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 2vke_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALTXXXXX XXENLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.562 174.600 -0.064 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 3 R N 0.445 120.910 120.500 -0.058 0.000 2.537 3 R HA 0.494 4.833 4.340 -0.001 0.000 0.280 3 R C -0.213 176.021 176.300 -0.110 0.000 1.058 3 R CA 0.109 56.166 56.100 -0.070 0.000 1.057 3 R CB -0.302 29.971 30.300 -0.045 0.000 0.973 3 R HN 0.669 nan 8.270 nan 0.000 0.438 4 L N 4.057 125.182 121.223 -0.163 0.000 3.202 4 L HA 0.265 4.604 4.340 -0.001 0.000 0.278 4 L C -0.165 176.585 176.870 -0.199 0.000 1.268 4 L CA -0.753 53.897 54.840 -0.316 0.000 1.034 4 L CB -0.405 41.218 42.059 -0.728 0.000 1.407 4 L HN 0.685 nan 8.230 nan 0.000 0.581 5 N N 0.042 118.710 118.700 -0.054 0.000 2.354 5 N HA 0.013 4.752 4.740 -0.001 0.000 0.246 5 N C 0.983 176.508 175.510 0.025 0.000 1.285 5 N CA -0.240 52.828 53.050 0.031 0.000 0.925 5 N CB 0.721 39.224 38.487 0.028 0.000 1.174 5 N HN 0.003 nan 8.380 nan 0.000 0.478 6 R N -0.223 120.312 120.500 0.058 0.000 2.113 6 R HA -0.241 4.098 4.340 -0.001 0.000 0.244 6 R C 1.721 178.027 176.300 0.009 0.000 1.142 6 R CA 2.075 58.199 56.100 0.039 0.000 0.953 6 R CB -0.213 30.108 30.300 0.036 0.000 0.860 6 R HN 0.871 nan 8.270 nan 0.000 0.438 7 E N -0.434 119.769 120.200 0.005 0.000 2.077 7 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 7 E C 1.672 178.265 176.600 -0.012 0.000 0.989 7 E CA 1.698 58.095 56.400 -0.004 0.000 0.800 7 E CB 0.078 29.776 29.700 -0.002 0.000 0.746 7 E HN 0.258 nan 8.360 nan 0.000 0.452 8 S N 0.436 116.126 115.700 -0.017 0.000 2.371 8 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 8 S C 2.106 176.686 174.600 -0.033 0.000 1.029 8 S CA 0.965 59.150 58.200 -0.026 0.000 0.978 8 S CB -0.191 62.987 63.200 -0.036 0.000 0.833 8 S HN 0.411 nan 8.310 nan 0.000 0.466 9 V N 2.127 122.017 119.914 -0.040 0.000 2.407 9 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 9 V C 1.757 177.837 176.094 -0.023 0.000 1.055 9 V CA 1.620 63.899 62.300 -0.035 0.000 1.049 9 V CB -0.626 31.178 31.823 -0.033 0.000 0.662 9 V HN 0.491 nan 8.190 nan 0.000 0.455 10 I N 0.531 121.088 120.570 -0.022 0.000 2.202 10 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 10 I C 2.460 178.553 176.117 -0.040 0.000 1.091 10 I CA 1.940 63.221 61.300 -0.033 0.000 1.368 10 I CB -0.639 37.342 38.000 -0.032 0.000 1.058 10 I HN 0.305 nan 8.210 nan 0.000 0.410 11 D N 1.205 121.589 120.400 -0.027 0.000 2.116 11 D HA -0.233 4.407 4.640 -0.001 0.000 0.193 11 D C 2.254 178.546 176.300 -0.013 0.000 0.998 11 D CA 1.854 55.845 54.000 -0.015 0.000 0.836 11 D CB -0.343 40.455 40.800 -0.003 0.000 0.951 11 D HN 0.391 nan 8.370 nan 0.000 0.449 12 A N 1.032 123.843 122.820 -0.015 0.000 1.877 12 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 12 A C 2.348 179.926 177.584 -0.011 0.000 1.186 12 A CA 2.555 54.586 52.037 -0.010 0.000 0.620 12 A CB -0.840 18.151 19.000 -0.016 0.000 0.822 12 A HN 0.254 nan 8.150 nan 0.000 0.443 13 A N -0.345 122.463 122.820 -0.021 0.000 1.902 13 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 13 A C 2.185 179.744 177.584 -0.041 0.000 1.181 13 A CA 1.480 53.502 52.037 -0.025 0.000 0.623 13 A CB -0.628 18.354 19.000 -0.029 0.000 0.818 13 A HN 0.477 nan 8.150 nan 0.000 0.443 14 L N -0.709 120.471 121.223 -0.072 0.000 2.042 14 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 14 L C 2.729 179.597 176.870 -0.004 0.000 1.076 14 L CA 2.017 56.784 54.840 -0.122 0.000 0.749 14 L CB -0.516 41.408 42.059 -0.224 0.000 0.893 14 L HN 0.660 nan 8.230 nan 0.000 0.432 15 E N 0.402 120.617 120.200 0.026 0.000 2.051 15 E HA -0.286 4.063 4.350 -0.001 0.000 0.192 15 E C 2.258 178.882 176.600 0.040 0.000 0.991 15 E CA 1.367 57.799 56.400 0.053 0.000 0.799 15 E CB -0.065 29.658 29.700 0.039 0.000 0.748 15 E HN 0.288 nan 8.360 nan 0.000 0.449 16 L N 0.915 122.150 121.223 0.020 0.000 2.046 16 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 16 L C 2.410 179.292 176.870 0.020 0.000 1.077 16 L CA 1.417 56.267 54.840 0.016 0.000 0.747 16 L CB -0.675 41.389 42.059 0.008 0.000 0.896 16 L HN 0.332 nan 8.230 nan 0.000 0.432 17 L N -0.088 121.144 121.223 0.016 0.000 2.012 17 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 17 L C 2.218 179.118 176.870 0.049 0.000 1.073 17 L CA 2.205 57.059 54.840 0.022 0.000 0.748 17 L CB -1.032 41.029 42.059 0.004 0.000 0.891 17 L HN 0.440 nan 8.230 nan 0.000 0.431 18 N N -0.612 118.138 118.700 0.083 0.000 2.244 18 N HA -0.178 4.561 4.740 -0.001 0.000 0.183 18 N C 1.742 177.283 175.510 0.052 0.000 1.016 18 N CA 1.503 54.614 53.050 0.102 0.000 0.866 18 N CB 0.024 38.612 38.487 0.169 0.000 0.980 18 N HN 0.562 nan 8.380 nan 0.000 0.430 19 E N -1.636 118.588 120.200 0.040 0.000 2.051 19 E HA -0.045 4.304 4.350 -0.001 0.000 0.189 19 E C 1.375 177.984 176.600 0.015 0.000 0.979 19 E CA 1.558 57.972 56.400 0.023 0.000 0.803 19 E CB 0.085 29.797 29.700 0.020 0.000 0.761 19 E HN 0.530 nan 8.360 nan 0.000 0.451 20 T N -2.733 111.831 114.554 0.016 0.000 2.985 20 T HA 0.409 4.758 4.350 -0.001 0.000 0.254 20 T C 0.913 175.618 174.700 0.009 0.000 1.021 20 T CA 0.132 62.238 62.100 0.010 0.000 0.957 20 T CB 0.756 69.629 68.868 0.009 0.000 1.047 20 T HN 0.295 nan 8.240 nan 0.000 0.511 21 G N 1.526 110.334 108.800 0.015 0.000 2.782 21 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.228 21 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.228 21 G C 0.441 175.348 174.900 0.011 0.000 1.372 21 G CA -0.181 44.927 45.100 0.013 0.000 0.862 21 G HN 0.521 nan 8.290 nan 0.000 0.547 22 I N -0.348 120.228 120.570 0.010 0.000 2.394 22 I HA -0.069 4.100 4.170 -0.001 0.000 0.251 22 I C 2.051 178.172 176.117 0.007 0.000 1.136 22 I CA 2.114 63.419 61.300 0.008 0.000 1.425 22 I CB -0.110 37.895 38.000 0.009 0.000 1.079 22 I HN 0.517 nan 8.210 nan 0.000 0.425 23 D N 0.567 120.971 120.400 0.006 0.000 2.264 23 D HA -0.074 4.565 4.640 -0.001 0.000 0.208 23 D C 1.896 178.200 176.300 0.007 0.000 0.966 23 D CA 1.199 55.202 54.000 0.006 0.000 0.864 23 D CB -0.193 40.609 40.800 0.004 0.000 0.933 23 D HN 0.489 nan 8.370 nan 0.000 0.499 24 G N -0.272 108.532 108.800 0.007 0.000 3.088 24 G HA2 0.021 3.980 3.960 -0.001 0.000 0.217 24 G HA3 0.021 3.980 3.960 -0.001 0.000 0.217 24 G C 0.518 175.424 174.900 0.010 0.000 1.159 24 G CA -0.276 44.829 45.100 0.008 0.000 0.760 24 G HN 0.149 nan 8.290 nan 0.000 0.550 25 L N 3.584 124.812 121.223 0.009 0.000 2.437 25 L HA 0.346 4.685 4.340 -0.001 0.000 0.243 25 L C 0.860 177.738 176.870 0.013 0.000 1.346 25 L CA -0.231 54.614 54.840 0.009 0.000 1.233 25 L CB -0.743 41.319 42.059 0.005 0.000 1.436 25 L HN 0.095 nan 8.230 nan 0.000 0.416 26 T N -2.761 111.803 114.554 0.016 0.000 2.929 26 T HA 0.338 4.687 4.350 -0.001 0.000 0.284 26 T C 1.411 176.127 174.700 0.028 0.000 1.014 26 T CA -0.014 62.099 62.100 0.021 0.000 1.051 26 T CB 1.310 70.189 68.868 0.019 0.000 1.028 26 T HN 0.475 nan 8.240 nan 0.000 0.485 27 T N 0.128 114.704 114.554 0.038 