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 1jvz_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAPIAAYKPR SNEILWDGYG VPHIYGVDAP SAFYGYGWAQ ARSHGDNILR DATA SEQUENCE LYGEARGKGA EYWGPDYEQT TVWLLTNGVP ERAQQWYAQQ SPDFRANLDA DATA SEQUENCE FAAGINAYAQ QNPDDISPEV RQVLPVSGAD VVAHAHRLXN FLYVASPGRT DATA SEQUENCE LG 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.003 176.000 0.005 0.000 1.003 7 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 7 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 8 A N 1.908 124.732 122.820 0.006 0.000 2.312 8 A HA 0.785 5.106 4.320 0.001 0.000 0.326 8 A C -2.225 175.365 177.584 0.009 0.000 1.172 8 A CA -1.101 50.941 52.037 0.007 0.000 0.821 8 A CB 0.005 19.009 19.000 0.007 0.000 1.166 8 A HN 0.310 nan 8.150 nan 0.000 0.493 9 P HA 0.145 nan 4.420 nan 0.000 0.266 9 P C 0.161 177.471 177.300 0.017 0.000 1.186 9 P CA 0.049 63.157 63.100 0.013 0.000 0.767 9 P CB 0.128 31.837 31.700 0.014 0.000 0.820 10 I N -0.970 119.612 120.570 0.019 0.000 2.872 10 I HA 0.220 4.390 4.170 0.001 0.000 0.291 10 I C 0.416 176.552 176.117 0.033 0.000 1.216 10 I CA -0.911 60.404 61.300 0.024 0.000 1.424 10 I CB 0.084 38.100 38.000 0.025 0.000 1.351 10 I HN 0.314 nan 8.210 nan 0.000 0.592 11 A N 5.117 127.959 122.820 0.035 0.000 2.580 11 A HA 0.392 4.713 4.320 0.001 0.000 0.244 11 A C 0.774 178.396 177.584 0.064 0.000 1.045 11 A CA 0.241 52.303 52.037 0.042 0.000 0.761 11 A CB -0.633 18.391 19.000 0.040 0.000 0.962 11 A HN 1.194 nan 8.150 nan 0.000 0.512 12 A N 2.766 125.622 122.820 0.059 0.000 2.445 12 A HA 0.442 4.763 4.320 0.001 0.000 0.242 12 A C -0.022 177.636 177.584 0.123 0.000 1.075 12 A CA -0.141 51.948 52.037 0.086 0.000 0.777 12 A CB -0.029 19.006 19.000 0.058 0.000 1.013 12 A HN 1.112 nan 8.150 nan 0.000 0.493 13 Y N 1.478 121.805 120.300 0.045 0.000 2.309 13 Y HA 0.363 4.913 4.550 0.000 0.000 0.327 13 Y C 0.073 176.010 175.900 0.061 0.000 1.172 13 Y CA -0.148 57.986 58.100 0.057 0.000 1.280 13 Y CB 0.884 39.403 38.460 0.097 0.000 1.234 13 Y HN 0.455 nan 8.280 nan 0.000 0.512 14 K N 8.443 128.423 120.400 -0.700 0.000 2.419 14 K HA 0.276 4.596 4.320 0.001 0.000 0.244 14 K C -2.760 173.418 176.600 -0.703 0.000 1.045 14 K CA -1.986 54.010 56.287 -0.486 0.000 1.004 14 K CB 0.641 32.969 32.500 -0.287 0.000 1.376 14 K HN 0.538 nan 8.250 nan 0.000 0.460 15 P HA 0.136 nan 4.420 nan 0.000 0.267 15 P C -0.172 177.079 177.300 -0.082 0.000 1.209 15 P CA -0.102 62.934 63.100 -0.107 0.000 0.763 15 P CB 0.682 32.524 31.700 0.236 0.000 0.816 16 R N 1.568 122.028 120.500 -0.067 0.000 2.609 16 R HA 0.267 4.607 4.340 0.001 0.000 0.326 16 R C 0.115 176.414 176.300 -0.003 0.000 1.090 16 R CA -0.067 56.008 56.100 -0.041 0.000 1.072 16 R CB 0.191 30.458 30.300 -0.055 0.000 1.330 16 R HN 0.708 nan 8.270 nan 0.000 0.572 17 S N -1.017 114.698 115.700 0.025 0.000 2.680 17 S HA 0.198 4.668 4.470 0.001 0.000 0.284 17 S C -1.635 173.003 174.600 0.063 0.000 1.055 17 S CA -1.273 56.946 58.200 0.031 0.000 0.849 17 S CB 0.859 64.069 63.200 0.016 0.000 1.068 17 S HN 0.021 nan 8.310 nan 0.000 0.453 18 N N 2.411 121.145 118.700 0.057 0.000 2.444 18 N HA 0.561 5.302 4.740 0.001 0.000 0.271 18 N C -0.415 175.136 175.510 0.067 0.000 1.069 18 N CA -0.188 52.911 53.050 0.082 0.000 0.965 18 N CB 0.996 39.522 38.487 0.065 0.000 1.092 18 N HN 0.855 nan 8.380 nan 0.000 0.476 19 E N 0.810 121.073 120.200 0.106 0.000 2.388 19 E HA 0.347 4.698 4.350 0.001 0.000 0.282 19 E C -1.523 175.157 176.600 0.134 0.000 1.026 19 E CA -0.685 55.763 56.400 0.080 0.000 0.820 19 E CB 0.804 30.535 29.700 0.052 0.000 1.226 19 E HN 0.300 nan 8.360 nan 0.000 0.432 20 I N 2.612 123.222 120.570 0.066 0.000 2.362 20 I HA 0.292 4.463 4.170 0.001 0.000 0.289 20 I C -0.427 175.719 176.117 0.048 0.000 0.994 20 I CA -0.972 60.319 61.300 -0.016 0.000 1.158 20 I CB 1.189 39.066 38.000 -0.205 0.000 1.315 20 I HN 0.380 nan 8.210 nan 0.000 0.451 21 L N 6.075 127.366 121.223 0.113 0.000 2.283 21 L HA 0.345 4.685 4.340 0.001 0.000 0.281 21 L C -0.991 176.012 176.870 0.222 0.000 1.033 21 L CA -0.515 54.441 54.840 0.192 0.000 0.848 21 L CB 0.330 42.499 42.059 0.183 0.000 1.226 21 L HN 0.525 nan 8.230 nan 0.000 0.429 22 W N 2.548 123.958 121.300 0.184 0.000 2.261 22 W HA 0.251 4.911 4.660 0.001 0.000 0.323 22 W C 0.653 177.276 176.519 0.174 0.000 1.243 22 W CA -0.240 57.207 57.345 0.171 0.000 1.210 22 W CB 0.675 30.206 29.460 0.118 0.000 1.149 22 W HN 0.463 nan 8.180 nan 0.000 0.562 23 D N 0.136 120.797 120.400 0.434 0.000 2.487 23 D HA 0.293 4.933 4.640 0.001 0.000 0.262 23 D C 1.460 177.906 176.300 0.244 0.000 1.130 23 D CA -0.611 53.580 54.000 0.317 0.000 1.038 23 D CB 0.214 41.222 40.800 0.347 0.000 1.142 23 D HN 0.486 nan 8.370 nan 0.000 0.575 24 G N -1.267 107.632 108.800 0.164 0.000 2.516 24 G HA2 -0.254 3.707 3.960 0.001 0.000 0.221 24 G HA3 -0.254 3.707 3.960 0.001 0.000 0.221 24 G C 0.681 175.480 174.900 -0.168 0.000 1.107 24 G CA 0.703 45.791 45.100 -0.020 0.000 0.747 24 G HN 0.506 nan 8.290 nan 0.000 0.567 25 Y N -0.428 119.938 120.300 0.110 0.000 2.507 25 Y HA 0.387 4.937 4.550 0.000 0.000 0.254 25 Y