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 2gbb_1_D DATA FIRST_RESID 32 DATA SEQUENCE QcGQTAPLIN ERLSYXKDVA GYKAENHLPI EDRIQEEKVI NSAXAQAESL DATA SEQUENCE GLNGESIKPL XVAQINAAKA IQYRYRADWL SQPEPGWQPK PLDDVRANIG DATA SEQUENCE ELSTKILEQI AEELKTcKPA EXGDKAHFIN TIRQHNLTSA DVEAIFSTFN DATA SEQUENCE QVKLK 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 32 Q HA 0.000 nan 4.340 nan 0.000 0.214 32 Q C 0.000 176.025 176.000 0.041 0.000 1.003 32 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 32 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 33 c N 3.206 121.833 118.600 0.044 0.000 2.465 33 c HA 0.491 5.062 4.570 0.001 0.000 0.402 33 c C 1.844 175.967 174.090 0.055 0.000 1.448 33 c CA 1.544 57.908 56.329 0.057 0.000 1.589 33 c CB -1.070 41.470 42.510 0.050 0.000 2.535 33 c HN 1.283 nan 8.230 nan 0.000 0.600 34 G N 2.671 111.518 108.800 0.078 0.000 2.157 34 G HA2 -0.196 3.764 3.960 0.001 0.000 0.239 34 G HA3 -0.196 3.764 3.960 0.001 0.000 0.239 34 G C 0.644 175.564 174.900 0.034 0.000 0.982 34 G CA 0.234 45.373 45.100 0.065 0.000 0.650 34 G HN 0.703 nan 8.290 nan 0.000 0.527 35 Q N 0.019 119.843 119.800 0.040 0.000 2.360 35 Q HA 0.152 4.493 4.340 0.001 0.000 0.202 35 Q C 2.301 178.301 176.000 0.001 0.000 0.915 35 Q CA 1.131 56.942 55.803 0.014 0.000 0.943 35 Q CB 0.028 28.780 28.738 0.023 0.000 1.064 35 Q HN 0.577 nan 8.270 nan 0.000 0.511 36 T N 0.615 115.180 114.554 0.019 0.000 2.668 36 T HA -0.099 4.251 4.350 0.001 0.000 0.262 36 T C 1.820 176.421 174.700 -0.165 0.000 1.045 36 T CA 1.422 63.523 62.100 0.001 0.000 1.152 36 T CB -0.097 68.854 68.868 0.139 0.000 0.864 36 T HN 0.383 nan 8.240 nan 0.000 0.419 37 A N 2.234 124.830 122.820 -0.372 0.000 1.892 37 A HA -0.076 4.245 4.320 0.001 0.000 0.218 37 A C 0.168 177.535 177.584 -0.362 0.000 1.188 37 A CA 1.623 53.257 52.037 -0.671 0.000 0.631 37 A CB -1.747 16.609 19.000 -1.074 0.000 0.822 37 A HN 0.367 nan 8.150 nan 0.000 0.447 38 P HA -0.163 nan 4.420 nan 0.000 0.216 38 P C 1.380 178.630 177.300 -0.082 0.000 1.150 38 P CA 1.052 64.078 63.100 -0.124 0.000 0.843 38 P CB -0.136 31.519 31.700 -0.074 0.000 0.787 39 L N -1.822 119.362 121.223 -0.066 0.000 2.072 39 L HA -0.110 4.231 4.340 0.001 0.000 0.205 39 L C 2.417 179.278 176.870 -0.015 0.000 1.079 39 L CA 1.131 55.961 54.840 -0.017 0.000 0.752 39 L CB -0.749 41.315 42.059 0.008 0.000 0.906 39 L HN -0.085 nan 8.230 nan 0.000 0.436 40 I N 0.183 120.718 120.570 -0.059 0.000 2.208 40 I HA -0.325 3.845 4.170 0.001 0.000 0.245 40 I C 2.315 178.412 176.117 -0.034 0.000 1.097 40 I CA 1.524 62.800 61.300 -0.040 0.000 1.363 40 I CB -0.370 37.582 38.000 -0.081 0.000 1.051 40 I HN 0.355 nan 8.210 nan 0.000 0.413 41 N N 0.793 119.445 118.700 -0.080 0.000 2.069 41 N HA -0.222 4.519 4.740 0.001 0.000 0.191 41 N C 1.771 177.272 175.510 -0.015 0.000 1.031 41 N CA 1.439 54.454 53.050 -0.058 0.000 0.852 41 N CB 0.046 38.478 38.487 -0.092 0.000 1.018 41 N HN 0.152 nan 8.380 nan 0.000 0.423 42 E N 0.306 120.506 120.200 -0.001 0.000 2.150 42 E HA -0.150 4.200 4.350 0.001 0.000 0.193 42 E C 1.895 178.574 176.600 0.131 0.000 0.985 42 E CA 0.449 56.868 56.400 0.032 0.000 0.814 42 E CB -0.301 29.429 29.700 0.050 0.000 0.752 42 E HN 0.447 nan 8.360 nan 0.000 0.466 43 R N 0.497 121.077 120.500 0.134 0.000 2.081 43 R HA -0.056 4.285 4.340 0.001 0.000 0.235 43 R C 2.324 178.748 176.300 0.206 0.000 1.131 43 R CA 0.904 57.121 56.100 0.195 0.000 0.960 43 R CB -0.201 30.164 30.300 0.108 0.000 0.856 43 R HN 0.169 nan 8.270 nan 0.000 0.436 44 L N 0.689 121.979 121.223 0.111 0.000 2.291 44 L HA -0.087 4.254 4.340 0.001 0.000 0.214 44 L C 2.389 179.304 176.870 0.075 0.000 1.120 44 L CA 1.072 55.966 54.840 0.089 0.000 0.799 44 L CB -0.280 41.807 42.059 0.046 0.000 0.925 44 L HN 0.299 nan 8.230 nan 0.000 0.446 45 S N -1.366 114.340 115.700 0.010 0.000 2.500 45 S HA -0.122 4.348 4.470 0.001 0.000 0.239 45 S C 0.750 175.252 174.600 -0.163 0.000 0.989 45 S CA 0.358 58.495 58.200 -0.106 0.000 0.951 45 S CB -0.384 62.678 63.200 -0.230 0.000 0.759 45 S HN 0.254 nan 8.310 nan 0.000 0.523 49 D N 1.136 121.857 120.400 0.535 0.000 2.117 49 D HA -0.089 4.552 4.640 0.001 0.000 0.198 49 D C 1.765 178.302 176.300 0.395 0.000 0.982 49 D CA 1.565 55.905 54.000 0.566 0.000 0.828 49 D CB 0.296 41.323 40.800 0.377 0.000 0.967 49 D HN 0.064 nan 8.370 nan 0.000 0.464 50 V N 1.882 121.971 119.914 0.290 0.000 2.261 50 V HA -0.256 3.864 4.120 0.001 0.000 0.246 50 V C 2.649 178.907 176.094 0.273 0.000 1.047 50 V CA 1.919 64.350 62.300 0.218 0.000 1.015 50 V CB -0.819 31.088 31.823 0.140 0.000 0.642 50 V HN 0.159 nan 8.190 nan 0.000 0.446 51 A N 0.473 123.458 122.820 0.276 0.000 1.908 51 A HA -0.127 4.193 4.320 0.001 0.000 0.218 51 A C 2.415 180.321 177.584 0.537 0.000 1.181 51 A CA 2.102 54.334 52.037 0.326 0.000 0.627 51 A CB -1.284 17.851 19.000 0.226 0.000 0.818 51 A HN 0.547 nan 8.150 nan 0.000 0.445 52 G N -1.887 107.288 108.800 0.626 0.000 2.421 52 G HA2 -0.268 3.693 3.960 0.001 0.000 0.216 52 G HA3 -0.268 3.693 3.960 0.001 0.000 0.216 52 G C 1.572 176.630 174.900 0.263 0.000 1.171 52 G CA 1.247 46.608 45.100 0.434 0.000 0.775 52 G HN 0.565 nan 8.290 nan 0.000 0.543 53 Y N 1.486 121.886 120.300 0.167 0.000 2.145 53 Y HA -0.082 4.469 4.550 0.001 0.000 0.286 53 Y C 2.912 178.862 175.900 0.083 0.000 1.145 53 Y CA 2.163 60.313 58.100 0.083 0.000 1.148 53 Y CB -0.066 38.433 38.460 0.065 0.000 0.981 53 Y HN 0.113 nan 8.280 nan 0.000 0.507 54 K N -0.222 120.364 120.400 0.310 0.000 2.063 54 K HA -0.209 4.112 4.320 0.001 0.000 0.208 54 K C 2.319 179.007 176.600 0.147 0.000 1.048 54 K CA 1.205 57.613 56.287 0.202 0.000 0.928 54 K CB -0.423 32.195 32.500 0.196 0.000 0.713 54 K HN 0.408 nan 8.250 nan 0.000 0.442 55 A N 1.703 124.647 122.820 0.207 0.000 1.877 55 A HA -0.211 4.110 4.320 0.001 0.000 0.216 55 A C 1.915 179.568 177.584 0.116 0.000 1.186 55 A CA 1.527 53.691 52.037 0.212 0.000 0.620 55 A CB -0.398 18.803 19.000 0.334 0.000 0.822 55 A HN 0.298 nan 8.150 nan 0.000 0.443 56 E N -0.211 119.994 120.200 0.010 0.000 2.153 56 E HA -0.113 4.238 4.350 0.001 0.000 0.194 56 E C 0.760 177.310 176.600 -0.082 0.000 0.988 56 E CA 0.946 57.311 56.400 -0.060 0.000 0.811 56 E CB -0.087 29.506 29.700 -0.179 0.000 0.746 56 E HN 0.540 nan 8.360 nan 0.000 0.466 57 N N 0.590 119.173 118.700 -0.196 0.000 2.235 57 N HA -0.024 4.717 4.740 0.001 0.000 0.209 57 N C -0.760 174.470 175.510 -0.467 0.000 1.122 57 N CA 0.178 53.004 53.050 -0.374 0.000 0.845 57 N CB 0.406 38.653 38.487 -0.400 0.000 1.004 57 N HN 0.253 nan 8.380 nan 0.000 0.499 58 H N -0.732 118.335 119.070 -0.005 0.000 2.527 58 H HA -0.175 4.382 4.556 0.001 0.000 0.321 58 H C -0.308 175.048 175.328 0.047 0.000 1.092 58 H CA 0.534 56.602 56.048 0.033 0.000 1.118 58 H CB -2.621 27.157 29.762 0.027 0.000 1.536 58 H HN 0.268 nan 8.280 nan 0.000 0.407 59 L N 1.047 122.325 121.223 0.092 0.000 2.325 59 L HA 0.414 4.755 4.340 0.001 0.000 0.279 59 L C -1.625 175.312 176.870 0.111 0.000 1.054 59 L CA -1.941 52.951 54.840 0.086 0.000 0.804 59 L CB 1.064 43.176 42.059 0.089 0.000 1.200 59 L HN -0.026 nan 8.230 nan 0.000 0.436 60 P HA 0.099 nan 4.420 nan 0.000 0.271 60 P C 0.729 178.074 177.300 0.076 0.000 1.218 60 P CA -0.484 62.679 63.100 0.106 0.000 0.780 60 P CB 0.683 32.441 31.700 0.096 0.000 0.901 61 I N 0.352 120.951 120.570 0.050 0.000 2.163 61 I HA -0.158 4.012 4.170 0.001 0.000 0.243 61 I C 1.185 177.250 176.117 -0.086 0.000 1.085 61 I CA 1.474 62.705 61.300 -0.114 0.000 1.347 61 I CB -1.198 36.487 38.000 -0.524 0.000 1.044 61 I HN 0.510 nan 8.210 nan 0.000 0.408 62 E N 1.886 122.090 120.200 0.005 0.000 2.259 62 E HA 0.024 4.375 4.350 0.001 0.000 0.281 62 E C -0.691 175.936 176.600 0.044 0.000 1.037 62 E CA -0.071 56.353 56.400 0.040 0.000 0.854 62 E CB 0.662 30.433 29.700 0.117 0.000 1.051 62 E HN 0.060 nan 8.360 nan 0.000 0.409 63 D N 4.727 125.146 120.400 0.030 0.000 2.358 63 D HA 0.131 4.771 4.640 0.001 0.000 0.253 63 D C 0.530 176.847 176.300 0.028 0.000 1.288 63 D CA -0.422 53.597 54.000 0.031 0.000 0.950 63 D CB 0.524 41.340 40.800 0.027 0.000 1.197 63 D HN 0.438 nan 8.370 nan 0.000 0.550 64 R N 2.106 122.625 120.500 0.031 0.000 2.120 64 R HA -0.108 4.233 4.340 0.001 0.000 0.234 64 R C 1.957 178.269 176.300 0.021 0.000 1.123 64 R CA 1.019 57.136 56.100 0.028 0.000 0.975 64 R CB -0.361 29.956 30.300 0.029 0.000 0.866 64 R HN 0.584 nan 8.270 nan 0.000 0.446 65 I N 0.419 121.001 120.570 0.020 0.000 2.252 65 I HA -0.239 3.932 4.170 0.001 0.000 0.245 65 I C 2.433 178.557 176.117 0.012 0.000 1.102 65 I CA 1.635 62.944 61.300 0.015 0.000 1.385 65 I CB -0.310 37.699 38.000 0.014 0.000 1.064 65 I HN -0.057 nan 8.210 nan 0.000 0.414 66 Q N 1.302 121.109 119.800 0.012 0.000 2.124 66 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 66 Q C 2.056 178.060 176.000 0.007 0.000 0.977 66 Q CA 2.166 57.972 55.803 0.006 0.000 0.850 66 Q CB -0.346 28.394 28.738 0.005 0.000 0.901 66 Q HN 0.713 nan 8.270 nan 0.000 0.429 67 E N -0.296 119.911 120.200 0.012 0.000 2.077 67 E HA -0.185 4.165 4.350 0.001 0.000 0.193 67 E C 1.928 178.536 176.600 0.014 0.000 0.989 67 E CA 1.141 57.550 56.400 0.014 0.000 0.800 67 E CB 0.016 29.728 29.700 0.020 0.000 0.746 67 E HN 0.367 nan 8.360 nan 0.000 0.452 68 E N 0.909 121.117 120.200 0.013 0.000 2.072 68 E HA -0.144 4.207 4.350 0.001 0.000 0.190 68 E C 1.881 178.487 176.600 0.009 0.000 0.982 68 E CA 0.609 57.016 56.400 0.012 0.000 0.803 68 E CB -0.143 29.564 29.700 0.012 0.000 0.755 68 E HN 0.162 nan 8.360 nan 0.000 0.453 69 K N 0.978 121.381 120.400 0.006 0.000 2.034 69 K HA -0.174 4.146 4.320 0.001 0.000 0.214 69 K C 2.109 178.710 176.600 0.002 0.000 1.051 69 K CA 1.787 58.075 56.287 0.003 0.000 0.931 69 K CB -0.079 32.420 32.500 -0.001 0.000 0.715 69 K HN -0.058 nan 8.250 nan 0.000 0.446 70 V N 1.454 121.370 119.914 0.003 0.000 2.295 70 V HA -0.264 3.856 4.120 0.001 0.000 0.246 70 V C 2.333 178.433 176.094 0.010 0.000 