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 1rg9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.673 177.584 0.148 0.000 1.274 1 A CA 0.000 52.091 52.037 0.089 0.000 0.836 1 A CB 0.000 19.036 19.000 0.060 0.000 0.831 2 K N 1.852 122.326 120.400 0.124 0.000 2.143 2 K HA 0.541 4.880 4.320 0.031 0.000 0.272 2 K C -0.845 175.880 176.600 0.208 0.000 1.001 2 K CA -0.167 56.195 56.287 0.126 0.000 0.915 2 K CB 0.880 33.419 32.500 0.066 0.000 1.047 2 K HN 0.842 nan 8.250 nan 0.000 0.458 3 H N 0.725 119.848 119.070 0.089 0.000 3.005 3 H HA 0.259 4.833 4.556 0.031 0.000 0.311 3 H C -1.793 173.625 175.328 0.149 0.000 1.366 3 H CA -0.852 55.250 56.048 0.089 0.000 1.210 3 H CB 0.600 30.398 29.762 0.059 0.000 1.894 3 H HN 0.365 nan 8.280 nan 0.000 0.520 4 L N 2.258 123.561 121.223 0.133 0.000 2.322 4 L HA 0.477 4.836 4.340 0.031 0.000 0.281 4 L C -1.067 175.951 176.870 0.248 0.000 1.014 4 L CA -0.867 54.047 54.840 0.123 0.000 0.815 4 L CB 1.580 43.689 42.059 0.083 0.000 1.247 4 L HN 0.457 nan 8.230 nan 0.000 0.421 5 F N 1.798 121.829 119.950 0.135 0.000 2.518 5 F HA 0.527 5.070 4.527 0.027 0.000 0.323 5 F C -0.353 175.548 175.800 0.168 0.000 1.129 5 F CA -0.213 57.863 58.000 0.127 0.000 0.920 5 F CB 1.906 40.931 39.000 0.042 0.000 1.160 5 F HN 0.312 nan 8.300 nan 0.000 0.440 6 T N 3.790 118.073 114.554 -0.452 0.000 2.829 6 T HA 0.646 5.015 4.350 0.031 0.000 0.280 6 T C -0.686 173.850 174.700 -0.273 0.000 0.999 6 T CA -0.679 61.307 62.100 -0.189 0.000 0.983 6 T CB 1.714 70.496 68.868 -0.144 0.000 0.968 6 T HN 0.528 nan 8.240 nan 0.000 0.446 7 S N 1.165 116.893 115.700 0.046 0.000 2.704 7 S HA 0.759 5.248 4.470 0.031 0.000 0.296 7 S C -1.095 173.550 174.600 0.075 0.000 1.138 7 S CA -1.012 57.236 58.200 0.081 0.000 0.875 7 S CB 1.836 65.179 63.200 0.239 0.000 1.151 7 S HN 0.911 nan 8.310 nan 0.000 0.500 8 E N -0.592 119.632 120.200 0.041 0.000 2.430 8 E HA 0.791 5.160 4.350 0.031 0.000 0.279 8 E C -1.235 175.364 176.600 -0.001 0.000 1.003 8 E CA -0.819 55.600 56.400 0.032 0.000 0.801 8 E CB 1.756 31.460 29.700 0.006 0.000 1.313 8 E HN 0.333 nan 8.360 nan 0.000 0.459 9 S N -0.212 115.505 115.700 0.030 0.000 2.638 9 S HA 0.727 5.216 4.470 0.031 0.000 0.274 9 S C -1.588 173.054 174.600 0.069 0.000 1.157 9 S CA -0.299 57.930 58.200 0.048 0.000 0.826 9 S CB 1.787 65.046 63.200 0.097 0.000 1.139 9 S HN 0.963 nan 8.310 nan 0.000 0.474 10 V N 0.751 120.703 119.914 0.063 0.000 2.841 10 V HA 0.873 5.012 4.120 0.031 0.000 0.310 10 V C 0.177 176.306 176.094 0.058 0.000 1.090 10 V CA -0.714 61.594 62.300 0.013 0.000 0.930 10 V CB 1.134 32.804 31.823 -0.255 0.000 1.014 10 V HN 1.006 nan 8.190 nan 0.000 0.425 11 S N 1.902 117.684 115.700 0.138 0.000 2.596 11 S HA 0.136 4.625 4.470 0.031 0.000 0.260 11 S C 0.962 175.556 174.600 -0.009 0.000 1.336 11 S CA 0.537 58.825 58.200 0.147 0.000 0.993 11 S CB 0.578 63.890 63.200 0.187 0.000 0.923 11 S HN 1.159 nan 8.310 nan 0.000 0.567 12 E N 0.486 120.656 120.200 -0.051 0.000 2.409 12 E HA 0.025 4.394 4.350 0.031 0.000 0.198 12 E C 1.400 178.024 176.600 0.041 0.000 1.024 12 E CA 0.776 57.119 56.400 -0.094 0.000 0.861 12 E CB -0.732 28.969 29.700 0.001 0.000 0.788 12 E HN 0.788 nan 8.360 nan 0.000 0.521 13 G N 0.786 109.641 108.800 0.091 0.000 3.042 13 G HA2 -0.126 3.853 3.960 0.031 0.000 0.212 13 G HA3 -0.126 3.853 3.960 0.031 0.000 0.212 13 G C 0.257 175.279 174.900 0.204 0.000 1.166 13 G CA -0.345 44.838 45.100 0.138 0.000 0.767 13 G HN 0.281 nan 8.290 nan 0.000 0.546 14 H N 1.315 120.428 119.070 0.072 0.000 2.722 14 H HA 0.130 4.702 4.556 0.027 0.000 0.328 14 H C -1.470 173.857 175.328 -0.002 0.000 1.067 14 H CA -1.451 54.632 56.048 0.058 0.000 1.447 14 H CB 2.034 31.820 29.762 0.040 0.000 1.469 14 H HN -0.082 nan 8.280 nan 0.000 0.544 15 P HA -0.221 nan 4.420 nan 0.000 0.217 15 P C 1.085 178.315 177.300 -0.115 0.000 1.162 15 P CA 1.532 64.448 63.100 -0.305 0.000 0.901 15 P CB 0.380 31.840 31.700 -0.399 0.000 0.793 16 D N -1.002 119.438 120.400 0.068 0.000 2.092 16 D HA -0.163 4.496 4.640 0.031 0.000 0.193 16 D C 1.916 178.280 176.300 0.108 0.000 0.994 16 D CA 1.239 55.324 54.000 0.142 0.000 0.828 16 D CB -0.501 40.451 40.800 0.254 0.000 0.963 16 D HN 0.000 nan 8.370 nan 0.000 0.450 17 K N 0.592 121.097 120.400 0.174 0.000 2.097 17 K HA -0.014 4.325 4.320 0.031 0.000 0.206 17 K C 2.256 178.872 176.600 0.026 0.000 1.049 17 K CA 0.262 56.584 56.287 0.058 0.000 0.933 17 K CB -0.648 31.863 32.500 0.019 0.000 0.717 17 K HN 0.289 nan 8.250 nan 0.000 0.442 18 I N 0.525 121.103 120.570 0.013 0.000 2.208 18 I HA -0.333 3.856 4.170 0.031 0.000 0.245 18 I C 2.227 178.335 176.117 -0.016 0.000 1.097 18 I CA 1.281 62.568 61.300 -0.021 0.000 1.363 18 I CB -0.364 37.571 38.000 -0.109 0.000 1.051 18 I HN 0.063 nan 8.210 nan 0.000 0.413 19 A N 0.736 123.541 122.820 -0.024 0.000 1.841 19 A HA -0.293 4.045 4.320 0.031 0.000 0.216 19 A C 2.023 179.622 177.584 0.024 0.000 1.199 19 A CA 2.319 54.353 52.037 -0.005 0.000 0.621 19 A CB -0.888 18.103 19.000 -0.015 0.000 0.835 19 A HN 0.340 nan 8.150 nan 0.000 0.445 20 D N -0.352 120.067 120.400 0.031 0.000 2.154 20 D HA -0.207 4.452 4.640 0.031 0.000 0.190 20 D C 2.275 178.612 176.300 0.062 0.000 1.003 20 D CA 1.825 55.858 54.000 0.055 0.000 0.849 20 D CB -0.480 40.361 40.800 0.068 0.000 0.942 20 D HN 0.637 nan 8.370 nan 0.000 0.446 21 Q N 0.004 119.832 119.800 0.047 0.000 2.030 21 Q HA -0.145 4.214 4.340 0.031 0.000 0.204 21 Q C 2.631 178.668 176.000 0.061 0.000 0.986 21 Q CA 0.874 56.708 55.803 0.053 0.000 0.843 21 Q CB -0.184 28.578 28.738 0.040 0.000 0.904 21 Q HN 0.416 nan 8.270 nan 0.000 0.420 22 I N 0.825 121.426 120.570 0.052 0.000 2.099 22 I HA -0.286 3.903 4.170 0.031 0.000 0.239 22 I C 2.487 178.639 176.117 0.059 0.000 1.066 22 I CA 1.118 62.452 61.300 0.057 0.000 1.324 22 I CB -0.606 37.425 38.000 0.051 0.000 1.037 22 I HN 0.149 nan 8.210 nan 0.000 0.401 23 S N 0.559 116.291 115.700 0.054 0.000 2.368 23 S HA -0.247 4.242 4.470 0.031 0.000 0.226 23 S C 1.586 176.221 174.600 0.059 0.000 1.044 23 S CA 1.895 60.125 58.200 0.050 0.000 1.062 23 S CB -0.350 62.876 63.200 0.044 0.000 0.931 23 S HN 0.423 nan 8.310 nan 0.000 0.440 24 D N 0.711 121.159 120.400 0.080 0.000 2.312 24 D HA 0.151 4.810 4.640 0.031 0.000 0.211 24 D C 1.841 178.209 176.300 0.114 0.000 0.964 24 D CA 0.722 54.788 54.000 0.110 0.000 0.877 24 D CB -0.237 40.656 40.800 0.154 0.000 0.924 24 D HN 0.376 nan 8.370 nan 0.000 0.515 25 A N 0.046 122.921 122.820 0.091 0.000 1.929 25 A HA -0.068 4.271 4.320 0.031 0.000 0.216 25 A C 2.399 180.029 177.584 0.076 0.000 1.176 25 A CA 0.682 52.770 52.037 0.085 0.000 0.628 25 A CB -0.411 18.634 19.000 0.075 0.000 0.816 25 A HN 0.133 nan 8.150 nan 0.000 0.444 26 V N -0.168 119.785 119.914 0.066 0.000 2.358 26 V HA -0.202 3.937 4.120 0.031 0.000 0.246 26 V C 2.485 178.610 176.094 0.052 0.000 1.047 26 V CA 1.846 64.178 62.300 0.054 0.000 1.035 26 V CB -0.653 31.195 31.823 0.042 0.000 0.658 26 V HN 0.635 nan 8.190 nan 0.000 0.452 27 L N 0.291 121.549 121.223 0.059 0.000 1.970 27 L HA -0.203 4.156 4.340 0.031 0.000 0.212 27 L C 2.165 179.091 176.870 0.093 0.000 1.071 27 L CA 2.323 57.200 54.840 0.062 0.000 0.751 27 L CB -0.861 41.234 42.059 0.060 0.000 0.889 27 L HN 0.272 nan 8.230 nan 0.000 0.432 28 D N 0.146 120.624 120.400 0.130 0.000 2.127 28 D HA -0.270 4.388 4.640 0.031 0.000 0.190 28 D C 2.211 178.560 176.300 0.082 0.000 1.000 28 D CA 1.931 56.006 54.000 0.124 0.000 0.839 28 D CB -0.556 40.314 40.800 0.115 0.000 0.955 28 D HN 0.549 nan 8.370 nan 0.000 0.446 29 A N 0.705 123.567 122.820 0.071 0.000 1.884 29 A HA -0.234 4.105 4.320 0.031 0.000 0.219 29 A C 2.494 180.107 177.584 0.048 0.000 1.197 29 A CA 1.621 53.694 52.037 0.059 0.000 0.637 29 A CB -0.953 18.082 19.000 0.058 0.000 0.827 29 A HN 0.272 nan 8.150 nan 0.000 0.450 30 I N -0.575 120.018 120.570 0.038 0.000 2.099 30 I HA -0.286 3.903 4.170 0.031 0.000 0.239 30 I C 2.521 178.647 176.117 0.016 0.000 1.066 30 I CA 1.452 62.761 61.300 0.015 0.000 1.324 30 I CB -0.427 37.570 38.000 -0.004 0.000 1.037 30 I HN 0.329 nan 8.210 nan 0.000 0.401 31 L N 0.238 121.480 121.223 0.031 0.000 2.013 31 L HA -0.285 4.074 4.340 0.031 0.000 0.212 31 L C 2.680 179.556 176.870 0.010 0.000 1.073 31 L CA 1.455 56.310 54.840 0.026 0.000 0.753 31 L CB -0.720 41.381 42.059 0.071 0.000 0.890 31 L HN 0.352 nan 8.230 nan 0.000 0.432 32 E N -0.132 120.085 120.200 0.029 0.000 2.147 32 E HA -0.322 4.047 4.350 0.031 0.000 0.199 32 E C 2.123 178.733 176.600 0.017 0.000 1.005 32 E CA 1.836 58.251 56.400 0.025 0.000 0.810 32 E CB 0.023 29.748 29.700 0.041 0.000 0.736 32 E HN 0.554 nan 8.360 nan 0.000 0.460 33 Q N -0.475 119.338 119.800 0.021 0.000 2.250 33 Q HA -0.074 4.285 4.340 0.031 0.000 0.200 33 Q C -0.261 175.744 176.000 0.008 0.000 0.941 33 Q CA 0.756 56.574 55.803 0.025 0.000 0.872 33 Q CB 0.558 29.321 28.738 0.041 0.000 0.965 33 Q HN -0.017 nan 8.270 nan 0.000 0.480 34 D N -1.312 119.084 120.400 -0.007 0.000 2.478 34 D HA 0.160 4.819 4.640 0.031 0.000 0.240 34 D C -2.399 173.885 176.300 -0.026 0.000 1.364 34 D CA -1.915 52.075 54.000 -0.018 0.000 0.987 34 D CB 1.707 42.492 40.800 -0.025 0.000 1.328 34 D HN -0.190 nan 8.370 nan 0.000 0.584 35 P HA -0.009 nan 4.420 nan 0.000 0.219 35 P C 0.734 178.017 177.300 -0.030 0.000 1.150 35 P CA 0.745 63.810 63.100 -0.058 0.000 0.814 35 P CB 0.303 31.930 31.700 -0.122 0.000 0.787 36 K N -0.517 119.871 120.400 -0.018 0.000 2.469 36 K HA 0.302 4.641 4.320 0.031 0.000 0.201 36 K C 0.403 176.999 176.600 -0.007 0.000 1.028 36 K CA -0.409 55.878 56.287 -0.001 0.000 1.170 36 K CB -0.038 32.472 32.500 0.017 0.000 0.874 36 K HN 0.053 nan 8.250 nan 0.000 0.507 37 A N 1.115 123.923 122.820 -0.021 0.000 2.425 37 A HA 0.253 4.592 4.320 0.031 0.000 0.242 37 A C -0.222 177.343 177.584 -0.033 0.000 1.077 37 A CA -0.035 51.983 52.037 -0.033 0.000 0.781 37 A CB 0.334 19.310 19.000 -0.040 0.000 1.020 37 A HN 0.194 nan 8.150 nan 0.000 0.494 38 R N 0.476 120.952 120.500 -0.040 0.000 2.288 38 R HA 0.519 4.878 4.340 0.031 0.000 0.326 38 R C -1.325 174.945 176.300 -0.050 0.000 0.959 38 R CA -0.211 55.864 56.100 -0.042 0.000 0.834 38 R CB 1.263 31.544 30.300 -0.032 0.000 1.157 38 R HN 0.374 nan 8.270 nan 0.000 0.470 39 V N 2.059 121.940 119.914 -0.056 0.000 2.409 39 V HA 0.725 4.864 4.120 0.031 0.000 0.291 39 V C -0.352 175.708 176.094 -0.058 0.000 1.020 39 V CA -0.898 61.371 62.300 -0.052 0.000 0.848 39 V CB 1.845 33.642 31.823 -0.044 0.000 0.990 39 V HN 0.770 nan 8.190 nan 0.000 0.430 40 A N 3.854 126.646 122.820 -0.046 0.000 2.842 40 A HA 0.517 4.856 4.320 0.031 0.000 0.339 40 A C -0.403 177.165 177.584 -0.027 0.000 1.177 40 A CA -0.296 51.715 52.037 -0.042 0.000 0.797 40 A CB 0.580 19.556 19.000 -0.040 0.000 1.094 40 A HN 0.865 nan 8.150 nan 0.000 0.474 41 C N 3.054 122.342 119.300 -0.020 0.000 2.264 41 C HA 0.662 5.141 4.460 0.031 0.000 0.324 41 C C -0.511 174.484 174.990 0.008 0.000 1.267 41 C CA -0.424 58.592 59.018 -0.004 0.000 1.618 41 C CB -0.037 27.704 27.740 0.003 0.000 2.278 41 C HN 0.721 nan 8.230 nan 0.000 0.499 42 E N 4.239 124.448 120.200 0.016 0.000 2.151 42 E HA 0.396 4.765 4.350 0.031 0.000 0.275 42 E C -0.392 176.240 176.600 0.054 0.000 0.936 42 E CA -0.086 56.332 56.400 0.030 0.000 0.777 42 E CB 1.982 31.699 29.700 0.029 0.000 1.108 42 E HN 0.708 nan 8.360 nan 0.000 0.401 43 T N 2.235 116.827 114.554 0.064 0.000 2.855 43 T HA 0.373 4.741 4.350 0.031 0.000 0.281 43 T C -0.934 173.844 174.700 0.130 0.000 1.007 43 T CA -0.521 61.632 62.100 0.088 0.000 1.009 43 T CB 0.823 69.728 68.868 0.061 0.000 0.983 43 T HN 0.328 nan 8.240 nan 0.000 0.455 44 Y N 2.302 122.607 120.300 0.008 0.000 2.350 44 Y HA 0.603 5.173 4.550 0.034 0.000 0.338 44 Y C -1.225 174.681 175.900 0.010 0.000 0.961 44 Y CA -0.797 57.305 58.100 0.004 0.000 1.100 44 Y CB 1.131 39.596 38.460 0.007 0.000 1.179 44 Y HN 0.432 nan 8.280 nan 0.000 0.454 45 V N 6.644 126.479 119.914 -0.132 0.000 2.577 45 V HA 0.575 4.714 4.120 0.031 0.000 0.303 45 V C -0.505 175.511 176.094 -0.129 0.000 1.042 45 V CA -0.982 61.278 62.300 -0.067 0.000 0.872 45 V CB 1.514 33.238 31.823 -0.166 0.000 0.998 45 V HN 0.712 nan 8.190 nan 0.000 0.423 46 K N 1.145 121.591 120.400 0.077 0.000 2.430 46 K HA 0.449 4.788 4.320 0.031 0.000 0.268 46 K C 1.432 178.179 176.600 0.246 0.000 1.043 46 K CA 0.166 56.505 56.287 0.086 0.000 0.899 46 K CB 2.138 34.709 32.500 0.119 0.000 1.472 46 K HN 0.801 nan 8.250 nan 0.000 0.451 47 T N -1.682 112.968 114.554 0.159 0.000 2.654 47 T HA -0.281 4.088 4.350 0.031 0.000 0.251 47 T C 1.306 176.070 174.700 0.106 0.000 1.163 47 T CA 2.255 64.447 62.100 0.152 0.000 1.136 47 T CB -0.514 68.396 68.868 0.069 0.000 0.839 47 T HN 0.745 nan 8.240 nan 0.000 0.466 48 G N 1.310 110.119 108.800 0.016 0.000 3.979 48 G HA2 0.569 4.548 3.960 0.031 0.000 0.287 48 G HA3 0.569 4.548 3.960 0.031 0.000 0.287 48 G C 0.128 174.912 174.900 -0.193 0.000 1.011 48 G CA 0.055 45.019 45.100 -0.227 0.000 0.818 48 G HN 0.849 nan 8.290 nan 0.000 0.470 49 M N -1.117 118.515 119.600 0.055 0.000 2.704 49 M HA 0.869 5.368 4.480 0.031 0.000 0.284 49 M C -2.115 174.368 176.300 0.304 0.000 1.275 49 M CA -0.971 54.402 55.300 0.121 0.000 0.811 49 M CB 2.660 35.320 32.600 0.100 0.000 1.741 49 M HN -0.207 nan 8.290 