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 3b75_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 4.475 125.715 121.223 0.028 0.000 2.704 2 L HA 0.213 4.553 4.340 0.000 0.000 0.279 2 L C 1.224 178.112 176.870 0.029 0.000 1.147 2 L CA 0.607 55.472 54.840 0.041 0.000 0.994 2 L CB 0.436 42.535 42.059 0.067 0.000 1.332 2 L HN 0.928 nan 8.230 nan 0.000 0.471 3 S N 3.796 119.509 115.700 0.022 0.000 2.625 3 S HA 0.322 4.792 4.470 0.000 0.000 0.258 3 S C -1.584 173.024 174.600 0.013 0.000 1.256 3 S CA -1.043 57.166 58.200 0.014 0.000 0.983 3 S CB 0.306 63.511 63.200 0.008 0.000 1.032 3 S HN 0.344 nan 8.310 nan 0.000 0.572 4 P HA 0.073 nan 4.420 nan 0.000 0.218 4 P C 1.163 178.467 177.300 0.006 0.000 1.149 4 P CA 1.629 64.733 63.100 0.007 0.000 0.817 4 P CB -0.376 31.326 31.700 0.004 0.000 0.785 5 A N -0.739 122.083 122.820 0.004 0.000 2.277 5 A HA -0.116 4.204 4.320 0.000 0.000 0.208 5 A C 0.766 178.353 177.584 0.005 0.000 1.202 5 A CA 1.472 53.510 52.037 0.001 0.000 0.762 5 A CB -1.112 17.886 19.000 -0.004 0.000 0.770 5 A HN 0.125 nan 8.150 nan 0.000 0.487 6 D N -1.961 118.446 120.400 0.011 0.000 2.525 6 D HA 0.078 4.718 4.640 0.000 0.000 0.231 6 D C 1.609 177.915 176.300 0.010 0.000 1.216 6 D CA -0.125 53.885 54.000 0.017 0.000 0.813 6 D CB 0.349 41.170 40.800 0.036 0.000 1.108 6 D HN 0.063 nan 8.370 nan 0.000 0.524 7 K N 0.583 120.988 120.400 0.008 0.000 1.975 7 K HA -0.016 4.304 4.320 0.000 0.000 0.217 7 K C 1.648 178.249 176.600 0.003 0.000 1.037 7 K CA 1.533 57.824 56.287 0.007 0.000 0.971 7 K CB -1.121 31.384 32.500 0.008 0.000 0.749 7 K HN 0.219 nan 8.250 nan 0.000 0.444 8 T N -0.018 114.538 114.554 0.003 0.000 3.324 8 T HA 0.134 4.484 4.350 0.000 0.000 0.250 8 T C 0.966 175.668 174.700 0.004 0.000 1.059 8 T CA 0.023 62.125 62.100 0.004 0.000 0.951 8 T CB -0.102 68.770 68.868 0.005 0.000 1.030 8 T HN 0.071 nan 8.240 nan 0.000 0.576 9 N N 0.769 119.469 118.700 0.000 0.000 2.591 9 N HA 0.088 4.828 4.740 0.000 0.000 0.200 9 N C 1.759 177.267 175.510 -0.004 0.000 1.040 9 N CA 0.625 53.675 53.050 -0.000 0.000 0.911 9 N CB 0.115 38.600 38.487 -0.004 0.000 1.259 9 N HN 0.271 nan 8.380 nan 0.000 0.438 10 V N 2.265 122.162 119.914 -0.028 0.000 2.667 10 V HA -0.050 4.070 4.120 0.000 0.000 0.252 10 V C 2.137 178.191 176.094 -0.067 0.000 1.065 10 V CA 1.281 63.529 62.300 -0.087 0.000 1.083 10 V CB -0.350 31.362 31.823 -0.184 0.000 0.692 10 V HN 0.214 nan 8.190 nan 0.000 0.468 11 K N 0.724 121.105 120.400 -0.031 0.000 2.116 11 K HA 0.095 4.415 4.320 0.000 0.000 0.203 11 K C 2.118 178.735 176.600 0.029 0.000 1.052 11 K CA 1.265 57.552 56.287 0.000 0.000 0.952 11 K CB -0.208 32.291 32.500 -0.002 0.000 0.729 11 K HN 0.446 nan 8.250 nan 0.000 0.446 12 A N 0.622 123.457 122.820 0.024 0.000 2.208 12 A HA 0.182 4.502 4.320 0.000 0.000 0.209 12 A C 1.864 179.476 177.584 0.046 0.000 1.161 12 A CA 1.121 53.175 52.037 0.028 0.000 0.782 12 A CB -0.082 18.930 19.000 0.021 0.000 0.816 12 A HN 0.281 nan 8.150 nan 0.000 0.477 13 A N -1.718 121.145 122.820 0.072 0.000 1.988 13 A HA 0.151 4.471 4.320 0.000 0.000 0.201 13 A C 1.904 179.584 177.584 0.160 0.000 1.410 13 A CA 0.594 52.697 52.037 0.111 0.000 0.832 13 A CB -0.692 18.378 19.000 0.117 0.000 0.981 13 A HN 0.728 nan 8.150 nan 0.000 0.492 14 W N 1.492 122.780 121.300 -0.019 0.000 2.518 14 W HA 0.008 4.669 4.660 0.000 0.000 0.273 14 W C 1.638 178.140 176.519 -0.029 0.000 1.247 14 W CA 1.283 58.616 57.345 -0.019 0.000 1.288 14 W CB -0.174 29.227 29.460 -0.098 0.000 1.107 14 W HN 0.323 nan 8.180 nan 0.000 0.586 15 G N 1.017 109.861 108.800 0.073 0.000 2.408 15 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 15 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 15 G C 1.599 176.443 174.900 -0.092 0.000 1.150 15 G CA 0.627 45.713 45.100 -0.024 0.000 0.776 15 G HN 0.059 nan 8.290 nan 0.000 0.542 16 K N 0.565 120.938 120.400 -0.044 0.000 2.362 16 K HA 0.043 4.363 4.320 0.000 0.000 0.200 16 K C 1.674 178.241 176.600 -0.055 0.000 1.046 16 K CA 0.256 56.525 56.287 -0.030 0.000 0.952 16 K CB -0.152 32.367 32.500 0.031 0.000 0.753 16 K HN 0.287 nan 8.250 nan 0.000 0.466 17 V N -1.079 118.734 119.914 -0.170 0.000 6.227 17 V HA 0.256 4.376 4.120 0.000 0.000 0.208 17 V C 1.824 177.613 176.094 -0.508 0.000 1.547 17 V CA 0.624 62.736 62.300 -0.314 0.000 0.816 17 V CB -0.430 31.076 31.823 -0.528 0.000 1.454 17 V HN 0.463 nan 8.190 nan 0.000 0.355 18 G N -0.439 107.958 108.800 -0.672 0.000 3.757 18 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 18 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 18 G C 1.214 175.841 174.900 -0.456 0.000 1.411 18 G CA 1.010 45.805 45.100 -0.509 0.000 0.896 18 G HN 1.275 nan 8.290 nan 0.000 0.581 19 A N 0.810 123.282 122.820 -0.579 0.000 1.832 19 A HA 0.096 4.416 4.320 0.000 0.000 0.214 19 A C 