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 3g3b_1_D DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE XXXGMNAWVA WRNRcKGTDV QAWIRGC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.667 176.600 0.112 0.000 0.988 1 K CA 0.000 56.305 56.287 0.030 0.000 0.838 1 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 2 V N 5.208 125.162 119.914 0.067 0.000 2.333 2 V HA 0.400 4.521 4.120 0.002 0.000 0.274 2 V C -0.213 175.955 176.094 0.124 0.000 1.028 2 V CA -0.495 61.899 62.300 0.156 0.000 0.851 2 V CB 0.112 32.008 31.823 0.120 0.000 1.000 2 V HN 0.541 nan 8.190 nan 0.000 0.456 3 F N 2.673 122.668 119.950 0.075 0.000 2.410 3 F HA 0.569 5.098 4.527 0.003 0.000 0.334 3 F C 1.322 177.113 175.800 -0.016 0.000 1.134 3 F CA 0.447 58.438 58.000 -0.014 0.000 1.227 3 F CB 0.849 39.777 39.000 -0.119 0.000 1.194 3 F HN 0.553 nan 8.300 nan 0.000 0.571 4 G N 1.826 110.687 108.800 0.103 0.000 2.572 4 G HA2 0.184 4.146 3.960 0.002 0.000 0.261 4 G HA3 0.184 4.146 3.960 0.002 0.000 0.261 4 G C 0.821 175.637 174.900 -0.140 0.000 1.197 4 G CA -0.547 44.586 45.100 0.054 0.000 0.870 4 G HN 0.779 nan 8.290 nan 0.000 0.548 5 R N -0.090 120.337 120.500 -0.123 0.000 2.082 5 R HA -0.141 4.200 4.340 0.002 0.000 0.234 5 R C 2.471 178.670 176.300 -0.169 0.000 1.136 5 R CA 2.227 58.167 56.100 -0.267 0.000 0.935 5 R CB -0.706 29.690 30.300 0.159 0.000 0.842 5 R HN 0.557 nan 8.270 nan 0.000 0.430 6 C N 0.559 119.838 119.300 -0.035 0.000 2.425 6 C HA -0.058 4.403 4.460 0.002 0.000 0.277 6 C C 2.574 177.561 174.990 -0.004 0.000 1.280 6 C CA 0.828 59.843 59.018 -0.004 0.000 1.744 6 C CB -0.868 26.882 27.740 0.017 0.000 1.989 6 C HN 0.640 nan 8.230 nan 0.000 0.491 7 E N 0.349 120.558 120.200 0.016 0.000 2.072 7 E HA -0.204 4.148 4.350 0.002 0.000 0.191 7 E C 2.058 178.752 176.600 0.157 0.000 0.985 7 E CA 0.927 57.386 56.400 0.098 0.000 0.801 7 E CB -0.137 29.630 29.700 0.111 0.000 0.750 7 E HN 0.500 nan 8.360 nan 0.000 0.452 8 L N 0.958 122.192 121.223 0.019 0.000 2.027 8 L HA -0.078 4.263 4.340 0.002 0.000 0.206 8 L C 2.320 179.063 176.870 -0.211 0.000 1.074 8 L CA 2.151 56.821 54.840 -0.284 0.000 0.745 8 L CB -0.837 40.844 42.059 -0.629 0.000 0.898 8 L HN 0.136 nan 8.230 nan 0.000 0.433 9 A N -0.333 122.401 122.820 -0.144 0.000 1.903 9 A HA -0.257 4.065 4.320 0.002 0.000 0.219 9 A C 2.449 180.016 177.584 -0.029 0.000 1.191 9 A CA 2.429 54.433 52.037 -0.055 0.000 0.638 9 A CB -1.354 17.648 19.000 0.004 0.000 0.823 9 A HN 0.599 nan 8.150 nan 0.000 0.451 10 A N -0.595 122.219 122.820 -0.010 0.000 1.933 10 A HA 0.199 4.520 4.320 0.002 0.000 0.218 10 A C 2.483 180.067 177.584 -0.000 0.000 1.175 10 A CA 2.068 54.107 52.037 0.003 0.000 0.628 10 A CB -0.913 18.097 19.000 0.018 0.000 0.814 10 A HN 1.107 nan 8.150 nan 0.000 0.444 11 A N -0.636 122.194 122.820 0.017 0.000 1.929 11 A HA -0.029 4.292 4.320 0.002 0.000 0.216 11 A C 2.219 179.840 177.584 0.061 0.000 1.176 11 A CA 1.586 53.660 52.037 0.061 0.000 0.628 11 A CB -0.485 18.575 19.000 0.100 0.000 0.816 11 A HN 0.510 nan 8.150 nan 0.000 0.444 12 M N -0.990 118.573 119.600 -0.060 0.000 2.229 12 M HA -0.102 4.379 4.480 0.002 0.000 0.264 12 M C 2.216 178.456 176.300 -0.099 0.000 1.063 12 M CA 1.647 56.877 55.300 -0.116 0.000 1.114 12 M CB -0.237 32.262 32.600 -0.168 0.000 1.387 12 M HN 0.445 nan 8.290 nan 0.000 0.420 13 K N 1.172 121.535 120.400 -0.062 0.000 2.062 13 K HA -0.144 4.177 4.320 0.002 0.000 0.205 13 K C 2.039 178.593 176.600 -0.076 0.000 1.051 13 K CA 1.173 57.428 56.287 -0.053 0.000 0.941 13 K CB 0.007 32.494 32.500 -0.022 0.000 0.719 13 K HN 0.321 nan 8.250 nan 0.000 0.440 14 R N -0.901 119.537 120.500 -0.103 0.000 2.285 14 R HA -0.079 4.262 4.340 0.002 0.000 0.213 14 R C 0.663 176.769 176.300 -0.323 0.000 1.068 14 R CA 1.234 57.217 56.100 -0.194 0.000 1.004 14 R CB -0.223 29.950 30.300 -0.211 0.000 0.873 14 R HN 0.300 nan 8.270 nan 0.000 0.467 15 H N 0.049 119.047 119.070 -0.120 0.000 2.505 15 H HA 0.205 4.762 4.556 0.002 0.000 0.289 15 H C 0.628 175.839 175.328 -0.194 0.000 1.052 15 H CA 0.398 56.355 56.048 -0.153 0.000 1.156 15 H CB 1.076 30.726 29.762 -0.186 0.000 1.507 15 H HN 0.568 nan 8.280 nan 0.000 0.548 16 G N 1.479 110.227 108.800 -0.088 0.000 