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 1jl1_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTAGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELMAA DATA SEQUENCE IVALEALKEH AEVILSTDSQ YVRQGITQWI HNWKKRGWKT ADKKPVKNVD DATA SEQUENCE LWQRLDAALG QHQIKWEWVK GHAGHPENER ADELARAAAM NPTLEDTGYQ DATA SEQUENCE VE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.768 176.600 0.279 0.000 0.988 3 K CA 0.000 56.397 56.287 0.184 0.000 0.838 3 K CB 0.000 32.642 32.500 0.236 0.000 1.064 4 Q N 0.782 120.672 119.800 0.149 0.000 2.373 4 Q HA 0.331 4.662 4.340 -0.014 0.000 0.255 4 Q C -0.161 175.948 176.000 0.182 0.000 0.980 4 Q CA -0.348 55.518 55.803 0.105 0.000 0.882 4 Q CB 1.421 30.177 28.738 0.030 0.000 1.249 4 Q HN -0.040 nan 8.270 nan 0.000 0.438 5 V N 2.505 122.454 119.914 0.059 0.000 2.427 5 V HA 0.178 4.290 4.120 -0.014 0.000 0.286 5 V C -0.251 175.798 176.094 -0.075 0.000 1.034 5 V CA -0.465 61.850 62.300 0.024 0.000 0.893 5 V CB 1.445 33.184 31.823 -0.140 0.000 0.982 5 V HN 0.720 nan 8.190 nan 0.000 0.452 6 E N 4.766 124.934 120.200 -0.053 0.000 2.151 6 E HA 0.621 4.962 4.350 -0.014 0.000 0.275 6 E C -1.081 175.354 176.600 -0.276 0.000 0.936 6 E CA -0.386 55.889 56.400 -0.209 0.000 0.777 6 E CB 2.246 31.888 29.700 -0.096 0.000 1.108 6 E HN 0.530 nan 8.360 nan 0.000 0.401 7 I N 3.253 123.524 120.570 -0.498 0.000 2.509 7 I HA 0.401 4.562 4.170 -0.014 0.000 0.293 7 I C -1.077 174.692 176.117 -0.580 0.000 1.020 7 I CA -0.794 60.301 61.300 -0.340 0.000 1.088 7 I CB 1.165 39.013 38.000 -0.254 0.000 1.267 7 I HN 0.418 nan 8.210 nan 0.000 0.430 8 F N 3.099 123.064 119.950 0.025 0.000 2.507 8 F HA 0.540 5.058 4.527 -0.014 0.000 0.328 8 F C 0.224 176.071 175.800 0.079 0.000 1.136 8 F CA -0.670 57.358 58.000 0.047 0.000 0.930 8 F CB 2.239 41.272 39.000 0.054 0.000 1.166 8 F HN 0.317 nan 8.300 nan 0.000 0.436 9 T N 0.170 114.863 114.554 0.232 0.000 2.906 9 T HA 0.964 5.306 4.350 -0.014 0.000 0.295 9 T C -0.866 173.963 174.700 0.216 0.000 1.061 9 T CA -0.897 61.327 62.100 0.207 0.000 1.000 9 T CB 2.103 71.063 68.868 0.153 0.000 1.103 9 T HN 0.962 nan 8.240 nan 0.000 0.486 10 A N 0.549 123.498 122.820 0.214 0.000 2.594 10 A HA 0.969 5.281 4.320 -0.014 0.000 0.295 10 A C -0.256 177.452 177.584 0.207 0.000 1.071 10 A CA -0.534 51.626 52.037 0.205 0.000 0.685 10 A CB 1.516 20.635 19.000 0.198 0.000 1.285 10 A HN 1.525 nan 8.150 nan 0.000 0.405 11 G N -0.555 108.352 108.800 0.178 0.000 2.574 11 G HA2 0.710 4.661 3.960 -0.014 0.000 0.299 11 G HA3 0.710 4.661 3.960 -0.014 0.000 0.299 11 G C -0.938 174.037 174.900 0.124 0.000 1.298 11 G CA -0.081 45.117 45.100 0.163 0.000 0.952 11 G HN 1.409 nan 8.290 nan 0.000 0.477 12 S N -1.399 114.363 115.700 0.103 0.000 2.535 12 S HA 0.808 5.270 4.470 -0.014 0.000 0.272 12 S C -0.860 173.770 174.600 0.049 0.000 1.149 12 S CA 0.125 58.368 58.200 0.073 0.000 0.888 12 S CB 1.503 64.750 63.200 0.077 0.000 1.110 12 S HN 1.881 nan 8.310 nan 0.000 0.463 13 A N 3.095 125.931 122.820 0.026 0.000 2.515 13 A HA 0.717 5.029 4.320 -0.014 0.000 0.298 13 A C -0.392 177.191 177.584 -0.001 0.000 1.059 13 A CA -0.611 51.428 52.037 0.004 0.000 0.698 13 A CB 1.061 20.045 19.000 -0.026 0.000 1.289 13 A HN 0.791 nan 8.150 nan 0.000 0.404 14 L N 1.276 122.495 121.223 -0.007 0.000 2.628 14 L HA 0.421 4.752 4.340 -0.014 0.000 0.229 14 L C 1.040 177.901 176.870 -0.015 0.000 1.137 14 L CA 0.760 55.596 54.840 -0.006 0.000 0.909 14 L CB 0.110 42.167 42.059 -0.003 0.000 1.137 14 L HN 0.887 nan 8.230 nan 0.000 0.470 15 G N -0.924 107.859 108.800 -0.030 0.000 2.606 15 G HA2 0.130 4.081 3.960 -0.014 0.000 0.300 15 G HA3 0.130 4.081 3.960 -0.014 0.000 0.300 15 G C -1.241 173.628 174.900 -0.050 0.000 1.360 15 G CA -0.499 44.581 45.100 -0.034 0.000 0.783 15 G HN -0.030 nan 8.290 nan 0.000 0.484 16 N N 0.624 119.298 118.700 -0.043 0.000 2.599 16 N HA 0.325 5.057 4.740 -0.014 0.000 0.309 16 N C -2.470 173.026 175.510 -0.024 0.000 1.743 16 N CA -0.853 52.174 53.050 -0.039 0.000 0.918 16 N CB 1.053 39.533 38.487 -0.011 0.000 1.339 16 N HN 0.381 nan 8.380 nan 0.000 0.493 17 P HA 0.687 nan 4.420 nan 0.000 0.298 17 P C -0.621 176.585 177.300 -0.157 0.000 1.341 17 P CA -0.355 62.601 63.100 -0.239 0.000 0.988 17 P CB 2.595 33.944 31.700 -0.584 0.000 1.265 18 G N 0.519 109.225 108.800 -0.158 0.000 2.619 18 G HA2 0.547 4.498 3.960 -0.014 0.000 0.305 18 G HA3 0.547 4.498 3.960 -0.014 0.000 0.305 18 G C -3.357 171.501 174.900 -0.071 0.000 1.330 18 G CA -1.169 43.879 45.100 -0.087 0.000 0.789 18 G HN 0.261 nan 8.290 nan 0.000 0.487 19 P HA 0.432 nan 4.420 nan 0.000 0.268 19 P C 0.248 177.553 177.300 0.007 0.000 1.205 19 P CA 0.461 63.559 63.100 -0.004 0.000 0.771 19 P CB 1.336 33.035 31.700 -0.002 0.000 0.858 20 G N 0.604 109.432 108.800 0.047 0.000 2.682 20 G HA2 0.729 4.681 3.960 -0.014 0.000 0.290 20 G HA3 0.729 4.681 3.960 -0.014 0.000 0.290 20 G C -1.280 173.695 174.900 0.125 0.000 1.425 20 G CA -0.639 44.499 45.100 0.063 0.000 0.807 20 G HN 0.674 nan 8.290 nan 0.000 0.482 21 G N -1.653 107.218 108.800 0.119 0.000 2.608 21 G HA2 0.745 4.696 3.960 -0.014 0.000 0.291 21 G HA3 0.745 4.696 3.960 -0.014 0.000 0.291 21 G C -1.673 173.324 174.900 0.162 0.000 1.425 21 G CA -0.424 44.745 45.100 0.115 0.000 0.787 21 G HN 1.465 nan 8.290 nan 0.000 0.484 22 Y N -1.501 118.890 120.300 0.152 0.000 2.570 22 Y HA 0.862 5.404 4.550 -0.014 0.000 0.345 22 Y C 0.078 176.056 175.900 0.131 0.000 1.014 22 Y CA -1.611 56.568 58.100 0.131 0.000 1.063 22 Y CB 1.929 40.467 38.460 0.130 0.000 1.272 22 Y HN 0.884 nan 8.280 nan 0.000 0.477 23 G N 0.439 109.458 108.800 0.364 0.000 2.643 23 G HA2 0.742 4.693 3.960 -0.014 0.000 0.305 23 G HA3 0.742 4.693 3.960 -0.014 0.000 0.305 23 G C -1.914 173.193 174.900 0.345 0.000 1.387 23 G CA -0.709 44.563 45.100 0.287 0.000 0.982 23 G HN 1.145 nan 8.290 nan 0.000 0.501 24 A N 1.880 124.923 122.820 0.373 0.000 2.455 24 A HA 0.822 5.134 4.320 -0.014 0.000 0.300 24 A C -1.043 176.753 177.584 0.354 0.000 1.040 24 A CA -0.536 51.708 52.037 0.345 0.000 0.697 24 A CB 1.262 20.455 19.000 0.321 0.000 1.265 24 A HN 0.679 nan 8.150 nan 0.000 0.407 25 I N 2.083 122.843 120.570 0.317 0.000 2.465 25 I HA 0.458 4.620 4.170 -0.014 0.000 0.291 25 I C -0.811 175.498 176.117 0.319 0.000 1.014 25 I CA -0.490 60.984 61.300 0.290 0.000 1.093 25 I CB 1.900 40.051 38.000 0.251 0.000 1.267 25 I HN 0.625 nan 8.210 nan 0.000 0.431 26 L N 6.954 128.338 121.223 0.269 0.000 2.349 26 L HA 0.587 4.918 4.340 -0.014 0.000 0.278 26 L C -0.655 176.329 176.870 0.190 0.000 0.996 26 L CA -0.476 54.493 54.840 0.215 0.000 0.825 26 L CB 1.275 43.485 42.059 0.253 0.000 1.243 26 L HN 0.615 nan 8.230 nan 0.000 0.412 27 R N 4.391 125.004 120.500 0.188 0.000 2.494 27 R HA 0.435 4.766 4.340 -0.014 0.000 0.305 27 R C -2.173 174.253 176.300 0.210 0.000 0.959 27 R CA -0.498 55.711 56.100 0.181 0.000 0.864 27 R CB 1.657 32.078 30.300 0.202 0.000 1.159 27 R HN 0.702 nan 8.270 nan 0.000 0.446 28 Y N 3.336 123.656 120.300 0.033 0.000 2.441 28 Y HA 0.208 4.750 4.550 -0.014 0.000 0.334 28 Y C -0.430 175.478 175.900 0.014 0.000 1.061 28 Y CA -0.848 57.261 58.100 0.015 0.000 1.032 28 Y CB 1.287 39.752 38.460 0.008 0.000 1.266 28 Y HN 0.840 nan 8.280 nan 0.000 0.441 29 R N 4.233 124.367 120.500 -0.610 0.000 3.301 29 R HA -0.203 4.128 4.340 -0.014 0.000 0.249 29 R C 0.890 177.061 176.300 -0.215 0.000 0.964 29 R CA 1.609 57.407 56.100 -0.503 0.000 0.653 29 R CB -1.510 28.348 30.300 -0.736 0.000 1.043 29 R HN 1.668 nan 8.270 nan 0.000 0.454 30 G N -1.562 107.169 108.800 -0.114 0.000 2.304 30 G HA2 -0.369 3.582 3.960 -0.014 0.000 0.252 30 G HA3 -0.369 3.582 3.960 -0.014 0.000 0.252 30 G C 0.200 175.090 174.900 -0.018 0.000 1.014 30 G CA 0.484 45.554 45.100 -0.051 0.000 0.619 30 G HN 0.446 nan 8.290 nan 0.000 0.525 31 R N 1.047 121.543 120.500 -0.007 0.000 2.573 31 R HA 0.681 5.013 4.340 -0.014 0.000 0.272 31 R C -0.119 176.213 176.300 0.054 0.000 1.009 31 R CA -0.360 55.752 56.100 0.019 0.000 1.059 31 R CB 0.964 31.277 30.300 0.021 0.000 1.112 31 R HN 0.531 nan 8.270 nan 0.000 0.517 32 E N 1.193 121.416 120.200 0.039 0.000 2.288 32 E HA 0.328 4.669 4.350 -0.014 0.000 0.268 32 E C -0.846 175.762 176.600 0.013 0.000 0.885 32 E CA -0.822 55.608 56.400 0.049 0.000 0.767 32 E CB 2.662 32.383 29.700 0.035 0.000 1.220 32 E HN 0.382 nan 8.360 nan 0.000 0.427 33 K N 0.278 120.683 120.400 0.009 0.000 2.371 33 K HA 0.653 4.965 4.320 -0.014 0.000 0.251 33 K C -1.010 175.482 176.600 -0.182 0.000 0.934 33 K CA -0.806 55.409 56.287 -0.120 0.000 0.798 33 K CB 2.084 34.500 32.500 -0.140 0.000 1.204 33 K HN 0.223 nan 8.250 nan 0.000 0.427 34 T N 2.007 116.339 114.554 -0.371 0.000 2.876 34 T HA 0.600 4.941 4.350 -0.014 0.000 0.289 34 T C -1.215 173.168 174.700 -0.527 0.000 1.014 34 T CA -0.602 61.345 62.100 -0.256 0.000 0.986 34 T CB 0.438 69.241 68.868 -0.109 0.000 1.021 34 T HN 0.427 nan 8.240 nan 0.000 0.458 35 F N 1.014 121.036 119.950 0.120 0.000 2.556 35 F HA 0.729 5.248 4.527 -0.013 0.000 0.314 35 F C 0.376 176.287 175.800 0.186 0.000 1.106 35 F CA -0.786 57.319 58.000 0.175 0.000 0.911 35 F CB 2.329 41.482 39.000 0.255 0.000 1.190 35 F HN 0.508 nan 8.300 nan 0.000 0.448 36 S N 1.924 117.735 115.700 0.184 0.000 2.548 36 S HA 0.886 5.348 4.470 -0.014 0.000 0.278 36 S C -1.642 172.717 174.600 -0.403 0.000 1.150 36 S CA -0.264 57.824 58.200 -0.187 0.000 0.907 36 S CB 1.302 64.453 63.200 -0.080 0.000 1.108 36 S HN 1.183 nan 8.310 nan 0.000 0.459 37 A N 2.465 124.757 122.820 -0.880 0.000 2.594 37 A HA 0.903 5.215 4.320 -0.014 0.000 0.295 37 A C -0.197 177.131 177.584 -0.426 0.000 1.071 37 A CA -0.276 51.444 52.037 -0.527 0.000 0.685 37 A CB 1.325 20.122 19.000 -0.338 0.000 1.285 37 A HN 1.340 nan 8.150 nan 0.000 0.405 38 G N -0.275 108.344 108.800 -0.302 0.000 2.448 38 G HA2 0.628 4.580 3.960 -0.014 0.000 0.324 38 G HA3 0.628 4.580 3.960 -0.014 0.000 0.324 38 G C -1.598 173.127 174.900 -0.291 0.000 1.203 38 G CA -0.376 44.636 45.100 -0.145 0.000 0.954 38 G HN 0.497 nan 8.290 nan 0.000 0.480 39 Y N 0.013 120.301 120.300 -0.020 0.000 2.446 39 Y HA 0.355 4.897 4.550 -0.014 0.000 0.345 39 Y C 1.739 177.625 175.900 -0.023 0.000 0.984 39 Y CA -0.412 57.685 58.100 -0.005 0.000 1.058 39 Y CB 2.552 41.023 38.460 0.017 0.000 1.220 39 Y HN 0.665 nan 8.280 nan 0.000 0.455 40 T N -1.205 113.408 114.554 0.098 0.000 2.951 40 T HA -0.014 4.328 4.350 -0.014 0.000 0.268 40 T C 0.651 175.362 174.700 0.018 0.000 1.073 40 T CA 0.705 62.829 62.100 0.041 0.000 1.134 40 T CB 0.104 68.986 68.868 0.023 0.000 0.884 40 T HN 0.542 nan 8.240 nan 0.000 0.479 41 R N 0.185 120.692 120.500 