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 3m5h_1_C DATA FIRST_RESID 11 DATA SEQUENCE DKICLGHHAV ANGTKVNTLT ERGIEVVNAT ETVETTNIKK IcTQGKRPTD DATA SEQUENCE LGQcGLLGTL IGPPQcDQFL EFSSDLIIER REGTDIcYPG RFTNEESLRQ DATA SEQUENCE ILRRSGGIGK ESMGFTYSGI RTNGATSAcT RSXGSSFYAE MKWLLSNNAA DATA SEQUENCE FPQMTKAYRN PRNKPALIIW GVHHSESVSE QTKLYGSGNK LITVRSSKYQ DATA SEQUENCE QSFTPNPGAR XXXXXXXXRI DFHWLLLDPN DTVTFTFNGA FIAPDRTSFF DATA SEQUENCE RXGESLGVQS DAPLDScRGD cFHSGGTIVS SLPFQNINSR TVGKcPRYVK DATA SEQUENCE QKSLLLATGM RNVPEK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.299 176.300 -0.001 0.000 2.045 11 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 11 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 12 K N 0.126 120.525 120.400 -0.001 0.000 2.546 12 K HA 0.770 5.092 4.320 0.003 0.000 0.264 12 K C -1.497 175.102 176.600 -0.001 0.000 0.937 12 K CA -0.949 55.338 56.287 -0.001 0.000 0.833 12 K CB 2.507 35.007 32.500 -0.001 0.000 1.378 12 K HN 0.381 nan 8.250 nan 0.000 0.432 13 I N 2.165 122.734 120.570 -0.001 0.000 2.406 13 I HA 0.408 4.580 4.170 0.003 0.000 0.290 13 I C -1.394 174.723 176.117 -0.000 0.000 0.999 13 I CA -0.527 60.773 61.300 -0.001 0.000 1.124 13 I CB 1.124 39.124 38.000 0.000 0.000 1.289 13 I HN 0.818 nan 8.210 nan 0.000 0.441 14 C N 7.272 126.571 119.300 -0.001 0.000 2.417 14 C HA 0.616 5.078 4.460 0.003 0.000 0.324 14 C C -0.216 174.774 174.990 -0.000 0.000 1.240 14 C CA -0.698 58.319 59.018 -0.002 0.000 1.632 14 C CB 1.062 28.798 27.740 -0.006 0.000 2.241 14 C HN 0.558 nan 8.230 nan 0.000 0.499 15 L N 2.812 124.038 121.223 0.006 0.000 2.334 15 L HA 0.879 5.220 4.340 0.003 0.000 0.275 15 L C 0.742 177.622 176.870 0.016 0.000 1.036 15 L CA 0.802 55.651 54.840 0.014 0.000 0.807 15 L CB 1.344 43.417 42.059 0.023 0.000 1.231 15 L HN 0.975 nan 8.230 nan 0.000 0.438 16 G N -0.157 108.655 108.800 0.021 0.000 2.554 16 G HA2 0.628 4.589 3.960 0.003 0.000 0.306 16 G HA3 0.628 4.589 3.960 0.003 0.000 0.306 16 G C -1.930 173.001 174.900 0.052 0.000 1.320 16 G CA -0.459 44.634 45.100 -0.012 0.000 0.800 16 G HN 0.789 nan 8.290 nan 0.000 0.481 17 H N -2.195 116.902 119.070 0.045 0.000 2.990 17 H HA 0.713 5.269 4.556 0.001 0.000 0.343 17 H C -0.230 175.186 175.328 0.146 0.000 1.270 17 H CA -0.705 55.390 56.048 0.078 0.000 1.118 17 H CB 0.515 30.330 29.762 0.087 0.000 1.861 17 H HN 0.943 nan 8.280 nan 0.000 0.544 18 H N 0.682 119.846 119.070 0.157 0.000 2.603 18 H HA 0.799 5.356 4.556 0.002 0.000 0.370 18 H C -0.817 174.594 175.328 0.138 0.000 1.225 18 H CA -0.660 55.439 56.048 0.084 0.000 1.410 18 H CB 0.958 30.756 29.762 0.060 0.000 1.495 18 H HN 0.894 nan 8.280 nan 0.000 0.602 19 A N 1.421 124.217 122.820 -0.040 0.000 2.612 19 A HA 0.514 4.836 4.320 0.003 0.000 0.293 19 A C -0.759 176.754 177.584 -0.119 0.000 1.075 19 A CA -0.282 51.685 52.037 -0.116 0.000 0.680 19 A CB 1.301 20.293 19.000 -0.014 0.000 1.279 19 A HN 0.930 nan 8.150 nan 0.000 0.411 20 V N -1.677 118.169 119.914 -0.113 0.000 3.103 20 V HA 0.880 5.002 4.120 0.003 0.000 0.318 20 V C 1.158 177.227 176.094 -0.042 0.000 1.114 20 V CA 0.042 62.300 62.300 -0.070 0.000 1.020 20 V CB 0.982 32.761 31.823 -0.073 0.000 1.085 20 V HN 1.933 nan 8.190 nan 0.000 0.446 21 A N 1.058 123.861 122.820 -0.029 0.000 1.855 21 A HA 0.070 4.392 4.320 0.003 0.000 0.215 21 A C 0.999 178.571 177.584 -0.019 0.000 1.191 21 A CA 1.288 53.313 52.037 -0.020 0.000 0.613 21 A CB -0.678 18.314 19.000 -0.015 0.000 0.829 21 A HN 0.889 nan 8.150 nan 0.000 0.442 22 N N 0.385 119.073 118.700 -0.020 0.000 2.558 22 N HA 0.414 5.155 4.740 0.003 0.000 0.242 22 N C 0.077 175.574 175.510 -0.023 0.000 0.979 22 N CA 0.311 53.350 53.050 -0.018 0.000 0.931 22 N CB 1.422 39.901 38.487 -0.013 0.000 1.122 22 N HN 0.342 nan 8.380 nan 0.000 0.508 23 G N 0.438 109.224 108.800 -0.024 0.000 2.535 23 G HA2 0.403 4.365 3.960 0.003 0.000 0.282 23 G HA3 0.403 4.365 3.960 0.003 0.000 0.282 23 G C -0.427 174.461 174.900 -0.019 0.000 1.350 23 G CA -0.116 44.968 45.100 -0.027 0.000 1.039 23 G HN 0.292 nan 8.290 nan 0.000 0.509 24 T N 0.755 115.298 114.554 -0.018 0.000 2.792 24 T HA 0.385 4.737 4.350 0.003 0.000 0.280 24 T C -0.253 174.440 174.700 -0.012 0.000 0.990 24 T CA -0.573 61.519 62.100 -0.013 0.000 0.960 24 T CB 1.555 70.417 68.868 -0.011 0.000 0.939 24 T HN 0.328 nan 8.240 nan 0.000 0.439 25 K N 2.613 123.006 120.400 -0.011 0.000 2.339 25 K HA 0.515 4.836 4.320 0.003 0.000 0.286 25 K C 0.107 176.700 176.600 -0.011 0.000 1.050 25 K CA -0.500 55.780 56.287 -0.011 0.000 0.956 25 K CB 0.748 33.241 32.500 -0.011 0.000 0.990 25 K HN 0.506 nan 8.250 nan 0.000 0.475 26 V N -0.298 119.609 119.914 -0.011 0.000 3.141 26 V HA 0.509 4.630 4.120 0.003 0.000 0.312 26 V C -0.818 175.268 176.094 -0.013 0.000 1.157 26 V CA -1.271 61.022 62.300 -0.011 0.000 1.041 26 V CB 2.086 33.904 31.823 -0.009 0.000 1.071 26 V HN 0.577 nan 8.190 nan 0.000 0.441 27 N N 1.573 120.264 118.700 -0.015 0.000 2.405 27 N HA 0.728 5.469 4.740 0.003 0.000 0.299 27 N C -0.077 175.424 175.510 -0.015 0.000 1.075 27 N CA -0.008 53.032 53.050 -0.017 0.000 0.884 27 N CB 2.024 40.498 38.487 -0.022 0.000 1.194 27 N HN 1.140 nan 8.380 nan 0.000 0.491 28 T N -2.653 111.893 114.554 -0.014 0.000 2.762 28 T HA 0.454 4.806 4.350 0.003 0.000 0.272 28 T C 1.370 176.062 174.700 -0.013 0.000 0.982 28 T CA -0.754 61.339 62.100 -0.012 0.000 1.013 28 T CB 0.355 69.217 68.868 -0.011 0.000 1.309 28 T HN 0.230 nan 8.240 nan 0.000 0.572 29 L N 0.633 121.850 121.223 -0.012 0.000 2.201 29 L HA 0.049 4.391 4.340 0.003 0.000 0.212 29 L C 2.772 179.636 176.870 -0.011 0.000 1.105 29 L CA 1.680 56.514 54.840 -0.011 0.000 0.775 29 L CB -0.689 41.364 42.059 -0.009 0.000 0.913 29 L HN 0.995 nan 8.230 nan 0.000 0.440 30 T N -5.118 109.430 114.554 -0.010 0.000 2.990 30 T HA 0.214 4.565 4.350 0.003 0.000 0.250 30 T C 0.585 175.280 174.700 -0.009 0.000 1.041 30 T CA -0.251 61.843 62.100 -0.009 0.000 1.010 30 T CB 0.391 69.254 68.868 -0.008 0.000 1.003 30 T HN 0.184 nan 8.240 nan 0.000 0.499 31 E N 0.513 120.707 120.200 -0.010 0.000 2.343 31 E HA 0.549 4.900 4.350 0.003 0.000 0.270 31 E C -1.096 175.497 176.600 -0.012 0.000 0.895 31 E CA -0.969 55.425 56.400 -0.010 0.000 0.767 31 E CB 2.426 32.121 29.700 -0.009 0.000 1.248 31 E HN 0.084 nan 8.360 nan 0.000 0.440 32 R N 0.206 120.699 120.500 -0.012 0.000 2.387 32 R HA 0.413 4.755 4.340 0.003 0.000 0.314 32 R C 0.204 176.497 176.300 -0.012 0.000 0.958 32 R CA -0.135 55.957 56.100 -0.013 0.000 0.846 32 R CB 1.571 31.863 30.300 -0.014 0.000 1.147 32 R HN 0.879 nan 8.270 nan 0.000 0.447 33 G N 3.251 112.044 108.800 -0.013 0.000 2.221 33 G HA2 -0.281 3.680 3.960 0.003 0.000 0.265 33 G HA3 -0.281 3.680 3.960 0.003 0.000 0.265 33 G C 0.157 175.051 174.900 -0.010 0.000 1.041 33 G CA 0.011 45.104 45.100 -0.012 0.000 0.807 33 G HN 0.637 nan 8.290 nan 0.000 0.502 34 I N 0.070 120.634 120.570 -0.010 0.000 2.588 34 I HA 0.283 4.454 4.170 0.003 0.000 0.283 34 I C 0.688 176.799 176.117 -0.011 0.000 1.119 34 I CA -0.324 60.970 61.300 -0.010 0.000 1.419 34 I CB 0.597 38.591 38.000 -0.010 0.000 1.394 34 I HN 0.264 nan 8.210 nan 0.000 0.562 35 E N 6.773 126.967 120.200 -0.010 0.000 2.167 35 E HA 0.350 4.701 4.350 0.003 0.000 0.284 35 E C -0.955 175.636 176.600 -0.015 0.000 1.016 35 E CA -0.607 55.786 56.400 -0.012 0.000 0.817 35 E CB 1.163 30.857 29.700 -0.011 0.000 1.080 35 E HN 0.485 nan 8.360 nan 0.000 0.397 36 V N 1.128 121.032 119.914 -0.017 0.000 3.096 36 V HA 0.304 4.426 4.120 0.003 0.000 0.319 36 V C 1.115 177.189 176.094 -0.032 0.000 1.103 36 V CA -0.822 61.465 62.300 -0.021 0.000 1.016 36 V CB 1.399 33.214 31.823 -0.013 0.000 1.090 36 V HN 0.525 nan 8.190 nan 0.000 0.449 37 V N 0.782 120.669 119.914 -0.045 0.000 2.343 37 V HA -0.012 4.110 4.120 0.003 0.000 0.247 37 V C 0.904 176.971 176.094 -0.044 0.000 1.051 37 V CA 2.560 64.810 62.300 -0.083 0.000 1.036 37 V CB -0.872 30.858 31.823 -0.155 0.000 0.654 37 V HN 1.078 nan 8.190 nan 0.000 0.451 38 N N -1.693 116.999 118.700 -0.014 0.000 2.598 38 N HA 0.636 5.378 4.740 0.003 0.000 0.263 38 N C -1.339 174.173 175.510 0.004 0.000 1.254 38 N CA 0.331 53.381 53.050 -0.001 0.000 0.863 38 N CB 2.068 40.562 38.487 0.013 0.000 1.586 38 N HN 0.231 nan 8.380 nan 0.000 0.491 39 A N 0.343 123.165 122.820 0.003 0.000 2.587 39 A HA 0.783 5.104 4.320 0.003 0.000 0.293 39 A C -1.323 176.264 177.584 0.006 0.000 1.087 39 A CA -0.504 51.535 52.037 0.005 0.000 0.692 39 A CB 1.242 20.243 19.000 0.001 0.000 1.291 39 A HN 0.457 nan 8.150 nan 0.000 0.407 40 T N 1.066 115.624 114.554 0.008 0.000 2.841 40 T HA 0.512 4.864 4.350 0.003 0.000 0.283 40 T C -0.496 174.212 174.700 0.013 0.000 1.000 40 T CA -0.318 61.788 62.100 0.009 0.000 0.977 40 T CB 1.553 70.426 68.868 0.008 0.000 0.979 40 T HN 0.725 nan 8.240 nan 0.000 0.446 41 E N 1.601 121.808 120.200 0.012 0.000 2.384 41 E HA 0.166 4.518 4.350 0.003 0.000 0.266 41 E C 1.082 177.701 176.600 0.031 0.000 1.012 41 E CA 0.168 56.578 56.400 0.018 0.000 0.901 41 E CB 0.609 30.315 29.700 0.011 0.000 0.967 41 E HN 0.753 nan 8.360 nan 0.000 0.435 42 T N 0.091 114.681 114.554 0.061 0.000 2.985 42 T HA 0.215 4.567 4.350 0.003 0.000 0.254 42 T C 0.223 175.020 174.700 0.162 0.000 1.021 42 T CA -0.248 61.918 62.100 0.110 0.000 0.957 42 T CB 0.211 69.198 68.868 0.198 0.000 1.047 42 T HN 0.127 nan 8.240 nan 0.000 0.511 43 V N 2.620 122.598 119.914 0.107 0.000 2.328 43 V HA 0.494 4.615 4.120 0.003 0.000 0.278 43 V C -0.114 176.000 176.094 0.034 0.000 1.021 43 V CA -0.998 61.355 62.300 0.089 0.000 0.838 43 V CB 1.026 32.862 31.823 0.021 0.000 0.999 43 V HN 0.326 nan 8.190 nan 0.000 0.447 44 E N 3.606 123.822 120.200 0.027 0.000 2.344 44 E HA 0.267 4.618 4.350 0.003 0.000 0.270 44 E C 0.903 177.504 176.600 0.002 0.000 1.021 44 E CA 0.446 56.849 56.400 0.005 0.000 0.887 44 E CB 1.155 30.851 29.700 -0.007 0.000 0.997 44 E HN 0.830 nan 8.360 nan 0.000 0.429 45 T N -0.596 113.959 114.554 0.002 0.000 3.087 45 T HA 0.161 4.512 4.350 0.003 0.000 0.283 45 T C 0.093 174.801 174.700 0.013 0.000 0.956 45 T CA -0.381 61.723 62.100 0.006 0.000 0.894 45 T CB 0.082 68.952 68.868 0.003 0.000 1.160 45 T HN 0.289 nan 8.240 nan 0.000 0.532 46 T N 3.951 118.512 114.554 0.011 0.000 2.747 46 T HA 0.450 4.801 4.350 0.003 0.000 0.301 46 T C -0.317 174.399 174.700 0.027 0.000 0.952 46 T CA -0.431 61.679 62.100 0.018 0.000 0.983 46 T CB 0.567 69.442 68.868 0.012 0.000 0.930 46 T HN 0.378 nan 8.240 