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 1wsj_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VXXXXGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 L N 3.611 124.850 121.223 0.027 0.000 2.418 2 L HA 0.418 4.758 4.340 0.000 0.000 0.265 2 L C 0.042 176.922 176.870 0.016 0.000 1.143 2 L CA -0.649 54.204 54.840 0.022 0.000 0.809 2 L CB 0.974 43.051 42.059 0.029 0.000 1.124 2 L HN 0.682 nan 8.230 nan 0.000 0.456 3 K N 1.897 122.273 120.400 -0.040 0.000 2.322 3 K HA 0.128 4.448 4.320 0.000 0.000 0.283 3 K C -0.362 176.209 176.600 -0.048 0.000 1.042 3 K CA -0.075 56.157 56.287 -0.090 0.000 0.958 3 K CB 0.601 32.799 32.500 -0.503 0.000 0.984 3 K HN 0.397 nan 8.250 nan 0.000 0.473 4 Q N 3.137 122.991 119.800 0.091 0.000 2.360 4 Q HA 0.236 4.576 4.340 0.000 0.000 0.254 4 Q C -1.171 174.883 176.000 0.090 0.000 0.975 4 Q CA -0.579 55.253 55.803 0.048 0.000 0.912 4 Q CB 0.873 29.642 28.738 0.052 0.000 1.212 4 Q HN 0.350 nan 8.270 nan 0.000 0.452 5 V N 3.702 123.598 119.914 -0.030 0.000 2.630 5 V HA 0.336 4.456 4.120 0.000 0.000 0.305 5 V C -0.317 175.713 176.094 -0.106 0.000 1.046 5 V CA -0.699 61.585 62.300 -0.027 0.000 0.934 5 V CB 1.783 33.534 31.823 -0.120 0.000 1.003 5 V HN 0.784 nan 8.190 nan 0.000 0.451 6 E N 3.258 123.402 120.200 -0.093 0.000 2.156 6 E HA 0.591 4.941 4.350 0.000 0.000 0.279 6 E C -1.343 175.053 176.600 -0.339 0.000 0.965 6 E CA -0.409 55.838 56.400 -0.255 0.000 0.789 6 E CB 1.278 30.884 29.700 -0.156 0.000 1.098 6 E HN 0.554 nan 8.360 nan 0.000 0.397 7 I N 4.611 124.873 120.570 -0.513 0.000 2.465 7 I HA 0.357 4.527 4.170 0.000 0.000 0.291 7 I C -1.060 174.726 176.117 -0.550 0.000 1.014 7 I CA -0.759 60.318 61.300 -0.372 0.000 1.093 7 I CB 1.125 38.976 38.000 -0.249 0.000 1.267 7 I HN 0.459 nan 8.210 nan 0.000 0.431 8 F N 3.141 123.114 119.950 0.038 0.000 2.520 8 F HA 0.654 5.182 4.527 0.000 0.000 0.322 8 F C 0.344 176.198 175.800 0.090 0.000 1.103 8 F CA -0.561 57.477 58.000 0.064 0.000 0.926 8 F CB 2.352 41.395 39.000 0.073 0.000 1.154 8 F HN 0.354 nan 8.300 nan 0.000 0.453 9 T N -0.983 113.731 114.554 0.267 0.000 2.894 9 T HA 0.770 5.120 4.350 0.000 0.000 0.309 9 T C -1.735 173.092 174.700 0.212 0.000 1.208 9 T CA -0.742 61.489 62.100 0.218 0.000 1.016 9 T CB 2.734 71.698 68.868 0.160 0.000 1.192 9 T HN 0.438 nan 8.240 nan 0.000 0.491 10 D N -0.503 120.018 120.400 0.201 0.000 2.706 10 D HA 0.564 5.205 4.640 0.000 0.000 0.227 10 D C -0.702 175.710 176.300 0.186 0.000 1.233 10 D CA -0.415 53.691 54.000 0.177 0.000 0.768 10 D CB 2.014 42.904 40.800 0.151 0.000 1.490 10 D HN 1.020 nan 8.370 nan 0.000 0.458 11 G N -0.510 108.385 108.800 0.158 0.000 2.481 11 G HA2 0.599 4.559 3.960 0.000 0.000 0.315 11 G HA3 0.599 4.559 3.960 0.000 0.000 0.315 11 G C -1.138 173.829 174.900 0.111 0.000 1.231 11 G CA -0.519 44.675 45.100 0.157 0.000 0.968 11 G HN 0.252 nan 8.290 nan 0.000 0.482 12 S N -1.240 114.517 115.700 0.096 0.000 2.541 12 S HA 0.642 5.112 4.470 0.000 0.000 0.271 12 S C -1.453 173.174 174.600 0.045 0.000 1.133 12 S CA -0.577 57.660 58.200 0.062 0.000 0.876 12 S CB 1.503 64.736 63.200 0.054 0.000 1.105 12 S HN 1.174 nan 8.310 nan 0.000 0.470 13 C N 4.922 124.236 119.300 0.023 0.000 2.782 13 C HA 0.515 4.975 4.460 0.000 0.000 0.328 13 C C -0.831 174.157 174.990 -0.004 0.000 1.145 13 C CA -0.675 58.346 59.018 0.004 0.000 1.358 13 C CB 0.509 28.237 27.740 -0.020 0.000 1.841 13 C HN 0.933 nan 8.230 nan 0.000 0.477 14 L N 6.107 127.325 121.223 -0.007 0.000 2.480 14 L HA 0.509 4.849 4.340 0.000 0.000 0.243 14 L C 0.986 177.846 176.870 -0.016 0.000 1.315 14 L CA 0.863 55.699 54.840 -0.008 0.000 1.231 14 L CB -0.745 41.311 42.059 -0.005 0.000 1.444 14 L HN 1.106 nan 8.230 nan 0.000 0.409 15 G N 1.138 109.927 108.800 -0.018 0.000 2.587 15 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 15 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 15 G C -1.135 173.740 174.900 -0.041 0.000 1.236 15 G CA -0.939 44.148 45.100 -0.022 0.000 0.820 15 G HN 0.460 nan 8.290 nan 0.000 0.645 16 N N 1.668 120.349 118.700 -0.031 0.000 2.621 16 N HA 0.637 5.377 4.740 0.000 0.000 0.237 16 N C -0.735 174.766 175.510 -0.015 0.000 0.997 16 N CA -1.012 52.015 53.050 -0.039 0.000 0.918 16 N CB 1.130 39.606 38.487 -0.019 0.000 1.122 16 N HN 0.670 nan 8.380 nan 0.000 0.510 17 P HA 0.780 nan 4.420 nan 0.000 0.317 17 P C -0.097 177.128 177.300 -0.125 0.000 1.307 17 P CA -0.419 62.571 63.100 -0.183 0.000 0.749 17 P CB 0.899 32.368 31.700 -0.385 0.000 1.377 18 G N -1.785 106.920 108.800 -0.157 0.000 2.341 18 G HA2 0.273 4.233 3.960 0.000 0.000 0.293 18 G HA3 0.273 4.233 3.960 0.000 0.000 0.293 18 G C -3.425 171.438 174.900 -0.063 0.000 1.298 18 G CA -0.907 44.145 45.100 -0.080 0.000 0.868 18 G HN 0.346 nan 8.290 nan 0.000 0.540 19 P HA 0.466 nan 4.420 nan 0.000 0.268 19 P C 0.388 177.695 177.300 0.011 0.000 1.204 19 P CA 0.838 63.939 63.100 0.002 0.000 0.768 19 P CB 1.296 32.996 31.700 0.001 0.000 0.842 20 G N 1.041 109.873 108.800 0.053 0.000 2.708 20 G HA2 0.755 4.715 3.960 0.000 0.000 