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 1rvz_1_I DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI PAR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 T N 1.922 116.475 114.554 -0.002 0.000 2.879 6 T HA 0.587 4.935 4.350 -0.002 0.000 0.290 6 T C -0.299 174.400 174.700 -0.002 0.000 0.993 6 T CA -0.472 61.627 62.100 -0.001 0.000 0.975 6 T CB 1.388 70.255 68.868 -0.003 0.000 0.981 6 T HN 0.329 nan 8.240 nan 0.000 0.439 7 I N 3.090 123.661 120.570 0.000 0.000 2.378 7 I HA 0.579 4.748 4.170 -0.002 0.000 0.291 7 I C -0.752 175.365 176.117 0.001 0.000 0.992 7 I CA -0.443 60.857 61.300 0.001 0.000 1.154 7 I CB 0.313 38.315 38.000 0.003 0.000 1.315 7 I HN 0.674 nan 8.210 nan 0.000 0.448 8 C N 6.903 126.203 119.300 -0.001 0.000 2.529 8 C HA 0.644 5.103 4.460 -0.002 0.000 0.329 8 C C -0.244 174.749 174.990 0.004 0.000 1.194 8 C CA -0.711 58.307 59.018 -0.000 0.000 1.779 8 C CB 1.157 28.890 27.740 -0.011 0.000 2.322 8 C HN 0.677 nan 8.230 nan 0.000 0.500 9 I N 0.672 121.250 120.570 0.013 0.000 2.378 9 I HA 0.925 5.093 4.170 -0.002 0.000 0.291 9 I C 0.093 176.231 176.117 0.034 0.000 0.992 9 I CA 0.021 61.337 61.300 0.028 0.000 1.154 9 I CB 1.009 39.032 38.000 0.039 0.000 1.315 9 I HN 0.764 nan 8.210 nan 0.000 0.448 10 G N 4.469 113.287 108.800 0.030 0.000 3.021 10 G HA2 0.747 4.706 3.960 -0.002 0.000 0.290 10 G HA3 0.747 4.706 3.960 -0.002 0.000 0.290 10 G C -1.792 173.169 174.900 0.101 0.000 1.291 10 G CA -0.787 44.308 45.100 -0.009 0.000 0.834 10 G HN 0.814 nan 8.290 nan 0.000 0.564 11 Y N -2.151 118.171 120.300 0.036 0.000 2.534 11 Y HA 0.718 5.267 4.550 -0.002 0.000 0.345 11 Y C -0.219 175.731 175.900 0.083 0.000 1.031 11 Y CA -1.539 56.599 58.100 0.062 0.000 1.022 11 Y CB 0.669 39.161 38.460 0.053 0.000 1.292 11 Y HN 0.820 nan 8.280 nan 0.000 0.459 12 H N 1.606 120.788 119.070 0.186 0.000 2.998 12 H HA 0.499 5.054 4.556 -0.002 0.000 0.353 12 H C -0.751 174.668 175.328 0.152 0.000 1.099 12 H CA 1.065 57.191 56.048 0.130 0.000 1.393 12 H CB 0.518 30.367 29.762 0.145 0.000 1.343 12 H HN 1.065 nan 8.280 nan 0.000 0.609 13 A N 3.672 126.050 122.820 -0.737 0.000 2.612 13 A HA 0.550 4.869 4.320 -0.002 0.000 0.293 13 A C -1.169 176.049 177.584 -0.609 0.000 1.075 13 A CA -0.319 51.446 52.037 -0.453 0.000 0.680 13 A CB 1.482 20.358 19.000 -0.206 0.000 1.279 13 A HN 1.044 nan 8.150 nan 0.000 0.411 14 N N -0.950 117.580 118.700 -0.283 0.000 3.449 14 N HA 0.282 5.020 4.740 -0.002 0.000 0.312 14 N C -0.615 174.843 175.510 -0.086 0.000 1.557 14 N CA -0.157 52.797 53.050 -0.160 0.000 0.864 14 N CB 0.082 38.525 38.487 -0.073 0.000 1.799 14 N HN 0.485 nan 8.380 nan 0.000 0.554 15 N N -1.500 117.167 118.700 -0.056 0.000 2.313 15 N HA 0.151 4.890 4.740 -0.002 0.000 0.207 15 N C -0.576 174.909 175.510 -0.041 0.000 1.141 15 N CA -0.421 52.604 53.050 -0.041 0.000 0.830 15 N CB 0.154 38.623 38.487 -0.029 0.000 1.008 15 N HN 0.509 nan 8.380 nan 0.000 0.481 16 S N -0.080 115.588 115.700 -0.055 0.000 2.562 16 S HA 0.164 4.632 4.470 -0.002 0.000 0.281 16 S C 0.941 175.519 174.600 -0.037 0.000 1.333 16 S CA 0.035 58.201 58.200 -0.056 0.000 1.052 16 S CB 0.369 63.513 63.200 -0.092 0.000 0.884 16 S HN 0.503 nan 8.310 nan 0.000 0.506 17 T N 0.341 114.878 114.554 -0.029 0.000 3.145 17 T HA 0.266 4.615 4.350 -0.002 0.000 0.281 17 T C -0.396 174.295 174.700 -0.015 0.000 1.003 17 T CA -0.613 61.476 62.100 -0.019 0.000 0.901 17 T CB -0.211 68.647 68.868 -0.016 0.000 1.112 17 T HN 0.495 nan 8.240 nan 0.000 0.535 18 D N 3.857 124.247 120.400 -0.017 0.000 2.443 18 D HA 0.332 4.970 4.640 -0.002 0.000 0.239 18 D C 0.558 176.856 176.300 -0.004 0.000 1.136 18 D CA 0.729 54.724 54.000 -0.009 0.000 0.879 18 D CB 1.147 41.943 40.800 -0.008 0.000 1.195 18 D HN 0.573 nan 8.370 nan 0.000 0.443 19 T N -2.028 112.525 114.554 -0.002 0.000 2.900 19 T HA 0.691 5.040 4.350 -0.002 0.000 0.295 19 T C -0.278 174.421 174.700 -0.001 0.000 1.044 19 T CA -0.920 61.179 62.100 -0.001 0.000 0.995 19 T CB 1.432 70.298 68.868 -0.004 0.000 1.072 19 T HN 0.264 nan 8.240 nan 0.000 0.473 20 V N -1.309 118.604 119.914 -0.001 0.000 3.159 20 V HA 0.769 4.887 4.120 -0.002 0.000 0.308 20 V C -1.524 174.566 176.094 -0.007 0.000 1.190 20 V CA -1.091 61.208 62.300 -0.003 0.000 1.037 20 V CB 2.207 34.032 31.823 0.003 0.000 1.060 20 V HN 0.946 nan 8.190 nan 0.000 0.437 21 D N 1.777 122.170 120.400 -0.011 0.000 2.217 21 D HA 0.734 5.372 4.640 -0.002 0.000 0.248 21 D C 0.134 176.426 176.300 -0.013 0.000 1.008 21 D CA 0.181 54.173 54.000 -0.014 0.000 0.914 21 D CB 2.181 42.969 40.800 -0.019 0.000 1.182 21 D HN 1.094 nan 8.370 nan 0.000 0.451 22 T N -3.349 111.198 114.554 -0.012 0.000 2.831 22 T HA 0.355 4.704 4.350 -0.002 0.000 0.287 22 T C 1.149 175.841 174.700 -0.013 0.000 1.070 22 T CA -0.683 61.410 62.100 -0.012 0.000 1.010 22 T CB 0.534 69.396 68.868 -0.010 0.000 1.264 22 T HN -0.023 nan 8.240 nan 0.000 0.532 23 V N 0.671 120.577 119.914 -0.013 0.000 2.358 23 V HA -0.015 4.104 4.120 -0.002 0.000 0.246 23 V C 2.455 178.543 176.094 -0.011 0.000 1.047 23 V CA 1.500 63.793 62.300 -0.013 0.000 1.035 23 V CB -1.104 30.713 31.823 -0.011 0.000 0.658 23 V HN 0.716 nan 8.190 nan 0.000 0.452 24 L N -0.910 120.307 121.223 -0.011 0.000 2.307 24 L HA 0.230 4.569 4.340 -0.002 0.000 0.211 24 L C 1.013 177.877 176.870 -0.009 0.000 1.099 24 L CA 0.676 55.511 54.840 -0.010 0.000 0.816 24 L CB 0.150 42.203 42.059 -0.010 0.000 0.952 24 L HN 0.370 nan 8.230 nan 0.000 0.455 25 E N 0.274 120.468 120.200 -0.010 0.000 2.321 25 E HA 0.333 4.681 4.350 -0.002 0.000 0.278 25 E C -1.145 175.449 176.600 -0.010 0.000 0.902 25 E CA -0.623 55.772 56.400 -0.009 0.000 0.758 25 E CB 1.817 31.512 29.700 -0.008 0.000 1.213 25 E HN -0.036 nan 8.360 nan 0.000 0.426 26 K N 1.891 122.285 120.400 -0.009 0.000 2.106 26 K HA 0.284 4.603 4.320 -0.002 0.000 0.246 26 K C -0.172 176.422 176.600 -0.008 0.000 0.987 26 K CA -0.861 55.420 56.287 -0.010 0.000 0.904 26 K CB 0.551 33.044 32.500 -0.011 0.000 1.071 26 K HN 0.630 nan 8.250 nan 0.000 0.453 27 N N 0.398 119.093 118.700 -0.009 0.000 2.650 27 N HA -0.178 4.561 4.740 -0.002 0.000 0.272 27 N C -1.579 173.928 175.510 -0.005 0.000 1.058 27 N CA 0.181 53.227 53.050 -0.007 0.000 0.765 27 N CB -0.715 37.767 38.487 -0.007 0.000 0.902 27 N HN 0.290 nan 8.380 nan 0.000 0.551 28 V N 1.932 121.844 119.914 -0.004 0.000 2.370 28 V HA 0.301 4.419 4.120 -0.002 0.000 0.279 28 V C 0.735 176.830 176.094 0.002 0.000 1.029 28 V CA -0.585 61.715 62.300 -0.001 0.000 0.870 28 V CB 1.530 33.352 31.823 -0.002 0.000 0.984 28 V HN 0.418 nan 8.190 nan 0.000 0.451 29 T N 5.557 120.113 114.554 0.003 0.000 2.870 29 T HA 0.450 4.799 4.350 -0.002 0.000 0.300 29 T C -0.005 174.701 174.700 0.011 0.000 0.989 29 T CA -0.132 61.970 62.100 0.003 0.000 1.139 29 T CB 1.011 69.879 68.868 0.000 0.000 0.920 29 T HN 0.726 nan 8.240 nan 0.000 0.537 30 V N 0.405 120.327 119.914 0.013 0.000 3.102 30 V HA 0.663 4.781 4.120 -0.002 0.000 0.312 30 V C 1.197 177.305 176.094 0.024 0.000 1.135 30 V CA -0.491 61.827 62.300 0.031 0.000 1.022 30 V CB 1.319 33.167 31.823 0.041 0.000 1.056 30 V HN 0.850 nan 8.190 nan 0.000 0.436 31 T N -0.768 113.828 114.554 0.070 0.000 2.770 31 T HA 0.060 4.408 4.350 -0.002 0.000 0.263 31 T C 0.533 175.098 174.700 -0.225 0.000 1.039 31 T CA 1.551 63.662 62.100 0.018 0.000 1.142 31 T CB -0.502 68.551 68.868 0.308 0.000 0.868 31 T HN 0.895 nan 8.240 nan 0.000 0.435 32 H N 0.410 119.521 119.070 0.068 0.000 2.806 32 H HA 0.722 5.277 4.556 -0.002 0.000 0.367 32 H C -0.619 174.726 175.328 0.028 0.000 1.136 32 H CA -0.426 55.648 56.048 0.043 0.000 1.178 32 H CB 2.175 31.956 29.762 0.031 0.000 1.718 32 H HN 0.486 nan 8.280 nan 0.000 0.540 33 S N 0.959 116.733 115.700 0.123 0.000 2.596 33 S HA 0.760 5.229 4.470 -0.002 0.000 0.270 33 S C -1.566 173.070 174.600 0.061 0.000 1.155 33 S CA -0.834 57.411 58.200 0.076 0.000 0.827 33 S CB 1.356 64.583 63.200 0.046 0.000 1.130 33 S HN 0.356 nan 8.310 nan 0.000 0.467 34 V N 1.730 121.673 119.914 0.048 0.000 2.735 34 V HA 0.540 4.658 4.120 -0.002 0.000 0.310 34 V C -0.178 175.939 176.094 0.038 0.000 1.061 34 V CA -0.870 61.455 62.300 0.042 0.000 0.913 34 V CB 1.735 33.582 31.823 0.039 0.000 1.005 34 V HN 1.007 nan 8.190 nan 0.000 0.428 35 N N 2.800 121.522 118.700 0.037 0.000 2.455 35 N HA 0.443 5.181 4.740 -0.002 0.000 0.280 35 N C 0.069 175.613 175.510 0.056 0.000 1.055 35 N CA -0.553 52.520 53.050 0.039 0.000 0.961 35 N CB 1.165 39.670 38.487 0.031 0.000 1.121 35 N HN 0.678 nan 8.380 nan 0.000 0.476 36 L N 2.970 124.241 121.223 0.080 0.000 2.766 36 L HA 0.264 4.603 4.340 -0.002 0.000 0.242 36 L C -0.273 176.711 176.870 0.190 0.000 1.136 36 L CA -0.107 54.815 54.840 0.137 0.000 0.933 36 L CB 0.391 42.574 42.059 0.207 0.000 1.241 36 L HN 0.499 nan 8.230 nan 0.000 0.522 37 L N 1.188 122.481 121.223 0.117 0.000 2.277 37 L HA 0.380 4.719 4.340 -0.002 0.000 0.284 37 L C -0.002 176.915 176.870 0.078 0.000 1.028 37 L CA -0.327 54.576 54.840 0.105 0.000 0.835 37 L CB 1.051 43.130 42.059 0.032 0.000 1.215 37 L HN -0.098 nan 8.230 nan 0.000 0.425 38 E N 2.287 122.542 120.200 0.093 0.000 2.257 38 E HA 0.203 4.552 4.350 -0.002 0.000 0.278 38 E C -0.329 176.322 176.600 0.084 0.000 1.049 38 E CA 0.188 56.634 56.400 0.077 0.000 0.876 38 E CB 0.820 30.567 29.700 0.078 0.000 1.035 38 E HN 0.654 nan 8.360 nan 0.000 0.419 39 D N 1.120 121.562 120.400 0.070 0.000 2.563 39 D HA 0.147 4.785 4.640 -0.002 0.000 0.237 39 D C -0.774 175.571 176.300 0.075 0.000 1.282 39 D CA -0.428 53.621 54.000 0.081 0.000 0.816 39 D CB 0.269 41.102 40.800 0.055 0.000 1.066 39 D HN 0.101 nan 8.370 nan 0.000 0.501 40 S N -0.004 115.733 115.700 0.061 0.000 2.454 40 S HA 0.627 5.095 4.470 -0.002 0.000 0.306 40 S C -0.799 173.844 174.600 0.071 0.000 1.100 40 S CA -0.828 57.378 58.200 0.011 0.000 1.087 40 S CB 0.838 64.032 63.200 -0.011 0.000 1.019 40 S HN 0.580 nan 8.310 nan 0.000 0.480 41 H N -0.020 119.060 119.070 0.016 0.000 2.949 41 H HA 0.647 5.202 4.556 -0.002 0.000 0.356 41 H C -0.461 174.865 175.328 -0.004 0.000 1.212 41 H CA -1.193 54.861 56.048 0.008 0.000 1.136 41 H CB 0.717 30.487 29.762 0.014 0.000 1.869 41 H HN 0.609 nan 8.280 nan 0.000 0.556 45 K N 0.182 120.640 120.400 0.097 0.000 2.482 45 K HA 0.651 4.970 4.320 -0.002 0.000 0.257 45 K C -0.753 175.910 176.600 0.105 0.000 0.969 45 K CA -0.875 55.477 56.287 0.107 0.000 0.842 45 K CB 2.546 35.076 32.500 0.049 0.000 1.359 45 K HN -0.022 nan 8.250 nan 0.000 0.441 46 L N 2.017 123.324 121.223 0.140 0.000 2.290 46 L HA 0.367 4.705 4.340 -0.002 0.000 0.284 46 L C -0.444 176.522 176.870 0.160 0.000 1.078 46 L CA -0.639 54.287 54.840 0.144 0.000 0.815 46 L CB 0.658 42.793 42.059 0.126 0.000 1.162 46 L HN 0.641 nan 8.230 nan 0.000 0.435 47 c N 2.222 120.930 118.600 0.180 0.000 2.822 47 c HA 0.544 5.112 4.570 -0.002 0.000 0.341 47 c C 1.095 175.298 174.090 0.187 0.000 1.301 47 c CA -0.844 55.575 56.329 0.149 0.000 1.706 47 c CB 2.122 44.694 42.510 0.105 0.000 2.178 47 c HN 0.843 nan 8.230 nan 0.000 0.481 48 R N 0.495 121.069 120.500 0.123 0.000 2.240 48 R HA 0.130 4.468 4.340 -0.002 0.000 