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 2chp_1_D DATA FIRST_RESID 9 DATA SEQUENCE NQTLVENSLN TQLSNWFLLY SKLHRFHWYV KGPHFFTLHE KFEELYDHAA DATA SEQUENCE ETVDTIAERL LAIGGQPVAT VKEYTEHASI TDGGNETSAS EMVQALVNDY DATA SEQUENCE KQISSESKFV IGLAEENQDN ATADLFVGLI EEVEKQVWML SSYLG 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.496 175.510 -0.023 0.000 1.280 9 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 9 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 10 Q N 1.062 120.854 119.800 -0.013 0.000 2.096 10 Q HA 0.202 4.542 4.340 -0.000 0.000 0.197 10 Q C 1.339 177.335 176.000 -0.007 0.000 0.964 10 Q CA 2.244 58.040 55.803 -0.012 0.000 0.838 10 Q CB -0.492 28.242 28.738 -0.006 0.000 0.906 10 Q HN 0.252 nan 8.270 nan 0.000 0.444 11 T N 0.897 115.451 114.554 -0.000 0.000 2.915 11 T HA -0.011 4.339 4.350 -0.000 0.000 0.269 11 T C 1.551 176.258 174.700 0.011 0.000 1.071 11 T CA 0.939 63.044 62.100 0.008 0.000 1.132 11 T CB -0.120 68.756 68.868 0.013 0.000 0.878 11 T HN 0.206 nan 8.240 nan 0.000 0.479 12 L N 0.325 121.549 121.223 0.003 0.000 2.027 12 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 12 L C 2.612 179.466 176.870 -0.026 0.000 1.074 12 L CA 0.867 55.708 54.840 0.002 0.000 0.745 12 L CB -0.594 41.461 42.059 -0.007 0.000 0.898 12 L HN 0.131 nan 8.230 nan 0.000 0.433 13 V N 0.042 119.926 119.914 -0.050 0.000 2.255 13 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 13 V C 2.389 178.463 176.094 -0.033 0.000 1.051 13 V CA 1.996 64.252 62.300 -0.073 0.000 1.018 13 V CB -0.537 31.246 31.823 -0.066 0.000 0.641 13 V HN 0.467 nan 8.190 nan 0.000 0.445 14 E N 0.295 120.492 120.200 -0.006 0.000 2.085 14 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 14 E C 2.095 178.714 176.600 0.031 0.000 0.994 14 E CA 1.519 57.928 56.400 0.015 0.000 0.801 14 E CB -0.291 29.418 29.700 0.015 0.000 0.743 14 E HN 0.594 nan 8.360 nan 0.000 0.453 15 N N 0.561 119.285 118.700 0.040 0.000 2.188 15 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 15 N C 2.040 177.599 175.510 0.082 0.000 1.018 15 N CA 1.553 54.648 53.050 0.075 0.000 0.858 15 N CB -0.372 38.165 38.487 0.083 0.000 0.989 15 N HN 0.163 nan 8.380 nan 0.000 0.426 16 S N 0.554 116.279 115.700 0.042 0.000 2.383 16 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 16 S C 2.000 176.613 174.600 0.021 0.000 1.026 16 S CA 0.514 58.731 58.200 0.028 0.000 0.981 16 S CB -0.408 62.762 63.200 -0.051 0.000 0.818 16 S HN 0.035 nan 8.310 nan 0.000 0.472 17 L N 2.569 123.806 121.223 0.023 0.000 2.093 17 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 17 L C 2.363 179.322 176.870 0.148 0.000 1.085 17 L CA 1.575 56.480 54.840 0.107 0.000 0.755 17 L CB -1.270 40.865 42.059 0.128 0.000 0.904 17 L HN 0.402 nan 8.230 nan 0.000 0.435 18 N N -1.680 117.083 118.700 0.106 0.000 2.166 18 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 18 N C 1.545 177.147 175.510 0.154 0.000 1.019 18 N CA 1.554 54.660 53.050 0.093 0.000 0.856 18 N CB -0.005 38.482 38.487 0.000 0.000 0.993 18 N HN 0.308 nan 8.380 nan 0.000 0.426 19 T N 0.710 115.370 114.554 0.177 0.000 2.777 19 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 19 T C 1.744 176.556 174.700 0.187 0.000 1.040 19 T CA 0.899 63.111 62.100 0.188 0.000 1.141 19 T CB -0.079 68.882 68.868 0.155 0.000 0.868 19 T HN 0.197 nan 8.240 nan 0.000 0.444 20 Q N 0.635 120.568 119.800 0.223 0.000 2.119 20 Q HA 0.037 4.377 4.340 -0.000 0.000 0.201 20 Q C 2.404 178.648 176.000 0.406 0.000 0.972 20 Q CA 0.802 56.810 55.803 0.342 0.000 0.847 20 Q CB -0.840 28.197 28.738 0.497 0.000 0.903 20 Q HN 0.404 nan 8.270 nan 0.000 0.433 21 L N 0.822 122.229 121.223 0.305 0.000 2.046 21 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 21 L C 2.063 179.011 176.870 0.132 0.000 1.077 21 L CA 1.833 56.812 54.840 0.231 0.000 0.747 21 L CB -0.774 41.387 42.059 0.171 0.000 0.896 21 L HN -0.002 nan 8.230 nan 0.000 0.432 22 S N 0.296 116.082 115.700 0.144 0.000 2.370 22 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 22 S C 1.760 176.384 174.600 0.040 0.000 1.033 22 S CA 1.434 59.691 58.200 0.096 0.000 1.011 22 S CB -0.631 62.732 63.200 0.271 0.000 0.852 22 S HN 0.561 nan 8.310 nan 0.000 0.457 23 N N 0.381 119.115 118.700 0.056 0.000 2.120 23 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 23 N C 1.304 176.711 175.510 -0.172 0.000 1.024 23 N CA 1.071 54.073 53.050 -0.080 0.000 0.852 23 N CB -0.407 37.991 38.487 -0.148 0.000 1.003 23 N HN 0.548 nan 8.380 nan 0.000 0.424 24 W N 0.139 121.437 121.300 -0.004 0.000 2.388 24 W HA 0.039 4.699 4.660 -0.000 0.000 0.294 24 W C 2.094 178.570 176.519 -0.072 0.000 1.212 24 W CA 0.113 57.440 57.345 -0.030 0.000 1.271 24 W CB -0.665 28.774 29.460 -0.036 0.000 1.126 24 W HN -0.012 nan 8.180 nan 0.000 0.535 25 F N 0.185 120.074 119.950 -0.102 0.000 2.186 25 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 25 F C 2.058 177.788 175.800 -0.116 0.000 1.090 25 F CA 1.492 59.337 58.000 -0.257 0.000 1.307 25 F CB -0.298 38.200 39.000 -0.837 0.000 1.019 25 F HN -0.281 nan 8.300 nan 0.000 0.489 26 L N -0.662 120.608 121.223 0.078 0.000 2.141 26 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 26 L C 2.312 179.120 176.870 -0.103 0.000 