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 3g8q_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVSLAGQTV DVKKILNEIP KRTVTAALLE GGEIVAVEEA DDEHAERKLV DATA SEQUENCE RRHDVEGKVV FVTARPCLYC ARELAEAGVA GVVYLGRGRG LGPYYLARSG DATA SEQUENCE VEVVEVHPDE PLGYDPVDRL DVLLTFGGNP YLTEEDVAAR VYCLLTGRGF DATA SEQUENCE DADIAPAPEN LSGRVEIMVT RGDPDEAVEL LKEELPVFRI RRFLISGEFD DATA SEQUENCE RDELRERILE DIEPRILDPF AVRARIARAG AFSSSREAEV FIGDVLTSVG DATA SEQUENCE REVNLNDPRT VVTVDVLGPR VSVGVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 2.718 123.112 120.400 -0.011 0.000 2.328 2 K HA 0.926 5.244 4.320 -0.003 0.000 0.246 2 K C -1.250 175.345 176.600 -0.009 0.000 0.955 2 K CA -1.174 55.105 56.287 -0.012 0.000 0.817 2 K CB 3.080 35.571 32.500 -0.016 0.000 1.208 2 K HN 0.391 nan 8.250 nan 0.000 0.432 3 V N 1.197 121.107 119.914 -0.006 0.000 2.577 3 V HA 0.231 4.349 4.120 -0.003 0.000 0.303 3 V C -0.644 175.447 176.094 -0.005 0.000 1.042 3 V CA -0.794 61.502 62.300 -0.007 0.000 0.872 3 V CB 1.910 33.730 31.823 -0.006 0.000 0.998 3 V HN 0.730 nan 8.190 nan 0.000 0.423 4 S N 6.473 122.169 115.700 -0.007 0.000 2.433 4 S HA 0.848 5.316 4.470 -0.003 0.000 0.310 4 S C -0.713 173.884 174.600 -0.004 0.000 1.097 4 S CA -0.527 57.670 58.200 -0.005 0.000 1.103 4 S CB 0.843 64.039 63.200 -0.006 0.000 0.992 4 S HN 0.591 nan 8.310 nan 0.000 0.469 5 L N -0.161 121.062 121.223 0.000 0.000 2.540 5 L HA 0.862 5.200 4.340 -0.003 0.000 0.256 5 L C 0.307 177.179 176.870 0.005 0.000 1.001 5 L CA -1.610 53.230 54.840 0.001 0.000 0.843 5 L CB -0.284 41.776 42.059 0.002 0.000 1.436 5 L HN 0.708 nan 8.230 nan 0.000 0.410 6 A N 0.475 123.297 122.820 0.005 0.000 2.665 6 A HA 0.255 4.572 4.320 -0.003 0.000 0.301 6 A C 1.641 179.228 177.584 0.005 0.000 1.509 6 A CA 1.877 53.918 52.037 0.006 0.000 0.789 6 A CB -2.115 16.891 19.000 0.010 0.000 1.024 6 A HN 2.881 nan 8.150 nan 0.000 0.460 7 G N -2.406 106.396 108.800 0.002 0.000 2.143 7 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.249 7 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.249 7 G C -0.072 174.828 174.900 -0.000 0.000 0.981 7 G CA 1.383 46.483 45.100 0.001 0.000 0.665 7 G HN 2.312 nan 8.290 nan 0.000 0.528 8 Q N -1.216 118.585 119.800 0.001 0.000 2.553 8 Q HA 0.751 5.089 4.340 -0.003 0.000 0.293 8 Q C -0.609 175.390 176.000 -0.003 0.000 1.038 8 Q CA -0.440 55.362 55.803 -0.002 0.000 0.777 8 Q CB 1.592 30.329 28.738 -0.001 0.000 1.487 8 Q HN 0.743 nan 8.270 nan 0.000 0.426 9 T N -1.525 113.025 114.554 -0.007 0.000 2.812 9 T HA 0.550 4.898 4.350 -0.003 0.000 0.282 9 T C -0.298 174.394 174.700 -0.013 0.000 0.990 9 T CA -0.574 61.521 62.100 -0.008 0.000 0.960 9 T CB 1.219 70.081 68.868 -0.011 0.000 0.948 9 T HN 0.846 nan 8.240 nan 0.000 0.438 10 V N 1.586 121.495 119.914 -0.008 0.000 2.394 10 V HA 0.563 4.681 4.120 -0.003 0.000 0.282 10 V C -0.312 175.763 176.094 -0.031 0.000 1.031 10 V CA -0.692 61.597 62.300 -0.017 0.000 0.881 10 V CB 1.266 33.097 31.823 0.014 0.000 0.982 10 V HN 0.963 nan 8.190 nan 0.000 0.451 11 D N 4.227 124.593 120.400 -0.058 0.000 2.339 11 D HA 0.268 4.906 4.640 -0.003 0.000 0.241 11 D C 0.922 177.161 176.300 -0.103 0.000 1.183 11 D CA -0.076 53.886 54.000 -0.064 0.000 0.859 11 D CB 1.847 42.608 40.800 -0.064 0.000 1.067 11 D HN 0.408 nan 8.370 nan 0.000 0.484 12 V N 5.011 124.881 119.914 -0.073 0.000 2.358 12 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 12 V C 2.430 178.442 176.094 -0.137 0.000 1.047 12 V CA 1.372 63.617 62.300 -0.091 0.000 1.035 12 V CB -0.401 31.436 31.823 0.024 0.000 0.658 12 V HN 0.525 nan 8.190 nan 0.000 0.452 13 K N 0.187 120.533 120.400 -0.089 0.000 1.971 13 K HA -0.230 4.088 4.320 -0.003 0.000 0.221 13 K C 2.387 178.909 176.600 -0.130 0.000 1.050 13 K CA 1.792 58.023 56.287 -0.092 0.000 0.967 13 K CB -0.388 32.075 32.500 -0.063 0.000 0.733 13 K HN 0.150 nan 8.250 nan 0.000 0.445 14 K N 0.743 121.073 120.400 -0.117 0.000 2.066 14 K HA -0.249 4.069 4.320 -0.003 0.000 0.221 14 K C 2.005 178.497 176.600 -0.179 0.000 1.056 14 K CA 1.890 58.102 56.287 -0.125 0.000 0.950 14 K CB -0.375 32.062 32.500 -0.106 0.000 0.726 14 K HN 0.129 nan 8.250 nan 0.000 0.456 15 I N 1.146 121.559 120.570 -0.262 0.000 2.127 15 I HA -0.292 3.876 4.170 -0.003 0.000 0.241 15 I C 2.507 178.387 176.117 -0.396 0.000 1.075 15 I CA 0.957 62.022 61.300 -0.392 0.000 1.334 15 I CB -1.301 36.272 38.000 -0.712 0.000 1.040 15 I HN 0.146 nan 8.210 nan 0.000 0.405 16 L N 0.765 121.753 121.223 -0.391 0.000 2.013 16 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 16 L C 2.189 178.952 176.870 -0.179 0.000 1.073 16 L CA 1.799 56.489 54.840 -0.249 0.000 0.753 16 L CB -1.700 40.262 42.059 -0.162 0.000 0.890 16 L HN 0.327 nan 8.230 nan 0.000 0.432 17 N N -0.998 117.611 118.700 -0.153 0.000 2.272 17 N HA -0.187 4.550 4.740 -0.003 0.000 0.185 17 N C 1.599 177.047 175.510 -0.104 0.000 1.014 17 N CA 1.099 54.080 53.050 -0.115 0.000 0.870 17 N CB 0.113 38.544 38.487 -0.093 0.000 0.975 17 N HN 0.460 nan 8.380 nan 0.000 0.433 18 E N -0.216 119.910 120.200 -0.122 0.000 2.276 18 E HA 0.049 4.397 4.350 -0.003 0.000 0.193 18 E C 0.423 176.973 176.600 -0.083 0.000 0.983 18 E CA 0.119 56.460 56.400 -0.097 0.000 0.861 18 E CB 0.307 29.943 29.700 -0.106 0.000 0.817 18 E HN 0.486 nan 8.360 nan 0.000 0.485 19 I N -0.582 119.929 120.570 -0.097 0.000 2.566 19 I HA 0.390 4.558 4.170 -0.003 0.000 0.303 19 I C -2.512 173.586 176.117 -0.033 0.000 0.983 19 I CA -2.862 58.404 61.300 -0.058 0.000 1.235 19 I CB 0.935 38.904 38.000 -0.051 0.000 1.386 19 I HN -0.303 nan 8.210 nan 0.000 0.494 20 P HA 0.201 nan 4.420 nan 0.000 0.276 20 P C -1.257 176.066 177.300 0.039 0.000 1.235 20 P CA -0.320 62.794 63.100 0.023 0.000 0.772 20 P CB 0.676 32.398 31.700 0.037 0.000 0.871 21 K N 2.754 123.189 120.400 0.057 0.000 3.082 21 K HA 0.191 4.509 4.320 -0.003 0.000 0.203 21 K C 1.299 178.037 176.600 0.229 0.000 1.177 21 K CA -0.267 56.079 56.287 0.100 0.000 1.041 21 K CB 0.391 32.851 32.500 -0.067 0.000 1.312 21 K HN 0.367 nan 8.250 nan 0.000 0.526 22 R N -1.209 119.382 120.500 0.151 0.000 2.206 22 R HA 0.123 4.461 4.340 -0.003 0.000 0.198 22 R C 0.356 176.713 176.300 0.094 0.000 0.986 22 R CA 0.601 56.782 56.100 0.135 0.000 1.029 22 R CB -0.033 30.336 30.300 0.115 0.000 0.966 22 R HN 0.255 nan 8.270 nan 0.000 0.487 23 T N -2.264 112.339 114.554 0.083 0.000 2.669 23 T HA 0.411 4.759 4.350 -0.003 0.000 0.283 23 T C -0.213 174.521 174.700 0.057 0.000 1.019 23 T CA -0.825 61.304 62.100 0.049 0.000 1.039 23 T CB 1.475 70.383 68.868 0.067 0.000 1.374 23 T HN -0.142 nan 8.240 nan 0.000 0.523 24 V N 2.112 122.054 119.914 0.047 0.000 2.509 24 V HA 0.316 4.434 4.120 -0.003 0.000 0.297 24 V C 0.353 176.488 176.094 0.069 0.000 1.014 24 V CA 0.392 62.725 62.300 0.055 0.000 1.127 24 V CB 0.014 31.872 31.823 0.058 0.000 0.925 24 V HN 1.027 nan 8.190 nan 0.000 0.480 25 T N 4.648 119.247 114.554 0.075 0.000 2.841 25 T HA 0.714 5.062 4.350 -0.003 0.000 0.283 25 T C -0.113 174.650 174.700 0.104 0.000 1.000 25 T CA -0.292 61.861 62.100 0.088 0.000 0.977 25 T CB 1.731 70.654 68.868 0.090 0.000 0.979 25 T HN 0.910 nan 8.240 nan 0.000 0.446 26 A N 2.100 124.977 122.820 0.094 0.000 2.331 26 A HA 0.884 5.202 4.320 -0.003 0.000 0.320 26 A C -0.214 177.427 177.584 0.094 0.000 1.138 26 A CA -0.804 51.293 52.037 0.101 0.000 0.790 26 A CB 0.819 19.863 19.000 0.072 0.000 1.206 26 A HN 1.053 nan 8.150 nan 0.000 0.470 27 A N 1.763 124.665 122.820 0.136 0.000 2.340 27 A HA 0.731 5.049 4.320 -0.003 0.000 0.331 27 A C -0.992 176.624 177.584 0.053 0.000 1.140 27 A CA -0.486 51.593 52.037 0.071 0.000 0.801 27 A CB 0.970 20.011 19.000 0.067 0.000 1.234 27 A HN 1.219 nan 8.150 nan 0.000 0.469 28 L N 1.907 123.120 121.223 -0.017 0.000 2.307 28 L HA 0.730 5.068 4.340 -0.003 0.000 0.284 28 L C -1.224 175.635 176.870 -0.018 0.000 1.023 28 L CA -0.346 54.483 54.840 -0.018 0.000 0.810 28 L CB 1.130 43.146 42.059 -0.072 0.000 1.231 28 L HN 0.593 nan 8.230 nan 0.000 0.423 29 L N 4.550 125.776 121.223 0.004 0.000 2.362 29 L HA 0.539 4.877 4.340 -0.003 0.000 0.271 29 L C 0.605 177.474 176.870 -0.001 0.000 1.002 29 L CA 0.114 54.951 54.840 -0.004 0.000 0.818 29 L CB 1.963 44.027 42.059 0.008 0.000 1.298 29 L HN 0.722 nan 8.230 nan 0.000 0.420 30 E N 1.311 121.506 120.200 -0.009 0.000 3.249 30 E HA 0.179 4.527 4.350 -0.003 0.000 0.184 30 E C 1.111 177.707 176.600 -0.006 0.000 1.163 30 E CA 0.555 56.952 56.400 -0.004 0.000 1.353 30 E CB 0.700 30.398 29.700 -0.005 0.000 1.466 30 E HN 0.724 nan 8.360 nan 0.000 0.502 31 G N -0.252 108.542 108.800 -0.011 0.000 3.327 31 G HA2 0.282 4.240 3.960 -0.003 0.000 0.240 31 G HA3 0.282 4.240 3.960 -0.003 0.000 0.240 31 G C 0.850 175.740 174.900 -0.016 0.000 1.222 31 G CA 0.494 45.587 45.100 -0.012 0.000 0.871 31 G HN 0.481 nan 8.290 nan 0.000 0.525 32 G N -0.571 108.219 108.800 -0.016 0.000 2.176 32 G HA2 -0.242 3.715 3.960 -0.003 0.000 0.253 32 G HA3 -0.242 3.715 3.960 -0.003 0.000 0.253 32 G C 0.144 175.022 174.900 -0.037 0.000 0.979 32 G CA 0.417 45.503 45.100 -0.024 0.000 0.641 32 G HN 0.647 nan 8.290 nan 0.000 0.530 33 E N -0.208 119.972 120.200 -0.033 0.000 2.222 33 E HA 0.695 5.043 4.350 -0.003 0.000 0.272 33 E C 0.561 177.134 176.600 -0.045 0.000 0.982 33 E CA -0.926 55.449 56.400 -0.042 0.000 0.842 33 E CB 0.706 30.386 29.700 -0.034 0.000 1.144 33 E HN 0.258 nan 8.360 nan 0.000 0.397 34 I N 4.048 124.583 120.570 -0.057 0.000 2.452 34 I HA 0.028 4.196 4.170 -0.003 0.000 0.287 34 I C 0.949 177.035 176.117 -0.053 0.000 1.079 34 I CA -0.101 61.163 61.300 -0.060 0.000 1.387 34 I CB 0.706 38.662 38.000 -0.073 0.000 1.404 34 I HN 0.462 nan 8.210 nan 0.000 0.522 35 V N 3.012 122.891 119.914 -0.057 0.000 3.605 35 