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 2ae5_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQAPIAAYKP RSNEILWDGY GVPHIYGVDA PSAFYGYGWA QARSHGDNIL DATA SEQUENCE RLYGEARGKG AEYWGPDYEQ TTVWLLTNGV PERAQQWYAQ QSPDFRANLD DATA SEQUENCE AFAAGINAYA QQNPDDISPD VRQVLPVSGA DVVAHAHRLM NFLYVASPGR DATA SEQUENCE TLGEGDPPD 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.302 177.300 0.003 0.000 1.155 6 P CA 0.000 63.101 63.100 0.002 0.000 0.800 6 P CB 0.000 31.701 31.700 0.002 0.000 0.726 7 Q N 1.801 121.603 119.800 0.004 0.000 2.269 7 Q HA 0.393 4.733 4.340 -0.000 0.000 0.300 7 Q C 0.027 176.031 176.000 0.006 0.000 1.070 7 Q CA 0.353 56.159 55.803 0.005 0.000 0.957 7 Q CB 0.673 29.414 28.738 0.005 0.000 1.131 7 Q HN 0.588 nan 8.270 nan 0.000 0.377 8 A N 6.160 128.984 122.820 0.007 0.000 2.351 8 A HA 0.519 4.839 4.320 -0.000 0.000 0.257 8 A C -1.973 175.617 177.584 0.011 0.000 1.087 8 A CA -1.186 50.856 52.037 0.008 0.000 0.798 8 A CB -0.065 18.940 19.000 0.009 0.000 1.033 8 A HN 0.755 nan 8.150 nan 0.000 0.488 9 P HA 0.321 nan 4.420 nan 0.000 0.273 9 P C 0.024 177.336 177.300 0.020 0.000 1.250 9 P CA -0.349 62.761 63.100 0.015 0.000 0.793 9 P CB 0.176 31.886 31.700 0.016 0.000 1.011 10 I N -2.124 118.460 120.570 0.023 0.000 2.892 10 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 10 I C 0.469 176.608 176.117 0.037 0.000 1.205 10 I CA -0.900 60.418 61.300 0.030 0.000 1.409 10 I CB -0.108 37.912 38.000 0.033 0.000 1.367 10 I HN 0.335 nan 8.210 nan 0.000 0.597 11 A N 4.764 127.609 122.820 0.040 0.000 2.584 11 A HA 0.396 4.716 4.320 -0.000 0.000 0.239 11 A C 0.718 178.343 177.584 0.070 0.000 1.043 11 A CA 0.202 52.267 52.037 0.046 0.000 0.756 11 A CB -0.535 18.492 19.000 0.044 0.000 0.963 11 A HN 1.197 nan 8.150 nan 0.000 0.511 12 A N 2.556 125.414 122.820 0.063 0.000 2.462 12 A HA 0.442 4.762 4.320 -0.000 0.000 0.243 12 A C -0.057 177.601 177.584 0.123 0.000 1.076 12 A CA -0.166 51.925 52.037 0.089 0.000 0.773 12 A CB -0.093 18.942 19.000 0.059 0.000 1.010 12 A HN 1.045 nan 8.150 nan 0.000 0.493 13 Y N 1.359 121.690 120.300 0.051 0.000 2.359 13 Y HA 0.415 4.965 4.550 -0.000 0.000 0.330 13 Y C 0.133 176.073 175.900 0.067 0.000 1.143 13 Y CA 0.271 58.409 58.100 0.062 0.000 1.318 13 Y CB 0.756 39.277 38.460 0.102 0.000 1.234 13 Y HN 0.535 nan 8.280 nan 0.000 0.522 14 K N 8.066 128.038 120.400 -0.713 0.000 2.414 14 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 14 K C -2.737 173.499 176.600 -0.607 0.000 1.037 14 K CA -2.146 53.868 56.287 -0.454 0.000 0.980 14 K CB 0.735 33.067 32.500 -0.280 0.000 1.280 14 K HN 0.382 nan 8.250 nan 0.000 0.451 15 P HA 0.116 nan 4.420 nan 0.000 0.267 15 P C -0.080 177.179 177.300 -0.068 0.000 1.205 15 P CA -0.088 62.977 63.100 -0.059 0.000 0.765 15 P CB 0.897 32.717 31.700 0.199 0.000 0.828 16 R N 0.665 121.135 120.500 -0.049 0.000 2.404 16 R HA 0.195 4.535 4.340 -0.000 0.000 0.237 16 R C 0.436 176.733 176.300 -0.004 0.000 0.907 16 R CA 0.202 56.280 56.100 -0.036 0.000 1.063 16 R CB 0.395 30.666 30.300 -0.049 0.000 1.134 16 R HN 0.624 nan 8.270 nan 0.000 0.529 17 S N -0.312 115.401 115.700 0.021 0.000 2.607 17 S HA 0.380 4.850 4.470 -0.000 0.000 0.273 17 S C -1.231 173.403 174.600 0.057 0.000 1.148 17 S CA -1.138 57.077 58.200 0.025 0.000 0.833 17 S CB 1.828 65.035 63.200 0.011 0.000 1.130 17 S HN -0.075 nan 8.310 nan 0.000 0.470 18 N N 2.339 121.063 118.700 0.041 0.000 2.419 18 N HA 0.457 5.197 4.740 -0.000 0.000 0.264 18 N C -0.669 174.872 175.510 0.051 0.000 1.031 18 N CA -0.226 52.859 53.050 0.058 0.000 0.951 18 N CB 0.894 39.392 38.487 0.018 0.000 1.101 18 N HN 0.846 nan 8.380 nan 0.000 0.488 19 E N 0.802 121.061 120.200 0.098 0.000 2.380 19 E HA 0.375 4.725 4.350 -0.000 0.000 0.281 19 E C -1.287 175.387 176.600 0.124 0.000 0.999 19 E CA -0.705 55.744 56.400 0.081 0.000 0.800 19 E CB 0.965 30.708 29.700 0.072 0.000 1.228 19 E HN 0.282 nan 8.360 nan 0.000 0.436 20 I N 2.567 123.173 120.570 0.060 0.000 2.321 20 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 20 I C -0.297 175.853 176.117 0.054 0.000 0.998 20 I CA -0.942 60.343 61.300 -0.025 0.000 1.227 20 I CB 0.843 38.721 38.000 -0.203 0.000 1.368 20 I HN 0.358 nan 8.210 nan 0.000 0.466 21 L N 6.079 127.367 121.223 0.108 0.000 2.259 21 L HA 0.320 4.660 4.340 -0.000 0.000 0.288 21 L C -0.998 175.968 176.870 0.160 0.000 1.051 21 L CA -0.446 54.487 54.840 0.153 0.000 0.824 21 L CB 0.230 42.370 42.059 0.135 0.000 1.206 21 L HN 0.539 nan 8.230 nan 0.000 0.429 22 W N 2.776 124.182 121.300 0.177 0.000 2.351 22 W HA 0.230 4.889 4.660 -0.000 0.000 0.311 22 W C 0.709 177.322 176.519 0.157 0.000 1.168 22 W CA -0.360 57.100 57.345 0.191 0.000 1.200 22 W CB 0.860 30.405 29.460 0.142 0.000 1.221 22 W HN 0.488 nan 8.180 nan 0.000 0.519 23 D N 0.631 121.284 120.400 0.422 0.000 2.478 23 D HA 0.221 4.861 4.640 -0.000 0.000 0.269 23 D C 1.477 177.914 176.300 0.229 0.000 1.232 23 D CA -0.452 53.717 54.000 0.281 0.000 1.059 23 D CB 0.074 41.055 40.800 0.301 0.000 1.104 23 D HN 0.478 nan 8.370 nan 0.000 0.566 24 G N -1.733 107.141 108.800 0.123 0.000 2.598 24 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.215 24 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.215 24 G C 0.705 175.493 174.900 -0.187 0.000 1.131 24 G CA 0.316 45.380 45.100 -0.060 0.000 0.785 24 G HN 0.486 nan 8.290 nan 0.000 0.539 25 Y N -0.179 120.194 120.300 0.121 0.000 2.485 25 Y HA 0.362 4.911 4.550 -0.000 0.000 0.260 25 Y C 1.833 177.817 175.900 0.140 0.000 1.173 25 Y CA -0.124 58.040 58.100 0.107 0.000 1.252 25 Y CB 0.602 39.119 38.460 