nan 0.000 0.494 47 N N 3.033 121.761 118.700 0.047 0.000 2.473 47 N HA 0.372 5.114 4.740 0.003 0.000 0.291 47 N C -0.769 174.785 175.510 0.073 0.000 1.083 47 N CA -0.622 52.477 53.050 0.083 0.000 0.951 47 N CB 0.581 39.148 38.487 0.134 0.000 1.164 47 N HN 0.474 nan 8.380 nan 0.000 0.480 48 I N 2.904 123.522 120.570 0.080 0.000 2.304 48 I HA 0.162 4.334 4.170 0.003 0.000 0.291 48 I C 0.742 176.895 176.117 0.059 0.000 1.018 48 I CA -0.430 60.905 61.300 0.057 0.000 1.260 48 I CB 1.130 39.156 38.000 0.044 0.000 1.390 48 I HN 0.440 nan 8.210 nan 0.000 0.475 49 K N 6.789 127.212 120.400 0.039 0.000 3.025 49 K HA 0.165 4.487 4.320 0.003 0.000 0.260 49 K C -0.412 176.191 176.600 0.005 0.000 1.023 49 K CA 0.198 56.495 56.287 0.017 0.000 1.194 49 K CB -0.208 32.302 32.500 0.016 0.000 1.094 49 K HN 0.505 nan 8.250 nan 0.000 0.460 50 K N 0.592 121.004 120.400 0.020 0.000 2.512 50 K HA 0.399 4.720 4.320 0.003 0.000 0.263 50 K C -0.727 175.912 176.600 0.065 0.000 0.966 50 K CA -0.923 55.380 56.287 0.026 0.000 0.851 50 K CB 1.943 34.463 32.500 0.033 0.000 1.395 50 K HN -0.097 nan 8.250 nan 0.000 0.440 51 I N 2.018 122.622 120.570 0.057 0.000 2.308 51 I HA 0.088 4.259 4.170 0.003 0.000 0.293 51 I C -0.038 176.167 176.117 0.146 0.000 1.078 51 I CA -0.528 60.840 61.300 0.112 0.000 1.292 51 I CB 0.155 38.126 38.000 -0.048 0.000 1.423 51 I HN 0.564 nan 8.210 nan 0.000 0.493 52 c N 5.514 124.294 118.600 0.301 0.000 2.520 52 c HA 0.159 4.731 4.570 0.003 0.000 0.369 52 c C 1.829 176.055 174.090 0.227 0.000 1.244 52 c CA -0.317 56.144 56.329 0.219 0.000 1.677 52 c CB -0.936 41.676 42.510 0.171 0.000 2.324 52 c HN 0.846 nan 8.230 nan 0.000 0.557 53 T N -0.258 114.360 114.554 0.106 0.000 3.092 53 T HA 0.069 4.420 4.350 0.003 0.000 0.258 53 T C 0.407 175.143 174.700 0.059 0.000 1.031 53 T CA -0.061 62.076 62.100 0.061 0.000 0.925 53 T CB -0.040 68.831 68.868 0.005 0.000 1.036 53 T HN 0.753 nan 8.240 nan 0.000 0.544 54 Q N 0.749 120.589 119.800 0.067 0.000 2.300 54 Q HA 0.379 4.721 4.340 0.003 0.000 0.280 54 Q C 1.377 177.409 176.000 0.054 0.000 1.033 54 Q CA 1.249 57.082 55.803 0.050 0.000 0.903 54 Q CB -0.034 28.730 28.738 0.043 0.000 1.195 54 Q HN 0.645 nan 8.270 nan 0.000 0.386 55 G N 3.112 111.936 108.800 0.040 0.000 2.225 55 G HA2 -0.213 3.748 3.960 0.003 0.000 0.254 55 G HA3 -0.213 3.748 3.960 0.003 0.000 0.254 55 G C -0.089 174.835 174.900 0.040 0.000 0.988 55 G CA 0.218 45.341 45.100 0.038 0.000 0.625 55 G HN 0.526 nan 8.290 nan 0.000 0.527 56 K N -0.100 120.326 120.400 0.043 0.000 2.210 56 K HA 0.654 4.975 4.320 0.003 0.000 0.236 56 K C 0.192 176.807 176.600 0.025 0.000 1.016 56 K CA -0.825 55.483 56.287 0.036 0.000 0.913 56 K CB 1.012 33.532 32.500 0.033 0.000 1.141 56 K HN 0.204 nan 8.250 nan 0.000 0.462 57 R N 1.838 122.352 120.500 0.023 0.000 2.505 57 R HA 0.247 4.588 4.340 0.003 0.000 0.284 57 R C -2.284 174.032 176.300 0.026 0.000 1.324 57 R CA -1.542 54.575 56.100 0.028 0.000 1.432 57 R CB 1.018 31.339 30.300 0.036 0.000 1.107 57 R HN 0.374 nan 8.270 nan 0.000 0.587 58 P HA 0.137 nan 4.420 nan 0.000 0.277 58 P C -0.661 176.647 177.300 0.012 0.000 1.240 58 P CA -0.315 62.775 63.100 -0.018 0.000 0.798 58 P CB 1.540 33.211 31.700 -0.049 0.000 0.979 59 T N 1.582 116.129 114.554 -0.012 0.000 2.833 59 T HA 0.189 4.541 4.350 0.003 0.000 0.297 59 T C -0.780 173.854 174.700 -0.111 0.000 1.015 59 T CA -0.124 61.970 62.100 -0.010 0.000 0.963 59 T CB 0.261 69.121 68.868 -0.013 0.000 0.955 59 T HN 0.298 nan 8.240 nan 0.000 0.449 60 D N 3.529 123.895 120.400 -0.056 0.000 2.380 60 D HA 0.234 4.875 4.640 0.003 0.000 0.230 60 D C 1.145 177.326 176.300 -0.199 0.000 1.154 60 D CA -0.516 53.415 54.000 -0.114 0.000 0.859 60 D CB 0.764 41.535 40.800 -0.049 0.000 1.045 60 D HN 0.408 nan 8.370 nan 0.000 0.495 61 L N 3.289 124.238 121.223 -0.455 0.000 2.201 61 L HA 0.058 4.399 4.340 0.003 0.000 0.212 61 L C 2.027 178.548 176.870 -0.582 0.000 1.105 61 L CA 0.717 55.017 54.840 -0.901 0.000 0.775 61 L CB -0.686 40.901 42.059 -0.786 0.000 0.913 61 L HN 0.700 nan 8.230 nan 0.000 0.440 62 G N 0.864 109.501 108.800 -0.270 0.000 2.634 62 G HA2 -0.457 3.504 3.960 0.003 0.000 0.318 62 G HA3 -0.457 3.504 3.960 0.003 0.000 0.318 62 G C 0.940 175.760 174.900 -0.134 0.000 1.207 62 G CA 0.653 45.674 45.100 -0.131 0.000 0.987 62 G HN 0.410 nan 8.290 nan 0.000 0.547 63 Q N 0.687 120.446 119.800 -0.069 0.000 2.436 63 Q HA 0.045 4.386 4.340 0.003 0.000 0.209 63 Q C 1.568 177.516 176.000 -0.087 0.000 0.965 63 Q CA 1.482 57.252 55.803 -0.054 0.000 0.910 63 Q CB -0.792 27.944 28.738 -0.004 0.000 0.980 63 Q HN 1.011 nan 8.270 nan 0.000 0.491 64 c N 2.176 120.676 118.600 -0.167 0.000 2.415 64 c HA 0.755 5.327 4.570 0.003 0.000 0.369 64 c C 0.916 174.837 174.090 -0.282 0.000 1.279 64 c CA -0.223 55.976 56.329 -0.216 0.000 1.886 64 c CB 0.043 42.358 42.510 -0.326 0.000 2.468 64 c HN 0.517 nan 8.230 nan 0.000 0.553 65 G N 5.172 113.853 108.800 -0.198 0.000 2.415 65 G HA2 0.384 4.345 3.960 0.003 0.000 0.269 65 G HA3 0.384 4.345 3.960 0.003 0.000 0.269 65 G C 0.535 175.275 174.900 -0.267 0.000 1.209 65 G CA -0.463 44.511 45.100 -0.211 0.000 0.835 65 G HN 0.986 nan 8.290 nan 0.000 0.534 66 L N 2.450 123.495 121.223 -0.296 0.000 2.051 66 L HA -0.134 4.207 4.340 0.003 0.000 0.214 66 L C 2.544 179.235 176.870 -0.298 0.000 1.076 66 L CA 1.707 56.361 54.840 -0.310 0.000 0.758 66 L CB -0.373 41.518 42.059 -0.281 0.000 0.890 66 L HN 0.607 nan 8.230 nan 0.000 0.433 67 L N -1.441 119.549 121.223 -0.388 0.000 2.240 67 L HA 0.008 4.350 4.340 0.003 0.000 0.211 67 L C 2.500 179.140 176.870 -0.383 0.000 1.106 67 L CA 0.741 55.224 54.840 -0.595 0.000 0.793 67 L CB -1.330 40.041 42.059 -1.146 0.000 0.927 67 L HN 0.418 nan 8.230 nan 0.000 0.446 68 G N 0.557 109.226 108.800 -0.219 0.000 2.450 68 G HA2 -0.302 3.659 3.960 0.003 0.000 0.220 68 G HA3 -0.302 3.659 3.960 0.003 0.000 0.220 68 G C 1.720 176.580 174.900 -0.067 0.000 1.130 68 G CA 1.370 46.412 45.100 -0.096 0.000 0.760 68 G HN 0.460 nan 8.290 nan 0.000 0.557 69 T N -0.210 114.302 114.554 -0.070 0.000 2.849 69 T HA -0.038 4.314 4.350 0.003 0.000 0.270 69 T C 2.307 177.026 174.700 0.031 0.000 1.066 69 T CA 1.237 63.359 62.100 0.038 0.000 1.130 69 T CB -0.241 68.703 68.868 0.127 0.000 0.864 69 T HN 0.250 nan 8.240 nan 0.000 0.481 70 L N 0.363 121.555 121.223 -0.052 0.000 2.209 70 L HA 0.290 4.631 4.340 0.003 0.000 0.207 70 L C 2.612 179.423 176.870 -0.098 0.000 1.094 70 L CA 0.929 55.728 54.840 -0.069 0.000 0.790 70 L CB -0.384 41.605 42.059 -0.116 0.000 0.932 70 L HN 0.413 nan 8.230 nan 0.000 0.447 71 I N -4.150 116.325 120.570 -0.158 0.000 4.032 71 I HA 0.440 4.612 4.170 0.003 0.000 0.313 71 I C 1.028 177.101 176.117 -0.074 0.000 1.272 71 I CA 0.412 61.551 61.300 -0.268 0.000 1.307 71 I CB 0.191 37.701 38.000 -0.817 0.000 1.155 71 I HN 0.127 nan 8.210 nan 0.000 0.431 72 G N 3.858 112.663 108.800 0.008 0.000 2.470 72 G HA2 -0.136 3.825 3.960 0.003 0.000 0.286 72 G HA3 -0.136 3.825 3.960 0.003 0.000 0.286 72 G C -2.559 172.393 174.900 0.087 0.000 1.115 72 G CA -0.284 44.853 45.100 0.061 0.000 1.122 72 G HN 0.356 nan 8.290 nan 0.000 0.522 73 P HA 0.234 nan 4.420 nan 0.000 0.274 73 P C -1.660 175.625 177.300 -0.025 0.000 1.237 73 P CA -1.569 61.501 63.100 -0.049 0.000 0.793 73 P CB 0.916 32.626 31.700 0.017 0.000 0.977 74 P HA -0.240 nan 4.420 nan 0.000 0.218 74 P C 1.462 178.771 177.300 0.015 0.000 1.152 74 P CA 1.987 65.078 63.100 -0.015 0.000 0.857 74 P CB -0.259 31.428 31.700 -0.021 0.000 0.787 75 Q N -1.727 118.086 119.800 0.021 0.000 2.170 75 Q HA -0.107 4.235 4.340 0.003 0.000 0.203 75 Q C 1.630 177.697 176.000 0.110 0.000 0.976 75 Q CA 1.342 57.174 55.803 0.048 0.000 0.858 75 Q CB -1.177 27.575 28.738 0.025 0.000 0.907 75 Q HN 0.286 nan 8.270 nan 0.000 0.433 76 c N 0.839 119.502 118.600 0.106 0.000 2.780 76 c HA 0.162 4.733 4.570 0.003 0.000 0.287 76 c C 1.119 175.305 174.090 0.160 0.000 1.288 76 c CA -0.713 55.731 56.329 0.192 0.000 1.713 76 c CB -0.578 41.992 42.510 0.101 0.000 1.955 76 c HN 0.420 nan 8.230 nan 0.000 0.613 77 D N 1.276 121.723 120.400 0.079 0.000 2.190 77 D HA -0.137 4.505 4.640 0.003 0.000 0.200 77 D C 2.111 178.395 176.300 -0.027 0.000 0.992 77 D CA 1.329 55.345 54.000 0.026 0.000 0.854 77 D CB -0.104 40.699 40.800 0.004 0.000 0.936 77 D HN 0.528 nan 8.370 nan 0.000 0.462 78 Q N -1.073 118.667 119.800 -0.101 0.000 2.472 78 Q HA 0.003 4.345 4.340 0.003 0.000 0.208 78 Q C 0.691 176.320 176.000 -0.618 0.000 0.958 78 Q CA 0.438 56.003 55.803 -0.397 0.000 0.932 78 Q CB 0.133 28.504 28.738 -0.611 0.000 1.007 78 Q HN 0.423 nan 8.270 nan 0.000 0.508 79 F N -1.009 118.946 119.950 0.007 0.000 2.772 79 F HA 0.205 4.734 4.527 0.003 0.000 0.316 79 F C 1.438 177.316 175.800 0.130 0.000 1.114 79 F CA -0.224 57.798 58.000 0.037 0.000 1.191 79 F CB 0.204 39.153 39.000 -0.085 0.000 1.065 79 F HN -0.115 nan 8.300 nan 0.000 0.534 80 L N 0.022 121.360 121.223 0.192 0.000 2.079 80 L HA -0.141 4.201 4.340 0.003 0.000 0.210 80 L C 0.273 177.238 176.870 0.159 0.000 1.081 80 L CA 1.697 56.627 54.840 0.149 0.000 0.752 80 L CB -0.262 41.842 42.059 0.076 0.000 0.896 80 L HN 0.123 nan 8.230 nan 0.000 0.433 81 E N -0.162 120.128 120.200 0.150 0.000 2.235 81 E HA 0.341 4.692 4.350 0.003 0.000 0.252 81 E C -1.164 175.543 176.600 0.179 0.000 0.886 81 E CA -0.430 56.033 56.400 0.105 0.000 0.767 81 E CB 1.307 31.033 29.700 0.044 0.000 1.205 81 E HN 0.067 nan 8.360 nan 0.000 0.421 82 F N -0.081 119.913 119.950 0.075 0.000 2.538 82 F HA 0.752 5.280 4.527 0.002 0.000 0.325 82 F C -0.263 175.574 175.800 0.061 0.000 1.066 82 F CA -1.121 56.929 58.000 0.082 0.000 0.946 82 F CB 1.872 40.965 39.000 0.155 0.000 1.199 82 F HN 0.155 nan 8.300 nan 0.000 0.473 83 S N 1.940 117.716 115.700 0.128 0.000 2.756 83 S HA 0.664 5.135 4.470 0.003 0.000 0.303 83 S C -1.071 173.608 174.600 0.132 0.000 1.135 83 S CA -0.055 58.160 58.200 0.024 0.000 1.066 83 S CB 0.415 63.620 63.200 0.008 0.000 1.008 83 S HN 1.246 nan 8.310 nan 0.000 0.482 84 S N 2.918 118.704 115.700 0.143 0.000 2.607 84 S HA 0.567 5.039 4.470 0.003 0.000 0.273 84 S C -0.583 174.063 174.600 0.078 0.000 1.148 84 S CA -0.535 57.748 58.200 0.138 0.000 0.833 84 S CB 1.610 64.931 63.200 0.203 0.000 1.130 84 S HN 0.626 nan 8.310 nan 0.000 0.470 85 D N 0.182 120.610 120.400 0.046 0.000 2.433 85 D HA 0.283 4.924 4.640 0.003 0.000 0.211 85 D C 0.040 176.339 176.300 -0.001 0.000 1.114 85 D CA -0.010 54.004 54.000 