 0.000 1.062 142 K CA -1.370 54.830 56.287 -0.145 0.000 0.934 142 K CB 0.901 33.383 32.500 -0.031 0.000 1.027 142 K HN 0.228 nan 8.250 nan 0.000 0.478 143 P HA 0.062 nan 4.420 nan 0.000 0.271 143 P C -0.703 176.616 177.300 0.032 0.000 1.216 143 P CA 0.090 63.087 63.100 -0.172 0.000 0.771 143 P CB 0.744 32.344 31.700 -0.167 0.000 0.864 144 H N 0.230 119.211 119.070 -0.148 0.000 2.430 144 H HA 0.229 4.785 4.556 -0.001 0.000 0.297 144 H C -0.046 175.336 175.328 0.091 0.000 1.016 144 H CA -0.006 56.024 56.048 -0.030 0.000 1.294 144 H CB 0.794 30.533 29.762 -0.038 0.000 1.465 144 H HN 0.094 nan 8.280 nan 0.000 0.547 145 V N 2.285 122.380 119.914 0.302 0.000 2.623 145 V HA 0.167 4.287 4.120 -0.001 0.000 0.304 145 V C -1.081 175.126 176.094 0.190 0.000 1.054 145 V CA -0.765 61.693 62.300 0.264 0.000 0.882 145 V CB 2.618 34.625 31.823 0.307 0.000 1.002 145 V HN 0.079 nan 8.190 nan 0.000 0.424 146 L N 4.780 126.098 121.223 0.158 0.000 2.309 146 L HA 0.832 5.171 4.340 -0.001 0.000 0.282 146 L C -0.334 176.619 176.870 0.138 0.000 1.036 146 L CA -0.097 54.820 54.840 0.129 0.000 0.806 146 L CB 1.355 43.502 42.059 0.148 0.000 1.220 146 L HN 0.667 nan 8.230 nan 0.000 0.429 147 R N 4.651 125.216 120.500 0.110 0.000 2.480 147 R HA 0.710 5.049 4.340 -0.001 0.000 0.306 147 R C -1.575 174.769 176.300 0.073 0.000 0.958 147 R CA -0.350 55.806 56.100 0.094 0.000 0.861 147 R CB 1.089 31.442 30.300 0.089 0.000 1.171 147 R HN 0.729 nan 8.270 nan 0.000 0.445 148 I N 2.415 123.017 120.570 0.053 0.000 2.466 148 I HA 0.364 4.534 4.170 -0.001 0.000 0.289 148 I C -0.515 175.621 176.117 0.030 0.000 1.026 148 I CA -0.575 60.733 61.300 0.014 0.000 1.078 148 I CB 2.640 40.619 38.000 -0.036 0.000 1.249 148 I HN 0.448 nan 8.210 nan 0.000 0.429 149 T N 4.005 118.589 114.554 0.051 0.000 2.792 149 T HA 0.452 4.802 4.350 -0.001 0.000 0.280 149 T C -0.489 174.250 174.700 0.064 0.000 0.990 149 T CA -0.519 61.623 62.100 0.070 0.000 0.960 149 T CB 1.262 70.199 68.868 0.114 0.000 0.939 149 T HN 0.471 nan 8.240 nan 0.000 0.439 150 S N 3.754 119.483 115.700 0.050 0.000 2.756 150 S HA 0.511 4.980 4.470 -0.001 0.000 0.303 150 S C -0.444 174.192 174.600 0.060 0.000 1.135 150 S CA -0.929 57.308 58.200 0.062 0.000 1.066 150 S CB 0.960 64.183 63.200 0.038 0.000 1.008 150 S HN 0.539 nan 8.310 nan 0.000 0.482 151 R N 1.656 122.196 120.500 0.068 0.000 2.628 151 R HA 0.542 4.881 4.340 -0.001 0.000 0.288 151 R C -1.500 174.787 176.300 -0.021 0.000 0.980 151 R CA -0.967 55.134 56.100 0.001 0.000 0.891 151 R CB 1.427 31.698 30.300 -0.048 0.000 1.188 151 R HN 0.384 nan 8.270 nan 0.000 0.450 152 D N 2.686 123.039 120.400 -0.077 0.000 2.277 152 D HA 0.185 4.824 4.640 -0.001 0.000 0.250 152 D C -1.442 174.607 176.300 -0.418 0.000 1.032 152 D CA -2.041 51.834 54.000 -0.208 0.000 0.947 152 D CB 1.342 42.097 40.800 -0.075 0.000 1.159 152 D HN 0.186 nan 8.370 nan 0.000 0.460 153 P HA 0.044 nan 4.420 nan 0.000 0.223 153 P C -0.407 176.652 177.300 -0.401 0.000 1.151 153 P CA 0.744 63.422 63.100 -0.705 0.000 0.787 153 P CB 0.611 31.523 31.700 -1.313 0.000 0.788 154 A N -1.050 121.592 122.820 -0.296 0.000 2.612 154 A HA 0.656 4.976 4.320 -0.001 0.000 0.293 154 A C -3.104 174.423 177.584 -0.096 0.000 1.075 154 A CA -1.481 50.464 52.037 -0.153 0.000 0.680 154 A CB 0.497 19.432 19.000 -0.110 0.000 1.279 154 A HN -0.214 nan 8.150 nan 0.000 0.411 155 P HA 0.475 nan 4.420 nan 0.000 0.274 155 P C -2.368 174.918 177.300 -0.023 0.000 1.237 155 P CA -0.819 62.267 63.100 -0.025 0.000 0.793 155 P CB -0.053 31.642 31.700 -0.010 0.000 0.977 156 P HA 0.381 nan 4.420 nan 0.000 0.293 156 P C -2.575 174.730 177.300 0.007 0.000 1.304 156 P CA -1.865 61.192 63.100 -0.071 0.000 0.767 156 P CB -1.229 30.322 31.700 -0.247 0.000 1.247 157 P HA 0.135 nan 4.420 nan 0.000 0.269 157 P C 1.192 178.561 177.300 0.114 0.000 1.209 157 P CA 0.044 63.178 63.100 0.057 0.000 0.776 157 P CB 0.277 32.010 31.700 0.056 0.000 0.876 158 L N 1.623 122.891 121.223 0.075 0.000 2.043 158 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 158 L C 1.976 178.891 176.870 0.075 0.000 1.075 158 L CA 1.972 56.852 54.840 0.067 0.000 0.752 158 L CB -0.652 41.431 42.059 0.039 0.000 0.891 158 L HN 0.522 nan 8.230 nan 0.000 0.432 159 D N -1.266 119.180 120.400 0.076 0.000 2.178 159 D HA -0.295 4.344 4.640 -0.001 0.000 0.202 159 D C 2.039 178.384 176.300 0.075 0.000 0.974 159 D CA 1.178 55.213 54.000 0.059 0.000 0.841 159 D CB -0.699 40.130 40.800 0.048 0.000 0.953 159 D HN 0.414 nan 8.370 nan 0.000 0.478 160 Y N 1.285 121.586 120.300 0.001 0.000 2.097 160 Y HA -0.140 4.410 4.550 -0.001 0.000 0.282 160 Y C 2.367 178.270 175.900 0.005 0.000 1.152 160 Y CA 1.634 59.735 58.100 0.002 0.000 1.136 160 Y CB -0.367 38.096 38.460 0.005 0.000 0.975 160 Y HN -0.126 nan 8.280 nan 0.000 0.498 161 I N 0.098 120.758 120.570 0.150 0.000 2.248 161 I HA -0.371 3.798 4.170 -0.001 0.000 0.248 161 I C 2.476 178.556 176.117 -0.061 0.000 1.107 161 I CA 1.551 62.883 61.300 0.053 0.000 1.373 161 I CB -0.400 37.653 38.000 0.087 0.000 1.055 161 I HN 0.217 nan 8.210 nan 0.000 0.418 162 R N 0.091 120.563 120.500 -0.047 0.000 2.120 162 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 162 R C 1.682 177.930 176.300 -0.086 0.000 1.123 162 R CA 1.582 57.653 56.100 -0.049 0.000 0.975 162 R CB -0.096 30.189 30.300 -0.026 0.000 0.866 162 R HN 0.421 nan 8.270 nan 0.000 0.446 163 V N -1.906 117.914 119.914 -0.156 0.000 3.214 163 V HA 0.161 4.280 4.120 -0.001 0.000 0.330 163 V C 1.356 177.303 176.094 -0.244 0.000 1.403 163 V CA 0.435 62.635 62.300 -0.167 0.000 1.143 163 V CB 0.707 32.442 31.823 -0.147 0.000 1.098 163 V HN 0.152 nan 8.190 nan 0.000 0.463 164 S N 0.137 115.665 115.700 -0.287 0.000 2.470 164 S HA 0.342 4.812 4.470 -0.001 0.000 0.225 164 S C 1.869 176.403 174.600 -0.111 0.000 1.006 164 S CA 1.085 59.098 58.200 -0.311 0.000 0.934 164 S CB 0.089 63.105 63.200 -0.308 0.000 0.778 164 S HN 1.832 nan 8.310 nan 0.000 0.517 165 G N 0.416 109.183 108.800 -0.056 0.000 2.175 165 G HA2 0.264 4.223 3.960 -0.001 0.000 0.244 165 G HA3 0.264 4.223 3.960 -0.001 0.000 0.244 165 G C 0.985 175.917 174.900 0.053 0.000 0.982 165 G CA 0.079 45.191 45.100 0.021 0.000 0.641 165 G HN 1.919 nan 8.290 nan 0.000 0.527 166 G N -1.309 107.499 108.800 0.013 0.000 2.746 166 G HA2 0.047 4.006 3.960 -0.001 0.000 0.685 166 G HA3 0.047 4.006 3.960 -0.001 0.000 0.685 166 G C 0.795 175.680 174.900 -0.025 0.000 1.350 166 G CA 0.008 45.108 45.100 -0.000 0.000 0.837 166 G HN 1.257 nan 8.290 nan 0.000 0.564 167 I N -0.242 120.229 120.570 -0.164 0.000 2.335 167 I HA -0.124 4.045 4.170 -0.001 0.000 0.251 167 I C 2.465 178.476 176.117 -0.177 0.000 1.129 167 I CA 2.036 63.197 61.300 -0.232 0.000 1.402 167 I CB -0.180 37.558 38.000 -0.437 0.000 1.069 167 I HN 0.481 nan 8.210 nan 0.000 0.424 168 F N -0.407 