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 1ut2_1_H DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEEC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCNARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPMD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GTIGIYVDGQ QTNTPPGNYT LTLTGGYWAK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.328 174.900 -0.953 0.000 0.946 0 G CA 0.000 44.761 45.100 -0.566 0.000 0.502 1 S N -1.061 113.974 115.700 -1.108 0.000 2.745 1 S HA 0.817 5.287 4.470 0.000 0.000 0.306 1 S C -1.244 172.912 174.600 -0.740 0.000 1.137 1 S CA -0.864 56.861 58.200 -0.791 0.000 0.900 1 S CB 2.097 65.105 63.200 -0.319 0.000 1.176 1 S HN 1.272 nan 8.310 nan 0.000 0.520 2 F N 1.282 121.048 119.950 -0.307 0.000 2.436 2 F HA 0.596 5.123 4.527 0.000 0.000 0.340 2 F C -0.464 175.242 175.800 -0.157 0.000 1.113 2 F CA -0.110 57.854 58.000 -0.060 0.000 1.022 2 F CB 1.379 40.494 39.000 0.191 0.000 1.128 2 F HN 0.531 nan 8.300 nan 0.000 0.466 3 T N 7.888 121.759 114.554 -1.139 0.000 2.770 3 T HA 0.322 4.672 4.350 0.000 0.000 0.297 3 T C -2.681 171.155 174.700 -1.440 0.000 0.997 3 T CA -1.380 60.050 62.100 -1.118 0.000 0.949 3 T CB 1.097 69.253 68.868 -1.188 0.000 0.941 3 T HN 0.324 nan 8.240 nan 0.000 0.457 4 P HA 0.237 nan 4.420 nan 0.000 0.270 4 P C -0.425 176.695 177.300 -0.300 0.000 1.242 4 P CA -0.001 62.852 63.100 -0.412 0.000 0.768 4 P CB 0.489 32.167 31.700 -0.037 0.000 0.820 5 S N 2.793 118.375 115.700 -0.197 0.000 2.680 5 S HA 0.606 5.076 4.470 0.000 0.000 0.140 5 S C -0.427 174.208 174.600 0.058 0.000 1.357 5 S CA 0.028 58.195 58.200 -0.055 0.000 1.201 5 S CB -0.671 62.510 63.200 -0.031 0.000 1.547 5 S HN 0.633 nan 8.310 nan 0.000 0.411 6 G N 1.304 110.150 108.800 0.078 0.000 2.321 6 G HA2 0.442 4.402 3.960 0.000 0.000 0.296 6 G HA3 0.442 4.402 3.960 0.000 0.000 0.296 6 G C -0.575 174.383 174.900 0.096 0.000 1.287 6 G CA 0.117 45.279 45.100 0.104 0.000 0.846 6 G HN 0.845 nan 8.290 nan 0.000 0.508 7 T N -1.992 112.617 114.554 0.092 0.000 2.902 7 T HA 0.663 5.013 4.350 0.000 0.000 0.280 7 T C -0.064 174.685 174.700 0.081 0.000 0.992 7 T CA -0.249 61.896 62.100 0.074 0.000 1.015 7 T CB 1.690 70.592 68.868 0.057 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.407 115.999 114.554 0.062 0.000 2.749 8 T HA 0.622 4.972 4.350 0.000 0.000 0.287 8 T C 0.526 175.246 174.700 0.034 0.000 0.970 8 T CA -0.563 61.569 62.100 0.054 0.000 0.980 8 T CB 0.842 69.740 68.868 0.050 0.000 0.924 8 T HN 0.948 nan 8.240 nan 0.000 0.456 9 G N 1.343 110.158 108.800 0.024 0.000 2.461 9 G HA2 0.621 4.581 3.960 0.000 0.000 0.329 9 G HA3 0.621 4.581 3.960 0.000 0.000 0.329 9 G C -0.832 174.062 174.900 -0.011 0.000 1.170 9 G CA -0.417 44.686 45.100 0.005 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.070 114.474 114.554 -0.018 0.000 2.971 10 T HA 0.543 4.893 4.350 0.000 0.000 0.304 10 T C -0.650 174.031 174.700 -0.032 0.000 1.038 10 T CA -0.275 61.812 62.100 -0.023 0.000 1.007 10 T CB 1.398 70.260 68.868 -0.010 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.123 119.652 114.554 -0.042 0.000 2.801 11 T HA 0.426 4.776 4.350 0.000 0.000 0.306 11 T C -0.391 174.298 174.700 -0.019 0.000 1.020 11 T CA -0.654 61.418 62.100 -0.047 0.000 0.948 11 T CB 0.414 69.235 68.868 -0.079 0.000 0.962 11 T HN 0.328 nan 8.240 nan 0.000 0.465 12 K N 2.811 123.205 120.400 -0.010 0.000 2.235 12 K HA 0.657 4.977 4.320 0.000 0.000 0.266 12 K C -0.880 175.732 176.600 0.020 0.000 0.980 12 K CA -0.747 55.549 56.287 0.014 0.000 0.849 12 K CB 1.582 34.088 32.500 0.010 0.000 1.098 12 K HN 0.383 nan 8.250 nan 0.000 0.445 13 L N 1.355 122.611 121.223 0.055 0.000 2.409 13 L HA 0.441 4.782 4.340 0.000 0.000 0.272 13 L C -1.096 175.840 176.870 0.110 0.000 0.980 13 L CA -0.023 54.847 54.840 0.050 0.000 0.826 13 L CB 2.326 44.392 42.059 0.011 0.000 1.268 13 L HN 0.475 nan 8.230 nan 0.000 0.407 14 T N 4.501 119.101 114.554 0.077 0.000 2.733 14 T HA 0.456 4.806 4.350 0.000 0.000 0.294 14 T C -0.378 174.371 174.700 0.082 0.000 0.956 14 T CA -0.205 61.956 62.100 0.101 0.000 0.987 14 T CB 0.960 69.862 68.868 0.057 0.000 0.920 14 T HN 0.388 nan 8.240 nan 0.000 0.470 15 V N 5.539 125.532 119.914 0.131 0.000 2.432 15 V HA 0.569 4.689 4.120 0.000 0.000 0.275 15 V C 0.773 176.907 176.094 0.067 0.000 1.043 15 V CA -0.429 61.906 62.300 0.058 0.000 0.925 15 V CB 1.167 32.995 31.823 0.009 0.000 0.985 15 V HN 1.101 nan 8.190 nan 0.000 0.466 16 T N 1.554 116.128 114.554 0.032 0.000 2.864 16 T HA 0.611 4.961 4.350 0.000 0.000 0.289 16 T C -0.455 174.255 174.700 0.017 0.000 1.082 16 T CA -0.941 61.176 62.100 0.028 0.000 1.009 16 T CB 2.137 71.018 68.868 0.022 0.000 1.234 16 T HN 0.415 nan 8.240 nan 0.000 0.526 17 E N 0.481 120.691 120.200 0.016 0.000 2.405 17 E HA 0.176 4.526 4.350 