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 2wmy_1_G DATA FIRST_RESID 5 DATA SEQUENCE MFDSILVICT GNICRSPIGE RLLRRLLPSK KINSAGVGAL VDHTADESAI DATA SEQUENCE RVAEKNGLCL KGHRGTKFTS ALARQYDLLL VMEYSHLEQI SRIAPEARGK DATA SEQUENCE TMLFGHWLDS KEIPDPYRMS DEAFDSVYQL LEQASKRWAE KLG 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.114 176.300 -0.310 0.000 1.140 5 M CA 0.000 55.094 55.300 -0.343 0.000 0.988 5 M CB 0.000 32.184 32.600 -0.693 0.000 1.302 6 F N 2.886 122.851 119.950 0.024 0.000 2.490 6 F HA 0.184 4.711 4.527 0.001 0.000 0.357 6 F C 1.245 177.053 175.800 0.014 0.000 1.166 6 F CA 0.186 58.196 58.000 0.016 0.000 1.116 6 F CB -0.263 38.743 39.000 0.010 0.000 1.171 6 F HN 0.312 nan 8.300 nan 0.000 0.576 7 D N 0.784 121.261 120.400 0.128 0.000 2.324 7 D HA 0.014 4.655 4.640 0.001 0.000 0.212 7 D C 0.214 176.571 176.300 0.095 0.000 0.984 7 D CA 0.738 54.787 54.000 0.081 0.000 0.885 7 D CB 0.604 41.419 40.800 0.026 0.000 0.996 7 D HN 0.356 nan 8.370 nan 0.000 0.505 8 S N 0.412 116.183 115.700 0.119 0.000 2.475 8 S HA 0.567 5.038 4.470 0.001 0.000 0.298 8 S C 0.108 174.878 174.600 0.283 0.000 1.119 8 S CA -0.559 57.753 58.200 0.187 0.000 1.085 8 S CB 2.229 65.454 63.200 0.042 0.000 1.028 8 S HN 0.041 nan 8.310 nan 0.000 0.489 9 I N 2.822 123.568 120.570 0.294 0.000 2.499 9 I HA 0.345 4.515 4.170 0.001 0.000 0.288 9 I C -1.384 174.672 176.117 -0.102 0.000 1.048 9 I CA -0.822 60.524 61.300 0.078 0.000 1.062 9 I CB 1.862 39.831 38.000 -0.052 0.000 1.238 9 I HN 0.366 nan 8.210 nan 0.000 0.426 10 L N 8.352 129.409 121.223 -0.276 0.000 2.294 10 L HA 0.497 4.838 4.340 0.001 0.000 0.283 10 L C -0.607 176.113 176.870 -0.249 0.000 1.015 10 L CA -0.386 54.157 54.840 -0.495 0.000 0.831 10 L CB 1.412 43.083 42.059 -0.647 0.000 1.217 10 L HN 0.285 nan 8.230 nan 0.000 0.420 11 V N 6.837 126.642 119.914 -0.181 0.000 2.498 11 V HA 0.433 4.553 4.120 0.001 0.000 0.279 11 V C 0.235 176.235 176.094 -0.158 0.000 1.048 11 V CA -0.201 62.039 62.300 -0.100 0.000 0.967 11 V CB 1.229 33.041 31.823 -0.019 0.000 0.988 11 V HN 0.595 nan 8.190 nan 0.000 0.473 12 I N 5.157 125.605 120.570 -0.204 0.000 2.499 12 I HA 0.556 4.726 4.170 0.001 0.000 0.288 12 I C 0.244 176.122 176.117 -0.398 0.000 1.048 12 I CA -0.301 60.815 61.300 -0.307 0.000 1.062 12 I CB 1.756 39.491 38.000 -0.442 0.000 1.238 12 I HN 0.907 nan 8.210 nan 0.000 0.426 13 C N 1.867 120.928 119.300 -0.397 0.000 3.959 13 C HA 0.616 5.077 4.460 0.001 0.000 0.311 13 C C 1.388 176.100 174.990 -0.463 0.000 3.901 13 C CA 0.073 58.821 59.018 -0.449 0.000 1.701 13 C CB 1.279 28.894 27.740 -0.209 0.000 4.451 13 C HN 0.733 nan 8.230 nan 0.000 0.532 14 T N 0.546 114.999 114.554 -0.168 0.000 3.146 14 T HA 0.243 4.594 4.350 0.001 0.000 0.235 14 T C 1.824 176.464 174.700 -0.099 0.000 0.985 14 T CA 1.168 63.233 62.100 -0.057 0.000 1.265 14 T CB -1.063 67.853 68.868 0.080 0.000 0.946 14 T HN 0.967 nan 8.240 nan 0.000 0.418 15 G N 0.962 109.679 108.800 -0.140 0.000 2.572 15 G HA2 -0.094 3.866 3.960 0.001 0.000 0.216 15 G HA3 -0.094 3.866 3.960 0.001 0.000 0.216 15 G C 0.619 175.453 174.900 -0.111 0.000 1.133 15 G CA 0.487 45.477 45.100 -0.182 0.000 0.791 15 G HN 0.705 nan 8.290 nan 0.000 0.538 16 N N -0.409 118.239 118.700 -0.086 0.000 2.708 16 N HA -0.211 4.530 4.740 0.001 0.000 0.249 16 N C 1.107 176.654 175.510 0.061 0.000 1.097 16 N CA 0.861 53.908 53.050 -0.005 0.000 0.710 16 N CB -0.749 37.770 38.487 0.052 0.000 1.032 16 N HN 0.643 nan 8.380 nan 0.000 0.551 17 I N -5.568 114.974 120.570 -0.048 0.000 4.592 17 I HA 0.250 4.421 4.170 0.001 0.000 0.329 17 I C 1.371 177.461 176.117 -0.044 0.000 1.309 17 I CA -0.419 60.861 61.300 -0.033 0.000 1.243 17 I CB 0.248 38.242 38.000 -0.010 0.000 1.241 17 I HN 0.083 nan 8.210 nan 0.000 0.434 18 C N 1.013 120.291 119.300 -0.035 0.000 3.043 18 C HA 0.319 4.779 4.460 0.001 0.000 0.242 18 C C 2.675 177.652 174.990 -0.021 0.000 2.098 18 C CA 0.184 59.243 59.018 0.068 0.000 1.560 18 C CB -0.366 27.473 27.740 0.166 0.000 1.342 18 C HN 0.326 nan 8.230 nan 0.000 0.781 19 R N 2.293 122.741 120.500 -0.086 0.000 2.062 19 R HA -0.109 4.232 4.340 0.001 0.000 0.231 19 R C 2.378 178.533 176.300 -0.242 0.000 1.136 19 R CA 2.055 58.055 56.100 -0.166 0.000 0.948 19 R CB -0.502 29.685 30.300 -0.188 0.000 0.845 19 R HN 0.702 nan 8.270 nan 0.000 0.430 20 S N 0.387 115.951 115.700 -0.226 0.000 2.402 20 S HA 0.012 4.483 4.470 0.001 0.000 0.229 20 S C -1.097 173.395 174.600 -0.180 0.000 1.021 20 S CA 0.529 58.593 58.200 -0.227 0.000 0.974 20 S CB -0.960 62.134 63.200 -0.178 0.000 0.800 20 S HN 0.100 nan 8.310 nan 0.000 0.484 21 P HA 0.012 nan 4.420 nan 0.000 0.215 21 P C 1.493 178.706 177.300 -0.144 0.000 1.157 21 P CA 0.925 63.850 63.100 -0.291 0.000 0.863 21 P CB -0.151 31.182 31.700 -0.610 0.000 0.787 22 I N -0.610 119.886 120.570 -0.124 0.000 2.179 22 I HA -0.187 3.984 4.170 0.001 0.000 0.242 22 I C 2.571 178.631 176.117 -0.096 0.000 1.088 22 I CA 1.914 63.177 61.300 -0.061 0.000 1.357 22 I CB -1.357 36.631 38.000 -0.021 0.000 1.051 22 I HN 0.010 nan 8.210 nan 0.000 0.409 23 G N 0.285 108.962 108.800 -0.206 0.000 2.446 23 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 23 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 23 G C 1.516 176.450 174.900 0.058 0.000 1.168 23 G CA 1.021 45.998 45.100 -0.204 0.000 0.771 23 G HN 0.495 nan 8.290 nan 0.000 0.551 24 E N 0.085 120.287 120.200 0.002 0.000 2.049 24 E HA -0.231 4.120 4.350 0.001 0.000 0.198 24 E C 2.625 179.260 176.600 0.059 0.000 1.007 24 E CA 1.048 57.474 56.400 0.045 0.000 0.809 24 E CB -0.042 29.674 29.700 0.026 0.000 0.749 24 E HN 0.191 nan 8.360 nan 0.000 0.450 25 R N 0.160 120.686 120.500 0.043 0.000 2.115 25 R HA -0.010 4.330 4.340 0.001 0.000 0.226 25 R C 2.570 178.909 176.300 0.065 0.000 1.100 25 R CA 0.544 56.678 56.100 0.056 0.000 0.980 25 R CB -0.745 29.588 30.300 0.055 0.000 0.875 25 R HN 0.341 nan 8.270 nan 0.000 0.445 26 L N 0.457 121.717 121.223 0.062 0.000 2.017 26 L HA -0.158 4.183 4.340 0.001 0.000 0.208 26 L C 2.450 179.372 176.870 0.087 0.000 1.073 26 L CA 1.235 56.115 54.840 0.066 0.000 0.745 26 L CB -0.453 41.629 42.059 0.038 0.000 0.894 26 L HN 0.098 nan 8.230 nan 0.000 0.432 27 L N -0.988 120.302 121.223 0.113 0.000 2.027 27 L HA -0.197 4.144 4.340 0.001 0.000 0.206 27 L C 2.829 179.739 176.870 0.068 0.000 1.074 27 L CA 1.108 56.002 54.840 0.090 0.000 0.745 27 L CB -0.454 41.654 42.059 0.082 0.000 0.898 27 L HN 0.185 nan 8.230 nan 0.000 0.433 28 R N 0.283 120.823 120.500 0.067 0.000 2.113 28 R HA -0.241 4.100 4.340 0.001 0.000 0.244 28 R C 2.354 178.687 176.300 0.055 0.000 1.142 28 R CA 2.231 58.367 56.100 0.059 0.000 0.953 28 R CB -0.371 29.965 30.300 0.060 0.000 0.860 28 R HN 0.477 nan 8.270 nan 0.000 0.438 29 R N 0.296 120.830 120.500 0.057 0.000 2.236 29 R HA -0.012 4.329 4.340 0.001 0.000 0.208 29 R C 1.813 178.142 176.300 0.048 0.000 1.036 29 R CA 0.912 57.043 56.100 0.052 0.000 1.001 29 R CB -0.171 30.162 30.300 0.055 0.000 0.896 29 R HN 0.226 nan 8.270 nan 0.000 0.464 30 L N 0.440 121.694 121.223 0.051 0.000 2.202 30 L HA 0.171 4.511 4.340 0.001 0.000 0.205 30 L C 0.832 177.728 176.870 0.044 0.000 1.083 30 L CA 0.522 55.390 54.840 0.047 0.000 0.790 30 L CB 0.193 42.283 42.059 0.052 0.000 0.942 30 L HN 0.124 nan 8.230 nan 0.000 0.452 31 L N 1.033 122.284 121.223 0.047 0.000 2.556 31 L HA 0.242 4.583 4.340 0.001 0.000 0.243 31 L C -1.555 175.342 176.870 0.044 0.000 1.331 31 L CA -1.030 53.838 54.840 0.045 0.000 0.927 31 L CB 0.940 43.028 42.059 0.049 0.000 1.219 31 L HN -0.149 nan 8.230 nan 0.000 0.490 32 P HA -0.170 nan 4.420 nan 0.000 0.219 32 P C 1.323 178.645 177.300 0.037 0.000 1.146 32 P CA 1.182 64.305 63.100 0.038 0.000 0.808 32 P CB 0.334 32.054 31.700 0.033 0.000 0.779 33 S N -1.984 113.738 115.700 0.036 0.000 2.528 33 S HA 0.063 4.534 4.470 0.001 0.000 0.219 33 S C 0.952 175.574 174.600 0.037 0.000 0.985 33 S CA -0.122 58.097 58.200 0.032 0.000 0.914 33 S CB -0.476 62.741 63.200 0.028 0.000 0.776 33 S HN 0.088 nan 8.310 nan 0.000 0.526 34 K N 1.631 122.059 120.400 0.046 0.000 2.118 34 K HA 0.276 4.596 4.320 0.001 0.000 0.264 34 K C -0.303 176.337 176.600 0.065 0.000 1.000 34 K CA -0.547 55.774 56.287 0.056 0.000 0.929 34 K CB 0.745 33.283 32.500 0.064 0.000 1.021 34 K HN 0.051 nan 8.250 nan 0.000 0.463 35 K N 3.903 124.349 120.400 0.076 0.000 2.310 35 K HA 0.208 4.529 4.320 0.001 0.000 0.290 35 K C -0.853 175.855 176.600 0.182 0.000 1.077 35 K CA -0.046 56.304 56.287 0.105 0.000 0.922 35 K CB 0.103 32.644 32.500 0.068 0.000 1.057 35 K HN 0.512 nan 8.250 nan 0.000 0.479 36 I N 4.354 125.015 120.570 0.152 0.000 2.447 36 I HA 0.282 4.453 4.170 0.001 0.000 0.287 36 I C -0.317 175.858 176.117 0.097 0.000 1.023 36 I CA -0.821 60.552 61.300 0.122 0.000 1.083 36 I CB 1.778 39.820 38.000 0.069 0.000 1.245 36 I HN 0.561 nan 8.210 nan 0.000 0.434 37 N N 3.044 121.758 118.700 0.024 0.000 3.102 37 N HA 0.628 5.369 4.740 0.001 0.000 0.299 37 N C -1.109 174.336 175.510 -0.108 0.000 1.482 37 N CA -0.522 52.520 53.050 -0.013 0.000 0.785 37 N CB 2.323 40.839 38.487 0.047 0.000 1.680 37 N HN 0.655 nan 8.380 nan 0.000 0.594 38 S N -1.242 114.423 115.700 -0.058 0.000 2.607 38 S HA 0.948 5.419 4.470 0.001 0.000 0.273 38 S C -1.237 173.350 174.600 -0.022 0.000 1.148 38 S CA -0.656 57.512 58.200 -0.053 0.000 0.833 38 S CB 2.219 65.426 63.200 0.011 0.000 1.130 38 S HN 0.843 nan 8.310 nan 0.000 0.470 39 A N -0.055 122.749 122.820 -0.027 0.000 2.564 39 A HA 0.958 5.278 4.320 0.001 0.000 0.291 39 A C -0.329 177.238 177.584 -0.029 0.000 1.102 39 A CA -0.464 51.584 52.037 0.017 0.000 0.660 39 A CB 0.832 19.893 19.000 0.103 0.000 1.283 39 A HN 1.924 nan 8.150 nan 0.000 0.430 40 G N -1.147 107.652 108.800 -0.001 0.000 2.571 40 G HA2 0.629 4.589 3.960 0.001 0.000 0.304 40 G HA3 0.629 4.589 3.960 0.001 0.000 0.304 40 G C 0.518 175.411 174.900 -0.012 0.000 1.314 40 G CA 0.170 45.228 45.100 -0.071 