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 1gwi_1_A DATA FIRST_RESID 8 DATA SEQUENCE ARIPLDPFVT DLDGESARLR AAGPLAAVEL PGGVPVWAVT HHAEAKALLT DATA SEQUENCE DPRLVKDINV WGAWRRGEIP ADWPLIGLAN PGRSMLTVDG AEHRRLRTLV DATA SEQUENCE AQALTVRRVE HMRGRITELT DRLLDELPAD GGVVDLKAAF AYPLPMYVVA DATA SEQUENCE DLMGIEEARL PRLKVLFEKF FSTQTPPEEV VATLTELASI MTDTVAAKRA DATA SEQUENCE APGDDLTSAL IQASENGDHL TDAEIVSTLQ LMVAAGHETT ISLIVNAVVN DATA SEQUENCE LSTHPEQRAL VLSGEAEWSA VVEETLRFST PTSHVLIRFA AEDVPVGDRV DATA SEQUENCE IPAGDALIVS YGALGRDERA HGPTADRFDL TRTSGNRHIS FGHGPHVCPG DATA SEQUENCE AALSRMEAGV ALPALYARFP HLDLAVPAAE LRNKPVVTQN DLFELPVRLA DATA SEQUENCE HHH 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.585 177.584 0.002 0.000 1.274 8 A CA 0.000 52.042 52.037 0.009 0.000 0.836 8 A CB 0.000 19.011 19.000 0.017 0.000 0.831 9 R N 0.666 121.156 120.500 -0.016 0.000 2.643 9 R HA 0.467 4.804 4.340 -0.005 0.000 0.270 9 R C -0.744 175.545 176.300 -0.018 0.000 1.061 9 R CA 0.243 56.323 56.100 -0.034 0.000 1.107 9 R CB 0.201 30.463 30.300 -0.063 0.000 0.999 9 R HN 0.391 nan 8.270 nan 0.000 0.460 10 I N 6.743 127.302 120.570 -0.018 0.000 2.307 10 I HA 0.278 4.445 4.170 -0.005 0.000 0.289 10 I C -2.102 174.008 176.117 -0.011 0.000 1.021 10 I CA -2.467 58.831 61.300 -0.003 0.000 1.224 10 I CB 1.781 39.788 38.000 0.012 0.000 1.376 10 I HN 0.427 nan 8.210 nan 0.000 0.470 11 P HA 0.226 nan 4.420 nan 0.000 0.282 11 P C -0.744 176.561 177.300 0.009 0.000 1.262 11 P CA -0.214 62.888 63.100 0.005 0.000 0.773 11 P CB 0.579 32.290 31.700 0.018 0.000 0.879 12 L N 3.161 124.380 121.223 -0.008 0.000 2.283 12 L HA 0.237 4.574 4.340 -0.005 0.000 0.287 12 L C 0.759 177.636 176.870 0.012 0.000 1.073 12 L CA -0.608 54.224 54.840 -0.015 0.000 0.822 12 L CB 0.139 42.139 42.059 -0.098 0.000 1.186 12 L HN 0.311 nan 8.230 nan 0.000 0.436 13 D N 6.123 126.549 120.400 0.043 0.000 2.389 13 D HA 0.053 4.690 4.640 -0.005 0.000 0.263 13 D C -1.572 174.742 176.300 0.023 0.000 1.255 13 D CA -1.551 52.492 54.000 0.072 0.000 0.914 13 D CB 1.330 42.197 40.800 0.111 0.000 1.116 13 D HN 0.223 nan 8.370 nan 0.000 0.502 14 P HA -0.048 nan 4.420 nan 0.000 0.222 14 P C 0.564 177.643 177.300 -0.367 0.000 1.147 14 P CA 0.839 63.779 63.100 -0.267 0.000 0.790 14 P CB 0.024 31.462 31.700 -0.436 0.000 0.780 15 F N -1.753 118.203 119.950 0.009 0.000 2.765 15 F HA 0.078 4.602 4.527 -0.005 0.000 0.302 15 F C 0.734 176.538 175.800 0.006 0.000 1.111 15 F CA -0.117 57.884 58.000 0.001 0.000 1.359 15 F CB -0.476 38.519 39.000 -0.008 0.000 1.097 15 F HN -0.426 nan 8.300 nan 0.000 0.577 16 V N 1.335 121.323 119.914 0.122 0.000 5.637 16 V HA -0.342 3.775 4.120 -0.005 0.000 0.246 16 V C 1.524 177.677 176.094 0.098 0.000 0.678 16 V CA 1.386 63.741 62.300 0.092 0.000 0.578 16 V CB -2.544 29.318 31.823 0.064 0.000 0.235 16 V HN 0.668 nan 8.190 nan 0.000 0.609 17 T N -3.657 110.963 114.554 0.110 0.000 3.088 17 T HA 0.125 4.472 4.350 -0.005 0.000 0.259 17 T C 0.619 175.352 174.700 0.053 0.000 1.122 17 T CA 0.970 63.116 62.100 0.076 0.000 1.095 17 T CB 0.150 69.058 68.868 0.066 0.000 0.930 17 T HN 0.719 nan 8.240 nan 0.000 0.508 18 D N -0.263 120.170 120.400 0.055 0.000 3.118 18 D HA 0.200 4.837 4.640 -0.005 0.000 0.259 18 D C 0.650 176.975 176.300 0.041 0.000 1.292 18 D CA -0.493 53.533 54.000 0.043 0.000 0.784 18 D CB 0.165 40.989 40.800 0.040 0.000 1.413 18 D HN 0.048 nan 8.370 nan 0.000 0.583 19 L N 1.353 122.597 121.223 0.034 0.000 1.989 19 L HA -0.053 4.284 4.340 -0.005 0.000 0.211 19 L C 1.230 178.104 176.870 0.007 0.000 1.071 19 L CA 2.160 57.014 54.840 0.024 0.000 0.749 19 L CB -0.339 41.722 42.059 0.003 0.000 0.890 19 L HN 0.210 nan 8.230 nan 0.000 0.431 20 D N -0.459 119.936 120.400 -0.008 0.000 2.178 20 D HA -0.111 4.526 4.640 -0.005 0.000 0.201 20 D C 2.126 178.433 176.300 0.011 0.000 0.980 20 D CA 1.321 55.311 54.000 -0.017 0.000 0.842 20 D CB -0.548 40.241 40.800 -0.017 0.000 0.948 20 D HN 0.543 nan 8.370 nan 0.000 0.472 21 G N 0.337 109.151 108.800 0.024 0.000 2.402 21 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.216 21 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.216 21 G C 1.543 176.467 174.900 0.039 0.000 1.162 21 G CA 0.496 45.615 45.100 0.032 0.000 0.777 21 G HN 0.278 nan 8.290 nan 0.000 0.539 22 E N 0.327 120.554 120.200 0.045 0.000 2.047 22 E HA -0.091 4.256 4.350 -0.005 0.000 0.191 22 E C 2.781 179.421 176.600 0.066 0.000 0.987 22 E CA 1.067 57.503 56.400 0.060 0.000 0.799 22 E CB -0.013 29.733 29.700 0.077 0.000 0.752 22 E HN 0.360 nan 8.360 nan 0.000 0.449 23 S N 0.300 116.029 115.700 0.049 0.000 2.370 23 S HA -0.216 4.251 4.470 -0.005 0.000 0.226 23 S C 1.999 176.629 174.600 0.050 0.000 1.033 23 S CA 1.022 59.246 58.200 0.040 0.000 1.011 23 S CB -0.290 62.905 63.200 -0.008 0.000 0.852 23 S HN 0.461 nan 8.310 nan 0.000 0.457 24 A N 1.965 124.810 122.820 0.043 0.000 1.883 24 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 24 A C 2.160 179.781 177.584 0.061 0.000 1.186 24 A CA 1.346 53.413 52.037 0.050 0.000 0.624 24 A CB -0.509 18.517 19.000 0.043 0.000 0.822 24 A HN 0.399 nan 8.150 nan 0.000 0.444 25 R N -0.718 119.816 120.500 0.057 0.000 2.096 25 R HA -0.062 4.275 4.340 -0.005 0.000 0.235 25 R C 2.090 178.431 176.300 0.068 0.000 1.127 25 R CA 1.390 57.524 56.100 0.057 0.000 0.968 25 R CB -0.547 29.782 30.300 0.049 0.000 0.861 25 R HN 0.533 nan 8.270 nan 0.000 0.440 26 L N 0.093 121.362 121.223 0.076 0.000 2.046 26 L HA -0.183 4.153 4.340 -0.005 0.000 0.208 26 L C 2.660 179.590 176.870 0.100 0.000 1.077 26 L CA 1.444 56.335 54.840 0.084 0.000 0.747 26 L CB -0.357 41.766 42.059 0.107 0.000 0.896 26 L HN 0.148 nan 8.230 nan 0.000 0.432 27 R N -0.228 120.350 120.500 0.130 0.000 2.081 27 R HA -0.126 4.211 4.340 -0.005 0.000 0.235 27 R C 2.427 178.880 176.300 0.256 0.000 1.131 27 R CA 1.287 57.521 56.100 0.223 0.000 0.960 27 R CB -0.498 29.892 30.300 0.150 0.000 0.856 27 R HN 0.354 nan 8.270 nan 0.000 0.436 28 A N 1.181 124.087 122.820 0.144 0.000 1.940 28 A HA -0.115 4.202 4.320 -0.005 0.000 0.219 28 A C 2.147 179.792 177.584 0.103 0.000 1.176 28 A CA 1.812 53.919 52.037 0.117 0.000 0.631 28 A CB -0.413 18.633 19.000 0.077 0.000 0.814 28 A HN 0.398 nan 8.150 nan 0.000 0.446 29 A N -0.505 122.360 122.820 0.075 0.000 2.251 29 A HA 0.483 4.799 4.320 -0.005 0.000 0.209 29 A C 1.331 178.904 177.584 -0.019 0.000 1.187 29 A CA 0.634 52.696 52.037 0.042 0.000 0.823 29 A CB -0.908 18.119 19.000 0.046 0.000 0.846 29 A HN 0.687 nan 8.150 nan 0.000 0.486 30 G N -0.201 108.544 108.800 -0.091 0.000 2.653 30 G HA2 0.364 4.321 3.960 -0.005 0.000 0.265 30 G HA3 0.364 4.321 3.960 -0.005 0.000 0.265 30 G C -1.297 173.299 174.900 -0.507 0.000 1.237 30 G CA -0.685 44.104 45.100 -0.518 0.000 0.946 30 G HN 0.123 nan 8.290 nan 0.000 0.522 31 P HA 0.019 nan 4.420 nan 0.000 0.217 31 P C 0.373 177.481 177.300 -0.320 0.000 1.151 31 P CA 0.445 63.149 63.100 -0.660 0.000 0.828 31 P CB 0.191 31.743 31.700 -0.247 0.000 0.788 32 L N -0.453 120.657 121.223 -0.188 0.000 2.294 32 L HA 0.638 4.975 4.340 -0.005 0.000 0.283 32 L C -0.670 176.245 176.870 0.073 0.000 1.015 32 L CA -1.010 53.787 54.840 -0.072 0.000 0.831 32 L CB 0.481 42.435 42.059 -0.176 0.000 1.217 32 L HN -0.182 nan 8.230 nan 0.000 0.420 33 A N 4.506 127.406 122.820 0.133 0.000 2.317 33 A HA 0.858 5.175 4.320 -0.005 0.000 0.327 33 A C -0.168 177.547 177.584 0.218 0.000 1.178 33 A CA -0.246 51.886 52.037 0.159 0.000 0.817 33 A CB 0.998 20.038 19.000 0.066 0.000 1.189 33 A HN 0.954 nan 8.150 nan 0.000 0.489 34 A N 1.968 124.867 122.820 0.130 0.000 2.404 34 A HA 0.554 4.871 4.320 -0.005 0.000 0.273 34 A C 0.310 177.825 177.584 -0.115 0.000 1.144 34 A CA 0.228 52.167 52.037 -0.163 0.000 0.806 34 A CB -0.439 18.408 19.000 -0.254 0.000 1.080 34 A HN 2.154 nan 8.150 nan 0.000 0.509 35 V N 0.201 120.026 119.914 -0.149 0.000 3.102 35 V HA 0.770 4.887 4.120 -0.005 0.000 0.312 35 V C -0.654 175.377 176.094 -0.105 0.000 1.135 35 V CA -0.882 61.362 62.300 -0.095 0.000 1.022 35 V CB 1.980 33.761 31.823 -0.069 0.000 1.056 35 V HN 0.811 nan 8.190 nan 0.000 0.436 36 E N 1.852 122.014 120.200 -0.063 0.000 2.191 36 E HA 0.567 4.914 4.350 -0.005 0.000 0.263 36 E C -1.205 175.398 176.600 0.004 0.000 0.881 36 E CA -0.648 55.731 56.400 -0.035 0.000 0.757 36 E CB 2.258 31.941 29.700 -0.029 0.000 1.147 36 E HN 0.646 nan 8.360 nan 0.000 0.414 37 L N 3.760 125.019 121.223 0.061 0.000 2.439 37 L HA 0.318 4.655 4.340 -0.005 0.000 0.261 37 L C -2.106 174.877 176.870 0.188 0.000 1.153 37 L CA -2.079 52.842 54.840 0.136 0.000 0.808 37 L CB 0.145 42.391 42.059 0.311 0.000 1.126 37 L HN 0.244 nan 8.230 nan 0.000 0.460 38 P HA -0.065 nan 4.420 nan 0.000 0.259 38 P C 0.602 178.081 177.300 0.299 0.000 1.163 38 P CA 1.201 64.389 63.100 0.146 0.000 0.760 38 P CB 0.366 32.087 31.700 0.036 0.000 0.762 39 G N 2.760 111.675 108.800 0.193 0.000 2.176 39 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.232 39 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.232 39 G C 0.717 175.664 174.900 0.078 0.000 0.986 39 G CA 0.131 45.344 45.100 0.189 0.000 0.643 39 G HN 1.045 nan 8.290 nan 0.000 0.522 40 G N -1.838 107.000 108.800 0.063 0.000 2.149 40 G HA2 0.062 4.018 3.960 -0.005 0.000 0.235 40 G HA3 0.062 4.018 3.960 -0.005 0.000 0.235 40 G C 0.189 175.055 174.900 -0.056 0.000 1.018 40 G CA 0.460 45.559 45.100 -0.002 0.000 0.728 40 G HN 1.621 nan 8.290 nan 0.000 0.508 41 V N 2.762 122.647 119.914 -0.048 0.000 2.348 41 V HA 0.427 4.544 4.120 -0.005 0.000 0.270 41 V C -1.197 174.886 176.094 -0.018 0.000 1.037 41 V CA -1.424 60.804 62.300 -0.119 0.000 0.872 41 V CB 1.461 33.088 31.823 -0.327 0.000 1.002 41 V HN 0.307 nan 8.190 nan 0.000 0.464 42 P HA 0.400 nan 4.420 nan 0.000 0.276 42 P C -0.768 176.490 177.300 -0.071 0.000 1.230 42 P CA 0.107 63.153 63.100 -0.090 0.000 0.776 42 P CB 1.882 33.500 31.700 -0.138 0.000 0.888 43 V N -0.342 119.474 119.914 -0.164 0.000 3.258 43 V HA 0.591 4.708 4.120 -0.005 0.000 0.299 43 V C -1.510 174.428 176.094 -0.261 0.000 1.376 43 V CA -1.218 60.987 62.300 -0.158 0.000 1.063 43 V CB 1.528 33.325 31.823 -0.043 0.000 1.103 43 V HN 0.434 nan 8.190 nan 0.000 0.451 44 W N 0.416 121.695 121.300 -0.035 0.000 2.448 44 W HA 0.878 5.535 4.660 -0.005 0.000 0.339 44 W C 0.168 176.642 176.519 -0.076 0.000 1.124 44 W CA 0.006 57.322 57.345 -0.049 0.000 1.262 44 W CB 1.997 31.427 29.460 -0.050 0.000 1.251 44 W HN 1.023 nan 8.180 nan 0.000 0.597 45 A N 1.863 124.809 122.820 0.210 0.000 2.381 45 A HA 0.555 4.871 4.320 -0.005 0.000 0.299 45 A C -1.622 175.989 177.584 0.045 0.000 1.049 45 A CA -0.740 51.346 52.037 0.080 0.000 0.715 45 A CB 1.407 20.439 19.000 0.054 0.000 1.222 45 A HN 0.542 nan 8.150 nan 0.000 0.428 46 V N 3.509 123.410 119.914 -0.022 0.000 2.432 46 V HA 0.542 4.659 4.120 -0.005 0.000 0.271 46 V C 0.974 177.030 176.094 -0.063 0.000 1.046 46 V CA 0.916 63.174 62.300 -0.069 0.000 0.945 46 V CB 1.196 32.956 31.823 -0.104 0.000 0.992 46 V HN 1.271 nan 8.190 nan 0.000 0.471 47 T N 1.975 116.494 114.554 -0.059 0.000 3.084 47 T HA 0.398 4.745 4.350 -0.005 0.000 0.270 47 T C 0.334 175.157 174.700 0.205 0.000 1.008 47 T CA 0.048 62.166 62.100 0.029 0.000 0.900 47 T CB -0.520 68.376 68.868 0.047 0.000 1.084 47 T HN 0.777 nan 8.240 nan 0.000 0.538 48 H N -0.168 118.895 119.070 -0.012 0.000 2.572 48 H HA 0.359 4.912 4.556 -0.005 0.000 0.359 48 H C 0.829 176.164 175.328 0.012 0.000 1.134 48 H CA -0.927 55.129 56.048 0.013 0.000 1.187 48 H CB 2.088 31.855 29.762 0.009 0.000 1.597 48 H HN 0.172 nan 8.280 nan 0.000 0.524 49 H N 2.775 121.877 119.070 0.053 0.000 2.252 49 H HA -0.252 4.300 4.556 -0.005 0.000 0.292 49 H C 2.033 177.345 175.328 -0.026 0.000 1.082 49 H CA 2.692 58.736 56.048 -0.007 0.000 1.229 49 H CB -0.005 29.715 29.762 -0.070 0.000 1.353 49 H HN 0.776 nan 8.280 nan 0.000 0.488 50 A N 0.414 123.322 122.820 0.147 0.000 1.884 50 A HA -0.280 4.037 4.320 -0.005 0.000 0.219 50 A C 2.281 179.857 177.584 -0.014 0.000 1.197 50 A CA 2.292 54.365 52.037 0.061 0.000 0.637 50 A CB -0.741 18.300 19.000 0.069 0.000 0.827 50 A HN 0.649 nan 8.150 nan 0.000 0.450 51 E N -0.161 120.046 120.200 0.011 0.000 2.153 51 E HA -0.011 4.336 4.350 -0.005 0.000 0.194 51 E C 2.203 178.765 176.600 -0.064 0.000 0.988 51 E CA 1.253 57.639 56.400 -0.024 0.000 0.811 51 E CB -0.461 29.226 29.700 -0.023 0.000 0.746 51 E HN 0.609 nan 8.360 nan 0.000 0.466 52 A N 1.257 124.021 122.820 -0.093 0.000 1.877 52 A HA -0.228 4.089 4.320 -0.005 0.000 0.216 52 A C 1.901 179.417 177.584 -0.113 0.000 1.186 52 A CA 1.530 53.483 52.037 -0.140 0.000 0.620 52 A CB -0.302 18.575 19.000 -0.207 0.000 0.822 52 A HN 0.066 nan 8.150 nan 0.000 0.443 53 K N -0.258 120.046 120.400 -0.161 0.000 2.097 53 K HA -0.098 4.219 4.320 -0.005 0.000 0.206 53 K C 2.308 178.928 176.600 0.033 0.000 1.049 53 K CA 1.116 57.335 56.287 -0.113 0.000 0.933 53 K CB -0.367 31.920 32.500 -0.356 0.000 0.717 53 K HN 0.460 nan 8.250 nan 0.000 0.442 54 A N 1.738 124.551 122.820 -0.013 0.000 1.858 54 A HA -0.128 4.189 4.320 -0.005 0.000 0.216 54 A C 2.207 179.795 177.584 0.005 0.000 1.190 54 A CA 1.223 53.264 52.037 0.007 0.000 0.617 54 A CB -0.662 18.330 19.000 -0.014 0.000 0.827 54 A HN 0.148 nan 8.150 nan 0.000 0.443 55 L N -0.670 120.540 121.223 -0.023 0.000 2.093 55 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 55 L C 2.432 179.294 176.870 -0.013 0.000 1.085 55 L CA 0.784 55.603 54.840 -0.035 0.000 0.755 55 L CB -0.493 41.524 42.059 -0.070 0.000 0.904 55 L HN 0.346 nan 8.230 nan 0.000 0.435 56 L N -0.295 120.938 121.223 0.017 0.000 2.265 56 L HA -0.150 4.187 4.340 -0.005 0.000 0.215 56 L C 2.065 178.973 176.870 0.063 0.000 1.117 56 L CA 1.566 56.441 54.840 0.058 0.000 0.782 56 L CB -0.551 41.589 42.059 0.135 0.000 0.914 56 L HN 0.464 nan 8.230 nan 0.000 0.441 57 T N -5.789 108.803 114.554 0.063 0.000 3.129 57 T HA 0.082 4.429 4.350 -0.005 0.000 0.267 57 T C 0.353 175.064 174.700 0.018 0.000 1.018 57 T CA -0.486 61.635 62.100 0.034 0.000 0.903 57 T CB -0.011 68.886 68.868 0.049 0.000 1.067 57 T HN -0.047 nan 8.240 nan 0.000 0.549 58 D N 3.338 123.744 