119.594 119.950 0.085 0.000 2.325 168 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 168 F C 1.893 177.801 175.800 0.180 0.000 1.090 168 F CA 0.714 58.803 58.000 0.148 0.000 1.392 168 F CB -0.521 38.590 39.000 0.185 0.000 1.053 168 F HN 0.051 nan 8.300 nan 0.000 0.521 169 L N -0.740 120.642 121.223 0.266 0.000 2.298 169 L HA 0.013 4.353 4.340 -0.001 0.000 0.209 169 L C 1.761 178.706 176.870 0.125 0.000 1.084 169 L CA 1.340 56.284 54.840 0.172 0.000 0.816 169 L CB -0.699 41.435 42.059 0.126 0.000 0.967 169 L HN -0.016 nan 8.230 nan 0.000 0.460 170 D N -1.823 118.645 120.400 0.112 0.000 2.277 170 D HA -0.076 4.563 4.640 -0.001 0.000 0.209 170 D C 2.097 178.488 176.300 0.153 0.000 0.970 170 D CA 0.733 54.812 54.000 0.131 0.000 0.874 170 D CB 0.529 41.418 40.800 0.148 0.000 0.982 170 D HN 0.162 nan 8.370 nan 0.000 0.504 171 M N -1.416 118.255 119.600 0.118 0.000 2.971 171 M HA 0.065 4.544 4.480 -0.001 0.000 0.238 171 M C 1.249 177.598 176.300 0.082 0.000 1.582 171 M CA 0.689 56.070 55.300 0.134 0.000 1.223 171 M CB 0.347 32.993 32.600 0.077 0.000 1.238 171 M HN -0.189 nan 8.290 nan 0.000 0.568 172 T N 1.831 116.387 114.554 0.003 0.000 2.962 172 T HA -0.072 4.278 4.350 -0.001 0.000 0.270 172 T C 1.719 176.259 174.700 -0.267 0.000 1.088 172 T CA 1.332 63.306 62.100 -0.209 0.000 1.127 172 T CB -0.603 68.103 68.868 -0.271 0.000 0.883 172 T HN 0.488 nan 8.240 nan 0.000 0.493 173 I N 1.038 121.637 120.570 0.049 0.000 2.143 173 I HA -0.376 3.793 4.170 -0.001 0.000 0.245 173 I C 2.462 178.494 176.117 -0.141 0.000 1.068 173 I CA 1.810 63.178 61.300 0.114 0.000 1.326 173 I CB -0.160 37.882 38.000 0.070 0.000 1.028 173 I HN 0.351 nan 8.210 nan 0.000 0.412 174 H N 0.675 119.695 119.070 -0.084 0.000 2.389 174 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 174 H C 1.779 176.956 175.328 -0.252 0.000 1.081 174 H CA 1.726 57.654 56.048 -0.200 0.000 1.345 174 H CB -0.250 29.486 29.762 -0.043 0.000 1.393 174 H HN 0.521 nan 8.280 nan 0.000 0.520 175 D N 0.313 120.643 120.400 -0.116 0.000 2.183 175 D HA -0.094 4.546 4.640 -0.001 0.000 0.203 175 D C 2.035 178.234 176.300 -0.169 0.000 0.969 175 D CA 0.463 54.352 54.000 -0.185 0.000 0.842 175 D CB -0.380 40.277 40.800 -0.239 0.000 0.957 175 D HN 0.223 nan 8.370 nan 0.000 0.484 176 F N 1.621 121.522 119.950 -0.081 0.000 2.102 176 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 176 F C 2.272 177.990 175.800 -0.137 0.000 1.105 176 F CA 0.954 58.897 58.000 -0.095 0.000 1.239 176 F CB -0.922 38.016 39.000 -0.104 0.000 0.991 176 F HN -0.078 nan 8.300 nan 0.000 0.474 177 D N -0.250 120.085 120.400 -0.108 0.000 2.104 177 D HA -0.250 4.390 4.640 -0.001 0.000 0.194 177 D C 2.188 178.424 176.300 -0.107 0.000 0.994 177 D CA 1.257 55.090 54.000 -0.279 0.000 0.830 177 D CB -0.163 40.050 40.800 -0.978 0.000 0.959 177 D HN 0.072 nan 8.370 nan 0.000 0.452 178 M N 0.324 119.860 119.600 -0.106 0.000 2.149 178 M HA -0.034 4.446 4.480 -0.001 0.000 0.261 178 M C 1.907 178.255 176.300 0.082 0.000 1.064 178 M CA 1.726 57.024 55.300 -0.003 0.000 1.102 178 M CB -0.606 31.933 32.600 -0.102 0.000 1.369 178 M HN 0.119 nan 8.290 nan 0.000 0.408 179 A N -0.012 122.869 122.820 0.102 0.000 1.877 179 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 179 A C 2.265 180.009 177.584 0.266 0.000 1.186 179 A CA 2.023 54.195 52.037 0.225 0.000 0.620 179 A CB -0.639 18.557 19.000 0.326 0.000 0.822 179 A HN 0.589 nan 8.150 nan 0.000 0.443 180 R N -2.287 118.353 120.500 0.233 0.000 2.075 180 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 180 R C 2.204 178.602 176.300 0.164 0.000 1.126 180 R CA 1.605 57.833 56.100 0.213 0.000 0.963 180 R CB -0.573 29.816 30.300 0.148 0.000 0.858 180 R HN 0.668 nan 8.270 nan 0.000 0.435 181 Y N 1.765 122.069 120.300 0.008 0.000 2.070 181 Y HA -0.241 4.308 4.550 -0.001 0.000 0.280 181 Y C 2.049 177.927 175.900 -0.035 0.000 1.148 181 Y CA 1.417 59.501 58.100 -0.026 0.000 1.125 181 Y CB -0.252 38.174 38.460 -0.056 0.000 0.975 181 Y HN -0.105 nan 8.280 nan 0.000 0.492 182 I N -0.146 120.366 120.570 -0.096 0.000 2.179 182 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 182 I C 2.156 178.158 176.117 -0.191 0.000 1.088 182 I CA 1.502 62.673 61.300 -0.215 0.000 1.357 182 I CB -1.102 36.833 38.000 -0.109 0.000 1.051 182 I HN 0.356 nan 8.210 nan 0.000 0.409 183 M N -0.187 119.317 119.600 -0.160 0.000 2.447 183 M HA 0.142 4.621 4.480 -0.001 0.000 0.264 183 M C 1.480 177.673 176.300 -0.178 0.000 1.095 183 M CA 0.872 56.011 55.300 -0.268 0.000 1.125 183 M CB -0.948 31.279 32.600 -0.622 0.000 1.389 183 M HN 0.430 nan 8.290 nan 0.000 0.459 184 G N 2.889 111.636 108.800 -0.088 0.000 2.198 184 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 184 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 184 G C -0.163 174.732 174.900 -0.009 0.000 1.042 184 G CA 0.800 45.871 45.100 -0.047 0.000 0.791 184 G HN 0.624 nan 8.290 nan 0.000 0.502 185 E N -1.648 118.578 120.200 0.043 0.000 2.416 185 E HA 0.598 4.947 4.350 -0.001 0.000 0.280 185 E C -0.937 175.796 176.600 0.220 0.000 1.055 185 E CA -1.301 55.158 56.400 0.099 0.000 0.825 185 E CB 0.831 30.573 29.700 0.070 0.000 1.312 185 E HN -0.008 nan 8.360 nan 0.000 0.452 186 E N 0.646 120.954 120.200 0.181 0.000 2.349 186 E HA 0.276 4.626 4.350 -0.001 0.000 0.265 186 E C -0.204 176.485 176.600 0.149 0.000 1.064 186 E CA -0.608 55.880 56.400 0.147 0.000 0.886 186 E CB 1.671 31.409 29.700 0.063 0.000 1.036 186 E HN 0.331 nan 8.360 nan 0.000 0.413 187 V N 2.719 122.610 119.914 -0.038 0.000 2.530 187 V HA 0.024 4.143 4.120 -0.001 0.000 0.282 187 V C 1.318 177.325 176.094 -0.146 0.000 1.048 187 V CA 0.088 62.222 62.300 -0.277 0.000 0.997 187 V CB 0.854 32.446 31.823 -0.384 0.000 0.987 187 V HN 0.642 nan 8.190 nan 0.000 0.477 188 E N 2.647 122.772 120.200 -0.126 0.000 2.413 188 E HA 0.167 4.516 4.350 -0.001 0.000 0.203 188 E C 0.321 176.872 176.600 -0.082 0.000 0.957 188 E CA 0.139 56.495 56.400 -0.074 0.000 0.950 188 E CB 1.249 30.930 29.700 -0.031 0.000 0.957 188 E HN 0.792 nan 8.360 nan 0.000 0.497 189 E N 0.484 120.621 120.200 -0.106 0.000 2.352 189 E HA 0.350 4.700 4.350 -0.001 0.000 0.280 189 E C -1.809 174.740 176.600 -0.085 0.000 0.930 189 E CA -0.499 55.856 56.400 -0.075 0.000 0.765 189 E CB 2.275 31.951 29.700 -0.039 0.000 1.219 189 E HN -0.188 nan 8.360 nan 0.000 0.434 190 V N 3.896 123.773 119.914 -0.061 0.000 2.735 190 V HA 0.592 4.711 4.120 -0.001 0.000 0.310 190 V C -1.068 175.053 176.094 0.046 0.000 1.061 190 V CA -0.803 61.474 62.300 -0.040 0.000 0.913 190 V CB 1.686 33.436 31.823 -0.122 0.000 1.005 190 V HN 0.672 nan 8.190 nan 0.000 0.428 191 F N 3.268 123.184 119.950 -0.058 0.000 2.540 191 F HA 0.877 5.404 4.527 -0.001 0.000 0.317 191 F C -0.112 175.662 175.800 -0.044 0.000 1.104 191 F CA -0.397 57.575 58.000 -0.048 0.000 