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 2ibx_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.867 174.900 -0.055 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 2 L N 0.642 121.816 121.223 -0.081 0.000 2.051 2 L HA -0.141 4.198 4.340 -0.001 0.000 0.214 2 L C 2.169 178.785 176.870 -0.424 0.000 1.076 2 L CA 1.687 56.339 54.840 -0.312 0.000 0.758 2 L CB -0.233 41.505 42.059 -0.534 0.000 0.890 2 L HN 0.576 nan 8.230 nan 0.000 0.433 3 F N -0.991 118.933 119.950 -0.043 0.000 2.727 3 F HA 0.239 4.766 4.527 -0.001 0.000 0.302 3 F C 1.766 177.546 175.800 -0.032 0.000 1.097 3 F CA 0.570 58.550 58.000 -0.034 0.000 1.330 3 F CB 0.092 39.064 39.000 -0.046 0.000 1.084 3 F HN 0.148 nan 8.300 nan 0.000 0.578 4 G N 0.201 109.016 108.800 0.024 0.000 2.184 4 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.264 4 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.264 4 G C 1.170 175.933 174.900 -0.229 0.000 0.975 4 G CA 0.517 45.609 45.100 -0.013 0.000 0.642 4 G HN 0.562 nan 8.290 nan 0.000 0.536 5 A N -0.083 122.499 122.820 -0.397 0.000 1.896 5 A HA 0.662 4.981 4.320 -0.001 0.000 0.213 5 A C 1.206 178.356 177.584 -0.723 0.000 1.306 5 A CA 0.838 52.267 52.037 -1.013 0.000 0.626 5 A CB -0.106 18.492 19.000 -0.671 0.000 0.994 5 A HN 0.781 nan 8.150 nan 0.000 0.475 6 I N 0.565 120.892 120.570 -0.404 0.000 2.662 6 I HA 0.208 4.377 4.170 -0.001 0.000 0.285 6 I C 1.138 177.110 176.117 -0.241 0.000 1.161 6 I CA 0.895 62.016 61.300 -0.297 0.000 1.415 6 I CB 0.337 38.220 38.000 -0.196 0.000 1.385 6 I HN 0.635 nan 8.210 nan 0.000 0.552 7 A N 4.335 127.017 122.820 -0.230 0.000 2.791 7 A HA -0.121 4.199 4.320 -0.001 0.000 0.292 7 A C 0.804 178.290 177.584 -0.164 0.000 1.487 7 A CA 0.955 52.893 52.037 -0.165 0.000 0.760 7 A CB -2.002 16.926 19.000 -0.120 0.000 1.031 7 A HN 1.074 nan 8.150 nan 0.000 0.503 8 G N -1.127 107.534 108.800 -0.232 0.000 3.341 8 G HA2 0.520 4.479 3.960 -0.001 0.000 0.186 8 G HA3 0.520 4.479 3.960 -0.001 0.000 0.186 8 G C 0.553 175.354 174.900 -0.165 0.000 1.430 8 G CA 0.306 45.282 45.100 -0.207 0.000 0.961 8 G HN 1.219 nan 8.290 nan 0.000 0.767 9 F N 0.876 120.743 119.950 -0.139 0.000 2.780 9 F HA 0.517 5.044 4.527 -0.001 0.000 0.299 9 F C 0.455 176.153 175.800 -0.169 0.000 1.146 9 F CA -0.763 57.141 58.000 -0.160 0.000 1.428 9 F CB -0.278 38.594 39.000 -0.213 0.000 1.115 9 F HN -0.104 nan 8.300 nan 0.000 0.583 10 I N 1.337 121.631 120.570 -0.460 0.000 2.330 10 I HA 0.198 4.367 4.170 -0.001 0.000 0.286 10 I C 0.932 176.916 176.117 -0.223 0.000 1.025 10 I CA -0.413 60.718 61.300 -0.282 0.000 1.197 10 I CB 1.325 39.090 38.000 -0.393 0.000 1.358 10 I HN 0.049 nan 8.210 nan 0.000 0.467 11 E N 4.002 124.133 120.200 -0.115 0.000 2.070 11 E HA -0.095 4.255 4.350 -0.001 0.000 0.197 11 E C 0.952 177.488 176.600 -0.108 0.000 1.004 11 E CA 1.266 57.614 56.400 -0.086 0.000 0.805 11 E CB 0.187 29.868 29.700 -0.032 0.000 0.744 11 E HN 0.846 nan 8.360 nan 0.000 0.451 12 G N -1.512 107.215 108.800 -0.122 0.000 2.677 12 G HA2 0.482 4.441 3.960 -0.001 0.000 0.291 12 G HA3 0.482 4.441 3.960 -0.001 0.000 0.291 12 G C -0.363 174.420 174.900 -0.195 0.000 1.435 12 G CA -0.533 44.490 45.100 -0.128 0.000 0.826 12 G HN 0.253 nan 8.290 nan 0.000 0.491 13 G N -1.173 107.522 108.800 -0.174 0.000 2.750 13 G HA2 0.336 4.295 3.960 -0.001 0.000 0.250 13 G HA3 0.336 4.295 3.960 -0.001 0.000 0.250 13 G C -0.715 174.155 174.900 -0.050 0.000 1.230 13 G CA -0.143 44.839 45.100 -0.196 0.000 0.883 13 G HN 0.421 nan 8.290 nan 0.000 0.573 14 W N 0.652 121.909 121.300 -0.072 0.000 2.347 14 W HA 0.358 5.018 4.660 -0.001 0.000 0.321 14 W C 1.024 177.420 176.519 -0.206 0.000 0.971 14 W CA -1.121 56.145 57.345 -0.131 0.000 1.508 14 W CB 0.776 30.148 29.460 -0.146 0.000 1.299 14 W HN 0.506 nan 8.180 nan 0.000 0.399 15 Q N 0.973 120.807 119.800 0.057 0.000 2.366 15 Q HA -0.164 4.175 4.340 -0.001 0.000 0.214 15 Q C 1.737 177.663 176.000 -0.123 0.000 0.994 15 Q CA 1.774 57.562 55.803 -0.025 0.000 0.909 15 Q CB -0.191 28.544 28.738 -0.004 0.000 0.918 15 Q HN 0.657 nan 8.270 nan 0.000 0.436 16 G N -1.102 107.505 108.800 -0.321 0.000 3.159 16 G HA2 0.165 4.125 3.960 -0.001 0.000 0.232 16 G HA3 0.165 4.125 3.960 -0.001 0.000 0.232 16 G C 0.386 174.829 174.900 -0.762 0.000 1.116 16 G CA -0.385 44.391 45.100 -0.541 0.000 0.767 16 G HN 0.191 nan 8.290 nan 0.000 0.547 17 M N 2.071 121.331 119.600 -0.567 0.000 2.289 17 M HA 0.367 4.846 4.480 -0.001 0.000 0.354 17 M C -0.311 175.950 176.300 -0.066 0.000 1.210 17 M CA -0.235 54.933 55.300 -0.220 0.000 1.174 17 M CB 1.034 33.655 32.600 0.035 0.000 1.297 17 M HN -0.121 nan 8.290 nan 0.000 0.423 18 V N 3.082 122.966 119.914 -0.050 0.000 3.177 18 V HA 0.147 4.266 4.120 -0.001 0.000 0.342 18 V C 0.287 176.360 176.094 -0.035 0.000 1.379 18 V CA 0.105 62.380 62.300 -0.041 0.000 1.191 18 V CB -0.088 31.712 31.823 -0.038 0.000 1.167 18 V HN 0.778 nan 8.190 nan 0.000 0.471 19 D N 0.393 120.780 120.400 -0.021 0.000 2.514 19 D HA 0.389 5.029 4.640 -0.001 0.000 0.225 19 D C 0.672 176.944 176.300 -0.047 0.000 1.159 19 D CA 0.985 54.977 54.000 -0.015 0.000 0.823 19 D CB 1.516 42.342 40.800 0.043 0.000 1.097 19 D HN 0.421 nan 8.370 nan 0.000 0.519 20 G N -1.106 107.650 108.800 -0.074 0.000 2.349 20 G HA2 0.132 4.091 3.960 -0.001 0.000 0.294 20 G HA3 0.132 4.091 3.960 -0.001 0.000 0.294 20 G C -0.672 174.166 174.900 -0.104 0.000 1.380 20 G CA -0.541 44.481 45.100 -0.130 0.000 0.811 20 G HN -0.033 nan 8.290 nan 0.000 0.519 21 W N -0.373 120.755 121.300 -0.288 0.000 2.574 21 W HA 0.336 4.996 4.660 -0.001 0.000 0.282 21 W C 0.292 176.468 176.519 -0.573 0.000 1.197 21 W CA 0.435 57.454 57.345 -0.543 0.000 1.376 21 W CB -0.234 28.693 29.460 -0.889 0.000 1.091 21 W HN 0.409 nan 8.180 nan 0.000 0.569 22 Y N -0.546 119.877 120.300 0.205 0.000 2.524 22 Y HA 0.729 5.278 4.550 -0.001 0.000 0.344 22 Y C 0.782 176.727 175.900 0.075 0.000 1.012 22 Y CA -0.604 57.533 58.100 0.061 0.000 1.068 22 Y CB 1.475 39.932 38.460 -0.005 0.000 1.249 22 Y HN -0.128 nan 8.280 nan 0.000 0.468 23 G N 0.100 109.015 108.800 0.191 0.000 2.494 23 G HA2 0.473 4.432 3.960 -0.001 0.000 0.308 23 G HA3 0.473 4.432 3.960 -0.001 0.000 0.308 23 G C -2.449 172.535 174.900 0.139 0.000 1.263 23 G CA -0.896 44.307 45.100 0.171 0.000 0.840 23 G HN 0.401 nan 8.290 nan 0.000 0.479 24 Y N -0.714 119.888 120.300 0.504 0.000 2.524 24 Y HA 0.712 5.261 4.550 -0.001 0.000 0.344 24 Y C -0.211 175.937 175.900 0.414 0.000 1.012 24 Y CA -0.728 57.661 58.100 0.481 0.000 1.068 24 Y CB 2.446 41.081 38.460 0.290 0.000 1.249 24 Y HN 0.730 nan 8.280 nan 0.000 0.468 25 H N 1.440 120.686 119.070 0.294 0.000 2.529 25 H HA 0.452 5.007 4.556 -0.001 0.000 0.348 25 H C -1.215 174.133 175.328 0.034 0.000 1.079 25 H CA -1.009 54.931 56.048 -0.180 0.000 1.198 25 H CB 0.713 30.043 29.762 -0.719 0.000 1.521 25 H HN 0.821 nan 8.280 nan 0.000 0.514 26 H N 1.122 119.897 119.070 -0.492 0.000 2.670 26 H HA 0.684 5.240 4.556 -0.001 0.000 0.361 26 H C -1.091 173.877 175.328 -0.601 0.000 1.169 26 H CA -1.020 54.818 56.048 -0.351 0.000 1.198 26 H CB 1.825 31.466 29.762 -0.201 0.000 1.700 26 H HN 0.451 nan 8.280 nan 0.000 0.542 27 S N 2.643 118.122 115.700 -0.368 0.000 2.653 27 S HA 0.378 4.847 4.470 -0.001 0.000 0.268 27 S C -1.550 173.016 174.600 -0.057 0.000 1.153 27 S CA -0.690 57.319 58.200 -0.318 0.000 1.036 27 S CB -0.009 63.047 63.200 -0.240 0.000 1.103 27 S HN 1.118 nan 8.310 nan 0.000 0.466 28 N N 3.215 121.907 118.700 -0.014 0.000 3.550 28 N HA 0.409 5.148 4.740 -0.001 0.000 0.345 28 N C 0.523 176.030 175.510 -0.005 0.000 1.647 28 N CA -0.648 52.405 53.050 0.005 0.000 0.737 28 N CB -0.263 38.223 38.487 -0.001 0.000 2.178 28 N HN 0.437 nan 8.380 nan 0.000 0.638 29 E N -0.275 119.920 120.200 -0.008 0.000 2.072 29 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 29 E C 0.700 177.295 176.600 -0.008 0.000 0.985 29 E CA 1.146 57.541 56.400 -0.008 0.000 0.801 29 E CB -0.170 29.525 29.700 -0.009 0.000 0.750 29 E HN 0.525 nan 8.360 nan 0.000 0.452 30 Q N -0.036 119.760 119.800 -0.007 0.000 2.373 30 Q HA 0.127 4.467 4.340 -0.001 0.000 0.206 30 Q C 0.305 176.311 176.000 0.009 0.000 0.942 30 Q CA 0.223 56.024 55.803 -0.004 0.000 0.953 30 Q CB 0.749 29.479 28.738 -0.014 0.000 1.022 30 Q HN 0.290 nan 8.270 nan 0.000 0.502 31 G N 0.140 108.941 108.800 0.001 0.000 2.342 31 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.220 31 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.220 31 G C -0.963 173.891 174.900 -0.077 0.000 1.243 31 G CA -0.509 44.580 45.100 -0.019 0.000 1.083 31 G HN 0.536 nan 8.290 nan 0.000 0.500 32 S N -1.379 114.205 115.700 -0.193 0.000 2.565 32 S HA 1.013 5.483 4.470 -0.001 0.000 0.274 32 S C -0.046 174.176 174.600 -0.631 0.000 1.144 32 S CA 0.628 58.440 58.200 -0.646 0.000 0.849 32 S CB 1.437 64.337 63.200 -0.501 0.000 1.103 32 S HN 2.903 nan 8.310 nan 0.000 0.455 33 G N 0.597 108.736 108.800 -1.100 0.000 2.435 33 G HA2 0.533 4.492 3.960 -0.001 0.000 0.296 33 G HA3 0.533 4.492 3.960 -0.001 0.000 0.296 33 G C -2.455 172.143 174.900 -0.505 0.000 1.240 33 G CA -0.655 44.118 45.100 -0.545 0.000 0.872 33 G HN 0.756 nan 8.290 nan 0.000 0.480 34 Y N -0.008 120.349 120.300 0.095 0.000 2.446 34 Y HA 0.706 5.255 4.550 -0.001 0.000 0.345 34 Y C 0.358 176.371 175.900 0.189 0.000 0.984 34 Y CA -0.363 57.826 58.100 0.149 0.000 1.058 34 Y CB 2.715 41.230 38.460 0.092 0.000 1.220 34 Y HN 0.806 nan 8.280 nan 0.000 0.455 35 A N 2.046 125.119 122.820 0.421 0.000 2.411 35 A HA 0.772 5.092 4.320 -0.001 0.000 0.285 35 A C -0.525 177.311 177.584 0.420 0.000 1.129 35 A CA -0.667 51.578 52.037 0.346 0.000 0.736 35 A CB 0.143 19.300 19.000 0.262 0.000 1.186 35 A HN 0.897 nan 8.150 nan 0.000 0.445 36 A N 2.181 125.182 122.820 0.302 0.000 2.531 36 A HA 0.390 4.709 4.320 -0.001 0.000 0.236 36 A C 0.214 177.973 177.584 0.292 0.000 1.062 36 A CA 0.228 52.420 52.037 0.258 0.000 0.760 36 A CB 0.095 19.182 19.000 0.145 0.000 0.995 36 A HN 0.771 nan 8.150 nan 0.000 0.501 37 D N 2.010 122.588 120.400 0.297 0.000 2.317 37 D HA 0.176 4.816 4.640 -0.001 0.000 0.234 37 D C 0.708 177.141 176.300 0.222 0.000 1.112 37 D CA -0.279 53.919 54.000 0.330 0.000 0.840 37 D CB 0.744 41.726 40.800 0.304 0.000 1.078 37 D HN 0.562 nan 8.370 nan 0.000 0.486 38 K N 2.576 123.081 120.400 0.176 0.000 2.057 38 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 38 K C 1.578 178.252 176.600 0.123 0.000 1.050 38 K CA 1.084 57.442 56.287 0.119 0.000 0.935 38 K CB 0.387 32.939 32.500 0.086 0.000 0.715 38 K HN 0.495 nan 8.250 nan 0.000 0.439 39 E N 0.534 120.816 120.200 0.136 0.000 2.015 39 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 39 E C 2.203 178.897 176.600 0.155 0.000 0.991 39 E CA 1.702 58.176 56.400 0.124 0.000 0.802 39 E CB -0.037 29.728 29.700 0.108 0.000 0.759 39 E HN 0.279 nan 8.360 nan 0.000 0.447 40 S N 0.437 116.250 115.700 0.187 0.000 2.359 40 S HA -0.203 4.266 4.470 -0.001 0.000 0.224 40 S C 2.165 177.011 174.600 0.409 0.000 1.035 40 S CA 1.697 60.040 58.200 0.239 0.000 1.018 40 S CB -0.875 62.438 63.200 0.189 0.000 0.876 40 S HN 0.116 nan 8.310 nan 0.000 0.448 41 T N 1.996 116.765 114.554 0.358 0.000 2.580 41 T HA -0.200 4.149 4.350 -0.001 0.000 0.265 41 T C 1.994 176.812 174.700 0.196 0.000 1.063 41 T CA 2.027 64.259 62.100 0.221 0.000 1.170 41 T CB -0.669 