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 3lr6_1_A DATA FIRST_RESID 6 DATA SEQUENCE HTTPWTNPGL AENFMNSFMQ GLSSMPGFTA SQLDNMSTIA QSMVQSIQSL DATA SEQUENCE AAQGRTSPNK LQALNMAFAS SMAEIAASEE GGGSLSTKTS SIASAMSNAF DATA SEQUENCE LQTTGVVNQP FINEITQLVS MFAQA 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.322 175.328 -0.010 0.000 0.993 6 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 6 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 7 T N -2.069 112.510 114.554 0.042 0.000 3.044 7 T HA 0.157 4.507 4.350 -0.000 0.000 0.260 7 T C 0.957 175.646 174.700 -0.018 0.000 1.019 7 T CA 0.295 62.404 62.100 0.015 0.000 0.921 7 T CB 0.698 69.564 68.868 -0.004 0.000 1.053 7 T HN 0.327 nan 8.240 nan 0.000 0.533 8 T N -1.559 112.974 114.554 -0.035 0.000 2.916 8 T HA 0.571 4.920 4.350 -0.000 0.000 0.292 8 T C -2.577 172.058 174.700 -0.107 0.000 1.064 8 T CA -1.959 60.074 62.100 -0.113 0.000 1.011 8 T CB 1.889 70.630 68.868 -0.211 0.000 1.152 8 T HN -0.337 nan 8.240 nan 0.000 0.510 9 P HA 0.005 nan 4.420 nan 0.000 0.221 9 P C 0.514 177.810 177.300 -0.008 0.000 1.145 9 P CA 0.729 63.715 63.100 -0.191 0.000 0.795 9 P CB -0.039 31.367 31.700 -0.490 0.000 0.775 10 W N -0.345 120.848 121.300 -0.180 0.000 3.139 10 W HA 0.181 4.841 4.660 0.000 0.000 0.260 10 W C 1.379 177.854 176.519 -0.074 0.000 1.312 10 W CA 1.151 58.406 57.345 -0.149 0.000 1.606 10 W CB -1.544 27.817 29.460 -0.164 0.000 1.118 10 W HN 0.152 nan 8.180 nan 0.000 0.675 11 T N -4.637 110.001 114.554 0.140 0.000 2.969 11 T HA 0.141 4.491 4.350 -0.000 0.000 0.258 11 T C 0.236 175.038 174.700 0.169 0.000 0.962 11 T CA -0.086 62.093 62.100 0.132 0.000 0.903 11 T CB 0.050 68.963 68.868 0.075 0.000 1.177 11 T HN -0.120 nan 8.240 nan 0.000 0.511 12 N N 2.118 120.878 118.700 0.101 0.000 2.442 12 N HA 0.337 5.077 4.740 -0.000 0.000 0.274 12 N C -2.330 173.197 175.510 0.028 0.000 1.002 12 N CA -2.100 50.992 53.050 0.071 0.000 0.910 12 N CB 2.777 41.301 38.487 0.062 0.000 1.244 12 N HN -0.103 nan 8.380 nan 0.000 0.492 13 P HA -0.038 nan 4.420 nan 0.000 0.217 13 P C 1.267 178.563 177.300 -0.008 0.000 1.150 13 P CA 1.031 64.131 63.100 -0.000 0.000 0.832 13 P CB 0.178 31.873 31.700 -0.008 0.000 0.787 14 G N 0.397 109.191 108.800 -0.009 0.000 2.422 14 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 14 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 14 G C 1.668 176.566 174.900 -0.003 0.000 1.146 14 G CA 0.494 45.589 45.100 -0.009 0.000 0.769 14 G HN 0.234 nan 8.290 nan 0.000 0.547 15 L N 0.424 121.648 121.223 0.001 0.000 2.109 15 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 15 L C 3.407 180.284 176.870 0.012 0.000 1.086 15 L CA 0.781 55.625 54.840 0.007 0.000 0.760 15 L CB -0.413 41.645 42.059 -0.001 0.000 0.910 15 L HN 0.303 nan 8.230 nan 0.000 0.437 16 A N 0.424 123.237 122.820 -0.012 0.000 1.883 16 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 16 A C 2.127 179.696 177.584 -0.024 0.000 1.186 16 A CA 1.920 53.940 52.037 -0.027 0.000 0.624 16 A CB -0.466 18.518 19.000 -0.027 0.000 0.822 16 A HN 0.459 nan 8.150 nan 0.000 0.444 17 E N -0.509 119.672 120.200 -0.032 0.000 2.031 17 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 17 E C 2.023 178.600 176.600 -0.039 0.000 0.994 17 E CA 1.286 57.657 56.400 -0.049 0.000 0.800 17 E CB -0.332 29.348 29.700 -0.034 0.000 0.752 17 E HN 0.786 nan 8.360 nan 0.000 0.447 18 N N -0.133 118.561 118.700 -0.010 0.000 2.060 18 N HA -0.257 4.482 4.740 -0.000 0.000 0.195 18 N C 1.726 177.233 175.510 -0.004 0.000 1.028 18 N CA 1.371 54.419 53.050 -0.004 0.000 0.861 18 N CB -0.176 38.317 38.487 0.010 0.000 1.029 18 N HN 0.089 nan 8.380 nan 0.000 0.428 19 F N 0.905 120.772 119.950 -0.139 0.000 2.095 19 F HA -0.164 4.364 4.527 0.001 0.000 0.298 19 F C 2.188 177.891 175.800 -0.162 0.000 1.104 19 F CA 1.558 59.455 58.000 -0.172 0.000 1.232 19 F CB -0.157 38.696 39.000 -0.246 0.000 0.987 19 F HN 0.117 nan 8.300 nan 0.000 0.475 20 M N -0.167 119.343 119.600 -0.152 0.000 2.132 20 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 20 M C 1.842 178.074 176.300 -0.114 0.000 1.065 20 M CA 1.313 56.336 55.300 -0.462 0.000 1.122 20 M CB -0.579 31.525 32.600 -0.827 0.000 1.365 20 M HN 0.102 nan 8.290 nan 0.000 0.411 21 N N 0.372 119.022 118.700 -0.083 0.000 2.120 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 21 N C 1.786 177.281 175.510 -0.025 0.000 1.024 21 N CA 1.603 54.638 53.050 -0.026 0.000 