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 1f76_1_B DATA FIRST_RESID 2 DATA SEQUENCE YYPFVRKALF QLDPERAHEF TFQQLRRITG TPFEALVRQK VPAKPVNCXG DATA SEQUENCE LTFKNPLGLA AGLDKDGECI DALGAXGFGS IEIGTVTPRP QPGNDKPRLF DATA SEQUENCE RLVDAEGLIN RXGFNNLGVD NLVENVKKAH YDGVLGINIG KNKDTPVEQG DATA SEQUENCE KDDYLICXEK IYAYAGYIAI NISSPNTPGL RTLQYGEALD DLLTAIKNKQ DATA SEQUENCE NDLQAXHHKY VPIAVKIAPD LSEEELIQVA DSLVRHNIDG VIATNTTLDR DATA SEQUENCE SLVQGXKNCD QTGGLSGRPL QLKSTEIIRR LSLELNGRLP IIGVGGIDSV DATA SEQUENCE IAAREKIAAG ASLVQIYSGF IFKGPPLIKE IVTHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.910 175.900 0.017 0.000 1.272 2 Y CA 0.000 58.030 58.100 -0.117 0.000 1.940 2 Y CB 0.000 38.217 38.460 -0.405 0.000 1.050 3 Y N 7.273 127.401 120.300 -0.286 0.000 2.181 3 Y HA 0.022 4.572 4.550 -0.000 0.000 0.288 3 Y C -1.129 174.611 175.900 -0.266 0.000 1.146 3 Y CA 1.709 59.666 58.100 -0.237 0.000 1.164 3 Y CB -0.998 37.335 38.460 -0.211 0.000 0.982 3 Y HN 0.492 nan 8.280 nan 0.000 0.515 4 P HA -0.202 nan 4.420 nan 0.000 0.217 4 P C 1.307 178.549 177.300 -0.096 0.000 1.148 4 P CA 1.737 64.626 63.100 -0.351 0.000 0.828 4 P CB -0.223 31.273 31.700 -0.339 0.000 0.783 5 F N -1.205 118.601 119.950 -0.240 0.000 2.187 5 F HA -0.100 4.427 4.527 0.000 0.000 0.295 5 F C 2.345 178.020 175.800 -0.208 0.000 1.091 5 F CA 0.668 58.602 58.000 -0.110 0.000 1.308 5 F CB -1.462 37.562 39.000 0.040 0.000 1.030 5 F HN -0.275 nan 8.300 nan 0.000 0.487 6 V N 0.310 120.177 119.914 -0.079 0.000 2.233 6 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 6 V C 2.607 178.467 176.094 -0.390 0.000 1.050 6 V CA 2.176 64.361 62.300 -0.191 0.000 1.010 6 V CB -0.730 30.981 31.823 -0.187 0.000 0.637 6 V HN 0.212 nan 8.190 nan 0.000 0.444 7 R N 0.801 120.801 120.500 -0.833 0.000 2.113 7 R HA -0.277 4.063 4.340 -0.000 0.000 0.244 7 R C 2.423 178.309 176.300 -0.690 0.000 1.142 7 R CA 2.466 58.010 56.100 -0.926 0.000 0.953 7 R CB -0.345 29.221 30.300 -1.224 0.000 0.860 7 R HN 0.696 nan 8.270 nan 0.000 0.438 8 K N -0.656 119.452 120.400 -0.487 0.000 2.365 8 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 8 K C 1.692 178.218 176.600 -0.123 0.000 1.045 8 K CA 1.275 57.400 56.287 -0.271 0.000 0.962 8 K CB 0.032 32.405 32.500 -0.212 0.000 0.759 8 K HN 0.189 nan 8.250 nan 0.000 0.469 9 A N 1.464 124.206 122.820 -0.130 0.000 1.935 9 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 9 A C 2.074 179.641 177.584 -0.029 0.000 1.178 9 A CA 0.561 52.556 52.037 -0.071 0.000 0.640 9 A CB -0.365 18.600 19.000 -0.058 0.000 0.825 9 A HN 0.275 nan 8.150 nan 0.000 0.447 10 L N -1.629 119.584 121.223 -0.017 0.000 2.072 10 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 10 L C 2.128 179.131 176.870 0.222 0.000 1.079 10 L CA 1.024 55.914 54.840 0.085 0.000 0.752 10 L CB -0.509 41.610 42.059 0.100 0.000 0.906 10 L HN 0.425 nan 8.230 nan 0.000 0.436 11 F N -0.328 119.583 119.950 -0.065 0.000 2.664 11 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 11 F C 2.324 178.101 175.800 -0.038 0.000 1.164 11 F CA -0.228 57.744 58.000 -0.046 0.000 1.472 11 F CB 0.098 39.077 39.000 -0.034 0.000 1.108 11 F HN 0.202 nan 8.300 nan 0.000 0.596 12 Q N 0.407 120.283 119.800 0.126 0.000 2.331 12 Q HA 0.125 4.465 4.340 -0.000 0.000 0.203 12 Q C 0.379 176.385 176.000 0.010 0.000 0.944 12 Q CA 0.599 56.428 55.803 0.042 0.000 0.892 12 Q CB 0.216 28.955 28.738 0.001 0.000 0.983 12 Q HN 0.350 nan 8.270 nan 0.000 0.482 13 L N 0.392 121.624 121.223 0.014 0.000 2.387 13 L HA 0.266 4.606 4.340 -0.000 0.000 0.266 13 L C 0.383 177.239 176.870 -0.022 0.000 1.059 13 L CA -0.915 53.918 54.840 -0.012 0.000 0.801 13 L CB 0.666 42.717 42.059 -0.013 0.000 1.223 13 L HN 0.139 nan 8.230 nan 0.000 0.456 14 D N 1.200 121.578 120.400 -0.035 0.000 2.424 14 D HA 0.022 4.662 4.640 -0.000 0.000 0.244 14 D C -1.928 174.331 176.300 -0.069 0.000 1.134 14 D CA -1.181 52.780 54.000 -0.065 0.000 0.881 14 D CB 1.851 42.611 40.800 -0.067 0.000 1.191 14 D HN 0.182 nan 8.370 nan 0.000 0.445 15 P HA -0.238 nan 4.420 nan 0.000 0.216 15 P C 1.121 178.389 177.300 -0.052 0.000 1.167 15 P CA 1.831 64.858 63.100 -0.122 0.000 0.933 15 P CB 0.104 31.685 31.700 -0.198 0.000 0.793 16 E N -0.760 119.384 120.200 -0.094 0.000 2.077 16 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 16 E C 2.299 178.927 176.600 0.046 0.000 0.989 16 E CA 0.947 57.318 56.400 -0.049 0.000 0.800 16 E CB -0.292 29.342 29.700 -0.110 0.000 0.746 16 E HN -0.049 nan 8.360 nan 0.000 0.452 17 R N -0.099 120.413 120.500 0.021 0.000 2.091 17 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 17 R C 2.188 178.561 176.300 0.120 0.000 1.136 17 R CA 1.328 57.462 56.100 0.056 0.000 0.959 17 R CB -0.297 30.012 30.300 0.015 0.000 0.856 17 R HN 0.257 nan 8.270 nan 0.000 0.437 18 A N 0.537 123.427 122.820 0.116 0.000 1.930 18 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 18 A C 2.118 179.841 177.584 0.232 0.000 1.175 18 A CA 1.538 53.684 52.037 0.182 0.000 0.627 18 A CB -0.910 18.180 19.000 0.150 0.000 0.815 18 A HN 0.575 nan 8.150 nan 0.000 0.443 19 H N -0.127 118.998 119.070 0.092 0.000 2.353 19 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 19 H C 1.702 177.080 175.328 0.083 0.000 1.090 19 H CA 1.756 57.843 56.048 0.065 0.000 1.327 19 H CB -0.045 29.691 29.762 -0.043 0.000 1.383 19 H HN 0.418 nan 8.280 nan 0.000 0.508 20 E N 0.331 120.617 120.200 0.143 0.000 2.077 20 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 20 E C 2.202 178.867 176.600 0.108 0.000 0.989 20 E CA 0.776 57.238 56.400 0.104 0.000 0.800 20 E CB -0.768 29.017 29.700 0.141 0.000 0.746 20 E HN 0.451 nan 8.360 nan 0.000 0.452 21 F N 2.181 122.150 119.950 0.032 0.000 2.102 21 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 21 F C 2.299 178.121 175.800 0.037 0.000 1.105 21 F CA 1.818 59.838 58.000 0.033 0.000 1.239 21 F CB -0.602 38.417 39.000 0.031 0.000 0.991 21 F HN -0.088 nan 8.300 nan 0.000 0.474 22 T N 0.674 115.174 114.554 -0.089 0.000 2.652 22 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 22 T C 1.813 176.420 174.700 -0.155 0.000 1.039 22 T CA 1.898 63.904 62.100 -0.158 0.000 1.153 22 T CB -0.806 68.097 68.868 0.058 0.000 0.863 22 T HN 0.191 nan 8.240 nan 0.000 0.428 23 F N 1.553 121.303 119.950 -0.334 0.000 2.171 23 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 23 F C 2.722 178.395 175.800 -0.211 0.000 1.090 23 F CA 0.817 58.648 58.000 -0.283 0.000 1.293 23 F CB -0.631 38.156 39.000 -0.356 0.000 1.013 23 F HN 0.198 nan 8.300 nan 0.000 0.486 24 Q N -0.173 119.593 119.800 -0.056 0.000 2.124 24 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 24 Q C 1.997 177.897 176.000 -0.166 0.000 0.977 24 Q CA 1.440 57.193 55.803 -0.083 0.000 0.850 24 Q CB 0.014 28.720 28.738 -0.054 0.000 0.901 24 Q HN 0.326 nan 8.270 nan 0.000 0.429 25 Q N 0.272 119.887 119.800 -0.307 0.000 2.083 25 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 25 Q C 2.273 178.159 176.000 -0.190 0.000 0.969 25 Q CA 0.893 56.527 55.803 -0.283 0.000 0.838 25 Q CB -0.249 28.228 28.738 -0.436 0.000 0.900 25 Q HN 0.437 nan 8.270 nan 0.000 0.436 26 L N 0.143 121.224 121.223 -0.236 0.000 2.027 26 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 26 L C 2.574 179.324 176.870 -0.201 0.000 1.074 26 L CA 1.026 55.724 54.840 -0.237 0.000 0.745 26 L CB -0.359 41.459 42.059 -0.401 0.000 0.898 26 L HN 0.157 nan 8.230 nan 0.000 0.433 27 R N -0.144 120.231 120.500 -0.207 0.000 2.200 27 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 27 R C 2.247 178.498 176.300 -0.081 0.000 1.127 27 R CA 0.930 56.949 56.100 -0.136 0.000 0.989 27 R CB -0.178 30.072 30.300 -0.084 0.000 0.869 27 R HN 0.291 nan 8.270 nan 0.000 0.459 28 R N 1.013 121.473 120.500 -0.067 0.000 2.299 28 R HA -0.001 4.339 4.340 -0.000 0.000 0.197 28 R C 1.709 178.028 176.300 0.032 0.000 0.971 28 R CA 0.723 56.815 56.100 -0.014 0.000 1.030 28 R CB 0.253 30.549 30.300 -0.006 0.000 0.932 28 R HN 0.343 nan 8.270 nan 0.000 0.477 29 I N -4.890 115.687 120.570 0.012 0.000 4.624 29 I HA 0.249 4.419 4.170 -0.000 0.000 0.327 29 I C 0.440 176.556 176.117 -0.002 0.000 1.295 29 I CA -0.466 60.873 61.300 0.065 0.000 1.267 29 I CB 0.454 38.532 38.000 0.130 0.000 1.249 29 I HN -0.227 nan 8.210 nan 0.000 0.440 30 T N 2.315 116.840 114.554 -0.049 0.000 2.871 30 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 30 T C 1.200 175.874 174.700 -0.042 0.000 0.998 30 T CA 1.642 63.705 62.100 -0.062 0.000 1.162 30 T CB -0.029 68.770 68.868 -0.115 0.000 0.947 30 T HN 0.989 nan 8.240 nan 0.000 0.536 31 G N 3.163 111.958 108.800 -0.008 0.000 2.137 31 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.237 31 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.237 31 G C 0.232 175.133 174.900 0.003 0.000 1.002 31 G CA 0.700 45.821 45.100 0.036 0.000 0.702 31 G HN 1.517 nan 8.290 nan 0.000 0.515 32 T N -4.755 109.779 114.554 -0.033 0.000 2.787 32 T HA 0.729 5.079 4.350 -0.000 0.000 0.297 32 T C -2.012 172.653 174.700 -0.059 0.000 1.221 32 T CA -0.614 61.426 62.100 -0.101 0.000 1.006 32 T CB 2.237 70.962 68.868 -0.239 0.000 1.328 32 T HN -0.164 nan 8.240 nan 0.000 0.509 33 P HA 0.152 nan 4.420 nan 0.000 0.220 33 P C 1.228 178.641 177.300 0.189 0.000 1.148 33 P CA 0.907 64.023 63.100 0.027 0.000 0.803 33 P CB -0.115 31.593 31.700 0.013 0.000 0.782 34 F N -0.205 119.738 119.950 -0.010 0.000 2.333 34 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 34 F C 2.220 178.010 175.800 -0.016 0.000 1.083 34 F CA 0.325 58.317 58.000 -0.013 0.000 1.395 34 F CB -0.396 38.593 39.000 -0.018 0.000 1.056 34 F HN 0.048 nan 8.300 nan 0.000 0.529 35 E N 1.020 121.322 120.200 0.169 0.000 2.333 35 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 35 E C 2.127 178.767 176.600 0.067 0.000 1.010 35 E CA 0.663 57.114 56.400 0.083 0.000 0.841 35 E CB -0.021 29.708 29.700 0.049 0.000 0.757 35 E HN 0.375 nan 8.360 nan 0.000 0.508 36 A N 0.292 123.159 122.820 0.079 0.000 2.172 36 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 36 A C 1.939 179.546 177.584 0.038 0.000 1.154 36 A CA 0.550 52.618 52.037 0.053 0.000 0.701 36 A CB -0.334 18.699 19.000 0.056 0.000 0.789 36 A HN 0.266 nan 8.150 nan 0.000 0.465 37 L N -0.567 120.679 121.223 0.038 0.000 2.201 37 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 37 L C 2.073 178.956 176.870 0.020 0.000 1.105 37 L CA 1.303 56.153 54.840 0.016 0.000 0.775 37 L CB -0.202 41.856 42.059 -0.002 0.000 0.913 37 L HN 0.448 nan 8.230 nan 0.000 0.440 38 V N -4.220 115.710 119.914 0.026 0.000 3.556 38 V HA 0.188 4.308 4.120 -0.000 0.000 0.287 38 V C 1.142 177.252 176.094 0.027 0.000 1.422 38 V CA -0.453 61.865 62.300 0.030 0.000 1.038 38 V CB -0.257 31.585 31.823 0.030 0.000 0.850 38 V HN 0.216 nan 8.190 nan 0.000 0.437 39 R N 2.456 122.971 120.500 0.025 0.000 2.643 39 R HA 0.427 4.767 4.340 -0.000 0.000 0.270 39 R C -0.332 175.974 176.300 0.010 0.000 1.061 39 R CA 0.265 56.377 56.100 0.020 0.000 1.107 39 R CB 0.493 30.808 30.300 0.025 0.000 0.999 39 R HN 0.795 nan 8.270 nan 0.000 0.460 40 Q N 2.388 122.187 119.800 -0.001 0.000 2.295 40 Q HA 0.298 4.638 4.340 -0.000 0.000 0.268 40 Q C -1.488 174.501 176.000 -0.018 0.000 1.010 40 Q CA -1.121 54.675 55.803 -0.011 0.000 0.856 40 Q CB 1.708 30.433 28.738 -0.021 0.000 1.349 40 Q HN 0.406 nan 8.270 nan 0.000 