68.223 68.868 0.040 0.000 0.863 41 T HN 0.516 nan 8.240 nan 0.000 0.418 42 Q N 0.883 120.762 119.800 0.132 0.000 2.181 42 Q HA -0.037 4.303 4.340 -0.001 0.000 0.205 42 Q C 2.121 178.217 176.000 0.161 0.000 0.980 42 Q CA 1.572 57.439 55.803 0.106 0.000 0.862 42 Q CB -0.154 28.627 28.738 0.072 0.000 0.905 42 Q HN 0.427 nan 8.270 nan 0.000 0.429 43 K N -0.864 119.653 120.400 0.194 0.000 2.097 43 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 43 K C 1.920 178.736 176.600 0.359 0.000 1.049 43 K CA 1.070 57.491 56.287 0.224 0.000 0.933 43 K CB -0.164 32.449 32.500 0.188 0.000 0.717 43 K HN 0.286 nan 8.250 nan 0.000 0.442 44 A N 1.224 124.308 122.820 0.439 0.000 1.872 44 A HA -0.102 4.218 4.320 -0.001 0.000 0.214 44 A C 2.078 180.062 177.584 0.666 0.000 1.187 44 A CA 1.027 53.456 52.037 0.653 0.000 0.614 44 A CB -0.476 18.907 19.000 0.638 0.000 0.826 44 A HN 0.146 nan 8.150 nan 0.000 0.442 45 I N 0.350 121.213 120.570 0.489 0.000 2.151 45 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 45 I C 1.973 178.223 176.117 0.223 0.000 1.080 45 I CA 1.745 63.227 61.300 0.304 0.000 1.339 45 I CB -0.429 37.591 38.000 0.033 0.000 1.039 45 I HN 0.312 nan 8.210 nan 0.000 0.409 46 D N 0.773 121.280 120.400 0.179 0.000 2.078 46 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 46 D C 2.188 178.541 176.300 0.089 0.000 0.990 46 D CA 1.681 55.749 54.000 0.114 0.000 0.827 46 D CB -0.967 39.890 40.800 0.096 0.000 0.975 46 D HN 0.410 nan 8.370 nan 0.000 0.451 47 G N 0.845 109.708 108.800 0.105 0.000 2.469 47 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 47 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 47 G C 1.861 176.659 174.900 -0.169 0.000 1.150 47 G CA 1.216 46.260 45.100 -0.093 0.000 0.763 47 G HN 0.265 nan 8.290 nan 0.000 0.561 48 V N 0.774 120.680 119.914 -0.014 0.000 2.323 48 V HA -0.153 3.966 4.120 -0.001 0.000 0.244 48 V C 3.142 179.258 176.094 0.038 0.000 1.041 48 V CA 2.312 64.622 62.300 0.016 0.000 1.025 48 V CB -1.030 30.924 31.823 0.218 0.000 0.656 48 V HN 0.400 nan 8.190 nan 0.000 0.451 49 T N 0.476 115.076 114.554 0.078 0.000 2.684 49 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 49 T C 1.858 176.569 174.700 0.018 0.000 1.036 49 T CA 1.726 63.859 62.100 0.054 0.000 1.148 49 T CB -0.444 68.458 68.868 0.057 0.000 0.863 49 T HN 0.420 nan 8.240 nan 0.000 0.436 50 N N 1.149 119.850 118.700 0.002 0.000 2.036 50 N HA -0.142 4.597 4.740 -0.001 0.000 0.195 50 N C 1.880 177.372 175.510 -0.030 0.000 1.037 50 N CA 1.365 54.405 53.050 -0.017 0.000 0.855 50 N CB -0.372 38.096 38.487 -0.032 0.000 1.033 50 N HN 0.524 nan 8.380 nan 0.000 0.423 51 K N 1.324 121.690 120.400 -0.057 0.000 2.020 51 K HA -0.132 4.187 4.320 -0.001 0.000 0.212 51 K C 1.945 178.530 176.600 -0.025 0.000 1.050 51 K CA 1.503 57.754 56.287 -0.061 0.000 0.929 51 K CB -0.214 32.225 32.500 -0.102 0.000 0.714 51 K HN -0.084 nan 8.250 nan 0.000 0.443 52 V N 2.363 122.273 119.914 -0.007 0.000 2.255 52 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 52 V C 2.084 178.181 176.094 0.005 0.000 1.051 52 V CA 2.207 64.511 62.300 0.007 0.000 1.018 52 V CB -0.836 31.002 31.823 0.025 0.000 0.641 52 V HN 0.449 nan 8.190 nan 0.000 0.445 53 N N 0.114 118.816 118.700 0.004 0.000 2.137 53 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 53 N C 2.083 177.593 175.510 -0.001 0.000 1.017 53 N CA 1.759 54.810 53.050 0.002 0.000 0.859 53 N CB -0.490 37.998 38.487 0.002 0.000 1.002 53 N HN 0.411 nan 8.380 nan 0.000 0.428 54 S N 0.987 116.684 115.700 -0.004 0.000 2.343 54 S HA 0.038 4.508 4.470 -0.001 0.000 0.219 54 S C 2.093 176.696 174.600 0.004 0.000 1.033 54 S CA 0.556 58.754 58.200 -0.003 0.000 1.014 54 S CB -0.218 62.975 63.200 -0.011 0.000 0.915 54 S HN 0.233 nan 8.310 nan 0.000 0.435 55 I N 1.451 122.023 120.570 0.004 0.000 2.145 55 I HA -0.275 3.895 4.170 -0.001 0.000 0.244 55 I C 2.034 178.159 176.117 0.013 0.000 1.075 55 I CA 1.409 62.717 61.300 0.012 0.000 1.332 55 I CB -0.491 37.515 38.000 0.009 0.000 1.033 55 I HN 0.286 nan 8.210 nan 0.000 0.410 56 I N 0.184 120.757 120.570 0.004 0.000 2.142 56 I HA -0.316 3.854 4.170 -0.001 0.000 0.240 56 I C 2.230 178.340 176.117 -0.011 0.000 1.078 56 I CA 1.503 62.800 61.300 -0.004 0.000 1.343 56 I CB -0.570 37.427 38.000 -0.005 0.000 1.046 56 I HN 0.275 nan 8.210 nan 0.000 0.405 57 D N 0.981 121.377 120.400 -0.007 0.000 2.078 57 D HA -0.206 4.433 4.640 -0.001 0.000 0.193 57 D C 2.050 178.347 176.300 -0.005 0.000 0.990 57 D CA 1.424 55.418 54.000 -0.010 0.000 0.827 57 D CB -0.159 40.639 40.800 -0.003 0.000 0.975 57 D HN 0.081 nan 8.370 nan 0.000 0.451 58 K N -0.014 120.395 120.400 0.015 0.000 2.442 58 K HA 0.002 4.321 4.320 -0.001 0.000 0.199 58 K C 1.498 178.130 176.600 0.053 0.000 1.044 58 K CA 0.434 56.746 56.287 0.040 0.000 0.941 58 K CB 0.081 32.614 32.500 0.055 0.000 0.759 58 K HN 0.082 nan 8.250 nan 0.000 0.472 59 M N 0.439 120.046 119.600 0.012 0.000 2.419 59 M HA 0.055 4.534 4.480 -0.001 0.000 0.252 59 M C 0.633 176.833 176.300 -0.166 0.000 1.143 59 M CA 0.312 55.590 55.300 -0.036 0.000 0.985 59 M CB 0.233 32.834 32.600 0.003 0.000 1.489 59 M HN 0.157 nan 8.290 nan 0.000 0.484 60 N N -0.057 118.570 118.700 -0.122 0.000 2.299 60 N HA -0.049 4.690 4.740 -0.001 0.000 0.187 60 N C 1.206 176.618 175.510 -0.163 0.000 1.099 60 N CA 1.121 54.089 53.050 -0.137 0.000 0.867 60 N CB -0.476 37.963 38.487 -0.079 0.000 0.974 60 N HN 0.224 nan 8.380 nan 0.000 0.477 61 T N -1.881 112.576 114.554 -0.161 0.000 2.639 61 T HA -0.094 4.255 4.350 -0.001 0.000 0.261 61 T C 0.594 175.134 174.700 -0.266 0.000 1.053 61 T CA 0.245 62.262 62.100 -0.138 0.000 1.158 61 T CB -0.812 68.042 