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 3ip9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVIAVGAP LTGPNAAFGA QIQKGAEQAA KDINAAGGIN GEQIKIVLGD DATA SEQUENCE DVSDPKQGIS VANKFVADGV KFVVGHFNSG 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 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 2.106 122.506 120.400 0.000 0.000 2.472 2 D HA 0.330 4.981 4.640 0.018 0.000 0.237 2 D C -0.358 175.946 176.300 0.007 0.000 1.141 2 D CA 0.091 54.089 54.000 -0.003 0.000 0.875 2 D CB 1.183 41.979 40.800 -0.007 0.000 1.192 2 D HN 0.458 nan 8.370 nan 0.000 0.450 3 V N 3.085 123.002 119.914 0.005 0.000 2.427 3 V HA 0.076 4.207 4.120 0.018 0.000 0.268 3 V C 0.368 176.477 176.094 0.026 0.000 1.046 3 V CA -0.582 61.739 62.300 0.035 0.000 0.970 3 V CB 1.098 32.931 31.823 0.016 0.000 1.001 3 V HN 0.219 nan 8.190 nan 0.000 0.476 4 V N 7.614 127.553 119.914 0.042 0.000 2.408 4 V HA 0.395 4.526 4.120 0.018 0.000 0.267 4 V C 0.079 176.176 176.094 0.004 0.000 1.047 4 V CA -0.042 62.259 62.300 0.002 0.000 0.937 4 V CB 0.799 32.615 31.823 -0.011 0.000 0.999 4 V HN 0.646 nan 8.190 nan 0.000 0.472 5 I N 4.322 124.862 120.570 -0.050 0.000 2.436 5 I HA 0.702 4.883 4.170 0.018 0.000 0.289 5 I C 0.322 176.314 176.117 -0.209 0.000 1.010 5 I CA -0.494 60.758 61.300 -0.079 0.000 1.098 5 I CB 1.909 39.863 38.000 -0.077 0.000 1.266 5 I HN 0.634 nan 8.210 nan 0.000 0.434 6 A N 6.053 128.650 122.820 -0.370 0.000 2.295 6 A HA 0.774 5.105 4.320 0.018 0.000 0.318 6 A C -0.591 176.741 177.584 -0.419 0.000 1.134 6 A CA -0.493 51.164 52.037 -0.633 0.000 0.827 6 A CB 1.261 19.302 19.000 -1.598 0.000 1.136 6 A HN 0.451 nan 8.150 nan 0.000 0.493 7 V N 1.817 121.568 119.914 -0.273 0.000 2.328 7 V HA 0.546 4.677 4.120 0.018 0.000 0.278 7 V C 0.769 176.874 176.094 0.019 0.000 1.021 7 V CA -0.088 62.144 62.300 -0.114 0.000 0.838 7 V CB 1.169 32.967 31.823 -0.042 0.000 0.999 7 V HN 1.078 nan 8.190 nan 0.000 0.447 8 G N 3.650 112.407 108.800 -0.071 0.000 2.347 8 G HA2 0.752 4.722 3.960 0.018 0.000 0.314 8 G HA3 0.752 4.722 3.960 0.018 0.000 0.314 8 G C -0.328 174.435 174.900 -0.228 0.000 1.126 8 G CA 0.222 45.225 45.100 -0.160 0.000 0.929 8 G HN 1.150 nan 8.290 nan 0.000 0.441 9 A N 4.098 126.964 122.820 0.077 0.000 2.601 9 A HA 0.875 5.206 4.320 0.018 0.000 0.291 9 A C -3.045 174.633 177.584 0.157 0.000 1.075 9 A CA -1.230 50.885 52.037 0.131 0.000 0.671 9 A CB 1.863 20.908 19.000 0.074 0.000 1.277 9 A HN 0.394 nan 8.150 nan 0.000 0.417 10 P HA 0.273 nan 4.420 nan 0.000 0.252 10 P C 0.375 177.715 177.300 0.066 0.000 1.727 10 P CA 0.075 63.241 63.100 0.110 0.000 1.134 10 P CB -0.058 31.713 31.700 0.119 0.000 1.876 11 L N 1.265 122.528 121.223 0.067 0.000 2.313 11 L HA 0.030 4.381 4.340 0.018 0.000 0.214 11 L C 1.534 178.429 176.870 0.042 0.000 1.119 11 L CA 1.050 55.918 54.840 0.046 0.000 0.809 11 L CB -0.541 41.547 42.059 0.049 0.000 0.933 11 L HN 0.345 nan 8.230 nan 0.000 0.449 12 T N -3.142 111.442 114.554 0.050 0.000 2.864 12 T HA 0.744 5.104 4.350 0.018 0.000 0.289 12 T C 0.126 174.860 174.700 0.058 0.000 1.082 12 T CA -0.145 61.983 62.100 0.047 0.000 1.009 12 T CB 2.381 71.273 68.868 0.040 0.000 1.234 12 T HN 0.293 nan 8.240 nan 0.000 0.526 13 G N 1.055 109.888 108.800 0.055 0.000 2.660 13 G HA2 -0.041 3.929 3.960 0.018 0.000 0.247 13 G HA3 -0.041 3.929 3.960 0.018 0.000 0.247 13 G C -2.174 172.777 174.900 0.085 0.000 1.328 13 G CA -0.244 44.895 45.100 0.065 0.000 0.884 13 G HN 0.754 nan 8.290 nan 0.000 0.531 14 P HA -0.004 nan 4.420 nan 0.000 0.218 14 P C 1.078 178.518 177.300 0.234 0.000 1.148 14 P CA 1.489 64.663 63.100 0.123 0.000 0.822 14 P CB 0.006 31.764 31.700 0.097 0.000 0.784 15 N N -1.193 117.640 118.700 0.221 0.000 2.321 15 N HA 0.196 4.947 4.740 0.018 0.000 0.242 15 N C 1.160 176.722 175.510 0.087 0.000 1.141 15 N CA 0.145 53.354 53.050 0.265 0.000 0.864 15 N CB 0.163 38.800 38.487 0.250 0.000 1.100 15 N HN 0.026 nan 8.380 nan 0.000 0.510 16 A N 0.973 123.833 122.820 0.067 0.000 1.986 16 A HA -0.116 4.215 4.320 0.018 0.000 0.220 16 A C 2.319 179.879 177.584 -0.041 0.000 1.171 16 A CA 1.873 53.921 52.037 0.019 0.000 0.640 16 A CB -0.321 18.698 19.000 0.031 0.000 0.811 16 A HN 0.327 nan 8.150 nan 0.000 0.451 17 A N -1.307 121.436 122.820 -0.128 0.000 1.930 17 A HA 0.053 4.383 4.320 0.018 0.000 0.217 17 A C 1.867 179.268 177.584 -0.305 0.000 1.175 17 A CA 1.435 53.322 52.037 -0.250 0.000 0.627 17 A CB -0.642 18.087 19.000 -0.452 0.000 0.815 17 A HN 0.469 nan 8.150 nan 0.000 0.443 18 F N 0.179 119.971 119.950 -0.263 0.000 2.293 18 F HA 0.088 4.626 4.527 0.018 0.000 0.297 18 F C 2.591 178.222 175.800 -0.282 0.000 1.089 18 F CA 0.677 58.434 58.000 -0.405 0.000 1.377 18 F CB -0.869 37.435 39.000 -1.161 0.000 1.051 18 F HN 0.265 nan 8.300 nan 0.000 0.511 19 G N -0.149 108.615 108.800 -0.060 0.000 2.440 19 G HA2 -0.225 3.745 3.960 0.018 0.000 0.218 19 G HA3 -0.225 3.745 3.960 0.018 0.000 0.218 19 G C 1.923 176.832 174.900 0.015 0.000 1.154 19 G CA 0.905 46.002 45.100 -0.004 0.000 0.767 19 G HN 0.432 nan 8.290 nan 0.000 0.552 20 A N 0.420 123.249 122.820 0.015 0.000 1.902 20 A HA -0.068 4.262 4.320 0.018 0.000 0.217 20 A C 2.339 179.932 177.584 0.015 0.000 1.181 20 A CA 1.912 53.949 52.037 -0.002 0.000 0.623 20 A CB -0.433 18.621 19.000 0.090 0.000 0.818 20 A HN 0.461 nan 8.150 nan 0.000 0.443 21 Q N -0.447 119.478 119.800 0.208 0.000 2.061 21 Q HA -0.153 4.198 4.340 0.018 0.000 0.204 21 Q C 2.032 178.143 176.000 0.185 0.000 0.984 21 Q CA 1.771 57.757 55.803 0.305 0.000 0.846 21 Q CB -0.371 28.558 28.738 0.319 0.000 0.902 21 Q HN 0.748 nan 8.270 nan 0.000 0.421 22 I N 0.319 120.981 120.570 0.153 0.000 2.252 22 I HA -0.282 3.898 4.170 0.018 0.000 0.245 22 I C 2.701 178.862 176.117 0.075 0.000 1.102 22 I CA 1.112 62.494 61.300 0.136 0.000 1.385 22 I CB -0.297 37.772 38.000 0.115 0.000 1.064 22 I HN 0.304 nan 8.210 nan 0.000 0.414 23 Q N 1.201 121.013 119.800 0.020 0.000 2.020 23 Q HA -0.222 4.128 4.340 0.018 0.000 0.202 23 Q C 2.214 178.196 176.000 -0.030 0.000 0.982 23 Q CA 1.464 57.258 55.803 -0.015 0.000 0.838 23 Q CB 0.135 28.849 28.738 -0.040 0.000 0.899 23 Q HN 0.284 nan 8.270 nan 0.000 0.423 24 K N -0.237 120.087 120.400 -0.126 0.000 2.057 24 K HA -0.103 4.228 4.320 0.018 0.000 0.207 24 K C 2.049 178.783 176.600 0.223 0.000 1.049 24 K CA 1.286 57.505 56.287 -0.114 0.000 0.931 24 K CB -0.745 31.354 32.500 -0.669 0.000 0.714 24 K HN 0.404 nan 8.250 nan 0.000 0.440 25 G N 1.179 110.108 108.800 0.216 0.000 2.421 25 G HA2 -0.228 3.743 3.960 0.018 0.000 0.216 25 G HA3 -0.228 3.743 3.960 0.018 0.000 0.216 25 G C 1.725 176.819 174.900 0.323 0.000 1.171 25 G CA 1.205 46.542 45.100 0.395 0.000 0.775 25 G HN 0.384 nan 8.290 nan 0.000 0.543 26 A N 0.695 123.604 122.820 0.149 0.000 1.898 26 A HA 0.045 4.376 4.320 0.018 0.000 0.216 26 A C 2.153 179.732 177.584 -0.008 0.000 1.181 26 A CA 1.843 53.899 52.037 0.032 0.000 0.620 26 A CB -0.361 18.641 19.000 0.003 0.000 0.819 26 A HN 0.444 nan 8.150 nan 0.000 0.442 27 E N -0.976 119.239 120.200 0.025 0.000 2.077 27 E HA -0.263 4.098 4.350 0.018 0.000 0.193 27 E C 2.257 178.858 176.600 0.002 0.000 0.989 27 E CA 1.466 57.865 56.400 -0.001 0.000 0.800 27 E CB -0.115 29.584 29.700 -0.003 0.000 0.746 27 E HN 0.650 nan 8.360 nan 0.000 0.452 28 Q N 0.678 120.527 119.800 0.082 0.000 2.119 28 Q HA -0.093 4.257 4.340 0.018 0.000 0.201 28 Q C 1.882 177.891 176.000 0.015 0.000 0.972 28 Q CA 1.714 57.550 55.803 0.055 0.000 0.847 28 Q CB -0.273 28.488 28.738 0.039 0.000 0.903 28 Q HN 0.245 nan 8.270 nan 0.000 0.433 29 A N 0.163 122.885 122.820 -0.164 0.000 1.902 29 A HA -0.024 4.306 4.320 0.018 0.000 0.217 29 A C 2.272 179.673 177.584 -0.305 0.000 1.181 29 A CA 1.758 53.415 52.037 -0.632 0.000 0.623 29 A CB -1.102 17.304 19.000 -0.990 0.000 0.818 29 A HN 0.498 nan 8.150 nan 0.000 0.443 30 A N -0.073 122.631 122.820 -0.193 0.000 1.902 30 A HA -0.171 4.160 4.320 0.018 0.000 0.217 30 A C 2.125 179.647 177.584 -0.104 0.000 1.181 30 A CA 2.030 53.982 52.037 -0.141 0.000 0.623 30 A CB -0.456 18.478 19.000 -0.110 0.000 0.818 30 A HN 0.576 nan 8.150 nan 0.000 0.443 31 K N -0.461 119.890 120.400 -0.081 0.000 2.057 31 K HA -0.205 4.126 4.320 0.018 0.000 0.207 31 K C 1.237 177.805 176.600 -0.053 0.000 1.049 31 K CA 1.811 58.062 56.287 -0.059 0.000 0.931 31 K CB -0.201 32.269 32.500 -0.050 0.000 0.714 31 K HN 0.367 nan 8.250 nan 0.000 0.440 32 D N 0.590 120.960 120.400 -0.051 0.000 2.144 32 D HA -0.104 4.547 4.640 0.018 0.000 0.200 32 D C 1.931 178.205 176.300 -0.043 0.000 0.978 32 D CA 1.021 55.007 54.000 -0.023 0.000 0.833 32 D CB -0.051 40.775 40.800 0.043 0.000 0.961 32 D HN 0.304 nan 8.370 nan 0.000 0.470 33 I N 0.972 121.491 120.570 -0.085 0.000 2.252 33 I HA -0.212 3.969 4.170 0.018 0.000 0.245 33 I C 1.908 177.984 176.117 -0.068 0.000 1.102 33 I CA 0.662 61.910 61.300 -0.087 0.000 1.385 33 I CB -0.125 37.796 38.000 -0.131 0.000 1.064 33 I HN -0.094 nan 8.210 nan 0.000 0.414 34 N N 1.201 119.860 118.700 -0.067 0.000 2.166 34 N HA -0.119 4.632 4.740 0.018 0.000 0.186 34 N C 1.855 177.342 175.510 -0.038 0.000 1.019 34 N CA 1.562 54.580 53.050 -0.053 0.000 0.856 34 N CB -0.347 38.109 38.487 -0.051 0.000 0.993 34 N HN 0.332 nan 8.380 nan 0.000 0.426 35 A N 0.248 123.047 122.820 -0.035 0.000 2.067 35 A HA 0.137 4.468 4.320 0.018 0.000 0.219 35 A C 1.970 179.541 177.584 -0.021 0.000 1.158 35 A CA 1.528 53.550 52.037 -0.025 0.000 0.661 35 A CB -0.341 18.646 19.000 -0.022 0.000 0.801 35 A HN 0.287 nan 8.150 nan 0.000 0.452 36 A N -2.137 120.669 122.820 -0.023 0.000 2.308 36 A HA 0.465 4.796 4.320 0.018 0.000 0.217 36 A C 1.461 179.033 177.584 -0.021 0.000 1.216 36 A CA 1.055 53.081 52.037 -0.018 0.000 0.864 36 A CB -0.442 18.549 19.000 -0.015 0.000 0.902 36 A HN 1.683 nan 8.150 nan 0.000 0.499 37 G N -2.661 106.123 108.800 -0.026 0.000 2.183 37 G HA2 0.341 4.311 3.960 0.018 0.000 0.168 37 G HA3 0.341 4.311 3.960 0.018 0.000 0.168 37 G C 1.261 176.141 174.900 -0.033 0.000 1.008 37 G CA 0.354 45.439 45.100 -0.025 0.000 0.677 37 G HN 2.186 nan 8.290 nan 0.000 0.498 38 G N -0.457 108.317 108.800 -0.044 0.000 2.645 38 G HA2 -0.071 3.900 3.960 0.018 0.000 0.239 38 G HA3 -0.071 3.900 3.960 0.018 0.000 0.239 38 G C -0.040 174.820 174.900 -0.067 0.000 1.331 38 G CA -0.108 44.958 45.100 -0.057 0.000 0.890 38 G HN 1.231 nan 8.290 nan 0.000 0.572 39 I N 1.533 122.057 120.570 -0.077 0.000 2.307 39 I HA 0.259 4.439 4.170 0.018 0.000 0.289 39 I C 0.305 176.387 176.117 -0.059 0.000 1.021 39 I CA -0.427 60.819 61.300 -0.090 0.000 1.224 39 I CB 1.053 38.971 38.000 -0.136 0.000 1.376 39 I HN 0.541 nan 8.210 nan 0.000 0.470 40 N N 5.406 124.078 118.700 -0.047 0.000 2.716 40 N HA -0.210 4.541 4.740 0.018 0.000 0.250 40 N C 0.930 176.427 175.510 -0.022 0.000 1.033 40 N CA 1.340 54.374 53.050 -0.028 0.000 0.727 40 N CB -1.073 37.400 38.487 -0.022 0.000 0.950 40 N HN 1.131 nan 8.380 nan 0.000 0.541 41 G N -1.724 107.061 108.800 -0.024 0.000 2.179 41 G HA2 -0.316 3.655 3.960 0.018 0.000 0.260 41 G HA3 -0.316 3.655 3.960 0.018 0.000 0.260 41 G C -0.311 174.577 174.900 -0.020 0.000 0.977 41 G CA 0.562 45.651 45.100 -0.019 0.000 0.641 41 G HN 0.491 nan 8.290 nan 0.000 0.533 42 E N 0.931 121.115 120.200 -0.026 0.000 2.179 42 E HA 0.392 4.753 4.350 0.018 0.000 0.275 42 E C -0.001 176.579 176.600 -0.034 0.000 0.945 42 E CA -0.694 55.692 56.400 -0.024 0.000 0.792 42 E CB 1.206 30.896 29.700 -0.017 0.000 1.125 42 E HN 0.297 nan 8.360 nan 0.000 0.397 43 Q N 1.523 121.306 119.800 -0.030 0.000 2.352 43 Q HA 0.257 4.608 4.340 0.018 0.000 0.260 43 Q C 0.284 176.258 176.000 -0.043 0.000 0.976 43 Q CA 0.015 55.796 55.803 -0.037 0.000 0.881 43 Q CB 0.896 29.616 28.738 -0.029 0.000 1.235 43 Q HN 0.475 nan 8.270 nan 0.000 0.419 44 I N 2.130 122.665 120.570 -0.058 0.000 2.441 44 I HA 0.075 4.255 4.170 0.018 0.000 0.287 44 I C 0.397 176.483 176.117 -0.052 0.000 1.049 44 I CA -0.311 60.950 61.300 -0.065 0.000 1.381 44 I CB 0.587 38.529 38.000 -0.096 0.000 1.409 44 I HN 0.247 nan 8.210 nan 0.000 0.523 45 K N 7.574 127.948 120.400 -0.043 0.000 