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 1y0w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 H N 3.064 122.108 119.070 -0.044 0.000 2.640 2 H HA 0.499 5.056 4.556 0.002 0.000 0.220 2 H C -1.385 173.916 175.328 -0.044 0.000 1.852 2 H CA 0.002 56.027 56.048 -0.038 0.000 1.275 2 H CB 0.089 29.834 29.762 -0.028 0.000 1.675 2 H HN 0.413 nan 8.280 nan 0.000 0.523 3 L N 2.279 123.358 121.223 -0.239 0.000 2.295 3 L HA 0.187 4.528 4.340 0.002 0.000 0.285 3 L C 0.729 177.427 176.870 -0.288 0.000 1.035 3 L CA -0.537 54.152 54.840 -0.252 0.000 0.806 3 L CB 1.862 43.820 42.059 -0.168 0.000 1.214 3 L HN 0.310 nan 8.230 nan 0.000 0.426 4 T N 4.069 118.456 114.554 -0.278 0.000 2.898 4 T HA 0.095 4.447 4.350 0.002 0.000 0.301 4 T C -1.630 172.989 174.700 -0.135 0.000 1.049 4 T CA -0.934 61.045 62.100 -0.202 0.000 1.095 4 T CB 1.288 70.059 68.868 -0.162 0.000 0.976 4 T HN 0.415 nan 8.240 nan 0.000 0.539 5 P HA -0.155 nan 4.420 nan 0.000 0.216 5 P C 1.547 178.806 177.300 -0.070 0.000 1.153 5 P CA 0.992 64.045 63.100 -0.077 0.000 0.858 5 P CB 0.154 31.819 31.700 -0.059 0.000 0.789 6 E N 0.290 120.451 120.200 -0.065 0.000 2.150 6 E HA -0.178 4.174 4.350 0.002 0.000 0.193 6 E C 1.760 178.321 176.600 -0.065 0.000 0.985 6 E CA 1.166 57.533 56.400 -0.055 0.000 0.814 6 E CB -0.966 28.706 29.700 -0.045 0.000 0.752 6 E HN 0.435 nan 8.360 nan 0.000 0.466 7 E N 1.499 121.648 120.200 -0.086 0.000 2.028 7 E HA -0.101 4.250 4.350 0.002 0.000 0.191 7 E C 2.123 178.653 176.600 -0.117 0.000 0.988 7 E CA 0.881 57.220 56.400 -0.102 0.000 0.799 7 E CB -0.100 29.526 29.700 -0.122 0.000 0.755 7 E HN 0.200 nan 8.360 nan 0.000 0.447 8 K N 0.773 121.101 120.400 -0.120 0.000 2.074 8 K HA -0.176 4.145 4.320 0.002 0.000 0.209 8 K C 2.451 178.996 176.600 -0.093 0.000 1.048 8 K CA 1.776 57.990 56.287 -0.122 0.000 0.926 8 K CB -0.236 32.199 32.500 -0.108 0.000 0.713 8 K HN 0.061 nan 8.250 nan 0.000 0.444 9 S N 0.193 115.854 115.700 -0.067 0.000 2.461 9 S HA 0.036 4.508 4.470 0.002 0.000 0.228 9 S C 2.091 176.679 174.600 -0.020 0.000 1.005 9 S CA 0.634 58.812 58.200 -0.038 0.000 0.942 9 S CB 0.070 63.251 63.200 -0.031 0.000 0.776 9 S HN 0.282 nan 8.310 nan 0.000 0.514 10 A N 1.334 124.134 122.820 -0.032 0.000 1.929 10 A HA 0.148 4.470 4.320 0.002 0.000 0.216 10 A C 2.337 179.947 177.584 0.044 0.000 1.176 10 A CA 1.436 53.471 52.037 -0.003 0.000 0.628 10 A CB -0.991 17.997 19.000 -0.020 0.000 0.816 10 A HN 0.445 nan 8.150 nan 0.000 0.444 11 V N -0.571 119.314 119.914 -0.049 0.000 2.270 11 V HA -0.221 3.901 4.120 0.002 0.000 0.245 11 V C 2.763 178.921 176.094 0.107 0.000 1.043 11 V CA 2.536 64.759 62.300 -0.128 0.000 1.014 11 V CB -1.201 30.369 31.823 -0.421 0.000 0.645 11 V HN 0.570 nan 8.190 nan 0.000 0.447 12 T N 0.260 114.839 114.554 0.041 0.000 2.684 12 T HA -0.200 4.152 4.350 0.002 0.000 0.267 12 T C 2.005 176.799 174.700 0.157 0.000 1.036 12 T CA 1.803 63.964 62.100 0.102 0.000 1.148 12 T CB -0.446 68.436 68.868 0.024 0.000 0.863 12 T HN 0.566 nan 8.240 nan 0.000 0.436 13 A N 0.698 123.578 122.820 0.099 0.000 1.933 13 A HA 0.004 4.326 4.320 0.002 0.000 0.218 13 A C 2.229 179.863 177.584 0.084 0.000 1.175 13 A CA 1.243 53.327 52.037 0.078 0.000 0.628 13 A CB -0.733 18.290 19.000 0.039 0.000 0.814 13 A HN 0.426 nan 8.150 nan 0.000 0.444 14 L N -1.435 119.856 121.223 0.114 0.000 2.056 14 L HA -0.081 4.260 4.340 0.002 0.000 0.207 14 L C 2.290 179.216 176.870 0.094 0.000 1.078 14 L CA 1.534 56.374 54.840 0.001 0.000 0.749 14 L CB -0.440 41.642 42.059 0.037 0.000 0.901 14 L HN 0.685 nan 8.230 nan 0.000 0.433 15 W N 0.264 121.636 121.300 0.121 0.000 2.374 15 W HA -0.152 4.510 4.660 0.002 0.000 0.288 15 W C 1.896 178.485 176.519 0.117 0.000 1.218 15 W CA 1.243 58.686 57.345 0.165 0.000 1.245 15 W CB -0.285 29.300 29.460 0.208 0.000 1.126 15 W HN 0.383 nan 8.180 nan 0.000 0.545 16 G N 0.506 109.405 108.800 0.166 0.000 2.498 16 G HA2 -0.260 3.702 3.960 0.002 0.000 0.219 16 G HA3 -0.260 3.702 3.960 0.002 0.000 0.219 16 G C 1.429 176.333 174.900 0.007 0.000 1.119 16 G CA 0.545 45.688 45.100 0.073 0.000 0.766 16 G HN 0.253 nan 8.290 nan 0.000 0.552 17 K N -0.248 120.161 120.400 0.014 0.000 2.374 17 K HA 0.236 4.557 4.320 0.002 0.000 0.196 17 K C -0.049 176.595 176.600 0.073 0.000 1.023 17 K CA -0.284 56.053 56.287 0.083 0.000 1.103 17 K CB 1.105 33.730 32.500 0.209 0.000 0.848 17 K HN 0.109 nan 8.250 nan 0.000 0.528 18 V N 2.747 122.573 119.914 -0.146 0.000 2.498 18 V HA 0.035 4.156 4.120 0.002 0.000 0.279 18 V C 0.143 176.042 176.094 -0.325 0.000 1.048 18 V CA -0.854 61.260 62.300 -0.310 0.000 0.967 18 V CB 1.107 32.430 31.823 -0.833 0.000 0.988 18 V HN 0.240 nan 8.190 nan 0.000 0.473 19 N N 4.660 123.199 118.700 -0.268 0.000 2.439 19 N HA 0.095 4.836 4.740 0.002 0.000 0.243 19 N C 0.766 176.136 175.510 -0.233 0.000 1.088 19 N CA 0.050 52.979 53.050 -0.202 0.000 0.940 19 N CB 1.593 39.992 38.487 -0.146 0.000 1.180 19 N HN 0.403 nan 8.380 nan 0.000 0.505 20 V N 3.207 123.008 