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 2g2x_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYWLXKSEPD ELSIEALARL GEARWDGVRN YQARNFLRAX SVGDEFFFYH DATA SEQUENCE SSCPQPGIAG IARITRAAYP DPTALDPESH YHDAKATTDK NPWSAVDVAH DATA SEQUENCE VQTFPRVLEL GRLKQQAGLV ELPLVQKGSR LSVXPVTPEQ WAVIVALRL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.100 177.584 -0.807 0.000 1.274 2 A CA 0.000 51.694 52.037 -0.571 0.000 0.836 2 A CB 0.000 18.547 19.000 -0.755 0.000 0.831 3 Y N -0.881 118.972 120.300 -0.745 0.000 2.446 3 Y HA 0.633 5.183 4.550 0.000 0.000 0.338 3 Y C -0.108 175.298 175.900 -0.825 0.000 1.055 3 Y CA -1.099 56.613 58.100 -0.647 0.000 1.101 3 Y CB 0.951 39.077 38.460 -0.556 0.000 1.221 3 Y HN 0.410 nan 8.280 nan 0.000 0.460 4 W N 1.891 123.319 121.300 0.212 0.000 3.018 4 W HA 0.773 5.433 4.660 -0.000 0.000 0.382 4 W C -1.398 175.266 176.519 0.242 0.000 1.161 4 W CA -0.774 56.647 57.345 0.127 0.000 1.144 4 W CB 1.169 30.617 29.460 -0.020 0.000 1.499 4 W HN 0.473 nan 8.180 nan 0.000 0.596 8 S N 0.944 116.788 115.700 0.239 0.000 2.562 8 S HA 0.167 4.637 4.470 0.000 0.000 0.274 8 S C -1.686 172.996 174.600 0.136 0.000 1.160 8 S CA -0.712 57.536 58.200 0.081 0.000 0.933 8 S CB 1.582 64.732 63.200 -0.083 0.000 1.100 8 S HN 0.575 nan 8.310 nan 0.000 0.468 9 E N 4.344 124.574 120.200 0.049 0.000 2.257 9 E HA 0.249 4.599 4.350 0.000 0.000 0.278 9 E C -1.722 174.864 176.600 -0.023 0.000 1.049 9 E CA -2.185 54.230 56.400 0.025 0.000 0.876 9 E CB 0.825 30.529 29.700 0.007 0.000 1.035 9 E HN 0.330 nan 8.360 nan 0.000 0.419 10 P HA -0.237 nan 4.420 nan 0.000 0.217 10 P C 0.360 177.582 177.300 -0.130 0.000 1.162 10 P CA 1.332 64.256 63.100 -0.293 0.000 0.901 10 P CB 0.212 31.665 31.700 -0.412 0.000 0.793 11 D N -1.168 119.181 120.400 -0.084 0.000 2.310 11 D HA -0.117 4.523 4.640 0.000 0.000 0.212 11 D C 1.725 178.008 176.300 -0.028 0.000 0.965 11 D CA 0.869 54.839 54.000 -0.050 0.000 0.879 11 D CB -0.143 40.634 40.800 -0.040 0.000 0.921 11 D HN 0.428 nan 8.370 nan 0.000 0.510 12 E N -0.452 119.734 120.200 -0.023 0.000 2.127 12 E HA 0.075 4.426 4.350 0.000 0.000 0.191 12 E C 0.437 177.035 176.600 -0.002 0.000 0.964 12 E CA 0.189 56.582 56.400 -0.011 0.000 0.832 12 E CB 0.902 30.595 29.700 -0.012 0.000 0.790 12 E HN 0.010 nan 8.360 nan 0.000 0.465 13 L N 0.849 122.085 121.223 0.022 0.000 2.830 13 L HA 0.151 4.492 4.340 0.000 0.000 0.259 13 L C -0.917 176.111 176.870 0.264 0.000 0.943 13 L CA -0.304 54.602 54.840 0.110 0.000 0.997 13 L CB 1.677 43.779 42.059 0.072 0.000 1.427 13 L HN 0.004 nan 8.230 nan 0.000 0.456 14 S N 3.224 119.005 115.700 0.136 0.000 2.722 14 S HA 0.512 4.982 4.470 0.000 0.000 0.292 14 S C 1.020 175.530 174.600 -0.150 0.000 1.135 14 S CA -0.389 57.864 58.200 0.089 0.000 1.003 14 S CB 1.353 64.507 63.200 -0.077 0.000 1.067 14 S HN 0.669 nan 8.310 nan 0.000 0.546 15 I N 1.039 121.406 120.570 -0.338 0.000 2.394 15 I HA -0.035 4.135 4.170 0.000 0.000 0.251 15 I C 2.001 177.969 176.117 -0.248 0.000 1.136 15 I CA 1.645 62.498 61.300 -0.745 0.000 1.425 15 I CB -0.756 36.875 38.000 -0.614 0.000 1.079 15 I HN 0.810 nan 8.210 nan 0.000 0.425 16 E N 0.844 120.970 120.200 -0.123 0.000 2.051 16 E HA -0.135 4.215 4.350 0.000 0.000 0.192 16 E C 2.287 178.823 176.600 -0.107 0.000 0.991 16 E CA 1.580 57.917 56.400 -0.105 0.000 0.799 16 E CB -0.660 29.011 29.700 -0.049 0.000 0.748 16 E HN 0.577 nan 8.360 nan 0.000 0.449 17 A N 0.581 123.362 122.820 -0.063 0.000 1.933 17 A HA -0.137 4.183 4.320 0.000 0.000 0.218 17 A C 2.127 179.705 177.584 -0.009 0.000 1.175 17 A CA 1.178 53.199 52.037 -0.027 0.000 0.628 17 A CB -0.553 18.451 19.000 0.007 0.000 0.814 17 A HN 0.267 nan 8.150 nan 0.000 0.444 18 L N -0.320 120.902 121.223 -0.003 0.000 2.093 18 L HA 0.002 4.342 4.340 0.000 0.000 0.208 18 L C 2.602 179.476 176.870 0.008 0.000 1.085 18 L CA 2.011 56.898 54.840 0.078 0.000 0.755 18 L CB -0.776 41.382 42.059 0.165 0.000 0.904 18 L HN 0.324 nan 8.230 nan 0.000 0.435 19 A N -0.357 122.358 122.820 -0.175 0.000 1.933 19 A HA -0.195 4.125 4.320 0.000 0.000 0.218 19 A C 2.409 179.885 177.584 -0.180 0.000 1.175 19 A CA 1.698 53.489 52.037 -0.410 0.000 0.628 19 A CB -0.483 18.034 19.000 -0.804 0.000 0.814 19 A HN 0.515 nan 8.150 nan 0.000 0.444 20 R N -0.766 119.666 120.500 -0.114 0.000 2.090 20 R HA 0.095 4.435 4.340 0.000 0.000 0.228 20 R C 1.923 178.212 176.300 -0.018 0.000 1.110 20 R CA 1.121 57.186 56.100 -0.059 0.000 0.973 20 R CB -0.398 29.875 30.300 -0.045 0.000 0.869 20 R HN 0.475 nan 8.270 nan 0.000 0.440 21 L N -0.598 120.629 121.223 0.006 0.000 2.217 21 L HA -0.013 4.327 4.340 0.000 0.000 0.211 21 L C 1.757 178.656 176.870 0.048 0.000 1.107 21 L CA 1.059 55.920 54.840 0.036 0.000 0.783 21 L CB -0.304 41.794 42.059 0.064 0.000 0.919 21 L HN 0.526 nan 8.230 