C 1.819 177.791 175.900 0.119 0.000 1.171 25 Y CA -0.205 57.951 58.100 0.093 0.000 1.238 25 Y CB 0.619 39.127 38.460 0.081 0.000 1.148 25 Y HN 0.220 nan 8.280 nan 0.000 0.525 26 G N 0.425 109.392 108.800 0.278 0.000 2.137 26 G HA2 -0.246 3.714 3.960 0.001 0.000 0.237 26 G HA3 -0.246 3.714 3.960 0.001 0.000 0.237 26 G C -0.380 174.796 174.900 0.459 0.000 1.002 26 G CA 0.122 45.428 45.100 0.343 0.000 0.702 26 G HN 0.100 nan 8.290 nan 0.000 0.515 27 V N 2.920 123.033 119.914 0.331 0.000 2.368 27 V HA 0.412 4.532 4.120 0.001 0.000 0.266 27 V C -1.220 174.794 176.094 -0.133 0.000 1.045 27 V CA -1.322 61.032 62.300 0.090 0.000 0.899 27 V CB 1.381 33.208 31.823 0.006 0.000 1.006 27 V HN 0.294 nan 8.190 nan 0.000 0.470 28 P HA 0.212 nan 4.420 nan 0.000 0.281 28 P C -0.768 176.126 177.300 -0.677 0.000 1.252 28 P CA -0.184 62.393 63.100 -0.873 0.000 0.778 28 P CB 0.657 31.643 31.700 -1.190 0.000 0.895 29 H N 3.851 122.708 119.070 -0.356 0.000 2.683 29 H HA 0.301 4.857 4.556 0.001 0.000 0.270 29 H C 0.152 175.289 175.328 -0.318 0.000 1.201 29 H CA -0.621 55.260 56.048 -0.279 0.000 1.277 29 H CB 0.195 29.910 29.762 -0.079 0.000 1.400 29 H HN 0.296 nan 8.280 nan 0.000 0.504 30 I N 3.326 123.708 120.570 -0.313 0.000 2.471 30 I HA 0.003 4.173 4.170 0.001 0.000 0.286 30 I C -0.221 175.717 176.117 -0.298 0.000 1.079 30 I CA 0.137 61.308 61.300 -0.215 0.000 1.398 30 I CB -0.018 37.878 38.000 -0.173 0.000 1.403 30 I HN 0.302 nan 8.210 nan 0.000 0.530 31 Y N 4.589 124.893 120.300 0.008 0.000 2.328 31 Y HA 0.693 5.244 4.550 0.001 0.000 0.333 31 Y C 0.621 176.558 175.900 0.062 0.000 0.958 31 Y CA -0.794 57.339 58.100 0.055 0.000 1.167 31 Y CB 1.971 40.486 38.460 0.092 0.000 1.151 31 Y HN 0.627 nan 8.280 nan 0.000 0.470 32 G N 0.563 109.474 108.800 0.184 0.000 2.482 32 G HA2 0.449 4.409 3.960 0.001 0.000 0.317 32 G HA3 0.449 4.409 3.960 0.001 0.000 0.317 32 G C 0.408 175.381 174.900 0.122 0.000 1.241 32 G CA -0.888 44.299 45.100 0.146 0.000 0.967 32 G HN 0.650 nan 8.290 nan 0.000 0.482 33 V N -1.497 118.471 119.914 0.090 0.000 3.305 33 V HA 0.228 4.348 4.120 0.001 0.000 0.269 33 V C 0.335 176.462 176.094 0.054 0.000 1.157 33 V CA 1.241 63.575 62.300 0.057 0.000 1.157 33 V CB -1.658 30.185 31.823 0.034 0.000 0.772 33 V HN 0.785 nan 8.190 nan 0.000 0.498 34 D N -3.289 117.156 120.400 0.076 0.000 2.692 34 D HA 0.630 5.271 4.640 0.001 0.000 0.290 34 D C 0.725 177.098 176.300 0.123 0.000 1.281 34 D CA -0.059 53.988 54.000 0.079 0.000 0.804 34 D CB 1.093 41.927 40.800 0.055 0.000 1.331 34 D HN 0.086 nan 8.370 nan 0.000 0.432 35 A N -0.223 122.676 122.820 0.132 0.000 1.859 35 A HA -0.025 4.295 4.320 0.001 0.000 0.217 35 A C -0.581 177.177 177.584 0.289 0.000 1.198 35 A CA 2.340 54.508 52.037 0.218 0.000 0.629 35 A CB -2.003 17.082 19.000 0.143 0.000 0.830 35 A HN 0.641 nan 8.150 nan 0.000 0.446 36 P HA -0.104 nan 4.420 nan 0.000 0.216 36 P C 1.690 179.142 177.300 0.254 0.000 1.150 36 P CA 1.792 64.975 63.100 0.138 0.000 0.843 36 P CB -0.125 31.603 31.700 0.048 0.000 0.787 37 S N -0.396 115.422 115.700 0.196 0.000 2.356 37 S HA -0.152 4.318 4.470 0.001 0.000 0.223 37 S C 2.081 176.853 174.600 0.286 0.000 1.032 37 S CA 1.448 59.766 58.200 0.197 0.000 1.005 37 S CB -1.123 62.151 63.200 0.123 0.000 0.867 37 S HN 0.155 nan 8.310 nan 0.000 0.449 38 A N 0.525 123.504 122.820 0.265 0.000 1.972 38 A HA -0.007 4.314 4.320 0.001 0.000 0.219 38 A C 1.796 179.523 177.584 0.239 0.000 1.169 38 A CA 1.220 53.372 52.037 0.191 0.000 0.635 38 A CB -0.751 18.311 19.000 0.103 0.000 0.810 38 A HN 0.466 nan 8.150 nan 0.000 0.446 39 F N -2.156 117.936 119.950 0.236 0.000 2.325 39 F HA -0.029 4.498 4.527 0.001 0.000 0.299 39 F C 2.081 178.141 175.800 0.433 0.000 1.090 39 F CA 1.095 59.313 58.000 0.364 0.000 1.392 39 F CB -0.596 38.571 39.000 0.277 0.000 1.053 39 F HN 0.441 nan 8.300 nan 0.000 0.521 40 Y N 0.505 121.038 120.300 0.389 0.000 2.200 40 Y HA -0.032 4.518 4.550 0.001 0.000 0.290 40 Y C 2.465 178.513 175.900 0.246 0.000 1.137 40 Y CA 1.512 59.775 58.100 0.272 0.000 1.163 40 Y CB -0.886 37.695 38.460 0.202 0.000 0.988 40 Y HN -0.006 nan 8.280 nan 0.000 0.518 41 G N -0.870 108.104 108.800 0.289 0.000 2.418 41 G HA2 -0.343 3.618 3.960 0.001 0.000 0.217 41 G HA3 -0.343 3.618 3.960 0.001 0.000 0.217 41 G C 1.742 176.749 174.900 0.177 0.000 1.158 41 G CA 0.962 46.150 45.100 0.147 0.000 0.771 41 G HN 0.627 nan 8.290 nan 0.000 0.545 42 Y N 1.413 121.744 120.300 0.052 0.000 2.165 42 Y HA -0.132 4.418 4.550 0.001 0.000 0.286 42 Y C 2.921 178.829 175.900 0.013 0.000 1.155 42 Y CA 0.857 58.995 58.100 0.063 0.000 1.164 42 Y CB -0.106 38.430 38.460 0.126 0.000 0.978 42 Y HN 0.241 nan 8.280 nan 0.000 0.513 43 G N 0.284 109.016 108.800 -0.114 0.000 2.418 43 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 43 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 43 G C 1.404 176.062 174.900 -0.403 0.000 1.158 43 G CA 0.686 45.306 45.100 -0.799 0.000 0.771 43 G HN 0.672 nan 8.290 nan 0.000 0.545 44 W N 1.920 122.990 121.300 -0.384 0.000 2.355 44 W HA -0.038 4.622 4.660 0.001 0.000 0.309 44 W C 2.503 178.898 176.519 -0.206 