V HA 0.628 4.746 4.120 -0.003 0.000 0.284 35 V C 0.519 176.550 176.094 -0.104 0.000 1.386 35 V CA 0.203 62.469 62.300 -0.057 0.000 1.053 35 V CB -0.053 31.748 31.823 -0.036 0.000 0.857 35 V HN 0.708 nan 8.190 nan 0.000 0.436 36 A N -0.540 122.185 122.820 -0.159 0.000 2.604 36 A HA 0.842 5.160 4.320 -0.003 0.000 0.295 36 A C -1.363 176.096 177.584 -0.208 0.000 1.067 36 A CA -0.424 51.427 52.037 -0.311 0.000 0.683 36 A CB 2.233 20.828 19.000 -0.676 0.000 1.281 36 A HN 0.571 nan 8.150 nan 0.000 0.407 37 V N 1.773 121.581 119.914 -0.176 0.000 2.817 37 V HA 0.605 4.723 4.120 -0.003 0.000 0.303 37 V C -1.257 174.837 176.094 0.000 0.000 1.151 37 V CA -0.583 61.681 62.300 -0.059 0.000 0.929 37 V CB 1.983 33.790 31.823 -0.027 0.000 1.030 37 V HN 0.917 nan 8.190 nan 0.000 0.427 38 E N 2.795 123.018 120.200 0.039 0.000 2.314 38 E HA 0.546 4.894 4.350 -0.003 0.000 0.272 38 E C -1.112 175.532 176.600 0.073 0.000 0.884 38 E CA -0.642 55.805 56.400 0.079 0.000 0.753 38 E CB 3.051 32.821 29.700 0.116 0.000 1.213 38 E HN 0.735 nan 8.360 nan 0.000 0.432 39 E N 0.679 120.922 120.200 0.072 0.000 2.191 39 E HA 0.613 4.961 4.350 -0.003 0.000 0.274 39 E C -0.621 176.022 176.600 0.072 0.000 0.948 39 E CA -0.972 55.471 56.400 0.071 0.000 0.802 39 E CB 1.905 31.646 29.700 0.067 0.000 1.137 39 E HN 0.496 nan 8.360 nan 0.000 0.397 40 A N 2.534 125.398 122.820 0.075 0.000 2.425 40 A HA 0.257 4.575 4.320 -0.003 0.000 0.249 40 A C -0.299 177.318 177.584 0.055 0.000 1.084 40 A CA -0.054 52.024 52.037 0.069 0.000 0.781 40 A CB 0.148 19.201 19.000 0.088 0.000 1.019 40 A HN 0.762 nan 8.150 nan 0.000 0.490 41 D N 0.046 120.464 120.400 0.029 0.000 3.438 41 D HA 0.136 4.774 4.640 -0.003 0.000 0.170 41 D C 0.297 176.585 176.300 -0.019 0.000 1.164 41 D CA 0.240 54.253 54.000 0.023 0.000 1.482 41 D CB -0.209 40.605 40.800 0.025 0.000 1.147 41 D HN 0.260 nan 8.370 nan 0.000 0.187 42 D N 0.350 120.730 120.400 -0.033 0.000 2.149 42 D HA -0.006 4.632 4.640 -0.003 0.000 0.201 42 D C 0.238 176.457 176.300 -0.136 0.000 0.972 42 D CA 0.858 54.815 54.000 -0.071 0.000 0.835 42 D CB 0.067 40.837 40.800 -0.049 0.000 0.966 42 D HN 0.595 nan 8.370 nan 0.000 0.476 43 E N 0.263 120.402 120.200 -0.102 0.000 2.242 43 E HA 0.292 4.640 4.350 -0.003 0.000 0.275 43 E C -0.540 175.996 176.600 -0.106 0.000 1.002 43 E CA -0.621 55.705 56.400 -0.123 0.000 0.841 43 E CB 0.852 30.532 29.700 -0.034 0.000 1.109 43 E HN 0.141 nan 8.360 nan 0.000 0.394 44 H N 0.188 119.265 119.070 0.012 0.000 2.852 44 H HA 0.080 4.634 4.556 -0.003 0.000 0.362 44 H C 1.108 176.455 175.328 0.032 0.000 1.122 44 H CA 0.440 56.499 56.048 0.019 0.000 1.419 44 H CB 1.127 30.898 29.762 0.014 0.000 1.401 44 H HN 0.787 nan 8.280 nan 0.000 0.609 45 A N 2.857 125.780 122.820 0.172 0.000 1.902 45 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 45 A C 1.992 179.642 177.584 0.110 0.000 1.181 45 A CA 1.844 53.950 52.037 0.115 0.000 0.623 45 A CB -0.353 18.704 19.000 0.095 0.000 0.818 45 A HN 0.854 nan 8.150 nan 0.000 0.443 46 E N -0.129 120.133 120.200 0.103 0.000 2.106 46 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 46 E C 2.177 178.835 176.600 0.098 0.000 0.984 46 E CA 1.256 57.704 56.400 0.079 0.000 0.806 46 E CB -0.217 29.505 29.700 0.037 0.000 0.750 46 E HN 0.589 nan 8.360 nan 0.000 0.458 47 R N 0.789 121.364 120.500 0.124 0.000 2.096 47 R HA -0.047 4.291 4.340 -0.003 0.000 0.235 47 R C 2.169 178.528 176.300 0.098 0.000 1.127 47 R CA 1.119 57.291 56.100 0.120 0.000 0.968 47 R CB -0.136 30.248 30.300 0.141 0.000 0.861 47 R HN 0.074 nan 8.270 nan 0.000 0.440 48 K N 0.591 121.051 120.400 0.099 0.000 1.984 48 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 48 K C 2.119 178.801 176.600 0.137 0.000 1.046 48 K CA 1.056 57.400 56.287 0.094 0.000 0.934 48 K CB -0.372 32.187 32.500 0.098 0.000 0.717 48 K HN -0.000 nan 8.250 nan 0.000 0.438 49 L N 1.365 122.691 121.223 0.172 0.000 2.021 49 L HA -0.233 4.105 4.340 -0.003 0.000 0.215 49 L C 2.142 179.150 176.870 0.230 0.000 1.074 49 L CA 1.554 56.546 54.840 0.253 0.000 0.760 49 L CB -0.401 41.737 42.059 0.133 0.000 0.889 49 L HN -0.039 nan 8.230 nan 0.000 0.433 50 V N -0.540 119.453 119.914 0.133 0.000 2.626 50 V HA -0.239 3.879 4.120 -0.003 0.000 0.252 50 V C 2.657 178.793 176.094 0.071 0.000 1.067 50 V CA 1.973 64.332 62.300 0.098 0.000 1.081 50 V CB -0.745 31.123 31.823 0.075 0.000 0.686 50 V HN 0.525 nan 8.190 nan 0.000 0.468 51 R N 0.052 120.585 120.500 0.055 0.000 2.140 51 R HA 0.049 4.387 4.340 -0.003 0.000 0.213 51 R C 2.109 178.379 176.300 -0.048 0.000 1.059 51 R CA 0.731 56.839 56.100 0.014 0.000 1.000 51 R CB 0.089 30.400 30.300 0.019 0.000 0.910 51 R HN 0.359 nan 8.270 nan 0.000 0.455 52 R N -0.506 119.920 120.500 -0.123 0.000 2.397 52 R HA 0.197 4.535 4.340 -0.003 0.000 0.241 52 R C -0.277 175.626 176.300 -0.661 0.000 0.914 52 R CA 0.035 55.906 56.100 -0.382 0.000 1.071 52 R CB 0.676 30.673 30.300 -0.505 0.000 1.116 52 R HN 0.266 nan 8.270 nan 0.000 0.524 53 H N -0.818 118.266 119.070 0.024 0.000 2.985 53 H HA 0.143 4.697 4.556 -0.003 0.000 0.360 53 H C -1.265 174.076 175.328 0.021 0.000 1.221 53 H CA -0.951 55.110 56.048 0.022 0.000 1.121 53 H CB 1.909 31.685 29.762 0.024 0.000 1.854 53 H HN -0.141 nan 8.280 nan 0.000 0.551 54 D N 1.820 122.308 120.400 0.148 0.000 2.316 54 D HA 0.134 4.772 4.640 -0.003 0.000 0.245 54 D C 1.043 177.393 176.300 0.083 0.000 1.171 54 D CA -0.242 53.810 54.000 0.087 0.000 0.856 54 D CB 1.316 42.153 40.800 0.061 0.000 1.090 54 D HN 0.371 nan 8.370 nan 0.000 0.476 55 V N 1.305 121.260 119.914 0.069 0.000 3.621 55 V HA 0.244 4.362 4.120 -0.003 0.000 0.263 55 V C 0.958 177.077 176.094 0.041 0.000 1.272 55 V CA -0.285 62.050 62.300 0.058 0.000 1.080 55 V CB -0.665 31.194 31.823 0.061 0.000 0.816 55 V HN 0.481 nan 8.190 nan 0.000 0.451 56 E N 1.564 121.786 120.200 0.037 0.000 2.608 56 E HA 0.228 4.576 4.350 -0.003 0.000 0.259 56 E C 1.438 178.053 176.600 0.024 0.000 0.951 56 E CA 1.111 57.528 56.400 0.028 0.000 0.945 56 E CB 0.237 29.952 29.700 0.024 0.000 0.916 56 E HN 0.766 nan 8.360 nan 0.000 0.477 57 G N 3.619 112.431 108.800 0.021 0.000 2.196 57 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.268 57 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.268 57 G C 0.177 175.088 174.900 0.018 0.000 0.975 57 G CA 1.037 46.147 45.100 0.017 0.000 0.648 57 G HN 0.513 nan 8.290 nan 0.000 0.538 58 K N -1.000 119.414 120.400 0.023 0.000 2.416 58 K HA 0.741 5.059 4.320 -0.003 0.000 0.244 58 K C 0.117 176.733 176.600 0.028 0.000 1.044 58 K CA -0.830 55.470 56.287 0.022 0.000 0.972 58 K CB 1.663 34.176 32.500 0.023 0.000 1.286 58 K HN 0.022 nan 8.250 nan 0.000 0.500 59 V N 1.229 121.161 119.914 0.031 0.000 2.630 59 V HA 0.359 4.477 4.120 -0.003 0.000 0.305 59 V C -0.671 175.459 176.094 0.060 0.000 1.046 59 V CA -0.817 61.510 62.300 0.045 0.000 0.934 59 V CB 1.855 33.706 31.823 0.047 0.000 1.003 59 V HN 0.364 nan 8.190 nan 0.000 0.451 60 V N 4.011 123.971 119.914 0.076 0.000 2.540 60 V HA 0.468 4.585 4.120 -0.003 0.000 0.302 60 V C -0.865 175.314 176.094 0.142 0.000 1.035 60 V CA -0.582 61.774 62.300 0.094 0.000 0.873 60 V CB 1.708 33.570 31.823 0.064 0.000 0.992 60 V HN 0.712 nan 8.190 nan 0.000 0.428 61 F N 5.611 125.568 119.950 0.011 0.000 2.444 61 F HA 0.793 5.319 4.527 -0.003 0.000 0.342 61 F C -0.498 175.316 175.800 0.024 0.000 1.121 61 F CA -0.339 57.669 58.000 0.014 0.000 0.997 61 F CB 1.422 40.415 39.000 -0.013 0.000 1.130 61 F HN 0.291 nan 8.300 nan 0.000 0.454 62 V N 4.797 124.470 119.914 -0.402 0.000 2.864 62 V HA 0.294 4.412 4.120 -0.003 0.000 0.314 62 V C 0.362 176.230 176.094 -0.377 0.000 1.073 62 V CA -0.702 61.465 62.300 -0.220 0.000 0.956 62 V CB 1.713 33.464 31.823 -0.120 0.000 1.023 62 V HN 0.800 nan 8.190 nan 0.000 0.435 63 T N 1.893 116.375 114.554 -0.121 0.000 3.163 63 T HA 0.602 4.950 4.350 -0.003 0.000 0.252 63 T C 0.109 174.776 174.700 -0.056 0.000 1.056 63 T CA 0.900 62.966 62.100 -0.057 0.000 0.947 63 T CB -0.266 68.643 68.868 0.068 0.000 1.016 63 T HN 0.995 nan 8.240 nan 0.000 0.554 64 A N 0.589 123.361 122.820 -0.080 0.000 2.566 64 A HA 0.628 4.946 4.320 -0.003 0.000 0.290 64 A C -1.181 176.336 177.584 -0.111 0.000 1.071 64 A CA -1.022 50.980 52.037 -0.058 0.000 0.658 64 A CB 0.920 19.898 19.000 -0.035 0.000 1.285 64 A HN 0.272 nan 8.150 nan 0.000 0.427 65 R N 0.758 121.181 120.500 -0.129 0.000 2.421 65 R HA 0.324 4.662 4.340 -0.003 0.000 0.305 65 R C -2.455 173.682 176.300 -0.272 0.000 1.039 65 R CA -1.154 54.771 56.100 -0.291 0.000 1.003 65 R CB -0.147 30.031 30.300 -0.203 0.000 0.959 65 R HN 0.364 nan 8.270 nan 0.000 0.427 66 P HA -0.081 nan 4.420 nan 0.000 0.266 66 P C 0.209 177.374 177.300 -0.226 0.000 1.195 66 P CA -0.307 62.639 63.100 -0.256 0.000 0.768 66 P CB 0.364 31.915 31.700 -0.248 0.000 0.838 67 C N 2.954 122.112 119.300 -0.237 0.000 2.480 67 C HA 0.282 4.740 4.460 -0.003 0.000 0.358 67 C C 2.093 176.996 174.990 -0.145 0.000 1.309 67 C CA -0.546 58.357 59.018 -0.191 0.000 2.465 67 C CB -1.036 26.541 27.740 -0.272 0.000 2.379 67 C HN 0.609 nan 8.230 nan 0.000 0.642 68 L N -0.012 121.150 121.223 -0.103 0.000 1.990 68 L HA -0.159 4.179 4.340 -0.003 0.000 0.213 68 L C 2.554 179.305 176.870 -0.199 0.000 1.072 68 L CA 2.230 56.975 54.840 -0.158 0.000 0.755 68 L CB -0.724 41.269 42.059 -0.110 0.000 0.889 68 L HN 0.934 nan 8.230 nan 0.000 0.432 69 Y N -0.461 119.724 120.300 -0.193 0.000 2.081 69 Y HA -0.391 4.157 4.550 -0.004 0.000 0.280 69 Y C 2.790 178.602 175.900 -0.147 0.000 1.163 69 Y CA 2.124 60.133 58.100 -0.153 0.000 1.135 69 Y CB -0.470 37.950 38.460 -0.067 0.000 0.970 69 Y HN 0.278 nan 8.280 nan 0.000 0.498 70 C N -0.520 118.800 119.300 0.033 0.000 2.413 70 C