2.358 45 K HA 0.466 4.797 4.320 0.018 0.000 0.260 45 K C -1.082 175.487 176.600 -0.051 0.000 0.956 45 K CA -0.371 55.893 56.287 -0.038 0.000 0.834 45 K CB 0.727 33.212 32.500 -0.024 0.000 1.102 45 K HN 0.366 nan 8.250 nan 0.000 0.431 46 I N 5.886 126.424 120.570 -0.053 0.000 2.365 46 I HA 0.256 4.437 4.170 0.018 0.000 0.291 46 I C -0.051 176.033 176.117 -0.055 0.000 1.004 46 I CA -0.833 60.426 61.300 -0.068 0.000 1.311 46 I CB 1.196 39.160 38.000 -0.060 0.000 1.401 46 I HN 0.525 nan 8.210 nan 0.000 0.491 47 V N 5.799 125.660 119.914 -0.089 0.000 2.628 47 V HA 0.643 4.773 4.120 0.018 0.000 0.306 47 V C -0.499 175.583 176.094 -0.019 0.000 1.045 47 V CA -0.837 61.440 62.300 -0.039 0.000 0.905 47 V CB 2.022 33.828 31.823 -0.029 0.000 0.997 47 V HN 0.504 nan 8.190 nan 0.000 0.436 48 L N 3.899 125.179 121.223 0.096 0.000 2.331 48 L HA 0.946 5.296 4.340 0.018 0.000 0.275 48 L C 0.583 177.654 176.870 0.334 0.000 1.022 48 L CA -0.361 54.572 54.840 0.156 0.000 0.812 48 L CB 1.912 44.026 42.059 0.091 0.000 1.257 48 L HN 0.980 nan 8.230 nan 0.000 0.435 49 G N 0.129 109.171 108.800 0.404 0.000 2.732 49 G HA2 0.387 4.358 3.960 0.018 0.000 0.295 49 G HA3 0.387 4.358 3.960 0.018 0.000 0.295 49 G C -1.914 173.083 174.900 0.162 0.000 1.456 49 G CA -0.269 44.989 45.100 0.262 0.000 1.050 49 G HN 0.490 nan 8.290 nan 0.000 0.525 50 D N 1.699 122.152 120.400 0.089 0.000 2.359 50 D HA 0.258 4.908 4.640 0.018 0.000 0.230 50 D C 0.837 177.184 176.300 0.078 0.000 1.118 50 D CA -0.682 53.370 54.000 0.086 0.000 0.844 50 D CB 1.580 42.418 40.800 0.063 0.000 1.059 50 D HN 0.396 nan 8.370 nan 0.000 0.493 51 D N 1.975 122.450 120.400 0.124 0.000 2.349 51 D HA -0.079 4.571 4.640 0.018 0.000 0.215 51 D C 1.045 177.390 176.300 0.075 0.000 1.016 51 D CA -0.018 54.044 54.000 0.104 0.000 0.870 51 D CB -0.110 40.793 40.800 0.172 0.000 0.917 51 D HN 0.157 nan 8.370 nan 0.000 0.524 52 V N -0.447 119.516 119.914 0.082 0.000 3.883 52 V HA -0.352 3.779 4.120 0.018 0.000 0.217 52 V C 0.792 176.934 176.094 0.080 0.000 0.472 52 V CA 0.719 63.062 62.300 0.071 0.000 0.955 52 V CB -3.029 28.823 31.823 0.048 0.000 1.038 52 V HN 0.367 nan 8.190 nan 0.000 1.215 53 S N -0.993 114.769 115.700 0.103 0.000 3.473 53 S HA -0.232 4.249 4.470 0.018 0.000 0.339 53 S C 0.269 174.904 174.600 0.058 0.000 1.148 53 S CA 1.467 59.730 58.200 0.106 0.000 0.969 53 S CB -0.709 62.575 63.200 0.141 0.000 0.936 53 S HN 1.123 nan 8.310 nan 0.000 0.530 54 D N -0.206 120.215 120.400 0.035 0.000 2.425 54 D HA 0.453 5.103 4.640 0.018 0.000 0.240 54 D C -1.556 174.734 176.300 -0.017 0.000 1.080 54 D CA -2.386 51.621 54.000 0.012 0.000 0.836 54 D CB 1.644 42.452 40.800 0.013 0.000 1.125 54 D HN -0.075 nan 8.370 nan 0.000 0.525 55 P HA -0.153 nan 4.420 nan 0.000 0.216 55 P C 0.866 178.127 177.300 -0.064 0.000 1.150 55 P CA 1.487 64.551 63.100 -0.060 0.000 0.843 55 P CB 0.354 32.026 31.700 -0.047 0.000 0.787 56 K N -0.345 120.029 120.400 -0.043 0.000 2.057 56 K HA -0.125 4.206 4.320 0.018 0.000 0.206 56 K C 2.213 178.785 176.600 -0.047 0.000 1.050 56 K CA 1.188 57.450 56.287 -0.042 0.000 0.935 56 K CB -0.437 32.047 32.500 -0.027 0.000 0.715 56 K HN 0.291 nan 8.250 nan 0.000 0.439 57 Q N 0.231 120.010 119.800 -0.036 0.000 2.230 57 Q HA -0.039 4.312 4.340 0.018 0.000 0.202 57 Q C 2.316 178.284 176.000 -0.053 0.000 0.963 57 Q CA 1.062 56.845 55.803 -0.034 0.000 0.866 57 Q CB -0.112 28.620 28.738 -0.011 0.000 0.931 57 Q HN 0.472 nan 8.270 nan 0.000 0.452 58 G N 2.174 110.932 108.800 -0.069 0.000 2.440 58 G HA2 -0.260 3.710 3.960 0.018 0.000 0.218 58 G HA3 -0.260 3.710 3.960 0.018 0.000 0.218 58 G C 1.482 176.289 174.900 -0.154 0.000 1.154 58 G CA 0.829 45.855 45.100 -0.123 0.000 0.767 58 G HN 0.478 nan 8.290 nan 0.000 0.552 59 I N -0.727 119.760 120.570 -0.138 0.000 2.546 59 I HA -0.017 4.164 4.170 0.018 0.000 0.255 59 I C 2.366 178.413 176.117 -0.117 0.000 1.163 59 I CA 1.395 62.609 61.300 -0.143 0.000 1.457 59 I CB -0.045 37.882 38.000 -0.121 0.000 1.092 59 I HN 0.049 nan 8.210 nan 0.000 0.434 60 S N 0.927 116.570 115.700 -0.096 0.000 2.368 60 S HA -0.109 4.372 4.470 0.018 0.000 0.224 60 S C 1.980 176.501 174.600 -0.131 0.000 1.029 60 S CA 1.515 59.664 58.200 -0.085 0.000 0.988 60 S CB -0.292 62.871 63.200 -0.061 0.000 0.838 60 S HN 0.423 nan 8.310 nan 0.000 0.462 61 V N 1.992 121.798 119.914 -0.179 0.000 2.295 61 V HA -0.213 3.918 4.120 0.018 0.000 0.246 61 V C 2.640 178.412 176.094 -0.536 0.000 1.049 61 V CA 1.724 63.799 62.300 -0.374 0.000 1.024 61 V CB -1.175 30.465 31.823 -0.306 0.000 0.648 61 V HN 0.536 nan 8.190 nan 0.000 0.447 62 A N 0.094 122.773 122.820 -0.236 0.000 1.908 62 A HA -0.267 4.064 4.320 0.018 0.000 0.218 62 A C 2.113 179.733 177.584 0.060 0.000 1.181 62 A CA 2.146 54.182 52.037 -0.002 0.000 0.627 62 A CB -0.714 18.149 19.000 -0.228 0.000 0.818 62 A HN 0.627 nan 8.150 nan 0.000 0.445 63 N N -0.443 118.238 118.700 -0.032 0.000 2.120 63 N HA -0.168 4.582 4.740 0.018 0.000 0.188 63 N C 1.842 177.380 175.510 0.046 0.000 1.024 63 N CA 1.558 54.616 53.050 0.014 0.000 0.852 63 N CB -0.257 38.221 38.487 -0.015 0.000 1.003 63 N HN 0.628 nan 8.380 nan 0.000 0.424 64 K N 0.293 120.685 120.400 -0.014 0.000 2.063 64 K HA -0.134 4.197 4.320 0.018 0.000 0.208 64 K C 1.791 178.511 176.600 0.200 0.000 1.048 64 K CA 1.141 57.451 56.287 0.037 0.000 0.928 64 K CB -0.103 32.373 32.500 -0.040 0.000 0.713 64 K HN -0.033 nan 8.250 nan 0.000 0.442 65 F N 0.880 120.903 119.950 0.121 0.000 2.134 65 F HA -0.174 4.364 4.527 0.018 0.000 0.299 65 F C 2.368 178.228 175.800 0.100 0.000 1.097 65 F CA 0.655 58.725 58.000 0.116 0.000 1.264 65 F CB -1.095 38.007 39.000 0.169 0.000 1.001 65 F HN -0.158 nan 8.300 nan 0.000 0.479 66 V N 0.191 120.297 119.914 0.321 0.000 2.295 66 V HA -0.301 3.830 4.120 0.018 0.000 0.246 66 V C 2.666 178.843 176.094 0.138 0.000 1.049 66 V CA 1.789 64.212 62.300 0.204 0.000 1.024 66 V CB -1.508 30.417 31.823 0.171 0.000 0.648 66 V HN 0.339 nan 8.190 nan 0.000 0.447 67 A N -0.292 122.603 122.820 0.126 0.000 1.933 67 A HA -0.227 4.104 4.320 0.018 0.000 0.218 67 A C 1.785 179.422 177.584 0.088 0.000 1.175 67 A CA 1.964 54.055 52.037 0.090 0.000 0.628 67 A CB -0.507 18.538 19.000 0.075 0.000 0.814 67 A HN 0.538 nan 8.150 nan 0.000 0.444 68 D N -1.073 119.397 120.400 0.117 0.000 2.328 68 D HA 0.293 4.943 4.640 0.018 0.000 0.226 68 D C 1.235 177.575 176.300 0.068 0.000 1.066 68 D CA 0.986 55.044 54.000 0.096 0.000 0.861 68 D CB -0.164 40.713 40.800 0.128 0.000 0.912 68 D HN 0.568 nan 8.370 nan 0.000 0.521 69 G N 0.428 109.268 108.800 0.066 0.000 2.176 69 G HA2 -0.287 3.684 3.960 0.018 0.000 0.252 69 G HA3 -0.287 3.684 3.960 0.018 0.000 0.252 69 G C 0.449 175.358 174.900 0.015 0.000 1.024 69 G CA 0.121 45.243 45.100 0.038 0.000 0.755 69 G HN 0.292 nan 8.290 nan 0.000 0.507 70 V N 0.307 120.231 119.914 0.016 0.000 2.763 70 V HA 0.220 4.351 4.120 0.018 0.000 0.306 70 V C 1.424 177.467 176.094 -0.084 0.000 1.059 70 V CA 0.756 63.022 62.300 -0.056 0.000 1.138 70 V CB 1.412 33.162 31.823 -0.122 0.000 0.940 70 V HN 0.338 nan 8.190 nan 0.000 0.489 71 K N 3.030 123.354 120.400 -0.126 0.000 2.399 71 K HA 0.305 4.636 4.320 0.018 0.000 0.196 71 K C -0.360 175.831 176.600 -0.681 0.000 1.117 71 K CA 0.622 56.712 56.287 -0.329 0.000 0.965 71 K CB 0.631 32.969 32.500 -0.270 0.000 0.983 71 K HN 0.517 nan 8.250 nan 0.000 0.531 72 F N 0.165 120.024 119.950 -0.152 0.000 2.578 72 F HA 0.367 4.902 4.527 0.014 0.000 0.311 72 F C -0.434 175.193 175.800 -0.288 0.000 1.094 72 F CA -1.154 56.734 58.000 -0.187 0.000 0.923 72 F CB 2.027 40.932 39.000 -0.159 0.000 1.230 72 F HN -0.465 nan 8.300 nan 0.000 0.450 73 V N 3.449 123.272 119.914 -0.152 0.000 2.487 73 V HA 0.448 4.579 4.120 0.018 0.000 0.298 73 V C -0.719 175.307 176.094 -0.115 0.000 1.028 73 V CA -0.881 61.260 62.300 -0.265 0.000 0.860 73 V CB 1.901 33.440 31.823 -0.473 0.000 0.991 73 V HN 0.515 nan 8.190 nan 0.000 0.427 74 V N 4.870 124.715 119.914 -0.114 0.000 2.348 74 V HA 0.918 5.049 4.120 0.018 0.000 0.270 74 V C 0.724 176.777 176.094 -0.069 0.000 1.037 74 V CA 0.807 63.078 62.300 -0.048 0.000 0.872 74 V CB 0.461 32.262 31.823 -0.037 0.000 1.002 74 V HN 1.240 nan 8.190 nan 0.000 0.464 75 G N 3.987 112.771 108.800 -0.027 0.000 2.369 75 G HA2 0.104 4.075 3.960 0.018 0.000 0.293 75 G HA3 0.104 4.075 3.960 0.018 0.000 0.293 75 G C -0.937 174.012 174.900 0.081 0.000 1.301 75 G CA -0.819 44.244 45.100 -0.062 0.000 0.913 75 G HN 0.581 nan 8.290 nan 0.000 0.540 76 H N -1.477 117.602 119.070 0.015 0.000 3.039 76 H HA 0.543 5.109 4.556 0.017 0.000 0.234 76 H C 0.964 176.282 175.328 -0.016 0.000 1.570 76 H CA 0.112 56.191 56.048 0.052 0.000 1.674 76 H CB 1.099 30.910 29.762 0.081 0.000 1.538 76 H HN 0.310 nan 8.280 nan 0.000 0.963 77 F N 0.530 120.479 119.950 -0.002 0.000 2.243 77 F HA 0.111 4.648 4.527 0.018 0.000 0.287 77 F C 0.636 176.270 175.800 -0.277 0.000 1.067 77 F CA 0.134 58.019 58.000 -0.193 0.000 1.304 77 F CB 0.119 39.028 39.000 -0.152 0.000 1.087 77 F HN 0.274 nan 8.300 nan 0.000 0.513 78 N N 1.072 119.605 118.700 -0.277 0.000 2.514 78 N HA 0.026 4.776 4.740 0.018 0.000 0.277 78 N C 0.872 176.188 175.510 -0.323 0.000 1.126 78 N CA 0.306 53.109 53.050 -0.412 0.000 0.978 78 N CB 1.679 40.083 38.487 -0.139 0.000 1.106 78 N HN 0.143 nan 8.380 nan 0.000 0.461 79 S N 1.710 117.191 115.700 -0.364 0.000 2.382 79 S HA -0.091 4.389 4.470 0.018 0.000 0.228 79 S C 1.916 176.454 174.600 -0.103 0.000 1.027 79 S CA 1.203 59.272 58.200 -0.218 0.000 0.991 79 S CB -0.189 62.931 63.200 -0.133 0.000 0.823 79 S HN 0.816 nan 8.310 nan 0.000 0.469 80 G N 0.554 109.301 108.800 -0.088 0.000 2.509 80 G HA2 -0.060 3.911 3.960 0.018 0.000 0.218 80 G HA3 -0.060 3.911 3.960 0.018 0.000 0.218 80 G C 1.257 176.115 174.900 -0.070 0.000 1.124 80 G CA 0.642 45.712 45.100 -0.049 0.000 0.776 80 G HN 0.434 nan 8.290 nan 0.000 0.547 81 V N 0.425 120.276 119.914 -0.104 0.000 2.492 81 V HA -0.055 4.075 4.120 0.018 0.000 0.241 81 V C 2.940 178.903 176.094 -0.218 0.000 1.041 81 V CA 1.784 63.984 62.300 -0.167 0.000 1.057 81 V CB -0.118 31.606 31.823 -0.165 0.000 0.711 81 V HN 0.315 nan 8.190 nan 0.000 0.468 82 S N 0.259 115.872 115.700 -0.145 0.000 2.382 82 S HA -0.100 4.380 4.470 0.018 0.000 0.228 82 S C 1.885 176.585 174.600 0.166 0.000 1.027 82 S CA 1.513 59.702 58.200 -0.018 0.000 0.991 82 S CB -0.289 62.799 63.200 -0.188 0.000 0.823 82 S HN 0.451 nan 8.310 nan 0.000 0.469 83 I N 1.730 122.377 120.570 0.127 0.000 2.142 83 I HA -0.118 4.062 4.170 0.018 0.000 0.240 83 I C -0.929 175.206 176.117 0.030 0.000 1.078 83 I CA 1.142 62.540 61.300 0.164 0.000 1.343 83 I CB -1.208 36.858 38.000 0.111 0.000 1.046 83 I HN 0.206 nan 8.210 nan 0.000 0.405 84 P HA -0.101 nan 4.420 nan 0.000 0.217 84 P C 1.420 178.623 177.300 -0.161 0.000 1.151 84 P CA 1.545 64.591 63.100 -0.089 0.000 0.828 84 P CB -0.035 31.608 31.700 -0.095 0.000 0.788 85 A N 0.442 123.132 122.820 -0.216 0.000 1.933 85 A HA -0.193 4.138 4.320 0.018 0.000 0.218 85 A C 2.348 179.601 177.584 -0.552 0.000 1.175 85 A CA 2.303 54.083 52.037 -0.429 0.000 0.628 85 A CB -1.683 17.066 19.000 -0.418 0.000 0.814 85 A HN 0.345 nan 8.150 nan 0.000 0.444 86 S N -0.223 115.403 115.700 -0.124 0.000 2.447 86 S HA -0.148 4.332 4.470 0.018 0.000 0.233 86 S C 1.573 176.112 174.600 -0.101 0.000 1.006 86 S CA 1.239 59.457 58.200 0.030 0.000 0.957 86 S CB -0.386 62.869 63.200 0.092 0.000 0.773 86 S HN 0.660 nan 8.310 nan 0.000 0.507 87 E N 0.939 121.057 120.200 -0.137 0.000 2.072 87 E HA -0.040 4.321 4.350 0.018 0.000 0.190 87 E C 2.197 178.742 176.600 -0.092 0.000 0.982 87 E CA 1.149 57.488 56.400 -0.102 0.000 0.803 87 E CB -0.329 29.320 29.700 -0.084 0.000 0.755 87 E HN 0.446 nan 8.360 nan 0.000 0.453 88 V N 0.986 120.789 119.914 -0.184 0.000 2.295 88 V HA -0.280 3.850 4.120 0.018 0.000 0.246 88 V C 2.032 178.112 176.094 -0.024 0.000 1.049 88 V CA 1.796 64.007 62.300 -0.150 0.000 1.024 88 V CB -0.811 30.855 31.823 -0.262 0.000 0.648 88 V HN 0.311 nan 8.190 nan 0.000 0.447 89 Y N 0.468 120.796 120.300 0.045 0.000 2.145 89 Y HA -0.211 4.349 