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 3jtr_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 TLGEGDPP 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 0.279 120.082 119.800 0.004 0.000 2.344 7 Q HA 0.041 4.381 4.340 -0.000 0.000 0.320 7 Q C -0.404 175.599 176.000 0.006 0.000 1.238 7 Q CA 0.554 56.360 55.803 0.005 0.000 0.798 7 Q CB -1.012 27.729 28.738 0.005 0.000 0.929 7 Q HN 0.517 nan 8.270 nan 0.000 0.314 8 A N 5.388 128.212 122.820 0.007 0.000 2.351 8 A HA 0.752 5.072 4.320 -0.000 0.000 0.257 8 A C -1.570 176.021 177.584 0.011 0.000 1.087 8 A CA -0.729 51.313 52.037 0.008 0.000 0.798 8 A CB 0.162 19.167 19.000 0.009 0.000 1.033 8 A HN 0.511 nan 8.150 nan 0.000 0.488 9 P HA 0.294 nan 4.420 nan 0.000 0.272 9 P C 0.171 177.482 177.300 0.019 0.000 1.240 9 P CA -0.303 62.806 63.100 0.015 0.000 0.791 9 P CB 0.151 31.860 31.700 0.016 0.000 0.978 10 I N -1.867 118.717 120.570 0.022 0.000 3.045 10 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 10 I C 0.438 176.576 176.117 0.035 0.000 1.238 10 I CA -0.845 60.472 61.300 0.028 0.000 1.396 10 I CB -0.139 37.879 38.000 0.030 0.000 1.355 10 I HN 0.331 nan 8.210 nan 0.000 0.601 11 A N 4.299 127.143 122.820 0.039 0.000 2.540 11 A HA 0.491 4.811 4.320 -0.000 0.000 0.239 11 A C 0.669 178.292 177.584 0.066 0.000 1.061 11 A CA 0.103 52.166 52.037 0.044 0.000 0.758 11 A CB -0.354 18.671 19.000 0.041 0.000 0.991 11 A HN 1.176 nan 8.150 nan 0.000 0.502 12 A N 1.679 124.536 122.820 0.062 0.000 2.406 12 A HA 0.444 4.764 4.320 -0.000 0.000 0.243 12 A C -0.118 177.545 177.584 0.132 0.000 1.082 12 A CA -0.029 52.062 52.037 0.090 0.000 0.786 12 A CB -0.032 19.005 19.000 0.062 0.000 1.029 12 A HN 1.162 nan 8.150 nan 0.000 0.495 13 Y N 0.845 121.176 120.300 0.053 0.000 2.308 13 Y HA 0.447 4.997 4.550 -0.000 0.000 0.329 13 Y C -0.176 175.762 175.900 0.064 0.000 1.111 13 Y CA -0.583 57.553 58.100 0.061 0.000 1.179 13 Y CB 1.054 39.575 38.460 0.102 0.000 1.201 13 Y HN 0.434 nan 8.280 nan 0.000 0.483 14 K N 7.980 127.964 120.400 -0.693 0.000 2.347 14 K HA 0.329 4.649 4.320 -0.000 0.000 0.262 14 K C -2.783 173.422 176.600 -0.658 0.000 1.052 14 K CA -2.230 53.775 56.287 -0.470 0.000 0.946 14 K CB 0.731 33.066 32.500 -0.274 0.000 1.220 14 K HN 0.505 nan 8.250 nan 0.000 0.450 15 P HA 0.195 nan 4.420 nan 0.000 0.267 15 P C 0.258 177.519 177.300 -0.065 0.000 1.209 15 P CA -0.125 62.950 63.100 -0.041 0.000 0.763 15 P CB 0.614 32.454 31.700 0.233 0.000 0.816 16 R N 0.935 121.398 120.500 -0.060 0.000 2.312 16 R HA 0.186 4.525 4.340 -0.000 0.000 0.205 16 R C 0.519 176.819 176.300 0.001 0.000 0.904 16 R CA 0.256 56.333 56.100 -0.039 0.000 1.052 16 R CB 0.259 30.527 30.300 -0.054 0.000 1.014 16 R HN 0.606 nan 8.270 nan 0.000 0.503 17 S N -1.127 114.591 115.700 0.030 0.000 2.596 17 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 17 S C -1.345 173.296 174.600 0.069 0.000 1.155 17 S CA -1.233 56.988 58.200 0.034 0.000 0.827 17 S CB 1.414 64.625 63.200 0.019 0.000 1.130 17 S HN -0.089 nan 8.310 nan 0.000 0.467 18 N N 2.471 121.203 118.700 0.053 0.000 2.406 18 N HA 0.395 5.135 4.740 -0.000 0.000 0.251 18 N C -0.620 174.929 175.510 0.065 0.000 1.069 18 N CA -0.197 52.896 53.050 0.072 0.000 0.947 18 N CB 0.644 39.153 38.487 0.036 0.000 1.111 18 N HN 0.819 nan 8.380 nan 0.000 0.497 19 E N 0.978 121.248 120.200 0.116 0.000 2.372 19 E HA 0.470 4.820 4.350 -0.000 0.000 0.279 19 E C -1.118 175.564 176.600 0.136 0.000 0.946 19 E CA -0.759 55.700 56.400 0.098 0.000 0.769 19 E CB 1.398 31.150 29.700 0.087 0.000 1.230 19 E HN 0.239 nan 8.360 nan 0.000 0.442 20 I N 2.620 123.227 120.570 0.062 0.000 2.330 20 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 20 I C -0.448 175.696 176.117 0.045 0.000 1.001 20 I CA -0.896 60.382 61.300 -0.037 0.000 1.193 20 I CB 0.929 38.779 38.000 -0.251 0.000 1.345 20 I HN 0.366 nan 8.210 nan 0.000 0.461 21 L N 6.177 127.472 121.223 0.120 0.000 2.264 21 L HA 0.327 4.667 4.340 -0.000 0.000 0.287 21 L C -1.030 175.973 176.870 0.221 0.000 1.039 21 L CA -0.485 54.470 54.840 0.191 0.000 0.829 21 L CB 0.212 42.380 42.059 0.183 0.000 1.211 21 L HN 0.528 nan 8.230 nan 0.000 0.427 22 W N 2.587 124.007 121.300 0.200 0.000 2.365 22 W HA 0.263 4.923 4.660 -0.000 0.000 0.316 22 W C 0.642 177.270 176.519 0.182 0.000 1.164 22 W CA -0.387 57.077 57.345 0.198 0.000 1.204 22 W CB 0.846 30.388 29.460 0.137 0.000 1.213 22 W HN 0.485 nan 8.180 nan 0.000 0.539 23 D N 0.387 121.056 120.400 0.448 0.000 2.511 23 D HA 0.282 4.922 4.640 -0.000 0.000 0.276 23 D C 1.540 177.972 176.300 0.220 0.000 1.220 23 D CA -0.471 53.712 54.000 0.305 0.000 1.077 23 D CB -0.049 40.955 40.800 0.339 0.000 1.126 23 D HN 0.462 nan 8.370 nan 0.000 0.583 24 G N -1.520 107.342 108.800 0.104 0.000 2.470 24 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 24 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 24 G C 0.856 175.625 174.900 -0.218 0.000 1.121 24 G CA 0.553 45.593 45.100 -0.100 0.000 0.766 24 G HN 0.509 nan 8.290 nan 0.000 0.553 25 Y N -0.130 120.238 120.300 0.114 0.000 2.457 25 Y HA 0.358 4.908 4.550 -0.000 0.000 0.263 25 Y C 1.906 177.878 175.900 0.121 0.000 1.164 25 Y CA -0.044 58.114 58.100 0.096 0.000 1.274 25 Y CB 0.538 39.050 38.460 0.086 0.000 1.097 25 Y HN 0.235 nan 8.280 nan 0.000 0.523 26 G N 0.589 109.551 108.800 0.270 0.000 2.160 26 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 26 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 26 G C -0.365 174.809 174.900 0.458 0.000 1.022 26 G CA 0.103 