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 2aky_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESIRMVLIGP PGAGKGTQAP NLQERFHAAH LATGDMLRSQ IAKGTQLGLE DATA SEQUENCE AKKIMDQGGL VSDDIMVNMI KDELTNNPAC KNGFILDGFP RTIPQAEKLD DATA SEQUENCE QMLKEQGTPL EKAIELKVDD ELLVARITGR LIHPASGRSY HKIFNPPKED DATA SEQUENCE MKDDVTGEAL VQRSDDNADA LKKRLAAYHA QTEPIVDFYK KTGIWAGVDA DATA SEQUENCE SQPPATVWAD ILNKLGKN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.748 176.600 0.247 0.000 1.382 3 E CA 0.000 56.587 56.400 0.311 0.000 0.976 3 E CB 0.000 29.833 29.700 0.222 0.000 0.812 4 S N -1.579 114.224 115.700 0.173 0.000 2.707 4 S HA 0.157 nan 4.470 nan 0.000 0.303 4 S C -1.705 172.809 174.600 -0.144 0.000 1.132 4 S CA -0.676 57.539 58.200 0.025 0.000 1.046 4 S CB 1.311 64.513 63.200 0.002 0.000 1.004 4 S HN -0.419 8.005 8.310 0.191 0.000 0.483 5 I N 2.931 123.336 120.570 -0.274 0.000 2.647 5 I HA 0.263 nan 4.170 nan 0.000 0.295 5 I C -2.141 173.702 176.117 -0.458 0.000 1.078 5 I CA -1.220 59.806 61.300 -0.458 0.000 1.048 5 I CB 4.051 41.539 38.000 -0.853 0.000 1.239 5 I HN 0.050 8.157 8.210 -0.173 0.000 0.421 6 R N 7.169 127.371 120.500 -0.497 0.000 2.388 6 R HA 0.752 nan 4.340 nan 0.000 0.314 6 R C -1.573 174.493 176.300 -0.391 0.000 0.959 6 R CA -1.113 54.535 56.100 -0.754 0.000 0.851 6 R CB 1.172 30.986 30.300 -0.810 0.000 1.168 6 R HN 0.054 8.314 8.270 -0.393 -0.226 0.472 7 M N -0.745 118.713 119.600 -0.236 0.000 2.569 7 M HA 0.819 nan 4.480 nan 0.000 0.279 7 M C -2.253 174.085 176.300 0.064 0.000 1.253 7 M CA -0.967 54.281 55.300 -0.088 0.000 0.867 7 M CB 4.716 37.236 32.600 -0.134 0.000 1.727 7 M HN 0.504 8.652 8.290 -0.236 0.000 0.467 8 V N -0.871 119.054 119.914 0.019 0.000 2.483 8 V HA 0.804 nan 4.120 nan 0.000 0.295 8 V C -1.267 174.866 176.094 0.064 0.000 1.035 8 V CA -1.181 61.166 62.300 0.078 0.000 0.896 8 V CB 1.190 33.032 31.823 0.033 0.000 0.986 8 V HN 0.302 8.450 8.190 -0.070 0.000 0.447 9 L N 5.392 126.683 121.223 0.114 0.000 2.272 9 L HA 0.747 nan 4.340 nan 0.000 0.289 9 L C -1.244 175.709 176.870 0.139 0.000 1.032 9 L CA -0.799 54.105 54.840 0.106 0.000 0.810 9 L CB 1.260 43.383 42.059 0.106 0.000 1.205 9 L HN 0.771 9.091 8.230 0.149 0.000 0.422 10 I N 3.012 123.674 120.570 0.153 0.000 2.474 10 I HA 0.443 nan 4.170 nan 0.000 0.294 10 I C -1.517 174.713 176.117 0.188 0.000 1.005 10 I CA -1.168 60.259 61.300 0.212 0.000 1.113 10 I CB 2.555 40.728 38.000 0.288 0.000 1.289 10 I HN 0.687 8.974 8.210 0.130 0.000 0.436 11 G N 2.190 111.089 108.800 0.164 0.000 2.579 11 G HA2 0.276 nan 3.960 nan 0.000 0.292 11 G HA3 0.276 nan 3.960 nan 0.000 0.292 11 G C -3.380 171.274 174.900 -0.408 0.000 1.484 11 G CA -1.244 43.852 45.100 -0.006 0.000 0.813 11 G HN -0.043 8.370 8.290 0.206 0.000 0.515 12 P HA 0.216 nan 4.420 nan 0.000 0.271 12 P C -1.736 175.286 177.300 -0.464 0.000 1.233 12 P CA -1.520 60.864 63.100 -1.192 0.000 0.789 12 P CB -0.922 30.273 31.700 -0.841 0.000 0.951 13 P HA -0.175 nan 4.420 nan 0.000 0.260 13 P C -0.013 177.240 177.300 -0.079 0.000 1.172 13 P CA 1.302 64.326 63.100 -0.127 0.000 0.760 13 P CB -0.243 31.413 31.700 -0.074 0.000 0.773 14 G N 2.460 111.241 108.800 -0.032 0.000 2.176 14 G HA2 -0.351 nan 3.960 nan 0.000 0.253 14 G HA3 -0.351 nan 3.960 nan 0.000 0.253 14 G C 0.528 175.430 174.900 0.004 0.000 0.979 14 G CA 0.536 45.643 45.100 0.010 0.000 0.641 14 G HN 0.137 8.411 8.290 -0.027 0.000 0.530 15 A N 0.574 123.372 122.820 -0.036 0.000 1.933 15 A HA -0.163 nan 4.320 nan 0.000 0.218 15 A C 0.043 177.624 177.584 -0.004 0.000 1.175 15 A CA 2.614 54.633 52.037 -0.029 0.000 0.628 15 A CB 0.151 19.116 19.000 -0.059 0.000 0.814 15 A HN -0.363 7.681 8.150 -0.071 0.064 0.444 16 G N -6.203 102.599 108.800 0.004 0.000 2.174 16 G HA2 -0.310 nan 3.960 nan 0.000 0.140 16 G HA3 -0.310 nan 3.960 nan 0.000 0.140 16 G C 0.511 175.415 174.900 0.007 0.000 1.031 16 G CA -0.307 44.798 45.100 0.008 0.000 0.728 16 G HN -0.036 8.255 8.290 0.001 0.000 0.496 17 K N 1.639 122.050 120.400 0.019 0.000 2.026 17 K HA -0.295 nan 4.320 nan 0.000 0.208 17 K C 1.396 178.006 176.600 0.017 0.000 1.048 17 K CA 3.018 59.326 56.287 0.035 0.000 0.929 17 K CB -0.181 32.361 32.500 0.070 0.000 0.713 17 K HN 0.310 8.571 8.250 0.018 0.000 0.439 18 G N -2.778 106.039 108.800 0.028 0.000 2.448 18 G HA2 -0.068 nan 3.960 nan 0.000 0.218 18 G HA3 -0.068 nan 3.960 nan 0.000 0.218 18 G C 0.553 175.419 174.900 -0.057 0.000 1.135 18 G CA 1.704 46.817 45.100 0.021 0.000 0.784 18 G HN 0.013 8.323 8.290 0.033 0.000 0.543 19 T N 1.805 116.322 114.554 -0.061 0.000 2.857 19 T HA -0.064 nan 4.350 nan 0.000 0.266 19 T C 1.822 176.430 174.700 -0.153 0.000 1.048 19 T CA 2.562 64.603 62.100 -0.098 0.000 1.139 19 T CB -0.349 68.485 68.868 -0.058 0.000 0.874 19 T HN -0.488 7.721 8.240 -0.029 0.013 0.455 20 Q N -0.426 119.296 119.800 -0.130 0.000 2.302 20 Q HA 0.062 nan 4.340 nan 0.000 0.202 20 Q C 1.882 177.732 176.000 -0.249 0.000 0.936 20 Q CA 1.285 56.986 55.803 -0.170 0.000 0.886 20 Q CB -0.235 28.492 28.738 -0.018 0.000 0.986 20 Q HN -0.339 7.883 8.270 -0.079 0.000 0.487 21 A N 0.605 123.276 122.820 -0.247 0.000 1.917 21 A HA -0.188 nan 4.320 