0.024 0.000 0.837 85 D CB 0.132 40.947 40.800 0.024 0.000 0.984 85 D HN 0.349 nan 8.370 nan 0.000 0.505 86 L N 1.107 122.317 121.223 -0.023 0.000 2.529 86 L HA 0.427 4.769 4.340 0.003 0.000 0.260 86 L C -1.572 175.231 176.870 -0.111 0.000 0.997 86 L CA -0.562 54.213 54.840 -0.107 0.000 0.885 86 L CB 1.332 43.278 42.059 -0.187 0.000 1.185 86 L HN -0.092 nan 8.230 nan 0.000 0.442 87 I N 5.522 126.030 120.570 -0.102 0.000 2.301 87 I HA 0.292 4.464 4.170 0.003 0.000 0.292 87 I C -0.445 175.557 176.117 -0.193 0.000 1.046 87 I CA -0.196 61.025 61.300 -0.133 0.000 1.282 87 I CB 0.903 38.849 38.000 -0.091 0.000 1.409 87 I HN 0.434 nan 8.210 nan 0.000 0.484 88 I N 6.822 127.262 120.570 -0.218 0.000 2.307 88 I HA 0.197 4.369 4.170 0.003 0.000 0.289 88 I C 0.355 176.333 176.117 -0.231 0.000 1.021 88 I CA -0.101 61.071 61.300 -0.214 0.000 1.224 88 I CB 0.594 38.477 38.000 -0.195 0.000 1.376 88 I HN 0.508 nan 8.210 nan 0.000 0.470 89 E N 6.337 126.414 120.200 -0.206 0.000 2.283 89 E HA 0.435 4.787 4.350 0.003 0.000 0.278 89 E C -0.387 176.112 176.600 -0.168 0.000 1.027 89 E CA -0.781 55.495 56.400 -0.206 0.000 0.843 89 E CB 1.117 30.709 29.700 -0.180 0.000 1.062 89 E HN 0.321 nan 8.360 nan 0.000 0.401 90 R N 1.890 122.289 120.500 -0.169 0.000 2.832 90 R HA 0.283 4.625 4.340 0.003 0.000 0.271 90 R C 0.869 177.103 176.300 -0.109 0.000 0.996 90 R CA -0.681 55.341 56.100 -0.129 0.000 0.977 90 R CB 0.893 31.118 30.300 -0.125 0.000 1.168 90 R HN 0.540 nan 8.270 nan 0.000 0.482 91 R N 1.320 121.770 120.500 -0.083 0.000 2.105 91 R HA -0.146 4.196 4.340 0.003 0.000 0.239 91 R C 1.358 177.620 176.300 -0.064 0.000 1.135 91 R CA 1.969 58.028 56.100 -0.067 0.000 0.967 91 R CB 0.229 30.498 30.300 -0.052 0.000 0.861 91 R HN 0.594 nan 8.270 nan 0.000 0.442 92 E N -0.170 119.990 120.200 -0.065 0.000 2.489 92 E HA 0.011 4.362 4.350 0.003 0.000 0.193 92 E C 0.203 176.763 176.600 -0.066 0.000 1.057 92 E CA 0.327 56.694 56.400 -0.055 0.000 0.866 92 E CB 0.148 29.821 29.700 -0.045 0.000 0.916 92 E HN 0.277 nan 8.360 nan 0.000 0.500 93 G N 1.590 110.335 108.800 -0.092 0.000 2.406 93 G HA2 0.313 4.275 3.960 0.003 0.000 0.251 93 G HA3 0.313 4.275 3.960 0.003 0.000 0.251 93 G C -0.169 174.679 174.900 -0.085 0.000 1.271 93 G CA 0.223 45.255 45.100 -0.113 0.000 0.859 93 G HN 0.215 nan 8.290 nan 0.000 0.540 94 T N -0.686 113.826 114.554 -0.069 0.000 2.893 94 T HA 0.428 4.780 4.350 0.003 0.000 0.293 94 T C -0.007 174.675 174.700 -0.030 0.000 1.027 94 T CA -0.878 61.200 62.100 -0.037 0.000 0.988 94 T CB 2.553 71.416 68.868 -0.007 0.000 1.043 94 T HN 0.310 nan 8.240 nan 0.000 0.461 95 D N 0.985 121.383 120.400 -0.004 0.000 2.305 95 D HA 0.161 4.803 4.640 0.003 0.000 0.206 95 D C 1.058 177.425 176.300 0.112 0.000 0.974 95 D CA 0.597 54.605 54.000 0.015 0.000 0.871 95 D CB 0.429 41.236 40.800 0.011 0.000 0.947 95 D HN 0.758 nan 8.370 nan 0.000 0.516 96 I N -1.912 118.746 120.570 0.146 0.000 2.910 96 I HA 0.385 4.557 4.170 0.003 0.000 0.310 96 I C 1.014 177.242 176.117 0.185 0.000 1.043 96 I CA -0.944 60.509 61.300 0.256 0.000 1.053 96 I CB 2.103 40.256 38.000 0.254 0.000 1.242 96 I HN -0.155 nan 8.210 nan 0.000 0.452 97 c N 0.315 119.033 118.600 0.195 0.000 2.403 97 c HA 0.345 4.917 4.570 0.003 0.000 0.380 97 c C 0.880 175.052 174.090 0.136 0.000 1.490 97 c CA -0.199 56.167 56.329 0.062 0.000 2.457 97 c CB -0.779 41.674 42.510 -0.096 0.000 2.341 97 c HN 0.761 nan 8.230 nan 0.000 0.626 98 Y N 4.366 124.715 120.300 0.082 0.000 2.425 98 Y HA 0.440 4.991 4.550 0.003 0.000 0.331 98 Y C -2.302 173.704 175.900 0.176 0.000 1.157 98 Y CA -1.607 56.585 58.100 0.154 0.000 1.372 98 Y CB 0.167 38.760 38.460 0.221 0.000 1.253 98 Y HN 0.215 nan 8.280 nan 0.000 0.536 99 P HA 0.244 nan 4.420 nan 0.000 0.265 99 P C -0.363 176.999 177.300 0.103 0.000 1.187 99 P CA 0.923 63.996 63.100 -0.046 0.000 0.766 99 P CB 0.515 32.104 31.700 -0.184 0.000 0.820 100 G N 0.963 109.812 108.800 0.082 0.000 2.359 100 G HA2 0.468 4.429 3.960 0.003 0.000 0.293 100 G HA3 0.468 4.429 3.960 0.003 0.000 0.293 100 G C -1.876 173.059 174.900 0.058 0.000 1.300 100 G CA -0.841 44.295 45.100 0.059 0.000 0.888 100 G HN 0.779 nan 8.290 nan 0.000 0.541 101 R N -1.403 119.101 120.500 0.007 0.000 2.664 101 R HA 0.613 4.955 4.340 0.003 0.000 0.266 101 R C -1.715 174.577 176.300 -0.014 0.000 1.046 101 R CA -1.020 55.119 56.100 0.064 0.000 0.885 101 R CB 0.690 31.038 30.300 0.080 0.000 1.254 101 R HN 0.427 nan 8.270 nan 0.000 0.465 102 F N 1.696 121.649 119.950 0.005 0.000 2.443 102 F HA 0.198 4.726 4.527 0.003 0.000 0.353 102 F C 1.143 176.978 175.800 0.059 0.000 1.101 102 F CA 0.360 58.366 58.000 0.010 0.000 1.226 102 F CB 1.407 40.409 39.000 0.003 0.000 1.140 102 F HN 0.535 nan 8.300 nan 0.000 0.557 103 T N 0.540 115.223 114.554 0.216 0.000 2.884 103 T HA 0.155 4.507 4.350 0.003 0.000 0.298 103 T C 0.389 175.323 174.700 0.390 0.000 0.998 103 T CA -0.623 61.630 62.100 0.255 0.000 1.124 103 T CB 0.404 69.442 68.868 0.283 0.000 0.931 103 T HN 0.739 nan 8.240 nan 0.000 0.531 104 N N 1.386 120.263 118.700 0.295 0.000 2.735 104 N HA -0.224 4.518 4.740 0.003 0.000 0.248 104 N C 1.269 177.008 175.510 0.382 0.000 1.083 104 N CA 0.864 54.111 53.050 0.329 0.000 0.703 104 N CB -0.594 38.093 38.487 0.333 0.000 1.005 104 N HN 1.007 nan 8.380 nan 0.000 0.550 105 E N 0.311 120.666 120.200 0.259 0.000 2.130 105 E HA -0.259 4.092 4.350 0.003 0.000 0.196 105 E C 1.468 178.062 176.600 -0.009 0.000 0.998 105 E CA 1.473 57.941 56.400 0.113 0.000 0.806 105 E CB -0.126 29.629 29.700 0.092 0.000 0.738 105 E HN 0.376 nan 8.360 nan 0.000 0.459 106 E N 1.021 121.243 120.200 0.038 0.000 2.107 106 E HA -0.067 4.285 4.350 0.003 0.000 0.191 106 E C 2.070 178.673 176.600 0.006 0.000 0.982 106 E CA 1.316 57.714 56.400 -0.004 0.000 0.809 106 E CB -0.099 29.608 29.700 0.013 0.000 0.756 106 E HN 0.257 nan 8.360 nan 0.000 0.459 107 S N 0.409 116.170 115.700 0.101 0.000 2.365 107 S HA -0.191 4.281 4.470 0.003 0.000 0.225 107 S C 1.742 176.358 174.600 0.027 0.000 1.039 107 S CA 1.201 59.493 58.200 0.153 0.000 1.033 107 S CB -0.417 62.994 63.200 0.351 0.000 0.887 107 S HN 0.236 nan 8.310 nan 0.000 0.447 108 L N 1.884 123.030 121.223 -0.128 0.000 2.056 108 L HA 0.016 4.358 4.340 0.003 0.000 0.207 108 L C 2.291 178.920 176.870 -0.403 0.000 1.078 108 L CA 1.589 56.077 54.840 -0.586 0.000 0.749 108 L CB -0.558 40.870 42.059 -1.052 0.000 0.901 108 L HN 0.141 nan 8.230 nan 0.000 0.433 109 R N -1.045 119.277 120.500 -0.297 0.000 2.091 109 R HA -0.193 4.149 4.340 0.003 0.000 0.238 109 R C 2.227 178.415 176.300 -0.186 0.000 1.136 109 R CA 1.833 57.788 56.100 -0.243 0.000 0.959 109 R CB -0.367 29.816 30.300 -0.194 0.000 0.856 109 R HN 0.542 nan 8.270 nan 0.000 0.437 110 Q N 0.184 119.902 119.800 -0.137 0.000 2.124 110 Q HA -0.112 4.229 4.340 0.003 0.000 0.202 110 Q C 2.103 178.023 176.000 -0.134 0.000 0.977 110 Q CA 1.210 56.952 55.803 -0.102 0.000 0.850 110 Q CB -0.029 28.680 28.738 -0.048 0.000 0.901 110 Q HN 0.391 nan 8.270 nan 0.000 0.429 111 I N 0.185 120.653 120.570 -0.170 0.000 2.353 111 I HA -0.256 3.915 4.170 0.003 0.000 0.248 111 I C 2.018 177.894 176.117 -0.401 0.000 1.119 111 I CA 0.915 62.065 61.300 -0.249 0.000 1.417 111 I CB -0.113 37.765 38.000 -0.203 0.000 1.078 111 I HN 0.187 nan 8.210 nan 0.000 0.421 112 L N 0.144 121.171 121.223 -0.327 0.000 2.109 112 L HA -0.129 4.213 4.340 0.003 0.000 0.207 112 L C 2.726 179.488 176.870 -0.180 0.000 1.086 112 L CA 1.187 55.862 54.840 -0.275 0.000 0.760 112 L CB -0.472 41.480 42.059 -0.177 0.000 0.910 112 L HN 0.152 nan 8.230 nan 0.000 0.437 113 R N 0.438 120.845 120.500 -0.155 0.000 2.120 113 R HA -0.166 4.175 4.340 0.003 0.000 0.234 113 R C 1.933 178.176 176.300 -0.095 0.000 1.123 113 R CA 1.451 57.488 56.100 -0.105 0.000 0.975 113 R CB -0.181 30.057 30.300 -0.104 0.000 0.866 113 R HN 0.480 nan 8.270 nan 0.000 0.446 114 R N -0.065 120.351 120.500 -0.140 0.000 2.432 114 R HA 0.134 4.475 4.340 0.003 0.000 0.260 114 R C 1.462 177.657 176.300 -0.175 0.000 0.935 114 R CA 0.624 56.650 56.100 -0.123 0.000 1.080 114 R CB 0.257 30.495 30.300 -0.104 0.000 1.155 114 R HN -0.002 nan 8.270 nan 0.000 0.531 115 S N 0.245 115.781 115.700 -0.274 0.000 2.453 115 S HA 0.060 4.531 4.470 0.003 0.000 0.231 115 S C 1.667 176.176 174.600 -0.152 0.000 1.005 115 S CA 0.522 58.482 58.200 -0.399 0.000 0.949 115 S CB -0.202 62.583 63.200 -0.691 0.000 0.774 115 S HN 0.642 nan 8.310 nan 0.000 0.510 116 G N 0.334 109.080 108.800 -0.091 0.000 2.143 116 G HA2 0.270 4.232 3.960 0.003 0.000 0.249 116 G HA3 0.270 4.232 3.960 0.003 0.000 0.249 116 G C 0.895 175.728 174.900 -0.110 0.000 0.981 116 G CA 0.103 45.174 45.100 -0.048 0.000 0.665 116 G HN 1.956 nan 8.290 nan 0.000 0.528 117 G N -1.066 107.580 108.800 -0.257 0.000 2.612 117 G HA2 0.371 4.333 3.960 0.003 0.000 0.686 117 G HA3 0.371 4.333 3.960 0.003 0.000 0.686 117 G C -0.286 174.280 174.900 -0.555 0.000 1.274 117 G CA -0.166 44.429 45.100 -0.841 0.000 0.849 117 G HN 1.957 nan 8.290 nan 0.000 0.595 118 I N -1.844 118.276 120.570 -0.751 0.000 2.509 118 I HA 0.849 5.021 4.170 0.003 0.000 0.293 118 I C 0.471 176.499 176.117 -0.147 0.000 1.020 118 I CA -0.783 60.377 61.300 -0.234 0.000 1.088 118 I CB 2.258 40.198 38.000 -0.101 0.000 1.267 118 I HN 1.132 nan 8.210 nan 0.000 0.430 119 G N 5.178 113.962 108.800 -0.026 0.000 2.372 119 G HA2 0.452 4.414 3.960 0.003 0.000 0.323 119 G HA3 0.452 4.414 3.960 0.003 0.000 0.323 119 G C -0.682 174.263 174.900 0.075 0.000 1.152 119 G CA -0.718 44.397 45.100 0.026 0.000 0.906 119 G HN 0.548 nan 8.290 nan 0.000 0.460 120 K N 1.266 121.699 120.400 0.056 0.000 2.110 120 K HA 0.422 4.743 4.320 0.003 0.000 0.263 120 K C -0.536 176.122 176.600 0.096 0.000 0.975 120 K CA -0.398 55.924 56.287 0.058 0.000 0.895 120 K CB 2.560 35.077 32.500 0.027 0.000 1.060 120 K HN 0.705 nan 8.250 nan 0.000 0.448 121 E N 0.662 120.931 120.200 0.115 0.000 2.308 121 E HA 0.117 4.469 4.350 0.003 0.000 0.275 121 E C -1.368 175.257 176.600 0.040 0.000 0.890 121 E CA -0.334 56.141 56.400 0.125 0.000 0.754 121 E CB 1.931 31.803 29.700 0.286 0.000 1.207 121 E HN 0.434 nan 8.360 nan 0.000 0.426 122 S N 3.996 119.704 115.700 0.013 0.000 2.516 122 S HA 0.094 4.566 4.470 0.003 0.000 0.282 122 S C 1.199 175.731 174.600 -0.114 0.000 1.286 122 S CA -0.024 58.146 58.200 -0.049 0.000 1.066 122 S CB 0.406 63.595 63.200 -0.018 0.000 0.884 122 S HN 0.629 nan 8.310 nan 0.000 0.491 123 M N 4.190 