45.402 45.100 0.332 0.000 0.741 26 G HN 0.107 nan 8.290 nan 0.000 0.508 27 V N 2.699 122.825 119.914 0.353 0.000 2.408 27 V HA 0.398 4.518 4.120 -0.000 0.000 0.267 27 V C -1.280 174.802 176.094 -0.021 0.000 1.047 27 V CA -1.288 61.100 62.300 0.147 0.000 0.937 27 V CB 1.390 33.240 31.823 0.044 0.000 0.999 27 V HN 0.290 nan 8.190 nan 0.000 0.472 28 P HA 0.201 nan 4.420 nan 0.000 0.282 28 P C -0.691 176.265 177.300 -0.573 0.000 1.274 28 P CA -0.130 62.521 63.100 -0.748 0.000 0.770 28 P CB 0.393 31.418 31.700 -1.126 0.000 0.867 29 H N 4.231 123.117 119.070 -0.307 0.000 2.690 29 H HA 0.334 4.890 4.556 -0.000 0.000 0.289 29 H C 0.192 175.300 175.328 -0.366 0.000 1.089 29 H CA -0.491 55.387 56.048 -0.283 0.000 1.299 29 H CB 0.638 30.339 29.762 -0.100 0.000 1.405 29 H HN 0.336 nan 8.280 nan 0.000 0.463 30 I N 4.471 124.807 120.570 -0.390 0.000 2.312 30 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 30 I C -0.578 175.308 176.117 -0.385 0.000 1.008 30 I CA -0.450 60.682 61.300 -0.280 0.000 1.226 30 I CB 0.369 38.253 38.000 -0.193 0.000 1.371 30 I HN 0.388 nan 8.210 nan 0.000 0.468 31 Y N 4.687 124.996 120.300 0.015 0.000 2.342 31 Y HA 0.663 5.213 4.550 -0.000 0.000 0.338 31 Y C 0.744 176.682 175.900 0.065 0.000 0.965 31 Y CA -0.739 57.399 58.100 0.064 0.000 1.159 31 Y CB 1.803 40.325 38.460 0.104 0.000 1.157 31 Y HN 0.567 nan 8.280 nan 0.000 0.486 32 G N 0.659 109.562 108.800 0.172 0.000 2.482 32 G HA2 0.430 4.390 3.960 -0.000 0.000 0.317 32 G HA3 0.430 4.390 3.960 -0.000 0.000 0.317 32 G C 0.476 175.450 174.900 0.123 0.000 1.241 32 G CA -0.865 44.318 45.100 0.139 0.000 0.967 32 G HN 0.673 nan 8.290 nan 0.000 0.482 33 V N -1.453 118.515 119.914 0.089 0.000 3.305 33 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 33 V C 0.297 176.425 176.094 0.056 0.000 1.157 33 V CA 1.301 63.636 62.300 0.058 0.000 1.157 33 V CB -1.575 30.267 31.823 0.032 0.000 0.772 33 V HN 0.755 nan 8.190 nan 0.000 0.498 34 D N -3.011 117.435 120.400 0.076 0.000 2.692 34 D HA 0.604 5.244 4.640 -0.000 0.000 0.290 34 D C 0.722 177.099 176.300 0.129 0.000 1.281 34 D CA -0.050 53.999 54.000 0.082 0.000 0.804 34 D CB 1.070 41.906 40.800 0.059 0.000 1.331 34 D HN 0.094 nan 8.370 nan 0.000 0.432 35 A N -0.363 122.544 122.820 0.145 0.000 1.873 35 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 35 A C -0.643 177.135 177.584 0.323 0.000 1.193 35 A CA 2.170 54.356 52.037 0.248 0.000 0.629 35 A CB -1.875 17.243 19.000 0.196 0.000 0.826 35 A HN 0.610 nan 8.150 nan 0.000 0.447 36 P HA -0.064 nan 4.420 nan 0.000 0.220 36 P C 1.604 179.064 177.300 0.267 0.000 1.148 36 P CA 1.594 64.801 63.100 0.179 0.000 0.803 36 P CB -0.071 31.674 31.700 0.076 0.000 0.782 37 S N -0.168 115.652 115.700 0.200 0.000 2.345 37 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 37 S C 2.101 176.865 174.600 0.273 0.000 1.031 37 S CA 1.410 59.720 58.200 0.184 0.000 0.996 37 S CB -1.140 62.125 63.200 0.107 0.000 0.882 37 S HN 0.147 nan 8.310 nan 0.000 0.445 38 A N 0.776 123.739 122.820 0.239 0.000 1.908 38 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 38 A C 1.872 179.586 177.584 0.218 0.000 1.181 38 A CA 1.404 53.536 52.037 0.157 0.000 0.627 38 A CB -0.903 18.127 19.000 0.049 0.000 0.818 38 A HN 0.456 nan 8.150 nan 0.000 0.445 39 F N -1.917 118.180 119.950 0.245 0.000 2.186 39 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 39 F C 2.188 178.262 175.800 0.457 0.000 1.090 39 F CA 1.600 59.831 58.000 0.384 0.000 1.307 39 F CB -0.727 38.449 39.000 0.292 0.000 1.019 39 F HN 0.433 nan 8.300 nan 0.000 0.489 40 Y N 0.633 121.178 120.300 0.408 0.000 2.128 40 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 40 Y C 2.512 178.562 175.900 0.250 0.000 1.154 40 Y CA 1.645 59.911 58.100 0.277 0.000 1.149 40 Y CB -0.944 37.639 38.460 0.205 0.000 0.976 40 Y HN 0.012 nan 8.280 nan 0.000 0.505 41 G N -0.877 108.151 108.800 0.379 0.000 2.440 41 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 41 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 41 G C 1.520 176.550 174.900 0.217 0.000 1.154 41 G CA 1.133 46.370 45.100 0.229 0.000 0.767 41 G HN 0.533 nan 8.290 nan 0.000 0.552 42 Y N 2.084 122.432 120.300 0.080 0.000 2.200 42 Y HA -0.003 4.547 4.550 -0.000 0.000 0.290 42 Y C 2.776 178.687 175.900 0.018 0.000 1.137 42 Y CA 1.038 59.187 58.100 0.083 0.000 1.163 42 Y CB -0.705 37.841 38.460 0.144 0.000 0.988 42 Y HN 0.124 nan 8.280 nan 0.000 0.518 43 G N -0.462 108.194 108.800 -0.239 0.000 2.408 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 43 G C 1.694 176.335 174.900 -0.432 0.000 1.150 43 G CA 0.603 45.153 45.100 -0.917 0.000 0.776 43 G HN 0.609 nan 8.290 nan 0.000 0.542 44 W N 1.897 122.963 121.300 -0.389 0.000 2.333 44 W HA -0.120 4.540 4.660 -0.000 0.000 0.316 44 W C 2.474 178.894 176.519 -0.165 0.000 1.215 44 W CA 2.293 59.502 57.345 -0.227 0.000 1.278 44 W CB -0.625 28.750 29.460 -0.143 0.000 1.154 44 W HN 0.310 nan 8.180 nan 0.000 0.486 45 A N 0.630 123.586 122.820 0.228 0.000 1.877 45 A HA -0.258 4.061 4.320 -0.000 0.000 0.216 45 A C 1.991 179.599 177.584 0.041 0.000 1.186 45 A CA 1.892 54.078 52.037 0.249 0.000 0.620 45 A CB -1.101 17.926 19.000 0.046 0.000 0.822 45 A HN 0.529 nan 8.150 nan 0.000 0.443 46 Q N -0.845 118.877 119.800 -0.131 0.000 2.124 46 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 46 Q C 2.379 178.233 176.000 -0.243 0.000 0.977 46 Q CA 1.311 57.020 55.803 -0.155 0.000 0.850 46 Q CB -0.326 28.261 28.738 -0.252 0.000 0.901 46 Q HN 0.702 nan 8.270 nan 0.000 