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 3ipc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVIAVGAP LTGPNAAFGA QIQKGAEQAA KDINAAGGIN GEQIKIVLGD DATA SEQUENCE DVSDPKQGIS VANKFVADGV KFVVGHANSG VSIPASEVYA ENGILEITPA DATA SEQUENCE ATNPVFTERG LWNTFRTCGR DDQQGGIAGK YLADHFKDAK VAIIHDKTPY DATA SEQUENCE GQGLADETKK AANAAGVTEV MYEGVNVGDK DFSALISKMK EAGVSIIYWG DATA SEQUENCE GLHTEAGLII RQAADQGLKA KLVSGDGIVS NELASIAGDA VEGTLNTFGP DATA SEQUENCE DPTLRPENKE LVEKFKAAGF NPEAYTLYSY AAMQAIAGAA KAAGSVEPEK DATA SEQUENCE VAEALKKGSF PTALGEISFD EKGDPKLPGY VMYEWKKGPD GKFTYIQQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 D N 2.396 122.795 120.400 -0.001 0.000 2.423 2 D HA 0.316 4.971 4.640 0.024 0.000 0.238 2 D C -0.372 175.931 176.300 0.005 0.000 1.142 2 D CA 0.113 54.110 54.000 -0.005 0.000 0.884 2 D CB 1.277 42.071 40.800 -0.009 0.000 1.199 2 D HN 0.447 nan 8.370 nan 0.000 0.438 3 V N 2.724 122.641 119.914 0.004 0.000 2.408 3 V HA 0.084 4.219 4.120 0.024 0.000 0.267 3 V C 0.347 176.457 176.094 0.026 0.000 1.047 3 V CA -0.630 61.691 62.300 0.035 0.000 0.937 3 V CB 1.185 33.021 31.823 0.021 0.000 0.999 3 V HN 0.215 nan 8.190 nan 0.000 0.472 4 V N 7.557 127.494 119.914 0.039 0.000 2.389 4 V HA 0.375 4.509 4.120 0.024 0.000 0.264 4 V C 0.113 176.207 176.094 -0.001 0.000 1.049 4 V CA -0.004 62.294 62.300 -0.002 0.000 0.932 4 V CB 0.649 32.462 31.823 -0.017 0.000 1.011 4 V HN 0.635 nan 8.190 nan 0.000 0.475 5 I N 4.381 124.920 120.570 -0.052 0.000 2.406 5 I HA 0.691 4.875 4.170 0.024 0.000 0.290 5 I C 0.346 176.332 176.117 -0.218 0.000 0.999 5 I CA -0.519 60.730 61.300 -0.086 0.000 1.124 5 I CB 1.879 39.831 38.000 -0.080 0.000 1.289 5 I HN 0.621 nan 8.210 nan 0.000 0.441 6 A N 6.194 128.781 122.820 -0.388 0.000 2.303 6 A HA 0.761 5.096 4.320 0.024 0.000 0.317 6 A C -0.553 176.767 177.584 -0.439 0.000 1.149 6 A CA -0.478 51.164 52.037 -0.658 0.000 0.822 6 A CB 1.254 19.259 19.000 -1.659 0.000 1.131 6 A HN 0.460 nan 8.150 nan 0.000 0.493 7 V N 1.788 121.530 119.914 -0.287 0.000 2.334 7 V HA 0.571 4.706 4.120 0.024 0.000 0.281 7 V C 0.741 176.838 176.094 0.006 0.000 1.016 7 V CA -0.094 62.128 62.300 -0.129 0.000 0.832 7 V CB 1.257 33.046 31.823 -0.056 0.000 0.999 7 V HN 1.090 nan 8.190 nan 0.000 0.439 8 G N 3.526 112.274 108.800 -0.087 0.000 2.384 8 G HA2 0.775 4.749 3.960 0.024 0.000 0.316 8 G HA3 0.775 4.749 3.960 0.024 0.000 0.316 8 G C -0.387 174.364 174.900 -0.249 0.000 1.160 8 G CA 0.171 45.153 45.100 -0.196 0.000 0.936 8 G HN 1.174 nan 8.290 nan 0.000 0.455 9 A N 3.970 126.805 122.820 0.025 0.000 2.601 9 A HA 0.876 5.210 4.320 0.024 0.000 0.291 9 A C -3.064 174.591 177.584 0.118 0.000 1.075 9 A CA -1.193 50.889 52.037 0.074 0.000 0.671 9 A CB 1.866 20.894 19.000 0.047 0.000 1.277 9 A HN 0.404 nan 8.150 nan 0.000 0.417 10 P HA 0.289 nan 4.420 nan 0.000 0.247 10 P C 0.374 177.740 177.300 0.109 0.000 1.756 10 P CA 0.031 63.197 63.100 0.110 0.000 1.117 10 P CB -0.016 31.751 31.700 0.112 0.000 1.869 11 L N 1.259 122.537 121.223 0.092 0.000 2.240 11 L HA 0.016 4.370 4.340 0.024 0.000 0.211 11 L C 1.559 178.476 176.870 0.078 0.000 1.106 11 L CA 1.141 56.029 54.840 0.080 0.000 0.793 11 L CB -0.562 41.537 42.059 0.068 0.000 0.927 11 L HN 0.346 nan 8.230 nan 0.000 0.446 12 T N -3.241 111.359 114.554 0.077 0.000 2.858 12 T HA 0.747 5.112 4.350 0.024 0.000 0.285 12 T C 0.170 174.918 174.700 0.080 0.000 1.052 12 T CA -0.172 61.971 62.100 0.072 0.000 1.009 12 T CB 2.227 71.129 68.868 0.056 0.000 1.241 12 T HN 0.293 nan 8.240 nan 0.000 0.542 13 G N 0.876 109.721 108.800 0.074 0.000 2.698 13 G HA2 -0.045 3.930 3.960 0.024 0.000 0.225 13 G HA3 -0.045 3.930 3.960 0.024 0.000 0.225 13 G C -2.215 172.748 174.900 0.104 0.000 1.345 13 G CA -0.268 44.877 45.100 0.076 0.000 0.871 13 G HN 0.742 nan 8.290 nan 0.000 0.540 14 P HA 0.021 nan 4.420 nan 0.000 0.219 14 P C 1.061 178.515 177.300 0.257 0.000 1.146 14 P CA 1.377 64.552 63.100 0.125 0.000 0.808 14 P CB 0.022 31.761 31.700 0.065 0.000 0.779 15 N N -1.149 117.704 118.700 0.255 0.000 2.273 15 N HA 0.188 4.943 4.740 0.024 0.000 0.231 15 N C 1.179 176.876 175.510 0.312 0.000 1.134 15 N CA 0.120 53.401 53.050 0.385 0.000 0.856 15 N CB 0.154 38.808 38.487 0.279 0.000 1.068 15 N HN 0.011 nan 8.380 nan 0.000 0.510 16 A N 1.078 124.028 122.820 0.216 0.000 1.986 16 A HA -0.154 4.180 4.320 0.024 0.000 0.220 16 A C 2.334 179.996 177.584 0.130 0.000 1.171 16 A CA 1.967 54.095 52.037 0.153 0.000 0.640 16 A CB -0.384 18.687 19.000 0.118 0.000 0.811 16 A HN 0.333 nan 8.150 nan 0.000 0.451 17 A N -1.313 121.559 122.820 0.087 0.000 1.933 17 A HA 0.019 4.354 4.320 0.024 0.000 0.218 17 A C 1.910 179.437 177.584 -0.095 0.000 1.175 17 A CA 1.485 53.487 52.037 -0.057 0.000 0.628 17 A CB -0.680 18.166 19.000 -0.256 0.000 0.814 17 A HN 0.488 nan 8.150 nan 0.000 0.444 18 F N 0.185 120.172 119.950 0.062 0.000 2.259 18 F HA 0.060 4.601 4.527 0.024 0.000 0.298 18 F C 2.610 178.457 175.800 0.078 0.000 1.088 18 F CA 0.853 58.902 58.000 0.080 0.000 1.358 18 F CB -0.752 38.281 39.000 0.055 0.000 1.040 18 F HN 0.279 nan 8.300 nan 0.000 0.505 19 G N -0.184 108.754 108.800 0.230 0.000 2.440 19 G HA2 -0.230 3.745 3.960 0.024 0.000 0.218 19 G HA3 -0.230 3.745 3.960 0.024 0.000 0.218 19 G C 1.901 176.862 174.900 0.100 0.000 1.154 19 G CA 0.894 46.079 45.100 0.143 0.000 0.767 19 G HN 0.436 nan 8.290 nan 0.000 0.552 20 A N 0.330 123.211 122.820 0.102 0.000 1.898 20 A HA -0.041 4.293 4.320 0.024 0.000 0.216 20 A C 2.322 179.926 177.584 0.034 0.000 1.181 20 A CA 1.858 53.923 52.037 0.047 0.000 0.620 20 A CB -0.447 18.645 19.000 0.153 0.000 0.819 20 A HN 0.446 nan 8.150 nan 0.000 0.442 21 Q N -0.420 119.515 119.800 0.224 0.000 2.045 21 Q HA -0.201 4.153 4.340 0.024 0.000 0.206 21 Q C 2.058 178.154 176.000 0.160 0.000 0.991 21 Q CA 1.942 57.909 55.803 0.273 0.000 0.851 21 Q CB -0.404 28.488 28.738 0.257 0.000 0.911 21 Q HN 0.748 nan 8.270 nan 0.000 0.418 22 I N 0.233 120.891 120.570 0.148 0.000 2.202 22 I HA -0.294 3.890 4.170 0.024 0.000 0.242 22 I C 2.724 178.875 176.117 0.057 0.000 1.091 22 I CA 1.181 62.549 61.300 0.115 0.000 1.368 22 I CB -0.315 37.738 38.000 0.088 0.000 1.058 22 I HN 0.309 nan 8.210 nan 0.000 0.410 23 Q N 1.179 120.988 119.800 0.016 0.000 2.050 23 Q HA -0.230 4.125 4.340 0.024 0.000 0.202 23 Q C 2.194 178.170 176.000 -0.039 0.000 0.980 23 Q CA 1.513 57.305 55.803 -0.018 0.000 0.840 23 Q CB 0.125 28.844 28.738 -0.033 0.000 0.898 23 Q HN 0.291 nan 8.270 nan 0.000 0.424 24 K N -0.294 120.022 120.400 -0.140 0.000 2.057 24 K HA -0.087 4.247 4.320 0.024 0.000 0.207 24 K C 2.050 178.760 176.600 0.184 0.000 1.049 24 K CA 1.225 57.428 56.287 -0.140 0.000 0.931 24 K CB -0.645 31.423 32.500 -0.719 0.000 0.714 24 K HN 0.405 nan 8.250 nan 0.000 0.440 25 G N 1.236 110.140 108.800 0.173 0.000 2.421 25 G HA2 -0.229 3.746 3.960 0.024 0.000 0.216 25 G HA3 -0.229 3.746 3.960 0.024 0.000 0.216 25 G C 1.719 176.799 174.900 0.299 0.000 1.171 25 G CA 1.162 46.474 45.100 0.355 0.000 0.775 25 G HN 0.375 nan 8.290 nan 0.000 0.543 26 A N 0.682 123.580 122.820 0.129 0.000 1.898 26 A HA 0.040 4.375 4.320 0.024 0.000 0.216 26 A C 2.157 179.733 177.584 -0.014 0.000 1.181 26 A CA 1.857 53.906 52.037 0.019 0.000 0.620 26 A CB -0.348 18.646 19.000 -0.011 0.000 0.819 26 A HN 0.445 nan 8.150 nan 0.000 0.442 27 E N -1.042 119.170 120.200 0.020 0.000 2.072 27 E HA -0.240 4.124 4.350 0.024 0.000 0.191 27 E C 2.250 178.850 176.600 -0.000 0.000 0.985 27 E CA 1.378 57.775 56.400 -0.006 0.000 0.801 27 E CB -0.095 29.601 29.700 -0.006 0.000 0.750 27 E HN 0.656 nan 8.360 nan 0.000 0.452 28 Q N 0.703 120.552 119.800 0.081 0.000 2.119 28 Q HA -0.086 4.268 4.340 0.024 0.000 0.201 28 Q C 1.894 177.904 176.000 0.017 0.000 0.972 28 Q CA 1.674 57.512 55.803 0.058 0.000 0.847 28 Q CB -0.260 28.501 28.738 0.038 0.000 0.903 28 Q HN 0.238 nan 8.270 nan 0.000 0.433 29 A N 0.283 123.003 122.820 -0.166 0.000 1.902 29 A HA -0.069 4.266 4.320 0.024 0.000 0.217 29 A C 2.288 179.685 177.584 -0.311 0.000 1.181 29 A CA 1.887 53.535 52.037 -0.649 0.000 0.623 29 A CB -1.190 17.230 19.000 -0.967 0.000 0.818 29 A HN 0.509 nan 8.150 nan 0.000 0.443 30 A N -0.293 122.408 122.820 -0.198 0.000 1.902 30 A HA -0.176 4.159 4.320 0.024 0.000 0.217 30 A C 2.134 179.653 177.584 -0.107 0.000 1.181 30 A CA 2.031 53.980 52.037 -0.146 0.000 0.623 30 A CB -0.467 18.464 19.000 -0.114 0.000 0.818 30 A HN 0.563 nan 8.150 nan 0.000 0.443 31 K N -0.502 119.848 120.400 -0.083 0.000 2.026 31 K HA -0.212 4.123 4.320 0.024 0.000 0.208 31 K C 1.337 177.903 176.600 -0.056 0.000 1.048 31 K CA 1.818 58.069 56.287 -0.060 0.000 0.929 31 K CB -0.200 32.270 32.500 -0.051 0.000 0.713 31 K HN 0.394 nan 8.250 nan 0.000 0.439 32 D N 0.607 120.974 120.400 -0.054 0.000 2.117 32 D HA -0.125 4.529 4.640 0.024 0.000 0.198 32 D C 1.947 178.220 176.300 -0.046 0.000 0.982 32 D CA 1.078 55.062 54.000 -0.026 0.000 0.828 32 D CB -0.140 40.683 40.800 0.039 0.000 0.967 32 D HN 0.277 nan 8.370 nan 0.000 0.464 33 I N 1.076 121.593 120.570 -0.088 0.000 2.226 33 I HA -0.259 3.925 4.170 0.024 0.000 0.245 33 I C 1.959 178.035 176.117 -0.069 0.000 1.100 33 I CA 0.808 62.055 61.300 -0.088 0.000 1.374 33 I CB -0.207 37.713 38.000 -0.132 0.000 1.057 33 I HN -0.074 nan 8.210 nan 0.000 0.413 34 N N 1.126 119.784 118.700 -0.069 0.000 2.104 34 N HA -0.145 4.610 4.740 0.024 0.000 0.190 34 N C 1.835 177.321 175.510 -0.040 0.000 1.024 34 N CA 1.647 54.665 53.050 -0.054 0.000 0.853 34 N CB -0.401 38.054 38.487 -0.052 0.000 1.008 34 N HN 0.364 nan 8.380 nan 0.000 0.424 35 A N 0.168 122.967 122.820 -0.036 0.000 2.067 35 A HA 0.148 4.482 4.320 0.024 0.000 0.219 35 A C 1.959 179.530 177.584 -0.022 0.000 1.158 35 A CA 1.506 53.527 52.037 -0.026 0.000 0.661 35 A CB -0.359 18.627 19.000 -0.023 0.000 0.801 35 A HN 0.289 nan 8.150 nan 0.000 0.452 36 A N -2.104 120.702 122.820 -0.025 0.000 2.275 36 A HA 0.463 4.798 4.320 0.024 0.000 0.212 36 A C 1.488 179.058 177.584 -0.022 0.000 1.201 36 A CA 1.072 53.097 52.037 -0.020 0.000 0.843 36 A CB -0.496 18.494 19.000 -0.017 0.000 0.873 36 A HN 1.671 nan 8.150 nan 0.000 0.492 37 G N -2.799 105.985 108.800 -0.027 0.000 2.205 37 G HA2 0.339 4.314 3.960 0.024 0.000 0.180 37 G HA3 0.339 4.314 3.960 0.024 0.000 0.180 37 G C 1.268 176.148 174.900 -0.033 0.000 1.004 37 G CA 0.381 45.465 45.100 -0.026 0.000 0.670 37 G HN 2.242 nan 8.290 nan 0.000 0.496 38 G N -0.527 108.246 108.800 -0.044 0.000 2.632 38 G HA2 -0.008 3.967 3.960 0.024 0.000 0.224 38 G HA3 -0.008 3.967 3.960 0.024 0.000 0.224 38 G C -0.164 174.696 174.900 -0.067 0.000 1.341 38 G CA -0.186 44.880 45.100 -0.057 0.000 0.880 38 G HN 1.208 nan 8.290 nan 0.000 0.566 39 I N 1.519 122.042 120.570 -0.077 0.000 2.312 39 I HA 0.274 4.458 4.170 0.024 0.000 0.290 39 I C 0.339 176.420 176.117 -0.059 0.000 1.008 39 I CA -0.491 60.755 61.300 -0.090 0.000 1.226 39 I CB 1.157 39.074 38.000 -0.137 0.000 1.371 39 I HN 0.543 nan 8.210 nan 0.000 0.468 40 N N 5.484 124.156 118.700 -0.047 0.000 2.716 40 N HA -0.212 4.543 4.740 0.024 0.000 0.250 40 N C 0.929 176.426 175.510 -0.022 0.000 1.033 40 N CA 1.334 54.367 53.050 -0.027 0.000 0.727 40 N CB -0.951 37.523 38.487 -0.022 0.000 0.950 40 N HN 1.148 nan 8.380 nan 0.000 0.541 41 G N -1.416 107.369 108.800 -0.024 0.000 2.176 41 G HA2 -0.313 3.661 3.960 0.024 0.000 0.253 41 G HA3 -0.313 3.661 3.960 0.024 0.000 0.253 41 G C -0.216 174.671 174.900 -0.021 0.000 0.979 41 G CA 0.577 45.665 45.100 -0.019 0.000 0.641 41 G HN 0.555 nan 8.290 nan 0.000 0.530 42 E N 0.671 120.856 120.200 -0.026 0.000 2.183 42 E HA 0.446 4.811 4.350 0.024 0.000 0.271 42 E C -0.116 176.464 176.600 -0.034 0.000 0.919 42 E CA -0.859 55.527 56.400 -0.024 0.000 0.781 42 E CB 1.073 30.763 29.700 -0.016 0.000 1.140 42 E HN 0.205 nan 8.360 nan 0.000 0.402 43 Q N 1.639 121.421 119.800 -0.030 0.000 2.373 43 Q HA 0.216 4.570 4.340 0.024 0.000 0.255 43 Q C 0.066 176.040 176.000 -0.043 0.000 0.980 43 Q CA 0.173 55.953 55.803 -0.038 0.000 0.882 43 Q CB 0.916 29.635 28.738 -0.031 0.000 1.249 43 Q HN 0.501 nan 8.270 nan 0.000 0.438 44 I N 2.049 122.583 120.570 -0.059 0.000 2.441 