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 1tol_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVEScLAK SHTENSFTNV WKDDKTLDRY ANYEGcLWNA TGVVVcTGDE DATA SEQUENCE TQcYGTWVPI GLAIPXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXSGADIN NYAGQIKSAI ESKFYDASSY DATA SEQUENCE AGKTcTLRIK LAPDGMLLDI KPEGGDPALc QAALAAAKLA KIPKPPSQAV DATA SEQUENCE YEVFKNAPLD FKPAAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 E N 1.070 121.261 120.200 -0.014 0.000 2.349 2 E HA 0.503 4.854 4.350 0.000 0.000 0.265 2 E C 0.473 177.062 176.600 -0.018 0.000 1.064 2 E CA 0.221 56.612 56.400 -0.015 0.000 0.886 2 E CB 1.222 30.911 29.700 -0.019 0.000 1.036 2 E HN 0.822 nan 8.360 nan 0.000 0.413 3 T N -2.635 111.908 114.554 -0.018 0.000 2.897 3 T HA 0.162 4.512 4.350 0.000 0.000 0.278 3 T C 1.163 175.846 174.700 -0.030 0.000 0.981 3 T CA -0.713 61.375 62.100 -0.020 0.000 0.973 3 T CB 1.225 70.084 68.868 -0.015 0.000 1.092 3 T HN 0.194 nan 8.240 nan 0.000 0.543 4 V N 0.284 120.180 119.914 -0.030 0.000 2.490 4 V HA -0.109 4.011 4.120 0.000 0.000 0.250 4 V C 2.399 178.469 176.094 -0.041 0.000 1.061 4 V CA 2.507 64.783 62.300 -0.040 0.000 1.064 4 V CB -0.828 30.975 31.823 -0.033 0.000 0.670 4 V HN 1.049 nan 8.190 nan 0.000 0.461 5 E N -0.254 119.930 120.200 -0.028 0.000 2.358 5 E HA -0.123 4.227 4.350 0.000 0.000 0.195 5 E C 2.144 178.731 176.600 -0.021 0.000 1.010 5 E CA 1.042 57.429 56.400 -0.022 0.000 0.856 5 E CB -0.043 29.650 29.700 -0.013 0.000 0.795 5 E HN 0.853 nan 8.360 nan 0.000 0.504 6 S N -0.602 115.084 115.700 -0.022 0.000 2.406 6 S HA -0.091 4.380 4.470 0.000 0.000 0.224 6 S C 2.202 176.786 174.600 -0.027 0.000 1.030 6 S CA 0.580 58.772 58.200 -0.014 0.000 0.958 6 S CB -0.492 62.704 63.200 -0.007 0.000 0.811 6 S HN 0.359 nan 8.310 nan 0.000 0.489 7 c N 1.866 120.432 118.600 -0.058 0.000 2.413 7 c HA 0.059 4.629 4.570 0.000 0.000 0.276 7 c C 2.613 176.617 174.090 -0.143 0.000 1.236 7 c CA 0.825 57.080 56.329 -0.123 0.000 1.735 7 c CB -1.608 40.806 42.510 -0.160 0.000 2.031 7 c HN 0.598 nan 8.230 nan 0.000 0.474 8 L N 0.635 121.801 121.223 -0.094 0.000 2.362 8 L HA -0.080 4.260 4.340 0.000 0.000 0.219 8 L C 2.491 179.351 176.870 -0.016 0.000 1.134 8 L CA 1.102 55.902 54.840 -0.066 0.000 0.807 8 L CB -0.488 41.548 42.059 -0.038 0.000 0.927 8 L HN 0.360 nan 8.230 nan 0.000 0.447 9 A N -0.816 121.999 122.820 -0.008 0.000 2.238 9 A HA 0.053 4.373 4.320 0.000 0.000 0.210 9 A C 0.955 178.571 177.584 0.052 0.000 1.179 9 A CA -0.060 51.991 52.037 0.023 0.000 0.827 9 A CB -0.039 18.971 19.000 0.017 0.000 0.856 9 A HN 0.175 nan 8.150 nan 0.000 0.488 10 K N 1.259 121.691 120.400 0.053 0.000 2.319 10 K HA 0.256 4.576 4.320 0.000 0.000 0.265 10 K C -0.009 176.731 176.600 0.234 0.000 1.000 10 K CA -0.137 56.240 56.287 0.151 0.000 0.943 10 K CB 0.439 33.062 32.500 0.205 0.000 0.950 10 K HN 0.239 nan 8.250 nan 0.000 0.485 11 S N 1.568 117.415 115.700 0.246 0.000 2.568 11 S HA -0.004 4.467 4.470 0.000 0.000 0.282 11 S C -0.028 174.843 174.600 0.451 0.000 1.338 11 S CA -0.347 57.989 58.200 0.226 0.000 1.045 11 S CB 0.013 63.303 63.200 0.149 0.000 0.873 11 S HN 0.390 nan 8.310 nan 0.000 0.516 12 H N 0.896 120.110 119.070 0.240 0.000 2.707 12 H HA 0.339 4.895 4.556 0.000 0.000 0.359 12 H C 0.644 176.075 175.328 0.171 0.000 1.113 12 H CA -0.396 55.817 56.048 0.275 0.000 1.422 12 H CB 0.525 30.394 29.762 0.179 0.000 1.443 12 H HN 0.594 nan 8.280 nan 0.000 0.591 13 T N -0.052 114.649 114.554 0.245 0.000 2.893 13 T HA 0.272 4.622 4.350 0.000 0.000 0.293 13 T C -0.450 174.235 174.700 -0.026 0.000 1.027 13 T CA -1.279 60.837 62.100 0.027 0.000 0.988 13 T CB 2.176 70.937 68.868 -0.178 0.000 1.043 13 T HN 0.554 nan 8.240 nan 0.000 0.461 14 E N 2.654 122.806 120.200 -0.080 0.000 2.109 14 E HA 0.498 4.848 4.350 0.000 0.000 0.278 14 E C -0.470 175.888 176.600 -0.403 0.000 0.954 14 E CA -0.587 55.730 56.400 -0.139 0.000 0.779 14 E CB 1.212 30.919 29.700 0.012 0.000 1.093 14 E HN 0.886 nan 8.360 nan 0.000 0.401 15 N N -0.112 118.090 118.700 -0.829 0.000 3.465 15 N HA 0.138 4.878 4.740 0.000 0.000 0.244 15 N C -1.438 173.356 175.510 -1.194 0.000 1.454 15 N CA -0.860 51.520 53.050 -1.117 0.000 0.865 15 N CB 0.705 38.724 38.487 -0.781 0.000 1.439 15 N HN 0.242 nan 8.380 nan 0.000 0.480 16 S N -0.945 114.285 115.700 -0.785 0.000 2.578 16 S HA 0.794 5.264 4.470 0.000 0.000 0.301 16 S C -1.214 173.056 174.600 -0.550 0.000 1.091 16 S CA -0.701 57.276 58.200 -0.372 0.000 1.032 16 S CB 0.638 63.853 63.200 0.025 0.000 1.064 16 S HN 0.405 nan 8.310 nan 0.000 0.508 17 F N 0.785 120.587 119.950 -0.248 0.000 2.556 17 F HA 0.672 5.199 4.527 0.000 0.000 0.327 17 F C 1.070 176.798 175.800 -0.119 0.000 1.059 17 F CA -0.756 57.022 58.000 -0.370 0.000 0.953 17 F CB 2.089 40.672 39.000 -0.695 0.000 1.227 17 F HN 0.878 nan 8.300 nan 0.000 0.478 18 T N -1.888 112.748 114.554 0.136 0.000 2.910 18 T HA 0.334 4.685 4.350 0.000 0.000 0.279 18 T C 0.064 174.834 174.700 0.116 0.000 0.989 18 T CA -0.649 61.520 62.100 0.114 0.000 0.968 18 T CB 0.997 69.915 68.868 0.083 0.000 1.135 18 T HN 0.575 nan 8.240 nan 0.000 0.562 19 N N -0.964 117.815 118.700 0.131 0.000 2.747 19 N HA -0.125 4.615 4.740 0.000 0.000 0.249 19 N C -0.381 175.291 175.510 0.270 0.000 1.107 19 N CA 0.466 53.619 53.050 0.171 0.000 0.707 19 N CB -1.903 36.662 38.487 0.130 0.000 1.054 19 N HN 0.582 