nan 0.000 0.458 50 V N 2.008 122.055 119.914 0.222 0.000 2.655 50 V HA 0.468 4.607 4.120 0.031 0.000 0.301 50 V C -1.214 174.970 176.094 0.150 0.000 1.082 50 V CA -0.588 61.840 62.300 0.213 0.000 0.899 50 V CB 2.041 33.996 31.823 0.220 0.000 1.014 50 V HN 0.797 nan 8.190 nan 0.000 0.429 51 L N 5.788 127.108 121.223 0.161 0.000 2.294 51 L HA 0.656 5.015 4.340 0.031 0.000 0.283 51 L C -0.978 175.952 176.870 0.100 0.000 1.015 51 L CA -0.541 54.368 54.840 0.116 0.000 0.831 51 L CB 1.724 43.846 42.059 0.105 0.000 1.217 51 L HN 0.479 nan 8.230 nan 0.000 0.420 52 V N 4.520 124.475 119.914 0.069 0.000 2.347 52 V HA 0.779 4.918 4.120 0.031 0.000 0.280 52 V C 0.532 176.647 176.094 0.036 0.000 1.021 52 V CA -0.325 62.008 62.300 0.056 0.000 0.847 52 V CB 0.972 32.826 31.823 0.052 0.000 0.990 52 V HN 0.899 nan 8.190 nan 0.000 0.444 53 G N 2.087 110.905 108.800 0.030 0.000 2.975 53 G HA2 0.914 4.893 3.960 0.031 0.000 0.291 53 G HA3 0.914 4.893 3.960 0.031 0.000 0.291 53 G C -0.156 174.748 174.900 0.006 0.000 1.334 53 G CA 0.048 45.156 45.100 0.013 0.000 0.843 53 G HN 1.411 nan 8.290 nan 0.000 0.548 54 G N -0.892 107.906 108.800 -0.003 0.000 2.337 54 G HA2 0.387 4.366 3.960 0.031 0.000 0.197 54 G HA3 0.387 4.366 3.960 0.031 0.000 0.197 54 G C -1.069 173.821 174.900 -0.017 0.000 1.238 54 G CA 0.136 45.231 45.100 -0.009 0.000 1.119 54 G HN 1.331 nan 8.290 nan 0.000 0.514 55 E N 0.066 120.253 120.200 -0.022 0.000 2.218 55 E HA 0.687 5.056 4.350 0.031 0.000 0.263 55 E C -0.998 175.580 176.600 -0.036 0.000 0.879 55 E CA -0.691 55.692 56.400 -0.029 0.000 0.762 55 E CB 2.095 31.779 29.700 -0.028 0.000 1.166 55 E HN 0.694 nan 8.360 nan 0.000 0.415 56 I N 1.733 122.277 120.570 -0.044 0.000 2.466 56 I HA 0.262 4.451 4.170 0.031 0.000 0.289 56 I C -0.691 175.383 176.117 -0.072 0.000 1.026 56 I CA -0.598 60.668 61.300 -0.057 0.000 1.078 56 I CB 2.432 40.396 38.000 -0.061 0.000 1.249 56 I HN 0.355 nan 8.210 nan 0.000 0.429 57 T N 3.622 118.133 114.554 -0.072 0.000 2.991 57 T HA 0.405 4.774 4.350 0.031 0.000 0.347 57 T C -0.389 174.257 174.700 -0.090 0.000 1.122 57 T CA -0.373 61.679 62.100 -0.080 0.000 1.062 57 T CB 1.047 69.881 68.868 -0.056 0.000 1.043 57 T HN 0.668 nan 8.240 nan 0.000 0.491 58 T N 0.240 114.714 114.554 -0.133 0.000 2.864 58 T HA 0.497 4.866 4.350 0.031 0.000 0.299 58 T C 0.987 175.561 174.700 -0.210 0.000 1.166 58 T CA -0.280 61.735 62.100 -0.141 0.000 1.007 58 T CB 1.519 70.305 68.868 -0.135 0.000 1.219 58 T HN 0.326 nan 8.240 nan 0.000 0.506 59 S N 1.144 116.744 115.700 -0.167 0.000 2.535 59 S HA 0.493 4.982 4.470 0.031 0.000 0.214 59 S C 1.014 175.473 174.600 -0.235 0.000 0.980 59 S CA 0.156 58.252 58.200 -0.174 0.000 0.907 59 S CB -0.205 62.965 63.200 -0.050 0.000 0.790 59 S HN 1.001 nan 8.310 nan 0.000 0.510 60 A N 0.925 123.614 122.820 -0.218 0.000 2.406 60 A HA 0.513 4.852 4.320 0.031 0.000 0.243 60 A C -0.761 176.638 177.584 -0.308 0.000 1.082 60 A CA -0.319 51.635 52.037 -0.139 0.000 0.786 60 A CB -0.029 18.928 19.000 -0.073 0.000 1.029 60 A HN 0.682 nan 8.150 nan 0.000 0.495 61 W N 1.068 122.377 121.300 0.013 0.000 2.463 61 W HA 0.492 5.172 4.660 0.033 0.000 0.316 61 W C -0.307 176.222 176.519 0.017 0.000 1.004 61 W CA -0.518 56.835 57.345 0.014 0.000 1.309 61 W CB 1.986 31.454 29.460 0.012 0.000 1.288 61 W HN 0.730 nan 8.180 nan 0.000 0.423 62 V N -0.316 119.721 119.914 0.204 0.000 3.046 62 V HA 0.633 4.772 4.120 0.031 0.000 0.316 62 V C -1.053 175.123 176.094 0.137 0.000 1.104 62 V CA -0.901 61.482 62.300 0.138 0.000 1.006 62 V CB 2.293 34.160 31.823 0.073 0.000 1.058 62 V HN 0.335 nan 8.190 nan 0.000 0.440 63 D N 1.687 122.149 120.400 0.103 0.000 2.460 63 D HA 0.378 5.037 4.640 0.031 0.000 0.232 63 D C 1.081 177.424 176.300 0.072 0.000 1.079 63 D CA -0.548 53.505 54.000 0.089 0.000 0.864 63 D CB 1.088 41.933 40.800 0.076 0.000 1.048 63 D HN 0.415 nan 8.370 nan 0.000 0.523 64 I N 2.893 123.504 120.570 0.068 0.000 2.163 64 I HA -0.228 3.960 4.170 0.031 0.000 0.243 64 I C 2.144 178.298 176.117 0.061 0.000 1.085 64 I CA 1.129 62.465 61.300 0.060 0.000 1.347 64 I CB -1.059 36.974 38.000 0.054 0.000 1.044 64 I HN 0.589 nan 8.210 nan 0.000 0.408 65 E N 1.365 121.600 120.200 0.058 0.000 2.038 65 E HA -0.285 4.084 4.350 0.031 0.000 0.195 65 E C 2.059 178.694 176.600 0.058 0.000 1.000 65 E CA 1.871 58.305 56.400 0.056 0.000 0.803 65 E CB -0.060 29.668 29.700 0.047 0.000 0.750 65 E HN 0.315 nan 8.360 nan 0.000 0.448 66 E N 0.466 120.699 120.200 0.056 0.000 2.051 66 E HA -0.127 4.242 4.350 0.031 0.000 0.192 66 E C 2.041 178.677 176.600 0.060 0.000 0.991 66 E CA 1.317 57.750 56.400 0.055 0.000 0.799 66 E CB -0.255 29.476 29.700 0.052 0.000 0.748 66 E HN 0.417 nan 8.360 nan 0.000 0.449 67 I N 0.239 120.846 120.570 0.062 0.000 2.208 67 I HA -0.308 3.881 4.170 0.031 0.000 0.245 67 I C 2.099 178.258 176.117 0.070 0.000 1.097 67 I CA 1.436 62.774 61.300 0.064 0.000 1.363 67 I CB -0.305 37.733 38.000 0.063 0.000 1.051 67 I HN 0.135 nan 8.210 nan 0.000 0.413 68 T N 0.320 114.918 114.554 0.073 0.000 2.639 68 T HA -0.143 4.226 4.350 0.031 0.000 0.261 68 T C 2.021 176.780 174.700 0.098 0.000 1.053 68 T CA 1.080 63.232 62.100 0.085 0.000 1.158 68 T CB -0.285 68.636 68.868 0.089 0.000 0.863 68 T HN 0.244 nan 8.240 nan 0.000 0.413 69 R N 1.273 121.828 120.500 0.093 0.000 2.113 69 R HA -0.126 4.233 4.340 0.031 0.000 0.244 69 R C 2.331 178.688 176.300 0.095 0.000 1.142 69 R CA 1.587 57.745 56.100 0.097 0.000 0.953 69 R CB -0.630 29.714 30.300 0.072 0.000 0.860 69 R HN 0.375 nan 8.270 nan 0.000 0.438 70 N N -0.141 118.606 118.700 0.079 0.000 2.120 70 N HA -0.100 4.659 4.740 0.031 0.000 0.188 70 N C 1.756 177.314 175.510 0.079 0.000 1.024 70 N CA 1.580 54.674 53.050 0.072 0.000 0.852 70 N CB -0.594 37.930 38.487 0.061 0.000 1.003 70 N HN 0.175 nan 8.380 nan 0.000 0.424 71 T N 0.616 115.219 114.554 0.082 0.000 2.746 71 T HA -0.028 4.341 4.350 0.031 0.000 0.267 71 T C 2.111 176.868 174.700 0.095 0.000 1.039 71 T CA 0.676 62.825 62.100 0.082 0.000 1.142 71 T CB -0.265 68.650 68.868 0.077 0.000 0.866 71 T HN -0.038 nan 8.240 nan 0.000 0.444 72 V N 1.077 121.063 119.914 0.119 0.000 2.307 72 V HA -0.121 4.018 4.120 0.031 0.000 0.245 72 V C 2.660 178.854 176.094 0.167 0.000 1.045 72 V CA 1.607 64.002 62.300 0.158 0.000 1.024 72 V CB -0.503 31.455 31.823 0.226 0.000 0.651 72 V HN 0.336 nan 8.190 nan 0.000 0.449 73 R N -0.137 120.448 120.500 0.143 0.000 2.112 73 R HA -0.284 4.075 4.340 0.031 0.000 0.242 73 R C 2.290 178.643 176.300 0.088 0.000 1.137 73 R CA 2.519 58.689 56.100 0.118 0.000 0.944 73 R CB -0.264 30.090 30.300 0.091 0.000 0.857 73 R HN 0.573 nan 8.270 nan 0.000 0.435 74 E N -0.009 120.237 120.200 0.076 0.000 2.085 74 E HA -0.193 4.176 4.350 0.031 0.000 0.194 74 E C 1.945 178.578 176.600 0.054 0.000 0.994 74 E CA 1.541 57.977 56.400 0.059 0.000 0.801 74 E CB -0.106 29.630 29.700 0.059 0.000 0.743 74 E HN 0.360 nan 8.360 nan 0.000 0.453 75 I N -1.000 119.612 120.570 0.070 0.000 2.151 75 I HA -0.269 3.920 4.170 0.031 0.000 0.243 75 I C 1.846 177.960 176.117 -0.006 0.000 1.080 75 I CA 1.676 63.011 61.300 0.058 0.000 1.339 75 I CB -0.015 38.045 38.000 0.100 0.000 1.039 75 I HN 0.402 nan 8.210 nan 0.000 0.409 76 G N -2.214 106.586 108.800 -0.000 0.000 3.033 76 G HA2 -0.173 3.806 3.960 0.031 0.000 0.208 76 G HA3 -0.173 3.806 3.960 0.031 0.000 0.208 76 G C -0.136 174.707 174.900 -0.095 0.000 1.006 76 G CA -0.642 44.403 45.100 -0.092 0.000 0.808 76 G HN 0.108 nan 8.290 nan 0.000 0.499 77 Y N 1.881 122.237 120.300 0.094 0.000 2.674 77 Y HA 0.383 4.947 4.550 0.023 0.000 0.354 77 Y C 1.365 177.358 175.900 0.156 0.000 1.089 77 Y CA 0.691 58.878 58.100 0.146 0.000 1.444 77 Y CB 1.174 39.766 38.460 0.220 0.000 1.187 77 Y HN 0.387 nan 8.280 nan 0.000 0.523 78 V N -0.458 119.607 119.914 0.251 0.000 3.199 78 V HA 0.397 4.536 4.120 0.031 0.000 0.331 78 V C -0.561 175.654 176.094 0.200 0.000 1.446 78 V CA -0.361 62.051 62.300 0.188 0.000 1.120 78 V CB -0.550 31.350 31.823 0.127 0.000 1.051 78 V HN 0.769 nan 8.190 nan 0.000 0.495 79 H N -0.346 118.799 119.070 0.125 0.000 3.079 79 H HA 0.462 5.036 4.556 0.030 0.000 0.356 79 H C 1.109 176.496 175.328 0.099 0.000 1.221 79 H CA 0.359 56.459 56.048 0.087 0.000 1.185 79 H CB 2.435 32.240 29.762 0.071 0.000 1.882 79 H HN 0.070 nan 8.280 nan 0.000 0.543 80 S N 1.602 117.469 115.700 0.278 0.000 2.442 80 S HA -0.164 4.324 4.470 0.031 0.000 0.236 80 S C 1.177 175.947 174.600 0.284 0.000 1.007 80 S CA 1.608 59.940 58.200 0.219 0.000 0.965 80 S CB -0.048 63.217 63.200 0.108 0.000 0.773 80 S HN 0.665 nan 8.310 nan 0.000 0.504 81 D N 2.426 123.085 120.400 0.431 0.000 2.149 81 D HA -0.077 4.582 4.640 0.031 0.000 0.198 81 D C 1.721 178.078 176.300 0.094 0.000 0.990 81 D CA 1.507 55.559 54.000 0.087 0.000 0.839 81 D CB -0.350 40.250 40.800 -0.333 0.000 0.948 81 D HN 0.636 nan 8.370 nan 0.000 0.460 82 M N -2.110 117.595 119.600 0.175 0.000 2.495 82 M HA 0.321 4.819 4.480 0.031 0.000 0.237 82 M C 1.440 177.930 176.300 0.317 0.000 1.131 82 M CA 0.560 56.000 55.300 0.234 0.000 1.032 82 M CB 0.858 33.623 32.600 0.274 0.000 1.513 82 M HN 0.059 nan 8.290 nan 0.000 0.488 83 G N 1.435 110.371 108.800 0.226 0.000 2.284 83 G HA2 -0.280 3.699 3.960 0.031 0.000 0.230 83 G HA3 -0.280 3.699 3.960 0.031 0.000 0.230 83 G C -0.146 174.849 174.900 0.159 0.000 1.021 83 G CA -0.251 44.946 45.100 0.162 0.000 0.619 83 G HN 0.455 nan 8.290 nan 0.000 0.510 84 F N 0.935 120.871 119.950 -0.022 0.000 2.613 84 F HA 0.634 5.187 4.527 0.043 0.000 0.310 84 F C -1.602 174.248 175.800 0.083 0.000 1.085 84 F CA -0.612 57.325 58.000 -0.106 0.000 0.945 84 F CB 2.501 41.210 39.000 -0.486 0.000 1.298 84 F HN 0.025 nan 8.300 nan 0.000 0.455 85 D N 2.683 123.071 120.400 -0.021 0.000 2.763 85 D HA 0.449 5.108 4.640 0.031 0.000 0.235 85 D C 0.209 176.530 176.300 0.036 0.000 1.334 85 D CA 0.051 54.103 54.000 0.087 0.000 0.950 85 D CB 1.921 42.725 40.800 0.008 0.000 1.433 85 D HN 0.655 nan 8.370 nan 0.000 0.580 86 A N 4.168 127.097 122.820 0.182 0.000 1.948 86 A HA -0.250 4.089 4.320 0.031 0.000 0.220 86 A C 1.644 179.266 177.584 0.062 0.000 1.177 86 A CA 1.549 53.679 52.037 0.155 0.000 0.636 86 A CB -0.456 18.645 19.000 0.167 0.000 0.815 86 A HN 0.755 nan 8.150 nan 0.000 0.449 87 N N -0.013 118.708 118.700 0.036 0.000 2.250 87 N HA -0.094 4.665 4.740 0.031 0.000 0.181 87 N C 1.519 177.013 175.510 -0.027 0.000 1.017 87 N CA 1.602 54.656 53.050 0.007 0.000 0.866 87 N CB -0.161 38.328 38.487 0.003 0.000 0.985 87 N HN 0.640 nan 8.380 nan 0.000 0.429 88 S N 0.255 115.919 115.700 -0.061 0.000 2.539 88 S HA 0.132 4.621 4.470 0.031 0.000 0.221 88 S C 1.146 175.658 174.600 -0.147 0.000 0.987 88 S CA -0.783 57.362 58.200 -0.090 0.000 0.929 88 S CB -0.803 62.342 63.200 -0.092 0.000 0.832 88 S HN 0.427 nan 8.310 nan 0.000 0.492 89 C N 1.725 120.902 119.300 -0.206 0.000 2.480 89 C HA 0.883 5.362 4.460 0.031 0.000 0.358 89 C C 0.814 175.713 174.990 -0.151 0.000 1.309 89 C CA -0.709 58.115 59.018 -0.323 0.000 2.465 89 C CB -0.167 27.195 27.740 -0.631 0.000 2.379 89 C HN 0.596 nan 8.230 nan 0.000 0.642 90 A N 1.134 123.880 122.820 -0.124 0.000 2.310 90 A HA 0.655 4.994 4.320 0.031 0.000 0.299 90 A C -0.454 177.141 177.584 0.017 0.000 1.147 90 A CA -0.431 51.584 52.037 -0.037 0.000 0.818 90 A CB 0.381 19.367 19.000 -0.024 0.000 1.096 90 A HN 1.298 nan 8.150 nan 0.000 0.495 91 V N 4.225 124.156 119.914 0.029 0.000 2.376 91 V HA 0.341 4.480 4.120 0.031 0.000 0.287 91 V C -0.405 175.716 176.094 0.045 0.000 1.015 91 V CA -0.405 61.928 62.300 0.055 0.000 0.834 91 V CB 0.973 32.829 31.823 0.055 0.000 1.001 91 V HN 0.741 nan 8.190 nan 0.000 0.428 92 L N 3.072 124.326 121.223 0.051 0.000 2.330 92 L HA 0.712 5.071 4.340 0.031 0.000 0.271 92 L C 0.033 176.925 176.870 0.037 0.000 1.013 92 L CA -0.160 54.702 54.840 0.036 0.000 0.816 92 L CB 2.272 44.348 42.059 0.029 0.000 1.287 92 L HN 0.597 nan 8.230 nan 0.000 0.435 93 S N 1.155 116.871 115.700 0.026 0.000 2.614 93 S HA 0.696 5.185 4.470 0.031 0.000 0.288 93 S C -0.371 174.236 174.600 0.012 0.000 1.137 93 S CA -0.457 57.758 58.200 0.024 0.000 0.992 93 S CB 1.963 65.180 63.200 0.029 0.000 1.026 93 S HN 0.674 nan 8.310 nan 0.000 0.486 94 A N 3.806 126.629 122.820 0.006 0.000 3.159 94 A HA 0.624 4.963 4.320 0.031 0.000 0.330 94 A C -0.641 176.941 177.584 -0.004 0.000 1.032 94 A CA -0.380 51.654 52.037 -0.003 0.000 0.841 94 A CB -0.247 18.744 19.000 -0.015 0.000 1.093 94 A HN 0.744 nan 8.150 nan 0.000 0.478 95 I N 1.723 122.291 120.570 -0.003 0.000 2.354 95 I HA 0.527 4.716 4.170 0.031 0.000 0.286 95 I C 0.915 177.022 176.117 -0.016 0.000 1.007 95 I CA -0.394 60.900 61.300 -0.010 0.000 1.167 95 I CB 1.886 39.879 38.000 -0.011 0.000 1.320 95 I HN 0.497 nan 8.210 nan 0.000 0.458 96 G N 4.953 113.741 108.800 -0.019 0.000 2.642 96 G HA2 0.590 4.569 3.960 0.031 0.000 0.291 96 G HA3 0.590 4.569 3.960 0.031 0.000 0.291 96 G C -0.715 174.166 174.900 -0.031 0.000 1.345 96 G CA -0.622 44.465 45.100 -0.022 0.000 1.043 96 G HN 0.430 nan 8.290 nan 0.000 0.528 97 K N -0.396 119.985 120.400 -0.031 0.000 2.123 97 K HA 0.304 4.643 4.320 0.031 0.000 0.248 97 K C 0.207 176.788 176.600 -0.032 0.000 0.969 97 K CA -0.471 55.794 56.287 -0.038 0.000 0.882 97 K CB 1.657 34.133 32.500 -0.039 0.000 1.080 97 