68.868 -0.023 0.000 0.863 61 T HN 0.282 nan 8.240 nan 0.000 0.413 62 Q N 0.919 120.375 119.800 -0.575 0.000 3.194 62 Q HA -0.186 4.154 4.340 -0.001 0.000 0.115 62 Q C -0.608 175.110 176.000 -0.470 0.000 1.708 62 Q CA -0.030 55.149 55.803 -1.041 0.000 0.274 62 Q CB -0.365 27.708 28.738 -1.109 0.000 0.724 62 Q HN 0.617 nan 8.270 nan 0.000 0.367 63 F N 2.839 122.533 119.950 -0.427 0.000 2.623 63 F HA -0.063 4.463 4.527 -0.001 0.000 0.383 63 F C 0.443 176.170 175.800 -0.121 0.000 1.077 63 F CA 0.748 58.672 58.000 -0.127 0.000 1.268 63 F CB 0.500 39.561 39.000 0.100 0.000 1.053 63 F HN 0.368 nan 8.300 nan 0.000 0.571 64 E N 4.940 124.677 120.200 -0.772 0.000 2.158 64 E HA 0.525 4.875 4.350 -0.001 0.000 0.271 64 E C -0.688 175.385 176.600 -0.879 0.000 0.911 64 E CA -0.998 55.046 56.400 -0.592 0.000 0.767 64 E CB 1.423 30.906 29.700 -0.362 0.000 1.120 64 E HN 0.753 nan 8.360 nan 0.000 0.405 65 A N 2.921 125.507 122.820 -0.390 0.000 2.401 65 A HA 0.391 4.711 4.320 -0.001 0.000 0.259 65 A C -0.332 177.193 177.584 -0.098 0.000 1.103 65 A CA -0.347 51.619 52.037 -0.119 0.000 0.789 65 A CB 0.574 19.673 19.000 0.165 0.000 1.035 65 A HN 0.423 nan 8.150 nan 0.000 0.491 66 V N 2.268 122.160 119.914 -0.036 0.000 2.540 66 V HA 0.579 4.699 4.120 -0.001 0.000 0.302 66 V C 0.967 177.084 176.094 0.037 0.000 1.035 66 V CA -0.206 62.081 62.300 -0.022 0.000 0.873 66 V CB 1.840 33.636 31.823 -0.045 0.000 0.992 66 V HN 1.208 nan 8.190 nan 0.000 0.428 67 G N 3.766 112.577 108.800 0.018 0.000 2.442 67 G HA2 0.562 4.522 3.960 -0.001 0.000 0.249 67 G HA3 0.562 4.522 3.960 -0.001 0.000 0.249 67 G C -0.374 174.523 174.900 -0.005 0.000 1.263 67 G CA -0.172 44.943 45.100 0.024 0.000 0.846 67 G HN 0.661 nan 8.290 nan 0.000 0.555 68 R N 0.865 121.359 120.500 -0.010 0.000 2.560 68 R HA 0.191 4.530 4.340 -0.001 0.000 0.267 68 R C -0.987 175.141 176.300 -0.288 0.000 1.150 68 R CA -0.566 55.440 56.100 -0.156 0.000 0.997 68 R CB 2.027 32.295 30.300 -0.053 0.000 1.250 68 R HN 0.651 nan 8.270 nan 0.000 0.433 69 E N 3.404 123.294 120.200 -0.517 0.000 2.202 69 E HA 0.492 4.841 4.350 -0.001 0.000 0.272 69 E C -0.908 175.250 176.600 -0.736 0.000 0.951 69 E CA -0.567 55.604 56.400 -0.382 0.000 0.813 69 E CB 2.035 31.625 29.700 -0.183 0.000 1.151 69 E HN 0.200 nan 8.360 nan 0.000 0.398 70 F N 0.675 120.635 119.950 0.017 0.000 2.613 70 F HA 0.192 4.718 4.527 -0.001 0.000 0.310 70 F C 0.329 176.136 175.800 0.013 0.000 1.085 70 F CA -1.195 56.815 58.000 0.016 0.000 0.945 70 F CB 1.292 40.303 39.000 0.018 0.000 1.298 70 F HN 0.425 nan 8.300 nan 0.000 0.455 71 N N 0.227 119.042 118.700 0.192 0.000 2.405 71 N HA 0.143 4.882 4.740 -0.001 0.000 0.269 71 N C 0.626 176.193 175.510 0.094 0.000 1.249 71 N CA -0.431 52.684 53.050 0.108 0.000 0.974 71 N CB 0.201 38.730 38.487 0.070 0.000 1.204 71 N HN 0.592 nan 8.380 nan 0.000 0.565 72 N N -0.258 118.478 118.700 0.060 0.000 2.364 72 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 72 N C 0.337 175.868 175.510 0.035 0.000 1.022 72 N CA 1.170 54.246 53.050 0.043 0.000 0.883 72 N CB -0.301 38.204 38.487 0.031 0.000 0.965 72 N HN 0.631 nan 8.380 nan 0.000 0.438 73 L N -0.054 121.192 121.223 0.040 0.000 3.141 73 L HA 0.350 4.689 4.340 -0.001 0.000 0.267 73 L C 0.231 177.122 176.870 0.035 0.000 1.281 73 L CA -0.003 54.855 54.840 0.029 0.000 1.037 73 L CB 0.235 42.309 42.059 0.025 0.000 1.407 73 L HN -0.014 nan 8.230 nan 0.000 0.566 74 E N -0.408 119.820 120.200 0.045 0.000 2.876 74 E HA 0.144 4.493 4.350 -0.001 0.000 0.208 74 E C 1.128 177.704 176.600 -0.039 0.000 0.981 74 E CA -0.297 56.127 56.400 0.040 0.000 1.174 74 E CB 0.629 30.419 29.700 0.150 0.000 1.047 74 E HN 0.186 nan 8.360 nan 0.000 0.477 75 R N 0.608 121.089 120.500 -0.032 0.000 2.117 75 R HA -0.114 4.225 4.340 -0.001 0.000 0.243 75 R C 1.804 178.037 176.300 -0.112 0.000 1.143 75 R CA 1.203 57.266 56.100 -0.061 0.000 0.968 75 R CB -0.232 30.050 30.300 -0.030 0.000 0.863 75 R HN 0.237 nan 8.270 nan 0.000 0.444 76 R N 0.494 120.934 120.500 -0.100 0.000 2.066 76 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 76 R C 2.447 178.645 176.300 -0.170 0.000 1.131 76 R CA 1.645 57.681 56.100 -0.106 0.000 0.955 76 R CB -0.493 29.765 30.300 -0.070 0.000 0.851 76 R HN 0.363 nan 8.270 nan 0.000 0.432 77 I N -1.449 118.980 120.570 -0.235 0.000 2.617 77 I HA -0.047 4.122 4.170 -0.001 0.000 0.256 77 I C 2.210 177.907 176.117 -0.701 0.000 1.167 77 I CA 1.238 62.333 61.300 -0.342 0.000 1.469 77 I CB -0.310 37.550 38.000 -0.233 0.000 1.098 77 I HN 0.127 nan 8.210 nan 0.000 0.436 78 E N 2.349 122.022 120.200 -0.879 0.000 2.051 78 E HA -0.316 4.033 4.350 -0.001 0.000 0.192 78 E C 1.901 178.279 176.600 -0.369 0.000 0.991 78 E CA 1.972 57.804 56.400 -0.947 0.000 0.799 78 E CB -0.176 29.242 29.700 -0.470 0.000 0.748 78 E HN 0.659 nan 8.360 nan 0.000 0.449 79 N N 0.488 119.048 118.700 -0.233 0.000 2.120 79 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 79 N C 2.213 177.652 175.510 -0.119 0.000 1.024 79 N CA 1.071 54.043 53.050 -0.129 0.000 0.852 79 N CB -0.251 38.176 38.487 -0.099 0.000 1.003 79 N HN 0.180 nan 8.380 nan 0.000 0.424 80 L N 0.630 121.765 121.223 -0.147 0.000 1.956 80 L HA -0.281 4.058 4.340 -0.001 0.000 0.216 80 L C 2.081 178.905 176.870 -0.075 0.000 1.073 80 L CA 2.134 56.911 54.840 -0.105 0.000 0.762 80 L CB -0.864 41.133 42.059 -0.103 0.000 0.889 80 L HN 0.376 nan 8.230 nan 0.000 0.433 81 N N 0.022 118.662 118.700 -0.100 0.000 2.091 81 N HA -0.317 4.422 4.740 -0.001 0.000 0.193 81 N C 1.825 177.367 175.510 0.055 0.000 1.021 81 N CA 2.186 55.246 53.050 0.016 0.000 0.862 81 N CB -0.125 38.396 38.487 0.056 0.000 1.018 81 N HN 0.262 nan 