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 1coh_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.134 176.094 0.067 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 H N 0.966 120.009 119.070 -0.046 0.000 2.974 2 H HA 0.710 5.267 4.556 0.001 0.000 0.285 2 H C -2.077 173.223 175.328 -0.047 0.000 1.227 2 H CA -0.308 55.715 56.048 -0.042 0.000 1.569 2 H CB 0.978 30.721 29.762 -0.032 0.000 1.648 2 H HN 0.533 nan 8.280 nan 0.000 0.521 3 L N 3.589 124.564 121.223 -0.413 0.000 2.331 3 L HA 0.296 4.636 4.340 0.001 0.000 0.275 3 L C 0.979 177.552 176.870 -0.495 0.000 1.022 3 L CA -0.929 53.655 54.840 -0.427 0.000 0.812 3 L CB 2.056 43.968 42.059 -0.245 0.000 1.257 3 L HN 0.608 nan 8.230 nan 0.000 0.435 4 T N -1.620 112.691 114.554 -0.406 0.000 2.898 4 T HA 0.169 4.520 4.350 0.001 0.000 0.301 4 T C -1.749 172.855 174.700 -0.160 0.000 1.049 4 T CA -1.415 60.539 62.100 -0.244 0.000 1.095 4 T CB 0.856 69.633 68.868 -0.151 0.000 0.976 4 T HN 0.422 nan 8.240 nan 0.000 0.539 5 P HA -0.132 nan 4.420 nan 0.000 0.221 5 P C 1.303 178.558 177.300 -0.075 0.000 1.145 5 P CA 1.052 64.103 63.100 -0.083 0.000 0.795 5 P CB 0.091 31.757 31.700 -0.057 0.000 0.775 6 E N 0.516 120.674 120.200 -0.071 0.000 2.170 6 E HA -0.111 4.240 4.350 0.001 0.000 0.191 6 E C 1.718 178.275 176.600 -0.070 0.000 0.981 6 E CA 0.836 57.201 56.400 -0.058 0.000 0.830 6 E CB -0.726 28.946 29.700 -0.046 0.000 0.775 6 E HN 0.373 nan 8.360 nan 0.000 0.470 7 E N 1.283 121.425 120.200 -0.096 0.000 2.112 7 E HA -0.077 4.273 4.350 0.001 0.000 0.190 7 E C 2.112 178.631 176.600 -0.134 0.000 0.979 7 E CA 0.610 56.943 56.400 -0.112 0.000 0.814 7 E CB 0.016 29.635 29.700 -0.136 0.000 0.762 7 E HN 0.148 nan 8.360 nan 0.000 0.460 8 K N 1.091 121.408 120.400 -0.139 0.000 2.026 8 K HA -0.157 4.164 4.320 0.001 0.000 0.208 8 K C 2.305 178.840 176.600 -0.109 0.000 1.048 8 K CA 1.756 57.958 56.287 -0.143 0.000 0.929 8 K CB -0.082 32.341 32.500 -0.129 0.000 0.713 8 K HN 0.090 nan 8.250 nan 0.000 0.439 9 S N -0.266 115.388 115.700 -0.078 0.000 2.461 9 S HA 0.024 4.494 4.470 0.001 0.000 0.228 9 S C 2.056 176.639 174.600 -0.030 0.000 1.005 9 S CA 0.646 58.817 58.200 -0.048 0.000 0.942 9 S CB 0.076 63.253 63.200 -0.037 0.000 0.776 9 S HN 0.382 nan 8.310 nan 0.000 0.514 10 A N 1.356 124.154 122.820 -0.038 0.000 1.929 10 A HA 0.185 4.505 4.320 0.001 0.000 0.216 10 A C 2.327 179.930 177.584 0.032 0.000 1.176 10 A CA 1.270 53.304 52.037 -0.005 0.000 0.628 10 A CB -0.913 18.077 19.000 -0.016 0.000 0.816 10 A HN 0.431 nan 8.150 nan 0.000 0.444 11 V N -0.524 119.349 119.914 -0.068 0.000 2.307 11 V HA -0.204 3.916 4.120 0.001 0.000 0.245 11 V C 2.758 178.884 176.094 0.054 0.000 1.045 11 V CA 2.492 64.690 62.300 -0.171 0.000 1.024 11 V CB -1.035 30.515 31.823 -0.455 0.000 0.651 11 V HN 0.576 nan 8.190 nan 0.000 0.449 12 T N 0.145 114.702 114.554 0.006 0.000 2.708 12 T HA -0.143 4.207 4.350 0.001 0.000 0.266 12 T C 2.046 176.822 174.700 0.128 0.000 1.037 12 T CA 1.636 63.771 62.100 0.059 0.000 1.146 12 T CB -0.393 68.471 68.868 -0.007 0.000 0.865 12 T HN 0.560 nan 8.240 nan 0.000 0.435 13 A N 1.065 123.934 122.820 0.082 0.000 1.883 13 A HA -0.040 4.280 4.320 0.001 0.000 0.217 13 A C 2.234 179.858 177.584 0.067 0.000 1.186 13 A CA 1.432 53.507 52.037 0.063 0.000 0.624 13 A CB -0.872 18.147 19.000 0.031 0.000 0.822 13 A HN 0.421 nan 8.150 nan 0.000 0.444 14 L N -1.507 119.767 121.223 0.086 0.000 2.093 14 L HA -0.076 4.265 4.340 0.001 0.000 0.208 14 L C 2.228 179.144 176.870 0.077 0.000 1.085 14 L CA 1.520 56.338 54.840 -0.037 0.000 0.755 14 L CB -0.414 41.658 42.059 0.021 0.000 0.904 14 L HN 0.696 nan 8.230 nan 0.000 0.435 15 W N 0.048 121.407 121.300 0.099 0.000 2.467 15 W HA -0.049 4.611 4.660 0.001 0.000 0.275 15 W C 1.828 178.411 176.519 0.107 0.000 1.239 15 W CA 0.907 58.343 57.345 0.152 0.000 1.266 15 W CB -0.162 29.411 29.460 0.190 0.000 1.112 15 W HN 0.370 nan 8.180 nan 0.000 0.576 16 G N 0.805 109.711 108.800 0.177 0.000 2.535 16 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 16 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 16 G C 1.378 176.294 174.900 0.026 0.000 1.122 16 G CA 0.545 45.696 45.100 0.085 0.000 0.769 16 G HN 0.267 nan 8.290 nan 0.000 0.549 17 K N -0.272 120.144 120.400 0.027 0.000 2.358 17 K HA 0.259 4.580 4.320 0.001 0.000 0.197 17 K C -0.147 176.519 176.600 0.110 0.000 1.025 17 K CA -0.275 56.070 56.287 0.097 0.000 1.104 17 K CB 1.379 33.994 32.500 0.193 0.000 0.855 17 K HN 0.098 nan 8.250 nan 0.000 0.531 18 V N 2.775 122.624 119.914 -0.108 0.000 2.498 18 V HA 0.051 4.171 4.120 0.001 0.000 0.279 18 V C 0.063 175.990 176.094 -0.278 0.000 1.048 18 V CA -0.890 61.241 62.300 -0.281 0.000 0.967 18 V CB 1.097 32.396 31.823 -0.872 0.000 0.988 18 V HN 0.241 nan 8.190 nan 0.000 0.473 19 N N 4.780 123.364 118.700 -0.193 0.000 2.415 19 N HA 0.097 4.838 4.740 0.001 0.000 0.250 19 N C 0.768 176.166 175.510 -0.187 0.000 1.127 19 N CA 0.090 53.052 53.050 -0.146 0.000 0.945 19 N CB 1.542 39.981 