4.550 0.017 0.000 0.286 89 Y C 2.624 178.540 175.900 0.027 0.000 1.145 89 Y CA 0.879 59.004 58.100 0.041 0.000 1.148 89 Y CB -0.558 37.914 38.460 0.021 0.000 0.981 89 Y HN 0.234 nan 8.280 nan 0.000 0.507 90 A N 0.415 123.289 122.820 0.090 0.000 1.972 90 A HA -0.202 4.129 4.320 0.018 0.000 0.219 90 A C 1.756 179.545 177.584 0.340 0.000 1.169 90 A CA 1.750 53.822 52.037 0.058 0.000 0.635 90 A CB -0.503 18.431 19.000 -0.110 0.000 0.810 90 A HN 0.540 nan 8.150 nan 0.000 0.446 91 E N -1.034 119.284 120.200 0.197 0.000 2.479 91 E HA 0.032 4.393 4.350 0.018 0.000 0.193 91 E C -0.191 176.506 176.600 0.161 0.000 1.049 91 E CA 0.179 56.679 56.400 0.166 0.000 0.870 91 E CB 0.069 29.821 29.700 0.086 0.000 0.944 91 E HN 0.690 nan 8.360 nan 0.000 0.492 92 N N -0.666 118.159 118.700 0.208 0.000 2.466 92 N HA 0.148 4.899 4.740 0.018 0.000 0.272 92 N C -0.146 175.481 175.510 0.196 0.000 1.455 92 N CA 0.155 53.307 53.050 0.171 0.000 0.875 92 N CB 1.878 40.457 38.487 0.154 0.000 1.372 92 N HN 0.103 nan 8.380 nan 0.000 0.492 93 G N 1.039 110.014 108.800 0.291 0.000 2.221 93 G HA2 -0.276 3.695 3.960 0.018 0.000 0.265 93 G HA3 -0.276 3.695 3.960 0.018 0.000 0.265 93 G C -0.205 174.866 174.900 0.284 0.000 1.041 93 G CA 0.106 45.374 45.100 0.280 0.000 0.807 93 G HN 0.355 nan 8.290 nan 0.000 0.502 94 I N 0.083 120.833 120.570 0.300 0.000 2.406 94 I HA 0.436 4.617 4.170 0.018 0.000 0.290 94 I C 0.458 176.501 176.117 -0.124 0.000 0.999 94 I CA -0.954 60.361 61.300 0.025 0.000 1.124 94 I CB 1.831 39.830 38.000 -0.002 0.000 1.289 94 I HN 0.120 nan 8.210 nan 0.000 0.441 95 L N 6.722 127.816 121.223 -0.215 0.000 2.305 95 L HA 0.368 4.718 4.340 0.018 0.000 0.281 95 L C -0.050 176.768 176.870 -0.086 0.000 1.085 95 L CA 0.003 54.740 54.840 -0.172 0.000 0.813 95 L CB 0.850 42.919 42.059 0.017 0.000 1.157 95 L HN 0.653 nan 8.230 nan 0.000 0.436 96 E N 6.039 126.237 120.200 -0.003 0.000 2.165 96 E HA 0.334 4.694 4.350 0.018 0.000 0.266 96 E C -1.445 175.313 176.600 0.262 0.000 0.889 96 E CA -0.682 55.782 56.400 0.107 0.000 0.756 96 E CB 1.837 31.696 29.700 0.266 0.000 1.131 96 E HN 0.677 nan 8.360 nan 0.000 0.411 97 I N 4.339 125.026 120.570 0.196 0.000 2.382 97 I HA 0.231 4.412 4.170 0.018 0.000 0.285 97 I C -0.539 175.686 176.117 0.179 0.000 1.007 97 I CA -0.267 61.174 61.300 0.234 0.000 1.142 97 I CB 1.586 39.657 38.000 0.118 0.000 1.289 97 I HN 0.445 nan 8.210 nan 0.000 0.453 98 T N 8.268 122.927 114.554 0.175 0.000 2.856 98 T HA 0.450 4.810 4.350 0.018 0.000 0.292 98 T C -1.763 172.982 174.700 0.075 0.000 0.980 98 T CA -1.760 60.349 62.100 0.014 0.000 1.091 98 T CB 1.307 69.995 68.868 -0.301 0.000 0.936 98 T HN 0.485 nan 8.240 nan 0.000 0.503 99 P HA 0.305 nan 4.420 nan 0.000 0.251 99 P C 0.239 177.570 177.300 0.051 0.000 1.223 99 P CA 0.131 63.344 63.100 0.187 0.000 0.796 99 P CB 0.414 32.267 31.700 0.254 0.000 1.068 100 A N -1.089 121.609 122.820 -0.204 0.000 2.533 100 A HA 0.551 4.882 4.320 0.018 0.000 0.180 100 A C 1.006 178.262 177.584 -0.547 0.000 1.566 100 A CA 0.308 51.999 52.037 -0.578 0.000 1.153 100 A CB -0.376 17.998 19.000 -1.043 0.000 1.462 100 A HN 0.139 nan 8.150 nan 0.000 0.523 101 A N 1.200 123.739 122.820 -0.467 0.000 2.404 101 A HA 0.492 4.823 4.320 0.018 0.000 0.273 101 A C 1.087 178.493 177.584 -0.296 0.000 1.144 101 A CA 0.813 52.547 52.037 -0.504 0.000 0.806 101 A CB -0.262 18.386 19.000 -0.587 0.000 1.080 101 A HN 0.826 nan 8.150 nan 0.000 0.509 102 T N -0.310 114.127 114.554 -0.196 0.000 3.044 102 T HA 0.091 4.452 4.350 0.018 0.000 0.260 102 T C 0.557 175.309 174.700 0.087 0.000 1.019 102 T CA -0.260 61.850 62.100 0.015 0.000 0.921 102 T CB -0.318 68.616 68.868 0.110 0.000 1.053 102 T HN 0.557 nan 8.240 nan 0.000 0.533 103 N N 3.210 121.954 118.700 0.073 0.000 2.447 103 N HA 0.123 4.874 4.740 0.018 0.000 0.263 103 N C -1.843 173.736 175.510 0.115 0.000 1.226 103 N CA -1.706 51.405 53.050 0.102 0.000 0.906 103 N CB 1.576 40.117 38.487 0.090 0.000 1.060 103 N HN -0.017 nan 8.380 nan 0.000 0.468 104 P HA -0.149 nan 4.420 nan 0.000 0.217 104 P C 1.371 178.726 177.300 0.091 0.000 1.148 104 P CA 0.771 63.926 63.100 0.091 0.000 0.828 104 P CB 0.303 32.036 31.700 0.056 0.000 0.783 105 V N -1.016 118.945 119.914 0.079 0.000 2.453 105 V HA -0.260 3.871 4.120 0.018 0.000 0.252 105 V C 2.106 178.247 176.094 0.078 0.000 1.068 105 V CA 1.616 63.951 62.300 0.058 0.000 1.070 105 V CB -1.413 30.438 31.823 0.046 0.000 0.664 105 V HN 0.048 nan 8.190 nan 0.000 0.461 106 F N 2.336 122.277 119.950 -0.016 0.000 2.154 106 F HA -0.233 4.306 4.527 0.020 0.000 0.301 106 F C 2.205 177.982 175.800 -0.038 0.000 1.087 106 F CA 2.064 60.050 58.000 -0.023 0.000 1.274 106 F CB -0.292 38.702 39.000 -0.010 0.000 1.009 106 F HN 0.330 nan 8.300 nan 0.000 0.485 107 T N -3.649 110.880 114.554 -0.041 0.000 3.129 107 T HA 0.208 4.569 4.350 0.018 0.000 0.267 107 T C 0.796 175.434 174.700 -0.104 0.000 1.018 107 T CA -0.178 61.830 62.100 -0.152 0.000 0.903 107 T CB 0.071 68.920 68.868 -0.031 0.000 1.067 107 T HN 0.140 nan 8.240 nan 0.000 0.549 108 E N 1.221 121.378 120.200 -0.072 0.000 2.558 108 E HA 0.264 4.624 4.350 0.018 0.000 0.205 108 E C 1.005 177.570 176.600 -0.058 0.000 1.006 108 E CA -0.076 56.297 56.400 -0.045 0.000 0.961 108 E CB 0.533 30.226 29.700 -0.011 0.000 1.044 108 E HN 0.507 nan 8.360 nan 0.000 0.465 109 R N -0.534 119.909 120.500 -0.096 0.000 2.397 109 R HA 0.164 4.515 4.340 0.018 0.000 0.241 109 R C 0.957 177.211 176.300 -0.077 0.000 0.914 109 R CA 0.461 56.511 56.100 -0.083 0.000 1.071 109 R CB 0.788 31.027 30.300 -0.101 0.000 1.116 109 R HN 0.139 nan 8.270 nan 0.000 0.524 110 G N 1.672 110.422 108.800 -0.085 0.000 2.160 110 G HA2 -0.273 3.698 3.960 0.018 0.000 0.251 110 G HA3 -0.273 3.698 3.960 0.018 0.000 0.251 110 G C 0.008 174.877 174.900 -0.050 0.000 1.008 110 G CA -0.109 44.958 45.100 -0.055 0.000 0.724 110 G HN 0.156 nan 8.290 nan 0.000 0.514 111 L N 0.250 121.397 121.223 -0.127 0.000 2.371 111 L HA 0.266 4.617 4.340 0.018 0.000 0.272 111 L C 2.081 178.850 176.870 -0.169 0.000 1.124 111 L CA -0.786 53.959 54.840 -0.158 0.000 0.816 111 L CB 0.478 42.356 42.059 -0.302 0.000 1.129 111 L HN 0.471 nan 8.230 nan 0.000 0.448 112 W N 2.768 124.020 121.300 -0.080 0.000 2.519 112 W HA -0.089 4.585 4.660 0.023 0.000 0.266 112 W C 1.019 177.521 176.519 -0.028 0.000 1.253 112 W CA 0.799 58.115 57.345 -0.049 0.000 1.274 112 W CB -0.559 28.901 29.460 -0.000 0.000 1.114 112 W HN 0.780 nan 8.180 nan 0.000 0.596 113 N N 1.675 119.811 118.700 -0.939 0.000 2.205 113 N HA -0.045 4.706 4.740 0.018 0.000 0.201 113 N C -0.040 175.223 175.510 -0.412 0.000 1.128 113 N CA 0.616 53.059 53.050 -1.012 0.000 0.867 113 N CB -0.569 36.789 38.487 -1.880 0.000 0.996 113 N HN -0.019 nan 8.380 nan 0.000 0.503 114 T N -1.055 113.166 114.554 -0.556 0.000 2.744 114 T HA 0.642 5.003 4.350 0.018 0.000 0.291 114 T C -0.612 173.762 174.700 -0.543 0.000 0.957 114 T CA -0.525 61.266 62.100 -0.515 0.000 1.002 114 T CB 0.431 68.722 68.868 -0.962 0.000 0.919 114 T HN 0.017 nan 8.240 nan 0.000 0.468 115 F N 0.907 120.906 119.950 0.082 0.000 2.629 115 F HA 0.717 5.250 4.527 0.010 0.000 0.316 115 F C 0.434 176.430 175.800 0.327 0.000 1.081 115 F CA -1.314 56.762 58.000 0.127 0.000 0.954 115 F CB 2.402 41.329 39.000 -0.122 0.000 1.337 115 F HN 0.500 nan 8.300 nan 0.000 0.474 116 R N -0.889 119.938 120.500 0.545 0.000 2.808 116 R HA 0.512 4.863 4.340 0.018 0.000 0.272 116 R C -0.281 176.318 176.300 0.499 0.000 0.995 116 R CA -0.706 55.651 56.100 0.428 0.000 0.917 116 R CB 1.749 32.242 30.300 0.321 0.000 1.217 116 R HN 0.733 nan 8.270 nan 0.000 0.471 117 T N -3.696 111.096 114.554 0.396 0.000 3.040 117 T HA 0.108 4.469 4.350 0.018 0.000 0.250 117 T C 1.092 176.036 174.700 0.407 0.000 1.058 117 T CA -0.251 62.084 62.100 0.392 0.000 0.988 117 T CB -0.475 68.616 68.868 0.372 0.000 0.993 117 T HN 0.681 nan 8.240 nan 0.000 0.519 118 C N 0.439 119.935 119.300 0.327 0.000 2.380 118 C HA 0.982 5.453 4.460 0.018 0.000 0.393 118 C C 1.441 176.532 174.990 0.169 0.000 1.284 118 C CA -0.723 58.431 59.018 0.227 0.000 2.033 118 C CB 0.675 28.492 27.740 0.127 0.000 2.165 118 C HN 0.417 nan 8.230 nan 0.000 0.540 119 G N 0.099 108.975 108.800 0.126 0.000 2.509 119 G HA2 0.700 4.671 3.960 0.018 0.000 0.269 119 G HA3 0.700 4.671 3.960 0.018 0.000 0.269 119 G C -0.613 174.464 174.900 0.296 0.000 1.416 119 G CA -0.906 44.314 45.100 0.200 0.000 1.052 119 G HN 1.105 nan 8.290 nan 0.000 0.542 120 R N -1.432 119.269 120.500 0.335 0.000 2.867 120 R HA 0.433 4.784 4.340 0.018 0.000 0.268 120 R C -0.781 175.612 176.300 0.155 0.000 1.014 120 R CA -0.858 55.373 56.100 0.217 0.000 0.946 120 R CB 1.536 31.934 30.300 0.164 0.000 1.208 120 R HN 0.271 nan 8.270 nan 0.000 0.477 121 D N 0.789 121.238 120.400 0.081 0.000 2.317 121 D HA -0.118 4.532 4.640 0.018 0.000 0.211 121 D C 0.868 177.153 176.300 -0.025 0.000 0.966 121 D CA 1.263 55.261 54.000 -0.004 0.000 0.876 121 D CB 0.045 40.840 40.800 -0.009 0.000 0.927 121 D HN 0.598 nan 8.370 nan 0.000 0.519 122 D N 0.973 121.382 120.400 0.015 0.000 2.117 122 D HA -0.194 4.456 4.640 0.018 0.000 0.198 122 D C 1.796 178.108 176.300 0.020 0.000 0.982 122 D CA 0.980 54.986 54.000 0.009 0.000 0.828 122 D CB -0.703 40.111 40.800 0.023 0.000 0.967 122 D HN 0.230 nan 8.370 nan 0.000 0.464 123 Q N 0.065 119.904 119.800 0.065 0.000 2.050 123 Q HA -0.173 4.177 4.340 0.018 0.000 0.202 123 Q C 2.394 178.411 176.000 0.030 0.000 0.980 123 Q CA 1.453 57.322 55.803 0.110 0.000 0.840 123 Q CB -0.251 28.635 28.738 0.247 0.000 0.898 123 Q HN 0.419 nan 8.270 nan 0.000 0.424 124 Q N 0.105 119.805 119.800 -0.168 0.000 2.084 124 Q HA -0.136 4.215 4.340 0.018 0.000 0.202 124 Q C 2.082 177.971 176.000 -0.184 0.000 0.978 124 Q CA 1.500 57.015 55.803 -0.479 0.000 0.844 124 Q CB -0.264 27.982 28.738 -0.820 0.000 0.898 124 Q HN 0.461 nan 8.270 nan 0.000 0.426 125 G N -0.491 108.239 108.800 -0.116 0.000 2.422 125 G HA2 -0.191 3.780 3.960 0.018 0.000 0.218 125 G HA3 -0.191 3.780 3.960 0.018 0.000 0.218 125 G C 1.253 176.115 174.900 -0.063 0.000 1.140 125 G CA 0.630 45.674 45.100 -0.093 0.000 0.775 125 G HN 0.519 nan 8.290 nan 0.000 0.545 126 G N 1.163 109.948 108.800 -0.026 0.000 2.418 126 G HA2 -0.146 3.825 3.960 0.018 0.000 0.217 126 G HA3 -0.146 3.825 3.960 0.018 0.000 0.217 126 G C 1.650 176.573 174.900 0.039 0.000 1.158 126 G CA 0.802 45.906 45.100 0.007 0.000 0.771 126 G HN 0.311 nan 8.290 nan 0.000 0.545 127 I N 1.740 122.345 120.570 0.058 0.000 2.252 127 I HA -0.102 4.079 4.170 0.018 0.000 0.245 127 I C 3.215 179.414 176.117 0.138 0.000 1.102 127 I CA 1.298 62.665 61.300 0.112 0.000 1.385 127 I CB -1.219 36.867 38.000 0.142 0.000 1.064 127 I HN 0.264 nan 8.210 nan 0.000 0.414 128 A N 0.974 123.843 122.820 0.082 0.000 1.898 128 A HA -0.035 4.296 4.320 0.018 0.000 0.216 128 A C 2.505 180.148 177.584 0.098 0.000 1.181 128 A CA 1.665 53.768 52.037 0.110 0.000 0.620 128 A CB -1.296 17.754 19.000 0.082 0.000 0.819 128 A HN 0.410 nan 8.150 nan 0.000 0.442 129 G N -0.073 108.723 108.800 -0.008 0.000 2.418 129 G HA2 -0.283 3.688 3.960 0.018 0.000 0.217 129 G HA3 -0.283 3.688 3.960 0.018 0.000 0.217 129 G C 1.639 176.582 174.900 0.072 0.000 1.158 129 G CA 1.532 46.624 45.100 -0.014 0.000 0.771 129 G HN 0.525 nan 8.290 nan 0.000 0.545 130 K N -0.074 120.380 120.400 0.090 0.000 2.097 130 K HA -0.110 4.221 4.320 0.018 0.000 0.206 130 K C 2.064 178.753 176.600 0.148 0.000 1.049 130 K CA 1.035 57.379 56.287 0.095 0.000 0.933 130 K CB -0.744 31.808 32.500 0.086 0.000 0.717 130 K HN 0.352 nan 8.250 nan 0.000 0.442 131 Y N 0.735 121.106 120.300 0.118 0.000 2.181 131 Y HA -0.128 4.433 4.550 0.018 0.000 0.288 131 Y C 1.631 177.668 175.900 0.229 0.000 1.146 131 Y CA 1.716 59.938 58.100 0.203 0.000 1.164 131 Y CB -0.095 38.477 38.460 0.185 0.000 0.982 131 Y HN 0.004 nan 8.280 nan 0.000 0.515 132 L N -0.688 120.798 121.223 0.438 0.000 2.042 132 L HA -0.276 4.075 4.340 0.018 0.000 0.210 132 L C 2.716 179.728 176.870 0.238 0.000 1.076 132 L CA 1.354 56.460 54.840 0.444 0.000 0.749 132 L CB -1.009 41.233 