nan 0.000 0.219 21 A C -0.973 176.366 177.584 -0.408 0.000 1.182 21 A CA 5.056 56.853 52.037 -0.400 0.000 0.633 21 A CB -2.443 16.061 19.000 -0.826 0.000 0.819 21 A HN 0.068 8.105 8.150 -0.188 0.000 0.448 22 P HA -0.241 nan 4.420 nan 0.000 0.216 22 P C 1.767 178.865 177.300 -0.338 0.000 1.150 22 P CA 3.217 66.148 63.100 -0.281 0.000 0.837 22 P CB -0.647 30.915 31.700 -0.231 0.000 0.786 23 N N -1.356 117.027 118.700 -0.527 0.000 2.084 23 N HA -0.229 nan 4.740 nan 0.000 0.190 23 N C 2.427 177.579 175.510 -0.598 0.000 1.030 23 N CA 3.020 55.542 53.050 -0.881 0.000 0.849 23 N CB -0.601 36.751 38.487 -1.893 0.000 1.012 23 N HN -0.714 7.260 8.380 -0.519 0.095 0.423 24 L N 0.256 121.287 121.223 -0.320 0.000 2.093 24 L HA -0.358 nan 4.340 nan 0.000 0.208 24 L C 2.121 179.079 176.870 0.147 0.000 1.085 24 L CA 3.360 58.305 54.840 0.176 0.000 0.755 24 L CB -0.376 41.813 42.059 0.218 0.000 0.904 24 L HN -0.206 7.791 8.230 -0.388 0.000 0.435 25 Q N -1.117 118.665 119.800 -0.031 0.000 2.046 25 Q HA -0.350 nan 4.340 nan 0.000 0.200 25 Q C 2.500 178.443 176.000 -0.096 0.000 0.975 25 Q CA 3.458 59.255 55.803 -0.010 0.000 0.836 25 Q CB -0.138 28.576 28.738 -0.041 0.000 0.896 25 Q HN 0.227 8.343 8.270 -0.127 0.077 0.428 26 E N -0.792 119.301 120.200 -0.179 0.000 2.038 26 E HA -0.304 nan 4.350 nan 0.000 0.195 26 E C 2.860 179.210 176.600 -0.418 0.000 1.000 26 E CA 2.980 59.215 56.400 -0.274 0.000 0.803 26 E CB -0.105 29.463 29.700 -0.219 0.000 0.750 26 E HN -0.154 7.988 8.360 -0.185 0.107 0.448 27 R N -0.796 119.519 120.500 -0.310 0.000 2.092 27 R HA -0.210 nan 4.340 nan 0.000 0.231 27 R C 2.285 178.256 176.300 -0.549 0.000 1.119 27 R CA 2.351 58.184 56.100 -0.444 0.000 0.970 27 R CB 0.144 30.154 30.300 -0.482 0.000 0.864 27 R HN -0.314 7.821 8.270 -0.224 0.000 0.440 28 F N -6.626 113.267 119.950 -0.096 0.000 2.682 28 F HA 0.110 nan 4.527 nan 0.000 0.308 28 F C -0.664 175.147 175.800 0.018 0.000 1.093 28 F CA -0.341 57.642 58.000 -0.029 0.000 1.244 28 F CB 1.010 40.011 39.000 0.001 0.000 1.052 28 F HN -0.415 7.854 8.300 -0.050 0.000 0.573 29 H N -3.652 115.510 119.070 0.152 0.000 2.690 29 H HA -0.399 nan 4.556 nan 0.000 0.309 29 H C -1.285 174.113 175.328 0.116 0.000 1.138 29 H CA 0.487 56.596 56.048 0.103 0.000 1.142 29 H CB -2.359 27.445 29.762 0.070 0.000 1.410 29 H HN -0.360 7.710 8.280 -0.255 0.056 0.409 30 A N -3.608 119.338 122.820 0.210 0.000 2.279 30 A HA 0.126 nan 4.320 nan 0.000 0.303 30 A C -1.472 176.218 177.584 0.176 0.000 1.108 30 A CA -1.222 50.914 52.037 0.166 0.000 0.830 30 A CB 1.732 20.800 19.000 0.114 0.000 1.106 30 A HN -0.634 7.615 8.150 0.206 0.024 0.493 31 A N -0.054 122.880 122.820 0.190 0.000 2.401 31 A HA 0.063 nan 4.320 nan 0.000 0.259 31 A C -1.283 176.446 177.584 0.242 0.000 1.103 31 A CA -0.125 52.026 52.037 0.190 0.000 0.789 31 A CB 1.107 20.206 19.000 0.164 0.000 1.035 31 A HN -0.018 8.250 8.150 0.196 0.000 0.491 32 H N 4.980 124.104 119.070 0.090 0.000 2.690 32 H HA 0.355 nan 4.556 nan 0.000 0.289 32 H C -1.111 174.253 175.328 0.059 0.000 1.089 32 H CA -2.143 53.952 56.048 0.078 0.000 1.299 32 H CB 0.578 30.370 29.762 0.050 0.000 1.405 32 H HN 0.362 8.783 8.280 0.235 0.000 0.463 33 L N 8.955 130.167 121.223 -0.017 0.000 2.297 33 L HA 0.236 nan 4.340 nan 0.000 0.277 33 L C -2.096 174.660 176.870 -0.190 0.000 1.040 33 L CA -1.091 53.671 54.840 -0.131 0.000 0.867 33 L CB -0.001 42.008 42.059 -0.083 0.000 1.244 33 L HN 0.741 8.968 8.230 0.173 0.107 0.433 34 A N 4.333 126.948 122.820 -0.343 0.000 2.267 34 A HA 0.592 nan 4.320 nan 0.000 0.315 34 A C 0.422 177.942 177.584 -0.106 0.000 1.297 34 A CA -1.226 50.672 52.037 -0.233 0.000 0.865 34 A CB 1.530 20.303 19.000 -0.378 0.000 1.165 34 A HN 0.272 8.197 8.150 -0.374 0.000 0.513 35 T N 1.460 116.003 114.554 -0.018 0.000 2.951 35 T HA -0.208 nan 4.350 nan 0.000 0.268 35 T C 1.893 176.597 174.700 0.007 0.000 1.073 35 T CA 3.653 65.756 62.100 0.005 0.000 1.134 35 T CB -0.189 68.736 68.868 0.095 0.000 0.884 35 T HN 0.039 8.299 8.240 0.033 0.000 0.479 36 G N 1.364 110.173 108.800 0.014 0.000 2.421 36 G HA2 -0.403 nan 3.960 nan 0.000 0.216 36 G HA3 -0.403 nan 3.960 nan 0.000 0.216 36 G C 0.206 175.100 174.900 -0.010 0.000 1.171 36 G CA 2.251 47.357 45.100 0.011 0.000 0.775 36 G HN 0.114 8.420 8.290 0.027 0.000 0.543 37 D N 2.003 122.386 120.400 -0.029 0.000 2.117 37 D HA -0.254 nan 4.640 nan 0.000 0.197 37 D C 2.216 178.489 176.300 -0.045 0.000 0.987 37 D CA 3.386 57.361 54.000 -0.041 0.000 0.829 37 D CB -0.471 40.289 40.800 -0.067 0.000 0.961 37 D HN -0.258 8.090 8.370 -0.037 0.000 0.460 38 M N 0.036 119.604 119.600 -0.054 0.000 2.080 38 M HA -0.439 nan 4.480 nan 0.000 0.260 38 M C 2.367 178.646 176.300 -0.034 0.000 1.068 38 M CA 4.369 59.639 55.300 -0.051 0.000 1.109 38 M CB 0.142 32.705 32.600 -0.063 0.000 1.342 38 M HN -0.231 8.020 8.290 -0.065 0.000 0.405 39 L N -1.821 119.389 121.223 -0.023 0.000 2.046 39 L HA -0.440 nan 4.340 nan 0.000 0.208 39 L C 2.167 179.028 176.870 -0.015 0.000 1.077 39 L CA 3.097 57.929 54.840 -0.013 0.000 0.747 39 L CB -0.726 41.332 42.059 -0.002 0.000 0.896 39 L HN 0.139 8.357 8.230 -0.020 0.000 0.432 40 R N -1.504 118.986 