2.176 16 G HA2 -0.268 3.693 3.960 0.002 0.000 0.252 16 G HA3 -0.268 3.693 3.960 0.002 0.000 0.252 16 G C 1.001 175.809 174.900 -0.152 0.000 1.024 16 G CA 0.369 45.416 45.100 -0.088 0.000 0.755 16 G HN 0.438 nan 8.290 nan 0.000 0.507 17 L N -0.367 120.685 121.223 -0.286 0.000 2.446 17 L HA 0.172 4.514 4.340 0.002 0.000 0.219 17 L C 1.298 178.054 176.870 -0.190 0.000 1.116 17 L CA 0.148 54.654 54.840 -0.557 0.000 0.844 17 L CB 0.053 41.435 42.059 -1.127 0.000 0.970 17 L HN 0.224 nan 8.230 nan 0.000 0.457 18 D N 1.010 121.401 120.400 -0.015 0.000 2.368 18 D HA -0.068 4.574 4.640 0.002 0.000 0.268 18 D C 0.755 177.160 176.300 0.175 0.000 1.298 18 D CA 0.648 54.728 54.000 0.133 0.000 0.938 18 D CB 0.134 40.984 40.800 0.084 0.000 1.101 18 D HN 0.110 nan 8.370 nan 0.000 0.509 19 N N 2.486 121.349 118.700 0.272 0.000 2.984 19 N HA -0.282 4.459 4.740 0.002 0.000 0.227 19 N C -0.865 174.782 175.510 0.229 0.000 0.903 19 N CA 0.414 53.592 53.050 0.213 0.000 0.995 19 N CB -1.933 36.624 38.487 0.116 0.000 1.065 19 N HN 0.482 nan 8.380 nan 0.000 0.585 20 Y N 2.526 122.953 120.300 0.212 0.000 2.729 20 Y HA 0.068 4.619 4.550 0.002 0.000 0.331 20 Y C 1.004 177.106 175.900 0.336 0.000 1.208 20 Y CA 1.143 59.357 58.100 0.190 0.000 1.521 20 Y CB 0.152 38.636 38.460 0.041 0.000 1.233 20 Y HN 0.177 nan 8.280 nan 0.000 0.539 21 R N 3.853 124.102 120.500 -0.417 0.000 3.591 21 R HA -0.268 4.073 4.340 0.002 0.000 0.268 21 R C 1.083 177.310 176.300 -0.121 0.000 1.102 21 R CA 0.913 56.863 56.100 -0.250 0.000 0.732 21 R CB -2.090 28.069 30.300 -0.236 0.000 1.117 21 R HN 1.308 nan 8.270 nan 0.000 0.472 22 G N -1.963 106.800 108.800 -0.063 0.000 2.175 22 G HA2 -0.338 3.623 3.960 0.002 0.000 0.244 22 G HA3 -0.338 3.623 3.960 0.002 0.000 0.244 22 G C -0.276 174.545 174.900 -0.132 0.000 0.982 22 G CA 0.134 45.153 45.100 -0.134 0.000 0.641 22 G HN 0.351 nan 8.290 nan 0.000 0.527 23 Y N 2.606 123.016 120.300 0.183 0.000 2.353 23 Y HA 0.546 5.097 4.550 0.001 0.000 0.340 23 Y C 1.173 177.262 175.900 0.314 0.000 0.972 23 Y CA -0.300 57.908 58.100 0.181 0.000 1.157 23 Y CB 1.248 39.725 38.460 0.027 0.000 1.157 23 Y HN 0.334 nan 8.280 nan 0.000 0.495 24 S N 2.425 118.326 115.700 0.336 0.000 2.593 24 S HA 0.053 4.524 4.470 0.002 0.000 0.269 24 S C 1.147 175.972 174.600 0.376 0.000 1.334 24 S CA -0.814 57.564 58.200 0.297 0.000 1.015 24 S CB 0.948 64.269 63.200 0.202 0.000 0.912 24 S HN 0.743 nan 8.310 nan 0.000 0.541 25 L N 2.484 123.909 121.223 0.337 0.000 2.043 25 L HA 0.003 4.344 4.340 0.002 0.000 0.212 25 L C 2.404 179.468 176.870 0.324 0.000 1.075 25 L CA 2.503 57.560 54.840 0.361 0.000 0.752 25 L CB -1.553 40.625 42.059 0.197 0.000 0.891 25 L HN 0.990 nan 8.230 nan 0.000 0.432 26 G N -0.907 108.042 108.800 0.249 0.000 2.450 26 G HA2 -0.327 3.634 3.960 0.002 0.000 0.220 26 G HA3 -0.327 3.634 3.960 0.002 0.000 0.220 26 G C 1.499 176.468 174.900 0.114 0.000 1.130 26 G CA 0.847 46.089 45.100 0.237 0.000 0.760 26 G HN 0.506 nan 8.290 nan 0.000 0.557 27 N N 0.172 118.936 118.700 0.106 0.000 2.149 27 N HA -0.127 4.614 4.740 0.002 0.000 0.188 27 N C 1.956 177.291 175.510 -0.292 0.000 1.019 27 N CA 1.406 54.460 53.050 0.007 0.000 0.857 27 N CB -0.246 38.177 38.487 -0.106 0.000 0.997 27 N HN 0.609 nan 8.380 nan 0.000 0.426 28 W N 0.945 122.161 121.300 -0.140 0.000 2.443 28 W HA 0.044 4.704 4.660 0.001 0.000 0.296 28 W C 2.393 178.752 176.519 -0.266 0.000 1.202 28 W CA -0.148 57.023 57.345 -0.290 0.000 1.312 28 W CB -0.932 28.376 29.460 -0.253 0.000 1.120 28 W HN -0.228 nan 8.180 nan 0.000 0.536 29 V N 0.166 120.098 119.914 0.030 0.000 2.255 29 V HA -0.388 3.733 4.120 0.002 0.000 0.247 29 V C 2.246 178.193 176.094 -0.245 0.000 1.051 29 V CA 1.925 64.206 62.300 -0.033 0.000 1.018 29 V CB -1.487 30.368 31.823 0.054 0.000 0.641 29 V HN 0.447 nan 8.190 nan 0.000 0.445 30 c N 0.264 118.493 118.600 -0.619 0.000 2.413 30 c HA -0.136 4.435 4.570 0.002 0.000 0.277 30 c C 3.077 176.912 174.090 -0.425 0.000 1.265 30 c CA 0.890 56.552 56.329 -1.113 0.000 1.752 30 c CB -1.310 40.619 42.510 -0.969 0.000 1.998 30 c HN 0.606 nan 8.230 nan 0.000 0.489 31 A N 0.237 122.932 122.820 -0.208 0.000 1.877 31 A HA 0.094 4.415 4.320 0.002 0.000 0.216 31 A C 2.469 