1.094 26 L CA 0.566 55.422 54.840 0.027 0.000 0.763 26 L CB -0.690 41.380 42.059 0.017 0.000 0.908 26 L HN 0.243 nan 8.230 nan 0.000 0.437 27 L N -0.634 120.499 121.223 -0.149 0.000 2.017 27 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 27 L C 2.491 179.271 176.870 -0.150 0.000 1.073 27 L CA 1.714 56.416 54.840 -0.229 0.000 0.745 27 L CB -0.762 41.092 42.059 -0.342 0.000 0.894 27 L HN 0.147 nan 8.230 nan 0.000 0.432 28 Y N -0.579 119.606 120.300 -0.191 0.000 2.102 28 Y HA -0.393 4.157 4.550 -0.000 0.000 0.280 28 Y C 2.957 178.709 175.900 -0.245 0.000 1.178 28 Y CA 2.333 60.309 58.100 -0.207 0.000 1.146 28 Y CB -0.539 37.671 38.460 -0.416 0.000 0.968 28 Y HN 0.367 nan 8.280 nan 0.000 0.504 29 S N -0.219 115.335 115.700 -0.243 0.000 2.359 29 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 29 S C 2.187 176.577 174.600 -0.349 0.000 1.035 29 S CA 1.913 59.938 58.200 -0.292 0.000 1.018 29 S CB -0.556 62.582 63.200 -0.104 0.000 0.876 29 S HN 0.590 nan 8.310 nan 0.000 0.448 30 K N 0.168 120.333 120.400 -0.392 0.000 2.097 30 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 30 K C 2.175 178.251 176.600 -0.873 0.000 1.049 30 K CA 1.293 57.192 56.287 -0.646 0.000 0.933 30 K CB -0.261 31.837 32.500 -0.670 0.000 0.717 30 K HN 0.407 nan 8.250 nan 0.000 0.442 31 L N 0.098 120.960 121.223 -0.601 0.000 2.131 31 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 31 L C 2.180 178.804 176.870 -0.410 0.000 1.092 31 L CA 1.250 55.813 54.840 -0.463 0.000 0.759 31 L CB -0.421 41.532 42.059 -0.178 0.000 0.903 31 L HN 0.288 nan 8.230 nan 0.000 0.435 32 H N -0.871 117.783 119.070 -0.694 0.000 2.321 32 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 32 H C 2.355 177.127 175.328 -0.928 0.000 1.087 32 H CA 1.736 57.137 56.048 -1.079 0.000 1.319 32 H CB -0.100 28.786 29.762 -1.460 0.000 1.379 32 H HN 0.146 nan 8.280 nan 0.000 0.501 33 R N 0.278 120.559 120.500 -0.366 0.000 2.096 33 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 33 R C 1.839 178.335 176.300 0.327 0.000 1.139 33 R CA 1.858 58.018 56.100 0.100 0.000 0.952 33 R CB -0.432 29.876 30.300 0.014 0.000 0.854 33 R HN 0.357 nan 8.270 nan 0.000 0.436 34 F N -1.211 118.688 119.950 -0.085 0.000 2.186 34 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 34 F C 2.503 178.429 175.800 0.209 0.000 1.090 34 F CA 0.775 58.701 58.000 -0.123 0.000 1.307 34 F CB -0.385 38.120 39.000 -0.825 0.000 1.019 34 F HN 0.307 nan 8.300 nan 0.000 0.489 35 H N -0.319 118.874 119.070 0.205 0.000 2.352 35 H HA -0.222 4.334 4.556 -0.000 0.000 0.299 35 H C 1.888 177.459 175.328 0.405 0.000 1.097 35 H CA 2.186 58.373 56.048 0.231 0.000 1.311 35 H CB -0.297 29.373 29.762 -0.154 0.000 1.377 35 H HN 0.138 nan 8.280 nan 0.000 0.504 36 W N -0.793 120.674 121.300 0.279 0.000 2.476 36 W HA -0.007 4.653 4.660 -0.000 0.000 0.281 36 W C 1.173 177.647 176.519 -0.074 0.000 1.230 36 W CA 0.588 57.956 57.345 0.039 0.000 1.287 36 W CB -0.760 28.673 29.460 -0.044 0.000 1.108 36 W HN 0.325 nan 8.180 nan 0.000 0.567 37 Y N -1.201 119.362 120.300 0.438 0.000 2.442 37 Y HA 0.198 4.748 4.550 -0.000 0.000 0.250 37 Y C 1.078 177.140 175.900 0.270 0.000 1.113 37 Y CA -0.423 57.863 58.100 0.310 0.000 1.273 37 Y CB -0.367 38.256 38.460 0.271 0.000 1.138 37 Y HN -0.466 nan 8.280 nan 0.000 0.522 38 V N 3.697 123.875 119.914 0.440 0.000 2.814 38 V HA 0.042 4.162 4.120 -0.000 0.000 0.307 38 V C -0.025 176.290 176.094 0.369 0.000 1.089 38 V CA 0.294 62.815 62.300 0.369 0.000 1.212 38 V CB 0.149 32.204 31.823 0.387 0.000 0.912 38 V HN 0.437 nan 8.190 nan 0.000 0.497 39 K N 4.975 125.533 120.400 0.263 0.000 2.499 39 K HA 0.890 5.210 4.320 -0.000 0.000 0.277 39 K C -0.184 176.499 176.600 0.139 0.000 1.025 39 K CA -0.343 56.052 56.287 0.180 0.000 0.900 39 K CB 1.891 34.446 32.500 0.092 0.000 1.494 39 K HN 1.695 nan 8.250 nan 0.000 0.442 40 G N 0.373 109.210 108.800 0.061 0.000 2.655 40 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.680 40 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.680 40 G C -2.126 172.778 174.900 0.007 0.000 1.302 40 G CA -0.397 44.726 45.100 0.038 0.000 0.872 40 G HN 0.473 nan 8.290 nan 0.000 0.540 41 P HA 0.011 nan 4.420 nan 0.000 0.234 41 P C 0.679 177.819 177.300 -0.267 0.000 1.167 41 P CA 1.125 64.115 63.100 -0.184 0.000 0.763 41 P CB -0.066 31.483 31.700 -0.252 0.000 0.835 42 H N -2.229 116.916 119.070 0.125 0.000 2.517 42 H HA 0.130 4.686 4.556 -0.000 0.000 0.282 42 H C 1.468 176.825 175.328 0.049 0.000 1.023 42 H CA -0.425 55.695 56.048 0.120 0.000 1.169 42 H CB -0.518 29.355 29.762 0.185 0.000 1.454 42 H HN 0.101 nan 8.280 nan 0.000 0.556 43 F N 1.457 121.372 119.950 -0.059 0.000 2.063 43 F HA -0.333 4.194 4.527 -0.000 0.000 0.298 43 F C 1.595 177.257 175.800 -0.230 0.000 1.105 43 F CA 1.640 59.510 58.000 -0.217 0.000 1.215 43 F CB -0.508 38.217 39.000 -0.460 0.000 0.972 43 F HN -0.043 nan 8.300 nan 0.000 0.483 44 F N 0.152 120.115 119.950 0.022 0.000 2.146 44 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 44 F C 2.612 178.313 175.800 -0.164 0.000 1.096 44 F CA 1.800 59.751 58.000 -0.080 0.000 1.275 44 F CB -1.473 37.579 39.000 0.087 0.000 1.008 44 F HN -0.120 nan 8.300 nan 0.000 0.480 45 T N 0.576 115.156 