nan 0.000 0.442 22 G N -0.075 108.756 108.800 0.052 0.000 4.890 22 G HA2 -0.330 3.630 3.960 0.000 0.000 0.221 22 G HA3 -0.330 3.630 3.960 0.000 0.000 0.221 22 G C 0.248 175.214 174.900 0.110 0.000 1.472 22 G CA 0.226 45.367 45.100 0.068 0.000 0.962 22 G HN 0.354 nan 8.290 nan 0.000 0.671 23 E N 0.636 120.902 120.200 0.111 0.000 2.272 23 E HA 0.679 5.029 4.350 0.000 0.000 0.269 23 E C -0.439 176.252 176.600 0.152 0.000 0.877 23 E CA -0.221 56.263 56.400 0.140 0.000 0.755 23 E CB 1.727 31.493 29.700 0.111 0.000 1.192 23 E HN 1.258 nan 8.360 nan 0.000 0.422 24 A N 3.745 126.689 122.820 0.206 0.000 2.515 24 A HA 0.621 4.942 4.320 0.000 0.000 0.296 24 A C -1.132 176.600 177.584 0.246 0.000 1.094 24 A CA -0.778 51.382 52.037 0.206 0.000 0.718 24 A CB 1.605 20.734 19.000 0.216 0.000 1.307 24 A HN 0.672 nan 8.150 nan 0.000 0.408 25 R N 1.172 121.794 120.500 0.203 0.000 2.357 25 R HA 0.230 4.570 4.340 0.000 0.000 0.296 25 R C -1.142 175.276 176.300 0.197 0.000 1.052 25 R CA -0.370 55.864 56.100 0.223 0.000 0.988 25 R CB 0.632 31.044 30.300 0.187 0.000 1.025 25 R HN 0.763 nan 8.270 nan 0.000 0.469 26 W N 7.346 128.659 121.300 0.022 0.000 2.289 26 W HA 0.150 4.810 4.660 0.000 0.000 0.342 26 W C -1.193 175.243 176.519 -0.139 0.000 0.958 26 W CA -0.581 56.727 57.345 -0.061 0.000 1.492 26 W CB 0.342 29.733 29.460 -0.115 0.000 1.336 26 W HN 0.764 nan 8.180 nan 0.000 0.371 27 D N 0.290 120.569 120.400 -0.201 0.000 2.449 27 D HA 0.644 5.284 4.640 0.000 0.000 0.250 27 D C 1.024 176.987 176.300 -0.561 0.000 1.050 27 D CA -0.161 53.688 54.000 -0.252 0.000 1.024 27 D CB 1.110 41.830 40.800 -0.134 0.000 1.218 27 D HN 0.401 nan 8.370 nan 0.000 0.566 28 G N -1.571 106.832 108.800 -0.662 0.000 2.176 28 G HA2 -0.214 3.747 3.960 0.000 0.000 0.253 28 G HA3 -0.214 3.747 3.960 0.000 0.000 0.253 28 G C 0.029 174.482 174.900 -0.745 0.000 0.979 28 G CA 0.136 44.521 45.100 -1.191 0.000 0.641 28 G HN 0.633 nan 8.290 nan 0.000 0.530 29 V N 1.860 121.495 119.914 -0.466 0.000 2.479 29 V HA 0.405 4.525 4.120 0.000 0.000 0.281 29 V C 1.130 176.885 176.094 -0.565 0.000 1.031 29 V CA 0.179 62.273 62.300 -0.344 0.000 1.038 29 V CB 1.176 32.922 31.823 -0.130 0.000 0.981 29 V HN 0.320 nan 8.190 nan 0.000 0.478 30 R N 3.053 123.157 120.500 -0.660 0.000 2.629 30 R HA 0.231 4.572 4.340 0.000 0.000 0.408 30 R C 0.105 176.009 176.300 -0.660 0.000 1.057 30 R CA -0.220 55.158 56.100 -1.204 0.000 1.119 30 R CB 0.117 29.808 30.300 -1.015 0.000 1.403 30 R HN 0.666 nan 8.270 nan 0.000 0.576 31 N N 0.502 119.038 118.700 -0.274 0.000 2.424 31 N HA 0.055 4.795 4.740 0.000 0.000 0.271 31 N C 0.545 176.103 175.510 0.079 0.000 0.985 31 N CA -0.120 52.900 53.050 -0.051 0.000 0.921 31 N CB 0.807 39.291 38.487 -0.005 0.000 1.149 31 N HN -0.104 nan 8.380 nan 0.000 0.492 32 Y N 2.253 122.688 120.300 0.224 0.000 2.114 32 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 32 Y C 2.462 178.366 175.900 0.008 0.000 1.165 32 Y CA 1.924 60.114 58.100 0.150 0.000 1.148 32 Y CB -0.210 38.289 38.460 0.065 0.000 0.972 32 Y HN 0.619 nan 8.280 nan 0.000 0.504 33 Q N 0.218 120.085 119.800 0.112 0.000 2.050 33 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 33 Q C 2.350 178.248 176.000 -0.169 0.000 0.980 33 Q CA 1.859 57.595 55.803 -0.113 0.000 0.840 33 Q CB -0.665 28.020 28.738 -0.088 0.000 0.898 33 Q HN 0.395 nan 8.270 nan 0.000 0.424 34 A N 0.800 123.639 122.820 0.032 0.000 1.940 34 A HA -0.224 4.097 4.320 0.000 0.000 0.219 34 A C 2.184 179.801 177.584 0.055 0.000 1.176 34 A CA 1.715 53.824 52.037 0.120 0.000 0.631 34 A CB -0.728 18.329 19.000 0.095 0.000 0.814 34 A HN 0.446 nan 8.150 nan 0.000 0.446 35 R N -0.145 120.383 120.500 0.047 0.000 2.083 35 R HA -0.184 4.156 4.340 0.000 0.000 0.237 35 R C 1.659 177.950 176.300 -0.014 0.000 1.137 35 R CA 1.880 58.011 56.100 0.053 0.000 0.951 35 R CB -0.429 29.963 30.300 0.154 0.000 0.851 35 R HN 0.528 nan 8.270 nan 0.000 0.434 36 N N 0.170 118.830 118.700 -0.067 0.000 2.149 36 N HA -0.169 4.572 4.740 0.000 0.000 0.188 36 N C 1.544 176.998 175.510 -0.094 0.000 1.019 36 N CA 1.260 54.235 53.050 -0.126 0.000 0.857 36 N CB -0.428 37.924 38.487 -0.225 0.000 0.997 36 N HN 0.184 nan 8.380 nan 0.000 0.426 37 F N 1.193 121.125 119.950 -0.031 0.000 2.206 37 F HA 0.085 4.612 4.527 0.000 0.000 0.298 37 F C 2.243 177.796 175.800 -0.411 0.000 1.090 37 F CA 0.200 58.136 58.000 -0.107 0.000 1.323 37 F CB -0.789 38.209 39.000 -0.003 0.000 1.028 37 F HN -0.029 nan 8.300 nan 0.000 0.492 38 L N -0.403 120.731 121.223 -0.150 0.000 2.042 38 L HA -0.222 4.118 4.340 0.000 0.000 0.210 38 L C 2.355 179.084 176.870 -0.235 0.000 1.076 38 L CA 1.401 56.066 54.840 -0.292 0.000 0.749 38 L CB -0.565 41.385 42.059 -0.181 0.000 0.893 38 L HN 0.052 nan 8.230 nan 0.000 0.432 39 R N -0.219 120.209 120.500 -0.120 