0.095 0.000 1.123 25 Y HN 0.206 nan 8.280 nan 0.000 0.524 26 G N 0.562 109.542 108.800 0.301 0.000 2.160 26 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 26 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 26 G C -0.367 174.843 174.900 0.517 0.000 1.022 26 G CA 0.123 45.447 45.100 0.374 0.000 0.741 26 G HN 0.113 nan 8.290 nan 0.000 0.508 27 V N 2.377 122.537 119.914 0.411 0.000 2.406 27 V HA 0.472 4.592 4.120 -0.000 0.000 0.272 27 V C -1.343 174.798 176.094 0.077 0.000 1.043 27 V CA -1.404 61.021 62.300 0.208 0.000 0.915 27 V CB 1.548 33.437 31.823 0.109 0.000 0.988 27 V HN 0.273 nan 8.190 nan 0.000 0.466 28 P HA 0.279 nan 4.420 nan 0.000 0.286 28 P C -0.841 176.150 177.300 -0.516 0.000 1.269 28 P CA -0.249 62.412 63.100 -0.732 0.000 0.787 28 P CB 0.558 31.601 31.700 -1.094 0.000 0.920 29 H N 3.961 122.828 119.070 -0.339 0.000 2.661 29 H HA 0.350 4.906 4.556 -0.000 0.000 0.290 29 H C 0.045 175.149 175.328 -0.374 0.000 1.082 29 H CA -0.579 55.285 56.048 -0.306 0.000 1.234 29 H CB 0.583 30.279 29.762 -0.110 0.000 1.387 29 H HN 0.310 nan 8.280 nan 0.000 0.476 30 I N 4.158 124.493 120.570 -0.391 0.000 2.304 30 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 30 I C -0.506 175.388 176.117 -0.371 0.000 1.018 30 I CA -0.392 60.746 61.300 -0.269 0.000 1.260 30 I CB 0.232 38.107 38.000 -0.208 0.000 1.390 30 I HN 0.370 nan 8.210 nan 0.000 0.475 31 Y N 4.490 124.792 120.300 0.004 0.000 2.331 31 Y HA 0.694 5.244 4.550 -0.000 0.000 0.338 31 Y C 0.746 176.676 175.900 0.050 0.000 0.992 31 Y CA -0.702 57.429 58.100 0.052 0.000 1.121 31 Y CB 1.932 40.449 38.460 0.095 0.000 1.184 31 Y HN 0.571 nan 8.280 nan 0.000 0.469 32 G N 0.574 109.471 108.800 0.162 0.000 2.591 32 G HA2 0.434 4.394 3.960 -0.000 0.000 0.306 32 G HA3 0.434 4.394 3.960 -0.000 0.000 0.306 32 G C 0.302 175.266 174.900 0.108 0.000 1.334 32 G CA -0.813 44.361 45.100 0.122 0.000 0.981 32 G HN 0.691 nan 8.290 nan 0.000 0.491 33 V N -1.468 118.492 119.914 0.077 0.000 3.217 33 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 33 V C 0.389 176.511 176.094 0.047 0.000 1.135 33 V CA 1.509 63.838 62.300 0.049 0.000 1.142 33 V CB -1.223 30.615 31.823 0.025 0.000 0.754 33 V HN 0.732 nan 8.190 nan 0.000 0.484 34 D N -2.335 118.104 120.400 0.066 0.000 2.759 34 D HA 0.654 5.294 4.640 -0.000 0.000 0.321 34 D C 0.835 177.206 176.300 0.119 0.000 1.267 34 D CA -0.039 54.006 54.000 0.074 0.000 0.933 34 D CB 1.069 41.901 40.800 0.053 0.000 1.431 34 D HN 0.081 nan 8.370 nan 0.000 0.504 35 A N -0.517 122.385 122.820 0.138 0.000 1.858 35 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 35 A C -0.651 177.123 177.584 0.316 0.000 1.190 35 A CA 1.880 54.060 52.037 0.239 0.000 0.617 35 A CB -1.844 17.279 19.000 0.206 0.000 0.827 35 A HN 0.576 nan 8.150 nan 0.000 0.443 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C 1.710 179.166 177.300 0.259 0.000 1.153 36 P CA 1.858 65.065 63.100 0.178 0.000 0.858 36 P CB -0.145 31.604 31.700 0.081 0.000 0.789 37 S N -0.349 115.458 115.700 0.178 0.000 2.359 37 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 37 S C 2.085 176.833 174.600 0.247 0.000 1.035 37 S CA 1.544 59.836 58.200 0.153 0.000 1.018 37 S CB -1.159 62.088 63.200 0.078 0.000 0.876 37 S HN 0.166 nan 8.310 nan 0.000 0.448 38 A N 0.536 123.494 122.820 0.230 0.000 1.930 38 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 38 A C 1.838 179.558 177.584 0.226 0.000 1.175 38 A CA 1.180 53.315 52.037 0.163 0.000 0.627 38 A CB -0.792 18.243 19.000 0.060 0.000 0.815 38 A HN 0.458 nan 8.150 nan 0.000 0.443 39 F N -1.852 118.247 119.950 0.248 0.000 2.234 39 F HA -0.091 4.435 4.527 -0.000 0.000 0.299 39 F C 2.145 178.214 175.800 0.448 0.000 1.087 39 F CA 1.451 59.678 58.000 0.379 0.000 1.340 39 F CB -0.637 38.531 39.000 0.281 0.000 1.031 39 F HN 0.456 nan 8.300 nan 0.000 0.500 40 Y N 0.447 120.979 120.300 0.387 0.000 2.145 40 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 40 Y C 2.503 178.548 175.900 0.243 0.000 1.145 40 Y CA 1.590 59.851 58.100 0.269 0.000 1.148 40 Y CB -0.860 37.721 38.460 0.200 0.000 0.981 40 Y HN -0.001 nan 8.280 nan 0.000 0.507 41 G N -0.730 108.329 108.800 0.432 0.000 2.442 41 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 41 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 41 G C 1.489 176.540 174.900 0.252 0.000 1.141 41 G CA 1.056 46.320 45.100 0.272 0.000 0.763 41 G HN 0.531 nan 8.290 nan 0.000 0.554 42 Y N 2.177 122.540 120.300 0.105 0.000 2.242 42 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 42 Y C 2.696 178.631 175.900 0.058 0.000 1.137 42 Y CA 0.822 58.983 58.100 0.102 0.000 1.181 42 Y CB -0.695 37.851 38.460 0.143 0.000 0.989 42 Y HN 0.122 nan 8.280 nan 0.000 0.527 43 G N -0.365 108.346 108.800 -0.150 0.000 2.402 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 43 G C 1.696 176.378 174.900 -0.363 0.000 1.162 43 G CA 0.606 45.208 45.100 -0.831 0.000 0.777 43 G HN 0.592 nan 8.290 nan 0.000 0.539 44 W N 1.981 123.086 121.300 -0.325 0.000 2.333 44 W HA -0.105 4.555 4.660 -0.000 0.000 0.316 44 W C 2.499 178.956 176.519 -0.103 0.000 1.215 44 W CA 2.247 59.497 57.345 -0.159 0.000 1.278 44 W CB -0.703 28.722 29.460 -0.058 0.000 1.154 44 W HN 0.315 nan 8.180 nan 0.000 0.486 45 A N 0.855 123.893 122.820 0.364 0.000 1.883 45 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 45 A C 1.996 179.664 177.584 0.139 0.000 1.186 45 A CA 2.154 54.407 52.037 0.361 0.000 0.624 45 A CB -1.187 17.907 19.000 0.157 0.000 0.822 45 A HN 0.556 nan 8.150 nan 0.000 0.444 46 Q N -1.018 118.772 119.800 -0.017 0.000 2.170 