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 2bmu_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIVFDIGGSV LVPENPDIDF IKEIAYQLTK VSEDHEVAVV VGGGKLARKY DATA SEQUENCE IEVAEKFNSS ETFKDFIGIQ ITRANAXLLI AALREKAYPV VVEDFWEAWK DATA SEQUENCE AVQLKKIPVX GGTHPGHTTD AVAALLAEFL KADLLVVITN VDGVYTADPK DATA SEQUENCE KDPTAKKIKK XKPEELLEIV GKGIEKAGSS SVIDPLAAKI IARSGIKTIV DATA SEQUENCE IGKEDAKDLF RVIKGDHNGT TIEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.281 176.300 -0.032 0.000 0.893 2 R CA 0.000 56.115 56.100 0.024 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 I N 4.112 124.652 120.570 -0.050 0.000 2.498 3 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 3 I C -0.556 175.409 176.117 -0.253 0.000 1.032 3 I CA -1.349 59.820 61.300 -0.217 0.000 1.073 3 I CB 2.328 40.135 38.000 -0.320 0.000 1.251 3 I HN 0.185 nan 8.210 nan 0.000 0.426 4 V N 6.085 125.792 119.914 -0.345 0.000 2.417 4 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 4 V C -0.703 175.152 176.094 -0.398 0.000 1.024 4 V CA -0.451 61.711 62.300 -0.230 0.000 0.861 4 V CB 1.530 33.279 31.823 -0.123 0.000 0.985 4 V HN 0.368 nan 8.190 nan 0.000 0.436 5 F N 2.777 122.727 119.950 -0.001 0.000 2.427 5 F HA 0.460 4.987 4.527 -0.000 0.000 0.346 5 F C 0.212 176.019 175.800 0.013 0.000 1.120 5 F CA -0.732 57.270 58.000 0.002 0.000 1.033 5 F CB 1.526 40.530 39.000 0.007 0.000 1.126 5 F HN 0.463 nan 8.300 nan 0.000 0.462 6 D N 4.960 125.456 120.400 0.161 0.000 2.477 6 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 6 D C -0.628 175.744 176.300 0.120 0.000 1.102 6 D CA -0.166 53.898 54.000 0.107 0.000 0.901 6 D CB 0.204 41.032 40.800 0.047 0.000 1.026 6 D HN 0.369 nan 8.370 nan 0.000 0.515 7 I N 2.722 123.372 120.570 0.132 0.000 2.312 7 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 7 I C 1.435 177.604 176.117 0.086 0.000 1.031 7 I CA -0.918 60.460 61.300 0.129 0.000 1.293 7 I CB 1.392 39.483 38.000 0.151 0.000 1.403 7 I HN 0.342 nan 8.210 nan 0.000 0.484 8 G N 4.080 112.915 108.800 0.058 0.000 2.380 8 G HA2 0.184 4.144 3.960 -0.000 0.000 0.242 8 G HA3 0.184 4.144 3.960 -0.000 0.000 0.242 8 G C 1.085 175.995 174.900 0.015 0.000 1.298 8 G CA -0.062 45.052 45.100 0.024 0.000 0.878 8 G HN 0.909 nan 8.290 nan 0.000 0.542 9 G N 1.109 109.915 108.800 0.010 0.000 2.422 9 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 9 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 9 G C 2.104 176.994 174.900 -0.017 0.000 1.146 9 G CA 1.522 46.624 45.100 0.003 0.000 0.769 9 G HN 0.921 nan 8.290 nan 0.000 0.547 10 S N 0.118 115.800 115.700 -0.030 0.000 2.447 10 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 10 S C 2.147 176.693 174.600 -0.090 0.000 1.006 10 S CA 1.152 59.322 58.200 -0.049 0.000 0.957 10 S CB -0.086 63.086 63.200 -0.047 0.000 0.773 10 S HN 0.121 nan 8.310 nan 0.000 0.507 11 V N 0.868 120.711 119.914 -0.118 0.000 2.535 11 V HA 0.071 4.191 4.120 -0.000 0.000 0.246 11 V C 2.327 178.281 176.094 -0.233 0.000 1.045 11 V CA 1.043 63.182 62.300 -0.268 0.000 1.058 11 V CB -0.591 31.041 31.823 -0.319 0.000 0.689 11 V HN 0.355 nan 8.190 nan 0.000 0.461 12 L N -0.315 120.892 121.223 -0.027 0.000 2.131 12 L HA 0.130 4.469 4.340 -0.000 0.000 0.206 12 L C 0.817 177.716 176.870 0.049 0.000 1.087 12 L CA 1.658 56.562 54.840 0.107 0.000 0.767 12 L CB 0.253 42.380 42.059 0.114 0.000 0.917 12 L HN 0.165 nan 8.230 nan 0.000 0.441 13 V N 0.174 120.089 119.914 0.002 0.000 2.454 13 V HA 0.234 4.354 4.120 -0.000 0.000 0.267 13 V C -1.793 174.286 176.094 -0.025 0.000 0.993 13 V CA -0.821 61.474 62.300 -0.008 0.000 0.836 13 V CB 1.078 32.894 31.823 -0.012 0.000 1.055 13 V HN 0.053 nan 8.190 nan 0.000 0.452 14 P HA -0.092 nan 4.420 nan 0.000 0.215 14 P C 1.075 178.361 177.300 -0.023 0.000 1.157 14 P CA 1.314 64.391 63.100 -0.039 0.000 0.863 14 P CB 0.790 32.464 31.700 -0.044 0.000 0.787 15 E N -2.761 117.430 120.200 -0.015 0.000 3.844 15 E HA 0.135 4.485 4.350 -0.000 0.000 0.201 15 E C 0.218 176.815 176.600 -0.004 0.000 1.278 15 E CA 0.025 56.421 56.400 -0.006 0.000 1.565 15 E CB 0.010 29.708 29.700 -0.003 0.000 1.543 15 E HN -0.090 nan 8.360 nan 0.000 0.584 16 N N 0.631 119.330 118.700 -0.002 0.000 2.483 16 N HA 0.415 5.155 4.740 -0.000 0.000 0.285 16 N C -2.693 172.818 175.510 0.001 0.000 1.210 16 N CA -1.654 51.396 53.050 -0.000 0.000 0.931 16 N CB 0.990 39.480 38.487 0.004 0.000 1.220 16 N HN -0.036 nan 8.380 nan 0.000 0.542 17 P HA -0.009 nan 4.420 nan 0.000 0.266 17 P C -0.504 176.810 177.300 0.023 0.000 1.195 17 P CA 0.278 63.384 63.100 0.011 0.000 0.768 17 P CB 0.429 32.133 31.700 0.006 0.000 0.838 18 D N 4.182 124.611 120.400 0.047 0.000 2.522 18 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 18 D C 1.379 177.730 176.300 0.085 0.000 1.149 18 D CA -0.205 53.837 54.000 0.070 0.000 0.981 18 D CB -0.157 40.699 40.800 0.093 0.000 1.041 18 D HN 0.053 nan 8.370 nan 0.000 0.518 19 I N 1.748 122.343 120.570 0.041 0.000 2.093 19 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 19 I C 1.659 177.781 176.117 0.008 0.000 1.026 19 I CA 1.430 62.739 61.300 0.014 0.000 1.295 19 I CB -0.683 37.320 38.000 0.006 0.000 1.007 19 I HN 0.409 nan 8.210 nan 0.000 0.401 20 D N 0.124 120.545 120.400 0.034 0.000 2.116 20 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 20 D C 2.110 178.428 176.300 0.029 0.000 0.998 20 D CA 1.520 55.539 54.000 0.033 0.000 0.836 20 D CB -0.443 40.393 40.800 0.061 0.000 0.951 20 D HN 0.332 nan 8.370 nan 0.000 0.449 21 F N 1.607 121.537 119.950 -0.034 0.000 2.113 21 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 21 F C 2.344 178.104 175.800 -0.067 0.000 1.103 21 F CA 0.857 58.834 58.000 -0.038 0.000 1.248 21 F CB -0.400 38.584 39.000 -0.027 0.000 0.999 21 F HN -0.172 nan 8.300 nan 0.000 0.475 22 I N 0.490 121.011 120.570 -0.081 0.000 2.118 22 I HA -0.404 3.766 4.170 -0.000 0.000 0.241 22 I C 2.588 178.513 176.117 -0.321 0.000 1.070 22 I CA 2.025 63.219 61.300 -0.176 0.000 1.327 22 I CB -0.665 37.300 38.000 -0.058 0.000 1.034 22 I HN 0.144 nan 8.210 nan 0.000 0.405 23 K N 0.733 120.965 120.400 -0.279 0.000 2.009 23 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 23 K C 2.125 178.392 176.600 -0.555 0.000 1.049 23 K CA 1.604 57.644 56.287 -0.412 0.000 0.929 23 K CB 0.010 32.357 32.500 -0.254 0.000 0.714 23 K HN 0.214 nan 8.250 nan 0.000 0.440 24 E N 0.694 120.686 120.200 -0.347 0.000 2.051 24 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 24 E C 2.061 178.464 176.600 -0.329 0.000 0.991 24 E CA 0.980 57.243 56.400 -0.228 0.000 0.799 24 E CB -0.319 29.282 29.700 -0.163 0.000 0.748 24 E HN 0.334 nan 8.360 nan 0.000 0.449 25 I N 1.168 121.385 120.570 -0.589 0.000 2.394 25 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 25 I C 2.094 177.988 176.117 -0.371 0.000 1.136 25 I CA 1.032 61.995 61.300 -0.562 0.000 1.425 25 I CB -0.294 37.199 38.000 -0.845 0.000 1.079 25 I HN -0.006 nan 8.210 nan 0.000 0.425 26 A N -0.497 122.091 122.820 -0.386 0.000 1.930 26 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 26 A C 2.287 179.759 177.584 -0.187 0.000 1.175 26 A CA 1.705 53.558 52.037 -0.307 0.000 0.627 26 A CB -1.160 17.609 19.000 -0.384 0.000 0.815 26 A HN 0.555 nan 8.150 nan 0.000 0.443 27 Y N -0.412 119.804 120.300 -0.141 0.000 2.200 27 Y HA -0.236 4.314 4.550 -0.000 0.000 0.290 27 Y C 3.007 178.839 175.900 -0.114 0.000 1.137 27 Y CA 0.844 58.878 58.100 -0.110 0.000 1.163 27 Y CB -0.083 38.318 38.460 -0.099 0.000 0.988 27 Y HN 0.276 nan 8.280 nan 0.000 0.518 28 Q N 0.537 120.345 119.800 0.013 0.000 2.030 28 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 28 Q C 2.418 178.366 176.000 -0.087 