114.554 0.044 0.000 2.708 45 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 45 T C 2.186 176.727 174.700 -0.265 0.000 1.037 45 T CA 1.304 63.375 62.100 -0.048 0.000 1.146 45 T CB -0.449 68.440 68.868 0.034 0.000 0.865 45 T HN 0.142 nan 8.240 nan 0.000 0.435 46 L N -0.343 120.638 121.223 -0.403 0.000 2.095 46 L HA 0.027 4.367 4.340 -0.000 0.000 0.204 46 L C 2.525 178.822 176.870 -0.954 0.000 1.080 46 L CA 1.192 55.528 54.840 -0.840 0.000 0.759 46 L CB -0.585 40.995 42.059 -0.798 0.000 0.914 46 L HN 0.310 nan 8.230 nan 0.000 0.439 47 H N 0.796 119.415 119.070 -0.750 0.000 2.319 47 H HA -0.227 4.329 4.556 -0.000 0.000 0.297 47 H C 2.092 177.299 175.328 -0.203 0.000 1.097 47 H CA 2.316 58.046 56.048 -0.531 0.000 1.285 47 H CB 0.139 29.245 29.762 -1.093 0.000 1.368 47 H HN 0.313 nan 8.280 nan 0.000 0.495 48 E N -0.380 119.658 120.200 -0.270 0.000 2.047 48 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 48 E C 2.229 178.661 176.600 -0.280 0.000 0.987 48 E CA 1.081 57.346 56.400 -0.224 0.000 0.799 48 E CB -0.003 29.638 29.700 -0.098 0.000 0.752 48 E HN 0.233 nan 8.360 nan 0.000 0.449 49 K N 1.000 121.204 120.400 -0.326 0.000 2.063 49 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 49 K C 1.620 178.109 176.600 -0.186 0.000 1.048 49 K CA 1.492 57.610 56.287 -0.283 0.000 0.928 49 K CB -0.448 31.845 32.500 -0.344 0.000 0.713 49 K HN 0.147 nan 8.250 nan 0.000 0.442 50 F N 0.428 120.254 119.950 -0.206 0.000 2.216 50 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 50 F C 2.423 177.863 175.800 -0.600 0.000 1.085 50 F CA 0.922 58.786 58.000 -0.228 0.000 1.326 50 F CB -0.129 38.824 39.000 -0.080 0.000 1.027 50 F HN 0.282 nan 8.300 nan 0.000 0.497 51 E N 1.035 120.795 120.200 -0.734 0.000 2.047 51 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 51 E C 1.891 177.903 176.600 -0.980 0.000 0.987 51 E CA 1.430 56.915 56.400 -1.525 0.000 0.799 51 E CB -0.052 28.969 29.700 -1.132 0.000 0.752 51 E HN 0.454 nan 8.360 nan 0.000 0.449 52 E N 0.421 120.340 120.200 -0.469 0.000 2.085 52 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 52 E C 2.282 178.808 176.600 -0.124 0.000 0.994 52 E CA 1.245 57.501 56.400 -0.241 0.000 0.801 52 E CB -0.098 29.511 29.700 -0.153 0.000 0.743 52 E HN 0.347 nan 8.360 nan 0.000 0.453 53 L N 0.572 121.750 121.223 -0.075 0.000 2.083 53 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 53 L C 2.673 179.676 176.870 0.222 0.000 1.083 53 L CA 1.159 56.082 54.840 0.140 0.000 0.752 53 L CB -0.622 41.578 42.059 0.235 0.000 0.899 53 L HN 0.329 nan 8.230 nan 0.000 0.433 54 Y N -1.125 119.182 120.300 0.012 0.000 2.373 54 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 54 Y C 1.942 177.927 175.900 0.142 0.000 1.129 54 Y CA 0.306 58.404 58.100 -0.005 0.000 1.226 54 Y CB -1.127 37.105 38.460 -0.381 0.000 1.000 54 Y HN 0.078 nan 8.280 nan 0.000 0.549 55 D N 0.103 120.644 120.400 0.236 0.000 2.097 55 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 55 D C 2.201 178.611 176.300 0.183 0.000 0.989 55 D CA 1.859 55.989 54.000 0.216 0.000 0.827 55 D CB -0.713 40.120 40.800 0.054 0.000 0.966 55 D HN 0.631 nan 8.370 nan 0.000 0.456 56 H N 0.635 119.757 119.070 0.087 0.000 2.353 56 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 56 H C 1.801 177.170 175.328 0.069 0.000 1.090 56 H CA 1.670 57.751 56.048 0.054 0.000 1.327 56 H CB 0.178 29.977 29.762 0.062 0.000 1.383 56 H HN 0.067 nan 8.280 nan 0.000 0.508 57 A N 1.239 124.143 122.820 0.140 0.000 1.902 57 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 57 A C 2.709 180.296 177.584 0.005 0.000 1.181 57 A CA 1.734 53.900 52.037 0.215 0.000 0.623 57 A CB -1.033 18.274 19.000 0.512 0.000 0.818 57 A HN 0.594 nan 8.150 nan 0.000 0.443 58 A N -0.246 122.601 122.820 0.045 0.000 1.930 58 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 58 A C 1.895 179.376 177.584 -0.171 0.000 1.175 58 A CA 1.618 53.554 52.037 -0.168 0.000 0.627 58 A CB -0.495 18.420 19.000 -0.141 0.000 0.815 58 A HN 0.636 nan 8.150 nan 0.000 0.443 59 E N -0.701 119.405 120.200 -0.157 0.000 2.077 59 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 59 E C 2.077 178.495 176.600 -0.304 0.000 0.989 59 E CA 1.672 57.960 56.400 -0.188 0.000 0.800 59 E CB -0.322 29.288 29.700 -0.150 0.000 0.746 59 E HN 0.608 nan 8.360 nan 0.000 0.452 60 T N 0.840 115.091 114.554 -0.505 0.000 2.708 60 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 60 T C 2.116 176.527 174.700 -0.481 0.000 1.037 60 T CA 1.089 62.761 62.100 -0.715 0.000 1.146 60 T CB -0.333 67.668 68.868 -1.446 0.000 0.865 60 T HN -0.031 nan 8.240 nan 0.000 0.435 61 V N 1.972 121.707 119.914 -0.299 0.000 2.252 61 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 61 V C 2.471 178.502 176.094 -0.106 0.000 1.056 61 V CA 2.249 64.478 62.300 -0.120 0.000 1.022 61 V CB -0.633 31.151 31.823 -0.064 0.000 0.641 61 V HN 0.480 nan 8.190 nan 0.000 0.445 62 D N -0.701 119.624 120.400 -0.125 0.000 2.144 62 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 62 D C 2.195 178.434 176.300 -0.102 0.000 0.978 62 D CA 1.739 55.686 54.000 -0.088 0.000 0.833 62 D CB -0.123 40.628 40.800 -0.082 0.000 0.961 62 D HN 0.421 nan 8.370 nan 0.000 0.470 63 T N 0.052 114.511 114.554 -0.158 0.000 2.777 63 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 63 T C 2.095 176.706 174.700 -0.147 0.000 1.040 63 T CA 0.879 62.882 62.100 -0.163 0.000 1.141 63 T CB -0.178 68.554 68.868 -0.228 0.000 0.868 63 T HN 0.186 nan 8.240 nan 0.000 0.444 64 I N 1.463 121.930 120.570 -0.172 0.000 2.127 64 I HA -0.207 3.962 4.170 -0.000 0.000 0.241 64 I C 2.978 179.097 176.117 0.003 0.000 1.075 64 I CA 1.275 62.531 61.300 -0.073 0.000 1.334 64 I CB -0.591 37.396 38.000 -0.022 0.000 1.040 64 I HN 0.186 nan 8.210 nan 0.000 0.405 65 A N 0.477 123.296 122.820 -0.001 0.000 1.883 65 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 65 A C 2.227 179.814 177.584 0.004 0.000 1.186 65 A CA 1.894 53.942 52.037 0.018 0.000 0.624 65 A CB -0.644 18.369 19.000 0.021 0.000 0.822 65 A HN 0.488 nan 8.150 nan 0.000 0.444 66 E N -1.235 118.955 120.200 -0.017 0.000 2.208 66 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 66 E C 2.242 178.836 176.600 -0.010 0.000 0.988 66 E CA 0.945 57.334 56.400 -0.017 0.000 0.828 66 E CB -0.094 29.589 29.700 -0.029 0.000 0.763 66 E HN 0.487 nan 8.360 nan 0.000 0.478 67 R N 1.553 122.048 120.500 -0.009 0.000 2.075 67 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 67 R C 2.186 178.503 176.300 0.029 0.000 1.126 67 R CA 0.913 57.019 56.100 0.010 0.000 0.963 67 R CB -0.741 29.571 30.300 0.020 0.000 0.858 67 R HN 0.160 nan 8.270 nan 0.000 0.435 68 L N -0.143 121.105 121.223 0.041 0.000 2.013 68 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 68 L C 1.727 178.609 176.870 0.020 0.000 1.073 68 L CA 1.341 56.205 54.840 0.039 0.000 0.753 68 L CB -0.365 41.720 42.059 0.044 0.000 0.890 68 L HN 0.290 nan 8.230 nan 0.000 0.432 69 L N -0.148 121.082 121.223 0.012 0.000 2.012 69 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 69 L C 2.879 179.751 176.870 0.003 0.000 1.073 69 L CA 2.181 57.024 54.840 0.004 0.000 0.748 69 L CB -1.848 40.211 42.059 -0.000 0.000 0.891 69 L HN 0.288 nan 8.230 nan 0.000 0.431 70 A N -0.065 122.757 122.820 0.004 0.000 2.019 70 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 70 A C 2.015 179.602 177.584 0.005 0.000 1.164 70 A CA 1.605 53.643 52.037 0.002 0.000 0.644 70 A CB -0.728 18.273 19.000 0.001 0.000 0.805 70 A HN 0.593 nan 8.150 nan 0.000 0.449 71 I N -5.048 115.527 120.570 0.009 0.000 3.793 71 I HA 0.447 4.616 4.170 -0.000 0.000 0.315 71 I C 1.134 177.254 176.117 0.006 0.000 1.275 71 I CA 0.723 62.028 61.300 0.009 0.000 1.214 71 I CB -0.077 37.931 38.000 0.013 0.000 1.018 71 I HN 0.338 nan 8.210 nan 0.000 0.439 72 G N 1.026 109.829 108.800 0.005 0.000 2.144 72 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 72 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 72 G C 0.424 175.326 174.900 0.002 0.000 0.988 72 G CA -0.260 44.841 45.100 0.002 0.000 0.659 72 G HN 0.826 nan 8.290 nan 0.000 0.522 73 G N -1.212 107.591 108.800 0.005 0.000 2.535 73 G HA2 0.585 4.545 3.960 -0.000 0.000 0.303 73 G HA3 0.585 4.545 3.960 -0.000 0.000 0.303 73 G C -0.327 174.572 174.900 -0.001 0.000 1.237 73 G CA -0.335 44.768 45.100 0.004 0.000 0.986 73 G HN 0.245 nan 8.290 nan 0.000 0.494 74 Q N 1.091 120.887 119.800 -0.006 0.000 2.464 74 Q HA 0.262 4.601 4.340 -0.000 0.000 0.256 74 Q C -2.488 173.495 176.000 -0.028 0.000 1.020 74 Q CA -1.592 54.200 55.803 -0.018 0.000 0.716 74 Q CB 2.225 30.949 28.738 -0.022 0.000 1.230 74 Q HN 0.379 nan 8.270 nan 0.000 0.494 75 P HA -0.002 nan 4.420 nan 0.000 0.271 75 P C 0.361 177.624 177.300 -0.062 0.000 1.216 75 P CA -0.176 62.914 63.100 -0.017 0.000 0.771 75 P CB 0.666 32.375 31.700 0.015 0.000 0.864 76 V N -0.041 119.811 119.914 -0.103 0.000 2.999 76 V HA 0.462 4.582 4.120 -0.000 0.000 0.307 76 V C 0.823 176.807 176.094 -0.183 0.000 1.084 76 V CA 0.368 62.545 62.300 -0.206 0.000 1.155 76 V CB -0.038 31.577 31.823 -0.347 0.000 0.975 76 V HN 0.756 nan 8.190 nan 0.000 0.490 77 A N 2.247 124.817 122.820 -0.416 0.000 2.536 77 A HA 0.553 4.873 4.320 -0.000 0.000 0.220 77 A C 0.333 177.600 177.584 -0.528 0.000 0.949 77 A CA 0.331 52.139 52.037 -0.383 0.000 1.224 77 A CB -0.402 18.505 19.000 -0.155 0.000 1.202 77 A HN 1.673 nan 8.150 nan 0.000 0.448 78 T N -2.936 111.127 114.554 -0.818 0.000 2.903 78 T HA 0.507 4.857 4.350 -0.000 0.000 0.299 78 T C 1.065 175.271 174.700 -0.823 0.000 1.093 78 T CA 0.057 61.791 62.100 -0.611 0.000 1.002 78 T CB 1.251 69.918 68.868 -0.336 0.000 1.127 78 T HN 1.122 nan 8.240 nan 0.000 0.488 79 V N -0.105 119.563 119.914 -0.410 0.000 2.626 79 V HA -0.017 4.103 4.120 -0.000 0.000 0.252 79 V C 2.375 178.409 176.094 -0.101 0.000 1.067 79 V CA 1.701 63.904 62.300 -0.162 0.000 1.081 79 V CB -1.090 30.760 31.823 0.044 0.000 0.686 79 V HN 0.992 nan 8.190 nan 0.000 0.468 80 K N 0.635 120.956 120.400 -0.132 0.000 2.025 80 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 80 K C 2.200 178.770 176.600 -0.049 0.000 1.049 80 K CA 1.877 58.126 56.287 -0.062 0.000 0.933 80 K CB -0.216 32.248 32.500 -0.059 0.000 0.714 80 K HN 0.643 nan 8.250 nan 0.000 0.438 81 E N -0.433 119.683 120.200 -0.139 0.000 2.085 81 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 81 E C 1.978 178.613 176.600 0.058 0.000 0.994 81 E CA 1.485 57.855 56.400 -0.051 0.000 0.801 81 