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 2gh9_1_A DATA FIRST_RESID 2 DATA SEQUENCE KITVWTHFGG PELEWLKEQA RTFERTSGTK VEVVEVPFAE IKQKFILGAP DATA SEQUENCE QGQAADLVVT VPHDWVGEMA QAGVLEPVGK YVTQAYLADL QGVAVEAFTF DATA SEQUENCE GGRLMGLPAF AESVALIYNK KYVKEPPRTW EEFLALAQKL TTGATFGFLY DATA SEQUENCE NIGDPYFNFG FFKAFGAENV FAKDAKGNLD PTKLLIGGEV GEKALQFIKD DATA SEQUENCE LRFKYNLVPE GVDYGVADGA FKDGALAMIL NGPWALGDYK KAKVDFGIAP DATA SEQUENCE FPVPPGAKNP WGPFLGVQGV VVNAYSKNKT QAVNFAKTLV TGRNLVAFNQ DATA SEQUENCE AGGRIPVSKS AVKQLEKDPV VAGFSKVFPL GAPMPNIPEM GKVWGPWGNA DATA SEQUENCE ISLAIQRPDS NVKKIVEDMV AEIKKAIG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.577 176.600 -0.038 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 3 I N 0.199 120.734 120.570 -0.059 0.000 2.648 3 I HA 0.647 4.832 4.170 0.024 0.000 0.304 3 I C -0.118 175.947 176.117 -0.087 0.000 1.009 3 I CA -0.671 60.585 61.300 -0.074 0.000 1.114 3 I CB 2.044 39.994 38.000 -0.083 0.000 1.293 3 I HN 0.613 nan 8.210 nan 0.000 0.449 4 T N 1.634 116.140 114.554 -0.080 0.000 2.856 4 T HA 0.734 5.099 4.350 0.024 0.000 0.283 4 T C -0.586 174.076 174.700 -0.065 0.000 1.008 4 T CA -0.694 61.370 62.100 -0.061 0.000 0.997 4 T CB 1.741 70.581 68.868 -0.048 0.000 0.992 4 T HN 0.482 nan 8.240 nan 0.000 0.454 5 V N 3.228 123.151 119.914 0.015 0.000 2.409 5 V HA 0.403 4.537 4.120 0.024 0.000 0.291 5 V C -0.766 175.458 176.094 0.216 0.000 1.020 5 V CA -1.043 61.301 62.300 0.072 0.000 0.848 5 V CB 1.210 33.107 31.823 0.124 0.000 0.990 5 V HN 0.844 nan 8.190 nan 0.000 0.430 6 W N 2.641 123.961 121.300 0.034 0.000 2.316 6 W HA 0.661 5.335 4.660 0.023 0.000 0.311 6 W C 0.526 177.007 176.519 -0.065 0.000 1.217 6 W CA -0.466 56.889 57.345 0.017 0.000 1.199 6 W CB 1.340 30.841 29.460 0.068 0.000 1.202 6 W HN 0.533 nan 8.180 nan 0.000 0.528 7 T N 2.002 116.623 114.554 0.113 0.000 2.916 7 T HA 0.274 4.638 4.350 0.024 0.000 0.305 7 T C 0.190 174.848 174.700 -0.070 0.000 1.119 7 T CA -0.462 61.537 62.100 -0.168 0.000 1.008 7 T CB 0.807 69.482 68.868 -0.320 0.000 1.129 7 T HN 0.503 nan 8.240 nan 0.000 0.480 8 H N 2.041 121.061 119.070 -0.083 0.000 2.549 8 H HA 0.475 5.045 4.556 0.025 0.000 0.279 8 H C -0.115 175.361 175.328 0.248 0.000 1.018 8 H CA -0.482 55.622 56.048 0.093 0.000 1.175 8 H CB -0.264 29.614 29.762 0.193 0.000 1.485 8 H HN 0.196 nan 8.280 nan 0.000 0.543 9 F N 1.857 121.777 119.950 -0.050 0.000 2.459 9 F HA 0.533 5.074 4.527 0.024 0.000 0.346 9 F C 1.201 177.049 175.800 0.080 0.000 1.128 9 F CA -0.378 57.638 58.000 0.026 0.000 1.268 9 F CB 0.919 39.971 39.000 0.086 0.000 1.161 9 F HN 0.371 nan 8.300 nan 0.000 0.583 10 G N -0.555 108.403 108.800 0.263 0.000 2.818 10 G HA2 0.588 4.563 3.960 0.024 0.000 0.286 10 G HA3 0.588 4.563 3.960 0.024 0.000 0.286 10 G C -0.019 174.949 174.900 0.113 0.000 1.364 10 G CA -0.156 45.047 45.100 0.170 0.000 0.938 10 G HN 1.051 nan 8.290 nan 0.000 0.490 11 G N 0.110 108.966 108.800 0.093 0.000 2.582 11 G HA2 -0.192 3.782 3.960 0.024 0.000 0.288 11 G HA3 -0.192 3.782 3.960 0.024 0.000 0.288 11 G C -0.950 173.982 174.900 0.054 0.000 1.247 11 G CA 0.588 45.724 45.100 0.059 0.000 0.972 11 G HN 0.702 nan 8.290 nan 0.000 0.557 12 P HA -0.012 nan 4.420 nan 0.000 0.216 12 P C 1.666 178.960 177.300 -0.011 0.000 1.150 12 P CA 1.984 65.081 63.100 -0.006 0.000 0.843 12 P CB -0.101 31.557 31.700 -0.070 0.000 0.787 13 E N -0.965 119.155 120.200 -0.134 0.000 2.077 13 E HA -0.173 4.191 4.350 0.024 0.000 0.193 13 E C 1.898 178.689 176.600 0.320 0.000 0.989 13 E CA 0.779 57.076 56.400 -0.173 0.000 0.800 13 E CB -0.698 28.653 29.700 -0.581 0.000 0.746 13 E HN 0.119 nan 8.360 nan 0.000 0.452 14 L N 1.551 122.956 121.223 0.303 0.000 2.046 14 L HA -0.187 4.168 4.340 0.024 0.000 0.208 14 L C 2.130 179.194 176.870 0.323 0.000 1.077 14 L CA 1.827 56.895 54.840 0.381 0.000 0.747 14 L CB -0.257 41.960 42.059 0.264 0.000 0.896 14 L HN -0.042 nan 8.230 nan 0.000 0.432 15 E N -1.181 119.168 120.200 0.248 0.000 2.077 15 E HA -0.290 4.074 4.350 0.024 0.000 0.193 15 E C 1.850 178.613 176.600 0.271 0.000 0.989 15 E CA 1.686 58.211 56.400 0.209 0.000 0.800 15 E CB -0.574 29.216 29.700 0.151 0.000 0.746 15 E HN 0.609 nan 8.360 nan 0.000 0.452 16 W N 0.227 121.613 121.300 0.143 0.000 2.335 16 W HA -0.250 4.421 4.660 0.018 0.000 0.311 16 W C 1.855 178.508 176.519 0.222 0.000 1.213 16 W CA 1.629 59.085 57.345 0.186 0.000 1.274 16 W CB -0.510 29.098 29.460 0.247 0.000 1.148 16 W HN 0.250 nan 8.180 nan 0.000 0.498 17 L N 1.841 123.360 121.223 0.495 0.000 2.046 17 L HA -0.159 4.196 4.340 0.024 0.000 0.208 17 L C 2.313 179.230 176.870 0.079 0.000 1.077 17 L CA 2.102 57.064 54.840 0.203 0.000 0.747 17 L CB -1.097 41.270 42.059 0.514 0.000 0.896 17 L HN -0.016 nan 8.230 nan 0.000 0.432 18 K N -0.597 119.884 120.400 0.134 0.000 2.057 18 K HA -0.225 4.110 4.320 0.024 0.000 0.207 18 K C 2.041 178.663 176.600 0.036 0.000 1.049 18 K CA 1.605 57.944 56.287 0.086 0.000 0.931 18 K CB -0.163 32.398 32.500 0.100 0.000 0.714 18 K HN 0.508 nan 8.250 nan 0.000 0.440 19 E N 0.827 121.035 120.200 0.013 0.000 2.051 19 E HA -0.223 4.141 4.350 0.024 0.000 0.192 19 E C 1.933 178.499 176.600 -0.057 0.000 0.991 19 E CA 1.118 57.508 56.400 -0.017 0.000 0.799 19 E CB 0.218 29.911 29.700 -0.012 0.000 0.748 19 E HN 0.164 nan 8.360 nan 0.000 0.449 20 Q N 0.105 119.796 119.800 -0.181 0.000 2.170 20 Q HA -0.110 4.244 4.340 0.024 0.000 0.203 20 Q C 1.971 178.065 176.000 0.157 0.000 0.976 20 Q CA 1.414 57.139 55.803 -0.130 0.000 0.858 20 Q CB -0.567 27.888 28.738 -0.473 0.000 0.907 20 Q HN 0.387 nan 8.270 nan 0.000 0.433 21 A N 1.021 123.909 122.820 0.114 0.000 1.898 21 A HA -0.150 4.184 4.320 0.024 0.000 0.216 21 A C 2.192 179.767 177.584 -0.014 0.000 1.181 21 A CA 1.100 53.122 52.037 -0.025 0.000 0.620 21 A CB -0.320 18.638 19.000 -0.071 0.000 0.819 21 A HN 0.230 nan 8.150 nan 0.000 0.442 22 R N -0.848 119.659 120.500 0.011 0.000 2.070 22 R HA -0.096 4.258 4.340 0.024 0.000 0.233 22 R C 2.311 178.627 176.300 0.026 0.000 1.137 22 R CA 1.899 58.004 56.100 0.009 0.000 0.945 22 R CB -0.940 29.366 30.300 0.011 0.000 0.845 22 R HN 0.514 nan 8.270 nan 0.000 0.430 23 T N 1.050 115.633 114.554 0.048 0.000 2.699 23 T HA -0.200 4.164 4.350 0.024 0.000 0.268 23 T C 1.414 176.172 174.700 0.098 0.000 1.036 23 T CA 1.447 63.583 62.100 0.060 0.000 1.147 23 T CB -0.347 68.558 68.868 0.062 0.000 0.862 23 T HN 0.173 nan 8.240 nan 0.000 0.446 24 F N 1.622 121.573 119.950 0.001 0.000 2.234 24 F HA 0.011 4.551 4.527 0.022 0.000 0.299 24 F C 2.353 178.112 175.800 -0.068 0.000 1.087 24 F CA 1.082 59.080 58.000 -0.004 0.000 1.340 24 F CB -0.160 38.845 39.000 0.007 0.000 1.031 24 F HN 0.161 nan 8.300 nan 0.000 0.500 25 E N -0.302 119.879 120.200 -0.031 0.000 2.268 25 E HA -0.179 4.185 4.350 0.024 0.000 0.195 25 E C 2.194 178.712 176.600 -0.137 0.000 0.995 25 E CA 0.751 57.085 56.400 -0.110 0.000 0.836 25 E CB 0.076 29.743 29.700 -0.056 0.000 0.763 25 E HN 0.425 nan 8.360 nan 0.000 0.491 26 R N -0.614 119.823 120.500 -0.106 0.000 2.128 26 R HA 0.011 4.366 4.340 0.024 0.000 0.211 26 R C 1.746 177.973 176.300 -0.121 0.000 1.067 26 R CA 1.313 57.359 56.100 -0.090 0.000 1.010 26 R CB 0.200 30.472 30.300 -0.046 0.000 0.922 26 R HN 0.085 nan 8.270 nan 0.000 0.457 27 T N -2.272 112.192 114.554 -0.150 0.000 3.332 27 T HA 0.220 4.584 4.350 0.024 0.000 0.246 27 T C 0.701 175.191 174.700 -0.350 0.000 0.943 27 T CA 0.116 62.111 62.100 -0.174 0.000 0.922 27 T CB 0.565 69.379 68.868 -0.090 0.000 1.086 27 T HN 0.009 nan 8.240 nan 0.000 0.590 28 S N -0.775 114.689 115.700 -0.394 0.000 3.299 28 S HA 0.388 4.873 4.470 0.024 0.000 0.213 28 S C 1.590 176.006 174.600 -0.307 0.000 0.997 28 S CA 0.841 58.728 58.200 -0.522 0.000 1.189 28 S CB -0.443 62.029 63.200 -1.213 0.000 1.106 28 S HN 1.275 nan 8.310 nan 0.000 0.403 29 G N 1.000 109.653 108.800 -0.245 0.000 2.205 29 G HA2 -0.221 3.754 3.960 0.024 0.000 0.261 29 G HA3 -0.221 3.754 3.960 0.024 0.000 0.261 29 G C 0.114 174.940 174.900 -0.124 0.000 0.980 29 G CA 0.678 45.689 45.100 -0.149 0.000 0.632 29 G HN 0.805 nan 8.290 nan 0.000 0.533 30 T N 2.032 116.492 114.554 -0.157 0.000 2.749 30 T HA 0.475 4.839 4.350 0.024 0.000 0.295 30 T C 0.448 175.129 174.700 -0.033 0.000 0.936 30 T CA -0.180 61.886 62.100 -0.056 0.000 1.060 30 T CB 1.373 70.267 68.868 0.043 0.000 0.904 30 T HN 0.347 nan 8.240 nan 0.000 0.500 31 K N 2.293 122.669 120.400 -0.039 0.000 2.412 31 K HA 0.341 4.675 4.320 0.024 0.000 0.281 31 K C -0.571 175.981 176.600 -0.081 0.000 1.027 31 K CA -0.292 55.965 56.287 -0.050 0.000 0.989 31 K CB 0.588 33.063 32.500 -0.040 0.000 0.935 31 K HN 0.304 nan 8.250 nan 0.000 0.475 32 V N 3.420 123.255 119.914 -0.131 0.000 2.378 32 V HA 0.152 4.287 4.120 0.024 0.000 0.288 32 V C -0.188 175.828 176.094 -0.130 0.000 1.016 32 V CA -0.712 61.450 62.300 -0.230 0.000 0.840 32 V CB 1.325 32.829 31.823 -0.533 0.000 0.994 32 V HN 0.729 nan 8.190 nan 0.000 0.431 33 E N 3.700 123.852 120.200 -0.080 0.000 2.115 33 E HA 0.433 4.797 4.350 0.024 0.000 0.282 33 E C -1.141 175.472 176.600 0.021 0.000 0.987 33 E CA -0.453 55.937 56.400 -0.016 0.000 0.797 33 E CB 1.725 31.431 29.700 0.010 0.000 1.086 33 E HN 0.520 nan 8.360 nan 0.000 0.397 34 V N 5.350 125.291 119.914 0.045 0.000 2.408 34 V HA 0.163 4.297 4.120 0.024 0.000 0.267 34 V C -0.038 176.126 176.094 0.115 0.000 1.047 34 V CA -0.506 61.848 62.300 0.090 0.000 0.937 34 V CB 1.238 33.117 31.823 0.095 0.000 0.999 34 V HN 0.423 nan 8.190 nan 0.000 0.472 35 V N 5.104 125.122 119.914 0.173 0.000 2.409 35 V HA 0.341 4.476 4.120 0.024 0.000 0.291 35 V C 0.150 176.319 176.094 0.125 0.000 1.020 35 V CA -0.784 61.623 62.300 0.179 0.000 0.848 35 V CB 1.642 33.651 31.823 0.310 0.000 0.990 35 V HN 0.907 nan 8.190 nan 0.000 0.430 36 E N 3.157 123.394 120.200 0.061 0.000 2.338 36 E HA 0.532 4.897 4.350 0.024 0.000 0.272 36 E C -0.998 175.568 176.600 -0.056 0.000 1.029 36 E CA -0.182 56.236 56.400 0.029 0.000 0.872 36 E CB 1.615 31.345 29.700 0.049 0.000 1.015 36 E HN 0.480 nan 8.360 nan 0.000 0.417 37 V N 4.079 123.953 119.914 -0.066 0.000 2.777 37 V HA 0.273 4.407 4.120 0.024 0.000 0.306 37 V C -2.453 173.619 176.094 -0.037 0.000 1.112 37 V CA -2.150 60.055 62.300 -0.158 0.000 0.917 37 V CB 1.803 33.422 31.823 -0.339 0.000 1.018 37 V HN 0.604 nan 8.190 nan 0.000 0.426 38 P HA 0.131 nan 4.420 nan 0.000 0.268 38 P C 0.658 177.976 177.300 0.029 0.000 1.204 38 P CA -0.040 63.068 63.100 0.012 0.000 0.768 38 P CB 0.455 32.140 31.700 -0.025 0.000 0.842 39 F N 4.035 123.943 119.950 -0.071 0.000 2.087 39 F HA -0.293 4.249 4.527 0.024 0.000 0.299 39 F C 1.960 177.721 175.800 -0.066 0.000 1.100 39 F CA 2.336 60.255 58.000 -0.134 0.000 1.226 39 F CB -0.584 38.187 39.000 -0.381 0.000 0.983 39 F HN 0.355 nan 8.300 nan 0.000 0.479 40 A N -0.707 122.064 122.820 -0.082 0.000 2.209 40 A HA -0.032 4.303 4.320 0.024 0.000 0.212 40 A C 1.902 179.343 177.584 -0.239 0.000 1.158 40 A CA 1.259 53.187 52.037 -0.181 0.000 0.742 40 A CB -0.646 18.326 19.000 -0.046 0.000 0.790 40 A HN 0.632 nan 8.150 nan 0.000 0.472 41 E N -0.863 119.204 120.200 -0.221 0.000 2.447 41 E HA 0.159 4.524 4.350 0.024 0.000 0.204 41 E C 1.367 177.801 176.600 -0.277 0.000 0.977 41 E CA -0.089 56.175 56.400 -0.228 0.000 0.950 41 E CB 0.088 29.677 29.700 -0.186 0.000 0.975 41 E HN 0.648 nan 8.360 nan 0.000 0.496 42 I N 1.700 122.101 120.570 -0.281 0.000 2.179 42 I HA -0.283 3.902 4.170 0.024 0.000 0.242 42 I C 2.575 178.543 176.117 -0.249 0.000 1.088 42 I CA 1.233 62.419 61.300 -0.190 0.000 1.357 42 I CB -0.155 37.877 38.000 0.054 0.000 1.051 42 I HN -0.003 nan 8.210 nan 0.000 0.409 43 K N 0.888 120.844 120.400 -0.739 0.000 2.032 43 K HA -0.301 4.034 4.320 0.024 0.000 0.209 43 K C 2.259 178.652 176.600 -0.345 0.000 1.048 43 K CA 1.925 57.699 56.287 -0.854 0.000 0.927 43 K CB -0.172 31.344 32.500 -1.640 0.000 0.712 43 K HN 0.277 nan 8.250 nan 0.000 0.441 44 Q N 0.557 120.169 119.800 -0.313 0.000 2.084 44 Q HA -0.191 4.164 4.340 0.024 0.000 0.202 44 Q C 1.822 177.786 176.000 -0.060 0.000 0.978 44 Q CA 1.701 57.403 55.803 -0.170 0.000 0.844 44 Q CB 0.088 28.725 28.738 -0.169 0.000 0.898 44 Q HN 0.247 nan 8.270 nan 0.000 0.426 45 K N -0.473 119.902 120.400 -0.042 0.000 2.063 45 K HA -0.169 4.165 4.320 0.024 0.000 0.208 45 K C 1.847 178.640 176.600 0.322 0.000 1.048 45 K CA 1.540 57.867 56.287 0.066 0.000 0.928 45 K CB -0.204 32.207 32.500 -0.149 0.000 0.713 45 K HN 0.181 nan 8.250 nan 0.000 0.442 46 F N 1.153 121.252 119.950 0.248 0.000 2.128 46 F HA -0.058 4.483 4.527 0.025 0.000 0.295 46 F C 1.906 177.740 175.800 0.057 0.000 1.100 46 F CA 1.073 59.211 58.000 0.231 0.000 1.260 46 F CB -0.000 39.119 39.000 0.199 0.000 1.009 46 F HN -0.095 nan 8.300 nan 0.000 0.476 47 I N -0.248 120.427 120.570 0.176 0.000 2.179 47 I HA -0.333 3.852 4.170 0.024 0.000 0.242 47 I C 2.276 178.368 176.117 -0.041 0.000 1.088 47 I CA 1.329 62.660 61.300 0.051 0.000 1.357 47 I CB -0.486 37.517 38.000 0.006 0.000 1.051 47 I HN 0.149 nan 8.210 nan 0.000 0.409 48 L N 0.011 121.211 121.223 -0.039 0.000 2.072 48 L