44 I HA 0.054 4.238 4.170 0.024 0.000 0.287 44 I C 0.423 176.508 176.117 -0.052 0.000 1.049 44 I CA -0.248 61.013 61.300 -0.066 0.000 1.381 44 I CB 0.506 38.448 38.000 -0.096 0.000 1.409 44 I HN 0.258 nan 8.210 nan 0.000 0.523 45 K N 7.477 127.850 120.400 -0.044 0.000 2.307 45 K HA 0.456 4.791 4.320 0.024 0.000 0.263 45 K C -1.038 175.530 176.600 -0.054 0.000 0.973 45 K CA -0.382 55.881 56.287 -0.040 0.000 0.846 45 K CB 0.701 33.186 32.500 -0.025 0.000 1.100 45 K HN 0.354 nan 8.250 nan 0.000 0.438 46 I N 5.944 126.481 120.570 -0.056 0.000 2.365 46 I HA 0.243 4.428 4.170 0.024 0.000 0.291 46 I C -0.015 176.067 176.117 -0.058 0.000 1.004 46 I CA -0.756 60.502 61.300 -0.071 0.000 1.311 46 I CB 1.110 39.073 38.000 -0.062 0.000 1.401 46 I HN 0.528 nan 8.210 nan 0.000 0.491 47 V N 5.810 125.669 119.914 -0.093 0.000 2.715 47 V HA 0.665 4.799 4.120 0.024 0.000 0.310 47 V C -0.528 175.553 176.094 -0.020 0.000 1.054 47 V CA -0.853 61.423 62.300 -0.040 0.000 0.928 47 V CB 2.188 33.998 31.823 -0.022 0.000 1.007 47 V HN 0.501 nan 8.190 nan 0.000 0.437 48 L N 3.477 124.762 121.223 0.103 0.000 2.334 48 L HA 0.940 5.295 4.340 0.024 0.000 0.273 48 L C 0.504 177.578 176.870 0.340 0.000 1.013 48 L CA -0.396 54.542 54.840 0.163 0.000 0.816 48 L CB 2.017 44.132 42.059 0.094 0.000 1.278 48 L HN 0.991 nan 8.230 nan 0.000 0.431 49 G N 0.103 109.144 108.800 0.402 0.000 2.707 49 G HA2 0.392 4.367 3.960 0.024 0.000 0.299 49 G HA3 0.392 4.367 3.960 0.024 0.000 0.299 49 G C -1.884 173.097 174.900 0.136 0.000 1.442 49 G CA -0.259 44.977 45.100 0.226 0.000 1.009 49 G HN 0.484 nan 8.290 nan 0.000 0.515 50 D N 1.652 122.096 120.400 0.074 0.000 2.359 50 D HA 0.247 4.901 4.640 0.024 0.000 0.230 50 D C 0.838 177.176 176.300 0.064 0.000 1.118 50 D CA -0.671 53.374 54.000 0.075 0.000 0.844 50 D CB 1.541 42.376 40.800 0.059 0.000 1.059 50 D HN 0.402 nan 8.370 nan 0.000 0.493 51 D N 1.965 122.428 120.400 0.105 0.000 2.349 51 D HA -0.082 4.573 4.640 0.024 0.000 0.215 51 D C 1.052 177.383 176.300 0.051 0.000 1.016 51 D CA -0.019 54.032 54.000 0.084 0.000 0.870 51 D CB -0.102 40.791 40.800 0.155 0.000 0.917 51 D HN 0.155 nan 8.370 nan 0.000 0.524 52 V N -0.562 119.388 119.914 0.060 0.000 3.883 52 V HA -0.350 3.785 4.120 0.024 0.000 0.217 52 V C 0.775 176.896 176.094 0.045 0.000 0.472 52 V CA 0.694 63.024 62.300 0.051 0.000 0.955 52 V CB -3.053 28.791 31.823 0.035 0.000 1.038 52 V HN 0.365 nan 8.190 nan 0.000 1.215 53 S N -0.902 114.826 115.700 0.047 0.000 3.533 53 S HA -0.229 4.255 4.470 0.024 0.000 0.347 53 S C 0.244 174.849 174.600 0.007 0.000 1.101 53 S CA 1.460 59.675 58.200 0.025 0.000 1.009 53 S CB -0.710 62.509 63.200 0.032 0.000 0.916 53 S HN 1.129 nan 8.310 nan 0.000 0.496 54 D N -0.326 120.074 120.400 -0.000 0.000 2.471 54 D HA 0.449 5.104 4.640 0.024 0.000 0.245 54 D C -1.568 174.710 176.300 -0.036 0.000 1.116 54 D CA -2.366 51.627 54.000 -0.012 0.000 0.853 54 D CB 1.651 42.448 40.800 -0.005 0.000 1.123 54 D HN -0.087 nan 8.370 nan 0.000 0.540 55 P HA -0.161 nan 4.420 nan 0.000 0.216 55 P C 0.911 178.166 177.300 -0.075 0.000 1.150 55 P CA 1.535 64.593 63.100 -0.070 0.000 0.843 55 P CB 0.363 32.031 31.700 -0.053 0.000 0.787 56 K N -0.429 119.940 120.400 -0.052 0.000 2.057 56 K HA -0.151 4.184 4.320 0.024 0.000 0.207 56 K C 2.233 178.800 176.600 -0.056 0.000 1.049 56 K CA 1.266 57.523 56.287 -0.051 0.000 0.931 56 K CB -0.403 32.076 32.500 -0.034 0.000 0.714 56 K HN 0.307 nan 8.250 nan 0.000 0.440 57 Q N 0.018 119.790 119.800 -0.047 0.000 2.172 57 Q HA -0.042 4.312 4.340 0.024 0.000 0.200 57 Q C 2.337 178.299 176.000 -0.063 0.000 0.964 57 Q CA 1.113 56.889 55.803 -0.044 0.000 0.855 57 Q CB -0.106 28.619 28.738 -0.021 0.000 0.918 57 Q HN 0.466 nan 8.270 nan 0.000 0.444 58 G N 1.572 110.322 108.800 -0.083 0.000 2.422 58 G HA2 -0.212 3.763 3.960 0.024 0.000 0.218 58 G HA3 -0.212 3.763 3.960 0.024 0.000 0.218 58 G C 1.428 176.223 174.900 -0.175 0.000 1.146 58 G CA 0.432 45.446 45.100 -0.143 0.000 0.769 58 G HN 0.164 nan 8.290 nan 0.000 0.547 59 I N 1.413 121.891 120.570 -0.153 0.000 2.315 59 I HA -0.087 4.098 4.170 0.024 0.000 0.248 59 I C 2.842 178.886 176.117 -0.123 0.000 1.117 59 I CA 1.054 62.264 61.300 -0.150 0.000 1.404 59 I CB -0.949 36.980 38.000 -0.119 0.000 1.071 59 I HN 0.108 nan 8.210 nan 0.000 0.419 60 S N 0.640 116.280 115.700 -0.101 0.000 2.368 60 S HA -0.111 4.373 4.470 0.024 0.000 0.225 60 S C 2.261 176.781 174.600 -0.134 0.000 1.030 60 S CA 0.990 59.136 58.200 -0.090 0.000 0.999 60 S CB -0.314 62.846 63.200 -0.065 0.000 0.844 60 S HN 0.228 nan 8.310 nan 0.000 0.459 61 V N 2.153 121.959 119.914 -0.181 0.000 2.287 61 V HA -0.265 3.870 4.120 0.024 0.000 0.248 61 V C 2.666 178.450 176.094 -0.517 0.000 1.053 61 V CA 1.831 63.905 62.300 -0.377 0.000 1.027 61 V CB -1.236 30.402 31.823 -0.307 0.000 0.646 61 V HN 0.553 nan 8.190 nan 0.000 0.447 62 A N -0.010 122.677 122.820 -0.222 0.000 1.908 62 A HA -0.258 4.076 4.320 0.024 0.000 0.218 62 A C 2.117 179.740 177.584 0.066 0.000 1.181 62 A CA 2.090 54.132 52.037 0.008 0.000 0.627 62 A CB -0.702 18.148 19.000 -0.250 0.000 0.818 62 A HN 0.631 nan 8.150 nan 0.000 0.445 63 N N -0.364 118.317 118.700 -0.031 0.000 2.120 63 N HA -0.176 4.579 4.740 0.024 0.000 0.188 63 N C 1.836 177.374 175.510 0.046 0.000 1.024 63 N CA 1.601 54.659 53.050 0.015 0.000 0.852 63 N CB -0.264 38.212 38.487 -0.018 0.000 1.003 63 N HN 0.645 nan 8.380 nan 0.000 0.424 64 K N 0.296 120.687 120.400 -0.014 0.000 2.032 64 K HA -0.141 4.194 4.320 0.024 0.000 0.209 64 K C 1.812 178.531 176.600 0.197 0.000 1.048 64 K CA 1.197 57.505 56.287 0.034 0.000 0.927 64 K CB -0.115 32.357 32.500 -0.047 0.000 0.712 64 K HN -0.041 nan 8.250 nan 0.000 0.441 65 F N 0.937 120.958 119.950 0.118 0.000 2.102 65 F HA -0.177 4.365 4.527 0.025 0.000 0.298 65 F C 2.398 178.257 175.800 0.098 0.000 1.105 65 F CA 0.660 58.727 58.000 0.112 0.000 1.239 65 F CB -1.143 37.956 39.000 0.165 0.000 0.991 65 F HN -0.158 nan 8.300 nan 0.000 0.474 66 V N 0.352 120.462 119.914 0.327 0.000 2.287 66 V HA -0.335 3.799 4.120 0.024 0.000 0.248 66 V C 2.683 178.860 176.094 0.137 0.000 1.053 66 V CA 1.934 64.357 62.300 0.205 0.000 1.027 66 V CB -1.546 30.380 31.823 0.172 0.000 0.646 66 V HN 0.353 nan 8.190 nan 0.000 0.447 67 A N -0.352 122.542 122.820 0.124 0.000 1.978 67 A HA -0.243 4.092 4.320 0.024 0.000 0.220 67 A C 1.801 179.436 177.584 0.085 0.000 1.170 67 A CA 2.056 54.145 52.037 0.087 0.000 0.636 67 A CB -0.529 18.515 19.000 0.073 0.000 0.810 67 A HN 0.554 nan 8.150 nan 0.000 0.448 68 D N -1.316 119.152 120.400 0.114 0.000 2.328 68 D HA 0.295 4.949 4.640 0.024 0.000 0.226 68 D C 1.273 177.611 176.300 0.063 0.000 1.066 68 D CA 1.017 55.072 54.000 0.093 0.000 0.861 68 D CB -0.067 40.809 40.800 0.126 0.000 0.912 68 D HN 0.577 nan 8.370 nan 0.000 0.521 69 G N 0.354 109.191 108.800 0.061 0.000 2.147 69 G HA2 -0.289 3.685 3.960 0.024 0.000 0.244 69 G HA3 -0.289 3.685 3.960 0.024 0.000 0.244 69 G C 0.461 175.365 174.900 0.007 0.000 1.005 69 G CA 0.142 45.262 45.100 0.032 0.000 0.713 69 G HN 0.289 nan 8.290 nan 0.000 0.515 70 V N 0.490 120.408 119.914 0.007 0.000 2.694 70 V HA 0.163 4.297 4.120 0.024 0.000 0.306 70 V C 1.495 177.530 176.094 -0.098 0.000 1.054 70 V CA 0.919 63.178 62.300 -0.069 0.000 1.161 70 V CB 1.312 33.055 31.823 -0.133 0.000 0.916 70 V HN 0.333 nan 8.190 nan 0.000 0.490 71 K N 3.144 123.456 120.400 -0.147 0.000 2.350 71 K HA 0.295 4.630 4.320 0.024 0.000 0.196 71 K C -0.262 175.909 176.600 -0.715 0.000 1.084 71 K CA 0.698 56.769 56.287 -0.360 0.000 0.967 71 K CB 0.538 32.852 32.500 -0.310 0.000 0.950 71 K HN 0.525 nan 8.250 nan 0.000 0.512 72 F N 0.147 120.003 119.950 -0.157 0.000 2.578 72 F HA 0.368 4.906 4.527 0.019 0.000 0.311 72 F C -0.359 175.260 175.800 -0.301 0.000 1.094 72 F CA -1.182 56.702 58.000 -0.194 0.000 0.923 72 F CB 1.971 40.871 39.000 -0.166 0.000 1.230 72 F HN -0.466 nan 8.300 nan 0.000 0.450 73 V N 3.443 123.255 119.914 -0.169 0.000 2.448 73 V HA 0.428 4.562 4.120 0.024 0.000 0.295 73 V C -0.654 175.366 176.094 -0.124 0.000 1.025 73 V CA -0.877 61.254 62.300 -0.282 0.000 0.859 73 V CB 1.860 33.383 31.823 -0.499 0.000 0.988 73 V HN 0.521 nan 8.190 nan 0.000 0.431 74 V N 5.112 124.950 119.914 -0.128 0.000 2.368 74 V HA 0.898 5.033 4.120 0.024 0.000 0.266 74 V C 0.738 176.780 176.094 -0.087 0.000 1.045 74 V CA 0.856 63.116 62.300 -0.066 0.000 0.899 74 V CB 0.363 32.151 31.823 -0.058 0.000 1.006 74 V HN 1.230 nan 8.190 nan 0.000 0.470 75 G N 3.992 112.765 108.800 -0.045 0.000 2.369 75 G HA2 0.086 4.060 3.960 0.024 0.000 0.293 75 G HA3 0.086 4.060 3.960 0.024 0.000 0.293 75 G C -0.839 174.106 174.900 0.075 0.000 1.301 75 G CA -0.828 44.225 45.100 -0.078 0.000 0.913 75 G HN 0.567 nan 8.290 nan 0.000 0.540 76 H N -0.921 118.154 119.070 0.008 0.000 2.683 76 H HA 0.609 5.179 4.556 0.024 0.000 0.276 76 H C 1.702 176.958 175.328 -0.120 0.000 1.564 76 H CA -0.010 56.037 56.048 -0.002 0.000 1.590 76 H CB 1.259 31.044 29.762 0.037 0.000 1.692 76 H HN 0.694 nan 8.280 nan 0.000 0.871 77 A N 0.295 123.117 122.820 0.004 0.000 1.909 77 A HA 0.004 4.339 4.320 0.024 0.000 0.209 77 A C 0.562 177.994 177.584 -0.253 0.000 1.247 77 A CA 0.231 52.165 52.037 -0.172 0.000 0.660 77 A CB -0.555 18.367 19.000 -0.130 0.000 0.910 77 A HN 0.667 nan 8.150 nan 0.000 0.465 78 N N 0.161 118.757 118.700 -0.173 0.000 2.514 78 N HA 0.338 5.093 4.740 0.024 0.000 0.277 78 N C 0.710 176.115 175.510 -0.174 0.000 1.126 78 N CA 0.202 53.126 53.050 -0.211 0.000 0.978 78 N CB 1.393 39.802 38.487 -0.129 0.000 1.106 78 N HN 0.162 nan 8.380 nan 0.000 0.461 79 S N 1.034 116.628 115.700 -0.178 0.000 2.382 79 S HA -0.104 4.380 4.470 0.024 0.000 0.228 79 S C 2.030 176.609 174.600 -0.034 0.000 1.027 79 S CA 1.241 59.384 58.200 -0.096 0.000 0.991 79 S CB -0.401 62.794 63.200 -0.008 0.000 0.823 79 S HN 0.827 nan 8.310 nan 0.000 0.469 80 G N 0.565 109.349 108.800 -0.027 0.000 2.509 80 G HA2 -0.065 3.909 3.960 0.024 0.000 0.218 80 G HA3 -0.065 3.909 3.960 0.024 0.000 0.218 80 G C 1.272 176.142 174.900 -0.050 0.000 1.124 80 G CA 0.658 45.747 45.100 -0.018 0.000 0.776 80 G HN 0.433 nan 8.290 nan 0.000 0.547 81 V N 0.447 120.312 119.914 -0.081 0.000 2.426 81 V HA -0.061 4.074 4.120 0.024 0.000 0.242 81 V C 2.946 178.928 176.094 -0.187 0.000 1.036 81 V CA 1.840 64.052 62.300 -0.148 0.000 1.044 81 V CB -0.123 31.610 31.823 -0.150 0.000 0.688 81 V HN 0.316 nan 8.190 nan 0.000 0.462 82 S N 0.159 115.797 115.700 -0.104 0.000 2.383 82 S HA -0.067 4.418 4.470 0.024 0.000 0.227 82 S C 1.882 176.597 174.600 0.191 0.000 1.026 82 S CA 1.417 59.623 58.200 0.011 0.000 0.981 82 S CB -0.262 62.845 63.200 -0.154 0.000 0.818 82 S HN 0.452 nan 8.310 nan 0.000 0.472 83 I N 1.756 122.419 120.570 0.154 0.000 2.142 83 I HA -0.115 4.069 4.170 0.024 0.000 0.240 83 I C -0.937 175.202 176.117 0.037 0.000 1.078 83 I CA 1.131 62.538 61.300 0.178 0.000 1.343 83 I CB -1.266 36.811 38.000 0.128 0.000 1.046 83 I HN 0.197 nan 8.210 nan 0.000 0.405 84 P HA -0.113 nan 4.420 nan 0.000 0.217 84 P C 1.443 178.648 177.300 -0.159 0.000 1.151 84 P CA 1.622 64.671 63.100 -0.086 0.000 0.828 84 P CB -0.043 31.601 31.700 -0.093 0.000 0.788 85 A N 0.456 123.146 122.820 -0.217 0.000 1.933 85 A HA -0.201 4.134 4.320 0.024 0.000 0.218 85 A C 2.381 179.659 177.584 -0.510 0.000 1.175 85 A CA 2.348 54.129 52.037 -0.426 0.000 0.628 85 A CB -1.720 17.010 19.000 -0.451 0.000 0.814 85 A HN 0.345 nan 8.150 nan 0.000 0.444 86 S N 0.011 115.652 115.700 -0.097 0.000 2.419 86 S HA -0.215 4.269 4.470 0.024 0.000 0.235 86 S C 1.598 176.139 174.600 -0.098 0.000 1.019 86 S CA 1.478 59.699 58.200 0.035 0.000 0.982 86 S CB -0.489 62.746 63.200 0.058 0.000 0.789 86 S HN 0.697 nan 8.310 nan 0.000 0.490 87 E N 0.829 120.950 120.200 -0.132 0.000 2.072 87 E HA -0.046 4.318 4.350 0.024 0.000 0.190 87 E C 2.184 178.729 176.600 -0.093 0.000 0.982 87 E CA 1.169 57.509 56.400 -0.100 0.000 0.803 87 E CB -0.369 29.282 29.700 -0.082 0.000 0.755 87 E HN 0.418 nan 8.360 nan 0.000 0.453 88 V N 0.989 120.792 119.914 -0.186 0.000 2.287 88 V HA -0.300 3.835 4.120 0.024 0.000 0.248 88 V C 1.981 