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 1hgc_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 0.000 175.964 176.094 -0.216 0.000 1.182 1 V CA 0.000 62.145 62.300 -0.258 0.000 1.235 1 V CB 0.000 31.721 31.823 -0.170 0.000 1.184 2 H N 1.934 120.976 119.070 -0.046 0.000 2.746 2 H HA 0.722 5.388 4.556 0.183 0.000 0.269 2 H C -0.774 174.526 175.328 -0.046 0.000 1.248 2 H CA -0.410 55.612 56.048 -0.042 0.000 1.258 2 H CB 1.093 30.836 29.762 -0.032 0.000 1.441 2 H HN 0.473 nan 8.280 nan 0.000 0.508 3 L N 1.542 122.793 121.223 0.046 0.000 2.334 3 L HA 0.229 4.678 4.340 0.181 0.000 0.275 3 L C 1.117 177.988 176.870 0.001 0.000 1.036 3 L CA -0.146 54.690 54.840 -0.006 0.000 0.807 3 L CB 1.679 43.704 42.059 -0.057 0.000 1.231 3 L HN 0.399 nan 8.230 nan 0.000 0.438 4 T N 3.732 118.279 114.554 -0.012 0.000 2.698 4 T HA 0.166 4.625 4.350 0.181 0.000 0.295 4 T C -1.822 172.862 174.700 -0.025 0.000 1.007 4 T CA -0.462 61.628 62.100 -0.016 0.000 0.980 4 T CB 0.637 69.495 68.868 -0.017 0.000 1.036 4 T HN 0.544 nan 8.240 nan 0.000 0.526 5 P HA 0.204 nan 4.420 nan 0.000 0.252 5 P C 0.651 177.934 177.300 -0.028 0.000 1.218 5 P CA 0.478 63.562 63.100 -0.028 0.000 0.807 5 P CB 0.447 32.133 31.700 -0.023 0.000 1.072 6 E N 0.388 120.573 120.200 -0.026 0.000 2.318 6 E HA -0.023 4.436 4.350 0.181 0.000 0.193 6 E C 1.934 178.515 176.600 -0.032 0.000 0.998 6 E CA 0.668 57.053 56.400 -0.024 0.000 0.859 6 E CB -0.306 29.383 29.700 -0.019 0.000 0.812 6 E HN 0.275 nan 8.360 nan 0.000 0.492 7 E N 0.516 120.693 120.200 -0.039 0.000 2.028 7 E HA -0.145 4.313 4.350 0.181 0.000 0.191 7 E C 1.741 178.293 176.600 -0.081 0.000 0.988 7 E CA 1.262 57.629 56.400 -0.056 0.000 0.799 7 E CB 0.066 29.733 29.700 -0.055 0.000 0.755 7 E HN 0.149 nan 8.360 nan 0.000 0.447 8 K N 0.472 120.827 120.400 -0.076 0.000 2.211 8 K HA -0.085 4.344 4.320 0.181 0.000 0.203 8 K C 2.239 178.796 176.600 -0.072 0.000 1.050 8 K CA 1.455 57.685 56.287 -0.095 0.000 0.945 8 K CB -0.253 32.196 32.500 -0.084 0.000 0.732 8 K HN 0.048 nan 8.250 nan 0.000 0.451 9 S N 1.226 116.898 115.700 -0.047 0.000 2.406 9 S HA 0.003 4.582 4.470 0.181 0.000 0.228 9 S C 2.297 176.890 174.600 -0.012 0.000 1.020 9 S CA 0.625 58.809 58.200 -0.026 0.000 0.965 9 S CB -0.094 63.096 63.200 -0.018 0.000 0.798 9 S HN 0.394 nan 8.310 nan 0.000 0.488 10 A N 1.201 124.009 122.820 -0.020 0.000 1.898 10 A HA 0.203 4.631 4.320 0.181 0.000 0.214 10 A C 2.373 179.982 177.584 0.042 0.000 1.183 10 A CA 1.225 53.265 52.037 0.005 0.000 0.622 10 A CB -1.027 17.968 19.000 -0.009 0.000 0.824 10 A HN 0.428 nan 8.150 nan 0.000 0.444 11 V N -0.561 119.320 119.914 -0.054 0.000 2.233 11 V HA -0.256 3.973 4.120 0.181 0.000 0.247 11 V C 2.770 178.922 176.094 0.096 0.000 1.050 11 V CA 2.634 64.822 62.300 -0.187 0.000 1.010 11 V CB -1.059 30.502 31.823 -0.436 0.000 0.637 11 V HN 0.580 nan 8.190 nan 0.000 0.444 12 T N -0.466 114.112 114.554 0.039 0.000 2.788 12 T HA -0.138 4.321 4.350 0.181 0.000 0.268 12 T C 1.931 176.723 174.700 0.153 0.000 1.044 12 T CA 1.524 63.691 62.100 0.111 0.000 1.139 12 T CB -0.297 68.583 68.868 0.020 0.000 0.867 12 T HN 0.572 nan 8.240 nan 0.000 0.454 13 A N 0.821 123.699 122.820 0.096 0.000 1.877 13 A HA 0.016 4.445 4.320 0.181 0.000 0.216 13 A C 2.242 179.857 177.584 0.053 0.000 1.186 13 A CA 1.419 53.493 52.037 0.063 0.000 0.620 13 A CB -0.855 18.163 19.000 0.030 0.000 0.822 13 A HN 0.503 nan 8.150 nan 0.000 0.443 14 L N -1.456 119.805 121.223 0.064 0.000 2.005 14 L HA -0.131 4.318 4.340 0.181 0.000 0.207 14 L C 2.408 179.272 176.870 -0.010 0.000 1.072 14 L CA 1.654 56.437 54.840 -0.095 0.000 0.744 14 L CB -0.374 41.632 42.059 -0.088 0.000 0.895 14 L HN 0.703 nan 8.230 nan 0.000 0.433 15 W N 0.663 122.011 121.300 0.080 0.000 2.336 15 W HA -0.215 4.546 4.660 0.169 0.000 0.277 15 W C 1.746 178.315 176.519 0.083 0.000 1.211 15 W CA 1.279 58.710 57.345 0.143 0.000 1.187 15 W CB -0.241 29.343 29.460 0.206 0.000 1.132 15 W HN 0.426 nan 8.180 nan 0.000 0.562 16 G N 0.179 109.037 108.800 0.097 0.000 2.511 16 G HA2 -0.213 3.856 3.960 0.181 0.000 0.217 16 G HA3 -0.213 3.856 3.960 0.181 0.000 0.217 16 G C 1.464 176.340 174.900 -0.040 0.000 1.133 16 G CA 0.445 45.565 45.100 0.032 0.000 0.792 16 G HN 0.249 nan 8.290 nan 0.000 0.539 17 K N 0.303 120.669 120.400 -0.056 0.000 2.367 17 K HA 0.198 4.626 4.320 0.181 0.000 0.194 17 K C 0.805 177.416 176.600 0.019 0.000 1.027 17 K CA -0.135 56.157 56.287 0.009 0.000 1.075 17 K CB 0.872 33.413 32.500 0.068 0.000 0.845 17 K HN 0.289 nan 8.250 nan 0.000 0.529 18 V N 1.032 120.843 119.914 -0.171 0.000 2.649 18 V HA 0.231 4.460 4.120 0.181 0.000 0.292 18 V C -0.332 175.563 176.094 -0.333 0.000 1.055 18 V CA -0.870 61.239 62.300 -0.319 0.000 1.023 18 V CB 1.134 32.564 31.823 -0.655 0.000 0.992 18 V HN 0.083 nan 8.190 nan 0.000 0.480 19 N N 4.199 122.729 118.700 -0.282 0.000 2.469 19 N HA 0.228 5.076 4.740 0.181 0.000 0.239 19 N C 0.553 175.947 175.510 -0.193 0.000 1.053 19 N CA -0.060 52.888 