0.852 21 N CB -0.451 38.018 38.487 -0.031 0.000 1.003 21 N HN 0.227 nan 8.380 nan 0.000 0.424 22 S N 0.574 116.232 115.700 -0.070 0.000 2.383 22 S HA -0.059 4.410 4.470 -0.000 0.000 0.227 22 S C 1.689 176.229 174.600 -0.101 0.000 1.026 22 S CA 0.386 58.528 58.200 -0.097 0.000 0.981 22 S CB -0.399 62.719 63.200 -0.136 0.000 0.818 22 S HN 0.370 nan 8.310 nan 0.000 0.472 23 F N 2.433 122.236 119.950 -0.245 0.000 2.065 23 F HA -0.205 4.322 4.527 0.000 0.000 0.298 23 F C 2.188 177.967 175.800 -0.034 0.000 1.112 23 F CA 1.549 59.462 58.000 -0.143 0.000 1.212 23 F CB -0.275 38.730 39.000 0.008 0.000 0.975 23 F HN 0.085 nan 8.300 nan 0.000 0.476 24 M N 0.243 119.893 119.600 0.082 0.000 2.117 24 M HA -0.222 4.257 4.480 -0.000 0.000 0.262 24 M C 2.297 178.525 176.300 -0.120 0.000 1.065 24 M CA 1.661 56.950 55.300 -0.018 0.000 1.114 24 M CB -1.565 31.106 32.600 0.117 0.000 1.361 24 M HN 0.405 nan 8.290 nan 0.000 0.408 25 Q N -0.385 119.365 119.800 -0.083 0.000 2.030 25 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 25 Q C 1.976 177.904 176.000 -0.119 0.000 0.986 25 Q CA 2.161 57.916 55.803 -0.081 0.000 0.843 25 Q CB -0.424 28.279 28.738 -0.058 0.000 0.904 25 Q HN 0.563 nan 8.270 nan 0.000 0.420 26 G N 1.091 109.794 108.800 -0.162 0.000 2.459 26 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.217 26 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.217 26 G C 1.336 176.105 174.900 -0.219 0.000 1.183 26 G CA 0.970 45.964 45.100 -0.177 0.000 0.776 26 G HN 0.389 nan 8.290 nan 0.000 0.552 27 L N 1.821 122.817 121.223 -0.378 0.000 2.131 27 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 27 L C 3.123 179.885 176.870 -0.180 0.000 1.092 27 L CA 2.262 56.881 54.840 -0.369 0.000 0.759 27 L CB -0.408 41.254 42.059 -0.661 0.000 0.903 27 L HN 0.366 nan 8.230 nan 0.000 0.435 28 S N -1.922 113.689 115.700 -0.148 0.000 2.469 28 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 28 S C 1.681 176.258 174.600 -0.038 0.000 0.998 28 S CA 0.956 59.111 58.200 -0.075 0.000 0.957 28 S CB -0.792 62.371 63.200 -0.061 0.000 0.764 28 S HN 0.622 nan 8.310 nan 0.000 0.514 29 S N -0.378 115.295 115.700 -0.044 0.000 2.568 29 S HA 0.495 4.964 4.470 -0.000 0.000 0.232 29 S C 0.158 174.754 174.600 -0.007 0.000 0.975 29 S CA -0.745 57.442 58.200 -0.021 0.000 0.949 29 S CB -0.368 62.816 63.200 -0.026 0.000 0.829 29 S HN 0.440 nan 8.310 nan 0.000 0.479 30 M N 2.552 122.154 119.600 0.004 0.000 2.644 30 M HA 0.564 5.044 4.480 -0.000 0.000 0.316 30 M C -2.503 173.843 176.300 0.076 0.000 1.200 30 M CA -2.237 53.081 55.300 0.031 0.000 0.944 30 M CB 1.741 34.356 32.600 0.026 0.000 1.691 30 M HN 0.004 nan 8.290 nan 0.000 0.471 31 P HA 0.408 nan 4.420 nan 0.000 0.278 31 P C 0.264 177.548 177.300 -0.027 0.000 1.266 31 P CA -0.022 63.092 63.100 0.023 0.000 0.807 31 P CB 1.108 32.801 31.700 -0.012 0.000 1.094 32 G N -1.111 107.608 108.800 -0.135 0.000 2.218 32 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 32 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 32 G C -0.389 174.140 174.900 -0.617 0.000 0.994 32 G CA -0.474 44.371 45.100 -0.425 0.000 0.637 32 G HN 0.410 nan 8.290 nan 0.000 0.505 33 F N 1.948 121.898 119.950 -0.000 0.000 2.520 33 F HA 0.639 5.165 4.527 -0.001 0.000 0.322 33 F C 0.942 176.743 175.800 0.002 0.000 1.103 33 F CA -0.185 57.817 58.000 0.004 0.000 0.926 33 F CB 1.852 40.855 39.000 0.005 0.000 1.154 33 F HN 0.197 nan 8.300 nan 0.000 0.453 34 T N -0.765 113.900 114.554 0.185 0.000 2.813 34 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 34 T C 1.259 176.023 174.700 0.108 0.000 1.036 34 T CA -0.154 62.011 62.100 0.109 0.000 1.044 34 T CB 1.349 70.264 68.868 0.077 0.000 0.993 34 T HN 0.743 nan 8.240 nan 0.000 0.535 35 A N 1.592 124.451 122.820 0.066 0.000 1.948 35 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 35 A C 2.633 180.243 177.584 0.043 0.000 1.177 35 A CA 2.185 54.251 52.037 0.048 0.000 0.636 35 A CB -1.494 17.526 19.000 0.032 0.000 0.815 35 A HN 0.877 nan 8.150 nan 0.000 0.449 36 S N -0.329 115.399 115.700 0.046 0.000 2.368 36 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 36 S C 2.076 176.702 174.600 0.044 0.000 1.029 36 S CA 1.541 59.765 58.200 0.039 0.000 0.988 36 S CB -0.377 62.845 63.200 0.036 0.000 0.838 36 S HN 0.725 nan 8.310 nan 0.000 0.462 37 Q N 0.805 120.650 119.800 0.074 0.000 2.061 37 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 37 Q C 2.226 