0.000 1.206 44 W CA 2.075 59.262 57.345 -0.263 0.000 1.284 44 W CB -0.675 28.662 29.460 -0.206 0.000 1.145 44 W HN 0.318 nan 8.180 nan 0.000 0.502 45 A N 0.928 123.904 122.820 0.260 0.000 1.883 45 A HA -0.291 4.030 4.320 0.001 0.000 0.217 45 A C 1.991 179.599 177.584 0.041 0.000 1.186 45 A CA 2.159 54.338 52.037 0.237 0.000 0.624 45 A CB -1.152 17.889 19.000 0.069 0.000 0.822 45 A HN 0.547 nan 8.150 nan 0.000 0.444 46 Q N -0.969 118.774 119.800 -0.095 0.000 2.167 46 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 46 Q C 2.396 178.256 176.000 -0.233 0.000 0.970 46 Q CA 1.088 56.818 55.803 -0.123 0.000 0.855 46 Q CB -0.325 28.294 28.738 -0.199 0.000 0.911 46 Q HN 0.714 nan 8.270 nan 0.000 0.438 47 A N 1.286 123.855 122.820 -0.419 0.000 1.873 47 A HA -0.218 4.102 4.320 0.001 0.000 0.215 47 A C 2.022 179.123 177.584 -0.805 0.000 1.186 47 A CA 1.597 53.309 52.037 -0.542 0.000 0.616 47 A CB -0.439 18.220 19.000 -0.567 0.000 0.823 47 A HN 0.199 nan 8.150 nan 0.000 0.442 48 R N 0.633 120.392 120.500 -1.234 0.000 2.083 48 R HA -0.092 4.248 4.340 0.001 0.000 0.237 48 R C 2.010 178.035 176.300 -0.458 0.000 1.137 48 R CA 2.713 58.130 56.100 -1.139 0.000 0.951 48 R CB -0.904 28.970 30.300 -0.709 0.000 0.851 48 R HN 0.395 nan 8.270 nan 0.000 0.434 49 S N -0.702 114.826 115.700 -0.286 0.000 2.425 49 S HA 0.043 4.514 4.470 0.001 0.000 0.225 49 S C 0.623 174.861 174.600 -0.604 0.000 1.024 49 S CA 0.805 58.809 58.200 -0.326 0.000 0.951 49 S CB 0.011 63.131 63.200 -0.134 0.000 0.796 49 S HN 0.514 nan 8.310 nan 0.000 0.498 50 H N -0.833 118.153 119.070 -0.141 0.000 3.124 50 H HA 0.260 4.816 4.556 0.001 0.000 0.250 50 H C 1.801 177.031 175.328 -0.164 0.000 1.184 50 H CA 0.260 56.234 56.048 -0.124 0.000 1.013 50 H CB -0.081 29.624 29.762 -0.095 0.000 1.891 50 H HN 0.374 nan 8.280 nan 0.000 0.687 51 G N 1.620 110.339 108.800 -0.135 0.000 2.606 51 G HA2 -0.355 3.606 3.960 0.001 0.000 0.221 51 G HA3 -0.355 3.606 3.960 0.001 0.000 0.221 51 G C 1.316 176.143 174.900 -0.121 0.000 1.152 51 G CA 1.543 46.549 45.100 -0.156 0.000 0.765 51 G HN 0.284 nan 8.290 nan 0.000 0.595 52 D N 0.762 121.107 120.400 -0.091 0.000 2.087 52 D HA -0.097 4.544 4.640 0.001 0.000 0.192 52 D C 2.461 178.695 176.300 -0.110 0.000 0.993 52 D CA 1.051 54.997 54.000 -0.090 0.000 0.828 52 D CB -0.406 40.347 40.800 -0.079 0.000 0.968 52 D HN 0.181 nan 8.370 nan 0.000 0.448 53 N N 0.464 119.110 118.700 -0.089 0.000 2.223 53 N HA -0.064 4.676 4.740 0.001 0.000 0.185 53 N C 2.097 177.523 175.510 -0.140 0.000 1.016 53 N CA 0.306 53.297 53.050 -0.099 0.000 0.863 53 N CB -0.154 38.304 38.487 -0.047 0.000 0.983 53 N HN 0.302 nan 8.380 nan 0.000 0.429 54 I N 0.873 121.331 120.570 -0.186 0.000 2.179 54 I HA -0.229 3.942 4.170 0.001 0.000 0.242 54 I C 2.026 177.896 176.117 -0.412 0.000 1.088 54 I CA 0.870 61.955 61.300 -0.359 0.000 1.357 54 I CB -0.207 37.540 38.000 -0.421 0.000 1.051 54 I HN 0.055 nan 8.210 nan 0.000 0.409 55 L N 0.162 121.234 121.223 -0.252 0.000 2.083 55 L HA -0.205 4.136 4.340 0.001 0.000 0.209 55 L C 2.750 179.675 176.870 0.091 0.000 1.083 55 L CA 1.217 56.002 54.840 -0.092 0.000 0.752 55 L CB -0.529 41.507 42.059 -0.039 0.000 0.899 55 L HN 0.211 nan 8.230 nan 0.000 0.433 56 R N 0.447 120.937 120.500 -0.018 0.000 2.075 56 R HA -0.136 4.204 4.340 0.001 0.000 0.232 56 R C 2.318 178.689 176.300 0.119 0.000 1.126 56 R CA 1.273 57.312 56.100 -0.101 0.000 0.963 56 R CB -0.146 29.902 30.300 -0.420 0.000 0.858 56 R HN 0.267 nan 8.270 nan 0.000 0.435 57 L N -0.572 120.686 121.223 0.058 0.000 2.056 57 L HA -0.185 4.156 4.340 0.001 0.000 0.207 57 L C 2.238 179.286 176.870 0.297 0.000 1.078 57 L CA 0.996 55.915 54.840 0.131 0.000 0.749 57 L CB -0.555 41.460 42.059 -0.075 0.000 0.901 57 L HN 0.235 nan 8.230 nan 0.000 0.433 58 Y N 0.646 120.970 120.300 0.040 0.000 2.224 58 Y HA -0.155 4.396 4.550 0.001 0.000 0.289 58 Y C 2.549 178.575 175.900 0.211 0.000 1.146 58 Y CA 0.904 59.072 58.100 0.114 0.000 1.182 58 Y CB -1.353 37.164 38.460 0.094 0.000 0.983 58 Y HN 0.111 nan 8.280 nan 0.000 0.524 59 G N -0.388 108.714 108.800 0.503 0.000 2.440 59 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 59 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 59 G C 1.570 176.679 174.900 0.349 0.000 1.154 59 G CA 0.953 46.377 45.100 0.539 0.000 0.767 59 G HN 0.430 nan 8.290 nan 0.000 0.552 60 E N 0.581 121.042 120.200 0.435 0.000 2.106 60 E HA 0.004 4.354 4.350 0.001 0.000 0.192 60 E C 2.901 179.620 176.600 0.198 0.000 0.984 60 E CA 0.599 57.193 56.400 0.323 0.000 0.806 60 E CB -0.178 29.751 29.700 0.382 0.000 0.750 60 E HN 0.410 nan 8.360 nan 0.000 0.458 61 A N 1.539 124.493 122.820 0.223 0.000 2.024 61 A HA -0.182 4.138 4.320 0.001 0.000 0.220 61 A C 1.984 179.601 177.584 0.056 0.000 1.164 61 A CA 1.117 53.245 52.037 0.151 0.000 0.643 61 A CB -0.365 18.749 19.000 0.190 0.000 0.806 61 A HN 0.083 nan 8.150 nan 0.000 0.451 62 R N -1.520 119.008 120.500 0.046 0.000 2.276 62 R HA 0.133 4.474 4.340 0.001 0.000 0.203 62 R C 1.245 177.500 176.300 -0.075 0.000 1.017 62 R CA 0.543 56.630 56.100 -0.022 0.000 1.010 62 R CB -0.174 30.111 