0.412 41 K N 1.254 121.645 120.400 -0.015 0.000 2.436 41 K HA 0.371 4.691 4.320 -0.000 0.000 0.275 41 K C -0.804 175.776 176.600 -0.033 0.000 0.999 41 K CA -0.028 56.248 56.287 -0.018 0.000 0.980 41 K CB 1.042 33.533 32.500 -0.014 0.000 0.919 41 K HN 0.413 nan 8.250 nan 0.000 0.484 42 V N 4.819 124.713 119.914 -0.034 0.000 2.777 42 V HA 0.229 4.349 4.120 -0.000 0.000 0.306 42 V C -2.100 173.970 176.094 -0.040 0.000 1.112 42 V CA -1.526 60.745 62.300 -0.049 0.000 0.917 42 V CB 2.068 33.857 31.823 -0.057 0.000 1.018 42 V HN 0.828 nan 8.190 nan 0.000 0.426 43 P HA 0.387 nan 4.420 nan 0.000 0.272 43 P C -0.604 176.680 177.300 -0.026 0.000 1.223 43 P CA -0.216 62.860 63.100 -0.039 0.000 0.784 43 P CB 1.124 32.791 31.700 -0.054 0.000 0.923 44 A N 2.796 125.607 122.820 -0.015 0.000 2.366 44 A HA 0.282 4.602 4.320 -0.000 0.000 0.272 44 A C 0.403 177.987 177.584 -0.000 0.000 1.135 44 A CA -0.269 51.766 52.037 -0.004 0.000 0.804 44 A CB -0.016 18.983 19.000 -0.002 0.000 1.064 44 A HN 0.521 nan 8.150 nan 0.000 0.499 45 K N 3.513 123.919 120.400 0.011 0.000 3.146 45 K HA 0.230 4.550 4.320 -0.000 0.000 0.168 45 K C -2.880 173.740 176.600 0.035 0.000 1.075 45 K CA -1.453 54.843 56.287 0.015 0.000 0.843 45 K CB 1.345 33.849 32.500 0.008 0.000 1.002 45 K HN 0.560 nan 8.250 nan 0.000 0.597 46 P HA -0.017 nan 4.420 nan 0.000 0.264 46 P C -0.348 176.989 177.300 0.063 0.000 1.183 46 P CA 0.026 63.163 63.100 0.060 0.000 0.763 46 P CB 1.143 32.869 31.700 0.043 0.000 0.807 47 V N 3.979 123.952 119.914 0.099 0.000 2.686 47 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 47 V C -0.050 176.119 176.094 0.125 0.000 1.065 47 V CA -0.752 61.588 62.300 0.067 0.000 0.894 47 V CB 1.996 33.822 31.823 0.004 0.000 1.004 47 V HN 0.477 nan 8.190 nan 0.000 0.424 48 N N 2.155 120.906 118.700 0.085 0.000 2.456 48 N HA 0.728 5.468 4.740 -0.000 0.000 0.288 48 N C -0.596 174.960 175.510 0.077 0.000 1.059 48 N CA -0.130 52.992 53.050 0.120 0.000 0.946 48 N CB 1.766 40.299 38.487 0.076 0.000 1.150 48 N HN 0.840 nan 8.380 nan 0.000 0.479 52 L N 0.905 122.216 121.223 0.147 0.000 2.333 52 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 52 L C -0.338 176.620 176.870 0.146 0.000 1.010 52 L CA -0.936 53.955 54.840 0.085 0.000 0.818 52 L CB 2.347 44.405 42.059 -0.002 0.000 1.306 52 L HN -0.090 nan 8.230 nan 0.000 0.430 53 T N 1.608 116.180 114.554 0.029 0.000 2.743 53 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 53 T C -0.592 174.126 174.700 0.031 0.000 0.972 53 T CA -0.200 61.956 62.100 0.093 0.000 0.967 53 T CB 0.049 68.937 68.868 0.032 0.000 0.926 53 T HN 0.074 nan 8.240 nan 0.000 0.459 54 F N 3.358 123.315 119.950 0.010 0.000 2.411 54 F HA 0.305 4.832 4.527 -0.000 0.000 0.350 54 F C 1.816 177.622 175.800 0.010 0.000 1.114 54 F CA -1.390 56.623 58.000 0.021 0.000 1.135 54 F CB 1.134 40.157 39.000 0.038 0.000 1.120 54 F HN 0.511 nan 8.300 nan 0.000 0.495 55 K N 2.022 122.492 120.400 0.117 0.000 2.218 55 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 55 K C -0.026 176.629 176.600 0.092 0.000 1.046 55 K CA 1.354 57.682 56.287 0.069 0.000 0.933 55 K CB -0.416 32.097 32.500 0.021 0.000 0.728 55 K HN 0.798 nan 8.250 nan 0.000 0.454 56 N N -1.122 117.663 118.700 0.142 0.000 2.710 56 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 56 N C -2.982 172.604 175.510 0.128 0.000 1.327 56 N CA -1.543 51.568 53.050 0.102 0.000 0.861 56 N CB 2.046 40.569 38.487 0.059 0.000 1.532 56 N HN -0.358 nan 8.380 nan 0.000 0.499 57 P HA 0.022 nan 4.420 nan 0.000 0.231 57 P C 0.048 177.373 177.300 0.042 0.000 1.158 57 P CA 0.489 63.597 63.100 0.014 0.000 0.763 57 P CB 0.121 31.815 31.700 -0.010 0.000 0.805 58 L N 0.023 121.302 121.223 0.093 0.000 2.265 58 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 58 L C 0.244 177.271 176.870 0.261 0.000 1.033 58 L CA -0.468 54.451 54.840 0.132 0.000 0.814 58 L CB 0.598 42.701 42.059 0.072 0.000 1.203 58 L HN -0.140 nan 8.230 nan 0.000 0.423 59 G N 4.704 113.660 108.800 0.260 0.000 2.511 59 G HA2 0.436 4.396 3.960 -0.000 0.000 0.318 59 G HA3 0.436 4.396 3.960 -0.000 0.000 0.318 59 G C -1.454 173.534 174.900 0.147 0.000 1.210 59 G CA -0.822 44.445 45.100 0.278 0.000 0.969 59 G HN 0.635 nan 8.290 nan 0.000 0.484 60 L N 1.542 122.619 121.223 -0.244 0.000 2.281 60 L HA 0.574 4.914 4.340 -0.000 0.000 0.285 60 L C 0.939 177.687 176.870 -0.202 0.000 1.074 60 L CA -0.648 53.849 54.840 -0.572 0.000 0.817 60 L CB 0.824 42.166 42.059 -1.196 0.000 1.168 60 L HN 0.649 nan 8.230 nan 0.000 0.434 61 A N 4.485 127.269 122.820 -0.060 0.000 2.366 61 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 61 A C 0.375 177.974 177.584 0.026 0.000 1.084 61 A CA 0.110 52.184 52.037 0.060 0.000 0.794 61 A CB 0.444 19.555 19.000 0.186 0.000 1.034 61 A HN 0.923 nan 8.150 nan 0.000 0.491 62 A N -0.516 122.355 122.820 0.085 0.000 2.425 62 A HA 0.526 4.846 4.320 -0.000 0.000 0.242 62 A C 1.457 179.140 177.584 0.165 0.000 1.077 62 A CA 0.724 52.802 52.037 0.067 0.000 0.781 62 A CB -0.317 18.723 19.000 0.066 0.000 1.020 62 A HN 2.681 nan 8.150 nan 0.000 0.494 63 G N -0.247 108.623 108.800 0.117 0.000 2.278 63 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.210 63 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.210 63 G C 0.739 175.740 174.900 0.167 0.000 1.000 63 G CA 0.631 45.872 45.100 0.235 0.000 0.635 63 G HN 1.262 nan 8.290 nan 0.000 0.495 64 L N 1.388 122.544 121.223 -0.113 0.000 2.071 64 L HA 0.465 4.805 4.340 -0.000 0.000 0.201 64 L C 0.726 177.564 176.870 -0.052 0.000 1.076 64 L CA 2.251 56.959 54.840 -0.221 0.000 0.755 64 L CB -0.060 41.747 42.059 -0.419 0.000 0.915 64 L HN 0.146 nan 8.230 nan 0.000 0.445 65 D N -0.411 120.034 120.400 0.076 0.000 2.518 65 D HA 0.114 4.754 4.640 -0.000 0.000 0.230 65 D C 0.852 177.183 176.300 0.052 0.000 1.138 65 D CA 0.043 54.176 54.000 0.222 0.000 0.964 65 D CB 0.555 41.501 40.800 0.244 0.000 1.011 65 D HN 0.190 nan 8.370 nan 0.000 0.517 66 K N 0.542 120.943 120.400 0.001 0.000 2.283 66 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 66 K C 0.478 177.061 176.600 -0.028 0.000 1.048 66 K CA 0.796 57.066 56.287 -0.027 0.000 0.948 66 K CB 0.580 33.056 32.500 -0.040 0.000 0.742 66 K HN 0.261 nan 8.250 nan 0.000 0.458 67 D N -0.583 119.821 120.400 0.006 0.000 2.431 67 D HA 0.078 4.718 4.640 -0.000 0.000 0.213 67 D C 0.433 176.724 176.300 -0.016 0.000 1.130 67 D CA 0.273 54.266 54.000 -0.011 0.000 0.834 67 D CB 1.040 41.842 40.800 0.003 0.000 0.985 67 D HN 0.272 nan 8.370 nan 0.000 0.504 68 G N 2.279 111.077 108.800 -0.005 0.000 2.295 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.287 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.287 68 G C 0.684 175.560 174.900 -0.040 0.000 1.055 68 G CA 0.263 45.339 45.100 -0.040 0.000 0.922 68 G HN 0.344 nan 8.290 nan 0.000 0.503 69 E N -1.441 118.769 120.200 0.016 0.000 2.385 69 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 69 E C 1.347 177.887 176.600 -0.101 0.000 1.013 69 E CA 0.868 57.261 56.400 -0.013 0.000 0.866 69 E CB 0.282 30.023 29.700 0.069 0.000 0.832 69 E HN 0.505 nan 8.360 nan 0.000 0.500 70 C N 0.501 119.704 119.300 -0.161 0.000 2.913 70 C HA 0.364 4.824 4.460 -0.000 0.000 0.246 70 C C 1.729 176.568 174.990 -0.251 0.000 1.857 70 C CA -0.773 58.076 59.018 -0.281 0.000 1.690 70 C CB -1.006 26.381 27.740 -0.589 0.000 3.235 70 C HN 0.392 nan 8.230 nan 0.000 0.475 71 I N 1.292 121.735 120.570 -0.211 0.000 2.118 71 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 71 I C 2.177 178.126 176.117 -0.281 0.000 1.070 71 I CA 1.741 62.877 61.300 -0.275 0.000 1.327 71 I CB -0.177 37.693 38.000 -0.216 0.000 1.034 71 I HN 0.389 nan 8.210 nan 0.000 0.405 72 D N 1.053 121.363 120.400 -0.150 0.000 2.097 72 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 72 D C 2.257 178.519 176.300 -0.063 0.000 0.989 72 D CA 1.715 55.682 54.000 -0.055 0.000 0.827 72 D CB -0.199 40.604 40.800 0.006 0.000 0.966 72 D HN 0.389 nan 8.370 nan 0.000 0.456 73 A N 0.928 123.688 122.820 -0.101 0.000 1.858 73 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 73 A C 2.463 180.005 177.584 -0.070 0.000 1.190 73 A CA 0.962 52.949 52.037 -0.084 0.000 0.617 73 A CB -0.869 18.050 19.000 -0.134 0.000 0.827 73 A HN 0.183 nan 8.150 nan 0.000 0.443 74 L N -0.623 120.521 121.223 -0.132 0.000 2.083 74 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 74 L C 2.822 179.703 176.870 0.018 0.000 1.083 74 L CA 1.063 55.861 54.840 -0.071 0.000 0.752 74 L CB -0.785 41.137 42.059 -0.228 0.000 0.899 74 L HN 0.502 nan 8.230 nan 0.000 0.433 75 G N -0.192 108.519 108.800 -0.148 0.000 2.422 75 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 75 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 75 G C 0.982 175.960 174.900 0.130 0.000 1.146 75 G CA 0.584 45.651 45.100 -0.055 0.000 0.769 75 G HN 0.450 nan 8.290 nan 0.000 0.547 79 F N 1.691 121.630 119.950 -0.019 0.000 2.572 79 F HA 0.403 4.930 4.527 -0.000 0.000 0.370 79 F C 1.848 177.729 175.800 0.135 0.000 1.103 79 F CA 1.074 59.079 58.000 0.009 0.000 1.286 79 F CB 1.440 40.402 39.000 -0.064 0.000 1.105 79 F HN 0.009 nan 8.300 nan 0.000 0.583 80 G N 0.985 109.980 108.800 0.326 0.000 2.464 80 G HA2 0.116 4.076 3.960 -0.000 0.000 0.217 80 G HA3 0.116 4.076 3.960 -0.000 0.000 0.217 80 G C 0.054 175.177 174.900 0.372 0.000 1.138 80 G CA 0.727 46.001 45.100 0.290 0.000 0.793 80 G HN 0.647 nan 8.290 nan 0.000 0.539 81 S N -1.318 114.648 115.700 0.443 0.000 2.596 81 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 81 S C -1.331 173.422 174.600 0.255 0.000 1.155 81 S CA -0.913 57.545 58.200 0.430 0.000 0.827 81 S CB 2.124 65.651 63.200 0.544 0.000 1.130 81 S HN 0.064 nan 8.310 nan 0.000 0.467 82 I N 0.896 121.551 120.570 0.142 0.000 2.534 82 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 82 I C -0.776 175.283 176.117 -0.097 0.000 1.077 82 I CA -0.293 60.920 61.300 -0.144 0.000 1.051 82 I CB 2.200 39.958 38.000 -0.404 0.000 1.234 82 I HN 0.845 nan 8.210 nan 0.000 0.425 83 E N 7.715 127.852 120.200 -0.104 0.000 2.092 83 E HA 0.467 4.817 4.350 -0.000 0.000 0.271 83 E C -0.785 175.749 176.600 -0.110 0.000 0.919 83 E CA -0.619 55.728 56.400 -0.088 0.000 0.760 83 E CB 1.126 30.849 29.700 0.037 0.000 1.106 83 E HN 0.580 nan 8.360 nan 0.000 0.408 84 I N 1.218 121.711 120.570 -0.128 0.000 2.797 84 I HA 0.892 5.062 4.170 -0.000 0.000 0.310 84 I C 0.593 176.655 176.117 -0.091 0.000 0.990 84 I CA -0.179 61.059 61.300 -0.102 0.000 1.228 84 I CB 1.405 39.343 38.000 -0.104 0.000 1.406 84 I HN 0.725 nan 8.210 nan 0.000 0.534 85 G N 2.499 111.251 108.800 -0.080 0.000 2.422 85 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.607 85 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.607 85 G C -0.463 174.387 174.900 -0.083 0.000 1.270 85 G CA -0.514 44.523 45.100 -0.106 0.000 0.992 85 G HN 0.854 nan 8.290 nan 0.000 0.499 86 T N -0.139 114.330 114.554 -0.141 0.000 2.930 86 T HA 0.471 4.821 4.350 -0.000 0.000 0.306 86 T C 0.265 174.761 174.700 -0.341 0.000 1.045 86 T CA 0.628 62.529 62.100 -0.332 0.000 1.134 86 T CB 1.458 69.869 68.868 -0.761 0.000 0.961 86 T HN 1.455 nan 8.240 nan 0.000 0.545 87 V N 3.697 123.428 119.914 -0.304 0.000 2.864 87 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 87 V C 0.010 175.949 176.094 -0.259 