0.012 0.000 2.569 41 R HA 0.510 4.842 4.340 -0.014 0.000 0.293 41 R C -1.370 174.787 176.300 -0.238 0.000 1.186 41 R CA -0.190 55.849 56.100 -0.101 0.000 0.956 41 R CB 1.673 31.939 30.300 -0.057 0.000 1.196 41 R HN 0.226 nan 8.270 nan 0.000 0.444 42 T N 0.696 115.053 114.554 -0.330 0.000 2.637 42 T HA 0.502 4.844 4.350 -0.014 0.000 0.303 42 T C -1.330 173.151 174.700 -0.365 0.000 1.288 42 T CA -0.126 61.738 62.100 -0.394 0.000 1.040 42 T CB 1.531 70.297 68.868 -0.170 0.000 1.644 42 T HN 0.605 nan 8.240 nan 0.000 0.480 43 T N -0.332 114.088 114.554 -0.224 0.000 2.901 43 T HA 0.442 4.784 4.350 -0.014 0.000 0.293 43 T C 0.860 175.508 174.700 -0.087 0.000 1.084 43 T CA -0.517 61.500 62.100 -0.139 0.000 1.008 43 T CB 1.605 70.422 68.868 -0.084 0.000 1.170 43 T HN 0.561 nan 8.240 nan 0.000 0.509 44 N N 1.257 119.918 118.700 -0.065 0.000 2.061 44 N HA -0.165 4.566 4.740 -0.014 0.000 0.193 44 N C 1.567 177.046 175.510 -0.050 0.000 1.030 44 N CA 2.310 55.339 53.050 -0.034 0.000 0.856 44 N CB -0.503 37.971 38.487 -0.020 0.000 1.023 44 N HN 0.711 nan 8.380 nan 0.000 0.424 45 N N -0.672 117.942 118.700 -0.143 0.000 2.166 45 N HA -0.072 4.660 4.740 -0.014 0.000 0.186 45 N C 1.655 177.101 175.510 -0.105 0.000 1.019 45 N CA 0.663 53.556 53.050 -0.261 0.000 0.856 45 N CB -0.022 37.963 38.487 -0.837 0.000 0.993 45 N HN 0.264 nan 8.380 nan 0.000 0.426 46 R N 0.140 120.583 120.500 -0.094 0.000 2.092 46 R HA 0.040 4.372 4.340 -0.014 0.000 0.231 46 R C 1.942 178.192 176.300 -0.083 0.000 1.119 46 R CA 0.933 56.987 56.100 -0.077 0.000 0.970 46 R CB -0.033 30.226 30.300 -0.069 0.000 0.864 46 R HN 0.243 nan 8.270 nan 0.000 0.440 47 M N 0.440 120.014 119.600 -0.044 0.000 2.254 47 M HA -0.089 4.383 4.480 -0.014 0.000 0.265 47 M C 1.723 178.062 176.300 0.065 0.000 1.066 47 M CA 1.517 56.834 55.300 0.029 0.000 1.123 47 M CB -0.558 32.091 32.600 0.082 0.000 1.388 47 M HN 0.151 nan 8.290 nan 0.000 0.425 48 E N 0.012 120.251 120.200 0.066 0.000 2.077 48 E HA -0.191 4.150 4.350 -0.014 0.000 0.193 48 E C 1.984 178.619 176.600 0.059 0.000 0.989 48 E CA 0.870 57.333 56.400 0.106 0.000 0.800 48 E CB -0.050 29.742 29.700 0.155 0.000 0.746 48 E HN 0.193 nan 8.360 nan 0.000 0.452 49 L N 0.345 121.559 121.223 -0.015 0.000 2.027 49 L HA -0.147 4.184 4.340 -0.014 0.000 0.206 49 L C 2.385 179.173 176.870 -0.137 0.000 1.074 49 L CA 1.565 56.323 54.840 -0.136 0.000 0.745 49 L CB -0.680 41.203 42.059 -0.293 0.000 0.898 49 L HN 0.201 nan 8.230 nan 0.000 0.433 50 M N -0.645 118.860 119.600 -0.160 0.000 2.149 50 M HA -0.159 4.312 4.480 -0.014 0.000 0.261 50 M C 2.190 178.235 176.300 -0.425 0.000 1.064 50 M CA 1.920 57.059 55.300 -0.268 0.000 1.102 50 M CB -0.598 31.855 32.600 -0.246 0.000 1.369 50 M HN 0.221 nan 8.290 nan 0.000 0.408 51 A N -0.485 122.174 122.820 -0.268 0.000 1.908 51 A HA -0.015 4.297 4.320 -0.014 0.000 0.218 51 A C 2.354 179.846 177.584 -0.154 0.000 1.181 51 A CA 2.172 54.077 52.037 -0.219 0.000 0.627 51 A CB -1.406 17.647 19.000 0.088 0.000 0.818 51 A HN 0.623 nan 8.150 nan 0.000 0.445 52 A N -0.243 122.543 122.820 -0.057 0.000 1.898 52 A HA -0.022 4.289 4.320 -0.014 0.000 0.216 52 A C 2.122 179.661 177.584 -0.076 0.000 1.181 52 A CA 1.390 53.425 52.037 -0.003 0.000 0.620 52 A CB -0.580 18.514 19.000 0.157 0.000 0.819 52 A HN 0.487 nan 8.150 nan 0.000 0.442 53 I N -0.454 120.049 120.570 -0.112 0.000 2.127 53 I HA -0.242 3.920 4.170 -0.014 0.000 0.241 53 I C 2.370 178.369 176.117 -0.196 0.000 1.075 53 I CA 1.365 62.592 61.300 -0.122 0.000 1.334 53 I CB -0.354 37.567 38.000 -0.133 0.000 1.040 53 I HN 0.156 nan 8.210 nan 0.000 0.405 54 V N 0.895 120.621 119.914 -0.313 0.000 2.343 54 V HA -0.289 3.822 4.120 -0.014 0.000 0.247 54 V C 2.666 178.456 176.094 -0.506 0.000 1.051 54 V CA 1.968 64.033 62.300 -0.393 0.000 1.036 54 V CB -0.990 30.530 31.823 -0.505 0.000 0.654 54 V HN 0.504 nan 8.190 nan 0.000 0.451 55 A N -0.273 122.297 122.820 -0.418 0.000 1.877 55 A HA -0.152 4.160 4.320 -0.014 0.000 0.216 55 A C 2.210 179.605 177.584 -0.315 0.000 1.186 55 A CA 1.799 53.596 52.037 -0.400 0.000 0.620 55 A CB -0.526 18.368 19.000 -0.177 0.000 0.822 55 A HN 0.494 nan 8.150 nan 0.000 0.443 56 L N -0.822 120.264 121.223 -0.230 0.000 2.093 56 L HA -0.164 4.168 4.340 -0.014 0.000 0.208 56 L C 2.480 179.275 176.870 -0.125 0.000 1.085 56 L CA 1.418 56.148 54.840 -0.183 0.000 0.755 56 L CB -0.534 41.468 42.059 -0.095 0.000 0.904 56 L HN 0.454 nan 8.230 nan 0.000 0.435 57 E N 0.093 120.213 120.200 -0.134 0.000 2.268 57 E HA -0.168 4.173 4.350 -0.014 0.000 0.195 57 E C 2.111 178.647 176.600 -0.106 0.000 0.995 57 E CA 0.819 57.166 56.400 -0.088 0.000 0.836 57 E CB -0.054 29.589 29.700 -0.094 0.000 0.763 57 E HN 0.485 nan 8.360 nan 0.000 0.491 58 A N 0.820 123.519 122.820 -0.202 0.000 2.168 58 A HA 0.001 4.312 4.320 -0.014 0.000 0.215 58 A C 1.022 178.571 177.584 -0.058 0.000 1.152 58 A CA 0.196 52.149 52.037 -0.141 0.000 0.716 58 A CB -0.189 18.652 19.000 -0.264 0.000 0.794 58 A HN 0.082 nan 8.150 nan 0.000 0.465 59 L N 0.187 121.358 121.223 -0.086 0.000 2.361 59 L HA 0.159 4.491 4.340 -0.014 0.000 0.278 59 L C 1.318 178.192 176.870 0.007 0.000 1.113 59 L CA -0.150 54.644 54.840 -0.077 0.000 0.849 59 L CB 0.799 42.738 42.059 -0.200 0.000 1.155 59 L HN 0.237 nan 8.230 nan 0.000 0.452 60 K N 