123.593 119.600 -0.329 0.000 2.319 123 M HA 0.133 4.615 4.480 0.003 0.000 0.265 123 M C 1.455 177.492 176.300 -0.437 0.000 1.068 123 M CA 0.937 55.859 55.300 -0.631 0.000 1.118 123 M CB -0.355 31.556 32.600 -1.149 0.000 1.395 123 M HN 0.930 nan 8.290 nan 0.000 0.435 124 G N 1.466 110.068 108.800 -0.329 0.000 2.370 124 G HA2 -0.231 3.731 3.960 0.003 0.000 0.268 124 G HA3 -0.231 3.731 3.960 0.003 0.000 0.268 124 G C -0.424 174.438 174.900 -0.063 0.000 1.122 124 G CA -0.583 44.441 45.100 -0.127 0.000 0.963 124 G HN 0.419 nan 8.290 nan 0.000 0.500 125 F N 1.201 121.169 119.950 0.029 0.000 2.410 125 F HA 0.597 5.125 4.527 0.003 0.000 0.349 125 F C 1.185 176.840 175.800 -0.241 0.000 1.117 125 F CA -0.230 57.705 58.000 -0.107 0.000 1.104 125 F CB 1.876 40.840 39.000 -0.060 0.000 1.122 125 F HN 0.262 nan 8.300 nan 0.000 0.483 126 T N -0.130 114.322 114.554 -0.170 0.000 2.912 126 T HA 0.655 5.007 4.350 0.003 0.000 0.288 126 T C -1.198 173.234 174.700 -0.447 0.000 1.030 126 T CA -0.808 61.186 62.100 -0.177 0.000 1.020 126 T CB 1.698 70.559 68.868 -0.012 0.000 1.056 126 T HN 0.379 nan 8.240 nan 0.000 0.480 127 Y N 0.132 120.506 120.300 0.124 0.000 2.545 127 Y HA 0.679 5.231 4.550 0.003 0.000 0.348 127 Y C 0.231 176.162 175.900 0.052 0.000 1.002 127 Y CA -0.888 57.269 58.100 0.095 0.000 1.039 127 Y CB 2.660 41.191 38.460 0.119 0.000 1.271 127 Y HN 1.065 nan 8.280 nan 0.000 0.467 128 S N -0.512 115.293 115.700 0.175 0.000 2.536 128 S HA 0.643 5.114 4.470 0.003 0.000 0.271 128 S C 0.198 174.817 174.600 0.032 0.000 1.134 128 S CA -0.404 57.846 58.200 0.084 0.000 0.897 128 S CB 1.541 64.770 63.200 0.048 0.000 1.094 128 S HN 1.709 nan 8.310 nan 0.000 0.473 129 G N 1.169 109.969 108.800 0.001 0.000 2.176 129 G HA2 -0.197 3.764 3.960 0.003 0.000 0.253 129 G HA3 -0.197 3.764 3.960 0.003 0.000 0.253 129 G C -0.052 174.793 174.900 -0.092 0.000 0.979 129 G CA 0.466 45.539 45.100 -0.046 0.000 0.641 129 G HN 1.790 nan 8.290 nan 0.000 0.530 130 I N -3.828 116.699 120.570 -0.072 0.000 3.264 130 I HA 0.849 5.021 4.170 0.003 0.000 0.315 130 I C 0.027 176.123 176.117 -0.035 0.000 1.154 130 I CA -1.948 59.287 61.300 -0.107 0.000 0.962 130 I CB 1.343 39.201 38.000 -0.237 0.000 1.265 130 I HN -0.053 nan 8.210 nan 0.000 0.463 131 R N 0.186 120.669 120.500 -0.028 0.000 2.500 131 R HA 0.565 4.907 4.340 0.003 0.000 0.277 131 R C 0.121 176.391 176.300 -0.050 0.000 1.026 131 R CA 0.140 56.216 56.100 -0.040 0.000 1.058 131 R CB 1.271 31.524 30.300 -0.079 0.000 1.078 131 R HN 0.899 nan 8.270 nan 0.000 0.509 132 T N -3.268 111.251 114.554 -0.058 0.000 3.087 132 T HA 0.007 4.359 4.350 0.003 0.000 0.283 132 T C 0.409 175.076 174.700 -0.055 0.000 0.956 132 T CA -0.532 61.526 62.100 -0.069 0.000 0.894 132 T CB -0.005 68.847 68.868 -0.027 0.000 1.160 132 T HN 0.635 nan 8.240 nan 0.000 0.532 133 N N 1.708 120.353 118.700 -0.091 0.000 2.327 133 N HA 0.195 4.937 4.740 0.003 0.000 0.231 133 N C 0.666 176.056 175.510 -0.200 0.000 1.130 133 N CA -0.376 52.615 53.050 -0.099 0.000 0.845 133 N CB -0.001 38.439 38.487 -0.079 0.000 1.073 133 N HN 0.415 nan 8.380 nan 0.000 0.496 134 G N -0.076 108.540 108.800 -0.307 0.000 2.313 134 G HA2 0.463 4.424 3.960 0.003 0.000 0.250 134 G HA3 0.463 4.424 3.960 0.003 0.000 0.250 134 G C -0.422 174.224 174.900 -0.424 0.000 1.281 134 G CA 0.014 44.743 45.100 -0.618 0.000 0.917 134 G HN 0.543 nan 8.290 nan 0.000 0.501 135 A N 1.852 124.430 122.820 -0.402 0.000 2.527 135 A HA 0.925 5.247 4.320 0.003 0.000 0.293 135 A C -0.251 177.318 177.584 -0.025 0.000 1.117 135 A CA -0.426 51.564 52.037 -0.079 0.000 0.723 135 A CB 2.269 21.246 19.000 -0.039 0.000 1.313 135 A HN 1.208 nan 8.150 nan 0.000 0.411 136 T N -1.149 113.509 114.554 0.173 0.000 2.900 136 T HA 0.478 4.830 4.350 0.003 0.000 0.303 136 T C 1.009 175.813 174.700 0.173 0.000 1.142 136 T CA 0.369 62.607 62.100 0.229 0.000 1.007 136 T CB 1.338 70.495 68.868 0.481 0.000 1.156 136 T HN 1.563 nan 8.240 nan 0.000 0.490 137 S N 2.096 117.884 115.700 0.145 0.000 2.481 137 S HA 0.111 4.582 4.470 0.003 0.000 0.231 137 S C 2.209 176.867 174.600 0.096 0.000 0.996 137 S CA 0.695 58.951 58.200 0.095 0.000 0.942 137 S CB -0.440 62.800 63.200 0.068 0.000 0.768 137 S HN 0.873 nan 8.310 nan 0.000 0.520 138 A N 0.601 123.508 122.820 0.144 0.000 1.929 138 A HA 0.121 4.442 4.320 0.003 0.000 0.216 138 A C 1.363 178.992 177.584 0.075 0.000 1.176 138 A CA 0.779 52.881 52.037 0.108 0.000 0.628 138 A CB -0.889 18.189 19.000 0.131 0.000 0.816 138 A HN 0.664 nan 8.150 nan 0.000 0.444 139 c N 1.030 119.682 118.600 0.085 0.000 2.225 139 c HA 0.469 5.041 4.570 0.003 0.000 0.437 139 c C 0.715 174.814 174.090 0.016 0.000 1.039 139 c CA -0.709 55.615 56.329 -0.007 0.000 1.406 139 c CB -1.541 40.902 42.510 -0.111 0.000 1.548 139 c HN 0.444 nan 8.230 nan 0.000 0.515 140 T N 2.780 117.343 114.554 0.014 0.000 2.780 140 T HA 0.383 4.734 4.350 0.003 0.000 0.294 140 T C -0.017 174.687 174.700 0.007 0.000 0.949 140 T CA -0.021 62.090 62.100 0.018 0.000 1.074 140 T CB 0.063 68.942 68.868 0.019 0.000 0.910 140 T HN 0.779 nan 8.240 nan 0.000 0.501 141 R N 4.373 124.880 120.500 0.012 0.000 2.985 141 R HA 0.357 4.699 4.340 0.003 0.000 0.259 141 R C -0.502 175.806 176.300 0.012 0.000 1.815 141 R CA -0.177 55.928 56.100 0.009 0.000 1.278 141 R CB -0.001 30.303 30.300 0.007 0.000 1.403 141 R HN 0.930 nan 8.270 nan 0.000 0.534 145 S N 0.216 115.926 115.700 0.018 0.000 2.462 145 S HA 0.774 5.245 4.470 0.003 0.000 0.294 145 S C 0.299 174.925 174.600 0.043 0.000 1.144 145 S CA 0.227 58.446 58.200 0.032 0.000 1.088 145 S CB 1.286 64.498 63.200 0.021 0.000 1.009 145 S HN 1.345 nan 8.310 nan 0.000 0.484 146 S N 2.941 118.686 115.700 0.075 0.000 3.341 146 S HA 0.851 5.323 4.470 0.003 0.000 0.326 146 S C -1.194 173.546 174.600 0.233 0.000 1.178 146 S CA -0.537 57.733 58.200 0.117 0.000 1.002 146 S CB 0.753 64.004 63.200 0.085 0.000 1.385 146 S HN 0.497 nan 8.310 nan 0.000 0.710 147 F N -0.553 119.391 119.950 -0.009 0.000 3.049 147 F HA 0.628 5.157 4.527 0.003 0.000 0.329 147 F C -1.788 173.953 175.800 -0.099 0.000 1.208 147 F CA -1.979 56.003 58.000 -0.030 0.000 0.956 147 F CB 0.492 39.560 39.000 0.114 0.000 1.469 147 F HN 0.663 nan 8.300 nan 0.000 0.516 148 Y N 1.934 121.778 120.300 -0.760 0.000 2.496 148 Y HA 0.378 4.930 4.550 0.003 0.000 0.334 148 Y C 1.271 177.061 175.900 -0.184 0.000 1.080 148 Y CA 0.436 58.232 58.100 -0.508 0.000 1.355 148 Y CB 0.726 38.750 38.460 -0.726 0.000 1.193 148 Y HN 0.613 nan 8.280 nan 0.000 0.523 149 A N 2.700 125.546 122.820 0.044 0.000 2.024 149 A HA -0.160 4.162 4.320 0.003 0.000 0.220 149 A C 1.690 179.319 177.584 0.074 0.000 1.164 149 A CA 1.514 53.590 52.037 0.066 0.000 0.643 149 A CB -0.160 18.867 19.000 0.045 0.000 0.806 149 A HN 0.769 nan 8.150 nan 0.000 0.451 150 E N -1.118 119.113 120.200 0.050 0.000 2.474 150 E HA 0.163 4.514 4.350 0.003 0.000 0.195 150 E C -0.114 176.520 176.600 0.057 0.000 1.039 150 E CA 0.159 56.580 56.400 0.036 0.000 0.881 150 E CB 0.166 29.862 29.700 -0.007 0.000 0.970 150 E HN 0.476 nan 8.360 nan 0.000 0.486 151 M N 0.690 120.354 119.600 0.106 0.000 2.528 151 M HA 0.379 4.861 4.480 0.003 0.000 0.321 151 M C -0.111 176.416 176.300 0.378 0.000 1.153 151 M CA -0.574 54.834 55.300 0.180 0.000 0.951 151 M CB 2.143 34.816 32.600 0.122 0.000 1.705 151 M HN -0.362 nan 8.290 nan 0.000 0.451 152 K N 1.348 121.913 120.400 0.276 0.000 2.323 152 K HA 0.306 4.628 4.320 0.003 0.000 0.259 152 K C -1.269 175.384 176.600 0.089 0.000 0.947 152 K CA -0.412 55.994 56.287 0.198 0.000 0.819 152 K CB 2.361 34.919 32.500 0.098 0.000 1.109 152 K HN 0.626 nan 8.250 nan 0.000 0.429 153 W N 6.190 127.299 121.300 -0.317 0.000 2.387 153 W HA 0.252 4.914 4.660 0.003 0.000 0.310 153 W C -0.835 175.514 176.519 -0.283 0.000 1.181 153 W CA -1.078 55.965 57.345 -0.504 0.000 1.333 153 W CB -0.012 28.837 29.460 -1.019 0.000 1.286 153 W HN 0.431 nan 8.180 nan 0.000 0.455 154 L N 7.874 129.261 121.223 0.273 0.000 2.275 154 L HA 0.394 4.735 4.340 0.003 0.000 0.288 154 L C -0.152 176.997 176.870 0.465 0.000 1.046 154 L CA -0.803 54.197 54.840 0.267 0.000 0.805 154 L CB 0.660 42.892 42.059 0.288 0.000 1.193 154 L HN 0.186 nan 8.230 nan 0.000 0.426 155 L N 1.227 122.641 121.223 0.319 0.000 2.235 155 L HA 0.545 4.886 4.340 0.003 0.000 0.260 155 L C 0.306 177.398 176.870 0.369 0.000 1.025 155 L CA -0.301 54.684 54.840 0.241 0.000 0.836 155 L CB 1.927 43.898 42.059 -0.148 0.000 1.395 155 L HN 0.457 nan 8.230 nan 0.000 0.443 156 S N -0.158 115.691 115.700 0.249 0.000 2.652 156 S HA 0.192 4.664 4.470 0.003 0.000 0.270 156 S C 0.837 175.438 174.600 0.002 0.000 1.243 156 S CA -0.564 57.712 58.200 0.127 0.000 0.999 156 S CB 0.649 63.938 63.200 0.148 0.000 0.973 156 S HN 0.541 nan 8.310 nan 0.000 0.544 157 N N 2.312 120.996 118.700 -0.027 0.000 2.430 157 N HA -0.106 4.636 4.740 0.003 0.000 0.186 157 N C 0.601 176.085 175.510 -0.044 0.000 1.032 157 N CA 0.277 53.303 53.050 -0.040 0.000 0.893 157 N CB -0.614 37.850 38.487 -0.038 0.000 0.957 157 N HN 0.496 nan 8.380 nan 0.000 0.442 158 N N 0.721 119.415 118.700 -0.010 0.000 1.807 158 N HA -0.220 4.522 4.740 0.003 0.000 0.228 158 N C 0.267 175.799 175.510 0.036 0.000 1.263 158 N CA 0.666 53.727 53.050 0.018 0.000 0.887 158 N CB -0.497 38.000 38.487 0.016 0.000 1.328 158 N HN 0.291 nan 8.380 nan 0.000 0.660 159 A N 0.197 123.038 122.820 0.034 0.000 2.332 159 A HA 0.590 4.912 4.320 0.003 0.000 0.258 159 A C 0.510 178.148 177.584 0.090 0.000 1.087 159 A CA -0.090 51.973 52.037 0.044 0.000 0.802 159 A CB 0.583 19.596 19.000 0.022 0.000 1.042 159 A HN 0.260 nan 8.150 nan 0.000 0.489 160 A N 0.854 123.723 122.820 0.082 0.000 2.409 160 A HA 0.497 4.819 4.320 0.003 0.000 0.267 160 A C -0.351 177.324 177.584 0.151 0.000 1.127 160 A CA -0.232 51.877 52.037 0.121 0.000 0.795 160 A CB -0.341 18.707 19.000 0.079 0.000 1.061 160 A HN 0.849 nan 8.150 nan 0.000 0.502 161 F N 5.951 125.960 119.950 0.099 0.000 2.445 161 F HA 0.420 4.949 4.527 0.003 0.000 0.359 161 F C -1.597 174.246 175.800 0.071 0.000 1.101 161 F CA -1.822 56.248 58.000 0.116 0.000 1.177 161 F CB 1.060 40.177 39.000 0.196 0.000 1.110 161 F HN 0.420 nan 8.300 nan 0.000 0.522 162 P HA 0.043 nan 4.420 nan 0.000 0.279 162 P C -1.356 175.986 177.300 0.069 0.000 1.239 162 P CA -0.470 62.624 63.100 -0.009 0.000 0.789 162 P CB 1.073 32.704 31.700 -0.116 0.000 0.933 163 Q N 2.324 122.143 119.800 0.033 0.000 2.263 163 Q HA 0.208 4.550 