0.289 20 G HA3 0.755 4.715 3.960 0.000 0.000 0.289 20 G C -1.232 173.745 174.900 0.130 0.000 1.416 20 G CA -0.785 44.356 45.100 0.068 0.000 0.829 20 G HN 0.655 nan 8.290 nan 0.000 0.480 21 G N -1.646 107.225 108.800 0.118 0.000 2.623 21 G HA2 0.736 4.696 3.960 0.000 0.000 0.290 21 G HA3 0.736 4.696 3.960 0.000 0.000 0.290 21 G C -1.628 173.359 174.900 0.145 0.000 1.437 21 G CA -0.393 44.766 45.100 0.098 0.000 0.798 21 G HN 1.453 nan 8.290 nan 0.000 0.488 22 Y N -1.506 118.880 120.300 0.142 0.000 2.605 22 Y HA 0.886 5.436 4.550 0.000 0.000 0.343 22 Y C 0.045 176.018 175.900 0.122 0.000 1.036 22 Y CA -1.688 56.486 58.100 0.123 0.000 1.065 22 Y CB 1.807 40.344 38.460 0.128 0.000 1.288 22 Y HN 0.985 nan 8.280 nan 0.000 0.481 23 G N 0.175 109.223 108.800 0.413 0.000 2.701 23 G HA2 0.766 4.726 3.960 0.000 0.000 0.300 23 G HA3 0.766 4.726 3.960 0.000 0.000 0.300 23 G C -2.048 173.067 174.900 0.358 0.000 1.410 23 G CA -0.588 44.702 45.100 0.316 0.000 1.014 23 G HN 1.230 nan 8.290 nan 0.000 0.509 24 A N 1.517 124.559 122.820 0.371 0.000 2.520 24 A HA 0.830 5.150 4.320 0.000 0.000 0.298 24 A C -1.238 176.544 177.584 0.330 0.000 1.051 24 A CA -0.524 51.714 52.037 0.334 0.000 0.690 24 A CB 1.314 20.503 19.000 0.315 0.000 1.281 24 A HN 0.720 nan 8.150 nan 0.000 0.402 25 I N 2.082 122.837 120.570 0.310 0.000 2.466 25 I HA 0.370 4.540 4.170 0.000 0.000 0.289 25 I C -1.404 174.892 176.117 0.298 0.000 1.026 25 I CA -0.637 60.830 61.300 0.278 0.000 1.078 25 I CB 1.896 40.050 38.000 0.256 0.000 1.249 25 I HN 0.460 nan 8.210 nan 0.000 0.429 26 L N 6.911 128.275 121.223 0.235 0.000 2.322 26 L HA 0.566 4.906 4.340 0.000 0.000 0.281 26 L C -0.077 176.891 176.870 0.163 0.000 1.014 26 L CA -0.263 54.680 54.840 0.171 0.000 0.815 26 L CB 1.332 43.499 42.059 0.181 0.000 1.247 26 L HN 0.451 nan 8.230 nan 0.000 0.421 27 R N 2.353 122.946 120.500 0.154 0.000 2.534 27 R HA 0.466 4.806 4.340 0.000 0.000 0.301 27 R C -1.995 174.417 176.300 0.185 0.000 0.961 27 R CA -0.828 55.370 56.100 0.165 0.000 0.871 27 R CB 1.999 32.422 30.300 0.204 0.000 1.170 27 R HN 0.568 nan 8.270 nan 0.000 0.446 28 Y N 3.302 123.616 120.300 0.024 0.000 2.332 28 Y HA 0.251 4.801 4.550 0.000 0.000 0.325 28 Y C -0.362 175.545 175.900 0.010 0.000 1.054 28 Y CA -0.865 57.239 58.100 0.007 0.000 1.119 28 Y CB 1.018 39.479 38.460 0.001 0.000 1.168 28 Y HN 0.754 nan 8.280 nan 0.000 0.439 29 R N 4.542 124.741 120.500 -0.503 0.000 3.251 29 R HA -0.257 4.083 4.340 0.000 0.000 0.249 29 R C 1.118 177.296 176.300 -0.204 0.000 0.949 29 R CA 1.232 57.068 56.100 -0.440 0.000 0.645 29 R CB -1.686 28.193 30.300 -0.701 0.000 1.065 29 R HN 1.467 nan 8.270 nan 0.000 0.452 30 G N -0.409 108.332 108.800 -0.098 0.000 2.458 30 G HA2 -0.416 3.544 3.960 0.000 0.000 0.237 30 G HA3 -0.416 3.544 3.960 0.000 0.000 0.237 30 G C 0.331 175.224 174.900 -0.011 0.000 1.113 30 G CA 0.502 45.576 45.100 -0.043 0.000 0.655 30 G HN 0.457 nan 8.290 nan 0.000 0.513 31 R N 1.519 122.014 120.500 -0.008 0.000 2.570 31 R HA 0.465 4.806 4.340 0.000 0.000 0.277 31 R C 0.058 176.394 176.300 0.060 0.000 1.039 31 R CA 0.382 56.501 56.100 0.032 0.000 1.065 31 R CB 0.642 30.982 30.300 0.065 0.000 0.964 31 R HN 0.523 nan 8.270 nan 0.000 0.428 32 E N 1.920 122.144 120.200 0.040 0.000 2.238 32 E HA 0.279 4.629 4.350 0.000 0.000 0.267 32 E C -1.168 175.433 176.600 0.002 0.000 0.887 32 E CA -0.723 55.703 56.400 0.042 0.000 0.769 32 E CB 1.500 31.216 29.700 0.027 0.000 1.187 32 E HN 0.299 nan 8.360 nan 0.000 0.416 33 K N 1.798 122.195 120.400 -0.006 0.000 2.397 33 K HA 0.419 4.739 4.320 0.000 0.000 0.253 33 K C -1.253 175.200 176.600 -0.245 0.000 0.932 33 K CA -0.652 55.547 56.287 -0.147 0.000 0.795 33 K CB 2.323 34.779 32.500 -0.073 0.000 1.159 33 K HN 0.380 nan 8.250 nan 0.000 0.424 34 T N 2.332 116.613 114.554 -0.454 0.000 2.885 34 T HA 0.648 4.998 4.350 0.000 0.000 0.285 34 T C -1.188 173.111 174.700 -0.669 0.000 1.019 34 T CA -0.466 61.428 62.100 -0.344 0.000 1.010 34 T CB 0.493 69.271 68.868 -0.151 0.000 1.022 34 T HN 0.250 nan 8.240 nan 0.000 0.466 35 F N 1.399 121.422 119.950 0.122 0.000 2.581 35 F HA 0.666 5.193 4.527 0.000 0.000 0.311 35 F C 0.146 176.062 175.800 0.193 0.000 1.113 35 F CA -0.692 57.413 58.000 0.175 0.000 0.935 35 F CB 2.291 41.435 39.000 0.241 0.000 1.232 35 F HN 0.619 nan 8.300 nan 0.000 0.445 36 S N 1.383 117.205 115.700 0.204 0.000 2.558 36 S HA 0.965 5.435 4.470 0.000 0.000 0.277 36 S C -1.438 172.880 174.600 -0.469 0.000 1.143 36 S CA -0.575 57.477 58.200 -0.246 0.000 0.865 36 S CB 1.673 64.805 63.200 -0.113 0.000 1.102 36 S HN 1.549 nan 8.310 nan 0.000 0.454 37 A N 0.701 122.981 122.820 -0.900 0.000 2.605 37 A HA 0.942 5.262 4.320 0.000 0.000 0.294 37 A C -0.211 177.111 177.584 -0.435 0.000 1.062 37 A CA -0.361 51.350 52.037 -0.543 0.000 0.682 37 A CB 0.918 19.693 19.000 -0.375 0.000 1.278 37 A HN 1.951 nan 8.150 nan 0.000 0.410 38 G N -0.545 108.050 108.800 -0.341 0.000 2.473 38 G HA2 0.654 4.614 3.960 0.000 0.000 0.321 38 G HA3 0.654 4.614 3.960 0.000 0.000 0.321 38 G C -1.651 173.032 174.900 -0.361 0.000 1.200 38 G CA -0.455 44.531 45.100 -0.191 0.000 0.963 38 G HN 0.547 nan 8.290 nan 0.000 0.483 39 Y N -0.288 119.999 120.300 -0.021 0.000 2.425 39 Y HA 0.337 4.887 4.550 0.000 0.000 0.344 39 Y C 1.768 177.654 175.900 -0.023 0.000 0.969 39 Y CA -0.321 57.774 58.100 -0.008 0.000 1.052 39 Y CB 2.419 40.884 38.460 0.009 0.000 1.215 39 Y HN 0.711 nan 8.280 nan 0.000 0.451 40 T N -0.783 113.831 114.554 0.099 0.000 2.684 40 T HA -0.160 4.190 4.350 0.000 0.000 0.267 40 T C 0.718 175.440 174.700 0.038 0.000 1.036 40 T CA 1.143 63.273 62.100 0.049 0.000 1.148 40 T CB 0.033 68.924 68.868 0.038 0.000 0.863 40 T HN 0.549 nan 8.240 nan 0.000 0.436 41 R N 0.390 120.917 120.500 0.045 0.000 2.473 41 R HA 0.543 4.883 4.340 0.000 0.000 0.303 41 R C -1.181 175.021 176.300 -0.163 0.000 1.002 41 R CA -0.263 55.809 56.100 -0.046 0.000 0.884 41 R CB 1.798 32.102 30.300 0.006 0.000 1.173 41 R HN 0.311 nan 8.270 nan 0.000 0.464 42 T N 0.856 115.231 114.554 -0.299 0.000 2.649 42 T HA 0.456 4.806 4.350 0.000 0.000 0.305 42 T C -1.400 173.044 174.700 -0.426 0.000 1.409 42 T CA -0.126 61.718 62.100 -0.427 0.000 1.021 42 T CB 1.387 70.130 68.868 -0.208 0.000 1.726 42 T HN 0.647 nan 8.240 nan 0.000 0.475 43 T N -0.304 114.075 114.554 -0.292 0.000 2.906 43 T HA 0.450 4.801 4.350 0.000 0.000 0.295 43 T C 0.847 175.490 174.700 -0.094 0.000 1.075 43 T CA -0.402 61.587 62.100 -0.185 0.000 1.005 43 T CB 1.656 70.437 68.868 -0.146 0.000 1.136 43 T HN 0.616 nan 8.240 nan 0.000 0.498 44 N N 1.556 120.218 118.700 -0.064 0.000 2.025 44 N HA -0.190 4.550 4.740 0.000 0.000 0.194 44 N C 1.538 177.042 175.510 -0.011 0.000 1.044 44 N CA 2.253 55.291 53.050 -0.020 0.000 0.851 44 N CB -0.525 37.955 38.487 -0.012 0.000 1.036 44 N HN 0.637 nan 8.380 nan 0.000 0.422 45 N N 0.072 118.726 118.700 -0.076 0.000 2.137 45 N HA -0.126 4.614 4.740 0.000 0.000 0.190 45 N C 1.572 177.109 175.510 0.046 0.000 1.017 45 N CA 1.035 54.017 53.050 -0.112 0.000 0.859 45 N CB -0.180 37.932 38.487 -0.625 0.000 1.002 45 N HN 0.351 nan 8.380 nan 0.000 0.428 46 R N -0.565 119.927 120.500 -0.015 0.000 2.115 46 R HA 0.084 4.424 4.340 0.000 0.000 0.230 46 R C 1.662 177.934 176.300 -0.047 0.000 1.111 46 R CA 0.822 56.907 56.100 -0.025 0.000 0.976 46 R CB -0.071 30.193 30.300 -0.060 0.000 0.870 46 R HN 0.222 nan 8.270 nan 0.000 0.445 47 M N 0.444 120.037 119.600 -0.011 0.000 2.319 47 M HA -0.086 4.394 4.480 0.000 0.000 0.265 47 M C 1.608 177.958 176.300 0.082 0.000 1.068 47 M CA 1.508 56.841 55.300 0.056 0.000 1.118 47 M CB -0.477 32.184 32.600 0.102 0.000 1.395 47 M HN 0.147 nan 8.290 nan 0.000 0.435 48 E N 0.128 120.380 120.200 0.087 0.000 2.150 48 E HA -0.102 4.248 4.350 0.000 0.000 0.193 48 E C 2.146 178.774 176.600 0.047 0.000 0.985 48 E CA 0.821 57.290 56.400 0.114 0.000 0.814 48 E CB -0.007 29.803 29.700 0.183 0.000 0.752 48 E HN 0.443 nan 8.360 nan 0.000 0.466 49 L N -0.012 121.193 121.223 -0.031 0.000 2.095 49 L HA -0.108 4.232 4.340 0.000 0.000 0.204 49 L C 2.520 179.292 176.870 -0.162 0.000 1.080 49 L CA 0.519 55.256 54.840 -0.171 0.000 0.759 49 L CB -0.209 41.639 42.059 -0.352 0.000 0.914 49 L HN 0.219 nan 8.230 nan 0.000 0.439 50 M N 0.381 119.878 119.600 -0.172 0.000 2.108 50 M HA -0.187 4.293 4.480 0.000 0.000 0.261 50 M C 2.300 178.329 176.300 -0.450 0.000 1.066 50 M CA 2.083 57.217 55.300 -0.278 0.000 1.107 50 M CB -0.523 31.935 32.600 -0.238 0.000 1.356 50 M HN 0.207 nan 8.290 nan 0.000 0.406 51 A N -0.433 122.198 122.820 -0.316 0.000 1.883 51 A HA -0.061 4.259 4.320 0.000 0.000 0.217 51 A C 2.366 179.853 177.584 -0.162 0.000 1.186 51 A CA 2.407 54.293 52.037 -0.252 0.000 0.624 51 A CB -1.474 17.573 19.000 0.079 0.000 0.822 51 A HN 0.644 nan 8.150 nan 0.000 0.444 52 A N -0.355 122.421 122.820 -0.074 0.000 1.898 52 A HA -0.002 4.318 4.320 0.000 0.000 0.216 52 A C 2.136 179.663 177.584 -0.095 0.000 1.181 52 A CA 1.362 53.381 52.037 -0.029 0.000 0.620 52 A CB -0.565 18.496 19.000 0.101 0.000 0.819 52 A HN 0.493 nan 8.150 nan 0.000 0.442 53 I N -0.423 120.067 120.570 -0.133 0.000 2.127 53 I HA -0.237 3.933 4.170 0.000 0.000 0.241 53 I C 2.369 178.370 176.117 -0.194 0.000 1.075 53 I CA 1.375 62.593 61.300 -0.138 0.000 1.334 53 I CB -0.389 37.520 38.000 -0.152 0.000 1.040 53 I HN 0.153 nan 8.210 nan 0.000 0.405 54 V N 0.981 120.714 119.914 -0.302 0.000 2.343 54 V HA -0.289 3.831 4.120 0.000 0.000 0.247 54 V C 2.695 178.546 176.094 -0.404 0.000 1.051 54 V CA 1.931 64.019 62.300 -0.353 0.000 1.036 54 V CB -1.021 30.524 31.823 -0.463 0.000 0.654 54 V HN 0.501 nan 8.190 nan 0.000 0.451 55 A N -0.159 122.477 122.820 -0.307 0.000 1.883 55 A HA -0.187 4.133 4.320 0.000 0.000 0.217 55 A C 2.229 179.671 177.584 -0.237 0.000 1.186 55 A CA 1.989 53.879 52.037 -0.246 0.000 0.624 55 A CB -0.571 18.378 19.000 -0.086 0.000 0.822 55 A HN 0.490 nan 8.150 nan 0.000 0.444 56 L N -0.701 120.411 121.223 -0.185 0.000 2.027 56 L HA -0.190 4.150 4.340 0.000 0.000 0.206 56 L C 2.521 179.334 176.870 -0.095 0.000 1.074 56 L CA 1.643 56.395 54.840 -0.146 0.000 0.745 56 L CB -0.664 41.356 42.059 -0.065 0.000 0.898 56 L HN 0.469 nan 8.230 nan 0.000 0.433 57 E N 0.182 120.316 120.200 -0.109 0.000 2.333 57 E HA -0.187 4.163 4.350 0.000 0.000 0.198 57 E C 2.075 178.603 176.600 -0.121 0.000 1.007 57 E CA 0.821 57.170 56.400 -0.085 0.000 0.845 57 E CB -0.127 29.515 29.700 -0.097 0.000 0.766 57 E HN 0.500 nan 8.360 nan 0.000 0.507 58 A N 1.003 123.692 122.820 -0.218 0.000 2.119 58 A HA -0.013 4.307 4.320 0.000 0.000 0.217 58 A C 1.119 178.649 177.584 -0.089 0.000 1.153 58 A CA 0.302 52.208 52.037 -0.219 0.000 0.692 58 A CB -0.185 18.535 19.000 -0.466 0.000 0.799 58 A HN 0.086 nan 8.150 nan 0.000 0.458 59 L N 0.371 121.543 121.223 -0.085 0.000 2.319 59 L HA 0.183 4.523 4.340 0.000 0.000 0.280 59 L C 0.902 177.773 176.870 0.002 0.000 1.099 59 L CA -0.703 54.102 54.840 -0.059 0.000 0.828 59 L CB 0.902 42.855 42.059 -0.176 0.000 1.150 59 L HN 0.083 nan 8.230 nan 0.000 0.442 60 K N 2.257 122.643 120.400 -0.024 0.000 2.356 60 K HA 0.085 4.406 4.320 0.000 0.000 0.195 60 K C 0.246 176.793 176.600 -0.088 0.000 1.037 60 K CA 0.435 56.696 56.287 -0.045 0.000 1.014 60 K CB 0.298 32.775 32.500 -0.038 0.000 0.815 60 K HN 0.718 nan 8.250 nan 0.000 0.507 61 E N -0.601 119.557 120.200 -0.070 0.000 2.392 61 E HA 0.309 4.659 4.350 0.000 0.000 0.269 61 E C -1.090 175.478 176.600 -0.052 0.000 0.924 61 E CA -0.922 55.394 56.400 -0.140 0.000 0.784 61 E CB 0.662 30.314 29.700 -0.079 0.000 1.292 61 E HN 0.042 nan 8.360 nan 0.000 0.447 62 H N -0.537 118.555 119.070 0.036 0.000 2.964 62 H HA 0.191 4.747 4.556 0.000 0.000 0.328 62 H C -0.549 174.870 175.328 0.152 0.000 1.030 62 H CA 0.205 56.296 56.048 0.072 0.000 1.445 62 H CB 0.360 30.105 29.762 -0.029 0.000 1.449 62 H HN 0.383 nan 8.280 nan 0.000 0.581 63 C N 2.365 121.927 119.300 0.436 0.000 3.080 63 C HA 0.281 4.741 4.460 0.000 0.000 0.307 63 C C -0.162 174.863 174.990 0.059 0.000 1.311 63 C CA -1.005 58.074 59.018 0.101 0.000 1.533 63 C CB 1.921 29.591 27.740 -0.117 0.000 1.970 63 C HN 0.783 nan 8.230 nan 0.000 0.467 64 E N 0.890 121.079 120.200 -0.019 0.000 2.167 64 E HA 0.506 4.856 4.350 0.000 0.000 0.284 64 E C -1.111 175.422 176.600 -0.111 0.000 1.016 64 E CA -0.130 56.245 56.400 -0.042 0.000 0.817 64 E CB 1.171 30.854 29.700 -0.028 0.000 1.080 64 E HN 0.386 nan 8.360 nan 0.000 0.397 65 V N 4.186 124.002 119.914 -0.164 0.000 2.495 65 V HA 0.325 4.445 4.120 0.000 0.000 0.298 65 V C -0.438 175.478 176.094 -0.297 0.000 1.031 65 V CA -0.929 61.219 62.300 -0.254 0.000 0.871 65 V CB 1.592 33.209 31.823 -0.342 0.000 0.988 65 V HN 0.560 nan 8.190 nan 0.000 0.432 66 I N 5.889 126.278 120.570 -0.301 0.000 2.371 66 I HA 0.446 4.616 4.170 0.000 0.000 0.282 66 I C -0.623 175.239 176.117 -0.425 0.000 1.031 66 I CA -0.002 61.102 61.300 -0.327 0.000 1.180 66 I CB 0.637 38.495 38.000 -0.236 0.000 1.336 66 I HN 0.526 nan 8.210 nan 0.000 0.467 67 L N 6.610 127.521 121.223 -0.521 0.000 2.295 67 L HA 0.384 4.724 4.340 0.000 0.000 0.288 67 L C 0.333 177.016 176.870 -0.313 0.000 1.079 67 L CA -0.150 54.386 54.840 -0.507 0.000 0.830 67 L CB 0.833 42.380 42.059 -0.853 0.000 1.200 67 L HN 0.623 nan 8.230 nan 0.000 0.438 68 S N 2.642 118.187 115.700 -0.259 0.000 2.433 68 S HA 0.634 5.104 4.470 0.000 0.000 0.310 68 S C -0.427 174.261 174.600 0.147 0.000 1.097 68 S CA -0.295 57.878 58.200 -0.045 0.000 1.103 68 S CB 1.086 64.295 63.200 0.014 0.000 0.992 68 S HN 0.629 nan 8.310 nan 0.000 0.469 69 T N 2.350 117.034 114.554 0.216 0.000 2.942 69 T HA 0.351 4.701 4.350 0.000 0.000 0.327 69 T C -1.050 173.817 174.700 0.279 0.000 1.360 69 T CA -0.615 61.647 62.100 0.270 0.000 1.055 69 T CB 1.230 70.293 68.868 0.326 0.000 1.261 69 T HN 0.694 nan 8.240 nan 0.000 0.485 70 D N 1.479 121.993 120.400 0.191 0.000 2.388 70 D HA 0.236 4.876 4.640 0.000 0.000 0.221 70 D C 0.465 176.850 176.300 0.141 0.000 1.133 70 D CA -0.294 53.789 54.000 0.138 0.000 0.831 70 D CB 0.394 41.216 40.800 0.036 0.000 0.962 70 D HN 0.272 nan 8.370 nan 0.000 0.502 71 S N 0.513 116.327 115.700 0.189 0.000 2.414 71 S HA -0.005 4.465 4.470 0.000 0.000 0.290 71 S C 1.142 175.815 174.600 0.121 0.000 1.160 71 S CA -0.493 57.807 58.200 0.167 0.000 1.069 71 S CB 0.906 64.226 63.200 0.200 0.000 1.012 71 S HN 0.359 nan 8.310 nan 0.000 0.510 72 Q N 4.306 124.157 119.800 0.085 0.000 2.170 72 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 72 Q C 1.261 177.286 176.000 0.042 0.000 0.976 72 Q CA 1.642 57.451 55.803 0.011 0.000 0.858 72 Q CB -0.216 28.539 28.738 0.029 0.000 0.907 72 Q HN 0.984 nan 8.270 nan 0.000 0.433 73 Y N 0.246 120.568 120.300 0.036 0.000 2.133 73 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 73 Y C 2.007 178.002 175.900 0.158 0.000 1.134 73 Y CA 1.497 59.682 58.100 0.142 0.000 1.133 73 Y CB -0.590 38.000 38.460 0.216 0.000 0.987 73 Y HN -0.061 nan 8.280 nan 0.000 0.502 74 V N 1.356 121.310 119.914 0.067 0.000 2.287 74 V HA -0.354 3.766 4.120 0.000 0.000 0.248 74 V C 2.583 178.552 176.094 -0.209 0.000 1.053 74 V CA 2.404 64.688 62.300 -0.026 0.000 1.027 74 V