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 1a5c_1_A DATA FIRST_RESID 13 DATA SEQUENCE LPADVAEELA TTAQKLVQAG KGILAADEST QTIKKRFDNI KLENTIENRA DATA SEQUENCE SYRDLLFGTK GLGKFISGAI LFEETLFQKN EAGVPMVNLL HNENIIPGIK DATA SEQUENCE VDKGLVNIPC TDEEKSTQGL DGLAERCKEY YKAGARFAKW RTVLVIDTAK DATA SEQUENCE GKPTDLSIHE TAWGLARYAS ICQQNRLVPI VEPEILADGP HSIEVCAVVT DATA SEQUENCE QKVLSCVFKA LQENGVLLEG ALLKPNMVTA GYECTAKTTT QDVGFLTVRT DATA SEQUENCE LRRTVPPALP GVVFLSGGQS EEEASVNLNS INALGPHPWA LTFSYGRALQ DATA SEQUENCE ASVLNTWQGK KENVAKAREV LLQRAEANSL ATYGKYKGGA GG 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.848 176.870 -0.036 0.000 1.165 13 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 13 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 14 P HA 0.278 nan 4.420 nan 0.000 0.261 14 P C 0.645 177.927 177.300 -0.029 0.000 1.183 14 P CA 0.541 63.621 63.100 -0.033 0.000 0.761 14 P CB 0.978 32.655 31.700 -0.038 0.000 0.785 15 A N 4.025 126.831 122.820 -0.023 0.000 2.042 15 A HA -0.256 4.064 4.320 -0.000 0.000 0.222 15 A C 1.846 179.419 177.584 -0.018 0.000 1.167 15 A CA 2.074 54.100 52.037 -0.019 0.000 0.649 15 A CB -0.745 18.246 19.000 -0.015 0.000 0.809 15 A HN 0.727 nan 8.150 nan 0.000 0.457 16 D N -0.303 120.085 120.400 -0.020 0.000 2.091 16 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 16 D C 2.015 178.303 176.300 -0.020 0.000 0.980 16 D CA 1.538 55.528 54.000 -0.017 0.000 0.831 16 D CB -1.052 39.738 40.800 -0.018 0.000 0.987 16 D HN 0.331 nan 8.370 nan 0.000 0.460 17 V N 1.564 121.457 119.914 -0.034 0.000 2.343 17 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 17 V C 2.659 178.735 176.094 -0.031 0.000 1.051 17 V CA 2.353 64.627 62.300 -0.043 0.000 1.036 17 V CB -0.680 31.103 31.823 -0.067 0.000 0.654 17 V HN 0.324 nan 8.190 nan 0.000 0.451 18 A N -0.413 122.389 122.820 -0.030 0.000 1.873 18 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 18 A C 2.210 179.784 177.584 -0.016 0.000 1.193 18 A CA 2.349 54.371 52.037 -0.026 0.000 0.629 18 A CB -0.952 18.033 19.000 -0.025 0.000 0.826 18 A HN 0.726 nan 8.150 nan 0.000 0.447 19 E N -0.658 119.535 120.200 -0.012 0.000 2.118 19 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 19 E C 2.044 178.644 176.600 -0.000 0.000 0.992 19 E CA 1.475 57.871 56.400 -0.006 0.000 0.804 19 E CB -0.110 29.587 29.700 -0.005 0.000 0.741 19 E HN 0.780 nan 8.360 nan 0.000 0.458 20 E N 0.145 120.347 120.200 0.003 0.000 2.047 20 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 20 E C 2.192 178.804 176.600 0.020 0.000 0.987 20 E CA 1.005 57.416 56.400 0.019 0.000 0.799 20 E CB -0.065 29.653 29.700 0.031 0.000 0.752 20 E HN 0.274 nan 8.360 nan 0.000 0.449 21 L N 0.651 121.879 121.223 0.007 0.000 1.971 21 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 21 L C 2.790 179.659 176.870 -0.002 0.000 1.072 21 L CA 1.461 56.303 54.840 0.003 0.000 0.758 21 L CB -0.781 41.269 42.059 -0.017 0.000 0.889 21 L HN 0.243 nan 8.230 nan 0.000 0.433 22 A N -0.274 122.543 122.820 -0.006 0.000 1.892 22 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 22 A C 2.355 179.935 177.584 -0.008 0.000 1.188 22 A CA 2.653 54.686 52.037 -0.007 0.000 0.631 22 A CB -1.133 17.864 19.000 -0.005 0.000 0.822 22 A HN 0.478 nan 8.150 nan 0.000 0.447 23 T N 0.420 114.972 114.554 -0.003 0.000 2.595 23 T HA -0.202 4.148 4.350 -0.000 0.000 0.264 23 T C 2.189 176.882 174.700 -0.011 0.000 1.058 23 T CA 2.782 64.879 62.100 -0.005 0.000 1.166 23 T CB -1.119 67.750 68.868 0.002 0.000 0.863 23 T HN 0.816 nan 8.240 nan 0.000 0.415 24 T N 1.424 115.977 114.554 -0.001 0.000 2.759 24 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 24 T C 2.261 176.931 174.700 -0.050 0.000 1.042 24 T CA 1.233 63.328 62.100 -0.009 0.000 1.140 24 T CB -0.745 68.144 68.868 0.036 0.000 0.864 24 T HN 0.386 nan 8.240 nan 0.000 0.455 25 A N 1.679 124.473 122.820 -0.043 0.000 1.883 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 25 A C 2.453 179.989 177.584 -0.081 0.000 1.186 25 A CA 1.814 53.808 52.037 -0.071 0.000 0.624 25 A CB -0.906 18.068 19.000 -0.043 0.000 0.822 25 A HN 0.614 nan 8.150 nan 0.000 0.444 26 Q N -1.065 118.705 119.800 -0.051 0.000 2.172 26 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 26 Q C 2.139 178.104 176.000 -0.059 0.000 0.964 26 Q CA 1.570 57.346 55.803 -0.044 0.000 0.855 26 Q CB -0.080 28.645 28.738 -0.022 0.000 0.918 26 Q HN 0.703 nan 8.270 nan 0.000 0.444 27 K N 0.119 120.482 120.400 -0.062 0.000 2.155 27 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 27 K C 1.638 178.172 176.600 -0.110 0.000 1.052 27 K CA 0.486 56.733 56.287 -0.066 0.000 0.948 27 K CB 0.114 32.585 32.500 -0.049 0.000 0.728 27 K HN 0.076 nan 8.250 nan 0.000 0.448 28 L N 0.550 121.679 121.223 -0.157 0.000 2.265 28 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 28 L C 1.185 177.904 176.870 -0.252 0.000 1.117 28 L CA 1.307 55.993 54.840 -0.256 0.000 0.782 28 L CB 0.169 42.003 42.059 -0.375 0.000 0.914 28 L HN 0.175 nan 8.230 nan 0.000 0.441 29 V N -2.802 117.000 119.914 -0.185 0.000 2.838 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.363 29 V C 0.391 176.412 176.094 -0.122 0.000 1.324 29 V CA -0.727 61.465 62.300 -0.180 0.000 1.220 29 V CB -0.639 31.093 31.823 -0.152 0.000 1.328 29 V HN 0.474 nan 8.190 nan 0.000 0.595 30 Q N 1.354 121.091 119.800 -0.105 0.000 2.492 30 Q HA 0.611 4.951 4.340 -0.000 0.000 0.238 30 Q C 0.484 176.449 176.000 -0.058 0.000 1.045 30 Q CA 0.114 55.883 55.803 -0.057 0.000 0.934 30 Q CB 1.015 29.731 28.738 -0.036 0.000 1.276 30 Q HN 0.774 nan 8.270 nan 0.000 0.521 31 A N 1.221 124.036 122.820 -0.008 0.000 2.573 31 A HA 0.333 4.653 4.320 -0.000 0.000 0.250 31 A C 1.312 178.880 177.584 -0.027 0.000 1.049 31 A CA 0.635 52.677 52.037 0.008 0.000 0.767 31 A CB -1.380 17.707 19.000 0.145 0.000 0.965 31 A HN 1.595 nan 8.150 nan 0.000 0.514 32 G N 2.053 110.677 108.800 -0.292 0.000 2.162 32 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 32 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 32 G C 0.132 175.005 174.900 -0.046 0.000 0.976 32 G CA 0.919 45.845 45.100 -0.290 0.000 0.655 32 G HN 0.906 nan 8.290 nan 0.000 0.533 33 K N -0.286 120.052 120.400 -0.104 0.000 2.375 33 K HA 0.671 4.991 4.320 -0.000 0.000 0.249 33 K C 0.419 176.759 176.600 -0.433 0.000 0.942 33 K CA -0.306 55.909 56.287 -0.119 0.000 0.806 33 K CB 2.248 34.703 32.500 -0.075 0.000 1.227 33 K HN 0.308 nan 8.250 nan 0.000 0.430 34 G N 1.267 109.608 108.800 -0.764 0.000 3.140 34 G HA2 0.689 4.649 3.960 -0.000 0.000 0.271 34 G HA3 0.689 4.649 3.960 -0.000 0.000 0.271 34 G C -1.017 173.433 174.900 -0.750 0.000 1.370 34 G CA -0.806 43.365 45.100 -1.549 0.000 1.014 34 G HN 0.443 nan 8.290 nan 0.000 0.541 35 I N 0.333 120.563 120.570 -0.568 0.000 2.404 35 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 35 I C -0.835 175.334 176.117 0.087 0.000 0.992 35 I CA -0.705 60.497 61.300 -0.164 0.000 1.149 35 I CB 2.039 39.946 38.000 -0.154 0.000 1.315 35 I HN 0.256 nan 8.210 nan 0.000 0.446 36 L N 6.879 128.190 121.223 0.146 0.000 2.276 36 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 36 L C 0.035 177.018 176.870 0.189 0.000 1.061 36 L CA 0.066 55.033 54.840 0.212 0.000 0.807 36 L CB 1.069 43.241 42.059 0.189 0.000 1.177 36 L HN 0.679 nan 8.230 nan 0.000 0.429 37 A N 4.854 127.794 122.820 0.200 0.000 2.341 37 A HA 0.714 5.034 4.320 -0.000 0.000 0.326 37 A C 0.453 178.127 177.584 0.151 0.000 1.402 37 A CA 0.060 52.197 52.037 0.167 0.000 0.957 37 A CB 0.323 19.417 19.000 0.157 0.000 1.151 37 A HN 1.080 nan 8.150 nan 0.000 0.533 38 A N 2.756 125.675 122.820 0.164 0.000 2.630 38 A HA 0.320 4.640 4.320 -0.000 0.000 0.290 38 A C 0.624 178.297 177.584 0.150 0.000 1.267 38 A CA 0.285 52.428 52.037 0.177 0.000 0.950 38 A CB -0.119 19.069 19.000 0.313 0.000 1.144 38 A HN 0.749 nan 8.150 nan 0.000 0.527 39 D N -0.041 120.416 120.400 0.095 0.000 2.352 39 D HA 0.029 4.669 4.640 -0.000 0.000 0.236 39 D C -0.420 175.819 176.300 -0.103 0.000 1.148 39 D CA -0.081 53.960 54.000 0.068 0.000 0.844 39 D CB -0.167 40.665 40.800 0.053 0.000 0.933 39 D HN 0.390 nan 8.370 nan 0.000 0.507 40 E N 0.962 121.085 120.200 -0.130 0.000 2.415 40 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 40 E C 0.582 176.789 176.600 -0.654 0.000 0.995 40 E CA -0.125 56.103 56.400 -0.288 0.000 0.915 40 E CB 0.718 30.307 29.700 -0.184 0.000 0.951 40 E HN 0.284 nan 8.360 nan 0.000 0.449 41 S N 1.655 116.830 115.700 -0.876 0.000 2.608 41 S HA 0.038 4.508 4.470 -0.000 0.000 0.261 41 S C 1.065 175.314 174.600 -0.584 0.000 1.314 41 S CA -0.355 57.038 58.200 -1.346 0.000 0.992 41 S CB 1.000 63.731 63.200 -0.781 0.000 0.935 41 S HN 0.552 nan 8.310 nan 0.000 0.564 42 T N 1.194 115.590 114.554 -0.264 0.000 2.822 42 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 42 T C 1.589 176.215 174.700 -0.124 0.000 1.064 42 T CA 1.930 63.990 62.100 -0.068 0.000 1.131 42 T CB -0.481 68.439 68.868 0.086 0.000 0.858 42 T HN 0.661 nan 8.240 nan 0.000 0.483 43 Q N 1.320 121.034 119.800 -0.143 0.000 1.984 43 Q HA -0.010 4.330 4.340 -0.000 0.000 0.196 43 Q C 2.898 178.810 176.000 -0.147 0.000 0.975 43 Q CA 1.837 57.570 55.803 -0.117 0.000 0.827 43 Q CB -1.196 27.484 28.738 -0.097 0.000 0.894 43 Q HN 0.733 nan 8.270 nan 0.000 0.438 44 T N -0.183 114.261 114.554 -0.184 0.000 2.720 44 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 44 T C 1.825 176.407 174.700 -0.197 0.000 1.037 44 T CA 1.210 63.208 62.100 -0.170 0.000 1.144 44 T CB -0.453 68.306 68.868 -0.182 0.000 0.864 44 T HN 0.160 nan 8.240 nan 0.000 0.444 45 I N 1.965 122.365 120.570 -0.282 0.000 2.454 45 I HA -0.047 4.123 4.170 -0.000 0.000 0.254 45 I C 2.429 178.244 176.117 -0.504 0.000 1.156 45 I CA 1.156 62.198 61.300 -0.431 0.000 1.433 45 I CB -0.481 37.192 38.000 -0.545 0.000 1.082 45 I HN 0.277 nan 8.210 nan 0.000 0.432 46 K N 0.784 121.004 120.400 -0.300 0.000 2.032 46 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 46 K C 2.076 178.638 176.600 -0.064 0.000 1.048 46 K CA 1.673 57.871 56.287 -0.148 0.000 0.927 46 K CB -0.140 32.314 32.500 -0.076 0.000 0.712 46 K HN 0.314 nan 8.250 nan 0.000 0.441 47 K N 0.157 120.510 120.400 -0.079 0.000 2.032 47 K HA -0.142 4.177 4.320 -0.000 0.000 0.209 47 K C 2.291 178.888 176.600 -0.004 0.000 1.048 47 K CA 1.434 57.698 56.287 -0.038 0.000 0.927 47 K CB -0.161 32.308 32.500 -0.051 0.000 0.712 47 K HN 0.144 nan 8.250 nan 0.000 0.441 48 R N 0.491 120.977 120.500 -0.023 0.000 2.083 48 R HA -0.090 4.249 4.340 -0.000 0.000 0.237 48 R C 2.317 178.735 176.300 0.195 0.000 1.137 48 R CA 1.317 57.449 56.100 0.054 0.000 0.951 48 R CB -0.824 29.492 30.300 0.026 0.000 0.851 48 R HN 0.203 nan 8.270 nan 0.000 0.434 49 F N 2.077 121.991 119.950 -0.060 0.000 2.171 49 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 49 F C 1.957 177.715 175.800 -0.071 0.000 1.090 49 F CA 0.672 58.626 58.000 -0.077 0.000 1.293 49 F CB -0.871 38.092 39.000 -0.062 0.000 1.013 49 F HN 0.015 nan 8.300 nan 0.000 0.486 50 D N 0.024 120.511 120.400 0.145 0.000 2.149 50 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 50 D C 1.822 178.134 176.300 0.020 0.000 0.990 50 D CA 1.006 55.039 54.000 0.055 0.000 0.839 50 D CB -0.539 40.279 40.800 0.031 0.000 0.948 50 D HN 0.258 nan 8.370 nan 0.000 0.460 51 N N 0.841 119.558 118.700 0.029 0.000 2.289 51 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 51 N C 1.846 177.349 175.510 -0.012 0.000 1.016 51 N CA 0.597 53.652 53.050 0.009 0.000 0.872 51 N CB -0.039 38.460 38.487 0.020 0.000 0.973 51 N HN 0.480 nan 8.380 nan 0.000 0.433 52 I N -3.001 117.552 120.570 -0.028 0.000 3.941 52 I HA 0.283 4.453 4.170 -0.000 0.000 0.335 52 I C -0.217 175.827 176.117 -0.122 0.000 1.402 52 I CA -0.270 60.980 61.300 -0.083 0.000 1.112 52 I CB 0.250 38.176 38.000 -0.124 0.000 1.043 52 I HN -0.316 nan 8.210 nan 0.000 0.395 53 K N 2.000 122.353 120.400 -0.078 0.000 3.035 53 K HA -0.115 4.205 4.320 -0.000 0.000 0.262 53 K C -0.319 176.206 176.600 -0.124 0.000 1.024 53 K CA 0.499 56.739 56.287 -0.080 0.000 0.748 53 K CB -1.402 31.052 32.500 -0.077 0.000 1.247 53 K HN 0.563 nan 8.250 nan 0.000 0.482 54 L N 0.848 121.978 121.223 -0.155 0.000 2.334 54 L HA 0.186 4.526 4.340 -0.000 0.000 0.277 54 L C 0.967 177.784 176.870 -0.089 0.000 1.075 54 L CA -0.263 54.424 54.840 -0.254 0.000 0.804 54 L CB 1.072 42.786 42.059 -0.575 0.000 1.174 54 L HN 0.173 nan 8.230 nan 0.000 0.438 55 E N 2.602 122.750 120.200 -0.087 0.000 2.290 55 E HA -0.070 4.280 4.350 -0.000 0.000 0.277 55 E C 0.141 176.814 176.600 0.121 0.000 1.035 55 E CA -0.327 56.079 56.400 0.010 0.000 0.873 55 E CB 0.660 30.350 29.700 -0.015 0.000 1.029 55 E HN 0.378 nan 8.360 nan 0.000 0.419 56 N N 3.501 122.314 118.700 0.188 0.000 2.926 56 N HA -0.048 4.692 4.740 -0.000 0.000 0.284 56 N C -0.667 174.958 175.510 0.192 0.000 1.303 56 N CA 0.057 53.271 53.050 0.274 0.000 1.062 56 N CB -0.358 38.215 38.487 0.144 0.000 1.389 56 N HN 0.461 nan 8.380 nan 0.000 0.538 57 T N -2.453 112.205 114.554 0.174 0.000 2.828 57 T HA 0.153 4.503 4.350 -0.000 0.000 0.290 57 T C 1.752 176.551 174.700 0.165 0.000 1.019 57 T CA -0.560 61.617 62.100 0.128 0.000 1.031 57 T CB 0.661 69.580 68.868 0.085 0.000 1.001 57 T HN 0.016 nan 8.240 nan 0.000 0.531 58 I N 0.838 121.484 120.570 0.126 0.000 2.394 58 I HA 0.011 4.181 4.170 -0.000 0.000 0.251 58 I C 2.514 178.715 176.117 0.141 0.000 1.136 58 I CA 1.134 62.512 61.300 0.130 0.000 1.425 58 I CB -0.921 37.136 38.000 0.094 0.000 1.079 58 I HN 0.655 nan 8.210 nan 0.000 0.425 59 E N 0.729 121.000 120.200 0.118 0.000 2.072 59 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 59 E C 1.982 178.674 176.600 0.154 0.000 0.985 59 E CA 1.071 57.538 56.400 0.111 0.000 0.801 59 E CB -0.330 29.416 29.700 0.077 0.000 0.750 59 E HN 0.403 nan 8.360 nan 0.000 0.452 60 N N 0.256 119.058 118.700 0.171 0.000 2.084 60 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 60 N C 1.593 177.340 175.510 0.396 0.000 1.030 60 N CA 1.039 54.211 53.050 0.204 0.000 0.849 60 N CB -0.085 38.450 38.487 0.080 0.000 1.012 60 N HN 0.085 nan 8.380 nan 0.000 0.423 61 R N 0.414 121.197 120.500 0.472 0.000 2.073 61 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 61 R C 2.157 178.645 176.300 0.313 0.000 1.134 61 R CA 1.312 57.723 56.100 0.518 0.000 0.952 61 R CB -0.488 30.012 30.300 0.333 0.000 0.850 61 R HN 0.204 nan 8.270 nan 0.000 0.433 62 A N 0.800 123.742 122.820 0.204 0.000 1.908 62 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 62 A C 2.261 179.889 177.584 0.074 0.000 1.181 62 A CA 1.877 53.979 52.037 0.108 0.000 0.627 62 A CB -0.484 18.574 19.000 0.097 0.000 0.818 62 A HN 0.243 nan 8.150 nan 0.000 0.445 63 S N -1.816 113.974 115.700 0.151 0.000 2.368 63 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 63 S C 1.852 176.458 174.600 0.011 0.000 1.030 63 S CA 1.397 59.682 58.200 0.142 0.000 0.999 63 S CB -0.499 62.888 63.200 0.311 0.000 0.844 63 S HN 0.669 nan 8.310 nan 0.000 0.459 64 Y N 3.039 123.263 120.300 -0.126 0.000 2.089 64 Y HA -0.085 4.465 4.550 -0.000 0.000 0.282 64 Y C 2.335 177.977 175.900 -0.430 0.000 1.139 64 Y CA 1.373 59.211 58.100 -0.437 0.000 1.123 64 Y CB -0.454 37.977 38.460 -0.049 0.000 0.980 64 Y HN 0.047 nan 8.280 nan 0.000 0.493 65 R N 0.275 120.518 120.500 -0.428 0.000 2.127 65 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 65 R C 1.840 177.521 176.300 -1.032 0.000 1.134 65 R CA 1.658 57.191 56.100 -0.944 0.000 0.975 65 R CB -1.147 28.775 30.300 -0.629 0.000 0.865 65 R HN 0.518 nan 8.270 nan 0.000 0.447 66 D N 0.648 120.754 120.400 -0.489 0.000 2.149 66 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 66 D C 2.007 178.131 176.300 -0.293 0.000 0.972 66 D CA 0.470 54.296 54.000 -0.290 0.000 0.835 66 D CB 0.052 40.777 40.800 -0.125 0.000 0.966 66 D HN 0.170 nan 8.370 nan 0.000 0.476 67 L N -0.160 120.831 121.223 -0.387 0.000 2.046 67 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 67 L C 2.169 178.836 176.870 -0.338 0.000 1.077 67 L CA 1.027 55.645 54.840 -0.370 0.000 0.747 67 L CB -0.166 41.555 42.059 -0.564 0.000 0.896 67 L HN 0.164 nan 8.230 nan 0.000 0.432 68 L N -1.078 119.848 121.223 -0.495 0.000 1.973 68 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 68 L C 2.532 179.404 176.870 0.004 0.000 1.073 68 L CA 1.073 55.739 54.840 -0.291 0.000 0.746 68 L CB -0.857 40.968 42.059 -0.389 0.000 0.891 68 L HN 0.181 nan 8.230 nan 0.000 0.433 69 F N 0.476 120.334 119.950 -0.154 0.000 2.408 69 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 69 F C 2.323 178.070 175.800 -0.089 0.000 1.090 69 F CA 0.792 58.727 58.000 -0.108 0.000 1.427 69 F CB -1.822 37.112 39.000 -0.110 0.000 1.070 69 F HN 0.048 nan 8.300 nan 0.000 0.549 70 G N -1.018 107.815 108.800 0.056 0.000 2.838 70 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.210 70 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.210 70 G C 0.563 175.464 174.900 0.002 0.000 1.153 70 G CA 0.014 45.124 45.100 0.016 0.000 0.778 70 G HN 0.215 nan 8.290 nan 0.000 0.539 71 T N 3.315 117.867 114.554 -0.004 0.000 2.708 71 T HA 0.098 4.448 4.350 -0.000 0.000 0.271 71 T C 0.263 174.960 174.700 -0.005 0.000 0.985 71 T CA 0.191 62.287 62.100 -0.005 0.000 1.229 71 T CB 0.351 69.221 68.868 0.002 0.000 0.934 71 T HN -0.002 nan 8.240 nan 0.000 0.522 72 K N 2.747 123.142 120.400 -0.009 0.000 2.447 72 K HA 0.247 4.567 4.320 -0.000 0.000 0.281 72 K C 1.465 178.041 176.600 -0.040 0.000 1.031 72 K CA 0.621 56.897 56.287 -0.019 0.000 1.019 72 K CB 0.456 32.949 32.500 -0.011 0.000 0.918 72 K HN 0.944 nan 8.250 nan 0.000 0.476 73 G N 1.938 110.695 108.800 -0.072 0.000 2.213 73 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 73 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 73 G C 0.696 175.458 174.900 -0.228 0.000 0.992 73 G CA 0.103 45.116 45.100 -0.145 0.000 0.632 73 G HN 0.516 nan 8.290 nan 0.000 0.511 74 L N 2.071 123.222 121.223 -0.121 0.000 2.265 74 L HA 0.293 4.633 4.340 -0.000 0.000 0.215 74 L C 2.556 179.361 176.870 -0.108 0.000 1.117 74 L CA 2.843 57.633 54.840 -0.083 0.000 0.782 74 L CB -0.524 41.541 42.059 0.009 0.000 0.914 74 L HN 0.393 nan 8.230 nan 0.000 0.441 75 G N -1.184 107.545 108.800 -0.120 0.000 2.559 75 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 75 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 75 G C 1.626 176.452 174.900 -0.124 0.000 1.126 75 G CA 0.736 45.779 45.100 -0.094 0.000 0.778 75 G HN 0.329 nan 8.290 nan 0.000 0.543 76 K N 0.154 120.389 120.400 -0.274 0.000 2.211 76 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 76 K C 1.391 177.961 176.600 -0.050 0.000 1.052 76 K CA 0.496 56.623 56.287 -0.267 0.000 0.973 76 K CB -0.251 31.966 32.500 -0.471 0.000 0.766 76 K HN 0.233 nan 8.250 nan 0.000 0.466 77 F N 0.134 120.122 119.950 0.063 0.000 2.731 77 F HA 0.358 4.885 4.527 -0.000 0.000 0.298 77 F C 0.227 176.083 175.800 0.094 0.000 1.106 77 F CA -0.748 57.311 58.000 0.098 0.000 1.329 77 F CB 0.223 39.298 39.000 0.124 0.000 1.100 77 F HN -0.192 nan 8.300 nan 0.000 0.592 78 I N 0.258 120.924 120.570 0.161 0.000 2.436 78 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 78 I C 1.191 177.295 176.117 -0.022 0.000 1.010 78 I CA -0.332 61.008 61.300 0.067 0.000 1.098 78 I CB 1.644 39.695 38.000 0.084 0.000 1.266 78 I HN -0.056 nan 8.210 nan 0.000 0.434 79 S N 3.504 119.148 115.700 -0.093 0.000 2.441 79 S HA 0.327 4.797 4.470 -0.000 0.000 0.224 79 S C 0.798 175.342 174.600 -0.093 0.000 1.043 79 S CA 0.194 58.328 58.200 -0.109 0.000 0.948 79 S CB 0.617 63.711 63.200 -0.177 0.000 0.810 79 S HN 0.790 nan 8.310 nan 0.000 0.504 80 G N -0.134 108.610 108.800 -0.094 0.000 2.704 80 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 80 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 80 G C -1.765 173.193 174.900 0.097 0.000 1.421 80 G CA -0.383 44.732 45.100 0.025 0.000 0.870 80 G HN 0.617 nan 8.290 nan 0.000 0.492 81 A N 0.924 123.825 122.820 0.134 0.000 2.319 81 A HA 0.730 5.050 4.320 -0.000 0.000 0.310 81 A C -0.270 177.340 177.584 0.043 0.000 1.152 81 A CA -0.585 51.469 52.037 0.029 0.000 0.783 81 A CB 0.643 19.475 19.000 -0.280 0.000 1.184 81 A HN 0.669 nan 8.150 nan 0.000 0.474 82 I N 3.552 124.199 120.570 0.127 0.000 2.436 82 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 82 I C -0.317 175.780 176.117 -0.033 0.000 1.083 82 I CA 0.300 61.591 61.300 -0.015 0.000 1.372 82 I CB 0.389 38.456 38.000 0.112 0.000 1.408 82 I HN 0.492 nan 8.210 nan 0.000 0.516 83 L N 6.196 127.341 121.223 -0.131 0.000 2.344 83 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 83 L C -0.219 176.673 176.870 0.037 0.000 1.035 83 L CA -0.692 54.133 54.840 -0.024 0.000 0.807 83 L CB 1.277 43.264 42.059 -0.119 0.000 1.237 83 L HN 0.391 nan 8.230 nan 0.000 0.442 84 F N 1.207 121.130 119.950 -0.045 0.000 2.379 84 F HA 0.177 4.704 4.527 -0.000 0.000 0.332 84 F C 1.365 177.150 175.800 -0.025 0.000 1.096 84 F CA -0.707 57.267 58.000 -0.044 0.000 1.105 84 F CB 0.993 39.991 39.000 -0.003 0.000 1.189 84 F HN 0.699 nan 8.300 nan 0.000 0.515 85 E N 2.790 122.667 120.200 -0.539 0.000 2.119 85 E HA -0.385 3.965 4.350 -0.000 0.000 0.221 85 E C 1.860 178.358 176.600 -0.169 0.000 1.062 85 E CA 2.388 58.588 56.400 -0.334 0.000 0.894 85 E CB -0.346 29.168 29.700 -0.309 0.000 0.785 85 E HN 0.888 nan 8.360 nan 0.000 0.472 86 E N -0.707 119.229 120.200 -0.440 0.000 2.045 86 E HA -0.280 4.070 4.350 -0.000 0.000 0.212 86 E C 2.044 178.673 176.600 0.048 0.000 1.039 86 E CA 2.647 58.985 56.400 -0.105 0.000 0.860 86 E CB -0.393 29.260 29.700 -0.078 0.000 0.776 86 E HN 0.332 nan 8.360 nan 0.000 0.467 87 T N 1.349 115.938 114.554 0.058 0.000 2.778 87 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 87 T C 1.762 176.487 174.700 0.041 0.000 1.050 87 T CA 1.311 63.477 62.100 0.109 0.000 1.137 87 T CB -0.360 68.627 68.868 0.199 0.000 0.860 87 T HN 0.210 nan 8.240 nan 0.000 0.468 88 L N 0.115 121.288 121.223 -0.082 0.000 2.131 88 L HA 0.072 4.412 4.340 -0.000 0.000 0.210 88 L C 1.302 177.941 176.870 -0.384 0.000 1.092 88 L CA 1.710 56.368 54.840 -0.304 0.000 0.759 88 L CB -0.533 41.215 42.059 -0.520 0.000 0.903 88 L HN 0.214 nan 8.230 nan 0.000 0.435 89 F N -1.093 118.858 119.950 0.002 0.000 2.678 89 F HA 0.232 4.759 4.527 -0.000 0.000 0.305 89 F C 1.333 177.138 175.800 0.009 0.000 1.090 89 F CA -0.375 57.630 58.000 0.007 0.000 1.272 89 F CB -0.279 38.722 39.000 0.001 0.000 1.060 89 F HN 0.218 nan 8.300 nan 0.000 0.576 90 Q N 0.867 120.764 119.800 0.162 0.000 2.171 90 Q HA 0.560 4.900 4.340 -0.000 0.000 0.217 90 Q C -0.771 175.279 176.000 0.083 0.000 0.995 90 Q CA -0.840 55.032 55.803 0.115 0.000 0.979 90 Q CB 1.383 30.182 28.738 0.101 0.000 1.152 90 Q HN 0.126 nan 8.270 nan 0.000 0.525 91 K N 0.193 120.635 120.400 0.069 0.000 2.395 91 K HA 0.357 4.677 4.320 -0.000 0.000 0.245 91 K C -0.867 175.762 176.600 0.048 0.000 1.017 91 K CA -1.004 55.315 56.287 0.053 0.000 0.852 91 K CB 1.131 33.660 32.500 0.047 0.000 1.311 91 K HN 0.768 nan 8.250 nan 0.000 0.452 92 N N 0.242 118.965 118.700 0.038 0.000 2.476 92 N HA 0.052 4.792 4.740 -0.000 0.000 0.287 92 N C 0.442 175.974 175.510 0.037 0.000 1.262 92 N CA -0.331 52.738 53.050 0.033 0.000 0.980 92 N CB 0.158 38.656 38.487 0.019 0.000 1.163 92 N HN 0.449 nan 8.380 nan 0.000 0.592 93 E N -0.289 119.934 120.200 0.038 0.000 2.097 93 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 93 E C 1.021 177.640 176.600 0.032 0.000 1.000 93 E CA 2.188 58.611 56.400 0.038 0.000 0.804 93 E CB -0.629 29.096 29.700 0.041 0.000 0.740 93 E HN 0.705 nan 8.360 nan 0.000 0.454 94 A N -0.476 122.361 122.820 0.028 0.000 2.310 94 A HA 0.443 4.763 4.320 -0.000 0.000 0.230 94 A C 1.555 179.153 177.584 0.025 0.000 1.294 94 A CA 0.669 52.721 52.037 0.025 0.000 0.898 94 A CB -0.951 18.063 19.000 0.022 0.000 0.917 94 A HN 0.286 nan 8.150 nan 0.000 0.491 95 G N -1.475 107.342 108.800 0.028 0.000 2.189 95 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 95 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 95 G C 0.291 175.209 174.900 0.029 0.000 0.975 95 G CA 0.343 45.460 45.100 0.029 0.000 0.644 95 G HN 0.874 nan 8.290 nan 0.000 0.537 96 V N 2.296 122.226 119.914 0.027 0.000 2.439 96 V HA 0.329 4.449 4.120 -0.000 0.000 0.271 96 V C -1.422 174.688 176.094 0.027 0.000 1.040 96 V CA -1.201 61.114 62.300 0.025 0.000 1.002 96 V CB 1.111 32.947 31.823 0.021 0.000 1.000 96 V HN 0.105 nan 8.190 nan 0.000 0.477 97 P HA 0.118 nan 4.420 nan 0.000 0.268 97 P C 1.018 178.323 177.300 0.008 0.000 1.204 97 P CA -0.146 62.968 63.100 0.023 0.000 0.768 97 P CB 0.499 32.211 31.700 