nan 8.380 nan 0.000 0.555 20 V N 0.551 120.613 119.914 0.246 0.000 2.686 20 V HA 0.397 4.517 4.120 0.000 0.000 0.295 20 V C 0.632 176.946 176.094 0.366 0.000 1.055 20 V CA -0.090 62.371 62.300 0.267 0.000 1.050 20 V CB 0.466 32.445 31.823 0.260 0.000 0.984 20 V HN 0.362 nan 8.190 nan 0.000 0.482 21 W N 3.734 125.152 121.300 0.196 0.000 2.950 21 W HA 0.787 5.447 4.660 0.000 0.000 0.340 21 W C -0.801 175.835 176.519 0.194 0.000 1.139 21 W CA -1.335 56.112 57.345 0.170 0.000 1.188 21 W CB 1.236 30.786 29.460 0.150 0.000 1.426 21 W HN 0.454 nan 8.180 nan 0.000 0.531 22 K N 1.513 122.094 120.400 0.302 0.000 2.156 22 K HA 0.197 4.517 4.320 0.000 0.000 0.250 22 K C -1.024 175.751 176.600 0.291 0.000 0.955 22 K CA -0.672 55.715 56.287 0.167 0.000 0.855 22 K CB 1.429 33.988 32.500 0.097 0.000 1.101 22 K HN 0.572 nan 8.250 nan 0.000 0.434 23 D N 2.579 123.114 120.400 0.224 0.000 2.441 23 D HA 0.074 4.714 4.640 0.000 0.000 0.221 23 D C -0.284 176.091 176.300 0.125 0.000 1.156 23 D CA -0.014 54.122 54.000 0.226 0.000 0.896 23 D CB 1.137 42.109 40.800 0.288 0.000 1.028 23 D HN 0.523 nan 8.370 nan 0.000 0.509 24 D N 2.299 122.768 120.400 0.116 0.000 2.392 24 D HA -0.096 4.544 4.640 0.000 0.000 0.228 24 D C 1.609 177.946 176.300 0.062 0.000 1.003 24 D CA 0.715 54.761 54.000 0.077 0.000 0.917 24 D CB 0.467 41.311 40.800 0.073 0.000 0.890 24 D HN 0.382 nan 8.370 nan 0.000 0.532 25 K N -0.408 120.036 120.400 0.073 0.000 2.065 25 K HA -0.076 4.244 4.320 0.000 0.000 0.211 25 K C 1.919 178.551 176.600 0.053 0.000 1.025 25 K CA 1.552 57.876 56.287 0.060 0.000 0.948 25 K CB -0.517 32.025 32.500 0.068 0.000 0.798 25 K HN 0.128 nan 8.250 nan 0.000 0.450 26 T N 0.049 114.643 114.554 0.065 0.000 2.849 26 T HA -0.071 4.280 4.350 0.000 0.000 0.270 26 T C 1.416 176.127 174.700 0.017 0.000 1.066 26 T CA 1.435 63.565 62.100 0.050 0.000 1.130 26 T CB -0.428 68.486 68.868 0.075 0.000 0.864 26 T HN 0.537 nan 8.240 nan 0.000 0.481 27 L N -0.496 120.735 121.223 0.013 0.000 4.800 27 L HA -0.129 4.211 4.340 0.000 0.000 0.412 27 L C -0.608 176.210 176.870 -0.087 0.000 1.063 27 L CA 0.306 55.135 54.840 -0.019 0.000 1.114 27 L CB -1.925 40.125 42.059 -0.016 0.000 2.089 27 L HN 0.354 nan 8.230 nan 0.000 0.686 28 D N 1.517 121.841 120.400 -0.127 0.000 2.372 28 D HA 0.342 4.982 4.640 0.000 0.000 0.243 28 D C 0.625 176.620 176.300 -0.508 0.000 1.121 28 D CA 0.265 54.045 54.000 -0.367 0.000 0.898 28 D CB 0.716 41.221 40.800 -0.490 0.000 1.202 28 D HN 0.181 nan 8.370 nan 0.000 0.428 29 R N 1.752 121.867 120.500 -0.641 0.000 2.534 29 R HA 0.475 4.815 4.340 0.000 0.000 0.301 29 R C -0.910 175.019 176.300 -0.618 0.000 0.961 29 R CA -0.744 55.062 56.100 -0.490 0.000 0.871 29 R CB 1.354 31.509 30.300 -0.242 0.000 1.170 29 R HN 0.390 nan 8.270 nan 0.000 0.446 30 Y N 0.015 120.115 120.300 -0.334 0.000 2.605 30 Y HA 0.755 5.305 4.550 0.000 0.000 0.343 30 Y C -0.163 175.387 175.900 -0.583 0.000 1.036 30 Y CA -0.915 56.904 58.100 -0.468 0.000 1.065 30 Y CB 2.522 40.367 38.460 -1.024 0.000 1.288 30 Y HN 0.719 nan 8.280 nan 0.000 0.481 31 A N 1.380 124.106 122.820 -0.157 0.000 2.604 31 A HA 0.614 4.934 4.320 0.000 0.000 0.295 31 A C -1.828 175.730 177.584 -0.042 0.000 1.067 31 A CA -1.013 50.885 52.037 -0.233 0.000 0.683 31 A CB 1.329 20.025 19.000 -0.505 0.000 1.281 31 A HN 0.653 nan 8.150 nan 0.000 0.407 32 N N 0.741 119.477 118.700 0.061 0.000 2.426 32 N HA 0.581 5.321 4.740 0.000 0.000 0.275 32 N C -1.712 173.787 175.510 -0.019 0.000 1.019 32 N CA 0.279 53.404 53.050 0.126 0.000 0.941 32 N CB 1.383 39.984 38.487 0.190 0.000 1.123 32 N HN 0.619 nan 8.380 nan 0.000 0.486 33 Y N 0.605 120.869 120.300 -0.060 0.000 2.399 33 Y HA 0.123 4.673 4.550 0.000 0.000 0.327 33 Y C -0.382 175.582 175.900 0.107 0.000 1.111 33 Y CA -0.756 57.237 58.100 -0.179 0.000 1.047 33 Y CB 0.833 38.882 38.460 -0.685 0.000 1.259 33 Y HN 0.667 nan 8.280 nan 0.000 0.434 34 E N 4.116 124.053 120.200 -0.440 0.000 2.269 34 E HA -0.267 4.084 4.350 0.000 0.000 0.223 34 E C 1.026 177.585 176.600 -0.069 0.000 1.244 34 E CA 1.102 57.314 56.400 -0.313 0.000 0.713 34 E CB -1.330 28.122 29.700 -0.414 0.000 1.178 34 E HN 1.342 nan 8.360 nan 0.000 0.370 35 G N -1.774 107.008 108.800 -0.031 0.000 2.162 35 G HA2 -0.395 3.565 3.960 0.000 0.000 0.260 35 G HA3 -0.395 3.565 3.960 0.000 0.000 0.260 35 G C 0.305 175.206 174.900 0.001 0.000 0.976 35 G CA 0.337 45.431 45.100 -0.010 0.000 0.655 35 G HN 0.476 nan 8.290 nan 0.000 0.533 36 c N -0.692 117.933 118.600 0.041 0.000 2.719 36 c HA 0.830 5.400 4.570 0.000 0.000 0.327 36 c C 0.162 174.210 174.090 -0.069 0.000 1.238 36 c CA -1.073 55.204 56.329 -0.086 0.000 1.727 36 c CB 1.557 43.904 42.510 -0.272 0.000 2.256 36 c HN 0.597 nan 8.230 nan 0.000 0.489 37 L N 1.670 122.783 121.223 -0.183 0.000 2.282 37 L HA 0.635 4.976 4.340 0.000 0.000 0.288 37 L C -1.414 175.365 176.870 -0.151 0.000 1.033 37 L CA 0.051 54.860 54.840 -0.052 0.000 0.807 37 L CB 0.245 42.296 42.059 -0.014 0.000 1.209 37 L HN 0.732 nan 8.230 nan 0.000 0.423 38 W N 4.442 125.820 121.300 0.130 0.000 2.689 38 W HA 0.505 5.165 4.660 0.001 0.000 0.340 38 W C 0.008 176.804 176.519 0.463 0.000 1.060 38 W CA -0.409 57.110 57.345 0.290 0.000 1.218 38 W CB 1.181 30.840 29.460 0.332 0.000 1.410 38 W HN 0.539 nan 8.180 nan 0.000 0.528 39 N N 1.157 120.224 118.700 0.611 0.000 2.321 39 N HA 0.663 5.403 4.740 