179.898 177.584 -0.257 0.000 1.186 31 A CA 2.201 54.117 52.037 -0.202 0.000 0.620 31 A CB -1.189 17.466 19.000 -0.574 0.000 0.822 31 A HN 0.840 nan 8.150 nan 0.000 0.443 32 A N -0.313 122.370 122.820 -0.229 0.000 1.969 32 A HA -0.118 4.204 4.320 0.002 0.000 0.218 32 A C 2.031 179.508 177.584 -0.178 0.000 1.169 32 A CA 2.274 54.237 52.037 -0.124 0.000 0.635 32 A CB -0.370 18.642 19.000 0.021 0.000 0.810 32 A HN 0.493 nan 8.150 nan 0.000 0.445 33 K N -0.565 119.605 120.400 -0.384 0.000 2.026 33 K HA -0.076 4.245 4.320 0.002 0.000 0.208 33 K C 1.172 177.371 176.600 -0.669 0.000 1.048 33 K CA 1.810 57.566 56.287 -0.887 0.000 0.929 33 K CB -0.548 31.287 32.500 -1.108 0.000 0.713 33 K HN 0.366 nan 8.250 nan 0.000 0.439 34 F N 0.953 120.759 119.950 -0.239 0.000 2.743 34 F HA 0.136 4.664 4.527 0.002 0.000 0.297 34 F C 1.941 177.692 175.800 -0.082 0.000 1.131 34 F CA 0.382 58.303 58.000 -0.133 0.000 1.426 34 F CB 0.164 39.112 39.000 -0.086 0.000 1.116 34 F HN 0.057 nan 8.300 nan 0.000 0.583 35 E N -0.352 119.869 120.200 0.035 0.000 2.086 35 E HA -0.034 4.318 4.350 0.002 0.000 0.190 35 E C 1.876 178.489 176.600 0.022 0.000 0.975 35 E CA 1.543 57.976 56.400 0.054 0.000 0.813 35 E CB -0.244 29.474 29.700 0.031 0.000 0.768 35 E HN 0.389 nan 8.360 nan 0.000 0.457 36 S N -0.991 114.687 115.700 -0.036 0.000 2.820 36 S HA 0.103 4.574 4.470 0.002 0.000 0.265 36 S C 0.442 175.000 174.600 -0.070 0.000 1.043 36 S CA 0.116 58.305 58.200 -0.019 0.000 1.245 36 S CB 0.198 63.412 63.200 0.023 0.000 1.187 36 S HN 0.041 nan 8.310 nan 0.000 0.673 37 N N 1.248 119.816 118.700 -0.220 0.000 2.735 37 N HA -0.217 4.524 4.740 0.002 0.000 0.248 37 N C -0.384 174.971 175.510 -0.258 0.000 1.083 37 N CA 0.983 53.802 53.050 -0.385 0.000 0.703 37 N CB -2.216 36.140 38.487 -0.219 0.000 1.005 37 N HN 0.607 nan 8.380 nan 0.000 0.550 38 F N -4.088 115.849 119.950 -0.022 0.000 2.746 38 F HA -0.251 4.277 4.527 0.002 0.000 0.315 38 F C 0.765 176.628 175.800 0.105 0.000 0.666 38 F CA 0.629 58.647 58.000 0.030 0.000 1.381 38 F CB -2.171 36.879 39.000 0.082 0.000 1.739 38 F HN 0.400 nan 8.300 nan 0.000 0.322 39 N N 1.143 119.972 118.700 0.215 0.000 2.439 39 N HA 0.312 5.053 4.740 0.002 0.000 0.249 39 N C 1.184 176.785 175.510 0.152 0.000 1.003 39 N CA 0.701 53.855 53.050 0.174 0.000 0.942 39 N CB 1.115 39.665 38.487 0.104 0.000 1.115 39 N HN 0.234 nan 8.380 nan 0.000 0.505 40 T N 0.823 115.490 114.554 0.188 0.000 2.962 40 T HA -0.132 4.220 4.350 0.002 0.000 0.270 40 T C 0.935 175.711 174.700 0.127 0.000 1.088 40 T CA 1.231 63.423 62.100 0.154 0.000 1.127 40 T CB -0.090 68.897 68.868 0.198 0.000 0.883 40 T HN 0.586 nan 8.240 nan 0.000 0.493 41 Q N 0.664 120.533 119.800 0.115 0.000 2.280 41 Q HA 0.511 4.853 4.340 0.002 0.000 0.201 41 Q C 0.743 176.796 176.000 0.088 0.000 0.890 41 Q CA -0.316 55.549 55.803 0.103 0.000 0.947 41 Q CB 0.355 29.144 28.738 0.084 0.000 1.081 41 Q HN 0.687 nan 8.270 nan 0.000 0.502 42 A N 0.963 123.831 122.820 0.079 0.000 2.498 42 A HA 0.324 4.645 4.320 0.002 0.000 0.239 42 A C 0.073 177.674 177.584 0.029 0.000 1.068 42 A CA 0.613 52.679 52.037 0.049 0.000 0.766 42 A CB 0.594 19.621 19.000 0.045 0.000 1.003 42 A HN 0.071 nan 8.150 nan 0.000 0.497 43 T N 1.307 115.847 114.554 -0.023 0.000 2.982 43 T HA 0.537 4.888 4.350 0.002 0.000 0.321 43 T C -1.190 173.439 174.700 -0.118 0.000 1.229 43 T CA -0.552 61.471 62.100 -0.128 0.000 1.044 43 T CB 1.160 69.972 68.868 -0.093 0.000 1.184 43 T HN 0.850 nan 8.240 nan 0.000 0.477 44 N N 1.493 120.088 118.700 -0.175 0.000 2.503 44 N HA 0.333 5.075 4.740 0.002 0.000 0.287 44 N C -1.030 174.407 175.510 -0.121 0.000 1.096 44 N CA -0.687 52.303 53.050 -0.100 0.000 0.936 44 N CB 1.063 39.521 38.487 -0.048 0.000 1.570 44 N HN 0.251 nan 8.380 nan 0.000 0.504 45 R N 2.305 122.757 120.500 -0.080 0.000 2.389 45 R HA 0.312 4.653 4.340 0.002 0.000 0.295 45 R C -0.395 175.887 176.300 -0.030 0.000 1.075 45 R CA -0.273 55.792 56.100 -0.059 0.000 1.005 45 R CB -0.030 30.250 30.300 -0.034 0.000 0.987 45 R HN 0.620 nan 8.270 nan 0.000 0.452 46 N N 0.357 119.045 118.700 -0.020 0.000 2.477 46 N HA 0.126 4.867 4.740 0.002 0.000 0.284 46 N C 1.083 176.594 175.510 0.001 0.000 1.182 46 N CA -0.291 52.759 53.050 -0.000 0.000 0.949 46 N CB 1.343 39.839 38.487 0.015 0.000 1.204 46 N HN 0.451 nan 8.380 nan 0.000 0.526 47 T N -2.935 111.623 114.554 0.006 0.000 2.995 47 T HA -0.144 4.208 4.350 0.002 0.000 0.269 47 T C 0.929 175.629 174.700 -0.000 0.000 1.091 47 T CA 0.859 62.961 62.100 0.003 0.000 1.128 47 T CB -0.202 68.670 68.868 0.006 0.000 0.891 47 T HN 0.581 nan 8.240 nan 0.000 0.492 48 D N 1.418 121.818 120.400 0.000 0.000 2.378 48 D HA 0.145 4.786 4.640 0.002 0.000 0.227 48 D C 1.705 177.991 176.300 -0.024 0.000 1.012 48 D CA 0.806 54.798 54.000 -0.012 0.000 0.905 48 D CB -0.792 39.999 40.800 -0.015 0.000 0.895 48 D HN 0.635 nan 8.370 nan 0.000 0.532 49 G N -0.052 108.739 108.800 -0.015 0.000 2.195 49 G HA2 -0.262 3.700 3.960 0.002 0.000 0.224 49 G HA3 -0.262 3.700 3.960 0.002 0.000 0.224 49 G C 0.395 175.291 174.900 -0.007 0.000 0.990 49 G CA 0.383 45.474 45.100 -0.014 0.000 0.639 49 G HN 0.833 nan 8.290 nan 0.000 0.514 50 S N -0.272 115.424 115.700 -0.008 0.000 2.645 50 S HA 0.772 5.243 4.470 0.002 0.000 0.266 50 S C -0.032 174.578 174.600 0.016 0.000 1.258 50 S CA 0.684 58.893 58.200 0.015 0.000 0.990 50 S CB 2.120 65.323 63.200 0.006 0.000 0.967 50 S HN 0.669 nan 8.310 nan 0.000 0.556 51 T N 1.589 116.165 114.554 0.036 0.000 2.876 51 T HA 0.471 4.822 4.350 0.002 0.000 0.289 51 T C -1.490 173.096 174.700 -0.189 0.000 1.014 51 T CA -0.679 61.331 62.100 -0.151 0.000 0.986 51 T CB 1.383 70.057 68.868 -0.323 0.000 1.021 51 T HN 0.638 nan 8.240 nan 0.000 0.458 52 D N 1.380 121.635 120.400 -0.241 0.000 2.255 52 D HA 0.459 5.100 4.640 0.002 0.000 0.249 52 D C -0.891 175.221 176.300 -0.313 0.000 1.078 52 D CA 0.200 54.132 54.000 -0.114 0.000 0.896 52 D CB 0.735 41.528 40.800 -0.011 0.000 1.194 52 D HN 0.424 nan 8.370 nan 0.000 0.429 53 Y N -0.066 120.295 120.300 0.103 0.000 2.457 53 Y HA 0.522 5.073 4.550 0.001 0.000 0.343 53 Y C 0.933 176.879 175.900 0.077 0.000 0.994 53 Y CA -0.592 57.557 58.100 0.082 0.000 1.031 53 Y CB 2.294 40.798 38.460 0.075 0.000 1.246 53 Y HN 0.646 nan 8.280 nan 0.000 0.449 54 G N 1.425 110.347 108.800 0.202 0.000 2.698 54 G HA2 -0.247 3.715 3.960 0.002 0.000 0.225 54 G HA3 -0.247 3.715 3.960 0.002 0.000 0.225 54 G C 0.706 175.661 174.900 0.091 0.000 1.345 54 G CA -0.236 44.947 45.100 0.137 0.000 0.871 54 G HN 1.144 nan 8.290 nan 0.000 0.540 55 I N -2.144 118.457 120.570 0.052 0.000 2.381 55 I HA -0.010 4.161 4.170 0.002 0.000 0.255 55 I C 1.978 178.089 176.117 -0.010 0.000 1.140 55 I CA 2.030 63.339 61.300 0.016 0.000 1.404 55 I CB -0.346 37.626 38.000 -0.047 0.000 1.075 55 I HN 0.305 nan 8.210 nan 0.000 0.433 56 L N 0.306 121.541 121.223 0.020 0.000 3.016 56 L HA 0.260 4.601 4.340 0.002 0.000 0.267 56 L C -0.008 177.023 176.870 0.267 0.000 1.182 56 L CA -0.154 54.704 54.840 0.030 0.000 0.997 56 L CB 0.196 42.229 42.059 -0.043 0.000 1.354 56 L HN 0.175 nan 8.230 nan 0.000 0.569 57 Q N 1.444 121.359 119.800 0.192 0.000 2.453 57 Q HA -0.177 4.164 4.340 0.002 0.000 0.330 57 Q C -0.472 175.672 176.000 0.240 0.000 1.417 57 Q CA 0.767 56.689 55.803 0.197 0.000 0.902 57 Q CB -1.341 27.499 28.738 0.170 0.000 1.154 57 Q HN 0.238 nan 8.270 nan 0.000 0.395 58 I N 1.169 121.886 120.570 0.244 0.000 2.371 58 I HA 0.143 4.314 4.170 0.002 0.000 0.290 58 I C 1.243 177.578 176.117 0.364 0.000 1.028 58 I CA -0.496 60.947 61.300 0.238 0.000 1.345 58 I CB 0.651 38.752 38.000 0.169 0.000 1.407 58 I HN 0.211 nan 8.210 nan 0.000 0.501 59 N N 3.825 122.790 118.700 0.441 0.000 2.530 59 N HA 0.008 4.749 4.740 0.002 0.000 0.273 59 N C 0.848 176.617 175.510 0.430 0.000 1.173 59 N CA 0.063 53.370 53.050 0.428 0.000 0.967 59 N CB 1.230 39.983 38.487 0.444 0.000 1.109 59 N HN 0.613 nan 8.380 nan 0.000 0.453 60 S N 2.730 118.622 115.700 0.320 0.000 2.603 60 S HA -0.015 4.456 4.470 0.002 0.000 0.220 60 S C 1.572 176.182 174.600 0.016 0.000 0.967 60 S CA -0.041 58.285 58.200 0.211 0.000 0.920 60 S CB 0.132 63.497 63.200 0.275 0.000 0.773 60 S HN 0.724 nan 8.310 nan 0.000 0.529 61 R N 0.566 121.019 120.500 -0.079 0.000 2.062 61 R HA 0.154 4.495 4.340 0.002 0.000 0.226 61 R C 1.367 177.287 176.300 -0.632 0.000 1.125 61 R CA 1.477 57.336 56.100 -0.401 0.000 0.966 61 R CB -0.561 29.421 30.300 -0.531 0.000 0.861 