4.340 0.003 0.000 0.289 163 Q C -0.678 175.236 176.000 -0.143 0.000 1.061 163 Q CA 1.089 56.868 55.803 -0.039 0.000 0.927 163 Q CB -0.011 28.699 28.738 -0.047 0.000 1.154 163 Q HN 0.456 nan 8.270 nan 0.000 0.378 164 M N 2.453 121.856 119.600 -0.329 0.000 2.572 164 M HA 0.531 5.013 4.480 0.003 0.000 0.299 164 M C -1.272 174.674 176.300 -0.590 0.000 1.205 164 M CA -0.381 54.643 55.300 -0.460 0.000 0.876 164 M CB 2.621 34.879 32.600 -0.571 0.000 1.728 164 M HN 0.601 nan 8.290 nan 0.000 0.458 165 T N 3.492 117.836 114.554 -0.350 0.000 2.965 165 T HA 0.497 4.848 4.350 0.003 0.000 0.306 165 T C -1.190 173.433 174.700 -0.128 0.000 0.991 165 T CA -0.945 61.016 62.100 -0.231 0.000 1.001 165 T CB 0.963 69.748 68.868 -0.138 0.000 0.984 165 T HN 0.362 nan 8.240 nan 0.000 0.446 166 K N 2.203 122.567 120.400 -0.060 0.000 2.323 166 K HA 0.832 5.153 4.320 0.003 0.000 0.259 166 K C -0.765 175.862 176.600 0.044 0.000 0.947 166 K CA -0.663 55.528 56.287 -0.160 0.000 0.819 166 K CB 2.449 34.591 32.500 -0.596 0.000 1.109 166 K HN 0.700 nan 8.250 nan 0.000 0.429 167 A N 2.757 125.693 122.820 0.193 0.000 2.386 167 A HA 0.659 4.980 4.320 0.003 0.000 0.311 167 A C -1.840 176.111 177.584 0.612 0.000 1.068 167 A CA -0.690 51.547 52.037 0.334 0.000 0.743 167 A CB 1.154 20.249 19.000 0.158 0.000 1.258 167 A HN 0.665 nan 8.150 nan 0.000 0.429 168 Y N 1.724 122.263 120.300 0.400 0.000 2.346 168 Y HA 0.581 5.133 4.550 0.003 0.000 0.332 168 Y C -0.153 175.847 175.900 0.166 0.000 0.985 168 Y CA -0.544 57.740 58.100 0.307 0.000 1.112 168 Y CB 1.307 39.971 38.460 0.339 0.000 1.170 168 Y HN 0.790 nan 8.280 nan 0.000 0.447 169 R N 4.584 124.817 120.500 -0.445 0.000 2.312 169 R HA 0.273 4.614 4.340 0.003 0.000 0.311 169 R C -0.728 175.134 176.300 -0.729 0.000 1.004 169 R CA -0.650 55.203 56.100 -0.412 0.000 0.902 169 R CB 0.632 30.816 30.300 -0.195 0.000 1.073 169 R HN 0.768 nan 8.270 nan 0.000 0.457 170 N N 5.491 123.966 118.700 -0.375 0.000 2.399 170 N HA 0.075 4.817 4.740 0.003 0.000 0.259 170 N C -2.002 173.469 175.510 -0.066 0.000 1.160 170 N CA -1.927 51.035 53.050 -0.147 0.000 0.946 170 N CB 1.359 39.896 38.487 0.084 0.000 1.156 170 N HN 0.411 nan 8.380 nan 0.000 0.489 171 P HA 0.017 nan 4.420 nan 0.000 0.221 171 P C 0.239 177.510 177.300 -0.048 0.000 1.155 171 P CA 0.709 63.778 63.100 -0.052 0.000 0.812 171 P CB 0.361 32.032 31.700 -0.047 0.000 0.801 172 R N 0.303 120.762 120.500 -0.068 0.000 2.822 172 R HA 0.127 4.469 4.340 0.003 0.000 0.277 172 R C 0.425 176.707 176.300 -0.030 0.000 1.102 172 R CA 0.130 56.139 56.100 -0.151 0.000 1.207 172 R CB -0.467 29.539 30.300 -0.490 0.000 1.139 172 R HN 0.059 nan 8.270 nan 0.000 0.557 173 N N 0.230 118.908 118.700 -0.036 0.000 2.251 173 N HA 0.032 4.773 4.740 0.003 0.000 0.217 173 N C -0.827 174.714 175.510 0.052 0.000 1.124 173 N CA 0.142 53.198 53.050 0.011 0.000 0.843 173 N CB 0.345 38.830 38.487 -0.004 0.000 1.024 173 N HN 0.353 nan 8.380 nan 0.000 0.501 174 K N -0.819 119.640 120.400 0.099 0.000 2.508 174 K HA 0.509 4.831 4.320 0.003 0.000 0.260 174 K C -3.271 173.479 176.600 0.250 0.000 0.949 174 K CA -1.882 54.500 56.287 0.159 0.000 0.834 174 K CB 2.032 34.624 32.500 0.153 0.000 1.365 174 K HN -0.266 nan 8.250 nan 0.000 0.437 175 P HA -0.004 nan 4.420 nan 0.000 0.267 175 P C -0.877 176.381 177.300 -0.070 0.000 1.200 175 P CA -0.076 63.085 63.100 0.102 0.000 0.772 175 P CB 0.762 32.524 31.700 0.103 0.000 0.855 176 A N 3.353 126.073 122.820 -0.168 0.000 2.304 176 A HA 0.467 4.788 4.320 0.003 0.000 0.323 176 A C -0.627 176.758 177.584 -0.332 0.000 1.195 176 A CA -0.736 50.957 52.037 -0.572 0.000 0.826 176 A CB 0.414 19.138 19.000 -0.461 0.000 1.184 176 A HN 0.533 nan 8.150 nan 0.000 0.496 177 L N 4.631 125.583 121.223 -0.452 0.000 2.283 177 L HA 0.391 4.733 4.340 0.003 0.000 0.287 177 L C -0.662 176.181 176.870 -0.045 0.000 1.073 177 L CA -0.108 54.630 54.840 -0.170 0.000 0.822 177 L CB 0.180 42.113 42.059 -0.210 0.000 1.186 177 L HN 0.509 nan 8.230 nan 0.000 0.436 178 I N 6.492 127.154 120.570 0.153 0.000 2.331 178 I HA 0.350 4.522 4.170 0.003 0.000 0.292 178 I C -0.041 176.344 176.117 0.446 0.000 0.998 178 I CA -0.417 61.064 61.300 0.301 0.000 1.267 178 I CB 1.152 39.406 38.000 0.422 0.000 1.386 178 I HN 0.396 nan 8.210 nan 0.000 0.476 179 I N 6.147 126.937 120.570 0.367 0.000 2.603 179 I HA 0.510 4.682 4.170 0.003 0.000 0.300 179 I C -0.614 175.747 176.117 0.407 0.000 1.017 179 I CA -0.534 60.937 61.300 0.284 0.000 1.098 179 I CB 1.751 39.813 38.000 0.104 0.000 1.279 179 I HN 0.794 nan 8.210 nan 0.000 0.437 180 W N 3.111 124.484 121.300 0.121 0.000 3.118 180 W HA 0.810 5.472 4.660 0.003 0.000 0.328 180 W C -0.988 175.397 176.519 -0.224 0.000 1.239 180 W CA -1.104 56.177 57.345 -0.107 0.000 1.176 180 W CB 1.049 30.515 29.460 0.009 0.000 1.433 180 W HN 0.681 nan 8.180 nan 0.000 0.562 181 G N 0.660 109.221 108.800 -0.398 0.000 2.482 181 G HA2 0.622 4.583 3.960 0.003 0.000 0.317 181 G HA3 0.622 4.583 3.960 0.003 0.000 0.317 181 G C -2.114 172.480 174.900 -0.510 0.000 1.241 181 G CA -1.103 43.538 45.100 -0.764 0.000 0.967 181 G HN 0.633 nan 8.290 nan 0.000 0.482 182 V N 2.888 122.521 119.914 -0.468 0.000 2.334 182 V HA 0.253 4.375 4.120 0.003 0.000 0.281 182 V C -0.068 175.765 176.094 -0.435 0.000 1.016 182 V CA -0.880 61.212 62.300 -0.346 0.000 0.832 182 V CB 1.039 32.720 31.823 -0.236 0.000 0.999 182 V HN 0.838 nan 8.190 nan 0.000 0.439 183 H N 5.912 124.705 119.070 -0.462 0.000 2.782 183 H HA 0.254 4.812 4.556 0.003 0.000 0.285 183 H C -0.578 174.616 175.328 -0.223 0.000 1.093 183 H CA -0.587 55.263 56.048 -0.330 0.000 1.410 183 H CB 0.391 29.977 29.762 -0.294 0.000 1.439 183 H HN 0.669 nan 8.280 nan 0.000 0.469 184 H N 4.105 122.929 119.070 -0.409 0.000 2.723 184 H HA 0.082 4.639 4.556 0.003 0.000 0.294 184 H C 0.378 175.406 175.328 -0.501 0.000 1.079 184 H CA -0.426 55.434 56.048 -0.314 0.000 1.411 184 H CB 0.954 30.639 29.762 -0.128 0.000 1.439 184 H HN 0.544 nan 8.280 nan 0.000 0.474 185 S N 1.966 117.516 115.700 -0.251 0.000 2.608 185 S HA -0.068 4.403 4.470 0.003 0.000 0.261 185 S C 1.626 176.269 174.600 0.072 0.000 1.314 185 S CA -0.558 57.609 58.200 -0.054 0.000 0.992 185 S CB 1.264 64.564 63.200 0.168 0.000 0.935 185 S HN 0.718 nan 8.310 nan 0.000 0.564 186 E N 1.037 121.324 120.200 0.146 0.000 2.072 186 E HA -0.047 4.305 4.350 0.003 0.000 0.190 186 E C 0.559 177.209 176.600 0.083 0.000 0.982 186 E CA 1.052 57.522 56.400 0.115 0.000 0.803 186 E CB 0.071 29.850 29.700 0.131 0.000 0.755 186 E HN 0.613 nan 8.360 nan 0.000 0.453 187 S N -2.468 113.284 115.700 0.087 0.000 2.685 187 S HA 0.341 4.812 4.470 0.003 0.000 0.282 187 S C 0.959 175.605 174.600 0.076 0.000 1.159 187 S CA -0.305 57.937 58.200 0.069 0.000 0.833 187 S CB 1.284 64.518 63.200 0.057 0.000 1.151 187 S HN -0.126 nan 8.310 nan 0.000 0.485 188 V N 1.754 121.706 119.914 0.064 0.000 2.332 188 V HA -0.170 3.952 4.120 0.003 0.000 0.248 188 V C 2.784 178.921 176.094 0.071 0.000 1.055 188 V CA 2.559 64.899 62.300 0.066 0.000 1.038 188 V CB -1.340 30.514 31.823 0.052 0.000 0.651 188 V HN 1.042 nan 8.190 nan 0.000 0.450 189 S N -1.376 114.360 115.700 0.061 0.000 2.527 189 S HA -0.011 4.461 4.470 0.003 0.000 0.222 189 S C 1.670 176.306 174.600 0.060 0.000 0.985 189 S CA 0.394 58.628 58.200 0.056 0.000 0.921 189 S CB -0.145 63.079 63.200 0.041 0.000 0.772 189 S HN 0.609 nan 8.310 nan 0.000 0.529 190 E N 1.600 121.846 120.200 0.076 0.000 2.107 190 E HA -0.162 4.189 4.350 0.003 0.000 0.191 190 E C 2.113 178.778 176.600 0.107 0.000 0.982 190 E CA 0.958 57.410 56.400 0.086 0.000 0.809 190 E CB -0.244 29.528 29.700 0.120 0.000 0.756 190 E HN 0.768 nan 8.360 nan 0.000 0.459 191 Q N 0.469 120.362 119.800 0.155 0.000 2.084 191 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 191 Q C 2.099 178.225 176.000 0.209 0.000 0.978 191 Q CA 2.275 58.226 55.803 0.248 0.000 0.844 191 Q CB -0.031 28.844 28.738 0.229 0.000 0.898 191 Q HN 0.307 nan 8.270 nan 0.000 0.426 192 T N -1.917 112.714 114.554 0.129 0.000 2.951 192 T HA -0.065 4.286 4.350 0.003 0.000 0.268 192 T C 1.666 176.395 174.700 0.050 0.000 1.073 192 T CA 1.093 63.254 62.100 0.103 0.000 1.134 192 T CB -0.095 68.820 68.868 0.079 0.000 0.884 192 T HN 0.213 nan 8.240 nan 0.000 0.479 193 K N 0.630 121.036 120.400 0.010 0.000 2.103 193 K HA 0.129 4.451 4.320 0.003 0.000 0.204 193 K C 2.138 178.666 176.600 -0.121 0.000 1.052 193 K CA 0.793 57.057 56.287 -0.039 0.000 0.945 193 K CB -0.192 32.286 32.500 -0.037 0.000 0.722 193 K HN 0.383 nan 8.250 nan 0.000 0.443 194 L N -0.521 120.558 121.223 -0.241 0.000 2.102 194 L HA 0.002 4.343 4.340 0.003 0.000 0.202 194 L C 0.856 177.417 176.870 -0.515 0.000 1.076 194 L CA 0.619 55.125 54.840 -0.557 0.000 0.761 194 L CB -0.177 41.277 42.059 -1.009 0.000 0.921 194 L HN 0.094 nan 8.230 nan 0.000 0.444 195 Y N -1.183 119.184 120.300 0.111 0.000 3.012 195 Y HA 0.609 5.161 4.550 0.003 0.000 0.324 195 Y C 1.072 177.062 175.900 0.149 0.000 1.342 195 Y CA -0.934 57.260 58.100 0.158 0.000 1.076 195 Y CB -0.596 37.901 38.460 0.061 0.000 1.372 195 Y HN -0.190 nan 8.280 nan 0.000 0.688 196 G N 0.019 109.035 108.800 0.359 0.000 2.553 196 G HA2 0.401 4.363 3.960 0.003 0.000 0.278 196 G HA3 0.401 4.363 3.960 0.003 0.000 0.278 196 G C -0.472 174.527 174.900 0.166 0.000 1.349 196 G CA -0.330 44.905 45.100 0.225 0.000 1.037 196 G HN 0.617 nan 8.290 nan 0.000 0.508 197 S N -1.487 114.283 115.700 0.118 0.000 2.646 197 S HA 0.693 5.165 4.470 0.003 0.000 0.276 197 S C 0.756 175.405 174.600 0.081 0.000 1.222 197 S CA 0.479 58.733 58.200 0.091 0.000 1.014 197 S CB 0.934 64.174 63.200 0.068 0.000 0.991 197 S HN 2.516 nan 8.310 nan 0.000 0.533 198 G N 1.987 110.829 108.800 0.069 0.000 2.645 198 G HA2 -0.220 3.741 3.960 0.003 0.000 0.239 198 G HA3 -0.220 3.741 3.960 0.003 0.000 0.239 198 G C -0.678 174.253 174.900 0.053 0.000 1.331 198 G CA -0.393 44.740 45.100 0.054 0.000 0.890 198 G HN 0.997 nan 8.290 nan 0.000 0.572 199 N N 1.496 120.219 118.700 0.039 0.000 2.412 199 N HA 0.288 5.029 4.740 0.003 0.000 0.258 199 N C 0.279 175.803 175.510 0.024 0.000 1.236 199 N CA 0.455 53.523 53.050 0.030 0.000 0.882 199 N CB 0.583 39.083 38.487 0.021 0.000 1.066 199 N HN 0.486 nan 8.380 nan 0.000 0.465 200 K N 1.743 122.151 120.400 0.012 0.000 2.203 200 K HA 0.569 4.891 4.320 0.003 0.000 0.251 200 K C -0.535 176.061 176.600 -0.006 0.000 0.944 200 K CA -0.715 55.564 56.287 -0.014 0.000 0.829 200 K CB 