0.000 0.986 28 Q CA 1.442 57.217 55.803 -0.046 0.000 0.843 28 Q CB -0.820 27.851 28.738 -0.111 0.000 0.904 28 Q HN 0.559 nan 8.270 nan 0.000 0.420 29 L N 0.211 121.326 121.223 -0.180 0.000 2.042 29 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 29 L C 2.463 179.304 176.870 -0.049 0.000 1.076 29 L CA 1.572 56.290 54.840 -0.202 0.000 0.749 29 L CB -0.849 41.068 42.059 -0.237 0.000 0.893 29 L HN 0.223 nan 8.230 nan 0.000 0.432 30 T N -0.659 113.888 114.554 -0.011 0.000 2.746 30 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 30 T C 1.909 176.637 174.700 0.047 0.000 1.039 30 T CA 1.605 63.726 62.100 0.035 0.000 1.142 30 T CB -0.116 68.793 68.868 0.070 0.000 0.866 30 T HN 0.272 nan 8.240 nan 0.000 0.444 31 K N 0.786 121.208 120.400 0.037 0.000 2.026 31 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 31 K C 2.193 178.866 176.600 0.122 0.000 1.048 31 K CA 1.167 57.470 56.287 0.027 0.000 0.929 31 K CB -0.311 32.171 32.500 -0.030 0.000 0.713 31 K HN 0.138 nan 8.250 nan 0.000 0.439 32 V N 1.656 121.668 119.914 0.165 0.000 2.407 32 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 32 V C 2.319 178.594 176.094 0.301 0.000 1.055 32 V CA 2.089 64.558 62.300 0.282 0.000 1.049 32 V CB -0.474 31.462 31.823 0.187 0.000 0.662 32 V HN 0.582 nan 8.190 nan 0.000 0.455 33 S N 0.497 116.309 115.700 0.187 0.000 2.507 33 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 33 S C 1.938 176.621 174.600 0.138 0.000 0.988 33 S CA 1.390 59.690 58.200 0.166 0.000 0.944 33 S CB -0.477 62.788 63.200 0.108 0.000 0.762 33 S HN 0.724 nan 8.310 nan 0.000 0.526 34 E N 2.041 122.323 120.200 0.137 0.000 2.110 34 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 34 E C 1.525 178.171 176.600 0.077 0.000 0.988 34 E CA 1.572 58.026 56.400 0.091 0.000 0.804 34 E CB -0.748 28.997 29.700 0.075 0.000 0.745 34 E HN 0.787 nan 8.360 nan 0.000 0.458 35 D N -1.631 118.838 120.400 0.114 0.000 2.469 35 D HA 0.199 4.839 4.640 -0.000 0.000 0.213 35 D C -0.462 175.650 176.300 -0.314 0.000 1.135 35 D CA -0.030 53.925 54.000 -0.076 0.000 0.834 35 D CB 0.411 41.150 40.800 -0.102 0.000 1.009 35 D HN 0.553 nan 8.370 nan 0.000 0.507 36 H N -0.080 119.042 119.070 0.086 0.000 2.894 36 H HA 0.371 4.927 4.556 -0.000 0.000 0.368 36 H C -0.417 174.950 175.328 0.065 0.000 1.181 36 H CA -0.686 55.404 56.048 0.070 0.000 1.146 36 H CB 1.436 31.252 29.762 0.090 0.000 1.839 36 H HN -0.263 nan 8.280 nan 0.000 0.557 37 E N 1.130 121.437 120.200 0.179 0.000 2.167 37 E HA 0.402 4.752 4.350 -0.000 0.000 0.284 37 E C -0.874 175.805 176.600 0.133 0.000 1.016 37 E CA -0.546 55.918 56.400 0.106 0.000 0.817 37 E CB 1.585 31.314 29.700 0.047 0.000 1.080 37 E HN 0.115 nan 8.360 nan 0.000 0.397 38 V N 2.196 122.194 119.914 0.140 0.000 2.495 38 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 38 V C -0.258 175.923 176.094 0.146 0.000 1.031 38 V CA -0.664 61.750 62.300 0.189 0.000 0.871 38 V CB 1.608 33.574 31.823 0.238 0.000 0.988 38 V HN 0.769 nan 8.190 nan 0.000 0.432 39 A N 4.159 127.076 122.820 0.161 0.000 2.435 39 A HA 0.973 5.293 4.320 -0.000 0.000 0.304 39 A C -1.259 176.429 177.584 0.173 0.000 1.064 39 A CA -0.590 51.520 52.037 0.123 0.000 0.727 39 A CB 2.114 21.163 19.000 0.081 0.000 1.284 39 A HN 0.717 nan 8.150 nan 0.000 0.415 40 V N 0.974 120.973 119.914 0.141 0.000 2.841 40 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 40 V C -0.706 175.455 176.094 0.112 0.000 1.090 40 V CA -0.614 61.779 62.300 0.155 0.000 0.930 40 V CB 1.675 33.578 31.823 0.133 0.000 1.014 40 V HN 1.429 nan 8.190 nan 0.000 0.425 41 V N 4.408 124.388 119.914 0.111 0.000 2.709 41 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 41 V C -1.169 174.975 176.094 0.082 0.000 1.062 41 V CA -0.280 62.073 62.300 0.088 0.000 0.901 41 V CB 2.139 34.013 31.823 0.085 0.000 1.003 41 V HN 0.650 nan 8.190 nan 0.000 0.425 42 V N 5.737 125.691 119.914 0.066 0.000 2.667 42 V HA 0.850 4.970 4.120 -0.000 0.000 0.308 42 V C 1.028 177.148 176.094 0.043 0.000 1.048 42 V CA 0.344 62.678 62.300 0.058 0.000 0.928 42 V CB 1.660 33.512 31.823 0.049 0.000 1.004 42 V HN 1.180 nan 8.190 nan 0.000 0.444 43 G N 1.688 110.511 108.800 0.037 0.000 2.532 43 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 43 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 43 G C 0.931 175.835 174.900 0.007 0.000 1.349 43 G CA 0.155 45.269 45.100 0.023 0.000 1.038 43 G HN 0.958 nan 8.290 nan 0.000 0.518 44 G N -1.562 107.236 108.800 -0.003 0.000 2.490 44 G HA2 0.444 4.404 3.960 -0.000 0.000 0.211 44 G HA3 0.444 4.404 3.960 -0.000 0.000 0.211 44 G C 1.141 176.027 174.900 -0.025 0.000 1.159 44 G CA 1.026 46.114 45.100 -0.020 0.000 0.819 44 G HN 1.992 nan 8.290 nan 0.000 0.539 45 G N 0.265 109.055 108.800 -0.017 0.000 2.645 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 45 G C 0.828 175.717 174.900 -0.018 0.000 1.331 45 G CA 0.754 45.843 45.100 -0.020 0.000 0.890 45 G HN 0.581 nan 8.290 nan 0.000 0.572 46 K N -0.582 119.808 120.400 -0.017 0.000 2.074 46 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 46 K C 2.592 179.192 176.600 -0.000 0.000 1.048 46 K CA 2.654 58.937 56.287 -0.007 0.000 0.926 46 K CB -0.506 31.990 32.500 -0.008 0.000 0.713 46 K HN 0.705 nan 8.250 nan 0.000 0.444 47 L N 0.241 121.449 121.223 -0.024 0.000 2.046 47 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 47 L C 2.109 178.944 176.870 -0.057 0.000 1.077 47 L CA 2.131 56.939 54.840 -0.054 0.000 0.747 47 L CB -1.014 40.971 42.059 -0.123 0.000 0.896 47 L HN 0.260 nan 8.230 nan 0.000 0.432 48 A N -0.482 122.308 122.820 -0.050 0.000 1.902 48 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 48 A C 2.415 180.020 177.584 0.036 0.000 1.181 48 A CA 1.745 53.767 52.037 -0.025 0.000 0.623 48 A CB -0.514 18.470 19.000 -0.028 0.000 0.818 48 A HN 0.493 nan 8.150 nan 0.000 0.443 49 R N -0.549 119.969 120.500 0.031 0.000 2.092 49 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 49 R C 2.337 178.684 176.300 0.077 0.000 1.119 49 R CA 1.452 57.578 56.100 0.043 0.000 0.970 49 R CB -0.256 30.057 30.300 0.023 0.000 0.864 49 R HN 0.618 nan 8.270 nan 0.000 0.440 50 K N 0.083 120.547 120.400 0.106 0.000 2.026 50 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 50 K C 1.625 178.362 176.600 0.229 0.000 1.048 50 K CA 1.439 57.817 56.287 0.151 0.000 0.929 50 K CB -0.073 32.534 32.500 0.177 0.000 0.713 50 K HN 0.081 nan 8.250 nan 0.000 0.439 51 Y N 0.967 121.279 120.300 0.019 0.000 2.314 51 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 51 Y C 1.972 177.896 175.900 0.040 0.000 1.129 51 Y CA 0.621 58.741 58.100 0.032 0.000 1.201 51 Y CB -0.053 38.418 38.460 0.018 0.000 0.999 51 Y HN 0.057 nan 8.280 nan 0.000 0.541 52 I N -0.502 120.172 120.570 0.173 0.000 2.353 52 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 52 I C 2.350 178.514 176.117 0.079 0.000 1.119 52 I CA 1.395 62.756 61.300 0.101 0.000 1.417 52 I CB -0.117 37.919 38.000 0.061 0.000 1.078 52 I HN 0.097 nan 8.210 nan 0.000 0.421 53 E N 1.158 121.396 120.200 0.063 0.000 2.072 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 53 E C 2.116 178.720 176.600 0.007 0.000 0.985 53 E CA 1.407 57.823 56.400 0.027 0.000 0.801 53 E CB -0.271 29.439 29.700 0.017 0.000 0.750 53 E HN 0.212 nan 8.360 nan 0.000 0.452 54 V N 0.999 120.924 119.914 0.018 0.000 2.287 54 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 54 V C 2.415 178.573 176.094 0.107 0.000 1.053 54 V CA 1.973 64.278 62.300 0.008 0.000 1.027 54 V CB -1.040 30.786 31.823 0.005 0.000 0.646 54 V HN 0.475 nan 8.190 nan 0.000 0.447 55 A N -0.140 122.791 122.820 0.184 0.000 2.019 55 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 