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 2whs_1_B DATA FIRST_RESID -7 DATA SEQUENCE LVPRGSHMVS VIAKQMTYKV YMSGTVNGHY FEVEGDGKGK PYEGEQTVKL DATA SEQUENCE TVTKGGPLPF AWDILSPQLX XXSIPFTKYP EDIPDYFKQS FPEGYTWERS DATA SEQUENCE MNFEDGAVCT VSNDSSIQGN CFIYNVKISG ENFPPNGPVM QKKTQGWEPS DATA SEQUENCE TERLFARDGM LIGNDYMALK LEGGGHYLCE FKSTYKAKKP VRMPGRHEID DATA SEQUENCE RKLDVTSHNR DYTSVEQCEI AIARHSLLG 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 -7 L HA 0.000 nan 4.340 nan 0.000 0.249 -7 L C 0.000 176.872 176.870 0.004 0.000 1.165 -7 L CA 0.000 54.842 54.840 0.003 0.000 0.813 -7 L CB 0.000 42.061 42.059 0.004 0.000 0.961 -6 V N 0.409 120.325 119.914 0.004 0.000 3.007 -6 V HA 0.967 5.088 4.120 0.001 0.000 0.311 -6 V C -2.467 173.630 176.094 0.006 0.000 1.120 -6 V CA -1.290 61.013 62.300 0.004 0.000 0.980 -6 V CB 1.753 33.578 31.823 0.004 0.000 1.033 -6 V HN 0.765 nan 8.190 nan 0.000 0.429 -5 P HA 0.540 nan 4.420 nan 0.000 0.279 -5 P C -1.027 176.278 177.300 0.008 0.000 1.239 -5 P CA -0.320 62.785 63.100 0.008 0.000 0.789 -5 P CB 0.697 32.403 31.700 0.009 0.000 0.933 -4 R N 1.020 121.525 120.500 0.009 0.000 2.631 -4 R HA 0.586 4.927 4.340 0.001 0.000 0.289 -4 R C -0.645 175.662 176.300 0.012 0.000 1.303 -4 R CA -0.641 55.465 56.100 0.009 0.000 0.989 -4 R CB 0.514 30.819 30.300 0.007 0.000 1.208 -4 R HN 0.721 nan 8.270 nan 0.000 0.461 -3 G N 1.668 110.477 108.800 0.015 0.000 3.238 -3 G HA2 -0.105 3.856 3.960 0.001 0.000 0.684 -3 G HA3 -0.105 3.856 3.960 0.001 0.000 0.684 -3 G C -1.083 173.835 174.900 0.030 0.000 1.156 -3 G CA -0.506 44.607 45.100 0.022 0.000 1.048 -3 G HN 0.562 nan 8.290 nan 0.000 0.462 -2 S N 0.733 116.456 115.700 0.038 0.000 2.526 -2 S HA 0.586 5.056 4.470 0.001 0.000 0.293 -2 S C -0.423 174.230 174.600 0.089 0.000 1.092 -2 S CA -0.747 57.483 58.200 0.051 0.000 0.980 -2 S CB 1.664 64.878 63.200 0.024 0.000 1.048 -2 S HN 1.010 nan 8.310 nan 0.000 0.483 -1 H N 3.312 122.382 119.070 -0.001 0.000 2.934 -1 H HA 0.360 4.917 4.556 0.001 0.000 0.273 -1 H C -0.431 174.896 175.328 -0.002 0.000 1.121 -1 H CA -0.212 55.835 56.048 -0.002 0.000 1.451 -1 H CB 0.032 29.793 29.762 -0.002 0.000 1.469 -1 H HN 0.297 nan 8.280 nan 0.000 0.476 0 M N 6.091 125.554 119.600 -0.229 0.000 2.233 0 M HA 0.297 4.778 4.480 0.001 0.000 0.355 0 M C -0.519 175.581 176.300 -0.333 0.000 1.191 0 M CA -0.793 54.376 55.300 -0.218 0.000 1.101 0 M CB 1.157 33.700 32.600 -0.094 0.000 1.592 0 M HN 0.491 nan 8.290 nan 0.000 0.461 1 V N 0.333 120.101 119.914 -0.243 0.000 3.114 1 V HA 0.792 4.912 4.120 0.001 0.000 0.308 1 V C -0.194 175.845 176.094 -0.091 0.000 1.168 1 V CA -1.071 61.118 62.300 -0.186 0.000 1.015 1 V CB 1.625 33.325 31.823 -0.205 0.000 1.050 1 V HN 0.896 nan 8.190 nan 0.000 0.433 2 S N 1.019 116.687 115.700 -0.054 0.000 2.584 2 S HA 0.481 4.952 4.470 0.001 0.000 0.273 2 S C 1.009 175.603 174.600 -0.010 0.000 1.311 2 S CA -0.121 58.072 58.200 -0.012 0.000 1.034 2 S CB 1.452 64.664 63.200 0.021 0.000 0.939 2 S HN 1.029 nan 8.310 nan 0.000 0.513 3 V N 1.727 121.646 119.914 0.008 0.000 2.332 3 V HA -0.103 4.018 4.120 0.001 0.000 0.248 3 V C 0.861 176.921 176.094 -0.057 0.000 1.055 3 V CA 1.486 63.782 62.300 -0.007 0.000 1.038 3 V CB -0.750 31.102 31.823 0.049 0.000 0.651 3 V HN 0.772 nan 8.190 nan 0.000 0.450 4 I N 0.387 120.961 120.570 0.006 0.000 2.354 4 I HA 0.540 4.710 4.170 0.001 0.000 0.286 4 I C 0.237 176.426 176.117 0.119 0.000 1.007 4 I CA -0.337 60.948 61.300 -0.026 0.000 1.167 4 I CB 1.247 39.238 38.000 -0.015 0.000 1.320 4 I HN 0.141 nan 8.210 nan 0.000 0.458 5 A N 5.845 128.695 122.820 0.049 0.000 2.257 5 A HA 0.395 4.716 4.320 0.001 0.000 0.289 5 A C 1.043 178.761 177.584 0.223 0.000 1.095 5 A CA -0.424 51.682 52.037 0.115 0.000 0.836 5 A CB 0.554 19.576 19.000 0.037 0.000 1.111 5 A HN 0.784 nan 8.150 nan 0.000 0.497 6 K N -0.943 119.583 120.400 0.210 0.000 2.280 6 K HA -0.101 4.220 4.320 0.001 0.000 0.202 6 K C 0.291 177.005 176.600 0.191 0.000 1.047 6 K CA 1.336 57.771 56.287 0.247 0.000 0.942 6 K CB 0.040 32.624 32.500 0.140 0.000 0.739 6 K HN 0.593 nan 8.250 nan 0.000 0.457 7 Q N 0.267 120.154 119.800 0.144 0.000 2.274 7 Q HA 0.330 4.671 4.340 0.001 0.000 0.268 7 Q C -1.378 174.704 176.000 0.137 0.000 1.015 7 Q CA -0.269 55.625 55.803 0.153 0.000 0.775 7 Q CB 1.182 29.990 28.738 0.117 0.000 1.256 7 Q HN -0.123 nan 8.270 nan 0.000 0.442 8 M N 1.608 121.345 119.600 0.229 0.000 2.593 8 M HA 0.569 5.050 4.480 0.001 0.000 0.290 8 M C -0.391 176.130 176.300 0.369 0.000 1.244 8 M CA -0.608 54.827 55.300 0.225 0.000 0.857 8 M CB 2.030 34.748 32.600 0.197 0.000 1.738 8 M HN 0.837 nan 8.290 nan 0.000 0.461 9 T N -1.100 113.618 114.554 0.272 0.000 2.927 9 T HA 0.908 5.259 4.350 0.001 0.000 0.286 9 T C -0.947 173.991 174.700 0.397 0.000 1.040 9 T CA -0.532 61.711 62.100 0.239 0.000 1.010 9 T CB 2.108 71.013 68.868 0.062 0.000 1.177 9 T HN 0.697 nan 8.240 nan 0.000 0.546 10 Y N -1.908 118.465 120.300 0.123 0.000 2.670 10 Y HA 0.858 5.409 4.550 0.001 0.000 0.334 10 Y C -1.319 174.561 175.900 -0.033 0.000 1.185 10 Y CA -1.496 56.636 58.100 0.054 0.000 1.053 10 Y CB 1.387 39.905 38.460 0.096 0.000 1.298 10 Y HN 0.794 nan 8.280 nan 0.000 0.459 11 K N 1.303 121.761 120.400 0.096 0.000 2.397 11 K HA 0.700 5.021 4.320 0.001 0.000 0.253 11 K C -2.244 174.351 176.600 -0.008 0.000 0.932 11 K CA -0.851 55.389 56.287 -0.079 0.000 0.795 11 K CB 2.168 34.580 32.500 -0.146 0.000 1.159 11 K HN 0.806 nan 8.250 nan 0.000 0.424 12 V N 5.839 125.734 119.914 -0.032 0.000 2.604 12 V HA 0.573 4.694 4.120 0.001 0.000 0.305 12 V C -1.737 174.240 176.094 -0.194 0.000 1.043 12 V CA -0.530 61.825 62.300 0.093 0.000 0.888 12 V CB 1.126 33.201 31.823 0.421 0.000 0.995 12 V HN 0.763 nan 8.190 nan 0.000 0.429 13 Y N 6.711 127.119 120.300 0.180 0.000 2.328 13 Y HA 0.621 5.172 4.550 0.001 0.000 0.336 13 Y C 0.179 176.138 175.900 0.097 0.000 0.960 13 Y CA -0.502 57.670 58.100 0.119 0.000 1.134 13 Y CB 1.920 40.429 38.460 0.082 0.000 1.166 13 Y HN 0.629 nan 8.280 nan 0.000 0.464 14 M N 4.079 123.806 119.600 0.211 0.000 2.465 14 M HA 0.724 5.205 4.480 0.001 0.000 0.316 14 M C -1.116 175.179 176.300 -0.009 0.000 1.121 14 M CA -0.332 55.037 55.300 0.115 0.000 0.934 14 M CB 1.630 34.323 32.600 0.155 0.000 1.692 14 M HN 0.672 nan 8.290 nan 0.000 0.444 15 S N 2.825 118.438 115.700 -0.144 0.000 2.588 15 S HA 1.051 5.522 4.470 0.001 0.000 0.275 15 S C -0.647 173.621 174.600 -0.554 0.000 1.130 15 S CA -0.041 57.921 58.200 -0.397 0.000 0.855 15 S CB 2.138 65.235 63.200 -0.173 0.000 1.116 15 S HN 1.299 nan 8.310 nan 0.000 0.472 16 G N 0.268 108.478 108.800 -0.983 0.000 2.317 16 G HA2 0.491 4.451 3.960 0.001 0.000 0.293 16 G HA3 0.491 4.451 3.960 0.001 0.000 0.293 16 G C -1.576 173.020 174.900 -0.505 0.000 1.287 16 G CA -0.445 44.314 45.100 -0.569 0.000 0.850 16 G HN 0.963 nan 8.290 nan 0.000 0.515 17 T N 0.029 114.571 114.554 -0.019 0.000 2.841 17 T HA 0.614 4.965 4.350 0.001 0.000 0.285 17 T C -0.867 173.956 174.700 0.206 0.000 0.991 17 T CA -0.380 61.828 62.100 0.180 0.000 0.966 17 T CB 1.797 70.765 68.868 0.166 0.000 0.962 17 T HN 0.779 nan 8.240 nan 0.000 0.438 18 V N 4.253 124.297 119.914 0.217 0.000 2.409 18 V HA 0.362 4.482 4.120 0.001 0.000 0.290 18 V C -0.033 176.100 176.094 0.066 0.000 1.017 18 V CA -1.046 61.240 62.300 -0.023 0.000 0.841 18 V CB 1.149 32.533 31.823 -0.732 0.000 1.003 18 V HN 0.989 nan 8.190 nan 0.000 0.426 19 N N 4.122 122.898 118.700 0.126 0.000 2.716 19 N HA -0.213 4.528 4.740 0.001 0.000 0.250 19 N C 1.209 176.810 175.510 0.153 0.000 1.033 19 N CA 1.790 54.922 53.050 0.136 0.000 0.727 19 N CB -1.024 37.540 38.487 0.128 0.000 0.950 19 N HN 1.485 nan 8.380 nan 0.000 0.541 20 G N -1.619 107.276 108.800 0.159 