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 1jsm_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGTTN DATA SEQUENCE KVNSIIDKMN TQFEAVGKEF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVKNGTYDYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 L N -0.839 120.344 121.223 -0.068 0.000 2.129 2 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 2 L C 2.216 178.793 176.870 -0.487 0.000 1.087 2 L CA 1.598 56.276 54.840 -0.270 0.000 0.757 2 L CB -0.275 41.571 42.059 -0.355 0.000 0.896 2 L HN 0.467 nan 8.230 nan 0.000 0.434 3 F N -0.815 119.126 119.950 -0.015 0.000 2.727 3 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 3 F C 1.790 177.602 175.800 0.019 0.000 1.097 3 F CA 0.530 58.527 58.000 -0.004 0.000 1.330 3 F CB -0.037 38.950 39.000 -0.021 0.000 1.084 3 F HN 0.137 nan 8.300 nan 0.000 0.578 4 G N 0.409 109.253 108.800 0.073 0.000 2.166 4 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 4 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 4 G C 1.155 176.115 174.900 0.101 0.000 0.986 4 G CA 0.567 45.715 45.100 0.080 0.000 0.683 4 G HN 0.564 nan 8.290 nan 0.000 0.527 5 A N -0.250 122.564 122.820 -0.009 0.000 1.896 5 A HA 0.628 4.948 4.320 -0.000 0.000 0.213 5 A C 1.268 178.613 177.584 -0.397 0.000 1.306 5 A CA 0.743 52.557 52.037 -0.371 0.000 0.626 5 A CB -0.041 18.758 19.000 -0.335 0.000 0.994 5 A HN 0.737 nan 8.150 nan 0.000 0.475 6 I N 0.567 120.983 120.570 -0.256 0.000 2.741 6 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 6 I C 1.255 177.272 176.117 -0.166 0.000 1.192 6 I CA 0.781 61.949 61.300 -0.220 0.000 1.426 6 I CB 0.399 38.308 38.000 -0.153 0.000 1.367 6 I HN 0.646 nan 8.210 nan 0.000 0.563 7 A N 4.400 127.117 122.820 -0.173 0.000 2.799 7 A HA -0.164 4.156 4.320 -0.000 0.000 0.287 7 A C 0.859 178.381 177.584 -0.104 0.000 1.484 7 A CA 1.085 53.050 52.037 -0.120 0.000 0.813 7 A CB -2.032 16.916 19.000 -0.087 0.000 1.009 7 A HN 1.060 nan 8.150 nan 0.000 0.545 8 G N -1.241 107.473 108.800 -0.145 0.000 3.088 8 G HA2 0.492 4.452 3.960 -0.000 0.000 0.197 8 G HA3 0.492 4.452 3.960 -0.000 0.000 0.197 8 G C 0.632 175.494 174.900 -0.064 0.000 1.611 8 G CA 0.235 45.284 45.100 -0.084 0.000 0.771 8 G HN 1.222 nan 8.290 nan 0.000 0.789 9 F N 0.631 120.501 119.950 -0.133 0.000 2.604 9 F HA 0.480 5.007 4.527 -0.000 0.000 0.298 9 F C 0.518 176.216 175.800 -0.170 0.000 1.131 9 F CA -0.072 57.834 58.000 -0.156 0.000 1.457 9 F CB -0.036 38.841 39.000 -0.204 0.000 1.095 9 F HN -0.115 nan 8.300 nan 0.000 0.574 10 I N 1.066 121.265 120.570 -0.618 0.000 2.460 10 I HA 0.120 4.290 4.170 -0.000 0.000 0.277 10 I C 0.831 176.767 176.117 -0.301 0.000 1.057 10 I CA -0.407 60.593 61.300 -0.500 0.000 1.179 10 I CB 1.143 38.704 38.000 -0.731 0.000 1.329 10 I HN -0.077 nan 8.210 nan 0.000 0.478 11 E N 3.363 123.470 120.200 -0.155 0.000 2.147 11 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 11 E C 0.993 177.533 176.600 -0.101 0.000 1.005 11 E CA 1.372 57.713 56.400 -0.098 0.000 0.810 11 E CB 0.045 29.722 29.700 -0.039 0.000 0.736 11 E HN 0.882 nan 8.360 nan 0.000 0.460 12 G N -2.108 106.628 108.800 -0.106 0.000 2.725 12 G HA2 0.591 4.551 3.960 -0.000 0.000 0.288 12 G HA3 0.591 4.551 3.960 -0.000 0.000 0.288 12 G C -0.154 174.638 174.900 -0.180 0.000 1.399 12 G CA -0.269 44.773 45.100 -0.096 0.000 0.859 12 G HN 0.438 nan 8.290 nan 0.000 0.479 13 G N -1.547 107.163 108.800 -0.148 0.000 2.511 13 G HA2 0.515 4.475 3.960 -0.000 0.000 0.316 13 G HA3 0.515 4.475 3.960 -0.000 0.000 0.316 13 G C -1.149 173.726 174.900 -0.042 0.000 1.210 13 G CA -0.604 44.363 45.100 -0.222 0.000 0.969 13 G HN 0.396 nan 8.290 nan 0.000 0.492 14 W N 0.814 122.072 121.300 -0.071 0.000 2.296 14 W HA 0.384 5.044 4.660 -0.000 0.000 0.316 14 W C 0.954 177.330 176.519 -0.238 0.000 1.022 14 W CA -1.016 56.239 57.345 -0.149 0.000 1.324 14 W CB 1.018 30.386 29.460 -0.153 0.000 1.227 14 W HN 0.578 nan 8.180 nan 0.000 0.409 15 Q N 1.514 121.312 119.800 -0.003 0.000 2.226 15 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 15 Q C 1.950 177.833 176.000 -0.195 0.000 0.975 15 Q CA 1.484 57.241 55.803 -0.076 0.000 0.866 15 Q CB -0.018 28.687 28.738 -0.054 0.000 0.915 15 Q HN 0.739 nan 8.270 nan 0.000 0.440 16 G N 0.374 108.913 108.800 -0.436 0.000 2.650 16 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 16 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 16 G C 0.703 175.179 174.900 -0.706 0.000 1.136 16 G CA -0.218 44.463 45.100 -0.698 0.000 0.789 16 G HN 0.192 nan 8.290 nan 0.000 0.536 17 M N 1.436 120.745 119.600 -0.486 0.000 2.152 17 M HA 0.550 5.029 4.480 -0.000 0.000 0.354 17 M C 0.707 176.977 176.300 -0.050 0.000 1.173 17 M CA -0.441 54.779 55.300 -0.135 0.000 1.110 17 M CB 1.407 34.106 32.600 0.166 0.000 1.366 17 M HN -0.054 nan 8.290 nan 0.000 0.415 18 V N 2.617 122.500 119.914 -0.050 0.000 3.621 18 V HA 0.068 4.188 4.120 -0.000 0.000 0.285 18 V C 0.934 177.001 176.094 -0.045 0.000 1.346 18 V CA 1.027 63.297 62.300 -0.049 0.000 1.104 18 V CB -0.026 31.766 31.823 -0.051 0.000 0.913 18 V HN 0.821 nan 8.190 nan 0.000 0.432 19 D N 0.162 120.555 120.400 -0.012 0.000 2.347 19 D HA 0.378 5.018 4.640 -0.000 0.000 0.213 19 D C 0.934 177.196 176.300 -0.064 0.000 0.985 19 D CA 1.445 55.437 54.000 -0.014 0.000 0.879 19 D CB 0.422 41.251 40.800 0.049 0.000 0.919 19 D HN 0.639 nan 8.370 nan 0.000 0.526 20 G N -1.870 106.877 108.800 -0.089 0.000 2.325 20 G HA2 0.011 3.971 3.960 -0.000 0.000 0.295 20 G HA3 0.011 3.971 3.960 -0.000 0.000 0.295 20 G C -0.608 174.196 174.900 -0.160 0.000 1.274 20 G CA -0.516 44.466 45.100 -0.196 0.000 0.857 20 G HN 0.011 nan 8.290 nan 0.000 0.499 21 W N -0.200 120.869 121.300 -0.385 0.000 2.539 21 W HA 0.308 4.968 4.660 -0.000 