HA -0.226 4.232 4.460 -0.003 0.000 0.277 70 C C 2.994 177.946 174.990 -0.063 0.000 1.265 70 C CA 1.005 60.018 59.018 -0.008 0.000 1.752 70 C CB -1.765 25.939 27.740 -0.060 0.000 1.998 70 C HN 0.704 nan 8.230 nan 0.000 0.489 71 A N 0.713 123.461 122.820 -0.119 0.000 1.940 71 A HA -0.268 4.050 4.320 -0.003 0.000 0.219 71 A C 2.200 179.753 177.584 -0.051 0.000 1.176 71 A CA 2.141 54.133 52.037 -0.076 0.000 0.631 71 A CB -0.614 18.338 19.000 -0.080 0.000 0.814 71 A HN 0.699 nan 8.150 nan 0.000 0.446 72 R N -0.116 120.227 120.500 -0.261 0.000 2.092 72 R HA -0.105 4.233 4.340 -0.003 0.000 0.231 72 R C 1.925 178.187 176.300 -0.062 0.000 1.119 72 R CA 1.549 57.535 56.100 -0.190 0.000 0.970 72 R CB -0.273 29.771 30.300 -0.426 0.000 0.864 72 R HN 0.654 nan 8.270 nan 0.000 0.440 73 E N 0.876 121.029 120.200 -0.078 0.000 2.001 73 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 73 E C 2.131 178.744 176.600 0.020 0.000 1.002 73 E CA 1.714 58.106 56.400 -0.014 0.000 0.819 73 E CB -0.334 29.381 29.700 0.024 0.000 0.769 73 E HN 0.322 nan 8.360 nan 0.000 0.454 74 L N 0.980 122.219 121.223 0.027 0.000 2.034 74 L HA -0.305 4.033 4.340 -0.003 0.000 0.217 74 L C 2.674 179.573 176.870 0.049 0.000 1.077 74 L CA 1.573 56.436 54.840 0.039 0.000 0.769 74 L CB -0.726 41.354 42.059 0.035 0.000 0.890 74 L HN 0.164 nan 8.230 nan 0.000 0.435 75 A N -0.453 122.411 122.820 0.073 0.000 1.858 75 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 75 A C 2.194 179.810 177.584 0.053 0.000 1.190 75 A CA 1.760 53.845 52.037 0.080 0.000 0.617 75 A CB -0.519 18.576 19.000 0.159 0.000 0.827 75 A HN 0.331 nan 8.150 nan 0.000 0.443 76 E N -0.102 120.130 120.200 0.053 0.000 2.153 76 E HA -0.039 4.309 4.350 -0.003 0.000 0.194 76 E C 1.897 178.512 176.600 0.025 0.000 0.988 76 E CA 1.182 57.600 56.400 0.032 0.000 0.811 76 E CB -0.373 29.337 29.700 0.017 0.000 0.746 76 E HN 0.542 nan 8.360 nan 0.000 0.466 77 A N -1.238 121.600 122.820 0.029 0.000 2.208 77 A HA 0.353 4.671 4.320 -0.003 0.000 0.209 77 A C 1.633 179.234 177.584 0.029 0.000 1.161 77 A CA 1.011 53.066 52.037 0.030 0.000 0.782 77 A CB -0.187 18.835 19.000 0.037 0.000 0.816 77 A HN 0.307 nan 8.150 nan 0.000 0.477 78 G N -1.686 107.130 108.800 0.028 0.000 2.163 78 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.213 78 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.213 78 G C 0.163 175.077 174.900 0.025 0.000 0.991 78 G CA -0.102 45.012 45.100 0.023 0.000 0.653 78 G HN 0.706 nan 8.290 nan 0.000 0.518 79 V N 1.014 120.946 119.914 0.031 0.000 2.644 79 V HA 0.297 4.415 4.120 -0.003 0.000 0.305 79 V C 1.829 177.938 176.094 0.026 0.000 1.053 79 V CA 1.457 63.776 62.300 0.032 0.000 1.186 79 V CB 0.936 32.782 31.823 0.037 0.000 0.895 79 V HN 0.921 nan 8.190 nan 0.000 0.490 80 A N 4.382 127.216 122.820 0.024 0.000 1.911 80 A HA 0.496 4.814 4.320 -0.003 0.000 0.212 80 A C 1.123 178.719 177.584 0.020 0.000 1.189 80 A CA 1.011 53.059 52.037 0.018 0.000 0.639 80 A CB -0.107 18.902 19.000 0.015 0.000 0.839 80 A HN 1.064 nan 8.150 nan 0.000 0.449 81 G N -1.610 107.206 108.800 0.027 0.000 2.667 81 G HA2 0.520 4.478 3.960 -0.003 0.000 0.298 81 G HA3 0.520 4.478 3.960 -0.003 0.000 0.298 81 G C -1.693 173.235 174.900 0.047 0.000 1.377 81 G CA -0.281 44.838 45.100 0.031 0.000 0.964 81 G HN 0.360 nan 8.290 nan 0.000 0.493 82 V N 1.155 121.106 119.914 0.061 0.000 2.483 82 V HA 0.574 4.692 4.120 -0.003 0.000 0.297 82 V C -0.328 175.839 176.094 0.122 0.000 1.027 82 V CA -0.686 61.669 62.300 0.092 0.000 0.855 82 V CB 1.555 33.433 31.823 0.092 0.000 0.995 82 V HN 0.628 nan 8.190 nan 0.000 0.424 83 V N 5.964 125.916 119.914 0.063 0.000 2.581 83 V HA 0.746 4.864 4.120 -0.003 0.000 0.303 83 V C -0.855 175.089 176.094 -0.251 0.000 1.041 83 V CA -0.631 61.610 62.300 -0.099 0.000 0.907 83 V CB 1.631 33.460 31.823 0.010 0.000 0.994 83 V HN 0.939 nan 8.190 nan 0.000 0.442 84 Y N 1.780 121.829 120.300 -0.418 0.000 2.624 84 Y HA 0.731 5.279 4.550 -0.003 0.000 0.334 84 Y C -1.232 174.395 175.900 -0.456 0.000 1.155 84 Y CA -1.528 56.237 58.100 -0.558 0.000 1.046 84 Y CB 0.981 39.231 38.460 -0.350 0.000 1.316 84 Y HN 0.416 nan 8.280 nan 0.000 0.457 85 L N 2.333 123.388 121.223 -0.279 0.000 2.417 85 L HA 0.493 4.831 4.340 -0.003 0.000 0.268 85 L C 1.016 177.830 176.870 -0.094 0.000 1.158 85 L CA -0.427 54.277 54.840 -0.227 0.000 0.819 85 L CB 0.977 42.952 42.059 -0.140 0.000 1.112 85 L HN 1.083 nan 8.230 nan 0.000 0.458 86 G N 3.416 112.058 108.800 -0.262 0.000 2.985 86 G HA2 0.349 4.307 3.960 -0.003 0.000 0.282 86 G HA3 0.349 4.307 3.960 -0.003 0.000 0.282 86 G C 0.022 174.950 174.900 0.047 0.000 0.791 86 G CA -0.321 44.743 45.100 -0.059 0.000 1.934 86 G HN 0.594 nan 8.290 nan 0.000 0.563 87 R N 0.602 121.127 120.500 0.042 0.000 2.626 87 R HA 0.683 5.021 4.340 -0.003 0.000 0.274 87 R C 0.185 176.498 176.300 0.022 0.000 1.031 87 R CA -0.159 55.964 56.100 0.039 0.000 0.898 87 R CB 2.251 32.564 30.300 0.023 0.000 1.222 87 R HN 0.804 nan 8.270 nan 0.000 0.455 88 G N 1.387 110.205 108.800 0.030 0.000 2.756 88 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.678 88 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.678 88 G C -0.094 174.818 174.900 0.020 0.000 1.349 88 G CA -0.796 44.314 45.100 0.017 0.000 0.847 88 G HN 0.517 nan 8.290 nan 0.000 0.548 89 R N 0.344 120.851 120.500 0.013 0.000 2.334 89 R HA 0.194 4.532 4.340 -0.003 0.000 0.216 89 R C 1.602 177.908 176.300 0.010 0.000 0.905 89 R CA 0.573 56.685 56.100 0.020 0.000 1.064 89 R CB 0.147 30.458 30.300 0.019 0.000 1.046 89 R HN 1.027 nan 8.270 nan 0.000 0.508 90 G N 1.121 109.907 108.800 -0.023 0.000 2.305 90 G HA2 0.098 4.056 3.960 -0.003 0.000 0.243 90 G HA3 0.098 4.056 3.960 -0.003 0.000 0.243 90 G C 0.541 175.437 174.900 -0.008 0.000 1.288 90 G CA -0.333 44.733 45.100 -0.056 0.000 0.901 90 G HN 0.208 nan 8.290 nan 0.000 0.516 91 L N 3.220 124.456 121.223 0.022 0.000 2.872 91 L HA 0.190 4.528 4.340 -0.003 0.000 0.245 91 L C 2.339 179.289 176.870 0.134 0.000 1.211 91 L CA 0.127 55.057 54.840 0.150 0.000 1.013 91 L CB 0.373 42.492 42.059 0.099 0.000 1.326 91 L HN 0.744 nan 8.230 nan 0.000 0.525 92 G N 1.381 110.161 108.800 -0.034 0.000 2.402 92 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.216 92 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.216 92 G C -0.682 174.181 174.900 -0.062 0.000 1.162 92 G CA 0.540 45.600 45.100 -0.066 0.000 0.777 92 G HN 0.278 nan 8.290 nan 0.000 0.539 93 P HA -0.204 nan 4.420 nan 0.000 0.217 93 P C 1.069 178.214 177.300 -0.258 0.000 1.158 93 P CA 1.283 64.143 63.100 -0.400 0.000 0.887 93 P CB -0.192 31.079 31.700 -0.715 0.000 0.792 94 Y N -3.208 117.111 120.300 0.032 0.000 2.373 94 Y HA -0.122 4.427 4.550 -0.003 0.000 0.293 94 Y C 2.567 178.511 175.900 0.073 0.000 1.129 94 Y CA 0.889 59.020 58.100 0.051 0.000 1.226 94 Y CB -1.306 37.180 38.460 0.044 0.000 1.000 94 Y HN 0.023 nan 8.280 nan 0.000 0.549 95 Y N 0.155 120.511 120.300 0.092 0.000 2.337 95 Y HA -0.082 4.466 4.550 -0.004 0.000 0.293 95 Y C 1.741 177.644 175.900 0.005 0.000 1.123 95 Y CA 1.079 59.203 58.100 0.039 0.000 1.201 95 Y CB -0.300 38.168 38.460 0.015 0.000 1.011 95 Y HN 0.008 nan 8.280 nan 0.000 0.545 96 L N 0.029 121.316 121.223 0.107 0.000 2.056 96 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 96 L C 2.833 179.670 176.870 -0.056 0.000 1.078 96 L CA 1.059 55.903 54.840 0.007 0.000 0.749 96 L CB -0.998 41.089 42.059 0.046 0.000 0.901 96 L HN 0.303 nan 8.230 nan 0.000 0.433 97 A N 0.463 123.266 122.820 -0.027 0.000 1.902 97 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 97 A C 2.361 179.916 177.584 -0.048 0.000 1.181 97 A CA 1.583 53.607 52.037 -0.021 0.000 0.623 97 A CB -0.476 18.527 19.000 0.005 0.000 0.818 97 A HN 0.338 nan 8.150 nan 0.000 0.443 98 R N -0.153 120.300 120.500 -0.078 0.000 2.280 98 R HA 0.072 4.410 4.340 -0.003 0.000 0.207 98 R C 1.035 177.228 176.300 -0.178 0.000 1.043 98 R CA 0.938 56.972 56.100 -0.111 0.000 1.006 98 R CB -0.021 30.213 30.300 -0.111 0.000 0.885 98 R HN 0.386 nan 8.270 nan 0.000 0.467 99 S N -0.289 115.274 115.700 -0.228 0.000 2.582 99 S HA 0.180 4.648 4.470 -0.003 0.000 0.234 99 S C 0.810 175.342 174.600 -0.113 0.000 0.961 99 S CA 0.344 58.408 58.200 -0.227 0.000 0.953 99 S CB 1.239 64.231 63.200 -0.347 0.000 0.800 99 S HN 0.588 nan 8.310 nan 0.000 0.471 100 G N 1.244 109.997 108.800 -0.078 0.000 2.198 100 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 100 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 100 G C -0.018 174.865 174.900 -0.029 0.000 1.025 100 G CA 0.089 45.163 45.100 -0.044 0.000 0.769 100 G HN 0.447 nan 8.290 nan 0.000 0.507 101 V N 0.768 120.665 119.914 -0.029 0.000 2.370 101 V HA 0.302 4.420 4.120 -0.003 0.000 0.279 101 V C 0.750 176.846 176.094 0.003 0.000 1.029 101 V CA -0.820 61.477 62.300 -0.006 0.000 0.870 101 V CB 1.531 33.358 31.823 0.006 0.000 0.984 101 V HN 0.429 nan 8.190 nan 0.000 0.451 102 E N 3.408 123.613 120.200 0.007 0.000 2.417 102 E HA 0.280 4.628 4.350 -0.003 0.000 0.261 102 E C -0.525 176.088 176.600 0.021 0.000 1.000 102 E CA 0.006 56.410 56.400 0.008 0.000 0.919 102 E CB 1.024 30.727 29.700 0.005 0.000 0.955 102 E HN 0.587 nan 8.360 nan 0.000 0.455 103 V N 0.425 120.351 119.914 0.021 0.000 2.914 103 V HA 0.753 4.871 4.120 -0.003 0.000 0.314 103 V C -0.383 175.693 176.094 -0.029 0.000 1.084 103 V CA -0.991 61.341 62.300 0.054 0.000 0.963 103 V CB 2.130 34.019 31.823 0.110 0.000 1.025 103 V HN 0.356 nan 8.190 nan 0.000 0.432 104 V N 1.260 121.076 119.914 -0.162 0.000 2.851 104 V HA 0.404 4.522 4.120 -0.003 0.000 0.290 104 V C -0.793 174.826 176.094 -0.792 0.000 1.330 104 V CA -0.431 61.681 62.300 -0.313 0.000 0.944 104 V CB 1.750 33.456 