30.300 -0.025 0.000 0.900 62 R HN 0.714 nan 8.270 nan 0.000 0.469 63 G N 1.383 110.146 108.800 -0.061 0.000 2.149 63 G HA2 -0.278 3.682 3.960 0.001 0.000 0.235 63 G HA3 -0.278 3.682 3.960 0.001 0.000 0.235 63 G C 0.358 175.161 174.900 -0.162 0.000 1.018 63 G CA 0.157 45.206 45.100 -0.083 0.000 0.728 63 G HN 0.331 nan 8.290 nan 0.000 0.508 64 K N -0.154 120.082 120.400 -0.274 0.000 2.478 64 K HA 0.309 4.629 4.320 0.001 0.000 0.205 64 K C 2.252 178.462 176.600 -0.651 0.000 1.033 64 K CA 0.211 56.148 56.287 -0.583 0.000 1.091 64 K CB 0.648 32.519 32.500 -1.048 0.000 0.844 64 K HN 0.272 nan 8.250 nan 0.000 0.507 65 G N 1.629 110.300 108.800 -0.215 0.000 2.440 65 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 65 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 65 G C 1.529 176.409 174.900 -0.033 0.000 1.154 65 G CA 1.135 46.246 45.100 0.018 0.000 0.767 65 G HN 0.335 nan 8.290 nan 0.000 0.552 66 A N 0.365 123.181 122.820 -0.006 0.000 1.969 66 A HA 0.041 4.362 4.320 0.001 0.000 0.218 66 A C 2.143 179.671 177.584 -0.093 0.000 1.169 66 A CA 1.913 53.965 52.037 0.024 0.000 0.635 66 A CB -0.346 18.674 19.000 0.033 0.000 0.810 66 A HN 0.492 nan 8.150 nan 0.000 0.445 67 E N -1.168 118.890 120.200 -0.237 0.000 2.072 67 E HA -0.168 4.183 4.350 0.001 0.000 0.190 67 E C 1.728 178.188 176.600 -0.232 0.000 0.982 67 E CA 1.080 57.333 56.400 -0.245 0.000 0.803 67 E CB -0.231 29.263 29.700 -0.343 0.000 0.755 67 E HN 0.823 nan 8.360 nan 0.000 0.453 68 Y N -1.699 118.236 120.300 -0.608 0.000 2.243 68 Y HA -0.116 4.434 4.550 0.001 0.000 0.293 68 Y C 1.288 176.562 175.900 -1.043 0.000 1.124 68 Y CA 0.017 57.481 58.100 -1.060 0.000 1.159 68 Y CB 0.245 37.482 38.460 -2.039 0.000 1.008 68 Y HN 0.229 nan 8.280 nan 0.000 0.527 69 W N 0.416 121.679 121.300 -0.062 0.000 2.467 69 W HA 0.474 5.135 4.660 0.001 0.000 0.369 69 W C 0.677 177.187 176.519 -0.014 0.000 0.938 69 W CA 0.275 57.523 57.345 -0.161 0.000 1.845 69 W CB -0.305 28.812 29.460 -0.572 0.000 1.167 69 W HN 0.188 nan 8.180 nan 0.000 0.558 70 G N 1.838 110.722 108.800 0.140 0.000 2.645 70 G HA2 -0.308 3.653 3.960 0.001 0.000 0.239 70 G HA3 -0.308 3.653 3.960 0.001 0.000 0.239 70 G C -1.406 173.636 174.900 0.237 0.000 1.331 70 G CA -0.194 45.005 45.100 0.166 0.000 0.890 70 G HN -0.077 nan 8.290 nan 0.000 0.572 71 P HA -0.090 nan 4.420 nan 0.000 0.217 71 P C 1.161 178.552 177.300 0.152 0.000 1.158 71 P CA 1.991 65.175 63.100 0.140 0.000 0.887 71 P CB -0.092 31.666 31.700 0.097 0.000 0.792 72 D N -2.916 117.596 120.400 0.187 0.000 2.392 72 D HA -0.097 4.544 4.640 0.001 0.000 0.228 72 D C 0.743 176.992 176.300 -0.084 0.000 1.003 72 D CA 0.996 55.019 54.000 0.039 0.000 0.917 72 D CB -0.290 40.497 40.800 -0.022 0.000 0.890 72 D HN 0.384 nan 8.370 nan 0.000 0.532 73 Y N -0.307 120.061 120.300 0.112 0.000 2.527 73 Y HA 0.161 4.712 4.550 0.001 0.000 0.247 73 Y C 1.966 177.927 175.900 0.102 0.000 1.138 73 Y CA -0.534 57.648 58.100 0.136 0.000 1.228 73 Y CB 0.382 38.990 38.460 0.247 0.000 1.252 73 Y HN -0.115 nan 8.280 nan 0.000 0.531 74 E N 0.802 121.122 120.200 0.201 0.000 2.110 74 E HA -0.248 4.103 4.350 0.001 0.000 0.193 74 E C 1.581 178.241 176.600 0.101 0.000 0.988 74 E CA 1.562 58.037 56.400 0.125 0.000 0.804 74 E CB 0.158 29.912 29.700 0.090 0.000 0.745 74 E HN 0.561 nan 8.360 nan 0.000 0.458 75 Q N -0.373 119.476 119.800 0.080 0.000 2.030 75 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 75 Q C 2.282 178.352 176.000 0.117 0.000 0.986 75 Q CA 2.200 58.044 55.803 0.068 0.000 0.843 75 Q CB -0.130 28.616 28.738 0.014 0.000 0.904 75 Q HN 0.292 nan 8.270 nan 0.000 0.420 76 T N 0.340 114.968 114.554 0.123 0.000 2.746 76 T HA -0.149 4.201 4.350 0.001 0.000 0.267 76 T C 1.954 176.776 174.700 0.204 0.000 1.039 76 T CA 1.677 63.890 62.100 0.189 0.000 1.142 76 T CB -0.489 68.488 68.868 0.181 0.000 0.866 76 T HN 0.326 nan 8.240 nan 0.000 0.444 77 T N 2.032 116.679 114.554 0.154 0.000 2.635 77 T HA -0.132 4.219 4.350 0.001 0.000 0.267 77 T C 2.173 176.912 174.700 0.064 0.000 1.040 77 T CA 1.386 63.539 62.100 0.089 0.000 1.156 77 T CB -0.650 68.252 68.868 0.057 0.000 0.863 77 T HN 0.167 nan 8.240 nan 0.000 0.430 78 V N 0.778 120.745 119.914 0.089 0.000 2.332 78 V HA -0.179 3.942 4.120 0.001 0.000 0.248 78 V C 2.026 178.185 176.094 0.109 0.000 1.055 78 V CA 1.647 63.993 62.300 0.077 0.000 1.038 78 V CB -0.776 31.102 31.823 0.092 0.000 0.651 78 V HN 0.679 nan 8.190 nan 0.000 0.450 79 W N 0.565 121.847 121.300 -0.030 0.000 2.335 79 W HA -0.185 4.475 4.660 0.001 0.000 0.311 79 W C 2.048 178.499 176.519 -0.113 0.000 1.213 79 W CA 1.662 58.983 57.345 -0.041 0.000 1.274 79 W CB -0.165 29.290 29.460 -0.008 0.000 1.148 79 W HN 0.245 nan 8.180 nan 0.000 0.498 80 L N 0.376 121.519 121.223 -0.133 0.000 2.217 80 L HA -0.201 4.139 4.340 0.001 0.000 0.211 80 L C 2.567 179.227 176.870 -0.350 0.000 1.107 80 L CA 0.605 55.229 54.840 -0.360 0.000 0.783 80 L CB -0.850 41.118 42.059 -0.150 0.000 0.919 80 L HN 0.018 nan 8.230 nan 0.000 0.442 81 L N -0.829 120.270 121.223 -0.208 0.000 2.068 81 L HA -0.121 4.220 4.340 0.001 0.000 0.204 81 L C 2.588 179.334 