0.000 1.073 87 V CA -0.495 61.669 62.300 -0.228 0.000 0.956 87 V CB 2.401 34.137 31.823 -0.146 0.000 1.023 87 V HN 1.137 nan 8.190 nan 0.000 0.435 88 T N 2.829 117.269 114.554 -0.190 0.000 2.940 88 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 88 T C -2.272 172.358 174.700 -0.116 0.000 1.045 88 T CA -1.877 60.121 62.100 -0.170 0.000 1.018 88 T CB 1.656 70.458 68.868 -0.111 0.000 1.151 88 T HN 0.392 nan 8.240 nan 0.000 0.529 89 P HA -0.038 nan 4.420 nan 0.000 0.214 89 P C 0.270 177.538 177.300 -0.054 0.000 1.163 89 P CA 1.193 64.249 63.100 -0.075 0.000 0.889 89 P CB 0.155 31.812 31.700 -0.071 0.000 0.790 90 R N -0.806 119.665 120.500 -0.047 0.000 2.589 90 R HA 0.375 4.715 4.340 -0.000 0.000 0.293 90 R C -2.425 173.858 176.300 -0.028 0.000 0.963 90 R CA -2.533 53.547 56.100 -0.033 0.000 0.905 90 R CB 1.007 31.293 30.300 -0.023 0.000 1.144 90 R HN 0.039 nan 8.270 nan 0.000 0.459 91 P HA -0.062 nan 4.420 nan 0.000 0.269 91 P C -1.424 175.872 177.300 -0.007 0.000 1.209 91 P CA 0.144 63.233 63.100 -0.018 0.000 0.776 91 P CB 0.782 32.471 31.700 -0.017 0.000 0.876 92 Q N 2.426 122.228 119.800 0.003 0.000 2.418 92 Q HA 0.455 4.795 4.340 -0.000 0.000 0.282 92 Q C -2.512 173.497 176.000 0.015 0.000 1.044 92 Q CA -1.860 53.950 55.803 0.012 0.000 0.813 92 Q CB 1.662 30.415 28.738 0.025 0.000 1.428 92 Q HN 0.125 nan 8.270 nan 0.000 0.402 93 P HA -0.019 nan 4.420 nan 0.000 0.222 93 P C 0.588 177.892 177.300 0.007 0.000 1.153 93 P CA 1.793 64.896 63.100 0.006 0.000 0.798 93 P CB 0.232 31.933 31.700 0.001 0.000 0.796 94 G N 0.527 109.335 108.800 0.013 0.000 2.615 94 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 94 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 94 G C -0.637 174.258 174.900 -0.010 0.000 1.339 94 G CA -0.564 44.540 45.100 0.007 0.000 0.884 94 G HN 0.292 nan 8.290 nan 0.000 0.559 95 N N 1.343 120.032 118.700 -0.020 0.000 2.445 95 N HA 0.338 5.078 4.740 -0.000 0.000 0.264 95 N C -0.091 175.411 175.510 -0.014 0.000 1.227 95 N CA -0.321 52.719 53.050 -0.017 0.000 0.963 95 N CB 0.315 38.791 38.487 -0.019 0.000 1.188 95 N HN 0.585 nan 8.380 nan 0.000 0.491 96 D N 0.971 121.367 120.400 -0.006 0.000 2.399 96 D HA 0.062 4.702 4.640 -0.000 0.000 0.241 96 D C 0.313 176.609 176.300 -0.006 0.000 1.133 96 D CA 0.458 54.456 54.000 -0.004 0.000 0.890 96 D CB 1.121 41.923 40.800 0.003 0.000 1.201 96 D HN 0.212 nan 8.370 nan 0.000 0.432 97 K N 1.792 122.181 120.400 -0.019 0.000 2.118 97 K HA 0.333 4.653 4.320 -0.000 0.000 0.264 97 K C -1.855 174.739 176.600 -0.010 0.000 1.000 97 K CA -1.274 54.989 56.287 -0.041 0.000 0.929 97 K CB 0.269 32.735 32.500 -0.058 0.000 1.021 97 K HN 0.331 nan 8.250 nan 0.000 0.463 98 P HA 0.105 nan 4.420 nan 0.000 0.271 98 P C -0.718 176.492 177.300 -0.150 0.000 1.218 98 P CA -0.251 62.758 63.100 -0.151 0.000 0.780 98 P CB 0.777 32.377 31.700 -0.167 0.000 0.901 99 R N 0.264 120.565 120.500 -0.331 0.000 2.539 99 R HA 0.428 4.768 4.340 -0.000 0.000 0.342 99 R C -0.156 175.962 176.300 -0.302 0.000 0.941 99 R CA -0.477 55.520 56.100 -0.172 0.000 1.146 99 R CB 0.077 30.321 30.300 -0.094 0.000 1.541 99 R HN 0.262 nan 8.270 nan 0.000 0.525 100 L N 1.085 121.879 121.223 -0.714 0.000 2.438 100 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 100 L C -1.815 174.547 176.870 -0.847 0.000 0.972 100 L CA -0.991 53.531 54.840 -0.531 0.000 0.831 100 L CB 1.533 43.404 42.059 -0.312 0.000 1.273 100 L HN 0.002 nan 8.230 nan 0.000 0.405 101 F N 3.092 123.003 119.950 -0.064 0.000 2.576 101 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 101 F C 0.201 175.964 175.800 -0.062 0.000 1.078 101 F CA -0.784 57.178 58.000 -0.064 0.000 0.921 101 F CB 1.771 40.743 39.000 -0.046 0.000 1.232 101 F HN 0.270 nan 8.300 nan 0.000 0.459 102 R N 1.346 121.898 120.500 0.087 0.000 2.598 102 R HA 0.753 5.093 4.340 -0.000 0.000 0.279 102 R C -1.494 174.864 176.300 0.097 0.000 0.984 102 R CA -1.055 55.070 56.100 0.042 0.000 0.999 102 R CB 1.484 31.683 30.300 -0.168 0.000 1.114 102 R HN 0.468 nan 8.270 nan 0.000 0.493 103 L N 2.337 123.651 121.223 0.152 0.000 2.488 103 L HA 0.183 4.523 4.340 -0.000 0.000 0.250 103 L C 0.839 177.769 176.870 0.100 0.000 1.280 103 L CA -0.008 54.887 54.840 0.092 0.000 0.929 103 L CB 1.673 43.766 42.059 0.056 0.000 1.200 103 L HN 0.518 nan 8.230 nan 0.000 0.495 104 V N -0.226 119.770 119.914 0.136 0.000 2.324 104 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 104 V C 1.716 177.841 176.094 0.052 0.000 1.060 104 V CA 1.990 64.407 62.300 0.194 0.000 1.042 104 V CB -0.249 31.712 31.823 0.230 0.000 0.650 104 V HN 0.675 nan 8.190 nan 0.000 0.450 105 D N 0.377 120.794 120.400 0.029 0.000 2.178 105 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 105 D C 1.972 178.243 176.300 -0.047 0.000 0.974 105 D CA 1.573 55.572 54.000 -0.001 0.000 0.841 105 D CB -0.045 40.760 40.800 0.009 0.000 0.953 105 D HN 0.512 nan 8.370 nan 0.000 0.478 106 A N 0.275 123.056 122.820 -0.066 0.000 2.275 106 A HA 0.026 4.346 4.320 -0.000 0.000 0.212 106 A C 0.497 177.963 177.584 -0.196 0.000 1.201 106 A CA -0.013 51.970 52.037 -0.090 0.000 0.843 106 A CB -0.121 18.849 19.000 -0.050 0.000 0.873 106 A HN 0.124 nan 8.150 nan 0.000 0.492 107 E N -0.909 119.069 120.200 -0.370 0.000 2.297 107 E HA -0.189 4.160 4.350 -0.000 0.000 0.228 107 E C 0.474 176.659 176.600 -0.691 0.000 1.213 107 E CA 0.375 56.189 56.400 -0.976 0.000 0.712 107 E CB -1.815 27.458 29.700 -0.712 0.000 1.202 107 E HN 0.727 nan 8.360 nan 0.000 0.376 108 G N -0.208 108.463 108.800 -0.216 0.000 2.730 108 G HA2 0.786 4.746 3.960 -0.000 0.000 0.289 108 G HA3 0.786 4.746 3.960 -0.000 0.000 0.289 108 G C -0.701 174.357 174.900 0.264 0.000 1.341 108 G CA -0.839 44.312 45.100 0.085 0.000 0.932 108 G HN 0.041 nan 8.290 nan 0.000 0.481 109 L N -0.683 120.649 121.223 0.183 0.000 2.359 109 L HA 0.659 4.999 4.340 -0.000 0.000 0.256 109 L C -0.935 175.979 176.870 0.074 0.000 1.026 109 L CA -0.897 54.020 54.840 0.129 0.000 0.828 109 L CB 2.684 44.782 42.059 0.065 0.000 1.406 109 L HN 0.304 nan 8.230 nan 0.000 0.413 110 I N 1.664 122.294 120.570 0.100 0.000 2.569 110 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 110 I C -1.269 174.942 176.117 0.157 0.000 1.088 110 I CA -0.408 60.954 61.300 0.104 0.000 1.047 110 I CB 2.301 40.360 38.000 0.098 0.000 1.237 110 I HN 0.759 nan 8.210 nan 0.000 0.421 111 N N 5.471 124.218 118.700 0.079 0.000 2.329 111 N HA 0.783 5.523 4.740 -0.000 0.000 0.282 111 N C -1.250 174.283 175.510 0.038 0.000 1.198 111 N CA -0.973 52.109 53.050 0.054 0.000 0.790 111 N CB 1.886 40.346 38.487 -0.044 0.000 1.579 111 N HN 0.626 nan 8.380 nan 0.000 0.475 115 F N 1.177 121.110 119.950 -0.027 0.000 2.985 115 F HA -0.156 4.371 4.527 -0.000 0.000 0.303 115 F C 0.621 176.399 175.800 -0.037 0.000 0.976 115 F CA 0.118 58.100 58.000 -0.030 0.000 1.013 115 F CB -2.592 36.390 39.000 -0.031 0.000 1.060 115 F HN 0.610 nan 8.300 nan 0.000 0.780 116 N N 1.876 120.655 118.700 0.131 0.000 2.420 116 N HA 0.365 5.105 4.740 -0.000 0.000 0.262 116 N C -0.032 175.493 175.510 0.025 0.000 1.144 116 N CA 0.239 53.319 53.050 0.051 0.000 0.952 116 N CB 1.178 39.671 38.487 0.009 0.000 1.081 116 N HN 0.719 nan 8.380 nan 0.000 0.480 117 N N 0.130 118.837 118.700 0.011 0.000 2.710 117 N HA 0.212 4.952 4.740 -0.000 0.000 0.257 117 N C -0.711 174.788 175.510 -0.018 0.000 1.327 117 N CA -0.900 52.140 53.050 -0.016 0.000 0.861 117 N CB 0.544 39.004 38.487 -0.046 0.000 1.532 117 N HN 0.074 nan 8.380 nan 0.000 0.499 118 L N 0.640 121.849 121.223 -0.024 0.000 2.612 118 L HA 0.479 4.819 4.340 -0.000 0.000 0.230 118 L C 0.928 177.778 176.870 -0.034 0.000 1.140 118 L CA 1.080 55.906 54.840 -0.023 0.000 0.896 118 L CB -1.326 40.722 42.059 -0.019 0.000 1.065 118 L HN 1.014 nan 8.230 nan 0.000 0.447 119 G N -1.629 107.144 108.800 -0.045 0.000 2.675 119 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 119 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 119 G C 0.467 175.329 174.900 -0.063 0.000 1.215 119 G CA -0.391 44.678 45.100 -0.052 0.000 0.777 119 G HN -0.134 nan 8.290 nan 0.000 0.638 120 V N 0.424 120.298 119.914 -0.067 0.000 2.427 120 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 120 V C 2.340 178.393 176.094 -0.068 0.000 1.051 120 V CA 2.956 65.215 62.300 -0.069 0.000 1.048 120 V CB -0.452 31.334 31.823 -0.061 0.000 0.666 120 V HN 0.761 nan 8.190 nan 0.000 0.456 121 D N 0.127 120.492 120.400 -0.058 0.000 2.117 121 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 121 D C 1.964 178.217 176.300 -0.079 0.000 0.987 121 D CA 1.913 55.876 54.000 -0.063 0.000 0.829 121 D CB -0.389 40.384 40.800 -0.045 0.000 0.961 121 D HN 0.613 nan 8.370 nan 0.000 0.460 122 N N 0.714 119.374 118.700 -0.067 0.000 2.166 122 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 122 N C 1.938 177.399 175.510 -0.083 0.000 1.019 122 N CA 0.577 53.587 53.050 -0.067 0.000 0.856 122 N CB -0.235 38.222 38.487 -0.049 0.000 0.993 122 N HN 0.131 nan 8.380 nan 0.000 0.426 123 L N -0.334 120.838 121.223 -0.086 0.000 2.093 123 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 123 L C 1.792 178.580 176.870 -0.137 0.000 1.085 123 L CA 0.923 55.705 54.840 -0.097 0.000 0.755 123 L CB -0.208 41.797 42.059 -0.089 0.000 0.904 123 L HN 0.040 nan 8.230 nan 0.000 0.435 124 V N 0.068 119.882 119.914 -0.166 0.000 2.407 124 V HA -0.212 3.907 4.120 -0.000 0.000 0.248 124 V C 2.608 178.513 176.094 -0.314 0.000 1.055 124 V CA 1.669 63.798 62.300 -0.285 0.000 1.049 124 V CB -0.626 31.008 31.823 -0.316 0.000 0.662 124 V HN 0.470 nan 8.190 nan 0.000 0.455 125 E N 0.368 120.440 120.200 -0.212 0.000 2.110 125 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 125 E C 2.012 178.518 176.600 -0.156 0.000 0.988 125 E CA 1.351 57.646 56.400 -0.175 0.000 0.804 125 E CB -0.566 29.064 29.700 -0.117 0.000 0.745 125 E HN 0.735 nan 8.360 nan 0.000 0.458 126 N N 0.011 118.628 118.700 -0.138 0.000 2.142 126 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 126 N C 1.925 177.349 175.510 -0.142 0.000 1.023 126 N CA 1.038 54.016 53.050 -0.122 0.000 0.852 126 N CB 0.107 38.537 38.487 -0.096 0.000 0.998 126 N HN -0.066 nan 8.380 nan 0.000 0.424 127 V N 1.765 121.584 119.914 -0.158 0.000 2.407 127 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 127 V C 1.942 177.951 176.094 -0.143 0.000 1.055 127 V CA 1.595 63.810 62.300 -0.142 0.000 1.049 127 V CB -0.412 31.328 31.823 -0.138 0.000 0.662 127 V HN 0.284 nan 8.190 nan 0.000 0.455 128 K N 0.030 120.315 120.400 -0.192 0.000 2.209 128 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 128 K C 2.025 178.547 176.600 -0.130 0.000 1.048 128 K CA 1.251 57.456 56.287 -0.138 0.000 0.940 128 K CB -0.148 32.254 32.500 -0.163 0.000 0.729 128 K HN 0.465 nan 8.250 nan 0.000 0.451 129 K N 0.198 120.495 120.400 -0.171 0.000 2.361 129 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 129 K C 0.580 176.919 176.600 -0.435 0.000 1.039 129 K CA -0.068 56.082 56.287 -0.229 0.000 1.001 129 K CB 0.496 32.900 32.500 -0.160 0.000 0.795 129 K HN 0.050 nan 8.250 nan 0.000 0.495 130 A N 1.068 123.689 122.820 -0.332 0.000 2.366 130 A HA 0.097 4.417 4.320 -0.000 0.000 0.249 130 A C -0.018 177.302 177.584 -0.440 0.000 1.084 130 A CA -0.051 51.789 52.037 -0.329 0.000 0.794 130 A CB 0.136 19.058 19.000 -0.131 0.000 