178.228 176.000 0.003 0.000 0.984 37 Q CA 1.255 57.109 55.803 0.086 0.000 0.846 37 Q CB -0.445 28.432 28.738 0.233 0.000 0.902 37 Q HN 0.457 nan 8.270 nan 0.000 0.421 38 L N 0.336 121.560 121.223 0.002 0.000 2.046 38 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 38 L C 2.102 178.956 176.870 -0.027 0.000 1.077 38 L CA 1.366 56.171 54.840 -0.057 0.000 0.747 38 L CB -0.391 41.657 42.059 -0.019 0.000 0.896 38 L HN 0.285 nan 8.230 nan 0.000 0.432 39 D N -0.085 120.315 120.400 0.001 0.000 2.104 39 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 39 D C 1.913 178.218 176.300 0.009 0.000 0.994 39 D CA 1.323 55.328 54.000 0.008 0.000 0.830 39 D CB 0.106 40.914 40.800 0.014 0.000 0.959 39 D HN 0.156 nan 8.370 nan 0.000 0.452 40 N N -0.370 118.334 118.700 0.006 0.000 2.069 40 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 40 N C 1.846 177.358 175.510 0.002 0.000 1.031 40 N CA 1.012 54.065 53.050 0.006 0.000 0.852 40 N CB -0.308 38.183 38.487 0.007 0.000 1.018 40 N HN 0.354 nan 8.380 nan 0.000 0.423 41 M N -0.291 119.298 119.600 -0.019 0.000 2.117 41 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 41 M C 2.265 178.600 176.300 0.059 0.000 1.065 41 M CA 1.110 56.403 55.300 -0.012 0.000 1.114 41 M CB -0.248 32.304 32.600 -0.080 0.000 1.361 41 M HN 0.074 nan 8.290 nan 0.000 0.408 42 S N -0.518 115.208 115.700 0.043 0.000 2.383 42 S HA -0.125 4.344 4.470 -0.000 0.000 0.227 42 S C 1.845 176.487 174.600 0.070 0.000 1.026 42 S CA 1.789 60.029 58.200 0.066 0.000 0.981 42 S CB -0.228 62.991 63.200 0.033 0.000 0.818 42 S HN 0.452 nan 8.310 nan 0.000 0.472 43 T N 2.169 116.753 114.554 0.050 0.000 2.777 43 T HA 0.068 4.418 4.350 -0.000 0.000 0.266 43 T C 1.678 176.415 174.700 0.061 0.000 1.040 43 T CA 1.446 63.573 62.100 0.045 0.000 1.141 43 T CB -0.299 68.586 68.868 0.029 0.000 0.868 43 T HN 0.393 nan 8.240 nan 0.000 0.444 44 I N 1.293 121.905 120.570 0.071 0.000 2.252 44 I HA -0.131 4.038 4.170 -0.000 0.000 0.245 44 I C 2.881 179.104 176.117 0.175 0.000 1.102 44 I CA 0.944 62.300 61.300 0.094 0.000 1.385 44 I CB -0.458 37.578 38.000 0.061 0.000 1.064 44 I HN 0.172 nan 8.210 nan 0.000 0.414 45 A N 0.325 123.292 122.820 0.244 0.000 1.883 45 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 45 A C 2.266 179.928 177.584 0.131 0.000 1.186 45 A CA 1.538 53.771 52.037 0.326 0.000 0.624 45 A CB -0.495 18.739 19.000 0.390 0.000 0.822 45 A HN 0.367 nan 8.150 nan 0.000 0.444 46 Q N 0.217 120.073 119.800 0.093 0.000 2.119 46 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 46 Q C 2.427 178.451 176.000 0.039 0.000 0.972 46 Q CA 1.597 57.429 55.803 0.048 0.000 0.847 46 Q CB -0.842 27.919 28.738 0.038 0.000 0.903 46 Q HN 0.667 nan 8.270 nan 0.000 0.433 47 S N 0.776 116.507 115.700 0.052 0.000 2.353 47 S HA -0.129 4.340 4.470 -0.000 0.000 0.222 47 S C 1.926 176.551 174.600 0.042 0.000 1.035 47 S CA 1.245 59.471 58.200 0.043 0.000 1.025 47 S CB -0.147 63.081 63.200 0.047 0.000 0.902 47 S HN 0.308 nan 8.310 nan 0.000 0.440 48 M N 0.999 120.638 119.600 0.065 0.000 2.080 48 M HA -0.066 4.413 4.480 -0.000 0.000 0.260 48 M C 2.287 178.588 176.300 0.001 0.000 1.068 48 M CA 1.191 56.523 55.300 0.053 0.000 1.109 48 M CB -1.622 31.044 32.600 0.110 0.000 1.342 48 M HN 0.182 nan 8.290 nan 0.000 0.405 49 V N 0.461 120.363 119.914 -0.019 0.000 2.261 49 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 49 V C 2.430 178.515 176.094 -0.015 0.000 1.047 49 V CA 1.759 64.037 62.300 -0.036 0.000 1.015 49 V CB -0.866 30.934 31.823 -0.038 0.000 0.642 49 V HN 0.526 nan 8.190 nan 0.000 0.446 50 Q N -0.552 119.247 119.800 -0.003 0.000 2.170 50 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 50 Q C 2.502 178.502 176.000 0.001 0.000 0.976 50 Q CA 1.751 57.554 55.803 0.000 0.000 0.858 50 Q CB -0.285 28.456 28.738 0.006 0.000 0.907 50 Q HN 0.625 nan 8.270 nan 0.000 0.433 51 S N 0.416 116.119 115.700 0.004 0.000 2.371 51 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 51 S C 1.866 176.466 174.600 0.001 0.000 1.029 51 S CA 0.631 58.834 58.200 0.006 0.000 0.978 51 S CB -0.059 63.149 63.200 0.013 0.000 0.833 51 S HN 0.301 nan 8.310 nan 0.000 0.466 52 I N 1.165 121.732 120.570 -0.004 0.000 2.252 52 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 52 I C 2.783 178.895 176.117 -0.009 0.000 1.102 52 I CA 1.123 62.418 61.300 -0.008 0.000 1.385 52 I CB -0.401 37.589 38.000 -0.016 0.000 1.064 52 I HN 0.391 nan 8.210 nan 