38.487 -0.079 0.000 1.196 19 N HN 0.387 nan 8.380 nan 0.000 0.499 20 V N 3.274 123.090 119.914 -0.164 0.000 2.343 20 V HA -0.217 3.904 4.120 0.001 0.000 0.247 20 V C 1.498 177.562 176.094 -0.049 0.000 1.051 20 V CA 1.611 63.849 62.300 -0.102 0.000 1.036 20 V CB -0.392 31.450 31.823 0.032 0.000 0.654 20 V HN 0.566 nan 8.190 nan 0.000 0.451 21 D N -0.274 120.107 120.400 -0.032 0.000 2.123 21 D HA -0.203 4.437 4.640 0.001 0.000 0.196 21 D C 2.220 178.496 176.300 -0.041 0.000 0.992 21 D CA 1.729 55.715 54.000 -0.022 0.000 0.833 21 D CB -0.127 40.664 40.800 -0.014 0.000 0.954 21 D HN 0.673 nan 8.370 nan 0.000 0.455 22 E N 0.206 120.370 120.200 -0.059 0.000 2.076 22 E HA -0.090 4.260 4.350 0.001 0.000 0.190 22 E C 1.964 178.510 176.600 -0.090 0.000 0.979 22 E CA 0.544 56.913 56.400 -0.051 0.000 0.807 22 E CB 0.171 29.856 29.700 -0.026 0.000 0.761 22 E HN 0.006 nan 8.360 nan 0.000 0.454 23 V N 1.014 120.821 119.914 -0.178 0.000 2.427 23 V HA -0.126 3.994 4.120 0.001 0.000 0.248 23 V C 2.412 178.418 176.094 -0.145 0.000 1.051 23 V CA 1.734 63.875 62.300 -0.264 0.000 1.048 23 V CB -0.686 30.905 31.823 -0.386 0.000 0.666 23 V HN 0.516 nan 8.190 nan 0.000 0.456 24 G N 0.347 109.093 108.800 -0.088 0.000 2.446 24 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 24 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 24 G C 1.644 176.515 174.900 -0.048 0.000 1.168 24 G CA 0.999 46.069 45.100 -0.052 0.000 0.771 24 G HN 0.572 nan 8.290 nan 0.000 0.551 25 G N 0.163 108.938 108.800 -0.042 0.000 2.422 25 G HA2 -0.162 3.799 3.960 0.001 0.000 0.218 25 G HA3 -0.162 3.799 3.960 0.001 0.000 0.218 25 G C 1.577 176.457 174.900 -0.032 0.000 1.146 25 G CA 1.199 46.281 45.100 -0.030 0.000 0.769 25 G HN 0.541 nan 8.290 nan 0.000 0.547 26 E N 0.167 120.343 120.200 -0.041 0.000 2.112 26 E HA 0.096 4.447 4.350 0.001 0.000 0.190 26 E C 2.745 179.317 176.600 -0.046 0.000 0.979 26 E CA 0.749 57.129 56.400 -0.033 0.000 0.814 26 E CB -0.134 29.555 29.700 -0.019 0.000 0.762 26 E HN 0.337 nan 8.360 nan 0.000 0.460 27 A N 0.784 123.567 122.820 -0.062 0.000 1.897 27 A HA -0.098 4.223 4.320 0.001 0.000 0.215 27 A C 2.054 179.620 177.584 -0.030 0.000 1.181 27 A CA 0.841 52.845 52.037 -0.056 0.000 0.620 27 A CB -0.436 18.517 19.000 -0.080 0.000 0.821 27 A HN 0.348 nan 8.150 nan 0.000 0.443 28 L N -0.227 120.981 121.223 -0.026 0.000 2.179 28 L HA 0.120 4.461 4.340 0.001 0.000 0.208 28 L C 2.343 179.200 176.870 -0.023 0.000 1.096 28 L CA 1.819 56.654 54.840 -0.008 0.000 0.779 28 L CB -0.664 41.390 42.059 -0.007 0.000 0.922 28 L HN 0.297 nan 8.230 nan 0.000 0.443 29 G N -0.901 107.881 108.800 -0.030 0.000 2.408 29 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 29 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 29 G C 1.760 176.636 174.900 -0.040 0.000 1.150 29 G CA 0.505 45.586 45.100 -0.033 0.000 0.776 29 G HN 0.323 nan 8.290 nan 0.000 0.542 30 R N -0.698 119.775 120.500 -0.045 0.000 2.148 30 R HA 0.094 4.435 4.340 0.001 0.000 0.223 30 R C 2.423 178.688 176.300 -0.059 0.000 1.088 30 R CA 0.594 56.653 56.100 -0.067 0.000 0.985 30 R CB -0.359 29.896 30.300 -0.074 0.000 0.880 30 R HN 0.363 nan 8.270 nan 0.000 0.451 31 L N 0.786 122.008 121.223 -0.002 0.000 2.012 31 L HA -0.175 4.165 4.340 0.001 0.000 0.210 31 L C 1.700 178.577 176.870 0.011 0.000 1.073 31 L CA 1.745 56.623 54.840 0.063 0.000 0.748 31 L CB -0.291 41.819 42.059 0.086 0.000 0.891 31 L HN 0.071 nan 8.230 nan 0.000 0.431 32 L N -1.560 119.660 121.223 -0.006 0.000 2.376 32 L HA -0.051 4.290 4.340 0.001 0.000 0.219 32 L C 2.171 179.007 176.870 -0.056 0.000 1.133 32 L CA 0.927 55.763 54.840 -0.008 0.000 0.816 32 L CB -0.549 41.513 42.059 0.004 0.000 0.933 32 L HN 0.111 nan 8.230 nan 0.000 0.449 33 V N -2.254 117.607 119.914 -0.088 0.000 2.575 33 V HA -0.064 4.056 4.120 0.001 0.000 0.242 33 V C 2.128 178.109 176.094 -0.189 0.000 1.045 33 V CA 0.838 63.073 62.300 -0.109 0.000 1.065 33 V CB 0.389 32.153 31.823 -0.098 0.000 0.717 33 V HN 0.138 nan 8.190 nan 0.000 0.467 34 V N -1.332 118.401 119.914 -0.301 0.000 2.488 34 V HA -0.052 4.069 4.120 0.001 0.000 0.246 34 V C 0.631 176.256 176.094 -0.781 0.000 1.046 34 V CA 1.162 63.135 62.300 -0.545 0.000 1.053 34 V CB -0.455 30.927 31.823 -0.735 0.000 0.679 34 V HN 0.587 nan 8.190 nan 0.000 0.458 35 Y N -0.083 119.992 120.300 -0.375 0.000 2.837 35 Y HA 0.412 4.962 4.550 0.001 0.000 0.356 35 Y C -1.932 173.500 175.900 -0.781 0.000 1.035 35 Y CA -3.042 54.531 58.100 -0.878 0.000 1.165 35 Y CB 0.447 38.293 38.460 -1.023 0.000 1.147 35 Y HN 0.172 nan 8.280 nan 0.000 0.628 36 P HA -0.145 nan 4.420 nan 0.000 0.225 36 P C 1.023 178.342 177.300 0.033 0.000 1.148 36 P CA 1.268 64.328 63.100 -0.065 0.000 0.779 36 P CB -0.098 31.631 31.700 0.049 0.000 0.780 37 W N 0.028 121.381 121.300 0.089 0.000 2.699 37 W HA 0.023 4.683 4.660 0.001 0.000 0.249 37 W C 1.317 177.853 176.519 0.029 0.000 1.280 37 W CA 1.179 58.543 57.345 0.033 0.000 1.345 37 W CB -2.278 27.195 29.460 0.021 0.000 1.128 37 W