0.000 0.000 0.253 17 E C 1.336 177.941 176.600 0.007 0.000 1.257 17 E CA -0.553 55.854 56.400 0.011 0.000 0.960 17 E CB 0.511 30.218 29.700 0.011 0.000 1.077 17 E HN 0.875 nan 8.360 nan 0.000 0.512 18 E N 0.048 120.251 120.200 0.005 0.000 2.086 18 E HA -0.192 4.158 4.350 0.000 0.000 0.200 18 E C 0.422 177.024 176.600 0.004 0.000 1.012 18 E CA 0.905 57.308 56.400 0.003 0.000 0.812 18 E CB 0.030 29.731 29.700 0.003 0.000 0.743 18 E HN 0.307 nan 8.360 nan 0.000 0.453 19 C N 2.908 122.210 119.300 0.005 0.000 2.459 19 C HA 0.115 4.575 4.460 0.000 0.000 0.358 19 C C 0.196 175.189 174.990 0.006 0.000 1.162 19 C CA -0.365 58.656 59.018 0.004 0.000 1.559 19 C CB -1.363 26.380 27.740 0.004 0.000 2.132 19 C HN 0.258 nan 8.230 nan 0.000 0.536 20 Q N 5.075 124.879 119.800 0.005 0.000 2.372 20 Q HA 0.555 4.895 4.340 0.000 0.000 0.259 20 Q C -1.460 174.543 176.000 0.005 0.000 0.993 20 Q CA -0.459 55.348 55.803 0.006 0.000 0.854 20 Q CB 1.279 30.021 28.738 0.006 0.000 1.231 20 Q HN 0.570 nan 8.270 nan 0.000 0.462 21 V N 5.510 125.428 119.914 0.006 0.000 2.257 21 V HA 0.326 4.446 4.120 0.000 0.000 0.269 21 V C -0.084 176.013 176.094 0.005 0.000 1.040 21 V CA -0.888 61.414 62.300 0.005 0.000 0.813 21 V CB 0.413 32.239 31.823 0.004 0.000 1.065 21 V HN 0.766 nan 8.190 nan 0.000 0.457 22 R N 3.555 124.057 120.500 0.004 0.000 2.343 22 R HA 0.422 4.762 4.340 0.000 0.000 0.326 22 R C -0.605 175.697 176.300 0.003 0.000 1.055 22 R CA -0.233 55.869 56.100 0.004 0.000 0.961 22 R CB 0.540 30.842 30.300 0.003 0.000 0.978 22 R HN 0.380 nan 8.270 nan 0.000 0.443 23 V N 2.612 122.528 119.914 0.003 0.000 2.617 23 V HA 0.473 4.593 4.120 0.000 0.000 0.298 23 V C 1.355 177.449 176.094 0.001 0.000 1.048 23 V CA 0.577 62.878 62.300 0.001 0.000 0.964 23 V CB 1.188 33.012 31.823 0.001 0.000 1.004 23 V HN 1.088 nan 8.190 nan 0.000 0.466 24 G N 4.436 113.236 108.800 0.000 0.000 2.566 24 G HA2 -0.265 3.696 3.960 0.000 0.000 0.280 24 G HA3 -0.265 3.696 3.960 0.000 0.000 0.280 24 G C -0.199 174.701 174.900 -0.001 0.000 1.225 24 G CA 0.452 45.552 45.100 -0.000 0.000 0.966 24 G HN 0.810 nan 8.290 nan 0.000 0.560 25 D N -0.363 120.037 120.400 -0.001 0.000 2.390 25 D HA 0.402 5.042 4.640 0.000 0.000 0.236 25 D C 0.707 177.006 176.300 -0.001 0.000 1.189 25 D CA -0.076 53.923 54.000 -0.001 0.000 0.887 25 D CB 0.484 41.283 40.800 -0.002 0.000 1.198 25 D HN 0.469 nan 8.370 nan 0.000 0.444 26 L N 1.679 122.900 121.223 -0.002 0.000 2.371 26 L HA 0.435 4.775 4.340 0.000 0.000 0.272 26 L C 0.443 177.311 176.870 -0.004 0.000 1.124 26 L CA 0.567 55.406 54.840 -0.003 0.000 0.816 26 L CB 0.945 43.002 42.059 -0.004 0.000 1.129 26 L HN 0.642 nan 8.230 nan 0.000 0.448 27 T N 0.868 115.420 114.554 -0.003 0.000 2.731 27 T HA 0.511 4.861 4.350 0.000 0.000 0.300 27 T C -0.946 173.752 174.700 -0.005 0.000 1.283 27 T CA -0.821 61.276 62.100 -0.004 0.000 1.005 27 T CB 0.608 69.476 68.868 0.001 0.000 1.420 27 T HN 0.192 nan 8.240 nan 0.000 0.503 28 V N 1.794 121.704 119.914 -0.007 0.000 2.415 28 V HA 0.609 4.729 4.120 0.000 0.000 0.267 28 V C 0.733 176.826 176.094 -0.002 0.000 1.042 28 V CA -0.054 62.239 62.300 -0.011 0.000 1.000 28 V CB -0.306 31.505 31.823 -0.021 0.000 1.015 28 V HN 1.153 nan 8.190 nan 0.000 0.478 29 A N 5.536 128.354 122.820 -0.003 0.000 2.343 29 A HA 0.859 5.179 4.320 0.000 0.000 0.316 29 A C -0.425 177.156 177.584 -0.005 0.000 1.104 29 A CA -0.825 51.214 52.037 0.003 0.000 0.768 29 A CB 1.361 20.364 19.000 0.006 0.000 1.213 29 A HN 0.745 nan 8.150 nan 0.000 0.456 30 K N 1.146 121.542 120.400 -0.006 0.000 2.507 30 K HA 0.507 4.827 4.320 0.000 0.000 0.251 30 K C -0.115 176.477 176.600 -0.014 0.000 0.943 30 K CA -0.293 55.985 56.287 -0.016 0.000 0.794 30 K CB 1.735 34.217 32.500 -0.031 0.000 1.188 30 K HN 0.859 nan 8.250 nan 0.000 0.428 31 T N 0.460 115.007 114.554 -0.010 0.000 2.899 31 T HA 0.169 4.519 4.350 0.000 0.000 0.295 31 T C 1.043 175.734 174.700 -0.016 0.000 1.033 31 T CA -0.308 61.788 62.100 -0.007 0.000 1.084 31 T CB 0.945 69.812 68.868 -0.003 0.000 0.979 31 T HN 0.688 nan 8.240 nan 0.000 0.532 32 R N 2.025 122.517 120.500 -0.013 0.000 2.185 32 R HA -0.061 4.279 4.340 0.000 0.000 0.247 32 R C 2.559 178.849 176.300 -0.016 0.000 1.159 32 R CA 1.399 57.487 56.100 -0.020 0.000 0.988 32 R CB -0.983 29.312 30.300 -0.009 0.000 0.871 32 R HN 0.837 nan 8.270 nan 0.000 0.458 33 G N 1.337 110.132 108.800 -0.010 0.000 2.403 33 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 33 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 33 G C 1.200 176.096 174.900 -0.007 0.000 1.154 33 G CA 0.122 45.218 45.100 -0.007 0.000 0.784 33 G HN 0.373 nan 8.290 nan 0.000 0.538 34 Q N -0.109 119.686 119.800 -0.009 0.000 2.472 34 Q HA 0.225 4.565 4.340 0.000 0.000 0.208 34 Q C 1.243 177.237 176.000 -0.010 0.000 0.958 