0.000 0.975 40 G HN 1.826 nan 8.290 nan 0.000 0.485 41 V N -0.471 119.393 119.914 -0.083 0.000 2.951 41 V HA 0.342 4.463 4.120 0.001 0.000 0.255 41 V C 1.311 177.422 176.094 0.029 0.000 1.088 41 V CA 1.382 63.687 62.300 0.009 0.000 1.109 41 V CB 0.037 31.840 31.823 -0.034 0.000 0.724 41 V HN 0.898 nan 8.190 nan 0.000 0.471 42 G N 0.287 109.083 108.800 -0.005 0.000 4.912 42 G HA2 0.642 4.603 3.960 0.001 0.000 0.307 42 G HA3 0.642 4.603 3.960 0.001 0.000 0.307 42 G C 0.227 175.096 174.900 -0.052 0.000 1.381 42 G CA 0.273 45.365 45.100 -0.013 0.000 1.057 42 G HN 0.765 nan 8.290 nan 0.000 0.593 43 A N 0.465 123.258 122.820 -0.046 0.000 2.462 43 A HA 0.543 4.863 4.320 0.001 0.000 0.243 43 A C 0.429 177.941 177.584 -0.121 0.000 1.076 43 A CA -0.124 51.870 52.037 -0.071 0.000 0.773 43 A CB 0.328 19.307 19.000 -0.035 0.000 1.010 43 A HN 0.495 nan 8.150 nan 0.000 0.493 44 L N 3.650 124.764 121.223 -0.181 0.000 2.375 44 L HA 0.155 4.495 4.340 0.001 0.000 0.276 44 L C -0.324 176.396 176.870 -0.250 0.000 1.162 44 L CA -0.539 54.085 54.840 -0.360 0.000 0.991 44 L CB 0.046 41.785 42.059 -0.533 0.000 1.315 44 L HN 0.443 nan 8.230 nan 0.000 0.431 45 V N 3.566 123.393 119.914 -0.145 0.000 2.540 45 V HA -0.045 4.076 4.120 0.001 0.000 0.297 45 V C 0.698 176.842 176.094 0.083 0.000 1.024 45 V CA 0.496 62.779 62.300 -0.028 0.000 1.105 45 V CB 0.516 32.328 31.823 -0.019 0.000 0.938 45 V HN 0.852 nan 8.190 nan 0.000 0.482 46 D N 0.820 121.267 120.400 0.078 0.000 2.911 46 D HA -0.167 4.474 4.640 0.001 0.000 0.199 46 D C 0.457 176.863 176.300 0.176 0.000 1.041 46 D CA 1.084 55.144 54.000 0.099 0.000 1.013 46 D CB -1.154 39.697 40.800 0.084 0.000 1.093 46 D HN 0.850 nan 8.370 nan 0.000 0.431 47 H N 0.795 119.867 119.070 0.003 0.000 2.582 47 H HA 0.309 4.866 4.556 0.002 0.000 0.345 47 H C 1.305 176.668 175.328 0.058 0.000 1.104 47 H CA 0.558 56.623 56.048 0.029 0.000 1.390 47 H CB 0.968 30.751 29.762 0.035 0.000 1.461 47 H HN 0.124 nan 8.280 nan 0.000 0.551 48 T N 0.072 114.708 114.554 0.135 0.000 2.701 48 T HA 0.293 4.644 4.350 0.001 0.000 0.303 48 T C 0.756 175.575 174.700 0.200 0.000 1.030 48 T CA -0.806 61.382 62.100 0.146 0.000 1.010 48 T CB 0.679 69.592 68.868 0.074 0.000 1.007 48 T HN 0.662 nan 8.240 nan 0.000 0.532 49 A N 0.871 123.803 122.820 0.186 0.000 2.466 49 A HA 0.221 4.542 4.320 0.001 0.000 0.238 49 A C 0.650 178.279 177.584 0.075 0.000 1.074 49 A CA -0.461 51.627 52.037 0.085 0.000 0.774 49 A CB -0.302 18.687 19.000 -0.018 0.000 1.015 49 A HN 1.006 nan 8.150 nan 0.000 0.498 50 D N 0.616 121.064 120.400 0.080 0.000 2.423 50 D HA -0.025 4.616 4.640 0.001 0.000 0.238 50 D C 0.836 177.144 176.300 0.013 0.000 1.142 50 D CA 0.203 54.267 54.000 0.107 0.000 0.884 50 D CB 0.567 41.498 40.800 0.219 0.000 1.199 50 D HN 0.646 nan 8.370 nan 0.000 0.438 51 E N 1.034 121.228 120.200 -0.010 0.000 2.077 51 E HA -0.131 4.220 4.350 0.001 0.000 0.193 51 E C 2.024 178.514 176.600 -0.185 0.000 0.989 51 E CA 0.935 57.292 56.400 -0.071 0.000 0.800 51 E CB 0.110 29.778 29.700 -0.053 0.000 0.746 51 E HN 0.377 nan 8.360 nan 0.000 0.452 52 S N 0.609 116.108 115.700 -0.335 0.000 2.383 52 S HA -0.116 4.355 4.470 0.001 0.000 0.227 52 S C 2.069 176.163 174.600 -0.842 0.000 1.026 52 S CA 0.830 58.584 58.200 -0.744 0.000 0.981 52 S CB -0.082 62.338 63.200 -1.301 0.000 0.818 52 S HN 0.362 nan 8.310 nan 0.000 0.472 53 A N 1.737 124.260 122.820 -0.495 0.000 1.877 53 A HA -0.051 4.269 4.320 0.001 0.000 0.216 53 A C 2.044 179.598 177.584 -0.050 0.000 1.186 53 A CA 1.240 53.243 52.037 -0.056 0.000 0.620 53 A CB -0.756 18.324 19.000 0.133 0.000 0.822 53 A HN 0.481 nan 8.150 nan 0.000 0.443 54 I N -0.972 119.553 120.570 -0.075 0.000 2.264 54 I HA -0.270 3.901 4.170 0.001 0.000 0.248 54 I C 2.699 178.770 176.117 -0.077 0.000 1.111 54 I CA 1.712 62.982 61.300 -0.051 0.000 1.382 54 I CB -0.324 37.652 38.000 -0.039 0.000 1.060 54 I HN 0.399 nan 8.210 nan 0.000 0.418 55 R N 0.684 121.103 120.500 -0.134 0.000 2.070 55 R HA -0.167 4.174 4.340 0.001 0.000 0.233 55 R C 2.393 178.617 176.300 -0.127 0.000 1.137 55 R CA 1.753 57.773 56.100 -0.133 0.000 0.945 55 R CB -0.393 29.803 30.300 -0.173 0.000 0.845 55 R HN 0.222 nan 8.270 nan 0.000 0.430 56 V N 0.764 120.598 119.914 -0.134 0.000 2.548 56 V HA -0.095 4.026 4.120 0.001 0.000 0.249 56 V C 2.128 178.073 176.094 -0.248 0.000 1.055 56 V CA 1.794 64.011 62.300 -0.139 0.000 1.065 56 V CB -0.137 31.691 31.823 0.009 0.000 0.681 56 V HN 0.551 nan 8.190 nan 0.000 0.462 57 A N -0.355 122.408 122.820 -0.094 0.000 1.832 57 A HA -0.234 4.087 4.320 0.001 0.000 0.214 57 A C 2.063 179.600 177.584 -0.079 0.000 1.200 57 A CA 1.924 53.944 52.037 -0.027 0.000 0.610 57 A CB -0.724 18.327 19.000 0.085 0.000 0.842 57 A HN 0.622 nan 8.150 nan 0.000 0.444 58 E N -0.546 119.621 120.200 -0.056 0.000 2.118 58 E HA -0.224 4.126 4.350 0.001 0.000 0.195 58 E C 2.043 178.599 176.600 -0.073 0.000 0.992 58 E CA 1.333 57.706 56.400 -0.045 0.000 