1.034 130 A HN 0.291 nan 8.150 nan 0.000 0.491 131 H N -0.186 118.911 119.070 0.045 0.000 2.916 131 H HA 0.093 4.649 4.556 -0.000 0.000 0.262 131 H C -0.793 174.588 175.328 0.089 0.000 1.178 131 H CA -0.445 55.630 56.048 0.045 0.000 1.090 131 H CB -0.314 29.461 29.762 0.022 0.000 1.657 131 H HN 0.680 nan 8.280 nan 0.000 0.601 132 Y N 4.453 124.770 120.300 0.028 0.000 2.811 132 Y HA -0.095 4.455 4.550 -0.000 0.000 0.334 132 Y C 1.306 177.208 175.900 0.003 0.000 1.247 132 Y CA -0.021 58.083 58.100 0.007 0.000 1.526 132 Y CB 0.732 39.173 38.460 -0.031 0.000 1.284 132 Y HN 0.202 nan 8.280 nan 0.000 0.586 133 D N 2.226 122.381 120.400 -0.408 0.000 2.369 133 D HA 0.148 4.788 4.640 -0.000 0.000 0.211 133 D C 0.875 176.777 176.300 -0.663 0.000 1.077 133 D CA 0.406 54.164 54.000 -0.403 0.000 0.842 133 D CB -0.245 40.444 40.800 -0.186 0.000 0.947 133 D HN 0.610 nan 8.370 nan 0.000 0.509 134 G N 0.462 108.366 108.800 -1.493 0.000 2.525 134 G HA2 0.419 4.379 3.960 -0.000 0.000 0.287 134 G HA3 0.419 4.379 3.960 -0.000 0.000 0.287 134 G C -0.347 174.132 174.900 -0.702 0.000 1.350 134 G CA -0.531 43.954 45.100 -1.024 0.000 1.039 134 G HN 0.039 nan 8.290 nan 0.000 0.513 135 V N 0.179 119.902 119.914 -0.318 0.000 2.583 135 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 135 V C -0.072 176.037 176.094 0.025 0.000 1.051 135 V CA -0.350 61.793 62.300 -0.262 0.000 1.010 135 V CB 1.223 32.650 31.823 -0.660 0.000 0.988 135 V HN 0.495 nan 8.190 nan 0.000 0.478 136 L N 5.120 126.318 121.223 -0.042 0.000 2.280 136 L HA 0.794 5.134 4.340 -0.000 0.000 0.287 136 L C 0.419 177.092 176.870 -0.330 0.000 1.023 136 L CA 0.320 55.131 54.840 -0.049 0.000 0.819 136 L CB 1.019 43.071 42.059 -0.013 0.000 1.212 136 L HN 0.676 nan 8.230 nan 0.000 0.420 137 G N 6.094 114.604 108.800 -0.483 0.000 2.356 137 G HA2 0.597 4.557 3.960 -0.000 0.000 0.322 137 G HA3 0.597 4.557 3.960 -0.000 0.000 0.322 137 G C -0.832 173.766 174.900 -0.502 0.000 1.125 137 G CA -0.480 43.975 45.100 -1.075 0.000 0.885 137 G HN 0.592 nan 8.290 nan 0.000 0.467 138 I N 2.639 122.957 120.570 -0.420 0.000 2.382 138 I HA 0.183 4.353 4.170 -0.000 0.000 0.285 138 I C -0.426 175.611 176.117 -0.133 0.000 1.007 138 I CA -0.890 60.284 61.300 -0.210 0.000 1.142 138 I CB 1.639 39.548 38.000 -0.153 0.000 1.289 138 I HN 0.346 nan 8.210 nan 0.000 0.453 139 N N 8.588 127.230 118.700 -0.098 0.000 2.419 139 N HA 0.453 5.193 4.740 -0.000 0.000 0.264 139 N C -0.900 174.557 175.510 -0.089 0.000 1.031 139 N CA -0.262 52.758 53.050 -0.050 0.000 0.951 139 N CB 1.196 39.663 38.487 -0.034 0.000 1.101 139 N HN 0.593 nan 8.380 nan 0.000 0.488 140 I N -0.119 120.427 120.570 -0.040 0.000 2.740 140 I HA 0.889 5.058 4.170 -0.000 0.000 0.303 140 I C 0.258 176.326 176.117 -0.083 0.000 1.044 140 I CA -0.906 60.342 61.300 -0.086 0.000 1.064 140 I CB 2.183 40.175 38.000 -0.013 0.000 1.249 140 I HN 0.411 nan 8.210 nan 0.000 0.433 141 G N 3.041 111.643 108.800 -0.331 0.000 2.788 141 G HA2 0.403 4.363 3.960 -0.000 0.000 0.293 141 G HA3 0.403 4.363 3.960 -0.000 0.000 0.293 141 G C -1.940 172.638 174.900 -0.537 0.000 1.392 141 G CA -0.966 43.901 45.100 -0.388 0.000 0.810 141 G HN 0.835 nan 8.290 nan 0.000 0.508 142 K N 0.121 120.339 120.400 -0.303 0.000 2.143 142 K HA 0.269 4.589 4.320 -0.000 0.000 0.272 142 K C -0.077 176.528 176.600 0.008 0.000 1.001 142 K CA -0.414 55.745 56.287 -0.215 0.000 0.915 142 K CB 0.585 33.031 32.500 -0.089 0.000 1.047 142 K HN 0.470 nan 8.250 nan 0.000 0.458 143 N N 2.525 121.204 118.700 -0.034 0.000 2.479 143 N HA -0.052 4.688 4.740 -0.000 0.000 0.257 143 N C 0.793 176.323 175.510 0.033 0.000 1.232 143 N CA 0.068 53.128 53.050 0.016 0.000 0.920 143 N CB 0.992 39.471 38.487 -0.013 0.000 1.105 143 N HN 0.556 nan 8.380 nan 0.000 0.444 144 K N 1.225 121.650 120.400 0.042 0.000 2.020 144 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 144 K C 0.231 176.834 176.600 0.006 0.000 1.050 144 K CA 1.641 57.938 56.287 0.016 0.000 0.929 144 K CB 0.062 32.565 32.500 0.005 0.000 0.714 144 K HN 0.563 nan 8.250 nan 0.000 0.443 145 D N 0.512 120.915 120.400 0.005 0.000 2.350 145 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 145 D C 0.010 176.311 176.300 0.003 0.000 0.968 145 D CA 0.686 54.687 54.000 0.002 0.000 0.894 145 D CB -0.148 40.653 40.800 0.000 0.000 0.909 145 D HN 0.193 nan 8.370 nan 0.000 0.520 146 T N 2.956 117.511 114.554 0.003 0.000 2.779 146 T HA 0.213 4.563 4.350 -0.000 0.000 0.296 146 T C -2.411 172.297 174.700 0.013 0.000 0.938 146 T CA -1.258 60.844 62.100 0.003 0.000 1.119 146 T CB 1.331 70.195 68.868 -0.007 0.000 0.891 146 T HN -0.087 nan 8.240 nan 0.000 0.526 147 P HA 0.035 nan 4.420 nan 0.000 0.263 147 P C 1.169 178.487 177.300 0.031 0.000 1.195 147 P CA -0.152 62.961 63.100 0.020 0.000 0.762 147 P CB 0.526 32.237 31.700 0.018 0.000 0.799 148 V N 3.811 123.746 119.914 0.035 0.000 2.527 148 V HA -0.304 3.816 4.120 -0.000 0.000 0.255 148 V C 1.447 177.573 176.094 0.053 0.000 1.081 148 V CA 2.196 64.526 62.300 0.050 0.000 1.092 148 V CB -0.781 31.068 31.823 0.043 0.000 0.673 148 V HN 0.507 nan 8.190 nan 0.000 0.470 149 E N -0.040 120.185 120.200 0.041 0.000 2.338 149 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 149 E C 1.833 178.458 176.600 0.042 0.000 1.007 149 E CA 0.959 57.382 56.400 0.038 0.000 0.849 149 E CB -0.126 29.593 29.700 0.030 0.000 0.774 149 E HN 0.796 nan 8.360 nan 0.000 0.506 150 Q N -0.853 118.974 119.800 0.045 0.000 2.159 150 Q HA 0.248 4.588 4.340 -0.000 0.000 0.217 150 Q C 1.627 177.666 176.000 0.064 0.000 0.818 150 Q CA 0.202 56.032 55.803 0.045 0.000 1.008 150 Q CB 1.108 29.864 28.738 0.030 0.000 1.148 150 Q HN 0.280 nan 8.270 nan 0.000 0.491 151 G N 2.939 111.795 108.800 0.093 0.000 2.485 151 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 151 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 151 G C 1.484 176.531 174.900 0.244 0.000 1.115 151 G CA 1.206 46.392 45.100 0.143 0.000 0.751 151 G HN 0.425 nan 8.290 nan 0.000 0.567 152 K N 0.387 120.920 120.400 0.222 0.000 2.152 152 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 152 K C 1.592 178.293 176.600 0.168 0.000 1.048 152 K CA 1.651 58.075 56.287 0.229 0.000 0.933 152 K CB -0.284 32.274 32.500 0.096 0.000 0.721 152 K HN 0.108 nan 8.250 nan 0.000 0.447 153 D N 1.652 122.107 120.400 0.092 0.000 2.117 153 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 153 D C 1.496 177.809 176.300 0.022 0.000 0.987 153 D CA 1.331 55.359 54.000 0.047 0.000 0.829 153 D CB -0.355 40.459 40.800 0.025 0.000 0.961 153 D HN 0.303 nan 8.370 nan 0.000 0.460 154 D N -0.319 120.067 120.400 -0.023 0.000 2.117 154 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 154 D C 2.064 178.271 176.300 -0.156 0.000 0.987 154 D CA 0.775 54.697 54.000 -0.130 0.000 0.829 154 D CB -0.469 40.186 40.800 -0.243 0.000 0.961 154 D HN 0.353 nan 8.370 nan 0.000 0.460 155 Y N 0.717 121.015 120.300 -0.004 0.000 2.181 155 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 155 Y C 2.429 178.325 175.900 -0.006 0.000 1.146 155 Y CA 0.608 58.703 58.100 -0.008 0.000 1.164 155 Y CB -0.299 38.157 38.460 -0.007 0.000 0.982 155 Y HN -0.045 nan 8.280 nan 0.000 0.515 156 L N -0.610 120.698 121.223 0.141 0.000 2.056 156 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 156 L C 2.184 179.079 176.870 0.042 0.000 1.078 156 L CA 1.297 56.183 54.840 0.076 0.000 0.749 156 L CB -0.700 41.391 42.059 0.054 0.000 0.901 156 L HN 0.287 nan 8.230 nan 0.000 0.433 157 I N -0.385 120.198 120.570 0.023 0.000 2.127 157 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 157 I C 1.842 177.965 176.117 0.009 0.000 1.075 157 I CA 0.560 61.864 61.300 0.007 0.000 1.334 157 I CB -0.282 37.711 38.000 -0.012 0.000 1.040 157 I HN 0.312 nan 8.210 nan 0.000 0.405 161 K N 1.373 121.827 120.400 0.089 0.000 2.167 161 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 161 K C 2.252 178.958 176.600 0.176 0.000 1.052 161 K CA 1.457 57.812 56.287 0.114 0.000 0.956 161 K CB 0.276 32.809 32.500 0.055 0.000 0.735 161 K HN 0.285 nan 8.250 nan 0.000 0.451 162 I N -3.063 117.590 120.570 0.137 0.000 3.645 162 I HA 0.005 4.175 4.170 -0.000 0.000 0.300 162 I C 1.938 178.112 176.117 0.095 0.000 1.260 162 I CA 0.123 61.520 61.300 0.161 0.000 1.365 162 I CB -0.274 37.756 38.000 0.050 0.000 1.077 162 I HN -0.079 nan 8.210 nan 0.000 0.439 163 Y N 3.111 123.347 120.300 -0.107 0.000 2.096 163 Y HA -0.362 4.188 4.550 -0.000 0.000 0.278 163 Y C 2.610 178.267 175.900 -0.406 0.000 1.192 163 Y CA 2.479 60.423 58.100 -0.260 0.000 1.143 163 Y CB -0.246 38.001 38.460 -0.355 0.000 0.963 163 Y HN 0.321 nan 8.280 nan 0.000 0.505 164 A N -2.125 120.399 122.820 -0.494 0.000 2.235 164 A HA -0.043 4.277 4.320 -0.000 0.000 0.208 164 A C 0.835 177.860 177.584 -0.931 0.000 1.172 164 A CA 1.037 52.608 52.037 -0.777 0.000 0.786 164 A CB -0.872 17.608 19.000 -0.866 0.000 0.804 164 A HN 0.682 nan 8.150 nan 0.000 0.479 165 Y N -1.942 118.259 120.300 -0.165 0.000 2.563 165 Y HA 0.535 5.085 4.550 -0.000 0.000 0.250 165 Y C 1.039 176.842 175.900 -0.161 0.000 1.126 165 Y CA -0.284 57.737 58.100 -0.133 0.000 1.231 165 Y CB 0.102 38.504 38.460 -0.096 0.000 1.288 165 Y HN 0.235 nan 8.280 nan 0.000 0.537 166 A N 0.357 123.105 122.820 -0.121 0.000 2.303 166 A HA 0.640 4.959 4.320 -0.000 0.000 0.317 166 A C 1.480 178.942 177.584 -0.203 0.000 1.149 166 A CA 0.179 52.115 52.037 -0.169 0.000 0.822 166 A CB 0.598 19.483 19.000 -0.193 0.000 1.131 166 A HN 0.403 nan 8.150 nan 0.000 0.493 167 G N 0.067 108.752 108.800 -0.192 0.000 2.395 167 G HA2 0.297 4.257 3.960 -0.000 0.000 0.214 167 G HA3 0.297 4.257 3.960 -0.000 0.000 0.214 167 G C 0.271 175.150 174.900 -0.035 0.000 1.177 167 G CA 1.524 46.544 45.100 -0.133 0.000 0.794 167 G HN 1.177 nan 8.290 nan 0.000 0.532 168 Y N -1.809 118.435 120.300 -0.092 0.000 2.597 168 Y HA 0.733 5.283 4.550 -0.000 0.000 0.340 168 Y C -1.243 174.627 175.900 -0.049 0.000 1.097 168 Y CA -2.330 55.733 58.100 -0.062 0.000 1.037 168 Y CB 0.922 39.399 38.460 0.028 0.000 1.305 168 Y HN -0.063 nan 8.280 nan 0.000 0.463 169 I N 2.774 123.422 120.570 0.130 0.000 2.441 169 I HA 0.741 4.911 4.170 -0.000 0.000 0.295 169 I C -0.460 175.773 176.117 0.193 0.000 0.994 169 I CA -1.221 60.114 61.300 0.058 0.000 1.144 169 I CB 1.897 39.914 38.000 0.028 0.000 1.314 169 I HN 0.894 nan 8.210 nan 0.000 0.445 170 A N 7.590 130.493 122.820 0.139 0.000 2.287 170 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 170 A C -0.553 177.096 177.584 0.108 0.000 1.220 170 A CA -0.521 51.618 52.037 0.170 0.000 0.835 170 A CB 0.513 19.639 19.000 0.209 0.000 1.180 170 A HN 0.513 nan 8.150 nan 0.000 0.500 171 I N 3.243 123.862 120.570 0.081 0.000 2.291 171 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 171 I C 0.147 176.309 176.117 0.073 0.000 1.064 171 I CA -0.367 60.964 61.300 0.052 0.000 1.269 171 I CB 0.346 38.281 38.000 -0.109 0.000 1.418 171 I HN 0.613 nan 8.210 nan 0.000 0.485 172 N N 8.165 126.976 118.700 0.185 0.000 2.415 172 N HA 0.238 4.978 4.740 -0.000 0.000 0.246 172 N C 0.295 175.958 175.510 0.255 0.000 1.078 172 N CA -0.196 52.972 53.050 0.198 0.000 0.942 172 N CB 0.586 39.190 38.487 0.195 0.000 1.140 172 N HN 0.623 nan 8.380 nan 0.000 0.501 173 I N 0.597 121.241 120.570 0.123 0.000 3.817 173 I HA 0.278 