176.870 -0.206 0.000 1.076 81 L CA 1.254 55.988 54.840 -0.178 0.000 0.753 81 L CB -0.734 41.262 42.059 -0.104 0.000 0.910 81 L HN 0.195 nan 8.230 nan 0.000 0.439 82 T N -0.321 114.113 114.554 -0.200 0.000 2.849 82 T HA -0.129 4.222 4.350 0.001 0.000 0.270 82 T C 1.420 175.957 174.700 -0.272 0.000 1.066 82 T CA 1.093 63.081 62.100 -0.186 0.000 1.130 82 T CB -0.191 68.600 68.868 -0.128 0.000 0.864 82 T HN 0.271 nan 8.240 nan 0.000 0.481 83 N N 0.427 118.851 118.700 -0.460 0.000 2.268 83 N HA 0.150 4.890 4.740 0.001 0.000 0.204 83 N C 1.201 176.439 175.510 -0.454 0.000 1.124 83 N CA 0.305 53.033 53.050 -0.537 0.000 0.838 83 N CB 0.367 38.231 38.487 -1.038 0.000 0.994 83 N HN 0.470 nan 8.380 nan 0.000 0.489 84 G N 1.170 109.767 108.800 -0.338 0.000 2.422 84 G HA2 -0.281 3.679 3.960 0.001 0.000 0.301 84 G HA3 -0.281 3.679 3.960 0.001 0.000 0.301 84 G C 1.162 175.899 174.900 -0.271 0.000 0.981 84 G CA 0.614 45.563 45.100 -0.250 0.000 0.994 84 G HN 0.213 nan 8.290 nan 0.000 0.514 85 V N 1.423 121.113 119.914 -0.374 0.000 2.261 85 V HA -0.150 3.970 4.120 0.001 0.000 0.246 85 V C 1.172 177.174 176.094 -0.153 0.000 1.047 85 V CA 2.530 64.660 62.300 -0.284 0.000 1.015 85 V CB -0.853 30.702 31.823 -0.446 0.000 0.642 85 V HN 0.515 nan 8.190 nan 0.000 0.446 86 P HA -0.229 nan 4.420 nan 0.000 0.216 86 P C 1.534 178.773 177.300 -0.102 0.000 1.150 86 P CA 1.909 64.948 63.100 -0.100 0.000 0.843 86 P CB 0.136 31.780 31.700 -0.093 0.000 0.787 87 E N 0.077 120.207 120.200 -0.118 0.000 2.076 87 E HA -0.154 4.197 4.350 0.001 0.000 0.190 87 E C 2.455 178.977 176.600 -0.130 0.000 0.979 87 E CA 0.420 56.761 56.400 -0.099 0.000 0.807 87 E CB -0.253 29.393 29.700 -0.089 0.000 0.761 87 E HN -0.040 nan 8.360 nan 0.000 0.454 88 R N 0.029 120.400 120.500 -0.215 0.000 2.152 88 R HA -0.108 4.233 4.340 0.001 0.000 0.232 88 R C 2.050 178.065 176.300 -0.474 0.000 1.117 88 R CA 1.116 56.992 56.100 -0.373 0.000 0.981 88 R CB -0.194 29.775 30.300 -0.552 0.000 0.870 88 R HN 0.221 nan 8.270 nan 0.000 0.451 89 A N 0.488 123.119 122.820 -0.315 0.000 1.930 89 A HA -0.149 4.171 4.320 0.001 0.000 0.217 89 A C 1.963 179.567 177.584 0.033 0.000 1.175 89 A CA 0.965 52.909 52.037 -0.154 0.000 0.627 89 A CB -0.262 18.702 19.000 -0.060 0.000 0.815 89 A HN 0.319 nan 8.150 nan 0.000 0.443 90 Q N -0.296 119.513 119.800 0.014 0.000 2.119 90 Q HA -0.199 4.142 4.340 0.001 0.000 0.201 90 Q C 2.133 178.231 176.000 0.164 0.000 0.972 90 Q CA 1.789 57.651 55.803 0.098 0.000 0.847 90 Q CB -0.430 28.334 28.738 0.044 0.000 0.903 90 Q HN 0.831 nan 8.270 nan 0.000 0.433 91 Q N -0.821 119.035 119.800 0.094 0.000 2.020 91 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 91 Q C 1.872 178.030 176.000 0.263 0.000 0.982 91 Q CA 1.360 57.245 55.803 0.137 0.000 0.838 91 Q CB -0.159 28.633 28.738 0.091 0.000 0.899 91 Q HN 0.370 nan 8.270 nan 0.000 0.423 92 W N -0.341 120.963 121.300 0.006 0.000 2.338 92 W HA -0.224 4.437 4.660 0.001 0.000 0.304 92 W C 2.179 178.728 176.519 0.051 0.000 1.212 92 W CA 0.883 58.229 57.345 0.001 0.000 1.264 92 W CB -1.220 28.220 29.460 -0.033 0.000 1.142 92 W HN 0.283 nan 8.180 nan 0.000 0.512 93 Y N 0.999 121.439 120.300 0.232 0.000 2.128 93 Y HA -0.207 4.344 4.550 0.001 0.000 0.284 93 Y C 2.408 178.374 175.900 0.111 0.000 1.154 93 Y CA 2.672 60.862 58.100 0.151 0.000 1.149 93 Y CB -0.991 37.533 38.460 0.108 0.000 0.976 93 Y HN -0.114 nan 8.280 nan 0.000 0.505 94 A N 0.116 122.933 122.820 -0.004 0.000 1.972 94 A HA -0.213 4.107 4.320 0.001 0.000 0.219 94 A C 1.975 179.502 177.584 -0.094 0.000 1.169 94 A CA 1.753 53.733 52.037 -0.095 0.000 0.635 94 A CB -0.648 18.379 19.000 0.044 0.000 0.810 94 A HN 0.715 nan 8.150 nan 0.000 0.446 95 Q N -0.112 119.673 119.800 -0.025 0.000 2.444 95 Q HA 0.028 4.368 4.340 0.001 0.000 0.206 95 Q C 0.166 176.121 176.000 -0.076 0.000 0.948 95 Q CA -0.032 55.748 55.803 -0.038 0.000 0.946 95 Q CB 0.065 28.797 28.738 -0.010 0.000 1.027 95 Q HN 0.595 nan 8.270 nan 0.000 0.513 96 Q N 1.140 120.882 119.800 -0.097 0.000 2.535 96 Q HA 0.076 4.416 4.340 0.001 0.000 0.228 96 Q C 0.340 176.301 176.000 -0.064 0.000 1.062 96 Q CA 0.167 55.931 55.803 -0.066 0.000 0.967 96 Q CB 0.677 29.395 28.738 -0.033 0.000 1.273 96 Q HN 0.219 nan 8.270 nan 0.000 0.554 97 S N -0.328 115.361 115.700 -0.018 0.000 2.601 97 S HA 0.242 4.712 4.470 0.001 0.000 0.271 97 S C -1.899 172.696 174.600 -0.008 0.000 1.305 97 S CA -1.161 57.029 58.200 -0.017 0.000 1.022 97 S CB 1.113 64.310 63.200 -0.005 0.000 0.940 97 S HN 0.238 nan 8.310 nan 0.000 0.525 98 P HA -0.130 nan 4.420 nan 0.000 0.216 98 P C 0.930 178.219 177.300 -0.018 0.000 1.153 98 P CA 1.304 64.386 63.100 -0.029 0.000 0.858 98 P CB 0.020 31.706 31.700 -0.023 0.000 0.789 99 D N -1.483 118.919 120.400 0.004 0.000 2.087 99 D HA -0.170 4.471 4.640 0.001 0.000 0.192 99 D C 1.786 178.078 176.300 -0.014 0.000 0.993 99 D CA 1.203 55.205 54.000 0.004 0.000 0.828 99 D CB -0.884 39.936 40.800 0.034 0.000 0.968 99 D HN 0.098 nan 8.370 nan 0.000 0.448 100 F N 1.527 121.410 119.950 -0.111 0.000 2.216 100 F HA -0.088 4.439 4.527 0.001 0.000 0.300 100 F C 2.454 178.176 