1.049 70 V CA 1.902 64.205 62.300 0.004 0.000 1.024 70 V CB -0.360 31.467 31.823 0.006 0.000 0.648 70 V HN 0.326 nan 8.190 nan 0.000 0.447 71 I N 0.314 120.892 120.570 0.012 0.000 2.202 71 I HA -0.201 3.970 4.170 0.001 0.000 0.242 71 I C 2.399 178.523 176.117 0.011 0.000 1.091 71 I CA 1.457 62.766 61.300 0.015 0.000 1.368 71 I CB -0.506 37.504 38.000 0.016 0.000 1.058 71 I HN 0.333 nan 8.210 nan 0.000 0.410 72 N N 0.197 118.903 118.700 0.009 0.000 2.142 72 N HA -0.170 4.571 4.740 0.001 0.000 0.186 72 N C 2.020 177.533 175.510 0.005 0.000 1.023 72 N CA 1.545 54.599 53.050 0.007 0.000 0.852 72 N CB -0.439 38.051 38.487 0.005 0.000 0.998 72 N HN 0.238 nan 8.380 nan 0.000 0.424 73 S N 0.607 116.309 115.700 0.004 0.000 2.365 73 S HA -0.051 4.420 4.470 0.001 0.000 0.225 73 S C 1.109 175.712 174.600 0.006 0.000 1.039 73 S CA 0.964 59.165 58.200 0.003 0.000 1.033 73 S CB -0.371 62.828 63.200 -0.000 0.000 0.887 73 S HN 0.421 nan 8.310 nan 0.000 0.447 77 Q N 0.410 120.213 119.800 0.005 0.000 2.124 77 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 77 Q C 2.274 178.279 176.000 0.009 0.000 0.977 77 Q CA 1.719 57.526 55.803 0.007 0.000 0.850 77 Q CB -0.234 28.508 28.738 0.008 0.000 0.901 77 Q HN 0.763 nan 8.270 nan 0.000 0.429 78 A N 1.182 124.008 122.820 0.010 0.000 1.933 78 A HA -0.205 4.115 4.320 0.001 0.000 0.218 78 A C 1.929 179.516 177.584 0.006 0.000 1.175 78 A CA 1.224 53.267 52.037 0.010 0.000 0.628 78 A CB -0.266 18.741 19.000 0.011 0.000 0.814 78 A HN 0.211 nan 8.150 nan 0.000 0.444 79 E N 0.401 120.603 120.200 0.003 0.000 2.051 79 E HA -0.164 4.186 4.350 0.001 0.000 0.192 79 E C 2.462 179.063 176.600 0.001 0.000 0.991 79 E CA 1.619 58.020 56.400 0.001 0.000 0.799 79 E CB -0.640 29.060 29.700 0.000 0.000 0.748 79 E HN 0.752 nan 8.360 nan 0.000 0.449 80 S N 0.546 116.248 115.700 0.003 0.000 2.440 80 S HA -0.101 4.370 4.470 0.001 0.000 0.238 80 S C 1.822 176.425 174.600 0.004 0.000 1.010 80 S CA 0.685 58.887 58.200 0.003 0.000 0.972 80 S CB -0.332 62.869 63.200 0.003 0.000 0.774 80 S HN 0.178 nan 8.310 nan 0.000 0.501 81 L N 1.092 122.318 121.223 0.006 0.000 2.685 81 L HA 0.401 4.742 4.340 0.001 0.000 0.233 81 L C 1.530 178.403 176.870 0.005 0.000 1.173 81 L CA 0.146 54.991 54.840 0.008 0.000 0.961 81 L CB -0.446 41.621 42.059 0.012 0.000 1.217 81 L HN 0.505 nan 8.230 nan 0.000 0.478 82 G N 0.810 109.611 108.800 0.002 0.000 2.198 82 G HA2 -0.279 3.682 3.960 0.001 0.000 0.260 82 G HA3 -0.279 3.682 3.960 0.001 0.000 0.260 82 G C -0.059 174.838 174.900 -0.005 0.000 1.025 82 G CA 0.053 45.152 45.100 -0.002 0.000 0.769 82 G HN 0.271 nan 8.290 nan 0.000 0.507 83 L N -0.038 121.182 121.223 -0.004 0.000 2.331 83 L HA 0.436 4.777 4.340 0.001 0.000 0.275 83 L C 0.522 177.386 176.870 -0.010 0.000 1.022 83 L CA -1.183 53.652 54.840 -0.009 0.000 0.812 83 L CB 1.466 43.523 42.059 -0.004 0.000 1.257 83 L HN 0.164 nan 8.230 nan 0.000 0.435 84 N N 1.934 120.624 118.700 -0.016 0.000 2.399 84 N HA 0.286 5.026 4.740 0.001 0.000 0.259 84 N C 0.264 175.766 175.510 -0.014 0.000 1.160 84 N CA 1.223 54.264 53.050 -0.016 0.000 0.946 84 N CB 0.677 39.151 38.487 -0.023 0.000 1.156 84 N HN 0.856 nan 8.380 nan 0.000 0.489 85 G N 4.140 112.935 108.800 -0.007 0.000 2.709 85 G HA2 -0.231 3.730 3.960 0.001 0.000 0.228 85 G HA3 -0.231 3.730 3.960 0.001 0.000 0.228 85 G C 0.507 175.404 174.900 -0.004 0.000 1.215 85 G CA -0.118 44.979 45.100 -0.005 0.000 1.003 85 G HN 0.502 nan 8.290 nan 0.000 0.584 86 E N 1.221 121.417 120.200 -0.006 0.000 2.338 86 E HA -0.088 4.262 4.350 0.001 0.000 0.197 86 E C 2.790 179.385 176.600 -0.010 0.000 1.007 86 E CA 1.507 57.904 56.400 -0.005 0.000 0.849 86 E CB -0.215 29.482 29.700 -0.006 0.000 0.774 86 E HN 0.669 nan 8.360 nan 0.000 0.506 87 S N 0.529 116.219 115.700 -0.016 0.000 2.469 87 S HA -0.097 4.373 4.470 0.001 0.000 0.238 87 S C 1.779 176.366 174.600 -0.022 0.000 0.998 87 S CA 0.482 58.666 58.200 -0.026 0.000 0.957 87 S CB -0.045 63.132 63.200 -0.038 0.000 0.764 87 S HN 0.094 nan 8.310 nan 0.000 0.514 88 I N 1.374 121.939 120.570 -0.008 0.000 3.427 88 I HA 0.175 4.346 4.170 0.001 0.000 0.288 88 I C 2.264 178.391 176.117 0.018 0.000 1.249 88 I CA 0.460 61.764 61.300 0.007 0.000 1.421 88 I CB -0.748 37.259 38.000 0.012 0.000 1.086 88 I HN 0.416 nan 8.210 nan 0.000 0.448 89 K N 1.848 122.255 120.400 0.011 0.000 2.009 89 K HA -0.153 4.168 4.320 0.001 0.000 0.210 89 K C -0.606 176.007 176.600 0.022 0.000 1.049 89 K CA 1.754 58.050 56.287 0.016 0.000 0.929 89 K CB -0.750 31.756 32.500 0.010 0.000 0.714 89 K HN 0.124 nan 8.250 nan 0.000 0.440 90 P HA -0.145 nan 4.420 nan 0.000 0.218 90 P C 0.681 178.005 177.300 0.041 0.000 1.148 90 P CA 0.792 63.905 63.100 0.022 0.000 0.822 90 P CB 0.081 31.786 31.700 0.008 0.000 0.784 94 A N -0.165 122.691 122.820 0.060 0.000 1.933 94 A HA -0.246 4.074 4.320 0.001 0.000 0.218 94 A C 1.891 179.520 177.584 0.075 0.000 1.175 94 A CA 2.393 54.472 52.037 0.070 0.000 0.628 94 A CB -0.376 