4.448 4.170 -0.000 0.000 0.325 173 I C 0.208 176.344 176.117 0.030 0.000 1.550 173 I CA -0.311 61.036 61.300 0.079 0.000 1.100 173 I CB 0.137 38.103 38.000 -0.056 0.000 1.216 173 I HN 0.259 nan 8.210 nan 0.000 0.481 174 S N -1.046 114.697 115.700 0.072 0.000 2.730 174 S HA 0.220 4.690 4.470 -0.000 0.000 0.244 174 S C 0.581 175.208 174.600 0.044 0.000 1.022 174 S CA -0.361 57.858 58.200 0.033 0.000 1.014 174 S CB -0.016 63.204 63.200 0.034 0.000 0.963 174 S HN 0.370 nan 8.310 nan 0.000 0.540 175 S N 3.492 119.232 115.700 0.067 0.000 2.564 175 S HA 0.341 4.811 4.470 -0.000 0.000 0.278 175 S C -1.547 173.010 174.600 -0.073 0.000 1.333 175 S CA -1.058 57.137 58.200 -0.008 0.000 1.048 175 S CB 0.929 64.043 63.200 -0.144 0.000 0.900 175 S HN 0.297 nan 8.310 nan 0.000 0.505 176 P HA 0.171 nan 4.420 nan 0.000 0.261 176 P C -0.067 177.172 177.300 -0.100 0.000 1.268 176 P CA 0.134 63.196 63.100 -0.064 0.000 0.833 176 P CB 0.154 31.834 31.700 -0.033 0.000 1.231 177 N N -0.252 118.344 118.700 -0.173 0.000 2.270 177 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 177 N C -0.119 175.237 175.510 -0.257 0.000 1.117 177 N CA 0.457 53.389 53.050 -0.196 0.000 0.845 177 N CB 0.459 38.829 38.487 -0.195 0.000 0.980 177 N HN 0.018 nan 8.380 nan 0.000 0.486 178 T N 2.501 116.886 114.554 -0.282 0.000 2.892 178 T HA 0.302 4.652 4.350 -0.000 0.000 0.311 178 T C -2.673 171.955 174.700 -0.120 0.000 1.033 178 T CA -1.304 60.652 62.100 -0.240 0.000 0.991 178 T CB 2.243 70.906 68.868 -0.343 0.000 0.981 178 T HN -0.142 nan 8.240 nan 0.000 0.457 179 P HA 0.059 nan 4.420 nan 0.000 0.257 179 P C 1.118 178.406 177.300 -0.020 0.000 1.153 179 P CA 1.243 64.320 63.100 -0.039 0.000 0.762 179 P CB 0.035 31.719 31.700 -0.027 0.000 0.743 180 G N 2.559 111.354 108.800 -0.008 0.000 2.175 180 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 180 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 180 G C 0.757 175.660 174.900 0.006 0.000 0.979 180 G CA 0.363 45.469 45.100 0.010 0.000 0.663 180 G HN 0.562 nan 8.290 nan 0.000 0.533 181 L N 0.437 121.656 121.223 -0.008 0.000 2.046 181 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 181 L C 2.762 179.617 176.870 -0.024 0.000 1.077 181 L CA 2.705 57.552 54.840 0.012 0.000 0.747 181 L CB -0.466 41.599 42.059 0.010 0.000 0.896 181 L HN 0.390 nan 8.230 nan 0.000 0.432 182 R N -0.904 119.561 120.500 -0.057 0.000 2.249 182 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 182 R C 1.955 178.053 176.300 -0.336 0.000 1.121 182 R CA 1.440 57.450 56.100 -0.150 0.000 0.997 182 R CB -0.800 29.448 30.300 -0.087 0.000 0.867 182 R HN 0.668 nan 8.270 nan 0.000 0.465 183 T N -1.264 113.194 114.554 -0.160 0.000 3.051 183 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 183 T C 1.727 176.320 174.700 -0.178 0.000 1.127 183 T CA 0.620 62.653 62.100 -0.112 0.000 1.107 183 T CB -0.116 68.801 68.868 0.081 0.000 0.898 183 T HN 0.176 nan 8.240 nan 0.000 0.517 184 L N 1.200 122.323 121.223 -0.168 0.000 2.551 184 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 184 L C 2.583 179.338 176.870 -0.191 0.000 1.153 184 L CA 0.755 55.521 54.840 -0.122 0.000 0.851 184 L CB -0.492 41.527 42.059 -0.067 0.000 0.959 184 L HN 0.568 nan 8.230 nan 0.000 0.451 185 Q N -1.243 118.333 119.800 -0.372 0.000 2.204 185 Q HA 0.103 4.443 4.340 -0.000 0.000 0.209 185 Q C -0.498 175.360 176.000 -0.237 0.000 0.861 185 Q CA -0.199 55.411 55.803 -0.322 0.000 0.971 185 Q CB 0.153 28.694 28.738 -0.328 0.000 1.095 185 Q HN 0.376 nan 8.270 nan 0.000 0.486 186 Y N -0.335 119.968 120.300 0.005 0.000 2.393 186 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 186 Y C 1.404 177.310 175.900 0.011 0.000 0.988 186 Y CA -0.869 57.237 58.100 0.009 0.000 1.078 186 Y CB 1.786 40.252 38.460 0.010 0.000 1.203 186 Y HN 0.254 nan 8.280 nan 0.000 0.453 187 G N 2.164 111.078 108.800 0.190 0.000 2.648 187 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.357 187 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.357 187 G C 0.952 175.903 174.900 0.085 0.000 1.342 187 G CA 1.146 46.313 45.100 0.111 0.000 0.978 187 G HN 0.828 nan 8.290 nan 0.000 0.532 188 E N 0.442 120.684 120.200 0.070 0.000 2.160 188 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 188 E C 2.977 179.601 176.600 0.040 0.000 0.991 188 E CA 1.180 57.614 56.400 0.056 0.000 0.810 188 E CB -0.307 29.422 29.700 0.047 0.000 0.742 188 E HN 0.617 nan 8.360 nan 0.000 0.466 189 A N 0.948 123.794 122.820 0.043 0.000 1.969 189 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 189 A C 2.111 179.684 177.584 -0.018 0.000 1.169 189 A CA 0.894 52.943 52.037 0.020 0.000 0.635 189 A CB -0.311 18.709 19.000 0.034 0.000 0.810 189 A HN 0.228 nan 8.150 nan 0.000 0.445 190 L N -0.295 120.920 121.223 -0.013 0.000 2.131 190 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 190 L C 1.613 178.419 176.870 -0.107 0.000 1.087 190 L CA 2.138 56.942 54.840 -0.061 0.000 0.767 190 L CB -0.525 41.519 42.059 -0.025 0.000 0.917 190 L HN 0.296 nan 8.230 nan 0.000 0.441 191 D N -0.009 120.369 120.400 -0.036 0.000 2.117 191 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 191 D C 1.610 177.835 176.300 -0.126 0.000 0.987 191 D CA 1.572 55.553 54.000 -0.032 0.000 0.829 191 D CB -0.054 40.832 40.800 0.143 0.000 0.961 191 D HN 0.444 nan 8.370 nan 0.000 0.460 192 D N 0.760 121.128 120.400 -0.054 0.000 2.117 192 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 192 D C 2.294 178.541 176.300 -0.089 0.000 0.982 192 D CA 0.115 54.090 54.000 -0.043 0.000 0.828 192 D CB -0.314 40.480 40.800 -0.009 0.000 0.967 192 D HN 0.196 nan 8.370 nan 0.000 0.464 193 L N 0.663 121.815 121.223 -0.118 0.000 1.976 193 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 193 L C 2.452 179.204 176.870 -0.197 0.000 1.071 193 L CA 1.083 55.836 54.840 -0.145 0.000 0.746 193 L CB -0.309 41.640 42.059 -0.183 0.000 0.890 193 L HN 0.045 nan 8.230 nan 0.000 0.432 194 L N -0.886 120.155 121.223 -0.304 0.000 2.127 194 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 194 L C 2.444 179.131 176.870 -0.306 0.000 1.089 194 L CA 1.546 56.158 54.840 -0.379 0.000 0.757 194 L CB -0.911 40.748 42.059 -0.667 0.000 0.899 194 L HN 0.333 nan 8.230 nan 0.000 0.434 195 T N -0.167 114.219 114.554 -0.279 0.000 2.812 195 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 195 T C 2.044 176.732 174.700 -0.020 0.000 1.042 195 T CA 1.242 63.312 62.100 -0.049 0.000 1.140 195 T CB -0.106 68.777 68.868 0.025 0.000 0.870 195 T HN 0.444 nan 8.240 nan 0.000 0.445 196 A N 1.029 123.824 122.820 -0.041 0.000 1.930 196 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 196 A C 2.262 179.837 177.584 -0.014 0.000 1.175 196 A CA 0.993 53.021 52.037 -0.015 0.000 0.627 196 A CB -0.686 18.308 19.000 -0.009 0.000 0.815 196 A HN 0.504 nan 8.150 nan 0.000 0.443 197 I N -0.618 119.929 120.570 -0.039 0.000 2.202 197 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 197 I C 2.359 178.475 176.117 -0.002 0.000 1.091 197 I CA 1.166 62.451 61.300 -0.026 0.000 1.368 197 I CB -0.230 37.731 38.000 -0.065 0.000 1.058 197 I HN 0.158 nan 8.210 nan 0.000 0.410 198 K N 0.643 121.048 120.400 0.009 0.000 2.057 198 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 198 K C 1.773 178.400 176.600 0.045 0.000 1.049 198 K CA 1.206 57.522 56.287 0.049 0.000 0.931 198 K CB -0.884 31.669 32.500 0.088 0.000 0.714 198 K HN 0.427 nan 8.250 nan 0.000 0.440 199 N N 1.463 120.183 118.700 0.033 0.000 2.120 199 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 199 N C 1.788 177.298 175.510 0.001 0.000 1.024 199 N CA 1.340 54.404 53.050 0.024 0.000 0.852 199 N CB 0.102 38.602 38.487 0.021 0.000 1.003 199 N HN 0.068 nan 8.380 nan 0.000 0.424 200 K N 1.334 121.729 120.400 -0.008 0.000 2.057 200 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 200 K C 2.222 178.776 176.600 -0.077 0.000 1.050 200 K CA 1.225 57.490 56.287 -0.035 0.000 0.935 200 K CB -0.293 32.196 32.500 -0.017 0.000 0.715 200 K HN 0.202 nan 8.250 nan 0.000 0.439 201 Q N 0.152 119.928 119.800 -0.039 0.000 2.084 201 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 201 Q C 1.807 177.779 176.000 -0.047 0.000 0.978 201 Q CA 2.003 57.778 55.803 -0.046 0.000 0.844 201 Q CB -0.229 28.512 28.738 0.005 0.000 0.898 201 Q HN 0.397 nan 8.270 nan 0.000 0.426 202 N N 0.492 119.199 118.700 0.011 0.000 2.084 202 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 202 N C 1.255 176.752 175.510 -0.020 0.000 1.030 202 N CA 1.924 54.997 53.050 0.038 0.000 0.849 202 N CB -0.107 38.410 38.487 0.050 0.000 1.012 202 N HN 0.257 nan 8.380 nan 0.000 0.423 203 D N 0.060 120.426 120.400 -0.057 0.000 2.117 203 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 203 D C 2.002 178.210 176.300 -0.152 0.000 0.987 203 D CA 0.743 54.694 54.000 -0.082 0.000 0.829 203 D CB -0.303 40.454 40.800 -0.072 0.000 0.961 203 D HN 0.346 nan 8.370 nan 0.000 0.460 204 L N 0.560 121.621 121.223 -0.271 0.000 2.131 204 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 204 L C 2.638 179.272 176.870 -0.393 0.000 1.092 204 L CA 0.925 55.477 54.840 -0.480 0.000 0.759 204 L CB -0.394 40.979 42.059 -1.143 0.000 0.903 204 L HN 0.049 nan 8.230 nan 0.000 0.435 205 Q N 0.636 120.302 119.800 -0.223 0.000 2.119 205 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 205 Q C 1.264 177.267 176.000 0.004 0.000 0.972 205 Q CA 1.017 56.846 55.803 0.045 0.000 0.847 205 Q CB 0.118 28.971 28.738 0.191 0.000 0.903 205 Q HN 0.491 nan 8.270 nan 0.000 0.433 209 H N 0.596 119.761 119.070 0.159 0.000 2.886 209 H HA -0.128 4.428 4.556 -0.000 0.000 0.294 209 H C 0.257 175.674 175.328 0.148 0.000 1.246 209 H CA 1.441 57.561 56.048 0.120 0.000 1.142 209 H CB -1.605 28.199 29.762 0.069 0.000 1.358 209 H HN 0.616 nan 8.280 nan 0.000 0.406 210 K N -1.336 119.222 120.400 0.263 0.000 2.551 210 K HA 0.516 4.836 4.320 -0.000 0.000 0.269 210 K C -1.569 175.217 176.600 0.309 0.000 0.949 210 K CA -1.091 55.336 56.287 0.232 0.000 0.849 210 K CB 2.146 34.729 32.500 0.138 0.000 1.411 210 K HN -0.023 nan 8.250 nan 0.000 0.432 211 Y N 2.024 122.393 120.300 0.115 0.000 2.335 211 Y HA 0.422 4.972 4.550 -0.000 0.000 0.339 211 Y C -1.187 174.724 175.900 0.018 0.000 0.987 211 Y CA -0.554 57.623 58.100 0.127 0.000 1.140 211 Y CB 1.425 39.940 38.460 0.091 0.000 1.173 211 Y HN 0.395 nan 8.280 nan 0.000 0.486 212 V N 9.623 129.303 119.914 -0.389 0.000 2.328 212 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 212 V C -2.060 173.773 176.094 -0.436 0.000 1.021 212 V CA -2.062 59.963 62.300 -0.458 0.000 0.838 212 V CB 1.120 32.416 31.823 -0.879 0.000 0.999 212 V HN 0.708 nan 8.190 nan 0.000 0.447 213 P HA 0.215 nan 4.420 nan 0.000 0.267 213 P C -0.727 176.572 177.300 -0.003 0.000 1.200 213 P CA 0.194 63.257 63.100 -0.062 0.000 0.772 213 P CB 1.192 32.962 31.700 0.117 0.000 0.855 214 I N 1.531 122.108 120.570 0.012 0.000 2.465 214 I HA 0.570 4.740 4.170 -0.000 0.000 0.291 214 I C 0.036 176.190 176.117 0.062 0.000 1.014 214 I CA -0.871 60.460 61.300 0.052 0.000 1.093 214 I CB 2.072 40.084 38.000 0.020 0.000 1.267 214 I HN 0.341 nan 8.210 nan 0.000 0.431 215 A N 5.763 128.634 122.820 0.085 0.000 2.386 215 A HA 0.835 5.155 4.320 -0.000 0.000 0.311 215 A C -1.013 176.599 177.584 0.048 0.000 1.068 215 A CA -0.555 51.510 52.037 0.046 0.000 