K HN 0.534 nan 8.250 nan 0.000 0.441 98 Q N 1.275 121.055 119.800 -0.034 0.000 2.330 98 Q HA -0.004 4.355 4.340 0.031 0.000 0.279 98 Q C -0.515 175.471 176.000 -0.023 0.000 1.024 98 Q CA 0.026 55.812 55.803 -0.028 0.000 0.900 98 Q CB 0.798 29.519 28.738 -0.030 0.000 1.221 98 Q HN 0.596 nan 8.270 nan 0.000 0.396 99 S N 5.329 121.017 115.700 -0.020 0.000 2.525 99 S HA 0.101 4.589 4.470 0.031 0.000 0.285 99 S C -1.540 173.050 174.600 -0.016 0.000 1.283 99 S CA -1.068 57.122 58.200 -0.017 0.000 1.072 99 S CB 0.769 63.960 63.200 -0.015 0.000 0.867 99 S HN 0.631 nan 8.310 nan 0.000 0.492 100 P HA -0.081 nan 4.420 nan 0.000 0.218 100 P C 0.701 177.994 177.300 -0.013 0.000 1.149 100 P CA 1.037 64.128 63.100 -0.014 0.000 0.817 100 P CB 0.012 31.705 31.700 -0.012 0.000 0.785 101 D N -0.062 120.332 120.400 -0.012 0.000 2.123 101 D HA -0.125 4.534 4.640 0.031 0.000 0.196 101 D C 2.092 178.385 176.300 -0.010 0.000 0.992 101 D CA 0.978 54.971 54.000 -0.010 0.000 0.833 101 D CB -0.663 40.132 40.800 -0.009 0.000 0.954 101 D HN 0.224 nan 8.370 nan 0.000 0.455 102 I N 0.446 121.009 120.570 -0.011 0.000 2.233 102 I HA -0.198 3.991 4.170 0.031 0.000 0.243 102 I C 2.312 178.423 176.117 -0.010 0.000 1.093 102 I CA 0.634 61.928 61.300 -0.011 0.000 1.380 102 I CB -0.334 37.658 38.000 -0.013 0.000 1.067 102 I HN 0.054 nan 8.210 nan 0.000 0.413 103 N N 1.460 120.153 118.700 -0.012 0.000 2.094 103 N HA -0.275 4.484 4.740 0.031 0.000 0.191 103 N C 1.898 177.399 175.510 -0.015 0.000 1.023 103 N CA 1.888 54.931 53.050 -0.011 0.000 0.857 103 N CB -0.010 38.469 38.487 -0.013 0.000 1.013 103 N HN 0.551 nan 8.380 nan 0.000 0.426 104 Q N -0.815 118.975 119.800 -0.016 0.000 2.234 104 Q HA -0.059 4.300 4.340 0.031 0.000 0.206 104 Q C 1.882 177.868 176.000 -0.023 0.000 0.980 104 Q CA 1.567 57.358 55.803 -0.020 0.000 0.869 104 Q CB -0.399 28.329 28.738 -0.017 0.000 0.912 104 Q HN 0.274 nan 8.270 nan 0.000 0.436 105 G N 0.350 109.140 108.800 -0.017 0.000 2.683 105 G HA2 0.075 4.054 3.960 0.031 0.000 0.213 105 G HA3 0.075 4.054 3.960 0.031 0.000 0.213 105 G C 1.301 176.192 174.900 -0.015 0.000 1.142 105 G CA 0.177 45.269 45.100 -0.014 0.000 0.793 105 G HN 0.195 nan 8.290 nan 0.000 0.534 106 V N 0.650 120.557 119.914 -0.012 0.000 2.341 106 V HA 0.078 4.217 4.120 0.031 0.000 0.240 106 V C 0.348 176.409 176.094 -0.056 0.000 1.035 106 V CA 0.972 63.276 62.300 0.007 0.000 1.033 106 V CB 0.032 31.877 31.823 0.037 0.000 0.678 106 V HN 0.151 nan 8.190 nan 0.000 0.464 107 D N 1.144 121.509 120.400 -0.057 0.000 2.428 107 D HA 0.412 5.070 4.640 0.031 0.000 0.221 107 D C 0.026 176.262 176.300 -0.107 0.000 1.123 107 D CA 0.004 53.938 54.000 -0.109 0.000 0.869 107 D CB 0.905 41.678 40.800 -0.045 0.000 1.032 107 D HN 0.290 nan 8.370 nan 0.000 0.506 108 R N 0.478 120.887 120.500 -0.151 0.000 2.797 108 R HA 0.638 4.997 4.340 0.031 0.000 0.251 108 R C 1.396 177.636 176.300 -0.101 0.000 1.107 108 R CA -0.767 55.270 56.100 -0.106 0.000 1.084 108 R CB 0.685 30.924 30.300 -0.101 0.000 1.205 108 R HN 0.271 nan 8.270 nan 0.000 0.515 109 A N 0.599 123.377 122.820 -0.069 0.000 1.870 109 A HA -0.203 4.136 4.320 0.031 0.000 0.219 109 A C 0.701 178.246 177.584 -0.065 0.000 1.224 109 A CA 1.903 53.907 52.037 -0.055 0.000 0.650 109 A CB -0.744 18.232 19.000 -0.040 0.000 0.836 109 A HN 0.700 nan 8.150 nan 0.000 0.454 110 D N -0.765 119.593 120.400 -0.069 0.000 2.343 110 D HA 0.296 4.955 4.640 0.031 0.000 0.255 110 D C -1.822 174.406 176.300 -0.120 0.000 1.187 110 D CA -2.199 51.759 54.000 -0.069 0.000 0.875 110 D CB 1.112 41.882 40.800 -0.051 0.000 1.136 110 D HN -0.012 nan 8.370 nan 0.000 0.469 111 P HA -0.132 nan 4.420 nan 0.000 0.218 111 P C 1.380 178.556 177.300 -0.206 0.000 1.148 111 P CA 0.507 63.500 63.100 -0.178 0.000 0.822 111 P CB 0.284 31.960 31.700 -0.041 0.000 0.784 112 L N 0.429 121.611 121.223 -0.069 0.000 2.027 112 L HA -0.159 4.200 4.340 0.031 0.000 0.206 112 L C 2.383 179.231 176.870 -0.037 0.000 1.074 112 L CA 1.910 56.752 54.840 0.003 0.000 0.745 112 L CB -2.217 39.855 42.059 0.022 0.000 0.898 112 L HN 0.195 nan 8.230 nan 0.000 0.433 113 E N 0.037 120.189 120.200 -0.079 0.000 2.401 113 E HA -0.179 4.190 4.350 0.031 0.000 0.199 113 E C 0.523 177.043 176.600 -0.133 0.000 1.023 113 E CA 0.043 56.400 56.400 -0.071 0.000 0.859 113 E CB -0.242 29.421 29.700 -0.062 0.000 0.780 113 E HN 0.520 nan 8.360 nan 0.000 0.523 114 Q N 1.305 120.901 119.800 -0.339 0.000 2.304 114 Q HA 0.056 4.415 4.340 0.031 0.000 0.315 114 Q C 0.302 176.197 176.000 -0.175 0.000 1.075 114 Q CA 0.369 55.842 55.803 -0.551 0.000 0.988 114 Q CB 0.730 28.459 28.738 -1.683 0.000 1.146 114 Q HN 0.357 nan 8.270 nan 0.000 0.383 115 G N 1.122 109.894 108.800 -0.048 0.000 2.504 115 G HA2 0.489 4.468 3.960 0.031 0.000 0.288 115 G HA3 0.489 4.468 3.960 0.031 0.000 0.288 115 G C -0.551 174.424 174.900 0.126 0.000 1.182 115 G CA -0.336 44.806 45.100 0.071 0.000 0.894 115 G HN 0.771 nan 8.290 nan 0.000 0.521 116 A N -0.338 122.531 122.820 0.082 0.000 2.498 116 A HA 0.466 4.805 4.320 0.031 0.000 0.239 116 A C 1.780 179.353 177.584 -0.018 0.000 1.068 116 A CA 0.595 52.622 52.037 -0.017 0.000 0.766 116 A CB 0.267 19.258 19.000 -0.015 0.000 1.003 116 A HN 1.368 nan 8.150 nan 0.000 0.497 117 G N 0.136 108.893 108.800 -0.071 0.000 2.470 117 G HA2 0.182 4.160 3.960 0.031 0.000 0.220 117 G HA3 0.182 4.160 3.960 0.031 0.000 0.220 117 G C 0.373 175.247 174.900 -0.044 0.000 1.121 117 G CA 1.421 46.489 45.100 -0.054 0.000 0.766 117 G HN 0.893 nan 8.290 nan 0.000 0.553 118 D N -2.574 117.798 120.400 -0.046 0.000 2.738 118 D HA 0.188 4.847 4.640 0.031 0.000 0.308 118 D C -0.611 175.695 176.300 0.010 0.000 1.311 118 D CA -0.640 53.348 54.000 -0.020 0.000 0.799 118 D CB 0.155 40.937 40.800 -0.031 0.000 1.332 118 D HN 0.182 nan 8.370 nan 0.000 0.441 119 Q N 0.312 120.126 119.800 0.023 0.000 2.199 119 Q HA 0.704 5.063 4.340 0.031 0.000 0.232 119 Q C 0.138 176.167 176.000 0.048 0.000 0.969 119 Q CA -0.478 55.356 55.803 0.051 0.000 0.925 119 Q CB 1.692 30.449 28.738 0.033 0.000 1.198 119 Q HN 0.663 nan 8.270 nan 0.000 0.494 120 G N 0.047 108.885 108.800 0.064 0.000 2.359 120 G HA2 0.288 4.267 3.960 0.031 0.000 0.314 120 G HA3 0.288 4.267 3.960 0.031 0.000 0.314 120 G C -1.623 173.308 174.900 0.052 0.000 1.364 120 G CA -0.539 44.589 45.100 0.047 0.000 0.978 120 G HN 0.991 nan 8.290 nan 0.000 0.615 121 L N -1.826 119.399 121.223 0.003 0.000 2.354 121 L HA 1.003 5.362 4.340 0.031 0.000 0.269 121 L C 0.062 176.869 176.870 -0.105 0.000 1.005 121 L CA -1.312 53.477 54.840 -0.085 0.000 0.819 121 L CB 2.226 44.177 42.059 -0.180 0.000 1.311 121 L HN 0.738 nan 8.230 nan 0.000 0.423 122 M N 1.379 120.876 119.600 -0.171 0.000 2.457 122 M HA 0.556 5.055 4.480 0.031 0.000 0.300 122 M C -1.653 174.518 176.300 -0.215 0.000 1.141 122 M CA -0.373 54.864 55.300 -0.106 0.000 0.901 122 M CB 1.522 34.143 32.600 0.034 0.000 1.687 122 M HN 0.595 nan 8.290 nan 0.000 0.449 123 F N 0.448 120.429 119.950 0.051 0.000 2.467 123 F HA 0.736 5.279 4.527 0.027 0.000 0.336 123 F C 0.849 176.735 175.800 0.143 0.000 1.123 123 F CA -0.537 57.504 58.000 0.068 0.000 0.964 123 F CB 2.327 41.357 39.000 0.049 0.000 1.136 123 F HN 0.811 nan 8.300 nan 0.000 0.447 124 G N 2.172 111.159 108.800 0.312 0.000 2.441 124 G HA2 0.525 4.504 3.960 0.031 0.000 0.334 124 G HA3 0.525 4.504 3.960 0.031 0.000 0.334 124 G C -2.431 172.539 174.900 0.116 0.000 1.161 124 G CA -0.459 44.768 45.100 0.212 0.000 0.935 124 G HN 0.532 nan 8.290 nan 0.000 0.488 125 Y N -0.241 119.890 120.300 -0.283 0.000 2.552 125 Y HA 0.625 5.192 4.550 0.028 0.000 0.337 125 Y C -0.621 175.108 175.900 -0.285 0.000 1.094 125 Y CA -0.696 57.106 58.100 -0.496 0.000 1.028 125 Y CB 2.111 39.863 38.460 -1.181 0.000 1.321 125 Y HN 0.961 nan 8.280 nan 0.000 0.456 126 A N 2.683 124.987 122.820 -0.860 0.000 2.549 126 A HA 0.782 5.120 4.320 0.031 0.000 0.297 126 A C -1.329 175.807 177.584 -0.748 0.000 1.061 126 A CA -0.341 51.362 52.037 -0.557 0.000 0.690 126 A CB 1.996 20.829 19.000 -0.279 0.000 1.287 126 A HN 0.755 nan 8.150 nan 0.000 0.402 127 T N 0.034 114.354 114.554 -0.390 0.000 2.982 127 T HA 0.422 4.791 4.350 0.031 0.000 0.321 127 T C -0.211 174.417 174.700 -0.120 0.000 1.229 127 T CA -0.140 61.794 62.100 -0.277 0.000 1.044 127 T CB 0.880 69.620 68.868 -0.213 0.000 1.184 127 T HN 0.980 nan 8.240 nan 0.000 0.477 128 N N 2.553 121.201 118.700 -0.087 0.000 2.434 128 N HA 0.060 4.819 4.740 0.031 0.000 0.196 128 N C 0.985 176.490 175.510 -0.008 0.000 1.183 128 N CA 0.093 53.119 53.050 -0.040 0.000 0.849 128 N CB -0.032 38.435 38.487 -0.033 0.000 0.992 128 N HN 0.776 nan 8.380 nan 0.000 0.460 129 E N -0.176 120.021 120.200 -0.006 0.000 2.204 129 E HA -0.094 4.275 4.350 0.031 0.000 0.195 129 E C -0.190 176.445 176.600 0.058 0.000 0.990 129 E CA 1.071 57.488 56.400 0.030 0.000 0.821 129 E CB 0.196 29.912 29.700 0.026 0.000 0.750 129 E HN 0.605 nan 8.360 nan 0.000 0.477 130 T N -3.450 111.130 114.554 0.043 0.000 2.868 130 T HA 0.150 4.519 4.350 0.031 0.000 0.306 130 T C 0.070 174.790 174.700 0.032 0.000 1.224 130 T CA -0.769 61.363 62.100 0.054 0.000 1.012 130 T CB 1.447 70.347 68.868 0.053 0.000 1.221 130 T HN -0.276 nan 8.240 nan 0.000 0.499 131 D N 0.855 121.275 120.400 0.032 0.000 2.133 131 D HA -0.139 4.519 4.640 0.031 0.000 0.192 131 D C 2.046 178.352 176.300 0.010 0.000 1.001 131 D CA 2.107 56.117 54.000 0.017 0.000 0.844 131 D CB -0.449 40.360 40.800 0.015 0.000 0.944 131 D HN 0.663 nan 8.370 nan 0.000 0.447 132 V N -1.217 118.706 119.914 0.015 0.000 3.602 132 V HA 0.078 4.217 4.120 0.031 0.000 0.289 132 V C 0.367 176.482 176.094 0.035 0.000 1.265 132 V CA -0.198 62.113 62.300 0.019 0.000 1.202 132 V CB -0.779 31.055 31.823 0.019 0.000 1.012 132 V HN 0.103 nan 8.190 nan 0.000 0.431 133 L N -1.728 119.507 121.223 0.020 0.000 3.737 133 L HA -0.179 4.180 4.340 0.031 0.000 0.418 133 L C 0.142 177.034 176.870 0.038 0.000 1.216 133 L CA 1.325 56.166 54.840 0.003 0.000 0.915 133 L CB -2.297 39.747 42.059 -0.025 0.000 1.834 133 L HN 0.526 nan 8.230 nan 0.000 0.943 134 M N -0.568 119.083 119.600 0.085 0.000 2.644 134 M HA 0.575 5.074 4.480 0.031 0.000 0.316 134 M C -1.961 174.418 176.300 0.131 0.000 1.200 134 M CA -2.277 53.126 55.300 0.172 0.000 0.944 134 M CB 1.671 34.393 32.600 0.203 0.000 1.691 134 M HN -0.246 nan 8.290 nan 0.000 0.471 135 P HA 0.181 nan 4.420 nan 0.000 0.272 135 P C -0.189 177.126 177.300 0.026 0.000 1.223 135 P CA 0.019 63.174 63.100 0.092 0.000 0.784 135 P CB 0.433 32.198 31.700 0.108 0.000 0.923 136 A N 4.290 127.071 122.820 -0.066 0.000 1.854 136 A HA -0.016 4.323 4.320 0.031 0.000 0.214 136 A C -0.543 176.939 177.584 -0.171 0.000 1.192 136 A CA 1.590 53.556 52.037 -0.117 0.000 0.611 136 A CB -2.395 16.505 19.000 -0.166 0.000 0.832 136 A HN 0.430 nan 8.150 nan 0.000 0.442 137 P HA -0.206 nan 4.420 nan 0.000 0.217 137 P C 1.509 178.927 177.300 0.195 0.000 1.158 137 P CA 1.391 64.442 63.100 -0.081 0.000 0.887 137 P CB -0.092 31.691 31.700 0.138 0.000 0.792 138 I N -0.755 119.887 120.570 0.120 0.000 2.439 138 I HA -0.168 4.020 4.170 0.031 0.000 0.251 138 I C 1.897 178.022 176.117 0.015 0.000 1.139 138 I CA 1.843 63.169 61.300 0.043 0.000 1.438 138 I CB -1.153 36.896 38.000 0.081 0.000 1.085 138 I HN 0.003 nan 8.210 nan 0.000 0.427 139 T N -1.824 112.760 114.554 0.050 0.000 2.777 139 T HA -0.219 4.150 4.350 0.031 0.000 0.266 139 T C 1.907 176.583 174.700 -0.040 0.000 1.040 139 T CA 1.565 63.658 62.100 -0.012 0.000 1.141 139 T CB -1.003 67.742 68.868 -0.205 0.000 0.868 139 T HN 0.343 nan 8.240 nan 0.000 0.444 140 Y N 1.964 122.427 120.300 0.272 0.000 2.263 140 Y HA 0.370 4.941 4.550 0.035 0.000 0.292 140 Y C 3.032 179.086 175.900 0.257 0.000 1.130 140 Y CA 0.042 58.329 58.100 0.312 0.000 1.179 140 Y CB -0.988 37.765 38.460 0.489 0.000 0.998 140 Y HN 0.328 nan 8.280 nan 0.000 0.532 141 A N -0.491 122.535 122.820 0.343 0.000 1.902 141 A HA -0.207 4.132 4.320 0.031 0.000 0.217 141 A C 1.935 179.656 177.584 0.229 0.000 1.181 141 A CA 1.797 53.975 52.037 0.236 0.000 0.623 141 A CB -0.805 18.277 19.000 0.136 0.000 0.818 141 A HN 0.432 nan 8.150 nan 0.000 0.443 142 H N 0.001 119.201 119.070 0.217 0.000 2.321 142 H HA -0.058 4.524 4.556 0.044 0.000 0.300 142 H C 2.306 177.734 175.328 0.168 0.000 1.087 142 H CA 1.732 57.912 56.048 0.220 0.000 1.319 142 H CB -0.266 29.609 29.762 0.189 0.000 1.379 142 H HN 0.507 nan 8.280 nan 0.000 0.501 143 R N 0.143 120.804 120.500 0.268 0.000 2.105 143 R HA -0.106 4.252 4.340 0.031 0.000 0.239 143 R C 2.613 179.007 176.300 0.156 0.000 1.135 143 R CA 0.995 57.192 56.100 0.162 0.000 0.967 143 R CB -0.381 30.033 30.300 0.190 0.000 0.861 143 R HN 0.243 nan 8.270 nan 0.000 0.442 144 L N 0.531 121.882 121.223 0.213 0.000 1.994 144 L HA -0.183 4.176 4.340 0.031 0.000 0.208 144 L C 2.602 179.570 176.870 0.163 0.000 1.071 144 L CA 1.372 56.322 54.840 0.183 0.000 0.745 144 L CB -0.691 41.492 42.059 0.208 0.000 0.892 144 L HN 0.125 nan 8.230 nan 0.000 0.431 145 V N -3.190 116.856 119.914 0.221 0.000 2.515 145 V HA -0.276 3.863 4.120 0.031 0.000 0.250 145 V C 2.206 178.428 176.094 0.215 0.000 1.058 145 V CA 1.607 64.059 62.300 0.253 0.000 1.064 145 V CB -0.856 31.181 31.823 0.356 0.000 0.675 145 V HN 0.495 nan 8.190 nan 0.000 0.461 146 