18.675 19.000 0.086 0.000 0.814 94 A HN 0.671 nan 8.150 nan 0.000 0.444 95 Q N -0.687 119.160 119.800 0.077 0.000 2.046 95 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 95 Q C 2.078 178.111 176.000 0.056 0.000 0.975 95 Q CA 1.450 57.297 55.803 0.072 0.000 0.836 95 Q CB -0.274 28.509 28.738 0.076 0.000 0.896 95 Q HN 0.746 nan 8.270 nan 0.000 0.428 96 I N 1.269 121.867 120.570 0.048 0.000 2.226 96 I HA -0.300 3.871 4.170 0.001 0.000 0.245 96 I C 1.808 177.945 176.117 0.034 0.000 1.100 96 I CA 0.845 62.166 61.300 0.035 0.000 1.374 96 I CB -0.326 37.693 38.000 0.032 0.000 1.057 96 I HN 0.197 nan 8.210 nan 0.000 0.413 97 N N 1.208 119.935 118.700 0.046 0.000 2.058 97 N HA -0.155 4.586 4.740 0.001 0.000 0.191 97 N C 1.936 177.477 175.510 0.051 0.000 1.037 97 N CA 1.751 54.834 53.050 0.055 0.000 0.848 97 N CB -0.583 37.939 38.487 0.060 0.000 1.021 97 N HN 0.361 nan 8.380 nan 0.000 0.422 98 A N 0.819 123.668 122.820 0.049 0.000 1.917 98 A HA -0.078 4.243 4.320 0.001 0.000 0.219 98 A C 2.332 179.932 177.584 0.027 0.000 1.182 98 A CA 2.235 54.295 52.037 0.039 0.000 0.633 98 A CB -0.969 18.059 19.000 0.047 0.000 0.819 98 A HN 0.349 nan 8.150 nan 0.000 0.448 99 A N -0.482 122.355 122.820 0.029 0.000 1.898 99 A HA -0.131 4.190 4.320 0.001 0.000 0.216 99 A C 2.117 179.691 177.584 -0.018 0.000 1.181 99 A CA 1.718 53.768 52.037 0.022 0.000 0.620 99 A CB -0.392 18.627 19.000 0.031 0.000 0.819 99 A HN 0.546 nan 8.150 nan 0.000 0.442 100 K N -0.273 120.099 120.400 -0.047 0.000 2.097 100 K HA -0.039 4.282 4.320 0.001 0.000 0.205 100 K C 2.319 178.850 176.600 -0.115 0.000 1.050 100 K CA 1.000 57.181 56.287 -0.178 0.000 0.938 100 K CB -0.317 32.089 32.500 -0.157 0.000 0.718 100 K HN 0.437 nan 8.250 nan 0.000 0.442 101 A N 1.656 124.506 122.820 0.050 0.000 1.883 101 A HA -0.182 4.139 4.320 0.001 0.000 0.217 101 A C 2.134 179.720 177.584 0.002 0.000 1.186 101 A CA 1.401 53.498 52.037 0.100 0.000 0.624 101 A CB -0.625 18.405 19.000 0.050 0.000 0.822 101 A HN 0.169 nan 8.150 nan 0.000 0.444 102 I N -0.532 120.014 120.570 -0.040 0.000 2.127 102 I HA -0.353 3.818 4.170 0.001 0.000 0.241 102 I C 2.866 178.955 176.117 -0.047 0.000 1.075 102 I CA 1.834 63.081 61.300 -0.088 0.000 1.334 102 I CB -0.510 37.492 38.000 0.005 0.000 1.040 102 I HN 0.442 nan 8.210 nan 0.000 0.405 103 Q N -0.357 119.441 119.800 -0.003 0.000 2.061 103 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 103 Q C 2.268 178.252 176.000 -0.026 0.000 0.984 103 Q CA 1.913 57.715 55.803 -0.001 0.000 0.846 103 Q CB -0.329 28.353 28.738 -0.094 0.000 0.902 103 Q HN 0.461 nan 8.270 nan 0.000 0.421 104 Y N 0.677 120.959 120.300 -0.029 0.000 2.181 104 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 104 Y C 2.309 178.136 175.900 -0.121 0.000 1.146 104 Y CA 1.228 59.300 58.100 -0.048 0.000 1.164 104 Y CB -0.183 38.251 38.460 -0.044 0.000 0.982 104 Y HN 0.028 nan 8.280 nan 0.000 0.515 105 R N -1.655 118.824 120.500 -0.036 0.000 2.092 105 R HA -0.181 4.160 4.340 0.001 0.000 0.231 105 R C 1.993 178.056 176.300 -0.395 0.000 1.119 105 R CA 1.518 57.477 56.100 -0.235 0.000 0.970 105 R CB -0.615 29.478 30.300 -0.346 0.000 0.864 105 R HN 0.300 nan 8.270 nan 0.000 0.440 106 Y N 0.875 120.897 120.300 -0.463 0.000 2.145 106 Y HA -0.168 4.382 4.550 0.001 0.000 0.286 106 Y C 2.479 177.836 175.900 -0.904 0.000 1.145 106 Y CA 1.223 58.731 58.100 -0.987 0.000 1.148 106 Y CB -0.127 37.535 38.460 -1.331 0.000 0.981 106 Y HN -0.105 nan 8.280 nan 0.000 0.507 107 R N -0.071 120.302 120.500 -0.212 0.000 2.091 107 R HA -0.172 4.169 4.340 0.001 0.000 0.238 107 R C 2.388 178.729 176.300 0.068 0.000 1.136 107 R CA 1.219 57.370 56.100 0.085 0.000 0.959 107 R CB -1.298 29.109 30.300 0.178 0.000 0.856 107 R HN 0.393 nan 8.270 nan 0.000 0.437 108 A N 1.574 124.384 122.820 -0.017 0.000 1.877 108 A HA -0.174 4.146 4.320 0.001 0.000 0.216 108 A C 1.747 179.322 177.584 -0.015 0.000 1.186 108 A CA 1.784 53.813 52.037 -0.012 0.000 0.620 108 A CB -0.380 18.590 19.000 -0.049 0.000 0.822 108 A HN 0.159 nan 8.150 nan 0.000 0.443 109 D N -1.181 119.157 120.400 -0.105 0.000 2.144 109 D HA -0.138 4.502 4.640 0.001 0.000 0.200 109 D C 1.623 177.994 176.300 0.118 0.000 0.978 109 D CA 0.811 54.781 54.000 -0.049 0.000 0.833 109 D CB -0.333 40.389 40.800 -0.131 0.000 0.961 109 D HN 0.659 nan 8.370 nan 0.000 0.470 110 W N 1.169 122.530 121.300 0.101 0.000 2.468 110 W HA 0.031 4.691 4.660 0.001 0.000 0.262 110 W C 2.066 178.627 176.519 0.069 0.000 1.241 110 W CA 0.099 57.500 57.345 0.093 0.000 1.232 110 W CB -0.923 28.603 29.460 0.110 0.000 1.124 110 W HN 0.081 nan 8.180 nan 0.000 0.597 111 L N 0.390 121.765 121.223 0.254 0.000 2.017 111 L HA -0.226 4.114 4.340 0.001 0.000 0.208 111 L C 2.523 179.468 176.870 0.125 0.000 1.073 111 L CA 2.132 57.069 54.840 0.161 0.000 0.745 111 L CB -0.971 41.154 42.059 0.111 0.000 0.894 111 L HN -0.061 nan 8.230 nan 0.000 0.432 112 S N -2.198 113.571 115.700 0.115 0.000 2.502 112 S HA 