2.241 122.628 120.400 -0.022 0.000 2.367 60 K HA 0.191 4.502 4.320 -0.014 0.000 0.194 60 K C -0.039 176.523 176.600 -0.063 0.000 1.027 60 K CA 0.310 56.582 56.287 -0.024 0.000 1.075 60 K CB 0.587 33.073 32.500 -0.023 0.000 0.845 60 K HN 0.629 nan 8.250 nan 0.000 0.529 61 E N -0.529 119.634 120.200 -0.061 0.000 2.340 61 E HA 0.184 4.526 4.350 -0.014 0.000 0.273 61 E C -1.426 175.176 176.600 0.003 0.000 0.891 61 E CA -0.762 55.558 56.400 -0.133 0.000 0.757 61 E CB 1.573 31.202 29.700 -0.118 0.000 1.231 61 E HN 0.249 nan 8.360 nan 0.000 0.439 62 H N 0.528 119.620 119.070 0.037 0.000 3.034 62 H HA 0.327 4.874 4.556 -0.014 0.000 0.324 62 H C -0.271 175.134 175.328 0.128 0.000 1.015 62 H CA -0.119 55.956 56.048 0.045 0.000 1.429 62 H CB 0.652 30.379 29.762 -0.059 0.000 1.429 62 H HN 0.409 nan 8.280 nan 0.000 0.585 63 A N 2.841 125.931 122.820 0.450 0.000 2.532 63 A HA 0.378 4.689 4.320 -0.014 0.000 0.290 63 A C -0.777 176.861 177.584 0.089 0.000 1.143 63 A CA -0.967 51.150 52.037 0.133 0.000 0.728 63 A CB 1.413 20.363 19.000 -0.083 0.000 1.317 63 A HN 0.786 nan 8.150 nan 0.000 0.414 64 E N 0.439 120.645 120.200 0.010 0.000 2.130 64 E HA 0.483 4.824 4.350 -0.014 0.000 0.284 64 E C -1.182 175.364 176.600 -0.089 0.000 1.018 64 E CA -0.312 56.074 56.400 -0.024 0.000 0.817 64 E CB 1.544 31.241 29.700 -0.006 0.000 1.078 64 E HN 0.337 nan 8.360 nan 0.000 0.396 65 V N 4.681 124.502 119.914 -0.155 0.000 2.604 65 V HA 0.341 4.452 4.120 -0.014 0.000 0.305 65 V C -0.305 175.614 176.094 -0.292 0.000 1.043 65 V CA -0.891 61.259 62.300 -0.249 0.000 0.888 65 V CB 1.850 33.462 31.823 -0.352 0.000 0.995 65 V HN 0.592 nan 8.190 nan 0.000 0.429 66 I N 5.285 125.673 120.570 -0.304 0.000 2.359 66 I HA 0.415 4.577 4.170 -0.014 0.000 0.284 66 I C -0.430 175.410 176.117 -0.462 0.000 1.018 66 I CA -0.218 60.879 61.300 -0.339 0.000 1.173 66 I CB 1.391 39.244 38.000 -0.245 0.000 1.326 66 I HN 0.456 nan 8.210 nan 0.000 0.462 67 L N 5.541 126.425 121.223 -0.565 0.000 2.276 67 L HA 0.382 4.714 4.340 -0.014 0.000 0.286 67 L C 0.183 176.804 176.870 -0.415 0.000 1.024 67 L CA -0.099 54.395 54.840 -0.578 0.000 0.826 67 L CB 1.301 42.842 42.059 -0.864 0.000 1.211 67 L HN 0.574 nan 8.230 nan 0.000 0.422 68 S N 3.369 118.856 115.700 -0.356 0.000 2.429 68 S HA 0.613 5.074 4.470 -0.014 0.000 0.302 68 S C -0.435 174.191 174.600 0.044 0.000 1.115 68 S CA -0.221 57.884 58.200 -0.158 0.000 1.095 68 S CB 1.017 64.139 63.200 -0.130 0.000 0.987 68 S HN 0.721 nan 8.310 nan 0.000 0.474 69 T N 2.161 116.799 114.554 0.141 0.000 2.923 69 T HA 0.357 4.699 4.350 -0.014 0.000 0.311 69 T C -0.584 174.282 174.700 0.276 0.000 1.183 69 T CA -0.631 61.617 62.100 0.246 0.000 1.020 69 T CB 1.333 70.397 68.868 0.326 0.000 1.165 69 T HN 0.704 nan 8.240 nan 0.000 0.482 70 D N 1.512 122.050 120.400 0.229 0.000 2.340 70 D HA 0.145 4.776 4.640 -0.014 0.000 0.217 70 D C 0.635 177.043 176.300 0.180 0.000 1.081 70 D CA -0.154 53.958 54.000 0.186 0.000 0.842 70 D CB 0.106 40.990 40.800 0.140 0.000 0.934 70 D HN 0.269 nan 8.370 nan 0.000 0.511 71 S N 0.570 116.403 115.700 0.223 0.000 2.465 71 S HA 0.023 4.484 4.470 -0.014 0.000 0.280 71 S C 1.115 175.783 174.600 0.112 0.000 1.232 71 S CA -0.396 57.915 58.200 0.186 0.000 1.066 71 S CB 1.126 64.462 63.200 0.227 0.000 0.929 71 S HN 0.140 nan 8.310 nan 0.000 0.494 72 Q N 5.462 125.304 119.800 0.069 0.000 2.119 72 Q HA -0.149 4.182 4.340 -0.014 0.000 0.201 72 Q C 1.438 177.416 176.000 -0.037 0.000 0.972 72 Q CA 2.034 57.816 55.803 -0.035 0.000 0.847 72 Q CB -0.615 28.127 28.738 0.008 0.000 0.903 72 Q HN 0.943 nan 8.270 nan 0.000 0.433 73 Y N -0.331 119.969 120.300 0.000 0.000 2.145 73 Y HA -0.174 4.366 4.550 -0.016 0.000 0.286 73 Y C 1.934 177.912 175.900 0.131 0.000 1.145 73 Y CA 1.806 59.979 58.100 0.121 0.000 1.148 73 Y CB -0.371 38.220 38.460 0.218 0.000 0.981 73 Y HN 0.016 nan 8.280 nan 0.000 0.507 74 V N 1.027 120.997 119.914 0.094 0.000 2.343 74 V HA -0.306 3.805 4.120 -0.014 0.000 0.247 74 V C 2.537 178.433 176.094 -0.330 0.000 1.051 74 V CA 2.272 64.594 62.300 0.036 0.000 1.036 74 V CB -0.798 31.124 31.823 0.165 0.000 0.654 74 V HN 0.371 nan 8.190 nan 0.000 0.451 75 R N -0.066 120.023 120.500 -0.684 0.000 2.083 75 R HA -0.214 4.117 4.340 -0.014 0.000 0.237 75 R C 2.376 178.008 176.300 -1.114 0.000 1.137 75 R CA 1.985 57.139 56.100 -1.578 0.000 0.951 75 R CB -0.261 29.096 30.300 -1.572 0.000 0.851 75 R HN 0.589 nan 8.270 nan 0.000 0.434 76 Q N -0.749 118.488 119.800 -0.939 0.000 2.124 76 Q HA -0.089 4.243 4.340 -0.014 0.000 0.202 76 Q C 2.110 177.203 176.000 -1.511 0.000 0.977 76 Q CA 1.371 56.375 55.803 -1.332 0.000 0.850 76 Q CB -0.164 27.564 28.738 -1.682 0.000 0.901 76 Q HN 0.589 nan 8.270 nan 0.000 0.429 77 G N 1.413 109.600 108.800 -1.021 0.000 2.433 77 G HA2 -0.226 3.725 3.960 -0.014 0.000 0.216 77 G HA3 -0.226 3.725 3.960 -0.014 0.000 0.216 77 G C 1.411 175.869 174.900 -0.738 0.000 1.186 77 G CA 0.572 45.107 45.100 -0.942 0.000 0.779 77 G HN 0.152 nan 8.290 nan 0.000 0.543 78 I N 1.846 122.123 120.570 -0.487 0.000 2.202 78 I HA -0.115 4.046 4.170 -0.014 0.000 0.242 78 I C 3.046 178.956 176.117 -0.345 0.000 1.091 78 I CA 2.105 63.188 61.300 -0.362 0.000 1.368 78 I CB -1.365 36.332 38.000 -0.506 0.000 1.058 78 I HN 0.406 nan 8.210 nan 0.000 0.410 79 T N -2.838 