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 2w72_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA 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 0.000 176.124 176.300 -0.294 0.000 1.140 1 M CA 0.000 55.118 55.300 -0.303 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 H N 4.821 123.867 119.070 -0.040 0.000 2.742 2 H HA 0.524 4.428 4.556 -1.087 0.000 0.302 2 H C -0.975 174.328 175.328 -0.042 0.000 1.069 2 H CA 0.174 56.199 56.048 -0.037 0.000 1.446 2 H CB 0.459 30.204 29.762 -0.029 0.000 1.462 2 H HN 0.488 nan 8.280 nan 0.000 0.499 3 L N 2.322 123.579 121.223 0.056 0.000 2.381 3 L HA 0.229 3.917 4.340 -1.087 0.000 0.268 3 L C 0.821 177.696 176.870 0.009 0.000 0.997 3 L CA -1.014 53.830 54.840 0.006 0.000 0.818 3 L CB 2.227 44.260 42.059 -0.043 0.000 1.310 3 L HN 0.618 nan 8.230 nan 0.000 0.416 4 T N -1.412 113.140 114.554 -0.003 0.000 2.856 4 T HA 0.150 3.847 4.350 -1.087 0.000 0.306 4 T C -1.932 172.759 174.700 -0.015 0.000 1.062 4 T CA -1.177 60.918 62.100 -0.007 0.000 1.083 4 T CB 0.810 69.671 68.868 -0.011 0.000 0.984 4 T HN 0.351 nan 8.240 nan 0.000 0.542 5 P HA -0.137 nan 4.420 nan 0.000 0.216 5 P C 1.495 178.785 177.300 -0.017 0.000 1.154 5 P CA 1.094 64.185 63.100 -0.014 0.000 0.865 5 P CB 0.081 31.774 31.700 -0.011 0.000 0.789 6 E N -0.655 119.535 120.200 -0.017 0.000 2.158 6 E HA -0.161 3.536 4.350 -1.087 0.000 0.191 6 E C 1.737 178.322 176.600 -0.025 0.000 0.982 6 E CA 0.786 57.175 56.400 -0.017 0.000 0.823 6 E CB -0.029 29.662 29.700 -0.015 0.000 0.766 6 E HN 0.167 nan 8.360 nan 0.000 0.468 7 E N 1.097 121.277 120.200 -0.033 0.000 2.031 7 E HA -0.178 3.519 4.350 -1.087 0.000 0.193 7 E C 2.046 178.602 176.600 -0.074 0.000 0.994 7 E CA 1.029 57.398 56.400 -0.053 0.000 0.800 7 E CB -0.253 29.415 29.700 -0.053 0.000 0.752 7 E HN 0.200 nan 8.360 nan 0.000 0.447 8 K N 0.555 120.916 120.400 -0.066 0.000 2.057 8 K HA -0.044 3.623 4.320 -1.087 0.000 0.207 8 K C 2.429 178.993 176.600 -0.060 0.000 1.049 8 K CA 1.300 57.539 56.287 -0.079 0.000 0.931 8 K CB -0.081 32.382 32.500 -0.061 0.000 0.714 8 K HN -0.060 nan 8.250 nan 0.000 0.440 9 S N 0.733 116.413 115.700 -0.034 0.000 2.368 9 S HA -0.163 3.655 4.470 -1.087 0.000 0.225 9 S C 2.064 176.666 174.600 0.004 0.000 1.030 9 S CA 1.278 59.472 58.200 -0.011 0.000 0.999 9 S CB -0.205 62.991 63.200 -0.007 0.000 0.844 9 S HN 0.440 nan 8.310 nan 0.000 0.459 10 A N 1.016 123.833 122.820 -0.004 0.000 1.902 10 A HA -0.032 3.636 4.320 -1.087 0.000 0.217 10 A C 2.333 179.963 177.584 0.077 0.000 1.181 10 A CA 1.410 53.463 52.037 0.027 0.000 0.623 10 A CB -0.821 18.185 19.000 0.009 0.000 0.818 10 A HN 0.343 nan 8.150 nan 0.000 0.443 11 V N -0.422 119.472 119.914 -0.034 0.000 2.270 11 V HA -0.218 3.249 4.120 -1.087 0.000 0.245 11 V C 2.764 178.926 176.094 0.114 0.000 1.043 11 V CA 2.505 64.731 62.300 -0.123 0.000 1.014 11 V CB -1.251 30.323 31.823 -0.415 0.000 0.645 11 V HN 0.592 nan 8.190 nan 0.000 0.447 12 T N 0.380 114.965 114.554 0.051 0.000 2.746 12 T HA -0.164 3.534 4.350 -1.087 0.000 0.267 12 T C 2.049 176.852 174.700 0.173 0.000 1.039 12 T CA 1.648 63.813 62.100 0.108 0.000 1.142 12 T CB -0.450 68.438 68.868 0.033 0.000 0.866 12 T HN 0.561 nan 8.240 nan 0.000 0.444 13 A N 1.109 124.003 122.820 0.124 0.000 1.877 13 A HA -0.015 3.652 4.320 -1.087 0.000 0.216 13 A C 2.259 179.920 177.584 0.128 0.000 1.186 13 A CA 1.359 53.458 52.037 0.104 0.000 0.620 13 A CB -0.877 18.161 19.000 0.063 0.000 0.822 13 A HN 0.412 nan 8.150 nan 0.000 0.443 14 L N -1.407 119.917 121.223 0.168 0.000 2.093 14 L HA -0.111 3.576 4.340 -1.087 0.000 0.208 14 L C 2.300 179.298 176.870 0.214 0.000 1.085 14 L CA 1.625 56.515 54.840 0.083 0.000 0.755 14 L CB -0.401 41.721 42.059 0.104 0.000 0.904 14 L HN 0.691 nan 8.230 nan 0.000 0.435 15 W N 0.072 121.487 121.300 0.191 0.000 2.402 15 W HA -0.109 3.890 4.660 -1.101 0.000 0.286 15 W C 1.914 178.525 176.519 0.153 0.000 1.221 15 W CA 1.132 58.607 57.345 0.217 0.000 1.257 15 W CB -0.233 29.367 29.460 0.233 0.000 1.120 15 W HN 0.374 nan 8.180 nan 0.000 0.551 16 G N 0.673 109.602 108.800 0.215 0.000 2.470 16 G HA2 -0.265 3.042 3.960 -1.087 0.000 0.220 16 G HA3 -0.265 3.042 3.960 -1.087 0.000 0.220 16 G C 1.443 176.364 174.900 0.035 0.000 1.121 16 G CA 0.607 45.771 45.100 0.106 0.000 0.766 16 G HN 0.265 nan 8.290 nan 0.000 0.553 17 K N -0.298 120.141 120.400 0.065 0.000 2.365 17 K HA 0.180 3.848 4.320 -1.087 0.000 0.197 17 K C 0.364 177.007 176.600 0.072 0.000 1.042 17 K CA -0.222 56.138 56.287 0.122 0.000 0.987 17 K CB 0.561 33.225 32.500 0.274 0.000 0.779 17 K HN 0.133 nan 8.250 nan 0.000 0.484 18 V N 3.216 123.060 119.914 -0.117 0.000 2.583 18 V HA 0.021 3.488 4.120 -1.087 0.000 0.287 18 V C -0.081 175.792 176.094 -0.368 0.000 1.051 18 V CA -0.685 61.412 62.300 -0.338 0.000 1.010 18 V CB 0.964 32.290 31.823 -0.828 0.000 0.988 18 V HN 0.253 nan 8.190 nan 0.000 0.478 19 N N 4.211 122.704 118.700 -0.346 0.000 2.439 19 N HA 0.158 4.246 4.740 -1.087 0.000 0.243 19 N C 0.886 176.241 175.510 -0.259 0.000 1.088 19 N CA -0.159 52.738 53.050 -0.256 0.000 0.940 19 N CB 1.634 39.995 38.487 -0.212 0.000 1.180 19 N HN 0.423 nan 8.380 nan 0.000 0.505 20 V N 1.565 121.355 119.914 -0.207 0.000 2.343 20 V HA -0.217 3.251 4.120 -1.087 0.000 0.247 20 V C 1.392 177.462 176.094 -0.040 0.000 1.051 20 V CA 1.549 63.780 62.300 -0.115 0.000 1.036 20 V CB -0.148 31.702 31.823 0.046 0.000 0.654 20 V HN 0.462 nan 8.190 nan 0.000 0.451 21 D N -0.227 120.149 120.400 -0.040 0.000 2.117 21 D HA -0.184 3.803 4.640 -1.087 0.000 0.197 21 D C 2.153 178.423 176.300 -0.051 0.000 0.987 21 D CA 1.624 55.608 54.000 -0.026 0.000 0.829 21 D CB -0.126 40.657 40.800 -0.028 0.000 0.961 21 D HN 0.588 nan 8.370 nan 0.000 0.460 22 E N 0.562 120.707 120.200 -0.092 0.000 2.031 22 E HA -0.128 3.570 4.350 -1.087 0.000 0.193 22 E C 2.018 178.550 176.600 -0.113 0.000 0.994 22 E CA 0.968 57.302 56.400 -0.110 0.000 0.800 22 E CB -0.210 29.396 29.700 -0.156 0.000 0.752 22 E HN -0.002 nan 8.360 nan 0.000 0.447 23 V N 0.510 120.330 119.914 -0.156 0.000 2.407 23 V HA -0.174 3.293 4.120 -1.087 0.000 0.248 23 V C 2.275 178.347 176.094 -0.038 0.000 1.055 23 V CA 1.868 64.087 62.300 -0.135 0.000 1.049 23 V CB -0.976 30.728 31.823 -0.198 0.000 0.662 23 V HN 0.541 nan 8.190 nan 0.000 0.455 24 G N 0.020 108.819 108.800 -0.002 0.000 2.402 24 G HA2 -0.132 3.176 3.960 -1.087 0.000 0.216 24 G HA3 -0.132 3.176 3.960 -1.087 0.000 0.216 24 G C 1.630 176.564 174.900 0.057 0.000 1.162 24 G CA 0.864 45.995 45.100 0.051 0.000 0.777 24 G HN 0.572 nan 8.290 nan 0.000 0.539 25 G N 0.517 109.328 108.800 0.018 0.000 2.422 25 G HA2 -0.140 3.167 3.960 -1.087 0.000 0.218 25 G HA3 -0.140 3.167 3.960 -1.087 0.000 0.218 25 G C 1.611 176.533 174.900 0.036 0.000 1.146 25 G CA 1.339 46.454 45.100 0.025 0.000 0.769 25 G HN 0.498 nan 8.290 nan 0.000 0.547 26 E N 0.924 121.128 120.200 0.007 0.000 2.047 26 E HA 0.077 3.774 4.350 -1.087 0.000 0.191 26 E C 2.680 179.287 176.600 0.012 0.000 0.987 26 E CA 1.451 57.852 56.400 0.001 0.000 0.799 26 E CB -0.522 29.164 29.700 -0.024 0.000 0.752 26 E HN 0.260 nan 8.360 nan 0.000 0.449 27 A N -0.603 122.229 122.820 0.021 0.000 1.898 27 A HA -0.148 3.519 4.320 -1.087 0.000 0.216 27 A C 2.179 179.777 177.584 0.022 0.000 1.181 27 A CA 1.449 53.494 52.037 0.013 0.000 0.620 27 A CB -0.994 18.012 19.000 0.010 0.000 0.819 27 A HN 0.475 nan 8.150 nan 0.000 0.442 28 Y N 0.512 120.790 120.300 -0.036 0.000 2.200 28 Y HA -0.022 4.501 4.550 -0.045 0.000 0.290 28 Y C 2.610 178.472 175.900 -0.063 0.000 1.137 28 Y CA 1.203 59.275 58.100 -0.046 0.000 1.163 28 Y CB -0.554 37.876 38.460 -0.050 0.000 0.988 28 Y HN 0.302 nan 8.280 nan 0.000 0.518 29 G N -0.340 108.508 108.800 0.081 0.000 2.421 29 G HA2 -0.256 3.051 3.960 -1.087 0.000 0.216 29 G HA3 -0.256 3.051 3.960 -1.087 0.000 0.216 29 G C 1.754 176.623 174.900 -0.051 0.000 1.171 29 G CA 0.824 45.931 45.100 0.013 0.000 0.775 29 G HN 0.297 nan 8.290 nan 0.000 0.543 30 R N -0.578 119.888 120.500 -0.057 0.000 2.120 30 R HA 0.005 3.693 4.340 -1.087 0.000 0.234 30 R C 2.474 178.695 176.300 -0.132 0.000 1.123 30 R CA 0.967 57.011 56.100 -0.093 0.000 0.975 30 R CB -0.469 29.785 30.300 -0.077 0.000 0.866 30 R HN 0.378 nan 8.270 nan 0.000 0.446 31 L N 0.828 121.967 121.223 -0.139 0.000 2.012 31 L HA -0.185 3.503 4.340 -1.087 0.000 0.210 31 L C 1.772 178.538 176.870 -0.172 0.000 1.073 31 L CA 1.766 56.522 54.840 -0.141 0.000 0.748 31 L CB -0.335 41.531 42.059 -0.321 0.000 0.891 31 L HN 0.059 nan 8.230 nan 0.000 0.431 32 L N -1.561 119.552 121.223 -0.183 0.000 2.217 32 L HA -0.088 3.599 4.340 -1.087 0.000 0.211 32 L C 2.283 179.074 176.870 -0.133 0.000 1.107 32 L CA 0.996 55.757 54.840 -0.132 0.000 0.783 32 L CB -0.716 41.295 42.059 -0.079 0.000 0.919 32 L HN 0.103 nan 8.230 nan 0.000 0.442 33 V N -1.848 117.979 119.914 -0.145 0.000 2.331 33 V HA -0.144 3.324 4.120 -1.087 0.000 0.242 33 V C 2.250 178.201 176.094 -0.239 0.000 1.034 33 V CA 1.173 63.385 62.300 -0.147 0.000 1.027 33 V CB -0.098 31.655 31.823 -0.117 0.000 0.667 33 V HN 0.174 nan 8.190 nan 0.000 0.457 34 V N -1.411 118.285 119.914 -0.363 0.000 2.453 34 V HA -0.114 3.354 4.120 -1.087 0.000 0.247 34 V C 0.793 176.333 176.094 -0.923 0.000 1.048 34 V CA 1.334 63.255 62.300 -0.632 0.000 1.049 34 V CB -0.559 30.803 31.823 -0.767 0.000 0.672 34 V HN 0.613 nan 8.190 nan 0.000 0.457 35 Y N 0.368 120.377 120.300 -0.484 0.000 2.747 35 Y HA 0.385 4.252 4.550 -1.138 0.000 0.362 35 Y C -1.761 173.549 175.900 -0.984 0.000 1.026 35 Y CA -2.888 54.552 58.100 -1.101 0.000 1.135 35 Y CB 0.449 38.247 38.460 -1.103 0.000 1.175 35 Y HN 0.164 nan 8.280 nan 0.000 0.643 36 P HA -0.137 nan 4.420 nan 0.000 0.230 36 P C 1.019 178.331 177.300 0.020 0.000 1.158 36 P CA 1.045 64.073 63.100 -0.121 0.000 0.769 36 P CB -0.081 31.620 31.700 0.001 0.000 0.807 37 W N 1.015 122.350 121.300 0.059 0.000 2.468 37 W HA -0.087 3.967 4.660 -1.011 0.000 0.262 37 W C 1.626 178.154 176.519 0.015 0.000 1.241 37 W CA 1.389 58.743 57.345 0.016 0.000 1.232 37 W CB -2.401 