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 2duk_1_B DATA FIRST_RESID 1 DATA SEQUENCE TRTYDREGFK KRAACLCFRS EQEDEVLLVS SSRYPDQWIV PGGGMEPEEE DATA SEQUENCE PGGAAVREVY EEAGVKGKLG RLLGIFENQD RKHRTYVYVL TVTEILEDWX DATA SEQUENCE XXXXXGRKRE WFKVEDAIKV LQCHKPVHAE YLEKLKLG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.677 174.700 -0.038 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 R N 2.180 122.652 120.500 -0.046 0.000 2.608 2 R HA 0.904 5.246 4.340 0.003 0.000 0.255 2 R C -0.431 175.721 176.300 -0.247 0.000 1.086 2 R CA -0.977 55.028 56.100 -0.158 0.000 1.125 2 R CB 1.365 31.570 30.300 -0.158 0.000 1.193 2 R HN 0.494 nan 8.270 nan 0.000 0.553 3 T N 0.156 114.405 114.554 -0.509 0.000 2.932 3 T HA 0.495 4.847 4.350 0.003 0.000 0.318 3 T C -1.979 172.358 174.700 -0.605 0.000 1.265 3 T CA -0.615 61.252 62.100 -0.388 0.000 1.036 3 T CB 0.980 69.763 68.868 -0.141 0.000 1.209 3 T HN 0.461 nan 8.240 nan 0.000 0.484 4 Y N 1.592 121.939 120.300 0.078 0.000 2.373 4 Y HA 0.395 4.946 4.550 0.003 0.000 0.336 4 Y C 0.304 176.271 175.900 0.112 0.000 0.979 4 Y CA -1.198 56.964 58.100 0.102 0.000 1.080 4 Y CB 1.316 39.823 38.460 0.079 0.000 1.190 4 Y HN 0.662 nan 8.280 nan 0.000 0.446 5 D N 2.346 122.920 120.400 0.290 0.000 2.351 5 D HA -0.114 4.527 4.640 0.003 0.000 0.232 5 D C 1.377 177.808 176.300 0.218 0.000 1.275 5 D CA 0.124 54.274 54.000 0.251 0.000 0.882 5 D CB 0.997 41.989 40.800 0.320 0.000 1.221 5 D HN 0.712 nan 8.370 nan 0.000 0.485 6 R N 1.259 121.861 120.500 0.170 0.000 2.357 6 R HA -0.079 4.263 4.340 0.003 0.000 0.202 6 R C 0.287 176.656 176.300 0.114 0.000 1.047 6 R CA 1.033 57.208 56.100 0.124 0.000 1.034 6 R CB -0.380 29.979 30.300 0.097 0.000 0.875 6 R HN 0.544 nan 8.270 nan 0.000 0.473 7 E N -0.319 119.980 120.200 0.164 0.000 2.693 7 E HA 0.204 4.556 4.350 0.003 0.000 0.214 7 E C 0.301 176.866 176.600 -0.059 0.000 0.990 7 E CA 0.192 56.654 56.400 0.103 0.000 1.047 7 E CB 1.157 31.000 29.700 0.240 0.000 1.039 7 E HN 0.536 nan 8.360 nan 0.000 0.475 8 G N 1.095 109.897 108.800 0.003 0.000 2.217 8 G HA2 -0.287 3.674 3.960 0.003 0.000 0.246 8 G HA3 -0.287 3.674 3.960 0.003 0.000 0.246 8 G C 0.024 174.921 174.900 -0.004 0.000 0.990 8 G CA -0.403 44.642 45.100 -0.091 0.000 0.627 8 G HN 0.213 nan 8.290 nan 0.000 0.522 9 F N 2.025 122.078 119.950 0.170 0.000 2.538 9 F HA 0.397 4.926 4.527 0.003 0.000 0.371 9 F C 1.101 177.088 175.800 0.312 0.000 1.087 9 F CA 0.317 58.441 58.000 0.207 0.000 1.250 9 F CB 0.819 39.904 39.000 0.142 0.000 1.110 9 F HN 0.047 nan 8.300 nan 0.000 0.570 10 K N 4.350 125.075 120.400 0.542 0.000 2.276 10 K HA 0.187 4.509 4.320 0.003 0.000 0.283 10 K C -0.509 176.205 176.600 0.189 0.000 1.044 10 K CA -0.558 55.913 56.287 0.308 0.000 0.944 10 K CB 0.502 33.180 32.500 0.296 0.000 1.012 10 K HN 0.540 nan 8.250 nan 0.000 0.472 11 K N 4.294 124.722 120.400 0.046 0.000 2.234 11 K HA 0.246 4.568 4.320 0.003 0.000 0.282 11 K C -0.289 176.329 176.600 0.030 0.000 1.039 11 K CA -0.303 56.040 56.287 0.093 0.000 0.928 11 K CB 1.133 33.690 32.500 0.095 0.000 1.039 11 K HN 0.477 nan 8.250 nan 0.000 0.470 12 R N 1.027 121.577 120.500 0.083 0.000 2.867 12 R HA 0.723 5.065 4.340 0.003 0.000 0.268 12 R C -1.290 175.078 176.300 0.113 0.000 1.014 12 R CA -1.241 54.881 56.100 0.036 0.000 0.946 12 R CB 2.115 32.399 30.300 -0.027 0.000 1.208 12 R HN 0.613 nan 8.270 nan 0.000 0.477 13 A N 0.601 123.464 122.820 0.071 0.000 2.398 13 A HA 0.816 5.138 4.320 0.003 0.000 0.301 13 A C -1.343 176.274 177.584 0.055 0.000 1.041 13 A CA -0.460 51.642 52.037 0.109 0.000 0.711 13 A CB 1.855 20.931 19.000 0.127 0.000 1.240 13 A HN 0.779 nan 8.150 nan 0.000 0.420 14 A N 0.500 123.333 122.820 0.023 0.000 2.527 14 A HA 0.761 5.083 4.320 0.003 0.000 0.293 14 A C -0.895 176.686 177.584 -0.004 0.000 1.117 14 A CA -0.498 51.526 52.037 -0.021 0.000 0.723 14 A CB 1.229 20.182 19.000 -0.078 0.000 1.313 14 A HN 1.246 nan 8.150 nan 0.000 0.411 15 C N 1.053 120.344 119.300 -0.015 0.000 2.396 15 C HA 0.511 4.973 4.460 0.003 0.000 0.321 15 C C -0.044 174.891 174.990 -0.092 0.000 1.233 15 C CA -0.572 58.440 59.018 -0.010 0.000 1.440 15 C CB 0.202 27.952 27.740 0.017 0.000 2.110 15 C HN 0.725 nan 8.230 nan 0.000 0.473 16 L N 2.922 124.073 121.223 -0.120 0.000 2.565 16 L HA 0.139 4.481 4.340 0.003 0.000 0.275 16 L C 0.072 176.645 176.870 -0.496 0.000 1.137 16 L CA 0.218 54.865 54.840 -0.322 0.000 0.915 16 L CB -0.382 41.508 42.059 -0.281 0.000 1.232 16 L HN 0.701 nan 