2.324 34.787 32.500 -0.063 0.000 1.125 200 K HN 0.470 nan 8.250 nan 0.000 0.430 201 L N 2.443 123.663 121.223 -0.005 0.000 2.493 201 L HA 0.493 4.835 4.340 0.003 0.000 0.265 201 L C -1.727 175.167 176.870 0.039 0.000 0.954 201 L CA -0.683 54.169 54.840 0.020 0.000 0.844 201 L CB 1.533 43.595 42.059 0.005 0.000 1.302 201 L HN 0.507 nan 8.230 nan 0.000 0.405 202 I N 3.462 124.094 120.570 0.103 0.000 2.389 202 I HA 0.495 4.666 4.170 0.003 0.000 0.288 202 I C -0.360 175.852 176.117 0.158 0.000 0.999 202 I CA 0.003 61.383 61.300 0.133 0.000 1.129 202 I CB 2.137 40.272 38.000 0.225 0.000 1.288 202 I HN 0.487 nan 8.210 nan 0.000 0.444 203 T N 5.563 120.150 114.554 0.056 0.000 2.779 203 T HA 0.599 4.951 4.350 0.003 0.000 0.280 203 T C -0.382 174.296 174.700 -0.037 0.000 0.987 203 T CA -0.551 61.556 62.100 0.012 0.000 0.966 203 T CB 1.483 70.326 68.868 -0.041 0.000 0.933 203 T HN 0.176 nan 8.240 nan 0.000 0.442 204 V N 4.451 124.343 119.914 -0.037 0.000 2.378 204 V HA 0.547 4.669 4.120 0.003 0.000 0.288 204 V C 0.163 176.218 176.094 -0.066 0.000 1.016 204 V CA -0.829 61.337 62.300 -0.224 0.000 0.840 204 V CB 1.326 32.862 31.823 -0.479 0.000 0.994 204 V HN 0.698 nan 8.190 nan 0.000 0.431 205 R N 2.409 122.812 120.500 -0.162 0.000 2.740 205 R HA 0.838 5.180 4.340 0.003 0.000 0.282 205 R C -0.161 176.104 176.300 -0.057 0.000 0.969 205 R CA -0.164 55.905 56.100 -0.051 0.000 0.918 205 R CB 2.379 32.637 30.300 -0.070 0.000 1.175 205 R HN 0.951 nan 8.270 nan 0.000 0.464 206 S N -0.694 115.026 115.700 0.032 0.000 2.973 206 S HA 0.161 4.633 4.470 0.003 0.000 0.317 206 S C 0.628 175.249 174.600 0.035 0.000 1.196 206 S CA -0.160 58.054 58.200 0.024 0.000 0.894 206 S CB 1.014 64.240 63.200 0.045 0.000 1.292 206 S HN 0.550 nan 8.310 nan 0.000 0.614 207 S N 0.119 115.842 115.700 0.039 0.000 2.489 207 S HA 0.077 4.548 4.470 0.003 0.000 0.228 207 S C 0.906 175.533 174.600 0.043 0.000 0.995 207 S CA 0.736 58.955 58.200 0.032 0.000 0.934 207 S CB -0.744 62.473 63.200 0.028 0.000 0.771 207 S HN 0.883 nan 8.310 nan 0.000 0.522 208 K N -1.058 119.388 120.400 0.076 0.000 2.665 208 K HA 0.314 4.636 4.320 0.003 0.000 0.194 208 K C -0.969 175.720 176.600 0.148 0.000 1.135 208 K CA -0.753 55.585 56.287 0.085 0.000 1.089 208 K CB -0.049 32.499 32.500 0.081 0.000 0.817 208 K HN 0.377 nan 8.250 nan 0.000 0.506 209 Y N 1.197 121.494 120.300 -0.004 0.000 2.401 209 Y HA 0.322 4.873 4.550 0.003 0.000 0.330 209 Y C -1.828 174.053 175.900 -0.031 0.000 1.071 209 Y CA -0.464 57.635 58.100 -0.002 0.000 1.049 209 Y CB 2.038 40.517 38.460 0.031 0.000 1.239 209 Y HN 0.143 nan 8.280 nan 0.000 0.437 210 Q N 4.611 124.155 119.800 -0.426 0.000 2.359 210 Q HA 0.499 4.841 4.340 0.003 0.000 0.274 210 Q C -2.034 173.609 176.000 -0.596 0.000 1.074 210 Q CA -0.879 54.704 55.803 -0.366 0.000 0.810 210 Q CB 2.712 31.341 28.738 -0.182 0.000 1.342 210 Q HN 0.815 nan 8.270 nan 0.000 0.427 211 Q N 0.730 120.294 119.800 -0.393 0.000 2.403 211 Q HA 0.443 4.785 4.340 0.003 0.000 0.267 211 Q C -1.947 173.816 176.000 -0.396 0.000 0.991 211 Q CA -0.162 55.383 55.803 -0.431 0.000 0.906 211 Q CB 2.324 30.787 28.738 -0.457 0.000 1.422 211 Q HN 0.572 nan 8.270 nan 0.000 0.400 212 S N 2.478 117.877 115.700 -0.502 0.000 2.638 212 S HA 0.843 5.315 4.470 0.003 0.000 0.298 212 S C -1.222 172.979 174.600 -0.665 0.000 1.111 212 S CA -0.366 57.608 58.200 -0.377 0.000 1.027 212 S CB 0.558 63.645 63.200 -0.189 0.000 1.064 212 S HN 0.440 nan 8.310 nan 0.000 0.525 213 F N 0.753 120.711 119.950 0.014 0.000 2.561 213 F HA 0.438 4.966 4.527 0.003 0.000 0.313 213 F C 0.365 176.168 175.800 0.005 0.000 1.126 213 F CA -0.724 57.287 58.000 0.018 0.000 0.918 213 F CB 2.112 41.144 39.000 0.055 0.000 1.199 213 F HN 0.503 nan 8.300 nan 0.000 0.444 214 T N 0.774 115.436 114.554 0.179 0.000 2.856 214 T HA 0.666 5.017 4.350 0.003 0.000 0.283 214 T C -2.941 171.818 174.700 0.098 0.000 1.008 214 T CA -2.350 59.810 62.100 0.101 0.000 0.997 214 T CB 1.939 70.848 68.868 0.068 0.000 0.992 214 T HN 0.214 nan 8.240 nan 0.000 0.454 215 P HA 0.314 nan 4.420 nan 0.000 0.284 215 P C -0.929 176.463 177.300 0.153 0.000 1.253 215 P CA -0.630 62.441 63.100 -0.047 0.000 0.800 215 P CB 0.656 32.277 31.700 -0.130 0.000 0.961 216 N N 3.638 122.584 118.700 0.411 0.000 2.626 216 N HA 0.242 4.983 4.740 0.003 0.000 0.242 216 N C -2.354 173.258 175.510 0.170 0.000 1.005 216 N CA -1.233 51.954 53.050 0.228 0.000 0.905 216 N CB 1.639 40.212 38.487 0.142 0.000 1.128 216 N HN 0.356 nan 8.380 nan 0.000 0.512 217 P HA 0.248 nan 4.420 nan 0.000 0.274 217 P C 0.704 178.038 177.300 0.057 0.000 1.237 217 P CA 0.314 63.463 63.100 0.081 0.000 0.793 217 P CB 1.561 33.309 31.700 0.079 0.000 0.977 218 G N 0.010 108.840 108.800 0.050 0.000 2.905 218 G HA2 0.105 4.066 3.960 0.003 0.000 0.196 218 G HA3 0.105 4.066 3.960 0.003 0.000 0.196 218 G C -0.215 174.700 174.900 0.026 0.000 1.044 218 G CA 0.209 45.329 45.100 0.034 0.000 0.778 218 G HN 0.858 nan 8.290 nan 0.000 0.474 219 A N 1.251 124.082 122.820 0.018 0.000 2.411 219 A HA 0.761 5.082 4.320 0.003 0.000 0.285 219 A C 0.391 177.987 177.584 0.021 0.000 1.129 219 A CA 0.327 52.368 52.037 0.008 0.000 0.736 219 A CB 0.580 19.569 19.000 -0.017 0.000 1.186 219 A HN 1.116 nan 8.150 nan 0.000 0.445 230 I N 2.168 122.925 120.570 0.312 0.000 2.382 230 I HA 0.285 4.457 4.170 0.003 0.000 0.285 230 I C -0.866 175.024 176.117 -0.379 0.000 1.007 230 I CA -0.837 60.392 61.300 -0.118 0.000 1.142 230 I CB 1.856 39.655 38.000 -0.335 0.000 1.289 230 I HN 0.465 nan 8.210 nan 0.000 0.453 231 D N 6.271 126.431 120.400 -0.400 0.000 2.177 231 D HA 0.408 5.050 4.640 0.003 0.000 0.247 231 D C -0.698 174.978 176.300 -1.039 0.000 1.063 231 D CA 0.097 53.786 54.000 -0.518 0.000 0.867 231 D CB 1.460 42.134 40.800 -0.210 0.000 1.168 231 D HN 0.091 nan 8.370 nan 0.000 0.445 232 F N 1.767 121.133 119.950 -0.973 0.000 2.443 232 F HA 0.319 4.847 4.527 0.003 0.000 0.335 232 F C 1.010 176.106 175.800 -1.174 0.000 1.104 232 F CA -0.524 56.789 58.000 -1.145 0.000 1.013 232 F CB 1.284 39.377 39.000 -1.512 0.000 1.136 232 F HN 0.162 nan 8.300 nan 0.000 0.470 233 H N 2.124 120.778 119.070 -0.693 0.000 2.834 233 H HA 0.419 4.976 4.556 0.003 0.000 0.369 233 H C -1.006 173.707 175.328 -1.025 0.000 1.174 233 H CA -0.875 54.687 56.048 -0.809 0.000 1.165 233 H CB 2.618 31.720 29.762 -1.099 0.000 1.820 233 H HN 0.773 nan 8.280 nan 0.000 0.558 234 W N 0.856 121.738 121.300 -0.696 0.000 3.074 234 W HA 0.532 5.193 4.660 0.002 0.000 0.332 234 W C -2.196 174.318 176.519 -0.009 0.000 1.253 234 W CA -1.052 56.103 57.345 -0.317 0.000 1.180 234 W CB 0.832 30.259 29.460 -0.054 0.000 1.445 234 W HN 0.573 nan 8.180 nan 0.000 0.573 235 L N -0.297 121.145 121.223 0.365 0.000 2.568 235 L HA 0.769 5.111 4.340 0.003 0.000 0.257 235 L C -1.940 175.102 176.870 0.286 0.000 1.024 235 L CA -1.289 53.631 54.840 0.134 0.000 0.854 235 L CB 1.710 43.627 42.059 -0.238 0.000 1.460 235 L HN 0.401 nan 8.230 nan 0.000 0.409 236 L N 2.298 123.653 121.223 0.220 0.000 2.276 236 L HA 0.554 4.895 4.340 0.003 0.000 0.286 236 L C -0.715 176.227 176.870 0.120 0.000 1.024 236 L CA -0.493 54.461 54.840 0.189 0.000 0.826 236 L CB 1.528 43.730 42.059 0.239 0.000 1.211 236 L HN 0.597 nan 8.230 nan 0.000 0.422 237 L N 3.611 124.889 121.223 0.093 0.000 2.290 237 L HA 0.359 4.700 4.340 0.003 0.000 0.284 237 L C -0.113 176.810 176.870 0.088 0.000 1.078 237 L CA 0.003 54.897 54.840 0.090 0.000 0.815 237 L CB 0.571 42.700 42.059 0.116 0.000 1.162 237 L HN 0.417 nan 8.230 nan 0.000 0.435 238 D N 6.452 126.902 120.400 0.084 0.000 2.368 238 D HA 0.171 4.813 4.640 0.003 0.000 0.240 238 D C -2.331 174.016 176.300 0.078 0.000 1.169 238 D CA -1.177 52.871 54.000 0.081 0.000 0.906 238 D CB 0.228 41.069 40.800 0.069 0.000 1.187 238 D HN 0.389 nan 8.370 nan 0.000 0.435 239 P HA -0.026 nan 4.420 nan 0.000 0.266 239 P C 0.603 177.923 177.300 0.033 0.000 1.195 239 P CA 0.292 63.431 63.100 0.066 0.000 0.768 239 P CB 0.342 32.078 31.700 0.060 0.000 0.838 240 N N -0.038 118.669 118.700 0.011 0.000 2.815 240 N HA -0.214 4.528 4.740 0.003 0.000 0.247 240 N C -0.070 175.433 175.510 -0.012 0.000 1.030 240 N CA 1.207 54.251 53.050 -0.010 0.000 0.881 240 N CB -0.814 37.672 38.487 -0.002 0.000 1.134 240 N HN 0.510 nan 8.380 nan 0.000 0.582 241 D N -0.628 119.771 120.400 -0.001 0.000 2.387 241 D HA 0.525 5.167 4.640 0.003 0.000 0.255 241 D C -0.462 175.830 176.300 -0.012 0.000 1.081 241 D CA 0.321 54.324 54.000 0.004 0.000 0.994 241 D CB 1.106 41.922 40.800 0.028 0.000 1.127 241 D HN 0.048 nan 8.370 nan 0.000 0.513 242 T N 0.368 114.922 114.554 -0.001 0.000 2.886 242 T HA 0.446 4.798 4.350 0.003 0.000 0.292 242 T C -0.732 173.972 174.700 0.007 0.000 1.012 242 T CA -0.649 61.453 62.100 0.003 0.000 0.982 242 T CB 1.470 70.337 68.868 -0.001 0.000 1.018 242 T HN 0.124 nan 8.240 nan 0.000 0.451 243 V N 3.279 123.214 119.914 0.035 0.000 2.407 243 V HA 0.475 4.597 4.120 0.003 0.000 0.278 243 V C 0.261 176.246 176.094 -0.181 0.000 1.037 243 V CA -0.585 61.645 62.300 -0.116 0.000 0.900 243 V CB 1.406 33.141 31.823 -0.147 0.000 0.983 243 V HN 1.002 nan 8.190 nan 0.000 0.459 244 T N 5.858 120.233 114.554 -0.298 0.000 2.772 244 T HA 0.600 4.951 4.350 0.003 0.000 0.288 244 T C -0.602 173.868 174.700 -0.384 0.000 0.994 244 T CA -0.054 61.913 62.100 -0.222 0.000 0.951 244 T CB 0.331 69.133 68.868 -0.111 0.000 0.933 244 T HN 0.307 nan 8.240 nan 0.000 0.447 245 F N 2.716 122.638 119.950 -0.046 0.000 2.415 245 F HA 0.511 5.040 4.527 0.003 0.000 0.348 245 F C 1.116 176.855 175.800 -0.101 0.000 1.119 245 F CA -0.827 57.120 58.000 -0.088 0.000 1.069 245 F CB 1.488 40.465 39.000 -0.038 0.000 1.124 245 F HN 0.442 nan 8.300 nan 0.000 0.472 246 T N 1.645 116.217 114.554 0.030 0.000 2.841 246 T HA 0.812 5.163 4.350 0.003 0.000 0.285 246 T C -1.015 173.628 174.700 -0.095 0.000 0.991 246 T CA -0.737 61.271 62.100 -0.153 0.000 0.966 246 T CB 1.133 69.924 68.868 -0.130 0.000 0.962 246 T HN 0.467 nan 8.240 nan 0.000 0.438 247 F N 0.742 120.567 119.950 -0.209 0.000 2.688 247 F HA 0.646 5.175 4.527 0.003 0.000 0.308 247 F C -0.413 175.336 175.800 -0.085 0.000 1.117 247 F CA -1.216 56.638 58.000 -0.244 0.000 0.976 247 F CB 1.089 39.756 39.000 -0.555 0.000 1.291 247 F HN 0.481 nan 8.300 nan 0.000 0.439 248 N N 0.333 119.060 118.700 0.045 0.000 2.291 248 N HA 0.580 5.321 4.740 0.003 0.000 0.244 248 N C -0.045 175.337 175.510 -0.212 0.000 1.216 248 N CA -0.055 