120.400 0.010 0.000 2.380 58 D HA 0.219 4.856 4.640 -0.005 0.000 0.230 58 D C -1.330 174.970 176.300 -0.001 0.000 1.154 58 D CA -2.225 51.775 54.000 -0.000 0.000 0.859 58 D CB 2.072 42.865 40.800 -0.013 0.000 1.045 58 D HN 0.053 nan 8.370 nan 0.000 0.495 59 P HA -0.109 nan 4.420 nan 0.000 0.229 59 P C 0.946 178.252 177.300 0.011 0.000 1.150 59 P CA 0.535 63.640 63.100 0.007 0.000 0.765 59 P CB 0.424 32.129 31.700 0.008 0.000 0.783 60 R N -1.062 119.442 120.500 0.005 0.000 2.193 60 R HA 0.107 4.444 4.340 -0.005 0.000 0.213 60 R C 0.754 177.062 176.300 0.012 0.000 1.055 60 R CA 0.261 56.367 56.100 0.010 0.000 0.995 60 R CB -0.090 30.211 30.300 0.002 0.000 0.893 60 R HN 0.162 nan 8.270 nan 0.000 0.459 61 L N 2.658 123.878 121.223 -0.006 0.000 2.270 61 L HA 0.243 4.580 4.340 -0.005 0.000 0.286 61 L C 0.108 176.962 176.870 -0.027 0.000 1.059 61 L CA -0.120 54.704 54.840 -0.027 0.000 0.839 61 L CB 0.922 42.943 42.059 -0.063 0.000 1.221 61 L HN -0.097 nan 8.230 nan 0.000 0.431 62 V N 1.830 121.747 119.914 0.006 0.000 3.096 62 V HA 0.586 4.703 4.120 -0.005 0.000 0.319 62 V C 0.999 177.095 176.094 0.004 0.000 1.103 62 V CA -0.849 61.464 62.300 0.022 0.000 1.016 62 V CB 2.211 34.079 31.823 0.075 0.000 1.090 62 V HN 0.496 nan 8.190 nan 0.000 0.449 63 K N -0.112 120.292 120.400 0.006 0.000 2.262 63 K HA 0.087 4.404 4.320 -0.005 0.000 0.200 63 K C 0.560 177.280 176.600 0.199 0.000 1.049 63 K CA 0.644 56.927 56.287 -0.006 0.000 0.979 63 K CB -0.430 32.034 32.500 -0.060 0.000 0.773 63 K HN 0.961 nan 8.250 nan 0.000 0.474 64 D N 2.237 122.741 120.400 0.172 0.000 2.659 64 D HA -0.149 4.488 4.640 -0.005 0.000 0.264 64 D C 1.041 177.394 176.300 0.089 0.000 1.329 64 D CA 0.115 54.190 54.000 0.126 0.000 0.963 64 D CB -0.045 40.809 40.800 0.091 0.000 1.136 64 D HN 0.094 nan 8.370 nan 0.000 0.554 65 I N 3.368 123.905 120.570 -0.056 0.000 2.530 65 I HA -0.323 3.844 4.170 -0.005 0.000 0.257 65 I C 2.084 177.865 176.117 -0.560 0.000 1.179 65 I CA 1.556 62.550 61.300 -0.510 0.000 1.440 65 I CB -0.314 37.285 38.000 -0.667 0.000 1.087 65 I HN 0.538 nan 8.210 nan 0.000 0.440 66 N N 0.041 118.627 118.700 -0.190 0.000 2.364 66 N HA -0.114 4.623 4.740 -0.005 0.000 0.183 66 N C 1.629 177.136 175.510 -0.004 0.000 1.022 66 N CA 1.605 54.657 53.050 0.004 0.000 0.883 66 N CB -0.876 37.647 38.487 0.059 0.000 0.965 66 N HN 0.292 nan 8.380 nan 0.000 0.438 67 V N -1.346 118.520 119.914 -0.081 0.000 3.217 67 V HA 0.030 4.147 4.120 -0.005 0.000 0.264 67 V C 0.663 176.760 176.094 0.005 0.000 1.135 67 V CA -0.167 62.134 62.300 0.002 0.000 1.142 67 V CB -0.943 30.936 31.823 0.093 0.000 0.754 67 V HN 0.784 nan 8.190 nan 0.000 0.484 68 W N 2.219 123.208 121.300 -0.518 0.000 2.546 68 W HA 0.450 5.107 4.660 -0.005 0.000 0.323 68 W C 1.320 177.803 176.519 -0.060 0.000 1.272 68 W CA -0.789 56.303 57.345 -0.422 0.000 1.404 68 W CB 0.217 29.146 29.460 -0.885 0.000 1.411 68 W HN 0.143 nan 8.180 nan 0.000 0.480 69 G N 4.217 113.180 108.800 0.272 0.000 2.545 69 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.217 69 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.217 69 G C 1.547 176.385 174.900 -0.104 0.000 1.218 69 G CA 1.561 46.713 45.100 0.087 0.000 0.787 69 G HN 0.690 nan 8.290 nan 0.000 0.571 70 A N -0.311 122.366 122.820 -0.238 0.000 2.042 70 A HA -0.153 4.164 4.320 -0.005 0.000 0.222 70 A C 2.136 179.341 177.584 -0.632 0.000 1.167 70 A CA 1.760 53.523 52.037 -0.458 0.000 0.649 70 A CB -0.675 18.019 19.000 -0.510 0.000 0.809 70 A HN 0.691 nan 8.150 nan 0.000 0.457 71 W N 0.564 121.280 121.300 -0.974 0.000 2.413 71 W HA -0.116 4.541 4.660 -0.005 0.000 0.315 71 W C 2.042 178.354 176.519 -0.345 0.000 1.186 71 W CA 1.457 58.383 57.345 -0.697 0.000 1.326 71 W CB -0.377 28.788 29.460 -0.492 0.000 1.153 71 W HN 0.302 nan 8.180 nan 0.000 0.489 72 R N 0.275 120.707 120.500 -0.113 0.000 2.316 72 R HA -0.134 4.203 4.340 -0.005 0.000 0.232 72 R C 1.394 177.556 176.300 -0.231 0.000 1.137 72 R CA 0.939 56.955 56.100 -0.140 0.000 1.012 72 R CB -0.121 30.173 30.300 -0.010 0.000 0.859 72 R HN 0.221 nan 8.270 nan 0.000 0.474 73 R N -1.750 118.585 120.500 -0.276 0.000 2.884 73 R HA 0.320 4.657 4.340 -0.005 0.000 0.199 73 R C 1.077 177.182 176.300 -0.326 0.000 1.508 73 R CA -0.142 55.809 56.100 -0.248 0.000 0.952 73 R CB 0.128 30.309 30.300 -0.199 0.000 2.325 73 R HN 0.057 nan 8.270 nan 0.000 0.514 74 G N -0.710 107.925 108.800 -0.275 0.000 4.100 74 G HA2 0.190 4.147 3.960 -0.005 0.000 0.294 74 G HA3 0.190 4.147 3.960 -0.005 0.000 0.294 74 G C 0.509 175.246 174.900 -0.273 0.000 1.040 74 G CA 0.188 45.119 45.100 -0.281 0.000 0.829 74 G HN 0.531 nan 8.290 nan 0.000 0.505 75 E N 0.136 120.148 120.200 -0.314 0.000 2.427 75 E HA 0.257 4.604 4.350 -0.005 0.000 0.196 75 E C 0.544 176.919 176.600 -0.374 0.000 1.028 75 E CA 0.256 56.473 56.400 -0.305 0.000 0.864 75 E CB 0.002 29.523 29.700 -0.299 0.000 0.813 75 E HN 0.324 nan 8.360 nan 0.000 0.514 76 I N 1.700 122.016 120.570 -0.424 0.000 2.330 76 I HA 0.294 4.461 4.170 -0.005 0.000 0.286 76 I C -2.475 173.499 176.117 -0.238 0.000 1.025 76 I CA -3.034 58.019 61.300 -0.411 0.000 1.197 76 I CB 1.554 39.331 38.000 -0.372 0.000 1.358 76 I HN -0.097 nan 8.210 nan 0.000 0.467 77 P HA 0.062 nan 4.420 nan 0.000 0.262 77 P C 0.599 177.938 177.300 0.065 0.000 1.182 77 P CA -0.010 63.064 63.100 -0.043 0.000 0.761 77 P CB 0.847 32.547 31.700 0.001 0.000 0.795 78 A N 2.789 125.620 122.820 0.019 0.000 2.125 78 A HA -0.102 4.215 4.320 -0.005 0.000 0.219 78 A C 1.795 179.443 177.584 0.107 0.000 1.156 78 A CA 2.069 54.134 52.037 0.047 0.000 0.671 78 A CB -1.318 17.680 19.000 -0.002 0.000 0.794 78 A HN 0.601 nan 8.150 nan 0.000 0.459 79 D N -2.707 117.764 120.400 0.117 0.000 2.363 79 D HA 0.194 4.831 4.640 -0.005 0.000 0.214 79 D C 0.331 176.748 176.300 0.195 0.000 1.093 79 D CA -0.339 53.734 54.000 0.121 0.000 0.837 79 D CB -0.451 40.397 40.800 0.080 0.000 0.948 79 D HN 0.570 nan 8.370 nan 0.000 0.507 80 W N 1.648 122.968 121.300 0.034 0.000 2.520 80 W HA 0.252 4.910 4.660 -0.004 0.000 0.337 80 W C -1.864 174.686 176.519 0.052 0.000 1.406 80 W CA -1.840 55.534 57.345 0.049 0.000 1.318 80 W CB 0.697 30.206 29.460 0.081 0.000 1.338 80 W HN 0.007 nan 8.180 nan 0.000 0.570 81 P HA -0.267 nan 4.420 nan 0.000 0.216 81 P C 1.494 178.522 177.300 -0.454 0.000 1.157 81 P CA 2.107 65.063 63.100 -0.239 0.000 0.880 81 P CB 0.060 31.646 31.700 -0.190 0.000 0.791 82 L N -1.387 119.250 121.223 -0.977 0.000 2.610 82 L HA 0.027 4.364 4.340 -0.005 0.000 0.232 82 L C 2.173 178.504 176.870 -0.899 0.000 1.149 82 L CA 0.088 54.314 54.840 -1.023 0.000 0.872 82 L CB -0.558 40.729 42.059 -1.286 0.000 0.992 82 L HN -0.006 nan 8.230 nan 0.000 0.447 83 I N 0.311 120.551 120.570 -0.549 0.000 2.335 83 I HA -0.250 3.917 4.170 -0.005 0.000 0.251 83 I C 2.259 178.402 176.117 0.044 0.000 1.129 83 I CA 1.483 62.820 61.300 0.061 0.000 1.402 83 I CB -0.031 38.161 38.000 0.320 0.000 1.069 83 I HN 0.296 nan 8.210 nan 0.000 0.424 84 G N 0.676 109.444 108.800 -0.053 0.000 2.422 84 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.218 84 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.218 84 G C 1.592 176.476 174.900 -0.026 0.000 1.146 84 G CA 0.581 45.670 45.100 -0.018 0.000 0.769 84 G HN 0.418 nan 8.290 nan 0.000 0.547 85 L N 0.268 121.440 121.223 -0.085 0.000 2.270 85 L HA 0.147 4.484 4.340 -0.005 0.000 0.210 85 L C 3.224 180.075 176.870 -0.032 0.000 1.104 85 L CA 0.677 55.478 54.840 -0.065 0.000 0.804 85 L CB -0.162 41.833 42.059 -0.105 0.000 0.937 85 L HN 0.297 nan 8.230 nan 0.000 0.450 86 A N -0.573 122.251 122.820 0.006 0.000 1.970 86 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 86 A C 1.318 178.955 177.584 0.089 0.000 1.170 86 A CA 0.931 53.043 52.037 0.125 0.000 0.645 86 A CB -0.273 18.995 19.000 0.447 0.000 0.816 86 A HN 0.467 nan 8.150 nan 0.000 0.447 87 N N 0.328 119.066 118.700 0.064 0.000 2.791 87 N HA 0.295 5.032 4.740 -0.005 0.000 0.265 87 N C -3.078 172.458 175.510 0.043 0.000 1.580 87 N CA -1.266 51.787 53.050 0.005 0.000 0.809 87 N CB 0.941 39.423 38.487 -0.008 0.000 1.178 87 N HN 0.084 nan 8.380 nan 0.000 0.499 88 P HA 0.196 nan 4.420 nan 0.000 0.273 88 P C 0.353 177.681 177.300 0.047 0.000 1.250 88 P CA -0.223 62.900 63.100 0.039 0.000 0.793 88 P CB 0.595 32.314 31.700 0.031 0.000 1.011 89 G N 0.315 109.144 108.800 0.049 0.000 2.606 89 G HA2 0.175 4.132 3.960 -0.005 0.000 0.252 89 G HA3 0.175 4.132 3.960 -0.005 0.000 0.252 89 G C -0.403 174.526 174.900 0.049 0.000 1.206 89 G CA -0.683 44.446 45.100 0.048 0.000 0.861 89 G HN 0.362 nan 8.290 nan 0.000 0.561 90 R N 0.177 120.706 120.500 0.049 0.000 2.537 90 R HA 0.312 4.649 4.340 -0.005 0.000 0.281 90 R C 0.470 176.801 176.300 0.053 0.000 0.988 90 R CA 1.029 57.160 56.100 0.052 0.000 1.077 90 R CB 0.166 30.494 30.300 0.048 0.000 0.932 90 R HN 0.752 nan 8.270 nan 0.000 0.409 91 S N 1.345 117.084 115.700 0.066 0.000 2.660 91 S HA 0.067 4.534 4.470 -0.005 0.000 0.264 91 S C 0.638 175.301 174.600 0.106 0.000 1.131 91 S CA -0.827 57.414 58.200 0.070 0.000 0.846 91 S CB 0.334 63.573 63.200 0.065 0.000 1.151 91 S HN 0.687 nan 8.310 nan 0.000 0.486 92 M N -0.012 119.655 119.600 0.111 0.000 2.446 92 M HA 0.151 4.628 4.480 -0.005 0.000 0.263 92 M C 1.634 178.144 176.300 0.350 0.000 1.066 92 M CA 1.297 56.709 55.300 0.185 0.000 1.087 92 M CB -0.722 31.919 32.600 0.069 0.000 1.406 92 M HN 0.530 nan 8.290 nan 0.000 0.459 93 L N 1.895 123.253 121.223 0.224 0.000 2.141 93 L HA -0.057 4.280 4.340 -0.005 0.000 0.209 93 L C 2.461 179.398 176.870 0.112 0.000 1.094 93 L CA 2.140 57.086 54.840 0.176 0.000 0.763 93 L CB -0.510 41.605 42.059 0.094 0.000 0.908 93 L HN 0.614 nan 8.230 nan 0.000 0.437 94 T N -3.395 111.230 114.554 0.119 0.000 3.107 94 T HA 0.262 4.609 4.350 -0.005 0.000 0.249 94 T C 0.375 175.142 174.700 0.112 0.000 1.096 94 T CA 0.310 62.461 62.100 0.085 0.000 1.012 94 T CB -0.717 68.192 68.868 0.068 0.000 0.977 94 T HN 0.135 nan 8.240 nan 0.000 0.527 95 V N -2.851 117.173 119.914 0.184 0.000 3.155 95 V HA 0.804 4.921 4.120 -0.005 0.000 0.313 95 V C -1.345 174.859 176.094 0.183 0.000 1.162 95 V CA -1.162 61.240 62.300 0.171 0.000 1.048 95 V CB 2.250 34.172 31.823 0.165 0.000 1.092 95 V HN 0.155 nan 8.190 nan 0.000 0.447 96 D N -1.126 119.348 120.400 0.123 0.000 2.744 96 D HA 0.616 5.253 4.640 -0.005 0.000 0.304 96 D C 0.372 176.719 176.300 0.079 0.000 1.179 96 D CA 0.559 54.587 54.000 0.048 0.000 1.024 96 D CB 1.928 42.760 40.800 0.055 0.000 1.453 96 D HN 1.343 nan 8.370 nan 0.000 0.529 97 G N 0.364 109.190 108.800 0.043 0.000 2.581 97 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.291 97 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.291 97 G C 1.045 175.983 174.900 0.063 0.000 1.277 97 G CA 1.463 46.592 45.100 0.048 0.000 0.959 97 G HN 0.760 nan 8.290 nan 0.000 0.554 98 A N -1.029 121.815 122.820 0.040 0.000 1.917 98 A HA -0.087 4.230 4.320 -0.005 0.000 0.219 98 A C 2.213 179.814 177.584 0.028 0.000 1.182 98 A CA 2.597 54.649 52.037 0.025 0.000 0.633 98 A CB -0.646 18.364 19.000 0.016 0.000 0.819 98 A HN 0.831 nan 8.150 nan 0.000 0.448 99 E N -1.660 118.568 120.200 0.047 0.000 2.110 99 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 99 E C 2.056 178.690 176.600 0.057 0.000 0.988 99 E CA 1.100 57.528 56.400 0.047 0.000 0.804 99 E CB -0.330 29.407 29.700 0.062 0.000 0.745 99 E HN 0.854 nan 8.360 nan 0.000 0.458 100 H N 1.199 120.257 119.070 -0.021 0.000 2.363 100 H HA 0.035 4.588 4.556 -0.005 0.000 0.301 100 H C 2.077 177.363 175.328 -0.071 0.000 1.074 100 H CA 1.119 57.134 56.048 -0.054 0.000 1.354 100 H CB 0.269 29.963 29.762 -0.113 0.000 1.397 100 H HN 0.007 nan 8.280 nan 0.000 0.516 101 R N 0.361 120.831 120.500 -0.050 0.000 2.127 101 R HA -0.132 4.205 4.340 -0.005 0.000 0.238 101 R C 2.657 178.888 176.300 -0.116 0.000 1.134 101 R CA 1.257 57.298 56.100 -0.098 0.000 0.975 101 R CB -0.187 30.097 30.300 -0.027 0.000 0.865 101 R HN 0.339 nan 8.270 nan 0.000 0.447 102 R N 1.132 121.584 120.500 -0.081 0.000 2.073 102 R HA -0.106 4.231 4.340 -0.005 0.000 0.234 102 R C 2.157 178.404 176.300 -0.089 0.000 1.134 102 R CA 1.266 57.326 56.100 -0.067 0.000 0.952 102 R CB -0.240 30.036 30.300 -0.040 0.000 0.850 102 R HN 0.168 nan 8.270 nan 0.000 0.433 103 L N 0.375 121.527 121.223 -0.119 0.000 2.027 103 L HA -0.140 4.197 4.340 -0.005 0.000 0.206 103 L C 2.799 179.572 176.870 -0.162 0.000 1.074 103 L CA 1.037 55.804 54.840 -0.121 0.000 0.745 103 L CB -0.437 41.553 42.059 -0.115 0.000 0.898 103 L HN 0.169 nan 8.230 nan 0.000 0.433 104 R N 0.061 120.396 120.500 -0.276 0.000 2.081 104 R HA -0.120 4.217 4.340 -0.005 0.000 0.235 104 R C 2.389 178.607 176.300 -0.137 0.000 1.131 104 R CA 1.977 57.932 56.100 -0.242 0.000 0.960 104 R CB -1.411 28.679 30.300 -0.351 0.000 0.856 104 R HN 0.529 nan 8.270 nan 0.000 0.436 105 T N -0.567 113.918 114.554 -0.116 0.000 2.821 105 T HA -0.022 4.325 4.350 -0.005 0.000 0.267 105 T C 2.215 176.882 174.700 -0.055 0.000 1.046 105 T CA 0.822 62.878 62.100 -0.074 0.000 1.139 105 T CB -0.364 68.468 68.868 -0.060 0.000 0.871 105 T HN 0.089 nan 8.240 nan 0.000 0.454 106 L N 0.549 121.740 121.223 -0.054 0.000 2.044 106 L HA -0.002 4.334 4.340 -0.005 0.000 0.205 106 L C 2.954 179.805 176.870 -0.032 0.000 1.075 106 L CA 0.785 55.606 54.840 -0.032 0.000 0.747 106 L CB -0.548 41.499 42.059 -0.020 0.000 0.903 106 L HN 0.153 nan 8.230 nan 0.000 0.435 107 V N 0.169 120.056 119.914 -0.044 0.000 2.407 107 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 107 V C 2.642 178.712 176.094 -0.038 0.000 1.055 107 V CA 1.662 63.939 62.300 -0.038 0.000 1.049 107 V CB -0.810 30.986 31.823 -0.045 0.000 0.662 107 V HN 0.480 nan 8.190 nan 0.000 0.455 108 A N -1.108 121.684 122.820 -0.047 0.000 2.178 108 A HA -0.231 4.086 4.320 -0.005 0.000 0.218 108 A C 2.107 179.670 177.584 -0.036 0.000 1.157 108 A CA 1.404 53.415 52.037 -0.043 0.000 0.689 108 A CB -0.392 18.578 19.000 -0.049 0.000 0.787 108 A HN 0.649 nan 8.150 nan 0.000 0.465 109 Q N -1.424 118.356 119.800 -0.032 0.000 2.389 109 Q HA 0.169 4.506 4.340 -0.005 0.000 0.204 109 Q C 2.069 178.051 