27.064 29.460 0.008 0.000 1.124 37 W HN -0.066 nan 8.180 nan 0.000 0.597 38 T N -1.353 113.121 114.554 -0.134 0.000 3.007 38 T HA -0.198 3.499 4.350 -1.087 0.000 0.270 38 T C 1.495 176.329 174.700 0.223 0.000 1.107 38 T CA 1.502 63.645 62.100 0.070 0.000 1.118 38 T CB -0.571 68.291 68.868 -0.010 0.000 0.889 38 T HN 0.483 nan 8.240 nan 0.000 0.506 39 Q N 1.035 120.918 119.800 0.137 0.000 2.439 39 Q HA -0.073 3.615 4.340 -1.087 0.000 0.211 39 Q C 2.468 178.498 176.000 0.049 0.000 0.978 39 Q CA 0.988 56.913 55.803 0.203 0.000 0.897 39 Q CB -0.336 28.473 28.738 0.118 0.000 0.956 39 Q HN 0.784 nan 8.270 nan 0.000 0.483 40 R N -0.129 120.280 120.500 -0.151 0.000 2.200 40 R HA -0.133 3.554 4.340 -1.087 0.000 0.234 40 R C 0.841 176.800 176.300 -0.569 0.000 1.127 40 R CA 1.340 57.216 56.100 -0.373 0.000 0.989 40 R CB -0.334 29.665 30.300 -0.501 0.000 0.869 40 R HN 0.169 nan 8.270 nan 0.000 0.459 41 F N -0.315 119.391 119.950 -0.407 0.000 2.765 41 F HA 0.250 4.105 4.527 -1.119 0.000 0.302 41 F C 0.262 175.368 175.800 -1.156 0.000 1.111 41 F CA -0.108 57.413 58.000 -0.799 0.000 1.359 41 F CB 0.353 38.695 39.000 -1.098 0.000 1.097 41 F HN -0.106 nan 8.300 nan 0.000 0.577 42 F N -0.933 118.943 119.950 -0.123 0.000 2.841 42 F HA 0.293 4.215 4.527 -1.008 0.000 0.358 42 F C 1.446 177.158 175.800 -0.146 0.000 1.261 42 F CA -0.744 57.004 58.000 -0.421 0.000 1.233 42 F CB -0.163 38.446 39.000 -0.651 0.000 1.008 42 F HN -0.216 nan 8.300 nan 0.000 0.507 43 E N 0.895 121.099 120.200 0.007 0.000 2.265 43 E HA -0.155 3.542 4.350 -1.087 0.000 0.196 43 E C 2.099 178.789 176.600 0.150 0.000 0.996 43 E CA 1.593 58.034 56.400 0.069 0.000 0.832 43 E CB 0.078 29.789 29.700 0.019 0.000 0.756 43 E HN 0.271 nan 8.360 nan 0.000 0.491 44 S N -1.088 114.748 115.700 0.227 0.000 2.605 44 S HA 0.057 3.875 4.470 -1.087 0.000 0.217 44 S C 1.007 175.860 174.600 0.421 0.000 0.958 44 S CA -0.363 58.006 58.200 0.281 0.000 0.919 44 S CB -0.239 63.116 63.200 0.259 0.000 0.780 44 S HN 0.084 nan 8.310 nan 0.000 0.507 45 F N 2.889 122.927 119.950 0.146 0.000 2.811 45 F HA 0.414 4.285 4.527 -1.094 0.000 0.301 45 F C 1.851 177.700 175.800 0.081 0.000 1.151 45 F CA -0.363 57.714 58.000 0.128 0.000 1.412 45 F CB -0.502 38.600 39.000 0.170 0.000 1.113 45 F HN 0.505 nan 8.300 nan 0.000 0.579 46 G N 0.031 108.968 108.800 0.229 0.000 2.484 46 G HA2 -0.250 3.058 3.960 -1.087 0.000 0.225 46 G HA3 -0.250 3.058 3.960 -1.087 0.000 0.225 46 G C -0.736 174.237 174.900 0.123 0.000 1.250 46 G CA -0.379 44.799 45.100 0.130 0.000 0.926 46 G HN 0.135 nan 8.290 nan 0.000 0.581 47 D N 1.156 121.607 120.400 0.084 0.000 2.358 47 D HA 0.449 4.437 4.640 -1.087 0.000 0.258 47 D C 1.176 177.522 176.300 0.077 0.000 1.223 47 D CA 0.152 54.193 54.000 0.068 0.000 0.886 47 D CB 0.182 41.008 40.800 0.044 0.000 1.120 47 D HN 0.471 nan 8.370 nan 0.000 0.482 48 L N 2.748 124.017 121.223 0.077 0.000 3.267 48 L HA 0.141 3.828 4.340 -1.087 0.000 0.289 48 L C 1.628 178.526 176.870 0.047 0.000 1.260 48 L CA -0.198 54.684 54.840 0.071 0.000 1.034 48 L CB 0.401 42.517 42.059 0.096 0.000 1.413 48 L HN 0.198 nan 8.230 nan 0.000 0.594 49 S N -0.230 115.493 115.700 0.039 0.000 2.428 49 S HA -0.015 3.803 4.470 -1.087 0.000 0.230 49 S C 1.030 175.641 174.600 0.019 0.000 1.014 49 S CA 1.234 59.451 58.200 0.029 0.000 0.957 49 S CB -0.004 63.212 63.200 0.027 0.000 0.784 49 S HN 0.658 nan 8.310 nan 0.000 0.499 50 T N -2.079 112.483 114.554 0.014 0.000 2.883 50 T HA 0.456 4.153 4.350 -1.087 0.000 0.296 50 T C -2.773 171.926 174.700 -0.002 0.000 1.117 50 T CA -1.888 60.214 62.100 0.004 0.000 1.006 50 T CB 1.627 70.497 68.868 0.004 0.000 1.191 50 T HN -0.293 nan 8.240 nan 0.000 0.508 51 P HA -0.036 nan 4.420 nan 0.000 0.215 51 P C 0.688 177.982 177.300 -0.012 0.000 1.153 51 P CA 1.153 64.241 63.100 -0.020 0.000 0.853 51 P CB -0.061 31.620 31.700 -0.030 0.000 0.788 52 D N -0.798 119.598 120.400 -0.007 0.000 2.144 52 D HA -0.110 3.878 4.640 -1.087 0.000 0.199 52 D C 2.035 178.336 176.300 0.002 0.000 0.984 52 D CA 1.456 55.453 54.000 -0.004 0.000 0.834 52 D CB -0.850 39.947 40.800 -0.004 0.000 0.955 52 D HN 0.059 nan 8.370 nan 0.000 0.465 53 A N 0.259 123.083 122.820 0.007 0.000 1.898 53 A HA -0.125 3.543 4.320 -1.087 0.000 0.216 53 A C 2.403 180.000 177.584 0.022 0.000 1.181 53 A CA 1.097 53.143 52.037 0.015 0.000 0.620 53 A CB -0.743 18.270 19.000 0.021 0.000 0.819 53 A HN 0.140 nan 8.150 nan 0.000 0.442 54 V N 0.037 119.963 119.914 0.020 0.000 2.261 54 V HA -0.282 3.185 4.120 -1.087 0.000 0.246 54 V C 2.674 178.781 176.094 0.022 0.000 1.047 54 V CA 2.050 64.367 62.300 0.028 0.000 1.015 54 V CB -0.653 31.177 31.823 0.012 0.000 0.642 54 V HN 0.503 nan 8.190 nan 0.000 0.446 55 M N 0.409 120.014 119.600 0.007 0.000 2.229 55 M HA -0.024 3.803 4.480 -1.087 0.000 0.264 55 M C 2.104 178.406 176.300 0.004 0.000 1.063 55 M CA 1.865 57.167 55.300 0.004 0.000 1.114 55 M CB -1.547 31.050 32.600 -0.004 0.000 1.387 55 M HN 0.451 nan 8.290 nan 0.000 0.420 56 G N -0.011 108.791 108.800 0.003 