1.835 179.130 177.584 -0.481 0.000 1.200 19 A CA 2.205 53.928 52.037 -0.523 0.000 0.610 19 A CB -0.991 17.662 19.000 -0.578 0.000 0.842 19 A HN 1.166 nan 8.150 nan 0.000 0.444 20 H N -1.294 117.549 119.070 -0.378 0.000 2.543 20 H HA 0.455 5.011 4.556 0.000 0.000 0.269 20 H C 1.308 176.324 175.328 -0.519 0.000 1.005 20 H CA 0.441 56.231 56.048 -0.430 0.000 1.146 20 H CB -0.330 29.113 29.762 -0.531 0.000 1.353 20 H HN 0.422 nan 8.280 nan 0.000 0.595 21 A N 1.680 124.266 122.820 -0.390 0.000 2.223 21 A HA 0.174 4.494 4.320 0.000 0.000 0.222 21 A C 2.054 179.598 177.584 -0.066 0.000 1.317 21 A CA 0.508 52.352 52.037 -0.321 0.000 0.985 21 A CB -0.822 17.810 19.000 -0.614 0.000 0.858 21 A HN 0.582 nan 8.150 nan 0.000 0.496 22 G N -1.242 107.547 108.800 -0.018 0.000 2.781 22 G HA2 0.054 4.014 3.960 0.000 0.000 0.208 22 G HA3 0.054 4.014 3.960 0.000 0.000 0.208 22 G C 1.189 176.150 174.900 0.103 0.000 1.099 22 G CA 0.674 45.806 45.100 0.053 0.000 0.776 22 G HN 0.545 nan 8.290 nan 0.000 0.532 23 E N -0.524 119.754 120.200 0.130 0.000 2.276 23 E HA 0.018 4.368 4.350 0.000 0.000 0.193 23 E C 1.361 178.164 176.600 0.339 0.000 0.983 23 E CA 0.015 56.533 56.400 0.197 0.000 0.861 23 E CB 0.095 29.902 29.700 0.178 0.000 0.817 23 E HN 0.348 nan 8.360 nan 0.000 0.485 24 Y N 0.173 120.522 120.300 0.081 0.000 2.373 24 Y HA 0.110 4.660 4.550 0.000 0.000 0.293 24 Y C 2.378 178.344 175.900 0.111 0.000 1.129 24 Y CA 1.218 59.381 58.100 0.105 0.000 1.226 24 Y CB -0.549 37.955 38.460 0.074 0.000 1.000 24 Y HN 0.145 nan 8.280 nan 0.000 0.549 25 G N -1.436 107.534 108.800 0.283 0.000 2.683 25 G HA2 0.098 4.058 3.960 0.000 0.000 0.213 25 G HA3 0.098 4.058 3.960 0.000 0.000 0.213 25 G C 1.689 176.661 174.900 0.119 0.000 1.142 25 G CA 0.676 45.901 45.100 0.209 0.000 0.793 25 G HN 0.394 nan 8.290 nan 0.000 0.534 26 A N 0.413 123.308 122.820 0.125 0.000 2.044 26 A HA 0.238 4.558 4.320 0.000 0.000 0.213 26 A C 1.976 179.606 177.584 0.077 0.000 1.169 26 A CA 1.359 53.457 52.037 0.102 0.000 0.724 26 A CB -0.106 18.962 19.000 0.115 0.000 0.840 26 A HN 0.375 nan 8.150 nan 0.000 0.463 27 E N 0.522 120.767 120.200 0.073 0.000 2.076 27 E HA -0.056 4.294 4.350 0.000 0.000 0.190 27 E C 2.060 178.636 176.600 -0.039 0.000 0.979 27 E CA 0.910 57.331 56.400 0.034 0.000 0.807 27 E CB -0.250 29.479 29.700 0.049 0.000 0.761 27 E HN 0.430 nan 8.360 nan 0.000 0.454 28 A N 1.464 124.262 122.820 -0.037 0.000 1.958 28 A HA -0.204 4.116 4.320 0.000 0.000 0.221 28 A C 2.216 179.703 177.584 -0.161 0.000 1.178 28 A CA 1.502 53.494 52.037 -0.074 0.000 0.642 28 A CB -0.689 18.308 19.000 -0.006 0.000 0.816 28 A HN 0.354 nan 8.150 nan 0.000 0.453 29 L N -1.429 119.671 121.223 -0.204 0.000 2.131 29 L HA -0.095 4.245 4.340 0.000 0.000 0.206 29 L C 2.670 179.084 176.870 -0.759 0.000 1.087 29 L CA 1.080 55.607 54.840 -0.521 0.000 0.767 29 L CB -0.427 41.453 42.059 -0.299 0.000 0.917 29 L HN 0.432 nan 8.230 nan 0.000 0.441 30 E N 0.372 120.431 120.200 -0.235 0.000 2.038 30 E HA -0.249 4.101 4.350 0.000 0.000 0.195 30 E C 2.330 178.870 176.600 -0.100 0.000 1.000 30 E CA 1.340 57.722 56.400 -0.031 0.000 0.803 30 E CB 0.014 29.762 29.700 0.081 0.000 0.750 30 E HN 0.397 nan 8.360 nan 0.000 0.448 31 R N 0.102 120.523 120.500 -0.131 0.000 2.113 31 R HA -0.187 4.153 4.340 0.000 0.000 0.244 31 R C 2.480 178.696 176.300 -0.140 0.000 1.142 31 R CA 1.815 57.839 56.100 -0.127 0.000 0.953 31 R CB -0.388 29.838 30.300 -0.124 0.000 0.860 31 R HN 0.269 nan 8.270 nan 0.000 0.438 32 M N -0.025 119.456 119.600 -0.198 0.000 2.086 32 M HA -0.168 4.312 4.480 0.000 0.000 0.261 32 M C 1.567 177.854 176.300 -0.021 0.000 1.067 32 M CA 1.799 57.051 55.300 -0.080 0.000 1.116 32 M CB -0.040 32.424 32.600 -0.225 0.000 1.348 32 M HN 0.024 nan 8.290 nan 0.000 0.407 33 F N 0.165 120.147 119.950 0.053 0.000 2.216 33 F HA -0.187 4.341 4.527 0.000 0.000 0.300 33 F C 1.931 177.736 175.800 0.009 0.000 1.085 33 F CA 0.850 58.872 58.000 0.037 0.000 1.326 33 F CB -1.128 37.869 39.000 -0.004 0.000 1.027 33 F HN 0.146 nan 8.300 nan 0.000 0.497 34 L N -0.996 120.296 121.223 0.114 0.000 2.102 34 L HA -0.026 4.314 4.340 0.000 0.000 0.202 34 L C 2.470 179.275 176.870 -0.109 0.000 1.076 34 L CA 1.310 56.157 54.840 0.011 0.000 0.761 34 L CB -1.675 40.373 42.059 -0.019 0.000 0.921 34 L HN -0.026 nan 8.230 nan 0.000 0.444 35 S N -1.161 114.378 115.700 -0.268 0.000 2.383 35 S HA 0.021 4.491 4.470 0.000 0.000 0.227 35 S C 0.310 174.406 174.600 -0.839 0.000 1.026 35 S CA 0.853 58.648 58.200 -0.675 0.000 0.981 35 S CB -0.147 62.419 63.200 -1.056 0.000 0.818 35 S HN 0.268 nan 8.310 nan 0.000 0.472 36 F N 0.748 120.734 119.950 0.059 0.000 2.809 36 F HA 0.345 4.872 4.527 0.000 0.000 0.369 36 F C -2.294 173.576 175.800 0.116 0.000 1.225 36 F CA -1.860 56.183 58.000 0.072 0.000 1.201 36 F CB 