53.050 -0.170 0.000 0.937 19 N CB 1.173 39.612 38.487 -0.080 0.000 1.163 19 N HN 0.590 nan 8.380 nan 0.000 0.509 20 V N 2.919 122.737 119.914 -0.160 0.000 2.427 20 V HA -0.190 4.039 4.120 0.181 0.000 0.248 20 V C 1.339 177.409 176.094 -0.040 0.000 1.051 20 V CA 1.529 63.772 62.300 -0.095 0.000 1.048 20 V CB -0.414 31.410 31.823 0.002 0.000 0.666 20 V HN 0.566 nan 8.190 nan 0.000 0.456 21 D N 0.390 120.771 120.400 -0.030 0.000 2.104 21 D HA -0.221 4.528 4.640 0.181 0.000 0.194 21 D C 2.194 178.482 176.300 -0.019 0.000 0.994 21 D CA 1.910 55.903 54.000 -0.012 0.000 0.830 21 D CB -0.173 40.622 40.800 -0.008 0.000 0.959 21 D HN 0.761 nan 8.370 nan 0.000 0.452 22 E N 0.096 120.277 120.200 -0.033 0.000 2.318 22 E HA -0.017 4.442 4.350 0.181 0.000 0.193 22 E C 1.722 178.298 176.600 -0.039 0.000 0.998 22 E CA 0.254 56.639 56.400 -0.025 0.000 0.859 22 E CB 0.150 29.843 29.700 -0.011 0.000 0.812 22 E HN -0.001 nan 8.360 nan 0.000 0.492 23 V N 1.094 120.956 119.914 -0.087 0.000 2.453 23 V HA -0.072 4.156 4.120 0.181 0.000 0.247 23 V C 2.364 178.417 176.094 -0.069 0.000 1.048 23 V CA 1.811 64.037 62.300 -0.123 0.000 1.049 23 V CB -0.438 31.229 31.823 -0.259 0.000 0.672 23 V HN 0.552 nan 8.190 nan 0.000 0.457 24 G N 0.200 108.976 108.800 -0.040 0.000 2.421 24 G HA2 -0.179 3.890 3.960 0.181 0.000 0.216 24 G HA3 -0.179 3.890 3.960 0.181 0.000 0.216 24 G C 1.649 176.546 174.900 -0.005 0.000 1.171 24 G CA 0.955 46.051 45.100 -0.007 0.000 0.775 24 G HN 0.565 nan 8.290 nan 0.000 0.543 25 G N 0.439 109.236 108.800 -0.004 0.000 2.418 25 G HA2 -0.170 3.899 3.960 0.181 0.000 0.217 25 G HA3 -0.170 3.899 3.960 0.181 0.000 0.217 25 G C 1.606 176.500 174.900 -0.010 0.000 1.158 25 G CA 1.329 46.430 45.100 0.002 0.000 0.771 25 G HN 0.513 nan 8.290 nan 0.000 0.545 26 E N 0.515 120.704 120.200 -0.019 0.000 2.047 26 E HA 0.053 4.511 4.350 0.181 0.000 0.191 26 E C 2.716 179.294 176.600 -0.036 0.000 0.987 26 E CA 1.358 57.742 56.400 -0.026 0.000 0.799 26 E CB -0.354 29.335 29.700 -0.018 0.000 0.752 26 E HN 0.308 nan 8.360 nan 0.000 0.449 27 A N 0.209 123.007 122.820 -0.037 0.000 1.929 27 A HA -0.082 4.347 4.320 0.181 0.000 0.216 27 A C 2.126 179.699 177.584 -0.018 0.000 1.176 27 A CA 1.196 53.212 52.037 -0.036 0.000 0.628 27 A CB -0.640 18.331 19.000 -0.049 0.000 0.816 27 A HN 0.365 nan 8.150 nan 0.000 0.444 28 L N 0.084 121.302 121.223 -0.009 0.000 2.027 28 L HA 0.019 4.468 4.340 0.181 0.000 0.206 28 L C 2.444 179.285 176.870 -0.048 0.000 1.074 28 L CA 2.312 57.148 54.840 -0.007 0.000 0.745 28 L CB -1.077 40.997 42.059 0.025 0.000 0.898 28 L HN 0.303 nan 8.230 nan 0.000 0.433 29 G N -0.856 107.918 108.800 -0.042 0.000 2.446 29 G HA2 -0.299 3.769 3.960 0.181 0.000 0.217 29 G HA3 -0.299 3.769 3.960 0.181 0.000 0.217 29 G C 1.778 176.637 174.900 -0.068 0.000 1.168 29 G CA 0.880 45.948 45.100 -0.054 0.000 0.771 29 G HN 0.374 nan 8.290 nan 0.000 0.551 30 R N -0.612 119.848 120.500 -0.067 0.000 2.127 30 R HA -0.010 4.438 4.340 0.181 0.000 0.238 30 R C 2.501 178.745 176.300 -0.093 0.000 1.134 30 R CA 1.047 57.092 56.100 -0.091 0.000 0.975 30 R CB -0.415 29.831 30.300 -0.091 0.000 0.865 30 R HN 0.391 nan 8.270 nan 0.000 0.447 31 L N 0.550 121.751 121.223 -0.038 0.000 2.017 31 L HA -0.169 4.280 4.340 0.181 0.000 0.208 31 L C 1.771 178.614 176.870 -0.046 0.000 1.073 31 L CA 1.670 56.526 54.840 0.025 0.000 0.745 31 L CB -0.331 41.765 42.059 0.062 0.000 0.894 31 L HN 0.070 nan 8.230 nan 0.000 0.432 32 L N -1.323 119.856 121.223 -0.073 0.000 2.141 32 L HA -0.131 4.317 4.340 0.181 0.000 0.209 32 L C 2.357 179.159 176.870 -0.114 0.000 1.094 32 L CA 1.209 56.000 54.840 -0.082 0.000 0.763 32 L CB -0.831 41.170 42.059 -0.097 0.000 0.908 32 L HN 0.118 nan 8.230 nan 0.000 0.437 33 V N -1.766 118.066 119.914 -0.136 0.000 2.379 33 V HA -0.148 4.080 4.120 0.181 0.000 0.243 33 V C 2.243 178.192 176.094 -0.242 0.000 1.035 33 V CA 1.198 63.407 62.300 -0.152 0.000 1.035 33 V CB -0.025 31.721 31.823 -0.129 0.000 0.673 33 V HN 0.195 nan 8.190 nan 0.000 0.457 34 V N -1.510 118.177 119.914 -0.379 0.000 2.591 34 V HA -0.071 4.157 4.120 0.181 0.000 0.249 34 V C 0.648 176.154 176.094 -0.979 0.000 1.053 34 V CA 1.152 63.052 62.300 -0.667 0.000 1.068 34 V CB -0.590 30.722 31.823 -0.852 0.000 0.689 34 V HN 0.608 nan 8.190 nan 0.000 0.462 35 Y N 0.197 120.219 120.300 -0.464 0.000 2.748 35 Y HA 0.402 4.900 4.550 -0.086 0.000 0.359 35 Y C -1.793 173.597 175.900 -0.851 0.000 1.030 35 Y CA -3.094 54.350 58.100 -1.093 0.000 1.169 35 Y CB 0.451 38.231 38.460 -1.133 0.000 1.127 35 Y HN 0.110 nan 8.280 nan 0.000 0.644 36 P HA -0.179 nan 4.420 nan 0.000 0.221 36 P C 1.170 178.483 177.300 0.021 0.000 1.145 36 P CA 1.497 64.534 63.100 -0.104 0.000 0.795 36 P CB -0.038 31.662 31.700 -0.000 0.000 0.775 37 W N 1.071 122.432 121.300 0.101 0.000 2.421 37 W HA -0.085 4.770 4.660 0.325 0.000 0.270 37 W C 1.624 178.190 176.519 0.078 0.000 1.233 37 W CA 1.555 58.937 57.345 0.063 0.000 1.226 37 W CB -2.521 26.973 29.460 0.056 