0.000 0.000 0.299 39 N C -1.165 174.316 175.510 -0.048 0.000 1.048 39 N CA -0.491 52.711 53.050 0.254 0.000 0.836 39 N CB 1.448 40.010 38.487 0.125 0.000 1.269 39 N HN 0.558 nan 8.380 nan 0.000 0.486 40 A N 2.058 124.522 122.820 -0.593 0.000 2.362 40 A HA 0.452 4.773 4.320 0.000 0.000 0.276 40 A C 0.335 177.576 177.584 -0.571 0.000 1.153 40 A CA -0.170 51.206 52.037 -1.101 0.000 0.813 40 A CB 0.284 18.374 19.000 -1.517 0.000 1.081 40 A HN 0.746 nan 8.150 nan 0.000 0.507 41 T N -0.412 113.867 114.554 -0.458 0.000 2.858 41 T HA 0.839 5.189 4.350 0.000 0.000 0.285 41 T C 0.724 175.285 174.700 -0.232 0.000 1.052 41 T CA 0.327 62.267 62.100 -0.267 0.000 1.009 41 T CB 1.105 69.871 68.868 -0.169 0.000 1.241 41 T HN 2.522 nan 8.240 nan 0.000 0.542 42 G N 0.104 108.817 108.800 -0.145 0.000 2.527 42 G HA2 -0.169 3.792 3.960 0.000 0.000 0.268 42 G HA3 -0.169 3.792 3.960 0.000 0.000 0.268 42 G C -0.383 174.374 174.900 -0.238 0.000 1.175 42 G CA -0.159 44.859 45.100 -0.136 0.000 0.962 42 G HN 1.503 nan 8.290 nan 0.000 0.560 43 V N 0.763 120.477 119.914 -0.334 0.000 2.439 43 V HA 0.555 4.675 4.120 0.000 0.000 0.282 43 V C 0.489 176.385 176.094 -0.329 0.000 1.039 43 V CA -0.352 61.639 62.300 -0.515 0.000 0.913 43 V CB 1.311 32.739 31.823 -0.657 0.000 0.983 43 V HN 0.862 nan 8.190 nan 0.000 0.460 44 V N 5.734 125.475 119.914 -0.288 0.000 2.487 44 V HA 0.493 4.613 4.120 0.000 0.000 0.298 44 V C -0.355 175.667 176.094 -0.121 0.000 1.028 44 V CA -0.592 61.584 62.300 -0.207 0.000 0.860 44 V CB 1.962 33.639 31.823 -0.243 0.000 0.991 44 V HN 0.577 nan 8.190 nan 0.000 0.427 45 V N 3.952 123.833 119.914 -0.054 0.000 2.409 45 V HA 0.464 4.584 4.120 0.000 0.000 0.291 45 V C -0.125 176.043 176.094 0.123 0.000 1.020 45 V CA -0.343 61.952 62.300 -0.008 0.000 0.848 45 V CB 1.514 33.266 31.823 -0.119 0.000 0.990 45 V HN 1.002 nan 8.190 nan 0.000 0.430 46 c N 2.923 121.617 118.600 0.157 0.000 2.470 46 c HA 0.739 5.309 4.570 0.000 0.000 0.341 46 c C 1.021 175.260 174.090 0.248 0.000 1.190 46 c CA -0.662 55.783 56.329 0.193 0.000 1.904 46 c CB 1.827 44.405 42.510 0.113 0.000 2.354 46 c HN 0.953 nan 8.230 nan 0.000 0.509 47 T N -0.403 114.234 114.554 0.137 0.000 2.860 47 T HA 0.330 4.680 4.350 0.000 0.000 0.299 47 T C 1.426 176.090 174.700 -0.061 0.000 1.045 47 T CA 0.243 62.282 62.100 -0.102 0.000 1.071 47 T CB 0.666 69.439 68.868 -0.158 0.000 0.985 47 T HN 0.978 nan 8.240 nan 0.000 0.537 48 G N 0.952 109.675 108.800 -0.128 0.000 2.562 48 G HA2 -0.242 3.718 3.960 0.000 0.000 0.223 48 G HA3 -0.242 3.718 3.960 0.000 0.000 0.223 48 G C 0.980 175.860 174.900 -0.033 0.000 1.102 48 G CA 0.989 46.048 45.100 -0.068 0.000 0.742 48 G HN 0.938 nan 8.290 nan 0.000 0.587 49 D N 0.146 120.526 120.400 -0.033 0.000 2.349 49 D HA 0.065 4.705 4.640 0.000 0.000 0.214 49 D C 0.676 176.993 176.300 0.029 0.000 1.063 49 D CA 0.416 54.414 54.000 -0.003 0.000 0.847 49 D CB -0.031 40.764 40.800 -0.009 0.000 0.933 49 D HN 0.519 nan 8.370 nan 0.000 0.513 50 E N -0.275 119.948 120.200 0.039 0.000 3.286 50 E HA -0.220 4.130 4.350 0.000 0.000 0.292 50 E C 1.013 177.672 176.600 0.099 0.000 0.928 50 E CA 1.055 57.496 56.400 0.070 0.000 0.982 50 E CB -2.119 27.619 29.700 0.064 0.000 1.500 50 E HN 0.536 nan 8.360 nan 0.000 0.441 51 T N -2.672 111.936 114.554 0.091 0.000 3.009 51 T HA -0.062 4.288 4.350 0.000 0.000 0.258 51 T C 0.916 175.697 174.700 0.135 0.000 1.063 51 T CA 0.685 62.852 62.100 0.113 0.000 1.139 51 T CB 0.362 69.280 68.868 0.084 0.000 0.890 51 T HN 0.221 nan 8.240 nan 0.000 0.471 52 Q N 0.173 120.048 119.800 0.125 0.000 2.333 52 Q HA 0.549 4.889 4.340 0.000 0.000 0.265 52 Q C -1.822 174.297 176.000 0.199 0.000 0.989 52 Q CA -0.862 55.033 55.803 0.154 0.000 0.842 52 Q CB 1.230 30.042 28.738 0.124 0.000 1.262 52 Q HN 0.461 nan 8.270 nan 0.000 0.451 53 c N 3.468 122.223 118.600 0.259 0.000 2.563 53 c HA 0.442 5.013 4.570 0.000 0.000 0.314 53 c C -1.161 173.120 174.090 0.318 0.000 1.199 53 c CA -0.827 55.666 56.329 0.274 0.000 1.564 53 c CB 0.874 43.531 42.510 0.246 0.000 2.173 53 c HN 0.855 nan 8.230 nan 0.000 0.485 54 Y N 1.685 122.045 120.300 0.100 0.000 2.342 54 Y HA 0.661 5.211 4.550 0.000 0.000 0.338 54 Y C 0.389 176.218 175.900 -0.119 0.000 0.965 54 Y CA 0.430 58.550 58.100 0.034 0.000 1.159 54 Y CB 0.870 39.308 38.460 -0.037 0.000 1.157 54 Y HN 0.895 nan 8.280 nan 0.000 0.486 55 G N 2.063 110.758 108.800 -0.175 0.000 2.749 55 G HA2 0.329 4.290 3.960 0.000 0.000 0.300 55 G HA3 0.329 4.290 3.960 0.000 0.000 0.300 55 G C -1.416 173.249 174.900 -0.392 0.000 1.352 55 G CA -0.962 43.903 45.100 -0.390 0.000 0.789 55 G HN 0.313 nan 8.290 nan 0.000 0.509 56 T N 1.403 115.746 114.554 -0.352 0.000 2.747 56 T HA 0.324 4.675 4.350 0.000 0.000 0.301 56 T C -1.042 173.520 174.700 -0.230 0.000 0.952 56 T CA 0.216 62.203 62.100 -0.187 0.000 0.983 56 T CB -0.078 68.734 68.868 -0.094 0.000 0.930 56 T HN 0.295 nan 8.240 nan 0.000 0.494 57 W N 2.810 124.060 121.300 -0.083 0.000 2.390 57 W HA 0.572 5.232 4.660 -0.000 0.000 0.312 57 W C -0.452 176.202 176.519 0.225 0.000 1.123 57 W CA -0.692 56.680 57.345 0.045 0.000 1.202 57 W CB 0.924 30.369 29.460 -0.026 0.000 1.251 57 W HN 0.249 nan 8.180 nan 0.000 0.511 58 V N 5.558 125.735 119.914 0.438 0.000 2.604 58 V HA 0.465 4.585 4.120 0.000 0.000 0.305 58 V C -1.986 174.231 176.094 0.206 0.000 1.043 58 V CA -2.423 59.954 62.300 