176.000 -0.028 0.000 0.944 109 Q CA 0.764 56.550 55.803 -0.028 0.000 0.908 109 Q CB -0.005 28.720 28.738 -0.022 0.000 1.002 109 Q HN 0.706 nan 8.270 nan 0.000 0.493 110 A N 0.272 123.076 122.820 -0.027 0.000 1.944 110 A HA 0.093 4.410 4.320 -0.005 0.000 0.209 110 A C 0.767 178.336 177.584 -0.026 0.000 1.328 110 A CA -0.064 51.958 52.037 -0.026 0.000 0.693 110 A CB 0.016 19.004 19.000 -0.021 0.000 0.994 110 A HN 0.264 nan 8.150 nan 0.000 0.485 111 L N 2.983 124.191 121.223 -0.025 0.000 2.387 111 L HA 0.337 4.674 4.340 -0.005 0.000 0.267 111 L C 0.392 177.245 176.870 -0.028 0.000 1.197 111 L CA 0.344 55.170 54.840 -0.023 0.000 1.070 111 L CB -0.549 41.498 42.059 -0.021 0.000 1.349 111 L HN 0.450 nan 8.230 nan 0.000 0.422 112 T N -0.653 113.884 114.554 -0.027 0.000 2.936 112 T HA 0.382 4.729 4.350 -0.005 0.000 0.282 112 T C 1.332 176.021 174.700 -0.018 0.000 1.003 112 T CA -0.517 61.566 62.100 -0.027 0.000 1.005 112 T CB 1.383 70.232 68.868 -0.032 0.000 1.097 112 T HN 0.041 nan 8.240 nan 0.000 0.532 113 V N 1.033 120.938 119.914 -0.015 0.000 2.343 113 V HA -0.106 4.010 4.120 -0.005 0.000 0.247 113 V C 3.003 179.113 176.094 0.025 0.000 1.051 113 V CA 2.121 64.420 62.300 -0.002 0.000 1.036 113 V CB -0.985 30.837 31.823 -0.003 0.000 0.654 113 V HN 0.937 nan 8.190 nan 0.000 0.451 114 R N 0.127 120.640 120.500 0.021 0.000 2.083 114 R HA -0.213 4.124 4.340 -0.005 0.000 0.237 114 R C 2.536 178.873 176.300 0.062 0.000 1.137 114 R CA 2.047 58.176 56.100 0.050 0.000 0.951 114 R CB -0.305 29.975 30.300 -0.034 0.000 0.851 114 R HN 0.431 nan 8.270 nan 0.000 0.434 115 R N -0.007 120.486 120.500 -0.012 0.000 2.091 115 R HA -0.116 4.221 4.340 -0.005 0.000 0.238 115 R C 2.069 178.406 176.300 0.061 0.000 1.136 115 R CA 1.779 57.875 56.100 -0.007 0.000 0.959 115 R CB -0.231 30.055 30.300 -0.024 0.000 0.856 115 R HN 0.149 nan 8.270 nan 0.000 0.437 116 V N 1.410 121.352 119.914 0.046 0.000 2.343 116 V HA -0.206 3.911 4.120 -0.005 0.000 0.247 116 V C 2.273 178.405 176.094 0.064 0.000 1.051 116 V CA 1.825 64.150 62.300 0.042 0.000 1.036 116 V CB -0.429 31.404 31.823 0.016 0.000 0.654 116 V HN 0.369 nan 8.190 nan 0.000 0.451 117 E N -0.211 120.045 120.200 0.093 0.000 2.085 117 E HA -0.225 4.122 4.350 -0.005 0.000 0.194 117 E C 2.031 178.657 176.600 0.045 0.000 0.994 117 E CA 1.428 57.871 56.400 0.071 0.000 0.801 117 E CB -0.403 29.353 29.700 0.093 0.000 0.743 117 E HN 0.723 nan 8.360 nan 0.000 0.453 118 H N -0.890 118.177 119.070 -0.005 0.000 2.563 118 H HA 0.089 4.640 4.556 -0.009 0.000 0.272 118 H C 1.415 176.740 175.328 -0.004 0.000 1.005 118 H CA 0.536 56.582 56.048 -0.005 0.000 1.171 118 H CB 0.128 29.887 29.762 -0.005 0.000 1.351 118 H HN 0.014 nan 8.280 nan 0.000 0.602 119 M N -0.962 118.687 119.600 0.082 0.000 2.465 119 M HA 0.074 4.551 4.480 -0.005 0.000 0.249 119 M C 2.080 178.389 176.300 0.015 0.000 1.130 119 M CA 0.386 55.713 55.300 0.044 0.000 1.067 119 M CB -0.169 32.453 32.600 0.037 0.000 1.394 119 M HN 0.242 nan 8.290 nan 0.000 0.483 120 R N 0.590 121.090 120.500 0.000 0.000 2.113 120 R HA -0.171 4.166 4.340 -0.005 0.000 0.244 120 R C 2.047 178.337 176.300 -0.017 0.000 1.142 120 R CA 2.119 58.211 56.100 -0.014 0.000 0.953 120 R CB -0.525 29.757 30.300 -0.030 0.000 0.860 120 R HN 0.408 nan 8.270 nan 0.000 0.438 121 G N 0.406 109.191 108.800 -0.023 0.000 2.446 121 G HA2 -0.331 3.625 3.960 -0.005 0.000 0.217 121 G HA3 -0.331 3.625 3.960 -0.005 0.000 0.217 121 G C 1.536 176.428 174.900 -0.012 0.000 1.168 121 G CA 0.947 46.034 45.100 -0.021 0.000 0.771 121 G HN 0.272 nan 8.290 nan 0.000 0.551 122 R N 0.595 121.092 120.500 -0.004 0.000 2.092 122 R HA 0.125 4.462 4.340 -0.005 0.000 0.231 122 R C 2.524 178.822 176.300 -0.003 0.000 1.119 122 R CA 1.014 57.113 56.100 -0.002 0.000 0.970 122 R CB -0.675 29.629 30.300 0.008 0.000 0.864 122 R HN 0.458 nan 8.270 nan 0.000 0.440 123 I N -0.270 120.299 120.570 -0.001 0.000 2.286 123 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 123 I C 1.704 177.818 176.117 -0.004 0.000 1.115 123 I CA 1.672 62.971 61.300 -0.002 0.000 1.392 123 I CB -0.381 37.618 38.000 -0.002 0.000 1.065 123 I HN 0.199 nan 8.210 nan 0.000 0.418 124 T N 0.173 114.722 114.554 -0.007 0.000 2.777 124 T HA -0.159 4.188 4.350 -0.005 0.000 0.266 124 T C 1.729 176.426 174.700 -0.005 0.000 1.040 124 T CA 1.319 63.414 62.100 -0.007 0.000 1.141 124 T CB -0.205 68.653 68.868 -0.017 0.000 0.868 124 T HN 0.423 nan 8.240 nan 0.000 0.444 125 E N 0.789 120.982 120.200 -0.012 0.000 2.047 125 E HA -0.020 4.327 4.350 -0.005 0.000 0.191 125 E C 2.243 178.830 176.600 -0.022 0.000 0.987 125 E CA 0.807 57.196 56.400 -0.019 0.000 0.799 125 E CB -0.273 29.412 29.700 -0.024 0.000 0.752 125 E HN 0.389 nan 8.360 nan 0.000 0.449 126 L N 0.742 121.949 121.223 -0.026 0.000 2.046 126 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 126 L C 2.593 179.463 176.870 0.000 0.000 1.077 126 L CA 1.181 55.994 54.840 -0.045 0.000 0.747 126 L CB -0.591 41.448 42.059 -0.035 0.000 0.896 126 L HN 0.175 nan 8.230 nan 0.000 0.432 127 T N -0.813 113.763 114.554 0.036 0.000 2.684 127 T HA -0.196 4.151 4.350 -0.005 0.000 0.267 127 T C 1.476 176.275 174.700 0.166 0.000 1.036 127 T CA 1.635 63.818 62.100 0.138 0.000 1.148 127 T CB -0.255 68.692 68.868 0.132 0.000 0.863 127 T HN 0.326 nan 8.240 nan 0.000 0.436 128 D N 0.565 121.007 120.400 0.070 0.000 2.144 128 D HA -0.082 4.555 4.640 -0.005 0.000 0.199 128 D C 2.226 178.548 176.300 0.036 0.000 0.984 128 D CA 0.829 54.851 54.000 0.038 0.000 0.834 128 D CB -0.320 40.480 40.800 -0.001 0.000 0.955 128 D HN 0.359 nan 8.370 nan 0.000 0.465 129 R N 0.693 121.202 120.500 0.016 0.000 2.081 129 R HA -0.086 4.251 4.340 -0.005 0.000 0.235 129 R C 2.368 178.683 176.300 0.025 0.000 1.131 129 R CA 0.853 56.947 56.100 -0.009 0.000 0.960 129 R CB -0.336 29.925 30.300 -0.066 0.000 0.856 129 R HN 0.174 nan 8.270 nan 0.000 0.436 130 L N 0.677 121.947 121.223 0.079 0.000 2.093 130 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 130 L C 2.441 179.428 176.870 0.194 0.000 1.085 130 L CA 0.882 55.819 54.840 0.162 0.000 0.755 130 L CB -0.283 41.935 42.059 0.264 0.000 0.904 130 L HN 0.265 nan 8.230 nan 0.000 0.435 131 L N -0.562 120.769 121.223 0.180 0.000 2.141 131 L HA -0.201 4.136 4.340 -0.005 0.000 0.209 131 L C 2.093 179.029 176.870 0.110 0.000 1.094 131 L CA 0.863 55.770 54.840 0.112 0.000 0.763 131 L CB -0.557 41.543 42.059 0.068 0.000 0.908 131 L HN 0.266 nan 8.230 nan 0.000 0.437 132 D N -0.103 120.338 120.400 0.069 0.000 2.178 132 D HA -0.154 4.483 4.640 -0.005 0.000 0.201 132 D C 2.041 178.371 176.300 0.049 0.000 0.980 132 D CA 0.926 54.954 54.000 0.047 0.000 0.842 132 D CB 0.009 40.820 40.800 0.018 0.000 0.948 132 D HN 0.262 nan 8.370 nan 0.000 0.472 133 E N 0.100 120.331 120.200 0.051 0.000 2.427 133 E HA 0.034 4.381 4.350 -0.005 0.000 0.196 133 E C 0.763 177.383 176.600 0.033 0.000 1.028 133 E CA -0.072 56.352 56.400 0.040 0.000 0.864 133 E CB 0.161 29.887 29.700 0.044 0.000 0.813 133 E HN 0.371 nan 8.360 nan 0.000 0.514 134 L N 2.642 123.884 121.223 0.032 0.000 2.453 134 L HA 0.093 4.430 4.340 -0.005 0.000 0.272 134 L C -1.853 175.001 176.870 -0.026 0.000 1.182 134 L CA -1.511 53.311 54.840 -0.030 0.000 0.858 134 L CB -0.221 41.763 42.059 -0.125 0.000 1.120 134 L HN -0.189 nan 8.230 nan 0.000 0.474 135 P HA 0.040 nan 4.420 nan 0.000 0.269 135 P C -0.275 177.005 177.300 -0.035 0.000 1.215 135 P CA -0.051 63.028 63.100 -0.035 0.000 0.780 135 P CB 0.876 32.549 31.700 -0.046 0.000 0.898 136 A N 0.822 123.642 122.820 -0.000 0.000 2.324 136 A HA 0.204 4.521 4.320 -0.005 0.000 0.220 136 A C 1.832 179.424 177.584 0.013 0.000 1.209 136 A CA 0.898 52.950 52.037 0.025 0.000 0.918 136 A CB -1.233 17.796 19.000 0.049 0.000 0.959 136 A HN 0.512 nan 8.150 nan 0.000 0.507 137 D N -0.786 119.614 120.400 -0.001 0.000 2.239 137 D HA 0.107 4.744 4.640 -0.005 0.000 0.202 137 D C 1.969 178.269 176.300 0.000 0.000 0.993 137 D CA 2.064 56.063 54.000 -0.000 0.000 0.874 137 D CB -0.813 39.983 40.800 -0.006 0.000 0.922 137 D HN 1.690 nan 8.370 nan 0.000 0.464 138 G N -2.031 106.763 108.800 -0.011 0.000 2.175 138 G HA2 0.111 4.067 3.960 -0.005 0.000 0.244 138 G HA3 0.111 4.067 3.960 -0.005 0.000 0.244 138 G C 0.937 175.828 174.900 -0.015 0.000 0.982 138 G CA 0.652 45.748 45.100 -0.007 0.000 0.641 138 G HN 1.500 nan 8.290 nan 0.000 0.527 139 G N -0.776 108.010 108.800 -0.023 0.000 2.570 139 G HA2 0.542 4.499 3.960 -0.005 0.000 0.276 139 G HA3 0.542 4.499 3.960 -0.005 0.000 0.276 139 G C 0.428 175.305 174.900 -0.038 0.000 1.346 139 G CA 0.194 45.280 45.100 -0.023 0.000 1.034 139 G HN 0.970 nan 8.290 nan 0.000 0.512 140 V N -0.456 119.438 119.914 -0.032 0.000 2.555 140 V HA 0.383 4.500 4.120 -0.005 0.000 0.286 140 V C 0.326 176.386 176.094 -0.056 0.000 1.044 140 V CA -0.297 61.979 62.300 -0.040 0.000 1.026 140 V CB 1.005 32.813 31.823 -0.024 0.000 0.981 140 V HN 0.471 nan 8.190 nan 0.000 0.480 141 V N 3.866 123.734 119.914 -0.077 0.000 2.789 141 V HA 0.498 4.615 4.120 -0.005 0.000 0.311 141 V C -0.830 175.216 176.094 -0.081 0.000 1.073 141 V CA -0.687 61.561 62.300 -0.086 0.000 0.921 141 V CB 2.282 34.031 31.823 -0.123 0.000 1.009 141 V HN 0.974 nan 8.190 nan 0.000 0.426 142 D N 4.856 125.212 120.400 -0.074 0.000 2.422 142 D HA 0.113 4.750 4.640 -0.005 0.000 0.227 142 D C 0.815 177.087 176.300 -0.047 0.000 1.190 142 D CA -0.186 53.768 54.000 -0.077 0.000 0.905 142 D CB 1.158 41.891 40.800 -0.112 0.000 1.034 142 D HN 0.475 nan 8.370 nan 0.000 0.507 143 L N 4.398 125.600 121.223 -0.035 0.000 2.261 143 L HA -0.092 4.244 4.340 -0.005 0.000 0.216 143 L C 2.064 178.991 176.870 0.094 0.000 1.114 143 L CA 1.616 56.467 54.840 0.019 0.000 0.777 143 L CB -0.374 41.682 42.059 -0.004 0.000 0.910 143 L HN 0.416 nan 8.230 nan 0.000 0.440 144 K N -0.874 119.548 120.400 0.038 0.000 1.991 144 K HA -0.117 4.200 4.320 -0.005 0.000 0.207 144 K C 2.036 178.676 176.600 0.067 0.000 1.045 144 K CA 1.234 57.551 56.287 0.049 0.000 0.937 144 K CB -0.257 32.239 32.500 -0.006 0.000 0.720 144 K HN 0.336 nan 8.250 nan 0.000 0.438 145 A N 0.936 123.748 122.820 -0.014 0.000 1.902 145 A HA -0.092 4.225 4.320 -0.005 0.000 0.217 145 A C 2.220 179.835 177.584 0.050 0.000 1.181 145 A CA 2.006 54.017 52.037 -0.044 0.000 0.623 145 A CB -0.681 18.248 19.000 -0.120 0.000 0.818 145 A HN 0.515 nan 8.150 nan 0.000 0.443 146 A N -3.208 119.652 122.820 0.067 0.000 2.123 146 A HA 0.393 4.710 4.320 -0.005 0.000 0.214 146 A C 1.568 179.289 177.584 0.228 0.000 1.152 146 A CA 1.322 53.426 52.037 0.111 0.000 0.728 146 A CB -0.222 18.809 19.000 0.053 0.000 0.814 146 A HN 0.679 nan 8.150 nan 0.000 0.464 147 F N -1.815 118.158 119.950 0.040 0.000 1.964 147 F HA 0.431 4.953 4.527 -0.007 0.000 0.248 147 F C 2.178 178.017 175.800 0.066 0.000 1.051 147 F CA 0.465 58.492 58.000 0.045 0.000 1.221 147 F CB -0.479 38.522 39.000 0.003 0.000 1.497 147 F HN 0.073 nan 8.300 nan 0.000 0.653 148 A N 0.038 122.844 122.820 -0.024 0.000 1.908 148 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 148 A C 2.049 179.564 177.584 -0.115 0.000 1.181 148 A CA 2.102 54.045 52.037 -0.155 0.000 0.627 148 A CB -1.685 17.319 19.000 0.006 0.000 0.818 148 A HN 0.688 nan 8.150 nan 0.000 0.445 149 Y N 1.315 121.550 120.300 -0.109 0.000 2.133 149 Y HA -0.092 4.455 4.550 -0.005 0.000 0.287 149 Y C -0.347 175.559 175.900 0.009 0.000 1.134 149 Y CA 2.265 60.314 58.100 -0.085 0.000 1.133 149 Y CB -0.640 37.813 38.460 -0.011 0.000 0.987 149 Y HN 0.300 nan 8.280 nan 0.000 0.502 150 P HA -0.174 nan 4.420 nan 0.000 0.219 150 P C 1.825 179.162 177.300 0.062 0.000 1.150 150 P CA 1.168 64.352 63.100 0.141 0.000 0.814 150 P CB -0.127 31.763 31.700 0.317 0.000 0.787 151 L N 1.568 122.765 121.223 -0.043 0.000 1.971 151 L HA -0.093 4.244 4.340 -0.005 0.000 0.215 151 L C -0.737 176.105 176.870 -0.047 0.000 1.072 151 L CA 2.924 57.716 54.840 -0.081 0.000 0.758 151 L CB -2.416 39.455 42.059 -0.314 0.000 0.889 151 L HN 0.001 nan 8.230 nan 0.000 0.433 152 P HA -0.173 nan 4.420 nan 0.000 0.220 152 P C 1.927 179.243 177.300 0.026 0.000 1.148 152 P CA 1.614 64.710 63.100 -0.006 0.000 0.803 152 P CB -0.194 31.491 31.700 -0.025 0.000 0.782 153 M N -1.908 117.634 119.600 -0.097 0.000 2.077 153 M HA -0.187 4.290 4.480 -0.005 0.000 0.261 153 M C 1.767 177.792 176.300 -0.458 0.000 1.070 153 M CA 1.954 56.959 55.300 -0.492 0.000 1.125 153 M CB -0.580 31.457 32.600 -0.939 0.000 1.339 153 M HN -0.130 nan 8.290 nan 0.000 0.409 154 Y N -0.234 119.950 120.300 -0.194 0.000 2.242 154 Y HA -0.194 4.354 4.550 -0.002 0.000 0.291 154 Y C 2.334 178.178 175.900 -0.093 0.000 1.137 154 Y CA 1.306 59.322 58.100 -0.140 0.000 1.181 154 Y CB -0.583 37.817 38.460 -0.100 0.000 0.989 154 Y HN 0.066 nan 8.280 nan 0.000 0.527 155 V N -1.077 118.876 119.914 0.065 0.000 2.261 155 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 155 V C 2.220 178.324 176.094 0.018 0.000 1.047 155 V CA 1.727 64.048 62.300 0.036 0.000 1.015 155 V CB -0.817 31.017 31.823 0.018 0.000 0.642 155 V HN 0.292 nan 8.190 nan 0.000 0.446 156 V N 0.012 119.930 119.914 0.007 0.000 2.407 156 V HA -0.216 3.901 4.120 -0.005 0.000 0.248 156 V C 2.568 178.664 176.094 0.004 0.000 1.055 156 V CA 2.096 64.408 62.300 0.020 0.000 1.049 156 V CB -0.385 31.474 31.823 0.060 0.000 0.662 156 V HN 0.530 nan 8.190 nan 0.000 0.455 157 A N -0.751 122.047 122.820 -0.037 0.000 1.902 157 A HA -0.273 4.044 4.320 -0.005 0.000 0.217 157 A C 2.212 179.794 177.584 -0.003 0.000 1.181 157 A CA 1.957 53.971 52.037 -0.039 0.000 0.623 157 A CB -0.778 18.164 19.000 -0.097 0.000 0.818 157 A HN 0.668 nan 8.150 nan 0.000 0.443 158 D N -0.330 120.078 120.400 0.014 0.000 2.117 158 D HA -0.147 4.490 4.640 -0.005 0.000 0.198 158 D C 1.934 178.243 176.300 0.015 0.000 0.982 158 D CA 1.596 55.609 54.000 0.021 0.000 0.828 158 D CB -0.086 40.733 40.800 0.030 0.000 0.967 158 D HN 0.293 nan 8.370 nan 0.000 0.464 159 L N 0.811 122.043 121.223 0.015 0.000 2.042 159 L HA -0.124 4.213 4.340 -0.005 0.000 0.210 159 L C 2.369 179.244 176.870 0.009 0.000 1.076 159 L CA 1.605 56.453 54.840 0.014 0.000 0.749 159 