0.000 2.179 20 G HA2 -0.380 3.580 3.960 0.001 0.000 0.260 20 G HA3 -0.380 3.580 3.960 0.001 0.000 0.260 20 G C -0.101 174.939 174.900 0.234 0.000 0.977 20 G CA 0.668 45.865 45.100 0.163 0.000 0.641 20 G HN 0.893 nan 8.290 nan 0.000 0.533 21 H N -0.371 118.821 119.070 0.204 0.000 2.652 21 H HA 0.574 5.131 4.556 0.002 0.000 0.298 21 H C -0.193 175.367 175.328 0.386 0.000 1.076 21 H CA -0.835 55.379 56.048 0.276 0.000 1.360 21 H CB 0.224 30.165 29.762 0.298 0.000 1.421 21 H HN 0.263 nan 8.280 nan 0.000 0.464 22 Y N 7.296 127.483 120.300 -0.187 0.000 2.304 22 Y HA 0.339 4.889 4.550 0.001 0.000 0.328 22 Y C -1.277 174.578 175.900 -0.075 0.000 1.123 22 Y CA -0.624 57.412 58.100 -0.107 0.000 1.218 22 Y CB 0.182 38.569 38.460 -0.123 0.000 1.207 22 Y HN 0.608 nan 8.280 nan 0.000 0.495 23 F N 1.622 121.105 119.950 -0.777 0.000 2.685 23 F HA 0.758 5.286 4.527 0.002 0.000 0.315 23 F C -1.695 173.763 175.800 -0.570 0.000 1.126 23 F CA -1.247 56.485 58.000 -0.447 0.000 0.950 23 F CB 1.584 40.581 39.000 -0.005 0.000 1.360 23 F HN 0.375 nan 8.300 nan 0.000 0.469 24 E N 0.973 121.080 120.200 -0.156 0.000 2.314 24 E HA 0.675 5.026 4.350 0.001 0.000 0.272 24 E C -1.768 174.953 176.600 0.202 0.000 0.884 24 E CA -1.145 55.206 56.400 -0.083 0.000 0.753 24 E CB 3.268 32.950 29.700 -0.031 0.000 1.213 24 E HN 0.532 nan 8.360 nan 0.000 0.432 25 V N 2.196 122.246 119.914 0.227 0.000 2.656 25 V HA 0.354 4.475 4.120 0.001 0.000 0.307 25 V C -0.619 175.606 176.094 0.218 0.000 1.051 25 V CA -0.672 61.796 62.300 0.280 0.000 0.893 25 V CB 2.060 34.098 31.823 0.358 0.000 0.999 25 V HN 0.638 nan 8.190 nan 0.000 0.426 26 E N 1.648 121.958 120.200 0.184 0.000 2.222 26 E HA 0.710 5.061 4.350 0.001 0.000 0.267 26 E C -0.376 176.266 176.600 0.069 0.000 0.884 26 E CA -0.492 55.965 56.400 0.095 0.000 0.764 26 E CB 2.416 32.170 29.700 0.090 0.000 1.169 26 E HN 0.878 nan 8.360 nan 0.000 0.413 27 G N 2.174 110.976 108.800 0.003 0.000 2.571 27 G HA2 0.397 4.358 3.960 0.001 0.000 0.304 27 G HA3 0.397 4.358 3.960 0.001 0.000 0.304 27 G C -1.241 173.594 174.900 -0.108 0.000 1.314 27 G CA -0.544 44.558 45.100 0.002 0.000 0.975 27 G HN 0.369 nan 8.290 nan 0.000 0.485 28 D N 0.335 120.648 120.400 -0.144 0.000 2.344 28 D HA 0.566 5.207 4.640 0.001 0.000 0.239 28 D C 0.403 176.468 176.300 -0.390 0.000 1.064 28 D CA 0.034 53.892 54.000 -0.236 0.000 0.829 28 D CB 1.904 42.616 40.800 -0.146 0.000 1.129 28 D HN 0.572 nan 8.370 nan 0.000 0.506 29 G N 0.961 109.279 108.800 -0.804 0.000 2.568 29 G HA2 0.770 4.731 3.960 0.001 0.000 0.313 29 G HA3 0.770 4.731 3.960 0.001 0.000 0.313 29 G C -0.808 173.736 174.900 -0.593 0.000 1.227 29 G CA -0.786 43.690 45.100 -1.040 0.000 0.979 29 G HN 0.426 nan 8.290 nan 0.000 0.486 30 K N -1.309 118.904 120.400 -0.312 0.000 2.575 30 K HA 0.820 5.141 4.320 0.001 0.000 0.279 30 K C -0.581 176.022 176.600 0.005 0.000 0.969 30 K CA -0.793 55.469 56.287 -0.040 0.000 0.868 30 K CB 1.943 34.442 32.500 -0.000 0.000 1.457 30 K HN 1.406 nan 8.250 nan 0.000 0.426 31 G N 0.781 109.731 108.800 0.250 0.000 2.342 31 G HA2 0.342 4.303 3.960 0.001 0.000 0.297 31 G HA3 0.342 4.303 3.960 0.001 0.000 0.297 31 G C -1.957 173.272 174.900 0.547 0.000 1.313 31 G CA -1.075 44.233 45.100 0.347 0.000 0.830 31 G HN 0.388 nan 8.290 nan 0.000 0.506 32 K N 1.273 121.948 120.400 0.458 0.000 2.521 32 K HA 0.367 4.688 4.320 0.001 0.000 0.248 32 K C -2.048 174.696 176.600 0.240 0.000 0.978 32 K CA -1.698 54.770 56.287 0.302 0.000 0.947 32 K CB 3.001 35.631 32.500 0.217 0.000 1.165 32 K HN 0.074 nan 8.250 nan 0.000 0.445 33 P HA -0.128 nan 4.420 nan 0.000 0.222 33 P C 0.224 177.322 177.300 -0.337 0.000 1.147 33 P CA 1.041 63.908 63.100 -0.389 0.000 0.790 33 P CB 0.115 31.339 31.700 -0.793 0.000 0.780 34 Y N -0.678 119.649 120.300 0.046 0.000 2.523 34 Y HA 0.049 4.600 4.550 0.001 0.000 0.279 34 Y C 2.114 178.059 175.900 0.074 0.000 1.139 34 Y CA 0.535 58.672 58.100 0.061 0.000 1.296 34 Y CB -0.359 38.129 38.460 0.047 0.000 1.045 34 Y HN -0.074 nan 8.280 nan 0.000 0.538 35 E N -0.670 119.643 120.200 0.188 0.000 2.415 35 E HA 0.147 4.497 4.350 0.001 0.000 0.197 35 E C 1.757 178.426 176.600 0.115 0.000 1.007 35 E CA 0.726 57.212 56.400 0.144 0.000 0.890 35 E CB 0.032 29.817 29.700 0.141 0.000 0.891 35 E HN 0.377 nan 8.360 nan 0.000 0.496 36 G N 2.041 110.915 108.800 0.124 0.000 2.147 36 G HA2 -0.294 3.667 3.960 0.001 0.000 0.244 36 G HA3 -0.294 3.667 3.960 0.001 0.000 0.244 36 G C -0.180 174.795 174.900 0.126 0.000 1.005 36 G CA 0.473 45.640 45.100 0.112 0.000 0.713 36 G HN 0.282 nan 8.290 nan 0.000 0.515 37 E N 0.014 120.315 120.200 0.167 0.000 2.199 37 E HA 0.632 4.983 4.350 0.001 0.000 0.269 37 E C 0.240 176.930 176.600 0.150 0.000 0.899 37 E CA -0.628 55.849 56.400 0.130 0.000 0.772 37 E CB 1.190 30.958 29.700 0.114 0.000 1.155 37 E HN 0.650 nan 8.360 nan 0.000 0.408 38 Q N 0.650 120.480 119.800 0.051 0.000 2.534 38 Q HA 0.649 4.990 4.340 0.001 0.000 0.290 38 Q C -1.245 174.744 176.000 -0.017 0.000 0.991 38 Q CA -1.015 54.757 55.803 -0.053 0.000 0.783 38 Q CB 2.300 30.850 28.738 -0.314 0.000 1.470 38 Q HN 0.409 nan 8.270 nan 0.000 0.406 39 T N -0.247 114.287 114.554 -0.033 0.000 2.903 39 T HA 0.673 5.024 4.350 0.001 0.000 0.299 39 T C -1.937 172.732 174.700 -0.052 0.000 1.093 39 T CA -0.568 61.525 62.100 -0.012 0.000 1.002 39 T CB 2.104 70.966 68.868 -0.009 0.000 1.127 39 T HN 0.597 nan 8.240 nan 0.000 0.488 40 V N 3.778 123.684 119.914 -0.014 0.000 2.808 40 V HA 0.669 4.790 4.120 0.001 0.000 0.308 40 V C -1.495 174.590 176.094 -0.014 0.000 1.099 40 V CA -0.756 61.510 62.300 -0.057 0.000 0.920 40 V CB 2.097 33.970 31.823 0.083 0.000 1.014 40 V HN 0.958 nan 8.190 nan 0.000 0.425 41 K N 6.801 127.170 120.400 -0.052 0.000 2.235 41 K HA 0.665 4.986 4.320 0.001 0.000 0.266 41 K C -1.460 175.145 176.600 0.009 0.000 0.980 41 K CA -0.707 55.564 56.287 -0.026 0.000 0.849 41 K CB 1.675 34.146 32.500 -0.048 0.000 1.098 41 K HN 0.343 nan 8.250 nan 0.000 0.445 42 L N 1.828 123.074 121.223 0.039 0.000 2.333 42 L HA 0.545 4.886 4.340 0.001 0.000 0.269 42 L C 0.040 176.949 176.870 0.066 0.000 1.010 42 L CA -0.545 54.364 54.840 0.114 0.000 0.818 42 L CB 1.688 43.925 42.059 0.297 0.000 1.306 42 L HN 0.623 nan 8.230 nan 0.000 0.430 43 T N 0.915 115.540 114.554 0.118 0.000 2.881 43 T HA 0.450 4.801 4.350 0.001 0.000 0.290 43 T C -0.322 174.486 174.700 0.180 0.000 1.000 43 T CA -0.426 61.736 62.100 0.103 0.000 0.978 43 T CB 2.196 71.107 68.868 0.072 0.000 0.997 43 T HN 0.181 nan 8.240 nan 0.000 0.443 44 V N 4.290 124.316 119.914 0.188 0.000 2.439 44 V HA 0.159 4.280 4.120 0.001 0.000 0.271 44 V C 1.735 177.930 176.094 0.169 0.000 1.040 44 V CA 0.371 62.809 62.300 0.229 0.000 1.002 44 V CB 0.496 32.453 31.823 0.225 0.000 1.000 44 V HN 1.188 nan 8.190 nan 0.000 0.477 45 T N 1.957 116.615 114.554 0.173 0.000 3.039 45 T HA 0.238 4.589 4.350 0.001 0.000 0.250 45 T C 0.599 175.378 174.700 0.132 0.000 1.052 45 T CA 0.189 62.371 62.100 0.138 0.000 1.125 45 T CB 0.365 69.316 68.868 0.137 0.000 0.908 45 T HN 0.475 nan 8.240 nan 0.000 0.473 46 K N -0.009 120.478 120.400 0.146 0.000 2.426 46 K HA 0.539 4.860 4.320 0.001 0.000 0.251 46 K C 0.308 177.012 176.600 0.172 0.000 0.941 46 K CA -0.457 55.916 56.287 0.144 0.000 0.808 46 K CB 1.962 34.551 32.500 0.148 0.000 1.265 46 K HN 0.185 nan 8.250 nan 0.000 0.432 47 G N 0.885 109.792 108.800 0.179 0.000 2.179 47 G HA2 -0.233 3.728 3.960 0.001 0.000 0.257 47 G HA3 -0.233 3.728 3.960 0.001 0.000 0.257 47 G C 0.250 175.374 174.900 0.374 0.000 1.010 47 G CA 0.172 45.418 45.100 0.243 0.000 0.736 47 G HN 0.791 nan 8.290 nan 0.000 0.513 48 G N -0.047 108.884 108.800 0.219 0.000 2.437 48 G HA2 0.753 4.714 3.960 0.001 0.000 0.319 48 G HA3 