0.123 48 R C 0.487 176.876 176.300 0.148 0.000 0.659 48 R CA -0.317 55.852 56.100 0.115 0.000 1.732 48 R CB -0.160 30.178 30.300 0.063 0.000 0.775 48 R HN 0.560 nan 8.270 nan 0.000 0.653 49 K N 1.328 121.760 120.400 0.054 0.000 3.766 49 K HA -0.245 4.074 4.320 -0.002 0.000 0.198 49 K C 0.670 177.290 176.600 0.034 0.000 0.358 49 K CA 0.804 57.113 56.287 0.037 0.000 0.775 49 K CB -1.304 31.215 32.500 0.031 0.000 0.807 49 K HN 0.872 nan 8.250 nan 0.000 0.383 50 G N 0.264 109.087 108.800 0.037 0.000 2.267 50 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 50 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 50 G C 0.262 175.178 174.900 0.027 0.000 0.998 50 G CA 0.091 45.209 45.100 0.029 0.000 0.620 50 G HN 0.419 nan 8.290 nan 0.000 0.529 51 I N 1.934 122.524 120.570 0.034 0.000 2.331 51 I HA 0.599 4.767 4.170 -0.002 0.000 0.292 51 I C 0.912 177.043 176.117 0.023 0.000 0.998 51 I CA -0.444 60.869 61.300 0.022 0.000 1.267 51 I CB 1.687 39.693 38.000 0.010 0.000 1.386 51 I HN 0.295 nan 8.210 nan 0.000 0.476 52 A N 9.330 132.145 122.820 -0.008 0.000 2.371 52 A HA 0.536 4.855 4.320 -0.002 0.000 0.257 52 A C -2.282 175.219 177.584 -0.138 0.000 1.089 52 A CA -1.112 50.890 52.037 -0.059 0.000 0.794 52 A CB -0.210 18.758 19.000 -0.053 0.000 1.029 52 A HN 0.456 nan 8.150 nan 0.000 0.488 53 P HA 0.304 nan 4.420 nan 0.000 0.276 53 P C -0.823 176.237 177.300 -0.401 0.000 1.261 53 P CA -0.462 62.251 63.100 -0.644 0.000 0.800 53 P CB 0.774 31.533 31.700 -1.568 0.000 1.066 54 L N 1.123 122.058 121.223 -0.480 0.000 2.257 54 L HA 0.273 4.612 4.340 -0.002 0.000 0.290 54 L C -0.066 176.466 176.870 -0.564 0.000 1.044 54 L CA 0.134 54.617 54.840 -0.594 0.000 0.810 54 L CB 0.308 41.688 42.059 -1.131 0.000 1.193 54 L HN 0.223 nan 8.230 nan 0.000 0.425 55 Q N 5.746 125.285 119.800 -0.435 0.000 2.398 55 Q HA 0.286 4.625 4.340 -0.002 0.000 0.251 55 Q C 0.587 176.371 176.000 -0.360 0.000 0.999 55 Q CA -0.257 55.340 55.803 -0.344 0.000 0.874 55 Q CB 1.445 30.040 28.738 -0.238 0.000 1.215 55 Q HN 0.790 nan 8.270 nan 0.000 0.470 56 L N 1.513 122.505 121.223 -0.384 0.000 2.376 56 L HA -0.013 4.325 4.340 -0.002 0.000 0.219 56 L C 1.421 178.168 176.870 -0.206 0.000 1.133 56 L CA 0.662 55.293 54.840 -0.348 0.000 0.816 56 L CB -0.792 41.062 42.059 -0.342 0.000 0.933 56 L HN 0.994 nan 8.230 nan 0.000 0.449 57 G N 2.118 110.814 108.800 -0.174 0.000 2.665 57 G HA2 -0.449 3.509 3.960 -0.002 0.000 0.326 57 G HA3 -0.449 3.509 3.960 -0.002 0.000 0.326 57 G C 1.051 175.897 174.900 -0.089 0.000 1.231 57 G CA 0.785 45.815 45.100 -0.117 0.000 0.992 57 G HN 0.391 nan 8.290 nan 0.000 0.549 58 K N 1.127 121.486 120.400 -0.068 0.000 2.525 58 K HA 0.196 4.514 4.320 -0.002 0.000 0.192 58 K C 0.861 177.435 176.600 -0.043 0.000 1.029 58 K CA 1.162 57.421 56.287 -0.047 0.000 1.029 58 K CB -0.835 31.646 32.500 -0.031 0.000 0.814 58 K HN 0.534 nan 8.250 nan 0.000 0.503 59 c N 2.178 120.744 118.600 -0.058 0.000 2.401 59 c HA 0.471 5.039 4.570 -0.002 0.000 0.356 59 c C 0.198 174.258 174.090 -0.051 0.000 1.192 59 c CA -0.830 55.475 56.329 -0.040 0.000 2.028 59 c CB 1.184 43.679 42.510 -0.024 0.000 2.344 59 c HN 0.706 nan 8.230 nan 0.000 0.525 60 N N 0.050 118.742 118.700 -0.014 0.000 2.619 60 N HA 0.451 5.189 4.740 -0.002 0.000 0.294 60 N C 0.679 176.232 175.510 0.072 0.000 1.279 60 N CA -0.805 52.245 53.050 0.000 0.000 0.867 60 N CB 0.176 38.673 38.487 0.017 0.000 1.329 60 N HN 0.331 nan 8.380 nan 0.000 0.557 61 I N -0.299 120.337 120.570 0.110 0.000 2.145 61 I HA -0.325 3.843 4.170 -0.002 0.000 0.244 61 I C 2.256 178.466 176.117 0.155 0.000 1.075 61 I CA 2.122 63.549 61.300 0.213 0.000 1.332 61 I CB -1.995 36.042 38.000 0.062 0.000 1.033 61 I HN 0.784 nan 8.210 nan 0.000 0.410 62 A N 1.063 123.929 122.820 0.076 0.000 1.865 62 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 62 A C 2.549 180.122 177.584 -0.018 0.000 1.191 62 A CA 2.243 54.219 52.037 -0.101 0.000 0.623 62 A CB -1.482 17.245 19.000 -0.456 0.000 0.826 62 A HN 0.452 nan 8.150 nan 0.000 0.444 63 G N -1.782 107.026 108.800 0.013 0.000 2.442 63 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 63 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 63 G C 1.351 176.330 174.900 0.131 0.000 1.141 63 G CA 1.232 46.368 45.100 0.061 0.000 0.763 63 G HN 0.720 nan 8.290 nan 0.000 0.554 64 W N 1.323 122.582 121.300 -0.069 0.000 2.380 64 W HA 0.072 4.731 4.660 -0.002 0.000 0.317 64 W C 2.244 178.738 176.519 -0.042 0.000 1.196 64 W CA 1.132 58.435 57.345 -0.069 0.000 1.307 64 W CB -0.718 28.663 29.460 -0.131 0.000 1.157 64 W HN 0.114 nan 8.180 nan 0.000 0.483 65 L N 0.407 121.450 121.223 -0.300 0.000 2.083 65 L HA -0.199 4.139 4.340 -0.002 0.000 0.209 65 L C 2.504 179.290 176.870 -0.140 0.000 1.083 65 L CA 1.119 55.656 54.840 -0.506 0.000 0.752 65 L CB -0.923 40.825 42.059 -0.519 0.000 0.899 65 L HN 0.072 nan 8.230 nan 0.000 0.433 66 L N -0.475 120.683 121.223 -0.108 0.000 2.240 66 L HA 0.066 4.405 4.340 -0.002 0.000 0.211 66 L C 1.258 178.103 176.870 -0.041 0.000 1.106 66 L CA 0.718 55.437 54.840 -0.201 0.000 0.793 66 L CB -0.407 41.334 42.059 -0.530 0.000 0.927 66 L HN 0.506 nan 8.230 nan 0.000 0.446 67 G N 0.937 109.772 108.800 0.058 0.000 2.270 67 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.224 67 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.224 67 G C -0.040 174.932 174.900 0.121 0.000 1.079 67 G CA -0.190 44.961 45.100 0.084 0.000 0.807 67 G HN 0.316 nan 8.290 nan 0.000 0.492 68 N N 0.557 119.346 118.700 0.148 0.000 2.412 68 N HA 0.143 4.881 4.740 -0.002 0.000 0.258 68 N C -0.348 175.137 175.510 -0.042 0.000 1.236 68 N CA -1.006 52.075 53.050 0.052 0.000 0.882 68 N CB 1.074 39.598 38.487 0.061 0.000 1.066 68 N HN 0.097 nan 8.380 nan 0.000 0.465 69 P HA -0.134 nan 4.420 nan 0.000 0.217 69 P C 0.377 177.574 177.300 -0.172 0.000 1.148 69 P CA 1.226 64.194 63.100 -0.221 0.000 0.834 69 P CB 0.261 31.842 31.700 -0.197 0.000 0.783 70 E N -1.715 118.467 120.200 -0.030 0.000 2.526 70 E HA -0.023 4.325 4.350 -0.002 0.000 0.198 70 E C 0.608 177.214 176.600 0.011 0.000 1.091 70 E CA 0.515 56.934 56.400 0.031 0.000 0.880 70 E CB -0.636 29.086 29.700 0.037 0.000 0.873 70 E HN 0.344 nan 8.360 nan 0.000 0.527 71 c N 0.292 118.889 118.600 -0.004 0.000 3.255 71 c HA 0.193 4.762 4.570 -0.002 0.000 0.282 71 c C 1.540 175.642 174.090 0.019 0.000 1.441 71 c CA -0.907 55.433 56.329 0.018 0.000 1.785 71 c CB -0.129 42.420 42.510 0.064 0.000 2.583 71 c HN 0.209 nan 8.230 nan 0.000 0.615 72 D N 3.008 123.395 120.400 -0.022 0.000 2.149 72 D HA -0.126 4.513 4.640 -0.002 0.000 0.194 72 D C -0.626 175.681 176.300 0.012 0.000 1.001 72 D CA 1.750 55.736 54.000 -0.024 0.000 0.849 72 D CB -1.280 39.478 40.800 -0.070 0.000 0.939 72 D HN 0.314 nan 8.370 nan 0.000 0.449 73 P HA -0.085 nan 4.420 nan 0.000 0.222 73 P C 1.329 178.633 177.300 0.006 0.000 1.142 73 P CA 0.791 63.894 63.100 0.005 0.000 0.788 73 P CB -0.035 31.659 31.700 -0.011 0.000 0.767 74 L N -2.317 118.920 121.223 0.023 0.000 2.375 74 L HA 0.019 4.358 4.340 -0.002 0.000 0.215 74 L C 2.201 179.181 176.870 0.184 0.000 1.108 74 L CA 0.264 55.131 54.840 0.045 0.000 0.830 74 L CB -0.694 41.375 42.059 0.017 0.000 0.959 74 L HN -0.051 nan 8.230 nan 0.000 0.457 75 L N 1.002 122.321 121.223 0.159 0.000 2.051 75 L HA -0.197 4.141 4.340 -0.002 0.000 0.214 75 L C 0.143 177.134 176.870 0.201 0.000 1.076 75 L CA 1.689 56.630 54.840 0.167 0.000 0.758 75 L CB -1.874 40.212 42.059 0.045 0.000 0.890 75 L HN 0.352 nan 8.230 nan 0.000 0.433 76 P HA 0.008 nan 4.420 nan 0.000 0.227 76 P C 0.539 177.964 177.300 0.209 0.000 1.161 76 P CA 0.440 63.636 63.100 0.161 0.000 0.788 76 P CB 0.102 31.862 31.700 0.100 0.000 0.822 77 V N 2.246 122.285 119.914 0.209 0.000 2.557 77 V HA -0.033 4.085 4.120 -0.002 0.000 0.301 77 V C 1.800 178.104 176.094 0.350 0.000 1.026 77 V CA 0.789 63.214 62.300 0.209 0.000 1.137 77 V CB -0.122 31.758 31.823 0.095 0.000 0.917 77 V HN 0.136 nan 8.190 nan 0.000 0.484 78 R N 2.087 122.760 120.500 0.288 0.000 2.394 78 R HA 0.210 4.549 4.340 -0.002 0.000 0.220 78 R C 0.292 176.634 176.300 0.070 0.000 0.887 78 R CA 0.471 56.737 56.100 0.276 0.000 1.034 78 R CB 0.874 31.313 30.300 0.231 0.000 1.179 78 R HN 0.802 nan 8.270 nan 0.000 0.561 79 S N -0.382 115.372 115.700 0.089 0.000 2.556 79 S HA 0.674 5.142 4.470 -0.002 0.000 0.271 79 S C -1.494 173.139 174.600 0.055 0.000 1.135 79 S CA -1.031 57.029 58.200 -0.234 0.000 0.858 79 S CB 1.669 64.751 63.200 -0.198 0.000 1.114 79 S HN 0.347 nan 8.310 nan 0.000 0.468 80 W N -0.436 120.780 121.300 -0.139 0.000 3.059 80 W HA 0.650 5.309 4.660 -0.003 0.000 0.329 80 W C 0.300 176.753 176.519 -0.111 0.000 1.246 80 W CA -0.292 56.953 57.345 -0.167 0.000 1.190 80 W CB 0.388 29.698 29.460 -0.251 0.000 1.423 80 W HN 0.736 nan 8.180 nan 0.000 0.571 81 S N -0.351 115.410 115.700 0.102 0.000 2.483 81 S HA 0.326 4.795 4.470 -0.002 0.000 0.221 81 S C -0.069 174.738 174.600 0.346 0.000 1.030 81 S CA 1.016 59.305 58.200 0.149 0.000 0.925 81 S CB -0.374 62.949 63.200 0.204 0.000 0.795 81 S HN 0.940 nan 8.310 nan 0.000 0.511 82 Y N -1.313 119.121 120.300 0.224 0.000 2.713 82 Y HA 0.729 5.278 4.550 -0.002 0.000 0.335 82 Y C -1.556 174.373 175.900 0.047 0.000 1.222 82 Y CA -1.848 56.344 58.100 0.155 0.000 1.061 82 Y CB 0.629 39.113 38.460 0.039 0.000 1.314 82 Y HN -0.050 nan 8.280 nan 0.000 0.453 83 I N 2.488 123.088 120.570 0.049 0.000 2.412 83 I HA 0.610 4.778 4.170 -0.002 0.000 0.296 83 I C -1.018 175.019 176.117 -0.134 0.000 0.987 83 I CA -1.363 59.779 61.300 -0.263 0.000 1.180 83 I CB 1.949 39.746 38.000 -0.338 0.000 1.340 83 I HN 0.455 nan 8.210 nan 0.000 0.455 84 V N 5.484 125.250 119.914 -0.247 0.000 2.444 84 V HA 0.374 4.492 4.120 -0.002 0.000 0.294 84 V C -0.259 175.726 176.094 -0.181 0.000 1.022 84 V CA -0.637 61.579 62.300 -0.141 0.000 0.850 84 V CB 1.720 33.475 31.823 -0.114 0.000 0.992 84 V HN 0.714 nan 8.190 nan 0.000 0.426 85 E N 1.898 122.022 120.200 -0.127 0.000 2.235 85 E HA 0.705 5.054 4.350 -0.002 0.000 0.265 85 E C -0.390 176.159 176.600 -0.085 0.000 0.940 85 E CA -0.554 55.776 56.400 -0.117 0.000 0.819 85 E CB 2.431 32.074 29.700 -0.096 0.000 1.206 85 E HN 0.838 nan 8.360 nan 0.000 0.409 86 T N -1.938 112.571 114.554 -0.075 0.000 2.940 86 T HA 0.355 4.704 4.350 -0.002 0.000 0.288 86 T C -2.256 172.418 174.700 -0.042 0.000 1.045 86 T CA -2.036 60.030 62.100 -0.056 0.000 1.018 86 T CB 1.545 70.379 68.868 -0.056 0.000 1.151 86 T HN 0.059 nan 8.240 nan 0.000 0.529 87 P HA 0.061 nan 4.420 nan 0.000 0.225 87 P C 0.398 177.685 177.300 -0.022 0.000 1.148 87 P CA 0.749 63.835 63.100 -0.022 0.000 0.779 87 P CB -0.154 31.536 31.700 -0.016 0.000 0.780 88 N N -1.888 116.796 118.700 -0.027 0.000 2.276 88 N HA 0.053 4.791 4.740 -0.002 0.000 0.212 88 N C -0.322 175.170 175.510 -0.030 0.000 1.127 88 N CA 0.122 53.157 53.050 -0.025 0.000 0.834 88 N CB -0.212 38.260 38.487 -0.024 0.000 1.014 88 N HN -0.138 nan 8.380 nan 0.000 0.491 89 S N 1.142 116.821 115.700 -0.035 0.000 3.900 89 S HA 0.007 4.476 4.470 -0.002 0.000 0.248 89 S C 1.102 175.686 174.600 -0.027 0.000 