L CB -0.592 41.476 42.059 0.016 0.000 0.893 159 L HN 0.031 nan 8.230 nan 0.000 0.432 160 M N -0.928 118.677 119.600 0.009 0.000 2.557 160 M HA 0.144 4.620 4.480 -0.005 0.000 0.259 160 M C 1.364 177.665 176.300 0.001 0.000 1.086 160 M CA 0.897 56.200 55.300 0.005 0.000 1.096 160 M CB -0.377 32.228 32.600 0.009 0.000 1.424 160 M HN 0.528 nan 8.290 nan 0.000 0.488 161 G N 1.835 110.636 108.800 0.002 0.000 2.147 161 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.244 161 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.244 161 G C 0.055 174.954 174.900 -0.001 0.000 1.005 161 G CA -0.383 44.717 45.100 -0.000 0.000 0.713 161 G HN 0.465 nan 8.290 nan 0.000 0.515 162 I N 1.110 121.679 120.570 -0.001 0.000 2.598 162 I HA 0.094 4.261 4.170 -0.005 0.000 0.284 162 I C 1.208 177.325 176.117 -0.001 0.000 1.140 162 I CA -0.089 61.208 61.300 -0.004 0.000 1.420 162 I CB 0.762 38.756 38.000 -0.011 0.000 1.387 162 I HN 0.367 nan 8.210 nan 0.000 0.553 163 E N 6.441 126.641 120.200 -0.001 0.000 2.652 163 E HA -0.117 4.230 4.350 -0.005 0.000 0.255 163 E C 0.694 177.298 176.600 0.007 0.000 0.952 163 E CA 0.124 56.526 56.400 0.002 0.000 0.947 163 E CB 0.560 30.260 29.700 0.000 0.000 0.912 163 E HN 0.579 nan 8.360 nan 0.000 0.489 164 E N 3.346 123.553 120.200 0.012 0.000 2.209 164 E HA -0.247 4.100 4.350 -0.005 0.000 0.196 164 E C 1.658 178.272 176.600 0.022 0.000 0.993 164 E CA 1.079 57.492 56.400 0.021 0.000 0.819 164 E CB -0.074 29.637 29.700 0.017 0.000 0.745 164 E HN 0.680 nan 8.360 nan 0.000 0.477 165 A N 1.227 124.055 122.820 0.014 0.000 2.121 165 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 165 A C 1.806 179.398 177.584 0.014 0.000 1.154 165 A CA 0.762 52.807 52.037 0.014 0.000 0.679 165 A CB -0.061 18.944 19.000 0.009 0.000 0.795 165 A HN 0.016 nan 8.150 nan 0.000 0.458 166 R N -0.371 120.135 120.500 0.010 0.000 2.297 166 R HA 0.221 4.558 4.340 -0.005 0.000 0.197 166 R C 1.595 177.895 176.300 -0.000 0.000 0.943 166 R CA 0.113 56.215 56.100 0.004 0.000 1.038 166 R CB -0.723 29.575 30.300 -0.002 0.000 0.957 166 R HN 0.544 nan 8.270 nan 0.000 0.484 167 L N 1.131 122.361 121.223 0.011 0.000 2.013 167 L HA -0.160 4.177 4.340 -0.005 0.000 0.212 167 L C -0.555 176.320 176.870 0.009 0.000 1.073 167 L CA 1.807 56.652 54.840 0.009 0.000 0.753 167 L CB -1.698 40.428 42.059 0.113 0.000 0.890 167 L HN 0.078 nan 8.230 nan 0.000 0.432 168 P HA -0.200 nan 4.420 nan 0.000 0.216 168 P C 1.446 178.762 177.300 0.026 0.000 1.153 168 P CA 1.244 64.370 63.100 0.044 0.000 0.858 168 P CB -0.003 31.723 31.700 0.043 0.000 0.789 169 R N -0.313 120.198 120.500 0.019 0.000 2.075 169 R HA -0.063 4.274 4.340 -0.005 0.000 0.232 169 R C 2.062 178.376 176.300 0.023 0.000 1.126 169 R CA 1.150 57.263 56.100 0.022 0.000 0.963 169 R CB -1.703 28.607 30.300 0.017 0.000 0.858 169 R HN 0.057 nan 8.270 nan 0.000 0.435 170 L N 1.086 122.303 121.223 -0.010 0.000 2.079 170 L HA -0.134 4.203 4.340 -0.005 0.000 0.210 170 L C 2.184 179.033 176.870 -0.035 0.000 1.081 170 L CA 2.025 56.850 54.840 -0.025 0.000 0.752 170 L CB -0.543 41.431 42.059 -0.140 0.000 0.896 170 L HN 0.251 nan 8.230 nan 0.000 0.433 171 K N -1.200 119.144 120.400 -0.093 0.000 2.026 171 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 171 K C 1.890 178.558 176.600 0.114 0.000 1.048 171 K CA 1.857 58.113 56.287 -0.052 0.000 0.929 171 K CB -0.128 32.357 32.500 -0.026 0.000 0.713 171 K HN 0.273 nan 8.250 nan 0.000 0.439 172 V N 1.783 121.754 119.914 0.095 0.000 2.407 172 V HA -0.247 3.870 4.120 -0.005 0.000 0.248 172 V C 2.293 178.476 176.094 0.148 0.000 1.055 172 V CA 1.552 63.918 62.300 0.111 0.000 1.049 172 V CB -0.370 31.497 31.823 0.073 0.000 0.662 172 V HN 0.320 nan 8.190 nan 0.000 0.455 173 L N -1.648 119.667 121.223 0.153 0.000 2.027 173 L HA -0.145 4.192 4.340 -0.005 0.000 0.206 173 L C 2.441 179.458 176.870 0.246 0.000 1.074 173 L CA 1.592 56.523 54.840 0.153 0.000 0.745 173 L CB -0.634 41.487 42.059 0.104 0.000 0.898 173 L HN 0.225 nan 8.230 nan 0.000 0.433 174 F N 0.791 120.793 119.950 0.086 0.000 2.102 174 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 174 F C 2.530 178.572 175.800 0.403 0.000 1.105 174 F CA 1.482 59.622 58.000 0.233 0.000 1.239 174 F CB -0.445 38.648 39.000 0.156 0.000 0.991 174 F HN 0.018 nan 8.300 nan 0.000 0.474 175 E N 0.331 120.835 120.200 0.508 0.000 2.049 175 E HA -0.217 4.130 4.350 -0.005 0.000 0.198 175 E C 2.142 178.893 176.600 0.252 0.000 1.007 175 E CA 1.696 58.308 56.400 0.354 0.000 0.809 175 E CB -0.228 29.592 29.700 0.200 0.000 0.749 175 E HN 0.286 nan 8.360 nan 0.000 0.450 176 K N -0.666 119.850 120.400 0.192 0.000 2.057 176 K HA -0.116 4.201 4.320 -0.005 0.000 0.206 176 K C 2.127 178.788 176.600 0.102 0.000 1.050 176 K CA 1.076 57.438 56.287 0.125 0.000 0.935 176 K CB -0.318 32.243 32.500 0.101 0.000 0.715 176 K HN 0.101 nan 8.250 nan 0.000 0.439 177 F N 0.745 120.632 119.950 -0.104 0.000 2.171 177 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 177 F C 1.450 177.025 175.800 -0.376 0.000 1.090 177 F CA 1.424 59.224 58.000 -0.332 0.000 1.293 177 F CB -0.070 38.555 39.000 -0.625 0.000 1.013 177 F HN -0.105 nan 8.300 nan 0.000 0.486 178 F N -1.050 118.920 119.950 0.033 0.000 2.727 178 F HA 0.199 4.723 4.527 -0.006 0.000 0.302 178 F C 1.293 177.106 175.800 0.021 0.000 1.097 178 F CA 0.016 58.008 58.000 -0.013 0.000 1.330 178 F CB -0.271 38.857 39.000 0.214 0.000 1.084 178 F HN -0.239 nan 8.300 nan 0.000 0.578 179 S N 0.525 116.321 115.700 0.160 0.000 2.528 179 S HA 0.043 4.509 4.470 -0.005 0.000 0.277 179 S C 1.476 176.107 174.600 0.051 0.000 1.297 179 S CA -0.077 58.189 58.200 0.109 0.000 1.052 179 S CB 0.659 63.911 63.200 0.088 0.000 0.917 179 S HN 0.394 nan 8.310 nan 0.000 0.492 180 T N 2.578 117.170 114.554 0.064 0.000 3.113 180 T HA 0.012 4.359 4.350 -0.005 0.000 0.263 180 T C 1.078 175.796 174.700 0.031 0.000 1.143 180 T CA 0.720 62.842 62.100 0.037 0.000 1.090 180 T CB -0.216 68.687 68.868 0.058 0.000 0.922 180 T HN 0.770 nan 8.240 nan 0.000 0.521 181 Q N 0.741 120.566 119.800 0.041 0.000 2.282 181 Q HA 0.154 4.491 4.340 -0.005 0.000 0.206 181 Q C 0.007 176.022 176.000 0.025 0.000 0.878 181 Q CA 0.005 55.830 55.803 0.036 0.000 0.944 181 Q CB 0.446 29.212 28.738 0.047 0.000 1.100 181 Q HN 0.392 nan 8.270 nan 0.000 0.509 182 T N 3.606 118.171 114.554 0.017 0.000 2.870 182 T HA 0.168 4.515 4.350 -0.005 0.000 0.300 182 T C -2.358 172.342 174.700 0.000 0.000 0.989 182 T CA -1.052 61.055 62.100 0.012 0.000 1.139 182 T CB 0.683 69.554 68.868 0.006 0.000 0.920 182 T HN -0.039 nan 8.240 nan 0.000 0.537 183 P HA 0.104 nan 4.420 nan 0.000 0.264 183 P C -1.832 175.466 177.300 -0.003 0.000 1.193 183 P CA -1.199 61.904 63.100 0.005 0.000 0.763 183 P CB 0.188 31.895 31.700 0.011 0.000 0.810 184 P HA -0.298 nan 4.420 nan 0.000 0.217 184 P C 1.587 178.885 177.300 -0.003 0.000 1.158 184 P CA 2.437 65.528 63.100 -0.015 0.000 0.887 184 P CB -0.261 31.433 31.700 -0.010 0.000 0.792 185 E N 0.166 120.369 120.200 0.005 0.000 2.110 185 E HA -0.259 4.087 4.350 -0.005 0.000 0.193 185 E C 1.962 178.571 176.600 0.016 0.000 0.988 185 E CA 1.637 58.044 56.400 0.012 0.000 0.804 185 E CB -1.501 28.207 29.700 0.012 0.000 0.745 185 E HN 0.498 nan 8.360 nan 0.000 0.458 186 E N -0.260 119.949 120.200 0.016 0.000 2.208 186 E HA -0.084 4.263 4.350 -0.005 0.000 0.193 186 E C 2.100 178.721 176.600 0.035 0.000 0.988 186 E CA 0.937 57.351 56.400 0.023 0.000 0.828 186 E CB 0.017 29.730 29.700 0.022 0.000 0.763 186 E HN 0.376 nan 8.360 nan 0.000 0.478 187 V N 0.285 120.213 119.914 0.024 0.000 2.358 187 V HA -0.207 3.910 4.120 -0.005 0.000 0.246 187 V C 2.309 178.463 176.094 0.101 0.000 1.047 187 V CA 1.225 63.550 62.300 0.041 0.000 1.035 187 V CB -0.069 31.717 31.823 -0.062 0.000 0.658 187 V HN 0.207 nan 8.190 nan 0.000 0.452 188 V N 0.427 120.374 119.914 0.055 0.000 2.343 188 V HA -0.233 3.884 4.120 -0.005 0.000 0.247 188 V C 2.710 178.828 176.094 0.040 0.000 1.051 188 V CA 1.984 64.317 62.300 0.055 0.000 1.036 188 V CB -1.117 30.725 31.823 0.033 0.000 0.654 188 V HN 0.549 nan 8.190 nan 0.000 0.451 189 A N -0.254 122.584 122.820 0.031 0.000 1.902 189 A HA -0.217 4.100 4.320 -0.005 0.000 0.217 189 A C 2.399 179.987 177.584 0.007 0.000 1.181 189 A CA 2.459 54.506 52.037 0.017 0.000 0.623 189 A CB -0.965 18.045 19.000 0.017 0.000 0.818 189 A HN 0.495 nan 8.150 nan 0.000 0.443 190 T N 0.151 114.721 114.554 0.027 0.000 2.788 190 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 190 T C 1.826 176.467 174.700 -0.098 0.000 1.044 190 T CA 1.288 63.391 62.100 0.004 0.000 1.139 190 T CB -0.370 68.543 68.868 0.074 0.000 0.867 190 T HN 0.397 nan 8.240 nan 0.000 0.454 191 L N 0.766 121.939 121.223 -0.084 0.000 2.079 191 L HA -0.160 4.177 4.340 -0.005 0.000 0.210 191 L C 2.450 179.210 176.870 -0.184 0.000 1.081 191 L CA 1.356 56.036 54.840 -0.265 0.000 0.752 191 L CB -0.589 41.433 42.059 -0.063 0.000 0.896 191 L HN 0.285 nan 8.230 nan 0.000 0.433 192 T N -1.112 113.389 114.554 -0.088 0.000 2.821 192 T HA -0.232 4.115 4.350 -0.005 0.000 0.267 192 T C 1.675 176.333 174.700 -0.070 0.000 1.046 192 T CA 1.494 63.555 62.100 -0.064 0.000 1.139 192 T CB -0.114 68.736 68.868 -0.030 0.000 0.871 192 T HN 0.421 nan 8.240 nan 0.000 0.454 193 E N 0.506 120.665 120.200 -0.068 0.000 2.150 193 E HA -0.040 4.307 4.350 -0.005 0.000 0.193 193 E C 2.040 178.594 176.600 -0.076 0.000 0.985 193 E CA 0.550 56.917 56.400 -0.055 0.000 0.814 193 E CB -0.131 29.548 29.700 -0.035 0.000 0.752 193 E HN 0.439 nan 8.360 nan 0.000 0.466 194 L N 0.091 121.232 121.223 -0.137 0.000 2.056 194 L HA -0.122 4.215 4.340 -0.005 0.000 0.207 194 L C 2.594 179.389 176.870 -0.124 0.000 1.078 194 L CA 0.965 55.709 54.840 -0.161 0.000 0.749 194 L CB -0.389 41.465 42.059 -0.341 0.000 0.901 194 L HN 0.177 nan 8.230 nan 0.000 0.433 195 A N -0.950 121.794 122.820 -0.127 0.000 1.933 195 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 195 A C 2.535 180.086 177.584 -0.055 0.000 1.175 195 A CA 2.027 54.012 52.037 -0.087 0.000 0.628 195 A CB -0.649 18.306 19.000 -0.075 0.000 0.814 195 A HN 0.375 nan 8.150 nan 0.000 0.444 196 S N -0.354 115.316 115.700 -0.050 0.000 2.356 196 S HA -0.128 4.339 4.470 -0.005 0.000 0.223 196 S C 1.896 176.479 174.600 -0.028 0.000 1.032 196 S CA 1.488 59.669 58.200 -0.033 0.000 1.005 196 S CB -0.497 62.686 63.200 -0.028 0.000 0.867 196 S HN 0.509 nan 8.310 nan 0.000 0.449 197 I N 1.300 121.851 120.570 -0.030 0.000 2.226 197 I HA -0.179 3.988 4.170 -0.005 0.000 0.245 197 I C 2.460 178.565 176.117 -0.020 0.000 1.100 197 I CA 0.962 62.250 61.300 -0.021 0.000 1.374 197 I CB -0.322 37.669 38.000 -0.015 0.000 1.057 197 I HN 0.352 nan 8.210 nan 0.000 0.413 198 M N 0.023 119.606 119.600 -0.027 0.000 2.117 198 M HA -0.142 4.335 4.480 -0.005 0.000 0.262 198 M C 2.434 178.722 176.300 -0.020 0.000 1.065 198 M CA 1.883 57.169 55.300 -0.023 0.000 1.114 198 M CB -1.711 30.869 32.600 -0.033 0.000 1.361 198 M HN 0.198 nan 8.290 nan 0.000 0.408 199 T N 0.645 115.186 114.554 -0.022 0.000 2.788 199 T HA -0.130 4.217 4.350 -0.005 0.000 0.268 199 T C 1.377 176.067 174.700 -0.015 0.000 1.044 199 T CA 1.457 63.546 62.100 -0.018 0.000 1.139 199 T CB -0.273 68.585 68.868 -0.018 0.000 0.867 199 T HN 0.268 nan 8.240 nan 0.000 0.454 200 D N 0.970 121.361 120.400 -0.015 0.000 2.117 200 D HA -0.060 4.577 4.640 -0.005 0.000 0.197 200 D C 2.349 178.642 176.300 -0.012 0.000 0.987 200 D CA 1.175 55.167 54.000 -0.012 0.000 0.829 200 D CB -0.611 40.182 40.800 -0.011 0.000 0.961 200 D HN 0.327 nan 8.370 nan 0.000 0.460 201 T N 0.349 114.896 114.554 -0.012 0.000 2.746 201 T HA -0.092 4.255 4.350 -0.005 0.000 0.267 201 T C 2.248 176.940 174.700 -0.013 0.000 1.039 201 T CA 0.838 62.932 62.100 -0.011 0.000 1.142 201 T CB -0.346 68.516 68.868 -0.010 0.000 0.866 201 T HN -0.018 nan 8.240 nan 0.000 0.444 202 V N 1.789 121.694 119.914 -0.015 0.000 2.343 202 V HA -0.161 3.956 4.120 -0.005 0.000 0.247 202 V C 2.918 179.000 176.094 -0.019 0.000 1.051 202 V CA 1.673 63.963 62.300 -0.018 0.000 1.036 202 V CB -1.261 30.552 31.823 -0.018 0.000 0.654 202 V HN 0.532 nan 8.190 nan 0.000 0.451 203 A N 0.038 122.848 122.820 -0.017 0.000 1.902 203 A HA -0.103 4.213 4.320 -0.005 0.000 0.217 203 A C 2.424 179.999 177.584 -0.016 0.000 1.181 203 A CA 2.091 54.118 52.037 -0.017 0.000 0.623 203 A CB -0.767 18.224 19.000 -0.014 0.000 0.818 203 A HN 0.569 nan 8.150 nan 0.000 0.443 204 A N -0.419 122.392 122.820 -0.014 0.000 1.902 204 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 204 A C 2.013 179.589 177.584 -0.014 0.000 1.181 204 A CA 1.754 53.783 52.037 -0.012 0.000 0.623 204 A CB -0.286 18.708 19.000 -0.010 0.000 0.818 204 A HN 0.324 nan 8.150 nan 0.000 0.443 205 K N -0.184 120.206 120.400 -0.016 0.000 2.217 205 K HA 0.029 4.346 4.320 -0.005 0.000 0.202 205 K C 1.972 178.559 176.600 -0.023 0.000 1.051 205 K CA 0.765 57.042 56.287 -0.018 0.000 0.952 205 K CB -0.301 32.188 32.500 -0.018 0.000 0.736 205 K HN 0.487 nan 8.250 nan 0.000 0.453 206 R N 0.314 120.799 120.500 -0.026 0.000 2.090 206 R HA 0.035 4.372 4.340 -0.005 0.000 0.228 206 R C 2.210 178.494 176.300 -0.026 0.000 1.110 206 R CA 1.085 57.166 56.100 -0.032 0.000 0.973 206 R CB -0.190 30.089 30.300 -0.035 0.000 0.869 206 R HN 0.132 nan 8.270 nan 0.000 0.440 207 A N 0.732 123.540 122.820 -0.021 0.000 1.930 207 A HA 0.112 4.429 4.320 -0.005 0.000 0.217 207 A C 1.020 178.594 177.584 -0.016 0.000 1.175 207 A CA 1.415 53.442 52.037 -0.017 0.000 0.627 207 A CB 0.152 19.144 19.000 -0.014 0.000 0.815 207 A HN 0.295 nan 8.150 nan 0.000 0.443 208 A N -0.141 122.670 122.820 -0.015 0.000 2.768 208 A HA 0.602 4.919 4.320 -0.005 0.000 0.299 208 A C -3.022 174.554 177.584 -0.015 0.000 1.171 208 A CA -1.220 50.808 52.037 -0.014 0.000 0.759 208 A CB 0.333 19.326 19.000 -0.011 0.000 1.267 208 A HN 0.113 nan 8.150 nan 0.000 0.421 209 P HA 0.383 nan 4.420 nan 0.000 0.267 209 P C 0.729 178.019 177.300 -0.015 0.000 1.200 209 P CA 0.631 63.720 63.100 -0.018 0.000 0.772 209 P CB 1.218 32.906 31.700 -0.021 0.000 0.855 210 G N 0.513 109.304 108.800 -0.016 0.000 2.975 