55 A C 2.170 179.883 177.584 0.215 0.000 1.164 55 A CA 1.935 54.154 52.037 0.305 0.000 0.644 55 A CB -0.452 18.719 19.000 0.284 0.000 0.805 55 A HN 0.582 nan 8.150 nan 0.000 0.449 56 E N 0.686 120.941 120.200 0.092 0.000 2.106 56 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 56 E C 1.717 178.290 176.600 -0.046 0.000 0.984 56 E CA 1.580 58.001 56.400 0.036 0.000 0.806 56 E CB -0.324 29.384 29.700 0.013 0.000 0.750 56 E HN 0.586 nan 8.360 nan 0.000 0.458 57 K N -0.901 119.391 120.400 -0.180 0.000 2.442 57 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 57 K C 0.630 176.937 176.600 -0.488 0.000 1.042 57 K CA 0.692 56.757 56.287 -0.370 0.000 0.958 57 K CB -0.094 32.078 32.500 -0.546 0.000 0.766 57 K HN 0.225 nan 8.250 nan 0.000 0.474 58 F N 0.741 120.698 119.950 0.011 0.000 2.639 58 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 58 F C 0.031 175.832 175.800 0.002 0.000 1.097 58 F CA -0.577 57.424 58.000 0.003 0.000 1.294 58 F CB 0.211 39.213 39.000 0.004 0.000 1.027 58 F HN -0.015 nan 8.300 nan 0.000 0.550 59 N N 0.740 119.508 118.700 0.112 0.000 2.758 59 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 59 N C -0.345 175.218 175.510 0.089 0.000 1.076 59 N CA 0.671 53.768 53.050 0.078 0.000 0.696 59 N CB -1.476 37.044 38.487 0.055 0.000 0.979 59 N HN 0.133 nan 8.380 nan 0.000 0.550 60 S N 0.161 115.941 115.700 0.133 0.000 2.603 60 S HA 0.329 4.798 4.470 -0.000 0.000 0.268 60 S C 1.056 175.734 174.600 0.131 0.000 1.317 60 S CA -0.527 57.758 58.200 0.142 0.000 1.012 60 S CB 1.300 64.679 63.200 0.299 0.000 0.926 60 S HN 0.455 nan 8.310 nan 0.000 0.539 61 S N 1.003 116.782 115.700 0.131 0.000 2.600 61 S HA 0.205 4.675 4.470 -0.000 0.000 0.265 61 S C 0.852 175.530 174.600 0.130 0.000 1.325 61 S CA -0.447 57.820 58.200 0.111 0.000 1.002 61 S CB 0.357 63.619 63.200 0.104 0.000 0.921 61 S HN 0.660 nan 8.310 nan 0.000 0.554 62 E N 0.992 121.235 120.200 0.073 0.000 2.153 62 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 62 E C 1.973 178.583 176.600 0.017 0.000 0.988 62 E CA 1.670 58.094 56.400 0.039 0.000 0.811 62 E CB -0.905 28.799 29.700 0.007 0.000 0.746 62 E HN 0.835 nan 8.360 nan 0.000 0.466 63 T N -0.008 114.568 114.554 0.038 0.000 2.746 63 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 63 T C 1.564 176.329 174.700 0.107 0.000 1.039 63 T CA 1.161 63.255 62.100 -0.011 0.000 1.142 63 T CB -0.448 68.460 68.868 0.068 0.000 0.866 63 T HN 0.190 nan 8.240 nan 0.000 0.444 64 F N 2.009 122.036 119.950 0.128 0.000 2.206 64 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 64 F C 2.086 177.978 175.800 0.154 0.000 1.090 64 F CA 0.878 59.017 58.000 0.232 0.000 1.323 64 F CB -0.165 38.922 39.000 0.144 0.000 1.028 64 F HN -0.025 nan 8.300 nan 0.000 0.492 65 K N -0.018 120.453 120.400 0.118 0.000 2.097 65 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 65 K C 1.712 178.260 176.600 -0.086 0.000 1.049 65 K CA 1.601 57.895 56.287 0.013 0.000 0.933 65 K CB -0.293 32.242 32.500 0.058 0.000 0.717 65 K HN 0.198 nan 8.250 nan 0.000 0.442 66 D N 0.356 120.671 120.400 -0.142 0.000 2.097 66 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 66 D C 1.728 177.863 176.300 -0.275 0.000 0.989 66 D CA 1.100 54.951 54.000 -0.248 0.000 0.827 66 D CB -0.225 40.336 40.800 -0.399 0.000 0.966 66 D HN 0.044 nan 8.370 nan 0.000 0.456 67 F N 0.945 120.762 119.950 -0.221 0.000 2.126 67 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 67 F C 2.445 178.086 175.800 -0.266 0.000 1.096 67 F CA 0.544 58.392 58.000 -0.253 0.000 1.255 67 F CB -0.559 38.261 39.000 -0.301 0.000 0.997 67 F HN -0.031 nan 8.300 nan 0.000 0.479 68 I N -0.590 119.879 120.570 -0.168 0.000 2.226 68 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 68 I C 2.721 178.809 176.117 -0.048 0.000 1.100 68 I CA 1.477 62.696 61.300 -0.135 0.000 1.374 68 I CB -1.118 36.798 38.000 -0.140 0.000 1.057 68 I HN 0.196 nan 8.210 nan 0.000 0.413 69 G N 1.078 109.844 108.800 -0.057 0.000 2.418 69 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 69 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 69 G C 1.687 176.561 174.900 -0.043 0.000 1.158 69 G CA 0.540 45.613 45.100 -0.045 0.000 0.771 69 G HN 0.320 nan 8.290 nan 0.000 0.545 70 I N 0.026 120.570 120.570 -0.044 0.000 2.286 70 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 70 I C 2.838 178.954 176.117 -0.001 0.000 1.115 70 I CA 1.218 62.508 61.300 -0.016 0.000 1.392 70 I CB -0.134 37.868 38.000 0.004 0.000 1.065 70 I HN 0.171 nan 8.210 nan 0.000 0.418 71 Q N 0.923 120.720 119.800 -0.004 0.000 2.084 71 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 71 Q C 2.092 178.069 176.000 -0.038 0.000 0.978 71 Q CA 1.686 57.483 55.803 -0.009 0.000 0.844 71 Q CB -0.031 28.701 28.738 -0.009 0.000 0.898 71 Q HN 0.356 nan 8.270 nan 0.000 0.426 72 I N 0.375 120.906 120.570 -0.065 0.000 2.252 72 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 72 I C 2.259 178.338 176.117 -0.064 0.000 1.102 72 I CA 1.930 63.166 61.300 -0.107 0.000 1.385 72 I CB -1.930 35.982 38.000 -0.146 0.000 1.064 72 I HN 0.422 nan 8.210 nan 0.000 0.414 73 T N -0.787 113.746 114.554 -0.036 0.000 2.833 73 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 73 T C 2.031 176.729 174.700 -0.004 0.000 1.054 73 T CA 1.070 63.162 62.100 -0.013 0.000 1.135 73 T CB -0.383 68.486 68.868 0.003 0.000 0.869 73 T HN 0.311 nan 8.240 nan 0.000 0.466 74 R N 1.018 121.517 120.500 -0.003 0.000 2.115 74 R HA 0.277 4.617 4.340 -0.000 0.000 0.226 74 R C 3.003 179.302 176.300 -0.001 0.000 1.100 74 R CA 1.037 57.142 56.100 0.007 0.000 0.980 74 R CB -0.559 29.749 30.300 0.013 0.000 0.875 74 R HN 0.538 nan 8.270 nan 0.000 0.445 75 A N 1.694 124.502 122.820 -0.020 0.000 1.898 75 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 75 A C 1.686 179.257 177.584 -0.021 0.000 1.181 75 A CA 1.374 53.395 52.037 -0.026 0.000 0.620 75 A CB -0.374 18.593 19.000 -0.055 0.000 0.819 75 A HN 0.221 nan 8.150 nan 0.000 0.442 76 N N 0.753 119.440 118.700 -0.022 0.000 2.166 76 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 76 N C 1.187 176.699 175.510 0.004 0.000 1.019 76 N CA 1.010 54.053 53.050 -0.011 0.000 0.856 76 N CB -0.831 37.651 38.487 -0.008 0.000 0.993 76 N HN 0.524 nan 8.380 nan 0.000 0.426 80 L N 0.973 122.186 121.223 -0.016 0.000 2.056 80 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 80 L C 2.381 179.234 176.870 -0.028 0.000 1.078 80 L CA 1.807 56.629 54.840 -0.031 0.000 0.749 80 L CB -0.028 42.023 42.059 -0.014 0.000 0.901 80 L HN 0.290 nan 8.230 nan 0.000 0.433 81 I N -0.105 120.463 120.570 -0.003 0.000 2.208 81 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 81 I C 2.765 178.876 176.117 -0.009 0.000 1.097 81 I CA 1.195 62.500 61.300 0.008 0.000 1.363 81 I CB -0.444 37.571 38.000 0.026 0.000 1.051 81 I HN 0.280 nan 8.210 nan 0.000 0.413 82 A N 0.791 123.600 122.820 -0.017 0.000 1.877 82 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 82 A C 2.566 180.125 177.584 -0.042 0.000 1.186 82 A CA 1.952 53.975 52.037 -0.025 0.000 0.620 82 A CB -0.887 18.099 19.000 -0.024 0.000 0.822 82 A HN 0.439 nan 8.150 nan 0.000 0.443 83 A N -0.320 122.461 122.820 -0.066 0.000 1.908 83 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 83 A C 2.046 179.565 177.584 -0.108 0.000 1.181 83 A CA 1.545 53.513 52.037 -0.114 0.000 0.627 83 A CB -0.623 18.282 19.000 -0.159 0.000 0.818 83 A HN 0.487 nan 8.150 nan 0.000 0.445 84 L N -1.748 119.433 121.223 -0.071 0.000 2.551 84 L HA -0.053 4.287 4.340 -0.000 0.000 0.228 84 L C 1.392 178.255 176.870 -0.011 0.000 1.153 84 L CA 0.337 55.153 54.840 -0.042 0.000 0.851 84 L CB -0.436 