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 3kdn_1_B DATA FIRST_RESID 8 DATA SEQUENCE IYDYYVDKGY EPSKKRDIIA VFRVTPAEGY TIEQAAGAVA AESSTGTWTT DATA SEQUENCE LYPWYEQERW ADLSAKAYDF HDMGDGSWIV RIAYPFHAFE EANLPGLLAS DATA SEQUENCE IAGNIFGMKR VKGLRLEDLY FPEKLIREFD GPAFGIEGVR KMLEIKDRPI DATA SEQUENCE YGVVPKPKVG YSPEEFEKLA YDLLSNGADY MXDDENLTSP WYNRFEERAE DATA SEQUENCE IMAKIIDKVE NETGEKKTWF ANITADLLEM EQRLEVLADL GLKHAMVDVV DATA SEQUENCE ITGWGALRYI RDLAADYGLA IHGHRAMHAA FTRNPYHGIS MFVLAKLYRL DATA SEQUENCE IGIDQLHVGT AGAGKLEGER DITIQNARIL RESHYKPDEN DVFHLEQKFY DATA SEQUENCE SIKAAFPTSS GGLHPGNIQP VIEALGTDIV LQLGGGTLGH PDGPAAGARA DATA SEQUENCE VRQAIDAIMQ GIPLDEYAKT HKELARALEK WGHVTPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.273 176.117 0.260 0.000 1.063 8 I CA 0.000 61.336 61.300 0.059 0.000 1.566 8 I CB 0.000 38.018 38.000 0.030 0.000 1.214 9 Y N 0.877 121.326 120.300 0.249 0.000 2.516 9 Y HA 0.204 4.736 4.550 -0.030 0.000 0.291 9 Y C 2.449 178.545 175.900 0.327 0.000 1.131 9 Y CA 1.382 59.653 58.100 0.285 0.000 1.281 9 Y CB -0.773 37.784 38.460 0.162 0.000 1.013 9 Y HN 0.659 nan 8.280 nan 0.000 0.554 10 D N -1.313 119.320 120.400 0.389 0.000 2.310 10 D HA -0.222 4.399 4.640 -0.030 0.000 0.212 10 D C 1.765 178.206 176.300 0.236 0.000 0.965 10 D CA 0.703 54.859 54.000 0.260 0.000 0.879 10 D CB -1.013 39.888 40.800 0.169 0.000 0.921 10 D HN 0.501 nan 8.370 nan 0.000 0.510 11 Y N -0.438 119.963 120.300 0.169 0.000 2.333 11 Y HA -0.100 4.431 4.550 -0.031 0.000 0.290 11 Y C 1.202 176.995 175.900 -0.177 0.000 1.144 11 Y CA 1.402 59.485 58.100 -0.030 0.000 1.228 11 Y CB -0.095 38.306 38.460 -0.098 0.000 0.985 11 Y HN 0.371 nan 8.280 nan 0.000 0.542 12 Y N -0.952 119.422 120.300 0.124 0.000 2.461 12 Y HA 0.259 4.791 4.550 -0.029 0.000 0.277 12 Y C 0.003 175.888 175.900 -0.026 0.000 1.182 12 Y CA -0.431 57.672 58.100 0.005 0.000 1.276 12 Y CB 0.198 38.699 38.460 0.069 0.000 1.087 12 Y HN -0.257 nan 8.280 nan 0.000 0.519 13 V N 1.072 121.047 119.914 0.102 0.000 2.398 13 V HA 0.278 4.380 4.120 -0.030 0.000 0.286 13 V C -0.725 175.392 176.094 0.038 0.000 1.026 13 V CA -0.589 61.785 62.300 0.124 0.000 0.868 13 V CB 1.643 33.548 31.823 0.138 0.000 0.982 13 V HN 0.062 nan 8.190 nan 0.000 0.443 14 D N 3.382 123.843 120.400 0.103 0.000 2.381 14 D HA 0.254 4.876 4.640 -0.030 0.000 0.245 14 D C 0.685 177.110 176.300 0.208 0.000 1.297 14 D CA -0.466 53.584 54.000 0.083 0.000 0.931 14 D CB 1.173 41.974 40.800 0.001 0.000 1.334 14 D HN 0.436 nan 8.370 nan 0.000 0.535 15 K N 0.579 121.082 120.400 0.172 0.000 2.442 15 K HA 0.052 4.354 4.320 -0.030 0.000 0.198 15 K C 1.675 178.390 176.600 0.193 0.000 1.042 15 K CA 0.790 57.206 56.287 0.214 0.000 0.958 15 K CB 0.405 32.963 32.500 0.097 0.000 0.766 15 K HN 0.329 nan 8.250 nan 0.000 0.474 16 G N 0.076 108.965 108.800 0.148 0.000 2.880 16 G HA2 -0.148 3.794 3.960 -0.030 0.000 0.209 16 G HA3 -0.148 3.794 3.960 -0.030 0.000 0.209 16 G C -0.068 174.906 174.900 0.124 0.000 1.157 16 G CA -0.273 44.893 45.100 0.111 0.000 0.779 16 G HN 0.198 nan 8.290 nan 0.000 0.539 17 Y N 2.022 122.353 120.300 0.051 0.000 2.465 17 Y HA 0.409 4.940 4.550 -0.030 0.000 0.331 17 Y C 0.280 176.131 175.900 -0.081 0.000 1.102 17 Y CA -0.387 57.700 58.100 -0.021 0.000 1.358 17 Y CB 0.332 38.768 38.460 -0.039 0.000 1.213 17 Y HN 0.115 nan 8.280 nan 0.000 0.525 18 E N 8.162 127.894 120.200 -0.780 0.000 2.081 18 E HA 0.400 4.731 4.350 -0.030 0.000 0.276 18 E C -2.921 173.029 176.600 -1.082 0.000 0.950 18 E CA -2.381 53.608 56.400 -0.684 0.000 0.776 18 E CB 0.150 29.631 29.700 -0.364 0.000 1.094 18 E HN 0.544 nan 8.360 nan 0.000 0.402 19 P HA 0.195 nan 4.420 nan 0.000 0.271 19 P C -0.131 177.008 177.300 -0.269 0.000 1.218 19 P CA -0.195 62.575 63.100 -0.551 0.000 0.780 19 P CB 1.496 32.919 31.700 -0.462 0.000 0.901 20 S N 1.661 117.315 115.700 -0.076 0.000 2.452 20 S HA 0.148 4.600 4.470 -0.030 0.000 0.284 20 S C 1.150 175.813 174.600 0.105 0.000 1.171 20 S CA -0.609 57.597 58.200 0.011 0.000 1.064 20 S CB 0.091 63.333 63.200 0.070 0.000 0.967 20 S HN 0.259 nan 8.310 nan 0.000 0.484 21 K N 3.118 123.567 120.400 0.080 0.000 2.152 21 K HA -0.052 4.250 4.320 -0.030 0.000 0.206 21 K C 1.371 178.138 176.600 0.278 0.000 1.048 21 K CA 1.072 57.456 56.287 0.162 0.000 0.933 21 K CB 0.012 32.569 32.500 0.095 0.000 0.721 21 K HN 0.467 nan 8.250 nan 0.000 0.447 22 K N 0.261 120.775 120.400 0.190 0.000 2.356 22 K HA 0.050 4.352 4.320 -0.030 0.000 0.195 22 K C 1.574 178.302 176.600 0.213 0.000 1.037 22 K CA 0.746 57.131 56.287 0.163 0.000 1.014 22 K CB 0.375 32.938 32.500 0.104 0.000 0.815 22 K HN 0.156 nan 8.250 nan 0.000 0.507 23 R N 0.079 120.751 120.500 0.288 0.000 2.394 23 R HA 0.139 4.461 4.340 -0.030 0.000 0.220 23 R C -0.400 176.181 176.300 0.468 0.000 0.887 23 R CA -0.066 56.301 56.100 0.446 0.000 1.034 23 R CB 0.781 31.260 30.300 0.297 0.000 1.179 23 R HN -0.017 nan 8.270 nan 0.000 0.561 24 D N 0.944 121.575 120.400 0.386 0.000 2.217 24 D HA 0.294 4.915 4.640 -0.030 0.000 0.243 24 D C -0.316 176.266 176.300 0.470 0.000 1.054 24 D CA -0.382 53.856 54.000 0.397 0.000 0.838 24 D CB 1.865 42.863 40.800 0.329 0.000 1.162 24 D HN -0.065 nan 8.370 nan 0.000 0.472 25 I N 2.286 123.143 120.570 0.479 0.000 2.474 25 I HA 0.234 4.386 4.170 -0.030 0.000 0.287 25 I C 0.270 176.723 176.117 0.560 0.000 1.048 25 I CA -0.205 61.383 61.300 0.479 0.000 1.383 25 I CB 0.745 38.974 38.000 0.380 0.000 1.412 25 I HN 0.113 nan 8.210 nan 0.000 0.531 26 I N 5.847 126.733 120.570 0.527 0.000 2.410 26 I HA 0.486 4.638 4.170 -0.030 0.000 0.286 26 I C -0.064 176.227 176.117 0.289 0.000 1.009 26 I CA -0.544 61.035 61.300 0.465 0.000 1.111 26 I CB 1.722 39.972 38.000 0.416 0.000 1.262 26 I HN 0.578 nan 8.210 nan 0.000 0.443 27 A N 6.435 129.416 122.820 0.269 0.000 2.301 27 A HA 0.749 5.051 4.320 -0.030 0.000 0.312 27 A C -0.495 176.968 177.584 -0.202 0.000 1.182 27 A CA -0.458 51.531 52.037 -0.082 0.000 0.826 27 A CB 1.068 19.957 19.000 -0.186 0.000 1.134 27 A HN 0.466 nan 8.150 nan 0.000 0.501 28 V N 3.089 122.798 119.914 -0.341 0.000 2.357 28 V HA 0.443 4.545 4.120 -0.030 0.000 0.284 28 V C -1.071 174.816 176.094 -0.346 0.000 1.018 28 V CA -0.099 62.061 62.300 -0.234 0.000 0.841 28 V CB 0.370 32.130 31.823 -0.105 0.000 0.991 28 V HN 0.688 nan 8.190 nan 0.000 0.437 29 F N 3.342 123.301 119.950 0.015 0.000 2.495 29 F HA 0.582 5.089 4.527 -0.033 0.000 0.327 29 F C 0.463 176.302 175.800 0.064 0.000 1.103 29 F CA -0.807 57.215 58.000 0.037 0.000 0.949 29 F CB 1.735 40.732 39.000 -0.005 0.000 1.142 29 F HN 0.313 nan 8.300 nan 0.000 0.457 30 R N 2.923 123.613 120.500 0.317 0.000 2.196 30 R HA 0.592 4.914 4.340 -0.030 0.000 0.340 30 R C -1.666 174.815 176.300 0.301 0.000 1.043 30 R CA -0.236 56.035 56.100 0.285 0.000 0.883 30 R CB 0.438 30.902 30.300 0.273 0.000 1.078 30 R HN 0.540 nan 8.270 nan 0.000 0.462 31 V N 4.192 124.271 119.914 0.275 0.000 2.398 31 V HA 0.291 4.393 4.120 -0.030 0.000 0.286 31 V C -0.123 176.130 176.094 0.264 0.000 1.026 31 V CA -0.607 61.822 62.300 0.215 0.000 0.868 31 V CB 1.879 33.771 31.823 0.115 0.000 0.982 31 V HN 0.752 nan 8.190 nan 0.000 0.443 32 T N 7.521 122.214 114.554 0.231 0.000 2.821 32 T HA 0.380 4.712 4.350 -0.030 0.000 0.307 32 T C -2.657 172.127 174.700 0.140 0.000 1.034 32 T CA -1.271 60.956 62.100 0.212 0.000 0.953 32 T CB 1.383 70.362 68.868 0.186 0.000 0.968 32 T HN 0.400 nan 8.240 nan 0.000 0.462 33 P HA 0.313 nan 4.420 nan 0.000 0.271 33 P C -0.288 177.077 177.300 0.109 0.000 1.216 33 P CA -0.398 62.761 63.100 0.098 0.000 0.776 33 P CB 0.422 32.191 31.700 0.115 0.000 0.881 34 A N 2.358 125.230 122.820 0.088 0.000 2.448 34 A HA 0.129 4.431 4.320 -0.030 0.000 0.239 34 A C 0.507 178.221 177.584 0.217 0.000 1.080 34 A CA -0.019 52.091 52.037 0.122 0.000 0.779 34 A CB -0.345 18.702 19.000 0.079 0.000 1.026 34 A HN 0.511 nan 8.150 nan 0.000 0.499 35 E N -0.078 120.221 120.200 0.164 0.000 2.415 35 E HA 0.377 4.709 4.350 -0.030 0.000 0.263 35 E C 1.134 177.814 176.600 0.134 0.000 0.995 35 E CA 1.568 58.044 56.400 0.126 0.000 0.915 35 E CB 0.001 29.747 29.700 0.076 0.000 0.951 35 E HN 1.634 nan 8.360 nan 0.000 0.449 36 G N 3.015 111.837 108.800 0.036 0.000 2.176 36 G HA2 -0.262 3.679 3.960 -0.030 0.000 0.232 36 G HA3 -0.262 3.679 3.960 -0.030 0.000 0.232 36 G C -0.455 174.240 174.900 -0.341 0.000 0.986 36 G CA 0.201 45.210 45.100 -0.151 0.000 0.643 36 G HN 0.442 nan 8.290 nan 0.000 0.522 37 Y N 1.408 121.724 120.300 0.026 0.000 2.409 37 Y HA 0.598 5.131 4.550 -0.029 0.000 0.343 37 Y C 1.044 176.946 175.900 0.004 0.000 0.973 37 Y CA -0.150 57.962 58.100 0.020 0.000 1.064 37 Y CB 1.804 40.279 38.460 0.024 0.000 1.207 37 Y HN 0.281 nan 8.280 nan 0.000 0.452 38 T N -0.920 113.703 114.554 0.114 0.000 2.828 38 T HA 0.129 4.461 4.350 -0.030 0.000 0.290 38 T C 1.027 175.701 174.700 -0.044 0.000 1.019 38 T CA -0.501 61.605 62.100 0.010 0.000 1.031 38 T CB 0.881 69.724 68.868 -0.042 0.000 1.001 38 T HN 0.629 nan 8.240 nan 0.000 0.531 39 I N 0.873 121.303 120.570 -0.234 0.000 2.286 39 I HA -0.050 4.102 4.170 -0.030 0.000 0.248 39 I C 2.154 178.195 176.117 -0.127 0.000 1.115 39 I CA 1.524 62.618 61.300 -0.343 0.000 1.392 39 I CB -0.782 36.574 38.000 -1.073 0.000 1.065 39 I HN 0.799 nan 8.210 nan 0.000 0.418 40 E N 0.111 120.208 120.200 -0.173 0.000 2.077 40 E HA -0.241 4.090 4.350 -0.030 0.000 0.193 40 E C 2.214 178.838 176.600 0.040 0.000 0.989 40 E CA 1.422 57.782 56.400 -0.068 0.000 0.800 40 E CB -0.298 29.293 29.700 -0.182 0.000 0.746 40 E HN 0.604 nan 8.360 nan 0.000 0.452 41 Q N -0.126 119.705 119.800 0.051 0.000 2.084 41 Q HA -0.105 4.217 4.340 -0.030 0.000 0.202 41 Q C 2.209 178.233 176.000 0.041 0.000 0.978 41 Q CA 1.404 57.283 55.803 0.127 0.000 0.844 41 Q CB -0.185 28.701 28.738 0.246 0.000 0.898 41 Q HN 0.316 nan 8.270 nan 0.000 0.426 42 A N 1.026 123.844 122.820 -0.003 0.000 1.855 42 A HA -0.072 4.230 4.320 -0.030 0.000 0.215 42 A C 2.300 179.803 177.584 -0.135 0.000 1.191 42 A CA 1.502 53.481 52.037 -0.097 0.000 0.613 42 A CB -0.882 18.081 19.000 -0.062 0.000 0.829 42 A HN 0.387 nan 8.150 nan 0.000 0.442 43 A N -0.468 122.320 122.820 -0.054 0.000 1.933 43 A HA 0.114 4.416 4.320 -0.030 0.000 0.218 43 A C 2.371 179.915 177.584 -0.066 0.000 1.175 43 A CA 1.925 53.924 52.037 -0.063 0.000 0.628 43 A CB -1.348 17.673 19.000 0.035 0.000 0.814 43 A HN 0.738 nan 8.150 nan 0.000 0.444 44 G N -0.537 108.262 108.800 -0.002 0.000 2.418 44 G HA2 0.005 3.947 3.960 -0.030 0.000 0.217 44 G HA3 0.005 3.947 3.960 -0.030 0.000 0.217 44 G C 1.696 176.462 174.900 -0.223 0.000 1.158 44 G CA 1.354 46.476 45.100 0.036 0.000 0.771 44 G HN 0.789 nan 8.290 nan 0.000 0.545 45 A N -0.046 122.463 122.820 -0.519 0.000 1.968 45 A HA 0.195 4.497 4.320 -0.030 0.000 0.217 45 A C 2.573 179.771 177.584 -0.644 0.000 1.169 45 A CA 1.539 52.908 52.037 -1.114 0.000 0.638 45 A CB -0.409 17.937 19.000 -1.089 0.000 0.812 45 A HN 0.228 nan 8.150 nan 0.000 0.446 46 V N -0.083 119.566 119.914 -0.441 0.000 2.307 46 V HA -0.236 3.866 4.120 -0.030 0.000 0.245 46 V C 3.069 178.978 176.094 -0.308 0.000 1.045 46 V CA 1.941 63.995 62.300 -0.410 0.000 1.024 46 V CB -1.200 30.330 31.823 -0.490 0.000 0.651 46 V HN 0.592 nan 8.190 nan 0.000 0.449 47 A N -0.093 122.584 122.820 -0.239 0.000 1.902 47 A HA -0.120 4.182 4.320 -0.030 0.000 0.217 47 A C 2.411 179.797 177.584 -0.330 0.000 1.181 47 A CA 2.166 54.105 52.037 -0.164 0.000 0.623 47 A CB -0.779 18.185 19.000 -0.060 0.000 0.818 47 A HN 0.567 nan 8.150 nan 0.000 0.443 48 A N -0.393 122.046 122.820 -0.634 0.000 1.858 48 A HA -0.137 4.165 4.320 -0.030 0.000 0.216 48 A C 1.886 179.241 177.584 -0.382 0.000 1.190 48 A CA 1.585 53.024 52.037 -0.996 0.000 0.617 48 A CB -0.434 18.145 19.000 -0.702 0.000 0.827 48 A HN 0.450 nan 8.150 nan 0.000 0.443 49 E N 0.410 120.461 120.200 -0.247 0.000 2.418 49 E HA -0.067 4.265 4.350 -0.030 0.000 0.197 49 E C 1.814 178.380 176.600 -0.056 0.000 1.026 49 E CA 1.066 57.406 56.400 -0.099 0.000 0.862 49 E CB -0.170 29.468 29.700 -0.102 0.000 0.799 49 E HN 0.734 nan 8.360 nan 0.000 0.518 50 S N -0.795 114.880 115.700 -0.043 0.000 2.556 50 S HA 0.103 4.555 4.470 -0.030 0.000 0.216 50 S C 1.460 176.186 174.600 0.210 0.000 0.970 50 S CA 0.362 58.616 58.200 0.089 0.000 0.912 50 S CB 0.279 63.576 63.200 0.162 0.000 0.790 50 S HN 0.162 nan 8.310 nan 0.000 0.504 51 S N 1.668 117.432 115.700 0.106 0.000 4.002 51 S HA 0.213 4.664 4.470 -0.030 0.000 0.167 51 S C 1.213 175.834 174.600 0.035 0.000 0.914 51 S CA 0.552 58.813 58.200 0.102 0.000 1.110 51 S CB -0.202 63.068 63.200 0.117 0.000 1.714 51 S HN 0.506 nan 8.310 nan 0.000 0.858 52 T N -0.595 113.992 114.554 0.054 0.000 3.043 52 T HA 0.522 4.854 4.350 -0.030 0.000 0.272 52 T C 0.801 175.664 174.700 0.271 0.000 0.990 52 T CA 0.248 62.423 62.100 0.126 0.000 0.897 52 T CB 0.098 68.975 68.868 0.015 0.000 1.111 52 T HN 0.725 nan 8.240 nan 0.000 0.529 53 G N 0.420 109.290 108.800 0.118 0.000 2.557 53 G HA2 0.559 4.501 3.960 -0.030 0.000 0.292 53 G HA3 0.559 4.501 3.960 -0.030 0.000 0.292 53 G C -0.810 174.193 174.900 0.172 0.000 1.237 53 G CA -0.267 44.934 45.100 0.169 0.000 0.978 53 G HN 0.407 nan 8.290 nan 0.000 0.498 54 T N -1.772 112.893 114.554 0.185 0.000 2.792 54 T HA 0.386 4.718 4.350 -0.030 0.000 0.303 54 T C 0.153 174.877 174.700 0.040 0.000 1.310 54 T CA -0.419 61.751 62.100 0.116 0.000 1.007 54 T CB 1.019 69.874 68.868 -0.021 0.000 1.335 54 T HN 0.752 nan 8.240 nan 0.000 0.504 55 W N 1.481 122.773 121.300 -0.014 0.000 3.003 55 W HA 0.324 4.966 4.660 -0.031 0.000 0.257 55 W C 0.272 176.670 176.519 -0.202 0.000 1.308 55 W CA 0.379 57.632 57.345 -0.153 0.000 1.529 55 W CB -0.783 28.682 29.460 0.009 0.000 1.115 55 W HN 0.643 nan 8.180 nan 0.000 0.659 56 T N 1.572 115.661 114.554 -0.774 0.000 2.907 56 T HA 0.360 4.692 4.350 -0.030 0.000 0.290 56 T C 0.097 174.551 174.700 -0.411 0.000 1.066 56 T CA -0.022 61.647 62.100 -0.718 0.000 1.012 56 T CB 1.462 69.567 68.868 -1.271 0.000 1.184 56 T HN 0.003 nan 8.240 nan 0.000 0.522 57 T N 0.468 114.855 114.554 -0.279 0.000 2.940 57 T HA 0.510 4.842 4.350 -0.030 0.000 0.309 57 T C 0.617 175.226 174.700 -0.151 0.000 1.056 57 T CA -0.246 61.749 62.100 -0.174 0.000 1.137 57 T CB -0.323 68.472 68.868 -0.122 0.000 0.976 57 T HN 0.907 nan 8.240 nan 0.000 0.547 58 L N 2.661 123.816 121.223 -0.114 0.000 2.357 58 L HA 0.693 5.014 4.340 -0.030 0.000 0.273 58 L C -0.093 176.800 176.870 0.039 0.000 1.080 58 L CA -1.589 53.233 54.840 -0.029 0.000 0.803 58 L CB -0.115 41.902 42.059 -0.071 0.000 1.174 58 L HN 1.002 nan 8.230 nan 0.000 0.443 59 Y N 4.696 125.039 120.300 0.073 0.000 2.341 59 Y HA 0.565 5.097 4.550 -0.031 0.000 0.340 59 Y C -1.777 174.228 175.900 0.175 0.000 0.997 59 Y CA -2.566 55.588 58.100 0.090 0.000 1.149 59 Y CB 1.471 39.986 38.460 0.092 0.000 1.171 59 Y HN 0.592 nan 8.280 nan 0.000 0.494 60 P HA -0.049 nan 4.420 nan 0.000 0.266 60 P C -0.283 176.703 177.300 -0.524 0.000 1.419 60 P CA 0.408 63.058 63.100 -0.750 0.000 1.112 60 P CB -0.375 30.906 31.700 -0.698 0.000 1.438 61 W N 3.900 124.980 121.300 -0.367 0.000 2.684 61 W HA 0.221 4.862 4.660 -0.032 0.000 0.381 61 W C -1.071 175.445 176.519 -0.004 0.000 0.975 61 W CA -0.726 56.596 57.345 -0.040 0.000 1.789 61 W CB -0.890 28.715 29.460 0.241 0.000 1.161 61 W HN 0.159 nan 8.180 nan 0.000 0.564 62 Y N -0.960 119.032 120.300 -0.513 0.000 2.615 62 Y HA 0.598 5.131 4.550 -0.029 0.000 0.341 62 Y C -0.201 175.506 175.900 -0.321 0.000 1.089 62 Y CA -2.307 55.470 58.100 -0.537 0.000 1.049 62 Y CB 0.353 38.247 38.460 -0.942 0.000 1.296 62 Y HN -0.057 nan 8.280 nan 0.000 0.470 63 E N 1.422 121.585 120.200 -0.062 0.000 2.366 63 E HA -0.037 4.295 4.350 -0.030 0.000 0.266 63 E C 0.282 176.920 176.600 0.064 0.000 1.015 63 E CA 0.050 56.422 56.400 -0.048 0.000 0.906 63 E CB 1.215 30.915 29.700 -0.001 0.000 0.979 63 E HN 0.833 nan 8.360 nan 0.000 0.443 64 Q N 3.387 123.161 119.800 -0.043 0.000 2.123 64 Q HA -0.176 4.146 4.340 -0.030 0.000 0.199 64 Q C 1.605 177.731 176.000 0.209 0.000 0.966 64 Q CA 1.746 57.588 55.803 0.066 0.000 0.845 64 Q CB 0.091 28.777 28.738 -0.087 0.000 0.907 64 Q HN 0.711 nan 8.270 nan 0.000 0.439 65 E N 0.165 120.427 120.200 0.103 0.000 2.085 65 E HA -0.223 4.109 4.350 -0.030 0.000 0.194 65 E C 1.916 178.571 176.600 0.091 0.000 0.994 65 E CA 1.480 57.932 56.400 0.088 0.000 0.801 65 E CB -0.141 29.583 29.700 0.040 0.000 0.743 65 E HN 0.281 nan 8.360 nan 0.000 0.453 66 R N -0.894 119.662 120.500 0.093 0.000 2.066 66 R HA -0.163 4.159 4.340 -0.030 0.000 0.232 66 R C 2.241 178.572 176.300 0.053 0.000 1.131 66 R CA 1.646 57.779 56.100 0.055 0.000 0.955 66 R CB -0.758 29.568 30.300 0.043 0.000 0.851 66 R HN 0.410 nan 8.270 nan 0.000 0.432 67 W N 1.143 122.411 121.300 -0.054 0.000 2.317 67 W HA -0.264 4.377 4.660 -0.031 0.000 0.318 67 W C 2.037 178.513 176.519 -0.071 0.000 1.227 67 W CA 2.593 59.879 57.345 -0.099 0.000 1.269 67 W CB -0.582 28.845 29.460 -0.056 0.000 1.155 67 W HN 0.216 nan 8.180 nan 0.000 0.484 68 A N -0.284 122.525 122.820 -0.020 0.000 1.972 68 A HA -0.245 4.057 4.320 -0.030 0.000 0.219 68 A C 1.670 179.097 177.584 -0.263 0.000 1.169 68 A CA 2.233 54.103 52.037 -0.279 0.000 0.635 68 A CB -1.243 17.831 19.000 0.123 0.000 0.810 68 A HN 0.480 nan 8.150 nan 0.000 0.446 69 D N -0.577 119.734 120.400 -0.147 0.000 2.219 69 D HA -0.041 4.581 4.640 -0.030 0.000 0.205 69 D C 1.488 177.651 176.300 -0.228 0.000 0.970 69 D CA 0.855 54.782 54.000 -0.121 0.000 0.851 69 D CB -0.107 40.680 40.800 -0.022 0.000 0.943 69 D HN 0.432 nan 8.370 nan 0.000 0.488 70 L N -0.265 120.762 121.223 -0.326 0.000 2.640 70 L HA 0.244 4.566 4.340 -0.030 0.000 0.230 70 L C 0.505 177.147 176.870 -0.380 0.000 1.123 70 L CA -0.209 54.383 54.840 -0.415 0.000 0.900 70 L CB 0.294 42.111 42.059 -0.403 0.000 1.146 70 L HN -0.149 nan 8.230 nan 0.000 0.484 71 S N 0.964 116.411 115.700 -0.422 0.000 2.565 71 S HA 0.504 4.956 4.470 -0.030 0.000 0.276 71 S C 0.478 174.929 174.600 -0.249 0.000 1.326 71 S CA -0.622 57.373 58.200 -0.341 0.000 1.045 71 S CB 1.441 64.302 63.200 -0.565 0.000 0.918 71 S HN 0.265 nan 8.310 nan 0.000 0.505 72 A N 3.412 126.157 122.820 -0.125 0.000 2.313 72 A HA 0.606 4.908 4.320 -0.030 0.000 0.261 72 A C -0.074 177.382 177.584 -0.213 0.000 1.090 72 A CA -0.394 51.457 52.037 -0.311 0.000 0.807 72 A CB 0.357 18.974 19.000 -0.638 0.000 1.055 72 A HN 0.589 nan 8.150 nan 0.000 0.492 73 K N 0.530 120.751 120.400 -0.299 0.000 2.507 73 K HA 0.525 4.827 4.320 -0.030 0.000 0.252 73 K C -0.809 175.793 176.600 0.003 0.000 0.943 73 K CA -0.304 55.879 56.287 -0.174 0.000 0.808 73 K CB 1.827 34.114 32.500 -0.356 0.000 1.142 73 K HN 0.794 nan 8.250 nan 0.000 0.426 74 A N 3.468 126.319 122.820 0.053 0.000 2.395 74 A HA 0.279 4.580 4.320 -0.030 0.000 0.286 74 A C 0.276 177.974 177.584 0.189 0.000 1.193 74 A CA -0.000 52.058 52.037 0.035 0.000 0.852 74 A CB -0.448 18.546 19.000 -0.010 0.000 1.118 74 A HN 0.808 nan 8.150 nan 0.000 0.524 75 Y N 0.322 120.671 120.300 0.082 0.000 2.430 75 Y HA 0.494 5.026 4.550 -0.031 0.000 0.254 75 Y C 0.031 176.076 175.900 0.240 0.000 1.088 75 Y CA -0.259 57.966 58.100 0.208 0.000 1.267 75 Y CB 0.314 38.925 38.460 0.252 0.000 1.204 75 Y HN 0.475 nan 8.280 nan 0.000 0.515 76 D N 0.410 120.521 120.400 -0.481 0.000 2.787 76 D HA 0.456 5.077 4.640 -0.030 0.000 0.246 76 D C -1.852 174.306 176.300 -0.236 0.000 1.150 76 D CA -0.362 53.503 54.000 -0.225 0.000 0.864 76 D CB 1.341 41.881 40.800 -0.433 0.000 1.481 76 D HN 0.057 nan 8.370 nan 0.000 0.509 77 F N 2.098 122.079 119.950 0.051 0.000 2.518 77 F HA 0.371 4.880 4.527 -0.029 0.000 0.323 77 F C -0.527 175.486 175.800 0.355 0.000 1.129 77 F CA -0.998 57.131 58.000 0.214 0.000 0.920 77 F CB 1.961 41.066 39.000 0.175 0.000 1.160 77 F HN 0.372 nan 8.300 nan 0.000 0.440 78 H N 1.821 121.127 119.070 0.394 0.000 2.744 78 H HA 0.263 4.801 4.556 -0.031 0.000 0.339 78 H C -1.327 173.957 175.328 -0.075 0.000 1.004 78 H CA -0.771 55.360 56.048 0.138 0.000 1.257 78 H CB 1.175 30.921 29.762 -0.027 0.000 1.552 78 H HN 0.478 nan 8.280 nan 0.000 0.522 79 D N 4.993 124.787 120.400 -1.010 0.000 2.343 79 D HA 0.005 4.626 4.640 -0.030 0.000 0.255 79 D C 0.764 176.465 176.300 -0.999 0.000 1.187 79 D CA -0.165 52.948 54.000 -1.477 0.000 0.875 79 D CB 0.870 40.755 40.800 -1.524 0.000 1.136 79 D HN 0.591 nan 8.370 nan 0.000 0.469 80 M N 2.169 121.394 119.600 -0.625 0.000 2.595 80 M HA 0.130 4.592 4.480 -0.030 0.000 0.248 80 M C 1.496 177.666 176.300 -0.217 0.000 1.119 80 M CA 0.457 55.587 55.300 -0.283 0.000 1.079 80 M CB -0.645 31.919 32.600 -0.060 0.000 1.472 80 M HN 0.703 nan 8.290 nan 0.000 0.501 81 G N 2.054 110.667 108.800 -0.310 0.000 2.148 81 G HA2 -0.251 3.691 3.960 -0.030 0.000 0.254 81 G HA3 -0.251 3.691 3.960 -0.030 0.000 0.254 81 G C 0.084 174.936 174.900 -0.081 0.000 0.981 81 G CA 0.739 45.724 45.100 -0.191 0.000 0.670 81 G HN 0.596 nan 8.290 nan 0.000 0.528 82 D N -1.612 118.764 120.400 -0.040 0.000 2.513 82 D HA 0.434 5.056 4.640 -0.030 0.000 0.222 82 D C 1.584 177.905 176.300 0.035 0.000 1.210 82 D CA 0.518 54.535 54.000 0.029 0.000 0.825 82 D CB -0.302 40.568 40.800 0.117 0.000 1.037 82 D HN 1.459 nan 8.370 nan 0.000 0.506 83 G N 0.241 109.062 108.800 0.035 0.000 2.194 83 G HA2 -0.220 3.722 3.960 -0.030 0.000 0.236 83 G HA3 -0.220 3.722 3.960 -0.030 0.000 0.236 83 G C 0.289 175.314 174.900 0.209 0.000 0.987 83 G CA 0.247 45.411 45.100 0.108 0.000 0.635 83 G HN 0.959 nan 8.290 nan 0.000 0.520 84 S N -0.861 114.955 115.700 0.193 0.000 2.578 84 S HA 0.829 5.281 4.470 -0.030 0.000 0.301 84 S C -0.821 173.920 174.600 0.234 0.000 1.091 84 S CA -0.683 57.708 58.200 0.318 0.000 1.032 84 S CB 2.027 65.462 63.200 0.393 0.000 1.064 84 S HN 0.591 nan 8.310 nan 0.000 0.508 85 W N 0.837 122.209 121.300 0.119 0.000 2.844 85 W HA 0.577 5.218 4.660 -0.031 0.000 0.340 85 W C -0.655 175.911 176.519 0.077 0.000 1.093 85 W CA -1.177 56.220 57.345 0.086 0.000 1.212 85 W CB 1.104 30.632 29.460 0.113 0.000 1.422 85 W HN 0.469 nan 8.180 nan 0.000 0.515 86 I N 3.688 124.415 120.570 0.261 0.000 2.352 86 I HA 0.236 4.388 4.170 -0.030 0.000 0.290 86 I C -0.230 175.927 176.117 0.067 0.000 1.036 86 I CA -0.805 60.573 61.300 0.129 0.000 1.336 86 I CB 0.067 38.058 38.000 -0.015 0.000 1.407 86 I HN 0.041 nan 8.210 nan 0.000 0.497 87 V N 7.832 127.736 119.914 -0.017 0.000 2.448 87 V HA 0.448 4.550 4.120 -0.030 0.000 0.295 87 V C 0.259 176.226 176.094 -0.212 0.000 1.025 87 V CA -0.899 61.240 62.300 -0.268 0.000 0.859 87 V CB 1.967 33.582 31.823 -0.347 0.000 0.988 87 V HN 0.630 nan 8.190 nan 0.000 0.431 88 R N 4.915 125.169 120.500 -0.409 0.000 2.312 88 R HA 0.729 5.050 4.340 -0.030 0.000 0.311 88 R C -1.061 175.051 176.300 -0.314 0.000 1.004 88 R CA -0.443 55.436 56.100 -0.368 0.000 0.902 88 R CB 1.629 31.567 30.300 -0.604 0.000 1.073 88 R HN 0.600 nan 8.270 nan 0.000 0.457 89 I N 1.854 122.474 120.570 0.083 0.000 2.466 89 I HA 0.405 4.557 4.170 -0.030 0.000 0.289 89 I C -0.308 175.982 176.117 0.289 0.000 1.026 89 I CA -0.882 60.520 61.300 0.171 0.000 1.078 89 I CB 2.135 40.229 38.000 0.156 0.000 1.249 89 I HN 0.615 nan 8.210 nan 0.000 0.429 90 A N 6.483 129.424 122.820 0.203 0.000 2.305 90 A HA 0.786 5.088 4.320 -0.030 0.000 0.322 90 A C -1.453 176.067 177.584 -0.106 0.000 1.187 90 A CA -0.255 51.902 52.037 0.201 0.000 0.825 90 A CB 0.483 19.602 19.000 0.199 0.000 1.164 90 A HN 0.640 nan 8.150 nan 0.000 0.498 91 Y N 2.421 122.852 120.300 0.218 0.000 2.409 91 Y HA 0.481 5.015 4.550 -0.026 0.000 0.343 91 Y C -2.202 173.806 175.900 0.181 0.000 0.973 91 Y CA -2.565 55.645 58.100 0.183 0.000 1.064 91 Y CB 2.243 40.939 38.460 0.394 0.000 1.207 91 Y HN 0.499 nan 8.280 nan 0.000 0.452 92 P HA 0.002 nan 4.420 nan 0.000 0.276 92 P C 0.432 177.794 177.300 0.103 0.000 1.230 92 P CA -0.252 62.893 63.100 0.075 0.000 0.776 92 P CB 0.594 32.234 31.700 -0.101 0.000 0.888 93 F N 3.292 123.417 119.950 0.292 0.000 2.202 93 F HA -0.198 4.310 4.527 -0.031 0.000 0.301 93 F C 1.854 177.799 175.800 0.241 0.000 1.082 93 F CA 1.352 59.533 58.000 0.302 0.000 1.313 93 F CB -1.831 37.272 39.000 0.171 0.000 1.024 93 F HN 0.422 nan 8.300 nan 0.000 0.495 94 H N -0.072 118.661 119.070 -0.562 0.000 2.543 94 H HA 0.454 4.992 4.556 -0.030 0.000 0.269 94 H C 1.621 176.806 175.328 -0.237 0.000 1.005 94 H CA 0.495 56.359 56.048 -0.307 0.000 1.146 94 H CB -0.806 28.669 29.762 -0.477 0.000 1.353 94 H HN 0.423 nan 8.280 nan 0.000 0.595 95 A N 0.489 122.940 122.820 -0.615 0.000 2.119 95 A HA 0.172 4.474 4.320 -0.030 0.000 0.216 95 A C 0.113 177.293 177.584 -0.673 0.000 1.152 95 A CA 0.034 51.618 52.037 -0.755 0.000 0.708 95 A CB -0.265 18.160 19.000 -0.958 0.000 0.805 95 A HN 0.197 nan 8.150 nan 0.000 0.460 96 F N -0.491 119.438 119.950 -0.036 0.000 2.507 96 F HA 0.443 4.954 4.527 -0.027 0.000 0.327 96 F C 0.441 176.242 175.800 0.001 0.000 1.068 96 F CA -1.382 56.607 58.000 -0.019 0.000 0.965 96 F CB 0.906 39.889 39.000 -0.029 0.000 1.192 96 F HN 0.109 nan 8.300 nan 0.000 0.476 97 E N 1.526 121.833 120.200 0.179 0.000 2.384 97 E HA 0.028 4.359 4.350 -0.030 0.000 0.266 97 E C -0.574 176.066 176.600 0.067 0.000 1.012 97 E CA -0.311 56.145 56.400 0.094 0.000 0.901 97 E CB 0.525 30.258 29.700 0.055 0.000 0.967 97 E HN 0.595 nan 8.360 nan 0.000 0.435 98 E N 2.305 122.527 120.200 0.036 0.000 2.414 98 E HA 0.114 4.446 4.350 -0.030 0.000 0.263 98 E C 0.075 176.620 176.600 -0.093 0.000 1.000 98 E CA 0.599 56.982 56.400 -0.027 0.000 0.914 98 E CB 0.582 30.265 29.700 -0.029 0.000 0.948 98 E HN 0.717 nan 8.360 nan 0.000 0.444 99 A N 3.876 126.585 122.820 -0.185 0.000 2.687 99 A HA -0.219 4.083 4.320 -0.030 0.000 0.299 99 A C 0.005 177.485 177.584 -0.174 0.000 1.497 99 A CA 0.904 52.785 52.037 -0.261 0.000 0.751 99 A CB -1.605 17.257 19.000 -0.229 0.000 1.048 99 A HN 0.511 nan 8.150 nan 0.000 0.464 100 N N -0.297 118.322 118.700 -0.135 0.000 2.762 100 N HA 0.374 5.096 4.740 -0.030 0.000 0.252 100 N C 0.436 175.901 175.510 -0.075 0.000 1.269 100 N CA -0.252 52.755 53.050 -0.071 0.000 0.799 100 N CB 0.595 39.067 38.487 -0.025 0.000 1.173 100 N HN 0.384 nan 8.380 nan 0.000 0.516 101 L N 4.540 125.733 121.223 -0.050 0.000 2.046 101 L HA 0.207 4.529 4.340 -0.030 0.000 0.208 101 L C -1.012 175.795 176.870 -0.106 0.000 1.077 101 L CA 2.028 56.847 54.840 -0.034 0.000 0.747 101 L CB -0.967 41.161 42.059 0.115 0.000 0.896 101 L HN 0.332 nan 8.230 nan 0.000 0.432 102 P HA -0.102 nan 4.420 nan 0.000 0.215 102 P C 1.658 178.933 177.300 -0.041 0.000 1.153 102 P CA 1.823 64.910 63.100 -0.023 0.000 0.853 102 P CB -0.396 31.349 31.700 0.074 0.000 0.788 103 G N -0.178 108.611 108.800 -0.020 0.000 2.422 103 G HA2 -0.246 3.696 3.960 -0.030 0.000 0.218 103 G HA3 -0.246 3.696 3.960 -0.030 0.000 0.218 103 G C 1.519 176.409 174.900 -0.016 0.000 1.146 103 G CA 0.464 45.568 45.100 0.006 0.000 0.769 103 G HN 0.276 nan 8.290 nan 0.000 0.547 104 L N -0.052 121.100 121.223 -0.120 0.000 2.072 104 L HA 0.150 4.471 4.340 -0.030 0.000 0.205 104 L C 2.713 179.434 176.870 -0.248 0.000 1.079 104 L CA 0.776 55.437 54.840 -0.299 0.000 0.752 104 L CB -0.120 41.645 42.059 -0.489 0.000 0.906 104 L HN 0.170 nan 8.230 nan 0.000 0.436 105 L N -0.211 120.876 121.223 -0.227 0.000 2.131 105 L HA -0.163 4.159 4.340 -0.030 0.000 0.210 105 L C 2.774 179.583 176.870 -0.101 0.000 1.092 105 L CA 0.937 55.641 54.840 -0.227 0.000 0.759 105 L CB -0.821 41.002 42.059 -0.392 0.000 0.903 105 L HN 0.350 nan 8.230 nan 0.000 0.435 106 A N -1.052 121.736 122.820 -0.053 0.000 2.070 106 A HA -0.164 4.138 4.320 -0.030 0.000 0.220 106 A C 2.490 180.088 177.584 0.023 0.000 1.159 106 A CA 1.979 54.020 52.037 0.007 0.000 0.656 106 A CB -0.305 18.712 19.000 0.029 0.000 0.800 106 A HN 0.358 nan 8.150 nan 0.000 0.453 107 S N -0.438 115.274 115.700 0.020 0.000 2.339 107 S HA -0.008 4.444 4.470 -0.030 0.000 0.213 107 S C 1.638 176.243 174.600 0.008 0.000 1.033 107 S CA 1.174 59.410 58.200 0.060 0.000 0.950 107 S CB -0.306 63.013 63.200 0.198 0.000 0.893 107 S HN 0.738 nan 8.310 nan 0.000 0.492 108 I N -0.402 120.126 120.570 -0.070 0.000 3.684 108 I HA 0.458 4.609 4.170 -0.030 0.000 0.304 108 I C 0.808 176.960 176.117 0.058 0.000 1.278 108 I CA 0.052 61.334 61.300 -0.030 0.000 1.272 108 I CB -0.105 37.771 38.000 -0.207 0.000 1.029 108 I HN 0.142 nan 8.210 nan 0.000 0.458 109 A N -0.028 122.803 122.820 0.017 0.000 2.676 109 A HA 0.805 5.107 4.320 -0.030 0.000 0.258 109 A C 0.812 178.523 177.584 0.212 0.000 0.898 109 A CA 0.020 52.149 52.037 0.153 0.000 1.087 109 A CB -0.749 18.376 19.000 0.208 0.000 1.214 109 A HN 0.392 nan 8.150 nan 0.000 0.474 110 G N 0.169 109.002 108.800 0.057 0.000 3.374 110 G HA2 0.239 4.180 3.960 -0.030 0.000 0.200 110 G HA3 0.239 4.180 3.960 -0.030 0.000 0.200 110 G C 0.722 175.679 174.900 0.095 0.000 1.801 110 G CA 0.261 45.419 45.100 0.096 0.000 0.842 110 G HN 0.200 nan 8.290 nan 0.000 0.688 111 N N 1.286 120.010 118.700 0.040 0.000 2.272 111 N HA -0.126 4.596 4.740 -0.030 0.000 0.185 111 N C 2.358 177.859 175.510 -0.015 0.000 1.014 111 N CA 1.283 54.355 53.050 0.036 0.000 0.870 111 N CB -0.462 38.041 38.487 0.025 0.000 0.975 111 N HN 0.610 nan 8.380 nan 0.000 0.433 112 I N -2.586 117.898 120.570 -0.144 0.000 2.335 112 I HA -0.209 3.943 4.170 -0.030 0.000 0.251 112 I C 1.307 177.284 176.117 -0.233 0.000 1.129 112 I CA 1.327 62.461 61.300 -0.277 0.000 1.402 112 I CB -0.739 36.969 38.000 -0.487 0.000 1.069 112 I HN -0.193 nan 8.210 nan 0.000 0.424 113 F N 2.371 122.313 119.950 -0.013 0.000 2.451 113 F HA 0.066 4.576 4.527 -0.028 0.000 0.299 113 F C 2.456 178.346 175.800 0.151 0.000 1.101 113 F CA 1.224 59.264 58.000 0.067 0.000 1.436 113 F CB -0.642 38.375 39.000 0.029 0.000 1.074 113 F HN 0.160 nan 8.300 nan 0.000 0.553 114 G N -1.012 107.915 108.800 0.212 0.000 3.126 114 G HA2 0.154 4.095 3.960 -0.030 0.000 0.224 114 G HA3 0.154 4.095 3.960 -0.030 0.000 0.224 114 G C 0.640 175.571 174.900 0.052 0.000 1.142 114 G CA -0.332 44.850 45.100 0.135 0.000 0.759 114 G HN 0.068 nan 8.290 nan 0.000 0.550 115 M N 0.924 120.531 119.600 0.012 0.000 2.246 115 M HA 0.143 4.604 4.480 -0.030 0.000 0.350 115 M C 1.239 177.507 176.300 -0.054 0.000 1.406 115 M CA 0.196 55.468 55.300 -0.047 0.000 1.089 115 M CB 1.197 33.730 32.600 -0.112 0.000 1.782 115 M HN -0.005 nan 8.290 nan 0.000 0.457 116 K N 1.671 122.031 120.400 -0.067 0.000 2.209 116 K HA -0.162 4.140 4.320 -0.030 0.000 0.204 116 K C 1.787 178.307 