1.535 40.572 39.000 0.061 0.000 1.527 36 F HN -0.065 nan 8.300 nan 0.000 0.565 37 P HA -0.051 nan 4.420 nan 0.000 0.247 37 P C 1.266 178.675 177.300 0.182 0.000 1.225 37 P CA 0.845 64.055 63.100 0.183 0.000 0.768 37 P CB 0.292 32.055 31.700 0.105 0.000 1.020 38 T N -0.544 114.140 114.554 0.216 0.000 3.067 38 T HA -0.005 4.346 4.350 0.000 0.000 0.257 38 T C 1.492 176.337 174.700 0.242 0.000 1.105 38 T CA 1.585 63.792 62.100 0.178 0.000 1.104 38 T CB -0.332 68.637 68.868 0.168 0.000 0.925 38 T HN 0.282 nan 8.240 nan 0.000 0.498 39 T N -1.458 113.298 114.554 0.336 0.000 3.086 39 T HA 0.264 4.614 4.350 0.000 0.000 0.250 39 T C 1.518 176.551 174.700 0.555 0.000 1.074 39 T CA -0.025 62.357 62.100 0.471 0.000 0.988 39 T CB -0.013 69.110 68.868 0.426 0.000 0.988 39 T HN 0.278 nan 8.240 nan 0.000 0.530 40 K N 0.717 121.319 120.400 0.336 0.000 2.314 40 K HA 0.115 4.435 4.320 0.000 0.000 0.198 40 K C 2.046 178.711 176.600 0.107 0.000 1.045 40 K CA 0.561 56.929 56.287 0.134 0.000 0.988 40 K CB -0.080 32.402 32.500 -0.029 0.000 0.783 40 K HN 0.166 nan 8.250 nan 0.000 0.484 41 T N 0.616 115.191 114.554 0.035 0.000 2.946 41 T HA -0.124 4.226 4.350 0.000 0.000 0.271 41 T C 0.750 175.277 174.700 -0.288 0.000 1.104 41 T CA 1.195 63.200 62.100 -0.159 0.000 1.114 41 T CB -0.178 68.540 68.868 -0.250 0.000 0.867 41 T HN 0.252 nan 8.240 nan 0.000 0.513 42 Y N -0.643 119.644 120.300 -0.022 0.000 2.461 42 Y HA 0.308 4.858 4.550 0.000 0.000 0.277 42 Y C 0.077 175.602 175.900 -0.625 0.000 1.182 42 Y CA -0.383 57.560 58.100 -0.261 0.000 1.276 42 Y CB 0.172 38.458 38.460 -0.290 0.000 1.087 42 Y HN 0.153 nan 8.280 nan 0.000 0.519 43 F N -0.425 119.473 119.950 -0.087 0.000 2.556 43 F HA 0.325 4.852 4.527 0.000 0.000 0.384 43 F C -2.275 173.482 175.800 -0.070 0.000 1.493 43 F CA -1.915 55.977 58.000 -0.179 0.000 1.119 43 F CB 0.679 39.314 39.000 -0.608 0.000 1.280 43 F HN -0.142 nan 8.300 nan 0.000 0.525 44 P HA 0.040 nan 4.420 nan 0.000 0.255 44 P C 0.697 177.930 177.300 -0.112 0.000 1.357 44 P CA 0.907 63.965 63.100 -0.071 0.000 0.839 44 P CB 0.033 31.628 31.700 -0.176 0.000 1.356 45 H N -1.876 117.294 119.070 0.167 0.000 2.750 45 H HA 0.266 4.822 4.556 0.000 0.000 0.263 45 H C 0.699 176.122 175.328 0.159 0.000 0.964 45 H CA -0.510 55.618 56.048 0.134 0.000 1.205 45 H CB -0.214 29.610 29.762 0.103 0.000 1.454 45 H HN 0.135 nan 8.280 nan 0.000 0.503 46 F N 1.752 121.776 119.950 0.124 0.000 2.535 46 F HA -0.003 4.524 4.527 0.000 0.000 0.332 46 F C 0.292 176.096 175.800 0.007 0.000 1.208 46 F CA 0.078 58.110 58.000 0.053 0.000 1.330 46 F CB 0.660 39.662 39.000 0.003 0.000 1.167 46 F HN -0.033 nan 8.300 nan 0.000 0.597 47 D N 2.649 123.123 120.400 0.124 0.000 2.454 47 D HA 0.295 4.935 4.640 0.000 0.000 0.225 47 D C -0.313 176.038 176.300 0.084 0.000 1.081 47 D CA -0.035 54.007 54.000 0.071 0.000 0.864 47 D CB 0.807 41.619 40.800 0.020 0.000 1.040 47 D HN 0.267 nan 8.370 nan 0.000 0.517 48 L N 1.786 123.032 121.223 0.038 0.000 3.064 48 L HA 0.233 4.573 4.340 0.000 0.000 0.233 48 L C 0.195 177.081 176.870 0.027 0.000 1.333 48 L CA -0.219 54.610 54.840 -0.019 0.000 1.140 48 L CB -0.229 41.695 42.059 -0.224 0.000 1.519 48 L HN 0.158 nan 8.230 nan 0.000 0.493 49 S N -1.545 114.188 115.700 0.054 0.000 2.600 49 S HA 0.010 4.480 4.470 0.000 0.000 0.265 49 S C 1.211 175.882 174.600 0.118 0.000 1.325 49 S CA -0.436 57.811 58.200 0.078 0.000 1.002 49 S CB 0.971 64.207 63.200 0.059 0.000 0.921 49 S HN 0.487 nan 8.310 nan 0.000 0.554 50 H N 1.648 120.746 119.070 0.047 0.000 2.325 50 H HA -0.141 4.415 4.556 0.000 0.000 0.293 50 H C 1.683 177.045 175.328 0.058 0.000 1.106 50 H CA 2.191 58.270 56.048 0.052 0.000 1.247 50 H CB -0.624 29.160 29.762 0.037 0.000 1.359 50 H HN 0.626 nan 8.280 nan 0.000 0.488 51 G N -0.582 108.067 108.800 -0.252 0.000 3.337 51 G HA2 0.034 3.994 3.960 0.000 0.000 0.246 51 G HA3 0.034 3.994 3.960 0.000 0.000 0.246 51 G C 0.004 174.845 174.900 -0.097 0.000 1.131 51 G CA 0.247 45.166 45.100 -0.301 0.000 0.773 51 G HN 0.487 nan 8.290 nan 0.000 0.544 52 S N 0.492 116.180 115.700 -0.020 0.000 2.784 52 S HA 0.194 4.664 4.470 0.000 0.000 0.322 52 S C 1.680 176.304 174.600 0.040 0.000 1.234 52 S CA 0.400 58.617 58.200 0.028 0.000 1.064 52 S CB 0.569 63.815 63.200 0.076 0.000 0.787 52 S HN 0.533 nan 8.310 nan 0.000 0.506 53 A N 4.323 127.160 122.820 0.029 0.000 2.132 53 A HA 0.045 4.365 4.320 0.000 0.000 0.213 53 A C 1.983 179.606 177.584 0.065 0.000 1.154 53 A CA 0.735 52.795 52.037 0.038 0.000 0.753 53 A CB -0.265 18.746 19.000 0.017 0.000 0.826 53 A HN 0.926 nan 8.150 nan 0.000 0.469 54 Q N 0.120 119.956 119.800 0.061 0.000 2.163 54 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 54 Q C 1.532 177.680 176.000 0.248 0.000 0.954 54 Q CA 1.666 57.511 55.803 0.069 0.000 0.851 54 Q CB -0.111 28.582 