34 Q CA -0.015 55.783 55.803 -0.008 0.000 0.932 34 Q CB -0.019 28.714 28.738 -0.008 0.000 1.007 34 Q HN 0.374 nan 8.270 nan 0.000 0.508 35 L N 2.894 124.105 121.223 -0.019 0.000 2.930 35 L HA 0.061 4.401 4.340 0.000 0.000 0.250 35 L C 0.901 177.767 176.870 -0.008 0.000 1.320 35 L CA -0.258 54.568 54.840 -0.024 0.000 1.163 35 L CB -1.136 40.894 42.059 -0.049 0.000 1.542 35 L HN 0.208 nan 8.230 nan 0.000 0.428 36 T N -4.341 110.214 114.554 0.002 0.000 2.754 36 T HA 0.091 4.442 4.350 0.000 0.000 0.286 36 T C 0.146 174.857 174.700 0.017 0.000 0.997 36 T CA -0.813 61.292 62.100 0.007 0.000 0.982 36 T CB 1.530 70.402 68.868 0.007 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.006 120.403 120.400 0.015 0.000 2.414 37 D HA 0.388 5.028 4.640 0.000 0.000 0.242 37 D C 1.221 177.535 176.300 0.024 0.000 1.129 37 D CA 1.273 55.285 54.000 0.020 0.000 0.885 37 D CB 0.138 40.943 40.800 0.008 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.040 124.883 122.820 0.038 0.000 3.661 38 A HA -0.184 4.136 4.320 0.000 0.000 0.269 38 A C 1.008 178.665 177.584 0.122 0.000 1.056 38 A CA 1.121 53.179 52.037 0.035 0.000 1.159 38 A CB -2.402 16.578 19.000 -0.033 0.000 1.105 38 A HN 1.318 nan 8.150 nan 0.000 0.907 39 A N 0.768 123.648 122.820 0.100 0.000 2.545 39 A HA 0.479 4.799 4.320 0.000 0.000 0.253 39 A C -1.497 176.174 177.584 0.145 0.000 1.074 39 A CA 0.161 52.256 52.037 0.097 0.000 0.760 39 A CB -0.260 18.765 19.000 0.042 0.000 1.005 39 A HN 0.543 nan 8.150 nan 0.000 0.506 40 P HA 0.242 nan 4.420 nan 0.000 0.287 40 P C 0.130 177.372 177.300 -0.097 0.000 1.281 40 P CA -0.277 62.830 63.100 0.013 0.000 0.781 40 P CB 0.993 32.736 31.700 0.071 0.000 0.903 41 I N 2.542 122.999 120.570 -0.189 0.000 6.622 41 I HA 0.305 4.476 4.170 0.000 0.000 0.221 41 I C 1.725 177.748 176.117 -0.157 0.000 0.836 41 I CA 0.090 61.305 61.300 -0.141 0.000 1.756 41 I CB -1.399 36.521 38.000 -0.135 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.281 109.986 108.800 -0.159 0.000 2.583 42 G HA2 0.666 4.626 3.960 0.000 0.000 0.280 42 G HA3 0.666 4.626 3.960 0.000 0.000 0.280 42 G C -2.746 172.041 174.900 -0.190 0.000 1.376 42 G CA -0.740 44.276 45.100 -0.139 0.000 1.043 42 G HN 0.350 nan 8.290 nan 0.000 0.538 43 P HA 0.491 nan 4.420 nan 0.000 0.349 43 P C -1.584 175.653 177.300 -0.105 0.000 1.466 43 P CA -0.583 62.430 63.100 -0.146 0.000 1.360 43 P CB 3.058 34.691 31.700 -0.110 0.000 2.250 44 V N 1.184 121.038 119.914 -0.101 0.000 2.495 44 V HA 0.457 4.578 4.120 0.000 0.000 0.298 44 V C 0.260 176.338 176.094 -0.028 0.000 1.031 44 V CA -0.337 61.922 62.300 -0.067 0.000 0.871 44 V CB 1.728 33.499 31.823 -0.087 0.000 0.988 44 V HN 0.589 nan 8.190 nan 0.000 0.432 45 T N 3.183 117.727 114.554 -0.018 0.000 2.744 45 T HA 0.669 5.019 4.350 0.000 0.000 0.291 45 T C -0.309 174.400 174.700 0.014 0.000 0.957 45 T CA -0.545 61.546 62.100 -0.013 0.000 1.002 45 T CB 1.222 70.073 68.868 -0.027 0.000 0.919 45 T HN 0.363 nan 8.240 nan 0.000 0.468 46 V N 2.735 122.665 119.914 0.026 0.000 2.628 46 V HA 0.735 4.855 4.120 0.000 0.000 0.306 46 V C -0.462 175.627 176.094 -0.009 0.000 1.045 46 V CA -0.875 61.481 62.300 0.094 0.000 0.905 46 V CB 1.769 33.788 31.823 0.326 0.000 0.997 46 V HN 0.821 nan 8.190 nan 0.000 0.436 47 Q N 2.270 122.099 119.800 0.049 0.000 2.334 47 Q HA 0.696 5.036 4.340 0.000 0.000 0.249 47 Q C -0.861 175.187 176.000 0.079 0.000 0.909 47 Q CA -0.006 55.800 55.803 0.006 0.000 0.823 47 Q CB 1.746 30.468 28.738 -0.026 0.000 1.353 47 Q HN 1.115 nan 8.270 nan 0.000 0.433 48 A N 3.461 126.348 122.820 0.112 0.000 2.303 48 A HA 0.869 5.189 4.320 0.000 0.000 0.317 48 A C -1.272 176.364 177.584 0.086 0.000 1.149 48 A CA -0.366 51.755 52.037 0.140 0.000 0.822 48 A CB 0.609 19.736 19.000 0.211 0.000 1.131 48 A HN 0.595 nan 8.150 nan 0.000 0.493 49 L N 0.657 121.928 121.223 0.080 0.000 2.436 49 L HA 0.662 5.002 4.340 0.000 0.000 0.268 49 L C 0.867 177.763 176.870 0.044 0.000 0.974 49 L CA 0.418 55.289 54.840 0.051 0.000 0.826 49 L CB 1.846 43.928 42.059 0.040 0.000 1.291 49 L HN 1.322 nan 8.230 nan 0.000 0.406 50 G N 1.475 110.291 108.800 0.026 0.000 2.295 50 G HA2 -0.248 3.713 3.960 0.000 0.000 0.287 50 G HA3 -0.248 3.713 3.960 0.000 0.000 0.287 50 G C 0.171 175.065 174.900 -0.009 0.000 1.055 50 G CA 0.289 45.392 45.100 0.005 0.000 0.922 50 G HN 0.693 nan 8.290 nan 0.000 0.503 51 C N -0.195 119.111 119.300 0.010 0.000 2.751 51 C HA 0.290 4.750 4.460 0.000 0.000 0.248 51 C C 1.638 176.625 174.990 -0.005 0.000 1.710 51 C CA -0.429 58.586 59.018 -0.004 0.000 1.676 51 C CB -1.077 26.701 27.740 0.063 0.000 3.106 51 C HN 0.619 nan 8.230 nan 0.000 0.502 52 N N 1.386 120.075 118.700 -0.018 0.000 2.446 52 N HA 0.062 4.802 4.740 0.000 0.000 0.179 52 N C 1.341 176.832 175.510 -0.032 0.000 1.054 52 N CA 0.855 53.897 