111.433 114.554 -0.473 0.000 3.057 79 T HA 0.061 4.402 4.350 -0.014 0.000 0.254 79 T C 1.563 176.072 174.700 -0.319 0.000 1.094 79 T CA 0.391 62.293 62.100 -0.330 0.000 1.088 79 T CB 0.310 68.954 68.868 -0.372 0.000 0.934 79 T HN 0.365 nan 8.240 nan 0.000 0.497 80 Q N -1.486 117.964 119.800 -0.584 0.000 2.534 80 Q HA 0.264 4.595 4.340 -0.014 0.000 0.252 80 Q C 1.348 176.941 176.000 -0.679 0.000 0.850 80 Q CA -0.105 55.345 55.803 -0.588 0.000 0.974 80 Q CB 0.504 28.738 28.738 -0.839 0.000 1.205 80 Q HN 0.458 nan 8.270 nan 0.000 0.593 81 W N 0.307 121.027 121.300 -0.966 0.000 2.699 81 W HA 0.295 4.950 4.660 -0.009 0.000 0.265 81 W C 1.815 177.313 176.519 -1.701 0.000 1.210 81 W CA -0.516 55.928 57.345 -1.502 0.000 1.414 81 W CB -0.539 27.708 29.460 -2.022 0.000 1.043 81 W HN 0.072 nan 8.180 nan 0.000 0.599 82 I N 1.599 121.548 120.570 -1.036 0.000 2.208 82 I HA -0.359 3.803 4.170 -0.014 0.000 0.245 82 I C 2.905 178.731 176.117 -0.485 0.000 1.097 82 I CA 2.152 63.062 61.300 -0.649 0.000 1.363 82 I CB -0.355 37.489 38.000 -0.260 0.000 1.051 82 I HN -0.030 nan 8.210 nan 0.000 0.413 83 H N 0.032 118.904 119.070 -0.330 0.000 2.389 83 H HA -0.087 4.461 4.556 -0.013 0.000 0.299 83 H C 1.488 176.664 175.328 -0.253 0.000 1.081 83 H CA 1.340 57.251 56.048 -0.229 0.000 1.345 83 H CB -0.939 28.724 29.762 -0.165 0.000 1.393 83 H HN 0.414 nan 8.280 nan 0.000 0.520 84 N N 0.498 118.825 118.700 -0.621 0.000 2.216 84 N HA -0.116 4.615 4.740 -0.014 0.000 0.183 84 N C 1.753 177.084 175.510 -0.299 0.000 1.017 84 N CA 0.755 53.567 53.050 -0.396 0.000 0.861 84 N CB -0.328 37.895 38.487 -0.439 0.000 0.986 84 N HN 0.397 nan 8.380 nan 0.000 0.428 85 W N 2.198 123.161 121.300 -0.562 0.000 2.338 85 W HA -0.025 4.632 4.660 -0.005 0.000 0.304 85 W C 2.123 178.087 176.519 -0.925 0.000 1.212 85 W CA 0.608 57.505 57.345 -0.746 0.000 1.264 85 W CB -0.718 28.120 29.460 -1.038 0.000 1.142 85 W HN 0.152 nan 8.180 nan 0.000 0.512 86 K N 0.258 120.247 120.400 -0.684 0.000 2.097 86 K HA -0.165 4.146 4.320 -0.014 0.000 0.206 86 K C 1.949 178.427 176.600 -0.203 0.000 1.049 86 K CA 1.466 57.457 56.287 -0.492 0.000 0.933 86 K CB -0.318 32.067 32.500 -0.193 0.000 0.717 86 K HN 0.064 nan 8.250 nan 0.000 0.442 87 K N 0.496 120.806 120.400 -0.151 0.000 2.097 87 K HA -0.093 4.219 4.320 -0.014 0.000 0.206 87 K C 1.674 178.237 176.600 -0.062 0.000 1.049 87 K CA 1.075 57.318 56.287 -0.074 0.000 0.933 87 K CB 0.038 32.500 32.500 -0.062 0.000 0.717 87 K HN 0.075 nan 8.250 nan 0.000 0.442 88 R N -0.068 120.379 120.500 -0.087 0.000 2.356 88 R HA 0.067 4.399 4.340 -0.014 0.000 0.234 88 R C 0.475 176.759 176.300 -0.027 0.000 0.929 88 R CA 0.472 56.542 56.100 -0.050 0.000 1.084 88 R CB 0.539 30.814 30.300 -0.042 0.000 1.105 88 R HN 0.345 nan 8.270 nan 0.000 0.515 89 G N 1.057 109.846 108.800 -0.018 0.000 2.221 89 G HA2 -0.269 3.682 3.960 -0.014 0.000 0.265 89 G HA3 -0.269 3.682 3.960 -0.014 0.000 0.265 89 G C -0.278 174.751 174.900 0.215 0.000 1.041 89 G CA 0.207 45.369 45.100 0.103 0.000 0.807 89 G HN 0.588 nan 8.290 nan 0.000 0.502 90 W N -1.914 119.376 121.300 -0.017 0.000 5.121 90 W HA -0.178 4.470 4.660 -0.020 0.000 0.372 90 W C 0.767 177.176 176.519 -0.183 0.000 1.394 90 W CA 1.241 58.520 57.345 -0.111 0.000 0.885 90 W CB -1.517 27.891 29.460 -0.085 0.000 2.520 90 W HN 0.544 nan 8.180 nan 0.000 1.455 91 K N -0.599 119.794 120.400 -0.012 0.000 2.426 91 K HA 0.556 4.867 4.320 -0.014 0.000 0.251 91 K C 0.693 177.245 176.600 -0.079 0.000 0.941 91 K CA -0.450 55.805 56.287 -0.052 0.000 0.808 91 K CB 1.955 34.447 32.500 -0.014 0.000 1.265 91 K HN -0.108 nan 8.250 nan 0.000 0.432 92 T N -1.444 113.053 114.554 -0.094 0.000 2.771 92 T HA 0.238 4.580 4.350 -0.014 0.000 0.290 92 T C 1.422 176.095 174.700 -0.045 0.000 1.005 92 T CA -0.256 61.802 62.100 -0.069 0.000 0.944 92 T CB 0.859 69.676 68.868 -0.085 0.000 1.147 92 T HN 0.583 nan 8.240 nan 0.000 0.534 93 A N 0.855 123.651 122.820 -0.039 0.000 1.972 93 A HA -0.084 4.227 4.320 -0.014 0.000 0.219 93 A C 1.738 179.304 177.584 -0.030 0.000 1.169 93 A CA 1.717 53.734 52.037 -0.032 0.000 0.635 93 A CB -1.153 17.828 19.000 -0.031 0.000 0.810 93 A HN 0.943 nan 8.150 nan 0.000 0.446 94 D N -2.001 118.378 120.400 -0.034 0.000 2.336 94 D HA 0.026 4.658 4.640 -0.014 0.000 0.229 94 D C 0.455 176.737 176.300 -0.030 0.000 1.061 94 D CA 0.275 54.257 54.000 -0.030 0.000 0.875 94 D CB -0.031 40.750 40.800 -0.032 0.000 0.904 94 D HN 0.173 nan 8.370 nan 0.000 0.525 95 K N -0.783 119.599 120.400 -0.031 0.000 3.341 95 K HA -0.179 4.133 4.320 -0.014 0.000 0.305 95 K C -0.369 176.212 176.600 -0.032 0.000 1.270 95 K CA 0.556 56.827 56.287 -0.027 0.000 0.897 95 K CB -1.854 30.634 32.500 -0.019 0.000 1.264 95 K HN 0.440 nan 8.250 nan 0.000 0.468 96 K N 0.894 121.268 120.400 -0.044 0.000 2.144 96 K HA 0.284 4.596 4.320 -0.014 0.000 0.270 96 K C -2.405 174.157 176.600 -0.064 0.000 1.005 96 K CA -1.955 54.302 56.287 -0.051 0.000 0.932 96 K CB 0.708 33.174 32.500 -0.057 0.000 1.021 96 K HN -0.212 nan 8.250 nan 0.000 0.462 97 P HA -0.074 nan 4.420 nan 0.000 0.266 97 P C -0.488 176.738 177.300 -0.123 0.000 1.195 97 P CA -0.173 62.887 63.100 -0.067 0.000 0.768 97 P CB 0.406 32.070 31.700 -0.060 0.000 0.838 98 V N 3.603 123.401 119.914 -0.193 0.000 2.788 98 V HA -0.094 4.017 4.120 -0.014 