0.000 0.281 21 W C 0.349 176.560 176.519 -0.513 0.000 1.220 21 W CA 0.603 57.585 57.345 -0.604 0.000 1.332 21 W CB -0.344 28.488 29.460 -1.047 0.000 1.095 21 W HN 0.362 nan 8.180 nan 0.000 0.571 22 Y N -0.581 119.810 120.300 0.152 0.000 2.462 22 Y HA 0.715 5.265 4.550 -0.000 0.000 0.346 22 Y C 0.717 176.611 175.900 -0.009 0.000 0.976 22 Y CA -0.763 57.337 58.100 0.001 0.000 1.044 22 Y CB 1.687 40.126 38.460 -0.036 0.000 1.230 22 Y HN -0.146 nan 8.280 nan 0.000 0.455 23 G N 0.522 109.377 108.800 0.091 0.000 2.494 23 G HA2 0.511 4.471 3.960 -0.000 0.000 0.308 23 G HA3 0.511 4.471 3.960 -0.000 0.000 0.308 23 G C -2.352 172.605 174.900 0.096 0.000 1.263 23 G CA -0.866 44.264 45.100 0.050 0.000 0.840 23 G HN 0.414 nan 8.290 nan 0.000 0.479 24 Y N -1.025 119.599 120.300 0.539 0.000 2.598 24 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 24 Y C -0.293 175.808 175.900 0.335 0.000 1.038 24 Y CA -1.038 57.380 58.100 0.530 0.000 1.100 24 Y CB 2.241 40.896 38.460 0.326 0.000 1.281 24 Y HN 0.715 nan 8.280 nan 0.000 0.488 25 H N 0.888 120.041 119.070 0.138 0.000 3.172 25 H HA 0.364 4.920 4.556 -0.000 0.000 0.322 25 H C -1.148 174.053 175.328 -0.211 0.000 1.003 25 H CA -1.064 54.700 56.048 -0.473 0.000 1.466 25 H CB 0.151 29.203 29.762 -1.184 0.000 1.673 25 H HN 0.808 nan 8.280 nan 0.000 0.512 26 H N 1.507 120.318 119.070 -0.433 0.000 2.523 26 H HA 0.739 5.295 4.556 -0.000 0.000 0.345 26 H C -0.636 174.412 175.328 -0.467 0.000 1.261 26 H CA -0.977 54.890 56.048 -0.303 0.000 1.343 26 H CB 1.499 31.165 29.762 -0.159 0.000 1.650 26 H HN 0.384 nan 8.280 nan 0.000 0.591 27 S N 1.333 117.028 115.700 -0.008 0.000 2.599 27 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 27 S C -1.650 172.956 174.600 0.009 0.000 1.135 27 S CA -0.729 57.435 58.200 -0.060 0.000 1.027 27 S CB -0.378 62.742 63.200 -0.133 0.000 1.129 27 S HN 1.114 nan 8.310 nan 0.000 0.458 28 N N 2.810 121.511 118.700 0.001 0.000 3.550 28 N HA 0.547 5.287 4.740 -0.000 0.000 0.345 28 N C 1.062 176.551 175.510 -0.034 0.000 1.647 28 N CA 0.069 53.094 53.050 -0.042 0.000 0.737 28 N CB -0.444 37.974 38.487 -0.115 0.000 2.178 28 N HN 0.431 nan 8.380 nan 0.000 0.638 29 E N 0.025 120.197 120.200 -0.047 0.000 2.017 29 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 29 E C 1.746 178.328 176.600 -0.029 0.000 0.997 29 E CA 2.300 58.680 56.400 -0.033 0.000 0.804 29 E CB -1.534 28.144 29.700 -0.037 0.000 0.757 29 E HN 0.710 nan 8.360 nan 0.000 0.448 30 Q N -0.917 118.859 119.800 -0.040 0.000 2.197 30 Q HA 0.221 4.561 4.340 -0.000 0.000 0.207 30 Q C 1.262 177.256 176.000 -0.010 0.000 0.984 30 Q CA 1.143 56.927 55.803 -0.031 0.000 0.869 30 Q CB 0.046 28.755 28.738 -0.049 0.000 0.906 30 Q HN 0.729 nan 8.270 nan 0.000 0.426 31 G N -1.173 107.628 108.800 0.001 0.000 2.356 31 G HA2 0.212 4.172 3.960 -0.000 0.000 0.266 31 G HA3 0.212 4.172 3.960 -0.000 0.000 0.266 31 G C -1.357 173.569 174.900 0.043 0.000 1.312 31 G CA -0.357 44.752 45.100 0.015 0.000 0.922 31 G HN 0.326 nan 8.290 nan 0.000 0.480 32 S N -1.671 114.013 115.700 -0.027 0.000 2.720 32 S HA 1.036 5.506 4.470 -0.000 0.000 0.287 32 S C -0.059 174.275 174.600 -0.443 0.000 1.168 32 S CA 0.434 58.455 58.200 -0.298 0.000 0.832 32 S CB 1.751 64.724 63.200 -0.378 0.000 1.166 32 S HN 2.788 nan 8.310 nan 0.000 0.493 33 G N -0.598 107.657 108.800 -0.908 0.000 2.325 33 G HA2 0.452 4.412 3.960 -0.000 0.000 0.297 33 G HA3 0.452 4.412 3.960 -0.000 0.000 0.297 33 G C -2.394 172.235 174.900 -0.452 0.000 1.448 33 G CA -0.883 43.925 45.100 -0.487 0.000 0.838 33 G HN 0.633 nan 8.290 nan 0.000 0.579 34 Y N -0.180 120.112 120.300 -0.012 0.000 2.387 34 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 34 Y C 0.659 176.632 175.900 0.122 0.000 1.133 34 Y CA 0.069 58.195 58.100 0.045 0.000 1.152 34 Y CB 2.497 40.953 38.460 -0.006 0.000 1.215 34 Y HN 0.979 nan 8.280 nan 0.000 0.466 35 A N 1.721 124.775 122.820 0.390 0.000 2.547 35 A HA 0.724 5.044 4.320 -0.000 0.000 0.279 35 A C -0.790 177.033 177.584 0.398 0.000 1.088 35 A CA -0.594 51.649 52.037 0.343 0.000 0.796 35 A CB 0.021 19.211 19.000 0.316 0.000 1.308 35 A HN 0.897 nan 8.150 nan 0.000 0.415 36 A N 1.877 124.863 122.820 0.276 0.000 2.462 36 A HA 0.465 4.785 4.320 -0.000 0.000 0.243 36 A C 0.087 177.811 177.584 0.233 0.000 1.076 36 A CA 0.248 52.416 52.037 0.218 0.000 0.773 36 A CB -0.012 19.053 19.000 0.109 0.000 1.010 36 A HN 0.829 nan 8.150 nan 0.000 0.493 37 D N 1.367 121.890 120.400 0.205 0.000 2.365 37 D HA 0.303 4.943 4.640 -0.000 0.000 0.237 37 D C 1.174 177.571 176.300 0.161 0.000 1.190 37 D CA -0.091 54.052 54.000 0.238 0.000 0.867 37 D CB 0.774 41.678 40.800 0.174 0.000 1.050 37 D HN 0.257 nan 8.370 nan 0.000 0.491 38 K N 2.290 122.774 120.400 0.139 0.000 2.211 38 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 38 K C 2.177 178.833 176.600 0.094 0.000 1.050 38 K CA 1.546 57.885 56.287 0.086 0.000 0.945 38 K CB -0.688 31.853 32.500 0.068 0.000 0.732 38 K HN 0.684 nan 8.250 nan 0.000 0.451 39 E N 1.235 121.508 120.200 0.121 0.000 2.006 39 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 39 E C 2.130 178.815 176.600 0.142 0.000 0.993 39 E CA 1.953 58.423 56.400 0.117 0.000 0.808 39 E CB -1.202 28.567 29.700 0.115 0.000 0.764 39 E HN 0.674 nan 8.360 nan 0.000 0.449 40 S N -0.028 115.779 115.700 0.178 0.000 2.382 40 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 40 S C 2.330 177.132 174.600 0.337 0.000 1.027 40 S CA 1.859 60.202 58.200 0.239 0.000 0.991 40 S CB -0.785 62.563 63.200 0.248 0.000 0.823 40 S HN 0.521 nan 8.310 nan 0.000 0.469 41 T N 1.966 116.671 114.554 0.251 0.000 2.652 41 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 41 T C 1.982 176.757 174.700 0.125 0.000 1.039 41 T CA 