CB -0.867 31.006 31.823 0.083 0.000 0.646 74 V HN 0.399 nan 8.190 nan 0.000 0.447 75 R N -0.089 120.168 120.500 -0.406 0.000 2.082 75 R HA -0.235 4.105 4.340 0.000 0.000 0.234 75 R C 2.416 178.173 176.300 -0.906 0.000 1.136 75 R CA 2.211 57.633 56.100 -1.130 0.000 0.935 75 R CB -0.385 29.226 30.300 -1.148 0.000 0.842 75 R HN 0.589 nan 8.270 nan 0.000 0.430 76 Q N -0.708 118.674 119.800 -0.696 0.000 2.077 76 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 76 Q C 2.144 177.373 176.000 -1.285 0.000 0.989 76 Q CA 1.692 56.928 55.803 -0.944 0.000 0.853 76 Q CB -0.323 27.903 28.738 -0.854 0.000 0.907 76 Q HN 0.644 nan 8.270 nan 0.000 0.418 77 G N 0.803 109.098 108.800 -0.842 0.000 2.402 77 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 77 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 77 G C 1.387 175.958 174.900 -0.548 0.000 1.162 77 G CA 0.442 45.170 45.100 -0.620 0.000 0.777 77 G HN 0.159 nan 8.290 nan 0.000 0.539 78 I N 1.948 122.306 120.570 -0.353 0.000 2.353 78 I HA -0.086 4.084 4.170 0.000 0.000 0.248 78 I C 2.958 178.863 176.117 -0.353 0.000 1.119 78 I CA 1.981 63.104 61.300 -0.295 0.000 1.417 78 I CB -1.195 36.543 38.000 -0.438 0.000 1.078 78 I HN 0.367 nan 8.210 nan 0.000 0.421 79 T N -2.961 111.294 114.554 -0.499 0.000 3.037 79 T HA 0.068 4.418 4.350 0.000 0.000 0.251 79 T C 1.529 175.960 174.700 -0.449 0.000 1.079 79 T CA 0.326 62.178 62.100 -0.412 0.000 1.067 79 T CB 0.245 68.849 68.868 -0.441 0.000 0.948 79 T HN 0.336 nan 8.240 nan 0.000 0.496 80 Q N -1.651 117.752 119.800 -0.662 0.000 2.210 80 Q HA 0.255 4.596 4.340 0.000 0.000 0.252 80 Q C 0.811 176.441 176.000 -0.617 0.000 0.811 80 Q CA -0.232 55.168 55.803 -0.672 0.000 0.953 80 Q CB 0.717 28.941 28.738 -0.858 0.000 1.136 80 Q HN 0.526 nan 8.270 nan 0.000 0.491 81 W N -0.780 120.102 121.300 -0.697 0.000 3.283 81 W HA 0.240 4.900 4.660 0.000 0.000 0.235 81 W C 1.539 177.271 176.519 -1.312 0.000 1.123 81 W CA -0.542 56.081 57.345 -1.202 0.000 1.534 81 W CB -0.653 27.663 29.460 -1.908 0.000 0.839 81 W HN 0.035 nan 8.180 nan 0.000 0.734 82 I N 1.499 121.638 120.570 -0.719 0.000 2.300 82 I HA -0.362 3.808 4.170 0.000 0.000 0.252 82 I C 2.550 178.565 176.117 -0.171 0.000 1.119 82 I CA 2.321 63.446 61.300 -0.292 0.000 1.384 82 I CB -0.679 37.282 38.000 -0.065 0.000 1.062 82 I HN -0.017 nan 8.210 nan 0.000 0.426 83 H N 0.816 119.721 119.070 -0.274 0.000 2.270 83 H HA -0.119 4.437 4.556 0.000 0.000 0.299 83 H C 2.045 177.252 175.328 -0.202 0.000 1.077 83 H CA 2.335 58.266 56.048 -0.195 0.000 1.294 83 H CB -0.344 29.318 29.762 -0.168 0.000 1.371 83 H HN 0.352 nan 8.280 nan 0.000 0.491 84 N N -0.356 118.125 118.700 -0.364 0.000 2.244 84 N HA -0.150 4.590 4.740 0.000 0.000 0.183 84 N C 1.723 177.103 175.510 -0.217 0.000 1.016 84 N CA 0.879 53.716 53.050 -0.354 0.000 0.866 84 N CB -0.312 38.029 38.487 -0.244 0.000 0.980 84 N HN 0.464 nan 8.380 nan 0.000 0.430 85 W N 1.985 123.088 121.300 -0.329 0.000 2.358 85 W HA -0.021 4.639 4.660 0.000 0.000 0.303 85 W C 1.987 178.040 176.519 -0.778 0.000 1.208 85 W CA 0.594 57.675 57.345 -0.440 0.000 1.274 85 W CB -0.613 28.612 29.460 -0.392 0.000 1.138 85 W HN 0.132 nan 8.180 nan 0.000 0.515 86 K N -0.339 119.703 120.400 -0.596 0.000 2.365 86 K HA 0.058 4.378 4.320 0.000 0.000 0.199 86 K C 1.973 178.325 176.600 -0.413 0.000 1.045 86 K CA 1.001 56.855 56.287 -0.721 0.000 0.962 86 K CB -0.176 32.057 32.500 -0.445 0.000 0.759 86 K HN -0.021 nan 8.250 nan 0.000 0.469 87 A N 1.050 123.669 122.820 -0.336 0.000 2.195 87 A HA 0.038 4.359 4.320 0.000 0.000 0.210 87 A C 1.193 178.671 177.584 -0.176 0.000 1.165 87 A CA 0.284 52.171 52.037 -0.249 0.000 0.806 87 A CB 0.150 18.964 19.000 -0.309 0.000 0.847 87 A HN 0.118 nan 8.150 nan 0.000 0.482 88 R N -0.875 119.523 120.500 -0.171 0.000 2.767 88 R HA 0.311 4.651 4.340 0.000 0.000 0.377 88 R C 0.876 177.134 176.300 -0.071 0.000 1.151 88 R CA 0.252 56.298 56.100 -0.090 0.000 1.046 88 R CB 0.119 30.395 30.300 -0.040 0.000 1.404 88 R HN 0.418 nan 8.270 nan 0.000 0.580 89 G N 0.927 109.660 108.800 -0.112 0.000 2.309 89 G HA2 -0.302 3.658 3.960 0.000 0.000 0.286 89 G HA3 -0.302 3.658 3.960 0.000 0.000 0.286 89 G C -0.181 174.808 174.900 0.148 0.000 1.002 89 G CA 0.760 45.857 45.100 -0.005 0.000 0.786 89 G HN 0.718 nan 8.290 nan 0.000 0.511 90 W N -3.107 118.189 121.300 -0.007 0.000 3.193 90 W HA -0.120 4.540 4.660 0.000 0.000 0.344 90 W C 0.488 176.916 176.519 -0.151 0.000 1.336 90 W CA 0.362 57.653 57.345 -0.089 0.000 0.647 90 W CB -1.690 27.708 29.460 -0.104 0.000 2.441 90 W HN 0.390 nan 8.180 nan 0.000 1.193 91 K N -0.041 120.388 120.400 0.049 0.000 2.259 91 K HA 0.621 4.941 4.320 0.000 0.000 0.252 91 K C 0.858 177.488 176.600 0.049 0.000 0.936 91 K CA -0.219 56.078 56.287 0.017 0.000 0.810 91 K CB 1.077 33.587 32.500 0.017 0.000 1.143 91 K HN 0.020 nan 8.250 nan 0.000 0.427 92 T N -0.795 113.771 114.554 0.021 0.000 2.625 92 T HA 0.032 4.382 4.350 0.000 0.000 0.357 92 T C 1.538 176.268 174.700 0.049 0.000 1.053 92 T CA 0.161 62.302 62.100 0.068 