53.050 -0.013 0.000 0.905 52 N CB 0.118 38.599 38.487 -0.009 0.000 0.973 52 N HN 0.576 nan 8.380 nan 0.000 0.448 53 A N -0.128 122.655 122.820 -0.061 0.000 2.503 53 A HA 0.310 4.630 4.320 0.000 0.000 0.263 53 A C 0.344 177.867 177.584 -0.101 0.000 1.258 53 A CA -0.260 51.733 52.037 -0.074 0.000 0.936 53 A CB 0.411 19.361 19.000 -0.083 0.000 1.070 53 A HN -0.031 nan 8.150 nan 0.000 0.522 54 R N -0.417 120.022 120.500 -0.101 0.000 2.867 54 R HA 0.456 4.796 4.340 0.000 0.000 0.268 54 R C -1.164 175.127 176.300 -0.015 0.000 1.014 54 R CA -0.606 55.430 56.100 -0.105 0.000 0.946 54 R CB 1.099 31.233 30.300 -0.277 0.000 1.208 54 R HN 0.314 nan 8.270 nan 0.000 0.477 55 Q N 1.158 120.985 119.800 0.045 0.000 2.360 55 Q HA 0.262 4.602 4.340 0.000 0.000 0.254 55 Q C -0.324 175.754 176.000 0.130 0.000 0.975 55 Q CA -0.494 55.335 55.803 0.042 0.000 0.912 55 Q CB 1.761 30.520 28.738 0.034 0.000 1.212 55 Q HN 0.257 nan 8.270 nan 0.000 0.452 56 V N 2.160 122.117 119.914 0.073 0.000 2.694 56 V HA 0.257 4.377 4.120 0.000 0.000 0.306 56 V C 0.262 176.504 176.094 0.246 0.000 1.054 56 V CA 0.360 62.778 62.300 0.196 0.000 1.161 56 V CB 0.386 32.352 31.823 0.238 0.000 0.916 56 V HN 0.840 nan 8.190 nan 0.000 0.490 57 A N 5.514 128.609 122.820 0.458 0.000 2.587 57 A HA 0.873 5.193 4.320 0.000 0.000 0.293 57 A C -1.671 176.263 177.584 0.584 0.000 1.087 57 A CA -0.611 51.776 52.037 0.583 0.000 0.692 57 A CB 1.565 20.994 19.000 0.716 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.036 122.513 121.223 0.423 0.000 2.362 58 L HA 0.652 4.992 4.340 0.000 0.000 0.275 58 L C -0.158 176.649 176.870 -0.106 0.000 0.998 58 L CA -0.395 54.558 54.840 0.189 0.000 0.820 58 L CB 1.657 43.806 42.059 0.149 0.000 1.270 58 L HN 0.816 nan 8.230 nan 0.000 0.415 59 K N 2.368 122.555 120.400 -0.357 0.000 2.358 59 K HA 0.850 5.170 4.320 0.000 0.000 0.260 59 K C -0.728 175.760 176.600 -0.186 0.000 0.956 59 K CA -0.325 55.658 56.287 -0.506 0.000 0.834 59 K CB 1.594 33.392 32.500 -1.171 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.637 126.423 122.820 -0.056 0.000 2.316 60 A HA 0.315 4.635 4.320 0.000 0.000 0.284 60 A C -0.653 177.062 177.584 0.217 0.000 1.115 60 A CA -0.581 51.512 52.037 0.092 0.000 0.812 60 A CB 0.302 19.458 19.000 0.260 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.793 121.282 120.400 0.148 0.000 2.419 61 D HA 0.155 4.795 4.640 0.000 0.000 0.236 61 D C 1.591 177.988 176.300 0.162 0.000 1.165 61 D CA 1.208 55.287 54.000 0.132 0.000 0.882 61 D CB 0.605 41.436 40.800 0.051 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.930 113.666 114.554 0.071 0.000 2.849 62 T HA -0.197 4.153 4.350 0.000 0.000 0.270 62 T C 0.744 175.232 174.700 -0.353 0.000 1.066 62 T CA 1.100 63.082 62.100 -0.197 0.000 1.130 62 T CB -0.146 68.664 68.868 -0.097 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.521 120.834 120.400 -0.145 0.000 2.370 63 D HA 0.084 4.724 4.640 0.000 0.000 0.230 63 D C 0.752 176.983 176.300 -0.115 0.000 1.143 63 D CA -0.186 53.772 54.000 -0.070 0.000 0.834 63 D CB -0.246 40.557 40.800 0.004 0.000 0.944 63 D HN 0.249 nan 8.370 nan 0.000 0.504 64 N N -0.147 118.360 118.700 -0.322 0.000 2.143 64 N HA 0.134 4.874 4.740 0.000 0.000 0.222 64 N C -0.558 174.425 175.510 -0.879 0.000 1.264 64 N CA -0.153 52.562 53.050 -0.558 0.000 0.897 64 N CB 1.228 39.638 38.487 -0.129 0.000 1.092 64 N HN 0.285 nan 8.380 nan 0.000 0.516 65 F N 0.155 119.645 119.950 -0.767 0.000 2.645 65 F HA 0.705 5.232 4.527 0.000 0.000 0.310 65 F C -1.143 174.620 175.800 -0.061 0.000 1.102 65 F CA -1.061 56.630 58.000 -0.514 0.000 0.952 65 F CB 1.625 40.386 39.000 -0.399 0.000 1.326 65 F HN -0.181 nan 8.300 nan 0.000 0.456 66 E N 1.840 122.196 120.200 0.259 0.000 2.879 66 E HA 0.302 4.652 4.350 0.000 0.000 0.345 66 E C -0.978 175.750 176.600 0.213 0.000 0.955 66 E CA -0.382 56.153 56.400 0.225 0.000 0.801 66 E CB 1.060 30.927 29.700 0.278 0.000 1.324 66 E HN 0.730 nan 8.360 nan 0.000 0.417 67 Q N 2.460 122.356 119.800 0.161 0.000 2.489 67 Q HA -0.176 4.164 4.340 0.000 0.000 0.259 67 Q C 0.508 176.542 176.000 0.056 0.000 0.934 67 Q CA 2.400 58.261 55.803 0.097 0.000 1.131 67 Q CB -1.801 26.981 28.738 0.073 0.000 1.472 67 Q HN 1.531 nan 8.270 nan 0.000 0.560 68 G N -1.023 107.794 108.800 0.028 0.000 2.165 68 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 68 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 68 G C -0.239 174.596 174.900 -0.107 0.000 1.035 68 G CA 0.209 45.261 45.100 -0.080 0.000 0.744 68 G HN 0.108 nan 8.290 nan 0.000 0.501 69 K N -0.448 119.909 120.400 -0.071 0.000 2.471 69 K HA 0.559 4.879 4.320 0.000 0.000 0.252 69 K C -0.687 175.943 176.600 0.050 0.000 0.938 69 K CA -0.654 55.671 56.287 0.063 0.000 0.796 69 K CB 1.510 34.160 32.500 0.250 0.000 1.161 69 K HN 0.079 nan 