0.753 4.714 3.960 0.001 0.000 0.319 48 G C -1.156 173.802 174.900 0.098 0.000 1.158 48 G CA -0.591 44.594 45.100 0.141 0.000 0.899 48 G HN 0.318 nan 8.290 nan 0.000 0.502 49 P HA 0.206 nan 4.420 nan 0.000 0.272 49 P C -0.219 177.010 177.300 -0.118 0.000 1.223 49 P CA -0.322 62.766 63.100 -0.019 0.000 0.784 49 P CB 1.107 32.789 31.700 -0.031 0.000 0.923 50 L N 3.829 124.905 121.223 -0.245 0.000 2.380 50 L HA 0.181 4.522 4.340 0.001 0.000 0.273 50 L C -1.110 175.405 176.870 -0.591 0.000 1.138 50 L CA -1.424 53.062 54.840 -0.590 0.000 0.832 50 L CB 0.539 41.985 42.059 -1.022 0.000 1.124 50 L HN 0.337 nan 8.230 nan 0.000 0.454 51 P HA 0.080 nan 4.420 nan 0.000 0.256 51 P C -0.764 176.414 177.300 -0.202 0.000 1.384 51 P CA 0.209 63.114 63.100 -0.325 0.000 0.879 51 P CB -0.151 31.391 31.700 -0.263 0.000 1.403 52 F N -2.432 117.342 119.950 -0.295 0.000 2.664 52 F HA 0.799 5.327 4.527 0.001 0.000 0.317 52 F C -0.667 174.933 175.800 -0.333 0.000 1.108 52 F CA -2.366 55.432 58.000 -0.336 0.000 0.957 52 F CB 0.359 39.110 39.000 -0.415 0.000 1.365 52 F HN -0.200 nan 8.300 nan 0.000 0.475 53 A N 2.723 125.489 122.820 -0.091 0.000 2.545 53 A HA 0.002 4.322 4.320 0.001 0.000 0.253 53 A C 0.882 178.415 177.584 -0.084 0.000 1.074 53 A CA -0.089 51.847 52.037 -0.169 0.000 0.760 53 A CB -0.505 18.393 19.000 -0.169 0.000 1.005 53 A HN 1.055 nan 8.150 nan 0.000 0.506 54 W N 2.811 123.873 121.300 -0.398 0.000 2.325 54 W HA -0.212 4.448 4.660 0.001 0.000 0.299 54 W C 0.457 176.980 176.519 0.006 0.000 1.215 54 W CA 2.239 59.435 57.345 -0.248 0.000 1.244 54 W CB -0.125 29.110 29.460 -0.375 0.000 1.140 54 W HN 0.840 nan 8.180 nan 0.000 0.523 55 D N 0.956 121.404 120.400 0.079 0.000 2.228 55 D HA -0.224 4.417 4.640 0.001 0.000 0.203 55 D C 1.961 178.498 176.300 0.395 0.000 0.988 55 D CA 2.059 56.186 54.000 0.211 0.000 0.864 55 D CB -0.645 40.110 40.800 -0.076 0.000 0.928 55 D HN 0.523 nan 8.370 nan 0.000 0.469 56 I N -2.479 118.225 120.570 0.223 0.000 2.830 56 I HA -0.091 4.080 4.170 0.001 0.000 0.263 56 I C 1.836 178.067 176.117 0.190 0.000 1.230 56 I CA 0.788 62.307 61.300 0.365 0.000 1.480 56 I CB -0.177 37.942 38.000 0.198 0.000 1.095 56 I HN -0.099 nan 8.210 nan 0.000 0.455 57 L N 0.998 122.177 121.223 -0.074 0.000 2.298 57 L HA 0.016 4.357 4.340 0.001 0.000 0.209 57 L C 2.906 179.704 176.870 -0.120 0.000 1.084 57 L CA 0.966 55.681 54.840 -0.207 0.000 0.816 57 L CB -0.489 41.177 42.059 -0.655 0.000 0.967 57 L HN 0.407 nan 8.230 nan 0.000 0.460 58 S N 0.746 116.409 115.700 -0.061 0.000 2.383 58 S HA -0.084 4.387 4.470 0.001 0.000 0.229 58 S C -0.656 174.032 174.600 0.145 0.000 1.030 58 S CA 0.930 59.236 58.200 0.176 0.000 1.002 58 S CB -1.749 61.711 63.200 0.434 0.000 0.829 58 S HN 0.238 nan 8.310 nan 0.000 0.467 59 P HA 0.107 nan 4.420 nan 0.000 0.242 59 P C 0.841 178.155 177.300 0.024 0.000 1.197 59 P CA 0.589 63.679 63.100 -0.017 0.000 0.765 59 P CB -0.035 31.616 31.700 -0.082 0.000 0.936 60 Q N -1.175 118.682 119.800 0.096 0.000 2.384 60 Q HA 0.193 4.534 4.340 0.001 0.000 0.207 60 Q C 0.955 177.068 176.000 0.189 0.000 0.904 60 Q CA 0.270 56.202 55.803 0.215 0.000 0.933 60 Q CB 0.001 28.859 28.738 0.200 0.000 1.077 60 Q HN 0.335 nan 8.270 nan 0.000 0.522 66 I N 1.295 121.659 120.570 -0.344 0.000 2.493 66 I HA 0.028 4.199 4.170 0.001 0.000 0.254 66 I C -1.056 174.858 176.117 -0.338 0.000 1.160 66 I CA 0.438 61.427 61.300 -0.518 0.000 1.445 66 I CB -1.729 35.542 38.000 -1.214 0.000 1.086 66 I HN 0.363 nan 8.210 nan 0.000 0.433 67 P HA -0.140 nan 4.420 nan 0.000 0.226 67 P C 1.150 178.261 177.300 -0.315 0.000 1.146 67 P CA 1.257 64.227 63.100 -0.218 0.000 0.773 67 P CB -0.233 31.096 31.700 -0.618 0.000 0.772 68 F N -1.436 118.398 119.950 -0.193 0.000 2.731 68 F HA 0.082 4.610 4.527 0.001 0.000 0.304 68 F C 0.905 176.665 175.800 -0.066 0.000 1.133 68 F CA 0.335 58.275 58.000 -0.100 0.000 1.380 68 F CB -0.932 38.037 39.000 -0.053 0.000 1.079 68 F HN -0.282 nan 8.300 nan 0.000 0.550 69 T N 0.951 115.539 114.554 0.056 0.000 2.780 69 T HA 0.092 4.442 4.350 0.001 0.000 0.294 69 T C 0.140 174.911 174.700 0.118 0.000 0.949 69 T CA -0.694 61.444 62.100 0.064 0.000 1.074 69 T CB 0.926 69.843 68.868 0.082 0.000 0.910 69 T HN 0.067 nan 8.240 nan 0.000 0.501 70 K N 3.481 123.911 120.400 0.050 0.000 2.378 70 K HA 0.148 4.468 4.320 0.001 0.000 0.288 70 K C -1.204 175.411 176.600 0.026 0.000 1.057 70 K CA -0.197 56.136 56.287 0.076 0.000 0.971 70 K CB 0.176 32.706 32.500 0.051 0.000 0.975 70 K HN 0.502 nan 8.250 nan 0.000 0.475 71 Y N 4.825 125.145 120.300 0.032 0.000 2.361 71 Y HA 0.316 4.867 4.550 0.002 0.000 0.332 71 Y C -1.738 174.170 175.900 0.012 0.000 1.101 71 Y CA -2.197 55.905 58.100 0.003 0.000 1.137 71 Y CB 1.164 39.623 38.460 -0.003 0.000 1.207 71 Y HN 0.667 nan 8.280 nan 0.000 0.463 72 P HA 0.145 nan 4.420 nan 0.000 0.274 72 P C -0.091 177.291 177.300 0.138 0.000 1.237 72 P CA -0.260 62.895 63.100 0.092 0.000 0.793 72 P CB 0.905 32.631 31.700 0.043 0.000 0.977 73 E N 0.587 120.861 120.200 0.123 0.000 2.338 73 E HA -0.147 4.204 4.350 0.001 0.000 0.197 73 E C 0.815 177.468 176.600 0.088 0.000 1.007 73 E CA 0.979 57.437 56.400 0.097 0.000 0.849 73 E CB -0.068 29.675 29.700 0.072 0.000 0.774 73 E HN 0.597 nan 8.360 nan 0.000 0.506 74 D N 0.338 120.809 120.400 0.119 0.000 2.339 74 D HA -0.028 4.613 4.640 0.001 0.000 0.217 74 D C 0.587 176.943 176.300 0.094 0.000 1.050 74 D CA 0.101 54.164 54.000 0.106 0.000 0.856 74 D CB 0.192 41.066 40.800 0.123 0.000 0.922 74 D HN 0.130 nan 8.370 nan 0.000 0.518 75 I N 1.734 122.358 120.570 0.089 0.000 2.354 75 I HA 0.244 4.415 4.170 0.001 0.000 0.286 75 I C -2.435 173.678 176.117 -0.008 0.000 1.007 75 I CA -2.377 58.940 61.300 0.028 0.000 1.167 75 I CB 1.825 39.816 38.000 -0.015 0.000 1.320 75 I HN -0.392 nan 8.210 nan 0.000 0.458 76 P HA -0.069 nan 4.420 nan 0.000 0.264 76 P C -0.558 176.526 177.300 -0.359 0.000 1.193 76 P CA -0.014 63.000 63.100 -0.143 0.000 0.763 76 P CB 0.405 32.046 31.700 -0.099 0.000 0.810 77 D N 2.867 122.993 120.400 -0.456 0.000 2.435 77 D HA -0.025 4.615 4.640 0.001 0.000 0.230 77 D C 0.886 176.866 176.300 -0.534 0.000 1.215 77 D CA -0.275 53.215 54.000 -0.851 0.000 0.947 77 D CB -0.243 40.220 40.800 -0.562 0.000 1.048 77 D HN 0.344 nan 8.370 nan 0.000 0.512 78 Y N 3.597 123.442 120.300 -0.758 0.000 2.139 78 Y HA -0.334 4.217 4.550 0.002 0.000 0.282 78 Y C 1.097 176.597 175.900 -0.666 0.000 1.179 78 Y CA 1.906 59.563 58.100 -0.737 0.000 1.161 78 Y CB -0.110 37.752 38.460 -0.997 0.000 0.970 78 Y HN 0.348 nan 8.280 nan 0.000 0.511 79 F N -0.305 119.547 119.950 -0.164 0.000 2.149 79 F HA -0.030 4.498 4.527 0.001 0.000 0.294 79 F C 2.281 178.129 175.800 0.081 0.000 1.095 79 F CA 1.340 59.250 58.000 -0.151 0.000 1.276 79 F CB -0.793 38.079 39.000 -0.214 0.000 1.023 79 F HN -0.209 nan 8.300 nan 0.000 0.480 80 K N 0.212 120.718 120.400 0.177 0.000 2.057 80 K HA -0.194 4.127 4.320 0.001 0.000 0.207 80 K C 2.018 178.743 176.600 0.210 0.000 1.049 80 K CA 1.436 57.861 56.287 0.231 0.000 0.931 80 K CB -0.370 32.172 32.500 0.070 0.000 0.714 80 K HN 0.359 nan 8.250 nan 0.000 0.440 81 Q N 0.300 120.104 119.800 0.006 0.000 2.226 81 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 81 Q C 2.103 178.059 176.000 -0.073 0.000 0.975 81 Q CA 1.655 57.427 55.803 -0.052 0.000 0.866 81 Q CB -0.063 28.573 28.738 -0.170 0.000 0.915 81 Q HN 0.354 nan 8.270 nan 0.000 0.440 82 S N -0.468 115.149 115.700 -0.139 0.000 2.474 82 S HA -0.053 4.418 4.470 0.001 0.000 0.235 82 S C 0.442 174.871 174.600 -0.285 0.000 0.997 82 S CA 0.042 58.082 58.200 -0.267 0.000 0.949 82 S CB -0.172 62.827 63.200 -0.335 0.000 0.766 82 S HN 0.101 nan 8.310 nan 0.000 0.517 83 F N 2.532 122.540 119.950 0.095 