0.913 191 F CB 1.580 40.567 39.000 -0.021 0.000 1.170 191 F HN 0.654 nan 8.300 nan 0.000 0.450 192 A N 4.265 126.510 122.820 -0.958 0.000 2.435 192 A HA 0.697 5.016 4.320 -0.001 0.000 0.304 192 A C -1.903 175.268 177.584 -0.688 0.000 1.064 192 A CA -0.492 51.174 52.037 -0.618 0.000 0.727 192 A CB 1.690 20.319 19.000 -0.619 0.000 1.284 192 A HN 0.709 nan 8.150 nan 0.000 0.415 193 D N -0.762 119.530 120.400 -0.180 0.000 2.596 193 D HA 0.729 5.368 4.640 -0.001 0.000 0.234 193 D C -0.358 176.023 176.300 0.135 0.000 1.181 193 D CA 0.531 54.516 54.000 -0.025 0.000 0.856 193 D CB 2.301 43.132 40.800 0.052 0.000 1.498 193 D HN 1.011 nan 8.370 nan 0.000 0.446 194 G N 0.003 108.868 108.800 0.107 0.000 2.698 194 G HA2 0.584 4.543 3.960 -0.001 0.000 0.293 194 G HA3 0.584 4.543 3.960 -0.001 0.000 0.293 194 G C -1.365 173.558 174.900 0.037 0.000 1.437 194 G CA -0.432 44.709 45.100 0.068 0.000 0.852 194 G HN 0.350 nan 8.290 nan 0.000 0.499 195 S N -1.572 114.136 115.700 0.013 0.000 2.661 195 S HA 0.692 5.161 4.470 -0.001 0.000 0.285 195 S C -0.766 173.831 174.600 -0.005 0.000 1.138 195 S CA -0.560 57.647 58.200 0.012 0.000 0.855 195 S CB 2.052 65.265 63.200 0.021 0.000 1.136 195 S HN 0.690 nan 8.310 nan 0.000 0.484 196 V N 2.746 122.660 119.914 -0.000 0.000 2.294 196 V HA 0.389 4.508 4.120 -0.001 0.000 0.272 196 V C -0.044 176.050 176.094 -0.001 0.000 1.027 196 V CA -0.091 62.206 62.300 -0.005 0.000 0.823 196 V CB 0.239 32.061 31.823 -0.002 0.000 1.030 196 V HN 0.776 nan 8.190 nan 0.000 0.457 197 L N 3.318 124.539 121.223 -0.003 0.000 2.993 197 L HA 0.213 4.552 4.340 -0.001 0.000 0.264 197 L C 1.397 178.265 176.870 -0.002 0.000 1.154 197 L CA 0.273 55.113 54.840 0.000 0.000 0.972 197 L CB 0.891 42.952 42.059 0.003 0.000 1.373 197 L HN 0.489 nan 8.230 nan 0.000 0.564 198 V N -1.477 118.433 119.914 -0.007 0.000 2.806 198 V HA 0.163 4.283 4.120 -0.001 0.000 0.239 198 V C -0.206 175.884 176.094 -0.006 0.000 1.113 198 V CA 0.642 62.936 62.300 -0.010 0.000 1.137 198 V CB 0.482 32.294 31.823 -0.018 0.000 0.865 198 V HN 0.290 nan 8.190 nan 0.000 0.482 199 D N -0.838 119.559 120.400 -0.005 0.000 2.891 199 D HA 0.149 4.789 4.640 -0.001 0.000 0.224 199 D C 0.543 176.843 176.300 -0.000 0.000 1.321 199 D CA -0.376 53.623 54.000 -0.002 0.000 0.929 199 D CB 1.841 42.641 40.800 -0.001 0.000 1.551 199 D HN 0.156 nan 8.370 nan 0.000 0.574 200 E N 2.023 122.224 120.200 0.002 0.000 2.219 200 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 200 E C 0.799 177.401 176.600 0.003 0.000 0.998 200 E CA 1.109 57.511 56.400 0.003 0.000 0.818 200 E CB 0.415 30.118 29.700 0.004 0.000 0.741 200 E HN 0.430 nan 8.360 nan 0.000 0.477 201 E N 0.301 120.503 120.200 0.004 0.000 2.106 201 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 201 E C 2.141 178.744 176.600 0.006 0.000 0.984 201 E CA 0.709 57.112 56.400 0.006 0.000 0.806 201 E CB -0.182 29.524 29.700 0.009 0.000 0.750 201 E HN 0.482 nan 8.360 nan 0.000 0.458 202 I N 0.704 121.277 120.570 0.004 0.000 2.226 202 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 202 I C 2.458 178.574 176.117 -0.003 0.000 1.100 202 I CA 1.270 62.570 61.300 0.001 0.000 1.374 202 I CB -0.637 37.361 38.000 -0.004 0.000 1.057 202 I HN 0.105 nan 8.210 nan 0.000 0.413 203 G N 1.162 109.961 108.800 -0.002 0.000 2.459 203 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 203 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 203 G C 1.716 176.617 174.900 0.002 0.000 1.183 203 G CA 0.684 45.784 45.100 -0.001 0.000 0.776 203 G HN 0.319 nan 8.290 nan 0.000 0.552 204 K N 0.684 121.085 120.400 0.003 0.000 2.152 204 K HA 0.025 4.345 4.320 -0.001 0.000 0.206 204 K C 2.671 179.273 176.600 0.003 0.000 1.048 204 K CA 0.933 57.222 56.287 0.003 0.000 0.933 204 K CB -0.203 32.299 32.500 0.004 0.000 0.721 204 K HN 0.279 nan 8.250 nan 0.000 0.447 205 A N 0.443 123.265 122.820 0.002 0.000 2.248 205 A HA 0.074 4.394 4.320 -0.001 0.000 0.210 205 A C 1.494 179.078 177.584 -0.001 0.000 1.174 205 A CA 1.063 53.100 52.037 0.001 0.000 0.750 205 A CB -0.634 18.367 19.000 0.002 0.000 0.780 205 A HN 0.461 nan 8.150 nan 0.000 0.478 206 G N -1.045 107.756 108.800 0.001 0.000 2.159 206 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.256 206 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.256 206 G C -0.004 174.898 174.900 0.003 0.000 0.977 206 G CA 0.487 45.589 45.100 0.004 0.000 0.652 206 G HN 0.650 nan 8.290 nan 0.000 0.531 207 D N -0.609 119.787 120.400 -0.008 0.000 2.494 207 D HA 0.725 5.365 4.640 -0.001 0.000 0.259 207 D C 0.647 176.924 176.300 -0.039 0.000 1.109 207 D CA 0.305 54.290 54.000 -0.026 0.000 1.040 207 D CB 1.946 42.728 40.800 -0.030 0.000 1.175 207 D HN 0.829 nan 8.370 nan 0.000 0.584 208 V N -0.974 118.890 119.914 -0.084 0.000 2.960 208 V HA 0.619 4.738 4.120 -0.001 0.000 0.315 208 V C -0.111 175.924 176.094 -0.099 0.000 1.087 208 V CA -0.586 61.664 62.300 -0.085 0.000 0.982 208 V CB 1.873 33.638 31.823 -0.096 0.000 1.039 208 V HN 0.612 nan 8.190 nan 0.000 0.437 209 D N -0.330 120.030 120.400 -0.068 0.000 2.441 209 D HA 0.231 4.870 4.640 -0.001 0.000 0.210 209 D C 0.391 176.655 176.300 -0.061 0.000 1.102 209 D CA 0.136 54.101 54.000 -0.060 0.000 0.840 209 D CB 0.505 41.284 40.800 -0.035 0.000 0.990 209 D HN 0.632 nan 8.370 nan 0.000 0.505 210 T N 0.053 114.571 114.554 -0.060 0.000 2.971 210 T HA 0.772 5.121 4.350 -0.001 0.000 0.304 210 T C -1.137 173.542 174.700 -0.035 0.000 1.038 210 T CA -0.645 61.434 62.100 -0.035 0.000 1.007 210 T CB 1.872 70.735 68.868 -0.008 0.000 1.055 210 T HN 0.266 nan 8.240 nan 0.000 0.451 211 A N 2.221 125.031 122.820 -0.016 0.000 2.606 211 A HA 0.887 5.207 4.320 -0.001 0.000 0.293 211 A C -1.548 176.092 177.584 0.093 0.000 1.082 211 A CA -0.690 51.367 52.037 0.033 0.000 0.685 211 A CB 1.590 20.562 19.000 -0.046 0.000 1.284 211 A HN 0.655 nan 8.150 nan 0.000 0.408 212 V N 0.807 120.811 119.914 0.150 0.000 2.656 212 V HA 0.659 4.778 4.120 -0.001 0.000 0.307 212 V C -0.789 175.412 176.094 0.179 0.000 1.051 212 V CA -0.509 61.880 62.300 0.148 0.000 0.893 212 V CB 1.863 33.775 31.823 0.148 0.000 0.999 212 V HN 0.804 nan 8.190 nan 0.000 0.426 213 V N 4.769 124.774 119.914 0.151 0.000 2.531 213 V HA 0.522 4.642 4.120 -0.001 0.000 0.301 213 V C -0.357 175.824 176.094 0.145 0.000 1.034 213 V CA -0.679 61.702 62.300 0.135 0.000 0.865 213 V CB 2.092 33.992 31.823 0.129 0.000 0.995 213 V HN 0.595 nan 8.190 nan 0.000 0.424 214 V N 5.990 126.015 119.914 0.184 0.000 2.539 214 V HA 0.535 4.654 4.120 -0.001 0.000 0.292 214 V C -0.185 175.959 176.094 0.083 0.000 1.045 214 V CA -0.488 61.902 62.300 0.149 0.000 0.945 214 V CB 1.627 33.552 31.823 0.171 0.000 0.993 214 V HN 0.633 nan 8.190 nan 0.000 0.464 215 L N 4.823 126.057 121.223 0.018 0.000 2.365 215 L HA 0.684 5.023 4.340 -0.001 0.000 0.273 215 L C -0.171 176.593 176.870 -0.177 0.000 1.000 215 L CA -0.644 54.099 54.840 -0.162 0.000 0.819 215 L CB 1.943 43.783 42.059 -0.365 0.000 1.284 215 L HN 0.630 nan 8.230 nan 0.000 0.418 216 R N 2.418 122.789 120.500 -0.215 0.000 2.393 216 R HA 0.576 4.916 4.340 -0.001 0.000 0.315 216 R C -1.416 174.787 176.300 -0.161 0.000 0.952 216 R CA -0.386 55.664 56.100 -0.084 0.000 0.842 216 R CB 0.982 31.270 30.300 -0.022 0.000 1.163 216 R HN 0.350 nan 8.270 nan 0.000 0.450 217 F N 2.500 122.466 119.950 0.028 0.000 2.380 217 F HA 0.287 4.813 4.527 -0.001 0.000 0.319 217 F C 1.827 177.635 175.800 0.013 0.000 1.113 217 F CA -0.552 57.461 58.000 0.022 0.000 1.056 217 F CB 1.072 40.088 39.000 0.026 0.000 1.289 217 F HN 0.525 nan 8.300 nan 0.000 0.515 218 K N 0.297 120.833 120.400 0.227 0.000 2.103 218 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 218 K C 1.913 178.571 176.600 0.097 0.000 1.048 218 K CA 1.827 58.184 56.287 0.118 0.000 0.930 218 K CB -0.204 32.353 32.500 0.094 0.000 0.716 218 K HN 0.716 nan 8.250 nan 0.000 0.444 219 S N -1.229 114.536 115.700 0.109 0.000 2.507 219 S HA 0.038 4.507 4.470 -0.001 0.000 0.235 219 S C 1.445 176.079 174.600 0.055 0.000 0.988 219 S CA 0.825 59.061 58.200 0.060 0.000 0.944 219 S CB 0.002 63.222 63.200 0.032 0.000 0.762 219 S HN 0.592 nan 8.310 nan 0.000 0.526 220 G N 0.692 109.547 108.800 0.091 0.000 2.194 220 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.236 220 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.236 220 G C 0.304 175.260 174.900 0.093 0.000 0.987 220 G CA -0.055 45.086 45.100 0.068 0.000 0.635 220 G HN 1.286 nan 8.290 nan 0.000 0.520 221 A N 0.152 123.048 122.820 0.126 0.000 2.466 221 A HA 0.658 4.978 4.320 -0.001 0.000 0.238 221 A C 0.485 178.264 177.584 0.324 0.000 1.074 221 A CA 0.542 52.667 52.037 0.148 0.000 0.774 221 A CB 0.263 19.267 19.000 0.006 0.000 1.015 221 A HN 0.984 nan 8.150 nan 0.000 0.498 222 L N 0.895 122.288 121.223 0.283 0.000 2.333 222 L HA 0.756 5.095 4.340 -0.001 0.000 0.269 222 L C 0.577 177.664 176.870 0.361 0.000 1.010 222 L CA -0.586 54.434 54.840 0.300 0.000 0.818 222 L CB 2.352 44.511 42.059 0.167 0.000 1.306 222 L HN 0.824 nan 8.230 nan 0.000 0.430 223 G N 0.598 109.601 108.800 0.339 0.000 2.620 223 G HA2 0.667 4.626 3.960 -0.001 0.000 0.301 223 G HA3 0.667 4.626 3.960 -0.001 0.000 0.301 223 G C -1.678 173.328 174.900 0.177 0.000 1.347 223 G CA -0.395 44.899 45.100 0.323 0.000 0.971 223 G HN 0.275 nan 8.290 nan 0.000 0.488 224 V N 2.273 122.275 119.914 0.146 0.000 2.525 224 V HA 0.446 4.565 4.120 -0.001 0.000 0.299 224 V C -0.311 175.835 176.094 0.087 0.000 1.034 224 V CA -0.559 61.807 62.300 0.110 0.000 0.863 224 V CB 1.444 33.325 31.823 0.097 0.000 0.999 224 V HN 0.669 nan 8.190 nan 0.000 0.423 225 I N 5.254 125.863 120.570 0.065 0.000 2.392 225 I HA 0.493 4.662 4.170 -0.001 0.000 0.295 225 I C -0.497 175.645 176.117 0.042 0.000 0.985 225 I CA -0.262 61.052 61.300 0.023 0.000 1.221 225 I CB 1.644 39.608 38.000 -0.061 0.000 1.366 225 I HN 0.747 nan 8.210 nan 0.000 0.467 226 D N 5.043 125.465 120.400 0.038 0.000 2.498 226 D HA 0.377 5.017 4.640 -0.001 0.000 0.247 226 D C -1.280 175.037 176.300 0.028 0.000 1.070 226 D CA -0.664 53.364 54.000 0.046 0.000 0.842 226 D CB 1.863 42.698 40.800 0.059 0.000 1.361 226 D HN 0.485 nan 8.370 nan 0.000 0.484 227 N N 0.097 118.808 118.700 0.018 0.000 2.238 227 N HA 0.470 5.209 4.740 -0.001 0.000 0.302 227 N C -1.520 173.984 175.510 -0.010 0.000 1.072 227 N CA -0.700 52.348 53.050 -0.004 0.000 0.792 227 N CB 2.298 40.763 38.487 -0.036 0.000 1.425 227 N HN 0.384 nan 8.380 nan 0.000 0.478 228 S N 0.465 116.156 115.700 -0.014 0.000 2.548 228 S HA 0.339 4.809 4.470 -0.001 0.000 0.276 228 S C 0.238 174.811 174.600 -0.044 0.000 1.129 228 S CA -0.696 57.486 58.200 -0.030 0.000 0.931 228 S CB 1.078 64.262 63.200 -0.026 0.000 1.068 228 S HN 0.493 nan 8.310 nan 0.000 0.480 229 R N 2.012 122.483 120.500 -0.048 0.000 2.307 229 R HA 0.139 4.479 4.340 -0.001 0.000 0.199 229 R C 0.553 176.802 176.300 -0.084 0.000 1.000 229 R CA 0.383 56.453 56.100 -0.051 0.000 1.023 229 R CB -0.295 29.984 30.300 -0.035 0.000 0.908 229 R HN 0.579 nan 8.270 nan 0.000 0.473 230 R N 0.259 120.700 120.500 -0.098 0.000 2.713 230 R HA 0.316 4.655 4.340 -0.001 0.000 0.282 230 R C -1.794 174.405 176.300 -0.169 0.000 1.472 230 R CA -0.124 55.897 56.100 -0.133 0.000 1.060 230 R CB 1.303 31.551 30.300 -0.086 0.000 1.237 230 R HN -0.019 nan 8.270 nan 0.000 0.484 231 A N 3.846 126.490 122.820 -0.294 0.000 2.256 231 A HA 0.305 4.625 4.320 -0.001 0.000 0.317 231 A C 1.180 178.487 177.584 -0.463 0.000 1.318 231 A CA -0.623 51.136 52.037 -0.463 0.000 0.894 231 A CB 0.955 19.485 19.000 -0.783 0.000 1.165 231 A HN 0.702 nan 8.150 nan 0.000 0.525 232 V N 1.070 120.853 119.914 -0.218 0.000 2.759 232 V HA -0.221 3.899 4.120 -0.001 0.000 0.256 232 V C 1.458 177.555 176.094 0.006 0.000 1.080 232 V CA 2.057 64.323 62.300 -0.056 0.000 1.101 232 V CB -1.801 30.038 31.823 0.027 0.000 0.698 232 V HN 0.970 nan 8.190 nan 0.000 0.477 233 Y N 0.874 121.132 120.300 -0.070 0.000 2.490 233 Y HA 0.662 5.211 4.550 -0.001 0.000 0.281 233 Y C 1.065 176.938 175.900 -0.045 0.000 1.174 233 Y CA -0.209 57.813 58.100 -0.130 0.000 1.295 233 Y CB -0.690 37.559 38.460 -0.352 0.000 1.062 233 Y HN 0.534 nan 8.280 nan 0.000 0.522 234 G N -0.387 108.242 108.800 -0.284 0.000 2.362 234 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.517 234 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.517 234 G C -1.389 173.236 174.900 -0.458 0.000 1.256 234 G CA -1.098 43.799 45.100 -0.338 0.000 1.027 234 G HN 0.170 nan 8.290 nan 0.000 0.491 235 Y N 1.129 121.303 120.300 -0.210 0.000 2.717 235 Y HA 0.403 4.952 4.550 -0.001 0.000 0.330 235 Y C 0.784 176.706 175.900 0.037 0.000 1.217 235 Y CA 1.104 59.126 58.100 -0.130 0.000 1.506 235 Y CB 0.815 39.187 38.460 -0.147 0.000 1.268 235 Y HN 0.453 nan 8.280 nan 0.000 0.561 236 D N 3.988 124.494 120.400 0.178 0.000 2.420 236 D HA 0.227 4.866 4.640 -0.001 0.000 0.255 236 D C -1.346 175.091 176.300 0.229 0.000 1.185 236 D CA -0.578 53.593 54.000 0.284 0.000 0.904 236 D CB 0.450 41.430 40.800 0.300 0.000 1.102 236 D HN 0.605 nan 8.370 nan 0.000 0.534 237 Q N 3.116 123.060 119.800 0.240 0.000 2.490 237 Q HA 0.442 4.782 4.340 -0.001 0.000 0.255 237 Q C -0.402 175.758 176.000 0.267 0.000 0.997 237 Q CA -0.538 55.401 55.803 0.226 0.000 0.709 237 Q CB 2.234 31.134 28.738 0.270 0.000 1.255 237 Q HN 0.139 nan 8.270 nan 0.000 0.486 238 R N 1.915 122.529 120.500 0.190 0.000 2.711 238 R HA 0.693 5.032 4.340 -0.001 0.000 0.284 238 R C -0.679 175.682 176.300 0.102 0.000 0.968 238 R CA -0.660 55.563 56.100 0.204 0.000 0.924 238 R CB 1.899 32.391 30.300 0.319 0.000 1.162 238 R HN 0.444 nan 8.270 nan 0.000 0.465 239 I N 0.853 121.484 120.570 0.100 