Q N 0.330 120.174 119.800 0.073 0.000 2.167 146 Q HA -0.222 4.137 4.340 0.031 0.000 0.202 146 Q C 2.437 178.351 176.000 -0.144 0.000 0.970 146 Q CA 1.891 57.510 55.803 -0.307 0.000 0.855 146 Q CB -0.054 28.376 28.738 -0.512 0.000 0.911 146 Q HN 0.676 nan 8.270 nan 0.000 0.438 147 R N 0.458 120.933 120.500 -0.041 0.000 2.062 147 R HA -0.160 4.199 4.340 0.031 0.000 0.231 147 R C 2.238 178.521 176.300 -0.028 0.000 1.136 147 R CA 1.911 57.994 56.100 -0.029 0.000 0.948 147 R CB -0.604 29.703 30.300 0.011 0.000 0.845 147 R HN 0.213 nan 8.270 nan 0.000 0.430 148 Q N 0.315 120.117 119.800 0.005 0.000 2.133 148 Q HA -0.204 4.155 4.340 0.031 0.000 0.208 148 Q C 1.768 177.747 176.000 -0.035 0.000 0.991 148 Q CA 2.439 58.234 55.803 -0.013 0.000 0.867 148 Q CB -0.377 28.381 28.738 0.035 0.000 0.911 148 Q HN 0.469 nan 8.270 nan 0.000 0.417 149 A N 0.778 123.599 122.820 0.002 0.000 1.930 149 A HA -0.215 4.124 4.320 0.031 0.000 0.217 149 A C 1.900 179.459 177.584 -0.043 0.000 1.175 149 A CA 1.781 53.819 52.037 0.003 0.000 0.627 149 A CB -0.569 18.484 19.000 0.088 0.000 0.815 149 A HN 0.655 nan 8.150 nan 0.000 0.443 150 E N -0.431 119.732 120.200 -0.062 0.000 2.112 150 E HA -0.077 4.292 4.350 0.031 0.000 0.190 150 E C 1.638 178.192 176.600 -0.076 0.000 0.979 150 E CA 1.226 57.584 56.400 -0.069 0.000 0.814 150 E CB -0.269 29.384 29.700 -0.078 0.000 0.762 150 E HN 0.240 nan 8.360 nan 0.000 0.460 151 V N 0.563 120.424 119.914 -0.088 0.000 2.970 151 V HA -0.054 4.085 4.120 0.031 0.000 0.260 151 V C 2.299 178.303 176.094 -0.151 0.000 1.100 151 V CA 1.881 64.114 62.300 -0.111 0.000 1.122 151 V CB -0.442 31.309 31.823 -0.119 0.000 0.721 151 V HN 0.334 nan 8.190 nan 0.000 0.483 152 R N -0.302 120.111 120.500 -0.145 0.000 2.066 152 R HA -0.039 4.320 4.340 0.031 0.000 0.224 152 R C 2.398 178.626 176.300 -0.119 0.000 1.122 152 R CA 1.368 57.367 56.100 -0.167 0.000 0.974 152 R CB -0.185 30.024 30.300 -0.152 0.000 0.871 152 R HN 0.410 nan 8.270 nan 0.000 0.435 153 K N 0.915 121.264 120.400 -0.086 0.000 2.057 153 K HA -0.112 4.227 4.320 0.031 0.000 0.206 153 K C 1.625 178.191 176.600 -0.057 0.000 1.050 153 K CA 1.712 57.962 56.287 -0.062 0.000 0.935 153 K CB -0.139 32.335 32.500 -0.044 0.000 0.715 153 K HN 0.324 nan 8.250 nan 0.000 0.439 154 N N -0.181 118.482 118.700 -0.062 0.000 2.550 154 N HA -0.038 4.720 4.740 0.031 0.000 0.186 154 N C 0.915 176.391 175.510 -0.057 0.000 1.110 154 N CA 1.160 54.178 53.050 -0.054 0.000 0.912 154 N CB 0.095 38.550 38.487 -0.053 0.000 0.968 154 N HN 0.236 nan 8.380 nan 0.000 0.448 155 G N -1.574 107.181 108.800 -0.075 0.000 2.143 155 G HA2 -0.324 3.654 3.960 0.031 0.000 0.249 155 G HA3 -0.324 3.654 3.960 0.031 0.000 0.249 155 G C 0.917 175.766 174.900 -0.084 0.000 0.981 155 G CA 0.746 45.801 45.100 -0.074 0.000 0.665 155 G HN 0.391 nan 8.290 nan 0.000 0.528 156 T N 0.068 114.561 114.554 -0.101 0.000 2.708 156 T HA 0.091 4.460 4.350 0.031 0.000 0.266 156 T C 1.262 175.874 174.700 -0.146 0.000 1.037 156 T CA 1.299 63.341 62.100 -0.097 0.000 1.146 156 T CB -0.042 68.770 68.868 -0.094 0.000 0.865 156 T HN 0.360 nan 8.240 nan 0.000 0.435 157 L N 2.413 123.471 121.223 -0.275 0.000 2.445 157 L HA 0.278 4.636 4.340 0.031 0.000 0.252 157 L C -1.719 174.793 176.870 -0.597 0.000 1.105 157 L CA -1.741 52.757 54.840 -0.570 0.000 0.943 157 L CB 1.599 43.157 42.059 -0.834 0.000 1.277 157 L HN 0.011 nan 8.230 nan 0.000 0.465 158 P HA -0.173 nan 4.420 nan 0.000 0.221 158 P C 1.104 178.342 177.300 -0.104 0.000 1.145 158 P CA 1.233 64.238 63.100 -0.158 0.000 0.795 158 P CB -0.010 31.676 31.700 -0.024 0.000 0.775 159 W N -0.762 120.530 121.300 -0.014 0.000 3.256 159 W HA 0.270 4.950 4.660 0.034 0.000 0.269 159 W C -0.004 176.515 176.519 -0.001 0.000 1.310 159 W CA -0.576 56.766 57.345 -0.006 0.000 1.673 159 W CB -1.072 28.391 29.460 0.006 0.000 1.115 159 W HN -0.196 nan 8.180 nan 0.000 0.686 160 L N 2.287 123.324 121.223 -0.310 0.000 2.397 160 L HA 0.340 4.699 4.340 0.031 0.000 0.271 160 L C 0.418 177.211 176.870 -0.130 0.000 1.148 160 L CA -0.194 54.500 54.840 -0.244 0.000 0.825 160 L CB 0.534 42.351 42.059 -0.404 0.000 1.117 160 L HN -0.248 nan 8.230 nan 0.000 0.456 161 R N 2.459 122.888 120.500 -0.119 0.000 2.828 161 R HA 0.348 4.707 4.340 0.031 0.000 0.264 161 R C -1.709 174.462 176.300 -0.215 0.000 1.022 161 R CA -1.495 54.502 56.100 -0.171 0.000 1.021 161 R CB 0.945 31.152 30.300 -0.155 0.000 1.163 161 R HN 0.201 nan 8.270 nan 0.000 0.494 162 P HA -0.151 nan 4.420 nan 0.000 0.215 162 P C -0.392 176.856 177.300 -0.086 0.000 1.157 162 P CA 1.206 64.131 63.100 -0.291 0.000 0.874 162 P CB 0.044 31.345 31.700 -0.664 0.000 0.790 163 D N -0.036 120.357 120.400 -0.011 0.000 2.450 163 D HA 0.337 4.996 4.640 0.031 0.000 0.247 163 D C -0.378 175.983 176.300 0.101 0.000 1.162 163 D CA 0.492 54.569 54.000 0.127 0.000 0.879 163 D CB -0.008 40.929 40.800 0.228 0.000 1.163 163 D HN 0.070 nan 8.370 nan 0.000 0.472 164 A N 3.380 126.340 122.820 0.234 0.000 2.594 164 A HA 0.589 4.928 4.320 0.031 0.000 0.296 164 A C -1.037 176.719 177.584 0.286 0.000 1.056 164 A CA -0.860 51.337 52.037 0.266 0.000 0.693 164 A CB 1.333 20.429 19.000 0.160 0.000 1.278 164 A HN 0.454 nan 8.150 nan 0.000 0.408 165 K N 0.341 120.911 120.400 0.283 0.000 2.469 165 K HA 0.764 5.103 4.320 0.031 0.000 0.254 165 K C -0.865 175.846 176.600 0.184 0.000 0.939 165 K CA -0.471 55.940 56.287 0.206 0.000 0.812 165 K CB 2.343 34.954 32.500 0.186 0.000 1.301 165 K HN 1.013 nan 8.250 nan 0.000 0.433 166 S N 1.411 117.202 115.700 0.152 0.000 2.547 166 S HA 0.402 4.891 4.470 0.031 0.000 0.281 166 S C -1.278 173.399 174.600 0.128 0.000 1.118 166 S CA -0.748 57.547 58.200 0.158 0.000 0.947 166 S CB 1.939 65.247 63.200 0.181 0.000 1.053 166 S HN 0.607 nan 8.310 nan 0.000 0.482 167 Q N 2.202 122.080 119.800 0.130 0.000 2.323 167 Q HA 0.729 5.088 4.340 0.031 0.000 0.271 167 Q C -1.956 174.119 176.000 0.126 0.000 1.048 167 Q CA -0.745 55.121 55.803 0.104 0.000 0.792 167 Q CB 2.077 30.845 28.738 0.051 0.000 1.280 167 Q HN 0.742 nan 8.270 nan 0.000 0.441 168 V N 1.996 121.998 119.914 0.146 0.000 2.841 168 V HA 0.612 4.751 4.120 0.031 0.000 0.310 168 V C -0.604 175.595 176.094 0.173 0.000 1.090 168 V CA -0.721 61.660 62.300 0.134 0.000 0.930 168 V CB 2.044 33.983 31.823 0.194 0.000 1.014 168 V HN 0.876 nan 8.190 nan 0.000 0.425 169 T N 1.863 116.454 114.554 0.062 0.000 2.841 169 T HA 0.755 5.124 4.350 0.031 0.000 0.285 169 T C -1.021 173.707 174.700 0.046 0.000 0.991 169 T CA -0.275 61.908 62.100 0.138 0.000 0.966 169 T CB 0.711 69.611 68.868 0.054 0.000 0.962 169 T HN 0.173 nan 8.240 nan 0.000 0.438 170 F N 1.924 121.913 119.950 0.065 0.000 2.403 170 F HA 0.502 5.047 4.527 0.030 0.000 0.326 170 F C 0.984 176.723 175.800 -0.103 0.000 1.081 170 F CA -0.841 57.102 58.000 -0.094 0.000 1.041 170 F CB 1.513 40.394 39.000 -0.200 0.000 1.234 170 F HN 0.535 nan 8.300 nan 0.000 0.503 171 Q N 1.391 121.122 119.800 -0.116 0.000 2.303 171 Q HA 0.311 4.670 4.340 0.031 0.000 0.257 171 Q C -1.719 174.135 176.000 -0.244 0.000 0.941 171 Q CA -0.331 55.396 55.803 -0.126 0.000 0.931 171 Q CB 1.139 29.789 28.738 -0.146 0.000 1.215 171 Q HN 0.527 nan 8.270 nan 0.000 0.437 172 Y N 1.599 121.732 120.300 -0.280 0.000 2.345 172 Y HA 0.264 4.832 4.550 0.030 0.000 0.331 172 Y C -0.501 175.278 175.900 -0.202 0.000 0.959 172 Y CA -0.806 57.099 58.100 -0.326 0.000 1.204 172 Y CB 1.387 39.467 38.460 -0.633 0.000 1.135 172 Y HN 0.574 nan 8.280 nan 0.000 0.477 173 D N 1.978 122.397 120.400 0.031 0.000 2.619 173 D HA 0.235 4.894 4.640 0.031 0.000 0.241 173 D C -0.181 176.162 176.300 0.071 0.000 1.087 173 D CA -0.408 53.625 54.000 0.055 0.000 0.851 173 D CB 1.372 42.180 40.800 0.013 0.000 1.474 173 D HN 0.512 nan 8.370 nan 0.000 0.478 174 D N 2.588 123.037 120.400 0.081 0.000 2.911 174 D HA -0.174 4.485 4.640 0.031 0.000 0.227 174 D C 1.038 177.388 176.300 0.084 0.000 1.164 174 D CA 2.386 56.426 54.000 0.067 0.000 0.782 174 D CB -1.183 39.643 40.800 0.043 0.000 1.094 174 D HN 0.991 nan 8.370 nan 0.000 0.425 175 G N -1.403 107.480 108.800 0.138 0.000 2.189 175 G HA2 -0.349 3.629 3.960 0.031 0.000 0.267 175 G HA3 -0.349 3.629 3.960 0.031 0.000 0.267 175 G C 0.407 175.435 174.900 0.214 0.000 0.975 175 G CA 1.072 46.268 45.100 0.161 0.000 0.644 175 G HN 0.505 nan 8.290 nan 0.000 0.537 176 K N -0.489 120.002 120.400 0.150 0.000 2.352 176 K HA 0.757 5.096 4.320 0.031 0.000 0.240 176 K C 0.304 176.796 176.600 -0.181 0.000 1.017 176 K CA -1.431 54.885 56.287 0.048 0.000 0.851 176 K CB 0.982 33.491 32.500 0.014 0.000 1.261 176 K HN 0.122 nan 8.250 nan 0.000 0.451 177 I N 1.131 121.454 120.570 -0.413 0.000 2.529 177 I HA 0.006 4.195 4.170 0.031 0.000 0.284 177 I C 1.435 177.298 176.117 -0.424 0.000 1.082 177 I CA 0.001 60.877 61.300 -0.707 0.000 1.406 177 I CB 0.556 38.020 38.000 -0.894 0.000 1.405 177 I HN 0.429 nan 8.210 nan 0.000 0.548 178 V N 1.924 121.599 119.914 -0.398 0.000 3.572 178 V HA 0.783 4.922 4.120 0.031 0.000 0.260 178 V C 0.686 176.649 176.094 -0.219 0.000 1.324 178 V CA 0.681 62.859 62.300 -0.204 0.000 1.068 178 V CB -0.216 31.537 31.823 -0.117 0.000 0.837 178 V HN 0.961 nan 8.190 nan 0.000 0.450 179 G N 0.117 108.669 108.800 -0.414 0.000 2.336 179 G HA2 0.496 4.475 3.960 0.031 0.000 0.286 179 G HA3 0.496 4.475 3.960 0.031 0.000 0.286 179 G C -2.011 172.648 174.900 -0.402 0.000 1.269 179 G CA -0.430 44.477 45.100 -0.320 0.000 0.873 179 G HN 0.269 nan 8.290 nan 0.000 0.494 180 I N 0.543 120.939 120.570 -0.291 0.000 2.478 180 I HA 0.335 4.524 4.170 0.031 0.000 0.287 180 I C 0.053 176.020 176.117 -0.249 0.000 1.042 180 I CA -0.555 60.511 61.300 -0.389 0.000 1.067 180 I CB 2.193 39.888 38.000 -0.508 0.000 1.233 180 I HN 0.490 nan 8.210 nan 0.000 0.431 181 D N 3.961 124.244 120.400 -0.195 0.000 2.110 181 D HA 0.158 4.817 4.640 0.031 0.000 0.202 181 D C 0.574 176.775 176.300 -0.165 0.000 0.975 181 D CA 1.211 55.127 54.000 -0.140 0.000 0.839 181 D CB 0.428 41.186 40.800 -0.069 0.000 0.996 181 D HN 0.612 nan 8.370 nan 0.000 0.464 182 A N -0.332 122.419 122.820 -0.114 0.000 2.401 182 A HA 0.653 4.992 4.320 0.031 0.000 0.310 182 A C -1.247 176.306 177.584 -0.052 0.000 1.075 182 A CA -0.515 51.499 52.037 -0.038 0.000 0.746 182 A CB 1.999 21.151 19.000 0.254 0.000 1.277 182 A HN -0.038 nan 8.150 nan 0.000 0.425 183 V N 2.095 121.971 119.914 -0.063 0.000 2.540 183 V HA 0.538 4.676 4.120 0.031 0.000 0.302 183 V C -0.736 175.532 176.094 0.289 0.000 1.035 183 V CA -0.418 61.912 62.300 0.051 0.000 0.873 183 V CB 1.768 33.592 31.823 0.001 0.000 0.992 183 V HN 0.719 nan 8.190 nan 0.000 0.428 184 V N 6.224 126.293 119.914 0.258 0.000 2.540 184 V HA 0.575 4.714 4.120 0.031 0.000 0.302 184 V C -0.885 175.348 176.094 0.231 0.000 1.035 184 V CA -0.603 61.864 62.300 0.279 0.000 0.873 184 V CB 1.930 33.845 31.823 0.154 0.000 0.992 184 V HN 0.573 nan 8.190 nan 0.000 0.428 185 L N 4.685 126.056 121.223 0.248 0.000 2.504 185 L HA 0.587 4.946 4.340 0.031 0.000 0.265 185 L C -0.603 176.414 176.870 0.245 0.000 0.975 185 L CA 0.253 55.228 54.840 0.226 0.000 0.864 185 L CB 1.918 44.104 42.059 0.212 0.000 1.212 185 L HN 0.668 nan 8.230 nan 0.000 0.416 186 S N 2.560 118.419 115.700 0.265 0.000 2.449 186 S HA 0.724 5.213 4.470 0.031 0.000 0.310 186 S C -0.192 174.662 174.600 0.423 0.000 1.096 186 S CA -0.322 58.098 58.200 0.368 0.000 1.095 186 S CB 1.755 65.151 63.200 0.327 0.000 1.007 186 S HN 0.657 nan 8.310 nan 0.000 0.474 187 T N 2.420 117.212 114.554 0.395 0.000 2.952 187 T HA 0.365 4.734 4.350 0.031 0.000 0.305 187 T C -0.982 173.497 174.700 -0.369 0.000 1.064 187 T CA -0.609 61.547 62.100 0.092 0.000 1.008 187 T CB 1.419 70.343 68.868 0.092 0.000 1.078 187 T HN 0.622 nan 8.240 nan 0.000 0.459 188 Q N 2.406 121.646 119.800 -0.933 0.000 2.394 188 Q HA 0.429 4.788 4.340 0.031 0.000 0.248 188 Q C -0.529 175.284 176.000 -0.312 0.000 0.992 188 Q CA 0.040 55.141 55.803 -1.170 0.000 0.888 188 Q CB 0.363 28.577 28.738 -0.873 0.000 1.257 188 Q HN 0.905 nan 8.270 nan 0.000 0.462 189 H N -1.768 117.214 119.070 -0.146 0.000 2.942 189 H HA 0.540 5.115 4.556 0.031 0.000 0.316 189 H C -1.212 174.167 175.328 0.085 0.000 1.323 189 H CA -0.727 55.381 56.048 0.099 0.000 1.144 189 H CB 0.758 30.675 29.762 0.259 0.000 1.866 189 H HN 0.571 nan 8.280 nan 0.000 0.545 190 S N -0.475 115.419 115.700 0.323 0.000 2.632 190 S HA 0.137 4.626 4.470 0.031 0.000 0.271 190 S C 0.583 175.307 174.600 0.206 0.000 1.260 190 S CA -0.699 57.610 58.200 0.182 0.000 1.010 190 S CB 1.167 64.472 63.200 0.175 0.000 0.965 190 S HN 0.734 nan 8.310 nan 0.000 0.534 191 E N 0.677 120.936 120.200 0.099 0.000 2.515 191 E HA -0.072 4.297 4.350 0.031 0.000 0.201 191 E C 1.156 177.782 176.600 0.042 0.000 1.071 191 E CA 0.437 56.886 56.400 0.081 0.000 0.880 191 E CB -0.035 29.691 29.700 0.043 0.000 0.828 191 E HN 0.674 nan 8.360 nan 0.000 0.540 192 E N -0.039 120.177 120.200 0.027 0.000 2.230 192 E HA 0.021 4.390 4.350 0.031 0.000 0.192 192 E C 1.406 177.924 176.600 -0.137 0.000 0.987 192 E CA 0.112 56.491 56.400 -0.034 0.000 0.841 192 E CB 0.590 30.286 29.700 -0.007 0.000 0.783 192 E HN 0.262 nan 8.360 nan 0.000 0.481 193 I N 2.616 123.039 120.570 -0.246 0.000 2.607 193 I HA 0.089 4.278 4.170 0.031 0.000 0.305 193 I C -0.495 175.381 176.117 -0.403 0.000 0.995 193 I CA -0.828 60.185 61.300 -0.478 0.000 1.148 193 I CB 1.459 38.796 38.000 -1.105 0.000 1.323 193 I HN -0.115 nan 8.210 nan 0.000 0.461 194 D N 5.820 126.004 120.400 -0.360 0.000 2.348 194 D HA 0.074 4.733 4.640 0.031 0.000 0.249 194 D C 0.260 176.378 176.300 -0.302 0.000 1.110 194 D CA -0.475 53.369 54.000 -0.261 0.000 0.967 194 D CB 1.451 42.148 40.800 -0.171 0.000 1.139 194 D HN 0.481 nan 8.370 nan 0.000 0.466 195 Q N 0.203 119.881 119.800 -0.204 0.000 2.014 195 Q HA -0.174 4.185 4.340 0.031 0.000 0.207 195 Q C 1.776 177.700 176.000 -0.126 0.000 0.993 195 Q CA 1.403 57.111 55.803 -0.157 0.000 0.850 195 Q CB -0.295 28.404 28.738 -0.065 0.000 0.916 195 Q HN 0.448 nan 8.270 nan 0.000 0.417 196 K N 0.482 120.824 120.400 -0.097 0.000 2.020 196 K HA -0.101 4.238 4.320 0.031 0.000 0.212 196 K C 2.232 178.777 176.600 -0.092 0.000 1.050 196 K CA 1.490 57.732 56.287 -0.076 0.000 0.929 196 K CB -0.641 31.820 32.500 -0.064 0.000 0.714 196 K HN 0.103 nan 8.250 nan 0.000 0.443 197 S N 1.636 117.255 115.700 -0.136 0.000 2.359 197 S HA -0.193 4.295 4.470 0.031 0.000 0.223 197 S C 1.997 176.518 174.600 -0.131 0.000 1.039 197 S CA 1.571 59.683 58.200 -0.146 0.000 1.042 197 S CB -0.486 62.578 63.200 -0.228 0.000 0.915 197 S HN 0.396 nan 8.310 nan 0.000 0.439 198 L N 1.416 122.488 121.223 -0.251 0.000 1.978 198 L HA -0.312 4.047 4.340 0.031 0.000 0.218 198 L C 2.553 179.467 176.870 0.074 0.000 1.075 198 L CA 1.810 56.566 54.840 -0.141 0.000 0.767 198 L CB -0.521 41.361 42.059 -0.295 0.000 0.890 198 L HN 0.359 nan 8.230 nan 0.000 0.434 199 Q N -0.593 119.211 119.800 0.006 0.000 2.045 199 Q HA -0.318 4.041 4.340 0.031 0.000 0.206 199 Q C 2.158 178.162 176.000 0.007 0.000 0.991 199 Q CA 2.093 57.911 55.803 0.026 0.000 0.851 199 Q CB -0.276 28.464 28.738 0.003 0.000 0.911 199 Q HN 0.529 nan 8.270 nan 0.000 0.418 200 E N 0.680 120.872 120.200 -0.015 0.000 2.118 200 E HA -0.186 4.183 4.350 0.031 0.000 0.195 200 E C 1.685 178.288 176.600 0.005 0.000 0.992 200 E CA 1.490 57.873 56.400 -0.028 0.000 0.804 200 E CB -0.221 29.459 29.700 -0.033 0.000 0.741 200 E HN 0.354 nan 8.360 nan 0.000 0.458 201 A N -0.090 122.772 122.820 0.071 0.000 1.897 201 A HA -0.057 4.282 4.320 0.031 0.000 0.215 201 A C 2.492 180.136 177.584 0.100 0.000 1.181 201 A CA 1.292 53.409 52.037 0.133 0.000 0.620 201 A CB -0.634 18.565 19.000 0.332 0.000 0.821 201 A HN 0.195 nan 8.150 nan 0.000 0.443 202 V N -0.591 119.393 119.914 0.116 0.000 2.490 202 V HA -0.287 3.852 4.120 0.031 0.000 0.250 202 V C 2.554 178.655 176.094 0.013 0.000 1.061 202 V CA 2.365 64.710 62.300 0.075 0.000 1.064 202 V CB -0.577 31.312 31.823 0.109 0.000 0.670 202 V HN 0.641 nan 8.190 nan 0.000 0.461 203 M N -0.576 119.001 119.600 -0.038 0.000 2.099 203 M HA -0.097 4.402 4.480 0.031 0.000 0.262 203 M C 2.106 178.357 176.300 -0.082 0.000 1.067 203 M CA 1.708 56.937 55.300 -0.119 0.000 1.124 203 M CB -0.357 32.108 32.600 -0.225 0.000 1.353 203 M HN 0.194 nan 8.290 nan 0.000 0.410 204 E N -0.145 120.023 120.200 -0.054 0.000 2.047 204 E HA -0.180 4.189 4.350 0.031 0.000 0.191 204 E C 2.095 178.680 176.600 -0.026 0.000 0.987 204 E CA 1.299 57.676 56.400 -0.039 0.000 0.799 204 E CB -0.384 29.303 29.700 -0.023 0.000 0.752 204 E HN 0.451 nan 8.360 nan 0.000 0.449 205 E N -0.056 120.134 120.200 -0.016 0.000 2.122 205 E HA 0.078 4.447 4.350 0.031 0.000 0.190 205 E C 2.094 178.684 176.600 -0.018 0.000 0.977 205 E CA 0.515 56.902 56.400 -0.022 0.000 0.820 205 E CB 0.169 29.848 29.700 -0.035 0.000 0.770 205 E HN 0.267 nan 8.360 nan 0.000 0.462 206 I N -0.976 119.591 120.570 -0.004 0.000 3.300 206 I HA 0.074 4.263 4.170 0.031 0.000 0.279 206 I C 1.867 178.009 176.117 0.042 0.000 1.172 206 I CA 0.227 61.538 61.300 0.017 0.000 1.431 206 I CB 0.095 38.113 38.000 0.030 0.000 1.240 206 I HN -0.036 nan 8.210 nan 0.000 0.453 207 I N 1.083 121.674 120.570 0.036 0.000 2.270 207 I HA -0.128 4.061 4.170 0.031 0.000 0.239 207 I C 2.440 178.578 176.117 0.034 0.000 1.080 207 I CA 1.042 62.379 61.300 0.061 0.000 1.383 207 I CB -0.255 37.786 38.000 0.068 0.000 1.097 207 I HN 0.031 nan 8.210 nan 0.000 0.420 208 K N 0.974 121.363 120.400 -0.018 0.000 2.074 208 K HA -0.169 4.170 4.320 0.031 0.000 0.209 208 K C -0.762 175.829 176.600 -0.015 0.000 1.048 208 K CA 1.872 58.142 56.287 -0.028 0.000 0.926 208 K CB -1.044 31.421 32.500 -0.058 0.000 0.713 208 K HN 0.271 nan 8.250 nan 0.000 0.444 209 P HA -0.057 nan 4.420 nan 0.000 0.233 209 P C 0.671 177.980 177.300 0.016 0.000 1.167 209 P CA 0.880 63.978 63.100 -0.004 0.000 0.770 209 P CB 0.267 31.963 31.700 -0.006 0.000 0.837 210 I N -1.914 118.681 120.570 0.041 0.000 3.172 210 I HA 0.078 4.267 4.170 0.031 0.000 0.278 210 I C 0.573 176.741 176.117 0.086 0.000 1.174 210 I CA 0.209 61.564 61.300 0.091 0.000 1.445 210 I CB -0.286 37.794 38.000 0.132 0.000 1.175 210 I HN -0.103 nan 8.210 nan 0.000 0.447 211 L N 2.837 124.080 121.223 0.032 0.000 2.305 211 L HA 0.313 4.671 4.340 0.031 0.000 0.281 211 L C -2.085 174.692 176.870 -0.156 0.000 1.085 211 L CA -1.860 52.944 54.840 -0.060 0.000 0.813 211 L CB -0.331 41.735 42.059 0.012 0.000 1.157 211 L HN -0.121 nan 8.230 nan 0.000 0.436 212 P HA 0.030 nan 4.420 nan 0.000 0.262 212 P C 0.261 177.369 177.300 -0.321 0.000 1.199 212 P CA 0.053 62.859 63.100 -0.489 0.000 0.763 212 P CB 0.640 31.651 31.700 -1.149 0.000 0.790 213 A N 4.203 126.896 122.820 -0.211 0.000 2.024 213 A HA -0.243 4.096 4.320 0.031 0.000 0.220 213 A C 1.802 179.323 177.584 -0.106 0.000 1.164 213 A CA 1.666 53.634 52.037 -0.115 0.000 0.643 213 A CB -0.804 18.143 19.000 -0.088 0.000 0.806 213 A HN 0.571 nan 8.150 nan 0.000 0.451 214 E N -0.915 119.163 120.200 -0.203 0.000 2.077 214 E HA -0.198 4.170 4.350 0.031 0.000 0.193 214 E C 1.488 178.123 176.600 0.059 0.000 0.989 214 E CA 1.381 57.709 56.400 -0.119 0.000 0.800 214 E CB -0.242 29.328 29.700 -0.217 0.000 0.746 214 E HN 0.865 nan 8.360 nan 0.000 0.452 215 W N 0.810 122.057 121.300 -0.087 0.000 2.937 215 W HA 0.182 4.859 4.660 0.028 0.000 0.245 215 W C 0.005 176.446 176.519 -0.130 0.000 1.306 215 W CA 0.051 57.321 57.345 -0.126 0.000 1.470 215 W CB -0.603 28.741 29.460 -0.193 0.000 1.132 215 W HN 0.005 nan 8.180 nan 0.000 0.675 216 L N 1.605 122.891 121.223 0.105 0.000 2.264 216 L HA 0.394 4.753 4.340 0.031 0.000 0.289 216 L C 0.830 177.734 176.870 0.057 0.000 1.044 216 L CA -0.005 54.878 54.840 0.073 0.000 0.807 216 L CB 1.144 43.269 42.059 0.111 0.000 1.192 216 L HN -0.257 nan 8.230 nan 0.000 0.425 217 T N -1.856 112.720 114.554 0.036 0.000 2.864 217 T HA 0.217 4.586 4.350 0.031 0.000 0.289 217 T C 0.778 175.495 174.700 0.029 0.000 1.082 217 T CA -0.578 61.539 62.100 0.028 0.000 1.009 217 T CB 1.684 70.559 68.868 0.011 0.000 1.234 217 T HN 0.266 nan 8.240 nan 0.000 0.526 218 S N -0.256 115.458 115.700 0.023 0.000 2.500 218 S HA 0.025 4.514 4.470 0.031 0.000 0.239 218 S C 2.060 176.661 174.600 0.003 0.000 0.989 218 S CA 1.067 59.281 58.200 0.023 0.000 0.951 218 S CB -0.913 62.296 63.200 0.014 0.000 0.759 218 S HN 0.818 nan 8.310 nan 0.000 0.523 219 A N 0.733 123.542 122.820 -0.018 0.000 1.898 219 A HA 0.108 4.447 4.320 0.031 0.000 0.214 219 A C 1.295 178.824 177.584 -0.092 0.000 1.183 219 A CA 0.587 52.599 52.037 -0.042 0.000 0.622 219 A CB -0.853 18.124 19.000 -0.039 0.000 0.824 219 A HN 0.414 nan 8.150 nan 0.000 0.444 220 T N 2.355 116.829 114.554 -0.133 0.000 2.923 220 T HA 0.180 4.549 4.350 0.031 0.000 0.309 220 T C -0.091 174.362 174.700 -0.412 0.000 1.059 220 T CA 0.678 62.595 62.100 -0.305 0.000 1.133 220 T CB -0.030 68.597 68.868 -0.402 0.000 1.053 220 T HN 0.479 nan 8.240 nan 0.000 0.530 221 K N 2.327 122.418 120.400 -0.515 0.000 2.323 221 K HA 0.521 4.860 4.320 0.031 0.000 0.259 221 K C -1.205 174.891 176.600 -0.839 0.000 0.947 221 K CA -0.658 55.301 56.287 -0.546 0.000 0.819 221 K CB 1.412 33.684 32.500 -0.380 0.000 1.109 221 K HN 0.358 nan 8.250 nan 0.000 0.429 222 F N 2.211 121.875 119.950 -0.477 0.000 2.427 222 F HA 0.400 4.945 4.527 0.030 0.000 0.346 222 F C -0.406 175.073 175.800 -0.535 0.000 1.120 222 F CA -0.890 56.900 58.000 -0.350 0.000 1.033 222 F CB 0.855 39.763 39.000 -0.153 0.000 1.126 222 F HN 0.367 nan 8.300 nan 0.000 0.462 223 F N 4.625 124.680 119.950 0.175 0.000 2.382 223 F HA 0.513 5.058 4.527 0.031 0.000 0.361 223 F C -0.248 175.640 175.800 0.146 0.000 1.109 223 F CA -0.720 57.355 58.000 0.125 0.000 1.031 223 F CB 0.873 39.916 39.000 0.072 0.000 1.234 223 F HN 0.194 nan 8.300 nan 0.000 0.445 224 I N 3.741 124.465 120.570 0.258 0.000 2.411 224 I HA 0.251 4.440 4.170 0.031 0.000 0.284 224 I C -0.425 175.815 176.117 0.206 0.000 1.012 224 I CA -0.887 60.543 61.300 0.218 0.000 1.119 224 I CB 1.229 39.323 38.000 0.156 0.000 1.261 224 I HN 0.537 nan 8.210 nan 0.000 0.448 225 N N 5.171 124.015 118.700 0.240 0.000 2.714 225 N HA -0.163 4.596 4.740 0.031 0.000 0.253 225 N C -1.926 173.696 175.510 0.187 0.000 1.024 225 N CA 0.239 53.441 53.050 0.254 0.000 0.726 225 N CB -1.032 37.632 38.487 0.295 0.000 0.908 225 N HN 0.434 nan 8.380 nan 0.000 0.542 226 P HA -0.270 nan 4.420 nan 0.000 0.217 226 P C 1.646 179.005 177.300 0.098 0.000 1.158 226 P CA 2.336 65.521 63.100 0.142 0.000 0.887 226 P CB -0.158 31.627 31.700 0.142 0.000 0.792 227 T N -4.272 110.325 114.554 0.072 0.000 2.996 227 T HA -0.032 4.337 4.350 0.031 0.000 0.271 227 T C 1.636 176.381 174.700 0.075 0.000 1.126 227 T CA 1.549 63.680 62.100 0.052 0.000 1.103 227 T CB -1.307 67.573 68.868 0.019 0.000 0.870 227 T HN 0.345 nan 8.240 nan 0.000 0.528 228 G N 0.986 109.848 108.800 0.104 0.000 2.195 228 G HA2 -0.273 3.706 3.960 0.031 0.000 0.246 228 G HA3 -0.273 3.706 3.960 0.031 0.000 0.246 228 G C 0.152 175.136 174.900 0.140 0.000 0.984 228 G CA 0.220 45.381 45.100 0.102 0.000 0.633 228 G HN 0.967 nan 8.290 nan 0.000 0.525 229 R N -1.198 119.413 120.500 0.185 0.000 2.523 229 R HA 0.575 4.934 4.340 0.031 0.000 0.278 229 R C -1.936 174.561 176.300 0.328 0.000 1.150 229 R CA -0.902 55.360 56.100 0.270 0.000 0.987 229 R CB 0.545 30.950 30.300 0.176 0.000 1.232 229 R HN 0.371 nan 8.270 nan 0.000 0.424 230 F N 6.442 126.517 119.950 0.207 0.000 2.769 230 F HA 0.347 4.890 4.527 0.027 0.000 0.358 230 F C -0.887 174.710 175.800 -0.338 0.000 1.285 230 F CA -0.866 57.151 58.000 0.029 0.000 1.199 230 F CB 1.079 40.162 39.000 0.139 0.000 1.558 230 F HN 0.343 nan 8.300 nan 0.000 0.583 231 V N 3.668 123.543 119.914 -0.065 0.000 3.212 231 V HA 0.200 4.339 4.120 0.031 0.000 0.244 231 V C 0.989 177.058 176.094 -0.041 0.000 1.151 231 V CA 0.697 62.824 62.300 -0.289 0.000 1.119 231 V CB 0.328 32.068 31.823 -0.138 0.000 0.838 231 V HN 0.338 nan 8.190 nan 0.000 0.470 232 I N 0.879 121.523 120.570 0.124 0.000 2.315 232 I HA 0.621 4.810 4.170 0.031 0.000 0.291 232 I C 0.644 176.944 176.117 0.306 0.000 1.006 232 I CA 0.327 61.719 61.300 0.154 0.000 1.265 232 I CB 1.122 39.191 38.000 0.114 0.000 1.387 232 I HN 0.244 nan 8.210 nan 0.000 0.475 233 G N 3.050 112.008 108.800 0.263 0.000 2.846 233 G HA2 0.675 4.654 3.960 0.031 0.000 0.299 233 G HA3 0.675 4.654 3.960 0.031 0.000 0.299 233 G C -0.261 174.738 174.900 0.165 0.000 1.242 233 G CA -0.223 45.097 45.100 0.368 0.000 0.800 233 G HN 0.956 nan 8.290 nan 0.000 0.538 234 G N -0.377 108.503 108.800 0.133 0.000 2.692 234 G HA2 -0.076 3.903 3.960 0.031 0.000 0.248 234 G HA3 -0.076 3.903 3.960 0.031 0.000 0.248 234 G C -1.270 173.508 174.900 -0.203 0.000 1.340 234 G CA 0.347 45.370 45.100 -0.129 0.000 0.896 234 G HN 0.697 nan 8.290 nan 0.000 0.570 235 P HA -0.099 nan 4.420 nan 0.000 0.222 235 P C 1.971 179.233 177.300 -0.064 0.000 1.142 235 P CA 1.938 64.906 63.100 -0.221 0.000 0.788 235 P CB -0.037 31.494 31.700 -0.282 0.000 0.767 236 M N -1.094 118.498 119.600 -0.014 0.000 2.156 236 M HA -0.003 4.496 4.480 0.031 0.000 0.264 236 M C 1.851 178.160 176.300 0.014 0.000 1.067 236 M CA 2.298 57.616 55.300 0.030 0.000 1.131 236 M CB -0.613 32.020 32.600 0.056 0.000 1.368 236 M HN -0.086 nan 8.290 nan 0.000 0.416 237 G N -0.733 108.074 108.800 0.013 0.000 2.603 237 G HA2 -0.025 3.954 3.960 0.031 0.000 0.214 237 G HA3 -0.025 3.954 3.960 0.031 0.000 0.214 237 G C -0.635 174.242 174.900 -0.039 0.000 1.140 237 G CA 0.216 45.320 45.100 0.007 0.000 0.800 237 G HN 0.485 nan 8.290 nan 0.000 0.533 238 D N -1.626 118.729 120.400 -0.075 0.000 2.937 238 D HA 0.183 4.842 4.640 0.031 0.000 0.215 238 D C -0.820 175.382 176.300 -0.163 0.000 1.274 238 D CA -0.652 53.280 54.000 -0.114 0.000 0.869 238 D CB 1.097 41.814 40.800 -0.138 0.000 1.675 238 D HN -0.016 nan 8.370 nan 0.000 0.538 239 C N 3.517 122.723 119.300 -0.156 0.000 2.633 239 C HA 0.672 5.151 4.460 0.031 0.000 0.415 239 C C 1.045 175.871 174.990 -0.273 0.000 1.393 239 C CA 0.197 59.075 59.018 -0.233 0.000 1.700 239 C CB -1.448 26.147 27.740 -0.242 0.000 2.541 239 C HN 0.539 nan 8.230 nan 0.000 0.603 240 G N 6.192 114.801 108.800 -0.317 0.000 2.348 240 G HA2 0.601 4.580 3.960 0.031 0.000 0.312 240 G HA3 0.601 4.580 3.960 0.031 0.000 0.312 240 G C -1.247 173.488 174.900 -0.275 0.000 1.126 240 G CA -0.276 44.672 45.100 -0.253 0.000 0.865 240 G HN 0.641 nan 8.290 nan 0.000 0.474 241 L N 0.810 121.938 121.223 -0.158 0.000 2.424 241 L HA 0.581 4.940 4.340 0.031 0.000 0.258 241 L C 0.460 177.309 176.870 -0.035 0.000 0.995 