0.000 2.382 83 F HA 0.406 4.934 4.527 0.001 0.000 0.331 83 F C -1.075 174.752 175.800 0.045 0.000 1.121 83 F CA -2.240 55.822 58.000 0.104 0.000 1.183 83 F CB 0.621 39.722 39.000 0.170 0.000 1.207 83 F HN -0.064 nan 8.300 nan 0.000 0.555 84 P HA -0.036 nan 4.420 nan 0.000 0.236 84 P C 0.675 178.092 177.300 0.194 0.000 1.177 84 P CA 0.914 64.189 63.100 0.293 0.000 0.773 84 P CB 0.233 32.023 31.700 0.150 0.000 0.878 85 E N 0.373 120.589 120.200 0.027 0.000 2.051 85 E HA 0.119 4.470 4.350 0.001 0.000 0.192 85 E C 1.423 177.926 176.600 -0.161 0.000 0.991 85 E CA 1.600 57.972 56.400 -0.048 0.000 0.799 85 E CB -0.754 28.906 29.700 -0.068 0.000 0.748 85 E HN 0.333 nan 8.360 nan 0.000 0.449 86 G N -1.083 107.423 108.800 -0.491 0.000 2.500 86 G HA2 -0.062 3.899 3.960 0.001 0.000 0.209 86 G HA3 -0.062 3.899 3.960 0.001 0.000 0.209 86 G C -1.096 173.589 174.900 -0.357 0.000 1.283 86 G CA -0.474 44.136 45.100 -0.816 0.000 0.960 86 G HN 0.362 nan 8.290 nan 0.000 0.528 87 Y N -2.471 117.719 120.300 -0.184 0.000 2.689 87 Y HA 0.842 5.393 4.550 0.001 0.000 0.333 87 Y C 0.128 176.094 175.900 0.110 0.000 1.208 87 Y CA -0.408 57.698 58.100 0.009 0.000 1.055 87 Y CB 0.950 39.490 38.460 0.134 0.000 1.304 87 Y HN 1.496 nan 8.280 nan 0.000 0.455 88 T N -0.977 113.779 114.554 0.338 0.000 2.942 88 T HA 0.789 5.140 4.350 0.001 0.000 0.289 88 T C -1.183 173.797 174.700 0.468 0.000 1.044 88 T CA -0.618 61.612 62.100 0.217 0.000 1.023 88 T CB 2.187 71.097 68.868 0.069 0.000 1.123 88 T HN 1.272 nan 8.240 nan 0.000 0.512 89 W N -0.530 120.904 121.300 0.223 0.000 3.118 89 W HA 0.718 5.379 4.660 0.002 0.000 0.328 89 W C -1.441 175.058 176.519 -0.034 0.000 1.239 89 W CA -0.894 56.504 57.345 0.089 0.000 1.176 89 W CB 1.125 30.660 29.460 0.126 0.000 1.433 89 W HN 0.534 nan 8.180 nan 0.000 0.562 90 E N 2.222 122.555 120.200 0.222 0.000 2.238 90 E HA 0.512 4.863 4.350 0.001 0.000 0.267 90 E C -1.155 175.520 176.600 0.126 0.000 0.887 90 E CA -1.049 55.413 56.400 0.104 0.000 0.769 90 E CB 3.529 33.232 29.700 0.006 0.000 1.187 90 E HN 0.524 nan 8.360 nan 0.000 0.416 91 R N 0.801 121.373 120.500 0.121 0.000 2.651 91 R HA 0.456 4.796 4.340 0.001 0.000 0.278 91 R C -1.240 175.010 176.300 -0.084 0.000 1.010 91 R CA -0.391 55.701 56.100 -0.013 0.000 0.896 91 R CB 1.642 31.954 30.300 0.019 0.000 1.211 91 R HN 0.401 nan 8.270 nan 0.000 0.456 92 S N 4.069 119.677 115.700 -0.154 0.000 2.454 92 S HA 0.504 4.975 4.470 0.001 0.000 0.306 92 S C -0.484 173.950 174.600 -0.278 0.000 1.100 92 S CA -0.689 57.416 58.200 -0.158 0.000 1.087 92 S CB 1.349 64.483 63.200 -0.110 0.000 1.019 92 S HN 0.470 nan 8.310 nan 0.000 0.480 93 M N 3.794 123.212 119.600 -0.302 0.000 2.149 93 M HA 0.380 4.861 4.480 0.001 0.000 0.342 93 M C -0.637 175.477 176.300 -0.309 0.000 1.068 93 M CA -0.415 54.611 55.300 -0.457 0.000 0.991 93 M CB 0.898 33.154 32.600 -0.573 0.000 1.596 93 M HN 0.446 nan 8.290 nan 0.000 0.439 94 N N 4.428 122.951 118.700 -0.296 0.000 2.564 94 N HA 0.411 5.152 4.740 0.001 0.000 0.248 94 N C -1.358 174.061 175.510 -0.151 0.000 0.986 94 N CA -0.126 52.847 53.050 -0.128 0.000 0.921 94 N CB 1.088 39.544 38.487 -0.053 0.000 1.136 94 N HN 0.420 nan 8.380 nan 0.000 0.509 95 F N 0.759 120.690 119.950 -0.032 0.000 2.370 95 F HA 0.142 4.670 4.527 0.001 0.000 0.324 95 F C 2.139 177.915 175.800 -0.040 0.000 1.116 95 F CA -0.757 57.193 58.000 -0.084 0.000 1.123 95 F CB 1.101 40.040 39.000 -0.102 0.000 1.238 95 F HN 0.432 nan 8.300 nan 0.000 0.536 96 E N -0.358 119.927 120.200 0.141 0.000 2.268 96 E HA -0.193 4.158 4.350 0.001 0.000 0.195 96 E C 0.461 177.179 176.600 0.197 0.000 0.995 96 E CA 1.345 57.833 56.400 0.147 0.000 0.836 96 E CB -0.466 29.315 29.700 0.135 0.000 0.763 96 E HN 0.668 nan 8.360 nan 0.000 0.491 97 D N -0.126 120.451 120.400 0.296 0.000 2.336 97 D HA 0.124 4.765 4.640 0.001 0.000 0.228 97 D C 1.260 177.638 176.300 0.131 0.000 1.120 97 D CA 0.330 54.462 54.000 0.220 0.000 0.839 97 D CB 0.304 41.258 40.800 0.257 0.000 0.932 97 D HN 0.326 nan 8.370 nan 0.000 0.509 98 G N -0.460 108.411 108.800 0.117 0.000 2.205 98 G HA2 -0.244 3.717 3.960 0.001 0.000 0.261 98 G HA3 -0.244 3.717 3.960 0.001 0.000 0.261 98 G C 0.608 175.509 174.900 0.001 0.000 0.980 98 G CA 0.129 45.262 45.100 0.055 0.000 0.632 98 G HN 0.866 nan 8.290 nan 0.000 0.533 99 A N -0.521 122.277 122.820 -0.037 0.000 2.483 99 A HA 0.612 4.933 4.320 0.001 0.000 0.238 99 A C 0.312 177.828 177.584 -0.114 0.000 1.070 99 A CA 0.922 52.769 52.037 -0.316 0.000 0.770 99 A CB 0.889 19.372 19.000 -0.862 0.000 1.008 99 A HN 1.275 nan 8.150 nan 0.000 0.497 100 V N 1.532 121.313 119.914 -0.222 0.000 2.686 100 V HA 0.380 4.501 4.120 0.001 0.000 0.306 100 V C -0.486 175.574 176.094 -0.056 0.000 1.065 100 V CA -0.579 61.691 62.300 -0.051 0.000 0.894 100 V CB 1.659 33.454 31.823 -0.046 0.000 1.004 100 V HN 1.056 nan 8.190 nan 0.000 0.424 101 C N 3.273 122.613 119.300 0.066 0.000 2.417 101 C HA 0.826 5.287 4.460 0.001 0.000 0.324 101 C C 0.481 175.477 174.990 0.009 0.000 1.240 101 C CA -0.474 58.595 59.018 0.085 0.000 1.632 101 C CB 1.588 29.452 27.740 0.206 0.000 2.241 101 C HN 0.995 nan 8.230 nan 0.000 0.499 102 T N 0.806 115.364 114.554 0.006 0.000 2.829 102 T HA 0.803 5.154 4.350 0.001 0.000 0.280 102 T C -0.818 173.878 174.700 -0.006 0.000 0.999 102 T CA -0.536 61.554 62.100 -0.016 0.000 0.983 102 T CB 1.250 70.106 68.868 -0.020 0.000 0.968 102 T HN 0.423 nan 8.240 nan 0.000 0.446 103 V N 2.483 122.395 119.914 -0.003 0.000 2.735 103 V HA 0.830 4.950 4.120 0.001 0.000 0.310 103 V C -0.037 176.011 176.094 -0.077 0.000 1.061 103 V CA -0.876 61.423 62.300 -0.001 0.000 0.913 103 V CB 1.910 33.801 31.823 0.113 0.000 1.005 103 V HN 1.276 nan 8.190 nan 0.000 0.428 104 S N 2.825 118.392 115.700 -0.221 0.000 2.599 104 S HA 0.819 5.290 4.470 0.001 0.000 0.287 104 S C -0.973 173.247 174.600 -0.633 0.000 1.105 104 S CA -0.846 57.134 58.200 -0.367 0.000 0.899 104 S CB 2.218 65.299 63.200 -0.199 0.000 1.100 104 S HN 0.888 nan 8.310 nan 0.000 0.482 105 N N 0.112 118.314 118.700 -0.830 0.000 2.277 105 N HA 0.442 5.183 4.740 0.001 0.000 0.286 105 N C -2.512 172.727 175.510 -0.452 0.000 1.140 105 N CA -0.423 52.115 53.050 -0.854 0.000 0.799 105 N CB 2.222 39.667 38.487 -1.737 0.000 1.596 105 N HN 0.683 nan 8.380 nan 0.000 0.473 106 D N 1.373 121.626 120.400 -0.245 0.000 2.593 106 D HA 0.387 5.028 4.640 0.001 0.000 0.251 106 D C -1.273 174.988 176.300 -0.065 0.000 1.140 106 D CA -0.155 53.766 54.000 -0.131 0.000 0.855 106 D CB 1.784 42.542 40.800 -0.070 0.000 1.267 106 D HN 0.442 nan 8.370 nan 0.000 0.532 107 S N 1.032 116.634 115.700 -0.162 0.000 2.503 107 S HA 0.759 5.230 4.470 0.001 0.000 0.301 107 S C -0.387 174.238 174.600 0.041 0.000 1.087 107 S CA -0.605 57.570 58.200 -0.041 0.000 1.042 107 S CB 1.745 64.709 63.200 -0.392 0.000 1.043 107 S HN 0.592 nan 8.310 nan 0.000 0.489 108 S N 1.946 117.806 115.700 0.268 0.000 2.688 108 S HA 0.806 5.276 4.470 0.001 0.000 0.275 108 S C -1.256 173.586 174.600 0.403 0.000 1.175 108 S CA -0.767 57.625 58.200 0.321 0.000 0.818 108 S CB 0.967 64.252 63.200 0.142 0.000 1.157 108 S HN 0.662 nan 8.310 nan 0.000 0.482 109 I N 0.390 121.124 120.570 0.274 0.000 2.865 109 I HA 0.654 4.824 4.170 0.001 0.000 0.302 109 I C -1.952 174.165 176.117 0.000 0.000 1.140 109 I CA -0.569 60.760 61.300 0.047 0.000 1.021 109 I CB 2.274 40.225 38.000 -0.082 0.000 1.233 109 I HN 0.916 nan 8.210 nan 0.000 0.427 110 Q N 5.024 124.778 119.800 -0.077 0.000 2.589 110 Q HA 0.560 4.901 4.340 0.001 0.000 0.245 110 Q C -0.196 175.750 176.000 -0.090 0.000 0.931 110 Q CA 0.296 56.070 55.803 -0.048 0.000 0.730 110 Q CB 1.304 30.034 28.738 -0.013 0.000 1.315 110 Q HN 1.023 nan 8.270 nan 0.000 0.469 111 G N 3.488 