0.743 215 A CB 1.675 20.678 19.000 0.006 0.000 1.258 215 A HN 0.402 nan 8.150 nan 0.000 0.429 216 V N 1.969 121.895 119.914 0.019 0.000 2.427 216 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 216 V C 0.232 176.337 176.094 0.019 0.000 1.034 216 V CA -0.574 61.728 62.300 0.004 0.000 0.893 216 V CB 1.576 33.384 31.823 -0.026 0.000 0.982 216 V HN 0.881 nan 8.190 nan 0.000 0.452 217 K N 5.651 126.070 120.400 0.032 0.000 2.263 217 K HA 0.597 4.917 4.320 -0.000 0.000 0.272 217 K C -0.443 176.175 176.600 0.031 0.000 1.033 217 K CA -0.476 55.839 56.287 0.046 0.000 0.884 217 K CB 0.830 33.377 32.500 0.078 0.000 1.107 217 K HN 0.762 nan 8.250 nan 0.000 0.460 218 I N 0.627 121.212 120.570 0.025 0.000 2.793 218 I HA 0.645 4.815 4.170 -0.000 0.000 0.313 218 I C -0.099 176.034 176.117 0.025 0.000 0.998 218 I CA -1.100 60.208 61.300 0.014 0.000 1.140 218 I CB 1.823 39.830 38.000 0.011 0.000 1.327 218 I HN 0.546 nan 8.210 nan 0.000 0.491 219 A N 3.854 126.685 122.820 0.018 0.000 2.287 219 A HA 0.593 4.913 4.320 -0.000 0.000 0.273 219 A C -1.849 175.757 177.584 0.038 0.000 1.091 219 A CA -1.406 50.648 52.037 0.029 0.000 0.817 219 A CB -0.191 18.823 19.000 0.024 0.000 1.069 219 A HN 0.770 nan 8.150 nan 0.000 0.492 220 P HA 0.105 nan 4.420 nan 0.000 0.261 220 P C -0.432 176.892 177.300 0.040 0.000 1.268 220 P CA 0.424 63.547 63.100 0.038 0.000 0.833 220 P CB 0.395 32.115 31.700 0.034 0.000 1.231 221 D N 0.284 120.713 120.400 0.048 0.000 2.491 221 D HA 0.199 4.839 4.640 -0.000 0.000 0.228 221 D C 0.569 176.914 176.300 0.076 0.000 1.183 221 D CA 0.022 54.054 54.000 0.054 0.000 0.827 221 D CB 0.314 41.145 40.800 0.051 0.000 0.989 221 D HN 0.247 nan 8.370 nan 0.000 0.494 222 L N 0.767 122.038 121.223 0.081 0.000 2.379 222 L HA 0.252 4.591 4.340 -0.000 0.000 0.269 222 L C 1.164 178.070 176.870 0.061 0.000 1.084 222 L CA -0.619 54.283 54.840 0.104 0.000 0.802 222 L CB 1.284 43.413 42.059 0.117 0.000 1.175 222 L HN -0.062 nan 8.230 nan 0.000 0.448 223 S N 0.137 115.864 115.700 0.045 0.000 2.632 223 S HA 0.169 4.639 4.470 -0.000 0.000 0.267 223 S C 0.770 175.385 174.600 0.024 0.000 1.276 223 S CA -0.691 57.521 58.200 0.021 0.000 0.998 223 S CB 1.240 64.438 63.200 -0.003 0.000 0.953 223 S HN 0.684 nan 8.310 nan 0.000 0.547 224 E N 0.741 120.950 120.200 0.016 0.000 2.130 224 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 224 E C 1.840 178.451 176.600 0.018 0.000 0.998 224 E CA 1.643 58.053 56.400 0.017 0.000 0.806 224 E CB -0.118 29.588 29.700 0.011 0.000 0.738 224 E HN 0.751 nan 8.360 nan 0.000 0.459 225 E N 0.356 120.562 120.200 0.011 0.000 2.107 225 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 225 E C 1.968 178.581 176.600 0.021 0.000 0.982 225 E CA 0.651 57.057 56.400 0.010 0.000 0.809 225 E CB 0.078 29.776 29.700 -0.003 0.000 0.756 225 E HN 0.326 nan 8.360 nan 0.000 0.459 226 E N 0.907 121.123 120.200 0.027 0.000 2.072 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 226 E C 2.192 178.845 176.600 0.088 0.000 0.985 226 E CA 0.431 56.870 56.400 0.066 0.000 0.801 226 E CB -0.054 29.699 29.700 0.089 0.000 0.750 226 E HN 0.155 nan 8.360 nan 0.000 0.452 227 L N 1.373 122.637 121.223 0.068 0.000 2.083 227 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 227 L C 2.050 178.948 176.870 0.047 0.000 1.083 227 L CA 1.562 56.437 54.840 0.058 0.000 0.752 227 L CB -0.375 41.711 42.059 0.044 0.000 0.899 227 L HN 0.208 nan 8.230 nan 0.000 0.433 228 I N -0.666 119.927 120.570 0.040 0.000 2.353 228 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 228 I C 2.601 178.742 176.117 0.039 0.000 1.119 228 I CA 0.584 61.904 61.300 0.032 0.000 1.417 228 I CB -0.186 37.828 38.000 0.024 0.000 1.078 228 I HN 0.308 nan 8.210 nan 0.000 0.421 229 Q N 0.355 120.184 119.800 0.048 0.000 2.046 229 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 229 Q C 2.523 178.564 176.000 0.068 0.000 0.975 229 Q CA 1.271 57.108 55.803 0.057 0.000 0.836 229 Q CB -0.632 28.146 28.738 0.065 0.000 0.896 229 Q HN 0.348 nan 8.270 nan 0.000 0.428 230 V N 1.426 121.385 119.914 0.076 0.000 2.255 230 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 230 V C 2.401 178.527 176.094 0.054 0.000 1.051 230 V CA 1.996 64.336 62.300 0.066 0.000 1.018 230 V CB -1.147 30.712 31.823 0.061 0.000 0.641 230 V HN 0.364 nan 8.190 nan 0.000 0.445 231 A N -0.189 122.658 122.820 0.046 0.000 1.908 231 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 231 A C 1.961 179.569 177.584 0.040 0.000 1.181 231 A CA 2.190 54.249 52.037 0.038 0.000 0.627 231 A CB -0.683 18.335 19.000 0.030 0.000 0.818 231 A HN 0.570 nan 8.150 nan 0.000 0.445 232 D N -0.799 119.625 120.400 0.040 0.000 2.144 232 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 232 D C 2.198 178.525 176.300 0.046 0.000 0.978 232 D CA 1.451 55.471 54.000 0.034 0.000 0.833 232 D CB -0.367 40.450 40.800 0.028 0.000 0.961 232 D HN 0.380 nan 8.370 nan 0.000 0.470 233 S N -0.441 115.306 115.700 0.079 0.000 2.383 233 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 233 S C 2.022 176.747 174.600 0.208 0.000 1.026 233 S CA 0.459 58.752 58.200 0.155 0.000 0.981 233 S CB -0.162 63.134 63.200 0.160 0.000 0.818 233 S HN 0.162 nan 8.310 nan 0.000 0.472 234 L N 0.750 122.044 121.223 0.119 0.000 2.056 234 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 234 L C 2.402 179.327 176.870 0.091 0.000 1.078 234 L CA 0.873 55.774 54.840 0.102 0.000 0.749 234 L CB -0.555 41.538 42.059 0.056 0.000 0.901 234 L HN 0.215 nan 8.230 nan 0.000 0.433 235 V N -0.262 119.686 119.914 0.057 0.000 2.358 235 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 235 V C 2.626 178.725 176.094 0.008 0.000 1.047 235 V CA 1.598 63.917 62.300 0.031 0.000 1.035 235 V CB -0.607 31.226 31.823 0.016 0.000 0.658 235 V HN 0.401 nan 8.190 nan 0.000 0.452 236 R N -0.594 119.890 120.500 -0.028 0.000 2.081 236 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 236 R C 2.060 178.239 176.300 -0.202 0.000 1.131 236 R CA 1.416 57.431 56.100 -0.142 0.000 0.960 236 R CB -0.428 29.724 30.300 -0.246 0.000 0.856 236 R HN 0.616 nan 8.270 nan 0.000 0.436 237 H N 0.546 119.628 119.070 0.020 0.000 2.547 237 H HA 0.111 4.667 4.556 -0.000 0.000 0.266 237 H C 0.085 175.435 175.328 0.036 0.000 0.988 237 H CA 0.068 56.131 56.048 0.024 0.000 1.147 237 H CB 0.031 29.803 29.762 0.017 0.000 1.365 237 H HN 0.229 nan 8.280 nan 0.000 0.589 238 N N 0.829 119.593 118.700 0.107 0.000 2.740 238 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 238 N C -0.305 175.278 175.510 0.121 0.000 1.062 238 N CA 0.322 53.430 53.050 0.096 0.000 0.704 238 N CB -1.228 37.313 38.487 0.089 0.000 0.968 238 N HN 0.280 nan 8.380 nan 0.000 0.547 239 I N 1.255 121.892 120.570 0.111 0.000 2.588 239 I HA -0.015 4.155 4.170 -0.000 0.000 0.283 239 I C 1.818 177.988 176.117 0.087 0.000 1.119 239 I CA 0.160 61.516 61.300 0.092 0.000 1.419 239 I CB 0.507 38.545 38.000 0.064 0.000 1.394 239 I HN 0.093 nan 8.210 nan 0.000 0.562 240 D N 4.221 124.680 120.400 0.099 0.000 2.269 240 D HA 0.050 4.690 4.640 -0.000 0.000 0.208 240 D C 0.942 177.270 176.300 0.047 0.000 0.963 240 D CA 0.717 54.778 54.000 0.102 0.000 0.864 240 D CB 0.654 41.542 40.800 0.147 0.000 0.936 240 D HN 0.748 nan 8.370 nan 0.000 0.505 241 G N -0.567 108.247 108.800 0.023 0.000 2.523 241 G HA2 0.409 4.369 3.960 -0.000 0.000 0.291 241 G HA3 0.409 4.369 3.960 -0.000 0.000 0.291 241 G C -2.047 172.846 174.900 -0.011 0.000 1.450 241 G CA -0.454 44.638 45.100 -0.013 0.000 0.790 241 G HN 0.035 nan 8.290 nan 0.000 0.496 242 V N 0.201 120.101 119.914 -0.023 0.000 2.841 242 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 242 V C -1.043 175.041 176.094 -0.016 0.000 1.090 242 V CA -0.972 61.323 62.300 -0.009 0.000 0.930 242 V CB 1.684 33.508 31.823 0.001 0.000 1.014 242 V HN 0.671 nan 8.190 nan 0.000 0.425 243 I N 6.234 126.807 120.570 0.005 0.000 2.355 243 I HA 0.749 4.919 4.170 -0.000 0.000 0.288 243 I C 0.138 176.272 176.117 0.028 0.000 0.999 243 I CA -0.413 60.897 61.300 0.016 0.000 1.163 243 I CB 1.649 39.678 38.000 0.048 0.000 1.316 243 I HN 0.753 nan 8.210 nan 0.000 0.454 244 A N 4.794 127.628 122.820 0.024 0.000 2.343 244 A HA 0.851 5.171 4.320 -0.000 0.000 0.308 244 A C -0.173 177.433 177.584 0.038 0.000 1.092 244 A CA -0.425 51.630 52.037 0.030 0.000 0.751 244 A CB 1.346 20.359 19.000 0.022 0.000 1.203 244 A HN 0.699 nan 8.150 nan 0.000 0.452 245 T N -0.412 114.171 114.554 0.047 0.000 2.804 245 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 245 T C -0.124 174.610 174.700 0.058 0.000 1.099 245 T CA -0.864 61.264 62.100 0.047 0.000 1.011 245 T CB 1.313 70.205 68.868 0.041 0.000 1.291 245 T HN 0.493 nan 8.240 nan 0.000 0.523 246 N N 0.281 119.014 118.700 0.055 0.000 2.431 246 N HA 0.343 5.083 4.740 -0.000 0.000 0.289 246 N C 0.327 175.864 175.510 0.046 0.000 1.277 246 N CA 0.148 53.234 53.050 0.061 0.000 0.972 246 N CB 1.326 39.850 38.487 0.062 0.000 1.143 246 N HN 0.983 nan 8.380 nan 0.000 0.578 247 T N -2.251 112.324 114.554 0.036 0.000 2.748 247 T HA 0.154 4.504 4.350 -0.000 0.000 0.304 247 T C 0.501 175.213 174.700 0.020 0.000 1.041 247 T CA -0.300 61.812 62.100 0.020 0.000 1.033 247 T CB 0.625 69.495 68.868 0.003 0.000 0.995 247 T HN 0.394 nan 8.240 nan 0.000 0.536 248 T N 0.066 114.630 114.554 0.015 0.000 2.912 248 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 248 T C 0.897 175.601 174.700 0.008 0.000 1.030 248 T CA -0.959 61.150 62.100 0.015 0.000 1.020 248 T CB 0.743 69.622 68.868 0.017 0.000 1.056 248 T HN 0.598 nan 8.240 nan 0.000 0.480 249 L N 1.804 123.032 121.223 0.008 0.000 2.567 249 L HA 0.267 4.606 4.340 -0.000 0.000 0.225 249 L C 0.774 177.643 176.870 -0.001 0.000 1.119 249 L CA 0.048 54.889 54.840 0.002 0.000 0.871 249 L CB -0.036 42.026 42.059 0.005 0.000 1.036 249 L HN 0.666 nan 8.230 nan 0.000 0.459 250 D N 0.063 120.465 120.400 0.003 0.000 2.414 250 D HA 0.023 4.663 4.640 -0.000 0.000 0.242 250 D C 0.901 177.198 176.300 -0.005 0.000 1.129 250 D CA 0.238 54.238 54.000 0.001 0.000 0.885 250 D CB 0.713 41.516 40.800 0.005 0.000 1.198 250 D HN -0.137 nan 8.370 nan 0.000 0.437 251 R N 1.702 122.197 120.500 -0.009 0.000 2.549 251 R HA 0.052 4.391 4.340 -0.000 0.000 0.361 251 R C 1.581 177.874 176.300 -0.012 0.000 0.969 251 R CA 0.274 56.366 56.100 -0.013 0.000 1.158 251 R CB -0.296 29.991 30.300 -0.021 0.000 1.456 251 R HN 0.567 nan 8.270 nan 0.000 0.540 252 S N 0.315 116.010 115.700 -0.008 0.000 2.419 252 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 252 S C 1.694 176.289 174.600 -0.007 0.000 1.019 252 S CA 0.959 59.155 58.200 -0.007 0.000 0.982 252 S CB -0.174 63.024 63.200 -0.004 0.000 0.789 252 S HN 0.278 nan 8.310 nan 0.000 0.490 253 L N 1.302 122.522 121.223 -0.006 0.000 2.607 253 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 253 L C 1.235 178.099 176.870 -0.010 0.000 1.123 253 L CA 0.111 54.947 54.840 -0.007 0.000 0.890 253 L CB 0.612 42.668 42.059 -0.005 0.000 1.103 253 L HN 0.435 nan 8.230 nan 0.000 0.468 254 V N -4.709 115.198 119.914 -0.012 0.000 3.070 254 V HA 0.249 4.369 4.120 -0.000 0.000 0.345 254 V C 0.633 176.717 176.094 -0.017 0.000 1.403 254 V CA -0.608 61.683 62.300 -0.014 0.000 1.155 254 V CB -0.220 31.594 31.823 -0.014 0.000 1.140 254 V HN 0.095 nan 8.190 nan 0.000 0.505 255 Q N 2.011 121.801 