28.738 -0.076 0.000 0.928 54 Q HN 0.336 nan 8.270 nan 0.000 0.459 55 V N 1.728 121.811 119.914 0.281 0.000 2.427 55 V HA -0.202 3.918 4.120 0.000 0.000 0.248 55 V C 2.402 178.660 176.094 0.273 0.000 1.051 55 V CA 1.976 64.493 62.300 0.361 0.000 1.048 55 V CB -0.522 31.465 31.823 0.272 0.000 0.666 55 V HN 0.330 nan 8.190 nan 0.000 0.456 56 K N 0.020 120.529 120.400 0.181 0.000 2.288 56 K HA -0.067 4.253 4.320 0.000 0.000 0.201 56 K C 2.059 178.742 176.600 0.140 0.000 1.048 56 K CA 1.099 57.467 56.287 0.136 0.000 0.956 56 K CB -0.230 32.322 32.500 0.087 0.000 0.746 56 K HN 0.521 nan 8.250 nan 0.000 0.461 57 G N -0.491 108.409 108.800 0.166 0.000 2.404 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.213 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.213 57 G C 1.284 176.323 174.900 0.233 0.000 1.189 57 G CA 0.878 46.078 45.100 0.166 0.000 0.796 57 G HN 0.409 nan 8.290 nan 0.000 0.532 58 H N 0.909 120.132 119.070 0.255 0.000 2.426 58 H HA -0.027 4.529 4.556 0.000 0.000 0.298 58 H C 2.507 177.965 175.328 0.217 0.000 1.107 58 H CA 1.895 58.126 56.048 0.304 0.000 1.298 58 H CB -0.455 29.572 29.762 0.441 0.000 1.377 58 H HN 0.255 nan 8.280 nan 0.000 0.519 59 G N -0.270 108.569 108.800 0.065 0.000 2.572 59 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 59 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 59 G C 1.653 176.584 174.900 0.052 0.000 1.133 59 G CA 0.361 45.463 45.100 0.003 0.000 0.791 59 G HN 0.418 nan 8.290 nan 0.000 0.538 60 K N 0.496 120.944 120.400 0.080 0.000 2.076 60 K HA 0.016 4.336 4.320 0.000 0.000 0.204 60 K C 2.405 179.057 176.600 0.088 0.000 1.051 60 K CA 0.861 57.201 56.287 0.089 0.000 0.949 60 K CB -0.090 32.462 32.500 0.086 0.000 0.726 60 K HN 0.149 nan 8.250 nan 0.000 0.443 61 K N 0.292 120.738 120.400 0.077 0.000 2.020 61 K HA -0.161 4.159 4.320 0.000 0.000 0.212 61 K C 2.017 178.652 176.600 0.059 0.000 1.050 61 K CA 1.861 58.196 56.287 0.080 0.000 0.929 61 K CB -0.318 32.248 32.500 0.111 0.000 0.714 61 K HN -0.045 nan 8.250 nan 0.000 0.443 62 V N 1.305 121.203 119.914 -0.028 0.000 2.255 62 V HA -0.305 3.815 4.120 0.000 0.000 0.247 62 V C 2.358 178.508 176.094 0.092 0.000 1.051 62 V CA 2.237 64.531 62.300 -0.011 0.000 1.018 62 V CB -0.791 30.956 31.823 -0.127 0.000 0.641 62 V HN 0.449 nan 8.190 nan 0.000 0.445 63 A N -0.536 122.380 122.820 0.160 0.000 1.929 63 A HA -0.164 4.157 4.320 0.000 0.000 0.216 63 A C 1.858 179.657 177.584 0.358 0.000 1.176 63 A CA 1.576 53.816 52.037 0.337 0.000 0.628 63 A CB -0.446 18.812 19.000 0.431 0.000 0.816 63 A HN 0.542 nan 8.150 nan 0.000 0.444 64 D N -0.066 120.474 120.400 0.233 0.000 2.363 64 D HA 0.175 4.815 4.640 0.000 0.000 0.226 64 D C 1.747 178.142 176.300 0.158 0.000 1.020 64 D CA 0.931 55.050 54.000 0.199 0.000 0.892 64 D CB 0.080 40.961 40.800 0.135 0.000 0.900 64 D HN 0.449 nan 8.370 nan 0.000 0.531 65 A N -0.026 122.879 122.820 0.141 0.000 2.030 65 A HA 0.072 4.392 4.320 0.000 0.000 0.215 65 A C 2.129 179.773 177.584 0.100 0.000 1.164 65 A CA 0.263 52.371 52.037 0.119 0.000 0.697 65 A CB -0.199 18.874 19.000 0.122 0.000 0.827 65 A HN 0.162 nan 8.150 nan 0.000 0.457 66 L N -0.548 120.722 121.223 0.079 0.000 2.209 66 L HA -0.062 4.278 4.340 0.000 0.000 0.207 66 L C 2.562 179.384 176.870 -0.080 0.000 1.094 66 L CA 1.412 56.225 54.840 -0.046 0.000 0.790 66 L CB -0.441 41.441 42.059 -0.296 0.000 0.932 66 L HN 0.341 nan 8.230 nan 0.000 0.447 67 T N -1.164 113.503 114.554 0.190 0.000 2.788 67 T HA -0.220 4.130 4.350 0.000 0.000 0.268 67 T C 1.665 176.456 174.700 0.151 0.000 1.044 67 T CA 1.598 63.916 62.100 0.363 0.000 1.139 67 T CB -0.455 68.663 68.868 0.418 0.000 0.867 67 T HN 0.400 nan 8.240 nan 0.000 0.454 68 N N 1.192 119.958 118.700 0.109 0.000 2.244 68 N HA -0.096 4.644 4.740 0.000 0.000 0.183 68 N C 2.076 177.625 175.510 0.066 0.000 1.016 68 N CA 0.971 54.056 53.050 0.058 0.000 0.866 68 N CB -0.161 38.378 38.487 0.086 0.000 0.980 68 N HN 0.422 nan 8.380 nan 0.000 0.430 69 A N 0.831 123.714 122.820 0.106 0.000 1.929 69 A HA -0.053 4.267 4.320 0.000 0.000 0.216 69 A C 2.301 179.988 177.584 0.173 0.000 1.176 69 A CA 1.456 53.596 52.037 0.171 0.000 0.628 69 A CB -0.627 18.514 19.000 0.234 0.000 0.816 69 A HN 0.270 nan 8.150 nan 0.000 0.444 70 V N -2.042 117.904 119.914 0.053 0.000 2.667 70 V HA 0.011 4.131 4.120 0.000 0.000 0.252 70 V C 2.562 178.658 176.094 0.004 0.000 1.065 70 V CA 1.315 63.598 62.300 -0.028 0.000 1.083 70 V CB -1.612 30.132 31.823 -0.132 0.000 0.692 70 V HN 0.478 nan 8.190 nan 0.000 0.468 71 A N 0.545 123.354 122.820 -0.019 0.000 1.845 71 A HA -0.162 4.158 4.320 0.000 0.000 0.215 71 A C 1.553 179.071 177.584 -0.109 0.000 1.195 71 A CA 1.596 53.568 52.037 -0.109 0.000 0.616 71 A CB -1.000 17.864 19.000 -0.228 0.000 0.832 71 A HN 0.748 nan 8.150 nan 0.000 0.443 72 