112.234 108.800 -0.089 0.000 2.591 111 G HA2 -0.419 3.542 3.960 0.001 0.000 0.298 111 G HA3 -0.419 3.542 3.960 0.001 0.000 0.298 111 G C 0.345 175.144 174.900 -0.169 0.000 1.195 111 G CA 0.311 45.354 45.100 -0.094 0.000 0.989 111 G HN 0.697 nan 8.290 nan 0.000 0.551 112 N N 0.242 118.859 118.700 -0.138 0.000 2.362 112 N HA 0.370 5.111 4.740 0.001 0.000 0.211 112 N C -0.300 175.085 175.510 -0.208 0.000 1.170 112 N CA 0.334 53.280 53.050 -0.172 0.000 0.828 112 N CB 0.260 38.703 38.487 -0.073 0.000 1.034 112 N HN 0.630 nan 8.380 nan 0.000 0.475 113 C N 0.686 119.833 119.300 -0.254 0.000 2.446 113 C HA 0.469 4.930 4.460 0.001 0.000 0.329 113 C C -0.684 174.159 174.990 -0.245 0.000 1.166 113 C CA -1.133 57.788 59.018 -0.161 0.000 1.341 113 C CB -0.815 26.897 27.740 -0.046 0.000 1.970 113 C HN 0.115 nan 8.230 nan 0.000 0.452 114 F N 5.054 124.961 119.950 -0.071 0.000 2.418 114 F HA 0.564 5.092 4.527 0.002 0.000 0.341 114 F C 0.671 176.280 175.800 -0.319 0.000 1.120 114 F CA -0.191 57.656 58.000 -0.256 0.000 1.232 114 F CB 0.675 39.418 39.000 -0.427 0.000 1.175 114 F HN 0.353 nan 8.300 nan 0.000 0.569 115 I N 3.231 123.751 120.570 -0.083 0.000 2.382 115 I HA 0.251 4.422 4.170 0.001 0.000 0.286 115 I C -1.236 174.853 176.117 -0.048 0.000 1.002 115 I CA -0.737 60.535 61.300 -0.046 0.000 1.135 115 I CB 0.866 38.931 38.000 0.108 0.000 1.288 115 I HN 0.351 nan 8.210 nan 0.000 0.448 116 Y N 4.371 124.801 120.300 0.217 0.000 2.360 116 Y HA 0.440 4.991 4.550 0.002 0.000 0.337 116 Y C 0.233 176.235 175.900 0.170 0.000 1.039 116 Y CA -1.332 56.855 58.100 0.145 0.000 1.109 116 Y CB 1.021 39.554 38.460 0.121 0.000 1.201 116 Y HN 0.431 nan 8.280 nan 0.000 0.458 117 N N 2.416 121.265 118.700 0.248 0.000 2.569 117 N HA 0.412 5.153 4.740 0.001 0.000 0.254 117 N C -1.966 173.561 175.510 0.028 0.000 1.004 117 N CA -0.305 52.845 53.050 0.167 0.000 0.904 117 N CB 1.055 39.603 38.487 0.102 0.000 1.165 117 N HN 0.372 nan 8.380 nan 0.000 0.513 118 V N 3.432 123.370 119.914 0.041 0.000 2.435 118 V HA 0.490 4.611 4.120 0.001 0.000 0.290 118 V C 0.125 176.180 176.094 -0.064 0.000 1.030 118 V CA -0.651 61.607 62.300 -0.070 0.000 0.881 118 V CB 1.479 33.295 31.823 -0.011 0.000 0.983 118 V HN 0.428 nan 8.190 nan 0.000 0.445 119 K N 4.512 124.842 120.400 -0.116 0.000 2.324 119 K HA 0.729 5.049 4.320 0.001 0.000 0.253 119 K C -1.156 175.402 176.600 -0.071 0.000 0.932 119 K CA -0.580 55.653 56.287 -0.090 0.000 0.799 119 K CB 2.830 35.280 32.500 -0.083 0.000 1.154 119 K HN 0.648 nan 8.250 nan 0.000 0.425 120 I N 0.879 121.421 120.570 -0.047 0.000 2.569 120 I HA 0.286 4.457 4.170 0.001 0.000 0.290 120 I C -1.498 174.636 176.117 0.028 0.000 1.088 120 I CA -0.269 61.040 61.300 0.015 0.000 1.047 120 I CB 1.948 40.005 38.000 0.095 0.000 1.237 120 I HN 0.561 nan 8.210 nan 0.000 0.421 121 S N 5.041 120.764 115.700 0.039 0.000 2.659 121 S HA 0.808 5.278 4.470 0.001 0.000 0.312 121 S C -0.553 174.089 174.600 0.070 0.000 1.114 121 S CA -0.359 57.870 58.200 0.050 0.000 1.063 121 S CB 1.205 64.419 63.200 0.025 0.000 0.996 121 S HN 0.878 nan 8.310 nan 0.000 0.478 122 G N 4.059 112.922 108.800 0.104 0.000 2.675 122 G HA2 0.564 4.525 3.960 0.001 0.000 0.297 122 G HA3 0.564 4.525 3.960 0.001 0.000 0.297 122 G C -0.664 174.312 174.900 0.128 0.000 1.399 122 G CA -0.794 44.399 45.100 0.155 0.000 0.981 122 G HN 0.764 nan 8.290 nan 0.000 0.519 123 E N 1.542 121.749 120.200 0.013 0.000 2.285 123 E HA 0.487 4.838 4.350 0.001 0.000 0.254 123 E C 0.451 176.989 176.600 -0.103 0.000 1.011 123 E CA -0.657 55.746 56.400 0.006 0.000 0.873 123 E CB 1.011 30.709 29.700 -0.004 0.000 1.229 123 E HN 0.400 nan 8.360 nan 0.000 0.422 124 N N -1.193 117.479 118.700 -0.046 0.000 2.693 124 N HA -0.250 4.491 4.740 0.001 0.000 0.249 124 N C -1.381 174.047 175.510 -0.138 0.000 1.119 124 N CA 0.914 53.917 53.050 -0.077 0.000 0.717 124 N CB -2.625 35.811 38.487 -0.085 0.000 1.071 124 N HN 0.401 nan 8.380 nan 0.000 0.555 125 F N 0.540 120.463 119.950 -0.046 0.000 2.504 125 F HA 0.346 4.873 4.527 0.001 0.000 0.369 125 F C -1.348 174.419 175.800 -0.054 0.000 1.082 125 F CA -1.770 56.182 58.000 -0.079 0.000 1.216 125 F CB 0.479 39.395 39.000 -0.140 0.000 1.108 125 F HN -0.098 nan 8.300 nan 0.000 0.554 126 P HA 0.015 nan 4.420 nan 0.000 0.262 126 P C -2.036 175.290 177.300 0.043 0.000 1.199 126 P CA -0.743 62.390 63.100 0.055 0.000 0.763 126 P CB 0.412 32.132 31.700 0.034 0.000 0.790 127 P HA -0.164 nan 4.420 nan 0.000 0.217 127 P C 0.573 177.865 177.300 -0.015 0.000 1.148 127 P CA 1.525 64.633 63.100 0.013 0.000 0.828 127 P CB 0.001 31.710 31.700 0.015 0.000 0.783 128 N N -1.139 117.550 118.700 -0.020 0.000 2.235 128 N HA 0.085 4.826 4.740 0.001 0.000 0.209 128 N C 1.034 176.504 175.510 -0.066 0.000 1.122 128 N CA 0.108 53.135 53.050 -0.039 0.000 0.845 128 N CB 0.460 38.930 38.487 -0.029 0.000 1.004 128 N HN 0.111 nan 8.380 nan 0.000 0.499 129 G N 1.887 110.642 108.800 -0.074 0.000 2.651 129 G HA2 0.133 4.094 3.960 0.001 0.000 0.260 129 G HA3 0.133 4.094 3.960 0.001 0.000 0.260 129 G C -1.284 173.486 174.900 -0.216 0.000 1.216 129 G CA -0.713 44.303 45.100 -0.140 0.000 0.913 129 G HN -0.048 nan 8.290 nan 0.000 0.535 130 P HA -0.054 nan 4.420 nan 0.000 0.221 130 P C 1.901 179.003 177.300 -0.330 0.000 1.150 130 P CA 0.365 63.249 63.100 -0.360 0.000 0.800 130 P CB 0.147 31.552 31.700 -0.493 0.000 0.787 131 V N 0.242 119.932 119.914 -0.372 0.000 2.244 131 V HA -0.200 3.921 4.120 0.001 0.000 0.244 131 V C 2.585 178.508 176.094 -0.286 0.000 1.042 131 V CA 1.798 63.879 62.300 -0.365 0.000 1.006 131 V CB -1.129 30.332 31.823 -0.604 0.000 0.641 131 V HN 0.016 nan 8.190 nan 0.000 0.446 132 M N -0.490 118.966 119.600 -0.240 0.000 2.358 132 M HA -0.088 4.393 4.480 0.001 0.000 0.264 132 M C 1.843 178.072 176.300 -0.119 0.000 1.064 132 M CA 1.306 56.523 55.300 -0.138 0.000 1.093 132 M CB -1.061 31.494 32.600 -0.075 0.000 1.401 132 M HN 0.343 nan 8.290 nan 0.000 0.440 133 Q N 0.449 120.166 119.800 -0.139 0.000 2.319 133 Q HA 0.129 4.469 4.340 0.001 0.000 0.202 133 Q C -0.012 175.906 176.000 -0.137 0.000 0.896 133 Q CA 0.040 55.770 55.803 -0.122 0.000 0.942 133 Q CB 0.267 28.938 28.738 -0.110 0.000 1.083 133 Q HN 0.470 nan 8.270 nan 0.000 0.510 134 K N 0.885 121.184 120.400 -0.169 0.000 3.244 134 K HA -0.160 4.161 4.320 0.001 0.000 0.270 134 K C 0.208 176.710 176.600 -0.163 0.000 1.016 134 K CA 0.284 56.459 56.287 -0.187 0.000 0.754 134 K CB -0.548 31.838 32.500 -0.190 0.000 1.326 134 K HN 0.010 nan 8.250 nan 0.000 0.465 135 K N -0.021 120.277 120.400 -0.169 0.000 2.372 135 K HA 0.024 4.345 4.320 0.001 0.000 0.200 135 K C 0.825 177.336 176.600 -0.148 0.000 1.022 135 K CA 0.515 56.715 56.287 -0.145 0.000 1.125 135 K CB 0.741 33.153 32.500 -0.146 0.000 0.855 135 K HN 0.553 nan 8.250 nan 0.000 0.524 136 T N -1.244 113.210 114.554 -0.168 0.000 2.913 136 T HA 0.308 4.659 4.350 0.001 0.000 0.287 136 T C 0.493 175.114 174.700 -0.133 0.000 1.008 136 T CA -0.523 61.480 62.100 -0.160 0.000 1.067 136 T CB 1.508 70.263 68.868 -0.187 0.000 0.996 136 T HN 0.040 nan 8.240 nan 0.000 0.513 137 Q N 0.759 120.491 119.800 -0.113 0.000 2.106 137 Q HA 0.461 4.802 4.340 0.001 0.000 0.273 137 Q C 0.380 176.365 176.000 -0.025 0.000 0.853 137 Q CA -0.572 55.199 55.803 -0.054 0.000 1.118 137 Q CB 0.976 29.693 28.738 -0.036 0.000 1.240 137 Q HN 1.272 nan 8.270 nan 0.000 0.445 138 G N 0.527 109.280 108.800 -0.078 0.000 2.539 138 G HA2 -0.140 3.821 3.960 0.001 0.000 0.686 138 G HA3 -0.140 3.821 3.960 0.001 0.000 0.686 138 G C -1.540 173.322 174.900 -0.063 0.000 1.258 138 G CA -1.208 43.886 45.100 -0.010 0.000 0.846 138 G HN 0.176 nan 8.290 nan 0.000 0.647 139 W N 0.904 122.279 121.300 0.124 0.000 2.376 139 W HA 0.603 