210 G HA2 0.286 4.243 3.960 -0.005 0.000 0.291 210 G HA3 0.286 4.243 3.960 -0.005 0.000 0.291 210 G C -1.392 173.499 174.900 -0.016 0.000 1.334 210 G CA -0.281 44.811 45.100 -0.013 0.000 0.843 210 G HN 0.401 nan 8.290 nan 0.000 0.548 211 D N 1.266 121.658 120.400 -0.014 0.000 2.638 211 D HA 0.230 4.867 4.640 -0.005 0.000 0.245 211 D C -0.728 175.564 176.300 -0.014 0.000 1.176 211 D CA -0.216 53.773 54.000 -0.018 0.000 0.996 211 D CB -0.238 40.552 40.800 -0.016 0.000 1.012 211 D HN 0.471 nan 8.370 nan 0.000 0.515 212 D N 0.294 120.685 120.400 -0.015 0.000 2.610 212 D HA 0.008 4.645 4.640 -0.005 0.000 0.271 212 D C 1.029 177.320 176.300 -0.014 0.000 1.174 212 D CA -0.732 53.262 54.000 -0.010 0.000 0.949 212 D CB 1.181 41.977 40.800 -0.006 0.000 1.430 212 D HN 0.060 nan 8.370 nan 0.000 0.467 213 L N 0.578 121.795 121.223 -0.009 0.000 2.141 213 L HA -0.076 4.261 4.340 -0.005 0.000 0.209 213 L C 2.080 178.943 176.870 -0.011 0.000 1.094 213 L CA 2.132 56.966 54.840 -0.010 0.000 0.763 213 L CB -0.793 41.264 42.059 -0.004 0.000 0.908 213 L HN 0.581 nan 8.230 nan 0.000 0.437 214 T N -1.184 113.364 114.554 -0.010 0.000 2.737 214 T HA -0.122 4.225 4.350 -0.005 0.000 0.265 214 T C 1.979 176.668 174.700 -0.017 0.000 1.038 214 T CA 1.544 63.637 62.100 -0.012 0.000 1.144 214 T CB -0.251 68.610 68.868 -0.011 0.000 0.866 214 T HN 0.377 nan 8.240 nan 0.000 0.434 215 S N 1.414 117.103 115.700 -0.018 0.000 2.370 215 S HA -0.066 4.400 4.470 -0.005 0.000 0.226 215 S C 2.541 177.127 174.600 -0.025 0.000 1.033 215 S CA 1.021 59.208 58.200 -0.022 0.000 1.011 215 S CB -0.516 62.671 63.200 -0.021 0.000 0.852 215 S HN 0.590 nan 8.310 nan 0.000 0.457 216 A N 1.098 123.904 122.820 -0.023 0.000 1.930 216 A HA 0.054 4.371 4.320 -0.005 0.000 0.217 216 A C 2.084 179.656 177.584 -0.021 0.000 1.175 216 A CA 0.984 53.007 52.037 -0.024 0.000 0.627 216 A CB -0.588 18.396 19.000 -0.027 0.000 0.815 216 A HN 0.454 nan 8.150 nan 0.000 0.443 217 L N -0.712 120.500 121.223 -0.018 0.000 2.141 217 L HA -0.119 4.218 4.340 -0.005 0.000 0.209 217 L C 2.402 179.262 176.870 -0.016 0.000 1.094 217 L CA 0.900 55.732 54.840 -0.014 0.000 0.763 217 L CB -0.378 41.674 42.059 -0.011 0.000 0.908 217 L HN 0.380 nan 8.230 nan 0.000 0.437 218 I N -0.535 120.019 120.570 -0.026 0.000 2.202 218 I HA -0.300 3.867 4.170 -0.005 0.000 0.242 218 I C 2.332 178.419 176.117 -0.051 0.000 1.091 218 I CA 1.375 62.648 61.300 -0.045 0.000 1.368 218 I CB -0.163 37.808 38.000 -0.048 0.000 1.058 218 I HN 0.327 nan 8.210 nan 0.000 0.410 219 Q N 0.840 120.619 119.800 -0.035 0.000 2.435 219 Q HA 0.133 4.470 4.340 -0.005 0.000 0.207 219 Q C 0.900 176.896 176.000 -0.007 0.000 0.956 219 Q CA 0.123 55.910 55.803 -0.027 0.000 0.917 219 Q CB -0.084 28.639 28.738 -0.025 0.000 0.997 219 Q HN 0.481 nan 8.270 nan 0.000 0.497 220 A N 1.682 124.502 122.820 0.000 0.000 2.531 220 A HA 0.291 4.608 4.320 -0.005 0.000 0.236 220 A C 0.264 177.875 177.584 0.045 0.000 1.062 220 A CA 0.344 52.388 52.037 0.012 0.000 0.760 220 A CB 0.229 19.233 19.000 0.007 0.000 0.995 220 A HN 0.279 nan 8.150 nan 0.000 0.501 221 S N 0.857 116.578 115.700 0.036 0.000 2.552 221 S HA 0.624 5.090 4.470 -0.005 0.000 0.272 221 S C -1.422 173.188 174.600 0.016 0.000 1.150 221 S CA -0.873 57.358 58.200 0.053 0.000 0.849 221 S CB 1.755 64.997 63.200 0.070 0.000 1.113 221 S HN 0.607 nan 8.310 nan 0.000 0.458 222 E N 1.946 122.147 120.200 0.002 0.000 2.518 222 E HA 0.341 4.688 4.350 -0.005 0.000 0.240 222 E C -0.817 175.770 176.600 -0.022 0.000 0.996 222 E CA -0.460 55.931 56.400 -0.015 0.000 0.768 222 E CB 0.937 30.622 29.700 -0.026 0.000 1.329 222 E HN 0.729 nan 8.360 nan 0.000 0.408 223 N N 2.103 120.795 118.700 -0.013 0.000 2.705 223 N HA -0.274 4.463 4.740 -0.005 0.000 0.255 223 N C 0.878 176.375 175.510 -0.021 0.000 1.008 223 N CA 1.378 54.420 53.050 -0.014 0.000 0.742 223 N CB -0.911 37.566 38.487 -0.018 0.000 0.906 223 N HN 0.931 nan 8.380 nan 0.000 0.541 224 G N -0.963 107.831 108.800 -0.010 0.000 2.299 224 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.237 224 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.237 224 G C -0.127 174.714 174.900 -0.099 0.000 1.027 224 G CA 0.536 45.626 45.100 -0.016 0.000 0.619 224 G HN 0.685 nan 8.290 nan 0.000 0.513 225 D N 1.495 121.818 120.400 -0.129 0.000 2.339 225 D HA 0.551 5.187 4.640 -0.005 0.000 0.245 225 D C 0.523 176.715 176.300 -0.179 0.000 1.115 225 D CA 0.446 54.299 54.000 -0.245 0.000 0.917 225 D CB 0.458 41.176 40.800 -0.138 0.000 1.192 225 D HN 0.801 nan 8.370 nan 0.000 0.428 226 H N -0.114 118.949 119.070 -0.012 0.000 2.948 226 H HA 0.418 4.971 4.556 -0.005 0.000 0.315 226 H C -1.050 174.270 175.328 -0.013 0.000 1.360 226 H CA -1.021 55.019 56.048 -0.014 0.000 1.125 226 H CB -0.148 29.607 29.762 -0.012 0.000 1.844 226 H HN 0.238 nan 8.280 nan 0.000 0.529 227 L N 1.659 123.005 121.223 0.206 0.000 2.397 227 L HA 0.378 4.715 4.340 -0.005 0.000 0.271 227 L C 0.765 177.723 176.870 0.147 0.000 1.148 227 L CA -0.279 54.632 54.840 0.119 0.000 0.825 227 L CB 0.973 43.063 42.059 0.052 0.000 1.117 227 L HN 0.950 nan 8.230 nan 0.000 0.456 228 T N -2.750 111.865 114.554 0.102 0.000 2.847 228 T HA 0.136 4.483 4.350 -0.005 0.000 0.279 228 T C 0.716 175.437 174.700 0.034 0.000 0.984 228 T CA -0.847 61.301 62.100 0.081 0.000 0.988 228 T CB 1.254 70.161 68.868 0.065 0.000 1.040 228 T HN 0.485 nan 8.240 nan 0.000 0.528 229 D N 0.741 121.151 120.400 0.017 0.000 2.123 229 D HA -0.080 4.556 4.640 -0.005 0.000 0.196 229 D C 2.333 178.637 176.300 0.007 0.000 0.992 229 D CA 1.712 55.714 54.000 0.003 0.000 0.833 229 D CB -0.716 40.083 40.800 -0.003 0.000 0.954 229 D HN 0.741 nan 8.370 nan 0.000 0.455 230 A N 0.985 123.813 122.820 0.013 0.000 1.902 230 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 230 A C 2.059 179.652 177.584 0.015 0.000 1.181 230 A CA 1.458 53.503 52.037 0.013 0.000 0.623 230 A CB -0.484 18.527 19.000 0.018 0.000 0.818 230 A HN 0.227 nan 8.150 nan 0.000 0.443 231 E N -0.376 119.836 120.200 0.020 0.000 2.150 231 E HA -0.102 4.245 4.350 -0.005 0.000 0.193 231 E C 1.841 178.449 176.600 0.013 0.000 0.985 231 E CA 1.028 57.440 56.400 0.020 0.000 0.814 231 E CB -0.242 29.473 29.700 0.025 0.000 0.752 231 E HN 0.707 nan 8.360 nan 0.000 0.466 232 I N 0.576 121.152 120.570 0.010 0.000 2.202 232 I HA -0.224 3.943 4.170 -0.005 0.000 0.242 232 I C 2.319 178.436 176.117 -0.001 0.000 1.091 232 I CA 0.728 62.029 61.300 0.003 0.000 1.368 232 I CB -0.164 37.834 38.000 -0.003 0.000 1.058 232 I HN -0.017 nan 8.210 nan 0.000 0.410 233 V N 1.055 120.967 119.914 -0.003 0.000 2.343 233 V HA -0.263 3.854 4.120 -0.005 0.000 0.247 233 V C 2.642 178.732 176.094 -0.008 0.000 1.051 233 V CA 2.258 64.553 62.300 -0.009 0.000 1.036 233 V CB -0.816 31.000 31.823 -0.012 0.000 0.654 233 V HN 0.585 nan 8.190 nan 0.000 0.451 234 S N -0.768 114.933 115.700 0.002 0.000 2.402 234 S HA -0.202 4.265 4.470 -0.005 0.000 0.229 234 S C 1.894 176.501 174.600 0.012 0.000 1.021 234 S CA 1.785 59.990 58.200 0.008 0.000 0.974 234 S CB -0.687 62.524 63.200 0.019 0.000 0.800 234 S HN 0.570 nan 8.310 nan 0.000 0.484 235 T N 2.959 117.520 114.554 0.011 0.000 2.812 235 T HA 0.178 4.525 4.350 -0.005 0.000 0.264 235 T C 1.719 176.427 174.700 0.013 0.000 1.042 235 T CA 1.244 63.352 62.100 0.014 0.000 1.140 235 T CB -0.470 68.402 68.868 0.008 0.000 0.870 235 T HN 0.302 nan 8.240 nan 0.000 0.445 236 L N 0.885 122.111 121.223 0.005 0.000 2.046 236 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 236 L C 2.993 179.863 176.870 -0.001 0.000 1.077 236 L CA 1.338 56.180 54.840 0.004 0.000 0.747 236 L CB -0.629 41.428 42.059 -0.004 0.000 0.896 236 L HN 0.294 nan 8.230 nan 0.000 0.432 237 Q N -0.385 119.403 119.800 -0.019 0.000 2.084 237 Q HA -0.239 4.098 4.340 -0.005 0.000 0.202 237 Q C 2.284 178.282 176.000 -0.004 0.000 0.978 237 Q CA 1.362 57.138 55.803 -0.045 0.000 0.844 237 Q CB -0.275 28.427 28.738 -0.059 0.000 0.898 237 Q HN 0.349 nan 8.270 nan 0.000 0.426 238 L N 0.473 121.709 121.223 0.023 0.000 2.083 238 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 238 L C 2.121 179.031 176.870 0.067 0.000 1.083 238 L CA 1.585 56.456 54.840 0.051 0.000 0.752 238 L CB -0.337 41.754 42.059 0.053 0.000 0.899 238 L HN 0.197 nan 8.230 nan 0.000 0.433 239 M N -2.155 117.479 119.600 0.056 0.000 2.213 239 M HA -0.178 4.298 4.480 -0.005 0.000 0.263 239 M C 2.027 178.386 176.300 0.098 0.000 1.062 239 M CA 1.293 56.634 55.300 0.068 0.000 1.105 239 M CB -0.354 32.277 32.600 0.052 0.000 1.385 239 M HN 0.142 nan 8.290 nan 0.000 0.417 240 V N 0.180 120.149 119.914 0.092 0.000 2.323 240 V HA -0.161 3.955 4.120 -0.005 0.000 0.244 240 V C 2.621 178.860 176.094 0.241 0.000 1.041 240 V CA 1.892 64.271 62.300 0.131 0.000 1.025 240 V CB -1.068 30.752 31.823 -0.004 0.000 0.656 240 V HN 0.487 nan 8.190 nan 0.000 0.451 241 A N -0.206 122.738 122.820 0.207 0.000 1.972 241 A HA -0.023 4.294 4.320 -0.005 0.000 0.219 241 A C 2.236 179.949 177.584 0.215 0.000 1.169 241 A CA 2.082 54.289 52.037 0.284 0.000 0.635 241 A CB -0.480 18.638 19.000 0.196 0.000 0.810 241 A HN 0.573 nan 8.150 nan 0.000 0.446 242 A N -1.698 121.209 122.820 0.146 0.000 2.115 242 A HA 0.432 4.749 4.320 -0.005 0.000 0.211 242 A C 1.965 179.604 177.584 0.092 0.000 1.169 242 A CA 1.149 53.249 52.037 0.106 0.000 0.787 242 A CB -0.306 18.747 19.000 0.089 0.000 0.858 242 A HN 0.711 nan 8.150 nan 0.000 0.474 243 G N -2.559 106.304 108.800 0.106 0.000 3.192 243 G HA2 0.119 4.076 3.960 -0.005 0.000 0.239 243 G HA3 0.119 4.076 3.960 -0.005 0.000 0.239 243 G C 1.143 176.087 174.900 0.073 0.000 1.084 243 G CA 0.555 45.707 45.100 0.086 0.000 0.784 243 G HN 0.596 nan 8.290 nan 0.000 0.540 244 H N 0.926 119.963 119.070 -0.056 0.000 2.266 244 H HA 0.084 4.636 4.556 -0.006 0.000 0.308 244 H C 2.108 177.273 175.328 -0.272 0.000 1.057 244 H CA 1.249 57.187 56.048 -0.183 0.000 1.330 244 H CB 0.313 29.880 29.762 -0.325 0.000 1.400 244 H HN 0.337 nan 8.280 nan 0.000 0.503 245 E N -0.022 119.909 120.200 -0.447 0.000 2.204 245 E HA -0.125 4.222 4.350 -0.005 0.000 0.195 245 E C 2.205 178.676 176.600 -0.215 0.000 0.990 245 E CA 1.499 57.660 56.400 -0.397 0.000 0.821 245 E CB 0.047 29.586 29.700 -0.268 0.000 0.750 245 E HN 0.640 nan 8.360 nan 0.000 0.477 246 T N -0.847 113.629 114.554 -0.130 0.000 2.737 246 T HA -0.132 4.215 4.350 -0.005 0.000 0.265 246 T C 2.157 176.811 174.700 -0.077 0.000 1.038 246 T CA 1.618 63.672 62.100 -0.076 0.000 1.144 246 T CB -0.740 68.114 68.868 -0.022 0.000 0.866 246 T HN -0.029 nan 8.240 nan 0.000 0.434 247 T N 2.294 116.800 114.554 -0.080 0.000 2.746 247 T HA 0.067 4.414 4.350 -0.005 0.000 0.267 247 T C 1.970 176.604 174.700 -0.111 0.000 1.039 247 T CA 1.305 63.366 62.100 -0.064 0.000 1.142 247 T CB -0.535 68.300 68.868 -0.055 0.000 0.866 247 T HN 0.373 nan 8.240 nan 0.000 0.444 248 I N 1.109 121.555 120.570 -0.206 0.000 2.127 248 I HA -0.193 3.974 4.170 -0.005 0.000 0.241 248 I C 2.687 178.747 176.117 -0.094 0.000 1.075 248 I CA 1.111 62.294 61.300 -0.194 0.000 1.334 248 I CB -0.393 37.433 38.000 -0.290 0.000 1.040 248 I HN 0.172 nan 8.210 nan 0.000 0.405 249 S N 0.662 116.308 115.700 -0.089 0.000 2.399 249 S HA -0.149 4.318 4.470 -0.005 0.000 0.231 249 S C 1.851 176.436 174.600 -0.024 0.000 1.022 249 S CA 1.049 59.222 58.200 -0.046 0.000 0.983 249 S CB -0.348 62.821 63.200 -0.052 0.000 0.803 249 S HN 0.311 nan 8.310 nan 0.000 0.480 250 L N 1.918 123.124 121.223 -0.028 0.000 2.017 250 L HA 0.015 4.352 4.340 -0.005 0.000 0.208 250 L C 1.852 178.745 176.870 0.039 0.000 1.073 250 L CA 1.633 56.472 54.840 -0.001 0.000 0.745 250 L CB -0.559 41.505 42.059 0.009 0.000 0.894 250 L HN 0.268 nan 8.230 nan 0.000 0.432 251 I N -1.651 118.940 120.570 0.036 0.000 2.179 251 I HA -0.265 3.902 4.170 -0.005 0.000 0.242 251 I C 2.364 178.543 176.117 0.103 0.000 1.088 251 I CA 1.212 62.562 61.300 0.083 0.000 1.357 251 I CB -0.416 37.614 38.000 0.050 0.000 1.051 251 I HN 0.081 nan 8.210 nan 0.000 0.409 252 V N 1.390 121.343 119.914 0.064 0.000 2.255 252 V HA -0.301 3.816 4.120 -0.005 0.000 0.247 252 V C 2.144 178.276 176.094 0.062 0.000 1.051 252 V CA 2.170 64.510 62.300 0.066 0.000 1.018 252 V CB -0.859 30.986 31.823 0.036 0.000 0.641 252 V HN 0.452 nan 8.190 nan 0.000 0.445 253 N N 0.420 119.145 118.700 0.042 0.000 2.223 253 N HA -0.105 4.632 4.740 -0.005 0.000 0.185 253 N C 1.780 177.305 175.510 0.026 0.000 1.016 253 N CA 1.533 54.603 53.050 0.033 0.000 0.863 253 N CB -0.559 37.941 38.487 0.023 0.000 0.983 253 N HN 0.514 nan 8.380 nan 0.000 0.429 254 A N 0.491 123.350 122.820 0.066 0.000 1.898 254 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 254 A C 2.442 180.081 177.584 0.091 0.000 1.181 254 A CA 1.217 53.305 52.037 0.084 0.000 0.620 254 A CB -0.755 18.348 19.000 0.172 0.000 0.819 254 A HN 0.101 nan 8.150 nan 0.000 0.442 255 V N -0.375 119.635 119.914 0.161 0.000 2.407 255 V HA -0.213 3.904 4.120 -0.005 0.000 0.248 255 V C 2.571 178.738 176.094 0.122 0.000 1.055 255 V CA 1.902 64.334 62.300 0.221 0.000 1.049 255 V CB -0.611 31.334 31.823 0.204 0.000 0.662 255 V HN 0.373 nan 8.190 nan 0.000 0.455 256 V N 0.628 120.577 119.914 0.059 0.000 2.295 256 V HA -0.227 3.890 4.120 -0.005 0.000 0.246 256 V C 2.336 178.415 176.094 -0.026 0.000 1.049 256 V CA 2.083 64.402 62.300 0.032 0.000 1.024 256 V CB -0.813 31.031 31.823 0.034 0.000 0.648 256 V HN 0.574 nan 8.190 nan 0.000 0.447 257 N N 0.283 118.882 118.700 -0.168 0.000 2.120 257 N HA -0.102 4.635 4.740 -0.005 0.000 0.188 257 N C 1.800 177.087 175.510 -0.372 0.000 1.024 257 N CA 1.369 54.106 53.050 -0.522 0.000 0.852 257 N CB -0.415 37.294 38.487 -1.298 0.000 1.003 257 N HN 0.389 nan 8.380 nan 0.000 0.424 258 L N 0.479 121.583 121.223 -0.198 0.000 2.093 258 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 258 L C 2.172 179.070 176.870 0.047 0.000 1.085 258 L CA 0.767 55.574 54.840 -0.055 0.000 0.755 258 L CB -0.361 41.666 42.059 -0.053 0.000 0.904 258 L HN 0.079 nan 8.230 nan 0.000 0.435 259 S N -0.581 115.167 115.700 0.081 0.000 2.399 259 S HA -0.146 4.321 4.470 -0.005 0.000 0.231 259 S C 