176.600 -0.133 0.000 1.048 116 K CA 1.203 57.447 56.287 -0.072 0.000 0.940 116 K CB -0.096 32.368 32.500 -0.059 0.000 0.729 116 K HN 0.543 nan 8.250 nan 0.000 0.451 117 R N 1.416 121.778 120.500 -0.229 0.000 2.285 117 R HA -0.057 4.265 4.340 -0.030 0.000 0.213 117 R C 0.060 176.212 176.300 -0.247 0.000 1.068 117 R CA 0.526 56.370 56.100 -0.427 0.000 1.004 117 R CB 0.147 30.142 30.300 -0.508 0.000 0.873 117 R HN 0.040 nan 8.270 nan 0.000 0.467 118 V N -2.235 117.605 119.914 -0.124 0.000 2.540 118 V HA 0.350 4.452 4.120 -0.030 0.000 0.302 118 V C 0.331 176.432 176.094 0.011 0.000 1.035 118 V CA -1.046 61.233 62.300 -0.036 0.000 0.873 118 V CB 2.126 33.939 31.823 -0.017 0.000 0.992 118 V HN -0.004 nan 8.190 nan 0.000 0.428 119 K N 3.393 123.816 120.400 0.038 0.000 2.155 119 K HA 0.305 4.607 4.320 -0.030 0.000 0.203 119 K C 0.856 177.484 176.600 0.047 0.000 1.052 119 K CA 1.276 57.581 56.287 0.029 0.000 0.948 119 K CB 0.141 32.659 32.500 0.031 0.000 0.728 119 K HN 1.007 nan 8.250 nan 0.000 0.448 120 G N 0.745 109.634 108.800 0.147 0.000 2.742 120 G HA2 0.523 4.465 3.960 -0.030 0.000 0.296 120 G HA3 0.523 4.465 3.960 -0.030 0.000 0.296 120 G C -2.239 172.899 174.900 0.397 0.000 1.436 120 G CA -0.605 44.689 45.100 0.323 0.000 0.928 120 G HN -0.004 nan 8.290 nan 0.000 0.520 121 L N 0.872 122.449 121.223 0.590 0.000 2.528 121 L HA 0.733 5.055 4.340 -0.030 0.000 0.267 121 L C -0.475 176.623 176.870 0.380 0.000 0.961 121 L CA -0.673 54.374 54.840 0.345 0.000 0.866 121 L CB 1.917 44.059 42.059 0.138 0.000 1.248 121 L HN 0.616 nan 8.230 nan 0.000 0.404 122 R N 4.459 125.193 120.500 0.390 0.000 2.437 122 R HA 0.545 4.866 4.340 -0.030 0.000 0.310 122 R C -1.427 175.130 176.300 0.427 0.000 0.955 122 R CA -0.947 55.379 56.100 0.376 0.000 0.851 122 R CB 1.489 31.931 30.300 0.236 0.000 1.161 122 R HN 0.679 nan 8.270 nan 0.000 0.446 123 L N 5.029 126.519 121.223 0.444 0.000 2.407 123 L HA 0.140 4.462 4.340 -0.030 0.000 0.282 123 L C 0.697 177.608 176.870 0.069 0.000 1.110 123 L CA 0.682 55.611 54.840 0.149 0.000 0.863 123 L CB 0.830 43.001 42.059 0.188 0.000 1.207 123 L HN 0.733 nan 8.230 nan 0.000 0.454 124 E N 2.277 122.474 120.200 -0.005 0.000 2.140 124 E HA 0.074 4.406 4.350 -0.030 0.000 0.191 124 E C -0.141 176.498 176.600 0.065 0.000 0.973 124 E CA 0.489 56.913 56.400 0.041 0.000 0.829 124 E CB 0.386 30.129 29.700 0.073 0.000 0.781 124 E HN 0.690 nan 8.360 nan 0.000 0.466 125 D N -0.913 119.486 120.400 -0.001 0.000 2.623 125 D HA 0.349 4.971 4.640 -0.030 0.000 0.241 125 D C -1.908 174.359 176.300 -0.055 0.000 1.241 125 D CA -0.689 53.358 54.000 0.079 0.000 0.788 125 D CB 1.694 42.562 40.800 0.113 0.000 1.413 125 D HN -0.127 nan 8.370 nan 0.000 0.429 126 L N 3.285 124.466 121.223 -0.071 0.000 2.504 126 L HA 0.419 4.741 4.340 -0.030 0.000 0.265 126 L C -1.830 174.895 176.870 -0.240 0.000 0.975 126 L CA -0.676 54.039 54.840 -0.208 0.000 0.864 126 L CB 1.151 42.970 42.059 -0.400 0.000 1.212 126 L HN 0.420 nan 8.230 nan 0.000 0.416 127 Y N 5.273 125.496 120.300 -0.129 0.000 2.313 127 Y HA 0.642 5.175 4.550 -0.029 0.000 0.332 127 Y C -1.346 174.629 175.900 0.124 0.000 1.071 127 Y CA -0.370 57.699 58.100 -0.052 0.000 1.169 127 Y CB 0.709 39.209 38.460 0.068 0.000 1.192 127 Y HN 0.423 nan 8.280 nan 0.000 0.487 128 F N 8.010 127.456 119.950 -0.840 0.000 2.444 128 F HA 0.448 4.954 4.527 -0.035 0.000 0.342 128 F C -2.142 173.057 175.800 -1.000 0.000 1.121 128 F CA -3.485 54.097 58.000 -0.696 0.000 0.997 128 F CB 1.239 40.007 39.000 -0.386 0.000 1.130 128 F HN 0.443 nan 8.300 nan 0.000 0.454 129 P HA 0.036 nan 4.420 nan 0.000 0.273 129 P C 0.754 177.972 177.300 -0.136 0.000 1.250 129 P CA -0.086 62.898 63.100 -0.193 0.000 0.793 129 P CB 1.085 32.807 31.700 0.036 0.000 1.011 130 E N 1.055 121.217 120.200 -0.064 0.000 2.130 130 E HA -0.274 4.057 4.350 -0.030 0.000 0.196 130 E C 1.848 178.288 176.600 -0.267 0.000 0.998 130 E CA 1.601 57.879 56.400 -0.205 0.000 0.806 130 E CB -0.135 29.309 29.700 -0.427 0.000 0.738 130 E HN 0.359 nan 8.360 nan 0.000 0.459 131 K N -0.114 120.116 120.400 -0.284 0.000 2.063 131 K HA -0.194 4.108 4.320 -0.030 0.000 0.208 131 K C 2.087 178.507 176.600 -0.301 0.000 1.048 131 K CA 1.371 57.448 56.287 -0.351 0.000 0.928 131 K CB -0.037 32.118 32.500 -0.575 0.000 0.713 131 K HN 0.104 nan 8.250 nan 0.000 0.442 132 L N 0.934 121.985 121.223 -0.287 0.000 2.131 132 L HA -0.111 4.211 4.340 -0.030 0.000 0.206 132 L C 2.094 178.952 176.870 -0.021 0.000 1.087 132 L CA 0.886 55.564 54.840 -0.270 0.000 0.767 132 L CB -0.369 41.366 42.059 -0.539 0.000 0.917 132 L HN 0.220 nan 8.230 nan 0.000 0.441 133 I N -0.093 120.489 120.570 0.021 0.000 2.151 133 I HA -0.322 3.830 4.170 -0.030 0.000 0.243 133 I C 2.323 178.536 176.117 0.160 0.000 1.080 133 I CA 1.572 62.964 61.300 0.153 0.000 1.339 133 I CB -1.020 37.041 38.000 0.102 0.000 1.039 133 I HN 0.340 nan 8.210 nan 0.000 0.409 134 R N 0.425 120.916 120.500 -0.015 0.000 2.323 134 R HA -0.056 4.266 4.340 -0.030 0.000 0.198 134 R C 1.553 177.812 176.300 -0.068 0.000 0.988 134 R CA 0.227 56.299 56.100 -0.047 0.000 1.041 134 R CB -0.091 30.126 30.300 -0.139 0.000 0.926 134 R HN 0.500 nan 8.270 nan 0.000 0.476 135 E N -0.348 119.787 120.200 -0.110 0.000 2.481 135 E HA 0.012 4.344 4.350 -0.030 0.000 0.195 135 E C -0.446 175.907 176.600 -0.412 0.000 1.047 135 E CA 0.362 56.591 56.400 -0.284 0.000 0.867 135 E CB 0.271 29.716 29.700 -0.425 0.000 0.858 135 E HN 0.089 nan 8.360 nan 0.000 0.513 136 F N -0.386 119.546 119.950 -0.029 0.000 2.541 136 F HA 0.226 4.731 4.527 -0.037 0.000 0.331 136 F C 1.215 177.026 175.800 0.018 0.000 1.057 136 F CA -0.882 57.126 58.000 0.013 0.000 0.975 136 F CB 1.259 40.291 39.000 0.053 0.000 1.246 136 F HN -0.240 nan 8.300 nan 0.000 0.484 137 D N 0.274 120.807 120.400 0.223 0.000 2.324 137 D HA 0.238 4.860 4.640 -0.030 0.000 0.212 137 D C 1.123 177.501 176.300 0.129 0.000 0.984 137 D CA 1.275 55.351 54.000 0.128 0.000 0.885 137 D CB 0.397 41.242 40.800 0.075 0.000 0.996 137 D HN 0.727 nan 8.370 nan 0.000 0.505 138 G N 1.389 110.286 108.800 0.161 0.000 2.782 138 G HA2 -0.201 3.741 3.960 -0.030 0.000 0.228 138 G HA3 -0.201 3.741 3.960 -0.030 0.000 0.228 138 G C -2.690 172.254 174.900 0.074 0.000 1.372 138 G CA -1.009 44.154 45.100 0.105 0.000 0.862 138 G HN -0.032 nan 8.290 nan 0.000 0.547 139 P HA 0.409 nan 4.420 nan 0.000 0.268 139 P C 0.810 178.141 177.300 0.052 0.000 1.204 139 P CA 0.880 64.013 63.100 0.055 0.000 0.768 139 P CB 0.963 32.682 31.700 0.032 0.000 0.842 140 A N 2.520 125.391 122.820 0.084 0.000 1.929 140 A HA -0.072 4.230 4.320 -0.030 0.000 0.216 140 A C 1.433 178.942 177.584 -0.126 0.000 1.176 140 A CA 1.386 53.416 52.037 -0.012 0.000 0.628 140 A CB -1.119 17.887 19.000 0.010 0.000 0.816 140 A HN 0.509 nan 8.150 nan 0.000 0.444 141 F N -0.993 118.939 119.950 -0.029 0.000 2.399 141 F HA 0.401 4.909 4.527 -0.031 0.000 0.282 141 F C 1.811 177.592 175.800 -0.031 0.000 1.027 141 F CA 0.674 58.658 58.000 -0.026 0.000 1.333 141 F CB -0.534 38.449 39.000 -0.029 0.000 1.132 141 F HN 0.453 nan 8.300 nan 0.000 0.590 142 G N 1.281 110.183 108.800 0.170 0.000 2.749 142 G HA2 -0.295 3.647 3.960 -0.030 0.000 0.242 142 G HA3 -0.295 3.647 3.960 -0.030 0.000 0.242 142 G C 0.727 175.611 174.900 -0.027 0.000 1.364 142 G CA -0.028 45.089 45.100 0.027 0.000 0.888 142 G HN 0.255 nan 8.290 nan 0.000 0.566 143 I N 0.459 120.879 120.570 -0.250 0.000 2.127 143 I HA -0.136 4.016 4.170 -0.030 0.000 0.241 143 I C 3.348 179.321 176.117 -0.240 0.000 1.075 143 I CA 2.987 63.931 61.300 -0.593 0.000 1.334 143 I CB -0.926 36.590 38.000 -0.806 0.000 1.040 143 I HN 0.923 nan 8.210 nan 0.000 0.405 144 E N 1.064 121.184 120.200 -0.133 0.000 2.118 144 E HA -0.159 4.172 4.350 -0.030 0.000 0.195 144 E C 2.281 178.910 176.600 0.048 0.000 0.992 144 E CA 1.471 57.848 56.400 -0.038 0.000 0.804 144 E CB -1.501 28.175 29.700 -0.039 0.000 0.741 144 E HN 0.668 nan 8.360 nan 0.000 0.458 145 G N -0.055 108.799 108.800 0.091 0.000 2.403 145 G HA2 -0.051 3.891 3.960 -0.030 0.000 0.216 145 G HA3 -0.051 3.891 3.960 -0.030 0.000 0.216 145 G C 1.915 177.008 174.900 0.322 0.000 1.154 145 G CA 1.117 46.342 45.100 0.209 0.000 0.784 145 G HN 0.456 nan 8.290 nan 0.000 0.538 146 V N 0.398 120.487 119.914 0.292 0.000 2.488 146 V HA -0.049 4.053 4.120 -0.030 0.000 0.246 146 V C 2.838 179.112 176.094 0.300 0.000 1.046 146 V CA 1.364 63.849 62.300 0.309 0.000 1.053 146 V CB -0.377 31.698 31.823 0.419 0.000 0.679 146 V HN 0.268 nan 8.190 nan 0.000 0.458 147 R N 0.210 120.880 120.500 0.282 0.000 2.096 147 R HA -0.176 4.146 4.340 -0.030 0.000 0.235 147 R C 2.411 178.809 176.300 0.162 0.000 1.127 147 R CA 1.549 57.788 56.100 0.230 0.000 0.968 147 R CB -0.268 30.139 30.300 0.177 0.000 0.861 147 R HN 0.483 nan 8.270 nan 0.000 0.440 148 K N 0.994 121.482 120.400 0.146 0.000 2.057 148 K HA -0.133 4.169 4.320 -0.030 0.000 0.206 148 K C 2.151 178.832 176.600 0.136 0.000 1.050 148 K CA 1.287 57.647 56.287 0.121 0.000 0.935 148 K CB -0.065 32.498 32.500 0.105 0.000 0.715 148 K HN 0.077 nan 8.250 nan 0.000 0.439 149 M N 0.665 120.371 119.600 0.176 0.000 2.108 149 M HA -0.150 4.312 4.480 -0.030 0.000 0.261 149 M C 1.289 177.675 176.300 0.143 0.000 1.066 149 M CA 1.642 57.043 55.300 0.168 0.000 1.107 149 M CB 0.083 32.790 32.600 0.177 0.000 1.356 149 M HN 0.205 nan 8.290 nan 0.000 0.406 150 L N -0.407 120.906 121.223 0.151 0.000 2.607 150 L HA 0.168 4.490 4.340 -0.030 0.000 0.228 150 L C 0.200 177.132 176.870 0.103 0.000 1.123 150 L CA -0.017 54.900 54.840 0.128 0.000 0.890 150 L CB -0.124 42.020 42.059 0.143 0.000 1.103 150 L HN 0.331 nan 8.230 nan 0.000 0.468 151 E N 0.865 121.127 120.200 0.103 0.000 2.476 151 E HA -0.221 4.111 4.350 -0.030 0.000 0.251 151 E C -0.254 176.394 176.600 0.079 0.000 1.130 151 E CA 0.333 56.783 56.400 0.083 0.000 0.736 151 E CB -1.338 28.401 29.700 0.066 0.000 1.298 151 E HN 0.478 nan 8.360 nan 0.000 0.400 152 I N -0.467 120.163 120.570 0.099 0.000 2.359 152 I HA 0.198 4.350 4.170 -0.030 0.000 0.284 152 I C 1.314 177.494 176.117 0.105 0.000 1.018 152 I CA 0.012 61.370 61.300 0.096 0.000 1.173 152 I CB 1.167 39.230 38.000 0.106 0.000 1.326 152 I HN 0.116 nan 8.210 nan 0.000 0.462 153 K N 3.773 124.220 120.400 0.079 0.000 2.067 153 K HA -0.016 4.286 4.320 -0.030 0.000 0.203 153 K C 1.102 177.746 176.600 0.072 0.000 1.048 153 K CA 1.431 57.759 56.287 0.070 0.000 0.954 153 K CB -0.127 32.402 32.500 0.049 0.000 0.737 153 K HN 0.656 nan 8.250 nan 0.000 0.444 154 D N -1.263 119.177 120.400 0.066 0.000 2.753 154 D HA 0.065 4.687 4.640 -0.030 0.000 0.291 154 D C 0.611 176.951 176.300 0.066 0.000 1.075 154 D CA 0.004 54.038 54.000 0.058 0.000 0.946 154 D CB 0.133 40.953 40.800 0.035 0.000 1.376 154 D HN 0.510 nan 8.370 nan 0.000 0.482 155 R N 2.613 123.146 120.500 0.056 0.000 2.738 155 R HA 0.279 4.601 4.340 -0.030 0.000 0.268 155 R C -2.456 173.888 176.300 0.073 0.000 1.062 155 R CA -0.942 55.186 56.100 0.046 0.000 1.158 155 R CB -0.643 29.672 30.300 0.024 0.000 1.046 155 R HN -0.098 nan 8.270 nan 0.000 0.493 156 P HA 0.008 nan 4.420 nan 0.000 0.270 156 P C -0.291 177.035 177.300 0.043 0.000 1.223 156 P CA -0.188 62.945 63.100 0.055 0.000 0.785 156 P CB 0.411 32.128 31.700 0.029 0.000 0.923 157 I N 1.895 122.454 120.570 -0.018 0.000 2.519 157 I HA 0.154 4.306 4.170 -0.030 0.000 0.287 157 I C 0.277 176.476 176.117 0.136 0.000 1.047 157 I CA -0.497 60.820 61.300 0.027 0.000 1.381 157 I CB -0.739 37.209 38.000 -0.085 0.000 1.417 157 I HN 0.416 nan 8.210 nan 0.000 0.540 158 Y N 4.646 124.938 120.300 -0.014 0.000 2.409 158 Y HA 0.777 5.310 4.550 -0.030 0.000 0.343 158 Y C -0.236 175.364 175.900 -0.499 0.000 0.973 158 Y CA -0.882 57.137 58.100 -0.135 0.000 1.064 158 Y CB 1.812 40.186 38.460 -0.144 0.000 1.207 158 Y HN 0.686 nan 8.280 nan 0.000 0.452 159 G N 2.824 110.770 108.800 -1.423 0.000 2.682 159 G HA2 0.623 4.565 3.960 -0.030 0.000 0.290 159 G HA3 0.623 4.565 3.960 -0.030 0.000 0.290 159 G C -2.390 171.722 174.900 -1.313 0.000 1.425 159 G CA -0.934 42.650 45.100 -2.526 0.000 0.807 159 G HN 0.667 nan 8.290 nan 0.000 0.482 160 V N -0.134 119.212 119.914 -0.946 0.000 2.686 160 V HA 0.520 4.621 4.120 -0.030 0.000 0.306 160 V C -0.431 175.565 176.094 -0.163 0.000 1.065 160 V CA -0.762 61.299 62.300 -0.399 0.000 0.894 160 V CB 1.796 33.413 31.823 -0.344 0.000 1.004 160 V HN 0.614 nan 8.190 nan 0.000 0.424 161 V N 6.456 126.353 119.914 -0.030 0.000 2.364 161 V HA 0.347 4.449 4.120 -0.030 0.000 0.272 161 V C -2.226 173.888 176.094 0.033 0.000 1.036 161 V CA -1.903 60.429 62.300 0.054 0.000 0.880 161 V CB 1.622 33.508 31.823 0.104 0.000 0.991 161 V HN 0.739 nan 8.190 nan 0.000 0.460 162 P HA 0.171 nan 4.420 nan 0.000 0.266 162 P C -0.721 176.578 177.300 -0.002 0.000 1.195 162 P CA 0.001 63.057 63.100 -0.074 0.000 0.768 162 P CB 0.448 31.966 31.700 -0.305 0.000 0.838 163 K N 2.992 123.381 120.400 -0.018 0.000 2.378 163 K HA 0.445 4.747 4.320 -0.030 0.000 0.252 163 K C -2.469 174.146 176.600 0.026 0.000 0.931 163 K CA -2.094 54.219 56.287 0.044 0.000 0.794 163 K CB 1.005 33.534 32.500 0.048 0.000 1.181 163 K HN 0.317 nan 8.250 nan 0.000 0.425 164 P HA 0.094 nan 4.420 nan 0.000 0.267 164 P C 0.316 177.733 177.300 0.195 0.000 1.200 164 P CA -0.096 63.072 63.100 0.113 0.000 0.772 164 P CB 0.911 32.670 31.700 0.097 0.000 0.855 165 K N 0.508 120.989 120.400 0.135 0.000 2.034 165 K HA -0.110 4.192 4.320 -0.030 0.000 0.214 165 K C 1.163 177.861 176.600 0.164 0.000 1.051 165 K CA 1.834 58.206 56.287 0.142 0.000 0.931 165 K CB -0.492 32.051 32.500 0.072 0.000 0.715 165 K HN 0.537 nan 8.250 nan 0.000 0.446 166 V N -5.815 114.132 119.914 0.055 0.000 3.158 166 V HA 0.785 4.887 4.120 -0.030 0.000 0.311 166 V C 0.566 176.541 176.094 -0.198 0.000 1.181 166 V CA -0.355 61.887 62.300 -0.097 0.000 1.054 166 V CB 1.409 33.206 31.823 -0.044 0.000 1.085 166 V HN 0.468 nan 8.190 nan 0.000 0.446 167 G N -0.064 108.426 108.800 -0.518 0.000 2.179 167 G HA2 -0.164 3.778 3.960 -0.030 0.000 0.220 167 G HA3 -0.164 3.778 3.960 -0.030 0.000 0.220 167 G C -0.302 174.443 174.900 -0.258 0.000 0.990 167 G CA 0.329 45.096 45.100 -0.553 0.000 0.646 167 G HN 2.155 nan 8.290 nan 0.000 0.517 168 Y N 1.185 121.415 120.300 -0.117 0.000 2.534 168 Y HA 0.843 5.375 4.550 -0.030 0.000 0.329 168 Y C 0.439 176.349 175.900 0.017 0.000 1.154 168 Y CA -1.038 57.043 58.100 -0.031 0.000 1.192 168 Y CB 1.088 39.558 38.460 0.017 0.000 1.275 168 Y HN 0.562 nan 8.280 nan 0.000 0.491 169 S N -0.298 115.540 115.700 0.230 0.000 2.681 169 S HA 0.495 4.947 4.470 -0.030 0.000 0.299 169 S C -2.333 172.402 174.600 0.225 0.000 1.113 169 S CA -1.631 56.649 58.200 0.134 0.000 1.013 169 S CB 1.876 65.138 63.200 0.104 0.000 1.076 169 S HN 0.529 nan 8.310 nan 0.000 0.534 170 P HA -0.044 nan 4.420 nan 0.000 0.218 170 P C 0.795 178.209 177.300 0.189 0.000 1.148 170 P CA 1.206 64.407 63.100 0.168 0.000 0.822 170 P CB 0.027 31.759 31.700 0.054 0.000 0.784 171 E N -0.110 120.161 120.200 0.117 0.000 2.046 171 E HA -0.156 4.176 4.350 -0.030 0.000 0.190 171 E C 1.960 178.598 176.600 0.063 0.000 0.982 171 E CA 1.152 57.592 56.400 0.066 0.000 0.800 171 E CB -0.750 28.978 29.700 0.046 0.000 0.756 171 E HN 