0.000 1.121 37 W HN -0.044 nan 8.180 nan 0.000 0.579 38 T N -1.465 113.084 114.554 -0.008 0.000 3.051 38 T HA -0.143 4.315 4.350 0.181 0.000 0.269 38 T C 1.465 176.360 174.700 0.324 0.000 1.127 38 T CA 1.379 63.604 62.100 0.209 0.000 1.107 38 T CB -0.511 68.413 68.868 0.093 0.000 0.898 38 T HN 0.482 nan 8.240 nan 0.000 0.517 39 Q N 1.041 120.946 119.800 0.175 0.000 2.364 39 Q HA -0.038 4.411 4.340 0.181 0.000 0.207 39 Q C 2.473 178.521 176.000 0.079 0.000 0.970 39 Q CA 0.851 56.773 55.803 0.198 0.000 0.888 39 Q CB -0.287 28.512 28.738 0.101 0.000 0.951 39 Q HN 0.773 nan 8.270 nan 0.000 0.469 40 R N 0.006 120.442 120.500 -0.107 0.000 2.170 40 R HA -0.162 4.287 4.340 0.181 0.000 0.242 40 R C 1.022 176.994 176.300 -0.547 0.000 1.145 40 R CA 1.583 57.459 56.100 -0.374 0.000 0.984 40 R CB -0.579 29.396 30.300 -0.542 0.000 0.869 40 R HN 0.199 nan 8.270 nan 0.000 0.455 41 F N -0.259 119.533 119.950 -0.264 0.000 2.789 41 F HA 0.224 4.846 4.527 0.159 0.000 0.300 41 F C 0.422 175.675 175.800 -0.912 0.000 1.132 41 F CA 0.026 57.639 58.000 -0.644 0.000 1.404 41 F CB 0.268 38.697 39.000 -0.952 0.000 1.114 41 F HN -0.118 nan 8.300 nan 0.000 0.584 42 F N -0.114 119.744 119.950 -0.152 0.000 2.818 42 F HA 0.253 4.878 4.527 0.163 0.000 0.369 42 F C 1.201 176.925 175.800 -0.126 0.000 1.327 42 F CA -0.944 56.833 58.000 -0.372 0.000 1.211 42 F CB -0.567 37.998 39.000 -0.724 0.000 1.036 42 F HN -0.018 nan 8.300 nan 0.000 0.510 43 E N -0.212 120.028 120.200 0.067 0.000 2.153 43 E HA -0.173 4.285 4.350 0.181 0.000 0.194 43 E C 1.997 178.693 176.600 0.160 0.000 0.988 43 E CA 1.538 57.995 56.400 0.094 0.000 0.811 43 E CB -0.192 29.530 29.700 0.037 0.000 0.746 43 E HN 0.426 nan 8.360 nan 0.000 0.466 44 S N 0.196 116.019 115.700 0.206 0.000 2.603 44 S HA -0.025 4.553 4.470 0.181 0.000 0.229 44 S C 1.348 176.171 174.600 0.372 0.000 0.972 44 S CA 0.095 58.443 58.200 0.246 0.000 0.935 44 S CB -0.250 63.087 63.200 0.227 0.000 0.769 44 S HN 0.078 nan 8.310 nan 0.000 0.536 45 F N 2.603 122.620 119.950 0.111 0.000 2.780 45 F HA 0.396 5.037 4.527 0.191 0.000 0.299 45 F C 1.923 177.758 175.800 0.058 0.000 1.146 45 F CA -0.316 57.741 58.000 0.095 0.000 1.428 45 F CB -0.487 38.581 39.000 0.115 0.000 1.115 45 F HN 0.503 nan 8.300 nan 0.000 0.583 46 G N 0.072 109.004 108.800 0.221 0.000 2.481 46 G HA2 -0.263 3.806 3.960 0.181 0.000 0.230 46 G HA3 -0.263 3.806 3.960 0.181 0.000 0.230 46 G C -0.738 174.226 174.900 0.108 0.000 1.210 46 G CA -0.339 44.836 45.100 0.124 0.000 0.936 46 G HN 0.199 nan 8.290 nan 0.000 0.583 47 D N 0.948 121.391 120.400 0.073 0.000 2.401 47 D HA 0.449 5.197 4.640 0.181 0.000 0.254 47 D C 1.153 177.488 176.300 0.058 0.000 1.192 47 D CA 0.391 54.424 54.000 0.054 0.000 0.885 47 D CB 0.158 40.979 40.800 0.035 0.000 1.147 47 D HN 0.537 nan 8.370 nan 0.000 0.478 48 L N 2.923 124.178 121.223 0.052 0.000 3.439 48 L HA 0.073 4.521 4.340 0.181 0.000 0.313 48 L C 1.773 178.657 176.870 0.023 0.000 1.292 48 L CA -0.134 54.731 54.840 0.042 0.000 1.020 48 L CB 0.183 42.277 42.059 0.059 0.000 1.424 48 L HN 0.388 nan 8.230 nan 0.000 0.612 49 S N -1.204 114.508 115.700 0.021 0.000 2.402 49 S HA -0.008 4.570 4.470 0.181 0.000 0.229 49 S C 0.916 175.518 174.600 0.003 0.000 1.021 49 S CA 0.890 59.099 58.200 0.014 0.000 0.974 49 S CB -0.362 62.847 63.200 0.015 0.000 0.800 49 S HN 0.377 nan 8.310 nan 0.000 0.484 50 T N 0.272 114.826 114.554 -0.001 0.000 2.906 50 T HA 0.523 4.982 4.350 0.181 0.000 0.295 50 T C -2.563 172.126 174.700 -0.018 0.000 1.075 50 T CA -1.799 60.295 62.100 -0.010 0.000 1.005 50 T CB 1.680 70.542 68.868 -0.010 0.000 1.136 50 T HN -0.221 nan 8.240 nan 0.000 0.498 51 P HA -0.151 nan 4.420 nan 0.000 0.216 51 P C 1.035 178.317 177.300 -0.031 0.000 1.157 51 P CA 1.274 64.351 63.100 -0.039 0.000 0.880 51 P CB 0.053 31.724 31.700 -0.048 0.000 0.791 52 D N -0.665 119.720 120.400 -0.024 0.000 2.183 52 D HA -0.077 4.672 4.640 0.181 0.000 0.203 52 D C 1.910 178.203 176.300 -0.012 0.000 0.969 52 D CA 1.239 55.227 54.000 -0.020 0.000 0.842 52 D CB -0.454 40.336 40.800 -0.017 0.000 0.957 52 D HN 0.139 nan 8.370 nan 0.000 0.484 53 A N 1.211 124.027 122.820 -0.007 0.000 1.898 53 A HA -0.095 4.334 4.320 0.181 0.000 0.216 53 A C 2.568 180.157 177.584 0.008 0.000 1.181 53 A CA 0.984 53.023 52.037 0.003 0.000 0.620 53 A CB -0.639 18.367 19.000 0.009 0.000 0.819 53 A HN 0.118 nan 8.150 nan 0.000 0.442 54 V N 0.054 119.969 119.914 0.000 0.000 2.239 54 V HA -0.246 3.983 4.120 0.181 0.000 0.242 54 V C 2.685 178.775 176.094 -0.006 0.000 1.038 54 V CA 1.933 64.233 62.300 -0.000 0.000 1.002 54 V CB -0.711 31.100 31.823 -0.020 0.000 0.641 54 V HN 0.487 nan 8.190 nan 0.000 0.449 55 M N 0.817 120.405 119.600 -0.020 0.000 2.108 55 M HA -0.107 4.482 4.480 0.181 0.000 0.261 55 M C 2.095 178.386 176.300 -0.015 0.000 1.066 55 M CA 2.208 57.494 55.300 -0.023 0.000 1.107 55 M CB -1.748 30.833 32.600 -0.032 0.000 1.356 55 M HN 0.470 nan 8.290 nan 0.000 0.406 56 G N 0.088 108.880 108.800 -0.012 