H N -0.649 118.454 119.070 0.055 0.000 2.745 72 H HA 0.363 4.919 4.556 0.000 0.000 0.235 72 H C 1.025 176.387 175.328 0.057 0.000 1.815 72 H CA -0.516 55.561 56.048 0.048 0.000 1.321 72 H CB 0.618 30.407 29.762 0.044 0.000 1.716 72 H HN 0.140 nan 8.280 nan 0.000 0.546 73 V N 1.412 121.412 119.914 0.145 0.000 2.295 73 V HA -0.266 3.854 4.120 0.000 0.000 0.246 73 V C 1.286 177.442 176.094 0.104 0.000 1.049 73 V CA 2.151 64.520 62.300 0.117 0.000 1.024 73 V CB -0.016 31.852 31.823 0.075 0.000 0.648 73 V HN 0.683 nan 8.190 nan 0.000 0.447 74 D N -0.762 119.691 120.400 0.088 0.000 2.240 74 D HA -0.039 4.601 4.640 0.000 0.000 0.206 74 D C 0.768 177.095 176.300 0.045 0.000 0.963 74 D CA 0.600 54.635 54.000 0.059 0.000 0.863 74 D CB -0.058 40.769 40.800 0.045 0.000 0.973 74 D HN 0.381 nan 8.370 nan 0.000 0.501 75 D N 0.042 120.475 120.400 0.054 0.000 2.881 75 D HA 0.116 4.756 4.640 0.000 0.000 0.240 75 D C 1.239 177.539 176.300 -0.000 0.000 1.249 75 D CA 0.034 54.032 54.000 -0.003 0.000 0.839 75 D CB 0.026 40.777 40.800 -0.081 0.000 1.042 75 D HN 0.230 nan 8.370 nan 0.000 0.475 76 M N 0.235 119.853 119.600 0.030 0.000 2.064 76 M HA -0.055 4.425 4.480 0.000 0.000 0.260 76 M C -0.638 175.664 176.300 0.003 0.000 1.073 76 M CA 1.529 56.849 55.300 0.034 0.000 1.124 76 M CB -1.232 31.387 32.600 0.032 0.000 1.326 76 M HN -0.036 nan 8.290 nan 0.000 0.410 77 P HA -0.095 nan 4.420 nan 0.000 0.221 77 P C 0.478 177.762 177.300 -0.026 0.000 1.145 77 P CA 1.280 64.368 63.100 -0.020 0.000 0.795 77 P CB -0.187 31.500 31.700 -0.022 0.000 0.775 78 N N -0.601 118.075 118.700 -0.040 0.000 2.148 78 N HA -0.045 4.695 4.740 0.000 0.000 0.186 78 N C 1.778 177.251 175.510 -0.060 0.000 1.031 78 N CA 1.334 54.346 53.050 -0.064 0.000 0.848 78 N CB -0.990 37.433 38.487 -0.106 0.000 1.005 78 N HN -0.051 nan 8.380 nan 0.000 0.427 79 A N 0.037 122.825 122.820 -0.054 0.000 1.908 79 A HA -0.069 4.251 4.320 0.000 0.000 0.218 79 A C 1.445 179.066 177.584 0.062 0.000 1.181 79 A CA 1.328 53.381 52.037 0.027 0.000 0.627 79 A CB -0.517 18.581 19.000 0.162 0.000 0.818 79 A HN 0.227 nan 8.150 nan 0.000 0.445 80 L N 0.522 121.772 121.223 0.045 0.000 2.741 80 L HA 0.104 4.444 4.340 0.000 0.000 0.237 80 L C 2.065 178.959 176.870 0.040 0.000 1.178 80 L CA 0.896 55.769 54.840 0.055 0.000 0.973 80 L CB 0.266 42.351 42.059 0.044 0.000 1.255 80 L HN 0.444 nan 8.230 nan 0.000 0.498 81 S N -1.131 114.579 115.700 0.016 0.000 2.428 81 S HA -0.024 4.446 4.470 0.000 0.000 0.230 81 S C 2.050 176.650 174.600 0.001 0.000 1.014 81 S CA 0.671 58.870 58.200 -0.001 0.000 0.957 81 S CB -0.109 63.080 63.200 -0.019 0.000 0.784 81 S HN 0.324 nan 8.310 nan 0.000 0.499 82 A N 1.463 124.293 122.820 0.016 0.000 1.975 82 A HA 0.367 4.687 4.320 0.000 0.000 0.215 82 A C 2.132 179.736 177.584 0.033 0.000 1.170 82 A CA 0.487 52.532 52.037 0.014 0.000 0.656 82 A CB -0.580 18.433 19.000 0.021 0.000 0.821 82 A HN 0.465 nan 8.150 nan 0.000 0.449 83 L N -0.958 120.309 121.223 0.073 0.000 1.973 83 L HA -0.138 4.202 4.340 0.000 0.000 0.208 83 L C 2.871 179.847 176.870 0.177 0.000 1.073 83 L CA 1.695 56.619 54.840 0.141 0.000 0.746 83 L CB -0.442 41.749 42.059 0.220 0.000 0.891 83 L HN 0.414 nan 8.230 nan 0.000 0.433 84 S N -0.707 115.076 115.700 0.138 0.000 2.419 84 S HA -0.209 4.261 4.470 0.000 0.000 0.235 84 S C 1.596 176.214 174.600 0.030 0.000 1.019 84 S CA 1.463 59.721 58.200 0.096 0.000 0.982 84 S CB -0.371 62.838 63.200 0.014 0.000 0.789 84 S HN 0.382 nan 8.310 nan 0.000 0.490 85 D N 1.129 121.529 120.400 0.000 0.000 2.117 85 D HA -0.033 4.607 4.640 0.000 0.000 0.197 85 D C 1.829 178.132 176.300 0.005 0.000 0.987 85 D CA 1.071 55.042 54.000 -0.047 0.000 0.829 85 D CB -0.257 40.481 40.800 -0.104 0.000 0.961 85 D HN 0.417 nan 8.370 nan 0.000 0.460 86 L N -0.667 120.564 121.223 0.012 0.000 2.249 86 L HA -0.009 4.331 4.340 0.000 0.000 0.207 86 L C 2.248 179.122 176.870 0.007 0.000 1.090 86 L CA 0.528 55.367 54.840 -0.002 0.000 0.802 86 L CB -0.320 41.712 42.059 -0.046 0.000 0.947 86 L HN 0.055 nan 8.230 nan 0.000 0.453 87 H N -0.055 119.057 119.070 0.070 0.000 2.290 87 H HA -0.154 4.402 4.556 0.000 0.000 0.298 87 H C 2.320 177.695 175.328 0.079 0.000 1.087 87 H CA 1.739 57.855 56.048 0.112 0.000 1.291 87 H CB 0.052 29.948 29.762 0.224 0.000 1.369 87 H HN 0.350 nan 8.280 nan 0.000 0.492 88 A N -0.041 122.840 122.820 0.101 0.000 1.872 88 A HA -0.162 4.158 4.320 0.000 0.000 0.214 88 A C 2.000 179.533 177.584 -0.085 0.000 1.187 88 A CA 1.484 53.412 52.037 -0.182 0.000 0.614 88 A CB -0.483 18.152 19.000 -0.608 0.000 0.826 88 A HN 0.492 nan 8.150 nan 0.000 0.442 89 H N -1.223 117.784 119.070 -0.105 0.000 2.355 89 H HA 0.047 4.603 4.556 0.000 0.000 0.303 89 H C 1.805 177.125 175.328 -0.014 0.000 1.061 89 H CA 1.278 57.287 56.048 -0.065 0.000 1.368 89 H CB 0.233 