0.429 47 A N 1.009 123.571 122.820 -0.429 0.000 1.929 47 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 47 A C 1.983 179.028 177.584 -0.898 0.000 1.176 47 A CA 1.367 53.067 52.037 -0.562 0.000 0.628 47 A CB -0.392 18.284 19.000 -0.540 0.000 0.816 47 A HN 0.212 nan 8.150 nan 0.000 0.444 48 R N 0.282 120.061 120.500 -1.201 0.000 2.083 48 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 48 R C 1.884 177.889 176.300 -0.493 0.000 1.137 48 R CA 2.497 57.936 56.100 -1.102 0.000 0.951 48 R CB -0.521 29.450 30.300 -0.547 0.000 0.851 48 R HN 0.377 nan 8.270 nan 0.000 0.434 49 S N -1.224 114.289 115.700 -0.311 0.000 2.486 49 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 49 S C 0.326 174.550 174.600 -0.626 0.000 1.011 49 S CA 0.296 58.287 58.200 -0.349 0.000 0.921 49 S CB 0.250 63.368 63.200 -0.137 0.000 0.785 49 S HN 0.479 nan 8.310 nan 0.000 0.517 50 H N -1.319 117.644 119.070 -0.177 0.000 3.538 50 H HA 0.194 4.750 4.556 -0.000 0.000 0.264 50 H C 1.726 176.936 175.328 -0.197 0.000 1.146 50 H CA 0.312 56.268 56.048 -0.153 0.000 1.097 50 H CB -0.219 29.471 29.762 -0.119 0.000 2.087 50 H HN 0.345 nan 8.280 nan 0.000 0.797 51 G N 1.462 110.162 108.800 -0.167 0.000 2.556 51 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 51 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 51 G C 1.324 176.133 174.900 -0.152 0.000 1.156 51 G CA 1.471 46.455 45.100 -0.193 0.000 0.766 51 G HN 0.252 nan 8.290 nan 0.000 0.583 52 D N 0.412 120.741 120.400 -0.118 0.000 2.092 52 D HA -0.090 4.550 4.640 -0.000 0.000 0.193 52 D C 2.427 178.647 176.300 -0.133 0.000 0.994 52 D CA 1.141 55.074 54.000 -0.111 0.000 0.828 52 D CB -0.542 40.200 40.800 -0.097 0.000 0.963 52 D HN 0.473 nan 8.370 nan 0.000 0.450 53 N N -0.071 118.562 118.700 -0.110 0.000 2.171 53 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 53 N C 2.072 177.482 175.510 -0.167 0.000 1.021 53 N CA 0.261 53.240 53.050 -0.119 0.000 0.854 53 N CB 0.119 38.569 38.487 -0.062 0.000 0.994 53 N HN 0.087 nan 8.380 nan 0.000 0.426 54 I N 1.372 121.813 120.570 -0.215 0.000 2.118 54 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 54 I C 2.098 177.934 176.117 -0.469 0.000 1.070 54 I CA 1.298 62.356 61.300 -0.403 0.000 1.327 54 I CB -0.301 37.430 38.000 -0.449 0.000 1.034 54 I HN 0.187 nan 8.210 nan 0.000 0.405 55 L N -0.118 120.925 121.223 -0.300 0.000 2.046 55 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 55 L C 2.788 179.683 176.870 0.042 0.000 1.077 55 L CA 1.329 56.088 54.840 -0.135 0.000 0.747 55 L CB -0.569 41.447 42.059 -0.072 0.000 0.896 55 L HN 0.227 nan 8.230 nan 0.000 0.432 56 R N 0.354 120.816 120.500 -0.063 0.000 2.080 56 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 56 R C 2.385 178.734 176.300 0.083 0.000 1.137 56 R CA 1.544 57.551 56.100 -0.155 0.000 0.943 56 R CB -0.290 29.729 30.300 -0.467 0.000 0.846 56 R HN 0.261 nan 8.270 nan 0.000 0.431 57 L N -0.619 120.615 121.223 0.018 0.000 2.012 57 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 57 L C 2.345 179.392 176.870 0.294 0.000 1.073 57 L CA 1.696 56.592 54.840 0.095 0.000 0.748 57 L CB -0.633 41.342 42.059 -0.140 0.000 0.891 57 L HN 0.373 nan 8.230 nan 0.000 0.431 58 Y N -0.384 119.936 120.300 0.033 0.000 2.165 58 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 58 Y C 2.613 178.636 175.900 0.205 0.000 1.155 58 Y CA 0.342 58.514 58.100 0.120 0.000 1.164 58 Y CB -0.590 37.928 38.460 0.098 0.000 0.978 58 Y HN 0.263 nan 8.280 nan 0.000 0.513 59 G N -0.043 109.053 108.800 0.493 0.000 2.442 59 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 59 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 59 G C 1.329 176.439 174.900 0.350 0.000 1.141 59 G CA 0.962 46.375 45.100 0.521 0.000 0.763 59 G HN 0.411 nan 8.290 nan 0.000 0.554 60 E N 0.378 120.837 120.200 0.431 0.000 2.072 60 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 60 E C 2.846 179.565 176.600 0.199 0.000 0.985 60 E CA 0.700 57.299 56.400 0.333 0.000 0.801 60 E CB -0.125 29.801 29.700 0.377 0.000 0.750 60 E HN 0.416 nan 8.360 nan 0.000 0.452 61 A N 1.202 124.151 122.820 0.215 0.000 2.168 61 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 61 A C 1.779 179.393 177.584 0.050 0.000 1.152 61 A CA 0.513 52.632 52.037 0.136 0.000 0.716 61 A CB -0.242 18.871 19.000 0.188 0.000 0.794 61 A HN 0.066 nan 8.150 nan 0.000 0.465 62 R N -0.798 119.734 120.500 0.053 0.000 2.323 62 R HA 0.148 4.488 4.340 -0.000 0.000 0.198 62 R C 1.220 177.480 176.300 -0.065 0.000 0.988 62 R CA 0.445 56.538 56.100 -0.012 0.000 1.041 62 R CB -0.253 30.044 30.300 -0.005 0.000 0.926 62 R HN 0.599 nan 8.270 nan 0.000 0.476 63 G N 1.762 110.534 108.800 -0.048 0.000 2.198 63 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 63 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 63 G C 0.505 175.317 174.900 -0.147 0.000 1.025 63 G CA 0.483 45.538 45.100 -0.075 0.000 0.769 63 G HN 0.373 nan 8.290 nan 0.000 0.507 64 K N -0.257 119.996 120.400 -0.244 0.000 2.414 64 K HA 0.289 4.608 4.320 -0.000 0.000 0.204 64 K C 2.424 178.630 176.600 -0.657 0.000 1.026 64 K CA 0.279 56.222 56.287 -0.572 0.000 1.108 64 K CB 0.311 32.230 32.500 -0.968 0.000 0.855 64 K HN 0.283 nan 8.250 nan 0.000 0.517 65 G N 1.845 110.527 108.800 -0.196 0.000 2.553 65 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 65 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 65 G C 1.551 176.453 174.900 0.002 0.000 1.195 65 G CA 1.272 46.419 45.100 0.078 0.000 0.779 65 G HN 0.349 nan 8.290 nan 0.000 0.577 