119.800 -0.016 0.000 2.432 255 Q HA 0.458 4.798 4.340 -0.000 0.000 0.264 255 Q C 0.973 176.964 176.000 -0.016 0.000 1.035 255 Q CA 1.631 57.423 55.803 -0.017 0.000 0.908 255 Q CB 0.825 29.555 28.738 -0.015 0.000 1.280 255 Q HN 1.088 nan 8.270 nan 0.000 0.455 259 N N 0.832 119.483 118.700 -0.082 0.000 2.965 259 N HA -0.289 4.451 4.740 -0.000 0.000 0.232 259 N C 1.066 176.482 175.510 -0.157 0.000 0.913 259 N CA 1.205 54.157 53.050 -0.162 0.000 0.981 259 N CB -2.041 36.384 38.487 -0.103 0.000 1.077 259 N HN 0.773 nan 8.380 nan 0.000 0.589 260 C N -0.348 118.895 119.300 -0.094 0.000 2.419 260 C HA -0.013 4.447 4.460 -0.000 0.000 0.283 260 C C 1.675 176.609 174.990 -0.094 0.000 1.373 260 C CA 0.793 59.766 59.018 -0.076 0.000 1.781 260 C CB -0.445 27.266 27.740 -0.048 0.000 1.886 260 C HN 0.301 nan 8.230 nan 0.000 0.520 261 D N -0.010 120.319 120.400 -0.118 0.000 2.349 261 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 261 D C 0.694 176.900 176.300 -0.158 0.000 1.016 261 D CA 0.560 54.491 54.000 -0.114 0.000 0.870 261 D CB -0.271 40.471 40.800 -0.098 0.000 0.917 261 D HN 0.603 nan 8.370 nan 0.000 0.524 262 Q N 1.126 120.777 119.800 -0.247 0.000 2.330 262 Q HA 0.072 4.412 4.340 -0.000 0.000 0.279 262 Q C 0.230 176.118 176.000 -0.187 0.000 1.024 262 Q CA 0.542 56.137 55.803 -0.346 0.000 0.900 262 Q CB 0.611 28.919 28.738 -0.716 0.000 1.221 262 Q HN 0.005 nan 8.270 nan 0.000 0.396 263 T N 1.386 115.861 114.554 -0.132 0.000 2.907 263 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 263 T C 0.498 175.186 174.700 -0.020 0.000 1.017 263 T CA 0.448 62.513 62.100 -0.059 0.000 1.118 263 T CB 0.883 69.728 68.868 -0.038 0.000 0.948 263 T HN 0.796 nan 8.240 nan 0.000 0.531 264 G N 1.118 109.909 108.800 -0.015 0.000 2.302 264 G HA2 0.397 4.357 3.960 -0.000 0.000 0.276 264 G HA3 0.397 4.357 3.960 -0.000 0.000 0.276 264 G C -0.488 174.409 174.900 -0.005 0.000 1.316 264 G CA -0.513 44.587 45.100 0.000 0.000 0.988 264 G HN 0.913 nan 8.290 nan 0.000 0.479 265 G N -0.854 107.945 108.800 -0.002 0.000 2.379 265 G HA2 0.706 4.666 3.960 -0.000 0.000 0.327 265 G HA3 0.706 4.666 3.960 -0.000 0.000 0.327 265 G C -0.774 174.127 174.900 0.001 0.000 1.145 265 G CA -0.304 44.793 45.100 -0.004 0.000 0.905 265 G HN 1.247 nan 8.290 nan 0.000 0.466 266 L N 2.578 123.803 121.223 0.003 0.000 2.312 266 L HA 0.751 5.091 4.340 -0.000 0.000 0.281 266 L C 0.503 177.379 176.870 0.010 0.000 1.070 266 L CA -0.236 54.610 54.840 0.010 0.000 0.805 266 L CB 1.465 43.529 42.059 0.008 0.000 1.174 266 L HN 0.667 nan 8.230 nan 0.000 0.434 267 S N 2.646 118.356 115.700 0.016 0.000 2.732 267 S HA 1.033 5.503 4.470 -0.000 0.000 0.293 267 S C -0.062 174.575 174.600 0.062 0.000 1.159 267 S CA -0.179 58.035 58.200 0.024 0.000 0.847 267 S CB 1.204 64.389 63.200 -0.026 0.000 1.169 267 S HN 1.847 nan 8.310 nan 0.000 0.501 268 G N 1.382 110.234 108.800 0.088 0.000 2.548 268 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 268 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 268 G C 0.227 175.158 174.900 0.050 0.000 1.308 268 G CA 0.430 45.593 45.100 0.106 0.000 0.924 268 G HN 1.022 nan 8.290 nan 0.000 0.540 269 R N 1.151 121.652 120.500 0.002 0.000 2.103 269 R HA -0.026 4.314 4.340 -0.000 0.000 0.242 269 R C -0.027 176.272 176.300 -0.002 0.000 1.142 269 R CA 2.845 58.939 56.100 -0.010 0.000 0.960 269 R CB -1.509 28.758 30.300 -0.055 0.000 0.858 269 R HN 0.424 nan 8.270 nan 0.000 0.439 270 P HA -0.098 nan 4.420 nan 0.000 0.226 270 P C 0.690 177.996 177.300 0.011 0.000 1.146 270 P CA 0.844 63.944 63.100 -0.001 0.000 0.773 270 P CB 0.063 31.761 31.700 -0.003 0.000 0.772 271 L N -1.515 119.720 121.223 0.020 0.000 2.515 271 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 271 L C 2.208 179.096 176.870 0.030 0.000 1.079 271 L CA 1.036 55.892 54.840 0.026 0.000 0.857 271 L CB -0.837 41.243 42.059 0.034 0.000 1.050 271 L HN -0.172 nan 8.230 nan 0.000 0.476 272 Q N -0.297 119.522 119.800 0.032 0.000 2.047 272 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 272 Q C 2.095 178.112 176.000 0.027 0.000 1.005 272 Q CA 2.737 58.560 55.803 0.034 0.000 0.866 272 Q CB -0.395 28.362 28.738 0.031 0.000 0.938 272 Q HN 0.544 nan 8.270 nan 0.000 0.414 273 L N 0.884 122.119 121.223 0.021 0.000 2.056 273 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 273 L C 2.379 179.260 176.870 0.018 0.000 1.078 273 L CA 2.074 56.924 54.840 0.018 0.000 0.749 273 L CB -0.782 41.285 42.059 0.013 0.000 0.901 273 L HN 0.326 nan 8.230 nan 0.000 0.433 274 K N -0.152 120.259 120.400 0.019 0.000 2.026 274 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 274 K C 2.216 178.830 176.600 0.023 0.000 1.048 274 K CA 1.985 58.284 56.287 0.019 0.000 0.929 274 K CB -0.005 32.506 32.500 0.019 0.000 0.713 274 K HN 0.524 nan 8.250 nan 0.000 0.439 275 S N -0.398 115.318 115.700 0.027 0.000 2.383 275 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 275 S C 1.961 176.577 174.600 0.026 0.000 1.026 275 S CA 1.590 59.808 58.200 0.030 0.000 0.981 275 S CB -0.630 62.592 63.200 0.037 0.000 0.818 275 S HN 0.316 nan 8.310 nan 0.000 0.472 276 T N 2.212 116.781 114.554 0.025 0.000 2.746 276 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 276 T C 1.746 176.457 174.700 0.017 0.000 1.039 276 T CA 1.553 63.665 62.100 0.021 0.000 1.142 276 T CB -0.370 68.510 68.868 0.020 0.000 0.866 276 T HN 0.392 nan 8.240 nan 0.000 0.444 277 E N 0.723 120.933 120.200 0.017 0.000 2.150 277 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 277 E C 2.183 178.792 176.600 0.016 0.000 0.985 277 E CA 0.525 56.934 56.400 0.015 0.000 0.814 277 E CB -0.285 29.423 29.700 0.014 0.000 0.752 277 E HN 0.525 nan 8.360 nan 0.000 0.466 278 I N 0.541 121.122 120.570 0.019 0.000 2.286 278 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 278 I C 2.293 178.421 176.117 0.018 0.000 1.104 278 I CA 0.644 61.956 61.300 0.021 0.000 1.397 278 I CB -0.158 37.857 38.000 0.025 0.000 1.072 278 I HN 0.033 nan 8.210 nan 0.000 0.417 279 I N 0.547 121.127 120.570 0.017 0.000 2.208 279 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 279 I C 2.780 178.903 176.117 0.010 0.000 1.097 279 I CA 1.338 62.645 61.300 0.012 0.000 1.363 279 I CB -0.430 37.577 38.000 0.011 0.000 1.051 279 I HN 0.214 nan 8.210 nan 0.000 0.413 280 R N 1.193 121.699 120.500 0.010 0.000 2.083 280 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 280 R C 2.470 178.775 176.300 0.009 0.000 1.137 280 R CA 1.650 57.755 56.100 0.008 0.000 0.951 280 R CB -0.146 30.159 30.300 0.009 0.000 0.851 280 R HN 0.232 nan 8.270 nan 0.000 0.434 281 R N 0.152 120.659 120.500 0.011 0.000 2.092 281 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 281 R C 2.411 178.718 176.300 0.013 0.000 1.119 281 R CA 1.235 57.343 56.100 0.012 0.000 0.970 281 R CB -0.317 29.991 30.300 0.014 0.000 0.864 281 R HN 0.312 nan 8.270 nan 0.000 0.440 282 L N 0.082 121.313 121.223 0.014 0.000 2.017 282 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 282 L C 2.470 179.346 176.870 0.009 0.000 1.073 282 L CA 1.433 56.282 54.840 0.014 0.000 0.745 282 L CB -0.359 41.708 42.059 0.014 0.000 0.894 282 L HN 0.226 nan 8.230 nan 0.000 0.432 283 S N -0.259 115.445 115.700 0.006 0.000 2.359 283 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 283 S C 1.942 176.544 174.600 0.004 0.000 1.035 283 S CA 1.552 59.753 58.200 0.003 0.000 1.018 283 S CB -0.270 62.930 63.200 0.000 0.000 0.876 283 S HN 0.314 nan 8.310 nan 0.000 0.448 284 L N 1.769 122.995 121.223 0.005 0.000 2.012 284 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 284 L C 2.476 179.349 176.870 0.007 0.000 1.073 284 L CA 2.403 57.246 54.840 0.006 0.000 0.748 284 L CB -0.852 41.211 42.059 0.006 0.000 0.891 284 L HN 0.343 nan 8.230 nan 0.000 0.431 285 E N -0.731 119.475 120.200 0.009 0.000 2.107 285 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 285 E C 2.155 178.761 176.600 0.010 0.000 0.982 285 E CA 1.326 57.732 56.400 0.010 0.000 0.809 285 E CB -0.307 29.402 29.700 0.014 0.000 0.756 285 E HN 0.511 nan 8.360 nan 0.000 0.459 286 L N 0.057 121.285 121.223 0.009 0.000 2.093 286 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 286 L C 0.860 177.734 176.870 0.005 0.000 1.085 286 L CA 0.865 55.710 54.840 0.009 0.000 0.755 286 L CB -0.513 41.551 42.059 0.007 0.000 0.904 286 L HN 0.255 nan 8.230 nan 0.000 0.435 287 N N 0.223 118.925 118.700 0.004 0.000 2.727 287 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 287 N C 0.728 176.239 175.510 0.001 0.000 1.040 287 N CA 0.863 53.914 53.050 0.002 0.000 0.712 287 N CB -1.109 37.380 38.487 0.002 0.000 0.912 287 N HN 0.546 nan 8.380 nan 0.000 0.545 288 G N -0.611 108.189 108.800 -0.001 0.000 2.186 288 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.266 288 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.266 288 G C 1.078 175.977 174.900 -0.000 0.000 0.982 288 G CA 0.824 45.922 45.100 -0.002 0.000 0.670 288 G HN 0.657 nan 8.290 nan 0.000 0.533 289 R N -0.753 119.748 120.500 0.003 0.000 2.236 289 R HA 0.302 4.642 4.340 -0.000 0.000 0.208 289 R C 0.819 177.124 176.300 0.009 0.000 1.036 289 R CA 1.444 57.547 56.100 0.005 0.000 1.001 289 R CB -0.086 30.218 30.300 0.007 0.000 0.896 289 R HN 0.847 nan 8.270 nan 0.000 0.464 290 L N -3.334 117.893 121.223 0.007 0.000 2.592 290 L HA 0.514 4.854 4.340 -0.000 0.000 0.258 290 L C -3.016 173.850 176.870 -0.006 0.000 0.926 290 L CA -2.452 52.393 54.840 0.008 0.000 0.885 290 L CB 1.468 43.538 42.059 0.019 0.000 1.380 290 L HN -0.238 nan 8.230 nan 0.000 0.415 291 P HA 0.326 nan 4.420 nan 0.000 0.270 291 P C -0.864 176.406 177.300 -0.049 0.000 1.223 291 P CA 0.165 63.241 63.100 -0.041 0.000 0.785 291 P CB 1.104 32.767 31.700 -0.061 0.000 0.923 292 I N 1.645 122.179 120.570 -0.059 0.000 2.498 292 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 292 I C 0.223 176.293 176.117 -0.079 0.000 1.032 292 I CA -0.925 60.342 61.300 -0.054 0.000 1.073 292 I CB 1.856 39.838 38.000 -0.031 0.000 1.251 292 I HN 0.144 nan 8.210 nan 0.000 0.426 293 I N 5.204 125.728 120.570 -0.078 0.000 2.307 293 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 293 I C 0.660 176.759 176.117 -0.030 0.000 1.021 293 I CA -0.295 60.954 61.300 -0.086 0.000 1.224 293 I CB 1.406 39.343 38.000 -0.105 0.000 1.376 293 I HN 0.624 nan 8.210 nan 0.000 0.470 294 G N 5.571 114.359 108.800 -0.020 0.000 2.338 294 G HA2 0.514 4.474 3.960 -0.000 0.000 0.298 294 G HA3 0.514 4.474 3.960 -0.000 0.000 0.298 294 G C -1.052 173.868 174.900 0.034 0.000 1.140 294 G CA -0.303 44.802 45.100 0.009 0.000 0.860 294 G HN 0.406 nan 8.290 nan 0.000 0.470 295 V N 1.577 121.521 119.914 0.050 0.000 2.932 295 V HA 0.947 5.067 4.120 -0.000 0.000 0.307 295 V C -0.172 175.968 176.094 0.076 0.000 1.147 295 V CA 0.450 62.796 62.300 0.076 0.000 0.951 295 V CB 1.930 33.810 31.823 0.095 0.000 1.031 295 V HN 2.003 nan 8.190 nan 0.000 0.426 296 G N 3.367 112.220 108.800 0.090 0.000 2.588 296 G HA2 0.527 4.487 3.960 -0.000 0.000 0.239 296 G HA3 0.527 4.487 3.960 -0.000 0.000 0.239 296 G C 0.647 175.593 174.900 0.078 0.000 1.275 296 G CA 0.287 45.435 45.100 0.079 0.000 1.181 296 G HN 2.335 nan 8.290 nan 0.000 0.595 297 G N 0.506 109.362 108.800 0.094 0.000 2.155 297 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 297 