0.379 nan 8.360 nan 0.000 0.449 172 E N 0.061 120.323 120.200 0.103 0.000 2.077 172 E HA -0.180 4.151 4.350 -0.030 0.000 0.193 172 E C 1.802 178.444 176.600 0.070 0.000 0.989 172 E CA 0.945 57.392 56.400 0.080 0.000 0.800 172 E CB -0.258 29.509 29.700 0.111 0.000 0.746 172 E HN 0.196 nan 8.360 nan 0.000 0.452 173 F N 2.350 122.305 119.950 0.008 0.000 2.120 173 F HA -0.253 4.258 4.527 -0.027 0.000 0.300 173 F C 2.234 177.976 175.800 -0.098 0.000 1.095 173 F CA 2.009 59.973 58.000 -0.061 0.000 1.249 173 F CB -0.194 38.850 39.000 0.073 0.000 0.995 173 F HN -0.035 nan 8.300 nan 0.000 0.480 174 E N 0.250 120.329 120.200 -0.202 0.000 2.085 174 E HA -0.340 3.992 4.350 -0.030 0.000 0.194 174 E C 2.214 178.649 176.600 -0.276 0.000 0.994 174 E CA 1.662 57.874 56.400 -0.314 0.000 0.801 174 E CB -0.227 29.391 29.700 -0.138 0.000 0.743 174 E HN 0.330 nan 8.360 nan 0.000 0.453 175 K N 0.597 120.893 120.400 -0.173 0.000 2.025 175 K HA -0.147 4.155 4.320 -0.030 0.000 0.207 175 K C 2.106 178.629 176.600 -0.129 0.000 1.049 175 K CA 1.175 57.395 56.287 -0.111 0.000 0.933 175 K CB -0.646 31.813 32.500 -0.070 0.000 0.714 175 K HN 0.223 nan 8.250 nan 0.000 0.438 176 L N 0.633 121.736 121.223 -0.200 0.000 2.012 176 L HA -0.060 4.262 4.340 -0.030 0.000 0.210 176 L C 2.174 178.874 176.870 -0.284 0.000 1.073 176 L CA 2.317 57.026 54.840 -0.218 0.000 0.748 176 L CB -1.124 40.797 42.059 -0.230 0.000 0.891 176 L HN 0.263 nan 8.230 nan 0.000 0.431 177 A N -1.398 121.136 122.820 -0.477 0.000 1.883 177 A HA -0.311 3.990 4.320 -0.030 0.000 0.217 177 A C 2.326 179.748 177.584 -0.271 0.000 1.186 177 A CA 1.958 53.704 52.037 -0.485 0.000 0.624 177 A CB -1.342 17.176 19.000 -0.803 0.000 0.822 177 A HN 0.641 nan 8.150 nan 0.000 0.444 178 Y N 1.224 121.337 120.300 -0.311 0.000 2.165 178 Y HA -0.249 4.283 4.550 -0.031 0.000 0.286 178 Y C 1.918 177.716 175.900 -0.171 0.000 1.155 178 Y CA 2.151 60.123 58.100 -0.212 0.000 1.164 178 Y CB -0.224 38.129 38.460 -0.179 0.000 0.978 178 Y HN 0.373 nan 8.280 nan 0.000 0.513 179 D N -0.046 120.261 120.400 -0.155 0.000 2.117 179 D HA -0.167 4.455 4.640 -0.030 0.000 0.198 179 D C 2.371 178.537 176.300 -0.223 0.000 0.982 179 D CA 1.550 55.433 54.000 -0.195 0.000 0.828 179 D CB -0.452 40.292 40.800 -0.094 0.000 0.967 179 D HN 0.392 nan 8.370 nan 0.000 0.464 180 L N 0.262 121.357 121.223 -0.212 0.000 2.017 180 L HA -0.122 4.200 4.340 -0.030 0.000 0.208 180 L C 2.596 179.326 176.870 -0.233 0.000 1.073 180 L CA 0.767 55.483 54.840 -0.207 0.000 0.745 180 L CB -0.411 41.510 42.059 -0.230 0.000 0.894 180 L HN 0.027 nan 8.230 nan 0.000 0.432 181 L N -1.047 120.016 121.223 -0.267 0.000 2.093 181 L HA -0.152 4.170 4.340 -0.030 0.000 0.208 181 L C 2.636 179.360 176.870 -0.244 0.000 1.085 181 L CA 0.880 55.571 54.840 -0.247 0.000 0.755 181 L CB -0.459 41.466 42.059 -0.223 0.000 0.904 181 L HN 0.182 nan 8.230 nan 0.000 0.435 182 S N -0.289 115.205 115.700 -0.343 0.000 2.447 182 S HA -0.067 4.385 4.470 -0.030 0.000 0.233 182 S C 1.352 175.823 174.600 -0.216 0.000 1.006 182 S CA 0.848 58.838 58.200 -0.350 0.000 0.957 182 S CB -0.165 62.681 63.200 -0.589 0.000 0.773 182 S HN 0.436 nan 8.310 nan 0.000 0.507 183 N N -0.065 118.526 118.700 -0.182 0.000 2.238 183 N HA 0.240 4.962 4.740 -0.030 0.000 0.222 183 N C 0.944 176.418 175.510 -0.059 0.000 1.133 183 N CA 0.632 53.614 53.050 -0.114 0.000 0.854 183 N CB 1.316 39.736 38.487 -0.112 0.000 1.041 183 N HN 0.500 nan 8.380 nan 0.000 0.510 184 G N 0.141 108.908 108.800 -0.056 0.000 2.545 184 G HA2 -0.171 3.771 3.960 -0.030 0.000 0.195 184 G HA3 -0.171 3.771 3.960 -0.030 0.000 0.195 184 G C 0.222 175.143 174.900 0.036 0.000 1.009 184 G CA -0.075 45.032 45.100 0.012 0.000 0.703 184 G HN 0.457 nan 8.290 nan 0.000 0.479 185 A N 0.856 123.629 122.820 -0.079 0.000 2.511 185 A HA 0.502 4.804 4.320 -0.030 0.000 0.242 185 A C 1.087 178.478 177.584 -0.323 0.000 1.069 185 A CA 1.050 52.849 52.037 -0.396 0.000 0.763 185 A CB 0.242 18.882 19.000 -0.600 0.000 1.001 185 A HN 0.222 nan 8.150 nan 0.000 0.498 186 D N -0.285 119.892 120.400 -0.372 0.000 2.240 186 D HA 0.116 4.738 4.640 -0.030 0.000 0.206 186 D C -0.037 176.176 176.300 -0.146 0.000 0.963 186 D CA 1.708 55.610 54.000 -0.162 0.000 0.863 186 D CB 0.086 40.876 40.800 -0.017 0.000 0.973 186 D HN 0.720 nan 8.370 nan 0.000 0.501 187 Y N -1.698 118.364 120.300 -0.397 0.000 2.609 187 Y HA 0.546 5.079 4.550 -0.029 0.000 0.336 187 Y C -0.724 174.893 175.900 -0.472 0.000 1.129 187 Y CA -1.432 56.386 58.100 -0.469 0.000 1.040 187 Y CB 0.765 38.728 38.460 -0.828 0.000 1.310 187 Y HN -0.398 nan 8.280 nan 0.000 0.460 191 D N 1.032 121.480 120.400 0.079 0.000 2.382 191 D HA -0.010 4.612 4.640 -0.030 0.000 0.240 191 D C 1.458 177.701 176.300 -0.096 0.000 1.146 191 D CA 0.043 54.052 54.000 0.015 0.000 0.897 191 D CB 1.045 41.878 40.800 0.055 0.000 1.197 191 D HN 0.383 nan 8.370 nan 0.000 0.432 192 E N 2.063 122.107 120.200 -0.260 0.000 2.268 192 E HA -0.212 4.120 4.350 -0.030 0.000 0.195 192 E C 0.587 177.069 176.600 -0.196 0.000 0.995 192 E CA 0.910 57.057 56.400 -0.422 0.000 0.836 192 E CB -0.316 28.795 29.700 -0.981 0.000 0.763 192 E HN 0.486 nan 8.360 nan 0.000 0.491 193 N N 0.923 119.556 118.700 -0.112 0.000 2.230 193 N HA 0.031 4.753 4.740 -0.030 0.000 0.202 193 N C 0.040 175.525 175.510 -0.041 0.000 1.119 193 N CA -0.331 52.685 53.050 -0.058 0.000 0.851 193 N CB -0.136 38.334 38.487 -0.028 0.000 0.990 193 N HN 0.087 nan 8.380 nan 0.000 0.497 194 L N 2.016 123.212 121.223 -0.046 0.000 2.268 194 L HA 0.387 4.709 4.340 -0.030 0.000 0.289 194 L C 0.774 177.619 176.870 -0.042 0.000 1.064 194 L CA 0.056 54.864 54.840 -0.053 0.000 0.824 194 L CB 0.570 42.602 42.059 -0.045 0.000 1.202 194 L HN 0.282 nan 8.230 nan 0.000 0.433 195 T N -0.124 114.390 114.554 -0.066 0.000 2.435 195 T HA 0.277 4.609 4.350 -0.030 0.000 0.177 195 T C 0.484 175.174 174.700 -0.015 0.000 0.716 195 T CA 0.238 62.322 62.100 -0.027 0.000 1.523 195 T CB 0.111 68.948 68.868 -0.052 0.000 2.878 195 T HN 0.323 nan 8.240 nan 0.000 0.405 196 S N 2.951 118.607 115.700 -0.074 0.000 2.472 196 S HA 0.440 4.892 4.470 -0.030 0.000 0.191 196 S C -2.722 171.770 174.600 -0.179 0.000 1.244 196 S CA -1.197 56.958 58.200 -0.075 0.000 1.227 196 S CB 0.067 63.282 63.200 0.025 0.000 1.381 196 S HN 0.496 nan 8.310 nan 0.000 0.394 197 P HA 0.212 nan 4.420 nan 0.000 0.277 197 P C 1.552 178.551 177.300 -0.502 0.000 1.271 197 P CA -0.699 62.098 63.100 -0.506 0.000 0.795 197 P CB 0.272 31.358 31.700 -1.025 0.000 1.101 198 W N 1.271 122.397 121.300 -0.290 0.000 2.342 198 W HA -0.232 4.409 4.660 -0.031 0.000 0.297 198 W C 1.569 178.013 176.519 -0.125 0.000 1.213 198 W CA 1.293 58.557 57.345 -0.135 0.000 1.251 198 W CB -2.088 27.363 29.460 -0.014 0.000 1.136 198 W HN 0.374 nan 8.180 nan 0.000 0.526 199 Y N 0.305 120.013 120.300 -0.987 0.000 2.583 199 Y HA 0.310 4.841 4.550 -0.030 0.000 0.293 199 Y C 0.577 176.204 175.900 -0.456 0.000 1.157 199 Y CA 0.622 58.156 58.100 -0.943 0.000 1.315 199 Y CB -0.960 36.606 38.460 -1.490 0.000 1.021 199 Y HN -0.097 nan 8.280 nan 0.000 0.536 200 N N 1.186 119.526 118.700 -0.601 0.000 2.969 200 N HA 0.083 4.805 4.740 -0.030 0.000 0.230 200 N C -1.530 173.796 175.510 -0.307 0.000 1.397 200 N CA -0.269 52.553 53.050 -0.380 0.000 0.762 200 N CB 0.693 38.926 38.487 -0.422 0.000 1.495 200 N HN 0.062 nan 8.380 nan 0.000 0.583 201 R N 1.676 122.081 120.500 -0.159 0.000 2.491 201 R HA 0.123 4.445 4.340 -0.030 0.000 0.283 201 R C 1.351 177.657 176.300 0.011 0.000 1.072 201 R CA -0.361 55.706 56.100 -0.056 0.000 1.048 201 R CB 0.151 30.451 30.300 0.000 0.000 0.983 201 R HN 0.489 nan 8.270 nan 0.000 0.450 202 F N 3.571 123.490 119.950 -0.052 0.000 2.065 202 F HA -0.306 4.206 4.527 -0.025 0.000 0.298 202 F C 2.278 178.121 175.800 0.072 0.000 1.112 202 F CA 2.263 60.278 58.000 0.026 0.000 1.212 202 F CB 0.161 39.172 39.000 0.018 0.000 0.975 202 F HN 0.627 nan 8.300 nan 0.000 0.476 203 E N 0.450 120.814 120.200 0.273 0.000 2.153 203 E HA -0.248 4.084 4.350 -0.030 0.000 0.194 203 E C 1.789 178.405 176.600 0.026 0.000 0.988 203 E CA 1.769 58.274 56.400 0.175 0.000 0.811 203 E CB -0.911 28.889 29.700 0.166 0.000 0.746 203 E HN 0.638 nan 8.360 nan 0.000 0.466 204 E N 1.085 121.283 120.200 -0.002 0.000 2.028 204 E HA -0.149 4.183 4.350 -0.030 0.000 0.191 204 E C 2.384 178.930 176.600 -0.090 0.000 0.988 204 E CA 1.543 57.923 56.400 -0.033 0.000 0.799 204 E CB -0.206 29.483 29.700 -0.018 0.000 0.755 204 E HN 0.406 nan 8.360 nan 0.000 0.447 205 R N 0.855 121.260 120.500 -0.160 0.000 2.189 205 R HA 0.063 4.385 4.340 -0.030 0.000 0.223 205 R C 2.187 178.201 176.300 -0.478 0.000 1.092 205 R CA 1.058 57.002 56.100 -0.261 0.000 0.989 205 R CB -0.298 29.752 30.300 -0.417 0.000 0.876 205 R HN 0.049 nan 8.270 nan 0.000 0.457 206 A N 2.147 124.749 122.820 -0.363 0.000 1.898 206 A HA -0.145 4.157 4.320 -0.030 0.000 0.216 206 A C 1.969 179.473 177.584 -0.132 0.000 1.181 206 A CA 1.300 53.207 52.037 -0.216 0.000 0.620 206 A CB -0.246 18.754 19.000 0.000 0.000 0.819 206 A HN 0.349 nan 8.150 nan 0.000 0.442 207 E N 0.145 120.292 120.200 -0.088 0.000 2.058 207 E HA -0.206 4.126 4.350 -0.030 0.000 0.194 207 E C 2.043 178.591 176.600 -0.086 0.000 0.997 207 E CA 1.457 57.824 56.400 -0.054 0.000 0.801 207 E CB -0.506 29.175 29.700 -0.033 0.000 0.746 207 E HN 0.734 nan 8.360 nan 0.000 0.450 208 I N 0.766 121.264 120.570 -0.119 0.000 2.142 208 I HA -0.271 3.881 4.170 -0.030 0.000 0.240 208 I C 2.554 178.563 176.117 -0.181 0.000 1.078 208 I CA 0.954 62.177 61.300 -0.128 0.000 1.343 208 I CB -0.279 37.665 38.000 -0.092 0.000 1.046 208 I HN 0.087 nan 8.210 nan 0.000 0.405 209 M N 0.455 119.879 119.600 -0.293 0.000 2.213 209 M HA -0.153 4.309 4.480 -0.030 0.000 0.263 209 M C 2.573 178.799 176.300 -0.124 0.000 1.062 209 M CA 1.795 56.904 55.300 -0.318 0.000 1.105 209 M CB -1.465 30.728 32.600 -0.679 0.000 1.385 209 M HN 0.314 nan 8.290 nan 0.000 0.417 210 A N 1.388 124.165 122.820 -0.072 0.000 1.883 210 A HA -0.244 4.058 4.320 -0.030 0.000 0.217 210 A C 2.199 179.775 177.584 -0.014 0.000 1.186 210 A CA 2.424 54.462 52.037 0.000 0.000 0.624 210 A CB -0.609 18.400 19.000 0.015 0.000 0.822 210 A HN 0.645 nan 8.150 nan 0.000 0.444 211 K N -1.085 119.291 120.400 -0.040 0.000 2.076 211 K HA 0.051 4.353 4.320 -0.030 0.000 0.204 211 K C 1.651 178.228 176.600 -0.038 0.000 1.051 211 K CA 1.200 57.464 56.287 -0.037 0.000 0.949 211 K CB -0.362 32.108 32.500 -0.050 0.000 0.726 211 K HN 0.251 nan 8.250 nan 0.000 0.443 212 I N 2.220 122.751 120.570 -0.065 0.000 2.163 212 I HA -0.233 3.919 4.170 -0.030 0.000 0.243 212 I C 2.426 178.541 176.117 -0.003 0.000 1.085 212 I CA 1.368 62.644 61.300 -0.040 0.000 1.347 212 I CB -0.789 37.144 38.000 -0.112 0.000 1.044 212 I HN 0.224 nan 8.210 nan 0.000 0.408 213 I N 0.439 120.998 120.570 -0.019 0.000 2.226 213 I HA -0.299 3.853 4.170 -0.030 0.000 0.245 213 I C 2.162 178.291 176.117 0.021 0.000 1.100 213 I CA 1.320 62.624 61.300 0.006 0.000 1.374 213 I CB -0.435 37.586 38.000 0.036 0.000 1.057 213 I HN 0.184 nan 8.210 nan 0.000 0.413 214 D N 0.857 121.269 120.400 0.020 0.000 2.117 214 D HA -0.204 4.418 4.640 -0.030 0.000 0.197 214 D C 2.095 178.411 176.300 0.026 0.000 0.987 214 D CA 1.215 55.228 54.000 0.023 0.000 0.829 214 D CB -0.132 40.678 40.800 0.016 0.000 0.961 214 D HN 0.256 nan 8.370 nan 0.000 0.460 215 K N 0.573 120.992 120.400 0.033 0.000 2.002 215 K HA -0.098 4.203 4.320 -0.030 0.000 0.209 215 K C 2.038 178.691 176.600 0.089 0.000 1.048 215 K CA 0.884 57.208 56.287 0.061 0.000 0.930 215 K CB -0.019 32.522 32.500 0.069 0.000 0.714 215 K HN -0.080 nan 8.250 nan 0.000 0.438 216 V N 1.852 121.815 119.914 0.083 0.000 2.343 216 V HA -0.213 3.889 4.120 -0.030 0.000 0.247 216 V C 2.018 178.110 176.094 -0.003 0.000 1.051 216 V CA 1.875 64.183 62.300 0.013 0.000 1.036 216 V CB -0.454 31.331 31.823 -0.064 0.000 0.654 216 V HN 0.389 nan 8.190 nan 0.000 0.451 217 E N 0.116 120.322 120.200 0.009 0.000 2.110 217 E HA -0.247 4.085 4.350 -0.030 0.000 0.193 217 E C 2.050 178.659 176.600 0.016 0.000 0.988 217 E CA 1.480 57.887 56.400 0.012 0.000 0.804 217 E CB -0.228 29.486 29.700 0.023 0.000 0.745 217 E HN 0.675 nan 8.360 nan 0.000 0.458 218 N N 0.468 119.181 118.700 0.022 0.000 2.106 218 N HA -0.155 4.567 4.740 -0.030 0.000 0.188 218 N C 1.615 177.137 175.510 0.019 0.000 1.029 218 N CA 1.168 54.230 53.050 0.022 0.000 0.848 218 N CB 0.223 38.725 38.487 0.025 0.000 1.007 218 N HN 0.139 nan 8.380 nan 0.000 0.423 219 E N -1.138 119.076 120.200 0.023 0.000 2.076 219 E HA -0.096 4.236 4.350 -0.030 0.000 0.190 219 E C 1.859 178.458 176.600 -0.001 0.000 0.979 219 E CA 1.516 57.927 56.400 0.018 0.000 0.807 219 E CB -0.009 29.713 29.700 0.037 0.000 0.761 219 E HN 0.497 nan 8.360 nan 0.000 0.454 220 T N -2.777 111.769 114.554 -0.014 0.000 3.051 220 T HA 0.176 4.508 4.350 -0.030 0.000 0.255 220 T C 1.644 176.339 174.700 -0.009 0.000 1.085 220 T CA 0.559 62.645 62.100 -0.023 0.000 1.109 220 T CB 0.372 69.212 68.868 -0.046 0.000 0.921 220 T HN 0.285 nan 8.240 nan 0.000 0.488 221 G N 1.029 109.829 108.800 0.000 0.000 2.153 221 G HA2 -0.221 3.721 3.960 -0.030 0.000 0.252 221 G HA3 -0.221 3.721 3.960 -0.030 0.000 0.252 221 G C -0.280 174.626 174.900 0.011 0.000 0.994 221 G CA 0.333 45.438 45.100 0.008 0.000 0.698 221 G HN 0.689 nan 8.290 nan 0.000 0.521 222 E N -0.031 120.172 120.200 0.005 0.000 2.238 222 E HA 0.451 4.783 4.350 -0.030 0.000 0.267 222 E C -0.121 176.488 176.600 0.015 0.000 0.887 222 E CA -1.123 55.283 56.400 0.010 0.000 0.769 222 E CB 1.193 30.893 29.700 0.000 0.000 1.187 222 E HN -0.006 nan 8.360 nan 0.000 0.416 223 K N 2.573 122.992 120.400 0.032 0.000 2.350 223 K HA 0.267 4.568 4.320 -0.030 0.000 0.279 223 K C -0.190 176.434 176.600 0.040 0.000 1.027 223 K CA -0.060 56.255 56.287 0.047 0.000 0.969 223 K CB 0.466 33.008 32.500 0.070 0.000 0.954 223 K HN 0.289 nan 8.250 nan 0.000 0.474 224 K N 0.773 121.200 120.400 0.045 0.000 2.400 224 K HA 0.541 4.843 4.320 -0.030 0.000 0.246 224 K C -0.067 176.587 176.600 0.089 0.000 0.995 224 K CA -0.685 55.623 56.287 0.036 0.000 0.840 224 K CB 2.270 34.767 32.500 -0.006 0.000 1.293 224 K HN 0.645 nan 8.250 nan 0.000 0.445 225 T N -0.643 113.971 114.554 0.101 0.000 2.731 225 T HA 0.627 4.959 4.350 -0.030 0.000 0.300 225 T C -2.097 172.720 174.700 0.195 0.000 1.283 225 T CA -0.570 61.641 62.100 0.185 0.000 1.005 225 T CB 0.877 69.907 68.868 0.270 0.000 1.420 225 T HN 0.534 nan 8.240 nan 0.000 0.503 226 W N 2.744 124.066 121.300 0.037 0.000 3.132 226 W HA 0.638 5.284 4.660 -0.023 0.000 0.337 226 W C -2.278 174.345 176.519 0.172 0.000 1.082 226 W CA -1.822 55.522 57.345 -0.002 0.000 1.242 226 W CB 0.857 30.344 29.460 0.046 0.000 1.354 226 W HN 0.408 nan 8.180 nan 0.000 0.461 227 F N 5.888 125.602 119.950 -0.394 0.000 2.462 227 F HA 0.534 5.044 4.527 -0.028 0.000 0.354 227 F C 0.863 176.150 175.800 -0.856 0.000 1.192 227 F CA -1.459 56.200 58.000 -0.569 0.000 1.173 227 F CB -0.489 38.187 39.000 -0.541 0.000 1.402 227 F HN 0.449 nan 8.300 nan 0.000 0.595 228 A N 3.039 125.262 122.820 -0.995 0.000 2.309 228 A HA 0.337 4.639 4.320 -0.030 0.000 0.290 228 A C 0.332 177.757 177.584 -0.265 0.000 1.206 