178.054 176.094 -0.035 0.000 1.053 88 V CA 1.902 64.106 62.300 -0.159 0.000 1.027 88 V CB -0.783 30.874 31.823 -0.276 0.000 0.646 88 V HN 0.336 nan 8.190 nan 0.000 0.447 89 Y N 0.367 120.693 120.300 0.044 0.000 2.181 89 Y HA -0.188 4.376 4.550 0.023 0.000 0.288 89 Y C 2.590 178.506 175.900 0.027 0.000 1.146 89 Y CA 0.826 58.950 58.100 0.040 0.000 1.164 89 Y CB -0.538 37.936 38.460 0.023 0.000 0.982 89 Y HN 0.237 nan 8.280 nan 0.000 0.515 90 A N 0.410 123.282 122.820 0.086 0.000 2.019 90 A HA -0.187 4.148 4.320 0.024 0.000 0.219 90 A C 1.745 179.536 177.584 0.345 0.000 1.164 90 A CA 1.655 53.730 52.037 0.064 0.000 0.644 90 A CB -0.465 18.475 19.000 -0.100 0.000 0.805 90 A HN 0.531 nan 8.150 nan 0.000 0.449 91 E N -1.008 119.310 120.200 0.197 0.000 2.479 91 E HA 0.038 4.402 4.350 0.024 0.000 0.193 91 E C -0.207 176.488 176.600 0.157 0.000 1.049 91 E CA 0.178 56.676 56.400 0.163 0.000 0.870 91 E CB 0.094 29.844 29.700 0.083 0.000 0.944 91 E HN 0.692 nan 8.360 nan 0.000 0.492 92 N N -0.682 118.141 118.700 0.204 0.000 2.387 92 N HA 0.152 4.906 4.740 0.024 0.000 0.259 92 N C -0.089 175.537 175.510 0.193 0.000 1.369 92 N CA 0.179 53.330 53.050 0.168 0.000 0.867 92 N CB 1.901 40.480 38.487 0.152 0.000 1.341 92 N HN 0.104 nan 8.380 nan 0.000 0.495 93 G N 0.967 109.940 108.800 0.288 0.000 2.198 93 G HA2 -0.276 3.699 3.960 0.024 0.000 0.260 93 G HA3 -0.276 3.699 3.960 0.024 0.000 0.260 93 G C -0.211 174.856 174.900 0.278 0.000 1.025 93 G CA 0.070 45.333 45.100 0.272 0.000 0.769 93 G HN 0.345 nan 8.290 nan 0.000 0.507 94 I N 0.118 120.865 120.570 0.294 0.000 2.406 94 I HA 0.448 4.633 4.170 0.024 0.000 0.290 94 I C 0.464 176.516 176.117 -0.108 0.000 0.999 94 I CA -0.970 60.344 61.300 0.022 0.000 1.124 94 I CB 1.847 39.840 38.000 -0.011 0.000 1.289 94 I HN 0.131 nan 8.210 nan 0.000 0.441 95 L N 6.696 127.799 121.223 -0.201 0.000 2.331 95 L HA 0.360 4.714 4.340 0.024 0.000 0.278 95 L C -0.050 176.775 176.870 -0.075 0.000 1.106 95 L CA 0.017 54.764 54.840 -0.154 0.000 0.824 95 L CB 0.780 42.868 42.059 0.047 0.000 1.142 95 L HN 0.648 nan 8.230 nan 0.000 0.443 96 E N 5.997 126.196 120.200 -0.003 0.000 2.165 96 E HA 0.323 4.687 4.350 0.024 0.000 0.266 96 E C -1.388 175.368 176.600 0.260 0.000 0.889 96 E CA -0.671 55.794 56.400 0.108 0.000 0.756 96 E CB 1.760 31.616 29.700 0.261 0.000 1.131 96 E HN 0.670 nan 8.360 nan 0.000 0.411 97 I N 4.336 125.023 120.570 0.195 0.000 2.382 97 I HA 0.227 4.411 4.170 0.024 0.000 0.285 97 I C -0.494 175.726 176.117 0.172 0.000 1.007 97 I CA -0.248 61.192 61.300 0.233 0.000 1.142 97 I CB 1.551 39.621 38.000 0.117 0.000 1.289 97 I HN 0.425 nan 8.210 nan 0.000 0.453 98 T N 8.360 123.019 114.554 0.174 0.000 2.817 98 T HA 0.438 4.803 4.350 0.024 0.000 0.293 98 T C -1.730 172.997 174.700 0.045 0.000 0.964 98 T CA -1.732 60.367 62.100 -0.002 0.000 1.085 98 T CB 1.274 69.956 68.868 -0.309 0.000 0.921 98 T HN 0.491 nan 8.240 nan 0.000 0.502 99 P HA 0.301 nan 4.420 nan 0.000 0.251 99 P C 0.218 177.468 177.300 -0.084 0.000 1.223 99 P CA 0.134 63.299 63.100 0.107 0.000 0.796 99 P CB 0.414 32.211 31.700 0.160 0.000 1.068 100 A N -1.199 121.423 122.820 -0.330 0.000 2.644 100 A HA 0.561 4.895 4.320 0.024 0.000 0.193 100 A C 0.940 178.239 177.584 -0.475 0.000 1.464 100 A CA 0.250 51.832 52.037 -0.759 0.000 1.095 100 A CB -0.274 17.945 19.000 -1.302 0.000 1.405 100 A HN 0.145 nan 8.150 nan 0.000 0.558 101 A N 1.036 123.635 122.820 -0.369 0.000 2.354 101 A HA 0.517 4.852 4.320 0.024 0.000 0.281 101 A C 1.084 178.552 177.584 -0.194 0.000 1.174 101 A CA 0.698 52.525 52.037 -0.351 0.000 0.828 101 A CB -0.151 18.546 19.000 -0.504 0.000 1.099 101 A HN 0.775 nan 8.150 nan 0.000 0.516 102 T N -0.391 114.121 114.554 -0.069 0.000 3.010 102 T HA 0.084 4.448 4.350 0.024 0.000 0.257 102 T C 0.622 175.406 174.700 0.140 0.000 1.020 102 T CA -0.183 61.972 62.100 0.092 0.000 0.938 102 T CB -0.326 68.652 68.868 0.183 0.000 1.049 102 T HN 0.557 nan 8.240 nan 0.000 0.522 103 N N 3.283 122.064 118.700 0.136 0.000 2.447 103 N HA 0.113 4.867 4.740 0.024 0.000 0.263 103 N C -1.866 173.728 175.510 0.140 0.000 1.226 103 N CA -1.705 51.427 53.050 0.138 0.000 0.906 103 N CB 1.470 40.034 38.487 0.128 0.000 1.060 103 N HN -0.025 nan 8.380 nan 0.000 0.468 104 P HA -0.146 nan 4.420 nan 0.000 0.217 104 P C 1.371 178.735 177.300 0.106 0.000 1.148 104 P CA 0.767 63.930 63.100 0.104 0.000 0.828 104 P CB 0.293 32.032 31.700 0.065 0.000 0.783 105 V N -0.954 119.017 119.914 0.094 0.000 2.453 105 V HA -0.266 3.869 4.120 0.024 0.000 0.252 105 V C 2.100 178.248 176.094 0.090 0.000 1.068 105 V CA 1.666 64.010 62.300 0.072 0.000 1.070 105 V CB -1.388 30.470 31.823 0.058 0.000 0.664 105 V HN 0.057 nan 8.190 nan 0.000 0.461 106 F N 1.306 121.257 119.950 0.002 0.000 2.154 106 F HA -0.222 4.320 4.527 0.026 0.000 0.301 106 F C 2.054 177.838 175.800 -0.027 0.000 1.087 106 F CA 2.192 60.188 58.000 -0.006 0.000 1.274 106 F CB -0.187 38.822 39.000 0.014 0.000 1.009 106 F HN 0.104 nan 8.300 nan 0.000 0.485 107 T N -0.478 114.060 114.554 -0.027 0.000 3.129 107 T HA 0.089 4.454 4.350 0.024 0.000 0.267 107 T C 0.787 175.431 174.700 -0.094 0.000 1.018 107 T CA -0.037 61.983 62.100 -0.133 0.000 0.903 107 T CB -0.001 68.869 68.868 0.002 0.000 1.067 107 T HN 0.119 nan 8.240 nan 0.000 0.549 108 E N 0.856 121.020 120.200 -0.061 0.000 2.569 108 E HA 0.244 4.608 4.350 0.024 0.000 0.205 108 E C 1.006 177.576 176.600 -0.050 0.000 1.006 108 E CA -0.019 56.359 56.400 -0.037 0.000 0.985 108 E CB 0.548 30.247 29.700 -0.002 0.000 1.060 108 E HN 0.342 nan 8.360 nan 0.000 0.460 109 R N -0.618 119.829 120.500 -0.088 0.000 2.437 109 R HA 0.166 4.520 4.340 0.024 0.000 0.257 109 R C 0.968 177.225 176.300 -0.071 0.000 0.927 109 R CA 0.447 56.501 56.100 -0.077 0.000 1.078 109 R CB 0.856 31.099 30.300 -0.095 0.000 1.161 109 R HN 0.154 nan 8.270 nan 0.000 0.529 110 G N 1.687 110.440 108.800 -0.078 0.000 2.160 110 G HA2 -0.274 3.701 3.960 0.024 0.000 0.251 110 G HA3 -0.274 3.701 3.960 0.024 0.000 0.251 110 G C -0.001 174.871 174.900 -0.046 0.000 1.008 110 G CA -0.098 44.972 45.100 -0.049 0.000 0.724 110 G HN 0.153 nan 8.290 nan 0.000 0.514 111 L N 0.341 121.490 121.223 -0.123 0.000 2.349 111 L HA 0.257 4.612 4.340 0.024 0.000 0.275 111 L C 2.082 178.847 176.870 -0.174 0.000 1.115 111 L CA -0.816 53.931 54.840 -0.154 0.000 0.820 111 L CB 0.471 42.354 42.059 -0.293 0.000 1.135 111 L HN 0.469 nan 8.230 nan 0.000 0.445 112 W N 3.064 124.316 121.300 -0.081 0.000 2.525 112 W HA -0.110 4.566 4.660 0.027 0.000 0.259 112 W C 1.007 177.505 176.519 -0.035 0.000 1.253 112 W CA 0.905 58.220 57.345 -0.051 0.000 1.262 112 W CB -0.592 28.867 29.460 -0.002 0.000 1.122 112 W HN 0.793 nan 8.180 nan 0.000 0.607 113 N N 1.572 119.684 118.700 -0.979 0.000 2.205 113 N HA -0.044 4.710 4.740 0.024 0.000 0.201 113 N C 0.016 175.267 175.510 -0.432 0.000 1.128 113 N CA 0.656 53.076 53.050 -1.050 0.000 0.867 113 N CB -0.605 36.771 38.487 -1.852 0.000 0.996 113 N HN -0.018 nan 8.380 nan 0.000 0.503 114 T N -1.002 113.207 114.554 -0.575 0.000 2.767 114 T HA 0.644 5.009 4.350 0.024 0.000 0.288 114 T C -0.594 173.752 174.700 -0.591 0.000 0.963 114 T CA -0.513 61.275 62.100 -0.520 0.000 1.019 114 T CB 0.496 68.801 68.868 -0.939 0.000 0.923 114 T HN 0.018 nan 8.240 nan 0.000 0.468 115 F N 0.794 120.793 119.950 0.081 0.000 2.629 115 F HA 0.710 5.246 4.527 0.016 0.000 0.316 115 F C 0.409 176.410 175.800 0.335 0.000 1.081 115 F CA -1.331 56.750 58.000 0.136 0.000 0.954 115 F CB 2.383 41.319 39.000 -0.106 0.000 1.337 115 F HN 0.508 nan 8.300 nan 0.000 0.474 116 R N -0.932 119.899 120.500 0.553 0.000 2.808 116 R HA 0.516 4.870 4.340 0.024 0.000 0.272 116 R C -0.215 176.377 176.300 0.487 0.000 0.995 116 R CA -0.692 55.666 56.100 0.430 0.000 0.917 116 R CB 1.721 32.213 30.300 0.320 0.000 1.217 116 R HN 0.737 nan 8.270 nan 0.000 0.471 117 T N -3.654 111.126 114.554 0.376 0.000 3.040 117 T HA 0.095 4.459 4.350 0.024 0.000 0.250 117 T C 1.096 176.026 174.700 0.384 0.000 1.058 117 T CA -0.227 62.093 62.100 0.367 0.000 0.988 117 T CB -0.445 68.633 68.868 0.350 0.000 0.993 117 T HN 0.680 nan 8.240 nan 0.000 0.519 118 C N 0.628 120.110 119.300 0.304 0.000 2.354 118 C HA 0.969 5.444 4.460 0.024 0.000 0.381 118 C C 1.478 176.564 174.990 0.159 0.000 1.240 118 C CA -0.809 58.326 59.018 0.195 0.000 2.089 118 C CB 0.587 28.404 27.740 0.129 0.000 2.234 118 C HN 0.423 nan 8.230 nan 0.000 0.544 119 G N 0.270 109.138 108.800 0.113 0.000 2.516 119 G HA2 0.662 4.637 3.960 0.024 0.000 0.276 119 G HA3 0.662 4.637 3.960 0.024 0.000 0.276 119 G C -0.536 174.559 174.900 0.324 0.000 1.390 119 G CA -0.858 44.375 45.100 0.222 0.000 1.050 119 G HN 1.117 nan 8.290 nan 0.000 0.519 120 R N -1.595 119.116 120.500 0.352 0.000 2.836 120 R HA 0.425 4.780 4.340 0.024 0.000 0.269 120 R C -0.824 175.560 176.300 0.140 0.000 1.010 120 R CA -0.861 55.372 56.100 0.221 0.000 0.930 120 R CB 1.489 31.893 30.300 0.173 0.000 1.218 120 R HN 0.269 nan 8.270 nan 0.000 0.473 121 D N 0.764 121.209 120.400 0.076 0.000 2.317 121 D HA -0.116 4.539 4.640 0.024 0.000 0.211 121 D C 0.799 177.081 176.300 -0.030 0.000 0.966 121 D CA 1.199 55.191 54.000 -0.015 0.000 0.876 121 D CB 0.056 40.851 40.800 -0.008 0.000 0.927 121 D HN 0.603 nan 8.370 nan 0.000 0.519 122 D N 0.929 121.338 120.400 0.015 0.000 2.144 122 D HA -0.191 4.463 4.640 0.024 0.000 0.200 122 D C 1.789 178.103 176.300 0.024 0.000 0.978 122 D CA 0.941 54.948 54.000 0.013 0.000 0.833 122 D CB -0.654 40.163 40.800 0.027 0.000 0.961 122 D HN 0.221 nan 8.370 nan 0.000 0.470 123 Q N 0.114 119.953 119.800 0.066 0.000 2.020 123 Q HA -0.176 4.179 4.340 0.024 0.000 0.202 123 Q C 2.400 178.420 176.000 0.034 0.000 0.982 123 Q CA 1.506 57.380 55.803 0.118 0.000 0.838 123 Q CB -0.249 28.649 28.738 0.266 0.000 0.899 123 Q HN 0.405 nan 8.270 nan 0.000 0.423 124 Q N 0.043 119.724 119.800 -0.199 0.000 2.050 124 Q HA -0.147 4.208 4.340 0.024 0.000 0.202 124 Q C 2.085 177.973 176.000 -0.187 0.000 0.980 124 Q CA 1.557 57.048 55.803 -0.520 0.000 0.840 124 Q CB -0.303 27.902 28.738 -0.888 0.000 0.898 124 Q HN 0.468 nan 8.270 nan 0.000 0.424 125 G N -0.536 108.191 108.800 -0.120 0.000 2.422 125 G HA2 -0.194 3.781 3.960 0.024 0.000 0.218 125 G HA3 -0.194 3.781 3.960 0.024 0.000 0.218 125 G C 1.252 176.121 174.900 -0.052 0.000 1.140 125 G CA 0.642 45.690 45.100 -0.086 0.000 0.775 125 G HN 0.523 nan 8.290 nan 0.000 0.545 126 G N 1.146 109.936 108.800 -0.017 0.000 2.418 126 G HA2 -0.148 3.827 3.960 0.024 0.000 0.217 126 G HA3 -0.148 3.827 3.960 0.024 0.000 0.217 126 G C 1.642 176.570 174.900 0.047 0.000 1.158 126 G CA 0.816 45.925 45.100 0.016 0.000 0.771 126 G HN 0.296 nan 8.290 nan 0.000 0.545 127 I N 1.857 122.469 120.570 0.069 0.000 2.202 127 I HA -0.099 4.086 4.170 0.024 0.000 0.242 127 I C 3.245 179.448 176.117 0.143 0.000 1.091 127 I CA 1.206 62.580 61.300 0.123 0.000 1.368 127 I CB -1.319 36.777 38.000 0.161 0.000 1.058 127 I HN 0.260 nan 8.210 nan 0.000 0.410 128 A N 0.911 123.785 122.820 0.091 0.000 1.877 128 A HA -0.085 4.250 4.320 0.024 0.000 0.216 128 A C 2.508 180.148 177.584 0.093 0.000 1.186 128 A CA 1.857 53.960 52.037 0.110 0.000 0.620 128 A CB -1.352 17.692 19.000 0.073 0.000 0.822 128 A HN 0.422 nan 8.150 nan 0.000 0.443 129 G N -0.539 108.258 108.800 -0.004 0.000 2.418 129 G HA2 -0.257 3.718 3.960 0.024 0.000 0.217 129 G HA3 -0.257 3.718 3.960 0.024 0.000 0.217 129 G C 1.657 176.600 174.900 0.070 0.000 1.158 129 G CA 1.208 46.300 45.100 -0.012 0.000 0.771 129 G HN 0.568 nan 8.290 nan 0.000 0.545 130 K N -0.825 119.629 120.400 0.090 0.000 2.057 130 K HA -0.122 4.212 4.320 0.024 0.000 0.207 130 K C 2.135 178.820 176.600 0.141 0.000 1.049 130 K CA 0.974 57.316 56.287 0.092 0.000 0.931 130 K CB -0.327 32.224 32.500 0.085 0.000 0.714 130 K HN 0.349 nan 8.250 nan 0.000 0.440 131 Y N 1.507 121.873 120.300 0.111 0.000 2.181 131 Y HA -0.215 4.350 4.550 0.024 0.000 0.288 131 Y C 1.740 177.763 175.900 0.205 0.000 1.146 131 Y CA 1.537 59.748 58.100 0.186 0.000 1.164 131 Y CB -0.113 38.448 38.460 0.168 0.000 0.982 131 Y HN 0.009 nan 8.280 nan 0.000 0.515 132 L N -0.713 