1.889 64.053 62.100 0.107 0.000 1.153 41 T CB -0.549 68.276 68.868 -0.072 0.000 0.863 41 T HN 0.465 nan 8.240 nan 0.000 0.428 42 Q N 1.190 121.039 119.800 0.082 0.000 2.124 42 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 42 Q C 2.368 178.454 176.000 0.144 0.000 0.977 42 Q CA 1.535 57.380 55.803 0.070 0.000 0.850 42 Q CB -0.384 28.383 28.738 0.049 0.000 0.901 42 Q HN 0.298 nan 8.270 nan 0.000 0.429 43 K N -0.867 119.640 120.400 0.179 0.000 2.097 43 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 43 K C 2.039 178.824 176.600 0.309 0.000 1.050 43 K CA 1.064 57.472 56.287 0.203 0.000 0.938 43 K CB -0.767 31.841 32.500 0.179 0.000 0.718 43 K HN 0.501 nan 8.250 nan 0.000 0.442 44 A N 0.575 123.631 122.820 0.393 0.000 1.873 44 A HA 0.011 4.330 4.320 -0.000 0.000 0.215 44 A C 2.215 180.170 177.584 0.618 0.000 1.186 44 A CA 1.729 54.107 52.037 0.569 0.000 0.616 44 A CB -0.496 18.893 19.000 0.648 0.000 0.823 44 A HN 0.481 nan 8.150 nan 0.000 0.442 45 I N 0.221 121.091 120.570 0.501 0.000 2.163 45 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 45 I C 1.816 178.072 176.117 0.231 0.000 1.085 45 I CA 1.667 63.166 61.300 0.332 0.000 1.347 45 I CB -0.535 37.488 38.000 0.038 0.000 1.044 45 I HN 0.302 nan 8.210 nan 0.000 0.408 46 D N 0.883 121.390 120.400 0.179 0.000 2.144 46 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 46 D C 2.162 178.527 176.300 0.108 0.000 0.984 46 D CA 1.549 55.621 54.000 0.119 0.000 0.834 46 D CB -0.636 40.223 40.800 0.098 0.000 0.955 46 D HN 0.416 nan 8.370 nan 0.000 0.465 47 G N 0.312 109.199 108.800 0.145 0.000 2.433 47 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 47 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 47 G C 1.739 176.617 174.900 -0.036 0.000 1.186 47 G CA 1.533 46.641 45.100 0.014 0.000 0.779 47 G HN 0.225 nan 8.290 nan 0.000 0.543 48 T N 0.898 115.504 114.554 0.086 0.000 2.746 48 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 48 T C 2.642 177.389 174.700 0.078 0.000 1.039 48 T CA 1.790 63.940 62.100 0.084 0.000 1.142 48 T CB -0.535 68.481 68.868 0.246 0.000 0.866 48 T HN 0.289 nan 8.240 nan 0.000 0.444 49 T N 2.556 117.172 114.554 0.104 0.000 2.684 49 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 49 T C 2.040 176.761 174.700 0.036 0.000 1.036 49 T CA 1.183 63.326 62.100 0.071 0.000 1.148 49 T CB -0.411 68.498 68.868 0.068 0.000 0.863 49 T HN 0.312 nan 8.240 nan 0.000 0.436 50 N N 0.963 119.676 118.700 0.021 0.000 2.120 50 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 50 N C 1.758 177.260 175.510 -0.013 0.000 1.024 50 N CA 0.980 54.031 53.050 0.001 0.000 0.852 50 N CB -0.317 38.164 38.487 -0.011 0.000 1.003 50 N HN 0.458 nan 8.380 nan 0.000 0.424 51 K N 1.022 121.403 120.400 -0.032 0.000 2.032 51 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 51 K C 1.763 178.356 176.600 -0.012 0.000 1.048 51 K CA 1.080 57.341 56.287 -0.043 0.000 0.927 51 K CB -0.073 32.380 32.500 -0.079 0.000 0.712 51 K HN -0.090 nan 8.250 nan 0.000 0.441 52 V N 2.262 122.181 119.914 0.008 0.000 2.295 52 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 52 V C 2.030 178.133 176.094 0.015 0.000 1.049 52 V CA 2.050 64.361 62.300 0.019 0.000 1.024 52 V CB -0.706 31.139 31.823 0.035 0.000 0.648 52 V HN 0.426 nan 8.190 nan 0.000 0.447 53 N N 0.146 118.854 118.700 0.014 0.000 2.149 53 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 53 N C 2.103 177.618 175.510 0.009 0.000 1.019 53 N CA 1.754 54.810 53.050 0.011 0.000 0.857 53 N CB -0.447 38.047 38.487 0.011 0.000 0.997 53 N HN 0.394 nan 8.380 nan 0.000 0.426 54 S N 0.998 116.701 115.700 0.005 0.000 2.368 54 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 54 S C 2.087 176.697 174.600 0.015 0.000 1.030 54 S CA 0.524 58.728 58.200 0.006 0.000 0.999 54 S CB -0.130 63.069 63.200 -0.003 0.000 0.844 54 S HN 0.262 nan 8.310 nan 0.000 0.459 55 I N 1.295 121.874 120.570 0.015 0.000 2.127 55 I HA -0.230 3.939 4.170 -0.000 0.000 0.241 55 I C 2.083 178.219 176.117 0.032 0.000 1.075 55 I CA 1.328 62.644 61.300 0.026 0.000 1.334 55 I CB -0.483 37.529 38.000 0.021 0.000 1.040 55 I HN 0.263 nan 8.210 nan 0.000 0.405 56 I N 0.826 121.409 120.570 0.021 0.000 2.099 56 I HA -0.333 3.837 4.170 -0.000 0.000 0.239 56 I C 2.165 178.288 176.117 0.010 0.000 1.066 56 I CA 1.650 62.959 61.300 0.015 0.000 1.324 56 I CB -0.630 37.376 38.000 0.009 0.000 1.037 56 I HN 0.238 nan 8.210 nan 0.000 0.401 57 D N 0.959 121.364 120.400 0.008 0.000 2.190 57 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 57 D C 2.045 178.354 176.300 0.014 0.000 0.992 57 D CA 1.112 55.114 54.000 0.004 0.000 0.854 57 D CB -0.339 40.465 40.800 0.006 0.000 0.936 57 D HN 0.238 nan 8.370 nan 0.000 0.462 58 K N -0.236 120.185 120.400 0.034 0.000 2.288 58 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 58 K C 0.978 177.628 176.600 0.083 0.000 1.048 58 K CA 0.383 56.710 56.287 0.066 0.000 0.956 58 K CB 0.117 32.667 32.500 0.084 0.000 0.746 58 K HN 0.214 nan 8.250 nan 0.000 0.461 59 M N 1.948 121.575 119.600 0.045 0.000 3.007 59 M HA 0.038 4.518 4.480 -0.000 0.000 0.288 59 M C 0.574 176.810 176.300 -0.107 0.000 1.246 59 M CA 0.197 55.497 55.300 -0.001 0.000 1.040 59 M CB -0.358 32.268 32.600 0.043 0.000 1.254 59 M HN 0.086 nan 8.290 nan 0.000 0.517 60 N N -0.419 118.213 118.700 -0.113 0.000 2.220 60 N HA -0.008 4.732 4.740 -0.000 0.000 0.195 60 N C 0.804 176.202 175.510 -0.187 0.000 1.123 60 N CA 0.541 53.514 53.050 -0.128 0.000 0.874 60 N CB 0.049 38.493 38.487 -0.071 0.000 0.995 60 N HN 0.274 nan 8.380 nan 0.000 0.498 61 T N -2.917 111.486 114.554 -0.251 0.000 3.129 61 T HA 0.197 4.547 4.350 -0.000 0.000 0.267 61 T C 0.500 174.881 174.700 -0.532 0.000 1.018 61 T CA -0.451 61.490 