228 A CA -0.615 50.710 52.037 -1.187 0.000 0.850 228 A CB 0.035 17.921 19.000 -1.857 0.000 1.118 228 A HN 0.547 nan 8.150 nan 0.000 0.523 229 N N 2.674 121.351 118.700 -0.037 0.000 2.415 229 N HA 0.149 4.871 4.740 -0.030 0.000 0.250 229 N C 0.780 176.365 175.510 0.125 0.000 1.127 229 N CA -0.380 52.699 53.050 0.050 0.000 0.945 229 N CB 0.217 38.715 38.487 0.019 0.000 1.196 229 N HN 0.620 nan 8.380 nan 0.000 0.499 230 I N -0.310 120.249 120.570 -0.018 0.000 3.578 230 I HA 0.170 4.322 4.170 -0.030 0.000 0.295 230 I C 0.008 176.026 176.117 -0.165 0.000 1.280 230 I CA -0.169 61.004 61.300 -0.211 0.000 1.347 230 I CB -0.460 37.409 38.000 -0.219 0.000 1.051 230 I HN 0.116 nan 8.210 nan 0.000 0.460 231 T N 3.593 118.090 114.554 -0.095 0.000 2.709 231 T HA 0.352 4.684 4.350 -0.030 0.000 0.269 231 T C 0.160 174.811 174.700 -0.082 0.000 1.008 231 T CA 0.804 62.855 62.100 -0.082 0.000 1.194 231 T CB -0.016 68.810 68.868 -0.069 0.000 0.986 231 T HN 0.706 nan 8.240 nan 0.000 0.508 232 A N 3.616 126.392 122.820 -0.073 0.000 2.410 232 A HA 0.512 4.814 4.320 -0.030 0.000 0.300 232 A C -1.058 176.500 177.584 -0.043 0.000 1.077 232 A CA -1.036 50.963 52.037 -0.063 0.000 0.610 232 A CB 0.587 19.534 19.000 -0.088 0.000 1.371 232 A HN 0.615 nan 8.150 nan 0.000 0.510 233 D N -0.090 120.291 120.400 -0.032 0.000 2.390 233 D HA 0.158 4.780 4.640 -0.030 0.000 0.236 233 D C 1.465 177.756 176.300 -0.014 0.000 1.189 233 D CA 0.044 54.034 54.000 -0.018 0.000 0.887 233 D CB 0.772 41.564 40.800 -0.014 0.000 1.198 233 D HN 0.533 nan 8.370 nan 0.000 0.444 234 L N 1.918 123.142 121.223 0.002 0.000 1.990 234 L HA -0.234 4.088 4.340 -0.030 0.000 0.213 234 L C 2.222 179.111 176.870 0.033 0.000 1.072 234 L CA 1.740 56.596 54.840 0.026 0.000 0.755 234 L CB -0.522 41.551 42.059 0.022 0.000 0.889 234 L HN 0.463 nan 8.230 nan 0.000 0.432 235 L N -1.066 120.166 121.223 0.016 0.000 2.083 235 L HA -0.191 4.131 4.340 -0.030 0.000 0.209 235 L C 2.496 179.364 176.870 -0.004 0.000 1.083 235 L CA 1.161 56.012 54.840 0.018 0.000 0.752 235 L CB -0.665 41.399 42.059 0.009 0.000 0.899 235 L HN 0.262 nan 8.230 nan 0.000 0.433 236 E N -0.087 120.095 120.200 -0.029 0.000 2.110 236 E HA -0.192 4.140 4.350 -0.030 0.000 0.193 236 E C 2.252 178.782 176.600 -0.117 0.000 0.988 236 E CA 1.278 57.635 56.400 -0.071 0.000 0.804 236 E CB -0.193 29.461 29.700 -0.077 0.000 0.745 236 E HN 0.387 nan 8.360 nan 0.000 0.458 237 M N 0.055 119.603 119.600 -0.087 0.000 2.175 237 M HA -0.157 4.305 4.480 -0.030 0.000 0.264 237 M C 1.974 178.229 176.300 -0.074 0.000 1.063 237 M CA 1.376 56.611 55.300 -0.108 0.000 1.119 237 M CB -0.264 32.304 32.600 -0.053 0.000 1.377 237 M HN 0.120 nan 8.290 nan 0.000 0.415 238 E N 0.232 120.434 120.200 0.003 0.000 2.051 238 E HA -0.238 4.094 4.350 -0.030 0.000 0.192 238 E C 2.043 178.653 176.600 0.017 0.000 0.991 238 E CA 1.288 57.721 56.400 0.054 0.000 0.799 238 E CB -0.185 29.584 29.700 0.115 0.000 0.748 238 E HN 0.582 nan 8.360 nan 0.000 0.449 239 Q N 0.417 120.202 119.800 -0.025 0.000 2.077 239 Q HA -0.205 4.116 4.340 -0.030 0.000 0.206 239 Q C 2.254 178.189 176.000 -0.107 0.000 0.989 239 Q CA 1.514 57.289 55.803 -0.046 0.000 0.853 239 Q CB -0.176 28.530 28.738 -0.054 0.000 0.907 239 Q HN 0.150 nan 8.270 nan 0.000 0.418 240 R N 0.225 120.578 120.500 -0.244 0.000 2.092 240 R HA -0.078 4.244 4.340 -0.030 0.000 0.231 240 R C 2.301 178.477 176.300 -0.205 0.000 1.119 240 R CA 0.977 56.789 56.100 -0.480 0.000 0.970 240 R CB -0.251 29.378 30.300 -1.118 0.000 0.864 240 R HN 0.216 nan 8.270 nan 0.000 0.440 241 L N 0.375 121.517 121.223 -0.135 0.000 2.083 241 L HA -0.202 4.119 4.340 -0.030 0.000 0.209 241 L C 2.546 179.247 176.870 -0.282 0.000 1.083 241 L CA 1.457 56.253 54.840 -0.073 0.000 0.752 241 L CB -0.390 41.722 42.059 0.089 0.000 0.899 241 L HN 0.297 nan 8.230 nan 0.000 0.433 242 E N 0.040 120.096 120.200 -0.240 0.000 2.077 242 E HA -0.187 4.145 4.350 -0.030 0.000 0.193 242 E C 2.223 178.693 176.600 -0.218 0.000 0.989 242 E CA 1.259 57.443 56.400 -0.361 0.000 0.800 242 E CB 0.130 29.775 29.700 -0.092 0.000 0.746 242 E HN 0.230 nan 8.360 nan 0.000 0.452 243 V N 1.334 121.217 119.914 -0.052 0.000 2.255 243 V HA -0.307 3.794 4.120 -0.030 0.000 0.247 243 V C 2.483 178.618 176.094 0.069 0.000 1.051 243 V CA 1.838 64.181 62.300 0.072 0.000 1.018 243 V CB -0.519 31.460 31.823 0.260 0.000 0.641 243 V HN 0.359 nan 8.190 nan 0.000 0.445 244 L N -0.054 121.223 121.223 0.089 0.000 2.012 244 L HA -0.191 4.130 4.340 -0.030 0.000 0.210 244 L C 2.743 179.595 176.870 -0.030 0.000 1.073 244 L CA 1.691 56.577 54.840 0.076 0.000 0.748 244 L CB -0.870 41.236 42.059 0.079 0.000 0.891 244 L HN 0.373 nan 8.230 nan 0.000 0.431 245 A N -0.136 122.561 122.820 -0.205 0.000 1.908 245 A HA -0.241 4.061 4.320 -0.030 0.000 0.218 245 A C 1.920 179.444 177.584 -0.101 0.000 1.181 245 A CA 2.087 53.984 52.037 -0.233 0.000 0.627 245 A CB -0.554 18.038 19.000 -0.680 0.000 0.818 245 A HN 0.370 nan 8.150 nan 0.000 0.445 246 D N -0.201 120.140 120.400 -0.098 0.000 2.219 246 D HA -0.050 4.572 4.640 -0.030 0.000 0.205 246 D C 1.593 177.899 176.300 0.009 0.000 0.970 246 D CA 0.813 54.796 54.000 -0.028 0.000 0.851 246 D CB -0.189 40.599 40.800 -0.019 0.000 0.943 246 D HN 0.467 nan 8.370 nan 0.000 0.488 247 L N -0.629 120.609 121.223 0.024 0.000 2.591 247 L HA 0.191 4.513 4.340 -0.030 0.000 0.228 247 L C 1.313 178.214 176.870 0.051 0.000 1.133 247 L CA 0.220 55.087 54.840 0.045 0.000 0.880 247 L CB -0.040 42.060 42.059 0.068 0.000 1.033 247 L HN 0.057 nan 8.230 nan 0.000 0.450 248 G N 0.895 109.722 108.800 0.044 0.000 2.198 248 G HA2 -0.279 3.662 3.960 -0.030 0.000 0.260 248 G HA3 -0.279 3.662 3.960 -0.030 0.000 0.260 248 G C 0.221 175.165 174.900 0.074 0.000 1.025 248 G CA 0.024 45.157 45.100 0.055 0.000 0.769 248 G HN 0.236 nan 8.290 nan 0.000 0.507 249 L N -1.495 119.780 121.223 0.088 0.000 2.475 249 L HA 0.475 4.797 4.340 -0.030 0.000 0.253 249 L C 1.718 178.636 176.870 0.081 0.000 1.198 249 L CA -0.053 54.862 54.840 0.125 0.000 0.814 249 L CB 0.624 42.801 42.059 0.196 0.000 1.134 249 L HN 0.127 nan 8.230 nan 0.000 0.478 250 K N -1.312 119.140 120.400 0.086 0.000 2.425 250 K HA 0.213 4.515 4.320 -0.030 0.000 0.201 250 K C -0.491 175.970 176.600 -0.232 0.000 1.128 250 K CA -0.073 56.193 56.287 -0.035 0.000 1.000 250 K CB 0.674 33.183 32.500 0.014 0.000 0.961 250 K HN 0.442 nan 8.250 nan 0.000 0.555 251 H N -0.495 118.536 119.070 -0.066 0.000 2.637 251 H HA 0.566 5.102 4.556 -0.033 0.000 0.363 251 H C -1.391 173.839 175.328 -0.162 0.000 1.131 251 H CA -0.677 55.288 56.048 -0.138 0.000 1.183 251 H CB 2.101 31.835 29.762 -0.047 0.000 1.637 251 H HN 0.108 nan 8.280 nan 0.000 0.531 252 A N 3.248 126.033 122.820 -0.057 0.000 2.356 252 A HA 0.522 4.823 4.320 -0.030 0.000 0.310 252 A C -0.778 176.757 177.584 -0.082 0.000 1.075 252 A CA -0.784 51.207 52.037 -0.077 0.000 0.746 252 A CB 0.941 19.912 19.000 -0.049 0.000 1.221 252 A HN 0.728 nan 8.150 nan 0.000 0.443 253 M N 3.434 122.982 119.600 -0.087 0.000 2.300 253 M HA 0.702 5.164 4.480 -0.030 0.000 0.348 253 M C -1.831 174.436 176.300 -0.055 0.000 1.151 253 M CA -0.385 54.888 55.300 -0.044 0.000 1.046 253 M CB 1.262 33.859 32.600 -0.004 0.000 1.647 253 M HN 0.392 nan 8.290 nan 0.000 0.451 254 V N 3.502 123.372 119.914 -0.073 0.000 2.686 254 V HA 0.310 4.412 4.120 -0.030 0.000 0.306 254 V C -1.152 174.875 176.094 -0.112 0.000 1.065 254 V CA -0.945 61.297 62.300 -0.097 0.000 0.894 254 V CB 2.081 33.835 31.823 -0.116 0.000 1.004 254 V HN 0.772 nan 8.190 nan 0.000 0.424 255 D N 3.235 123.579 120.400 -0.095 0.000 2.416 255 D HA 0.126 4.748 4.640 -0.030 0.000 0.240 255 D C 1.256 177.467 176.300 -0.148 0.000 1.250 255 D CA 0.074 54.024 54.000 -0.083 0.000 0.967 255 D CB 1.513 42.281 40.800 -0.054 0.000 1.059 255 D HN 0.488 nan 8.370 nan 0.000 0.512 256 V N 0.741 120.495 119.914 -0.267 0.000 2.453 256 V HA -0.189 3.913 4.120 -0.030 0.000 0.247 256 V C 1.934 177.831 176.094 -0.328 0.000 1.048 256 V CA 0.791 62.850 62.300 -0.401 0.000 1.049 256 V CB -0.661 30.660 31.823 -0.836 0.000 0.672 256 V HN 0.288 nan 8.190 nan 0.000 0.457 257 V N 0.517 120.302 119.914 -0.216 0.000 2.358 257 V HA -0.180 3.922 4.120 -0.030 0.000 0.246 257 V C 2.525 178.588 176.094 -0.052 0.000 1.047 257 V CA 2.513 64.781 62.300 -0.053 0.000 1.035 257 V CB -0.541 31.348 31.823 0.109 0.000 0.658 257 V HN 0.456 nan 8.190 nan 0.000 0.452 258 I N -0.239 120.306 120.570 -0.042 0.000 2.252 258 I HA -0.204 3.948 4.170 -0.030 0.000 0.245 258 I C 2.560 178.645 176.117 -0.053 0.000 1.102 258 I CA 1.633 62.918 61.300 -0.025 0.000 1.385 258 I CB -0.545 37.446 38.000 -0.015 0.000 1.064 258 I HN 0.292 nan 8.210 nan 0.000 0.414 259 T N 0.304 114.806 114.554 -0.086 0.000 2.684 259 T HA 0.007 4.338 4.350 -0.030 0.000 0.267 259 T C 0.913 175.566 174.700 -0.079 0.000 1.036 259 T CA 1.337 63.391 62.100 -0.076 0.000 1.148 259 T CB -0.535 68.281 68.868 -0.087 0.000 0.863 259 T HN 0.674 nan 8.240 nan 0.000 0.436 260 G N -0.777 107.924 108.800 -0.165 0.000 2.662 260 G HA2 -0.138 3.804 3.960 -0.030 0.000 0.686 260 G HA3 -0.138 3.804 3.960 -0.030 0.000 0.686 260 G C 0.102 174.907 174.900 -0.159 0.000 1.271 260 G CA -0.291 44.685 45.100 -0.207 0.000 0.816 260 G HN 0.381 nan 8.290 nan 0.000 0.608 261 W N 0.593 121.955 121.300 0.104 0.000 2.519 261 W HA 0.205 4.898 4.660 0.055 0.000 0.266 261 W C 2.472 179.044 176.519 0.088 0.000 1.253 261 W CA 0.985 58.393 57.345 0.105 0.000 1.274 261 W CB -0.032 29.471 29.460 0.072 0.000 1.114 261 W HN 0.922 nan 8.180 nan 0.000 0.596 262 G N 0.240 109.186 108.800 0.243 0.000 2.443 262 G HA2 -0.036 3.906 3.960 -0.030 0.000 0.219 262 G HA3 -0.036 3.906 3.960 -0.030 0.000 0.219 262 G C 1.461 176.438 174.900 0.128 0.000 1.131 262 G CA 1.122 46.318 45.100 0.161 0.000 0.775 262 G HN 0.292 nan 8.290 nan 0.000 0.547 263 A N -0.943 121.953 122.820 0.125 0.000 2.508 263 A HA 0.523 4.824 4.320 -0.030 0.000 0.250 263 A C 1.799 179.487 177.584 0.174 0.000 1.208 263 A CA -0.021 52.098 52.037 0.136 0.000 0.960 263 A CB 0.093 19.154 19.000 0.101 0.000 1.099 263 A HN 0.213 nan 8.150 nan 0.000 0.542 264 L N 0.582 121.897 121.223 0.154 0.000 2.017 264 L HA -0.032 4.290 4.340 -0.030 0.000 0.208 264 L C 2.358 179.322 176.870 0.157 0.000 1.073 264 L CA 2.258 57.178 54.840 0.134 0.000 0.745 264 L CB -0.636 41.512 42.059 0.150 0.000 0.894 264 L HN 0.526 nan 8.230 nan 0.000 0.432 265 R N -1.986 118.633 120.500 0.200 0.000 2.105 265 R HA -0.265 4.057 4.340 -0.030 0.000 0.239 265 R C 2.418 178.803 176.300 0.143 0.000 1.135 265 R CA 1.894 58.099 56.100 0.175 0.000 0.967 265 R CB -0.581 29.821 30.300 0.169 0.000 0.861 265 R HN 0.458 nan 8.270 nan 0.000 0.442 266 Y N 1.018 121.346 120.300 0.047 0.000 2.145 266 Y HA -0.203 4.322 4.550 -0.042 0.000 0.286 266 Y C 1.940 177.848 175.900 0.015 0.000 1.145 266 Y CA 1.442 59.555 58.100 0.021 0.000 1.148 266 Y CB -0.139 38.331 38.460 0.017 0.000 0.981 266 Y HN 0.007 nan 8.280 nan 0.000 0.507 267 I N 0.864 121.420 120.570 -0.023 0.000 2.226 267 I HA -0.284 3.868 4.170 -0.030 0.000 0.245 267 I C 2.633 178.679 176.117 -0.118 0.000 1.100 267 I CA 1.521 62.754 61.300 -0.112 0.000 1.374 267 I CB -1.371 36.626 38.000 -0.005 0.000 1.057 267 I HN 0.306 nan 8.210 nan 0.000 0.413 268 R N 1.300 121.775 120.500 -0.042 0.000 2.073 268 R HA -0.183 4.139 4.340 -0.030 0.000 0.234 268 R C 1.660 177.930 176.300 -0.049 0.000 1.134 268 R CA 1.817 57.907 56.100 -0.017 0.000 0.952 268 R CB -0.430 29.898 30.300 0.045 0.000 0.850 268 R HN 0.302 nan 8.270 nan 0.000 0.433 269 D N 0.914 121.266 120.400 -0.080 0.000 2.117 269 D HA -0.161 4.461 4.640 -0.030 0.000 0.197 269 D C 1.899 178.076 176.300 -0.205 0.000 0.987 269 D CA 0.765 54.699 54.000 -0.109 0.000 0.829 269 D CB -0.249 40.500 40.800 -0.086 0.000 0.961 269 D HN 0.145 nan 8.370 nan 0.000 0.460 270 L N 0.991 122.012 121.223 -0.337 0.000 2.017 270 L HA -0.059 4.263 4.340 -0.030 0.000 0.208 270 L C 2.170 178.891 176.870 -0.249 0.000 1.073 270 L CA 1.664 56.257 54.840 -0.412 0.000 0.745 270 L CB -0.925 40.824 42.059 -0.516 0.000 0.894 270 L HN -0.026 nan 8.230 nan 0.000 0.432 271 A N -0.637 122.129 122.820 -0.090 0.000 1.883 271 A HA -0.156 4.146 4.320 -0.030 0.000 0.217 271 A C 2.445 180.064 177.584 0.059 0.000 1.186 271 A CA 2.023 54.085 52.037 0.043 0.000 0.624 271 A CB -1.189 17.818 19.000 0.012 0.000 0.822 271 A HN 0.551 nan 8.150 nan 0.000 0.444 272 A N -0.100 122.728 122.820 0.013 0.000 1.902 272 A HA -0.186 4.116 4.320 -0.030 0.000 0.217 272 A C 1.792 179.381 177.584 0.008 0.000 1.181 272 A CA 1.935 53.999 52.037 0.046 0.000 0.623 272 A CB -0.675 18.335 19.000 0.016 0.000 0.818 272 A HN 0.456 nan 8.150 nan 0.000 0.443 273 D N -0.974 119.369 120.400 -0.095 0.000 2.116 273 D HA -0.177 4.445 4.640 -0.030 0.000 0.193 273 D C 1.441 177.700 176.300 -0.067 0.000 0.998 273 D CA 1.466 55.377 54.000 -0.149 0.000 0.836 273 D CB -0.481 40.128 40.800 -0.318 0.000 0.951 273 D HN 0.557 nan 8.370 nan 0.000 0.449 274 Y N 0.019 120.322 120.300 0.005 0.000 2.680 274 Y HA 0.167 4.697 4.550 -0.034 0.000 0.303 274 Y C 1.826 177.757 175.900 0.053 0.000 1.166 274 Y CA 0.618 58.730 58.100 0.021 0.000 1.344 274 Y CB -0.424 38.041 38.460 0.008 0.000 1.002 274 Y HN 0.067 nan 8.280 nan 0.000 0.537 275 G N 0.540 109.468 108.800 0.213 0.000 2.198 275 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.257 275 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.257 275 G C -0.271 174.807 174.900 0.297 0.000 1.042 275 G CA 0.061 45.318 45.100 0.261 0.000 0.791 275 G HN 0.297 nan 8.290 nan 0.000 0.502 276 L N 0.273 121.608 121.223 0.187 0.000 2.296 276 L HA 0.736 5.058 4.340 -0.030 0.000 0.286 276 L C 0.955 177.696 176.870 -0.214 0.000 1.023 276 L CA -0.598 54.212 54.840 -0.049 0.000 0.812 276 L CB 1.715 43.770 42.059 -0.005 0.000 1.223 276 L HN 0.315 nan 8.230 nan 0.000 0.421 277 A N 4.851 127.194 122.820 -0.795 0.000 2.407 277 A HA 0.593 4.895 4.320 -0.030 0.000 0.248 277 A C -0.255 177.097 177.584 -0.387 0.000 1.082 277 A CA -0.130 51.409 52.037 -0.829 0.000 0.785 277 A CB 0.094 18.238 19.000 -1.426 0.000 1.020 277 A HN 0.667 nan 8.150 nan 0.000 0.489 278 I N 1.450 121.910 120.570 -0.183 0.000 2.362 278 I HA 0.216 4.367 4.170 -0.030 0.000 0.289 278 I C -0.268 175.775 176.117 -0.124 0.000 0.994 278 I CA -0.373 60.859 61.300 -0.114 0.000 1.158 278 I CB 1.504 39.456 38.000 -0.081 0.000 1.315 278 I HN 0.805 nan 8.210 nan 0.000 0.451 279 H N 4.783 123.686 119.070 -0.278 0.000 2.594 279 H HA 0.544 5.082 4.556 -0.029 0.000 0.304 279 H C 0.048 175.240 175.328 -0.227 0.000 1.068 279 H CA -0.328 55.489 56.048 -0.385 0.000 1.308 279 H CB 1.249 30.557 29.762 -0.757 0.000 1.409 279 H HN 0.700 nan 8.280 nan 0.000 0.460 280 G N 4.581 113.036 108.800 -0.575 0.000 2.319 280 G HA2 0.151 4.093 3.960 -0.030 0.000 0.308 280 G HA3 0.151 4.093 3.960 -0.030 0.000 0.308 280 G C -1.105 173.524 174.900 -0.450 0.000 1.117 280 G CA -0.434 44.399 45.100 -0.445 0.000 0.903 280 G HN 0.755 nan 8.290 nan 0.000 0.436 281 H N 2.494 121.321 119.070 -0.406 0.000 2.459 281 H HA 0.255 4.787 4.556 -0.039 0.000 0.332 281 H C 0.733 175.844 175.328 -0.362 0.000 1.094 281 H CA -0.627 55.157 56.048 -0.440 0.000 1.224 