HA -0.078 4.276 4.340 0.024 0.000 0.205 48 L C 2.619 179.431 176.870 -0.098 0.000 1.079 48 L CA 1.535 56.337 54.840 -0.064 0.000 0.752 48 L CB -1.054 40.976 42.059 -0.047 0.000 0.906 48 L HN 0.301 nan 8.230 nan 0.000 0.436 49 G N -0.649 108.105 108.800 -0.076 0.000 2.421 49 G HA2 -0.118 3.856 3.960 0.024 0.000 0.217 49 G HA3 -0.118 3.856 3.960 0.024 0.000 0.217 49 G C 1.783 176.521 174.900 -0.270 0.000 1.143 49 G CA 0.684 45.719 45.100 -0.109 0.000 0.784 49 G HN 0.423 nan 8.290 nan 0.000 0.541 50 A N 1.862 124.442 122.820 -0.400 0.000 1.865 50 A HA -0.004 4.331 4.320 0.024 0.000 0.217 50 A C 0.626 177.789 177.584 -0.701 0.000 1.191 50 A CA 1.980 53.687 52.037 -0.550 0.000 0.623 50 A CB -1.194 17.453 19.000 -0.588 0.000 0.826 50 A HN 0.379 nan 8.150 nan 0.000 0.444 51 P HA -0.048 nan 4.420 nan 0.000 0.233 51 P C 0.807 177.721 177.300 -0.642 0.000 1.167 51 P CA 0.920 63.324 63.100 -1.160 0.000 0.770 51 P CB -0.007 31.333 31.700 -0.599 0.000 0.837 52 Q N -1.241 118.318 119.800 -0.403 0.000 2.319 52 Q HA 0.274 4.629 4.340 0.024 0.000 0.202 52 Q C 1.055 176.938 176.000 -0.195 0.000 0.896 52 Q CA 0.364 56.023 55.803 -0.239 0.000 0.942 52 Q CB -0.129 28.513 28.738 -0.160 0.000 1.083 52 Q HN 0.178 nan 8.270 nan 0.000 0.510 53 G N 1.312 109.969 108.800 -0.239 0.000 2.143 53 G HA2 -0.331 3.643 3.960 0.024 0.000 0.248 53 G HA3 -0.331 3.643 3.960 0.024 0.000 0.248 53 G C 0.519 175.341 174.900 -0.130 0.000 0.991 53 G CA 0.469 45.478 45.100 -0.151 0.000 0.689 53 G HN 0.433 nan 8.290 nan 0.000 0.522 54 Q N -0.655 119.056 119.800 -0.148 0.000 2.247 54 Q HA 0.601 4.956 4.340 0.024 0.000 0.211 54 Q C 1.246 177.206 176.000 -0.067 0.000 0.861 54 Q CA 0.502 56.262 55.803 -0.072 0.000 0.949 54 Q CB 0.968 29.688 28.738 -0.030 0.000 1.115 54 Q HN 0.769 nan 8.270 nan 0.000 0.507 55 A N 0.657 123.314 122.820 -0.272 0.000 2.281 55 A HA 0.792 5.127 4.320 0.024 0.000 0.329 55 A C -0.175 176.964 177.584 -0.741 0.000 1.122 55 A CA -0.486 51.176 52.037 -0.624 0.000 0.850 55 A CB 0.602 19.079 19.000 -0.871 0.000 1.207 55 A HN 0.261 nan 8.150 nan 0.000 0.495 56 A N -0.129 121.899 122.820 -1.320 0.000 2.429 56 A HA 0.300 4.634 4.320 0.024 0.000 0.242 56 A C 0.648 178.024 177.584 -0.347 0.000 1.088 56 A CA 0.205 51.741 52.037 -0.835 0.000 0.784 56 A CB -0.029 18.261 19.000 -1.183 0.000 1.038 56 A HN 0.809 nan 8.150 nan 0.000 0.501 57 D N -0.820 119.462 120.400 -0.198 0.000 2.224 57 D HA 0.045 4.700 4.640 0.024 0.000 0.205 57 D C 0.580 176.877 176.300 -0.004 0.000 0.965 57 D CA 1.615 55.567 54.000 -0.079 0.000 0.852 57 D CB -0.146 40.613 40.800 -0.069 0.000 0.947 57 D HN 0.559 nan 8.370 nan 0.000 0.494 58 L N -3.183 118.031 121.223 -0.015 0.000 2.568 58 L HA 0.613 4.967 4.340 0.024 0.000 0.257 58 L C -1.183 175.670 176.870 -0.028 0.000 1.024 58 L CA -1.127 53.715 54.840 0.002 0.000 0.854 58 L CB 2.360 44.409 42.059 -0.017 0.000 1.460 58 L HN -0.446 nan 8.230 nan 0.000 0.409 59 V N 1.514 121.373 119.914 -0.092 0.000 2.444 59 V HA 0.506 4.641 4.120 0.024 0.000 0.294 59 V C -0.318 175.719 176.094 -0.094 0.000 1.022 59 V CA -0.501 61.754 62.300 -0.074 0.000 0.850 59 V CB 1.760 33.486 31.823 -0.162 0.000 0.992 59 V HN 0.534 nan 8.190 nan 0.000 0.426 60 V N 4.897 124.732 119.914 -0.132 0.000 2.284 60 V HA 0.564 4.699 4.120 0.024 0.000 0.274 60 V C 0.315 176.035 176.094 -0.623 0.000 1.023 60 V CA -0.203 61.959 62.300 -0.230 0.000 0.808 60 V CB 1.322 33.051 31.823 -0.157 0.000 1.035 60 V HN 1.050 nan 8.190 nan 0.000 0.445 61 T N 1.285 115.554 114.554 -0.474 0.000 2.907 61 T HA 0.839 5.203 4.350 0.024 0.000 0.290 61 T C -0.346 174.416 174.700 0.105 0.000 1.066 61 T CA -0.817 61.259 62.100 -0.039 0.000 1.012 61 T CB 2.106 71.078 68.868 0.173 0.000 1.184 61 T HN 0.593 nan 8.240 nan 0.000 0.522 62 V N -1.680 118.269 119.914 0.059 0.000 2.667 62 V HA 0.833 4.968 4.120 0.024 0.000 0.308 62 V C -2.891 173.090 176.094 -0.188 0.000 1.048 62 V CA -3.004 59.192 62.300 -0.174 0.000 0.928 62 V CB 1.347 33.160 31.823 -0.017 0.000 1.004 62 V HN 0.863 nan 8.190 nan 0.000 0.444 63 P HA 0.206 nan 4.420 nan 0.000 0.278 63 P C 0.598 177.602 177.300 -0.493 0.000 1.238 63 P CA 0.059 62.853 63.100 -0.511 0.000 0.794 63 P CB 0.471 31.711 31.700 -0.768 0.000 0.955 64 H N 2.637 121.486 119.070 -0.368 0.000 2.518 64 H HA -0.123 4.448 4.556 0.024 0.000 0.289 64 H C 0.848 175.957 175.328 -0.366 0.000 1.051 64 H CA 1.359 57.033 56.048 -0.624 0.000 1.280 64 H CB -0.577 28.835 29.762 -0.583 0.000 1.380 64 H HN 0.424 nan 8.280 nan 0.000 0.566 65 D N 0.525 120.561 120.400 -0.607 0.000 2.263 65 D HA -0.185 4.469 4.640 0.024 0.000 0.208 65 D C 1.100 177.443 176.300 0.072 0.000 0.971 65 D CA 0.347 54.208 54.000 -0.231 0.000 0.867 65 D CB -0.769 39.977 40.800 -0.091 0.000 0.929 65 D HN 0.384 nan 8.370 nan 0.000 0.492 66 W N 1.249 122.427 121.300 -0.204 0.000 2.699 66 W HA 0.106 4.781 4.660 0.026 0.000 0.249 66 W C 2.247 178.637 176.519 -0.215 0.000 1.280 66 W CA -0.613 56.627 57.345 -0.175 0.000 1.345 66 W CB -0.938 28.418 29.460 -0.173 0.000 1.128 66 W HN -0.088 nan 8.180 nan 0.000 0.642 67 V N 0.621 120.486 119.914 -0.082 0.000 2.270 67 V HA -0.199 3.936 4.120 0.024 0.000 0.245 67 V C 2.539 178.383 176.094 -0.416 0.000 1.043 67 V CA 2.346 64.525 62.300 -0.203 0.000 1.014 67 V CB -1.382 30.264 31.823 -0.296 0.000 0.645 67 V HN 0.231 nan 8.190 nan 0.000 0.447 68 G N -0.782 107.611 108.800 -0.678 0.000 2.459 68 G HA2 -0.331 3.643 3.960 0.024 0.000 0.217 68 G HA3 -0.331 3.643 3.960 0.024 0.000 0.217 68 G C 1.547 176.059 174.900 -0.647 0.000 1.183 68 G CA 1.085 45.381 45.100 -1.340 0.000 0.776 68 G HN 0.572 nan 8.290 nan 0.000 0.552 69 E N -0.278 119.744 120.200 -0.296 0.000 2.077 69 E HA -0.112 4.252 4.350 0.024 0.000 0.193 69 E C 2.573 179.115 176.600 -0.097 0.000 0.989 69 E CA 0.893 57.205 56.400 -0.146 0.000 0.800 69 E CB -0.177 29.464 29.700 -0.099 0.000 0.746 69 E HN 0.480 nan 8.360 nan 0.000 0.452 70 M N 0.131 119.684 119.600 -0.077 0.000 2.132 70 M HA -0.102 4.392 4.480 0.024 0.000 0.263 70 M C 2.484 178.809 176.300 0.042 0.000 1.065 70 M CA 1.375 56.688 55.300 0.021 0.000 1.122 70 M CB -0.154 32.496 32.600 0.083 0.000 1.365 70 M HN 0.201 nan 8.290 nan 0.000 0.411 71 A N 0.065 122.870 122.820 -0.026 0.000 1.902 71 A HA -0.208 4.127 4.320 0.024 0.000 0.217 71 A C 2.006 179.653 177.584 0.105 0.000 1.181 71 A CA 1.522 53.594 52.037 0.060 0.000 0.623 71 A CB -0.750 18.301 19.000 0.085 0.000 0.818 71 A HN 0.549 nan 8.150 nan 0.000 0.443 72 Q N -0.918 118.919 119.800 0.061 0.000 2.170 72 Q HA -0.095 4.259 4.340 0.024 0.000 0.203 72 Q C 2.112 178.155 176.000 0.072 0.000 0.976 72 Q CA 1.171 57.032 55.803 0.097 0.000 0.858 72 Q CB -0.315 28.466 28.738 0.073 0.000 0.907 72 Q HN 0.687 nan 8.270 nan 0.000 0.433 73 A N -0.055 122.800 122.820 0.058 0.000 2.235 73 A HA 0.210 4.544 4.320 0.024 0.000 0.208 73 A C 1.511 179.161 177.584 0.109 0.000 1.172 73 A CA 0.834 52.911 52.037 0.065 0.000 0.786 73 A CB -0.394 18.637 19.000 0.050 0.000 0.804 73 A HN 0.471 nan 8.150 nan 0.000 0.479 74 G N -1.291 107.581 108.800 0.119 0.000 2.155 74 G HA2 -0.292 3.682 3.960 0.024 0.000 0.257 74 G HA3 -0.292 3.682 3.960 0.024 0.000 0.257 74 G C 0.987 175.988 174.900 0.169 0.000 0.983 74 G CA 1.046 46.224 45.100 0.130 0.000 0.676 74 G HN 1.569 nan 8.290 nan 0.000 0.528 75 V N -2.192 117.844 119.914 0.204 0.000 3.608 75 V HA 0.575 4.710 4.120 0.024 0.000 0.269 75 V C 1.094 177.370 176.094 0.303 0.000 1.245 75 V CA 0.353 62.815 62.300 0.270 0.000 1.138 75 V CB 0.001 31.965 31.823 0.236 0.000 0.841 75 V HN 0.355 nan 8.190 nan 0.000 0.451 76 L N 1.684 123.045 121.223 0.231 0.000 2.295 76 L HA 0.585 4.939 4.340 0.024 0.000 0.285 76 L C 0.009 176.965 176.870 0.142 0.000 1.035 76 L CA -0.471 54.498 54.840 0.216 0.000 0.806 76 L CB 1.597 43.769 42.059 0.188 0.000 1.214 76 L HN 0.143 nan 8.230 nan 0.000 0.426 77 E N 5.658 125.939 120.200 0.135 0.000 2.257 77 E HA 0.209 4.574 4.350 0.024 0.000 0.278 77 E C -2.380 174.309 176.600 0.149 0.000 1.049 77 E CA -1.721 54.749 56.400 0.118 0.000 0.876 77 E CB 0.828 30.596 29.700 0.113 0.000 1.035 77 E HN 0.155 nan 8.360 nan 0.000 0.419 78 P HA -0.074 nan 4.420 nan 0.000 0.264 78 P C 0.141 177.552 177.300 0.185 0.000 1.193 78 P CA 0.127 63.303 63.100 0.128 0.000 0.763 78 P CB 0.754 32.495 31.700 0.068 0.000 0.810 79 V N 0.693 120.720 119.914 0.188 0.000 3.605 79 V HA 0.265 4.400 4.120 0.024 0.000 0.284 79 V C 1.834 178.043 176.094 0.192 0.000 1.386 79 V CA 1.197 63.678 62.300 0.301 0.000 1.053 79 V CB -0.450 31.489 31.823 0.193 0.000 0.857 79 V HN 0.520 nan 8.190 nan 0.000 0.436 80 G N 2.504 111.353 108.800 0.082 0.000 2.442 80 G HA2 -0.291 3.683 3.960 0.024 0.000 0.219 80 G HA3 -0.291 3.683 3.960 0.024 0.000 0.219 80 G C 1.470 176.358 174.900 -0.021 0.000 1.141 80 G CA 1.287 46.415 45.100 0.046 0.000 0.763 80 G HN 0.767 nan 8.290 nan 0.000 0.554 81 K N -0.539 119.770 120.400 -0.151 0.000 2.360 81 K HA -0.050 4.285 4.320 0.024 0.000 0.201 81 K C 1.490 177.934 176.600 -0.261 0.000 1.046 81 K CA 1.037 57.170 56.287 -0.257 0.000 0.945 81 K CB -0.350 31.911 32.500 -0.399 0.000 0.750 81 K HN 0.427 nan 8.250 nan 0.000 0.464 82 Y N 1.459 121.750 120.300 -0.016 0.000 2.466 82 Y HA 0.142 4.705 4.550 0.023 0.000 0.272 82 Y C 0.818 176.684 175.900 -0.058 0.000 1.169 82 Y CA -0.640 57.439 58.100 -0.036 0.000 1.285 82 Y CB 0.497 38.927 38.460 -0.050 0.000 1.078 82 Y HN -0.005 nan 8.280 nan 0.000 0.523 83 V N -2.593 117.371 119.914 0.082 0.000 2.914 83 V HA 0.762 4.896 4.120 0.024 0.000 0.314 83 V C 0.047 176.186 176.094 0.075 0.000 1.084 83 V CA -0.857 61.465 62.300 0.036 0.000 0.963 83 V CB 1.516 33.367 31.823 0.047 0.000 1.025 83 V HN 0.100 nan 8.190 nan 0.000 0.432 84 T N 0.025 114.637 114.554 0.097 0.000 2.902 84 T HA 0.373 4.738 4.350 0.024 0.000 0.280 84 T C 0.769 175.546 174.700 0.129 0.000 0.992 84 T CA 0.427 62.585 62.100 0.098 0.000 1.015 84 T CB 1.595 70.513 68.868 0.085 0.000 1.044 84 T HN 0.941 nan 8.240 nan 0.000 0.520 85 Q N 1.324 121.171 119.800 0.077 0.000 2.170 85 Q HA 0.029 4.383 4.340 0.024 0.000 0.203 85 Q C 2.268 178.298 176.000 0.049 0.000 0.976 85 Q CA 2.170 58.006 55.803 0.055 0.000 0.858 85 Q CB -1.064 27.692 28.738 0.031 0.000 0.907 85 Q HN 0.907 nan 8.270 nan 0.000 0.433 86 A N -0.226 122.632 122.820 0.063 0.000 1.883 86 A HA -0.209 4.125 4.320 0.024 0.000 0.217 86 A C 2.048 179.673 177.584 0.069 0.000 1.186 86 A CA 1.593 53.664 52.037 0.056 0.000 0.624 86 A CB -1.257 17.780 19.000 0.062 0.000 0.822 86 A HN 0.669 nan 8.150 nan 0.000 0.444 87 Y N 0.587 120.886 120.300 -0.002 0.000 2.097 87 Y HA -0.199 4.363 4.550 0.020 0.000 0.282 87 Y C 1.959 177.850 175.900 -0.015 0.000 1.152 87 Y CA 2.003 60.097 58.100 -0.010 0.000 1.136 87 Y CB -0.490 37.962 38.460 -0.013 0.000 0.975 87 Y HN 0.205 nan 8.280 nan 0.000 0.498 88 L N 0.143 121.286 121.223 -0.134 0.000 2.042 88 L HA -0.244 4.111 4.340 0.024 0.000 0.210 88 L C 2.831 179.594 176.870 -0.178 0.000 1.076 88 L CA 1.294 56.007 54.840 -0.211 0.000 0.749 88 L CB -1.101 40.944 42.059 -0.023 0.000 0.893 88 L HN 0.391 nan 8.230 nan 0.000 0.432 89 A N -0.192 122.571 122.820 -0.095 0.000 1.978 89 A HA -0.293 4.041 4.320 0.024 0.000 0.220 89 A C 1.930 179.462 177.584 -0.086 0.000 1.170 89 A CA 2.149 54.146 52.037 -0.068 0.000 0.636 89 A CB -0.605 18.377 19.000 -0.029 0.000 0.810 89 A HN 0.498 nan 8.150 nan 0.000 0.448 90 D N -1.076 119.250 120.400 -0.124 0.000 2.347 90 D HA 0.063 4.717 4.640 0.024 0.000 0.213 90 D C 0.473 176.684 176.300 -0.148 0.000 0.985 90 D CA 0.028 53.961 54.000 -0.111 0.000 0.879 90 D CB -0.170 40.576 40.800 -0.091 0.000 0.919 90 D HN 0.420 nan 8.370 nan 0.000 0.526 91 L N 1.445 122.535 121.223 -0.222 0.000 2.371 91 L HA 0.237 4.592 4.340 0.024 0.000 0.272 91 L C 0.554 177.357 176.870 -0.112 0.000 1.124 91 L CA -0.576 54.141 54.840 -0.206 0.000 0.816 91 L CB 0.955 42.840 42.059 -0.289 0.000 1.129 91 L HN 0.021 nan 8.230 nan 0.000 0.448 92 Q N 1.309 121.063 119.800 -0.076 0.000 2.286 92 Q HA -0.013 4.342 4.340 0.024 0.000 0.290 92 Q C 1.304 177.278 176.000 -0.043 0.000 1.049 92 Q CA 0.465 56.244 55.803 -0.039 0.000 0.923 92 Q CB 0.904 29.634 28.738 -0.015 0.000 1.183 92 Q HN 0.874 nan 8.270 nan 0.000 0.383 93 G N 1.978 110.761 108.800 -0.029 0.000 2.505 93 G HA2 -0.312 3.663 3.960 0.024 0.000 0.220 93 G HA3 -0.312 3.663 3.960 0.024 0.000 0.220 93 G C 1.270 176.154 174.900 -0.027 0.000 1.145 93 G CA 1.431 46.516 45.100 -0.024 0.000 0.761 93 G HN 0.599 nan 8.290 nan 0.000 0.571 94 V N -1.096 118.800 119.914 -0.030 0.000 2.515 94 V HA 0.143 4.277 4.120 0.024 0.000 0.250 94 V C 2.900 178.948 176.094 -0.077 0.000 1.058 94 V CA 1.897 64.165 62.300 -0.052 0.000 1.064 94 V CB -0.992 30.798 31.823 -0.055 0.000 0.675 94 V HN 0.431 nan 8.190 nan 0.000 0.461 95 A N 0.475 123.262 122.820 -0.055 0.000 1.897 95 A HA -0.017 4.318 4.320 0.024 0.000 0.215 95 A C 2.365 179.964 177.584 0.025 0.000 1.181 95 A CA 1.888 53.908 52.037 -0.028 0.000 0.620 95 A CB -0.781 18.193 19.000 -0.044 0.000 0.821 95 A HN 0.426 nan 8.150 nan 0.000 0.443 96 V N 0.306 120.216 119.914 -0.006 0.000 2.287 96 V