119.914 -0.188 0.000 2.407 20 V HA -0.218 3.903 4.120 0.002 0.000 0.248 20 V C 1.311 177.360 176.094 -0.076 0.000 1.055 20 V CA 1.616 63.844 62.300 -0.120 0.000 1.049 20 V CB -0.327 31.496 31.823 -0.000 0.000 0.662 20 V HN 0.564 nan 8.190 nan 0.000 0.455 21 D N 0.043 120.404 120.400 -0.064 0.000 2.084 21 D HA -0.150 4.492 4.640 0.002 0.000 0.194 21 D C 2.234 178.493 176.300 -0.068 0.000 0.990 21 D CA 1.397 55.368 54.000 -0.048 0.000 0.826 21 D CB -0.244 40.534 40.800 -0.037 0.000 0.971 21 D HN 0.529 nan 8.370 nan 0.000 0.453 22 E N 0.254 120.400 120.200 -0.089 0.000 2.047 22 E HA -0.098 4.253 4.350 0.002 0.000 0.191 22 E C 2.291 178.815 176.600 -0.127 0.000 0.987 22 E CA 0.675 57.023 56.400 -0.087 0.000 0.799 22 E CB 0.006 29.668 29.700 -0.063 0.000 0.752 22 E HN 0.086 nan 8.360 nan 0.000 0.449 23 V N 1.063 120.846 119.914 -0.217 0.000 2.358 23 V HA -0.175 3.946 4.120 0.002 0.000 0.246 23 V C 2.368 178.375 176.094 -0.146 0.000 1.047 23 V CA 1.941 64.085 62.300 -0.259 0.000 1.035 23 V CB -0.950 30.651 31.823 -0.370 0.000 0.658 23 V HN 0.394 nan 8.190 nan 0.000 0.452 24 G N 0.220 108.958 108.800 -0.102 0.000 2.446 24 G HA2 -0.176 3.786 3.960 0.002 0.000 0.217 24 G HA3 -0.176 3.786 3.960 0.002 0.000 0.217 24 G C 1.648 176.505 174.900 -0.072 0.000 1.168 24 G CA 0.964 46.022 45.100 -0.070 0.000 0.771 24 G HN 0.576 nan 8.290 nan 0.000 0.551 25 G N 0.178 108.938 108.800 -0.067 0.000 2.422 25 G HA2 -0.168 3.794 3.960 0.002 0.000 0.218 25 G HA3 -0.168 3.794 3.960 0.002 0.000 0.218 25 G C 1.575 176.436 174.900 -0.064 0.000 1.146 25 G CA 1.188 46.253 45.100 -0.058 0.000 0.769 25 G HN 0.533 nan 8.290 nan 0.000 0.547 26 E N 0.173 120.328 120.200 -0.075 0.000 2.107 26 E HA 0.074 4.426 4.350 0.002 0.000 0.191 26 E C 2.793 179.345 176.600 -0.081 0.000 0.982 26 E CA 0.720 57.072 56.400 -0.081 0.000 0.809 26 E CB -0.139 29.514 29.700 -0.079 0.000 0.756 26 E HN 0.340 nan 8.360 nan 0.000 0.459 27 A N 1.052 123.822 122.820 -0.083 0.000 1.858 27 A HA -0.172 4.150 4.320 0.002 0.000 0.216 27 A C 2.121 179.674 177.584 -0.051 0.000 1.190 27 A CA 1.218 53.212 52.037 -0.072 0.000 0.617 27 A CB -0.741 18.205 19.000 -0.090 0.000 0.827 27 A HN 0.353 nan 8.150 nan 0.000 0.443 28 L N 0.076 121.265 121.223 -0.057 0.000 2.046 28 L HA -0.031 4.310 4.340 0.002 0.000 0.208 28 L C 2.446 179.285 176.870 -0.052 0.000 1.077 28 L CA 2.255 57.065 54.840 -0.050 0.000 0.747 28 L CB -0.945 41.072 42.059 -0.069 0.000 0.896 28 L HN 0.335 nan 8.230 nan 0.000 0.432 29 G N -1.068 107.699 108.800 -0.055 0.000 2.418 29 G HA2 -0.257 3.705 3.960 0.002 0.000 0.217 29 G HA3 -0.257 3.705 3.960 0.002 0.000 0.217 29 G C 1.766 176.635 174.900 -0.052 0.000 1.158 29 G CA 0.735 45.804 45.100 -0.051 0.000 0.771 29 G HN 0.361 nan 8.290 nan 0.000 0.545 30 R N -0.606 119.860 120.500 -0.056 0.000 2.096 30 R HA 0.024 4.365 4.340 0.002 0.000 0.235 30 R C 2.486 178.757 176.300 -0.047 0.000 1.127 30 R CA 0.994 57.057 56.100 -0.062 0.000 0.968 30 R CB -0.475 29.788 30.300 -0.063 0.000 0.861 30 R HN 0.372 nan 8.270 nan 0.000 0.440 31 L N 1.103 122.326 121.223 -0.001 0.000 2.012 31 L HA -0.182 4.159 4.340 0.002 0.000 0.210 31 L C 1.882 178.760 176.870 0.014 0.000 1.073 31 L CA 1.748 56.626 54.840 0.063 0.000 0.748 31 L CB -0.265 41.834 42.059 0.066 0.000 0.891 31 L HN 0.148 nan 8.230 nan 0.000 0.431 32 L N -1.866 119.349 121.223 -0.012 0.000 2.201 32 L HA -0.142 4.200 4.340 0.002 0.000 0.212 32 L C 2.244 179.079 176.870 -0.059 0.000 1.105 32 L CA 0.558 55.388 54.840 -0.016 0.000 0.775 32 L CB -0.452 41.604 42.059 -0.004 0.000 0.913 32 L HN 0.154 nan 8.230 nan 0.000 0.440 33 V N -1.315 118.550 119.914 -0.082 0.000 2.500 33 V HA -0.112 4.010 4.120 0.002 0.000 0.243 33 V C 2.241 178.226 176.094 -0.181 0.000 1.039 33 V CA 0.862 63.101 62.300 -0.101 0.000 1.053 33 V CB 0.498 32.270 31.823 -0.084 0.000 0.695 33 V HN 0.133 nan 8.190 nan 0.000 0.463 34 V N -1.320 118.423 119.914 -0.285 0.000 2.453 34 V HA -0.091 4.030 4.120 0.002 0.000 0.247 34 V C 0.708 176.315 176.094 -0.812 0.000 1.048 34 V CA 1.290 63.256 62.300 -0.556 0.000 1.049 34 V CB -0.511 30.862 31.823 -0.750 0.000 0.672 34 V HN 0.605 nan 8.190 nan 0.000 0.457 35 Y N -0.387 119.673 120.300 -0.399 0.000 2.837 35 Y HA 0.404 4.956 4.550 0.002 0.000 0.356 35 Y C -1.881 173.518 175.900 -0.835 0.000 1.035 35 Y CA -2.922 54.614 58.100 -0.941 0.000 1.165 35 Y CB 0.454 38.304 38.460 -1.017 0.000 1.147 35 Y HN 0.163 nan 8.280 nan 0.000 0.628 36 P HA -0.186 nan 4.420 nan 0.000 0.221 36 P C 1.206 178.525 177.300 0.033 0.000 1.145 36 P CA 1.555 64.614 63.100 -0.068 0.000 0.795 36 P CB -0.086 31.651 31.700 0.060 0.000 0.775 37 W N 0.249 121.606 121.300 0.095 0.000 2.465 37 W HA -0.082 4.579 4.660 0.002 0.000 0.268 37 W C 1.546 178.099 176.519 0.057 0.000 1.242 37 W CA 1.372 58.746 57.345 0.049 0.000 1.248 37 W CB -2.483 27.000 29.460 0.039 0.000 1.118 37 W HN -0.057 nan 8.180 nan 0.000 0.587 38 T N -1.491 113.008 114.554 -0.092 0.000 3.051 38 T HA -0.163 4.188 4.350 0.002 0.000 