0.000 2.316 39 R HA 0.072 4.412 4.340 0.000 0.000 0.202 39 R C 0.786 177.060 176.300 -0.043 0.000 1.029 39 R CA 0.324 56.383 56.100 -0.069 0.000 1.018 39 R CB -0.145 30.133 30.300 -0.037 0.000 0.888 39 R HN 0.285 nan 8.270 nan 0.000 0.471 43 V N 2.210 122.132 119.914 0.014 0.000 2.599 43 V HA 0.449 4.570 4.120 0.000 0.000 0.300 43 V C 1.539 177.642 176.094 0.015 0.000 1.034 43 V CA 1.929 64.240 62.300 0.019 0.000 1.115 43 V CB 0.210 32.042 31.823 0.014 0.000 0.934 43 V HN 1.585 nan 8.190 nan 0.000 0.485 44 G N 3.797 112.611 108.800 0.025 0.000 2.232 44 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 44 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 44 G C -0.011 174.886 174.900 -0.005 0.000 0.996 44 G CA -0.022 45.081 45.100 0.005 0.000 0.626 44 G HN 0.655 nan 8.290 nan 0.000 0.509 45 D N 1.663 122.081 120.400 0.031 0.000 2.423 45 D HA 0.493 5.134 4.640 0.000 0.000 0.238 45 D C 0.696 177.070 176.300 0.123 0.000 1.142 45 D CA 0.547 54.582 54.000 0.059 0.000 0.884 45 D CB 0.687 41.644 40.800 0.261 0.000 1.199 45 D HN 0.586 nan 8.370 nan 0.000 0.438 46 E N 0.187 120.437 120.200 0.084 0.000 2.244 46 E HA 0.602 4.953 4.350 0.000 0.000 0.266 46 E C -0.763 176.055 176.600 0.363 0.000 0.914 46 E CA -0.904 55.581 56.400 0.143 0.000 0.794 46 E CB 1.776 31.487 29.700 0.018 0.000 1.210 46 E HN 0.360 nan 8.360 nan 0.000 0.414 47 F N -1.107 118.976 119.950 0.222 0.000 2.631 47 F HA 0.565 5.092 4.527 0.000 0.000 0.308 47 F C -1.362 174.522 175.800 0.140 0.000 1.097 47 F CA -1.451 56.686 58.000 0.229 0.000 0.952 47 F CB 0.584 39.658 39.000 0.124 0.000 1.307 47 F HN 0.192 nan 8.300 nan 0.000 0.450 48 F N 2.691 122.862 119.950 0.367 0.000 2.456 48 F HA 0.293 4.821 4.527 0.001 0.000 0.358 48 F C -0.133 175.824 175.800 0.260 0.000 1.095 48 F CA -0.576 57.490 58.000 0.109 0.000 1.216 48 F CB 0.596 39.623 39.000 0.044 0.000 1.125 48 F HN 0.501 nan 8.300 nan 0.000 0.549 49 F N 5.280 125.333 119.950 0.171 0.000 2.404 49 F HA 0.224 4.751 4.527 0.000 0.000 0.359 49 F C -0.694 175.239 175.800 0.223 0.000 1.134 49 F CA -0.644 57.508 58.000 0.253 0.000 1.160 49 F CB 0.029 39.069 39.000 0.067 0.000 1.186 49 F HN 0.385 nan 8.300 nan 0.000 0.526 50 Y N 6.169 126.625 120.300 0.261 0.000 2.353 50 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 50 Y C -0.364 175.733 175.900 0.328 0.000 0.972 50 Y CA -0.673 57.560 58.100 0.222 0.000 1.157 50 Y CB 0.276 38.837 38.460 0.168 0.000 1.157 50 Y HN 0.486 nan 8.280 nan 0.000 0.495 51 H N 4.593 123.531 119.070 -0.221 0.000 2.864 51 H HA 0.275 4.831 4.556 0.000 0.000 0.281 51 H C 0.017 175.159 175.328 -0.311 0.000 1.093 51 H CA -0.372 55.602 56.048 -0.123 0.000 1.453 51 H CB 0.677 30.395 29.762 -0.075 0.000 1.462 51 H HN 0.718 nan 8.280 nan 0.000 0.480 52 S N 1.618 117.393 115.700 0.125 0.000 2.739 52 S HA 0.291 4.761 4.470 0.000 0.000 0.306 52 S C 0.401 175.070 174.600 0.114 0.000 1.115 52 S CA -0.898 57.421 58.200 0.197 0.000 0.985 52 S CB 1.727 65.157 63.200 0.384 0.000 1.133 52 S HN 0.666 nan 8.310 nan 0.000 0.541 53 S N -0.579 115.188 115.700 0.112 0.000 3.559 53 S HA -0.134 4.336 4.470 0.000 0.000 0.369 53 S C 0.314 174.935 174.600 0.034 0.000 0.987 53 S CA 0.642 58.881 58.200 0.065 0.000 1.187 53 S CB -2.809 60.423 63.200 0.053 0.000 0.914 53 S HN 1.657 nan 8.310 nan 0.000 0.480 54 C N -2.031 117.288 119.300 0.031 0.000 3.323 54 C HA 0.796 5.256 4.460 0.000 0.000 0.324 54 C C -1.029 173.970 174.990 0.014 0.000 1.428 54 C CA -1.248 57.776 59.018 0.009 0.000 1.368 54 C CB 0.842 28.576 27.740 -0.010 0.000 1.731 54 C HN 0.253 nan 8.230 nan 0.000 0.455 55 P HA -0.107 nan 4.420 nan 0.000 0.218 55 P C 0.289 177.598 177.300 0.015 0.000 1.149 55 P CA 1.581 64.688 63.100 0.012 0.000 0.817 55 P CB 0.256 31.961 31.700 0.007 0.000 0.785 56 Q N 0.670 120.480 119.800 0.017 0.000 2.965 56 Q HA 0.270 4.610 4.340 0.000 0.000 0.288 56 Q C -2.465 173.533 176.000 -0.003 0.000 0.974 56 Q CA -2.147 53.666 55.803 0.016 0.000 0.849 56 Q CB 1.210 29.964 28.738 0.026 0.000 1.280 56 Q HN 0.130 nan 8.270 nan 0.000 0.441 57 P HA 0.314 nan 4.420 nan 0.000 0.271 57 P C -0.064 177.116 177.300 -0.200 0.000 1.216 57 P CA 0.563 63.591 63.100 -0.120 0.000 0.776 57 P CB 1.458 33.169 31.700 0.019 0.000 0.881 58 G N 1.804 110.241 108.800 -0.605 0.000 2.337 58 G HA2 0.189 4.149 3.960 0.000 0.000 0.298 58 G HA3 0.189 4.149 3.960 0.000 0.000 0.298 58 G C -1.430 173.236 174.900 -0.389 0.000 1.335 58 G CA -0.918 43.978 45.100 -0.340 0.000 0.875 58 G HN 0.419 nan 8.290 nan 0.000 0.579 59 I N 1.722 122.282 120.570 -0.016 0.000 2.379 59 I HA 0.385 4.556 4.170 0.000 0.000 0.290 59 I C 1.421 177.498 176.117 -0.067 0.000 1.063 59 I CA 0.197 61.515 61.300 0.030 0.000 1.351 59 I CB 1.507 39.516 38.000 0.015 0.000 1.410 59 I HN 0.717 nan 8.210 nan 0.000 0.505 60 A N 5.093 