8.230 nan 0.000 0.473 17 C N 4.392 123.426 119.300 -0.444 0.000 2.394 17 C HA 0.486 4.948 4.460 0.003 0.000 0.362 17 C C 0.330 175.147 174.990 -0.289 0.000 1.268 17 C CA -0.537 58.310 59.018 -0.284 0.000 1.828 17 C CB -0.955 26.654 27.740 -0.217 0.000 2.442 17 C HN 0.454 nan 8.230 nan 0.000 0.549 18 F N 2.355 122.466 119.950 0.268 0.000 2.594 18 F HA 0.546 5.075 4.527 0.003 0.000 0.335 18 F C 1.503 177.534 175.800 0.385 0.000 1.058 18 F CA -1.094 57.137 58.000 0.385 0.000 0.981 18 F CB 1.042 40.156 39.000 0.191 0.000 1.289 18 F HN 0.510 nan 8.300 nan 0.000 0.490 19 R N -0.358 120.331 120.500 0.316 0.000 2.265 19 R HA 0.366 4.708 4.340 0.003 0.000 0.194 19 R C 0.058 176.353 176.300 -0.008 0.000 0.931 19 R CA 0.427 56.489 56.100 -0.064 0.000 1.032 19 R CB 0.585 30.451 30.300 -0.725 0.000 0.980 19 R HN 0.482 nan 8.270 nan 0.000 0.497 20 S N 0.021 115.743 115.700 0.037 0.000 2.643 20 S HA 0.072 4.544 4.470 0.003 0.000 0.270 20 S C -0.557 174.040 174.600 -0.006 0.000 1.166 20 S CA -0.762 57.445 58.200 0.011 0.000 0.815 20 S CB 1.695 64.874 63.200 -0.036 0.000 1.139 20 S HN 0.381 nan 8.310 nan 0.000 0.472 21 E N 0.756 120.942 120.200 -0.022 0.000 2.505 21 E HA 0.023 4.374 4.350 0.003 0.000 0.197 21 E C -0.122 176.411 176.600 -0.111 0.000 1.111 21 E CA 0.374 56.745 56.400 -0.048 0.000 0.887 21 E CB 0.006 29.695 29.700 -0.019 0.000 0.913 21 E HN 0.241 nan 8.360 nan 0.000 0.517 22 Q N 1.660 121.377 119.800 -0.138 0.000 2.217 22 Q HA 0.028 4.370 4.340 0.003 0.000 0.340 22 Q C -0.798 175.055 176.000 -0.246 0.000 0.893 22 Q CA -0.078 55.623 55.803 -0.169 0.000 1.142 22 Q CB 0.345 29.023 28.738 -0.100 0.000 1.288 22 Q HN 0.415 nan 8.270 nan 0.000 0.426 23 E N 0.148 120.053 120.200 -0.491 0.000 1.839 23 E HA -0.241 4.110 4.350 0.003 0.000 0.229 23 E C -0.836 175.635 176.600 -0.215 0.000 1.512 23 E CA 0.778 56.700 56.400 -0.797 0.000 0.767 23 E CB -0.548 28.454 29.700 -1.162 0.000 0.942 23 E HN 0.214 nan 8.360 nan 0.000 0.301 24 D N 1.576 121.985 120.400 0.015 0.000 2.399 24 D HA 0.080 4.722 4.640 0.003 0.000 0.269 24 D C -0.255 176.175 176.300 0.215 0.000 1.105 24 D CA 0.260 54.316 54.000 0.093 0.000 0.844 24 D CB 0.615 41.430 40.800 0.025 0.000 1.372 24 D HN 0.457 nan 8.370 nan 0.000 0.517 25 E N 1.385 121.801 120.200 0.360 0.000 2.283 25 E HA 0.354 4.705 4.350 0.003 0.000 0.258 25 E C -0.455 176.542 176.600 0.662 0.000 0.893 25 E CA -0.474 56.182 56.400 0.426 0.000 0.798 25 E CB 2.972 32.821 29.700 0.249 0.000 1.242 25 E HN -0.145 nan 8.360 nan 0.000 0.414 26 V N 0.567 120.724 119.914 0.406 0.000 3.234 26 V HA 0.550 4.672 4.120 0.003 0.000 0.317 26 V C -0.299 175.765 176.094 -0.050 0.000 1.081 26 V CA -1.108 61.217 62.300 0.041 0.000 1.037 26 V CB 1.106 32.804 31.823 -0.209 0.000 1.148 26 V HN 0.475 nan 8.190 nan 0.000 0.453 27 L N 1.496 122.477 121.223 -0.403 0.000 2.319 27 L HA 0.614 4.956 4.340 0.003 0.000 0.281 27 L C -0.667 176.000 176.870 -0.337 0.000 1.005 27 L CA -0.045 54.418 54.840 -0.628 0.000 0.828 27 L CB 0.841 42.326 42.059 -0.957 0.000 1.227 27 L HN 0.629 nan 8.230 nan 0.000 0.415 28 L N 5.460 126.533 121.223 -0.251 0.000 2.331 28 L HA 0.752 5.094 4.340 0.003 0.000 0.275 28 L C -0.387 176.560 176.870 0.128 0.000 1.022 28 L CA -1.156 53.610 54.840 -0.124 0.000 0.812 28 L CB 1.932 43.784 42.059 -0.344 0.000 1.257 28 L HN 0.455 nan 8.230 nan 0.000 0.435 29 V N -1.053 119.016 119.914 0.258 0.000 2.715 29 V HA 0.614 4.736 4.120 0.003 0.000 0.310 29 V C 0.224 176.496 176.094 0.297 0.000 1.054 29 V CA -0.808 61.691 62.300 0.332 0.000 0.928 29 V CB 1.582 33.471 31.823 0.110 0.000 1.007 29 V HN 0.859 nan 8.190 nan 0.000 0.437 30 S N 2.434 118.121 115.700 -0.020 0.000 2.562 30 S HA 0.266 4.737 4.470 0.003 0.000 0.281 30 S C 0.440 174.956 174.600 -0.140 0.000 1.333 30 S CA 0.209 58.188 58.200 -0.368 0.000 1.052 30 S CB 0.894 63.748 63.200 -0.578 0.000 0.884 30 S HN 1.531 nan 8.310 nan 0.000 0.506 31 S N 1.434 117.061 115.700 -0.122 0.000 2.552 31 S HA 0.053 4.524 4.470 0.003 0.000 0.289 31 S C 1.354 175.916 174.600 -0.064 0.000 1.304 31 S CA -0.003 58.176 58.200 -0.034 0.000 1.063 31 S CB 0.432 63.657 63.200 0.043 0.000 0.848 31 S HN 0.901 nan 8.310 nan 0.000 0.499 32 S N 3.521 119.187 115.700 -0.055 0.000 2.406 32 S HA -0.073 4.399 4.470 0.003 0.000 0.228 32 S C 1.891 176.412 174.600 -0.132 0.000 1.020 32 S CA 1.281 59.434 58.200 -0.077 0.000 0.965 32 S CB -0.216 62.953 63.200 -0.053 0.000 0.798 32 S HN 0.855 nan 8.310 nan 0.000 0.488 33 R N -1.350 