1.310 89 S CA -0.264 57.913 58.200 -0.039 0.000 0.915 89 S CB -0.249 62.922 63.200 -0.049 0.000 1.588 89 S HN 0.477 nan 8.310 nan 0.000 0.472 90 E N 1.476 121.662 120.200 -0.023 0.000 2.201 90 E HA 0.041 4.390 4.350 -0.002 0.000 0.193 90 E C -0.067 176.522 176.600 -0.019 0.000 0.957 90 E CA -0.067 56.322 56.400 -0.019 0.000 0.858 90 E CB -0.256 29.435 29.700 -0.015 0.000 0.816 90 E HN 0.487 nan 8.360 nan 0.000 0.475 91 N N 1.803 120.493 118.700 -0.016 0.000 2.416 91 N HA 0.037 4.776 4.740 -0.002 0.000 0.291 91 N C -0.067 175.437 175.510 -0.010 0.000 1.257 91 N CA -0.189 52.856 53.050 -0.009 0.000 1.043 91 N CB 0.661 39.146 38.487 -0.003 0.000 1.441 91 N HN 0.304 nan 8.380 nan 0.000 0.490 92 G N 1.884 110.669 108.800 -0.024 0.000 3.345 92 G HA2 0.290 4.249 3.960 -0.002 0.000 0.202 92 G HA3 0.290 4.249 3.960 -0.002 0.000 0.202 92 G C 0.328 175.212 174.900 -0.027 0.000 1.740 92 G CA -0.553 44.515 45.100 -0.054 0.000 0.806 92 G HN 0.458 nan 8.290 nan 0.000 0.718 93 I N 0.089 120.617 120.570 -0.070 0.000 2.754 93 I HA 0.252 4.420 4.170 -0.002 0.000 0.285 93 I C 1.149 177.322 176.117 0.094 0.000 1.166 93 I CA -0.680 60.613 61.300 -0.013 0.000 1.417 93 I CB 1.178 39.111 38.000 -0.111 0.000 1.382 93 I HN 0.409 nan 8.210 nan 0.000 0.588 94 c N 2.669 121.373 118.600 0.174 0.000 2.820 94 c HA 0.290 4.859 4.570 -0.002 0.000 0.323 94 c C 0.719 174.894 174.090 0.142 0.000 1.279 94 c CA -0.456 55.911 56.329 0.064 0.000 1.790 94 c CB -1.323 41.137 42.510 -0.082 0.000 2.328 94 c HN 0.801 nan 8.230 nan 0.000 0.579 95 Y N 4.655 125.067 120.300 0.188 0.000 2.326 95 Y HA 0.503 5.052 4.550 -0.002 0.000 0.337 95 Y C -2.112 173.945 175.900 0.261 0.000 1.023 95 Y CA -2.564 55.676 58.100 0.232 0.000 1.143 95 Y CB 0.953 39.597 38.460 0.306 0.000 1.183 95 Y HN 0.110 nan 8.280 nan 0.000 0.485 96 P HA 0.265 nan 4.420 nan 0.000 0.266 96 P C -0.187 177.253 177.300 0.234 0.000 1.195 96 P CA 0.591 63.753 63.100 0.102 0.000 0.768 96 P CB 1.133 32.810 31.700 -0.037 0.000 0.838 97 G N 1.278 110.198 108.800 0.201 0.000 2.317 97 G HA2 0.184 4.143 3.960 -0.002 0.000 0.293 97 G HA3 0.184 4.143 3.960 -0.002 0.000 0.293 97 G C -2.165 172.819 174.900 0.140 0.000 1.287 97 G CA -0.514 44.679 45.100 0.155 0.000 0.850 97 G HN 0.558 nan 8.290 nan 0.000 0.515 98 D N -0.507 119.934 120.400 0.068 0.000 2.217 98 D HA 0.539 5.178 4.640 -0.002 0.000 0.243 98 D C -1.228 175.123 176.300 0.084 0.000 1.054 98 D CA -0.491 53.550 54.000 0.068 0.000 0.838 98 D CB 1.655 42.463 40.800 0.014 0.000 1.162 98 D HN 0.205 nan 8.370 nan 0.000 0.472 99 F N 4.885 124.832 119.950 -0.004 0.000 2.303 99 F HA 0.309 4.835 4.527 -0.002 0.000 0.368 99 F C 0.006 175.818 175.800 0.019 0.000 1.105 99 F CA -1.069 56.921 58.000 -0.017 0.000 1.153 99 F CB 0.324 39.218 39.000 -0.176 0.000 1.362 99 F HN 0.213 nan 8.300 nan 0.000 0.511 100 I N 5.974 126.617 120.570 0.123 0.000 2.668 100 I HA -0.072 4.096 4.170 -0.002 0.000 0.285 100 I C 0.551 176.953 176.117 0.474 0.000 1.168 100 I CA 0.338 61.750 61.300 0.187 0.000 1.424 100 I CB -0.074 37.927 38.000 0.002 0.000 1.377 100 I HN 0.579 nan 8.210 nan 0.000 0.560 101 D N 4.204 124.845 120.400 0.401 0.000 2.772 101 D HA -0.308 4.331 4.640 -0.002 0.000 0.233 101 D C 0.944 177.575 176.300 0.552 0.000 1.143 101 D CA 0.621 54.895 54.000 0.458 0.000 0.700 101 D CB -1.048 40.030 40.800 0.464 0.000 1.076 101 D HN 0.687 nan 8.370 nan 0.000 0.430 102 Y N 0.889 121.328 120.300 0.233 0.000 2.165 102 Y HA -0.212 4.336 4.550 -0.003 0.000 0.286 102 Y C 2.015 177.809 175.900 -0.176 0.000 1.155 102 Y CA 2.396 60.402 58.100 -0.157 0.000 1.164 102 Y CB 0.026 38.279 38.460 -0.344 0.000 0.978 102 Y HN 0.005 nan 8.280 nan 0.000 0.513 103 E N 0.254 120.355 120.200 -0.165 0.000 2.077 103 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 103 E C 2.124 178.612 176.600 -0.187 0.000 0.989 103 E CA 1.558 57.803 56.400 -0.258 0.000 0.800 103 E CB -0.238 29.415 29.700 -0.078 0.000 0.746 103 E HN 0.467 nan 8.360 nan 0.000 0.452 104 E N 0.123 120.322 120.200 -0.002 0.000 2.077 104 E HA -0.156 4.192 4.350 -0.002 0.000 0.193 104 E C 2.099 178.651 176.600 -0.080 0.000 0.989 104 E CA 0.543 56.992 56.400 0.082 0.000 0.800 104 E CB -0.264 29.629 29.700 0.322 0.000 0.746 104 E HN 0.180 nan 8.360 nan 0.000 0.452 105 L N 1.471 122.507 121.223 -0.310 0.000 2.083 105 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 105 L C 2.211 178.751 176.870 -0.551 0.000 1.083 105 L CA 1.665 56.000 54.840 -0.843 0.000 0.752 105 L CB -0.248 41.090 42.059 -1.202 0.000 0.899 105 L HN -0.061 nan 8.230 nan 0.000 0.433 106 R N -0.700 119.483 120.500 -0.530 0.000 2.075 106 R HA -0.183 4.155 4.340 -0.002 0.000 0.232 106 R C 2.204 178.368 176.300 -0.228 0.000 1.126 106 R CA 1.362 57.213 56.100 -0.415 0.000 0.963 106 R CB -0.302 29.686 30.300 -0.520 0.000 0.858 106 R HN 0.355 nan 8.270 nan 0.000 0.435 107 E N 0.550 120.639 120.200 -0.185 0.000 2.110 107 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 107 E C 1.985 178.549 176.600 -0.060 0.000 0.988 107 E CA 1.279 57.626 56.400 -0.088 0.000 0.804 107 E CB 0.098 29.772 29.700 -0.044 0.000 0.745 107 E HN 0.148 nan 8.360 nan 0.000 0.458 108 Q N -0.227 119.519 119.800 -0.090 0.000 2.020 108 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 108 Q C 2.073 178.054 176.000 -0.031 0.000 0.982 108 Q CA 0.868 56.639 55.803 -0.053 0.000 0.838 108 Q CB -0.421 28.252 28.738 -0.108 0.000 0.899 108 Q HN 0.332 nan 8.270 nan 0.000 0.423 109 L N 0.920 122.108 121.223 -0.059 0.000 2.265 109 L HA -0.095 4.243 4.340 -0.002 0.000 0.215 109 L C 2.074 179.020 176.870 0.128 0.000 1.117 109 L CA 1.156 56.035 54.840 0.066 0.000 0.782 109 L CB -0.997 41.104 42.059 0.070 0.000 0.914 109 L HN 0.147 nan 8.230 nan 0.000 0.441 110 S N -0.101 115.627 115.700 0.047 0.000 2.442 110 S HA -0.094 4.375 4.470 -0.002 0.000 0.236 110 S C 1.652 176.287 174.600 0.059 0.000 1.007 110 S CA 1.243 59.479 58.200 0.059 0.000 0.965 110 S CB -0.047 63.159 63.200 0.011 0.000 0.773 110 S HN 0.639 nan 8.310 nan 0.000 0.504 111 S N 0.076 115.790 115.700 0.022 0.000 2.601 111 S HA 0.341 4.810 4.470 -0.002 0.000 0.244 111 S C -0.053 174.508 174.600 -0.065 0.000 1.001 111 S CA -0.558 57.613 58.200 -0.049 0.000 0.984 111 S CB 0.154 63.292 63.200 -0.103 0.000 0.842 111 S HN 0.049 nan 8.310 nan 0.000 0.474 112 V N 3.391 123.320 119.914 0.025 0.000 2.383 112 V HA 0.363 4.482 4.120 -0.002 0.000 0.275 112 V C 1.290 177.251 176.094 -0.222 0.000 1.036 112 V CA 0.054 62.348 62.300 -0.010 0.000 0.889 112 V CB 1.212 33.137 31.823 0.170 0.000 0.985 112 V HN 0.636 nan 8.190 nan 0.000 0.459 113 S N 2.823 118.299 115.700 -0.373 0.000 2.458 113 S HA 0.155 4.623 4.470 -0.002 0.000 0.223 113 S C 0.654 174.663 174.600 -0.985 0.000 1.019 113 S CA 0.372 58.211 58.200 -0.603 0.000 0.937 113 S CB 0.150 63.156 63.200 -0.324 0.000 0.788 113 S HN 1.074 nan 8.310 nan 0.000 0.511 114 S N 0.135 115.391 115.700 -0.739 0.000 2.611 114 S HA 0.695 5.164 4.470 -0.002 0.000 0.270 114 S C -1.356 173.143 174.600 -0.168 0.000 1.131 114 S CA -1.019 56.759 58.200 -0.703 0.000 0.826 114 S CB 0.881 63.851 63.200 -0.384 0.000 1.095 114 S HN 0.925 nan 8.310 nan 0.000 0.461 115 F N -1.104 118.878 119.950 0.054 0.000 2.741 115 F HA 0.872 5.397 4.527 -0.002 0.000 0.313 115 F C -1.323 174.628 175.800 0.253 0.000 1.153 115 F CA -1.219 56.898 58.000 0.195 0.000 0.931 115 F CB 0.680 39.867 39.000 0.311 0.000 1.335 115 F HN 0.923 nan 8.300 nan 0.000 0.460 116 E N 1.084 121.625 120.200 0.569 0.000 2.165 116 E HA 0.461 4.810 4.350 -0.002 0.000 0.266 116 E C -1.126 175.654 176.600 0.301 0.000 0.889 116 E CA -0.987 55.657 56.400 0.408 0.000 0.756 116 E CB 2.420 32.262 29.700 0.238 0.000 1.131 116 E HN 0.798 nan 8.360 nan 0.000 0.411 117 R N 4.682 125.302 120.500 0.200 0.000 2.216 117 R HA 0.325 4.663 4.340 -0.002 0.000 0.332 117 R C -1.185 175.179 176.300 0.106 0.000 1.056 117 R CA -0.369 55.650 56.100 -0.135 0.000 0.901 117 R CB 0.220 30.443 30.300 -0.128 0.000 1.039 117 R HN 0.625 nan 8.270 nan 0.000 0.456 118 F N 0.036 119.880 119.950 -0.175 0.000 2.620 118 F HA 0.453 4.978 4.527 -0.003 0.000 0.320 118 F C -0.695 174.865 175.800 -0.401 0.000 1.069 118 F CA -1.341 56.567 58.000 -0.153 0.000 0.953 118 F CB 1.293 40.201 39.000 -0.153 0.000 1.322 118 F HN 0.317 nan 8.300 nan 0.000 0.479 119 E N 2.455 122.349 120.200 -0.511 0.000 2.029 119 E HA 0.127 4.475 4.350 -0.002 0.000 0.276 119 E C 0.824 177.041 176.600 -0.639 0.000 1.163 119 E CA -0.065 55.812 56.400 -0.872 0.000 0.909 119 E CB 1.098 30.410 29.700 -0.647 0.000 1.046 119 E HN 0.795 nan 8.360 nan 0.000 0.406 120 I N 3.329 123.328 120.570 -0.951 0.000 2.286 120 I HA -0.105 4.064 4.170 -0.002 0.000 0.245 120 I C -0.000 175.545 176.117 -0.952 0.000 1.104 120 I CA 1.089 61.739 61.300 -1.083 0.000 1.397 120 I CB 0.402 37.613 38.000 -1.315 0.000 1.072 120 I HN 0.330 nan 8.210 nan 0.000 0.417 121 F N 1.785 121.501 119.950 -0.390 0.000 2.691 121 F HA 0.416 4.942 4.527 -0.003 0.000 0.371 121 F C -2.357 173.262 175.800 -0.302 0.000 1.159 121 F CA -2.235 55.568 58.000 -0.328 0.000 1.174 121 F CB 0.702 39.553 39.000 -0.250 0.000 1.419 121 F HN -0.156 nan 8.300 nan 0.000 0.514 122 P HA -0.085 nan 4.420 nan 0.000 0.260 122 P C 0.861 178.116 177.300 -0.075 0.000 1.172 122 P CA 0.321 63.343 63.100 -0.129 0.000 0.760 122 P CB 0.879 32.513 31.700 -0.111 0.000 0.773 123 K N 3.804 124.217 120.400 0.022 0.000 2.015 123 K HA -0.223 4.095 4.320 -0.002 0.000 0.216 123 K C 0.210 176.861 176.600 0.085 0.000 1.052 123 K CA 1.686 58.050 56.287 0.129 0.000 0.937 123 K CB -0.063 32.523 32.500 0.145 0.000 0.719 123 K HN 0.478 nan 8.250 nan 0.000 0.446 124 E N -0.059 120.162 120.200 0.035 0.000 2.127 124 E HA 0.046 4.395 4.350 -0.002 0.000 0.262 124 E C -0.385 176.199 176.600 -0.026 0.000 1.144 124 E CA -0.018 56.394 56.400 0.019 0.000 1.144 124 E CB 0.735 30.452 29.700 0.028 0.000 1.297 124 E HN 0.507 nan 8.360 nan 0.000 0.469 125 S N -1.721 113.933 115.700 -0.076 0.000 1.775 125 S HA -0.055 4.414 4.470 -0.002 0.000 0.162 125 S C 1.313 175.790 174.600 -0.206 0.000 0.678 125 S CA -0.134 58.004 58.200 -0.104 0.000 1.725 125 S CB -0.246 62.904 63.200 -0.084 0.000 1.064 125 S HN 0.148 nan 8.310 nan 0.000 0.410 126 S N 0.479 115.946 115.700 -0.389 0.000 2.439 126 S HA 0.281 4.750 4.470 -0.002 0.000 0.224 126 S C -0.169 173.872 174.600 -0.931 0.000 1.029 126 S CA 0.325 58.032 58.200 -0.821 0.000 0.946 126 S CB -0.265 62.156 63.200 -1.300 0.000 0.797 126 S HN 0.735 nan 8.310 nan 0.000 0.504 127 W N 1.743 123.007 121.300 -0.061 0.000 1.986 127 W HA 0.412 5.070 4.660 -0.003 0.000 0.287 127 W C -2.420 174.098 176.519 -0.001 0.000 0.866 127 W CA -1.893 55.422 57.345 -0.050 0.000 2.056 127 W CB 0.041 29.448 29.460 -0.089 0.000 2.290 127 W HN 0.116 nan 8.180 nan 0.000 0.396 128 P HA -0.175 nan 4.420 nan 0.000 0.215 128 P C 0.864 178.184 177.300 0.034 0.000 1.153 128 P CA 1.627 64.762 63.100 0.058 0.000 0.853 128 P CB 0.330 32.039 31.700 0.016 0.000 0.788 129 N N -1.118 117.598 118.700 0.027 0.000 2.279 129 N HA 0.060 4.798 4.740 -0.002 0.000 0.226 129 N C -0.082 175.143 175.510 -0.476 