31.823 -0.196 0.000 1.090 104 V HN 1.106 nan 8.190 nan 0.000 0.436 105 E N 3.326 123.099 120.200 -0.712 0.000 2.156 105 E HA 0.712 5.060 4.350 -0.003 0.000 0.279 105 E C -0.888 175.466 176.600 -0.410 0.000 0.965 105 E CA -0.563 55.323 56.400 -0.857 0.000 0.789 105 E CB 1.950 31.425 29.700 -0.376 0.000 1.098 105 E HN 0.723 nan 8.360 nan 0.000 0.397 106 V N 2.128 121.772 119.914 -0.451 0.000 2.680 106 V HA 0.512 4.630 4.120 -0.003 0.000 0.309 106 V C -0.726 175.166 176.094 -0.336 0.000 1.052 106 V CA -0.727 61.431 62.300 -0.236 0.000 0.908 106 V CB 1.804 33.551 31.823 -0.126 0.000 1.001 106 V HN 0.730 nan 8.190 nan 0.000 0.431 107 H N 2.969 122.020 119.070 -0.033 0.000 2.716 107 H HA 0.441 4.995 4.556 -0.004 0.000 0.260 107 H C -2.561 172.769 175.328 0.002 0.000 1.280 107 H CA -1.160 54.884 56.048 -0.007 0.000 1.506 107 H CB 1.582 31.342 29.762 -0.004 0.000 1.514 107 H HN 0.644 nan 8.280 nan 0.000 0.502 108 P HA -0.037 nan 4.420 nan 0.000 0.269 108 P C 0.844 178.180 177.300 0.061 0.000 1.215 108 P CA -0.233 62.900 63.100 0.056 0.000 0.780 108 P CB 1.056 32.775 31.700 0.031 0.000 0.898 109 D N -0.388 120.035 120.400 0.039 0.000 2.328 109 D HA 0.011 4.649 4.640 -0.003 0.000 0.226 109 D C -0.256 176.059 176.300 0.025 0.000 1.066 109 D CA 0.292 54.311 54.000 0.032 0.000 0.861 109 D CB 0.021 40.833 40.800 0.021 0.000 0.912 109 D HN 0.342 nan 8.370 nan 0.000 0.521 110 E N 0.739 120.954 120.200 0.024 0.000 2.336 110 E HA 0.458 4.806 4.350 -0.003 0.000 0.267 110 E C -2.403 174.212 176.600 0.026 0.000 0.906 110 E CA -2.004 54.407 56.400 0.019 0.000 0.781 110 E CB 1.592 31.295 29.700 0.005 0.000 1.261 110 E HN -0.072 nan 8.360 nan 0.000 0.436 111 P HA -0.014 nan 4.420 nan 0.000 0.270 111 P C 0.352 177.659 177.300 0.012 0.000 1.221 111 P CA 0.156 63.289 63.100 0.054 0.000 0.788 111 P CB 0.678 32.423 31.700 0.075 0.000 0.904 112 L N -0.520 120.689 121.223 -0.023 0.000 2.622 112 L HA 0.063 4.401 4.340 -0.003 0.000 0.233 112 L C 1.347 178.091 176.870 -0.211 0.000 1.156 112 L CA 0.809 55.548 54.840 -0.167 0.000 0.866 112 L CB -1.236 40.608 42.059 -0.359 0.000 0.980 112 L HN 0.769 nan 8.230 nan 0.000 0.448 113 G N -0.012 108.730 108.800 -0.098 0.000 2.392 113 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.290 113 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.290 113 G C -0.269 174.577 174.900 -0.090 0.000 1.032 113 G CA -0.382 44.685 45.100 -0.056 0.000 1.269 113 G HN 0.221 nan 8.290 nan 0.000 0.511 114 Y N 0.276 120.576 120.300 0.000 0.000 2.480 114 Y HA 0.282 4.830 4.550 -0.003 0.000 0.338 114 Y C 1.165 177.062 175.900 -0.005 0.000 1.220 114 Y CA 0.091 58.193 58.100 0.002 0.000 1.430 114 Y CB 0.621 39.086 38.460 0.009 0.000 1.311 114 Y HN 0.302 nan 8.280 nan 0.000 0.575 115 D N 4.238 124.732 120.400 0.156 0.000 2.256 115 D HA 0.194 4.832 4.640 -0.003 0.000 0.250 115 D C -2.387 173.957 176.300 0.073 0.000 1.093 115 D CA -1.619 52.427 54.000 0.078 0.000 0.882 115 D CB 0.662 41.489 40.800 0.046 0.000 1.185 115 D HN 0.194 nan 8.370 nan 0.000 0.437 116 P HA -0.033 nan 4.420 nan 0.000 0.266 116 P C -0.006 177.301 177.300 0.012 0.000 1.195 116 P CA -0.352 62.757 63.100 0.014 0.000 0.768 116 P CB 0.379 32.072 31.700 -0.012 0.000 0.838 117 V N -0.089 119.832 119.914 0.011 0.000 3.051 117 V HA 0.089 4.207 4.120 -0.003 0.000 0.306 117 V C 1.263 177.354 176.094 -0.006 0.000 1.083 117 V CA 0.103 62.412 62.300 0.014 0.000 1.104 117 V CB 0.131 31.968 31.823 0.024 0.000 1.027 117 V HN 0.442 nan 8.190 nan 0.000 0.483 118 D N 0.788 121.186 120.400 -0.003 0.000 2.117 118 D HA -0.045 4.593 4.640 -0.003 0.000 0.198 118 D C 0.994 177.277 176.300 -0.029 0.000 0.982 118 D CA 1.526 55.513 54.000 -0.022 0.000 0.828 118 D CB 0.316 41.109 40.800 -0.011 0.000 0.967 118 D HN 0.575 nan 8.370 nan 0.000 0.464 119 R N 0.964 121.464 120.500 -0.001 0.000 2.451 119 R HA 0.222 4.560 4.340 -0.003 0.000 0.307 119 R C -1.209 175.110 176.300 0.031 0.000 0.965 119 R CA -0.644 55.465 56.100 0.015 0.000 0.865 119 R CB 0.977 31.303 30.300 0.042 0.000 1.174 119 R HN -0.059 nan 8.270 nan 0.000 0.455 120 L N 6.117 127.350 121.223 0.018 0.000 2.395 120 L HA 0.156 4.494 4.340 -0.003 0.000 0.268 120 L C 0.536 177.498 176.870 0.153 0.000 1.223 120 L CA 0.341 55.208 54.840 0.045 0.000 1.093 120 L CB 0.333 42.355 42.059 -0.061 0.000 1.349 120 L HN 0.654 nan 8.230 nan 0.000 0.427 121 D N 1.978 122.460 120.400 0.136 0.000 2.097 121 D HA -0.064 4.574 4.640 -0.003 0.000 0.195 121 D C 0.249 176.659 176.300 0.183 0.000 0.989 121 D CA 1.267 55.358 54.000 0.151 0.000 0.827 121 D CB 0.247 41.103 40.800 0.094 0.000 0.966 121 D HN 0.295 nan 8.370 nan 0.000 0.456 122 V N 0.705 120.715 119.914 0.160 0.000 2.808 122 V HA 0.337 4.454 4.120 -0.003 0.000 0.308 122 V C -0.912 175.282 176.094 0.167 0.000 1.099 122 V CA -1.018 61.365 62.300 0.137 0.000 0.920 122 V CB 2.778 34.629 31.823 0.047 0.000 1.014 122 V HN -0.067 nan 8.190 nan 0.000 0.425 123 L N 4.843 126.183 121.223 0.194 0.000 2.349 123 L HA 0.665 5.003 4.340 -0.003 0.000 0.278 123 L C -1.045 175.892 176.870 0.112 0.000 0.996 123 L CA -0.167 54.781 54.840 0.180 0.000 0.825 123 L CB 1.430 43.680 42.059 0.320 0.000 1.243 123 L HN 0.695 nan 8.230 nan 0.000 0.412 124 L N 5.320 126.596 121.223 0.087 0.000 2.280 124 L HA 0.645 4.983 4.340 -0.003 0.000 0.287 124 L C -0.498 176.397 176.870 0.041 0.000 1.023 124 L CA -0.181 54.717 54.840 0.097 0.000 0.819 124 L CB 1.384 43.518 42.059 0.125 0.000 1.212 124 L HN 0.863 nan 8.230 nan 0.000 0.420 125 T N 1.244 115.820 114.554 0.038 0.000 2.885 125 T HA 0.775 5.123 4.350 -0.003 0.000 0.285 125 T C -0.652 174.038 174.700 -0.016 0.000 1.019 125 T CA -0.629 61.423 62.100 -0.080 0.000 1.010 125 T CB 1.891 70.729 68.868 -0.050 0.000 1.022 125 T HN 0.416 nan 8.240 nan 0.000 0.466 126 F N -1.422 118.437 119.950 -0.153 0.000 2.703 126 F HA 0.859 5.385 4.527 -0.003 0.000 0.308 126 F C -0.586 175.150 175.800 -0.108 0.000 1.126 126 F CA -1.119 56.773 58.000 -0.180 0.000 0.959 126 F CB 1.085 39.719 39.000 -0.610 0.000 1.297 126 F HN 1.004 nan 8.300 nan 0.000 0.441 127 G N -0.047 108.905 108.800 0.253 0.000 2.725 127 G HA2 0.753 4.711 3.960 -0.003 0.000 0.288 127 G HA3 0.753 4.711 3.960 -0.003 0.000 0.288 127 G C -0.166 174.852 174.900 0.196 0.000 1.399 127 G CA -0.414 44.775 45.100 0.147 0.000 0.859 127 G HN 2.060 nan 8.290 nan 0.000 0.479 128 G N 0.354 109.229 108.800 0.126 0.000 2.552 128 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.265 128 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.265 128 G C 0.348 175.332 174.900 0.140 0.000 1.234 128 G CA 0.390 45.557 45.100 0.112 0.000 0.944 128 G HN 1.922 nan 8.290 nan 0.000 0.568 129 N N 0.400 119.175 118.700 0.126 0.000 2.652 129 N HA -0.149 4.589 4.740 -0.003 0.000 0.281 129 N C -1.700 173.882 175.510 0.121 0.000 1.084 129 N CA 0.519 53.647 53.050 0.129 0.000 0.775 129 N CB 0.096 38.644 38.487 0.102 0.000 0.923 129 N HN 0.581 nan 8.380 nan 0.000 0.558 130 P HA -0.133 nan 4.420 nan 0.000 0.237 130 P C 0.136 177.359 177.300 -0.127 0.000 1.178 130 P CA 1.222 64.299 63.100 -0.040 0.000 0.766 130 P CB 0.106 31.729 31.700 -0.127 0.000 0.876 131 Y N -0.997 119.328 120.300 0.041 0.000 2.457 131 Y HA 0.220 4.768 4.550 -0.003 0.000 0.263 131 Y C 1.196 177.112 175.900 0.026 0.000 1.164 131 Y CA -0.565 57.554 58.100 0.031 0.000 1.274 131 Y CB 0.143 38.617 38.460 0.023 0.000 1.097 131 Y HN -0.112 nan 8.280 nan 0.000 0.523 132 L N 0.568 121.876 121.223 0.142 0.000 2.312 132 L HA 0.420 4.758 4.340 -0.003 0.000 0.281 132 L C 0.037 176.950 176.870 0.072 0.000 1.070 132 L CA 0.215 55.086 54.840 0.053 0.000 0.805 132 L CB 0.967 42.986 42.059 -0.066 0.000 1.174 132 L HN -0.128 nan 8.230 nan 0.000 0.434 133 T N 3.048 117.633 114.554 0.051 0.000 2.925 133 T HA 0.274 4.622 4.350 -0.003 0.000 0.285 133 T C 0.850 175.629 174.700 0.131 0.000 1.021 133 T CA -0.397 61.766 62.100 0.106 0.000 1.042 133 T CB 1.591 70.507 68.868 0.080 0.000 1.037 133 T HN 0.632 nan 8.240 nan 0.000 0.481 134 E N 0.913 121.245 120.200 0.219 0.000 2.110 134 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 134 E C 1.954 178.584 176.600 0.049 0.000 0.988 134 E CA 1.213 57.730 56.400 0.194 0.000 0.804 134 E CB 0.015 29.770 29.700 0.091 0.000 0.745 134 E HN 0.668 nan 8.360 nan 0.000 0.458 135 E N 0.548 120.761 120.200 0.023 0.000 2.077 135 E HA -0.204 4.143 4.350 -0.003 0.000 0.193 135 E C 1.529 178.131 176.600 0.003 0.000 0.989 135 E CA 1.119 57.511 56.400 -0.014 0.000 0.800 135 E CB -0.055 29.666 29.700 0.034 0.000 0.746 135 E HN 0.293 nan 8.360 nan 0.000 0.452 136 D N 0.342 120.752 120.400 0.017 0.000 2.103 136 D HA -0.171 4.467 4.640 -0.003 0.000 0.190 136 D C 2.125 178.428 176.300 0.006 0.000 0.997 136 D CA 1.090 55.095 54.000 0.009 0.000 0.833 136 D CB -0.457 40.337 40.800 -0.009 0.000 0.961 136 D HN 0.023 nan 8.370 nan 0.000 0.447 137 V N 1.520 121.419 119.914 -0.025 0.000 2.287 137 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 137 V C 2.514 178.638 176.094 0.051 0.000 1.053 137 V CA 2.033 64.331 62.300 -0.002 0.000 1.027 137 V CB -0.774 31.009 31.823 -0.067 0.000 0.646 137 V HN 0.225 nan 8.190 nan 0.000 0.447 138 A N -0.511 122.325 122.820 0.027 0.000 2.015 138 A HA 0.005 4.323 4.320 -0.003 0.000 0.219 138 A C 2.380 179.997 177.584 0.056 0.000 1.163 138 A CA 1.709 53.760 52.037 0.024 0.000 0.646 138 A CB -0.575 18.389 19.000 -0.060 0.000 0.806 138 A HN 0.569 nan 8.150 nan 0.000 0.448 139 A N 0.222 123.066 122.820 0.040 0.000 1.902 139 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 139 A C 2.181 179.842 177.584 0.127 0.000 1.181 139 A CA 2.055 54.131 52.037 0.066 0.000 0.623 139 A CB -0.409 18.614 19.000 0.039 0.000 0.818 139 A HN 0.473 nan 8.150 nan 0.000 