62.100 -0.265 0.000 0.903 61 T CB 0.252 69.056 68.868 -0.106 0.000 1.067 61 T HN 0.006 nan 8.240 nan 0.000 0.549 62 Q N 0.632 119.868 119.800 -0.940 0.000 2.624 62 Q HA 0.199 4.539 4.340 -0.000 0.000 0.256 62 Q C -0.216 175.319 176.000 -0.775 0.000 1.119 62 Q CA -0.169 54.638 55.803 -1.659 0.000 0.995 62 Q CB 0.331 28.309 28.738 -1.267 0.000 1.318 62 Q HN 0.489 nan 8.270 nan 0.000 0.534 63 F N 0.862 120.343 119.950 -0.782 0.000 2.490 63 F HA 0.021 4.548 4.527 -0.000 0.000 0.336 63 F C -0.070 175.621 175.800 -0.183 0.000 1.178 63 F CA 0.341 58.177 58.000 -0.274 0.000 1.301 63 F CB 0.618 39.624 39.000 0.010 0.000 1.175 63 F HN 0.368 nan 8.300 nan 0.000 0.593 64 E N 3.715 123.241 120.200 -1.124 0.000 2.283 64 E HA 0.472 4.822 4.350 -0.000 0.000 0.258 64 E C -0.914 175.143 176.600 -0.905 0.000 0.893 64 E CA -0.994 54.976 56.400 -0.717 0.000 0.798 64 E CB 1.463 30.892 29.700 -0.452 0.000 1.242 64 E HN 0.782 nan 8.360 nan 0.000 0.414 65 A N 2.455 125.043 122.820 -0.387 0.000 2.466 65 A HA 0.349 4.669 4.320 -0.000 0.000 0.238 65 A C -0.028 177.503 177.584 -0.089 0.000 1.074 65 A CA -0.066 51.928 52.037 -0.070 0.000 0.774 65 A CB 0.522 19.619 19.000 0.162 0.000 1.015 65 A HN 0.376 nan 8.150 nan 0.000 0.498 66 V N 1.470 121.386 119.914 0.002 0.000 2.638 66 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 66 V C 0.838 176.960 176.094 0.046 0.000 1.052 66 V CA -0.205 62.094 62.300 -0.002 0.000 0.885 66 V CB 1.775 33.589 31.823 -0.014 0.000 0.999 66 V HN 1.268 nan 8.190 nan 0.000 0.424 67 G N 3.787 112.600 108.800 0.023 0.000 2.378 67 G HA2 0.498 4.458 3.960 -0.000 0.000 0.255 67 G HA3 0.498 4.458 3.960 -0.000 0.000 0.255 67 G C -0.461 174.438 174.900 -0.002 0.000 1.270 67 G CA -0.088 45.028 45.100 0.026 0.000 0.876 67 G HN 0.650 nan 8.290 nan 0.000 0.521 68 K N 1.724 122.120 120.400 -0.007 0.000 2.508 68 K HA 0.388 4.708 4.320 -0.000 0.000 0.260 68 K C -0.761 175.680 176.600 -0.265 0.000 0.949 68 K CA -0.749 55.447 56.287 -0.152 0.000 0.834 68 K CB 2.888 35.299 32.500 -0.148 0.000 1.365 68 K HN 0.587 nan 8.250 nan 0.000 0.437 69 E N 1.148 121.053 120.200 -0.492 0.000 2.299 69 E HA 0.528 4.878 4.350 -0.000 0.000 0.265 69 E C -1.235 174.869 176.600 -0.826 0.000 0.911 69 E CA -0.803 55.348 56.400 -0.415 0.000 0.789 69 E CB 1.700 31.293 29.700 -0.178 0.000 1.246 69 E HN 0.228 nan 8.360 nan 0.000 0.427 70 F N 1.043 121.003 119.950 0.017 0.000 2.588 70 F HA 0.247 4.774 4.527 -0.000 0.000 0.310 70 F C 0.347 176.155 175.800 0.012 0.000 1.082 70 F CA -1.133 56.876 58.000 0.015 0.000 0.929 70 F CB 1.315 40.326 39.000 0.017 0.000 1.254 70 F HN 0.415 nan 8.300 nan 0.000 0.455 71 N N 0.517 119.319 118.700 0.170 0.000 2.418 71 N HA 0.118 4.858 4.740 -0.000 0.000 0.283 71 N C 0.645 176.216 175.510 0.102 0.000 1.267 71 N CA -0.486 52.624 53.050 0.102 0.000 0.975 71 N CB 0.174 38.698 38.487 0.062 0.000 1.167 71 N HN 0.574 nan 8.380 nan 0.000 0.581 72 N N -0.387 118.352 118.700 0.064 0.000 2.443 72 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 72 N C 0.487 176.022 175.510 0.041 0.000 1.037 72 N CA 1.027 54.106 53.050 0.048 0.000 0.896 72 N CB -0.286 38.221 38.487 0.034 0.000 0.959 72 N HN 0.620 nan 8.380 nan 0.000 0.442 73 L N -0.043 121.209 121.223 0.047 0.000 2.965 73 L HA 0.290 4.630 4.340 -0.000 0.000 0.254 73 L C 0.249 177.147 176.870 0.046 0.000 1.220 73 L CA 0.040 54.902 54.840 0.037 0.000 1.023 73 L CB 0.189 42.267 42.059 0.031 0.000 1.355 73 L HN 0.007 nan 8.230 nan 0.000 0.545 74 E N -0.427 119.812 120.200 0.066 0.000 2.995 74 E HA 0.150 4.500 4.350 -0.000 0.000 0.203 74 E C 0.952 177.545 176.600 -0.012 0.000 0.980 74 E CA -0.282 56.162 56.400 0.073 0.000 1.172 74 E CB 0.602 30.430 29.700 0.212 0.000 1.088 74 E HN 0.182 nan 8.360 nan 0.000 0.463 75 R N 0.408 120.894 120.500 -0.024 0.000 2.115 75 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 75 R C 1.808 178.038 176.300 -0.116 0.000 1.111 75 R CA 0.866 56.927 56.100 -0.065 0.000 0.976 75 R CB -0.119 30.163 30.300 -0.030 0.000 0.870 75 R HN 0.209 nan 8.270 nan 0.000 0.445 76 R N 0.737 121.181 120.500 -0.094 0.000 2.066 76 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 76 R C 2.460 178.660 176.300 -0.167 0.000 1.131 76 R CA 1.573 57.612 56.100 -0.103 0.000 0.955 76 R CB -0.507 29.756 30.300 -0.063 0.000 0.851 76 R HN 0.307 nan 8.270 nan 0.000 0.432 77 I N -1.310 119.138 120.570 -0.203 0.000 2.546 77 I HA -0.089 4.081 4.170 -0.000 0.000 0.255 77 I C 2.207 177.926 176.117 -0.664 0.000 1.163 77 I CA 1.390 62.517 61.300 -0.290 0.000 1.457 77 I CB -0.411 37.506 38.000 -0.138 0.000 1.092 77 I HN 0.153 nan 8.210 nan 0.000 0.434 78 E N 2.144 121.807 120.200 -0.895 0.000 2.110 78 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 78 E C 1.929 178.244 176.600 -0.475 0.000 0.988 78 E CA 1.691 57.392 56.400 -1.164 0.000 0.804 78 E CB -0.094 29.227 29.700 -0.631 0.000 0.745 78 E HN 0.593 nan 8.360 nan 0.000 0.458 79 N N 0.433 118.960 118.700 -0.288 0.000 2.216 79 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 79 N C 2.001 177.426 175.510 -0.141 0.000 1.017 79 N CA 0.726 53.680 53.050 -0.160 0.000 0.861 79 N CB -0.187 38.232 38.487 -0.113 0.000 0.986 79 N HN 0.225 nan 8.380 nan 0.000 0.428 80 L N 0.289 121.416 121.223 -0.162 0.000 1.989 80 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 80 L C 2.073 178.894 176.870 -0.082 0.000 1.071 80 L CA 1.726 56.500 54.840 -0.110 0.000 0.749 80 L CB -0.609 41.391 42.059 -0.097 0.000 0.890 80 L HN 0.310 nan 8.230 nan 0.000 0.431 81 N N 0.181 118.815 118.700 -0.109 0.000 2.036 81 N HA -0.314 4.426 4.740 -0.000 0.000 0.195 81 N C 1.907 177.435 175.510 0.030 0.000 1.037 81 N CA 2.077 55.129 53.050 0.004 0.000 0.855 81 N CB -0.187 38.321 38.487 0.035 0.000 