0.000 2.821 27 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 27 T C 1.905 176.633 174.700 0.048 0.000 1.046 27 T CA 0.891 63.023 62.100 0.053 0.000 1.139 27 T CB -0.399 68.516 68.868 0.079 0.000 0.871 27 T HN 0.708 nan 8.240 nan 0.000 0.454 28 R N 1.357 121.880 120.500 0.038 0.000 2.083 28 R HA -0.038 4.302 4.340 -0.001 0.000 0.237 28 R C 2.491 178.805 176.300 0.024 0.000 1.137 28 R CA 1.455 57.573 56.100 0.030 0.000 0.951 28 R CB -0.148 30.166 30.300 0.023 0.000 0.851 28 R HN 0.374 nan 8.270 nan 0.000 0.434 29 K N -0.006 120.406 120.400 0.020 0.000 2.228 29 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 29 K C 1.961 178.570 176.600 0.015 0.000 1.051 29 K CA 0.657 56.953 56.287 0.015 0.000 0.960 29 K CB -0.075 32.433 32.500 0.013 0.000 0.743 29 K HN 0.110 nan 8.250 nan 0.000 0.458 30 L N 1.256 122.490 121.223 0.019 0.000 2.046 30 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 30 L C 2.159 179.040 176.870 0.018 0.000 1.077 30 L CA 1.758 56.608 54.840 0.017 0.000 0.747 30 L CB -0.730 41.341 42.059 0.021 0.000 0.896 30 L HN 0.085 nan 8.230 nan 0.000 0.432 31 A N -1.024 121.812 122.820 0.028 0.000 1.908 31 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 31 A C 2.153 179.747 177.584 0.016 0.000 1.181 31 A CA 1.947 54.001 52.037 0.028 0.000 0.627 31 A CB -0.600 18.425 19.000 0.042 0.000 0.818 31 A HN 0.682 nan 8.150 nan 0.000 0.445 32 Q N -0.663 119.146 119.800 0.014 0.000 2.061 32 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 32 Q C 2.224 178.227 176.000 0.005 0.000 0.984 32 Q CA 1.783 57.591 55.803 0.009 0.000 0.846 32 Q CB -0.277 28.466 28.738 0.009 0.000 0.902 32 Q HN 0.734 nan 8.270 nan 0.000 0.421 33 K N 1.006 121.409 120.400 0.005 0.000 2.044 33 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 33 K C 1.862 178.459 176.600 -0.004 0.000 1.049 33 K CA 1.232 57.520 56.287 0.001 0.000 0.927 33 K CB -0.101 32.400 32.500 0.002 0.000 0.713 33 K HN 0.149 nan 8.250 nan 0.000 0.443 34 L N -0.469 120.749 121.223 -0.007 0.000 2.552 34 L HA 0.075 4.414 4.340 -0.001 0.000 0.227 34 L C 0.953 177.812 176.870 -0.018 0.000 1.146 34 L CA 0.499 55.328 54.840 -0.018 0.000 0.858 34 L CB 0.009 42.051 42.059 -0.028 0.000 0.969 34 L HN 0.627 nan 8.230 nan 0.000 0.451 35 G N 1.565 110.360 108.800 -0.009 0.000 2.182 35 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 35 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 35 G C 0.054 174.949 174.900 -0.007 0.000 1.042 35 G CA 0.543 45.638 45.100 -0.008 0.000 0.775 35 G HN 0.473 nan 8.290 nan 0.000 0.501 36 I N -4.490 116.080 120.570 -0.000 0.000 3.042 36 I HA 0.823 4.992 4.170 -0.001 0.000 0.310 36 I C -0.029 176.100 176.117 0.021 0.000 1.117 36 I CA -1.613 59.691 61.300 0.007 0.000 1.003 36 I CB 1.641 39.644 38.000 0.005 0.000 1.228 36 I HN -0.078 nan 8.210 nan 0.000 0.443 37 E N 2.146 122.362 120.200 0.027 0.000 2.374 37 E HA 0.138 4.487 4.350 -0.001 0.000 0.260 37 E C 0.125 176.759 176.600 0.058 0.000 1.101 37 E CA -0.349 56.072 56.400 0.035 0.000 0.907 37 E CB 1.239 30.957 29.700 0.030 0.000 1.014 37 E HN 0.666 nan 8.360 nan 0.000 0.427 38 Q N 0.499 120.332 119.800 0.056 0.000 2.096 38 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 38 Q C -0.742 175.332 176.000 0.124 0.000 0.982 38 Q CA 1.626 57.476 55.803 0.079 0.000 0.850 38 Q CB -0.892 27.876 28.738 0.050 0.000 0.901 38 Q HN 0.392 nan 8.270 nan 0.000 0.422 39 P HA -0.111 nan 4.420 nan 0.000 0.218 39 P C 1.045 178.478 177.300 0.221 0.000 1.149 39 P CA 1.327 64.513 63.100 0.144 0.000 0.817 39 P CB -0.023 31.727 31.700 0.083 0.000 0.785 40 T N -0.048 114.605 114.554 0.165 0.000 2.708 40 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 40 T C 1.657 176.541 174.700 0.307 0.000 1.037 40 T CA 0.949 63.159 62.100 0.183 0.000 1.146 40 T CB -0.916 68.010 68.868 0.096 0.000 0.865 40 T HN 0.003 nan 8.240 nan 0.000 0.435 41 L N 0.452 121.822 121.223 0.245 0.000 2.046 41 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 41 L C 2.118 179.182 176.870 0.324 0.000 1.077 41 L CA 1.647 56.642 54.840 0.258 0.000 0.747 41 L CB -0.913 41.242 42.059 0.160 0.000 0.896 41 L HN 0.323 nan 8.230 nan 0.000 0.432 42 Y N -1.641 118.768 120.300 0.181 0.000 2.274 42 Y HA -0.306 4.243 4.550 -0.002 0.000 0.290 42 Y C 2.264 178.257 175.900 0.155 0.000 1.145 42 Y CA 1.782 59.964 58.100 0.137 0.000 1.203 42 Y CB -0.636 37.879 38.460 0.091 0.000 0.984 42 Y HN 0.389 nan 8.280 nan 0.000 0.533 43 W N 0.490 121.798 121.300 0.014 0.000 2.321 43 W HA -0.299 4.362 4.660 0.001 0.000 0.306 43 W C 2.248 178.568 176.519 -0.333 0.000 1.217 43 W CA 2.643 59.875 57.345 -0.187 0.000 1.257 43 W CB -0.265 29.075 29.460 -0.199 0.000 1.145 43 W HN 0.194 nan 8.180 nan 0.000 0.509 44 H N -2.338 116.910 119.070 0.296 0.000 2.451 44 H HA 0.188 4.744 4.556 -0.001 0.000 0.294 44 H C -0.222 175.104 175.328 -0.004 0.000 1.028 44 H CA 1.104 57.274 56.048 0.203 0.000 1.349 44 H CB -0.049 29.852 29.762 0.233 0.000 1.444 44 H HN -0.196 nan 8.280 nan 0.000 0.538 45 V N 2.655 122.617 119.914 0.079 0.000 2.482 45 V HA 0.124 4.243 4.120 -0.001 0.000 0.295 45 V C 0.509 176.543 176.094 -0.099 0.000 1.026 45 V CA -0.697 61.602 62.300 -0.002 0.000 0.856 45 V CB 2.390 34.248 31.823 0.058 0.000 1.001 45 V HN 0.053 nan 8.190 nan 0.000 0.424 46 K N 3.053 123.349 120.400 -0.174 0.000 2.167 46 K HA 0.081 4.400 4.320 -0.001 0.000 0.203 46 K C 0.517 177.143 176.600 0.044 0.000 1.052 46 K CA 1.035 57.185 56.287 -0.228 0.000 0.956 46 K CB -0.036 32.328 32.500 -0.227 0.000 0.735 46 K HN 0.971 nan 8.250 nan 0.000 0.451 47 N N -2.261 116.460 118.700 0.035 0.000 3.261 47 N HA 0.052 4.791 4.740 -0.001 0.000 0.248 47 N C 0.045 175.576 175.510 0.036 0.000 1.498 47 N CA -0.723 52.364 53.050 0.063 0.000 0.884 47 N CB 0.856 39.378 38.487 0.059 0.000 1.428 47 N HN -0.240 nan 8.380 nan 0.000 0.517 48 K N -0.565 119.856 120.400 0.035 0.000 2.097 48 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 48 K C 1.715 178.321 176.600 0.010 0.000 1.050 48 K CA 1.149 57.449 56.287 0.022 0.000 0.938 48 K CB -0.035 32.478 32.500 0.022 0.000 0.718 48 K HN 0.449 nan 8.250 nan 0.000 0.442 49 R N 1.063 121.568 120.500 0.009 0.000 2.081 49 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 49 R C 1.890 178.186 176.300 -0.007 0.000 1.131 49 R CA 1.833 57.934 56.100 0.001 0.000 0.960 49 R CB -0.947 29.355 30.300 0.003 0.000 0.856 49 R HN 0.283 nan 8.270 nan 0.000 0.436 50 A N 0.435 123.249 122.820 -0.009 0.000 1.933 50 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 50 A C 2.073 179.647 177.584 -0.017 0.000 1.175 50 A CA 1.477 53.503 52.037 -0.019 0.000 0.628 50 A CB -0.645 18.337 19.000 -0.030 0.000 0.814 50 A HN 0.350 nan 8.150 nan 0.000 0.444 51 L N -0.284 120.933 121.223 -0.009 0.000 2.027 51 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 51 L C 2.370 179.230 176.870 -0.017 0.000 1.074 51 L CA 1.475 56.309 54.840 -0.010 0.000 0.745 51 L CB -0.515 41.543 42.059 -0.001 0.000 0.898 51 L HN 0.413 nan 8.230 nan 0.000 0.433 52 L N -0.762 120.452 121.223 -0.014 0.000 2.012 52 