0.000 1.037 92 T CB 0.120 68.992 68.868 0.006 0.000 1.123 92 T HN 0.493 nan 8.240 nan 0.000 0.520 93 A N 0.976 123.811 122.820 0.025 0.000 1.997 93 A HA -0.157 4.163 4.320 0.000 0.000 0.221 93 A C 1.804 179.385 177.584 -0.004 0.000 1.172 93 A CA 2.218 54.256 52.037 0.001 0.000 0.645 93 A CB -1.134 17.858 19.000 -0.012 0.000 0.813 93 A HN 0.992 nan 8.150 nan 0.000 0.454 94 D N -2.438 117.959 120.400 -0.004 0.000 2.685 94 D HA 0.137 4.777 4.640 0.000 0.000 0.257 94 D C 0.875 177.171 176.300 -0.006 0.000 1.472 94 D CA 0.679 54.675 54.000 -0.008 0.000 1.125 94 D CB -0.168 40.626 40.800 -0.011 0.000 0.969 94 D HN 0.109 nan 8.370 nan 0.000 0.281 95 K N -1.048 119.347 120.400 -0.008 0.000 2.608 95 K HA 0.211 4.531 4.320 0.000 0.000 0.209 95 K C -0.055 176.538 176.600 -0.012 0.000 1.369 95 K CA -0.277 56.006 56.287 -0.007 0.000 1.029 95 K CB 1.553 34.049 32.500 -0.007 0.000 1.139 95 K HN 0.092 nan 8.250 nan 0.000 0.623 96 K N 2.374 122.763 120.400 -0.018 0.000 2.295 96 K HA 0.194 4.514 4.320 0.000 0.000 0.270 96 K C -2.516 174.057 176.600 -0.044 0.000 1.011 96 K CA -1.502 54.767 56.287 -0.030 0.000 0.953 96 K CB 0.351 32.830 32.500 -0.035 0.000 0.956 96 K HN -0.168 nan 8.250 nan 0.000 0.477 97 P HA -0.066 nan 4.420 nan 0.000 0.270 97 P C -0.714 176.505 177.300 -0.135 0.000 1.223 97 P CA -0.316 62.739 63.100 -0.075 0.000 0.785 97 P CB 0.463 32.123 31.700 -0.067 0.000 0.923 98 V N -1.120 118.664 119.914 -0.216 0.000 2.539 98 V HA 0.388 4.508 4.120 0.000 0.000 0.292 98 V C 0.082 176.022 176.094 -0.257 0.000 1.045 98 V CA -1.003 61.060 62.300 -0.395 0.000 0.945 98 V CB 0.646 31.923 31.823 -0.911 0.000 0.993 98 V HN 0.313 nan 8.190 nan 0.000 0.464 99 K N 3.635 123.926 120.400 -0.181 0.000 2.451 99 K HA 0.162 4.482 4.320 0.000 0.000 0.280 99 K C 0.431 177.119 176.600 0.148 0.000 1.020 99 K CA 0.388 56.675 56.287 -0.000 0.000 1.008 99 K CB -0.177 32.372 32.500 0.081 0.000 0.917 99 K HN 0.828 nan 8.250 nan 0.000 0.478 100 N N 0.815 119.594 118.700 0.133 0.000 2.725 100 N HA -0.192 4.548 4.740 0.000 0.000 0.249 100 N C 0.681 176.313 175.510 0.203 0.000 1.103 100 N CA 0.728 53.884 53.050 0.176 0.000 0.707 100 N CB -1.319 37.336 38.487 0.280 0.000 1.043 100 N HN 0.470 nan 8.380 nan 0.000 0.553 101 V N 1.025 120.957 119.914 0.031 0.000 2.490 101 V HA -0.254 3.866 4.120 0.000 0.000 0.250 101 V C 2.250 178.228 176.094 -0.193 0.000 1.061 101 V CA 2.660 64.891 62.300 -0.117 0.000 1.064 101 V CB -0.080 31.604 31.823 -0.232 0.000 0.670 101 V HN 0.481 nan 8.190 nan 0.000 0.461 102 D N -0.280 120.040 120.400 -0.132 0.000 2.097 102 D HA -0.232 4.408 4.640 0.000 0.000 0.195 102 D C 2.060 178.283 176.300 -0.129 0.000 0.989 102 D CA 1.883 55.797 54.000 -0.145 0.000 0.827 102 D CB -0.601 40.140 40.800 -0.098 0.000 0.966 102 D HN 0.507 nan 8.370 nan 0.000 0.456 103 L N -1.249 119.911 121.223 -0.105 0.000 2.109 103 L HA -0.013 4.327 4.340 0.000 0.000 0.207 103 L C 2.700 179.487 176.870 -0.138 0.000 1.086 103 L CA 0.743 55.494 54.840 -0.148 0.000 0.760 103 L CB -0.497 41.439 42.059 -0.204 0.000 0.910 103 L HN 0.053 nan 8.230 nan 0.000 0.437 104 W N 0.534 121.793 121.300 -0.068 0.000 2.363 104 W HA -0.194 4.466 4.660 0.000 0.000 0.296 104 W C 2.721 179.194 176.519 -0.076 0.000 1.212 104 W CA 0.850 58.200 57.345 0.009 0.000 1.260 104 W CB -0.125 29.382 29.460 0.078 0.000 1.131 104 W HN 0.179 nan 8.180 nan 0.000 0.530 105 Q N -0.350 119.353 119.800 -0.162 0.000 2.172 105 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 105 Q C 2.217 178.191 176.000 -0.045 0.000 0.964 105 Q CA 1.046 56.678 55.803 -0.285 0.000 0.855 105 Q CB -0.272 28.125 28.738 -0.569 0.000 0.918 105 Q HN 0.301 nan 8.270 nan 0.000 0.444 106 R N 0.414 120.884 120.500 -0.050 0.000 2.090 106 R HA -0.112 4.228 4.340 0.000 0.000 0.228 106 R C 2.162 178.480 176.300 0.030 0.000 1.110 106 R CA 0.633 56.720 56.100 -0.022 0.000 0.973 106 R CB -0.062 30.205 30.300 -0.056 0.000 0.869 106 R HN 0.187 nan 8.270 nan 0.000 0.440 107 L N 1.076 122.334 121.223 0.057 0.000 2.056 107 L HA -0.132 4.208 4.340 0.000 0.000 0.207 107 L C 1.720 178.720 176.870 0.218 0.000 1.078 107 L CA 2.179 57.089 54.840 0.118 0.000 0.749 107 L CB -0.618 41.511 42.059 0.118 0.000 0.901 107 L HN 0.154 nan 8.230 nan 0.000 0.433 108 D N -0.396 120.182 120.400 0.296 0.000 2.104 108 D HA -0.222 4.418 4.640 0.000 0.000 0.194 108 D C 2.110 178.548 176.300 0.231 0.000 0.994 108 D CA 1.601 55.807 54.000 0.343 0.000 0.830 108 D CB -0.084 41.004 40.800 0.479 0.000 0.959 108 D HN 0.460 nan 8.370 nan 0.000 0.452 109 A N 0.515 123.436 122.820 0.168 0.000 1.877 109 A HA 0.005 4.325 4.320 0.000 0.000 0.216 109 A C 2.425 180.061 177.584 0.087 0.000 1.186 109 A CA 2.538 54.642 52.037 0.110 0.000 0.620 109 A CB -1.191 17.849 19.000 0.067 0.000 0.822 109 A HN 0.338 nan 8.150 nan 0.000 0.443 110 A N -0.258 122.615 122.820 0.088 0.000 1.902 110 A HA -0.066 4.254 4.320 0.000 0.000 0.217 110 A C 2.174 179.835 177.584 0.129 0.000 1.181 110 A CA 1.562 53.649 52.037 0.085 0.000 0.623 110 A CB -0.655 18.385 19.000 0.066 0.000 