E CB -0.167 29.374 29.700 -0.264 0.000 0.743 81 E HN 0.357 nan 8.360 nan 0.000 0.453 82 Y N 0.902 121.196 120.300 -0.009 0.000 2.181 82 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 82 Y C 2.688 178.630 175.900 0.070 0.000 1.146 82 Y CA 1.277 59.387 58.100 0.017 0.000 1.164 82 Y CB -1.206 37.228 38.460 -0.043 0.000 0.982 82 Y HN 0.004 nan 8.280 nan 0.000 0.515 83 T N -0.053 114.619 114.554 0.197 0.000 2.684 83 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 83 T C 1.646 176.401 174.700 0.092 0.000 1.036 83 T CA 1.744 63.917 62.100 0.121 0.000 1.148 83 T CB -0.294 68.619 68.868 0.075 0.000 0.863 83 T HN 0.437 nan 8.240 nan 0.000 0.436 84 E N -0.089 120.165 120.200 0.089 0.000 2.265 84 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 84 E C 1.850 178.395 176.600 -0.092 0.000 0.996 84 E CA 0.802 57.204 56.400 0.003 0.000 0.832 84 E CB -0.018 29.677 29.700 -0.009 0.000 0.756 84 E HN 0.638 nan 8.360 nan 0.000 0.491 85 H N -1.219 117.883 119.070 0.055 0.000 2.885 85 H HA 0.308 4.864 4.556 -0.000 0.000 0.260 85 H C 0.576 175.948 175.328 0.074 0.000 0.985 85 H CA 0.127 56.214 56.048 0.065 0.000 1.210 85 H CB 0.670 30.483 29.762 0.084 0.000 1.466 85 H HN 0.007 nan 8.280 nan 0.000 0.493 86 A N 1.247 124.177 122.820 0.183 0.000 2.386 86 A HA 0.179 4.499 4.320 -0.000 0.000 0.248 86 A C 1.348 178.968 177.584 0.059 0.000 1.082 86 A CA 0.380 52.486 52.037 0.116 0.000 0.789 86 A CB 0.312 19.371 19.000 0.098 0.000 1.025 86 A HN 0.383 nan 8.150 nan 0.000 0.490 87 S N 0.408 116.129 115.700 0.035 0.000 2.524 87 S HA 0.272 4.742 4.470 -0.000 0.000 0.215 87 S C 0.563 175.154 174.600 -0.015 0.000 0.986 87 S CA 0.375 58.581 58.200 0.010 0.000 0.911 87 S CB -0.899 62.309 63.200 0.014 0.000 0.805 87 S HN 0.884 nan 8.310 nan 0.000 0.501 88 I N -1.635 118.917 120.570 -0.030 0.000 3.449 88 I HA 0.804 4.974 4.170 -0.000 0.000 0.294 88 I C -0.336 175.757 176.117 -0.040 0.000 1.163 88 I CA -0.892 60.375 61.300 -0.055 0.000 1.010 88 I CB 1.789 39.722 38.000 -0.111 0.000 1.307 88 I HN -0.054 nan 8.210 nan 0.000 0.518 89 T N -0.280 114.242 114.554 -0.053 0.000 2.906 89 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 89 T C -0.106 174.552 174.700 -0.071 0.000 1.075 89 T CA -0.336 61.741 62.100 -0.038 0.000 1.005 89 T CB 1.420 70.275 68.868 -0.023 0.000 1.136 89 T HN 0.858 nan 8.240 nan 0.000 0.498 90 D N 1.108 121.474 120.400 -0.057 0.000 2.339 90 D HA 0.181 4.821 4.640 -0.000 0.000 0.217 90 D C 1.034 177.281 176.300 -0.088 0.000 1.050 90 D CA -0.233 53.704 54.000 -0.105 0.000 0.856 90 D CB -0.399 40.352 40.800 -0.082 0.000 0.922 90 D HN 0.582 nan 8.370 nan 0.000 0.518 91 G N -0.757 108.017 108.800 -0.044 0.000 2.653 91 G HA2 0.509 4.469 3.960 -0.000 0.000 0.265 91 G HA3 0.509 4.469 3.960 -0.000 0.000 0.265 91 G C 0.333 175.223 174.900 -0.016 0.000 1.237 91 G CA 0.114 45.199 45.100 -0.024 0.000 0.946 91 G HN 0.619 nan 8.290 nan 0.000 0.522 92 G N -1.211 107.590 108.800 0.002 0.000 2.333 92 G HA2 0.086 4.045 3.960 -0.000 0.000 0.330 92 G HA3 0.086 4.045 3.960 -0.000 0.000 0.330 92 G C -0.480 174.435 174.900 0.025 0.000 1.465 92 G CA -0.617 44.496 45.100 0.022 0.000 0.996 92 G HN 0.571 nan 8.290 nan 0.000 0.655 93 N N 0.263 118.976 118.700 0.021 0.000 2.401 93 N HA 0.181 4.921 4.740 -0.000 0.000 0.264 93 N C -0.316 175.197 175.510 0.004 0.000 1.238 93 N CA -0.057 52.996 53.050 0.005 0.000 0.889 93 N CB 1.029 39.514 38.487 -0.003 0.000 1.196 93 N HN 0.568 nan 8.380 nan 0.000 0.511 94 E N -0.144 120.071 120.200 0.026 0.000 2.415 94 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 94 E C 0.715 177.295 176.600 -0.033 0.000 0.995 94 E CA 0.593 56.976 56.400 -0.027 0.000 0.915 94 E CB 0.943 30.579 29.700 -0.106 0.000 0.951 94 E HN 0.037 nan 8.360 nan 0.000 0.449 95 T N 0.106 114.637 114.554 -0.038 0.000 3.125 95 T HA 0.033 4.383 4.350 -0.000 0.000 0.252 95 T C 0.570 175.276 174.700 0.009 0.000 0.981 95 T CA 0.279 62.377 62.100 -0.003 0.000 1.069 95 T CB 0.241 69.114 68.868 0.007 0.000 1.091 95 T HN 0.534 nan 8.240 nan 0.000 0.460 96 S N 1.314 117.011 115.700 -0.005 0.000 2.614 96 S HA 0.643 5.113 4.470 -0.000 0.000 0.265 96 S C 1.695 176.292 174.600 -0.004 0.000 1.303 96 S CA -0.085 58.126 58.200 0.019 0.000 1.000 96 S CB 1.204 64.420 63.200 0.027 0.000 0.935 96 S HN 0.351 nan 8.310 nan 0.000 0.551 97 A N 2.319 125.176 122.820 0.061 0.000 1.883 97 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 97 A C 2.409 180.018 177.584 0.042 0.000 1.186 97 A CA 2.077 54.161 52.037 0.079 0.000 0.624 97 A CB -1.705 17.408 19.000 0.189 0.000 0.822 97 A HN 0.893 nan 8.150 nan 0.000 0.444 98 S N -0.245 115.512 115.700 0.095 0.000 2.370 98 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 98 S C 1.824 176.418 174.600 -0.010 0.000 1.033 98 S CA 1.648 59.901 58.200 0.087 0.000 1.011 98 S CB -0.372 62.881 63.200 0.088 0.000 0.852 98 S HN 0.708 nan 8.310 nan 0.000 0.457 99 E N 0.806 120.974 120.200 -0.053 0.000 2.085 99 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 99 E C 2.099 178.557 176.600 -0.236 0.000 0.994 99 E CA 1.243 57.580 56.400 -0.104 0.000 0.801 99 E CB -0.228 29.417 29.700 -0.092 0.000 0.743 99 E HN 0.520 nan 8.360 nan 0.000 0.453 100 M N 0.071 119.424 119.600 -0.412 0.000 2.099 100 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 100 M C 2.413 178.410 176.300 -0.505 0.000 1.067 100 M CA 1.021 55.746 55.300 -0.959 0.000 1.124 100 M CB -0.104 31.741 32.600 -1.260 0.000 1.353 100 M HN 0.004 nan 8.290 nan 0.000 0.410 101 V N 0.253 120.041 119.914 -0.210 0.000 2.358 101 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 101 V C 2.352 178.436 176.094 -0.018 0.000 1.047 101 V CA 2.002 64.266 62.300 -0.060 0.000 1.035 101 V CB -0.783 30.985 31.823 -0.092 0.000 0.658 101 V HN 0.457 nan 8.190 nan 0.000 0.452 102 Q N 0.720 120.505 119.800 -0.026 0.000 2.084 102 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 102 Q C 2.125 178.125 176.000 -0.000 0.000 0.978 102 Q CA 2.176 57.981 55.803 0.003 0.000 0.844 102 Q CB -0.600 28.139 28.738 0.002 0.000 0.898 102 Q HN 0.586 nan 8.270 nan 0.000 0.426 103 A N 0.228 123.033 122.820 -0.026 0.000 1.908 103 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 103 A C 2.099 179.692 177.584 0.014 0.000 1.181 103 A CA 1.551 53.599 52.037 0.018 0.000 0.627 103 A CB -0.808 18.246 19.000 0.090 0.000 0.818 103 A HN 0.471 nan 8.150 nan 0.000 0.445 104 L N -0.651 120.589 121.223 0.027 0.000 2.056 104 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 104 L C 2.537 179.412 176.870 0.009 0.000 1.078 104 L CA 1.013 55.816 54.840 -0.063 0.000 0.749 104 L CB -0.657 41.430 42.059 0.046 0.000 0.901 104 L HN 0.249 nan 8.230 nan 0.000 0.433 105 V N 0.346 120.321 119.914 0.102 0.000 2.287 105 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 105 V C 2.270 178.422 176.094 0.095 0.000 1.053 105 V CA 1.948 64.336 62.300 0.146 0.000 1.027 105 V CB -0.717 31.168 31.823 0.104 0.000 0.646 105 V HN 0.499 nan 8.190 nan 0.000 0.447 106 N N 0.443 119.165 118.700 0.036 0.000 2.069 106 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 106 N C 1.573 177.072 175.510 -0.018 0.000 1.031 106 N CA 1.853 54.910 53.050 0.012 0.000 0.852 106 N CB -0.593 37.892 38.487 -0.002 0.000 1.018 106 N HN 0.478 nan 8.380 nan 0.000 0.423 107 D N -0.299 120.046 120.400 -0.092 0.000 2.117 107 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 107 D C 1.907 178.116 176.300 -0.151 0.000 0.982 107 D CA 0.858 54.747 54.000 -0.186 0.000 0.828 107 D CB -0.413 40.186 40.800 -0.335 0.000 0.967 107 D HN 0.289 nan 8.370 nan 0.000 0.464 108 Y N 1.356 121.623 120.300 -0.055 0.000 2.242 108 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 108 Y C 2.321 178.232 175.900 0.019 0.000 1.137 108 Y CA 0.752 58.836 58.100 -0.027 0.000 1.181 108 Y CB -0.243 38.233 38.460 0.027 0.000 0.989 108 Y HN -0.069 nan 8.280 nan 0.000 0.527 109 K N -0.111 120.399 120.400 0.183 0.000 2.097 109 K HA -0.259 4.061 4.320 -0.000 0.000 0.206 109 K C 2.186 178.841 176.600 0.091 0.000 1.049 109 K CA 1.625 57.988 56.287 0.126 0.000 0.933 109 K CB -0.195 32.362 32.500 0.096 0.000 0.717 109 K HN 0.396 nan 8.250 nan 0.000 0.442 110 Q N 1.019 120.851 119.800 0.054 0.000 2.046 110 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 110 Q C 2.082 178.113 176.000 0.052 0.000 0.975 110 Q CA 1.185 57.007 55.803 0.032 0.000 0.836 110 Q CB -0.012 28.722 28.738 -0.007 0.000 0.896 110 Q HN 0.258 nan 8.270 nan 0.000 0.428 111 I N 0.400 120.995 120.570 0.042 0.000 2.163 111 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 111 I C 2.676 178.911 176.117 0.196 0.000 1.085 111 I CA 1.332 62.687 61.300 0.091 0.000 1.347 111 I CB -0.446 37.556 38.000 0.003 0.000 1.044 111 I HN 0.252 nan 8.210 nan 0.000 0.408 112 S N 0.557 116.375 115.700 0.197 0.000 2.353 112 S HA -0.242 4.228 4.470 -0.000 0.000 0.222 112 S C 2.299 176.996 174.600 0.162 0.000 1.035 112 S CA 2.297 60.614 58.200 0.194 0.000 1.025 112 S CB -0.444 62.854 63.200 0.164 0.000 0.902 112 S HN 0.614 nan 8.310 nan 0.000 0.440 113 S N 1.074 116.848 115.700 0.125 0.000 2.368 113 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 113 S C 1.746 176.421 174.600 0.124 0.000 1.030 113 S CA 1.247 59.510 58.200 0.106 0.000 0.999 113 S CB -0.787 62.456 63.200 0.071 0.000 0.844 113 S HN 0.707 nan 8.310 nan 0.000 0.459 114 E N 1.480 121.755 120.200 0.125 0.000 2.106 114 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 114 E C 2.209 178.910 176.600 0.169 0.000 0.984 114 E CA 1.215 57.703 56.400 0.148 0.000 0.806 114 E CB -0.259 29.512 29.700 0.119 0.000 0.750 114 E HN 0.541 nan 8.360 nan 0.000 0.458 115 S N 0.998 116.815 115.700 0.195 0.000 2.399 115 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 115 S C 1.680 176.357 174.600 0.128 0.000 1.022 115 S CA 1.000 59.323 58.200 0.205 0.000 0.983 115 S CB -0.061 63.396 63.200 0.429 0.000 0.803 115 S HN 0.203 nan 8.310 nan 0.000 0.480 116 K N 0.252 120.742 120.400 0.150 0.000 2.148 116 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 116 K C 1.730 178.405 176.600 0.125 0.000 1.050 116 K CA 1.015 57.377 56.287 0.125 0.000 0.942 116 K CB -0.227 32.347 32.500 0.123 0.000 0.724 116 K HN 0.307 nan 8.250 nan 0.000 0.446 117 F N 1.475 121.420 119.950 -0.008 0.000 2.146 117 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 117 F C 1.851 177.607 175.800 -0.073 0.000 1.096 117 F CA 0.824 58.806 58.000 -0.029 0.000 1.275 117 F CB -0.337 38.648 39.000 -0.024 0.000 1.008 