127.751 122.820 -0.269 0.000 2.169 60 A HA 0.596 4.916 4.320 0.000 0.000 0.210 60 A C 0.954 178.164 177.584 -0.623 0.000 1.168 60 A CA 0.677 52.470 52.037 -0.406 0.000 0.813 60 A CB 0.145 18.624 19.000 -0.869 0.000 0.861 60 A HN 0.860 nan 8.150 nan 0.000 0.481 61 G N -1.418 106.866 108.800 -0.860 0.000 2.325 61 G HA2 0.441 4.401 3.960 0.000 0.000 0.295 61 G HA3 0.441 4.401 3.960 0.000 0.000 0.295 61 G C -1.614 172.857 174.900 -0.716 0.000 1.274 61 G CA -0.584 43.720 45.100 -1.326 0.000 0.857 61 G HN 0.194 nan 8.290 nan 0.000 0.499 62 I N 0.548 120.789 120.570 -0.548 0.000 2.569 62 I HA 0.738 4.909 4.170 0.000 0.000 0.296 62 I C 0.356 176.223 176.117 -0.417 0.000 1.028 62 I CA -0.832 60.285 61.300 -0.305 0.000 1.082 62 I CB 2.072 40.031 38.000 -0.069 0.000 1.264 62 I HN 0.935 nan 8.210 nan 0.000 0.429 63 A N 5.299 127.765 122.820 -0.589 0.000 2.564 63 A HA 0.958 5.278 4.320 0.000 0.000 0.288 63 A C -1.121 176.172 177.584 -0.484 0.000 1.164 63 A CA -0.746 50.953 52.037 -0.564 0.000 0.712 63 A CB 2.066 20.730 19.000 -0.561 0.000 1.303 63 A HN 0.821 nan 8.150 nan 0.000 0.418 64 R N -0.162 120.282 120.500 -0.093 0.000 2.837 64 R HA 0.725 5.065 4.340 0.000 0.000 0.271 64 R C -1.391 175.067 176.300 0.263 0.000 0.993 64 R CA -0.808 55.357 56.100 0.109 0.000 0.931 64 R CB 0.955 31.289 30.300 0.056 0.000 1.206 64 R HN 0.395 nan 8.270 nan 0.000 0.474 65 I N 2.801 123.503 120.570 0.219 0.000 2.352 65 I HA 0.100 4.270 4.170 0.000 0.000 0.290 65 I C 1.171 177.347 176.117 0.098 0.000 1.036 65 I CA -0.228 61.154 61.300 0.137 0.000 1.336 65 I CB 0.996 39.020 38.000 0.040 0.000 1.407 65 I HN 0.997 nan 8.210 nan 0.000 0.497 66 T N 3.125 117.742 114.554 0.105 0.000 3.023 66 T HA 0.223 4.573 4.350 0.000 0.000 0.253 66 T C 0.739 175.470 174.700 0.053 0.000 1.038 66 T CA -0.239 61.907 62.100 0.077 0.000 0.962 66 T CB 0.486 69.408 68.868 0.090 0.000 1.018 66 T HN 0.585 nan 8.240 nan 0.000 0.521 67 R N 0.575 121.112 120.500 0.061 0.000 2.523 67 R HA 0.628 4.968 4.340 0.000 0.000 0.278 67 R C -0.878 175.468 176.300 0.078 0.000 1.150 67 R CA -0.479 55.646 56.100 0.042 0.000 0.987 67 R CB 1.418 31.720 30.300 0.003 0.000 1.232 67 R HN 0.248 nan 8.270 nan 0.000 0.424 68 A N 2.860 125.711 122.820 0.051 0.000 2.409 68 A HA 0.516 4.836 4.320 0.000 0.000 0.246 68 A C 0.270 177.935 177.584 0.134 0.000 1.099 68 A CA 0.286 52.352 52.037 0.049 0.000 0.789 68 A CB 0.104 19.119 19.000 0.025 0.000 1.053 68 A HN 0.922 nan 8.150 nan 0.000 0.503 69 A N 0.072 122.935 122.820 0.071 0.000 2.584 69 A HA 0.437 4.757 4.320 0.000 0.000 0.239 69 A C -0.131 177.570 177.584 0.196 0.000 1.043 69 A CA 1.192 53.278 52.037 0.080 0.000 0.756 69 A CB -0.806 18.187 19.000 -0.012 0.000 0.963 69 A HN 1.814 nan 8.150 nan 0.000 0.511 70 Y N -0.575 119.723 120.300 -0.002 0.000 2.597 70 Y HA 0.689 5.240 4.550 0.001 0.000 0.340 70 Y C -3.285 172.627 175.900 0.020 0.000 1.097 70 Y CA -3.519 54.585 58.100 0.007 0.000 1.037 70 Y CB 0.240 38.707 38.460 0.012 0.000 1.305 70 Y HN 0.398 nan 8.280 nan 0.000 0.463 71 P HA -0.042 nan 4.420 nan 0.000 0.260 71 P C -0.512 176.697 177.300 -0.150 0.000 1.185 71 P CA 0.513 63.593 63.100 -0.035 0.000 0.763 71 P CB 0.388 32.118 31.700 0.050 0.000 0.776 72 D N 6.295 126.613 120.400 -0.136 0.000 2.349 72 D HA -0.005 4.635 4.640 0.000 0.000 0.266 72 D C -1.043 175.247 176.300 -0.017 0.000 1.293 72 D CA -1.912 52.006 54.000 -0.135 0.000 0.926 72 D CB 0.558 41.330 40.800 -0.046 0.000 1.090 72 D HN 0.248 nan 8.370 nan 0.000 0.502 73 P HA -0.157 nan 4.420 nan 0.000 0.220 73 P C 1.188 178.528 177.300 0.067 0.000 1.148 73 P CA 1.075 64.214 63.100 0.065 0.000 0.803 73 P CB -0.097 31.666 31.700 0.104 0.000 0.782 74 T N -2.541 112.050 114.554 0.063 0.000 2.929 74 T HA -0.002 4.349 4.350 0.000 0.000 0.271 74 T C 1.999 176.759 174.700 0.100 0.000 1.085 74 T CA 1.081 63.237 62.100 0.093 0.000 1.125 74 T CB -0.914 68.040 68.868 0.143 0.000 0.874 74 T HN 0.041 nan 8.240 nan 0.000 0.494 75 A N 1.035 123.901 122.820 0.076 0.000 2.014 75 A HA 0.281 4.602 4.320 0.000 0.000 0.218 75 A C 2.032 179.631 177.584 0.025 0.000 1.163 75 A CA 0.895 52.968 52.037 0.060 0.000 0.652 75 A CB -0.452 18.645 19.000 0.161 0.000 0.808 75 A HN 0.488 nan 8.150 nan 0.000 0.449 76 L N -0.412 120.851 121.223 0.068 0.000 2.554 76 L HA 0.200 4.540 4.340 0.000 0.000 0.225 76 L C 0.348 177.295 176.870 0.127 0.000 1.104 76 L CA 0.254 55.142 54.840 0.081 0.000 0.866 76 L CB -0.105 41.993 42.059 0.065 0.000 1.047 76 L HN 0.177 nan 8.230 nan 0.000 0.468 77 D N 0.489 120.962 120.400 0.123 0.000 2.365 77 D HA 0.143 4.784 4.640 0.000 0.000 0.237 77 D C -1.712 174.658 176.300 0.117 0.000 1.190 77 D CA -1.979 52.079 54.000 0.097 0.000 0.867 77 D CB 1.844 42.679 40.800 0.059 0.000 1.050 77 D HN -0.061 nan 8.370 nan 0.000 0.491 78 P HA -0.096 nan 