29.959 29.762 -0.061 0.000 1.412 89 H HN 0.229 nan 8.280 nan 0.000 0.523 90 K N 0.782 121.253 120.400 0.119 0.000 2.067 90 K HA 0.031 4.352 4.320 0.000 0.000 0.203 90 K C 2.324 178.967 176.600 0.073 0.000 1.048 90 K CA 0.458 56.791 56.287 0.078 0.000 0.954 90 K CB -0.039 32.495 32.500 0.056 0.000 0.737 90 K HN 0.214 nan 8.250 nan 0.000 0.444 91 L N -0.293 120.977 121.223 0.080 0.000 2.202 91 L HA 0.136 4.476 4.340 0.000 0.000 0.205 91 L C 0.310 177.294 176.870 0.190 0.000 1.083 91 L CA 0.120 55.028 54.840 0.114 0.000 0.790 91 L CB -0.099 41.988 42.059 0.046 0.000 0.942 91 L HN 0.103 nan 8.230 nan 0.000 0.452 92 R N 0.254 120.846 120.500 0.155 0.000 3.261 92 R HA -0.103 4.237 4.340 0.000 0.000 0.257 92 R C -0.684 175.732 176.300 0.193 0.000 1.014 92 R CA 0.309 56.528 56.100 0.198 0.000 0.681 92 R CB -2.001 28.407 30.300 0.180 0.000 1.155 92 R HN 0.257 nan 8.270 nan 0.000 0.424 93 V N -1.519 118.444 119.914 0.083 0.000 2.408 93 V HA 0.266 4.386 4.120 0.000 0.000 0.267 93 V C 0.892 177.037 176.094 0.085 0.000 1.047 93 V CA -0.836 61.364 62.300 -0.166 0.000 0.937 93 V CB 1.422 33.110 31.823 -0.225 0.000 0.999 93 V HN 0.100 nan 8.190 nan 0.000 0.472 94 D N 7.899 128.321 120.400 0.037 0.000 2.730 94 D HA 0.001 4.641 4.640 0.000 0.000 0.225 94 D C -1.147 175.176 176.300 0.037 0.000 1.107 94 D CA -0.459 53.546 54.000 0.009 0.000 0.837 94 D CB 1.701 42.525 40.800 0.040 0.000 1.171 94 D HN 0.509 nan 8.370 nan 0.000 0.498 95 P HA -0.106 nan 4.420 nan 0.000 0.231 95 P C 1.492 178.791 177.300 -0.003 0.000 1.158 95 P CA 0.319 63.294 63.100 -0.209 0.000 0.763 95 P CB 0.428 31.883 31.700 -0.409 0.000 0.805 96 V N 1.490 121.401 119.914 -0.005 0.000 2.223 96 V HA -0.274 3.846 4.120 0.000 0.000 0.244 96 V C 2.145 178.236 176.094 -0.004 0.000 1.045 96 V CA 2.466 64.754 62.300 -0.020 0.000 1.000 96 V CB -1.806 29.995 31.823 -0.037 0.000 0.635 96 V HN 0.148 nan 8.190 nan 0.000 0.445 97 N N -0.135 118.568 118.700 0.005 0.000 2.247 97 N HA -0.226 4.514 4.740 0.000 0.000 0.189 97 N C 1.632 177.035 175.510 -0.178 0.000 1.009 97 N CA 1.489 54.480 53.050 -0.099 0.000 0.872 97 N CB -0.358 38.055 38.487 -0.123 0.000 0.980 97 N HN 0.425 nan 8.380 nan 0.000 0.436 98 F N 1.135 121.007 119.950 -0.131 0.000 2.171 98 F HA -0.089 4.438 4.527 0.000 0.000 0.300 98 F C 2.275 178.007 175.800 -0.114 0.000 1.090 98 F CA 1.017 58.939 58.000 -0.129 0.000 1.293 98 F CB -0.210 38.698 39.000 -0.153 0.000 1.013 98 F HN -0.127 nan 8.300 nan 0.000 0.486 99 K N 0.459 120.881 120.400 0.037 0.000 2.032 99 K HA -0.161 4.159 4.320 0.000 0.000 0.209 99 K C 2.018 178.562 176.600 -0.092 0.000 1.048 99 K CA 1.372 57.636 56.287 -0.038 0.000 0.927 99 K CB -0.530 31.922 32.500 -0.081 0.000 0.712 99 K HN 0.200 nan 8.250 nan 0.000 0.441 100 L N -0.005 121.092 121.223 -0.211 0.000 2.046 100 L HA -0.173 4.167 4.340 0.000 0.000 0.208 100 L C 2.279 179.105 176.870 -0.074 0.000 1.077 100 L CA 0.713 55.342 54.840 -0.351 0.000 0.747 100 L CB -0.472 41.234 42.059 -0.589 0.000 0.896 100 L HN 0.181 nan 8.230 nan 0.000 0.432 101 L N -0.624 120.545 121.223 -0.089 0.000 2.217 101 L HA -0.069 4.271 4.340 0.000 0.000 0.211 101 L C 2.506 179.367 176.870 -0.014 0.000 1.107 101 L CA 1.432 56.233 54.840 -0.064 0.000 0.783 101 L CB -0.310 41.660 42.059 -0.148 0.000 0.919 101 L HN 0.082 nan 8.230 nan 0.000 0.442 102 S N -1.689 114.015 115.700 0.006 0.000 2.387 102 S HA -0.202 4.268 4.470 0.000 0.000 0.226 102 S C 1.876 176.546 174.600 0.115 0.000 1.026 102 S CA 1.129 59.361 58.200 0.053 0.000 0.972 102 S CB -0.538 62.690 63.200 0.047 0.000 0.814 102 S HN 0.677 nan 8.310 nan 0.000 0.477 103 H N 1.111 120.208 119.070 0.044 0.000 2.321 103 H HA -0.080 4.476 4.556 0.000 0.000 0.300 103 H C 2.076 177.450 175.328 0.077 0.000 1.087 103 H CA 1.849 57.948 56.048 0.085 0.000 1.319 103 H CB -0.767 29.056 29.762 0.102 0.000 1.379 103 H HN 0.367 nan 8.280 nan 0.000 0.501 104 C N 0.110 119.413 119.300 0.004 0.000 2.446 104 C HA -0.052 4.408 4.460 0.000 0.000 0.277 104 C C 2.957 177.890 174.990 -0.094 0.000 1.275 104 C CA 0.833 59.794 59.018 -0.095 0.000 1.727 104 C CB -1.160 26.571 27.740 -0.014 0.000 2.010 104 C HN 0.554 nan 8.230 nan 0.000 0.486 105 L N 0.200 121.416 121.223 -0.012 0.000 2.187 105 L HA -0.177 4.163 4.340 0.000 0.000 0.213 105 L C 2.381 179.290 176.870 0.064 0.000 1.100 105 L CA 1.286 56.156 54.840 0.051 0.000 0.765 105 L CB -0.470 41.646 42.059 0.096 0.000 0.904 105 L HN 0.405 nan 8.230 nan 0.000 0.437 106 L N -1.823 119.418 121.223 0.031 0.000 2.249 106 L HA -0.071 4.269 4.340 0.000 0.000 0.207 106 L C 2.301 179.071 176.870 -0.166 0.000 1.090 106 L CA 0.191 55.078 54.840 0.078 0.000 0.802 106 L CB -0.043 42.112 42.059 0.160 0.000 0.947 106 L HN -0.019 nan 8.230 nan 0.000 0.453 107 V N -0.705 119.025 119.914 -0.308 0.000 2.379 107 V HA -0.237 