66 A N 0.354 123.185 122.820 0.018 0.000 1.978 66 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 66 A C 2.189 179.719 177.584 -0.091 0.000 1.170 66 A CA 2.142 54.197 52.037 0.031 0.000 0.636 66 A CB -0.378 18.633 19.000 0.019 0.000 0.810 66 A HN 0.570 nan 8.150 nan 0.000 0.448 67 E N -1.644 118.394 120.200 -0.270 0.000 2.060 67 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 67 E C 1.735 178.169 176.600 -0.277 0.000 0.974 67 E CA 0.838 57.067 56.400 -0.285 0.000 0.808 67 E CB -0.210 29.261 29.700 -0.381 0.000 0.768 67 E HN 0.633 nan 8.360 nan 0.000 0.453 68 Y N -0.763 119.172 120.300 -0.609 0.000 2.163 68 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 68 Y C 1.661 177.029 175.900 -0.885 0.000 1.136 68 Y CA 0.705 58.180 58.100 -1.041 0.000 1.147 68 Y CB -0.391 36.804 38.460 -2.109 0.000 0.987 68 Y HN 0.308 nan 8.280 nan 0.000 0.509 69 W N -0.478 120.809 121.300 -0.021 0.000 2.702 69 W HA 0.535 5.195 4.660 -0.000 0.000 0.369 69 W C 0.931 177.497 176.519 0.078 0.000 0.987 69 W CA 0.417 57.705 57.345 -0.095 0.000 1.702 69 W CB -0.270 28.866 29.460 -0.540 0.000 1.138 69 W HN 0.195 nan 8.180 nan 0.000 0.552 70 G N 1.735 110.664 108.800 0.215 0.000 2.681 70 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 70 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 70 G C -1.602 173.447 174.900 0.249 0.000 1.353 70 G CA -0.269 44.948 45.100 0.194 0.000 0.872 70 G HN -0.142 nan 8.290 nan 0.000 0.557 71 P HA -0.023 nan 4.420 nan 0.000 0.218 71 P C 1.099 178.461 177.300 0.104 0.000 1.146 71 P CA 1.812 64.981 63.100 0.116 0.000 0.820 71 P CB -0.051 31.694 31.700 0.076 0.000 0.778 72 D N -2.753 117.723 120.400 0.126 0.000 2.371 72 D HA -0.080 4.559 4.640 -0.000 0.000 0.221 72 D C 1.014 177.184 176.300 -0.217 0.000 0.986 72 D CA 0.970 54.940 54.000 -0.050 0.000 0.899 72 D CB -0.337 40.403 40.800 -0.100 0.000 0.902 72 D HN 0.352 nan 8.370 nan 0.000 0.530 73 Y N 0.172 120.541 120.300 0.115 0.000 2.445 73 Y HA 0.170 4.720 4.550 -0.000 0.000 0.247 73 Y C 2.092 178.054 175.900 0.102 0.000 1.129 73 Y CA -0.273 57.914 58.100 0.144 0.000 1.251 73 Y CB 0.503 39.127 38.460 0.274 0.000 1.176 73 Y HN -0.109 nan 8.280 nan 0.000 0.522 74 E N 0.240 120.543 120.200 0.172 0.000 2.106 74 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 74 E C 1.566 178.218 176.600 0.087 0.000 0.984 74 E CA 1.120 57.586 56.400 0.110 0.000 0.806 74 E CB 0.307 30.053 29.700 0.077 0.000 0.750 74 E HN 0.326 nan 8.360 nan 0.000 0.458 75 Q N -0.319 119.521 119.800 0.066 0.000 2.123 75 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 75 Q C 2.161 178.228 176.000 0.111 0.000 0.966 75 Q CA 1.417 57.257 55.803 0.062 0.000 0.845 75 Q CB -0.551 28.192 28.738 0.009 0.000 0.907 75 Q HN 0.241 nan 8.270 nan 0.000 0.439 76 T N 0.599 115.221 114.554 0.113 0.000 2.821 76 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 76 T C 1.837 176.649 174.700 0.188 0.000 1.046 76 T CA 1.680 63.889 62.100 0.181 0.000 1.139 76 T CB -0.294 68.675 68.868 0.168 0.000 0.871 76 T HN 0.307 nan 8.240 nan 0.000 0.454 77 T N 1.908 116.547 114.554 0.141 0.000 2.635 77 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 77 T C 2.145 176.878 174.700 0.054 0.000 1.040 77 T CA 1.224 63.370 62.100 0.077 0.000 1.156 77 T CB -0.598 68.299 68.868 0.048 0.000 0.863 77 T HN 0.133 nan 8.240 nan 0.000 0.430 78 V N 0.693 120.656 119.914 0.082 0.000 2.407 78 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 78 V C 1.993 178.157 176.094 0.117 0.000 1.055 78 V CA 1.491 63.836 62.300 0.075 0.000 1.049 78 V CB -0.641 31.232 31.823 0.084 0.000 0.662 78 V HN 0.676 nan 8.190 nan 0.000 0.455 79 W N 0.222 121.499 121.300 -0.038 0.000 2.355 79 W HA -0.163 4.497 4.660 -0.000 0.000 0.309 79 W C 2.028 178.470 176.519 -0.129 0.000 1.206 79 W CA 1.519 58.833 57.345 -0.051 0.000 1.284 79 W CB -0.094 29.355 29.460 -0.018 0.000 1.145 79 W HN 0.235 nan 8.180 nan 0.000 0.502 80 L N 0.304 121.435 121.223 -0.153 0.000 2.131 80 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 80 L C 2.622 179.281 176.870 -0.353 0.000 1.087 80 L CA 0.622 55.234 54.840 -0.379 0.000 0.767 80 L CB -0.983 40.966 42.059 -0.184 0.000 0.917 80 L HN -0.033 nan 8.230 nan 0.000 0.441 81 L N -0.608 120.493 121.223 -0.203 0.000 2.017 81 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 81 L C 2.616 179.365 176.870 -0.203 0.000 1.073 81 L CA 1.516 56.251 54.840 -0.175 0.000 0.745 81 L CB -0.956 41.039 42.059 -0.106 0.000 0.894 81 L HN 0.249 nan 8.230 nan 0.000 0.432 82 T N -0.787 113.646 114.554 -0.202 0.000 2.833 82 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 82 T C 1.331 175.858 174.700 -0.287 0.000 1.054 82 T CA 1.477 63.462 62.100 -0.191 0.000 1.135 82 T CB -0.396 68.397 68.868 -0.125 0.000 0.869 82 T HN 0.380 nan 8.240 nan 0.000 0.466 83 N N 0.259 118.662 118.700 -0.496 0.000 2.370 83 N HA 0.293 5.033 4.740 -0.000 0.000 0.198 83 N C 1.149 176.367 175.510 -0.486 0.000 1.156 83 N CA 0.114 52.806 53.050 -0.597 0.000 0.839 83 N CB 0.142 37.935 38.487 -1.157 0.000 0.989 83 N HN 0.389 nan 8.380 nan 0.000 0.468 84 G N 0.315 108.908 108.800 -0.345 0.000 2.337 84 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.290 84 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.290 84 G C 1.028 175.769 174.900 -0.265 0.000 1.003 84 G CA 0.627 45.580 45.100 -0.245 0.000 0.825 84 G HN 0.231 nan 8.290 nan 0.000 0.509 85 V N 0.854 120.529 119.914 -0.400 0.000 2.255 85 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 85 V C 0.997 176.986 176.094 -0.175 0.000 1.051 85 V CA 2.779 64.867 62.300 -0.355 0.000 1.018 85 V CB -0.904 30.555 31.823 -0.607 0.000 0.641 85 V HN 0.451 nan 8.190 nan 0.000 0.445 86 P HA -0.161 nan 4.420 nan 0.000 0.216 86 P C 1.639 178.886 177.300 -0.089 0.000 1.153 86 P CA 1.518 64.558 63.100 -0.100 0.000 0.848 86 P CB 0.073 31.716 31.700 -0.094 0.000 0.787 87 E N -0.203 119.936 120.200 -0.101 0.000 2.072 87 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 87 E C 2.300 178.845 176.600 -0.093 0.000 0.982 87 E CA 0.583 56.937 56.400 -0.078 0.000 0.803 87 E CB -0.207 29.452 29.700 -0.069 0.000 0.755 87 E HN -0.071 nan 8.360 nan 0.000 0.453 88 R N 0.116 120.519 120.500 -0.161 0.000 2.127 88 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 88 R C 2.148 178.218 176.300 -0.384 0.000 1.134 88 R CA 1.263 57.186 56.100 -0.294 0.000 0.975 88 R CB -0.260 29.777 30.300 -0.439 0.000 0.865 88 R HN 0.218 nan 8.270 nan 0.000 0.447 89 A N 0.705 123.371 122.820 -0.257 0.000 1.877 89 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 89 A C 2.026 179.651 177.584 0.068 0.000 1.186 89 A CA 1.270 53.247 52.037 -0.100 0.000 0.620 89 A CB -0.445 18.537 19.000 -0.030 0.000 0.822 89 A HN 0.356 nan 8.150 nan 0.000 0.443 90 Q N -0.098 119.725 119.800 0.039 0.000 2.112 90 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 90 Q C 2.212 178.324 176.000 0.187 0.000 0.987 90 Q CA 2.092 57.958 55.803 0.106 0.000 0.858 90 Q CB -0.558 28.209 28.738 0.048 0.000 0.905 90 Q HN 0.861 nan 8.270 nan 0.000 0.420 91 Q N -0.964 118.915 119.800 0.131 0.000 2.016 91 Q HA -0.166 4.173 4.340 -0.000 0.000 0.200 91 Q C 2.011 178.184 176.000 0.288 0.000 0.978 91 Q CA 1.208 57.115 55.803 0.173 0.000 0.833 91 Q CB -0.287 28.534 28.738 0.137 0.000 0.895 91 Q HN 0.379 nan 8.270 nan 0.000 0.427 92 W N 0.282 121.596 121.300 0.023 0.000 2.325 92 W HA -0.229 4.431 4.660 -0.000 0.000 0.299 92 W C 2.217 178.776 176.519 0.066 0.000 1.215 92 W CA 0.843 58.195 57.345 0.012 0.000 1.244 92 W CB -1.134 28.308 29.460 -0.029 0.000 1.140 92 W HN 0.269 nan 8.180 nan 0.000 0.523 93 Y N 0.874 121.316 120.300 0.236 0.000 2.114 93 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 93 Y C 2.418 178.382 175.900 0.107 0.000 1.143 93 Y CA 2.733 60.923 58.100 0.150 0.000 1.135 93 Y CB -1.000 37.526 38.460 0.111 0.000 0.980 93 Y HN -0.120 nan 8.280 nan 0.000 0.499 94 A N 0.099 122.943 122.820 0.040 0.000 1.972 94 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 94 A C 1.974 179.509 177.584 -0.082 0.000 1.169 94 A CA 1.832 53.830 52.037 -0.065 0.000 0.635 94 A CB -0.679 18.358 19.000 0.063 0.000 0.810 94 A HN 0.716 nan 8.150 nan 0.000 0.446 95 Q N -0.080 119.708 119.800 -0.019 0.000 2.444 95 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 95 Q C -0.006 175.945 176.000 -0.080 0.000 0.948 95 Q CA -0.046 55.732 55.803 -0.041 0.000 0.946 95 Q CB 0.124 28.848 28.738 -0.023 0.000 1.027 95 Q HN 0.590 nan 8.270 nan 0.000 0.513 96 Q N 1.034 120.775 119.800 -0.097 0.000 2.394 96 Q HA 0.084 4.424 4.340 -0.000 0.000 0.248 96 Q C 0.195 176.157 176.000 -0.064 0.000 0.992 96 Q CA 0.043 55.808 55.803 -0.063 0.000 0.888 96 Q CB 0.905 29.631 28.738 -0.021 0.000 1.257 96 Q HN 0.229 nan 8.270 nan 0.000 0.462 97 S N 1.124 116.808 115.700 -0.027 0.000 2.568 97 S HA 0.102 4.572 4.470 -0.000 0.000 0.282 97 S C -1.821 172.773 174.600 -0.010 0.000 1.338 97 S CA -1.005 57.183 58.200 -0.020 0.000 1.045 97 S CB 0.522 63.716 63.200 -0.009 0.000 0.873 97 S HN 0.327 nan 8.310 nan 0.000 0.516 98 P HA -0.074 nan 4.420 nan 0.000 0.216 98 P C 0.663 177.946 177.300 -0.027 0.000 1.150 98 P CA 1.139 64.216 63.100 -0.039 0.000 0.837 98 P CB -0.007 31.676 31.700 -0.030 0.000 0.786 99 D N -1.673 118.726 120.400 -0.001 0.000 2.097 99 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 99 D C 1.598 177.891 176.300 -0.012 0.000 0.989 99 D CA 1.038 55.039 54.000 0.001 0.000 0.827 99 D CB -0.902 39.914 40.800 0.028 0.000 0.966 99 D HN 0.099 nan 8.370 nan 0.000 0.456 100 F N 1.011 120.892 119.950 -0.115 0.000 2.259 100 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 100 F C 2.290 178.002 175.800 -0.146 0.000 1.088 100 F CA 0.783 58.692 58.000 -0.152 0.000 1.358 100 F CB 0.087 39.016 39.000 -0.119 0.000 1.040 100 F HN -0.220 nan 8.300 nan 0.000 0.505 101 R N -0.004 120.448 120.500 -0.080 0.000 2.096 101 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 101 R C 2.305 178.528 176.300 -0.128 0.000 1.127 101 R CA 1.191 57.204 56.100 -0.145 0.000 0.968 101 R CB -0.513 29.658 30.300 -0.215 0.000 0.861 101 R HN 0.353 nan 8.270 nan 0.000 0.440 102 A N 1.158 123.898 122.820 -0.132 0.000 1.930 102 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 102 A C 1.691 179.169 177.584 -0.178 0.000 1.175 102 A CA 1.388 53.367 52.037 -0.095 0.000 0.627 102 A CB -0.419 18.543 19.000 -0.064 0.000 0.815 102 A HN 0.341 nan 8.150 nan 0.000 0.443 103 N N 0.458 118.893 118.700 -0.441 0.000 2.084 103 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 103 N C 1.647 176.832 175.510 -0.542 0.000 1.030 103 N CA 1.551 54.114 53.050 -0.813 0.000 0.849 103 N CB -0.595 36.828 38.487 -1.773 0.000 1.012 103 N HN 0.511 nan 8.380 nan 0.000 0.423 104 L N 0.982 121.909 121.223 -0.494 0.000 2.083 104 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 104 L C 1.656 178.617 176.870 0.152 0.000 1.083 104 L CA 1.041 55.825 54.840 -0.093 0.000 0.752 104 L CB -0.365 41.689 42.059 -0.007 0.000 0.899 104 L HN 0.044 nan 8.230 nan 0.000 0.433 105 D N 0.249 120.726 120.400 0.128 0.000 2.144 105 