HN -0.081 nan 8.180 nan 0.000 0.642 38 T N -1.869 112.639 114.554 -0.076 0.000 3.160 38 T HA -0.060 4.290 4.350 0.001 0.000 0.257 38 T C 1.419 176.262 174.700 0.239 0.000 1.147 38 T CA 0.940 63.110 62.100 0.116 0.000 1.064 38 T CB -0.378 68.542 68.868 0.087 0.000 0.949 38 T HN 0.438 nan 8.240 nan 0.000 0.526 39 Q N 0.933 120.824 119.800 0.152 0.000 2.436 39 Q HA -0.008 4.333 4.340 0.001 0.000 0.209 39 Q C 2.502 178.520 176.000 0.029 0.000 0.965 39 Q CA 0.635 56.559 55.803 0.202 0.000 0.910 39 Q CB -0.202 28.605 28.738 0.114 0.000 0.980 39 Q HN 0.736 nan 8.270 nan 0.000 0.491 40 R N 0.021 120.414 120.500 -0.178 0.000 2.193 40 R HA -0.130 4.210 4.340 0.001 0.000 0.229 40 R C 0.956 176.914 176.300 -0.569 0.000 1.110 40 R CA 1.329 57.202 56.100 -0.377 0.000 0.988 40 R CB -0.299 29.700 30.300 -0.502 0.000 0.871 40 R HN 0.208 nan 8.270 nan 0.000 0.458 41 F N -0.510 119.172 119.950 -0.448 0.000 2.789 41 F HA 0.236 4.763 4.527 0.001 0.000 0.300 41 F C 0.630 175.923 175.800 -0.846 0.000 1.132 41 F CA 0.166 57.725 58.000 -0.734 0.000 1.404 41 F CB 0.385 38.679 39.000 -1.176 0.000 1.114 41 F HN -0.099 nan 8.300 nan 0.000 0.584 42 F N 0.021 119.849 119.950 -0.204 0.000 2.805 42 F HA 0.155 4.683 4.527 0.001 0.000 0.317 42 F C 1.460 177.091 175.800 -0.281 0.000 1.146 42 F CA -0.404 57.257 58.000 -0.565 0.000 1.265 42 F CB -0.108 38.505 39.000 -0.646 0.000 0.992 42 F HN 0.009 nan 8.300 nan 0.000 0.511 43 E N -0.658 119.538 120.200 -0.007 0.000 2.481 43 E HA -0.096 4.255 4.350 0.001 0.000 0.195 43 E C 2.017 178.685 176.600 0.113 0.000 1.047 43 E CA 0.834 57.270 56.400 0.059 0.000 0.867 43 E CB -0.010 29.703 29.700 0.021 0.000 0.858 43 E HN 0.277 nan 8.360 nan 0.000 0.513 44 S N 0.418 116.200 115.700 0.137 0.000 2.469 44 S HA -0.078 4.393 4.470 0.001 0.000 0.238 44 S C 1.290 176.123 174.600 0.387 0.000 0.998 44 S CA 0.489 58.828 58.200 0.230 0.000 0.957 44 S CB -0.578 62.770 63.200 0.247 0.000 0.764 44 S HN 0.474 nan 8.310 nan 0.000 0.514 45 F N 1.185 121.194 119.950 0.099 0.000 2.765 45 F HA 0.313 4.840 4.527 0.001 0.000 0.302 45 F C 1.815 177.645 175.800 0.050 0.000 1.111 45 F CA -0.173 57.872 58.000 0.075 0.000 1.359 45 F CB 0.290 39.341 39.000 0.086 0.000 1.097 45 F HN 0.542 nan 8.300 nan 0.000 0.577 46 G N 0.700 109.629 108.800 0.216 0.000 2.513 46 G HA2 -0.273 3.688 3.960 0.001 0.000 0.227 46 G HA3 -0.273 3.688 3.960 0.001 0.000 0.227 46 G C -1.131 173.834 174.900 0.107 0.000 1.176 46 G CA -0.434 44.740 45.100 0.124 0.000 0.967 46 G HN 0.134 nan 8.290 nan 0.000 0.587 47 D N 1.328 121.774 120.400 0.078 0.000 2.336 47 D HA 0.524 5.164 4.640 0.001 0.000 0.249 47 D C 1.102 177.440 176.300 0.064 0.000 1.213 47 D CA -0.070 53.966 54.000 0.059 0.000 0.870 47 D CB 0.268 41.091 40.800 0.039 0.000 1.076 47 D HN 0.429 nan 8.370 nan 0.000 0.483 48 L N 3.038 124.300 121.223 0.065 0.000 3.202 48 L HA 0.088 4.429 4.340 0.001 0.000 0.278 48 L C 1.737 178.630 176.870 0.039 0.000 1.268 48 L CA -0.135 54.740 54.840 0.059 0.000 1.034 48 L CB 0.250 42.357 42.059 0.079 0.000 1.407 48 L HN 0.330 nan 8.230 nan 0.000 0.581 49 S N -1.590 114.129 115.700 0.031 0.000 2.414 49 S HA -0.007 4.463 4.470 0.001 0.000 0.227 49 S C 1.051 175.660 174.600 0.015 0.000 1.022 49 S CA 0.649 58.863 58.200 0.024 0.000 0.958 49 S CB -0.233 62.980 63.200 0.021 0.000 0.797 49 S HN 0.457 nan 8.310 nan 0.000 0.493 50 T N -2.648 111.912 114.554 0.010 0.000 2.916 50 T HA 0.598 4.949 4.350 0.001 0.000 0.292 50 T C -2.646 172.051 174.700 -0.005 0.000 1.064 50 T CA -1.935 60.166 62.100 0.001 0.000 1.011 50 T CB 1.551 70.419 68.868 -0.000 0.000 1.152 50 T HN -0.229 nan 8.240 nan 0.000 0.510 51 P HA -0.122 nan 4.420 nan 0.000 0.216 51 P C 1.059 178.348 177.300 -0.019 0.000 1.157 51 P CA 1.250 64.335 63.100 -0.025 0.000 0.880 51 P CB 0.014 31.693 31.700 -0.034 0.000 0.791 52 D N -1.158 119.233 120.400 -0.015 0.000 2.144 52 D HA -0.095 4.546 4.640 0.001 0.000 0.200 52 D C 1.964 178.260 176.300 -0.007 0.000 0.978 52 D CA 1.466 55.458 54.000 -0.012 0.000 0.833 52 D CB -0.577 40.216 40.800 -0.011 0.000 0.961 52 D HN 0.079 nan 8.370 nan 0.000 0.470 53 A N 0.645 123.464 122.820 -0.001 0.000 1.930 53 A HA -0.112 4.209 4.320 0.001 0.000 0.217 53 A C 2.538 180.128 177.584 0.010 0.000 1.175 53 A CA 1.006 53.047 52.037 0.007 0.000 0.627 53 A CB -0.615 18.394 19.000 0.014 0.000 0.815 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 V N -0.097 119.821 119.914 0.008 0.000 2.307 54 V HA -0.253 3.867 4.120 0.001 0.000 0.245 54 V C 2.603 178.697 176.094 -0.001 0.000 1.045 54 V CA 1.956 64.262 62.300 0.009 0.000 1.024 54 V CB -0.628 31.195 31.823 -0.001 0.000 0.651 54 V HN 0.494 nan 8.190 nan 0.000 0.449 55 M N 0.412 120.005 119.600 -0.011 0.000 2.394 55 M HA 0.030 4.511 4.480 0.001 0.000 0.264 55 M C 2.006 178.299 176.300 -0.013 0.000 1.073 55 M CA 1.612 56.903 55.300 -0.015 0.000 1.111 55 M CB -1.415 31.173 32.600 -0.020 0.000 1.401 55 M HN 0.437 nan 8.290 nan 0.000 0.448 56 G N -0.151 108.643 108.800 -0.010 0.000 3.088 56 G