0.443 140 R N -0.143 120.415 120.500 0.097 0.000 2.075 140 R HA -0.042 4.296 4.340 -0.003 0.000 0.232 140 R C 1.804 178.164 176.300 0.100 0.000 1.126 140 R CA 2.016 58.172 56.100 0.093 0.000 0.963 140 R CB -1.163 29.184 30.300 0.078 0.000 0.858 140 R HN 0.224 nan 8.270 nan 0.000 0.435 141 V N 0.477 120.455 119.914 0.106 0.000 2.255 141 V HA -0.268 3.849 4.120 -0.003 0.000 0.247 141 V C 1.990 178.141 176.094 0.095 0.000 1.051 141 V CA 2.116 64.467 62.300 0.084 0.000 1.018 141 V CB -0.824 31.048 31.823 0.081 0.000 0.641 141 V HN 0.416 nan 8.190 nan 0.000 0.445 142 Y N -0.019 120.290 120.300 0.014 0.000 2.102 142 Y HA -0.380 4.168 4.550 -0.003 0.000 0.280 142 Y C 2.631 178.551 175.900 0.032 0.000 1.178 142 Y CA 2.091 60.204 58.100 0.022 0.000 1.146 142 Y CB -0.818 37.656 38.460 0.023 0.000 0.968 142 Y HN 0.269 nan 8.280 nan 0.000 0.504 143 C N -0.036 119.345 119.300 0.134 0.000 2.432 143 C HA -0.178 4.280 4.460 -0.003 0.000 0.277 143 C C 2.825 177.806 174.990 -0.016 0.000 1.249 143 C CA 1.349 60.395 59.018 0.047 0.000 1.725 143 C CB -1.466 26.339 27.740 0.108 0.000 2.028 143 C HN 0.667 nan 8.230 nan 0.000 0.477 144 L N -0.060 121.165 121.223 0.003 0.000 1.994 144 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 144 L C 2.547 179.415 176.870 -0.003 0.000 1.071 144 L CA 1.501 56.341 54.840 -0.001 0.000 0.745 144 L CB -0.619 41.436 42.059 -0.006 0.000 0.892 144 L HN 0.388 nan 8.230 nan 0.000 0.431 145 L N -0.658 120.538 121.223 -0.046 0.000 2.005 145 L HA -0.194 4.144 4.340 -0.003 0.000 0.207 145 L C 2.879 179.798 176.870 0.081 0.000 1.072 145 L CA 1.991 56.825 54.840 -0.010 0.000 0.744 145 L CB -1.232 40.755 42.059 -0.120 0.000 0.895 145 L HN 0.465 nan 8.230 nan 0.000 0.433 146 T N -2.545 111.932 114.554 -0.127 0.000 2.788 146 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 146 T C 1.953 176.614 174.700 -0.064 0.000 1.044 146 T CA 1.120 63.123 62.100 -0.160 0.000 1.139 146 T CB -1.040 67.567 68.868 -0.435 0.000 0.867 146 T HN 0.402 nan 8.240 nan 0.000 0.454 147 G N 1.113 109.884 108.800 -0.049 0.000 2.450 147 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.220 147 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.220 147 G C 1.788 176.699 174.900 0.019 0.000 1.130 147 G CA 0.449 45.543 45.100 -0.010 0.000 0.760 147 G HN 0.432 nan 8.290 nan 0.000 0.557 148 R N -0.530 120.017 120.500 0.078 0.000 2.334 148 R HA 0.315 4.653 4.340 -0.003 0.000 0.216 148 R C 1.655 177.928 176.300 -0.045 0.000 0.905 148 R CA 0.509 56.657 56.100 0.079 0.000 1.064 148 R CB 0.100 30.554 30.300 0.256 0.000 1.046 148 R HN 0.385 nan 8.270 nan 0.000 0.508 149 G N -1.059 107.722 108.800 -0.032 0.000 2.176 149 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.232 149 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.232 149 G C 0.056 174.866 174.900 -0.149 0.000 0.986 149 G CA -0.301 44.728 45.100 -0.119 0.000 0.643 149 G HN 0.208 nan 8.290 nan 0.000 0.522 150 F N 1.461 121.384 119.950 -0.046 0.000 2.406 150 F HA 0.555 5.080 4.527 -0.003 0.000 0.327 150 F C 0.650 176.424 175.800 -0.044 0.000 1.153 150 F CA -0.146 57.833 58.000 -0.035 0.000 1.218 150 F CB 0.701 39.684 39.000 -0.029 0.000 1.215 150 F HN -0.095 nan 8.300 nan 0.000 0.570 151 D N 0.720 121.232 120.400 0.187 0.000 2.350 151 D HA 0.715 5.353 4.640 -0.003 0.000 0.245 151 D C -0.982 175.392 176.300 0.123 0.000 1.036 151 D CA -0.317 53.749 54.000 0.111 0.000 0.848 151 D CB 1.997 42.842 40.800 0.075 0.000 1.307 151 D HN 0.640 nan 8.370 nan 0.000 0.469 152 A N 1.510 124.389 122.820 0.097 0.000 2.594 152 A HA 0.480 4.798 4.320 -0.003 0.000 0.296 152 A C -1.694 175.950 177.584 0.100 0.000 1.061 152 A CA -0.861 51.228 52.037 0.088 0.000 0.689 152 A CB 1.241 20.277 19.000 0.060 0.000 1.280 152 A HN 0.337 nan 8.150 nan 0.000 0.406 153 D N 0.994 121.446 120.400 0.086 0.000 2.249 153 D HA 0.599 5.237 4.640 -0.003 0.000 0.246 153 D C -0.515 175.831 176.300 0.076 0.000 1.114 153 D CA 0.458 54.511 54.000 0.089 0.000 0.854 153 D CB 1.097 41.941 40.800 0.074 0.000 1.132 153 D HN 0.418 nan 8.370 nan 0.000 0.461 154 I N 1.539 122.157 120.570 0.079 0.000 2.418 154 I HA 0.513 4.681 4.170 -0.003 0.000 0.287 154 I C -0.437 175.670 176.117 -0.017 0.000 1.008 154 I CA -0.978 60.348 61.300 0.043 0.000 1.104 154 I CB 1.849 39.893 38.000 0.074 0.000 1.264 154 I HN 0.326 nan 8.210 nan 0.000 0.438 155 A N 8.903 131.700 122.820 -0.037 0.000 2.277 155 A HA 0.716 5.034 4.320 -0.003 0.000 0.318 155 A C -2.662 174.820 177.584 -0.170 0.000 1.339 155 A CA -1.547 50.437 52.037 -0.089 0.000 0.875 155 A CB 0.328 19.333 19.000 0.008 0.000 1.158 155 A HN 0.338 nan 8.150 nan 0.000 0.514 156 P HA 0.385 nan 4.420 nan 0.000 0.286 156 P C 0.271 177.466 177.300 -0.175 0.000 1.269 156 P CA 0.714 63.635 63.100 -0.298 0.000 0.787 156 P CB 1.458 32.915 31.700 -0.406 0.000 0.920 157 A N 3.641 126.423 122.820 -0.062 0.000 2.610 157 A HA -0.117 4.201 4.320 -0.003 0.000 0.299 157 A C -1.729 175.885 177.584 0.050 0.000 1.487 157 A CA -0.231 51.804 52.037 -0.003 0.000 0.743 157 A CB -2.455 16.572 19.000 0.046 0.000 1.070 157 A HN 0.519 nan 8.150 nan 0.000 0.439 158 P HA 0.146 nan 4.420 nan 0.000 0.263 158 P C 0.448 177.771 177.300 0.038 0.000 1.175 158 P CA 1.218 64.351 63.100 0.054 0.000 0.761 158 P CB 0.103 31.814 31.700 0.017 0.000 0.794 159 E N 1.780 122.008 120.200 0.047 0.000 2.494 159 E HA -0.311 4.037 4.350 -0.003 0.000 0.249 159 E C 0.016 176.628 176.600 0.020 0.000 1.184 159 E CA 0.418 56.831 56.400 0.022 0.000 0.727 159 E CB -1.693 28.008 29.700 0.001 0.000 1.281 159 E HN 0.555 nan 8.360 nan 0.000 0.405 160 N N -1.848 116.878 118.700 0.044 0.000 2.782 160 N HA -0.212 4.526 4.740 -0.003 0.000 0.251 160 N C -0.196 175.318 175.510 0.006 0.000 1.101 160 N CA 1.372 54.444 53.050 0.036 0.000 0.764 160 N CB -1.421 37.079 38.487 0.022 0.000 1.122 160 N HN 0.361 nan 8.380 nan 0.000 0.561 161 L N 1.516 122.734 121.223 -0.009 0.000 2.361 161 L HA 0.168 4.506 4.340 -0.003 0.000 0.278 161 L C 1.327 178.154 176.870 -0.072 0.000 1.113 161 L CA -0.202 54.614 54.840 -0.040 0.000 0.849 161 L CB 0.694 42.725 42.059 -0.047 0.000 1.155 161 L HN 0.171 nan 8.230 nan 0.000 0.452 162 S N 1.584 117.231 115.700 -0.088 0.000 2.592 162 S HA 0.489 4.957 4.470 -0.003 0.000 0.271 162 S C 1.092 175.528 174.600 -0.274 0.000 1.326 162 S CA -0.015 58.104 58.200 -0.135 0.000 1.024 162 S CB 1.469 64.612 63.200 -0.095 0.000 0.921 162 S HN 1.058 nan 8.310 nan 0.000 0.527 163 G N 1.090 109.585 108.800 -0.508 0.000 2.153 163 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.252 163 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.252 163 G C -0.073 174.295 174.900 -0.886 0.000 0.994 163 G CA 0.388 44.871 45.100 -1.027 0.000 0.698 163 G HN 1.298 nan 8.290 nan 0.000 0.521 164 R N -1.650 118.537 120.500 -0.521 0.000 2.626 164 R HA 0.717 5.055 4.340 -0.003 0.000 0.274 164 R C -1.629 174.595 176.300 -0.126 0.000 1.031 164 R CA -0.886 55.049 56.100 -0.275 0.000 0.898 164 R CB 1.948 32.149 30.300 -0.164 0.000 1.222 164 R HN 0.373 nan 8.270 nan 0.000 0.455 165 V N 2.203 122.088 119.914 -0.049 0.000 2.577 165 V HA 0.385 4.503 4.120 -0.003 0.000 0.303 165 V C -0.550 175.550 176.094 0.010 0.000 1.042 165 V CA -0.787 61.507 62.300 -0.009 0.000 0.872 165 V CB 1.859 33.704 31.823 0.038 0.000 0.998 165 V HN 0.801 nan 8.190 nan 0.000 0.423 166 E N 4.191 124.393 120.200 0.003 0.000 2.179 166 E HA 0.689 5.037 4.350 -0.003 0.000 0.275 166 E C -1.426 175.193 176.600 0.031 0.000 0.945 166 E CA -0.706 55.708 56.400 0.024 0.000 0.792 166 E CB 2.666 32.373 29.700 0.013 0.000 1.125 166 E HN 0.506 nan 8.360 nan 0.000 0.397 167 I N 2.603 123.201 120.570 0.047 0.000 2.466 167 I HA 0.292 4.460 4.170 -0.003 0.000 0.289 167 I C -0.466 175.682 176.117 0.052 0.000 1.026 167 I CA -0.296 61.029 61.300 0.042 0.000 1.078 167 I CB 1.652 39.667 38.000 0.025 0.000 1.249 167 I HN 0.383 nan 8.210 nan 0.000 0.429 168 M N 7.154 126.785 119.600 0.051 0.000 2.072 168 M HA 0.510 4.988 4.480 -0.003 0.000 0.331 168 M C -1.486 174.850 176.300 0.061 0.000 1.004 168 M CA -0.761 54.573 55.300 0.057 0.000 0.952 168 M CB 1.140 33.771 32.600 0.052 0.000 1.511 168 M HN 0.319 nan 8.290 nan 0.000 0.422 169 V N 5.097 125.050 119.914 0.065 0.000 2.408 169 V HA 0.200 4.318 4.120 -0.003 0.000 0.267 169 V C 1.188 177.339 176.094 0.095 0.000 1.047 169 V CA 0.031 62.382 62.300 0.084 0.000 0.937 169 V CB 0.719 32.599 31.823 0.094 0.000 0.999 169 V HN 0.962 nan 8.190 nan 0.000 0.472 170 T N 1.709 116.321 114.554 0.097 0.000 3.023 170 T HA 0.266 4.614 4.350 -0.003 0.000 0.253 170 T C 0.535 175.283 174.700 0.079 0.000 1.038 170 T CA -0.217 61.931 62.100 0.080 0.000 0.962 170 T CB 0.143 69.053 68.868 0.070 0.000 1.018 170 T HN 0.543 nan 8.240 nan 0.000 0.521 171 R N -0.045 120.518 120.500 0.106 0.000 2.603 171 R HA 0.509 4.847 4.340 -0.003 0.000 0.280 171 R C -0.648 175.718 176.300 0.110 0.000 1.185 171 R CA 0.316 56.462 56.100 0.077 0.000 1.039 171 R CB 0.883 31.208 30.300 0.042 0.000 1.247 171 R HN 0.522 nan 8.270 nan 0.000 0.413 172 G N 2.381 111.219 108.800 0.062 0.000 2.555 172 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.686 172 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.686 172 G C -1.700 173.315 174.900 0.193 0.000 1.275 172 G CA -0.575 44.551 45.100 0.044 0.000 0.871 172 G HN 0.601 nan 8.290 nan 0.000 0.603 173 D N 0.920 121.451 120.400 0.218 0.000 2.295 173 D HA 0.564 5.202 4.640 -0.003 0.000 0.248 173 D C -0.681 175.756 176.300 0.228 0.000 1.154 173 D CA -1.964 52.147 54.000 0.185 0.000 0.857 173 D CB 1.608 42.482 40.800 0.123 0.000 1.117 173 D HN 0.023 nan 8.370 nan 0.000 0.468 174 P HA -0.158 nan 4.420 nan 0.000 0.216 174 P C 0.654 177.982 177.300 0.045 0.000 1.154 