281 H CB 1.452 31.035 29.762 -0.299 0.000 1.449 281 H HN 0.652 nan 8.280 nan 0.000 0.484 282 R N 3.074 123.202 120.500 -0.620 0.000 2.480 282 R HA 0.406 4.727 4.340 -0.030 0.000 0.277 282 R C 0.249 176.503 176.300 -0.078 0.000 1.008 282 R CA -0.399 55.509 56.100 -0.319 0.000 1.090 282 R CB 0.123 30.184 30.300 -0.398 0.000 1.234 282 R HN 0.349 nan 8.270 nan 0.000 0.549 283 A N 1.683 124.527 122.820 0.039 0.000 2.598 283 A HA 0.068 4.370 4.320 -0.030 0.000 0.239 283 A C 0.933 178.560 177.584 0.072 0.000 1.032 283 A CA 1.033 53.159 52.037 0.148 0.000 0.760 283 A CB -0.176 18.969 19.000 0.242 0.000 0.946 283 A HN 0.852 nan 8.150 nan 0.000 0.512 284 M N 0.495 120.103 119.600 0.015 0.000 3.038 284 M HA -0.287 4.174 4.480 -0.030 0.000 0.218 284 M C 1.030 177.236 176.300 -0.156 0.000 0.566 284 M CA 1.895 57.182 55.300 -0.022 0.000 0.836 284 M CB -2.018 30.621 32.600 0.065 0.000 2.977 284 M HN 1.278 nan 8.290 nan 0.000 0.299 285 H N -0.205 118.707 119.070 -0.262 0.000 2.387 285 H HA 0.234 4.767 4.556 -0.038 0.000 0.299 285 H C 1.681 176.544 175.328 -0.776 0.000 1.099 285 H CA 2.154 57.812 56.048 -0.650 0.000 1.315 285 H CB -0.602 28.928 29.762 -0.387 0.000 1.380 285 H HN 0.507 nan 8.280 nan 0.000 0.513 286 A N 1.133 123.217 122.820 -1.226 0.000 2.172 286 A HA 0.124 4.426 4.320 -0.030 0.000 0.216 286 A C 2.559 179.894 177.584 -0.415 0.000 1.154 286 A CA 0.988 52.527 52.037 -0.831 0.000 0.701 286 A CB -1.089 17.509 19.000 -0.670 0.000 0.789 286 A HN 0.729 nan 8.150 nan 0.000 0.465 287 A N -0.554 122.063 122.820 -0.337 0.000 2.070 287 A HA 0.098 4.400 4.320 -0.030 0.000 0.220 287 A C 1.539 179.141 177.584 0.030 0.000 1.159 287 A CA 1.554 53.540 52.037 -0.084 0.000 0.656 287 A CB -0.596 18.434 19.000 0.051 0.000 0.800 287 A HN 1.174 nan 8.150 nan 0.000 0.453 288 F N -3.420 116.505 119.950 -0.042 0.000 2.871 288 F HA 0.221 4.720 4.527 -0.047 0.000 0.344 288 F C 1.427 177.214 175.800 -0.020 0.000 1.078 288 F CA 0.568 58.541 58.000 -0.046 0.000 1.149 288 F CB -0.383 38.564 39.000 -0.089 0.000 1.087 288 F HN 0.022 nan 8.300 nan 0.000 0.557 289 T N -2.700 111.702 114.554 -0.253 0.000 3.040 289 T HA 0.192 4.524 4.350 -0.030 0.000 0.250 289 T C 1.746 176.434 174.700 -0.020 0.000 1.058 289 T CA 0.395 62.461 62.100 -0.056 0.000 0.988 289 T CB -0.056 68.820 68.868 0.014 0.000 0.993 289 T HN 0.368 nan 8.240 nan 0.000 0.519 290 R N 1.421 121.883 120.500 -0.062 0.000 2.080 290 R HA 0.134 4.456 4.340 -0.030 0.000 0.222 290 R C 0.671 176.979 176.300 0.013 0.000 1.107 290 R CA 0.342 56.422 56.100 -0.034 0.000 0.980 290 R CB -0.133 30.127 30.300 -0.068 0.000 0.879 290 R HN 0.233 nan 8.270 nan 0.000 0.439 291 N N 1.778 120.509 118.700 0.052 0.000 2.416 291 N HA 0.004 4.725 4.740 -0.030 0.000 0.265 291 N C -1.913 173.648 175.510 0.084 0.000 1.195 291 N CA -1.574 51.540 53.050 0.106 0.000 0.943 291 N CB 1.562 40.154 38.487 0.176 0.000 1.115 291 N HN 0.122 nan 8.380 nan 0.000 0.481 292 P HA -0.057 nan 4.420 nan 0.000 0.237 292 P C 0.068 177.232 177.300 -0.227 0.000 1.178 292 P CA 1.024 64.030 63.100 -0.155 0.000 0.766 292 P CB 0.070 31.601 31.700 -0.282 0.000 0.876 293 Y N -1.929 118.458 120.300 0.146 0.000 2.445 293 Y HA 0.290 4.822 4.550 -0.031 0.000 0.247 293 Y C 0.651 176.718 175.900 0.278 0.000 1.129 293 Y CA -0.118 58.096 58.100 0.190 0.000 1.251 293 Y CB 0.266 38.822 38.460 0.160 0.000 1.176 293 Y HN 0.023 nan 8.280 nan 0.000 0.522 294 H N -0.814 118.405 119.070 0.249 0.000 3.087 294 H HA 0.557 5.095 4.556 -0.030 0.000 0.348 294 H C 0.043 175.468 175.328 0.161 0.000 1.092 294 H CA -0.170 56.017 56.048 0.232 0.000 1.285 294 H CB 1.120 31.002 29.762 0.199 0.000 1.875 294 H HN 0.251 nan 8.280 nan 0.000 0.512 295 G N 2.657 111.262 108.800 -0.324 0.000 2.295 295 G HA2 -0.036 3.906 3.960 -0.030 0.000 0.195 295 G HA3 -0.036 3.906 3.960 -0.030 0.000 0.195 295 G C -1.458 173.399 174.900 -0.072 0.000 1.269 295 G CA -0.348 44.545 45.100 -0.345 0.000 1.170 295 G HN 0.640 nan 8.290 nan 0.000 0.511 296 I N 1.169 121.802 120.570 0.105 0.000 2.466 296 I HA 0.507 4.659 4.170 -0.030 0.000 0.289 296 I C 0.647 176.907 176.117 0.239 0.000 1.026 296 I CA -0.671 60.764 61.300 0.225 0.000 1.078 296 I CB 1.968 40.120 38.000 0.253 0.000 1.249 296 I HN 0.608 nan 8.210 nan 0.000 0.429 297 S N 4.458 120.264 115.700 0.177 0.000 2.572 297 S HA 0.081 4.532 4.470 -0.030 0.000 0.279 297 S C 1.016 175.712 174.600 0.159 0.000 1.341 297 S CA -0.412 57.875 58.200 0.145 0.000 1.043 297 S CB 0.730 64.013 63.200 0.138 0.000 0.887 297 S HN 0.640 nan 8.310 nan 0.000 0.516 298 M N 5.088 124.759 119.600 0.118 0.000 2.279 298 M HA 0.019 4.481 4.480 -0.030 0.000 0.264 298 M C 1.248 177.582 176.300 0.056 0.000 1.062 298 M CA 1.557 56.896 55.300 0.065 0.000 1.099 298 M CB -0.881 31.715 32.600 -0.006 0.000 1.394 298 M HN 0.846 nan 8.290 nan 0.000 0.426 299 F N -0.610 119.310 119.950 -0.050 0.000 2.126 299 F HA -0.225 4.284 4.527 -0.030 0.000 0.299 299 F C 1.802 177.533 175.800 -0.116 0.000 1.096 299 F CA 1.825 59.758 58.000 -0.111 0.000 1.255 299 F CB -0.342 38.592 39.000 -0.110 0.000 0.997 299 F HN -0.010 nan 8.300 nan 0.000 0.479 300 V N 0.489 120.462 119.914 0.099 0.000 2.323 300 V HA -0.291 3.811 4.120 -0.030 0.000 0.244 300 V C 2.449 178.464 176.094 -0.132 0.000 1.041 300 V CA 1.775 64.051 62.300 -0.039 0.000 1.025 300 V CB -0.683 31.145 31.823 0.008 0.000 0.656 300 V HN 0.343 nan 8.190 nan 0.000 0.451 301 L N 0.177 121.378 121.223 -0.036 0.000 2.012 301 L HA -0.219 4.102 4.340 -0.030 0.000 0.210 301 L C 2.798 179.585 176.870 -0.137 0.000 1.073 301 L CA 1.837 56.632 54.840 -0.075 0.000 0.748 301 L CB -0.978 41.161 42.059 0.133 0.000 0.891 301 L HN 0.393 nan 8.230 nan 0.000 0.431 302 A N 0.297 123.053 122.820 -0.107 0.000 1.865 302 A HA -0.281 4.021 4.320 -0.030 0.000 0.217 302 A C 2.421 179.880 177.584 -0.209 0.000 1.191 302 A CA 2.177 54.134 52.037 -0.134 0.000 0.623 302 A CB -0.558 18.292 19.000 -0.250 0.000 0.826 302 A HN 0.363 nan 8.150 nan 0.000 0.444 303 K N -0.350 119.850 120.400 -0.334 0.000 2.063 303 K HA -0.118 4.184 4.320 -0.030 0.000 0.208 303 K C 1.906 178.367 176.600 -0.232 0.000 1.048 303 K CA 1.626 57.742 56.287 -0.284 0.000 0.928 303 K CB -0.313 31.974 32.500 -0.355 0.000 0.713 303 K HN 0.500 nan 8.250 nan 0.000 0.442 304 L N -0.248 120.806 121.223 -0.281 0.000 2.072 304 L HA -0.146 4.176 4.340 -0.030 0.000 0.205 304 L C 2.357 179.159 176.870 -0.114 0.000 1.079 304 L CA 0.921 55.592 54.840 -0.282 0.000 0.752 304 L CB -0.541 41.326 42.059 -0.320 0.000 0.906 304 L HN 0.174 nan 8.230 nan 0.000 0.436 305 Y N 0.058 120.390 120.300 0.055 0.000 2.274 305 Y HA -0.209 4.310 4.550 -0.052 0.000 0.290 305 Y C 2.794 178.673 175.900 -0.036 0.000 1.145 305 Y CA 1.055 59.173 58.100 0.029 0.000 1.203 305 Y CB -0.648 37.795 38.460 -0.029 0.000 0.984 305 Y HN 0.116 nan 8.280 nan 0.000 0.533 306 R N 0.420 120.947 120.500 0.045 0.000 2.081 306 R HA -0.147 4.175 4.340 -0.030 0.000 0.235 306 R C 2.005 178.291 176.300 -0.023 0.000 1.131 306 R CA 1.417 57.497 56.100 -0.033 0.000 0.960 306 R CB -0.524 29.690 30.300 -0.144 0.000 0.856 306 R HN 0.346 nan 8.270 nan 0.000 0.436 307 L N 0.481 121.646 121.223 -0.095 0.000 2.046 307 L HA -0.183 4.139 4.340 -0.030 0.000 0.208 307 L C 2.515 179.378 176.870 -0.013 0.000 1.077 307 L CA 1.268 55.981 54.840 -0.211 0.000 0.747 307 L CB -0.328 41.251 42.059 -0.800 0.000 0.896 307 L HN 0.274 nan 8.230 nan 0.000 0.432 308 I N -0.548 120.067 120.570 0.075 0.000 2.286 308 I HA -0.195 3.957 4.170 -0.030 0.000 0.248 308 I C 1.411 177.650 176.117 0.204 0.000 1.115 308 I CA 1.404 62.880 61.300 0.294 0.000 1.392 308 I CB -0.282 37.917 38.000 0.330 0.000 1.065 308 I HN 0.517 nan 8.210 nan 0.000 0.418 309 G N 0.591 109.471 108.800 0.133 0.000 2.157 309 G HA2 -0.110 3.832 3.960 -0.030 0.000 0.114 309 G HA3 -0.110 3.832 3.960 -0.030 0.000 0.114 309 G C 0.024 174.959 174.900 0.058 0.000 1.041 309 G CA -0.770 44.385 45.100 0.091 0.000 0.714 309 G HN 0.049 nan 8.290 nan 0.000 0.492 310 I N 1.902 122.499 120.570 0.045 0.000 2.581 310 I HA 0.130 4.282 4.170 -0.030 0.000 0.285 310 I C 1.035 177.136 176.117 -0.026 0.000 1.129 310 I CA -0.130 61.157 61.300 -0.022 0.000 1.397 310 I CB 0.431 38.387 38.000 -0.073 0.000 1.399 310 I HN 0.128 nan 8.210 nan 0.000 0.537 311 D N 5.087 125.473 120.400 -0.024 0.000 2.183 311 D HA -0.071 4.551 4.640 -0.030 0.000 0.203 311 D C 0.342 176.654 176.300 0.019 0.000 0.969 311 D CA 1.175 55.184 54.000 0.015 0.000 0.842 311 D CB 0.526 41.351 40.800 0.041 0.000 0.957 311 D HN 0.628 nan 8.370 nan 0.000 0.484 312 Q N 0.115 119.878 119.800 -0.061 0.000 2.305 312 Q HA 0.589 4.910 4.340 -0.030 0.000 0.271 312 Q C -1.423 174.426 176.000 -0.253 0.000 1.046 312 Q CA -0.637 55.119 55.803 -0.079 0.000 0.798 312 Q CB 3.092 31.787 28.738 -0.071 0.000 1.286 312 Q HN -0.070 nan 8.270 nan 0.000 0.435 313 L N 1.198 122.312 121.223 -0.183 0.000 2.455 313 L HA 0.403 4.724 4.340 -0.030 0.000 0.264 313 L C -1.168 175.629 176.870 -0.122 0.000 0.968 313 L CA -0.273 54.450 54.840 -0.195 0.000 0.827 313 L CB 1.871 43.849 42.059 -0.134 0.000 1.317 313 L HN 0.679 nan 8.230 nan 0.000 0.407 314 H N 3.634 122.531 119.070 -0.289 0.000 2.764 314 H HA 0.317 4.858 4.556 -0.024 0.000 0.341 314 H C 0.430 175.634 175.328 -0.207 0.000 1.072 314 H CA 0.569 56.487 56.048 -0.216 0.000 1.444 314 H CB 1.667 31.264 29.762 -0.276 0.000 1.458 314 H HN 0.603 nan 8.280 nan 0.000 0.572 315 V N -0.134 119.740 119.914 -0.067 0.000 3.382 315 V HA 0.453 4.554 4.120 -0.030 0.000 0.296 315 V C 0.749 176.809 176.094 -0.057 0.000 1.529 315 V CA 0.346 62.596 62.300 -0.083 0.000 1.048 315 V CB 0.418 32.199 31.823 -0.070 0.000 0.878 315 V HN 1.069 nan 8.190 nan 0.000 0.442 316 G N 1.307 110.087 108.800 -0.034 0.000 2.525 316 G HA2 0.075 4.016 3.960 -0.030 0.000 0.685 316 G HA3 0.075 4.016 3.960 -0.030 0.000 0.685 316 G C 0.106 175.000 174.900 -0.010 0.000 1.290 316 G CA 0.274 45.370 45.100 -0.006 0.000 0.915 316 G HN 1.308 nan 8.290 nan 0.000 0.548 317 T N -2.386 112.166 114.554 -0.003 0.000 3.215 317 T HA 0.648 4.980 4.350 -0.030 0.000 0.271 317 T C 1.403 176.095 174.700 -0.013 0.000 1.012 317 T CA 1.498 63.590 62.100 -0.014 0.000 0.899 317 T CB 0.309 69.166 68.868 -0.017 0.000 1.089 317 T HN 2.644 nan 8.240 nan 0.000 0.552 318 A N 0.282 123.099 122.820 -0.006 0.000 2.640 318 A HA 0.131 4.433 4.320 -0.030 0.000 0.300 318 A C 1.842 179.425 177.584 -0.003 0.000 1.499 318 A CA 1.059 53.095 52.037 -0.003 0.000 0.759 318 A CB -2.133 16.865 19.000 -0.004 0.000 1.048 318 A HN 2.186 nan 8.150 nan 0.000 0.450 319 G N -2.716 106.084 108.800 -0.000 0.000 2.241 319 G HA2 0.064 4.006 3.960 -0.030 0.000 0.244 319 G HA3 0.064 4.006 3.960 -0.030 0.000 0.244 319 G C 1.401 176.301 174.900 -0.000 0.000 0.998 319 G CA 1.228 46.330 45.100 0.002 0.000 0.621 319 G HN 2.273 nan 8.290 nan 0.000 0.519 320 A N 0.447 123.260 122.820 -0.012 0.000 2.021 320 A HA 0.626 4.928 4.320 -0.030 0.000 0.216 320 A C 1.821 179.390 177.584 -0.025 0.000 1.163 320 A CA 2.040 54.062 52.037 -0.024 0.000 0.676 320 A CB -0.350 18.620 19.000 -0.050 0.000 0.818 320 A HN 1.751 nan 8.150 nan 0.000 0.453 321 G N -0.656 108.133 108.800 -0.018 0.000 2.532 321 G HA2 0.393 4.335 3.960 -0.030 0.000 0.291 321 G HA3 0.393 4.335 3.960 -0.030 0.000 0.291 321 G C 0.646 175.550 174.900 0.007 0.000 1.349 321 G CA 0.105 45.197 45.100 -0.013 0.000 1.038 321 G HN 0.379 nan 8.290 nan 0.000 0.518 322 K N -1.376 119.031 120.400 0.012 0.000 2.418 322 K HA 0.183 4.485 4.320 -0.030 0.000 0.195 322 K C 0.295 176.908 176.600 0.022 0.000 1.035 322 K CA 0.360 56.659 56.287 0.020 0.000 1.003 322 K CB -0.158 32.355 32.500 0.021 0.000 0.793 322 K HN 0.219 nan 8.250 nan 0.000 0.494 323 L N 1.999 123.237 121.223 0.025 0.000 2.325 323 L HA 0.285 4.607 4.340 -0.030 0.000 0.278 323 L C 0.268 177.152 176.870 0.024 0.000 1.023 323 L CA -1.149 53.707 54.840 0.027 0.000 0.811 323 L CB 1.589 43.674 42.059 0.043 0.000 1.249 323 L HN 0.112 nan 8.230 nan 0.000 0.431 324 E N 1.933 122.143 120.200 0.017 0.000 2.481 324 E HA 0.221 4.553 4.350 -0.030 0.000 0.263 324 E C -0.100 176.515 176.600 0.025 0.000 0.992 324 E CA 0.652 57.061 56.400 0.016 0.000 0.938 324 E CB 0.944 30.647 29.700 0.005 0.000 0.933 324 E HN 0.797 nan 8.360 nan 0.000 0.453 325 G N 4.338 113.149 108.800 0.018 0.000 2.046 325 G HA2 -0.021 3.921 3.960 -0.030 0.000 0.180 325 G HA3 -0.021 3.921 3.960 -0.030 0.000 0.180 325 G C -0.658 174.247 174.900 0.009 0.000 1.990 325 G CA -0.732 44.379 45.100 0.017 0.000 0.997 325 G HN 0.364 nan 8.290 nan 0.000 0.592 326 E N 0.950 121.153 120.200 0.005 0.000 2.392 326 E HA 0.235 4.567 4.350 -0.030 0.000 0.256 326 E C 1.650 178.253 176.600 0.005 0.000 1.145 326 E CA -0.655 55.748 56.400 0.004 0.000 0.929 326 E CB 1.139 30.840 29.700 0.001 0.000 0.998 326 E HN 0.598 nan 8.360 nan 0.000 0.442 327 R N 1.045 121.549 120.500 0.007 0.000 2.094 327 R HA -0.216 4.106 4.340 -0.030 0.000 0.239 327 R C 1.411 177.721 176.300 0.016 0.000 1.137 327 R CA 2.464 58.569 56.100 0.009 0.000 0.943 327 R CB -0.171 30.134 30.300 0.009 0.000 0.850 327 R HN 0.561 nan 8.270 nan 0.000 0.433 328 D N 0.031 120.442 120.400 0.019 0.000 2.144 328 D HA -0.163 4.458 4.640 -0.030 0.000 0.200 328 D C 1.850 178.172 176.300 0.036 0.000 0.978 328 D CA 1.083 55.102 54.000 0.031 0.000 0.833 328 D CB -0.378 40.442 40.800 0.033 0.000 0.961 328 D HN 0.293 nan 8.370 nan 0.000 0.470 329 I N 1.166 121.746 120.570 0.016 0.000 2.179 329 I HA -0.197 3.955 4.170 -0.030 0.000 0.242 329 I C 2.480 178.617 176.117 0.034 0.000 1.088 329 I CA 1.404 62.714 61.300 0.017 0.000 1.357 329 I CB -1.077 36.917 38.000 -0.010 0.000 1.051 329 I HN 0.021 nan 8.210 nan 0.000 0.409 330 T N 0.717 115.283 114.554 0.020 0.000 2.788 330 T HA -0.111 4.221 4.350 -0.030 0.000 0.268 330 T C 2.045 176.758 174.700 0.022 0.000 1.044 330 T CA 1.397 63.504 62.100 0.013 0.000 1.139 330 T CB -0.383 68.487 68.868 0.004 0.000 0.867 330 T HN 0.245 nan 8.240 nan 0.000 0.454 331 I N 0.922 121.513 120.570 0.035 0.000 2.226 331 I HA -0.186 3.966 4.170 -0.030 0.000 0.245 331 I C 2.866 179.031 176.117 0.080 0.000 1.100 331 I CA 1.083 62.412 61.300 0.048 0.000 1.374 331 I CB -0.333 37.698 38.000 0.051 0.000 1.057 331 I HN 0.205 nan 8.210 nan 0.000 0.413 332 Q N 0.504 120.367 119.800 0.106 0.000 2.079 332 Q HA -0.162 4.160 4.340 -0.030 0.000 0.200 332 Q C 1.970 178.058 176.000 0.146 0.000 0.974 332 Q CA 1.264 57.172 55.803 0.174 0.000 0.840 332 Q CB -0.534 28.276 28.738 0.121 0.000 0.898 332 Q HN 0.540 nan 8.270 nan 0.000 0.430 333 N N 1.124 119.864 118.700 0.067 0.000 2.069 333 N HA -0.141 4.581 4.740 -0.030 0.000 0.191 333 N C 1.717 177.162 175.510 -0.109 0.000 1.031 333 N CA 1.585 54.600 53.050 -0.059 0.000 0.852 333 N CB -0.444 38.015 38.487 -0.046 0.000 1.018 333 N HN 0.265 nan 8.380 nan 0.000 0.423 334 A N 1.468 124.262 122.820 -0.043 0.000 1.877 334 A HA -0.111 4.191 4.320 -0.030 0.000 0.216 334 A C 2.252 179.806 177.584 -0.049 0.000 1.186 334 A CA 1.263 53.274 52.037 -0.042 0.000 0.620 334 A CB -0.470 18.527 19.000 -0.005 0.000 0.822 334 A HN 0.233 nan 8.150 nan 0.000 0.443 335 R N -1.250 119.261 120.500 0.018 0.000 2.091 335 R HA -0.135 4.187 4.340 -0.030 0.000 0.238 335 R C 1.934 178.238 176.300 