4.420 nan 0.000 0.219 78 P C 0.767 177.988 177.300 -0.132 0.000 1.146 78 P CA 0.928 63.978 63.100 -0.082 0.000 0.808 78 P CB 0.365 32.010 31.700 -0.093 0.000 0.779 79 E N -0.734 119.411 120.200 -0.091 0.000 2.208 79 E HA -0.034 4.316 4.350 0.000 0.000 0.193 79 E C 0.900 177.366 176.600 -0.224 0.000 0.988 79 E CA 0.381 56.695 56.400 -0.143 0.000 0.828 79 E CB -0.207 29.431 29.700 -0.104 0.000 0.763 79 E HN 0.143 nan 8.360 nan 0.000 0.478 80 S N 0.159 115.773 115.700 -0.143 0.000 2.564 80 S HA -0.002 4.469 4.470 0.000 0.000 0.278 80 S C 0.866 175.333 174.600 -0.222 0.000 1.333 80 S CA -0.597 57.495 58.200 -0.180 0.000 1.048 80 S CB 0.523 63.718 63.200 -0.009 0.000 0.900 80 S HN 0.190 nan 8.310 nan 0.000 0.505 81 H N 3.641 122.530 119.070 -0.301 0.000 2.546 81 H HA 0.022 4.578 4.556 0.000 0.000 0.277 81 H C 0.093 175.210 175.328 -0.352 0.000 1.004 81 H CA 0.987 56.809 56.048 -0.376 0.000 1.231 81 H CB 0.003 29.436 29.762 -0.548 0.000 1.382 81 H HN 0.692 nan 8.280 nan 0.000 0.580 82 Y N 0.018 120.352 120.300 0.058 0.000 2.532 82 Y HA 0.050 4.600 4.550 0.000 0.000 0.283 82 Y C 1.304 177.189 175.900 -0.026 0.000 1.181 82 Y CA -0.755 57.325 58.100 -0.034 0.000 1.256 82 Y CB -0.595 37.805 38.460 -0.099 0.000 1.112 82 Y HN 0.202 nan 8.280 nan 0.000 0.521 83 H N 1.471 120.567 119.070 0.044 0.000 2.871 83 H HA 0.055 4.611 4.556 0.000 0.000 0.355 83 H C -0.782 174.571 175.328 0.043 0.000 1.092 83 H CA 0.716 56.786 56.048 0.036 0.000 1.420 83 H CB 0.965 30.733 29.762 0.010 0.000 1.400 83 H HN 0.192 nan 8.280 nan 0.000 0.604 84 D N 2.702 122.690 120.400 -0.687 0.000 2.481 84 D HA 0.295 4.936 4.640 0.000 0.000 0.246 84 D C 0.600 176.523 176.300 -0.628 0.000 1.109 84 D CA -0.120 53.627 54.000 -0.422 0.000 0.845 84 D CB 1.544 42.344 40.800 0.001 0.000 1.160 84 D HN 0.689 nan 8.370 nan 0.000 0.534 85 A N 4.517 127.143 122.820 -0.323 0.000 1.972 85 A HA -0.151 4.170 4.320 0.000 0.000 0.219 85 A C 1.684 179.266 177.584 -0.003 0.000 1.169 85 A CA 1.230 53.253 52.037 -0.022 0.000 0.635 85 A CB -0.102 18.995 19.000 0.161 0.000 0.810 85 A HN 0.583 nan 8.150 nan 0.000 0.446 86 K N -0.423 119.978 120.400 0.003 0.000 2.444 86 K HA 0.308 4.629 4.320 0.000 0.000 0.193 86 K C 0.477 177.081 176.600 0.006 0.000 1.024 86 K CA 0.259 56.558 56.287 0.021 0.000 1.077 86 K CB 0.026 32.550 32.500 0.040 0.000 0.833 86 K HN 0.454 nan 8.250 nan 0.000 0.517 87 A N 1.644 124.459 122.820 -0.010 0.000 2.316 87 A HA 0.388 4.709 4.320 0.000 0.000 0.284 87 A C 0.329 177.911 177.584 -0.003 0.000 1.115 87 A CA -0.296 51.737 52.037 -0.006 0.000 0.812 87 A CB 0.565 19.582 19.000 0.028 0.000 1.064 87 A HN 0.218 nan 8.150 nan 0.000 0.489 88 T N -2.299 112.254 114.554 -0.002 0.000 2.838 88 T HA 0.480 4.830 4.350 0.000 0.000 0.292 88 T C 0.903 175.608 174.700 0.008 0.000 1.113 88 T CA 0.236 62.341 62.100 0.008 0.000 1.008 88 T CB 0.823 69.695 68.868 0.006 0.000 1.259 88 T HN 0.369 nan 8.240 nan 0.000 0.520 89 T N 0.388 114.952 114.554 0.016 0.000 2.746 89 T HA -0.092 4.258 4.350 0.000 0.000 0.267 89 T C 1.359 176.064 174.700 0.009 0.000 1.039 89 T CA 1.614 63.725 62.100 0.018 0.000 1.142 89 T CB -0.468 68.413 68.868 0.022 0.000 0.866 89 T HN 0.769 nan 8.240 nan 0.000 0.444 90 D N 0.339 120.741 120.400 0.003 0.000 2.355 90 D HA -0.013 4.627 4.640 0.000 0.000 0.218 90 D C 0.250 176.540 176.300 -0.017 0.000 1.004 90 D CA 0.648 54.646 54.000 -0.004 0.000 0.880 90 D CB 0.247 41.045 40.800 -0.003 0.000 0.911 90 D HN 0.135 nan 8.370 nan 0.000 0.528 91 K N 1.395 121.782 120.400 -0.022 0.000 2.992 91 K HA 0.139 4.459 4.320 0.000 0.000 0.178 91 K C -0.965 175.598 176.600 -0.061 0.000 1.122 91 K CA -0.481 55.780 56.287 -0.043 0.000 0.926 91 K CB 0.532 33.009 32.500 -0.038 0.000 1.121 91 K HN -0.087 nan 8.250 nan 0.000 0.610 92 N N 2.837 121.495 118.700 -0.069 0.000 2.501 92 N HA 0.217 4.957 4.740 0.000 0.000 0.245 92 N C -1.470 173.918 175.510 -0.202 0.000 0.974 92 N CA -1.703 51.295 53.050 -0.087 0.000 0.941 92 N CB 1.368 39.840 38.487 -0.025 0.000 1.122 92 N HN 0.092 nan 8.380 nan 0.000 0.507 93 P HA 0.050 nan 4.420 nan 0.000 0.241 93 P C -0.499 176.264 177.300 -0.895 0.000 1.191 93 P CA 0.433 63.111 63.100 -0.704 0.000 0.771 93 P CB 0.139 31.279 31.700 -0.933 0.000 0.929 94 W N 0.223 121.467 121.300 -0.094 0.000 2.516 94 W HA 0.486 5.146 4.660 0.000 0.000 0.343 94 W C 0.218 176.651 176.519 -0.143 0.000 1.094 94 W CA -0.628 56.636 57.345 -0.135 0.000 1.250 94 W CB 1.150 30.517 29.460 -0.155 0.000 1.308 94 W HN -0.324 nan 8.180 nan 0.000 0.588 95 S N 0.738 116.504 115.700 0.109 0.000 2.599 95 S HA 0.898 5.368 4.470 0.000 0.000 0.294 95 S C -0.730 173.786 174.600 -0.140 0.000 1.094 95 S CA -0.781 57.380 58.200 -0.065 0.000 0.931 95 S CB 1.793 64.959 63.200 -0.058 0.000 1.093 95 S HN 0.579 nan 8.310 nan 0.000 0.488 96 A