174 P CA 1.076 64.220 63.100 0.074 0.000 0.865 174 P CB 0.280 32.020 31.700 0.067 0.000 0.789 175 D N -0.906 119.529 120.400 0.059 0.000 2.178 175 D HA -0.152 4.486 4.640 -0.003 0.000 0.201 175 D C 1.868 178.200 176.300 0.053 0.000 0.980 175 D CA 0.942 54.965 54.000 0.039 0.000 0.842 175 D CB -0.356 40.466 40.800 0.037 0.000 0.948 175 D HN 0.189 nan 8.370 nan 0.000 0.472 176 E N 0.805 121.074 120.200 0.116 0.000 2.106 176 E HA -0.072 4.276 4.350 -0.003 0.000 0.192 176 E C 2.060 178.737 176.600 0.128 0.000 0.984 176 E CA 0.560 57.066 56.400 0.176 0.000 0.806 176 E CB -0.134 29.739 29.700 0.288 0.000 0.750 176 E HN 0.199 nan 8.360 nan 0.000 0.458 177 A N 0.807 123.616 122.820 -0.019 0.000 1.898 177 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 177 A C 2.430 179.880 177.584 -0.222 0.000 1.181 177 A CA 1.650 53.428 52.037 -0.432 0.000 0.620 177 A CB -0.706 17.980 19.000 -0.523 0.000 0.819 177 A HN 0.212 nan 8.150 nan 0.000 0.442 178 V N -0.221 119.632 119.914 -0.102 0.000 2.809 178 V HA -0.154 3.964 4.120 -0.003 0.000 0.256 178 V C 1.984 178.055 176.094 -0.039 0.000 1.080 178 V CA 2.523 64.786 62.300 -0.062 0.000 1.102 178 V CB -0.395 31.404 31.823 -0.040 0.000 0.705 178 V HN 0.712 nan 8.190 nan 0.000 0.475 179 E N -0.165 120.023 120.200 -0.020 0.000 2.051 179 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 179 E C 2.127 178.723 176.600 -0.007 0.000 0.991 179 E CA 1.798 58.197 56.400 -0.002 0.000 0.799 179 E CB -0.215 29.498 29.700 0.023 0.000 0.748 179 E HN 0.619 nan 8.360 nan 0.000 0.449 180 L N 1.010 122.226 121.223 -0.011 0.000 2.046 180 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 180 L C 2.120 178.971 176.870 -0.033 0.000 1.077 180 L CA 1.594 56.427 54.840 -0.012 0.000 0.747 180 L CB -0.418 41.636 42.059 -0.008 0.000 0.896 180 L HN 0.214 nan 8.230 nan 0.000 0.432 181 L N -0.800 120.391 121.223 -0.053 0.000 2.027 181 L HA -0.191 4.147 4.340 -0.003 0.000 0.206 181 L C 2.577 179.433 176.870 -0.023 0.000 1.074 181 L CA 1.336 56.155 54.840 -0.034 0.000 0.745 181 L CB -0.679 41.364 42.059 -0.028 0.000 0.898 181 L HN 0.213 nan 8.230 nan 0.000 0.433 182 K N 0.011 120.399 120.400 -0.020 0.000 2.228 182 K HA -0.258 4.060 4.320 -0.003 0.000 0.205 182 K C 1.868 178.447 176.600 -0.034 0.000 1.045 182 K CA 1.669 57.945 56.287 -0.018 0.000 0.931 182 K CB -0.037 32.454 32.500 -0.015 0.000 0.727 182 K HN 0.330 nan 8.250 nan 0.000 0.458 183 E N -0.083 120.096 120.200 -0.034 0.000 2.481 183 E HA -0.059 4.289 4.350 -0.003 0.000 0.198 183 E C 0.678 177.248 176.600 -0.050 0.000 1.027 183 E CA 0.217 56.595 56.400 -0.037 0.000 0.900 183 E CB 0.545 30.232 29.700 -0.022 0.000 0.993 183 E HN 0.083 nan 8.360 nan 0.000 0.482 184 E N -0.180 119.983 120.200 -0.060 0.000 2.562 184 E HA 0.249 4.597 4.350 -0.003 0.000 0.214 184 E C -0.409 176.113 176.600 -0.129 0.000 0.979 184 E CA 0.063 56.420 56.400 -0.072 0.000 1.002 184 E CB 0.784 30.457 29.700 -0.044 0.000 1.048 184 E HN 0.146 nan 8.360 nan 0.000 0.488 185 L N 0.282 121.404 121.223 -0.170 0.000 2.574 185 L HA 0.328 4.666 4.340 -0.003 0.000 0.258 185 L C -2.004 174.647 176.870 -0.365 0.000 1.520 185 L CA -1.195 53.428 54.840 -0.361 0.000 0.775 185 L CB 1.120 43.004 42.059 -0.292 0.000 1.028 185 L HN -0.088 nan 8.230 nan 0.000 0.516 186 P HA -0.185 nan 4.420 nan 0.000 0.217 186 P C 1.679 178.887 177.300 -0.153 0.000 1.151 186 P CA 1.202 64.206 63.100 -0.161 0.000 0.849 186 P CB 0.337 31.960 31.700 -0.127 0.000 0.787 187 V N -2.402 117.344 119.914 -0.280 0.000 2.871 187 V HA -0.078 4.040 4.120 -0.003 0.000 0.256 187 V C 1.018 177.209 176.094 0.163 0.000 1.082 187 V CA 0.951 63.189 62.300 -0.103 0.000 1.105 187 V CB -0.985 30.768 31.823 -0.116 0.000 0.713 187 V HN -0.101 nan 8.190 nan 0.000 0.473 188 F N 0.200 120.178 119.950 0.048 0.000 2.377 188 F HA 0.622 5.147 4.527 -0.003 0.000 0.328 188 F C 0.628 176.467 175.800 0.065 0.000 1.094 188 F CA -1.921 56.133 58.000 0.090 0.000 1.093 188 F CB 0.183 39.249 39.000 0.111 0.000 1.214 188 F HN -0.164 nan 8.300 nan 0.000 0.518 189 R N 2.588 123.252 120.500 0.275 0.000 2.308 189 R HA 0.518 4.856 4.340 -0.003 0.000 0.305 189 R C -1.100 175.276 176.300 0.126 0.000 1.053 189 R CA -0.343 55.844 56.100 0.145 0.000 0.957 189 R CB 0.076 30.436 30.300 0.100 0.000 1.022 189 R HN 0.723 nan 8.270 nan 0.000 0.461 190 I N 4.980 125.595 120.570 0.075 0.000 2.478 190 I HA 0.412 4.579 4.170 -0.003 0.000 0.287 190 I C 0.131 176.236 176.117 -0.021 0.000 1.042 190 I CA -0.621 60.708 61.300 0.049 0.000 1.067 190 I CB 2.006 40.037 38.000 0.051 0.000 1.233 190 I HN 0.317 nan 8.210 nan 0.000 0.431 191 R N 3.891 124.357 120.500 -0.056 0.000 2.637 191 R HA 0.638 4.976 4.340 -0.003 0.000 0.291 191 R C -0.718 175.410 176.300 -0.287 0.000 0.963 191 R CA -1.047 54.916 56.100 -0.229 0.000 0.901 191 R CB 2.547 32.649 30.300 -0.330 0.000 1.160 191 R HN 0.396 nan 8.270 nan 0.000 0.457 192 R N 2.254 122.525 120.500 -0.381 0.000 2.460 192 R HA 0.379 4.717 4.340 -0.003 0.000 0.303 192 R C -1.606 174.426 176.300 -0.447 0.000 0.968 192 R CA -0.250 55.694 56.100 -0.259 0.000 0.889 192 R CB 0.637 30.859 30.300 -0.130 0.000 1.123 192 R HN 0.358 nan 8.270 nan 0.000 0.455 193 F N 4.869 124.840 119.950 0.034 0.000 2.482 193 F HA 0.335 4.860 4.527 -0.003 0.000 0.331 193 F C 0.465 176.294 175.800 0.048 0.000 1.115 193 F CA -0.850 57.176 58.000 0.044 0.000 0.955 193 F CB 1.707 40.738 39.000 0.051 0.000 1.136 193 F HN 0.416 nan 8.300 nan 0.000 0.452 194 L N 3.573 124.928 121.223 0.220 0.000 2.209 194 L HA 0.208 4.546 4.340 -0.003 0.000 0.207 194 L C 0.388 177.351 176.870 0.154 0.000 1.094 194 L CA 0.855 55.779 54.840 0.141 0.000 0.790 194 L CB -0.261 41.850 42.059 0.087 0.000 0.932 194 L HN 0.437 nan 8.230 nan 0.000 0.447 195 I N -4.640 116.047 120.570 0.196 0.000 2.582 195 I HA 0.636 4.804 4.170 -0.003 0.000 0.292 195 I C -0.626 175.639 176.117 0.247 0.000 1.066 195 I CA -0.475 60.948 61.300 0.204 0.000 1.053 195 I CB 2.218 40.305 38.000 0.145 0.000 1.241 195 I HN -0.271 nan 8.210 nan 0.000 0.421 196 S N 3.141 118.994 115.700 0.256 0.000 2.677 196 S HA 0.939 5.407 4.470 -0.003 0.000 0.283 196 S C -0.426 174.197 174.600 0.038 0.000 1.159 196 S CA 0.081 58.358 58.200 0.128 0.000 1.001 196 S CB 1.495 64.721 63.200 0.044 0.000 1.032 196 S HN 1.375 nan 8.310 nan 0.000 0.487 197 G N 2.651 111.293 108.800 -0.264 0.000 2.321 197 G HA2 0.348 4.306 3.960 -0.003 0.000 0.296 197 G HA3 0.348 4.306 3.960 -0.003 0.000 0.296 197 G C -2.083 172.211 174.900 -1.011 0.000 1.287 197 G CA -0.746 43.933 45.100 -0.701 0.000 0.846 197 G HN 0.538 nan 8.290 nan 0.000 0.508 198 E N 0.276 119.955 120.200 -0.869 0.000 2.035 198 E HA 0.501 4.849 4.350 -0.003 0.000 0.271 198 E C -1.101 175.181 176.600 -0.530 0.000 0.953 198 E CA -0.221 55.853 56.400 -0.544 0.000 0.777 198 E CB 0.850 30.384 29.700 -0.277 0.000 1.104 198 E HN 0.229 nan 8.360 nan 0.000 0.408 199 F N 1.003 120.941 119.950 -0.019 0.000 2.507 199 F HA 0.299 4.824 4.527 -0.003 0.000 0.327 199 F C 0.889 176.661 175.800 -0.046 0.000 1.068 199 F CA -1.192 56.801 58.000 -0.012 0.000 0.965 199 F CB 0.859 39.875 39.000 0.026 0.000 1.192 199 F HN 0.209 nan 8.300 nan 0.000 0.476 200 D N 0.696 121.202 120.400 0.177 0.000 2.371 200 D HA 0.171 4.809 4.640 -0.003 0.000 0.242 200 D C 1.372 177.716 176.300 0.073 0.000 1.218 200 D CA -0.173 53.866 54.000 0.065 0.000 0.945 200 D CB 0.717 41.553 40.800 0.059 0.000 1.137 200 D HN 0.324 nan 8.370 nan 0.000 0.464 201 R N 0.775 121.269 120.500 -0.010 0.000 2.096 201 R HA -0.115 4.223 4.340 -0.003 0.000 0.235 201 R C 1.156 177.594 176.300 0.229 0.000 1.127 201 R CA 1.093 57.217 56.100 0.039 0.000 0.968 201 R CB -0.352 29.898 30.300 -0.084 0.000 0.861 201 R HN 0.461 nan 8.270 nan 0.000 0.440 202 D N 0.798 121.282 120.400 0.139 0.000 2.097 202 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 202 D C 1.820 178.164 176.300 0.074 0.000 0.989 202 D CA 1.148 55.214 54.000 0.109 0.000 0.827 202 D CB -0.156 40.686 40.800 0.071 0.000 0.966 202 D HN 0.368 nan 8.370 nan 0.000 0.456 203 E N -0.185 120.061 120.200 0.076 0.000 2.110 203 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 203 E C 1.966 178.487 176.600 -0.133 0.000 0.988 203 E CA 0.340 56.753 56.400 0.022 0.000 0.804 203 E CB -0.034 29.768 29.700 0.171 0.000 0.745 203 E HN 0.122 nan 8.360 nan 0.000 0.458 204 L N 1.274 122.490 121.223 -0.011 0.000 2.005 204 L HA -0.129 4.209 4.340 -0.003 0.000 0.207 204 L C 2.416 179.303 176.870 0.027 0.000 1.072 204 L CA 1.718 56.539 54.840 -0.032 0.000 0.744 204 L CB -0.375 41.844 42.059 0.266 0.000 0.895 204 L HN -0.084 nan 8.230 nan 0.000 0.433 205 R N -0.730 119.854 120.500 0.140 0.000 2.185 205 R HA -0.230 4.108 4.340 -0.003 0.000 0.247 205 R C 2.167 178.446 176.300 -0.034 0.000 1.159 205 R CA 2.045 58.170 56.100 0.042 0.000 0.988 205 R CB -0.248 30.079 30.300 0.045 0.000 0.871 205 R HN 0.592 nan 8.270 nan 0.000 0.458 206 E N -0.576 119.593 120.200 -0.052 0.000 2.127 206 E HA -0.040 4.308 4.350 -0.003 0.000 0.191 206 E C 1.848 178.389 176.600 -0.099 0.000 0.964 206 E CA -0.097 56.264 56.400 -0.066 0.000 0.832 206 E CB 0.228 29.898 29.700 -0.050 0.000 0.790 206 E HN 0.213 nan 8.360 nan 0.000 0.465 207 R N 0.759 121.158 120.500 -0.169 0.000 2.105 207 R HA -0.118 4.220 4.340 -0.003 0.000 0.239 207 R C 2.316 178.542 176.300 -0.122 0.000 1.135 207 R CA 0.830 56.815 56.100 -0.191 0.000 0.967 207 R CB -0.771 29.291 30.300 -0.397 0.000 0.861 207 R HN 0.326 nan 8.270 nan 0.000 0.442 208 I N 0.644 121.150 120.570 -0.107 0.000 2.142 208 I HA -0.270 3.898 4.170 -0.003 0.000 0.240 208 I C 2.282 178.353 176.117 -0.077 0.000 1.078 208 I CA 1.147 62.405 61.300 -0.071 0.000 1.343 208 I CB -0.251 37.718 38.000 -0.051 0.000 1.046 