46 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 46 Q C 2.362 178.252 176.000 -0.184 0.000 0.976 46 Q CA 1.168 56.937 55.803 -0.058 0.000 0.858 46 Q CB -0.307 28.349 28.738 -0.137 0.000 0.907 46 Q HN 0.717 nan 8.270 nan 0.000 0.433 47 A N 0.979 123.574 122.820 -0.376 0.000 1.929 47 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 47 A C 1.998 179.068 177.584 -0.857 0.000 1.176 47 A CA 1.141 52.853 52.037 -0.541 0.000 0.628 47 A CB -0.364 18.305 19.000 -0.551 0.000 0.816 47 A HN 0.194 nan 8.150 nan 0.000 0.444 48 R N -0.106 119.695 120.500 -1.165 0.000 2.073 48 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 48 R C 2.086 178.125 176.300 -0.436 0.000 1.134 48 R CA 2.053 57.556 56.100 -0.994 0.000 0.952 48 R CB -0.222 29.734 30.300 -0.573 0.000 0.850 48 R HN 0.467 nan 8.270 nan 0.000 0.433 49 S N -1.171 114.372 115.700 -0.262 0.000 2.458 49 S HA 0.040 4.510 4.470 -0.000 0.000 0.223 49 S C 0.546 174.787 174.600 -0.599 0.000 1.019 49 S CA 0.437 58.449 58.200 -0.313 0.000 0.937 49 S CB 0.253 63.401 63.200 -0.086 0.000 0.788 49 S HN 0.467 nan 8.310 nan 0.000 0.511 50 H N -1.020 117.967 119.070 -0.139 0.000 3.233 50 H HA 0.248 4.804 4.556 -0.000 0.000 0.252 50 H C 1.651 176.875 175.328 -0.173 0.000 1.175 50 H CA 0.256 56.229 56.048 -0.126 0.000 1.018 50 H CB -0.064 29.645 29.762 -0.089 0.000 2.006 50 H HN 0.364 nan 8.280 nan 0.000 0.714 51 G N 1.023 109.736 108.800 -0.144 0.000 2.469 51 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 51 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 51 G C 1.286 176.101 174.900 -0.141 0.000 1.136 51 G CA 0.968 45.961 45.100 -0.179 0.000 0.759 51 G HN 0.226 nan 8.290 nan 0.000 0.562 52 D N 0.491 120.826 120.400 -0.107 0.000 2.084 52 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 52 D C 2.381 178.608 176.300 -0.122 0.000 0.990 52 D CA 0.949 54.889 54.000 -0.100 0.000 0.826 52 D CB -0.494 40.254 40.800 -0.086 0.000 0.971 52 D HN 0.423 nan 8.370 nan 0.000 0.453 53 N N -0.108 118.531 118.700 -0.102 0.000 2.270 53 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 53 N C 1.979 177.392 175.510 -0.163 0.000 1.016 53 N CA 0.190 53.172 53.050 -0.113 0.000 0.870 53 N CB 0.172 38.624 38.487 -0.058 0.000 0.979 53 N HN 0.120 nan 8.380 nan 0.000 0.431 54 I N 1.149 121.594 120.570 -0.209 0.000 2.179 54 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 54 I C 1.979 177.823 176.117 -0.455 0.000 1.088 54 I CA 1.115 62.176 61.300 -0.400 0.000 1.357 54 I CB -0.193 37.535 38.000 -0.452 0.000 1.051 54 I HN 0.156 nan 8.210 nan 0.000 0.409 55 L N 0.058 121.117 121.223 -0.273 0.000 2.083 55 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 55 L C 2.756 179.672 176.870 0.077 0.000 1.083 55 L CA 1.232 56.009 54.840 -0.106 0.000 0.752 55 L CB -0.556 41.474 42.059 -0.049 0.000 0.899 55 L HN 0.209 nan 8.230 nan 0.000 0.433 56 R N 0.477 120.956 120.500 -0.035 0.000 2.073 56 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 56 R C 2.347 178.703 176.300 0.093 0.000 1.134 56 R CA 1.383 57.401 56.100 -0.138 0.000 0.952 56 R CB -0.184 29.838 30.300 -0.463 0.000 0.850 56 R HN 0.269 nan 8.270 nan 0.000 0.433 57 L N -0.684 120.555 121.223 0.026 0.000 2.046 57 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 57 L C 2.277 179.318 176.870 0.284 0.000 1.077 57 L CA 1.468 56.364 54.840 0.093 0.000 0.747 57 L CB -0.604 41.366 42.059 -0.149 0.000 0.896 57 L HN 0.332 nan 8.230 nan 0.000 0.432 58 Y N -0.069 120.255 120.300 0.039 0.000 2.165 58 Y HA -0.256 4.294 4.550 -0.001 0.000 0.286 58 Y C 2.637 178.666 175.900 0.214 0.000 1.155 58 Y CA 0.393 58.569 58.100 0.125 0.000 1.164 58 Y CB -0.616 37.906 38.460 0.102 0.000 0.978 58 Y HN 0.255 nan 8.280 nan 0.000 0.513 59 G N 0.105 109.208 108.800 0.505 0.000 2.476 59 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 59 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 59 G C 1.328 176.448 174.900 0.367 0.000 1.164 59 G CA 1.222 46.647 45.100 0.542 0.000 0.768 59 G HN 0.419 nan 8.290 nan 0.000 0.560 60 E N 0.501 120.977 120.200 0.459 0.000 2.072 60 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 60 E C 2.891 179.618 176.600 0.213 0.000 0.985 60 E CA 0.695 57.302 56.400 0.344 0.000 0.801 60 E CB -0.176 29.752 29.700 0.381 0.000 0.750 60 E HN 0.420 nan 8.360 nan 0.000 0.452 61 A N 1.260 124.219 122.820 0.231 0.000 2.121 61 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 61 A C 1.954 179.580 177.584 0.070 0.000 1.154 61 A CA 0.727 52.860 52.037 0.160 0.000 0.679 61 A CB -0.283 18.846 19.000 0.215 0.000 0.795 61 A HN 0.043 nan 8.150 nan 0.000 0.458 62 R N -1.339 119.203 120.500 0.070 0.000 2.280 62 R HA 0.061 4.400 4.340 -0.000 0.000 0.207 62 R C 1.330 177.596 176.300 -0.058 0.000 1.043 62 R CA 0.627 56.728 56.100 0.001 0.000 1.006 62 R CB -0.209 30.097 30.300 0.011 0.000 0.885 62 R HN 0.696 nan 8.270 nan 0.000 0.467 63 G N 0.969 109.742 108.800 -0.045 0.000 2.143 63 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.248 63 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.248 63 G C 0.508 175.311 174.900 -0.161 0.000 0.991 63 G CA 0.247 45.300 45.100 -0.079 0.000 0.689 63 G HN 0.234 nan 8.290 nan 0.000 0.522 64 K N 0.197 120.433 120.400 -0.273 0.000 2.414 64 K HA 0.270 4.590 4.320 -0.000 0.000 0.204 64 K C 2.246 178.438 176.600 -0.680 0.000 1.026 64 K CA 0.465 56.367 56.287 -0.641 0.000 1.108 64 K CB 0.587 32.358 32.500 -1.214 0.000 0.855 64 K HN 0.330 nan 8.250 nan 0.000 0.517 65 G N 1.919 110.603 108.800 -0.194 0.000 2.476 65 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 65 