5.264 4.660 0.002 0.000 0.322 139 W C 0.748 177.311 176.519 0.074 0.000 1.160 139 W CA -0.559 56.845 57.345 0.098 0.000 1.218 139 W CB 0.926 30.422 29.460 0.060 0.000 1.205 139 W HN 0.462 nan 8.180 nan 0.000 0.559 140 E N 3.477 123.857 120.200 0.299 0.000 2.373 140 E HA 0.140 4.491 4.350 0.001 0.000 0.263 140 E C -1.850 174.823 176.600 0.122 0.000 1.073 140 E CA -1.561 54.940 56.400 0.169 0.000 0.894 140 E CB -0.174 29.580 29.700 0.089 0.000 1.008 140 E HN 0.075 nan 8.360 nan 0.000 0.420 141 P HA -0.019 nan 4.420 nan 0.000 0.268 141 P C -0.527 176.758 177.300 -0.025 0.000 1.208 141 P CA 0.092 63.202 63.100 0.017 0.000 0.777 141 P CB 0.633 32.340 31.700 0.012 0.000 0.875 142 S N -0.275 115.381 115.700 -0.073 0.000 2.656 142 S HA 0.656 5.127 4.470 0.001 0.000 0.273 142 S C -1.018 173.507 174.600 -0.123 0.000 1.168 142 S CA -0.692 57.441 58.200 -0.111 0.000 0.817 142 S CB 1.338 64.421 63.200 -0.195 0.000 1.146 142 S HN 0.329 nan 8.310 nan 0.000 0.475 143 T N 1.268 115.748 114.554 -0.124 0.000 2.906 143 T HA 0.461 4.811 4.350 0.001 0.000 0.302 143 T C -0.937 173.680 174.700 -0.139 0.000 1.002 143 T CA -0.436 61.596 62.100 -0.113 0.000 0.988 143 T CB 1.229 70.057 68.868 -0.066 0.000 0.972 143 T HN 0.696 nan 8.240 nan 0.000 0.447 144 E N 2.863 122.963 120.200 -0.168 0.000 2.301 144 E HA 0.331 4.682 4.350 0.001 0.000 0.275 144 E C -0.409 176.104 176.600 -0.146 0.000 1.030 144 E CA -0.726 55.566 56.400 -0.180 0.000 0.852 144 E CB 0.757 30.343 29.700 -0.191 0.000 1.060 144 E HN 0.420 nan 8.360 nan 0.000 0.401 145 R N 3.889 124.320 120.500 -0.115 0.000 2.387 145 R HA 0.410 4.751 4.340 0.001 0.000 0.314 145 R C -1.058 175.195 176.300 -0.078 0.000 0.958 145 R CA -0.800 55.253 56.100 -0.078 0.000 0.846 145 R CB 0.870 31.175 30.300 0.008 0.000 1.147 145 R HN 0.352 nan 8.270 nan 0.000 0.447 146 L N 4.282 125.398 121.223 -0.178 0.000 2.365 146 L HA 0.627 4.968 4.340 0.001 0.000 0.273 146 L C -0.525 176.324 176.870 -0.035 0.000 1.000 146 L CA -0.655 54.055 54.840 -0.217 0.000 0.819 146 L CB 1.149 42.942 42.059 -0.443 0.000 1.284 146 L HN 0.520 nan 8.230 nan 0.000 0.418 147 F N 0.225 120.120 119.950 -0.091 0.000 2.650 147 F HA 0.987 5.515 4.527 0.001 0.000 0.320 147 F C -0.488 175.281 175.800 -0.050 0.000 1.091 147 F CA -1.451 56.525 58.000 -0.040 0.000 0.962 147 F CB 1.347 40.332 39.000 -0.024 0.000 1.363 147 F HN 0.498 nan 8.300 nan 0.000 0.482 148 A N 1.921 124.833 122.820 0.153 0.000 2.301 148 A HA 0.800 5.121 4.320 0.001 0.000 0.312 148 A C -0.638 177.016 177.584 0.116 0.000 1.182 148 A CA -0.780 51.266 52.037 0.016 0.000 0.826 148 A CB 0.864 19.895 19.000 0.050 0.000 1.134 148 A HN 0.912 nan 8.150 nan 0.000 0.501 149 R N 2.362 122.864 120.500 0.004 0.000 2.510 149 R HA 0.338 4.679 4.340 0.001 0.000 0.287 149 R C -1.353 174.962 176.300 0.026 0.000 1.084 149 R CA -0.394 55.746 56.100 0.068 0.000 0.934 149 R CB 0.802 31.157 30.300 0.092 0.000 1.201 149 R HN 0.798 nan 8.270 nan 0.000 0.431 150 D N 3.459 123.885 120.400 0.044 0.000 2.708 150 D HA -0.184 4.457 4.640 0.001 0.000 0.236 150 D C 0.755 177.081 176.300 0.044 0.000 1.146 150 D CA 2.046 56.069 54.000 0.038 0.000 0.662 150 D CB -0.980 39.839 40.800 0.032 0.000 1.059 150 D HN 1.095 nan 8.370 nan 0.000 0.428 151 G N -1.450 107.383 108.800 0.055 0.000 2.184 151 G HA2 -0.356 3.604 3.960 0.001 0.000 0.264 151 G HA3 -0.356 3.604 3.960 0.001 0.000 0.264 151 G C 0.392 175.385 174.900 0.156 0.000 0.975 151 G CA 0.849 46.008 45.100 0.099 0.000 0.642 151 G HN 0.468 nan 8.290 nan 0.000 0.536 152 M N -0.483 119.140 119.600 0.038 0.000 2.644 152 M HA 0.695 5.176 4.480 0.001 0.000 0.316 152 M C -0.455 175.651 176.300 -0.324 0.000 1.200 152 M CA -1.120 54.144 55.300 -0.060 0.000 0.944 152 M CB 1.767 34.349 32.600 -0.030 0.000 1.691 152 M HN -0.029 nan 8.290 nan 0.000 0.471 153 L N 2.834 123.722 121.223 -0.558 0.000 2.275 153 L HA 0.463 4.804 4.340 0.001 0.000 0.288 153 L C -0.697 176.009 176.870 -0.274 0.000 1.046 153 L CA -0.246 54.303 54.840 -0.486 0.000 0.805 153 L CB 0.986 42.654 42.059 -0.652 0.000 1.193 153 L HN 0.433 nan 8.230 nan 0.000 0.426 154 I N 3.448 123.714 120.570 -0.506 0.000 2.339 154 I HA 0.504 4.675 4.170 0.001 0.000 0.290 154 I C 0.683 176.532 176.117 -0.446 0.000 0.994 154 I CA -0.423 60.535 61.300 -0.569 0.000 1.191 154 I CB 0.983 38.410 38.000 -0.955 0.000 1.343 154 I HN 0.594 nan 8.210 nan 0.000 0.458 155 G N 5.742 114.417 108.800 -0.209 0.000 2.420 155 G HA2 0.565 4.526 3.960 0.001 0.000 0.331 155 G HA3 0.565 4.526 3.960 0.001 0.000 0.331 155 G C -0.653 174.168 174.900 -0.133 0.000 1.168 155 G CA -0.506 44.534 45.100 -0.099 0.000 0.936 155 G HN 0.569 nan 8.290 nan 0.000 0.479 156 N N 0.761 119.385 118.700 -0.127 0.000 2.295 156 N HA 0.424 5.164 4.740 0.001 0.000 0.293 156 N C -1.979 173.319 175.510 -0.352 0.000 1.040 156 N CA -0.496 52.423 53.050 -0.218 0.000 0.840 156 N CB 2.954 41.376 38.487 -0.108 0.000 1.468 156 N HN 0.494 nan 8.380 nan 0.000 0.478 157 D N 1.156 121.214 120.400 -0.570 0.000 2.934 157 D HA 0.310 4.951 4.640 0.001 0.000 0.230 157 D C -1.390 174.369 176.300 -0.902 0.000 1.204 157 D CA -0.254 53.383 54.000 -0.606 0.000 0.873 157 D CB 1.171 41.673 40.800 -0.496 0.000 1.645 157 D HN 0.263 nan 8.370 nan 0.000 0.502 158 Y N 2.637 122.821 120.300 -0.193 0.000 2.402 158 Y HA 0.413 4.964 4.550 0.002 0.000 0.332 158 Y C 0.510 176.296 175.900 -0.190 0.000 0.960 158 Y CA -0.690 57.315 58.100 -0.159 0.000 1.228 158 Y CB 1.029 39.432 38.460 -0.095 0.000 1.120 158 Y HN 0.124 nan 8.280 nan 0.000 0.491 159 M N 2.377 121.888 119.600 -0.147 0.000 2.654 159 M HA 0.798 5.279 4.480 0.001 0.000 0.310 159 M C -0.471 175.909 176.300 0.134 0.000 1.211 159 M CA -0.857 54.363 55.300 -0.134 0.000 0.947 159 M CB 1.988 34.290 32.600 -0.496 0.000 1.647 159 M HN 0.626 nan 8.290 nan 0.000 0.481 160 A N 2.535 125.517 122.820 0.270 0.000 2.402 160 A HA 0.700 5.021 4.320 0.001 0.000 0.291 160 A C -1.211 176.533 177.584 0.267 0.000 1.051 160 A CA -0.627 51.553 52.037 0.238 0.000 0.716 160 A CB 0.983 20.026 19.000 0.072 0.000 1.223 160 A HN 0.813 nan 8.150 nan 0.000 0.425 161 L N 2.751 124.016 121.223 0.071 0.000 2.290 161 L HA 0.287 4.627 4.340 0.001 0.000 0.284 161 L C 0.465 177.368 176.870 0.055 0.000 1.078 161 L CA -0.355 54.392 54.840 -0.154 0.000 0.815 161 L CB 1.179 43.055 42.059 -0.306 0.000 1.162 161 L HN 0.681 nan 8.230 nan 0.000 0.435 162 K N 4.190 124.593 120.400 0.005 0.000 2.436 162 K HA 0.319 4.639 4.320 0.001 0.000 0.275 162 K C -0.756 175.749 176.600 -0.158 0.000 0.999 162 K CA 0.003 56.205 56.287 -0.141 0.000 0.980 162 K CB 0.598 33.063 32.500 -0.058 0.000 0.919 162 K HN 0.428 nan 8.250 nan 0.000 0.484 163 L N 2.059 123.156 121.223 -0.211 0.000 2.334 163 L HA 0.267 4.608 4.340 0.001 0.000 0.273 163 L C 0.428 177.223 176.870 -0.125 0.000 1.013 163 L CA -0.796 53.957 54.840 -0.146 0.000 0.816 163 L CB 1.607 43.591 42.059 -0.126 0.000 1.278 163 L HN 0.624 nan 8.230 nan 0.000 0.431 164 E N 1.349 121.489 120.200 -0.100 0.000 2.529 164 E HA 0.053 4.404 4.350 0.001 0.000 0.259 164 E C 0.844 177.403 176.600 -0.068 0.000 0.966 164 E CA 0.976 57.332 56.400 -0.074 0.000 0.937 164 E CB 0.403 30.063 29.700 -0.067 0.000 0.923 164 E HN 0.850 nan 8.360 nan 0.000 0.468 165 G N 2.984 111.751 108.800 -0.055 0.000 2.198 165 G HA2 -0.205 3.756 3.960 0.001 0.000 0.260 165 G HA3 -0.205 3.756 3.960 0.001 0.000 0.260 165 G C 0.511 175.378 174.900 -0.054 0.000 1.025 165 G CA 0.371 45.443 45.100 -0.046 0.000 0.769 165 G HN 1.238 nan 8.290 nan 0.000 0.507 166 G N -2.136 106.616 108.800 -0.081 0.000 2.746 166 G HA2 0.532 4.493 3.960 0.001 0.000 0.685 166 G HA3 0.532 4.493 3.960 0.001 0.000 0.685 166 G C 1.209 176.033 174.900 -0.126 0.000 1.350 166 G CA 0.852 45.892 