117 F HN -0.299 nan 8.300 nan 0.000 0.480 118 V N 0.968 120.731 119.914 -0.252 0.000 2.332 118 V HA -0.338 3.781 4.120 -0.000 0.000 0.248 118 V C 2.533 178.415 176.094 -0.353 0.000 1.055 118 V CA 2.202 64.224 62.300 -0.462 0.000 1.038 118 V CB -0.735 30.616 31.823 -0.786 0.000 0.651 118 V HN 0.353 nan 8.190 nan 0.000 0.450 119 I N 0.699 121.157 120.570 -0.185 0.000 2.194 119 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 119 I C 2.567 178.622 176.117 -0.102 0.000 1.093 119 I CA 1.880 63.136 61.300 -0.073 0.000 1.355 119 I CB -0.902 37.111 38.000 0.023 0.000 1.046 119 I HN 0.423 nan 8.210 nan 0.000 0.413 120 G N 0.748 109.468 108.800 -0.133 0.000 2.402 120 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 120 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 120 G C 1.701 176.484 174.900 -0.195 0.000 1.162 120 G CA 0.401 45.428 45.100 -0.123 0.000 0.777 120 G HN 0.256 nan 8.290 nan 0.000 0.539 121 L N 0.726 121.725 121.223 -0.373 0.000 2.017 121 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 121 L C 3.432 180.187 176.870 -0.192 0.000 1.073 121 L CA 1.102 55.745 54.840 -0.330 0.000 0.745 121 L CB -0.450 41.324 42.059 -0.475 0.000 0.894 121 L HN 0.304 nan 8.230 nan 0.000 0.432 122 A N -0.112 122.601 122.820 -0.178 0.000 1.883 122 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 122 A C 2.178 179.726 177.584 -0.060 0.000 1.186 122 A CA 1.817 53.796 52.037 -0.097 0.000 0.624 122 A CB -0.540 18.419 19.000 -0.067 0.000 0.822 122 A HN 0.443 nan 8.150 nan 0.000 0.444 123 E N -0.908 119.259 120.200 -0.055 0.000 2.058 123 E HA -0.265 4.084 4.350 -0.000 0.000 0.194 123 E C 2.057 178.638 176.600 -0.032 0.000 0.997 123 E CA 1.460 57.841 56.400 -0.032 0.000 0.801 123 E CB -0.152 29.534 29.700 -0.024 0.000 0.746 123 E HN 0.721 nan 8.360 nan 0.000 0.450 124 E N 1.164 121.337 120.200 -0.045 0.000 2.171 124 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 124 E C 1.357 177.938 176.600 -0.032 0.000 0.997 124 E CA 1.151 57.529 56.400 -0.036 0.000 0.810 124 E CB -0.133 29.540 29.700 -0.046 0.000 0.738 124 E HN 0.158 nan 8.360 nan 0.000 0.467 125 N N -0.181 118.495 118.700 -0.039 0.000 2.314 125 N HA -0.045 4.695 4.740 -0.000 0.000 0.200 125 N C -0.579 174.920 175.510 -0.019 0.000 1.135 125 N CA 0.197 53.230 53.050 -0.029 0.000 0.835 125 N CB 0.068 38.534 38.487 -0.035 0.000 0.989 125 N HN 0.148 nan 8.380 nan 0.000 0.478 126 Q N 0.749 120.539 119.800 -0.017 0.000 2.457 126 Q HA -0.196 4.143 4.340 -0.000 0.000 0.283 126 Q C -1.117 174.879 176.000 -0.007 0.000 1.234 126 Q CA 0.601 56.398 55.803 -0.010 0.000 0.877 126 Q CB -1.228 27.506 28.738 -0.007 0.000 1.250 126 Q HN 0.304 nan 8.270 nan 0.000 0.481 127 D N -0.201 120.194 120.400 -0.009 0.000 2.622 127 D HA 0.150 4.790 4.640 -0.000 0.000 0.262 127 D C 0.780 177.085 176.300 0.007 0.000 1.189 127 D CA -0.329 53.670 54.000 -0.002 0.000 0.985 127 D CB 0.094 40.890 40.800 -0.006 0.000 0.994 127 D HN 0.168 nan 8.370 nan 0.000 0.513 128 N N 1.299 120.004 118.700 0.008 0.000 2.166 128 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 128 N C 1.575 177.100 175.510 0.025 0.000 1.019 128 N CA 1.133 54.191 53.050 0.014 0.000 0.856 128 N CB 0.148 38.641 38.487 0.010 0.000 0.993 128 N HN 0.426 nan 8.380 nan 0.000 0.426 129 A N 0.955 123.788 122.820 0.022 0.000 1.902 129 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 129 A C 2.434 180.046 177.584 0.047 0.000 1.181 129 A CA 1.786 53.837 52.037 0.024 0.000 0.623 129 A CB -0.990 18.018 19.000 0.013 0.000 0.818 129 A HN 0.242 nan 8.150 nan 0.000 0.443 130 T N 0.347 114.940 114.554 0.065 0.000 2.746 130 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 130 T C 2.233 177.057 174.700 0.206 0.000 1.039 130 T CA 1.584 63.764 62.100 0.133 0.000 1.142 130 T CB -0.487 68.445 68.868 0.106 0.000 0.866 130 T HN 0.604 nan 8.240 nan 0.000 0.444 131 A N 1.631 124.523 122.820 0.120 0.000 1.908 131 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 131 A C 2.092 179.766 177.584 0.150 0.000 1.181 131 A CA 2.265 54.377 52.037 0.125 0.000 0.627 131 A CB -0.913 18.119 19.000 0.052 0.000 0.818 131 A HN 0.548 nan 8.150 nan 0.000 0.445 132 D N -0.845 119.609 120.400 0.089 0.000 2.144 132 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 132 D C 1.746 178.063 176.300 0.029 0.000 0.984 132 D CA 1.191 55.221 54.000 0.051 0.000 0.834 132 D CB -0.187 40.627 40.800 0.023 0.000 0.955 132 D HN 0.231 nan 8.370 nan 0.000 0.465 133 L N -0.310 120.919 121.223 0.011 0.000 1.990 133 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 133 L C 1.892 178.615 176.870 -0.246 0.000 1.072 133 L CA 1.824 56.584 54.840 -0.134 0.000 0.755 133 L CB -1.188 40.761 42.059 -0.185 0.000 0.889 133 L HN 0.101 nan 8.230 nan 0.000 0.432 134 F N -1.516 118.440 119.950 0.010 0.000 2.206 134 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 134 F C 2.394 178.225 175.800 0.052 0.000 1.090 134 F CA 1.281 59.306 58.000 0.042 0.000 1.323 134 F CB -0.739 38.291 39.000 0.051 0.000 1.028 134 F HN -0.125 nan 8.300 nan 0.000 0.492 135 V N 0.049 120.062 119.914 0.166 0.000 2.324 135 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 135 V C 2.647 178.777 176.094 0.060 0.000 1.060 135 V CA 2.155 64.517 