0.000 3.042 56 G HA2 -0.077 3.230 3.960 -1.087 0.000 0.212 56 G HA3 -0.077 3.230 3.960 -1.087 0.000 0.212 56 G C 0.615 175.513 174.900 -0.002 0.000 1.166 56 G CA -0.250 44.849 45.100 -0.002 0.000 0.767 56 G HN 0.384 nan 8.290 nan 0.000 0.546 57 N N 1.210 119.915 118.700 0.008 0.000 2.452 57 N HA 0.121 4.208 4.740 -1.087 0.000 0.266 57 N C -1.528 173.967 175.510 -0.025 0.000 1.175 57 N CA -1.502 51.551 53.050 0.005 0.000 0.945 57 N CB 2.163 40.676 38.487 0.043 0.000 1.063 57 N HN -0.109 nan 8.380 nan 0.000 0.472 58 P HA -0.078 nan 4.420 nan 0.000 0.218 58 P C 0.727 177.945 177.300 -0.136 0.000 1.149 58 P CA 1.440 64.494 63.100 -0.076 0.000 0.817 58 P CB 0.390 32.047 31.700 -0.072 0.000 0.785 59 K N -0.625 119.644 120.400 -0.217 0.000 2.103 59 K HA -0.028 3.639 4.320 -1.087 0.000 0.204 59 K C 1.977 178.372 176.600 -0.342 0.000 1.052 59 K CA 0.903 56.904 56.287 -0.477 0.000 0.945 59 K CB -0.694 31.260 32.500 -0.910 0.000 0.722 59 K HN -0.018 nan 8.250 nan 0.000 0.443 60 V N 2.070 121.954 119.914 -0.051 0.000 2.295 60 V HA -0.277 3.191 4.120 -1.087 0.000 0.246 60 V C 2.062 178.158 176.094 0.003 0.000 1.049 60 V CA 1.739 64.098 62.300 0.098 0.000 1.024 60 V CB -0.382 31.513 31.823 0.120 0.000 0.648 60 V HN 0.291 nan 8.190 nan 0.000 0.447 61 K N 0.258 120.642 120.400 -0.026 0.000 2.032 61 K HA -0.197 3.470 4.320 -1.087 0.000 0.209 61 K C 2.301 178.863 176.600 -0.064 0.000 1.048 61 K CA 1.687 57.953 56.287 -0.035 0.000 0.927 61 K CB -0.482 31.995 32.500 -0.037 0.000 0.712 61 K HN 0.482 nan 8.250 nan 0.000 0.441 62 A N 1.147 123.912 122.820 -0.092 0.000 1.930 62 A HA -0.237 3.430 4.320 -1.087 0.000 0.217 62 A C 2.149 179.677 177.584 -0.095 0.000 1.175 62 A CA 1.675 53.657 52.037 -0.091 0.000 0.627 62 A CB -0.467 18.464 19.000 -0.115 0.000 0.815 62 A HN 0.293 nan 8.150 nan 0.000 0.443 63 Q N 0.029 119.757 119.800 -0.121 0.000 2.079 63 Q HA -0.019 3.668 4.340 -1.087 0.000 0.200 63 Q C 1.921 177.689 176.000 -0.387 0.000 0.974 63 Q CA 2.242 57.931 55.803 -0.190 0.000 0.840 63 Q CB -1.024 27.635 28.738 -0.131 0.000 0.898 63 Q HN 0.452 nan 8.270 nan 0.000 0.430 64 G N 0.690 109.279 108.800 -0.351 0.000 2.422 64 G HA2 -0.314 2.994 3.960 -1.087 0.000 0.218 64 G HA3 -0.314 2.994 3.960 -1.087 0.000 0.218 64 G C 1.409 176.272 174.900 -0.063 0.000 1.146 64 G CA 0.930 45.905 45.100 -0.208 0.000 0.769 64 G HN 0.451 nan 8.290 nan 0.000 0.547 65 K N 1.323 121.695 120.400 -0.046 0.000 2.057 65 K HA -0.134 3.534 4.320 -1.087 0.000 0.207 65 K C 2.542 179.159 176.600 0.029 0.000 1.049 65 K CA 1.706 57.995 56.287 0.002 0.000 0.931 65 K CB -0.213 32.282 32.500 -0.009 0.000 0.714 65 K HN 0.443 nan 8.250 nan 0.000 0.440 66 K N -0.012 120.390 120.400 0.002 0.000 2.103 66 K HA -0.044 3.624 4.320 -1.087 0.000 0.204 66 K C 1.865 178.515 176.600 0.083 0.000 1.052 66 K CA 1.193 57.507 56.287 0.044 0.000 0.945 66 K CB -0.189 32.333 32.500 0.037 0.000 0.722 66 K HN -0.048 nan 8.250 nan 0.000 0.443 67 V N 1.752 121.692 119.914 0.043 0.000 2.261 67 V HA -0.216 3.251 4.120 -1.087 0.000 0.246 67 V C 2.318 178.526 176.094 0.191 0.000 1.047 67 V CA 1.439 63.804 62.300 0.110 0.000 1.015 67 V CB -0.395 31.458 31.823 0.050 0.000 0.642 67 V HN 0.192 nan 8.190 nan 0.000 0.446 68 L N 0.794 122.123 121.223 0.177 0.000 2.201 68 L HA 0.018 3.706 4.340 -1.087 0.000 0.212 68 L C 2.466 179.555 176.870 0.365 0.000 1.105 68 L CA 1.933 56.940 54.840 0.279 0.000 0.775 68 L CB -1.239 40.959 42.059 0.232 0.000 0.913 68 L HN 0.357 nan 8.230 nan 0.000 0.440 69 G N -1.084 107.865 108.800 0.249 0.000 2.418 69 G HA2 -0.234 3.074 3.960 -1.087 0.000 0.217 69 G HA3 -0.234 3.074 3.960 -1.087 0.000 0.217 69 G C 1.720 176.765 174.900 0.241 0.000 1.158 69 G CA 0.754 45.994 45.100 0.234 0.000 0.771 69 G HN 0.473 nan 8.290 nan 0.000 0.545 70 A N 0.346 123.313 122.820 0.245 0.000 1.898 70 A HA 0.097 3.765 4.320 -1.087 0.000 0.216 70 A C 2.154 179.961 177.584 0.371 0.000 1.181 70 A CA 1.464 53.661 52.037 0.267 0.000 0.620 70 A CB -0.547 18.627 19.000 0.289 0.000 0.819 70 A HN 0.399 nan 8.150 nan 0.000 0.442 71 F N 1.301 121.387 119.950 0.227 0.000 2.095 71 F HA -0.206 3.683 4.527 -1.063 0.000 0.298 71 F C 2.597 178.428 175.800 0.053 0.000 1.104 71 F CA 2.051 60.152 58.000 0.168 0.000 1.232 71 F CB -0.307 38.739 39.000 0.077 0.000 0.987 71 F HN 0.208 nan 8.300 nan 0.000 0.475 72 S N 0.338 116.195 115.700 0.262 0.000 2.365 72 S HA -0.249 3.568 4.470 -1.087 0.000 0.225 72 S C 1.572 176.153 174.600 -0.032 0.000 1.039 72 S CA 1.676 59.960 58.200 0.140 0.000 1.033 72 S CB -0.573 62.939 63.200 0.520 0.000 0.887 72 S HN 0.475 nan 8.310 nan 0.000 0.447 73 D N 0.931 121.354 120.400 0.039 0.000 2.144 73 D HA -0.039 3.949 4.640 -1.087 0.000 0.199 73 D C 2.108 178.329 176.300 -0.130 0.000 0.984 73 D CA 1.201 55.186 54.000 -0.025 0.000 0.834 73 D CB -0.850 39.958 40.800 0.014 0.000 0.955 73 D HN 0.481 nan 8.370 nan 0.000 0.465 74 G N 0.567 109.274 108.800 -0.155 0.000 2.448 74 G HA2 -0.167 3.140 3.960 -1.087 0.000 0.219 74 G HA3 -0.167 3.140 3.960 -1.087 0.000 