0.000 1.126 129 N CA 0.244 53.185 53.050 -0.182 0.000 0.846 129 N CB 0.073 38.422 38.487 -0.231 0.000 1.050 129 N HN 0.374 nan 8.380 nan 0.000 0.502 130 H N -0.361 118.658 119.070 -0.086 0.000 2.928 130 H HA 0.296 4.851 4.556 -0.003 0.000 0.371 130 H C -0.412 174.858 175.328 -0.097 0.000 1.186 130 H CA -0.634 55.308 56.048 -0.175 0.000 1.134 130 H CB 1.689 31.262 29.762 -0.315 0.000 1.824 130 H HN -0.069 nan 8.280 nan 0.000 0.554 131 N N 0.718 119.418 118.700 0.001 0.000 2.524 131 N HA 0.091 4.830 4.740 -0.002 0.000 0.283 131 N C 0.664 176.152 175.510 -0.037 0.000 1.142 131 N CA 0.174 53.209 53.050 -0.026 0.000 0.984 131 N CB 1.592 40.037 38.487 -0.071 0.000 1.155 131 N HN 0.706 nan 8.380 nan 0.000 0.467 132 T N -2.479 112.061 114.554 -0.024 0.000 3.209 132 T HA 0.076 4.424 4.350 -0.002 0.000 0.295 132 T C 0.438 175.119 174.700 -0.032 0.000 0.977 132 T CA -0.443 61.643 62.100 -0.022 0.000 0.922 132 T CB -0.451 68.460 68.868 0.072 0.000 1.152 132 T HN 0.464 nan 8.240 nan 0.000 0.527 133 N N 1.128 119.786 118.700 -0.071 0.000 2.322 133 N HA 0.256 4.994 4.740 -0.002 0.000 0.194 133 N C 0.989 176.406 175.510 -0.155 0.000 1.126 133 N CA -0.294 52.713 53.050 -0.073 0.000 0.845 133 N CB -0.195 38.259 38.487 -0.056 0.000 0.976 133 N HN 0.429 nan 8.380 nan 0.000 0.475 134 G N 0.502 109.134 108.800 -0.279 0.000 2.305 134 G HA2 0.378 4.336 3.960 -0.002 0.000 0.243 134 G HA3 0.378 4.336 3.960 -0.002 0.000 0.243 134 G C 0.092 174.769 174.900 -0.373 0.000 1.288 134 G CA 0.109 44.907 45.100 -0.502 0.000 0.901 134 G HN 0.296 nan 8.290 nan 0.000 0.516 135 V N -0.299 119.451 119.914 -0.274 0.000 3.158 135 V HA 0.982 5.101 4.120 -0.002 0.000 0.311 135 V C -0.139 176.007 176.094 0.087 0.000 1.181 135 V CA -0.603 61.691 62.300 -0.009 0.000 1.054 135 V CB 1.746 33.596 31.823 0.045 0.000 1.085 135 V HN 0.944 nan 8.190 nan 0.000 0.446 136 T N -0.832 113.886 114.554 0.273 0.000 2.923 136 T HA 0.681 5.030 4.350 -0.002 0.000 0.311 136 T C 0.613 175.448 174.700 0.225 0.000 1.183 136 T CA 0.284 62.577 62.100 0.320 0.000 1.020 136 T CB 1.758 71.004 68.868 0.632 0.000 1.165 136 T HN 1.620 nan 8.240 nan 0.000 0.482 137 A N 2.190 125.110 122.820 0.167 0.000 2.119 137 A HA 0.406 4.725 4.320 -0.002 0.000 0.217 137 A C 2.299 179.942 177.584 0.099 0.000 1.153 137 A CA 1.530 53.631 52.037 0.107 0.000 0.692 137 A CB -0.784 18.259 19.000 0.072 0.000 0.799 137 A HN 1.129 nan 8.150 nan 0.000 0.458 138 A N -1.666 121.235 122.820 0.135 0.000 2.066 138 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 138 A C 1.147 178.771 177.584 0.067 0.000 1.157 138 A CA 1.231 53.318 52.037 0.083 0.000 0.670 138 A CB -0.557 18.475 19.000 0.053 0.000 0.804 138 A HN 0.538 nan 8.150 nan 0.000 0.453 139 c N 1.419 120.072 118.600 0.088 0.000 3.094 139 c HA 0.484 5.052 4.570 -0.002 0.000 0.262 139 c C 0.956 175.071 174.090 0.042 0.000 1.459 139 c CA -0.721 55.596 56.329 -0.020 0.000 1.570 139 c CB -1.610 40.788 42.510 -0.187 0.000 2.056 139 c HN 0.574 nan 8.230 nan 0.000 0.499 140 S N 0.042 115.780 115.700 0.063 0.000 2.617 140 S HA 0.640 5.109 4.470 -0.002 0.000 0.269 140 S C -0.858 173.825 174.600 0.139 0.000 1.292 140 S CA 0.026 58.280 58.200 0.090 0.000 1.010 140 S CB 1.198 64.436 63.200 0.064 0.000 0.944 140 S HN 0.725 nan 8.310 nan 0.000 0.536 141 H N -0.210 118.869 119.070 0.014 0.000 2.947 141 H HA 0.309 4.863 4.556 -0.002 0.000 0.354 141 H C -0.764 174.571 175.328 0.012 0.000 1.085 141 H CA -0.178 55.876 56.048 0.010 0.000 1.253 141 H CB 0.851 30.620 29.762 0.012 0.000 1.757 141 H HN 0.962 nan 8.280 nan 0.000 0.523 142 E N 3.255 123.207 120.200 -0.415 0.000 2.513 142 E HA -0.232 4.116 4.350 -0.002 0.000 0.257 142 E C 0.752 177.285 176.600 -0.112 0.000 1.098 142 E CA 0.843 57.071 56.400 -0.287 0.000 0.752 142 E CB -1.440 28.093 29.700 -0.279 0.000 1.324 142 E HN 1.188 nan 8.360 nan 0.000 0.403 143 G N 0.020 108.780 108.800 -0.067 0.000 2.168 143 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.263 143 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.263 143 G C 0.122 175.020 174.900 -0.003 0.000 0.977 143 G CA 1.198 46.282 45.100 -0.026 0.000 0.659 143 G HN 0.295 nan 8.290 nan 0.000 0.533 144 K N 0.165 120.571 120.400 0.010 0.000 2.328 144 K HA 0.597 4.915 4.320 -0.002 0.000 0.246 144 K C 0.012 176.648 176.600 0.060 0.000 0.955 144 K CA -0.667 55.639 56.287 0.030 0.000 0.817 144 K CB 1.712 34.229 32.500 0.029 0.000 1.208 144 K HN 0.073 nan 8.250 nan 0.000 0.432 145 S N 0.991 116.726 115.700 0.059 0.000 2.549 145 S HA 0.117 4.586 4.470 -0.002 0.000 0.286 145 S C -0.062 174.601 174.600 0.105 0.000 1.314 145 S CA -0.086 58.164 58.200 0.083 0.000 1.062 145 S CB 0.749 63.989 63.200 0.067 0.000 0.865 145 S HN 0.581 nan 8.310 nan 0.000 0.498 146 S N 1.166 116.951 115.700 0.143 0.000 3.144 146 S HA 0.880 5.348 4.470 -0.002 0.000 0.325 146 S C -1.855 172.913 174.600 0.279 0.000 1.161 146 S CA -0.554 57.748 58.200 0.169 0.000 0.920 146 S CB 0.726 64.012 63.200 0.143 0.000 1.340 146 S HN 0.525 nan 8.310 nan 0.000 0.681 147 F N -0.073 119.880 119.950 0.004 0.000 2.741 147 F HA 0.565 5.091 4.527 -0.003 0.000 0.313 147 F C -1.673 174.089 175.800 -0.063 0.000 1.153 147 F CA -1.128 56.853 58.000 -0.031 0.000 0.931 147 F CB 0.465 39.535 39.000 0.116 0.000 1.335 147 F HN 0.656 nan 8.300 nan 0.000 0.460 148 Y N 3.230 123.137 120.300 -0.656 0.000 2.788 148 Y HA 0.097 4.645 4.550 -0.002 0.000 0.341 148 Y C 1.610 177.431 175.900 -0.131 0.000 1.258 148 Y CA 0.219 58.065 58.100 -0.423 0.000 1.503 148 Y CB 0.319 38.415 38.460 -0.608 0.000 1.325 148 Y HN 0.312 nan 8.280 nan 0.000 0.614 149 R N 1.176 121.710 120.500 0.058 0.000 2.161 149 R HA -0.019 4.320 4.340 -0.002 0.000 0.213 149 R C 0.418 176.733 176.300 0.024 0.000 1.055 149 R CA 0.652 56.759 56.100 0.010 0.000 0.996 149 R CB -0.206 30.039 30.300 -0.092 0.000 0.901 149 R HN 0.642 nan 8.270 nan 0.000 0.456 150 N N 0.247 118.976 118.700 0.047 0.000 2.280 150 N HA 0.164 4.903 4.740 -0.002 0.000 0.192 150 N C 0.131 175.717 175.510 0.127 0.000 1.109 150 N CA 0.214 53.314 53.050 0.082 0.000 0.855 150 N CB 0.918 39.409 38.487 0.005 0.000 0.974 150 N HN 0.106 nan 8.380 nan 0.000 0.482 151 L N 0.138 121.460 121.223 0.166 0.000 2.327 151 L HA 0.566 4.905 4.340 -0.002 0.000 0.258 151 L C -0.750 176.358 176.870 0.397 0.000 1.024 151 L CA -0.761 54.206 54.840 0.212 0.000 0.825 151 L CB 2.529 44.665 42.059 0.128 0.000 1.386 151 L HN -0.243 nan 8.230 nan 0.000 0.417 152 L N 0.700 122.121 121.223 0.331 0.000 2.385 152 L HA 0.387 4.725 4.340 -0.002 0.000 0.273 152 L C -1.438 175.512 176.870 0.133 0.000 0.990 152 L CA -0.376 54.619 54.840 0.260 0.000 0.821 152 L CB 2.586 44.710 42.059 0.108 0.000 1.279 152 L HN 0.579 nan 8.230 nan 0.000 0.412 153 W N 6.172 127.306 121.300 -0.276 0.000 2.357 153 W HA 0.376 5.034 4.660 -0.003 0.000 0.317 153 W C -1.019 175.321 176.519 -0.298 0.000 1.101 153 W CA -0.961 56.127 57.345 -0.429 0.000 1.380 153 W CB 0.441 29.366 29.460 -0.892 0.000 1.266 153 W HN 0.290 nan 8.180 nan 0.000 0.419 154 L N 7.026 128.328 121.223 0.131 0.000 2.305 154 L HA 0.414 4.753 4.340 -0.002 0.000 0.281 154 L C 1.000 178.041 176.870 0.286 0.000 1.085 154 L CA -0.035 54.798 54.840 -0.012 0.000 0.813 154 L CB 0.910 42.764 42.059 -0.343 0.000 1.157 154 L HN 0.370 nan 8.230 nan 0.000 0.436 155 T N -1.884 112.758 114.554 0.147 0.000 2.804 155 T HA 0.302 4.651 4.350 -0.002 0.000 0.290 155 T C -0.440 174.393 174.700 0.221 0.000 1.099 155 T CA -0.954 61.277 62.100 0.219 0.000 1.011 155 T CB 1.904 70.680 68.868 -0.153 0.000 1.291 155 T HN 0.529 nan 8.240 nan 0.000 0.523 156 E N 0.872 121.213 120.200 0.235 0.000 2.437 156 E HA 0.067 4.416 4.350 -0.002 0.000 0.263 156 E C -0.847 175.748 176.600 -0.008 0.000 1.030 156 E CA 0.070 56.563 56.400 0.155 0.000 0.934 156 E CB 0.584 30.346 29.700 0.103 0.000 0.943 156 E HN 0.718 nan 8.360 nan 0.000 0.444 157 K N 3.285 123.648 120.400 -0.060 0.000 2.579 157 K HA 0.127 4.445 4.320 -0.002 0.000 0.250 157 K C -0.998 175.559 176.600 -0.071 0.000 0.952 157 K CA -0.258 55.978 56.287 -0.085 0.000 0.857 157 K CB 0.421 32.843 32.500 -0.130 0.000 1.123 157 K HN 0.614 nan 8.250 nan 0.000 0.433 158 E N 2.398 122.566 120.200 -0.054 0.000 2.340 158 E HA -0.218 4.131 4.350 -0.002 0.000 0.240 158 E C 0.307 176.887 176.600 -0.032 0.000 1.154 158 E CA 0.536 56.910 56.400 -0.043 0.000 0.717 158 E CB -1.616 28.058 29.700 -0.044 0.000 1.250 158 E HN 1.161 nan 8.360 nan 0.000 0.386 159 G N -0.177 108.607 108.800 -0.027 0.000 2.203 159 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.263 159 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.263 159 G C -0.002 174.901 174.900 0.005 0.000 1.012 159 G CA 0.736 45.829 45.100 -0.012 0.000 0.749 159 G HN 0.732 nan 8.290 nan 0.000 0.512 160 S N -1.270 114.432 115.700 0.004 0.000 2.546 160 S HA 0.631 5.100 4.470 -0.002 0.000 0.272 160 S C -1.157 173.464 174.600 0.035 0.000 1.140 160 S CA -0.604 57.608 58.200 0.020 0.000 0.920 160 S CB 1.432 64.620 63.200 -0.021 0.000 1.083 160 S HN 0.990 nan 8.310 nan 0.000 0.476 161 Y N 5.162 125.443 120.300 -0.030 0.000 2.749 161 Y HA 0.457 5.005 4.550 -0.003 0.000 0.343 161 Y C -2.655 173.269 175.900 0.040 0.000 1.015 161 Y CA -2.012 56.096 58.100 0.013 0.000 1.270 161 Y CB 1.068 39.614 38.460 0.144 0.000 1.097 161 Y HN 0.480 nan 8.280 nan 0.000 0.571 162 P HA 0.013 nan 4.420 nan 0.000 0.270 162 P C -1.000 176.454 177.300 0.256 0.000 1.223 162 P CA -0.301 62.844 63.100 0.075 0.000 0.785 162 P CB 0.707 32.365 31.700 -0.069 0.000 0.923 163 K N 2.165 122.682 120.400 0.195 0.000 2.412 163 K HA 0.199 4.518 4.320 -0.002 0.000 0.281 163 K C -0.410 176.290 176.600 0.166 0.000 1.027 163 K CA -0.311 56.081 56.287 0.176 0.000 0.989 163 K CB -0.299 32.278 32.500 0.127 0.000 0.935 163 K HN 0.305 nan 8.250 nan 0.000 0.475 164 L N 1.540 122.838 121.223 0.124 0.000 2.334 164 L HA 0.647 4.985 4.340 -0.002 0.000 0.272 164 L C -0.879 176.038 176.870 0.078 0.000 1.020 164 L CA -0.423 54.477 54.840 0.100 0.000 0.812 164 L CB 1.581 43.619 42.059 -0.035 0.000 1.264 164 L HN 0.598 nan 8.230 nan 0.000 0.439 165 K N 2.032 122.488 120.400 0.094 0.000 2.656 165 K HA 0.431 4.750 4.320 -0.002 0.000 0.253 165 K C -1.819 174.824 176.600 0.071 0.000 1.002 165 K CA -0.411 55.929 56.287 0.088 0.000 0.880 165 K CB 1.067 33.614 32.500 0.078 0.000 1.232 165 K HN 0.860 nan 8.250 nan 0.000 0.456 166 N N 1.245 119.991 118.700 0.077 0.000 2.258 166 N HA 0.428 5.166 4.740 -0.002 0.000 0.299 166 N C -1.510 174.136 175.510 0.227 0.000 1.047 166 N CA -0.289 52.758 53.050 -0.006 0.000 0.814 166 N CB 2.400 40.606 38.487 -0.468 0.000 1.413 166 N HN 0.474 nan 8.380 nan 0.000 0.478 167 S N 1.004 116.893 115.700 0.314 0.000 2.648 167 S HA 0.592 5.061 4.470 -0.002 0.000 0.305 167 S C -1.566 173.325 174.600 0.485 0.000 1.094 167 S CA -0.445 57.987 58.200 0.387 0.000 0.983 167 S CB 1.695 65.009 63.200 0.190 0.000 1.101 167 S HN 0.515 nan 8.310 nan 0.000 0.514 168 Y N 0.749 121.168 120.300 0.198 0.000 2.358 168 Y HA 0.517 5.066 4.550 -0.002 0.000 0.324 168 Y C -1.699 174.222 175.900 0.035 0.000 1.123 168 Y CA -0.732 57.378 