53.045 53.050 0.084 0.000 0.879 248 N CB 1.184 39.717 38.487 0.076 0.000 1.167 248 N HN 1.470 nan 8.380 nan 0.000 0.515 249 G N -1.176 107.247 108.800 -0.628 0.000 2.361 249 G HA2 0.479 4.441 3.960 0.003 0.000 0.331 249 G HA3 0.479 4.441 3.960 0.003 0.000 0.331 249 G C -0.268 174.093 174.900 -0.899 0.000 1.324 249 G CA -0.094 44.365 45.100 -1.069 0.000 0.984 249 G HN 1.062 nan 8.290 nan 0.000 0.586 250 A N -1.592 120.228 122.820 -1.666 0.000 2.798 250 A HA -0.022 4.300 4.320 0.003 0.000 0.282 250 A C 0.276 177.635 177.584 -0.376 0.000 1.464 250 A CA 2.182 53.667 52.037 -0.920 0.000 0.844 250 A CB -1.800 16.885 19.000 -0.525 0.000 1.006 250 A HN 2.326 nan 8.150 nan 0.000 0.577 251 F N 0.603 120.233 119.950 -0.533 0.000 2.427 251 F HA 0.636 5.165 4.527 0.003 0.000 0.348 251 F C -0.291 175.270 175.800 -0.399 0.000 1.125 251 F CA -1.815 55.906 58.000 -0.465 0.000 0.989 251 F CB 0.855 39.453 39.000 -0.670 0.000 1.165 251 F HN 0.122 nan 8.300 nan 0.000 0.442 252 I N 6.252 126.264 120.570 -0.929 0.000 2.301 252 I HA 0.361 4.533 4.170 0.003 0.000 0.292 252 I C 0.380 175.844 176.117 -1.087 0.000 1.046 252 I CA -0.461 60.381 61.300 -0.764 0.000 1.282 252 I CB 0.382 38.068 38.000 -0.523 0.000 1.409 252 I HN 0.682 nan 8.210 nan 0.000 0.484 253 A N 10.090 132.447 122.820 -0.772 0.000 2.310 253 A HA 0.731 5.052 4.320 0.003 0.000 0.299 253 A C -2.354 175.134 177.584 -0.160 0.000 1.147 253 A CA -1.372 50.310 52.037 -0.592 0.000 0.818 253 A CB 0.311 19.214 19.000 -0.161 0.000 1.096 253 A HN 0.465 nan 8.150 nan 0.000 0.495 254 P HA 0.145 nan 4.420 nan 0.000 0.276 254 P C -0.507 176.866 177.300 0.122 0.000 1.230 254 P CA 0.266 63.396 63.100 0.050 0.000 0.776 254 P CB 1.519 33.270 31.700 0.085 0.000 0.888 255 D N 2.638 123.082 120.400 0.074 0.000 2.379 255 D HA 0.061 4.703 4.640 0.003 0.000 0.218 255 D C 0.202 176.476 176.300 -0.043 0.000 1.006 255 D CA 0.737 54.775 54.000 0.064 0.000 0.893 255 D CB 0.602 41.463 40.800 0.103 0.000 1.019 255 D HN 0.260 nan 8.370 nan 0.000 0.503 256 R N -0.800 119.669 120.500 -0.052 0.000 2.771 256 R HA 0.527 4.868 4.340 0.003 0.000 0.274 256 R C -0.912 175.317 176.300 -0.117 0.000 0.987 256 R CA -0.660 55.387 56.100 -0.088 0.000 0.908 256 R CB 2.132 32.412 30.300 -0.033 0.000 1.213 256 R HN -0.109 nan 8.270 nan 0.000 0.468 257 T N -0.398 114.056 114.554 -0.168 0.000 2.949 257 T HA 0.550 4.901 4.350 0.003 0.000 0.287 257 T C -0.639 173.923 174.700 -0.230 0.000 1.034 257 T CA -0.476 61.491 62.100 -0.222 0.000 1.018 257 T CB 1.261 69.918 68.868 -0.352 0.000 1.135 257 T HN 0.452 nan 8.240 nan 0.000 0.532 258 S N 1.256 116.737 115.700 -0.364 0.000 2.482 258 S HA 0.709 5.181 4.470 0.003 0.000 0.303 258 S C -1.388 172.793 174.600 -0.699 0.000 1.091 258 S CA -0.496 57.491 58.200 -0.354 0.000 1.057 258 S CB 0.615 63.672 63.200 -0.238 0.000 1.031 258 S HN 0.550 nan 8.310 nan 0.000 0.485 259 F N 2.039 121.826 119.950 -0.272 0.000 2.507 259 F HA 0.548 5.077 4.527 0.002 0.000 0.325 259 F C -0.370 175.289 175.800 -0.236 0.000 1.116 259 F CA -0.972 56.837 58.000 -0.317 0.000 0.930 259 F CB 0.939 39.854 39.000 -0.141 0.000 1.146 259 F HN 0.421 nan 8.300 nan 0.000 0.447 260 F N 2.515 122.530 119.950 0.108 0.000 2.418 260 F HA 0.445 4.974 4.527 0.003 0.000 0.341 260 F C 0.951 176.761 175.800 0.018 0.000 1.120 260 F CA -0.941 57.066 58.000 0.011 0.000 1.232 260 F CB 0.415 39.414 39.000 -0.003 0.000 1.175 260 F HN 0.356 nan 8.300 nan 0.000 0.569 264 E N 0.130 120.332 120.200 0.002 0.000 2.238 264 E HA 0.690 5.042 4.350 0.003 0.000 0.267 264 E C -0.481 176.114 176.600 -0.008 0.000 0.887 264 E CA -0.237 56.158 56.400 -0.007 0.000 0.769 264 E CB 2.237 31.940 29.700 0.005 0.000 1.187 264 E HN 0.769 nan 8.360 nan 0.000 0.416 265 S N 1.686 117.375 115.700 -0.018 0.000 2.625 265 S HA 0.688 5.160 4.470 0.003 0.000 0.271 265 S C -1.774 172.817 174.600 -0.016 0.000 1.161 265 S CA -0.967 57.228 58.200 -0.009 0.000 0.820 265 S CB 0.982 64.184 63.200 0.004 0.000 1.137 265 S HN 0.326 nan 8.310 nan 0.000 0.470 266 L N 1.399 122.612 121.223 -0.016 0.000 2.356 266 L HA 0.814 5.156 4.340 0.003 0.000 0.277 266 L C 0.162 176.996 176.870 -0.060 0.000 0.996 266 L CA 0.062 54.891 54.840 -0.018 0.000 0.822 266 L CB 1.349 43.425 42.059 0.029 0.000 1.256 266 L HN 1.093 nan 8.230 nan 0.000 0.413 267 G N 4.510 113.274 108.800 -0.059 0.000 2.353 267 G HA2 0.561 4.522 3.960 0.003 0.000 0.284 267 G HA3 0.561 4.522 3.960 0.003 0.000 0.284 267 G C -1.202 173.647 174.900 -0.086 0.000 1.172 267 G CA -0.322 44.725 45.100 -0.088 0.000 0.854 267 G HN 0.499 nan 8.290 nan 0.000 0.485 268 V N 2.503 122.340 119.914 -0.128 0.000 2.680 268 V HA 0.405 4.526 4.120 0.003 0.000 0.309 268 V C -0.259 175.766 176.094 -0.115 0.000 1.052 268 V CA -0.802 61.430 62.300 -0.113 0.000 0.908 268 V CB 1.989 33.697 31.823 -0.192 0.000 1.001 268 V HN 0.778 nan 8.190 nan 0.000 0.431 269 Q N 2.106 121.858 119.800 -0.081 0.000 2.325 269 Q HA 0.718 5.060 4.340 0.003 0.000 0.262 269 Q C -0.724 175.228 176.000 -0.079 0.000 0.968 269 Q CA -0.134 55.617 55.803 -0.086 0.000 0.877 269 Q CB 1.985 30.681 28.738 -0.069 0.000 1.253 269 Q HN 0.736 nan 8.270 nan 0.000 0.448 270 S N 0.967 116.611 115.700 -0.094 0.000 2.547 270 S HA 0.182 4.654 4.470 0.003 0.000 0.270 270 S C -1.011 173.537 174.600 -0.086 0.000 1.150 270 S CA -0.626 57.519 58.200 -0.093 0.000 0.850 270 S CB 1.054 64.190 63.200 -0.106 0.000 1.118 270 S HN 0.785 nan 8.310 nan 0.000 0.461 271 D N 1.382 121.737 120.400 -0.076 0.000 2.349 271 D HA 0.428 5.069 4.640 0.003 0.000 0.214 271 D C 0.584 176.849 176.300 -0.058 0.000 1.063 271 D CA -0.091 53.871 54.000 -0.062 0.000 0.847 271 D CB 0.382 41.152 40.800 -0.049 0.000 0.933 271 D HN 0.544 nan 8.370 nan 0.000 0.513 272 A N 1.701 124.480 122.820 -0.069 0.000 2.388 272 A HA 0.467 4.789 4.320 0.003 0.000 0.257 272 A C -2.088 175.468 177.584 -0.046 0.000 1.095 272 A CA -1.271 50.733 52.037 -0.056 0.000 0.791 272 A CB 0.192 19.153 19.000 -0.066 0.000 1.029 272 A HN 0.119 nan 8.150 nan 0.000 0.489 273 P HA 0.251 nan 4.420 nan 0.000 0.272 273 P C -0.648 176.641 177.300 -0.020 0.000 1.223 273 P CA -0.066 63.020 63.100 -0.025 0.000 0.784 273 P CB 0.497 32.189 31.700 -0.014 0.000 0.923 274 L N 1.650 122.860 121.223 -0.022 0.000 2.397 274 L HA 0.367 4.709 4.340 0.003 0.000 0.271 274 L C 0.937 177.808 176.870 0.002 0.000 1.148 274 L CA 0.300 55.130 54.840 -0.016 0.000 0.825 274 L CB 0.071 42.114 42.059 -0.026 0.000 1.117 274 L HN 0.425 nan 8.230 nan 0.000 0.456 275 D N -0.096 120.315 120.400 0.018 0.000 2.732 275 D HA 0.192 4.833 4.640 0.003 0.000 0.292 275 D C 0.608 176.927 176.300 0.031 0.000 1.135 275 D CA 0.479 54.493 54.000 0.023 0.000 1.071 275 D CB 1.900 42.717 40.800 0.028 0.000 1.457 275 D HN 0.577 nan 8.370 nan 0.000 0.547 276 S N -1.565 114.150 115.700 0.026 0.000 2.807 276 S HA -0.291 4.181 4.470 0.003 0.000 0.294 276 S C 0.567 175.182 174.600 0.026 0.000 1.329 276 S CA 1.573 59.786 58.200 0.023 0.000 1.234 276 S CB -2.941 60.269 63.200 0.017 0.000 1.495 276 S HN 0.884 nan 8.310 nan 0.000 0.752 277 c N 0.430 119.051 118.600 0.035 0.000 2.456 277 c HA 0.877 5.449 4.570 0.003 0.000 0.325 277 c C 0.058 174.178 174.090 0.050 0.000 1.217 277 c CA -1.230 55.121 56.329 0.036 0.000 1.687 277 c CB 1.259 43.791 42.510 0.036 0.000 2.270 277 c HN 0.689 nan 8.230 nan 0.000 0.499 278 R N 1.322 121.845 120.500 0.038 0.000 2.428 278 R HA 0.700 5.041 4.340 0.003 0.000 0.294 278 R C 0.127 176.442 176.300 0.025 0.000 1.000 278 R CA 0.349 56.476 56.100 0.045 0.000 0.960 278 R CB 1.393 31.710 30.300 0.029 0.000 1.076 278 R HN 1.195 nan 8.270 nan 0.000 0.475 279 G N 1.271 110.093 108.800 0.037 0.000 2.660 279 G HA2 0.282 4.244 3.960 0.003 0.000 0.290 279 G HA3 0.282 4.244 3.960 0.003 0.000 0.290 279 G C -1.166 173.643 174.900 -0.151 0.000 1.432 279 G CA -0.476 44.560 45.100 -0.106 0.000 0.807 279 G HN 0.653 nan 8.290 nan 0.000 0.485 280 D N -1.665 118.508 120.400 -0.378 0.000 2.453 280 D HA 0.178 4.820 4.640 0.003 0.000 0.256 280 D C -0.179 175.866 176.300 -0.424 0.000 1.152 280 D CA 0.132 53.983 54.000 -0.248 0.000 0.818 280 D CB 1.082 41.829 40.800 -0.088 0.000 1.259 280 D HN 0.489 nan 8.370 nan 0.000 0.531 281 c N 1.087 119.260 118.600 -0.711 0.000 2.369 281 c HA 0.748 5.320 4.570 0.003 0.000 0.322 281 c C -1.367 172.310 174.090 -0.687 0.000 1.258 281 c CA -0.504 55.541 56.329 -0.472 0.000 1.487 281 c CB -1.085 41.292 42.510 -0.221 0.000 2.165 281 c HN 0.040 nan 8.230 nan 0.000 0.483 282 F N 4.290 124.292 119.950 0.087 0.000 2.603 282 F HA 0.721 5.250 4.527 0.003 0.000 0.317 282 F C 0.304 176.210 175.800 0.177 0.000 1.066 282 F CA -0.382 57.684 58.000 0.110 0.000 0.941 282 F CB 1.573 40.589 39.000 0.027 0.000 1.291 282 F HN 0.845 nan 8.300 nan 0.000 0.472 283 H N -3.204 115.975 119.070 0.182 0.000 2.933 283 H HA 0.396 4.953 4.556 0.003 0.000 0.310 283 H C 0.349 175.716 175.328 0.065 0.000 1.351 283 H CA -0.493 55.606 56.048 0.086 0.000 1.137 283 H CB 0.920 30.707 29.762 0.043 0.000 1.853 283 H HN 0.382 nan 8.280 nan 0.000 0.539 284 S N -0.747 114.930 115.700 -0.038 0.000 2.400 284 S HA -0.101 4.371 4.470 0.003 0.000 0.232 284 S C 1.799 176.263 174.600 -0.228 0.000 1.025 284 S CA 0.886 59.024 58.200 -0.104 0.000 0.993 284 S CB -0.787 62.401 63.200 -0.021 0.000 0.808 284 S HN 0.843 nan 8.310 nan 0.000 0.478 285 G N 0.108 108.638 108.800 -0.450 0.000 3.233 285 G HA2 0.549 4.511 3.960 0.003 0.000 0.227 285 G HA3 0.549 4.511 3.960 0.003 0.000 0.227 285 G C 0.649 175.254 174.900 -0.492 0.000 1.175 285 G CA 0.068 44.957 45.100 -0.351 0.000 0.781 285 G HN 1.090 nan 8.290 nan 0.000 0.542 286 G N -0.765 107.617 108.800 -0.697 0.000 2.250 286 G HA2 0.124 4.086 3.960 0.003 0.000 0.189 286 G HA3 0.124 4.086 3.960 0.003 0.000 0.189 286 G C -0.669 174.200 174.900 -0.052 0.000 1.298 286 G CA -0.144 44.809 45.100 -0.246 0.000 1.246 286 G HN 0.545 nan 8.290 nan 0.000 0.513 287 T N 0.810 115.429 114.554 0.108 0.000 2.841 287 T HA 0.674 5.025 4.350 0.003 0.000 0.283 287 T C -0.192 174.556 174.700 0.079 0.000 1.000 287 T CA -0.203 61.952 62.100 0.092 0.000 0.977 287 T CB 1.597 70.495 68.868 0.050 0.000 0.979 287 T HN 0.571 nan 8.240 nan 0.000 0.446 288 I N 2.860 123.426 120.570 -0.007 0.000 2.330 288 I HA 0.412 4.583 4.170 0.003 0.000 0.289 288 I C -0.614 175.445 176.117 -0.096 0.000 1.001 288 I CA -0.818 60.462 61.300 -0.033 0.000 1.193 288 I CB 1.367 39.334 38.000 -0.055 0.000 1.345 288 I HN 0.241 nan 8.210 nan 0.000 