8.380 nan 0.000 0.429 82 K N 0.333 120.737 120.400 0.006 0.000 2.001 82 K HA -0.064 4.256 4.320 -0.001 0.000 0.208 82 K C 1.685 178.290 176.600 0.008 0.000 1.048 82 K CA 1.282 57.587 56.287 0.031 0.000 0.932 82 K CB -0.036 32.471 32.500 0.012 0.000 0.715 82 K HN 0.065 nan 8.250 nan 0.000 0.437 83 K N 0.150 120.531 120.400 -0.032 0.000 2.362 83 K HA -0.047 4.272 4.320 -0.001 0.000 0.200 83 K C 2.002 178.541 176.600 -0.103 0.000 1.046 83 K CA 0.798 57.046 56.287 -0.065 0.000 0.952 83 K CB 0.047 32.501 32.500 -0.076 0.000 0.753 83 K HN 0.267 nan 8.250 nan 0.000 0.466 84 M N 0.593 120.154 119.600 -0.066 0.000 2.134 84 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 84 M C 1.505 177.749 176.300 -0.093 0.000 1.076 84 M CA 1.766 57.011 55.300 -0.092 0.000 1.143 84 M CB 0.081 32.703 32.600 0.035 0.000 1.346 84 M HN 0.117 nan 8.290 nan 0.000 0.421 85 E N -0.038 120.195 120.200 0.055 0.000 2.072 85 E HA -0.199 4.151 4.350 -0.001 0.000 0.190 85 E C 1.587 178.210 176.600 0.038 0.000 0.982 85 E CA 0.969 57.440 56.400 0.118 0.000 0.803 85 E CB -0.153 29.753 29.700 0.343 0.000 0.755 85 E HN 0.496 nan 8.360 nan 0.000 0.453 86 D N 0.132 120.548 120.400 0.026 0.000 2.265 86 D HA -0.114 4.526 4.640 -0.001 0.000 0.208 86 D C 1.846 178.108 176.300 -0.063 0.000 0.977 86 D CA 1.032 55.036 54.000 0.007 0.000 0.871 86 D CB -0.122 40.674 40.800 -0.006 0.000 0.925 86 D HN 0.247 nan 8.370 nan 0.000 0.485 87 G N -0.684 108.008 108.800 -0.180 0.000 2.408 87 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.213 87 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.213 87 G C 1.547 176.228 174.900 -0.366 0.000 1.177 87 G CA -0.103 44.809 45.100 -0.314 0.000 0.802 87 G HN 0.227 nan 8.290 nan 0.000 0.533 88 F N 0.787 120.547 119.950 -0.317 0.000 2.134 88 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 88 F C 2.603 178.385 175.800 -0.030 0.000 1.097 88 F CA 0.500 58.297 58.000 -0.338 0.000 1.264 88 F CB -0.215 38.261 39.000 -0.874 0.000 1.001 88 F HN 0.010 nan 8.300 nan 0.000 0.479 89 L N -0.270 121.068 121.223 0.192 0.000 2.042 89 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 89 L C 2.050 179.041 176.870 0.201 0.000 1.076 89 L CA 1.259 56.260 54.840 0.269 0.000 0.749 89 L CB -0.747 41.439 42.059 0.212 0.000 0.893 89 L HN 0.085 nan 8.230 nan 0.000 0.432 90 D N -0.257 120.192 120.400 0.083 0.000 2.097 90 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 90 D C 2.386 178.706 176.300 0.034 0.000 0.989 90 D CA 1.250 55.277 54.000 0.045 0.000 0.827 90 D CB -0.275 40.509 40.800 -0.026 0.000 0.966 90 D HN 0.113 nan 8.370 nan 0.000 0.456 91 V N -0.151 119.722 119.914 -0.068 0.000 2.343 91 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 91 V C 2.090 178.112 176.094 -0.120 0.000 1.051 91 V CA 1.408 63.600 62.300 -0.180 0.000 1.036 91 V CB -0.549 31.067 31.823 -0.345 0.000 0.654 91 V HN 0.297 nan 8.190 nan 0.000 0.451 92 W N -0.233 121.152 121.300 0.141 0.000 2.476 92 W HA -0.089 4.570 4.660 -0.001 0.000 0.281 92 W C 2.593 179.186 176.519 0.124 0.000 1.230 92 W CA 1.147 58.577 57.345 0.142 0.000 1.287 92 W CB -0.441 29.106 29.460 0.145 0.000 1.108 92 W HN 0.089 nan 8.180 nan 0.000 0.567 93 T N -0.467 114.287 114.554 0.334 0.000 2.777 93 T HA -0.272 4.078 4.350 -0.001 0.000 0.266 93 T C 1.322 176.137 174.700 0.191 0.000 1.040 93 T CA 1.539 63.774 62.100 0.224 0.000 1.141 93 T CB -0.659 68.309 68.868 0.168 0.000 0.868 93 T HN 0.245 nan 8.240 nan 0.000 0.444 94 Y N 2.742 123.079 120.300 0.062 0.000 2.070 94 Y HA -0.234 4.315 4.550 -0.001 0.000 0.279 94 Y C 2.340 178.263 175.900 0.038 0.000 1.134 94 Y CA 1.551 59.666 58.100 0.024 0.000 1.113 94 Y CB -0.478 37.969 38.460 -0.021 0.000 0.981 94 Y HN 0.061 nan 8.280 nan 0.000 0.487 95 N N 0.838 119.740 118.700 0.336 0.000 2.049 95 N HA -0.305 4.435 4.740 -0.001 0.000 0.198 95 N C 1.915 177.497 175.510 0.119 0.000 1.030 95 N CA 2.013 55.187 53.050 0.206 0.000 0.870 95 N CB -1.022 37.583 38.487 0.196 0.000 1.045 95 N HN 0.611 nan 8.380 nan 0.000 0.434 96 A N 0.983 123.912 122.820 0.181 0.000 1.873 96 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 96 A C 2.138 179.737 177.584 0.025 0.000 1.186 96 A CA 1.504 53.613 52.037 0.120 0.000 0.616 96 A CB -0.618 18.468 19.000 0.144 0.000 0.823 96 A HN 0.368 nan 8.150 nan 0.000 0.442 97 E N -0.868 119.326 120.200 -0.010 0.000 2.118 97 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 97 E C 1.930 178.454 176.600 -0.127 0.000 0.992 97 E CA 1.330 57.694 56.400 -0.060 0.000 0.804 97 E CB -0.206 29.459 29.700 -0.059 0.000 0.741 97 E HN 0.515 nan 8.360 nan 0.000 0.458 98 L N 0.532 121.609 121.223 -0.243 0.000 2.095 98 L HA -0.092 4.248 4.340 -0.001 0.000 0.204 98 L C 2.173 178.960 176.870 -0.139 0.000 1.080 98 L CA 0.925 55.594 54.840 -0.286 0.000 0.759 98 L CB -0.294 41.423 42.059 -0.570 0.000 0.914 98 L HN 0.126 nan 8.230 nan 0.000 0.439 99 L N -1.098 120.073 121.223 -0.087 0.000 2.013 99 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 99 L C 2.368 179.223 176.870 -0.024 0.000 1.073 99 L CA 1.975 56.797 54.840 -0.029 0.000 0.753 99 L CB -0.746 41.321 42.059 0.014 0.000 0.890 99 L HN 0.112 nan 8.230 nan 0.000 0.432 100 V N -0.778 119.122 119.914 -0.023 0.000 2.255 100 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 100 V C 2.555 178.636 176.094 -0.022 0.000 1.051 100 V CA 1.783 64.074 62.300 -0.015 0.000 1.018 100 V CB -0.640 31.178 31.823 -0.008 0.000 0.641 100 V HN 0.395 nan 8.190 nan 0.000 0.445 101 L N -1.163 120.037 121.223 -0.039 0.000 1.978 101 L HA -0.260 4.080 4.340 -0.001 0.000 0.218 101 L C 2.384 179.236 176.870 -0.030 0.000 1.075 101 L CA 2.260 57.077 54.840 -0.039 0.000 0.767 101 L