0.269 38 T C 1.480 176.328 174.700 0.246 0.000 1.127 38 T CA 1.392 63.565 62.100 0.121 0.000 1.107 38 T CB -0.536 68.376 68.868 0.073 0.000 0.898 38 T HN 0.468 nan 8.240 nan 0.000 0.517 39 Q N 1.065 120.954 119.800 0.149 0.000 2.437 39 Q HA -0.067 4.274 4.340 0.002 0.000 0.210 39 Q C 2.496 178.512 176.000 0.027 0.000 0.972 39 Q CA 0.940 56.850 55.803 0.180 0.000 0.903 39 Q CB -0.315 28.485 28.738 0.104 0.000 0.967 39 Q HN 0.768 nan 8.270 nan 0.000 0.486 40 R N -0.086 120.320 120.500 -0.157 0.000 2.200 40 R HA -0.132 4.209 4.340 0.002 0.000 0.234 40 R C 0.858 176.804 176.300 -0.590 0.000 1.127 40 R CA 1.343 57.210 56.100 -0.387 0.000 0.989 40 R CB -0.336 29.637 30.300 -0.544 0.000 0.869 40 R HN 0.186 nan 8.270 nan 0.000 0.459 41 F N -0.414 119.308 119.950 -0.379 0.000 2.765 41 F HA 0.251 4.780 4.527 0.002 0.000 0.302 41 F C 0.352 175.562 175.800 -0.983 0.000 1.111 41 F CA -0.062 57.507 58.000 -0.718 0.000 1.359 41 F CB 0.364 38.750 39.000 -1.024 0.000 1.097 41 F HN -0.109 nan 8.300 nan 0.000 0.577 42 F N -0.494 119.347 119.950 -0.183 0.000 2.835 42 F HA 0.264 4.792 4.527 0.002 0.000 0.342 42 F C 1.429 177.075 175.800 -0.257 0.000 1.202 42 F CA -0.812 56.894 58.000 -0.490 0.000 1.240 42 F CB -0.320 38.269 39.000 -0.685 0.000 1.005 42 F HN -0.161 nan 8.300 nan 0.000 0.507 43 E N 0.177 120.361 120.200 -0.027 0.000 2.118 43 E HA -0.194 4.157 4.350 0.002 0.000 0.195 43 E C 2.146 178.805 176.600 0.097 0.000 0.992 43 E CA 1.712 58.130 56.400 0.030 0.000 0.804 43 E CB -0.353 29.345 29.700 -0.003 0.000 0.741 43 E HN 0.416 nan 8.360 nan 0.000 0.458 44 S N -0.029 115.746 115.700 0.125 0.000 2.607 44 S HA -0.008 4.464 4.470 0.002 0.000 0.224 44 S C 1.459 176.285 174.600 0.376 0.000 0.969 44 S CA -0.072 58.251 58.200 0.204 0.000 0.927 44 S CB -0.309 63.002 63.200 0.184 0.000 0.772 44 S HN -0.007 nan 8.310 nan 0.000 0.533 45 F N 2.619 122.630 119.950 0.102 0.000 2.558 45 F HA 0.381 4.910 4.527 0.002 0.000 0.298 45 F C 1.946 177.774 175.800 0.046 0.000 1.119 45 F CA -0.202 57.843 58.000 0.075 0.000 1.451 45 F CB -0.744 38.303 39.000 0.079 0.000 1.091 45 F HN 0.534 nan 8.300 nan 0.000 0.563 46 G N -0.286 108.651 108.800 0.229 0.000 2.408 46 G HA2 -0.190 3.771 3.960 0.002 0.000 0.204 46 G HA3 -0.190 3.771 3.960 0.002 0.000 0.204 46 G C -1.115 173.848 174.900 0.105 0.000 1.186 46 G CA -0.435 44.742 45.100 0.128 0.000 1.139 46 G HN 0.096 nan 8.290 nan 0.000 0.563 47 D N 0.999 121.444 120.400 0.074 0.000 2.348 47 D HA 0.557 5.198 4.640 0.002 0.000 0.253 47 D C 1.019 177.355 176.300 0.061 0.000 1.161 47 D CA 0.057 54.091 54.000 0.057 0.000 0.876 47 D CB 0.546 41.368 40.800 0.037 0.000 1.160 47 D HN 0.487 nan 8.370 nan 0.000 0.459 48 L N 2.698 123.955 121.223 0.056 0.000 3.431 48 L HA 0.095 4.437 4.340 0.002 0.000 0.316 48 L C 1.566 178.457 176.870 0.034 0.000 1.305 48 L CA -0.193 54.678 54.840 0.051 0.000 0.995 48 L CB 0.362 42.462 42.059 0.070 0.000 1.411 48 L HN 0.279 nan 8.230 nan 0.000 0.610 49 S N -1.308 114.409 115.700 0.028 0.000 2.428 49 S HA -0.019 4.453 4.470 0.002 0.000 0.230 49 S C 1.063 175.671 174.600 0.013 0.000 1.014 49 S CA 0.829 59.042 58.200 0.021 0.000 0.957 49 S CB -0.418 62.793 63.200 0.019 0.000 0.784 49 S HN 0.537 nan 8.310 nan 0.000 0.499 50 T N -2.463 112.097 114.554 0.009 0.000 2.906 50 T HA 0.553 4.905 4.350 0.002 0.000 0.295 50 T C -2.790 171.907 174.700 -0.005 0.000 1.075 50 T CA -2.001 60.100 62.100 0.001 0.000 1.005 50 T CB 1.831 70.699 68.868 -0.000 0.000 1.136 50 T HN -0.248 nan 8.240 nan 0.000 0.498 51 P HA -0.065 nan 4.420 nan 0.000 0.216 51 P C 0.668 177.955 177.300 -0.021 0.000 1.153 51 P CA 1.341 64.427 63.100 -0.023 0.000 0.858 51 P CB -0.118 31.564 31.700 -0.030 0.000 0.789 52 D N -0.313 120.077 120.400 -0.017 0.000 2.123 52 D HA -0.153 4.489 4.640 0.002 0.000 0.196 52 D C 2.050 178.343 176.300 -0.012 0.000 0.992 52 D CA 1.520 55.510 54.000 -0.016 0.000 0.833 52 D CB -0.773 40.019 40.800 -0.014 0.000 0.954 52 D HN 0.083 nan 8.370 nan 0.000 0.455 53 A N 0.470 123.287 122.820 -0.004 0.000 1.930 53 A HA -0.106 4.215 4.320 0.002 0.000 0.217 53 A C 2.348 179.936 177.584 0.006 0.000 1.175 53 A CA 0.940 52.979 52.037 0.003 0.000 0.627 53 A CB -0.710 18.297 19.000 0.011 0.000 0.815 53 A HN 0.147 nan 8.150 nan 0.000 0.443 54 V N -0.001 119.915 119.914 0.003 0.000 2.307 54 V HA -0.261 3.861 4.120 0.002 0.000 0.245 54 V C 2.620 178.708 176.094 -0.009 0.000 1.045 54 V CA 1.953 64.256 62.300 0.005 0.000 1.024 54 V CB -0.675 31.145 31.823 -0.005 0.000 0.651 54 V HN 0.497 nan 8.190 nan 0.000 0.449 55 M N 0.581 120.168 119.600 -0.022 0.000 2.296 55 M HA -0.008 4.474 4.480 0.002 0.000 0.265 55 M C 2.115 178.397 176.300 -0.030 0.000 1.064 55 M CA 1.791 57.072 55.300 -0.032 0.000 1.109 55 M CB -1.599 30.976 32.600 -0.042 0.000 1.396 55 M HN 0.447 nan 8.290 nan 0.000 0.430 56 G N -0.105 108.682 108.800 -0.023 0.000 2.838 56 G HA2 -0.085 3.876 3.960 0.002 0.000 0.210 56 G HA3 -0.085 3.876 3.960 0.002 0.000 0.210 56 G C 0.704 175.590 174.900 -0.023 0.000 1.153 56 G CA -0.250 44.836 45.100 -0.023 0.000 0.778 56 G HN 0.399 nan 8.290 nan 0.000 0.539 57 N N 1.676 120.366 118.700 -0.016 0.000 2.427 57 N HA 0.062 4.803 4.740 0.002 0.000 0.269 57 N C -1.100 174.379 175.510 -0.052 0.000 1.235 57 N CA -1.317 51.721 53.050 -0.019 0.000 0.934 57 N CB 1.929 40.426 38.487 0.016 0.000 1.121 57 N HN 0.015 nan 8.380 nan 0.000 0.480 58 P HA -0.126 nan 4.420 nan 0.000 0.218 58 P C 0.668 177.878 177.300 -0.150 0.000 1.149 58 P CA 1.317 64.364 63.100 -0.087 0.000 0.817 58 P CB 0.442 32.098 31.700 -0.073 0.000 0.785 59 K N -0.450 119.797 120.400 -0.254 0.000 2.155 59 K HA -0.013 4.308 4.320 0.002 0.000 0.203 59 K C 2.099 178.410 176.600 -0.481 0.000 1.052 59 K CA 0.680 56.642 56.287 -0.541 0.000 0.948 59 K CB -0.451 31.445 32.500 -1.006 0.000 0.728 59 K HN -0.021 nan 8.250 nan 0.000 0.448 60 V N 1.754 121.561 119.914 -0.179 0.000 2.307 60 V HA -0.255 3.867 4.120 0.002 0.000 0.245 60 V C 2.031 178.122 176.094 -0.006 0.000 1.045 60 V CA 1.713 64.029 62.300 0.027 0.000 1.024 60 V CB -0.284 31.562 31.823 0.039 0.000 0.651 60 V HN 0.270 nan 8.190 nan 0.000 0.449 61 K N 0.044 120.417 120.400 -0.045 0.000 2.026 61 K HA -0.132 4.190 4.320 0.002 0.000 0.208 61 K C 2.264 178.848 176.600 -0.026 0.000 1.048 61 K CA 1.544 57.808 56.287 -0.039 0.000 0.929 61 K CB -0.402 32.071 32.500 -0.046 0.000 0.713 61 K HN 0.474 nan 8.250 nan 0.000 0.439 62 A N 0.553 123.351 122.820 -0.037 0.000 1.930 62 A HA -0.189 4.132 4.320 0.002 0.000 0.217 62 A C 1.910 179.532 177.584 0.065 0.000 1.175 62 A CA 1.595 53.628 52.037 -0.008 0.000 0.627 62 A CB -0.633 18.343 19.000 -0.040 0.000 0.815 62 A HN 0.331 nan 8.150 nan 0.000 0.443 63 H N -0.127 118.931 119.070 -0.020 0.000 2.389 63 H HA 0.017 4.575 4.556 0.002 0.000 0.299 63 H C 2.157 177.530 175.328 0.075 0.000 1.081 63 H CA 1.459 57.558 56.048 0.085 0.000 1.345 63 H CB -0.595 29.308 29.762 0.235 0.000 1.393 63 H HN 0.326 nan 8.280 nan 0.000 0.520 64 G N 0.404 109.177 108.800 -0.045 0.000 2.440 64 G HA2 -0.315 3.647 3.960 0.002 0.000 0.218 64 G HA3 -0.315 3.647 3.960 0.002 0.000 0.218 64 G C 1.737 176.596 174.900 -0.069 0.000 1.154 64 G CA 0.837 45.880 45.100 -0.097 0.000 0.767 64 G HN 0.454 nan 8.290 nan 0.000 0.552 65 K N 0.425 120.809 120.400 -0.027 0.000 2.097 65 K HA -0.033 4.288 4.320 0.002 0.000 0.205 65 K C 2.396 179.014 176.600 0.030 0.000 1.050 65 K CA 1.392 57.682 56.287 0.004 0.000 0.938 65 K CB -0.149 32.357 32.500 0.009 0.000 0.718 65 K HN 0.270 nan 8.250 nan 0.000 0.442 66 K N 0.234 120.649 120.400 0.024 0.000 2.025 66 K HA -0.079 4.242 4.320 0.002 0.000 0.207 66 K C 1.884 178.510 176.600 0.044 0.000 1.049 66 K CA 1.209 57.532 56.287 0.059 0.000 0.933 66 K CB 0.025 32.597 32.500 0.120 0.000 0.714 66 K HN -0.040 nan 8.250 nan 0.000 0.438 67 V N 1.084 120.956 119.914 -0.069 0.000 2.295 67 V HA -0.241 3.880 4.120 0.002 0.000 0.246 67 V C 2.204 178.344 176.094 0.076 0.000 1.049 67 V CA 1.624 63.903 62.300 -0.036 0.000 1.024 67 V CB -0.349 31.378 31.823 -0.161 0.000 0.648 67 V HN 0.300 nan 8.190 nan 0.000 0.447 68 L N 0.498 121.762 121.223 0.068 0.000 2.217 68 L HA 0.040 4.382 4.340 0.002 0.000 0.211 68 L C 2.353 179.401 176.870 0.296 0.000 1.107 68 L CA 1.732 56.677 54.840 0.174 0.000 0.783 68 L CB -0.907 41.225 42.059 0.122 0.000 0.919 68 L HN 0.340 nan 8.230 nan 0.000 0.442 69 G N -1.141 107.782 108.800 0.206 0.000 2.421 69 G HA2 -0.284 3.678 3.960 0.002 0.000 0.216 69 G HA3 -0.284 3.678 3.960 0.002 0.000 0.216 69 G C 1.670 176.710 174.900 0.234 0.000 1.171 69 G CA 0.703 45.930 45.100 0.212 0.000 0.775 69 G HN 0.496 nan 8.290 nan 0.000 0.543 70 A N 0.187 123.141 122.820 0.223 0.000 1.933 70 A HA 0.065 4.387 4.320 0.002 0.000 0.218 70 A C 2.176 179.972 177.584 0.353 0.000 1.175 70 A CA 1.563 53.754 52.037 0.257 0.000 0.628 70 A CB -0.533 18.626 19.000 0.265 0.000 0.814 70 A HN 0.406 nan 8.150 nan 0.000 0.444 71 F N 0.559 120.614 119.950 0.174 0.000 2.102 71 F HA -0.138 4.391 4.527 0.002 0.000 0.298 71 F C 2.698 178.534 175.800 0.060 0.000 1.105 71 F CA 1.761 59.839 58.000 0.129 0.000 1.239 71 F CB -0.414 38.605 39.000 0.031 0.000 0.991 71 F HN 0.219 nan 8.300 nan 0.000 0.474 72 S N 0.140 116.059 115.700 0.365 0.000 2.353 72 S HA -0.232 4.239 4.470 0.002 0.000 0.222 72 S C 1.734 176.387 174.600 0.088 0.000 1.035 72 S CA 1.874 60.234 58.200 0.267 0.000 1.025 72 S CB -0.575 62.962 63.200 0.561 0.000 0.902 72 S HN 0.486 nan 8.310 nan 0.000 0.440 73 D N 0.449 120.923 120.400 0.122 0.000 2.218 73 D HA -0.032 4.609 4.640 0.002 0.000 0.204 73 D C 1.976 178.294 176.300 0.031 0.000 0.976 73 D CA 1.092 55.139 54.000 0.078 0.000 0.853 73 D CB -0.884 39.959 40.800 0.071 0.000 0.939 73 D HN 0.537 nan 8.370 nan 0.000 0.481 74 G N 0.718 109.474 108.800 -0.072 0.000 2.443 74 G HA2 -0.162 3.800 3.960 0.002 0.000 0.219 74 G HA3 -0.162 3.800 3.960 0.002 0.000 0.219 74 G C 1.625 176.410 174.900 -0.191 0.000 1.131 74 G CA -0.001 44.983 45.100 -0.194 0.000 0.775 74 G HN 0.274 nan 8.290 