N 0.965 123.580 122.820 -0.342 0.000 2.532 96 A HA 0.965 5.285 4.320 0.000 0.000 0.290 96 A C -0.879 176.556 177.584 -0.248 0.000 1.143 96 A CA -0.837 51.008 52.037 -0.321 0.000 0.728 96 A CB 1.188 19.912 19.000 -0.459 0.000 1.317 96 A HN 1.330 nan 8.150 nan 0.000 0.414 97 V N -2.010 117.905 119.914 0.001 0.000 3.114 97 V HA 0.761 4.881 4.120 0.000 0.000 0.308 97 V C -1.680 174.570 176.094 0.261 0.000 1.168 97 V CA -0.997 61.394 62.300 0.152 0.000 1.015 97 V CB 2.055 33.853 31.823 -0.041 0.000 1.050 97 V HN 0.710 nan 8.190 nan 0.000 0.433 98 D N 1.503 122.064 120.400 0.268 0.000 2.185 98 D HA 0.730 5.370 4.640 0.000 0.000 0.247 98 D C -0.099 176.333 176.300 0.220 0.000 1.027 98 D CA -0.016 54.136 54.000 0.254 0.000 0.861 98 D CB 2.129 43.048 40.800 0.198 0.000 1.202 98 D HN 1.035 nan 8.370 nan 0.000 0.453 99 V N -1.798 118.293 119.914 0.294 0.000 3.126 99 V HA 1.010 5.130 4.120 0.000 0.000 0.314 99 V C -0.905 175.370 176.094 0.303 0.000 1.138 99 V CA -0.934 61.572 62.300 0.342 0.000 1.034 99 V CB 1.693 33.843 31.823 0.545 0.000 1.075 99 V HN 0.656 nan 8.190 nan 0.000 0.442 100 A N 0.387 123.367 122.820 0.267 0.000 2.539 100 A HA 0.748 5.068 4.320 0.000 0.000 0.296 100 A C -0.994 176.698 177.584 0.180 0.000 1.073 100 A CA -0.696 51.466 52.037 0.209 0.000 0.700 100 A CB 1.204 20.292 19.000 0.147 0.000 1.296 100 A HN 1.531 nan 8.150 nan 0.000 0.405 101 H N 0.647 119.761 119.070 0.074 0.000 2.732 101 H HA 0.453 5.009 4.556 0.000 0.000 0.351 101 H C 0.317 175.641 175.328 -0.005 0.000 1.090 101 H CA 0.888 56.942 56.048 0.009 0.000 1.431 101 H CB 0.960 30.715 29.762 -0.011 0.000 1.447 101 H HN 0.210 nan 8.280 nan 0.000 0.582 102 V N 3.001 122.545 119.914 -0.617 0.000 2.948 102 V HA 0.176 4.296 4.120 0.000 0.000 0.234 102 V C 0.165 175.969 176.094 -0.483 0.000 1.205 102 V CA 0.492 62.577 62.300 -0.358 0.000 1.234 102 V CB 0.333 32.040 31.823 -0.193 0.000 1.020 102 V HN 0.787 nan 8.190 nan 0.000 0.491 103 Q N -0.573 118.787 119.800 -0.732 0.000 2.426 103 Q HA 0.400 4.740 4.340 0.000 0.000 0.278 103 Q C -1.357 174.463 176.000 -0.300 0.000 1.007 103 Q CA -0.185 55.429 55.803 -0.316 0.000 0.850 103 Q CB 2.596 31.327 28.738 -0.012 0.000 1.427 103 Q HN 0.318 nan 8.270 nan 0.000 0.391 104 T N 2.422 117.004 114.554 0.047 0.000 2.791 104 T HA 0.545 4.895 4.350 0.000 0.000 0.288 104 T C -0.768 174.003 174.700 0.117 0.000 0.999 104 T CA -0.365 61.744 62.100 0.014 0.000 0.952 104 T CB 0.048 68.993 68.868 0.128 0.000 0.938 104 T HN 0.294 nan 8.240 nan 0.000 0.444 105 F N 5.704 125.641 119.950 -0.021 0.000 2.518 105 F HA 0.301 4.828 4.527 0.000 0.000 0.359 105 F C -1.069 174.716 175.800 -0.025 0.000 1.118 105 F CA -2.170 55.811 58.000 -0.033 0.000 1.287 105 F CB 0.040 39.002 39.000 -0.064 0.000 1.132 105 F HN 0.494 nan 8.300 nan 0.000 0.587 106 P HA -0.092 nan 4.420 nan 0.000 0.216 106 P C -0.288 177.054 177.300 0.069 0.000 1.150 106 P CA 1.578 64.729 63.100 0.084 0.000 0.837 106 P CB 0.317 32.042 31.700 0.042 0.000 0.786 107 R N -0.995 119.548 120.500 0.072 0.000 2.575 107 R HA 0.438 4.778 4.340 0.000 0.000 0.293 107 R C -1.065 175.279 176.300 0.073 0.000 0.983 107 R CA -1.022 55.105 56.100 0.047 0.000 0.887 107 R CB 2.228 32.532 30.300 0.007 0.000 1.184 107 R HN -0.243 nan 8.270 nan 0.000 0.445 108 V N 4.316 124.261 119.914 0.053 0.000 2.673 108 V HA -0.013 4.107 4.120 0.000 0.000 0.303 108 V C 0.618 176.727 176.094 0.025 0.000 1.046 108 V CA 0.262 62.586 62.300 0.039 0.000 1.126 108 V CB 0.399 32.219 31.823 -0.004 0.000 0.934 108 V HN 0.541 nan 8.190 nan 0.000 0.487 109 L N 5.711 126.957 121.223 0.038 0.000 2.356 109 L HA 0.282 4.623 4.340 0.000 0.000 0.282 109 L C 0.774 177.641 176.870 -0.006 0.000 1.132 109 L CA -0.125 54.706 54.840 -0.015 0.000 0.923 109 L CB -0.330 41.697 42.059 -0.053 0.000 1.278 109 L HN 0.698 nan 8.230 nan 0.000 0.436 110 E N 1.346 121.542 120.200 -0.006 0.000 2.481 110 E HA -0.140 4.210 4.350 0.000 0.000 0.263 110 E C 0.900 177.527 176.600 0.043 0.000 0.992 110 E CA -0.272 56.134 56.400 0.010 0.000 0.938 110 E CB 1.050 30.754 29.700 0.006 0.000 0.933 110 E HN 0.409 nan 8.360 nan 0.000 0.453 111 L N 4.088 125.363 121.223 0.087 0.000 2.043 111 L HA -0.141 4.199 4.340 0.000 0.000 0.212 111 L C 1.979 178.892 176.870 0.073 0.000 1.075 111 L CA 2.602 57.526 54.840 0.141 0.000 0.752 111 L CB -0.919 41.257 42.059 0.194 0.000 0.891 111 L HN 0.732 nan 8.230 nan 0.000 0.432 112 G N -1.079 107.750 108.800 0.048 0.000 2.440 112 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 112 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 112 G C 1.759 176.667 174.900 0.012 0.000 1.154 112 G CA 0.865 45.982 45.100 0.028 0.000 0.767 112 G HN 0.375 nan 8.290 nan 0.000 0.552 113 R N 0.235 120.737 120.500 0.004 0.000 2.081 113 R HA 0.095 4.435 4.340 0.000 0.000 0.235 