HA -0.308 3.826 4.120 0.024 0.000 0.248 96 V C 2.414 178.538 176.094 0.049 0.000 1.053 96 V CA 2.439 64.752 62.300 0.021 0.000 1.027 96 V CB -0.942 30.873 31.823 -0.013 0.000 0.646 96 V HN 0.649 nan 8.190 nan 0.000 0.447 97 E N 0.212 120.417 120.200 0.008 0.000 2.110 97 E HA -0.180 4.185 4.350 0.024 0.000 0.193 97 E C 2.316 178.906 176.600 -0.017 0.000 0.988 97 E CA 1.223 57.625 56.400 0.003 0.000 0.804 97 E CB -0.381 29.309 29.700 -0.016 0.000 0.745 97 E HN 0.603 nan 8.360 nan 0.000 0.458 98 A N 0.491 123.251 122.820 -0.100 0.000 1.940 98 A HA -0.156 4.178 4.320 0.024 0.000 0.219 98 A C 1.575 179.049 177.584 -0.183 0.000 1.176 98 A CA 1.206 53.071 52.037 -0.287 0.000 0.631 98 A CB -0.442 18.195 19.000 -0.605 0.000 0.814 98 A HN 0.228 nan 8.150 nan 0.000 0.446 99 F N -0.072 119.870 119.950 -0.014 0.000 2.641 99 F HA 0.175 4.717 4.527 0.026 0.000 0.302 99 F C 0.377 176.228 175.800 0.084 0.000 1.098 99 F CA 0.198 58.227 58.000 0.047 0.000 1.318 99 F CB 0.449 39.464 39.000 0.026 0.000 1.035 99 F HN -0.108 nan 8.300 nan 0.000 0.551 100 T N 1.240 115.899 114.554 0.176 0.000 2.767 100 T HA 0.375 4.739 4.350 0.024 0.000 0.284 100 T C -1.241 173.594 174.700 0.225 0.000 0.973 100 T CA -0.127 62.072 62.100 0.165 0.000 0.996 100 T CB 0.912 69.839 68.868 0.099 0.000 0.927 100 T HN -0.019 nan 8.240 nan 0.000 0.456 101 F N 1.320 121.291 119.950 0.035 0.000 2.588 101 F HA 0.539 5.080 4.527 0.023 0.000 0.314 101 F C 0.670 176.483 175.800 0.023 0.000 1.134 101 F CA -0.354 57.660 58.000 0.022 0.000 0.961 101 F CB 1.570 40.584 39.000 0.023 0.000 1.239 101 F HN 0.737 nan 8.300 nan 0.000 0.448 102 G N 2.903 111.338 108.800 -0.608 0.000 2.225 102 G HA2 0.083 4.057 3.960 0.024 0.000 0.267 102 G HA3 0.083 4.057 3.960 0.024 0.000 0.267 102 G C 1.097 175.906 174.900 -0.152 0.000 1.024 102 G CA 0.826 45.706 45.100 -0.366 0.000 0.784 102 G HN 2.295 nan 8.290 nan 0.000 0.507 103 G N -1.746 106.983 108.800 -0.118 0.000 2.155 103 G HA2 -0.283 3.691 3.960 0.024 0.000 0.257 103 G HA3 -0.283 3.691 3.960 0.024 0.000 0.257 103 G C 0.364 175.261 174.900 -0.005 0.000 0.983 103 G CA 1.215 46.285 45.100 -0.050 0.000 0.676 103 G HN 1.119 nan 8.290 nan 0.000 0.528 104 R N -1.114 119.402 120.500 0.027 0.000 2.740 104 R HA 0.624 4.979 4.340 0.024 0.000 0.282 104 R C -0.617 175.748 176.300 0.108 0.000 0.969 104 R CA -1.167 54.969 56.100 0.060 0.000 0.918 104 R CB 1.717 32.054 30.300 0.063 0.000 1.175 104 R HN 0.130 nan 8.270 nan 0.000 0.464 105 L N 2.933 124.220 121.223 0.107 0.000 2.369 105 L HA 0.138 4.492 4.340 0.024 0.000 0.279 105 L C 0.298 177.272 176.870 0.173 0.000 1.108 105 L CA 0.571 55.499 54.840 0.147 0.000 0.852 105 L CB 0.735 42.869 42.059 0.124 0.000 1.169 105 L HN 0.666 nan 8.230 nan 0.000 0.452 106 M N 4.157 123.899 119.600 0.237 0.000 2.356 106 M HA 0.473 4.967 4.480 0.024 0.000 0.262 106 M C 0.523 176.993 176.300 0.283 0.000 1.097 106 M CA -0.021 55.425 55.300 0.244 0.000 0.991 106 M CB -0.391 32.354 32.600 0.242 0.000 1.450 106 M HN 0.639 nan 8.290 nan 0.000 0.495 107 G N 0.303 109.256 108.800 0.254 0.000 2.451 107 G HA2 0.532 4.507 3.960 0.024 0.000 0.292 107 G HA3 0.532 4.507 3.960 0.024 0.000 0.292 107 G C -1.829 172.965 174.900 -0.177 0.000 1.427 107 G CA -0.923 44.205 45.100 0.046 0.000 0.792 107 G HN 0.105 nan 8.290 nan 0.000 0.498 108 L N 1.593 122.627 121.223 -0.314 0.000 2.255 108 L HA 0.361 4.716 4.340 0.024 0.000 0.289 108 L C -2.260 174.310 176.870 -0.501 0.000 1.046 108 L CA -1.752 52.936 54.840 -0.252 0.000 0.816 108 L CB 1.682 43.632 42.059 -0.181 0.000 1.197 108 L HN 0.185 nan 8.230 nan 0.000 0.427 109 P HA 0.121 nan 4.420 nan 0.000 0.271 109 P C -0.124 176.941 177.300 -0.392 0.000 1.220 109 P CA 0.073 62.872 63.100 -0.501 0.000 0.768 109 P CB 1.660 33.221 31.700 -0.231 0.000 0.848 110 A N 2.807 125.329 122.820 -0.496 0.000 1.989 110 A HA 0.436 4.770 4.320 0.024 0.000 0.201 110 A C -0.281 176.769 177.584 -0.891 0.000 1.720 110 A CA 0.674 52.197 52.037 -0.856 0.000 0.956 110 A CB 0.077 18.302 19.000 -1.292 0.000 1.094 110 A HN 0.416 nan 8.150 nan 0.000 0.561 111 F N -0.795 119.139 119.950 -0.027 0.000 2.576 111 F HA 0.767 5.307 4.527 0.021 0.000 0.313 111 F C 0.221 176.046 175.800 0.041 0.000 1.078 111 F CA -1.087 56.927 58.000 0.024 0.000 0.921 111 F CB 1.855 40.891 39.000 0.059 0.000 1.232 111 F HN 0.244 nan 8.300 nan 0.000 0.459 112 A N 1.816 124.772 122.820 0.227 0.000 2.337 112 A HA 0.888 5.222 4.320 0.024 0.000 0.331 112 A C -0.829 176.818 177.584 0.105 0.000 1.137 112 A CA -0.457 51.617 52.037 0.063 0.000 0.807 112 A CB 1.301 20.244 19.000 -0.095 0.000 1.250 112 A HN 0.866 nan 8.150 nan 0.000 0.468 113 E N -0.299 119.899 120.200 -0.003 0.000 2.407 113 E HA 0.685 5.050 4.350 0.024 0.000 0.279 113 E C -1.081 175.634 176.600 0.191 0.000 1.012 113 E CA -0.566 55.914 56.400 0.134 0.000 0.800 113 E CB 1.681 31.549 29.700 0.281 0.000 1.276 113 E HN 1.071 nan 8.360 nan 0.000 0.452 114 S N -0.377 115.526 115.700 0.338 0.000 2.588 114 S HA 0.540 5.024 4.470 0.024 0.000 0.269 114 S C -0.258 174.558 174.600 0.359 0.000 1.157 114 S CA -0.413 58.035 58.200 0.412 0.000 0.824 114 S CB 0.944 64.442 63.200 0.496 0.000 1.126 114 S HN 1.124 nan 8.310 nan 0.000 0.464 115 V N -0.158 119.936 119.914 0.301 0.000 3.051 115 V HA 0.916 5.050 4.120 0.024 0.000 0.306 115 V C 0.440 176.797 176.094 0.439 0.000 1.083 115 V CA 0.304 62.753 62.300 0.248 0.000 1.104 115 V CB 0.179 32.079 31.823 0.129 0.000 1.027 115 V HN 2.009 nan 8.190 nan 0.000 0.483 116 A N 3.027 126.029 122.820 0.304 0.000 2.564 116 A HA 0.692 5.026 4.320 0.024 0.000 0.291 116 A C -1.047 176.575 177.584 0.062 0.000 1.102 116 A CA -0.734 51.419 52.037 0.193 0.000 0.660 116 A CB 1.247 20.252 19.000 0.009 0.000 1.283 116 A HN 1.667 nan 8.150 nan 0.000 0.430 117 L N 1.488 122.704 121.223 -0.011 0.000 2.407 117 L HA 0.532 4.886 4.340 0.024 0.000 0.282 117 L C -0.865 176.059 176.870 0.089 0.000 1.110 117 L CA 0.342 55.229 54.840 0.077 0.000 0.863 117 L CB -0.658 41.373 42.059 -0.047 0.000 1.207 117 L HN 0.389 nan 8.230 nan 0.000 0.454 118 I N 6.785 127.388 120.570 0.056 0.000 2.312 118 I HA 0.273 4.457 4.170 0.024 0.000 0.290 118 I C -0.855 175.350 176.117 0.146 0.000 1.008 118 I CA -0.795 60.483 61.300 -0.036 0.000 1.226 118 I CB 0.594 38.444 38.000 -0.251 0.000 1.371 118 I HN 0.556 nan 8.210 nan 0.000 0.468 119 Y N 3.862 124.326 120.300 0.274 0.000 2.393 119 Y HA 0.518 5.083 4.550 0.025 0.000 0.341 119 Y C -0.308 175.869 175.900 0.461 0.000 0.988 119 Y CA -1.484 56.843 58.100 0.379 0.000 1.078 119 Y CB 0.666 39.252 38.460 0.210 0.000 1.203 119 Y HN 0.455 nan 8.280 nan 0.000 0.453 120 N N 3.394 122.404 118.700 0.517 0.000 2.411 120 N HA 0.084 4.839 4.740 0.024 0.000 0.259 120 N C 0.166 175.828 175.510 0.254 0.000 1.103 120 N CA -0.081 53.080 53.050 0.184 0.000 0.954 120 N CB 0.959 39.378 38.487 -0.113 0.000 1.085 120 N HN 0.869 nan 8.380 nan 0.000 0.485 121 K N 2.523 123.017 120.400 0.156 0.000 2.515 121 K HA -0.117 4.218 4.320 0.024 0.000 0.196 121 K C 1.468 178.088 176.600 0.033 0.000 1.038 121 K CA 0.582 56.956 56.287 0.145 0.000 0.967 121 K CB 0.290 32.833 32.500 0.073 0.000 0.780 121 K HN 0.548 nan 8.250 nan 0.000 0.483 122 K N 0.205 120.570 120.400 -0.057 0.000 2.148 122 K HA -0.148 4.186 4.320 0.024 0.000 0.204 122 K C 1.018 177.445 176.600 -0.287 0.000 1.050 122 K CA 1.360 57.512 56.287 -0.224 0.000 0.942 122 K CB 0.080 32.355 32.500 -0.375 0.000 0.724 122 K HN 0.127 nan 8.250 nan 0.000 0.446 123 Y N -0.264 120.039 120.300 0.005 0.000 2.479 123 Y HA 0.185 4.750 4.550 0.024 0.000 0.283 123 Y C 0.228 176.141 175.900 0.021 0.000 1.109 123 Y CA -0.228 57.878 58.100 0.009 0.000 1.239 123 Y CB 1.098 39.570 38.460 0.020 0.000 1.108 123 Y HN -0.249 nan 8.280 nan 0.000 0.548 124 V N 1.540 121.589 119.914 0.226 0.000 2.398 124 V HA 0.223 4.358 4.120 0.024 0.000 0.282 124 V C 0.293 176.468 176.094 0.135 0.000 1.014 124 V CA -1.075 61.306 62.300 0.134 0.000 0.838 124 V CB 1.541 33.437 31.823 0.122 0.000 1.018 124 V HN 0.048 nan 8.190 nan 0.000 0.432 125 K N 1.817 122.246 120.400 0.048 0.000 2.062 125 K HA 0.128 4.462 4.320 0.024 0.000 0.205 125 K C 0.582 177.207 176.600 0.041 0.000 1.051 125 K CA 1.069 57.389 56.287 0.054 0.000 0.941 125 K CB 0.405 32.911 32.500 0.010 0.000 0.719 125 K HN 0.646 nan 8.250 nan 0.000 0.440 126 E N 0.794 120.944 120.200 -0.083 0.000 2.288 126 E HA 0.288 4.652 4.350 0.024 0.000 0.268 126 E C -2.556 173.808 176.600 -0.392 0.000 0.885 126 E CA -2.203 54.101 56.400 -0.161 0.000 0.767 126 E CB 2.192 31.835 29.700 -0.096 0.000 1.220 126 E HN -0.047 nan 8.360 nan 0.000 0.427 127 P HA 0.170 nan 4.420 nan 0.000 0.271 127 P C -2.555 174.545 177.300 -0.333 0.000 1.216 127 P CA -1.281 61.442 63.100 -0.629 0.000 0.776 127 P CB -0.478 30.974 31.700 -0.414 0.000 0.881 128 P HA 0.182 nan 4.420 nan 0.000 0.267 128 P C 0.835 178.022 177.300 -0.188 0.000 1.205 128 P CA 0.090 63.069 63.100 -0.201 0.000 0.765 128 P CB 0.460 32.071 31.700 -0.149 0.000 0.828 129 R N 0.730 121.143 120.500 -0.145 0.000 2.200 129 R HA 0.071 4.425 4.340 0.024 0.000 0.208 129 R C 0.923 177.159 176.300 -0.107 0.000 1.033 129 R CA 0.965 56.995 56.100 -0.117 0.000 1.000 129 R CB -0.098 30.149 30.300 -0.088 0.000 0.906 129 R HN 0.625 nan 8.270 nan 0.000 0.462 130 T N -5.192 109.298 114.554 -0.107 0.000 2.841 130 T HA 0.053 4.418 4.350 0.024 0.000 0.296 130 T C 0.273 174.933 174.700 -0.066 0.000 1.166 130 T CA -1.021 61.040 62.100 -0.065 0.000 1.007 130 T CB 1.180 70.031 68.868 -0.028 0.000 1.253 130 T HN 0.268 nan 8.240 nan 0.000 0.511 131 W N 1.096 122.296 121.300 -0.166 0.000 2.338 131 W HA -0.168 4.506 4.660 0.024 0.000 0.304 131 W C 1.093 177.579 176.519 -0.055 0.000 1.212 131 W CA 2.175 59.432 57.345 -0.148 0.000 1.264 131 W CB -0.219 29.149 29.460 -0.155 0.000 1.142 131 W HN 0.850 nan 8.180 nan 0.000 0.512 132 E N 0.358 120.457 120.200 -0.169 0.000 2.107 132 E HA -0.199 4.165 4.350 0.024 0.000 0.191 132 E C 1.988 178.413 176.600 -0.291 0.000 0.982 132 E CA 1.619 57.875 56.400 -0.240 0.000 0.809 132 E CB -0.689 28.995 29.700 -0.026 0.000 0.756 132 E HN 0.368 nan 8.360 nan 0.000 0.459 133 E N -0.573 119.501 120.200 -0.209 0.000 2.106 133 E HA -0.173 4.192 4.350 0.024 0.000 0.192 133 E C 1.710 178.155 176.600 -0.259 0.000 0.984 133 E CA 0.755 57.037 56.400 -0.196 0.000 0.806 133 E CB -0.108 29.506 29.700 -0.142 0.000 0.750 133 E HN 0.270 nan 8.360 nan 0.000 0.458 134 F N 0.967 120.633 119.950 -0.474 0.000 2.102 134 F HA -0.202 4.339 4.527 0.024 0.000 0.298 134 F C 1.987 177.410 175.800 -0.629 0.000 1.105 134 F CA 1.080 58.743 58.000 -0.562 0.000 1.239 134 F CB -0.420 38.156 39.000 -0.707 0.000 0.991 134 F HN 0.074 nan 8.300 nan 0.000 0.474 135 L N 1.256 121.892 121.223 -0.980 0.000 2.012 135 L HA -0.095 4.260 4.340 0.024 0.000 0.210 135 L C 2.507 179.012 176.870 -0.609 0.000 1.073 135 L CA 2.263 56.494 54.840 -1.014 0.000 0.748 135 L CB -1.582 39.839 42.059 -1.063 0.000 0.891 135 L HN 0.237 nan 8.230 nan 0.000 0.431 136 A N -0.841 121.716 122.820 -0.437 0.000 1.877 136 A HA -0.210 4.124 4.320 0.024 0.000 0.216 136 A C 2.257 179.682 177.584 -0.266 0.000 1.186 136 A CA 1.970 53.844 52.037 -0.272 0.000 0.620 136 A CB -1.052 17.830 19.000 -0.197 0.000 0.822 136 A HN 0.489 nan 8.150 nan 0.000 0.443 137 L N -0.231 120.802 121.223 -0.316 0.000 2.017 137 L HA -0.071 4.283 4.340 0.024 0.000 0.208 137 L C 2.716 179.407 176.870 -0.299 0.000 1.073 137 L CA 2.311 56.990 54.840 -0.269 0.000 0.745 137 L CB -0.866 41.038 42.059 -0.258 0.000 0.894 137 L HN 0.347 nan 8.230 nan 0.000 0.432 138 A N -1.290 121.234 122.820 -0.493 0.000 1.902 138 A HA -0.259 4.075 4.320 0.024 0.000 0.217 138 A C 2.209 179.655 177.584 -0.229 0.000 1.181 138 A CA 1.868 53.652 52.037 -0.421 0.000 0.623 138 A CB -0.583 17.963 19.000 -0.756 0.000 0.818 138 A HN 0.658 nan 8.150 nan 0.000 0.443 139 Q N -0.744 118.916 119.800 -0.233 0.000 2.079 139 Q HA -0.162 4.193 4.340 0.024 0.000 0.200 139 Q C 2.208 178.146 176.000 -0.102 0.000 0.974 139 Q CA 1.632 57.361 55.803 -0.122 0.000 0.840 139 Q CB -0.168 28.511 28.738 -0.099 0.000 0.898 139 Q HN 0.724 nan 8.270 nan 0.000 0.430 140 K N 0.909 121.237 120.400 -0.120 0.000 2.063 140 K HA -0.152 4.183 4.320 0.024 0.000 0.208 140 K C 1.685 178.237 176.600 -0.080 0.000 1.048 140 K CA 1.120 57.352 56.287 -0.091 0.000 0.928 140 K CB -0.017 32.428 32.500 -0.092 0.000 0.713 140 K HN 0.182 nan 8.250 nan 0.000 0.442 141 L N 0.941 122.107 121.223 -0.095 0.000 2.554 141 L HA 0.031 4.385 4.340 0.024 0.000 0.226 141 L C 0.331 177.128 176.870 -0.121 0.000 1.137 141 L CA 0.074 54.860 54.840 -0.090 0.000 0.863 141 L CB 0.136 42.130 42.059 -0.108 0.000 0.985 141 L HN 0.039 nan 8.230 nan 0.000 0.451 142 T N 0.337 114.824 114.554 -0.112 0.000 2.780 142 T HA 0.418 4.783 4.350 0.024 0.000 0.294 142 T C 0.528 175.134 174.700 -0.157 0.000 0.949 142 T CA -0.176 61.837 62.100 -0.145 0.000 1.074 142 T CB 1.420 70.247 68.868 -0.069 0.000 0.910 142 T HN 0.353 nan 8.240 nan 0.000 0.501 143 T N 0.077 114.492 114.554 -0.232 0.000 2.597 143 T HA 0.576 4.941 4.350 0.024 0.000 0.247 143 