nan 0.000 0.547 75 L N 0.468 121.516 121.223 -0.292 0.000 2.549 75 L HA 0.089 4.430 4.340 0.002 0.000 0.229 75 L C 2.684 179.423 176.870 -0.219 0.000 1.158 75 L CA 0.505 55.140 54.840 -0.342 0.000 0.842 75 L CB -0.003 41.750 42.059 -0.510 0.000 0.952 75 L HN 0.314 nan 8.230 nan 0.000 0.452 76 A N -1.950 120.766 122.820 -0.173 0.000 2.348 76 A HA 0.091 4.412 4.320 0.002 0.000 0.224 76 A C 0.502 177.790 177.584 -0.493 0.000 1.227 76 A CA -0.025 51.843 52.037 -0.281 0.000 0.885 76 A CB -0.357 18.472 19.000 -0.284 0.000 0.933 76 A HN 0.445 nan 8.150 nan 0.000 0.506 77 H N -0.823 118.137 119.070 -0.183 0.000 2.562 77 H HA 0.353 4.911 4.556 0.002 0.000 0.249 77 H C 0.986 176.213 175.328 -0.168 0.000 1.195 77 H CA -0.316 55.625 56.048 -0.178 0.000 0.938 77 H CB 0.095 29.720 29.762 -0.229 0.000 1.891 77 H HN 0.248 nan 8.280 nan 0.000 0.595 78 L N -0.065 121.100 121.223 -0.097 0.000 2.187 78 L HA -0.154 4.187 4.340 0.002 0.000 0.213 78 L C 1.137 177.961 176.870 -0.076 0.000 1.100 78 L CA 1.173 55.950 54.840 -0.105 0.000 0.765 78 L CB 0.058 42.036 42.059 -0.136 0.000 0.904 78 L HN 0.396 nan 8.230 nan 0.000 0.437 79 D N -0.553 119.808 120.400 -0.066 0.000 2.355 79 D HA -0.057 4.584 4.640 0.002 0.000 0.218 79 D C 0.584 176.860 176.300 -0.041 0.000 1.004 79 D CA 0.702 54.672 54.000 -0.051 0.000 0.880 79 D CB 0.021 40.791 40.800 -0.050 0.000 0.911 79 D HN 0.164 nan 8.370 nan 0.000 0.528 80 N N 0.177 118.855 118.700 -0.037 0.000 2.651 80 N HA 0.110 4.852 4.740 0.002 0.000 0.277 80 N C 0.886 176.352 175.510 -0.073 0.000 1.787 80 N CA -0.057 52.965 53.050 -0.046 0.000 0.818 80 N CB 0.040 38.508 38.487 -0.032 0.000 1.316 80 N HN -0.109 nan 8.380 nan 0.000 0.503 81 L N 0.081 121.268 121.223 -0.059 0.000 2.012 81 L HA -0.127 4.214 4.340 0.002 0.000 0.210 81 L C 2.069 178.932 176.870 -0.012 0.000 1.073 81 L CA 1.124 55.947 54.840 -0.029 0.000 0.748 81 L CB -0.169 41.914 42.059 0.042 0.000 0.891 81 L HN 0.247 nan 8.230 nan 0.000 0.431 82 K N 0.236 120.606 120.400 -0.049 0.000 2.044 82 K HA -0.168 4.153 4.320 0.002 0.000 0.210 82 K C 2.042 178.615 176.600 -0.044 0.000 1.049 82 K CA 1.700 57.941 56.287 -0.077 0.000 0.927 82 K CB -0.684 31.676 32.500 -0.233 0.000 0.713 82 K HN 0.379 nan 8.250 nan 0.000 0.443 83 G N -0.932 107.820 108.800 -0.080 0.000 2.408 83 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 83 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 83 G C 1.446 176.251 174.900 -0.158 0.000 1.150 83 G CA 1.247 46.298 45.100 -0.082 0.000 0.776 83 G HN 0.275 nan 8.290 nan 0.000 0.542 84 T N 0.862 115.244 114.554 -0.287 0.000 2.746 84 T HA -0.052 4.299 4.350 0.002 0.000 0.267 84 T C 1.480 175.869 174.700 -0.517 0.000 1.039 84 T CA 0.796 62.565 62.100 -0.553 0.000 1.142 84 T CB -0.239 68.092 68.868 -0.895 0.000 0.866 84 T HN 0.215 nan 8.240 nan 0.000 0.444 85 F N 0.634 120.513 119.950 -0.119 0.000 2.641 85 F HA 0.550 5.078 4.527 0.003 0.000 0.302 85 F C 1.912 177.695 175.800 -0.028 0.000 1.098 85 F CA -1.117 56.831 58.000 -0.088 0.000 1.318 85 F CB -0.685 38.242 39.000 -0.121 0.000 1.035 85 F HN 0.081 nan 8.300 nan 0.000 0.551 86 A N 0.315 123.204 122.820 0.115 0.000 1.883 86 A HA -0.236 4.085 4.320 0.002 0.000 0.217 86 A C 2.426 180.076 177.584 0.110 0.000 1.186 86 A CA 2.604 54.716 52.037 0.125 0.000 0.624 86 A CB -1.265 17.787 19.000 0.088 0.000 0.822 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 T N -2.501 112.100 114.554 0.078 0.000 2.821 87 T HA -0.077 4.275 4.350 0.002 0.000 0.267 87 T C 1.686 176.448 174.700 0.103 0.000 1.046 87 T CA 1.399 63.540 62.100 0.069 0.000 1.139 87 T CB -0.342 68.551 68.868 0.042 0.000 0.871 87 T HN 0.066 nan 8.240 nan 0.000 0.454 88 L N 1.587 122.902 121.223 0.152 0.000 2.056 88 L HA 0.092 4.433 4.340 0.002 0.000 0.207 88 L C 2.993 180.012 176.870 0.248 0.000 1.078 88 L CA 1.384 56.359 54.840 0.226 0.000 0.749 88 L CB -1.558 40.658 42.059 0.261 0.000 0.901 88 L HN 0.425 nan 8.230 nan 0.000 0.433 89 S N -0.721 115.085 115.700 0.178 0.000 2.359 89 S HA -0.218 4.253 4.470 0.002 0.000 0.224 89 S C 1.881 176.545 174.600 0.106 0.000 1.035 89 S CA 1.572 59.891 58.200 0.198 0.000 1.018 89 S CB -0.056 63.277 63.200 0.222 0.000 0.876 89 S HN 0.517 nan 8.310 nan 0.000 0.448 90 E N 0.211 120.450 120.200 0.065 0.000 2.058 90 E HA -0.169 4.183 4.350 0.002 0.000 0.194 90 E C 2.124 178.693 176.600 -0.052 0.000 0.997 90 E CA 1.420 57.814 56.400 -0.011 0.000 0.801 90 E CB -0.310 29.405 29.700 0.025 0.000 0.746 90 E HN 0.450 nan 8.360 nan 0.000 0.450 91 L N 0.500 121.726 121.223 0.005 0.000 2.017 91 L HA -0.193 4.148 4.340 0.002 0.000 0.208 91 L C 2.024 178.818 176.870 -0.128 0.000 1.073 91 L CA 1.968 56.774 54.840 -0.057 0.000 0.745 91 L CB -0.347 41.693 42.059 -0.031 0.000 0.894 91 L HN 0.090 nan 8.230 nan 0.000 0.432 92 H N -1.953 117.096 119.070 -0.034 0.000 2.387 92 H HA -0.195 4.362 4.556 0.002 0.000 0.299 92 H C 2.374 177.623 175.328 -0.132 0.000 1.090 92 H CA 1.948 58.016 56.048 0.034 0.000 1.332 92 H CB -0.524 29.428 