113 R C 2.592 178.880 176.300 -0.019 0.000 1.131 113 R CA 1.050 57.141 56.100 -0.014 0.000 0.960 113 R CB -0.633 29.650 30.300 -0.027 0.000 0.856 113 R HN 0.418 nan 8.270 nan 0.000 0.436 114 L N 0.211 121.429 121.223 -0.009 0.000 2.083 114 L HA -0.141 4.199 4.340 0.000 0.000 0.209 114 L C 2.117 178.980 176.870 -0.011 0.000 1.083 114 L CA 1.491 56.320 54.840 -0.018 0.000 0.752 114 L CB -0.374 41.688 42.059 0.005 0.000 0.899 114 L HN 0.155 nan 8.230 nan 0.000 0.433 115 K N -0.068 120.334 120.400 0.004 0.000 2.365 115 K HA -0.131 4.190 4.320 0.000 0.000 0.199 115 K C 1.818 178.416 176.600 -0.003 0.000 1.045 115 K CA 0.784 57.073 56.287 0.004 0.000 0.962 115 K CB -0.048 32.460 32.500 0.014 0.000 0.759 115 K HN 0.461 nan 8.250 nan 0.000 0.469 116 Q N 0.501 120.296 119.800 -0.007 0.000 2.444 116 Q HA -0.010 4.331 4.340 0.000 0.000 0.206 116 Q C -0.085 175.905 176.000 -0.017 0.000 0.948 116 Q CA 0.390 56.186 55.803 -0.011 0.000 0.946 116 Q CB 0.390 29.120 28.738 -0.013 0.000 1.027 116 Q HN 0.166 nan 8.270 nan 0.000 0.513 117 Q N -0.042 119.745 119.800 -0.021 0.000 2.406 117 Q HA 0.251 4.591 4.340 0.000 0.000 0.242 117 Q C 0.373 176.363 176.000 -0.018 0.000 1.036 117 Q CA -0.094 55.694 55.803 -0.026 0.000 0.904 117 Q CB 1.249 29.963 28.738 -0.039 0.000 1.244 117 Q HN 0.192 nan 8.270 nan 0.000 0.478 118 A N 2.645 125.457 122.820 -0.014 0.000 2.125 118 A HA -0.083 4.237 4.320 0.000 0.000 0.219 118 A C 1.785 179.365 177.584 -0.007 0.000 1.156 118 A CA 1.549 53.581 52.037 -0.008 0.000 0.671 118 A CB -0.267 18.729 19.000 -0.007 0.000 0.794 118 A HN 0.740 nan 8.150 nan 0.000 0.459 119 G N -0.924 107.869 108.800 -0.012 0.000 2.679 119 G HA2 0.124 4.084 3.960 0.000 0.000 0.212 119 G HA3 0.124 4.084 3.960 0.000 0.000 0.212 119 G C 1.023 175.919 174.900 -0.006 0.000 1.137 119 G CA 0.588 45.683 45.100 -0.008 0.000 0.787 119 G HN 0.470 nan 8.290 nan 0.000 0.534 120 L N 0.445 121.662 121.223 -0.010 0.000 2.910 120 L HA 0.252 4.592 4.340 0.000 0.000 0.252 120 L C 2.157 179.026 176.870 -0.003 0.000 1.195 120 L CA -0.315 54.521 54.840 -0.008 0.000 1.003 120 L CB 0.923 42.970 42.059 -0.020 0.000 1.328 120 L HN 0.047 nan 8.230 nan 0.000 0.540 121 V N 0.535 120.449 119.914 -0.000 0.000 2.453 121 V HA -0.233 3.887 4.120 0.000 0.000 0.252 121 V C 2.104 178.202 176.094 0.007 0.000 1.068 121 V CA 1.953 64.255 62.300 0.003 0.000 1.070 121 V CB 0.023 31.849 31.823 0.004 0.000 0.664 121 V HN 0.489 nan 8.190 nan 0.000 0.461 122 E N -0.287 119.918 120.200 0.009 0.000 2.478 122 E HA 0.113 4.463 4.350 0.000 0.000 0.194 122 E C 0.615 177.223 176.600 0.014 0.000 1.045 122 E CA -0.194 56.215 56.400 0.014 0.000 0.868 122 E CB 0.156 29.864 29.700 0.014 0.000 0.885 122 E HN 0.487 nan 8.360 nan 0.000 0.505 123 L N 2.380 123.608 121.223 0.009 0.000 2.369 123 L HA 0.151 4.491 4.340 0.000 0.000 0.279 123 L C -1.837 175.034 176.870 0.003 0.000 1.108 123 L CA -1.595 53.248 54.840 0.006 0.000 0.852 123 L CB 0.972 43.033 42.059 0.003 0.000 1.169 123 L HN -0.240 nan 8.230 nan 0.000 0.452 124 P HA -0.243 nan 4.420 nan 0.000 0.217 124 P C 1.577 178.871 177.300 -0.009 0.000 1.148 124 P CA 1.053 64.165 63.100 0.020 0.000 0.834 124 P CB 0.100 31.830 31.700 0.051 0.000 0.783 125 L N 0.172 121.369 121.223 -0.044 0.000 2.051 125 L HA -0.151 4.189 4.340 0.000 0.000 0.214 125 L C 1.758 178.586 176.870 -0.071 0.000 1.076 125 L CA 1.936 56.711 54.840 -0.109 0.000 0.758 125 L CB -0.922 41.027 42.059 -0.183 0.000 0.890 125 L HN -0.033 nan 8.230 nan 0.000 0.433 126 V N -3.167 116.725 119.914 -0.036 0.000 3.514 126 V HA 0.227 4.347 4.120 0.000 0.000 0.301 126 V C 0.510 176.604 176.094 0.000 0.000 1.346 126 V CA -0.370 61.922 62.300 -0.013 0.000 1.156 126 V CB -0.761 31.057 31.823 -0.009 0.000 1.029 126 V HN 0.433 nan 8.190 nan 0.000 0.428 127 Q N 1.620 121.421 119.800 0.003 0.000 2.257 127 Q HA 0.383 4.723 4.340 0.000 0.000 0.255 127 Q C -0.180 175.829 176.000 0.016 0.000 0.920 127 Q CA -0.520 55.291 55.803 0.012 0.000 0.927 127 Q CB 2.226 30.975 28.738 0.018 0.000 1.229 127 Q HN 0.484 nan 8.270 nan 0.000 0.433 128 K N 0.691 121.101 120.400 0.018 0.000 2.511 128 K HA -0.014 4.306 4.320 0.000 0.000 0.280 128 K C 0.786 177.400 176.600 0.023 0.000 1.008 128 K CA 1.297 57.596 56.287 0.020 0.000 1.050 128 K CB -0.063 32.449 32.500 0.019 0.000 0.889 128 K HN 0.852 nan 8.250 nan 0.000 0.484 129 G N 2.051 110.866 108.800 0.024 0.000 2.184 129 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 129 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 129 G C 0.142 175.061 174.900 0.031 0.000 0.975 129 G CA 0.537 45.653 45.100 0.027 0.000 0.642 129 G HN 0.748 nan 8.290 nan 0.000 0.536 130 S N 0.053 115.771 115.700 0.030 0.000 2.549 130 S HA 0.522 4.992 4.470 0.000 0.000 0.283 130 S C 1.268 175.889 174.600 0.035 0.000 1.320 