41.611 42.059 -0.020 0.000 0.959 84 L HN 0.428 nan 8.230 nan 0.000 0.451 85 R N -0.142 120.350 120.500 -0.014 0.000 3.750 85 R HA -0.357 3.983 4.340 -0.000 0.000 0.495 85 R C 1.794 178.098 176.300 0.005 0.000 0.241 85 R CA 1.988 58.087 56.100 -0.002 0.000 1.551 85 R CB -1.300 29.005 30.300 0.008 0.000 0.956 85 R HN 0.289 nan 8.270 nan 0.000 0.584 86 E N 1.160 121.366 120.200 0.010 0.000 2.401 86 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 86 E C 1.592 178.204 176.600 0.021 0.000 1.023 86 E CA 1.833 58.240 56.400 0.011 0.000 0.859 86 E CB -0.263 29.443 29.700 0.010 0.000 0.780 86 E HN 0.331 nan 8.360 nan 0.000 0.523 87 K N -0.132 120.284 120.400 0.027 0.000 2.444 87 K HA 0.355 4.675 4.320 -0.000 0.000 0.193 87 K C 0.521 177.153 176.600 0.053 0.000 1.024 87 K CA 0.685 56.995 56.287 0.038 0.000 1.077 87 K CB 0.073 32.594 32.500 0.036 0.000 0.833 87 K HN 0.406 nan 8.250 nan 0.000 0.517 88 A N -0.292 122.559 122.820 0.052 0.000 2.294 88 A HA 0.395 4.715 4.320 -0.000 0.000 0.330 88 A C -1.258 176.399 177.584 0.121 0.000 1.133 88 A CA -0.634 51.454 52.037 0.085 0.000 0.836 88 A CB 0.130 19.167 19.000 0.062 0.000 1.190 88 A HN 0.256 nan 8.150 nan 0.000 0.492 89 Y N 1.869 122.183 120.300 0.022 0.000 2.465 89 Y HA 0.304 4.854 4.550 -0.000 0.000 0.331 89 Y C -1.600 174.313 175.900 0.022 0.000 1.102 89 Y CA -1.279 56.837 58.100 0.026 0.000 1.358 89 Y CB 0.888 39.371 38.460 0.038 0.000 1.213 89 Y HN 0.529 nan 8.280 nan 0.000 0.525 90 P HA -0.159 nan 4.420 nan 0.000 0.220 90 P C -0.443 176.823 177.300 -0.055 0.000 1.144 90 P CA 1.145 64.174 63.100 -0.118 0.000 0.800 90 P CB 0.243 31.838 31.700 -0.175 0.000 0.772 91 V N -1.353 118.547 119.914 -0.024 0.000 3.074 91 V HA 0.298 4.418 4.120 -0.000 0.000 0.314 91 V C -0.570 175.625 176.094 0.170 0.000 1.117 91 V CA -1.385 60.953 62.300 0.063 0.000 1.014 91 V CB 2.490 34.338 31.823 0.042 0.000 1.057 91 V HN -0.423 nan 8.190 nan 0.000 0.438 92 V N 4.871 124.854 119.914 0.115 0.000 2.529 92 V HA 0.171 4.291 4.120 -0.000 0.000 0.292 92 V C 0.257 176.426 176.094 0.125 0.000 1.028 92 V CA -0.043 62.321 62.300 0.107 0.000 1.074 92 V CB 0.946 32.808 31.823 0.064 0.000 0.958 92 V HN 0.591 nan 8.190 nan 0.000 0.481 93 V N 5.223 125.202 119.914 0.109 0.000 2.530 93 V HA 0.205 4.325 4.120 -0.000 0.000 0.282 93 V C 0.878 176.980 176.094 0.014 0.000 1.048 93 V CA 0.012 62.349 62.300 0.062 0.000 0.997 93 V CB 1.145 32.967 31.823 -0.001 0.000 0.987 93 V HN 1.028 nan 8.190 nan 0.000 0.477 94 E N 1.483 121.680 120.200 -0.006 0.000 2.541 94 E HA 0.172 4.522 4.350 -0.000 0.000 0.219 94 E C -0.706 175.793 176.600 -0.168 0.000 0.922 94 E CA -0.049 56.319 56.400 -0.054 0.000 1.095 94 E CB 0.816 30.516 29.700 -0.000 0.000 1.112 94 E HN 0.840 nan 8.360 nan 0.000 0.516 95 D N -1.140 119.161 120.400 -0.164 0.000 2.419 95 D HA 0.233 4.873 4.640 -0.000 0.000 0.234 95 D C -0.039 176.027 176.300 -0.389 0.000 1.014 95 D CA -0.654 53.172 54.000 -0.290 0.000 0.919 95 D CB 0.917 41.756 40.800 0.064 0.000 1.366 95 D HN -0.199 nan 8.370 nan 0.000 0.490 96 F N -0.378 119.206 119.950 -0.610 0.000 2.293 96 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 96 F C 1.475 176.860 175.800 -0.692 0.000 1.089 96 F CA 0.141 57.607 58.000 -0.890 0.000 1.377 96 F CB -0.581 37.400 39.000 -1.699 0.000 1.051 96 F HN 0.508 nan 8.300 nan 0.000 0.511 97 W N 0.539 121.748 121.300 -0.151 0.000 2.363 97 W HA -0.111 4.549 4.660 -0.000 0.000 0.296 97 W C 2.374 179.032 176.519 0.232 0.000 1.212 97 W CA 1.153 58.573 57.345 0.125 0.000 1.260 97 W CB -1.079 28.417 29.460 0.061 0.000 1.131 97 W HN 0.069 nan 8.180 nan 0.000 0.530 98 E N 0.970 121.357 120.200 0.312 0.000 2.150 98 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 98 E C 2.304 178.904 176.600 -0.000 0.000 0.985 98 E CA 1.471 57.967 56.400 0.159 0.000 0.814 98 E CB -0.272 29.479 29.700 0.085 0.000 0.752 98 E HN 0.149 nan 8.360 nan 0.000 0.466 99 A N 0.540 123.386 122.820 0.043 0.000 1.902 99 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 99 A C 1.926 179.575 177.584 0.108 0.000 1.181 99 A CA 1.362 53.403 52.037 0.007 0.000 0.623 99 A CB -1.227 17.830 19.000 0.094 0.000 0.818 99 A HN 0.696 nan 8.150 nan 0.000 0.443 100 W N 0.953 122.324 121.300 0.118 0.000 2.335 100 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 100 W C 2.075 178.653 176.519 0.098 0.000 1.213 100 W CA 2.292 59.744 57.345 0.177 0.000 1.274 100 W CB -0.076 29.598 29.460 0.355 0.000 1.148 100 W HN 0.249 nan 8.180 nan 0.000 0.498 101 K N -0.008 120.576 120.400 0.308 0.000 2.009 101 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 101 K C 2.335 178.864 176.600 -0.117 0.000 1.049 101 K CA 1.796 58.127 56.287 0.074 0.000 0.929 101 K CB -0.850 31.802 32.500 0.254 0.000 0.714 101 K HN 0.211 nan 8.250 nan 0.000 0.440 102 A N 1.081 123.777 122.820 -0.206 0.000 1.903 102 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 102 A C 2.402 179.930 177.584 -0.092 0.000 1.191 102 A CA 2.006 53.925 52.037 -0.197 0.000 0.638 102 A CB -0.966 17.751 19.000 -0.471 0.000 0.823 102 A HN 0.112 nan 8.150 nan 0.000 0.451 103 V N 0.088 119.910 119.914 -0.154 0.000 2.407 103 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 103 V C 2.656 178.612 176.094 -0.231 0.000 1.055 103 V CA 2.045 64.251 62.300 -0.157 0.000 1.049 103 V CB -0.772 30.952 31.823 -0.166 0.000 0.662 103 V HN 0.572 nan 8.190 nan 0.000 0.455 104 Q N -0.412 119.145 119.800 -0.405 0.000 2.226 104 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 104 Q C 1.899 177.794 176.000 -0.175 0.000 0.975 104 Q CA 1.206 56.769 55.803 -0.400 0.000 0.866 104 Q CB -0.251 28.106 28.738 -0.634 0.000 0.915 104 Q HN 0.536 nan 8.270 nan 0.000 0.440 105 L N 0.651 121.817 121.223 -0.095 0.000 2.629 105 L HA 0.067 4.407 4.340 -0.000 0.000 0.230 105 L C 0.013 176.886 176.870 0.005 0.000 1.151 105 L CA -0.137 54.697 54.840 -0.010 0.000 0.924 105 L CB 0.168 42.268 42.059 0.068 0.000 1.137 105 L HN 0.004 nan 8.230 nan 0.000 0.457 106 K N -0.220 120.168 120.400 -0.020 0.000 3.069 106 K HA -0.147 4.173 4.320 -0.000 0.000 0.267 106 K C -0.332 176.288 176.600 0.034 0.000 1.082 106 K CA 0.861 57.149 56.287 0.002 0.000 0.782 106 K CB -1.448 31.054 32.500 0.003 0.000 1.230 106 K HN 0.209 nan 8.250 nan 0.000 0.488 107 K N 0.159 120.591 120.400 0.054 0.000 2.281 107 K HA 0.518 4.838 4.320 -0.000 0.000 0.242 107 K C 0.619 177.274 176.600 0.091 0.000 0.971 107 K CA -0.867 55.479 56.287 0.098 0.000 0.834 107 K CB 1.366 33.976 32.500 0.185 0.000 1.181 107 K HN 0.025 nan 8.250 nan 0.000 0.435 108 I N 4.619 125.251 120.570 0.103 0.000 2.304 108 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 108 I C -1.987 174.195 176.117 0.108 0.000 1.018 108 I CA -1.877 59.478 61.300 0.091 0.000 1.260 108 I CB 1.478 39.525 38.000 0.079 0.000 1.390 108 I HN 0.124 nan 8.210 nan 0.000 0.475 109 P HA 0.308 nan 4.420 nan 0.000 0.290 109 P C -0.672 176.670 177.300 0.071 0.000 1.276 109 P CA -0.197 62.925 63.100 0.037 0.000 0.808 109 P CB 2.195 33.837 31.700 -0.095 0.000 0.966 113 G N -1.355 107.466 108.800 0.034 0.000 2.651 113 G HA2 0.505 4.465 3.960 -0.000 0.000 0.260 113 G HA3 0.505 4.465 3.960 -0.000 0.000 0.260 113 G C 0.978 175.903 174.900 0.042 0.000 1.216 113 G CA 1.484 46.612 45.100 0.047 0.000 0.913 113 G HN 1.516 nan 8.290 nan 0.000 0.535 114 T N -3.550 111.050 114.554 0.075 0.000 3.361 114 T HA 0.274 4.624 4.350 -0.000 0.000 0.241 114 T C 0.361 175.163 174.700 0.170 0.000 0.998 114 T CA 0.256 62.397 62.100 0.069 0.000 1.215 114 T CB 0.315 69.175 68.868 -0.013 0.000 1.196 114 T HN 0.520 nan 8.240 nan 0.000 0.376 115 H N 1.195 120.254 119.070 -0.019 0.000 2.946 115 H HA 0.697 5.253 