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 105 D C 2.264 178.692 176.300 0.214 0.000 0.978 105 D CA 1.455 55.565 54.000 0.182 0.000 0.833 105 D CB 0.033 40.930 40.800 0.162 0.000 0.961 105 D HN 0.324 nan 8.370 nan 0.000 0.470 106 A N 0.472 123.420 122.820 0.215 0.000 1.898 106 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 106 A C 2.079 179.920 177.584 0.427 0.000 1.181 106 A CA 0.850 53.087 52.037 0.332 0.000 0.620 106 A CB -0.920 18.264 19.000 0.305 0.000 0.819 106 A HN 0.227 nan 8.150 nan 0.000 0.442 107 F N 0.955 121.064 119.950 0.265 0.000 2.102 107 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 107 F C 2.547 178.459 175.800 0.187 0.000 1.105 107 F CA 1.318 59.480 58.000 0.269 0.000 1.239 107 F CB -0.418 38.779 39.000 0.328 0.000 0.991 107 F HN 0.244 nan 8.300 nan 0.000 0.474 108 A N 0.380 123.389 122.820 0.315 0.000 1.940 108 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 108 A C 2.383 180.028 177.584 0.103 0.000 1.176 108 A CA 1.864 54.013 52.037 0.186 0.000 0.631 108 A CB -1.575 17.549 19.000 0.207 0.000 0.814 108 A HN 0.523 nan 8.150 nan 0.000 0.446 109 A N -0.502 122.424 122.820 0.177 0.000 1.902 109 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 109 A C 2.428 180.079 177.584 0.112 0.000 1.181 109 A CA 1.902 54.078 52.037 0.232 0.000 0.623 109 A CB -1.398 17.834 19.000 0.388 0.000 0.818 109 A HN 0.737 nan 8.150 nan 0.000 0.443 110 G N 0.130 108.829 108.800 -0.169 0.000 2.440 110 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 110 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 110 G C 1.529 176.256 174.900 -0.288 0.000 1.154 110 G CA 1.159 45.855 45.100 -0.673 0.000 0.767 110 G HN 0.483 nan 8.290 nan 0.000 0.552 111 I N 1.009 121.410 120.570 -0.281 0.000 2.163 111 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 111 I C 2.538 178.583 176.117 -0.120 0.000 1.085 111 I CA 1.028 62.180 61.300 -0.247 0.000 1.347 111 I CB -0.274 37.580 38.000 -0.244 0.000 1.044 111 I HN 0.080 nan 8.210 nan 0.000 0.408 112 N N 1.048 119.722 118.700 -0.043 0.000 2.166 112 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 112 N C 1.823 177.345 175.510 0.019 0.000 1.019 112 N CA 1.647 54.700 53.050 0.006 0.000 0.856 112 N CB -0.313 38.208 38.487 0.056 0.000 0.993 112 N HN 0.381 nan 8.380 nan 0.000 0.426 113 A N -0.204 122.662 122.820 0.076 0.000 1.970 113 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 113 A C 2.101 179.694 177.584 0.014 0.000 1.170 113 A CA 0.599 52.754 52.037 0.196 0.000 0.645 113 A CB -0.737 18.547 19.000 0.474 0.000 0.816 113 A HN 0.384 nan 8.150 nan 0.000 0.447 114 Y N 0.734 120.758 120.300 -0.460 0.000 2.145 114 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 114 Y C 2.551 178.132 175.900 -0.532 0.000 1.145 114 Y CA 1.462 58.903 58.100 -1.098 0.000 1.148 114 Y CB -0.382 37.294 38.460 -1.306 0.000 0.981 114 Y HN 0.288 nan 8.280 nan 0.000 0.507 115 A N 0.042 122.732 122.820 -0.216 0.000 2.019 115 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 115 A C 2.198 179.665 177.584 -0.194 0.000 1.164 115 A CA 1.647 53.579 52.037 -0.176 0.000 0.644 115 A CB -0.614 18.343 19.000 -0.071 0.000 0.805 115 A HN 0.622 nan 8.150 nan 0.000 0.449 116 Q N -1.216 118.495 119.800 -0.149 0.000 2.062 116 Q HA -0.103 4.237 4.340 -0.000 0.000 0.196 116 Q C 1.902 177.841 176.000 -0.102 0.000 0.967 116 Q CA 1.089 56.844 55.803 -0.079 0.000 0.832 116 Q CB -0.110 28.630 28.738 0.004 0.000 0.899 116 Q HN 0.611 nan 8.270 nan 0.000 0.442 117 Q N 0.243 119.960 119.800 -0.138 0.000 2.451 117 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 117 Q C -0.202 175.660 176.000 -0.231 0.000 0.947 117 Q CA 0.493 56.241 55.803 -0.093 0.000 0.937 117 Q CB 0.459 29.264 28.738 0.111 0.000 1.025 117 Q HN 0.328 nan 8.270 nan 0.000 0.511 118 N N 0.085 118.533 118.700 -0.420 0.000 2.646 118 N HA 0.131 4.871 4.740 -0.000 0.000 0.296 118 N C -2.278 173.043 175.510 -0.315 0.000 1.886 118 N CA -0.819 51.959 53.050 -0.455 0.000 0.855 118 N CB 1.425 39.369 38.487 -0.906 0.000 1.336 118 N HN 0.052 nan 8.380 nan 0.000 0.496 119 P HA -0.138 nan 4.420 nan 0.000 0.220 119 P C 1.019 178.258 177.300 -0.101 0.000 1.148 119 P CA 1.262 64.284 63.100 -0.130 0.000 0.803 119 P CB 0.220 31.865 31.700 -0.091 0.000 0.782 120 D N 0.117 120.457 120.400 -0.099 0.000 2.218 120 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 120 D C 0.998 177.260 176.300 -0.063 0.000 0.976 120 D CA 0.995 54.952 54.000 -0.072 0.000 0.853 120 D CB -1.009 39.752 40.800 -0.065 0.000 0.939 120 D HN 0.123 nan 8.370 nan 0.000 0.481 121 D N 0.034 120.392 120.400 -0.071 0.000 2.363 121 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 121 D C 0.382 176.672 176.300 -0.016 0.000 1.020 121 D CA 0.141 54.126 54.000 -0.025 0.000 0.892 121 D CB 0.592 41.420 40.800 0.046 0.000 0.900 121 D HN 0.304 nan 8.370 nan 0.000 0.531 122 I N 0.967 121.515 120.570 -0.036 0.000 2.330 122 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 122 I C 0.659 176.752 176.117 -0.041 0.000 1.001 122 I CA -0.658 60.619 61.300 -0.037 0.000 1.193 122 I CB 1.292 39.266 38.000 -0.043 0.000 1.345 122 I HN -0.268 nan 8.210 nan 0.000 0.461 123 S N 8.280 123.954 115.700 -0.043 0.000 2.546 123 S HA 0.082 4.552 4.470 -0.000 0.000 0.290 123 S C -1.189 173.396 174.600 -0.025 0.000 1.290 123 S CA -0.617 57.560 58.200 -0.038 0.000 1.069 123 S CB 0.654 63.823 63.200 -0.050 0.000 0.846 123 S HN 0.391 nan 8.310 nan 0.000 0.495 124 P HA -0.195 nan 4.420 nan 0.000 0.217 124 P C 0.759 178.065 177.300 0.011 