119.025 120.500 -0.207 0.000 2.282 33 R HA 0.158 4.500 4.340 0.003 0.000 0.195 33 R C -0.491 175.470 176.300 -0.565 0.000 0.909 33 R CA 0.166 56.021 56.100 -0.408 0.000 1.039 33 R CB -0.117 29.851 30.300 -0.553 0.000 1.015 33 R HN 0.398 nan 8.270 nan 0.000 0.513 34 Y N 2.007 122.248 120.300 -0.098 0.000 2.787 34 Y HA 0.384 4.936 4.550 0.003 0.000 0.352 34 Y C -1.837 173.973 175.900 -0.150 0.000 1.027 34 Y CA -3.204 54.827 58.100 -0.116 0.000 1.219 34 Y CB 1.617 39.999 38.460 -0.130 0.000 1.110 34 Y HN -0.077 nan 8.280 nan 0.000 0.614 35 P HA -0.220 nan 4.420 nan 0.000 0.217 35 P C 0.604 177.772 177.300 -0.220 0.000 1.148 35 P CA 1.708 64.727 63.100 -0.135 0.000 0.834 35 P CB 0.563 32.203 31.700 -0.099 0.000 0.783 36 D N -1.188 119.135 120.400 -0.128 0.000 2.312 36 D HA -0.046 4.596 4.640 0.003 0.000 0.211 36 D C 1.006 177.172 176.300 -0.223 0.000 0.964 36 D CA 0.852 54.760 54.000 -0.153 0.000 0.877 36 D CB 0.003 40.777 40.800 -0.043 0.000 0.924 36 D HN 0.272 nan 8.370 nan 0.000 0.515 37 Q N -0.378 119.312 119.800 -0.183 0.000 2.260 37 Q HA 0.267 4.608 4.340 0.003 0.000 0.242 37 Q C -0.496 175.320 176.000 -0.307 0.000 0.932 37 Q CA -0.052 55.668 55.803 -0.139 0.000 0.891 37 Q CB 1.107 29.846 28.738 0.003 0.000 1.222 37 Q HN 0.122 nan 8.270 nan 0.000 0.453 38 W N 2.213 123.494 121.300 -0.032 0.000 2.666 38 W HA 0.598 5.260 4.660 0.002 0.000 0.334 38 W C -0.317 176.138 176.519 -0.105 0.000 1.051 38 W CA -0.747 56.537 57.345 -0.102 0.000 1.224 38 W CB 1.174 30.477 29.460 -0.263 0.000 1.405 38 W HN 0.437 nan 8.180 nan 0.000 0.513 39 I N 0.250 120.953 120.570 0.221 0.000 2.775 39 I HA 0.538 4.709 4.170 0.003 0.000 0.295 39 I C -0.261 175.937 176.117 0.136 0.000 1.287 39 I CA -1.514 59.902 61.300 0.193 0.000 1.029 39 I CB 0.922 39.048 38.000 0.210 0.000 1.282 39 I HN 0.249 nan 8.210 nan 0.000 0.426 40 V N 3.060 123.020 119.914 0.078 0.000 2.617 40 V HA 0.397 4.519 4.120 0.003 0.000 0.304 40 V C -2.108 173.941 176.094 -0.075 0.000 1.040 40 V CA -0.606 61.642 62.300 -0.086 0.000 1.149 40 V CB -0.286 31.428 31.823 -0.182 0.000 0.914 40 V HN 0.840 nan 8.190 nan 0.000 0.487 41 P HA 0.544 nan 4.420 nan 0.000 0.271 41 P C 0.158 177.436 177.300 -0.037 0.000 1.220 41 P CA 0.697 63.776 63.100 -0.034 0.000 0.768 41 P CB 1.141 32.809 31.700 -0.054 0.000 0.848 42 G N 0.695 109.487 108.800 -0.013 0.000 2.328 42 G HA2 0.582 4.544 3.960 0.003 0.000 0.295 42 G HA3 0.582 4.544 3.960 0.003 0.000 0.295 42 G C -1.248 173.651 174.900 -0.002 0.000 1.413 42 G CA -0.039 45.054 45.100 -0.011 0.000 0.817 42 G HN 0.740 nan 8.290 nan 0.000 0.546 43 G N -1.808 106.985 108.800 -0.011 0.000 2.561 43 G HA2 0.739 4.701 3.960 0.003 0.000 0.310 43 G HA3 0.739 4.701 3.960 0.003 0.000 0.310 43 G C -0.206 174.664 174.900 -0.049 0.000 1.292 43 G CA 0.397 45.480 45.100 -0.030 0.000 0.811 43 G HN 1.603 nan 8.290 nan 0.000 0.482 44 G N -0.107 108.652 108.800 -0.069 0.000 2.372 44 G HA2 0.502 4.464 3.960 0.003 0.000 0.283 44 G HA3 0.502 4.464 3.960 0.003 0.000 0.283 44 G C 0.462 175.323 174.900 -0.066 0.000 1.177 44 G CA -0.495 44.554 45.100 -0.085 0.000 0.842 44 G HN 0.560 nan 8.290 nan 0.000 0.503 45 M N 1.682 121.247 119.600 -0.058 0.000 2.250 45 M HA 0.086 4.568 4.480 0.003 0.000 0.337 45 M C 0.541 176.798 176.300 -0.072 0.000 1.161 45 M CA 0.747 56.013 55.300 -0.057 0.000 1.088 45 M CB 0.443 33.012 32.600 -0.051 0.000 1.639 45 M HN 0.509 nan 8.290 nan 0.000 0.447 46 E N 3.007 123.170 120.200 -0.062 0.000 2.314 46 E HA 0.202 4.554 4.350 0.003 0.000 0.262 46 E C -1.757 174.814 176.600 -0.049 0.000 1.093 46 E CA -1.766 54.600 56.400 -0.056 0.000 0.908 46 E CB 0.210 29.881 29.700 -0.048 0.000 1.091 46 E HN 0.394 nan 8.360 nan 0.000 0.425 47 P HA -0.286 nan 4.420 nan 0.000 0.220 47 P C -0.090 177.196 177.300 -0.024 0.000 0.849 47 P CA 1.807 64.894 63.100 -0.023 0.000 1.048 47 P CB 0.028 31.718 31.700 -0.015 0.000 0.727 48 E N -0.587 119.597 120.200 -0.027 0.000 3.374 48 E HA 0.369 4.721 4.350 0.003 0.000 0.223 48 E C -0.597 175.977 176.600 -0.043 0.000 1.210 48 E CA -0.371 56.011 56.400 -0.030 0.000 0.987 48 E CB 0.522 30.209 29.700 -0.020 0.000 1.322 48 E HN 0.250 nan 8.360 nan 0.000 0.404 49 E N 2.115 122.282 120.200 -0.055 0.000 2.183 49 E HA 0.183 4.535 4.350 0.003 0.000 0.271 49 E C -0.781 175.766 176.600 -0.088 0.000 0.919 49 E CA -0.637 55.722 56.400 -0.068 0.000 0.781 49 E CB 1.520 31.179 29.700 -0.068 0.000 1.140 49 E HN 0.337 nan 8.360 nan 0.000 0.402 50 E N 4.385 124.528 120.200 -0.096 0.000 2.366 50 E HA 0.044 4.396 4.350 0.003 0.000 0.266 50 E C -1.605 174.907 176.600 -0.147 0.000 1.051 50 E CA -1.618 54.708 56.400 -0.124 0.000 0.884 50 E CB 0.797 30.433 29.700 -0.105 0.000 1.006 50 E HN 0.388 nan 8.360 nan 0.000 0.417 51 P HA -0.210 nan 4.420 nan 0.000 0.216 51 P C 1.357 178.656 177.300 -0.002 0.000 1.150 51 P CA 1.409 64.418 63.100 -0.152 0.000 0.837 51 P CB 0.028 31.444 31.700 -0.474 0.000 0.786 52 G N 0.359 109.047 108.800 -0.187 0.000 2.513 52 G HA2 -0.276 3.685 3.960 0.003 0.000 0.219 52 G HA3 -0.276 3.685 3.960 0.003 0.000 0.219 52 G C 1.897 176.626 174.900 -0.286 0.000 1.160 52 G CA 1.252 46.029 45.100 -0.538 0.000 0.767 52 G HN 0.405 nan 8.290 nan 0.000 0.571 53 G N 0.849 109.541 108.800 -0.180 0.000 2.402 53 G HA2 0.100 4.062 3.960 0.003 0.000 0.216 53 G HA3 0.100 4.062 3.960 0.003 0.000 0.216 53 G C 2.070 176.908 174.900 -0.102 0.000 1.162 53 G CA 1.486 46.507 45.100 -0.131 0.000 0.777 53 G HN 0.687 nan 8.290 nan 0.000 0.539 54 A N 1.205 123.975 122.820 -0.083 0.000 1.902 54 A HA 0.285 4.606 4.320 0.003 0.000 0.217 54 A C 2.816 180.385 177.584 -0.024 0.000 1.181 54 A CA 2.199 54.204 52.037 -0.053 0.000 0.623 54 A CB -0.804 18.169 19.000 -0.045 0.000 0.818 54 A HN 0.751 nan 8.150 nan 0.000 0.443 55 A N -0.486 122.336 122.820 0.004 0.000 1.865 55 A HA -0.056 4.266 4.320 0.003 0.000 0.217 55 A C 2.257 179.840 177.584 -0.002 0.000 1.191 55 A CA 1.965 54.032 52.037 0.050 0.000 0.623 55 A CB -1.078 18.028 19.000 0.175 0.000 0.826 55 A HN 0.406 nan 8.150 nan 0.000 0.444 56 V N 0.192 120.075 119.914 -0.052 0.000 2.295 56 V HA -0.248 3.874 4.120 0.003 0.000 0.246 56 V C 2.717 178.800 176.094 -0.019 0.000 1.049 56 V CA 2.276 64.550 62.300 -0.044 0.000 1.024 56 V CB -0.790 30.983 31.823 -0.082 0.000 0.648 56 V HN 0.654 nan 8.190 nan 0.000 0.447 57 R N -0.307 120.164 120.500 -0.049 0.000 2.096 57 R HA -0.157 4.185 4.340 0.003 0.000 0.235 57 R C 2.271 178.568 176.300 -0.005 0.000 1.127 57 R CA 1.391 57.456 56.100 -0.058 0.000 0.968 57 R CB -0.117 30.126 30.300 -0.095 0.000 0.861 57 R HN 0.501 nan 8.270 nan 0.000 0.440 58 E N 0.312 120.508 120.200 -0.006 0.000 2.017 58 E HA -0.139 4.213 4.350 0.003 0.000 0.193 58 E C 2.113 178.719 176.600 0.010 0.000 0.997 58 E CA 1.317 57.718 56.400 0.001 0.000 0.804 58 E CB -0.444 29.255 29.700 -0.003 0.000 0.757 58 E HN 0.153 nan 8.360 nan 0.000 0.448 59 V N 1.233 121.152 119.914 0.008 0.000 2.324 59 V HA -0.287 3.835 4.120 0.003 0.000 0.250 59 V C 2.274 178.367 176.094 -0.002 0.000 1.060 59 V CA 2.039 64.334 62.300 -0.007 0.000 1.042 59 V CB -0.731 31.085 31.823 -0.011 0.000 0.650 59 V HN 0.254 nan 8.190 nan 0.000 0.450 60 Y N 1.340 121.580 120.300 -0.101 0.000 2.114 60 Y HA -0.240 4.312 4.550 0.003 0.000 0.284 60 Y C 2.566 178.365 175.900 -0.169 0.000 1.143 60 Y CA 2.209 60.224 58.100 -0.142 0.000 1.135 60 Y CB -0.276 38.078 38.460 -0.177 0.000 0.980 60 Y HN 0.367 nan 8.280 nan 0.000 0.499 61 E N -0.497 119.809 120.200 0.175 0.000 2.047 61 E HA -0.180 4.171 4.350 0.003 0.000 0.191 61 E C 1.913 178.500 176.600 -0.021 0.000 0.987 61 E CA 1.237 57.682 56.400 0.076 0.000 0.799 61 E CB -0.076 29.658 29.700 0.056 0.000 0.752 61 E HN 0.415 nan 8.360 nan 0.000 0.449 62 E N 0.962 121.150 120.200 -0.019 0.000 2.002 62 E HA -0.065 4.287 4.350 0.003 0.000 0.196 62 E C 1.945 178.516 176.600 -0.049 0.000 0.974 62 E CA 1.181 57.565 56.400 -0.026 0.000 0.853 62 E CB -0.652 29.039 29.700 -0.016 0.000 0.808 62 E HN 0.187 nan 8.360 nan 0.000 0.492 63 A N -0.200 122.581 122.820 -0.065 0.000 2.032 63 A HA 0.008 4.329 4.320 0.003 0.000 0.221 63 A C 1.578 179.091 177.584 -0.119 0.000 1.165 63 A CA 1.771 53.755 52.037 -0.088 0.000 0.645 63 A CB -1.028 17.902 19.000 -0.116 0.000 0.807 63 A HN 0.535 nan 8.150 nan 0.000 0.453 64 G N -1.406 107.282 108.800 -0.187 0.000 2.289 64 G HA2 0.050 4.012 3.960 0.003 0.000 0.280 64 G HA3 0.050 4.012 3.960 0.003 0.000 0.280 64 G C 0.136 174.870 174.900 -0.277 0.000 1.089 64 G CA 0.776 45.698 45.100 -0.296 0.000 0.939 64 G HN 1.944 nan 8.290 nan 0.000 0.499 65 V N -4.321 115.439 119.914 -0.255 0.000 3.158 65 V HA 0.996 5.118 4.120 0.003 0.000 0.311 65 V C -0.366 175.675 176.094 -0.088 0.000 1.181 65 V CA -1.300 60.916 62.300 -0.140 0.000 1.054 65 V CB 2.487 34.274 31.823 -0.059 0.000 1.085 65 V HN 0.473 nan 8.190 nan 0.000 0.446 66 K N 0.252 120.652 120.400 -0.001 0.000 2.501 66 K HA 0.819 5.140 4.320 0.003 0.000 0.252 66 K C -0.570 176.067 176.600 0.062 0.000 0.934 66 K CA 