0.000 3.042 56 G HA2 -0.075 3.993 3.960 0.181 0.000 0.212 56 G HA3 -0.075 3.993 3.960 0.181 0.000 0.212 56 G C 0.540 175.434 174.900 -0.009 0.000 1.166 56 G CA -0.263 44.830 45.100 -0.011 0.000 0.767 56 G HN 0.423 nan 8.290 nan 0.000 0.546 57 N N 1.588 120.287 118.700 -0.002 0.000 2.452 57 N HA 0.081 4.930 4.740 0.181 0.000 0.266 57 N C -1.036 174.459 175.510 -0.024 0.000 1.209 57 N CA -1.700 51.348 53.050 -0.004 0.000 0.929 57 N CB 2.044 40.546 38.487 0.026 0.000 1.063 57 N HN -0.032 nan 8.380 nan 0.000 0.472 58 P HA -0.134 nan 4.420 nan 0.000 0.220 58 P C 0.568 177.802 177.300 -0.111 0.000 1.148 58 P CA 1.288 64.352 63.100 -0.060 0.000 0.803 58 P CB 0.407 32.075 31.700 -0.054 0.000 0.782 59 K N -0.410 119.861 120.400 -0.215 0.000 2.167 59 K HA 0.032 4.460 4.320 0.181 0.000 0.203 59 K C 2.189 178.566 176.600 -0.373 0.000 1.052 59 K CA 0.603 56.594 56.287 -0.494 0.000 0.956 59 K CB -0.988 30.886 32.500 -1.044 0.000 0.735 59 K HN 0.086 nan 8.250 nan 0.000 0.451 60 V N 2.346 122.221 119.914 -0.064 0.000 2.307 60 V HA -0.223 4.006 4.120 0.181 0.000 0.245 60 V C 2.251 178.412 176.094 0.112 0.000 1.045 60 V CA 1.737 64.150 62.300 0.189 0.000 1.024 60 V CB -0.334 31.561 31.823 0.120 0.000 0.651 60 V HN 0.311 nan 8.190 nan 0.000 0.449 61 K N -0.034 120.387 120.400 0.035 0.000 2.097 61 K HA -0.087 4.341 4.320 0.181 0.000 0.205 61 K C 2.193 178.811 176.600 0.028 0.000 1.050 61 K CA 1.417 57.717 56.287 0.021 0.000 0.938 61 K CB -0.313 32.187 32.500 -0.001 0.000 0.718 61 K HN 0.483 nan 8.250 nan 0.000 0.442 62 A N 0.498 123.330 122.820 0.020 0.000 1.930 62 A HA -0.152 4.277 4.320 0.181 0.000 0.215 62 A C 1.871 179.512 177.584 0.094 0.000 1.176 62 A CA 1.295 53.350 52.037 0.030 0.000 0.632 62 A CB -0.539 18.458 19.000 -0.005 0.000 0.819 62 A HN 0.307 nan 8.150 nan 0.000 0.445 63 H N -0.166 118.955 119.070 0.085 0.000 2.357 63 H HA 0.008 4.664 4.556 0.166 0.000 0.301 63 H C 2.177 177.600 175.328 0.157 0.000 1.082 63 H CA 1.757 57.927 56.048 0.204 0.000 1.342 63 H CB -0.489 29.542 29.762 0.448 0.000 1.389 63 H HN 0.338 nan 8.280 nan 0.000 0.511 64 G N 0.410 109.257 108.800 0.080 0.000 2.469 64 G HA2 -0.319 3.750 3.960 0.181 0.000 0.219 64 G HA3 -0.319 3.750 3.960 0.181 0.000 0.219 64 G C 1.655 176.551 174.900 -0.007 0.000 1.150 64 G CA 0.989 46.101 45.100 0.020 0.000 0.763 64 G HN 0.387 nan 8.290 nan 0.000 0.561 65 K N 0.319 120.722 120.400 0.005 0.000 2.209 65 K HA -0.020 4.409 4.320 0.181 0.000 0.204 65 K C 2.556 179.169 176.600 0.022 0.000 1.048 65 K CA 1.040 57.339 56.287 0.019 0.000 0.940 65 K CB -0.004 32.510 32.500 0.024 0.000 0.729 65 K HN 0.289 nan 8.250 nan 0.000 0.451 66 K N 0.213 120.596 120.400 -0.028 0.000 2.044 66 K HA -0.038 4.391 4.320 0.181 0.000 0.204 66 K C 2.077 178.683 176.600 0.010 0.000 1.049 66 K CA 1.004 57.282 56.287 -0.015 0.000 0.945 66 K CB -0.217 32.257 32.500 -0.044 0.000 0.724 66 K HN -0.080 nan 8.250 nan 0.000 0.440 67 V N 2.315 122.187 119.914 -0.071 0.000 2.282 67 V HA -0.239 3.990 4.120 0.181 0.000 0.249 67 V C 2.279 178.467 176.094 0.157 0.000 1.057 67 V CA 1.484 63.806 62.300 0.037 0.000 1.032 67 V CB -0.417 31.406 31.823 -0.001 0.000 0.645 67 V HN 0.264 nan 8.190 nan 0.000 0.447 68 L N 0.808 122.118 121.223 0.145 0.000 2.291 68 L HA 0.056 4.505 4.340 0.181 0.000 0.214 68 L C 2.367 179.435 176.870 0.329 0.000 1.120 68 L CA 2.043 57.034 54.840 0.252 0.000 0.799 68 L CB -1.614 40.548 42.059 0.171 0.000 0.925 68 L HN 0.379 nan 8.230 nan 0.000 0.446 69 G N -1.162 107.769 108.800 0.218 0.000 2.403 69 G HA2 -0.155 3.914 3.960 0.181 0.000 0.216 69 G HA3 -0.155 3.914 3.960 0.181 0.000 0.216 69 G C 1.654 176.683 174.900 0.216 0.000 1.154 69 G CA 0.712 45.933 45.100 0.202 0.000 0.784 69 G HN 0.486 nan 8.290 nan 0.000 0.538 70 A N 0.405 123.356 122.820 0.218 0.000 1.898 70 A HA 0.124 4.552 4.320 0.181 0.000 0.216 70 A C 2.148 179.939 177.584 0.344 0.000 1.181 70 A CA 1.414 53.595 52.037 0.240 0.000 0.620 70 A CB -0.543 18.613 19.000 0.259 0.000 0.819 70 A HN 0.353 nan 8.150 nan 0.000 0.442 71 F N 0.782 120.858 119.950 0.210 0.000 2.134 71 F HA -0.131 4.511 4.527 0.192 0.000 0.299 71 F C 2.721 178.572 175.800 0.085 0.000 1.097 71 F CA 1.685 59.784 58.000 0.164 0.000 1.264 71 F CB -0.420 38.626 39.000 0.076 0.000 1.001 71 F HN 0.234 nan 8.300 nan 0.000 0.479 72 S N -0.258 115.692 115.700 0.417 0.000 2.370 72 S HA -0.313 4.266 4.470 0.181 0.000 0.226 72 S C 1.909 176.567 174.600 0.097 0.000 1.033 72 S CA 2.018 60.413 58.200 0.325 0.000 1.011 72 S CB -0.793 62.735 63.200 0.548 0.000 0.852 72 S HN 0.704 nan 8.310 nan 0.000 0.457 73 D N -0.362 120.095 120.400 0.095 0.000 2.144 73 D HA 0.000 4.749 4.640 0.181 0.000 0.200 73 D C 2.018 178.312 176.300 -0.009 0.000 0.978 73 D CA 1.396 55.418 54.000 0.037 0.000 0.833 73 D CB -0.842 39.976 40.800 0.029 0.000 0.961 73 D HN 0.441 nan 8.370 nan 0.000 0.470 74 G N 0.346 109.088 108.800 -0.097 0.000 2.443 74 G HA2 -0.158 3.911 3.960 0.181 0.000 0.219 74 G HA3 -0.158 3.911 3.960 0.181 0.000 