61 R HN 0.550 nan 8.270 nan 0.000 0.433 62 W N -1.854 119.222 121.300 -0.374 0.000 2.630 62 W HA 0.224 4.885 4.660 0.001 0.000 0.275 62 W C 1.420 177.479 176.519 -0.767 0.000 1.192 62 W CA -0.158 56.689 57.345 -0.829 0.000 1.410 62 W CB -0.238 28.296 29.460 -1.544 0.000 1.075 62 W HN 0.064 nan 8.180 nan 0.000 0.581 63 W N -0.665 120.757 121.300 0.203 0.000 2.777 63 W HA 0.236 4.897 4.660 0.001 0.000 0.260 63 W C 0.815 177.376 176.519 0.070 0.000 1.194 63 W CA 0.194 57.620 57.345 0.135 0.000 1.447 63 W CB -0.470 29.068 29.460 0.130 0.000 1.009 63 W HN -0.313 nan 8.180 nan 0.000 0.613 64 c N -0.325 118.423 118.600 0.247 0.000 3.154 64 c HA 0.715 5.286 4.570 0.002 0.000 0.312 64 c C -0.715 173.395 174.090 0.033 0.000 1.349 64 c CA -1.230 55.167 56.329 0.113 0.000 1.518 64 c CB 1.078 43.632 42.510 0.072 0.000 1.934 64 c HN 0.184 nan 8.230 nan 0.000 0.462 65 N N 0.641 119.328 118.700 -0.021 0.000 2.417 65 N HA 0.471 5.212 4.740 0.002 0.000 0.274 65 N C -0.136 175.325 175.510 -0.082 0.000 0.987 65 N CA -0.176 52.850 53.050 -0.040 0.000 0.912 65 N CB 1.230 39.697 38.487 -0.033 0.000 1.177 65 N HN 0.847 nan 8.380 nan 0.000 0.490 66 D N 2.208 122.570 120.400 -0.062 0.000 2.431 66 D HA 0.195 4.836 4.640 0.002 0.000 0.213 66 D C 1.083 177.371 176.300 -0.020 0.000 1.130 66 D CA 0.132 54.086 54.000 -0.076 0.000 0.834 66 D CB -0.414 40.372 40.800 -0.024 0.000 0.985 66 D HN 0.725 nan 8.370 nan 0.000 0.504 67 G N 2.062 110.851 108.800 -0.018 0.000 2.175 67 G HA2 -0.393 3.568 3.960 0.002 0.000 0.265 67 G HA3 -0.393 3.568 3.960 0.002 0.000 0.265 67 G C 0.806 175.707 174.900 0.001 0.000 0.979 67 G CA 0.628 45.722 45.100 -0.011 0.000 0.663 67 G HN 0.634 nan 8.290 nan 0.000 0.533 68 R N -1.189 119.320 120.500 0.015 0.000 2.592 68 R HA 0.411 4.752 4.340 0.002 0.000 0.439 68 R C -0.401 175.908 176.300 0.015 0.000 0.995 68 R CA 0.113 56.225 56.100 0.020 0.000 1.141 68 R CB 0.065 30.389 30.300 0.040 0.000 1.495 68 R HN 0.153 nan 8.270 nan 0.000 0.579 69 T N 2.472 117.025 114.554 -0.002 0.000 3.064 69 T HA 0.307 4.658 4.350 0.002 0.000 0.367 69 T C -2.629 172.037 174.700 -0.056 0.000 1.202 69 T CA -1.480 60.605 62.100 -0.024 0.000 1.133 69 T CB 1.578 70.434 68.868 -0.019 0.000 1.074 69 T HN -0.045 nan 8.240 nan 0.000 0.519 70 P HA 0.093 nan 4.420 nan 0.000 0.255 70 P C 1.134 178.373 177.300 -0.102 0.000 1.151 70 P CA 1.391 64.451 63.100 -0.067 0.000 0.767 70 P CB -0.041 31.624 31.700 -0.057 0.000 0.736 71 G N 2.362 111.101 108.800 -0.102 0.000 2.153 71 G HA2 -0.255 3.706 3.960 0.002 0.000 0.252 71 G HA3 -0.255 3.706 3.960 0.002 0.000 0.252 71 G C 0.303 175.090 174.900 -0.188 0.000 0.994 71 G CA 0.188 45.208 45.100 -0.134 0.000 0.698 71 G HN 0.763 nan 8.290 nan 0.000 0.521 72 S N 0.429 116.028 115.700 -0.168 0.000 2.560 72 S HA 0.604 5.075 4.470 0.002 0.000 0.284 72 S C 0.730 175.226 174.600 -0.174 0.000 1.327 72 S CA -0.403 57.676 58.200 -0.202 0.000 1.055 72 S CB 1.458 64.578 63.200 -0.133 0.000 0.868 72 S HN 0.549 nan 8.310 nan 0.000 0.506 73 R N 1.803 122.174 120.500 -0.215 0.000 2.500 73 R HA 0.401 4.742 4.340 0.002 0.000 0.277 73 R C -0.240 176.004 176.300 -0.094 0.000 1.026 73 R CA -0.742 55.275 56.100 -0.138 0.000 1.058 73 R CB -0.333 29.885 30.300 -0.136 0.000 1.078 73 R HN 0.799 nan 8.270 nan 0.000 0.509 74 N N 2.154 120.831 118.700 -0.037 0.000 2.757 74 N HA 0.134 4.875 4.740 0.002 0.000 0.296 74 N C 0.526 176.067 175.510 0.051 0.000 1.874 74 N CA -0.104 52.953 53.050 0.011 0.000 0.885 74 N CB 0.042 38.530 38.487 0.002 0.000 1.242 74 N HN 0.581 nan 8.380 nan 0.000 0.488 75 L N -0.673 120.586 121.223 0.061 0.000 2.189 75 L HA -0.188 4.153 4.340 0.002 0.000 0.214 75 L C 1.324 178.301 176.870 0.178 0.000 1.097 75 L CA 1.069 55.975 54.840 0.111 0.000 0.764 75 L CB -0.280 41.834 42.059 0.090 0.000 0.900 75 L HN 0.458 nan 8.230 nan 0.000 0.436 76 c N -0.444 118.286 118.600 0.216 0.000 2.697 76 c HA 0.132 4.703 4.570 0.002 0.000 0.267 76 c C 0.902 175.046 174.090 0.091 0.000 1.278 76 c CA -0.938 55.491 56.329 0.167 0.000 1.708 76 c CB -1.488 41.133 42.510 0.186 0.000 1.860 76 c HN 0.566 nan 8.230 nan 0.000 0.589 77 N N 1.994 120.737 118.700 0.073 0.000 2.686 77 N HA -0.197 4.544 4.740 0.002 0.000 0.261 77 N C -0.876 