4.556 -0.000 0.000 0.365 115 H C -2.928 172.135 175.328 -0.442 0.000 1.197 115 H CA -1.761 54.196 56.048 -0.151 0.000 1.131 115 H CB 2.080 31.813 29.762 -0.048 0.000 1.849 115 H HN 0.138 nan 8.280 nan 0.000 0.555 116 P HA 0.241 nan 4.420 nan 0.000 0.274 116 P C 0.250 177.215 177.300 -0.558 0.000 1.246 116 P CA 1.086 63.781 63.100 -0.675 0.000 0.795 116 P CB 0.669 31.899 31.700 -0.784 0.000 1.006 117 G N -0.889 107.655 108.800 -0.428 0.000 2.195 117 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.224 117 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.224 117 G C 0.216 175.017 174.900 -0.165 0.000 0.990 117 G CA 0.303 45.250 45.100 -0.254 0.000 0.639 117 G HN 0.943 nan 8.290 nan 0.000 0.514 118 H N -1.733 117.311 119.070 -0.044 0.000 3.234 118 H HA 0.764 5.320 4.556 -0.000 0.000 0.280 118 H C 0.183 175.493 175.328 -0.030 0.000 1.601 118 H CA 0.138 56.172 56.048 -0.024 0.000 1.198 118 H CB 0.729 30.489 29.762 -0.003 0.000 1.840 118 H HN 0.679 nan 8.280 nan 0.000 0.681 119 T N -2.612 112.108 114.554 0.277 0.000 2.718 119 T HA 0.219 4.569 4.350 -0.000 0.000 0.267 119 T C 1.181 175.989 174.700 0.179 0.000 0.957 119 T CA 0.076 62.270 62.100 0.157 0.000 1.025 119 T CB 1.066 69.979 68.868 0.075 0.000 1.355 119 T HN 0.755 nan 8.240 nan 0.000 0.572 120 T N -1.637 112.974 114.554 0.095 0.000 2.995 120 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 120 T C 1.195 175.922 174.700 0.045 0.000 1.091 120 T CA 1.026 63.171 62.100 0.074 0.000 1.128 120 T CB -0.681 68.221 68.868 0.056 0.000 0.891 120 T HN 0.529 nan 8.240 nan 0.000 0.492 121 D N 2.187 122.607 120.400 0.033 0.000 2.123 121 D HA -0.013 4.627 4.640 -0.000 0.000 0.196 121 D C 2.429 178.714 176.300 -0.025 0.000 0.992 121 D CA 1.544 55.548 54.000 0.008 0.000 0.833 121 D CB -0.582 40.222 40.800 0.008 0.000 0.954 121 D HN 0.569 nan 8.370 nan 0.000 0.455 122 A N 0.508 123.294 122.820 -0.057 0.000 1.930 122 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 122 A C 2.539 180.037 177.584 -0.143 0.000 1.175 122 A CA 1.049 52.991 52.037 -0.159 0.000 0.627 122 A CB -0.667 18.117 19.000 -0.360 0.000 0.815 122 A HN 0.141 nan 8.150 nan 0.000 0.443 123 V N -0.067 119.804 119.914 -0.071 0.000 2.332 123 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 123 V C 3.034 179.179 176.094 0.085 0.000 1.055 123 V CA 2.019 64.367 62.300 0.079 0.000 1.038 123 V CB -1.206 30.685 31.823 0.113 0.000 0.651 123 V HN 0.610 nan 8.190 nan 0.000 0.450 124 A N -0.284 122.552 122.820 0.025 0.000 1.930 124 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 124 A C 2.390 179.931 177.584 -0.071 0.000 1.175 124 A CA 1.884 53.919 52.037 -0.003 0.000 0.627 124 A CB -0.621 18.382 19.000 0.004 0.000 0.815 124 A HN 0.556 nan 8.150 nan 0.000 0.443 125 A N -0.186 122.583 122.820 -0.084 0.000 1.872 125 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 125 A C 2.144 179.626 177.584 -0.171 0.000 1.187 125 A CA 1.331 53.301 52.037 -0.111 0.000 0.614 125 A CB -0.589 18.356 19.000 -0.092 0.000 0.826 125 A HN 0.443 nan 8.150 nan 0.000 0.442 126 L N -0.597 120.501 121.223 -0.208 0.000 2.046 126 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 126 L C 2.608 179.060 176.870 -0.697 0.000 1.077 126 L CA 1.070 55.691 54.840 -0.364 0.000 0.747 126 L CB -0.436 41.474 42.059 -0.248 0.000 0.896 126 L HN 0.442 nan 8.230 nan 0.000 0.432 127 L N -0.349 120.461 121.223 -0.689 0.000 2.046 127 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 127 L C 2.734 179.453 176.870 -0.252 0.000 1.077 127 L CA 1.545 56.014 54.840 -0.617 0.000 0.747 127 L CB -0.343 41.621 42.059 -0.159 0.000 0.896 127 L HN 0.273 nan 8.230 nan 0.000 0.432 128 A N -0.529 122.181 122.820 -0.184 0.000 1.902 128 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 128 A C 2.159 179.670 177.584 -0.121 0.000 1.181 128 A CA 1.773 53.736 52.037 -0.123 0.000 0.623 128 A CB -0.548 18.381 19.000 -0.120 0.000 0.818 128 A HN 0.549 nan 8.150 nan 0.000 0.443 129 E N -1.258 118.852 120.200 -0.151 0.000 2.031 129 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 129 E C 1.792 178.317 176.600 -0.125 0.000 0.994 129 E CA 1.405 57.726 56.400 -0.132 0.000 0.800 129 E CB -0.279 29.336 29.700 -0.141 0.000 0.752 129 E HN 0.576 nan 8.360 nan 0.000 0.447 130 F N 1.218 120.960 119.950 -0.347 0.000 2.065 130 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 130 F C 1.855 177.550 175.800 -0.174 0.000 1.112 130 F CA 1.519 59.319 58.000 -0.332 0.000 1.212 130 F CB -0.104 38.554 39.000 -0.569 0.000 0.975 130 F HN 0.006 nan 8.300 nan 0.000 0.476 131 L N 0.097 121.304 121.223 -0.026 0.000 2.610 131 L HA -0.028 4.312 4.340 -0.000 0.000 0.232 131 L C 0.770 177.600 176.870 -0.067 0.000 1.149 131 L CA 0.467 55.298 54.840 -0.016 0.000 0.872 131 L CB -0.739 41.377 42.059 0.095 0.000 0.992 131 L HN 0.139 nan 8.230 nan 0.000 0.447 132 K N 0.096 120.433 120.400 -0.104 0.000 3.096 132 K HA -0.186 4.134 4.320 -0.000 0.000 0.266 132 K C 0.444 177.009 176.600 -0.059 0.000 1.043 132 K CA 0.247 56.482 56.287 -0.086 0.000 0.758 132 K CB -1.378 31.070 32.500 -0.087 0.000 1.260 132 K HN 0.409 nan 8.250 nan 0.000 0.481 133 A N 0.668 123.452 122.820 -0.060 0.000 2.466 133 A HA 0.008 4.328 4.320 -0.000 0.000 0.238 133 A C 1.085 178.631 177.584 -0.064 0.000 1.074 133 A CA 0.222 52.224 52.037 -0.058 0.000 0.774 133 A CB 0.261 19.213 19.000 -0.079 0.000 1.015 133 A HN 0.318 nan 8.150 nan 0.000 0.498 134 D N -0.761 119.603 120.400 -0.059 0.000 2.305 134 D HA 0.142 4.782 4.640 -0.000 0.000 0.206 134 D C -0.154 176.098 176.300 -0.080 0.000 0.974 134 D CA 0.978 54.944 54.000 -0.056 0.000 0.871 134 D CB 0.227 41.007 40.800 -0.033 0.000 0.947 134 D HN 0.298 nan 8.370 nan 0.000 0.516 135 L N 0.540 121.693 121.223 -0.118 0.000 2.505 135 L HA 0.378 4.718 4.340 -0.000 0.000 0.259 135 L C -2.145 174.592 176.870 -0.221 0.000 0.952 135 L CA -0.960 53.786 54.840 -0.157 0.000 0.840 135 L CB 2.312 44.267 42.059 -0.173 0.000 1.358 135 L HN -0.242 nan 8.230 nan 0.000 0.409 136 L N 5.558 126.663 121.223 -0.197 0.000 2.319 136 L HA 0.740 5.080 4.340 -0.000 0.000 0.281 136 L C -1.389 175.350 176.870 -0.218 0.000 1.005 136 L CA -0.309 54.404 54.840 -0.212 0.000 0.828 136 L CB 1.681 43.658 42.059 -0.137 0.000 1.227 136 L HN 0.380 nan 8.230 nan 0.000 0.415 137 V N 6.149 125.880 119.914 -0.305 0.000 2.347 137 V HA 0.427 4.547 4.120 -0.000 0.000 0.280 137 V C -0.188 175.887 176.094 -0.032 0.000 1.021 137 V CA -0.653 61.537 62.300 -0.183 0.000 0.847 137 V CB 1.552 33.256 31.823 -0.199 0.000 0.990 137 V HN 0.512 nan 8.190 nan 0.000 0.444 138 V N 7.027 126.932 119.914 -0.015 0.000 2.333 138 V HA 0.442 4.562 4.120 -0.000 0.000 0.274 138 V C 0.013 176.137 176.094 0.049 0.000 1.028 138 V CA -0.261 62.053 62.300 0.023 0.000 0.851 138 V CB 1.288 33.111 31.823 -0.000 0.000 1.000 138 V HN 0.667 nan 8.190 nan 0.000 0.456 139 I N 4.853 125.477 120.570 0.090 0.000 2.312 139 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 139 I C 0.385 176.531 176.117 0.048 0.000 1.008 139 I CA 0.286 61.642 61.300 0.092 0.000 1.226 139 I CB 1.646 39.745 38.000 0.165 0.000 1.371 139 I HN 0.645 nan 8.210 nan 0.000 0.468 140 T N 2.663 117.226 114.554 0.016 0.000 2.645 140 T HA 0.252 4.602 4.350 -0.000 0.000 0.273 140 T C 0.755 175.429 174.700 -0.044 0.000 0.960 140 T CA -0.508 61.584 62.100 -0.013 0.000 1.051 140 T CB 1.120 69.989 68.868 0.002 0.000 1.366 140 T HN 0.685 nan 8.240 nan 0.000 0.536 141 N N -0.032 118.638 118.700 -0.049 0.000 2.463 141 N HA 0.086 4.826 4.740 -0.000 0.000 0.181 141 N C 0.618 176.101 175.510 -0.046 0.000 1.078 141 N CA 0.398 53.409 53.050 -0.065 0.000 0.902 141 N CB -0.402 38.045 38.487 -0.066 