0.818 110 A HN 0.487 nan 8.150 nan 0.000 0.443 111 L N -0.654 120.662 121.223 0.156 0.000 2.083 111 L HA -0.123 4.217 4.340 0.000 0.000 0.209 111 L C 2.675 179.618 176.870 0.122 0.000 1.083 111 L CA 0.996 55.937 54.840 0.167 0.000 0.752 111 L CB -0.795 41.411 42.059 0.245 0.000 0.899 111 L HN 0.487 nan 8.230 nan 0.000 0.433 112 G N -1.109 107.754 108.800 0.106 0.000 2.586 112 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 112 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 112 G C 1.436 176.336 174.900 -0.001 0.000 1.128 112 G CA 0.178 45.317 45.100 0.065 0.000 0.774 112 G HN 0.295 nan 8.290 nan 0.000 0.543 113 Q N -0.147 119.604 119.800 -0.082 0.000 2.319 113 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 113 Q C 0.118 175.815 176.000 -0.505 0.000 0.896 113 Q CA 0.432 56.075 55.803 -0.266 0.000 0.942 113 Q CB 0.464 28.920 28.738 -0.471 0.000 1.083 113 Q HN 0.592 nan 8.270 nan 0.000 0.510 114 H N -0.960 118.160 119.070 0.084 0.000 2.960 114 H HA 0.362 4.918 4.556 0.000 0.000 0.338 114 H C -0.618 174.703 175.328 -0.012 0.000 1.261 114 H CA -0.667 55.404 56.048 0.037 0.000 1.136 114 H CB 0.827 30.572 29.762 -0.027 0.000 1.875 114 H HN -0.096 nan 8.280 nan 0.000 0.550 115 Q N 1.296 121.159 119.800 0.105 0.000 2.331 115 Q HA 0.370 4.710 4.340 0.000 0.000 0.257 115 Q C -0.344 175.636 176.000 -0.033 0.000 0.957 115 Q CA -0.509 55.306 55.803 0.021 0.000 0.923 115 Q CB 1.338 30.078 28.738 0.004 0.000 1.212 115 Q HN 0.230 nan 8.270 nan 0.000 0.443 116 I N 2.484 123.015 120.570 -0.065 0.000 2.460 116 I HA 0.375 4.546 4.170 0.000 0.000 0.298 116 I C -0.167 175.827 176.117 -0.205 0.000 0.989 116 I CA -0.520 60.658 61.300 -0.202 0.000 1.173 116 I CB 1.519 39.353 38.000 -0.276 0.000 1.338 116 I HN 0.514 nan 8.210 nan 0.000 0.456 117 K N 5.808 126.016 120.400 -0.319 0.000 2.604 117 K HA 0.339 4.659 4.320 0.000 0.000 0.247 117 K C -1.711 174.667 176.600 -0.369 0.000 0.956 117 K CA -0.444 55.704 56.287 -0.231 0.000 0.896 117 K CB 1.083 33.485 32.500 -0.164 0.000 1.131 117 K HN 0.413 nan 8.250 nan 0.000 0.440 118 W N 2.516 123.623 121.300 -0.323 0.000 2.272 118 W HA 0.241 4.902 4.660 0.000 0.000 0.318 118 W C 0.132 176.175 176.519 -0.793 0.000 1.255 118 W CA -0.256 56.699 57.345 -0.649 0.000 1.200 118 W CB 1.054 29.955 29.460 -0.932 0.000 1.170 118 W HN 0.497 nan 8.180 nan 0.000 0.549 119 E N 3.021 122.895 120.200 -0.543 0.000 2.279 119 E HA 0.221 4.571 4.350 0.000 0.000 0.252 119 E C -1.559 174.870 176.600 -0.285 0.000 0.894 119 E CA -0.729 55.441 56.400 -0.384 0.000 0.785 119 E CB 0.546 30.149 29.700 -0.161 0.000 1.237 119 E HN 0.432 nan 8.360 nan 0.000 0.418 120 W N 5.603 126.983 121.300 0.134 0.000 2.437 120 W HA 0.321 4.981 4.660 0.000 0.000 0.312 120 W C 0.365 176.925 176.519 0.068 0.000 1.242 120 W CA -0.804 56.595 57.345 0.090 0.000 1.340 120 W CB 0.479 29.962 29.460 0.039 0.000 1.327 120 W HN 0.205 nan 8.180 nan 0.000 0.476 127 H N 1.484 120.550 119.070 -0.007 0.000 2.423 127 H HA 0.442 4.998 4.556 0.000 0.000 0.237 127 H C -2.000 173.277 175.328 -0.086 0.000 1.391 127 H CA -1.552 54.478 56.048 -0.030 0.000 1.453 127 H CB 1.868 31.642 29.762 0.020 0.000 1.484 127 H HN 0.125 nan 8.280 nan 0.000 0.505 128 P HA -0.208 nan 4.420 nan 0.000 0.214 128 P C 1.071 178.278 177.300 -0.154 0.000 1.163 128 P CA 1.404 64.448 63.100 -0.093 0.000 0.889 128 P CB 0.546 32.179 31.700 -0.112 0.000 0.790 129 E N -0.679 119.318 120.200 -0.339 0.000 2.077 129 E HA -0.184 4.166 4.350 0.000 0.000 0.193 129 E C 1.757 178.202 176.600 -0.259 0.000 0.989 129 E CA 1.450 57.547 56.400 -0.506 0.000 0.800 129 E CB -1.018 27.792 29.700 -1.484 0.000 0.746 129 E HN 0.356 nan 8.360 nan 0.000 0.452 130 N N 0.531 119.145 118.700 -0.143 0.000 2.188 130 N HA -0.114 4.626 4.740 0.000 0.000 0.184 130 N C 1.458 176.991 175.510 0.039 0.000 1.018 130 N CA 1.179 54.255 53.050 0.043 0.000 0.858 130 N CB 0.001 38.553 38.487 0.108 0.000 0.989 130 N HN 0.225 nan 8.380 nan 0.000 0.426 131 E N 0.562 120.775 120.200 0.021 0.000 2.110 131 E HA -0.118 4.232 4.350 0.000 0.000 0.193 131 E C 1.867 178.475 176.600 0.013 0.000 0.988 131 E CA 0.782 57.196 56.400 0.024 0.000 0.804 131 E CB -0.041 29.671 29.700 0.020 0.000 0.745 131 E HN 0.342 nan 8.360 nan 0.000 0.458 132 R N 0.164 120.658 120.500 -0.011 0.000 2.096 132 R HA -0.087 4.253 4.340 0.000 0.000 0.235 132 R C 2.448 178.762 176.300 0.023 0.000 1.127 132 R CA 1.163 57.259 56.100 -0.007 0.000 0.968 132 R CB -0.371 29.909 30.300 -0.035 0.000 0.861 132 R HN 0.237 nan 8.270 nan 0.000 0.440 133 C N 0.322 119.652 119.300 0.049 0.000 2.440 133 C HA -0.091 4.369 4.460 0.000 0.000 0.278 133 C C 2.294 177.336 174.990 0.088 0.000 1.295 133 C CA 0.737 59.812 59.018 0.096 0.000 1.738 133 C CB -0.727 27.102 27.740 0.148 0.000 1.987 133 C HN 0.540 nan 8.230 nan 0.000 0.492 134 D N 0.642 121.085 120.400 0.072 0.000 2.117 134 D HA -0.145 4.495 4.640 0.000 0.000 0.197 134 D C 2.188 178.514 176.300 0.044 0.000 0.987 134 D CA 1.346 55.383 54.000 0.063 0.000 0.829 134 D CB -0.211 40.621 40.800 0.053 