241 L CA -0.544 54.230 54.840 -0.110 0.000 0.821 241 L CB 2.232 44.231 42.059 -0.101 0.000 1.383 241 L HN 0.514 nan 8.230 nan 0.000 0.410 242 T N 1.696 116.248 114.554 -0.003 0.000 2.919 242 T HA 0.466 4.835 4.350 0.031 0.000 0.302 242 T C 0.674 175.367 174.700 -0.012 0.000 1.031 242 T CA 0.703 62.806 62.100 0.004 0.000 1.127 242 T CB 0.548 69.427 68.868 0.018 0.000 0.952 242 T HN 1.086 nan 8.240 nan 0.000 0.540 243 G N 2.489 111.276 108.800 -0.022 0.000 2.246 243 G HA2 -0.240 3.739 3.960 0.031 0.000 0.273 243 G HA3 -0.240 3.739 3.960 0.031 0.000 0.273 243 G C 0.676 175.529 174.900 -0.078 0.000 1.055 243 G CA -0.307 44.756 45.100 -0.062 0.000 0.851 243 G HN 0.620 nan 8.290 nan 0.000 0.500 244 R N -1.032 119.433 120.500 -0.059 0.000 2.543 244 R HA 0.224 4.583 4.340 0.031 0.000 0.323 244 R C 1.053 177.310 176.300 -0.072 0.000 1.002 244 R CA -0.119 55.943 56.100 -0.062 0.000 1.106 244 R CB 0.623 30.903 30.300 -0.033 0.000 1.280 244 R HN 0.226 nan 8.270 nan 0.000 0.549 245 K N 0.637 120.989 120.400 -0.081 0.000 2.646 245 K HA 0.349 4.688 4.320 0.031 0.000 0.206 245 K C 1.284 177.825 176.600 -0.099 0.000 1.069 245 K CA -0.134 56.106 56.287 -0.079 0.000 1.067 245 K CB 0.039 32.508 32.500 -0.053 0.000 0.807 245 K HN -0.038 nan 8.250 nan 0.000 0.482 246 I N 0.636 121.101 120.570 -0.176 0.000 2.141 246 I HA -0.422 3.767 4.170 0.031 0.000 0.243 246 I C 1.313 177.354 176.117 -0.126 0.000 1.035 246 I CA 1.397 62.533 61.300 -0.275 0.000 1.302 246 I CB -0.028 37.675 38.000 -0.495 0.000 1.006 246 I HN 0.272 nan 8.210 nan 0.000 0.413 247 I N -0.003 120.515 120.570 -0.087 0.000 2.233 247 I HA -0.170 4.018 4.170 0.031 0.000 0.243 247 I C 2.659 178.827 176.117 0.086 0.000 1.093 247 I CA 1.596 62.926 61.300 0.051 0.000 1.380 247 I CB -1.326 36.686 38.000 0.020 0.000 1.067 247 I HN 0.269 nan 8.210 nan 0.000 0.413 248 V N -0.337 119.607 119.914 0.049 0.000 2.759 248 V HA -0.172 3.967 4.120 0.031 0.000 0.256 248 V C 1.930 178.147 176.094 0.205 0.000 1.080 248 V CA 1.809 64.160 62.300 0.086 0.000 1.101 248 V CB -0.579 31.274 31.823 0.051 0.000 0.698 248 V HN 0.206 nan 8.190 nan 0.000 0.477 249 D N 1.045 121.533 120.400 0.148 0.000 2.178 249 D HA -0.067 4.592 4.640 0.031 0.000 0.202 249 D C 2.139 178.530 176.300 0.151 0.000 0.974 249 D CA 2.019 56.154 54.000 0.225 0.000 0.841 249 D CB 0.105 40.941 40.800 0.059 0.000 0.953 249 D HN 0.817 nan 8.370 nan 0.000 0.478 250 T N -2.312 112.286 114.554 0.073 0.000 3.608 250 T HA 0.017 4.386 4.350 0.031 0.000 0.213 250 T C 1.231 175.836 174.700 -0.158 0.000 0.897 250 T CA 0.062 62.121 62.100 -0.069 0.000 1.533 250 T CB -0.380 68.523 68.868 0.060 0.000 1.504 250 T HN 0.000 nan 8.240 nan 0.000 0.446 251 Y N 0.902 121.420 120.300 0.363 0.000 2.675 251 Y HA 0.582 5.164 4.550 0.053 0.000 0.248 251 Y C 1.693 177.703 175.900 0.184 0.000 1.161 251 Y CA -0.640 57.628 58.100 0.279 0.000 1.203 251 Y CB 0.474 39.054 38.460 0.199 0.000 1.262 251 Y HN 0.703 nan 8.280 nan 0.000 0.544 252 G N 0.362 109.317 108.800 0.257 0.000 2.166 252 G HA2 -0.134 3.845 3.960 0.031 0.000 0.260 252 G HA3 -0.134 3.845 3.960 0.031 0.000 0.260 252 G C 1.259 176.304 174.900 0.243 0.000 0.986 252 G CA 0.588 45.811 45.100 0.204 0.000 0.683 252 G HN 1.298 nan 8.290 nan 0.000 0.527 253 G N -1.837 107.111 108.800 0.247 0.000 2.176 253 G HA2 -0.131 3.848 3.960 0.031 0.000 0.232 253 G HA3 -0.131 3.848 3.960 0.031 0.000 0.232 253 G C 1.008 176.119 174.900 0.351 0.000 0.986 253 G CA 1.381 46.612 45.100 0.218 0.000 0.643 253 G HN 1.404 nan 8.290 nan 0.000 0.522 254 M N 1.094 120.872 119.600 0.298 0.000 2.156 254 M HA 0.621 5.120 4.480 0.031 0.000 0.264 254 M C 1.710 177.766 176.300 -0.408 0.000 1.067 254 M CA 2.430 57.644 55.300 -0.143 0.000 1.131 254 M CB -0.336 32.036 32.600 -0.381 0.000 1.368 254 M HN 0.970 nan 8.290 nan 0.000 0.416 255 A N -0.530 121.990 122.820 -0.500 0.000 2.326 255 A HA 0.689 5.028 4.320 0.031 0.000 0.303 255 A C -0.037 177.336 177.584 -0.352 0.000 1.164 255 A CA -0.733 50.855 52.037 -0.748 0.000 0.929 255 A CB 0.504 18.764 19.000 -1.233 0.000 1.363 255 A HN 0.385 nan 8.150 nan 0.000 0.498 256 R N -1.417 118.790 120.500 -0.488 0.000 2.541 256 R HA 0.612 4.971 4.340 0.031 0.000 0.254 256 R C -0.742 175.475 176.300 -0.139 0.000 1.130 256 R CA -0.050 55.729 56.100 -0.536 0.000 1.152 256 R CB 0.656 30.115 30.300 -1.402 0.000 1.222 256 R HN 0.886 nan 8.270 nan 0.000 0.579 257 H N -2.129 116.967 119.070 0.042 0.000 3.046 257 H HA 0.293 4.861 4.556 0.021 0.000 0.363 257 H C 0.129 175.718 175.328 0.435 0.000 1.203 257 H CA -0.274 55.981 56.048 0.345 0.000 1.169 257 H CB 1.988 31.841 29.762 0.151 0.000 1.851 257 H HN 0.676 nan 8.280 nan 0.000 0.546 258 G N 0.804 109.972 108.800 0.614 0.000 2.719 258 G HA2 0.350 4.329 3.960 0.031 0.000 0.211 258 G HA3 0.350 4.329 3.960 0.031 0.000 0.211 258 G C 0.945 176.009 174.900 0.273 0.000 1.140 258 G CA 0.349 45.658 45.100 0.348 0.000 0.790 258 G HN 1.140 nan 8.290 nan 0.000 0.529 259 G N -1.423 107.606 108.800 0.381 0.000 2.183 259 G HA2 0.105 4.084 3.960 0.031 0.000 0.168 259 G HA3 0.105 4.084 3.960 0.031 0.000 0.168 259 G C 0.491 175.408 174.900 0.029 0.000 1.008 259 G CA 0.069 45.208 45.100 0.065 0.000 0.677 259 G HN 0.999 nan 8.290 nan 0.000 0.498 260 G N 0.277 109.152 108.800 0.126 0.000 2.322 260 G HA2 0.795 4.774 3.960 0.031 0.000 0.309 260 G HA3 0.795 4.774 3.960 0.031 0.000 0.309 260 G C 0.360 175.205 174.900 -0.091 0.000 1.121 260 G CA 0.770 45.884 45.100 0.024 0.000 0.886 260 G HN 1.333 nan 8.290 nan 0.000 0.447 261 A N 1.760 124.497 122.820 -0.138 0.000 2.313 261 A HA 0.714 5.053 4.320 0.031 0.000 0.261 261 A C 0.348 177.851 177.584 -0.135 0.000 1.090 261 A CA -0.323 51.571 52.037 -0.240 0.000 0.807 261 A CB 0.505 19.425 19.000 -0.133 0.000 1.055 261 A HN 0.551 nan 8.150 nan 0.000 0.492 262 F N 0.247 120.088 119.950 -0.182 0.000 2.399 262 F HA 0.125 4.633 4.527 -0.032 0.000 0.282 262 F C 1.635 177.347 175.800 -0.147 0.000 1.027 262 F CA 0.070 57.915 58.000 -0.258 0.000 1.333 262 F CB -1.163 37.563 39.000 -0.455 0.000 1.132 262 F HN 0.363 nan 8.300 nan 0.000 0.590 263 S N -0.014 115.789 115.700 0.172 0.000 2.560 263 S HA 0.374 4.863 4.470 0.031 0.000 0.284 263 S C 1.322 175.939 174.600 0.028 0.000 1.327 263 S CA 0.580 58.847 58.200 0.112 0.000 1.055 263 S CB 0.331 63.610 63.200 0.132 0.000 0.868 263 S HN 0.745 nan 8.310 nan 0.000 0.506 264 G N 1.862 110.666 108.800 0.007 0.000 2.195 264 G HA2 -0.225 3.754 3.960 0.031 0.000 0.246 264 G HA3 -0.225 3.754 3.960 0.031 0.000 0.246 264 G C -0.250 174.614 174.900 -0.059 0.000 0.984 264 G CA 0.040 45.131 45.100 -0.014 0.000 0.633 264 G HN 0.641 nan 8.290 nan 0.000 0.525 265 K N 1.270 121.603 120.400 -0.112 0.000 2.207 265 K HA 0.545 4.884 4.320 0.031 0.000 0.255 265 K C -0.429 176.021 176.600 -0.250 0.000 0.941 265 K CA -0.426 55.768 56.287 -0.154 0.000 0.825 265 K CB 1.853 34.263 32.500 -0.151 0.000 1.119 265 K HN 0.370 nan 8.250 nan 0.000 0.430 266 D N 1.024 121.304 120.400 -0.199 0.000 2.377 266 D HA 0.088 4.747 4.640 0.031 0.000 0.245 266 D C -1.865 174.274 176.300 -0.269 0.000 1.196 266 D CA -1.590 52.282 54.000 -0.214 0.000 0.962 266 D CB 0.461 41.191 40.800 -0.117 0.000 1.127 266 D HN 0.114 nan 8.370 nan 0.000 0.471 267 P HA -0.166 nan 4.420 nan 0.000 0.221 267 P C 1.196 178.331 177.300 -0.276 0.000 1.145 267 P CA 1.423 64.365 63.100 -0.263 0.000 0.795 267 P CB -0.163 31.450 31.700 -0.144 0.000 0.775 268 S N -1.767 113.793 115.700 -0.233 0.000 2.537 268 S HA -0.072 4.417 4.470 0.031 0.000 0.240 268 S C 0.801 175.281 174.600 -0.200 0.000 0.981 268 S CA 0.593 58.659 58.200 -0.223 0.000 0.948 268 S CB -0.872 62.270 63.200 -0.097 0.000 0.759 268 S HN 0.019 nan 8.310 nan 0.000 0.531 269 K N 2.206 122.471 120.400 -0.224 0.000 2.250 269 K HA 0.336 4.675 4.320 0.031 0.000 0.280 269 K C 1.022 177.451 176.600 -0.284 0.000 1.098 269 K CA -0.068 56.089 56.287 -0.217 0.000 0.916 269 K CB 1.285 33.672 32.500 -0.190 0.000 1.209 269 K HN 0.142 nan 8.250 nan 0.000 0.461 270 V N -0.366 119.354 119.914 -0.322 0.000 2.660 270 V HA -0.276 3.863 4.120 0.031 0.000 0.257 270 V C 1.220 177.145 176.094 -0.283 0.000 1.088 270 V CA 1.548 63.592 62.300 -0.427 0.000 1.106 270 V CB -0.350 31.047 31.823 -0.710 0.000 0.686 270 V HN 0.588 nan 8.190 nan 0.000 0.481 271 D N 0.601 120.889 120.400 -0.188 0.000 2.149 271 D HA -0.179 4.480 4.640 0.031 0.000 0.198 271 D C 2.306 178.565 176.300 -0.067 0.000 0.990 271 D CA 2.099 56.056 54.000 -0.073 0.000 0.839 271 D CB -0.063 40.713 40.800 -0.040 0.000 0.948 271 D HN 0.596 nan 8.370 nan 0.000 0.460 272 R N 0.211 120.526 120.500 -0.309 0.000 2.103 272 R HA -0.024 4.335 4.340 0.031 0.000 0.212 272 R C 2.328 177.928 176.300 -1.168 0.000 1.107 272 R CA 1.137 56.750 56.100 -0.811 0.000 1.025 272 R CB 0.097 29.924 30.300 -0.788 0.000 0.929 272 R HN 0.118 nan 8.270 nan 0.000 0.456 273 S N 0.431 115.711 115.700 -0.700 0.000 2.371 273 S HA 0.001 4.490 4.470 0.031 0.000 0.224 273 S C 2.152 176.559 174.600 -0.322 0.000 1.029 273 S CA 0.765 58.664 58.200 -0.503 0.000 0.978 273 S CB -0.167 62.825 63.200 -0.347 0.000 0.833 273 S HN 0.408 nan 8.310 nan 0.000 0.466 274 A N 1.878 124.533 122.820 -0.274 0.000 1.968 274 A HA 0.456 4.795 4.320 0.031 0.000 0.217 274 A C 2.418 179.979 177.584 -0.039 0.000 1.169 274 A CA 1.323 53.308 52.037 -0.087 0.000 0.638 274 A CB -1.229 17.759 19.000 -0.019 0.000 0.812 274 A HN 0.724 nan 8.150 nan 0.000 0.446 275 A N -0.638 122.106 122.820 -0.127 0.000 1.858 275 A HA -0.051 4.288 4.320 0.031 0.000 0.216 275 A C 2.078 179.698 177.584 0.061 0.000 1.190 275 A CA 1.562 53.604 52.037 0.009 0.000 0.617 275 A CB -0.881 18.143 19.000 0.041 0.000 0.827 275 A HN 0.496 nan 8.150 nan 0.000 0.443 276 Y N -0.116 120.002 120.300 -0.304 0.000 2.097 276 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 276 Y C 3.051 178.882 175.900 -0.115 0.000 1.152 276 Y CA 0.410 58.254 58.100 -0.427 0.000 1.136 276 Y CB -1.456 36.457 38.460 -0.910 0.000 0.975 276 Y HN 0.341 nan 8.280 nan 0.000 0.498 277 A N 0.002 122.871 122.820 0.081 0.000 2.024 277 A HA -0.117 4.221 4.320 0.031 0.000 0.220 277 A C 2.497 180.138 177.584 0.095 0.000 1.164 277 A CA 1.909 54.009 52.037 0.106 0.000 0.643 277 A CB -1.034 18.005 19.000 0.065 0.000 0.806 277 A HN 0.403 nan 8.150 nan 0.000 0.451 278 A N 0.071 122.929 122.820 0.064 0.000 1.968 278 A HA -0.040 4.299 4.320 0.031 0.000 0.217 278 A C 2.145 179.740 177.584 0.018 0.000 1.169 278 A CA 1.623 53.678 52.037 0.030 0.000 0.638 278 A CB -0.360 18.684 19.000 0.073 0.000 0.812 278 A HN 0.610 nan 8.150 nan 0.000 0.446 279 R N -1.927 118.589 120.500 0.026 0.000 2.115 279 R HA -0.124 4.235 4.340 0.031 0.000 0.226 279 R C 1.900 178.233 176.300 0.056 0.000 1.100 279 R CA 1.648 57.714 56.100 -0.057 0.000 0.980 279 R CB -0.749 29.291 30.300 -0.434 0.000 0.875 279 R HN 0.472 nan 8.270 nan 0.000 0.445 280 Y N 0.890 121.190 120.300 0.000 0.000 2.114 280 Y HA -0.207 4.361 4.550 0.031 0.000 0.284 280 Y C 2.121 177.953 175.900 -0.113 0.000 1.143 280 Y CA 1.991 60.105 58.100 0.022 0.000 1.135 280 Y CB -0.479 38.029 38.460 0.081 0.000 0.980 280 Y HN 0.021 nan 8.280 nan 0.000 0.499 281 V N 0.007 119.705 119.914 -0.360 0.000 2.453 281 V HA -0.046 4.093 4.120 0.031 0.000 0.247 281 V C 2.230 178.147 176.094 -0.295 0.000 1.048 281 V CA 1.799 63.697 62.300 -0.670 0.000 1.049 281 V CB -1.375 29.793 31.823 -1.092 0.000 0.672 281 V HN 0.425 nan 8.190 nan 0.000 0.457 282 A N 0.252 122.957 122.820 -0.191 0.000 1.877 282 A HA -0.208 4.131 4.320 0.031 0.000 0.216 282 A C 2.421 179.919 177.584 -0.143 0.000 1.186 282 A CA 2.300 54.252 52.037 -0.141 0.000 0.620 282 A CB -0.791 18.139 19.000 -0.117 0.000 0.822 282 A HN 0.601 nan 8.150 nan 0.000 0.443 283 K N -0.517 119.811 120.400 -0.120 0.000 2.002 283 K HA -0.167 4.172 4.320 0.031 0.000 0.209 283 K C 1.883 178.419 176.600 -0.108 0.000 1.048 283 K CA 1.478 57.709 56.287 -0.094 0.000 0.930 283 K CB -0.299 32.182 32.500 -0.031 0.000 0.714 283 K HN 0.465 nan 8.250 nan 0.000 0.438 284 N N 0.914 119.522 118.700 -0.153 0.000 2.272 284 N HA -0.158 4.601 4.740 0.031 0.000 0.185 284 N C 1.915 177.365 175.510 -0.099 0.000 1.014 284 N CA 1.055 54.017 53.050 -0.147 0.000 0.870 284 N CB -0.087 38.267 38.487 -0.222 0.000 0.975 284 N HN 0.247 nan 8.380 nan 0.000 0.433 285 I N 0.234 120.749 120.570 -0.091 0.000 2.163 285 I HA -0.209 3.980 4.170 0.031 0.000 0.240 285 I C 2.196 178.268 176.117 -0.076 0.000 1.081 285 I CA 0.686 61.944 61.300 -0.071 0.000 1.353 285 I CB -0.157 37.805 38.000 -0.062 0.000 1.054 285 I HN -0.116 nan 8.210 nan 0.000 0.407 286 V N 0.955 120.818 119.914 -0.085 0.000 2.343 286 V HA -0.299 3.840 4.120 0.031 0.000 0.247 286 V C 2.655 178.710 176.094 -0.064 0.000 1.051 286 V CA 1.968 64.222 62.300 -0.078 0.000 1.036 286 V CB -0.928 30.835 31.823 -0.099 0.000 0.654 286 V HN 0.498 nan 8.190 nan 0.000 0.451 287 A N 0.051 122.831 122.820 -0.066 0.000 1.902 287 A HA -0.109 4.230 4.320 0.031 0.000 0.217 287 A C 2.323 179.873 177.584 -0.055 0.000 1.181 287 A CA 1.868 53.873 52.037 -0.054 0.000 0.623 287 A CB -0.732 18.236 19.000 -0.054 0.000 0.818 287 A HN 0.603 nan 8.150 nan 0.000 0.443 288 A N -1.610 121.168 122.820 -0.070 0.000 2.216 288 A HA 0.336 4.675 4.320 0.031 0.000 0.214 288 A C 1.953 179.501 177.584 -0.061 0.000 1.160 