0.128 0.000 0.888 58 V CB 2.074 33.732 31.823 -0.275 0.000 0.995 58 V HN 0.290 nan 8.190 nan 0.000 0.429 59 P HA 0.382 nan 4.420 nan 0.000 0.286 59 P C 0.103 177.242 177.300 -0.268 0.000 1.269 59 P CA -0.089 62.636 63.100 -0.626 0.000 0.787 59 P CB 1.231 32.401 31.700 -0.883 0.000 0.920 60 I N -0.288 120.156 120.570 -0.210 0.000 4.050 60 I HA 0.595 4.766 4.170 0.000 0.000 0.327 60 I C 0.401 176.462 176.117 -0.095 0.000 1.473 60 I CA -0.444 60.803 61.300 -0.088 0.000 1.124 60 I CB 0.439 38.445 38.000 0.011 0.000 1.129 60 I HN 0.481 nan 8.210 nan 0.000 0.428 61 G N 1.318 110.029 108.800 -0.148 0.000 2.339 61 G HA2 0.186 4.147 3.960 0.000 0.000 0.275 61 G HA3 0.186 4.147 3.960 0.000 0.000 0.275 61 G C -1.381 173.449 174.900 -0.116 0.000 1.323 61 G CA -1.010 44.025 45.100 -0.107 0.000 0.927 61 G HN 0.109 nan 8.290 nan 0.000 0.486 62 L N 1.206 122.386 121.223 -0.072 0.000 2.436 62 L HA 0.580 4.920 4.340 0.000 0.000 0.265 62 L C 1.519 178.370 176.870 -0.032 0.000 1.168 62 L CA -0.029 54.778 54.840 -0.055 0.000 0.815 62 L CB 1.001 43.038 42.059 -0.036 0.000 1.109 62 L HN 1.025 nan 8.230 nan 0.000 0.462 63 A N 2.625 125.438 122.820 -0.011 0.000 2.492 63 A HA 0.300 4.620 4.320 0.000 0.000 0.236 63 A C -0.286 177.317 177.584 0.032 0.000 1.078 63 A CA -0.086 51.973 52.037 0.036 0.000 0.773 63 A CB 0.012 19.040 19.000 0.047 0.000 1.023 63 A HN 0.415 nan 8.150 nan 0.000 0.504 64 I N 2.985 123.598 120.570 0.070 0.000 2.307 64 I HA 0.306 4.476 4.170 0.000 0.000 0.289 64 I C -1.426 174.677 176.117 -0.024 0.000 1.021 64 I CA -2.401 58.916 61.300 0.027 0.000 1.224 64 I CB 0.264 38.298 38.000 0.056 0.000 1.376 64 I HN 0.536 nan 8.210 nan 0.000 0.470 126 G N 2.109 110.941 108.800 0.054 0.000 5.266 126 G HA2 -0.320 3.641 3.960 0.000 0.000 0.262 126 G HA3 -0.320 3.641 3.960 0.000 0.000 0.262 126 G C 1.320 176.263 174.900 0.072 0.000 1.359 126 G CA 1.191 46.325 45.100 0.057 0.000 0.955 126 G HN 1.812 nan 8.290 nan 0.000 0.754 127 A N -0.288 122.569 122.820 0.062 0.000 2.021 127 A HA 0.304 4.624 4.320 0.000 0.000 0.216 127 A C 1.891 179.524 177.584 0.081 0.000 1.163 127 A CA 2.167 54.243 52.037 0.065 0.000 0.676 127 A CB -0.245 18.783 19.000 0.046 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.453 128 D N 0.040 120.489 120.400 0.081 0.000 2.149 128 D HA -0.031 4.609 4.640 0.000 0.000 0.201 128 D C 1.724 178.122 176.300 0.163 0.000 0.972 128 D CA 0.773 54.829 54.000 0.093 0.000 0.835 128 D CB -0.194 40.645 40.800 0.065 0.000 0.966 128 D HN 0.484 nan 8.370 nan 0.000 0.476 129 I N 1.152 121.836 120.570 0.189 0.000 2.163 129 I HA -0.232 3.939 4.170 0.000 0.000 0.240 129 I C 2.275 178.589 176.117 0.328 0.000 1.081 129 I CA 0.861 62.361 61.300 0.333 0.000 1.353 129 I CB -0.268 37.873 38.000 0.234 0.000 1.054 129 I HN 0.024 nan 8.210 nan 0.000 0.407 130 N N 1.325 120.159 118.700 0.224 0.000 2.149 130 N HA -0.280 4.460 4.740 0.000 0.000 0.188 130 N C 1.603 177.201 175.510 0.147 0.000 1.019 130 N CA 1.755 54.942 53.050 0.229 0.000 0.857 130 N CB -0.501 38.093 38.487 0.178 0.000 0.997 130 N HN 0.429 nan 8.380 nan 0.000 0.426 131 N N -0.421 118.340 118.700 0.103 0.000 2.084 131 N HA -0.221 4.519 4.740 0.000 0.000 0.190 131 N C 1.714 177.199 175.510 -0.041 0.000 1.030 131 N CA 0.975 54.042 53.050 0.028 0.000 0.849 131 N CB -0.378 38.142 38.487 0.056 0.000 1.012 131 N HN 0.282 nan 8.380 nan 0.000 0.423 132 Y N 1.588 121.807 120.300 -0.135 0.000 2.242 132 Y HA 0.025 4.576 4.550 0.001 0.000 0.291 132 Y C 2.420 178.012 175.900 -0.513 0.000 1.137 132 Y CA 1.152 59.096 58.100 -0.260 0.000 1.181 132 Y CB -0.676 37.674 38.460 -0.184 0.000 0.989 132 Y HN 0.166 nan 8.280 nan 0.000 0.527 133 A N -0.112 122.381 122.820 -0.546 0.000 1.908 133 A HA -0.140 4.180 4.320 0.000 0.000 0.218 133 A C 2.554 179.653 177.584 -0.809 0.000 1.181 133 A CA 1.785 53.383 52.037 -0.732 0.000 0.627 133 A CB -1.639 17.212 19.000 -0.247 0.000 0.818 133 A HN 0.537 nan 8.150 nan 0.000 0.445 134 G N -0.938 107.226 108.800 -1.060 0.000 2.442 134 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 134 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 134 G C 1.609 176.101 174.900 -0.680 0.000 1.141 134 G CA 1.055 45.346 45.100 -1.347 0.000 0.763 134 G HN 0.661 nan 8.290 nan 0.000 0.554 135 Q N -0.335 119.148 119.800 -0.528 0.000 2.119 135 Q HA 0.065 4.405 4.340 0.000 0.000 0.201 135 Q C 2.612 178.335 176.000 -0.462 0.000 0.972 135 Q CA 0.774 56.338 55.803 -0.399 0.000 0.847 135 Q CB -0.144 28.420 28.738 -0.291 0.000 0.903 135 Q HN 0.532 nan 8.270 nan 0.000 0.433 136 I N 1.019 121.199 120.570 -0.649 0.000 2.226 136 I HA -0.305 3.865 4.170 0.000 0.000 0.245 136 I C 2.534 178.422 176.117 -0.382 0.000 1.100 136 I CA 1.185 62.162 61.300 -0.539 0.000 1.374 136 I CB -0.292 37.319 38.000 -0.647 0.000 1.057 136 I HN 0.167 nan 8.210 nan 0.000 0.413 137 K N 0.781 120.937 120.400 -0.406 0.000 2.009 137 K HA -0.250 4.070 4.320 0.000 0.000 0.210 137 K C 2.365 178.814 176.600 -0.252 0.000 1.049 137 K CA 2.097 58.195 56.287 -0.315 0.000 0.929 137 K CB -0.217 32.102 32.500 -0.303 0.000 0.714 137 K HN 0.188 nan 8.250 nan 0.000 0.440 138 S N -0.123 115.429 115.700 -0.247 0.000 2.382 138 S HA -0.116 4.355 4.470 0.000 0.000 0.228 138 S C 2.024 176.533 174.600 -0.151 0.000 1.027 138 S CA 1.229 59.326 58.200 -0.171 0.000 0.991 138 S CB -0.353 62.753 63.200 -0.156 0.000 0.823 138 S