0.804 58 E CB -0.137 29.543 29.700 -0.034 0.000 0.741 58 E HN 0.608 nan 8.360 nan 0.000 0.458 59 K N 0.715 121.048 120.400 -0.111 0.000 2.127 59 K HA -0.160 4.161 4.320 0.001 0.000 0.208 59 K C 1.108 177.624 176.600 -0.140 0.000 1.047 59 K CA 1.316 57.529 56.287 -0.123 0.000 0.927 59 K CB 0.099 32.507 32.500 -0.152 0.000 0.716 59 K HN 0.037 nan 8.250 nan 0.000 0.450 60 N N -0.708 117.867 118.700 -0.208 0.000 2.238 60 N HA 0.066 4.807 4.740 0.001 0.000 0.222 60 N C 0.099 175.593 175.510 -0.026 0.000 1.133 60 N CA 0.771 53.719 53.050 -0.171 0.000 0.854 60 N CB 1.361 39.587 38.487 -0.434 0.000 1.041 60 N HN 0.410 nan 8.380 nan 0.000 0.510 61 G N 1.227 110.016 108.800 -0.018 0.000 2.153 61 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 61 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 61 G C -0.199 174.734 174.900 0.054 0.000 0.994 61 G CA 0.110 45.223 45.100 0.021 0.000 0.698 61 G HN 0.313 nan 8.290 nan 0.000 0.521 62 L N 0.381 121.647 121.223 0.072 0.000 2.309 62 L HA 0.785 5.125 4.340 0.001 0.000 0.282 62 L C 0.370 177.283 176.870 0.072 0.000 1.036 62 L CA -1.062 53.844 54.840 0.111 0.000 0.806 62 L CB 1.591 43.783 42.059 0.223 0.000 1.220 62 L HN 0.405 nan 8.230 nan 0.000 0.429 63 C N 5.929 125.267 119.300 0.065 0.000 2.322 63 C HA 0.471 4.931 4.460 0.001 0.000 0.324 63 C C 0.912 175.933 174.990 0.052 0.000 1.284 63 C CA -0.724 58.322 59.018 0.048 0.000 1.606 63 C CB -0.116 27.649 27.740 0.041 0.000 2.251 63 C HN 0.890 nan 8.230 nan 0.000 0.502 64 L N 4.621 125.870 121.223 0.044 0.000 2.769 64 L HA 0.217 4.558 4.340 0.001 0.000 0.240 64 L C 1.096 178.007 176.870 0.069 0.000 1.163 64 L CA 0.019 54.884 54.840 0.043 0.000 0.962 64 L CB -0.577 41.488 42.059 0.011 0.000 1.258 64 L HN 0.686 nan 8.230 nan 0.000 0.513 65 K N 0.629 121.064 120.400 0.059 0.000 2.414 65 K HA 0.220 4.541 4.320 0.001 0.000 0.272 65 K C 1.181 177.826 176.600 0.076 0.000 0.993 65 K CA 0.870 57.193 56.287 0.061 0.000 0.964 65 K CB 0.577 33.101 32.500 0.041 0.000 0.925 65 K HN 0.226 nan 8.250 nan 0.000 0.487 66 G N 1.149 109.992 108.800 0.071 0.000 2.195 66 G HA2 -0.281 3.680 3.960 0.001 0.000 0.246 66 G HA3 -0.281 3.680 3.960 0.001 0.000 0.246 66 G C -0.014 174.930 174.900 0.073 0.000 0.984 66 G CA 0.471 45.607 45.100 0.061 0.000 0.633 66 G HN 0.806 nan 8.290 nan 0.000 0.525 67 H N 0.835 119.918 119.070 0.021 0.000 2.707 67 H HA 0.644 5.201 4.556 0.001 0.000 0.359 67 H C 0.525 175.867 175.328 0.024 0.000 1.113 67 H CA 0.585 56.646 56.048 0.022 0.000 1.422 67 H CB 0.473 30.249 29.762 0.022 0.000 1.443 67 H HN 0.454 nan 8.280 nan 0.000 0.591 68 R N 3.385 123.442 120.500 -0.738 0.000 2.515 68 R HA 0.349 4.690 4.340 0.001 0.000 0.291 68 R C -0.750 175.227 176.300 -0.538 0.000 1.046 68 R CA -0.692 55.161 56.100 -0.410 0.000 0.914 68 R CB 1.009 31.186 30.300 -0.204 0.000 1.191 68 R HN 0.912 nan 8.270 nan 0.000 0.435 69 G N 2.342 111.035 108.800 -0.178 0.000 2.305 69 G HA2 0.159 4.120 3.960 0.001 0.000 0.243 69 G HA3 0.159 4.120 3.960 0.001 0.000 0.243 69 G C -0.653 174.207 174.900 -0.067 0.000 1.288 69 G CA 0.371 45.453 45.100 -0.031 0.000 0.901 69 G HN 0.506 nan 8.290 nan 0.000 0.516 70 T N 2.018 116.546 114.554 -0.043 0.000 2.879 70 T HA 0.351 4.702 4.350 0.001 0.000 0.290 70 T C -0.049 174.650 174.700 -0.001 0.000 0.993 70 T CA -0.738 61.342 62.100 -0.034 0.000 0.975 70 T CB 1.811 70.652 68.868 -0.045 0.000 0.981 70 T HN 0.591 nan 8.240 nan 0.000 0.439 71 K N 2.857 123.255 120.400 -0.003 0.000 2.339 71 K HA 0.357 4.678 4.320 0.001 0.000 0.286 71 K C -0.644 175.982 176.600 0.044 0.000 1.050 71 K CA -0.717 55.580 56.287 0.017 0.000 0.956 71 K CB 0.021 32.517 32.500 -0.005 0.000 0.990 71 K HN 0.456 nan 8.250 nan 0.000 0.475 72 F N 4.391 124.307 119.950 -0.056 0.000 2.538 72 F HA 0.264 4.791 4.527 0.001 0.000 0.371 72 F C 0.044 175.826 175.800 -0.031 0.000 1.087 72 F CA 0.629 58.597 58.000 -0.054 0.000 1.250 72 F CB 0.412 39.367 39.000 -0.075 0.000 1.110 72 F HN 0.671 nan 8.300 nan 0.000 0.570 73 T N 0.978 114.977 114.554 -0.926 0.000 2.900 73 T HA 0.313 4.664 4.350 0.001 0.000 0.303 73 T C 0.704 174.859 174.700 -0.908 0.000 1.142 73 T CA -0.183 61.494 62.100 -0.705 0.000 1.007 73 T CB 1.186 69.867 68.868 -0.311 0.000 1.156 73 T HN 0.672 nan 8.240 nan 0.000 0.490 74 S N 1.595 116.992 115.700 -0.504 0.000 2.383 74 S HA -0.128 4.343 4.470 0.001 0.000 0.229 74 S C 2.415 176.894 174.600 -0.203 0.000 1.030 74 S CA 1.165 59.191 58.200 -0.289 0.000 1.002 74 S CB -1.232 61.903 63.200 -0.108 0.000 0.829 74 S HN 1.226 nan 8.310 nan 0.000 0.467 75 A N 1.926 124.641 122.820 -0.177 0.000 1.883 75 A HA 0.009 4.330 4.320 0.001 0.000 0.217 75 A C 2.281 179.812 177.584 -0.088 0.000 1.186 75 A CA 1.751 53.725 52.037 -0.106 0.000 0.624 75 A CB -0.981 17.966 19.000 -0.089 0.000 0.822 75 A HN 0.587 nan 8.150 nan 0.000 0.444 76 L N -0.285 120.856 121.223 -0.137 0.000 2.056 76 L HA -0.016 4.325 4.340 0.001 0.000 0.207 76 L C 2.640 179.557 176.870 0.078 