120.755 121.223 0.410 0.000 2.042 132 L HA -0.269 4.086 4.340 0.024 0.000 0.210 132 L C 2.728 179.730 176.870 0.221 0.000 1.076 132 L CA 1.328 56.424 54.840 0.427 0.000 0.749 132 L CB -0.996 41.250 42.059 0.310 0.000 0.893 132 L HN 0.322 nan 8.230 nan 0.000 0.432 133 A N -0.473 122.411 122.820 0.107 0.000 1.929 133 A HA -0.188 4.146 4.320 0.024 0.000 0.216 133 A C 1.885 179.427 177.584 -0.069 0.000 1.176 133 A CA 1.709 53.764 52.037 0.031 0.000 0.628 133 A CB -0.394 18.616 19.000 0.017 0.000 0.816 133 A HN 0.335 nan 8.150 nan 0.000 0.444 134 D N -1.094 119.217 120.400 -0.148 0.000 2.144 134 D HA -0.075 4.579 4.640 0.024 0.000 0.200 134 D C 1.491 177.430 176.300 -0.601 0.000 0.978 134 D CA 1.197 54.982 54.000 -0.359 0.000 0.833 134 D CB -0.226 40.318 40.800 -0.427 0.000 0.961 134 D HN 0.656 nan 8.370 nan 0.000 0.470 135 H N -2.139 116.601 119.070 -0.550 0.000 2.885 135 H HA 0.161 4.731 4.556 0.024 0.000 0.260 135 H C 0.190 175.036 175.328 -0.803 0.000 0.985 135 H CA 0.231 55.787 56.048 -0.820 0.000 1.210 135 H CB 0.816 29.774 29.762 -1.341 0.000 1.466 135 H HN 0.075 nan 8.280 nan 0.000 0.493 136 F N 0.870 120.870 119.950 0.083 0.000 2.749 136 F HA 0.291 4.833 4.527 0.024 0.000 0.380 136 F C 1.548 177.376 175.800 0.048 0.000 1.365 136 F CA -0.706 57.343 58.000 0.082 0.000 1.186 136 F CB 0.364 39.438 39.000 0.123 0.000 1.080 136 F HN -0.165 nan 8.300 nan 0.000 0.513 137 K N 0.561 121.024 120.400 0.105 0.000 2.113 137 K HA -0.185 4.150 4.320 0.024 0.000 0.208 137 K C 0.602 177.251 176.600 0.081 0.000 1.047 137 K CA 1.981 58.307 56.287 0.065 0.000 0.928 137 K CB 0.111 32.613 32.500 0.004 0.000 0.716 137 K HN 0.216 nan 8.250 nan 0.000 0.446 138 D N -0.291 120.164 120.400 0.092 0.000 2.369 138 D HA 0.106 4.761 4.640 0.024 0.000 0.211 138 D C -0.138 176.215 176.300 0.087 0.000 1.077 138 D CA 0.081 54.126 54.000 0.075 0.000 0.842 138 D CB 0.568 41.402 40.800 0.057 0.000 0.947 138 D HN 0.231 nan 8.370 nan 0.000 0.509 139 A N 0.945 123.840 122.820 0.126 0.000 2.386 139 A HA 0.207 4.542 4.320 0.024 0.000 0.248 139 A C 0.400 178.025 177.584 0.068 0.000 1.082 139 A CA -0.150 51.947 52.037 0.101 0.000 0.789 139 A CB 0.499 19.569 19.000 0.117 0.000 1.025 139 A HN -0.091 nan 8.150 nan 0.000 0.490 140 K N 1.205 121.631 120.400 0.043 0.000 2.285 140 K HA 0.429 4.763 4.320 0.024 0.000 0.286 140 K C -1.128 175.490 176.600 0.029 0.000 1.072 140 K CA -0.199 56.109 56.287 0.036 0.000 0.913 140 K CB 1.098 33.614 32.500 0.027 0.000 1.067 140 K HN 0.378 nan 8.250 nan 0.000 0.479 141 V N 2.426 122.368 119.914 0.046 0.000 2.435 141 V HA 0.458 4.593 4.120 0.024 0.000 0.290 141 V C -0.132 176.003 176.094 0.069 0.000 1.030 141 V CA -0.960 61.372 62.300 0.054 0.000 0.881 141 V CB 1.529 33.400 31.823 0.080 0.000 0.983 141 V HN 0.844 nan 8.190 nan 0.000 0.445 142 A N 6.024 128.884 122.820 0.066 0.000 2.276 142 A HA 0.817 5.152 4.320 0.024 0.000 0.316 142 A C -0.541 177.116 177.584 0.121 0.000 1.229 142 A CA -0.487 51.597 52.037 0.079 0.000 0.851 142 A CB 0.401 19.427 19.000 0.043 0.000 1.165 142 A HN 0.789 nan 8.150 nan 0.000 0.513 143 I N 4.313 124.968 120.570 0.141 0.000 2.312 143 I HA 0.291 4.475 4.170 0.024 0.000 0.290 143 I C -0.753 175.382 176.117 0.029 0.000 1.008 143 I CA -0.317 61.085 61.300 0.170 0.000 1.226 143 I CB 0.859 39.005 38.000 0.242 0.000 1.371 143 I HN 0.402 nan 8.210 nan 0.000 0.468 144 I N 6.332 126.942 120.570 0.066 0.000 2.509 144 I HA 0.443 4.628 4.170 0.024 0.000 0.293 144 I C -0.321 175.764 176.117 -0.053 0.000 1.020 144 I CA -0.563 60.742 61.300 0.008 0.000 1.088 144 I CB 1.467 39.573 38.000 0.177 0.000 1.267 144 I HN 0.648 nan 8.210 nan 0.000 0.430 145 H N 1.661 120.595 119.070 -0.227 0.000 2.949 145 H HA 0.546 5.117 4.556 0.025 0.000 0.356 145 H C -0.574 174.552 175.328 -0.336 0.000 1.212 145 H CA -0.866 54.886 56.048 -0.493 0.000 1.136 145 H CB 1.176 30.700 29.762 -0.396 0.000 1.869 145 H HN 0.463 nan 8.280 nan 0.000 0.556 146 D N -0.059 120.168 120.400 -0.287 0.000 2.358 146 D HA 0.050 4.704 4.640 0.024 0.000 0.224 146 D C -0.253 176.099 176.300 0.087 0.000 1.123 146 D CA -0.493 53.486 54.000 -0.035 0.000 0.833 146 D CB -0.254 40.544 40.800 -0.003 0.000 0.946 146 D HN 0.723 nan 8.370 nan 0.000 0.505 147 K N -0.563 119.999 120.400 0.269 0.000 3.088 147 K HA -0.173 4.161 4.320 0.024 0.000 0.273 147 K C -0.139 176.518 176.600 0.094 0.000 1.111 147 K CA 1.229 57.647 56.287 0.218 0.000 0.803 147 K CB -2.455 30.123 32.500 0.130 0.000 1.226 147 K HN 0.606 nan 8.250 nan 0.000 0.485 148 T N -3.979 110.608 114.554 0.054 0.000 2.918 148 T HA 0.456 4.821 4.350 0.024 0.000 0.286 148 T C -2.075 172.622 174.700 -0.006 0.000 1.026 148 T CA -2.253 59.866 62.100 0.032 0.000 1.031 148 T CB 2.128 71.031 68.868 0.059 0.000 1.046 148 T HN -0.339 nan 8.240 nan 0.000 0.479 149 P HA -0.088 nan 4.420 nan 0.000 0.218 149 P C 1.034 178.330 177.300 -0.006 0.000 1.148 149 P CA 0.726 63.819 63.100 -0.012 0.000 0.822 149 P CB -0.172 31.536 31.700 0.012 0.000 0.784 150 Y N 0.716 120.976 120.300 -0.067 0.000 2.070 150 Y HA -0.161 4.404 4.550 0.024 0.000 0.280 150 Y C 2.436 178.266 175.900 -0.116 0.000 1.148 150 Y CA 2.265 60.315 58.100 -0.084 0.000 1.125 150 Y CB -1.220 37.184 38.460 -0.093 0.000 0.975 150 Y HN -0.121 nan 8.280 nan 0.000 0.492 151 G N -0.580 107.963 108.800 -0.428 0.000 2.404 151 G HA2 -0.280 3.695 3.960 0.024 0.000 0.215 151 G HA3 -0.280 3.695 3.960 0.024 0.000 0.215 151 G C 1.596 176.224 174.900 -0.453 0.000 1.174 151 G CA 0.775 45.504 45.100 -0.619 0.000 0.780 151 G HN 0.528 nan 8.290 nan 0.000 0.537 152 Q N 0.091 119.695 119.800 -0.326 0.000 2.119 152 Q HA 0.016 4.370 4.340 0.024 0.000 0.201 152 Q C 2.622 178.444 176.000 -0.297 0.000 0.972 152 Q CA 1.410 56.936 55.803 -0.461 0.000 0.847 152 Q CB -0.471 27.921 28.738 -0.576 0.000 0.903 152 Q HN 0.391 nan 8.270 nan 0.000 0.433 153 G N 1.159 109.817 108.800 -0.236 0.000 2.421 153 G HA2 -0.274 3.701 3.960 0.024 0.000 0.216 153 G HA3 -0.274 3.701 3.960 0.024 0.000 0.216 153 G C 1.305 176.100 174.900 -0.176 0.000 1.171 153 G CA 0.892 45.895 45.100 -0.163 0.000 0.775 153 G HN 0.387 nan 8.290 nan 0.000 0.543 154 L N 1.407 122.459 121.223 -0.286 0.000 2.027 154 L HA 0.191 4.546 4.340 0.024 0.000 0.206 154 L C 3.062 179.875 176.870 -0.096 0.000 1.074 154 L CA 2.175 56.875 54.840 -0.234 0.000 0.745 154 L CB -0.831 40.972 42.059 -0.426 0.000 0.898 154 L HN 0.233 nan 8.230 nan 0.000 0.433 155 A N -0.763 122.007 122.820 -0.083 0.000 1.908 155 A HA -0.239 4.096 4.320 0.024 0.000 0.218 155 A C 2.000 179.595 177.584 0.017 0.000 1.181 155 A CA 2.030 54.100 52.037 0.055 0.000 0.627 155 A CB -0.858 18.160 19.000 0.030 0.000 0.818 155 A HN 0.554 nan 8.150 nan 0.000 0.445 156 D N -0.448 119.941 120.400 -0.019 0.000 2.149 156 D HA -0.086 4.568 4.640 0.024 0.000 0.201 156 D C 1.965 178.235 176.300 -0.050 0.000 0.972 156 D CA 0.999 54.993 54.000 -0.011 0.000 0.835 156 D CB -0.224 40.551 40.800 -0.041 0.000 0.966 156 D HN 0.443 nan 8.370 nan 0.000 0.476 157 E N 0.228 120.386 120.200 -0.069 0.000 2.072 157 E HA -0.086 4.279 4.350 0.024 0.000 0.191 157 E C 2.113 178.656 176.600 -0.095 0.000 0.985 157 E CA 0.872 57.230 56.400 -0.070 0.000 0.801 157 E CB -0.453 29.207 29.700 -0.065 0.000 0.750 157 E HN 0.235 nan 8.360 nan 0.000 0.452 158 T N 1.650 116.111 114.554 -0.155 0.000 2.746 158 T HA -0.168 4.197 4.350 0.024 0.000 0.267 158 T C 1.908 176.488 174.700 -0.200 0.000 1.039 158 T CA 1.691 63.629 62.100 -0.269 0.000 1.142 158 T CB -0.087 68.374 68.868 -0.679 0.000 0.866 158 T HN 0.175 nan 8.240 nan 0.000 0.444 159 K N 1.311 121.631 120.400 -0.133 0.000 2.032 159 K HA -0.181 4.153 4.320 0.024 0.000 0.209 159 K C 2.368 178.936 176.600 -0.054 0.000 1.048 159 K CA 1.606 57.858 56.287 -0.059 0.000 0.927 159 K CB -0.162 32.342 32.500 0.007 0.000 0.712 159 K HN 0.202 nan 8.250 nan 0.000 0.441 160 K N 0.052 120.418 120.400 -0.056 0.000 2.032 160 K HA -0.182 4.153 4.320 0.024 0.000 0.209 160 K C 1.988 178.566 176.600 -0.036 0.000 1.048 160 K CA 1.547 57.807 56.287 -0.045 0.000 0.927 160 K CB -0.258 32.216 32.500 -0.042 0.000 0.712 160 K HN 0.279 nan 8.250 nan 0.000 0.441 161 A N 0.813 123.609 122.820 -0.040 0.000 1.898 161 A HA -0.017 4.317 4.320 0.024 0.000 0.216 161 A C 2.306 179.880 177.584 -0.017 0.000 1.181 161 A CA 1.652 53.674 52.037 -0.024 0.000 0.620 161 A CB -0.684 18.302 19.000 -0.023 0.000 0.819 161 A HN 0.501 nan 8.150 nan 0.000 0.442 162 A N 0.522 123.324 122.820 -0.029 0.000 1.877 162 A HA -0.193 4.141 4.320 0.024 0.000 0.216 162 A C 1.911 179.495 177.584 0.000 0.000 1.186 162 A CA 1.833 53.866 52.037 -0.007 0.000 0.620 162 A CB -0.674 18.316 19.000 -0.017 0.000 0.822 162 A HN 0.523 nan 8.150 nan 0.000 0.443 163 N N 0.674 119.368 118.700 -0.010 0.000 2.104 163 N HA -0.138 4.617 4.740 0.024 0.000 0.190 163 N C 1.806 177.312 175.510 -0.006 0.000 1.024 163 N CA 1.733 54.779 53.050 -0.007 0.000 0.853 163 N CB -0.659 37.817 38.487 -0.018 0.000 1.008 163 N HN 0.476 nan 8.380 nan 0.000 0.424 164 A N 0.369 123.183 122.820 -0.009 0.000 2.019 164 A HA 0.114 4.449 4.320 0.024 0.000 0.219 164 A C 2.004 179.586 177.584 -0.003 0.000 1.164 164 A CA 1.651 53.684 52.037 -0.007 0.000 0.644 164 A CB -0.465 18.530 19.000 -0.008 0.000 0.805 164 A HN 0.314 nan 8.150 nan 0.000 0.449 165 A N -2.059 120.761 122.820 0.000 0.000 2.307 165 A HA 0.454 4.789 4.320 0.024 0.000 0.218 165 A C 1.521 179.106 177.584 0.002 0.000 1.228 165 A CA 1.041 53.079 52.037 0.001 0.000 0.857 165 A CB -0.670 18.333 19.000 0.005 0.000 0.897 165 A HN 1.788 nan 8.150 nan 0.000 0.495 166 G N -1.865 106.938 108.800 0.005 0.000 2.163 166 G HA2 -0.141 3.834 3.960 0.024 0.000 0.213 166 G HA3 -0.141 3.834 3.960 0.024 0.000 0.213 166 G C -0.042 174.869 174.900 0.019 0.000 0.991 166 G CA -0.014 45.091 45.100 0.008 0.000 0.653 166 G HN 0.731 nan 8.290 nan 0.000 0.518 167 V N 1.869 121.799 119.914 0.026 0.000 2.347 167 V HA 0.615 4.750 4.120 0.024 0.000 0.280 167 V C 0.323 176.437 176.094 0.033 0.000 1.021 167 V CA -0.061 62.263 62.300 0.041 0.000 0.847 167 V CB 1.579 33.441 31.823 0.064 0.000 0.990 167 V HN 0.264 nan 8.190 nan 0.000 0.444 168 T N 5.520 120.094 114.554 0.033 0.000 2.756 168 T HA 0.283 4.647 4.350 0.024 0.000 0.290 168 T C 0.034 174.760 174.700 0.043 0.000 0.985 168 T CA -0.509 61.608 62.100 0.029 0.000 0.955 168 T CB 0.720 69.600 68.868 0.021 0.000 0.930 168 T HN 0.840 nan 8.240 nan 0.000 0.451 169 E N 3.145 123.377 120.200 0.054 0.000 2.404 169 E HA 0.040 4.404 4.350 0.024 0.000 0.261 169 E C 1.066 177.708 176.600 0.069 0.000 1.074 169 E CA -0.419 56.026 56.400 0.075 0.000 0.917 169 E CB 0.924 30.691 29.700 0.111 0.000 0.965 169 E HN 0.412 nan 8.360 nan 0.000 0.433 170 V N -0.349 119.606 119.914 0.068 0.000 3.354 170 V HA 0.274 4.409 4.120 0.024 0.000 0.258 170 V C 0.985 177.121 176.094 0.071 0.000 1.159 170 V CA 0.327 62.662 62.300 0.058 0.000 1.125 170 V CB -0.477 31.372 31.823 0.044 0.000 0.774 170 V HN 0.567 nan 8.190 nan 0.000 0.464 171 M N 0.052 119.709 119.600 0.095 0.000 2.484 171 M HA 0.531 5.025 4.480 0.024 0.000 0.289 171 M C -1.873 174.538 176.300 0.186 0.000 1.206 171 M CA -0.506 54.862 55.300 0.113 0.000 0.892 171 M CB 3.330 35.974 32.600 0.073 0.000 1.712 171 M HN 0.191 nan 8.290 nan 0.000 0.462 172 Y N 1.920 122.255 120.300 0.057 0.000 2.331 172 Y HA 0.508 5.073 4.550 0.024 0.000 0.326 172 Y C -1.463 174.483 175.900 0.077 0.000 1.020 172 Y CA -0.356 57.793 58.100 0.082 0.000 1.136 172 Y CB 1.246 39.753 38.460 0.079 0.000 1.157 172 Y HN 0.574 nan 8.280 nan 0.000 0.444 173 E N 3.770 123.805 120.200 -0.276 0.000 2.331 173 E HA 0.485 4.850 4.350 0.024 0.000 0.275 173 E C -1.084 175.200 176.600 -0.526 0.000 0.895 173 E CA -0.906 55.364 56.400 -0.217 0.000 0.753 173 E CB 2.240 31.887 29.700 -0.088 0.000 1.216 173 E HN 0.848 nan 8.360 nan 0.000 0.434 174 G N 0.312 108.812 108.800 -0.500 0.000 2.388 174 G HA2 0.611 4.586 3.960 0.024 0.000 0.330 174 G HA3 0.611 4.586 3.960 0.024 0.000 0.330 174 G C -0.279 174.471 174.900 -0.250 0.000 1.142 174 G CA -0.559 44.080 45.100 -0.769 0.000 0.908 174 G HN 0.256 nan 8.290 nan 0.000 0.473 175 V N -0.675 