120.500 -0.017 0.000 2.148 40 R HA -0.342 nan 4.340 nan 0.000 0.227 40 R C 2.860 179.145 176.300 -0.024 0.000 1.103 40 R CA 3.437 59.526 56.100 -0.018 0.000 0.983 40 R CB -0.223 30.065 30.300 -0.019 0.000 0.874 40 R HN 0.113 8.305 8.270 -0.017 0.068 0.451 41 S N 0.936 116.619 115.700 -0.028 0.000 2.368 41 S HA -0.270 nan 4.470 nan 0.000 0.224 41 S C 2.193 176.778 174.600 -0.024 0.000 1.029 41 S CA 3.836 62.018 58.200 -0.029 0.000 0.988 41 S CB -0.613 62.567 63.200 -0.033 0.000 0.838 41 S HN 0.074 8.365 8.310 -0.031 0.000 0.462 42 Q N 1.419 121.206 119.800 -0.022 0.000 2.061 42 Q HA -0.286 nan 4.340 nan 0.000 0.204 42 Q C 2.627 178.618 176.000 -0.015 0.000 0.984 42 Q CA 2.786 58.578 55.803 -0.018 0.000 0.846 42 Q CB -0.383 28.345 28.738 -0.016 0.000 0.902 42 Q HN -0.531 7.652 8.270 -0.024 0.073 0.421 43 I N -1.029 119.533 120.570 -0.014 0.000 2.264 43 I HA -0.458 nan 4.170 nan 0.000 0.248 43 I C 2.440 178.549 176.117 -0.013 0.000 1.111 43 I CA 3.395 64.688 61.300 -0.012 0.000 1.382 43 I CB -0.369 37.625 38.000 -0.010 0.000 1.060 43 I HN -0.076 8.126 8.210 -0.014 0.000 0.418 44 A N -0.799 122.011 122.820 -0.017 0.000 2.014 44 A HA -0.156 nan 4.320 nan 0.000 0.218 44 A C 1.144 178.718 177.584 -0.015 0.000 1.163 44 A CA 2.545 54.571 52.037 -0.018 0.000 0.652 44 A CB -0.416 18.569 19.000 -0.024 0.000 0.808 44 A HN -0.206 7.840 8.150 -0.019 0.092 0.449 45 K N -3.459 116.932 120.400 -0.015 0.000 2.459 45 K HA 0.000 nan 4.320 nan 0.000 0.193 45 K C 0.046 176.640 176.600 -0.011 0.000 1.030 45 K CA -0.105 56.174 56.287 -0.013 0.000 1.026 45 K CB 0.180 32.672 32.500 -0.014 0.000 0.809 45 K HN -0.096 8.144 8.250 -0.017 0.000 0.504 46 G N -0.331 108.462 108.800 -0.010 0.000 2.160 46 G HA2 -0.373 nan 3.960 nan 0.000 0.251 46 G HA3 -0.373 nan 3.960 nan 0.000 0.251 46 G C 0.137 175.032 174.900 -0.008 0.000 1.008 46 G CA 0.040 45.135 45.100 -0.008 0.000 0.724 46 G HN -0.519 7.575 8.290 -0.011 0.189 0.514 47 T N -2.449 112.100 114.554 -0.009 0.000 2.860 47 T HA 0.051 nan 4.350 nan 0.000 0.299 47 T C 0.350 175.045 174.700 -0.008 0.000 1.045 47 T CA -1.274 60.820 62.100 -0.009 0.000 1.071 47 T CB 1.960 70.821 68.868 -0.011 0.000 0.985 47 T HN -0.461 7.746 8.240 -0.010 0.026 0.537 48 Q N 2.659 122.455 119.800 -0.007 0.000 2.135 48 Q HA -0.297 nan 4.340 nan 0.000 0.204 48 Q C 1.975 177.972 176.000 -0.005 0.000 0.981 48 Q CA 3.450 59.250 55.803 -0.006 0.000 0.856 48 Q CB -0.490 28.245 28.738 -0.005 0.000 0.902 48 Q HN 0.515 8.781 8.270 -0.007 0.000 0.425 49 L N -2.305 118.914 121.223 -0.007 0.000 2.046 49 L HA -0.169 nan 4.340 nan 0.000 0.208 49 L C 1.482 178.349 176.870 -0.006 0.000 1.077 49 L CA 2.868 57.704 54.840 -0.006 0.000 0.747 49 L CB -0.851 41.203 42.059 -0.009 0.000 0.896 49 L HN -0.170 8.056 8.230 -0.008 0.000 0.432 50 G N -1.785 107.010 108.800 -0.008 0.000 2.422 50 G HA2 -0.327 nan 3.960 nan 0.000 0.218 50 G HA3 -0.327 nan 3.960 nan 0.000 0.218 50 G C 1.259 176.156 174.900 -0.005 0.000 1.146 50 G CA 2.100 47.196 45.100 -0.008 0.000 0.769 50 G HN -0.479 7.701 8.290 -0.009 0.105 0.547 51 L N 0.497 121.717 121.223 -0.005 0.000 2.109 51 L HA -0.303 nan 4.340 nan 0.000 0.207 51 L C 2.434 179.302 176.870 -0.002 0.000 1.086 51 L CA 2.633 57.471 54.840 -0.004 0.000 0.760 51 L CB -0.180 41.877 42.059 -0.004 0.000 0.910 51 L HN 0.187 8.413 8.230 -0.006 0.000 0.437 52 E N -0.488 119.711 120.200 -0.002 0.000 2.216 52 E HA -0.229 nan 4.350 nan 0.000 0.192 52 E C 1.967 178.568 176.600 0.001 0.000 0.988 52 E CA 2.554 58.954 56.400 -0.000 0.000 0.834 52 E CB -0.230 29.470 29.700 -0.000 0.000 0.772 52 E HN -0.167 8.192 8.360 -0.003 0.000 0.479 53 A N 0.332 123.152 122.820 0.001 0.000 1.930 53 A HA -0.250 nan 4.320 nan 0.000 0.217 53 A C 1.625 179.211 177.584 0.003 0.000 1.175 53 A CA 2.878 54.916 52.037 0.003 0.000 0.627 53 A CB -0.810 18.192 19.000 0.002 0.000 0.815 53 A HN 0.399 8.548 8.150 -0.001 0.000 0.443 54 K N -2.015 118.386 120.400 0.001 0.000 2.063 54 K HA -0.368 nan 4.320 nan 0.000 0.208 54 K C 1.978 178.580 176.600 0.003 0.000 1.048 54 K CA 3.865 60.153 56.287 0.001 0.000 0.928 54 K CB -0.223 32.276 32.500 -0.001 0.000 0.713 54 K HN -0.173 8.077 8.250 -0.000 0.000 0.442 55 K N -2.794 117.607 120.400 0.002 0.000 2.097 55 K HA -0.264 nan 4.320 nan 0.000 0.206 55 K C 2.643 179.245 176.600 0.005 0.000 1.049 55 K CA 2.999 59.288 56.287 0.003 0.000 0.933 55 K CB -0.383 32.119 32.500 0.002 0.000 0.717 55 K HN -0.522 7.714 8.250 0.002 0.015 0.442 56 I N -0.433 120.140 120.570 0.006 0.000 2.353 56 I HA -0.429 nan 4.170 nan 0.000 0.248 56 I C 1.739 177.862 176.117 0.009 0.000 1.119 56 I CA 3.282 64.586 61.300 0.007 0.000 1.417 56 I CB -0.017 37.987 38.000 0.007 0.000 1.078 56 I HN -0.916 7.297 8.210 0.005 0.000 0.421 57 M N -0.080 119.525 119.600 0.009 0.000 2.132 57 M HA -0.437 nan 4.480 nan 0.000 0.263 57 M C 2.524 178.830 176.300 0.011 0.000 1.065 57 M CA 4.550 59.857 55.300 0.011 0.000 1.122 57 M CB -0.121 32.485 32.600 0.010 0.000 1.365 57 M HN 0.167 8.462 8.290 0.008 0.000 0.411 58 D N -2.294 118.111 120.400 0.008 0.000 2.348 58 D HA -0.140 nan 4.640 nan 0.000 0.216 58 D C 1.126 177.432 176.300 0.009 0.000 0.970 58 D CA 2.200 