HA2 -0.053 3.908 3.960 0.001 0.000 0.217 56 G HA3 -0.053 3.908 3.960 0.001 0.000 0.217 56 G C 0.555 175.447 174.900 -0.014 0.000 1.159 56 G CA -0.281 44.812 45.100 -0.012 0.000 0.760 56 G HN 0.363 nan 8.290 nan 0.000 0.550 57 N N 1.514 120.208 118.700 -0.009 0.000 2.452 57 N HA 0.099 4.840 4.740 0.001 0.000 0.266 57 N C -1.239 174.244 175.510 -0.044 0.000 1.175 57 N CA -1.427 51.614 53.050 -0.014 0.000 0.945 57 N CB 2.238 40.735 38.487 0.016 0.000 1.063 57 N HN -0.041 nan 8.380 nan 0.000 0.472 58 P HA -0.065 nan 4.420 nan 0.000 0.221 58 P C 0.682 177.896 177.300 -0.142 0.000 1.150 58 P CA 1.169 64.222 63.100 -0.079 0.000 0.800 58 P CB 0.561 32.221 31.700 -0.066 0.000 0.787 59 K N -0.396 119.858 120.400 -0.244 0.000 2.116 59 K HA -0.007 4.314 4.320 0.001 0.000 0.203 59 K C 2.082 178.388 176.600 -0.490 0.000 1.052 59 K CA 0.638 56.606 56.287 -0.533 0.000 0.952 59 K CB -0.816 31.120 32.500 -0.940 0.000 0.729 59 K HN -0.117 nan 8.250 nan 0.000 0.446 60 V N 1.471 121.272 119.914 -0.187 0.000 2.343 60 V HA -0.282 3.839 4.120 0.001 0.000 0.247 60 V C 1.905 178.004 176.094 0.008 0.000 1.051 60 V CA 1.725 64.042 62.300 0.029 0.000 1.036 60 V CB -0.296 31.550 31.823 0.038 0.000 0.654 60 V HN 0.289 nan 8.190 nan 0.000 0.451 61 K N 0.203 120.584 120.400 -0.032 0.000 2.009 61 K HA -0.176 4.144 4.320 0.001 0.000 0.210 61 K C 2.311 178.902 176.600 -0.014 0.000 1.049 61 K CA 1.622 57.894 56.287 -0.024 0.000 0.929 61 K CB -0.493 31.987 32.500 -0.034 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.440 62 A N 0.866 123.665 122.820 -0.034 0.000 1.940 62 A HA -0.232 4.088 4.320 0.001 0.000 0.219 62 A C 1.967 179.592 177.584 0.069 0.000 1.176 62 A CA 1.910 53.943 52.037 -0.007 0.000 0.631 62 A CB -0.705 18.265 19.000 -0.050 0.000 0.814 62 A HN 0.376 nan 8.150 nan 0.000 0.446 63 H N -0.570 118.497 119.070 -0.004 0.000 2.436 63 H HA 0.083 4.639 4.556 0.001 0.000 0.294 63 H C 2.138 177.522 175.328 0.094 0.000 1.048 63 H CA 1.406 57.520 56.048 0.110 0.000 1.353 63 H CB -0.505 29.414 29.762 0.262 0.000 1.414 63 H HN 0.327 nan 8.280 nan 0.000 0.536 64 G N 0.543 109.343 108.800 -0.000 0.000 2.408 64 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 64 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 64 G C 1.692 176.562 174.900 -0.051 0.000 1.150 64 G CA 0.756 45.819 45.100 -0.061 0.000 0.776 64 G HN 0.479 nan 8.290 nan 0.000 0.542 65 K N 0.766 121.155 120.400 -0.019 0.000 2.097 65 K HA -0.076 4.245 4.320 0.001 0.000 0.206 65 K C 2.323 178.937 176.600 0.023 0.000 1.049 65 K CA 1.587 57.879 56.287 0.009 0.000 0.933 65 K CB -0.224 32.284 32.500 0.014 0.000 0.717 65 K HN 0.315 nan 8.250 nan 0.000 0.442 66 K N 0.464 120.864 120.400 0.000 0.000 2.062 66 K HA -0.060 4.261 4.320 0.001 0.000 0.205 66 K C 1.949 178.559 176.600 0.016 0.000 1.051 66 K CA 0.997 57.300 56.287 0.028 0.000 0.941 66 K CB 0.093 32.631 32.500 0.064 0.000 0.719 66 K HN 0.004 nan 8.250 nan 0.000 0.440 67 V N 1.671 121.525 119.914 -0.100 0.000 2.261 67 V HA -0.248 3.872 4.120 0.001 0.000 0.246 67 V C 2.318 178.464 176.094 0.087 0.000 1.047 67 V CA 1.462 63.736 62.300 -0.045 0.000 1.015 67 V CB -0.315 31.409 31.823 -0.166 0.000 0.642 67 V HN 0.428 nan 8.190 nan 0.000 0.446 68 L N 0.219 121.491 121.223 0.083 0.000 2.217 68 L HA -0.024 4.317 4.340 0.001 0.000 0.211 68 L C 2.430 179.485 176.870 0.308 0.000 1.107 68 L CA 1.804 56.760 54.840 0.194 0.000 0.783 68 L CB -1.253 40.883 42.059 0.129 0.000 0.919 68 L HN 0.481 nan 8.230 nan 0.000 0.442 69 G N -0.621 108.308 108.800 0.215 0.000 2.418 69 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 69 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 69 G C 1.689 176.721 174.900 0.220 0.000 1.158 69 G CA 0.760 45.989 45.100 0.214 0.000 0.771 69 G HN 0.490 nan 8.290 nan 0.000 0.545 70 A N 0.217 123.167 122.820 0.217 0.000 1.930 70 A HA 0.122 4.443 4.320 0.001 0.000 0.217 70 A C 2.134 179.917 177.584 0.332 0.000 1.175 70 A CA 1.379 53.560 52.037 0.240 0.000 0.627 70 A CB -0.494 18.670 19.000 0.272 0.000 0.815 70 A HN 0.387 nan 8.150 nan 0.000 0.443 71 F N 0.620 120.680 119.950 0.183 0.000 2.134 71 F HA -0.149 4.378 4.527 0.001 0.000 0.299 71 F C 2.719 178.537 175.800 0.029 0.000 1.097 71 F CA 1.832 59.911 58.000 0.132 0.000 1.264 71 F CB -0.294 38.740 39.000 0.056 0.000 1.001 71 F HN 0.240 nan 8.300 nan 0.000 0.479 72 S N 0.022 115.887 115.700 0.276 0.000 2.356 72 S HA -0.211 4.260 4.470 0.001 0.000 0.223 72 S C 1.779 176.367 174.600 -0.020 0.000 1.032 72 S CA 1.840 60.128 58.200 0.147 0.000 1.005 72 S CB -0.605 62.914 63.200 0.531 0.000 0.867 72 S HN 0.470 nan 8.310 nan 0.000 0.449 73 D N 0.668 121.097 120.400 0.050 0.000 2.218 73 D HA -0.018 4.623 4.640 0.001 0.000 0.204 73 D C 1.970 178.231 176.300 -0.064 0.000 0.976 73 D CA 1.142 55.143 54.000 0.000 0.000 0.853 73 D CB -0.926 39.898 40.800 0.039 0.000 0.939 73 D HN 0.549 nan 8.370 nan 0.000 0.481 74 G N 0.414 109.151 108.800 -0.105 0.000 2.471 74 G HA2 -0.138 3.822 3.960 0.001 0.000 0.219 74 G HA3 -0.138 3.822 3.960 0.001 0.000 0.219 74 G C 1.585 176.336 174.900 -0.247 0.000 1.125 74 G CA 0.022 45.027 45.100 -0.159 0.000 0.775 74 G HN 0.279 nan 8.290 nan 0.000 0.548 75 L N 0.408 121.400 121.223 -0.386 0.000 2.465 75 L HA 0.109 4.450 4.340 0.001 0.000 0.224 75 L C 2.999 179.673 176.870 -0.328 0.000 1.145 75 L CA 0.530 55.116 54.840 -0.423 0.000 0.834 75 L CB -0.127 41.604 42.059 -0.547 0.000 0.944 75 L HN 0.289 nan 8.230 nan 0.000 0.451 76 A N -1.103 121.502 122.820 -0.358 0.000 2.123 76 A HA -0.071 4.250 4.320 0.001 0.000 0.214 76 A C 0.831 178.041 177.584 -0.624 0.000 1.152 76 A CA 0.619 52.367 52.037 -0.483 0.000 0.728 76 A CB -0.496 18.146 19.000 -0.596 0.000 0.814 76 A HN 0.500 nan 8.150 nan 0.000 0.464 77 H N -1.106 117.861 119.070 -0.171 0.000 2.534 77 H HA 0.300 4.857 4.556 0.001 0.000 0.250 77 H C 0.675 175.913 175.328 -0.150 0.000 1.256 77 H CA -0.591 55.362 56.048 -0.157 0.000 1.000 77 H CB 0.551 30.199 29.762 -0.190 0.000 1.801 77 H HN 0.176 nan 8.280 nan 0.000 0.569 78 L N 0.666 121.835 121.223 -0.090 0.000 2.191 78 L HA -0.129 4.212 4.340 0.001 0.000 0.212 78 L C 1.335 178.168 176.870 -0.062 0.000 1.103 78 L CA 1.432 56.210 54.840 -0.102 0.000 0.769 78 L CB -0.295 41.676 42.059 -0.148 0.000 0.908 78 L HN 0.470 nan 8.230 nan 0.000 0.438 79 D N -0.611 119.763 120.400 -0.042 0.000 2.309 79 D HA -0.120 4.520 4.640 0.001 0.000 0.212 79 D C 0.656 176.941 176.300 -0.024 0.000 0.968 79 D CA 0.786 54.770 54.000 -0.026 0.000 0.882 79 D CB -0.037 40.753 40.800 -0.017 0.000 0.918 79 D HN 0.307 nan 8.370 nan 0.000 0.503 80 N N -0.416 118.270 118.700 -0.024 0.000 2.805 80 N HA 0.060 4.801 4.740 0.001 0.000 0.216 80 N C 0.248 175.723 175.510 -0.059 0.000 1.447 80 N CA -0.034 52.987 53.050 -0.047 0.000 0.785 80 N CB -0.148 38.304 38.487 -0.058 0.000 1.458 80 N HN -0.164 nan 8.380 nan 0.000 0.547 81 L N 0.493 121.701 121.223 -0.025 0.000 2.179 81 L HA 0.108 4.448 4.340 0.001 0.000 0.208 81 L C 2.050 178.963 176.870 0.071 0.000 1.096 81 L CA 0.813 55.684 54.840 0.051 0.000 0.779 81 L CB -0.046 42.077 42.059 0.107 0.000 0.922 81 L HN 0.354 nan 8.230 nan 0.000 0.443 82 K N 0.045 120.431 120.400 -0.025 0.000 2.057 82 K HA -0.095 4.226 4.320 0.001 0.000 0.206 82 K C 2.125 178.694 176.600 -0.051 0.000 1.050 82 K CA 1.260 57.505 56.287 -0.071 0.000 0.935 82 K CB -0.384 31.966 32.500 -0.250 0.000 0.715 82 K HN 0.363 nan 8.250 nan 0.000 0.439 83 G N 0.242 108.989 108.800 -0.089 0.000 2.408 83 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 83 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 83 G C 1.434 176.241 174.900 -0.155 0.000 1.150 83 G CA 1.127 46.165 45.100 -0.103 0.000 0.776 83 G HN 0.218 nan 8.290 nan 0.000 0.542 84 T N 0.302 114.708 114.554 -0.247 0.000 2.904 84 T HA 0.037 4.387 4.350 0.001 0.000 0.267 84 T C 1.490 175.895 174.700 -0.491 0.000 1.059 84 T CA 0.608 62.433 62.100 -0.459 0.000 1.137 84 T CB -0.205 68.274 68.868 -0.648 0.000 0.879 84 T HN 0.296 nan 8.240 nan 0.000 0.467 85 F N 0.277 120.176 119.950 -0.084 0.000 2.639 85 F HA 0.494 5.022 4.527 0.001 0.000 0.302 85 F C 2.033 177.817 175.800 -0.026 0.000 1.097 85 F CA -0.607 57.355 58.000 -0.063 0.000 1.294 85 F CB 0.012 38.955 39.000 -0.095 0.000 1.027 85 F HN 0.067 nan 8.300 nan 0.000 0.550 86 A N 0.178 123.063 122.820 0.107 0.000 1.883 86 A HA -0.186 4.134 4.320 0.001 0.000 0.217 86 A C 2.233 179.866 177.584 0.081 0.000 1.186 86 A CA 2.529 54.626 52.037 0.100 0.000 0.624 86 A CB -1.079 17.953 19.000 0.054 0.000 0.822 86 A HN 0.294 nan 8.150 nan 0.000 0.444 87 T N 0.204 114.789 114.554 0.052 0.000 2.867 87 T HA 0.010 4.360 4.350 0.001 0.000 0.268 87 T C 1.742 176.497 174.700 0.092 0.000 1.057 87 T CA 1.175 63.302 62.100 0.045 0.000 1.136 87 T CB -0.263 68.618 68.868 0.021 0.000 0.874 87 T HN 0.329 nan 8.240 nan 0.000 0.466 88 L N 0.777 122.093 121.223 0.154 0.000 2.217 88 L HA -0.028 4.312 4.340 0.001 0.000 0.211 88 L C 2.843 179.896 176.870 0.305 0.000 1.107 88 L CA 0.657 55.648 54.840 0.252 0.000 0.783 88 L CB -0.447 41.807 42.059 0.324 0.000 0.919 88 L HN 0.293 nan 8.230 nan 0.000 0.442 89 S N 0.043 115.863 115.700 0.199 0.000 2.348 89 S HA -0.218 4.252 4.470 0.001 0.000 0.221 89 S C 1.784 176.443 174.600 0.098 0.000 1.033 89 S CA 1.527 59.846 58.200 0.198 0.000 1.010 89 S CB -0.053 63.261 63.200 0.190 0.000 0.891 89 S HN 0.429 nan 8.310 nan 0.000 0.442 90 E N 0.312 120.526 120.200 0.022 0.000 2.049 90 E HA -0.202 4.148 4.350 0.001 0.000 0.198 90 E C 2.131 178.688 176.600 -0.073 0.000 1.007 90 E CA 1.525 57.878 56.400 -0.079 0.000 0.809 90 E CB -0.369 29.297 29.700 -0.057 0.000 0.749 90 E HN 0.420 nan 8.360 nan 0.000 0.450 91 L N 0.510 121.728 121.223 -0.010 0.000 2.046 91 L HA -0.189 4.152 4.340 0.001 0.000 0.208 91 L C 1.998 178.803 176.870 -0.109 0.000 1.077 91 L CA 1.959 56.764 54.840 -0.058 0.000 0.747 91 L CB -0.302 41.733 42.059 -0.039 0.000 0.896 91 L HN 0.105 nan 8.230 nan 0.000 0.432 92 H N -2.610 116.443 119.070 -0.027 0.000 2.462 92 H HA -0.115 4.442 4.556 