119.165 119.914 -0.123 0.000 3.074 175 V HA 0.635 4.769 4.120 0.024 0.000 0.314 175 V C -0.637 175.507 176.094 0.083 0.000 1.117 175 V CA -1.647 60.690 62.300 0.061 0.000 1.014 175 V CB 2.161 34.145 31.823 0.268 0.000 1.057 175 V HN 0.589 nan 8.190 nan 0.000 0.438 176 N N 1.139 119.878 118.700 0.066 0.000 2.455 176 N HA 0.402 5.157 4.740 0.024 0.000 0.280 176 N C -0.289 175.277 175.510 0.095 0.000 1.055 176 N CA -0.300 52.785 53.050 0.059 0.000 0.961 176 N CB 1.916 40.411 38.487 0.014 0.000 1.121 176 N HN 0.657 nan 8.380 nan 0.000 0.476 177 V N 1.556 121.533 119.914 0.105 0.000 2.644 177 V HA 0.123 4.257 4.120 0.024 0.000 0.305 177 V C 1.566 177.695 176.094 0.059 0.000 1.053 177 V CA 1.473 63.840 62.300 0.110 0.000 1.186 177 V CB 0.201 32.079 31.823 0.090 0.000 0.895 177 V HN 1.079 nan 8.190 nan 0.000 0.490 178 G N 3.866 112.697 108.800 0.052 0.000 2.234 178 G HA2 -0.185 3.789 3.960 0.024 0.000 0.235 178 G HA3 -0.185 3.789 3.960 0.024 0.000 0.235 178 G C -0.052 174.827 174.900 -0.036 0.000 0.997 178 G CA 0.033 45.139 45.100 0.009 0.000 0.623 178 G HN 0.670 nan 8.290 nan 0.000 0.514 179 D N 0.399 120.761 120.400 -0.063 0.000 2.345 179 D HA 0.573 5.228 4.640 0.024 0.000 0.247 179 D C 1.273 177.378 176.300 -0.325 0.000 1.108 179 D CA 0.156 54.038 54.000 -0.196 0.000 0.894 179 D CB 1.055 41.712 40.800 -0.238 0.000 1.203 179 D HN 0.412 nan 8.370 nan 0.000 0.430 180 K N 0.347 120.509 120.400 -0.396 0.000 2.521 180 K HA 0.054 4.389 4.320 0.024 0.000 0.213 180 K C -0.324 176.021 176.600 -0.425 0.000 1.223 180 K CA -0.283 55.806 56.287 -0.331 0.000 1.013 180 K CB 1.136 33.562 32.500 -0.123 0.000 1.017 180 K HN 0.224 nan 8.250 nan 0.000 0.591 181 D N 0.259 120.347 120.400 -0.519 0.000 2.412 181 D HA 0.140 4.795 4.640 0.024 0.000 0.224 181 D C -0.442 175.561 176.300 -0.494 0.000 1.093 181 D CA -0.451 53.335 54.000 -0.357 0.000 0.850 181 D CB 0.395 41.067 40.800 -0.212 0.000 1.046 181 D HN -0.059 nan 8.370 nan 0.000 0.507 182 F N 1.530 121.424 119.950 -0.092 0.000 2.639 182 F HA 0.124 4.666 4.527 0.024 0.000 0.302 182 F C 2.264 178.015 175.800 -0.083 0.000 1.097 182 F CA -0.322 57.618 58.000 -0.100 0.000 1.294 182 F CB 0.296 39.211 39.000 -0.143 0.000 1.027 182 F HN 0.240 nan 8.300 nan 0.000 0.550 183 S N 0.755 116.478 115.700 0.037 0.000 2.359 183 S HA -0.272 4.212 4.470 0.024 0.000 0.224 183 S C 2.491 177.098 174.600 0.011 0.000 1.035 183 S CA 1.525 59.734 58.200 0.015 0.000 1.018 183 S CB -0.485 62.707 63.200 -0.013 0.000 0.876 183 S HN 0.446 nan 8.310 nan 0.000 0.448 184 A N 1.214 124.033 122.820 -0.001 0.000 1.902 184 A HA -0.034 4.300 4.320 0.024 0.000 0.217 184 A C 2.151 179.743 177.584 0.014 0.000 1.181 184 A CA 1.443 53.479 52.037 -0.001 0.000 0.623 184 A CB -0.727 18.264 19.000 -0.014 0.000 0.818 184 A HN 0.410 nan 8.150 nan 0.000 0.443 185 L N -0.097 121.149 121.223 0.038 0.000 2.046 185 L HA -0.087 4.267 4.340 0.024 0.000 0.208 185 L C 2.214 179.099 176.870 0.025 0.000 1.077 185 L CA 1.712 56.580 54.840 0.047 0.000 0.747 185 L CB -0.405 41.715 42.059 0.102 0.000 0.896 185 L HN 0.427 nan 8.230 nan 0.000 0.432 186 I N -1.183 119.403 120.570 0.027 0.000 2.226 186 I HA -0.294 3.891 4.170 0.024 0.000 0.245 186 I C 2.372 178.485 176.117 -0.007 0.000 1.100 186 I CA 1.353 62.650 61.300 -0.005 0.000 1.374 186 I CB -0.351 37.642 38.000 -0.010 0.000 1.057 186 I HN 0.211 nan 8.210 nan 0.000 0.413 187 S N 0.274 115.974 115.700 -0.000 0.000 2.382 187 S HA -0.225 4.259 4.470 0.024 0.000 0.228 187 S C 2.002 176.602 174.600 -0.001 0.000 1.027 187 S CA 1.322 59.520 58.200 -0.003 0.000 0.991 187 S CB -0.205 62.993 63.200 -0.003 0.000 0.823 187 S HN 0.356 nan 8.310 nan 0.000 0.469 188 K N 0.890 121.293 120.400 0.004 0.000 2.057 188 K HA -0.014 4.320 4.320 0.024 0.000 0.207 188 K C 2.147 178.750 176.600 0.006 0.000 1.049 188 K CA 1.194 57.486 56.287 0.007 0.000 0.931 188 K CB -0.179 32.328 32.500 0.012 0.000 0.714 188 K HN 0.313 nan 8.250 nan 0.000 0.440 189 M N 0.467 120.068 119.600 0.002 0.000 2.132 189 M HA -0.163 4.332 4.480 0.024 0.000 0.263 189 M C 2.331 178.628 176.300 -0.005 0.000 1.065 189 M CA 1.553 56.852 55.300 -0.002 0.000 1.122 189 M CB -0.198 32.393 32.600 -0.015 0.000 1.365 189 M HN 0.102 nan 8.290 nan 0.000 0.411 190 K N 0.578 120.973 120.400 -0.009 0.000 2.057 190 K HA -0.164 4.170 4.320 0.024 0.000 0.207 190 K C 1.850 178.448 176.600 -0.003 0.000 1.049 190 K CA 1.294 57.575 56.287 -0.009 0.000 0.931 190 K CB 0.019 32.512 32.500 -0.012 0.000 0.714 190 K HN 0.262 nan 8.250 nan 0.000 0.440 191 E N -0.278 119.922 120.200 -0.000 0.000 2.118 191 E HA -0.195 4.169 4.350 0.024 0.000 0.195 191 E C 1.576 178.180 176.600 0.006 0.000 0.992 191 E CA 1.275 57.677 56.400 0.003 0.000 0.804 191 E CB -0.045 29.658 29.700 0.005 0.000 0.741 191 E HN 0.424 nan 8.360 nan 0.000 0.458 192 A N -0.230 122.595 122.820 0.008 0.000 2.238 192 A HA 0.215 4.549 4.320 0.024 0.000 0.208 192 A C 1.575 179.166 177.584 0.012 0.000 1.177 192 A CA 0.959 53.003 52.037 0.012 0.000 0.804 192 A CB -0.105 18.906 19.000 0.017 0.000 0.823 192 A HN 0.324 nan 8.150 nan 0.000 0.482 193 G N -0.974 107.830 108.800 0.007 0.000 2.160 193 G HA2 -0.201 3.773 3.960 0.024 0.000 0.251 193 G HA3 -0.201 3.773 3.960 0.024 0.000 0.251 193 G C 0.205 175.107 174.900 0.004 0.000 1.008 193 G CA 0.151 45.255 45.100 0.006 0.000 0.724 193 G HN 0.750 nan 8.290 nan 0.000 0.514 194 V N 1.081 120.995 119.914 -0.000 0.000 2.599 194 V HA 0.349 4.483 4.120 0.024 0.000 0.300 194 V C 1.577 177.658 176.094 -0.022 0.000 1.034 194 V CA 1.443 63.739 62.300 -0.006 0.000 1.115 194 V CB 1.426 33.245 31.823 -0.008 0.000 0.934 194 V HN 1.036 nan 8.190 nan 0.000 0.485 195 S N 3.992 119.673 115.700 -0.031 0.000 2.632 195 S HA 0.371 4.855 4.470 0.024 0.000 0.237 195 S C 0.078 174.609 174.600 -0.115 0.000 1.037 195 S CA -0.250 57.916 58.200 -0.056 0.000 1.009 195 S CB 0.546 63.725 63.200 -0.035 0.000 0.974 195 S HN 0.392 nan 8.310 nan 0.000 0.544 196 I N 2.433 122.936 120.570 -0.112 0.000 2.499 196 I HA 0.500 4.685 4.170 0.024 0.000 0.288 196 I C -1.156 174.929 176.117 -0.055 0.000 1.048 196 I CA -0.999 60.207 61.300 -0.157 0.000 1.062 196 I CB 1.867 39.723 38.000 -0.240 0.000 1.238 196 I HN 0.188 nan 8.210 nan 0.000 0.426 197 I N 6.483 127.024 120.570 -0.049 0.000 2.328 197 I HA 0.233 4.418 4.170 0.024 0.000 0.287 197 I C -0.750 175.403 176.117 0.061 0.000 1.012 197 I CA -0.780 60.519 61.300 -0.001 0.000 1.195 197 I CB 1.236 39.195 38.000 -0.067 0.000 1.350 197 I HN 0.429 nan 8.210 nan 0.000 0.464 198 Y N 7.183 127.506 120.300 0.038 0.000 2.350 198 Y HA 0.210 4.774 4.550 0.024 0.000 0.340 198 Y C -0.696 175.281 175.900 0.128 0.000 1.006 198 Y CA -0.343 57.800 58.100 0.071 0.000 1.166 198 Y CB 0.962 39.456 38.460 0.058 0.000 1.168 198 Y HN 0.587 nan 8.280 nan 0.000 0.502 199 W N 7.867 128.724 121.300 -0.739 0.000 2.361 199 W HA 0.525 5.200 4.660 0.025 0.000 0.314 199 W C -0.969 175.226 176.519 -0.540 0.000 1.041 199 W CA -1.181 55.875 57.345 -0.481 0.000 1.241 199 W CB 1.490 30.729 29.460 -0.368 0.000 1.279 199 W HN 0.880 nan 8.180 nan 0.000 0.436 200 G N 3.705 111.944 108.800 -0.936 0.000 2.696 200 G HA2 0.509 4.483 3.960 0.024 0.000 0.329 200 G HA3 0.509 4.483 3.960 0.024 0.000 0.329 200 G C -0.106 173.975 174.900 -1.364 0.000 0.973 200 G CA 0.234 44.795 45.100 -0.897 0.000 1.257 200 G HN 0.806 nan 8.290 nan 0.000 0.456 201 G N 0.679 108.727 108.800 -1.253 0.000 2.335 201 G HA2 0.395 4.369 3.960 0.024 0.000 0.291 201 G HA3 0.395 4.369 3.960 0.024 0.000 0.291 201 G C -0.972 173.981 174.900 0.088 0.000 1.261 201 G CA -0.924 43.765 45.100 -0.684 0.000 0.871 201 G HN 0.547 nan 8.290 nan 0.000 0.491 202 L N -0.524 120.944 121.223 0.409 0.000 2.347 202 L HA 0.470 4.824 4.340 0.024 0.000 0.268 202 L C 1.886 178.978 176.870 0.371 0.000 1.019 202 L CA -0.570 54.467 54.840 0.328 0.000 0.806 202 L CB 1.519 43.679 42.059 0.169 0.000 1.339 202 L HN 0.985 nan 8.230 nan 0.000 0.463 203 H N -2.407 116.792 119.070 0.216 0.000 2.462 203 H HA -0.052 4.518 4.556 0.024 0.000 0.292 203 H C 1.428 176.783 175.328 0.046 0.000 1.049 203 H CA 1.438 57.570 56.048 0.140 0.000 1.334 203 H CB -0.308 29.578 29.762 0.206 0.000 1.404 203 H HN 0.536 nan 8.280 nan 0.000 0.544 204 T N 0.707 114.871 114.554 -0.650 0.000 2.643 204 T HA -0.133 4.231 4.350 0.024 0.000 0.264 204 T C 1.662 176.225 174.700 -0.228 0.000 1.045 204 T CA 1.754 63.584 62.100 -0.451 0.000 1.155 204 T CB -0.168 68.499 68.868 -0.335 0.000 0.863 204 T HN 0.399 nan 8.240 nan 0.000 0.420 205 E N 1.265 121.370 120.200 -0.158 0.000 2.106 205 E HA 0.067 4.432 4.350 0.024 0.000 0.192 205 E C 2.345 178.470 176.600 -0.792 0.000 0.984 205 E CA 0.985 57.205 56.400 -0.300 0.000 0.806 205 E CB -0.513 29.122 29.700 -0.108 0.000 0.750 205 E HN 0.476 nan 8.360 nan 0.000 0.458 206 A N 0.623 122.990 122.820 -0.754 0.000 1.883 206 A HA -0.112 4.223 4.320 0.024 0.000 0.217 206 A C 2.466 179.711 177.584 -0.564 0.000 1.186 206 A CA 1.879 53.398 52.037 -0.863 0.000 0.624 206 A CB -1.317 17.420 19.000 -0.439 0.000 0.822 206 A HN 0.365 nan 8.150 nan 0.000 0.444 207 G N -0.345 108.236 108.800 -0.365 0.000 2.422 207 G HA2 -0.143 3.832 3.960 0.024 0.000 0.218 207 G HA3 -0.143 3.832 3.960 0.024 0.000 0.218 207 G C 1.561 176.299 174.900 -0.269 0.000 1.146 207 G CA 1.032 45.964 45.100 -0.280 0.000 0.769 207 G HN 0.433 nan 8.290 nan 0.000 0.547 208 L N -0.047 121.016 121.223 -0.266 0.000 2.046 208 L HA -0.000 4.354 4.340 0.024 0.000 0.208 208 L C 2.833 179.531 176.870 -0.287 0.000 1.077 208 L CA 0.673 55.410 54.840 -0.171 0.000 0.747 208 L CB -0.327 41.751 42.059 0.030 0.000 0.896 208 L HN 0.186 nan 8.230 nan 0.000 0.432 209 I N -0.228 119.970 120.570 -0.619 0.000 2.179 209 I HA -0.317 3.868 4.170 0.024 0.000 0.242 209 I C 2.412 178.287 176.117 -0.402 0.000 1.088 209 I CA 1.500 62.394 61.300 -0.676 0.000 1.357 209 I CB -0.189 37.222 38.000 -0.980 0.000 1.051 209 I HN 0.151 nan 8.210 nan 0.000 0.409 210 I N 0.229 120.568 120.570 -0.384 0.000 2.163 210 I HA -0.329 3.856 4.170 0.024 0.000 0.243 210 I C 2.800 178.787 176.117 -0.217 0.000 1.085 210 I CA 1.447 62.573 61.300 -0.290 0.000 1.347 210 I CB -0.402 37.411 38.000 -0.311 0.000 1.044 210 I HN 0.173 nan 8.210 nan 0.000 0.408 211 R N 0.663 121.045 120.500 -0.197 0.000 2.073 211 R HA -0.199 4.156 4.340 0.024 0.000 0.234 211 R C 2.340 178.576 176.300 -0.107 0.000 1.134 211 R CA 1.627 57.644 56.100 -0.138 0.000 0.952 211 R CB -0.107 30.125 30.300 -0.114 0.000 0.850 211 R HN 0.422 nan 8.270 nan 0.000 0.433 212 Q N -0.540 119.198 119.800 -0.102 0.000 2.119 212 Q HA -0.081 4.274 4.340 0.024 0.000 0.201 212 Q C 2.116 178.072 176.000 -0.072 0.000 0.972 212 Q CA 1.377 57.143 55.803 -0.062 0.000 0.847 212 Q CB -0.043 28.689 28.738 -0.011 0.000 0.903 212 Q HN 0.413 nan 8.270 nan 0.000 0.433 213 A N 1.262 124.017 122.820 -0.109 0.000 1.908 213 A HA -0.171 4.164 4.320 0.024 0.000 0.218 213 A C 2.308 179.844 177.584 -0.081 0.000 1.181 213 A CA 1.699 53.677 52.037 -0.099 0.000 0.627 213 A CB -0.841 18.080 19.000 -0.132 0.000 0.818 213 A HN 0.403 nan 8.150 nan 0.000 0.445 214 A N -0.228 122.538 122.820 -0.090 0.000 1.902 214 A HA -0.198 4.137 4.320 0.024 0.000 0.217 214 A C 1.859 179.410 177.584 -0.054 0.000 1.181 214 A CA 2.190 54.182 52.037 -0.073 0.000 0.623 214 A CB -0.697 18.252 19.000 -0.085 0.000 0.818 214 A HN 0.542 nan 8.150 nan 0.000 0.443 215 D N -0.744 119.624 120.400 -0.053 0.000 2.178 215 D HA -0.115 4.539 4.640 0.024 0.000 0.202 215 D C 1.867 178.148 176.300 -0.032 0.000 0.974 215 D CA 1.248 55.225 54.000 -0.039 0.000 0.841 215 D CB -0.103 40.675 40.800 -0.036 0.000 0.953 215 D HN 0.588 nan 8.370 nan 0.000 0.478 216 Q N -1.149 118.630 119.800 -0.034 0.000 2.280 216 Q HA 0.297 4.651 4.340 0.024 0.000 0.201 216 Q C 0.928 176.913 176.000 -0.026 0.000 0.890 216 Q CA 0.369 56.156 55.803 -0.027 0.000 0.947 216 Q CB 0.959 29.683 28.738 -0.024 0.000 1.081 216 Q HN 0.296 nan 8.270 nan 0.000 0.502 217 G N 1.685 110.467 108.800 -0.030 0.000 2.160 217 G HA2 -0.251 3.723 3.960 0.024 0.000 0.244 217 G HA3 -0.251 3.723 3.960 0.024 0.000 0.244 217 G C -0.436 174.448 174.900 -0.028 