0.000 0.414 53 Q N 0.002 119.796 119.800 -0.010 0.000 2.061 53 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 53 Q C 2.423 178.418 176.000 -0.008 0.000 0.984 53 Q CA 2.116 57.913 55.803 -0.010 0.000 0.846 53 Q CB -0.288 28.444 28.738 -0.009 0.000 0.902 53 Q HN 0.419 nan 8.270 nan 0.000 0.421 54 S N 0.502 116.199 115.700 -0.005 0.000 2.359 54 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 54 S C 1.935 176.532 174.600 -0.004 0.000 1.035 54 S CA 1.014 59.212 58.200 -0.004 0.000 1.018 54 S CB -0.237 62.962 63.200 -0.001 0.000 0.876 54 S HN 0.307 nan 8.310 nan 0.000 0.448 55 L N 0.959 122.179 121.223 -0.004 0.000 2.083 55 L HA -0.055 4.284 4.340 -0.000 0.000 0.209 55 L C 2.958 179.824 176.870 -0.006 0.000 1.083 55 L CA 1.172 56.010 54.840 -0.004 0.000 0.752 55 L CB -0.663 41.395 42.059 -0.002 0.000 0.899 55 L HN 0.447 nan 8.230 nan 0.000 0.433 56 A N -0.007 122.807 122.820 -0.009 0.000 1.898 56 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 56 A C 2.521 180.096 177.584 -0.015 0.000 1.181 56 A CA 1.494 53.523 52.037 -0.013 0.000 0.620 56 A CB -0.659 18.332 19.000 -0.016 0.000 0.819 56 A HN 0.381 nan 8.150 nan 0.000 0.442 57 A N -0.901 121.912 122.820 -0.012 0.000 2.024 57 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 57 A C 1.965 179.542 177.584 -0.010 0.000 1.164 57 A CA 1.591 53.621 52.037 -0.012 0.000 0.643 57 A CB -0.403 18.592 19.000 -0.009 0.000 0.806 57 A HN 0.661 nan 8.150 nan 0.000 0.451 58 Q N -1.775 118.020 119.800 -0.009 0.000 2.319 58 Q HA 0.262 4.602 4.340 -0.000 0.000 0.202 58 Q C 0.977 176.972 176.000 -0.007 0.000 0.896 58 Q CA 0.252 56.050 55.803 -0.007 0.000 0.942 58 Q CB 0.244 28.979 28.738 -0.005 0.000 1.083 58 Q HN 0.830 nan 8.270 nan 0.000 0.510 59 G N 1.899 110.692 108.800 -0.010 0.000 2.198 59 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 59 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 59 G C 0.542 175.439 174.900 -0.005 0.000 1.025 59 G CA 0.388 45.481 45.100 -0.011 0.000 0.769 59 G HN 0.341 nan 8.290 nan 0.000 0.507 60 R N 0.095 120.593 120.500 -0.004 0.000 2.427 60 R HA 0.194 4.534 4.340 -0.000 0.000 0.262 60 R C 1.250 177.551 176.300 0.001 0.000 0.943 60 R CA 0.673 56.772 56.100 -0.001 0.000 1.081 60 R CB 0.317 30.616 30.300 -0.001 0.000 1.166 60 R HN 0.549 nan 8.270 nan 0.000 0.534 61 T N -1.099 113.456 114.554 0.002 0.000 2.902 61 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 61 T C 0.292 175.002 174.700 0.017 0.000 0.992 61 T CA -0.621 61.484 62.100 0.008 0.000 1.015 61 T CB 1.893 70.766 68.868 0.008 0.000 1.044 61 T HN 0.101 nan 8.240 nan 0.000 0.520 62 S N -0.073 115.641 115.700 0.024 0.000 2.615 62 S HA 0.520 4.989 4.470 -0.000 0.000 0.269 62 S C -2.675 171.948 174.600 0.039 0.000 1.161 62 S CA -1.306 56.916 58.200 0.037 0.000 0.817 62 S CB 1.175 64.390 63.200 0.024 0.000 1.131 62 S HN 0.382 nan 8.310 nan 0.000 0.467 63 P HA -0.109 nan 4.420 nan 0.000 0.215 63 P C 1.085 178.388 177.300 0.004 0.000 1.157 63 P CA 1.473 64.599 63.100 0.043 0.000 0.874 63 P CB -0.121 31.602 31.700 0.037 0.000 0.790 64 N N -0.450 118.245 118.700 -0.009 0.000 2.069 64 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 64 N C 1.519 177.004 175.510 -0.042 0.000 1.031 64 N CA 1.349 54.380 53.050 -0.033 0.000 0.852 64 N CB -0.517 37.957 38.487 -0.023 0.000 1.018 64 N HN 0.265 nan 8.380 nan 0.000 0.423 65 K N 0.506 120.893 120.400 -0.022 0.000 2.103 65 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 65 K C 2.168 178.752 176.600 -0.027 0.000 1.052 65 K CA 0.464 56.738 56.287 -0.022 0.000 0.945 65 K CB -0.108 32.388 32.500 -0.008 0.000 0.722 65 K HN 0.095 nan 8.250 nan 0.000 0.443 66 L N 1.191 122.405 121.223 -0.015 0.000 2.017 66 L HA -0.250 4.089 4.340 -0.000 0.000 0.208 66 L C 2.846 179.678 176.870 -0.063 0.000 1.073 66 L CA 1.354 56.190 54.840 -0.008 0.000 0.745 66 L CB -0.424 41.657 42.059 0.036 0.000 0.894 66 L HN 0.331 nan 8.230 nan 0.000 0.432 67 Q N -0.071 119.648 119.800 -0.134 0.000 2.029 67 Q HA -0.315 4.024 4.340 -0.000 0.000 0.209 67 Q C 2.216 178.048 176.000 -0.280 0.000 0.999 67 Q CA 2.477 58.063 55.803 -0.361 0.000 0.857 67 Q CB -0.189 28.352 28.738 -0.329 0.000 0.926 67 Q HN 0.547 nan 8.270 nan 0.000 0.415 68 A N 0.273 123.002 122.820 -0.152 0.000 1.940 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 68 A C 2.035 179.595 177.584 -0.040 0.000 1.176 68 A CA 1.363 53.348 52.037 -0.087 0.000 0.631 68 A CB -0.613 