0.219 74 G C 1.677 176.477 174.900 -0.166 0.000 1.131 74 G CA 0.262 45.276 45.100 -0.144 0.000 0.775 74 G HN 0.329 nan 8.290 nan 0.000 0.547 75 L N 0.491 121.547 121.223 -0.279 0.000 2.127 75 L HA -0.112 4.337 4.340 0.181 0.000 0.211 75 L C 3.152 179.853 176.870 -0.281 0.000 1.089 75 L CA 1.068 55.699 54.840 -0.349 0.000 0.757 75 L CB -0.302 41.461 42.059 -0.492 0.000 0.899 75 L HN 0.352 nan 8.230 nan 0.000 0.434 76 A N -1.884 120.750 122.820 -0.309 0.000 2.206 76 A HA -0.079 4.350 4.320 0.181 0.000 0.211 76 A C 0.923 178.008 177.584 -0.833 0.000 1.158 76 A CA 0.575 52.296 52.037 -0.527 0.000 0.761 76 A CB -0.324 18.351 19.000 -0.542 0.000 0.801 76 A HN 0.497 nan 8.150 nan 0.000 0.473 77 H N -0.593 118.386 119.070 -0.152 0.000 2.674 77 H HA 0.178 4.841 4.556 0.180 0.000 0.235 77 H C 0.320 175.565 175.328 -0.139 0.000 1.330 77 H CA -0.641 55.322 56.048 -0.141 0.000 1.052 77 H CB 0.289 29.952 29.762 -0.165 0.000 1.954 77 H HN 0.145 nan 8.280 nan 0.000 0.566 78 L N 1.685 122.850 121.223 -0.097 0.000 2.189 78 L HA -0.185 4.264 4.340 0.181 0.000 0.214 78 L C 1.600 178.428 176.870 -0.069 0.000 1.097 78 L CA 1.947 56.725 54.840 -0.103 0.000 0.764 78 L CB -0.863 41.118 42.059 -0.130 0.000 0.900 78 L HN 0.543 nan 8.230 nan 0.000 0.436 79 D N -2.702 117.673 120.400 -0.042 0.000 2.347 79 D HA -0.114 4.635 4.640 0.181 0.000 0.213 79 D C 1.179 177.462 176.300 -0.028 0.000 0.985 79 D CA 0.376 54.360 54.000 -0.027 0.000 0.879 79 D CB -0.326 40.467 40.800 -0.012 0.000 0.919 79 D HN 0.372 nan 8.370 nan 0.000 0.526 80 N N 0.214 118.901 118.700 -0.022 0.000 2.646 80 N HA 0.118 4.966 4.740 0.181 0.000 0.296 80 N C 0.570 176.038 175.510 -0.069 0.000 1.886 80 N CA -0.131 52.890 53.050 -0.050 0.000 0.855 80 N CB 0.295 38.752 38.487 -0.050 0.000 1.336 80 N HN -0.001 nan 8.380 nan 0.000 0.496 81 L N 0.649 121.845 121.223 -0.046 0.000 2.012 81 L HA -0.183 4.266 4.340 0.181 0.000 0.210 81 L C 2.314 179.218 176.870 0.057 0.000 1.073 81 L CA 1.473 56.332 54.840 0.033 0.000 0.748 81 L CB -0.228 41.852 42.059 0.034 0.000 0.891 81 L HN 0.337 nan 8.230 nan 0.000 0.431 82 K N -0.153 120.220 120.400 -0.045 0.000 2.020 82 K HA -0.173 4.256 4.320 0.181 0.000 0.212 82 K C 2.076 178.649 176.600 -0.045 0.000 1.050 82 K CA 1.548 57.780 56.287 -0.092 0.000 0.929 82 K CB -0.599 31.701 32.500 -0.333 0.000 0.714 82 K HN 0.416 nan 8.250 nan 0.000 0.443 83 G N 0.424 109.172 108.800 -0.087 0.000 2.422 83 G HA2 -0.233 3.835 3.960 0.181 0.000 0.218 83 G HA3 -0.233 3.835 3.960 0.181 0.000 0.218 83 G C 1.447 176.249 174.900 -0.163 0.000 1.146 83 G CA 1.309 46.354 45.100 -0.092 0.000 0.769 83 G HN 0.234 nan 8.290 nan 0.000 0.547 84 T N 1.095 115.489 114.554 -0.268 0.000 2.652 84 T HA -0.110 4.349 4.350 0.181 0.000 0.267 84 T C 1.720 176.077 174.700 -0.573 0.000 1.039 84 T CA 1.118 62.904 62.100 -0.523 0.000 1.153 84 T CB -0.317 68.111 68.868 -0.733 0.000 0.863 84 T HN 0.238 nan 8.240 nan 0.000 0.428 85 F N 0.951 120.843 119.950 -0.097 0.000 2.732 85 F HA 0.501 5.144 4.527 0.193 0.000 0.303 85 F C 2.096 177.889 175.800 -0.012 0.000 1.110 85 F CA -0.651 57.305 58.000 -0.073 0.000 1.355 85 F CB -0.740 38.185 39.000 -0.125 0.000 1.081 85 F HN 0.104 nan 8.300 nan 0.000 0.565 86 A N 0.419 123.306 122.820 0.112 0.000 1.883 86 A HA -0.256 4.173 4.320 0.181 0.000 0.217 86 A C 2.412 180.062 177.584 0.109 0.000 1.186 86 A CA 2.627 54.743 52.037 0.131 0.000 0.624 86 A CB -1.287 17.764 19.000 0.084 0.000 0.822 86 A HN 0.406 nan 8.150 nan 0.000 0.444 87 T N -2.159 112.437 114.554 0.069 0.000 2.904 87 T HA 0.065 4.524 4.350 0.181 0.000 0.267 87 T C 1.821 176.589 174.700 0.113 0.000 1.059 87 T CA 1.159 63.299 62.100 0.066 0.000 1.137 87 T CB -0.398 68.487 68.868 0.030 0.000 0.879 87 T HN 0.266 nan 8.240 nan 0.000 0.467 88 L N 0.999 122.317 121.223 0.159 0.000 2.156 88 L HA -0.016 4.433 4.340 0.181 0.000 0.208 88 L C 3.130 180.179 176.870 0.298 0.000 1.095 88 L CA 1.062 56.057 54.840 0.258 0.000 0.770 88 L CB -0.542 41.688 42.059 0.284 0.000 0.914 88 L HN 0.388 nan 8.230 nan 0.000 0.439 89 S N -0.024 115.811 115.700 0.226 0.000 2.348 89 S HA -0.204 4.374 4.470 0.181 0.000 0.221 89 S C 1.783 176.483 174.600 0.167 0.000 1.033 89 S CA 1.471 59.827 58.200 0.259 0.000 1.010 89 S CB -0.067 63.297 63.200 0.272 0.000 0.891 89 S HN 0.438 nan 8.310 nan 0.000 0.442 90 E N 0.588 120.850 120.200 0.104 0.000 2.058 90 E HA -0.187 4.271 4.350 0.181 0.000 0.194 90 E C 2.165 178.752 176.600 -0.022 0.000 0.997 90 E CA 1.331 57.744 56.400 0.022 0.000 0.801 90 E CB -0.440 29.280 29.700 0.034 0.000 0.746 90 E HN 0.435 nan 8.360 nan 0.000 0.450 91 L N 1.071 122.318 121.223 0.040 0.000 1.990 91 L HA -0.232 4.216 4.340 0.181 0.000 0.213 91 L C 2.149 178.951 176.870 -0.114 0.000 1.072 91 L CA 2.083 56.907 54.840 -0.027 0.000 0.755 91 L CB -0.520 41.545 42.059 0.011 0.000 0.889 91 L HN 0.087 nan 8.230 nan 0.000 0.432 92 H N -2.123 116.943 119.070 -0.008 0.000 2.456 92 H HA -0.161 4.502 4.556 0.177 0.000 0.296 92 H C 2.271 177.499 175.328 -0.167 0.000 1.079 92 H CA 1.579 57.660 56.048 0.055 0.000 1.322 92 H CB -0.466 29.550 29.762 0.423 0.000 1.388 92 H HN 0.584 nan 8.280 nan 0.000 0.538 93 C N 0.153 119.172 119.300 -0.470 0.000 2.961 93 C HA -0.078 4.491 4.460 0.181 0.000 0.287 93 C C 2.419 177.137 174.990 -0.453 0.000 1.310 93 C CA 0.869 59.316 59.018 -0.952 0.000 1.709 93 C CB -0.441 26.594 27.740 -1.174 0.000 2.163 93 C HN 0.496 nan 8.230 nan 0.000 0.517 94 D N 0.095 120.287 120.400 -0.346 0.000 2.144 94 D HA -0.079 4.670 4.640 0.181 0.000 0.199 94 D C 2.283 178.390 176.300 -0.321 0.000 0.984 94 D CA 1.191 55.066 54.000 -0.208 0.000 0.834 94 D CB -0.226 40.536 40.800 -0.063 0.000 0.955 94 D HN 0.520 nan 8.370 nan 0.000 0.465 95 K N -0.447 119.721 120.400 -0.386 0.000 2.344 95 K HA 0.200 4.629 4.320 0.181 0.000 0.200 95 K C 1.971 178.231 176.600 -0.566 0.000 1.132 95 K CA 0.014 56.057 56.287 -0.407 0.000 0.935 95 K CB 0.614 32.992 32.500 -0.203 0.000 1.089 95 K HN 0.118 nan 8.250 nan 0.000 0.496 96 L N 0.193 121.145 121.223 -0.450 0.000 2.416 96 L HA 0.081 4.530 4.340 0.181 0.000 0.216 96 L C -0.183 176.606 176.870 -0.136 0.000 1.098 96 L CA 0.218 54.894 54.840 -0.274 0.000 0.840 96 L CB -0.274 41.625 42.059 -0.267 0.000 0.981 96 L HN 0.270 nan 8.230 nan 0.000 0.462 97 H N -1.009 118.073 119.070 0.020 0.000 2.826 97 H HA -0.098 4.565 4.556 0.179 0.000 0.306 97 H C -0.270 175.180 175.328 0.204 0.000 1.235 97 H CA 0.124 56.225 56.048 0.089 0.000 1.150 97 H CB -2.184 27.628 29.762 0.083 0.000 1.409 97 H HN 0.076 nan 8.280 nan 0.000 0.420 98 V N 1.424 121.449 119.914 0.185 0.000 2.461 98 V HA 0.043 4.272 4.120 0.181 0.000 0.275 98 V C 1.053 177.160 176.094 0.022 0.000 1.047 98 V CA -0.452 61.811 62.300 -0.062 0.000 0.955 98 V CB 1.763 33.409 31.823 -0.294 0.000 0.988 98 V HN 0.284 nan 8.190 nan 0.000 0.471 99 D N 7.555 127.946 120.400 -0.015 0.000 2.401 99 D HA 0.122 4.870 4.640 0.181 0.000 0.254 99 D C -1.486 174.504 176.300 -0.516 0.000 1.192 99 D CA -1.854 52.073 54.000 -0.123 0.000 0.885 99 D CB 1.772 42.586 40.800 0.022 0.000 1.147 99 D HN 0.228 nan 8.370 nan 0.000 0.478 100 P HA -0.154 nan 4.420 nan 0.000 0.220 100 P C 0.914 177.845 177.300 -0.616 0.000 1.144 100 P CA 0.771 63.256 63.100 -1.025 0.000 0.800 100 P CB 0.272 31.544 31.700 -0.714 0.000 0.772 101 E N 0.321 120.309 120.200 -0.354 0.000 2.265 101 E HA -0.182 4.276 4.350 0.181 0.000 0.196 101 E C 1.495 177.996 176.600 -0.166 0.000 0.996 101 E CA 1.302 57.596 56.400 -0.177 0.000 0.832 101 E CB -1.177 28.470 29.700 -0.088 0.000 0.756 101 E HN 0.268 nan 8.360 nan 0.000 0.491 102 N N -1.128 117.402 118.700 -0.284 0.000 2.309 102 N HA -0.102 4.747 4.740 0.181 0.000 0.182 102 N C 0.931 176.405 175.510 -0.059 0.000 1.018 102 N CA 1.013 53.954 53.050 -0.182 0.000 0.876 102 N CB -0.117 38.218 38.487 -0.254 0.000 0.972 102 N HN 0.144 nan 8.380 nan 0.000 0.434 103 F N 0.938 120.835 119.950 -0.088 0.000 2.186 103 F HA 0.027 4.650 4.527 0.161 0.000 0.299 103 F C 2.153 177.911 175.800 -0.069 0.000 1.090 103 F CA 0.784 58.726 58.000 -0.097 0.000 1.307 103 F CB -0.608 38.304 39.000 -0.147 0.000 1.019 103 F HN -0.059 nan 8.300 nan 0.000 0.489 104 R N 0.047 120.608 120.500 0.102 0.000 2.090 104 R HA -0.039 4.410 4.340 0.181 0.000 0.228 104 R C 2.276 178.575 176.300 -0.001 0.000 1.110 104 R CA 0.855 56.980 56.100 0.041 0.000 0.973 104 R CB -0.619 29.685 30.300 0.007 0.000 0.869 104 R HN 0.270 nan 8.270 nan 0.000 0.440 105 L N 0.422 121.607 121.223 -0.063 0.000 2.012 105 L HA -0.214 4.235 4.340 0.181 0.000 0.210 105 L C 2.360 179.209 176.870 -0.035 0.000 1.073 105 L CA 0.984 55.721 54.840 -0.171 0.000 0.748 105 L CB -0.435 41.421 42.059 -0.339 0.000 0.891 105 L HN 0.214 nan 8.230 nan 0.000 0.431 106 L N 0.144 121.382 121.223 0.026 0.000 2.046 106 L HA -0.068 4.380 4.340 0.181 0.000 0.208 106 L C 2.348 179.242 176.870 0.039 0.000 1.077 106 L CA 2.055 56.929 54.840 0.056 0.000 0.747 106 L CB -1.086 41.029 42.059 0.093 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 G N -0.490 108.343 108.800 0.055 0.000 2.491 107 G HA2 -0.362 3.706 3.960 0.181 0.000 0.218 107 G HA3 -0.362 3.706 3.960 0.181 0.000 0.218 107 G C 1.463 176.401 174.900 0.064 0.000 1.180 107 G CA 1.002 46.141 45.100 0.066 0.000 0.774 107 G HN 0.463 nan 8.290 nan 0.000 0.562 108 N N 0.248 118.988 118.700 0.066 0.000 2.084 108 N HA -0.093 4.756 4.740 0.181 0.000 0.190 108 N C 2.337 177.889 175.510 0.070 0.000 1.030 108 N CA 1.144 54.241 53.050 0.079 0.000 0.849 108 N CB -0.672 37.862 38.487 0.079 0.000 1.012 108 N HN 0.188 nan 8.380 nan 0.000 0.423 109 V N 1.358 121.315 119.914 0.072 0.000 2.407 109 V HA -0.172 4.056 4.120 0.181 0.000 0.248 109 V C 2.339 178.427 176.094 -0.010 0.000 1.055 109 V CA 0.994 63.327 62.300 0.054 0.000 1.049 109 V CB -0.487 31.385 31.823 0.081 0.000 0.662 109 V HN 0.194 nan 8.190 nan 0.000 0.455 110 L N -0.161 121.048 121.223 -0.024 0.000 1.994 110 L HA -0.123 4.325 4.340 0.181 0.000 0.208 110 L C 2.405 179.218 176.870 -0.096 0.000 1.071 