288 A CA 1.399 53.390 52.037 -0.077 0.000 0.725 288 A CB -1.206 17.729 19.000 -0.109 0.000 0.784 288 A HN 1.970 nan 8.150 nan 0.000 0.472 289 G N -1.351 107.418 108.800 -0.052 0.000 2.153 289 G HA2 -0.291 3.688 3.960 0.031 0.000 0.252 289 G HA3 -0.291 3.688 3.960 0.031 0.000 0.252 289 G C 0.671 175.548 174.900 -0.038 0.000 0.994 289 G CA 0.574 45.650 45.100 -0.040 0.000 0.698 289 G HN 0.534 nan 8.290 nan 0.000 0.521 290 L N -0.449 120.747 121.223 -0.045 0.000 2.478 290 L HA 0.521 4.880 4.340 0.031 0.000 0.223 290 L C 1.398 178.252 176.870 -0.028 0.000 1.140 290 L CA 1.063 55.880 54.840 -0.038 0.000 0.842 290 L CB -0.140 41.892 42.059 -0.046 0.000 0.953 290 L HN 0.775 nan 8.230 nan 0.000 0.452 291 A N -1.556 121.247 122.820 -0.029 0.000 2.599 291 A HA 0.319 4.658 4.320 0.031 0.000 0.294 291 A C -0.579 176.990 177.584 -0.025 0.000 1.055 291 A CA -0.640 51.387 52.037 -0.017 0.000 0.683 291 A CB 0.686 19.680 19.000 -0.011 0.000 1.278 291 A HN -0.068 nan 8.150 nan 0.000 0.412 292 D N 0.234 120.627 120.400 -0.011 0.000 2.234 292 D HA 0.064 4.723 4.640 0.031 0.000 0.205 292 D C 0.570 176.831 176.300 -0.064 0.000 0.962 292 D CA 1.559 55.541 54.000 -0.030 0.000 0.855 292 D CB 0.152 40.942 40.800 -0.017 0.000 0.951 292 D HN 0.664 nan 8.370 nan 0.000 0.500 293 R N -0.465 120.015 120.500 -0.032 0.000 2.536 293 R HA 0.551 4.909 4.340 0.031 0.000 0.269 293 R C -1.217 175.149 176.300 0.110 0.000 1.113 293 R CA -0.944 55.097 56.100 -0.099 0.000 0.948 293 R CB 0.719 30.905 30.300 -0.190 0.000 1.237 293 R HN 0.056 nan 8.270 nan 0.000 0.441 294 C N 0.371 119.660 119.300 -0.019 0.000 2.782 294 C HA 0.634 5.113 4.460 0.031 0.000 0.328 294 C C -0.788 174.253 174.990 0.084 0.000 1.145 294 C CA -0.536 58.548 59.018 0.109 0.000 1.358 294 C CB 1.906 29.635 27.740 -0.018 0.000 1.841 294 C HN 1.063 nan 8.230 nan 0.000 0.477 295 E N 2.994 123.310 120.200 0.194 0.000 2.166 295 E HA 0.626 4.995 4.350 0.031 0.000 0.275 295 E C -0.697 175.973 176.600 0.117 0.000 0.941 295 E CA -0.558 56.000 56.400 0.263 0.000 0.784 295 E CB 1.185 31.079 29.700 0.322 0.000 1.115 295 E HN 0.671 nan 8.360 nan 0.000 0.399 296 I N 2.804 123.464 120.570 0.150 0.000 2.648 296 I HA 0.306 4.495 4.170 0.031 0.000 0.304 296 I C -0.402 175.809 176.117 0.157 0.000 1.009 296 I CA -0.414 60.941 61.300 0.091 0.000 1.114 296 I CB 1.857 39.865 38.000 0.013 0.000 1.293 296 I HN 0.605 nan 8.210 nan 0.000 0.449 297 Q N 4.562 124.373 119.800 0.018 0.000 2.263 297 Q HA 0.541 4.900 4.340 0.031 0.000 0.262 297 Q C -1.870 174.012 176.000 -0.197 0.000 0.984 297 Q CA -0.462 55.229 55.803 -0.187 0.000 0.813 297 Q CB 2.699 31.241 28.738 -0.327 0.000 1.299 297 Q HN 0.530 nan 8.270 nan 0.000 0.428 298 V N 0.280 120.069 119.914 -0.209 0.000 2.960 298 V HA 0.954 5.093 4.120 0.031 0.000 0.315 298 V C -0.457 175.498 176.094 -0.232 0.000 1.087 298 V CA -0.596 61.575 62.300 -0.215 0.000 0.982 298 V CB 1.712 33.439 31.823 -0.161 0.000 1.039 298 V HN 0.802 nan 8.190 nan 0.000 0.437 299 S N 1.050 116.554 115.700 -0.326 0.000 2.564 299 S HA 0.882 5.371 4.470 0.031 0.000 0.274 299 S C -1.549 172.850 174.600 -0.336 0.000 1.124 299 S CA -0.627 57.456 58.200 -0.195 0.000 0.869 299 S CB 1.793 64.903 63.200 -0.150 0.000 1.105 299 S HN 0.776 nan 8.310 nan 0.000 0.472 300 Y N -0.180 120.090 120.300 -0.049 0.000 2.665 300 Y HA 0.824 5.394 4.550 0.033 0.000 0.336 300 Y C 0.043 175.929 175.900 -0.023 0.000 1.085 300 Y CA -0.888 57.194 58.100 -0.030 0.000 1.096 300 Y CB 2.092 40.536 38.460 -0.026 0.000 1.301 300 Y HN 1.111 nan 8.280 nan 0.000 0.493 301 A N 1.424 124.343 122.820 0.165 0.000 2.353 301 A HA 0.544 4.883 4.320 0.031 0.000 0.299 301 A C -0.856 176.778 177.584 0.083 0.000 1.089 301 A CA -0.755 51.333 52.037 0.085 0.000 0.736 301 A CB 0.573 19.601 19.000 0.046 0.000 1.195 301 A HN 0.830 nan 8.150 nan 0.000 0.447 302 I N 2.447 123.048 120.570 0.052 0.000 2.996 302 I HA 0.168 4.357 4.170 0.031 0.000 0.311 302 I C 1.430 177.566 176.117 0.031 0.000 1.219 302 I CA 2.328 63.648 61.300 0.032 0.000 1.452 302 I CB 0.645 38.654 38.000 0.015 0.000 1.319 302 I HN 1.436 nan 8.210 nan 0.000 0.564 303 G N 4.798 113.615 108.800 0.027 0.000 2.189 303 G HA2 -0.244 3.735 3.960 0.031 0.000 0.267 303 G HA3 -0.244 3.735 3.960 0.031 0.000 0.267 303 G C 0.053 174.971 174.900 0.029 0.000 0.975 303 G CA 0.285 45.397 45.100 0.020 0.000 0.644 303 G HN 0.628 nan 8.290 nan 0.000 0.537 304 V N 0.729 120.675 119.914 0.054 0.000 2.370 304 V HA 0.676 4.815 4.120 0.031 0.000 0.283 304 V C 1.322 177.482 176.094 0.109 0.000 1.023 304 V CA 0.265 62.604 62.300 0.065 0.000 0.857 304 V CB 1.205 33.065 31.823 0.062 0.000 0.985 304 V HN 0.646 nan 8.190 nan 0.000 0.443 305 A N 3.873 126.748 122.820 0.092 0.000 1.929 305 A HA 0.023 4.362 4.320 0.031 0.000 0.216 305 A C 1.145 178.825 177.584 0.160 0.000 1.176 305 A CA 0.700 52.816 52.037 0.132 0.000 0.628 305 A CB -0.075 18.977 19.000 0.088 0.000 0.816 305 A HN 0.768 nan 8.150 nan 0.000 0.444 306 E N 0.945 121.204 120.200 0.098 0.000 2.194 306 E HA 0.386 4.754 4.350 0.031 0.000 0.284 306 E C -2.618 173.984 176.600 0.002 0.000 1.035 306 E CA -2.628 53.808 56.400 0.060 0.000 0.836 306 E CB 0.412 30.129 29.700 0.028 0.000 1.070 306 E HN 0.126 nan 8.360 nan 0.000 0.401 307 P HA -0.096 nan 4.420 nan 0.000 0.263 307 P C 0.337 177.496 177.300 -0.235 0.000 1.168 307 P CA 0.481 63.350 63.100 -0.385 0.000 0.759 307 P CB 0.604 32.041 31.700 -0.438 0.000 0.782 308 T N -1.429 112.972 114.554 -0.254 0.000 3.043 308 T HA 0.112 4.481 4.350 0.031 0.000 0.263 308 T C 0.617 175.233 174.700 -0.140 0.000 1.094 308 T CA 0.616 62.631 62.100 -0.141 0.000 1.127 308 T CB -0.107 68.704 68.868 -0.095 0.000 0.905 308 T HN 0.539 nan 8.240 nan 0.000 0.490 309 S N -0.166 115.417 115.700 -0.196 0.000 2.543 309 S HA 0.670 5.159 4.470 0.031 0.000 0.274 309 S C -1.814 172.684 174.600 -0.171 0.000 1.149 309 S CA -1.100 57.009 58.200 -0.151 0.000 0.866 309 S CB 1.302 64.427 63.200 -0.124 0.000 1.111 309 S HN 0.345 nan 8.310 nan 0.000 0.457 310 I N 3.492 123.993 120.570 -0.115 0.000 2.692 310 I HA 0.588 4.776 4.170 0.031 0.000 0.293 310 I C -0.921 175.160 176.117 -0.061 0.000 1.200 310 I CA -0.577 60.666 61.300 -0.095 0.000 1.036 310 I CB 2.325 40.284 38.000 -0.067 0.000 1.258 310 I HN 0.868 nan 8.210 nan 0.000 0.421 311 M N 7.206 126.776 119.600 -0.050 0.000 2.325 311 M HA 0.516 5.015 4.480 0.031 0.000 0.285 311 M C -2.206 174.080 176.300 -0.023 0.000 1.119 311 M CA -0.630 54.651 55.300 -0.032 0.000 0.959 311 M CB 2.283 34.868 32.600 -0.025 0.000 1.737 311 M HN 0.421 nan 8.290 nan 0.000 0.486 312 V N 2.289 122.181 119.914 -0.037 0.000 2.513 312 V HA 0.842 4.980 4.120 0.031 0.000 0.299 312 V C -1.243 174.782 176.094 -0.115 0.000 1.035 312 V CA -0.173 62.095 62.300 -0.054 0.000 0.889 312 V CB 1.725 33.523 31.823 -0.042 0.000 0.988 312 V HN 0.986 nan 8.190 nan 0.000 0.440 313 E N 3.433 123.516 120.200 -0.196 0.000 2.185 313 E HA 0.527 4.896 4.350 0.031 0.000 0.261 313 E C 0.372 176.614 176.600 -0.596 0.000 0.879 313 E CA 0.150 56.292 56.400 -0.430 0.000 0.756 313 E CB 1.814 31.165 29.700 -0.581 0.000 1.152 313 E HN 0.940 nan 8.360 nan 0.000 0.416 314 T N 1.716 116.026 114.554 -0.408 0.000 3.054 314 T HA 0.161 4.530 4.350 0.031 0.000 0.255 314 T C 0.272 175.012 174.700 0.066 0.000 1.035 314 T CA -0.217 61.799 62.100 -0.140 0.000 0.941 314 T CB -0.773 68.071 68.868 -0.041 0.000 1.026 314 T HN 0.510 nan 8.240 nan 0.000 0.533 315 F N 1.880 121.821 119.950 -0.015 0.000 3.048 315 F HA -0.125 4.420 4.527 0.030 0.000 0.269 315 F C 1.638 177.425 175.800 -0.020 0.000 0.960 315 F CA 0.532 58.520 58.000 -0.019 0.000 0.909 315 F CB -2.523 36.464 39.000 -0.021 0.000 0.837 315 F HN 0.530 nan 8.300 nan 0.000 0.768 316 G N -0.976 107.875 108.800 0.085 0.000 2.302 316 G HA2 -0.432 3.547 3.960 0.031 0.000 0.263 316 G HA3 -0.432 3.547 3.960 0.031 0.000 0.263 316 G C 1.044 175.977 174.900 0.056 0.000 0.995 316 G CA 1.121 46.254 45.100 0.056 0.000 0.622 316 G HN 1.287 nan 8.290 nan 0.000 0.538 317 T N 0.438 115.046 114.554 0.090 0.000 3.215 317 T HA 0.273 4.642 4.350 0.031 0.000 0.254 317 T C 1.072 175.793 174.700 0.034 0.000 1.149 317 T CA 1.094 63.230 62.100 0.060 0.000 1.042 317 T CB -0.247 68.664 68.868 0.072 0.000 0.966 317 T HN 0.894 nan 8.240 nan 0.000 0.534 318 E N 0.847 121.061 120.200 0.023 0.000 2.409 318 E HA 0.090 4.459 4.350 0.031 0.000 0.257 318 E C 0.069 176.669 176.600 -0.000 0.000 1.150 318 E CA -0.525 55.877 56.400 0.003 0.000 0.942 318 E CB 0.644 30.339 29.700 -0.009 0.000 0.979 318 E HN 0.086 nan 8.360 nan 0.000 0.447 319 K N 0.565 120.960 120.400 -0.007 0.000 2.438 319 K HA 0.189 4.528 4.320 0.031 0.000 0.206 319 K C 0.057 176.652 176.600 -0.009 0.000 1.081 319 K CA 0.180 56.463 56.287 -0.007 0.000 1.053 319 K CB 0.897 33.391 32.500 -0.011 0.000 0.908 319 K HN 0.517 nan 8.250 nan 0.000 0.556 320 V N -0.899 119.009 119.914 -0.010 0.000 2.760 320 V HA 0.564 4.703 4.120 0.031 0.000 0.309 320 V C -3.030 173.059 176.094 -0.008 0.000 1.077 320 V CA -2.957 59.337 62.300 -0.009 0.000 0.910 320 V CB 2.269 34.086 31.823 -0.011 0.000 1.008 320 V HN -0.193 nan 8.190 nan 0.000 0.424 321 P HA 0.076 nan 4.420 nan 0.000 0.259 321 P C 1.241 178.536 177.300 -0.008 0.000 1.163 321 P CA 0.796 63.892 63.100 -0.007 0.000 0.760 321 P CB 0.652 32.349 31.700 -0.004 0.000 0.762 322 S N 3.218 118.910 115.700 -0.014 0.000 2.393 322 S HA -0.340 4.149 4.470 0.031 0.000 0.234 322 S C 1.657 176.252 174.600 -0.009 0.000 1.064 322 S CA 1.779 59.968 58.200 -0.018 0.000 1.088 322 S CB -0.869 62.314 63.200 -0.029 0.000 0.939 322 S HN 0.714 nan 8.310 nan 0.000 0.448 323 E N 2.349 122.545 120.200 -0.006 0.000 2.072 323 E HA -0.408 3.961 4.350 0.031 0.000 0.218 323 E C 2.303 178.908 176.600 0.008 0.000 1.051 323 E CA 2.142 58.542 56.400 -0.000 0.000 0.880 323 E CB -0.585 29.115 29.700 0.000 0.000 0.783 323 E HN 0.843 nan 8.360 nan 0.000 0.473 324 Q N 0.351 120.157 119.800 0.009 0.000 2.224 324 Q HA -0.149 4.210 4.340 0.031 0.000 0.203 324 Q C 2.383 178.396 176.000 0.022 0.000 0.970 324 Q CA 1.335 57.149 55.803 0.017 0.000 0.865 324 Q CB -0.310 28.436 28.738 0.014 0.000 0.922 324 Q HN 0.406 nan 8.270 nan 0.000 0.445 325 L N 1.366 122.596 121.223 0.012 0.000 2.217 325 L HA -0.041 4.318 4.340 0.031 0.000 0.211 325 L C 1.738 178.625 176.870 0.030 0.000 1.107 325 L CA 1.943 56.790 54.840 0.012 0.000 0.783 325 L CB -0.263 41.793 42.059 -0.004 0.000 0.919 325 L HN 0.261 nan 8.230 nan 0.000 0.442 326 T N -1.678 112.891 114.554 0.025 0.000 3.031 326 T HA 0.034 4.403 4.350 0.031 0.000 0.254 326 T C 1.615 176.346 174.700 0.053 0.000 1.060 326 T CA 0.217 62.336 62.100 0.032 0.000 1.135 326 T CB -0.045 68.830 68.868 0.011 0.000 0.896 326 T HN 0.057 nan 8.240 nan 0.000 0.472 327 L N 0.741 121.993 121.223 0.048 0.000 2.313 327 L HA 0.332 4.691 4.340 0.031 0.000 0.214 327 L C 1.952 178.874 176.870 0.086 0.000 1.119 327 L CA 0.850 55.723 54.840 0.055 0.000 0.809 327 L CB -1.070 41.012 42.059 0.038 0.000 0.933 327 L HN 0.208 nan 8.230 nan 0.000 0.449 328 L N -1.914 119.369 121.223 0.100 0.000 2.131 328 L HA -0.099 4.260 4.340 0.031 0.000 0.206 328 L C 2.332 179.335 176.870 0.221 0.000 1.087 328 L CA 0.792 55.723 54.840 0.151 0.000 0.767 328 L CB -0.118 41.996 42.059 0.091 0.000 0.917 328 L HN -0.024 nan 8.230 nan 0.000 0.441 329 V N 0.432 120.477 119.914 0.218 0.000 2.219 329 V HA -0.345 3.794 4.120 0.031 0.000 0.248 329 V C 2.548 178.867 176.094 0.374 0.000 1.053 329 V CA 2.394 64.905 62.300 0.353 0.000 1.009 329 V CB -0.778 31.170 31.823 0.209 0.000 0.636 329 V HN 0.554 nan 8.190 nan 0.000 0.445 330 R N 0.537 121.166 120.500 0.214 0.000 2.285 330 R HA -0.077 4.282 4.340 0.031 0.000 0.213 330 R C 1.776 178.156 176.300 0.133 0.000 1.068 330 R CA 1.067 57.267 56.100 0.167 0.000 1.004 330 R CB -0.718 29.638 30.300 0.093 0.000 0.873 330 R HN 0.593 nan 8.270 nan 0.000 0.467 331 E N -0.240 120.041 120.200 0.134 0.000 2.051 331 E HA 0.023 4.392 4.350 0.031 0.000 0.189 331 E C 0.983 177.559 176.600 -0.040 0.000 0.979 331 E CA 0.840 57.274 56.400 0.056 0.000 0.803 331 E CB -0.031 29.725 29.700 0.094 0.000 0.761 331 E HN 0.269 nan 8.360 nan 0.000 0.451 332 F N -0.565 119.295 119.950 -0.150 0.000 2.179 332 F HA 0.105 4.651 4.527 0.031 0.000 0.292 332 F C 0.456 176.003 175.800 -0.423 0.000 1.089 332 F CA 0.672 58.427 58.000 -0.409 0.000 1.295 332 F CB 0.261 38.785 39.000 -0.793 0.000 1.041 332 F HN -0.124 nan 8.300 nan 0.000 0.487 333 F N -0.669 119.432 119.950 0.253 0.000 2.483 333 F HA 0.346 4.894 4.527 0.034 0.000 0.329 333 F C -0.198 175.687 175.800 0.141 0.000 1.064 333 F CA -1.335 56.791 58.000 0.212 0.000 0.986 333 F CB 0.451 39.597 39.000 0.244 0.000 1.218 333 F HN -0.369 nan 8.300 nan 0.000 0.484 334 D N 1.730 122.327 120.400 0.328 0.000 2.427 334 D HA 0.269 4.928 4.640 0.031 0.000 0.226 334 D C -0.134 176.292 176.300 0.210 0.000 1.076 334 D CA -0.261 53.865 54.000 0.210 0.000 0.849 334 D CB 1.214 42.106 40.800 0.153 0.000 1.052 334 D HN 0.278 nan 8.370 nan 0.000 0.515 335 L N 3.252 124.590 121.223 0.193 0.000 2.653 335 L HA 0.254 4.613 4.340 0.031 0.000 0.231 335 L C 0.914 177.939 176.870 0.257 0.000 1.153 335 L CA 0.146 55.109 54.840 0.206 0.000 0.933 335 L CB -0.830 41.329 42.059 0.167 0.000 1.175 335 L HN 0.227 nan 8.230 nan 0.000 