56.205 54.000 0.008 0.000 0.889 58 D CB -0.792 40.012 40.800 0.005 0.000 0.912 58 D HN -0.161 8.213 8.370 0.007 0.000 0.524 59 Q N -3.447 116.359 119.800 0.010 0.000 2.319 59 Q HA 0.136 nan 4.340 nan 0.000 0.202 59 Q C 0.962 176.970 176.000 0.014 0.000 0.896 59 Q CA -0.517 55.293 55.803 0.011 0.000 0.942 59 Q CB 0.938 29.682 28.738 0.010 0.000 1.083 59 Q HN -0.758 7.357 8.270 0.009 0.161 0.510 60 G N -1.198 107.611 108.800 0.015 0.000 2.160 60 G HA2 -0.399 nan 3.960 nan 0.000 0.251 60 G HA3 -0.399 nan 3.960 nan 0.000 0.251 60 G C -0.555 174.356 174.900 0.019 0.000 1.008 60 G CA 0.227 45.338 45.100 0.019 0.000 0.724 60 G HN 0.130 8.240 8.290 0.014 0.188 0.514 61 G N -2.090 106.719 108.800 0.015 0.000 2.557 61 G HA2 0.314 nan 3.960 nan 0.000 0.292 61 G HA3 0.314 nan 3.960 nan 0.000 0.292 61 G C -1.132 173.777 174.900 0.014 0.000 1.237 61 G CA -1.785 43.322 45.100 0.013 0.000 0.978 61 G HN -0.301 7.973 8.290 0.014 0.024 0.498 62 L N -0.738 120.491 121.223 0.009 0.000 2.329 62 L HA 0.182 nan 4.340 nan 0.000 0.279 62 L C 0.279 177.155 176.870 0.009 0.000 1.014 62 L CA -0.693 54.152 54.840 0.009 0.000 0.814 62 L CB 1.704 43.763 42.059 -0.001 0.000 1.257 62 L HN 0.106 8.340 8.230 0.006 0.000 0.424 63 V N 2.535 122.459 119.914 0.016 0.000 2.924 63 V HA 0.095 nan 4.120 nan 0.000 0.305 63 V C -0.080 176.026 176.094 0.019 0.000 1.073 63 V CA -0.831 61.480 62.300 0.018 0.000 1.098 63 V CB 0.405 32.242 31.823 0.024 0.000 1.000 63 V HN 0.059 8.262 8.190 0.022 0.000 0.484 64 S N 2.680 118.390 115.700 0.016 0.000 2.558 64 S HA -0.175 nan 4.470 nan 0.000 0.293 64 S C 1.004 175.621 174.600 0.027 0.000 1.292 64 S CA 0.104 58.312 58.200 0.014 0.000 1.063 64 S CB 1.340 64.547 63.200 0.011 0.000 0.831 64 S HN 0.259 8.577 8.310 0.013 0.000 0.499 65 D N 7.650 128.061 120.400 0.019 0.000 2.123 65 D HA -0.312 nan 4.640 nan 0.000 0.196 65 D C 1.657 177.991 176.300 0.057 0.000 0.992 65 D CA 3.487 57.507 54.000 0.034 0.000 0.833 65 D CB -0.334 40.467 40.800 0.002 0.000 0.954 65 D HN 0.456 8.829 8.370 0.005 0.000 0.455 66 D N -0.439 119.981 120.400 0.033 0.000 2.097 66 D HA -0.216 nan 4.640 nan 0.000 0.195 66 D C 2.461 178.778 176.300 0.029 0.000 0.989 66 D CA 3.166 57.182 54.000 0.028 0.000 0.827 66 D CB -0.344 40.465 40.800 0.014 0.000 0.966 66 D HN -0.597 7.771 8.370 0.021 0.014 0.456 67 I N -0.063 120.523 120.570 0.026 0.000 2.226 67 I HA -0.511 nan 4.170 nan 0.000 0.245 67 I C 2.085 178.217 176.117 0.025 0.000 1.100 67 I CA 3.518 64.829 61.300 0.018 0.000 1.374 67 I CB 0.043 38.052 38.000 0.015 0.000 1.057 67 I HN -0.809 7.416 8.210 0.025 0.000 0.413 68 M N -1.271 118.373 119.600 0.073 0.000 2.156 68 M HA -0.200 nan 4.480 nan 0.000 0.264 68 M C 2.666 179.017 176.300 0.086 0.000 1.067 68 M CA 1.697 57.073 55.300 0.127 0.000 1.131 68 M CB -1.550 31.215 32.600 0.276 0.000 1.368 68 M HN -0.468 7.794 8.290 0.080 0.076 0.416 69 V N 0.614 120.622 119.914 0.157 0.000 2.343 69 V HA -0.535 nan 4.120 nan 0.000 0.247 69 V C 1.926 177.986 176.094 -0.056 0.000 1.051 69 V CA 4.970 67.322 62.300 0.087 0.000 1.036 69 V CB -1.305 30.596 31.823 0.131 0.000 0.654 69 V HN 0.748 9.041 8.190 0.172 0.000 0.451 70 N N -0.738 117.942 118.700 -0.034 0.000 2.120 70 N HA -0.285 nan 4.740 nan 0.000 0.188 70 N C 2.052 177.506 175.510 -0.093 0.000 1.024 70 N CA 2.874 55.893 53.050 -0.052 0.000 0.852 70 N CB -0.445 38.024 38.487 -0.029 0.000 1.003 70 N HN -0.308 8.072 8.380 0.000 0.000 0.424 71 M N 1.068 120.604 119.600 -0.106 0.000 2.080 71 M HA -0.353 nan 4.480 nan 0.000 0.260 71 M C 2.017 178.192 176.300 -0.209 0.000 1.068 71 M CA 4.113 59.334 55.300 -0.132 0.000 1.109 71 M CB 0.193 32.723 32.600 -0.116 0.000 1.342 71 M HN -0.369 7.874 8.290 -0.078 0.000 0.405 72 I N -1.384 118.984 120.570 -0.336 0.000 2.406 72 I HA -0.384 nan 4.170 nan 0.000 0.249 72 I C 1.585 177.511 176.117 -0.319 0.000 1.122 72 I CA 1.684 62.706 61.300 -0.463 0.000 1.431 72 I CB -1.259 36.156 38.000 -0.974 0.000 1.087 72 I HN -0.280 7.719 8.210 -0.352 0.000 0.424 73 K N 1.141 121.400 120.400 -0.235 0.000 2.074 73 K HA -0.479 nan 4.320 nan 0.000 0.209 73 K C 2.154 178.682 176.600 -0.121 0.000 1.048 73 K CA 4.189 60.388 56.287 -0.147 0.000 0.926 73 K CB -0.275 32.171 32.500 -0.091 0.000 0.713 73 K HN 0.332 8.441 8.250 -0.236 0.000 0.444 74 D N -1.494 118.837 120.400 -0.114 0.000 2.144 74 D HA -0.199 nan 4.640 nan 0.000 0.200 74 D C 2.567 178.811 176.300 -0.093 0.000 0.978 74 D CA 3.460 57.408 54.000 -0.087 0.000 0.833 74 D CB -0.567 40.189 40.800 -0.074 0.000 0.961 74 D HN -0.349 7.950 8.370 -0.118 0.000 0.470 75 E N 0.221 120.344 120.200 -0.127 0.000 2.106 75 E HA -0.195 nan 4.350 nan 0.000 0.192 75 E C 2.879 179.407 176.600 -0.120 0.000 0.984 75 E CA 2.556 58.883 56.400 -0.121 0.000 0.806 75 E CB -0.111 29.497 29.700 -0.154 0.000 0.750 75 E HN -0.726 7.542 8.360 -0.153 0.000 0.458 76 L N -1.082 120.041 121.223 -0.166 0.000 2.056 76 L HA -0.286 nan 4.340 nan 0.000 0.207 76 L C 2.353 179.181 176.870 -0.070 0.000 1.078 76 L CA 3.109 57.857 54.840 -0.153 0.000 0.749 76 L CB -0.286 41.645 42.059 -0.214 0.000 0.901 76 L HN 0.452 8.561 8.230 -0.201 0.000 0.433 77 T N -0.917 113.598 114.554 -0.065 0.000 2.668 77 T HA -0.181 nan 4.350 nan 0.000 0.262 77 T C 1.156 175.842 174.700 -0.023 0.000 1.045 77 T CA 2.816 64.895 62.100 -0.035 0.000 1.152 77 T CB 0.211 69.057 68.868 -0.037 0.000 0.864 77 T HN -0.044 8.144 8.240 -0.087 0.000 0.419 78 N N -2.601 116.081 118.700 -0.029 0.000 2.177 78 N HA 0.040 nan 4.740 nan 0.000 0.218 78 N C -0.746 174.755 175.510 -0.016 0.000 1.182 78 N CA -0.074 52.965 53.050 -0.019 0.000 0.882 78 N CB 1.369 39.844 38.487 -0.020 0.000 1.052 78 N HN -0.035 8.320 8.380 -0.043 0.000 0.519 79 N N 3.063 121.751 118.700 -0.019 0.000 2.414 79 N HA 0.342 nan 4.740 nan 0.000 0.256 79 N C -0.699 174.818 175.510 0.012 0.000 1.029 79 N CA -3.015 50.030 53.050 -0.008 0.000 0.948 79 N CB 0.889 39.365 38.487 -0.017 0.000 1.102 79 N HN -0.377 7.985 8.380 -0.030 0.000 0.496 80 P HA -0.160 nan 4.420 nan 0.000 0.216 80 P C 0.394 177.720 177.300 0.042 0.000 1.150 80 P CA 1.968 65.084 63.100 0.026 0.000 0.837 80 P CB 0.299 32.011 31.700 0.019 0.000 0.786 81 A N -2.922 119.926 122.820 0.047 0.000 2.019 81 A HA -0.156 nan 4.320 nan 0.000 0.219 81 A C 1.762 179.407 177.584 0.102 0.000 1.164 81 A CA 2.485 54.563 52.037 0.069 0.000 0.644 81 A CB -0.618 18.423 19.000 0.069 0.000 0.805 81 A HN -0.062 8.352 8.150 0.036 -0.242 0.449 82 C N -3.435 115.928 119.300 0.106 0.000 2.573 82 C HA -0.000 nan 4.460 nan 0.000 0.273 82 C C 0.361 175.461 174.990 0.183 0.000 1.346 82 C CA 0.244 59.371 59.018 0.180 0.000 1.702 82 C CB -2.180 25.638 27.740 0.130 0.000 1.751 82 C HN -0.653 7.584 8.230 0.073 0.037 0.583 83 K N 0.540 121.008 120.400 0.113 0.000 2.243 83 K HA -0.026 nan 4.320 nan 0.000 0.201 83 K C 0.627 177.272 176.600 0.074 0.000 1.051 83 K CA 1.854 58.194 56.287 0.088 0.000 0.970 83 K CB -0.155 32.380 32.500 0.059 0.000 0.755 83 K HN -0.189 7.937 8.250 0.091 0.178 0.465 84 N N -2.181 116.565 118.700 0.078 0.000 2.270 84 N HA -0.062 nan 4.740 nan 0.000 0.181 84 N C 0.086 175.616 175.510 0.034 0.000 1.016 84 N CA 1.407 54.497 53.050 0.066 0.000 0.870 84 N CB 0.970 39.514 38.487 0.095 0.000 0.979 84 N HN -0.676 7.757 8.380 0.087 0.000 0.431 85 G N -4.488 104.334 108.800 0.036 0.000 2.369 85 G HA2 -0.025 nan 3.960 nan 0.000 0.295 85 G HA3 -0.025 nan 3.960 nan 0.000 0.295 85 G C -2.998 171.895 174.900 -0.011 0.000 1.298 85 G CA -0.256 44.768 45.100 -0.128 0.000 0.940 85 G HN -0.830 7.507 8.290 0.107 0.017 0.536 86 F N -5.014 114.952 119.950 0.027 0.000 2.678 86 F HA 0.927 nan 4.527 nan 0.000 0.308 86 F C -2.510 173.317 175.800 0.045 0.000 1.118 86 F CA -2.118 55.909 58.000 0.045 0.000 0.959 86 F CB 3.063 42.085 39.000 0.036 0.000 1.305 86 F HN 0.377 8.240 8.300 -0.729 0.000 0.443 87 I N -0.101 120.666 120.570 0.329 0.000 2.354 87 I HA 0.455 nan 4.170 nan 0.000 0.286 87 I C -1.155 175.173 176.117 0.350 0.000 1.007 87 I CA -1.037 60.429 61.300 0.277 0.000 1.167 87 I CB 0.988 39.111 38.000 0.206 0.000 1.320 87 I HN 1.051 9.356 8.210 0.344 0.111 0.458 88 L N 8.184 129.613 121.223 0.343 0.000 2.319 88 L HA 0.216 nan 4.340 nan 0.000 0.280 88 L C -1.648 175.368 176.870 0.243 0.000 1.099 88 L CA -0.043 54.958 54.840 0.269 0.000 0.828 88 L CB 0.222 42.457 42.059 0.293 0.000 1.150 88 L HN 0.965 9.408 8.230 0.355 0.000 0.442 89 D N 3.308 123.840 120.400 0.219 0.000 2.440 89 D HA 0.320 nan 4.640 nan 0.000 0.252 89 D C -0.237 176.163 176.300 0.166 0.000 1.180 89 D CA -0.989 53.140 54.000 0.215 0.000 0.894 89 D CB 1.380 42.390 40.800 0.349 0.000 1.111 89 D HN 0.399 8.871 8.370 0.170 0.000 0.544 90 G N 4.524 113.423 108.800 0.165 0.000 2.176 90 G HA2 -0.397 nan 3.960 nan 0.000 0.232 90 G HA3 -0.397 nan 3.960 nan 0.000 0.232 90 G C -2.639 172.364 174.900 0.173 0.000 0.986 90 G CA 0.646 45.833 45.100 0.144 0.000 0.643 90 G HN -0.111 8.281 8.290 0.170 0.000 0.522 91 F N -0.001 119.985 119.950 0.060 0.000 2.561 91 F HA 0.512 nan 4.527 nan 0.000 0.313 91 F C -3.125 172.724 175.800 0.083 0.000 1.126 91 F CA -3.603 54.424 58.000 0.045 0.000 0.918 91 F CB 3.492 42.496 39.000 0.008 0.000 1.199 91 F HN -0.645 7.755 8.300 0.262 0.057 0.444 92 P HA 0.157 nan 4.420 nan 0.000 0.274 92 P C -1.863 175.208 177.300 -0.382 0.000 1.237 92 P CA -0.406 62.189 63.100 -0.843 0.000 0.793 92 P CB 1.161 32.505 31.700 -0.593 0.000 0.977 93 R N -1.836 118.427 120.500 -0.395 0.000 2.487 93 R HA 0.257 nan 4.340 nan 0.000 0.272 93 R C -1.030 175.154 176.300 -0.194 0.000 0.928 93 R CA 0.303 56.293 56.100 -0.183 0.000 1.077 93 R CB 2.623 32.866 30.300 -0.095 0.000 1.265 93 R HN 0.198 8.427 8.270 -0.572 -0.303 0.537 94 T N -7.584 106.812 114.554 -0.264 0.000 2.883 94 T HA 0.422 nan 4.350 nan 0.000 0.296 94 T C 0.203 174.725 174.700 -0.296 0.000 1.117 94 T CA -2.555 59.408 62.100 -0.229 0.000 1.006 94 T CB 3.639 72.406 68.868 -0.168 0.000 1.191 94 T HN -0.949 7.078 8.240 -0.355 0.000 0.508 95 I N 0.645 121.054 120.570 -0.268 0.000 2.208 95 I HA -0.210 nan 4.170 nan 0.000 0.245 95 I C -0.551 175.388 176.117 -0.297 0.000 1.097 95 I CA 3.896 64.999 61.300 -0.328 0.000 1.363 95 I CB -3.057 34.811 38.000 -0.220 0.000 1.051 95 I HN 0.794 8.875 8.210 -0.214 0.000 0.413 96 P HA -0.205 nan 4.420 nan 0.000 0.217 96 P C 1.764 178.974 177.300 -0.149 0.000 1.150 96 P CA 