174.649 175.510 0.025 0.000 1.001 77 N CA 1.145 54.218 53.050 0.038 0.000 0.764 77 N CB -0.992 37.513 38.487 0.030 0.000 0.898 77 N HN 0.574 nan 8.380 nan 0.000 0.544 78 I N -3.570 117.014 120.570 0.023 0.000 2.802 78 I HA 0.572 4.743 4.170 0.002 0.000 0.298 78 I C -2.713 173.389 176.117 -0.025 0.000 1.176 78 I CA -2.858 58.442 61.300 -0.001 0.000 1.025 78 I CB 1.385 39.384 38.000 -0.002 0.000 1.243 78 I HN -0.245 nan 8.210 nan 0.000 0.424 79 P HA 0.178 nan 4.420 nan 0.000 0.271 79 P C 0.337 177.550 177.300 -0.144 0.000 1.218 79 P CA -0.265 62.783 63.100 -0.086 0.000 0.780 79 P CB 0.597 32.254 31.700 -0.071 0.000 0.901 80 c N 0.885 119.320 118.600 -0.274 0.000 2.432 80 c HA -0.111 4.460 4.570 0.002 0.000 0.280 80 c C 2.708 176.529 174.090 -0.448 0.000 1.353 80 c CA 1.576 57.586 56.329 -0.531 0.000 1.766 80 c CB -1.742 40.040 42.510 -1.214 0.000 1.924 80 c HN 0.695 nan 8.230 nan 0.000 0.509 81 S N 1.739 117.270 115.700 -0.280 0.000 2.442 81 S HA -0.083 4.389 4.470 0.002 0.000 0.236 81 S C 1.836 176.399 174.600 -0.061 0.000 1.007 81 S CA 1.336 59.462 58.200 -0.123 0.000 0.965 81 S CB -0.378 62.780 63.200 -0.070 0.000 0.773 81 S HN 0.621 nan 8.310 nan 0.000 0.504 82 A N 0.982 123.760 122.820 -0.071 0.000 2.066 82 A HA 0.300 4.622 4.320 0.002 0.000 0.218 82 A C 1.887 179.457 177.584 -0.023 0.000 1.157 82 A CA 0.731 52.746 52.037 -0.037 0.000 0.670 82 A CB -0.493 18.484 19.000 -0.039 0.000 0.804 82 A HN 0.482 nan 8.150 nan 0.000 0.453 83 L N -0.563 120.645 121.223 -0.026 0.000 2.599 83 L HA 0.145 4.486 4.340 0.002 0.000 0.230 83 L C 1.598 178.510 176.870 0.070 0.000 1.141 83 L CA 0.936 55.789 54.840 0.022 0.000 0.877 83 L CB -0.421 41.671 42.059 0.055 0.000 1.009 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -2.181 119.082 121.223 0.067 0.000 2.607 84 L HA 0.163 4.504 4.340 0.002 0.000 0.228 84 L C 1.264 178.182 176.870 0.079 0.000 1.123 84 L CA -0.094 54.805 54.840 0.099 0.000 0.890 84 L CB -0.039 42.089 42.059 0.116 0.000 1.103 84 L HN 0.110 nan 8.230 nan 0.000 0.468 85 S N -0.185 115.549 115.700 0.057 0.000 2.593 85 S HA 0.009 4.480 4.470 0.002 0.000 0.269 85 S C 1.522 176.178 174.600 0.093 0.000 1.334 85 S CA 0.156 58.389 58.200 0.055 0.000 1.015 85 S CB 1.205 64.423 63.200 0.029 0.000 0.912 85 S HN 0.355 nan 8.310 nan 0.000 0.541 86 S N 1.533 117.287 115.700 0.090 0.000 2.481 86 S HA -0.036 4.435 4.470 0.002 0.000 0.231 86 S C 0.317 175.039 174.600 0.203 0.000 0.996 86 S CA 0.637 58.914 58.200 0.129 0.000 0.942 86 S CB -0.383 62.836 63.200 0.032 0.000 0.768 86 S HN 0.812 nan 8.310 nan 0.000 0.520 87 D N 1.655 122.129 120.400 0.124 0.000 2.274 87 D HA 0.239 4.880 4.640 0.002 0.000 0.239 87 D C 0.963 177.272 176.300 0.016 0.000 1.104 87 D CA -0.859 53.205 54.000 0.107 0.000 0.840 87 D CB 0.843 41.684 40.800 0.068 0.000 1.100 87 D HN 0.411 nan 8.370 nan 0.000 0.477 88 I N 0.807 121.340 120.570 -0.061 0.000 3.564 88 I HA 0.012 4.183 4.170 0.002 0.000 0.294 88 I C 1.170 177.049 176.117 -0.397 0.000 1.289 88 I CA -0.116 61.041 61.300 -0.237 0.000 1.325 88 I CB -0.333 37.456 38.000 -0.353 0.000 1.039 88 I HN 0.149 nan 8.210 nan 0.000 0.474 89 T N 1.892 116.179 114.554 -0.445 0.000 2.635 89 T HA -0.240 4.111 4.350 0.002 0.000 0.267 89 T C 2.162 176.704 174.700 -0.263 0.000 1.040 89 T CA 2.159 63.981 62.100 -0.463 0.000 1.156 89 T CB -0.375 68.386 68.868 -0.179 0.000 0.863 89 T HN 0.638 nan 8.240 nan 0.000 0.430 90 A N 0.918 123.642 122.820 -0.160 0.000 1.902 90 A HA -0.075 4.246 4.320 0.002 0.000 0.217 90 A C 2.648 180.167 177.584 -0.108 0.000 1.181 90 A CA 1.961 53.936 52.037 -0.103 0.000 0.623 90 A CB -0.994 17.971 19.000 -0.059 0.000 0.818 90 A HN 0.418 nan 8.150 nan 0.000 0.443 91 S N -0.745 114.881 115.700 -0.123 0.000 2.382 91 S HA -0.116 4.355 4.470 0.002 0.000 0.228 91 S C 1.910 176.406 174.600 -0.173 0.000 1.027 91 S CA 1.384 59.517 58.200 -0.112 0.000 0.991 91 S CB -0.364 62.776 63.200 -0.099 0.000 0.823 91 S HN 0.340 nan 8.310 nan 0.000 0.469 92 V N 2.607 122.361 119.914 -0.267 0.000 2.270 92 V HA -0.152 3.969 4.120 0.002 0.000 0.245 92 V C 2.184 178.092 176.094 -0.310 0.000 1.043 92 V CA 1.572 63.666 62.300 -0.344 0.000 1.014 92 V CB -0.753 30.818 31.823 -0.420 0.000 0.645 92 V HN 