18.354 19.000 -0.054 0.000 0.814 68 A HN 0.471 nan 8.150 nan 0.000 0.446 69 L N -0.410 120.795 121.223 -0.029 0.000 2.109 69 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 69 L C 2.305 179.214 176.870 0.065 0.000 1.086 69 L CA 0.864 55.715 54.840 0.019 0.000 0.760 69 L CB -0.486 41.581 42.059 0.012 0.000 0.910 69 L HN 0.411 nan 8.230 nan 0.000 0.437 70 N N -0.117 118.598 118.700 0.025 0.000 2.120 70 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 70 N C 1.847 177.490 175.510 0.220 0.000 1.024 70 N CA 1.385 54.496 53.050 0.102 0.000 0.852 70 N CB -0.131 38.353 38.487 -0.006 0.000 1.003 70 N HN 0.223 nan 8.380 nan 0.000 0.424 71 M N 1.499 121.159 119.600 0.100 0.000 2.229 71 M HA 0.028 4.507 4.480 -0.000 0.000 0.264 71 M C 1.922 178.301 176.300 0.131 0.000 1.063 71 M CA 0.839 56.231 55.300 0.153 0.000 1.114 71 M CB -0.484 32.144 32.600 0.047 0.000 1.387 71 M HN 0.127 nan 8.290 nan 0.000 0.420 72 A N -0.446 122.440 122.820 0.109 0.000 1.877 72 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 72 A C 2.119 179.776 177.584 0.121 0.000 1.186 72 A CA 1.792 53.887 52.037 0.096 0.000 0.620 72 A CB -1.339 17.709 19.000 0.080 0.000 0.822 72 A HN 0.611 nan 8.150 nan 0.000 0.443 73 F N 1.125 121.094 119.950 0.031 0.000 2.069 73 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 73 F C 2.529 178.319 175.800 -0.017 0.000 1.113 73 F CA 1.417 59.424 58.000 0.011 0.000 1.214 73 F CB -0.684 38.334 39.000 0.030 0.000 0.978 73 F HN 0.248 nan 8.300 nan 0.000 0.474 74 A N -0.619 122.166 122.820 -0.059 0.000 1.883 74 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 74 A C 2.390 179.889 177.584 -0.142 0.000 1.186 74 A CA 2.149 54.082 52.037 -0.173 0.000 0.624 74 A CB -1.615 17.461 19.000 0.127 0.000 0.822 74 A HN 0.510 nan 8.150 nan 0.000 0.444 75 S N 0.210 115.909 115.700 -0.001 0.000 2.365 75 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 75 S C 2.359 177.005 174.600 0.078 0.000 1.039 75 S CA 2.478 60.752 58.200 0.123 0.000 1.033 75 S CB -0.624 62.680 63.200 0.173 0.000 0.887 75 S HN 0.941 nan 8.310 nan 0.000 0.447 76 S N 1.150 116.817 115.700 -0.054 0.000 2.382 76 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 76 S C 2.013 176.537 174.600 -0.127 0.000 1.027 76 S CA 1.411 59.552 58.200 -0.098 0.000 0.991 76 S CB -0.525 62.620 63.200 -0.092 0.000 0.823 76 S HN 0.437 nan 8.310 nan 0.000 0.469 77 M N 2.086 121.541 119.600 -0.243 0.000 2.099 77 M HA 0.151 4.630 4.480 -0.000 0.000 0.262 77 M C 2.749 179.033 176.300 -0.027 0.000 1.067 77 M CA 1.660 56.826 55.300 -0.224 0.000 1.124 77 M CB -1.975 30.336 32.600 -0.482 0.000 1.353 77 M HN 0.545 nan 8.290 nan 0.000 0.410 78 A N -0.404 122.436 122.820 0.033 0.000 1.972 78 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 78 A C 2.211 179.969 177.584 0.291 0.000 1.169 78 A CA 1.453 53.592 52.037 0.171 0.000 0.635 78 A CB -0.584 18.507 19.000 0.152 0.000 0.810 78 A HN 0.470 nan 8.150 nan 0.000 0.446 79 E N 0.097 120.419 120.200 0.202 0.000 2.047 79 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 79 E C 1.887 178.503 176.600 0.026 0.000 0.987 79 E CA 1.138 57.536 56.400 -0.003 0.000 0.799 79 E CB -0.220 29.311 29.700 -0.283 0.000 0.752 79 E HN 0.666 nan 8.360 nan 0.000 0.449 80 I N 0.795 121.385 120.570 0.033 0.000 2.286 80 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 80 I C 2.437 178.650 176.117 0.160 0.000 1.115 80 I CA 1.173 62.509 61.300 0.060 0.000 1.392 80 I CB -0.186 37.830 38.000 0.026 0.000 1.065 80 I HN 0.054 nan 8.210 nan 0.000 0.418 81 A N 0.102 123.065 122.820 0.238 0.000 1.968 81 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 81 A C 2.360 180.055 177.584 0.186 0.000 1.169 81 A CA 1.495 53.746 52.037 0.357 0.000 0.638 81 A CB -0.533 18.740 19.000 0.456 0.000 0.812 81 A HN 0.407 nan 8.150 nan 0.000 0.446 82 A N -0.506 122.412 122.820 0.165 0.000 2.147 82 A HA 0.214 4.534 4.320 -0.000 0.000 0.211 82 A C 2.115 179.756 177.584 0.094 0.000 1.160 82 A CA 1.538 53.655 52.037 0.133 0.000 0.781 82 A CB -0.259 18.860 19.000 0.199 0.000 0.842 82 A HN 0.894 nan 8.150 nan 0.000 0.475 83 S N -1.031 114.714 115.700 0.076 0.000 2.549 83 S HA 0.185 4.655 4.470 -0.000 0.000 0.225 83 S C 0.128 174.750 174.600 0.037 0.000 1.039 83 S CA -0.299 57.925 58.200 0.040 0.000 0.942 83 S CB -0.032 63.171 63.200 0.004 0.000 0.881 83 S HN 0.443 nan 8.310 nan 0.000 0.503 84 E N 2.202 122.436 120.200 0.057 0.000 2.081 84 E HA 0.294 4.644 