0.000 2.582 239 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 239 I C -0.576 175.650 176.117 0.182 0.000 1.066 239 I CA -0.603 60.722 61.300 0.042 0.000 1.053 239 I CB 2.339 40.274 38.000 -0.109 0.000 1.241 239 I HN 0.584 nan 8.210 nan 0.000 0.421 240 E N 5.460 125.762 120.200 0.171 0.000 2.293 240 E HA 0.712 5.061 4.350 -0.001 0.000 0.270 240 E C -2.016 174.662 176.600 0.131 0.000 0.879 240 E CA -0.616 55.907 56.400 0.205 0.000 0.756 240 E CB 2.879 32.703 29.700 0.207 0.000 1.208 240 E HN 0.358 nan 8.360 nan 0.000 0.428 241 V N 4.169 124.157 119.914 0.123 0.000 2.638 241 V HA 0.475 4.594 4.120 -0.001 0.000 0.306 241 V C -1.029 175.148 176.094 0.138 0.000 1.052 241 V CA -0.870 61.484 62.300 0.089 0.000 0.885 241 V CB 1.464 33.288 31.823 0.001 0.000 0.999 241 V HN 0.640 nan 8.190 nan 0.000 0.424 242 F N 3.391 123.330 119.950 -0.019 0.000 2.482 242 F HA 0.936 5.462 4.527 -0.001 0.000 0.331 242 F C 0.231 175.969 175.800 -0.104 0.000 1.115 242 F CA -0.241 57.737 58.000 -0.037 0.000 0.955 242 F CB 1.728 40.727 39.000 -0.002 0.000 1.136 242 F HN 0.669 nan 8.300 nan 0.000 0.452 243 G N 1.949 110.167 108.800 -0.969 0.000 2.866 243 G HA2 0.352 4.312 3.960 -0.001 0.000 0.289 243 G HA3 0.352 4.312 3.960 -0.001 0.000 0.289 243 G C -0.077 174.121 174.900 -1.169 0.000 1.396 243 G CA -0.282 44.185 45.100 -1.055 0.000 0.848 243 G HN 0.823 nan 8.290 nan 0.000 0.515 244 S N -0.984 114.130 115.700 -0.977 0.000 2.442 244 S HA -0.067 4.402 4.470 -0.001 0.000 0.236 244 S C 1.485 175.886 174.600 -0.331 0.000 1.007 244 S CA 1.448 59.299 58.200 -0.582 0.000 0.965 244 S CB -0.059 62.965 63.200 -0.293 0.000 0.773 244 S HN 0.477 nan 8.310 nan 0.000 0.504 245 K N 0.535 120.756 120.400 -0.298 0.000 2.374 245 K HA 0.463 4.782 4.320 -0.001 0.000 0.202 245 K C 0.798 177.324 176.600 -0.123 0.000 1.040 245 K CA 0.251 56.441 56.287 -0.162 0.000 1.085 245 K CB 1.298 33.724 32.500 -0.124 0.000 0.873 245 K HN 0.458 nan 8.250 nan 0.000 0.539 246 G N 0.555 109.255 108.800 -0.167 0.000 2.404 246 G HA2 0.151 4.111 3.960 -0.001 0.000 0.253 246 G HA3 0.151 4.111 3.960 -0.001 0.000 0.253 246 G C -1.839 173.063 174.900 0.003 0.000 1.253 246 G CA -0.900 44.173 45.100 -0.044 0.000 0.917 246 G HN 0.010 nan 8.290 nan 0.000 0.480 247 R N -0.658 119.895 120.500 0.088 0.000 2.744 247 R HA 0.800 5.139 4.340 -0.001 0.000 0.279 247 R C -1.660 174.704 176.300 0.107 0.000 0.977 247 R CA -0.809 55.381 56.100 0.150 0.000 0.906 247 R CB 1.979 32.399 30.300 0.199 0.000 1.197 247 R HN 0.704 nan 8.270 nan 0.000 0.463 248 I N 3.444 124.089 120.570 0.124 0.000 2.686 248 I HA 0.546 4.716 4.170 -0.001 0.000 0.295 248 I C -1.882 174.374 176.117 0.231 0.000 1.114 248 I CA -0.910 60.471 61.300 0.134 0.000 1.038 248 I CB 1.967 40.004 38.000 0.062 0.000 1.238 248 I HN 0.687 nan 8.210 nan 0.000 0.420 249 F N 7.081 127.055 119.950 0.039 0.000 2.608 249 F HA 0.830 5.356 4.527 -0.001 0.000 0.309 249 F C -1.486 174.353 175.800 0.064 0.000 1.103 249 F CA -0.589 57.442 58.000 0.052 0.000 0.954 249 F CB 1.742 40.769 39.000 0.045 0.000 1.267 249 F HN 0.438 nan 8.300 nan 0.000 0.444 250 A N 4.557 127.086 122.820 -0.486 0.000 2.304 250 A HA 0.566 4.885 4.320 -0.001 0.000 0.314 250 A C -1.200 175.893 177.584 -0.819 0.000 1.187 250 A CA -0.517 51.212 52.037 -0.513 0.000 0.810 250 A CB 0.761 19.768 19.000 0.013 0.000 1.183 250 A HN 0.779 nan 8.150 nan 0.000 0.487 251 D N 1.185 121.043 120.400 -0.903 0.000 2.432 251 D HA 0.225 4.864 4.640 -0.001 0.000 0.258 251 D C 0.082 176.247 176.300 -0.225 0.000 1.146 251 D CA -0.360 53.321 54.000 -0.532 0.000 1.015 251 D CB 0.749 41.358 40.800 -0.317 0.000 1.107 251 D HN 0.500 nan 8.370 nan 0.000 0.529 252 N N -0.432 118.190 118.700 -0.130 0.000 2.371 252 N HA 0.096 4.836 4.740 -0.001 0.000 0.243 252 N C -0.621 174.728 175.510 -0.267 0.000 1.287 252 N CA -0.075 52.863 53.050 -0.185 0.000 0.911 252 N CB 0.735 39.081 38.487 -0.235 0.000 1.142 252 N HN 0.108 nan 8.380 nan 0.000 0.451 253 V N 2.186 121.953 119.914 -0.246 0.000 2.481 253 V HA 0.334 4.454 4.120 -0.001 0.000 0.286 253 V C 0.566 176.537 176.094 -0.205 0.000 1.042 253 V CA -0.682 61.492 62.300 -0.210 0.000 0.928 253 V CB 1.248 32.963 31.823 -0.180 0.000 0.986 253 V HN 0.501 nan 8.190 nan 0.000 0.462 254 R N 2.444 122.848 120.500 -0.161 0.000 2.674 254 R HA 0.356 4.696 4.340 -0.001 0.000 0.266 254 R C 1.147 177.435 176.300 -0.019 0.000 1.016 254 R CA -0.722 55.324 56.100 -0.089 0.000 1.062 254 R CB 0.885 31.143 30.300 -0.070 0.000 1.142 254 R HN 0.844 nan 8.270 nan 0.000 0.517 255 E N 0.458 120.678 120.200 0.034 0.000 2.118 255 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 255 E C -0.375 176.239 176.600 0.024 0.000 0.992 255 E CA 1.195 57.622 56.400 0.045 0.000 0.804 255 E CB 0.429 30.174 29.700 0.076 0.000 0.741 255 E HN 0.437 nan 8.360 nan 0.000 0.458 256 T N -1.867 112.698 114.554 0.018 0.000 2.816 256 T HA 0.126 4.475 4.350 -0.001 0.000 0.299 256 T C 0.058 174.760 174.700 0.003 0.000 1.230 256 T CA -0.106 62.001 62.100 0.012 0.000 1.007 256 T CB 1.733 70.614 68.868 0.022 0.000 1.289 256 T HN 0.075 nan 8.240 nan 0.000 0.508 257 T N -0.817 113.738 114.554 0.001 0.000 3.206 257 T HA 0.336 4.685 4.350 -0.001 0.000 0.253 257 T C 0.421 175.124 174.700 0.006 0.000 1.042 257 T CA -0.206 61.893 62.100 -0.001 0.000 0.931 257 T CB -0.412 68.453 68.868 -0.005 0.000 1.029 257 T HN 0.257 nan 8.240 nan 0.000 0.564 258 V N 1.846 121.767 119.914 0.011 0.000 2.546 258 V HA 0.462 4.582 4.120 -0.001 0.000 0.284 258 V C -0.004 176.101 176.094 0.017 0.000 1.050 258 V CA -0.663 61.645 62.300 0.014 0.000 0.981 258 V CB 1.456 33.288 31.823 0.015 0.000 0.990 258 V HN 0.324 nan 8.190 nan 0.000 0.474 259 V N 5.942 125.865 119.914 0.015 0.000 2.483 259 V HA 0.414 4.533 4.120 -0.001 0.000 0.297 259 V C -0.484 175.619 176.094 0.015 0.000 1.027 259 V CA -0.603 61.707 62.300 0.017 0.000 0.855 259 V CB 1.689 33.521 31.823 0.015 0.000 0.995 259 V HN 0.670 nan 8.190 nan 0.000 0.424 260 L N 4.976 126.208 121.223 0.016 0.000 2.289 260 L HA 0.740 5.079 4.340 -0.001 0.000 0.285 260 L C 0.153 177.030 176.870 0.011 0.000 1.049 260 L CA 0.768 55.615 54.840 0.012 0.000 0.804 260 L CB 1.738 43.805 42.059 0.013 0.000 1.195 260 L HN 0.725 nan 8.230 nan 0.000 0.428 261 T N 4.383 118.942 114.554 0.008 0.000 2.786 261 T HA 0.586 4.935 4.350 -0.001 0.000 0.283 261 T C -0.880 173.824 174.700 0.005 0.000 0.992 261 T CA -0.517 61.587 62.100 0.007 0.000 0.954 261 T CB 1.061 69.933 68.868 0.006 0.000 0.934 261 T HN 0.772 nan 8.240 nan 0.000 0.440 262 D N 1.030 121.433 120.400 0.004 0.000 2.758 262 D HA 0.244 4.884 4.640 -0.001 0.000 0.262 262 D C 1.169 177.471 176.300 0.002 0.000 1.113 262 D CA -0.783 53.219 54.000 0.003 0.000 1.114 262 D CB 0.450 41.252 40.800 0.003 0.000 1.363 262 D HN 0.332 nan 8.370 nan 0.000 0.617 263 E N -0.491 119.710 