0.219 74 G C 1.606 176.342 174.900 -0.273 0.000 1.127 74 G CA 0.077 45.045 45.100 -0.220 0.000 0.766 74 G HN 0.280 nan 8.290 nan 0.000 0.552 75 L N 0.533 121.507 121.223 -0.415 0.000 2.549 75 L HA 0.050 3.738 4.340 -1.087 0.000 0.229 75 L C 2.910 179.559 176.870 -0.368 0.000 1.158 75 L CA 0.498 55.062 54.840 -0.459 0.000 0.842 75 L CB -0.124 41.561 42.059 -0.622 0.000 0.952 75 L HN 0.296 nan 8.230 nan 0.000 0.452 76 A N -1.347 121.196 122.820 -0.461 0.000 2.251 76 A HA -0.020 3.647 4.320 -1.087 0.000 0.209 76 A C 0.699 177.805 177.584 -0.797 0.000 1.187 76 A CA 0.388 52.045 52.037 -0.633 0.000 0.823 76 A CB -0.526 18.008 19.000 -0.777 0.000 0.846 76 A HN 0.547 nan 8.150 nan 0.000 0.486 77 H N -1.286 117.685 119.070 -0.166 0.000 2.790 77 H HA 0.341 4.244 4.556 -1.089 0.000 0.232 77 H C 0.775 176.013 175.328 -0.150 0.000 1.313 77 H CA -0.401 55.554 56.048 -0.156 0.000 1.011 77 H CB 0.226 29.875 29.762 -0.188 0.000 2.105 77 H HN 0.230 nan 8.280 nan 0.000 0.580 78 L N 0.083 121.247 121.223 -0.099 0.000 2.265 78 L HA -0.146 3.542 4.340 -1.087 0.000 0.215 78 L C 1.131 177.944 176.870 -0.095 0.000 1.117 78 L CA 1.089 55.859 54.840 -0.116 0.000 0.782 78 L CB 0.064 42.033 42.059 -0.150 0.000 0.914 78 L HN 0.426 nan 8.230 nan 0.000 0.441 79 D N -0.385 119.973 120.400 -0.069 0.000 2.347 79 D HA -0.032 3.956 4.640 -1.087 0.000 0.215 79 D C 0.663 176.911 176.300 -0.086 0.000 0.976 79 D CA 0.744 54.697 54.000 -0.078 0.000 0.884 79 D CB 0.103 40.874 40.800 -0.049 0.000 0.915 79 D HN 0.250 nan 8.370 nan 0.000 0.526 80 N N 0.237 118.898 118.700 -0.064 0.000 2.628 80 N HA 0.133 4.221 4.740 -1.087 0.000 0.299 80 N C 1.055 176.528 175.510 -0.062 0.000 1.834 80 N CA 0.028 53.035 53.050 -0.072 0.000 0.871 80 N CB 1.019 39.459 38.487 -0.078 0.000 1.377 80 N HN 0.069 nan 8.380 nan 0.000 0.493 81 L N 0.311 121.511 121.223 -0.038 0.000 2.093 81 L HA -0.062 3.625 4.340 -1.087 0.000 0.208 81 L C 2.182 179.107 176.870 0.092 0.000 1.085 81 L CA 1.262 56.136 54.840 0.058 0.000 0.755 81 L CB -0.046 42.056 42.059 0.072 0.000 0.904 81 L HN 0.090 nan 8.230 nan 0.000 0.435 82 K N 0.015 120.410 120.400 -0.009 0.000 2.057 82 K HA -0.105 3.563 4.320 -1.087 0.000 0.207 82 K C 2.140 178.749 176.600 0.016 0.000 1.049 82 K CA 1.307 57.587 56.287 -0.011 0.000 0.931 82 K CB -0.440 31.943 32.500 -0.195 0.000 0.714 82 K HN 0.372 nan 8.250 nan 0.000 0.440 83 G N 0.462 109.238 108.800 -0.040 0.000 2.408 83 G HA2 -0.213 3.095 3.960 -1.087 0.000 0.217 83 G HA3 -0.213 3.095 3.960 -1.087 0.000 0.217 83 G C 1.462 176.291 174.900 -0.118 0.000 1.150 83 G CA 1.092 46.156 45.100 -0.061 0.000 0.776 83 G HN 0.199 nan 8.290 nan 0.000 0.542 84 T N 0.750 115.188 114.554 -0.195 0.000 2.759 84 T HA -0.070 3.628 4.350 -1.087 0.000 0.269 84 T C 1.546 175.963 174.700 -0.472 0.000 1.042 84 T CA 0.889 62.750 62.100 -0.398 0.000 1.140 84 T CB -0.248 68.312 68.868 -0.513 0.000 0.864 84 T HN 0.234 nan 8.240 nan 0.000 0.455 85 F N 0.395 120.312 119.950 -0.056 0.000 2.664 85 F HA 0.535 4.414 4.527 -1.080 0.000 0.303 85 F C 1.952 177.748 175.800 -0.006 0.000 1.092 85 F CA -0.856 57.117 58.000 -0.045 0.000 1.305 85 F CB -0.446 38.504 39.000 -0.084 0.000 1.054 85 F HN 0.073 nan 8.300 nan 0.000 0.565 86 A N -0.127 122.766 122.820 0.122 0.000 1.877 86 A HA -0.176 3.491 4.320 -1.087 0.000 0.216 86 A C 2.310 179.957 177.584 0.104 0.000 1.186 86 A CA 2.484 54.594 52.037 0.121 0.000 0.620 86 A CB -1.091 17.955 19.000 0.078 0.000 0.822 86 A HN 0.292 nan 8.150 nan 0.000 0.443 87 T N 0.438 115.033 114.554 0.069 0.000 2.746 87 T HA -0.074 3.624 4.350 -1.087 0.000 0.267 87 T C 1.787 176.553 174.700 0.111 0.000 1.039 87 T CA 1.445 63.584 62.100 0.064 0.000 1.142 87 T CB -0.359 68.527 68.868 0.030 0.000 0.866 87 T HN 0.355 nan 8.240 nan 0.000 0.444 88 L N 0.819 122.141 121.223 0.164 0.000 2.141 88 L HA -0.069 3.619 4.340 -1.087 0.000 0.209 88 L C 2.857 179.907 176.870 0.301 0.000 1.094 88 L CA 0.808 55.804 54.840 0.260 0.000 0.763 88 L CB -0.531 41.710 42.059 0.303 0.000 0.908 88 L HN 0.293 nan 8.230 nan 0.000 0.437 89 S N -0.018 115.810 115.700 0.213 0.000 2.348 89 S HA -0.278 3.539 4.470 -1.087 0.000 0.221 89 S C 1.956 176.653 174.600 0.161 0.000 1.033 89 S CA 1.848 60.189 58.200 0.236 0.000 1.010 89 S CB -0.123 63.222 63.200 0.241 0.000 0.891 89 S HN 0.481 nan 8.310 nan 0.000 0.442 90 E N -0.090 120.168 120.200 0.096 0.000 2.085 90 E HA -0.202 3.496 4.350 -1.087 0.000 0.194 90 E C 2.128 178.716 176.600 -0.020 0.000 0.994 90 E CA 1.470 57.880 56.400 0.017 0.000 0.801 90 E CB -0.315 29.401 29.700 0.026 0.000 0.743 90 E HN 0.492 nan 8.360 nan 0.000 0.453 91 L N 0.575 121.821 121.223 0.039 0.000 2.012 91 L HA -0.195 3.492 4.340 -1.087 0.000 0.210 91 L C 2.029 178.845 176.870 -0.091 0.000 1.073 91 L CA 2.192 57.019 54.840 -0.022 0.000 0.748 91 L CB -0.585 41.481 42.059 0.012 0.000 0.891 91 L HN 0.202 nan 8.230 nan 0.000 0.431 92 H N -1.372 117.692 119.070 -0.010 0.000 2.423 92 H HA -0.128 3.769 4.556 -1.098 0.000 0.297 92 H C 2.394 177.639 175.328 -0.139 0.000 