0.343 56.664 56.287 0.058 0.000 0.797 66 K CB 1.856 34.410 32.500 0.089 0.000 1.270 66 K HN 1.548 nan 8.250 nan 0.000 0.431 67 G N 1.887 110.722 108.800 0.059 0.000 2.600 67 G HA2 0.245 4.207 3.960 0.003 0.000 0.293 67 G HA3 0.245 4.207 3.960 0.003 0.000 0.293 67 G C -1.579 173.352 174.900 0.052 0.000 1.408 67 G CA -0.678 44.462 45.100 0.066 0.000 0.782 67 G HN 0.371 nan 8.290 nan 0.000 0.482 68 K N 1.398 121.835 120.400 0.061 0.000 2.183 68 K HA 0.261 4.583 4.320 0.003 0.000 0.272 68 K C 0.196 176.822 176.600 0.045 0.000 1.113 68 K CA -0.586 55.728 56.287 0.045 0.000 0.949 68 K CB -0.368 32.161 32.500 0.048 0.000 1.365 68 K HN 0.358 nan 8.250 nan 0.000 0.420 69 L N 2.631 123.860 121.223 0.011 0.000 2.810 69 L HA 0.022 4.364 4.340 0.003 0.000 0.279 69 L C 0.793 177.665 176.870 0.003 0.000 1.144 69 L CA 0.308 55.135 54.840 -0.022 0.000 0.998 69 L CB -0.864 41.141 42.059 -0.090 0.000 1.342 69 L HN 0.490 nan 8.230 nan 0.000 0.473 70 G N 3.620 112.457 108.800 0.062 0.000 2.641 70 G HA2 0.556 4.518 3.960 0.003 0.000 0.239 70 G HA3 0.556 4.518 3.960 0.003 0.000 0.239 70 G C 0.013 175.004 174.900 0.150 0.000 1.402 70 G CA -0.902 44.257 45.100 0.098 0.000 1.046 70 G HN 0.837 nan 8.290 nan 0.000 0.565 71 R N -1.317 119.293 120.500 0.183 0.000 2.652 71 R HA 0.465 4.807 4.340 0.003 0.000 0.271 71 R C -0.952 175.562 176.300 0.356 0.000 1.129 71 R CA -0.638 55.602 56.100 0.234 0.000 1.200 71 R CB 0.470 30.853 30.300 0.139 0.000 1.146 71 R HN 0.298 nan 8.270 nan 0.000 0.581 72 L N 2.306 123.690 121.223 0.268 0.000 2.264 72 L HA 0.180 4.522 4.340 0.003 0.000 0.289 72 L C 0.521 177.373 176.870 -0.030 0.000 1.044 72 L CA -0.345 54.468 54.840 -0.044 0.000 0.807 72 L CB 1.197 43.159 42.059 -0.162 0.000 1.192 72 L HN 0.757 nan 8.230 nan 0.000 0.425 73 L N 3.219 124.426 121.223 -0.027 0.000 2.653 73 L HA 0.722 5.064 4.340 0.003 0.000 0.232 73 L C 0.571 177.411 176.870 -0.050 0.000 1.169 73 L CA 0.176 55.035 54.840 0.030 0.000 0.951 73 L CB -0.861 41.279 42.059 0.135 0.000 1.181 73 L HN 0.771 nan 8.230 nan 0.000 0.460 74 G N 0.819 109.515 108.800 -0.173 0.000 2.440 74 G HA2 -0.005 3.956 3.960 0.003 0.000 0.684 74 G HA3 -0.005 3.956 3.960 0.003 0.000 0.684 74 G C -1.424 173.200 174.900 -0.460 0.000 1.309 74 G CA -0.350 44.527 45.100 -0.372 0.000 0.931 74 G HN 0.289 nan 8.290 nan 0.000 0.612 75 I N 0.542 120.765 120.570 -0.577 0.000 2.354 75 I HA 0.725 4.897 4.170 0.003 0.000 0.286 75 I C -0.652 175.191 176.117 -0.457 0.000 1.007 75 I CA -1.234 59.736 61.300 -0.550 0.000 1.167 75 I CB 0.121 37.630 38.000 -0.819 0.000 1.320 75 I HN 0.376 nan 8.210 nan 0.000 0.458 76 F N 6.310 126.103 119.950 -0.261 0.000 2.399 76 F HA 0.432 4.961 4.527 0.003 0.000 0.334 76 F C 0.488 176.245 175.800 -0.072 0.000 1.097 76 F CA -0.548 57.387 58.000 -0.107 0.000 1.076 76 F CB 1.260 40.287 39.000 0.045 0.000 1.162 76 F HN 0.481 nan 8.300 nan 0.000 0.495 77 E N 0.770 121.033 120.200 0.106 0.000 2.235 77 E HA 0.322 4.673 4.350 0.003 0.000 0.265 77 E C -1.554 175.134 176.600 0.147 0.000 0.940 77 E CA -1.051 55.377 56.400 0.046 0.000 0.819 77 E CB 1.915 31.492 29.700 -0.205 0.000 1.206 77 E HN 0.692 nan 8.360 nan 0.000 0.409 78 N N 1.633 120.440 118.700 0.179 0.000 2.800 78 N HA 0.037 4.779 4.740 0.003 0.000 0.240 78 N C 0.439 176.039 175.510 0.149 0.000 1.096 78 N CA -0.088 53.051 53.050 0.148 0.000 0.877 78 N CB 0.698 39.262 38.487 0.129 0.000 1.138 78 N HN 0.516 nan 8.380 nan 0.000 0.509 79 Q N 0.467 120.362 119.800 0.158 0.000 2.029 79 Q HA -0.175 4.167 4.340 0.003 0.000 0.209 79 Q C -0.138 175.910 176.000 0.079 0.000 0.999 79 Q CA 1.218 57.126 55.803 0.175 0.000 0.857 79 Q CB 0.048 28.865 28.738 0.133 0.000 0.926 79 Q HN 0.617 nan 8.270 nan 0.000 0.415 80 D N 0.840 121.263 120.400 0.038 0.000 2.344 80 D HA 0.014 4.656 4.640 0.003 0.000 0.253 80 D C -0.563 175.713 176.300 -0.041 0.000 1.255 80 D CA 0.255 54.255 54.000 -0.000 0.000 0.894 80 D CB 0.297 41.098 40.800 0.003 0.000 1.067 80 D HN 0.141 nan 8.370 nan 0.000 0.492 81 R N 2.719 123.175 120.500 -0.073 0.000 2.723 81 R HA -0.134 4.208 4.340 0.003 0.000 0.307 81 R C -0.524 175.604 176.300 -0.287 0.000 0.973 81 R CA 0.104 56.103 56.100 -0.169 0.000 0.669 81 R CB -0.704 29.484 30.300 -0.187 0.000 1.790 81 R HN 0.563 nan 8.270 nan 0.000 0.449 82 K N 3.101 123.428 120.400 -0.121 0.000 2.167 82 K HA 0.172 4.494 4.320 0.003 0.000 0.275 82 K C -0.392 176.372 176.600 0.273 0.000 1.103 82 K CA -0.309 56.030 56.287 0.087 0.000 0.963 82 K CB 0.532 