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 297 G C 0.672 175.627 174.900 0.093 0.000 0.983 297 G CA 0.480 45.633 45.100 0.087 0.000 0.676 297 G HN 1.481 nan 8.290 nan 0.000 0.528 298 I N 1.700 122.335 120.570 0.109 0.000 2.581 298 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 298 I C 0.748 176.940 176.117 0.126 0.000 1.129 298 I CA 0.736 62.098 61.300 0.104 0.000 1.397 298 I CB 0.631 38.694 38.000 0.104 0.000 1.399 298 I HN 0.302 nan 8.210 nan 0.000 0.537 299 D N 3.287 123.749 120.400 0.103 0.000 2.582 299 D HA 0.120 4.760 4.640 -0.000 0.000 0.246 299 D C -0.093 176.262 176.300 0.092 0.000 1.334 299 D CA -0.200 53.868 54.000 0.115 0.000 0.805 299 D CB 0.347 41.208 40.800 0.102 0.000 1.087 299 D HN 0.451 nan 8.370 nan 0.000 0.499 300 S N -2.062 113.685 115.700 0.079 0.000 2.615 300 S HA 0.290 4.760 4.470 -0.000 0.000 0.268 300 S C 0.637 175.274 174.600 0.061 0.000 1.146 300 S CA -0.304 57.936 58.200 0.066 0.000 0.818 300 S CB 1.010 64.242 63.200 0.053 0.000 1.111 300 S HN -0.193 nan 8.310 nan 0.000 0.465 301 V N 1.412 121.363 119.914 0.061 0.000 2.287 301 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 301 V C 2.246 178.369 176.094 0.048 0.000 1.053 301 V CA 1.979 64.318 62.300 0.065 0.000 1.027 301 V CB -0.976 30.893 31.823 0.078 0.000 0.646 301 V HN 0.822 nan 8.190 nan 0.000 0.447 302 I N 0.568 121.160 120.570 0.036 0.000 2.315 302 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 302 I C 2.702 178.837 176.117 0.031 0.000 1.117 302 I CA 1.808 63.125 61.300 0.028 0.000 1.404 302 I CB -1.692 36.320 38.000 0.019 0.000 1.071 302 I HN 0.320 nan 8.210 nan 0.000 0.419 303 A N 1.112 123.954 122.820 0.037 0.000 1.902 303 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 303 A C 2.617 180.225 177.584 0.041 0.000 1.181 303 A CA 2.046 54.107 52.037 0.040 0.000 0.623 303 A CB -0.773 18.256 19.000 0.049 0.000 0.818 303 A HN 0.403 nan 8.150 nan 0.000 0.443 304 A N -0.121 122.726 122.820 0.045 0.000 1.858 304 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 304 A C 2.238 179.841 177.584 0.030 0.000 1.190 304 A CA 1.598 53.660 52.037 0.042 0.000 0.617 304 A CB -0.561 18.467 19.000 0.046 0.000 0.827 304 A HN 0.537 nan 8.150 nan 0.000 0.443 305 R N -0.347 120.171 120.500 0.030 0.000 2.105 305 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 305 R C 2.082 178.392 176.300 0.018 0.000 1.135 305 R CA 1.630 57.744 56.100 0.023 0.000 0.967 305 R CB -0.375 29.940 30.300 0.024 0.000 0.861 305 R HN 0.706 nan 8.270 nan 0.000 0.442 306 E N 0.331 120.543 120.200 0.020 0.000 2.110 306 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 306 E C 1.945 178.554 176.600 0.015 0.000 0.988 306 E CA 0.860 57.270 56.400 0.017 0.000 0.804 306 E CB 0.127 29.839 29.700 0.019 0.000 0.745 306 E HN 0.156 nan 8.360 nan 0.000 0.458 307 K N 0.579 120.990 120.400 0.018 0.000 2.057 307 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 307 K C 2.104 178.707 176.600 0.005 0.000 1.050 307 K CA 0.710 57.006 56.287 0.014 0.000 0.935 307 K CB -0.185 32.328 32.500 0.020 0.000 0.715 307 K HN 0.164 nan 8.250 nan 0.000 0.439 308 I N 1.247 121.819 120.570 0.004 0.000 2.226 308 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 308 I C 2.419 178.535 176.117 -0.003 0.000 1.100 308 I CA 1.159 62.457 61.300 -0.005 0.000 1.374 308 I CB -1.366 36.632 38.000 -0.003 0.000 1.057 308 I HN 0.021 nan 8.210 nan 0.000 0.413 309 A N 0.817 123.639 122.820 0.003 0.000 1.930 309 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 309 A C 2.451 180.036 177.584 0.002 0.000 1.175 309 A CA 1.587 53.626 52.037 0.003 0.000 0.627 309 A CB -0.665 18.338 19.000 0.006 0.000 0.815 309 A HN 0.404 nan 8.150 nan 0.000 0.443 310 A N -1.974 120.848 122.820 0.004 0.000 2.216 310 A HA 0.354 4.674 4.320 -0.000 0.000 0.214 310 A C 1.747 179.331 177.584 0.001 0.000 1.160 310 A CA 1.631 53.670 52.037 0.004 0.000 0.725 310 A CB -0.703 18.302 19.000 0.007 0.000 0.784 310 A HN 1.782 nan 8.150 nan 0.000 0.472 311 G N -3.039 105.759 108.800 -0.004 0.000 2.273 311 G HA2 0.242 4.202 3.960 -0.000 0.000 0.162 311 G HA3 0.242 4.202 3.960 -0.000 0.000 0.162 311 G C 0.310 175.200 174.900 -0.017 0.000 1.006 311 G CA -0.001 45.094 45.100 -0.009 0.000 0.704 311 G HN 1.378 nan 8.290 nan 0.000 0.487 312 A N 0.550 123.358 122.820 -0.019 0.000 2.388 312 A HA 0.761 5.081 4.320 -0.000 0.000 0.257 312 A C 1.372 178.925 177.584 -0.050 0.000 1.095 312 A CA 1.070 53.086 52.037 -0.034 0.000 0.791 312 A CB 0.779 19.762 19.000 -0.027 0.000 1.029 312 A HN 0.748 nan 8.150 nan 0.000 0.489 313 S N 0.679 116.331 115.700 -0.080 0.000 2.456 313 S HA 0.276 4.746 4.470 -0.000 0.000 0.224 313 S C 0.395 174.909 174.600 -0.143 0.000 1.035 313 S CA 0.444 58.582 58.200 -0.104 0.000 0.940 313 S CB -0.242 62.882 63.200 -0.126 0.000 0.799 313 S HN 0.568 nan 8.310 nan 0.000 0.508 314 L N 0.854 121.979 121.223 -0.163 0.000 2.409 314 L HA 0.711 5.051 4.340 -0.000 0.000 0.255 314 L C -1.014 175.800 176.870 -0.092 0.000 1.027 314 L CA -1.089 53.643 54.840 -0.181 0.000 0.834 314 L CB 2.184 44.025 42.059 -0.364 0.000 1.426 314 L HN -0.021 nan 8.230 nan 0.000 0.411 315 V N -1.392 118.498 119.914 -0.041 0.000 3.102 315 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 315 V C -1.146 174.983 176.094 0.058 0.000 1.135 315 V CA -0.569 61.739 62.300 0.013 0.000 1.022 315 V CB 2.018 33.859 31.823 0.031 0.000 1.056 315 V HN 0.872 nan 8.190 nan 0.000 0.436 316 Q N 1.755 121.608 119.800 0.087 0.000 2.495 316 Q HA 0.824 5.164 4.340 -0.000 0.000 0.287 316 Q C -1.166 174.928 176.000 0.156 0.000 1.078 316 Q CA -0.812 55.067 55.803 0.127 0.000 0.793 316 Q CB 3.213 32.022 28.738 0.118 0.000 1.459 316 Q HN 0.970 nan 8.270 nan 0.000 0.422 317 I N -2.567 118.119 120.570 0.194 0.000 2.865 317 I HA 0.532 4.702 4.170 -0.000 0.000 0.302 317 I C -1.351 174.951 176.117 0.308 0.000 1.140 317 I CA -0.627 60.823 61.300 0.251 0.000 1.021 317 I CB 2.022 40.183 38.000 0.269 0.000 1.233 317 I HN 0.761 nan 8.210 nan 0.000 0.427 318 Y N 2.365 122.801 120.300 0.227 0.000 3.261 318 Y HA 0.196 4.746 4.550 -0.000 0.000 0.157 318 Y C 2.014 178.095 175.900 0.302 0.000 0.889 318 Y CA 1.268 59.518 58.100 0.249 0.000 1.869 318 Y CB -0.255 38.305 38.460 0.167 0.000 1.379 318 Y HN 0.623 nan 8.280 nan 0.000 0.306 319 S N 0.810 116.847 115.700 0.561 0.000 2.365 319 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 319 S C 2.081 177.008 174.600 0.544 0.000 1.039 319 S CA 1.744 60.217 58.200 0.455 0.000 1.033 319 S CB -1.130 62.269 63.200 0.332 0.000 0.887 319 S HN 0.727 nan 8.310 nan 0.000 0.447 320 G N 0.737 109.809 108.800 0.454 0.000 2.442 320 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 320 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 320 G C 1.214 176.367 174.900 0.421 0.000 1.141 320 G CA 0.797 46.142 45.100 0.407 0.000 0.763 320 G HN 0.495 nan 8.290 nan 0.000 0.554 321 F N 1.414 121.519 119.950 0.258 0.000 2.171 321 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 321 F C 2.348 178.234 175.800 0.144 0.000 1.090 321 F CA 0.590 58.695 58.000 0.175 0.000 1.293 321 F CB -0.186 38.950 39.000 0.226 0.000 1.013 321 F HN 0.127 nan 8.300 nan 0.000 0.486 322 I N -1.288 119.354 120.570 0.121 0.000 2.353 322 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 322 I C 2.045 178.182 176.117 0.033 0.000 1.119 322 I CA 1.188 62.470 61.300 -0.031 0.000 1.417 322 I CB -0.502 37.504 38.000 0.010 0.000 1.078 322 I HN 0.014 nan 8.210 nan 0.000 0.421 323 F N 0.783 120.887 119.950 0.257 0.000 2.416 323 F HA -0.025 4.502 4.527 -0.000 0.000 0.296 323 F C 2.151 178.092 175.800 0.235 0.000 1.099 323 F CA 0.974 59.136 58.000 0.270 0.000 1.427 323 F CB 0.028 39.174 39.000 0.242 0.000 1.079 323 F HN -0.134 nan 8.300 nan 0.000 0.536 324 K N -0.533 120.040 120.400 0.289 0.000 2.412 324 K HA 0.326 4.646 4.320 -0.000 0.000 0.202 324 K C 0.973 177.384 176.600 -0.315 0.000 1.102 324 K CA 0.413 56.779 56.287 0.131 0.000 1.027 324 K CB 0.816 33.398 32.500 0.136 0.000 0.931 324 K HN 0.210 nan 8.250 nan 0.000 0.557 325 G N 2.160 110.541 108.800 -0.697 0.000 2.692 325 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 325 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 325 G C -2.089 172.615 174.900 -0.327 0.000 1.340 325 G CA -0.322 44.036 45.100 -1.236 0.000 0.896 325 G HN -0.068 nan 8.290 nan 0.000 0.570 326 P HA -0.096 nan 4.420 nan 0.000 0.218 326 P C -1.119 176.157 177.300 -0.040 0.000 1.154 326 P CA 2.843 65.969 63.100 0.043 0.000 0.872 326 P CB -0.571 31.133 31.700 0.006 0.000 0.790 327 P HA -0.176 nan 4.420 nan 0.000 0.216 327 P C 1.719 179.013 177.300 -0.010 0.000 1.150 327 P CA 1.143 64.227 63.100 -0.026 0.000 0.843 327 P CB -0.474 31.218 31.700 -0.012 0.000 0.787 328 L N -1.033 120.191 121.223 0.002 0.000 2.046 328 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 328 L C 2.161 179.021 176.870 -0.018 0.000 1.077 328 L CA 1.744 56.604 54.840 0.034 0.000 0.747 328 L CB -0.593 41.525 42.059 0.098 0.000 0.896 328 L HN -0.039 nan 8.230 nan 0.000 0.432 329 I N -0.197 120.313 120.570 -0.099 0.000 2.179 329 I HA -0.369 3.801 4.170 -0.000 0.000 0.242 329 I C 2.611 178.625 176.117 -0.173 0.000 1.088 329 I CA 1.432 62.578 61.300 -0.256 0.000 1.357 329 I CB -0.424 37.250 38.000 -0.545 0.000 1.051 329 I HN 0.250 nan 8.210 nan 0.000 0.409 330 K N 1.114 121.440 120.400 -0.124 0.000 2.063 330 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 330 K C 2.013 178.575 176.600 -0.063 0.000 1.048 330 K CA 1.716 57.950 56.287 -0.090 0.000 0.928 330 K CB 0.007 32.473 32.500 -0.056 0.000 0.713 330 K HN 0.337 nan 8.250 nan 0.000 0.442 331 E N 0.410 120.607 120.200 -0.005 0.000 2.031 331 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 331 E C 2.101 178.744 176.600 0.071 0.000 0.994 331 E CA 1.489 57.937 56.400 0.081 0.000 0.800 331 E CB -0.097 29.669 29.700 0.110 0.000 0.752 331 E HN 0.326 nan 8.360 nan 0.000 0.447 332 I N 0.780 121.368 120.570 0.030 0.000 2.179 332 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 332 I C 2.376 178.490 176.117 -0.005 0.000 1.088 332 I CA 0.859 62.177 61.300 0.030 0.000 1.357 332 I CB -0.272 37.740 38.000 0.020 0.000 1.051 332 I HN 0.010 nan 8.210 nan 0.000 0.409 333 V N 0.427 120.310 119.914 -0.051 0.000 2.343 333 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 333 V C 2.475 178.510 176.094 -0.099 0.000 1.051 333 V CA 2.404 64.666 62.300 -0.063 0.000 1.036 333 V CB -0.976 30.797 31.823 -0.082 0.000 0.654 333 V HN 0.457 nan 8.190 nan 0.000 0.451 334 T N -1.131 113.316 114.554 -0.178 0.000 2.867 334 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 334 T C 1.545 175.959 174.700 -0.476 0.000 1.057 334 T CA 1.419 63.306 62.100 -0.355 0.000 1.136 334 T CB -0.228 68.326 68.868 -0.523 0.000 0.874 334 T HN 0.580 nan 8.240 nan 0.000 0.466 335 H N -1.053 118.017 119.070 -0.000 0.000 2.986 335 H HA 0.431 4.987 4.556 -0.000 0.000 0.267 335 H C 1.025 176.356 175.328 0.005 0.000 1.072 335 H CA -0.534 55.516 56.048 0.004 0.000 1.202 335 H CB 0.342 30.108 29.762 0.006 0.000 1.535 335 H HN 0.332 nan 8.280 nan 0.000 0.522 336 I N 0.000 120.619 120.570 0.082 0.000 2.984 336 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 336 I CA 0.000 61.334 61.300 0.057 0.000 1.566 336 I CB 0.000 38.020 38.000 0.032 0.000 1.214 336 I HN 0.000 nan 8.210 nan 0.000 0.494