58.100 0.017 0.000 1.067 168 Y CB 0.622 38.951 38.460 -0.218 0.000 1.230 168 Y HN 0.391 nan 8.280 nan 0.000 0.429 169 V N 5.863 125.321 119.914 -0.760 0.000 2.407 169 V HA 0.244 4.362 4.120 -0.002 0.000 0.278 169 V C -0.110 175.382 176.094 -1.003 0.000 1.037 169 V CA -0.868 61.069 62.300 -0.605 0.000 0.900 169 V CB 1.271 32.908 31.823 -0.311 0.000 0.983 169 V HN 0.765 nan 8.190 nan 0.000 0.459 170 N N 4.590 122.945 118.700 -0.574 0.000 2.399 170 N HA 0.158 4.896 4.740 -0.002 0.000 0.259 170 N C 0.249 175.654 175.510 -0.174 0.000 1.160 170 N CA 0.152 53.028 53.050 -0.291 0.000 0.946 170 N CB 0.437 38.942 38.487 0.030 0.000 1.156 170 N HN 0.635 nan 8.380 nan 0.000 0.489 171 K N 2.475 122.772 120.400 -0.172 0.000 2.537 171 K HA 0.196 4.514 4.320 -0.002 0.000 0.206 171 K C 0.633 177.178 176.600 -0.093 0.000 1.041 171 K CA -0.319 55.899 56.287 -0.115 0.000 1.090 171 K CB 0.675 33.102 32.500 -0.122 0.000 0.833 171 K HN 0.288 nan 8.250 nan 0.000 0.493 172 K N -0.084 120.264 120.400 -0.087 0.000 2.432 172 K HA 0.026 4.345 4.320 -0.002 0.000 0.196 172 K C 1.090 177.661 176.600 -0.048 0.000 1.038 172 K CA 0.778 57.000 56.287 -0.108 0.000 0.986 172 K CB 0.279 32.688 32.500 -0.151 0.000 0.782 172 K HN 0.437 nan 8.250 nan 0.000 0.485 173 G N 1.856 110.642 108.800 -0.024 0.000 2.153 173 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.252 173 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.252 173 G C -0.137 174.773 174.900 0.017 0.000 0.994 173 G CA 0.773 45.870 45.100 -0.005 0.000 0.698 173 G HN 0.352 nan 8.290 nan 0.000 0.521 174 K N -0.630 119.791 120.400 0.034 0.000 2.555 174 K HA 0.398 4.716 4.320 -0.002 0.000 0.279 174 K C -0.393 176.266 176.600 0.099 0.000 0.986 174 K CA -1.022 55.303 56.287 0.062 0.000 0.880 174 K CB 1.684 34.224 32.500 0.067 0.000 1.474 174 K HN 0.199 nan 8.250 nan 0.000 0.433 175 E N 0.995 121.263 120.200 0.114 0.000 2.414 175 E HA 0.091 4.440 4.350 -0.002 0.000 0.263 175 E C -0.813 175.904 176.600 0.195 0.000 1.000 175 E CA -0.016 56.472 56.400 0.148 0.000 0.914 175 E CB 0.747 30.534 29.700 0.145 0.000 0.948 175 E HN 0.070 nan 8.360 nan 0.000 0.444 176 V N 4.537 124.591 119.914 0.232 0.000 2.378 176 V HA 0.118 4.237 4.120 -0.002 0.000 0.288 176 V C -0.515 175.743 176.094 0.274 0.000 1.016 176 V CA -0.814 61.660 62.300 0.290 0.000 0.840 176 V CB 1.295 33.345 31.823 0.378 0.000 0.994 176 V HN 0.465 nan 8.190 nan 0.000 0.431 177 L N 7.971 129.358 121.223 0.273 0.000 2.315 177 L HA 0.505 4.843 4.340 -0.002 0.000 0.283 177 L C -0.309 176.728 176.870 0.278 0.000 1.089 177 L CA 0.613 55.623 54.840 0.282 0.000 0.833 177 L CB 0.958 43.140 42.059 0.205 0.000 1.170 177 L HN 0.428 nan 8.230 nan 0.000 0.442 178 V N 6.620 126.731 119.914 0.327 0.000 2.459 178 V HA 0.538 4.657 4.120 -0.002 0.000 0.295 178 V C -0.087 176.283 176.094 0.459 0.000 1.029 178 V CA -0.568 61.939 62.300 0.344 0.000 0.874 178 V CB 1.578 33.651 31.823 0.417 0.000 0.985 178 V HN 0.641 nan 8.190 nan 0.000 0.438 179 L N 4.360 125.803 121.223 0.367 0.000 2.341 179 L HA 0.881 5.220 4.340 -0.002 0.000 0.267 179 L C -0.650 176.434 176.870 0.358 0.000 1.009 179 L CA -0.087 54.895 54.840 0.237 0.000 0.819 179 L CB 1.991 44.099 42.059 0.081 0.000 1.323 179 L HN 0.897 nan 8.230 nan 0.000 0.425 180 W N 0.341 121.695 121.300 0.090 0.000 2.937 180 W HA 0.858 5.517 4.660 -0.001 0.000 0.360 180 W C -0.917 175.583 176.519 -0.030 0.000 1.215 180 W CA -1.076 56.288 57.345 0.032 0.000 1.183 180 W CB 0.879 30.430 29.460 0.151 0.000 1.458 180 W HN 0.656 nan 8.180 nan 0.000 0.574 181 G N 0.865 109.713 108.800 0.080 0.000 2.680 181 G HA2 0.753 4.712 3.960 -0.002 0.000 0.290 181 G HA3 0.753 4.712 3.960 -0.002 0.000 0.290 181 G C -2.155 172.678 174.900 -0.111 0.000 1.355 181 G CA -1.111 43.877 45.100 -0.186 0.000 0.903 181 G HN 0.524 nan 8.290 nan 0.000 0.474 182 I N 1.224 121.671 120.570 -0.204 0.000 2.447 182 I HA 0.279 4.447 4.170 -0.002 0.000 0.287 182 I C -0.541 175.378 176.117 -0.329 0.000 1.023 182 I CA -0.675 60.480 61.300 -0.242 0.000 1.083 182 I CB 1.560 39.468 38.000 -0.153 0.000 1.245 182 I HN 0.586 nan 8.210 nan 0.000 0.434 183 H N 6.600 125.392 119.070 -0.464 0.000 2.502 183 H HA 0.349 4.904 4.556 -0.002 0.000 0.327 183 H C -1.032 174.077 175.328 -0.364 0.000 1.099 183 H CA -0.262 55.566 56.048 -0.366 0.000 1.323 183 H CB 1.002 30.584 29.762 -0.301 0.000 1.450 183 H HN 0.504 nan 8.280 nan 0.000 0.502 184 H N 6.013 124.694 119.070 -0.649 0.000 2.792 184 H HA 0.221 4.776 4.556 -0.002 0.000 0.298 184 H C -2.419 172.669 175.328 -0.401 0.000 1.042 184 H CA -1.724 54.104 56.048 -0.367 0.000 1.300 184 H CB 1.449 31.123 29.762 -0.147 0.000 1.431 184 H HN 0.501 nan 8.280 nan 0.000 0.496 185 P HA -0.009 nan 4.420 nan 0.000 0.270 185 P C -1.682 175.675 177.300 0.095 0.000 1.223 185 P CA -1.097 62.052 63.100 0.082 0.000 0.785 185 P CB 0.946 32.763 31.700 0.196 0.000 0.923 186 P HA -0.036 nan 4.420 nan 0.000 0.235 186 P C -0.443 176.901 177.300 0.074 0.000 1.177 186 P CA 1.167 64.321 63.100 0.090 0.000 0.785 186 P CB 0.383 32.141 31.700 0.096 0.000 0.885 187 N N -1.433 117.315 118.700 0.080 0.000 2.591 187 N HA 0.068 4.806 4.740 -0.002 0.000 0.263 187 N C 0.602 176.152 175.510 0.066 0.000 1.308 187 N CA -0.395 52.694 53.050 0.064 0.000 0.837 187 N CB 1.072 39.590 38.487 0.052 0.000 1.548 187 N HN -0.274 nan 8.380 nan 0.000 0.493 188 S N 0.222 115.955 115.700 0.054 0.000 2.399 188 S HA -0.242 4.227 4.470 -0.002 0.000 0.231 188 S C 1.589 176.215 174.600 0.043 0.000 1.022 188 S CA 1.093 59.324 58.200 0.052 0.000 0.983 188 S CB -0.302 62.923 63.200 0.042 0.000 0.803 188 S HN 0.711 nan 8.310 nan 0.000 0.480 189 K N 1.443 121.863 120.400 0.034 0.000 2.026 189 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 189 K C 2.388 178.996 176.600 0.013 0.000 1.048 189 K CA 1.690 57.989 56.287 0.020 0.000 0.929 189 K CB -0.323 32.188 32.500 0.017 0.000 0.713 189 K HN 0.634 nan 8.250 nan 0.000 0.439 190 E N 0.222 120.439 120.200 0.029 0.000 2.072 190 E HA -0.277 4.071 4.350 -0.002 0.000 0.191 190 E C 2.130 178.732 176.600 0.003 0.000 0.985 190 E CA 1.294 57.707 56.400 0.021 0.000 0.801 190 E CB -0.018 29.730 29.700 0.080 0.000 0.750 190 E HN 0.296 nan 8.360 nan 0.000 0.452 191 Q N 0.814 120.656 119.800 0.070 0.000 2.112 191 Q HA -0.239 4.099 4.340 -0.002 0.000 0.206 191 Q C 1.965 177.998 176.000 0.055 0.000 0.987 191 Q CA 2.215 58.097 55.803 0.131 0.000 0.858 191 Q CB -0.101 28.723 28.738 0.143 0.000 0.905 191 Q HN 0.386 nan 8.270 nan 0.000 0.420 192 Q N -0.635 119.178 119.800 0.021 0.000 2.083 192 Q HA -0.103 4.235 4.340 -0.002 0.000 0.198 192 Q C 1.890 177.862 176.000 -0.046 0.000 0.969 192 Q CA 1.156 56.961 55.803 0.003 0.000 0.838 192 Q CB -0.172 28.572 28.738 0.010 0.000 0.900 192 Q HN 0.463 nan 8.270 nan 0.000 0.436 193 N N 0.767 119.423 118.700 -0.073 0.000 2.166 193 N HA -0.137 4.601 4.740 -0.002 0.000 0.186 193 N C 1.443 176.839 175.510 -0.191 0.000 1.019 193 N CA 1.237 54.224 53.050 -0.105 0.000 0.856 193 N CB -0.038 38.394 38.487 -0.092 0.000 0.993 193 N HN 0.176 nan 8.380 nan 0.000 0.426 194 L N -1.854 119.161 121.223 -0.346 0.000 2.202 194 L HA 0.052 4.391 4.340 -0.002 0.000 0.205 194 L C 0.903 177.387 176.870 -0.642 0.000 1.083 194 L CA 0.661 55.112 54.840 -0.648 0.000 0.790 194 L CB -0.180 41.199 42.059 -1.133 0.000 0.942 194 L HN 0.185 nan 8.230 nan 0.000 0.452 195 Y N -1.401 118.880 120.300 -0.031 0.000 2.500 195 Y HA 0.158 4.707 4.550 -0.002 0.000 0.246 195 Y C 1.661 177.495 175.900 -0.111 0.000 1.146 195 Y CA -0.051 57.948 58.100 -0.168 0.000 1.230 195 Y CB 0.518 38.755 38.460 -0.371 0.000 1.214 195 Y HN 0.125 nan 8.280 nan 0.000 0.526 196 Q N 0.941 120.772 119.800 0.051 0.000 2.234 196 Q HA -0.347 3.991 4.340 -0.002 0.000 0.178 196 Q C -0.908 175.119 176.000 0.046 0.000 2.907 196 Q CA 2.063 57.898 55.803 0.053 0.000 0.208 196 Q CB -1.587 27.208 28.738 0.095 0.000 0.209 196 Q HN 0.619 nan 8.270 nan 0.000 0.389 197 N N 1.690 120.413 118.700 0.040 0.000 2.430 197 N HA 0.164 4.903 4.740 -0.002 0.000 0.265 197 N C 0.067 175.598 175.510 0.036 0.000 1.100 197 N CA 0.501 53.570 53.050 0.032 0.000 0.961 197 N CB 0.932 39.431 38.487 0.019 0.000 1.075 197 N HN 0.302 nan 8.380 nan 0.000 0.478 198 E N 1.272 121.496 120.200 0.040 0.000 2.077 198 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 198 E C -0.194 176.433 176.600 0.044 0.000 0.989 198 E CA 0.870 57.297 56.400 0.045 0.000 0.800 198 E CB 0.094 29.817 29.700 0.039 0.000 0.746 198 E HN 0.521 nan 8.360 nan 0.000 0.452 199 N N 0.836 119.562 118.700 0.044 0.000 2.955 199 N HA 0.290 5.028 4.740 -0.002 0.000 0.242 199 N C -1.045 174.507 175.510 0.070 0.000 1.123 199 N CA -0.046 53.036 53.050 0.053 0.000 0.949 199 N CB 1.483 40.002 38.487 0.053 0.000 1.214 199 N HN 0.013 nan 8.380 nan 0.000 0.504 200 A N 1.721 124.559 122.820 0.030 0.000 2.256 200 A HA 0.772 5.090 4.320 -0.002 0.000 0.318 200 A C -0.797 176.830 177.584 0.072 0.000 1.103 200 A CA -0.394 51.632 52.037 -0.019 0.000 0.860 200 A CB 0.711 19.591 19.000 -0.201 0.000 1.182 200 A HN 0.576 nan 8.150 nan 0.000 0.501 201 Y N -2.900 117.356 120.300 -0.073 0.000 2.624 201 Y HA 0.689 5.238 4.550 -0.002 0.000 0.334 201 Y C -1.456 174.430 175.900 -0.023 0.000 1.155 201 Y CA -1.359 56.721 58.100 -0.033 0.000 1.046 201 Y CB 0.854 39.305 38.460 -0.015 0.000 1.316 201 Y HN 0.498 nan 8.280 nan 0.000 0.457 202 V N 1.983 121.962 119.914 0.108 0.000 2.709 202 V HA 0.714 4.833 4.120 -0.002 0.000 0.308 202 V C -0.914 175.367 176.094 0.311 0.000 1.062 202 V CA -0.532 61.804 62.300 0.061 0.000 0.901 202 V CB 1.822 33.656 31.823 0.017 0.000 1.003 202 V HN 0.896 nan 8.190 nan 0.000 0.425 203 S N 3.091 118.898 115.700 0.177 0.000 2.538 203 S HA 0.859 5.328 4.470 -0.002 0.000 0.288 203 S C -1.389 173.162 174.600 -0.082 0.000 1.108 203 S CA -0.421 57.854 58.200 0.125 0.000 0.971 203 S CB 1.728 65.015 63.200 0.145 0.000 1.041 203 S HN 0.534 nan 8.310 nan 0.000 0.483 204 V N 4.986 124.828 119.914 -0.120 0.000 2.569 204 V HA 0.717 4.836 4.120 -0.002 0.000 0.301 204 V C -0.523 175.494 176.094 -0.128 0.000 1.044 204 V CA -0.588 61.441 62.300 -0.452 0.000 0.874 204 V CB 1.455 32.752 31.823 -0.877 0.000 1.002 204 V HN 0.923 nan 8.190 nan 0.000 0.424 205 V N 1.825 121.650 119.914 -0.148 0.000 2.971 205 V HA 1.043 5.162 4.120 -0.002 0.000 0.309 205 V C -0.315 175.793 176.094 0.024 0.000 1.130 205 V CA -0.028 62.272 62.300 0.000 0.000 0.964 205 V CB 1.967 33.772 31.823 -0.031 0.000 1.029 205 V HN 0.975 nan 8.190 nan 0.000 0.427 206 T N -0.724 113.885 114.554 0.092 0.000 2.618 206 T HA 0.449 4.798 4.350 -0.002 0.000 0.286 206 T C 0.781 175.523 174.700 0.070 0.000 1.027 206 T CA 0.218 62.369 62.100 0.085 0.000 1.063 206 T CB 1.126 70.067 68.868 0.121 0.000 1.440 206 T HN 0.694 nan 8.240 nan 0.000 0.505 207 S N 0.833 116.572 115.700 0.066 0.000 2.481 207 S HA 0.039 4.508 4.470 -0.002 0.000 0.231 207 S C 1.303 175.935 174.600 0.053 0.000 0.996 207 S CA 1.091 59.319 58.200 0.047 0.000 0.942 207 S CB -0.751 62.473 63.200 0.040 0.000 0.768 207 S HN 0.848 nan 8.310 nan 0.000 0.520 208 N N -1.354 117.398 118.700 0.086 0.000 