130 S CA 0.107 58.328 58.200 0.035 0.000 1.058 130 S CB 0.425 63.642 63.200 0.029 0.000 0.882 130 S HN 0.335 nan 8.310 nan 0.000 0.498 131 R N 2.973 123.499 120.500 0.043 0.000 2.600 131 R HA 0.245 4.585 4.340 0.000 0.000 0.392 131 R C -0.792 175.538 176.300 0.050 0.000 1.032 131 R CA -0.424 55.702 56.100 0.042 0.000 1.139 131 R CB -0.462 29.861 30.300 0.039 0.000 1.400 131 R HN 0.498 nan 8.270 nan 0.000 0.566 132 L N 2.232 123.492 121.223 0.062 0.000 2.313 132 L HA 0.107 4.447 4.340 0.000 0.000 0.282 132 L C 1.207 178.120 176.870 0.071 0.000 1.092 132 L CA 0.423 55.317 54.840 0.091 0.000 0.831 132 L CB 1.348 43.489 42.059 0.136 0.000 1.159 132 L HN 0.116 nan 8.230 nan 0.000 0.442 133 S N 2.956 118.703 115.700 0.079 0.000 2.540 133 S HA 0.304 4.774 4.470 0.000 0.000 0.218 133 S C 0.370 175.019 174.600 0.083 0.000 0.977 133 S CA -0.208 58.039 58.200 0.077 0.000 0.918 133 S CB 0.086 63.333 63.200 0.078 0.000 0.806 133 S HN 0.314 nan 8.310 nan 0.000 0.496 137 V N 0.643 120.426 119.914 -0.218 0.000 2.577 137 V HA 0.522 4.643 4.120 0.000 0.000 0.303 137 V C 0.658 176.754 176.094 0.004 0.000 1.042 137 V CA -0.202 62.110 62.300 0.019 0.000 0.872 137 V CB 1.865 33.850 31.823 0.269 0.000 0.998 137 V HN 0.972 nan 8.190 nan 0.000 0.423 138 T N 2.612 117.182 114.554 0.027 0.000 2.899 138 T HA 0.293 4.644 4.350 0.000 0.000 0.295 138 T C -1.761 172.999 174.700 0.101 0.000 1.033 138 T CA -1.491 60.628 62.100 0.030 0.000 1.084 138 T CB 1.493 70.371 68.868 0.015 0.000 0.979 138 T HN 0.403 nan 8.240 nan 0.000 0.532 139 P HA -0.115 nan 4.420 nan 0.000 0.216 139 P C 1.230 178.579 177.300 0.083 0.000 1.153 139 P CA 1.121 64.269 63.100 0.079 0.000 0.858 139 P CB 0.060 31.817 31.700 0.094 0.000 0.789 140 E N -0.590 119.651 120.200 0.068 0.000 2.110 140 E HA -0.181 4.169 4.350 0.000 0.000 0.193 140 E C 2.114 178.756 176.600 0.070 0.000 0.988 140 E CA 1.202 57.636 56.400 0.057 0.000 0.804 140 E CB -0.842 28.879 29.700 0.035 0.000 0.745 140 E HN 0.413 nan 8.360 nan 0.000 0.458 141 Q N -0.780 119.073 119.800 0.088 0.000 2.172 141 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 141 Q C 1.838 177.928 176.000 0.150 0.000 0.964 141 Q CA 0.808 56.666 55.803 0.092 0.000 0.855 141 Q CB -0.235 28.560 28.738 0.094 0.000 0.918 141 Q HN 0.438 nan 8.270 nan 0.000 0.444 142 W N 1.153 122.452 121.300 -0.002 0.000 2.358 142 W HA -0.161 4.500 4.660 0.001 0.000 0.303 142 W C 1.985 178.520 176.519 0.028 0.000 1.208 142 W CA 1.797 59.159 57.345 0.028 0.000 1.274 142 W CB -0.171 29.022 29.460 -0.445 0.000 1.138 142 W HN 0.159 nan 8.180 nan 0.000 0.515 143 A N 0.687 123.616 122.820 0.180 0.000 1.902 143 A HA -0.211 4.109 4.320 0.000 0.000 0.217 143 A C 2.154 179.733 177.584 -0.008 0.000 1.181 143 A CA 2.959 55.049 52.037 0.088 0.000 0.623 143 A CB -1.406 17.639 19.000 0.075 0.000 0.818 143 A HN 0.337 nan 8.150 nan 0.000 0.443 144 V N -1.611 118.292 119.914 -0.018 0.000 2.407 144 V HA -0.208 3.912 4.120 0.000 0.000 0.248 144 V C 2.200 178.215 176.094 -0.132 0.000 1.055 144 V CA 2.067 64.331 62.300 -0.060 0.000 1.049 144 V CB -0.851 30.946 31.823 -0.044 0.000 0.662 144 V HN 0.473 nan 8.190 nan 0.000 0.455 145 I N 1.283 121.737 120.570 -0.193 0.000 2.252 145 I HA -0.140 4.030 4.170 0.000 0.000 0.245 145 I C 2.591 178.469 176.117 -0.397 0.000 1.102 145 I CA 1.847 62.922 61.300 -0.374 0.000 1.385 145 I CB -0.378 37.204 38.000 -0.698 0.000 1.064 145 I HN 0.437 nan 8.210 nan 0.000 0.414 146 V N -1.017 118.708 119.914 -0.316 0.000 2.759 146 V HA -0.066 4.054 4.120 0.000 0.000 0.256 146 V C 2.459 178.423 176.094 -0.216 0.000 1.080 146 V CA 1.438 63.578 62.300 -0.266 0.000 1.101 146 V CB -1.256 30.491 31.823 -0.127 0.000 0.698 146 V HN 0.320 nan 8.190 nan 0.000 0.477 147 A N 0.261 122.984 122.820 -0.162 0.000 2.014 147 A HA 0.137 4.457 4.320 0.000 0.000 0.218 147 A C 2.203 179.696 177.584 -0.151 0.000 1.163 147 A CA 1.517 53.479 52.037 -0.124 0.000 0.652 147 A CB -0.491 18.459 19.000 -0.083 0.000 0.808 147 A HN 0.551 nan 8.150 nan 0.000 0.449 148 L N -1.147 119.960 121.223 -0.193 0.000 2.156 148 L HA -0.065 4.276 4.340 0.000 0.000 0.208 148 L C 2.689 179.419 176.870 -0.233 0.000 1.095 148 L CA 0.893 55.619 54.840 -0.190 0.000 0.770 148 L CB -0.324 41.616 42.059 -0.198 0.000 0.914 148 L HN 0.406 nan 8.230 nan 0.000 0.439 149 R N 0.365 120.662 120.500 -0.339 0.000 2.237 149 R HA -0.050 4.290 4.340 0.000 0.000 0.219 149 R C 0.423 176.562 176.300 -0.267 0.000 1.080 149 R CA 0.258 56.100 56.100 -0.430 0.000 0.995 149 R CB 0.052 29.923 30.300 -0.716 0.000 0.875 149 R HN 0.192 nan 8.270 nan 0.000 0.462 150 L N 0.000 121.105 121.223 -0.197 0.000 2.949 150 L HA 0.000 4.340 4.340 0.000 0.000 0.249 150 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 150 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502