0.000 1.022 217 G CA -0.074 45.011 45.100 -0.026 0.000 0.741 217 G HN 0.285 nan 8.290 nan 0.000 0.508 218 L N 0.658 121.858 121.223 -0.037 0.000 2.261 218 L HA 0.678 5.032 4.340 0.024 0.000 0.289 218 L C 0.567 177.410 176.870 -0.046 0.000 1.059 218 L CA -1.049 53.767 54.840 -0.040 0.000 0.816 218 L CB 0.814 42.844 42.059 -0.049 0.000 1.191 218 L HN 0.181 nan 8.230 nan 0.000 0.431 219 K N 4.883 125.262 120.400 -0.036 0.000 2.171 219 K HA 0.671 5.005 4.320 0.024 0.000 0.274 219 K C -1.013 175.560 176.600 -0.046 0.000 1.110 219 K CA 0.097 56.362 56.287 -0.037 0.000 0.952 219 K CB 0.066 32.554 32.500 -0.021 0.000 1.309 219 K HN 0.786 nan 8.250 nan 0.000 0.414 220 A N 3.849 126.630 122.820 -0.065 0.000 2.520 220 A HA 0.369 4.703 4.320 0.024 0.000 0.298 220 A C -1.442 176.082 177.584 -0.100 0.000 1.051 220 A CA -0.940 51.047 52.037 -0.083 0.000 0.690 220 A CB 1.213 20.163 19.000 -0.084 0.000 1.281 220 A HN 0.626 nan 8.150 nan 0.000 0.402 221 K N 2.146 122.474 120.400 -0.120 0.000 2.201 221 K HA 0.542 4.876 4.320 0.024 0.000 0.278 221 K C -1.132 175.394 176.600 -0.124 0.000 1.027 221 K CA -0.444 55.773 56.287 -0.117 0.000 0.909 221 K CB 0.863 33.285 32.500 -0.131 0.000 1.062 221 K HN 0.702 nan 8.250 nan 0.000 0.465 222 L N 5.054 126.207 121.223 -0.117 0.000 2.305 222 L HA 0.324 4.679 4.340 0.024 0.000 0.281 222 L C -1.203 175.631 176.870 -0.059 0.000 1.085 222 L CA -0.522 54.248 54.840 -0.116 0.000 0.813 222 L CB 1.278 43.225 42.059 -0.187 0.000 1.157 222 L HN 0.357 nan 8.230 nan 0.000 0.436 223 V N 4.749 124.646 119.914 -0.028 0.000 2.487 223 V HA 0.640 4.775 4.120 0.024 0.000 0.298 223 V C -0.171 175.830 176.094 -0.154 0.000 1.028 223 V CA -0.261 62.059 62.300 0.034 0.000 0.860 223 V CB 1.397 33.348 31.823 0.213 0.000 0.991 223 V HN 0.894 nan 8.190 nan 0.000 0.427 224 S N 2.467 118.107 115.700 -0.099 0.000 2.998 224 S HA 0.922 5.406 4.470 0.024 0.000 0.321 224 S C 0.098 174.681 174.600 -0.028 0.000 1.171 224 S CA 0.254 58.318 58.200 -0.227 0.000 0.882 224 S CB 1.732 64.930 63.200 -0.002 0.000 1.301 224 S HN 1.013 nan 8.310 nan 0.000 0.629 225 G N 0.136 108.943 108.800 0.012 0.000 3.211 225 G HA2 0.309 4.284 3.960 0.024 0.000 0.167 225 G HA3 0.309 4.284 3.960 0.024 0.000 0.167 225 G C -0.003 175.001 174.900 0.174 0.000 1.212 225 G CA 0.371 45.539 45.100 0.113 0.000 0.928 225 G HN 0.752 nan 8.290 nan 0.000 0.607 226 D N -0.116 120.432 120.400 0.248 0.000 2.310 226 D HA -0.037 4.618 4.640 0.024 0.000 0.212 226 D C 1.949 178.364 176.300 0.191 0.000 0.965 226 D CA 1.072 55.255 54.000 0.306 0.000 0.879 226 D CB -0.500 40.594 40.800 0.490 0.000 0.921 226 D HN 0.448 nan 8.370 nan 0.000 0.510 227 G N 1.704 110.614 108.800 0.183 0.000 2.559 227 G HA2 -0.094 3.881 3.960 0.024 0.000 0.216 227 G HA3 -0.094 3.881 3.960 0.024 0.000 0.216 227 G C 1.727 176.742 174.900 0.191 0.000 1.126 227 G CA 0.682 45.830 45.100 0.080 0.000 0.778 227 G HN 0.573 nan 8.290 nan 0.000 0.543 228 I N -0.912 119.793 120.570 0.225 0.000 3.976 228 I HA 0.298 4.482 4.170 0.024 0.000 0.337 228 I C 0.692 176.978 176.117 0.283 0.000 1.359 228 I CA -0.413 61.051 61.300 0.274 0.000 1.098 228 I CB 0.790 38.885 38.000 0.158 0.000 1.027 228 I HN -0.095 nan 8.210 nan 0.000 0.394 229 V N 0.011 119.997 119.914 0.119 0.000 1.973 229 V HA 0.434 4.569 4.120 0.024 0.000 0.255 229 V C 0.155 176.153 176.094 -0.160 0.000 1.605 229 V CA 0.092 62.185 62.300 -0.345 0.000 1.542 229 V CB -1.440 29.626 31.823 -1.262 0.000 1.504 229 V HN 0.409 nan 8.190 nan 0.000 0.505 230 S N 2.234 117.956 115.700 0.038 0.000 2.536 230 S HA 0.325 4.810 4.470 0.024 0.000 0.271 230 S C 0.857 175.522 174.600 0.109 0.000 1.134 230 S CA -0.324 57.771 58.200 -0.174 0.000 0.897 230 S CB 1.825 64.628 63.200 -0.661 0.000 1.094 230 S HN 0.689 nan 8.310 nan 0.000 0.473 231 N N 2.031 120.756 118.700 0.042 0.000 2.247 231 N HA -0.170 4.584 4.740 0.024 0.000 0.189 231 N C 0.751 176.299 175.510 0.064 0.000 1.009 231 N CA 1.454 54.559 53.050 0.093 0.000 0.872 231 N CB -0.009 38.469 38.487 -0.015 0.000 0.980 231 N HN 0.619 nan 8.380 nan 0.000 0.436 232 E N 0.956 121.131 120.200 -0.041 0.000 2.265 232 E HA -0.154 4.210 4.350 0.024 0.000 0.196 232 E C 1.954 178.606 176.600 0.087 0.000 0.996 232 E CA 0.198 56.600 56.400 0.003 0.000 0.832 232 E CB -0.356 29.318 29.700 -0.043 0.000 0.756 232 E HN 0.418 nan 8.360 nan 0.000 0.491 233 L N 0.997 122.257 121.223 0.061 0.000 2.012 233 L HA -0.160 4.194 4.340 0.024 0.000 0.210 233 L C 2.212 179.004 176.870 -0.130 0.000 1.073 233 L CA 2.184 57.002 54.840 -0.037 0.000 0.748 233 L CB -0.614 41.285 42.059 -0.267 0.000 0.891 233 L HN 0.068 nan 8.230 nan 0.000 0.431 234 A N -1.626 121.160 122.820 -0.057 0.000 1.933 234 A HA -0.174 4.160 4.320 0.024 0.000 0.218 234 A C 2.375 179.968 177.584 0.016 0.000 1.175 234 A CA 1.891 53.929 52.037 0.002 0.000 0.628 234 A CB -0.900 18.238 19.000 0.229 0.000 0.814 234 A HN 0.536 nan 8.150 nan 0.000 0.444 235 S N -0.309 115.414 115.700 0.038 0.000 2.382 235 S HA -0.080 4.404 4.470 0.024 0.000 0.228 235 S C 1.760 176.366 174.600 0.009 0.000 1.027 235 S CA 1.458 59.678 58.200 0.033 0.000 0.991 235 S CB -0.398 62.827 63.200 0.041 0.000 0.823 235 S HN 0.566 nan 8.310 nan 0.000 0.469 236 I N 1.092 121.661 120.570 -0.003 0.000 2.277 236 I HA -0.058 4.126 4.170 0.024 0.000 0.243 236 I C 2.598 178.672 176.117 -0.071 0.000 1.094 236 I CA 0.989 62.273 61.300 -0.027 0.000 1.393 236 I CB -0.367 37.616 38.000 -0.028 0.000 1.078 236 I HN 0.251 nan 8.210 nan 0.000 0.417 237 A N 0.458 123.209 122.820 -0.115 0.000 2.016 237 A HA 0.280 4.614 4.320 0.024 0.000 0.217 237 A C 1.564 179.064 177.584 -0.139 0.000 1.162 237 A CA 1.055 52.994 52.037 -0.164 0.000 0.662 237 A CB -0.850 17.998 19.000 -0.254 0.000 0.812 237 A HN 0.530 nan 8.150 nan 0.000 0.450 238 G N -0.527 108.213 108.800 -0.099 0.000 2.598 238 G HA2 -0.277 3.698 3.960 0.024 0.000 0.244 238 G HA3 -0.277 3.698 3.960 0.024 0.000 0.244 238 G C 0.110 174.923 174.900 -0.145 0.000 1.302 238 G CA 0.232 45.291 45.100 -0.068 0.000 0.903 238 G HN 0.202 nan 8.290 nan 0.000 0.575 239 D N 0.576 120.912 120.400 -0.105 0.000 2.310 239 D HA 0.161 4.816 4.640 0.024 0.000 0.212 239 D C 2.584 178.674 176.300 -0.350 0.000 0.965 239 D CA 1.572 55.443 54.000 -0.215 0.000 0.879 239 D CB -0.555 40.264 40.800 0.032 0.000 0.921 239 D HN 0.880 nan 8.370 nan 0.000 0.510 240 A N 0.475 123.152 122.820 -0.239 0.000 2.125 240 A HA -0.109 4.225 4.320 0.024 0.000 0.219 240 A C 2.281 179.686 177.584 -0.298 0.000 1.156 240 A CA 0.584 52.488 52.037 -0.222 0.000 0.671 240 A CB -0.546 18.354 19.000 -0.167 0.000 0.794 240 A HN 0.200 nan 8.150 nan 0.000 0.459 241 V N 0.401 120.070 119.914 -0.409 0.000 2.594 241 V HA -0.149 3.985 4.120 0.024 0.000 0.253 241 V C 1.122 176.988 176.094 -0.380 0.000 1.069 241 V CA 1.505 63.536 62.300 -0.448 0.000 1.082 241 V CB -0.604 30.919 31.823 -0.498 0.000 0.680 241 V HN 0.732 nan 8.190 nan 0.000 0.469 242 E N -0.512 119.377 120.200 -0.519 0.000 2.529 242 E HA 0.246 4.611 4.350 0.024 0.000 0.259 242 E C 1.166 177.752 176.600 -0.023 0.000 0.966 242 E CA 0.761 57.019 56.400 -0.238 0.000 0.937 242 E CB 0.037 29.637 29.700 -0.165 0.000 0.923 242 E HN 0.548 nan 8.360 nan 0.000 0.468 243 G N 3.234 112.108 108.800 0.123 0.000 2.217 243 G HA2 -0.269 3.705 3.960 0.024 0.000 0.246 243 G HA3 -0.269 3.705 3.960 0.024 0.000 0.246 243 G C 0.446 175.425 174.900 0.131 0.000 0.990 243 G CA 0.190 45.368 45.100 0.130 0.000 0.627 243 G HN 0.649 nan 8.290 nan 0.000 0.522 244 T N 1.740 116.346 114.554 0.087 0.000 2.946 244 T HA 0.449 4.814 4.350 0.024 0.000 0.311 244 T C 0.556 175.418 174.700 0.270 0.000 1.063 244 T CA 0.522 62.652 62.100 0.050 0.000 1.139 244 T CB 0.876 69.603 68.868 -0.234 0.000 0.994 244 T HN 0.418 nan 8.240 nan 0.000 0.547 245 L N 3.908 125.252 121.223 0.201 0.000 2.342 245 L HA 0.665 5.020 4.340 0.024 0.000 0.271 245 L C 0.165 177.169 176.870 0.223 0.000 1.008 245 L CA -1.045 53.934 54.840 0.232 0.000 0.818 245 L CB 1.526 43.658 42.059 0.121 0.000 1.296 245 L HN 0.765 nan 8.230 nan 0.000 0.427 246 N N -0.644 118.214 118.700 0.262 0.000 2.598 246 N HA 0.269 5.024 4.740 0.024 0.000 0.263 246 N C -1.195 174.478 175.510 0.271 0.000 1.254 246 N CA -0.647 52.541 53.050 0.229 0.000 0.863 246 N CB 2.037 40.675 38.487 0.250 0.000 1.586 246 N HN 0.496 nan 8.380 nan 0.000 0.491 247 T N -1.318 113.384 114.554 0.247 0.000 2.910 247 T HA 0.678 5.042 4.350 0.024 0.000 0.293 247 T C -0.447 174.540 174.700 0.478 0.000 1.015 247 T CA -0.287 62.019 62.100 0.345 0.000 1.094 247 T CB 0.627 69.623 68.868 0.213 0.000 0.968 247 T HN 0.498 nan 8.240 nan 0.000 0.521 248 F N -0.429 119.783 119.950 0.436 0.000 2.741 248 F HA 0.591 5.134 4.527 0.025 0.000 0.311 248 F C 0.262 176.253 175.800 0.319 0.000 1.149 248 F CA -0.573 57.596 58.000 0.280 0.000 0.930 248 F CB 0.831 39.684 39.000 -0.245 0.000 1.312 248 F HN 0.984 nan 8.300 nan 0.000 0.450 249 G N 1.815 110.137 108.800 -0.796 0.000 2.570 249 G HA2 0.434 4.408 3.960 0.024 0.000 0.276 249 G HA3 0.434 4.408 3.960 0.024 0.000 0.276 249 G C -2.746 172.082 174.900 -0.120 0.000 1.346 249 G CA -1.282 43.463 45.100 -0.591 0.000 1.034 249 G HN 0.432 nan 8.290 nan 0.000 0.512 250 P HA 0.040 nan 4.420 nan 0.000 0.265 250 P C -0.548 176.912 177.300 0.266 0.000 1.187 250 P CA 0.110 63.292 63.100 0.138 0.000 0.766 250 P CB 0.527 32.249 31.700 0.037 0.000 0.820 251 D N 4.407 125.025 120.400 0.363 0.000 2.393 251 D HA 0.098 4.753 4.640 0.024 0.000 0.232 251 D C -1.548 174.862 176.300 0.184 0.000 1.192 251 D CA -2.200 52.020 54.000 0.366 0.000 0.882 251 D CB 0.454 41.474 40.800 0.366 0.000 1.038 251 D HN 0.147 nan 8.370 nan 0.000 0.499 252 P HA -0.070 nan 4.420 nan 0.000 0.229 252 P C 1.200 178.505 177.300 0.009 0.000 1.160 252 P CA 0.780 63.887 63.100 0.012 0.000 0.777 252 P CB -0.107 31.540 31.700 -0.088 0.000 0.814 253 T N -3.100 111.472 114.554 0.030 0.000 3.007 253 T HA -0.017 4.347 4.350 0.024 0.000 0.270 253 T C 1.558 176.254 174.700 -0.007 0.000 1.107 253 T CA 0.734 62.830 62.100 -0.006 0.000 1.118 253 T CB -1.033 67.816 68.868 -0.031 0.000 0.889 253 T HN 0.089 nan 8.240 nan 0.000 0.506 254 L N -0.518 120.712 121.223 0.012 0.000 2.567 254 L HA 0.300 4.655 4.340 0.024 0.000 0.225 254 L C 1.214 178.085 176.870 0.001 0.000 1.119 254 L CA -0.312 54.532 54.840 0.007 0.000 0.871 254 L CB -0.153 41.920 42.059 0.025 0.000 1.036 254 L HN 0.053 nan 8.230 nan 0.000 0.459 255 R N 1.152 121.651 120.500 -0.002 0.000 2.489 255 R HA 0.044 4.399 4.340 0.024 0.000 0.287 255 R C -1.421 174.871 176.300 -0.013 0.000 1.053 255 R CA -1.350 54.744 56.100 -0.010 0.000 1.036 255 R CB 0.311 30.599 30.300 -0.021 0.000 0.966 255 R HN -0.133 nan 8.270 nan 0.000 0.432 256 P HA -0.151 nan 4.420 nan 0.000 0.218 256 P C 0.266 177.559 177.300 -0.012 0.000 1.148 256 P CA 1.143 64.236 63.100 -0.011 0.000 0.822 256 P CB 0.308 32.002 31.700 -0.010 0.000 0.784 257 E N -0.827 119.365 120.200 -0.013 0.000 2.265 257 E HA -0.118 4.247 4.350 0.024 0.000 0.196 257 E C 1.168 177.757 176.600 -0.019 0.000 0.996 257 E CA 0.805 57.197 56.400 -0.013 0.000 0.832 257 E CB -0.693 29.000 29.700 -0.011 0.000 0.756 257 E HN 0.265 nan 8.360 nan 0.000 0.491 258 N N -0.022 118.664 118.700 -0.025 0.000 2.270 258 N HA 0.007 4.762 4.740 0.024 0.000 0.198 258 N C 1.023 176.521 175.510 -0.019 0.000 1.117 258 N CA 0.114 53.143 53.050 -0.035 0.000 0.845 258 N CB 0.311 38.771 38.487 -0.046 0.000 0.980 258 N HN 0.128 nan 8.380 nan 0.000 0.486 259 K N 1.461 121.853 120.400 -0.014 0.000 2.032 259 K HA -0.171 4.164 4.320 0.024 0.000 0.209 259 K C 0.958 177.557 176.600 -0.002 0.000 1.048 259 K CA 1.551 57.833 56.287 -0.008 0.000 0.927 259 K CB 0.284 32.778 32.500 -0.009 0.000 0.712 259 K HN -0.066 nan 8.250 nan 0.000 0.441 260 E N 0.738 120.934 120.200 -0.007 0.000 2.106 260 E HA -0.156 4.208 4.350 0.024 0.000 0.192 260 E C 1.736 178.331 176.600 -0.009 0.000 0.984 260 E CA 0.710 57.105 56.400 -0.008 0.000 0.806 260 E CB -0.212 29.481 29.700 -0.012 0.000 0.750 260 E HN 0.212 nan 8.360 nan 0.000 0.458 261 L N 0.184 121.397 121.223 -0.017 0.000 2.017 261 L HA -0.141 4.213 4.340 0.024 0.000 