2.184 208 N HA 0.141 4.880 4.740 -0.002 0.000 0.234 208 N C -0.602 174.986 175.510 0.131 0.000 1.282 208 N CA -0.397 52.704 53.050 0.085 0.000 0.877 208 N CB 0.329 38.868 38.487 0.086 0.000 1.184 208 N HN 0.260 nan 8.380 nan 0.000 0.510 209 Y N 1.367 121.668 120.300 0.002 0.000 2.425 209 Y HA 0.550 5.099 4.550 -0.002 0.000 0.344 209 Y C -1.613 174.268 175.900 -0.032 0.000 0.969 209 Y CA -1.059 57.040 58.100 -0.002 0.000 1.052 209 Y CB 1.847 40.325 38.460 0.030 0.000 1.215 209 Y HN 0.052 nan 8.280 nan 0.000 0.451 210 N N 4.861 123.217 118.700 -0.575 0.000 2.655 210 N HA 0.320 5.059 4.740 -0.002 0.000 0.277 210 N C -2.037 173.144 175.510 -0.550 0.000 1.177 210 N CA -0.528 52.288 53.050 -0.390 0.000 0.882 210 N CB 1.153 39.507 38.487 -0.222 0.000 1.481 210 N HN 0.881 nan 8.380 nan 0.000 0.547 211 R N 2.065 122.284 120.500 -0.469 0.000 2.626 211 R HA 0.523 4.862 4.340 -0.002 0.000 0.274 211 R C -1.442 174.538 176.300 -0.533 0.000 1.031 211 R CA -0.733 55.042 56.100 -0.541 0.000 0.898 211 R CB 1.715 31.636 30.300 -0.632 0.000 1.222 211 R HN 0.514 nan 8.270 nan 0.000 0.455 212 R N 3.628 123.734 120.500 -0.658 0.000 2.637 212 R HA 0.464 4.802 4.340 -0.002 0.000 0.291 212 R C -1.567 174.326 176.300 -0.677 0.000 0.963 212 R CA -0.424 55.407 56.100 -0.449 0.000 0.901 212 R CB 0.964 31.136 30.300 -0.214 0.000 1.160 212 R HN 0.394 nan 8.270 nan 0.000 0.457 213 F N 1.085 121.028 119.950 -0.011 0.000 2.507 213 F HA 0.406 4.931 4.527 -0.002 0.000 0.325 213 F C -0.084 175.736 175.800 0.033 0.000 1.116 213 F CA -0.680 57.315 58.000 -0.008 0.000 0.930 213 F CB 2.554 41.524 39.000 -0.050 0.000 1.146 213 F HN 0.270 nan 8.300 nan 0.000 0.447 214 T N 3.492 118.170 114.554 0.207 0.000 2.807 214 T HA 0.482 4.831 4.350 -0.002 0.000 0.279 214 T C -2.726 172.086 174.700 0.186 0.000 0.993 214 T CA -1.635 60.556 62.100 0.152 0.000 0.970 214 T CB 1.854 70.782 68.868 0.100 0.000 0.950 214 T HN 0.145 nan 8.240 nan 0.000 0.441 215 P HA 0.250 nan 4.420 nan 0.000 0.271 215 P C -0.624 176.816 177.300 0.235 0.000 1.216 215 P CA -0.388 62.789 63.100 0.130 0.000 0.776 215 P CB 0.516 32.205 31.700 -0.018 0.000 0.881 216 E N 2.647 123.072 120.200 0.375 0.000 2.207 216 E HA 0.310 4.659 4.350 -0.002 0.000 0.250 216 E C -0.643 176.032 176.600 0.126 0.000 0.890 216 E CA -0.614 55.875 56.400 0.148 0.000 0.749 216 E CB 0.747 30.466 29.700 0.032 0.000 1.193 216 E HN 0.287 nan 8.360 nan 0.000 0.423 217 I N 2.756 123.385 120.570 0.098 0.000 2.371 217 I HA 0.468 4.636 4.170 -0.002 0.000 0.290 217 I C 0.105 176.255 176.117 0.054 0.000 1.028 217 I CA 0.086 61.434 61.300 0.081 0.000 1.345 217 I CB 1.331 39.378 38.000 0.077 0.000 1.407 217 I HN 0.565 nan 8.210 nan 0.000 0.501 218 A N 4.681 127.531 122.820 0.049 0.000 2.590 218 A HA 0.467 4.786 4.320 -0.002 0.000 0.294 218 A C -0.890 176.716 177.584 0.038 0.000 1.046 218 A CA -0.794 51.264 52.037 0.036 0.000 0.684 218 A CB 0.742 19.756 19.000 0.023 0.000 1.279 218 A HN 0.618 nan 8.150 nan 0.000 0.415 219 E N 0.858 121.078 120.200 0.033 0.000 2.360 219 E HA 0.501 4.850 4.350 -0.002 0.000 0.269 219 E C -0.195 176.422 176.600 0.027 0.000 1.022 219 E CA -0.032 56.388 56.400 0.034 0.000 0.887 219 E CB 0.476 30.193 29.700 0.029 0.000 0.990 219 E HN 0.527 nan 8.360 nan 0.000 0.426 220 R N 3.657 124.174 120.500 0.029 0.000 2.799 220 R HA 0.430 4.769 4.340 -0.002 0.000 0.270 220 R C -2.579 173.733 176.300 0.019 0.000 1.010 220 R CA -2.145 53.968 56.100 0.021 0.000 0.916 220 R CB 0.909 31.222 30.300 0.021 0.000 1.228 220 R HN 0.438 nan 8.270 nan 0.000 0.469 221 P HA 0.037 nan 4.420 nan 0.000 0.269 221 P C -0.963 176.341 177.300 0.007 0.000 1.209 221 P CA -0.111 62.995 63.100 0.010 0.000 0.776 221 P CB 0.516 32.221 31.700 0.007 0.000 0.876 222 K N 1.272 121.675 120.400 0.004 0.000 2.322 222 K HA 0.367 4.686 4.320 -0.002 0.000 0.283 222 K C -0.700 175.892 176.600 -0.014 0.000 1.042 222 K CA -0.481 55.803 56.287 -0.004 0.000 0.958 222 K CB 0.653 33.153 32.500 -0.000 0.000 0.984 222 K HN 0.167 nan 8.250 nan 0.000 0.473 223 V N 4.125 124.019 119.914 -0.033 0.000 2.487 223 V HA 0.288 4.407 4.120 -0.002 0.000 0.298 223 V C 0.284 176.341 176.094 -0.061 0.000 1.028 223 V CA -0.912 61.367 62.300 -0.036 0.000 0.860 223 V CB 1.275 33.081 31.823 -0.029 0.000 0.991 223 V HN 0.847 nan 8.190 nan 0.000 0.427 224 R N 2.593 123.069 120.500 -0.041 0.000 3.525 224 R HA -0.221 4.117 4.340 -0.002 0.000 0.276 224 R C 0.422 176.692 176.300 -0.049 0.000 1.116 224 R CA 0.886 56.961 56.100 -0.042 0.000 0.745 224 R CB -1.263 29.005 30.300 -0.053 0.000 1.185 224 R HN 1.056 nan 8.270 nan 0.000 0.454 225 D N -0.770 119.610 120.400 -0.034 0.000 2.981 225 D HA -0.156 4.483 4.640 -0.002 0.000 0.223 225 D C -0.881 175.402 176.300 -0.029 0.000 1.151 225 D CA 1.686 55.674 54.000 -0.020 0.000 0.827 225 D CB -0.066 40.732 40.800 -0.004 0.000 1.101 225 D HN 0.398 nan 8.370 nan 0.000 0.426 226 Q N -0.960 118.799 119.800 -0.068 0.000 2.337 226 Q HA 0.716 5.054 4.340 -0.002 0.000 0.270 226 Q C 0.523 176.504 176.000 -0.031 0.000 1.043 226 Q CA 0.064 55.819 55.803 -0.079 0.000 0.794 226 Q CB 1.763 30.315 28.738 -0.310 0.000 1.281 226 Q HN 0.101 nan 8.270 nan 0.000 0.446 227 A N 1.940 124.782 122.820 0.036 0.000 2.147 227 A HA 0.297 4.616 4.320 -0.002 0.000 0.211 227 A C 0.982 178.622 177.584 0.092 0.000 1.160 227 A CA 0.812 52.881 52.037 0.052 0.000 0.781 227 A CB 0.054 19.090 19.000 0.061 0.000 0.842 227 A HN 0.649 nan 8.150 nan 0.000 0.475 228 G N -0.389 108.509 108.800 0.164 0.000 2.599 228 G HA2 0.501 4.460 3.960 -0.002 0.000 0.264 228 G HA3 0.501 4.460 3.960 -0.002 0.000 0.264 228 G C -0.167 174.904 174.900 0.285 0.000 1.200 228 G CA -0.449 44.826 45.100 0.292 0.000 0.896 228 G HN 0.235 nan 8.290 nan 0.000 0.536 229 R N -0.684 120.015 120.500 0.332 0.000 2.774 229 R HA 0.520 4.859 4.340 -0.002 0.000 0.272 229 R C -1.171 175.325 176.300 0.326 0.000 1.000 229 R CA -0.835 55.455 56.100 0.315 0.000 0.906 229 R CB 2.151 32.523 30.300 0.121 0.000 1.227 229 R HN 0.569 nan 8.270 nan 0.000 0.468 230 M N 1.819 121.565 119.600 0.245 0.000 2.213 230 M HA 0.382 4.860 4.480 -0.002 0.000 0.286 230 M C -1.414 174.620 176.300 -0.443 0.000 1.008 230 M CA -0.609 54.616 55.300 -0.125 0.000 0.937 230 M CB 1.897 34.359 32.600 -0.231 0.000 1.600 230 M HN 0.329 nan 8.290 nan 0.000 0.450 231 N N 3.154 121.609 118.700 -0.408 0.000 2.430 231 N HA 0.442 5.181 4.740 -0.002 0.000 0.292 231 N C -1.858 173.107 175.510 -0.909 0.000 1.051 231 N CA -0.104 52.645 53.050 -0.502 0.000 0.917 231 N CB 1.119 39.534 38.487 -0.120 0.000 1.164 231 N HN 0.427 nan 8.380 nan 0.000 0.484 232 Y N 1.431 121.289 120.300 -0.735 0.000 2.360 232 Y HA 0.465 5.014 4.550 -0.002 0.000 0.337 232 Y C -0.390 174.763 175.900 -1.244 0.000 1.039 232 Y CA -0.646 56.873 58.100 -0.969 0.000 1.109 232 Y CB 0.914 38.620 38.460 -1.256 0.000 1.201 232 Y HN 0.394 nan 8.280 nan 0.000 0.458 233 Y N 1.559 121.389 120.300 -0.784 0.000 2.605 233 Y HA 0.575 5.124 4.550 -0.002 0.000 0.343 233 Y C -0.624 174.662 175.900 -1.022 0.000 1.036 233 Y CA -1.765 55.825 58.100 -0.850 0.000 1.065 233 Y CB 2.054 39.902 38.460 -1.021 0.000 1.288 233 Y HN 0.693 nan 8.280 nan 0.000 0.481 234 W N -0.493 120.430 121.300 -0.628 0.000 3.074 234 W HA 0.752 5.411 4.660 -0.001 0.000 0.332 234 W C -1.965 174.472 176.519 -0.137 0.000 1.253 234 W CA -1.040 56.081 57.345 -0.373 0.000 1.180 234 W CB 1.510 30.928 29.460 -0.071 0.000 1.445 234 W HN 0.632 nan 8.180 nan 0.000 0.573 235 T N 0.924 115.565 114.554 0.144 0.000 2.802 235 T HA 0.545 4.894 4.350 -0.002 0.000 0.311 235 T C -1.811 173.042 174.700 0.254 0.000 1.405 235 T CA -0.660 61.396 62.100 -0.074 0.000 1.016 235 T CB 1.412 69.999 68.868 -0.468 0.000 1.352 235 T HN 0.452 nan 8.240 nan 0.000 0.498 236 L N 3.458 124.809 121.223 0.213 0.000 2.265 236 L HA 0.554 4.892 4.340 -0.002 0.000 0.289 236 L C -0.544 176.437 176.870 0.185 0.000 1.033 236 L CA -0.982 54.009 54.840 0.252 0.000 0.814 236 L CB 1.325 43.543 42.059 0.265 0.000 1.203 236 L HN 0.455 nan 8.230 nan 0.000 0.423 237 L N 5.253 126.597 121.223 0.201 0.000 2.278 237 L HA 0.265 4.603 4.340 -0.002 0.000 0.287 237 L C 0.237 177.202 176.870 0.158 0.000 1.072 237 L CA 0.099 55.047 54.840 0.180 0.000 0.819 237 L CB 0.332 42.529 42.059 0.231 0.000 1.176 237 L HN 0.420 nan 8.230 nan 0.000 0.435 238 K N 5.798 126.271 120.400 0.122 0.000 2.319 238 K HA 0.198 4.517 4.320 -0.002 0.000 0.265 238 K C -2.252 174.395 176.600 0.079 0.000 1.000 238 K CA -1.422 54.923 56.287 0.098 0.000 0.943 238 K CB 0.027 32.575 32.500 0.080 0.000 0.950 238 K HN 0.452 nan 8.250 nan 0.000 0.485 239 P HA -0.084 nan 4.420 nan 0.000 0.263 239 P C 0.509 177.819 177.300 0.016 0.000 1.195 239 P CA 0.994 64.117 63.100 0.038 0.000 0.762 239 P CB 0.495 32.215 31.700 0.033 0.000 0.799 240 G N 1.919 110.712 108.800 -0.011 0.000 2.253 240 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.251 240 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.251 240 G C 0.375 175.255 174.900 -0.032 0.000 0.998 240 G CA 0.169 45.250 45.100 -0.031 0.000 0.621 240 G HN 0.589 nan 8.290 nan 0.000 0.524 241 D N 0.654 121.050 120.400 -0.005 0.000 2.377 241 D HA 0.624 5.262 4.640 -0.002 0.000 0.245 241 D C 0.410 176.702 176.300 -0.013 0.000 1.196 241 D CA 0.619 54.623 54.000 0.007 0.000 0.962 241 D CB 0.821 41.647 40.800 0.044 0.000 1.127 241 D HN 0.089 nan 8.370 nan 0.000 0.471 242 T N 1.172 115.731 114.554 0.008 0.000 2.856 242 T HA 0.505 4.854 4.350 -0.002 0.000 0.283 242 T C -0.337 174.409 174.700 0.077 0.000 1.008 242 T CA -0.541 61.569 62.100 0.015 0.000 0.997 242 T CB 0.930 69.801 68.868 0.005 0.000 0.992 242 T HN 0.295 nan 8.240 nan 0.000 0.454 243 I N 3.299 123.958 120.570 0.147 0.000 2.433 243 I HA 0.575 4.744 4.170 -0.002 0.000 0.292 243 I C -1.307 174.927 176.117 0.196 0.000 1.001 243 I CA -1.150 60.241 61.300 0.151 0.000 1.119 243 I CB 0.717 38.856 38.000 0.232 0.000 1.289 243 I HN 0.592 nan 8.210 nan 0.000 0.438 244 I N 7.494 128.090 120.570 0.044 0.000 2.406 244 I HA 0.341 4.510 4.170 -0.002 0.000 0.290 244 I C -1.153 174.908 176.117 -0.094 0.000 0.999 244 I CA -0.483 60.865 61.300 0.081 0.000 1.124 244 I CB 1.454 39.484 38.000 0.050 0.000 1.289 244 I HN 0.380 nan 8.210 nan 0.000 0.441 245 F N 4.432 124.390 119.950 0.013 0.000 2.436 245 F HA 0.467 4.993 4.527 -0.002 0.000 0.340 245 F C 0.312 176.080 175.800 -0.054 0.000 1.113 245 F CA -0.449 57.502 58.000 -0.082 0.000 1.022 245 F CB 1.514 40.437 39.000 -0.129 0.000 1.128 245 F HN 0.420 nan 8.300 nan 0.000 0.466 246 E N 2.620 122.858 120.200 0.063 0.000 2.275 246 E HA 0.817 5.165 4.350 -0.002 0.000 0.270 246 E C -1.791 174.761 176.600 -0.080 0.000 0.882 246 E CA -0.737 55.686 56.400 0.040 0.000 0.758 246 E CB 1.957 31.712 29.700 0.092 0.000 1.195 246 E HN 0.779 nan 8.360 nan 0.000 0.419 247 A N 3.233 125.951 122.820 -0.170 0.000 2.586 247 A HA 0.406 4.725 4.320 -0.002 0.000 0.291 247 A C -1.462 175.981 177.584 -0.235 0.000 1.062 247 A CA -0.670 51.139 52.037 -0.380 0.000 0.666 247 A CB 1.177 20.023 19.000 -0.256 0.000 1.281 247 A HN 0.719 nan 8.150 nan 0.000 0.421 248 N N -0.040 118.441 