208 I HN 0.062 nan 8.210 nan 0.000 0.405 209 L N 0.143 121.318 121.223 -0.080 0.000 2.265 209 L HA -0.214 4.124 4.340 -0.003 0.000 0.215 209 L C 2.372 179.204 176.870 -0.064 0.000 1.117 209 L CA 1.296 56.089 54.840 -0.078 0.000 0.782 209 L CB -0.352 41.664 42.059 -0.071 0.000 0.914 209 L HN 0.399 nan 8.230 nan 0.000 0.441 210 E N -0.907 119.258 120.200 -0.059 0.000 2.413 210 E HA -0.103 4.245 4.350 -0.003 0.000 0.203 210 E C 0.615 177.192 176.600 -0.038 0.000 0.957 210 E CA 0.399 56.772 56.400 -0.045 0.000 0.950 210 E CB 0.557 30.231 29.700 -0.044 0.000 0.957 210 E HN 0.316 nan 8.360 nan 0.000 0.497 211 D N -1.003 119.372 120.400 -0.041 0.000 2.525 211 D HA 0.207 4.845 4.640 -0.003 0.000 0.231 211 D C 1.061 177.348 176.300 -0.022 0.000 1.216 211 D CA 0.027 54.013 54.000 -0.025 0.000 0.813 211 D CB 0.857 41.648 40.800 -0.015 0.000 1.108 211 D HN 0.092 nan 8.370 nan 0.000 0.524 212 I N -0.155 120.392 120.570 -0.039 0.000 3.873 212 I HA 0.040 4.208 4.170 -0.003 0.000 0.284 212 I C 2.059 178.131 176.117 -0.076 0.000 1.186 212 I CA 0.422 61.697 61.300 -0.042 0.000 1.362 212 I CB -0.371 37.609 38.000 -0.034 0.000 1.432 212 I HN -0.053 nan 8.210 nan 0.000 0.454 213 E N 3.929 124.069 120.200 -0.099 0.000 2.086 213 E HA -0.194 4.154 4.350 -0.003 0.000 0.200 213 E C -1.118 175.424 176.600 -0.097 0.000 1.012 213 E CA 2.259 58.582 56.400 -0.129 0.000 0.812 213 E CB -1.595 28.033 29.700 -0.120 0.000 0.743 213 E HN 0.231 nan 8.360 nan 0.000 0.453 214 P HA -0.018 nan 4.420 nan 0.000 0.239 214 P C -0.100 177.177 177.300 -0.040 0.000 1.184 214 P CA 1.041 64.112 63.100 -0.048 0.000 0.760 214 P CB 0.014 31.692 31.700 -0.036 0.000 0.884 215 R N -1.326 119.148 120.500 -0.044 0.000 2.543 215 R HA 0.327 4.665 4.340 -0.003 0.000 0.323 215 R C 0.343 176.623 176.300 -0.033 0.000 1.002 215 R CA -0.274 55.808 56.100 -0.030 0.000 1.106 215 R CB 0.221 30.508 30.300 -0.022 0.000 1.280 215 R HN 0.169 nan 8.270 nan 0.000 0.549 216 I N 1.701 122.239 120.570 -0.053 0.000 2.395 216 I HA 0.117 4.285 4.170 -0.003 0.000 0.289 216 I C -0.456 175.650 176.117 -0.019 0.000 1.023 216 I CA -0.861 60.409 61.300 -0.050 0.000 1.350 216 I CB 1.135 39.058 38.000 -0.128 0.000 1.409 216 I HN -0.055 nan 8.210 nan 0.000 0.507 217 L N 6.798 128.028 121.223 0.011 0.000 2.280 217 L HA 0.365 4.703 4.340 -0.003 0.000 0.287 217 L C -0.487 176.416 176.870 0.056 0.000 1.023 217 L CA -0.174 54.680 54.840 0.024 0.000 0.819 217 L CB 0.861 42.932 42.059 0.021 0.000 1.212 217 L HN 0.453 nan 8.230 nan 0.000 0.420 218 D N 6.013 126.449 120.400 0.060 0.000 2.362 218 D HA 0.265 4.903 4.640 -0.003 0.000 0.242 218 D C -2.072 174.271 176.300 0.072 0.000 1.132 218 D CA -0.469 53.591 54.000 0.100 0.000 0.907 218 D CB 0.597 41.449 40.800 0.087 0.000 1.195 218 D HN 0.359 nan 8.370 nan 0.000 0.429 219 P HA 0.276 nan 4.420 nan 0.000 0.278 219 P C -0.929 176.469 177.300 0.164 0.000 1.266 219 P CA -0.551 62.618 63.100 0.115 0.000 0.807 219 P CB 0.591 32.306 31.700 0.025 0.000 1.094 220 F N -1.518 118.427 119.950 -0.009 0.000 2.618 220 F HA 0.881 5.406 4.527 -0.004 0.000 0.332 220 F C -1.255 174.540 175.800 -0.008 0.000 1.061 220 F CA -1.318 56.677 58.000 -0.009 0.000 0.974 220 F CB 1.301 40.295 39.000 -0.010 0.000 1.310 220 F HN 0.485 nan 8.300 nan 0.000 0.491 221 A N 1.084 123.829 122.820 -0.125 0.000 2.498 221 A HA 0.742 5.060 4.320 -0.003 0.000 0.298 221 A C -1.754 175.863 177.584 0.055 0.000 1.075 221 A CA -0.858 51.046 52.037 -0.222 0.000 0.714 221 A CB 1.647 20.567 19.000 -0.134 0.000 1.299 221 A HN 0.821 nan 8.150 nan 0.000 0.407 222 V N 1.406 121.340 119.914 0.033 0.000 2.370 222 V HA 0.555 4.673 4.120 -0.003 0.000 0.283 222 V C 0.051 176.166 176.094 0.035 0.000 1.023 222 V CA -0.412 61.946 62.300 0.096 0.000 0.857 222 V CB 1.007 32.903 31.823 0.121 0.000 0.985 222 V HN 0.837 nan 8.190 nan 0.000 0.443 223 R N 3.055 123.582 120.500 0.045 0.000 2.409 223 R HA 0.770 5.108 4.340 -0.003 0.000 0.313 223 R C -0.430 175.894 176.300 0.039 0.000 0.953 223 R CA -0.189 55.928 56.100 0.029 0.000 0.849 223 R CB 1.994 32.311 30.300 0.028 0.000 1.171 223 R HN 0.875 nan 8.270 nan 0.000 0.458 224 A N 3.147 125.975 122.820 0.013 0.000 2.340 224 A HA 0.668 4.986 4.320 -0.003 0.000 0.331 224 A C -0.602 176.990 177.584 0.012 0.000 1.140 224 A CA -0.860 51.180 52.037 0.006 0.000 0.801 224 A CB 1.064 20.029 19.000 -0.057 0.000 1.234 224 A HN 0.530 nan 8.150 nan 0.000 0.469 225 R N 2.219 122.734 120.500 0.024 0.000 2.409 225 R HA 0.333 4.671 4.340 -0.003 0.000 0.313 225 R C -1.156 175.150 176.300 0.010 0.000 0.953 225 R CA -0.649 55.464 56.100 0.020 0.000 0.849 225 R CB 1.335 31.657 30.300 0.036 0.000 1.171 225 R HN 0.589 nan 8.270 nan 0.000 0.458 226 I N 3.429 124.005 120.570 0.009 0.000 2.260 226 I HA 0.095 4.263 4.170 -0.003 0.000 0.297 226 I C 1.556 177.674 176.117 0.002 0.000 1.143 226 I CA -0.009 61.299 61.300 0.014 0.000 1.271 226 I CB 0.084 38.098 38.000 0.024 0.000 1.461 226 I HN 0.644 nan 8.210 nan 0.000 0.530 227 A N 6.476 129.292 122.820 -0.006 0.000 1.969 227 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 227 A C 1.269 178.844 177.584 -0.015 0.000 1.169 227 A CA 1.199 53.226 52.037 -0.017 0.000 0.635 227 A CB 0.221 19.204 19.000 -0.027 0.000 0.810 227 A HN 0.585 nan 8.150 nan 0.000 0.445 228 R N -1.397 119.098 120.500 -0.009 0.000 2.572 228 R HA 0.457 4.795 4.340 -0.003 0.000 0.273 228 R C -1.044 175.257 176.300 0.001 0.000 1.168 228 R CA 0.209 56.304 56.100 -0.008 0.000 1.021 228 R CB 0.973 31.263 30.300 -0.017 0.000 1.249 228 R HN 0.315 nan 8.270 nan 0.000 0.423 229 A N 1.791 124.614 122.820 0.004 0.000 2.520 229 A HA 0.504 4.822 4.320 -0.003 0.000 0.235 229 A C 0.871 178.452 177.584 -0.005 0.000 1.065 229 A CA 1.183 53.227 52.037 0.012 0.000 0.764 229 A CB 0.208 19.212 19.000 0.007 0.000 1.002 229 A HN 0.969 nan 8.150 nan 0.000 0.502 230 G N -0.307 108.488 108.800 -0.009 0.000 2.693 230 G HA2 0.438 4.396 3.960 -0.003 0.000 0.119 230 G HA3 0.438 4.396 3.960 -0.003 0.000 0.119 230 G C 1.274 176.114 174.900 -0.100 0.000 1.063 230 G CA 0.799 45.870 45.100 -0.048 0.000 1.405 230 G HN 1.538 nan 8.290 nan 0.000 0.626 231 A N -0.036 122.711 122.820 -0.121 0.000 1.896 231 A HA 0.267 4.585 4.320 -0.003 0.000 0.220 231 A C 0.823 178.069 177.584 -0.563 0.000 1.206 231 A CA 1.772 53.626 52.037 -0.305 0.000 0.647 231 A CB -0.605 18.286 19.000 -0.183 0.000 0.828 231 A HN 0.565 nan 8.150 nan 0.000 0.455 232 F N -3.375 116.537 119.950 -0.063 0.000 2.593 232 F HA 0.547 5.072 4.527 -0.003 0.000 0.320 232 F C 1.194 176.972 175.800 -0.035 0.000 1.060 232 F CA -0.064 57.903 58.000 -0.055 0.000 0.940 232 F CB 1.998 40.976 39.000 -0.036 0.000 1.268 232 F HN -0.103 nan 8.300 nan 0.000 0.475 233 S N -0.273 115.529 115.700 0.169 0.000 2.540 233 S HA 0.267 4.735 4.470 -0.003 0.000 0.222 233 S C -0.190 174.456 174.600 0.076 0.000 1.008 233 S CA 0.499 58.748 58.200 0.083 0.000 0.939 233 S CB -0.194 63.031 63.200 0.042 0.000 0.865 233 S HN 0.719 nan 8.310 nan 0.000 0.499 234 S N -1.101 114.659 115.700 0.099 0.000 2.615 234 S HA 0.542 5.010 4.470 -0.003 0.000 0.269 234 S C 0.500 175.124 174.600 0.040 0.000 1.161 234 S CA -0.189 58.045 58.200 0.058 0.000 0.817 234 S CB 0.879 64.107 63.200 0.046 0.000 1.131 234 S HN -0.064 nan 8.310 nan 0.000 0.467 235 S N 0.526 116.234 115.700 0.014 0.000 2.356 235 S HA -0.034 4.434 4.470 -0.003 0.000 0.223 235 S C 2.012 176.597 174.600 -0.025 0.000 1.032 235 S CA 0.842 59.035 58.200 -0.013 0.000 1.005 235 S CB -0.478 62.719 63.200 -0.005 0.000 0.867 235 S HN 0.602 nan 8.310 nan 0.000 0.449 236 R N 0.909 121.409 120.500 -0.000 0.000 2.091 236 R HA -0.109 4.229 4.340 -0.003 0.000 0.238 236 R C 2.361 178.671 176.300 0.018 0.000 1.136 236 R CA 1.373 57.477 56.100 0.007 0.000 0.959 236 R CB -0.578 29.733 30.300 0.019 0.000 0.856 236 R HN 0.562 nan 8.270 nan 0.000 0.437 237 E N 0.082 120.311 120.200 0.047 0.000 2.049 237 E HA -0.228 4.120 4.350 -0.003 0.000 0.198 237 E C 1.833 178.447 176.600 0.023 0.000 1.007 237 E CA 1.717 58.189 56.400 0.120 0.000 0.809 237 E CB -0.077 29.755 29.700 0.219 0.000 0.749 237 E HN 0.360 nan 8.360 nan 0.000 0.450 238 A N 0.519 123.167 122.820 -0.287 0.000 1.898 238 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 238 A C 1.948 179.347 177.584 -0.309 0.000 1.181 238 A CA 1.675 53.200 52.037 -0.853 0.000 0.620 238 A CB -0.490 17.994 19.000 -0.859 0.000 0.819 238 A HN 0.323 nan 8.150 nan 0.000 0.442 239 E N -0.606 119.514 120.200 -0.132 0.000 2.106 239 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 239 E C 1.938 178.552 176.600 0.023 0.000 0.984 239 E CA 1.186 57.565 56.400 -0.035 0.000 0.806 239 E CB -0.134 29.552 29.700 -0.022 0.000 0.750 239 E HN 0.374 nan 8.360 nan 0.000 0.458 240 V N 0.404 120.346 119.914 0.046 0.000 2.379 240 V HA -0.197 3.921 4.120 -0.003 0.000 0.245 240 V C 1.860 178.033 176.094 0.132 0.000 1.044 240 V CA 1.531 63.881 62.300 0.084 0.000 1.036 240 V CB -0.346 31.536 31.823 0.098 0.000 0.664 240 V HN 0.284 nan 8.190 nan 0.000 0.453 241 F N -0.043 119.932 119.950 0.043 0.000 2.259 241 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 241 F C 1.976 177.820 175.800 0.073 0.000 1.088 241 F CA 1.557 59.619 58.000 0.103 0.000 1.358 241 F CB 0.060 39.219 39.000 0.266 0.000 1.040 241 F HN 0.049 nan 8.300 nan 0.000 0.505 242 I N -0.672 119.966 120.570 0.114 0.000 2.867 242 I HA -0.004 4.164 4.170 -0.003 0.000 0.265 242 I C 2.559 178.685 176.117 0.014 0.000 1.162 242 I CA 0.895 62.219 61.300 0.041 0.000 1.471 242 I CB -0.866 37.185 38.000 0.084 0.000 1.123 242 I HN 0.217 nan 8.210 nan 0.000 0.440 243 G N 0.534 109.387 108.800 0.089 0.000 2.421 243 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 243 