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 52 L C 2.235 179.091 176.870 -0.024 0.000 1.073 52 L CA 1.461 56.291 54.840 -0.016 0.000 0.748 52 L CB -0.912 41.141 42.059 -0.010 0.000 0.891 52 L HN 0.287 nan 8.230 nan 0.000 0.431 53 D N 0.186 120.571 120.400 -0.025 0.000 2.117 53 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 53 D C 2.217 178.499 176.300 -0.030 0.000 0.987 53 D CA 1.568 55.548 54.000 -0.032 0.000 0.829 53 D CB -0.065 40.718 40.800 -0.029 0.000 0.961 53 D HN 0.340 nan 8.370 nan 0.000 0.460 54 A N 0.461 123.265 122.820 -0.027 0.000 1.898 54 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 54 A C 2.103 179.670 177.584 -0.028 0.000 1.181 54 A CA 0.766 52.788 52.037 -0.026 0.000 0.620 54 A CB -0.511 18.475 19.000 -0.024 0.000 0.819 54 A HN 0.108 nan 8.150 nan 0.000 0.442 55 L N -0.209 120.992 121.223 -0.037 0.000 2.017 55 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 55 L C 3.001 179.853 176.870 -0.030 0.000 1.073 55 L CA 1.816 56.622 54.840 -0.057 0.000 0.745 55 L CB -1.285 40.735 42.059 -0.066 0.000 0.894 55 L HN 0.407 nan 8.230 nan 0.000 0.432 56 A N -0.953 121.862 122.820 -0.007 0.000 1.927 56 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 56 A C 2.405 180.038 177.584 0.082 0.000 1.185 56 A CA 2.358 54.418 52.037 0.038 0.000 0.639 56 A CB -1.003 17.974 19.000 -0.039 0.000 0.820 56 A HN 0.253 nan 8.150 nan 0.000 0.451 57 V N -0.386 119.552 119.914 0.040 0.000 2.379 57 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 57 V C 2.553 178.685 176.094 0.062 0.000 1.044 57 V CA 2.289 64.623 62.300 0.056 0.000 1.036 57 V CB -0.632 31.201 31.823 0.016 0.000 0.664 57 V HN 0.749 nan 8.190 nan 0.000 0.453 58 E N 0.610 120.823 120.200 0.023 0.000 2.106 58 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 58 E C 1.965 178.586 176.600 0.035 0.000 0.984 58 E CA 1.392 57.797 56.400 0.009 0.000 0.806 58 E CB -0.361 29.316 29.700 -0.038 0.000 0.750 58 E HN 0.586 nan 8.360 nan 0.000 0.458 59 I N 0.318 120.909 120.570 0.035 0.000 2.208 59 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 59 I C 2.146 178.408 176.117 0.242 0.000 1.097 59 I CA 1.125 62.495 61.300 0.118 0.000 1.363 59 I CB -0.254 37.804 38.000 0.098 0.000 1.051 59 I HN 0.210 nan 8.210 nan 0.000 0.413 60 L N 0.058 121.422 121.223 0.234 0.000 2.131 60 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 60 L C 2.871 179.890 176.870 0.248 0.000 1.087 60 L CA 0.958 55.987 54.840 0.315 0.000 0.767 60 L CB -0.849 41.425 42.059 0.359 0.000 0.917 60 L HN 0.193 nan 8.230 nan 0.000 0.441 61 A N 0.538 123.450 122.820 0.154 0.000 1.908 61 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 61 A C 2.449 180.067 177.584 0.057 0.000 1.181 61 A CA 1.674 53.763 52.037 0.087 0.000 0.627 61 A CB -0.465 18.564 19.000 0.048 0.000 0.818 61 A HN 0.324 nan 8.150 nan 0.000 0.445 62 R N -2.516 118.018 120.500 0.057 0.000 2.075 62 R HA -0.010 4.329 4.340 -0.001 0.000 0.226 62 R C 1.155 177.349 176.300 -0.176 0.000 1.114 62 R CA 1.362 57.422 56.100 -0.067 0.000 0.972 62 R CB -0.086 30.193 30.300 -0.035 0.000 0.869 62 R HN 0.622 nan 8.270 nan 0.000 0.437 63 H N -2.451 116.727 119.070 0.180 0.000 3.540 63 H HA 0.079 4.634 4.556 -0.002 0.000 0.259 63 H C -0.517 174.940 175.328 0.216 0.000 1.197 63 H CA -0.133 56.014 56.048 0.165 0.000 1.136 63 H CB 0.541 30.391 29.762 0.148 0.000 1.605 63 H HN 0.064 nan 8.280 nan 0.000 0.657 64 H N 2.788 121.986 119.070 0.213 0.000 2.914 64 H HA 0.129 4.684 4.556 -0.002 0.000 0.264 64 H C 0.280 175.704 175.328 0.160 0.000 1.433 64 H CA -0.708 55.460 56.048 0.201 0.000 1.342 64 H CB -0.001 29.899 29.762 0.230 0.000 1.582 64 H HN 0.227 nan 8.280 nan 0.000 0.525 65 D N 2.291 122.782 120.400 0.151 0.000 2.339 65 D HA -0.093 4.546 4.640 -0.001 0.000 0.217 65 D C -0.137 176.158 176.300 -0.009 0.000 1.050 65 D CA -0.017 54.007 54.000 0.040 0.000 0.856 65 D CB -0.214 40.638 40.800 0.086 0.000 0.922 65 D HN 0.361 nan 8.370 nan 0.000 0.518 66 Y N 1.553 121.787 120.300 -0.109 0.000 2.837 66 Y HA 0.340 4.889 4.550 -0.001 0.000 0.356 66 Y C 0.856 176.678 175.900 -0.131 0.000 1.035 66 Y CA -1.064 57.005 58.100 -0.052 0.000 1.165 66 Y CB 0.747 39.222 38.460 0.026 0.000 1.147 66 Y HN -0.025 nan 8.280 nan 0.000 0.628 67 S N 1.412 117.048 115.700 -0.107 0.000 2.511 67 S HA 0.363 4.832 4.470 -0.001 0.000 0.214 67 S C -0.063 174.679 174.600 0.236 0.000 0.997 67 S CA 0.013 58.183 58.200 -0.050 0.000 0.908 67 S CB 0.364 63.449 63.200 -0.191 0.000 0.803 67 S HN 0.359 nan 8.310 nan 0.000 0.504 68 L N 2.260 123.574 121.223 0.151 0.000 2.401 68 L HA 0.571 4.910 4.340 -0.001 0.000 0.266 68 L C -2.729 174.053 176.870 -0.147 0.000 0.991 68 L CA -2.655 52.147 54.840 -0.063 0.000 0.818 68 L CB 2.568 44.528 42.059 -0.164 0.000 1.321 68 L HN -0.096 nan 8.230 nan 0.000 0.413 69 P HA 0.153 nan 4.420 nan 0.000 0.272 69 P C -0.852 176.322 177.300 -0.210 0.000 1.230 69 P CA -0.294 62.528 63.100 -0.463 0.000 0.788 69 P CB 1.009 31.878 31.700 -1.385 0.000 0.949 70 A N 1.654 124.482 122.820 0.012 0.000 2.257 70 A HA 0.582 4.901 4.320 -0.001 0.000 0.289 70 A C 0.286 177.877 177.584 0.010 0.000 1.095 70 A CA -0.407 51.628 52.037 -0.003 0.000 0.836 70 A CB -0.215 18.833 19.000 0.079 0.000 1.111 70 A HN 0.602 nan 8.150 nan 0.000 0.497 71 A N -0.293 122.532 122.820 0.008 0.000 2.573 71 A HA 0.431 4.750 4.320 -0.001 0.000 0.250 71 A C 1.619 179.241 177.584 0.064 0.000 1.049 71 A CA 0.957 53.011 52.037 0.028 0.000 0.767 71 A CB -1.323 17.689 19.000 0.020 0.000 0.965 71 A HN 2.737 nan 8.150 nan 0.000 0.514 72 G N 1.601 110.455 108.800 0.091 0.000 2.175 72 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.265 72 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.265 72 G C 0.219 175.208 174.900 0.149 0.000 0.979 72 G CA 0.721 45.888 45.100 0.113 0.000 0.663 72 G HN 1.169 nan 8.290 nan 0.000 0.533 73 E N 1.280 121.586 120.200 0.176 0.000 2.414 73 E HA 0.429 4.778 4.350 -0.001 0.000 0.263 73 E C 1.278 178.075 176.600 0.329 0.000 1.000 73 E CA 0.239 56.771 56.400 0.219 0.000 0.914 73 E CB 0.308 30.145 29.700 0.228 0.000 0.948 73 E HN 0.595 nan 8.360 nan 0.000 0.444 74 S N 5.125 120.967 115.700 0.237 0.000 2.579 74 S HA -0.045 4.424 4.470 -0.001 0.000 0.275 74 S C 1.347 176.192 174.600 0.409 0.000 1.345 74 S CA -0.351 57.970 58.200 0.201 0.000 1.031 74 S CB 0.366 63.553 63.200 -0.021 0.000 0.892 74 S HN 0.834 nan 8.310 nan 0.000 0.529 75 W N 1.905 123.407 121.300 0.337 0.000 2.374 75 W HA -0.176 4.483 4.660 -0.002 0.000 0.288 75 W C 1.161 177.934 176.519 0.423 0.000 1.218 75 W CA 1.058 58.663 57.345 0.433 0.000 1.245 75 W CB -1.172 28.351 29.460 0.106 0.000 1.126 75 W HN 0.667 nan 8.180 nan 0.000 0.545 76 Q N 1.562 121.029 119.800 -0.556 0.000 2.061 76 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 76 Q C 2.702 178.645 176.000 -0.096 0.000 0.984 76 Q CA 3.038 58.529 55.803 -0.520 0.000 0.846 76 Q CB -0.931 27.366 28.738 -0.734 0.000 0.902 76 Q HN 0.257 nan 8.270 nan 0.000 0.421 77 S N -0.624 115.057 115.700 -0.030 0.000 2.368 77 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 77 S C 