0.000 0.970 141 N HN 0.399 nan 8.380 nan 0.000 0.451 142 V N -1.954 117.948 119.914 -0.019 0.000 3.093 142 V HA 0.374 4.494 4.120 -0.000 0.000 0.320 142 V C 0.334 176.467 176.094 0.064 0.000 1.093 142 V CA -0.903 61.397 62.300 0.000 0.000 1.016 142 V CB 1.615 33.432 31.823 -0.010 0.000 1.096 142 V HN 0.120 nan 8.190 nan 0.000 0.452 143 D N -0.354 120.127 120.400 0.136 0.000 2.328 143 D HA 0.430 5.070 4.640 -0.000 0.000 0.221 143 D C 0.539 176.947 176.300 0.180 0.000 1.072 143 D CA 0.840 54.930 54.000 0.150 0.000 0.850 143 D CB 0.635 41.526 40.800 0.151 0.000 0.922 143 D HN 1.244 nan 8.370 nan 0.000 0.516 144 G N -1.011 107.933 108.800 0.241 0.000 2.315 144 G HA2 0.320 4.280 3.960 -0.000 0.000 0.294 144 G HA3 0.320 4.280 3.960 -0.000 0.000 0.294 144 G C -1.798 173.246 174.900 0.241 0.000 1.300 144 G CA -0.620 44.579 45.100 0.166 0.000 0.843 144 G HN 0.032 nan 8.290 nan 0.000 0.527 145 V N 0.802 120.786 119.914 0.115 0.000 2.465 145 V HA 0.592 4.712 4.120 -0.000 0.000 0.279 145 V C -0.632 175.535 176.094 0.123 0.000 1.045 145 V CA -0.387 62.001 62.300 0.146 0.000 0.938 145 V CB 0.600 32.458 31.823 0.060 0.000 0.986 145 V HN 0.552 nan 8.190 nan 0.000 0.467 146 Y N 1.593 121.897 120.300 0.006 0.000 2.602 146 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 146 Y C 1.808 177.711 175.900 0.004 0.000 1.114 146 Y CA -0.602 57.502 58.100 0.006 0.000 1.182 146 Y CB 1.522 39.985 38.460 0.004 0.000 1.305 146 Y HN 0.727 nan 8.280 nan 0.000 0.502 147 T N -1.611 113.036 114.554 0.156 0.000 3.007 147 T HA 0.367 4.716 4.350 -0.000 0.000 0.270 147 T C 0.477 175.230 174.700 0.088 0.000 1.107 147 T CA 0.947 63.099 62.100 0.087 0.000 1.118 147 T CB -0.245 68.659 68.868 0.059 0.000 0.889 147 T HN 0.666 nan 8.240 nan 0.000 0.506 148 A N 0.502 123.395 122.820 0.121 0.000 2.581 148 A HA 0.536 4.856 4.320 -0.000 0.000 0.290 148 A C -1.464 176.144 177.584 0.041 0.000 1.119 148 A CA -0.783 51.294 52.037 0.066 0.000 0.670 148 A CB 0.633 19.660 19.000 0.044 0.000 1.280 148 A HN 0.103 nan 8.150 nan 0.000 0.425 149 D N 0.975 121.371 120.400 -0.007 0.000 2.383 149 D HA 0.223 4.863 4.640 -0.000 0.000 0.275 149 D C -1.490 174.732 176.300 -0.130 0.000 1.344 149 D CA -1.266 52.698 54.000 -0.060 0.000 0.984 149 D CB 0.731 41.504 40.800 -0.045 0.000 1.104 149 D HN 0.094 nan 8.370 nan 0.000 0.524 150 P HA -0.152 nan 4.420 nan 0.000 0.218 150 P C 0.557 177.699 177.300 -0.263 0.000 1.146 150 P CA 1.311 64.127 63.100 -0.474 0.000 0.813 150 P CB 0.191 31.262 31.700 -1.050 0.000 0.778 151 K N -1.456 118.833 120.400 -0.186 0.000 2.404 151 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 151 K C 1.707 178.260 176.600 -0.079 0.000 1.023 151 K CA 0.275 56.491 56.287 -0.119 0.000 1.094 151 K CB 0.294 32.734 32.500 -0.100 0.000 0.841 151 K HN 0.025 nan 8.250 nan 0.000 0.523 152 K N 0.469 120.825 120.400 -0.074 0.000 2.431 152 K HA 0.032 4.352 4.320 -0.000 0.000 0.213 152 K C -0.216 176.363 176.600 -0.036 0.000 1.258 152 K CA 0.216 56.476 56.287 -0.046 0.000 0.845 152 K CB 0.431 32.908 32.500 -0.038 0.000 1.498 152 K HN -0.038 nan 8.250 nan 0.000 0.451 153 D N 2.242 122.622 120.400 -0.034 0.000 2.343 153 D HA 0.096 4.736 4.640 -0.000 0.000 0.255 153 D C -1.965 174.329 176.300 -0.011 0.000 1.187 153 D CA -1.600 52.390 54.000 -0.016 0.000 0.875 153 D CB 1.802 42.600 40.800 -0.004 0.000 1.136 153 D HN -0.030 nan 8.370 nan 0.000 0.469 154 P HA -0.047 nan 4.420 nan 0.000 0.223 154 P C 1.099 178.413 177.300 0.023 0.000 1.151 154 P CA 0.984 64.088 63.100 0.006 0.000 0.787 154 P CB 0.249 31.952 31.700 0.005 0.000 0.788 155 T N -4.095 110.474 114.554 0.026 0.000 3.081 155 T HA 0.327 4.677 4.350 -0.000 0.000 0.250 155 T C 0.968 175.705 174.700 0.063 0.000 1.100 155 T CA -0.172 61.951 62.100 0.037 0.000 1.038 155 T CB -0.691 68.193 68.868 0.027 0.000 0.962 155 T HN 0.019 nan 8.240 nan 0.000 0.516 156 A N 1.448 124.314 122.820 0.076 0.000 2.566 156 A HA 0.515 4.835 4.320 -0.000 0.000 0.245 156 A C 0.575 178.307 177.584 0.247 0.000 1.056 156 A CA 0.163 52.287 52.037 0.145 0.000 0.757 156 A CB -0.590 18.472 19.000 0.104 0.000 0.979 156 A HN 0.914 nan 8.150 nan 0.000 0.508 157 K N 2.928 123.450 120.400 0.204 0.000 2.259 157 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 157 K C -0.188 176.343 176.600 -0.114 0.000 0.936 157 K CA -0.582 55.760 56.287 0.093 0.000 0.810 157 K CB 0.983 33.497 32.500 0.023 0.000 1.143 157 K HN 0.937 nan 8.250 nan 0.000 0.427 158 K N 2.223 122.338 120.400 -0.475 0.000 2.368 158 K HA 0.310 4.630 4.320 -0.000 0.000 0.282 158 K C -0.699 175.690 176.600 -0.353 0.000 1.035 158 K CA -0.220 55.555 56.287 -0.853 0.000 0.973 158 K CB 0.103 32.041 32.500 -0.936 0.000 0.957 158 K HN 0.607 nan 8.250 nan 0.000 0.474 159 I N 5.411 125.824 120.570 -0.262 0.000 2.297 159 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 159 I C 0.953 177.008 176.117 -0.105 0.000 1.033 159 I CA -0.452 60.772 61.300 -0.126 0.000 1.253 159 I CB 1.379 39.339 38.000 -0.067 0.000 1.396 159 I HN 0.665 nan 8.210 nan 0.000 0.476 160 K N 5.529 125.879 120.400 -0.083 0.000 2.103 160 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 160 K C 0.124 176.711 176.600 -0.022 0.000 1.052 160 K CA 1.609 57.864 56.287 -0.054 0.000 0.945 160 K CB 0.277 32.742 32.500 -0.059 0.000 0.722 160 K HN 0.493 nan 8.250 nan 0.000 0.443 164 P HA -0.302 nan 4.420 nan 0.000 0.216 164 P C 0.834 178.129 177.300 -0.009 0.000 1.154 164 P CA 1.601 64.693 63.100 -0.013 0.000 0.865 164 P CB 0.205 31.895 31.700 -0.017 0.000 0.789 165 E N 0.187 120.382 120.200 -0.009 0.000 2.118 165 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 165 E C 2.011 178.609 176.600 -0.004 0.000 0.992 165 E CA 1.449 57.845 56.400 -0.006 0.000 0.804 165 E CB -1.061 28.635 29.700 -0.006 0.000 0.741 165 E HN 0.472 nan 8.360 nan 0.000 0.458 166 E N 0.699 120.897 120.200 -0.004 0.000 2.072 166 E HA -0.128 4.221 4.350 -0.000 0.000 0.190 166 E C 2.222 178.823 176.600 0.001 0.000 0.982 166 E CA 0.423 56.822 56.400 -0.002 0.000 0.803 166 E CB -0.056 29.642 29.700 -0.003 0.000 0.755 166 E HN 0.165 nan 8.360 nan 0.000 0.453 167 L N 0.792 122.015 121.223 -0.000 0.000 2.042 167 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 167 L C 2.131 179.003 176.870 0.004 0.000 1.076 167 L CA 1.329 56.171 54.840 0.003 0.000 0.749 167 L CB -0.573 41.486 42.059 -0.001 0.000 0.893 167 L HN 0.250 nan 8.230 nan 0.000 0.432 168 L N -0.134 121.089 121.223 0.001 0.000 2.079 168 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 168 L C 2.523 179.395 176.870 0.004 0.000 1.081 168 L CA 1.805 56.645 54.840 0.001 0.000 0.752 168 L CB -0.889 41.169 42.059 -0.001 0.000 0.896 168 L HN 0.441 nan 8.230 nan 0.000 0.433 169 E N -0.840 119.362 120.200 0.004 0.000 2.106 169 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 169 E C 2.204 178.810 176.600 0.009 0.000 0.984 169 E CA 1.248 57.651 56.400 0.006 0.000 0.806 169 E CB -0.153 29.550 29.700 0.005 0.000 0.750 169 E HN 0.499 nan 8.360 nan 0.000 0.458 170 I N 0.796 121.373 120.570 0.012 0.000 2.756 170 I HA -0.123 4.047 4.170 -0.000 0.000 0.262 170 I C 1.352 177.479 176.117 0.015 0.000 1.225 170 I CA 0.331 61.641 61.300 0.017 0.000 1.472 170 I CB -0.144 37.870 38.000 0.023 0.000 1.094 170 I HN 0.026 nan 8.210 nan 0.000 0.454 171 V N -3.794 116.127 119.914 0.012 0.000 5.071 171 V HA 0.774 4.894 4.120 -0.000 0.000 0.300 171 V C 1.230 177.329 176.094 0.009 0.000 1.520 171 V CA -0.009 62.297 62.300 0.011 0.000 0.822 171 V CB 0.285 32.115 31.823 0.011 0.000 1.318 171 V HN 0.138 nan 8.190 nan 0.000 0.446 172 G N -0.896 107.909 108.800 0.008 0.000 2.322 172 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 