0.000 1.078 76 L CA 2.146 56.964 54.840 -0.036 0.000 0.749 76 L CB -0.819 41.182 42.059 -0.096 0.000 0.901 76 L HN 0.339 nan 8.230 nan 0.000 0.433 77 A N -0.430 122.364 122.820 -0.044 0.000 1.978 77 A HA -0.231 4.090 4.320 0.001 0.000 0.220 77 A C 2.360 180.038 177.584 0.156 0.000 1.170 77 A CA 1.689 53.809 52.037 0.138 0.000 0.636 77 A CB -0.630 18.449 19.000 0.132 0.000 0.810 77 A HN 0.531 nan 8.150 nan 0.000 0.448 78 R N -0.941 119.597 120.500 0.064 0.000 2.285 78 R HA -0.091 4.250 4.340 0.001 0.000 0.213 78 R C 1.921 178.229 176.300 0.013 0.000 1.068 78 R CA 1.190 57.312 56.100 0.037 0.000 1.004 78 R CB -0.137 30.163 30.300 -0.000 0.000 0.873 78 R HN 0.714 nan 8.270 nan 0.000 0.467 79 Q N -0.587 119.224 119.800 0.017 0.000 2.360 79 Q HA 0.049 4.390 4.340 0.001 0.000 0.202 79 Q C -0.868 174.826 176.000 -0.510 0.000 0.915 79 Q CA 0.277 55.952 55.803 -0.214 0.000 0.943 79 Q CB 0.513 29.105 28.738 -0.244 0.000 1.064 79 Q HN 0.178 nan 8.270 nan 0.000 0.511 80 Y N -1.295 119.022 120.300 0.029 0.000 2.512 80 Y HA 0.216 4.767 4.550 0.001 0.000 0.348 80 Y C 0.245 176.179 175.900 0.057 0.000 0.990 80 Y CA -1.094 57.029 58.100 0.040 0.000 1.033 80 Y CB 1.754 40.238 38.460 0.040 0.000 1.259 80 Y HN -0.067 nan 8.280 nan 0.000 0.461 81 D N 1.228 121.757 120.400 0.215 0.000 2.305 81 D HA 0.051 4.692 4.640 0.001 0.000 0.206 81 D C -0.433 176.036 176.300 0.281 0.000 0.974 81 D CA 1.011 55.144 54.000 0.222 0.000 0.871 81 D CB 0.802 41.736 40.800 0.222 0.000 0.947 81 D HN 0.227 nan 8.370 nan 0.000 0.516 82 L N 0.728 122.058 121.223 0.179 0.000 2.464 82 L HA 0.355 4.696 4.340 0.001 0.000 0.266 82 L C -1.987 174.832 176.870 -0.084 0.000 0.965 82 L CA -0.713 54.111 54.840 -0.026 0.000 0.833 82 L CB 1.971 43.872 42.059 -0.262 0.000 1.296 82 L HN -0.333 nan 8.230 nan 0.000 0.405 83 L N 5.656 126.806 121.223 -0.121 0.000 2.322 83 L HA 0.609 4.950 4.340 0.001 0.000 0.281 83 L C -0.845 175.895 176.870 -0.217 0.000 1.014 83 L CA -0.145 54.610 54.840 -0.142 0.000 0.815 83 L CB 1.711 43.721 42.059 -0.080 0.000 1.247 83 L HN 0.498 nan 8.230 nan 0.000 0.421 84 L N 4.585 125.681 121.223 -0.213 0.000 2.319 84 L HA 0.702 5.043 4.340 0.001 0.000 0.281 84 L C -0.308 176.530 176.870 -0.054 0.000 1.005 84 L CA -0.928 53.816 54.840 -0.161 0.000 0.828 84 L CB 1.796 43.716 42.059 -0.232 0.000 1.227 84 L HN 0.430 nan 8.230 nan 0.000 0.415 85 V N 1.278 121.159 119.914 -0.054 0.000 2.769 85 V HA 0.443 4.564 4.120 0.001 0.000 0.312 85 V C 0.887 177.002 176.094 0.036 0.000 1.058 85 V CA -0.814 61.441 62.300 -0.075 0.000 0.952 85 V CB 2.194 33.948 31.823 -0.116 0.000 1.019 85 V HN 0.726 nan 8.190 nan 0.000 0.445 86 M N 1.192 120.830 119.600 0.063 0.000 2.200 86 M HA 0.272 4.753 4.480 0.001 0.000 0.265 86 M C 0.777 177.119 176.300 0.070 0.000 1.066 86 M CA 1.295 56.643 55.300 0.079 0.000 1.127 86 M CB -0.947 31.682 32.600 0.049 0.000 1.379 86 M HN 0.863 nan 8.290 nan 0.000 0.420 87 E N -1.603 118.682 120.200 0.141 0.000 2.277 87 E HA 0.211 4.562 4.350 0.001 0.000 0.266 87 E C 0.023 176.550 176.600 -0.121 0.000 0.901 87 E CA -0.534 55.803 56.400 -0.105 0.000 0.782 87 E CB 1.592 31.096 29.700 -0.328 0.000 1.228 87 E HN 0.025 nan 8.360 nan 0.000 0.424 88 Y N 1.007 121.268 120.300 -0.065 0.000 2.151 88 Y HA -0.303 4.248 4.550 0.001 0.000 0.284 88 Y C 2.707 178.563 175.900 -0.074 0.000 1.166 88 Y CA 2.073 60.143 58.100 -0.050 0.000 1.163 88 Y CB -0.333 38.099 38.460 -0.047 0.000 0.974 88 Y HN 0.541 nan 8.280 nan 0.000 0.511 89 S N -1.194 114.513 115.700 0.012 0.000 2.419 89 S HA -0.248 4.223 4.470 0.001 0.000 0.233 89 S C 1.489 176.048 174.600 -0.069 0.000 1.016 89 S CA 1.612 59.773 58.200 -0.064 0.000 0.974 89 S CB -0.965 62.153 63.200 -0.137 0.000 0.786 89 S HN 0.643 nan 8.310 nan 0.000 0.492 90 H N 1.191 120.242 119.070 -0.032 0.000 2.491 90 H HA 0.168 4.724 4.556 0.001 0.000 0.290 90 H C 1.917 177.189 175.328 -0.094 0.000 1.050 90 H CA 1.202 57.198 56.048 -0.087 0.000 1.309 90 H CB -0.228 29.456 29.762 -0.130 0.000 1.392 90 H HN 0.314 nan 8.280 nan 0.000 0.554 91 L N 0.479 121.732 121.223 0.050 0.000 2.017 91 L HA -0.169 4.172 4.340 0.001 0.000 0.208 91 L C 2.283 179.166 176.870 0.022 0.000 1.073 91 L CA 0.982 55.833 54.840 0.017 0.000 0.745 91 L CB -0.207 41.871 42.059 0.031 0.000 0.894 91 L HN 0.307 nan 8.230 nan 0.000 0.432 92 E N 0.164 120.384 120.200 0.033 0.000 2.153 92 E HA -0.225 4.126 4.350 0.001 0.000 0.194 92 E C 2.163 178.782 176.600 0.033 0.000 0.988 92 E CA 1.092 57.510 56.400 0.031 0.000 0.811 92 E CB -0.244 29.472 29.700 0.026 0.000 0.746 92 E HN 0.586 nan 8.360 nan 0.000 0.466 93 Q N 0.115 119.936 119.800 0.035 0.000 2.079 93 Q HA 0.000 4.341 4.340 0.001 0.000 0.200 93 Q C 2.339 178.368 176.000 0.047 0.000 0.974 93 Q CA 0.790 56.620 55.803 0.045 0.000 0.840 93 Q CB 0.001 28.776 28.738 0.060 0.000 0.898 93 Q HN 0.283 nan 8.270 nan 0.000 0.430 94 I N 0.100 120.669 120.570 -0.002 0.000 2.394 94 I HA -0.218 3.953 4.170 0.001 0.000 0.251 94 