T C 1.676 176.243 174.700 -0.220 0.000 0.894 143 T CA 0.004 61.998 62.100 -0.176 0.000 1.250 143 T CB 0.452 69.244 68.868 -0.126 0.000 1.600 143 T HN 0.388 nan 8.240 nan 0.000 0.456 144 G N 0.742 109.443 108.800 -0.165 0.000 2.524 144 G HA2 0.251 4.225 3.960 0.024 0.000 0.215 144 G HA3 0.251 4.225 3.960 0.024 0.000 0.215 144 G C 1.438 176.204 174.900 -0.224 0.000 1.239 144 G CA 1.072 46.080 45.100 -0.153 0.000 0.798 144 G HN 1.251 nan 8.290 nan 0.000 0.557 145 A N -1.044 121.660 122.820 -0.194 0.000 2.390 145 A HA 0.553 4.888 4.320 0.024 0.000 0.232 145 A C 0.778 178.221 177.584 -0.234 0.000 1.233 145 A CA 0.372 52.305 52.037 -0.173 0.000 0.907 145 A CB 0.380 19.348 19.000 -0.054 0.000 0.967 145 A HN 0.268 nan 8.150 nan 0.000 0.512 146 T N -0.253 114.089 114.554 -0.353 0.000 2.885 146 T HA 0.668 5.032 4.350 0.024 0.000 0.285 146 T C -1.132 173.244 174.700 -0.540 0.000 1.019 146 T CA -0.060 61.870 62.100 -0.284 0.000 1.010 146 T CB 1.003 69.790 68.868 -0.134 0.000 1.022 146 T HN 0.123 nan 8.240 nan 0.000 0.466 147 F N 0.109 119.976 119.950 -0.138 0.000 2.540 147 F HA 0.556 5.097 4.527 0.024 0.000 0.317 147 F C 1.241 176.947 175.800 -0.157 0.000 1.104 147 F CA -0.901 57.032 58.000 -0.112 0.000 0.913 147 F CB 1.828 40.783 39.000 -0.075 0.000 1.170 147 F HN 0.715 nan 8.300 nan 0.000 0.450 148 G N 1.565 110.409 108.800 0.073 0.000 2.426 148 G HA2 0.002 3.976 3.960 0.024 0.000 0.214 148 G HA3 0.002 3.976 3.960 0.024 0.000 0.214 148 G C -0.665 174.343 174.900 0.180 0.000 1.156 148 G CA 0.615 45.721 45.100 0.009 0.000 0.802 148 G HN 0.401 nan 8.290 nan 0.000 0.534 149 F N 0.132 120.130 119.950 0.080 0.000 2.605 149 F HA 0.681 5.222 4.527 0.024 0.000 0.320 149 F C -1.612 174.307 175.800 0.198 0.000 1.159 149 F CA -1.431 56.674 58.000 0.175 0.000 0.999 149 F CB 1.291 40.428 39.000 0.229 0.000 1.258 149 F HN -0.130 nan 8.300 nan 0.000 0.464 150 L N 6.497 127.333 121.223 -0.644 0.000 2.424 150 L HA 0.657 5.012 4.340 0.024 0.000 0.258 150 L C -1.538 174.982 176.870 -0.583 0.000 0.995 150 L CA -1.125 53.357 54.840 -0.597 0.000 0.821 150 L CB 2.684 44.502 42.059 -0.400 0.000 1.383 150 L HN 0.745 nan 8.230 nan 0.000 0.410 151 Y N -0.228 119.720 120.300 -0.587 0.000 2.713 151 Y HA 0.369 4.933 4.550 0.024 0.000 0.335 151 Y C -0.981 174.739 175.900 -0.300 0.000 1.222 151 Y CA -1.532 56.357 58.100 -0.352 0.000 1.061 151 Y CB 0.912 39.284 38.460 -0.147 0.000 1.314 151 Y HN 0.480 nan 8.280 nan 0.000 0.453 152 N N 2.439 120.773 118.700 -0.610 0.000 2.744 152 N HA 0.039 4.793 4.740 0.024 0.000 0.290 152 N C 0.788 175.806 175.510 -0.819 0.000 1.206 152 N CA 0.395 53.014 53.050 -0.718 0.000 1.119 152 N CB -0.359 37.600 38.487 -0.880 0.000 1.449 152 N HN 0.913 nan 8.380 nan 0.000 0.514 153 I N 0.929 120.915 120.570 -0.973 0.000 2.361 153 I HA -0.115 4.069 4.170 0.024 0.000 0.251 153 I C 1.681 177.636 176.117 -0.270 0.000 1.133 153 I CA 1.156 61.933 61.300 -0.872 0.000 1.413 153 I CB 0.080 37.730 38.000 -0.582 0.000 1.073 153 I HN 0.478 nan 8.210 nan 0.000 0.424 154 G N -0.282 108.395 108.800 -0.206 0.000 2.712 154 G HA2 -0.144 3.830 3.960 0.024 0.000 0.212 154 G HA3 -0.144 3.830 3.960 0.024 0.000 0.212 154 G C 0.522 175.409 174.900 -0.021 0.000 1.142 154 G CA -0.076 44.984 45.100 -0.066 0.000 0.789 154 G HN 0.346 nan 8.290 nan 0.000 0.535 155 D N 0.717 121.094 120.400 -0.040 0.000 2.317 155 D HA 0.145 4.799 4.640 0.024 0.000 0.252 155 D C -1.121 175.231 176.300 0.087 0.000 1.174 155 D CA -1.880 52.146 54.000 0.044 0.000 0.866 155 D CB 2.446 43.285 40.800 0.067 0.000 1.127 155 D HN 0.020 nan 8.370 nan 0.000 0.467 156 P HA -0.180 nan 4.420 nan 0.000 0.216 156 P C 1.513 178.595 177.300 -0.363 0.000 1.153 156 P CA 0.889 63.657 63.100 -0.555 0.000 0.844 156 P CB -0.011 31.208 31.700 -0.803 0.000 0.787 157 Y N 0.240 120.491 120.300 -0.081 0.000 2.114 157 Y HA -0.250 4.314 4.550 0.023 0.000 0.282 157 Y C 2.271 178.303 175.900 0.220 0.000 1.165 157 Y CA 1.815 60.014 58.100 0.165 0.000 1.148 157 Y CB -1.252 37.124 38.460 -0.140 0.000 0.972 157 Y HN -0.248 nan 8.280 nan 0.000 0.504 158 F N 0.434 120.532 119.950 0.246 0.000 2.216 158 F HA -0.227 4.315 4.527 0.025 0.000 0.300 158 F C 2.132 178.013 175.800 0.134 0.000 1.085 158 F CA 1.533 59.680 58.000 0.245 0.000 1.326 158 F CB -0.315 38.926 39.000 0.403 0.000 1.027 158 F HN 0.157 nan 8.300 nan 0.000 0.497 159 N N -0.599 118.311 118.700 0.351 0.000 2.422 159 N HA -0.103 4.652 4.740 0.024 0.000 0.181 159 N C 1.716 177.389 175.510 0.273 0.000 1.080 159 N CA 0.242 53.504 53.050 0.352 0.000 0.893 159 N CB -0.315 38.533 38.487 0.601 0.000 0.973 159 N HN 0.227 nan 8.380 nan 0.000 0.456 160 F N 2.224 122.148 119.950 -0.042 0.000 2.154 160 F HA -0.144 4.397 4.527 0.024 0.000 0.301 160 F C 2.178 177.900 175.800 -0.131 0.000 1.087 160 F CA 1.623 59.565 58.000 -0.097 0.000 1.274 160 F CB -0.660 37.915 39.000 -0.707 0.000 1.009 160 F HN -0.020 nan 8.300 nan 0.000 0.485 161 G N -0.351 108.109 108.800 -0.567 0.000 2.442 161 G HA2 -0.296 3.679 3.960 0.024 0.000 0.219 161 G HA3 -0.296 3.679 3.960 0.024 0.000 0.219 161 G C 1.508 176.176 174.900 -0.386 0.000 1.141 161 G CA 1.053 45.640 45.100 -0.855 0.000 0.763 161 G HN 0.395 nan 8.290 nan 0.000 0.554 162 F N 0.067 120.097 119.950 0.133 0.000 2.186 162 F HA 0.214 4.756 4.527 0.025 0.000 0.299 162 F C 2.314 178.206 175.800 0.153 0.000 1.090 162 F CA -0.152 57.962 58.000 0.189 0.000 1.307 162 F CB -1.039 38.212 39.000 0.418 0.000 1.019 162 F HN 0.096 nan 8.300 nan 0.000 0.489 163 F N 0.636 120.675 119.950 0.148 0.000 2.134 163 F HA -0.179 4.363 4.527 0.024 0.000 0.299 163 F C 2.478 178.168 175.800 -0.184 0.000 1.097 163 F CA 1.549 59.594 58.000 0.075 0.000 1.264 163 F CB -0.479 38.628 39.000 0.179 0.000 1.001 163 F HN -0.119 nan 8.300 nan 0.000 0.479 164 K N 0.595 120.716 120.400 -0.465 0.000 2.026 164 K HA -0.176 4.158 4.320 0.024 0.000 0.208 164 K C 2.289 178.744 176.600 -0.242 0.000 1.048 164 K CA 1.252 57.251 56.287 -0.480 0.000 0.929 164 K CB -0.379 31.627 32.500 -0.823 0.000 0.713 164 K HN 0.165 nan 8.250 nan 0.000 0.439 165 A N 0.506 123.180 122.820 -0.243 0.000 1.892 165 A HA -0.176 4.158 4.320 0.024 0.000 0.218 165 A C 1.873 179.273 177.584 -0.307 0.000 1.188 165 A CA 1.667 53.539 52.037 -0.274 0.000 0.631 165 A CB -0.900 17.897 19.000 -0.339 0.000 0.822 165 A HN 0.409 nan 8.150 nan 0.000 0.447 166 F N -1.182 118.705 119.950 -0.104 0.000 2.748 166 F HA 0.315 4.857 4.527 0.024 0.000 0.299 166 F C 1.868 177.627 175.800 -0.069 0.000 1.154 166 F CA 0.964 58.903 58.000 -0.102 0.000 1.446 166 F CB 0.272 39.191 39.000 -0.135 0.000 1.112 166 F HN 0.400 nan 8.300 nan 0.000 0.584 167 G N -0.892 107.953 108.800 0.076 0.000 2.559 167 G HA2 0.092 4.066 3.960 0.024 0.000 0.202 167 G HA3 0.092 4.066 3.960 0.024 0.000 0.202 167 G C -0.050 174.880 174.900 0.050 0.000 0.992 167 G CA -0.374 44.754 45.100 0.046 0.000 0.764 167 G HN 0.424 nan 8.290 nan 0.000 0.525 168 A N 0.709 123.567 122.820 0.063 0.000 2.310 168 A HA 0.689 5.024 4.320 0.024 0.000 0.300 168 A C 1.135 178.777 177.584 0.096 0.000 1.269 168 A CA 0.861 52.957 52.037 0.098 0.000 0.909 168 A CB 0.820 19.930 19.000 0.183 0.000 1.144 168 A HN 0.349 nan 8.150 nan 0.000 0.540 169 E N 3.073 123.336 120.200 0.104 0.000 2.051 169 E HA -0.128 4.236 4.350 0.024 0.000 0.192 169 E C 0.760 177.502 176.600 0.237 0.000 0.991 169 E CA 1.956 58.429 56.400 0.121 0.000 0.799 169 E CB 0.075 29.829 29.700 0.090 0.000 0.748 169 E HN 0.755 nan 8.360 nan 0.000 0.449 170 N N -2.568 116.270 118.700 0.230 0.000 3.522 170 N HA 0.092 4.847 4.740 0.024 0.000 0.328 170 N C 0.573 176.131 175.510 0.081 0.000 1.623 170 N CA 0.310 53.490 53.050 0.217 0.000 0.812 170 N CB 0.384 38.953 38.487 0.138 0.000 2.008 170 N HN -0.071 nan 8.380 nan 0.000 0.601 171 V N 0.242 120.071 119.914 -0.142 0.000 2.379 171 V HA 0.122 4.257 4.120 0.024 0.000 0.245 171 V C 0.083 175.827 176.094 -0.583 0.000 1.044 171 V CA 1.484 63.467 62.300 -0.529 0.000 1.036 171 V CB -0.433 30.849 31.823 -0.903 0.000 0.664 171 V HN 0.353 nan 8.190 nan 0.000 0.453 172 F N -0.898 119.021 119.950 -0.051 0.000 2.546 172 F HA 0.751 5.292 4.527 0.024 0.000 0.320 172 F C 0.403 176.199 175.800 -0.006 0.000 1.076 172 F CA -1.254 56.721 58.000 -0.042 0.000 0.928 172 F CB 1.015 39.986 39.000 -0.048 0.000 1.189 172 F HN -0.076 nan 8.300 nan 0.000 0.465 173 A N 2.507 125.445 122.820 0.197 0.000 2.445 173 A HA 0.327 4.662 4.320 0.024 0.000 0.242 173 A C 0.051 177.696 177.584 0.101 0.000 1.075 173 A CA -0.464 51.643 52.037 0.116 0.000 0.777 173 A CB 0.071 19.120 19.000 0.081 0.000 1.013 173 A HN 0.761 nan 8.150 nan 0.000 0.493 174 K N 1.219 121.664 120.400 0.074 0.000 2.249 174 K HA 0.245 4.580 4.320 0.024 0.000 0.280 174 K C -1.003 175.615 176.600 0.031 0.000 1.033 174 K CA -0.302 56.016 56.287 0.051 0.000 0.946 174 K CB 0.787 33.315 32.500 0.047 0.000 1.005 174 K HN 0.703 nan 8.250 nan 0.000 0.469 175 D N 1.072 121.482 120.400 0.015 0.000 2.502 175 D HA 0.390 5.045 4.640 0.024 0.000 0.249 175 D C 0.410 176.710 176.300 0.000 0.000 1.092 175 D CA 0.472 54.475 54.000 0.005 0.000 0.839 175 D CB 1.652 42.447 40.800 -0.007 0.000 1.264 175 D HN 0.607 nan 8.370 nan 0.000 0.511 176 A N 4.327 127.148 122.820 0.002 0.000 1.293 176 A HA -0.209 4.125 4.320 0.024 0.000 0.322 176 A C 0.037 177.622 177.584 0.001 0.000 1.764 176 A CA 0.973 53.009 52.037 -0.001 0.000 1.092 176 A CB -0.889 18.107 19.000 -0.006 0.000 1.471 176 A HN 0.497 nan 8.150 nan 0.000 0.722 177 K N -0.700 119.699 120.400 -0.001 0.000 2.896 177 K HA 0.487 4.821 4.320 0.024 0.000 0.228 177 K C 0.514 177.115 176.600 0.001 0.000 1.151 177 K CA 0.837 57.125 56.287 0.001 0.000 1.035 177 K CB 0.298 32.797 32.500 -0.001 0.000 1.263 177 K HN 2.217 nan 8.250 nan 0.000 0.574 178 G N 1.636 110.440 108.800 0.007 0.000 2.313 178 G HA2 -0.237 3.737 3.960 0.024 0.000 0.215 178 G HA3 -0.237 3.737 3.960 0.024 0.000 0.215 178 G C 0.005 174.912 174.900 0.011 0.000 1.023 178 G CA -0.531 44.575 45.100 0.010 0.000 0.626 178 G HN 0.416 nan 8.290 nan 0.000 0.503 179 N N 1.181 119.882 118.700 0.001 0.000 2.479 179 N HA 0.531 5.286 4.740 0.024 0.000 0.285 179 N C 0.536 176.044 175.510 -0.003 0.000 1.075 179 N CA -0.292 52.755 53.050 -0.004 0.000 0.967 179 N CB 1.335 39.808 38.487 -0.023 0.000 1.137 179 N HN 0.375 nan 8.380 nan 0.000 0.472 180 L N 1.024 122.248 121.223 0.001 0.000 2.490 180 L HA 0.008 4.362 4.340 0.024 0.000 0.274 180 L C 0.737 177.554 176.870 -0.087 0.000 1.201 180 L CA 0.191 55.028 54.840 -0.005 0.000 0.869 180 L CB 0.135 42.206 42.059 0.020 0.000 1.123 180 L HN 0.427 nan 8.230 nan 0.000 0.484 181 D N 4.893 125.246 120.400 -0.077 0.000 2.392 181 D HA 0.218 4.872 4.640 0.024 0.000 0.228 181 D C -1.680 174.464 176.300 -0.259 0.000 1.074 181 D CA -2.241 51.683 54.000 -0.127 0.000 0.838 181 D CB 1.561 42.334 40.800 -0.045 0.000 1.067 181 D HN 0.161 nan 8.370 nan 0.000 0.511 182 P HA -0.087 nan 4.420 nan 0.000 0.230 182 P C 1.082 178.248 177.300 -0.222 0.000 1.158 182 P CA 0.804 63.407 63.100 -0.830 0.000 0.769 182 P CB -0.063 31.209 31.700 -0.715 0.000 0.807 183 T N -3.422 111.068 114.554 -0.107 0.000 3.055 183 T HA 0.047 4.412 4.350 0.024 0.000 0.265 183 T C 0.881 175.606 174.700 0.042 0.000 1.111 183 T CA 0.428 62.518 62.100 -0.016 0.000 1.118 183 T CB -0.474 68.379 68.868 -0.025 0.000 0.909 183 T HN 0.068 nan 8.240 nan 0.000 0.501 184 K N 1.668 122.116 120.400 0.080 0.000 2.484 184 K HA 0.459 4.793 4.320 0.024 0.000 0.226 184 K C -0.592 176.109 176.600 0.168 0.000 1.031 184 K CA -0.375 55.972 56.287 0.100 0.000 1.026 184 K CB 0.950 33.492 32.500 0.070 0.000 1.412 184 K HN 0.297 nan 8.250 nan 0.000 0.492 185 L N 2.723 124.019 121.223 0.123 0.000 2.467 185 L HA 0.065 4.419 4.340 0.024 0.000 0.270 185 L C 1.035 177.896 176.870 -0.015 0.000 1.205 185 L CA 0.139 54.986 54.840 0.013 0.000 0.828 185 L CB 0.522 42.536 42.059 -0.076 0.000 1.101 185 L HN 0.585 nan 8.230 nan 0.000 0.479 186 L N 3.198 124.376 121.223 -0.075 0.000 2.858 186 L HA 0.151 4.506 4.340 0.024 0.000 0.251 186 L C 1.360 178.227 176.870 -0.005 0.000 1.149 186 L CA 0.106 54.937 54.840 -0.015 0.000 0.955 186 L CB 0.384 42.456 42.059 0.023 0.000 1.289 186 L HN 0.658 nan 8.230 nan 0.000 0.542 187 I N -3.540 116.967 120.570 -0.105 0.000 3.956 187 I HA 0.398 4.582 4.170 0.024 0.000 0.333 187 I C 1.010 177.168 176.117 0.068 0.000 1.302 187 I CA -0.259 61.021 61.300 -0.033 0.000 1.122 187 I CB -0.113 37.557 38.000 -0.550 0.000 1.013 187 I HN -0.026 nan 8.210 nan 0.000 0.405 188 G N 0.491 109.297 108.800 0.010 0.000 2.702 188 G HA2 0.612 4.586 3.960 0.024 0.000 0.254 188 G HA3 0.612 4.586 3.960 0.024 0.000 0.254 188 G C 0.359 175.287 174.900 0.048 0.000 1.380 188 G CA -0.116 45.009 45.100 0.041 0.000 1.042 188 G HN 0.565 nan 8.290 nan 0.000 0.557 189 G N -0.731 108.090 108.800 0.035 0.000 2.566 189 G HA2 -0.273 3.701 3.960 0.024 0.000 0.280 189 G HA3 -0.273 3.701 3.960 0.024 0.000 0.280 189 G C 1.020 175.928 174.900 0.012 0.000 1.225 189 G CA 0.717 45.831 45.100 0.023 0.000 0.966 189 G HN 0.605 nan 8.290 nan 0.000 0.560 190 E N -0.192 120.010 120.200 