0.001 0.000 0.292 92 H C 2.264 177.519 175.328 -0.121 0.000 1.049 92 H CA 1.475 57.544 56.048 0.035 0.000 1.334 92 H CB -0.219 29.743 29.762 0.333 0.000 1.404 92 H HN 0.527 nan 8.280 nan 0.000 0.544 93 C N 0.172 119.274 119.300 -0.330 0.000 2.587 93 C HA -0.078 4.383 4.460 0.001 0.000 0.282 93 C C 2.227 177.089 174.990 -0.212 0.000 1.277 93 C CA 1.000 59.669 59.018 -0.582 0.000 1.702 93 C CB -0.371 26.835 27.740 -0.890 0.000 2.113 93 C HN 0.535 nan 8.230 nan 0.000 0.490 94 D N 0.155 120.459 120.400 -0.160 0.000 2.162 94 D HA -0.022 4.619 4.640 0.001 0.000 0.203 94 D C 2.226 178.400 176.300 -0.210 0.000 0.967 94 D CA 1.075 55.042 54.000 -0.054 0.000 0.840 94 D CB -0.214 40.590 40.800 0.006 0.000 0.972 94 D HN 0.459 nan 8.370 nan 0.000 0.482 95 K N -0.293 119.910 120.400 -0.328 0.000 2.329 95 K HA 0.261 4.582 4.320 0.001 0.000 0.198 95 K C 1.978 178.187 176.600 -0.651 0.000 1.085 95 K CA 0.118 56.175 56.287 -0.384 0.000 0.961 95 K CB 0.433 32.821 32.500 -0.188 0.000 0.971 95 K HN 0.152 nan 8.250 nan 0.000 0.502 96 L N 0.427 121.341 121.223 -0.514 0.000 2.554 96 L HA 0.145 4.486 4.340 0.001 0.000 0.225 96 L C -0.380 176.377 176.870 -0.188 0.000 1.104 96 L CA 0.005 54.640 54.840 -0.342 0.000 0.866 96 L CB -0.280 41.608 42.059 -0.284 0.000 1.047 96 L HN 0.286 nan 8.230 nan 0.000 0.468 97 H N -0.810 118.306 119.070 0.077 0.000 2.756 97 H HA -0.104 4.453 4.556 0.001 0.000 0.315 97 H C -0.317 175.161 175.328 0.251 0.000 1.210 97 H CA 0.142 56.282 56.048 0.152 0.000 1.150 97 H CB -2.107 27.737 29.762 0.138 0.000 1.463 97 H HN 0.044 nan 8.280 nan 0.000 0.427 98 V N 1.648 121.705 119.914 0.239 0.000 2.348 98 V HA 0.030 4.150 4.120 0.001 0.000 0.270 98 V C 0.994 177.166 176.094 0.130 0.000 1.037 98 V CA -0.598 61.734 62.300 0.053 0.000 0.872 98 V CB 1.625 33.344 31.823 -0.172 0.000 1.002 98 V HN 0.308 nan 8.190 nan 0.000 0.464 99 D N 8.206 128.690 120.400 0.140 0.000 2.520 99 D HA 0.024 4.664 4.640 0.001 0.000 0.243 99 D C -1.466 174.630 176.300 -0.341 0.000 1.160 99 D CA -1.423 52.573 54.000 -0.006 0.000 0.877 99 D CB 1.699 42.536 40.800 0.062 0.000 1.150 99 D HN 0.248 nan 8.370 nan 0.000 0.494 100 P HA -0.111 nan 4.420 nan 0.000 0.228 100 P C 0.923 177.949 177.300 -0.456 0.000 1.151 100 P CA 0.628 63.287 63.100 -0.735 0.000 0.770 100 P CB 0.303 31.682 31.700 -0.536 0.000 0.786 101 E N 0.358 120.397 120.200 -0.269 0.000 2.153 101 E HA -0.172 4.179 4.350 0.001 0.000 0.194 101 E C 1.752 178.260 176.600 -0.154 0.000 0.988 101 E CA 1.118 57.432 56.400 -0.142 0.000 0.811 101 E CB -0.951 28.713 29.700 -0.059 0.000 0.746 101 E HN 0.117 nan 8.360 nan 0.000 0.466 102 N N -0.288 118.271 118.700 -0.233 0.000 2.272 102 N HA -0.157 4.584 4.740 0.001 0.000 0.185 102 N C 1.168 176.593 175.510 -0.140 0.000 1.014 102 N CA 1.029 53.971 53.050 -0.180 0.000 0.870 102 N CB -0.239 38.130 38.487 -0.198 0.000 0.975 102 N HN 0.260 nan 8.380 nan 0.000 0.433 103 F N 1.132 121.044 119.950 -0.062 0.000 2.367 103 F HA 0.101 4.629 4.527 0.001 0.000 0.298 103 F C 2.334 178.097 175.800 -0.063 0.000 1.094 103 F CA 0.343 58.293 58.000 -0.084 0.000 1.409 103 F CB -0.430 38.490 39.000 -0.134 0.000 1.064 103 F HN -0.081 nan 8.300 nan 0.000 0.528 104 R N 0.060 120.611 120.500 0.085 0.000 2.093 104 R HA 0.019 4.359 4.340 0.001 0.000 0.224 104 R C 2.171 178.469 176.300 -0.003 0.000 1.101 104 R CA 0.794 56.919 56.100 0.040 0.000 0.979 104 R CB -0.511 29.795 30.300 0.010 0.000 0.877 104 R HN 0.263 nan 8.270 nan 0.000 0.441 105 L N 0.388 121.568 121.223 -0.071 0.000 2.046 105 L HA -0.181 4.160 4.340 0.001 0.000 0.208 105 L C 2.297 179.149 176.870 -0.031 0.000 1.077 105 L CA 0.796 55.534 54.840 -0.169 0.000 0.747 105 L CB -0.420 41.415 42.059 -0.374 0.000 0.896 105 L HN 0.190 nan 8.230 nan 0.000 0.432 106 L N 0.263 121.498 121.223 0.019 0.000 2.093 106 L HA -0.048 4.293 4.340 0.001 0.000 0.208 106 L C 2.350 179.234 176.870 0.023 0.000 1.085 106 L CA 1.991 56.857 54.840 0.043 0.000 0.755 106 L CB -1.003 41.098 42.059 0.071 0.000 0.904 106 L HN 0.124 nan 8.230 nan 0.000 0.435 107 G N -0.864 107.960 108.800 0.040 0.000 2.422 107 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 107 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 107 G C 1.433 176.372 174.900 0.065 0.000 1.146 107 G CA 0.803 45.932 45.100 0.049 0.000 0.769 107 G HN 0.430 nan 8.290 nan 0.000 0.547 108 N N 0.025 118.767 118.700 0.069 0.000 2.250 108 N HA -0.034 4.707 4.740 0.001 0.000 0.181 108 N C 2.294 177.858 175.510 0.090 0.000 1.017 108 N CA 0.575 53.679 53.050 0.091 0.000 0.866 108 N CB -0.214 38.330 38.487 0.094 0.000 0.985 108 N HN 0.164 nan 8.380 nan 0.000 0.429 109 V N 1.206 121.174 119.914 0.091 0.000 2.427 109 V HA -0.138 3.983 4.120 0.001 0.000 0.248 109 V C 2.269 178.364 176.094 0.001 0.000 1.051 109 V CA 0.859 63.196 62.300 0.062 0.000 1.048 109 V CB -0.402 31.471 31.823 0.083 0.000 0.666 109 V HN 0.195 nan 8.190 nan 0.000 0.456 110 L N -0.083 121.129 121.223 -0.019 0.000 2.046 110 L HA -0.101 4.240 4.340 0.001 0.000 