0.020 0.000 0.842 98 M N 3.146 122.766 119.600 0.032 0.000 2.082 98 M HA -0.144 4.336 4.480 -0.000 0.000 0.258 98 M C 1.897 178.171 176.300 -0.042 0.000 1.069 98 M CA 1.957 57.307 55.300 0.084 0.000 1.102 98 M CB -1.766 30.946 32.600 0.187 0.000 1.336 98 M HN 0.259 nan 8.290 nan 0.000 0.404 99 V N -1.052 118.762 119.914 -0.167 0.000 2.688 99 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 99 V C 1.847 177.495 176.094 -0.743 0.000 1.084 99 V CA 2.027 64.071 62.300 -0.428 0.000 1.103 99 V CB -1.234 30.376 31.823 -0.354 0.000 0.688 99 V HN 0.302 nan 8.190 nan 0.000 0.480 100 N N 0.799 119.291 118.700 -0.346 0.000 2.216 100 N HA 0.072 4.812 4.740 -0.000 0.000 0.183 100 N C 1.697 177.122 175.510 -0.141 0.000 1.017 100 N CA 1.565 54.496 53.050 -0.200 0.000 0.861 100 N CB -0.511 37.968 38.487 -0.014 0.000 0.986 100 N HN 0.497 nan 8.380 nan 0.000 0.428 101 L N 0.308 121.475 121.223 -0.093 0.000 2.083 101 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 101 L C 1.950 178.785 176.870 -0.058 0.000 1.083 101 L CA 0.832 55.661 54.840 -0.018 0.000 0.752 101 L CB -0.410 41.695 42.059 0.076 0.000 0.899 101 L HN 0.176 nan 8.230 nan 0.000 0.433 102 L N -1.415 119.693 121.223 -0.191 0.000 2.005 102 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 102 L C 2.782 179.597 176.870 -0.092 0.000 1.072 102 L CA 0.987 55.694 54.840 -0.223 0.000 0.744 102 L CB -1.023 40.804 42.059 -0.387 0.000 0.895 102 L HN 0.303 nan 8.230 nan 0.000 0.433 103 H N 0.120 119.149 119.070 -0.068 0.000 2.353 103 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 103 H C 2.165 177.469 175.328 -0.039 0.000 1.103 103 H CA 1.422 57.437 56.048 -0.054 0.000 1.293 103 H CB -0.708 29.025 29.762 -0.048 0.000 1.372 103 H HN 0.320 nan 8.280 nan 0.000 0.501 104 N N 0.930 119.677 118.700 0.080 0.000 2.061 104 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 104 N C 1.145 176.665 175.510 0.017 0.000 1.030 104 N CA 1.248 54.321 53.050 0.038 0.000 0.856 104 N CB -0.174 38.325 38.487 0.020 0.000 1.023 104 N HN 0.366 nan 8.380 nan 0.000 0.424 105 E N 0.584 120.786 120.200 0.003 0.000 2.394 105 E HA 0.212 4.562 4.350 -0.000 0.000 0.191 105 E C -0.423 176.167 176.600 -0.017 0.000 1.044 105 E CA -0.188 56.203 56.400 -0.016 0.000 0.939 105 E CB -0.482 29.204 29.700 -0.024 0.000 1.089 105 E HN 0.163 nan 8.360 nan 0.000 0.456 106 N N 0.445 119.148 118.700 0.005 0.000 2.693 106 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 106 N C -0.583 174.927 175.510 -0.000 0.000 1.119 106 N CA 0.761 53.815 53.050 0.007 0.000 0.717 106 N CB -1.183 37.297 38.487 -0.011 0.000 1.071 106 N HN 0.336 nan 8.380 nan 0.000 0.555 107 I N 1.291 121.856 120.570 -0.008 0.000 2.396 107 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 107 I C 1.164 177.280 176.117 -0.001 0.000 0.999 107 I CA -0.521 60.760 61.300 -0.031 0.000 1.310 107 I CB 0.931 38.879 38.000 -0.087 0.000 1.404 107 I HN -0.088 nan 8.210 nan 0.000 0.496 108 I N 7.500 128.085 120.570 0.026 0.000 2.416 108 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 108 I C -2.227 173.951 176.117 0.101 0.000 1.051 108 I CA -1.696 59.657 61.300 0.089 0.000 1.375 108 I CB 0.754 38.830 38.000 0.126 0.000 1.407 108 I HN 0.195 nan 8.210 nan 0.000 0.516 109 P HA 0.205 nan 4.420 nan 0.000 0.281 109 P C -0.226 176.895 177.300 -0.298 0.000 1.252 109 P CA -0.147 62.857 63.100 -0.161 0.000 0.778 109 P CB 1.089 32.687 31.700 -0.170 0.000 0.895 110 G N 2.023 110.463 108.800 -0.600 0.000 2.630 110 G HA2 0.704 4.664 3.960 -0.000 0.000 0.296 110 G HA3 0.704 4.664 3.960 -0.000 0.000 0.296 110 G C -1.743 172.718 174.900 -0.731 0.000 1.285 110 G CA -0.528 43.771 45.100 -1.335 0.000 0.958 110 G HN 0.481 nan 8.290 nan 0.000 0.479 111 I N -0.283 119.896 120.570 -0.652 0.000 2.571 111 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 111 I C -0.220 175.705 176.117 -0.319 0.000 1.115 111 I CA -1.072 59.952 61.300 -0.460 0.000 1.045 111 I CB 2.026 39.650 38.000 -0.627 0.000 1.238 111 I HN 0.439 nan 8.210 nan 0.000 0.424 112 K N 6.581 126.872 120.400 -0.181 0.000 2.379 112 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 112 K C 0.053 176.592 176.600 -0.103 0.000 1.044 112 K CA 0.088 56.331 56.287 -0.074 0.000 0.974 112 K CB 0.708 33.217 32.500 0.015 0.000 0.962 112 K HN 0.607 nan 8.250 nan 0.000 0.474 113 V N 0.991 120.886 119.914 -0.032 0.000 3.159 113 V HA 0.154 4.274 4.120 -0.000 0.000 0.333 113 V C -0.096 176.012 176.094 0.024 0.000 1.424 113 V CA -0.496 61.832 62.300 0.047 0.000 1.125 113 V CB -0.327 31.618 31.823 0.204 0.000 1.075 113 V HN 0.796 nan 8.190 nan 0.000 0.482 114 D N 0.199 120.466 120.400 -0.223 0.000 2.185 114 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 114 D C -0.158 175.907 176.300 -0.392 0.000 1.027 114 D CA -0.684 52.918 54.000 -0.662 0.000 0.861 114 D CB 2.403 42.405 40.800 -1.330 0.000 1.202 114 D HN 0.140 nan 8.370 nan 0.000 0.453 115 K N 1.240 121.421 120.400 -0.365 0.000 2.551 115 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 115 K C 0.648 177.141 176.600 -0.178 0.000 1.033 115 K CA 0.110 56.290 56.287 -0.179 0.000 1.187 115 K CB -0.110 32.336 32.500 -0.090 0.000 0.900 115 K HN 0.727 nan 8.250 nan 0.000 0.499 116 G N 0.774 109.419 108.800 -0.258 0.000 2.661 116 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.685 116 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.685 116 G C -0.921 173.871 174.900 -0.180 0.000 1.298 116 G CA -1.133 43.851 45.100 -0.194 0.000 0.855 116 G HN 0.108 nan 8.290 nan 0.000 0.560 117 L N 0.234 121.382 121.223 -0.125 0.000 2.292 117 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 117 L C 1.117 177.956 176.870 -0.051 0.000 1.065 117 L CA -0.960 53.829 54.840 -0.084 0.000 0.806 117 L CB 1.081 43.101 42.059 -0.065 0.000 1.175 117 L HN 1.060 nan 8.230 nan 0.000 0.431 118 V N -0.199 119.696 119.914 -0.031 0.000 3.164 118 V HA 0.637 4.757 4.120 -0.000 0.000 0.313 118 V C -0.543 175.550 176.094 -0.001 0.000 1.188 118 V CA -0.964 61.327 62.300 -0.014 0.000 1.058 118 V CB 2.153 33.972 31.823 -0.007 0.000 1.110 118 V HN 0.684 nan 8.190 nan 0.000 0.453 119 N N 0.390 119.092 118.700 0.003 0.000 2.495 119 N HA 0.606 5.346 4.740 -0.000 0.000 0.280 119 N C -0.757 174.762 175.510 0.016 0.000 1.168 119 N CA -0.368 52.687 53.050 0.009 0.000 0.978 119 N CB 1.534 40.025 38.487 0.006 0.000 1.191 119 N HN 0.735 nan 8.380 nan 0.000 0.497 120 I N 2.105 122.687 120.570 0.018 0.000 2.315 120 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 120 I C -2.073 174.054 176.117 0.016 0.000 1.006 120 I CA -1.872 59.442 61.300 0.023 0.000 1.265 120 I CB 1.381 39.397 38.000 0.026 0.000 1.387 120 I HN 0.173 nan 8.210 nan 0.000 0.475 121 P HA 0.093 nan 4.420 nan 0.000 0.271 121 P C -0.257 177.049 177.300 0.010 0.000 1.220 121 P CA -0.009 63.098 63.100 0.012 0.000 0.768 121 P CB 0.384 32.092 31.700 0.014 0.000 0.848 122 C N 1.279 120.583 119.300 0.007 0.000 4.603 122 C HA -0.070 4.390 4.460 -0.000 0.000 0.286 122 C C 0.540 175.531 174.990 0.002 0.000 1.236 122 C CA 0.971 59.991 59.018 0.004 0.000 2.097 122 C CB -2.919 24.824 27.740 0.004 0.000 1.271 122 C HN 0.853 nan 8.230 nan 0.000 0.745 123 T N -3.753 110.803 114.554 0.003 0.000 2.894 123 T HA 0.535 4.885 4.350 -0.000 0.000 0.309 123 T C -0.776 173.925 174.700 0.002 0.000 1.208 123 T CA -0.157 61.943 62.100 0.000 0.000 1.016 123 T CB 1.872 70.741 68.868 0.001 0.000 1.192 123 T HN 0.100 nan 8.240 nan 0.000 0.491 124 D N 1.594 121.994 120.400 0.001 0.000 2.662 124 D HA 0.116 4.756 4.640 -0.000 0.000 0.228 124 D C 0.123 176.426 176.300 0.004 0.000 1.093 124 D CA 0.405 54.407 54.000 0.003 0.000 1.075 124 D CB -1.028 39.774 40.800 0.003 0.000 1.122 124 D HN 0.723 nan 8.370 nan 0.000 0.475 125 E N 0.865 121.068 120.200 0.005 0.000 2.246 125 E HA -0.222 4.128 4.350 -0.000 0.000 0.211 125 E C -0.721 175.883 176.600 0.006 0.000 1.278 125 E CA 0.491 56.894 56.400 0.005 0.000 0.694 125 E CB -0.684 29.019 29.700 0.004 0.000 1.166 125 E HN 0.641 nan 8.360 nan 0.000 0.370 126 E N 0.883 121.087 120.200 0.007 0.000 2.191 126 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 126 E C -0.194 176.414 176.600 0.013 0.000 0.972 126 E CA -0.945 55.461 56.400 0.009 0.000 0.804 126 E CB 1.166 30.870 29.700 0.007 0.000 1.110 126 E HN -0.042 nan 8.360 nan 0.000 0.394 127 K N 0.949 121.357 120.400 0.013 0.000 2.230 127 K HA 0.258 4.578 4.320 -0.000 0.000 0.253 127 K C -0.245 176.373 176.600 0.030 0.000 1.008 127 K CA 0.036 56.331 56.287 0.013 0.000 0.910 127 K CB 0.855 33.357 32.500 0.004 0.000 0.994 127 K HN 0.271 nan 8.250 nan 0.000 0.495 128 S N -0.336 115.381 115.700 0.029 0.000 2.546 128 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 128 S C -1.381 173.236 174.600 0.029 0.000 1.121 128 S CA -0.782 57.453 58.200 0.058 0.000 0.887 128 S CB 1.185 64.424 63.200 0.064 0.000 1.094 128 S HN 0.459 nan 8.310 nan 0.000 0.474 129 T N 4.671 119.265 114.554 0.067 0.000 2.758 129 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 129 T C -0.584 174.064 174.700 -0.086 0.000 0.981 129 T CA -0.693 61.359 62.100 -0.081 0.000 0.965 129 T CB 1.175 69.930 68.868 -0.190 0.000 0.927 129 T HN 0.540 nan 8.240 nan 0.000 0.448 130 Q N 1.208 120.887 119.800 -0.202 0.000 2.312 130 Q HA 0.569 4.909 4.340 -0.000 0.000 0.236 130 Q C 1.080 176.878 176.000 -0.337 0.000 0.965 130 Q CA -0.073 55.649 55.803 -0.135 0.000 0.894 130 Q CB 1.502 30.186 28.738 -0.090 0.000 1.225 130 Q HN 1.040 nan 8.270 nan 0.000 0.478 131 G N -0.007 108.754 108.800 -0.065 0.000 3.382 131 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 131 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 131 G C 0.816 175.927 174.900 0.351 0.000 1.025 131 G CA -0.112 44.987 45.100 -0.001 0.000 0.869 131 G HN 0.473 nan 8.290 nan 0.000 0.458 132 L N 1.316 122.850 121.223 0.518 0.000 2.081 132 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 132 L C 0.447 177.441 176.870 0.206 0.000 1.080 132 L CA 1.169 56.221 54.840 0.354 0.000 0.754 132 L CB -0.476 41.738 42.059 0.258 0.000 0.893 132 L HN 0.142 nan 8.230 nan 0.000 0.433 133 D N 0.496 120.994 120.400 0.163 0.000 2.363 133 D HA 0.239 4.879 4.640 -0.000 0.000 0.263 133 D C 1.193 177.554 176.300 0.101 0.000 1.258 133 D CA 1.176 55.241 54.000 0.108 0.000 0.907 133 D CB 0.883 41.733 40.800 0.083 0.000 1.107 133 D HN 0.339 nan 8.370 nan 0.000 0.495 134 G N 2.209 111.059 108.800 0.084 0.000 2.234 134 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 134 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 134 G C 1.142 176.099 174.900 0.095 0.000 0.987 134 G CA 0.439 45.581 45.100 0.070 0.000 0.625 134 G HN 0.513 nan 8.290 nan 0.000 0.532 135 L N 1.305 122.617 121.223 0.148 0.000 2.034 135 L HA 0.058 4.398 4.340 -0.000 0.000 0.217 135 L C 3.068 180.028 176.870 0.150 0.000 1.077 135 L CA 3.382 58.345 54.840 0.205 0.000 0.769 135 L CB -0.941 41.285 42.059 0.280 0.000 0.890 135 L HN 0.919 nan 8.230 nan 0.000 0.435 136 A N -0.799 122.076 122.820 0.091 0.000 1.908 136 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 136 A C 2.057 179.660 177.584 0.031 0.000 1.181 136 A CA 1.856 53.923 52.037 0.049 0.000 0.627 136 A CB -0.605 18.407 19.000 0.020 0.000 0.818 136 A HN 0.635 nan 8.150 nan 0.000 0.445 137 E N 0.273 120.485 120.200 0.019 0.000 2.047 137 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 137 E C 2.116 178.683 176.600 -0.054 0.000 0.987 137 E CA 1.063 57.455 56.400 -0.014 0.000 0.799 137 E CB -0.569 29.120 29.700 -0.018 0.000 0.752 137 E HN 0.647 nan 8.360 nan 0.000 0.449 138 R N 0.491 120.959 120.500 -0.052 0.000 2.091 138 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 138 R C 2.627 178.769 176.300 -0.263 0.000 1.136 138 R CA 1.488 57.448 56.100 -0.234 0.000 0.959 138 R CB -0.803 29.505 30.300 0.014 0.000 0.856 138 R HN 0.196 nan 8.270 nan 0.000 0.437 139 C N 1.093 120.466 119.300 0.120 0.000 2.376 139 C HA -0.162 4.298 4.460 -0.000 0.000 0.275 139 C C 2.507 177.590 174.990 0.156 0.000 1.200 139 C CA 1.080 60.253 59.018 0.258 0.000 1.756 139 C CB -0.725 27.116 27.740 0.168 0.000 2.050 139 C HN 0.494 nan 8.230 nan 0.000 0.460 140 K N 0.461 120.891 120.400 0.051 0.000 2.063 140 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 140 K C 2.061 178.700 176.600 0.065 0.000 1.048 140 K CA 1.673 57.991 56.287 0.052 