0.000 0.307 98 V C 1.164 177.130 176.094 -0.213 0.000 1.069 98 V CA 0.230 62.298 62.300 -0.385 0.000 1.173 98 V CB -0.164 31.155 31.823 -0.840 0.000 0.925 98 V HN 0.524 nan 8.190 nan 0.000 0.492 99 K N 4.995 125.297 120.400 -0.163 0.000 2.484 99 K HA -0.023 4.288 4.320 -0.014 0.000 0.280 99 K C 0.664 177.349 176.600 0.142 0.000 1.013 99 K CA 0.164 56.449 56.287 -0.003 0.000 1.029 99 K CB -0.066 32.466 32.500 0.054 0.000 0.902 99 K HN 0.824 nan 8.250 nan 0.000 0.481 100 N N 1.839 120.607 118.700 0.114 0.000 2.747 100 N HA -0.203 4.529 4.740 -0.014 0.000 0.249 100 N C 0.658 176.281 175.510 0.189 0.000 1.107 100 N CA 0.863 53.999 53.050 0.144 0.000 0.707 100 N CB -1.662 36.950 38.487 0.207 0.000 1.054 100 N HN 0.451 nan 8.380 nan 0.000 0.555 101 V N 1.085 121.054 119.914 0.091 0.000 2.469 101 V HA -0.285 3.826 4.120 -0.014 0.000 0.251 101 V C 2.213 178.251 176.094 -0.093 0.000 1.064 101 V CA 2.776 65.081 62.300 0.008 0.000 1.066 101 V CB -0.112 31.649 31.823 -0.102 0.000 0.667 101 V HN 0.505 nan 8.190 nan 0.000 0.461 102 D N -0.145 120.208 120.400 -0.078 0.000 2.104 102 D HA -0.255 4.377 4.640 -0.014 0.000 0.194 102 D C 2.010 178.261 176.300 -0.081 0.000 0.994 102 D CA 2.145 56.087 54.000 -0.095 0.000 0.830 102 D CB -0.678 40.081 40.800 -0.069 0.000 0.959 102 D HN 0.517 nan 8.370 nan 0.000 0.452 103 L N -1.557 119.623 121.223 -0.071 0.000 2.131 103 L HA 0.038 4.370 4.340 -0.014 0.000 0.206 103 L C 2.721 179.543 176.870 -0.080 0.000 1.087 103 L CA 0.557 55.327 54.840 -0.116 0.000 0.767 103 L CB -0.516 41.429 42.059 -0.191 0.000 0.917 103 L HN 0.040 nan 8.230 nan 0.000 0.441 104 W N 0.720 122.046 121.300 0.042 0.000 2.358 104 W HA -0.190 4.460 4.660 -0.018 0.000 0.303 104 W C 2.758 179.290 176.519 0.022 0.000 1.208 104 W CA 0.764 58.191 57.345 0.137 0.000 1.274 104 W CB -0.127 29.538 29.460 0.342 0.000 1.138 104 W HN 0.161 nan 8.180 nan 0.000 0.515 105 Q N -0.156 119.624 119.800 -0.033 0.000 2.119 105 Q HA -0.181 4.150 4.340 -0.014 0.000 0.201 105 Q C 2.237 178.225 176.000 -0.020 0.000 0.972 105 Q CA 1.252 56.946 55.803 -0.182 0.000 0.847 105 Q CB -0.380 28.078 28.738 -0.467 0.000 0.903 105 Q HN 0.311 nan 8.270 nan 0.000 0.433 106 R N 0.588 121.076 120.500 -0.020 0.000 2.092 106 R HA -0.152 4.180 4.340 -0.014 0.000 0.231 106 R C 2.193 178.519 176.300 0.044 0.000 1.119 106 R CA 0.833 56.931 56.100 -0.004 0.000 0.970 106 R CB -0.146 30.134 30.300 -0.033 0.000 0.864 106 R HN 0.199 nan 8.270 nan 0.000 0.440 107 L N 1.227 122.499 121.223 0.082 0.000 2.056 107 L HA -0.135 4.196 4.340 -0.014 0.000 0.207 107 L C 1.628 178.628 176.870 0.217 0.000 1.078 107 L CA 2.168 57.093 54.840 0.142 0.000 0.749 107 L CB -0.684 41.476 42.059 0.169 0.000 0.901 107 L HN 0.163 nan 8.230 nan 0.000 0.433 108 D N -0.673 119.884 120.400 0.262 0.000 2.144 108 D HA -0.166 4.466 4.640 -0.014 0.000 0.199 108 D C 2.113 178.520 176.300 0.178 0.000 0.984 108 D CA 1.336 55.498 54.000 0.270 0.000 0.834 108 D CB 0.032 41.034 40.800 0.337 0.000 0.955 108 D HN 0.468 nan 8.370 nan 0.000 0.465 109 A N 0.292 123.184 122.820 0.120 0.000 1.930 109 A HA 0.092 4.404 4.320 -0.014 0.000 0.217 109 A C 2.316 179.948 177.584 0.081 0.000 1.175 109 A CA 1.821 53.906 52.037 0.079 0.000 0.627 109 A CB -0.884 18.143 19.000 0.044 0.000 0.815 109 A HN 0.281 nan 8.150 nan 0.000 0.443 110 A N -0.126 122.748 122.820 0.090 0.000 2.070 110 A HA 0.016 4.328 4.320 -0.014 0.000 0.220 110 A C 2.028 179.705 177.584 0.155 0.000 1.159 110 A CA 1.246 53.339 52.037 0.093 0.000 0.656 110 A CB -0.606 18.427 19.000 0.055 0.000 0.800 110 A HN 0.495 nan 8.150 nan 0.000 0.453 111 L N -1.123 120.205 121.223 0.174 0.000 2.127 111 L HA -0.035 4.296 4.340 -0.014 0.000 0.211 111 L C 2.121 179.076 176.870 0.141 0.000 1.089 111 L CA 0.581 55.544 54.840 0.204 0.000 0.757 111 L CB -1.456 40.735 42.059 0.221 0.000 0.899 111 L HN 0.617 nan 8.230 nan 0.000 0.434 112 G N 0.293 109.118 108.800 0.041 0.000 2.634 112 G HA2 -0.402 3.549 3.960 -0.014 0.000 0.309 112 G HA3 -0.402 3.549 3.960 -0.014 0.000 0.309 112 G C 0.460 175.239 174.900 -0.203 0.000 1.265 112 G CA 0.721 45.751 45.100 -0.117 0.000 0.998 112 G HN 0.468 nan 8.290 nan 0.000 0.551 113 Q N 0.669 120.206 119.800 -0.438 0.000 2.188 113 Q HA 0.164 4.496 4.340 -0.014 0.000 0.212 113 Q C 0.101 175.894 176.000 -0.345 0.000 0.846 113 Q CA -0.285 55.256 55.803 -0.437 0.000 0.989 113 Q CB 0.462 28.721 28.738 -0.799 0.000 1.114 113 Q HN 0.640 nan 8.270 nan 0.000 0.488 114 H N 1.356 120.387 119.070 -0.066 0.000 2.790 114 H HA 0.099 4.646 4.556 -0.014 0.000 0.358 114 H C -0.039 175.249 175.328 -0.066 0.000 1.103 114 H CA 0.467 56.481 56.048 -0.056 0.000 1.426 114 H CB 0.505 30.225 29.762 -0.070 0.000 1.424 114 H HN 0.156 nan 8.280 nan 0.000 0.599 115 Q N 2.612 122.449 119.800 0.062 0.000 2.406 115 Q HA 0.343 4.675 4.340 -0.014 0.000 0.242 115 Q C -0.137 175.830 176.000 -0.056 0.000 1.036 115 Q CA -0.182 55.623 55.803 0.002 0.000 0.904 115 Q CB 0.553 29.288 28.738 -0.005 0.000 1.244 115 Q HN 0.407 nan 8.270 nan 0.000 0.478 116 I N 2.396 122.914 120.570 -0.086 0.000 2.336 116 I HA 0.295 4.456 4.170 -0.014 0.000 0.292 116 I C -0.036 175.931 176.117 -0.250 0.000 0.991 116 I CA -0.617 60.522 61.300 -0.269 0.000 1.227 116 I CB 1.290 39.009 38.000 -0.468 0.000 1.366 116 I HN 0.297 nan 8.210 nan 