8.250 nan 0.000 0.425 70 F N 3.393 123.469 119.950 0.210 0.000 2.397 70 F HA 0.520 5.047 4.527 0.000 0.000 0.331 70 F C 0.265 176.147 175.800 0.136 0.000 1.090 70 F CA -0.569 57.447 58.000 0.026 0.000 1.065 70 F CB 0.852 39.808 39.000 -0.073 0.000 1.184 70 F HN 0.409 nan 8.300 nan 0.000 0.499 71 F N 0.418 120.495 119.950 0.211 0.000 2.703 71 F HA 0.610 5.137 4.527 0.000 0.000 0.308 71 F C -2.228 173.565 175.800 -0.011 0.000 1.126 71 F CA -1.629 56.358 58.000 -0.023 0.000 0.959 71 F CB 0.308 39.061 39.000 -0.412 0.000 1.297 71 F HN 0.123 nan 8.300 nan 0.000 0.441 72 L N 3.139 124.490 121.223 0.214 0.000 2.371 72 L HA 0.535 4.875 4.340 0.000 0.000 0.272 72 L C -0.296 176.785 176.870 0.352 0.000 1.124 72 L CA -0.303 54.657 54.840 0.200 0.000 0.816 72 L CB 1.048 43.205 42.059 0.163 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.338 122.062 120.570 0.256 0.000 2.412 73 I HA 0.347 4.517 4.170 0.000 0.000 0.296 73 I C 0.357 176.463 176.117 -0.019 0.000 0.987 73 I CA 0.318 61.731 61.300 0.189 0.000 1.180 73 I CB 1.780 39.868 38.000 0.146 0.000 1.340 73 I HN 0.576 nan 8.210 nan 0.000 0.455 74 S N 3.542 119.104 115.700 -0.230 0.000 2.593 74 S HA 0.090 4.560 4.470 0.000 0.000 0.269 74 S C 0.827 175.252 174.600 -0.292 0.000 1.334 74 S CA -0.273 57.559 58.200 -0.614 0.000 1.015 74 S CB 0.469 63.275 63.200 -0.657 0.000 0.912 74 S HN 0.668 nan 8.310 nan 0.000 0.541 75 D N 1.611 121.843 120.400 -0.280 0.000 2.311 75 D HA -0.121 4.519 4.640 0.000 0.000 0.212 75 D C 1.502 177.734 176.300 -0.113 0.000 0.972 75 D CA 1.168 55.078 54.000 -0.151 0.000 0.887 75 D CB -0.324 40.400 40.800 -0.126 0.000 0.915 75 D HN 0.802 nan 8.370 nan 0.000 0.497 76 N N -0.513 118.109 118.700 -0.131 0.000 2.336 76 N HA -0.061 4.679 4.740 0.000 0.000 0.189 76 N C -0.132 175.337 175.510 -0.068 0.000 1.113 76 N CA 0.028 53.026 53.050 -0.087 0.000 0.858 76 N CB -0.055 38.382 38.487 -0.083 0.000 0.970 76 N HN -0.118 nan 8.380 nan 0.000 0.471 77 N N -0.912 117.745 118.700 -0.072 0.000 2.741 77 N HA -0.190 4.551 4.740 0.000 0.000 0.251 77 N C 0.561 176.049 175.510 -0.037 0.000 1.112 77 N CA 0.684 53.711 53.050 -0.039 0.000 0.750 77 N CB -0.486 37.986 38.487 -0.025 0.000 1.119 77 N HN 0.318 nan 8.380 nan 0.000 0.561 78 R N 0.259 120.726 120.500 -0.055 0.000 2.207 78 R HA 0.234 4.574 4.340 0.000 0.000 0.184 78 R C -0.606 175.663 176.300 -0.052 0.000 1.280 78 R CA 0.543 56.614 56.100 -0.049 0.000 1.166 78 R CB 0.012 30.287 30.300 -0.042 0.000 1.116 78 R HN 0.178 nan 8.270 nan 0.000 0.494 79 D N 2.695 123.074 120.400 -0.035 0.000 2.455 79 D HA 0.107 4.747 4.640 0.000 0.000 0.241 79 D C -0.469 175.894 176.300 0.105 0.000 1.138 79 D CA 0.663 54.690 54.000 0.045 0.000 0.877 79 D CB 0.688 41.568 40.800 0.134 0.000 1.187 79 D HN 0.160 nan 8.370 nan 0.000 0.451 80 K N 0.636 121.044 120.400 0.012 0.000 2.422 80 K HA 0.594 4.915 4.320 0.000 0.000 0.251 80 K C -1.096 175.385 176.600 -0.198 0.000 0.933 80 K CA -1.103 55.116 56.287 -0.113 0.000 0.798 80 K CB 2.016 34.099 32.500 -0.695 0.000 1.238 80 K HN 0.134 nan 8.250 nan 0.000 0.428 81 L N 3.011 124.158 121.223 -0.127 0.000 2.295 81 L HA 0.381 4.721 4.340 0.000 0.000 0.281 81 L C -1.500 175.335 176.870 -0.059 0.000 1.018 81 L CA -0.399 54.348 54.840 -0.156 0.000 0.841 81 L CB 0.242 42.141 42.059 -0.266 0.000 1.218 81 L HN 0.532 nan 8.230 nan 0.000 0.424 82 Y N 4.720 125.082 120.300 0.103 0.000 2.465 82 Y HA 0.419 4.969 4.550 0.000 0.000 0.331 82 Y C 0.637 176.610 175.900 0.120 0.000 1.102 82 Y CA 0.174 58.377 58.100 0.172 0.000 1.358 82 Y CB 0.686 39.214 38.460 0.113 0.000 1.213 82 Y HN 0.506 nan 8.280 nan 0.000 0.525 83 V N 0.562 120.639 119.914 0.271 0.000 3.074 83 V HA 0.620 4.740 4.120 0.000 0.000 0.314 83 V C -0.841 175.350 176.094 0.162 0.000 1.117 83 V CA -1.213 61.182 62.300 0.159 0.000 1.014 83 V CB 2.410 34.268 31.823 0.058 0.000 1.057 83 V HN 0.656 nan 8.190 nan 0.000 0.438 84 N N 1.401 120.168 118.700 0.113 0.000 2.362 84 N HA 0.631 5.371 4.740 0.000 0.000 0.298 84 N C -1.116 174.376 175.510 -0.030 0.000 1.048 84 N CA -0.301 52.800 53.050 0.084 0.000 0.858 84 N CB 2.215 40.764 38.487 0.103 0.000 1.218 84 N HN 0.728 nan 8.380 nan 0.000 0.488 85 I N 2.543 122.979 120.570 -0.224 0.000 2.392 85 I HA 0.440 4.610 4.170 0.000 0.000 0.295 85 I C 0.137 175.970 176.117 -0.474 0.000 0.985 85 I CA -0.650 60.325 61.300 -0.542 0.000 1.221 85 I CB 1.102 38.401 38.000 -1.169 0.000 1.366 85 I HN 0.373 nan 8.210 nan 0.000 0.467 86 R N 5.926 126.244 120.500 -0.304 0.000 2.560 86 R HA 0.392 4.732 4.340 0.000 0.000 0.267 86 R C -3.271 172.964 176.300 -0.108 0.000 1.150 86 R CA -1.569 54.457 56.100 -0.123 0.000 0.997 86 R CB 1.410 31.721 30.300 0.017 0.000 1.250 86 R HN 0.170 nan 8.270 nan 0.000 0.433 87 P HA -0.006 nan 4.420 nan 0.000 0.266 87 P C 0.629 177.980 177.300 