1.075 92 H CA 1.775 57.853 56.048 0.050 0.000 1.342 92 H CB -0.452 29.530 29.762 0.366 0.000 1.395 92 H HN 0.696 nan 8.280 nan 0.000 0.530 93 C N -0.507 118.550 119.300 -0.405 0.000 2.544 93 C HA 0.014 3.822 4.460 -1.087 0.000 0.280 93 C C 2.119 176.857 174.990 -0.420 0.000 1.295 93 C CA 0.455 59.013 59.018 -0.767 0.000 1.702 93 C CB -0.216 26.646 27.740 -1.463 0.000 2.090 93 C HN 0.353 nan 8.230 nan 0.000 0.493 94 D N 0.930 121.149 120.400 -0.303 0.000 2.162 94 D HA -0.045 3.943 4.640 -1.087 0.000 0.203 94 D C 2.155 178.226 176.300 -0.382 0.000 0.967 94 D CA 1.358 55.236 54.000 -0.203 0.000 0.840 94 D CB -0.296 40.480 40.800 -0.039 0.000 0.972 94 D HN 0.725 nan 8.370 nan 0.000 0.482 95 K N -0.026 120.136 120.400 -0.397 0.000 2.240 95 K HA 0.148 3.816 4.320 -1.087 0.000 0.202 95 K C 1.843 178.171 176.600 -0.453 0.000 1.053 95 K CA 0.098 56.181 56.287 -0.340 0.000 0.973 95 K CB 0.311 32.711 32.500 -0.167 0.000 0.924 95 K HN -0.009 nan 8.250 nan 0.000 0.477 96 L N 0.093 121.069 121.223 -0.410 0.000 2.477 96 L HA 0.143 3.830 4.340 -1.087 0.000 0.220 96 L C -0.306 176.488 176.870 -0.127 0.000 1.106 96 L CA 0.189 54.882 54.840 -0.246 0.000 0.851 96 L CB -0.301 41.583 42.059 -0.290 0.000 0.994 96 L HN 0.356 nan 8.230 nan 0.000 0.462 97 H N -1.394 117.690 119.070 0.024 0.000 2.692 97 H HA -0.115 3.788 4.556 -1.089 0.000 0.316 97 H C -0.475 174.960 175.328 0.177 0.000 1.176 97 H CA -0.197 55.907 56.048 0.092 0.000 1.142 97 H CB -1.883 27.934 29.762 0.091 0.000 1.475 97 H HN 0.020 nan 8.280 nan 0.000 0.423 98 V N 1.181 121.180 119.914 0.142 0.000 2.364 98 V HA 0.061 3.529 4.120 -1.087 0.000 0.272 98 V C 0.762 176.876 176.094 0.035 0.000 1.036 98 V CA -0.602 61.643 62.300 -0.091 0.000 0.880 98 V CB 1.431 33.064 31.823 -0.316 0.000 0.991 98 V HN 0.405 nan 8.190 nan 0.000 0.460 99 D N 7.575 128.007 120.400 0.053 0.000 2.487 99 D HA 0.064 4.052 4.640 -1.087 0.000 0.243 99 D C -1.582 174.458 176.300 -0.433 0.000 1.154 99 D CA -1.570 52.385 54.000 -0.075 0.000 0.876 99 D CB 1.819 42.637 40.800 0.029 0.000 1.161 99 D HN 0.232 nan 8.370 nan 0.000 0.478 100 P HA -0.098 nan 4.420 nan 0.000 0.225 100 P C 0.926 177.916 177.300 -0.516 0.000 1.148 100 P CA 0.558 63.166 63.100 -0.821 0.000 0.779 100 P CB 0.296 31.694 31.700 -0.504 0.000 0.780 101 E N -0.049 119.971 120.200 -0.300 0.000 2.171 101 E HA -0.216 3.481 4.350 -1.087 0.000 0.197 101 E C 1.545 178.028 176.600 -0.194 0.000 0.997 101 E CA 1.206 57.505 56.400 -0.169 0.000 0.810 101 E CB -1.107 28.545 29.700 -0.079 0.000 0.738 101 E HN 0.443 nan 8.360 nan 0.000 0.467 102 N N -0.036 118.487 118.700 -0.295 0.000 2.149 102 N HA -0.153 3.935 4.740 -1.087 0.000 0.188 102 N C 1.569 176.976 175.510 -0.172 0.000 1.019 102 N CA 1.175 54.080 53.050 -0.242 0.000 0.857 102 N CB -0.276 38.057 38.487 -0.255 0.000 0.997 102 N HN 0.101 nan 8.380 nan 0.000 0.426 103 F N 1.032 120.928 119.950 -0.090 0.000 2.171 103 F HA -0.020 3.842 4.527 -1.109 0.000 0.300 103 F C 2.487 178.231 175.800 -0.094 0.000 1.090 103 F CA 0.682 58.620 58.000 -0.102 0.000 1.293 103 F CB -0.695 38.223 39.000 -0.136 0.000 1.013 103 F HN 0.031 nan 8.300 nan 0.000 0.486 104 R N 1.494 122.029 120.500 0.058 0.000 2.073 104 R HA -0.147 3.540 4.340 -1.087 0.000 0.234 104 R C 2.141 178.409 176.300 -0.053 0.000 1.134 104 R CA 1.518 57.620 56.100 0.002 0.000 0.952 104 R CB -0.955 29.330 30.300 -0.025 0.000 0.850 104 R HN 0.333 nan 8.270 nan 0.000 0.433 105 L N 0.891 122.031 121.223 -0.137 0.000 2.012 105 L HA -0.218 3.469 4.340 -1.087 0.000 0.210 105 L C 2.664 179.459 176.870 -0.126 0.000 1.073 105 L CA 0.969 55.646 54.840 -0.272 0.000 0.748 105 L CB -0.606 41.161 42.059 -0.487 0.000 0.891 105 L HN 0.195 nan 8.230 nan 0.000 0.431 106 L N 0.341 121.519 121.223 -0.074 0.000 2.046 106 L HA -0.074 3.613 4.340 -1.087 0.000 0.208 106 L C 2.366 179.220 176.870 -0.026 0.000 1.077 106 L CA 2.111 56.922 54.840 -0.048 0.000 0.747 106 L CB -1.116 40.935 42.059 -0.013 0.000 0.896 106 L HN 0.139 nan 8.230 nan 0.000 0.432 107 G N -0.131 108.668 108.800 -0.002 0.000 2.440 107 G HA2 -0.379 2.929 3.960 -1.087 0.000 0.218 107 G HA3 -0.379 2.929 3.960 -1.087 0.000 0.218 107 G C 1.260 176.185 174.900 0.042 0.000 1.154 107 G CA 1.012 46.123 45.100 0.018 0.000 0.767 107 G HN 0.681 nan 8.290 nan 0.000 0.552 108 N N 0.834 119.557 118.700 0.039 0.000 2.354 108 N HA -0.071 4.017 4.740 -1.087 0.000 0.179 108 N C 2.063 177.616 175.510 0.071 0.000 1.021 108 N CA 1.770 54.861 53.050 0.069 0.000 0.887 108 N CB -0.709 37.820 38.487 0.069 0.000 0.974 108 N HN 0.441 nan 8.380 nan 0.000 0.437 109 V N -1.698 118.253 119.914 0.062 0.000 2.427 109 V HA -0.055 3.412 4.120 -1.087 0.000 0.248 109 V C 2.217 178.311 176.094 -0.000 0.000 1.051 109 V CA 1.050 63.375 62.300 0.042 0.000 1.048 109 V CB -1.019 30.828 31.823 0.039 0.000 0.666 109 V HN 0.261 nan 8.190 nan 0.000 0.456 110 L N 0.556 121.770 121.223 -0.015 0.000 2.042 110 L HA -0.073 3.614 4.340 -1.087 0.000 0.210 110 L C 2.494 179.344 176.870 -0.033 0.000 1.076 110 L CA 2.138 