0.000 0.928 140 K CB -0.354 32.148 32.500 0.004 0.000 0.713 140 K HN 0.615 nan 8.250 nan 0.000 0.442 141 E N 0.284 120.448 120.200 -0.060 0.000 2.070 141 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 141 E C 1.823 178.446 176.600 0.039 0.000 1.004 141 E CA 1.550 57.899 56.400 -0.086 0.000 0.805 141 E CB -0.057 29.465 29.700 -0.297 0.000 0.744 141 E HN 0.340 nan 8.360 nan 0.000 0.451 142 Y N -1.004 119.405 120.300 0.181 0.000 2.200 142 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 142 Y C 2.189 178.115 175.900 0.045 0.000 1.137 142 Y CA 1.228 59.369 58.100 0.069 0.000 1.163 142 Y CB -1.105 37.372 38.460 0.029 0.000 0.988 142 Y HN 0.230 nan 8.280 nan 0.000 0.518 143 Y N 1.339 121.722 120.300 0.137 0.000 2.165 143 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 143 Y C 2.143 178.072 175.900 0.049 0.000 1.155 143 Y CA 1.811 59.953 58.100 0.070 0.000 1.164 143 Y CB -0.265 38.227 38.460 0.053 0.000 0.978 143 Y HN 0.011 nan 8.280 nan 0.000 0.513 144 K N -0.364 120.159 120.400 0.204 0.000 2.152 144 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 144 K C 2.156 178.788 176.600 0.053 0.000 1.048 144 K CA 1.063 57.422 56.287 0.120 0.000 0.933 144 K CB -0.332 32.248 32.500 0.135 0.000 0.721 144 K HN 0.379 nan 8.250 nan 0.000 0.447 145 A N 0.419 123.271 122.820 0.055 0.000 2.168 145 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 145 A C 1.427 178.950 177.584 -0.101 0.000 1.152 145 A CA 1.110 53.127 52.037 -0.033 0.000 0.716 145 A CB -0.290 18.540 19.000 -0.283 0.000 0.794 145 A HN 0.435 nan 8.150 nan 0.000 0.465 146 G N -2.559 106.160 108.800 -0.134 0.000 2.135 146 G HA2 0.222 4.182 3.960 -0.000 0.000 0.183 146 G HA3 0.222 4.182 3.960 -0.000 0.000 0.183 146 G C 0.172 174.968 174.900 -0.173 0.000 1.004 146 G CA 0.104 45.105 45.100 -0.164 0.000 0.677 146 G HN 1.457 nan 8.290 nan 0.000 0.512 147 A N -0.359 122.352 122.820 -0.182 0.000 2.304 147 A HA 0.868 5.188 4.320 -0.000 0.000 0.301 147 A C 1.183 178.708 177.584 -0.098 0.000 1.132 147 A CA -0.310 51.631 52.037 -0.159 0.000 0.819 147 A CB 0.710 19.614 19.000 -0.160 0.000 1.094 147 A HN 0.178 nan 8.150 nan 0.000 0.492 148 R N 0.143 120.625 120.500 -0.030 0.000 2.369 148 R HA 0.208 4.547 4.340 -0.000 0.000 0.210 148 R C -0.617 175.820 176.300 0.229 0.000 0.881 148 R CA 0.561 56.736 56.100 0.125 0.000 1.031 148 R CB -0.059 30.317 30.300 0.128 0.000 1.184 148 R HN 0.756 nan 8.270 nan 0.000 0.581 149 F N -1.035 118.928 119.950 0.023 0.000 2.603 149 F HA 0.882 5.409 4.527 -0.000 0.000 0.317 149 F C -0.885 174.936 175.800 0.034 0.000 1.066 149 F CA -1.833 56.182 58.000 0.025 0.000 0.941 149 F CB 1.241 40.241 39.000 0.001 0.000 1.291 149 F HN -0.111 nan 8.300 nan 0.000 0.472 150 A N 2.277 125.185 122.820 0.147 0.000 2.387 150 A HA 0.852 5.172 4.320 -0.000 0.000 0.303 150 A C -1.423 176.335 177.584 0.290 0.000 1.145 150 A CA -0.998 51.100 52.037 0.101 0.000 0.801 150 A CB 1.944 21.073 19.000 0.214 0.000 1.342 150 A HN 0.993 nan 8.150 nan 0.000 0.440 151 K N 0.198 120.737 120.400 0.232 0.000 2.502 151 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 151 K C -2.238 174.421 176.600 0.098 0.000 0.938 151 K CA -0.474 55.946 56.287 0.222 0.000 0.819 151 K CB 1.929 34.515 32.500 0.143 0.000 1.333 151 K HN 0.778 nan 8.250 nan 0.000 0.434 152 W N 5.886 126.991 121.300 -0.325 0.000 2.884 152 W HA 0.361 5.021 4.660 -0.000 0.000 0.336 152 W C -1.768 174.569 176.519 -0.305 0.000 1.038 152 W CA -0.543 56.471 57.345 -0.552 0.000 1.247 152 W CB 1.368 29.939 29.460 -1.482 0.000 1.351 152 W HN 0.725 nan 8.180 nan 0.000 0.446 153 R N 3.906 124.339 120.500 -0.112 0.000 2.346 153 R HA 0.576 4.916 4.340 -0.000 0.000 0.311 153 R C -0.244 176.040 176.300 -0.027 0.000 0.983 153 R CA 0.127 56.210 56.100 -0.028 0.000 0.880 153 R CB 1.461 31.728 30.300 -0.055 0.000 1.100 153 R HN 0.461 nan 8.270 nan 0.000 0.453 154 T N -0.372 114.220 114.554 0.063 0.000 2.924 154 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 154 T C -0.699 174.022 174.700 0.035 0.000 1.045 154 T CA -0.773 61.367 62.100 0.066 0.000 1.015 154 T CB 1.933 70.879 68.868 0.129 0.000 1.103 154 T HN 0.246 nan 8.240 nan 0.000 0.496 155 V N 2.386 122.316 119.914 0.027 0.000 2.482 155 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 155 V C -0.885 175.222 176.094 0.022 0.000 1.026 155 V CA -0.716 61.596 62.300 0.021 0.000 0.856 155 V CB 1.185 33.014 31.823 0.010 0.000 1.001 155 V HN 0.809 nan 8.190 nan 0.000 0.424 156 L N 5.261 126.495 121.223 0.018 0.000 2.322 156 L HA 0.796 5.136 4.340 -0.000 0.000 0.269 156 L C -0.380 176.491 176.870 0.002 0.000 1.012 156 L CA -0.624 54.221 54.840 0.008 0.000 0.815 156 L CB 2.116 44.176 42.059 0.003 0.000 1.295 156 L HN 0.348 nan 8.230 nan 0.000 0.438 157 V N 2.310 122.220 119.914 -0.006 0.000 2.760 157 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 157 V C -0.394 175.683 176.094 -0.030 0.000 1.077 157 V CA -0.513 61.785 62.300 -0.004 0.000 0.910 157 V CB 2.241 34.075 31.823 0.018 0.000 1.008 157 V HN 0.492 nan 8.190 nan 0.000 0.424 158 I N 3.921 124.456 120.570 -0.058 0.000 2.353 158 I HA 0.511 4.681 4.170 -0.000 0.000 0.293 158 I C -0.466 175.646 176.117 -0.008 0.000 0.992 158 I CA 0.070 61.309 61.300 -0.100 0.000 1.268 158 I CB 1.215 39.012 38.000 -0.339 0.000 1.387 158 I HN 0.549 nan 8.210 nan 0.000 0.478 159 D N 4.349 124.748 120.400 -0.002 0.000 2.634 159 D HA 0.025 4.665 4.640 -0.000 0.000 0.236 159 D C 0.946 177.256 176.300 0.016 0.000 1.323 159 D CA -0.146 53.871 54.000 0.029 0.000 0.884 159 D CB 1.045 41.862 40.800 0.027 0.000 1.496 159 D HN 0.678 nan 8.370 nan 0.000 0.525 160 T N -0.412 114.156 114.554 0.023 0.000 2.721 160 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 160 T C 1.923 176.632 174.700 0.014 0.000 1.038 160 T CA 1.431 63.540 62.100 0.016 0.000 1.145 160 T CB -0.082 68.802 68.868 0.028 0.000 0.858 160 T HN 0.295 nan 8.240 nan 0.000 0.459 161 A N 2.378 125.210 122.820 0.020 0.000 1.877 161 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 161 A C 2.224 179.814 177.584 0.010 0.000 1.186 161 A CA 1.448 53.494 52.037 0.016 0.000 0.620 161 A CB -0.443 18.568 19.000 0.019 0.000 0.822 161 A HN 0.587 nan 8.150 nan 0.000 0.443 162 K N -0.989 119.417 120.400 0.010 0.000 2.437 162 K HA 0.283 4.603 4.320 -0.000 0.000 0.198 162 K C 0.761 177.361 176.600 -0.001 0.000 1.024 162 K CA 0.377 56.668 56.287 0.005 0.000 1.148 162 K CB -0.052 32.452 32.500 0.008 0.000 0.860 162 K HN 0.631 nan 8.250 nan 0.000 0.515 163 G N 2.501 111.300 108.800 -0.002 0.000 2.249 163 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.273 163 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.273 163 G C -0.433 174.457 174.900 -0.017 0.000 1.036 163 G CA 0.347 45.441 45.100 -0.010 0.000 0.824 163 G HN 0.289 nan 8.290 nan 0.000 0.504 164 K N 0.840 121.232 120.400 -0.015 0.000 2.110 164 K HA 0.472 4.792 4.320 -0.000 0.000 0.263 164 K C -2.386 174.193 176.600 -0.034 0.000 0.975 164 K CA -1.970 54.304 56.287 -0.021 0.000 0.895 164 K CB 2.193 34.687 32.500 -0.010 0.000 1.060 164 K HN 0.062 nan 8.250 nan 0.000 0.448 165 P HA -0.012 nan 4.420 nan 0.000 0.282 165 P C -0.235 177.037 177.300 -0.046 0.000 1.262 165 P CA -0.295 62.784 63.100 -0.036 0.000 0.773 165 P CB 0.682 32.362 31.700 -0.033 0.000 0.879 166 T N 0.199 114.725 114.554 -0.048 0.000 2.795 166 T HA 0.003 4.353 4.350 -0.000 0.000 0.314 166 T C 0.832 175.458 174.700 -0.122 0.000 1.069 166 T CA 0.145 62.203 62.100 -0.070 0.000 1.071 166 T CB 0.051 68.886 68.868 -0.056 0.000 0.988 166 T HN 0.204 nan 8.240 nan 0.000 0.543 167 D N -0.142 120.146 120.400 -0.187 0.000 2.178 167 D HA -0.015 4.625 4.640 -0.000 0.000 0.202 167 D C 1.936 177.937 176.300 -0.498 0.000 0.974 167 D CA 0.584 54.341 54.000 -0.405 0.000 0.841 167 D CB -0.181 40.353 40.800 -0.442 0.000 0.953 167 D HN 0.470 nan 8.370 nan 0.000 0.478 168 L N 0.036 121.121 121.223 -0.230 0.000 2.056 168 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 168 L C 2.262 179.113 176.870 -0.031 0.000 1.078 168 L CA 1.001 55.787 54.840 -0.090 0.000 0.749 168 L CB -0.210 41.829 42.059 -0.032 0.000 0.901 168 L HN 0.066 nan 8.230 nan 0.000 0.433 169 S N 0.132 115.806 115.700 -0.042 0.000 2.348 169 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 169 S C 1.915 176.526 174.600 0.019 0.000 1.033 169 S CA 1.508 59.708 58.200 -0.001 0.000 1.010 169 S CB -0.308 62.885 63.200 -0.011 0.000 0.891 169 S HN 0.418 nan 8.310 nan 0.000 0.442 170 I N 0.753 121.309 120.570 -0.023 0.000 2.179 170 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 170 I C 2.386 178.588 176.117 0.142 0.000 1.088 170 I CA 1.802 63.118 61.300 0.027 0.000 1.357 170 I CB -0.793 37.200 38.000 -0.012 0.000 1.051 170 I HN 0.459 nan 8.210 nan 0.000 0.409 171 H N -0.001 119.095 119.070 0.043 0.000 2.321 171 H HA -0.206 4.350 4.556 -0.000 0.000 0.300 171 H C 2.278 177.664 175.328 0.097 0.000 1.087 171 H CA 1.247 57.327 56.048 0.053 0.000 1.319 171 H CB 0.080 29.847 29.762 0.008 0.000 1.379 171 H HN 0.255 nan 8.280 nan 0.000 0.501 172 E N 0.808 121.137 120.200 0.216 0.000 2.038 172 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 172 E C 2.191 178.911 176.600 0.200 0.000 1.000 172 E CA 2.134 58.648 56.400 0.190 0.000 0.803 172 E CB -0.436 29.344 29.700 0.134 0.000 0.750 172 E HN 0.245 nan 8.360 nan 0.000 0.448 173 T N 0.427 115.074 114.554 0.156 0.000 2.759 173 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 173 T C 1.772 176.543 174.700 0.119 0.000 1.042 173 T CA 1.591 63.772 62.100 0.135 0.000 1.140 173 T CB -0.586 68.339 68.868 0.096 0.000 0.864 173 T HN 0.386 nan 8.240 nan 0.000 0.455 174 A N 0.984 123.891 122.820 0.145 0.000 1.858 174 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 174 A C 2.209 179.885 177.584 0.154 0.000 1.190 174 A CA 1.270 53.384 52.037 0.130 0.000 0.617 174 A CB -1.118 17.988 19.000 0.176 0.000 0.827 174 A HN 0.720 nan 8.150 nan 0.000 0.443 175 W N 0.501 121.797 121.300 -0.007 0.000 2.381 175 W HA -0.119 4.541 4.660 -0.000 0.000 0.301 175 W C 2.202 178.694 176.519 -0.044 0.000 1.205 175 W CA 1.319 58.648 57.345 -0.027 0.000 1.285 175 W CB -0.340 29.116 29.460 -0.007 0.000 1.133 175 W HN 0.419 nan 8.180 nan 0.000 0.521 176 G N 1.174 110.045 108.800 0.118 0.000 2.511 176 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 176 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 176 G C 1.530 176.248 174.900 -0.302 0.000 1.218 176 G CA 1.364 46.459 45.100 -0.008 0.000 0.788 176 G HN 0.205 nan 8.290 nan 0.000 0.560 177 L N 0.920 122.000 121.223 -0.239 0.000 2.021 177 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 177 L C 3.475 180.176 176.870 -0.283 0.000 1.074 177 L CA 1.416 56.078 54.840 -0.296 0.000 0.760 177 L CB -0.541 41.439 42.059 -0.130 0.000 0.889 177 L HN 0.340 nan 8.230 nan 0.000 0.433 178 A N -0.325 122.306 122.820 -0.315 0.000 1.859 178 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 178 A C 2.387 179.673 177.584 -0.497 0.000 1.198 178 A CA 1.722 53.514 52.037 -0.409 0.000 0.629 178 A CB -0.555 18.154 19.000 -0.484 0.000 0.830 178 A HN 0.267 nan 8.150 nan 0.000 0.446 179 R N -1.389 118.754 120.500 -0.594 0.000 2.094 179 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 179 R C 2.144 178.205 176.300 -0.400 0.000 1.137 179 R CA 2.083 57.882 56.100 -0.503 0.000 0.943 179 R CB -1.444 28.601 30.300 -0.425 0.000 0.850 179 R HN 0.807 nan 8.270 nan 0.000 0.433 180 Y N 0.957 120.866 120.300 -0.653 0.000 2.081 180 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 180 Y C 2.236 177.888 175.900 -0.413 0.000 1.163 180 Y CA 1.820 59.495 58.100 -0.708 0.000 1.135 180 Y CB -0.796 36.774 38.460 -1.482 0.000 0.970 180 Y HN 0.091 nan 8.280 nan 0.000 0.498 181 A N 0.532 122.768 122.820 -0.974 0.000 1.908 181 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 181 A C 2.506 179.776 177.584 -0.523 0.000 1.181 181 A CA 2.743 54.239 52.037 -0.902 0.000 0.627 181 A CB -1.544 17.127 19.000 -0.549 0.000 0.818 181 A HN 0.742 nan 8.150 nan 0.000 0.445 182 S N -0.174 115.286 115.700 -0.400 0.000 2.399 182 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 182 S C 1.819 176.279 174.600 -0.234 0.000 1.022 182 S CA 1.425 59.457 58.200 -0.280 0.000 0.983 182 S CB -0.681 62.363 63.200 -0.260 0.000 0.803 182 S HN 0.495 nan 8.310 nan 