42.059 0.304 0.000 0.893 132 L HN 0.334 nan 8.230 nan 0.000 0.432 133 A N -0.435 122.455 122.820 0.116 0.000 1.929 133 A HA -0.191 4.140 4.320 0.018 0.000 0.216 133 A C 1.877 179.422 177.584 -0.064 0.000 1.176 133 A CA 1.721 53.779 52.037 0.035 0.000 0.628 133 A CB -0.404 18.606 19.000 0.018 0.000 0.816 133 A HN 0.332 nan 8.150 nan 0.000 0.444 134 D N -1.115 119.199 120.400 -0.144 0.000 2.144 134 D HA -0.079 4.572 4.640 0.018 0.000 0.200 134 D C 1.512 177.452 176.300 -0.600 0.000 0.978 134 D CA 1.220 55.003 54.000 -0.362 0.000 0.833 134 D CB -0.213 40.322 40.800 -0.442 0.000 0.961 134 D HN 0.655 nan 8.370 nan 0.000 0.470 135 H N -2.201 116.546 119.070 -0.538 0.000 2.855 135 H HA 0.167 4.734 4.556 0.018 0.000 0.259 135 H C 0.196 175.017 175.328 -0.844 0.000 0.972 135 H CA 0.236 55.783 56.048 -0.834 0.000 1.213 135 H CB 0.810 29.749 29.762 -1.371 0.000 1.451 135 H HN 0.082 nan 8.280 nan 0.000 0.484 136 F N 0.971 120.976 119.950 0.091 0.000 2.749 136 F HA 0.238 4.775 4.527 0.018 0.000 0.380 136 F C 1.598 177.429 175.800 0.051 0.000 1.365 136 F CA -0.680 57.373 58.000 0.087 0.000 1.186 136 F CB 0.603 39.680 39.000 0.128 0.000 1.080 136 F HN -0.164 nan 8.300 nan 0.000 0.513 137 K N 0.884 121.344 120.400 0.100 0.000 2.160 137 K HA -0.180 4.150 4.320 0.018 0.000 0.206 137 K C 0.948 177.595 176.600 0.079 0.000 1.047 137 K CA 2.141 58.466 56.287 0.062 0.000 0.930 137 K CB -0.096 32.404 32.500 -0.001 0.000 0.720 137 K HN 0.155 nan 8.250 nan 0.000 0.450 138 D N -0.421 120.035 120.400 0.093 0.000 2.369 138 D HA 0.180 4.831 4.640 0.018 0.000 0.211 138 D C -0.252 176.103 176.300 0.091 0.000 1.077 138 D CA 0.351 54.397 54.000 0.076 0.000 0.842 138 D CB 0.451 41.286 40.800 0.058 0.000 0.947 138 D HN 0.313 nan 8.370 nan 0.000 0.509 139 A N 0.888 123.787 122.820 0.132 0.000 2.351 139 A HA 0.244 4.575 4.320 0.018 0.000 0.257 139 A C 0.365 177.994 177.584 0.075 0.000 1.087 139 A CA -0.204 51.899 52.037 0.109 0.000 0.798 139 A CB 0.536 19.617 19.000 0.134 0.000 1.033 139 A HN -0.104 nan 8.150 nan 0.000 0.488 140 K N 1.278 121.707 120.400 0.049 0.000 2.284 140 K HA 0.420 4.751 4.320 0.018 0.000 0.287 140 K C -1.101 175.519 176.600 0.034 0.000 1.081 140 K CA -0.181 56.131 56.287 0.041 0.000 0.910 140 K CB 1.033 33.551 32.500 0.031 0.000 1.088 140 K HN 0.386 nan 8.250 nan 0.000 0.478 141 V N 2.397 122.341 119.914 0.050 0.000 2.483 141 V HA 0.464 4.595 4.120 0.018 0.000 0.295 141 V C -0.113 176.024 176.094 0.071 0.000 1.035 141 V CA -0.944 61.390 62.300 0.056 0.000 0.896 141 V CB 1.546 33.418 31.823 0.082 0.000 0.986 141 V HN 0.837 nan 8.190 nan 0.000 0.447 142 A N 5.960 128.822 122.820 0.070 0.000 2.288 142 A HA 0.813 5.144 4.320 0.018 0.000 0.320 142 A C -0.552 177.108 177.584 0.128 0.000 1.217 142 A CA -0.505 51.582 52.037 0.083 0.000 0.840 142 A CB 0.427 19.455 19.000 0.047 0.000 1.179 142 A HN 0.782 nan 8.150 nan 0.000 0.504 143 I N 4.314 124.977 120.570 0.155 0.000 2.312 143 I HA 0.296 4.477 4.170 0.018 0.000 0.290 143 I C -0.739 175.411 176.117 0.056 0.000 1.008 143 I CA -0.308 61.107 61.300 0.192 0.000 1.226 143 I CB 0.822 38.995 38.000 0.288 0.000 1.371 143 I HN 0.400 nan 8.210 nan 0.000 0.468 144 I N 6.304 126.925 120.570 0.085 0.000 2.509 144 I HA 0.435 4.616 4.170 0.018 0.000 0.293 144 I C -0.334 175.759 176.117 -0.039 0.000 1.020 144 I CA -0.561 60.749 61.300 0.017 0.000 1.088 144 I CB 1.554 39.657 38.000 0.172 0.000 1.267 144 I HN 0.653 nan 8.210 nan 0.000 0.430 145 H N 1.583 120.521 119.070 -0.219 0.000 2.949 145 H HA 0.547 5.114 4.556 0.018 0.000 0.356 145 H C -0.554 174.579 175.328 -0.325 0.000 1.212 145 H CA -0.864 54.896 56.048 -0.480 0.000 1.136 145 H CB 1.224 30.756 29.762 -0.384 0.000 1.869 145 H HN 0.468 nan 8.280 nan 0.000 0.556 146 D N -0.038 120.181 120.400 -0.302 0.000 2.358 146 D HA 0.058 4.709 4.640 0.018 0.000 0.224 146 D C -0.100 176.251 176.300 0.084 0.000 1.123 146 D CA -0.444 53.542 54.000 -0.022 0.000 0.833 146 D CB -0.180 40.638 40.800 0.030 0.000 0.946 146 D HN 0.699 nan 8.370 nan 0.000 0.505 147 K N -0.663 119.885 120.400 0.247 0.000 3.274 147 K HA -0.161 4.170 4.320 0.018 0.000 0.300 147 K C -0.104 176.556 176.600 0.100 0.000 1.230 147 K CA 1.271 57.693 56.287 0.225 0.000 0.884 147 K CB -2.346 30.227 32.500 0.123 0.000 1.242 147 K HN 0.614 nan 8.250 nan 0.000 0.467 148 T N -3.465 111.124 114.554 0.058 0.000 2.945 148 T HA 0.423 4.784 4.350 0.018 0.000 0.286 148 T C -1.950 172.744 174.700 -0.010 0.000 1.025 148 T CA -2.070 60.050 62.100 0.033 0.000 1.039 148 T CB 2.008 70.913 68.868 0.062 0.000 1.068 148 T HN -0.335 nan 8.240 nan 0.000 0.497 149 P HA -0.128 nan 4.420 nan 0.000 0.216 149 P C 1.056 178.342 177.300 -0.023 0.000 1.150 149 P CA 0.917 64.005 63.100 -0.020 0.000 0.843 149 P CB -0.177 31.525 31.700 0.004 0.000 0.787 150 Y N 0.615 120.856 120.300 -0.098 0.000 2.070 150 Y HA -0.133 4.427 4.550 0.017 0.000 0.279 150 Y C 2.480 178.291 175.900 -0.148 0.000 1.134 150 Y CA 2.234 60.257 58.100 -0.128 0.000 1.113 150 Y CB -1.240 37.122 38.460 -0.162 0.000 0.981 150 Y HN -0.125 nan 8.280 nan 0.000 0.487 151 G N -0.487 108.041 108.800 -0.454 0.000 2.421 151 G HA2 -0.302 3.669 3.960 0.018 0.000 0.216 151 G HA3 -0.302 3.669 3.960 0.018 0.000 0.216 151 G C 1.602 176.224 174.900 -0.462 0.000 1.171 151 G CA 0.844 45.560 45.100 -0.639 0.000 0.775 151 G HN 0.537 nan 8.290 nan 0.000 0.543 152 Q N 0.087 119.690 119.800 -0.327 0.000 2.172 152 Q HA 0.040 4.391 4.340 0.018 0.000 0.200 152 Q C 2.614 178.434 176.000 -0.299 0.000 0.964 152 Q CA 1.366 56.896 55.803 -0.456 0.000 0.855 152 Q CB -0.463 27.933 28.738 -0.571 0.000 0.918 152 Q HN 0.383 nan 8.270 nan 0.000 0.444 153 G N 1.216 109.871 108.800 -0.243 0.000 2.421 153 G HA2 -0.271 3.699 3.960 0.018 0.000 0.216 153 G HA3 -0.271 3.699 3.960 0.018 0.000 0.216 153 G C 1.310 176.100 174.900 -0.183 0.000 1.171 153 G CA 0.882 45.879 45.100 -0.172 0.000 0.775 153 G HN 0.388 nan 8.290 nan 0.000 0.543 154 L N 1.398 122.447 121.223 -0.290 0.000 2.017 154 L HA 0.179 4.530 4.340 0.018 0.000 0.208 154 L C 3.063 179.873 176.870 -0.100 0.000 1.073 154 L CA 2.201 56.899 54.840 -0.237 0.000 0.745 154 L CB -0.796 41.008 42.059 -0.425 0.000 0.894 154 L HN 0.230 nan 8.230 nan 0.000 0.432 155 A N -0.768 122.001 122.820 -0.086 0.000 1.908 155 A HA -0.236 4.095 4.320 0.018 0.000 0.218 155 A C 1.992 179.585 177.584 0.014 0.000 1.181 155 A CA 2.019 54.089 52.037 0.054 0.000 0.627 155 A CB -0.857 18.173 19.000 0.050 0.000 0.818 155 A HN 0.555 nan 8.150 nan 0.000 0.445 156 D N -0.399 119.986 120.400 -0.026 0.000 2.144 156 D HA -0.090 4.561 4.640 0.018 0.000 0.200 156 D C 1.968 178.227 176.300 -0.067 0.000 0.978 156 D CA 1.027 55.009 54.000 -0.031 0.000 0.833 156 D CB -0.256 40.508 40.800 -0.059 0.000 0.961 156 D HN 0.428 nan 8.370 nan 0.000 0.470 157 E N 0.228 120.379 120.200 -0.081 0.000 2.077 157 E HA -0.098 4.263 4.350 0.018 0.000 0.193 157 E C 2.100 178.636 176.600 -0.106 0.000 0.989 157 E CA 0.937 57.288 56.400 -0.081 0.000 0.800 157 E CB -0.435 29.221 29.700 -0.074 0.000 0.746 157 E HN 0.246 nan 8.360 nan 0.000 0.452 158 T N 1.473 115.926 114.554 -0.168 0.000 2.777 158 T HA -0.145 4.215 4.350 0.018 0.000 0.266 158 T C 1.898 176.470 174.700 -0.214 0.000 1.040 158 T CA 1.565 63.494 62.100 -0.285 0.000 1.141 158 T CB -0.050 68.391 68.868 -0.712 0.000 0.868 158 T HN 0.179 nan 8.240 nan 0.000 0.444 159 K N 1.326 121.638 120.400 -0.146 0.000 2.032 159 K HA -0.158 4.172 4.320 0.018 0.000 0.209 159 K C 2.351 178.909 176.600 -0.070 0.000 1.048 159 K CA 1.502 57.743 56.287 -0.078 0.000 0.927 159 K CB -0.139 32.344 32.500 -0.027 0.000 0.712 159 K HN 0.184 nan 8.250 nan 0.000 0.441 160 K N 0.114 120.471 120.400 -0.072 0.000 2.009 160 K HA -0.174 4.156 4.320 0.018 0.000 0.210 160 K C 2.039 178.612 176.600 -0.045 0.000 1.049 160 K CA 1.506 57.758 56.287 -0.058 0.000 0.929 160 K CB -0.272 32.196 32.500 -0.054 0.000 0.714 160 K HN 0.275 nan 8.250 nan 0.000 0.440 161 A N 0.893 123.684 122.820 -0.049 0.000 1.902 161 A HA -0.087 4.244 4.320 0.018 0.000 0.217 161 A C 2.320 179.891 177.584 -0.022 0.000 1.181 161 A CA 1.888 53.906 52.037 -0.031 0.000 0.623 161 A CB -0.802 18.180 19.000 -0.030 0.000 0.818 161 A HN 0.508 nan 8.150 nan 0.000 0.443 162 A N 0.305 123.105 122.820 -0.034 0.000 1.877 162 A HA -0.200 4.130 4.320 0.018 0.000 0.216 162 A C 1.925 179.507 177.584 -0.004 0.000 1.186 162 A CA 1.868 53.899 52.037 -0.010 0.000 0.620 162 A CB -0.689 18.300 19.000 -0.018 0.000 0.822 162 A HN 0.528 nan 8.150 nan 0.000 0.443 163 N N 0.598 119.289 118.700 -0.016 0.000 2.104 163 N HA -0.141 4.610 4.740 0.018 0.000 0.190 163 N C 1.811 177.314 175.510 -0.011 0.000 1.024 163 N CA 1.741 54.782 53.050 -0.014 0.000 0.853 163 N CB -0.627 37.843 38.487 -0.028 0.000 1.008 163 N HN 0.477 nan 8.380 nan 0.000 0.424 164 A N 0.310 123.121 122.820 -0.014 0.000 1.969 164 A HA 0.124 4.454 4.320 0.018 0.000 0.218 164 A C 2.017 179.597 177.584 -0.006 0.000 1.169 164 A CA 1.643 53.674 52.037 -0.011 0.000 0.635 164 A CB -0.467 18.525 19.000 -0.012 0.000 0.810 164 A HN 0.310 nan 8.150 nan 0.000 0.445 165 A N -2.101 120.717 122.820 -0.003 0.000 2.275 165 A HA 0.451 4.782 4.320 0.018 0.000 0.212 165 A C 1.540 179.125 177.584 0.000 0.000 1.201 165 A CA 1.084 53.120 52.037 -0.001 0.000 0.843 165 A CB -0.625 18.377 19.000 0.004 0.000 0.873 165 A HN 1.772 nan 8.150 nan 0.000 0.492 166 G N -1.947 106.855 108.800 0.003 0.000 2.168 166 G HA2 -0.141 3.830 3.960 0.018 0.000 0.197 166 G HA3 -0.141 3.830 3.960 0.018 0.000 0.197 166 G C -0.030 174.880 174.900 0.016 0.000 0.997 166 G CA -0.032 45.072 45.100 0.006 0.000 0.658 166 G HN 0.722 nan 8.290 nan 0.000 0.513 167 V N 2.020 121.948 119.914 0.023 0.000 2.350 167 V HA 0.597 4.728 4.120 0.018 0.000 0.276 167 V C 0.357 176.469 176.094 0.029 0.000 1.028 167 V CA -0.059 62.264 62.300 0.038 0.000 0.860 167 V CB 1.470 33.330 31.823 0.063 0.000 0.990 167 V HN 0.248 nan 8.190 nan 0.000 0.453 168 T N 5.613 120.185 114.554 0.030 0.000 2.743 168 T HA 0.271 4.632 4.350 0.018 0.000 0.292 168 T C 0.092 174.816 174.700 0.039 0.000 0.972 168 T CA -0.489 61.626 62.100 0.025 0.000 0.967 168 T CB 0.656 69.534 68.868 0.017 0.000 0.926 168 T HN 0.846 nan 8.240 nan 0.000 0.459 169 E N 3.231 123.460 120.200 0.048 0.000 2.404 169 E HA 0.037 4.398 4.350 0.018 0.000 0.261 169 E C 1.050 177.689 176.600 0.066 0.000 1.074 169 E CA -0.411 56.032 56.400 0.071 0.000 0.917 169 E CB 0.866 30.629 29.700 0.105 0.000 0.965 169 E HN 0.402 nan 8.360 nan 0.000 0.433 170 V N -0.513 119.441 119.914 0.067 0.000 3.354 170 V HA 0.291 4.422 4.120 0.018 0.000 0.258 170 V C 1.009 177.146 176.094 0.071 0.000 1.159 170 V CA 0.293 62.628 62.300 0.058 0.000 1.125 170 V CB -0.501 31.349 31.823 0.045 0.000 0.774 170 V HN 0.564 nan 8.190 nan 0.000 0.464 171 M N 0.086 119.743 119.600 0.095 0.000 2.421 171 M HA 0.523 5.013 4.480 0.018 0.000 0.287 171 M C -1.957 174.456 176.300 0.188 0.000 1.183 171 M CA -0.485 54.884 55.300 0.114 0.000 0.916 171 M CB 3.422 36.066 32.600 0.073 0.000 1.701 171 M HN 0.190 nan 8.290 nan 0.000 0.470 172 Y N 2.263 122.597 120.300 0.057 0.000 2.322 172 Y HA 0.503 5.063 4.550 0.018 0.000 0.324 172 Y C -1.462 174.485 175.900 0.080 0.000 1.027 172 Y CA -0.353 57.796 58.100 0.082 0.000 1.179 172 Y CB 1.164 39.670 38.460 0.077 0.000 1.136 172 Y HN 0.566 nan 8.280 nan 0.000 0.449 173 E N 3.644 123.665 120.200 -0.299 0.000 2.340 173 E HA 0.539 4.900 4.350 0.018 0.000 0.273 173 E C -1.017 175.248 176.600 -0.557 0.000 0.891 173 E CA -0.978 55.271 56.400 -0.251 0.000 0.757 173 E CB 2.313 31.953 29.700 -0.100 0.000 1.231 173 E HN 0.830 nan 8.360 nan 0.000 0.439 174 G N 0.190 108.671 108.800 -0.533 0.000 2.420 174 G HA2 0.611 4.582 3.960 0.018 0.000 0.331 174 G HA3 0.611 4.582 3.960 0.018 0.000 0.331 174 G C -0.335 174.408 174.900 -0.261 0.000 1.168 174 G CA -0.569 44.049 45.100 -0.803 0.000 0.936 174 G HN 0.263 nan 8.290 nan 0.000 0.479 175 V N -0.781 119.057 119.914 -0.127 0.000 3.074 175 V HA 0.638 4.769 4.120 0.018 0.000 0.314 175 V C -0.675 175.471 176.094 0.086 0.000 1.117 175 V CA -1.651 60.688 62.300 