1.882 176.509 174.600 0.045 0.000 1.022 259 S CA 1.834 60.090 58.200 0.093 0.000 0.983 259 S CB -0.308 62.948 63.200 0.094 0.000 0.803 259 S HN 0.626 nan 8.310 nan 0.000 0.480 260 T N -1.466 113.107 114.554 0.031 0.000 3.107 260 T HA 0.137 4.484 4.350 -0.005 0.000 0.249 260 T C -0.046 174.458 174.700 -0.327 0.000 1.096 260 T CA 0.176 62.225 62.100 -0.086 0.000 1.012 260 T CB -0.200 68.629 68.868 -0.066 0.000 0.977 260 T HN 0.353 nan 8.240 nan 0.000 0.527 261 H N 0.722 119.765 119.070 -0.045 0.000 2.380 261 H HA 0.371 4.923 4.556 -0.005 0.000 0.231 261 H C -2.234 173.095 175.328 0.002 0.000 1.415 261 H CA -1.953 54.092 56.048 -0.005 0.000 1.433 261 H CB 1.085 30.877 29.762 0.050 0.000 1.544 261 H HN 0.082 nan 8.280 nan 0.000 0.503 262 P HA -0.243 nan 4.420 nan 0.000 0.217 262 P C 1.225 178.546 177.300 0.035 0.000 1.158 262 P CA 1.601 64.726 63.100 0.041 0.000 0.887 262 P CB 0.512 32.227 31.700 0.025 0.000 0.792 263 E N -0.754 119.466 120.200 0.034 0.000 2.110 263 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 263 E C 2.166 178.767 176.600 0.003 0.000 0.988 263 E CA 0.991 57.401 56.400 0.017 0.000 0.804 263 E CB -0.324 29.385 29.700 0.015 0.000 0.745 263 E HN 0.459 nan 8.360 nan 0.000 0.458 264 Q N 0.085 119.905 119.800 0.034 0.000 2.137 264 Q HA -0.080 4.257 4.340 -0.005 0.000 0.198 264 Q C 2.224 178.185 176.000 -0.065 0.000 0.960 264 Q CA 0.619 56.422 55.803 -0.000 0.000 0.847 264 Q CB -0.053 28.735 28.738 0.084 0.000 0.915 264 Q HN 0.121 nan 8.270 nan 0.000 0.448 265 R N 0.804 121.276 120.500 -0.047 0.000 2.081 265 R HA -0.142 4.195 4.340 -0.005 0.000 0.235 265 R C 2.168 178.377 176.300 -0.151 0.000 1.131 265 R CA 1.298 57.314 56.100 -0.139 0.000 0.960 265 R CB -0.261 30.000 30.300 -0.066 0.000 0.856 265 R HN 0.219 nan 8.270 nan 0.000 0.436 266 A N 1.345 124.123 122.820 -0.070 0.000 1.908 266 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 266 A C 2.241 179.771 177.584 -0.089 0.000 1.181 266 A CA 1.424 53.430 52.037 -0.053 0.000 0.627 266 A CB -0.640 18.350 19.000 -0.015 0.000 0.818 266 A HN 0.372 nan 8.150 nan 0.000 0.445 267 L N -0.513 120.646 121.223 -0.105 0.000 2.042 267 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 267 L C 2.527 179.282 176.870 -0.191 0.000 1.076 267 L CA 1.353 56.119 54.840 -0.123 0.000 0.749 267 L CB -0.612 41.375 42.059 -0.119 0.000 0.893 267 L HN 0.283 nan 8.230 nan 0.000 0.432 268 V N -0.162 119.569 119.914 -0.304 0.000 2.379 268 V HA -0.243 3.874 4.120 -0.005 0.000 0.245 268 V C 2.336 178.198 176.094 -0.388 0.000 1.044 268 V CA 1.380 63.368 62.300 -0.520 0.000 1.036 268 V CB -0.372 30.880 31.823 -0.951 0.000 0.664 268 V HN 0.347 nan 8.190 nan 0.000 0.453 269 L N 1.083 122.159 121.223 -0.244 0.000 2.191 269 L HA -0.125 4.212 4.340 -0.005 0.000 0.212 269 L C 2.506 179.368 176.870 -0.013 0.000 1.103 269 L CA 1.735 56.546 54.840 -0.049 0.000 0.769 269 L CB -0.613 41.442 42.059 -0.006 0.000 0.908 269 L HN 0.562 nan 8.230 nan 0.000 0.438 270 S N -1.083 114.587 115.700 -0.050 0.000 2.528 270 S HA 0.131 4.598 4.470 -0.005 0.000 0.219 270 S C 1.585 176.170 174.600 -0.024 0.000 0.985 270 S CA 0.431 58.616 58.200 -0.025 0.000 0.914 270 S CB 0.481 63.663 63.200 -0.030 0.000 0.776 270 S HN 0.529 nan 8.310 nan 0.000 0.526 271 G N 1.140 109.910 108.800 -0.050 0.000 2.176 271 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.253 271 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.253 271 G C 0.513 175.380 174.900 -0.055 0.000 0.979 271 G CA 0.399 45.478 45.100 -0.035 0.000 0.641 271 G HN 0.542 nan 8.290 nan 0.000 0.530 272 E N 0.091 120.247 120.200 -0.074 0.000 2.274 272 E HA 0.402 4.749 4.350 -0.005 0.000 0.194 272 E C 1.266 177.812 176.600 -0.091 0.000 0.996 272 E CA 0.910 57.269 56.400 -0.069 0.000 0.840 272 E CB -0.010 29.652 29.700 -0.063 0.000 0.772 272 E HN 0.914 nan 8.360 nan 0.000 0.491 273 A N 0.831 123.568 122.820 -0.139 0.000 2.401 273 A HA 0.403 4.720 4.320 -0.005 0.000 0.310 273 A C -0.790 176.670 177.584 -0.207 0.000 1.075 273 A CA -0.827 51.112 52.037 -0.164 0.000 0.746 273 A CB 1.296 20.176 19.000 -0.199 0.000 1.277 273 A HN -0.005 nan 8.150 nan 0.000 0.425 274 E N 0.642 120.756 120.200 -0.143 0.000 2.349 274 E HA 0.119 4.466 4.350 -0.005 0.000 0.265 274 E C -0.030 176.491 176.600 -0.132 0.000 1.064 274 E CA -0.227 56.120 56.400 -0.088 0.000 0.886 274 E CB 0.595 30.297 29.700 0.003 0.000 1.036 274 E HN 0.796 nan 8.360 nan 0.000 0.413 275 W N 1.048 122.351 121.300 0.004 0.000 2.425 275 W HA -0.160 4.500 4.660 -0.001 0.000 0.277 275 W C 2.357 178.895 176.519 0.031 0.000 1.231 275 W CA 1.336 58.689 57.345 0.014 0.000 1.248 275 W CB -0.092 29.382 29.460 0.024 0.000 1.117 275 W HN 0.545 nan 8.180 nan 0.000 0.568 276 S N -0.119 115.712 115.700 0.219 0.000 2.399 276 S HA -0.140 4.327 4.470 -0.005 0.000 0.231 276 S C 1.928 176.592 174.600 0.107 0.000 1.022 276 S CA 1.119 59.415 58.200 0.160 0.000 0.983 276 S CB -0.811 62.462 63.200 0.121 0.000 0.803 276 S HN 0.143 nan 8.310 nan 0.000 0.480 277 A N 1.411 124.256 122.820 0.042 0.000 1.969 277 A HA 0.134 4.450 4.320 -0.005 0.000 0.218 277 A C 2.362 179.938 177.584 -0.013 0.000 1.169 277 A CA 1.362 53.388 52.037 -0.018 0.000 0.635 277 A CB -0.957 17.993 19.000 -0.084 0.000 0.810 277 A HN 0.437 nan 8.150 nan 0.000 0.445 278 V N -0.377 119.556 119.914 0.031 0.000 2.295 278 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 278 V C 2.583 178.788 176.094 0.184 0.000 1.049 278 V CA 2.020 64.394 62.300 0.123 0.000 1.024 278 V CB -0.770 31.140 31.823 0.145 0.000 0.648 278 V HN 0.374 nan 8.190 nan 0.000 0.447 279 V N -0.123 119.900 119.914 0.181 0.000 2.261 279 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 279 V C 2.612 178.776 176.094 0.117 0.000 1.047 279 V CA 1.931 64.331 62.300 0.166 0.000 1.015 279 V CB -0.670 31.265 31.823 0.186 0.000 0.642 279 V HN 0.542 nan 8.190 nan 0.000 0.446 280 E N -0.023 120.251 120.200 0.123 0.000 2.106 280 E HA -0.230 4.117 4.350 -0.005 0.000 0.192 280 E C 2.190 178.800 176.600 0.017 0.000 0.984 280 E CA 1.359 57.841 56.400 0.137 0.000 0.806 280 E CB -0.258 29.557 29.700 0.193 0.000 0.750 280 E HN 0.674 nan 8.360 nan 0.000 0.458 281 E N 0.529 120.715 120.200 -0.024 0.000 2.152 281 E HA -0.078 4.268 4.350 -0.005 0.000 0.192 281 E C 1.854 178.504 176.600 0.082 0.000 0.983 281 E CA 1.309 57.632 56.400 -0.128 0.000 0.818 281 E CB -0.207 29.199 29.700 -0.491 0.000 0.758 281 E HN 0.071 nan 8.360 nan 0.000 0.467 282 T N 0.596 115.279 114.554 0.215 0.000 2.821 282 T HA -0.046 4.301 4.350 -0.005 0.000 0.267 282 T C 1.734 176.459 174.700 0.041 0.000 1.046 282 T CA 1.091 63.344 62.100 0.256 0.000 1.139 282 T CB -0.177 68.805 68.868 0.189 0.000 0.871 282 T HN 0.129 nan 8.240 nan 0.000 0.454 283 L N 0.402 121.541 121.223 -0.139 0.000 2.093 283 L HA -0.036 4.301 4.340 -0.005 0.000 0.208 283 L C 2.856 179.469 176.870 -0.428 0.000 1.085 283 L CA 1.243 55.843 54.840 -0.400 0.000 0.755 283 L CB -0.390 41.236 42.059 -0.722 0.000 0.904 283 L HN 0.144 nan 8.230 nan 0.000 0.435 284 R N -0.303 119.987 120.500 -0.351 0.000 2.057 284 R HA -0.181 4.156 4.340 -0.005 0.000 0.229 284 R C 2.416 178.709 176.300 -0.013 0.000 1.136 284 R CA 1.592 57.585 56.100 -0.178 0.000 0.952 284 R CB -0.357 29.857 30.300 -0.142 0.000 0.848 284 R HN 0.192 nan 8.270 nan 0.000 0.430 285 F N 1.114 121.014 119.950 -0.083 0.000 2.186 285 F HA -0.034 4.490 4.527 -0.006 0.000 0.299 285 F C 0.676 176.481 175.800 0.009 0.000 1.090 285 F CA 1.423 59.424 58.000 0.002 0.000 1.307 285 F CB 0.241 39.316 39.000 0.125 0.000 1.019 285 F HN 0.035 nan 8.300 nan 0.000 0.489 286 S N -0.480 115.217 115.700 -0.005 0.000 2.407 286 S HA 0.172 4.638 4.470 -0.005 0.000 0.166 286 S C -0.016 174.529 174.600 -0.091 0.000 1.445 286 S CA -0.453 57.678 58.200 -0.115 0.000 1.260 286 S CB -0.492 62.700 63.200 -0.014 0.000 1.401 286 S HN 0.169 nan 8.310 nan 0.000 0.379 287 T N 2.596 117.072 114.554 -0.130 0.000 2.946 287 T HA 0.224 4.571 4.350 -0.005 0.000 0.311 287 T C -1.629 172.993 174.700 -0.129 0.000 1.063 287 T CA -0.641 61.361 62.100 -0.164 0.000 1.139 287 T CB 0.342 69.099 68.868 -0.186 0.000 0.994 287 T HN 0.166 nan 8.240 nan 0.000 0.547 288 P HA 0.097 nan 4.420 nan 0.000 0.226 288 P C 0.029 177.279 177.300 -0.083 0.000 1.153 288 P CA 0.703 63.748 63.100 -0.093 0.000 0.777 288 P CB 0.295 31.940 31.700 -0.092 0.000 0.794 289 T N -0.698 113.791 114.554 -0.109 0.000 3.042 289 T HA 0.208 4.555 4.350 -0.005 0.000 0.356 289 T C 1.075 175.745 174.700 -0.051 0.000 1.233 289 T CA -0.108 61.946 62.100 -0.076 0.000 1.038 289 T CB 0.559 69.356 68.868 -0.118 0.000 1.089 289 T HN -0.129 nan 8.240 nan 0.000 0.531 290 S N 2.218 117.876 115.700 -0.070 0.000 2.368 290 S HA -0.012 4.455 4.470 -0.005 0.000 0.224 290 S C 0.725 175.091 174.600 -0.390 0.000 1.029 290 S CA 0.904 58.976 58.200 -0.213 0.000 0.988 290 S CB -0.018 63.058 63.200 -0.206 0.000 0.838 290 S HN 0.683 nan 8.310 nan 0.000 0.462 291 H N -1.218 117.904 119.070 0.087 0.000 2.895 291 H HA 0.557 5.110 4.556 -0.005 0.000 0.373 291 H C -1.349 174.037 175.328 0.097 0.000 1.174 291 H CA -0.542 55.555 56.048 0.082 0.000 1.144 291 H CB 1.709 31.484 29.762 0.021 0.000 1.793 291 H HN -0.075 nan 8.280 nan 0.000 0.551 292 V N 3.533 123.582 119.914 0.225 0.000 2.483 292 V HA 0.183 4.300 4.120 -0.005 0.000 0.297 292 V C -0.542 175.566 176.094 0.022 0.000 1.027 292 V CA -0.625 61.761 62.300 0.143 0.000 0.855 292 V CB 1.867 33.838 31.823 0.246 0.000 0.995 292 V HN 0.367 nan 8.190 nan 0.000 0.424 293 L N 5.826 127.033 121.223 -0.027 0.000 2.307 293 L HA 0.694 5.031 4.340 -0.005 0.000 0.282 293 L C -0.331 176.447 176.870 -0.154 0.000 1.051 293 L CA 0.136 54.908 54.840 -0.113 0.000 0.804 293 L CB 1.446 43.454 42.059 -0.085 0.000 1.197 293 L HN 0.632 nan 8.230 nan 0.000 0.431 294 I N 1.836 122.238 120.570 -0.280 0.000 2.882 294 I HA 0.469 4.636 4.170 -0.005 0.000 0.298 294 I C -1.403 174.263 176.117 -0.752 0.000 1.462 294 I CA -0.577 60.438 61.300 -0.476 0.000 1.000 294 I CB 1.736 39.422 38.000 -0.524 0.000 1.340 294 I HN 0.567 nan 8.210 nan 0.000 0.462 295 R N 4.475 124.443 120.500 -0.886 0.000 2.854 295 R HA 0.723 5.060 4.340 -0.005 0.000 0.271 295 R C -1.907 173.733 176.300 -1.100 0.000 0.994 295 R CA -0.592 54.990 56.100 -0.863 0.000 0.945 295 R CB 2.261 32.316 30.300 -0.408 0.000 1.194 295 R HN 0.378 nan 8.270 nan 0.000 0.476 296 F N -0.059 119.808 119.950 -0.139 0.000 2.565 296 F HA 0.542 5.066 4.527 -0.005 0.000 0.313 296 F C 0.014 175.792 175.800 -0.036 0.000 1.091 296 F CA -1.211 56.729 58.000 -0.100 0.000 0.915 296 F CB 1.986 40.939 39.000 -0.078 0.000 1.208 296 F HN 0.481 nan 8.300 nan 0.000 0.453 297 A N 1.230 124.150 122.820 0.167 0.000 2.350 297 A HA 0.596 4.913 4.320 -0.005 0.000 0.293 297 A C 0.923 178.572 177.584 0.109 0.000 1.231 297 A CA 0.137 52.230 52.037 0.095 0.000 0.883 297 A CB 0.239 19.273 19.000 0.057 0.000 1.133 297 A HN 1.040 nan 8.150 nan 0.000 0.533 298 A N 2.879 125.750 122.820 0.084 0.000 2.015 298 A HA 0.131 4.448 4.320 -0.005 0.000 0.219 298 A C 0.780 178.398 177.584 0.057 0.000 1.163 298 A CA 1.267 53.349 52.037 0.075 0.000 0.646 298 A CB -0.059 18.977 19.000 0.060 0.000 0.806 298 A HN 0.813 nan 8.150 nan 0.000 0.448 299 E N -0.784 119.442 120.200 0.043 0.000 2.429 299 E HA 0.364 4.711 4.350 -0.005 0.000 0.276 299 E C -1.752 174.858 176.600 0.017 0.000 0.953 299 E CA -1.101 55.316 56.400 0.029 0.000 0.787 299 E CB 0.946 30.657 29.700 0.018 0.000 1.307 299 E HN 0.138 nan 8.360 nan 0.000 0.458 300 D N 0.689 121.095 120.400 0.009 0.000 2.488 300 D HA 0.174 4.811 4.640 -0.005 0.000 0.238 300 D C -0.943 175.336 176.300 -0.035 0.000 1.138 300 D CA 0.502 54.495 54.000 -0.012 0.000 0.873 300 D CB 0.673 41.466 40.800 -0.011 0.000 1.183 300 D HN -0.053 nan 8.370 nan 0.000 0.458 301 V N 4.445 124.318 119.914 -0.069 0.000 2.483 301 V HA 0.357 4.474 4.120 -0.005 0.000 0.297 301 V C -2.297 173.725 176.094 -0.120 0.000 1.027 301 V CA -1.782 60.469 62.300 -0.082 0.000 0.855 301 V CB 2.038 33.813 31.823 -0.081 0.000 0.995 301 V HN 0.436 nan 8.190 nan 0.000 0.424 302 P HA 0.335 nan 4.420 nan 0.000 0.276 302 P C -0.941 176.289 177.300 -0.116 0.000 1.230 302 P CA -0.126 62.911 63.100 -0.105 0.000 0.776 302 P CB 0.948 32.606 31.700 -0.069 0.000 0.888 303 V N 3.625 123.452 119.914 -0.144 0.000 2.439 303 V HA 0.525 4.642 4.120 -0.005 0.000 0.277 303 V C 0.828 176.851 176.094 -0.118 0.000 1.008 303 V CA 0.265 62.482 62.300 -0.139 0.000 0.846 303 V CB 0.471 32.176 31.823 -0.196 0.000 1.031 303 V HN 0.961 nan 8.190 nan 0.000 0.441 304 G N 4.072 112.828 108.800 -0.075 0.000 2.556 304 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.283 304 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.283 304 G C 0.614 175.481 174.900 -0.054 0.000 1.177 304 G CA 1.063 46.132 45.100 -0.052 0.000 0.978 304 G HN 0.948 nan 8.290 nan 0.000 0.554 305 D N 0.344 120.715 120.400 -0.049 0.000 2.349 305 D HA 0.617 5.254 4.640 -0.005 0.000 0.215 305 D C 1.599 177.862 176.300 -0.061 0.000 1.016 305 D CA 2.258 56.233 54.000 -0.041 0.000 0.870 305 D CB -0.268 40.520 40.800 -0.021 0.000 0.917 305 D HN 1.211 nan 8.370 nan 0.000 0.524 306 R N -0.943 119.495 120.500 -0.103 0.000 2.843 306 R HA 0.895 5.232 4.340 -0.005 0.000 0.232 306 R C -0.623 175.547 176.300 -0.215 0.000 1.305 306 R CA -0.173 55.832 56.100 -0.158 0.000 1.096 306 R CB 1.041 31.211 30.300 -0.216 0.000 1.455 306 R HN 0.469 nan 8.270 nan 0.000 0.520 307 V N 0.588 120.319 119.914 -0.305 0.000 2.851 307 V HA 0.416 4.533 4.120 -0.005 0.000 0.307 307 V C -0.709 175.106 176.094 -0.464 0.000 1.129 307 V CA -0.651 61.469 62.300 -0.299 0.000 0.932 307 V CB 2.056 33.785 31.823 -0.156 0.000 1.024 307 V HN 0.748 nan 8.190 nan 0.000 0.426 308 I N 6.012 126.312 120.570 -0.450 0.000 2.291 308 I HA 0.293 4.460 4.170 -0.005 0.000 0.292 308 I C -2.291 173.738 176.117 -0.147 0.000 1.064 308 I CA -1.646 59.362 61.300 -0.485 0.000 1.269 308 I CB 1.368 39.135 38.000 -0.388 0.000 1.418 308 I HN 0.378 nan 8.210 nan 0.000 0.485 309 P HA 0.029 nan 4.420 nan 0.000 0.269 309 P C -0.316 177.042 177.300 0.098 0.000 1.215 309 P CA -0.244 62.900 