33.041 32.500 0.015 0.000 1.243 82 K HN 0.221 nan 8.250 nan 0.000 0.407 83 H N 2.365 121.635 119.070 0.333 0.000 2.502 83 H HA 0.399 4.956 4.556 0.003 0.000 0.338 83 H C -0.291 175.175 175.328 0.231 0.000 1.155 83 H CA -0.951 55.265 56.048 0.280 0.000 1.237 83 H CB 1.338 31.221 29.762 0.202 0.000 1.534 83 H HN 0.427 nan 8.280 nan 0.000 0.523 84 R N 1.133 121.801 120.500 0.280 0.000 2.472 84 R HA 0.178 4.520 4.340 0.003 0.000 0.294 84 R C -0.552 175.785 176.300 0.061 0.000 1.243 84 R CA -0.388 55.736 56.100 0.040 0.000 1.023 84 R CB 1.427 31.645 30.300 -0.137 0.000 1.157 84 R HN 0.565 nan 8.270 nan 0.000 0.530 85 T N 2.396 116.988 114.554 0.064 0.000 2.749 85 T HA 0.298 4.650 4.350 0.003 0.000 0.287 85 T C -0.395 174.273 174.700 -0.055 0.000 0.970 85 T CA -0.345 61.791 62.100 0.059 0.000 0.980 85 T CB 0.228 69.148 68.868 0.087 0.000 0.924 85 T HN 0.278 nan 8.240 nan 0.000 0.456 86 Y N 4.187 124.430 120.300 -0.094 0.000 2.537 86 Y HA 0.365 4.916 4.550 0.003 0.000 0.339 86 Y C 0.485 176.195 175.900 -0.316 0.000 1.066 86 Y CA -0.228 57.745 58.100 -0.211 0.000 1.357 86 Y CB 0.510 38.871 38.460 -0.165 0.000 1.175 86 Y HN 0.363 nan 8.280 nan 0.000 0.525 87 V N 5.506 125.239 119.914 -0.301 0.000 2.435 87 V HA 0.355 4.476 4.120 0.003 0.000 0.290 87 V C -0.789 175.085 176.094 -0.367 0.000 1.030 87 V CA -1.231 60.854 62.300 -0.359 0.000 0.881 87 V CB 0.769 32.231 31.823 -0.602 0.000 0.983 87 V HN 0.489 nan 8.190 nan 0.000 0.445 88 Y N 2.324 122.614 120.300 -0.015 0.000 2.446 88 Y HA 0.573 5.125 4.550 0.003 0.000 0.345 88 Y C 0.187 176.117 175.900 0.049 0.000 0.984 88 Y CA -1.206 56.915 58.100 0.035 0.000 1.058 88 Y CB 2.133 40.613 38.460 0.033 0.000 1.220 88 Y HN 0.532 nan 8.280 nan 0.000 0.455 89 V N 2.675 122.754 119.914 0.274 0.000 2.415 89 V HA 0.393 4.515 4.120 0.003 0.000 0.267 89 V C -0.450 175.805 176.094 0.269 0.000 1.042 89 V CA -0.504 61.982 62.300 0.309 0.000 1.000 89 V CB 0.322 32.357 31.823 0.353 0.000 1.015 89 V HN 0.692 nan 8.190 nan 0.000 0.478 90 L N 4.793 126.148 121.223 0.220 0.000 2.329 90 L HA 0.715 5.057 4.340 0.003 0.000 0.279 90 L C 0.262 177.276 176.870 0.239 0.000 1.014 90 L CA -0.203 54.739 54.840 0.170 0.000 0.814 90 L CB 2.196 44.307 42.059 0.088 0.000 1.257 90 L HN 0.829 nan 8.230 nan 0.000 0.424 91 T N 4.474 119.156 114.554 0.213 0.000 2.853 91 T HA 0.360 4.711 4.350 0.003 0.000 0.317 91 T C -0.166 174.643 174.700 0.182 0.000 1.059 91 T CA -0.425 61.818 62.100 0.239 0.000 0.954 91 T CB 0.109 69.088 68.868 0.185 0.000 0.994 91 T HN 0.371 nan 8.240 nan 0.000 0.479 92 V N 5.209 125.259 119.914 0.226 0.000 2.752 92 V HA 0.104 4.226 4.120 0.003 0.000 0.306 92 V C 1.597 177.780 176.094 0.148 0.000 1.099 92 V CA 0.781 63.201 62.300 0.199 0.000 1.240 92 V CB 1.109 33.128 31.823 0.326 0.000 0.887 92 V HN 1.042 nan 8.190 nan 0.000 0.499 93 T N 2.963 117.584 114.554 0.111 0.000 3.041 93 T HA 0.219 4.571 4.350 0.003 0.000 0.276 93 T C 0.098 174.844 174.700 0.077 0.000 0.948 93 T CA 0.112 62.262 62.100 0.083 0.000 0.885 93 T CB -0.094 68.814 68.868 0.066 0.000 1.175 93 T HN 0.804 nan 8.240 nan 0.000 0.529 94 E N 1.855 122.107 120.200 0.085 0.000 2.522 94 E HA 0.213 4.564 4.350 0.003 0.000 0.315 94 E C -1.286 175.354 176.600 0.066 0.000 0.917 94 E CA -0.411 56.033 56.400 0.073 0.000 0.796 94 E CB 1.162 30.901 29.700 0.064 0.000 1.323 94 E HN 0.441 nan 8.360 nan 0.000 0.397 95 I N 2.514 123.130 120.570 0.076 0.000 2.291 95 I HA 0.339 4.511 4.170 0.003 0.000 0.290 95 I C -0.182 175.955 176.117 0.033 0.000 1.050 95 I CA -0.745 60.588 61.300 0.055 0.000 1.245 95 I CB 0.047 38.108 38.000 0.101 0.000 1.405 95 I HN 0.340 nan 8.210 nan 0.000 0.478 96 L N 5.946 127.159 121.223 -0.017 0.000 2.499 96 L HA 0.009 4.350 4.340 0.003 0.000 0.281 96 L C 1.215 178.116 176.870 0.052 0.000 1.234 96 L CA 0.881 55.726 54.840 0.009 0.000 0.839 96 L CB 0.040 42.039 42.059 -0.099 0.000 1.104 96 L HN 0.654 nan 8.230 nan 0.000 0.500 97 E N 0.684 120.943 120.200 0.098 0.000 4.191 97 E HA -0.051 4.301 4.350 0.003 0.000 0.576 97 E C 0.139 176.791 176.600 0.086 0.000 0.354 97 E CA 0.094 56.543 56.400 0.081 0.000 3.711 97 E CB -0.049 29.694 29.700 0.073 0.000 2.371 97 E HN 0.540 nan 8.360 nan 0.000 0.331 98 D N -0.459 119.983 120.400 0.070 0.000 2.652 98 D HA 0.018 4.660 4.640 0.003 0.000 0.247 98 D C -1.128 175.256 176.300 0.140 0.000 1.232 98 D CA 0.015 54.059 54.000 0.072 0.000 0.863 98 D CB -0.035 40.784 40.800 0.031 0.000 1.023 98 D HN 0.137 nan 8.370 nan 0.000 