HN 0.478 nan 8.310 nan 0.000 0.469 139 A N 1.191 123.908 122.820 -0.172 0.000 1.930 139 A HA 0.099 4.419 4.320 0.000 0.000 0.217 139 A C 2.171 179.686 177.584 -0.116 0.000 1.175 139 A CA 1.410 53.368 52.037 -0.132 0.000 0.627 139 A CB -0.609 18.305 19.000 -0.143 0.000 0.815 139 A HN 0.643 nan 8.150 nan 0.000 0.443 140 I N -1.320 119.168 120.570 -0.136 0.000 2.400 140 I HA -0.129 4.041 4.170 0.000 0.000 0.248 140 I C 2.490 178.554 176.117 -0.089 0.000 1.109 140 I CA 1.360 62.604 61.300 -0.093 0.000 1.425 140 I CB -0.269 37.679 38.000 -0.086 0.000 1.094 140 I HN 0.461 nan 8.210 nan 0.000 0.425 141 E N 1.094 121.208 120.200 -0.143 0.000 2.204 141 E HA -0.197 4.153 4.350 0.000 0.000 0.194 141 E C 2.164 178.720 176.600 -0.074 0.000 0.989 141 E CA 1.334 57.669 56.400 -0.107 0.000 0.824 141 E CB 0.128 29.736 29.700 -0.153 0.000 0.756 141 E HN 0.458 nan 8.360 nan 0.000 0.477 142 S N -0.047 115.590 115.700 -0.105 0.000 2.474 142 S HA -0.053 4.417 4.470 0.000 0.000 0.235 142 S C 1.476 175.915 174.600 -0.268 0.000 0.997 142 S CA 0.529 58.657 58.200 -0.119 0.000 0.949 142 S CB 0.037 63.193 63.200 -0.075 0.000 0.766 142 S HN 0.069 nan 8.310 nan 0.000 0.517 143 K N 0.518 120.750 120.400 -0.280 0.000 2.374 143 K HA 0.283 4.604 4.320 0.000 0.000 0.196 143 K C -0.343 175.952 176.600 -0.509 0.000 1.023 143 K CA -0.202 55.763 56.287 -0.538 0.000 1.103 143 K CB -0.216 32.157 32.500 -0.212 0.000 0.848 143 K HN 0.478 nan 8.250 nan 0.000 0.528 144 F N 1.703 121.419 119.950 -0.389 0.000 2.467 144 F HA 0.177 4.704 4.527 0.001 0.000 0.349 144 F C 0.260 176.003 175.800 -0.094 0.000 1.182 144 F CA -1.813 56.102 58.000 -0.141 0.000 1.279 144 F CB -0.491 38.542 39.000 0.054 0.000 1.626 144 F HN -0.083 nan 8.300 nan 0.000 0.596 145 Y N 0.421 120.822 120.300 0.168 0.000 2.373 145 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 145 Y C 1.659 177.513 175.900 -0.077 0.000 1.129 145 Y CA 1.090 59.208 58.100 0.029 0.000 1.226 145 Y CB -0.153 38.339 38.460 0.054 0.000 1.000 145 Y HN 0.388 nan 8.280 nan 0.000 0.549 146 D N -1.039 119.380 120.400 0.031 0.000 2.892 146 D HA 0.292 4.932 4.640 0.000 0.000 0.291 146 D C 1.352 177.501 176.300 -0.251 0.000 1.341 146 D CA 0.194 54.173 54.000 -0.035 0.000 0.844 146 D CB -0.152 40.711 40.800 0.104 0.000 1.093 146 D HN 0.130 nan 8.370 nan 0.000 0.480 147 A N 0.954 123.359 122.820 -0.692 0.000 1.948 147 A HA -0.230 4.090 4.320 0.000 0.000 0.220 147 A C 2.207 179.667 177.584 -0.207 0.000 1.177 147 A CA 2.052 53.544 52.037 -0.908 0.000 0.636 147 A CB -0.683 17.836 19.000 -0.801 0.000 0.815 147 A HN 0.463 nan 8.150 nan 0.000 0.449 148 S N -0.806 114.807 115.700 -0.144 0.000 2.474 148 S HA -0.053 4.417 4.470 0.000 0.000 0.235 148 S C 1.709 176.262 174.600 -0.078 0.000 0.997 148 S CA 1.242 59.401 58.200 -0.067 0.000 0.949 148 S CB -0.537 62.627 63.200 -0.059 0.000 0.766 148 S HN 0.402 nan 8.310 nan 0.000 0.517 149 S N 0.571 116.183 115.700 -0.147 0.000 2.500 149 S HA 0.046 4.516 4.470 0.000 0.000 0.239 149 S C 0.077 174.364 174.600 -0.521 0.000 0.989 149 S CA 0.699 58.692 58.200 -0.344 0.000 0.951 149 S CB -0.382 62.520 63.200 -0.496 0.000 0.759 149 S HN 0.793 nan 8.310 nan 0.000 0.523 150 Y N 0.610 120.935 120.300 0.042 0.000 2.720 150 Y HA 0.534 5.085 4.550 0.001 0.000 0.268 150 Y C 0.671 176.609 175.900 0.064 0.000 1.142 150 Y CA -1.010 57.140 58.100 0.084 0.000 1.193 150 Y CB -0.260 38.312 38.460 0.187 0.000 1.176 150 Y HN 0.097 nan 8.280 nan 0.000 0.542 151 A N 0.351 123.232 122.820 0.102 0.000 2.488 151 A HA 0.463 4.783 4.320 0.000 0.000 0.249 151 A C 1.549 179.176 177.584 0.072 0.000 1.083 151 A CA 0.984 53.067 52.037 0.078 0.000 0.768 151 A CB -0.490 18.529 19.000 0.032 0.000 1.017 151 A HN 1.026 nan 8.150 nan 0.000 0.496 152 G N 1.516 110.358 108.800 0.070 0.000 2.213 152 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 152 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 152 G C 0.243 175.186 174.900 0.071 0.000 0.991 152 G CA 0.445 45.580 45.100 0.059 0.000 0.629 152 G HN 0.739 nan 8.290 nan 0.000 0.517 153 K N 0.859 121.322 120.400 0.106 0.000 2.156 153 K HA 0.767 5.088 4.320 0.000 0.000 0.250 153 K C -0.339 176.316 176.600 0.092 0.000 0.955 153 K CA -0.213 56.138 56.287 0.107 0.000 0.855 153 K CB 1.680 34.279 32.500 0.165 0.000 1.101 153 K HN 0.146 nan 8.250 nan 0.000 0.434 154 T N 0.004 114.592 114.554 0.058 0.000 2.907 154 T HA 0.365 4.715 4.350 0.000 0.000 0.292 154 T C -1.058 173.650 174.700 0.013 0.000 1.043 154 T CA -0.552 61.572 62.100 0.040 0.000 1.003 154 T CB 1.604 70.480 68.868 0.012 0.000 1.084 154 T HN 0.658 nan 8.240 nan 0.000 0.483 155 c N 2.113 120.716 118.600 0.004 0.000 2.535 155 c HA 0.815 5.385 4.570 0.000 0.000 0.319 155 c C -0.037 174.046 174.090 -0.012 0.000 1.171 155 c CA -0.262 56.040 56.329 -0.045 0.000 1.394 155 c CB 0.785 43.202 42.510 -0.155 0.000 1.990 155 c HN 0.968 nan 8.230 nan 0.000 0.466 156 T N 5.440 119.980 114.554 -0.024 0.000 2.797 156 T HA 0.795 5.145 4.350 0.000 0.000 0.279 156 T C -0.872 173.814 174.700 -0.024 0.000 0.991 156 T CA -0.220 61.876 62.100 -0.006 0.000 0.979 156 T CB 0.451 69.315 68.868 -0.006 0.000 0.943 156 T HN 0.625 nan 8.240 nan 0.000 0.444 157 L N 3.069 124.287 121.223 -0.008 0.000 2.277 157 L HA 0.751 5.091 4.340 0.000 0.000 0.254 157 L C -0.270 176.599 176.870 -0.003 0.000 1.044 157 L CA -1.159 53.665 54.840 -0.026 