0.064 0.000 1.014 175 V CB 2.157 34.150 31.823 0.282 0.000 1.057 175 V HN 0.584 nan 8.190 nan 0.000 0.438 176 N N 1.088 119.832 118.700 0.073 0.000 2.472 176 N HA 0.401 5.152 4.740 0.018 0.000 0.277 176 N C -0.276 175.298 175.510 0.106 0.000 1.081 176 N CA -0.290 52.800 53.050 0.067 0.000 0.973 176 N CB 1.892 40.391 38.487 0.020 0.000 1.105 176 N HN 0.656 nan 8.380 nan 0.000 0.470 177 V N 1.556 121.542 119.914 0.119 0.000 2.617 177 V HA 0.129 4.259 4.120 0.018 0.000 0.304 177 V C 1.556 177.696 176.094 0.077 0.000 1.040 177 V CA 1.496 63.874 62.300 0.130 0.000 1.149 177 V CB 0.233 32.125 31.823 0.116 0.000 0.914 177 V HN 1.072 nan 8.190 nan 0.000 0.487 178 G N 3.892 112.735 108.800 0.071 0.000 2.234 178 G HA2 -0.188 3.782 3.960 0.018 0.000 0.235 178 G HA3 -0.188 3.782 3.960 0.018 0.000 0.235 178 G C -0.038 174.845 174.900 -0.027 0.000 0.997 178 G CA 0.049 45.162 45.100 0.023 0.000 0.623 178 G HN 0.671 nan 8.290 nan 0.000 0.514 179 D N 0.357 120.724 120.400 -0.055 0.000 2.382 179 D HA 0.556 5.207 4.640 0.018 0.000 0.245 179 D C 1.322 177.419 176.300 -0.337 0.000 1.120 179 D CA 0.166 54.048 54.000 -0.197 0.000 0.890 179 D CB 0.978 41.633 40.800 -0.242 0.000 1.201 179 D HN 0.410 nan 8.370 nan 0.000 0.433 180 K N 0.388 120.541 120.400 -0.411 0.000 2.491 180 K HA 0.053 4.384 4.320 0.018 0.000 0.211 180 K C -0.317 176.019 176.600 -0.439 0.000 1.210 180 K CA -0.289 55.792 56.287 -0.343 0.000 1.003 180 K CB 1.099 33.523 32.500 -0.127 0.000 1.009 180 K HN 0.222 nan 8.250 nan 0.000 0.577 181 D N 0.232 120.318 120.400 -0.524 0.000 2.412 181 D HA 0.152 4.803 4.640 0.018 0.000 0.224 181 D C -0.475 175.527 176.300 -0.496 0.000 1.093 181 D CA -0.459 53.325 54.000 -0.360 0.000 0.850 181 D CB 0.405 41.079 40.800 -0.211 0.000 1.046 181 D HN -0.067 nan 8.370 nan 0.000 0.507 182 F N 1.354 121.251 119.950 -0.088 0.000 2.654 182 F HA 0.058 4.595 4.527 0.018 0.000 0.303 182 F C 2.352 178.104 175.800 -0.080 0.000 1.099 182 F CA -0.256 57.687 58.000 -0.095 0.000 1.270 182 F CB 0.150 39.068 39.000 -0.136 0.000 1.024 182 F HN 0.307 nan 8.300 nan 0.000 0.548 183 S N 0.274 116.002 115.700 0.047 0.000 2.382 183 S HA -0.216 4.265 4.470 0.018 0.000 0.228 183 S C 2.349 176.958 174.600 0.015 0.000 1.027 183 S CA 1.041 59.254 58.200 0.022 0.000 0.991 183 S CB -0.655 62.542 63.200 -0.005 0.000 0.823 183 S HN 0.268 nan 8.310 nan 0.000 0.469 184 A N 1.804 124.627 122.820 0.004 0.000 1.898 184 A HA 0.111 4.442 4.320 0.018 0.000 0.216 184 A C 2.237 179.831 177.584 0.017 0.000 1.181 184 A CA 1.498 53.536 52.037 0.002 0.000 0.620 184 A CB -0.857 18.137 19.000 -0.011 0.000 0.819 184 A HN 0.517 nan 8.150 nan 0.000 0.442 185 L N 0.008 121.255 121.223 0.041 0.000 2.017 185 L HA -0.085 4.265 4.340 0.018 0.000 0.208 185 L C 2.221 179.106 176.870 0.025 0.000 1.073 185 L CA 1.731 56.599 54.840 0.047 0.000 0.745 185 L CB -0.436 41.685 42.059 0.103 0.000 0.894 185 L HN 0.427 nan 8.230 nan 0.000 0.432 186 I N -1.084 119.501 120.570 0.026 0.000 2.208 186 I HA -0.313 3.867 4.170 0.018 0.000 0.245 186 I C 2.405 178.518 176.117 -0.006 0.000 1.097 186 I CA 1.428 62.725 61.300 -0.005 0.000 1.363 186 I CB -0.419 37.575 38.000 -0.009 0.000 1.051 186 I HN 0.232 nan 8.210 nan 0.000 0.413 187 S N 0.303 116.004 115.700 0.001 0.000 2.368 187 S HA -0.238 4.243 4.470 0.018 0.000 0.225 187 S C 1.998 176.599 174.600 0.001 0.000 1.030 187 S CA 1.434 59.633 58.200 -0.002 0.000 0.999 187 S CB -0.219 62.980 63.200 -0.001 0.000 0.844 187 S HN 0.358 nan 8.310 nan 0.000 0.459 188 K N 0.878 121.281 120.400 0.005 0.000 2.057 188 K HA -0.028 4.302 4.320 0.018 0.000 0.207 188 K C 2.153 178.757 176.600 0.007 0.000 1.049 188 K CA 1.266 57.558 56.287 0.008 0.000 0.931 188 K CB -0.188 32.320 32.500 0.012 0.000 0.714 188 K HN 0.309 nan 8.250 nan 0.000 0.440 189 M N 0.530 120.131 119.600 0.002 0.000 2.159 189 M HA -0.166 4.324 4.480 0.018 0.000 0.263 189 M C 2.097 178.395 176.300 -0.004 0.000 1.063 189 M CA 1.610 56.910 55.300 -0.001 0.000 1.110 189 M CB -0.166 32.426 32.600 -0.013 0.000 1.374 189 M HN 0.092 nan 8.290 nan 0.000 0.411 190 K N 0.256 120.652 120.400 -0.007 0.000 2.026 190 K HA -0.223 4.108 4.320 0.018 0.000 0.208 190 K C 1.889 178.488 176.600 -0.001 0.000 1.048 190 K CA 1.635 57.917 56.287 -0.007 0.000 0.929 190 K CB -0.270 32.225 32.500 -0.009 0.000 0.713 190 K HN 0.371 nan 8.250 nan 0.000 0.439 191 E N 0.435 120.635 120.200 0.002 0.000 2.204 191 E HA -0.156 4.205 4.350 0.018 0.000 0.195 191 E C 1.413 178.018 176.600 0.008 0.000 0.990 191 E CA 0.934 57.337 56.400 0.005 0.000 0.821 191 E CB 0.049 29.753 29.700 0.005 0.000 0.750 191 E HN 0.319 nan 8.360 nan 0.000 0.477 192 A N -0.090 122.736 122.820 0.009 0.000 2.251 192 A HA 0.280 4.611 4.320 0.018 0.000 0.209 192 A C 1.633 179.225 177.584 0.013 0.000 1.187 192 A CA 0.736 52.781 52.037 0.014 0.000 0.823 192 A CB -0.285 18.727 19.000 0.019 0.000 0.846 192 A HN 0.436 nan 8.150 nan 0.000 0.486 193 G N -0.827 107.978 108.800 0.009 0.000 2.160 193 G HA2 -0.197 3.773 3.960 0.018 0.000 0.251 193 G HA3 -0.197 3.773 3.960 0.018 0.000 0.251 193 G C 0.190 175.094 174.900 0.007 0.000 1.008 193 G CA 0.152 45.257 45.100 0.008 0.000 0.724 193 G HN 0.747 nan 8.290 nan 0.000 0.514 194 V N 1.012 120.927 119.914 0.003 0.000 2.599 194 V HA 0.374 4.505 4.120 0.018 0.000 0.300 194 V C 1.550 177.634 176.094 -0.017 0.000 1.034 194 V CA 1.407 63.705 62.300 -0.002 0.000 1.115 194 V CB 1.464 33.285 31.823 -0.004 0.000 0.934 194 V HN 1.063 nan 8.190 nan 0.000 0.485 195 S N 4.017 119.702 115.700 -0.025 0.000 2.632 195 S HA 0.381 4.862 4.470 0.018 0.000 0.237 195 S C 0.050 174.587 174.600 -0.105 0.000 1.037 195 S CA -0.255 57.917 58.200 -0.048 0.000 1.009 195 S CB 0.510 63.695 63.200 -0.025 0.000 0.974 195 S HN 0.401 nan 8.310 nan 0.000 0.544 196 I N 2.341 122.851 120.570 -0.100 0.000 2.534 196 I HA 0.492 4.673 4.170 0.018 0.000 0.288 196 I C -1.283 174.803 176.117 -0.051 0.000 1.077 196 I CA -0.771 60.440 61.300 -0.148 0.000 1.051 196 I CB 1.998 39.863 38.000 -0.226 0.000 1.234 196 I HN 0.186 nan 8.210 nan 0.000 0.425 197 I N 6.428 126.969 120.570 -0.047 0.000 2.355 197 I HA 0.245 4.426 4.170 0.018 0.000 0.288 197 I C -0.778 175.380 176.117 0.069 0.000 0.999 197 I CA -0.764 60.539 61.300 0.006 0.000 1.163 197 I CB 1.472 39.438 38.000 -0.057 0.000 1.316 197 I HN 0.427 nan 8.210 nan 0.000 0.454 198 Y N 7.140 127.465 120.300 0.041 0.000 2.350 198 Y HA 0.225 4.785 4.550 0.017 0.000 0.340 198 Y C -0.737 175.242 175.900 0.131 0.000 1.006 198 Y CA -0.365 57.778 58.100 0.072 0.000 1.166 198 Y CB 1.020 39.514 38.460 0.058 0.000 1.168 198 Y HN 0.584 nan 8.280 nan 0.000 0.502 199 W N 7.842 128.719 121.300 -0.706 0.000 2.361 199 W HA 0.537 5.208 4.660 0.019 0.000 0.314 199 W C -1.002 175.210 176.519 -0.511 0.000 1.041 199 W CA -1.150 55.920 57.345 -0.459 0.000 1.241 199 W CB 1.490 30.738 29.460 -0.354 0.000 1.279 199 W HN 0.879 nan 8.180 nan 0.000 0.436 200 G N 3.679 111.919 108.800 -0.933 0.000 2.571 200 G HA2 0.522 4.493 3.960 0.018 0.000 0.327 200 G HA3 0.522 4.493 3.960 0.018 0.000 0.327 200 G C -0.118 173.956 174.900 -1.377 0.000 1.008 200 G CA 0.249 44.809 45.100 -0.901 0.000 1.136 200 G HN 0.838 nan 8.290 nan 0.000 0.444 201 G N 0.737 108.804 108.800 -1.222 0.000 2.336 201 G HA2 0.351 4.322 3.960 0.018 0.000 0.286 201 G HA3 0.351 4.322 3.960 0.018 0.000 0.286 201 G C -0.895 174.080 174.900 0.126 0.000 1.269 201 G CA -0.931 43.786 45.100 -0.637 0.000 0.873 201 G HN 0.579 nan 8.290 nan 0.000 0.494 202 L N -0.637 120.868 121.223 0.470 0.000 2.492 202 L HA 0.490 4.841 4.340 0.018 0.000 0.263 202 L C 1.937 179.098 176.870 0.484 0.000 1.062 202 L CA -0.434 54.681 54.840 0.457 0.000 0.817 202 L CB 1.295 43.567 42.059 0.356 0.000 1.441 202 L HN 0.979 nan 8.230 nan 0.000 0.493 203 H N -2.427 116.844 119.070 0.335 0.000 2.428 203 H HA -0.044 4.522 4.556 0.018 0.000 0.296 203 H C 1.465 176.834 175.328 0.069 0.000 1.062 203 H CA 1.412 57.576 56.048 0.195 0.000 1.350 203 H CB -0.327 29.579 29.762 0.241 0.000 1.403 203 H HN 0.524 nan 8.280 nan 0.000 0.533 204 T N 0.815 114.974 114.554 -0.658 0.000 2.643 204 T HA -0.149 4.211 4.350 0.018 0.000 0.264 204 T C 1.673 176.237 174.700 -0.227 0.000 1.045 204 T CA 1.829 63.647 62.100 -0.470 0.000 1.155 204 T CB -0.197 68.472 68.868 -0.331 0.000 0.863 204 T HN 0.405 nan 8.240 nan 0.000 0.420 205 E N 1.269 121.380 120.200 -0.149 0.000 2.110 205 E HA 0.044 4.405 4.350 0.018 0.000 0.193 205 E C 2.346 178.461 176.600 -0.809 0.000 0.988 205 E CA 1.014 57.229 56.400 -0.308 0.000 0.804 205 E CB -0.547 29.084 29.700 -0.116 0.000 0.745 205 E HN 0.484 nan 8.360 nan 0.000 0.458 206 A N 0.617 122.975 122.820 -0.769 0.000 1.883 206 A HA -0.119 4.212 4.320 0.018 0.000 0.217 206 A C 2.471 179.718 177.584 -0.562 0.000 1.186 206 A CA 1.906 53.426 52.037 -0.862 0.000 0.624 206 A CB -1.310 17.427 19.000 -0.439 0.000 0.822 206 A HN 0.368 nan 8.150 nan 0.000 0.444 207 G N -0.510 108.071 108.800 -0.365 0.000 2.408 207 G HA2 -0.102 3.869 3.960 0.018 0.000 0.217 207 G HA3 -0.102 3.869 3.960 0.018 0.000 0.217 207 G C 1.559 176.298 174.900 -0.268 0.000 1.150 207 G CA 0.960 45.891 45.100 -0.283 0.000 0.776 207 G HN 0.426 nan 8.290 nan 0.000 0.542 208 L N -0.014 121.049 121.223 -0.267 0.000 2.027 208 L HA 0.009 4.359 4.340 0.018 0.000 0.206 208 L C 2.838 179.545 176.870 -0.271 0.000 1.074 208 L CA 0.738 55.480 54.840 -0.164 0.000 0.745 208 L CB -0.325 41.758 42.059 0.040 0.000 0.898 208 L HN 0.183 nan 8.230 nan 0.000 0.433 209 I N -0.243 119.967 120.570 -0.600 0.000 2.226 209 I HA -0.320 3.861 4.170 0.018 0.000 0.245 209 I C 2.424 178.305 176.117 -0.393 0.000 1.100 209 I CA 1.479 62.387 61.300 -0.653 0.000 1.374 209 I CB -0.205 37.219 38.000 -0.961 0.000 1.057 209 I HN 0.174 nan 8.210 nan 0.000 0.413 210 I N 0.323 120.665 120.570 -0.380 0.000 2.127 210 I HA -0.328 3.853 4.170 0.018 0.000 0.241 210 I C 2.825 178.814 176.117 -0.214 0.000 1.075 210 I CA 1.449 62.576 61.300 -0.289 0.000 1.334 210 I CB -0.401 37.413 38.000 -0.310 0.000 1.040 210 I HN 0.182 nan 8.210 nan 0.000 0.405 211 R N 0.732 121.116 120.500 -0.194 0.000 2.073 211 R HA -0.213 4.137 4.340 0.018 0.000 0.234 211 R C 2.326 178.565 176.300 -0.103 0.000 1.134 211 R CA 1.724 57.743 56.100 -0.135 0.000 0.952 211 R CB -0.114 30.119 30.300 -0.111 0.000 0.850 211 R HN 0.431 nan 8.270 nan 0.000 0.433 212 Q N -0.543 119.199 119.800 -0.097 0.000 2.123 212 Q HA -0.057 4.293 4.340 0.018 0.000 0.199 212 Q C 2.145 178.104 176.000 -0.068 0.000 0.966 212 Q CA 1.267 57.036 55.803 -0.057 0.000 0.845 212 Q CB -0.041 28.692 28.738 -0.007 0.000 0.907 212 Q HN 0.417 nan 8.270 nan 0.000 0.439 213 A N 1.432 124.189 122.820 -0.104 0.000 1.883 213 A HA -0.194 4.137 4.320 0.018 0.000 0.217 213 A C 2.330 179.867 177.584 -0.077 0.000 1.186 213 A CA 1.783 53.762 52.037 -0.096 0.000 0.624 213 A CB -0.894 18.028 19.000 -0.130 0.000 0.822 213 A HN 0.403 nan 8.150 nan 0.000 0.444 214 A N -0.323 122.445 122.820 -0.087 0.000 1.933 214 A HA -0.192 4.139 4.320 0.018 0.000 0.218 214 A C 1.840 179.393 177.584 -0.052 0.000 1.175 214 A CA 2.183 54.178 52.037 -0.070 0.000 0.628 214 A CB -0.694 18.257 19.000 -0.082 0.000 0.814 214 A HN 0.575 nan 8.150 nan 0.000 0.444 215 D N -0.854 119.516 120.400 -0.050 0.000 2.178 215 D HA -0.116 4.534 4.640 0.018 0.000 0.202 215 D C 1.938 178.220 176.300 -0.030 0.000 0.974 215 D CA 1.196 55.174 54.000 -0.036 0.000 0.841 215 D CB -0.098 40.682 40.800 -0.034 0.000 0.953 215 D HN 0.570 nan 8.370 nan 0.000 0.478 216 Q N -1.096 118.685 119.800 -0.032 0.000 2.360 216 Q HA 0.236 4.587 4.340 0.018 0.000 0.202 216 Q C 0.950 176.936 176.000 -0.024 0.000 0.915 216 Q CA 0.423 56.211 55.803 -0.025 0.000 0.943 216 Q CB 0.886 29.611 28.738 -0.023 0.000 1.064 216 Q HN 0.360 nan 8.270 nan 0.000 0.511 217 G N 1.699 110.482 108.800 -0.027 0.000 2.137 217 G HA2 -0.248 3.722 3.960 0.018 0.000 0.237 217 G HA3 -0.248 3.722 3.960 0.018 0.000 0.237 217 G C -0.383 174.502 174.900 -0.025 0.000 1.002 217 G CA -0.028 45.058 45.100 -0.023 0.000 0.702 217 G HN 0.284 nan 8.290 nan 0.000 0.515 218 L N 0.776 121.978 121.223 -0.034 0.000 2.261 218 L HA 0.668 5.019 4.340 0.018 0.000 0.289 218 L C 0.554 177.398 176.870 -0.044 0.000 1.059 218 L CA -0.894 53.924 54.840 -0.037 0.000 0.816 218 L CB 0.799 42.831 42.059 -0.045 0.000 1.191 218 L HN 0.161 nan 8.230 nan 0.000 0.431 219 K N 4.898 125.278 120.400 -0.034 0.000 2.183 219 K HA 0.667 4.998 4.320 0.018 0.000 0.272 219 K C -0.984 175.590 176.600 -0.043 0.000 1.113 219 K CA 0.012 56.279 56.287 -0.034 0.000 0.949 219 K CB 0.107 32.596 32.500 -0.018 0.000 1.365 219 K HN 0.802 nan 8.250 nan 0.000 0.420 220 A N 3.698 126.480 122.820 -0.063 0.000 2.515 220 A HA 0.398 4.729 4.320 0.018 0.000 0.298 220 A C -1.471 176.054 177.584 -0.099 0.000 1.059 220 A CA -0.923 51.066 52.037 -0.080 0.000 0.698 220 A CB 1.294 20.246 19.000 -0.081 0.000 1.289 220 A HN 0.613 nan 8.150 nan 0.000 0.404 221 K N 1.996 122.323 120.400 -0.121 0.000 2.211 221 K HA 0.551 4.882 4.320 0.018 0.000 0.275 221 K C -1.203 175.321 176.600 -0.127 0.000 1.024 221 K CA -0.458 55.758 56.287 -0.119 0.000 0.887 221 K CB 0.939 33.360 32.500 -0.131 0.000 1.084 221 K HN 0.704 nan 8.250 nan 0.000 0.463 222 L N 5.001 126.151 121.223 -0.121 0.000 2.326 222 L HA 0.344 4.695 4.340 0.018 0.000 0.278 222 L C -1.217 175.611 176.870 -0.070 0.000 1.092 222 L CA -0.498 54.270 54.840 -0.120 0.000 0.810 222 L CB 1.275 43.221 42.059 -0.189 0.000 1.153 222 L HN 0.370 nan 8.230 nan 0.000 0.439 223 V N 4.699 124.586 119.914 -0.044 0.000 2.540 223 V HA 0.664 4.794 4.120 0.018 0.000 0.302 223 V C -0.181 175.797 176.094 -0.194 0.000 1.035 223 V CA -0.285 62.017 62.300 0.004 0.000 0.873 223 V CB 1.489 33.419 31.823 0.178 0.000 0.992 223 V HN 0.902 nan 8.190 nan 0.000 0.428 224 S N 2.150 117.771 115.700 -0.131 0.000 2.903 224 S HA 0.905 5.385 4.470 0.018 0.000 0.314 224 S C 0.040 174.605 174.600 -0.059 0.000 1.177 224 S CA 0.216 58.264 58.200 -0.254 0.000 0.859 224 S CB 1.761 64.956 63.200 -0.009 0.000 1.265 224 S HN 1.047 nan 8.310 nan 0.000 0.584 225 G N 0.146 108.933 108.800 -0.022 0.000 3.119 225 G HA2 0.415 4.386 3.960 0.018 0.000 0.206 225 G HA3 0.415 4.386 3.960 0.018 0.000 0.206 225 G C -0.540 174.443 174.900 0.139 0.000 1.313 225 G CA 0.102 45.247 45.100 0.075 0.000 1.010 225 G HN 0.726 nan 8.290 nan 0.000 0.578 226 D N -0.893 119.630 120.400 0.206 0.000 2.363 226 D HA 0.071 4.721 4.640 0.018 0.000 0.226 226 D C 1.772 178.176 176.300 0.173 0.000 1.020 226 D CA 0.623 54.769 54.000 0.243 0.000 0.892 226 D CB -0.359 40.776 40.800 0.558 0.000 0.900 226 D HN 0.437 nan 8.370 nan 0.000 0.531 227 G N 0.935 109.837 108.800 0.170 0.000 2.813 227 G HA2 0.016 3.987 3.960 0.018 0.000 0.209 227 G HA3 0.016 3.987 3.960 0.018 0.000 0.209 227 G C 1.323 176.376 174.900 0.255 0.000 1.150 227 G CA 0.372 45.541 45.100 0.114 0.000 0.785 227 G HN 0.543 nan 8.290 nan 0.000 0.535 228 I N -1.109 119.619 120.570 0.263 0.000 4.025 228 I HA 0.289 4.470 4.170 0.018 0.000 0.336 228 I C 0.611 176.927 176.117 0.331 0.000 1.390 228 I CA -0.401 61.102 61.300 0.337 0.000 1.099 228 I CB 0.851 38.974 38.000 0.204 0.000 1.049 228 I HN -0.112 nan 8.210 nan 0.000 0.394 229 V N 0.265 120.282 119.914 0.172 0.000 2.055 229 V HA 0.426 4.557 4.120 0.018 0.000 0.248 229 V C 0.205 176.315 176.094 0.026 0.000 1.476 229 V CA 0.125 62.275 62.300 -0.251 0.000 1.417 229 V CB -1.531 29.578 31.823 -1.190 0.000 1.465 229 V HN 0.432 nan 8.190 nan 0.000 0.502 230 S N 2.338 118.113 115.700 0.126 0.000 2.541 230 S HA 0.400 4.881 4.470 0.018 0.000 0.271 230 S C 0.671 175.328 174.600 0.095 0.000 1.133 230 S CA -0.240 57.868 58.200 -0.152 0.000 0.876 230 S CB 1.933 64.616 63.200 -0.862 0.000 1.105 230 S HN 0.617 nan 8.310 nan 0.000 0.470 231 N N 2.291 121.010 118.700 0.032 0.000 2.184 231 N HA -0.158 4.593 4.740 0.018 0.000 0.190 231 N C 1.216 176.752 175.510 0.043 0.000 1.011 231 N CA 2.099 55.201 53.050 0.088 0.000 0.867 231 N CB -0.017 38.458 38.487 -0.020 0.000 0.993 231 N HN 0.606 nan 8.380 nan 0.000 0.433 232 E N 0.111 120.256 120.200 -0.092 0.000 2.204 232 E HA -0.161 4.200 4.350 0.018 0.000 0.195 232 E C 1.894 178.518 176.600 0.040 0.000 0.990 232 E CA 0.342 56.707 56.400 -0.058 0.000 0.821 232 E CB -0.501 29.108 29.700 -0.151 0.000 0.750 232 E HN 0.454 nan 8.360 nan 0.000 0.477 233 L N 0.944 122.179 121.223 0.020 0.000 2.012 233 L HA -0.171 4.180 4.340 0.018 0.000 0.210 233 L C 2.178 178.959 176.870 -0.149 0.000 1.073 233 L CA 2.306 57.112 54.840 -0.057 0.000 0.748 233 L CB -0.657 41.236 42.059 -0.276 0.000 0.891 233 L HN 0.072 nan 8.230 nan 0.000 0.431 234 A N -1.705 121.072 122.820 -0.072 0.000 1.969 234 A HA -0.138 4.193 4.320 0.018 0.000 0.218 234 A C 2.345 179.937 177.584 0.012 0.000 1.169 234 A CA 1.708 53.739 52.037 -0.010 0.000 0.635 234 A CB -0.812 18.330 19.000 0.236 0.000 0.810 234 A HN 0.547 nan 8.150 nan 0.000 0.445 235 S N -0.094 115.624 115.700 0.029 0.000 2.368 235 S HA -0.098 4.382 4.470 0.018 0.000 0.225 235 S C 1.778 176.377 174.600 -0.001 0.000 1.030 235 S CA 1.521 59.734 58.200 0.023 0.000 0.999 235 S CB -0.409 62.805 63.200 0.024 0.000 0.844 235 S HN 0.575 nan 8.310 nan 0.000 0.459 236 I N 1.273 121.834 120.570 -0.014 0.000 2.277 236 I HA -0.075 4.105 4.170 0.018 0.000 0.243 236 I C 2.647 178.718 176.117 -0.078 0.000 1.094 236 I CA 1.022 62.300 61.300 -0.037 0.000 1.393 236 I CB -0.421 37.558 38.000 -0.035 0.000 1.078 236 I HN 0.257 nan 8.210 nan 0.000 0.417 237 A N 0.476 123.222 122.820 -0.123 0.000 2.014 237 A HA 0.258 4.589 4.320 0.018 0.000 0.218 237 A C 1.576 179.074 177.584 -0.143 0.000 1.163 237 A CA 1.108 53.043 52.037 -0.170 0.000 0.652 237 A CB -0.874 17.968 19.000 -0.262 0.000 0.808 237 A HN 0.544 nan 8.150 nan 0.000 0.449 238 G N -0.553 108.186 108.800 -0.102 0.000 2.598 238 G HA2 -0.277 3.693 3.960 0.018 0.000 0.244 238 G HA3 -0.277 3.693 3.960 0.018 0.000 0.244 238 G C 0.154 174.969 174.900 -0.141 0.000 1.302 238 G CA 0.216 45.277 45.100 -0.066 0.000 0.903 238 G HN 0.206 nan 8.290 nan 0.000 0.575 239 D N 0.509 120.856 120.400 -0.089 0.000 2.309 239 D HA 0.073 4.724 4.640 0.018 0.000 0.212 239 D C 2.616 178.716 176.300 -0.334 0.000 0.968 239 D CA 1.662 55.556 54.000 -0.177 0.000 0.882 239 D CB -0.571 40.258 40.800 0.049 0.000 0.918 239 D HN 0.889 nan 8.370 nan 0.000 0.503 240 A N 0.581 123.261 122.820 -0.233 0.000 2.125 240 A HA -0.104 4.226 4.320 0.018 0.000 0.219 240 A C 2.304 179.711 177.584 -0.295 0.000 1.156 240 A CA 0.572 52.479 52.037 -0.217 0.000 0.671 240 A CB -0.528 18.373 19.000 -0.166 0.000 0.794 240 A HN 0.196 nan 8.150 nan 0.000 0.459 241 V N 0.337 120.003 119.914 -0.413 0.000 2.594 241 V HA -0.136 3.995 4.120 0.018 0.000 0.253 241 V C 1.099 176.973 176.094 -0.368 0.000 1.069 241 V CA 1.387 63.420 62.300 -0.445 0.000 1.082 241 V CB -0.604 30.921 31.823 -0.497 0.000 0.680 241 V HN 0.723 nan 8.190 nan 0.000 0.469 242 E N -0.482 119.422 120.200 -0.493 0.000 2.558 242 E HA 0.239 4.600 4.350 0.018 0.000 0.255 242 E C 1.173 177.763 176.600 -0.017 0.000 0.968 242 E CA 0.793 57.069 56.400 -0.206 0.000 0.939 242 E CB -0.006 29.616 29.700 -0.130 0.000 0.921 242 E HN 0.551 nan 8.360 nan 0.000 0.477 243 G N 3.201 112.073 108.800 0.119 0.000 2.213 243 G HA2 -0.265 3.706 3.960 0.018 0.000 0.236 243 G HA3 -0.265 3.706 3.960 0.018 0.000 0.236 243 G C 0.445 175.422 174.900 0.127 0.000 0.991 243 G CA 0.174 45.349 45.100 0.125 0.000 0.629 243 G HN 0.640 nan 8.290 nan 0.000 0.517 244 T N 1.768 116.376 114.554 0.091 0.000 2.937 244 T HA 0.473 4.833 4.350 0.018 0.000 0.316 244 T C 0.536 175.399 174.700 0.271 0.000 1.079 244 T CA 0.482 62.610 62.100 0.048 0.000 1.131 244 T CB 0.899 69.621 68.868 -0.244 0.000 1.000 244 T HN 0.402 nan 8.240 nan 0.000 0.549 245 L N 3.865 125.204 121.223 0.193 0.000 2.354 245 L HA 0.666 5.017 4.340 0.018 0.000 0.269 245 L C 0.133 177.130 176.870 0.212 0.000 1.005 245 L CA -1.034 53.941 54.840 0.225 0.000 0.819 245 L CB 1.603 43.729 42.059 0.112 0.000 1.311 245 L HN 0.775 nan 8.230 nan 0.000 0.423 246 N N -0.557 118.294 118.700 0.251 0.000 2.598 246 N HA 0.273 5.023 4.740 0.018 0.000 0.263 246 N C -1.229 174.434 175.510 0.255 0.000 1.254 246 N CA -0.630 52.548 53.050 0.213 0.000 0.863 246 N CB 2.170 40.798 38.487 0.236 0.000 1.586 246 N HN 0.496 nan 8.380 nan 0.000 0.491 247 T N -1.243 113.447 114.554 0.228 0.000 2.909 247 T HA 0.691 5.051 4.350 0.018 0.000 0.289 247 T C -0.488 174.508 174.700 0.493 0.000 1.005 247 T CA -0.287 62.008 62.100 0.325 0.000 1.084 247 T CB 0.651 69.618 68.868 0.165 0.000 0.975 247 T HN 0.493 nan 8.240 nan 0.000 0.509 248 F N -0.316 119.915 119.950 0.469 0.000 2.744 248 F HA 0.569 5.107 4.527 0.019 0.000 0.311 248 F C 0.151 176.179 175.800 0.379 0.000 1.144 248 F CA -0.644 57.561 58.000 0.342 0.000 0.938 248 F CB 0.779 39.668 39.000 -0.186 0.000 1.292 248 F HN 1.016 nan 8.300 nan 0.000 0.444 249 G N 2.422 110.806 108.800 -0.693 0.000 2.684 249 G HA2 0.443 4.414 3.960 0.018 0.000 0.255 249 G HA3 0.443 4.414 3.960 0.018 0.000 0.255 249 G C -2.701 172.098 174.900 -0.168 0.000 1.219 249 G CA -1.137 43.659 45.100 -0.507 0.000 0.901 249 G HN 0.444 nan 8.290 nan 0.000 0.548 250 P HA 0.044 nan 4.420 nan 0.000 0.266 250 P C -0.491 176.895 177.300 0.143 0.000 1.195 250 P CA -0.173 62.983 63.100 0.093 0.000 0.768 250 P CB 0.746 32.451 31.700 0.008 0.000 0.838 251 D N 4.269 124.855 120.400 0.309 0.000 2.346 251 D HA 0.056 4.707 4.640 0.018 0.000 0.260 251 D C -1.435 174.952 176.300 0.145 0.000 1.252 251 D CA -1.878 52.315 54.000 0.321 0.000 0.895 251 D CB 0.498 41.519 40.800 0.369 0.000 1.097 251 D HN 0.156 nan 8.370 nan 0.000 0.489 252 P HA -0.072 nan 4.420 nan 0.000 0.225 252 P C 1.215 178.516 177.300 0.003 0.000 1.156 252 P CA 0.888 63.984 63.100 -0.007 0.000 0.787 252 P CB -0.049 31.595 31.700 -0.093 0.000 0.802 253 T N -2.995 111.578 114.554 0.031 0.000 3.007 253 T HA -0.045 4.316 4.350 0.018 0.000 0.270 253 T C 1.542 176.240 174.700 -0.003 0.000 1.107 253 T CA 0.855 62.955 62.100 -0.000 0.000 1.118 253 T CB -1.055 67.803 68.868 -0.018 0.000 0.889 253 T HN 0.089 nan 8.240 nan 0.000 0.506 254 L N -0.495 120.736 121.223 0.013 0.000 2.567 254 L HA 0.283 4.634 4.340 0.018 0.000 0.225 254 L C 1.179 178.048 176.870 -0.002 0.000 1.119 254 L CA -0.273 54.571 54.840 0.006 0.000 0.871 254 L CB -0.141 41.932 42.059 0.024 0.000 1.036 254 L HN 0.077 nan 8.230 nan 0.000 0.459 255 R N 1.136 121.632 120.500 -0.007 0.000 2.449 255 R HA 0.048 4.399 4.340 0.018 0.000 0.296 255 R C -1.436 174.855 176.300 -0.016 0.000 1.047 255 R CA -1.397 54.693 56.100 -0.015 0.000 1.018 255 R CB 0.274 30.558 30.300 -0.027 0.000 0.962 255 R HN -0.129 nan 8.270 nan 0.000 0.428 256 P HA -0.184 nan 4.420 nan 0.000 0.216 256 P C 0.319 177.611 177.300 -0.013 0.000 1.153 256 P CA 1.255 64.348 63.100 -0.012 0.000 0.858 256 P CB 0.283 31.976 31.700 -0.011 0.000 0.789 257 E N -0.915 119.277 120.200 -0.014 0.000 2.267 257 E HA -0.132 4.229 4.350 0.018 0.000 0.197 257 E C 1.175 177.764 176.600 -0.018 0.000 0.998 257 E CA 0.841 57.233 56.400 -0.012 0.000 0.830 257 E CB -0.750 28.944 29.700 -0.010 0.000 0.751 257 E HN 0.284 nan 8.360 nan 0.000 0.491 258 N N 0.049 118.734 118.700 -0.024 0.000 2.270 258 N HA -0.003 4.748 4.740 0.018 0.000 0.198 258 N C 1.042 176.542 175.510 -0.017 0.000 1.117 258 N CA 0.129 53.159 53.050 -0.033 0.000 0.845 258 N CB 0.293 38.753 38.487 -0.045 0.000 0.980 258 N HN 0.136 nan 8.380 nan 0.000 0.486 259 K N 1.306 121.699 120.400 -0.011 0.000 2.032 259 K HA -0.120 4.211 4.320 0.018 0.000 0.209 259 K C 0.989 177.589 176.600 0.001 0.000 1.048 259 K CA 1.185 57.469 56.287 -0.005 0.000 0.927 259 K CB 0.316 32.812 32.500 -0.007 0.000 0.712 259 K HN 0.010 nan 8.250 nan 0.000 0.441 260 E N 0.946 121.144 120.200 -0.004 0.000 2.072 260 E HA -0.183 4.177 4.350 0.018 0.000 0.191 260 E C 2.049 178.647 176.600 -0.004 0.000 0.985 260 E CA 0.662 57.059 56.400 -0.005 0.000 0.801 260 E CB -0.362 29.332 29.700 -0.010 0.000 0.750 260 E HN 0.245 nan 8.360 nan 0.000 0.452 261 L N 0.925 122.141 121.223 -0.012 0.000 2.017 261 L HA -0.142 4.209 4.340 0.018 0.000 0.208 261 L C 2.294 179.238 176.870 0.124 0.000 1.073 261 L CA 1.345 56.175 54.840 -0.017 0.000 0.745 261 L CB -0.560 41.446 42.059 -0.088 0.000 0.894 261 L HN -0.105 nan 8.230 nan 0.000 0.432 262 V N -0.276 119.715 119.914 0.128 0.000 2.343 262 V HA -0.280 3.851 4.120 0.018 0.000 0.247 262 V C 2.515 178.700 176.094 0.152 0.000 1.051 262 V CA 1.992 64.399 62.300 0.178 0.000 1.036 262 V CB -0.629 31.230 31.823 0.061 0.000 0.654 262 V HN 0.504 nan 8.190 nan 0.000 0.451 263 E N -0.149 120.095 120.200 0.074 0.000 2.110 263 E HA -0.270 4.090 4.350 0.018 0.000 0.193 263 E C 2.255 178.886 176.600 0.052 0.000 0.988 263 E CA 1.347 57.777 56.400 0.050 0.000 0.804 263 E CB -0.134 29.578 29.700 0.020 0.000 0.745 263 E HN 0.531 nan 8.360 nan 0.000 0.458 264 K N 0.218 120.633 120.400 0.025 0.000 2.057 264 K HA -0.150 4.180 4.320 0.018 0.000 0.206 264 K C 1.749 178.335 176.600 -0.023 0.000 1.050 264 K CA 1.089 57.353 56.287 -0.039 0.000 0.935 264 K CB -0.095 32.328 32.500 -0.128 0.000 0.715 264 K HN -0.005 nan 8.250 nan 0.000 0.439 265 F N 1.612 121.593 119.950 0.052 0.000 2.095 265 F HA -0.165 4.372 4.527 0.017 0.000 0.298 265 F C 2.151 178.012 175.800 0.102 0.000 1.104 265 F CA 1.608 59.674 58.000 0.110 0.000 1.232 265 F CB -0.140 38.951 39.000 0.152 0.000 0.987 265 F HN -0.020 nan 8.300 nan 0.000 0.475 266 K N -0.181 120.364 120.400 0.241 0.000 2.147 266 K HA -0.097 4.234 4.320 0.018 0.000 0.205 266 K C 2.201 178.858 176.600 0.094 0.000 1.049 266 K CA 1.102 57.467 56.287 0.131 0.000 0.936 266 K CB -0.469 32.071 32.500 0.066 0.000 0.722 266 K HN 0.231 nan 8.250 nan 0.000 0.446 267 A N 1.180 124.043 122.820 0.073 0.000 2.067 267 A HA -0.021 4.309 4.320 0.018 0.000 0.219 267 A C 2.078 179.691 177.584 0.049 0.000 1.158 267 A CA 1.562 53.625 52.037 0.043 0.000 0.661 267 A CB -0.319 18.692 19.000 0.019 0.000 0.801 267 A HN 0.305 nan 8.150 nan 0.000 0.452 268 A N -1.922 120.945 122.820 0.078 0.000 2.345 268 A HA 0.455 4.786 4.320 0.018 0.000 0.225 268 A C 1.562 179.225 177.584 0.130 0.000 1.243 268 A CA 0.979 53.065 52.037 0.083 0.000 0.875 268 A CB -0.706 18.332 19.000 0.064 0.000 0.929 268 A HN 1.779 nan 8.150 nan 0.000 0.502 269 G N -1.804 107.082 108.800 0.143 0.000 2.132 269 G HA2 -0.234 3.737 3.960 0.018 0.000 0.234 269 G HA3 -0.234 3.737 3.960 0.018 0.000 0.234 269 G C -0.174 174.867 174.900 0.235 0.000 0.989 269 G CA 0.290 45.477 45.100 0.145 0.000 0.676 269 G HN 0.776 nan 8.290 nan 0.000 0.522 270 F N 0.814 120.822 119.950 0.097 0.000 2.520 270 F HA 0.703 5.240 4.527 0.018 0.000 0.322 270 F C -0.254 175.583 175.800 0.061 0.000 1.103 270 F CA -2.152 55.901 58.000 0.089 0.000 0.926 270 F CB 1.795 40.887 39.000 0.154 0.000 1.154 270 F HN 0.003 nan 8.300 nan 0.000 0.453 271 N N 6.769 125.052 118.700 -0.695 0.000 2.415 271 N HA 0.347 5.098 4.740 0.018 0.000 0.246 271 N C -2.459 172.540 175.510 -0.852 0.000 1.078 271 N CA -2.222 50.480 53.050 -0.580 0.000 0.942 271 N CB 0.973 39.198 38.487 -0.437 0.000 1.140 271 N HN 0.213 nan 8.380 nan 0.000 0.501 272 P HA 0.057 nan 4.420 nan 0.000 0.226 272 P C -0.595 176.556 177.300 -0.249 0.000 1.758 272 P CA -0.120 62.719 63.100 -0.434 0.000 0.896 272 P CB -0.715 30.600 31.700 -0.642 0.000 1.784 273 E N 0.026 120.083 120.200 -0.238 0.000 2.392 273 E HA 0.392 4.753 4.350 0.018 0.000 0.256 273 E C 0.708 177.329 176.600 0.034 0.000 1.145 273 E CA -0.403 55.943 56.400 -0.090 0.000 0.929 273 E CB 0.415 30.049 29.700 -0.111 0.000 0.998 273 E HN 0.095 nan 8.360 nan 0.000 0.442 274 A N 1.303 124.187 122.820 0.105 0.000 5.175 274 A HA -0.354 3.977 4.320 0.018 0.000 0.332 274 A C 1.126 178.815 177.584 0.175 0.000 1.800 274 A CA 1.903 53.932 52.037 -0.013 0.000 0.707 274 A CB -2.125 16.755 19.000 -0.201 0.000 1.405 274 A HN 0.832 nan 8.150 nan 0.000 0.388 275 Y N 1.580 122.086 120.300 0.343 0.000 2.529 275 Y HA 0.085 4.646 4.550 0.017 0.000 0.290 275 Y C 2.783 178.900 175.900 0.363 0.000 1.177 275 Y CA 1.376 59.709 58.100 0.389 0.000 1.305 275 Y CB -0.583 38.060 38.460 0.304 0.000 1.047 275 Y HN 0.591 nan 8.280 nan 0.000 0.522 276 T N 0.348 115.115 114.554 0.355 0.000 2.635 276 T HA -0.220 4.141 4.350 0.018 0.000 0.267 276 T C 1.891 176.726 174.700 0.225 0.000 1.040 276 T CA 1.536 63.767 62.100 0.219 0.000 1.156 276 T CB -0.426 68.455 68.868 0.022 0.000 0.863 276 T HN 0.323 nan 8.240 nan 0.000 0.430 277 L N -0.838 120.502 121.223 0.194 0.000 2.395 277 L HA 0.078 4.428 4.340 0.018 0.000 0.218 277 L C 2.157 179.141 176.870 0.190 0.000 1.130 277 L CA 0.746 55.678 54.840 0.154 0.000 0.826 277 L CB -0.461 41.599 42.059 0.001 0.000 0.941 277 L HN 0.289 nan 8.230 nan 0.000 0.451 278 Y N -0.812 119.625 120.300 0.229 0.000 2.242 278 Y HA -0.222 4.339 4.550 0.017 0.000 0.291 278 Y C 3.035 179.081 175.900 0.244 0.000 1.137 278 Y CA 1.644 59.893 58.100 0.248 0.000 1.181 278 Y CB -0.136 38.535 38.460 0.350 0.000 0.989 278 Y HN 0.097 nan 8.280 nan 0.000 0.527 279 S N -0.926 115.018 115.700 0.406 0.000 2.357 279 S HA -0.241 4.240 4.470 0.018 0.000 0.221 279 S C 1.961 176.701 174.600 0.233 0.000 1.031 279 S CA 0.939 59.305 58.200 0.277 0.000 0.982 279 S CB -0.689 62.657 63.200 0.245 0.000 0.853 279 S HN 0.530 nan 8.310 nan 0.000 0.458 280 Y N 2.034 122.429 120.300 0.159 0.000 2.102 280 Y HA -0.237 4.324 4.550 0.018 0.000 0.280 280 Y C 2.454 178.406 175.900 0.088 0.000 1.178 280 Y CA 1.849 60.031 58.100 0.136 0.000 1.146 280 Y CB -0.719 37.850 38.460 0.182 0.000 0.968 280 Y HN 0.354 nan 8.280 nan 0.000 0.504 281 A N -0.057 122.943 122.820 0.300 0.000 1.969 281 A HA -0.099 4.232 4.320 0.018 0.000 0.218 281 A C 2.359 180.013 177.584 0.117 0.000 1.169 281 A CA 1.568 53.717 52.037 0.187 0.000 0.635 281 A CB -1.379 17.692 19.000 0.118 0.000 0.810 281 A HN 0.599 nan 8.150 nan 0.000 0.445 282 A N -0.622 122.274 122.820 0.126 0.000 1.902 282 A HA -0.144 4.187 4.320 0.018 0.000 0.217 282 A C 2.181 179.742 177.584 -0.038 0.000 1.181 282 A CA 1.935 54.023 52.037 0.084 0.000 0.623 282 A CB -0.475 18.589 19.000 0.107 0.000 0.818 282 A HN 0.433 nan 8.150 nan 0.000 0.443 283 M N -0.635 118.915 119.600 -0.083 0.000 2.117 283 M HA -0.173 4.318 4.480 0.018 0.000 0.262 283 M C 2.264 178.439 176.300 -0.209 0.000 1.065 283 M CA 1.517 56.706 55.300 -0.184 0.000 1.114 283 M CB -1.385 31.074 32.600 -0.236 0.000 1.361 283 M HN 0.544 nan 8.290 nan 0.000 0.408 284 Q N -0.336 119.370 119.800 -0.158 0.000 2.124 284 Q HA -0.090 4.261 4.340 0.018 0.000 0.202 284 Q C 2.200 178.129 176.000 -0.118 0.000 0.977 284 Q CA 1.645 57.381 55.803 -0.111 0.000 0.850 284 Q CB -0.235 28.503 28.738 0.000 0.000 0.901 284 Q HN 0.569 nan 8.270 nan 0.000 0.429 285 A N 0.872 123.637 122.820 -0.093 0.000 1.898 285 A HA -0.168 4.162 4.320 0.018 0.000 0.216 285 A C 2.022 179.356 177.584 -0.416 0.000 1.181 285 A CA 1.061 52.999 52.037 -0.164 0.000 0.620 285 A CB -0.590 18.441 19.000 0.052 0.000 0.819 285 A HN 0.291 nan 8.150 nan 0.000 0.442 286 I N -0.168 120.177 120.570 -0.376 0.000 2.163 286 I HA -0.320 3.861 4.170 0.018 0.000 0.243 286 I C 3.000 178.826 176.117 -0.485 0.000 1.085 286 I CA 1.223 62.221 61.300 -0.504 0.000 1.347 286 I CB -0.361 37.283 38.000 -0.595 0.000 1.044 286 I HN 0.365 nan 8.210 nan 0.000 0.408 287 A N 0.832 123.427 122.820 -0.375 0.000 1.902 287 A HA -0.132 4.199 4.320 0.018 0.000 0.217 287 A C 2.442 179.878 177.584 -0.246 0.000 1.181 287 A CA 1.931 53.797 52.037 -0.284 0.000 0.623 287 A CB -1.491 17.384 19.000 -0.208 0.000 0.818 287 A HN 0.474 nan 8.150 nan 0.000 0.443 288 G N -0.518 108.117 108.800 -0.275 0.000 2.446 288 G HA2 -0.022 3.949 3.960 0.018 0.000 0.217 288 G HA3 -0.022 3.949 3.960 0.018 0.000 0.217 288 G C 1.743 176.400 174.900 -0.406 0.000 1.168 288 G CA 1.539 46.504 45.100 -0.225 0.000 0.771 288 G HN 0.827 nan 8.290 nan 0.000 0.551 289 A N 1.008 123.327 122.820 -0.834 0.000 1.930 289 A HA 0.352 4.683 4.320 0.018 0.000 0.217 289 A C 2.795 180.252 177.584 -0.212 0.000 1.175 289 A CA 2.038 53.706 52.037 -0.614 0.000 0.627 289 A CB -0.680 17.924 19.000 -0.659 0.000 0.815 289 A HN 0.765 nan 8.150 nan 0.000 0.443 290 A N -0.092 122.592 122.820 -0.228 0.000 1.902 290 A HA -0.180 4.151 4.320 0.018 0.000 0.217 290 A C 2.124 179.674 177.584 -0.057 0.000 1.181 290 A CA 2.003 53.966 52.037 -0.123 0.000 0.623 290 A CB -0.446 18.452 19.000 -0.171 0.000 0.818 290 A HN 0.543 nan 8.150 nan 0.000 0.443 291 K N -0.423 119.944 120.400 -0.054 0.000 2.057 291 K HA -0.078 4.253 4.320 0.018 0.000 0.207 291 K C 2.119 178.746 176.600 0.044 0.000 1.049 291 K CA 1.205 57.492 56.287 -0.000 0.000 0.931 291 K CB -0.298 32.210 32.500 0.013 0.000 0.714 291 K HN 0.381 nan 8.250 nan 0.000 0.440 292 A N 0.628 123.504 122.820 0.093 0.000 1.969 292 A HA -0.009 4.321 4.320 0.018 0.000 0.218 292 A C 2.171 179.810 177.584 0.091 0.000 1.169 292 A CA 1.588 53.707 52.037 0.137 0.000 0.635 292 A CB -0.495 18.679 19.000 0.291 0.000 0.810 292 A HN 0.441 nan 8.150 nan 0.000 0.445 293 A N -1.509 121.349 122.820 0.064 0.000 2.119 293 A HA 0.382 4.713 4.320 0.018 0.000 0.216 293 A C 1.898 179.503 177.584 0.035 0.000 1.152 293 A CA 1.242 53.310 52.037 0.051 0.000 0.708 293 A CB -1.009 18.015 19.000 0.041 0.000 0.805 293 A HN 1.835 nan 8.150 nan 0.000 0.460 294 G N -0.930 107.886 108.800 0.027 0.000 2.283 294 G HA2 -0.131 3.840 3.960 0.018 0.000 0.280 294 G HA3 -0.131 3.840 3.960 0.018 0.000 0.280 294 G C 0.170 175.079 174.900 0.016 0.000 1.029 294 G CA 0.978 46.089 45.100 0.018 0.000 0.840 294 G HN 1.598 nan 8.290 nan 0.000 0.505 295 S N -2.290 113.421 115.700 0.017 0.000 2.547 295 S HA 0.568 5.049 4.470 0.018 0.000 0.270 295 S C 0.482 175.107 174.600 0.042 0.000 1.150 295 S CA 0.406 58.621 58.200 0.026 0.000 0.850 295 S CB 1.705 64.922 63.200 0.029 0.000 1.118 295 S HN 1.568 nan 8.310 nan 0.000 0.461 296 V N 0.646 120.599 119.914 0.065 0.000 3.376 296 V HA 0.497 4.628 4.120 0.018 0.000 0.313 296 V C 0.478 176.701 176.094 0.215 0.000 1.393 296 V CA 0.025 62.410 62.300 0.142 0.000 1.125 296 V CB -0.455 31.437 31.823 0.115 0.000 1.037 296 V HN 0.832 nan 8.190 nan 0.000 0.440 297 E N 2.006 122.272 120.200 0.109 0.000 2.324 297 E HA 0.171 4.532 4.350 0.018 0.000 0.271 297 E C -1.581 175.056 176.600 0.062 0.000 1.028 297 E CA -1.560 54.868 56.400 0.045 0.000 0.890 297 E CB 1.551 31.251 29.700 0.000 0.000 1.004 297 E HN 0.221 nan 8.360 nan 0.000 0.431 298 P HA -0.179 nan 4.420 nan 0.000 0.216 298 P C 0.340 177.748 177.300 0.181 0.000 1.150 298 P CA 1.260 64.333 63.100 -0.045 0.000 0.843 298 P CB 0.267 31.855 31.700 -0.187 0.000 0.787 299 E N -0.508 119.681 120.200 -0.018 0.000 2.110 299 E HA -0.163 4.198 4.350 0.018 0.000 0.193 299 E C 1.884 178.499 176.600 0.026 0.000 0.988 299 E CA 1.129 57.451 56.400 -0.131 0.000 0.804 299 E CB -0.459 29.003 29.700 -0.397 0.000 0.745 299 E HN 0.171 nan 8.360 nan 0.000 0.458 300 K N 0.127 120.543 120.400 0.028 0.000 2.103 300 K HA 0.012 4.342 4.320 0.018 0.000 0.204 300 K C 2.148 178.795 176.600 0.079 0.000 1.052 300 K CA 0.578 56.894 56.287 0.048 0.000 0.945 300 K CB -0.425 32.094 32.500 0.032 0.000 0.722 300 K HN 0.085 nan 8.250 nan 0.000 0.443 301 V N 1.878 121.857 119.914 0.107 0.000 2.343 301 V HA -0.215 3.915 4.120 0.018 0.000 0.247 301 V C 2.496 178.596 176.094 0.011 0.000 1.051 301 V CA 1.890 64.229 62.300 0.065 0.000 1.036 301 V CB -0.829 31.096 31.823 0.171 0.000 0.654 301 V HN 0.255 nan 8.190 nan 0.000 0.451 302 A N -0.259 122.636 122.820 0.124 0.000 1.908 302 A HA -0.271 4.060 4.320 0.018 0.000 0.218 302 A C 2.180 179.914 177.584 0.251 0.000 1.181 302 A CA 2.043 54.205 52.037 0.208 0.000 0.627 302 A CB -0.476 18.869 19.000 0.574 0.000 0.818 302 A HN 0.640 nan 8.150 nan 0.000 0.445 303 E N -0.388 119.930 120.200 0.197 0.000 2.077 303 E HA -0.114 4.247 4.350 0.018 0.000 0.193 303 E C 2.329 179.029 176.600 0.167 0.000 0.989 303 E CA 0.950 57.454 56.400 0.173 0.000 0.800 303 E CB -0.294 29.476 29.700 0.117 0.000 0.746 303 E HN 0.626 nan 8.360 nan 0.000 0.452 304 A N 1.205 124.106 122.820 0.134 0.000 1.930 304 A HA -0.131 4.200 4.320 0.018 0.000 0.217 304 A C 2.185 179.943 177.584 0.289 0.000 1.175 304 A CA 0.880 53.025 52.037 0.180 0.000 0.627 304 A CB -0.570 18.509 19.000 0.131 0.000 0.815 304 A HN 0.129 