1.033 81 N HN 0.225 nan 8.380 nan 0.000 0.423 82 K N 0.186 120.576 120.400 -0.017 0.000 2.026 82 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 82 K C 1.986 178.579 176.600 -0.012 0.000 1.048 82 K CA 1.332 57.625 56.287 0.011 0.000 0.929 82 K CB -0.028 32.467 32.500 -0.009 0.000 0.713 82 K HN 0.002 nan 8.250 nan 0.000 0.439 83 K N 0.560 120.929 120.400 -0.052 0.000 2.097 83 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 83 K C 2.016 178.540 176.600 -0.127 0.000 1.049 83 K CA 1.614 57.851 56.287 -0.083 0.000 0.933 83 K CB -0.403 32.040 32.500 -0.094 0.000 0.717 83 K HN 0.406 nan 8.250 nan 0.000 0.442 84 M N 0.474 120.010 119.600 -0.107 0.000 2.099 84 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 84 M C 2.073 178.269 176.300 -0.173 0.000 1.067 84 M CA 1.833 57.028 55.300 -0.176 0.000 1.124 84 M CB -0.160 32.422 32.600 -0.031 0.000 1.353 84 M HN 0.312 nan 8.290 nan 0.000 0.410 85 E N 0.191 120.404 120.200 0.023 0.000 2.047 85 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 85 E C 1.601 178.247 176.600 0.077 0.000 0.987 85 E CA 1.393 57.880 56.400 0.144 0.000 0.799 85 E CB -0.216 29.665 29.700 0.302 0.000 0.752 85 E HN 0.547 nan 8.360 nan 0.000 0.449 86 D N 0.325 120.744 120.400 0.031 0.000 2.123 86 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 86 D C 1.986 178.254 176.300 -0.053 0.000 0.992 86 D CA 1.293 55.303 54.000 0.017 0.000 0.833 86 D CB -0.704 40.093 40.800 -0.006 0.000 0.954 86 D HN 0.260 nan 8.370 nan 0.000 0.455 87 G N 0.077 108.769 108.800 -0.180 0.000 2.491 87 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 87 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 87 G C 1.588 176.283 174.900 -0.341 0.000 1.180 87 G CA 0.523 45.428 45.100 -0.325 0.000 0.774 87 G HN 0.267 nan 8.290 nan 0.000 0.562 88 F N 0.807 120.628 119.950 -0.216 0.000 2.186 88 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 88 F C 3.221 179.096 175.800 0.124 0.000 1.090 88 F CA 0.950 58.852 58.000 -0.164 0.000 1.307 88 F CB -0.484 38.124 39.000 -0.654 0.000 1.019 88 F HN 0.198 nan 8.300 nan 0.000 0.489 89 L N -0.476 120.919 121.223 0.286 0.000 2.042 89 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 89 L C 1.951 178.956 176.870 0.225 0.000 1.076 89 L CA 2.665 57.689 54.840 0.306 0.000 0.749 89 L CB -1.426 40.768 42.059 0.225 0.000 0.893 89 L HN 0.068 nan 8.230 nan 0.000 0.432 90 D N -0.652 119.814 120.400 0.111 0.000 2.178 90 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 90 D C 2.307 178.646 176.300 0.064 0.000 0.974 90 D CA 1.464 55.505 54.000 0.069 0.000 0.841 90 D CB -0.069 40.728 40.800 -0.006 0.000 0.953 90 D HN 0.384 nan 8.370 nan 0.000 0.478 91 V N -0.253 119.661 119.914 0.000 0.000 2.307 91 V HA -0.200 3.919 4.120 -0.000 0.000 0.245 91 V C 2.041 178.087 176.094 -0.080 0.000 1.045 91 V CA 1.334 63.564 62.300 -0.118 0.000 1.024 91 V CB -0.542 31.129 31.823 -0.253 0.000 0.651 91 V HN 0.270 nan 8.190 nan 0.000 0.449 92 W N 0.065 121.466 121.300 0.170 0.000 2.402 92 W HA -0.113 4.547 4.660 -0.000 0.000 0.286 92 W C 2.613 179.215 176.519 0.138 0.000 1.221 92 W CA 1.409 58.850 57.345 0.161 0.000 1.257 92 W CB -0.674 28.886 29.460 0.166 0.000 1.120 92 W HN 0.112 nan 8.180 nan 0.000 0.551 93 T N -0.529 114.213 114.554 0.313 0.000 2.777 93 T HA -0.299 4.051 4.350 -0.000 0.000 0.266 93 T C 1.369 176.176 174.700 0.177 0.000 1.040 93 T CA 1.618 63.846 62.100 0.214 0.000 1.141 93 T CB -0.728 68.240 68.868 0.167 0.000 0.868 93 T HN 0.245 nan 8.240 nan 0.000 0.444 94 Y N 2.650 122.976 120.300 0.043 0.000 2.145 94 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 94 Y C 2.248 178.150 175.900 0.002 0.000 1.145 94 Y CA 1.414 59.515 58.100 0.002 0.000 1.148 94 Y CB -0.394 38.041 38.460 -0.041 0.000 0.981 94 Y HN 0.102 nan 8.280 nan 0.000 0.507 95 N N 0.682 119.483 118.700 0.169 0.000 2.104 95 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 95 N C 1.979 177.506 175.510 0.028 0.000 1.024 95 N CA 1.627 54.714 53.050 0.062 0.000 0.853 95 N CB -0.871 37.644 38.487 0.048 0.000 1.008 95 N HN 0.561 nan 8.380 nan 0.000 0.424 96 A N 1.333 124.218 122.820 0.109 0.000 1.855 96 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 96 A C 2.115 179.701 177.584 0.002 0.000 1.191 96 A CA 1.450 53.538 52.037 0.085 0.000 0.613 96 A CB -0.565 18.511 19.000 0.127 0.000 0.829 96 A HN 0.347 nan 8.150 nan 0.000 0.442 97 E N -0.751 119.429 120.200 -0.033 0.000 2.077 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 97 E C 1.972 178.488 176.600 -0.141 0.000 0.989 97 E CA 1.249 57.606 56.400 -0.073 0.000 0.800 97 E CB -0.271 29.388 29.700 -0.068 0.000 0.746 97 E HN 0.481 nan 8.360 nan 0.000 0.452 98 L N 1.051 122.108 121.223 -0.277 0.000 2.056 98 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 98 L C 2.218 178.994 176.870 -0.157 0.000 1.078 98 L CA 1.220 55.876 54.840 -0.307 0.000 0.749 98 L CB -0.452 41.254 42.059 -0.588 0.000 0.901 98 L HN 0.134 nan 8.230 nan 0.000 0.433 99 L N -1.181 119.977 121.223 -0.109 0.000 2.042 99 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 99 L C 2.336 179.185 176.870 -0.034 0.000 1.076 99 L CA 1.874 56.686 54.840 -0.046 0.000 0.749 99 L CB -0.747 41.311 42.059 -0.002 0.000 0.893 99 L HN 0.128 nan 8.230 nan 0.000 0.432 100 V N -0.935 118.960 119.914 -0.033 0.000 2.358 100 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 100 V C 2.515 178.594 176.094 -0.026 0.000 1.047 100 V CA 1.421 63.709 62.300 -0.019 0.000 1.035 100 V CB -0.542 31.275 31.823 -0.009 0.000 0.658 100 V HN 0.367 nan 8.190 nan 0.000 0.452 101 L N -0.803 120.393 121.223 -0.044 0.000 2.017 101 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 101 L C 2.353 179.204 176.870 -0.032 0.000 1.073 101 L CA 2.092 56.908 54.840 -0.040 0.000 0.745 101 L CB -0.627 41.397 42.059 -0.059 0.000 0.894 101 L HN 0.256 nan 8.230 nan 0.000 0.432 102 M N -1.655 117.921 119.600 -0.040 0.000 2.132 102 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 102 M C 2.008 178.297 176.300 -0.018 0.000 1.065 102 M CA 1.319 56.602 55.300 -0.029 0.000 1.122 102 M CB -0.410 32.171 32.600 -0.033 0.000 1.365 102 M HN 0.126 nan 8.290 nan 0.000 0.411 103 E N 0.420 120.607 120.200 -0.021 0.000 2.152 103 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 103 E C 1.619 178.213 176.600 -0.010 0.000 0.983 103 E CA 0.835 57.223 56.400 -0.020 0.000 0.818 103 E CB -0.479 29.207 29.700 -0.023 0.000 0.758 103 E HN 0.458 nan 8.360 nan 0.000 0.467 104 N N 1.175 119.872 118.700 -0.004 0.000 2.120 104 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 104 N C 1.766 177.285 175.510 0.015 0.000 1.024 104 N CA 1.012 54.067 53.050 0.008 0.000 0.852 104 N CB -0.239 38.251 38.487 0.005 0.000 1.003 104 N HN 0.343 nan 8.380 nan 0.000 0.424 105 E N 0.856 121.061 120.200 0.009 0.000 2.051 105 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 105 E C 1.850 178.471 176.600 0.035 0.000 0.991 105 E CA 0.995 57.405 56.400 0.017 0.000 0.799 105 E CB 0.138 29.843 29.700 0.008 0.000 0.748 105 E HN 0.287 nan 8.360 nan 0.000 0.449 106 R N -0.405 120.109 120.500 0.025 0.000 2.092 106 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 106 R C 2.455 178.785 176.300 0.050 0.000 1.119 106 R CA 1.630 57.752 56.100 0.036 0.000 0.970 106 R CB -0.405 29.894 30.300 -0.002 0.000 0.864 106 R HN 0.175 nan 8.270 nan 0.000 0.440 107 T N 1.793 116.361 114.554 0.024 0.000 2.746 107 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 107 T C 1.885 176.645 174.700 0.099 0.000 1.039 107 T CA 1.006 63.127 62.100 0.035 0.000 1.142 107 T CB -0.102 68.785 68.868 0.031 0.000 0.866 107 T HN 0.132 nan 8.240 nan 0.000 0.444 108 L N 0.810 122.095 121.223 0.104 0.000 2.046 108 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 108 L C 2.435 179.374 176.870 0.115 0.000 1.077 108 L CA 1.238 56.148 54.840 0.116 0.000 0.747 108 L CB -0.559 41.536 42.059 0.060 0.000 0.896 108 L HN 0.202 nan 8.230 nan 0.000 0.432 109 D N -0.419 120.059 120.400 0.131 0.000 2.183 109 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 109 D C 1.894 178.296 176.300 0.169 0.000 0.969 109 D CA 0.921 55.046 54.000 0.208 0.000 0.842 109 D CB -0.050 40.906 40.800 0.259 0.000 0.957 109 D HN 0.194 nan 8.370 nan 0.000 0.484 110 F N 1.984 121.887 119.950 -0.079 0.000 2.102 110 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 110 F C 2.334 177.966 175.800 -0.280 0.000 1.105 110 F CA 1.570 59.439 58.000 -0.219 0.000 1.239 110 F CB -0.372 38.467 39.000 -0.268 0.000 0.991 110 F HN 0.025 nan 8.300 nan 0.000 0.474 111 H N -0.597 118.324 119.070 -0.248 0.000 2.387 111 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 111 H C 1.939 177.035 175.328 -0.387 0.000 1.090 111 H CA 1.671 57.501 56.048 -0.362 0.000 1.332 111 H CB -0.675 28.955 29.762 -0.219 0.000 1.386 111 H HN 0.311 nan 8.280 nan 0.000 0.516 112 D N 0.240 120.580 120.400 -0.100 0.000 2.104 112 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 112 D C 2.432 178.612 176.300 -0.199 0.000 0.994 112 D CA 1.493 55.446 54.000 -0.078 0.000 0.830 112 D CB -0.119 40.750 40.800 0.116 0.000 0.959 112 D HN 0.214 nan 8.370 nan 0.000 0.452 113 S N -0.511 114.933 115.700 -0.427 0.000 2.383 113 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 113 S C 1.770 176.023 174.600 -0.578 0.000 1.026 113 S CA 1.114 58.820 58.200 -0.823 0.000 0.981 113 S CB -0.275 62.143 63.200 -1.303 0.000 0.818 113 S HN 0.209 nan 8.310 nan 0.000 0.472 114 N N 1.168 119.467 118.700 -0.669 0.000 2.142 114 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 114 N C 1.798 176.903 175.510 -0.676 0.000 1.023 114 N CA 1.379 53.993 53.050 -0.727 0.000 0.852 114 N CB -0.787 37.072 38.487 -1.048 0.000 0.998 114 N HN 0.306 nan 8.380 nan 0.000 0.424 115 V N 1.816 121.321 119.914 -0.682 0.000 2.307 115 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 115 V C 2.536 178.520 176.094 -0.183 0.000 1.045 115 V CA 1.303 63.328 62.300 -0.457 0.000 1.024 115 V CB -0.385 31.204 31.823 -0.390 0.000 0.651 115 V HN 0.265 nan 8.190 nan 0.000 0.449 116 K N 0.484 120.807 120.400 -0.129 0.000 2.057 116 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 116 K C 1.910 178.569 176.600 0.099 0.000 1.049 116 K CA 1.659 57.993 56.287 0.079 0.000 0.931 116 K CB -0.376 32.190 32.500 0.109 0.000 0.714 116 K HN 0.444 nan 8.250 nan 0.000 0.440 117 N N 1.206 119.875 118.700 -0.052 0.000 2.331 117 N HA -0.142 4.598 4.740 -0.000 0.000 0.180 117 N C 1.696 177.215 175.510 0.015 0.000 1.019 117 N CA 0.503 53.539 53.050 -0.024 0.000 0.881 117 N CB -0.240 38.186 38.487 -0.102 0.000 0.972 117 N HN 0.117 nan 8.380 nan 0.000 0.435 118 L N 0.095 121.308 121.223 -0.017 0.000 2.056 118 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 118 L C 2.148 179.095 176.870 0.128 0.000 1.078 118 L CA 1.433 56.287 54.840 0.023 0.000 0.749 118 L CB -0.980 41.048 42.059 -0.050 0.000 0.901 118 L HN 0.110 nan 8.230 nan 0.000 0.433 119 Y N 0.484 120.829 120.300 0.076 0.000 2.097 119 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 119 Y C 2.262 178.292 175.900 0.215 0.000 1.152 119 Y CA 2.223 60.454 58.100 0.218 0.000 1.136 119 Y CB -0.332 38.323 38.460 0.325 0.000 0.975 119 Y HN 0.304 nan 8.280 nan 0.000 0.498 120 D N 0.153 120.720 120.400 0.278 0.000 2.144 120 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 120 D C 2.062 178.375 176.300 0.021 0.000 0.984 120 D CA 1.337 55.418 54.000 0.135 0.000 0.834 120 D CB -0.301 40.590 40.800 0.152 0.000 0.955 120 D HN 0.390 nan 8.370 nan 0.000 0.465 