I C 2.145 178.309 176.117 0.078 0.000 1.136 94 I CA 0.534 61.845 61.300 0.019 0.000 1.425 94 I CB -0.227 37.706 38.000 -0.113 0.000 1.079 94 I HN 0.138 nan 8.210 nan 0.000 0.425 95 S N 1.198 116.928 115.700 0.049 0.000 2.359 95 S HA -0.225 4.246 4.470 0.001 0.000 0.223 95 S C 2.023 176.659 174.600 0.060 0.000 1.039 95 S CA 1.957 60.187 58.200 0.050 0.000 1.042 95 S CB -0.194 63.028 63.200 0.037 0.000 0.915 95 S HN 0.534 nan 8.310 nan 0.000 0.439 96 R N 0.425 120.962 120.500 0.061 0.000 2.127 96 R HA 0.235 4.576 4.340 0.001 0.000 0.217 96 R C 2.068 178.413 176.300 0.074 0.000 1.074 96 R CA 0.905 57.039 56.100 0.058 0.000 0.991 96 R CB -0.531 29.796 30.300 0.046 0.000 0.895 96 R HN 0.328 nan 8.270 nan 0.000 0.450 97 I N 1.280 121.917 120.570 0.113 0.000 2.286 97 I HA -0.064 4.107 4.170 0.001 0.000 0.245 97 I C 0.928 177.123 176.117 0.130 0.000 1.104 97 I CA 1.131 62.516 61.300 0.141 0.000 1.397 97 I CB 0.074 38.226 38.000 0.254 0.000 1.072 97 I HN 0.293 nan 8.210 nan 0.000 0.417 98 A N 0.121 123.047 122.820 0.176 0.000 3.216 98 A HA 0.441 4.762 4.320 0.001 0.000 0.321 98 A C -1.975 175.677 177.584 0.113 0.000 1.042 98 A CA -0.939 51.183 52.037 0.141 0.000 0.838 98 A CB -0.160 18.976 19.000 0.226 0.000 1.136 98 A HN -0.026 nan 8.150 nan 0.000 0.483 99 P HA -0.194 nan 4.420 nan 0.000 0.217 99 P C 0.814 178.147 177.300 0.055 0.000 1.148 99 P CA 1.569 64.704 63.100 0.058 0.000 0.828 99 P CB 0.252 31.978 31.700 0.042 0.000 0.783 100 E N -0.656 119.576 120.200 0.054 0.000 2.482 100 E HA 0.092 4.443 4.350 0.001 0.000 0.196 100 E C 1.675 178.312 176.600 0.063 0.000 1.047 100 E CA 0.750 57.179 56.400 0.049 0.000 0.869 100 E CB -0.689 29.034 29.700 0.037 0.000 0.836 100 E HN 0.185 nan 8.360 nan 0.000 0.520 101 A N 0.766 123.637 122.820 0.084 0.000 2.308 101 A HA 0.202 4.523 4.320 0.001 0.000 0.217 101 A C 1.905 179.535 177.584 0.077 0.000 1.216 101 A CA -0.022 52.076 52.037 0.101 0.000 0.864 101 A CB -0.032 19.067 19.000 0.165 0.000 0.902 101 A HN 0.011 nan 8.150 nan 0.000 0.499 102 R N 0.485 121.022 120.500 0.061 0.000 2.115 102 R HA -0.034 4.307 4.340 0.001 0.000 0.230 102 R C 1.868 178.186 176.300 0.029 0.000 1.111 102 R CA 1.698 57.821 56.100 0.039 0.000 0.976 102 R CB -0.926 29.397 30.300 0.038 0.000 0.870 102 R HN 0.337 nan 8.270 nan 0.000 0.445 103 G N 0.204 109.028 108.800 0.040 0.000 2.744 103 G HA2 -0.155 3.806 3.960 0.001 0.000 0.211 103 G HA3 -0.155 3.806 3.960 0.001 0.000 0.211 103 G C 0.538 175.469 174.900 0.051 0.000 1.143 103 G CA 0.615 45.740 45.100 0.042 0.000 0.788 103 G HN 0.529 nan 8.290 nan 0.000 0.534 104 K N -0.367 120.063 120.400 0.050 0.000 2.564 104 K HA 0.268 4.589 4.320 0.001 0.000 0.205 104 K C -0.417 176.172 176.600 -0.017 0.000 1.053 104 K CA -0.282 56.038 56.287 0.054 0.000 1.072 104 K CB 0.558 33.124 32.500 0.110 0.000 0.822 104 K HN -0.045 nan 8.250 nan 0.000 0.497 105 T N 1.925 116.458 114.554 -0.035 0.000 2.771 105 T HA 0.510 4.861 4.350 0.001 0.000 0.281 105 T C -0.503 174.133 174.700 -0.108 0.000 0.982 105 T CA -0.445 61.608 62.100 -0.078 0.000 0.978 105 T CB 1.121 69.955 68.868 -0.057 0.000 0.930 105 T HN 0.140 nan 8.240 nan 0.000 0.447 106 M N 2.115 121.625 119.600 -0.150 0.000 2.704 106 M HA 0.502 4.983 4.480 0.001 0.000 0.284 106 M C -0.966 175.281 176.300 -0.088 0.000 1.275 106 M CA -1.032 54.181 55.300 -0.145 0.000 0.811 106 M CB 1.921 34.403 32.600 -0.196 0.000 1.741 106 M HN 0.302 nan 8.290 nan 0.000 0.458 107 L N 0.912 122.109 121.223 -0.043 0.000 2.380 107 L HA 0.122 4.462 4.340 0.001 0.000 0.273 107 L C 0.847 177.832 176.870 0.192 0.000 1.138 107 L CA 0.017 54.864 54.840 0.012 0.000 0.832 107 L CB 0.448 42.457 42.059 -0.084 0.000 1.124 107 L HN 0.650 nan 8.230 nan 0.000 0.454 108 F N 2.366 122.350 119.950 0.056 0.000 2.120 108 F HA -0.154 4.374 4.527 0.001 0.000 0.300 108 F C 1.901 177.897 175.800 0.326 0.000 1.095 108 F CA 1.855 59.958 58.000 0.171 0.000 1.249 108 F CB 0.119 39.138 39.000 0.032 0.000 0.995 108 F HN 0.552 nan 8.300 nan 0.000 0.480 109 G N -1.561 107.435 108.800 0.327 0.000 3.496 109 G HA2 -0.057 3.904 3.960 0.001 0.000 0.273 109 G HA3 -0.057 3.904 3.960 0.001 0.000 0.273 109 G C 1.233 176.125 174.900 -0.013 0.000 1.279 109 G CA -0.024 45.177 45.100 0.168 0.000 1.041 109 G HN 0.508 nan 8.290 nan 0.000 0.539 110 H N -0.236 118.713 119.070 -0.202 0.000 2.387 110 H HA -0.137 4.420 4.556 0.001 0.000 0.299 110 H C 1.174 176.119 175.328 -0.638 0.000 1.099 110 H CA 1.347 57.080 56.048 -0.525 0.000 1.315 110 H CB 0.178 29.460 29.762 -0.800 0.000 1.380 110 H HN 0.627 nan 8.280 nan 0.000 0.513 111 W N 1.129 122.234 121.300 -0.325 0.000 3.256 111 W HA 0.238 4.899 4.660 0.002 0.000 0.269 111 W C 0.407 176.787 176.519 -0.233 0.000 1.310 111 W CA -0.510 56.617 57.345 -0.364 0.000 1.673 111 W CB 0.143 29.325 29.460 -0.463 0.000 1.115 111 W HN -0.045 nan 8.180 nan 0.000 0.686 112 L N 0.283 121.485 121.223 -0.034 0.000 2.448 112 L HA 0.220 4.560 4.340 0.001 0.000 0.258 