0.086 0.000 1.195 87 P CA -0.362 62.678 63.100 -0.101 0.000 0.768 87 P CB 0.605 32.138 31.700 -0.280 0.000 0.838 88 M N 1.101 120.799 119.600 0.164 0.000 2.065 88 M HA -0.099 4.381 4.480 0.000 0.000 0.259 88 M C 0.947 177.347 176.300 0.168 0.000 1.069 88 M CA 1.553 56.947 55.300 0.156 0.000 1.110 88 M CB -1.623 31.061 32.600 0.139 0.000 1.328 88 M HN 0.480 nan 8.290 nan 0.000 0.405 89 D N 0.656 121.207 120.400 0.251 0.000 2.371 89 D HA -0.031 4.609 4.640 0.000 0.000 0.256 89 D C -0.132 176.292 176.300 0.206 0.000 1.193 89 D CA -0.006 54.140 54.000 0.243 0.000 0.881 89 D CB -0.226 40.786 40.800 0.354 0.000 1.143 89 D HN 0.330 nan 8.370 nan 0.000 0.473 90 N N 1.327 120.111 118.700 0.140 0.000 2.861 90 N HA -0.117 4.623 4.740 0.000 0.000 0.203 90 N C 0.285 175.866 175.510 0.118 0.000 1.537 90 N CA -0.160 52.954 53.050 0.107 0.000 0.981 90 N CB -0.013 38.517 38.487 0.072 0.000 1.179 90 N HN 0.502 nan 8.380 nan 0.000 0.455 91 S N 0.029 115.828 115.700 0.165 0.000 2.572 91 S HA 0.228 4.698 4.470 0.000 0.000 0.262 91 S C 0.289 174.991 174.600 0.170 0.000 1.375 91 S CA -0.857 57.425 58.200 0.138 0.000 0.996 91 S CB 1.155 64.433 63.200 0.131 0.000 0.892 91 S HN 0.195 nan 8.310 nan 0.000 0.562 92 A N 1.100 123.936 122.820 0.027 0.000 2.292 92 A HA 0.666 4.986 4.320 0.000 0.000 0.319 92 A C -0.956 176.516 177.584 -0.187 0.000 1.206 92 A CA -0.822 51.211 52.037 -0.007 0.000 0.835 92 A CB 0.065 19.015 19.000 -0.084 0.000 1.164 92 A HN 0.763 nan 8.150 nan 0.000 0.505 93 W N -0.104 120.957 121.300 -0.398 0.000 2.992 93 W HA 0.686 5.345 4.660 -0.000 0.000 0.342 93 W C -0.114 175.969 176.519 -0.726 0.000 1.176 93 W CA -0.167 56.745 57.345 -0.720 0.000 1.118 93 W CB 1.911 30.623 29.460 -1.247 0.000 1.457 93 W HN 0.561 nan 8.180 nan 0.000 0.573 94 T N 0.939 115.010 114.554 -0.805 0.000 2.893 94 T HA 0.578 4.928 4.350 0.000 0.000 0.291 94 T C -0.900 173.354 174.700 -0.743 0.000 1.028 94 T CA -0.575 61.066 62.100 -0.765 0.000 0.995 94 T CB 1.449 69.725 68.868 -0.986 0.000 1.051 94 T HN 0.209 nan 8.240 nan 0.000 0.470 95 T N 2.825 117.192 114.554 -0.311 0.000 2.756 95 T HA 0.454 4.804 4.350 0.000 0.000 0.290 95 T C -0.880 173.721 174.700 -0.165 0.000 0.985 95 T CA -0.646 61.407 62.100 -0.078 0.000 0.955 95 T CB 0.745 69.703 68.868 0.150 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.393 123.687 120.400 -0.175 0.000 2.375 96 D HA 0.208 4.848 4.640 0.000 0.000 0.259 96 D C -0.329 175.941 176.300 -0.051 0.000 1.235 96 D CA -0.556 53.399 54.000 -0.076 0.000 0.924 96 D CB 0.110 40.893 40.800 -0.029 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.325 120.961 118.700 -0.107 0.000 2.614 97 N HA -0.199 4.541 4.740 0.000 0.000 0.276 97 N C 1.067 176.140 175.510 -0.730 0.000 1.119 97 N CA 1.453 54.395 53.050 -0.179 0.000 0.742 97 N CB -0.633 37.885 38.487 0.051 0.000 0.900 97 N HN 0.753 nan 8.380 nan 0.000 0.549 98 G N -1.791 106.280 108.800 -1.214 0.000 2.212 98 G HA2 -0.317 3.643 3.960 0.000 0.000 0.266 98 G HA3 -0.317 3.643 3.960 0.000 0.000 0.266 98 G C 0.159 174.805 174.900 -0.423 0.000 0.978 98 G CA 0.452 44.548 45.100 -1.673 0.000 0.632 98 G HN 0.653 nan 8.290 nan 0.000 0.537 99 V N 0.284 120.082 119.914 -0.194 0.000 2.483 99 V HA 0.701 4.822 4.120 0.000 0.000 0.295 99 V C -0.372 175.822 176.094 0.166 0.000 1.035 99 V CA -0.657 61.652 62.300 0.016 0.000 0.896 99 V CB 1.706 33.627 31.823 0.163 0.000 0.986 99 V HN 0.309 nan 8.190 nan 0.000 0.447 100 F N 7.201 127.168 119.950 0.029 0.000 2.564 100 F HA 0.575 5.102 4.527 0.000 0.000 0.368 100 F C -0.335 175.613 175.800 0.247 0.000 1.127 100 F CA -1.122 56.893 58.000 0.024 0.000 1.170 100 F CB 0.449 39.401 39.000 -0.080 0.000 1.397 100 F HN 0.565 nan 8.300 nan 0.000 0.493 101 Y N 1.628 121.848 120.300 -0.134 0.000 2.453 101 Y HA 0.586 5.136 4.550 0.000 0.000 0.326 101 Y C -0.280 175.239 175.900 -0.634 0.000 1.186 101 Y CA -1.510 56.470 58.100 -0.200 0.000 1.200 101 Y CB 0.706 39.008 38.460 -0.265 0.000 1.247 101 Y HN 0.303 nan 8.280 nan 0.000 0.482 102 K N 1.489 121.349 120.400 -0.899 0.000 2.249 102 K HA 0.170 4.490 4.320 0.000 0.000 0.280 102 K C 0.160 176.417 176.600 -0.571 0.000 1.033 102 K CA -0.122 55.288 56.287 -1.463 0.000 0.946 102 K CB 0.451 31.991 32.500 -1.599 0.000 1.005 102 K HN 0.983 nan 8.250 nan 0.000 0.469 103 N N 1.489 119.867 118.700 -0.538 0.000 2.453 103 N HA -0.133 4.607 4.740 0.000 0.000 0.183 103 N C -0.374 175.030 175.510 -0.177 0.000 1.041 103 N CA 0.460 53.367 53.050 -0.239 0.000 0.900 103 N CB 0.155 38.511 38.487 -0.218 0.000 0.961 103 N HN 0.461 nan 8.380 nan 0.000 0.443 104 D N -0.004 120.246 120.400 -0.250 0.000 2.419 104 D HA 0.237 4.877 4.640 0.000 0.000 0.234 104 D C -0.618 175.600 176.300 -0.136 0.000 1.014 104 D CA -0.761 53.145 54.000 -0.156 0.000 0.919 104 D CB 1.976 42.695 