0.000 0.480 183 I N 1.139 121.558 120.570 -0.251 0.000 2.235 183 I HA -0.123 4.047 4.170 -0.000 0.000 0.241 183 I C 2.619 178.649 176.117 -0.147 0.000 1.085 183 I CA 0.794 61.998 61.300 -0.160 0.000 1.378 183 I CB -0.685 37.254 38.000 -0.102 0.000 1.076 183 I HN 0.372 nan 8.210 nan 0.000 0.415 184 C N 0.605 119.775 119.300 -0.216 0.000 2.398 184 C HA -0.211 4.249 4.460 -0.000 0.000 0.276 184 C C 2.858 177.774 174.990 -0.122 0.000 1.222 184 C CA 0.972 59.901 59.018 -0.149 0.000 1.746 184 C CB -1.288 26.303 27.740 -0.248 0.000 2.039 184 C HN 0.525 nan 8.230 nan 0.000 0.470 185 Q N -0.082 119.618 119.800 -0.167 0.000 2.096 185 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 185 Q C 2.407 178.344 176.000 -0.105 0.000 0.982 185 Q CA 1.317 57.047 55.803 -0.123 0.000 0.850 185 Q CB -0.342 28.315 28.738 -0.135 0.000 0.901 185 Q HN 0.682 nan 8.270 nan 0.000 0.422 186 Q N 0.482 120.216 119.800 -0.110 0.000 2.197 186 Q HA -0.099 4.241 4.340 -0.000 0.000 0.207 186 Q C 0.648 176.587 176.000 -0.101 0.000 0.984 186 Q CA 0.922 56.668 55.803 -0.095 0.000 0.869 186 Q CB -0.081 28.605 28.738 -0.086 0.000 0.906 186 Q HN 0.441 nan 8.270 nan 0.000 0.426 187 N N 1.048 119.689 118.700 -0.097 0.000 2.558 187 N HA 0.058 4.798 4.740 -0.000 0.000 0.281 187 N C -0.455 174.951 175.510 -0.173 0.000 1.219 187 N CA -0.099 52.880 53.050 -0.118 0.000 0.942 187 N CB 0.612 39.069 38.487 -0.051 0.000 1.241 187 N HN 0.091 nan 8.380 nan 0.000 0.511 188 R N -0.322 120.067 120.500 -0.184 0.000 3.741 188 R HA -0.176 4.164 4.340 -0.000 0.000 0.292 188 R C -0.521 175.789 176.300 0.016 0.000 1.176 188 R CA 0.697 56.692 56.100 -0.175 0.000 0.794 188 R CB -2.406 27.573 30.300 -0.535 0.000 1.213 188 R HN 0.411 nan 8.270 nan 0.000 0.494 189 L N 0.472 121.714 121.223 0.031 0.000 2.333 189 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 189 L C 0.537 177.438 176.870 0.052 0.000 1.004 189 L CA -1.082 53.819 54.840 0.102 0.000 0.820 189 L CB 2.290 44.419 42.059 0.116 0.000 1.247 189 L HN -0.265 nan 8.230 nan 0.000 0.416 190 V N 5.149 125.125 119.914 0.104 0.000 2.508 190 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 190 V C -1.857 174.286 176.094 0.080 0.000 1.041 190 V CA -1.026 61.312 62.300 0.064 0.000 1.016 190 V CB 0.956 32.823 31.823 0.075 0.000 0.984 190 V HN 0.584 nan 8.190 nan 0.000 0.478 191 P HA 0.389 nan 4.420 nan 0.000 0.297 191 P C -0.663 176.687 177.300 0.083 0.000 1.319 191 P CA -0.372 62.704 63.100 -0.039 0.000 0.810 191 P CB 1.241 32.698 31.700 -0.404 0.000 0.947 192 I N 4.087 124.805 120.570 0.246 0.000 2.282 192 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 192 I C 0.403 176.644 176.117 0.207 0.000 1.090 192 I CA -0.845 60.560 61.300 0.174 0.000 1.231 192 I CB 1.094 39.216 38.000 0.203 0.000 1.434 192 I HN 0.020 nan 8.210 nan 0.000 0.487 193 V N 6.864 126.838 119.914 0.100 0.000 2.403 193 V HA -0.003 4.117 4.120 -0.000 0.000 0.265 193 V C 0.684 176.789 176.094 0.019 0.000 1.034 193 V CA 0.043 62.383 62.300 0.067 0.000 1.036 193 V CB 0.411 32.175 31.823 -0.098 0.000 1.032 193 V HN 0.690 nan 8.190 nan 0.000 0.478 194 E N 8.896 129.134 120.200 0.063 0.000 2.103 194 E HA 0.317 4.667 4.350 -0.000 0.000 0.254 194 E C -2.493 174.135 176.600 0.046 0.000 0.940 194 E CA -1.957 54.471 56.400 0.047 0.000 0.771 194 E CB 1.361 31.100 29.700 0.064 0.000 1.153 194 E HN 0.445 nan 8.360 nan 0.000 0.428 195 P HA 0.173 nan 4.420 nan 0.000 0.212 195 P C -0.853 176.462 177.300 0.025 0.000 1.860 195 P CA -0.341 62.773 63.100 0.024 0.000 1.135 195 P CB 0.236 31.936 31.700 -0.001 0.000 1.801 196 E N 3.533 123.752 120.200 0.033 0.000 2.290 196 E HA 0.229 4.579 4.350 -0.000 0.000 0.277 196 E C -0.730 175.884 176.600 0.023 0.000 1.035 196 E CA -0.458 55.961 56.400 0.032 0.000 0.873 196 E CB 0.399 30.121 29.700 0.037 0.000 1.029 196 E HN 0.341 nan 8.360 nan 0.000 0.419 197 I N 6.034 126.613 120.570 0.015 0.000 2.355 197 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 197 I C -0.223 175.894 176.117 -0.000 0.000 0.999 197 I CA -0.797 60.500 61.300 -0.005 0.000 1.163 197 I CB 1.064 39.045 38.000 -0.032 0.000 1.316 197 I HN 0.468 nan 8.210 nan 0.000 0.454 198 L N 5.611 126.844 121.223 0.017 0.000 2.410 198 L HA 0.213 4.553 4.340 -0.000 0.000 0.273 198 L C 1.549 178.453 176.870 0.055 0.000 1.152 198 L CA -0.145 54.726 54.840 0.052 0.000 0.855 198 L CB 0.958 43.072 42.059 0.092 0.000 1.129 198 L HN 0.763 nan 8.230 nan 0.000 0.463 199 A N 2.166 124.972 122.820 -0.024 0.000 2.259 199 A HA -0.076 4.244 4.320 -0.000 0.000 0.212 199 A C 0.665 178.190 177.584 -0.098 0.000 1.178 199 A CA 0.267 52.203 52.037 -0.168 0.000 0.734 199 A CB -0.659 17.890 19.000 -0.750 0.000 0.774 199 A HN 0.778 nan 8.150 nan 0.000 0.481 200 D N 0.352 120.877 120.400 0.209 0.000 2.488 200 D HA 0.392 5.032 4.640 -0.000 0.000 0.238 200 D C 0.772 177.224 176.300 0.254 0.000 1.138 200 D CA 1.890 56.119 54.000 0.382 0.000 0.873 200 D CB 0.716 41.688 40.800 0.287 0.000 1.183 200 D HN 0.593 nan 8.370 nan 0.000 0.458 201 G N 2.881 111.793 108.800 0.187 0.000 2.479 201 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 201 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 201 G C -2.647 172.240 174.900 -0.022 0.000 1.295 201 G CA -0.706 44.465 45.100 0.119 0.000 0.922 201 G HN 0.312 nan 8.290 nan 0.000 0.582 202 P HA 0.118 nan 4.420 nan 0.000 0.261 202 P C 0.577 177.835 177.300 -0.071 0.000 1.352 202 P CA 0.093 63.161 63.100 -0.052 0.000 0.891 202 P CB -0.360 31.341 31.700 0.002 0.000 1.383 203 H N 0.046 119.117 119.070 0.002 0.000 2.771 203 H HA 0.268 4.824 4.556 -0.000 0.000 0.364 203 H C -0.036 175.285 175.328 -0.013 0.000 1.133 203 H CA -0.215 55.829 56.048 -0.006 0.000 1.423 203 H CB 0.404 30.159 29.762 -0.012 0.000 1.425 203 H HN -0.032 nan 8.280 nan 0.000 0.606 204 S N 2.405 118.165 115.700 0.101 0.000 2.672 204 S HA 0.132 4.602 4.470 -0.000 0.000 0.276 204 S C 1.407 176.082 174.600 0.126 0.000 1.207 204 S CA -0.723 57.506 58.200 0.049 0.000 1.002 204 S CB 1.076 64.302 63.200 0.044 0.000 0.998 204 S HN 0.803 nan 8.310 nan 0.000 0.542 205 I N 0.714 121.322 120.570 0.064 0.000 2.700 205 I HA -0.158 4.012 4.170 -0.000 0.000 0.261 205 I C 1.784 177.937 176.117 0.060 0.000 1.219 205 I CA 1.348 62.688 61.300 0.067 0.000 1.463 205 I CB -0.189 37.831 38.000 0.034 0.000 1.092 205 I HN 0.706 nan 8.210 nan 0.000 0.452 206 E N 0.429 120.664 120.200 0.058 0.000 2.051 206 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 206 E C 2.329 178.950 176.600 0.035 0.000 0.979 206 E CA 1.118 57.543 56.400 0.043 0.000 0.803 206 E CB -0.840 28.886 29.700 0.043 0.000 0.761 206 E HN 0.405 nan 8.360 nan 0.000 0.451 207 V N 1.867 121.813 119.914 0.053 0.000 2.343 207 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 207 V C 2.734 178.815 176.094 -0.022 0.000 1.051 207 V CA 1.731 64.046 62.300 0.025 0.000 1.036 207 V CB -0.814 31.041 31.823 0.053 0.000 0.654 207 V HN 0.410 nan 8.190 nan 0.000 0.451 208 C N 0.512 119.817 119.300 0.008 0.000 2.413 208 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 208 C C 3.096 178.064 174.990 -0.037 0.000 1.248 208 C CA 0.974 59.959 59.018 -0.056 0.000 1.742 208 C CB -1.247 26.517 27.740 0.041 0.000 2.017 208 C HN 0.588 nan 8.230 nan 0.000 0.481 209 A N -0.178 122.633 122.820 -0.013 0.000 1.877 209 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 209 A C 2.358 179.927 177.584 -0.025 0.000 1.186 209 A CA 2.294 54.316 52.037 -0.025 0.000 0.620 209 A CB -0.910 18.071 19.000 -0.032 0.000 0.822 209 A HN 0.472 nan 8.150 nan 0.000 0.443 210 V N -0.297 119.606 119.914 -0.019 0.000 2.261 210 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 210 V C 2.605 178.686 176.094 -0.020 0.000 1.047 210 V CA 2.105 64.396 62.300 -0.015 0.000 1.015 210 V CB -0.815 31.003 31.823 -0.008 0.000 0.642 210 V HN 0.384 nan 8.190 nan 0.000 0.446 211 V N -0.240 119.650 119.914 -0.039 0.000 2.295 211 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 211 V C 2.552 178.627 176.094 -0.031 0.000 1.049 211 V CA 2.561 64.833 62.300 -0.047 0.000 1.024 211 V CB -1.177 30.590 31.823 -0.093 0.000 0.648 211 V HN 0.607 nan 8.190 nan 0.000 0.447 212 T N -0.696 113.838 114.554 -0.033 0.000 2.803 212 T HA -0.286 4.064 4.350 -0.000 0.000 0.269 212 T C 1.893 176.596 174.700 0.006 0.000 1.052 212 T CA 1.851 63.944 62.100 -0.012 0.000 1.136 212 T CB -0.213 68.650 68.868 -0.008 0.000 0.864 212 T HN 0.543 nan 8.240 nan 0.000 0.467 213 Q N 0.778 120.578 119.800 0.000 0.000 2.083 213 Q HA -0.104 4.235 4.340 -0.000 0.000 0.198 213 Q C 2.395 178.411 176.000 0.027 0.000 0.969 213 Q CA 1.311 57.119 55.803 0.009 0.000 0.838 213 Q CB -0.062 28.675 28.738 -0.002 0.000 0.900 213 Q HN 0.461 nan 8.270 nan 0.000 0.436 214 K N -0.247 120.165 120.400 0.020 0.000 2.009 214 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 214 K C 1.932 178.561 176.600 0.048 0.000 1.049 214 K CA 1.664 57.970 56.287 0.031 0.000 0.929 214 K CB -0.099 32.410 32.500 0.015 0.000 0.714 214 K HN 0.107 nan 8.250 nan 0.000 0.440 215 V N 2.052 121.988 119.914 0.038 0.000 2.255 215 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 215 V C 2.449 178.586 176.094 0.071 0.000 1.051 215 V CA 1.846 64.174 62.300 0.046 0.000 1.018 215 V CB -0.474 31.364 31.823 0.025 0.000 0.641 215 V HN 0.354 nan 8.190 nan 0.000 0.445 216 L N 0.102 121.377 121.223 0.087 0.000 2.079 216 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 216 L C 2.747 179.770 176.870 0.255 0.000 1.081 216 L CA 1.832 56.775 54.840 0.172 0.000 0.752 216 L CB -0.721 41.444 42.059 0.177 0.000 0.896 216 L HN 0.451 nan 8.230 nan 0.000 0.433 217 S N -0.811 114.983 115.700 0.157 0.000 2.353 217 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 217 S C 2.211 176.903 174.600 0.153 0.000 1.035 217 S CA 1.731 60.017 58.200 0.142 0.000 1.025 217 S CB -0.394 62.858 63.200 0.086 0.000 0.902 217 S HN 0.523 nan 8.310 nan 0.000 0.440 218 C N 0.750 120.125 119.300 0.124 0.000 2.432 218 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 218 C C 2.624 177.676 174.990 0.103 0.000 1.249 218 C CA 0.964 60.054 59.018 0.121 0.000 1.725 218 C CB -1.387 26.436 27.740 0.139 0.000 2.028 218 C HN 0.534 nan 8.230 nan 0.000 0.477 219 V N 0.289 120.242 119.914 0.066 0.000 2.219 219 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 219 V C 2.063 178.082 176.094 -0.124 0.000 1.053 219 V CA 2.589 64.854 62.300 -0.058 0.000 1.009 219 V CB -0.959 30.766 31.823 -0.164 0.000 0.636 219 V HN 0.468 nan 8.190 nan 0.000 0.445 220 F N 0.367 120.318 119.950 0.002 0.000 2.202 220 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 220 F C 2.365 178.169 175.800 0.007 0.000 1.082 220 F CA 1.973 59.968 58.000 -0.007 0.000 1.313 220 F CB -0.490 38.504 39.000 -0.010 0.000 1.024 220 F HN 0.086 nan 8.300 nan 0.000 0.495 221 K N 1.038 121.540 120.400 0.170 0.000 2.057 221 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 221 K C 2.089 178.748 176.600 0.098 0.000 1.049 221 K CA 1.550 57.910 56.287 0.122 0.000 0.931 221 K CB -0.831 31.733 32.500 0.105 0.000 0.714 221 K HN 0.117 nan 8.250 nan 0.000 0.440 222 A N 0.421 123.296 122.820 0.091 0.000 1.902 222 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 222 A C 2.033 179.595 177.584 -0.037 0.000 1.181 222 A CA 1.570 53.670 52.037 0.105 0.000 0.623 222 A CB -0.683 18.391 19.000 0.124 0.000 0.818 222 A HN 0.277 nan 8.150 nan 0.000 0.443 223 L N -0.296 120.875 121.223 -0.086 0.000 2.043 223 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 223 L C 2.689 179.519 176.870 -0.067 0.000 1.075 223 L CA 1.948 56.709 54.840 -0.132 0.000 0.752 223 L CB -0.897 41.070 42.059 -0.153 0.000 0.891 223 L HN 0.439 nan 8.230 nan 0.000 0.432 224 Q N -0.001 119.803 119.800 0.007 0.000 2.020 224 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 224 Q C 2.162 178.169 176.000 0.012 0.000 0.982 224 Q CA 1.751 57.570 55.803 0.026 0.000 0.838 224 Q CB -0.087 28.687 28.738 0.060 0.000 0.899 224 Q HN 0.581 nan 8.270 nan 0.000 0.423 225 E N 0.016 120.240 120.200 0.041 0.000 2.130 225 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 225 E C 1.691 178.294 176.600 0.006 0.000 0.998 225 E CA 1.003 57.450 56.400 0.078 0.000 0.806 225 E CB -0.081 29.758 29.700 0.232 0.000 0.738 225 E HN 0.426 nan 8.360 nan 0.000 0.459 226 N N -0.625 118.002 118.700 -0.121 0.000 