118.700 -0.366 0.000 2.377 248 N HA 0.509 5.248 4.740 -0.002 0.000 0.259 248 N C -0.001 175.190 175.510 -0.532 0.000 1.332 248 N CA 0.385 53.374 53.050 -0.102 0.000 0.877 248 N CB 1.054 39.487 38.487 -0.090 0.000 1.299 248 N HN 2.018 nan 8.380 nan 0.000 0.501 249 G N -0.132 108.213 108.800 -0.758 0.000 2.350 249 G HA2 0.136 4.094 3.960 -0.002 0.000 0.305 249 G HA3 0.136 4.094 3.960 -0.002 0.000 0.305 249 G C -0.458 173.873 174.900 -0.949 0.000 1.479 249 G CA -0.440 43.925 45.100 -1.225 0.000 0.949 249 G HN 0.048 nan 8.290 nan 0.000 0.651 250 N N -2.342 115.396 118.700 -1.603 0.000 2.900 250 N HA -0.213 4.526 4.740 -0.002 0.000 0.240 250 N C 0.614 175.820 175.510 -0.508 0.000 0.953 250 N CA 1.453 53.861 53.050 -1.070 0.000 0.950 250 N CB -0.602 37.461 38.487 -0.706 0.000 1.102 250 N HN 1.033 nan 8.380 nan 0.000 0.593 251 L N 2.575 123.570 121.223 -0.380 0.000 2.360 251 L HA 0.294 4.633 4.340 -0.002 0.000 0.276 251 L C 0.072 176.812 176.870 -0.216 0.000 1.121 251 L CA 0.071 54.760 54.840 -0.252 0.000 0.845 251 L CB 0.432 42.344 42.059 -0.244 0.000 1.143 251 L HN -0.007 nan 8.230 nan 0.000 0.452 252 I N 6.528 126.994 120.570 -0.174 0.000 2.313 252 I HA 0.312 4.481 4.170 -0.002 0.000 0.286 252 I C 0.723 176.799 176.117 -0.069 0.000 1.091 252 I CA -0.366 60.854 61.300 -0.134 0.000 1.216 252 I CB -0.003 37.913 38.000 -0.139 0.000 1.434 252 I HN 0.772 nan 8.210 nan 0.000 0.487 253 A N 9.120 131.811 122.820 -0.215 0.000 2.445 253 A HA 0.475 4.794 4.320 -0.002 0.000 0.242 253 A C -2.292 175.249 177.584 -0.070 0.000 1.075 253 A CA -0.723 51.133 52.037 -0.302 0.000 0.777 253 A CB -0.377 18.203 19.000 -0.700 0.000 1.013 253 A HN 0.390 nan 8.150 nan 0.000 0.493 254 P HA 0.269 nan 4.420 nan 0.000 0.275 254 P C 0.374 177.761 177.300 0.145 0.000 1.227 254 P CA -0.127 63.007 63.100 0.056 0.000 0.781 254 P CB 0.963 32.678 31.700 0.024 0.000 0.906 255 M N 2.137 121.782 119.600 0.075 0.000 2.724 255 M HA 0.227 4.706 4.480 -0.002 0.000 0.231 255 M C -0.647 175.467 176.300 -0.309 0.000 1.568 255 M CA 0.684 56.004 55.300 0.034 0.000 1.153 255 M CB 0.630 33.347 32.600 0.195 0.000 1.345 255 M HN 0.122 nan 8.290 nan 0.000 0.555 256 Y N 0.659 120.780 120.300 -0.298 0.000 2.377 256 Y HA 0.730 5.279 4.550 -0.002 0.000 0.339 256 Y C -0.104 175.328 175.900 -0.780 0.000 1.011 256 Y CA -0.869 56.890 58.100 -0.570 0.000 1.093 256 Y CB 1.648 39.802 38.460 -0.510 0.000 1.201 256 Y HN 0.225 nan 8.280 nan 0.000 0.455 257 A N 2.329 124.508 122.820 -1.069 0.000 2.389 257 A HA 0.914 5.233 4.320 -0.002 0.000 0.293 257 A C -1.938 174.958 177.584 -1.147 0.000 1.186 257 A CA -0.671 50.781 52.037 -0.975 0.000 0.828 257 A CB 0.961 19.404 19.000 -0.927 0.000 1.369 257 A HN 0.538 nan 8.150 nan 0.000 0.446 258 F N -0.192 119.594 119.950 -0.274 0.000 2.507 258 F HA 0.601 5.127 4.527 -0.002 0.000 0.328 258 F C 0.548 176.422 175.800 0.123 0.000 1.136 258 F CA -0.492 57.386 58.000 -0.204 0.000 0.930 258 F CB 2.021 40.652 39.000 -0.615 0.000 1.166 258 F HN 0.634 nan 8.300 nan 0.000 0.436 259 A N 5.400 128.468 122.820 0.414 0.000 2.310 259 A HA 0.691 5.009 4.320 -0.002 0.000 0.300 259 A C -0.483 177.286 177.584 0.308 0.000 1.269 259 A CA -0.449 51.773 52.037 0.307 0.000 0.909 259 A CB -0.074 19.013 19.000 0.145 0.000 1.144 259 A HN 0.800 nan 8.150 nan 0.000 0.540 260 L N 2.615 123.999 121.223 0.268 0.000 2.334 260 L HA 0.605 4.943 4.340 -0.002 0.000 0.277 260 L C 0.064 177.020 176.870 0.143 0.000 1.075 260 L CA -0.730 54.262 54.840 0.253 0.000 0.804 260 L CB 0.939 43.129 42.059 0.218 0.000 1.174 260 L HN 0.622 nan 8.230 nan 0.000 0.438 261 R N 2.369 122.923 120.500 0.091 0.000 2.494 261 R HA 0.493 4.831 4.340 -0.002 0.000 0.305 261 R C -0.760 175.509 176.300 -0.051 0.000 0.959 261 R CA -0.758 55.348 56.100 0.010 0.000 0.864 261 R CB 1.327 31.616 30.300 -0.019 0.000 1.159 261 R HN 0.374 nan 8.270 nan 0.000 0.446 262 R N 0.805 121.264 120.500 -0.069 0.000 2.500 262 R HA 0.753 5.092 4.340 -0.002 0.000 0.277 262 R C 0.253 176.423 176.300 -0.218 0.000 1.026 262 R CA -0.657 55.353 56.100 -0.149 0.000 1.058 262 R CB 1.633 31.831 30.300 -0.169 0.000 1.078 262 R HN 0.825 nan 8.270 nan 0.000 0.509 263 G N 0.528 109.134 108.800 -0.325 0.000 2.721 263 G HA2 0.674 4.633 3.960 -0.002 0.000 0.296 263 G HA3 0.674 4.633 3.960 -0.002 0.000 0.296 263 G C -1.605 172.987 174.900 -0.513 0.000 1.383 263 G CA -0.501 44.421 45.100 -0.296 0.000 0.788 263 G HN 0.268 nan 8.290 nan 0.000 0.500 264 F N -1.315 118.629 119.950 -0.011 0.000 2.593 264 F HA 0.659 5.184 4.527 -0.002 0.000 0.320 264 F C 1.141 176.945 175.800 0.005 0.000 1.060 264 F CA 0.254 58.255 58.000 0.002 0.000 0.940 264 F CB 2.317 41.318 39.000 0.002 0.000 1.268 264 F HN 1.178 nan 8.300 nan 0.000 0.475 265 G N 0.417 109.339 108.800 0.202 0.000 2.253 265 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.251 265 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.251 265 G C 0.437 175.389 174.900 0.086 0.000 0.998 265 G CA 0.324 45.495 45.100 0.118 0.000 0.621 265 G HN 0.840 nan 8.290 nan 0.000 0.524 266 S N -0.071 115.683 115.700 0.090 0.000 2.641 266 S HA 0.763 5.232 4.470 -0.002 0.000 0.261 266 S C 0.595 175.254 174.600 0.098 0.000 1.257 266 S CA 1.159 59.432 58.200 0.121 0.000 0.983 266 S CB 1.236 64.518 63.200 0.136 0.000 0.990 266 S HN 2.094 nan 8.310 nan 0.000 0.572 267 G N 0.085 108.961 108.800 0.126 0.000 2.328 267 G HA2 0.396 4.355 3.960 -0.002 0.000 0.295 267 G HA3 0.396 4.355 3.960 -0.002 0.000 0.295 267 G C -1.895 173.048 174.900 0.072 0.000 1.413 267 G CA -0.872 44.271 45.100 0.071 0.000 0.817 267 G HN 0.729 nan 8.290 nan 0.000 0.546 268 I N 1.181 121.760 120.570 0.015 0.000 2.377 268 I HA 0.575 4.744 4.170 -0.002 0.000 0.293 268 I C 0.314 176.417 176.117 -0.024 0.000 0.987 268 I CA -0.836 60.455 61.300 -0.015 0.000 1.185 268 I CB 1.559 39.523 38.000 -0.060 0.000 1.341 268 I HN 0.630 nan 8.210 nan 0.000 0.455 269 I N 1.554 122.114 120.570 -0.017 0.000 3.002 269 I HA 0.650 4.818 4.170 -0.002 0.000 0.310 269 I C -0.779 175.306 176.117 -0.055 0.000 1.087 269 I CA -0.477 60.796 61.300 -0.046 0.000 1.017 269 I CB 2.520 40.477 38.000 -0.072 0.000 1.226 269 I HN 0.287 nan 8.210 nan 0.000 0.443 270 T N 2.631 117.144 114.554 -0.069 0.000 2.772 270 T HA 0.508 4.856 4.350 -0.002 0.000 0.288 270 T C -0.474 174.179 174.700 -0.077 0.000 0.994 270 T CA -0.458 61.604 62.100 -0.063 0.000 0.951 270 T CB 1.052 69.893 68.868 -0.045 0.000 0.933 270 T HN 0.685 nan 8.240 nan 0.000 0.447 271 S N 1.791 117.451 115.700 -0.067 0.000 2.569 271 S HA 0.502 4.970 4.470 -0.002 0.000 0.280 271 S C 0.356 174.928 174.600 -0.047 0.000 1.111 271 S CA -0.675 57.484 58.200 -0.068 0.000 0.887 271 S CB 1.632 64.794 63.200 -0.063 0.000 1.095 271 S HN 0.589 nan 8.310 nan 0.000 0.476 272 N N 1.555 120.233 118.700 -0.037 0.000 2.250 272 N HA 0.367 5.106 4.740 -0.002 0.000 0.190 272 N C 0.340 175.846 175.510 -0.008 0.000 1.116 272 N CA 0.398 53.435 53.050 -0.020 0.000 0.881 272 N CB 0.395 38.876 38.487 -0.010 0.000 1.006 272 N HN 0.729 nan 8.380 nan 0.000 0.491 273 A N -0.245 122.572 122.820 -0.006 0.000 2.386 273 A HA 0.487 4.805 4.320 -0.002 0.000 0.246 273 A C 0.246 177.848 177.584 0.030 0.000 1.089 273 A CA -0.068 51.984 52.037 0.024 0.000 0.790 273 A CB 0.145 19.158 19.000 0.022 0.000 1.042 273 A HN 0.260 nan 8.150 nan 0.000 0.497 274 S N -0.027 115.716 115.700 0.073 0.000 2.608 274 S HA 0.508 4.976 4.470 -0.002 0.000 0.291 274 S C -0.070 174.559 174.600 0.049 0.000 1.146 274 S CA -0.491 57.725 58.200 0.027 0.000 1.043 274 S CB 1.194 64.390 63.200 -0.007 0.000 1.037 274 S HN 0.727 nan 8.310 nan 0.000 0.520 275 M N 3.762 123.322 119.600 -0.066 0.000 2.185 275 M HA 0.281 4.760 4.480 -0.002 0.000 0.357 275 M C -0.757 175.435 176.300 -0.180 0.000 1.260 275 M CA 0.676 55.943 55.300 -0.054 0.000 1.124 275 M CB -0.104 32.442 32.600 -0.089 0.000 1.600 275 M HN 0.636 nan 8.290 nan 0.000 0.467 276 H N 2.310 121.382 119.070 0.004 0.000 2.907 276 H HA 0.343 4.898 4.556 -0.002 0.000 0.361 276 H C -0.752 174.581 175.328 0.008 0.000 1.194 276 H CA -0.785 55.267 56.048 0.006 0.000 1.152 276 H CB 1.486 31.255 29.762 0.013 0.000 1.867 276 H HN 0.545 nan 8.280 nan 0.000 0.561 277 E N 2.046 122.329 120.200 0.137 0.000 2.110 277 E HA 0.160 4.509 4.350 -0.002 0.000 0.300 277 E C -0.278 176.369 176.600 0.079 0.000 1.278 277 E CA -0.099 56.348 56.400 0.078 0.000 1.365 277 E CB -0.737 28.995 29.700 0.052 0.000 1.283 277 E HN 0.377 nan 8.360 nan 0.000 0.490 278 c N 0.038 118.690 118.600 0.086 0.000 2.719 278 c HA 0.724 5.292 4.570 -0.002 0.000 0.327 278 c C 0.059 174.185 174.090 0.060 0.000 1.238 278 c CA -1.302 55.066 56.329 0.064 0.000 1.727 278 c CB 1.097 43.644 42.510 0.061 0.000 2.256 278 c HN 0.393 nan 8.230 nan 0.000 0.489 279 N N -0.201 118.527 118.700 0.048 0.000 2.258 279 N HA 0.759 5.498 4.740 -0.002 0.000 0.299 279 N C -0.924 174.611 175.510 0.041 0.000 1.047 279 N CA 0.281 53.359 53.050 0.047 0.000 0.814 279 N CB 2.270 40.779 38.487 0.036 0.000 1.413 279 N HN 1.068 nan 8.380 nan 0.000 0.478 280 T N 0.659 115.240 114.554 0.044 0.000 2.787 280 T HA 0.431 4.780 4.350 -0.002 0.000 0.297 280 T C -0.133 174.580 174.700 0.022 0.000 1.221 280 T CA -0.402 61.715 62.100 0.029 0.000 1.006 280 T CB 1.036 69.918 68.868 0.024 0.000 1.328 280 T HN 0.507 nan 8.240 nan 0.000 0.509 281 K N -0.172 120.233 120.400 0.008 0.000 2.391 281 K HA 0.321 4.640 4.320 -0.002 0.000 0.197 281 K C -0.016 176.574 176.600 -0.016 0.000 1.087 281 K CA -0.006 56.282 56.287 0.002 0.000 1.012 281 K CB 0.724 33.225 32.500 0.001 0.000 0.925 281 K HN 0.454 nan 8.250 nan 0.000 0.547 282 c N 1.710 120.296 118.600 -0.024 0.000 2.446 282 c HA 0.452 5.020 4.570 -0.002 0.000 0.329 282 c C -1.564 172.480 174.090 -0.076 0.000 1.166 282 c CA -0.479 55.821 56.329 -0.048 0.000 1.341 282 c CB 0.881 43.377 42.510 -0.023 0.000 1.970 282 c HN 0.304 nan 8.230 nan 0.000 0.452 283 Q N 3.274 122.982 119.800 -0.153 0.000 2.337 283 Q HA 0.746 5.085 4.340 -0.002 0.000 0.270 283 Q C -0.075 175.779 176.000 -0.244 0.000 1.043 283 Q CA -0.001 55.675 55.803 -0.212 0.000 0.794 283 Q CB 2.027 30.537 28.738 -0.379 0.000 1.281 283 Q HN 0.925 nan 8.270 nan 0.000 0.446 284 T N 0.019 114.440 114.554 -0.222 0.000 2.927 284 T HA 0.616 4.965 4.350 -0.002 0.000 0.286 284 T C -2.083 172.413 174.700 -0.340 0.000 1.040 284 T CA -2.082 59.848 62.100 -0.284 0.000 1.010 284 T CB 1.374 70.098 68.868 -0.239 0.000 1.177 284 T HN 0.419 nan 8.240 nan 0.000 0.546 285 P HA 0.179 nan 4.420 nan 0.000 0.226 285 P C 1.227 178.346 177.300 -0.303 0.000 1.153 285 P CA 0.611 63.469 63.100 -0.402 0.000 0.777 285 P CB -0.010 31.347 31.700 -0.573 0.000 0.794 286 L N -3.037 117.964 121.223 -0.370 0.000 2.354 286 L HA 0.355 4.694 4.340 -0.002 0.000 0.212 286 L C 1.167 177.801 176.870 -0.394 0.000 1.091 286 L CA 0.295 54.919 54.840 -0.360 0.000 0.828 286 L CB -0.325 41.442 42.059 -0.487 0.000 0.973 286 L HN 0.030 nan 8.230 nan 0.000 0.461 287 G N -0.754 107.837 108.800 -0.348 0.000 2.328 287 G HA2 0.447 4.405 3.960 -0.002 0.000 0.299 287 G HA3 0.447 4.405 3.960 -0.002 0.000 0.299 287 G C -1.711 173.155 