1.633 176.274 174.600 0.068 0.000 1.029 77 S CA 0.874 59.079 58.200 0.010 0.000 0.988 77 S CB -0.378 62.846 63.200 0.039 0.000 0.838 77 S HN 0.438 nan 8.310 nan 0.000 0.462 78 F N 2.439 122.460 119.950 0.119 0.000 2.069 78 F HA -0.063 4.463 4.527 -0.002 0.000 0.298 78 F C 1.858 177.725 175.800 0.111 0.000 1.113 78 F CA 1.616 59.690 58.000 0.124 0.000 1.214 78 F CB -0.718 38.390 39.000 0.180 0.000 0.978 78 F HN 0.194 nan 8.300 nan 0.000 0.474 79 L N 0.001 121.246 121.223 0.037 0.000 2.042 79 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 79 L C 2.770 179.582 176.870 -0.097 0.000 1.076 79 L CA 1.906 56.722 54.840 -0.040 0.000 0.749 79 L CB -0.775 41.463 42.059 0.298 0.000 0.893 79 L HN 0.179 nan 8.230 nan 0.000 0.432 80 R N 0.243 120.695 120.500 -0.081 0.000 2.070 80 R HA -0.169 4.170 4.340 -0.001 0.000 0.233 80 R C 2.194 178.401 176.300 -0.154 0.000 1.137 80 R CA 1.763 57.804 56.100 -0.097 0.000 0.945 80 R CB -0.113 30.124 30.300 -0.106 0.000 0.845 80 R HN 0.362 nan 8.270 nan 0.000 0.430 81 N N 0.887 119.392 118.700 -0.326 0.000 2.120 81 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 81 N C 1.476 176.765 175.510 -0.369 0.000 1.024 81 N CA 1.208 53.931 53.050 -0.546 0.000 0.852 81 N CB -0.672 37.040 38.487 -1.292 0.000 1.003 81 N HN 0.395 nan 8.380 nan 0.000 0.424 82 N N 1.011 119.459 118.700 -0.419 0.000 2.104 82 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 82 N C 1.521 177.068 175.510 0.061 0.000 1.024 82 N CA 1.454 54.376 53.050 -0.212 0.000 0.853 82 N CB 0.054 38.107 38.487 -0.723 0.000 1.008 82 N HN 0.173 nan 8.380 nan 0.000 0.424 83 A N 1.191 124.047 122.820 0.061 0.000 1.898 83 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 83 A C 2.359 180.155 177.584 0.353 0.000 1.181 83 A CA 1.011 53.219 52.037 0.285 0.000 0.620 83 A CB -0.461 18.737 19.000 0.331 0.000 0.819 83 A HN 0.331 nan 8.150 nan 0.000 0.442 84 M N -0.854 118.903 119.600 0.262 0.000 2.117 84 M HA -0.143 4.336 4.480 -0.001 0.000 0.262 84 M C 2.570 178.959 176.300 0.147 0.000 1.065 84 M CA 1.777 57.214 55.300 0.228 0.000 1.114 84 M CB -0.308 32.380 32.600 0.146 0.000 1.361 84 M HN 0.538 nan 8.290 nan 0.000 0.408 85 S N 0.172 115.992 115.700 0.200 0.000 2.356 85 S HA -0.170 4.299 4.470 -0.001 0.000 0.223 85 S C 1.743 176.518 174.600 0.292 0.000 1.032 85 S CA 1.214 59.598 58.200 0.305 0.000 1.005 85 S CB -0.356 63.119 63.200 0.459 0.000 0.867 85 S HN 0.454 nan 8.310 nan 0.000 0.449 86 F N 2.927 122.853 119.950 -0.040 0.000 2.134 86 F HA 0.023 4.549 4.527 -0.002 0.000 0.299 86 F C 2.384 178.056 175.800 -0.214 0.000 1.097 86 F CA 1.843 59.625 58.000 -0.363 0.000 1.264 86 F CB -0.817 37.993 39.000 -0.316 0.000 1.001 86 F HN 0.200 nan 8.300 nan 0.000 0.479 87 R N 0.151 120.553 120.500 -0.163 0.000 2.083 87 R HA -0.209 4.130 4.340 -0.001 0.000 0.237 87 R C 2.524 178.646 176.300 -0.297 0.000 1.137 87 R CA 1.848 57.715 56.100 -0.388 0.000 0.951 87 R CB -0.434 29.512 30.300 -0.590 0.000 0.851 87 R HN 0.213 nan 8.270 nan 0.000 0.434 88 R N -0.157 120.252 120.500 -0.152 0.000 2.083 88 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 88 R C 2.239 178.470 176.300 -0.114 0.000 1.137 88 R CA 1.809 57.842 56.100 -0.111 0.000 0.951 88 R CB -0.357 29.936 30.300 -0.011 0.000 0.851 88 R HN 0.391 nan 8.270 nan 0.000 0.434 89 A N 0.547 123.343 122.820 -0.038 0.000 1.902 89 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 89 A C 2.149 179.711 177.584 -0.037 0.000 1.181 89 A CA 1.272 53.333 52.037 0.040 0.000 0.623 89 A CB -0.576 18.513 19.000 0.148 0.000 0.818 89 A HN 0.316 nan 8.150 nan 0.000 0.443 90 L N -0.807 120.290 121.223 -0.211 0.000 2.083 90 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 90 L C 2.319 179.093 176.870 -0.160 0.000 1.083 90 L CA 0.897 55.596 54.840 -0.235 0.000 0.752 90 L CB -0.424 41.353 42.059 -0.469 0.000 0.899 90 L HN 0.351 nan 8.230 nan 0.000 0.433 91 L N -0.794 120.306 121.223 -0.205 0.000 2.478 91 L HA -0.085 4.254 4.340 -0.001 0.000 0.223 91 L C 2.580 179.318 176.870 -0.219 0.000 1.140 91 L CA 0.062 54.786 54.840 -0.194 0.000 0.842 91 L CB -0.273 41.660 42.059 -0.211 0.000 0.953 91 L HN 0.175 nan 8.230 nan 0.000 0.452 92 R N 0.156 120.482 120.500 -0.291 0.000 2.120 92 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 92 R C -0.411 175.436 176.300 -0.755 0.000 1.123 92 R CA 1.273 57.022 56.100 -0.586 0.000 0.975 92 R CB -0.164 29.669 30.300 -0.779 0.000 0.866 92 R HN 0.164 nan 8.270 nan 0.000 0.446 93 Y N -0.474 119.782 120.300 -0.074 0.000 2.446 93 Y HA 0.430 4.979 4.550 -0.002 0.000 0.345 93 Y C 0.103 175.974 175.900 -0.048 0.000 0.984 93 Y CA -1.393 56.682 58.100 -0.042 0.000 1.058 93 Y CB 1.037 39.491 38.460 -0.011 0.000 1.220 93 Y HN -0.181 nan 8.280 nan 0.000 0.455 94 R N 2.212 122.771 120.500 0.098 0.000 2.583 94 R HA -0.075 4.264 4.340 -0.001 0.000 0.274 94 R C -0.404 175.928 176.300 0.053 0.000 0.998 94 R CA 0.694 56.820 56.100 0.044 0.000 1.081 94 R CB -0.008 30.312 30.300 0.033 0.000 0.940 94 R HN 0.875 nan 8.270 nan 0.000 0.413 95 D N 2.151 122.562 120.400 0.018 0.000 2.860 95 D HA -0.200 4.439 4.640 -0.001 0.000 0.229 95 D C 1.000 177.315 176.300 0.025 0.000 1.169 95 D CA 1.309 55.317 54.000 0.013 0.000 0.737 95 D CB -1.269 39.539 40.800 0.013 0.000 1.080 95 D HN 0.879 nan 8.370 nan 0.000 0.424 96 G N 0.290 109.115 108.800 0.041 0.000 2.422 96 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.218 96 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.218 96 G C 1.724 176.633 174.900 0.016 0.000 1.146 96 G CA 1.438 46.572 45.100 0.056 0.000 0.769 96 G HN 0.575 nan 8.290 nan 0.000 0.547 97 A N 0.575 123.370 122.820 -0.040 0.000 1.930 97 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 97 A C 2.274 179.874 177.584 0.027 0.000 1.175 97 A CA 1.834 53.837 52.037 -0.057 0.000 0.627 97 A CB -0.316 18.613 19.000 -0.119 0.000 0.815 97 A HN 0.351 nan 8.150 nan 0.000 0.443 98 K N -0.412 119.998 120.400 0.017 0.000 2.057 98 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 98 K C 1.882 178.510 176.600 0.046 0.000 1.049 98 K CA 1.387 57.692 56.287 0.029 0.000 0.931 98 K CB -0.329 32.179 32.500 0.015 0.000 0.714 98 K HN 0.299 nan 8.250 nan 0.000 0.440 99 V N 0.468 120.410 119.914 0.045 0.000 2.332 99 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 99 V C 2.144 178.272 176.094 0.056 0.000 1.055 99 V CA 2.167 64.490 62.300 0.039 0.000 1.038 99 V CB -0.576 31.264 31.823 0.029 0.000 0.651 99 V HN 0.392 nan 8.190 nan 0.000 0.450 100 H N -0.406 118.682 119.070 0.029 0.000 2.421 100 H HA 0.015 4.570 4.556 -0.002 0.000 0.298 100 H C 0.916 176.294 175.328 0.083 0.000 1.087 100 H CA 0.554 56.646 56.048 0.073 0.000 1.330 100 H CB -0.255 29.565 29.762 0.097 0.000 1.388 100 H HN 0.320 nan 8.280 nan 0.000 0.526 101 L N 0.517 121.834 121.223 0.157 0.000 2.615 101 L HA -0.065 4.274 4.340 -0.001 0.000 0.284 101 L C 1.694 178.598 176.870 0.056 0.000 1.237 101 L CA 0.773 55.694 54.840 0.135 0.000 0.905 101 L CB 0.162 42.271 42.059 0.084 0.000 1.149 101 L HN 0.724 nan 8.230 nan 0.000 0.499 102 G N 1.388 110.236 108.800 