3.883 4.120 0.000 0.000 0.245 107 V C 2.493 178.328 176.094 -0.432 0.000 1.044 107 V CA 2.183 64.230 62.300 -0.421 0.000 1.036 107 V CB -0.654 30.902 31.823 -0.444 0.000 0.664 107 V HN 0.449 nan 8.190 nan 0.000 0.453 108 T N 0.634 114.979 114.554 -0.348 0.000 2.580 108 T HA -0.267 4.083 4.350 0.000 0.000 0.265 108 T C 1.945 176.378 174.700 -0.445 0.000 1.063 108 T CA 1.982 63.833 62.100 -0.416 0.000 1.170 108 T CB -0.498 68.223 68.868 -0.245 0.000 0.863 108 T HN 0.253 nan 8.240 nan 0.000 0.418 109 L N 0.500 121.593 121.223 -0.216 0.000 2.137 109 L HA -0.213 4.127 4.340 0.000 0.000 0.213 109 L C 2.761 179.445 176.870 -0.310 0.000 1.085 109 L CA 1.493 56.285 54.840 -0.081 0.000 0.760 109 L CB -0.461 41.723 42.059 0.208 0.000 0.893 109 L HN 0.316 nan 8.230 nan 0.000 0.434 110 A N -1.153 121.210 122.820 -0.762 0.000 1.930 110 A HA -0.007 4.313 4.320 0.000 0.000 0.215 110 A C 2.400 179.604 177.584 -0.635 0.000 1.176 110 A CA 1.286 52.567 52.037 -1.261 0.000 0.632 110 A CB -0.564 17.368 19.000 -1.780 0.000 0.819 110 A HN 0.418 nan 8.150 nan 0.000 0.445 111 A N -1.163 121.325 122.820 -0.554 0.000 1.872 111 A HA -0.061 4.260 4.320 0.000 0.000 0.214 111 A C 1.869 179.283 177.584 -0.284 0.000 1.187 111 A CA 1.433 53.200 52.037 -0.450 0.000 0.614 111 A CB -0.619 18.022 19.000 -0.599 0.000 0.826 111 A HN 0.540 nan 8.150 nan 0.000 0.442 112 H N -2.336 116.507 119.070 -0.378 0.000 2.551 112 H HA 0.389 4.945 4.556 0.000 0.000 0.271 112 H C -0.543 174.671 175.328 -0.190 0.000 0.984 112 H CA 0.027 55.844 56.048 -0.385 0.000 1.164 112 H CB 0.471 29.717 29.762 -0.859 0.000 1.437 112 H HN 0.274 nan 8.280 nan 0.000 0.550 113 L N 2.284 123.487 121.223 -0.032 0.000 2.625 113 L HA 0.294 4.634 4.340 0.000 0.000 0.255 113 L C -2.259 174.633 176.870 0.036 0.000 1.493 113 L CA -1.120 53.758 54.840 0.062 0.000 0.796 113 L CB 1.271 43.428 42.059 0.162 0.000 1.064 113 L HN -0.169 nan 8.230 nan 0.000 0.516 114 P HA 0.224 nan 4.420 nan 0.000 0.235 114 P C 0.448 177.777 177.300 0.050 0.000 1.725 114 P CA 0.202 63.304 63.100 0.003 0.000 0.894 114 P CB 0.708 32.390 31.700 -0.030 0.000 1.704 115 A N 0.846 123.713 122.820 0.077 0.000 2.051 115 A HA 0.172 4.492 4.320 0.000 0.000 0.218 115 A C 1.214 178.854 177.584 0.093 0.000 1.575 115 A CA 0.427 52.508 52.037 0.074 0.000 0.700 115 A CB -0.138 18.901 19.000 0.065 0.000 1.245 115 A HN 0.130 nan 8.150 nan 0.000 0.536 116 E N -0.753 119.515 120.200 0.114 0.000 3.105 116 E HA 0.268 4.618 4.350 0.000 0.000 0.219 116 E C -1.137 175.551 176.600 0.147 0.000 1.064 116 E CA -0.369 56.095 56.400 0.106 0.000 1.342 116 E CB 0.193 29.937 29.700 0.073 0.000 1.295 116 E HN 0.403 nan 8.360 nan 0.000 0.438 117 F N 1.356 121.322 119.950 0.028 0.000 2.660 117 F HA 0.188 4.715 4.527 0.000 0.000 0.342 117 F C 0.262 176.086 175.800 0.040 0.000 1.195 117 F CA 0.008 58.021 58.000 0.021 0.000 1.300 117 F CB 0.121 39.107 39.000 -0.024 0.000 1.616 117 F HN -0.140 nan 8.300 nan 0.000 0.592 118 T N 3.893 118.425 114.554 -0.036 0.000 2.868 118 T HA 0.114 4.464 4.350 0.000 0.000 0.292 118 T C -1.206 173.438 174.700 -0.093 0.000 1.028 118 T CA -1.152 60.934 62.100 -0.023 0.000 1.059 118 T CB 1.397 70.264 68.868 -0.001 0.000 0.991 118 T HN 0.169 nan 8.240 nan 0.000 0.531 119 P HA -0.282 nan 4.420 nan 0.000 0.224 119 P C 1.153 178.410 177.300 -0.071 0.000 1.153 119 P CA 2.036 65.122 63.100 -0.023 0.000 0.947 119 P CB -0.039 31.656 31.700 -0.009 0.000 0.790 120 A N -1.583 121.203 122.820 -0.057 0.000 2.014 120 A HA -0.078 4.242 4.320 0.000 0.000 0.218 120 A C 2.295 179.842 177.584 -0.061 0.000 1.163 120 A CA 1.489 53.495 52.037 -0.053 0.000 0.652 120 A CB -1.347 17.634 19.000 -0.031 0.000 0.808 120 A HN 0.083 nan 8.150 nan 0.000 0.449 121 V N -0.722 119.138 119.914 -0.090 0.000 2.255 121 V HA -0.278 3.843 4.120 0.000 0.000 0.243 121 V C 2.321 178.316 176.094 -0.165 0.000 1.038 121 V CA 2.110 64.344 62.300 -0.109 0.000 1.008 121 V CB -1.281 30.470 31.823 -0.120 0.000 0.645 121 V HN 0.829 nan 8.190 nan 0.000 0.449 122 H N 0.293 119.038 119.070 -0.541 0.000 2.330 122 H HA -0.320 4.236 4.556 0.000 0.000 0.290 122 H C 2.192 177.395 175.328 -0.209 0.000 1.111 122 H CA 1.879 57.564 56.048 -0.605 0.000 1.226 122 H CB 0.075 29.460 29.762 -0.629 0.000 1.355 122 H HN 0.447 nan 8.280 nan 0.000 0.485 123 A N 0.151 122.934 122.820 -0.063 0.000 1.840 123 A HA -0.177 4.143 4.320 0.000 0.000 0.214 123 A C 2.666 180.250 177.584 -0.001 0.000 1.198 123 A CA 1.794 53.785 52.037 -0.076 0.000 0.608 123 A CB -0.971 17.972 19.000 -0.096 0.000 0.839 123 A HN 0.660 nan 8.150 nan 0.000 0.443 124 S N 0.438 116.141 115.700 0.005 0.000 2.370 124 S HA -0.177 4.293 4.470 0.000 0.000 0.226 124 S C 1.901 176.562 174.600 0.102 0.000 1.033 124 S CA 1.593 59.818 58.200 0.042 0.000 1.011 124 S CB -0.895 62.317 63.200 0.020 0.000 