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 65 G C 1.588 176.509 174.900 0.035 0.000 1.164 65 G CA 1.262 46.421 45.100 0.099 0.000 0.768 65 G HN 0.342 nan 8.290 nan 0.000 0.560 66 A N 0.517 123.353 122.820 0.027 0.000 1.933 66 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 66 A C 2.187 179.724 177.584 -0.078 0.000 1.175 66 A CA 2.087 54.147 52.037 0.037 0.000 0.628 66 A CB -0.447 18.566 19.000 0.023 0.000 0.814 66 A HN 0.524 nan 8.150 nan 0.000 0.444 67 E N -1.643 118.417 120.200 -0.233 0.000 2.072 67 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 67 E C 1.729 178.188 176.600 -0.235 0.000 0.982 67 E CA 1.208 57.458 56.400 -0.250 0.000 0.803 67 E CB -0.207 29.280 29.700 -0.354 0.000 0.755 67 E HN 0.668 nan 8.360 nan 0.000 0.453 68 Y N -1.262 118.703 120.300 -0.559 0.000 2.243 68 Y HA -0.095 4.454 4.550 -0.001 0.000 0.293 68 Y C 1.572 176.953 175.900 -0.864 0.000 1.124 68 Y CA 0.548 58.068 58.100 -0.967 0.000 1.159 68 Y CB -0.167 37.150 38.460 -1.905 0.000 1.008 68 Y HN 0.289 nan 8.280 nan 0.000 0.527 69 W N -0.626 120.655 121.300 -0.032 0.000 2.534 69 W HA 0.529 5.189 4.660 -0.000 0.000 0.339 69 W C 0.900 177.434 176.519 0.024 0.000 0.961 69 W CA 0.516 57.780 57.345 -0.134 0.000 1.545 69 W CB -0.113 28.987 29.460 -0.599 0.000 1.104 69 W HN 0.153 nan 8.180 nan 0.000 0.538 70 G N 1.649 110.567 108.800 0.197 0.000 2.615 70 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 70 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 70 G C -1.667 173.378 174.900 0.241 0.000 1.339 70 G CA -0.267 44.944 45.100 0.185 0.000 0.884 70 G HN -0.189 nan 8.290 nan 0.000 0.559 71 P HA 0.010 nan 4.420 nan 0.000 0.218 71 P C 1.145 178.518 177.300 0.121 0.000 1.146 71 P CA 1.732 64.906 63.100 0.124 0.000 0.813 71 P CB -0.063 31.685 31.700 0.080 0.000 0.778 72 D N -2.072 118.422 120.400 0.156 0.000 2.264 72 D HA -0.131 4.508 4.640 -0.000 0.000 0.208 72 D C 1.121 177.319 176.300 -0.171 0.000 0.966 72 D CA 1.176 55.170 54.000 -0.009 0.000 0.864 72 D CB -0.464 40.312 40.800 -0.039 0.000 0.933 72 D HN 0.339 nan 8.370 nan 0.000 0.499 73 Y N 0.218 120.584 120.300 0.111 0.000 2.458 73 Y HA 0.182 4.732 4.550 -0.000 0.000 0.256 73 Y C 2.050 178.010 175.900 0.099 0.000 1.159 73 Y CA -0.276 57.906 58.100 0.137 0.000 1.261 73 Y CB 0.275 38.895 38.460 0.266 0.000 1.119 73 Y HN -0.078 nan 8.280 nan 0.000 0.524 74 E N 0.183 120.485 120.200 0.170 0.000 2.106 74 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 74 E C 1.744 178.395 176.600 0.085 0.000 0.984 74 E CA 0.983 57.449 56.400 0.111 0.000 0.806 74 E CB 0.265 30.011 29.700 0.078 0.000 0.750 74 E HN 0.335 nan 8.360 nan 0.000 0.458 75 Q N -0.160 119.676 119.800 0.060 0.000 2.119 75 Q HA -0.092 4.247 4.340 -0.000 0.000 0.201 75 Q C 2.210 178.268 176.000 0.096 0.000 0.972 75 Q CA 1.518 57.352 55.803 0.052 0.000 0.847 75 Q CB -0.417 28.322 28.738 0.001 0.000 0.903 75 Q HN 0.277 nan 8.270 nan 0.000 0.433 76 T N 0.626 115.239 114.554 0.097 0.000 2.777 76 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 76 T C 1.872 176.682 174.700 0.182 0.000 1.040 76 T CA 1.684 63.881 62.100 0.160 0.000 1.141 76 T CB -0.248 68.709 68.868 0.148 0.000 0.868 76 T HN 0.309 nan 8.240 nan 0.000 0.444 77 T N 1.821 116.458 114.554 0.137 0.000 2.684 77 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 77 T C 2.136 176.867 174.700 0.052 0.000 1.036 77 T CA 1.070 63.217 62.100 0.078 0.000 1.148 77 T CB -0.507 68.392 68.868 0.052 0.000 0.863 77 T HN 0.145 nan 8.240 nan 0.000 0.436 78 V N 0.635 120.596 119.914 0.078 0.000 2.343 78 V HA -0.144 3.975 4.120 -0.000 0.000 0.247 78 V C 1.998 178.153 176.094 0.101 0.000 1.051 78 V CA 1.391 63.732 62.300 0.068 0.000 1.036 78 V CB -0.644 31.226 31.823 0.079 0.000 0.654 78 V HN 0.681 nan 8.190 nan 0.000 0.451 79 W N 0.334 121.603 121.300 -0.051 0.000 2.355 79 W HA -0.171 4.489 4.660 -0.001 0.000 0.309 79 W C 2.032 178.457 176.519 -0.157 0.000 1.206 79 W CA 1.534 58.836 57.345 -0.072 0.000 1.284 79 W CB -0.090 29.346 29.460 -0.040 0.000 1.145 79 W HN 0.235 nan 8.180 nan 0.000 0.502 80 L N 0.272 121.409 121.223 -0.142 0.000 2.131 80 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 80 L C 2.593 179.259 176.870 -0.339 0.000 1.087 80 L CA 0.663 55.290 54.840 -0.355 0.000 0.767 80 L CB -0.947 41.023 42.059 -0.150 0.000 0.917 80 L HN -0.018 nan 8.230 nan 0.000 0.441 81 L N -0.746 120.358 121.223 -0.199 0.000 2.109 81 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 81 L C 2.592 179.342 176.870 -0.200 0.000 1.086 81 L CA 1.261 55.999 54.840 -0.171 0.000 0.760 81 L CB -0.723 41.274 42.059 -0.103 0.000 0.910 81 L HN 0.230 nan 8.230 nan 0.000 0.437 82 T N -0.653 113.776 114.554 -0.207 0.000 2.788 82 T HA -0.150 4.199 4.350 -0.000 0.000 0.268 82 T C 1.354 175.872 174.700 -0.302 0.000 1.044 82 T CA 1.460 63.439 62.100 -0.201 0.000 1.139 82 T CB -0.325 68.460 68.868 -0.139 0.000 0.867 82 T HN 0.375 nan 8.240 nan 0.000 0.454 83 N N 0.114 118.504 118.700 -0.517 0.000 2.383 83 N HA 0.291 5.031 4.740 -0.000 0.000 0.192 83 N C 1.077 176.293 175.510 -0.490 0.000 1.141 83 N CA 0.210 52.882 53.050 -0.629 0.000 0.851 83 N CB 0.276 37.989 38.487 -1.289 0.000 0.976 83 N HN 0.392 nan 8.380 nan 0.000 0.465 84 G N 0.233 108.820 108.800 -0.354 0.000 2.249 84 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 84 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 84 G C 0.891 175.644 174.900 -0.244 0.000 1.036 84 G CA 0.474 45.430 45.100 -0.240 0.000 0.824 84 G HN 0.204 nan 8.290 nan 0.000 0.504 85 V N 0.739 120.451 119.914 -0.338 0.000 2.261 85 