0.000 0.961 134 D HN 0.428 nan 8.370 nan 0.000 0.460 135 E N -0.116 120.103 120.200 0.031 0.000 2.058 135 E HA -0.159 4.191 4.350 0.000 0.000 0.194 135 E C 2.450 179.058 176.600 0.013 0.000 0.997 135 E CA 0.722 57.132 56.400 0.017 0.000 0.801 135 E CB -0.257 29.448 29.700 0.009 0.000 0.746 135 E HN 0.433 nan 8.360 nan 0.000 0.450 136 L N 0.367 121.602 121.223 0.019 0.000 2.083 136 L HA -0.180 4.160 4.340 0.000 0.000 0.209 136 L C 2.583 179.452 176.870 -0.003 0.000 1.083 136 L CA 1.064 55.908 54.840 0.007 0.000 0.752 136 L CB -0.451 41.623 42.059 0.025 0.000 0.899 136 L HN 0.083 nan 8.230 nan 0.000 0.433 137 A N 0.175 123.012 122.820 0.028 0.000 1.873 137 A HA -0.186 4.134 4.320 0.000 0.000 0.215 137 A C 2.376 179.969 177.584 0.015 0.000 1.186 137 A CA 1.366 53.423 52.037 0.032 0.000 0.616 137 A CB -0.433 18.619 19.000 0.086 0.000 0.823 137 A HN 0.280 nan 8.150 nan 0.000 0.442 138 R N -0.413 120.099 120.500 0.019 0.000 2.080 138 R HA -0.128 4.212 4.340 0.000 0.000 0.236 138 R C 2.491 178.789 176.300 -0.003 0.000 1.137 138 R CA 1.399 57.506 56.100 0.011 0.000 0.943 138 R CB -0.566 29.741 30.300 0.013 0.000 0.846 138 R HN 0.506 nan 8.270 nan 0.000 0.431 139 A N 1.188 124.002 122.820 -0.011 0.000 1.940 139 A HA -0.177 4.143 4.320 0.000 0.000 0.219 139 A C 2.373 179.935 177.584 -0.036 0.000 1.176 139 A CA 1.844 53.868 52.037 -0.022 0.000 0.631 139 A CB -0.728 18.257 19.000 -0.024 0.000 0.814 139 A HN 0.444 nan 8.150 nan 0.000 0.446 140 A N -0.168 122.623 122.820 -0.049 0.000 1.877 140 A HA 0.153 4.473 4.320 0.000 0.000 0.216 140 A C 2.527 180.082 177.584 -0.049 0.000 1.186 140 A CA 2.136 54.127 52.037 -0.078 0.000 0.620 140 A CB -1.082 17.841 19.000 -0.129 0.000 0.822 140 A HN 1.124 nan 8.150 nan 0.000 0.443 141 A N -1.103 121.706 122.820 -0.019 0.000 1.940 141 A HA -0.125 4.195 4.320 0.000 0.000 0.219 141 A C 2.055 179.633 177.584 -0.010 0.000 1.176 141 A CA 1.942 53.978 52.037 -0.001 0.000 0.631 141 A CB -0.445 18.562 19.000 0.011 0.000 0.814 141 A HN 0.418 nan 8.150 nan 0.000 0.446 142 M N -0.786 118.805 119.600 -0.015 0.000 2.562 142 M HA 0.038 4.518 4.480 0.000 0.000 0.257 142 M C 0.882 177.169 176.300 -0.022 0.000 1.099 142 M CA 0.773 56.064 55.300 -0.015 0.000 1.099 142 M CB -1.121 31.471 32.600 -0.013 0.000 1.427 142 M HN 0.610 nan 8.290 nan 0.000 0.489 143 N N 0.913 119.593 118.700 -0.033 0.000 2.646 143 N HA 0.151 4.891 4.740 0.000 0.000 0.296 143 N C -2.668 172.806 175.510 -0.060 0.000 1.886 143 N CA -0.936 52.089 53.050 -0.041 0.000 0.855 143 N CB 1.428 39.889 38.487 -0.043 0.000 1.336 143 N HN -0.032 nan 8.380 nan 0.000 0.496 144 P HA 0.040 nan 4.420 nan 0.000 0.268 144 P C 0.323 177.564 177.300 -0.097 0.000 1.208 144 P CA 0.459 63.509 63.100 -0.083 0.000 0.777 144 P CB 1.493 33.169 31.700 -0.040 0.000 0.875 145 T N -1.761 112.700 114.554 -0.155 0.000 3.073 145 T HA 0.242 4.592 4.350 0.000 0.000 0.264 145 T C 0.541 175.148 174.700 -0.155 0.000 0.893 145 T CA -0.158 61.864 62.100 -0.130 0.000 0.863 145 T CB -0.155 68.641 68.868 -0.121 0.000 1.247 145 T HN 0.187 nan 8.240 nan 0.000 0.546 146 L N 1.193 122.247 121.223 -0.281 0.000 2.332 146 L HA 0.687 5.027 4.340 0.000 0.000 0.269 146 L C -0.163 176.665 176.870 -0.070 0.000 1.016 146 L CA -1.137 53.540 54.840 -0.271 0.000 0.809 146 L CB 1.910 43.604 42.059 -0.608 0.000 1.280 146 L HN 0.187 nan 8.230 nan 0.000 0.447 147 E N 0.693 120.955 120.200 0.103 0.000 2.166 147 E HA 0.074 4.424 4.350 0.000 0.000 0.275 147 E C -1.268 175.558 176.600 0.376 0.000 0.941 147 E CA -0.678 55.846 56.400 0.207 0.000 0.784 147 E CB 1.491 31.262 29.700 0.118 0.000 1.115 147 E HN 0.438 nan 8.360 nan 0.000 0.399 148 D N 3.671 124.271 120.400 0.333 0.000 2.517 148 D HA 0.064 4.704 4.640 0.000 0.000 0.220 148 D C 0.535 176.908 176.300 0.120 0.000 1.158 148 D CA 0.059 54.145 54.000 0.144 0.000 0.992 148 D CB 0.381 41.158 40.800 -0.038 0.000 1.058 148 D HN 0.406 nan 8.370 nan 0.000 0.516 149 T N 1.498 116.120 114.554 0.113 0.000 2.721 149 T HA -0.155 4.195 4.350 0.000 0.000 0.268 149 T C 1.671 176.401 174.700 0.049 0.000 1.038 149 T CA 1.651 63.797 62.100 0.076 0.000 1.145 149 T CB -0.042 68.863 68.868 0.062 0.000 0.858 149 T HN 0.536 nan 8.240 nan 0.000 0.459 150 G N -0.828 107.992 108.800 0.033 0.000 2.985 150 G HA2 0.083 4.043 3.960 0.000 0.000 0.209 150 G HA3 0.083 4.043 3.960 0.000 0.000 0.209 150 G C 0.233 175.155 174.900 0.036 0.000 1.165 150 G CA -0.484 44.623 45.100 0.011 0.000 0.776 150 G HN 0.604 nan 8.290 nan 0.000 0.541 151 Y N 1.849 122.123 120.300 -0.043 0.000 2.465 151 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 151 Y C 0.231 176.116 175.900 -0.024 0.000 1.102 151 Y CA -0.209 57.869 58.100 -0.037 0.000 1.358 151 Y CB 0.500 38.940 38.460 -0.033 0.000 1.213 151 Y HN 0.036 nan 8.280 nan 0.000 0.525 152 Q N 0.000 119.383 119.800 -0.694 0.000 2.315 152 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 152 Q CA 0.000 55.442 55.803 -0.602 0.000 1.022 152 Q CB 0.000 28.576 28.738 -0.269 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481