172 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 172 G C 0.975 175.881 174.900 0.009 0.000 0.992 172 G CA 2.003 47.108 45.100 0.008 0.000 0.624 172 G HN 1.646 nan 8.290 nan 0.000 0.543 173 K N 0.288 120.693 120.400 0.009 0.000 2.348 173 K HA 0.669 4.989 4.320 -0.000 0.000 0.194 173 K C 1.708 178.313 176.600 0.008 0.000 1.052 173 K CA 1.401 57.693 56.287 0.008 0.000 1.004 173 K CB -0.148 nan 32.500 nan 0.000 0.873 173 K HN 1.681 nan 8.250 nan 0.000 0.523 174 G N 0.244 109.050 108.800 0.009 0.000 2.365 174 G HA2 0.438 4.398 3.960 -0.000 0.000 0.249 174 G HA3 0.438 4.398 3.960 -0.000 0.000 0.249 174 G C 0.278 175.184 174.900 0.009 0.000 1.288 174 G CA 0.295 45.400 45.100 0.008 0.000 0.887 174 G HN 1.041 nan 8.290 nan 0.000 0.524 175 I N 0.899 121.474 120.570 0.008 0.000 2.278 175 I HA 0.708 4.878 4.170 -0.000 0.000 0.296 175 I C 0.846 176.967 176.117 0.006 0.000 1.121 175 I CA -0.535 60.770 61.300 0.008 0.000 1.267 175 I CB -0.915 nan 38.000 nan 0.000 1.447 175 I HN 1.007 nan 8.210 nan 0.000 0.509 176 E N 4.297 124.503 120.200 0.009 0.000 2.498 176 E HA 0.500 4.850 4.350 -0.000 0.000 0.252 176 E C 0.247 176.844 176.600 -0.005 0.000 1.025 176 E CA 0.370 56.774 56.400 0.007 0.000 0.938 176 E CB -0.393 nan 29.700 nan 0.000 0.947 176 E HN 1.740 nan 8.360 nan 0.000 0.478 177 K N 0.694 121.090 120.400 -0.008 0.000 2.238 177 K HA 0.901 5.221 4.320 -0.000 0.000 0.239 177 K C 0.517 177.105 176.600 -0.020 0.000 0.987 177 K CA -0.270 56.008 56.287 -0.014 0.000 0.857 177 K CB 1.386 nan 32.500 nan 0.000 1.154 177 K HN 1.769 nan 8.250 nan 0.000 0.439 178 A N 0.108 122.912 122.820 -0.027 0.000 2.563 178 A HA 0.443 4.762 4.320 -0.000 0.000 0.256 178 A C 1.641 179.216 177.584 -0.015 0.000 1.056 178 A CA 1.370 53.388 52.037 -0.032 0.000 0.775 178 A CB -1.477 17.508 19.000 -0.025 0.000 0.973 178 A HN 2.553 nan 8.150 nan 0.000 0.516 179 G N 1.691 110.481 108.800 -0.017 0.000 2.179 179 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 179 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 179 G C 0.646 175.544 174.900 -0.004 0.000 0.977 179 G CA 0.631 45.727 45.100 -0.007 0.000 0.641 179 G HN 1.688 nan 8.290 nan 0.000 0.533 180 S N 0.230 115.927 115.700 -0.004 0.000 2.562 180 S HA 0.584 5.054 4.470 -0.000 0.000 0.281 180 S C 0.868 175.469 174.600 0.000 0.000 1.333 180 S CA 0.758 58.957 58.200 -0.002 0.000 1.052 180 S CB 0.614 63.813 63.200 -0.001 0.000 0.884 180 S HN 0.658 nan 8.310 nan 0.000 0.506 181 S N 2.619 118.319 115.700 -0.001 0.000 2.651 181 S HA 0.778 5.248 4.470 -0.000 0.000 0.291 181 S C -0.554 174.046 174.600 0.001 0.000 1.141 181 S CA -0.681 57.519 58.200 -0.002 0.000 1.027 181 S CB 1.624 64.819 63.200 -0.007 0.000 1.043 181 S HN 0.725 nan 8.310 nan 0.000 0.530 182 S N -0.184 115.517 115.700 0.002 0.000 2.606 182 S HA 0.158 4.627 4.470 -0.000 0.000 0.290 182 S C 0.363 174.967 174.600 0.007 0.000 1.103 182 S CA -0.553 57.650 58.200 0.005 0.000 0.870 182 S CB 1.149 64.355 63.200 0.009 0.000 1.077 182 S HN 0.538 nan 8.310 nan 0.000 0.448 183 V N 4.381 124.302 119.914 0.011 0.000 2.453 183 V HA 0.161 4.281 4.120 -0.000 0.000 0.252 183 V C 0.284 176.388 176.094 0.015 0.000 1.068 183 V CA 2.053 64.363 62.300 0.017 0.000 1.070 183 V CB -0.460 31.383 31.823 0.033 0.000 0.664 183 V HN 0.627 nan 8.190 nan 0.000 0.461 184 I N 0.590 121.168 120.570 0.013 0.000 2.667 184 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 184 I C -1.311 174.812 176.117 0.009 0.000 1.267 184 I CA -0.887 60.418 61.300 0.009 0.000 1.055 184 I CB 1.826 39.829 38.000 0.004 0.000 1.294 184 I HN 0.220 nan 8.210 nan 0.000 0.429 185 D N 7.659 128.066 120.400 0.011 0.000 2.423 185 D HA 0.136 4.776 4.640 -0.000 0.000 0.238 185 D C -1.979 174.329 176.300 0.013 0.000 1.142 185 D CA -1.232 52.778 54.000 0.017 0.000 0.884 185 D CB 1.077 41.895 40.800 0.032 0.000 1.199 185 D HN 0.125 nan 8.370 nan 0.000 0.438 186 P HA -0.214 nan 4.420 nan 0.000 0.214 186 P C 1.640 178.945 177.300 0.009 0.000 1.169 186 P CA 0.847 63.955 63.100 0.012 0.000 0.908 186 P CB -0.044 31.666 31.700 0.017 0.000 0.791 187 L N -0.380 120.854 121.223 0.018 0.000 2.013 187 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 187 L C 2.273 179.129 176.870 -0.023 0.000 1.073 187 L CA 2.433 57.277 54.840 0.007 0.000 0.753 187 L CB -1.595 40.481 42.059 0.030 0.000 0.890 187 L HN -0.084 nan 8.230 nan 0.000 0.432 188 A N -0.720 122.083 122.820 -0.029 0.000 1.940 188 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 188 A C 2.444 180.008 177.584 -0.033 0.000 1.176 188 A CA 1.976 53.987 52.037 -0.043 0.000 0.631 188 A CB -1.189 17.791 19.000 -0.033 0.000 0.814 188 A HN 0.623 nan 8.150 nan 0.000 0.446 189 A N -0.330 122.479 122.820 -0.019 0.000 1.933 189 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 189 A C 2.104 179.677 177.584 -0.018 0.000 1.175 189 A CA 1.811 53.838 52.037 -0.016 0.000 0.628 189 A CB -0.379 18.617 19.000 -0.006 0.000 0.814 189 A HN 0.548 nan 8.150 nan 0.000 0.444 190 K N -0.510 119.880 120.400 -0.016 0.000 2.155 190 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 190 K C 1.684 178.268 176.600 -0.025 0.000 1.052 190 K CA 0.944 57.222 56.287 -0.016 0.000 0.948 190 K CB -0.155 32.340 32.500 -0.008 0.000 0.728 190 K HN 0.384 nan 8.250 nan 0.000 0.448 191 I N 1.236 121.785 120.570 -0.036 0.000 2.202 191 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 191 I C 2.224 178.311 176.117 -0.050 0.000 1.091 191 I CA 1.439 62.709 61.300 -0.049 0.000 1.368 191 I CB -0.849 37.109 38.000 -0.070 0.000 1.058 191 I HN 0.130 nan 8.210 nan 0.000 0.410 192 I N 1.167 121.708 120.570 -0.048 0.000 2.208 192 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 192 I C 2.726 178.821 176.117 -0.038 0.000 1.097 192 I CA 1.519 62.791 61.300 -0.046 0.000 1.363 192 I CB -0.411 37.564 38.000 -0.041 0.000 1.051 192 I HN 0.143 nan 8.210 nan 0.000 0.413 193 A N 1.495 124.297 122.820 -0.030 0.000 1.898 193 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 193 A C 2.393 179.963 177.584 -0.024 0.000 1.181 193 A CA 1.658 53.680 52.037 -0.024 0.000 0.620 193 A CB -0.617 18.373 19.000 -0.018 0.000 0.819 193 A HN 0.523 nan 8.150 nan 0.000 0.442 194 R N -1.079 119.405 120.500 -0.026 0.000 2.148 194 R HA 0.038 4.378 4.340 -0.000 0.000 0.227 194 R C 1.396 177.678 176.300 -0.030 0.000 1.103 194 R CA 1.943 58.028 56.100 -0.025 0.000 0.983 194 R CB -0.392 29.894 30.300 -0.023 0.000 0.874 194 R HN 0.280 nan 8.270 nan 0.000 0.451 195 S N -0.580 115.097 115.700 -0.038 0.000 2.512 195 S HA 0.228 4.698 4.470 -0.000 0.000 0.216 195 S C 0.691 175.266 174.600 -0.041 0.000 1.006 195 S CA 0.236 58.411 58.200 -0.042 0.000 0.915 195 S CB 1.230 64.397 63.200 -0.055 0.000 0.824 195 S HN 0.707 nan 8.310 nan 0.000 0.497 196 G N 2.449 111.226 108.800 -0.037 0.000 2.272 196 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 196 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 196 G C -0.083 174.792 174.900 -0.042 0.000 1.067 196 G CA -0.213 44.866 45.100 -0.035 0.000 0.902 196 G HN 0.515 nan 8.290 nan 0.000 0.500 197 I N 0.327 120.868 120.570 -0.049 0.000 2.517 197 I HA 0.097 4.267 4.170 -0.000 0.000 0.285 197 I C 1.208 177.291 176.117 -0.056 0.000 1.106 197 I CA -0.029 61.236 61.300 -0.059 0.000 1.402 197 I CB 0.801 38.759 38.000 -0.070 0.000 1.399 197 I HN 0.147 nan 8.210 nan 0.000 0.535 198 K N 5.875 126.241 120.400 -0.057 0.000 2.402 198 K HA 0.134 4.454 4.320 -0.000 0.000 0.285 198 K C -0.610 175.949 176.600 -0.068 0.000 1.054 198 K CA 0.235 56.490 56.287 -0.053 0.000 1.001 198 K CB 0.357 32.828 32.500 -0.049 0.000 0.946 198 K HN 0.582 nan 8.250 nan 0.000 0.473 199 T N 5.146 