120.200 0.001 0.000 2.333 263 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 263 E C 1.235 177.835 176.600 0.000 0.000 1.007 263 E CA 1.062 57.462 56.400 0.001 0.000 0.845 263 E CB -0.438 29.262 29.700 0.000 0.000 0.766 263 E HN 0.587 nan 8.360 nan 0.000 0.507 264 Q N 0.632 120.432 119.800 -0.000 0.000 2.425 264 Q HA 0.221 4.561 4.340 -0.001 0.000 0.204 264 Q C 0.580 176.579 176.000 -0.001 0.000 0.933 264 Q CA 0.457 56.259 55.803 -0.001 0.000 0.939 264 Q CB 0.617 29.354 28.738 -0.002 0.000 1.044 264 Q HN 0.411 nan 8.270 nan 0.000 0.513 265 G N 0.618 109.419 108.800 0.001 0.000 2.362 265 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.517 265 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.517 265 G C -1.685 173.218 174.900 0.005 0.000 1.256 265 G CA -0.971 44.130 45.100 0.002 0.000 1.027 265 G HN 0.074 nan 8.290 nan 0.000 0.491 266 D N 0.989 121.393 120.400 0.006 0.000 2.345 266 D HA 0.563 5.202 4.640 -0.001 0.000 0.247 266 D C 0.669 176.977 176.300 0.013 0.000 1.108 266 D CA 0.412 54.418 54.000 0.010 0.000 0.894 266 D CB 0.814 41.621 40.800 0.012 0.000 1.203 266 D HN 0.538 nan 8.370 nan 0.000 0.430 267 R N 0.789 121.299 120.500 0.017 0.000 2.532 267 R HA 0.605 4.944 4.340 -0.001 0.000 0.297 267 R C 0.388 176.707 176.300 0.032 0.000 0.984 267 R CA -0.852 55.262 56.100 0.023 0.000 0.884 267 R CB 2.032 32.343 30.300 0.018 0.000 1.182 267 R HN 0.394 nan 8.270 nan 0.000 0.442 268 G N 0.500 109.329 108.800 0.047 0.000 2.543 268 G HA2 0.272 4.231 3.960 -0.001 0.000 0.290 268 G HA3 0.272 4.231 3.960 -0.001 0.000 0.290 268 G C -0.300 174.644 174.900 0.072 0.000 1.310 268 G CA -0.497 44.637 45.100 0.057 0.000 1.025 268 G HN 0.476 nan 8.290 nan 0.000 0.502 269 S N -1.220 114.524 115.700 0.074 0.000 2.617 269 S HA 0.347 4.816 4.470 -0.001 0.000 0.269 269 S C 0.881 175.568 174.600 0.144 0.000 1.292 269 S CA -0.548 57.701 58.200 0.082 0.000 1.010 269 S CB 0.543 63.776 63.200 0.056 0.000 0.944 269 S HN 0.870 nan 8.310 nan 0.000 0.536 270 R N 1.247 121.831 120.500 0.140 0.000 2.811 270 R HA 0.119 4.459 4.340 -0.001 0.000 0.265 270 R C -0.818 175.675 176.300 0.322 0.000 1.026 270 R CA -0.169 56.055 56.100 0.208 0.000 1.142 270 R CB -0.123 30.248 30.300 0.118 0.000 1.027 270 R HN 0.611 nan 8.270 nan 0.000 0.465 271 Y N 0.979 121.344 120.300 0.108 0.000 2.299 271 Y HA 0.162 4.711 4.550 -0.001 0.000 0.335 271 Y C 0.862 176.832 175.900 0.117 0.000 1.287 271 Y CA -1.061 57.112 58.100 0.122 0.000 1.424 271 Y CB 0.414 38.989 38.460 0.190 0.000 1.326 271 Y HN 0.368 nan 8.280 nan 0.000 0.567 272 L N 2.069 123.425 121.223 0.222 0.000 2.525 272 L HA -0.128 4.211 4.340 -0.001 0.000 0.278 272 L C 0.262 177.294 176.870 0.270 0.000 1.218 272 L CA 0.665 55.618 54.840 0.189 0.000 0.878 272 L CB -0.046 42.050 42.059 0.062 0.000 1.127 272 L HN 0.800 nan 8.230 nan 0.000 0.492 273 Y N 2.200 122.502 120.300 0.003 0.000 2.476 273 Y HA 0.298 4.847 4.550 -0.001 0.000 0.274 273 Y C 0.230 175.936 175.900 -0.324 0.000 1.120 273 Y CA -0.447 57.474 58.100 -0.298 0.000 1.214 273 Y CB 0.721 38.790 38.460 -0.651 0.000 1.285 273 Y HN 0.307 nan 8.280 nan 0.000 0.520 274 F N -0.200 119.977 119.950 0.378 0.000 2.425 274 F HA 0.221 4.748 4.527 -0.001 0.000 0.331 274 F C 0.900 176.921 175.800 0.368 0.000 1.085 274 F CA -1.017 57.190 58.000 0.345 0.000 1.028 274 F CB 0.631 39.794 39.000 0.272 0.000 1.177 274 F HN -0.051 nan 8.300 nan 0.000 0.487 275 F N 1.294 121.526 119.950 0.469 0.000 2.065 275 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 275 F C 2.014 177.989 175.800 0.291 0.000 1.112 275 F CA 1.795 60.036 58.000 0.402 0.000 1.212 275 F CB -0.263 38.954 39.000 0.362 0.000 0.975 275 F HN 0.388 nan 8.300 nan 0.000 0.476 276 L N 0.923 122.415 121.223 0.447 0.000 1.994 276 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 276 L C 2.625 179.569 176.870 0.122 0.000 1.071 276 L CA 2.333 57.340 54.840 0.279 0.000 0.745 276 L CB -1.163 41.044 42.059 0.247 0.000 0.892 276 L HN 0.454 nan 8.230 nan 0.000 0.431 277 E N -0.884 119.404 120.200 0.147 0.000 2.118 277 E HA -0.338 4.011 4.350 -0.001 0.000 0.195 277 E C 2.248 178.807 176.600 -0.068 0.000 0.992 277 E CA 1.386 57.832 56.400 0.076 0.000 0.804 277 E CB -0.429 29.363 29.700 0.154 0.000 0.741 277 E HN 0.311 nan 8.360 nan 0.000 0.458 278 R N 0.273 120.653 120.500 -0.199 0.000 2.075 278 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 278 R C 1.323 177.216 176.300 -0.677 0.000 1.126 278 R CA 1.820 57.565 56.100 -0.592 0.000 0.963 278 R CB -0.528 29.066 30.300 -1.177 0.000 0.858 278 R HN 0.446 nan 8.270 nan 0.000 0.435 279 Y N -1.292 118.769 120.300 -0.398 0.000 2.430 279 Y HA 0.244 4.793 4.550 -0.001 0.000 0.248 279 Y C 1.946 177.731 175.900 -0.192 0.000 1.108 279 Y CA -0.021 57.814 58.100 -0.441 0.000 1.264 279 Y CB 0.227 38.250 38.460 -0.728 0.000 1.172 279 Y HN 0.013 nan 8.280 nan 0.000 0.520 280 R N 1.358 121.917 120.500 0.098 0.000 2.091 280 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 280 R C 1.234 177.597 176.300 0.105 0.000 1.136 280 R CA 2.453 58.652 56.100 0.165 0.000 0.959 280 R CB -0.446 29.923 30.300 0.115 0.000 0.856 280 R HN 0.116 nan 8.270 nan 0.000 0.437 281 D N -0.280 120.137 120.400 0.028 0.000 2.144 281 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 281 D C 1.991 178.310 176.300 0.031 0.000 0.984 281 D CA 1.860 55.871 54.000 0.018 0.000 0.834 281 D CB -0.299 40.489 40.800 -0.020 0.000 0.955 281 D HN 0.469 nan 8.370 nan 0.000 0.465 282 S N -0.415 115.280 115.700 -0.009 0.000 2.383 282 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 282 S C 2.100 176.715 174.600 0.026 0.000 1.026 282 S CA 0.594 58.802 58.200 0.013 0.000 0.981 282 S CB -0.746 62.420 63.200 -0.058 0.000 0.818 282 S HN 0.201 nan 8.310 nan 0.000 0.472 283 Y N 1.450 121.801 120.300 0.084 0.000 2.242 283 Y HA 0.129 4.679 4.550 -0.001 0.000 0.291 283 Y C 2.385 178.304 175.900 0.032 0.000 1.137 283 Y CA 0.534 58.673 58.100 0.065 0.000 1.181 283 Y CB -0.786 37.642 38.460 -0.055 0.000 0.989 283 Y HN 0.297 nan 8.280 nan 0.000 0.527 284 L N 0.564 121.883 121.223 0.161 0.000 2.017 284 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 284 L C 2.237 179.121 176.870 0.023 0.000 1.073 284 L CA 2.234 57.121 54.840 0.078 0.000 0.745 284 L CB -0.789 41.306 42.059 0.059 0.000 0.894 284 L HN 0.222 nan 8.230 nan 0.000 0.432 285 E N -0.522 119.698 120.200 0.032 0.000 2.152 285 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 285 E C 2.123 178.613 176.600 -0.182 0.000 0.983 285 E CA 1.297 57.707 56.400 0.016 0.000 0.818 285 E CB -0.232 29.545 29.700 0.129 0.000 0.758 285 E HN 0.647 nan 8.360 nan 0.000 0.467 286 E N -0.229 119.779 120.200 -0.319 0.000 2.031 286 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 286 E C 2.030 178.322 176.600 -0.514 0.000 0.994 286 E CA 1.198 57.110 56.400 -0.812 