0.208 110 L C 2.336 179.169 176.870 -0.061 0.000 1.077 110 L CA 1.877 56.675 54.840 -0.070 0.000 0.747 110 L CB -0.488 41.492 42.059 -0.131 0.000 0.896 110 L HN 0.123 nan 8.230 nan 0.000 0.432 111 V N -1.287 118.632 119.914 0.009 0.000 2.427 111 V HA -0.320 3.801 4.120 0.001 0.000 0.248 111 V C 2.588 178.642 176.094 -0.066 0.000 1.051 111 V CA 1.770 64.086 62.300 0.028 0.000 1.048 111 V CB -0.657 31.278 31.823 0.188 0.000 0.666 111 V HN 0.636 nan 8.190 nan 0.000 0.456 112 C N -0.900 118.389 119.300 -0.018 0.000 2.435 112 C HA -0.073 4.388 4.460 0.001 0.000 0.279 112 C C 2.724 177.670 174.990 -0.073 0.000 1.321 112 C CA 0.594 59.593 59.018 -0.031 0.000 1.752 112 C CB -0.733 27.001 27.740 -0.010 0.000 1.959 112 C HN 0.437 nan 8.230 nan 0.000 0.500 113 V N 0.992 120.854 119.914 -0.087 0.000 2.358 113 V HA -0.199 3.921 4.120 0.001 0.000 0.246 113 V C 2.321 178.329 176.094 -0.142 0.000 1.047 113 V CA 1.787 64.046 62.300 -0.067 0.000 1.035 113 V CB -0.540 31.215 31.823 -0.115 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N -0.020 121.025 121.223 -0.298 0.000 2.141 114 L HA -0.127 4.214 4.340 0.001 0.000 0.209 114 L C 2.667 179.206 176.870 -0.552 0.000 1.094 114 L CA 1.386 55.992 54.840 -0.391 0.000 0.763 114 L CB -0.740 40.943 42.059 -0.628 0.000 0.908 114 L HN 0.363 nan 8.230 nan 0.000 0.437 115 A N -1.083 121.311 122.820 -0.710 0.000 1.930 115 A HA -0.252 4.069 4.320 0.001 0.000 0.217 115 A C 2.264 179.829 177.584 -0.032 0.000 1.175 115 A CA 1.425 53.237 52.037 -0.375 0.000 0.627 115 A CB -0.833 18.101 19.000 -0.111 0.000 0.815 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 H N -1.966 117.034 119.070 -0.116 0.000 2.389 116 H HA -0.151 4.405 4.556 0.001 0.000 0.299 116 H C 2.038 177.299 175.328 -0.112 0.000 1.081 116 H CA 1.842 57.846 56.048 -0.073 0.000 1.345 116 H CB 0.042 29.775 29.762 -0.048 0.000 1.393 116 H HN 0.625 nan 8.280 nan 0.000 0.520 117 H N -1.047 117.809 119.070 -0.356 0.000 2.395 117 H HA -0.016 4.541 4.556 0.001 0.000 0.299 117 H C 1.301 176.213 175.328 -0.693 0.000 1.070 117 H CA 1.687 57.354 56.048 -0.636 0.000 1.356 117 H CB 0.047 29.305 29.762 -0.841 0.000 1.401 117 H HN 0.293 nan 8.280 nan 0.000 0.524 118 F N -1.106 118.821 119.950 -0.040 0.000 2.704 118 F HA 0.221 4.748 4.527 0.001 0.000 0.304 118 F C 1.848 177.658 175.800 0.017 0.000 1.094 118 F CA 0.218 58.215 58.000 -0.006 0.000 1.275 118 F CB 0.609 39.632 39.000 0.038 0.000 1.073 118 F HN 0.328 nan 8.300 nan 0.000 0.586 119 G N 2.103 110.979 108.800 0.127 0.000 2.583 119 G HA2 -0.458 3.503 3.960 0.001 0.000 0.292 119 G HA3 -0.458 3.503 3.960 0.001 0.000 0.292 119 G C 1.104 176.108 174.900 0.174 0.000 1.203 119 G CA 0.646 45.808 45.100 0.103 0.000 0.987 119 G HN 0.457 nan 8.290 nan 0.000 0.554 120 K N 0.996 121.473 120.400 0.128 0.000 2.504 120 K HA 0.207 4.528 4.320 0.001 0.000 0.195 120 K C 1.885 178.565 176.600 0.134 0.000 1.036 120 K CA 1.732 58.091 56.287 0.119 0.000 0.984 120 K CB 0.141 32.686 32.500 0.076 0.000 0.788 120 K HN 0.566 nan 8.250 nan 0.000 0.488 121 E N 0.265 120.570 120.200 0.174 0.000 2.285 121 E HA -0.056 4.294 4.350 0.001 0.000 0.194 121 E C -0.512 176.201 176.600 0.188 0.000 0.997 121 E CA 0.016 56.508 56.400 0.153 0.000 0.845 121 E CB 0.139 29.937 29.700 0.165 0.000 0.782 121 E HN 0.308 nan 8.360 nan 0.000 0.491 122 F N 2.700 122.699 119.950 0.083 0.000 2.652 122 F HA 0.061 4.589 4.527 0.001 0.000 0.352 122 F C 0.300 176.137 175.800 0.061 0.000 1.259 122 F CA -0.284 57.755 58.000 0.066 0.000 1.249 122 F CB -0.431 38.631 39.000 0.103 0.000 1.628 122 F HN -0.207 nan 8.300 nan 0.000 0.654 123 T N 2.101 116.605 114.554 -0.084 0.000 2.828 123 T HA 0.225 4.575 4.350 0.001 0.000 0.290 123 T C -1.577 173.015 174.700 -0.180 0.000 1.019 123 T CA -1.527 60.527 62.100 -0.076 0.000 1.031 123 T CB 1.115 69.956 68.868 -0.045 0.000 1.001 123 T HN 0.162 nan 8.240 nan 0.000 0.531 124 P HA -0.036 nan 4.420 nan 0.000 0.216 124 P C -1.444 175.795 177.300 -0.101 0.000 1.153 124 P CA 1.292 64.340 63.100 -0.085 0.000 0.858 124 P CB -1.260 30.422 31.700 -0.029 0.000 0.789 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.590 178.828 177.300 -0.103 0.000 1.150 125 P CA 0.990 64.046 63.100 -0.073 0.000 0.832 125 P CB -0.409 31.260 31.700 -0.052 0.000 0.787 126 V N -0.183 119.633 119.914 -0.163 0.000 2.379 126 V HA -0.245 3.875 4.120 0.001 0.000 0.245 126 V C 2.712 178.653 176.094 -0.255 0.000 1.044 126 V CA 1.754 63.953 62.300 -0.167 0.000 1.036 126 V CB -1.200 30.496 31.823 -0.211 0.000 0.664 126 V HN 0.171 nan 8.190 nan 0.000 0.453 127 Q N 0.293 119.752 119.800 -0.568 0.000 2.030 127 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 127 Q C 2.279 178.256 176.000 -0.039 0.000 0.986 127 Q CA 2.358 57.903 55.803 -0.431 0.000 0.843 127 Q CB -0.346 28.214 28.738 -0.297 0.000 0.904 127 Q HN 0.606 nan 8.270 nan 0.000 0.420 128 A N 0.723 123.514 122.820 -0.048 0.000 1.940 128 A HA -0.186 4.135 4.320 0.001 0.000 0.219 128 A C 2.278 179.869 177.584 0.011 0.000 1.176 