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 243 G C 1.133 176.107 174.900 0.123 0.000 1.143 243 G CA 0.580 45.811 45.100 0.218 0.000 0.784 243 G HN 0.236 nan 8.290 nan 0.000 0.541 244 D N 0.465 120.863 120.400 -0.003 0.000 2.084 244 D HA -0.096 4.542 4.640 -0.003 0.000 0.194 244 D C 2.736 178.972 176.300 -0.108 0.000 0.990 244 D CA 0.619 54.587 54.000 -0.055 0.000 0.826 244 D CB -0.671 40.062 40.800 -0.111 0.000 0.971 244 D HN 0.101 nan 8.370 nan 0.000 0.453 245 V N 0.777 120.562 119.914 -0.214 0.000 2.428 245 V HA -0.257 3.861 4.120 -0.003 0.000 0.255 245 V C 2.354 178.360 176.094 -0.146 0.000 1.080 245 V CA 1.417 63.589 62.300 -0.214 0.000 1.083 245 V CB -0.365 31.306 31.823 -0.253 0.000 0.665 245 V HN 0.232 nan 8.190 nan 0.000 0.461 246 L N -0.499 120.642 121.223 -0.137 0.000 2.253 246 L HA -0.037 4.301 4.340 -0.003 0.000 0.205 246 L C 2.745 179.564 176.870 -0.086 0.000 1.078 246 L CA 1.452 56.173 54.840 -0.198 0.000 0.805 246 L CB -0.972 40.788 42.059 -0.498 0.000 0.963 246 L HN 0.514 nan 8.230 nan 0.000 0.459 247 T N -2.462 112.112 114.554 0.034 0.000 2.788 247 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 247 T C 2.123 176.830 174.700 0.013 0.000 1.044 247 T CA 1.369 63.514 62.100 0.075 0.000 1.139 247 T CB -0.643 68.288 68.868 0.105 0.000 0.867 247 T HN 0.404 nan 8.240 nan 0.000 0.454 248 S N 1.318 117.008 115.700 -0.017 0.000 2.387 248 S HA -0.079 4.389 4.470 -0.003 0.000 0.230 248 S C 1.835 176.416 174.600 -0.032 0.000 1.035 248 S CA 1.184 59.367 58.200 -0.029 0.000 1.014 248 S CB -1.091 62.079 63.200 -0.050 0.000 0.836 248 S HN 0.410 nan 8.310 nan 0.000 0.466 249 V N 1.323 121.208 119.914 -0.047 0.000 3.646 249 V HA 0.432 4.550 4.120 -0.003 0.000 0.277 249 V C 1.757 177.829 176.094 -0.037 0.000 1.274 249 V CA 0.539 62.810 62.300 -0.048 0.000 1.164 249 V CB -0.844 30.938 31.823 -0.069 0.000 0.926 249 V HN 0.838 nan 8.190 nan 0.000 0.442 250 G N 0.084 108.873 108.800 -0.019 0.000 2.201 250 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.212 250 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.212 250 G C 0.302 175.213 174.900 0.019 0.000 0.994 250 G CA -0.584 44.516 45.100 -0.001 0.000 0.644 250 G HN 0.311 nan 8.290 nan 0.000 0.508 251 R N 0.815 121.323 120.500 0.014 0.000 2.594 251 R HA 0.546 4.884 4.340 -0.003 0.000 0.272 251 R C 0.014 176.457 176.300 0.238 0.000 1.074 251 R CA -0.306 55.832 56.100 0.062 0.000 1.105 251 R CB 1.031 31.246 30.300 -0.141 0.000 1.008 251 R HN 0.447 nan 8.270 nan 0.000 0.472 252 E N 0.844 121.213 120.200 0.281 0.000 2.166 252 E HA 0.236 4.584 4.350 -0.003 0.000 0.275 252 E C -1.292 175.391 176.600 0.139 0.000 0.941 252 E CA -0.631 55.889 56.400 0.199 0.000 0.784 252 E CB 1.593 31.349 29.700 0.093 0.000 1.115 252 E HN 0.253 nan 8.360 nan 0.000 0.399 253 V N 4.968 124.813 119.914 -0.115 0.000 2.481 253 V HA 0.498 4.616 4.120 -0.003 0.000 0.286 253 V C -1.026 174.907 176.094 -0.268 0.000 1.042 253 V CA -0.442 61.552 62.300 -0.510 0.000 0.928 253 V CB 1.160 32.636 31.823 -0.579 0.000 0.986 253 V HN 0.845 nan 8.190 nan 0.000 0.462 254 N N 5.135 123.674 118.700 -0.268 0.000 2.577 254 N HA 0.354 5.092 4.740 -0.003 0.000 0.275 254 N C 0.523 175.946 175.510 -0.146 0.000 1.091 254 N CA -0.661 52.300 53.050 -0.149 0.000 0.843 254 N CB 1.339 39.776 38.487 -0.083 0.000 1.295 254 N HN 0.721 nan 8.380 nan 0.000 0.530 255 L N 2.320 123.466 121.223 -0.129 0.000 2.291 255 L HA -0.056 4.282 4.340 -0.003 0.000 0.214 255 L C 2.137 178.968 176.870 -0.066 0.000 1.120 255 L CA 0.803 55.581 54.840 -0.104 0.000 0.799 255 L CB -0.336 41.670 42.059 -0.088 0.000 0.925 255 L HN 0.711 nan 8.230 nan 0.000 0.446 256 N N -0.385 118.282 118.700 -0.055 0.000 2.197 256 N HA -0.126 4.612 4.740 -0.003 0.000 0.184 256 N C 0.061 175.554 175.510 -0.030 0.000 1.030 256 N CA 0.832 53.860 53.050 -0.036 0.000 0.851 256 N CB 0.501 38.969 38.487 -0.030 0.000 1.003 256 N HN 0.082 nan 8.380 nan 0.000 0.430 257 D N 0.879 121.260 120.400 -0.031 0.000 2.405 257 D HA 0.346 4.984 4.640 -0.003 0.000 0.264 257 D C -2.724 173.564 176.300 -0.020 0.000 1.240 257 D CA -1.716 52.272 54.000 -0.021 0.000 0.893 257 D CB 1.351 42.142 40.800 -0.014 0.000 1.198 257 D HN 0.175 nan 8.370 nan 0.000 0.514 258 P HA 0.332 nan 4.420 nan 0.000 0.290 258 P C 0.417 177.725 177.300 0.014 0.000 1.276 258 P CA -0.536 62.558 63.100 -0.010 0.000 0.808 258 P CB 2.185 33.873 31.700 -0.020 0.000 0.966 259 R N 1.358 121.877 120.500 0.031 0.000 2.200 259 R HA 0.092 4.430 4.340 -0.003 0.000 0.208 259 R C 0.600 176.924 176.300 0.040 0.000 1.033 259 R CA 1.091 57.210 56.100 0.032 0.000 1.000 259 R CB -0.192 30.128 30.300 0.034 0.000 0.906 259 R HN 0.666 nan 8.270 nan 0.000 0.462 260 T N -2.884 111.709 114.554 0.066 0.000 2.933 260 T HA 0.530 4.877 4.350 -0.003 0.000 0.305 260 T C -1.034 173.726 174.700 0.100 0.000 1.092 260 T CA -0.882 61.260 62.100 0.069 0.000 1.008 260 T CB 1.651 70.559 68.868 0.066 0.000 1.102 260 T HN -0.199 nan 8.240 nan 0.000 0.469 261 V N 3.304 123.261 119.914 0.071 0.000 2.483 261 V HA 0.571 4.689 4.120 -0.003 0.000 0.295 261 V C -0.082 176.067 176.094 0.092 0.000 1.035 261 V CA -0.717 61.631 62.300 0.080 0.000 0.896 261 V CB 1.841 33.688 31.823 0.040 0.000 0.986 261 V HN 0.891 nan 8.190 nan 0.000 0.447 262 V N 4.367 124.364 119.914 0.138 0.000 2.350 262 V HA 0.378 4.496 4.120 -0.003 0.000 0.276 262 V C 0.484 176.644 176.094 0.109 0.000 1.028 262 V CA -0.413 61.959 62.300 0.121 0.000 0.860 262 V CB 1.667 33.582 31.823 0.154 0.000 0.990 262 V HN 1.046 nan 8.190 nan 0.000 0.453 263 T N 2.534 117.152 114.554 0.106 0.000 2.875 263 T HA 0.713 5.061 4.350 -0.003 0.000 0.284 263 T C -0.482 174.374 174.700 0.261 0.000 0.995 263 T CA -0.690 61.500 62.100 0.150 0.000 1.060 263 T CB 1.731 70.647 68.868 0.080 0.000 0.967 263 T HN 0.800 nan 8.240 nan 0.000 0.476 264 V N 0.971 121.022 119.914 0.228 0.000 2.668 264 V HA 0.674 4.792 4.120 -0.003 0.000 0.304 264 V C -1.954 174.198 176.094 0.096 0.000 1.071 264 V CA -0.775 61.627 62.300 0.170 0.000 0.894 264 V CB 1.904 33.760 31.823 0.056 0.000 1.008 264 V HN 1.143 nan 8.190 nan 0.000 0.425 265 D N 4.243 124.615 120.400 -0.046 0.000 2.502 265 D HA 0.698 5.336 4.640 -0.003 0.000 0.249 265 D C -1.268 174.957 176.300 -0.124 0.000 1.092 265 D CA -0.362 53.563 54.000 -0.126 0.000 0.839 265 D CB 2.251 42.854 40.800 -0.329 0.000 1.264 265 D HN 0.579 nan 8.370 nan 0.000 0.511 266 V N 5.220 125.107 119.914 -0.046 0.000 2.487 266 V HA 0.468 4.586 4.120 -0.003 0.000 0.298 266 V C -0.553 175.530 176.094 -0.017 0.000 1.028 266 V CA -0.762 61.538 62.300 0.000 0.000 0.860 266 V CB 1.655 33.525 31.823 0.078 0.000 0.991 266 V HN 0.619 nan 8.190 nan 0.000 0.427 267 L N 4.990 126.194 121.223 -0.031 0.000 2.529 267 L HA 0.683 5.021 4.340 -0.003 0.000 0.260 267 L C 0.711 177.557 176.870 -0.039 0.000 0.997 267 L CA 0.526 55.344 54.840 -0.038 0.000 0.885 267 L CB 0.909 42.936 42.059 -0.054 0.000 1.185 267 L HN 0.930 nan 8.230 nan 0.000 0.442 268 G N 4.936 113.718 108.800 -0.030 0.000 2.596 268 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.295 268 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.295 268 G C -1.746 173.124 174.900 -0.051 0.000 1.240 268 G CA 0.215 45.291 45.100 -0.040 0.000 0.985 268 G HN 0.522 nan 8.290 nan 0.000 0.555 269 P HA 0.022 nan 4.420 nan 0.000 0.230 269 P C 0.738 177.970 177.300 -0.113 0.000 1.158 269 P CA 0.844 63.886 63.100 -0.097 0.000 0.769 269 P CB 0.091 31.729 31.700 -0.104 0.000 0.807 270 R N 1.126 121.565 120.500 -0.101 0.000 2.221 270 R HA 0.385 4.723 4.340 -0.003 0.000 0.327 270 R C -1.281 174.971 176.300 -0.081 0.000 1.033 270 R CA -0.310 55.710 56.100 -0.133 0.000 0.887 270 R CB 0.763 30.984 30.300 -0.131 0.000 1.057 270 R HN -0.151 nan 8.270 nan 0.000 0.455 271 V N 3.131 123.013 119.914 -0.053 0.000 2.628 271 V HA 0.441 4.559 4.120 -0.003 0.000 0.306 271 V C -0.438 175.683 176.094 0.044 0.000 1.045 271 V CA -0.593 61.742 62.300 0.059 0.000 0.905 271 V CB 2.202 34.179 31.823 0.256 0.000 0.997 271 V HN 0.854 nan 8.190 nan 0.000 0.436 272 S N 2.545 118.193 115.700 -0.086 0.000 2.536 272 S HA 0.812 5.280 4.470 -0.003 0.000 0.287 272 S C -0.741 173.838 174.600 -0.036 0.000 1.101 272 S CA -0.677 57.415 58.200 -0.181 0.000 0.950 272 S CB 2.068 64.834 63.200 -0.724 0.000 1.056 272 S HN 1.032 nan 8.310 nan 0.000 0.481 273 V N 0.362 120.428 119.914 0.252 0.000 2.925 273 V HA 1.050 5.168 4.120 -0.003 0.000 0.311 273 V C -0.223 176.139 176.094 0.447 0.000 1.104 273 V CA -0.064 62.470 62.300 0.391 0.000 0.954 273 V CB 1.533 33.476 31.823 0.200 0.000 1.022 273 V HN 1.057 nan 8.190 nan 0.000 0.427 274 G N 2.290 111.274 108.800 0.307 0.000 2.949 274 G HA2 0.867 4.825 3.960 -0.003 0.000 0.285 274 G HA3 0.867 4.825 3.960 -0.003 0.000 0.285 274 G C -0.906 174.005 174.900 0.018 0.000 1.395 274 G CA -0.247 44.888 45.100 0.059 0.000 0.901 274 G HN 2.018 nan 8.290 nan 0.000 0.519 275 V N -2.613 117.285 119.914 -0.026 0.000 3.007 275 V HA 0.961 5.079 4.120 -0.003 0.000 0.311 275 V C -1.236 174.839 176.094 -0.031 0.000 1.120 275 V CA -0.840 61.453 62.300 -0.011 0.000 0.980 275 V CB 1.915 33.736 31.823 -0.002 0.000 1.033 275 V HN 0.910 nan 8.190 nan 0.000 0.429 276 E N 1.838 122.030 120.200 -0.014 0.000 2.392 276 E HA 0.633 4.981 4.350 -0.003 0.000 0.279 276 E C -1.569 175.032 176.600 0.001 0.000 0.964 276 E CA -1.022 55.367 56.400 -0.019 0.000 0.777 276 E CB 3.038 32.717 29.700 -0.034 0.000 1.249 276 E HN 0.769 nan 8.360 nan 0.000 0.449 277 K N 0.000 120.400 120.400 -0.000 0.000 2.780 277 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 277 K CA 0.000 56.292 56.287 0.008 0.000 0.838 277 K CB 0.000 32.505 32.500 0.008 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543