4.350 -0.000 0.000 0.281 84 E C -0.783 175.848 176.600 0.051 0.000 0.986 84 E CA -0.229 56.204 56.400 0.056 0.000 0.796 84 E CB 0.975 30.720 29.700 0.075 0.000 1.085 84 E HN 0.507 nan 8.360 nan 0.000 0.398 85 E N 1.446 121.665 120.200 0.031 0.000 2.373 85 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 85 E C 0.345 176.953 176.600 0.014 0.000 1.073 85 E CA -0.119 56.291 56.400 0.016 0.000 0.894 85 E CB 0.994 30.700 29.700 0.010 0.000 1.008 85 E HN 0.698 nan 8.360 nan 0.000 0.420 86 G N -0.200 108.598 108.800 -0.004 0.000 2.662 86 G HA2 0.151 4.111 3.960 -0.000 0.000 0.686 86 G HA3 0.151 4.111 3.960 -0.000 0.000 0.686 86 G C 0.554 175.439 174.900 -0.025 0.000 1.271 86 G CA -0.325 44.770 45.100 -0.008 0.000 0.816 86 G HN 1.063 nan 8.290 nan 0.000 0.608 87 G N -1.296 107.485 108.800 -0.032 0.000 2.279 87 G HA2 0.536 4.496 3.960 -0.000 0.000 0.223 87 G HA3 0.536 4.496 3.960 -0.000 0.000 0.223 87 G C 1.594 176.433 174.900 -0.101 0.000 1.015 87 G CA 1.071 46.142 45.100 -0.049 0.000 0.621 87 G HN 3.193 nan 8.290 nan 0.000 0.506 88 G N -1.222 107.505 108.800 -0.121 0.000 2.337 88 G HA2 0.608 4.567 3.960 -0.000 0.000 0.298 88 G HA3 0.608 4.567 3.960 -0.000 0.000 0.298 88 G C -0.156 174.663 174.900 -0.135 0.000 1.335 88 G CA 0.687 45.706 45.100 -0.135 0.000 0.875 88 G HN 1.858 nan 8.290 nan 0.000 0.579 89 S N -0.712 114.920 115.700 -0.114 0.000 2.603 89 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 89 S C 1.526 176.062 174.600 -0.108 0.000 1.317 89 S CA 0.151 58.298 58.200 -0.087 0.000 1.012 89 S CB 1.501 64.665 63.200 -0.060 0.000 0.926 89 S HN 1.511 nan 8.310 nan 0.000 0.539 90 L N 2.339 123.520 121.223 -0.070 0.000 2.079 90 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 90 L C 2.729 179.570 176.870 -0.049 0.000 1.081 90 L CA 2.546 57.353 54.840 -0.054 0.000 0.752 90 L CB -1.206 40.841 42.059 -0.020 0.000 0.896 90 L HN 1.017 nan 8.230 nan 0.000 0.433 91 S N -3.011 112.664 115.700 -0.041 0.000 2.383 91 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 91 S C 1.870 176.448 174.600 -0.037 0.000 1.026 91 S CA 1.385 59.569 58.200 -0.028 0.000 0.981 91 S CB -0.994 62.194 63.200 -0.021 0.000 0.818 91 S HN 0.497 nan 8.310 nan 0.000 0.472 92 T N 2.392 116.905 114.554 -0.068 0.000 2.737 92 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 92 T C 1.774 176.406 174.700 -0.114 0.000 1.038 92 T CA 1.573 63.623 62.100 -0.084 0.000 1.144 92 T CB -0.293 68.508 68.868 -0.111 0.000 0.866 92 T HN 0.506 nan 8.240 nan 0.000 0.434 93 K N 0.574 120.847 120.400 -0.211 0.000 2.063 93 K HA -0.087 4.232 4.320 -0.000 0.000 0.208 93 K C 2.576 179.212 176.600 0.060 0.000 1.048 93 K CA 1.562 57.674 56.287 -0.292 0.000 0.928 93 K CB -0.341 31.917 32.500 -0.404 0.000 0.713 93 K HN 0.250 nan 8.250 nan 0.000 0.442 94 T N 0.553 115.132 114.554 0.042 0.000 2.708 94 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 94 T C 2.076 176.829 174.700 0.089 0.000 1.037 94 T CA 1.505 63.652 62.100 0.079 0.000 1.146 94 T CB -0.212 68.678 68.868 0.036 0.000 0.865 94 T HN 0.127 nan 8.240 nan 0.000 0.435 95 S N 1.301 117.035 115.700 0.056 0.000 2.383 95 S HA -0.106 4.363 4.470 -0.000 0.000 0.229 95 S C 2.492 177.144 174.600 0.087 0.000 1.030 95 S CA 1.185 59.420 58.200 0.059 0.000 1.002 95 S CB -0.361 62.857 63.200 0.030 0.000 0.829 95 S HN 0.430 nan 8.310 nan 0.000 0.467 96 S N 1.342 117.109 115.700 0.113 0.000 2.357 96 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 96 S C 1.823 176.523 174.600 0.167 0.000 1.031 96 S CA 0.867 59.156 58.200 0.148 0.000 0.982 96 S CB -0.359 62.987 63.200 0.243 0.000 0.853 96 S HN 0.408 nan 8.310 nan 0.000 0.458 97 I N 1.913 122.644 120.570 0.269 0.000 2.163 97 I HA -0.254 3.915 4.170 -0.000 0.000 0.243 97 I C 2.719 179.020 176.117 0.307 0.000 1.085 97 I CA 1.213 62.715 61.300 0.337 0.000 1.347 97 I CB -0.538 37.664 38.000 0.337 0.000 1.044 97 I HN 0.262 nan 8.210 nan 0.000 0.408 98 A N -0.183 122.762 122.820 0.208 0.000 1.883 98 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 98 A C 2.508 180.202 177.584 0.184 0.000 1.186 98 A CA 2.357 54.507 52.037 0.188 0.000 0.624 98 A CB -0.872 18.203 19.000 0.125 0.000 0.822 98 A HN 0.424 nan 8.150 nan 0.000 0.444 99 S N -0.482 115.296 115.700 0.128 0.000 2.368 99 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 99 S C 2.153 176.794 174.600 0.068 0.000 1.029 99 S CA 1.494 59.748 58.200 0.090 0.000 0.988 99 S CB -0.476 62.756 63.200 