62.300 0.104 0.000 1.042 135 V CB -1.494 30.372 31.823 0.070 0.000 0.650 135 V HN 0.484 nan 8.190 nan 0.000 0.450 136 G N -0.745 108.065 108.800 0.017 0.000 2.408 136 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 136 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 136 G C 1.577 176.478 174.900 0.002 0.000 1.150 136 G CA 0.693 45.789 45.100 -0.007 0.000 0.776 136 G HN 0.450 nan 8.290 nan 0.000 0.542 137 L N 0.017 121.232 121.223 -0.013 0.000 2.083 137 L HA -0.026 4.313 4.340 -0.000 0.000 0.209 137 L C 2.856 179.820 176.870 0.157 0.000 1.083 137 L CA 0.769 55.637 54.840 0.046 0.000 0.752 137 L CB -0.333 41.713 42.059 -0.022 0.000 0.899 137 L HN 0.225 nan 8.230 nan 0.000 0.433 138 I N -0.264 120.400 120.570 0.156 0.000 2.226 138 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 138 I C 2.429 178.604 176.117 0.097 0.000 1.100 138 I CA 1.236 62.631 61.300 0.157 0.000 1.374 138 I CB -0.272 37.817 38.000 0.148 0.000 1.057 138 I HN 0.292 nan 8.210 nan 0.000 0.413 139 E N 0.519 120.756 120.200 0.063 0.000 2.049 139 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 139 E C 2.043 178.649 176.600 0.010 0.000 1.007 139 E CA 1.699 58.115 56.400 0.028 0.000 0.809 139 E CB -0.162 29.544 29.700 0.010 0.000 0.749 139 E HN 0.349 nan 8.360 nan 0.000 0.450 140 E N 0.686 120.887 120.200 0.001 0.000 2.051 140 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 140 E C 2.174 178.719 176.600 -0.093 0.000 0.991 140 E CA 1.383 57.743 56.400 -0.066 0.000 0.799 140 E CB -0.150 29.480 29.700 -0.117 0.000 0.748 140 E HN 0.245 nan 8.360 nan 0.000 0.449 141 V N -0.886 119.028 119.914 0.001 0.000 2.427 141 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 141 V C 1.763 177.793 176.094 -0.106 0.000 1.051 141 V CA 2.105 64.340 62.300 -0.109 0.000 1.048 141 V CB -0.564 31.352 31.823 0.155 0.000 0.666 141 V HN 0.195 nan 8.190 nan 0.000 0.456 142 E N 0.486 120.693 120.200 0.011 0.000 2.208 142 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 142 E C 2.175 178.822 176.600 0.078 0.000 0.988 142 E CA 1.113 57.545 56.400 0.052 0.000 0.828 142 E CB -0.139 29.600 29.700 0.066 0.000 0.763 142 E HN 0.736 nan 8.360 nan 0.000 0.478 143 K N 0.860 121.289 120.400 0.049 0.000 2.025 143 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 143 K C 2.069 178.741 176.600 0.120 0.000 1.049 143 K CA 1.088 57.453 56.287 0.131 0.000 0.933 143 K CB 0.191 32.732 32.500 0.067 0.000 0.714 143 K HN -0.037 nan 8.250 nan 0.000 0.438 144 Q N 0.572 120.328 119.800 -0.074 0.000 2.124 144 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 144 Q C 2.283 178.233 176.000 -0.083 0.000 0.977 144 Q CA 1.118 56.819 55.803 -0.170 0.000 0.850 144 Q CB -0.436 28.027 28.738 -0.459 0.000 0.901 144 Q HN 0.196 nan 8.270 nan 0.000 0.429 145 V N 0.048 119.942 119.914 -0.034 0.000 2.332 145 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 145 V C 1.914 178.077 176.094 0.114 0.000 1.055 145 V CA 1.916 64.266 62.300 0.083 0.000 1.038 145 V CB -0.735 31.162 31.823 0.124 0.000 0.651 145 V HN 0.485 nan 8.190 nan 0.000 0.450 146 W N 0.406 121.705 121.300 -0.002 0.000 2.354 146 W HA -0.219 4.441 4.660 -0.000 0.000 0.315 146 W C 2.375 178.904 176.519 0.017 0.000 1.206 146 W CA 2.016 59.365 57.345 0.008 0.000 1.290 146 W CB -0.412 29.046 29.460 -0.004 0.000 1.152 146 W HN 0.147 nan 8.180 nan 0.000 0.489 147 M N 0.190 119.470 119.600 -0.533 0.000 2.073 147 M HA -0.276 4.204 4.480 -0.000 0.000 0.258 147 M C 2.239 178.325 176.300 -0.356 0.000 1.070 147 M CA 2.109 56.999 55.300 -0.684 0.000 1.103 147 M CB -1.006 31.379 32.600 -0.358 0.000 1.321 147 M HN 0.099 nan 8.290 nan 0.000 0.405 148 L N -1.050 120.077 121.223 -0.161 0.000 2.093 148 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 148 L C 2.580 179.447 176.870 -0.006 0.000 1.085 148 L CA 0.887 55.695 54.840 -0.052 0.000 0.755 148 L CB -0.529 41.551 42.059 0.035 0.000 0.904 148 L HN 0.242 nan 8.230 nan 0.000 0.435 149 S N -0.727 114.954 115.700 -0.032 0.000 2.368 149 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 149 S C 2.223 176.797 174.600 -0.043 0.000 1.029 149 S CA 1.413 59.614 58.200 0.001 0.000 0.988 149 S CB -0.092 63.131 63.200 0.039 0.000 0.838 149 S HN 0.335 nan 8.310 nan 0.000 0.462 150 S N 0.524 116.112 115.700 -0.186 0.000 2.359 150 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 150 S C 1.589 176.118 174.600 -0.117 0.000 1.035 150 S CA 1.388 59.463 58.200 -0.208 0.000 1.018 150 S CB -0.554 62.360 63.200 -0.476 0.000 0.876 150 S HN 0.660 nan 8.310 nan 0.000 0.448 151 Y N 2.085 122.254 120.300 -0.217 0.000 2.139 151 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 151 Y C 1.708 177.524 175.900 -0.140 0.000 1.179 151 Y CA 1.536 59.528 58.100 -0.181 0.000 1.161 151 Y CB -0.328 38.027 38.460 -0.175 0.000 0.970 151 Y HN 0.168 nan 8.280 nan 0.000 0.511 152 L N 0.044 121.303 121.223 0.059 0.000 2.552 152 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 152 L C 1.529 178.363 176.870 -0.061 0.000 1.146 152 L CA 0.101 54.944 54.840 0.004 0.000 0.858 152 L CB -0.847 41.262 42.059 0.082 0.000 0.969 152 L HN 0.271 nan 8.230 nan 0.000 0.451 153 G N 0.000 108.754 108.800 -0.077 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925