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 85 V C 0.969 176.987 176.094 -0.127 0.000 1.047 85 V CA 2.653 64.803 62.300 -0.251 0.000 1.015 85 V CB -0.876 30.698 31.823 -0.415 0.000 0.642 85 V HN 0.424 nan 8.190 nan 0.000 0.446 86 P HA -0.190 nan 4.420 nan 0.000 0.215 86 P C 1.651 178.897 177.300 -0.090 0.000 1.157 86 P CA 1.634 64.682 63.100 -0.087 0.000 0.868 86 P CB 0.044 31.694 31.700 -0.084 0.000 0.788 87 E N -0.197 119.942 120.200 -0.102 0.000 2.072 87 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 87 E C 2.321 178.852 176.600 -0.115 0.000 0.985 87 E CA 0.718 57.066 56.400 -0.087 0.000 0.801 87 E CB -0.222 29.431 29.700 -0.078 0.000 0.750 87 E HN -0.055 nan 8.360 nan 0.000 0.452 88 R N 0.033 120.420 120.500 -0.187 0.000 2.127 88 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 88 R C 2.154 178.171 176.300 -0.471 0.000 1.134 88 R CA 1.265 57.156 56.100 -0.348 0.000 0.975 88 R CB -0.244 29.768 30.300 -0.481 0.000 0.865 88 R HN 0.217 nan 8.270 nan 0.000 0.447 89 A N 0.523 123.156 122.820 -0.313 0.000 1.930 89 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 89 A C 1.992 179.598 177.584 0.036 0.000 1.175 89 A CA 1.034 52.983 52.037 -0.148 0.000 0.627 89 A CB -0.321 18.653 19.000 -0.043 0.000 0.815 89 A HN 0.340 nan 8.150 nan 0.000 0.443 90 Q N -0.093 119.713 119.800 0.009 0.000 2.096 90 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 90 Q C 2.162 178.257 176.000 0.158 0.000 0.982 90 Q CA 1.996 57.846 55.803 0.079 0.000 0.850 90 Q CB -0.496 28.258 28.738 0.027 0.000 0.901 90 Q HN 0.844 nan 8.270 nan 0.000 0.422 91 Q N -0.967 118.890 119.800 0.095 0.000 2.050 91 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 91 Q C 1.932 178.098 176.000 0.277 0.000 0.980 91 Q CA 1.187 57.078 55.803 0.146 0.000 0.840 91 Q CB -0.169 28.629 28.738 0.100 0.000 0.898 91 Q HN 0.396 nan 8.270 nan 0.000 0.424 92 W N -0.194 121.119 121.300 0.021 0.000 2.363 92 W HA -0.175 4.485 4.660 0.000 0.000 0.296 92 W C 2.137 178.695 176.519 0.064 0.000 1.212 92 W CA 0.535 57.886 57.345 0.010 0.000 1.260 92 W CB -1.081 28.360 29.460 -0.032 0.000 1.131 92 W HN 0.253 nan 8.180 nan 0.000 0.530 93 Y N 1.076 121.513 120.300 0.229 0.000 2.145 93 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 93 Y C 2.403 178.366 175.900 0.105 0.000 1.145 93 Y CA 2.717 60.904 58.100 0.145 0.000 1.148 93 Y CB -0.871 37.652 38.460 0.104 0.000 0.981 93 Y HN -0.127 nan 8.280 nan 0.000 0.507 94 A N 0.124 122.995 122.820 0.085 0.000 1.972 94 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 94 A C 2.007 179.559 177.584 -0.053 0.000 1.169 94 A CA 1.800 53.822 52.037 -0.024 0.000 0.635 94 A CB -0.659 18.394 19.000 0.088 0.000 0.810 94 A HN 0.701 nan 8.150 nan 0.000 0.446 95 Q N -0.125 119.679 119.800 0.007 0.000 2.482 95 Q HA 0.011 4.351 4.340 -0.000 0.000 0.209 95 Q C 0.068 176.029 176.000 -0.066 0.000 0.961 95 Q CA -0.014 55.777 55.803 -0.020 0.000 0.945 95 Q CB 0.084 28.826 28.738 0.007 0.000 1.012 95 Q HN 0.584 nan 8.270 nan 0.000 0.515 96 Q N 1.053 120.803 119.800 -0.083 0.000 2.432 96 Q HA 0.038 4.378 4.340 -0.000 0.000 0.264 96 Q C 0.216 176.177 176.000 -0.064 0.000 1.035 96 Q CA 0.133 55.898 55.803 -0.064 0.000 0.908 96 Q CB 0.752 29.460 28.738 -0.050 0.000 1.280 96 Q HN 0.237 nan 8.270 nan 0.000 0.455 97 S N 1.293 116.976 115.700 -0.028 0.000 2.560 97 S HA 0.094 4.564 4.470 -0.000 0.000 0.284 97 S C -1.745 172.847 174.600 -0.015 0.000 1.327 97 S CA -1.011 57.177 58.200 -0.020 0.000 1.055 97 S CB 0.662 63.858 63.200 -0.007 0.000 0.868 97 S HN 0.303 nan 8.310 nan 0.000 0.506 98 P HA -0.125 nan 4.420 nan 0.000 0.216 98 P C 0.739 178.021 177.300 -0.030 0.000 1.157 98 P CA 1.426 64.502 63.100 -0.040 0.000 0.880 98 P CB -0.029 31.654 31.700 -0.028 0.000 0.791 99 D N -1.979 118.419 120.400 -0.004 0.000 2.144 99 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 99 D C 1.647 177.930 176.300 -0.028 0.000 0.978 99 D CA 0.930 54.926 54.000 -0.006 0.000 0.833 99 D CB -0.879 39.934 40.800 0.022 0.000 0.961 99 D HN 0.133 nan 8.370 nan 0.000 0.470 100 F N 1.051 120.929 119.950 -0.120 0.000 2.293 100 F HA 0.061 4.588 4.527 -0.000 0.000 0.297 100 F C 2.293 177.995 175.800 -0.163 0.000 1.089 100 F CA 0.646 58.550 58.000 -0.161 0.000 1.377 100 F CB 0.074 38.998 39.000 -0.126 0.000 1.051 100 F HN -0.242 nan 8.300 nan 0.000 0.511 101 R N 0.258 120.696 120.500 -0.105 0.000 2.096 101 R HA -0.148 4.191 4.340 -0.000 0.000 0.235 101 R C 2.232 178.441 176.300 -0.153 0.000 1.127 101 R CA 1.339 57.335 56.100 -0.174 0.000 0.968 101 R CB -0.479 29.669 30.300 -0.253 0.000 0.861 101 R HN 0.300 nan 8.270 nan 0.000 0.440 102 A N 0.752 123.482 122.820 -0.151 0.000 2.015 102 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 102 A C 1.602 179.077 177.584 -0.181 0.000 1.163 102 A CA 1.278 53.254 52.037 -0.102 0.000 0.646 102 A CB -0.370 18.589 19.000 -0.068 0.000 0.806 102 A HN 0.384 nan 8.150 nan 0.000 0.448 103 N N 0.303 118.731 118.700 -0.454 0.000 2.188 103 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 103 N C 1.633 176.837 175.510 -0.511 0.000 1.018 103 N CA 1.186 53.757 53.050 -0.798 0.000 0.858 103 N CB -0.444 36.952 38.487 -1.819 0.000 0.989 103 N HN 0.504 nan 8.380 nan 0.000 0.426 104 L N 0.986 121.948 121.223 -0.436 0.000 2.056 104 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 104 L C 1.669 178.635 176.870 0.159 0.000 1.078 104 L CA 1.049 55.844 54.840 -0.075 0.000 0.749 104 L CB -0.410 41.651 42.059 0.004 0.000 0.901 104 L HN 0.015 nan 8.230 nan 0.000 0.433 105 D N 0.418 120.904 120.400 0.144 0.000 2.123 105 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 