3.131 66.148 63.100 -0.137 0.000 0.832 96 P CB -0.413 31.234 31.700 -0.088 0.000 0.787 97 Q N -2.442 117.229 119.800 -0.216 0.000 2.167 97 Q HA -0.313 nan 4.340 nan 0.000 0.202 97 Q C 2.357 178.178 176.000 -0.299 0.000 0.970 97 Q CA 3.062 58.703 55.803 -0.270 0.000 0.855 97 Q CB -0.378 28.014 28.738 -0.578 0.000 0.911 97 Q HN -0.419 7.710 8.270 -0.234 0.000 0.438 98 A N 0.180 122.758 122.820 -0.404 0.000 1.872 98 A HA -0.269 nan 4.320 nan 0.000 0.214 98 A C 2.187 179.565 177.584 -0.344 0.000 1.187 98 A CA 3.146 54.891 52.037 -0.488 0.000 0.614 98 A CB -0.927 17.477 19.000 -0.993 0.000 0.826 98 A HN -0.136 7.636 8.150 -0.429 0.120 0.442 99 E N -1.112 118.904 120.200 -0.305 0.000 2.077 99 E HA -0.406 nan 4.350 nan 0.000 0.193 99 E C 2.734 179.364 176.600 0.050 0.000 0.989 99 E CA 3.301 59.683 56.400 -0.031 0.000 0.800 99 E CB -0.109 29.581 29.700 -0.017 0.000 0.746 99 E HN 0.132 8.260 8.360 -0.387 0.000 0.452 100 K N -0.991 119.424 120.400 0.024 0.000 2.148 100 K HA -0.258 nan 4.320 nan 0.000 0.204 100 K C 2.518 179.187 176.600 0.115 0.000 1.050 100 K CA 2.960 59.289 56.287 0.069 0.000 0.942 100 K CB -0.111 32.431 32.500 0.070 0.000 0.724 100 K HN -0.321 7.912 8.250 -0.028 0.000 0.446 101 L N 0.057 121.373 121.223 0.155 0.000 2.056 101 L HA -0.343 nan 4.340 nan 0.000 0.207 101 L C 0.977 177.961 176.870 0.190 0.000 1.078 101 L CA 3.039 58.007 54.840 0.214 0.000 0.749 101 L CB -0.340 41.906 42.059 0.311 0.000 0.901 101 L HN -0.245 8.053 8.230 0.115 0.000 0.433 102 D N -1.642 118.883 120.400 0.207 0.000 2.123 102 D HA -0.432 nan 4.640 nan 0.000 0.196 102 D C 2.048 178.446 176.300 0.163 0.000 0.992 102 D CA 3.684 57.827 54.000 0.237 0.000 0.833 102 D CB 0.041 41.036 40.800 0.325 0.000 0.954 102 D HN -0.286 8.198 8.370 0.190 0.000 0.455 103 Q N -0.942 118.936 119.800 0.130 0.000 2.096 103 Q HA -0.171 nan 4.340 nan 0.000 0.197 103 Q C 2.323 178.371 176.000 0.080 0.000 0.964 103 Q CA 2.319 58.178 55.803 0.094 0.000 0.838 103 Q CB -0.200 28.584 28.738 0.076 0.000 0.906 103 Q HN -0.582 7.768 8.270 0.133 0.000 0.444 104 M N 0.412 120.060 119.600 0.080 0.000 2.080 104 M HA -0.418 nan 4.480 nan 0.000 0.260 104 M C 2.497 178.838 176.300 0.069 0.000 1.068 104 M CA 4.586 59.922 55.300 0.059 0.000 1.109 104 M CB 0.126 32.752 32.600 0.043 0.000 1.342 104 M HN -0.157 8.187 8.290 0.090 0.000 0.405 105 L N -3.183 118.100 121.223 0.100 0.000 2.313 105 L HA -0.293 nan 4.340 nan 0.000 0.214 105 L C 1.619 178.550 176.870 0.102 0.000 1.119 105 L CA 2.362 57.274 54.840 0.120 0.000 0.809 105 L CB -0.841 41.324 42.059 0.176 0.000 0.933 105 L HN 0.117 8.418 8.230 0.118 0.000 0.449 106 K N 0.619 121.075 120.400 0.092 0.000 2.025 106 K HA -0.314 nan 4.320 nan 0.000 0.207 106 K C 2.899 179.533 176.600 0.058 0.000 1.049 106 K CA 3.343 59.674 56.287 0.073 0.000 0.933 106 K CB -0.387 32.155 32.500 0.071 0.000 0.714 106 K HN -0.315 7.897 8.250 0.101 0.099 0.438 107 E N -0.546 119.686 120.200 0.053 0.000 2.150 107 E HA -0.247 nan 4.350 nan 0.000 0.193 107 E C 1.884 178.508 176.600 0.040 0.000 0.985 107 E CA 2.442 58.867 56.400 0.041 0.000 0.814 107 E CB -0.199 29.523 29.700 0.036 0.000 0.752 107 E HN -0.360 8.035 8.360 0.058 0.000 0.466 108 Q N -2.127 117.703 119.800 0.049 0.000 2.424 108 Q HA -0.016 nan 4.340 nan 0.000 0.204 108 Q C 0.464 176.497 176.000 0.054 0.000 0.933 108 Q CA -0.050 55.784 55.803 0.051 0.000 0.929 108 Q CB 0.662 29.436 28.738 0.060 0.000 1.037 108 Q HN -0.579 7.718 8.270 0.056 0.006 0.511 109 G N -0.285 108.549 108.800 0.056 0.000 2.273 109 G HA2 -0.386 nan 3.960 nan 0.000 0.280 109 G HA3 -0.386 nan 3.960 nan 0.000 0.280 109 G C -0.845 174.090 174.900 0.057 0.000 1.047 109 G CA 0.323 45.454 45.100 0.051 0.000 0.869 109 G HN -0.357 7.773 8.290 0.057 0.194 0.502 110 T N -2.152 112.450 114.554 0.081 0.000 3.305 110 T HA 0.460 nan 4.350 nan 0.000 0.348 110 T C -1.987 172.782 174.700 0.114 0.000 1.394 110 T CA -3.250 58.903 62.100 0.089 0.000 1.549 110 T CB 0.892 69.834 68.868 0.124 0.000 0.962 110 T HN -0.306 7.990 8.240 0.092 0.000 0.609 111 P HA 0.086 nan 4.420 nan 0.000 0.274 111 P C -1.088 176.253 177.300 0.070 0.000 1.237 111 P CA -0.940 62.219 63.100 0.097 0.000 0.793 111 P CB 0.948 32.691 31.700 0.072 0.000 0.977 112 L N 0.005 121.288 121.223 0.100 0.000 2.485 112 L HA -0.209 nan 4.340 nan 0.000 0.275 112 L C 0.544 177.393 176.870 -0.034 0.000 1.207 112 L CA 1.161 56.020 54.840 0.031 0.000 0.855 112 L CB 0.048 42.136 42.059 0.047 0.000 1.114 112 L HN 0.042 8.359 8.230 0.146 0.000 0.485 113 E N 2.083 122.223 120.200 -0.100 0.000 2.127 113 E HA -0.026 nan 4.350 nan 0.000 0.191 113 E C -0.616 175.921 176.600 -0.105 0.000 0.964 113 E CA 1.521 57.859 56.400 -0.104 0.000 0.832 113 E CB 0.939 30.550 29.700 -0.149 0.000 0.790 113 E HN 0.584 8.749 8.360 -0.146 0.107 0.465 114 K N -2.268 118.049 120.400 -0.137 0.000 2.502 114 K HA 0.235 nan 4.320 nan 0.000 0.257 114 K C -2.534 173.960 176.600 -0.177 0.000 0.938 114 K CA -0.950 55.253 56.287 -0.139 0.000 0.819 114 K CB 3.582 35.994 32.500 -0.146 0.000 1.333 114 K HN -0.826 7.332 8.250 -0.153 0.000 0.434 115 A N 4.912 127.621 122.820 -0.185 0.000 2.310 115 A HA 0.756 nan 4.320 nan 