0.007 0.000 1.136 335 R CA 1.593 57.748 56.100 0.091 0.000 0.959 335 R CB -0.500 29.974 30.300 0.290 0.000 0.856 335 R HN 0.511 nan 8.270 nan 0.000 0.437 336 I N 0.797 121.249 120.570 -0.198 0.000 2.676 336 I HA -0.144 4.008 4.170 -0.030 0.000 0.259 336 I C 1.727 177.560 176.117 -0.473 0.000 1.194 336 I CA 1.108 62.131 61.300 -0.461 0.000 1.473 336 I CB 0.059 37.400 38.000 -1.099 0.000 1.096 336 I HN 0.127 nan 8.210 nan 0.000 0.443 337 L N -0.639 120.373 121.223 -0.351 0.000 2.179 337 L HA -0.066 4.256 4.340 -0.030 0.000 0.208 337 L C 2.373 179.044 176.870 -0.332 0.000 1.096 337 L CA 0.956 55.603 54.840 -0.321 0.000 0.779 337 L CB -0.348 41.592 42.059 -0.198 0.000 0.922 337 L HN 0.142 nan 8.230 nan 0.000 0.443 338 R N -0.782 119.563 120.500 -0.257 0.000 2.250 338 R HA 0.134 4.456 4.340 -0.030 0.000 0.194 338 R C 0.207 176.393 176.300 -0.191 0.000 0.927 338 R CA -0.046 55.931 56.100 -0.205 0.000 1.052 338 R CB 0.419 30.645 30.300 -0.124 0.000 1.055 338 R HN 0.316 nan 8.270 nan 0.000 0.537 339 E N 0.995 121.101 120.200 -0.157 0.000 2.331 339 E HA 0.020 4.352 4.350 -0.030 0.000 0.272 339 E C 0.562 177.133 176.600 -0.048 0.000 1.036 339 E CA -0.046 56.333 56.400 -0.035 0.000 0.864 339 E CB 1.492 31.269 29.700 0.127 0.000 1.035 339 E HN 0.090 nan 8.360 nan 0.000 0.408 340 S N 1.887 117.615 115.700 0.047 0.000 2.446 340 S HA -0.130 4.322 4.470 -0.030 0.000 0.225 340 S C 0.677 175.431 174.600 0.257 0.000 1.016 340 S CA 0.583 58.851 58.200 0.113 0.000 0.943 340 S CB -0.023 63.216 63.200 0.065 0.000 0.786 340 S HN 0.679 nan 8.310 nan 0.000 0.508 341 H N -0.302 118.855 119.070 0.145 0.000 2.808 341 H HA 0.331 4.869 4.556 -0.030 0.000 0.268 341 H C -1.552 173.881 175.328 0.175 0.000 1.306 341 H CA -1.101 55.026 56.048 0.132 0.000 1.565 341 H CB 0.258 30.033 29.762 0.022 0.000 1.632 341 H HN 0.370 nan 8.280 nan 0.000 0.525 342 Y N 4.465 125.004 120.300 0.398 0.000 2.465 342 Y HA 0.203 4.737 4.550 -0.027 0.000 0.331 342 Y C -0.827 175.244 175.900 0.285 0.000 1.102 342 Y CA 0.071 58.352 58.100 0.303 0.000 1.358 342 Y CB 0.377 39.044 38.460 0.346 0.000 1.213 342 Y HN 0.456 nan 8.280 nan 0.000 0.525 343 K N 8.602 128.739 120.400 -0.439 0.000 2.463 343 K HA 0.364 4.666 4.320 -0.030 0.000 0.255 343 K C -2.760 173.497 176.600 -0.572 0.000 0.942 343 K CA -2.005 54.078 56.287 -0.340 0.000 0.814 343 K CB 1.496 33.873 32.500 -0.205 0.000 1.122 343 K HN 0.443 nan 8.250 nan 0.000 0.425 344 P HA 0.030 nan 4.420 nan 0.000 0.271 344 P C -0.736 176.502 177.300 -0.103 0.000 1.218 344 P CA -0.217 62.789 63.100 -0.157 0.000 0.780 344 P CB 0.622 32.373 31.700 0.084 0.000 0.901 345 D N 1.320 121.685 120.400 -0.058 0.000 2.400 345 D HA 0.038 4.660 4.640 -0.030 0.000 0.238 345 D C 1.823 178.102 176.300 -0.034 0.000 1.157 345 D CA 0.235 54.209 54.000 -0.042 0.000 0.889 345 D CB 0.358 41.150 40.800 -0.014 0.000 1.199 345 D HN 0.528 nan 8.370 nan 0.000 0.436 346 E N 1.599 121.776 120.200 -0.039 0.000 2.171 346 E HA -0.245 4.087 4.350 -0.030 0.000 0.197 346 E C 1.247 177.816 176.600 -0.053 0.000 0.997 346 E CA 1.604 57.978 56.400 -0.043 0.000 0.810 346 E CB -0.919 28.759 29.700 -0.036 0.000 0.738 346 E HN 0.601 nan 8.360 nan 0.000 0.467 347 N N 0.150 118.825 118.700 -0.041 0.000 2.268 347 N HA 0.068 4.790 4.740 -0.030 0.000 0.204 347 N C -0.200 175.273 175.510 -0.062 0.000 1.124 347 N CA 0.089 53.108 53.050 -0.052 0.000 0.838 347 N CB 0.501 38.973 38.487 -0.024 0.000 0.994 347 N HN 0.222 nan 8.380 nan 0.000 0.489 348 D N 1.339 121.709 120.400 -0.049 0.000 2.347 348 D HA 0.039 4.661 4.640 -0.030 0.000 0.235 348 D C 0.998 177.191 176.300 -0.179 0.000 1.149 348 D CA -0.403 53.578 54.000 -0.030 0.000 0.850 348 D CB 1.385 42.236 40.800 0.085 0.000 1.061 348 D HN 0.014 nan 8.370 nan 0.000 0.487 349 V N 1.855 121.531 119.914 -0.396 0.000 3.647 349 V HA 0.210 4.312 4.120 -0.030 0.000 0.279 349 V C 1.085 176.777 176.094 -0.670 0.000 1.314 349 V CA 0.245 62.177 62.300 -0.613 0.000 1.125 349 V CB -0.916 30.400 31.823 -0.845 0.000 0.907 349 V HN 0.299 nan 8.190 nan 0.000 0.434 350 F N 0.612 120.313 119.950 -0.414 0.000 2.505 350 F HA 0.409 4.918 4.527 -0.029 0.000 0.289 350 F C 1.184 176.603 175.800 -0.635 0.000 1.101 350 F CA -0.047 57.588 58.000 -0.607 0.000 1.446 350 F CB -0.107 38.324 39.000 -0.948 0.000 1.123 350 F HN 0.300 nan 8.300 nan 0.000 0.564 351 H N -0.357 118.696 119.070 -0.029 0.000 2.524 351 H HA 0.551 5.089 4.556 -0.031 0.000 0.353 351 H C -0.920 174.452 175.328 0.074 0.000 1.136 351 H CA -1.072 54.921 56.048 -0.091 0.000 1.193 351 H CB 1.792 31.395 29.762 -0.266 0.000 1.558 351 H HN -0.234 nan 8.280 nan 0.000 0.515 352 L N 1.133 122.509 121.223 0.255 0.000 2.358 352 L HA 0.222 4.544 4.340 -0.030 0.000 0.268 352 L C 0.583 177.650 176.870 0.327 0.000 1.032 352 L CA -0.480 54.479 54.840 0.198 0.000 0.805 352 L CB 1.174 43.292 42.059 0.098 0.000 1.253 352 L HN 0.688 nan 8.230 nan 0.000 0.452 353 E N 1.146 121.464 120.200 0.197 0.000 2.414 353 E HA 0.136 4.468 4.350 -0.030 0.000 0.263 353 E C -1.003 175.773 176.600 0.293 0.000 1.000 353 E CA -0.043 56.507 56.400 0.251 0.000 0.914 353 E CB 0.570 30.355 29.700 0.141 0.000 0.948 353 E HN 0.463 nan 8.360 nan 0.000 0.444 354 Q N 3.659 123.667 119.800 0.345 0.000 2.309 354 Q HA 0.234 4.555 4.340 -0.030 0.000 0.254 354 Q C -1.730 174.216 176.000 -0.091 0.000 0.938 354 Q CA -0.580 55.315 55.803 0.153 0.000 0.789 354 Q CB 1.131 29.883 28.738 0.023 0.000 1.313 354 Q HN 0.350 nan 8.270 nan 0.000 0.438 355 K N 3.174 123.391 120.400 -0.306 0.000 2.218 355 K HA 0.289 4.591 4.320 -0.030 0.000 0.276 355 K C -0.317 175.966 176.600 -0.527 0.000 1.022 355 K CA -0.114 55.837 56.287 -0.560 0.000 0.946 355 K CB 0.692 32.637 32.500 -0.925 0.000 1.000 355 K HN 0.601 nan 8.250 nan 0.000 0.468 356 F N 0.974 120.761 119.950 -0.271 0.000 2.706 356 F HA 0.094 4.601 4.527 -0.033 0.000 0.308 356 F C 0.143 175.976 175.800 0.054 0.000 1.095 356 F CA -0.257 57.709 58.000 -0.055 0.000 1.244 356 F CB -0.052 38.924 39.000 -0.041 0.000 1.063 356 F HN 0.640 nan 8.300 nan 0.000 0.582 357 Y N -0.931 119.435 120.300 0.110 0.000 2.835 357 Y HA -0.490 4.041 4.550 -0.032 0.000 0.470 357 Y C 2.064 178.011 175.900 0.079 0.000 1.154 357 Y CA 1.250 59.389 58.100 0.065 0.000 2.680 357 Y CB -1.895 36.581 38.460 0.027 0.000 1.184 357 Y HN -0.152 nan 8.280 nan 0.000 0.622 358 S N 0.434 116.289 115.700 0.259 0.000 2.575 358 S HA 0.200 4.651 4.470 -0.030 0.000 0.215 358 S C 0.268 174.939 174.600 0.118 0.000 0.966 358 S CA -0.024 58.261 58.200 0.142 0.000 0.911 358 S CB -0.189 63.071 63.200 0.101 0.000 0.780 358 S HN 0.214 nan 8.310 nan 0.000 0.514 359 I N 3.555 124.226 120.570 0.168 0.000 2.664 359 I HA 0.054 4.206 4.170 -0.030 0.000 0.284 359 I C 0.727 176.867 176.117 0.039 0.000 1.154 359 I CA 0.263 61.642 61.300 0.133 0.000 1.402 359 I CB -0.296 37.845 38.000 0.236 0.000 1.395 359 I HN 0.073 nan 8.210 nan 0.000 0.545 360 K N 4.307 124.708 120.400 0.001 0.000 2.276 360 K HA 0.336 4.638 4.320 -0.030 0.000 0.259 360 K C 0.325 176.855 176.600 -0.116 0.000 1.001 360 K CA -0.429 55.829 56.287 -0.047 0.000 0.927 360 K CB 0.622 33.102 32.500 -0.034 0.000 0.969 360 K HN 0.745 nan 8.250 nan 0.000 0.490 361 A N 1.291 124.023 122.820 -0.148 0.000 2.425 361 A HA 0.424 4.726 4.320 -0.030 0.000 0.249 361 A C -0.206 177.265 177.584 -0.188 0.000 1.084 361 A CA -0.192 51.720 52.037 -0.208 0.000 0.781 361 A CB 0.345 19.218 19.000 -0.211 0.000 1.019 361 A HN 0.718 nan 8.150 nan 0.000 0.490 362 A N 1.367 124.074 122.820 -0.188 0.000 2.306 362 A HA 0.672 4.974 4.320 -0.030 0.000 0.330 362 A C -0.658 176.873 177.584 -0.088 0.000 1.146 362 A CA -0.478 51.489 52.037 -0.116 0.000 0.827 362 A CB 0.299 19.241 19.000 -0.098 0.000 1.178 362 A HN 0.707 nan 8.150 nan 0.000 0.490 363 F N 2.440 122.345 119.950 -0.075 0.000 2.434 363 F HA 0.349 4.856 4.527 -0.032 0.000 0.358 363 F C -2.009 173.737 175.800 -0.091 0.000 1.136 363 F CA -2.174 55.787 58.000 -0.064 0.000 1.157 363 F CB 0.820 39.797 39.000 -0.038 0.000 1.167 363 F HN 0.240 nan 8.300 nan 0.000 0.539 364 P HA 0.112 nan 4.420 nan 0.000 0.271 364 P C -0.713 176.593 177.300 0.010 0.000 1.220 364 P CA 0.001 63.129 63.100 0.047 0.000 0.768 364 P CB 0.617 32.334 31.700 0.028 0.000 0.848 365 T N 1.937 116.425 114.554 -0.109 0.000 2.779 365 T HA 0.357 4.689 4.350 -0.030 0.000 0.280 365 T C -0.152 174.403 174.700 -0.243 0.000 0.987 365 T CA -0.342 61.626 62.100 -0.220 0.000 0.966 365 T CB 0.627 69.247 68.868 -0.414 0.000 0.933 365 T HN 0.123 nan 8.240 nan 0.000 0.442 366 S N 2.534 118.144 115.700 -0.150 0.000 2.433 366 S HA 0.702 5.154 4.470 -0.030 0.000 0.310 366 S C -0.537 174.020 174.600 -0.072 0.000 1.097 366 S CA -0.492 57.652 58.200 -0.093 0.000 1.103 366 S CB 0.524 63.694 63.200 -0.050 0.000 0.992 366 S HN 0.736 nan 8.310 nan 0.000 0.469 367 S N 3.213 118.897 115.700 -0.027 0.000 2.537 367 S HA 0.789 5.241 4.470 -0.030 0.000 0.270 367 S C -0.627 174.021 174.600 0.079 0.000 1.142 367 S CA 0.287 58.515 58.200 0.047 0.000 0.870 367 S CB 1.207 64.481 63.200 0.124 0.000 1.112 367 S HN 1.833 nan 8.310 nan 0.000 0.466 368 G N 1.312 110.151 108.800 0.065 0.000 3.152 368 G HA2 0.453 4.395 3.960 -0.030 0.000 0.666 368 G HA3 0.453 4.395 3.960 -0.030 0.000 0.666 368 G C 0.872 175.780 174.900 0.013 0.000 1.205 368 G CA 0.360 45.494 45.100 0.057 0.000 1.178 368 G HN 2.215 nan 8.290 nan 0.000 0.510 369 G N -0.097 108.700 108.800 -0.005 0.000 2.198 369 G HA2 -0.140 3.802 3.960 -0.030 0.000 0.260 369 G HA3 -0.140 3.802 3.960 -0.030 0.000 0.260 369 G C 0.510 175.368 174.900 -0.069 0.000 1.025 369 G CA 0.716 45.797 45.100 -0.032 0.000 0.769 369 G HN 1.426 nan 8.290 nan 0.000 0.507 370 L N 0.214 121.379 121.223 -0.097 0.000 2.334 370 L HA 0.783 5.105 4.340 -0.030 0.000 0.277 370 L C 0.754 177.494 176.870 -0.216 0.000 1.075 370 L CA -0.966 53.767 54.840 -0.177 0.000 0.804 370 L CB 1.234 43.219 42.059 -0.124 0.000 1.174 370 L HN 0.604 nan 8.230 nan 0.000 0.438 371 H N 0.074 118.987 119.070 -0.261 0.000 2.942 371 H HA 0.406 4.944 4.556 -0.031 0.000 0.316 371 H C -2.614 172.621 175.328 -0.154 0.000 1.323 371 H CA -1.942 53.906 56.048 -0.332 0.000 1.144 371 H CB 0.482 29.834 29.762 -0.684 0.000 1.866 371 H HN 0.112 nan 8.280 nan 0.000 0.545 372 P HA -0.075 nan 4.420 nan 0.000 0.218 372 P C 1.352 178.677 177.300 0.042 0.000 1.146 372 P CA 2.382 65.510 63.100 0.046 0.000 0.813 372 P CB -0.123 31.663 31.700 0.144 0.000 0.778 373 G N -0.540 108.369 108.800 0.181 0.000 2.880 373 G HA2 -0.117 3.825 3.960 -0.030 0.000 0.209 373 G HA3 -0.117 3.825 3.960 -0.030 0.000 0.209 373 G C 0.884 175.779 174.900 -0.009 0.000 1.157 373 G CA 0.223 45.372 45.100 0.081 0.000 0.779 373 G HN 0.358 nan 8.290 nan 0.000 0.539 374 N N 0.191 118.645 118.700 -0.410 0.000 2.240 374 N HA 0.051 4.773 4.740 -0.030 0.000 0.240 374 N C 1.456 176.845 175.510 -0.202 0.000 1.277 374 N CA -0.176 52.707 53.050 -0.277 0.000 0.873 374 N CB -0.476 37.778 38.487 -0.388 0.000 1.222 374 N HN 0.436 nan 8.380 nan 0.000 0.507 375 I N -3.627 116.839 120.570 -0.173 0.000 3.226 375 I HA 0.097 4.249 4.170 -0.030 0.000 0.277 375 I C 2.055 178.127 176.117 -0.075 0.000 1.243 375 I CA 0.259 61.486 61.300 -0.122 0.000 1.459 375 I CB 0.011 37.934 38.000 -0.127 0.000 1.093 375 I HN -0.033 nan 8.210 nan 0.000 0.453 376 Q N 2.663 122.430 119.800 -0.054 0.000 2.084 376 Q HA -0.117 4.205 4.340 -0.030 0.000 0.202 376 Q C -0.361 175.617 176.000 -0.037 0.000 0.978 376 Q CA 2.298 58.078 55.803 -0.039 0.000 0.844 376 Q CB -1.231 27.494 28.738 -0.022 0.000 0.898 376 Q HN 0.401 nan 8.270 nan 0.000 0.426 377 P HA -0.076 nan 4.420 nan 0.000 0.220 377 P C 1.609 178.892 177.300 -0.028 0.000 1.148 377 P CA 0.918 64.001 63.100 -0.029 0.000 0.803 377 P CB -0.091 31.593 31.700 -0.027 0.000 0.782 378 V N 0.302 120.194 119.914 -0.037 0.000 2.323 378 V HA -0.186 3.916 4.120 -0.030 0.000 0.244 378 V C 2.656 178.736 176.094 -0.023 0.000 1.041 378 V CA 1.464 63.745 62.300 -0.032 0.000 1.025 378 V CB -1.014 30.783 31.823 -0.044 0.000 0.656 378 V HN -0.011 nan 8.190 nan 0.000 0.451 379 I N 0.601 121.154 120.570 -0.028 0.000 2.315 379 I HA -0.194 3.958 4.170 -0.030 0.000 0.248 379 I C 2.935 179.044 176.117 -0.014 0.000 1.117 379 I CA 1.651 62.940 61.300 -0.019 0.000 1.404 379 I CB -0.628 37.355 38.000 -0.029 0.000 1.071 379 I HN 0.479 nan 8.210 nan 0.000 0.419 380 E N 1.130 121.319 120.200 -0.018 0.000 2.106 380 E HA -0.134 4.198 4.350 -0.030 0.000 0.192 380 E C 2.274 178.870 176.600 -0.007 0.000 0.984 380 E CA 1.402 57.794 56.400 -0.014 0.000 0.806 380 E CB -0.701 28.988 29.700 -0.018 0.000 0.750 380 E HN 0.613 nan 8.360 nan 0.000 0.458 381 A N -0.094 122.723 122.820 -0.006 0.000 1.898 381 A HA 0.239 4.540 4.320 -0.030 0.000 0.214 381 A C 2.330 179.918 177.584 0.006 0.000 1.183 381 A CA 1.374 53.412 52.037 0.001 0.000 0.622 381 A CB -0.016 18.984 19.000 0.000 0.000 0.824 381 A HN 0.427 nan 8.150 nan 0.000 0.444 382 L N -1.808 119.418 121.223 0.005 0.000 2.590 382 L HA 0.369 4.691 4.340 -0.030 0.000 0.227 382 L C 1.299 178.179 176.870 0.017 0.000 1.099 382 L CA 0.278 55.125 54.840 0.012 0.000 0.872 382 L CB -0.515 41.550 42.059 0.011 0.000 1.088 382 L HN 0.610 nan 8.230 nan 0.000 0.479 383 G N 1.015 109.822 108.800 0.012 0.000 2.660 383 G HA2 -0.299 3.643 3.960 -0.030 0.000 0.215 383 G HA3 -0.299 3.643 3.960 -0.030 0.000 0.215 383 G C 0.526 175.442 174.900 0.027 0.000 1.345 383 G CA 0.020 45.129 45.100 0.015 0.000 0.877 383 G HN 0.181 nan 8.290 nan 0.000 0.549 384 T N -3.037 111.539 114.554 0.036 0.000 3.057 384 T HA 0.221 4.553 4.350 -0.030 0.000 0.254 384 T C 0.878 175.646 174.700 0.113 0.000 1.094 384 T CA 1.289 63.420 62.100 0.053 0.000 1.088 384 T CB 0.243 69.135 68.868 0.040 0.000 0.934 384 T HN 0.421 nan 8.240 nan 0.000 0.497 385 D N 2.761 123.236 120.400 0.124 0.000 2.671 385 D HA 0.301 4.923 4.640 -0.030 0.000 0.228 385 D C 0.112 176.630 176.300 0.363 0.000 1.102 385 D CA -0.042 54.096 54.000 0.229 0.000 1.044 385 D CB -0.555 40.281 40.800 0.059 0.000 1.113 385 D HN 0.714 nan 8.370 nan 0.000 0.480 386 I N -3.172 117.598 120.570 0.334 0.000 3.095 386 I HA 0.526 4.678 4.170 -0.030 0.000 0.310 386 I C -0.748 175.298 176.117 -0.118 0.000 1.196 386 I CA -1.250 60.159 61.300 0.181 0.000 0.985 386 I CB 2.055 40.096 38.000 0.068 0.000 1.250 386 I HN -0.386 nan 8.210 nan 0.000 0.446 387 V N 4.152 123.919 119.914 -0.244 0.000 2.370 387 V HA 0.425 4.527 4.120 -0.030 0.000 0.279 387 V C 0.047 176.109 176.094 -0.052 0.000 1.029 387 V CA -0.406 61.745 62.300 -0.249 0.000 0.870 387 V CB 1.282 32.921 31.823 -0.307 0.000 0.984 387 V HN 0.459 nan 8.190 nan 0.000 0.451 388 L N 4.808 126.057 121.223 0.044 0.000 2.289 388 L HA 0.554 4.876 4.340 -0.030 0.000 0.285 388 L C -0.006 176.964 176.870 0.167 0.000 1.049 388 L CA -0.194 54.693 54.840 0.078 0.000 0.804 388 L CB 1.426 43.527 42.059 0.070 0.000 1.195 388 L HN 0.533 nan 8.230 nan 0.000 0.428 389 Q N 4.068 123.940 119.800 0.121 0.000 2.331 389 Q HA 0.501 4.823 4.340 -0.030 0.000 0.267 389 Q C -1.768 174.293 176.000 0.101 0.000 1.006 389 Q CA -0.765 55.120 55.803 0.136 0.000 0.818 389 Q CB 1.999 30.844 28.738 0.178 0.000 1.276 389 Q HN 0.435 nan 8.270 nan 0.000 0.450 390 L N 3.569 124.863 121.223 0.117 0.000 