0.000 0.842 157 L CB 1.907 43.932 42.059 -0.056 0.000 1.422 157 L HN 0.594 nan 8.230 nan 0.000 0.422 158 R N 1.173 121.668 120.500 -0.008 0.000 2.575 158 R HA 0.762 5.102 4.340 0.000 0.000 0.293 158 R C -1.167 175.138 176.300 0.008 0.000 0.983 158 R CA -0.533 55.571 56.100 0.007 0.000 0.887 158 R CB 1.377 31.679 30.300 0.004 0.000 1.184 158 R HN 0.693 nan 8.270 nan 0.000 0.445 159 I N -0.239 120.345 120.570 0.024 0.000 2.918 159 I HA 0.627 4.797 4.170 0.000 0.000 0.316 159 I C -0.879 175.258 176.117 0.035 0.000 1.001 159 I CA -1.074 60.241 61.300 0.025 0.000 1.142 159 I CB 1.642 39.661 38.000 0.032 0.000 1.356 159 I HN 0.499 nan 8.210 nan 0.000 0.524 160 K N 3.166 123.589 120.400 0.039 0.000 2.507 160 K HA 0.537 4.857 4.320 0.000 0.000 0.253 160 K C -1.693 174.958 176.600 0.085 0.000 0.969 160 K CA -0.420 55.900 56.287 0.055 0.000 0.908 160 K CB 1.176 33.701 32.500 0.042 0.000 1.127 160 K HN 0.622 nan 8.250 nan 0.000 0.437 161 L N 3.216 124.518 121.223 0.132 0.000 2.322 161 L HA 0.728 5.068 4.340 0.000 0.000 0.279 161 L C -0.386 176.656 176.870 0.287 0.000 1.036 161 L CA -0.205 54.752 54.840 0.195 0.000 0.807 161 L CB 1.592 43.804 42.059 0.254 0.000 1.226 161 L HN 0.815 nan 8.230 nan 0.000 0.433 162 A N 5.110 128.049 122.820 0.199 0.000 2.271 162 A HA 0.649 4.969 4.320 0.000 0.000 0.288 162 A C -1.929 175.617 177.584 -0.064 0.000 1.094 162 A CA -1.129 50.973 52.037 0.108 0.000 0.828 162 A CB -0.028 18.986 19.000 0.023 0.000 1.091 162 A HN 0.714 nan 8.150 nan 0.000 0.493 163 P HA -0.086 nan 4.420 nan 0.000 0.226 163 P C 0.565 177.688 177.300 -0.295 0.000 1.153 163 P CA 1.003 63.633 63.100 -0.783 0.000 0.777 163 P CB 0.179 31.413 31.700 -0.777 0.000 0.794 164 D N -0.323 119.981 120.400 -0.160 0.000 2.190 164 D HA -0.131 4.509 4.640 0.000 0.000 0.200 164 D C 1.737 178.032 176.300 -0.010 0.000 0.992 164 D CA 1.996 55.955 54.000 -0.068 0.000 0.854 164 D CB -0.772 40.003 40.800 -0.042 0.000 0.936 164 D HN 0.186 nan 8.370 nan 0.000 0.462 165 G N -0.532 108.289 108.800 0.035 0.000 2.179 165 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 165 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 165 G C 0.395 175.337 174.900 0.069 0.000 0.977 165 G CA 0.592 45.755 45.100 0.105 0.000 0.641 165 G HN 0.481 nan 8.290 nan 0.000 0.533 166 M N 1.042 120.668 119.600 0.043 0.000 2.217 166 M HA 0.665 5.145 4.480 0.000 0.000 0.354 166 M C 0.386 176.712 176.300 0.044 0.000 1.225 166 M CA -0.739 54.580 55.300 0.031 0.000 1.137 166 M CB 0.690 33.300 32.600 0.017 0.000 1.576 166 M HN 0.228 nan 8.290 nan 0.000 0.461 167 L N 6.216 127.456 121.223 0.029 0.000 2.485 167 L HA 0.104 4.445 4.340 0.000 0.000 0.279 167 L C 0.102 176.987 176.870 0.025 0.000 1.124 167 L CA 0.294 55.150 54.840 0.027 0.000 0.888 167 L CB 0.204 42.268 42.059 0.008 0.000 1.217 167 L HN 0.907 nan 8.230 nan 0.000 0.464 168 L N 3.185 124.430 121.223 0.038 0.000 2.131 168 L HA 0.193 4.534 4.340 0.000 0.000 0.206 168 L C 0.524 177.405 176.870 0.018 0.000 1.087 168 L CA 0.935 55.794 54.840 0.031 0.000 0.767 168 L CB -0.878 41.208 42.059 0.046 0.000 0.917 168 L HN 0.817 nan 8.230 nan 0.000 0.441 169 D N -2.439 117.970 120.400 0.017 0.000 2.683 169 D HA 0.447 5.087 4.640 0.000 0.000 0.246 169 D C -1.464 174.834 176.300 -0.003 0.000 1.238 169 D CA -0.462 53.540 54.000 0.003 0.000 0.759 169 D CB 1.728 42.531 40.800 0.005 0.000 1.349 169 D HN -0.104 nan 8.370 nan 0.000 0.426 170 I N 0.661 121.219 120.570 -0.020 0.000 2.692 170 I HA 0.573 4.744 4.170 0.000 0.000 0.293 170 I C -1.814 174.276 176.117 -0.045 0.000 1.200 170 I CA -0.476 60.806 61.300 -0.030 0.000 1.036 170 I CB 1.462 39.435 38.000 -0.045 0.000 1.258 170 I HN 0.340 nan 8.210 nan 0.000 0.421 171 K N 7.568 127.942 120.400 -0.044 0.000 2.482 171 K HA 0.575 4.896 4.320 0.000 0.000 0.251 171 K C -2.780 173.784 176.600 -0.060 0.000 0.936 171 K CA -1.638 54.619 56.287 -0.049 0.000 0.791 171 K CB 1.668 34.150 32.500 -0.031 0.000 1.213 171 K HN 0.232 nan 8.250 nan 0.000 0.428 172 P HA 0.072 nan 4.420 nan 0.000 0.271 172 P C -0.502 176.768 177.300 -0.051 0.000 1.218 172 P CA -0.080 62.971 63.100 -0.081 0.000 0.780 172 P CB 0.746 32.389 31.700 -0.094 0.000 0.901 173 E N 0.116 120.290 120.200 -0.043 0.000 2.606 173 E HA 0.334 4.684 4.350 0.000 0.000 0.224 173 E C 0.438 177.025 176.600 -0.022 0.000 0.930 173 E CA -0.169 56.216 56.400 -0.025 0.000 1.125 173 E CB 0.840 30.531 29.700 -0.015 0.000 1.123 173 E HN 0.673 nan 8.360 nan 0.000 0.522 174 G N -0.240 108.542 108.800 -0.031 0.000 2.340 174 G HA2 0.442 4.403 3.960 0.000 0.000 0.298 174 G HA3 0.442 4.403 3.960 0.000 0.000 0.298 174 G C -0.309 174.574 174.900 -0.028 0.000 1.498 174 G CA -0.168 44.919 45.100 -0.023 0.000 0.847 174 G HN 0.341 nan 8.290 nan 0.000 0.594 175 G N -0.233 108.556 108.800 -0.019 0.000 2.466 175 G HA2 0.384 4.344 3.960 0.000 0.000 0.316 175 G HA3 0.384 4.344 3.960 0.000 0.000 0.316 175 G C -0.553 174.337 174.900 -0.017 0.000 1.270 175 G CA 0.508 45.599 45.100 -0.015 0.000 0.982 175 G HN 1.647 nan 8.290 nan 0.000 0.506 176 D N 1.066 121.461 120.400 -0.008 0.000 2.434 176 D HA 0.447 5.087 4.640 0.000 0.000 0.252 176 D C -0.295 175.993 176.300 -0.019 0.000 1.185 176 D CA -0.725 53.279 54.000 0.007 0.000 0.886 176 D CB 1.194 42.022 40.800 0.046 0.000 1.148 176 D HN 0.091 nan 8.370 nan 0.000 0.483 177 P HA -0.148 nan 4.420 nan 0.000 0.215 177 P