0.208 261 L C 2.009 178.946 176.870 0.111 0.000 1.073 261 L CA 1.443 56.268 54.840 -0.024 0.000 0.745 261 L CB -0.463 41.541 42.059 -0.092 0.000 0.894 261 L HN 0.020 nan 8.230 nan 0.000 0.432 262 V N -0.255 119.731 119.914 0.121 0.000 2.343 262 V HA -0.283 3.852 4.120 0.024 0.000 0.247 262 V C 2.509 178.690 176.094 0.145 0.000 1.051 262 V CA 1.978 64.382 62.300 0.174 0.000 1.036 262 V CB -0.666 31.191 31.823 0.058 0.000 0.654 262 V HN 0.504 nan 8.190 nan 0.000 0.451 263 E N -0.086 120.155 120.200 0.068 0.000 2.118 263 E HA -0.282 4.083 4.350 0.024 0.000 0.195 263 E C 2.278 178.907 176.600 0.048 0.000 0.992 263 E CA 1.433 57.860 56.400 0.045 0.000 0.804 263 E CB -0.151 29.559 29.700 0.015 0.000 0.741 263 E HN 0.540 nan 8.360 nan 0.000 0.458 264 K N 0.281 120.694 120.400 0.022 0.000 2.057 264 K HA -0.151 4.184 4.320 0.024 0.000 0.206 264 K C 1.834 178.421 176.600 -0.021 0.000 1.050 264 K CA 1.099 57.361 56.287 -0.042 0.000 0.935 264 K CB -0.110 32.310 32.500 -0.134 0.000 0.715 264 K HN -0.004 nan 8.250 nan 0.000 0.439 265 F N 1.674 121.653 119.950 0.047 0.000 2.095 265 F HA -0.169 4.372 4.527 0.023 0.000 0.298 265 F C 2.187 178.046 175.800 0.098 0.000 1.104 265 F CA 1.600 59.663 58.000 0.105 0.000 1.232 265 F CB -0.118 38.972 39.000 0.149 0.000 0.987 265 F HN -0.001 nan 8.300 nan 0.000 0.475 266 K N -0.228 120.314 120.400 0.236 0.000 2.097 266 K HA -0.075 4.260 4.320 0.024 0.000 0.205 266 K C 2.185 178.840 176.600 0.092 0.000 1.050 266 K CA 1.082 57.446 56.287 0.127 0.000 0.938 266 K CB -0.453 32.084 32.500 0.062 0.000 0.718 266 K HN 0.218 nan 8.250 nan 0.000 0.442 267 A N 1.066 123.929 122.820 0.071 0.000 2.121 267 A HA -0.010 4.324 4.320 0.024 0.000 0.218 267 A C 2.010 179.624 177.584 0.050 0.000 1.154 267 A CA 1.519 53.582 52.037 0.042 0.000 0.679 267 A CB -0.314 18.697 19.000 0.018 0.000 0.795 267 A HN 0.303 nan 8.150 nan 0.000 0.458 268 A N -1.933 120.936 122.820 0.081 0.000 2.387 268 A HA 0.462 4.797 4.320 0.024 0.000 0.234 268 A C 1.541 179.208 177.584 0.138 0.000 1.253 268 A CA 0.932 53.023 52.037 0.089 0.000 0.894 268 A CB -0.664 18.381 19.000 0.075 0.000 0.963 268 A HN 1.763 nan 8.150 nan 0.000 0.508 269 G N -1.612 107.274 108.800 0.144 0.000 2.137 269 G HA2 -0.242 3.733 3.960 0.024 0.000 0.237 269 G HA3 -0.242 3.733 3.960 0.024 0.000 0.237 269 G C -0.183 174.855 174.900 0.229 0.000 1.002 269 G CA 0.344 45.530 45.100 0.143 0.000 0.702 269 G HN 0.802 nan 8.290 nan 0.000 0.515 270 F N 0.721 120.728 119.950 0.095 0.000 2.529 270 F HA 0.685 5.227 4.527 0.024 0.000 0.320 270 F C -0.261 175.570 175.800 0.050 0.000 1.118 270 F CA -2.076 55.974 58.000 0.084 0.000 0.915 270 F CB 1.780 40.869 39.000 0.148 0.000 1.161 270 F HN 0.002 nan 8.300 nan 0.000 0.445 271 N N 7.023 125.282 118.700 -0.735 0.000 2.415 271 N HA 0.333 5.087 4.740 0.024 0.000 0.246 271 N C -2.484 172.535 175.510 -0.818 0.000 1.078 271 N CA -2.252 50.448 53.050 -0.584 0.000 0.942 271 N CB 0.910 39.125 38.487 -0.453 0.000 1.140 271 N HN 0.219 nan 8.380 nan 0.000 0.501 272 P HA 0.069 nan 4.420 nan 0.000 0.220 272 P C -0.628 176.523 177.300 -0.248 0.000 1.778 272 P CA -0.146 62.712 63.100 -0.403 0.000 0.912 272 P CB -0.694 30.599 31.700 -0.679 0.000 1.861 273 E N 0.199 120.249 120.200 -0.250 0.000 2.392 273 E HA 0.417 4.781 4.350 0.024 0.000 0.256 273 E C 0.639 177.219 176.600 -0.034 0.000 1.145 273 E CA -0.461 55.859 56.400 -0.134 0.000 0.929 273 E CB 0.499 30.102 29.700 -0.161 0.000 0.998 273 E HN 0.121 nan 8.360 nan 0.000 0.442 274 A N 1.335 124.157 122.820 0.003 0.000 5.150 274 A HA -0.349 3.985 4.320 0.024 0.000 0.324 274 A C 1.068 178.763 177.584 0.186 0.000 1.862 274 A CA 1.715 53.669 52.037 -0.139 0.000 0.710 274 A CB -2.084 16.691 19.000 -0.374 0.000 1.367 274 A HN 0.819 nan 8.150 nan 0.000 0.380 275 Y N 1.765 122.232 120.300 0.278 0.000 2.578 275 Y HA 0.073 4.637 4.550 0.024 0.000 0.297 275 Y C 2.806 178.905 175.900 0.332 0.000 1.176 275 Y CA 1.477 59.797 58.100 0.367 0.000 1.315 275 Y CB -0.594 38.029 38.460 0.272 0.000 1.031 275 Y HN 0.607 nan 8.280 nan 0.000 0.524 276 T N 0.248 115.001 114.554 0.332 0.000 2.635 276 T HA -0.226 4.139 4.350 0.024 0.000 0.267 276 T C 1.913 176.742 174.700 0.214 0.000 1.040 276 T CA 1.576 63.796 62.100 0.201 0.000 1.156 276 T CB -0.442 68.436 68.868 0.016 0.000 0.863 276 T HN 0.312 nan 8.240 nan 0.000 0.430 277 L N -0.812 120.524 121.223 0.187 0.000 2.418 277 L HA 0.082 4.437 4.340 0.024 0.000 0.218 277 L C 2.146 179.118 176.870 0.170 0.000 1.125 277 L CA 0.696 55.623 54.840 0.145 0.000 0.835 277 L CB -0.470 41.584 42.059 -0.008 0.000 0.953 277 L HN 0.285 nan 8.230 nan 0.000 0.454 278 Y N -0.814 119.625 120.300 0.230 0.000 2.242 278 Y HA -0.236 4.328 4.550 0.024 0.000 0.291 278 Y C 3.029 179.064 175.900 0.226 0.000 1.137 278 Y CA 1.664 59.911 58.100 0.245 0.000 1.181 278 Y CB -0.162 38.515 38.460 0.361 0.000 0.989 278 Y HN 0.108 nan 8.280 nan 0.000 0.527 279 S N -0.971 114.952 115.700 0.372 0.000 2.371 279 S HA -0.232 4.252 4.470 0.024 0.000 0.224 279 S C 1.963 176.687 174.600 0.208 0.000 1.029 279 S CA 0.843 59.189 58.200 0.243 0.000 0.978 279 S CB -0.664 62.660 63.200 0.207 0.000 0.833 279 S HN 0.539 nan 8.310 nan 0.000 0.466 280 Y N 2.055 122.436 120.300 0.135 0.000 2.114 280 Y HA -0.211 4.354 4.550 0.025 0.000 0.282 280 Y C 2.434 178.377 175.900 0.072 0.000 1.165 280 Y CA 1.815 59.985 58.100 0.117 0.000 1.148 280 Y CB -0.715 37.846 38.460 0.168 0.000 0.972 280 Y HN 0.350 nan 8.280 nan 0.000 0.504 281 A N 0.078 123.069 122.820 0.285 0.000 1.972 281 A HA -0.107 4.228 4.320 0.024 0.000 0.219 281 A C 2.364 180.010 177.584 0.103 0.000 1.169 281 A CA 1.599 53.740 52.037 0.173 0.000 0.635 281 A CB -1.405 17.661 19.000 0.109 0.000 0.810 281 A HN 0.609 nan 8.150 nan 0.000 0.446 282 A N -0.888 122.000 122.820 0.113 0.000 1.902 282 A HA -0.147 4.188 4.320 0.024 0.000 0.217 282 A C 2.161 179.718 177.584 -0.045 0.000 1.181 282 A CA 2.225 54.306 52.037 0.074 0.000 0.623 282 A CB -0.480 18.576 19.000 0.093 0.000 0.818 282 A HN 0.531 nan 8.150 nan 0.000 0.443 283 M N -0.162 119.384 119.600 -0.091 0.000 2.117 283 M HA -0.184 4.310 4.480 0.024 0.000 0.262 283 M C 2.129 178.301 176.300 -0.215 0.000 1.065 283 M CA 1.923 57.110 55.300 -0.188 0.000 1.114 283 M CB -0.538 31.922 32.600 -0.235 0.000 1.361 283 M HN 0.532 nan 8.290 nan 0.000 0.408 284 Q N -0.781 118.917 119.800 -0.169 0.000 2.124 284 Q HA -0.098 4.257 4.340 0.024 0.000 0.202 284 Q C 2.111 178.036 176.000 -0.125 0.000 0.977 284 Q CA 1.529 57.257 55.803 -0.125 0.000 0.850 284 Q CB -0.401 28.324 28.738 -0.021 0.000 0.901 284 Q HN 0.686 nan 8.270 nan 0.000 0.429 285 A N 1.012 123.773 122.820 -0.098 0.000 1.902 285 A HA -0.177 4.158 4.320 0.024 0.000 0.217 285 A C 2.043 179.375 177.584 -0.421 0.000 1.181 285 A CA 1.117 53.053 52.037 -0.168 0.000 0.623 285 A CB -0.622 18.407 19.000 0.048 0.000 0.818 285 A HN 0.294 nan 8.150 nan 0.000 0.443 286 I N -0.152 120.186 120.570 -0.387 0.000 2.163 286 I HA -0.326 3.859 4.170 0.024 0.000 0.243 286 I C 2.994 178.815 176.117 -0.494 0.000 1.085 286 I CA 1.234 62.221 61.300 -0.522 0.000 1.347 286 I CB -0.377 37.252 38.000 -0.619 0.000 1.044 286 I HN 0.365 nan 8.210 nan 0.000 0.408 287 A N 0.817 123.410 122.820 -0.379 0.000 1.902 287 A HA -0.132 4.202 4.320 0.024 0.000 0.217 287 A C 2.437 179.876 177.584 -0.241 0.000 1.181 287 A CA 1.973 53.839 52.037 -0.284 0.000 0.623 287 A CB -1.454 17.421 19.000 -0.208 0.000 0.818 287 A HN 0.478 nan 8.150 nan 0.000 0.443 288 G N -0.684 107.956 108.800 -0.267 0.000 2.402 288 G HA2 0.044 4.019 3.960 0.024 0.000 0.216 288 G HA3 0.044 4.019 3.960 0.024 0.000 0.216 288 G C 1.730 176.418 174.900 -0.353 0.000 1.162 288 G CA 1.361 46.356 45.100 -0.176 0.000 0.777 288 G HN 0.792 nan 8.290 nan 0.000 0.539 289 A N 1.108 123.427 122.820 -0.834 0.000 1.930 289 A HA 0.331 4.666 4.320 0.024 0.000 0.217 289 A C 2.783 180.238 177.584 -0.215 0.000 1.175 289 A CA 2.065 53.725 52.037 -0.627 0.000 0.627 289 A CB -0.680 17.890 19.000 -0.717 0.000 0.815 289 A HN 0.728 nan 8.150 nan 0.000 0.443 290 A N -0.185 122.498 122.820 -0.230 0.000 1.933 290 A HA -0.159 4.176 4.320 0.024 0.000 0.218 290 A C 2.121 179.671 177.584 -0.056 0.000 1.175 290 A CA 1.944 53.908 52.037 -0.122 0.000 0.628 290 A CB -0.426 18.475 19.000 -0.166 0.000 0.814 290 A HN 0.546 nan 8.150 nan 0.000 0.444 291 K N -0.343 120.026 120.400 -0.052 0.000 2.057 291 K HA -0.072 4.263 4.320 0.024 0.000 0.207 291 K C 2.112 178.740 176.600 0.047 0.000 1.049 291 K CA 1.178 57.466 56.287 0.002 0.000 0.931 291 K CB -0.297 32.212 32.500 0.014 0.000 0.714 291 K HN 0.372 nan 8.250 nan 0.000 0.440 292 A N 0.706 123.586 122.820 0.099 0.000 1.969 292 A HA -0.020 4.314 4.320 0.024 0.000 0.218 292 A C 2.185 179.823 177.584 0.090 0.000 1.169 292 A CA 1.612 53.731 52.037 0.137 0.000 0.635 292 A CB -0.512 18.658 19.000 0.283 0.000 0.810 292 A HN 0.447 nan 8.150 nan 0.000 0.445 293 A N -1.560 121.298 122.820 0.064 0.000 2.119 293 A HA 0.379 4.713 4.320 0.024 0.000 0.216 293 A C 1.910 179.514 177.584 0.034 0.000 1.152 293 A CA 1.276 53.343 52.037 0.049 0.000 0.708 293 A CB -0.993 18.030 19.000 0.038 0.000 0.805 293 A HN 1.858 nan 8.150 nan 0.000 0.460 294 G N -1.082 107.734 108.800 0.026 0.000 2.225 294 G HA2 -0.121 3.854 3.960 0.024 0.000 0.267 294 G HA3 -0.121 3.854 3.960 0.024 0.000 0.267 294 G C 0.152 175.062 174.900 0.015 0.000 1.024 294 G CA 0.917 46.028 45.100 0.018 0.000 0.784 294 G HN 1.569 nan 8.290 nan 0.000 0.507 295 S N -2.237 113.473 115.700 0.017 0.000 2.537 295 S HA 0.555 5.039 4.470 0.024 0.000 0.271 295 S C 0.521 175.145 174.600 0.041 0.000 1.148 295 S CA 0.405 58.621 58.200 0.026 0.000 0.868 295 S CB 1.690 64.908 63.200 0.029 0.000 1.115 295 S HN 1.565 nan 8.310 nan 0.000 0.461 296 V N 0.716 120.670 119.914 0.065 0.000 3.483 296 V HA 0.492 4.627 4.120 0.024 0.000 0.301 296 V C 0.537 176.761 176.094 0.216 0.000 1.389 296 V CA -0.003 62.384 62.300 0.145 0.000 1.101 296 V CB -0.445 31.452 31.823 0.122 0.000 0.971 296 V HN 0.836 nan 8.190 nan 0.000 0.434 297 E N 2.065 122.329 120.200 0.107 0.000 2.351 297 E HA 0.134 4.499 4.350 0.024 0.000 0.266 297 E C -1.513 175.126 176.600 0.065 0.000 1.031 297 E CA -1.510 54.916 56.400 0.044 0.000 0.911 297 E CB 1.472 31.172 29.700 0.001 0.000 0.986 297 E HN 0.230 nan 8.360 nan 0.000 0.446 298 P HA -0.192 nan 4.420 nan 0.000 0.216 298 P C 0.338 177.758 177.300 0.200 0.000 1.153 298 P CA 1.329 64.410 63.100 -0.030 0.000 0.858 298 P CB 0.266 31.855 31.700 -0.186 0.000 0.789 299 E N -0.488 119.715 120.200 0.005 0.000 2.106 299 E HA -0.141 4.223 4.350 0.024 0.000 0.192 299 E C 1.837 178.461 176.600 0.040 0.000 0.984 299 E CA 1.155 57.495 56.400 -0.100 0.000 0.806 299 E CB -0.477 28.982 29.700 -0.403 0.000 0.750 299 E HN 0.290 nan 8.360 nan 0.000 0.458 300 K N -0.009 120.411 120.400 0.034 0.000 2.167 300 K HA -0.013 4.321 4.320 0.024 0.000 0.203 300 K C 2.021 178.668 176.600 0.078 0.000 1.052 300 K CA 0.833 57.150 56.287 0.050 0.000 0.956 300 K CB 0.072 32.591 32.500 0.032 0.000 0.735 300 K HN -0.009 nan 8.250 nan 0.000 0.451 301 V N 1.565 121.543 119.914 0.107 0.000 2.358 301 V HA -0.241 3.893 4.120 0.024 0.000 0.246 301 V C 2.367 178.460 176.094 -0.001 0.000 1.047 301 V CA 1.999 64.334 62.300 0.059 0.000 1.035 301 V CB -0.659 31.263 31.823 0.164 0.000 0.658 301 V HN 0.323 nan 8.190 nan 0.000 0.452 302 A N -0.087 122.808 122.820 0.124 0.000 1.883 302 A HA -0.270 4.064 4.320 0.024 0.000 0.217 302 A C 2.174 179.901 177.584 0.239 0.000 1.186 302 A CA 2.045 54.208 52.037 0.210 0.000 0.624 302 A CB -0.501 18.845 19.000 0.578 0.000 0.822 302 A HN 0.631 nan 8.150 nan 0.000 0.444 303 E N -0.309 120.008 120.200 0.195 0.000 2.077 303 E HA -0.130 4.235 4.350 0.024 0.000 0.193 303 E C 2.309 179.003 176.600 0.156 0.000 0.989 303 E CA 1.020 57.520 56.400 0.167 0.000 0.800 303 E CB -0.311 29.458 29.700 0.115 0.000 0.746 303 E HN 0.627 nan 8.360 nan 0.000 0.452 304 A N 1.144 124.037 122.820 0.122 0.000 1.930 304 A HA -0.138 4.196 4.320 0.024 0.000 0.217 304 A C 2.190 179.931 177.584 0.261 0.000 1.175 304 A CA 0.929 53.066 52.037 0.166 0.000 0.627 304 A CB -0.596 