0.461 289 V N 5.497 125.375 119.914 -0.061 0.000 2.350 289 V HA 0.572 4.693 4.120 0.003 0.000 0.285 289 V C -0.180 175.886 176.094 -0.046 0.000 1.014 289 V CA -0.170 62.091 62.300 -0.065 0.000 0.831 289 V CB 1.437 33.232 31.823 -0.047 0.000 1.000 289 V HN 0.786 nan 8.190 nan 0.000 0.433 290 S N 2.873 118.540 115.700 -0.055 0.000 2.558 290 S HA 0.360 4.832 4.470 0.003 0.000 0.277 290 S C 0.381 174.947 174.600 -0.056 0.000 1.143 290 S CA -0.267 57.904 58.200 -0.048 0.000 0.865 290 S CB 2.267 65.440 63.200 -0.045 0.000 1.102 290 S HN 0.524 nan 8.310 nan 0.000 0.454 291 S N 2.390 118.059 115.700 -0.052 0.000 2.548 291 S HA 0.347 4.818 4.470 0.003 0.000 0.215 291 S C 0.524 175.076 174.600 -0.080 0.000 0.976 291 S CA -0.199 57.965 58.200 -0.060 0.000 0.908 291 S CB -0.274 62.898 63.200 -0.046 0.000 0.781 291 S HN 0.568 nan 8.310 nan 0.000 0.519 292 L N 2.821 123.997 121.223 -0.079 0.000 2.439 292 L HA 0.172 4.513 4.340 0.003 0.000 0.269 292 L C -1.085 175.672 176.870 -0.189 0.000 1.179 292 L CA -1.405 53.374 54.840 -0.102 0.000 0.828 292 L CB 0.043 42.071 42.059 -0.053 0.000 1.106 292 L HN -0.004 nan 8.230 nan 0.000 0.467 293 P HA -0.079 nan 4.420 nan 0.000 0.219 293 P C -0.088 176.715 177.300 -0.828 0.000 1.150 293 P CA 1.325 64.011 63.100 -0.690 0.000 0.814 293 P CB 0.215 31.276 31.700 -1.065 0.000 0.787 294 F N -0.349 119.575 119.950 -0.043 0.000 2.598 294 F HA 0.547 5.075 4.527 0.002 0.000 0.327 294 F C 0.158 175.918 175.800 -0.068 0.000 1.057 294 F CA -1.124 56.841 58.000 -0.059 0.000 0.957 294 F CB 1.375 40.327 39.000 -0.081 0.000 1.278 294 F HN -0.272 nan 8.300 nan 0.000 0.484 295 Q N -0.230 119.640 119.800 0.117 0.000 2.377 295 Q HA 0.393 4.735 4.340 0.003 0.000 0.279 295 Q C -1.494 174.460 176.000 -0.077 0.000 1.049 295 Q CA -0.864 54.955 55.803 0.027 0.000 0.825 295 Q CB 1.753 30.510 28.738 0.032 0.000 1.401 295 Q HN 0.445 nan 8.270 nan 0.000 0.404 296 N N 1.338 119.995 118.700 -0.072 0.000 2.328 296 N HA 0.363 5.105 4.740 0.003 0.000 0.247 296 N C -0.434 175.144 175.510 0.113 0.000 1.165 296 N CA 0.072 53.054 53.050 -0.114 0.000 0.873 296 N CB 0.246 38.658 38.487 -0.125 0.000 1.125 296 N HN 0.834 nan 8.380 nan 0.000 0.513 297 I N -1.007 119.641 120.570 0.131 0.000 2.512 297 I HA 0.112 4.284 4.170 0.003 0.000 0.247 297 I C 0.167 176.294 176.117 0.017 0.000 1.094 297 I CA 0.354 61.678 61.300 0.040 0.000 1.427 297 I CB 0.177 38.126 38.000 -0.085 0.000 1.149 297 I HN 0.096 nan 8.210 nan 0.000 0.438 298 N N -0.694 117.994 118.700 -0.019 0.000 2.493 298 N HA 0.072 4.814 4.740 0.003 0.000 0.279 298 N C 0.338 175.620 175.510 -0.380 0.000 1.082 298 N CA 0.033 52.974 53.050 -0.182 0.000 0.963 298 N CB 1.644 39.980 38.487 -0.252 0.000 1.627 298 N HN -0.016 nan 8.380 nan 0.000 0.499 299 S N 2.149 117.355 115.700 -0.824 0.000 2.481 299 S HA 0.109 4.581 4.470 0.003 0.000 0.231 299 S C 0.426 174.810 174.600 -0.360 0.000 0.996 299 S CA 0.517 58.112 58.200 -1.008 0.000 0.942 299 S CB 0.092 62.652 63.200 -1.067 0.000 0.768 299 S HN 0.500 nan 8.310 nan 0.000 0.520 300 R N 2.201 122.571 120.500 -0.216 0.000 2.288 300 R HA 0.500 4.842 4.340 0.003 0.000 0.326 300 R C -0.474 175.818 176.300 -0.013 0.000 0.959 300 R CA -0.065 55.985 56.100 -0.084 0.000 0.834 300 R CB 1.563 31.831 30.300 -0.054 0.000 1.157 300 R HN 0.491 nan 8.270 nan 0.000 0.470 301 T N -1.507 113.052 114.554 0.009 0.000 2.887 301 T HA 0.733 5.085 4.350 0.003 0.000 0.292 301 T C -0.200 174.543 174.700 0.072 0.000 1.087 301 T CA -0.833 61.305 62.100 0.063 0.000 1.009 301 T CB 1.796 70.681 68.868 0.030 0.000 1.203 301 T HN 0.279 nan 8.240 nan 0.000 0.518 302 V N -2.413 117.569 119.914 0.114 0.000 3.007 302 V HA 0.962 5.084 4.120 0.003 0.000 0.311 302 V C 0.512 176.691 176.094 0.141 0.000 1.120 302 V CA 0.156 62.524 62.300 0.113 0.000 0.980 302 V CB 0.732 32.624 31.823 0.114 0.000 1.033 302 V HN 2.228 nan 8.190 nan 0.000 0.429 303 G N 2.437 111.304 108.800 0.112 0.000 2.508 303 G HA2 -0.132 3.829 3.960 0.003 0.000 0.220 303 G HA3 -0.132 3.829 3.960 0.003 0.000 0.220 303 G C -0.474 174.450 174.900 0.041 0.000 1.287 303 G CA -0.017 45.145 45.100 0.104 0.000 0.916 303 G HN 1.105 nan 8.290 nan 0.000 0.574 304 K N 0.304 120.709 120.400 0.009 0.000 2.266 304 K HA 0.546 4.867 4.320 0.003 0.000 0.274 304 K C -0.591 175.983 176.600 -0.043 0.000 1.090 304 K CA -0.302 55.977 56.287 -0.014 0.000 0.925 304 K CB 0.733 33.225 32.500 -0.014 0.000 1.225 304 K HN 0.598 nan 8.250 nan 0.000 0.458 305 c N 3.074 121.656 118.600 -0.030 0.000 2.707 305 c HA 0.495 5.066 4.570 0.003 0.000 0.313 305 c C -2.166 171.903 174.090 -0.034 0.000 1.209 305 c CA -1.802 54.505 56.329 -0.037 0.000 1.635 305 c CB 1.219 43.720 42.510 -0.015 0.000 2.206 305 c HN 0.638 nan 8.230 nan 0.000 0.485 306 P HA 0.278 nan 4.420 nan 0.000 0.269 306 P C -0.596 176.718 177.300 0.023 0.000 1.209 306 P CA -0.120 62.949 63.100 -0.051 0.000 0.776 306 P CB 0.404 32.068 31.700 -0.060 0.000 0.876 307 R N 1.246 121.779 120.500 0.054 0.000 2.442 307 R HA 0.154 4.496 4.340 0.003 0.000 0.291 307 R C -0.080 176.357 176.300 0.228 0.000 1.069 307 R CA -0.185 56.012 56.100 0.161 0.000 1.022 307 R CB -0.150 30.276 30.300 0.209 0.000 0.976 307 R HN 0.470 nan 8.270 nan 0.000 0.443 308 Y N 3.709 124.055 120.300 0.077 0.000 2.425 308 Y HA 0.262 4.814 4.550 0.003 0.000 0.331 308 Y C -0.038 175.888 175.900 0.044 0.000 1.157 308 Y CA -0.159 57.969 58.100 0.047 0.000 1.372 308 Y CB 0.586 39.050 38.460 0.007 0.000 1.253 308 Y HN 0.353 nan 8.280 nan 0.000 0.536 309 V N 3.335 122.816 119.914 -0.721 0.000 3.040 309 V HA 0.491 4.613 4.120 0.003 0.000 0.312 309 V C 0.251 175.838 176.094 -0.845 0.000 1.115 309 V CA -1.210 60.737 62.300 -0.589 0.000 0.998 309 V CB 2.253 33.825 31.823 -0.418 0.000 1.042 309 V HN 0.829 nan 8.190 nan 0.000 0.433 310 K N -0.221 119.935 120.400 -0.406 0.000 2.228 310 K HA 0.076 4.398 4.320 0.003 0.000 0.202 310 K C 0.344 176.824 176.600 -0.200 0.000 1.051 310 K CA 0.676 56.822 56.287 -0.235 0.000 0.960 310 K CB 0.038 32.488 32.500 -0.084 0.000 0.743 310 K HN 0.754 nan 8.250 nan 0.000 0.458 311 Q N 0.986 120.658 119.800 -0.214 0.000 2.352 311 Q HA 0.047 4.388 4.340 0.003 0.000 0.260 311 Q C 0.684 176.601 176.000 -0.138 0.000 0.976 311 Q CA 0.269 55.980 55.803 -0.153 0.000 0.881 311 Q CB 1.235 29.880 28.738 -0.156 0.000 1.235 311 Q HN -0.039 nan 8.270 nan 0.000 0.419 312 K N 0.423 120.771 120.400 -0.086 0.000 2.167 312 K HA 0.021 4.342 4.320 0.003 0.000 0.203 312 K C 0.038 176.609 176.600 -0.050 0.000 1.052 312 K CA 0.654 56.905 56.287 -0.060 0.000 0.956 312 K CB 0.422 32.901 32.500 -0.036 0.000 0.735 312 K HN 0.493 nan 8.250 nan 0.000 0.451 313 S N -0.341 115.328 115.700 -0.052 0.000 2.543 313 S HA 0.441 4.913 4.470 0.003 0.000 0.273 313 S C -1.693 172.882 174.600 -0.043 0.000 1.152 313 S CA -0.937 57.242 58.200 -0.034 0.000 0.910 313 S CB 0.929 64.116 63.200 -0.023 0.000 1.105 313 S HN 0.096 nan 8.310 nan 0.000 0.465 314 L N 4.621 125.828 121.223 -0.026 0.000 2.471 314 L HA 0.485 4.827 4.340 0.003 0.000 0.263 314 L C -1.053 175.819 176.870 0.003 0.000 0.985 314 L CA -0.454 54.369 54.840 -0.028 0.000 0.868 314 L CB 1.475 43.499 42.059 -0.060 0.000 1.203 314 L HN 0.563 nan 8.230 nan 0.000 0.429 315 L N 4.053 125.274 121.223 -0.003 0.000 2.278 315 L HA 0.306 4.648 4.340 0.003 0.000 0.287 315 L C -0.170 176.705 176.870 0.009 0.000 1.072 315 L CA -0.365 54.478 54.840 0.005 0.000 0.819 315 L CB 1.252 43.309 42.059 -0.002 0.000 1.176 315 L HN 0.421 nan 8.230 nan 0.000 0.435 316 L N 4.491 125.725 121.223 0.018 0.000 2.281 316 L HA 0.498 4.839 4.340 0.003 0.000 0.285 316 L C 0.517 177.394 176.870 0.012 0.000 1.074 316 L CA 0.084 54.936 54.840 0.019 0.000 0.817 316 L CB 1.075 43.152 42.059 0.029 0.000 1.168 316 L HN 0.672 nan 8.230 nan 0.000 0.434 317 A N 3.098 125.923 122.820 0.008 0.000 2.520 317 A HA 0.409 4.731 4.320 0.003 0.000 0.245 317 A C 0.870 178.460 177.584 0.010 0.000 1.072 317 A CA 0.446 52.486 52.037 0.006 0.000 0.761 317 A CB -0.159 18.843 19.000 0.002 0.000 1.004 317 A HN 0.896 nan 8.150 nan 0.000 0.499 318 T N -0.271 114.291 114.554 0.013 0.000 3.200 318 T HA 0.552 4.904 4.350 0.003 0.000 0.284 318 T C 0.429 175.147 174.700 0.030 0.000 1.009 318 T CA 0.282 62.392 62.100 0.018 0.000 0.907 318 T CB -0.080 68.799 68.868 0.017 0.000 1.120 318 T HN 1.453 nan 8.240 nan 0.000 0.534 319 G N 1.607 110.425 108.800 0.030 0.000 2.682 319 G HA2 0.594 4.555 3.960 0.003 0.000 0.290 319 G HA3 0.594 4.555 3.960 0.003 0.000 0.290 319 G C -0.427 174.494 174.900 0.036 0.000 1.425 319 G CA -1.241 43.891 45.100 0.054 0.000 0.807 319 G HN 0.517 nan 8.290 nan 0.000 0.482 320 M N 0.004 119.638 119.600 0.058 0.000 2.113 320 M HA 0.505 4.987 4.480 0.003 0.000 0.288 320 M C 0.534 176.822 176.300 -0.021 0.000 1.225 320 M CA -0.252 55.052 55.300 0.007 0.000 1.148 320 M CB 0.551 33.149 32.600 -0.003 0.000 1.388 320 M HN 0.335 nan 8.290 nan 0.000 0.469 321 R N 2.460 122.931 120.500 -0.048 0.000 2.421 321 R HA 0.074 4.415 4.340 0.003 0.000 0.305 321 R C -1.071 175.212 176.300 -0.029 0.000 1.039 321 R CA 0.142 56.218 56.100 -0.039 0.000 1.003 321 R CB -0.314 29.960 30.300 -0.043 0.000 0.959 321 R HN 0.759 nan 8.270 nan 0.000 0.427 322 N N 2.980 121.670 118.700 -0.017 0.000 2.420 322 N HA 0.059 4.801 4.740 0.003 0.000 0.262 322 N C -1.226 174.298 175.510 0.024 0.000 1.144 322 N CA -0.121 52.925 53.050 -0.007 0.000 0.952 322 N CB 0.805 39.273 38.487 -0.031 0.000 1.081 322 N HN 0.214 nan 8.380 nan 0.000 0.480 323 V N 6.137 126.097 119.914 0.077 0.000 2.289 323 V HA 0.383 4.505 4.120 0.003 0.000 0.272 323 V C -1.810 174.314 176.094 0.050 0.000 1.026 323 V CA -1.354 60.993 62.300 0.078 0.000 0.807 323 V CB 0.649 32.551 31.823 0.131 0.000 1.044 323 V HN 0.670 nan 8.190 nan 0.000 0.443 324 P HA 0.305 nan 4.420 nan 0.000 0.274 324 P C -0.261 177.035 177.300 -0.007 0.000 1.256 324 P CA -0.366 62.732 63.100 -0.003 0.000 0.795 324 P CB 1.428 33.123 31.700 -0.008 0.000 1.038 325 E N 0.215 120.406 120.200 -0.015 0.000 2.343 325 E HA 0.175 4.526 4.350 0.003 0.000 0.269 325 E C -0.072 176.521 176.600 -0.011 0.000 1.047 325 E CA -0.470 55.920 56.400 -0.017 0.000 0.874 325 E CB 0.565 30.253 29.700 -0.021 0.000 1.033 325 E HN 0.289 nan 8.360 nan 0.000 0.409 326 K N 0.000 120.394 120.400 -0.009 0.000 2.780 326 K HA 0.000 4.322 4.320 0.003 0.000 0.191 326 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 326 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543