63.100 0.072 0.000 0.780 309 P CB 0.605 32.395 31.700 0.152 0.000 0.898 310 A N 2.484 125.352 122.820 0.080 0.000 2.511 310 A HA 0.429 4.746 4.320 -0.005 0.000 0.242 310 A C 1.523 179.188 177.584 0.136 0.000 1.069 310 A CA 0.809 52.901 52.037 0.092 0.000 0.763 310 A CB -1.368 17.673 19.000 0.068 0.000 1.001 310 A HN 0.865 nan 8.150 nan 0.000 0.498 311 G N 1.871 110.773 108.800 0.170 0.000 2.195 311 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.246 311 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.246 311 G C -0.012 175.089 174.900 0.335 0.000 0.984 311 G CA 0.477 45.709 45.100 0.221 0.000 0.633 311 G HN 0.848 nan 8.290 nan 0.000 0.525 312 D N 0.622 121.214 120.400 0.319 0.000 2.348 312 D HA 0.727 5.364 4.640 -0.005 0.000 0.249 312 D C 0.655 177.156 176.300 0.336 0.000 1.110 312 D CA 0.797 55.032 54.000 0.392 0.000 0.967 312 D CB 1.296 42.387 40.800 0.485 0.000 1.139 312 D HN 0.675 nan 8.370 nan 0.000 0.466 313 A N 0.709 123.669 122.820 0.234 0.000 2.306 313 A HA 0.695 5.012 4.320 -0.005 0.000 0.330 313 A C -1.274 176.306 177.584 -0.007 0.000 1.146 313 A CA -0.442 51.560 52.037 -0.059 0.000 0.827 313 A CB 0.778 19.505 19.000 -0.454 0.000 1.178 313 A HN 0.431 nan 8.150 nan 0.000 0.490 314 L N 2.236 123.335 121.223 -0.206 0.000 2.436 314 L HA 0.739 5.076 4.340 -0.005 0.000 0.268 314 L C -0.818 175.933 176.870 -0.199 0.000 0.974 314 L CA -0.385 54.390 54.840 -0.108 0.000 0.826 314 L CB 1.693 43.696 42.059 -0.094 0.000 1.291 314 L HN 0.739 nan 8.230 nan 0.000 0.406 315 I N 2.371 122.874 120.570 -0.111 0.000 2.693 315 I HA 0.751 4.918 4.170 -0.005 0.000 0.303 315 I C -1.122 174.948 176.117 -0.079 0.000 1.025 315 I CA -1.072 60.166 61.300 -0.104 0.000 1.086 315 I CB 2.158 40.121 38.000 -0.062 0.000 1.268 315 I HN 0.290 nan 8.210 nan 0.000 0.440 316 V N 3.928 123.777 119.914 -0.108 0.000 2.350 316 V HA 0.230 4.347 4.120 -0.005 0.000 0.276 316 V C 0.412 176.365 176.094 -0.236 0.000 1.028 316 V CA -0.282 61.854 62.300 -0.274 0.000 0.860 316 V CB 1.100 32.607 31.823 -0.526 0.000 0.990 316 V HN 0.839 nan 8.190 nan 0.000 0.453 317 S N 4.824 120.435 115.700 -0.148 0.000 4.087 317 S HA 0.227 4.694 4.470 -0.005 0.000 0.213 317 S C 0.898 175.383 174.600 -0.191 0.000 1.415 317 S CA -0.374 57.777 58.200 -0.082 0.000 0.893 317 S CB -0.452 62.802 63.200 0.090 0.000 1.529 317 S HN 0.698 nan 8.310 nan 0.000 0.457 318 Y N 1.608 121.846 120.300 -0.103 0.000 2.207 318 Y HA -0.171 4.377 4.550 -0.004 0.000 0.287 318 Y C 2.569 178.403 175.900 -0.109 0.000 1.156 318 Y CA 1.216 59.269 58.100 -0.078 0.000 1.182 318 Y CB -0.644 37.772 38.460 -0.073 0.000 0.979 318 Y HN 0.614 nan 8.280 nan 0.000 0.521 319 G N -0.253 108.514 108.800 -0.055 0.000 2.459 319 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.217 319 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.217 319 G C 1.912 176.766 174.900 -0.077 0.000 1.183 319 G CA 1.157 46.191 45.100 -0.111 0.000 0.776 319 G HN 0.480 nan 8.290 nan 0.000 0.552 320 A N 1.026 123.801 122.820 -0.074 0.000 1.873 320 A HA 0.068 4.385 4.320 -0.005 0.000 0.215 320 A C 2.403 180.016 177.584 0.049 0.000 1.186 320 A CA 1.922 53.958 52.037 -0.003 0.000 0.616 320 A CB -0.570 18.450 19.000 0.034 0.000 0.823 320 A HN 0.840 nan 8.150 nan 0.000 0.442 321 L N -1.281 119.980 121.223 0.063 0.000 2.362 321 L HA 0.184 4.521 4.340 -0.005 0.000 0.219 321 L C 2.016 178.995 176.870 0.183 0.000 1.134 321 L CA 1.754 56.667 54.840 0.121 0.000 0.807 321 L CB -1.445 40.669 42.059 0.091 0.000 0.927 321 L HN 0.136 nan 8.230 nan 0.000 0.447 322 G N 0.283 109.171 108.800 0.147 0.000 2.448 322 G HA2 -0.178 3.778 3.960 -0.005 0.000 0.219 322 G HA3 -0.178 3.778 3.960 -0.005 0.000 0.219 322 G C 1.532 176.544 174.900 0.187 0.000 1.127 322 G CA 0.434 45.638 45.100 0.174 0.000 0.766 322 G HN 0.513 nan 8.290 nan 0.000 0.552 323 R N 0.507 121.088 120.500 0.136 0.000 2.586 323 R HA 0.133 4.470 4.340 -0.005 0.000 0.306 323 R C -0.576 175.807 176.300 0.138 0.000 1.079 323 R CA -0.409 55.779 56.100 0.147 0.000 1.083 323 R CB 0.340 30.689 30.300 0.083 0.000 1.306 323 R HN 0.106 nan 8.270 nan 0.000 0.567 324 D N 1.921 122.409 120.400 0.146 0.000 2.363 324 D HA -0.033 4.604 4.640 -0.005 0.000 0.263 324 D C 0.616 176.901 176.300 -0.025 0.000 1.258 324 D CA 0.340 54.349 54.000 0.015 0.000 0.907 324 D CB 0.833 41.626 40.800 -0.012 0.000 1.107 324 D HN 0.196 nan 8.370 nan 0.000 0.495 325 E N 2.777 122.951 120.200 -0.043 0.000 2.338 325 E HA -0.135 4.212 4.350 -0.005 0.000 0.197 325 E C 1.499 178.038 176.600 -0.102 0.000 1.007 325 E CA 0.490 56.865 56.400 -0.040 0.000 0.849 325 E CB 0.286 29.972 29.700 -0.023 0.000 0.774 325 E HN 0.483 nan 8.360 nan 0.000 0.506 326 R N 0.241 120.648 120.500 -0.156 0.000 2.189 326 R HA 0.023 4.360 4.340 -0.005 0.000 0.218 326 R C 2.018 178.182 176.300 -0.226 0.000 1.074 326 R CA 1.004 57.006 56.100 -0.163 0.000 0.991 326 R CB 0.050 30.249 30.300 -0.169 0.000 0.883 326 R HN 0.053 nan 8.270 nan 0.000 0.457 327 A N 0.025 122.622 122.820 -0.372 0.000 2.014 327 A HA 0.043 4.360 4.320 -0.005 0.000 0.210 327 A C 0.986 178.112 177.584 -0.763 0.000 1.188 327 A CA 0.408 52.030 52.037 -0.692 0.000 0.731 327 A CB 0.178 18.474 19.000 -1.173 0.000 0.858 327 A HN 0.230 nan 8.150 nan 0.000 0.464 328 H N -0.700 118.293 119.070 -0.127 0.000 2.785 328 H HA 0.376 4.929 4.556 -0.005 0.000 0.268 328 H C 1.137 176.429 175.328 -0.061 0.000 1.153 328 H CA 0.246 56.241 56.048 -0.088 0.000 1.111 328 H CB -0.038 29.687 29.762 -0.061 0.000 1.633 328 H HN 0.621 nan 8.280 nan 0.000 0.576 329 G N 1.990 110.785 108.800 -0.008 0.000 2.782 329 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.228 329 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.228 329 G C -1.877 173.031 174.900 0.014 0.000 1.372 329 G CA -0.396 44.700 45.100 -0.006 0.000 0.862 329 G HN 0.072 nan 8.290 nan 0.000 0.547 330 P HA -0.094 nan 4.420 nan 0.000 0.216 330 P C 1.989 179.305 177.300 0.027 0.000 1.150 330 P CA 2.876 65.984 63.100 0.014 0.000 0.843 330 P CB -0.145 31.558 31.700 0.006 0.000 0.787 331 T N -4.347 110.221 114.554 0.023 0.000 3.252 331 T HA 0.320 4.667 4.350 -0.005 0.000 0.250 331 T C 1.587 176.312 174.700 0.041 0.000 1.123 331 T CA 0.386 62.499 62.100 0.021 0.000 1.006 331 T CB -0.739 68.122 68.868 -0.011 0.000 0.992 331 T HN -0.016 nan 8.240 nan 0.000 0.547 332 A N 2.969 125.834 122.820 0.075 0.000 2.070 332 A HA -0.093 4.223 4.320 -0.005 0.000 0.220 332 A C 2.131 179.813 177.584 0.164 0.000 1.159 332 A CA 1.388 53.498 52.037 0.122 0.000 0.656 332 A CB -0.532 18.567 19.000 0.165 0.000 0.800 332 A HN 0.748 nan 8.150 nan 0.000 0.453 333 D N -0.079 120.412 120.400 0.151 0.000 2.349 333 D HA -0.046 4.591 4.640 -0.005 0.000 0.224 333 D C 0.684 177.186 176.300 0.336 0.000 1.029 333 D CA 0.188 54.314 54.000 0.211 0.000 0.879 333 D CB -0.202 40.682 40.800 0.140 0.000 0.906 333 D HN 0.722 nan 8.370 nan 0.000 0.528 334 R N -1.481 119.151 120.500 0.221 0.000 2.867 334 R HA 0.489 4.826 4.340 -0.005 0.000 0.268 334 R C -1.341 174.733 176.300 -0.377 0.000 1.014 334 R CA -1.046 55.089 56.100 0.058 0.000 0.946 334 R CB 0.640 30.968 30.300 0.047 0.000 1.208 334 R HN -0.125 nan 8.270 nan 0.000 0.477 335 F N 2.082 121.413 119.950 -1.031 0.000 2.444 335 F HA 0.284 4.807 4.527 -0.006 0.000 0.360 335 F C -0.799 174.624 175.800 -0.628 0.000 1.106 335 F CA 0.197 57.481 58.000 -1.193 0.000 1.170 335 F CB 0.943 38.920 39.000 -1.704 0.000 1.113 335 F HN 0.671 nan 8.300 nan 0.000 0.521 336 D N 6.184 126.012 120.400 -0.953 0.000 2.319 336 D HA 0.123 4.760 4.640 -0.005 0.000 0.237 336 D C -0.018 175.881 176.300 -0.668 0.000 1.353 336 D CA -0.484 53.145 54.000 -0.618 0.000 0.992 336 D CB 0.602 41.215 40.800 -0.311 0.000 1.368 336 D HN 0.455 nan 8.370 nan 0.000 0.564 337 L N 1.835 122.618 121.223 -0.734 0.000 2.622 337 L HA 0.240 4.577 4.340 -0.005 0.000 0.233 337 L C 1.453 178.153 176.870 -0.283 0.000 1.156 337 L CA 1.405 55.941 54.840 -0.506 0.000 0.866 337 L CB -1.202 40.611 42.059 -0.410 0.000 0.980 337 L HN 0.396 nan 8.230 nan 0.000 0.448 338 T N -2.921 111.488 114.554 -0.240 0.000 3.069 338 T HA 0.173 4.520 4.350 -0.005 0.000 0.252 338 T C 0.940 175.561 174.700 -0.132 0.000 1.053 338 T CA -0.502 61.504 62.100 -0.156 0.000 0.964 338 T CB -0.249 68.545 68.868 -0.124 0.000 1.005 338 T HN 0.606 nan 8.240 nan 0.000 0.532 339 R N 1.649 122.052 120.500 -0.161 0.000 2.734 339 R HA 0.329 4.666 4.340 -0.005 0.000 0.266 339 R C -0.487 175.763 176.300 -0.084 0.000 1.044 339 R CA 0.253 56.281 56.100 -0.119 0.000 1.128 339 R CB -0.274 29.942 30.300 -0.140 0.000 1.010 339 R HN 0.210 nan 8.270 nan 0.000 0.461 340 T N -0.833 113.689 114.554 -0.053 0.000 3.410 340 T HA 0.176 4.523 4.350 -0.005 0.000 0.328 340 T C -0.187 174.505 174.700 -0.013 0.000 1.567 340 T CA -0.794 61.286 62.100 -0.033 0.000 1.626 340 T CB 0.785 69.635 68.868 -0.030 0.000 0.939 340 T HN 0.592 nan 8.240 nan 0.000 0.656 341 S N 0.859 116.563 115.700 0.007 0.000 2.603 341 S HA 0.537 5.004 4.470 -0.005 0.000 0.268 341 S C 1.615 176.227 174.600 0.021 0.000 1.317 341 S CA 0.047 58.273 58.200 0.043 0.000 1.012 341 S CB 0.515 63.817 63.200 0.169 0.000 0.926 341 S HN 0.805 nan 8.310 nan 0.000 0.539 342 G N 2.525 111.322 108.800 -0.005 0.000 2.985 342 G HA2 0.140 4.097 3.960 -0.005 0.000 0.209 342 G HA3 0.140 4.097 3.960 -0.005 0.000 0.209 342 G C 0.061 174.945 174.900 -0.027 0.000 1.165 342 G CA -0.237 44.852 45.100 -0.020 0.000 0.776 342 G HN 0.665 nan 8.290 nan 0.000 0.541 343 N N 0.564 119.249 118.700 -0.026 0.000 2.410 343 N HA 0.309 5.046 4.740 -0.005 0.000 0.287 343 N C -0.494 175.071 175.510 0.092 0.000 1.044 343 N CA -0.480 52.545 53.050 -0.042 0.000 0.881 343 N CB 2.027 40.320 38.487 -0.324 0.000 1.405 343 N HN 0.104 nan 8.380 nan 0.000 0.490 344 R N 0.762 121.314 120.500 0.087 0.000 2.615 344 R HA 0.134 4.470 4.340 -0.005 0.000 0.270 344 R C 0.879 177.283 176.300 0.173 0.000 1.081 344 R CA -0.515 55.623 56.100 0.063 0.000 1.154 344 R CB 0.582 30.865 30.300 -0.027 0.000 1.063 344 R HN 0.593 nan 8.270 nan 0.000 0.519 345 H N 1.305 120.499 119.070 0.205 0.000 2.671 345 H HA 0.109 4.662 4.556 -0.006 0.000 0.372 345 H C 0.450 175.924 175.328 0.244 0.000 1.227 345 H CA -0.149 56.048 56.048 0.248 0.000 1.426 345 H CB 0.738 30.554 29.762 0.090 0.000 1.480 345 H HN 0.690 nan 8.280 nan 0.000 0.611 346 I N -1.556 119.268 120.570 0.423 0.000 3.569 346 I HA 0.236 4.403 4.170 -0.005 0.000 0.334 346 I C 0.261 176.577 176.117 0.333 0.000 1.570 346 I CA -0.658 60.827 61.300 0.308 0.000 1.082 346 I CB 0.702 38.796 38.000 0.156 0.000 1.323 346 I HN 0.230 nan 8.210 nan 0.000 0.489 347 S N 0.574 116.484 115.700 0.351 0.000 2.507 347 S HA 0.135 4.602 4.470 -0.005 0.000 0.235 347 S C 1.111 175.494 174.600 -0.361 0.000 0.988 347 S CA 1.264 59.395 58.200 -0.115 0.000 0.944 347 S CB -0.349 62.641 63.200 -0.351 0.000 0.762 347 S HN 0.640 nan 8.310 nan 0.000 0.526 348 F N 1.272 121.233 119.950 0.018 0.000 2.664 348 F HA 0.358 4.882 4.527 -0.005 0.000 0.303 348 F C 1.471 177.239 175.800 -0.053 0.000 1.092 348 F CA 0.044 58.023 58.000 -0.036 0.000 1.305 348 F CB 0.346 39.382 39.000 0.060 0.000 1.054 348 F HN 0.299 nan 8.300 nan 0.000 0.565 349 G N 0.268 109.115 108.800 0.079 0.000 2.660 349 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.247 349 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.247 349 G C -1.424 173.679 174.900 0.338 0.000 1.328 349 G CA -0.743 44.491 45.100 0.222 0.000 0.884 349 G HN 0.412 nan 8.290 nan 0.000 0.531 350 H N -0.436 118.743 119.070 0.182 0.000 3.079 350 H HA 0.565 5.118 4.556 -0.005 0.000 0.356 350 H C 0.504 175.893 175.328 0.101 0.000 1.221 350 H CA 0.813 56.932 56.048 0.119 0.000 1.185 350 H CB 1.567 31.380 29.762 0.084 0.000 1.882 350 H HN 2.739 nan 8.280 nan 0.000 0.543 351 G N 3.371 111.919 108.800 -0.420 0.000 2.587 351 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.212 351 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.212 351 G C -2.011 172.835 174.900 -0.090 0.000 1.327 351 G CA -0.212 44.746 45.100 -0.237 0.000 0.898 351 G HN 0.481 nan 8.290 nan 0.000 0.551 352 P HA -0.068 nan 4.420 nan 0.000 0.216 352 P C 1.233 178.540 177.300 0.012 0.000 1.153 352 P CA 1.695 64.767 63.100 -0.046 0.000 0.858 352 P CB -0.143 31.470 31.700 -0.144 0.000 0.789 353 H N -1.325 117.769 119.070 0.041 0.000 2.556 353 H HA 0.110 4.663 4.556 -0.005 0.000 0.273 353 H C 0.500 175.887 175.328 0.099 0.000 1.030 353 H CA -0.169 55.931 56.048 0.087 0.000 1.156 353 H CB -0.553 29.197 29.762 -0.020 0.000 1.326 353 H HN 0.028 nan 8.280 nan 0.000 0.609 354 V N 1.760 121.764 119.914 0.151 0.000 2.644 354 V HA -0.137 3.980 4.120 -0.005 0.000 0.305 354 V C 0.806 176.961 176.094 0.101 0.000 1.053 354 V CA -0.300 62.075 62.300 0.125 0.000 1.186 354 V CB 0.082 31.949 31.823 0.073 0.000 0.895 354 V HN 0.585 nan 8.190 nan 0.000 0.490 355 C N 10.583 129.952 119.300 0.115 0.000 2.409 355 C HA 0.114 4.571 4.460 -0.005 0.000 0.398 355 C C -0.111 174.859 174.990 -0.033 0.000 1.507 355 C CA -0.414 58.649 59.018 0.075 0.000 1.460 355 C CB -0.287 27.559 27.740 0.177 0.000 2.472 355 C HN 0.934 nan 8.230 nan 0.000 0.614 356 P HA 0.127 nan 4.420 nan 0.000 0.249 356 P C 0.974 178.227 177.300 -0.078 0.000 1.229 356 P CA 1.138 64.208 63.100 -0.050 0.000 0.788 356 P CB 0.045 31.732 31.700 -0.022 0.000 1.072 357 G N -0.106 108.648 108.800 -0.077 0.000 3.337 357 G HA2 0.265 4.222 3.960 -0.005 0.000 0.246 357 G HA3 0.265 4.222 3.960 -0.005 0.000 0.246 357 G C 1.406 176.187 174.900 -0.197 0.000 1.131 357 G CA 0.490 45.546 45.100 -0.074 0.000 0.773 357 G HN 0.244 nan 8.290 nan 0.000 0.544 358 A N 1.262 123.801 122.820 -0.469 0.000 1.883 358 A HA 0.179 4.496 4.320 -0.005 0.000 0.217 358 A C 2.749 180.053 177.584 -0.467 0.000 1.186 358 A CA 2.229 53.640 52.037 -1.043 0.000 0.624 358 A CB -0.646 17.600 19.000 -1.256 0.000 0.822 358 A HN 0.692 nan 8.150 nan 0.000 0.444 359 A N -0.746 121.920 122.820 -0.256 0.000 1.898 359 A HA 0.018 4.335 4.320 -0.005 0.000 0.216 359 A C 2.138 179.689 177.584 -0.055 0.000 1.181 359 A CA 1.683 53.651 52.037 -0.115 0.000 0.620 359 A CB -0.625 18.329 