110 L CA 1.890 56.684 54.840 -0.078 0.000 0.745 110 L CB -0.627 41.351 42.059 -0.135 0.000 0.892 110 L HN 0.104 nan 8.230 nan 0.000 0.431 111 V N -0.730 119.168 119.914 -0.026 0.000 2.250 111 V HA -0.441 3.787 4.120 0.181 0.000 0.250 111 V C 2.665 178.653 176.094 -0.177 0.000 1.060 111 V CA 2.223 64.515 62.300 -0.012 0.000 1.030 111 V CB -0.846 31.081 31.823 0.173 0.000 0.643 111 V HN 0.706 nan 8.190 nan 0.000 0.445 112 C N -0.972 118.280 119.300 -0.079 0.000 2.422 112 C HA -0.097 4.472 4.460 0.181 0.000 0.279 112 C C 2.706 177.615 174.990 -0.134 0.000 1.305 112 C CA 0.861 59.826 59.018 -0.088 0.000 1.757 112 C CB -0.876 26.841 27.740 -0.038 0.000 1.962 112 C HN 0.473 nan 8.230 nan 0.000 0.499 113 V N 0.760 120.592 119.914 -0.137 0.000 2.358 113 V HA -0.179 4.050 4.120 0.181 0.000 0.246 113 V C 2.303 178.291 176.094 -0.176 0.000 1.047 113 V CA 1.662 63.900 62.300 -0.104 0.000 1.035 113 V CB -0.533 31.235 31.823 -0.092 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.050 121.068 121.223 -0.341 0.000 2.017 114 L HA -0.153 4.296 4.340 0.181 0.000 0.208 114 L C 2.786 179.332 176.870 -0.540 0.000 1.073 114 L CA 1.619 56.192 54.840 -0.446 0.000 0.745 114 L CB -0.915 40.751 42.059 -0.654 0.000 0.894 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -0.717 121.608 122.820 -0.826 0.000 1.851 115 A HA -0.324 4.105 4.320 0.181 0.000 0.216 115 A C 2.260 179.783 177.584 -0.102 0.000 1.195 115 A CA 1.991 53.785 52.037 -0.405 0.000 0.622 115 A CB -1.284 17.612 19.000 -0.174 0.000 0.831 115 A HN 0.547 nan 8.150 nan 0.000 0.444 116 H N -1.944 117.014 119.070 -0.186 0.000 2.400 116 H HA -0.284 4.384 4.556 0.186 0.000 0.295 116 H C 2.071 177.284 175.328 -0.191 0.000 1.118 116 H CA 2.443 58.403 56.048 -0.147 0.000 1.256 116 H CB -0.056 29.622 29.762 -0.139 0.000 1.365 116 H HN 0.760 nan 8.280 nan 0.000 0.502 117 H N -1.514 117.269 119.070 -0.479 0.000 2.415 117 H HA -0.006 4.657 4.556 0.179 0.000 0.297 117 H C 1.449 176.286 175.328 -0.820 0.000 1.048 117 H CA 1.290 56.891 56.048 -0.747 0.000 1.365 117 H CB 0.215 29.355 29.762 -1.037 0.000 1.421 117 H HN 0.208 nan 8.280 nan 0.000 0.533 118 F N -0.445 119.529 119.950 0.038 0.000 2.619 118 F HA 0.224 4.858 4.527 0.178 0.000 0.293 118 F C 1.961 177.794 175.800 0.056 0.000 1.119 118 F CA 0.707 58.748 58.000 0.068 0.000 1.445 118 F CB -0.228 38.849 39.000 0.128 0.000 1.119 118 F HN 0.348 nan 8.300 nan 0.000 0.573 119 G N 0.800 109.684 108.800 0.140 0.000 2.574 119 G HA2 -0.498 3.571 3.960 0.181 0.000 0.286 119 G HA3 -0.498 3.571 3.960 0.181 0.000 0.286 119 G C 1.177 176.188 174.900 0.186 0.000 1.212 119 G CA 0.711 45.879 45.100 0.113 0.000 0.979 119 G HN 0.258 nan 8.290 nan 0.000 0.557 120 K N 0.168 120.646 120.400 0.130 0.000 2.127 120 K HA -0.158 4.271 4.320 0.181 0.000 0.208 120 K C 2.420 179.103 176.600 0.138 0.000 1.047 120 K CA 2.533 58.888 56.287 0.114 0.000 0.927 120 K CB -0.293 32.253 32.500 0.076 0.000 0.716 120 K HN 0.566 nan 8.250 nan 0.000 0.450 121 E N -1.041 119.264 120.200 0.175 0.000 2.204 121 E HA -0.165 4.294 4.350 0.181 0.000 0.195 121 E C -0.265 176.464 176.600 0.215 0.000 0.990 121 E CA 0.388 56.894 56.400 0.175 0.000 0.821 121 E CB 0.014 29.842 29.700 0.213 0.000 0.750 121 E HN 0.225 nan 8.360 nan 0.000 0.477 122 F N 2.260 122.289 119.950 0.132 0.000 2.541 122 F HA 0.083 4.722 4.527 0.186 0.000 0.351 122 F C 0.179 176.032 175.800 0.088 0.000 1.209 122 F CA -0.379 57.689 58.000 0.113 0.000 1.277 122 F CB -0.067 39.030 39.000 0.162 0.000 1.632 122 F HN -0.231 nan 8.300 nan 0.000 0.619 123 T N 2.505 117.018 114.554 -0.069 0.000 2.882 123 T HA 0.280 4.739 4.350 0.181 0.000 0.287 123 T C -1.623 172.992 174.700 -0.142 0.000 1.014 123 T CA -1.720 60.344 62.100 -0.060 0.000 1.049 123 T CB 1.456 70.308 68.868 -0.028 0.000 1.001 123 T HN 0.182 nan 8.240 nan 0.000 0.525 124 P HA -0.138 nan 4.420 nan 0.000 0.219 124 P C -1.456 175.795 177.300 -0.083 0.000 1.161 124 P CA 1.821 64.891 63.100 -0.051 0.000 0.909 124 P CB -1.192 30.502 31.700 -0.010 0.000 0.793 125 P HA -0.060 nan 4.420 nan 0.000 0.221 125 P C 1.539 178.778 177.300 -0.102 0.000 1.150 125 P CA 0.908 63.969 63.100 -0.065 0.000 0.800 125 P CB -0.368 31.306 31.700 -0.043 0.000 0.787 126 V N -0.078 119.730 119.914 -0.177 0.000 2.453 126 V HA -0.216 4.013 4.120 0.181 0.000 0.247 126 V C 2.723 178.614 176.094 -0.338 0.000 1.048 126 V CA 1.672 63.840 62.300 -0.221 0.000 1.049 126 V CB -1.071 30.599 31.823 -0.256 0.000 0.672 126 V HN 0.178 nan 8.190 nan 0.000 0.457 127 Q N 0.252 119.714 119.800 -0.564 0.000 2.046 127 Q HA -0.206 4.243 4.340 0.181 0.000 0.200 127 Q C 2.293 178.276 176.000 -0.028 0.000 0.975 127 Q CA 1.984 57.536 55.803 -0.419 0.000 0.836 127 Q CB -0.293 28.296 28.738 -0.247 0.000 0.896 127 Q HN 0.589 nan 8.270 nan 0.000 0.428 128 A N 0.889 123.686 122.820 -0.038 0.000 1.948 128 A HA -0.207 4.222 4.320 0.181 0.000 0.220 128 A C 2.250 179.846 177.584 0.021 0.000 1.177 128 A CA 1.998 54.041 52.037 0.009 0.000 0.636 128 A CB -0.944 