18.477 19.000 0.121 0.000 0.815 304 A HN 0.131 nan 8.150 nan 0.000 0.443 305 L N -0.755 120.516 121.223 0.080 0.000 2.079 305 L HA -0.195 4.159 4.340 0.024 0.000 0.210 305 L C 2.239 179.346 176.870 0.395 0.000 1.081 305 L CA 1.591 56.474 54.840 0.072 0.000 0.752 305 L CB -0.292 41.350 42.059 -0.695 0.000 0.896 305 L HN 0.336 nan 8.230 nan 0.000 0.433 306 K N -0.619 119.984 120.400 0.338 0.000 2.487 306 K HA -0.095 4.239 4.320 0.024 0.000 0.192 306 K C 1.830 178.590 176.600 0.267 0.000 1.027 306 K CA 0.365 56.865 56.287 0.356 0.000 1.054 306 K CB 0.237 32.918 32.500 0.302 0.000 0.824 306 K HN 0.210 nan 8.250 nan 0.000 0.510 307 K N 0.245 120.793 120.400 0.248 0.000 2.262 307 K HA 0.054 4.388 4.320 0.024 0.000 0.200 307 K C 0.875 177.536 176.600 0.102 0.000 1.058 307 K CA 0.353 56.736 56.287 0.160 0.000 0.974 307 K CB 0.550 33.133 32.500 0.138 0.000 0.910 307 K HN 0.118 nan 8.250 nan 0.000 0.484 308 G N -0.228 108.633 108.800 0.101 0.000 2.753 308 G HA2 0.447 4.422 3.960 0.024 0.000 0.285 308 G HA3 0.447 4.422 3.960 0.024 0.000 0.285 308 G C -1.156 173.386 174.900 -0.597 0.000 1.344 308 G CA -0.625 44.330 45.100 -0.241 0.000 1.050 308 G HN 0.140 nan 8.290 nan 0.000 0.532 309 S N -1.209 113.942 115.700 -0.915 0.000 2.536 309 S HA 0.779 5.263 4.470 0.024 0.000 0.298 309 S C -1.509 172.438 174.600 -1.090 0.000 1.083 309 S CA -0.286 57.441 58.200 -0.789 0.000 0.995 309 S CB 1.338 64.342 63.200 -0.326 0.000 1.058 309 S HN 0.397 nan 8.310 nan 0.000 0.488 310 F N 1.640 121.613 119.950 0.039 0.000 2.591 310 F HA 0.488 5.024 4.527 0.015 0.000 0.309 310 F C -2.595 173.217 175.800 0.020 0.000 1.098 310 F CA -2.255 55.767 58.000 0.037 0.000 0.937 310 F CB 1.669 40.708 39.000 0.065 0.000 1.250 310 F HN 0.264 nan 8.300 nan 0.000 0.447 311 P HA 0.258 nan 4.420 nan 0.000 0.276 311 P C -0.535 176.837 177.300 0.120 0.000 1.230 311 P CA 0.002 63.166 63.100 0.107 0.000 0.776 311 P CB 1.524 33.272 31.700 0.081 0.000 0.888 312 T N -1.742 112.867 114.554 0.091 0.000 2.787 312 T HA 0.565 4.929 4.350 0.024 0.000 0.297 312 T C 0.932 175.677 174.700 0.075 0.000 1.221 312 T CA -0.292 61.871 62.100 0.105 0.000 1.006 312 T CB 0.947 69.873 68.868 0.097 0.000 1.328 312 T HN 0.147 nan 8.240 nan 0.000 0.509 313 A N 0.130 123.013 122.820 0.106 0.000 2.172 313 A HA 0.245 4.579 4.320 0.024 0.000 0.216 313 A C 1.916 179.465 177.584 -0.058 0.000 1.154 313 A CA 0.832 52.881 52.037 0.020 0.000 0.701 313 A CB -0.978 18.018 19.000 -0.006 0.000 0.789 313 A HN 0.757 nan 8.150 nan 0.000 0.465 314 L N -1.371 119.803 121.223 -0.081 0.000 2.592 314 L HA 0.340 4.695 4.340 0.024 0.000 0.227 314 L C 1.207 178.022 176.870 -0.091 0.000 1.127 314 L CA 0.322 55.067 54.840 -0.158 0.000 0.884 314 L CB -0.617 41.295 42.059 -0.244 0.000 1.065 314 L HN 0.565 nan 8.230 nan 0.000 0.457 315 G N 0.811 109.584 108.800 -0.045 0.000 2.566 315 G HA2 -0.214 3.761 3.960 0.024 0.000 0.599 315 G HA3 -0.214 3.761 3.960 0.024 0.000 0.599 315 G C -0.606 174.284 174.900 -0.018 0.000 1.292 315 G CA -0.727 44.355 45.100 -0.031 0.000 0.922 315 G HN 0.163 nan 8.290 nan 0.000 0.514 316 E N -0.598 119.590 120.200 -0.021 0.000 2.366 316 E HA 0.388 4.753 4.350 0.024 0.000 0.266 316 E C 0.112 176.686 176.600 -0.043 0.000 1.015 316 E CA -0.275 56.114 56.400 -0.019 0.000 0.906 316 E CB 0.404 30.082 29.700 -0.037 0.000 0.979 316 E HN 0.573 nan 8.360 nan 0.000 0.443 317 I N 3.782 124.342 120.570 -0.017 0.000 2.562 317 I HA 0.341 4.525 4.170 0.024 0.000 0.301 317 I C -0.692 175.355 176.117 -0.116 0.000 1.003 317 I CA -0.204 61.036 61.300 -0.101 0.000 1.127 317 I CB 1.357 39.313 38.000 -0.074 0.000 1.304 317 I HN 0.699 nan 8.210 nan 0.000 0.446 318 S N 4.957 120.468 115.700 -0.315 0.000 2.638 318 S HA 0.691 5.176 4.470 0.024 0.000 0.274 318 S C -1.165 173.174 174.600 -0.435 0.000 1.157 318 S CA -0.737 57.357 58.200 -0.178 0.000 0.826 318 S CB 1.712 64.873 63.200 -0.065 0.000 1.139 318 S HN 0.397 nan 8.310 nan 0.000 0.474 319 F N 0.959 121.028 119.950 0.198 0.000 2.576 319 F HA 0.504 5.045 4.527 0.023 0.000 0.313 319 F C 0.077 175.982 175.800 0.176 0.000 1.078 319 F CA -0.712 57.424 58.000 0.227 0.000 0.921 319 F CB 1.636 40.856 39.000 0.367 0.000 1.232 319 F HN 0.810 nan 8.300 nan 0.000 0.459 320 D N 0.276 120.858 120.400 0.304 0.000 2.433 320 D HA 0.103 4.757 4.640 0.024 0.000 0.255 320 D C 0.728 177.140 176.300 0.188 0.000 1.226 320 D CA -0.281 53.837 54.000 0.196 0.000 1.015 320 D CB 0.592 41.469 40.800 0.129 0.000 1.091 320 D HN 0.400 nan 8.370 nan 0.000 0.527 321 E N -0.729 119.543 120.200 0.120 0.000 2.409 321 E HA -0.094 4.271 4.350 0.024 0.000 0.198 321 E C 1.207 177.824 176.600 0.028 0.000 1.024 321 E CA 0.711 57.164 56.400 0.089 0.000 0.861 321 E CB -0.075 29.666 29.700 0.069 0.000 0.788 321 E HN 0.514 nan 8.360 nan 0.000 0.521 322 K N -0.980 119.430 120.400 0.017 0.000 2.393 322 K HA 0.114 4.448 4.320 0.024 0.000 0.193 322 K C 1.023 177.526 176.600 -0.161 0.000 1.026 322 K CA 0.537 56.789 56.287 -0.058 0.000 1.064 322 K CB 0.765 33.255 32.500 -0.017 0.000 0.833 322 K HN 0.160 nan 8.250 nan 0.000 0.521 323 G N 1.722 110.468 108.800 -0.090 0.000 2.176 323 G HA2 -0.171 3.803 3.960 0.024 0.000 0.232 323 G HA3 -0.171 3.803 3.960 0.024 0.000 0.232 323 G C -0.502 174.563 174.900 0.274 0.000 0.986 323 G CA -0.331 44.657 45.100 -0.188 0.000 0.643 323 G HN 0.226 nan 8.290 nan 0.000 0.522 324 D N 2.138 122.695 120.400 0.261 0.000 2.304 324 D HA 0.411 5.066 4.640 0.024 0.000 0.250 324 D C -2.033 174.458 176.300 0.318 0.000 1.107 324 D CA -0.779 53.399 54.000 0.295 0.000 0.885 324 D CB 1.844 42.754 40.800 0.184 0.000 1.192 324 D HN 0.189 nan 8.370 nan 0.000 0.436 325 P HA 0.148 nan 4.420 nan 0.000 0.277 325 P C -0.799 176.461 177.300 -0.067 0.000 1.240 325 P CA -0.510 62.530 63.100 -0.100 0.000 0.798 325 P CB 0.970 32.613 31.700 -0.094 0.000 0.979 326 K N 2.820 123.130 120.400 -0.150 0.000 2.231 326 K HA 0.462 4.796 4.320 0.024 0.000 0.255 326 K C -0.185 176.362 176.600 -0.088 0.000 1.108 326 K CA -0.198 56.045 56.287 -0.074 0.000 0.997 326 K CB 0.042 32.507 32.500 -0.057 0.000 1.549 326 K HN 0.440 nan 8.250 nan 0.000 0.419 327 L N 1.850 123.036 121.223 -0.061 0.000 2.341 327 L HA 0.533 4.887 4.340 0.024 0.000 0.254 327 L C -2.179 174.660 176.870 -0.051 0.000 1.040 327 L CA -2.444 52.358 54.840 -0.063 0.000 0.837 327 L CB 1.652 43.672 42.059 -0.064 0.000 1.425 327 L HN 0.319 nan 8.230 nan 0.000 0.414 328 P HA 0.186 nan 4.420 nan 0.000 0.268 328 P C -0.197 177.050 177.300 -0.088 0.000 1.208 328 P CA -0.184 62.886 63.100 -0.051 0.000 0.777 328 P CB 0.478 32.152 31.700 -0.043 0.000 0.875 329 G N 0.266 109.031 108.800 -0.058 0.000 2.535 329 G HA2 0.294 4.268 3.960 0.024 0.000 0.282 329 G HA3 0.294 4.268 3.960 0.024 0.000 0.282 329 G C -0.952 173.877 174.900 -0.118 0.000 1.350 329 G CA -0.510 44.547 45.100 -0.071 0.000 1.039 329 G HN 0.364 nan 8.290 nan 0.000 0.509 330 Y N -0.910 119.421 120.300 0.052 0.000 2.411 330 Y HA 0.356 4.920 4.550 0.024 0.000 0.333 330 Y C 0.993 176.946 175.900 0.089 0.000 1.186 330 Y CA 0.003 58.148 58.100 0.075 0.000 1.381 330 Y CB 1.244 39.756 38.460 0.088 0.000 1.273 330 Y HN 0.359 nan 8.280 nan 0.000 0.546 331 V N 0.990 121.062 119.914 0.264 0.000 3.102 331 V HA 0.644 4.779 4.120 0.024 0.000 0.312 331 V C -0.723 175.458 176.094 0.145 0.000 1.135 331 V CA -1.447 60.934 62.300 0.133 0.000 1.022 331 V CB 2.045 33.857 31.823 -0.018 0.000 1.056 331 V HN 0.685 nan 8.190 nan 0.000 0.436 332 M N 2.727 122.332 119.600 0.009 0.000 2.188 332 M HA 0.616 5.110 4.480 0.024 0.000 0.357 332 M C -1.422 174.815 176.300 -0.106 0.000 1.204 332 M CA -0.205 55.072 55.300 -0.038 0.000 1.095 332 M CB 0.545 32.951 32.600 -0.323 0.000 1.604 332 M HN 0.707 nan 8.290 nan 0.000 0.464 333 Y N 1.760 122.086 120.300 0.043 0.000 2.487 333 Y HA 0.580 5.144 4.550 0.024 0.000 0.337 333 Y C -0.206 175.742 175.900 0.081 0.000 1.076 333 Y CA -0.644 57.496 58.100 0.067 0.000 1.115 333 Y CB 1.578 40.098 38.460 0.100 0.000 1.235 333 Y HN 0.601 nan 8.280 nan 0.000 0.468 334 E N 1.391 121.724 120.200 0.222 0.000 2.238 334 E HA 0.305 4.670 4.350 0.024 0.000 0.267 334 E C -1.960 174.762 176.600 0.204 0.000 0.887 334 E CA -0.878 55.666 56.400 0.240 0.000 0.769 334 E CB 1.059 30.866 29.700 0.179 0.000 1.187 334 E HN 0.576 nan 8.360 nan 0.000 0.416 335 W N 3.883 125.279 121.300 0.161 0.000 2.358 335 W HA 0.350 5.024 4.660 0.024 0.000 0.307 335 W C -0.056 176.604 176.519 0.235 0.000 1.203 335 W CA -0.161 57.292 57.345 0.180 0.000 1.279 335 W CB 0.714 30.241 29.460 0.112 0.000 1.264 335 W HN 0.315 nan 8.180 nan 0.000 0.474 336 K N 1.778 122.410 120.400 0.386 0.000 2.522 336 K HA 0.386 4.721 4.320 0.024 0.000 0.275 336 K C -0.750 175.949 176.600 0.165 0.000 1.006 336 K CA -1.411 55.094 56.287 0.364 0.000 0.890 336 K CB 2.011 34.610 32.500 0.164 0.000 1.475 336 K HN 0.086 nan 8.250 nan 0.000 0.441 337 K N 1.071 121.387 120.400 -0.140 0.000 2.416 337 K HA 0.128 4.463 4.320 0.024 0.000 0.283 337 K C 0.351 176.835 176.600 -0.193 0.000 1.037 337 K CA -0.106 55.952 56.287 -0.381 0.000 0.995 337 K CB 0.705 32.907 32.500 -0.496 0.000 0.938 337 K HN 0.726 nan 8.250 nan 0.000 0.475 338 G N 3.147 111.832 108.800 -0.191 0.000 2.588 338 G HA2 0.116 4.091 3.960 0.024 0.000 0.281 338 G HA3 0.116 4.091 3.960 0.024 0.000 0.281 338 G C -1.639 173.179 174.900 -0.138 0.000 1.236 338 G CA -1.147 43.858 45.100 -0.158 0.000 0.969 338 G HN 0.356 nan 8.290 nan 0.000 0.504 339 P HA -0.045 nan 4.420 nan 0.000 0.219 339 P C 0.992 178.236 177.300 -0.093 0.000 1.146 339 P CA 1.382 64.426 63.100 -0.092 0.000 0.808 339 P CB 0.148 31.800 31.700 -0.079 0.000 0.779 340 D N -1.914 118.423 120.400 -0.105 0.000 2.328 340 D HA 0.101 4.756 4.640 0.024 0.000 0.226 340 D C 1.383 177.620 176.300 -0.105 0.000 1.066 340 D CA 0.439 54.382 54.000 -0.095 0.000 0.861 340 D CB -0.959 39.784 40.800 -0.094 0.000 0.912 340 D HN 0.205 nan 8.370 nan 0.000 0.521 341 G N -0.011 108.710 108.800 -0.133 0.000 2.179 341 G HA2 -0.300 3.675 3.960 0.024 0.000 0.260 341 G HA3 -0.300 3.675 3.960 0.024 0.000 0.260 341 G C 0.105 174.880 174.900 -0.208 0.000 0.977 341 G CA 0.218 45.221 45.100 -0.162 0.000 0.641 341 G HN 0.484 nan 8.290 nan 0.000 0.533 342 K N -0.279 120.014 120.400 -0.177 0.000 2.138 342 K HA 0.600 4.935 4.320 0.024 0.000 0.263 342 K C -0.273 176.242 176.600 -0.142 0.000 0.965 342 K CA -0.943 55.266 56.287 -0.130 0.000 0.868 342 K CB 1.055 33.523 32.500 -0.054 0.000 1.083 342 K HN 0.009 nan 8.250 nan 0.000 0.443 343 F N 1.226 121.212 119.950 0.061 0.000 2.538 343 F HA 0.096 4.638 4.527 0.024 0.000 0.371 343 F C 1.190 177.066 175.800 0.126 0.000 1.087 343 F CA 0.829 58.914 58.000 0.142 0.000 1.250 343 F CB 0.957 40.112 39.000 0.258 0.000 1.110 343 F HN 0.424 nan 8.300 nan 0.000 0.570 344 T N 2.592 117.179 114.554 0.054 0.000 2.739 344 T HA 0.431 4.795 4.350 0.024 0.000 0.303 344 T C -1.605 172.462 174.700 -1.055 0.000 1.389 344 T CA -0.766 60.959 62.100 -0.625 0.000 1.001 344 T CB 0.508 69.015 68.868 -0.601 0.000 1.436 344 T HN 0.310 nan 8.240 nan 0.000 0.500 345 Y N 1.386 120.875 120.300 -1.352 0.000 2.336 345 Y HA 0.798 5.362 4.550 0.024 0.000 0.335 345 Y C -0.232 175.502 175.900 -0.276 0.000 1.046 345 Y CA -0.999 56.489 58.100 -1.020 0.000 1.198 345 Y CB 0.004 37.846 38.460 -1.029 0.000 1.182 345 Y HN 0.359 nan 8.280 nan 0.000 0.502 346 I N 3.886 124.478 120.570 0.037 0.000 2.498 346 I HA 0.198 4.383 4.170 0.024 0.000 0.290 346 I C -0.427 175.758 176.117 0.113 0.000 1.032 346 I CA -1.121 60.237 61.300 0.098 0.000 1.073 346 I CB 2.127 40.111 38.000 -0.027 0.000 1.251 346 I HN 0.695 nan 8.210 nan 0.000 0.426 347 Q N 5.369 125.133 119.800 -0.060 0.000 2.330 347 Q HA 0.104 4.459 4.340 0.024 0.000 0.279 347 Q C -0.309 175.595 176.000 -0.159 0.000 1.024 347 Q CA 0.165 55.723 55.803 -0.408 0.000 0.900 347 Q CB 0.995 29.453 28.738 -0.467 0.000 1.221 347 Q HN 0.547 nan 8.270 nan 0.000 0.396 348 Q N 0.000 119.721 119.800 -0.132 0.000 2.315 348 Q HA 0.000 4.355 4.340 0.024 0.000 0.214 348 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 348 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481