0.473 336 R N 0.848 121.469 120.500 0.202 0.000 2.490 336 R HA 0.120 4.478 4.340 0.031 0.000 0.280 336 R C -1.100 175.307 176.300 0.178 0.000 1.077 336 R CA -1.438 54.794 56.100 0.219 0.000 1.065 336 R CB 0.074 30.476 30.300 0.169 0.000 1.003 336 R HN -0.093 nan 8.270 nan 0.000 0.470 337 P HA -0.248 nan 4.420 nan 0.000 0.218 337 P C 0.274 177.510 177.300 -0.106 0.000 1.165 337 P CA 1.863 64.973 63.100 0.018 0.000 0.922 337 P CB -0.060 31.756 31.700 0.193 0.000 0.794 338 Y N -1.174 119.134 120.300 0.012 0.000 2.496 338 Y HA 0.308 4.880 4.550 0.036 0.000 0.313 338 Y C 2.270 178.191 175.900 0.035 0.000 1.184 338 Y CA 0.517 58.628 58.100 0.017 0.000 1.275 338 Y CB -0.790 37.678 38.460 0.013 0.000 1.103 338 Y HN 0.012 nan 8.280 nan 0.000 0.513 339 G N -1.016 107.844 108.800 0.099 0.000 2.768 339 G HA2 0.020 3.999 3.960 0.031 0.000 0.201 339 G HA3 0.020 3.999 3.960 0.031 0.000 0.201 339 G C 1.259 176.202 174.900 0.071 0.000 1.089 339 G CA 0.067 45.226 45.100 0.098 0.000 0.787 339 G HN 0.318 nan 8.290 nan 0.000 0.547 340 L N 0.897 122.144 121.223 0.040 0.000 2.109 340 L HA 0.228 4.586 4.340 0.031 0.000 0.207 340 L C 2.567 179.428 176.870 -0.016 0.000 1.086 340 L CA 0.783 55.636 54.840 0.022 0.000 0.760 340 L CB -0.676 41.382 42.059 -0.001 0.000 0.910 340 L HN 0.035 nan 8.230 nan 0.000 0.437 341 I N -0.097 120.432 120.570 -0.068 0.000 2.286 341 I HA -0.206 3.983 4.170 0.031 0.000 0.248 341 I C 2.588 178.708 176.117 0.005 0.000 1.115 341 I CA 1.155 62.418 61.300 -0.063 0.000 1.392 341 I CB -0.560 37.339 38.000 -0.170 0.000 1.065 341 I HN 0.436 nan 8.210 nan 0.000 0.418 342 Q N 0.163 119.973 119.800 0.017 0.000 2.096 342 Q HA -0.133 4.226 4.340 0.031 0.000 0.197 342 Q C 2.182 178.210 176.000 0.047 0.000 0.964 342 Q CA 1.160 56.992 55.803 0.048 0.000 0.838 342 Q CB -0.383 28.391 28.738 0.060 0.000 0.906 342 Q HN 0.544 nan 8.270 nan 0.000 0.444 343 M N 0.170 119.796 119.600 0.045 0.000 2.106 343 M HA -0.190 4.309 4.480 0.031 0.000 0.259 343 M C 1.138 177.422 176.300 -0.027 0.000 1.068 343 M CA 1.638 56.962 55.300 0.038 0.000 1.100 343 M CB 0.102 32.740 32.600 0.063 0.000 1.351 343 M HN 0.135 nan 8.290 nan 0.000 0.404 344 L N -0.807 120.404 121.223 -0.020 0.000 2.693 344 L HA 0.174 4.533 4.340 0.031 0.000 0.235 344 L C 0.198 177.108 176.870 0.065 0.000 1.127 344 L CA -0.336 54.502 54.840 -0.003 0.000 0.914 344 L CB 0.114 42.203 42.059 0.049 0.000 1.193 344 L HN 0.269 nan 8.230 nan 0.000 0.502 345 D N 1.195 121.636 120.400 0.069 0.000 2.737 345 D HA -0.200 4.459 4.640 0.031 0.000 0.238 345 D C 0.672 177.081 176.300 0.181 0.000 1.157 345 D CA 0.524 54.588 54.000 0.107 0.000 0.694 345 D CB -0.820 40.004 40.800 0.040 0.000 1.021 345 D HN 0.271 nan 8.370 nan 0.000 0.420 346 L N 0.002 121.334 121.223 0.183 0.000 2.610 346 L HA -0.014 4.345 4.340 0.031 0.000 0.232 346 L C 1.222 178.261 176.870 0.281 0.000 1.149 346 L CA 0.032 55.028 54.840 0.260 0.000 0.872 346 L CB -0.109 42.082 42.059 0.219 0.000 0.992 346 L HN 0.191 nan 8.230 nan 0.000 0.447 347 L N 0.925 122.284 121.223 0.225 0.000 2.480 347 L HA 0.268 4.627 4.340 0.031 0.000 0.243 347 L C -0.615 176.164 176.870 -0.152 0.000 1.315 347 L CA 0.577 55.456 54.840 0.065 0.000 1.231 347 L CB -1.954 40.081 42.059 -0.040 0.000 1.444 347 L HN 0.199 nan 8.230 nan 0.000 0.409 348 H N 0.340 119.456 119.070 0.076 0.000 3.037 348 H HA 0.402 4.975 4.556 0.028 0.000 0.355 348 H C -2.418 172.905 175.328 -0.008 0.000 1.263 348 H CA -1.133 54.927 56.048 0.020 0.000 1.129 348 H CB 2.075 31.826 29.762 -0.018 0.000 1.861 348 H HN 0.021 nan 8.280 nan 0.000 0.546 349 P HA 0.160 nan 4.420 nan 0.000 0.241 349 P C 0.113 177.389 177.300 -0.040 0.000 1.780 349 P CA 0.084 63.219 63.100 0.059 0.000 1.111 349 P CB -0.288 31.456 31.700 0.074 0.000 1.852 350 I N -1.917 118.480 120.570 -0.289 0.000 3.966 350 I HA 0.240 4.429 4.170 0.031 0.000 0.324 350 I C -0.150 175.713 176.117 -0.423 0.000 1.517 350 I CA -0.515 60.587 61.300 -0.330 0.000 1.117 350 I CB 0.017 37.801 38.000 -0.359 0.000 1.190 350 I HN -0.123 nan 8.210 nan 0.000 0.466 351 Y N 1.615 121.958 120.300 0.071 0.000 2.389 351 Y HA 0.168 4.718 4.550 -0.001 0.000 0.292 351 Y C 2.530 178.460 175.900 0.051 0.000 1.117 351 Y CA 0.902 59.037 58.100 0.058 0.000 1.195 351 Y CB -0.356 38.154 38.460 0.083 0.000 1.076 351 Y HN 0.113 nan 8.280 nan 0.000 0.548 352 K N 1.436 121.944 120.400 0.181 0.000 2.032 352 K HA -0.334 4.005 4.320 0.031 0.000 0.218 352 K C 2.025 178.689 176.600 0.107 0.000 1.054 352 K CA 2.342 58.707 56.287 0.130 0.000 0.941 352 K CB -0.372 32.192 32.500 0.106 0.000 0.720 352 K HN 0.372 nan 8.250 nan 0.000 0.449 353 E N -0.809 119.459 120.200 0.112 0.000 2.284 353 E HA -0.216 4.153 4.350 0.031 0.000 0.200 353 E C 1.224 177.924 176.600 0.166 0.000 1.008 353 E CA 1.552 58.045 56.400 0.154 0.000 0.829 353 E CB -0.084 29.745 29.700 0.215 0.000 0.744 353 E HN 0.425 nan 8.360 nan 0.000 0.491 354 T N -1.205 113.386 114.554 0.063 0.000 3.081 354 T HA 0.238 4.607 4.350 0.031 0.000 0.250 354 T C 1.205 175.717 174.700 -0.313 0.000 1.100 354 T CA 0.618 62.647 62.100 -0.119 0.000 1.038 354 T CB 0.049 68.791 68.868 -0.210 0.000 0.962 354 T HN 0.285 nan 8.240 nan 0.000 0.516 355 A N 0.476 123.252 122.820 -0.073 0.000 2.235 355 A HA 0.675 5.014 4.320 0.031 0.000 0.208 355 A C 0.971 178.510 177.584 -0.076 0.000 1.172 355 A CA 0.487 52.510 52.037 -0.023 0.000 0.786 355 A CB -0.179 18.856 19.000 0.059 0.000 0.804 355 A HN 0.534 nan 8.150 nan 0.000 0.479 356 A N -1.994 120.742 122.820 -0.140 0.000 2.459 356 A HA 0.576 4.915 4.320 0.031 0.000 0.296 356 A C -0.308 177.083 177.584 -0.322 0.000 1.039 356 A CA -0.602 51.214 52.037 -0.369 0.000 0.698 356 A CB 0.331 19.025 19.000 -0.510 0.000 1.261 356 A HN 1.024 nan 8.150 nan 0.000 0.405 357 Y N -0.250 119.975 120.300 -0.126 0.000 3.994 357 Y HA 0.009 4.608 4.550 0.081 0.000 0.236 357 Y C 1.028 176.414 175.900 -0.857 0.000 1.272 357 Y CA 1.362 59.200 58.100 -0.437 0.000 1.940 357 Y CB -1.655 36.666 38.460 -0.233 0.000 1.599 357 Y HN 2.660 nan 8.280 nan 0.000 0.686 358 G N -0.668 107.863 108.800 -0.447 0.000 2.777 358 G HA2 -0.201 3.778 3.960 0.031 0.000 0.686 358 G HA3 -0.201 3.778 3.960 0.031 0.000 0.686 358 G C 0.110 174.992 174.900 -0.030 0.000 1.177 358 G CA -0.247 44.776 45.100 -0.129 0.000 0.775 358 G HN 0.629 nan 8.290 nan 0.000 0.613 359 H N 0.319 119.333 119.070 -0.093 0.000 2.553 359 H HA 0.235 4.831 4.556 0.066 0.000 0.265 359 H C 0.364 175.682 175.328 -0.016 0.000 0.964 359 H CA 0.907 56.871 56.048 -0.140 0.000 1.156 359 H CB 0.411 29.913 29.762 -0.433 0.000 1.411 359 H HN 0.341 nan 8.280 nan 0.000 0.558 360 F N -0.690 119.519 119.950 0.432 0.000 2.577 360 F HA 0.502 5.081 4.527 0.087 0.000 0.318 360 F C 1.231 177.143 175.800 0.187 0.000 1.065 360 F CA -0.583 57.623 58.000 0.344 0.000 0.929 360 F CB 1.927 41.092 39.000 0.275 0.000 1.237 360 F HN 0.076 nan 8.300 nan 0.000 0.468 361 G N 0.960 109.944 108.800 0.306 0.000 2.253 361 G HA2 -0.180 3.799 3.960 0.031 0.000 0.209 361 G HA3 -0.180 3.799 3.960 0.031 0.000 0.209 361 G C -0.011 174.845 174.900 -0.073 0.000 0.997 361 G CA -0.779 44.392 45.100 0.119 0.000 0.640 361 G HN 0.497 nan 8.290 nan 0.000 0.496 362 R N 1.539 121.883 120.500 -0.261 0.000 2.287 362 R HA 0.338 4.697 4.340 0.031 0.000 0.327 362 R C 0.774 176.672 176.300 -0.671 0.000 1.109 362 R CA -0.349 55.370 56.100 -0.635 0.000 1.013 362 R CB 0.602 30.089 30.300 -1.355 0.000 1.126 362 R HN 0.479 nan 8.270 nan 0.000 0.503 363 E N 1.940 121.933 120.200 -0.345 0.000 2.393 363 E HA -0.208 4.161 4.350 0.031 0.000 0.201 363 E C 1.224 177.685 176.600 -0.232 0.000 1.025 363 E CA 1.113 57.379 56.400 -0.223 0.000 0.856 363 E CB -0.017 29.621 29.700 -0.104 0.000 0.771 363 E HN 0.676 nan 8.360 nan 0.000 0.526 364 H N -0.961 117.910 119.070 -0.331 0.000 2.539 364 H HA 0.093 4.667 4.556 0.030 0.000 0.267 364 H C 0.231 175.418 175.328 -0.235 0.000 0.982 364 H CA -0.293 55.600 56.048 -0.258 0.000 1.146 364 H CB -0.173 29.444 29.762 -0.241 0.000 1.382 364 H HN -0.099 nan 8.280 nan 0.000 0.577 365 F N 2.525 122.024 119.950 -0.753 0.000 2.429 365 F HA 0.230 4.768 4.527 0.018 0.000 0.348 365 F C -1.234 174.105 175.800 -0.769 0.000 1.109 365 F CA -3.109 54.283 58.000 -1.012 0.000 1.232 365 F CB 1.009 39.008 39.000 -1.668 0.000 1.157 365 F HN -0.013 nan 8.300 nan 0.000 0.564 366 P HA -0.171 nan 4.420 nan 0.000 0.219 366 P C 0.994 178.295 177.300 0.001 0.000 1.146 366 P CA 1.757 64.783 63.100 -0.123 0.000 0.808 366 P CB -0.141 31.564 31.700 0.008 0.000 0.779 367 W N -1.278 120.037 121.300 0.024 0.000 3.139 367 W HA 0.267 4.925 4.660 -0.004 0.000 0.260 367 W C 1.235 177.899 176.519 0.242 0.000 1.312 367 W CA 0.079 57.484 57.345 0.101 0.000 1.606 367 W CB -0.868 28.624 29.460 0.053 0.000 1.118 367 W HN -0.191 nan 8.180 nan 0.000 0.675 368 E N 1.081 121.266 120.200 -0.025 0.000 2.400 368 E HA 0.019 4.388 4.350 0.031 0.000 0.195 368 E C 0.605 177.244 176.600 0.065 0.000 1.012 368 E CA 0.555 56.965 56.400 0.015 0.000 0.875 368 E CB -0.083 29.527 29.700 -0.150 0.000 0.859 368 E HN 0.016 nan 8.360 nan 0.000 0.498 369 K N 1.421 121.889 120.400 0.113 0.000 2.295 369 K HA 0.120 4.459 4.320 0.031 0.000 0.270 369 K C 0.131 176.830 176.600 0.165 0.000 1.011 369 K CA 0.041 56.404 56.287 0.127 0.000 0.953 369 K CB 0.598 33.181 32.500 0.139 0.000 0.956 369 K HN -0.043 nan 8.250 nan 0.000 0.477 370 T N -0.386 114.216 114.554 0.079 0.000 3.250 370 T HA 0.253 4.622 4.350 0.031 0.000 0.391 370 T C -0.085 174.634 174.700 0.032 0.000 1.502 370 T CA -0.830 61.283 62.100 0.022 0.000 1.320 370 T CB 0.244 69.103 68.868 -0.015 0.000 1.102 370 T HN 0.358 nan 8.240 nan 0.000 0.610 371 D N 1.511 121.956 120.400 0.074 0.000 2.379 371 D HA 0.018 4.677 4.640 0.031 0.000 0.218 371 D C 1.579 177.908 176.300 0.049 0.000 1.006 371 D CA 0.168 54.213 54.000 0.076 0.000 0.893 371 D CB 0.064 40.940 40.800 0.126 0.000 1.019 371 D HN 0.420 nan 8.370 nan 0.000 0.503 372 K N 1.007 121.427 120.400 0.034 0.000 2.486 372 K HA 0.249 4.588 4.320 0.031 0.000 0.194 372 K C 1.882 178.394 176.600 -0.147 0.000 1.033 372 K CA 0.588 56.858 56.287 -0.029 0.000 1.004 372 K CB 0.132 32.614 32.500 -0.029 0.000 0.798 372 K HN 0.150 nan 8.250 nan 0.000 0.495 373 A N 2.158 124.915 122.820 -0.105 0.000 1.834 373 A HA -0.279 4.060 4.320 0.031 0.000 0.216 373 A C 2.230 179.740 177.584 -0.124 0.000 1.203 373 A CA 1.638 53.603 52.037 -0.119 0.000 0.621 373 A CB -0.656 18.299 19.000 -0.076 0.000 0.841 373 A HN 0.206 nan 8.150 nan 0.000 0.446 374 Q N -0.735 119.021 119.800 -0.073 0.000 2.152 374 Q HA -0.114 4.245 4.340 0.031 0.000 0.206 374 Q C 1.965 177.926 176.000 -0.065 0.000 0.985 374 Q CA 1.660 57.431 55.803 -0.054 0.000 0.863 374 Q CB -0.383 28.343 28.738 -0.021 0.000 0.904 374 Q HN 0.673 nan 8.270 nan 0.000 0.422 375 L N -0.810 120.371 121.223 -0.070 0.000 2.240 375 L HA -0.066 4.293 4.340 0.031 0.000 0.211 375 L C 1.713 178.412 176.870 -0.284 0.000 1.106 375 L CA 0.486 55.310 54.840 -0.027 0.000 0.793 375 L CB -0.012 42.142 42.059 0.159 0.000 0.927 375 L HN 0.263 nan 8.230 nan 0.000 0.446 376 L N -1.045 119.857 121.223 -0.535 0.000 2.395 376 L HA -0.107 4.252 4.340 0.031 0.000 0.218 376 L C 2.570 179.241 176.870 -0.332 0.000 1.130 376 L CA 0.614 55.007 54.840 -0.746 0.000 0.826 376 L CB -0.209 41.508 42.059 -0.570 0.000 0.941 376 L HN 0.230 nan 8.230 nan 0.000 0.451 377 R N -0.205 120.177 120.500 -0.196 0.000 2.066 377 R HA -0.101 4.258 4.340 0.031 0.000 0.224 377 R C 1.714 177.978 176.300 -0.060 0.000 1.122 377 R CA 1.059 57.097 56.100 -0.103 0.000 0.974 377 R CB 0.039 30.296 30.300 -0.072 0.000 0.871 377 R HN 0.246 nan 8.270 nan 0.000 0.435 378 D N 0.788 121.166 120.400 -0.037 0.000 2.158 378 D HA -0.173 4.486 4.640 0.031 0.000 0.197 378 D C 1.366 177.682 176.300 0.027 0.000 0.995 378 D CA 1.470 55.476 54.000 0.009 0.000 0.846 378 D CB -0.161 40.667 40.800 0.046 0.000 0.941 378 D HN 0.261 nan 8.370 nan 0.000 0.456 379 A N -0.464 122.374 122.820 0.031 0.000 2.239 379 A HA 0.387 4.726 4.320 0.031 0.000 0.209 379 A C 0.750 178.348 177.584 0.023 0.000 1.171 379 A CA 0.906 52.983 52.037 0.068 0.000 0.768 379 A CB -0.034 19.052 19.000 0.143 0.000 0.790 379 A HN 0.182 nan 8.150 nan 0.000 0.478 380 A N -1.628 121.190 122.820 -0.004 0.000 2.500 380 A HA 0.534 4.873 4.320 0.031 0.000 0.288 380 A C 0.571 178.148 177.584 -0.011 0.000 1.045 380 A CA 0.121 52.154 52.037 -0.007 0.000 0.830 380 A CB -0.272 18.718 19.000 -0.017 0.000 1.337 380 A HN 1.810 nan 8.150 nan 0.000 0.400 381 G N 1.988 110.786 108.800 -0.004 0.000 2.196 381 G HA2 -0.056 3.923 3.960 0.031 0.000 0.261 381 G HA3 -0.056 3.923 3.960 0.031 0.000 0.261 381 G C 0.719 175.615 174.900 -0.008 0.000 0.832 381 G CA 0.893 45.990 45.100 -0.005 0.000 1.246 381 G HN 2.157 nan 8.290 nan 0.000 0.383 382 L N 2.175 123.395 121.223 -0.005 0.000 1.924 382 L HA 0.030 4.389 4.340 0.031 0.000 0.222 382 L C 1.964 178.830 176.870 -0.007 0.000 1.081 382 L CA 2.467 57.303 54.840 -0.007 0.000 0.780 382 L CB -0.466 41.593 42.059 0.001 0.000 0.891 382 L HN 0.673 nan 8.230 nan 0.000 0.434 383 K N 0.000 120.398 120.400 -0.004 0.000 2.780 383 K HA 0.000 4.339 4.320 0.031 0.000 0.191 383 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 383 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543