0.054 0.000 0.838 99 S HN 0.830 nan 8.310 nan 0.000 0.462 100 A N 1.770 124.600 122.820 0.016 0.000 1.972 100 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 100 A C 2.271 179.914 177.584 0.099 0.000 1.169 100 A CA 1.507 53.463 52.037 -0.136 0.000 0.635 100 A CB -0.545 18.060 19.000 -0.659 0.000 0.810 100 A HN 0.546 nan 8.150 nan 0.000 0.446 101 M N -0.583 119.236 119.600 0.365 0.000 2.099 101 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 101 M C 2.514 179.054 176.300 0.400 0.000 1.067 101 M CA 1.870 57.431 55.300 0.436 0.000 1.124 101 M CB -1.475 31.460 32.600 0.559 0.000 1.353 101 M HN 0.532 nan 8.290 nan 0.000 0.410 102 S N 0.764 116.686 115.700 0.370 0.000 2.359 102 S HA -0.202 4.267 4.470 -0.000 0.000 0.224 102 S C 1.804 176.548 174.600 0.240 0.000 1.035 102 S CA 2.075 60.477 58.200 0.338 0.000 1.018 102 S CB -0.288 63.031 63.200 0.199 0.000 0.876 102 S HN 0.485 nan 8.310 nan 0.000 0.448 103 N N 1.393 120.169 118.700 0.126 0.000 2.084 103 N HA 0.027 4.766 4.740 -0.000 0.000 0.190 103 N C 1.802 177.313 175.510 0.002 0.000 1.030 103 N CA 1.734 54.815 53.050 0.052 0.000 0.849 103 N CB -0.819 37.665 38.487 -0.004 0.000 1.012 103 N HN 0.431 nan 8.380 nan 0.000 0.423 104 A N -0.387 122.363 122.820 -0.117 0.000 1.917 104 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 104 A C 2.082 179.518 177.584 -0.247 0.000 1.182 104 A CA 1.291 53.082 52.037 -0.410 0.000 0.633 104 A CB -1.101 17.255 19.000 -1.073 0.000 0.819 104 A HN 0.352 nan 8.150 nan 0.000 0.448 105 F N -0.137 119.871 119.950 0.097 0.000 2.075 105 F HA -0.104 4.422 4.527 -0.001 0.000 0.297 105 F C 2.215 178.067 175.800 0.086 0.000 1.113 105 F CA 1.417 59.542 58.000 0.208 0.000 1.218 105 F CB -0.655 38.468 39.000 0.205 0.000 0.984 105 F HN 0.088 nan 8.300 nan 0.000 0.472 106 L N -0.528 120.844 121.223 0.247 0.000 2.042 106 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 106 L C 2.507 179.427 176.870 0.084 0.000 1.076 106 L CA 1.157 56.077 54.840 0.132 0.000 0.749 106 L CB -0.763 41.352 42.059 0.093 0.000 0.893 106 L HN 0.175 nan 8.230 nan 0.000 0.432 107 Q N -0.528 119.306 119.800 0.055 0.000 2.291 107 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 107 Q C 1.990 178.010 176.000 0.034 0.000 0.976 107 Q CA 1.905 57.721 55.803 0.022 0.000 0.875 107 Q CB -0.244 28.482 28.738 -0.021 0.000 0.927 107 Q HN 0.729 nan 8.270 nan 0.000 0.450 108 T N -3.325 111.272 114.554 0.071 0.000 3.391 108 T HA -0.008 4.342 4.350 -0.000 0.000 0.233 108 T C 1.930 176.675 174.700 0.075 0.000 0.960 108 T CA 0.973 63.120 62.100 0.078 0.000 1.342 108 T CB -0.603 68.340 68.868 0.124 0.000 1.124 108 T HN 0.221 nan 8.240 nan 0.000 0.396 109 T N -1.391 113.231 114.554 0.113 0.000 3.051 109 T HA 0.430 4.780 4.350 -0.000 0.000 0.255 109 T C 2.002 176.738 174.700 0.060 0.000 1.085 109 T CA 0.871 63.014 62.100 0.072 0.000 1.109 109 T CB -0.489 68.419 68.868 0.067 0.000 0.921 109 T HN 1.251 nan 8.240 nan 0.000 0.488 110 G N 0.666 109.518 108.800 0.087 0.000 2.184 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 110 G C 0.034 174.962 174.900 0.046 0.000 0.975 110 G CA 0.094 45.231 45.100 0.061 0.000 0.642 110 G HN 0.813 nan 8.290 nan 0.000 0.536 111 V N 1.030 120.972 119.914 0.046 0.000 2.443 111 V HA 0.525 4.645 4.120 -0.000 0.000 0.293 111 V C 0.546 176.580 176.094 -0.101 0.000 1.021 111 V CA -0.899 61.385 62.300 -0.028 0.000 0.848 111 V CB 1.943 33.726 31.823 -0.067 0.000 0.998 111 V HN 0.290 nan 8.190 nan 0.000 0.424 112 V N 4.204 124.045 119.914 -0.122 0.000 2.521 112 V HA 0.169 4.288 4.120 -0.000 0.000 0.286 112 V C 0.706 176.500 176.094 -0.501 0.000 1.034 112 V CA -0.198 61.938 62.300 -0.275 0.000 1.045 112 V CB 1.016 32.806 31.823 -0.056 0.000 0.974 112 V HN 0.864 nan 8.190 nan 0.000 0.480 113 N N 3.827 121.883 118.700 -1.073 0.000 2.645 113 N HA 0.100 4.840 4.740 -0.000 0.000 0.233 113 N C 0.863 176.225 175.510 -0.246 0.000 1.058 113 N CA -0.165 52.483 53.050 -0.669 0.000 0.942 113 N CB 1.298 39.270 38.487 -0.859 0.000 1.210 113 N HN 0.720 nan 8.380 nan 0.000 0.512 114 Q N 4.189 123.926 119.800 -0.104 0.000 2.050 114 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 114 Q C -1.080 174.965 176.000 0.075 0.000 0.980 114 Q CA 1.805 57.616 55.803 0.012 0.000 0.840 114 Q CB -0.724 28.015 28.738 0.003 0.000 0.898 114 Q HN 0.420 nan 8.270 nan 0.000 0.424 115 P HA -0.150 nan 4.420 nan 0.000 0.216 115 P C 0.843 178.256 177.300 0.188 0.000 