2.424 226 N HA -0.024 4.716 4.740 -0.000 0.000 0.178 226 N C 0.830 176.253 175.510 -0.144 0.000 1.060 226 N CA 0.854 53.776 53.050 -0.212 0.000 0.901 226 N CB 1.065 39.303 38.487 -0.414 0.000 0.979 226 N HN 0.219 nan 8.380 nan 0.000 0.451 227 G N 1.193 109.932 108.800 -0.102 0.000 2.203 227 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 227 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 227 G C -0.227 174.614 174.900 -0.098 0.000 1.058 227 G CA -0.312 44.740 45.100 -0.079 0.000 0.781 227 G HN 0.110 nan 8.290 nan 0.000 0.496 228 V N 1.064 120.909 119.914 -0.115 0.000 2.455 228 V HA 0.381 4.501 4.120 -0.000 0.000 0.273 228 V C 1.118 177.166 176.094 -0.076 0.000 1.045 228 V CA -0.376 61.846 62.300 -0.129 0.000 0.976 228 V CB 1.456 33.177 31.823 -0.169 0.000 0.993 228 V HN 0.570 nan 8.190 nan 0.000 0.475 229 L N 6.388 127.568 121.223 -0.072 0.000 2.600 229 L HA 0.148 4.488 4.340 -0.000 0.000 0.278 229 L C 1.122 177.978 176.870 -0.024 0.000 1.139 229 L CA 0.764 55.580 54.840 -0.040 0.000 0.933 229 L CB -0.186 41.847 42.059 -0.043 0.000 1.266 229 L HN 0.608 nan 8.230 nan 0.000 0.471 230 L N 2.632 123.862 121.223 0.011 0.000 2.079 230 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 230 L C 1.814 178.706 176.870 0.036 0.000 1.081 230 L CA 1.355 56.225 54.840 0.049 0.000 0.752 230 L CB -0.224 41.899 42.059 0.106 0.000 0.896 230 L HN 0.686 nan 8.230 nan 0.000 0.433 231 E N -0.233 119.981 120.200 0.024 0.000 2.333 231 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 231 E C 1.344 177.945 176.600 0.001 0.000 1.007 231 E CA 0.985 57.395 56.400 0.017 0.000 0.845 231 E CB -0.126 29.581 29.700 0.011 0.000 0.766 231 E HN 0.429 nan 8.360 nan 0.000 0.507 232 G N -0.603 108.190 108.800 -0.012 0.000 4.547 232 G HA2 0.595 4.555 3.960 -0.000 0.000 0.301 232 G HA3 0.595 4.555 3.960 -0.000 0.000 0.301 232 G C -0.477 174.402 174.900 -0.035 0.000 1.240 232 G CA 0.229 45.316 45.100 -0.022 0.000 0.970 232 G HN 0.232 nan 8.290 nan 0.000 0.574 233 A N 0.050 122.852 122.820 -0.029 0.000 2.593 233 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 233 A C -1.536 176.027 177.584 -0.035 0.000 1.126 233 A CA -0.584 51.428 52.037 -0.043 0.000 0.695 233 A CB 1.482 20.446 19.000 -0.060 0.000 1.290 233 A HN 0.306 nan 8.150 nan 0.000 0.414 234 L N 0.122 121.318 121.223 -0.045 0.000 2.393 234 L HA 0.655 4.995 4.340 -0.000 0.000 0.260 234 L C -1.307 175.523 176.870 -0.066 0.000 1.002 234 L CA -0.762 54.041 54.840 -0.063 0.000 0.818 234 L CB 2.204 44.205 42.059 -0.096 0.000 1.369 234 L HN 0.710 nan 8.230 nan 0.000 0.412 235 L N 2.139 123.306 121.223 -0.095 0.000 2.329 235 L HA 0.501 4.841 4.340 -0.000 0.000 0.279 235 L C -0.537 176.244 176.870 -0.149 0.000 1.014 235 L CA -0.085 54.690 54.840 -0.109 0.000 0.814 235 L CB 1.452 43.472 42.059 -0.064 0.000 1.257 235 L HN 0.554 nan 8.230 nan 0.000 0.424 236 K N 6.693 127.034 120.400 -0.099 0.000 2.679 236 K HA 0.501 4.821 4.320 -0.000 0.000 0.188 236 K C -2.759 173.811 176.600 -0.050 0.000 1.055 236 K CA -1.567 54.670 56.287 -0.083 0.000 1.006 236 K CB 0.878 33.376 32.500 -0.003 0.000 1.317 236 K HN 0.385 nan 8.250 nan 0.000 0.584 237 P HA 0.145 nan 4.420 nan 0.000 0.283 237 P C -1.182 176.184 177.300 0.109 0.000 1.278 237 P CA -0.638 62.458 63.100 -0.006 0.000 0.834 237 P CB 0.897 32.575 31.700 -0.036 0.000 1.150 238 N N 1.154 119.923 118.700 0.116 0.000 2.530 238 N HA 0.165 4.905 4.740 -0.000 0.000 0.277 238 N C 0.095 175.721 175.510 0.193 0.000 1.168 238 N CA -0.328 52.807 53.050 0.141 0.000 0.979 238 N CB 0.562 39.089 38.487 0.066 0.000 1.141 238 N HN 0.388 nan 8.380 nan 0.000 0.459 239 M N 0.838 120.543 119.600 0.175 0.000 2.226 239 M HA 0.090 4.570 4.480 -0.000 0.000 0.324 239 M C -0.047 176.265 176.300 0.021 0.000 1.112 239 M CA -0.593 54.743 55.300 0.060 0.000 1.176 239 M CB 1.001 33.527 32.600 -0.122 0.000 1.430 239 M HN 0.255 nan 8.290 nan 0.000 0.462 240 V N 2.309 122.220 119.914 -0.005 0.000 2.439 240 V HA 0.258 4.378 4.120 -0.000 0.000 0.271 240 V C 0.320 176.407 176.094 -0.012 0.000 1.040 240 V CA -0.046 62.251 62.300 -0.005 0.000 1.002 240 V CB -0.148 31.665 31.823 -0.017 0.000 1.000 240 V HN 1.006 nan 8.190 nan 0.000 0.477 241 T N 2.243 116.798 114.554 0.001 0.000 2.864 241 T HA 0.818 5.168 4.350 -0.000 0.000 0.299 241 T C -0.218 174.487 174.700 0.009 0.000 1.166 241 T CA -0.368 61.723 62.100 -0.015 0.000 1.007 241 T CB 1.825 70.659 68.868 -0.058 0.000 1.219 241 T HN 0.848 nan 8.240 nan 0.000 0.506 242 A N 0.552 123.344 122.820 -0.047 0.000 2.346 242 A HA 0.704 5.024 4.320 -0.000 0.000 0.252 242 A C 1.006 178.402 177.584 -0.314 0.000 1.089 242 A CA -0.062 51.907 52.037 -0.114 0.000 0.797 242 A CB -0.652 18.288 19.000 -0.099 0.000 1.047 242 A HN 1.410 nan 8.150 nan 0.000 0.494 243 G N -1.305 107.061 108.800 -0.722 0.000 2.544 243 G HA2 0.332 4.292 3.960 -0.000 0.000 0.242 243 G HA3 0.332 4.292 3.960 -0.000 0.000 0.242 243 G C 0.277 174.947 174.900 -0.383 0.000 1.247 243 G CA -0.123 44.390 45.100 -0.979 0.000 0.840 243 G HN 0.615 nan 8.290 nan 0.000 0.578 244 Y N -0.235 119.964 120.300 -0.168 0.000 2.298 244 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 244 Y C 2.760 178.611 175.900 -0.083 0.000 1.164 244 Y CA 1.845 59.894 58.100 -0.086 0.000 1.229 244 Y CB 0.085 38.519 38.460 -0.044 0.000 0.977 244 Y HN 0.658 nan 8.280 nan 0.000 0.538 245 E N -2.054 118.172 120.200 0.043 0.000 2.447 245 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 245 E C 0.342 176.925 176.600 -0.027 0.000 1.028 245 E CA -0.063 56.344 56.400 0.012 0.000 0.876 245 E CB 0.055 29.761 29.700 0.011 0.000 0.885 245 E HN 0.133 nan 8.360 nan 0.000 0.500 246 C N 3.020 122.272 119.300 -0.079 0.000 2.677 246 C HA 0.002 4.462 4.460 -0.000 0.000 0.398 246 C C 2.266 177.235 174.990 -0.036 0.000 1.378 246 C CA 0.370 59.346 59.018 -0.070 0.000 1.543 246 C CB -0.923 26.750 27.740 -0.112 0.000 2.356 246 C HN 0.494 nan 8.230 nan 0.000 0.609 247 T N 2.694 117.237 114.554 -0.019 0.000 2.962 247 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 247 T C 0.940 175.636 174.700 -0.007 0.000 1.088 247 T CA 0.751 62.846 62.100 -0.009 0.000 1.127 247 T CB -0.195 68.671 68.868 -0.004 0.000 0.883 247 T HN 1.005 nan 8.240 nan 0.000 0.493 248 A N 2.790 125.604 122.820 -0.009 0.000 2.526 248 A HA 0.255 4.575 4.320 -0.000 0.000 0.267 248 A C 0.474 178.056 177.584 -0.003 0.000 1.095 248 A CA -0.375 51.660 52.037 -0.004 0.000 0.775 248 A CB -0.020 18.979 19.000 -0.001 0.000 1.036 248 A HN 0.232 nan 8.150 nan 0.000 0.510 249 K N 3.547 123.948 120.400 0.001 0.000 2.307 249 K HA 0.110 4.430 4.320 -0.000 0.000 0.285 249 K C 0.107 176.711 176.600 0.007 0.000 1.073 249 K CA 0.479 56.767 56.287 0.003 0.000 0.996 249 K CB -0.166 32.337 32.500 0.004 0.000 0.994 249 K HN 0.664 nan 8.250 nan 0.000 0.452 250 T N 1.615 116.172 114.554 0.006 0.000 2.928 250 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 250 T C 0.643 175.352 174.700 0.015 0.000 1.008 250 T CA -0.546 61.562 62.100 0.013 0.000 1.057 250 T CB 1.233 70.107 68.868 0.009 0.000 1.018 250 T HN 0.596 nan 8.240 nan 0.000 0.493 251 T N -1.894 112.673 114.554 0.022 0.000 2.944 251 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 251 T C 1.613 176.330 174.700 0.028 0.000 1.010 251 T CA -0.343 61.771 62.100 0.022 0.000 1.025 251 T CB 1.278 70.159 68.868 0.022 0.000 1.079 251 T HN 0.538 nan 8.240 nan 0.000 0.516 252 T N -0.103 114.467 114.554 0.026 0.000 2.881 252 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 252 T C 1.713 176.438 174.700 0.042 0.000 1.068 252 T CA 1.744 63.861 62.100 0.028 0.000 1.131 252 T CB -0.569 68.317 68.868 0.031 0.000 0.871 252 T HN 0.642 nan 8.240 nan 0.000 0.479 253 Q N 1.029 120.858 119.800 0.049 0.000 2.119 253 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 253 Q C 2.279 178.348 176.000 0.116 0.000 0.972 253 Q CA 1.761 57.606 55.803 0.070 0.000 0.847 253 Q CB -0.256 28.509 28.738 0.044 0.000 0.903 253 Q HN 0.609 nan 8.270 nan 0.000 0.433 254 D N -0.471 119.991 120.400 0.103 0.000 2.097 254 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 254 D C 1.914 178.290 176.300 0.125 0.000 0.989 254 D CA 1.231 55.319 54.000 0.146 0.000 0.827 254 D CB -0.027 40.831 40.800 0.097 0.000 0.966 254 D HN 0.077 nan 8.370 nan 0.000 0.456 255 V N 1.512 121.464 119.914 0.063 0.000 2.231 255 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 255 V C 2.645 178.746 176.094 0.012 0.000 1.054 255 V CA 2.301 64.611 62.300 0.017 0.000 1.015 255 V CB -1.170 30.647 31.823 -0.010 0.000 0.638 255 V HN 0.247 nan 8.190 nan 0.000 0.444 256 G N -1.011 107.814 108.800 0.042 0.000 2.459 256 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 256 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 256 G C 1.502 176.478 174.900 0.126 0.000 1.183 256 G CA 1.188 46.322 45.100 0.056 0.000 0.776 256 G HN 0.439 nan 8.290 nan 0.000 0.552 257 F N 1.153 121.125 119.950 0.037 0.000 2.010 257 F HA -0.075 4.452 4.527 -0.000 0.000 0.296 257 F C 2.450 178.282 175.800 0.053 0.000 1.146 257 F CA 1.167 59.201 58.000 0.056 0.000 1.181 257 F CB -0.828 38.199 39.000 0.046 0.000 0.965 257 F HN 0.045 nan 8.300 nan 0.000 0.480 258 L N 0.598 121.673 121.223 -0.247 0.000 2.089 258 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 258 L C 2.495 179.236 176.870 -0.214 0.000 1.079 258 L CA 2.398 57.042 54.840 -0.327 0.000 0.758 258 L CB -1.774 40.228 42.059 -0.094 0.000 0.891 258 L HN 0.292 nan 8.230 nan 0.000 0.433 259 T N -1.354 113.135 114.554 -0.109 0.000 2.668 259 T HA -0.143 4.207 4.350 -0.000 0.000 0.262 259 T C 2.024 176.699 174.700 -0.041 0.000 1.045 259 T CA 1.542 63.608 62.100 -0.056 0.000 1.152 259 T CB -0.362 68.464 68.868 -0.070 0.000 0.864 259 T HN 0.112 nan 8.240 nan 0.000 0.419 260 V N 1.722 121.619 119.914 -0.028 0.000 2.392 260 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 260 V C 2.590 178.699 176.094 0.026 0.000 1.059 260 V CA 1.811 64.134 62.300 0.038 0.000 1.051 260 V CB -0.708 31.206 31.823 0.150 0.000 0.658 260 V HN 0.370 nan 8.190 nan 0.000 0.455 261 R N 0.671 121.081 120.500 -0.150 0.000 2.070 261 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 261 R C 2.605 178.860 176.300 -0.076 0.000 1.138 261 R CA 2.416 58.409 56.100 -0.177 0.000 0.936 261 R CB -0.758 29.264 30.300 -0.464 0.000 0.839 261 R HN 0.683 nan 8.270 nan 0.000 0.429 262 T N -0.473 114.022 114.554 -0.099 0.000 2.803 262 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 262 T C 2.069 176.747 174.700 -0.037 0.000 1.052 262 T CA 1.345 63.413 62.100 -0.054 0.000 1.136 262 T CB -0.338 68.500 68.868 -0.051 0.000 0.864 262 T HN 0.223 nan 8.240 nan 0.000 0.467 263 L N 0.158 121.355 121.223 -0.044 0.000 2.044 263 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 263 L C 3.327 180.210 176.870 0.020 0.000 1.075 263 L CA 1.321 56.083 54.840 -0.131 0.000 0.747 263 L CB -0.368 41.510 42.059 -0.302 0.000 0.903 263 L HN 0.196 nan 8.230 nan 0.000 0.435 264 R N -0.203 120.438 120.500 0.235 0.000 2.127 264 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 264 R C 2.175 178.568 176.300 0.154 0.000 1.134 264 R CA 0.953 57.258 56.100 0.341 0.000 0.975 264 R CB -0.274 30.176 30.300 0.250 0.000 0.865 264 R HN 0.372 nan 8.270 nan 0.000 0.447 265 R N 0.009 120.550 120.500 0.069 0.000 2.280 265 R HA -0.029 4.311 4.340 -0.000 0.000 0.207 265 R C 1.658 177.958 176.300 0.000 0.000 1.043 265 R CA 1.613 57.730 56.100 0.028 0.000 1.006 265 R CB 0.077 30.382 30.300 0.009 0.000 0.885 265 R HN 0.414 nan 8.270 nan 0.000 0.467 266 T N -3.901 110.632 114.554 -0.035 0.000 3.177 266 T HA 0.133 4.483 4.350 -0.000 0.000 0.262 266 T C 0.704 175.207 174.700 -0.328 0.000 0.959 266 T CA -0.284 61.749 62.100 -0.112 0.000 0.996 266 T CB 0.003 68.833 68.868 -0.064 0.000 1.185 266 T HN -0.154 nan 8.240 nan 0.000 0.486 267 V N 4.941 124.630 119.914 -0.375 0.000 2.405 267 V HA 0.349 4.469 4.120 -0.000 0.000 0.264 267 V C -2.379 173.628 176.094 -0.146 0.000 1.048 267 V CA -1.662 60.254 62.300 -0.639 0.000 0.966 267 V CB 0.385 31.754 31.823 -0.756 0.000 1.015 267 V HN 0.321 nan 8.190 nan 0.000 0.477 268 P HA 0.163 nan 4.420 nan 0.000 0.269 268 P C -2.018 175.392 177.300 0.182 0.000 1.209 268 P CA -1.200 61.892 63.100 -0.012 0.000 0.776 268 P CB 0.177 31.840 31.700 -0.061 0.000 0.876 269 