29.762 0.317 0.000 1.386 92 H HN 0.573 nan 8.280 nan 0.000 0.516 93 C N 0.278 119.341 119.300 -0.394 0.000 2.587 93 C HA -0.090 4.371 4.460 0.002 0.000 0.282 93 C C 2.303 177.060 174.990 -0.388 0.000 1.277 93 C CA 1.084 59.648 59.018 -0.757 0.000 1.702 93 C CB -0.479 26.468 27.740 -1.322 0.000 2.113 93 C HN 0.548 nan 8.230 nan 0.000 0.490 94 D N 0.165 120.384 120.400 -0.302 0.000 2.149 94 D HA -0.041 4.601 4.640 0.002 0.000 0.201 94 D C 2.160 178.270 176.300 -0.316 0.000 0.972 94 D CA 1.257 55.145 54.000 -0.187 0.000 0.835 94 D CB -0.227 40.539 40.800 -0.057 0.000 0.966 94 D HN 0.446 nan 8.370 nan 0.000 0.476 95 K N -0.493 119.693 120.400 -0.357 0.000 2.214 95 K HA 0.262 4.584 4.320 0.002 0.000 0.201 95 K C 1.967 178.239 176.600 -0.546 0.000 1.049 95 K CA 0.194 56.260 56.287 -0.369 0.000 0.978 95 K CB 0.253 32.638 32.500 -0.192 0.000 0.842 95 K HN 0.019 nan 8.250 nan 0.000 0.474 96 L N -0.116 120.823 121.223 -0.474 0.000 2.416 96 L HA 0.110 4.452 4.340 0.002 0.000 0.216 96 L C -0.358 176.404 176.870 -0.181 0.000 1.098 96 L CA -0.007 54.645 54.840 -0.313 0.000 0.840 96 L CB -0.275 41.611 42.059 -0.288 0.000 0.981 96 L HN 0.367 nan 8.230 nan 0.000 0.462 97 H N -0.609 118.471 119.070 0.017 0.000 2.748 97 H HA -0.100 4.457 4.556 0.002 0.000 0.322 97 H C -0.470 174.958 175.328 0.167 0.000 1.208 97 H CA 0.133 56.231 56.048 0.084 0.000 1.151 97 H CB -2.116 27.696 29.762 0.083 0.000 1.505 97 H HN 0.043 nan 8.280 nan 0.000 0.429 98 V N 1.442 121.444 119.914 0.148 0.000 2.364 98 V HA 0.056 4.177 4.120 0.002 0.000 0.272 98 V C 0.964 177.049 176.094 -0.014 0.000 1.036 98 V CA -0.676 61.566 62.300 -0.096 0.000 0.880 98 V CB 1.812 33.482 31.823 -0.255 0.000 0.991 98 V HN 0.310 nan 8.190 nan 0.000 0.460 99 D N 7.798 128.193 120.400 -0.008 0.000 2.472 99 D HA 0.072 4.714 4.640 0.002 0.000 0.248 99 D C -1.476 174.550 176.300 -0.457 0.000 1.174 99 D CA -1.602 52.337 54.000 -0.102 0.000 0.883 99 D CB 1.805 42.617 40.800 0.022 0.000 1.149 99 D HN 0.233 nan 8.370 nan 0.000 0.488 100 P HA -0.132 nan 4.420 nan 0.000 0.223 100 P C 0.960 177.945 177.300 -0.526 0.000 1.144 100 P CA 0.745 63.348 63.100 -0.828 0.000 0.783 100 P CB 0.274 31.668 31.700 -0.510 0.000 0.771 101 E N 0.617 120.632 120.200 -0.308 0.000 2.209 101 E HA -0.215 4.136 4.350 0.002 0.000 0.196 101 E C 1.512 178.002 176.600 -0.184 0.000 0.993 101 E CA 1.548 57.848 56.400 -0.167 0.000 0.819 101 E CB -1.114 28.540 29.700 -0.077 0.000 0.745 101 E HN 0.256 nan 8.360 nan 0.000 0.477 102 N N -1.032 117.491 118.700 -0.296 0.000 2.205 102 N HA -0.133 4.608 4.740 0.002 0.000 0.186 102 N C 1.034 176.443 175.510 -0.169 0.000 1.015 102 N CA 1.242 54.149 53.050 -0.237 0.000 0.862 102 N CB -0.188 38.129 38.487 -0.283 0.000 0.986 102 N HN 0.168 nan 8.380 nan 0.000 0.429 103 F N 0.916 120.811 119.950 -0.091 0.000 2.234 103 F HA 0.035 4.563 4.527 0.002 0.000 0.299 103 F C 2.139 177.896 175.800 -0.072 0.000 1.087 103 F CA 0.677 58.616 58.000 -0.101 0.000 1.340 103 F CB -0.479 38.436 39.000 -0.142 0.000 1.031 103 F HN -0.044 nan 8.300 nan 0.000 0.500 104 R N 0.157 120.704 120.500 0.077 0.000 2.075 104 R HA -0.065 4.277 4.340 0.002 0.000 0.232 104 R C 2.239 178.532 176.300 -0.012 0.000 1.126 104 R CA 1.107 57.227 56.100 0.033 0.000 0.963 104 R CB -0.693 29.610 30.300 0.005 0.000 0.858 104 R HN 0.280 nan 8.270 nan 0.000 0.435 105 L N 0.498 121.670 121.223 -0.085 0.000 2.042 105 L HA -0.208 4.133 4.340 0.002 0.000 0.210 105 L C 2.408 179.241 176.870 -0.062 0.000 1.076 105 L CA 0.848 55.574 54.840 -0.190 0.000 0.749 105 L CB -0.463 41.364 42.059 -0.387 0.000 0.893 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.229 121.447 121.223 -0.008 0.000 2.093 106 L HA -0.050 4.291 4.340 0.002 0.000 0.208 106 L C 2.352 179.227 176.870 0.009 0.000 1.085 106 L CA 2.013 56.864 54.840 0.019 0.000 0.755 106 L CB -1.070 41.015 42.059 0.043 0.000 0.904 106 L HN 0.128 nan 8.230 nan 0.000 0.435 107 G N -0.530 108.289 108.800 0.032 0.000 2.459 107 G HA2 -0.338 3.623 3.960 0.002 0.000 0.217 107 G HA3 -0.338 3.623 3.960 0.002 0.000 0.217 107 G C 1.465 176.403 174.900 0.063 0.000 1.183 107 G CA 0.927 46.058 45.100 0.051 0.000 0.776 107 G HN 0.453 nan 8.290 nan 0.000 0.552 108 N N 0.290 119.029 118.700 0.065 0.000 2.142 108 N HA -0.088 4.654 4.740 0.002 0.000 0.186 108 N C 2.386 177.948 175.510 0.087 0.000 1.023 108 N CA 1.109 54.211 53.050 0.087 0.000 0.852 108 N CB -0.596 37.945 38.487 0.089 0.000 0.998 108 N HN 0.187 nan 8.380 nan 0.000 0.424 109 V N 1.635 121.601 119.914 0.087 0.000 2.287 109 V HA -0.201 3.920 4.120 0.002 0.000 0.248 109 V C 2.404 178.503 176.094 0.008 0.000 1.053 109 V CA 1.168 63.511 62.300 0.071 0.000 1.027 109 V CB -0.592 31.280 31.823 0.083 0.000 0.646 109 V HN 0.214 nan 8.190 nan 0.000 0.447 110 L N 0.024 121.236 121.223 -0.017 0.000 2.042 110 L HA -0.128 4.214 4.340 0.002 0.000 0.210 110 L C 2.331 179.163 176.870 -0.065 0.000 1.076 110 L CA 1.861 56.661 54.840 -0.067 0.000 0.749 110 L CB -0.565 41.416 42.059 -0.129 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.266 118.649 119.914 0.000 0.000 2.407 111 V HA -0.329 3.792 4.120 0.002 0.000 0.248 111 V C 2.601 178.629 176.094 -0.110 0.000 1.055 111 V CA 1.829 64.135 62.300 0.011 0.000 1.049 111 V CB -0.683 31.250 31.823 0.183 0.000 0.662 111 V HN 0.653 nan 8.190 nan 0.000 0.455 112 C N -0.931 118.350 119.300 -0.033 0.000 2.435 112 C HA -0.058 4.403 4.460 0.002 0.000 0.279 112 C C 2.712 177.665 174.990 -0.062 0.000 1.321 112 C CA 0.607 59.608 59.018 -0.028 0.000 1.752 112 C CB -0.662 27.092 27.740 0.023 0.000 1.959 112 C HN 0.442 nan 8.230 nan 0.000 0.500 113 V N 0.807 120.674 119.914 -0.078 0.000 2.453 113 V HA -0.165 3.956 4.120 0.002 0.000 0.247 113 V C 2.304 178.357 176.094 -0.070 0.000 1.048 113 V CA 1.602 63.871 62.300 -0.051 0.000 1.049 113 V CB -0.527 31.246 31.823 -0.082 0.000 0.672 113 V HN 0.544 nan 8.190 nan 0.000 0.457 114 L N 0.124 121.197 121.223 -0.250 0.000 2.083 114 L HA -0.175 4.166 4.340 0.002 0.000 0.209 114 L C 2.701 179.309 176.870 -0.437 0.000 1.083 114 L CA 1.601 56.235 54.840 -0.342 0.000 0.752 114 L CB -0.741 40.965 42.059 -0.589 0.000 0.899 114 L HN 0.369 nan 8.230 nan 0.000 0.433 115 A N -0.707 121.719 122.820 -0.657 0.000 1.898 115 A HA -0.285 4.037 4.320 0.002 0.000 0.216 115 A C 2.100 179.659 177.584 -0.042 0.000 1.181 115 A CA 1.792 53.620 52.037 -0.349 0.000 0.620 115 A CB -0.874 18.031 19.000 -0.159 0.000 0.819 115 A HN 0.541 nan 8.150 nan 0.000 0.442 116 H N -1.547 117.453 119.070 -0.116 0.000 2.352 116 H HA -0.185 4.372 4.556 0.002 0.000 0.299 116 H C 2.126 177.357 175.328 -0.162 0.000 1.097 116 H CA 2.142 58.125 56.048 -0.108 0.000 1.311 116 H CB -0.143 29.556 29.762 -0.105 0.000 1.377 116 H HN 0.635 nan 8.280 nan 0.000 0.504 117 H N -1.428 117.624 119.070 -0.030 0.000 2.333 117 H HA -0.088 4.469 4.556 0.002 0.000 0.302 117 H C 1.282 176.376 175.328 -0.389 0.000 1.075 117 H CA 1.518 57.405 56.048 -0.267 0.000 1.348 117 H CB 0.089 29.512 29.762 -0.564 0.000 1.393 117 H HN 0.405 nan 8.280 nan 0.000 0.509 118 F N 0.027 120.023 119.950 0.077 0.000 2.749 118 F HA 0.170 4.698 4.527 0.002 0.000 0.300 118 F C 1.964 177.808 175.800 0.073 0.000 1.103 118 F CA 0.520 58.564 58.000 0.073 0.000 1.342 118 F CB 0.057 39.118 39.000 0.103 0.000 1.098 118 F HN 0.234 nan 8.300 nan 0.000 0.586 119 G N 1.318 110.229 108.800 0.185 0.000 2.690 119 G HA2 -0.429 3.532 3.960 0.002 0.000 0.334 119 G HA3 -0.429 3.532 3.960 0.002 0.000 0.334 119 G C 1.603 176.609 174.900 0.176 0.000 1.250 119 G CA 0.833 46.007 45.100 0.123 0.000 0.994 119 G HN 0.199 nan 8.290 nan 0.000 0.549 120 K N 0.938 121.413 120.400 0.125 0.000 2.160 120 K HA -0.116 4.206 4.320 0.002 0.000 0.206 120 K C 2.311 178.988 176.600 0.128 0.000 1.047 120 K CA 1.703 58.053 56.287 0.107 0.000 0.930 120 K CB -0.295 32.250 32.500 0.075 0.000 0.720 120 K HN 0.720 nan 8.250 nan 0.000 0.450 121 E N -0.199 120.104 120.200 0.172 0.000 2.268 121 E HA -0.102 4.249 4.350 0.002 0.000 0.195 121 E C -0.002 176.695 176.600 0.161 0.000 0.995 121 E CA 0.065 56.554 56.400 0.147 0.000 0.836 121 E CB 0.037 29.838 29.700 0.168 0.000 0.763 121 E HN 0.078 nan 8.360 nan 0.000 0.491 122 F N 2.450 122.446 119.950 0.078 0.000 2.669 122 F HA 0.061 4.589 4.527 0.002 0.000 0.353 122 F C 0.338 176.171 175.800 0.055 0.000 1.192 122 F CA -0.300 57.734 58.000 0.057 0.000 1.317 122 F CB -0.509 38.550 39.000 0.098 0.000 1.652 122 F HN -0.204 nan 8.300 nan 0.000 0.608 123 T N 0.881 115.384 114.554 -0.085 0.000 2.802 123 T HA 0.136 4.488 4.350 0.002 0.000 0.305 123 T C -1.507 173.093 174.700 -0.167 0.000 1.053 123 T CA -1.312 60.741 62.100 -0.078 0.000 1.058 123 T CB 0.905 69.741 68.868 -0.053 0.000 0.988 123 T HN 0.134 nan 8.240 nan 0.000 0.539 124 P HA -0.033 nan 4.420 nan 0.000 0.215 124 P C -1.456 175.786 177.300 -0.097 0.000 1.157 124 P CA 1.322 64.378 63.100 -0.072 0.000 0.874 124 P CB -1.262 30.425 31.700 -0.022 0.000 0.790 125 P HA -0.090 nan 4.420 nan 0.000 0.217 125 P C 1.633 178.869 177.300 -0.107 0.000 1.150 125 P CA 0.985 64.040 63.100 -0.075 0.000 0.832 125 P CB -0.447 31.220 31.700 -0.055 0.000 0.787 126 V N 0.003 119.814 119.914 -0.171 0.000 2.427 126 V HA -0.258 3.863 4.120 0.002 0.000 0.248 126 V C 2.733 178.649 176.094 -0.296 0.000 1.051 126 V CA 1.857 64.036 62.300 -0.202 0.000 1.048 126 V CB -1.233 30.438 31.823 -0.253 0.000 0.666 126 V HN 0.190 nan 8.190 nan 0.000 0.456 127 Q N 0.259 119.733 119.800 -0.543 0.000 2.061 127 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 127 Q C 2.263 178.253 176.000 -0.016 0.000 0.984 127 Q CA 2.203 57.781 55.803 -0.376 0.000 0.846 127 Q CB -0.321 28.286 28.738 -0.218 0.000 0.902 127 Q HN 0.605 nan 8.270 nan 0.000 0.421 128 A N 0.795 123.594 122.820 -0.035 0.000 1.908 128 A HA -0.155 4.166 4.320 0.002 0.000 0.218 128 A C 2.292 179.885 177.584 0.015 0.000 1.181 128 A CA 1.848 53.890 52.037 0.009 0.000 0.627 128 A CB -1.025 17.970 19.000 -0.009 0.000 0.818 128 A HN 0.596 nan 8.150 nan 0.000 0.445 