1.150 115 P CA 1.099 64.267 63.100 0.113 0.000 0.843 115 P CB -0.240 31.528 31.700 0.114 0.000 0.787 116 F N -0.052 119.983 119.950 0.141 0.000 2.146 116 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 116 F C 2.008 177.951 175.800 0.239 0.000 1.096 116 F CA 1.329 59.480 58.000 0.252 0.000 1.275 116 F CB -0.707 38.577 39.000 0.473 0.000 1.008 116 F HN -0.229 nan 8.300 nan 0.000 0.480 117 I N 0.349 121.057 120.570 0.230 0.000 2.179 117 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 117 I C 1.993 178.121 176.117 0.018 0.000 1.088 117 I CA 1.262 62.645 61.300 0.138 0.000 1.357 117 I CB -0.710 37.434 38.000 0.241 0.000 1.051 117 I HN 0.166 nan 8.210 nan 0.000 0.409 118 N N 0.869 119.587 118.700 0.030 0.000 2.069 118 N HA -0.257 4.482 4.740 -0.000 0.000 0.191 118 N C 1.734 177.213 175.510 -0.053 0.000 1.031 118 N CA 1.427 54.476 53.050 -0.001 0.000 0.852 118 N CB -0.482 38.014 38.487 0.015 0.000 1.018 118 N HN 0.435 nan 8.380 nan 0.000 0.423 119 E N 0.203 120.357 120.200 -0.078 0.000 2.085 119 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 119 E C 1.530 178.005 176.600 -0.209 0.000 0.994 119 E CA 0.911 57.232 56.400 -0.131 0.000 0.801 119 E CB 0.085 29.717 29.700 -0.113 0.000 0.743 119 E HN 0.151 nan 8.360 nan 0.000 0.453 120 I N 1.084 121.483 120.570 -0.285 0.000 2.353 120 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 120 I C 2.833 178.867 176.117 -0.139 0.000 1.119 120 I CA 1.705 62.854 61.300 -0.252 0.000 1.417 120 I CB -1.941 35.883 38.000 -0.294 0.000 1.078 120 I HN 0.308 nan 8.210 nan 0.000 0.421 121 T N -0.191 114.312 114.554 -0.085 0.000 2.821 121 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 121 T C 1.780 176.431 174.700 -0.082 0.000 1.046 121 T CA 1.339 63.411 62.100 -0.047 0.000 1.139 121 T CB -0.234 68.631 68.868 -0.005 0.000 0.871 121 T HN 0.410 nan 8.240 nan 0.000 0.454 122 Q N 0.246 119.983 119.800 -0.106 0.000 2.170 122 Q HA 0.089 4.428 4.340 -0.000 0.000 0.203 122 Q C 2.417 178.294 176.000 -0.205 0.000 0.976 122 Q CA 1.236 56.965 55.803 -0.123 0.000 0.858 122 Q CB -0.306 28.368 28.738 -0.107 0.000 0.907 122 Q HN 0.524 nan 8.270 nan 0.000 0.433 123 L N -0.395 120.658 121.223 -0.282 0.000 2.005 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 123 L C 2.307 178.853 176.870 -0.540 0.000 1.072 123 L CA 0.731 55.244 54.840 -0.546 0.000 0.744 123 L CB -0.471 41.265 42.059 -0.538 0.000 0.895 123 L HN 0.091 nan 8.230 nan 0.000 0.433 124 V N -0.760 119.017 119.914 -0.228 0.000 2.317 124 V HA -0.372 3.747 4.120 -0.000 0.000 0.251 124 V C 2.711 178.781 176.094 -0.039 0.000 1.065 124 V CA 2.217 64.491 62.300 -0.043 0.000 1.049 124 V CB -0.615 31.222 31.823 0.024 0.000 0.651 124 V HN 0.475 nan 8.190 nan 0.000 0.450 125 S N -1.349 114.301 115.700 -0.084 0.000 2.371 125 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 125 S C 2.008 176.569 174.600 -0.064 0.000 1.029 125 S CA 1.692 59.860 58.200 -0.054 0.000 0.978 125 S CB -0.264 62.903 63.200 -0.055 0.000 0.833 125 S HN 0.470 nan 8.310 nan 0.000 0.466 126 M N 0.182 119.690 119.600 -0.154 0.000 2.065 126 M HA -0.107 4.373 4.480 -0.000 0.000 0.259 126 M C 1.604 177.899 176.300 -0.007 0.000 1.069 126 M CA 1.792 57.005 55.300 -0.145 0.000 1.110 126 M CB -0.670 31.754 32.600 -0.293 0.000 1.328 126 M HN 0.421 nan 8.290 nan 0.000 0.405 127 F N 0.401 120.348 119.950 -0.006 0.000 2.171 127 F HA -0.077 4.449 4.527 -0.001 0.000 0.300 127 F C 2.734 178.535 175.800 0.000 0.000 1.090 127 F CA 1.044 59.042 58.000 -0.004 0.000 1.293 127 F CB -1.836 37.162 39.000 -0.003 0.000 1.013 127 F HN 0.228 nan 8.300 nan 0.000 0.486 128 A N -0.323 122.600 122.820 0.173 0.000 1.940 128 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 128 A C 2.135 179.760 177.584 0.068 0.000 1.176 128 A CA 1.676 53.772 52.037 0.098 0.000 0.631 128 A CB -0.779 18.256 19.000 0.059 0.000 0.814 128 A HN 0.472 nan 8.150 nan 0.000 0.446 129 Q N -0.845 118.990 119.800 0.058 0.000 2.389 129 Q HA 0.282 4.622 4.340 -0.000 0.000 0.204 129 Q C 1.041 177.070 176.000 0.048 0.000 0.944 129 Q CA 0.328 56.154 55.803 0.039 0.000 0.908 129 Q CB -0.104 28.647 28.738 0.022 0.000 1.002 129 Q HN 0.677 nan 8.270 nan 0.000 0.493 130 A N 0.000 122.867 122.820 0.078 0.000 2.254 130 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 130 A CA 0.000 52.081 52.037 0.074 0.000 0.836 130 A CB 0.000 19.066 19.000 0.110 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486