0.079 0.000 2.189 102 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.267 102 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.267 102 G C 0.413 175.316 174.900 0.006 0.000 0.975 102 G CA 0.479 45.606 45.100 0.045 0.000 0.644 102 G HN 0.789 nan 8.290 nan 0.000 0.537 103 T N -1.133 113.378 114.554 -0.072 0.000 2.802 103 T HA 0.656 5.006 4.350 -0.001 0.000 0.305 103 T C 0.435 175.110 174.700 -0.041 0.000 1.053 103 T CA -0.180 61.851 62.100 -0.115 0.000 1.058 103 T CB 1.846 70.550 68.868 -0.273 0.000 0.988 103 T HN 0.357 nan 8.240 nan 0.000 0.539 104 R N 0.964 121.461 120.500 -0.006 0.000 2.854 104 R HA 0.500 4.839 4.340 -0.001 0.000 0.271 104 R C -2.736 173.605 176.300 0.068 0.000 0.996 104 R CA -2.398 53.731 56.100 0.050 0.000 0.961 104 R CB 0.351 30.690 30.300 0.065 0.000 1.182 104 R HN 0.536 nan 8.270 nan 0.000 0.479 105 P HA -0.062 nan 4.420 nan 0.000 0.261 105 P C -0.500 176.900 177.300 0.166 0.000 1.173 105 P CA 0.332 63.531 63.100 0.164 0.000 0.760 105 P CB 0.313 32.145 31.700 0.219 0.000 0.783 106 D N 1.226 121.658 120.400 0.052 0.000 2.339 106 D HA -0.019 4.620 4.640 -0.001 0.000 0.245 106 D C 1.496 177.549 176.300 -0.411 0.000 1.115 106 D CA -0.342 53.601 54.000 -0.095 0.000 0.917 106 D CB 0.771 41.525 40.800 -0.077 0.000 1.192 106 D HN 0.477 nan 8.370 nan 0.000 0.428 107 E N 2.382 122.113 120.200 -0.782 0.000 2.169 107 E HA -0.347 4.002 4.350 -0.001 0.000 0.202 107 E C 1.025 177.229 176.600 -0.660 0.000 1.016 107 E CA 1.065 56.645 56.400 -1.366 0.000 0.817 107 E CB -0.079 29.188 29.700 -0.722 0.000 0.736 107 E HN 0.301 nan 8.360 nan 0.000 0.462 108 K N 0.411 120.621 120.400 -0.317 0.000 2.283 108 K HA -0.086 4.233 4.320 -0.001 0.000 0.202 108 K C 1.864 178.425 176.600 -0.065 0.000 1.048 108 K CA 1.133 57.334 56.287 -0.143 0.000 0.948 108 K CB 0.002 32.451 32.500 -0.085 0.000 0.742 108 K HN 0.465 nan 8.250 nan 0.000 0.458 109 Q N -1.016 118.755 119.800 -0.049 0.000 2.319 109 Q HA 0.052 4.392 4.340 -0.001 0.000 0.202 109 Q C 1.062 177.166 176.000 0.173 0.000 0.896 109 Q CA -0.113 55.731 55.803 0.067 0.000 0.942 109 Q CB 0.185 28.983 28.738 0.101 0.000 1.083 109 Q HN 0.169 nan 8.270 nan 0.000 0.510 110 Y N 1.851 122.162 120.300 0.019 0.000 2.081 110 Y HA -0.257 4.292 4.550 -0.001 0.000 0.280 110 Y C 1.834 177.739 175.900 0.008 0.000 1.163 110 Y CA 1.040 59.147 58.100 0.013 0.000 1.135 110 Y CB -0.466 37.998 38.460 0.007 0.000 0.970 110 Y HN 0.171 nan 8.280 nan 0.000 0.498 111 D N -1.054 119.451 120.400 0.174 0.000 2.117 111 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 111 D C 2.152 178.486 176.300 0.056 0.000 0.987 111 D CA 1.798 55.851 54.000 0.087 0.000 0.829 111 D CB -0.537 40.296 40.800 0.055 0.000 0.961 111 D HN 0.284 nan 8.370 nan 0.000 0.460 112 T N 0.808 115.399 114.554 0.062 0.000 2.674 112 T HA -0.132 4.218 4.350 -0.001 0.000 0.265 112 T C 2.262 176.996 174.700 0.057 0.000 1.039 112 T CA 1.998 64.125 62.100 0.045 0.000 1.150 112 T CB -0.455 68.445 68.868 0.054 0.000 0.864 112 T HN 0.176 nan 8.240 nan 0.000 0.427 113 V N 0.737 120.704 119.914 0.087 0.000 2.548 113 V HA -0.039 4.081 4.120 -0.001 0.000 0.249 113 V C 2.335 178.455 176.094 0.043 0.000 1.055 113 V CA 1.979 64.326 62.300 0.079 0.000 1.065 113 V CB -0.817 31.063 31.823 0.095 0.000 0.681 113 V HN 0.295 nan 8.190 nan 0.000 0.462 114 E N 1.620 121.838 120.200 0.031 0.000 2.058 114 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 114 E C 2.157 178.758 176.600 0.002 0.000 0.997 114 E CA 2.505 58.905 56.400 -0.000 0.000 0.801 114 E CB -0.881 28.816 29.700 -0.006 0.000 0.746 114 E HN 0.673 nan 8.360 nan 0.000 0.450 115 T N 0.612 115.166 114.554 0.001 0.000 2.746 115 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 115 T C 1.779 176.465 174.700 -0.024 0.000 1.039 115 T CA 1.537 63.625 62.100 -0.021 0.000 1.142 115 T CB -0.261 68.573 68.868 -0.057 0.000 0.866 115 T HN 0.289 nan 8.240 nan 0.000 0.444 116 Q N 0.336 120.127 119.800 -0.014 0.000 2.061 116 Q HA -0.056 4.283 4.340 -0.001 0.000 0.204 116 Q C 2.408 178.460 176.000 0.087 0.000 0.984 116 Q CA 1.307 57.131 55.803 0.035 0.000 0.846 116 Q CB -0.407 28.424 28.738 0.154 0.000 0.902 116 Q HN 0.468 nan 8.270 nan 0.000 0.421 117 L N -0.129 121.115 121.223 0.035 0.000 2.027 117 L HA -0.174 4.166 4.340 -0.001 0.000 0.206 117 L C 2.641 179.507 176.870 -0.006 0.000 1.074 117 L CA 1.074 55.909 54.840 -0.007 0.000 0.745 117 L CB -0.374 41.666 42.059 -0.032 0.000 0.898 117 L HN 0.158 nan 8.230 nan 0.000 0.433 118 R N -0.334 120.174 120.500 0.012 0.000 2.096 118 R HA -0.255 4.084 4.340 -0.001 0.000 0.240 118 R C 2.372 178.702 176.300 0.051 0.000 1.139 118 R CA 2.071 58.181 56.100 0.017 0.000 0.952 118 R CB -0.447 29.863 30.300 0.017 0.000 0.854 118 R HN 0.212 nan 8.270 nan 0.000 0.436 119 F N 0.828 120.728 119.950 -0.083 0.000 2.091 119 F HA -0.307 4.220 4.527 -0.001 0.000 0.299 119 F C 2.066 177.849 175.800 -0.029 0.000 1.103 119 F CA 1.657 59.610 58.000 -0.079 0.000 1.228 119 F CB -0.151 38.738 39.000 -0.185 0.000 0.984 119 F HN 0.001 nan 8.300 nan 0.000 0.477 120 M N 0.451 119.991 119.600 -0.099 0.000 2.080 120 M HA -0.176 4.304 4.480 -0.001 0.000 0.260 120 M C 2.464 178.694 176.300 -0.116 0.000 1.068 120 M CA 2.258 57.392 55.300 -0.276 0.000 1.109 120 M CB -2.151 30.205 32.600 -0.406 0.000 1.342 120 M HN 0.421 nan 8.290 nan 0.000 0.405 121 T N -1.974 112.533 114.554 -0.078 0.000 2.881 121 T HA -0.124 4.225 4.350 -0.001 0.000 0.270 121 T C 1.551 176.220 174.700 -0.052 0.000 1.068 121 T CA 1.401 63.477 62.100 -0.039 0.000 1.131 121 T CB -0.370 68.472 68.868 -0.044 0.000 0.871 121 T HN 0.479 nan 8.240 nan 0.000 0.479 122 E N 0.964 121.118 120.200 -0.078 0.000 2.358 122 E HA 0.069 4.418 4.350 -0.001 0.000 0.195 122 E C 1.623 178.166 176.600 -0.094 0.000 1.010 122 E CA 0.296 56.654 56.400 -0.071 0.000 0.856 122 E CB 0.013 29.687 29.700 -0.043 0.000 0.795 122 E HN 0.543 nan 8.360 nan 0.000 0.504 123 N N -0.452 118.166 118.700 -0.137 0.000 2.270 123 N HA 0.029 4.768 4.740 -0.001 0.000 0.198 123 N C 0.718 176.161 175.510 -0.112 0.000 1.117 123 N CA 0.696 53.696 53.050 -0.084 0.000 0.845 123 N CB 1.517 39.951 38.487 -0.087 0.000 0.980 123 N HN 0.252 nan 8.380 nan 0.000 0.486 124 G N 0.548 109.276 108.800 -0.120 0.000 2.218 124 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 124 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 124 G C -0.086 174.651 174.900 -0.273 0.000 0.994 124 G CA -0.589 44.389 45.100 -0.203 0.000 0.637 124 G HN 0.195 nan 8.290 nan 0.000 0.505 125 F N 3.095 122.877 119.950 -0.280 0.000 2.443 125 F HA 0.524 5.050 4.527 -0.001 0.000 0.353 125 F C 1.570 177.244 175.800 -0.210 0.000 1.101 125 F CA 0.222 58.053 58.000 -0.280 0.000 1.226 125 F CB 1.167 39.948 39.000 -0.364 0.000 1.140 125 F HN 0.269 nan 8.300 nan 0.000 0.557 126 S N 4.212 119.900 115.700 -0.020 0.000 2.580 126 S HA 0.022 4.491 4.470 -0.001 0.000 0.266 126 S C 1.266 175.823 174.600 -0.071 0.000 1.354 126 S CA -0.911 57.256 58.200 -0.056 0.000 1.008 126 S CB 0.673 63.823 63.200 -0.082 0.000 0.898 126 S HN 0.773 nan 8.310 