0.072 4.543 4.470 0.001 0.000 0.215 112 S C 0.761 175.423 174.600 0.104 0.000 1.009 112 S CA -0.397 57.856 58.200 0.088 0.000 0.908 112 S CB 0.263 63.500 63.200 0.061 0.000 0.801 112 S HN 0.399 nan 8.310 nan 0.000 0.505 113 Q N 2.487 122.379 119.800 0.153 0.000 3.090 113 Q HA 0.427 4.767 4.340 0.001 0.000 0.241 113 Q C -2.958 173.214 176.000 0.286 0.000 0.958 113 Q CA -1.950 53.957 55.803 0.173 0.000 0.715 113 Q CB 1.960 30.785 28.738 0.146 0.000 1.298 113 Q HN 0.302 nan 8.270 nan 0.000 0.468 114 P HA -0.051 nan 4.420 nan 0.000 0.271 114 P C -0.331 177.033 177.300 0.107 0.000 1.216 114 P CA 0.346 63.511 63.100 0.108 0.000 0.776 114 P CB 0.674 32.377 31.700 0.005 0.000 0.881 115 E N 0.318 120.575 120.200 0.095 0.000 2.476 115 E HA -0.185 4.166 4.350 0.001 0.000 0.251 115 E C -1.484 175.087 176.600 -0.049 0.000 1.130 115 E CA -0.111 56.278 56.400 -0.017 0.000 0.736 115 E CB -1.960 27.751 29.700 0.018 0.000 1.298 115 E HN 0.503 nan 8.360 nan 0.000 0.400 116 P HA -0.160 nan 4.420 nan 0.000 0.214 116 P C 1.576 178.880 177.300 0.007 0.000 1.163 116 P CA 1.749 64.845 63.100 -0.007 0.000 0.883 116 P CB -0.052 31.652 31.700 0.007 0.000 0.788 117 G N -2.175 106.655 108.800 0.050 0.000 2.598 117 G HA2 -0.165 3.796 3.960 0.001 0.000 0.215 117 G HA3 -0.165 3.796 3.960 0.001 0.000 0.215 117 G C 0.053 175.014 174.900 0.102 0.000 1.131 117 G CA -0.410 44.726 45.100 0.059 0.000 0.785 117 G HN 0.276 nan 8.290 nan 0.000 0.539 118 W N 2.035 123.278 121.300 -0.095 0.000 2.585 118 W HA 0.406 5.066 4.660 0.001 0.000 0.337 118 W C -0.860 175.576 176.519 -0.138 0.000 1.226 118 W CA -0.554 56.719 57.345 -0.120 0.000 1.463 118 W CB 0.179 29.532 29.460 -0.177 0.000 1.458 118 W HN 0.084 nan 8.180 nan 0.000 0.458 119 Q N 6.824 126.241 119.800 -0.639 0.000 2.400 119 Q HA 0.253 4.594 4.340 0.001 0.000 0.255 119 Q C -2.054 173.483 176.000 -0.772 0.000 1.008 119 Q CA -1.793 53.683 55.803 -0.544 0.000 0.841 119 Q CB 1.334 29.879 28.738 -0.321 0.000 1.220 119 Q HN 0.190 nan 8.270 nan 0.000 0.474 120 P HA -0.009 nan 4.420 nan 0.000 0.271 120 P C -0.660 176.557 177.300 -0.139 0.000 1.220 120 P CA -0.135 62.784 63.100 -0.302 0.000 0.768 120 P CB 0.650 32.383 31.700 0.055 0.000 0.848 121 K N 4.443 124.772 120.400 -0.119 0.000 2.336 121 K HA 0.149 4.469 4.320 0.001 0.000 0.262 121 K C -2.090 174.503 176.600 -0.012 0.000 0.992 121 K CA -1.238 55.017 56.287 -0.054 0.000 0.927 121 K CB -0.643 31.840 32.500 -0.028 0.000 0.956 121 K HN 0.351 nan 8.250 nan 0.000 0.495 122 P HA -0.075 nan 4.420 nan 0.000 0.265 122 P C 0.520 177.629 177.300 -0.318 0.000 1.193 122 P CA 0.163 63.194 63.100 -0.116 0.000 0.765 122 P CB 0.492 32.152 31.700 -0.066 0.000 0.823 123 L N 2.862 123.623 121.223 -0.770 0.000 2.083 123 L HA -0.179 4.162 4.340 0.001 0.000 0.209 123 L C 1.683 178.347 176.870 -0.343 0.000 1.083 123 L CA 2.075 56.510 54.840 -0.675 0.000 0.752 123 L CB -0.426 40.981 42.059 -1.088 0.000 0.899 123 L HN 0.473 nan 8.230 nan 0.000 0.433 124 D N -0.836 119.395 120.400 -0.281 0.000 2.117 124 D HA -0.251 4.389 4.640 0.001 0.000 0.197 124 D C 1.481 177.696 176.300 -0.142 0.000 0.987 124 D CA 1.437 55.337 54.000 -0.167 0.000 0.829 124 D CB -0.580 40.150 40.800 -0.117 0.000 0.961 124 D HN 0.285 nan 8.370 nan 0.000 0.460 125 D N 0.468 120.785 120.400 -0.137 0.000 2.117 125 D HA -0.094 4.547 4.640 0.001 0.000 0.197 125 D C 2.354 178.568 176.300 -0.144 0.000 0.987 125 D CA 0.770 54.703 54.000 -0.113 0.000 0.829 125 D CB -0.355 40.397 40.800 -0.081 0.000 0.961 125 D HN 0.175 nan 8.370 nan 0.000 0.460 126 V N 0.678 120.502 119.914 -0.150 0.000 2.343 126 V HA -0.209 3.911 4.120 0.001 0.000 0.247 126 V C 2.401 178.348 176.094 -0.246 0.000 1.051 126 V CA 1.517 63.707 62.300 -0.183 0.000 1.036 126 V CB -0.371 31.417 31.823 -0.058 0.000 0.654 126 V HN 0.104 nan 8.190 nan 0.000 0.451 127 R N -0.020 120.374 120.500 -0.177 0.000 2.096 127 R HA -0.098 4.242 4.340 0.001 0.000 0.235 127 R C 2.414 178.623 176.300 -0.152 0.000 1.127 127 R CA 1.398 57.410 56.100 -0.147 0.000 0.968 127 R CB -0.534 29.699 30.300 -0.111 0.000 0.861 127 R HN 0.546 nan 8.270 nan 0.000 0.440 128 A N 1.289 124.019 122.820 -0.149 0.000 1.902 128 A HA -0.178 4.142 4.320 0.001 0.000 0.217 128 A C 1.715 179.201 177.584 -0.165 0.000 1.181 128 A CA 1.470 53.431 52.037 -0.127 0.000 0.623 128 A CB -0.407 18.532 19.000 -0.101 0.000 0.818 128 A HN 0.235 nan 8.150 nan 0.000 0.443 129 N N 0.167 118.710 118.700 -0.263 0.000 2.120 129 N HA -0.086 4.655 4.740 0.001 0.000 0.188 129 N C 1.642 176.911 175.510 -0.402 0.000 1.024 129 N CA 1.532 54.351 53.050 -0.386 0.000 0.852 129 N CB -0.448 37.606 38.487 -0.722 0.000 1.003 129 N HN 0.567 nan 8.380 nan 0.000 0.424 130 I N 0.453 120.775 120.570 -0.413 0.000 2.226 130 I HA -0.169 4.002 4.170 0.001 0.000 0.245 130 I C 2.386 178.443 176.117 -0.100 0.000 1.100 130 I CA 1.307 62.481 61.300 -0.210 0.000 1.374 130 I CB -0.611 37.307 38.000 -0.136 0.000 1.057 130 I HN 0.144 nan 8.210 nan 0.000 