45.100 -0.101 0.000 0.837 166 G HN 2.720 nan 8.290 nan 0.000 0.564 167 G N -0.671 108.038 108.800 -0.152 0.000 2.746 167 G HA2 0.397 4.358 3.960 0.001 0.000 0.685 167 G HA3 0.397 4.358 3.960 0.001 0.000 0.685 167 G C -0.599 174.086 174.900 -0.358 0.000 1.350 167 G CA 0.640 45.676 45.100 -0.107 0.000 0.837 167 G HN 2.100 nan 8.290 nan 0.000 0.564 168 H N -1.416 117.694 119.070 0.068 0.000 2.821 168 H HA 0.626 5.182 4.556 0.001 0.000 0.373 168 H C -0.951 174.481 175.328 0.175 0.000 1.165 168 H CA -0.491 55.615 56.048 0.096 0.000 1.154 168 H CB 1.876 31.685 29.762 0.079 0.000 1.765 168 H HN 0.739 nan 8.280 nan 0.000 0.549 169 Y N 2.837 123.218 120.300 0.135 0.000 2.328 169 Y HA 0.461 5.012 4.550 0.001 0.000 0.337 169 Y C -1.558 174.468 175.900 0.210 0.000 0.966 169 Y CA -1.018 57.166 58.100 0.140 0.000 1.136 169 Y CB 0.388 38.898 38.460 0.082 0.000 1.170 169 Y HN 0.489 nan 8.280 nan 0.000 0.470 170 L N 5.844 127.077 121.223 0.017 0.000 2.352 170 L HA 0.704 5.045 4.340 0.001 0.000 0.269 170 L C -0.708 176.102 176.870 -0.098 0.000 1.034 170 L CA -1.007 53.840 54.840 0.011 0.000 0.806 170 L CB 1.763 43.860 42.059 0.063 0.000 1.244 170 L HN 0.752 nan 8.230 nan 0.000 0.447 171 C N 1.617 120.897 119.300 -0.033 0.000 2.871 171 C HA 0.242 4.703 4.460 0.001 0.000 0.378 171 C C -0.475 174.497 174.990 -0.030 0.000 1.052 171 C CA -0.664 58.268 59.018 -0.143 0.000 1.250 171 C CB 1.451 29.043 27.740 -0.246 0.000 1.689 171 C HN 0.947 nan 8.230 nan 0.000 0.506 172 E N 3.983 124.178 120.200 -0.008 0.000 2.229 172 E HA 0.500 4.851 4.350 0.001 0.000 0.283 172 E C -1.278 175.342 176.600 0.032 0.000 1.030 172 E CA -0.224 56.176 56.400 -0.000 0.000 0.836 172 E CB 0.551 30.314 29.700 0.105 0.000 1.068 172 E HN 0.492 nan 8.360 nan 0.000 0.401 173 F N 3.526 123.241 119.950 -0.391 0.000 2.420 173 F HA 0.407 4.935 4.527 0.002 0.000 0.342 173 F C -0.026 175.576 175.800 -0.330 0.000 1.113 173 F CA -1.001 56.787 58.000 -0.353 0.000 1.059 173 F CB 1.555 40.326 39.000 -0.382 0.000 1.128 173 F HN 0.318 nan 8.300 nan 0.000 0.475 174 K N 2.133 122.469 120.400 -0.106 0.000 2.376 174 K HA 0.701 5.022 4.320 0.001 0.000 0.257 174 K C -1.025 175.459 176.600 -0.193 0.000 0.939 174 K CA -0.670 55.535 56.287 -0.138 0.000 0.809 174 K CB 2.136 34.574 32.500 -0.102 0.000 1.121 174 K HN 0.481 nan 8.250 nan 0.000 0.425 175 S N 1.028 116.569 115.700 -0.265 0.000 2.536 175 S HA 0.490 4.961 4.470 0.001 0.000 0.287 175 S C -0.868 173.406 174.600 -0.542 0.000 1.101 175 S CA -0.852 57.068 58.200 -0.466 0.000 0.950 175 S CB 1.969 64.731 63.200 -0.730 0.000 1.056 175 S HN 0.474 nan 8.310 nan 0.000 0.481 176 T N 2.967 117.213 114.554 -0.513 0.000 2.815 176 T HA 0.490 4.840 4.350 0.001 0.000 0.289 176 T C -1.330 173.157 174.700 -0.356 0.000 1.000 176 T CA -0.331 61.545 62.100 -0.373 0.000 0.958 176 T CB 0.162 68.931 68.868 -0.165 0.000 0.944 176 T HN 0.441 nan 8.240 nan 0.000 0.442 177 Y N 1.835 122.148 120.300 0.023 0.000 2.342 177 Y HA 0.572 5.123 4.550 0.001 0.000 0.334 177 Y C 0.595 176.603 175.900 0.180 0.000 1.067 177 Y CA -0.994 57.213 58.100 0.179 0.000 1.128 177 Y CB 1.325 39.893 38.460 0.180 0.000 1.200 177 Y HN 0.370 nan 8.280 nan 0.000 0.464 178 K N 2.454 123.142 120.400 0.479 0.000 2.604 178 K HA 0.710 5.031 4.320 0.001 0.000 0.247 178 K C -0.823 176.004 176.600 0.378 0.000 0.956 178 K CA -0.566 55.949 56.287 0.380 0.000 0.896 178 K CB 0.839 33.473 32.500 0.223 0.000 1.131 178 K HN 0.872 nan 8.250 nan 0.000 0.440 179 A N 3.259 126.243 122.820 0.274 0.000 2.483 179 A HA 0.067 4.387 4.320 0.001 0.000 0.238 179 A C 0.487 178.076 177.584 0.008 0.000 1.070 179 A CA 0.220 52.245 52.037 -0.021 0.000 0.770 179 A CB 0.298 19.023 19.000 -0.458 0.000 1.008 179 A HN 0.896 nan 8.150 nan 0.000 0.497 180 K N 0.087 120.466 120.400 -0.034 0.000 2.486 180 K HA -0.012 4.309 4.320 0.001 0.000 0.194 180 K C 0.253 176.826 176.600 -0.045 0.000 1.033 180 K CA 1.195 57.463 56.287 -0.032 0.000 1.004 180 K CB -0.118 32.353 32.500 -0.049 0.000 0.798 180 K HN 0.773 nan 8.250 nan 0.000 0.495 181 K N -0.628 119.726 120.400 -0.076 0.000 2.533 181 K HA 0.415 4.735 4.320 0.001 0.000 0.272 181 K C -3.173 173.373 176.600 -0.089 0.000 0.985 181 K CA -2.162 54.085 56.287 -0.067 0.000 0.876 181 K CB 1.094 33.554 32.500 -0.066 0.000 1.452 181 K HN -0.359 nan 8.250 nan 0.000 0.439 182 P HA 0.097 nan 4.420 nan 0.000 0.271 182 P C -0.778 176.461 177.300 -0.101 0.000 1.216 182 P CA -0.606 62.456 63.100 -0.063 0.000 0.776 182 P CB 0.913 32.596 31.700 -0.029 0.000 0.881 183 V N 0.293 120.131 119.914 -0.127 0.000 3.141 183 V HA 0.574 4.694 4.120 0.001 0.000 0.312 183 V C -0.188 175.857 176.094 -0.082 0.000 1.157 183 V CA -1.413 60.794 62.300 -0.156 0.000 1.041 183 V CB 2.008 33.631 31.823 -0.334 0.000 1.071 183 V HN 0.258 nan 8.190 nan 0.000 0.441 184 R N 2.148 122.603 120.500 -0.074 0.000 2.421 184 R HA 0.338 4.679 4.340 0.001 0.000 0.305 184 R C -0.483 175.810 176.300 -0.012 0.000 1.039 184 R CA -0.331 55.748 56.100 -0.036 0.000 1.003 184 R CB 0.493 30.770 30.300 -0.039 0.000 0.959 184 R HN 0.615 nan 8.270 nan 0.000 0.427 185 M N 5.253 124.869 119.600 0.025 0.000 2.217 185 M HA 0.240 4.721 4.480 0.001 0.000 0.354 185 M C -1.755 174.561 176.300 0.026 0.000 1.225 185 M CA -2.654 52.681 55.300 0.059 0.000 1.137 185 M CB 0.258 32.897 32.600 0.064 0.000 1.576 185 M HN 0.332 nan 8.290 nan 0.000 0.461 186 P HA 0.397 nan 4.420 nan 0.000 0.278 186 P C -0.014 177.328 177.300 0.071 0.000 1.266 186 P CA -0.393 62.705 63.100 -0.004 0.000 0.807 186 P CB 0.630 32.275 31.700 -0.092 0.000 1.094 187 G N 0.169 109.020 108.800 0.084 0.000 2.528 187 G HA2 0.276 4.237 3.960 0.001 0.000 0.289 187 G HA3 0.276 4.237 3.960 0.001 0.000 0.289 187 G C -0.331 174.715 174.900 0.242 0.000 1.192 187 G CA -0.829 44.350 45.100 0.131 0.000 0.921 187 G HN 0.611 nan 8.290 nan 0.000 0.512 188 R N 0.700 121.325 120.500 0.209 0.000 2.481 188 R HA 0.009 4.350 4.340 0.001 0.000 0.291 188 R C 0.275 176.730 176.300 0.257 0.000 0.934 188 R CA 0.646 56.876 56.100 0.217 0.000 1.116 188 R CB -0.205 30.174 30.300 0.131 0.000 0.895 188 R HN 0.913 nan 8.270 nan 0.000 0.410 189 H N 1.285 120.396 119.070 0.069 0.000 3.110 189 H HA 0.508 5.065 4.556 0.002 0.000 0.277 189 H C -1.225 174.105 175.328 0.002 0.000 1.571 189 H CA -1.071 54.993 56.048 0.027 0.000 1.206 189 H CB 1.088 30.856 29.762 0.010 0.000 1.852 189 H HN 0.643 nan 8.280 nan 0.000 0.629 190 E N 0.229 120.368 120.200 -0.102 0.000 2.408 190 E HA 0.600 4.951 4.350 0.001 0.000 0.275 190 E C -0.957 175.556 176.600 -0.146 0.000 0.935 190 E CA -0.798 55.512 56.400 -0.149 0.000 0.775 190 E CB 3.235 32.892 29.700 -0.072 0.000 1.277 190 E HN 0.389 nan 8.360 nan 0.000 0.455 191 I N 1.590 122.061 120.570 -0.166 0.000 2.447 191 I HA 0.256 4.427 4.170 0.001 0.000 0.287 191 I C -1.014 175.016 176.117 -0.145 0.000 1.023 191 I CA -0.896 60.303 61.300 -0.169 0.000 1.083 191 I CB 1.654 39.545 38.000 -0.182 0.000 1.245 191 I HN 0.342 nan 8.210 nan 0.000 0.434 192 D N 6.638 126.964 120.400 -0.123 0.000 2.308 192 D HA 0.445 5.086 4.640 0.001 0.000 0.251 192 D C -0.218 176.024 176.300 -0.097 0.000 1.127 192 D CA 0.053 53.994 54.000 -0.097 0.000 0.876 192 D CB 1.123 41.881 40.800 -0.070 0.000 1.176 192 D HN 0.343 nan 8.370 nan 0.000 0.446 193 R N 1.578 122.022 120.500 -0.094 0.000 2.673 193 R HA 0.452 4.793 4.340 0.001 0.000 0.281 193 R C -0.560 175.710 176.300 -0.050 0.000 0.991 193 R CA -0.948 55.102 56.100 -0.084 0.000 0.896 193 R CB 2.472 32.697 30.300 -0.125 0.000 1.201 193 R HN 0.192 nan 8.270 nan 0.000 0.457 194 K N 2.567 122.954 120.400 -0.020 0.000 2.345 194 K HA 0.447 4.768 4.320 0.001 0.000 0.255 194 K C -1.665 174.955 176.600 0.033 0.000 0.934 194 K CA -0.747 55.550 56.287 0.016 