121 K N 0.642 121.062 120.400 0.033 0.000 2.057 121 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 121 K C 1.990 178.565 176.600 -0.042 0.000 1.049 121 K CA 0.773 57.068 56.287 0.012 0.000 0.931 121 K CB 0.032 32.557 32.500 0.042 0.000 0.714 121 K HN -0.064 nan 8.250 nan 0.000 0.440 122 V N 1.309 121.175 119.914 -0.080 0.000 2.307 122 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 122 V C 2.534 178.338 176.094 -0.484 0.000 1.045 122 V CA 2.038 64.202 62.300 -0.227 0.000 1.024 122 V CB -0.581 31.129 31.823 -0.188 0.000 0.651 122 V HN 0.423 nan 8.190 nan 0.000 0.449 123 R N -0.260 119.935 120.500 -0.508 0.000 2.113 123 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 123 R C 2.277 178.432 176.300 -0.241 0.000 1.142 123 R CA 2.108 57.942 56.100 -0.443 0.000 0.953 123 R CB -0.512 29.730 30.300 -0.097 0.000 0.860 123 R HN 0.377 nan 8.270 nan 0.000 0.438 124 L N 0.538 121.682 121.223 -0.131 0.000 2.083 124 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 124 L C 2.613 179.451 176.870 -0.053 0.000 1.083 124 L CA 2.040 56.845 54.840 -0.059 0.000 0.752 124 L CB -1.061 40.985 42.059 -0.022 0.000 0.899 124 L HN 0.509 nan 8.230 nan 0.000 0.433 125 Q N -0.463 119.294 119.800 -0.073 0.000 1.942 125 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 125 Q C 1.572 177.602 176.000 0.050 0.000 0.987 125 Q CA 1.377 57.192 55.803 0.020 0.000 0.844 125 Q CB -0.269 28.491 28.738 0.035 0.000 0.911 125 Q HN 0.544 nan 8.270 nan 0.000 0.423 126 L N 2.010 123.154 121.223 -0.132 0.000 3.168 126 L HA -0.048 4.292 4.340 -0.000 0.000 0.253 126 L C 1.502 178.324 176.870 -0.081 0.000 1.384 126 L CA -0.427 54.328 54.840 -0.142 0.000 1.131 126 L CB -0.827 40.914 42.059 -0.531 0.000 1.552 126 L HN 0.087 nan 8.230 nan 0.000 0.431 127 R N 0.605 121.109 120.500 0.007 0.000 2.446 127 R HA -0.284 4.056 4.340 -0.000 0.000 0.206 127 R C 1.919 178.250 176.300 0.052 0.000 1.011 127 R CA 2.124 58.238 56.100 0.023 0.000 0.780 127 R CB -1.531 28.794 30.300 0.041 0.000 0.782 127 R HN 0.777 nan 8.270 nan 0.000 0.428 128 D N -0.263 120.197 120.400 0.099 0.000 2.398 128 D HA 0.166 4.806 4.640 -0.000 0.000 0.210 128 D C 1.275 177.736 176.300 0.268 0.000 1.094 128 D CA 0.062 54.162 54.000 0.167 0.000 0.839 128 D CB -0.247 40.640 40.800 0.144 0.000 0.963 128 D HN 0.376 nan 8.370 nan 0.000 0.506 129 N N 0.227 119.046 118.700 0.198 0.000 2.515 129 N HA 0.259 4.999 4.740 -0.000 0.000 0.185 129 N C 0.498 176.010 175.510 0.003 0.000 1.109 129 N CA 0.682 53.881 53.050 0.249 0.000 0.903 129 N CB 0.943 39.623 38.487 0.321 0.000 0.969 129 N HN 0.588 nan 8.380 nan 0.000 0.450 130 A N -0.090 122.586 122.820 -0.241 0.000 2.556 130 A HA 0.402 4.721 4.320 -0.000 0.000 0.294 130 A C -0.839 176.446 177.584 -0.498 0.000 1.091 130 A CA -0.636 51.059 52.037 -0.571 0.000 0.704 130 A CB 1.847 20.457 19.000 -0.651 0.000 1.300 130 A HN -0.094 nan 8.150 nan 0.000 0.406 131 K N 0.991 121.068 120.400 -0.538 0.000 2.240 131 K HA 0.352 4.672 4.320 -0.000 0.000 0.271 131 K C -0.482 176.062 176.600 -0.094 0.000 1.018 131 K CA -0.305 55.825 56.287 -0.262 0.000 0.874 131 K CB 1.116 33.459 32.500 -0.261 0.000 1.098 131 K HN 0.803 nan 8.250 nan 0.000 0.458 132 E N 3.878 124.059 120.200 -0.032 0.000 2.104 132 E HA 0.088 4.438 4.350 -0.000 0.000 0.278 132 E C 0.408 176.924 176.600 -0.140 0.000 1.127 132 E CA -0.234 56.074 56.400 -0.154 0.000 0.897 132 E CB 0.430 30.100 29.700 -0.050 0.000 1.043 132 E HN 0.557 nan 8.360 nan 0.000 0.410 133 L N 3.480 124.596 121.223 -0.177 0.000 2.465 133 L HA 0.101 4.441 4.340 -0.000 0.000 0.224 133 L C 1.602 178.434 176.870 -0.062 0.000 1.145 133 L CA 1.033 55.821 54.840 -0.087 0.000 0.834 133 L CB -0.351 41.671 42.059 -0.061 0.000 0.944 133 L HN 0.850 nan 8.230 nan 0.000 0.451 134 G N 0.782 109.529 108.800 -0.088 0.000 2.176 134 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 134 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 134 G C 0.568 175.481 174.900 0.022 0.000 1.024 134 G CA 0.602 45.663 45.100 -0.065 0.000 0.755 134 G HN 0.555 nan 8.290 nan 0.000 0.507 135 N N -1.055 117.683 118.700 0.063 0.000 2.167 135 N HA 0.387 5.127 4.740 -0.000 0.000 0.234 135 N C 1.323 176.909 175.510 0.127 0.000 1.312 135 N CA 0.729 53.843 53.050 0.106 0.000 0.861 135 N CB 0.192 38.717 38.487 0.064 0.000 1.217 135 N HN 1.517 nan 8.380 nan 0.000 0.504 136 G N -0.062 108.858 108.800 0.200 0.000 2.176 136 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 136 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 136 G C -0.173 174.910 174.900 0.306 0.000 0.986 136 G CA 0.150 45.421 45.100 0.284 0.000 0.643 136 G HN 0.459 nan 8.290 nan 0.000 0.522 137 C N -0.092 119.245 119.300 0.062 0.000 2.470 137 C HA 0.882 5.342 4.460 -0.000 0.000 0.341 137 C C -0.272 174.499 174.990 -0.365 0.000 1.190 137 C CA -0.786 58.233 59.018 0.002 0.000 1.904 137 C CB 0.880 28.669 27.740 0.082 0.000 2.354 137 C HN 0.296 nan 8.230 nan 0.000 0.509 138 F N 1.076 121.009 119.950 -0.029 0.000 2.529 138 F HA 0.448 4.975 4.527 -0.000 0.000 0.320 138 F C 0.125 175.734 175.800 -0.317 0.000 1.118 138 F CA -0.448 57.413 58.000 -0.232 0.000 0.915 138 F CB 1.158 39.915 39.000 -0.405 0.000 1.161 138 F HN 0.551 nan 8.300 nan 0.000 0.445 139 E N 3.915 124.021 120.200 -0.156 0.000 2.092 139 E HA 0.396 4.746 4.350 -0.000 0.000 0.271 139 E C -1.103 175.339 176.600 -0.263 0.000 0.919 139 E CA -0.640 55.688 56.400 -0.119 0.000 0.760 139 E CB 0.760 30.429 29.700 -0.052 0.000 1.106 139 E HN 0.375 nan 8.360 nan 0.000 0.408 140 F N 2.781 122.648 119.950 -0.138 0.000 2.496 140 F HA 0.061 4.588 4.527 -0.000 0.000 0.344 140 F C 1.089 176.758 175.800 -0.218 0.000 1.155 140 F CA 0.182 58.059 58.000 -0.205 0.000 1.302 140 F CB 0.259 