0.413 131 G N 0.241 108.981 108.800 -0.099 0.000 2.422 131 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 131 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 131 G C 1.537 176.412 174.900 -0.042 0.000 1.146 131 G CA 0.959 46.026 45.100 -0.056 0.000 0.769 131 G HN 0.496 nan 8.290 nan 0.000 0.547 132 E N -0.357 119.808 120.200 -0.057 0.000 2.072 132 E HA -0.089 4.261 4.350 0.001 0.000 0.191 132 E C 2.361 178.954 176.600 -0.011 0.000 0.985 132 E CA 0.474 56.854 56.400 -0.033 0.000 0.801 132 E CB -0.157 29.519 29.700 -0.040 0.000 0.750 132 E HN 0.216 nan 8.360 nan 0.000 0.452 133 L N 1.090 122.307 121.223 -0.011 0.000 2.046 133 L HA -0.136 4.205 4.340 0.001 0.000 0.208 133 L C 2.453 179.339 176.870 0.028 0.000 1.077 133 L CA 1.638 56.492 54.840 0.024 0.000 0.747 133 L CB -1.198 40.894 42.059 0.055 0.000 0.896 133 L HN 0.150 nan 8.230 nan 0.000 0.432 134 S N -0.846 114.865 115.700 0.019 0.000 2.365 134 S HA -0.236 4.234 4.470 0.001 0.000 0.225 134 S C 1.910 176.528 174.600 0.030 0.000 1.039 134 S CA 1.947 60.164 58.200 0.028 0.000 1.033 134 S CB -0.580 62.631 63.200 0.018 0.000 0.887 134 S HN 0.525 nan 8.310 nan 0.000 0.447 135 T N 2.433 116.998 114.554 0.018 0.000 2.652 135 T HA -0.135 4.215 4.350 0.001 0.000 0.267 135 T C 1.763 176.480 174.700 0.028 0.000 1.039 135 T CA 1.398 63.510 62.100 0.019 0.000 1.153 135 T CB -0.316 68.557 68.868 0.008 0.000 0.863 135 T HN 0.442 nan 8.240 nan 0.000 0.428 136 K N 0.429 120.846 120.400 0.028 0.000 2.147 136 K HA 0.053 4.374 4.320 0.001 0.000 0.205 136 K C 2.236 178.865 176.600 0.047 0.000 1.049 136 K CA 0.950 57.258 56.287 0.034 0.000 0.936 136 K CB -0.317 32.202 32.500 0.032 0.000 0.722 136 K HN 0.345 nan 8.250 nan 0.000 0.446 137 I N 1.096 121.699 120.570 0.055 0.000 2.252 137 I HA -0.287 3.884 4.170 0.001 0.000 0.245 137 I C 2.148 178.321 176.117 0.093 0.000 1.102 137 I CA 1.172 62.519 61.300 0.078 0.000 1.385 137 I CB -0.187 37.862 38.000 0.081 0.000 1.064 137 I HN 0.101 nan 8.210 nan 0.000 0.414 138 L N 0.208 121.475 121.223 0.072 0.000 2.017 138 L HA -0.223 4.117 4.340 0.001 0.000 0.208 138 L C 2.519 179.423 176.870 0.056 0.000 1.073 138 L CA 1.552 56.430 54.840 0.064 0.000 0.745 138 L CB -0.725 41.361 42.059 0.044 0.000 0.894 138 L HN 0.239 nan 8.230 nan 0.000 0.432 139 E N -0.258 119.970 120.200 0.046 0.000 2.049 139 E HA -0.338 4.013 4.350 0.001 0.000 0.198 139 E C 2.167 178.798 176.600 0.052 0.000 1.007 139 E CA 1.702 58.127 56.400 0.040 0.000 0.809 139 E CB -0.157 29.563 29.700 0.033 0.000 0.749 139 E HN 0.309 nan 8.360 nan 0.000 0.450 140 Q N 0.885 120.724 119.800 0.065 0.000 2.096 140 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 140 Q C 1.942 178.007 176.000 0.108 0.000 0.982 140 Q CA 1.423 57.274 55.803 0.081 0.000 0.850 140 Q CB -0.230 28.560 28.738 0.086 0.000 0.901 140 Q HN 0.341 nan 8.270 nan 0.000 0.422 141 I N -0.149 120.500 120.570 0.131 0.000 2.179 141 I HA -0.291 3.879 4.170 0.001 0.000 0.242 141 I C 2.162 178.315 176.117 0.061 0.000 1.088 141 I CA 1.054 62.437 61.300 0.139 0.000 1.357 141 I CB -0.471 37.617 38.000 0.147 0.000 1.051 141 I HN 0.291 nan 8.210 nan 0.000 0.409 142 A N 0.462 123.309 122.820 0.045 0.000 1.902 142 A HA -0.236 4.085 4.320 0.001 0.000 0.217 142 A C 2.170 179.769 177.584 0.025 0.000 1.181 142 A CA 1.772 53.822 52.037 0.023 0.000 0.623 142 A CB -0.625 18.387 19.000 0.020 0.000 0.818 142 A HN 0.455 nan 8.150 nan 0.000 0.443 143 E N -0.241 119.981 120.200 0.036 0.000 2.110 143 E HA -0.200 4.150 4.350 0.001 0.000 0.193 143 E C 1.956 178.579 176.600 0.037 0.000 0.988 143 E CA 1.435 57.856 56.400 0.034 0.000 0.804 143 E CB -0.157 29.565 29.700 0.037 0.000 0.745 143 E HN 0.738 nan 8.360 nan 0.000 0.458 144 E N 0.123 120.355 120.200 0.053 0.000 2.158 144 E HA -0.112 4.238 4.350 0.001 0.000 0.191 144 E C 1.919 178.539 176.600 0.033 0.000 0.982 144 E CA 0.211 56.648 56.400 0.061 0.000 0.823 144 E CB 0.125 29.893 29.700 0.113 0.000 0.766 144 E HN 0.088 nan 8.360 nan 0.000 0.468 145 L N 1.681 122.910 121.223 0.010 0.000 2.017 145 L HA -0.174 4.166 4.340 0.001 0.000 0.208 145 L C 1.982 178.845 176.870 -0.011 0.000 1.073 145 L CA 1.788 56.616 54.840 -0.021 0.000 0.745 145 L CB -0.570 41.464 42.059 -0.042 0.000 0.894 145 L HN -0.028 nan 8.230 nan 0.000 0.432 146 K N -2.070 118.329 120.400 -0.003 0.000 2.211 146 K HA -0.143 4.177 4.320 0.001 0.000 0.204 146 K C 1.755 178.357 176.600 0.003 0.000 1.047 146 K CA 1.645 57.931 56.287 -0.001 0.000 0.935 146 K CB -0.040 32.463 32.500 0.004 0.000 0.728 146 K HN 0.294 nan 8.250 nan 0.000 0.452 147 T N -1.092 113.468 114.554 0.010 0.000 3.105 147 T HA 0.112 4.463 4.350 0.001 0.000 0.257 147 T C 0.025 174.736 174.700 0.018 0.000 0.949 147 T CA -0.259 61.849 62.100 0.014 0.000 0.959 147 T CB 0.276 69.154 68.868 0.018 0.000 1.205 147 T HN 0.132 nan 8.240 nan 0.000 0.496 148 c N 3.420 122.035 118.600 0.025 0.000 2.466 148 c HA 0.665 5.235 4.570 0.001 0.000 0.379 148 c C 0.406 174.510 174.090 