0.000 1.162 124 P CA 1.740 64.834 63.100 -0.009 0.000 0.901 124 P CB -0.070 31.627 31.700 -0.005 0.000 0.793 125 D N -1.096 119.331 120.400 0.045 0.000 2.349 125 D HA -0.067 4.573 4.640 -0.000 0.000 0.224 125 D C 1.240 177.700 176.300 0.265 0.000 1.029 125 D CA 0.424 54.504 54.000 0.134 0.000 0.879 125 D CB -0.992 39.925 40.800 0.196 0.000 0.906 125 D HN 0.218 nan 8.370 nan 0.000 0.528 126 V N -3.337 116.658 119.914 0.134 0.000 3.647 126 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 126 V C 1.956 178.055 176.094 0.009 0.000 1.314 126 V CA -0.267 62.122 62.300 0.148 0.000 1.125 126 V CB -0.519 31.336 31.823 0.054 0.000 0.907 126 V HN -0.123 nan 8.190 nan 0.000 0.434 127 R N 1.617 122.097 120.500 -0.034 0.000 2.092 127 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 127 R C 2.459 178.684 176.300 -0.126 0.000 1.119 127 R CA 1.843 57.901 56.100 -0.069 0.000 0.970 127 R CB -0.355 29.911 30.300 -0.057 0.000 0.864 127 R HN 0.850 nan 8.270 nan 0.000 0.440 128 Q N 0.405 120.081 119.800 -0.208 0.000 2.368 128 Q HA -0.109 4.231 4.340 -0.000 0.000 0.210 128 Q C 1.638 177.379 176.000 -0.432 0.000 0.982 128 Q CA 1.427 57.032 55.803 -0.330 0.000 0.884 128 Q CB -0.177 28.279 28.738 -0.469 0.000 0.933 128 Q HN 0.167 nan 8.270 nan 0.000 0.460 129 V N 1.404 121.087 119.914 -0.385 0.000 2.427 129 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 129 V C 1.565 177.622 176.094 -0.062 0.000 1.051 129 V CA 0.917 63.079 62.300 -0.229 0.000 1.048 129 V CB -0.464 31.348 31.823 -0.018 0.000 0.666 129 V HN 0.272 nan 8.190 nan 0.000 0.456 130 L N 1.876 123.064 121.223 -0.057 0.000 2.483 130 L HA 0.186 4.526 4.340 -0.000 0.000 0.276 130 L C -1.637 175.225 176.870 -0.014 0.000 1.213 130 L CA -1.162 53.667 54.840 -0.017 0.000 0.843 130 L CB -0.296 41.747 42.059 -0.028 0.000 1.107 130 L HN 0.182 nan 8.230 nan 0.000 0.487 131 P HA 0.211 nan 4.420 nan 0.000 0.276 131 P C -0.881 176.452 177.300 0.055 0.000 1.244 131 P CA -0.413 62.705 63.100 0.030 0.000 0.801 131 P CB 1.286 33.007 31.700 0.034 0.000 1.006 132 V N -0.876 119.087 119.914 0.082 0.000 2.834 132 V HA 0.812 4.932 4.120 -0.000 0.000 0.313 132 V C 0.055 176.207 176.094 0.097 0.000 1.060 132 V CA -0.563 61.816 62.300 0.131 0.000 0.989 132 V CB 1.137 33.116 31.823 0.259 0.000 1.041 132 V HN 0.812 nan 8.190 nan 0.000 0.459 133 S N 1.499 117.235 115.700 0.059 0.000 2.709 133 S HA 0.700 5.170 4.470 -0.000 0.000 0.302 133 S C 1.076 175.652 174.600 -0.040 0.000 1.127 133 S CA -0.156 58.035 58.200 -0.016 0.000 0.905 133 S CB 1.123 64.256 63.200 -0.112 0.000 1.151 133 S HN 1.539 nan 8.310 nan 0.000 0.510 134 G N 0.525 109.262 108.800 -0.106 0.000 2.469 134 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.220 134 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.220 134 G C 1.433 176.221 174.900 -0.187 0.000 1.136 134 G CA 1.013 46.085 45.100 -0.046 0.000 0.759 134 G HN 1.156 nan 8.290 nan 0.000 0.562 135 A N 1.047 123.540 122.820 -0.546 0.000 1.898 135 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 135 A C 2.092 179.596 177.584 -0.134 0.000 1.181 135 A CA 1.948 53.791 52.037 -0.323 0.000 0.620 135 A CB -0.407 18.368 19.000 -0.376 0.000 0.819 135 A HN 0.287 nan 8.150 nan 0.000 0.442 136 D N 0.074 120.377 120.400 -0.162 0.000 2.133 136 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 136 D C 2.080 178.099 176.300 -0.467 0.000 1.001 136 D CA 1.808 55.667 54.000 -0.235 0.000 0.844 136 D CB -0.543 40.166 40.800 -0.151 0.000 0.944 136 D HN 0.254 nan 8.370 nan 0.000 0.447 137 V N 0.839 120.563 119.914 -0.317 0.000 2.295 137 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 137 V C 2.736 178.829 176.094 -0.002 0.000 1.049 137 V CA 1.016 63.201 62.300 -0.191 0.000 1.024 137 V CB -0.539 31.377 31.823 0.155 0.000 0.648 137 V HN 0.045 nan 8.190 nan 0.000 0.447 138 V N 0.371 120.339 119.914 0.090 0.000 2.295 138 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 138 V C 2.758 178.958 176.094 0.177 0.000 1.049 138 V CA 2.129 64.555 62.300 0.211 0.000 1.024 138 V CB -1.169 30.844 31.823 0.316 0.000 0.648 138 V HN 0.560 nan 8.190 nan 0.000 0.447 139 A N -0.372 122.492 122.820 0.074 0.000 1.883 139 A HA -0.338 3.982 4.320 -0.000 0.000 0.217 139 A C 2.130 179.775 177.584 0.101 0.000 1.186 139 A CA 2.548 54.624 52.037 0.066 0.000 0.624 139 A CB -0.915 18.087 19.000 0.002 0.000 0.822 139 A HN 0.775 nan 8.150 nan 0.000 0.444 140 H N 0.015 119.071 119.070 -0.023 0.000 2.353 140 H HA 0.057 4.612 4.556 -0.000 0.000 0.300 140 H C 2.112 177.536 175.328 0.161 0.000 1.090 140 H CA 1.918 58.009 56.048 0.072 0.000 1.327 140 H CB -0.410 29.411 29.762 0.099 0.000 1.383 140 H HN 0.369 nan 8.280 nan 0.000 0.508 141 A N -0.292 122.534 122.820 0.010 0.000 1.978 141 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 141 A C 2.268 179.949 177.584 0.162 0.000 1.170 141 A CA 2.044 54.110 52.037 0.049 0.000 0.636 141 A CB -0.949 18.160 19.000 0.180 0.000 0.810 141 A HN 0.721 nan 8.150 nan 0.000 0.448 142 H N -0.097 119.031 119.070 0.095 0.000 2.372 142 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 142 H C 2.129 177.540 175.328 0.138 0.000 1.065 142 H CA 1.786 57.895 56.048 0.103 0.000 1.364 142 H CB -0.268 29.402 29.762 -0.153 0.000 1.406 142 H HN 0.491 nan 8.280 nan 0.000 0.521 143 R N -0.245 120.226 120.500 -0.048 0.000 2.073 143 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 143 R C 2.152 178.510 176.300 0.095 0.000 1.134 143 R CA 1.656 57.763 56.100 0.012 0.000 0.952 143 R CB -0.586 29.749 30.300 0.059 