56.955 54.840 -0.038 0.000 0.749 110 L CB -0.707 41.296 42.059 -0.093 0.000 0.893 110 L HN 0.180 nan 8.230 nan 0.000 0.432 111 V N -1.111 118.820 119.914 0.029 0.000 2.332 111 V HA -0.371 3.096 4.120 -1.087 0.000 0.248 111 V C 2.648 178.692 176.094 -0.083 0.000 1.055 111 V CA 1.955 64.288 62.300 0.056 0.000 1.038 111 V CB -0.871 31.082 31.823 0.217 0.000 0.651 111 V HN 0.654 nan 8.190 nan 0.000 0.450 112 C N -0.729 118.558 119.300 -0.021 0.000 2.429 112 C HA -0.110 3.697 4.460 -1.087 0.000 0.277 112 C C 2.751 177.693 174.990 -0.081 0.000 1.262 112 C CA 0.862 59.855 59.018 -0.041 0.000 1.733 112 C CB -0.871 26.857 27.740 -0.020 0.000 2.010 112 C HN 0.450 nan 8.230 nan 0.000 0.483 113 V N 0.646 120.515 119.914 -0.074 0.000 2.343 113 V HA -0.180 3.288 4.120 -1.087 0.000 0.247 113 V C 2.354 178.384 176.094 -0.107 0.000 1.051 113 V CA 1.601 63.875 62.300 -0.043 0.000 1.036 113 V CB -0.598 31.201 31.823 -0.040 0.000 0.654 113 V HN 0.383 nan 8.190 nan 0.000 0.451 114 L N 0.566 121.631 121.223 -0.262 0.000 2.012 114 L HA -0.150 3.537 4.340 -1.087 0.000 0.210 114 L C 2.650 179.191 176.870 -0.549 0.000 1.073 114 L CA 2.393 56.990 54.840 -0.405 0.000 0.748 114 L CB -1.585 39.977 42.059 -0.827 0.000 0.891 114 L HN 0.307 nan 8.230 nan 0.000 0.431 115 A N -1.523 120.812 122.820 -0.809 0.000 1.902 115 A HA -0.285 3.382 4.320 -1.087 0.000 0.217 115 A C 2.328 179.907 177.584 -0.008 0.000 1.181 115 A CA 1.825 53.652 52.037 -0.351 0.000 0.623 115 A CB -0.852 18.104 19.000 -0.074 0.000 0.818 115 A HN 0.540 nan 8.150 nan 0.000 0.443 116 H N -1.101 117.896 119.070 -0.122 0.000 2.387 116 H HA -0.161 3.741 4.556 -1.091 0.000 0.299 116 H C 1.977 177.250 175.328 -0.091 0.000 1.090 116 H CA 2.052 58.055 56.048 -0.075 0.000 1.332 116 H CB -0.438 29.282 29.762 -0.070 0.000 1.386 116 H HN 0.718 nan 8.280 nan 0.000 0.516 117 H N -1.125 117.812 119.070 -0.223 0.000 2.333 117 H HA -0.099 3.805 4.556 -1.086 0.000 0.302 117 H C 1.193 176.272 175.328 -0.415 0.000 1.075 117 H CA 1.562 57.351 56.048 -0.432 0.000 1.348 117 H CB -0.128 29.274 29.762 -0.600 0.000 1.393 117 H HN 0.357 nan 8.280 nan 0.000 0.509 118 F N 0.397 120.251 119.950 -0.161 0.000 2.754 118 F HA 0.175 4.047 4.527 -1.091 0.000 0.297 118 F C 1.967 177.742 175.800 -0.042 0.000 1.122 118 F CA 0.636 58.574 58.000 -0.104 0.000 1.400 118 F CB 0.000 39.045 39.000 0.074 0.000 1.117 118 F HN 0.405 nan 8.300 nan 0.000 0.587 119 G N 1.772 110.643 108.800 0.118 0.000 2.634 119 G HA2 -0.467 2.840 3.960 -1.087 0.000 0.309 119 G HA3 -0.467 2.840 3.960 -1.087 0.000 0.309 119 G C 1.342 176.346 174.900 0.172 0.000 1.265 119 G CA 0.769 45.935 45.100 0.110 0.000 0.998 119 G HN 0.465 nan 8.290 nan 0.000 0.551 120 K N 0.521 120.991 120.400 0.116 0.000 2.360 120 K HA 0.027 3.694 4.320 -1.087 0.000 0.201 120 K C 1.702 178.375 176.600 0.122 0.000 1.046 120 K CA 2.012 58.364 56.287 0.109 0.000 0.945 120 K CB -0.026 32.515 32.500 0.068 0.000 0.750 120 K HN 0.427 nan 8.250 nan 0.000 0.464 121 E N 0.596 120.889 120.200 0.154 0.000 2.347 121 E HA -0.093 3.605 4.350 -1.087 0.000 0.196 121 E C -0.109 176.581 176.600 0.150 0.000 1.008 121 E CA 0.388 56.868 56.400 0.132 0.000 0.852 121 E CB -0.117 29.669 29.700 0.143 0.000 0.783 121 E HN 0.326 nan 8.360 nan 0.000 0.505 122 F N 3.198 123.185 119.950 0.061 0.000 2.626 122 F HA 0.038 3.916 4.527 -1.081 0.000 0.353 122 F C 0.660 176.488 175.800 0.047 0.000 1.230 122 F CA -0.518 57.505 58.000 0.039 0.000 1.298 122 F CB -0.406 38.651 39.000 0.095 0.000 1.670 122 F HN -0.252 nan 8.300 nan 0.000 0.633 123 T N 1.501 115.984 114.554 -0.118 0.000 2.766 123 T HA 0.202 3.900 4.350 -1.087 0.000 0.295 123 T C -1.600 172.991 174.700 -0.182 0.000 1.024 123 T CA -1.422 60.623 62.100 -0.091 0.000 1.018 123 T CB 1.034 69.867 68.868 -0.059 0.000 1.002 123 T HN 0.152 nan 8.240 nan 0.000 0.532 124 P HA -0.015 nan 4.420 nan 0.000 0.216 124 P C -1.489 175.744 177.300 -0.110 0.000 1.153 124 P CA 1.217 64.266 63.100 -0.085 0.000 0.858 124 P CB -1.138 30.544 31.700 -0.029 0.000 0.789 125 P HA -0.111 nan 4.420 nan 0.000 0.215 125 P C 1.618 178.853 177.300 -0.108 0.000 1.153 125 P CA 1.095 64.149 63.100 -0.077 0.000 0.853 125 P CB -0.421 31.248 31.700 -0.052 0.000 0.788 126 V N -0.156 119.652 119.914 -0.177 0.000 2.358 126 V HA -0.263 3.204 4.120 -1.087 0.000 0.246 126 V C 2.684 178.600 176.094 -0.297 0.000 1.047 126 V CA 1.863 64.048 62.300 -0.192 0.000 1.035 126 V CB -1.217 30.453 31.823 -0.256 0.000 0.658 126 V HN 0.194 nan 8.190 nan 0.000 0.452 127 Q N 0.130 119.552 119.800 -0.630 0.000 2.096 127 Q HA -0.244 3.444 4.340 -1.087 0.000 0.204 127 Q C 2.246 178.226 176.000 -0.034 0.000 0.982 127 Q CA 2.168 57.697 55.803 -0.456 0.000 0.850 127 Q CB -0.295 28.256 28.738 -0.311 0.000 0.901 127 Q HN 0.620 nan 8.270 nan 0.000 0.422 128 A N 0.827 123.618 122.820 -0.049 0.000 1.908 128 A HA -0.148 3.520 4.320 -1.087 0.000 0.218 128 A C 2.310 179.906 177.584 0.019 0.000 1.181 128 A CA 1.795 53.835 52.037 0.004 0.000 0.627 128 A CB -1.049 17.943 19.000 -0.013 