nan 0.000 0.555 127 L N 1.090 122.255 121.223 -0.097 0.000 2.013 127 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 127 L C 2.700 179.447 176.870 -0.205 0.000 1.073 127 L CA 2.459 57.221 54.840 -0.128 0.000 0.753 127 L CB -1.098 40.896 42.059 -0.109 0.000 0.890 127 L HN 1.025 nan 8.230 nan 0.000 0.432 128 R N -0.357 119.991 120.500 -0.254 0.000 2.083 128 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 128 R C 1.915 177.848 176.300 -0.611 0.000 1.137 128 R CA 2.137 57.951 56.100 -0.477 0.000 0.951 128 R CB -0.178 29.853 30.300 -0.447 0.000 0.851 128 R HN 0.409 nan 8.270 nan 0.000 0.434 129 D N -0.752 119.461 120.400 -0.313 0.000 2.144 129 D HA -0.071 4.568 4.640 -0.001 0.000 0.200 129 D C 1.707 177.917 176.300 -0.150 0.000 0.978 129 D CA 1.444 55.367 54.000 -0.128 0.000 0.833 129 D CB -0.481 40.344 40.800 0.041 0.000 0.961 129 D HN 0.510 nan 8.370 nan 0.000 0.470 130 G N 0.998 109.663 108.800 -0.225 0.000 2.421 130 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 130 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 130 G C 1.613 176.272 174.900 -0.401 0.000 1.171 130 G CA 0.674 45.458 45.100 -0.525 0.000 0.775 130 G HN 0.260 nan 8.290 nan 0.000 0.543 131 L N -0.422 120.634 121.223 -0.277 0.000 2.012 131 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 131 L C 2.610 179.435 176.870 -0.075 0.000 1.073 131 L CA 1.583 56.317 54.840 -0.177 0.000 0.748 131 L CB -0.759 41.201 42.059 -0.166 0.000 0.891 131 L HN 0.253 nan 8.230 nan 0.000 0.431 132 Y N 0.233 120.422 120.300 -0.186 0.000 2.151 132 Y HA -0.218 4.331 4.550 -0.002 0.000 0.284 132 Y C 2.670 178.376 175.900 -0.323 0.000 1.166 132 Y CA 0.873 58.870 58.100 -0.171 0.000 1.163 132 Y CB -1.651 36.748 38.460 -0.101 0.000 0.974 132 Y HN 0.354 nan 8.280 nan 0.000 0.511 133 A N 0.196 122.740 122.820 -0.460 0.000 1.858 133 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 133 A C 2.429 179.707 177.584 -0.511 0.000 1.190 133 A CA 1.739 53.102 52.037 -1.123 0.000 0.617 133 A CB -1.124 16.944 19.000 -1.553 0.000 0.827 133 A HN 0.408 nan 8.150 nan 0.000 0.443 134 I N -0.219 120.155 120.570 -0.328 0.000 2.163 134 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 134 I C 2.728 178.767 176.117 -0.129 0.000 1.085 134 I CA 1.608 62.815 61.300 -0.155 0.000 1.347 134 I CB -0.251 37.679 38.000 -0.117 0.000 1.044 134 I HN 0.248 nan 8.210 nan 0.000 0.408 135 S N 0.489 116.094 115.700 -0.158 0.000 2.368 135 S HA -0.158 4.311 4.470 -0.001 0.000 0.225 135 S C 2.209 176.613 174.600 -0.326 0.000 1.030 135 S CA 1.301 59.310 58.200 -0.318 0.000 0.999 135 S CB -0.327 62.752 63.200 -0.200 0.000 0.844 135 S HN 0.552 nan 8.310 nan 0.000 0.459 136 A N 1.069 123.869 122.820 -0.032 0.000 1.902 136 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 136 A C 2.330 180.085 177.584 0.286 0.000 1.181 136 A CA 1.443 53.595 52.037 0.190 0.000 0.623 136 A CB -0.897 18.314 19.000 0.351 0.000 0.818 136 A HN 0.338 nan 8.150 nan 0.000 0.443 137 V N -0.056 120.029 119.914 0.284 0.000 2.343 137 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 137 V C 2.816 179.105 176.094 0.324 0.000 1.051 137 V CA 2.371 64.872 62.300 0.335 0.000 1.036 137 V CB -0.846 31.140 31.823 0.272 0.000 0.654 137 V HN 0.565 nan 8.190 nan 0.000 0.451 138 S N -1.199 114.589 115.700 0.146 0.000 2.356 138 S HA -0.231 4.239 4.470 -0.001 0.000 0.223 138 S C 1.790 176.608 174.600 0.365 0.000 1.032 138 S CA 1.836 60.150 58.200 0.190 0.000 1.005 138 S CB -0.460 62.708 63.200 -0.053 0.000 0.867 138 S HN 0.752 nan 8.310 nan 0.000 0.449 139 H N -0.790 118.434 119.070 0.258 0.000 2.353 139 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 139 H C 2.053 177.524 175.328 0.239 0.000 1.090 139 H CA 1.429 57.609 56.048 0.221 0.000 1.327 139 H CB -0.197 29.676 29.762 0.186 0.000 1.383 139 H HN 0.402 nan 8.280 nan 0.000 0.508 140 F N 1.860 121.986 119.950 0.292 0.000 2.102 140 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 140 F C 2.244 178.204 175.800 0.267 0.000 1.105 140 F CA 1.718 59.859 58.000 0.235 0.000 1.239 140 F CB -0.666 38.450 39.000 0.194 0.000 0.991 140 F HN -0.060 nan 8.300 nan 0.000 0.474 141 T N 1.965 116.614 114.554 0.158 0.000 2.622 141 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 141 T C 2.140 176.751 174.700 -0.148 0.000 1.047 141 T CA 2.099 64.227 62.100 0.046 0.000 1.159 141 T CB -0.786 68.269 68.868 0.311 0.000 0.863 141 T HN 0.267 nan 8.240 nan 0.000 0.422 142 L N 0.730 121.942 121.223 -0.020 0.000 2.013 142 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 142 L C 3.013 179.836 176.870 -0.078 0.000 1.073 142 L CA 1.611 56.407 54.840 -0.073 0.000 0.753 142 L CB -1.140 40.968 42.059 0.081 0.000 0.890 142 L HN 0.402 nan 8.230 nan 0.000 0.432 143 G N -0.661 108.117 108.800 -0.036 0.000 2.491 143 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 143 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 143 G C 1.738 176.565 174.900 -0.121 0.000 1.180 143 G CA 0.989 46.058 45.100 -0.052 0.000 0.774 143 G HN 0.499 nan 8.290 nan 0.000 0.562 144 A N -0.081 122.598 122.820 -0.235 0.000 1.883 144 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 144 A C 2.650 180.107 177.584 -0.211 0.000 1.186 144 A CA 2.109 53.997 52.037 -0.247 0.000 0.624 144 A CB -0.810 17.962 19.000 -0.380 0.000 0.822 144 A HN 0.307 nan 8.150 nan 0.000 0.444 145 V N 0.004 119.761 119.914 -0.262 0.000 2.295 145 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 145 V C 2.599 178.603 176.094 -0.150 0.000 1.049 145 V CA 2.057 64.212 62.300 -0.242 0.000 1.024 145 V CB -0.824 30.812 31.823 -0.312 0.000 0.648 145 V HN 0.569 nan 8.190 nan 0.000 0.447 146 L N -0.429 120.722 121.223 -0.120 0.000 2.012 146 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 146 L C 2.726 179.570 176.870 -0.044 0.000 1.073 146 L CA 1.800 56.600 54.840 -0.067 0.000 0.748 146 L CB -0.662 41.370 42.059 -0.044 0.000 0.891 146 L HN 0.370 nan 8.230 nan 0.000 0.431 147 E N -0.434 119.738 120.200 -0.047 0.000 2.077 147 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 147 E C 2.102 178.699 176.600 -0.005 0.000 0.989 147 E CA 1.404 57.791 56.400 -0.022 0.000 0.800 147 E CB -0.113 29.567 29.700 -0.034 0.000 0.746 147 E HN 0.546 nan 8.360 nan 0.000 0.452 148 Q N 0.850 120.626 119.800 -0.041 0.000 2.050 148 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 148 Q C 2.117 178.124 176.000 0.011 0.000 0.980 148 Q CA 1.457 57.247 55.803 -0.022 0.000 0.840 148 Q CB 0.080 28.773 28.738 -0.075 0.000 0.898 148 Q HN 0.294 nan 8.270 nan 0.000 0.424 149 Q N -0.374 119.410 119.800 -0.026 0.000 2.046 149 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 149 Q C 2.030 178.028 176.000 -0.004 0.000 0.975 149 Q CA 1.096 56.885 55.803 -0.024 0.000 0.836 149 Q CB 0.104 28.814 28.738 -0.046 0.000 0.896 149 Q HN 0.327 nan 8.270 nan 0.000 0.428 150 E N 0.002 120.207 120.200 0.008 0.000 2.150 150 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 150 E C 1.789 178.404 176.600 0.026 0.000 0.985 150 E CA 0.845 57.252 56.400 0.011 0.000 0.814 150 E CB -0.277 29.431 29.700 