0.000 0.466 117 K N 6.633 126.846 120.400 -0.311 0.000 2.316 117 K HA 0.318 4.630 4.320 -0.014 0.000 0.267 117 K C -1.568 174.804 176.600 -0.381 0.000 1.025 117 K CA -0.522 55.633 56.287 -0.219 0.000 0.896 117 K CB 0.805 33.216 32.500 -0.149 0.000 1.124 117 K HN 0.411 nan 8.250 nan 0.000 0.451 118 W N 2.921 123.993 121.300 -0.380 0.000 2.315 118 W HA 0.227 4.879 4.660 -0.014 0.000 0.316 118 W C -0.010 175.995 176.519 -0.857 0.000 1.211 118 W CA -0.410 56.480 57.345 -0.759 0.000 1.201 118 W CB 0.962 29.702 29.460 -1.199 0.000 1.184 118 W HN 0.386 nan 8.180 nan 0.000 0.544 119 E N 2.518 122.392 120.200 -0.542 0.000 2.141 119 E HA 0.146 4.488 4.350 -0.014 0.000 0.259 119 E C -1.367 175.061 176.600 -0.287 0.000 0.883 119 E CA -0.726 55.463 56.400 -0.351 0.000 0.744 119 E CB 0.721 30.322 29.700 -0.166 0.000 1.150 119 E HN 0.389 nan 8.360 nan 0.000 0.420 120 W N 4.352 125.702 121.300 0.084 0.000 2.367 120 W HA 0.243 4.894 4.660 -0.014 0.000 0.329 120 W C 0.364 176.883 176.519 0.000 0.000 1.066 120 W CA -0.921 56.452 57.345 0.046 0.000 1.435 120 W CB 0.503 29.973 29.460 0.016 0.000 1.296 120 W HN 0.217 nan 8.180 nan 0.000 0.401 121 V N 0.908 120.908 119.914 0.144 0.000 2.617 121 V HA 0.582 4.694 4.120 -0.014 0.000 0.298 121 V C -0.258 175.845 176.094 0.014 0.000 1.048 121 V CA -1.542 60.722 62.300 -0.060 0.000 0.964 121 V CB 1.496 33.055 31.823 -0.439 0.000 1.004 121 V HN 0.459 nan 8.190 nan 0.000 0.466 122 K N 3.360 123.766 120.400 0.011 0.000 2.394 122 K HA 0.716 5.028 4.320 -0.014 0.000 0.260 122 K C 0.127 176.776 176.600 0.082 0.000 0.967 122 K CA 0.074 56.393 56.287 0.054 0.000 0.855 122 K CB 1.481 34.023 32.500 0.070 0.000 1.101 122 K HN 1.660 nan 8.250 nan 0.000 0.433 123 G N 1.453 110.290 108.800 0.062 0.000 2.716 123 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.686 123 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.686 123 G C -0.020 175.021 174.900 0.234 0.000 1.337 123 G CA -0.618 44.532 45.100 0.083 0.000 0.829 123 G HN 0.931 nan 8.290 nan 0.000 0.599 124 H N 0.744 119.898 119.070 0.140 0.000 2.470 124 H HA 0.291 4.839 4.556 -0.014 0.000 0.289 124 H C 2.309 177.735 175.328 0.163 0.000 1.033 124 H CA 0.493 56.632 56.048 0.151 0.000 1.331 124 H CB 0.229 30.046 29.762 0.092 0.000 1.414 124 H HN 0.912 nan 8.280 nan 0.000 0.545 125 A N 0.863 123.829 122.820 0.243 0.000 2.545 125 A HA 0.309 4.620 4.320 -0.014 0.000 0.253 125 A C 1.485 179.094 177.584 0.041 0.000 1.074 125 A CA 0.760 52.871 52.037 0.123 0.000 0.760 125 A CB -0.657 18.395 19.000 0.087 0.000 1.005 125 A HN 0.640 nan 8.150 nan 0.000 0.506 126 G N 2.040 110.802 108.800 -0.062 0.000 2.179 126 G HA2 -0.237 3.714 3.960 -0.014 0.000 0.260 126 G HA3 -0.237 3.714 3.960 -0.014 0.000 0.260 126 G C 0.041 174.671 174.900 -0.450 0.000 0.977 126 G CA 0.859 45.814 45.100 -0.242 0.000 0.641 126 G HN 1.236 nan 8.290 nan 0.000 0.533 127 H N 0.098 119.195 119.070 0.045 0.000 2.380 127 H HA 0.340 4.888 4.556 -0.014 0.000 0.231 127 H C -1.336 173.965 175.328 -0.045 0.000 1.415 127 H CA -1.154 54.915 56.048 0.034 0.000 1.433 127 H CB 1.419 31.247 29.762 0.110 0.000 1.544 127 H HN 0.188 nan 8.280 nan 0.000 0.503 128 P HA -0.177 nan 4.420 nan 0.000 0.217 128 P C 0.827 178.018 177.300 -0.181 0.000 1.150 128 P CA 1.189 64.227 63.100 -0.104 0.000 0.832 128 P CB 0.680 32.315 31.700 -0.107 0.000 0.787 129 E N 0.054 120.061 120.200 -0.323 0.000 2.106 129 E HA -0.138 4.204 4.350 -0.014 0.000 0.192 129 E C 1.906 178.360 176.600 -0.243 0.000 0.984 129 E CA 1.148 57.253 56.400 -0.492 0.000 0.806 129 E CB -0.884 27.982 29.700 -1.389 0.000 0.750 129 E HN 0.360 nan 8.360 nan 0.000 0.458 130 N N 0.558 119.207 118.700 -0.085 0.000 2.142 130 N HA -0.168 4.563 4.740 -0.014 0.000 0.186 130 N C 1.665 177.112 175.510 -0.106 0.000 1.023 130 N CA 1.233 54.324 53.050 0.070 0.000 0.852 130 N CB -0.041 38.562 38.487 0.194 0.000 0.998 130 N HN 0.195 nan 8.380 nan 0.000 0.424 131 E N 0.931 120.954 120.200 -0.295 0.000 2.077 131 E HA -0.195 4.147 4.350 -0.014 0.000 0.193 131 E C 2.074 178.486 176.600 -0.313 0.000 0.989 131 E CA 0.842 56.844 56.400 -0.663 0.000 0.800 131 E CB 0.090 29.495 29.700 -0.493 0.000 0.746 131 E HN 0.236 nan 8.360 nan 0.000 0.452 132 R N -0.106 120.289 120.500 -0.176 0.000 2.092 132 R HA -0.097 4.235 4.340 -0.014 0.000 0.231 132 R C 2.213 178.488 176.300 -0.041 0.000 1.119 132 R CA 1.227 57.267 56.100 -0.099 0.000 0.970 132 R CB -0.258 29.986 30.300 -0.094 0.000 0.864 132 R HN 0.212 nan 8.270 nan 0.000 0.440 133 A N 0.665 123.481 122.820 -0.007 0.000 1.902 133 A HA -0.236 4.076 4.320 -0.014 0.000 0.217 133 A C 1.797 179.429 177.584 0.079 0.000 1.181 133 A CA 2.005 54.089 52.037 0.078 0.000 0.623 133 A CB -0.717 18.372 19.000 0.148 0.000 0.818 133 A HN 0.542 nan 8.150 nan 0.000 0.443 134 D N -0.647 119.781 120.400 0.047 0.000 2.144 134 D HA -0.145 4.486 4.640 -0.014 0.000 0.199 134 D C 1.932 178.266 176.300 0.056 0.000 0.984 134 D CA 1.495 55.548 54.000 0.088 0.000 0.834 134 D CB -0.118 40.772 40.800 0.150 0.000 0.955 134 D HN 0.598 nan 8.370 nan 0.000 0.465 135 E N -0.282 119.922 120.200 0.006 0.000 2.077 135 E HA -0.155 4.186 4.350 -0.014 0.000 0.193 135 E C 2.352 178.960 176.600 0.014 0.000 0.989 135 E CA 0.583 56.988 56.400 0.007 0.000 0.800 135 E CB -0.080 29.610 29.700 -0.018 0.000 0.746 