0.852 124 S HN 0.403 nan 8.310 nan 0.000 0.457 125 L N 1.741 123.020 121.223 0.093 0.000 2.042 125 L HA -0.191 4.149 4.340 0.000 0.000 0.210 125 L C 2.762 179.762 176.870 0.216 0.000 1.076 125 L CA 2.064 57.006 54.840 0.171 0.000 0.749 125 L CB -0.690 41.455 42.059 0.144 0.000 0.893 125 L HN 0.408 nan 8.230 nan 0.000 0.432 126 D N -0.204 120.295 120.400 0.165 0.000 2.117 126 D HA -0.191 4.449 4.640 0.000 0.000 0.198 126 D C 2.105 178.458 176.300 0.089 0.000 0.982 126 D CA 1.424 55.508 54.000 0.139 0.000 0.828 126 D CB 0.178 41.043 40.800 0.108 0.000 0.967 126 D HN 0.110 nan 8.370 nan 0.000 0.464 127 K N -0.671 119.777 120.400 0.080 0.000 2.002 127 K HA -0.099 4.221 4.320 0.000 0.000 0.209 127 K C 2.039 178.684 176.600 0.075 0.000 1.048 127 K CA 1.319 57.641 56.287 0.059 0.000 0.930 127 K CB -0.541 31.991 32.500 0.054 0.000 0.714 127 K HN 0.162 nan 8.250 nan 0.000 0.438 128 F N 1.969 121.913 119.950 -0.010 0.000 2.063 128 F HA -0.257 4.270 4.527 0.000 0.000 0.298 128 F C 1.655 177.437 175.800 -0.029 0.000 1.109 128 F CA 1.626 59.610 58.000 -0.026 0.000 1.212 128 F CB -0.389 38.588 39.000 -0.039 0.000 0.973 128 F HN -0.080 nan 8.300 nan 0.000 0.480 129 L N -0.238 120.860 121.223 -0.208 0.000 2.201 129 L HA -0.118 4.222 4.340 0.000 0.000 0.212 129 L C 2.745 179.491 176.870 -0.208 0.000 1.105 129 L CA 0.866 55.522 54.840 -0.307 0.000 0.775 129 L CB -1.101 40.932 42.059 -0.043 0.000 0.913 129 L HN 0.322 nan 8.230 nan 0.000 0.440 130 A N -0.268 122.481 122.820 -0.119 0.000 1.872 130 A HA -0.154 4.166 4.320 0.000 0.000 0.214 130 A C 2.511 180.015 177.584 -0.132 0.000 1.187 130 A CA 1.798 53.780 52.037 -0.091 0.000 0.614 130 A CB -0.551 18.420 19.000 -0.048 0.000 0.826 130 A HN 0.371 nan 8.150 nan 0.000 0.442 131 S N 0.154 115.764 115.700 -0.150 0.000 2.359 131 S HA -0.185 4.285 4.470 0.000 0.000 0.223 131 S C 1.864 176.340 174.600 -0.207 0.000 1.039 131 S CA 1.661 59.771 58.200 -0.150 0.000 1.042 131 S CB -0.856 62.276 63.200 -0.114 0.000 0.915 131 S HN 0.347 nan 8.310 nan 0.000 0.439 132 V N 1.933 121.636 119.914 -0.351 0.000 2.332 132 V HA -0.180 3.940 4.120 0.000 0.000 0.248 132 V C 2.434 178.410 176.094 -0.197 0.000 1.055 132 V CA 2.046 64.146 62.300 -0.333 0.000 1.038 132 V CB -1.021 30.468 31.823 -0.556 0.000 0.651 132 V HN 0.448 nan 8.190 nan 0.000 0.450 133 S N -0.495 115.103 115.700 -0.171 0.000 2.406 133 S HA -0.139 4.331 4.470 0.000 0.000 0.228 133 S C 2.060 176.485 174.600 -0.292 0.000 1.020 133 S CA 1.605 59.686 58.200 -0.199 0.000 0.965 133 S CB -0.264 62.901 63.200 -0.058 0.000 0.798 133 S HN 0.703 nan 8.310 nan 0.000 0.488 134 T N 2.032 116.471 114.554 -0.193 0.000 2.732 134 T HA -0.012 4.339 4.350 0.000 0.000 0.261 134 T C 1.890 176.512 174.700 -0.129 0.000 1.040 134 T CA 1.054 63.062 62.100 -0.153 0.000 1.145 134 T CB -0.392 68.412 68.868 -0.107 0.000 0.866 134 T HN 0.183 nan 8.240 nan 0.000 0.427 135 V N 1.352 121.194 119.914 -0.120 0.000 2.913 135 V HA 0.022 4.142 4.120 0.000 0.000 0.260 135 V C 1.776 177.821 176.094 -0.083 0.000 1.098 135 V CA 1.072 63.321 62.300 -0.086 0.000 1.121 135 V CB -0.665 31.115 31.823 -0.073 0.000 0.714 135 V HN 0.411 nan 8.190 nan 0.000 0.487 136 L N 0.088 121.229 121.223 -0.137 0.000 2.715 136 L HA 0.138 4.479 4.340 0.000 0.000 0.238 136 L C 0.348 177.128 176.870 -0.149 0.000 1.212 136 L CA 0.416 55.166 54.840 -0.150 0.000 1.017 136 L CB -0.158 41.759 42.059 -0.237 0.000 1.269 136 L HN 0.180 nan 8.230 nan 0.000 0.452 137 T N -1.944 112.565 114.554 -0.075 0.000 3.241 137 T HA 0.141 4.491 4.350 0.000 0.000 0.387 137 T C 0.602 175.310 174.700 0.013 0.000 1.451 137 T CA -0.071 62.056 62.100 0.045 0.000 1.363 137 T CB 1.426 70.282 68.868 -0.019 0.000 1.074 137 T HN 0.139 nan 8.240 nan 0.000 0.598 138 S N 1.838 117.518 115.700 -0.034 0.000 2.738 138 S HA 0.169 4.639 4.470 0.000 0.000 0.216 138 S C 1.738 176.300 174.600 -0.063 0.000 0.968 138 S CA -0.062 58.111 58.200 -0.046 0.000 0.879 138 S CB 0.063 63.232 63.200 -0.052 0.000 0.837 138 S HN 0.375 nan 8.310 nan 0.000 0.622 139 K N 0.214 120.527 120.400 -0.145 0.000 2.616 139 K HA 0.018 4.338 4.320 0.000 0.000 0.192 139 K C 0.271 176.739 176.600 -0.221 0.000 1.031 139 K CA 0.515 56.708 56.287 -0.158 0.000 1.004 139 K CB -0.237 32.197 32.500 -0.109 0.000 0.810 139 K HN 0.649 nan 8.250 nan 0.000 0.497 140 Y N -1.187 119.094 120.300 -0.031 0.000 2.442 140 Y HA 0.148 4.698 4.550 0.000 0.000 0.250 140 Y C 1.103 176.970 175.900 -0.055 0.000 1.113 140 Y CA -0.690 57.375 58.100 -0.059 0.000 1.273 140 Y CB 0.951 39.348 38.460 -0.105 0.000 1.138 140 Y HN -0.078 nan 8.280 nan 0.000 0.522 141 R N 0.000 120.550 120.500 0.084 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.122 56.100 0.036 0.000 0.921 141 R CB 0.000 30.310 30.300 0.017 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535