0.014 0.000 0.752 150 E HN 0.444 nan 8.360 nan 0.000 0.466 151 H N 0.586 119.639 119.070 -0.029 0.000 2.353 151 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 151 H C 1.445 176.759 175.328 -0.024 0.000 1.090 151 H CA 1.939 57.972 56.048 -0.024 0.000 1.327 151 H CB 0.359 30.105 29.762 -0.026 0.000 1.383 151 H HN 0.076 nan 8.280 nan 0.000 0.508 152 T N 1.032 115.544 114.554 -0.070 0.000 2.720 152 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 152 T C 2.247 176.872 174.700 -0.124 0.000 1.037 152 T CA 1.363 63.396 62.100 -0.110 0.000 1.144 152 T CB -0.588 68.259 68.868 -0.034 0.000 0.864 152 T HN 0.500 nan 8.240 nan 0.000 0.444 153 A N 1.770 124.540 122.820 -0.084 0.000 1.858 153 A HA 0.113 4.432 4.320 -0.001 0.000 0.216 153 A C 2.746 180.278 177.584 -0.087 0.000 1.190 153 A CA 2.041 54.037 52.037 -0.068 0.000 0.617 153 A CB -1.391 17.585 19.000 -0.039 0.000 0.827 153 A HN 0.521 nan 8.150 nan 0.000 0.443 154 A N 0.038 122.794 122.820 -0.106 0.000 1.915 154 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 154 A C 1.363 178.865 177.584 -0.136 0.000 1.198 154 A CA 1.406 53.376 52.037 -0.112 0.000 0.647 154 A CB -1.052 17.879 19.000 -0.115 0.000 0.825 154 A HN 0.535 nan 8.150 nan 0.000 0.456 155 L N 0.926 122.021 121.223 -0.213 0.000 2.874 155 L HA 0.092 4.431 4.340 -0.001 0.000 0.270 155 L C 0.473 177.286 176.870 -0.096 0.000 1.404 155 L CA 0.366 55.104 54.840 -0.170 0.000 1.192 155 L CB -1.622 40.314 42.059 -0.205 0.000 1.415 155 L HN 0.513 nan 8.230 nan 0.000 0.443 165 N N 2.032 120.734 118.700 0.002 0.000 2.268 165 N HA 0.121 4.860 4.740 -0.001 0.000 0.204 165 N C -0.135 175.376 175.510 0.002 0.000 1.124 165 N CA -0.068 52.983 53.050 0.002 0.000 0.838 165 N CB 0.110 38.599 38.487 0.002 0.000 0.994 165 N HN 0.282 nan 8.380 nan 0.000 0.489 166 L N 2.114 123.338 121.223 0.002 0.000 2.453 166 L HA 0.234 4.574 4.340 -0.001 0.000 0.272 166 L C -1.603 175.267 176.870 0.000 0.000 1.182 166 L CA -1.400 53.441 54.840 0.001 0.000 0.858 166 L CB 0.197 42.257 42.059 0.001 0.000 1.120 166 L HN 0.021 nan 8.230 nan 0.000 0.474 167 P HA 0.146 nan 4.420 nan 0.000 0.272 167 P C -2.231 175.067 177.300 -0.002 0.000 1.223 167 P CA -1.445 61.654 63.100 -0.001 0.000 0.784 167 P CB 0.197 31.896 31.700 -0.001 0.000 0.923 168 P HA -0.098 nan 4.420 nan 0.000 0.216 168 P C 1.640 178.936 177.300 -0.006 0.000 1.153 168 P CA 1.447 64.545 63.100 -0.004 0.000 0.848 168 P CB 0.079 31.777 31.700 -0.004 0.000 0.787 169 L N -1.439 119.780 121.223 -0.006 0.000 2.109 169 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 169 L C 2.696 179.560 176.870 -0.009 0.000 1.086 169 L CA 0.644 55.478 54.840 -0.008 0.000 0.760 169 L CB -1.082 40.972 42.059 -0.008 0.000 0.910 169 L HN -0.050 nan 8.230 nan 0.000 0.437 170 L N 0.570 121.788 121.223 -0.008 0.000 2.042 170 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 170 L C 2.774 179.639 176.870 -0.009 0.000 1.076 170 L CA 1.740 56.575 54.840 -0.008 0.000 0.749 170 L CB -0.617 41.439 42.059 -0.005 0.000 0.893 170 L HN 0.160 nan 8.230 nan 0.000 0.432 171 R N -0.429 120.067 120.500 -0.006 0.000 2.073 171 R HA -0.236 4.104 4.340 -0.001 0.000 0.234 171 R C 2.346 178.641 176.300 -0.008 0.000 1.134 171 R CA 1.948 58.045 56.100 -0.005 0.000 0.952 171 R CB -0.475 29.823 30.300 -0.003 0.000 0.850 171 R HN 0.606 nan 8.270 nan 0.000 0.433 172 E N -0.235 119.959 120.200 -0.010 0.000 2.085 172 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 172 E C 1.790 178.380 176.600 -0.016 0.000 0.994 172 E CA 1.323 57.716 56.400 -0.012 0.000 0.801 172 E CB -0.146 29.547 29.700 -0.012 0.000 0.743 172 E HN 0.525 nan 8.360 nan 0.000 0.453 173 A N 0.889 123.698 122.820 -0.018 0.000 1.902 173 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 173 A C 2.192 179.759 177.584 -0.028 0.000 1.181 173 A CA 1.060 53.083 52.037 -0.024 0.000 0.623 173 A CB -0.596 18.390 19.000 -0.022 0.000 0.818 173 A HN 0.300 nan 8.150 nan 0.000 0.443 174 L N -0.812 120.396 121.223 -0.025 0.000 2.046 174 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 174 L C 2.907 179.762 176.870 -0.024 0.000 1.077 174 L CA 1.662 56.485 54.840 -0.028 0.000 0.747 174 L CB -0.619 41.431 42.059 -0.016 0.000 0.896 174 L HN 0.493 nan 8.230 nan 0.000 0.432 175 Q N -0.043 119.748 119.800 -0.016 0.000 2.050 175 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 175 Q C 2.287 178.277 176.000 -0.017 0.000 0.980 175 Q CA 1.526 57.322 55.803 -0.012 0.000 0.840 175 Q CB -0.184 28.549 28.738 -0.009 0.000 0.898 175 Q HN 0.505 nan 8.270 nan 0.000 0.424 176 I N 0.319 120.876 120.570 -0.021 0.000 2.127 176 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 176 I C 2.534 178.635 176.117 -0.027 0.000 1.075 176 I CA 1.149 62.435 61.300 -0.023 0.000 1.334 176 I CB -0.286 37.697 38.000 -0.028 0.000 1.040 176 I HN 0.331 nan 8.210 nan 0.000 0.405 177 M N 0.150 119.726 119.600 -0.038 0.000 2.082 177 M HA -0.263 4.216 4.480 -0.001 0.000 0.258 177 M C 1.290 177.557 176.300 -0.056 0.000 1.069 177 M CA 1.904 57.170 55.300 -0.056 0.000 1.102 177 M CB -0.618 31.930 32.600 -0.087 0.000 1.336 177 M HN 0.221 nan 8.290 nan 0.000 0.404 178 D N -0.541 119.833 120.400 -0.043 0.000 2.349 178 D HA -0.005 4.634 4.640 -0.001 0.000 0.224 178 D C 1.762 178.059 176.300 -0.004 0.000 1.029 178 D CA 0.682 54.672 54.000 -0.017 0.000 0.879 178 D CB -0.027 40.776 40.800 0.005 0.000 0.906 178 D HN 0.402 nan 8.370 nan 0.000 0.528 179 S N -0.290 115.404 115.700 -0.009 0.000 2.501 179 S HA -0.019 4.450 4.470 -0.001 0.000 0.220 179 S C 0.659 175.258 174.600 -0.002 0.000 0.997 179 S CA -0.020 58.177 58.200 -0.004 0.000 0.919 179 S CB 0.405 63.601 63.200 -0.006 0.000 0.778 179 S HN 0.235 nan 8.310 nan 0.000 0.523 180 D N 0.723 121.121 120.400 -0.003 0.000 2.798 180 D HA 0.200 4.839 4.640 -0.001 0.000 0.308 180 D C -0.434 175.863 176.300 -0.005 0.000 1.187 180 D CA -0.214 53.786 54.000 -0.001 0.000 1.033 180 D CB 0.380 41.184 40.800 0.006 0.000 1.445 180 D HN 0.036 nan 8.370 nan 0.000 0.550 181 D N -1.769 118.627 120.400 -0.008 0.000 2.347 181 D HA 0.206 4.845 4.640 -0.001 0.000 0.215 181 D C 1.558 177.842 176.300 -0.028 0.000 0.976 181 D CA 1.025 55.014 54.000 -0.019 0.000 0.884 181 D CB 0.001 40.783 40.800 -0.031 0.000 0.915 181 D HN 0.836 nan 8.370 nan 0.000 0.526 182 G N 0.224 109.017 108.800 -0.011 0.000 2.296 182 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.188 182 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.188 182 G C 0.857 175.792 174.900 0.058 0.000 1.000 182 G CA 0.209 45.308 45.100 -0.001 0.000 0.672 182 G HN 0.365 nan 8.290 nan 0.000 0.483 183 E N 0.281 120.514 120.200 0.055 0.000 2.106 183 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 183 E C 2.322 179.039 176.600 0.195 0.000 0.984 183 E CA 1.441 57.920 56.400 0.132 0.000 0.806 183 E CB -0.084 29.664 29.700 0.080 0.000 0.750 183 E HN 0.708 nan 8.360 nan 0.000 0.458 184 Q N -0.153 119.720 119.800 0.121 0.000 2.050 184 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 184 Q C 2.242 178.330 176.000 0.146 0.000 0.980 184 Q CA 1.351 