2.415 390 L HA 0.486 4.807 4.340 -0.030 0.000 0.268 390 L C 0.797 177.700 176.870 0.055 0.000 0.984 390 L CA -0.177 54.712 54.840 0.081 0.000 0.853 390 L CB 1.896 44.008 42.059 0.088 0.000 1.215 390 L HN 0.791 nan 8.230 nan 0.000 0.419 391 G N 1.554 110.370 108.800 0.026 0.000 2.695 391 G HA2 0.112 4.054 3.960 -0.030 0.000 0.219 391 G HA3 0.112 4.054 3.960 -0.030 0.000 0.219 391 G C 1.266 176.176 174.900 0.016 0.000 1.295 391 G CA 0.627 45.740 45.100 0.021 0.000 0.882 391 G HN 0.702 nan 8.290 nan 0.000 0.570 392 G N 0.694 109.496 108.800 0.003 0.000 2.442 392 G HA2 0.051 3.993 3.960 -0.030 0.000 0.219 392 G HA3 0.051 3.993 3.960 -0.030 0.000 0.219 392 G C 1.675 176.531 174.900 -0.073 0.000 1.141 392 G CA 1.383 46.485 45.100 0.004 0.000 0.763 392 G HN 0.709 nan 8.290 nan 0.000 0.554 393 G N -0.820 107.855 108.800 -0.209 0.000 2.708 393 G HA2 0.129 4.071 3.960 -0.030 0.000 0.210 393 G HA3 0.129 4.071 3.960 -0.030 0.000 0.210 393 G C 1.431 176.264 174.900 -0.112 0.000 1.141 393 G CA 1.553 46.387 45.100 -0.442 0.000 0.788 393 G HN 0.418 nan 8.290 nan 0.000 0.531 394 T N -0.006 114.582 114.554 0.057 0.000 3.138 394 T HA 0.105 4.437 4.350 -0.030 0.000 0.245 394 T C 1.928 176.744 174.700 0.194 0.000 0.982 394 T CA -0.135 62.059 62.100 0.157 0.000 1.134 394 T CB 0.005 68.954 68.868 0.136 0.000 1.032 394 T HN 0.050 nan 8.240 nan 0.000 0.442 395 L N 1.569 122.872 121.223 0.134 0.000 2.552 395 L HA 0.271 4.593 4.340 -0.030 0.000 0.227 395 L C 2.215 179.193 176.870 0.181 0.000 1.146 395 L CA 0.827 55.736 54.840 0.115 0.000 0.858 395 L CB -0.263 41.826 42.059 0.050 0.000 0.969 395 L HN 0.365 nan 8.230 nan 0.000 0.451 396 G N -3.112 105.878 108.800 0.316 0.000 3.088 396 G HA2 -0.090 3.852 3.960 -0.030 0.000 0.217 396 G HA3 -0.090 3.852 3.960 -0.030 0.000 0.217 396 G C 0.576 175.663 174.900 0.311 0.000 1.159 396 G CA -0.308 45.025 45.100 0.388 0.000 0.760 396 G HN 0.283 nan 8.290 nan 0.000 0.550 397 H N 1.670 120.906 119.070 0.278 0.000 3.034 397 H HA 0.032 4.569 4.556 -0.031 0.000 0.324 397 H C -1.364 173.915 175.328 -0.081 0.000 1.015 397 H CA -0.949 55.127 56.048 0.046 0.000 1.429 397 H CB 1.705 31.534 29.762 0.112 0.000 1.429 397 H HN -0.027 nan 8.280 nan 0.000 0.585 398 P HA -0.127 nan 4.420 nan 0.000 0.218 398 P C 0.281 177.598 177.300 0.029 0.000 1.146 398 P CA 1.365 64.350 63.100 -0.193 0.000 0.813 398 P CB 0.346 31.846 31.700 -0.333 0.000 0.778 399 D N -1.408 119.169 120.400 0.295 0.000 2.402 399 D HA 0.310 4.932 4.640 -0.030 0.000 0.216 399 D C 1.075 177.432 176.300 0.095 0.000 1.128 399 D CA 0.433 54.537 54.000 0.172 0.000 0.833 399 D CB 0.373 41.272 40.800 0.165 0.000 0.971 399 D HN 0.092 nan 8.370 nan 0.000 0.503 400 G N 1.619 110.490 108.800 0.118 0.000 2.663 400 G HA2 -0.187 3.755 3.960 -0.030 0.000 0.686 400 G HA3 -0.187 3.755 3.960 -0.030 0.000 0.686 400 G C -2.288 172.624 174.900 0.020 0.000 1.288 400 G CA -0.940 44.189 45.100 0.048 0.000 0.836 400 G HN -0.150 nan 8.290 nan 0.000 0.584 401 P HA -0.062 nan 4.420 nan 0.000 0.215 401 P C 2.355 179.622 177.300 -0.056 0.000 1.157 401 P CA 3.100 66.194 63.100 -0.010 0.000 0.874 401 P CB -0.048 31.631 31.700 -0.036 0.000 0.790 402 A N -0.058 122.716 122.820 -0.077 0.000 1.908 402 A HA -0.178 4.124 4.320 -0.030 0.000 0.218 402 A C 2.347 179.850 177.584 -0.136 0.000 1.181 402 A CA 2.416 54.394 52.037 -0.098 0.000 0.627 402 A CB -1.667 17.279 19.000 -0.090 0.000 0.818 402 A HN 0.211 nan 8.150 nan 0.000 0.445 403 A N -0.654 122.048 122.820 -0.197 0.000 1.930 403 A HA 0.182 4.484 4.320 -0.030 0.000 0.217 403 A C 2.401 179.634 177.584 -0.585 0.000 1.175 403 A CA 1.782 53.593 52.037 -0.376 0.000 0.627 403 A CB -1.333 17.405 19.000 -0.435 0.000 0.815 403 A HN 0.735 nan 8.150 nan 0.000 0.443 404 G N -0.249 108.301 108.800 -0.418 0.000 2.446 404 G HA2 -0.044 3.898 3.960 -0.030 0.000 0.217 404 G HA3 -0.044 3.898 3.960 -0.030 0.000 0.217 404 G C 1.755 176.642 174.900 -0.021 0.000 1.168 404 G CA 1.527 46.563 45.100 -0.106 0.000 0.771 404 G HN 0.782 nan 8.290 nan 0.000 0.551 405 A N 0.787 123.600 122.820 -0.012 0.000 1.902 405 A HA -0.010 4.292 4.320 -0.030 0.000 0.217 405 A C 2.453 180.034 177.584 -0.004 0.000 1.181 405 A CA 1.596 53.678 52.037 0.074 0.000 0.623 405 A CB -0.379 18.656 19.000 0.057 0.000 0.818 405 A HN 0.363 nan 8.150 nan 0.000 0.443 406 R N -0.491 119.974 120.500 -0.058 0.000 2.096 406 R HA -0.086 4.236 4.340 -0.030 0.000 0.235 406 R C 2.450 178.722 176.300 -0.045 0.000 1.127 406 R CA 1.161 57.230 56.100 -0.051 0.000 0.968 406 R CB -0.487 29.777 30.300 -0.060 0.000 0.861 406 R HN 0.520 nan 8.270 nan 0.000 0.440 407 A N 0.883 123.672 122.820 -0.051 0.000 1.902 407 A HA -0.106 4.196 4.320 -0.030 0.000 0.217 407 A C 2.398 179.962 177.584 -0.034 0.000 1.181 407 A CA 1.344 53.397 52.037 0.027 0.000 0.623 407 A CB -0.518 18.584 19.000 0.170 0.000 0.818 407 A HN 0.100 nan 8.150 nan 0.000 0.443 408 V N 0.308 120.139 119.914 -0.139 0.000 2.295 408 V HA -0.256 3.846 4.120 -0.030 0.000 0.246 408 V C 2.733 178.624 176.094 -0.337 0.000 1.049 408 V CA 2.094 64.185 62.300 -0.348 0.000 1.024 408 V CB -0.835 30.483 31.823 -0.842 0.000 0.648 408 V HN 0.452 nan 8.190 nan 0.000 0.447 409 R N -0.015 120.322 120.500 -0.271 0.000 2.096 409 R HA -0.158 4.163 4.340 -0.030 0.000 0.235 409 R C 2.304 178.538 176.300 -0.110 0.000 1.127 409 R CA 1.491 57.495 56.100 -0.160 0.000 0.968 409 R CB -0.656 29.606 30.300 -0.063 0.000 0.861 409 R HN 0.643 nan 8.270 nan 0.000 0.440 410 Q N -0.106 119.653 119.800 -0.068 0.000 2.084 410 Q HA -0.086 4.236 4.340 -0.030 0.000 0.202 410 Q C 2.165 178.091 176.000 -0.123 0.000 0.978 410 Q CA 1.768 57.552 55.803 -0.032 0.000 0.844 410 Q CB -0.221 28.534 28.738 0.028 0.000 0.898 410 Q HN 0.356 nan 8.270 nan 0.000 0.426 411 A N 0.906 123.663 122.820 -0.105 0.000 1.883 411 A HA -0.204 4.098 4.320 -0.030 0.000 0.217 411 A C 2.045 179.517 177.584 -0.186 0.000 1.186 411 A CA 1.334 53.297 52.037 -0.124 0.000 0.624 411 A CB -0.705 18.243 19.000 -0.087 0.000 0.822 411 A HN 0.326 nan 8.150 nan 0.000 0.444 412 I N -0.255 120.207 120.570 -0.181 0.000 2.179 412 I HA -0.247 3.904 4.170 -0.030 0.000 0.242 412 I C 2.005 178.013 176.117 -0.181 0.000 1.088 412 I CA 1.495 62.699 61.300 -0.160 0.000 1.357 412 I CB -0.547 37.372 38.000 -0.136 0.000 1.051 412 I HN 0.261 nan 8.210 nan 0.000 0.409 413 D N 1.194 121.469 120.400 -0.209 0.000 2.106 413 D HA -0.209 4.413 4.640 -0.030 0.000 0.191 413 D C 2.253 178.300 176.300 -0.422 0.000 0.997 413 D CA 1.817 55.668 54.000 -0.249 0.000 0.834 413 D CB -0.268 40.414 40.800 -0.197 0.000 0.956 413 D HN 0.369 nan 8.370 nan 0.000 0.448 414 A N 0.685 123.076 122.820 -0.715 0.000 1.883 414 A HA -0.178 4.124 4.320 -0.030 0.000 0.217 414 A C 2.451 179.821 177.584 -0.356 0.000 1.186 414 A CA 1.248 52.797 52.037 -0.813 0.000 0.624 414 A CB -0.825 17.669 19.000 -0.843 0.000 0.822 414 A HN 0.232 nan 8.150 nan 0.000 0.444 415 I N -0.645 119.777 120.570 -0.246 0.000 2.226 415 I HA -0.276 3.876 4.170 -0.030 0.000 0.245 415 I C 2.518 178.566 176.117 -0.117 0.000 1.100 415 I CA 1.164 62.379 61.300 -0.143 0.000 1.374 415 I CB -0.315 37.620 38.000 -0.108 0.000 1.057 415 I HN 0.262 nan 8.210 nan 0.000 0.413 416 M N -0.169 119.357 119.600 -0.124 0.000 2.279 416 M HA -0.213 4.249 4.480 -0.030 0.000 0.264 416 M C 1.917 178.170 176.300 -0.077 0.000 1.062 416 M CA 1.753 57.002 55.300 -0.084 0.000 1.099 416 M CB -0.929 31.625 32.600 -0.076 0.000 1.394 416 M HN 0.387 nan 8.290 nan 0.000 0.426 417 Q N -0.928 118.806 119.800 -0.110 0.000 2.356 417 Q HA 0.252 4.574 4.340 -0.030 0.000 0.205 417 Q C 0.840 176.804 176.000 -0.060 0.000 0.901 417 Q CA 0.346 56.103 55.803 -0.077 0.000 0.938 417 Q CB 0.550 29.236 28.738 -0.087 0.000 1.081 417 Q HN 0.672 nan 8.270 nan 0.000 0.517 418 G N 1.998 110.753 108.800 -0.074 0.000 2.225 418 G HA2 -0.249 3.693 3.960 -0.030 0.000 0.264 418 G HA3 -0.249 3.693 3.960 -0.030 0.000 0.264 418 G C -0.139 174.737 174.900 -0.040 0.000 1.060 418 G CA -0.088 44.982 45.100 -0.050 0.000 0.833 418 G HN 0.306 nan 8.290 nan 0.000 0.498 419 I N 0.745 121.273 120.570 -0.070 0.000 2.355 419 I HA 0.264 4.416 4.170 -0.030 0.000 0.288 419 I C -1.973 174.134 176.117 -0.017 0.000 0.999 419 I CA -2.483 58.803 61.300 -0.023 0.000 1.163 419 I CB 1.776 39.781 38.000 0.007 0.000 1.316 419 I HN -0.142 nan 8.210 nan 0.000 0.454 420 P HA -0.037 nan 4.420 nan 0.000 0.263 420 P C 0.606 177.959 177.300 0.089 0.000 1.175 420 P CA -0.159 62.963 63.100 0.037 0.000 0.761 420 P CB 0.585 32.309 31.700 0.039 0.000 0.794 421 L N 2.671 123.958 121.223 0.108 0.000 2.046 421 L HA -0.171 4.151 4.340 -0.030 0.000 0.208 421 L C 1.825 178.814 176.870 0.198 0.000 1.077 421 L CA 1.915 56.853 54.840 0.164 0.000 0.747 421 L CB -1.122 41.055 42.059 0.197 0.000 0.896 421 L HN 0.392 nan 8.230 nan 0.000 0.432 422 D N -0.687 119.830 120.400 0.194 0.000 2.149 422 D HA -0.234 4.388 4.640 -0.030 0.000 0.198 422 D C 2.096 178.476 176.300 0.133 0.000 0.990 422 D CA 1.233 55.331 54.000 0.165 0.000 0.839 422 D CB 0.111 41.003 40.800 0.153 0.000 0.948 422 D HN 0.514 nan 8.370 nan 0.000 0.460 423 E N -0.575 119.707 120.200 0.136 0.000 2.028 423 E HA -0.184 4.148 4.350 -0.030 0.000 0.190 423 E C 2.048 178.754 176.600 0.176 0.000 0.984 423 E CA 0.352 56.829 56.400 0.128 0.000 0.800 423 E CB -0.159 29.610 29.700 0.115 0.000 0.758 423 E HN 0.192 nan 8.360 nan 0.000 0.448 424 Y N 0.733 121.081 120.300 0.079 0.000 2.315 424 Y HA -0.176 4.356 4.550 -0.030 0.000 0.288 424 Y C 1.971 178.002 175.900 0.217 0.000 1.154 424 Y CA 1.408 59.580 58.100 0.118 0.000 1.229 424 Y CB -0.304 38.162 38.460 0.010 0.000 0.980 424 Y HN 0.178 nan 8.280 nan 0.000 0.540 425 A N -0.304 122.645 122.820 0.215 0.000 2.121 425 A HA -0.149 4.153 4.320 -0.030 0.000 0.218 425 A C 2.125 179.752 177.584 0.073 0.000 1.154 425 A CA 1.311 53.438 52.037 0.151 0.000 0.679 425 A CB -0.456 18.619 19.000 0.124 0.000 0.795 425 A HN 0.485 nan 8.150 nan 0.000 0.458 426 K N -0.357 120.071 120.400 0.047 0.000 2.280 426 K HA -0.078 4.223 4.320 -0.030 0.000 0.202 426 K C 1.095 177.651 176.600 -0.074 0.000 1.047 426 K CA 1.553 57.837 56.287 -0.005 0.000 0.942 426 K CB -0.108 32.394 32.500 0.004 0.000 0.739 426 K HN 0.670 nan 8.250 nan 0.000 0.457 427 T N -2.819 111.647 114.554 -0.147 0.000 3.200 427 T HA 0.161 4.493 4.350 -0.030 0.000 0.284 427 T C -0.413 173.874 174.700 -0.688 0.000 1.009 427 T CA -0.611 61.267 62.100 -0.370 0.000 0.907 427 T CB -0.060 68.543 68.868 -0.442 0.000 1.120 427 T HN 0.043 nan 8.240 nan 0.000 0.534 428 H N 1.392 120.364 119.070 -0.164 0.000 3.177 428 H HA 0.354 4.892 4.556 -0.030 0.000 0.314 428 H C 1.070 176.377 175.328 -0.035 0.000 1.059 428 H CA -1.014 54.964 56.048 -0.115 0.000 1.515 428 H CB 1.577 31.253 29.762 -0.144 0.000 1.672 428 H HN 0.127 nan 8.280 nan 0.000 0.514 429 K N 1.468 121.892 120.400 0.040 0.000 2.057 429 K HA -0.155 4.147 4.320 -0.030 0.000 0.207 429 K C 0.681 177.341 176.600 0.101 0.000 1.049 429 K CA 1.615 57.928 56.287 0.043 0.000 0.931 429 K CB 0.216 32.723 32.500 0.011 0.000 0.714 429 K HN 0.343 nan 8.250 nan 0.000 0.440 430 E N 1.258 121.527 120.200 0.115 0.000 2.051 430 E HA -0.172 4.160 4.350 -0.030 0.000 0.192 430 E C 1.925 178.704 176.600 0.298 0.000 0.991 430 E CA 1.197 57.702 56.400 0.175 0.000 0.799 430 E CB -0.263 29.441 29.700 0.007 0.000 0.748 430 E HN 0.223 nan 8.360 nan 0.000 0.449 431 L N 0.649 121.988 121.223 0.194 0.000 2.017 431 L HA -0.103 4.218 4.340 -0.030 0.000 0.208 431 L C 2.085 179.031 176.870 0.128 0.000 1.073 431 L CA 2.154 57.098 54.840 0.173 0.000 0.745 431 L CB -0.948 41.212 42.059 0.167 0.000 0.894 431 L HN 0.120 nan 8.230 nan 0.000 0.432 432 A N -0.470 122.412 122.820 0.104 0.000 1.908 432 A HA -0.210 4.092 4.320 -0.030 0.000 0.218 432 A C 2.348 179.925 177.584 -0.013 0.000 1.181 432 A CA 1.658 53.723 52.037 0.046 0.000 0.627 432 A CB -0.544 18.477 19.000 0.035 0.000 0.818 432 A HN 0.464 nan 8.150 nan 0.000 0.445 433 R N -0.526 119.966 120.500 -0.013 0.000 2.115 433 R HA -0.040 4.282 4.340 -0.030 0.000 0.230 433 R C 2.419 178.506 176.300 -0.354 0.000 1.111 433 R CA 1.269 57.271 56.100 -0.162 0.000 0.976 433 R CB -0.930 29.301 30.300 -0.115 0.000 0.870 433 R HN 0.547 nan 8.270 nan 0.000 0.445 434 A N 1.358 124.047 122.820 -0.218 0.000 1.877 434 A HA -0.097 4.205 4.320 -0.030 0.000 0.216 434 A C 2.338 179.869 177.584 -0.089 0.000 1.186 434 A CA 1.053 52.997 52.037 -0.154 0.000 0.620 434 A CB -0.552 18.595 19.000 0.245 0.000 0.822 434 A HN 0.177 nan 8.150 nan 0.000 0.443 435 L N -0.784 120.413 121.223 -0.044 0.000 2.141 435 L HA -0.172 4.150 4.340 -0.030 0.000 0.209 435 L C 2.605 179.398 176.870 -0.129 0.000 1.094 435 L CA 1.606 56.398 54.840 -0.080 0.000 0.763 435 L CB -0.522 41.493 42.059 -0.072 0.000 0.908 435 L HN 0.605 nan 8.230 nan 0.000 0.437 436 E N 0.929 121.033 120.200 -0.160 0.000 2.110 436 E HA -0.292 4.040 4.350 -0.030 0.000 0.193 436 E C 2.201 178.646 176.600 -0.259 0.000 0.988 436 E CA 1.476 57.770 56.400 -0.176 0.000 0.804 436 E CB 0.149 29.746 29.700 -0.172 0.000 0.745 436 E HN 0.366 nan 8.360 nan 0.000 0.458 437 K N -0.838 119.298 120.400 -0.439 0.000 2.098 437 K HA -0.074 4.228 4.320 -0.030 0.000 0.203 437 K C 1.415 177.670 176.600 -0.575 0.000 1.051 437 K CA 1.108 57.000 56.287 -0.658 0.000 0.957 437 K CB 0.103 31.890 32.500 -1.188 0.000 0.738 437 K HN 0.216 nan 8.250 nan 0.000 0.447 438 W N 0.630 121.767 121.300 -0.271 0.000 2.975 438 W HA 0.305 4.948 4.660 -0.028 0.000 0.316 438 W C 1.102 177.462 176.519 -0.264 0.000 1.131 438 W CA 0.426 57.538 57.345 -0.390 0.000 1.624 438 W CB -0.344 28.583 29.460 -0.888 0.000 1.038 438 W HN 0.422 nan 8.180 nan 0.000 0.571 439 G N 1.961 110.746 108.800 -0.025 0.000 2.651 439 G HA2 -0.330 3.612 3.960 -0.030 0.000 0.315 439 G HA3 -0.330 3.612 3.960 -0.030 0.000 0.315 439 G C 0.318 175.138 174.900 -0.133 0.000 1.258 439 G CA 1.112 46.168 45.100 -0.073 0.000 1.002 439 G HN 0.474 nan 8.290 nan 0.000 0.551 440 H N 0.319 119.513 119.070 0.207 0.000 2.492 440 H HA 0.371 4.908 4.556 -0.031 0.000 0.264 440 H C 0.917 176.365 175.328 0.201 0.000 1.150 440 H CA 0.354 56.533 56.048 0.220 0.000 0.962 440 H CB -0.135 29.692 29.762 0.109 0.000 1.766 440 H HN 0.659 nan 8.280 nan 0.000 0.589 441 V N -0.041 120.065 119.914 0.319 0.000 2.811 441 V HA 0.243 4.345 4.120 -0.030 0.000 0.302 441 V C 0.630 176.867 176.094 0.237 0.000 1.063 441 V CA -0.281 62.158 62.300 0.231 0.000 1.088 441 V CB 1.372 33.298 31.823 0.171 0.000 0.982 441 V HN 0.120 nan 8.190 nan 0.000 0.485 442 T N 6.763 121.398 114.554 0.135 0.000 2.811 442 T HA 0.391 4.723 4.350 -0.030 0.000 0.309 442 T C -2.146 172.602 174.700 0.079 0.000 1.005 442 T CA -0.508 61.644 62.100 0.087 0.000 0.955 442 T CB 0.448 69.348 68.868 0.052 0.000 0.970 442 T HN 0.849 nan 8.240 nan 0.000 0.496 443 P HA 0.329 nan 4.420 nan 0.000 0.268 443 P C -0.615 176.709 177.300 0.041 0.000 1.205 443 P CA -0.210 62.925 63.100 0.058 0.000 0.771 443 P CB 0.873 32.598 31.700 0.041 0.000 0.858 444 V N 0.000 119.938 119.914 0.039 0.000 2.409 444 V HA 0.000 4.102 4.120 -0.030 0.000 0.244 444 V CA 0.000 62.319 62.300 0.032 0.000 1.235 444 V CB 0.000 31.842 31.823 0.031 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556