105 D C 2.195 178.624 176.300 0.214 0.000 0.992 105 D CA 1.616 55.729 54.000 0.189 0.000 0.833 105 D CB -0.026 40.873 40.800 0.164 0.000 0.954 105 D HN 0.344 nan 8.370 nan 0.000 0.455 106 A N 0.159 123.108 122.820 0.215 0.000 1.929 106 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 106 A C 2.069 179.895 177.584 0.404 0.000 1.176 106 A CA 0.693 52.925 52.037 0.325 0.000 0.628 106 A CB -0.861 18.322 19.000 0.305 0.000 0.816 106 A HN 0.235 nan 8.150 nan 0.000 0.444 107 F N 1.042 121.144 119.950 0.253 0.000 2.134 107 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 107 F C 2.481 178.379 175.800 0.163 0.000 1.097 107 F CA 1.233 59.381 58.000 0.246 0.000 1.264 107 F CB -0.313 38.865 39.000 0.297 0.000 1.001 107 F HN 0.243 nan 8.300 nan 0.000 0.479 108 A N 0.436 123.437 122.820 0.301 0.000 1.902 108 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 108 A C 2.377 180.008 177.584 0.078 0.000 1.181 108 A CA 1.716 53.857 52.037 0.174 0.000 0.623 108 A CB -1.569 17.556 19.000 0.209 0.000 0.818 108 A HN 0.496 nan 8.150 nan 0.000 0.443 109 A N -0.520 122.387 122.820 0.144 0.000 1.972 109 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 109 A C 2.342 179.932 177.584 0.010 0.000 1.169 109 A CA 1.793 53.935 52.037 0.176 0.000 0.635 109 A CB -1.248 17.955 19.000 0.339 0.000 0.810 109 A HN 0.698 nan 8.150 nan 0.000 0.446 110 G N 0.226 108.870 108.800 -0.260 0.000 2.421 110 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 110 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 110 G C 1.520 176.241 174.900 -0.299 0.000 1.171 110 G CA 1.140 45.829 45.100 -0.685 0.000 0.775 110 G HN 0.476 nan 8.290 nan 0.000 0.543 111 I N 1.062 121.467 120.570 -0.275 0.000 2.142 111 I HA -0.194 3.975 4.170 -0.000 0.000 0.240 111 I C 2.567 178.620 176.117 -0.107 0.000 1.078 111 I CA 1.019 62.187 61.300 -0.220 0.000 1.343 111 I CB -0.269 37.602 38.000 -0.214 0.000 1.046 111 I HN 0.069 nan 8.210 nan 0.000 0.405 112 N N 1.182 119.854 118.700 -0.047 0.000 2.104 112 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 112 N C 1.848 177.360 175.510 0.003 0.000 1.024 112 N CA 1.758 54.806 53.050 -0.003 0.000 0.853 112 N CB -0.481 38.032 38.487 0.043 0.000 1.008 112 N HN 0.395 nan 8.380 nan 0.000 0.424 113 A N 0.072 122.923 122.820 0.051 0.000 1.930 113 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 113 A C 2.152 179.709 177.584 -0.045 0.000 1.175 113 A CA 0.907 53.039 52.037 0.159 0.000 0.627 113 A CB -0.900 18.354 19.000 0.423 0.000 0.815 113 A HN 0.385 nan 8.150 nan 0.000 0.443 114 Y N 0.715 120.746 120.300 -0.449 0.000 2.128 114 Y HA -0.152 4.397 4.550 -0.000 0.000 0.284 114 Y C 2.634 178.209 175.900 -0.543 0.000 1.154 114 Y CA 1.545 59.013 58.100 -1.053 0.000 1.149 114 Y CB -0.465 37.355 38.460 -1.066 0.000 0.976 114 Y HN 0.300 nan 8.280 nan 0.000 0.505 115 A N -0.260 122.415 122.820 -0.243 0.000 1.930 115 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 115 A C 2.122 179.587 177.584 -0.198 0.000 1.175 115 A CA 1.673 53.600 52.037 -0.183 0.000 0.627 115 A CB -0.846 18.110 19.000 -0.074 0.000 0.815 115 A HN 0.578 nan 8.150 nan 0.000 0.443 116 Q N -0.082 119.634 119.800 -0.140 0.000 2.084 116 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 116 Q C 1.895 177.829 176.000 -0.108 0.000 0.978 116 Q CA 2.363 58.117 55.803 -0.081 0.000 0.844 116 Q CB -0.374 28.359 28.738 -0.008 0.000 0.898 116 Q HN 0.718 nan 8.270 nan 0.000 0.426 117 Q N -0.733 118.964 119.800 -0.172 0.000 2.402 117 Q HA 0.169 4.509 4.340 -0.000 0.000 0.206 117 Q C -0.160 175.685 176.000 -0.259 0.000 0.919 117 Q CA 0.392 56.112 55.803 -0.138 0.000 0.923 117 Q CB 0.669 29.417 28.738 0.016 0.000 1.048 117 Q HN 0.318 nan 8.270 nan 0.000 0.515 118 N N 0.330 118.759 118.700 -0.453 0.000 2.672 118 N HA 0.123 4.863 4.740 -0.000 0.000 0.295 118 N C -2.364 172.965 175.510 -0.301 0.000 1.924 118 N CA -0.753 52.026 53.050 -0.452 0.000 0.851 118 N CB 1.287 39.265 38.487 -0.849 0.000 1.281 118 N HN 0.103 nan 8.380 nan 0.000 0.494 119 P HA -0.117 nan 4.420 nan 0.000 0.223 119 P C 0.933 178.179 177.300 -0.090 0.000 1.151 119 P CA 1.138 64.165 63.100 -0.122 0.000 0.787 119 P CB 0.259 31.905 31.700 -0.090 0.000 0.788 120 D N 0.300 120.647 120.400 -0.089 0.000 2.218 120 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 120 D C 0.846 177.113 176.300 -0.055 0.000 0.976 120 D CA 1.002 54.963 54.000 -0.065 0.000 0.853 120 D CB -0.939 39.826 40.800 -0.060 0.000 0.939 120 D HN 0.115 nan 8.370 nan 0.000 0.481 121 D N -0.027 120.339 120.400 -0.057 0.000 2.355 121 D HA 0.071 4.710 4.640 -0.000 0.000 0.218 121 D C 0.403 176.697 176.300 -0.009 0.000 1.004 121 D CA 0.062 54.054 54.000 -0.014 0.000 0.880 121 D CB 0.468 41.309 40.800 0.068 0.000 0.911 121 D HN 0.296 nan 8.370 nan 0.000 0.528 122 I N 0.826 121.380 120.570 -0.027 0.000 2.339 122 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 122 I C 0.671 176.767 176.117 -0.035 0.000 0.994 122 I CA -0.823 60.458 61.300 -0.031 0.000 1.191 122 I CB 1.197 39.175 38.000 -0.037 0.000 1.343 122 I HN -0.251 nan 8.210 nan 0.000 0.458 123 S N 8.022 123.700 115.700 -0.036 0.000 2.549 123 S HA 0.172 4.642 4.470 -0.000 0.000 0.283 123 S C -1.286 173.303 174.600 -0.017 0.000 1.320 123 S CA -0.712 57.470 58.200 -0.031 0.000 1.058 123 S CB 0.794 63.970 63.200 -0.040 0.000 0.882 123 S HN 0.388 nan 8.310 nan 0.000 0.498 124 P HA -0.138 nan 4.420 nan 0.000 0.218 124 P C 0.797 178.108 177.300 0.018 0.000 1.154 124 P CA 1.238 64.335 63.100 -0.005 0.000 0.872 124 P CB 0.066 31.765 31.700 -0.002 0.000 0.790 125 D N -1.353 119.078 120.400 0.052 0.000 2.264 125 D HA -0.086 4.553 4.640 -0.000 0.000 0.208 125 D C 1.601 178.055 176.300 0.257 0.000 0.966 125 D CA 1.031 55.122 54.000 0.151 0.000 0.864 125 D CB -0.087 40.810 40.800 0.162 0.000 0.933 125 D HN 0.151 nan 8.370 nan 0.000 0.499 126 V N -2.392 117.605 119.914 0.138 0.000 3.621 126 V HA 0.220 4.340 4.120 -0.000 0.000 0.285 126 V C 1.876 177.974 176.094 0.006 0.000 1.346 126 V CA -0.014 62.376 62.300 0.149 0.000 1.104 126 V CB -0.120 31.756 31.823 0.088 0.000 0.913 126 V HN -0.123 nan 8.190 nan 0.000 0.432 127 R N 1.858 122.339 120.500 -0.033 0.000 2.096 127 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 127 R C 2.432 178.656 176.300 -0.125 0.000 1.127 127 R CA 2.060 58.119 56.100 -0.068 0.000 0.968 127 R CB -0.431 29.834 30.300 -0.057 0.000 0.861 127 R HN 0.867 nan 8.270 nan 0.000 0.440 128 Q N 0.409 120.087 119.800 -0.204 0.000 2.368 128 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 128 Q C 1.630 177.350 176.000 -0.466 0.000 0.982 128 Q CA 1.402 57.002 55.803 -0.339 0.000 0.884 128 Q CB -0.117 28.340 28.738 -0.469 0.000 0.933 128 Q HN 0.185 nan 8.270 nan 0.000 0.460 129 V N 1.263 120.941 119.914 -0.393 0.000 2.453 129 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 129 V C 1.526 177.578 176.094 -0.070 0.000 1.048 129 V CA 0.786 62.939 62.300 -0.246 0.000 1.049 129 V CB -0.449 31.360 31.823 -0.023 0.000 0.672 129 V HN 0.251 nan 8.190 nan 0.000 0.457 130 L N 1.858 123.045 121.223 -0.060 0.000 2.483 130 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 130 L C -1.554 175.305 176.870 -0.018 0.000 1.220 130 L CA -1.173 53.656 54.840 -0.019 0.000 0.833 130 L CB -0.402 41.641 42.059 -0.027 0.000 1.102 130 L HN 0.172 nan 8.230 nan 0.000 0.490 131 P HA 0.174 nan 4.420 nan 0.000 0.274 131 P C -0.884 176.448 177.300 0.054 0.000 1.237 131 P CA -0.376 62.740 63.100 0.027 0.000 0.793 131 P CB 1.123 32.841 31.700 0.030 0.000 0.977 132 V N -1.134 118.830 119.914 0.083 0.000 2.834 132 V HA 0.775 4.895 4.120 -0.000 0.000 0.313 132 V C 0.152 176.299 176.094 0.089 0.000 1.060 132 V CA -0.627 61.751 62.300 0.130 0.000 0.989 132 V CB 1.058 33.042 31.823 0.270 0.000 1.041 132 V HN 0.812 nan 8.190 nan 0.000 0.459 133 S N 1.313 117.041 115.700 0.046 0.000 2.677 133 S HA 0.691 5.160 4.470 -0.000 0.000 0.304 133 S C 1.100 175.677 174.600 -0.038 0.000 1.108 133 S CA -0.132 58.053 58.200 -0.025 0.000 0.944 133 S CB 1.182 64.309 63.200 -0.121 0.000 1.127 133 S HN 1.542 nan 8.310 nan 0.000 0.511 134 G N 0.636 109.393 108.800 -0.071 0.000 2.469 134 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 134 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 134 G C 1.441 176.281 174.900 -0.100 0.000 1.136 134 G CA 1.004 46.119 45.100 0.026 0.000 0.759 134 G HN 1.187 nan 8.290 nan 0.000 0.562 135 A N 0.828 123.359 122.820 -0.482 0.000 1.930 135 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 135 A C 2.085 179.595 177.584 -0.124 0.000 1.175 135 A CA 1.923 53.785 52.037 -0.292 0.000 0.627 135 A CB -0.311 18.449 19.000 -0.401 0.000 0.815 135 A HN 0.289 nan 8.150 nan 0.000 0.443 136 D N -0.005 120.299 120.400 -0.159 0.000 2.123 136 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 136 D C 2.108 178.143 176.300 -0.441 0.000 0.992 136 D CA 1.571 55.431 54.000 -0.233 0.000 0.833 136 D CB -0.381 40.303 40.800 -0.195 0.000 0.954 136 D HN 0.249 nan 8.370 nan 0.000 0.455 137 V N 0.953 120.672 119.914 -0.325 0.000 2.295 137 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 137 V C 2.749 178.849 176.094 0.009 0.000 1.049 137 V CA 1.066 63.250 62.300 -0.192 0.000 1.024 137 V CB -0.595 31.298 31.823 0.117 0.000 0.648 137 V HN 0.044 nan 8.190 nan 0.000 0.447 138 V N 0.357 120.330 119.914 0.098 0.000 2.332 138 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 138 V C 2.697 178.909 176.094 0.196 0.000 1.055 138 V CA 2.110 64.540 62.300 0.215 0.000 1.038 138 V CB -1.118 30.887 31.823 0.304 0.000 0.651 138 V HN 0.569 nan 8.190 nan 0.000 0.450 139 A N -0.564 122.313 122.820 0.094 0.000 1.898 139 A HA -0.268 4.051 4.320 -0.000 0.000 0.216 139 A C 2.121 179.789 177.584 0.140 0.000 1.181 139 A CA 2.103 54.198 52.037 0.096 0.000 0.620 139 A CB -0.780 18.235 19.000 0.025 0.000 0.819 139 A HN 0.734 nan 8.150 nan 0.000 0.442 140 H N 0.222 119.303 119.070 0.018 0.000 2.353 140 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 140 H C 2.099 177.534 175.328 0.179 0.000 1.090 140 H CA 1.833 57.946 56.048 0.107 0.000 1.327 140 H CB -0.375 29.480 29.762 0.155 0.000 1.383 140 H HN 0.350 nan 8.280 nan 0.000 0.508 141 A N -0.287 122.550 122.820 0.027 0.000 1.978 141 A HA -0.231 4.088 4.320 -0.000 0.000 0.220 141 A C 2.276 179.968 177.584 0.180 0.000 1.170 141 A CA 2.007 54.077 52.037 0.055 0.000 0.636 141 A CB -0.960 18.143 19.000 0.172 0.000 0.810 141 A HN 0.716 nan 8.150 nan 0.000 0.448 142 H N -0.345 118.808 119.070 0.139 0.000 2.363 142 H HA 0.001 4.556 4.556 -0.000 0.000 0.301 142 H C 2.147 177.576 175.328 0.169 0.000 1.074 142 H CA 1.751 57.899 56.048 0.167 0.000 1.354 142 H CB -0.268 29.450 29.762 -0.073 0.000 1.397 142 H HN 0.416 nan 8.280 nan 0.000 0.516 143 R N -0.160 120.342 120.500 0.003 0.000 2.083 143 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 143 R C 2.172 178.527 176.300 0.091 0.000 1.137 143 R CA 1.689 57.809 56.100 0.033 0.000 0.951 143 R CB -0.501 29.855 30.300 0.092 0.000 0.851 143 R HN 0.398 nan 8.270 nan 0.000 0.434 144 L N 0.731 121.959 121.223 0.010 0.000 1.994 144 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 144 L C 2.291 179.303 176.870 