0.000 0.800 286 E CB -0.204 29.328 29.700 -0.280 0.000 0.752 286 E HN 0.331 nan 8.360 nan 0.000 0.447 287 L N 1.693 122.729 121.223 -0.311 0.000 2.043 287 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 287 L C 2.075 178.821 176.870 -0.206 0.000 1.075 287 L CA 1.921 56.557 54.840 -0.340 0.000 0.752 287 L CB -0.329 41.590 42.059 -0.233 0.000 0.891 287 L HN 0.032 nan 8.230 nan 0.000 0.432 288 K N -1.562 118.753 120.400 -0.142 0.000 2.147 288 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 288 K C 1.856 178.403 176.600 -0.089 0.000 1.049 288 K CA 1.754 57.988 56.287 -0.089 0.000 0.936 288 K CB -0.340 32.135 32.500 -0.042 0.000 0.722 288 K HN 0.406 nan 8.250 nan 0.000 0.446 289 T N 1.006 115.488 114.554 -0.120 0.000 2.812 289 T HA -0.116 4.233 4.350 -0.001 0.000 0.264 289 T C 1.413 176.105 174.700 -0.013 0.000 1.042 289 T CA 0.892 62.984 62.100 -0.014 0.000 1.140 289 T CB -0.280 68.616 68.868 0.047 0.000 0.870 289 T HN 0.197 nan 8.240 nan 0.000 0.445 290 F N 1.633 121.329 119.950 -0.423 0.000 2.134 290 F HA -0.017 4.510 4.527 -0.001 0.000 0.299 290 F C 1.817 177.474 175.800 -0.238 0.000 1.097 290 F CA 0.788 58.460 58.000 -0.546 0.000 1.264 290 F CB -0.501 37.943 39.000 -0.928 0.000 1.001 290 F HN 0.087 nan 8.300 nan 0.000 0.479 291 I N 0.226 120.588 120.570 -0.347 0.000 2.233 291 I HA -0.247 3.922 4.170 -0.001 0.000 0.243 291 I C 2.619 178.588 176.117 -0.247 0.000 1.093 291 I CA 1.107 62.198 61.300 -0.348 0.000 1.380 291 I CB -0.598 37.301 38.000 -0.168 0.000 1.067 291 I HN -0.003 nan 8.210 nan 0.000 0.413 292 K N 1.310 121.626 120.400 -0.141 0.000 2.074 292 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 292 K C 1.667 178.215 176.600 -0.086 0.000 1.048 292 K CA 2.046 58.286 56.287 -0.077 0.000 0.926 292 K CB -0.490 32.001 32.500 -0.014 0.000 0.713 292 K HN 0.477 nan 8.250 nan 0.000 0.444 293 N N -0.288 118.353 118.700 -0.099 0.000 2.084 293 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 293 N C 1.905 177.295 175.510 -0.199 0.000 1.030 293 N CA 1.268 54.270 53.050 -0.080 0.000 0.849 293 N CB -0.010 38.496 38.487 0.032 0.000 1.012 293 N HN -0.069 nan 8.380 nan 0.000 0.423 294 V N 1.691 121.387 119.914 -0.364 0.000 2.295 294 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 294 V C 2.059 178.051 176.094 -0.171 0.000 1.049 294 V CA 1.642 63.723 62.300 -0.365 0.000 1.024 294 V CB -0.410 31.144 31.823 -0.449 0.000 0.648 294 V HN 0.270 nan 8.190 nan 0.000 0.447 295 K N -0.361 119.951 120.400 -0.147 0.000 2.211 295 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 295 K C 1.966 178.534 176.600 -0.053 0.000 1.047 295 K CA 1.674 57.913 56.287 -0.080 0.000 0.935 295 K CB -0.161 32.295 32.500 -0.072 0.000 0.728 295 K HN 0.336 nan 8.250 nan 0.000 0.452 296 S N -1.139 114.525 115.700 -0.059 0.000 2.559 296 S HA 0.150 4.620 4.470 -0.001 0.000 0.226 296 S C 0.450 175.032 174.600 -0.030 0.000 1.000 296 S CA 0.360 58.541 58.200 -0.032 0.000 0.948 296 S CB 1.291 64.479 63.200 -0.020 0.000 0.870 296 S HN 0.534 nan 8.310 nan 0.000 0.497 297 G N 2.372 111.141 108.800 -0.052 0.000 2.273 297 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.280 297 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.280 297 G C -0.283 174.594 174.900 -0.039 0.000 1.047 297 G CA 0.201 45.273 45.100 -0.047 0.000 0.869 297 G HN 0.527 nan 8.290 nan 0.000 0.502 298 E N 0.341 120.514 120.200 -0.045 0.000 2.318 298 E HA 0.455 4.804 4.350 -0.001 0.000 0.265 298 E C -1.987 174.612 176.600 -0.002 0.000 1.069 298 E CA -1.909 54.486 56.400 -0.008 0.000 0.893 298 E CB 0.932 30.641 29.700 0.016 0.000 1.076 298 E HN 0.189 nan 8.360 nan 0.000 0.414 299 P HA 0.061 nan 4.420 nan 0.000 0.269 299 P C -2.528 174.814 177.300 0.070 0.000 1.215 299 P CA -1.117 62.004 63.100 0.034 0.000 0.780 299 P CB -0.310 31.410 31.700 0.034 0.000 0.898 300 P HA 0.043 nan 4.420 nan 0.000 0.271 300 P C 0.365 177.675 177.300 0.018 0.000 1.216 300 P CA 0.027 63.223 63.100 0.160 0.000 0.776 300 P CB 0.640 32.425 31.700 0.143 0.000 0.881 301 A N 3.782 126.658 122.820 0.094 0.000 1.940 301 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 301 A C 0.917 178.414 177.584 -0.146 0.000 1.176 301 A CA 1.507 53.599 52.037 0.092 0.000 0.631 301 A CB -0.659 18.609 19.000 0.447 0.000 0.814 301 A HN 0.464 nan 8.150 nan 0.000 0.446 302 V N 0.881 120.412 119.914 -0.638 0.000 2.444 302 V HA 0.474 4.593 4.120 -0.001 0.000 0.294 302 V C 0.156 175.960 176.094 -0.483 0.000 1.022 302 V CA -0.262 61.738 62.300 -0.500 0.000 0.850 302 V CB 1.202 32.757 31.823 -0.447 0.000 0.992 302 V HN 0.518 nan 8.190 nan 0.000 0.426 303 S N 3.391 118.969 115.700 -0.203 0.000 2.730 303 S HA 0.594 5.063 4.470 -0.001 0.000 0.284 303 S C 1.402 175.940 174.600 -0.103 0.000 1.153 303 S CA 0.079 58.205 58.200 -0.124 0.000 0.995 303 S CB 1.562 64.733 63.200 -0.048 0.000 1.058 303 S HN 0.919 nan 8.310 nan 0.000 0.552 304 G N 0.016 108.776 108.800 -0.068 0.000 2.432 304 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.219 304 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.219 304 G C 1.104 175.984 174.900 -0.033 0.000 1.135 304 G CA 0.529 45.592 45.100 -0.062 0.000 0.767 304 G HN 0.831 nan 8.290 nan 0.000 0.550 305 E N 0.644 120.836 120.200 -0.013 0.000 2.152 305 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 305 E C 1.930 178.546 176.600 0.026 0.000 0.983 305 E CA 0.780 57.182 56.400 0.004 0.000 0.818 305 E CB -0.066 29.638 29.700 0.008 0.000 0.758 305 E HN 0.306 nan 8.360 nan 0.000 0.467 306 D N 0.663 121.088 120.400 0.042 0.000 2.133 306 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 306 D C 2.040 178.473 176.300 0.220 0.000 0.997 306 D CA 1.459 55.532 54.000 0.122 0.000 0.840 306 D CB -0.559 40.330 40.800 0.148 0.000 0.947 306 D HN 0.284 nan 8.370 nan 0.000 0.452 307 G N 0.808 109.685 108.800 0.128 0.000 2.418 307 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 307 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 307 G C 1.547 176.488 174.900 0.070 0.000 1.158 307 G CA 0.869 46.027 45.100 0.097 0.000 0.771 307 G HN 0.268 nan 8.290 nan 0.000 0.545 308 K N -0.458 119.953 120.400 0.018 0.000 2.062 308 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 308 K C 2.572 179.147 176.600 -0.042 0.000 1.051 308 K CA 0.882 57.158 56.287 -0.019 0.000 0.941 308 K CB -0.182 32.310 32.500 -0.013 0.000 0.719 308 K HN 0.119 nan 8.250 nan 0.000 0.440 309 M N 0.866 120.457 119.600 -0.016 0.000 2.108 309 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 309 M C 2.446 178.684 176.300 -0.104 0.000 1.066 309 M CA 1.671 56.940 55.300 -0.051 0.000 1.107 309 M CB -1.328 31.262 32.600 -0.016 0.000 1.356 309 M HN 0.251 nan 8.290 nan 0.000 0.406 310 A N 0.351 123.156 122.820 -0.026 0.000 1.883 310 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 310 A C 2.252 179.759 177.584 -0.129 0.000 1.186 310 A CA 1.599 53.620 52.037 -0.026 0.000 0.624 310 A CB -1.021 18.045 19.000 0.111 0.000 0.822 310 A HN 0.415 nan 8.150 nan 0.000 0.444 311 L N -0.240 120.904 121.223 -0.130 0.000 2.042 311 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 311 L C 2.323 178.853 176.870 -0.566 0.000 1.076 311 L CA 1.693 56.341 54.840 -0.321 0.000 0.749 311 L CB -0.617 41.267 42.059 -0.292 0.000 0.893 311 L HN 0.430 nan 8.230 nan 0.000 0.432 312 L N -1.563 119.428 121.223 -0.386 0.000 2.056 312 L HA -0.233 4.106 4.340 -0.001 0.000 0.207 312 L C 2.509 179.184 176.870 -0.326 0.000 1.078 312 L CA 1.157 55.825 54.840 -0.286 0.000 0.749 312 L CB -0.469 41.505 42.059 -0.141 0.000 0.901 312 L HN 0.290 nan 8.230 nan 0.000 0.433 313 L N -0.560 120.366 121.223 -0.495 0.000 2.079 313 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 313 L C 2.663 178.984 176.870 -0.915 0.000 1.081 313 L CA 1.374 55.709 54.840 -0.841 0.000 0.752 313 L CB -1.149 40.105 42.059 -1.343 0.000 0.896 313 L HN 0.322 nan 8.230 nan 0.000 0.433 314 G N -0.921 107.484 108.800 -0.658 0.000 2.446 314 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.217 314 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.217 314 G C 1.328 176.205 174.900 -0.038 0.000 1.168 314 G CA 0.627 45.642 45.100 -0.142 0.000 0.771 314 G HN 0.212 nan 8.290 nan 0.000 0.551 315 Y N 1.304 121.528 120.300 -0.125 0.000 2.181 315 Y HA 0.066 4.616 4.550 -0.001 0.000 0.288 315 Y C 3.145 178.954 175.900 -0.151 0.000 1.146 315 Y CA 0.116 58.156 58.100 -0.100 0.000 1.164 315 Y CB -1.104 37.303 38.460 -0.087 0.000 0.982 315 Y HN 0.274 nan 8.280 nan 0.000 0.515 316 A N 0.121 122.918 122.820 -0.039 0.000 1.883 316 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 316 A C 2.547 180.010 177.584 -0.201 0.000 1.186 316 A CA 2.203 54.166 52.037 -0.124 0.000 0.624 316 A CB -1.203 17.693 19.000 -0.173 0.000 0.822 316 A HN 0.377 nan 8.150 nan 0.000 0.444 317 A N -0.287 122.345 122.820 -0.314 0.000 1.902 317 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 317 A C 2.105 179.343 177.584 -0.576 0.000 1.181 317 A CA 1.801 53.500 52.037 -0.563 0.000 0.623 317 A CB -0.442 18.043 19.000 -0.859 0.000 0.818 317 A HN 0.557 nan 8.150 nan 0.000 0.443 318 K N -0.359 119.876 120.400 -0.275 0.000 2.063 318 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 318 K C 2.209 178.775 176.600 -0.056 0.000 1.048 318 K CA 1.644 57.919 56.287 -0.020 0.000 0.928 318 K CB -0.151 32.429 32.500 0.134 0.000 0.713 318 K HN 0.498 nan 8.250 nan 0.000 0.442 319 K N 0.752 121.105 120.400 -0.079 0.000 2.057 319 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 319 K C 2.359 178.902 176.600 -0.094 0.000 1.050 319 K CA 1.428 57.673 56.287 -0.071 0.000 0.935 319 K CB -0.079 32.383 32.500 -0.063 0.000 0.715 319 K HN -0.009 nan 8.250 nan 0.000 0.439 320 S N 0.857 116.464 115.700 -0.156 0.000 2.368 320 S HA -0.157 4.313 4.470 -0.001 0.000 0.225 320 S C 1.950 176.411 174.600 -0.231 0.000 1.030 320 S CA 1.224 59.309 58.200 -0.192 0.000 0.999 320 S CB -0.320 62.709 63.200 -0.284 0.000 0.844 320 S HN 0.379 nan 8.310 nan 0.000 0.459 321 L N 2.454 123.537 121.223 -0.233 0.000 2.012 321 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 321 L C 2.393 179.230 176.870 -0.055 0.000 1.073 321 L CA 2.765 57.522 54.840 -0.137 0.000 0.748 321 L CB -1.051 41.029 42.059 0.035 0.000 0.891 321 L HN 0.652 nan 8.230 nan 0.000 0.431 322 E N -1.032 119.148 120.200 -0.032 0.000 2.107 322 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 322 E C 1.682 178.277 176.600 -0.008 0.000 0.982 322 E CA 1.496 57.891 56.400 -0.009 0.000 0.809 322 E CB -0.514 29.183 29.700 -0.004 0.000 0.756 322 E HN 0.688 nan 8.360 nan 0.000 0.459 323 E N 0.459 120.648 120.200 -0.018 0.000 2.442 323 E HA 0.000 4.350 4.350 -0.001 0.000 0.195 323 E C -0.242 176.380 176.600 0.038 0.000 1.030 323 E CA 0.009 56.412 56.400 0.005 0.000 0.869 323 E CB 0.323 30.023 29.700 0.001 0.000 0.857 323 E HN 0.075 nan 8.360 nan 0.000 0.505 324 K N 0.449 120.875 120.400 0.045 0.000 3.071 324 K HA -0.215 4.104 4.320 -0.001 0.000 0.265 324 K C -0.249 176.503 176.600 0.254 0.000 1.060 324 K CA 1.060 57.437 56.287 0.151 0.000 0.767 324 K CB -2.189 30.387 32.500 0.128 0.000 1.241 324 K HN 0.473 nan 8.250 nan 0.000 0.486 325 R N -2.247 118.395 120.500 0.236 0.000 2.764 325 R HA 0.564 4.904 4.340 -0.001 0.000 0.270 325 R C -0.319 176.155 176.300 0.291 0.000 1.014 325 R CA -0.564 55.684 56.100 0.246 0.000 0.904 325 R CB 0.956 31.321 30.300 0.108 0.000 1.236 325 R HN 0.024 nan 8.270 nan 0.000 0.466 326 S N 0.393 116.248 115.700 0.258 0.000 2.592 326 S HA 0.492 4.961 4.470 -0.001 0.000 0.271 326 S C -0.052 174.590 174.600 0.070 0.000 1.326 326 S CA -0.575 57.742 58.200 0.194 0.000 1.024 326 S CB 1.452 64.736 63.200 0.139 0.000 0.921 326 S HN 0.380 nan 8.310 nan 0.000 0.527 327 V N 2.524 122.451 119.914 0.022 0.000 2.577 327 V HA 0.412 4.532 4.120 -0.001 0.000 0.303 327 V C -0.116 175.957 176.094 -0.034 0.000 1.042 327 V CA -0.855 61.434 62.300 -0.017 0.000 0.872 327 V CB 1.782 33.576 31.823 -0.048 0.000 0.998 327 V HN 0.925 nan 8.190 nan 0.000 0.423 328 K N 2.868 123.250 120.400 -0.029 0.000 2.185 328 K HA 0.375 4.694 4.320 -0.001 0.000 0.271 328 K C 0.679 177.251 176.600 -0.046 0.000 1.013 328 K CA -0.523 55.742 56.287 -0.037 0.000 0.943 328 K CB 1.396 33.882 32.500 -0.024 0.000 0.998 328 K HN 0.431 nan 8.250 nan 0.000 0.468 329 L N 2.597 123.786 121.223 -0.057 0.000 2.083 329 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 329 L C 1.829 178.678 176.870 -0.034 0.000 1.083 329 L CA 1.638 56.443 54.840 -0.059 0.000 0.752 329 L CB -0.309 41.706 42.059 -0.074 0.000 0.899 329 L HN 0.671 nan 8.230 nan 0.000 0.433 330 E N -0.047 120.137 120.200 -0.027 0.000 2.086 330 E HA -0.296 4.054 4.350 -0.001 0.000 0.205 330 E C 2.064 178.654 176.600 -0.017 0.000 1.027 330 E CA 1.833 58.222 56.400 -0.018 0.000 0.830 330 E CB -0.214 29.477 29.700 -0.015 0.000 0.751 330 E HN 0.486 nan 8.360 nan 0.000 0.456 331 E N -0.496 119.691 120.200 -0.021 0.000 2.233 331 E HA -0.203 4.147 4.350 -0.001 0.000 0.199 331 E C 1.743 178.329 176.600 -0.024 0.000 1.004 331 E CA 1.157 57.544 56.400 -0.023 0.000 0.819 331 E CB 0.015 29.699 29.700 -0.026 0.000 0.738 331 E HN 0.120 nan 8.360 nan 0.000 0.478 332 V N 1.048 120.953 119.914 -0.016 0.000 3.621 332 V HA 0.076 4.195 4.120 -0.001 0.000 0.263 332 V C 1.100 177.209 176.094 0.025 0.000 1.272 332 V CA 0.013 62.313 62.300 0.001 0.000 1.080 332 V CB 0.034 31.876 31.823 0.032 0.000 0.816 332 V HN 0.190 nan 8.190 nan 0.000 0.451 333 I N 0.000 120.579 120.570 0.015 0.000 2.984 333 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 333 I CA 0.000 61.313 61.300 0.022 0.000 1.566 333 I CB 0.000 38.005 38.000 0.009 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494