112 L C 1.406 178.250 176.870 -0.043 0.000 1.104 112 L CA -0.729 54.104 54.840 -0.012 0.000 0.800 112 L CB 0.565 42.633 42.059 0.014 0.000 1.241 112 L HN -0.186 nan 8.230 nan 0.000 0.472 113 D N -0.557 119.833 120.400 -0.017 0.000 2.137 113 D HA -0.075 4.566 4.640 0.001 0.000 0.202 113 D C 0.740 177.037 176.300 -0.006 0.000 0.970 113 D CA 1.089 55.078 54.000 -0.018 0.000 0.837 113 D CB 0.384 41.180 40.800 -0.006 0.000 0.981 113 D HN 0.341 nan 8.370 nan 0.000 0.475 114 S N 0.432 116.138 115.700 0.010 0.000 2.488 114 S HA 0.170 4.641 4.470 0.001 0.000 0.310 114 S C 0.931 175.550 174.600 0.031 0.000 1.093 114 S CA -0.644 57.576 58.200 0.034 0.000 1.129 114 S CB 0.617 63.839 63.200 0.037 0.000 0.989 114 S HN -0.062 nan 8.310 nan 0.000 0.479 115 K N 2.465 122.880 120.400 0.026 0.000 2.147 115 K HA -0.074 4.247 4.320 0.001 0.000 0.205 115 K C 0.804 177.366 176.600 -0.064 0.000 1.049 115 K CA 0.809 57.065 56.287 -0.052 0.000 0.936 115 K CB 0.003 32.419 32.500 -0.140 0.000 0.722 115 K HN 0.694 nan 8.250 nan 0.000 0.446 116 E N 1.601 121.789 120.200 -0.020 0.000 2.344 116 E HA -0.002 4.349 4.350 0.001 0.000 0.270 116 E C -0.686 175.917 176.600 0.006 0.000 1.021 116 E CA -0.260 56.123 56.400 -0.029 0.000 0.887 116 E CB 0.523 30.285 29.700 0.103 0.000 0.997 116 E HN -0.005 nan 8.360 nan 0.000 0.429 117 I N 7.373 127.939 120.570 -0.006 0.000 2.291 117 I HA 0.228 4.398 4.170 0.001 0.000 0.290 117 I C -2.114 173.983 176.117 -0.033 0.000 1.050 117 I CA -2.492 58.798 61.300 -0.015 0.000 1.245 117 I CB 0.427 38.402 38.000 -0.042 0.000 1.405 117 I HN 0.420 nan 8.210 nan 0.000 0.478 118 P HA -0.001 nan 4.420 nan 0.000 0.269 118 P C -0.250 177.004 177.300 -0.075 0.000 1.209 118 P CA -0.122 62.951 63.100 -0.045 0.000 0.776 118 P CB 0.609 32.283 31.700 -0.044 0.000 0.876 119 D N 3.533 123.897 120.400 -0.060 0.000 2.358 119 D HA 0.052 4.693 4.640 0.001 0.000 0.258 119 D C -1.452 174.781 176.300 -0.111 0.000 1.223 119 D CA -1.785 52.181 54.000 -0.058 0.000 0.886 119 D CB 0.442 41.240 40.800 -0.003 0.000 1.120 119 D HN 0.241 nan 8.370 nan 0.000 0.482 120 P HA 0.002 nan 4.420 nan 0.000 0.264 120 P C 0.102 177.220 177.300 -0.304 0.000 1.259 120 P CA -0.408 62.396 63.100 -0.493 0.000 0.841 120 P CB -0.012 30.988 31.700 -1.166 0.000 1.232 121 Y N 3.555 123.763 120.300 -0.154 0.000 2.865 121 Y HA -0.103 4.448 4.550 0.001 0.000 0.338 121 Y C 1.304 177.260 175.900 0.094 0.000 1.269 121 Y CA 0.639 58.778 58.100 0.065 0.000 1.585 121 Y CB -0.306 38.183 38.460 0.048 0.000 1.224 121 Y HN 0.032 nan 8.280 nan 0.000 0.554 122 R N 1.475 121.874 120.500 -0.169 0.000 3.892 122 R HA -0.240 4.101 4.340 0.001 0.000 0.441 122 R C -0.240 176.057 176.300 -0.005 0.000 1.052 122 R CA 1.156 57.129 56.100 -0.211 0.000 1.190 122 R CB -1.899 28.180 30.300 -0.369 0.000 1.808 122 R HN 0.639 nan 8.270 nan 0.000 0.538 123 M N 0.051 119.723 119.600 0.121 0.000 2.531 123 M HA 0.309 4.790 4.480 0.001 0.000 0.262 123 M C 1.228 177.658 176.300 0.216 0.000 1.168 123 M CA -0.444 54.920 55.300 0.105 0.000 0.926 123 M CB 0.954 33.564 32.600 0.016 0.000 1.445 123 M HN 0.131 nan 8.290 nan 0.000 0.531 124 S N -0.596 115.195 115.700 0.153 0.000 2.624 124 S HA 0.086 4.557 4.470 0.001 0.000 0.263 124 S C 0.303 175.046 174.600 0.239 0.000 1.287 124 S CA -0.572 57.714 58.200 0.143 0.000 0.990 124 S CB 0.570 63.817 63.200 0.079 0.000 0.950 124 S HN 0.596 nan 8.310 nan 0.000 0.561 125 D N 1.025 121.507 120.400 0.135 0.000 2.123 125 D HA -0.084 4.556 4.640 0.001 0.000 0.196 125 D C 1.852 178.244 176.300 0.155 0.000 0.992 125 D CA 1.650 55.724 54.000 0.122 0.000 0.833 125 D CB -0.491 40.325 40.800 0.028 0.000 0.954 125 D HN 0.706 nan 8.370 nan 0.000 0.455 126 E N 0.724 120.985 120.200 0.102 0.000 2.070 126 E HA -0.161 4.190 4.350 0.001 0.000 0.197 126 E C 2.020 178.675 176.600 0.092 0.000 1.004 126 E CA 1.388 57.836 56.400 0.080 0.000 0.805 126 E CB -0.487 29.244 29.700 0.052 0.000 0.744 126 E HN 0.283 nan 8.360 nan 0.000 0.451 127 A N -0.092 122.787 122.820 0.097 0.000 1.902 127 A HA -0.164 4.157 4.320 0.001 0.000 0.217 127 A C 2.075 179.670 177.584 0.018 0.000 1.181 127 A CA 1.324 53.382 52.037 0.035 0.000 0.623 127 A CB -0.863 18.134 19.000 -0.004 0.000 0.818 127 A HN 0.253 nan 8.150 nan 0.000 0.443 128 F N 0.503 120.474 119.950 0.035 0.000 2.186 128 F HA -0.158 4.370 4.527 0.002 0.000 0.299 128 F C 2.123 177.966 175.800 0.072 0.000 1.090 128 F CA 1.621 59.652 58.000 0.051 0.000 1.307 128 F CB -0.196 38.827 39.000 0.038 0.000 1.019 128 F HN 0.200 nan 8.300 nan 0.000 0.489 129 D N -0.671 119.859 120.400 0.217 0.000 2.123 129 D HA -0.193 4.447 4.640 0.001 0.000 0.196 129 D C 2.402 178.795 176.300 0.155 0.000 0.992 129 D CA 1.579 55.666 54.000 0.145 0.000 0.833 129 D CB -0.655 40.195 40.800 0.084 0.000 0.954 129 D HN 0.169 nan 8.370 nan 0.000 0.455 130 S N -0.334 115.430 115.700 0.107 0.000 2.355 130 S HA -0.105 4.366 4.470 0.001 0.000 0.222 130 S C 2.140 176.785 174.600 0.075 0.000 