19.000 -0.077 0.000 0.819 359 A HN 0.665 nan 8.150 nan 0.000 0.442 360 L N 0.974 122.166 121.223 -0.052 0.000 1.994 360 L HA -0.172 4.164 4.340 -0.005 0.000 0.208 360 L C 2.807 179.688 176.870 0.017 0.000 1.071 360 L CA 2.970 57.804 54.840 -0.010 0.000 0.745 360 L CB -0.774 41.283 42.059 -0.004 0.000 0.892 360 L HN 0.512 nan 8.230 nan 0.000 0.431 361 S N -0.851 114.871 115.700 0.036 0.000 2.368 361 S HA -0.232 4.235 4.470 -0.005 0.000 0.225 361 S C 2.153 176.824 174.600 0.119 0.000 1.030 361 S CA 1.162 59.422 58.200 0.100 0.000 0.999 361 S CB -0.697 62.631 63.200 0.212 0.000 0.844 361 S HN 0.505 nan 8.310 nan 0.000 0.459 362 R N 0.003 120.577 120.500 0.123 0.000 2.096 362 R HA 0.058 4.395 4.340 -0.005 0.000 0.235 362 R C 2.445 178.796 176.300 0.086 0.000 1.127 362 R CA 1.620 57.801 56.100 0.134 0.000 0.968 362 R CB -0.414 29.959 30.300 0.121 0.000 0.861 362 R HN 0.468 nan 8.270 nan 0.000 0.440 363 M N 1.134 120.765 119.600 0.051 0.000 2.132 363 M HA -0.106 4.371 4.480 -0.005 0.000 0.263 363 M C 1.518 177.836 176.300 0.029 0.000 1.065 363 M CA 1.757 57.078 55.300 0.035 0.000 1.122 363 M CB 0.012 32.624 32.600 0.021 0.000 1.365 363 M HN 0.017 nan 8.290 nan 0.000 0.411 364 E N -0.235 119.981 120.200 0.027 0.000 2.031 364 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 364 E C 1.980 178.589 176.600 0.014 0.000 0.994 364 E CA 1.361 57.766 56.400 0.008 0.000 0.800 364 E CB -0.360 29.339 29.700 -0.003 0.000 0.752 364 E HN 0.651 nan 8.360 nan 0.000 0.447 365 A N 1.023 123.869 122.820 0.043 0.000 1.969 365 A HA -0.062 4.255 4.320 -0.005 0.000 0.218 365 A C 2.387 180.012 177.584 0.067 0.000 1.169 365 A CA 1.511 53.588 52.037 0.067 0.000 0.635 365 A CB -0.874 18.188 19.000 0.103 0.000 0.810 365 A HN 0.354 nan 8.150 nan 0.000 0.445 366 G N -1.056 107.784 108.800 0.067 0.000 2.471 366 G HA2 0.029 3.986 3.960 -0.005 0.000 0.219 366 G HA3 0.029 3.986 3.960 -0.005 0.000 0.219 366 G C 1.323 176.206 174.900 -0.029 0.000 1.125 366 G CA 1.256 46.390 45.100 0.057 0.000 0.775 366 G HN 0.324 nan 8.290 nan 0.000 0.548 367 V N 0.578 120.476 119.914 -0.026 0.000 2.581 367 V HA 0.157 4.274 4.120 -0.005 0.000 0.240 367 V C 3.123 179.187 176.094 -0.051 0.000 1.054 367 V CA 1.394 63.664 62.300 -0.049 0.000 1.076 367 V CB -0.205 31.607 31.823 -0.019 0.000 0.748 367 V HN 0.387 nan 8.190 nan 0.000 0.474 368 A N 0.193 123.017 122.820 0.008 0.000 1.877 368 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 368 A C 2.190 179.842 177.584 0.113 0.000 1.186 368 A CA 1.819 53.933 52.037 0.127 0.000 0.620 368 A CB -0.576 18.480 19.000 0.094 0.000 0.822 368 A HN 0.466 nan 8.150 nan 0.000 0.443 369 L N -0.613 120.601 121.223 -0.015 0.000 1.994 369 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 369 L C -0.389 176.117 176.870 -0.607 0.000 1.071 369 L CA 1.674 56.439 54.840 -0.126 0.000 0.745 369 L CB -1.455 40.595 42.059 -0.016 0.000 0.892 369 L HN 0.231 nan 8.230 nan 0.000 0.431 370 P HA -0.168 nan 4.420 nan 0.000 0.215 370 P C 1.455 178.506 177.300 -0.415 0.000 1.153 370 P CA 1.791 64.184 63.100 -1.178 0.000 0.853 370 P CB -0.022 31.084 31.700 -0.991 0.000 0.788 371 A N -0.642 122.025 122.820 -0.254 0.000 1.902 371 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 371 A C 2.153 179.663 177.584 -0.123 0.000 1.181 371 A CA 1.554 53.514 52.037 -0.130 0.000 0.623 371 A CB -1.699 17.273 19.000 -0.047 0.000 0.818 371 A HN 0.163 nan 8.150 nan 0.000 0.443 372 L N -1.584 119.571 121.223 -0.113 0.000 1.994 372 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 372 L C 2.295 179.078 176.870 -0.144 0.000 1.071 372 L CA 2.078 56.809 54.840 -0.183 0.000 0.745 372 L CB -0.802 41.108 42.059 -0.248 0.000 0.892 372 L HN 0.447 nan 8.230 nan 0.000 0.431 373 Y N -0.486 119.771 120.300 -0.071 0.000 2.373 373 Y HA -0.026 4.520 4.550 -0.006 0.000 0.293 373 Y C 2.475 178.352 175.900 -0.038 0.000 1.129 373 Y CA 1.054 59.168 58.100 0.023 0.000 1.226 373 Y CB -0.662 37.924 38.460 0.211 0.000 1.000 373 Y HN 0.330 nan 8.280 nan 0.000 0.549 374 A N 0.042 122.880 122.820 0.029 0.000 1.930 374 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 374 A C 2.234 179.719 177.584 -0.165 0.000 1.175 374 A CA 1.730 53.744 52.037 -0.039 0.000 0.627 374 A CB -0.484 18.479 19.000 -0.062 0.000 0.815 374 A HN 0.423 nan 8.150 nan 0.000 0.443 375 R N -2.012 118.313 120.500 -0.291 0.000 2.100 375 R HA 0.102 4.439 4.340 -0.005 0.000 0.220 375 R C -0.502 175.298 176.300 -0.835 0.000 1.091 375 R CA 0.723 56.459 56.100 -0.607 0.000 0.986 375 R CB 0.016 29.823 30.300 -0.822 0.000 0.888 375 R HN 0.414 nan 8.270 nan 0.000 0.444 376 F N 0.329 120.163 119.950 -0.194 0.000 2.471 376 F HA 0.398 4.922 4.527 -0.006 0.000 0.318 376 F C -1.959 173.692 175.800 -0.249 0.000 1.308 376 F CA -2.317 55.549 58.000 -0.224 0.000 1.162 376 F CB 1.848 40.688 39.000 -0.267 0.000 1.383 376 F HN -0.043 nan 8.300 nan 0.000 0.552 377 P HA -0.188 nan 4.420 nan 0.000 0.217 377 P C 0.985 178.175 177.300 -0.183 0.000 1.148 377 P CA 1.606 64.610 63.100 -0.159 0.000 0.828 377 P CB 0.036 31.505 31.700 -0.385 0.000 0.783 378 H N -1.338 117.746 119.070 0.023 0.000 2.517 378 H HA 0.172 4.725 4.556 -0.005 0.000 0.282 378 H C 0.783 176.079 175.328 -0.053 0.000 1.023 378 H CA -0.561 55.450 56.048 -0.061 0.000 1.169 378 H CB -0.718 28.846 29.762 -0.330 0.000 1.454 378 H HN 0.137 nan 8.280 nan 0.000 0.556 379 L N 0.289 121.522 121.223 0.017 0.000 2.525 379 L HA 0.302 4.639 4.340 -0.005 0.000 0.278 379 L C -0.111 176.779 176.870 0.034 0.000 1.218 379 L CA 0.454 55.261 54.840 -0.055 0.000 0.878 379 L CB 0.537 42.448 42.059 -0.247 0.000 1.127 379 L HN -0.139 nan 8.230 nan 0.000 0.492 380 D N 1.890 122.311 120.400 0.035 0.000 2.599 380 D HA 0.433 5.070 4.640 -0.005 0.000 0.252 380 D C -0.846 175.480 176.300 0.042 0.000 1.232 380 D CA -0.554 53.492 54.000 0.077 0.000 0.819 380 D CB 1.696 42.568 40.800 0.120 0.000 1.401 380 D HN 0.707 nan 8.370 nan 0.000 0.429 381 L N 1.152 122.404 121.223 0.048 0.000 2.514 381 L HA 0.262 4.599 4.340 -0.005 0.000 0.280 381 L C 1.429 178.315 176.870 0.026 0.000 1.223 381 L CA -0.020 54.839 54.840 0.031 0.000 0.864 381 L CB 0.574 42.655 42.059 0.037 0.000 1.118 381 L HN 0.549 nan 8.230 nan 0.000 0.494 382 A N 3.407 126.236 122.820 0.014 0.000 2.308 382 A HA 0.385 4.702 4.320 -0.005 0.000 0.217 382 A C 0.276 177.869 177.584 0.016 0.000 1.216 382 A CA 0.290 52.334 52.037 0.012 0.000 0.864 382 A CB -0.053 18.947 19.000 -0.001 0.000 0.902 382 A HN 0.523 nan 8.150 nan 0.000 0.499 383 V N -5.257 114.670 119.914 0.021 0.000 3.159 383 V HA 0.646 4.763 4.120 -0.005 0.000 0.308 383 V C -3.413 172.696 176.094 0.026 0.000 1.190 383 V CA -2.773 59.542 62.300 0.024 0.000 1.037 383 V CB 1.143 32.986 31.823 0.032 0.000 1.060 383 V HN -0.014 nan 8.190 nan 0.000 0.437 384 P HA 0.346 nan 4.420 nan 0.000 0.268 384 P C 0.820 178.137 177.300 0.029 0.000 1.205 384 P CA 0.559 63.672 63.100 0.022 0.000 0.771 384 P CB 1.104 32.815 31.700 0.019 0.000 0.858 385 A N 3.781 126.618 122.820 0.028 0.000 1.948 385 A HA -0.215 4.102 4.320 -0.005 0.000 0.220 385 A C 2.091 179.699 177.584 0.040 0.000 1.177 385 A CA 2.162 54.220 52.037 0.036 0.000 0.636 385 A CB -1.565 17.455 19.000 0.034 0.000 0.815 385 A HN 0.570 nan 8.150 nan 0.000 0.449 386 A N -0.567 122.274 122.820 0.034 0.000 2.070 386 A HA -0.133 4.184 4.320 -0.005 0.000 0.220 386 A C 1.783 179.388 177.584 0.036 0.000 1.159 386 A CA 1.479 53.536 52.037 0.034 0.000 0.656 386 A CB -0.404 18.612 19.000 0.027 0.000 0.800 386 A HN 0.658 nan 8.150 nan 0.000 0.453 387 E N -0.611 119.612 120.200 0.037 0.000 2.502 387 E HA 0.131 4.478 4.350 -0.005 0.000 0.194 387 E C -0.301 176.335 176.600 0.060 0.000 1.062 387 E CA -0.348 56.077 56.400 0.043 0.000 0.867 387 E CB -0.050 29.674 29.700 0.040 0.000 0.888 387 E HN 0.574 nan 8.360 nan 0.000 0.510 388 L N 2.259 123.519 121.223 0.062 0.000 2.397 388 L HA 0.231 4.568 4.340 -0.005 0.000 0.271 388 L C 0.572 177.492 176.870 0.083 0.000 1.148 388 L CA -0.001 54.887 54.840 0.081 0.000 0.825 388 L CB 0.475 42.575 42.059 0.068 0.000 1.117 388 L HN 0.046 nan 8.230 nan 0.000 0.456 389 R N 1.399 121.968 120.500 0.115 0.000 2.795 389 R HA 0.477 4.814 4.340 -0.005 0.000 0.275 389 R C -1.191 175.181 176.300 0.120 0.000 0.981 389 R CA -0.947 55.211 56.100 0.097 0.000 0.917 389 R CB 1.381 31.718 30.300 0.062 0.000 1.202 389 R HN 0.467 nan 8.270 nan 0.000 0.469 390 N N 1.472 120.225 118.700 0.089 0.000 2.515 390 N HA 0.151 4.888 4.740 -0.005 0.000 0.279 390 N C -0.765 174.806 175.510 0.102 0.000 1.164 390 N CA -0.356 52.748 53.050 0.089 0.000 0.982 390 N CB 1.375 39.901 38.487 0.064 0.000 1.170 390 N HN 0.340 nan 8.380 nan 0.000 0.474 391 K N 1.649 122.113 120.400 0.106 0.000 2.185 391 K HA 0.191 4.508 4.320 -0.005 0.000 0.271 391 K C -1.973 174.665 176.600 0.064 0.000 1.013 391 K CA -1.370 54.982 56.287 0.107 0.000 0.943 391 K CB 0.585 33.154 32.500 0.114 0.000 0.998 391 K HN 0.346 nan 8.250 nan 0.000 0.468 392 P HA 0.023 nan 4.420 nan 0.000 0.238 392 P C -0.872 176.376 177.300 -0.087 0.000 1.729 392 P CA 0.081 63.166 63.100 -0.024 0.000 1.055 392 P CB -0.128 31.562 31.700 -0.018 0.000 1.980 393 V N 2.803 122.689 119.914 -0.047 0.000 2.439 393 V HA 0.007 4.124 4.120 -0.005 0.000 0.277 393 V C 1.555 177.634 176.094 -0.026 0.000 1.008 393 V CA -0.416 61.853 62.300 -0.051 0.000 0.846 393 V CB 1.506 33.319 31.823 -0.017 0.000 1.031 393 V HN 0.033 nan 8.190 nan 0.000 0.441 394 V N 4.578 124.464 119.914 -0.047 0.000 2.370 394 V HA -0.240 3.877 4.120 -0.005 0.000 0.252 394 V C 2.350 178.502 176.094 0.098 0.000 1.068 394 V CA 3.295 65.597 62.300 0.005 0.000 1.061 394 V CB 0.042 31.840 31.823 -0.043 0.000 0.656 394 V HN 1.049 nan 8.190 nan 0.000 0.455 395 T N -2.605 111.989 114.554 0.067 0.000 3.081 395 T HA 0.128 4.475 4.350 -0.005 0.000 0.255 395 T C 0.718 175.461 174.700 0.072 0.000 1.113 395 T CA 0.189 62.362 62.100 0.121 0.000 1.082 395 T CB -0.034 68.875 68.868 0.068 0.000 0.939 395 T HN 0.646 nan 8.240 nan 0.000 0.506 396 Q N 1.104 120.927 119.800 0.038 0.000 2.348 396 Q HA 0.513 4.850 4.340 -0.005 0.000 0.271 396 Q C -1.063 174.940 176.000 0.005 0.000 1.067 396 Q CA -0.915 54.894 55.803 0.010 0.000 0.839 396 Q CB 1.356 30.097 28.738 0.005 0.000 1.354 396 Q HN 0.084 nan 8.270 nan 0.000 0.447 397 N N 1.837 120.527 118.700 -0.015 0.000 3.112 397 N HA 0.126 4.863 4.740 -0.005 0.000 0.270 397 N C -1.728 173.777 175.510 -0.009 0.000 1.385 397 N CA -0.169 52.871 53.050 -0.016 0.000 0.986 397 N CB 0.448 38.908 38.487 -0.045 0.000 1.261 397 N HN 0.411 nan 8.380 nan 0.000 0.495 398 D N 1.375 121.781 120.400 0.010 0.000 2.256 398 D HA 0.312 4.949 4.640 -0.005 0.000 0.246 398 D C 0.227 176.559 176.300 0.053 0.000 1.042 398 D CA -0.345 53.666 54.000 0.019 0.000 0.841 398 D CB 2.028 42.839 40.800 0.018 0.000 1.223 398 D HN 0.252 nan 8.370 nan 0.000 0.470 399 L N 1.557 122.814 121.223 0.056 0.000 2.399 399 L HA 0.228 4.565 4.340 -0.005 0.000 0.266 399 L C 1.479 178.430 176.870 0.136 0.000 1.114 399 L CA -0.836 54.061 54.840 0.094 0.000 0.804 399 L CB 0.745 42.845 42.059 0.069 0.000 1.146 399 L HN 0.348 nan 8.230 nan 0.000 0.451 400 F N 1.547 121.511 119.950 0.022 0.000 2.095 400 F HA -0.133 4.391 4.527 -0.004 0.000 0.298 400 F C 0.932 176.741 175.800 0.015 0.000 1.104 400 F CA 1.191 59.204 58.000 0.021 0.000 1.232 400 F CB 0.183 39.197 39.000 0.023 0.000 0.987 400 F HN 0.660 nan 8.300 nan 0.000 0.475 401 E N -0.710 119.390 120.200 -0.167 0.000 2.429 401 E HA 0.442 4.789 4.350 -0.005 0.000 0.280 401 E C -1.916 174.637 176.600 -0.079 0.000 1.068 401 E CA -1.026 55.215 56.400 -0.265 0.000 0.837 401 E CB 1.186 30.577 29.700 -0.515 0.000 1.357 401 E HN 0.051 nan 8.360 nan 0.000 0.455 402 L N 1.251 122.432 121.223 -0.070 0.000 2.457 402 L HA 0.461 4.798 4.340 -0.005 0.000 0.252 402 L C -2.855 173.996 176.870 -0.031 0.000 1.132 402 L CA -1.820 53.008 54.840 -0.021 0.000 0.938 402 L CB 1.015 43.076 42.059 0.004 0.000 1.246 402 L HN 0.316 nan 8.230 nan 0.000 0.476 403 P HA 0.285 nan 4.420 nan 0.000 0.271 403 P C -0.989 176.297 177.300 -0.023 0.000 1.233 403 P CA 0.112 63.196 63.100 -0.028 0.000 0.764 403 P CB 1.027 32.723 31.700 -0.007 0.000 0.825 404 V N 1.417 121.303 119.914 -0.046 0.000 3.188 404 V HA 0.638 4.755 4.120 -0.005 0.000 0.305 404 V C -0.879 175.172 176.094 -0.072 0.000 1.232 404 V CA -1.225 61.044 62.300 -0.053 0.000 1.043 404 V CB 2.756 34.530 31.823 -0.082 0.000 1.068 404 V HN 0.227 nan 8.190 nan 0.000 0.439 405 R N 1.551 122.018 120.500 -0.056 0.000 2.360 405 R HA 0.580 4.917 4.340 -0.005 0.000 0.318 405 R C 0.531 176.773 176.300 -0.096 0.000 0.950 405 R CA -0.671 55.397 56.100 -0.053 0.000 0.837 405 R CB 1.853 32.164 30.300 0.019 0.000 1.165 405 R HN 0.805 nan 8.270 nan 0.000 0.458 406 L N 1.448 122.551 121.223 -0.199 0.000 2.141 406 L HA 0.002 4.339 4.340 -0.005 0.000 0.209 406 L C 0.916 177.744 176.870 -0.070 0.000 1.094 406 L CA 1.063 55.714 54.840 -0.316 0.000 0.763 406 L CB -0.125 41.477 42.059 -0.761 0.000 0.908 406 L HN 0.611 nan 8.230 nan 0.000 0.437 407 A N -2.471 120.340 122.820 -0.016 0.000 2.609 407 A HA 0.531 4.848 4.320 -0.005 0.000 0.291 407 A C -1.208 176.405 177.584 0.048 0.000 1.096 407 A CA -0.759 51.289 52.037 0.018 0.000 0.684 407 A CB 0.598 19.660 19.000 0.103 0.000 1.282 407 A HN 0.067 nan 8.150 nan 0.000 0.412 408 H N 1.432 120.525 119.070 0.037 0.000 2.955 408 H HA 0.470 5.023 4.556 -0.004 0.000 0.290 408 H C 1.206 176.534 175.328 -0.000 0.000 1.047 408 H CA 1.320 57.365 56.048 -0.005 0.000 1.484 408 H CB -0.473 29.259 29.762 -0.050 0.000 1.501 408 H HN 0.935 nan 8.280 nan 0.000 0.521 409 H N -0.043 119.099 119.070 0.119 0.000 2.497 409 H HA 0.802 5.355 4.556 -0.005 0.000 0.331 409 H C 0.438 175.790 175.328 0.040 0.000 1.457 409 H CA -0.003 56.082 56.048 0.062 0.000 1.459 409 H CB 0.768 30.552 29.762 0.038 0.000 1.728 409 H HN 1.077 nan 8.280 nan 0.000 0.691 410 H N 0.000 119.085 119.070 0.024 0.000 2.539 410 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 410 H CA 0.000 nan 56.048 nan 0.000 1.023 410 H CB 0.000 nan 29.762 nan 0.000 1.292 410 H HN 0.000 nan 8.280 nan 0.000 0.496