40.800 -0.135 0.000 1.366 104 D HN -0.163 nan 8.370 nan 0.000 0.490 105 V N -0.637 119.234 119.914 -0.073 0.000 2.904 105 V HA 1.008 5.128 4.120 0.000 0.000 0.305 105 V C 0.594 176.676 176.094 -0.020 0.000 1.067 105 V CA 0.006 62.279 62.300 -0.046 0.000 1.044 105 V CB 0.643 32.445 31.823 -0.036 0.000 1.050 105 V HN 0.834 nan 8.190 nan 0.000 0.475 106 G N 1.587 110.392 108.800 0.008 0.000 2.316 106 G HA2 0.141 4.101 3.960 0.000 0.000 0.468 106 G HA3 0.141 4.101 3.960 0.000 0.000 0.468 106 G C -0.536 174.424 174.900 0.099 0.000 1.523 106 G CA -0.391 44.736 45.100 0.045 0.000 0.972 106 G HN 1.085 nan 8.290 nan 0.000 0.667 107 S N 0.836 116.595 115.700 0.098 0.000 3.900 107 S HA 0.254 4.724 4.470 0.000 0.000 0.248 107 S C 0.146 174.852 174.600 0.178 0.000 1.310 107 S CA -0.180 58.094 58.200 0.124 0.000 0.915 107 S CB -0.414 62.828 63.200 0.070 0.000 1.588 107 S HN 0.583 nan 8.310 nan 0.000 0.472 108 W N 2.450 123.788 121.300 0.064 0.000 2.150 108 W HA 0.517 5.177 4.660 0.000 0.000 0.341 108 W C 0.372 176.969 176.519 0.130 0.000 1.276 108 W CA 0.105 57.510 57.345 0.100 0.000 1.238 108 W CB 0.505 30.044 29.460 0.131 0.000 1.128 108 W HN 0.426 nan 8.180 nan 0.000 0.581 109 G N 2.166 110.373 108.800 -0.989 0.000 2.739 109 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 109 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 109 G C -0.954 173.086 174.900 -1.434 0.000 1.444 109 G CA -0.015 44.503 45.100 -0.970 0.000 1.144 109 G HN 1.175 nan 8.290 nan 0.000 0.550 110 G N -0.355 107.657 108.800 -1.314 0.000 2.364 110 G HA2 0.608 4.568 3.960 0.000 0.000 0.286 110 G HA3 0.608 4.568 3.960 0.000 0.000 0.286 110 G C -1.158 173.608 174.900 -0.223 0.000 1.241 110 G CA -0.276 44.405 45.100 -0.698 0.000 0.887 110 G HN 0.773 nan 8.290 nan 0.000 0.484 111 T N 1.284 115.864 114.554 0.044 0.000 2.823 111 T HA 0.590 4.940 4.350 0.000 0.000 0.279 111 T C -0.305 174.486 174.700 0.151 0.000 0.998 111 T CA -0.278 61.869 62.100 0.079 0.000 0.994 111 T CB 1.159 70.044 68.868 0.030 0.000 0.960 111 T HN 0.345 nan 8.240 nan 0.000 0.448 112 I N 3.324 123.923 120.570 0.049 0.000 2.328 112 I HA 0.327 4.497 4.170 0.000 0.000 0.287 112 I C 1.062 177.094 176.117 -0.143 0.000 1.012 112 I CA -0.423 60.834 61.300 -0.071 0.000 1.195 112 I CB 0.771 38.669 38.000 -0.170 0.000 1.350 112 I HN 0.701 nan 8.210 nan 0.000 0.464 113 G N 7.401 116.130 108.800 -0.119 0.000 2.403 113 G HA2 0.478 4.439 3.960 0.000 0.000 0.259 113 G HA3 0.478 4.439 3.960 0.000 0.000 0.259 113 G C -0.265 174.364 174.900 -0.452 0.000 1.244 113 G CA -0.324 44.611 45.100 -0.274 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.174 122.344 120.570 -0.665 0.000 2.355 114 I HA 0.362 4.532 4.170 0.000 0.000 0.288 114 I C -0.855 174.875 176.117 -0.646 0.000 0.999 114 I CA -1.216 59.788 61.300 -0.493 0.000 1.163 114 I CB 0.710 38.522 38.000 -0.315 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.225 124.480 120.300 -0.074 0.000 2.524 115 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 115 Y C 0.331 176.218 175.900 -0.021 0.000 1.012 115 Y CA -1.259 56.815 58.100 -0.043 0.000 1.068 115 Y CB 1.528 39.966 38.460 -0.037 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.873 121.872 119.914 0.141 0.000 2.529 116 V HA -0.039 4.081 4.120 0.000 0.000 0.292 116 V C -0.163 175.993 176.094 0.105 0.000 1.028 116 V CA 0.081 62.435 62.300 0.091 0.000 1.074 116 V CB 0.515 32.369 31.823 0.051 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.571 125.043 120.400 0.120 0.000 2.468 117 D HA 0.483 5.123 4.640 0.000 0.000 0.218 117 D C 0.419 176.764 176.300 0.076 0.000 1.155 117 D CA 1.136 55.199 54.000 0.106 0.000 0.924 117 D CB 0.130 41.017 40.800 0.145 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.370 112.196 108.800 0.043 0.000 2.862 118 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 118 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 118 G C -0.214 174.703 174.900 0.027 0.000 1.134 118 G CA -0.375 44.739 45.100 0.023 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.587 120.396 119.800 0.014 0.000 2.247 119 Q HA 0.415 4.755 4.340 0.000 0.000 0.288 119 Q C 0.396 176.404 176.000 0.012 0.000 1.079 119 Q CA 1.057 56.867 55.803 0.011 0.000 0.932 119 Q CB 0.415 29.155 28.738 0.004 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.871 122.677 119.800 0.009 0.000 2.506 120 Q HA 0.121 4.461 4.340 0.000 0.000 0.380 120 Q C -0.049 175.943 176.000 -0.013 0.000 0.867 120 Q CA 0.222 56.029 55.803 0.007 0.000 1.093 120 Q CB 0.774 29.523 28.738 0.019 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.049 111.500 114.554 -0.009 0.000 3.163 121 T HA -0.003 4.347 4.350 0.000 0.000 0.260 121 T C 0.908 175.602 174.700 -0.010 0.000 1.156 121 T CA 0.588 62.680 62.100 -0.012 0.000 1.072 121 T CB -0.051 68.813 68.868 -0.007 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.949 119.646 118.700 -0.006 0.000 2.236 122 N HA 0.048 4.788 4.740 0.000 0.000 0.196 122 N C -0.224 175.288 175.510 0.004 0.000 1.114 122 N CA 0.058 53.109 53.050 0.001 0.000 0.859 122 N CB 0.414 38.905 38.487 0.006 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.460 119.006 114.554 -0.014 0.000 2.831 123 T HA 0.047 4.397 4.350 0.000 0.000 0.291 123 T C -2.243 172.473 174.700 0.027 0.000 0.981 123 T CA -0.565 61.522 62.100 -0.021 0.000 1.174 123 T CB 0.760 69.548 68.868 -0.133 0.000 0.929 123 T HN 0.173 nan 8.240 nan 0.000 0.532 124 P HA 0.172 nan 4.420 nan 0.000 0.266 124 P C -2.623 174.783 177.300 0.175 0.000 1.195 124 P CA -1.446 61.719 63.100 0.108 0.000 0.768 124 P CB -0.255 31.509 31.700 0.106 0.000 0.838 125 P HA 0.323 nan 4.420 nan 0.000 0.269 125 P C 0.456 177.853 177.300 0.161 0.000 1.215 125 P CA 0.708 63.889 63.100 0.135 0.000 0.780 125 P CB 0.244 31.985 31.700 0.069 0.000 0.898 126 G N 1.016 109.925 108.800 0.182 0.000 2.352 126 G HA2 0.048 4.009 3.960 0.000 0.000 0.283 126 G HA3 0.048 4.009 3.960 0.000 0.000 0.283 126 G C -1.797 173.140 174.900 0.062 0.000 1.308 126 G CA -0.717 44.409 45.100 0.043 0.000 0.892 126 G HN 0.438 nan 8.290 nan 0.000 0.504 127 N N 0.552 119.178 118.700 -0.124 0.000 2.476 127 N HA 0.484 5.224 4.740 0.000 0.000 0.257 127 N C -1.362 174.038 175.510 -0.183 0.000 0.970 127 N CA -0.071 52.949 53.050 -0.050 0.000 0.938 127 N CB 1.406 39.865 38.487 -0.046 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.424 120.719 120.300 -0.008 0.000 2.387 128 Y HA 0.439 4.989 4.550 0.000 0.000 0.330 128 Y C 0.889 176.783 175.900 -0.009 0.000 1.133 128 Y CA -0.432 57.665 58.100 -0.005 0.000 1.152 128 Y CB 1.781 40.239 38.460 -0.004 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.170 117.798 114.554 0.124 0.000 2.883 129 T HA 0.546 4.896 4.350 0.000 0.000 0.301 129 T C -1.906 172.819 174.700 0.042 0.000 1.158 129 T CA -0.713 61.422 62.100 0.058 0.000 1.007 129 T CB 1.945 70.825 68.868 0.020 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.946 123.170 121.223 0.002 0.000 2.504 130 L HA 0.572 4.912 4.340 0.000 0.000 0.265 130 L C -0.795 176.048 176.870 -0.045 0.000 0.975 130 L CA -0.051 54.770 54.840 -0.032 0.000 0.864 130 L CB 1.396 43.417 42.059 -0.064 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.069 120.606 114.554 -0.030 0.000 2.799 131 T HA 0.704 5.054 4.350 0.000 0.000 0.286 131 T C -0.332 174.348 174.700 -0.033 0.000 0.973 131 T CA -0.164 61.923 62.100 -0.021 0.000 1.035 131 T CB 0.840 69.710 68.868 0.003 0.000 0.932 131 T HN 0.465 nan 8.240 nan 0.000 0.469 132 L N 2.910 124.111 121.223 -0.038 0.000 2.410 132 L HA 0.529 4.869 4.340 0.000 0.000 0.270 132 L C -0.075 176.801 176.870 0.011 0.000 0.983 132 L CA -0.863 53.949 54.840 -0.047 0.000 0.822 132 L CB 2.359 44.359 42.059 -0.099 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.731 115.304 114.554 0.031 0.000 2.823 133 T HA 0.517 4.867 4.350 0.000 0.000 0.279 133 T C 0.356 175.198 174.700 0.237 0.000 0.998 133 T CA -0.612 61.562 62.100 0.123 0.000 0.994 133 T CB 1.823 70.786 68.868 0.158 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.521 109.473 108.800 0.253 0.000 2.569 134 G HA2 0.603 4.563 3.960 0.000 0.000 0.249 134 G HA3 0.603 4.563 3.960 0.000 0.000 0.249 134 G C 0.155 175.287 174.900 0.388 0.000 1.216 134 G CA 0.031 45.318 45.100 0.312 0.000 0.845 134 G HN 1.081 nan 8.290 nan 0.000 0.568 135 G N -0.696 108.318 108.800 0.356 0.000 2.324 135 G HA2 0.554 4.514 3.960 0.000 0.000 0.293 135 G HA3 0.554 4.514 3.960 0.000 0.000 0.293 135 G C -1.292 173.676 174.900 0.112 0.000 1.297 135 G CA -0.338 44.749 45.100 -0.021 0.000 0.853 135 G HN 1.298 nan 8.290 nan 0.000 0.535 136 Y N -1.995 118.241 120.300 -0.107 0.000 2.630 136 Y HA 0.863 5.413 4.550 0.000 0.000 0.337 136 Y C -0.364 175.583 175.900 0.078 0.000 1.051 136 Y CA -2.054 56.073 58.100 0.045 0.000 1.121 136 Y CB 1.807 40.266 38.460 -0.003 0.000 1.299 136 Y HN 0.724 nan 8.280 nan 0.000 0.498 137 W N 2.206 123.582 121.300 0.127 0.000 2.520 137 W HA 0.734 5.395 4.660 0.000 0.000 0.323 137 W C -1.249 175.236 176.519 -0.057 0.000 1.062 137 W CA -0.592 56.713 57.345 -0.067 0.000 1.215 137 W CB 1.983 31.188 29.460 -0.426 0.000 1.340 137 W HN 0.986 nan 8.180 nan 0.000 0.516 138 A N 4.639 127.101 122.820 -0.597 0.000 3.827 138 A HA 0.596 4.917 4.320 0.000 0.000 0.199 138 A C -0.667 176.527 177.584 -0.651 0.000 0.867 138 A CA -0.681 51.107 52.037 -0.414 0.000 0.776 138 A CB 0.923 19.798 19.000 -0.209 0.000 1.446 138 A HN 0.552 nan 8.150 nan 0.000 0.768 139 K N 0.000 120.171 120.400 -0.381 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 56.154 56.287 -0.221 0.000 0.838 139 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543