CB -0.784 41.237 42.059 -0.062 0.000 0.890 101 L HN 0.255 nan 8.230 nan 0.000 0.434 102 M N -1.507 118.071 119.600 -0.038 0.000 2.065 102 M HA -0.209 4.270 4.480 -0.001 0.000 0.259 102 M C 2.116 178.408 176.300 -0.012 0.000 1.069 102 M CA 1.623 56.909 55.300 -0.024 0.000 1.110 102 M CB -0.253 32.332 32.600 -0.025 0.000 1.328 102 M HN 0.187 nan 8.290 nan 0.000 0.405 103 E N -0.060 120.132 120.200 -0.014 0.000 2.158 103 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 103 E C 1.632 178.229 176.600 -0.006 0.000 0.982 103 E CA 0.757 57.149 56.400 -0.014 0.000 0.823 103 E CB -0.579 29.110 29.700 -0.019 0.000 0.766 103 E HN 0.481 nan 8.360 nan 0.000 0.468 104 N N 1.512 120.212 118.700 -0.001 0.000 2.060 104 N HA -0.212 4.527 4.740 -0.001 0.000 0.195 104 N C 1.736 177.258 175.510 0.019 0.000 1.028 104 N CA 1.178 54.234 53.050 0.010 0.000 0.861 104 N CB -0.330 38.160 38.487 0.005 0.000 1.029 104 N HN 0.363 nan 8.380 nan 0.000 0.428 105 E N 0.544 120.752 120.200 0.014 0.000 2.085 105 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 105 E C 1.876 178.503 176.600 0.044 0.000 0.994 105 E CA 0.903 57.317 56.400 0.023 0.000 0.801 105 E CB 0.126 29.834 29.700 0.013 0.000 0.743 105 E HN 0.318 nan 8.360 nan 0.000 0.453 106 R N -0.488 120.031 120.500 0.033 0.000 2.090 106 R HA -0.046 4.293 4.340 -0.001 0.000 0.228 106 R C 2.418 178.751 176.300 0.055 0.000 1.110 106 R CA 1.545 57.671 56.100 0.044 0.000 0.973 106 R CB -0.233 30.073 30.300 0.009 0.000 0.869 106 R HN 0.166 nan 8.270 nan 0.000 0.440 107 T N 1.813 116.385 114.554 0.031 0.000 2.708 107 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 107 T C 1.904 176.681 174.700 0.128 0.000 1.037 107 T CA 1.015 63.142 62.100 0.045 0.000 1.146 107 T CB -0.132 68.761 68.868 0.042 0.000 0.865 107 T HN 0.126 nan 8.240 nan 0.000 0.435 108 L N 0.935 122.235 121.223 0.128 0.000 2.046 108 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 108 L C 2.533 179.485 176.870 0.136 0.000 1.077 108 L CA 1.281 56.207 54.840 0.143 0.000 0.747 108 L CB -0.639 41.462 42.059 0.070 0.000 0.896 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 D N -0.193 120.297 120.400 0.150 0.000 2.144 109 D HA -0.219 4.421 4.640 -0.001 0.000 0.199 109 D C 1.904 178.274 176.300 0.117 0.000 0.984 109 D CA 1.154 55.296 54.000 0.237 0.000 0.834 109 D CB -0.222 40.779 40.800 0.336 0.000 0.955 109 D HN 0.207 nan 8.370 nan 0.000 0.465 110 F N 2.284 122.164 119.950 -0.116 0.000 2.065 110 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 110 F C 2.432 178.062 175.800 -0.284 0.000 1.112 110 F CA 1.724 59.565 58.000 -0.265 0.000 1.212 110 F CB -0.487 38.346 39.000 -0.278 0.000 0.975 110 F HN 0.040 nan 8.300 nan 0.000 0.476 111 H N -0.462 118.452 119.070 -0.259 0.000 2.352 111 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 111 H C 1.975 177.121 175.328 -0.303 0.000 1.097 111 H CA 1.765 57.634 56.048 -0.298 0.000 1.311 111 H CB -0.771 28.869 29.762 -0.204 0.000 1.377 111 H HN 0.347 nan 8.280 nan 0.000 0.504 112 D N 0.280 120.629 120.400 -0.086 0.000 2.088 112 D HA -0.156 4.483 4.640 -0.001 0.000 0.191 112 D C 2.443 178.587 176.300 -0.261 0.000 0.992 112 D CA 1.836 55.782 54.000 -0.091 0.000 0.831 112 D CB -0.327 40.541 40.800 0.113 0.000 0.973 112 D HN 0.246 nan 8.370 nan 0.000 0.447 113 S N -0.122 115.223 115.700 -0.592 0.000 2.400 113 S HA -0.252 4.218 4.470 -0.001 0.000 0.234 113 S C 1.775 176.023 174.600 -0.586 0.000 1.049 113 S CA 1.814 59.448 58.200 -0.943 0.000 1.039 113 S CB -0.403 61.979 63.200 -1.363 0.000 0.856 113 S HN 0.219 nan 8.310 nan 0.000 0.465 114 N N 0.917 119.215 118.700 -0.671 0.000 2.135 114 N HA 0.008 4.747 4.740 -0.001 0.000 0.186 114 N C 1.844 176.885 175.510 -0.781 0.000 1.027 114 N CA 1.440 54.007 53.050 -0.805 0.000 0.849 114 N CB -1.003 36.766 38.487 -1.197 0.000 1.002 114 N HN 0.341 nan 8.380 nan 0.000 0.425 115 V N 1.716 121.230 119.914 -0.667 0.000 2.343 115 V HA -0.191 3.928 4.120 -0.001 0.000 0.247 115 V C 2.450 178.432 176.094 -0.186 0.000 1.051 115 V CA 1.392 63.445 62.300 -0.413 0.000 1.036 115 V CB -0.416 31.255 31.823 -0.253 0.000 0.654 115 V HN 0.321 nan 8.190 nan 0.000 0.451 116 K N 0.167 120.485 120.400 -0.137 0.000 2.044 116 K HA -0.248 4.071 4.320 -0.001 0.000 0.210 116 K C 2.027 178.670 176.600 0.071 0.000 1.049 116 K CA 1.990 58.306 56.287 0.050 0.000 0.927 116 K CB -0.199 32.356 32.500 0.092 0.000 0.713 116 K HN 0.446 nan 8.250 nan 0.000 0.443 117 N N 1.043 119.705 118.700 -0.063 0.000 2.166 117 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 117 N C 1.630 177.137 175.510 -0.004 0.000 1.019 117 N CA 0.676 53.704 53.050 -0.037 0.000 0.856 117 N CB -0.328 38.094 38.487 -0.108 0.000 0.993 117 N HN 0.098 nan 8.380 nan 0.000 0.426 118 L N 0.166 121.360 121.223 -0.048 0.000 1.994 118 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 118 L C 2.072 179.002 176.870 0.099 0.000 1.071 118 L CA 1.530 56.363 54.840 -0.011 0.000 0.745 118 L CB -1.244 40.752 42.059 -0.105 0.000 0.892 118 L HN 0.167 nan 8.230 nan 0.000 0.431 119 Y N 0.655 120.994 120.300 0.065 0.000 2.081 119 Y HA -0.325 4.224 4.550 -0.001 0.000 0.280 119 Y C 2.362 178.367 175.900 0.175 0.000 1.163 119 Y CA 2.278 60.497 58.100 0.197 0.000 1.135 119 Y CB -0.324 38.308 38.460 0.286 0.000 0.970 119 Y HN 0.336 nan 8.280 nan 0.000 0.498 120 D N 0.030 120.608 120.400 0.297 0.000 2.221 120 D HA -0.206 4.433 4.640 -0.001 0.000 0.204 120 D C 2.023 178.348 176.300 0.042 0.000 0.982 120 D CA 1.669 55.765 54.000 0.159 0.000 0.857 120 D CB -0.284 40.608 40.800 0.153 0.000 0.934 120 D HN 0.451 nan 8.370 nan 0.000 0.475 121 K N 0.547 120.966 120.400 0.032 0.000 2.103 121 