0.004 0.000 2.106 190 E HA -0.040 4.325 4.350 0.024 0.000 0.192 190 E C 2.973 179.546 176.600 -0.045 0.000 0.984 190 E CA 1.354 57.743 56.400 -0.018 0.000 0.806 190 E CB -0.567 29.130 29.700 -0.006 0.000 0.750 190 E HN 0.408 nan 8.360 nan 0.000 0.458 191 V N 0.879 120.789 119.914 -0.006 0.000 2.287 191 V HA -0.237 3.897 4.120 0.024 0.000 0.248 191 V C 2.404 178.431 176.094 -0.111 0.000 1.053 191 V CA 2.145 64.444 62.300 -0.002 0.000 1.027 191 V CB -1.104 30.769 31.823 0.083 0.000 0.646 191 V HN 0.344 nan 8.190 nan 0.000 0.447 192 G N -0.797 107.997 108.800 -0.010 0.000 2.418 192 G HA2 -0.221 3.753 3.960 0.024 0.000 0.217 192 G HA3 -0.221 3.753 3.960 0.024 0.000 0.217 192 G C 1.453 176.289 174.900 -0.106 0.000 1.158 192 G CA 0.865 45.982 45.100 0.029 0.000 0.771 192 G HN 0.580 nan 8.290 nan 0.000 0.545 193 E N 0.405 120.554 120.200 -0.086 0.000 2.077 193 E HA -0.111 4.253 4.350 0.024 0.000 0.193 193 E C 2.539 179.001 176.600 -0.230 0.000 0.989 193 E CA 1.112 57.451 56.400 -0.102 0.000 0.800 193 E CB -0.071 29.590 29.700 -0.066 0.000 0.746 193 E HN 0.371 nan 8.360 nan 0.000 0.452 194 K N 0.542 120.715 120.400 -0.378 0.000 2.097 194 K HA -0.060 4.274 4.320 0.024 0.000 0.205 194 K C 2.159 178.131 176.600 -1.046 0.000 1.050 194 K CA 1.001 56.858 56.287 -0.716 0.000 0.938 194 K CB -0.097 31.877 32.500 -0.876 0.000 0.718 194 K HN 0.049 nan 8.250 nan 0.000 0.442 195 A N 1.493 123.770 122.820 -0.906 0.000 1.877 195 A HA -0.149 4.186 4.320 0.024 0.000 0.216 195 A C 2.125 179.547 177.584 -0.271 0.000 1.186 195 A CA 1.339 52.988 52.037 -0.647 0.000 0.620 195 A CB -0.733 17.450 19.000 -1.362 0.000 0.822 195 A HN 0.159 nan 8.150 nan 0.000 0.443 196 L N -1.180 119.911 121.223 -0.220 0.000 2.093 196 L HA -0.207 4.148 4.340 0.024 0.000 0.208 196 L C 2.864 179.746 176.870 0.020 0.000 1.085 196 L CA 1.605 56.461 54.840 0.027 0.000 0.755 196 L CB -0.464 41.655 42.059 0.101 0.000 0.904 196 L HN 0.460 nan 8.230 nan 0.000 0.435 197 Q N 0.171 119.937 119.800 -0.056 0.000 2.050 197 Q HA -0.240 4.114 4.340 0.024 0.000 0.202 197 Q C 2.016 178.032 176.000 0.027 0.000 0.980 197 Q CA 1.829 57.621 55.803 -0.019 0.000 0.840 197 Q CB -0.457 28.241 28.738 -0.066 0.000 0.898 197 Q HN 0.409 nan 8.270 nan 0.000 0.424 198 F N 0.072 119.952 119.950 -0.117 0.000 2.126 198 F HA -0.158 4.383 4.527 0.024 0.000 0.299 198 F C 1.668 177.493 175.800 0.041 0.000 1.096 198 F CA 1.461 59.452 58.000 -0.015 0.000 1.255 198 F CB -0.329 38.672 39.000 0.002 0.000 0.997 198 F HN 0.133 nan 8.300 nan 0.000 0.479 199 I N 0.399 120.879 120.570 -0.150 0.000 2.179 199 I HA -0.322 3.863 4.170 0.024 0.000 0.242 199 I C 2.423 178.488 176.117 -0.088 0.000 1.088 199 I CA 1.542 62.772 61.300 -0.117 0.000 1.357 199 I CB -0.591 37.524 38.000 0.193 0.000 1.051 199 I HN 0.069 nan 8.210 nan 0.000 0.409 200 K N 0.627 121.024 120.400 -0.004 0.000 2.044 200 K HA -0.233 4.102 4.320 0.024 0.000 0.210 200 K C 1.721 178.302 176.600 -0.031 0.000 1.049 200 K CA 1.924 58.238 56.287 0.046 0.000 0.927 200 K CB -0.278 32.347 32.500 0.208 0.000 0.713 200 K HN 0.283 nan 8.250 nan 0.000 0.443 201 D N 0.897 121.267 120.400 -0.051 0.000 2.178 201 D HA -0.133 4.522 4.640 0.024 0.000 0.201 201 D C 1.798 178.067 176.300 -0.053 0.000 0.980 201 D CA 0.826 54.749 54.000 -0.129 0.000 0.842 201 D CB -0.158 40.534 40.800 -0.179 0.000 0.948 201 D HN 0.157 nan 8.370 nan 0.000 0.472 202 L N 0.002 121.216 121.223 -0.014 0.000 2.187 202 L HA -0.154 4.201 4.340 0.024 0.000 0.213 202 L C 2.487 179.398 176.870 0.068 0.000 1.100 202 L CA 0.992 55.920 54.840 0.148 0.000 0.765 202 L CB -0.113 41.980 42.059 0.057 0.000 0.904 202 L HN -0.005 nan 8.230 nan 0.000 0.437 203 R N -0.726 119.671 120.500 -0.171 0.000 2.072 203 R HA -0.001 4.354 4.340 0.024 0.000 0.214 203 R C 2.037 178.160 176.300 -0.295 0.000 1.168 203 R CA 0.684 56.565 56.100 -0.365 0.000 1.020 203 R CB -0.032 29.768 30.300 -0.833 0.000 0.914 203 R HN 0.079 nan 8.270 nan 0.000 0.449 204 F N 0.853 120.802 119.950 -0.003 0.000 2.664 204 F HA 0.278 4.820 4.527 0.024 0.000 0.296 204 F C 2.109 177.869 175.800 -0.068 0.000 1.125 204 F CA 0.500 58.485 58.000 -0.026 0.000 1.444 204 F CB 0.087 39.069 39.000 -0.031 0.000 1.114 204 F HN 0.055 nan 8.300 nan 0.000 0.576 205 K N -0.946 119.446 120.400 -0.014 0.000 2.309 205 K HA 0.008 4.342 4.320 0.024 0.000 0.210 205 K C 1.460 177.980 176.600 -0.134 0.000 1.114 205 K CA 0.563 56.743 56.287 -0.179 0.000 0.912 205 K CB -0.185 32.017 32.500 -0.497 0.000 1.198 205 K HN 0.082 nan 8.250 nan 0.000 0.471 206 Y N 1.119 121.490 120.300 0.118 0.000 2.519 206 Y HA 0.146 4.711 4.550 0.024 0.000 0.287 206 Y C 0.415 176.362 175.900 0.078 0.000 1.128 206 Y CA 0.323 58.494 58.100 0.117 0.000 1.282 206 Y CB -0.404 38.170 38.460 0.190 0.000 1.027 206 Y HN 0.285 nan 8.280 nan 0.000 0.551 207 N N 0.086 118.888 118.700 0.170 0.000 2.738 207 N HA -0.204 4.550 4.740 0.024 0.000 0.249 207 N C -0.022 175.571 175.510 0.138 0.000 1.047 207 N CA 0.489 53.608 53.050 0.115 0.000 0.707 207 N CB -1.225 37.318 38.487 0.093 0.000 0.937 207 N HN 0.439 nan 8.380 nan 0.000 0.545 208 L N -1.680 119.652 121.223 0.181 0.000 2.362 208 L HA 0.245 4.599 4.340 0.024 0.000 0.204 208 L C 0.302 177.286 176.870 0.189 0.000 1.060 208 L CA 0.427 55.404 54.840 0.228 0.000 0.827 208 L CB 0.341 42.618 42.059 0.364 0.000 1.027 208 L HN 0.088 nan 8.230 nan 0.000 0.474 209 V N 2.087 122.073 119.914 0.120 0.000 2.305 209 V HA 0.314 4.449 4.120 0.024 0.000 0.275 209 V C -2.182 173.877 176.094 -0.057 0.000 1.020 209 V CA -1.456 60.851 62.300 0.011 0.000 0.811 209 V CB 0.866 32.700 31.823 0.019 0.000 1.031 209 V HN -0.001 nan 8.190 nan 0.000 0.439 210 P HA 0.195 nan 4.420 nan 0.000 0.277 210 P C -0.114 177.141 177.300 -0.075 0.000 1.276 210 P CA -0.321 62.757 63.100 -0.036 0.000 0.788 210 P CB 0.876 32.601 31.700 0.042 0.000 1.114 211 E N -0.499 119.676 120.200 -0.041 0.000 2.467 211 E HA 0.229 4.594 4.350 0.024 0.000 0.264 211 E C 1.218 177.789 176.600 -0.047 0.000 1.020 211 E CA 1.422 57.803 56.400 -0.033 0.000 0.945 211 E CB -0.815 28.894 29.700 0.016 0.000 0.942 211 E HN 0.783 nan 8.360 nan 0.000 0.449 212 G N 2.199 110.966 108.800 -0.056 0.000 2.225 212 G HA2 -0.252 3.722 3.960 0.024 0.000 0.254 212 G HA3 -0.252 3.722 3.960 0.024 0.000 0.254 212 G C -0.005 174.831 174.900 -0.106 0.000 0.988 212 G CA 0.087 45.149 45.100 -0.063 0.000 0.625 212 G HN 0.644 nan 8.290 nan 0.000 0.527 213 V N 3.246 123.070 119.914 -0.151 0.000 2.397 213 V HA 0.493 4.628 4.120 0.024 0.000 0.262 213 V C 0.469 176.425 176.094 -0.229 0.000 1.047 213 V CA 0.260 62.431 62.300 -0.215 0.000 1.003 213 V CB 0.647 32.304 31.823 -0.276 0.000 1.037 213 V HN 0.586 nan 8.190 nan 0.000 0.480 214 D N 3.101 123.385 120.400 -0.193 0.000 2.650 214 D HA 0.147 4.802 4.640 0.024 0.000 0.255 214 D C 1.034 177.222 176.300 -0.187 0.000 1.135 214 D CA -0.900 52.995 54.000 -0.175 0.000 1.099 214 D CB 0.549 41.293 40.800 -0.093 0.000 1.273 214 D HN 0.188 nan 8.370 nan 0.000 0.628 215 Y N 0.217 120.379 120.300 -0.230 0.000 2.069 215 Y HA -0.131 4.433 4.550 0.024 0.000 0.278 215 Y C 2.376 178.223 175.900 -0.090 0.000 1.175 215 Y CA 2.921 60.904 58.100 -0.194 0.000 1.134 215 Y CB -0.628 37.742 38.460 -0.152 0.000 0.965 215 Y HN 0.504 nan 8.280 nan 0.000 0.498 216 G N -1.151 107.680 108.800 0.051 0.000 2.408 216 G HA2 -0.198 3.777 3.960 0.024 0.000 0.217 216 G HA3 -0.198 3.777 3.960 0.024 0.000 0.217 216 G C 1.688 176.547 174.900 -0.069 0.000 1.150 216 G CA 1.156 46.279 45.100 0.037 0.000 0.776 216 G HN 0.378 nan 8.290 nan 0.000 0.542 217 V N 1.488 121.333 119.914 -0.116 0.000 2.261 217 V HA -0.133 4.002 4.120 0.024 0.000 0.246 217 V C 3.303 179.274 176.094 -0.206 0.000 1.047 217 V CA 2.138 64.346 62.300 -0.152 0.000 1.015 217 V CB -0.853 30.861 31.823 -0.182 0.000 0.642 217 V HN 0.461 nan 8.190 nan 0.000 0.446 218 A N -0.125 122.533 122.820 -0.270 0.000 1.898 218 A HA -0.255 4.080 4.320 0.024 0.000 0.216 218 A C 2.044 179.518 177.584 -0.182 0.000 1.181 218 A CA 2.018 53.891 52.037 -0.272 0.000 0.620 218 A CB -0.668 18.140 19.000 -0.320 0.000 0.819 218 A HN 0.581 nan 8.150 nan 0.000 0.442 219 D N -0.657 119.587 120.400 -0.259 0.000 2.117 219 D HA -0.029 4.626 4.640 0.024 0.000 0.198 219 D C 1.991 178.338 176.300 0.078 0.000 0.982 219 D CA 1.633 55.574 54.000 -0.098 0.000 0.828 219 D CB -0.425 40.230 40.800 -0.241 0.000 0.967 219 D HN 0.286 nan 8.370 nan 0.000 0.464 220 G N 0.244 109.056 108.800 0.021 0.000 2.446 220 G HA2 -0.232 3.742 3.960 0.024 0.000 0.217 220 G HA3 -0.232 3.742 3.960 0.024 0.000 0.217 220 G C 1.750 176.682 174.900 0.054 0.000 1.168 220 G CA 1.296 46.429 45.100 0.055 0.000 0.771 220 G HN 0.424 nan 8.290 nan 0.000 0.551 221 A N 0.147 122.974 122.820 0.013 0.000 1.917 221 A HA -0.013 4.321 4.320 0.024 0.000 0.219 221 A C 2.216 179.839 177.584 0.065 0.000 1.182 221 A CA 1.719 53.772 52.037 0.027 0.000 0.633 221 A CB -0.564 18.404 19.000 -0.053 0.000 0.819 221 A HN 0.376 nan 8.150 nan 0.000 0.448 222 F N 0.324 120.216 119.950 -0.098 0.000 2.163 222 F HA -0.061 4.480 4.527 0.023 0.000 0.297 222 F C 2.261 177.947 175.800 -0.191 0.000 1.094 222 F CA 1.897 59.787 58.000 -0.183 0.000 1.290 222 F CB -0.107 38.680 39.000 -0.355 0.000 1.017 222 F HN 0.096 nan 8.300 nan 0.000 0.483 223 K N -0.046 120.391 120.400 0.061 0.000 2.063 223 K HA -0.199 4.135 4.320 0.024 0.000 0.208 223 K C 1.623 178.235 176.600 0.019 0.000 1.048 223 K CA 1.762 58.101 56.287 0.086 0.000 0.928 223 K CB -0.390 32.238 32.500 0.214 0.000 0.713 223 K HN 0.232 nan 8.250 nan 0.000 0.442 224 D N -0.876 119.540 120.400 0.027 0.000 2.218 224 D HA -0.072 4.582 4.640 0.024 0.000 0.204 224 D C 1.208 177.508 176.300 0.000 0.000 0.976 224 D CA 1.396 55.411 54.000 0.025 0.000 0.853 224 D CB 0.054 40.881 40.800 0.044 0.000 0.939 224 D HN 0.485 nan 8.370 nan 0.000 0.481 225 G N -0.267 108.506 108.800 -0.044 0.000 2.141 225 G HA2 -0.237 3.738 3.960 0.024 0.000 0.231 225 G HA3 -0.237 3.738 3.960 0.024 0.000 0.231 225 G C 0.981 175.962 174.900 0.136 0.000 0.984 225 G CA 0.483 45.570 45.100 -0.022 0.000 0.660 225 G HN 0.523 nan 8.290 nan 0.000 0.525 226 A N -0.959 121.916 122.820 0.091 0.000 2.251 226 A HA 0.688 5.022 4.320 0.024 0.000 0.209 226 A C 0.703 178.296 177.584 0.015 0.000 1.187 226 A CA 1.228 53.337 52.037 0.121 0.000 0.823 226 A CB 0.212 19.299 19.000 0.144 0.000 0.846 226 A HN 1.313 nan 8.150 nan 0.000 0.486 227 L N -1.384 119.802 121.223 -0.062 0.000 2.372 227 L HA 0.717 5.071 4.340 0.024 0.000 0.274 227 L C 0.908 177.695 176.870 -0.138 0.000 0.988 227 L CA 0.085 54.890 54.840 -0.057 0.000 0.833 227 L CB 1.278 43.418 42.059 0.135 0.000 1.236 227 L HN 0.073 nan 8.230 nan 0.000 0.410 228 A N 5.718 128.365 122.820 -0.289 0.000 1.877 228 A HA 0.125 4.459 4.320 0.024 0.000 0.216 228 A C 0.790 178.569 177.584 0.326 0.000 1.186 228 A CA 1.333 53.293 52.037 -0.128 0.000 0.620 228 A CB -0.159 18.736 19.000 -0.174 0.000 0.822 228 A HN 0.650 nan 8.150 nan 0.000 0.443 229 M N -1.070 118.766 119.600 0.392 0.000 2.386 229 M HA 0.601 5.095 4.480 0.024 0.000 0.293 229 M C -1.227 175.364 176.300 0.486 0.000 1.120 229 M CA -0.016 55.599 55.300 0.525 0.000 0.909 229 M CB 2.738 35.669 32.600 0.552 0.000 1.661 229 M HN 0.312 nan 8.290 nan 0.000 0.452 230 I N 2.446 123.170 120.570 0.257 0.000 2.730 230 I HA 0.492 4.677 4.170 0.024 0.000 0.298 230 I C -1.772 174.503 176.117 0.262 0.000 1.089 230 I CA -1.166 60.199 61.300 0.108 0.000 1.041 230 I CB 2.179 40.003 38.000 -0.294 0.000 1.235 230 I HN 0.644 nan 8.210 nan 0.000 0.423 231 L N 7.342 128.790 121.223 0.374 0.000 2.259 231 L HA 0.537 4.892 4.340 0.024 0.000 0.288 231 L C -0.867 176.244 176.870 0.402 0.000 1.051 231 L CA 0.478 55.525 54.840 0.344 0.000 0.824 231 L CB -0.039 42.170 42.059 0.250 0.000 1.206 231 L HN 0.648 nan 8.230 nan 0.000 0.429 232 N N 2.233 121.082 118.700 0.248 0.000 3.020 232 N HA 0.728 5.483 4.740 0.024 0.000 0.248 232 N C -0.848 174.579 175.510 -0.138 0.000 1.480 232 N CA 0.056 53.253 53.050 0.245 0.000 0.874 232 N CB 1.824 40.407 38.487 0.160 0.000 1.433 232 N HN 0.567 nan 8.380 nan 0.000 0.530 233 G N -0.545 107.765 108.800 -0.816 0.000 2.667 233 G HA2 0.476 4.451 3.960 0.024 0.000 0.310 233 G HA3 0.476 4.451 3.960 0.024 0.000 0.310 233 G C -1.980 172.023 174.900 -1.494 0.000 1.259 233 G CA -1.119 43.113 45.100 -1.448 0.000 1.019 233 G HN 0.441 nan 8.290 nan 0.000 0.496 234 P HA -0.067 nan 4.420 nan 0.000 0.226 234 P C 1.306 178.255 177.300 -0.585 0.000 1.153 234 P CA 0.921 63.596 63.100 -0.708 0.000 0.777 234 P CB -0.055 31.189 31.700 -0.760 0.000 0.794 235 W N 0.649 121.789 121.300 -0.266 0.000 2.424 235 W HA 0.078 4.752 4.660 0.023 0.000 0.264 235 W C 1.683 178.023 176.519 -0.297 0.000 1.229 235 W CA 1.019 58.198 57.345 -0.277 0.000 1.208 235 W CB -1.815 27.534 29.460 -0.185 0.000 1.127 235 W HN -0.061 nan 8.180 nan 0.000 0.588 236 A N 0.554 123.031 122.820 -0.572 0.000 2.195 236 A HA 0.209 4.544 4.320 0.024 0.000 0.210 236 A C 1.921 178.888 177.584 -1.029 0.000 1.165 236 A CA 0.373 52.035 52.037 -0.626 0.000 0.806 236 A CB -0.550 18.044 19.000 -0.676 0.000 0.847 236 A HN 0.392 nan 8.150 nan 0.000 0.482 237 L N -0.672 120.088 121.223 -0.772 0.000 2.156 237 L HA -0.070 4.284 4.340 0.024 0.000 0.208 237 L C 2.741 179.415 176.870 -0.326 0.000 1.095 237 L CA 0.914 55.380 54.840 -0.623 0.000 0.770 237 L CB -0.671 41.114 42.059 -0.456 0.000 0.914 237 L HN 0.479 nan 8.230 nan 0.000 0.439 238 G N 0.158 108.766 108.800 -0.320 0.000 2.491 238 G HA2 -0.281 3.694 3.960 0.024 0.000 0.218 238 G HA3 -0.281 3.694 3.960 0.024 0.000 0.218 238 G C 1.166 176.012 174.900 -0.090 0.000 1.180 238 G CA 1.052 46.029 45.100 -0.205 0.000 0.774 238 G HN 0.318 nan 8.290 nan 0.000 0.562 239 D N -0.440 119.892 120.400 -0.114 0.000 2.183 239 D HA -0.052 4.603 4.640 0.024 0.000 0.203 239 D C 2.177 178.599 176.300 0.204 0.000 0.969 239 D CA 0.651 54.668 54.000 0.028 0.000 0.842 239 D CB -0.155 40.670 40.800 0.042 0.000 0.957 239 D HN 0.356 nan 8.370 nan 0.000 0.484 240 Y N 1.577 121.915 120.300 0.063 0.000 2.200 240 Y HA -0.026 4.538 4.550 0.024 0.000 0.290 240 Y C 2.322 178.357 175.900 0.225 0.000 1.137 240 Y CA 0.243 58.432 58.100 0.148 0.000 1.163 240 Y CB -0.692 37.827 38.460 0.098 0.000 0.988 240 Y HN -0.061 nan 8.280 nan 0.000 0.518 241 K N 0.438 121.056 120.400 0.364 0.000 2.057 241 K HA -0.200 4.135 4.320 0.024 0.000 0.207 241 K C 2.180 178.874 176.600 0.156 0.000 1.049 241 K CA 1.586 58.035 56.287 0.270 0.000 0.931 241 K CB -0.160 32.447 32.500 0.178 0.000 0.714 241 K HN 0.160 nan 8.250 nan 0.000 0.440 242 K N 0.737 121.211 120.400 0.124 0.000 2.097 242 K HA -0.076 4.259 4.320 0.024 0.000 0.205 242 K C 1.673 178.331 176.600 0.096 0.000 1.050 242 K CA 1.213 57.554 56.287 0.090 0.000 0.938 242 K CB -0.004 32.539 32.500 0.072 0.000 0.718 242 K HN 0.125 nan 8.250 nan 0.000 0.442 243 A N 0.891 123.789 122.820 0.130 0.000 2.259 243 A HA 0.039 4.373 4.320 0.024 0.000 0.208 243 A C -0.058 177.576 177.584 0.084 0.000 1.201 243 A CA 0.286 52.387 52.037 0.106 0.000 0.824 243 A CB -0.041 19.036 19.000 0.127 0.000 0.838 243 A HN 0.320 nan 8.150 nan 0.000 0.485 244 K N -1.624 118.834 120.400 0.096 0.000 3.209 244 K HA -0.138 4.197 4.320 0.024 0.000 0.289 244 K C -0.108 176.519 176.600 0.044 0.000 1.191 244 K CA 0.847 57.170 56.287 0.059 0.000 0.851 244 K CB -3.021 29.493 32.500 0.023 0.000 1.242 244 K HN 0.341 nan 8.250 nan 0.000 0.480 245 V N 1.856 121.828 119.914 0.098 0.000 2.529 245 V HA -0.015 4.120 4.120 0.024 0.000 0.292 245 V C 0.839 176.976 176.094 0.071 0.000 1.028 245 V CA -0.135 62.200 62.300 0.058 0.000 1.074 245 V CB 0.955 32.797 31.823 0.030 0.000 0.958 245 V HN 0.149 nan 8.190 nan 0.000 0.481 246 D N 5.364 125.732 120.400 -0.052 0.000 2.393 246 D HA 0.351 5.006 4.640 0.024 0.000 0.232 246 D C -0.387 175.834 176.300 -0.131 0.000 1.192 246 D CA -0.252 53.644 54.000 -0.174 0.000 0.882 246 D CB 0.078 40.794 40.800 -0.141 0.000 1.038 246 D HN 0.326 nan 8.370 nan 0.000 0.499 247 F N 1.091 121.018 119.950 -0.038 0.000 2.470 247 F HA 0.866 5.407 4.527 0.023 0.000 0.329 247 F C 0.482 176.108 175.800 -0.290 0.000 1.072 247 F CA -1.275 56.674 58.000 -0.086 0.000 0.989 247 F CB 1.216 40.279 39.000 0.107 0.000 1.193 247 F HN 0.180 nan 8.300 nan 0.000 0.481 248 G N 1.330 109.802 108.800 -0.548 0.000 2.473 248 G HA2 0.695 4.670 3.960 0.024 0.000 0.321 248 G HA3 0.695 4.670 3.960 0.024 0.000 0.321 248 G C -1.626 172.950 174.900 -0.539 0.000 1.200 248 G CA -1.071 43.565 45.100 -0.774 0.000 0.963 248 G HN 0.755 nan 8.290 nan 0.000 0.483 249 I N 0.908 121.350 120.570 -0.213 0.000 2.406 249 I HA 0.637 4.822 4.170 0.024 0.000 0.290 249 I C 0.269 176.344 176.117 -0.070 0.000 0.999 249 I CA -0.498 60.680 61.300 -0.203 0.000 1.124 249 I CB 2.011 39.749 38.000 -0.436 0.000 1.289 249 I HN 0.633 nan 8.210 nan 0.000 0.441 250 A N 7.557 130.368 122.820 -0.016 0.000 2.556 250 A HA 0.898 5.233 4.320 0.024 0.000 0.294 250 A C -2.876 174.657 177.584 -0.084 0.000 1.091 250 A CA -1.617 50.418 52.037 -0.003 0.000 0.704 250 A CB 1.598 20.647 19.000 0.081 0.000 1.300 250 A HN 0.361 nan 8.150 nan 0.000 0.406 251 P HA 0.248 nan 4.420 nan 0.000 0.269 251 P C -0.602 176.449 177.300 -0.415 0.000 1.215 251 P CA 0.100 63.157 63.100 -0.071 0.000 0.780 251 P CB 0.219 31.985 31.700 0.111 0.000 0.898 252 F N 4.037 123.257 119.950 -1.217 0.000 2.429 252 F HA 0.273 4.814 4.527 0.024 0.000 0.348 252 F C -1.716 173.597 175.800 -0.811 0.000 1.109 252 F CA -2.054 55.195 58.000 -1.251 0.000 1.232 252 F CB 0.117 37.963 39.000 -1.923 0.000 1.157 252 F HN 0.232 nan 8.300 nan 0.000 0.564 253 P HA -0.003 nan 4.420 nan 0.000 0.267 253 P C -0.836 176.362 177.300 -0.170 0.000 1.200 253 P CA -0.082 62.708 63.100 -0.516 0.000 0.772 253 P CB 0.519 31.882 31.700 -0.561 0.000 0.855 254 V N 4.720 124.589 119.914 -0.075 0.000 2.521 254 V HA 0.097 4.231 4.120 0.024 0.000 0.286 254 V C -1.765 174.133 176.094 -0.326 0.000 1.034 254 V CA -1.183 61.062 62.300 -0.092 0.000 1.045 254 V CB -0.144 31.616 31.823 -0.105 0.000 0.974 254 V HN 0.575 nan 8.190 nan 0.000 0.480 255 P HA 0.175 nan 4.420 nan 0.000 0.269 255 P C -2.543 174.158 177.300 -0.998 0.000 1.215 255 P CA -1.271 61.057 63.100 -1.287 0.000 0.780 255 P CB -0.261 30.300 31.700 -1.899 0.000 0.898 256 P HA 0.053 nan 4.420 nan 0.000 0.271 256 P C 0.832 177.981 177.300 -0.252 0.000 1.216 256 P CA 0.711 63.484 63.100 -0.544 0.000 0.771 256 P CB 0.358 31.769 31.700 -0.482 0.000 0.864 257 G N 1.998 110.711 108.800 -0.144 0.000 2.241 257 G HA2 -0.205 3.770 3.960 0.024 0.000 0.244 257 G HA3 -0.205 3.770 3.960 0.024 0.000 0.244 257 G C 0.369 175.258 174.900 -0.018 0.000 0.998 257 G CA 0.078 45.188 45.100 0.017 0.000 0.621 257 G HN 0.883 nan 8.290 nan 0.000 0.519 258 A N 0.852 123.403 122.820 -0.448 0.000 2.409 258 A HA 0.615 4.949 4.320 0.024 0.000 0.267 258 A C 1.363 178.761 177.584 -0.310 0.000 1.127 258 A CA 0.962 52.570 52.037 -0.715 0.000 0.795 258 A CB 0.323 18.553 19.000 -1.282 0.000 1.061 258 A HN 0.928 nan 8.150 nan 0.000 0.502 259 K N 1.916 122.214 120.400 -0.169 0.000 2.296 259 K HA 0.003 4.338 4.320 0.024 0.000 0.200 259 K C -0.142 176.397 176.600 -0.102 0.000 1.048 259 K CA 0.668 56.899 56.287 -0.094 0.000 0.966 259 K CB 0.002 32.481 32.500 -0.035 0.000 0.754 259 K HN 0.551 nan 8.250 nan 0.000 0.466 260 N N 1.220 119.836 118.700 -0.141 0.000 2.328 260 N HA 0.382 5.137 4.740 0.024 0.000 0.299 260 N C -2.872 172.560 175.510 -0.129 0.000 1.179 260 N CA -2.367 50.616 53.050 -0.112 0.000 0.793 260 N CB 1.549 39.981 38.487 -0.092 0.000 1.366 260 N HN -0.159 nan 8.380 nan 0.000 0.493 261 P HA -0.002 nan 4.420 nan 0.000 0.269 261 P C -0.298 176.993 177.300 -0.014 0.000 1.215 261 P CA -0.203 62.879 63.100 -0.030 0.000 0.780 261 P CB 0.481 32.185 31.700 0.007 0.000 0.898 262 W N 2.957 124.181 121.300 -0.128 0.000 2.314 262 W HA 0.341 5.015 4.660 0.023 0.000 0.339 262 W C -0.021 176.446 176.519 -0.087 0.000 1.293 262 W CA 1.165 58.447 57.345 -0.104 0.000 1.288 262 W CB 0.178 29.635 29.460 -0.005 0.000 1.186 262 W HN 0.470 nan 8.180 nan 0.000 0.566 263 G N 7.799 116.005 108.800 -0.991 0.000 2.739 263 G HA2 0.448 4.423 3.960 0.024 0.000 0.292 263 G HA3 0.448 4.423 3.960 0.024 0.000 0.292 263 G C -3.105 171.115 174.900 -1.134 0.000 1.444 263 G CA -1.285 43.220 45.100 -0.991 0.000 1.144 263 G HN 0.343 nan 8.290 nan 0.000 0.550 264 P HA 0.504 nan 4.420 nan 0.000 0.278 264 P C -0.464 176.781 177.300 -0.093 0.000 1.266 264 P CA -0.745 62.015 63.100 -0.565 0.000 0.807 264 P CB 1.169 32.648 31.700 -0.369 0.000 1.094 265 F N -0.203 119.757 119.950 0.017 0.000 2.563 265 F HA 0.082 4.623 4.527 0.024 0.000 0.363 265 F C 1.026 176.812 175.800 -0.023 0.000 1.123 265 F CA 0.538 58.496 58.000 -0.069 0.000 1.307 265 F CB -0.469 38.416 39.000 -0.191 0.000 1.115 265 F HN 0.000 nan 8.300 nan 0.000 0.592 266 L N 2.950 124.315 121.223 0.236 0.000 2.289 266 L HA 0.615 4.969 4.340 0.024 0.000 0.285 266 L C 0.556 177.546 176.870 0.200 0.000 1.049 266 L CA -0.549 54.341 54.840 0.084 0.000 0.804 266 L CB 1.027 43.048 42.059 -0.063 0.000 1.195 266 L HN 0.714 nan 8.230 nan 0.000 0.428 267 G N 2.316 111.218 108.800 0.169 0.000 2.452 267 G HA2 0.617 4.591 3.960 0.024 0.000 0.324 267 G HA3 0.617 4.591 3.960 0.024 0.000 0.324 267 G C -1.158 173.875 174.900 0.221 0.000 1.214 267 G CA -0.382 44.854 45.100 0.227 0.000 0.947 267 G HN 0.290 nan 8.290 nan 0.000 0.478 268 V N 2.647 122.826 119.914 0.441 0.000 2.384 268 V HA 0.364 4.498 4.120 0.024 0.000 0.287 268 V C -0.459 175.872 176.094 0.394 0.000 1.020 268 V CA -0.907 61.580 62.300 0.313 0.000 0.850 268 V CB 1.484 33.436 31.823 0.215 0.000 0.987 268 V HN 0.669 nan 8.190 nan 0.000 0.436 269 Q N 2.811 122.786 119.800 0.292 0.000 2.256 269 Q HA 0.655 5.009 4.340 0.024 0.000 0.254 269 Q C 0.182 176.242 176.000 0.099 0.000 0.916 269 Q CA -0.088 55.883 55.803 0.281 0.000 0.932 269 Q CB 2.347 31.301 28.738 0.361 0.000 1.207 269 Q HN 0.960 nan 8.270 nan 0.000 0.426 270 G N 0.310 109.119 108.800 0.014 0.000 2.660 270 G HA2 0.507 4.481 3.960 0.024 0.000 0.294 270 G HA3 0.507 4.481 3.960 0.024 0.000 0.294 270 G C -1.075 173.644 174.900 -0.302 0.000 1.369 270 G CA -0.492 44.266 45.100 -0.570 0.000 0.912 270 G HN 0.344 nan 8.290 nan 0.000 0.479 271 V N 0.693 120.400 119.914 -0.346 0.000 2.498 271 V HA 0.516 4.651 4.120 0.024 0.000 0.279 271 V C 0.563 176.559 176.094 -0.164 0.000 1.048 271 V CA -0.434 61.738 62.300 -0.213 0.000 0.967 271 V CB 0.901 32.586 31.823 -0.230 0.000 0.988 271 V HN 0.858 nan 8.190 nan 0.000 0.473 272 V N 3.374 123.236 119.914 -0.087 0.000 2.769 272 V HA 0.791 4.925 4.120 0.024 0.000 0.312 272 V C -0.476 175.601 176.094 -0.028 0.000 1.061 272 V CA -0.735 61.550 62.300 -0.025 0.000 0.931 272 V CB 1.849 33.685 31.823 0.021 0.000 1.010 272 V HN 0.450 nan 8.190 nan 0.000 0.433 273 V N 3.033 122.963 119.914 0.027 0.000 2.483 273 V HA 0.423 4.558 4.120 0.024 0.000 0.295 273 V C 0.286 176.486 176.094 0.175 0.000 1.035 273 V CA -0.548 61.782 62.300 0.050 0.000 0.896 273 V CB 1.601 33.406 31.823 -0.031 0.000 0.986 273 V HN 1.024 nan 8.190 nan 0.000 0.447 274 N N 3.187 122.035 118.700 0.246 0.000 2.438 274 N HA 0.119 4.873 4.740 0.024 0.000 0.267 274 N C 1.000 176.570 175.510 0.100 0.000 1.222 274 N CA 0.530 53.742 53.050 0.270 0.000 0.930 274 N CB 1.679 40.228 38.487 0.103 0.000 1.083 274 N HN 0.810 nan 8.380 nan 0.000 0.476 275 A N 4.254 127.118 122.820 0.073 0.000 2.131 275 A HA -0.152 4.183 4.320 0.024 0.000 0.220 275 A C 0.798 178.204 177.584 -0.296 0.000 1.158 275 A CA 1.175 53.143 52.037 -0.114 0.000 0.665 275 A CB -0.503 18.381 19.000 -0.193 0.000 0.795 275 A HN 0.784 nan 8.150 nan 0.000 0.460 276 Y N -0.307 119.960 120.300 -0.055 0.000 2.524 276 Y HA 0.276 4.840 4.550 0.024 0.000 0.266 276 Y C 1.282 177.133 175.900 -0.081 0.000 1.180 276 Y CA -0.038 58.016 58.100 -0.076 0.000 1.244 276 Y CB 0.011 38.399 38.460 -0.120 0.000 1.125 276 Y HN 0.185 nan 8.280 nan 0.000 0.524 277 S N 1.336 117.054 115.700 0.029 0.000 2.525 277 S HA -0.008 4.477 4.470 0.024 0.000 0.285 277 S C 1.148 175.747 174.600 -0.001 0.000 1.283 277 S CA -0.456 57.742 58.200 -0.003 0.000 1.072 277 S CB 0.378 63.569 63.200 -0.016 0.000 0.867 277 S HN 0.202 nan 8.310 nan 0.000 0.492 278 K N 3.404 123.801 120.400 -0.005 0.000 2.569 278 K HA 0.110 4.445 4.320 0.024 0.000 0.193 278 K C 0.289 176.885 176.600 -0.007 0.000 1.026 278 K CA 0.193 56.478 56.287 -0.003 0.000 1.093 278 K CB -0.656 31.841 32.500 -0.005 0.000 0.849 278 K HN 0.522 nan 8.250 nan 0.000 0.509 279 N N 0.544 119.237 118.700 -0.012 0.000 2.639 279 N HA 0.103 4.858 4.740 0.024 0.000 0.265 279 N C 0.212 175.711 175.510 -0.018 0.000 1.689 279 N CA -0.016 53.028 53.050 -0.009 0.000 0.813 279 N CB 0.325 38.808 38.487 -0.008 0.000 1.353 279 N HN -0.143 nan 8.380 nan 0.000 0.510 280 K N -0.749 119.638 120.400 -0.021 0.000 2.063 280 K HA -0.085 4.249 4.320 0.024 0.000 0.208 280 K C 1.236 177.780 176.600 -0.094 0.000 1.048 280 K CA 1.753 58.008 56.287 -0.054 0.000 0.928 280 K CB 0.118 32.605 32.500 -0.022 0.000 0.713 280 K HN 0.235 nan 8.250 nan 0.000 0.442 281 T N 1.246 115.778 114.554 -0.037 0.000 2.635 281 T HA -0.207 4.158 4.350 0.024 0.000 0.267 281 T C 1.889 176.580 174.700 -0.014 0.000 1.040 281 T CA 1.594 63.678 62.100 -0.027 0.000 1.156 281 T CB -0.187 68.695 68.868 0.023 0.000 0.863 281 T HN 0.180 nan 8.240 nan 0.000 0.430 282 Q N 0.511 120.332 119.800 0.034 0.000 2.083 282 Q HA 0.216 4.571 4.340 0.024 0.000 0.198 282 Q C 2.520 178.552 176.000 0.053 0.000 0.969 282 Q CA 1.414 57.296 55.803 0.130 0.000 0.838 282 Q CB -0.799 28.031 28.738 0.155 0.000 0.900 282 Q HN 0.545 nan 8.270 nan 0.000 0.436 283 A N -0.255 122.550 122.820 -0.024 0.000 1.892 283 A HA -0.202 4.132 4.320 0.024 0.000 0.218 283 A C 2.277 179.783 177.584 -0.130 0.000 1.188 283 A CA 1.910 53.910 52.037 -0.062 0.000 0.631 283 A CB -0.991 17.971 19.000 -0.064 0.000 0.822 283 A HN 0.237 nan 8.150 nan 0.000 0.447 284 V N 0.803 120.589 119.914 -0.213 0.000 2.295 284 V HA -0.259 3.875 4.120 0.024 0.000 0.246 284 V C 2.345 178.298 176.094 -0.234 0.000 1.049 284 V CA 2.141 64.239 62.300 -0.336 0.000 1.024 284 V CB -1.010 30.398 31.823 -0.693 