129 A N -1.734 121.077 122.820 -0.014 0.000 1.898 129 A HA -0.062 4.260 4.320 0.002 0.000 0.216 129 A C 2.088 179.628 177.584 -0.074 0.000 1.181 129 A CA 1.502 53.499 52.037 -0.065 0.000 0.620 129 A CB -0.750 18.181 19.000 -0.114 0.000 0.819 129 A HN 0.579 nan 8.150 nan 0.000 0.442 130 Y N 0.195 120.517 120.300 0.037 0.000 2.242 130 Y HA -0.186 4.365 4.550 0.002 0.000 0.291 130 Y C 2.828 178.807 175.900 0.131 0.000 1.137 130 Y CA 1.681 59.860 58.100 0.132 0.000 1.181 130 Y CB -0.021 38.603 38.460 0.274 0.000 0.989 130 Y HN 0.317 nan 8.280 nan 0.000 0.527 131 Q N 0.492 120.433 119.800 0.234 0.000 2.124 131 Q HA -0.192 4.150 4.340 0.002 0.000 0.202 131 Q C 1.980 178.044 176.000 0.107 0.000 0.977 131 Q CA 1.383 57.288 55.803 0.168 0.000 0.850 131 Q CB -0.268 28.546 28.738 0.128 0.000 0.901 131 Q HN 0.526 nan 8.270 nan 0.000 0.429 132 K N 0.035 120.472 120.400 0.060 0.000 2.057 132 K HA -0.061 4.261 4.320 0.002 0.000 0.206 132 K C 2.236 178.841 176.600 0.007 0.000 1.050 132 K CA 1.035 57.337 56.287 0.025 0.000 0.935 132 K CB -0.049 32.447 32.500 -0.007 0.000 0.715 132 K HN -0.008 nan 8.250 nan 0.000 0.439 133 V N 1.116 121.019 119.914 -0.019 0.000 2.295 133 V HA -0.216 3.905 4.120 0.002 0.000 0.246 133 V C 2.290 178.412 176.094 0.046 0.000 1.049 133 V CA 1.475 63.745 62.300 -0.051 0.000 1.024 133 V CB -0.296 31.435 31.823 -0.153 0.000 0.648 133 V HN 0.085 nan 8.190 nan 0.000 0.447 134 V N 0.016 120.029 119.914 0.165 0.000 2.407 134 V HA -0.237 3.885 4.120 0.002 0.000 0.248 134 V C 2.632 178.796 176.094 0.117 0.000 1.055 134 V CA 2.002 64.434 62.300 0.220 0.000 1.049 134 V CB -0.775 31.192 31.823 0.240 0.000 0.662 134 V HN 0.565 nan 8.190 nan 0.000 0.455 135 A N 0.068 122.938 122.820 0.083 0.000 1.898 135 A HA -0.039 4.283 4.320 0.002 0.000 0.216 135 A C 2.406 180.004 177.584 0.024 0.000 1.181 135 A CA 1.742 53.811 52.037 0.053 0.000 0.620 135 A CB -1.162 17.867 19.000 0.049 0.000 0.819 135 A HN 0.519 nan 8.150 nan 0.000 0.442 136 G N -0.384 108.422 108.800 0.010 0.000 2.446 136 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 136 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 136 G C 1.518 176.396 174.900 -0.037 0.000 1.168 136 G CA 1.345 46.436 45.100 -0.015 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.551 137 V N 1.491 121.368 119.914 -0.060 0.000 2.343 137 V HA -0.114 4.008 4.120 0.002 0.000 0.247 137 V C 3.319 179.281 176.094 -0.221 0.000 1.051 137 V CA 1.983 64.186 62.300 -0.163 0.000 1.036 137 V CB -0.791 30.917 31.823 -0.191 0.000 0.654 137 V HN 0.492 nan 8.190 nan 0.000 0.451 138 A N 0.186 122.948 122.820 -0.096 0.000 1.902 138 A HA -0.276 4.045 4.320 0.002 0.000 0.217 138 A C 2.056 179.619 177.584 -0.035 0.000 1.181 138 A CA 2.317 54.322 52.037 -0.054 0.000 0.623 138 A CB -0.839 18.205 19.000 0.073 0.000 0.818 138 A HN 0.687 nan 8.150 nan 0.000 0.443 139 N N -0.126 118.566 118.700 -0.012 0.000 2.142 139 N HA -0.063 4.678 4.740 0.002 0.000 0.186 139 N C 1.965 177.493 175.510 0.029 0.000 1.023 139 N CA 0.937 53.999 53.050 0.019 0.000 0.852 139 N CB -0.227 38.272 38.487 0.020 0.000 0.998 139 N HN 0.499 nan 8.380 nan 0.000 0.424 140 A N 1.145 123.957 122.820 -0.014 0.000 1.933 140 A HA -0.072 4.249 4.320 0.002 0.000 0.218 140 A C 2.093 179.690 177.584 0.021 0.000 1.175 140 A CA 0.971 53.025 52.037 0.028 0.000 0.628 140 A CB -0.620 18.432 19.000 0.086 0.000 0.814 140 A HN 0.201 nan 8.150 nan 0.000 0.444 141 L N -1.134 119.971 121.223 -0.197 0.000 2.201 141 L HA -0.112 4.229 4.340 0.002 0.000 0.212 141 L C 2.677 179.562 176.870 0.026 0.000 1.105 141 L CA 0.849 55.484 54.840 -0.341 0.000 0.775 141 L CB -0.194 41.194 42.059 -1.119 0.000 0.913 141 L HN 0.446 nan 8.230 nan 0.000 0.440 142 A N -2.126 120.751 122.820 0.095 0.000 2.238 142 A HA -0.119 4.203 4.320 0.002 0.000 0.210 142 A C 2.052 179.795 177.584 0.265 0.000 1.179 142 A CA 0.080 52.182 52.037 0.108 0.000 0.827 142 A CB -0.669 18.312 19.000 -0.032 0.000 0.856 142 A HN 0.443 nan 8.150 nan 0.000 0.488 143 H N 0.444 119.613 119.070 0.164 0.000 2.421 143 H HA -0.007 4.551 4.556 0.002 0.000 0.298 143 H C 0.570 176.014 175.328 0.194 0.000 1.087 143 H CA 1.310 57.444 56.048 0.144 0.000 1.330 143 H CB 0.241 30.059 29.762 0.094 0.000 1.388 143 H HN 0.185 nan 8.280 nan 0.000 0.526 144 K N 0.726 121.213 120.400 0.144 0.000 2.417 144 K HA 0.016 4.337 4.320 0.002 0.000 0.196 144 K C -0.483 176.203 176.600 0.143 0.000 1.023 144 K CA -0.222 56.101 56.287 0.061 0.000 1.122 144 K CB -0.323 32.236 32.500 0.098 0.000 0.850 144 K HN 0.222 nan 8.250 nan 0.000 0.521 145 Y N 1.735 122.047 120.300 0.018 0.000 2.411 145 Y HA 0.035 4.587 4.550 0.003 0.000 0.333 145 Y C 1.123 177.013 175.900 -0.016 0.000 1.186 145 Y CA 0.078 58.156 58.100 -0.037 0.000 1.381 145 Y CB 0.423 38.878 38.460 -0.009 0.000 1.273 145 Y HN 0.290 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.558 4.556 0.002 0.000 0.296 146 H CA 0.000 56.083 56.048 0.057 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496