119.665 114.554 -0.058 0.000 2.863 199 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 199 T C -0.311 174.351 174.700 -0.063 0.000 1.009 199 T CA -0.630 61.429 62.100 -0.069 0.000 0.989 199 T CB 0.992 69.827 68.868 -0.056 0.000 1.004 199 T HN 0.458 nan 8.240 nan 0.000 0.455 200 I N 2.427 122.940 120.570 -0.095 0.000 2.466 200 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 200 I C -0.804 175.239 176.117 -0.124 0.000 1.026 200 I CA -1.056 60.164 61.300 -0.133 0.000 1.078 200 I CB 2.043 39.904 38.000 -0.232 0.000 1.249 200 I HN 0.268 nan 8.210 nan 0.000 0.429 201 V N 7.364 127.221 119.914 -0.095 0.000 2.370 201 V HA 0.547 4.667 4.120 -0.000 0.000 0.283 201 V C -0.011 176.053 176.094 -0.050 0.000 1.023 201 V CA -0.423 61.850 62.300 -0.046 0.000 0.857 201 V CB 1.412 33.236 31.823 0.000 0.000 0.985 201 V HN 0.575 nan 8.190 nan 0.000 0.443 202 I N 1.778 122.330 120.570 -0.030 0.000 3.174 202 I HA 1.020 5.190 4.170 -0.000 0.000 0.313 202 I C 0.333 176.473 176.117 0.039 0.000 1.155 202 I CA -0.804 60.497 61.300 0.002 0.000 0.977 202 I CB 2.299 40.282 38.000 -0.029 0.000 1.248 202 I HN 0.569 nan 8.210 nan 0.000 0.453 203 G N 1.278 110.111 108.800 0.055 0.000 2.642 203 G HA2 0.378 4.338 3.960 -0.000 0.000 0.291 203 G HA3 0.378 4.338 3.960 -0.000 0.000 0.291 203 G C 0.123 175.049 174.900 0.044 0.000 1.345 203 G CA -0.756 44.366 45.100 0.037 0.000 1.043 203 G HN 0.770 nan 8.290 nan 0.000 0.528 204 K N -0.497 119.898 120.400 -0.009 0.000 2.063 204 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 204 K C 2.228 178.904 176.600 0.127 0.000 1.048 204 K CA 1.203 57.492 56.287 0.003 0.000 0.928 204 K CB 0.007 32.408 32.500 -0.166 0.000 0.713 204 K HN 0.347 nan 8.250 nan 0.000 0.442 205 E N 1.334 121.585 120.200 0.086 0.000 2.023 205 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 205 E C 1.787 178.455 176.600 0.113 0.000 1.003 205 E CA 1.290 57.748 56.400 0.098 0.000 0.809 205 E CB -0.265 29.479 29.700 0.074 0.000 0.755 205 E HN 0.256 nan 8.360 nan 0.000 0.449 206 D N 0.390 120.856 120.400 0.110 0.000 2.182 206 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 206 D C 1.768 178.141 176.300 0.123 0.000 0.986 206 D CA 1.236 55.307 54.000 0.117 0.000 0.847 206 D CB -0.195 40.677 40.800 0.120 0.000 0.942 206 D HN 0.152 nan 8.370 nan 0.000 0.467 207 A N 1.152 124.061 122.820 0.148 0.000 1.986 207 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 207 A C 2.009 179.654 177.584 0.103 0.000 1.171 207 A CA 1.393 53.526 52.037 0.160 0.000 0.640 207 A CB -0.459 18.729 19.000 0.314 0.000 0.811 207 A HN 0.193 nan 8.150 nan 0.000 0.451 208 K N -0.901 119.572 120.400 0.121 0.000 2.281 208 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 208 K C -0.012 176.623 176.600 0.059 0.000 1.046 208 K CA 1.178 57.510 56.287 0.074 0.000 0.938 208 K CB 0.032 32.586 32.500 0.090 0.000 0.737 208 K HN 0.336 nan 8.250 nan 0.000 0.458 209 D N 0.103 120.552 120.400 0.081 0.000 2.552 209 D HA 0.114 4.754 4.640 -0.000 0.000 0.285 209 D C 0.647 177.023 176.300 0.127 0.000 1.206 209 D CA -0.097 53.963 54.000 0.101 0.000 0.826 209 D CB 0.360 41.225 40.800 0.108 0.000 1.179 209 D HN -0.050 nan 8.370 nan 0.000 0.508 210 L N 0.833 122.120 121.223 0.106 0.000 2.191 210 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 210 L C 2.075 179.048 176.870 0.172 0.000 1.103 210 L CA 0.680 55.593 54.840 0.121 0.000 0.769 210 L CB -0.328 41.745 42.059 0.023 0.000 0.908 210 L HN 0.275 nan 8.230 nan 0.000 0.438 211 F N 0.939 120.909 119.950 0.034 0.000 2.216 211 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 211 F C 2.611 178.441 175.800 0.051 0.000 1.085 211 F CA 1.446 59.470 58.000 0.040 0.000 1.326 211 F CB -0.067 38.957 39.000 0.040 0.000 1.027 211 F HN -0.081 nan 8.300 nan 0.000 0.497 212 R N -1.120 119.483 120.500 0.171 0.000 2.140 212 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 212 R C 2.133 178.482 176.300 0.082 0.000 1.059 212 R CA 1.082 57.240 56.100 0.097 0.000 1.000 212 R CB -0.590 29.786 30.300 0.127 0.000 0.910 212 R HN 0.166 nan 8.270 nan 0.000 0.455 213 V N 2.936 122.922 119.914 0.119 0.000 2.295 213 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 213 V C 2.351 178.509 176.094 0.106 0.000 1.049 213 V CA 2.032 64.426 62.300 0.156 0.000 1.024 213 V CB -0.531 31.355 31.823 0.107 0.000 0.648 213 V HN 0.401 nan 8.190 nan 0.000 0.447 214 I N -1.752 118.828 120.570 0.016 0.000 2.916 214 I HA -0.140 4.030 4.170 -0.000 0.000 0.267 214 I C 1.803 177.877 176.117 -0.071 0.000 1.263 214 I CA 1.550 62.813 61.300 -0.061 0.000 1.471 214 I CB -0.548 37.355 38.000 -0.161 0.000 1.089 214 I HN 0.248 nan 8.210 nan 0.000 0.468 215 K N 1.476 121.844 120.400 -0.054 0.000 2.374 215 K HA 0.314 4.634 4.320 -0.000 0.000 0.196 215 K C 1.239 177.837 176.600 -0.003 0.000 1.023 215 K CA 0.597 56.852 56.287 -0.054 0.000 1.103 215 K CB 0.663 33.110 32.500 -0.088 0.000 0.848 215 K HN 0.584 nan 8.250 nan 0.000 0.528 216 G N 2.359 111.200 108.800 0.069 0.000 2.176 216 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 216 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 216 G C -0.374 174.465 174.900 -0.100 0.000 0.986 216 G CA 0.013 45.142 45.100 0.048 0.000 0.643 216 G HN 0.357 nan 8.290 nan 0.000 0.522 217 D N 1.319 121.720 120.400 0.002 0.000 2.468 217 D HA 0.529 5.169 4.640 -0.000 0.000 0.218 217 D C 0.446 176.772 176.300 0.043 0.000 1.155 217 D CA -0.001 53.975 54.000 -0.040 0.000 0.924 217 D CB -0.381 40.426 40.800 0.013 0.000 1.029 217 D HN 0.800 nan 8.370 nan 0.000 0.515 218 H N -0.616 118.463 119.070 0.015 0.000 2.917 218 H HA 0.366 4.922 4.556 -0.000 0.000 0.299 218 H C -0.869 174.468 175.328 0.015 0.000 1.418 218 H CA -0.961 55.102 56.048 0.024 0.000 1.138 218 H CB 0.275 30.055 29.762 0.030 0.000 1.830 218 H HN 0.042 nan 8.280 nan 0.000 0.514 219 N N -0.610 118.206 118.700 0.192 0.000 2.238 219 N HA 0.243 4.982 4.740 -0.000 0.000 0.222 219 N C 0.431 176.050 175.510 0.181 0.000 1.133 219 N CA 0.065 53.183 53.050 0.113 0.000 0.854 219 N CB 0.981 39.516 38.487 0.081 0.000 1.041 219 N HN 0.678 nan 8.380 nan 0.000 0.510 220 G N -0.199 108.857 108.800 0.427 0.000 2.574 220 G HA2 0.301 4.261 3.960 -0.000 0.000 0.248 220 G HA3 0.301 4.261 3.960 -0.000 0.000 0.248 220 G C -0.293 174.730 174.900 0.206 0.000 1.422 220 G CA -0.127 45.114 45.100 0.236 0.000 1.051 220 G HN -0.032 nan 8.290 nan 0.000 0.560 221 T N 0.091 114.708 114.554 0.107 0.000 2.855 221 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 221 T C -0.509 174.243 174.700 0.088 0.000 1.007 221 T CA -0.132 62.014 62.100 0.077 0.000 1.009 221 T CB 1.608 70.489 68.868 0.020 0.000 0.983 221 T HN 0.361 nan 8.240 nan 0.000 0.455 222 T N 3.104 117.711 114.554 0.088 0.000 2.792 222 T HA 0.592 4.942 4.350 -0.000 0.000 0.280 222 T C -0.277 174.434 174.700 0.019 0.000 0.990 222 T CA -0.467 61.672 62.100 0.065 0.000 0.960 222 T CB 0.377 69.301 68.868 0.093 0.000 0.939 222 T HN 0.408 nan 8.240 nan 0.000 0.439 223 I N 4.038 124.608 120.570 -0.000 0.000 2.389 223 I HA 0.501 4.671 4.170 -0.000 0.000 0.288 223 I C -0.050 176.057 176.117 -0.017 0.000 0.999 223 I CA -0.621 60.673 61.300 -0.010 0.000 1.129 223 I CB 1.378 39.369 38.000 -0.014 0.000 1.288 223 I HN 0.718 nan 8.210 nan 0.000 0.444 224 E N 6.284 126.475 120.200 -0.015 0.000 2.390 224 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 224 E C -2.987 173.603 176.600 -0.018 0.000 0.992 224 E CA -1.909 54.479 56.400 -0.019 0.000 0.790 224 E CB 1.669 31.358 29.700 -0.018 0.000 1.248 224 E HN 0.112 nan 8.360 nan 0.000 0.447 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 225 P CB 0.000 31.688 31.700 -0.020 0.000 0.726