175.800 -0.131 0.000 1.085 100 F CA 0.988 58.902 58.000 -0.143 0.000 1.326 100 F CB -0.022 38.917 39.000 -0.101 0.000 1.027 100 F HN -0.200 nan 8.300 nan 0.000 0.497 101 R N 0.046 120.516 120.500 -0.049 0.000 2.115 101 R HA -0.103 4.237 4.340 0.001 0.000 0.230 101 R C 2.288 178.535 176.300 -0.089 0.000 1.111 101 R CA 1.138 57.184 56.100 -0.090 0.000 0.976 101 R CB -0.425 29.776 30.300 -0.165 0.000 0.870 101 R HN 0.288 nan 8.270 nan 0.000 0.445 102 A N 1.182 123.932 122.820 -0.118 0.000 1.898 102 A HA -0.158 4.163 4.320 0.001 0.000 0.216 102 A C 1.712 179.189 177.584 -0.178 0.000 1.181 102 A CA 1.478 53.460 52.037 -0.092 0.000 0.620 102 A CB -0.504 18.450 19.000 -0.078 0.000 0.819 102 A HN 0.392 nan 8.150 nan 0.000 0.442 103 N N 0.357 118.794 118.700 -0.440 0.000 2.084 103 N HA -0.101 4.640 4.740 0.001 0.000 0.190 103 N C 1.727 176.934 175.510 -0.504 0.000 1.030 103 N CA 1.438 54.001 53.050 -0.813 0.000 0.849 103 N CB -0.556 36.850 38.487 -1.802 0.000 1.012 103 N HN 0.495 nan 8.380 nan 0.000 0.423 104 L N 1.219 122.167 121.223 -0.458 0.000 2.042 104 L HA -0.188 4.152 4.340 0.001 0.000 0.210 104 L C 1.735 178.703 176.870 0.163 0.000 1.076 104 L CA 1.173 55.965 54.840 -0.080 0.000 0.749 104 L CB -0.444 41.620 42.059 0.009 0.000 0.893 104 L HN 0.080 nan 8.230 nan 0.000 0.432 105 D N 0.166 120.648 120.400 0.136 0.000 2.144 105 D HA -0.163 4.478 4.640 0.001 0.000 0.199 105 D C 2.221 178.652 176.300 0.218 0.000 0.984 105 D CA 1.524 55.633 54.000 0.183 0.000 0.834 105 D CB -0.009 40.886 40.800 0.158 0.000 0.955 105 D HN 0.343 nan 8.370 nan 0.000 0.465 106 A N 0.611 123.560 122.820 0.215 0.000 1.902 106 A HA -0.176 4.145 4.320 0.001 0.000 0.217 106 A C 2.104 179.958 177.584 0.450 0.000 1.181 106 A CA 0.955 53.188 52.037 0.328 0.000 0.623 106 A CB -1.006 18.173 19.000 0.299 0.000 0.818 106 A HN 0.217 nan 8.150 nan 0.000 0.443 107 F N 1.034 121.161 119.950 0.295 0.000 2.095 107 F HA -0.155 4.372 4.527 0.001 0.000 0.298 107 F C 2.555 178.480 175.800 0.209 0.000 1.104 107 F CA 1.453 59.623 58.000 0.284 0.000 1.232 107 F CB -0.476 38.710 39.000 0.310 0.000 0.987 107 F HN 0.248 nan 8.300 nan 0.000 0.475 108 A N 0.204 123.224 122.820 0.333 0.000 1.902 108 A HA -0.054 4.267 4.320 0.001 0.000 0.217 108 A C 2.394 180.053 177.584 0.126 0.000 1.181 108 A CA 1.745 53.904 52.037 0.202 0.000 0.623 108 A CB -1.571 17.566 19.000 0.229 0.000 0.818 108 A HN 0.515 nan 8.150 nan 0.000 0.443 109 A N -0.400 122.545 122.820 0.210 0.000 1.902 109 A HA 0.099 4.419 4.320 0.001 0.000 0.217 109 A C 2.410 180.144 177.584 0.251 0.000 1.181 109 A CA 1.970 54.173 52.037 0.276 0.000 0.623 109 A CB -1.399 17.830 19.000 0.381 0.000 0.818 109 A HN 0.727 nan 8.150 nan 0.000 0.443 110 G N 0.085 108.916 108.800 0.051 0.000 2.446 110 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 110 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 110 G C 1.535 176.308 174.900 -0.212 0.000 1.168 110 G CA 1.155 45.972 45.100 -0.472 0.000 0.771 110 G HN 0.481 nan 8.290 nan 0.000 0.551 111 I N 1.031 121.461 120.570 -0.234 0.000 2.226 111 I HA -0.200 3.971 4.170 0.001 0.000 0.245 111 I C 2.583 178.647 176.117 -0.087 0.000 1.100 111 I CA 0.939 62.107 61.300 -0.219 0.000 1.374 111 I CB -0.246 37.608 38.000 -0.244 0.000 1.057 111 I HN 0.107 nan 8.210 nan 0.000 0.413 112 N N 1.230 119.924 118.700 -0.010 0.000 2.084 112 N HA -0.156 4.584 4.740 0.001 0.000 0.190 112 N C 1.958 177.495 175.510 0.044 0.000 1.030 112 N CA 1.715 54.783 53.050 0.031 0.000 0.849 112 N CB -0.484 38.050 38.487 0.079 0.000 1.012 112 N HN 0.356 nan 8.380 nan 0.000 0.423 113 A N 0.776 123.674 122.820 0.130 0.000 1.892 113 A HA -0.228 4.092 4.320 0.001 0.000 0.218 113 A C 2.192 179.808 177.584 0.052 0.000 1.188 113 A CA 1.456 53.635 52.037 0.237 0.000 0.631 113 A CB -1.185 18.132 19.000 0.529 0.000 0.822 113 A HN 0.443 nan 8.150 nan 0.000 0.447 114 Y N 0.604 120.667 120.300 -0.394 0.000 2.165 114 Y HA -0.135 4.415 4.550 0.001 0.000 0.286 114 Y C 2.616 178.206 175.900 -0.516 0.000 1.155 114 Y CA 1.501 58.973 58.100 -1.046 0.000 1.164 114 Y CB -0.517 37.183 38.460 -1.268 0.000 0.978 114 Y HN 0.304 nan 8.280 nan 0.000 0.513 115 A N -0.345 122.306 122.820 -0.283 0.000 1.969 115 A HA -0.212 4.109 4.320 0.001 0.000 0.218 115 A C 2.096 179.548 177.584 -0.221 0.000 1.169 115 A CA 1.704 53.599 52.037 -0.238 0.000 0.635 115 A CB -0.709 18.236 19.000 -0.091 0.000 0.810 115 A HN 0.554 nan 8.150 nan 0.000 0.445 116 Q N -0.552 119.160 119.800 -0.147 0.000 2.123 116 Q HA -0.156 4.184 4.340 0.001 0.000 0.199 116 Q C 2.035 177.977 176.000 -0.098 0.000 0.966 116 Q CA 2.106 57.863 55.803 -0.076 0.000 0.845 116 Q CB -0.271 28.472 28.738 0.008 0.000 0.907 116 Q HN 0.660 nan 8.270 nan 0.000 0.439 117 Q N -0.346 119.368 119.800 -0.144 0.000 2.424 117 Q HA 0.110 4.451 4.340 0.001 0.000 0.204 117 Q C -0.414 175.445 176.000 -0.236 0.000 0.933 117 Q CA 0.657 56.396 55.803 -0.107 0.000 0.929 117 Q CB 0.520 29.298 28.738 0.068 0.000 1.037 117 Q HN 0.264 nan 8.270 nan 0.000 0.511 118 N N 0.522 118.962 118.700 -0.433 0.000 2.664 118 N HA 0.149 4.889 4.740 0.001 0.000 0.287 118 N C -2.420 