39.205 39.000 -0.091 0.000 1.159 140 F HN 0.626 nan 8.300 nan 0.000 0.595 141 Y N -0.738 119.587 120.300 0.041 0.000 2.138 141 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 141 Y C 1.078 176.851 175.900 -0.211 0.000 1.115 141 Y CA 0.537 58.514 58.100 -0.205 0.000 1.105 141 Y CB -0.064 38.089 38.460 -0.512 0.000 1.004 141 Y HN 0.319 nan 8.280 nan 0.000 0.494 142 H N 1.148 120.401 119.070 0.305 0.000 2.517 142 H HA 0.289 4.845 4.556 -0.000 0.000 0.317 142 H C 0.418 175.811 175.328 0.107 0.000 1.080 142 H CA -0.522 55.627 56.048 0.169 0.000 1.301 142 H CB 0.464 30.311 29.762 0.140 0.000 1.425 142 H HN 0.159 nan 8.280 nan 0.000 0.471 143 K N 1.295 121.778 120.400 0.139 0.000 2.620 143 K HA 0.025 4.345 4.320 -0.000 0.000 0.276 143 K C 0.433 176.966 176.600 -0.112 0.000 0.978 143 K CA 0.826 57.120 56.287 0.012 0.000 1.032 143 K CB -0.561 31.942 32.500 0.005 0.000 0.832 143 K HN 0.888 nan 8.250 nan 0.000 0.496 144 c N 3.577 121.999 118.600 -0.297 0.000 2.608 144 c HA 0.651 5.221 4.570 -0.000 0.000 0.325 144 c C -1.160 172.697 174.090 -0.388 0.000 1.147 144 c CA -0.208 55.828 56.329 -0.490 0.000 1.359 144 c CB 0.578 42.344 42.510 -1.240 0.000 1.912 144 c HN 1.089 nan 8.230 nan 0.000 0.466 145 D N 3.340 123.570 120.400 -0.283 0.000 2.494 145 D HA 0.204 4.844 4.640 -0.000 0.000 0.259 145 D C 0.733 176.877 176.300 -0.260 0.000 1.109 145 D CA -0.469 53.394 54.000 -0.228 0.000 1.040 145 D CB 0.605 41.316 40.800 -0.148 0.000 1.175 145 D HN 0.741 nan 8.370 nan 0.000 0.584 146 N N -0.148 118.408 118.700 -0.239 0.000 2.132 146 N HA -0.264 4.476 4.740 -0.000 0.000 0.191 146 N C 1.674 177.061 175.510 -0.205 0.000 1.015 146 N CA 1.834 54.724 53.050 -0.266 0.000 0.864 146 N CB -0.131 38.241 38.487 -0.191 0.000 1.006 146 N HN 0.645 nan 8.380 nan 0.000 0.430 147 E N 0.682 120.794 120.200 -0.146 0.000 2.072 147 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 147 E C 2.240 178.779 176.600 -0.101 0.000 0.982 147 E CA 1.063 57.402 56.400 -0.101 0.000 0.803 147 E CB -0.515 29.143 29.700 -0.070 0.000 0.755 147 E HN 0.389 nan 8.360 nan 0.000 0.453 148 c N 0.283 118.803 118.600 -0.134 0.000 2.446 148 c HA -0.024 4.546 4.570 -0.000 0.000 0.277 148 c C 2.659 176.630 174.090 -0.200 0.000 1.275 148 c CA 0.942 57.193 56.329 -0.130 0.000 1.727 148 c CB -0.710 41.677 42.510 -0.205 0.000 2.010 148 c HN 0.508 nan 8.230 nan 0.000 0.486 149 M N 1.836 121.268 119.600 -0.279 0.000 2.067 149 M HA 0.018 4.498 4.480 -0.000 0.000 0.260 149 M C 2.413 178.574 176.300 -0.231 0.000 1.069 149 M CA 2.831 57.958 55.300 -0.289 0.000 1.117 149 M CB -1.093 31.257 32.600 -0.417 0.000 1.334 149 M HN 0.578 nan 8.290 nan 0.000 0.407 150 E N -0.878 119.205 120.200 -0.195 0.000 2.273 150 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 150 E C 1.959 178.508 176.600 -0.086 0.000 1.002 150 E CA 1.846 58.166 56.400 -0.133 0.000 0.828 150 E CB -1.323 28.319 29.700 -0.096 0.000 0.747 150 E HN 0.709 nan 8.360 nan 0.000 0.491 151 S N -0.093 115.574 115.700 -0.054 0.000 2.368 151 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 151 S C 2.288 176.923 174.600 0.059 0.000 1.029 151 S CA 1.174 59.405 58.200 0.051 0.000 0.988 151 S CB -0.095 63.221 63.200 0.193 0.000 0.838 151 S HN 0.478 nan 8.310 nan 0.000 0.462 152 V N 2.388 122.251 119.914 -0.085 0.000 2.244 152 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 152 V C 2.235 178.255 176.094 -0.125 0.000 1.042 152 V CA 1.680 63.895 62.300 -0.142 0.000 1.006 152 V CB -0.637 31.013 31.823 -0.287 0.000 0.641 152 V HN 0.434 nan 8.190 nan 0.000 0.446 153 K N 0.399 120.642 120.400 -0.262 0.000 2.103 153 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 153 K C 2.067 178.645 176.600 -0.036 0.000 1.048 153 K CA 1.398 57.530 56.287 -0.258 0.000 0.930 153 K CB -0.407 31.878 32.500 -0.358 0.000 0.716 153 K HN 0.349 nan 8.250 nan 0.000 0.444 154 N N 0.612 119.296 118.700 -0.026 0.000 2.443 154 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 154 N C 1.162 176.698 175.510 0.044 0.000 1.037 154 N CA 1.270 54.331 53.050 0.018 0.000 0.896 154 N CB 0.064 38.561 38.487 0.016 0.000 0.959 154 N HN 0.403 nan 8.380 nan 0.000 0.442 155 G N -1.469 107.363 108.800 0.054 0.000 2.196 155 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 155 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 155 G C 1.012 175.955 174.900 0.071 0.000 0.975 155 G CA 1.701 46.844 45.100 0.072 0.000 0.648 155 G HN 0.624 nan 8.290 nan 0.000 0.538 156 T N -1.198 113.398 114.554 0.070 0.000 3.054 156 T HA 0.369 4.719 4.350 -0.000 0.000 0.259 156 T C 1.039 175.777 174.700 0.065 0.000 1.092 156 T CA 0.894 63.026 62.100 0.052 0.000 1.121 156 T CB 0.006 68.896 68.868 0.036 0.000 0.912 156 T HN 0.776 nan 8.240 nan 0.000 0.489 157 Y N 2.778 123.066 120.300 -0.019 0.000 2.916 157 Y HA 0.287 4.837 4.550 -0.000 0.000 0.344 157 Y C 0.291 176.184 175.900 -0.011 0.000 1.282 157 Y CA 0.967 59.057 58.100 -0.017 0.000 1.604 157 Y CB -0.633 37.815 38.460 -0.019 0.000 1.207 157 Y HN 0.491 nan 8.280 nan 0.000 0.561 158 D N 2.386 122.415 120.400 -0.619 0.000 2.602 158 D HA 0.347 4.987 4.640 -0.000 0.000 0.215 158 D C 0.115 176.161 176.300 -0.422 0.000 1.148 158 D CA -0.159 53.564 54.000 -0.462 0.000 0.764 158 D CB -1.068 39.620 40.800 -0.186 0.000 2.364 158 D HN 0.931 nan 8.370 nan 0.000 0.484 159 Y N -1.388 118.702 120.300 -0.349 0.000 2.365 159 Y HA 0.421 4.971 4.550 -0.000 0.000 0.287 159 Y C 0.807 176.626 175.900 -0.135 0.000 1.162 159 Y CA 2.168 60.142 58.100 -0.211 0.000 1.260 159 Y CB -2.070 36.317 38.460 -0.123 0.000 0.976 159 Y HN 1.116 nan 8.280 nan 0.000 0.548 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.052 63.100 -0.079 0.000 0.800 160 P CB 0.000 31.662 31.700 -0.064 0.000 0.726