1.031 130 S CA 0.878 59.125 58.200 0.077 0.000 0.993 130 S CB -0.260 62.964 63.200 0.040 0.000 0.859 130 S HN 0.040 nan 8.310 nan 0.000 0.453 131 V N 0.865 120.807 119.914 0.047 0.000 2.343 131 V HA -0.123 3.998 4.120 0.001 0.000 0.247 131 V C 2.047 178.179 176.094 0.062 0.000 1.051 131 V CA 2.088 64.394 62.300 0.009 0.000 1.036 131 V CB -0.911 30.857 31.823 -0.093 0.000 0.654 131 V HN 0.706 nan 8.190 nan 0.000 0.451 132 Y N 1.042 121.358 120.300 0.028 0.000 2.165 132 Y HA -0.343 4.207 4.550 0.001 0.000 0.286 132 Y C 2.725 178.656 175.900 0.052 0.000 1.155 132 Y CA 2.392 60.521 58.100 0.048 0.000 1.164 132 Y CB -0.165 38.340 38.460 0.076 0.000 0.978 132 Y HN 0.311 nan 8.280 nan 0.000 0.513 133 Q N 0.622 120.569 119.800 0.246 0.000 2.061 133 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 133 Q C 2.055 178.088 176.000 0.054 0.000 0.984 133 Q CA 2.349 58.247 55.803 0.158 0.000 0.846 133 Q CB -0.641 28.186 28.738 0.148 0.000 0.902 133 Q HN 0.662 nan 8.270 nan 0.000 0.421 134 L N -0.358 120.894 121.223 0.048 0.000 2.012 134 L HA -0.210 4.131 4.340 0.001 0.000 0.210 134 L C 2.464 179.373 176.870 0.065 0.000 1.073 134 L CA 1.259 56.129 54.840 0.049 0.000 0.748 134 L CB -0.633 41.449 42.059 0.039 0.000 0.891 134 L HN 0.292 nan 8.230 nan 0.000 0.431 135 L N -0.357 120.864 121.223 -0.003 0.000 2.042 135 L HA -0.250 4.090 4.340 0.001 0.000 0.210 135 L C 2.629 179.544 176.870 0.074 0.000 1.076 135 L CA 1.451 56.301 54.840 0.017 0.000 0.749 135 L CB -0.478 41.452 42.059 -0.214 0.000 0.893 135 L HN 0.342 nan 8.230 nan 0.000 0.432 136 E N -0.152 119.978 120.200 -0.118 0.000 2.047 136 E HA -0.251 4.100 4.350 0.001 0.000 0.191 136 E C 2.236 178.858 176.600 0.037 0.000 0.987 136 E CA 1.118 57.467 56.400 -0.084 0.000 0.799 136 E CB 0.043 29.657 29.700 -0.144 0.000 0.752 136 E HN 0.469 nan 8.360 nan 0.000 0.449 137 Q N -0.100 119.729 119.800 0.049 0.000 2.061 137 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 137 Q C 2.192 178.239 176.000 0.078 0.000 0.984 137 Q CA 1.629 57.466 55.803 0.058 0.000 0.846 137 Q CB -0.196 28.574 28.738 0.054 0.000 0.902 137 Q HN 0.359 nan 8.270 nan 0.000 0.421 138 A N 0.212 123.118 122.820 0.143 0.000 1.898 138 A HA -0.166 4.155 4.320 0.001 0.000 0.216 138 A C 2.256 179.916 177.584 0.127 0.000 1.181 138 A CA 1.631 53.767 52.037 0.165 0.000 0.620 138 A CB -0.504 18.689 19.000 0.321 0.000 0.819 138 A HN 0.260 nan 8.150 nan 0.000 0.442 139 S N -0.082 115.725 115.700 0.178 0.000 2.359 139 S HA -0.184 4.287 4.470 0.001 0.000 0.224 139 S C 1.956 176.614 174.600 0.096 0.000 1.035 139 S CA 1.761 60.036 58.200 0.125 0.000 1.018 139 S CB -0.265 63.050 63.200 0.191 0.000 0.876 139 S HN 0.628 nan 8.310 nan 0.000 0.448 140 K N 0.805 121.243 120.400 0.063 0.000 2.032 140 K HA -0.044 4.277 4.320 0.001 0.000 0.209 140 K C 2.459 179.043 176.600 -0.026 0.000 1.048 140 K CA 1.016 57.317 56.287 0.022 0.000 0.927 140 K CB -0.125 32.383 32.500 0.014 0.000 0.712 140 K HN 0.115 nan 8.250 nan 0.000 0.441 141 R N 0.045 120.507 120.500 -0.062 0.000 2.083 141 R HA -0.165 4.176 4.340 0.001 0.000 0.237 141 R C 2.078 178.187 176.300 -0.317 0.000 1.137 141 R CA 1.594 57.563 56.100 -0.218 0.000 0.951 141 R CB -0.795 29.387 30.300 -0.197 0.000 0.851 141 R HN 0.426 nan 8.270 nan 0.000 0.434 142 W N 0.865 122.096 121.300 -0.116 0.000 2.358 142 W HA -0.165 4.496 4.660 0.001 0.000 0.303 142 W C 2.603 179.045 176.519 -0.129 0.000 1.208 142 W CA 1.227 58.504 57.345 -0.113 0.000 1.274 142 W CB -0.296 29.075 29.460 -0.148 0.000 1.138 142 W HN 0.210 nan 8.180 nan 0.000 0.515 143 A N 0.984 123.885 122.820 0.134 0.000 1.908 143 A HA -0.295 4.026 4.320 0.001 0.000 0.218 143 A C 1.812 179.405 177.584 0.014 0.000 1.181 143 A CA 2.135 54.214 52.037 0.071 0.000 0.627 143 A CB -1.078 17.949 19.000 0.046 0.000 0.818 143 A HN 0.562 nan 8.150 nan 0.000 0.445 144 E N -0.907 119.258 120.200 -0.059 0.000 2.208 144 E HA -0.131 4.220 4.350 0.001 0.000 0.193 144 E C 1.569 178.086 176.600 -0.139 0.000 0.988 144 E CA 0.931 57.270 56.400 -0.102 0.000 0.828 144 E CB -0.134 29.481 29.700 -0.142 0.000 0.763 144 E HN 0.357 nan 8.360 nan 0.000 0.478 145 K N 0.539 120.819 120.400 -0.201 0.000 2.228 145 K HA 0.070 4.390 4.320 0.001 0.000 0.202 145 K C 1.914 178.523 176.600 0.014 0.000 1.051 145 K CA 0.624 56.780 56.287 -0.218 0.000 0.960 145 K CB 0.239 32.439 32.500 -0.499 0.000 0.743 145 K HN 0.308 nan 8.250 nan 0.000 0.458 146 L N -0.582 120.700 121.223 0.098 0.000 2.638 146 L HA 0.189 4.530 4.340 0.001 0.000 0.232 146 L C 1.308 178.236 176.870 0.097 0.000 1.099 146 L CA -0.301 54.632 54.840 0.155 0.000 0.883 146 L CB 0.308 42.484 42.059 0.195 0.000 1.136 146 L HN -0.030 nan 8.230 nan 0.000 0.492 147 G N 0.000 108.831 108.800 0.052 0.000 5.446 147 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 147 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 147 G CA 0.000 45.121 45.100 0.035 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925