172.886 175.510 -0.340 0.000 1.869 118 N CA -0.759 52.020 53.050 -0.452 0.000 0.832 118 N CB 1.501 39.499 38.487 -0.816 0.000 1.293 118 N HN 0.206 nan 8.380 nan 0.000 0.498 119 P HA -0.157 nan 4.420 nan 0.000 0.221 119 P C 0.829 178.061 177.300 -0.114 0.000 1.145 119 P CA 1.295 64.309 63.100 -0.144 0.000 0.795 119 P CB 0.272 31.911 31.700 -0.101 0.000 0.775 120 D N -0.173 120.160 120.400 -0.112 0.000 2.269 120 D HA -0.147 4.494 4.640 0.001 0.000 0.208 120 D C 0.957 177.212 176.300 -0.075 0.000 0.963 120 D CA 0.762 54.713 54.000 -0.082 0.000 0.864 120 D CB -0.891 39.866 40.800 -0.073 0.000 0.936 120 D HN 0.132 nan 8.370 nan 0.000 0.505 121 D N 0.187 120.532 120.400 -0.092 0.000 2.328 121 D HA 0.077 4.717 4.640 0.001 0.000 0.226 121 D C 0.242 176.524 176.300 -0.030 0.000 1.066 121 D CA 0.008 53.979 54.000 -0.048 0.000 0.861 121 D CB 0.730 41.528 40.800 -0.003 0.000 0.912 121 D HN 0.267 nan 8.370 nan 0.000 0.521 122 I N 0.909 121.450 120.570 -0.049 0.000 2.362 122 I HA 0.066 4.236 4.170 0.001 0.000 0.289 122 I C 0.681 176.774 176.117 -0.040 0.000 0.994 122 I CA -0.733 60.542 61.300 -0.041 0.000 1.158 122 I CB 1.411 39.382 38.000 -0.049 0.000 1.315 122 I HN -0.267 nan 8.210 nan 0.000 0.451 123 S N 8.072 123.748 115.700 -0.039 0.000 2.546 123 S HA 0.090 4.560 4.470 0.001 0.000 0.290 123 S C -1.255 173.332 174.600 -0.021 0.000 1.290 123 S CA -0.586 57.593 58.200 -0.034 0.000 1.069 123 S CB 0.663 63.836 63.200 -0.044 0.000 0.846 123 S HN 0.390 nan 8.310 nan 0.000 0.495 124 P HA -0.170 nan 4.420 nan 0.000 0.217 124 P C 1.155 178.465 177.300 0.016 0.000 1.162 124 P CA 1.356 64.452 63.100 -0.007 0.000 0.901 124 P CB 0.080 31.777 31.700 -0.005 0.000 0.793 125 E N -0.639 119.587 120.200 0.044 0.000 2.273 125 E HA -0.141 4.210 4.350 0.001 0.000 0.198 125 E C 1.233 177.984 176.600 0.252 0.000 1.002 125 E CA 1.091 57.572 56.400 0.135 0.000 0.828 125 E CB -0.207 29.564 29.700 0.118 0.000 0.747 125 E HN 0.163 nan 8.360 nan 0.000 0.491 126 V N -3.300 116.689 119.914 0.126 0.000 3.427 126 V HA 0.256 4.376 4.120 0.001 0.000 0.305 126 V C 1.426 177.537 176.094 0.028 0.000 1.412 126 V CA -0.111 62.282 62.300 0.156 0.000 1.086 126 V CB 0.164 32.030 31.823 0.071 0.000 0.964 126 V HN 0.044 nan 8.190 nan 0.000 0.439 127 R N 1.766 122.257 120.500 -0.015 0.000 2.148 127 R HA -0.106 4.234 4.340 0.001 0.000 0.227 127 R C 2.306 178.547 176.300 -0.098 0.000 1.103 127 R CA 1.710 57.779 56.100 -0.051 0.000 0.983 127 R CB -0.224 30.048 30.300 -0.047 0.000 0.874 127 R HN 0.868 nan 8.270 nan 0.000 0.451 128 Q N 0.387 120.083 119.800 -0.173 0.000 2.369 128 Q HA -0.041 4.299 4.340 0.001 0.000 0.206 128 Q C 1.589 177.357 176.000 -0.386 0.000 0.963 128 Q CA 1.060 56.683 55.803 -0.299 0.000 0.894 128 Q CB 0.043 28.513 28.738 -0.445 0.000 0.965 128 Q HN 0.136 nan 8.270 nan 0.000 0.475 129 V N 1.494 121.224 119.914 -0.306 0.000 2.453 129 V HA -0.106 4.014 4.120 0.001 0.000 0.247 129 V C 1.553 177.633 176.094 -0.025 0.000 1.048 129 V CA 0.802 63.008 62.300 -0.156 0.000 1.049 129 V CB -0.443 31.411 31.823 0.051 0.000 0.672 129 V HN 0.288 nan 8.190 nan 0.000 0.457 130 L N 2.285 123.490 121.223 -0.030 0.000 2.483 130 L HA 0.158 4.499 4.340 0.001 0.000 0.276 130 L C -1.605 175.264 176.870 -0.002 0.000 1.213 130 L CA -0.904 53.935 54.840 -0.001 0.000 0.843 130 L CB -0.190 41.860 42.059 -0.016 0.000 1.107 130 L HN 0.199 nan 8.230 nan 0.000 0.487 131 P HA 0.294 nan 4.420 nan 0.000 0.282 131 P C -0.985 176.356 177.300 0.068 0.000 1.259 131 P CA -0.461 62.664 63.100 0.041 0.000 0.826 131 P CB 1.747 33.471 31.700 0.040 0.000 1.064 132 V N -1.138 118.835 119.914 0.097 0.000 2.973 132 V HA 0.830 4.950 4.120 0.001 0.000 0.314 132 V C 0.108 176.264 176.094 0.102 0.000 1.066 132 V CA -0.647 61.739 62.300 0.144 0.000 1.021 132 V CB 1.012 33.002 31.823 0.277 0.000 1.076 132 V HN 0.838 nan 8.190 nan 0.000 0.462 133 S N 0.594 116.330 115.700 0.060 0.000 2.632 133 S HA 0.670 5.140 4.470 0.001 0.000 0.289 133 S C 1.001 175.562 174.600 -0.064 0.000 1.115 133 S CA -0.122 58.066 58.200 -0.019 0.000 0.889 133 S CB 1.197 64.329 63.200 -0.112 0.000 1.116 133 S HN 1.618 nan 8.310 nan 0.000 0.486 134 G N 0.880 109.613 108.800 -0.112 0.000 2.507 134 G HA2 -0.116 3.844 3.960 0.001 0.000 0.221 134 G HA3 -0.116 3.844 3.960 0.001 0.000 0.221 134 G C 1.453 176.231 174.900 -0.202 0.000 1.119 134 G CA 1.103 46.168 45.100 -0.058 0.000 0.751 134 G HN 1.264 nan 8.290 nan 0.000 0.574 135 A N 0.959 123.438 122.820 -0.569 0.000 1.933 135 A HA -0.062 4.258 4.320 0.001 0.000 0.218 135 A C 2.102 179.601 177.584 -0.143 0.000 1.175 135 A CA 2.015 53.850 52.037 -0.337 0.000 0.628 135 A CB -0.365 18.412 19.000 -0.371 0.000 0.814 135 A HN 0.308 nan 8.150 nan 0.000 0.444 136 D N -0.116 120.176 120.400 -0.180 0.000 2.117 136 D HA -0.113 4.527 4.640 0.001 0.000 0.197 136 D C 2.097 178.105 176.300 -0.487 0.000 0.987 136 D CA 1.542 55.379 54.000 -0.273 0.000 0.829 136 D CB -0.388 40.270 40.800 -0.236 0.000 0.961 136 D HN 0.252 nan 8.370 nan 0.000 0.460 137 V N 0.914 120.638 119.914 -0.317 0.000 2.295 137 V HA -0.200 3.921 4.120 0.001 0.000 0.246 137 V C 2.714 