0.437 nan 8.190 nan 0.000 0.447 93 N N -0.493 118.067 118.700 -0.233 0.000 2.094 93 N HA -0.222 4.520 4.740 0.002 0.000 0.191 93 N C 1.828 177.260 175.510 -0.129 0.000 1.023 93 N CA 1.938 54.887 53.050 -0.169 0.000 0.857 93 N CB -0.814 37.611 38.487 -0.103 0.000 1.013 93 N HN 0.553 nan 8.380 nan 0.000 0.426 94 c N 0.626 119.165 118.600 -0.102 0.000 2.467 94 c HA 0.253 4.824 4.570 0.002 0.000 0.279 94 c C 2.745 176.755 174.090 -0.133 0.000 1.347 94 c CA 0.607 56.895 56.329 -0.069 0.000 1.748 94 c CB -1.191 41.312 42.510 -0.012 0.000 1.977 94 c HN 0.464 nan 8.230 nan 0.000 0.501 95 A N 0.594 123.350 122.820 -0.107 0.000 1.902 95 A HA -0.195 4.127 4.320 0.002 0.000 0.217 95 A C 2.184 179.740 177.584 -0.046 0.000 1.181 95 A CA 1.787 53.834 52.037 0.016 0.000 0.623 95 A CB -0.578 18.442 19.000 0.033 0.000 0.818 95 A HN 0.737 nan 8.150 nan 0.000 0.443 96 K N -0.527 119.709 120.400 -0.273 0.000 2.103 96 K HA -0.210 4.112 4.320 0.002 0.000 0.207 96 K C 2.140 178.735 176.600 -0.009 0.000 1.048 96 K CA 1.780 57.851 56.287 -0.359 0.000 0.930 96 K CB -0.104 32.046 32.500 -0.583 0.000 0.716 96 K HN 0.455 nan 8.250 nan 0.000 0.444 97 K N 1.470 121.851 120.400 -0.032 0.000 2.116 97 K HA -0.018 4.303 4.320 0.002 0.000 0.203 97 K C 1.745 178.327 176.600 -0.030 0.000 1.052 97 K CA 0.873 57.184 56.287 0.040 0.000 0.952 97 K CB -0.033 32.521 32.500 0.090 0.000 0.729 97 K HN 0.012 nan 8.250 nan 0.000 0.446 98 I N 0.533 120.909 120.570 -0.323 0.000 2.226 98 I HA -0.148 4.023 4.170 0.002 0.000 0.245 98 I C 0.251 176.254 176.117 -0.190 0.000 1.100 98 I CA 0.539 61.495 61.300 -0.573 0.000 1.374 98 I CB 0.010 37.422 38.000 -0.980 0.000 1.057 98 I HN -0.144 nan 8.210 nan 0.000 0.413 99 V N 2.679 122.611 119.914 0.030 0.000 2.338 99 V HA 0.136 4.257 4.120 0.002 0.000 0.255 99 V C 0.424 176.669 176.094 0.252 0.000 1.082 99 V CA -0.166 62.246 62.300 0.187 0.000 0.951 99 V CB -0.115 31.964 31.823 0.426 0.000 1.102 99 V HN 0.383 nan 8.190 nan 0.000 0.489 105 M N 1.496 120.795 119.600 -0.502 0.000 2.618 105 M HA 0.164 4.645 4.480 0.002 0.000 0.240 105 M C 1.476 177.587 176.300 -0.315 0.000 1.123 105 M CA 0.374 55.183 55.300 -0.818 0.000 1.060 105 M CB -0.254 30.981 32.600 -2.275 0.000 1.535 105 M HN 0.352 nan 8.290 nan 0.000 0.507 106 N N 0.926 119.608 118.700 -0.029 0.000 2.512 106 N HA -0.020 4.721 4.740 0.002 0.000 0.183 106 N C 1.793 177.336 175.510 0.055 0.000 1.073 106 N CA 0.764 53.921 53.050 0.178 0.000 0.911 106 N CB -0.061 38.526 38.487 0.167 0.000 0.964 106 N HN 0.322 nan 8.380 nan 0.000 0.447 107 A N 0.928 123.665 122.820 -0.139 0.000 1.903 107 A HA -0.174 4.147 4.320 0.002 0.000 0.219 107 A C 0.348 177.775 177.584 -0.262 0.000 1.191 107 A CA 1.000 52.832 52.037 -0.342 0.000 0.638 107 A CB -0.470 18.058 19.000 -0.786 0.000 0.823 107 A HN 0.376 nan 8.150 nan 0.000 0.451 108 W N 0.595 121.877 121.300 -0.030 0.000 2.433 108 W HA 0.384 5.046 4.660 0.004 0.000 0.331 108 W C 0.810 177.405 176.519 0.126 0.000 1.110 108 W CA -0.763 56.601 57.345 0.032 0.000 1.450 108 W CB 0.437 29.890 29.460 -0.013 0.000 1.348 108 W HN 0.085 nan 8.180 nan 0.000 0.415 109 V N 3.816 123.868 119.914 0.230 0.000 2.287 109 V HA -0.347 3.774 4.120 0.002 0.000 0.248 109 V C 2.379 178.536 176.094 0.105 0.000 1.053 109 V CA 2.626 65.008 62.300 0.138 0.000 1.027 109 V CB -1.147 30.720 31.823 0.074 0.000 0.646 109 V HN 0.655 nan 8.190 nan 0.000 0.447 110 A N -0.605 122.285 122.820 0.117 0.000 1.883 110 A HA -0.318 4.003 4.320 0.002 0.000 0.217 110 A C 1.975 179.538 177.584 -0.035 0.000 1.186 110 A CA 2.243 54.277 52.037 -0.006 0.000 0.624 110 A CB -1.103 17.926 19.000 0.048 0.000 0.822 110 A HN 0.750 nan 8.150 nan 0.000 0.444 111 W N 0.468 121.748 121.300 -0.033 0.000 2.318 111 W HA -0.245 4.416 4.660 0.001 0.000 0.313 111 W C 2.416 178.892 176.519 -0.070 0.000 1.221 111 W CA 2.337 59.638 57.345 -0.073 0.000 1.266 111 W CB -0.241 29.163 29.460 -0.092 0.000 1.150 111 W HN 0.297 nan 8.180 nan 0.000 0.496 112 R N -0.015 120.491 120.500 0.010 0.000 2.096 112 R HA -0.171 4.170 4.340 0.002 0.000 0.235 112 R C 1.895 178.013 176.300 -0.303 0.000 1.127 112 R CA 2.189 58.167 56.100 -0.203 0.000 0.968 112 R CB -0.577 29.770 30.300 0.079 0.000 0.861 112 R HN 