0.000 0.648 284 V HN 0.552 nan 8.190 nan 0.000 0.447 285 N N -0.210 118.424 118.700 -0.109 0.000 2.120 285 N HA -0.173 4.581 4.740 0.024 0.000 0.188 285 N C 1.682 177.142 175.510 -0.084 0.000 1.024 285 N CA 1.591 54.649 53.050 0.013 0.000 0.852 285 N CB -0.486 38.145 38.487 0.240 0.000 1.003 285 N HN 0.518 nan 8.380 nan 0.000 0.424 286 F N 1.769 121.378 119.950 -0.569 0.000 2.146 286 F HA 0.001 4.543 4.527 0.025 0.000 0.298 286 F C 2.183 177.676 175.800 -0.511 0.000 1.096 286 F CA 1.115 58.478 58.000 -1.062 0.000 1.275 286 F CB -0.707 37.482 39.000 -1.352 0.000 1.008 286 F HN 0.023 nan 8.300 nan 0.000 0.480 287 A N 0.477 122.983 122.820 -0.523 0.000 1.917 287 A HA -0.264 4.071 4.320 0.024 0.000 0.219 287 A C 2.267 179.599 177.584 -0.419 0.000 1.182 287 A CA 2.169 53.909 52.037 -0.497 0.000 0.633 287 A CB -0.776 18.034 19.000 -0.316 0.000 0.819 287 A HN 0.497 nan 8.150 nan 0.000 0.448 288 K N -0.633 119.569 120.400 -0.330 0.000 2.148 288 K HA -0.100 4.235 4.320 0.024 0.000 0.204 288 K C 2.189 178.657 176.600 -0.221 0.000 1.050 288 K CA 1.635 57.754 56.287 -0.281 0.000 0.942 288 K CB -0.390 31.971 32.500 -0.231 0.000 0.724 288 K HN 0.758 nan 8.250 nan 0.000 0.446 289 T N -0.080 114.344 114.554 -0.216 0.000 2.833 289 T HA -0.099 4.265 4.350 0.024 0.000 0.269 289 T C 1.811 176.412 174.700 -0.164 0.000 1.054 289 T CA 0.934 62.956 62.100 -0.131 0.000 1.135 289 T CB -0.334 68.517 68.868 -0.028 0.000 0.869 289 T HN 0.098 nan 8.240 nan 0.000 0.466 290 L N 1.373 122.416 121.223 -0.300 0.000 2.313 290 L HA 0.154 4.508 4.340 0.024 0.000 0.214 290 L C 2.345 179.239 176.870 0.039 0.000 1.119 290 L CA 0.556 55.304 54.840 -0.153 0.000 0.809 290 L CB -0.255 41.633 42.059 -0.285 0.000 0.933 290 L HN 0.375 nan 8.230 nan 0.000 0.449 291 V N -4.336 115.537 119.914 -0.067 0.000 3.319 291 V HA 0.165 4.300 4.120 0.024 0.000 0.317 291 V C 1.013 177.132 176.094 0.042 0.000 1.411 291 V CA -0.226 62.045 62.300 -0.050 0.000 1.112 291 V CB -0.771 30.992 31.823 -0.101 0.000 1.031 291 V HN 0.332 nan 8.190 nan 0.000 0.448 292 T N -1.847 112.737 114.554 0.051 0.000 2.903 292 T HA 0.392 4.757 4.350 0.024 0.000 0.314 292 T C 1.698 176.463 174.700 0.108 0.000 1.078 292 T CA 0.514 62.664 62.100 0.083 0.000 1.114 292 T CB 1.176 70.087 68.868 0.072 0.000 0.987 292 T HN 0.591 nan 8.240 nan 0.000 0.548 293 G N 1.405 110.265 108.800 0.100 0.000 2.556 293 G HA2 -0.340 3.634 3.960 0.024 0.000 0.220 293 G HA3 -0.340 3.634 3.960 0.024 0.000 0.220 293 G C 1.554 176.525 174.900 0.119 0.000 1.156 293 G CA 1.093 46.250 45.100 0.095 0.000 0.766 293 G HN 0.872 nan 8.290 nan 0.000 0.583 294 R N -0.024 120.549 120.500 0.122 0.000 2.081 294 R HA -0.076 4.278 4.340 0.024 0.000 0.235 294 R C 2.417 178.842 176.300 0.209 0.000 1.131 294 R CA 1.510 57.694 56.100 0.141 0.000 0.960 294 R CB -0.235 30.137 30.300 0.120 0.000 0.856 294 R HN 0.280 nan 8.270 nan 0.000 0.436 295 N N 0.388 119.238 118.700 0.250 0.000 2.216 295 N HA -0.085 4.670 4.740 0.024 0.000 0.183 295 N C 1.780 177.559 175.510 0.448 0.000 1.017 295 N CA 0.937 54.251 53.050 0.440 0.000 0.861 295 N CB -0.057 38.692 38.487 0.437 0.000 0.986 295 N HN 0.231 nan 8.380 nan 0.000 0.428 296 L N 0.128 121.530 121.223 0.298 0.000 2.046 296 L HA -0.135 4.220 4.340 0.024 0.000 0.208 296 L C 2.203 179.230 176.870 0.262 0.000 1.077 296 L CA 0.812 55.838 54.840 0.310 0.000 0.747 296 L CB -0.469 41.693 42.059 0.172 0.000 0.896 296 L HN -0.024 nan 8.230 nan 0.000 0.432 297 V N 0.057 120.084 119.914 0.188 0.000 2.307 297 V HA -0.280 3.854 4.120 0.024 0.000 0.245 297 V C 2.777 178.936 176.094 0.107 0.000 1.045 297 V CA 1.782 64.160 62.300 0.130 0.000 1.024 297 V CB -0.824 31.065 31.823 0.110 0.000 0.651 297 V HN 0.478 nan 8.190 nan 0.000 0.449 298 A N -0.465 122.458 122.820 0.172 0.000 1.883 298 A HA -0.281 4.054 4.320 0.024 0.000 0.217 298 A C 2.128 179.707 177.584 -0.007 0.000 1.186 298 A CA 2.228 54.375 52.037 0.183 0.000 0.624 298 A CB -0.805 18.443 19.000 0.414 0.000 0.822 298 A HN 0.507 nan 8.150 nan 0.000 0.444 299 F N 1.477 121.166 119.950 -0.434 0.000 2.126 299 F HA -0.202 4.337 4.527 0.021 0.000 0.299 299 F C 2.225 177.682 175.800 -0.572 0.000 1.096 299 F CA 1.891 59.323 58.000 -0.948 0.000 1.255 299 F CB -0.299 37.872 39.000 -1.382 0.000 0.997 299 F HN 0.399 nan 8.300 nan 0.000 0.479 300 N N -0.085 118.456 118.700 -0.264 0.000 2.120 300 N HA -0.200 4.554 4.740 0.024 0.000 0.188 300 N C 1.696 177.072 175.510 -0.224 0.000 1.024 300 N CA 1.409 54.309 53.050 -0.250 0.000 0.852 300 N CB -0.130 38.323 38.487 -0.057 0.000 1.003 300 N HN 0.372 nan 8.380 nan 0.000 0.424 301 Q N 0.484 120.201 119.800 -0.137 0.000 2.119 301 Q HA 0.027 4.382 4.340 0.024 0.000 0.201 301 Q C 2.073 178.003 176.000 -0.117 0.000 0.972 301 Q CA 1.166 56.921 55.803 -0.079 0.000 0.847 301 Q CB -0.526 28.205 28.738 -0.012 0.000 0.903 301 Q HN 0.479 nan 8.270 nan 0.000 0.433 302 A N 0.212 122.916 122.820 -0.193 0.000 1.930 302 A HA 0.041 4.375 4.320 0.024 0.000 0.217 302 A C 1.815 179.217 177.584 -0.304 0.000 1.175 302 A CA 1.799 53.713 52.037 -0.205 0.000 0.627 302 A CB -0.480 18.392 19.000 -0.214 0.000 0.815 302 A HN 0.425 nan 8.150 nan 0.000 0.443 303 G N -3.031 105.466 108.800 -0.504 0.000 2.542 303 G HA2 0.434 4.409 3.960 0.024 0.000 0.208 303 G HA3 0.434 4.409 3.960 0.024 0.000 0.208 303 G C 0.741 175.400 174.900 -0.401 0.000 1.976 303 G CA 0.649 45.426 45.100 -0.538 0.000 0.722 303 G HN 1.300 nan 8.290 nan 0.000 0.798 304 G N -0.825 107.681 108.800 -0.491 0.000 4.589 304 G HA2 0.097 4.071 3.960 0.024 0.000 0.218 304 G HA3 0.097 4.071 3.960 0.024 0.000 0.218 304 G C 0.322 175.030 174.900 -0.320 0.000 0.678 304 G CA -0.486 44.427 45.100 -0.311 0.000 0.859 304 G HN 0.409 nan 8.290 nan 0.000 0.650 305 R N 0.515 120.776 120.500 -0.398 0.000 2.643 305 R HA 0.386 4.741 4.340 0.024 0.000 0.270 305 R C -0.120 176.155 176.300 -0.041 0.000 1.061 305 R CA -0.151 55.812 56.100 -0.229 0.000 1.107 305 R CB 0.896 31.084 30.300 -0.186 0.000 0.999 305 R HN 0.034 nan 8.270 nan 0.000 0.460 306 I N 3.896 124.530 120.570 0.107 0.000 2.342 306 I HA 0.218 4.403 4.170 0.024 0.000 0.291 306 I C -2.006 174.286 176.117 0.291 0.000 1.010 306 I CA -3.459 57.957 61.300 0.194 0.000 1.308 306 I CB 0.691 38.865 38.000 0.289 0.000 1.400 306 I HN 0.251 nan 8.210 nan 0.000 0.488 307 P HA -0.039 nan 4.420 nan 0.000 0.265 307 P C 1.033 178.402 177.300 0.115 0.000 1.187 307 P CA 0.116 63.340 63.100 0.207 0.000 0.766 307 P CB 0.521 32.311 31.700 0.151 0.000 0.820 308 V N 0.173 120.097 119.914 0.017 0.000 3.649 308 V HA 0.069 4.204 4.120 0.024 0.000 0.275 308 V C 0.836 176.901 176.094 -0.047 0.000 1.281 308 V CA 0.355 62.645 62.300 -0.017 0.000 1.143 308 V CB -0.572 31.209 31.823 -0.070 0.000 0.892 308 V HN 0.483 nan 8.190 nan 0.000 0.441 309 S N 0.973 116.650 115.700 -0.038 0.000 2.455 309 S HA 0.219 4.704 4.470 0.024 0.000 0.278 309 S C 1.241 175.839 174.600 -0.004 0.000 1.216 309 S CA -0.265 57.911 58.200 -0.041 0.000 1.055 309 S CB 0.629 63.820 63.200 -0.016 0.000 0.939 309 S HN 0.594 nan 8.310 nan 0.000 0.494 310 K N 3.192 123.582 120.400 -0.016 0.000 2.034 310 K HA -0.152 4.183 4.320 0.024 0.000 0.214 310 K C 2.406 179.017 176.600 0.018 0.000 1.051 310 K CA 1.864 58.155 56.287 0.006 0.000 0.931 310 K CB -0.591 31.906 32.500 -0.005 0.000 0.715 310 K HN 0.694 nan 8.250 nan 0.000 0.446 311 S N 0.589 116.296 115.700 0.012 0.000 2.359 311 S HA -0.246 4.239 4.470 0.024 0.000 0.222 311 S C 2.130 176.752 174.600 0.036 0.000 1.038 311 S CA 1.714 59.928 58.200 0.023 0.000 1.051 311 S CB -0.346 62.867 63.200 0.022 0.000 0.944 311 S HN 0.404 nan 8.310 nan 0.000 0.433 312 A N 0.485 123.331 122.820 0.042 0.000 1.933 312 A HA 0.020 4.355 4.320 0.024 0.000 0.218 312 A C 2.431 180.053 177.584 0.063 0.000 1.175 312 A CA 1.704 53.776 52.037 0.059 0.000 0.628 312 A CB -1.068 17.975 19.000 0.071 0.000 0.814 312 A HN 0.480 nan 8.150 nan 0.000 0.444 313 V N 0.166 120.117 119.914 0.062 0.000 2.295 313 V HA -0.265 3.869 4.120 0.024 0.000 0.246 313 V C 2.576 178.704 176.094 0.057 0.000 1.049 313 V CA 2.425 64.766 62.300 0.070 0.000 1.024 313 V CB -0.500 31.371 31.823 0.079 0.000 0.648 313 V HN 0.689 nan 8.190 nan 0.000 0.447 314 K N -0.413 120.015 120.400 0.047 0.000 2.103 314 K HA -0.281 4.054 4.320 0.024 0.000 0.207 314 K C 2.245 178.868 176.600 0.038 0.000 1.048 314 K CA 2.019 58.329 56.287 0.039 0.000 0.930 314 K CB -0.163 32.357 32.500 0.033 0.000 0.716 314 K HN 0.561 nan 8.250 nan 0.000 0.444 315 Q N 0.405 120.230 119.800 0.041 0.000 2.135 315 Q HA -0.127 4.228 4.340 0.024 0.000 0.204 315 Q C 1.300 177.324 176.000 0.040 0.000 0.981 315 Q CA 1.271 57.098 55.803 0.041 0.000 0.856 315 Q CB 0.080 28.846 28.738 0.046 0.000 0.902 315 Q HN 0.363 nan 8.270 nan 0.000 0.425 316 L N 0.639 121.890 121.223 0.046 0.000 2.728 316 L HA 0.133 4.488 4.340 0.024 0.000 0.235 316 L C 1.661 178.554 176.870 0.039 0.000 1.197 316 L CA -0.154 54.712 54.840 0.043 0.000 0.992 316 L CB -0.063 42.027 42.059 0.051 0.000 1.263 316 L HN 0.306 nan 8.230 nan 0.000 0.484 317 E N 1.298 121.519 120.200 0.035 0.000 2.130 317 E HA -0.244 4.121 4.350 0.024 0.000 0.196 317 E C 1.523 178.138 176.600 0.024 0.000 0.998 317 E CA 1.404 57.823 56.400 0.031 0.000 0.806 317 E CB 0.267 29.984 29.700 0.028 0.000 0.738 317 E HN 0.455 nan 8.360 nan 0.000 0.459 318 K N 0.561 120.973 120.400 0.020 0.000 2.367 318 K HA 0.023 4.358 4.320 0.024 0.000 0.194 318 K C 0.303 176.909 176.600 0.011 0.000 1.027 318 K CA -0.136 56.159 56.287 0.013 0.000 1.075 318 K CB 0.244 32.750 32.500 0.010 0.000 0.845 318 K HN 0.157 nan 8.250 nan 0.000 0.529 319 D N 1.883 122.294 120.400 0.019 0.000 2.488 319 D HA -0.024 4.631 4.640 0.024 0.000 0.238 319 D C -1.889 174.423 176.300 0.020 0.000 1.138 319 D CA -1.377 52.634 54.000 0.019 0.000 0.873 319 D CB 1.412 42.229 40.800 0.029 0.000 1.183 319 D HN -0.116 nan 8.370 nan 0.000 0.458 320 P HA -0.137 nan 4.420 nan 0.000 0.216 320 P C 1.579 178.904 177.300 0.042 0.000 1.150 320 P CA 0.491 63.592 63.100 0.001 0.000 0.837 320 P CB 0.282 31.958 31.700 -0.041 0.000 0.786 321 V N -0.617 119.357 119.914 0.101 0.000 2.358 321 V HA -0.173 3.961 4.120 0.024 0.000 0.246 321 V C 2.460 178.670 176.094 0.194 0.000 1.047 321 V CA 1.643 64.064 62.300 0.201 0.000 1.035 321 V CB -1.137 30.818 31.823 0.220 0.000 0.658 321 V HN -0.039 nan 8.190 nan 0.000 0.452 322 V N 0.360 120.338 119.914 0.107 0.000 2.307 322 V HA -0.209 3.925 4.120 0.024 0.000 0.245 322 V C 2.734 178.848 176.094 0.035 0.000 1.045 322 V CA 1.922 64.268 62.300 0.078 0.000 1.024 322 V CB -1.147 30.712 31.823 0.061 0.000 0.651 322 V HN 0.538 nan 8.190 nan 0.000 0.449 323 A N 0.630 123.462 122.820 0.019 0.000 1.908 323 A HA -0.123 4.211 4.320 0.024 0.000 0.218 323 A C 2.412 179.969 177.584 -0.045 0.000 1.181 323 A CA 2.094 54.127 52.037 -0.007 0.000 0.627 323 A CB -1.284 17.713 19.000 -0.004 0.000 0.818 323 A HN 0.529 nan 8.150 nan 0.000 0.445 324 G N -1.238 107.523 108.800 -0.065 0.000 2.433 324 G HA2 -0.177 3.797 3.960 0.024 0.000 0.216 324 G HA3 -0.177 3.797 3.960 0.024 0.000 0.216 324 G C 1.312 176.024 174.900 -0.313 0.000 1.186 324 G CA 1.122 46.115 45.100 -0.179 0.000 0.779 324 G HN 0.436 nan 8.290 nan 0.000 0.543 325 F N 1.854 121.662 119.950 -0.237 0.000 2.407 325 F HA -0.008 4.532 4.527 0.023 0.000 0.299 325 F C 3.029 178.409 175.800 -0.700 0.000 1.097 325 F CA 1.204 58.883 58.000 -0.535 0.000 1.422 325 F CB -0.024 38.531 39.000 -0.741 0.000 1.067 325 F HN 0.264 nan 8.300 nan 0.000 0.539 326 S N -0.422 115.136 115.700 -0.237 0.000 2.447 326 S HA -0.134 4.351 4.470 0.024 0.000 0.233 326 S C 1.855 176.430 174.600 -0.042 0.000 1.006 326 S CA 0.834 58.965 58.200 -0.115 0.000 0.957 326 S CB -0.213 62.973 63.200 -0.024 0.000 0.773 326 S HN 0.197 nan 8.310 nan 0.000 0.507 327 K N 0.517 120.879 120.400 -0.062 0.000 2.379 327 K HA 0.314 4.648 4.320 0.024 0.000 0.194 327 K C 1.668 178.288 176.600 0.034 0.000 1.031 327 K CA 0.401 56.682 56.287 -0.009 0.000 1.037 327 K CB 0.174 32.660 32.500 -0.023 0.000 0.824 327 K HN 0.395 nan 8.250 nan 0.000 0.516 328 V N 0.231 120.156 119.914 0.019 0.000 2.672 328 V HA -0.064 4.071 4.120 0.024 0.000 0.242 328 V C 1.838 178.110 176.094 0.297 0.000 1.059 328 V CA 0.716 63.114 62.300 0.163 0.000 1.081 328 V CB -0.406 31.517 31.823 0.166 0.000 0.752 328 V HN 0.000 nan 8.190 nan 0.000 0.472 329 F N 0.880 120.935 119.950 0.176 0.000 2.120 329 F HA -0.056 4.484 4.527 0.023 0.000 0.300 329 F C 0.018 175.870 175.800 0.087 0.000 1.095 329 F CA 0.850 58.934 58.000 0.140 0.000 1.249 329 F CB -2.575 36.511 39.000 0.143 0.000 0.995 329 F HN 0.314 nan 8.300 nan 0.000 0.480 330 P HA -0.096 nan 4.420 nan 0.000 0.225 330 P C 1.717 179.080 177.300 0.105 0.000 1.148 330 P CA 1.103 64.296 63.100 0.155 0.000 0.779 330 P CB -0.155 31.616 31.700 0.119 0.000 0.780 331 L N -2.398 118.886 121.223 0.102 0.000 2.395 331 L HA 0.107 4.461 4.340 0.024 0.000 0.218 331 L C 1.549 178.394 176.870 -0.042 0.000 1.130 331 L CA 0.209 55.066 54.840 0.029 0.000 0.826 331 L CB -0.913 41.170 42.059 0.041 0.000 0.941 331 L HN 0.012 nan 8.230 nan 