C 0.862 178.144 177.300 -0.030 0.000 1.153 177 P CA 1.241 64.324 63.100 -0.028 0.000 0.853 177 P CB 0.042 31.736 31.700 -0.009 0.000 0.788 178 A N -0.563 122.276 122.820 0.031 0.000 1.929 178 A HA -0.129 4.192 4.320 0.000 0.000 0.216 178 A C 2.150 179.702 177.584 -0.053 0.000 1.176 178 A CA 1.253 53.339 52.037 0.080 0.000 0.628 178 A CB -1.579 17.561 19.000 0.234 0.000 0.816 178 A HN 0.158 nan 8.150 nan 0.000 0.444 179 L N -0.095 121.050 121.223 -0.130 0.000 2.046 179 L HA -0.154 4.186 4.340 0.000 0.000 0.208 179 L C 2.405 178.981 176.870 -0.490 0.000 1.077 179 L CA 2.113 56.643 54.840 -0.517 0.000 0.747 179 L CB -0.992 40.927 42.059 -0.234 0.000 0.896 179 L HN 0.449 nan 8.230 nan 0.000 0.432 180 c N -0.393 118.020 118.600 -0.312 0.000 2.413 180 c HA -0.160 4.410 4.570 0.000 0.000 0.276 180 c C 2.758 176.638 174.090 -0.351 0.000 1.248 180 c CA 0.696 56.822 56.329 -0.337 0.000 1.742 180 c CB -0.973 41.416 42.510 -0.203 0.000 2.017 180 c HN 0.609 nan 8.230 nan 0.000 0.481 181 Q N 0.618 120.265 119.800 -0.254 0.000 2.119 181 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 181 Q C 2.517 178.358 176.000 -0.264 0.000 0.972 181 Q CA 1.823 57.504 55.803 -0.205 0.000 0.847 181 Q CB -0.756 27.920 28.738 -0.104 0.000 0.903 181 Q HN 0.739 nan 8.270 nan 0.000 0.433 182 A N 1.100 123.711 122.820 -0.349 0.000 1.930 182 A HA -0.043 4.277 4.320 0.000 0.000 0.217 182 A C 2.340 179.541 177.584 -0.637 0.000 1.175 182 A CA 1.744 53.556 52.037 -0.374 0.000 0.627 182 A CB -0.602 18.133 19.000 -0.441 0.000 0.815 182 A HN 0.350 nan 8.150 nan 0.000 0.443 183 A N -0.040 122.190 122.820 -0.983 0.000 1.877 183 A HA -0.066 4.254 4.320 0.000 0.000 0.216 183 A C 2.161 179.285 177.584 -0.766 0.000 1.186 183 A CA 1.513 52.689 52.037 -1.434 0.000 0.620 183 A CB -0.676 17.107 19.000 -2.028 0.000 0.822 183 A HN 0.472 nan 8.150 nan 0.000 0.443 184 L N -0.708 120.212 121.223 -0.505 0.000 2.013 184 L HA -0.263 4.078 4.340 0.000 0.000 0.212 184 L C 3.119 179.867 176.870 -0.203 0.000 1.073 184 L CA 1.317 55.985 54.840 -0.286 0.000 0.753 184 L CB -0.617 41.319 42.059 -0.206 0.000 0.890 184 L HN 0.452 nan 8.230 nan 0.000 0.432 185 A N -0.161 122.545 122.820 -0.190 0.000 1.902 185 A HA -0.168 4.152 4.320 0.000 0.000 0.217 185 A C 2.537 180.074 177.584 -0.079 0.000 1.181 185 A CA 1.785 53.763 52.037 -0.098 0.000 0.623 185 A CB -0.767 18.200 19.000 -0.054 0.000 0.818 185 A HN 0.414 nan 8.150 nan 0.000 0.443 186 A N -0.027 122.718 122.820 -0.125 0.000 1.858 186 A HA 0.124 4.444 4.320 0.000 0.000 0.216 186 A C 2.546 180.101 177.584 -0.047 0.000 1.190 186 A CA 2.309 54.306 52.037 -0.067 0.000 0.617 186 A CB -1.196 17.770 19.000 -0.055 0.000 0.827 186 A HN 1.159 nan 8.150 nan 0.000 0.443 187 A N -0.181 122.602 122.820 -0.062 0.000 1.948 187 A HA -0.215 4.105 4.320 0.000 0.000 0.220 187 A C 2.061 179.623 177.584 -0.036 0.000 1.177 187 A CA 1.962 53.980 52.037 -0.031 0.000 0.636 187 A CB -0.470 18.505 19.000 -0.041 0.000 0.815 187 A HN 0.582 nan 8.150 nan 0.000 0.449 188 K N -0.663 119.710 120.400 -0.044 0.000 2.365 188 K HA 0.140 4.460 4.320 0.000 0.000 0.199 188 K C 1.351 177.945 176.600 -0.011 0.000 1.045 188 K CA 0.646 56.917 56.287 -0.027 0.000 0.962 188 K CB -0.166 32.315 32.500 -0.032 0.000 0.759 188 K HN 0.468 nan 8.250 nan 0.000 0.469 189 L N 0.664 121.883 121.223 -0.007 0.000 2.509 189 L HA 0.097 4.437 4.340 0.000 0.000 0.222 189 L C 0.926 177.796 176.870 -0.000 0.000 1.123 189 L CA -0.447 54.399 54.840 0.011 0.000 0.856 189 L CB -0.053 42.026 42.059 0.034 0.000 0.985 189 L HN 0.028 nan 8.230 nan 0.000 0.456 190 A N 0.482 123.291 122.820 -0.018 0.000 2.407 190 A HA 0.240 4.560 4.320 0.000 0.000 0.248 190 A C 0.090 177.660 177.584 -0.023 0.000 1.082 190 A CA -0.024 51.995 52.037 -0.030 0.000 0.785 190 A CB 0.190 19.161 19.000 -0.047 0.000 1.020 190 A HN 0.146 nan 8.150 nan 0.000 0.489 191 K N 2.121 122.505 120.400 -0.027 0.000 2.419 191 K HA 0.396 4.716 4.320 0.000 0.000 0.244 191 K C -0.963 175.617 176.600 -0.034 0.000 1.045 191 K CA 0.123 56.399 56.287 -0.019 0.000 1.004 191 K CB 0.652 33.147 32.500 -0.009 0.000 1.376 191 K HN 0.639 nan 8.250 nan 0.000 0.460 192 I N 4.876 125.426 120.570 -0.034 0.000 2.416 192 I HA 0.162 4.333 4.170 0.000 0.000 0.288 192 I C -1.847 174.273 176.117 0.006 0.000 1.051 192 I CA -2.136 59.133 61.300 -0.053 0.000 1.375 192 I CB 0.466 38.431 38.000 -0.057 0.000 1.407 192 I HN 0.265 nan 8.210 nan 0.000 0.516 193 P HA 0.026 nan 4.420 nan 0.000 0.270 193 P C -0.264 177.147 177.300 0.184 0.000 1.223 193 P CA -0.425 62.727 63.100 0.087 0.000 0.785 193 P CB 0.519 32.275 31.700 0.094 0.000 0.923 194 K N 2.770 123.231 120.400 0.102 0.000 2.436 194 K HA 0.094 4.414 4.320 0.000 0.000 0.275 194 K C -2.156 174.437 176.600 -0.012 0.000 0.999 194 K CA -1.202 55.119 56.287 0.058 0.000 0.980 194 K CB -0.387 32.107 32.500 -0.010 0.000 0.919 194 K HN 0.281 nan 8.250 nan 0.000 0.484 195 P HA -0.020 nan 4.420 nan 0.000 0.268 195 P C -2.164 174.938 177.300 -0.330 0.000 1.208 195 P CA -0.882 61.809 63.100 -0.682 0.000 0.777 195 P CB 0.265 31.714 31.700 -0.419 0.000 0.875 196 P HA 0.012 nan 4.420 nan 0.000 0.235 196 P C -0.337 176.907 177.300 -0.094 0.000 1.177 196 P CA 0.747 63.763 63.100 -0.140 0.000 0.785 196 P CB 0.443 32.084 31.700 -0.100 0.000 0.885 197 S N -1.856 113.785 115.700 -0.098 0.000 2.543 197 S HA 0.230 4.700 4.470 