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 121 K C 1.867 178.436 176.600 -0.052 0.000 1.052 121 K CA 0.635 56.926 56.287 0.007 0.000 0.945 121 K CB 0.008 32.528 32.500 0.033 0.000 0.722 121 K HN -0.116 nan 8.250 nan 0.000 0.443 122 V N 1.471 121.318 119.914 -0.112 0.000 2.453 122 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 122 V C 2.568 178.356 176.094 -0.510 0.000 1.048 122 V CA 1.752 63.880 62.300 -0.285 0.000 1.049 122 V CB -0.462 31.182 31.823 -0.298 0.000 0.672 122 V HN 0.407 nan 8.190 nan 0.000 0.457 123 R N -0.170 120.070 120.500 -0.433 0.000 2.090 123 R HA -0.083 4.256 4.340 -0.001 0.000 0.228 123 R C 2.194 178.397 176.300 -0.160 0.000 1.110 123 R CA 1.354 57.245 56.100 -0.348 0.000 0.973 123 R CB -0.188 30.060 30.300 -0.088 0.000 0.869 123 R HN 0.450 nan 8.270 nan 0.000 0.440 124 L N 0.694 121.866 121.223 -0.085 0.000 1.961 124 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 124 L C 2.792 179.651 176.870 -0.019 0.000 1.072 124 L CA 1.514 56.340 54.840 -0.023 0.000 0.749 124 L CB -0.908 41.154 42.059 0.005 0.000 0.889 124 L HN 0.225 nan 8.230 nan 0.000 0.432 125 Q N 0.171 119.954 119.800 -0.029 0.000 2.084 125 Q HA -0.282 4.057 4.340 -0.001 0.000 0.215 125 Q C 2.192 178.226 176.000 0.058 0.000 1.020 125 Q CA 1.973 57.791 55.803 0.024 0.000 0.887 125 Q CB -0.458 28.266 28.738 -0.024 0.000 0.975 125 Q HN 0.514 nan 8.270 nan 0.000 0.413 126 L N 0.110 121.235 121.223 -0.164 0.000 2.622 126 L HA -0.066 4.273 4.340 -0.001 0.000 0.233 126 L C 1.366 178.245 176.870 0.015 0.000 1.156 126 L CA 0.205 54.936 54.840 -0.181 0.000 0.866 126 L CB -0.324 41.398 42.059 -0.563 0.000 0.980 126 L HN 0.307 nan 8.230 nan 0.000 0.448 127 R N 0.411 120.937 120.500 0.042 0.000 3.691 127 R HA -0.312 4.027 4.340 -0.001 0.000 0.495 127 R C 0.384 176.745 176.300 0.101 0.000 0.244 127 R CA 2.299 58.453 56.100 0.089 0.000 1.515 127 R CB -0.876 29.510 30.300 0.144 0.000 0.879 127 R HN 0.286 nan 8.270 nan 0.000 0.595 128 D N -0.727 119.768 120.400 0.157 0.000 2.540 128 D HA 0.139 4.779 4.640 -0.001 0.000 0.229 128 D C 0.200 176.692 176.300 0.319 0.000 1.250 128 D CA -0.049 54.068 54.000 0.195 0.000 0.817 128 D CB 0.087 40.980 40.800 0.155 0.000 1.060 128 D HN 0.246 nan 8.370 nan 0.000 0.508 129 N N 0.825 119.702 118.700 0.296 0.000 2.515 129 N HA 0.087 4.827 4.740 -0.001 0.000 0.185 129 N C 0.209 175.760 175.510 0.069 0.000 1.109 129 N CA 0.286 53.573 53.050 0.394 0.000 0.903 129 N CB 0.898 39.706 38.487 0.536 0.000 0.969 129 N HN 0.094 nan 8.380 nan 0.000 0.450 130 A N 0.442 123.140 122.820 -0.202 0.000 2.488 130 A HA 0.361 4.680 4.320 -0.001 0.000 0.298 130 A C -0.641 176.698 177.584 -0.408 0.000 1.044 130 A CA -0.848 50.822 52.037 -0.613 0.000 0.693 130 A CB 1.396 20.017 19.000 -0.633 0.000 1.272 130 A HN -0.008 nan 8.150 nan 0.000 0.402 131 K N 2.134 122.221 120.400 -0.522 0.000 2.436 131 K HA 0.044 4.363 4.320 -0.001 0.000 0.282 131 K C -0.098 176.468 176.600 -0.058 0.000 1.044 131 K CA 0.166 56.394 56.287 -0.099 0.000 1.028 131 K CB 0.824 33.314 32.500 -0.017 0.000 0.919 131 K HN 0.749 nan 8.250 nan 0.000 0.474 132 E N 3.892 124.096 120.200 0.007 0.000 1.985 132 E HA -0.054 4.296 4.350 -0.001 0.000 0.268 132 E C 0.343 176.851 176.600 -0.153 0.000 1.219 132 E CA -0.334 56.006 56.400 -0.101 0.000 0.942 132 E CB 0.310 30.007 29.700 -0.005 0.000 1.045 132 E HN 0.421 nan 8.360 nan 0.000 0.413 133 L N 4.010 125.108 121.223 -0.208 0.000 2.642 133 L HA -0.035 4.305 4.340 -0.001 0.000 0.236 133 L C 1.706 178.517 176.870 -0.099 0.000 1.169 133 L CA 1.712 56.482 54.840 -0.116 0.000 0.851 133 L CB -0.495 41.511 42.059 -0.089 0.000 0.968 133 L HN 0.942 nan 8.230 nan 0.000 0.453 134 G N -0.208 108.507 108.800 -0.143 0.000 2.189 134 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.267 134 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.267 134 G C 0.804 175.636 174.900 -0.114 0.000 0.975 134 G CA 0.705 45.720 45.100 -0.141 0.000 0.644 134 G HN 0.569 nan 8.290 nan 0.000 0.537 135 N N -0.670 117.992 118.700 -0.063 0.000 2.194 135 N HA 0.430 5.169 4.740 -0.001 0.000 0.231 135 N C 1.390 176.973 175.510 0.123 0.000 1.247 135 N CA 0.999 54.076 53.050 0.044 0.000 0.884 135 N CB 0.252 38.764 38.487 0.042 0.000 1.146 135 N HN 1.528 nan 8.380 nan 0.000 0.516 136 G N -0.503 108.379 108.800 0.137 0.000 2.316 136 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.203 136 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.203 136 G C -0.198 174.865 174.900 0.272 0.000 0.999 136 G CA 0.021 45.299 45.100 0.298 0.000 0.649 136 G HN 0.422 nan 8.290 nan 0.000 0.489 137 C N 0.846 120.177 119.300 0.051 0.000 2.397 137 C HA 0.890 5.349 4.460 -0.001 0.000 0.343 137 C C -0.431 174.374 174.990 -0.307 0.000 1.188 137 C CA -0.636 58.408 59.018 0.044 0.000 1.992 137 C CB 0.471 28.287 27.740 0.128 0.000 2.358 137 C HN 0.303 nan 8.230 nan 0.000 0.518 138 F N 0.821 120.738 119.950 -0.056 0.000 2.540 138 F HA 0.472 4.999 4.527 -0.001 0.000 0.317 138 F C 0.066 175.658 175.800 -0.346 0.000 1.104 138 F CA -0.649 57.198 58.000 -0.254 0.000 0.913 138 F CB 1.105 39.838 39.000 -0.444 0.000 1.170 138 F HN 0.522 nan 8.300 nan 0.000 0.450 139 E N 3.080 123.181 120.200 -0.164 0.000 2.092 139 E HA 0.434 4.784 4.350 -0.001 0.000 0.271 139 E C -1.118 175.278 176.600 -0.341 0.000 0.919 139 E CA -0.588 55.727 56.400 -0.141 0.000 0.760 139 E CB 0.751 30.415 29.700 -0.060 0.000 1.106 139 E HN 0.366 nan 8.360 nan 0.000 0.408 140 F N 2.447 122.309 119.950 -0.146 0.000 2.444 140 F HA 0.089 4.616 4.527 -0.001 0.000 0.331 140 F C 0.875 176.530 175.800 -0.241 0.000 1.167 140 F CA 0.114 57.991 58.000 -0.205 0.000 1.262 140 F CB 0.286 39.266 