0.238 0.000 1.071 144 L CA 1.840 56.719 54.840 0.064 0.000 0.745 144 L CB -0.473 41.557 42.059 -0.047 0.000 0.892 144 L HN 0.197 nan 8.230 nan 0.000 0.431 145 M N -0.598 119.125 119.600 0.206 0.000 2.077 145 M HA -0.134 4.345 4.480 -0.000 0.000 0.261 145 M C 2.079 178.464 176.300 0.142 0.000 1.070 145 M CA 1.867 57.290 55.300 0.206 0.000 1.125 145 M CB -1.731 30.965 32.600 0.161 0.000 1.339 145 M HN 0.365 nan 8.290 nan 0.000 0.409 146 N N -1.279 117.453 118.700 0.054 0.000 2.395 146 N HA 0.032 4.772 4.740 -0.000 0.000 0.175 146 N C 0.619 175.805 175.510 -0.540 0.000 1.029 146 N CA 0.590 53.501 53.050 -0.232 0.000 0.897 146 N CB 0.178 38.501 38.487 -0.272 0.000 0.991 146 N HN 0.181 nan 8.380 nan 0.000 0.441 147 F N -0.526 119.444 119.950 0.033 0.000 2.735 147 F HA 0.427 4.955 4.527 0.000 0.000 0.308 147 F C 0.888 176.825 175.800 0.229 0.000 1.112 147 F CA -0.190 57.910 58.000 0.167 0.000 1.235 147 F CB 0.522 39.554 39.000 0.053 0.000 1.027 147 F HN -0.072 nan 8.300 nan 0.000 0.528 148 L N -2.354 118.988 121.223 0.199 0.000 2.691 148 L HA 0.107 4.447 4.340 -0.000 0.000 0.185 148 L C 1.596 178.455 176.870 -0.019 0.000 1.081 148 L CA 0.361 55.233 54.840 0.053 0.000 0.865 148 L CB -0.302 41.734 42.059 -0.039 0.000 1.370 148 L HN 0.005 nan 8.230 nan 0.000 0.488 149 Y N 0.041 120.359 120.300 0.031 0.000 2.114 149 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 149 Y C 2.439 178.337 175.900 -0.003 0.000 1.119 149 Y CA 1.722 59.828 58.100 0.011 0.000 1.108 149 Y CB -0.185 38.280 38.460 0.008 0.000 0.995 149 Y HN -0.168 nan 8.280 nan 0.000 0.491 150 V N -0.592 119.406 119.914 0.140 0.000 2.273 150 V HA -0.046 4.074 4.120 -0.000 0.000 0.242 150 V C 0.884 176.990 176.094 0.019 0.000 1.035 150 V CA 1.216 63.542 62.300 0.044 0.000 1.013 150 V CB -0.885 30.922 31.823 -0.026 0.000 0.652 150 V HN 0.291 nan 8.190 nan 0.000 0.452 151 A N 1.130 123.943 122.820 -0.011 0.000 2.394 151 A HA 0.599 4.919 4.320 -0.000 0.000 0.333 151 A C 0.295 178.037 177.584 0.263 0.000 1.397 151 A CA -0.172 51.922 52.037 0.095 0.000 0.884 151 A CB 0.233 19.244 19.000 0.018 0.000 1.147 151 A HN 0.455 nan 8.150 nan 0.000 0.505 152 S N 2.904 118.691 115.700 0.145 0.000 2.586 152 S HA 0.502 4.971 4.470 -0.000 0.000 0.274 152 S C -1.553 172.869 174.600 -0.297 0.000 1.281 152 S CA -1.090 57.106 58.200 -0.007 0.000 1.035 152 S CB 1.005 64.153 63.200 -0.087 0.000 0.962 152 S HN 0.427 nan 8.310 nan 0.000 0.512 153 P HA -0.057 nan 4.420 nan 0.000 0.216 153 P C 1.637 178.547 177.300 -0.650 0.000 1.150 153 P CA 1.735 63.913 63.100 -1.537 0.000 0.837 153 P CB -0.570 30.271 31.700 -1.432 0.000 0.786 154 G N 0.475 109.045 108.800 -0.384 0.000 2.421 154 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 154 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 154 G C 1.838 176.655 174.900 -0.138 0.000 1.171 154 G CA 0.442 45.413 45.100 -0.216 0.000 0.775 154 G HN 0.225 nan 8.290 nan 0.000 0.543 155 R N -0.435 120.003 120.500 -0.103 0.000 2.115 155 R HA -0.014 4.325 4.340 -0.000 0.000 0.230 155 R C 2.770 179.069 176.300 -0.002 0.000 1.111 155 R CA 1.500 57.579 56.100 -0.035 0.000 0.976 155 R CB -0.384 29.914 30.300 -0.003 0.000 0.870 155 R HN 0.291 nan 8.270 nan 0.000 0.445 156 T N 1.116 115.676 114.554 0.009 0.000 2.809 156 T HA 0.024 4.374 4.350 -0.000 0.000 0.260 156 T C 1.664 176.393 174.700 0.048 0.000 1.039 156 T CA 0.820 62.977 62.100 0.095 0.000 1.141 156 T CB 0.068 69.118 68.868 0.303 0.000 0.869 156 T HN 0.116 nan 8.240 nan 0.000 0.437 157 L N 0.397 121.602 121.223 -0.029 0.000 2.558 157 L HA 0.276 4.615 4.340 -0.000 0.000 0.225 157 L C 1.587 178.440 176.870 -0.028 0.000 1.128 157 L CA 0.189 55.015 54.840 -0.023 0.000 0.868 157 L CB -0.334 41.683 42.059 -0.070 0.000 1.006 157 L HN 0.462 nan 8.230 nan 0.000 0.454 158 G N 1.272 110.051 108.800 -0.034 0.000 2.256 158 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.272 158 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.272 158 G C -0.004 174.873 174.900 -0.039 0.000 1.076 158 G CA -0.106 44.978 45.100 -0.027 0.000 0.882 158 G HN 0.576 nan 8.290 nan 0.000 0.497 159 E N 0.351 120.515 120.200 -0.061 0.000 2.427 159 E HA 0.452 4.802 4.350 -0.000 0.000 0.259 159 E C 0.976 177.540 176.600 -0.060 0.000 1.267 159 E CA -0.040 56.322 56.400 -0.064 0.000 1.425 159 E CB 0.650 30.298 29.700 -0.086 0.000 1.482 159 E HN 0.433 nan 8.360 nan 0.000 0.460 160 G N 1.432 110.206 108.800 -0.044 0.000 2.546 160 G HA2 0.142 4.102 3.960 -0.000 0.000 0.320 160 G HA3 0.142 4.102 3.960 -0.000 0.000 0.320 160 G C -0.516 174.365 174.900 -0.032 0.000 0.984 160 G CA -0.133 44.945 45.100 -0.038 0.000 1.183 160 G HN 0.201 nan 8.290 nan 0.000 0.443 161 D N 1.001 121.379 120.400 -0.037 0.000 4.269 161 D HA 0.295 4.934 4.640 -0.000 0.000 0.211 161 D C -1.731 174.550 176.300 -0.031 0.000 1.635 161 D CA -0.013 53.968 54.000 -0.031 0.000 1.197 161 D CB -0.011 40.770 40.800 -0.032 0.000 1.592 161 D HN 0.315 nan 8.370 nan 0.000 0.558 162 P HA 0.352 nan 4.420 nan 0.000 0.276 162 P C -2.126 175.154 177.300 -0.034 0.000 1.252 162 P CA -0.675 62.407 63.100 -0.029 0.000 0.802 162 P CB 0.002 31.685 31.700 -0.029 0.000 1.035 163 P HA -0.162 nan 4.420 nan 0.000 0.218 163 P C 0.096 177.370 177.300 -0.043 0.000 1.152 163 P CA 1.647 64.730 63.100 -0.029 0.000 0.857 163 P CB -0.066 31.622 31.700 -0.019 0.000 0.787 164 D N 0.000 120.373 120.400 -0.046 0.000 6.856 164 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 164 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 164 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683