0.474 107 R N 1.701 122.192 120.500 -0.015 0.000 2.298 107 R HA 0.424 4.765 4.340 0.003 0.000 0.310 107 R C 0.359 176.660 176.300 0.001 0.000 1.068 107 R CA -0.384 55.702 56.100 -0.024 0.000 0.957 107 R CB 0.597 30.890 30.300 -0.012 0.000 1.003 107 R HN 0.240 nan 8.270 nan 0.000 0.454 108 K N 4.044 124.436 120.400 -0.014 0.000 2.106 108 K HA 0.444 4.766 4.320 0.003 0.000 0.246 108 K C -0.977 175.776 176.600 0.255 0.000 0.987 108 K CA -0.864 55.479 56.287 0.094 0.000 0.904 108 K CB 1.698 34.260 32.500 0.103 0.000 1.071 108 K HN 0.732 nan 8.250 nan 0.000 0.453 109 R N -0.143 120.556 120.500 0.332 0.000 2.523 109 R HA 0.314 4.656 4.340 0.003 0.000 0.278 109 R C -1.437 174.912 176.300 0.081 0.000 1.150 109 R CA -0.790 55.455 56.100 0.241 0.000 0.987 109 R CB 1.485 31.805 30.300 0.034 0.000 1.232 109 R HN 0.892 nan 8.270 nan 0.000 0.424 110 E N 2.043 122.180 120.200 -0.104 0.000 2.430 110 E HA 0.363 4.715 4.350 0.003 0.000 0.279 110 E C -1.427 174.981 176.600 -0.320 0.000 1.003 110 E CA -1.195 55.074 56.400 -0.218 0.000 0.801 110 E CB 1.231 30.839 29.700 -0.154 0.000 1.313 110 E HN 0.469 nan 8.360 nan 0.000 0.459 111 W N 1.082 122.304 121.300 -0.130 0.000 2.287 111 W HA 0.440 5.102 4.660 0.003 0.000 0.313 111 W C -0.680 175.708 176.519 -0.218 0.000 1.267 111 W CA -0.160 57.132 57.345 -0.088 0.000 1.201 111 W CB 0.549 29.968 29.460 -0.068 0.000 1.196 111 W HN 0.300 nan 8.180 nan 0.000 0.536 112 F N 2.400 122.370 119.950 0.034 0.000 2.507 112 F HA 0.340 4.868 4.527 0.002 0.000 0.325 112 F C 0.358 176.191 175.800 0.055 0.000 1.116 112 F CA -1.486 56.487 58.000 -0.045 0.000 0.930 112 F CB 1.411 40.303 39.000 -0.180 0.000 1.146 112 F HN 0.074 nan 8.300 nan 0.000 0.447 113 K N 2.740 123.240 120.400 0.166 0.000 2.447 113 K HA 0.109 4.431 4.320 0.003 0.000 0.281 113 K C 1.001 177.705 176.600 0.173 0.000 1.031 113 K CA -0.195 56.179 56.287 0.145 0.000 1.019 113 K CB 0.847 33.393 32.500 0.076 0.000 0.918 113 K HN 0.504 nan 8.250 nan 0.000 0.476 114 V N 2.906 122.932 119.914 0.186 0.000 2.242 114 V HA -0.373 3.748 4.120 0.003 0.000 0.257 114 V C 2.378 178.544 176.094 0.119 0.000 1.073 114 V CA 2.585 64.993 62.300 0.180 0.000 1.058 114 V CB -0.572 31.375 31.823 0.208 0.000 0.664 114 V HN 0.948 nan 8.190 nan 0.000 0.451 115 E N -0.006 120.252 120.200 0.097 0.000 2.204 115 E HA -0.219 4.133 4.350 0.003 0.000 0.194 115 E C 1.569 178.211 176.600 0.069 0.000 0.989 115 E CA 1.763 58.205 56.400 0.069 0.000 0.824 115 E CB -0.381 29.352 29.700 0.055 0.000 0.756 115 E HN 0.612 nan 8.360 nan 0.000 0.477 116 D N -0.716 119.743 120.400 0.099 0.000 2.347 116 D HA 0.171 4.812 4.640 0.003 0.000 0.213 116 D C 1.513 177.921 176.300 0.180 0.000 0.985 116 D CA 0.959 55.038 54.000 0.132 0.000 0.879 116 D CB 0.111 40.994 40.800 0.138 0.000 0.919 116 D HN 0.350 nan 8.370 nan 0.000 0.526 117 A N 0.032 122.923 122.820 0.119 0.000 1.878 117 A HA -0.006 4.316 4.320 0.003 0.000 0.213 117 A C 2.183 179.702 177.584 -0.110 0.000 1.192 117 A CA 0.395 52.396 52.037 -0.061 0.000 0.619 117 A CB -0.524 18.449 19.000 -0.045 0.000 0.837 117 A HN 0.199 nan 8.150 nan 0.000 0.446 118 I N 0.037 120.584 120.570 -0.039 0.000 2.185 118 I HA -0.377 3.795 4.170 0.003 0.000 0.246 118 I C 2.489 178.577 176.117 -0.048 0.000 1.088 118 I CA 1.840 63.115 61.300 -0.043 0.000 1.347 118 I CB -0.379 37.617 38.000 -0.007 0.000 1.041 118 I HN 0.338 nan 8.210 nan 0.000 0.415 119 K N 0.260 120.648 120.400 -0.019 0.000 1.991 119 K HA -0.184 4.138 4.320 0.003 0.000 0.212 119 K C 2.023 178.604 176.600 -0.032 0.000 1.049 119 K CA 1.509 57.789 56.287 -0.011 0.000 0.932 119 K CB -0.582 31.934 32.500 0.027 0.000 0.717 119 K HN 0.139 nan 8.250 nan 0.000 0.441 120 V N 1.428 121.319 119.914 -0.037 0.000 3.186 120 V HA -0.144 3.978 4.120 0.003 0.000 0.270 120 V C 1.409 177.461 176.094 -0.070 0.000 1.149 120 V CA 1.162 63.440 62.300 -0.036 0.000 1.160 120 V CB -0.107 31.664 31.823 -0.087 0.000 0.758 120 V HN 0.219 nan 8.190 nan 0.000 0.516 121 L N -1.320 119.839 121.223 -0.107 0.000 2.642 121 L HA 0.227 4.569 4.340 0.003 0.000 0.233 121 L C 2.094 178.893 176.870 -0.118 0.000 1.077 121 L CA 1.324 56.096 54.840 -0.112 0.000 0.879 121 L CB -0.260 41.717 42.059 -0.136 0.000 1.151 121 L HN 0.278 nan 8.230 nan 0.000 0.495 122 Q N -1.622 118.114 119.800 -0.107 0.000 2.170 122 Q HA -0.233 4.109 4.340 0.003 0.000 0.203 122 Q C 2.470 178.397 176.000 -0.122 0.000 0.976 122 Q CA 1.929 57.672 55.803 -0.100 0.000 0.858 122 Q CB -0.050 28.643 