P HA -0.174 nan 4.420 nan 0.000 0.221 269 P C 1.108 178.483 177.300 0.124 0.000 1.145 269 P CA 1.418 64.566 63.100 0.079 0.000 0.795 269 P CB -0.293 31.376 31.700 -0.052 0.000 0.775 270 A N -0.447 122.431 122.820 0.096 0.000 2.024 270 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 270 A C 1.204 178.853 177.584 0.109 0.000 1.164 270 A CA 0.706 52.791 52.037 0.080 0.000 0.643 270 A CB -1.255 17.781 19.000 0.060 0.000 0.806 270 A HN 0.156 nan 8.150 nan 0.000 0.451 271 L N 0.745 122.064 121.223 0.160 0.000 2.456 271 L HA 0.132 4.472 4.340 -0.000 0.000 0.277 271 L C -1.705 175.266 176.870 0.168 0.000 1.124 271 L CA -1.246 53.682 54.840 0.147 0.000 0.880 271 L CB 0.889 43.025 42.059 0.128 0.000 1.192 271 L HN 0.063 nan 8.230 nan 0.000 0.463 272 P HA -0.059 nan 4.420 nan 0.000 0.216 272 P C 0.371 177.726 177.300 0.091 0.000 1.150 272 P CA 0.725 63.871 63.100 0.077 0.000 0.843 272 P CB 0.308 32.018 31.700 0.017 0.000 0.787 273 G N -2.951 105.866 108.800 0.029 0.000 2.576 273 G HA2 0.467 4.427 3.960 -0.000 0.000 0.290 273 G HA3 0.467 4.427 3.960 -0.000 0.000 0.290 273 G C -2.095 172.712 174.900 -0.156 0.000 1.442 273 G CA -0.335 44.753 45.100 -0.020 0.000 0.792 273 G HN -0.185 nan 8.290 nan 0.000 0.491 274 V N 0.905 120.667 119.914 -0.253 0.000 2.407 274 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 274 V C 0.202 176.012 176.094 -0.473 0.000 1.018 274 V CA -0.704 61.326 62.300 -0.450 0.000 0.842 274 V CB 1.468 32.871 31.823 -0.701 0.000 0.996 274 V HN 1.157 nan 8.190 nan 0.000 0.426 275 V N 2.582 122.273 119.914 -0.372 0.000 2.288 275 V HA 0.563 4.683 4.120 -0.000 0.000 0.266 275 V C -0.118 175.873 176.094 -0.171 0.000 1.048 275 V CA -0.481 61.670 62.300 -0.250 0.000 0.842 275 V CB -0.307 31.404 31.823 -0.187 0.000 1.064 275 V HN 0.469 nan 8.190 nan 0.000 0.472 276 F N 5.043 125.029 119.950 0.061 0.000 2.589 276 F HA 0.435 4.962 4.527 -0.000 0.000 0.352 276 F C 0.447 176.435 175.800 0.314 0.000 1.168 276 F CA -0.127 57.974 58.000 0.169 0.000 1.353 276 F CB 0.655 39.782 39.000 0.213 0.000 1.116 276 F HN 0.635 nan 8.300 nan 0.000 0.608 277 L N -0.282 121.211 121.223 0.450 0.000 2.313 277 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 277 L C 0.638 177.588 176.870 0.134 0.000 1.013 277 L CA -0.447 54.565 54.840 0.287 0.000 0.816 277 L CB 1.417 43.576 42.059 0.167 0.000 1.236 277 L HN 0.549 nan 8.230 nan 0.000 0.419 278 S N 1.754 117.388 115.700 -0.111 0.000 2.402 278 S HA 0.191 4.661 4.470 -0.000 0.000 0.229 278 S C 1.406 175.945 174.600 -0.102 0.000 1.021 278 S CA 0.360 58.379 58.200 -0.302 0.000 0.974 278 S CB -1.146 61.703 63.200 -0.584 0.000 0.800 278 S HN 1.645 nan 8.310 nan 0.000 0.484 279 G N 1.762 110.548 108.800 -0.024 0.000 2.629 279 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.313 279 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.313 279 G C 0.798 175.729 174.900 0.052 0.000 1.217 279 G CA 0.305 45.425 45.100 0.033 0.000 0.994 279 G HN 1.328 nan 8.290 nan 0.000 0.549 280 G N 0.437 109.319 108.800 0.136 0.000 3.189 280 G HA2 0.444 4.404 3.960 -0.000 0.000 0.225 280 G HA3 0.444 4.404 3.960 -0.000 0.000 0.225 280 G C 0.685 175.657 174.900 0.120 0.000 1.159 280 G CA 0.891 46.106 45.100 0.192 0.000 0.763 280 G HN 0.761 nan 8.290 nan 0.000 0.549 281 Q N 1.155 120.972 119.800 0.028 0.000 2.373 281 Q HA 0.352 4.692 4.340 -0.000 0.000 0.255 281 Q C 0.605 176.579 176.000 -0.043 0.000 0.980 281 Q CA -0.242 55.551 55.803 -0.016 0.000 0.882 281 Q CB 1.041 29.730 28.738 -0.082 0.000 1.249 281 Q HN 0.363 nan 8.270 nan 0.000 0.438 282 S N 0.793 116.477 115.700 -0.026 0.000 2.608 282 S HA 0.033 4.503 4.470 -0.000 0.000 0.261 282 S C 0.695 175.258 174.600 -0.062 0.000 1.314 282 S CA -0.608 57.575 58.200 -0.029 0.000 0.992 282 S CB 0.805 64.002 63.200 -0.005 0.000 0.935 282 S HN 0.672 nan 8.310 nan 0.000 0.564 283 E N 0.425 120.596 120.200 -0.049 0.000 2.085 283 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 283 E C 1.874 178.439 176.600 -0.057 0.000 0.994 283 E CA 1.534 57.895 56.400 -0.064 0.000 0.801 283 E CB -0.144 29.538 29.700 -0.031 0.000 0.743 283 E HN 0.798 nan 8.360 nan 0.000 0.453 284 E N 1.176 121.368 120.200 -0.014 0.000 2.028 284 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 284 E C 1.846 178.462 176.600 0.027 0.000 0.984 284 E CA 1.264 57.681 56.400 0.028 0.000 0.800 284 E CB -0.047 29.697 29.700 0.072 0.000 0.758 284 E HN 0.200 nan 8.360 nan 0.000 0.448 285 E N -0.390 119.815 120.200 0.009 0.000 2.108 285 E HA -0.317 4.033 4.350 -0.000 0.000 0.203 285 E C 1.892 178.484 176.600 -0.013 0.000 1.022 285 E CA 1.548 57.950 56.400 0.003 0.000 0.823 285 E CB -0.302 29.392 29.700 -0.011 0.000 0.744 285 E HN 0.354 nan 8.360 nan 0.000 0.456 286 A N 0.094 122.876 122.820 -0.063 0.000 1.902 286 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 286 A C 2.341 179.977 177.584 0.086 0.000 1.181 286 A CA 1.893 53.888 52.037 -0.070 0.000 0.623 286 A CB -0.516 18.248 19.000 -0.394 0.000 0.818 286 A HN 0.274 nan 8.150 nan 0.000 0.443 287 S N -0.403 115.300 115.700 0.005 0.000 2.348 287 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 287 S C 1.932 176.553 174.600 0.035 0.000 1.033 287 S CA 1.419 59.547 58.200 -0.119 0.000 1.010 287 S CB -0.624 62.285 63.200 -0.485 0.000 0.891 287 S HN 0.340 nan 8.310 nan 0.000 0.442 288 V N 3.238 123.233 119.914 0.135 0.000 2.220 288 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 288 V C 2.253 178.403 176.094 0.094 0.000 1.049 288 V CA 1.887 64.293 62.300 0.176 0.000 1.003 288 V CB -0.996 30.906 31.823 0.132 0.000 0.634 288 V HN 0.388 nan 8.190 nan 0.000 0.444 289 N N 0.176 118.902 118.700 0.045 0.000 2.037 289 N HA -0.217 4.523 4.740 -0.000 0.000 0.196 289 N C 1.690 177.183 175.510 -0.029 0.000 1.034 289 N CA 1.905 54.952 53.050 -0.004 0.000 0.861 289 N CB -0.858 37.603 38.487 -0.043 0.000 1.039 289 N HN 0.421 nan 8.380 nan 0.000 0.427 290 L N 1.875 123.094 121.223 -0.007 0.000 2.043 290 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 290 L C 1.879 178.770 176.870 0.035 0.000 1.075 290 L CA 1.774 56.606 54.840 -0.014 0.000 0.752 290 L CB -0.885 41.218 42.059 0.073 0.000 0.891 290 L HN 0.285 nan 8.230 nan 0.000 0.432 291 N N -0.913 117.832 118.700 0.075 0.000 2.084 291 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 291 N C 1.692 177.267 175.510 0.108 0.000 1.030 291 N CA 1.736 54.857 53.050 0.118 0.000 0.849 291 N CB -0.085 38.511 38.487 0.182 0.000 1.012 291 N HN 0.481 nan 8.380 nan 0.000 0.423 292 S N 0.708 116.459 115.700 0.085 0.000 2.442 292 S HA -0.003 4.467 4.470 -0.000 0.000 0.236 292 S C 2.004 176.666 174.600 0.102 0.000 1.007 292 S CA 0.519 58.769 58.200 0.084 0.000 0.965 292 S CB -0.045 63.193 63.200 0.064 0.000 0.773 292 S HN 0.351 nan 8.310 nan 0.000 0.504 293 I N 1.685 122.301 120.570 0.077 0.000 2.235 293 I HA -0.110 4.060 4.170 -0.000 0.000 0.241 293 I C 2.129 178.402 176.117 0.260 0.000 1.085 293 I CA 0.793 62.153 61.300 0.100 0.000 1.378 293 I CB -0.346 37.618 38.000 -0.059 0.000 1.076 293 I HN 0.231 nan 8.210 nan 0.000 0.415 294 N N 1.290 120.128 118.700 0.230 0.000 2.289 294 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 294 N C 1.879 177.530 175.510 0.235 0.000 1.016 294 N CA 1.356 54.583 53.050 0.296 0.000 0.872 294 N CB -0.135 38.477 38.487 0.209 0.000 0.973 294 N HN 0.321 nan 8.380 nan 0.000 0.433 295 A N 1.325 124.253 122.820 0.179 0.000 2.024 295 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 295 A C 1.444 179.096 177.584 0.112 0.000 1.164 295 A CA 0.726 52.840 52.037 0.128 0.000 0.643 295 A CB -0.578 18.485 19.000 0.106 0.000 0.806 295 A HN 0.247 nan 8.150 nan 0.000 0.451 296 L N 1.059 122.386 121.223 0.174 0.000 2.416 296 L HA 0.290 4.630 4.340 -0.000 0.000 0.243 296 L C 1.369 178.186 176.870 -0.088 0.000 1.373 296 L CA -0.054 54.867 54.840 0.135 0.000 1.227 296 L CB -1.732 40.504 42.059 0.296 0.000 1.428 296 L HN 0.571 nan 8.230 nan 0.000 0.425 297 G N 2.655 111.401 108.800 -0.089 0.000 2.681 297 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.320 297 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.320 297 G C -2.440 172.244 174.900 -0.361 0.000 1.339 297 G CA -1.033 43.965 45.100 -0.170 0.000 0.916 297 G HN 0.406 nan 8.290 nan 0.000 0.559 298 P HA 0.290 nan 4.420 nan 0.000 0.266 298 P C -0.230 176.876 177.300 -0.323 0.000 1.215 298 P CA 0.591 63.563 63.100 -0.213 0.000 0.763 298 P CB 0.234 31.861 31.700 -0.121 0.000 0.806 299 H N 3.806 122.849 119.070 -0.046 0.000 2.573 299 H HA 0.272 4.828 4.556 -0.000 0.000 0.351 299 H C -1.069 174.044 175.328 -0.359 0.000 1.163 299 H CA -1.822 54.122 56.048 -0.174 0.000 1.205 299 H CB 0.929 30.736 29.762 0.075 0.000 1.605 299 H HN 0.368 nan 8.280 nan 0.000 0.525 300 P HA -0.068 nan 4.420 nan 0.000 0.242 300 P C -0.722 176.195 177.300 -0.638 0.000 1.197 300 P CA 0.881 63.516 63.100 -0.774 0.000 0.765 300 P CB 0.575 31.670 31.700 -1.009 0.000 0.936 301 W N -1.094 120.237 121.300 0.052 0.000 3.047 301 W HA 0.666 5.326 4.660 -0.000 0.000 0.341 301 W C -0.935 175.597 176.519 0.021 0.000 1.225 301 W CA -1.610 55.741 57.345 0.010 0.000 1.150 301 W CB 0.832 30.276 29.460 -0.027 0.000 1.470 301 W HN -0.276 nan 8.180 nan 0.000 0.578 302 A N 1.621 124.611 122.820 0.283 0.000 2.401 302 A HA 0.566 4.886 4.320 -0.000 0.000 0.259 302 A C -0.804 176.858 177.584 0.129 0.000 1.103 302 A CA -0.211 51.917 52.037 0.153 0.000 0.789 302 A CB 0.358 19.381 19.000 0.038 0.000 1.035 302 A HN 0.444 nan 8.150 nan 0.000 0.491 303 L N 3.112 124.426 121.223 0.150 0.000 2.581 303 L HA 0.335 4.675 4.340 -0.000 0.000 0.241 303 L C 0.761 177.739 176.870 0.180 0.000 1.265 303 L CA 0.482 55.423 54.840 0.168 0.000 0.954 303 L CB 0.444 42.684 42.059 0.301 0.000 1.269 303 L HN 0.885 nan 8.230 nan 0.000 0.475 304 T N 0.619 115.187 114.554 0.023 0.000 2.893 304 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 304 T C -0.339 174.362 174.700 0.003 0.000 1.027 304 T CA -0.313 61.758 62.100 -0.048 0.000 0.953 304 T CB 0.681 69.384 68.868 -0.274 0.000 1.434 304 T HN 0.135 nan 8.240 nan 0.000 0.597 305 F N -0.460 119.365 119.950 -0.208 0.000 2.523 305 F HA 0.778 5.304 4.527 -0.000 0.000 0.329 305 F C 0.273 175.945 175.800 -0.212 0.000 1.061 305 F CA -1.106 56.666 58.000 -0.380 0.000 0.967 305 F CB 1.628 39.892 39.000 -1.227 0.000 1.218 305 F HN 0.361 nan 8.300 nan 0.000 0.480 306 S N 1.655 117.476 115.700 0.201 0.000 2.399 306 S HA 0.351 4.821 4.470 -0.000 0.000 0.198 306 S C -1.393 173.496 174.600 0.480 0.000 1.294 306 S CA -0.469 57.857 58.200 0.211 0.000 1.237 306 S CB -0.746 62.523 63.200 0.115 0.000 1.286 306 S HN 0.488 nan 8.310 nan 0.000 0.404 307 Y N 0.690 121.217 120.300 0.377 0.000 2.346 307 Y HA 0.540 5.090 4.550 -0.000 0.000 0.330 307 Y C 1.402 177.401 175.900 0.166 0.000 1.178 307 Y CA -0.084 58.149 58.100 0.222 0.000 1.331 307 Y CB 0.861 39.390 38.460 0.115 0.000 1.253 307 Y HN 0.438 nan 8.280 nan 0.000 0.529 308 G N 2.772 111.715 108.800 0.238 0.000 2.535 308 G HA2 0.026 3.986 3.960 -0.000 0.000 0.200 308 G HA3 0.026 3.986 3.960 -0.000 0.000 0.200 308 G C 1.369 176.338 174.900 0.115 0.000 1.388 308 G CA -0.276 44.923 45.100 0.165 0.000 0.720 308 G HN 0.495 nan 8.290 nan 0.000 0.598 309 R N 0.957 121.494 120.500 0.062 0.000 2.083 309 R HA 0.029 4.369 4.340 -0.000 0.000 0.237 309 R C 2.770 179.078 176.300 0.014 0.000 1.137 309 R CA 1.384 57.508 56.100 0.039 0.000 0.951 309 R CB -0.455 29.850 30.300 0.008 0.000 0.851 309 R HN 0.321 nan 8.270 nan 0.000 0.434 310 A N 0.595 123.380 122.820 -0.058 0.000 2.186 310 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 310 A C 1.920 179.503 177.584 -0.002 0.000 1.159 310 A CA 1.158 53.125 52.037 -0.117 0.000 0.680 310 A CB -0.217 18.520 19.000 -0.438 0.000 0.787 310 A HN 0.239 nan 8.150 nan 0.000 0.467 311 L N -2.640 118.626 121.223 0.072 0.000 2.642 311 L HA 0.072 4.412 4.340 -0.000 0.000 0.233 311 L C 2.384 179.310 176.870 0.093 0.000 1.077 311 L CA 0.367 55.261 54.840 0.089 0.000 0.879 311 L CB 0.097 42.245 42.059 0.149 0.000 1.151 311 L HN 0.359 nan 8.230 nan 0.000 0.495 312 Q N -0.550 119.316 119.800 0.112 0.000 2.394 312 Q HA 0.135 4.475 4.340 -0.000 0.000 0.218 312 Q C 2.328 178.421 176.000 0.155 0.000 0.907 312 Q CA 0.698 56.596 55.803 0.158 0.000 0.919 312 Q CB 0.178 29.050 28.738 0.225 