0.000 0.000 0.274 197 S C 0.728 175.331 174.600 0.004 0.000 1.149 197 S CA -0.551 57.626 58.200 -0.039 0.000 0.866 197 S CB 1.686 64.875 63.200 -0.018 0.000 1.111 197 S HN -0.159 nan 8.310 nan 0.000 0.457 198 Q N 2.398 122.215 119.800 0.028 0.000 2.152 198 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 198 Q C 2.075 178.158 176.000 0.138 0.000 0.985 198 Q CA 2.916 58.788 55.803 0.115 0.000 0.863 198 Q CB -0.782 28.004 28.738 0.080 0.000 0.904 198 Q HN 1.040 nan 8.270 nan 0.000 0.422 199 A N -0.688 122.168 122.820 0.060 0.000 1.933 199 A HA -0.120 4.200 4.320 0.000 0.000 0.218 199 A C 2.221 179.820 177.584 0.025 0.000 1.175 199 A CA 1.666 53.721 52.037 0.031 0.000 0.628 199 A CB -0.602 18.406 19.000 0.013 0.000 0.814 199 A HN 0.299 nan 8.150 nan 0.000 0.444 200 V N -1.403 118.537 119.914 0.043 0.000 2.488 200 V HA -0.188 3.932 4.120 0.000 0.000 0.246 200 V C 2.288 178.464 176.094 0.137 0.000 1.046 200 V CA 1.604 63.948 62.300 0.074 0.000 1.053 200 V CB -1.055 30.796 31.823 0.047 0.000 0.679 200 V HN 0.726 nan 8.190 nan 0.000 0.458 201 Y N 2.248 122.537 120.300 -0.019 0.000 2.114 201 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 201 Y C 2.489 178.425 175.900 0.060 0.000 1.165 201 Y CA 2.117 60.237 58.100 0.035 0.000 1.148 201 Y CB -0.364 38.087 38.460 -0.015 0.000 0.972 201 Y HN 0.372 nan 8.280 nan 0.000 0.504 202 E N -0.351 119.655 120.200 -0.322 0.000 2.160 202 E HA -0.164 4.186 4.350 0.000 0.000 0.195 202 E C 2.371 178.788 176.600 -0.305 0.000 0.991 202 E CA 1.543 57.691 56.400 -0.420 0.000 0.810 202 E CB -0.511 29.075 29.700 -0.190 0.000 0.742 202 E HN 0.479 nan 8.360 nan 0.000 0.466 203 V N 0.241 120.004 119.914 -0.252 0.000 2.515 203 V HA -0.187 3.934 4.120 0.000 0.000 0.250 203 V C 1.506 177.263 176.094 -0.563 0.000 1.058 203 V CA 1.516 63.562 62.300 -0.422 0.000 1.064 203 V CB -0.384 31.118 31.823 -0.535 0.000 0.675 203 V HN 0.142 nan 8.190 nan 0.000 0.461 204 F N -0.190 119.741 119.950 -0.030 0.000 2.682 204 F HA 0.197 4.724 4.527 0.000 0.000 0.308 204 F C 2.050 177.837 175.800 -0.022 0.000 1.093 204 F CA -0.142 57.872 58.000 0.024 0.000 1.244 204 F CB -0.159 38.941 39.000 0.166 0.000 1.052 204 F HN 0.089 nan 8.300 nan 0.000 0.573 205 K N 0.091 120.460 120.400 -0.052 0.000 2.218 205 K HA -0.156 4.164 4.320 0.000 0.000 0.205 205 K C 0.263 176.859 176.600 -0.007 0.000 1.046 205 K CA 1.757 57.982 56.287 -0.103 0.000 0.933 205 K CB -0.172 32.018 32.500 -0.516 0.000 0.728 205 K HN 0.138 nan 8.250 nan 0.000 0.454 206 N N 0.804 119.495 118.700 -0.015 0.000 2.553 206 N HA 0.199 4.939 4.740 0.000 0.000 0.298 206 N C -1.231 174.297 175.510 0.030 0.000 1.596 206 N CA -0.079 52.975 53.050 0.007 0.000 0.910 206 N CB 1.503 39.979 38.487 -0.019 0.000 1.336 206 N HN 0.286 nan 8.380 nan 0.000 0.497 207 A N 1.763 124.632 122.820 0.082 0.000 2.388 207 A HA 0.436 4.756 4.320 0.000 0.000 0.257 207 A C -2.156 175.474 177.584 0.076 0.000 1.095 207 A CA -0.941 51.163 52.037 0.112 0.000 0.791 207 A CB 0.078 19.235 19.000 0.263 0.000 1.029 207 A HN 0.041 nan 8.150 nan 0.000 0.489 208 P HA 0.332 nan 4.420 nan 0.000 0.275 208 P C -1.040 176.288 177.300 0.048 0.000 1.227 208 P CA -0.023 63.105 63.100 0.046 0.000 0.781 208 P CB 0.911 32.635 31.700 0.039 0.000 0.906 209 L N 3.674 124.919 121.223 0.037 0.000 2.406 209 L HA 0.488 4.829 4.340 0.000 0.000 0.272 209 L C -1.046 175.859 176.870 0.059 0.000 0.980 209 L CA -0.268 54.594 54.840 0.036 0.000 0.831 209 L CB 1.694 43.791 42.059 0.063 0.000 1.253 209 L HN 0.170 nan 8.230 nan 0.000 0.406 210 D N 3.716 124.126 120.400 0.018 0.000 2.269 210 D HA 0.463 5.104 4.640 0.000 0.000 0.244 210 D C -1.135 175.218 176.300 0.088 0.000 0.992 210 D CA 0.198 54.231 54.000 0.055 0.000 0.894 210 D CB 1.604 42.384 40.800 -0.032 0.000 1.248 210 D HN 0.133 nan 8.370 nan 0.000 0.468 211 F N 0.938 120.816 119.950 -0.120 0.000 2.402 211 F HA 0.332 4.859 4.527 0.000 0.000 0.355 211 F C 0.733 176.503 175.800 -0.050 0.000 1.123 211 F CA -0.740 57.202 58.000 -0.097 0.000 1.021 211 F CB 1.394 40.288 39.000 -0.176 0.000 1.160 211 F HN 0.016 nan 8.300 nan 0.000 0.451 212 K N 5.783 126.218 120.400 0.058 0.000 2.752 212 K HA 0.396 4.716 4.320 0.000 0.000 0.199 212 K C -2.975 173.656 176.600 0.053 0.000 1.069 212 K CA -1.779 54.533 56.287 0.042 0.000 1.033 212 K CB 1.009 33.476 32.500 -0.055 0.000 1.229 212 K HN 0.178 nan 8.250 nan 0.000 0.572 213 P HA 0.112 nan 4.420 nan 0.000 0.274 213 P C -0.787 176.548 177.300 0.059 0.000 1.231 213 P CA -0.304 62.870 63.100 0.123 0.000 0.790 213 P CB 1.232 33.061 31.700 0.215 0.000 0.951 214 A N 2.112 124.946 122.820 0.024 0.000 2.271 214 A HA 0.636 4.956 4.320 0.000 0.000 0.288 214 A C 0.214 177.810 177.584 0.019 0.000 1.094 214 A CA -0.410 51.641 52.037 0.022 0.000 0.828 214 A CB -0.065 18.951 19.000 0.026 0.000 1.091 214 A HN 0.596 nan 8.150 nan 0.000 0.493 215 A N -0.361 122.473 122.820 0.023 0.000 2.531 215 A HA 0.538 4.858 4.320 0.000 0.000 0.236 215 A C 0.575 178.162 177.584 0.004 0.000 1.062 215 A CA 0.896 52.941 52.037 0.014 0.000 0.760 215 A CB -0.482 18.530 19.000 0.019 0.000 0.995 215 A HN 2.660 nan 8.150 nan 0.000 0.501 216 A N 0.000 122.815 122.820 -0.008 0.000 2.254 216 A HA 0.000 4.320 4.320 0.000 0.000 0.244 216 A CA 0.000 nan 52.037 nan 0.000 0.836 216 A CB 0.000 19.000 19.000 0.000 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486