128 A CA 1.934 53.971 52.037 0.001 0.000 0.631 128 A CB -1.033 17.956 19.000 -0.017 0.000 0.814 128 A HN 0.603 nan 8.150 nan 0.000 0.446 129 A N -1.854 120.959 122.820 -0.011 0.000 1.902 129 A HA -0.077 4.243 4.320 0.001 0.000 0.217 129 A C 2.081 179.636 177.584 -0.048 0.000 1.181 129 A CA 1.526 53.531 52.037 -0.054 0.000 0.623 129 A CB -0.722 18.223 19.000 -0.092 0.000 0.818 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N 0.078 120.398 120.300 0.034 0.000 2.439 130 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 130 Y C 2.725 178.700 175.900 0.125 0.000 1.130 130 Y CA 1.409 59.584 58.100 0.127 0.000 1.254 130 Y CB 0.124 38.745 38.460 0.268 0.000 1.000 130 Y HN 0.332 nan 8.280 nan 0.000 0.554 131 Q N 0.288 120.221 119.800 0.221 0.000 2.123 131 Q HA -0.156 4.185 4.340 0.001 0.000 0.199 131 Q C 1.910 177.969 176.000 0.098 0.000 0.966 131 Q CA 1.159 57.057 55.803 0.158 0.000 0.845 131 Q CB -0.148 28.660 28.738 0.117 0.000 0.907 131 Q HN 0.502 nan 8.270 nan 0.000 0.439 132 K N 0.064 120.496 120.400 0.054 0.000 2.057 132 K HA -0.065 4.255 4.320 0.001 0.000 0.206 132 K C 2.185 178.788 176.600 0.004 0.000 1.050 132 K CA 1.035 57.334 56.287 0.020 0.000 0.935 132 K CB 0.007 32.499 32.500 -0.013 0.000 0.715 132 K HN -0.026 nan 8.250 nan 0.000 0.439 133 V N 1.415 121.319 119.914 -0.017 0.000 2.358 133 V HA -0.196 3.924 4.120 0.001 0.000 0.246 133 V C 2.297 178.418 176.094 0.045 0.000 1.047 133 V CA 1.817 64.085 62.300 -0.053 0.000 1.035 133 V CB -0.308 31.425 31.823 -0.150 0.000 0.658 133 V HN 0.236 nan 8.190 nan 0.000 0.452 134 V N -1.571 118.438 119.914 0.158 0.000 2.871 134 V HA 0.104 4.225 4.120 0.001 0.000 0.256 134 V C 2.330 178.486 176.094 0.102 0.000 1.082 134 V CA 1.436 63.858 62.300 0.205 0.000 1.105 134 V CB -0.851 31.110 31.823 0.229 0.000 0.713 134 V HN 0.345 nan 8.190 nan 0.000 0.473 135 A N 1.524 124.387 122.820 0.072 0.000 1.929 135 A HA 0.176 4.497 4.320 0.001 0.000 0.216 135 A C 2.337 179.930 177.584 0.015 0.000 1.176 135 A CA 1.525 53.589 52.037 0.045 0.000 0.628 135 A CB -1.298 17.728 19.000 0.043 0.000 0.816 135 A HN 0.632 nan 8.150 nan 0.000 0.444 136 G N -0.389 108.411 108.800 -0.001 0.000 2.418 136 G HA2 -0.126 3.834 3.960 0.001 0.000 0.217 136 G HA3 -0.126 3.834 3.960 0.001 0.000 0.217 136 G C 1.493 176.355 174.900 -0.063 0.000 1.158 136 G CA 1.283 46.367 45.100 -0.026 0.000 0.771 136 G HN 0.296 nan 8.290 nan 0.000 0.545 137 V N 1.413 121.269 119.914 -0.096 0.000 2.358 137 V HA -0.093 4.028 4.120 0.001 0.000 0.246 137 V C 3.302 179.219 176.094 -0.294 0.000 1.047 137 V CA 1.953 64.104 62.300 -0.249 0.000 1.035 137 V CB -0.707 30.988 31.823 -0.213 0.000 0.658 137 V HN 0.475 nan 8.190 nan 0.000 0.452 138 A N 0.288 123.030 122.820 -0.130 0.000 1.902 138 A HA -0.213 4.108 4.320 0.001 0.000 0.217 138 A C 2.073 179.634 177.584 -0.037 0.000 1.181 138 A CA 1.920 53.917 52.037 -0.066 0.000 0.623 138 A CB -0.642 18.392 19.000 0.056 0.000 0.818 138 A HN 0.577 nan 8.150 nan 0.000 0.443 139 N N 0.605 119.291 118.700 -0.023 0.000 2.069 139 N HA -0.131 4.609 4.740 0.001 0.000 0.191 139 N C 1.889 177.411 175.510 0.020 0.000 1.031 139 N CA 1.712 54.769 53.050 0.012 0.000 0.852 139 N CB -0.623 37.870 38.487 0.010 0.000 1.018 139 N HN 0.464 nan 8.380 nan 0.000 0.423 140 A N 0.816 123.610 122.820 -0.043 0.000 1.933 140 A HA -0.016 4.305 4.320 0.001 0.000 0.218 140 A C 2.298 179.876 177.584 -0.010 0.000 1.175 140 A CA 0.874 52.904 52.037 -0.012 0.000 0.628 140 A CB -0.607 18.404 19.000 0.019 0.000 0.814 140 A HN 0.239 nan 8.150 nan 0.000 0.444 141 L N -1.232 119.861 121.223 -0.217 0.000 2.395 141 L HA -0.003 4.338 4.340 0.001 0.000 0.218 141 L C 2.538 179.451 176.870 0.072 0.000 1.130 141 L CA 0.632 55.294 54.840 -0.297 0.000 0.826 141 L CB -0.121 41.310 42.059 -1.047 0.000 0.941 141 L HN 0.432 nan 8.230 nan 0.000 0.451 142 A N -2.013 120.876 122.820 0.115 0.000 2.275 142 A HA -0.101 4.219 4.320 0.001 0.000 0.212 142 A C 2.023 179.765 177.584 0.263 0.000 1.201 142 A CA 0.083 52.199 52.037 0.131 0.000 0.843 142 A CB -0.613 18.386 19.000 -0.002 0.000 0.873 142 A HN 0.413 nan 8.150 nan 0.000 0.492 143 H N 0.174 119.334 119.070 0.149 0.000 2.428 143 H HA 0.084 4.640 4.556 0.001 0.000 0.296 143 H C 0.600 176.004 175.328 0.127 0.000 1.062 143 H CA 1.102 57.216 56.048 0.110 0.000 1.350 143 H CB 0.223 30.026 29.762 0.067 0.000 1.403 143 H HN 0.199 nan 8.280 nan 0.000 0.533 144 K N 0.658 121.117 120.400 0.098 0.000 2.493 144 K HA 0.040 4.361 4.320 0.001 0.000 0.207 144 K C -0.770 175.785 176.600 -0.075 0.000 1.033 144 K CA -0.272 55.965 56.287 -0.084 0.000 1.161 144 K CB -0.010 32.465 32.500 -0.041 0.000 0.873 144 K HN 0.252 nan 8.250 nan 0.000 0.491 145 Y N 1.513 121.790 120.300 -0.038 0.000 2.411 145 Y HA -0.025 4.526 4.550 0.001 0.000 0.333 145 Y C 1.199 177.164 175.900 0.110 0.000 1.186 145 Y CA 0.376 58.514 58.100 0.063 0.000 1.381 145 Y CB 0.569 39.091 38.460 0.104 0.000 1.273 145 Y HN 0.278 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496