18.052 19.000 -0.007 0.000 0.815 128 A HN 0.591 nan 8.150 nan 0.000 0.449 129 A N -1.908 120.912 122.820 0.000 0.000 1.897 129 A HA 0.011 4.440 4.320 0.181 0.000 0.215 129 A C 2.091 179.658 177.584 -0.029 0.000 1.181 129 A CA 1.385 53.400 52.037 -0.037 0.000 0.620 129 A CB -0.723 18.229 19.000 -0.081 0.000 0.821 129 A HN 0.550 nan 8.150 nan 0.000 0.443 130 Y N 0.385 120.708 120.300 0.039 0.000 2.242 130 Y HA -0.209 4.449 4.550 0.180 0.000 0.291 130 Y C 2.835 178.814 175.900 0.131 0.000 1.137 130 Y CA 1.732 59.916 58.100 0.140 0.000 1.181 130 Y CB -0.059 38.578 38.460 0.295 0.000 0.989 130 Y HN 0.304 nan 8.280 nan 0.000 0.527 131 Q N 0.535 120.480 119.800 0.241 0.000 2.112 131 Q HA -0.237 4.212 4.340 0.181 0.000 0.206 131 Q C 2.076 178.135 176.000 0.098 0.000 0.987 131 Q CA 1.581 57.482 55.803 0.163 0.000 0.858 131 Q CB -0.356 28.455 28.738 0.121 0.000 0.905 131 Q HN 0.505 nan 8.270 nan 0.000 0.420 132 K N -0.132 120.300 120.400 0.052 0.000 2.026 132 K HA -0.097 4.331 4.320 0.181 0.000 0.208 132 K C 2.258 178.846 176.600 -0.020 0.000 1.048 132 K CA 1.292 57.579 56.287 0.000 0.000 0.929 132 K CB -0.087 32.396 32.500 -0.029 0.000 0.713 132 K HN -0.011 nan 8.250 nan 0.000 0.439 133 V N 1.432 121.330 119.914 -0.026 0.000 2.233 133 V HA -0.260 3.968 4.120 0.181 0.000 0.247 133 V C 2.395 178.509 176.094 0.034 0.000 1.050 133 V CA 2.128 64.396 62.300 -0.053 0.000 1.010 133 V CB -0.766 30.988 31.823 -0.116 0.000 0.637 133 V HN 0.287 nan 8.190 nan 0.000 0.444 134 V N -0.549 119.476 119.914 0.184 0.000 2.594 134 V HA -0.159 4.070 4.120 0.181 0.000 0.253 134 V C 2.397 178.541 176.094 0.083 0.000 1.069 134 V CA 1.989 64.423 62.300 0.224 0.000 1.082 134 V CB -1.370 30.601 31.823 0.246 0.000 0.680 134 V HN 0.410 nan 8.190 nan 0.000 0.469 135 A N 1.282 124.128 122.820 0.044 0.000 1.897 135 A HA 0.160 4.589 4.320 0.181 0.000 0.215 135 A C 2.401 179.961 177.584 -0.039 0.000 1.181 135 A CA 1.616 53.658 52.037 0.009 0.000 0.620 135 A CB -1.422 17.583 19.000 0.009 0.000 0.821 135 A HN 0.678 nan 8.150 nan 0.000 0.443 136 G N -0.303 108.456 108.800 -0.068 0.000 2.446 136 G HA2 -0.145 3.924 3.960 0.181 0.000 0.217 136 G HA3 -0.145 3.924 3.960 0.181 0.000 0.217 136 G C 1.508 176.315 174.900 -0.155 0.000 1.168 136 G CA 1.361 46.395 45.100 -0.111 0.000 0.771 136 G HN 0.310 nan 8.290 nan 0.000 0.551 137 V N 1.568 121.354 119.914 -0.214 0.000 2.343 137 V HA -0.120 4.109 4.120 0.181 0.000 0.247 137 V C 3.331 179.175 176.094 -0.418 0.000 1.051 137 V CA 1.993 64.033 62.300 -0.433 0.000 1.036 137 V CB -0.913 30.624 31.823 -0.477 0.000 0.654 137 V HN 0.479 nan 8.190 nan 0.000 0.451 138 A N 0.475 123.174 122.820 -0.202 0.000 1.933 138 A HA -0.230 4.199 4.320 0.181 0.000 0.218 138 A C 2.056 179.606 177.584 -0.057 0.000 1.175 138 A CA 2.186 54.167 52.037 -0.093 0.000 0.628 138 A CB -0.634 18.388 19.000 0.037 0.000 0.814 138 A HN 0.600 nan 8.150 nan 0.000 0.444 139 N N 0.365 119.026 118.700 -0.066 0.000 2.135 139 N HA -0.015 4.834 4.740 0.181 0.000 0.186 139 N C 1.875 177.379 175.510 -0.010 0.000 1.027 139 N CA 1.595 54.632 53.050 -0.021 0.000 0.849 139 N CB -0.677 37.792 38.487 -0.030 0.000 1.002 139 N HN 0.429 nan 8.380 nan 0.000 0.425 140 A N 1.026 123.799 122.820 -0.079 0.000 1.933 140 A HA -0.041 4.388 4.320 0.181 0.000 0.218 140 A C 2.281 179.872 177.584 0.011 0.000 1.175 140 A CA 0.912 52.932 52.037 -0.028 0.000 0.628 140 A CB -0.731 18.277 19.000 0.015 0.000 0.814 140 A HN 0.231 nan 8.150 nan 0.000 0.444 141 L N -1.253 119.846 121.223 -0.208 0.000 2.141 141 L HA -0.121 4.328 4.340 0.181 0.000 0.209 141 L C 2.778 179.723 176.870 0.124 0.000 1.094 141 L CA 0.949 55.603 54.840 -0.309 0.000 0.763 141 L CB -0.254 41.111 42.059 -1.157 0.000 0.908 141 L HN 0.460 nan 8.230 nan 0.000 0.437 142 A N -2.110 120.808 122.820 0.163 0.000 2.195 142 A HA -0.136 4.292 4.320 0.181 0.000 0.210 142 A C 2.035 179.789 177.584 0.284 0.000 1.165 142 A CA 0.175 52.309 52.037 0.162 0.000 0.806 142 A CB -0.700 18.310 19.000 0.016 0.000 0.847 142 A HN 0.446 nan 8.150 nan 0.000 0.482 143 H N 0.554 119.722 119.070 0.164 0.000 2.321 143 H HA -0.131 4.532 4.556 0.179 0.000 0.295 143 H C 0.677 176.119 175.328 0.190 0.000 1.102 143 H CA 1.674 57.808 56.048 0.143 0.000 1.266 143 H CB 0.229 30.051 29.762 0.101 0.000 1.363 143 H HN 0.192 nan 8.280 nan 0.000 0.492 144 K N 0.556 121.014 120.400 0.097 0.000 2.417 144 K HA 0.019 4.447 4.320 0.181 0.000 0.196 144 K C -0.503 176.239 176.600 0.237 0.000 1.023 144 K CA -0.131 56.185 56.287 0.049 0.000 1.122 144 K CB -0.315 32.243 32.500 0.097 0.000 0.850 144 K HN 0.246 nan 8.250 nan 0.000 0.521 145 Y N 1.504 121.869 120.300 0.109 0.000 2.336 145 Y HA 0.079 4.738 4.550 0.182 0.000 0.331 145 Y C 1.116 177.090 175.900 0.123 0.000 1.211 145 Y CA -0.109 58.049 58.100 0.097 0.000 1.346 145 Y CB 0.553 39.049 38.460 0.060 0.000 1.271 145 Y HN 0.283 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.665 4.556 0.182 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496