0.000 0.304 115 A C -1.796 175.720 177.584 -0.113 0.000 1.231 115 A CA -1.456 50.465 52.037 -0.193 0.000 0.799 115 A CB 1.845 20.616 19.000 -0.381 0.000 1.162 115 A HN 1.095 9.056 8.150 -0.128 0.113 0.486 116 I N 5.059 125.573 120.570 -0.093 0.000 2.297 116 I HA 0.298 nan 4.170 nan 0.000 0.291 116 I C -1.543 174.551 176.117 -0.038 0.000 1.033 116 I CA -1.750 59.469 61.300 -0.135 0.000 1.253 116 I CB 0.040 37.991 38.000 -0.082 0.000 1.396 116 I HN 0.565 8.742 8.210 -0.055 0.000 0.476 117 E N 8.463 128.618 120.200 -0.075 0.000 2.194 117 E HA 0.388 nan 4.350 nan 0.000 0.284 117 E C -1.379 175.260 176.600 0.066 0.000 1.035 117 E CA -1.431 55.045 56.400 0.128 0.000 0.836 117 E CB 1.617 31.567 29.700 0.416 0.000 1.070 117 E HN 0.703 8.855 8.360 -0.347 0.000 0.401 118 L N 7.900 129.175 121.223 0.086 0.000 2.302 118 L HA 0.125 nan 4.340 nan 0.000 0.285 118 L C -0.912 176.003 176.870 0.076 0.000 1.090 118 L CA -0.796 54.077 54.840 0.055 0.000 0.866 118 L CB -0.962 41.118 42.059 0.036 0.000 1.244 118 L HN 0.615 8.913 8.230 0.114 0.000 0.435 119 K N 5.101 125.555 120.400 0.089 0.000 2.258 119 K HA 0.165 nan 4.320 nan 0.000 0.284 119 K C -1.804 174.837 176.600 0.069 0.000 1.051 119 K CA -0.384 55.970 56.287 0.113 0.000 0.923 119 K CB 0.917 33.506 32.500 0.148 0.000 1.046 119 K HN 0.219 8.511 8.250 0.069 0.000 0.474 120 V N 2.643 122.596 119.914 0.065 0.000 2.882 120 V HA 0.079 nan 4.120 nan 0.000 0.295 120 V C -1.957 174.169 176.094 0.055 0.000 1.273 120 V CA -0.651 61.672 62.300 0.039 0.000 0.949 120 V CB 1.956 33.786 31.823 0.010 0.000 1.071 120 V HN 0.206 8.446 8.190 0.085 0.000 0.432 121 D N 5.300 125.731 120.400 0.051 0.000 2.423 121 D HA -0.032 nan 4.640 nan 0.000 0.238 121 D C 1.086 177.425 176.300 0.065 0.000 1.142 121 D CA 0.757 54.794 54.000 0.062 0.000 0.884 121 D CB 1.315 42.141 40.800 0.044 0.000 1.199 121 D HN 0.016 8.409 8.370 0.038 0.000 0.438 122 D N 3.772 124.227 120.400 0.091 0.000 2.178 122 D HA -0.251 nan 4.640 nan 0.000 0.201 122 D C 2.018 178.361 176.300 0.071 0.000 0.980 122 D CA 2.932 56.991 54.000 0.098 0.000 0.842 122 D CB -0.061 40.830 40.800 0.150 0.000 0.948 122 D HN 0.388 8.820 8.370 0.104 0.000 0.472 123 E N -0.105 120.131 120.200 0.059 0.000 2.118 123 E HA -0.283 nan 4.350 nan 0.000 0.195 123 E C 2.111 178.745 176.600 0.056 0.000 0.992 123 E CA 2.584 59.015 56.400 0.052 0.000 0.804 123 E CB -0.163 29.562 29.700 0.041 0.000 0.741 123 E HN -0.608 7.989 8.360 0.056 -0.204 0.458 124 L N -3.292 117.960 121.223 0.048 0.000 2.376 124 L HA -0.149 nan 4.340 nan 0.000 0.219 124 L C 1.731 178.647 176.870 0.078 0.000 1.133 124 L CA 1.257 56.126 54.840 0.049 0.000 0.816 124 L CB -0.104 41.961 42.059 0.011 0.000 0.933 124 L HN -0.604 7.627 8.230 0.043 0.024 0.449 125 L N -2.013 119.251 121.223 0.067 0.000 2.240 125 L HA -0.250 nan 4.340 nan 0.000 0.211 125 L C 1.736 178.658 176.870 0.088 0.000 1.106 125 L CA 2.613 57.493 54.840 0.067 0.000 0.793 125 L CB -0.424 41.654 42.059 0.031 0.000 0.927 125 L HN -0.363 7.712 8.230 0.059 0.190 0.446 126 V N -0.670 119.295 119.914 0.086 0.000 2.295 126 V HA -0.459 nan 4.120 nan 0.000 0.246 126 V C 1.692 177.850 176.094 0.107 0.000 1.049 126 V CA 4.530 66.879 62.300 0.082 0.000 1.024 126 V CB -1.617 30.247 31.823 0.068 0.000 0.648 126 V HN -0.377 7.860 8.190 0.079 0.000 0.447 127 A N -1.507 121.404 122.820 0.151 0.000 1.930 127 A HA -0.260 nan 4.320 nan 0.000 0.217 127 A C 2.470 180.218 177.584 0.274 0.000 1.175 127 A CA 3.059 55.211 52.037 0.191 0.000 0.627 127 A CB -0.802 18.365 19.000 0.279 0.000 0.815 127 A HN -0.111 8.129 8.150 0.150 0.000 0.443 128 R N -1.739 118.957 120.500 0.326 0.000 2.081 128 R HA -0.321 nan 4.340 nan 0.000 0.235 128 R C 1.790 178.248 176.300 0.263 0.000 1.131 128 R CA 3.031 59.350 56.100 0.366 0.000 0.960 128 R CB -0.041 30.416 30.300 0.261 0.000 0.856 128 R HN -0.853 7.585 8.270 0.280 0.000 0.436 129 I N -3.617 117.040 120.570 0.144 0.000 2.233 129 I HA -0.177 nan 4.170 nan 0.000 0.243 129 I C 2.631 178.764 176.117 0.026 0.000 1.093 129 I CA 1.744 63.088 61.300 0.073 0.000 1.380 129 I CB -0.426 37.605 38.000 0.051 0.000 1.067 129 I HN -0.107 8.185 8.210 0.137 0.000 0.413 130 T N -2.442 112.124 114.554 0.021 0.000 3.035 130 T HA -0.072 nan 4.350 nan 0.000 0.268 130 T C 1.678 176.309 174.700 -0.114 0.000 1.109 130 T CA 3.589 65.673 62.100 -0.027 0.000 1.119 130 T CB -0.259 68.604 68.868 -0.008 0.000 0.900 130 T HN 0.037 8.310 8.240 0.054 0.000 0.503 131 G N 0.855 109.526 108.800 -0.215 0.000 3.088 131 G HA2 0.119 nan 3.960 nan 0.000 0.217 131 G HA3 0.119 nan 3.960 nan 0.000 0.217 131 G C -1.454 173.040 174.900 -0.676 0.000 1.159 131 G CA -0.960 43.767 45.100 -0.621 0.000 0.760 131 G HN -0.468 7.754 8.290 -0.071 0.025 0.550 132 R N 1.399 121.725 120.500 -0.290 0.000 2.491 132 R HA 0.194 nan 4.340 nan 0.000 0.283 132 R C -1.343 174.919 176.300 -0.064 0.000 1.072 132 R CA 0.796 56.825 56.100 -0.117 0.000 1.048 132 R CB 0.601 30.907 30.300 0.010 0.000 0.983 132 R HN -0.614 7.394 8.270 -0.164 0.163 0.450 133 L N 5.373 126.603 121.223 0.011 0.000 2.365 133 L HA 0.744 nan 4.340 nan 0.000 0.273 133 L C -1.563 175.401 176.870 0.156 0.000 1.000 