174.900 -0.057 0.000 1.435 287 G CA -0.290 44.752 45.100 -0.097 0.000 0.865 287 G HN 0.040 nan 8.290 nan 0.000 0.601 288 A N -0.453 122.387 122.820 0.033 0.000 2.351 288 A HA 0.798 5.116 4.320 -0.002 0.000 0.257 288 A C 0.075 177.694 177.584 0.058 0.000 1.087 288 A CA -0.185 51.865 52.037 0.021 0.000 0.798 288 A CB 0.256 19.274 19.000 0.030 0.000 1.033 288 A HN 0.865 nan 8.150 nan 0.000 0.488 289 I N 1.311 121.901 120.570 0.033 0.000 2.465 289 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 289 I C -0.497 175.637 176.117 0.029 0.000 1.014 289 I CA -0.556 60.773 61.300 0.048 0.000 1.093 289 I CB 2.171 40.200 38.000 0.048 0.000 1.267 289 I HN 0.727 nan 8.210 nan 0.000 0.431 290 N N 4.202 122.920 118.700 0.030 0.000 2.623 290 N HA 0.434 5.172 4.740 -0.002 0.000 0.256 290 N C -1.413 174.108 175.510 0.019 0.000 1.045 290 N CA -0.087 52.974 53.050 0.019 0.000 0.863 290 N CB 1.174 39.670 38.487 0.016 0.000 1.182 290 N HN 0.617 nan 8.380 nan 0.000 0.523 291 S N 1.288 116.998 115.700 0.016 0.000 2.570 291 S HA 0.515 4.984 4.470 -0.002 0.000 0.270 291 S C -0.358 174.245 174.600 0.005 0.000 1.149 291 S CA -0.541 57.668 58.200 0.015 0.000 0.837 291 S CB 1.053 64.268 63.200 0.026 0.000 1.124 291 S HN 0.269 nan 8.310 nan 0.000 0.465 292 S N 1.683 117.383 115.700 0.001 0.000 2.559 292 S HA 0.365 4.834 4.470 -0.002 0.000 0.226 292 S C 0.283 174.871 174.600 -0.020 0.000 1.000 292 S CA -0.393 57.800 58.200 -0.010 0.000 0.948 292 S CB -0.199 62.995 63.200 -0.008 0.000 0.870 292 S HN 0.590 nan 8.310 nan 0.000 0.497 293 L N 3.184 124.402 121.223 -0.008 0.000 2.461 293 L HA 0.152 4.490 4.340 -0.002 0.000 0.272 293 L C -0.961 175.869 176.870 -0.066 0.000 1.197 293 L CA -1.283 53.550 54.840 -0.012 0.000 0.836 293 L CB 0.053 42.130 42.059 0.030 0.000 1.105 293 L HN 0.011 nan 8.230 nan 0.000 0.477 294 P HA -0.110 nan 4.420 nan 0.000 0.221 294 P C -0.342 176.654 177.300 -0.508 0.000 1.150 294 P CA 1.411 64.268 63.100 -0.405 0.000 0.800 294 P CB 0.219 31.551 31.700 -0.614 0.000 0.787 295 Y N -0.344 119.957 120.300 0.002 0.000 2.633 295 Y HA 0.558 5.107 4.550 -0.002 0.000 0.339 295 Y C 0.324 176.231 175.900 0.010 0.000 1.045 295 Y CA -1.051 57.047 58.100 -0.002 0.000 1.098 295 Y CB 1.309 39.752 38.460 -0.030 0.000 1.296 295 Y HN -0.179 nan 8.280 nan 0.000 0.494 296 Q N -0.154 119.766 119.800 0.200 0.000 2.386 296 Q HA 0.374 4.713 4.340 -0.002 0.000 0.274 296 Q C -1.503 174.560 176.000 0.106 0.000 1.011 296 Q CA -0.943 54.950 55.803 0.149 0.000 0.867 296 Q CB 1.289 30.128 28.738 0.168 0.000 1.409 296 Q HN 0.568 nan 8.270 nan 0.000 0.395 297 N N 1.976 120.732 118.700 0.093 0.000 2.282 297 N HA 0.230 4.969 4.740 -0.002 0.000 0.240 297 N C -0.161 175.528 175.510 0.298 0.000 1.182 297 N CA -0.203 52.874 53.050 0.044 0.000 0.874 297 N CB 0.085 38.543 38.487 -0.049 0.000 1.126 297 N HN 0.742 nan 8.380 nan 0.000 0.516 298 I N -0.677 120.094 120.570 0.336 0.000 2.235 298 I HA -0.011 4.157 4.170 -0.002 0.000 0.241 298 I C 0.384 176.647 176.117 0.244 0.000 1.085 298 I CA 0.943 62.404 61.300 0.269 0.000 1.378 298 I CB -0.076 38.048 38.000 0.206 0.000 1.076 298 I HN 0.289 nan 8.210 nan 0.000 0.415 299 H N -0.078 119.004 119.070 0.020 0.000 3.112 299 H HA 0.144 4.699 4.556 -0.002 0.000 0.347 299 H C -2.276 172.589 175.328 -0.772 0.000 1.188 299 H CA -1.039 54.785 56.048 -0.372 0.000 1.240 299 H CB 2.568 32.191 29.762 -0.233 0.000 1.920 299 H HN -0.230 nan 8.280 nan 0.000 0.535 300 P HA -0.055 nan 4.420 nan 0.000 0.222 300 P C 0.289 177.485 177.300 -0.174 0.000 1.153 300 P CA 0.322 62.931 63.100 -0.819 0.000 0.798 300 P CB 0.844 32.105 31.700 -0.730 0.000 0.796 301 V N 1.922 121.912 119.914 0.127 0.000 2.432 301 V HA 0.278 4.397 4.120 -0.002 0.000 0.271 301 V C 0.725 176.790 176.094 -0.049 0.000 1.046 301 V CA 0.269 62.598 62.300 0.047 0.000 0.945 301 V CB 0.620 32.459 31.823 0.027 0.000 0.992 301 V HN 0.274 nan 8.190 nan 0.000 0.471 302 T N 3.754 118.267 114.554 -0.068 0.000 2.916 302 T HA 0.709 5.058 4.350 -0.002 0.000 0.305 302 T C -1.094 173.537 174.700 -0.116 0.000 1.119 302 T CA -0.745 61.298 62.100 -0.095 0.000 1.008 302 T CB 1.863 70.706 68.868 -0.042 0.000 1.129 302 T HN 0.226 nan 8.240 nan 0.000 0.480 303 I N 2.397 122.860 120.570 -0.177 0.000 2.436 303 I HA 0.716 4.885 4.170 -0.002 0.000 0.289 303 I C 1.144 177.181 176.117 -0.133 0.000 1.010 303 I CA 0.372 61.559 61.300 -0.188 0.000 1.098 303 I CB 0.653 38.414 38.000 -0.398 0.000 1.266 303 I HN 1.338 nan 8.210 nan 0.000 0.434 304 G N 7.155 115.917 108.800 -0.064 0.000 2.443 304 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.209 304 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.209 304 G C -0.649 174.239 174.900 -0.020 0.000 1.176 304 G CA -0.675 44.405 45.100 -0.034 0.000 1.074 304 G HN 0.561 nan 8.290 nan 0.000 0.577 305 E N 0.289 120.479 120.200 -0.018 0.000 2.102 305 E HA 0.541 4.890 4.350 -0.002 0.000 0.263 305 E C -0.603 175.988 176.600 -0.013 0.000 0.894 305 E CA -0.447 55.945 56.400 -0.013 0.000 0.746 305 E CB 1.240 30.933 29.700 -0.012 0.000 1.129 305 E HN 0.659 nan 8.360 nan 0.000 0.416 306 c N 2.745 121.339 118.600 -0.009 0.000 3.044 306 c HA 0.594 5.163 4.570 -0.002 0.000 0.315 306 c C -2.168 171.925 174.090 0.004 0.000 1.320 306 c CA -1.543 54.786 56.329 0.000 0.000 1.582 306 c CB 1.108 43.622 42.510 0.007 0.000 2.039 306 c HN 0.599 nan 8.230 nan 0.000 0.466 307 P HA 0.345 nan 4.420 nan 0.000 0.276 307 P C -1.099 176.231 177.300 0.051 0.000 1.244 307 P CA -0.487 62.616 63.100 0.006 0.000 0.801 307 P CB 0.457 32.175 31.700 0.030 0.000 1.006 308 K N 1.550 121.970 120.400 0.033 0.000 2.379 308 K HA 0.089 4.407 4.320 -0.002 0.000 0.284 308 K C -0.788 175.939 176.600 0.212 0.000 1.044 308 K CA -0.273 56.084 56.287 0.117 0.000 0.974 308 K CB -0.197 32.365 32.500 0.104 0.000 0.962 308 K HN 0.334 nan 8.250 nan 0.000 0.474 309 Y N 5.179 125.532 120.300 0.088 0.000 2.425 309 Y HA 0.328 4.877 4.550 -0.002 0.000 0.331 309 Y C -0.511 175.433 175.900 0.072 0.000 1.157 309 Y CA -0.026 58.119 58.100 0.075 0.000 1.372 309 Y CB 0.582 39.065 38.460 0.038 0.000 1.253 309 Y HN 0.365 nan 8.280 nan 0.000 0.536 310 V N 4.362 123.843 119.914 -0.720 0.000 3.114 310 V HA 0.548 4.667 4.120 -0.002 0.000 0.308 310 V C 0.147 175.773 176.094 -0.780 0.000 1.168 310 V CA -1.249 60.707 62.300 -0.574 0.000 1.015 310 V CB 2.246 33.878 31.823 -0.319 0.000 1.050 310 V HN 0.823 nan 8.190 nan 0.000 0.433 311 R N 0.518 120.738 120.500 -0.466 0.000 2.276 311 R HA 0.176 4.515 4.340 -0.002 0.000 0.203 311 R C 0.806 176.982 176.300 -0.206 0.000 1.017 311 R CA 0.466 56.386 56.100 -0.301 0.000 1.010 311 R CB -0.027 30.186 30.300 -0.146 0.000 0.900 311 R HN 0.783 nan 8.270 nan 0.000 0.469 312 S N 0.761 116.330 115.700 -0.219 0.000 2.561 312 S HA -0.011 4.458 4.470 -0.002 0.000 0.294 312 S C 1.137 175.666 174.600 -0.118 0.000 1.294 312 S CA 0.080 58.181 58.200 -0.164 0.000 1.055 312 S CB 1.319 64.397 63.200 -0.203 0.000 0.819 312 S HN 0.392 nan 8.310 nan 0.000 0.503 313 A N 2.611 125.382 122.820 -0.082 0.000 1.997 313 A HA 0.226 4.544 4.320 -0.002 0.000 0.212 313 A C 0.822 178.378 177.584 -0.045 0.000 1.178 313 A CA 0.656 52.662 52.037 -0.051 0.000 0.698 313 A CB 0.108 19.086 19.000 -0.037 0.000 0.842 313 A HN 0.685 nan 8.150 nan 0.000 0.458 314 K N -0.358 120.006 120.400 -0.059 0.000 2.525 314 K HA 0.630 4.948 4.320 -0.002 0.000 0.254 314 K C -2.174 174.385 176.600 -0.068 0.000 0.934 314 K CA -0.512 55.746 56.287 -0.048 0.000 0.802 314 K CB 1.272 33.751 32.500 -0.034 0.000 1.295 314 K HN 0.142 nan 8.250 nan 0.000 0.433 315 L N 4.733 125.923 121.223 -0.055 0.000 2.529 315 L HA 0.437 4.776 4.340 -0.002 0.000 0.258 315 L C -0.845 176.019 176.870 -0.011 0.000 1.032 315 L CA -0.532 54.269 54.840 -0.065 0.000 0.899 315 L CB 1.651 43.634 42.059 -0.127 0.000 1.174 315 L HN 0.557 nan 8.230 nan 0.000 0.458 316 R N 3.310 123.806 120.500 -0.008 0.000 2.534 316 R HA 0.647 4.985 4.340 -0.002 0.000 0.301 316 R C -1.185 175.123 176.300 0.014 0.000 0.961 316 R CA -0.589 55.518 56.100 0.011 0.000 0.871 316 R CB 2.125 32.429 30.300 0.007 0.000 1.170 316 R HN 0.486 nan 8.270 nan 0.000 0.446 317 M N 5.397 125.014 119.600 0.027 0.000 2.149 317 M HA 0.240 4.718 4.480 -0.002 0.000 0.342 317 M C -0.883 175.435 176.300 0.030 0.000 1.068 317 M CA -0.786 54.530 55.300 0.027 0.000 0.991 317 M CB 1.693 34.315 32.600 0.036 0.000 1.596 317 M HN 0.477 nan 8.290 nan 0.000 0.439 318 V N 5.807 125.737 119.914 0.027 0.000 2.572 318 V HA 0.228 4.346 4.120 -0.002 0.000 0.291 318 V C 0.818 176.935 176.094 0.039 0.000 1.039 318 V CA 0.936 63.258 62.300 0.036 0.000 1.055 318 V CB 1.267 33.108 31.823 0.029 0.000 0.969 318 V HN 1.110 nan 8.190 nan 0.000 0.482 319 T N 2.839 117.429 114.554 0.059 0.000 3.056 319 T HA 0.346 4.695 4.350 -0.002 0.000 0.243 319 T C 1.110 175.839 174.700 0.049 0.000 0.995 319 T CA 0.493 62.619 62.100 0.044 0.000 1.091 319 T CB -0.208 68.685 68.868 0.042 0.000 0.990 319 T HN 0.910 nan 8.240 nan 0.000 0.464 320 G N 2.372 111.245 108.800 0.121 0.000 2.514 320 G HA2 0.597 4.556 3.960 -0.002 0.000 0.245 320 G HA3 0.597 4.556 3.960 -0.002 0.000 0.245 320 G C -0.164 174.802 174.900 0.111 0.000 1.488 320 G CA -0.422 44.776 45.100 0.164 0.000 1.063 320 G HN 0.697 nan 8.290 nan 0.000 0.557 321 L N -3.127 118.179 121.223 0.138 0.000 2.235 321 L HA 0.700 5.038 4.340 -0.002 0.000 0.260 321 L C 0.457 177.362 176.870 0.060 0.000 1.025 321 L CA -1.345 53.533 54.840 0.063 0.000 0.836 321 L CB 1.389 43.462 42.059 0.022 0.000 1.395 321 L HN 0.378 nan 8.230 nan 0.000 0.443 322 R N 1.391 121.896 120.500 0.008 0.000 2.502 322 R HA 0.008 4.347 4.340 -0.002 0.000 0.292 322 R C -0.484 175.852 176.300 0.060 0.000 0.998 322 R CA 0.014 56.124 56.100 0.016 0.000 1.056 322 R CB 0.114 30.404 30.300 -0.017 0.000 0.939 322 R HN 0.690 nan 8.270 nan 0.000 0.411 323 N N 4.771 123.504 118.700 0.055 0.000 2.406 323 N HA 0.141 4.879 4.740 -0.002 0.000 0.251 323 N C -0.985 174.557 175.510 0.053 0.000 1.069 323 N CA -0.177 52.906 53.050 0.055 0.000 0.947 323 N CB 0.522 39.019 38.487 0.018 0.000 1.111 323 N HN 0.512 nan 8.380 nan 0.000 0.497 324 I N 5.439 126.060 120.570 0.084 0.000 2.750 324 I HA 0.257 4.426 4.170 -0.002 0.000 0.279 324 I C -1.597 174.525 176.117 0.009 0.000 1.206 324 I CA -1.612 59.727 61.300 0.066 0.000 1.101 324 I CB 1.517 39.599 38.000 0.135 0.000 1.431 324 I HN 0.427 nan 8.210 nan 0.000 0.551 325 P HA -0.164 nan 4.420 nan 0.000 0.221 325 P C 1.221 178.495 177.300 -0.043 0.000 1.145 325 P CA 1.191 64.262 63.100 -0.048 0.000 0.795 325 P CB 0.297 31.972 31.700 -0.042 0.000 0.775 326 A N -2.117 120.689 122.820 -0.024 0.000 3.153 326 A HA -0.319 3.999 4.320 -0.002 0.000 0.265 326 A C 0.932 178.503 177.584 -0.021 0.000 1.212 326 A CA 1.261 53.286 52.037 -0.021 0.000 1.018 326 A CB -2.375 16.603 19.000 -0.036 0.000 1.130 326 A HN 0.466 nan 8.150 nan 0.000 0.873 327 R N 0.000 120.487 120.500 -0.022 0.000 2.786 327 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 327 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 327 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535