0.000 0.818 128 A HN 0.591 nan 8.150 nan 0.000 0.445 129 A N -1.412 121.406 122.820 -0.002 0.000 1.883 129 A HA -0.131 3.536 4.320 -1.087 0.000 0.217 129 A C 2.104 179.648 177.584 -0.067 0.000 1.186 129 A CA 1.664 53.673 52.037 -0.046 0.000 0.624 129 A CB -0.877 18.077 19.000 -0.076 0.000 0.822 129 A HN 0.593 nan 8.150 nan 0.000 0.444 130 Y N -0.726 119.611 120.300 0.061 0.000 2.224 130 Y HA -0.218 3.678 4.550 -1.090 0.000 0.289 130 Y C 2.773 178.758 175.900 0.141 0.000 1.146 130 Y CA 1.864 60.058 58.100 0.157 0.000 1.182 130 Y CB -0.277 38.371 38.460 0.315 0.000 0.983 130 Y HN 0.371 nan 8.280 nan 0.000 0.524 131 Q N 0.624 120.560 119.800 0.227 0.000 2.084 131 Q HA -0.188 3.500 4.340 -1.087 0.000 0.202 131 Q C 1.943 177.997 176.000 0.090 0.000 0.978 131 Q CA 1.809 57.706 55.803 0.157 0.000 0.844 131 Q CB -0.074 28.738 28.738 0.122 0.000 0.898 131 Q HN 0.315 nan 8.270 nan 0.000 0.426 132 K N -1.221 119.207 120.400 0.046 0.000 2.057 132 K HA -0.082 3.585 4.320 -1.087 0.000 0.206 132 K C 1.941 178.536 176.600 -0.008 0.000 1.050 132 K CA 1.286 57.579 56.287 0.009 0.000 0.935 132 K CB -0.095 32.397 32.500 -0.014 0.000 0.715 132 K HN 0.031 nan 8.250 nan 0.000 0.439 133 V N 1.102 120.998 119.914 -0.030 0.000 2.307 133 V HA -0.233 3.234 4.120 -1.087 0.000 0.245 133 V C 2.290 178.412 176.094 0.047 0.000 1.045 133 V CA 1.920 64.185 62.300 -0.058 0.000 1.024 133 V CB -0.475 31.241 31.823 -0.179 0.000 0.651 133 V HN 0.270 nan 8.190 nan 0.000 0.449 134 V N -0.669 119.338 119.914 0.156 0.000 2.427 134 V HA -0.127 3.341 4.120 -1.087 0.000 0.248 134 V C 2.460 178.605 176.094 0.085 0.000 1.051 134 V CA 1.872 64.286 62.300 0.189 0.000 1.048 134 V CB -1.350 30.587 31.823 0.191 0.000 0.666 134 V HN 0.378 nan 8.190 nan 0.000 0.456 135 A N 1.434 124.288 122.820 0.058 0.000 1.902 135 A HA 0.061 3.728 4.320 -1.087 0.000 0.217 135 A C 2.411 179.993 177.584 -0.004 0.000 1.181 135 A CA 1.976 54.029 52.037 0.028 0.000 0.623 135 A CB -1.521 17.495 19.000 0.027 0.000 0.818 135 A HN 0.711 nan 8.150 nan 0.000 0.443 136 G N -0.636 108.152 108.800 -0.020 0.000 2.422 136 G HA2 -0.084 3.224 3.960 -1.087 0.000 0.218 136 G HA3 -0.084 3.224 3.960 -1.087 0.000 0.218 136 G C 1.491 176.343 174.900 -0.080 0.000 1.146 136 G CA 1.223 46.293 45.100 -0.050 0.000 0.769 136 G HN 0.316 nan 8.290 nan 0.000 0.547 137 V N 1.525 121.377 119.914 -0.102 0.000 2.307 137 V HA -0.109 3.358 4.120 -1.087 0.000 0.245 137 V C 3.322 179.227 176.094 -0.315 0.000 1.045 137 V CA 1.961 64.108 62.300 -0.256 0.000 1.024 137 V CB -0.860 30.824 31.823 -0.232 0.000 0.651 137 V HN 0.464 nan 8.190 nan 0.000 0.449 138 A N 0.503 123.234 122.820 -0.150 0.000 1.908 138 A HA -0.307 3.361 4.320 -1.087 0.000 0.218 138 A C 2.069 179.625 177.584 -0.048 0.000 1.181 138 A CA 2.431 54.418 52.037 -0.083 0.000 0.627 138 A CB -0.899 18.136 19.000 0.058 0.000 0.818 138 A HN 0.632 nan 8.150 nan 0.000 0.445 139 N N -0.017 118.663 118.700 -0.034 0.000 2.166 139 N HA -0.060 4.027 4.740 -1.087 0.000 0.186 139 N C 1.704 177.218 175.510 0.007 0.000 1.019 139 N CA 1.800 54.851 53.050 0.001 0.000 0.856 139 N CB -0.318 38.164 38.487 -0.007 0.000 0.993 139 N HN 0.357 nan 8.380 nan 0.000 0.426 140 A N 0.459 123.247 122.820 -0.052 0.000 1.898 140 A HA -0.053 3.615 4.320 -1.087 0.000 0.216 140 A C 2.232 179.824 177.584 0.012 0.000 1.181 140 A CA 0.880 52.916 52.037 -0.002 0.000 0.620 140 A CB -0.827 18.196 19.000 0.038 0.000 0.819 140 A HN 0.433 nan 8.150 nan 0.000 0.442 141 L N -0.976 120.116 121.223 -0.218 0.000 2.291 141 L HA -0.064 3.623 4.340 -1.087 0.000 0.214 141 L C 2.530 179.445 176.870 0.075 0.000 1.120 141 L CA 0.927 55.589 54.840 -0.297 0.000 0.799 141 L CB -0.205 41.203 42.059 -1.083 0.000 0.925 141 L HN 0.425 nan 8.230 nan 0.000 0.446 142 A N -1.918 120.971 122.820 0.115 0.000 2.169 142 A HA -0.195 3.472 4.320 -1.087 0.000 0.212 142 A C 1.791 179.543 177.584 0.280 0.000 1.153 142 A CA 0.637 52.740 52.037 0.110 0.000 0.756 142 A CB -0.573 18.423 19.000 -0.006 0.000 0.813 142 A HN 0.562 nan 8.150 nan 0.000 0.471 143 H N 0.291 119.467 119.070 0.176 0.000 2.462 143 H HA 0.079 3.981 4.556 -1.089 0.000 0.292 143 H C 1.142 176.590 175.328 0.200 0.000 1.049 143 H CA 1.445 57.584 56.048 0.150 0.000 1.334 143 H CB 0.271 30.089 29.762 0.094 0.000 1.404 143 H HN 0.154 nan 8.280 nan 0.000 0.544 144 K N 0.403 120.930 120.400 0.211 0.000 2.437 144 K HA 0.018 3.685 4.320 -1.087 0.000 0.198 144 K C -0.597 176.131 176.600 0.212 0.000 1.024 144 K CA -0.174 56.184 56.287 0.118 0.000 1.148 144 K CB -0.185 32.383 32.500 0.113 0.000 0.860 144 K HN 0.279 nan 8.250 nan 0.000 0.515 145 Y N 1.784 122.148 120.300 0.105 0.000 2.480 145 Y HA 0.009 3.904 4.550 -1.091 0.000 0.338 145 Y C 1.203 177.179 175.900 0.127 0.000 1.220 145 Y CA 0.242 58.407 58.100 0.107 0.000 1.430 145 Y CB 0.397 38.895 38.460 0.063 0.000 1.311 145 Y HN 0.317 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.111 0.000 2.539 146 H HA 0.000 3.904 4.556 -1.087 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496