57.223 55.803 0.115 0.000 0.840 184 Q CB -0.171 28.606 28.738 0.065 0.000 0.898 184 Q HN 0.279 nan 8.270 nan 0.000 0.424 185 A N 0.788 123.690 122.820 0.137 0.000 1.902 185 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 185 A C 1.885 179.635 177.584 0.276 0.000 1.181 185 A CA 1.219 53.349 52.037 0.155 0.000 0.623 185 A CB -0.773 18.291 19.000 0.108 0.000 0.818 185 A HN 0.449 nan 8.150 nan 0.000 0.443 186 F N 0.748 120.786 119.950 0.146 0.000 2.102 186 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 186 F C 1.836 177.818 175.800 0.303 0.000 1.105 186 F CA 1.835 59.968 58.000 0.222 0.000 1.239 186 F CB -0.409 38.613 39.000 0.036 0.000 0.991 186 F HN 0.133 nan 8.300 nan 0.000 0.474 187 L N -0.551 120.703 121.223 0.052 0.000 2.093 187 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 187 L C 2.715 179.523 176.870 -0.103 0.000 1.085 187 L CA 1.429 56.197 54.840 -0.121 0.000 0.755 187 L CB -1.127 40.960 42.059 0.047 0.000 0.904 187 L HN 0.297 nan 8.230 nan 0.000 0.435 188 H N 0.380 119.411 119.070 -0.065 0.000 2.321 188 H HA -0.124 4.431 4.556 -0.002 0.000 0.300 188 H C 2.091 177.331 175.328 -0.147 0.000 1.087 188 H CA 1.800 57.801 56.048 -0.079 0.000 1.319 188 H CB 0.069 29.814 29.762 -0.028 0.000 1.379 188 H HN 0.329 nan 8.280 nan 0.000 0.501 189 G N 1.228 110.040 108.800 0.019 0.000 2.418 189 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 189 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 189 G C 1.833 176.345 174.900 -0.646 0.000 1.158 189 G CA 0.762 45.704 45.100 -0.262 0.000 0.771 189 G HN 0.370 nan 8.290 nan 0.000 0.545 190 L N 0.710 121.603 121.223 -0.550 0.000 2.012 190 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 190 L C 2.590 179.220 176.870 -0.402 0.000 1.073 190 L CA 1.974 56.503 54.840 -0.519 0.000 0.748 190 L CB -0.513 41.234 42.059 -0.521 0.000 0.891 190 L HN 0.124 nan 8.230 nan 0.000 0.431 191 E N -0.474 119.518 120.200 -0.347 0.000 2.072 191 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 191 E C 2.275 178.682 176.600 -0.323 0.000 0.985 191 E CA 1.351 57.568 56.400 -0.305 0.000 0.801 191 E CB -0.444 29.076 29.700 -0.299 0.000 0.750 191 E HN 0.513 nan 8.360 nan 0.000 0.452 192 S N 1.296 116.788 115.700 -0.346 0.000 2.353 192 S HA -0.170 4.299 4.470 -0.001 0.000 0.222 192 S C 1.937 176.314 174.600 -0.371 0.000 1.035 192 S CA 0.893 58.910 58.200 -0.304 0.000 1.025 192 S CB -0.372 62.685 63.200 -0.239 0.000 0.902 192 S HN 0.101 nan 8.310 nan 0.000 0.440 193 L N 1.768 122.688 121.223 -0.505 0.000 1.990 193 L HA -0.101 4.238 4.340 -0.001 0.000 0.213 193 L C 2.059 178.292 176.870 -1.061 0.000 1.072 193 L CA 1.645 56.053 54.840 -0.720 0.000 0.755 193 L CB -0.827 40.832 42.059 -0.668 0.000 0.889 193 L HN 0.323 nan 8.230 nan 0.000 0.432 194 I N -1.384 118.794 120.570 -0.654 0.000 2.179 194 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 194 I C 2.617 178.635 176.117 -0.165 0.000 1.088 194 I CA 1.223 62.313 61.300 -0.349 0.000 1.357 194 I CB -0.279 37.638 38.000 -0.139 0.000 1.051 194 I HN 0.246 nan 8.210 nan 0.000 0.409 195 R N 1.471 121.851 120.500 -0.200 0.000 2.092 195 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 195 R C 2.174 178.450 176.300 -0.040 0.000 1.119 195 R CA 1.675 57.722 56.100 -0.088 0.000 0.970 195 R CB -1.221 29.008 30.300 -0.118 0.000 0.864 195 R HN 0.350 nan 8.270 nan 0.000 0.440 196 G N -0.338 108.375 108.800 -0.145 0.000 2.440 196 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 196 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 196 G C 1.046 176.016 174.900 0.116 0.000 1.154 196 G CA 0.977 46.039 45.100 -0.063 0.000 0.767 196 G HN 0.318 nan 8.290 nan 0.000 0.552 197 F N 1.043 121.110 119.950 0.195 0.000 2.134 197 F HA 0.023 4.549 4.527 -0.002 0.000 0.299 197 F C 2.448 178.419 175.800 0.286 0.000 1.097 197 F CA 0.816 58.973 58.000 0.261 0.000 1.264 197 F CB -0.996 38.224 39.000 0.365 0.000 1.001 197 F HN 0.293 nan 8.300 nan 0.000 0.479 198 E N 0.725 121.289 120.200 0.606 0.000 2.051 198 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 198 E C 2.306 179.041 176.600 0.225 0.000 0.991 198 E CA 1.442 58.151 56.400 0.516 0.000 0.799 198 E CB -0.110 29.816 29.700 0.378 0.000 0.748 198 E HN 0.175 nan 8.360 nan 0.000 0.449 199 V N 1.119 121.124 119.914 0.152 0.000 2.282 199 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 199 V C 2.596 178.730 176.094 0.067 0.000 1.057 199 V CA 2.307 64.656 62.300 0.082 0.000 1.032 199 V CB -0.698 31.159 31.823 0.056 0.000 0.645 199 V HN 0.359 nan 8.190 nan 0.000 0.447 200 Q N -0.120 119.737 119.800 0.095 0.000 2.084 200 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 200 Q C 1.978 177.966 176.000 -0.020 0.000 0.978 200 Q CA 2.132 57.971 55.803 0.060 0.000 0.844 200 Q CB -0.577 28.230 28.738 0.117 0.000 0.898 200 Q HN 0.543 nan 8.270 nan 0.000 0.426 201 L N 0.302 121.479 121.223 -0.076 0.000 2.017 201 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 201 L C 2.249 179.023 176.870 -0.160 0.000 1.073 201 L CA 2.658 57.329 54.840 -0.281 0.000 0.745 201 L CB -1.154 40.551 42.059 -0.590 0.000 0.894 201 L HN 0.546 nan 8.230 nan 0.000 0.432 202 T N -3.198 111.321 114.554 -0.058 0.000 3.035 202 T HA 0.019 4.368 4.350 -0.001 0.000 0.268 202 T C 1.835 176.517 174.700 -0.029 0.000 1.109 202 T CA 0.684 62.766 62.100 -0.030 0.000 1.119 202 T CB -0.721 68.157 68.868 0.017 0.000 0.900 202 T HN 0.373 nan 8.240 nan 0.000 0.503 203 A N 1.498 124.302 122.820 -0.025 0.000 2.019 203 A HA 0.273 4.592 4.320 -0.001 0.000 0.219 203 A C 1.608 179.175 177.584 -0.028 0.000 1.164 203 A CA 1.109 53.136 52.037 -0.017 0.000 0.644 203 A CB -0.718 18.278 19.000 -0.006 0.000 0.805 203 A HN 0.649 nan 8.150 nan 0.000 0.449 204 L N -3.457 117.736 121.223 -0.049 0.000 5.704 204 L HA -0.364 3.975 4.340 -0.001 0.000 0.053 204 L C 1.507 178.357 176.870 -0.034 0.000 2.571 204 L CA 1.707 56.516 54.840 -0.051 0.000 1.641 204 L CB -1.077 40.955 42.059 -0.046 0.000 2.792 204 L HN 0.356 nan 8.230 nan 0.000 0.961 205 L N 0.113 121.320 121.223 -0.026 0.000 2.592 205 L HA 0.111 4.450 4.340 -0.001 0.000 0.227 205 L C 0.816 177.679 176.870 -0.012 0.000 1.127 205 L CA -0.073 54.756 54.840 -0.018 0.000 0.884 205 L CB -0.186 41.863 42.059 -0.017 0.000 1.065 205 L HN 0.402 nan 8.230 nan 0.000 0.457 206 Q N 0.965 120.759 119.800 -0.011 0.000 2.392 206 Q HA 0.249 4.588 4.340 -0.001 0.000 0.262 206 Q C -0.075 175.924 176.000 -0.002 0.000 1.003 206 Q CA -0.110 55.689 55.803 -0.006 0.000 0.888 206 Q CB 1.501 30.236 28.738 -0.006 0.000 1.260 206 Q HN 0.235 nan 8.270 nan 0.000 0.435 207 I N 1.988 122.558 120.570 -0.000 0.000 2.556 207 I HA 0.089 4.258 4.170 -0.001 0.000 0.284 207 I C 0.159 176.278 176.117 0.005 0.000 1.114 207 I CA 0.118 61.419 61.300 0.003 0.000 1.418 207 I CB 0.369 38.371 38.000 0.003 0.000 1.394 207 I HN 0.339 nan 8.210 nan 0.000 0.552 208 V N 0.000 119.919 119.914 0.008 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.306 62.300 0.010 0.000 1.235 208 V CB 0.000 31.831 31.823 0.013 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556