0.000 0.850 143 R HN 0.365 nan 8.270 nan 0.000 0.433 144 L N 0.401 121.624 121.223 -0.001 0.000 1.989 144 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 144 L C 2.157 179.177 176.870 0.250 0.000 1.071 144 L CA 1.931 56.811 54.840 0.066 0.000 0.749 144 L CB -0.395 41.630 42.059 -0.057 0.000 0.890 144 L HN 0.313 nan 8.230 nan 0.000 0.431 145 M N -0.867 118.862 119.600 0.215 0.000 2.098 145 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 145 M C 2.043 178.445 176.300 0.171 0.000 1.072 145 M CA 1.799 57.230 55.300 0.217 0.000 1.133 145 M CB -1.610 31.095 32.600 0.175 0.000 1.344 145 M HN 0.364 nan 8.290 nan 0.000 0.414 146 N N -1.024 117.744 118.700 0.115 0.000 2.395 146 N HA 0.019 4.759 4.740 -0.000 0.000 0.175 146 N C 0.588 175.788 175.510 -0.517 0.000 1.029 146 N CA 0.610 53.556 53.050 -0.173 0.000 0.897 146 N CB 0.163 38.562 38.487 -0.148 0.000 0.991 146 N HN 0.165 nan 8.380 nan 0.000 0.441 147 F N -0.435 119.544 119.950 0.049 0.000 2.735 147 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 147 F C 0.878 176.809 175.800 0.219 0.000 1.112 147 F CA -0.181 57.912 58.000 0.155 0.000 1.235 147 F CB 0.492 39.502 39.000 0.018 0.000 1.027 147 F HN -0.068 nan 8.300 nan 0.000 0.528 148 L N -2.579 118.760 121.223 0.193 0.000 2.769 148 L HA 0.104 4.444 4.340 -0.000 0.000 0.175 148 L C 1.585 178.426 176.870 -0.047 0.000 1.099 148 L CA 0.219 55.088 54.840 0.049 0.000 0.876 148 L CB -0.378 41.662 42.059 -0.032 0.000 1.498 148 L HN -0.040 nan 8.230 nan 0.000 0.499 149 Y N 0.444 120.764 120.300 0.034 0.000 2.034 149 Y HA -0.271 4.279 4.550 -0.000 0.000 0.269 149 Y C 2.472 178.368 175.900 -0.007 0.000 1.125 149 Y CA 2.037 60.145 58.100 0.012 0.000 1.097 149 Y CB -0.597 37.870 38.460 0.013 0.000 0.978 149 Y HN -0.168 nan 8.280 nan 0.000 0.480 150 V N -0.287 119.716 119.914 0.149 0.000 2.216 150 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 150 V C 0.976 177.070 176.094 0.001 0.000 1.044 150 V CA 1.501 63.823 62.300 0.037 0.000 0.995 150 V CB -1.119 30.687 31.823 -0.029 0.000 0.633 150 V HN 0.367 nan 8.190 nan 0.000 0.446 151 A N 1.010 123.796 122.820 -0.056 0.000 2.394 151 A HA 0.579 4.899 4.320 -0.000 0.000 0.333 151 A C 0.329 178.047 177.584 0.223 0.000 1.397 151 A CA -0.082 51.987 52.037 0.052 0.000 0.884 151 A CB 0.233 19.229 19.000 -0.008 0.000 1.147 151 A HN 0.500 nan 8.150 nan 0.000 0.505 152 S N 3.050 118.808 115.700 0.097 0.000 2.580 152 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 152 S C -1.449 172.973 174.600 -0.297 0.000 1.329 152 S CA -0.939 57.244 58.200 -0.028 0.000 1.036 152 S CB 0.831 63.973 63.200 -0.096 0.000 0.919 152 S HN 0.445 nan 8.310 nan 0.000 0.515 153 P HA -0.048 nan 4.420 nan 0.000 0.218 153 P C 1.567 178.445 177.300 -0.703 0.000 1.148 153 P CA 1.698 63.827 63.100 -1.618 0.000 0.822 153 P CB -0.538 30.196 31.700 -1.610 0.000 0.784 154 G N 0.342 108.896 108.800 -0.410 0.000 2.402 154 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 154 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 154 G C 1.809 176.618 174.900 -0.152 0.000 1.162 154 G CA 0.232 45.193 45.100 -0.233 0.000 0.777 154 G HN 0.213 nan 8.290 nan 0.000 0.539 155 R N -0.314 120.113 120.500 -0.122 0.000 2.120 155 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 155 R C 2.623 178.911 176.300 -0.020 0.000 1.123 155 R CA 1.598 57.668 56.100 -0.050 0.000 0.975 155 R CB -0.318 29.972 30.300 -0.016 0.000 0.866 155 R HN 0.292 nan 8.270 nan 0.000 0.446 156 T N 0.861 115.399 114.554 -0.027 0.000 2.901 156 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 156 T C 1.699 176.416 174.700 0.029 0.000 1.035 156 T CA 0.587 62.729 62.100 0.069 0.000 1.142 156 T CB 0.110 69.146 68.868 0.279 0.000 0.869 156 T HN 0.092 nan 8.240 nan 0.000 0.442 157 L N 0.637 121.826 121.223 -0.057 0.000 2.478 157 L HA 0.249 4.589 4.340 -0.000 0.000 0.223 157 L C 1.448 178.295 176.870 -0.039 0.000 1.140 157 L CA 0.304 55.120 54.840 -0.040 0.000 0.842 157 L CB -0.418 41.587 42.059 -0.091 0.000 0.953 157 L HN 0.477 nan 8.230 nan 0.000 0.452 158 G N 0.793 109.565 108.800 -0.047 0.000 2.370 158 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.268 158 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.268 158 G C -0.145 174.726 174.900 -0.049 0.000 1.122 158 G CA 0.198 45.277 45.100 -0.036 0.000 0.963 158 G HN 0.445 nan 8.290 nan 0.000 0.500 159 E N -1.239 118.919 120.200 -0.071 0.000 3.176 159 E HA 0.808 5.158 4.350 -0.000 0.000 0.127 159 E C 0.565 177.118 176.600 -0.078 0.000 0.963 159 E CA -0.124 56.232 56.400 -0.073 0.000 0.818 159 E CB 1.029 30.676 29.700 -0.088 0.000 2.051 159 E HN 1.686 nan 8.360 nan 0.000 0.408 160 G N 0.375 109.122 108.800 -0.089 0.000 2.362 160 G HA2 0.117 4.077 3.960 -0.000 0.000 0.656 160 G HA3 0.117 4.077 3.960 -0.000 0.000 0.656 160 G C -1.898 172.959 174.900 -0.071 0.000 1.376 160 G CA -0.860 44.190 45.100 -0.084 0.000 0.971 160 G HN 0.278 nan 8.290 nan 0.000 0.636 161 D N 1.063 121.422 120.400 -0.069 0.000 2.193 161 D HA 0.654 5.294 4.640 -0.000 0.000 0.249 161 D C -1.253 175.020 176.300 -0.045 0.000 1.034 161 D CA -0.435 53.529 54.000 -0.059 0.000 0.902 161 D CB 0.729 41.491 40.800 -0.064 0.000 1.182 161 D HN 0.444 nan 8.370 nan 0.000 0.436 162 P HA 0.049 nan 4.420 nan 0.000 0.273 162 P C -2.075 175.209 177.300 -0.027 0.000 1.237 162 P CA -0.647 62.435 63.100 -0.031 0.000 0.813 162 P CB -0.574 31.109 31.700 -0.029 0.000 0.930 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 163 P CB 0.000 31.692 31.700 -0.014 0.000 0.726