0.023 0.000 1.251 148 c CA -1.184 55.163 56.329 0.030 0.000 2.263 148 c CB 0.559 43.099 42.510 0.050 0.000 2.511 148 c HN 0.435 nan 8.230 nan 0.000 0.573 149 K N 3.358 123.771 120.400 0.021 0.000 2.448 149 K HA 0.127 4.448 4.320 0.001 0.000 0.278 149 K C -1.499 175.114 176.600 0.022 0.000 1.009 149 K CA -0.579 55.718 56.287 0.016 0.000 0.995 149 K CB 0.233 32.741 32.500 0.014 0.000 0.917 149 K HN 0.317 nan 8.250 nan 0.000 0.481 150 P HA -0.355 nan 4.420 nan 0.000 0.214 150 P C 0.641 177.960 177.300 0.032 0.000 1.164 150 P CA 2.364 65.473 63.100 0.016 0.000 0.942 150 P CB -0.162 31.540 31.700 0.004 0.000 0.791 151 A N -0.225 122.610 122.820 0.024 0.000 1.870 151 A HA -0.291 4.030 4.320 0.001 0.000 0.219 151 A C 1.302 178.902 177.584 0.026 0.000 1.286 151 A CA 1.720 53.772 52.037 0.025 0.000 0.682 151 A CB -1.700 17.309 19.000 0.016 0.000 0.844 151 A HN 0.286 nan 8.150 nan 0.000 0.460 155 D N 0.201 120.704 120.400 0.172 0.000 2.549 155 D HA 0.395 5.036 4.640 0.001 0.000 0.270 155 D C 1.298 177.476 176.300 -0.202 0.000 1.181 155 D CA -0.860 53.206 54.000 0.110 0.000 1.070 155 D CB 1.445 42.303 40.800 0.096 0.000 1.154 155 D HN 0.379 nan 8.370 nan 0.000 0.602 156 K N -0.666 119.453 120.400 -0.468 0.000 2.031 156 K HA 0.014 4.335 4.320 0.001 0.000 0.205 156 K C 2.048 178.443 176.600 -0.341 0.000 1.049 156 K CA 1.218 56.971 56.287 -0.890 0.000 0.939 156 K CB -0.533 31.634 32.500 -0.555 0.000 0.717 156 K HN 0.450 nan 8.250 nan 0.000 0.438 157 A N 0.540 123.277 122.820 -0.139 0.000 1.917 157 A HA -0.239 4.082 4.320 0.001 0.000 0.219 157 A C 1.775 179.301 177.584 -0.097 0.000 1.182 157 A CA 2.074 54.060 52.037 -0.086 0.000 0.633 157 A CB -0.983 17.992 19.000 -0.042 0.000 0.819 157 A HN 0.451 nan 8.150 nan 0.000 0.448 158 H N -2.408 116.636 119.070 -0.044 0.000 2.389 158 H HA 0.023 4.579 4.556 0.001 0.000 0.299 158 H C 1.693 177.019 175.328 -0.003 0.000 1.081 158 H CA 1.613 57.657 56.048 -0.006 0.000 1.345 158 H CB -0.342 29.442 29.762 0.036 0.000 1.393 158 H HN 0.495 nan 8.280 nan 0.000 0.520 159 F N 0.228 120.108 119.950 -0.117 0.000 2.126 159 F HA -0.194 4.333 4.527 0.001 0.000 0.299 159 F C 2.162 177.876 175.800 -0.144 0.000 1.096 159 F CA 0.866 58.768 58.000 -0.164 0.000 1.255 159 F CB -0.241 38.588 39.000 -0.284 0.000 0.997 159 F HN 0.151 nan 8.300 nan 0.000 0.479 160 I N -0.211 120.361 120.570 0.003 0.000 2.202 160 I HA -0.297 3.873 4.170 0.001 0.000 0.242 160 I C 2.187 178.262 176.117 -0.070 0.000 1.091 160 I CA 1.485 62.761 61.300 -0.040 0.000 1.368 160 I CB -1.459 36.504 38.000 -0.062 0.000 1.058 160 I HN 0.187 nan 8.210 nan 0.000 0.410 161 N N 0.713 119.354 118.700 -0.099 0.000 2.104 161 N HA -0.179 4.561 4.740 0.001 0.000 0.190 161 N C 1.699 177.148 175.510 -0.102 0.000 1.024 161 N CA 2.307 55.291 53.050 -0.111 0.000 0.853 161 N CB -0.009 38.381 38.487 -0.161 0.000 1.008 161 N HN 0.199 nan 8.380 nan 0.000 0.424 162 T N -0.048 114.432 114.554 -0.122 0.000 2.812 162 T HA 0.104 4.455 4.350 0.001 0.000 0.264 162 T C 0.691 175.305 174.700 -0.145 0.000 1.042 162 T CA 0.655 62.668 62.100 -0.144 0.000 1.140 162 T CB -0.013 68.731 68.868 -0.206 0.000 0.870 162 T HN 0.159 nan 8.240 nan 0.000 0.445 163 I N 2.560 123.039 120.570 -0.152 0.000 2.241 163 I HA 0.286 4.457 4.170 0.001 0.000 0.294 163 I C 0.212 176.291 176.117 -0.064 0.000 1.145 163 I CA -0.311 60.920 61.300 -0.114 0.000 1.261 163 I CB 0.089 38.014 38.000 -0.125 0.000 1.475 163 I HN -0.030 nan 8.210 nan 0.000 0.533 164 R N 5.643 126.110 120.500 -0.055 0.000 2.451 164 R HA 0.499 4.839 4.340 0.001 0.000 0.307 164 R C -1.228 175.060 176.300 -0.021 0.000 0.965 164 R CA -0.508 55.570 56.100 -0.036 0.000 0.865 164 R CB 1.269 31.547 30.300 -0.038 0.000 1.174 164 R HN 0.389 nan 8.270 nan 0.000 0.455 165 Q N 2.217 122.010 119.800 -0.012 0.000 2.416 165 Q HA 0.133 4.474 4.340 0.001 0.000 0.281 165 Q C -1.318 174.691 176.000 0.015 0.000 1.067 165 Q CA -0.978 54.833 55.803 0.013 0.000 0.809 165 Q CB 1.894 30.640 28.738 0.014 0.000 1.418 165 Q HN 0.712 nan 8.270 nan 0.000 0.411 166 H N 2.214 121.249 119.070 -0.059 0.000 2.848 166 H HA 0.098 4.654 4.556 0.001 0.000 0.341 166 H C 0.064 175.271 175.328 -0.201 0.000 1.060 166 H CA 1.294 57.273 56.048 -0.115 0.000 1.444 166 H CB 0.364 30.072 29.762 -0.089 0.000 1.446 166 H HN 0.582 nan 8.280 nan 0.000 0.583 167 N N 1.927 120.225 118.700 -0.671 0.000 3.003 167 N HA -0.194 4.547 4.740 0.001 0.000 0.237 167 N C -1.286 174.031 175.510 -0.321 0.000 0.969 167 N CA 0.643 53.302 53.050 -0.653 0.000 0.941 167 N CB -1.285 36.652 38.487 -0.917 0.000 1.098 167 N HN 0.552 nan 8.380 nan 0.000 0.563 168 L N 1.483 122.583 121.223 -0.206 0.000 2.333 168 L HA 0.492 4.833 4.340 0.001 0.000 0.280 168 L C 0.692 177.510 176.870 -0.088 0.000 1.004 168 L CA -0.237 54.538 54.840 -0.109 0.000 0.820 168 L CB 1.619 43.639 42.059 -0.065 0.000 1.247 168 L HN 0.218 nan 8.230 nan 0.000 0.416 169 T N -0.649 113.868 114.554 -0.063 0.000 2.923 169 T HA 0.259 4.610 