nan 8.150 nan 0.000 0.443 305 L N -0.851 120.446 121.223 0.123 0.000 2.083 305 L HA -0.176 4.175 4.340 0.018 0.000 0.209 305 L C 2.151 179.284 176.870 0.440 0.000 1.083 305 L CA 1.515 56.435 54.840 0.135 0.000 0.752 305 L CB -0.254 41.448 42.059 -0.594 0.000 0.899 305 L HN 0.327 nan 8.230 nan 0.000 0.433 306 K N -0.723 119.896 120.400 0.365 0.000 2.444 306 K HA -0.071 4.260 4.320 0.018 0.000 0.193 306 K C 1.732 178.493 176.600 0.269 0.000 1.024 306 K CA 0.246 56.756 56.287 0.372 0.000 1.077 306 K CB 0.303 32.995 32.500 0.319 0.000 0.833 306 K HN 0.196 nan 8.250 nan 0.000 0.517 307 K N 0.109 120.658 120.400 0.249 0.000 2.344 307 K HA 0.069 4.400 4.320 0.018 0.000 0.200 307 K C 0.881 177.533 176.600 0.088 0.000 1.132 307 K CA 0.297 56.677 56.287 0.155 0.000 0.935 307 K CB 0.601 33.182 32.500 0.135 0.000 1.089 307 K HN 0.121 nan 8.250 nan 0.000 0.496 308 G N 0.241 109.082 108.800 0.069 0.000 2.753 308 G HA2 0.368 4.339 3.960 0.018 0.000 0.285 308 G HA3 0.368 4.339 3.960 0.018 0.000 0.285 308 G C -1.021 173.515 174.900 -0.607 0.000 1.344 308 G CA -0.499 44.443 45.100 -0.263 0.000 1.050 308 G HN 0.271 nan 8.290 nan 0.000 0.532 309 S N -1.448 113.700 115.700 -0.920 0.000 2.568 309 S HA 0.836 5.317 4.470 0.018 0.000 0.293 309 S C -1.368 172.607 174.600 -1.043 0.000 1.089 309 S CA -0.762 56.962 58.200 -0.793 0.000 0.945 309 S CB 1.615 64.622 63.200 -0.322 0.000 1.077 309 S HN 0.452 nan 8.310 nan 0.000 0.485 310 F N 0.373 120.345 119.950 0.037 0.000 2.591 310 F HA 0.586 5.119 4.527 0.011 0.000 0.309 310 F C -2.779 173.034 175.800 0.021 0.000 1.098 310 F CA -2.291 55.731 58.000 0.037 0.000 0.937 310 F CB 2.009 41.048 39.000 0.066 0.000 1.250 310 F HN 0.341 nan 8.300 nan 0.000 0.447 311 P HA 0.267 nan 4.420 nan 0.000 0.271 311 P C -0.422 176.952 177.300 0.124 0.000 1.220 311 P CA -0.042 63.124 63.100 0.110 0.000 0.768 311 P CB 1.094 32.847 31.700 0.087 0.000 0.848 312 T N -1.415 113.195 114.554 0.094 0.000 2.787 312 T HA 0.609 4.970 4.350 0.018 0.000 0.297 312 T C 0.853 175.598 174.700 0.074 0.000 1.221 312 T CA -0.390 61.773 62.100 0.107 0.000 1.006 312 T CB 1.045 69.974 68.868 0.101 0.000 1.328 312 T HN 0.093 nan 8.240 nan 0.000 0.509 313 A N 0.015 122.896 122.820 0.101 0.000 2.172 313 A HA 0.268 4.599 4.320 0.018 0.000 0.216 313 A C 1.887 179.436 177.584 -0.058 0.000 1.154 313 A CA 0.741 52.789 52.037 0.018 0.000 0.701 313 A CB -0.952 18.047 19.000 -0.001 0.000 0.789 313 A HN 0.748 nan 8.150 nan 0.000 0.465 314 L N -1.304 119.872 121.223 -0.079 0.000 2.607 314 L HA 0.344 4.695 4.340 0.018 0.000 0.228 314 L C 1.173 177.984 176.870 -0.099 0.000 1.123 314 L CA 0.320 55.064 54.840 -0.160 0.000 0.890 314 L CB -0.507 41.405 42.059 -0.245 0.000 1.103 314 L HN 0.564 nan 8.230 nan 0.000 0.468 315 G N 0.870 109.640 108.800 -0.050 0.000 2.592 315 G HA2 -0.227 3.743 3.960 0.018 0.000 0.684 315 G HA3 -0.227 3.743 3.960 0.018 0.000 0.684 315 G C -0.562 174.325 174.900 -0.022 0.000 1.291 315 G CA -0.788 44.291 45.100 -0.036 0.000 0.891 315 G HN 0.162 nan 8.290 nan 0.000 0.544 316 E N -0.663 119.523 120.200 -0.024 0.000 2.415 316 E HA 0.412 4.772 4.350 0.018 0.000 0.260 316 E C 0.365 176.937 176.600 -0.048 0.000 1.016 316 E CA -0.109 56.278 56.400 -0.022 0.000 0.924 316 E CB 0.386 30.063 29.700 -0.038 0.000 0.961 316 E HN 0.621 nan 8.360 nan 0.000 0.459 317 I N 3.963 124.520 120.570 -0.021 0.000 2.460 317 I HA 0.389 4.570 4.170 0.018 0.000 0.298 317 I C -0.694 175.345 176.117 -0.131 0.000 0.989 317 I CA -0.217 61.017 61.300 -0.109 0.000 1.173 317 I CB 1.133 39.083 38.000 -0.085 0.000 1.338 317 I HN 0.721 nan 8.210 nan 0.000 0.456 318 S N 5.203 120.712 115.700 -0.319 0.000 2.651 318 S HA 0.697 5.177 4.470 0.018 0.000 0.279 318 S C -1.145 173.189 174.600 -0.444 0.000 1.148 318 S CA -0.709 57.374 58.200 -0.196 0.000 0.837 318 S CB 1.771 64.920 63.200 -0.084 0.000 1.138 318 S HN 0.394 nan 8.310 nan 0.000 0.478 319 F N 1.061 121.128 119.950 0.195 0.000 2.565 319 F HA 0.478 5.015 4.527 0.016 0.000 0.313 319 F C 0.089 175.995 175.800 0.177 0.000 1.091 319 F CA -0.683 57.455 58.000 0.230 0.000 0.915 319 F CB 1.705 40.933 39.000 0.380 0.000 1.208 319 F HN 0.808 nan 8.300 nan 0.000 0.453 320 D N 0.261 120.839 120.400 0.296 0.000 2.433 320 D HA 0.094 4.745 4.640 0.018 0.000 0.255 320 D C 1.008 177.414 176.300 0.177 0.000 1.226 320 D CA -0.313 53.800 54.000 0.188 0.000 1.015 320 D CB 0.505 41.378 40.800 0.121 0.000 1.091 320 D HN 0.561 nan 8.370 nan 0.000 0.527 321 E N -0.669 119.599 120.200 0.112 0.000 2.333 321 E HA -0.165 4.196 4.350 0.018 0.000 0.198 321 E C 1.133 177.746 176.600 0.022 0.000 1.007 321 E CA 1.410 57.858 56.400 0.081 0.000 0.845 321 E CB -0.056 29.680 29.700 0.061 0.000 0.766 321 E HN 0.484 nan 8.360 nan 0.000 0.507 322 K N -1.689 118.715 120.400 0.007 0.000 2.361 322 K HA 0.227 4.557 4.320 0.018 0.000 0.194 322 K C 0.972 177.462 176.600 -0.184 0.000 1.032 322 K CA 0.506 56.751 56.287 -0.071 0.000 1.048 322 K CB 0.660 33.142 32.500 -0.030 0.000 0.842 322 K HN 0.224 nan 8.250 nan 0.000 0.526 323 G N 1.629 110.357 108.800 -0.119 0.000 2.184 323 G HA2 -0.164 3.807 3.960 0.018 0.000 0.206 323 G HA3 -0.164 3.807 3.960 0.018 0.000 0.206 323 G C -0.468 174.586 174.900 0.256 0.000 0.995 323 G CA -0.402 44.557 45.100 -0.236 0.000 0.651 323 G HN 0.207 nan 8.290 nan 0.000 0.511 324 D N 2.439 122.985 120.400 0.244 0.000 2.350 324 D HA 0.414 5.064 4.640 0.018 0.000 0.249 324 D C -1.997 174.497 176.300 0.324 0.000 1.119 324 D CA -0.641 53.532 54.000 0.287 0.000 0.886 324 D CB 1.832 42.737 40.800 0.176 0.000 1.195 324 D HN 0.208 nan 8.370 nan 0.000 0.437 325 P HA 0.186 nan 4.420 nan 0.000 0.276 325 P C -0.850 176.400 177.300 -0.083 0.000 1.244 325 P CA -0.583 62.451 63.100 -0.109 0.000 0.801 325 P CB 0.975 32.611 31.700 -0.108 0.000 1.006 326 K N 2.089 122.384 120.400 -0.175 0.000 2.290 326 K HA 0.476 4.806 4.320 0.018 0.000 0.250 326 K C -0.254 176.284 176.600 -0.102 0.000 1.092 326 K CA -0.192 56.039 56.287 -0.092 0.000 1.006 326 K CB 0.052 32.510 32.500 -0.071 0.000 1.549 326 K HN 0.412 nan 8.250 nan 0.000 0.436 327 L N 1.761 122.939 121.223 -0.075 0.000 2.322 327 L HA 0.554 4.905 4.340 0.018 0.000 0.252 327 L C -2.099 174.732 176.870 -0.066 0.000 1.055 327 L CA -2.506 52.287 54.840 -0.078 0.000 0.849 327 L CB 1.415 43.424 42.059 -0.083 0.000 1.446 327 L HN 0.319 nan 8.230 nan 0.000 0.416 328 P HA 0.139 nan 4.420 nan 0.000 0.265 328 P C -0.165 177.077 177.300 -0.098 0.000 1.187 328 P CA -0.100 62.961 63.100 -0.065 0.000 0.766 328 P CB 0.414 32.076 31.700 -0.063 0.000 0.820 329 G N 0.806 109.572 108.800 -0.058 0.000 2.563 329 G HA2 0.285 4.256 3.960 0.018 0.000 0.283 329 G HA3 0.285 4.256 3.960 0.018 0.000 0.283 329 G C -0.913 173.941 174.900 -0.076 0.000 1.309 329 G CA -0.505 44.562 45.100 -0.055 0.000 1.022 329 G HN 0.362 nan 8.290 nan 0.000 0.501 330 Y N -1.022 119.315 120.300 0.063 0.000 2.397 330 Y HA 0.354 4.914 4.550 0.018 0.000 0.335 330 Y C 1.015 176.975 175.900 0.100 0.000 1.213 330 Y CA 0.030 58.184 58.100 0.090 0.000 1.391 330 Y CB 1.257 39.783 38.460 0.110 0.000 1.293 330 Y HN 0.371 nan 8.280 nan 0.000 0.557 331 V N 0.815 120.906 119.914 0.294 0.000 3.102 331 V HA 0.644 4.775 4.120 0.018 0.000 0.312 331 V C -0.738 175.474 176.094 0.198 0.000 1.135 331 V CA -1.444 60.957 62.300 0.168 0.000 1.022 331 V CB 2.030 33.864 31.823 0.019 0.000 1.056 331 V HN 0.684 nan 8.190 nan 0.000 0.436 332 M N 2.526 122.166 119.600 0.066 0.000 2.209 332 M HA 0.612 5.103 4.480 0.018 0.000 0.355 332 M C -1.381 174.910 176.300 -0.015 0.000 1.171 332 M CA -0.225 55.093 55.300 0.030 0.000 1.069 332 M CB 0.595 33.059 32.600 -0.227 0.000 1.622 332 M HN 0.705 nan 8.290 nan 0.000 0.459 333 Y N 1.648 121.991 120.300 0.071 0.000 2.528 333 Y HA 0.588 5.148 4.550 0.017 0.000 0.335 333 Y C -0.174 175.784 175.900 0.097 0.000 1.093 333 Y CA -0.636 57.516 58.100 0.088 0.000 1.134 333 Y CB 1.554 40.083 38.460 0.115 0.000 1.253 333 Y HN 0.594 nan 8.280 nan 0.000 0.478 334 E N 1.199 121.543 120.200 0.239 0.000 2.266 334 E HA 0.289 4.649 4.350 0.018 0.000 0.268 334 E C -1.983 174.753 176.600 0.227 0.000 0.879 334 E CA -0.878 55.675 56.400 0.256 0.000 0.762 334 E CB 1.070 30.885 29.700 0.192 0.000 1.199 334 E HN 0.561 nan 8.360 nan 0.000 0.422 335 W N 3.837 125.237 121.300 0.167 0.000 2.358 335 W HA 0.349 5.020 4.660 0.018 0.000 0.307 335 W C 0.014 176.669 176.519 0.226 0.000 1.203 335 W CA -0.172 57.282 57.345 0.182 0.000 1.279 335 W CB 0.690 30.215 29.460 0.109 0.000 1.264 335 W HN 0.254 nan 8.180 nan 0.000 0.474 336 K N 2.025 122.662 120.400 0.396 0.000 2.509 336 K HA 0.365 4.696 4.320 0.018 0.000 0.266 336 K C -0.660 176.085 176.600 0.241 0.000 0.987 336 K CA -1.401 55.112 56.287 0.378 0.000 0.868 336 K CB 2.283 34.889 32.500 0.177 0.000 1.421 336 K HN 0.125 nan 8.250 nan 0.000 0.444 337 K N 0.988 121.360 120.400 -0.047 0.000 2.416 337 K HA 0.103 4.434 4.320 0.018 0.000 0.283 337 K C 0.384 176.888 176.600 -0.160 0.000 1.037 337 K CA -0.066 56.016 56.287 -0.342 0.000 0.995 337 K CB 0.641 32.843 32.500 -0.496 0.000 0.938 337 K HN 0.724 nan 8.250 nan 0.000 0.475 338 G N 3.031 111.735 108.800 -0.162 0.000 2.543 338 G HA2 0.151 4.122 3.960 0.018 0.000 0.290 338 G HA3 0.151 4.122 3.960 0.018 0.000 0.290 338 G C -1.678 173.151 174.900 -0.119 0.000 1.310 338 G CA -1.173 43.849 45.100 -0.130 0.000 1.025 338 G HN 0.354 nan 8.290 nan 0.000 0.502 339 P HA -0.043 nan 4.420 nan 0.000 0.219 339 P C 0.992 178.242 177.300 -0.083 0.000 1.146 339 P CA 1.338 64.390 63.100 -0.080 0.000 0.808 339 P CB 0.161 31.820 31.700 -0.068 0.000 0.779 340 D N -1.777 118.566 120.400 -0.094 0.000 2.328 340 D HA 0.095 4.745 4.640 0.018 0.000 0.226 340 D C 1.347 177.588 176.300 -0.098 0.000 1.066 340 D CA 0.423 54.370 54.000 -0.087 0.000 0.861 340 D CB -0.939 39.809 40.800 -0.086 0.000 0.912 340 D HN 0.207 nan 8.370 nan 0.000 0.521 341 G N 0.100 108.824 108.800 -0.126 0.000 2.159 341 G HA2 -0.296 3.675 3.960 0.018 0.000 0.256 341 G HA3 -0.296 3.675 3.960 0.018 0.000 0.256 341 G C 0.035 174.812 174.900 -0.205 0.000 0.977 341 G CA 0.216 45.223 45.100 -0.156 0.000 0.652 341 G HN 0.489 nan 8.290 nan 0.000 0.531 342 K N -0.442 119.849 120.400 -0.181 0.000 2.207 342 K HA 0.625 4.955 4.320 0.018 0.000 0.255 342 K C -0.331 176.184 176.600 -0.142 0.000 0.941 342 K CA -1.026 55.176 56.287 -0.141 0.000 0.825 342 K CB 1.180 33.644 32.500 -0.060 0.000 1.119 342 K HN -0.007 nan 8.250 nan 0.000 0.430 343 F N 1.358 121.346 119.950 0.064 0.000 2.543 343 F HA 0.118 4.655 4.527 0.018 0.000 0.375 343 F C 1.133 177.021 175.800 0.146 0.000 1.075 343 F CA 0.785 58.872 58.000 0.144 0.000 1.225 343 F CB 0.931 40.072 39.000 0.235 0.000 1.099 343 F HN 0.413 nan 8.300 nan 0.000 0.561 344 T N 2.890 117.528 114.554 0.141 0.000 2.762 344 T HA 0.450 4.811 4.350 0.018 0.000 0.301 344 T C -1.577 172.618 174.700 -0.842 0.000 1.299 344 T CA -0.740 61.097 62.100 -0.438 0.000 1.005 344 T CB 0.545 69.115 68.868 -0.497 0.000 1.377 344 T HN 0.300 nan 8.240 nan 0.000 0.504 345 Y N 1.819 121.388 120.300 -1.217 0.000 2.336 345 Y HA 0.776 5.336 4.550 0.018 0.000 0.335 345 Y C -0.239 175.531 175.900 -0.218 0.000 1.046 345 Y CA -1.165 56.351 58.100 -0.974 0.000 1.198 345 Y CB 0.261 38.069 38.460 -1.087 0.000 1.182 345 Y HN 0.226 nan 8.280 nan 0.000 0.502 346 I N 3.911 124.524 120.570 0.072 0.000 2.498 346 I HA 0.221 4.401 4.170 0.018 0.000 0.290 346 I C -0.185 175.986 176.117 0.091 0.000 1.032 346 I CA -1.172 60.196 61.300 0.113 0.000 1.073 346 I CB 1.753 39.749 38.000 -0.005 0.000 1.251 346 I HN 0.808 nan 8.210 nan 0.000 0.426 347 Q N 4.853 124.570 119.800 -0.139 0.000 2.315 347 Q HA 0.029 4.380 4.340 0.018 0.000 0.289 347 Q C -0.090 175.798 176.000 -0.186 0.000 1.044 347 Q CA 0.244 55.748 55.803 -0.499 0.000 0.920 347 Q CB 1.031 29.464 28.738 -0.509 0.000 1.214 347 Q HN 0.541 nan 8.270 nan 0.000 0.392 348 Q N 0.000 119.712 119.800 -0.146 0.000 2.315 348 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 348 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 348 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481