28.738 -0.074 0.000 0.907 122 Q HN 0.651 nan 8.270 nan 0.000 0.433 123 C N -0.621 118.571 119.300 -0.180 0.000 2.541 123 C HA -0.081 4.381 4.460 0.003 0.000 0.282 123 C C 2.185 177.037 174.990 -0.231 0.000 1.263 123 C CA 1.126 59.987 59.018 -0.263 0.000 1.709 123 C CB -0.772 26.698 27.740 -0.450 0.000 2.097 123 C HN 0.606 nan 8.230 nan 0.000 0.480 124 H N -0.578 118.428 119.070 -0.106 0.000 2.544 124 H HA 0.180 4.737 4.556 0.002 0.000 0.269 124 H C 0.274 175.506 175.328 -0.161 0.000 0.970 124 H CA 0.537 56.507 56.048 -0.129 0.000 1.219 124 H CB 0.289 29.963 29.762 -0.146 0.000 1.421 124 H HN 0.285 nan 8.280 nan 0.000 0.555 125 K N 0.984 121.324 120.400 -0.100 0.000 3.084 125 K HA 0.141 4.462 4.320 0.003 0.000 0.172 125 K C -2.324 174.157 176.600 -0.197 0.000 1.078 125 K CA -1.293 54.842 56.287 -0.253 0.000 0.875 125 K CB 1.400 33.593 32.500 -0.511 0.000 1.064 125 K HN 0.174 nan 8.250 nan 0.000 0.597 126 P HA -0.180 nan 4.420 nan 0.000 0.218 126 P C 1.411 178.661 177.300 -0.082 0.000 1.146 126 P CA 0.792 63.842 63.100 -0.083 0.000 0.813 126 P CB 0.458 32.132 31.700 -0.044 0.000 0.778 127 V N -0.706 119.156 119.914 -0.087 0.000 2.535 127 V HA -0.144 3.978 4.120 0.003 0.000 0.246 127 V C 2.385 178.311 176.094 -0.281 0.000 1.045 127 V CA 1.363 63.639 62.300 -0.040 0.000 1.058 127 V CB -1.138 30.735 31.823 0.084 0.000 0.689 127 V HN 0.124 nan 8.190 nan 0.000 0.461 128 H N 0.276 118.959 119.070 -0.644 0.000 2.353 128 H HA -0.062 4.496 4.556 0.003 0.000 0.300 128 H C 2.183 177.000 175.328 -0.852 0.000 1.090 128 H CA 1.135 56.440 56.048 -1.239 0.000 1.327 128 H CB 0.005 29.363 29.762 -0.673 0.000 1.383 128 H HN 0.555 nan 8.280 nan 0.000 0.508 129 A N 0.763 123.407 122.820 -0.292 0.000 2.239 129 A HA -0.107 4.214 4.320 0.003 0.000 0.209 129 A C 2.014 179.530 177.584 -0.113 0.000 1.171 129 A CA 0.747 52.681 52.037 -0.171 0.000 0.768 129 A CB -0.176 18.758 19.000 -0.110 0.000 0.790 129 A HN 0.459 nan 8.150 nan 0.000 0.478 130 E N -1.202 118.914 120.200 -0.141 0.000 2.299 130 E HA -0.079 4.273 4.350 0.003 0.000 0.193 130 E C 1.140 177.763 176.600 0.038 0.000 0.998 130 E CA 0.288 56.704 56.400 0.025 0.000 0.851 130 E CB -0.089 29.690 29.700 0.132 0.000 0.795 130 E HN 0.848 nan 8.360 nan 0.000 0.492 131 Y N 0.557 120.607 120.300 -0.416 0.000 2.070 131 Y HA -0.246 4.306 4.550 0.004 0.000 0.279 131 Y C 2.432 178.228 175.900 -0.173 0.000 1.134 131 Y CA 0.504 58.194 58.100 -0.682 0.000 1.113 131 Y CB -0.202 37.892 38.460 -0.610 0.000 0.981 131 Y HN 0.022 nan 8.280 nan 0.000 0.487 132 L N -0.048 121.220 121.223 0.074 0.000 2.079 132 L HA -0.239 4.103 4.340 0.003 0.000 0.210 132 L C 2.398 179.331 176.870 0.104 0.000 1.081 132 L CA 1.259 56.158 54.840 0.099 0.000 0.752 132 L CB -0.573 41.523 42.059 0.060 0.000 0.896 132 L HN 0.210 nan 8.230 nan 0.000 0.433 133 E N 1.174 121.424 120.200 0.084 0.000 2.049 133 E HA -0.281 4.071 4.350 0.003 0.000 0.198 133 E C 2.092 178.768 176.600 0.127 0.000 1.007 133 E CA 1.960 58.415 56.400 0.093 0.000 0.809 133 E CB -0.142 29.608 29.700 0.084 0.000 0.749 133 E HN 0.485 nan 8.360 nan 0.000 0.450 134 K N 0.283 120.802 120.400 0.199 0.000 2.288 134 K HA -0.069 4.253 4.320 0.003 0.000 0.201 134 K C 2.222 178.920 176.600 0.163 0.000 1.048 134 K CA 1.046 57.453 56.287 0.200 0.000 0.956 134 K CB -0.306 32.374 32.500 0.301 0.000 0.746 134 K HN 0.291 nan 8.250 nan 0.000 0.461 135 L N 1.390 122.715 121.223 0.171 0.000 2.131 135 L HA -0.077 4.265 4.340 0.003 0.000 0.210 135 L C 1.045 177.973 176.870 0.098 0.000 1.092 135 L CA 1.380 56.306 54.840 0.144 0.000 0.759 135 L CB -0.118 42.049 42.059 0.181 0.000 0.903 135 L HN 0.086 nan 8.230 nan 0.000 0.435 136 K N 0.496 120.949 120.400 0.090 0.000 2.706 136 K HA 0.128 4.449 4.320 0.003 0.000 0.217 136 K C -0.584 176.047 176.600 0.051 0.000 1.019 136 K CA -0.043 56.282 56.287 0.063 0.000 1.181 136 K CB -0.237 32.299 32.500 0.060 0.000 0.940 136 K HN 0.166 nan 8.250 nan 0.000 0.491 137 L N -0.336 120.920 121.223 0.055 0.000 2.441 137 L HA 0.543 4.885 4.340 0.003 0.000 0.270 137 L C -0.618 176.272 176.870 0.033 0.000 0.973 137 L CA -0.175 54.690 54.840 0.041 0.000 0.842 137 L CB 1.801 43.887 42.059 0.046 0.000 1.239 137 L HN 0.108 nan 8.230 nan 0.000 0.406 138 G N 0.000 108.813 108.800 0.021 0.000 5.446 138 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 138 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 138 G CA 0.000 45.109 45.100 0.014 0.000 0.502 138 G HN 0.000 nan 8.290 nan 0.000 0.925