4.350 0.001 0.000 0.281 169 T C 1.111 175.798 174.700 -0.022 0.000 0.995 169 T CA -0.567 61.504 62.100 -0.049 0.000 0.985 169 T CB 1.638 70.480 68.868 -0.044 0.000 1.114 169 T HN 0.495 nan 8.240 nan 0.000 0.548 170 S N 0.379 116.068 115.700 -0.018 0.000 2.370 170 S HA -0.088 4.383 4.470 0.001 0.000 0.226 170 S C 2.470 177.078 174.600 0.014 0.000 1.033 170 S CA 1.256 59.453 58.200 -0.004 0.000 1.011 170 S CB -1.059 62.135 63.200 -0.010 0.000 0.852 170 S HN 0.868 nan 8.310 nan 0.000 0.457 171 A N 2.079 124.905 122.820 0.009 0.000 1.908 171 A HA -0.204 4.117 4.320 0.001 0.000 0.218 171 A C 1.810 179.415 177.584 0.036 0.000 1.181 171 A CA 1.870 53.920 52.037 0.021 0.000 0.627 171 A CB -0.737 18.269 19.000 0.010 0.000 0.818 171 A HN 0.419 nan 8.150 nan 0.000 0.445 172 D N -0.181 120.235 120.400 0.027 0.000 2.104 172 D HA -0.118 4.522 4.640 0.001 0.000 0.194 172 D C 2.107 178.450 176.300 0.071 0.000 0.994 172 D CA 1.670 55.694 54.000 0.040 0.000 0.830 172 D CB -0.567 40.245 40.800 0.020 0.000 0.959 172 D HN 0.256 nan 8.370 nan 0.000 0.452 173 V N 1.221 121.177 119.914 0.071 0.000 2.358 173 V HA -0.211 3.909 4.120 0.001 0.000 0.246 173 V C 2.295 178.497 176.094 0.179 0.000 1.047 173 V CA 1.611 63.983 62.300 0.120 0.000 1.035 173 V CB -0.530 31.342 31.823 0.082 0.000 0.658 173 V HN 0.150 nan 8.190 nan 0.000 0.452 174 E N 0.386 120.666 120.200 0.133 0.000 2.110 174 E HA -0.185 4.166 4.350 0.001 0.000 0.193 174 E C 2.314 179.013 176.600 0.164 0.000 0.988 174 E CA 1.301 57.799 56.400 0.164 0.000 0.804 174 E CB -0.370 29.393 29.700 0.105 0.000 0.745 174 E HN 0.606 nan 8.360 nan 0.000 0.458 175 A N 0.960 123.851 122.820 0.117 0.000 1.933 175 A HA -0.182 4.138 4.320 0.001 0.000 0.218 175 A C 2.157 179.813 177.584 0.121 0.000 1.175 175 A CA 1.103 53.199 52.037 0.097 0.000 0.628 175 A CB -0.540 18.504 19.000 0.073 0.000 0.814 175 A HN 0.158 nan 8.150 nan 0.000 0.444 176 I N -1.960 118.710 120.570 0.166 0.000 2.252 176 I HA -0.212 3.958 4.170 0.001 0.000 0.245 176 I C 2.338 178.601 176.117 0.243 0.000 1.102 176 I CA 1.424 62.851 61.300 0.213 0.000 1.385 176 I CB -0.353 37.802 38.000 0.258 0.000 1.064 176 I HN 0.431 nan 8.210 nan 0.000 0.414 177 F N 2.273 122.253 119.950 0.050 0.000 2.046 177 F HA -0.298 4.230 4.527 0.001 0.000 0.297 177 F C 2.854 178.618 175.800 -0.059 0.000 1.123 177 F CA 1.911 59.796 58.000 -0.191 0.000 1.199 177 F CB -0.723 38.120 39.000 -0.262 0.000 0.972 177 F HN 0.103 nan 8.300 nan 0.000 0.474 178 S N -0.694 114.912 115.700 -0.157 0.000 2.383 178 S HA -0.258 4.212 4.470 0.001 0.000 0.229 178 S C 2.043 176.549 174.600 -0.156 0.000 1.030 178 S CA 1.769 59.838 58.200 -0.219 0.000 1.002 178 S CB -1.756 61.400 63.200 -0.073 0.000 0.829 178 S HN 0.657 nan 8.310 nan 0.000 0.467 179 T N -0.458 114.071 114.554 -0.042 0.000 2.904 179 T HA -0.001 4.350 4.350 0.001 0.000 0.267 179 T C 1.487 176.182 174.700 -0.009 0.000 1.059 179 T CA 0.848 62.941 62.100 -0.012 0.000 1.137 179 T CB -0.828 68.066 68.868 0.043 0.000 0.879 179 T HN 0.372 nan 8.240 nan 0.000 0.467 180 F N 3.376 123.247 119.950 -0.131 0.000 2.171 180 F HA 0.015 4.543 4.527 0.001 0.000 0.300 180 F C 1.571 177.269 175.800 -0.169 0.000 1.090 180 F CA 1.085 59.026 58.000 -0.098 0.000 1.293 180 F CB -0.683 38.284 39.000 -0.055 0.000 1.013 180 F HN 0.055 nan 8.300 nan 0.000 0.486 181 N N 0.806 119.277 118.700 -0.382 0.000 2.571 181 N HA -0.099 4.641 4.740 0.001 0.000 0.189 181 N C 1.022 176.344 175.510 -0.312 0.000 1.154 181 N CA 1.048 53.827 53.050 -0.451 0.000 0.907 181 N CB -0.361 37.857 38.487 -0.448 0.000 0.977 181 N HN 0.733 nan 8.380 nan 0.000 0.449 182 Q N -1.465 118.189 119.800 -0.243 0.000 2.171 182 Q HA 0.221 4.562 4.340 0.001 0.000 0.218 182 Q C -0.265 175.644 176.000 -0.151 0.000 0.822 182 Q CA -0.132 55.572 55.803 -0.165 0.000 0.987 182 Q CB 0.344 29.015 28.738 -0.111 0.000 1.144 182 Q HN -0.141 nan 8.270 nan 0.000 0.494 183 V N 2.916 122.708 119.914 -0.203 0.000 2.811 183 V HA 0.173 4.294 4.120 0.001 0.000 0.302 183 V C 0.003 176.004 176.094 -0.156 0.000 1.063 183 V CA 0.283 62.486 62.300 -0.162 0.000 1.088 183 V CB 0.824 32.539 31.823 -0.180 0.000 0.982 183 V HN 0.437 nan 8.190 nan 0.000 0.485 184 K N 3.746 124.085 120.400 -0.101 0.000 2.551 184 K HA 0.611 4.932 4.320 0.001 0.000 0.269 184 K C -1.464 175.103 176.600 -0.055 0.000 0.949 184 K CA -1.021 55.216 56.287 -0.083 0.000 0.849 184 K CB 1.526 33.982 32.500 -0.073 0.000 1.411 184 K HN 0.380 nan 8.250 nan 0.000 0.432 185 L N 2.270 123.465 121.223 -0.047 0.000 2.467 185 L HA 0.367 4.707 4.340 0.001 0.000 0.270 185 L C 0.298 177.153 176.870 -0.026 0.000 1.205 185 L CA 0.213 55.035 54.840 -0.031 0.000 0.828 185 L CB 0.276 42.319 42.059 -0.026 0.000 1.101 185 L HN 0.821 nan 8.230 nan 0.000 0.479 186 K N 0.000 120.389 120.400 -0.019 0.000 2.780 186 K HA 0.000 4.321 4.320 0.001 0.000 0.191 186 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 186 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543