0.000 0.801 194 K CB 1.276 33.792 32.500 0.026 0.000 1.137 194 K HN 0.305 nan 8.250 nan 0.000 0.424 195 L N 3.800 125.067 121.223 0.072 0.000 2.376 195 L HA 0.566 4.907 4.340 0.001 0.000 0.275 195 L C -1.819 175.154 176.870 0.172 0.000 0.987 195 L CA -0.090 54.816 54.840 0.110 0.000 0.828 195 L CB 1.792 43.911 42.059 0.100 0.000 1.249 195 L HN 0.690 nan 8.230 nan 0.000 0.409 196 D N 3.941 124.435 120.400 0.157 0.000 2.787 196 D HA 0.336 4.976 4.640 0.001 0.000 0.246 196 D C -0.793 175.612 176.300 0.175 0.000 1.150 196 D CA -0.204 53.894 54.000 0.164 0.000 0.864 196 D CB 2.945 43.815 40.800 0.117 0.000 1.481 196 D HN 0.261 nan 8.370 nan 0.000 0.509 197 V N 2.284 122.318 119.914 0.201 0.000 2.446 197 V HA 0.065 4.186 4.120 0.001 0.000 0.276 197 V C 1.711 177.879 176.094 0.123 0.000 1.030 197 V CA 0.451 62.856 62.300 0.176 0.000 1.033 197 V CB 0.664 32.612 31.823 0.208 0.000 0.993 197 V HN 0.732 nan 8.190 nan 0.000 0.477 198 T N 0.333 114.933 114.554 0.077 0.000 3.044 198 T HA 0.191 4.541 4.350 0.001 0.000 0.250 198 T C 0.622 175.319 174.700 -0.005 0.000 1.081 198 T CA 0.449 62.573 62.100 0.039 0.000 1.040 198 T CB 0.352 69.235 68.868 0.026 0.000 0.962 198 T HN 0.634 nan 8.240 nan 0.000 0.506 199 S N 1.112 116.800 115.700 -0.020 0.000 2.556 199 S HA 0.479 4.950 4.470 0.001 0.000 0.280 199 S C -1.902 172.608 174.600 -0.150 0.000 1.141 199 S CA -0.898 57.229 58.200 -0.122 0.000 0.883 199 S CB 1.047 64.177 63.200 -0.115 0.000 1.103 199 S HN 0.745 nan 8.310 nan 0.000 0.453 200 H N 1.475 120.360 119.070 -0.308 0.000 3.068 200 H HA 0.466 5.023 4.556 0.001 0.000 0.342 200 H C -0.893 174.183 175.328 -0.420 0.000 1.284 200 H CA -0.877 54.886 56.048 -0.476 0.000 1.181 200 H CB 0.407 29.638 29.762 -0.886 0.000 1.898 200 H HN 0.677 nan 8.280 nan 0.000 0.540 201 N N 0.906 119.436 118.700 -0.283 0.000 2.327 201 N HA 0.078 4.819 4.740 0.001 0.000 0.257 201 N C 0.980 176.390 175.510 -0.166 0.000 1.281 201 N CA -0.547 52.369 53.050 -0.224 0.000 0.942 201 N CB 1.087 39.488 38.487 -0.143 0.000 1.199 201 N HN 0.726 nan 8.380 nan 0.000 0.532 202 R N -1.101 119.336 120.500 -0.105 0.000 2.081 202 R HA -0.124 4.216 4.340 0.001 0.000 0.235 202 R C 0.067 176.376 176.300 0.015 0.000 1.131 202 R CA 1.908 57.985 56.100 -0.040 0.000 0.960 202 R CB -0.245 30.036 30.300 -0.030 0.000 0.856 202 R HN 0.821 nan 8.270 nan 0.000 0.436 203 D N -2.034 118.373 120.400 0.011 0.000 2.388 203 D HA -0.061 4.580 4.640 0.001 0.000 0.221 203 D C -0.552 175.839 176.300 0.152 0.000 1.133 203 D CA -0.430 53.618 54.000 0.079 0.000 0.831 203 D CB -0.315 40.502 40.800 0.029 0.000 0.962 203 D HN 0.185 nan 8.370 nan 0.000 0.502 204 Y N 0.237 120.481 120.300 -0.094 0.000 3.589 204 Y HA -0.288 4.263 4.550 0.001 0.000 0.218 204 Y C 1.559 177.353 175.900 -0.176 0.000 1.234 204 Y CA 0.932 58.910 58.100 -0.203 0.000 1.576 204 Y CB -2.612 35.699 38.460 -0.248 0.000 1.487 204 Y HN 0.314 nan 8.280 nan 0.000 0.616 205 T N -5.816 108.725 114.554 -0.021 0.000 3.065 205 T HA 0.332 4.683 4.350 0.001 0.000 0.252 205 T C 0.561 175.236 174.700 -0.042 0.000 1.099 205 T CA 0.684 62.787 62.100 0.006 0.000 1.063 205 T CB 0.437 69.320 68.868 0.026 0.000 0.948 205 T HN 0.186 nan 8.240 nan 0.000 0.506 206 S N 0.684 116.310 115.700 -0.122 0.000 2.594 206 S HA 0.712 5.183 4.470 0.001 0.000 0.296 206 S C -1.043 173.406 174.600 -0.251 0.000 1.124 206 S CA -0.677 57.435 58.200 -0.146 0.000 1.011 206 S CB 2.162 65.301 63.200 -0.102 0.000 1.016 206 S HN 0.244 nan 8.310 nan 0.000 0.485 207 V N 2.961 122.701 119.914 -0.290 0.000 2.888 207 V HA 0.517 4.638 4.120 0.001 0.000 0.309 207 V C -0.793 175.191 176.094 -0.182 0.000 1.114 207 V CA -0.815 61.255 62.300 -0.383 0.000 0.940 207 V CB 2.243 33.492 31.823 -0.958 0.000 1.021 207 V HN 0.850 nan 8.190 nan 0.000 0.426 208 E N 3.215 123.347 120.200 -0.113 0.000 2.222 208 E HA 0.663 5.014 4.350 0.001 0.000 0.267 208 E C -1.285 175.334 176.600 0.031 0.000 0.884 208 E CA -0.752 55.631 56.400 -0.028 0.000 0.764 208 E CB 2.597 32.275 29.700 -0.036 0.000 1.169 208 E HN 0.780 nan 8.360 nan 0.000 0.413 209 Q N 0.467 120.317 119.800 0.083 0.000 2.451 209 Q HA 0.740 5.081 4.340 0.001 0.000 0.281 209 Q C -0.783 175.274 176.000 0.094 0.000 1.099 209 Q CA -1.116 54.762 55.803 0.125 0.000 0.806 209 Q CB 1.745 30.617 28.738 0.222 0.000 1.419 209 Q HN 0.686 nan 8.270 nan 0.000 0.427 210 C N -1.392 117.963 119.300 0.092 0.000 2.707 210 C HA 0.891 5.352 4.460 0.001 0.000 0.313 210 C C -0.662 174.370 174.990 0.070 0.000 1.209 210 C CA -0.497 58.561 59.018 0.067 0.000 1.635 210 C CB 1.479 29.250 27.740 0.052 0.000 2.206 210 C HN 1.092 nan 8.230 nan 0.000 0.485 211 E N 1.365 121.594 120.200 0.047 0.000 2.314 211 E HA 0.694 5.045 4.350 0.001 0.000 0.272 211 E C -1.486 175.130 176.600 0.027 0.000 0.884 211 E CA -0.629 55.791 56.400 0.033 0.000 0.753 211 E CB 1.632 31.340 29.700 0.012 0.000 1.213 211 E HN 0.720 nan 8.360 nan 0.000 0.432 212 I N 2.406 122.987 120.570 0.019 0.000 2.406 212 I HA 0.579 4.750 4.170 0.001 0.000 0.290 212 I C -0.569 175.542 176.117 -0.012 0.000 0.999 212 I CA -0.718 60.592 61.300 0.017 0.000 1.124 212 I CB 0.988 38.999 38.000 0.020 0.000 1.289 212 I HN 0.559 nan 8.210 nan 0.000 0.441 213 A N 8.032 130.843 122.820 -0.015 0.000 2.385 213 A HA 0.845 5.165 4.320 0.001 0.000 0.290 213 A C -0.851 176.694 177.584 -0.064 0.000 1.094 213 A CA -0.394 51.608 52.037 -0.058 0.000 0.729 213 A CB 1.054 20.007 19.000 -0.078 0.000 1.194 213 A HN 0.615 nan 8.150 nan 0.000 0.442 214 I N 2.477 122.988 120.570 -0.097 0.000 2.468 214 I HA 0.469 4.640 4.170 0.001 0.000 0.285 214 I C 0.639 176.635 176.117 -0.202 0.000 1.039 214 I CA -0.614 60.614 61.300 -0.120 0.000 1.074 214 I CB 1.959 39.919 38.000 -0.066 0.000 1.228 214 I HN 0.756 nan 8.210 nan 0.000 0.436 215 A N 7.320 129.924 122.820 -0.359 0.000 2.462 215 A HA 0.622 4.943 4.320 0.001 0.000 0.243 215 A C -0.160 177.229 177.584 -0.324 0.000 1.076 215 A CA -0.080 51.676 52.037 -0.467 0.000 0.773 215 A CB 0.264 18.610 19.000 -1.088 0.000 1.010 215 A HN 0.636 nan 8.150 nan 0.000 0.493 216 R N 1.027 121.388 120.500 -0.231 0.000 2.750 216 R HA 0.356 4.697 4.340 0.001 0.000 0.281 216 R C -0.713 175.484 176.300 -0.172 0.000 0.972 216 R CA -0.715 55.274 56.100 -0.185 0.000 0.912 216 R CB 0.920 31.177 30.300 -0.071 0.000 1.187 216 R HN 0.864 nan 8.270 nan 0.000 0.464 217 H N 0.211 119.289 119.070 0.015 0.000 2.732 217 H HA 0.054 4.611 4.556 0.001 0.000 0.351 217 H C 0.133 175.484 175.328 0.037 0.000 1.090 217 H CA 0.309 56.380 56.048 0.038 0.000 1.431 217 H CB 1.092 30.868 29.762 0.024 0.000 1.447 217 H HN 0.319 nan 8.280 nan 0.000 0.582 218 S N 3.560 119.354 115.700 0.157 0.000 2.422 218 S HA 0.171 4.642 4.470 0.001 0.000 0.298 218 S C 0.931 175.585 174.600 0.090 0.000 1.118 218 S CA -0.914 57.345 58.200 0.099 0.000 1.083 218 S CB -0.153 63.095 63.200 0.079 0.000 0.971 218 S HN 0.508 nan 8.310 nan 0.000 0.478 219 L N 5.183 126.445 121.223 0.064 0.000 2.728 219 L HA 0.210 4.551 4.340 0.001 0.000 0.235 219 L C 0.491 177.376 176.870 0.025 0.000 1.197 219 L CA -0.161 54.703 54.840 0.040 0.000 0.992 219 L CB -0.242 41.833 42.059 0.027 0.000 1.263 219 L HN 0.535 nan 8.230 nan 0.000 0.484 220 L N 0.362 121.600 121.223 0.025 0.000 2.558 220 L HA 0.311 4.652 4.340 0.001 0.000 0.225 220 L C 1.308 178.181 176.870 0.006 0.000 1.128 220 L CA 0.475 55.323 54.840 0.013 0.000 0.868 220 L CB -0.989 41.076 42.059 0.011 0.000 1.006 220 L HN 0.378 nan 8.230 nan 0.000 0.454 221 G N 0.000 108.806 108.800 0.010 0.000 5.446 221 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 221 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 221 G CA 0.000 45.102 45.100 0.003 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925