135 E HN 0.410 nan 8.360 nan 0.000 0.452 136 L N 0.562 121.796 121.223 0.019 0.000 2.046 136 L HA -0.190 4.142 4.340 -0.014 0.000 0.208 136 L C 2.606 179.486 176.870 0.016 0.000 1.077 136 L CA 1.098 55.948 54.840 0.017 0.000 0.747 136 L CB -0.448 41.634 42.059 0.038 0.000 0.896 136 L HN 0.121 nan 8.230 nan 0.000 0.432 137 A N 0.065 122.917 122.820 0.053 0.000 1.877 137 A HA -0.202 4.110 4.320 -0.014 0.000 0.216 137 A C 2.383 179.991 177.584 0.039 0.000 1.186 137 A CA 1.505 53.579 52.037 0.061 0.000 0.620 137 A CB -0.467 18.604 19.000 0.118 0.000 0.822 137 A HN 0.315 nan 8.150 nan 0.000 0.443 138 R N -0.583 119.943 120.500 0.044 0.000 2.096 138 R HA -0.056 4.275 4.340 -0.014 0.000 0.235 138 R C 2.466 178.773 176.300 0.012 0.000 1.127 138 R CA 1.138 57.258 56.100 0.033 0.000 0.968 138 R CB -0.446 29.879 30.300 0.042 0.000 0.861 138 R HN 0.517 nan 8.270 nan 0.000 0.440 139 A N 1.294 124.115 122.820 0.003 0.000 1.902 139 A HA -0.090 4.221 4.320 -0.014 0.000 0.217 139 A C 2.366 179.935 177.584 -0.026 0.000 1.181 139 A CA 1.620 53.650 52.037 -0.012 0.000 0.623 139 A CB -0.571 18.419 19.000 -0.016 0.000 0.818 139 A HN 0.386 nan 8.150 nan 0.000 0.443 140 A N -0.194 122.602 122.820 -0.040 0.000 1.933 140 A HA 0.195 4.507 4.320 -0.014 0.000 0.218 140 A C 2.432 179.993 177.584 -0.040 0.000 1.175 140 A CA 1.878 53.875 52.037 -0.068 0.000 0.628 140 A CB -0.873 18.052 19.000 -0.125 0.000 0.814 140 A HN 1.049 nan 8.150 nan 0.000 0.444 141 A N -1.197 121.618 122.820 -0.009 0.000 2.015 141 A HA -0.030 4.282 4.320 -0.014 0.000 0.219 141 A C 2.002 179.584 177.584 -0.003 0.000 1.163 141 A CA 1.624 53.665 52.037 0.008 0.000 0.646 141 A CB -0.376 18.637 19.000 0.021 0.000 0.806 141 A HN 0.415 nan 8.150 nan 0.000 0.448 142 M N -0.335 119.260 119.600 -0.009 0.000 2.558 142 M HA 0.098 4.569 4.480 -0.014 0.000 0.255 142 M C -0.193 176.096 176.300 -0.018 0.000 1.113 142 M CA 0.706 56.000 55.300 -0.010 0.000 1.097 142 M CB -0.561 32.034 32.600 -0.008 0.000 1.426 142 M HN 0.256 nan 8.290 nan 0.000 0.488 143 N N 0.942 119.624 118.700 -0.029 0.000 2.711 143 N HA 0.253 4.984 4.740 -0.014 0.000 0.263 143 N C -2.683 172.794 175.510 -0.055 0.000 1.667 143 N CA -0.625 52.403 53.050 -0.037 0.000 0.785 143 N CB 1.713 40.178 38.487 -0.037 0.000 1.231 143 N HN 0.094 nan 8.380 nan 0.000 0.503 144 P HA 0.181 nan 4.420 nan 0.000 0.275 144 P C 0.681 177.928 177.300 -0.089 0.000 1.227 144 P CA 0.045 63.101 63.100 -0.074 0.000 0.781 144 P CB 1.308 32.987 31.700 -0.035 0.000 0.906 145 T N -0.824 113.645 114.554 -0.142 0.000 2.954 145 T HA 0.246 4.588 4.350 -0.014 0.000 0.252 145 T C 0.735 175.348 174.700 -0.145 0.000 0.983 145 T CA -0.043 61.983 62.100 -0.122 0.000 0.941 145 T CB -0.083 68.717 68.868 -0.113 0.000 1.141 145 T HN 0.161 nan 8.240 nan 0.000 0.500 146 L N 1.396 122.461 121.223 -0.264 0.000 2.352 146 L HA 0.613 4.944 4.340 -0.014 0.000 0.269 146 L C 0.028 176.856 176.870 -0.071 0.000 1.034 146 L CA -1.091 53.592 54.840 -0.262 0.000 0.806 146 L CB 1.652 43.324 42.059 -0.645 0.000 1.244 146 L HN 0.205 nan 8.230 nan 0.000 0.447 147 E N 0.986 121.221 120.200 0.059 0.000 2.174 147 E HA 0.052 4.393 4.350 -0.014 0.000 0.282 147 E C -1.171 175.622 176.600 0.322 0.000 0.992 147 E CA -0.658 55.839 56.400 0.162 0.000 0.803 147 E CB 1.286 31.046 29.700 0.099 0.000 1.090 147 E HN 0.444 nan 8.360 nan 0.000 0.396 148 D N 3.865 124.471 120.400 0.343 0.000 2.517 148 D HA 0.075 4.707 4.640 -0.014 0.000 0.220 148 D C 0.396 176.791 176.300 0.159 0.000 1.158 148 D CA -0.069 54.061 54.000 0.216 0.000 0.992 148 D CB 0.487 41.305 40.800 0.030 0.000 1.058 148 D HN 0.399 nan 8.370 nan 0.000 0.516 149 T N 1.028 115.664 114.554 0.137 0.000 2.803 149 T HA -0.085 4.256 4.350 -0.014 0.000 0.269 149 T C 1.811 176.553 174.700 0.069 0.000 1.052 149 T CA 1.270 63.427 62.100 0.096 0.000 1.136 149 T CB -0.017 68.896 68.868 0.074 0.000 0.864 149 T HN 0.501 nan 8.240 nan 0.000 0.467 150 G N -0.231 108.601 108.800 0.054 0.000 2.650 150 G HA2 -0.021 3.930 3.960 -0.014 0.000 0.214 150 G HA3 -0.021 3.930 3.960 -0.014 0.000 0.214 150 G C 0.333 175.244 174.900 0.017 0.000 1.136 150 G CA -0.402 44.708 45.100 0.016 0.000 0.789 150 G HN 0.598 nan 8.290 nan 0.000 0.536 151 Y N 1.925 122.208 120.300 -0.028 0.000 2.620 151 Y HA 0.295 4.841 4.550 -0.006 0.000 0.330 151 Y C -0.060 175.831 175.900 -0.016 0.000 1.186 151 Y CA -0.146 57.937 58.100 -0.027 0.000 1.467 151 Y CB 0.541 38.987 38.460 -0.024 0.000 1.262 151 Y HN 0.029 nan 8.280 nan 0.000 0.550 152 Q N 5.229 124.420 119.800 -1.013 0.000 2.356 152 Q HA 0.339 4.671 4.340 -0.014 0.000 0.270 152 Q C -0.872 174.552 176.000 -0.960 0.000 1.058 152 Q CA -1.036 54.307 55.803 -0.768 0.000 0.802 152 Q CB 2.288 30.813 28.738 -0.356 0.000 1.303 152 Q HN 0.638 nan 8.270 nan 0.000 0.444 153 V N 2.405 121.995 119.914 -0.540 0.000 2.694 153 V HA -0.028 4.083 4.120 -0.014 0.000 0.306 153 V C 0.590 176.590 176.094 -0.157 0.000 1.054 153 V CA 0.704 62.861 62.300 -0.238 0.000 1.161 153 V CB -0.542 31.238 31.823 -0.071 0.000 0.916 153 V HN 0.814 nan 8.190 nan 0.000 0.490 154 E N 0.000 120.165 120.200 -0.059 0.000 2.725 154 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 154 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 154 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440