0.000 0.451 332 G N -0.438 108.366 108.800 0.007 0.000 2.557 332 G HA2 0.676 4.650 3.960 0.024 0.000 0.302 332 G HA3 0.676 4.650 3.960 0.024 0.000 0.302 332 G C -1.122 173.816 174.900 0.063 0.000 1.311 332 G CA 0.022 45.117 45.100 -0.009 0.000 1.030 332 G HN 0.158 nan 8.290 nan 0.000 0.509 333 A N -0.006 122.890 122.820 0.127 0.000 2.393 333 A HA 0.815 5.150 4.320 0.024 0.000 0.306 333 A C -2.846 174.863 177.584 0.209 0.000 1.050 333 A CA -1.434 50.698 52.037 0.159 0.000 0.724 333 A CB 1.862 20.980 19.000 0.197 0.000 1.248 333 A HN 0.421 nan 8.150 nan 0.000 0.424 334 P HA 0.146 nan 4.420 nan 0.000 0.268 334 P C 0.057 177.497 177.300 0.234 0.000 1.205 334 P CA 0.201 63.414 63.100 0.188 0.000 0.771 334 P CB 0.272 32.017 31.700 0.076 0.000 0.858 335 M N 4.529 124.228 119.600 0.165 0.000 2.246 335 M HA 0.024 4.519 4.480 0.024 0.000 0.327 335 M C -1.906 174.441 176.300 0.078 0.000 1.090 335 M CA -0.680 54.505 55.300 -0.191 0.000 1.087 335 M CB -0.480 31.803 32.600 -0.529 0.000 1.587 335 M HN 0.206 nan 8.290 nan 0.000 0.444 336 P HA 0.062 nan 4.420 nan 0.000 0.271 336 P C -0.422 176.919 177.300 0.069 0.000 1.218 336 P CA -0.110 63.046 63.100 0.093 0.000 0.780 336 P CB 0.352 32.149 31.700 0.160 0.000 0.901 337 N N 2.507 121.279 118.700 0.119 0.000 2.203 337 N HA 0.025 4.779 4.740 0.024 0.000 0.207 337 N C 0.333 175.842 175.510 -0.002 0.000 1.130 337 N CA -0.212 52.875 53.050 0.062 0.000 0.861 337 N CB -0.687 37.861 38.487 0.101 0.000 1.005 337 N HN 0.406 nan 8.380 nan 0.000 0.507 338 I N -2.566 118.043 120.570 0.065 0.000 2.779 338 I HA 0.303 4.488 4.170 0.024 0.000 0.285 338 I C -1.536 174.565 176.117 -0.028 0.000 1.134 338 I CA -1.723 59.618 61.300 0.068 0.000 1.398 338 I CB 0.413 38.449 38.000 0.060 0.000 1.404 338 I HN -0.306 nan 8.210 nan 0.000 0.587 339 P HA -0.151 nan 4.420 nan 0.000 0.218 339 P C 1.022 178.309 177.300 -0.022 0.000 1.148 339 P CA 1.466 64.527 63.100 -0.064 0.000 0.822 339 P CB 0.103 31.790 31.700 -0.021 0.000 0.784 340 E N -1.652 118.536 120.200 -0.021 0.000 2.268 340 E HA -0.153 4.211 4.350 0.024 0.000 0.195 340 E C 1.827 178.472 176.600 0.074 0.000 0.995 340 E CA 0.742 57.140 56.400 -0.003 0.000 0.836 340 E CB -0.769 28.865 29.700 -0.110 0.000 0.763 340 E HN 0.095 nan 8.360 nan 0.000 0.491 341 M N 0.205 119.855 119.600 0.083 0.000 2.144 341 M HA -0.095 4.400 4.480 0.024 0.000 0.260 341 M C 2.041 178.268 176.300 -0.121 0.000 1.067 341 M CA 1.864 57.142 55.300 -0.037 0.000 1.095 341 M CB -0.892 31.692 32.600 -0.027 0.000 1.365 341 M HN 0.188 nan 8.290 nan 0.000 0.406 342 G N -0.990 107.837 108.800 0.046 0.000 2.450 342 G HA2 -0.255 3.720 3.960 0.024 0.000 0.220 342 G HA3 -0.255 3.720 3.960 0.024 0.000 0.220 342 G C 1.623 176.582 174.900 0.099 0.000 1.130 342 G CA 1.111 46.288 45.100 0.128 0.000 0.760 342 G HN 0.438 nan 8.290 nan 0.000 0.557 343 K N -0.270 120.155 120.400 0.041 0.000 2.217 343 K HA 0.146 4.480 4.320 0.024 0.000 0.202 343 K C 2.428 179.054 176.600 0.043 0.000 1.051 343 K CA 0.299 56.613 56.287 0.046 0.000 0.952 343 K CB 0.018 32.541 32.500 0.039 0.000 0.736 343 K HN 0.234 nan 8.250 nan 0.000 0.453 344 V N -0.737 119.149 119.914 -0.046 0.000 2.407 344 V HA -0.154 3.981 4.120 0.024 0.000 0.245 344 V C 1.520 177.681 176.094 0.111 0.000 1.041 344 V CA 1.244 63.491 62.300 -0.087 0.000 1.040 344 V CB -0.479 31.140 31.823 -0.339 0.000 0.671 344 V HN 0.393 nan 8.190 nan 0.000 0.455 345 W N 0.849 122.282 121.300 0.221 0.000 2.338 345 W HA -0.091 4.583 4.660 0.024 0.000 0.304 345 W C 2.509 179.133 176.519 0.176 0.000 1.212 345 W CA 1.010 58.491 57.345 0.226 0.000 1.264 345 W CB -0.898 28.636 29.460 0.122 0.000 1.142 345 W HN 0.290 nan 8.180 nan 0.000 0.512 346 G N 0.859 109.867 108.800 0.347 0.000 2.484 346 G HA2 -0.229 3.746 3.960 0.024 0.000 0.215 346 G HA3 -0.229 3.746 3.960 0.024 0.000 0.215 346 G C -0.866 174.161 174.900 0.211 0.000 1.219 346 G CA 1.397 46.630 45.100 0.222 0.000 0.791 346 G HN 0.117 nan 8.290 nan 0.000 0.550 347 P HA -0.108 nan 4.420 nan 0.000 0.218 347 P C 1.292 178.754 177.300 0.270 0.000 1.149 347 P CA 0.888 64.097 63.100 0.182 0.000 0.817 347 P CB -0.040 31.737 31.700 0.129 0.000 0.785 348 W N 1.213 122.564 121.300 0.084 0.000 2.355 348 W HA -0.012 4.663 4.660 0.024 0.000 0.309 348 W C 2.280 178.882 176.519 0.138 0.000 1.206 348 W CA 2.087 59.480 57.345 0.080 0.000 1.284 348 W CB -1.508 27.974 29.460 0.037 0.000 1.145 348 W HN -0.095 nan 8.180 nan 0.000 0.502 349 G N 0.150 109.127 108.800 0.295 0.000 2.421 349 G HA2 -0.272 3.702 3.960 0.024 0.000 0.217 349 G HA3 -0.272 3.702 3.960 0.024 0.000 0.217 349 G C 1.435 176.429 174.900 0.158 0.000 1.143 349 G CA 0.951 46.140 45.100 0.147 0.000 0.784 349 G HN 0.209 nan 8.290 nan 0.000 0.541 350 N N 1.423 120.228 118.700 0.175 0.000 2.120 350 N HA -0.065 4.689 4.740 0.024 0.000 0.188 350 N C 2.491 178.097 175.510 0.161 0.000 1.024 350 N CA 1.253 54.389 53.050 0.143 0.000 0.852 350 N CB -0.540 38.023 38.487 0.127 0.000 1.003 350 N HN 0.294 nan 8.380 nan 0.000 0.424 351 A N 1.136 124.084 122.820 0.213 0.000 1.908 351 A HA -0.094 4.241 4.320 0.024 0.000 0.218 351 A C 2.326 180.053 177.584 0.238 0.000 1.181 351 A CA 1.062 53.238 52.037 0.231 0.000 0.627 351 A CB -0.714 18.465 19.000 0.299 0.000 0.818 351 A HN 0.228 nan 8.150 nan 0.000 0.445 352 I N -0.519 120.211 120.570 0.265 0.000 2.202 352 I HA -0.210 3.974 4.170 0.024 0.000 0.242 352 I C 2.710 178.926 176.117 0.165 0.000 1.091 352 I CA 1.437 62.885 61.300 0.247 0.000 1.368 352 I CB -0.333 37.813 38.000 0.244 0.000 1.058 352 I HN 0.213 nan 8.210 nan 0.000 0.410 353 S N 0.736 116.513 115.700 0.127 0.000 2.370 353 S HA -0.151 4.333 4.470 0.024 0.000 0.226 353 S C 1.925 176.586 174.600 0.102 0.000 1.033 353 S CA 1.274 59.529 58.200 0.090 0.000 1.011 353 S CB -0.294 62.947 63.200 0.069 0.000 0.852 353 S HN 0.197 nan 8.310 nan 0.000 0.457 354 L N 1.481 122.772 121.223 0.114 0.000 2.046 354 L HA -0.031 4.324 4.340 0.024 0.000 0.208 354 L C 2.566 179.511 176.870 0.125 0.000 1.077 354 L CA 1.673 56.578 54.840 0.109 0.000 0.747 354 L CB -1.151 40.971 42.059 0.105 0.000 0.896 354 L HN 0.288 nan 8.230 nan 0.000 0.432 355 A N 0.113 123.020 122.820 0.146 0.000 1.883 355 A HA -0.196 4.138 4.320 0.024 0.000 0.217 355 A C 2.125 179.833 177.584 0.208 0.000 1.186 355 A CA 2.067 54.201 52.037 0.160 0.000 0.624 355 A CB -0.939 18.164 19.000 0.172 0.000 0.822 355 A HN 0.559 nan 8.150 nan 0.000 0.444 356 I N -2.503 118.179 120.570 0.186 0.000 3.578 356 I HA -0.007 4.177 4.170 0.024 0.000 0.295 356 I C 2.041 178.316 176.117 0.264 0.000 1.280 356 I CA 1.248 62.661 61.300 0.188 0.000 1.347 356 I CB -0.303 37.713 38.000 0.026 0.000 1.051 356 I HN 0.516 nan 8.210 nan 0.000 0.460 357 Q N 3.596 123.526 119.800 0.217 0.000 2.079 357 Q HA -0.081 4.273 4.340 0.024 0.000 0.200 357 Q C 0.808 176.950 176.000 0.236 0.000 0.974 357 Q CA 0.937 56.852 55.803 0.186 0.000 0.840 357 Q CB 0.252 29.057 28.738 0.112 0.000 0.898 357 Q HN 0.732 nan 8.270 nan 0.000 0.430 358 R N -1.539 119.069 120.500 0.180 0.000 2.725 358 R HA 0.386 4.741 4.340 0.024 0.000 0.277 358 R C -2.664 173.452 176.300 -0.306 0.000 0.987 358 R CA -1.898 54.178 56.100 -0.041 0.000 0.901 358 R CB 1.142 31.413 30.300 -0.048 0.000 1.207 358 R HN -0.224 nan 8.270 nan 0.000 0.463 359 P HA -0.127 nan 4.420 nan 0.000 0.217 359 P C -0.162 176.957 177.300 -0.302 0.000 1.148 359 P CA 1.235 63.839 63.100 -0.827 0.000 0.828 359 P CB 0.115 31.350 31.700 -0.775 0.000 0.783 360 D N -1.458 118.819 120.400 -0.204 0.000 2.319 360 D HA 0.006 4.660 4.640 0.024 0.000 0.230 360 D C 0.080 176.349 176.300 -0.051 0.000 1.094 360 D CA 0.146 54.083 54.000 -0.105 0.000 0.856 360 D CB -0.458 40.291 40.800 -0.086 0.000 0.915 360 D HN 0.147 nan 8.370 nan 0.000 0.517 361 S N 0.433 116.114 115.700 -0.032 0.000 2.516 361 S HA 0.017 4.501 4.470 0.024 0.000 0.282 361 S C 0.425 175.037 174.600 0.019 0.000 1.286 361 S CA -0.881 57.327 58.200 0.014 0.000 1.066 361 S CB 0.839 64.072 63.200 0.056 0.000 0.884 361 S HN 0.033 nan 8.310 nan 0.000 0.491 362 N N 3.716 122.429 118.700 0.021 0.000 2.434 362 N HA 0.041 4.796 4.740 0.024 0.000 0.273 362 N C 1.003 176.534 175.510 0.035 0.000 1.210 362 N CA -0.102 52.961 53.050 0.021 0.000 0.992 362 N CB 0.211 38.709 38.487 0.019 0.000 1.355 362 N HN 0.545 nan 8.380 nan 0.000 0.495 363 V N 3.885 123.820 119.914 0.034 0.000 2.332 363 V HA -0.260 3.875 4.120 0.024 0.000 0.248 363 V C 2.370 178.487 176.094 0.039 0.000 1.055 363 V CA 1.710 64.036 62.300 0.043 0.000 1.038 363 V CB -0.411 31.426 31.823 0.024 0.000 0.651 363 V HN 0.599 nan 8.190 nan 0.000 0.450 364 K N 0.348 120.762 120.400 0.023 0.000 2.032 364 K HA -0.212 4.122 4.320 0.024 0.000 0.209 364 K C 2.149 178.768 176.600 0.031 0.000 1.048 364 K CA 1.778 58.078 56.287 0.021 0.000 0.927 364 K CB -0.182 32.325 32.500 0.012 0.000 0.712 364 K HN 0.390 nan 8.250 nan 0.000 0.441 365 K N -0.093 120.326 120.400 0.033 0.000 2.116 365 K HA 0.018 4.353 4.320 0.024 0.000 0.203 365 K C 2.136 178.766 176.600 0.050 0.000 1.052 365 K CA 1.257 57.566 56.287 0.036 0.000 0.952 365 K CB -0.101 32.417 32.500 0.030 0.000 0.729 365 K HN 0.133 nan 8.250 nan 0.000 0.446 366 I N 0.953 121.559 120.570 0.061 0.000 2.151 366 I HA -0.329 3.856 4.170 0.024 0.000 0.243 366 I C 2.200 178.375 176.117 0.097 0.000 1.080 366 I CA 1.329 62.680 61.300 0.085 0.000 1.339 366 I CB -0.347 37.714 38.000 0.102 0.000 1.039 366 I HN -0.059 nan 8.210 nan 0.000 0.409 367 V N 0.477 120.449 119.914 0.095 0.000 2.343 367 V HA -0.265 3.870 4.120 0.024 0.000 0.247 367 V C 2.327 178.462 176.094 0.068 0.000 1.051 367 V CA 1.833 64.193 62.300 0.100 0.000 1.036 367 V CB -0.679 31.198 31.823 0.091 0.000 0.654 367 V HN 0.433 nan 8.190 nan 0.000 0.451 368 E N 0.053 120.284 120.200 0.053 0.000 2.058 368 E HA -0.244 4.120 4.350 0.024 0.000 0.194 368 E C 2.006 178.631 176.600 0.041 0.000 0.997 368 E CA 1.620 58.044 56.400 0.040 0.000 0.801 368 E CB -0.197 29.523 29.700 0.032 0.000 0.746 368 E HN 0.606 nan 8.360 nan 0.000 0.450 369 D N 0.385 120.815 120.400 0.049 0.000 2.117 369 D HA -0.174 4.481 4.640 0.024 0.000 0.197 369 D C 1.881 178.215 176.300 0.057 0.000 0.987 369 D CA 0.824 54.854 54.000 0.050 0.000 0.829 369 D CB -0.279 40.553 40.800 0.054 0.000 0.961 369 D HN 0.151 nan 8.370 nan 0.000 0.460 370 M N 0.615 120.259 119.600 0.072 0.000 2.073 370 M HA -0.203 4.291 4.480 0.024 0.000 0.258 370 M C 1.982 178.307 176.300 0.043 0.000 1.070 370 M CA 1.486 56.833 55.300 0.078 0.000 1.103 370 M CB -0.100 32.565 32.600 0.109 0.000 1.321 370 M HN -0.129 nan 8.290 nan 0.000 0.405 371 V N 1.033 120.964 119.914 0.029 0.000 2.332 371 V HA -0.289 3.845 4.120 0.024 0.000 0.248 371 V C 2.724 178.831 176.094 0.020 0.000 1.055 371 V CA 2.010 64.316 62.300 0.011 0.000 1.038 371 V CB -1.569 30.261 31.823 0.012 0.000 0.651 371 V HN 0.689 nan 8.190 nan 0.000 0.450 372 A N -0.460 122.376 122.820 0.027 0.000 1.858 372 A HA -0.244 4.090 4.320 0.024 0.000 0.216 372 A C 2.180 179.781 177.584 0.029 0.000 1.190 372 A CA 1.864 53.917 52.037 0.027 0.000 0.617 372 A CB -0.533 18.484 19.000 0.028 0.000 0.827 372 A HN 0.604 nan 8.150 nan 0.000 0.443 373 E N -0.371 119.851 120.200 0.036 0.000 2.097 373 E HA -0.202 4.162 4.350 0.024 0.000 0.196 373 E C 1.906 178.529 176.600 0.038 0.000 1.000 373 E CA 1.447 57.871 56.400 0.040 0.000 0.804 373 E CB -0.339 29.393 29.700 0.053 0.000 0.740 373 E HN 0.709 nan 8.360 nan 0.000 0.454 374 I N 0.964 121.555 120.570 0.035 0.000 2.252 374 I HA -0.270 3.914 4.170 0.024 0.000 0.245 374 I C 2.363 178.501 176.117 0.035 0.000 1.102 374 I CA 1.123 62.443 61.300 0.032 0.000 1.385 374 I CB -0.169 37.837 38.000 0.010 0.000 1.064 374 I HN 0.018 nan 8.210 nan 0.000 0.414 375 K N 0.921 121.339 120.400 0.030 0.000 2.032 375 K HA -0.217 4.117 4.320 0.024 0.000 0.209 375 K C 2.160 178.773 176.600 0.020 0.000 1.048 375 K CA 1.559 57.862 56.287 0.026 0.000 0.927 375 K CB -0.117 32.397 32.500 0.022 0.000 0.712 375 K HN 0.212 nan 8.250 nan 0.000 0.441 376 K N 0.247 120.660 120.400 0.021 0.000 2.057 376 K HA -0.120 4.214 4.320 0.024 0.000 0.207 376 K C 2.077 178.687 176.600 0.017 0.000 1.049 376 K CA 1.349 57.647 56.287 0.018 0.000 0.931 376 K CB -0.094 32.417 32.500 0.020 0.000 0.714 376 K HN 0.143 nan 8.250 nan 0.000 0.440 377 A N 0.900 123.734 122.820 0.023 0.000 1.968 377 A HA -0.077 4.258 4.320 0.024 0.000 0.217 377 A C 2.028 179.621 177.584 0.016 0.000 1.169 377 A CA 1.020 53.070 52.037 0.022 0.000 0.638 377 A CB -0.404 18.614 19.000 0.031 0.000 0.812 377 A HN 0.142 nan 8.150 nan 0.000 0.446 378 I N -0.054 120.526 120.570 0.017 0.000 2.162 378 I HA -0.064 4.121 4.170 0.024 0.000 0.238 378 I C 2.034 178.149 176.117 -0.004 0.000 1.076 378 I CA 0.505 61.807 61.300 0.004 0.000 1.353 378 I CB -1.171 36.830 38.000 0.001 0.000 1.063 378 I HN 0.392 nan 8.210 nan 0.000 0.408 379 G N 0.000 108.799 108.800 -0.002 0.000 5.446 379 G HA2 0.000 3.974 3.960 0.024 0.000 0.244 379 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 379 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 379 G HN 0.000 nan 8.290 nan 0.000 0.925