0.382 nan 8.270 nan 0.000 0.440 113 N N -1.107 117.461 118.700 -0.221 0.000 2.395 113 N HA 0.008 4.749 4.740 0.002 0.000 0.175 113 N C 1.161 176.506 175.510 -0.276 0.000 1.029 113 N CA 0.442 53.365 53.050 -0.210 0.000 0.897 113 N CB 0.361 38.753 38.487 -0.158 0.000 0.991 113 N HN 0.095 nan 8.380 nan 0.000 0.441 114 R N -1.207 119.069 120.500 -0.372 0.000 2.419 114 R HA 0.304 4.645 4.340 0.002 0.000 0.235 114 R C 0.766 176.905 176.300 -0.268 0.000 0.899 114 R CA 0.127 55.986 56.100 -0.401 0.000 1.048 114 R CB 0.524 30.321 30.300 -0.838 0.000 1.182 114 R HN 0.217 nan 8.270 nan 0.000 0.544 115 c N 0.288 118.651 118.600 -0.396 0.000 2.426 115 c HA 0.186 4.757 4.570 0.002 0.000 0.436 115 c C 0.962 174.750 174.090 -0.504 0.000 1.380 115 c CA -0.439 55.680 56.329 -0.350 0.000 2.446 115 c CB 0.172 42.401 42.510 -0.467 0.000 2.794 115 c HN 0.231 nan 8.230 nan 0.000 0.559 116 K N 1.278 121.095 120.400 -0.972 0.000 2.447 116 K HA 0.347 4.668 4.320 0.002 0.000 0.281 116 K C 1.053 177.436 176.600 -0.361 0.000 1.031 116 K CA 1.227 57.008 56.287 -0.844 0.000 1.019 116 K CB -0.090 31.682 32.500 -1.214 0.000 0.918 116 K HN 0.656 nan 8.250 nan 0.000 0.476 117 G N 2.464 111.155 108.800 -0.182 0.000 2.176 117 G HA2 -0.289 3.672 3.960 0.002 0.000 0.253 117 G HA3 -0.289 3.672 3.960 0.002 0.000 0.253 117 G C 0.193 175.064 174.900 -0.049 0.000 0.979 117 G CA 0.575 45.620 45.100 -0.090 0.000 0.641 117 G HN 0.855 nan 8.290 nan 0.000 0.530 118 T N -2.264 112.268 114.554 -0.036 0.000 2.884 118 T HA 0.540 4.891 4.350 0.002 0.000 0.277 118 T C 0.032 174.772 174.700 0.065 0.000 0.976 118 T CA 0.286 62.400 62.100 0.024 0.000 0.956 118 T CB 1.876 70.786 68.868 0.070 0.000 1.113 118 T HN 0.097 nan 8.240 nan 0.000 0.554 119 D N 0.868 121.314 120.400 0.077 0.000 2.545 119 D HA 0.152 4.794 4.640 0.002 0.000 0.227 119 D C 1.540 177.941 176.300 0.170 0.000 1.150 119 D CA -0.204 53.851 54.000 0.091 0.000 1.046 119 D CB -0.407 40.422 40.800 0.049 0.000 1.098 119 D HN 0.525 nan 8.370 nan 0.000 0.502 120 V N 0.919 120.968 119.914 0.225 0.000 3.078 120 V HA -0.131 3.990 4.120 0.002 0.000 0.265 120 V C 1.693 178.026 176.094 0.397 0.000 1.122 120 V CA 0.931 63.462 62.300 0.386 0.000 1.141 120 V CB -0.315 31.674 31.823 0.277 0.000 0.735 120 V HN 0.341 nan 8.190 nan 0.000 0.498 121 Q N 0.716 120.658 119.800 0.238 0.000 2.378 121 Q HA 0.175 4.516 4.340 0.002 0.000 0.205 121 Q C 2.439 178.531 176.000 0.152 0.000 0.954 121 Q CA 1.363 57.282 55.803 0.194 0.000 0.901 121 Q CB -0.312 28.506 28.738 0.133 0.000 0.981 121 Q HN 0.759 nan 8.270 nan 0.000 0.483 122 A N 0.184 123.063 122.820 0.098 0.000 1.927 122 A HA -0.205 4.116 4.320 0.002 0.000 0.220 122 A C 1.624 179.185 177.584 -0.038 0.000 1.185 122 A CA 1.439 53.458 52.037 -0.030 0.000 0.639 122 A CB -1.155 17.755 19.000 -0.151 0.000 0.820 122 A HN 0.477 nan 8.150 nan 0.000 0.451 123 W N -0.965 120.379 121.300 0.074 0.000 2.387 123 W HA -0.086 4.576 4.660 0.003 0.000 0.272 123 W C 1.576 178.135 176.519 0.068 0.000 1.224 123 W CA 0.428 57.825 57.345 0.086 0.000 1.210 123 W CB -0.268 29.260 29.460 0.114 0.000 1.125 123 W HN 0.226 nan 8.180 nan 0.000 0.572 124 I N -0.625 120.097 120.570 0.254 0.000 3.265 124 I HA 0.050 4.221 4.170 0.002 0.000 0.282 124 I C 1.111 177.286 176.117 0.097 0.000 1.207 124 I CA -0.052 61.347 61.300 0.164 0.000 1.449 124 I CB -0.881 37.214 38.000 0.158 0.000 1.121 124 I HN -0.233 nan 8.210 nan 0.000 0.442 125 R N 0.402 120.945 120.500 0.073 0.000 2.490 125 R HA 0.423 4.764 4.340 0.002 0.000 0.280 125 R C 1.049 177.363 176.300 0.024 0.000 1.077 125 R CA 0.727 56.850 56.100 0.039 0.000 1.065 125 R CB 0.290 30.604 30.300 0.023 0.000 1.003 125 R HN 0.349 nan 8.270 nan 0.000 0.470 126 G N 0.948 109.759 108.800 0.020 0.000 2.159 126 G HA2 -0.239 3.722 3.960 0.002 0.000 0.227 126 G HA3 -0.239 3.722 3.960 0.002 0.000 0.227 126 G C 0.089 175.001 174.900 0.020 0.000 0.986 126 G CA -0.307 44.801 45.100 0.014 0.000 0.651 126 G HN 0.609 nan 8.290 nan 0.000 0.523 127 C N 0.000 119.315 119.300 0.026 0.000 2.653 127 C HA 0.000 4.461 4.460 0.002 0.000 0.325 127 C CA 0.000 59.033 59.018 0.026 0.000 1.963 127 C CB 0.000 27.761 27.740 0.035 0.000 2.134 127 C HN 0.000 nan 8.230 nan 0.000 0.568