178.824 176.094 0.027 0.000 1.049 137 V CA 1.020 63.231 62.300 -0.147 0.000 1.024 137 V CB -0.492 31.424 31.823 0.155 0.000 0.648 137 V HN 0.045 nan 8.190 nan 0.000 0.447 138 V N 0.246 120.219 119.914 0.098 0.000 2.295 138 V HA -0.243 3.878 4.120 0.001 0.000 0.246 138 V C 2.730 178.943 176.094 0.198 0.000 1.049 138 V CA 1.966 64.397 62.300 0.218 0.000 1.024 138 V CB -1.142 30.865 31.823 0.307 0.000 0.648 138 V HN 0.551 nan 8.190 nan 0.000 0.447 139 A N -0.159 122.718 122.820 0.095 0.000 1.873 139 A HA -0.351 3.969 4.320 0.001 0.000 0.218 139 A C 2.139 179.805 177.584 0.136 0.000 1.193 139 A CA 2.606 54.696 52.037 0.089 0.000 0.629 139 A CB -1.004 18.005 19.000 0.015 0.000 0.826 139 A HN 0.754 nan 8.150 nan 0.000 0.447 140 H N 0.096 119.174 119.070 0.013 0.000 2.319 140 H HA -0.042 4.515 4.556 0.001 0.000 0.299 140 H C 2.152 177.585 175.328 0.175 0.000 1.092 140 H CA 2.216 58.325 56.048 0.101 0.000 1.302 140 H CB -0.459 29.378 29.762 0.125 0.000 1.373 140 H HN 0.390 nan 8.280 nan 0.000 0.497 141 A N -0.159 122.685 122.820 0.040 0.000 1.883 141 A HA -0.264 4.056 4.320 0.001 0.000 0.217 141 A C 2.345 180.024 177.584 0.158 0.000 1.186 141 A CA 2.064 54.133 52.037 0.054 0.000 0.624 141 A CB -1.177 17.931 19.000 0.179 0.000 0.822 141 A HN 0.744 nan 8.150 nan 0.000 0.444 142 H N -0.187 118.975 119.070 0.153 0.000 2.387 142 H HA -0.101 4.455 4.556 0.001 0.000 0.299 142 H C 2.143 177.577 175.328 0.177 0.000 1.090 142 H CA 2.048 58.207 56.048 0.186 0.000 1.332 142 H CB -0.230 29.500 29.762 -0.052 0.000 1.386 142 H HN 0.465 nan 8.280 nan 0.000 0.516 143 R N -0.183 120.316 120.500 -0.002 0.000 2.066 143 R HA -0.055 4.285 4.340 0.001 0.000 0.232 143 R C 0.826 177.181 176.300 0.091 0.000 1.131 143 R CA 0.692 56.802 56.100 0.017 0.000 0.955 143 R CB -0.503 29.839 30.300 0.071 0.000 0.851 143 R HN 0.302 nan 8.270 nan 0.000 0.432 147 F N 1.423 121.383 119.950 0.017 0.000 2.791 147 F HA 0.526 5.053 4.527 0.001 0.000 0.308 147 F C 1.419 177.368 175.800 0.249 0.000 1.138 147 F CA 0.048 58.148 58.000 0.168 0.000 1.294 147 F CB 0.549 39.593 39.000 0.075 0.000 0.975 147 F HN -0.092 nan 8.300 nan 0.000 0.512 148 L N -2.580 118.778 121.223 0.224 0.000 2.463 148 L HA 0.083 4.423 4.340 0.001 0.000 0.208 148 L C 1.401 178.279 176.870 0.013 0.000 1.082 148 L CA 0.281 55.185 54.840 0.107 0.000 0.997 148 L CB -0.048 42.056 42.059 0.076 0.000 1.953 148 L HN -0.012 nan 8.230 nan 0.000 0.499 149 Y N 0.045 120.358 120.300 0.023 0.000 2.138 149 Y HA -0.125 4.425 4.550 0.001 0.000 0.286 149 Y C 2.340 178.233 175.900 -0.012 0.000 1.115 149 Y CA 1.810 59.912 58.100 0.004 0.000 1.105 149 Y CB -0.226 38.235 38.460 0.002 0.000 1.004 149 Y HN -0.175 nan 8.280 nan 0.000 0.494 150 V N -0.456 119.545 119.914 0.145 0.000 2.239 150 V HA -0.062 4.058 4.120 0.001 0.000 0.242 150 V C 0.991 177.087 176.094 0.003 0.000 1.038 150 V CA 1.325 63.648 62.300 0.037 0.000 1.002 150 V CB -1.029 30.776 31.823 -0.031 0.000 0.641 150 V HN 0.292 nan 8.190 nan 0.000 0.449 151 A N 1.207 124.000 122.820 -0.046 0.000 2.654 151 A HA 0.579 4.899 4.320 0.001 0.000 0.345 151 A C 0.379 178.117 177.584 0.256 0.000 1.368 151 A CA -0.136 51.934 52.037 0.055 0.000 0.895 151 A CB 0.027 18.993 19.000 -0.057 0.000 1.143 151 A HN 0.481 nan 8.150 nan 0.000 0.490 152 S N 2.541 118.315 115.700 0.124 0.000 2.580 152 S HA 0.426 4.897 4.470 0.001 0.000 0.274 152 S C -1.358 173.077 174.600 -0.275 0.000 1.329 152 S CA -0.888 57.310 58.200 -0.003 0.000 1.036 152 S CB 0.882 64.032 63.200 -0.084 0.000 0.919 152 S HN 0.464 nan 8.310 nan 0.000 0.515 153 P HA 0.001 nan 4.420 nan 0.000 0.222 153 P C 1.492 178.400 177.300 -0.654 0.000 1.147 153 P CA 1.329 63.508 63.100 -1.536 0.000 0.790 153 P CB -0.479 30.222 31.700 -1.664 0.000 0.780 154 G N 1.076 109.643 108.800 -0.388 0.000 2.434 154 G HA2 -0.213 3.748 3.960 0.001 0.000 0.214 154 G HA3 -0.213 3.748 3.960 0.001 0.000 0.214 154 G C 1.847 176.660 174.900 -0.146 0.000 1.202 154 G CA 0.324 45.291 45.100 -0.221 0.000 0.788 154 G HN 0.181 nan 8.290 nan 0.000 0.539 155 R N -0.322 120.115 120.500 -0.104 0.000 2.127 155 R HA -0.058 4.283 4.340 0.001 0.000 0.238 155 R C 2.710 179.003 176.300 -0.011 0.000 1.134 155 R CA 1.601 57.676 56.100 -0.041 0.000 0.975 155 R CB -0.401 29.893 30.300 -0.011 0.000 0.865 155 R HN 0.306 nan 8.270 nan 0.000 0.447 156 T N 0.755 115.304 114.554 -0.009 0.000 2.896 156 T HA 0.053 4.404 4.350 0.001 0.000 0.263 156 T C 1.742 176.463 174.700 0.035 0.000 1.050 156 T CA 0.755 62.900 62.100 0.075 0.000 1.140 156 T CB 0.147 69.170 68.868 0.259 0.000 0.877 156 T HN 0.128 nan 8.240 nan 0.000 0.457 157 L N -0.309 120.889 121.223 -0.042 0.000 2.357 157 L HA 0.397 4.738 4.340 0.001 0.000 0.211 157 L C 1.401 178.250 176.870 -0.034 0.000 1.075 157 L CA 0.164 54.984 54.840 -0.033 0.000 0.830 157 L CB -0.307 41.706 42.059 -0.077 0.000 0.996 157 L HN 0.451 nan 8.230 nan 0.000 0.467 158 G N 0.000 108.769 108.800 -0.052 0.000 5.446 158 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 158 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 158 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925