39.000 -0.032 0.000 1.196 140 F HN 0.604 nan 8.300 nan 0.000 0.583 141 Y N -1.777 118.665 120.300 0.237 0.000 2.476 141 Y HA 0.096 4.645 4.550 -0.001 0.000 0.283 141 Y C 0.776 176.581 175.900 -0.158 0.000 1.109 141 Y CA 0.104 58.206 58.100 0.004 0.000 1.246 141 Y CB 0.067 38.485 38.460 -0.070 0.000 1.068 141 Y HN 0.336 nan 8.280 nan 0.000 0.552 142 H N 1.204 120.477 119.070 0.339 0.000 2.466 142 H HA 0.253 4.809 4.556 -0.001 0.000 0.338 142 H C -0.347 175.056 175.328 0.126 0.000 1.091 142 H CA -1.189 54.992 56.048 0.222 0.000 1.207 142 H CB 1.305 31.206 29.762 0.231 0.000 1.466 142 H HN 0.021 nan 8.280 nan 0.000 0.493 143 K N 1.407 121.906 120.400 0.165 0.000 2.511 143 K HA -0.054 4.265 4.320 -0.001 0.000 0.277 143 K C -0.165 176.400 176.600 -0.058 0.000 1.025 143 K CA 0.459 56.771 56.287 0.042 0.000 1.112 143 K CB 0.185 32.710 32.500 0.040 0.000 0.859 143 K HN 0.401 nan 8.250 nan 0.000 0.485 144 c N 5.666 124.142 118.600 -0.207 0.000 2.409 144 c HA 0.195 4.765 4.570 -0.001 0.000 0.297 144 c C -0.116 173.810 174.090 -0.273 0.000 1.083 144 c CA -0.984 55.115 56.329 -0.384 0.000 1.515 144 c CB -1.341 40.541 42.510 -1.046 0.000 1.869 144 c HN 0.931 nan 8.230 nan 0.000 0.413 145 D N 2.486 122.781 120.400 -0.176 0.000 2.376 145 D HA 0.089 4.728 4.640 -0.001 0.000 0.268 145 D C 0.977 177.173 176.300 -0.174 0.000 1.252 145 D CA -0.243 53.675 54.000 -0.136 0.000 1.041 145 D CB 0.444 41.189 40.800 -0.093 0.000 1.109 145 D HN 0.568 nan 8.370 nan 0.000 0.552 146 N N -0.810 117.793 118.700 -0.162 0.000 2.244 146 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 146 N C 1.593 176.993 175.510 -0.184 0.000 1.016 146 N CA 1.001 53.922 53.050 -0.215 0.000 0.866 146 N CB -0.209 38.163 38.487 -0.192 0.000 0.980 146 N HN 0.684 nan 8.380 nan 0.000 0.430 147 E N 0.773 120.891 120.200 -0.136 0.000 2.106 147 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 147 E C 2.058 178.587 176.600 -0.119 0.000 0.984 147 E CA 1.022 57.354 56.400 -0.114 0.000 0.806 147 E CB -0.453 29.195 29.700 -0.087 0.000 0.750 147 E HN 0.377 nan 8.360 nan 0.000 0.458 148 c N 0.278 118.797 118.600 -0.135 0.000 2.476 148 c HA 0.021 4.590 4.570 -0.001 0.000 0.278 148 c C 2.689 176.692 174.090 -0.145 0.000 1.274 148 c CA 0.921 57.175 56.329 -0.124 0.000 1.713 148 c CB -0.712 41.694 42.510 -0.173 0.000 2.039 148 c HN 0.530 nan 8.230 nan 0.000 0.484 149 M N 0.940 120.406 119.600 -0.223 0.000 2.149 149 M HA -0.106 4.373 4.480 -0.001 0.000 0.261 149 M C 1.929 178.098 176.300 -0.218 0.000 1.064 149 M CA 1.823 56.982 55.300 -0.235 0.000 1.102 149 M CB -0.511 31.913 32.600 -0.292 0.000 1.369 149 M HN 0.457 nan 8.290 nan 0.000 0.408 150 E N -1.730 118.352 120.200 -0.197 0.000 2.285 150 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 150 E C 1.973 178.499 176.600 -0.124 0.000 0.997 150 E CA 0.833 57.128 56.400 -0.176 0.000 0.845 150 E CB -0.073 29.538 29.700 -0.148 0.000 0.782 150 E HN 0.467 nan 8.360 nan 0.000 0.491 151 S N 0.073 115.727 115.700 -0.077 0.000 2.370 151 S HA -0.163 4.306 4.470 -0.001 0.000 0.226 151 S C 1.996 176.615 174.600 0.031 0.000 1.033 151 S CA 1.303 59.505 58.200 0.004 0.000 1.011 151 S CB -0.111 63.135 63.200 0.076 0.000 0.852 151 S HN 0.106 nan 8.310 nan 0.000 0.457 152 V N 1.833 121.707 119.914 -0.066 0.000 2.270 152 V HA -0.114 4.006 4.120 -0.001 0.000 0.245 152 V C 2.642 178.621 176.094 -0.192 0.000 1.043 152 V CA 2.053 64.255 62.300 -0.164 0.000 1.014 152 V CB -0.899 30.777 31.823 -0.245 0.000 0.645 152 V HN 0.400 nan 8.190 nan 0.000 0.447 153 R N 0.442 120.731 120.500 -0.351 0.000 2.109 153 R HA -0.168 4.171 4.340 -0.001 0.000 0.227 153 R C 2.330 178.526 176.300 -0.173 0.000 1.132 153 R CA 1.795 57.585 56.100 -0.517 0.000 0.907 153 R CB -1.016 28.900 30.300 -0.641 0.000 0.825 153 R HN 0.516 nan 8.270 nan 0.000 0.432 154 N N -0.639 117.986 118.700 -0.124 0.000 1.887 154 N HA -0.358 4.381 4.740 -0.001 0.000 0.138 154 N C 1.234 176.737 175.510 -0.010 0.000 0.562 154 N CA 2.634 55.654 53.050 -0.050 0.000 0.831 154 N CB -0.296 38.159 38.487 -0.052 0.000 0.819 154 N HN 0.576 nan 8.380 nan 0.000 1.287 155 G N -2.981 105.817 108.800 -0.004 0.000 2.254 155 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.225 155 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.225 155 G C 0.337 175.257 174.900 0.033 0.000 1.003 155 G CA 0.678 45.793 45.100 0.025 0.000 0.622 155 G HN 0.461 nan 8.290 nan 0.000 0.507 156 T N 1.423 115.989 114.554 0.020 0.000 3.273 156 T HA 0.511 4.860 4.350 -0.001 0.000 0.242 156 T C -0.045 174.668 174.700 0.021 0.000 1.228 156 T CA -0.180 61.927 62.100 0.010 0.000 1.173 156 T CB 0.240 69.099 68.868 -0.014 0.000 1.134 156 T HN 0.443 nan 8.240 nan 0.000 0.635 157 Y N 1.964 122.211 120.300 -0.089 0.000 2.453 157 Y HA 0.403 4.952 4.550 -0.001 0.000 0.344 157 Y C -0.207 175.633 175.900 -0.101 0.000 1.323 157 Y CA -0.322 57.702 58.100 -0.127 0.000 1.526 157 Y CB 0.791 39.185 38.460 -0.109 0.000 1.603 157 Y HN 0.388 nan 8.280 nan 0.000 0.563 158 D N 0.229 120.292 120.400 -0.562 0.000 8.797 158 D HA -0.210 4.430 4.640 -0.001 0.000 0.267 158 D C -0.497 175.599 176.300 -0.340 0.000 2.451 158 D CA 0.378 54.199 54.000 -0.298 0.000 2.310 158 D CB -1.014 39.770 40.800 -0.026 0.000 0.927 158 D HN 0.695 nan 8.370 nan 0.000 0.634 159 Y N -0.603 119.512 120.300 -0.309 0.000 2.736 159 Y HA 0.007 4.556 4.550 -0.001 0.000 0.298 159 Y C -0.176 175.643 175.900 -0.134 0.000 1.156 159 Y CA 0.417 58.383 58.100 -0.223 0.000 1.384 159 Y CB -1.038 37.315 38.460 -0.179 0.000 0.976 159 Y HN 0.355 nan 8.280 nan 0.000 0.556 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 160 P CB 0.000 31.700 31.700 -0.001 0.000 0.726