0.000 1.051 312 Q HN 0.416 nan 8.270 nan 0.000 0.538 313 A N 1.222 124.105 122.820 0.105 0.000 1.906 313 A HA -0.341 3.979 4.320 -0.000 0.000 0.222 313 A C 2.219 179.857 177.584 0.090 0.000 1.282 313 A CA 2.550 54.638 52.037 0.084 0.000 0.675 313 A CB -1.013 18.014 19.000 0.046 0.000 0.838 313 A HN 0.312 nan 8.150 nan 0.000 0.469 314 S N -1.190 114.559 115.700 0.080 0.000 2.406 314 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 314 S C 1.867 176.534 174.600 0.112 0.000 1.020 314 S CA 1.007 59.256 58.200 0.081 0.000 0.965 314 S CB -0.385 62.853 63.200 0.063 0.000 0.798 314 S HN 0.360 nan 8.310 nan 0.000 0.488 315 V N 2.019 122.011 119.914 0.130 0.000 2.220 315 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 315 V C 2.282 178.519 176.094 0.238 0.000 1.049 315 V CA 1.642 64.038 62.300 0.160 0.000 1.003 315 V CB -0.673 31.241 31.823 0.152 0.000 0.634 315 V HN 0.358 nan 8.190 nan 0.000 0.444 316 L N 0.896 122.281 121.223 0.270 0.000 2.129 316 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 316 L C 2.246 179.236 176.870 0.201 0.000 1.087 316 L CA 2.063 57.050 54.840 0.246 0.000 0.757 316 L CB -1.222 40.931 42.059 0.156 0.000 0.896 316 L HN 0.511 nan 8.230 nan 0.000 0.434 317 N N -0.895 117.893 118.700 0.146 0.000 2.047 317 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 317 N C 1.673 177.243 175.510 0.102 0.000 1.055 317 N CA 2.503 55.608 53.050 0.093 0.000 0.847 317 N CB -0.234 38.295 38.487 0.070 0.000 1.038 317 N HN 0.519 nan 8.380 nan 0.000 0.427 318 T N -2.506 112.121 114.554 0.122 0.000 2.946 318 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 318 T C 1.642 176.449 174.700 0.179 0.000 1.104 318 T CA 0.842 63.013 62.100 0.119 0.000 1.114 318 T CB -0.604 68.328 68.868 0.107 0.000 0.867 318 T HN 0.474 nan 8.240 nan 0.000 0.513 319 W N 1.899 123.198 121.300 -0.002 0.000 2.444 319 W HA 0.122 4.782 4.660 -0.000 0.000 0.308 319 W C 1.101 177.586 176.519 -0.056 0.000 1.183 319 W CA 1.036 58.372 57.345 -0.015 0.000 1.340 319 W CB -0.316 29.143 29.460 -0.002 0.000 1.138 319 W HN 0.202 nan 8.180 nan 0.000 0.510 320 Q N -0.310 119.403 119.800 -0.145 0.000 2.439 320 Q HA -0.232 4.108 4.340 -0.000 0.000 0.247 320 Q C 1.355 176.883 176.000 -0.787 0.000 0.899 320 Q CA 2.014 57.593 55.803 -0.373 0.000 1.201 320 Q CB -2.062 26.547 28.738 -0.215 0.000 1.608 320 Q HN 0.788 nan 8.270 nan 0.000 0.563 321 G N -0.364 107.402 108.800 -1.723 0.000 2.377 321 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.250 321 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.250 321 G C 0.166 174.362 174.900 -1.172 0.000 1.039 321 G CA 0.666 44.576 45.100 -1.984 0.000 0.625 321 G HN 0.338 nan 8.290 nan 0.000 0.526 322 K N 1.336 121.301 120.400 -0.726 0.000 2.363 322 K HA 0.289 4.609 4.320 -0.000 0.000 0.289 322 K C 1.484 178.012 176.600 -0.120 0.000 1.063 322 K CA 0.388 56.486 56.287 -0.315 0.000 0.967 322 K CB 0.986 33.367 32.500 -0.198 0.000 0.987 322 K HN 0.491 nan 8.250 nan 0.000 0.473 323 K N 2.335 122.749 120.400 0.023 0.000 2.281 323 K HA -0.207 4.113 4.320 -0.000 0.000 0.203 323 K C 0.714 177.396 176.600 0.137 0.000 1.046 323 K CA 1.625 58.025 56.287 0.188 0.000 0.938 323 K CB 0.079 32.665 32.500 0.143 0.000 0.737 323 K HN 0.401 nan 8.250 nan 0.000 0.458 324 E N 0.715 120.955 120.200 0.066 0.000 2.267 324 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 324 E C 0.623 177.271 176.600 0.080 0.000 0.998 324 E CA 1.044 57.476 56.400 0.054 0.000 0.830 324 E CB -0.167 29.544 29.700 0.019 0.000 0.751 324 E HN 0.481 nan 8.360 nan 0.000 0.491 325 N N -0.539 118.237 118.700 0.126 0.000 2.214 325 N HA 0.047 4.787 4.740 -0.000 0.000 0.214 325 N C 1.054 176.710 175.510 0.245 0.000 1.132 325 N CA 0.041 53.189 53.050 0.163 0.000 0.856 325 N CB 0.697 39.275 38.487 0.151 0.000 1.020 325 N HN -0.001 nan 8.380 nan 0.000 0.509 326 V N 1.429 121.492 119.914 0.248 0.000 2.233 326 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 326 V C 2.493 178.627 176.094 0.067 0.000 1.050 326 V CA 2.253 64.649 62.300 0.160 0.000 1.010 326 V CB -0.785 31.112 31.823 0.123 0.000 0.637 326 V HN 0.318 nan 8.190 nan 0.000 0.444 327 A N -0.430 122.428 122.820 0.064 0.000 1.883 327 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 327 A C 2.261 179.876 177.584 0.051 0.000 1.186 327 A CA 2.398 54.462 52.037 0.044 0.000 0.624 327 A CB -0.590 18.436 19.000 0.042 0.000 0.822 327 A HN 0.510 nan 8.150 nan 0.000 0.444 328 K N -0.374 120.066 120.400 0.067 0.000 2.074 328 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 328 K C 2.005 178.649 176.600 0.073 0.000 1.048 328 K CA 1.636 57.964 56.287 0.068 0.000 0.926 328 K CB -0.347 32.198 32.500 0.075 0.000 0.713 328 K HN 0.420 nan 8.250 nan 0.000 0.444 329 A N 0.374 123.246 122.820 0.088 0.000 2.014 329 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 329 A C 1.948 179.557 177.584 0.041 0.000 1.163 329 A CA 1.013 53.100 52.037 0.084 0.000 0.652 329 A CB -0.296 18.777 19.000 0.121 0.000 0.808 329 A HN 0.249 nan 8.150 nan 0.000 0.449 330 R N -0.126 120.385 120.500 0.019 0.000 2.096 330 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 330 R C 1.990 178.313 176.300 0.037 0.000 1.127 330 R CA 1.598 57.701 56.100 0.006 0.000 0.968 330 R CB -0.247 30.049 30.300 -0.006 0.000 0.861 330 R HN 0.697 nan 8.270 nan 0.000 0.440 331 E N 0.067 120.296 120.200 0.048 0.000 2.031 331 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 331 E C 2.034 178.675 176.600 0.069 0.000 0.994 331 E CA 1.511 57.948 56.400 0.062 0.000 0.800 331 E CB -0.146 29.589 29.700 0.058 0.000 0.752 331 E HN 0.048 nan 8.360 nan 0.000 0.447 332 V N 1.675 121.627 119.914 0.064 0.000 2.370 332 V HA -0.290 3.830 4.120 -0.000 0.000 0.252 332 V C 2.330 178.462 176.094 0.063 0.000 1.068 332 V CA 1.706 64.044 62.300 0.064 0.000 1.061 332 V CB -0.566 31.298 31.823 0.069 0.000 0.656 332 V HN 0.233 nan 8.190 nan 0.000 0.455 333 L N -0.334 120.927 121.223 0.064 0.000 1.976 333 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 333 L C 2.232 179.162 176.870 0.100 0.000 1.071 333 L CA 1.943 56.825 54.840 0.069 0.000 0.746 333 L CB -0.660 41.428 42.059 0.049 0.000 0.890 333 L HN 0.192 nan 8.230 nan 0.000 0.432 334 L N -0.509 120.791 121.223 0.129 0.000 2.127 334 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 334 L C 2.665 179.637 176.870 0.169 0.000 1.089 334 L CA 1.786 56.761 54.840 0.225 0.000 0.757 334 L CB -0.781 41.414 42.059 0.227 0.000 0.899 334 L HN 0.604 nan 8.230 nan 0.000 0.434 335 Q N 0.314 120.173 119.800 0.097 0.000 2.045 335 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 335 Q C 2.351 178.340 176.000 -0.018 0.000 0.991 335 Q CA 1.672 57.505 55.803 0.051 0.000 0.851 335 Q CB 0.000 28.771 28.738 0.054 0.000 0.911 335 Q HN 0.362 nan 8.270 nan 0.000 0.418 336 R N -0.196 120.290 120.500 -0.023 0.000 2.090 336 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 336 R C 2.243 178.438 176.300 -0.175 0.000 1.110 336 R CA 1.038 57.077 56.100 -0.102 0.000 0.973 336 R CB -0.662 29.608 30.300 -0.050 0.000 0.869 336 R HN 0.437 nan 8.270 nan 0.000 0.440 337 A N 1.046 123.834 122.820 -0.053 0.000 1.933 337 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 337 A C 2.082 179.470 177.584 -0.326 0.000 1.175 337 A CA 1.532 53.569 52.037 -0.000 0.000 0.628 337 A CB -0.315 18.896 19.000 0.353 0.000 0.814 337 A HN 0.384 nan 8.150 nan 0.000 0.444 338 E N -0.331 119.548 120.200 -0.536 0.000 2.107 338 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 338 E C 2.143 178.453 176.600 -0.484 0.000 0.982 338 E CA 0.790 56.602 56.400 -0.980 0.000 0.809 338 E CB -0.235 29.074 29.700 -0.651 0.000 0.756 338 E HN 0.527 nan 8.360 nan 0.000 0.459 339 A N 1.626 124.227 122.820 -0.366 0.000 1.865 339 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 339 A C 1.934 179.179 177.584 -0.566 0.000 1.191 339 A CA 1.857 53.586 52.037 -0.512 0.000 0.623 339 A CB -0.738 17.786 19.000 -0.795 0.000 0.826 339 A HN 0.287 nan 8.150 nan 0.000 0.444 340 N N -0.236 118.121 118.700 -0.572 0.000 2.381 340 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 340 N C 1.907 177.278 175.510 -0.231 0.000 1.025 340 N CA 1.257 53.949 53.050 -0.597 0.000 0.888 340 N CB -0.303 37.397 38.487 -1.311 0.000 0.965 340 N HN 0.526 nan 8.380 nan 0.000 0.438 341 S N 0.852 116.443 115.700 -0.182 0.000 2.357 341 S HA 0.086 4.556 4.470 -0.000 0.000 0.221 341 S C 1.990 176.569 174.600 -0.035 0.000 1.031 341 S CA 0.414 58.589 58.200 -0.043 0.000 0.982 341 S CB -0.108 62.964 63.200 -0.214 0.000 0.853 341 S HN 0.176 nan 8.310 nan 0.000 0.458 342 L N 1.278 122.509 121.223 0.013 0.000 2.056 342 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 342 L C 2.935 179.920 176.870 0.192 0.000 1.078 342 L CA 1.143 56.109 54.840 0.210 0.000 0.749 342 L CB -0.693 41.485 42.059 0.199 0.000 0.901 342 L HN 0.417 nan 8.230 nan 0.000 0.433 343 A N -0.637 122.243 122.820 0.100 0.000 2.076 343 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 343 A C 2.329 179.962 177.584 0.082 0.000 1.160 343 A CA 2.220 54.323 52.037 0.109 0.000 0.653 343 A CB -0.813 18.183 19.000 -0.008 0.000 0.801 343 A HN 0.386 nan 8.150 nan 0.000 0.455 344 T N -1.199 113.358 114.554 0.006 0.000 2.746 344 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 344 T C 1.187 175.854 174.700 -0.055 0.000 1.039 344 T CA 1.731 63.781 62.100 -0.084 0.000 1.142 344 T CB -0.394 68.281 68.868 -0.321 0.000 0.866 344 T HN 0.640 nan 8.240 nan 0.000 0.444 345 Y N 0.501 120.860 120.300 0.099 0.000 2.471 345 Y HA 0.388 4.938 4.550 0.000 0.000 0.286 345 Y C 1.807 177.757 175.900 0.085 0.000 1.188 345 Y CA -0.433 57.718 58.100 0.085 0.000 1.286 345 Y CB -0.497 38.004 38.460 0.068 0.000 1.072 345 Y HN 0.292 nan 8.280 nan 0.000 0.517 346 G N 0.665 109.599 108.800 0.223 0.000 2.179 346 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 346 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 346 G C 0.958 175.954 174.900 0.159 0.000 1.010 346 G CA 0.537 45.741 45.100 0.172 0.000 0.736 346 G HN 0.484 nan 8.290 nan 0.000 0.513 347 K N -0.901 119.619 120.400 0.199 0.000 2.397 347 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 347 K C 0.233 176.924 176.600 0.151 0.000 1.022 347 K CA -0.539 55.839 56.287 0.152 0.000 1.141 347 K CB 0.477 33.070 32.500 0.155 0.000 0.857 347 K HN 0.405 nan 8.250 nan 0.000 0.514 348 Y N 2.698 123.027 120.300 0.047 0.000 2.452 348 Y HA 0.138 4.688 4.550 -0.000 0.000 0.348 348 Y C -0.679 175.229 175.900 0.014 0.000 0.985 348 Y CA -0.905 57.206 58.100 0.017 0.000 1.214 348 Y CB 0.317 38.776 38.460 -0.000 0.000 1.136 348 Y HN -0.212 nan 8.280 nan 0.000 0.523 349 K N 4.954 125.026 120.400 -0.546 0.000 2.234 349 K HA 0.364 4.684 4.320 -0.000 0.000 0.277 349 K C 0.332 176.393 176.600 -0.897 0.000 1.038 349 K CA -0.564 55.427 56.287 -0.493 0.000 0.888 349 K CB 1.043 33.393 32.500 -0.249 0.000 1.091 349 K HN 0.966 nan 8.250 nan 0.000 0.467 350 G N 1.586 109.971 108.800 -0.691 0.000 2.101 350 G HA2 0.148 4.108 3.960 -0.000 0.000 0.262 350 G HA3 0.148 4.108 3.960 -0.000 0.000 0.262 350 G C 0.649 175.382 174.900 -0.279 0.000 1.041 350 G CA 0.395 45.207 45.100 -0.480 0.000 1.002 350 G HN 0.850 nan 8.290 nan 0.000 0.403 351 G N 1.426 110.136 108.800 -0.150 0.000 4.130 351 G HA2 0.332 4.292 3.960 -0.000 0.000 0.162 351 G HA3 0.332 4.292 3.960 -0.000 0.000 0.162 351 G C 0.746 175.707 174.900 0.103 0.000 1.099 351 G CA 0.550 45.639 45.100 -0.018 0.000 0.889 351 G HN 1.368 nan 8.290 nan 0.000 0.547 352 A N 1.407 124.379 122.820 0.254 0.000 2.981 352 A HA 0.602 4.922 4.320 -0.000 0.000 0.280 352 A C 1.347 179.018 177.584 0.146 0.000 1.797 352 A CA 1.185 53.344 52.037 0.202 0.000 1.456 352 A CB -1.339 17.796 19.000 0.226 0.000 1.057 352 A HN 2.144 nan 8.150 nan 0.000 0.602 353 G N 0.272 109.132 108.800 0.099 0.000 2.814 353 G HA2 0.358 4.318 3.960 -0.000 0.000 0.677 353 G HA3 0.358 4.318 3.960 -0.000 0.000 0.677 353 G C 0.205 175.154 174.900 0.081 0.000 1.429 353 G CA -0.260 44.884 45.100 0.073 0.000 0.868 353 G HN 1.815 nan 8.290 nan 0.000 0.553 354 G N 0.000 108.834 108.800 0.057 0.000 5.446 354 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 354 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 354 G CA 0.000 45.131 45.100 0.052 0.000 0.502 354 G HN 0.000 nan 8.290 nan 0.000 0.925