133 L CA -1.673 53.207 54.840 0.067 0.000 0.819 133 L CB 3.597 45.697 42.059 0.067 0.000 1.284 133 L HN 0.100 8.358 8.230 0.047 0.000 0.418 134 I N -3.355 117.294 120.570 0.132 0.000 2.646 134 I HA 0.761 nan 4.170 nan 0.000 0.299 134 I C -2.023 174.220 176.117 0.211 0.000 1.036 134 I CA -2.478 58.915 61.300 0.156 0.000 1.074 134 I CB 3.673 41.716 38.000 0.072 0.000 1.258 134 I HN 0.914 9.179 8.210 0.091 0.000 0.430 135 H N 6.414 125.573 119.070 0.148 0.000 2.846 135 H HA 0.369 nan 4.556 nan 0.000 0.278 135 H C -1.242 174.125 175.328 0.064 0.000 1.117 135 H CA -2.245 53.874 56.048 0.118 0.000 1.406 135 H CB 1.628 31.488 29.762 0.163 0.000 1.445 135 H HN 0.768 9.126 8.280 0.307 0.106 0.469 136 P HA -0.231 nan 4.420 nan 0.000 0.216 136 P C -0.246 176.880 177.300 -0.290 0.000 1.153 136 P CA 2.198 65.177 63.100 -0.201 0.000 0.858 136 P CB -0.124 31.500 31.700 -0.126 0.000 0.789 137 A N -3.556 118.926 122.820 -0.562 0.000 1.930 137 A HA -0.109 nan 4.320 nan 0.000 0.217 137 A C 1.630 179.097 177.584 -0.194 0.000 1.175 137 A CA 2.010 53.831 52.037 -0.359 0.000 0.627 137 A CB -0.089 18.722 19.000 -0.315 0.000 0.815 137 A HN 0.350 7.998 8.150 -0.836 0.000 0.443 138 S N -3.242 112.353 115.700 -0.176 0.000 2.497 138 S HA 0.022 nan 4.470 nan 0.000 0.218 138 S C 1.356 175.975 174.600 0.032 0.000 1.023 138 S CA -0.076 58.153 58.200 0.047 0.000 0.913 138 S CB 1.509 64.850 63.200 0.234 0.000 0.800 138 S HN -0.637 7.425 8.310 -0.413 0.000 0.505 139 G N 3.146 111.944 108.800 -0.004 0.000 2.176 139 G HA2 -0.358 nan 3.960 nan 0.000 0.253 139 G HA3 -0.358 nan 3.960 nan 0.000 0.253 139 G C -0.193 174.725 174.900 0.030 0.000 0.979 139 G CA 0.116 45.225 45.100 0.016 0.000 0.641 139 G HN -0.024 8.222 8.290 -0.073 0.000 0.530 140 R N 0.589 121.118 120.500 0.048 0.000 2.489 140 R HA -0.022 nan 4.340 nan 0.000 0.287 140 R C -0.939 175.289 176.300 -0.120 0.000 1.053 140 R CA 0.453 56.521 56.100 -0.054 0.000 1.036 140 R CB 1.116 31.384 30.300 -0.054 0.000 0.966 140 R HN -0.670 7.612 8.270 0.106 0.052 0.432 141 S N 3.607 119.173 115.700 -0.224 0.000 2.475 141 S HA 0.776 nan 4.470 nan 0.000 0.298 141 S C -0.998 173.389 174.600 -0.355 0.000 1.119 141 S CA -1.178 56.921 58.200 -0.168 0.000 1.085 141 S CB 1.631 64.806 63.200 -0.041 0.000 1.028 141 S HN 0.027 8.205 8.310 -0.220 0.000 0.489 142 Y N 0.950 121.282 120.300 0.053 0.000 2.630 142 Y HA 0.374 nan 4.550 nan 0.000 0.337 142 Y C -1.476 174.470 175.900 0.077 0.000 1.051 142 Y CA -1.708 56.428 58.100 0.060 0.000 1.121 142 Y CB 3.939 42.416 38.460 0.028 0.000 1.299 142 Y HN 0.894 9.276 8.280 0.169 0.000 0.498 143 H N 0.060 119.233 119.070 0.172 0.000 2.759 143 H HA 0.345 nan 4.556 nan 0.000 0.354 143 H C 0.076 175.404 175.328 -0.000 0.000 1.074 143 H CA -1.047 55.030 56.048 0.049 0.000 1.226 143 H CB 3.466 33.254 29.762 0.044 0.000 1.648 143 H HN 0.313 8.677 8.280 0.349 0.125 0.529 144 K N 7.405 127.608 120.400 -0.329 0.000 2.103 144 K HA -0.318 nan 4.320 nan 0.000 0.207 144 K C 0.527 177.139 176.600 0.019 0.000 1.048 144 K CA 3.971 60.175 56.287 -0.139 0.000 0.930 144 K CB -0.024 32.343 32.500 -0.222 0.000 0.716 144 K HN 0.664 8.526 8.250 -0.648 0.000 0.444 145 I N -4.292 116.373 120.570 0.157 0.000 2.681 145 I HA -0.080 nan 4.170 nan 0.000 0.247 145 I C 1.322 177.580 176.117 0.235 0.000 1.091 145 I CA 1.577 62.936 61.300 0.100 0.000 1.442 145 I CB -0.197 37.712 38.000 -0.153 0.000 1.219 145 I HN -0.702 7.539 8.210 0.051 0.000 0.451 146 F N -2.113 117.940 119.950 0.172 0.000 2.710 146 F HA -0.042 nan 4.527 nan 0.000 0.298 146 F C 0.562 176.382 175.800 0.033 0.000 1.137 146 F CA 0.524 58.478 58.000 -0.076 0.000 1.444 146 F CB 0.252 39.008 39.000 -0.406 0.000 1.111 146 F HN -0.148 8.209 8.300 0.096 0.000 0.580 147 N N -2.768 116.110 118.700 0.296 0.000 2.657 147 N HA 0.282 nan 4.740 nan 0.000 0.234 147 N C -2.908 172.754 175.510 0.252 0.000 1.433 147 N CA -1.171 52.020 53.050 0.236 0.000 1.078 147 N CB 0.955 39.578 38.487 0.227 0.000 1.508 147 N HN -0.648 7.851 8.380 0.305 0.064 0.547 148 P HA 0.222 nan 4.420 nan 0.000 0.271 148 P C -2.476 174.891 177.300 0.112 0.000 1.218 148 P CA -1.535 61.639 63.100 0.124 0.000 0.780 148 P CB -0.687 31.051 31.700 0.063 0.000 0.901 149 P HA -0.069 nan 4.420 nan 0.000 0.268 149 P C -1.330 175.894 177.300 -0.126 0.000 1.205 149 P CA -0.432 62.486 63.100 -0.302 0.000 0.771 149 P CB 0.955 32.265 31.700 -0.649 0.000 0.858 150 K N 2.192 122.541 120.400 -0.085 0.000 1.985 150 K HA -0.256 nan 4.320 nan 0.000 0.210 150 K C 1.333 177.889 176.600 -0.073 0.000 1.047 150 K CA 1.822 58.079 56.287 -0.051 0.000 0.932 150 K CB 0.331 32.814 32.500 -0.029 0.000 0.716 150 K HN -0.032 8.562 8.250 -0.089 -0.397 0.439 151 E N 1.051 121.190 120.200 -0.102 0.000 1.932 151 E HA 0.008 nan 4.350 nan 0.000 0.275 151 E C -1.002 175.513 176.600 -0.141 0.000 1.159 151 E CA -0.476 55.862 56.400 -0.104 0.000 0.905 151 E CB -0.395 29.245 29.700 -0.100 0.000 1.059 151 E HN -0.611 7.898 8.360 -0.115 -0.217 0.400 152 D N 6.267 126.600 120.400 -0.110 0.000 2.455 152 D HA -0.177 nan 4.640 nan 0.000 0.241 152 D C 0.565 176.793 176.300 -0.120 0.000 1.138 152 D CA 2.298 56.227 54.000 -0.119 0.000 0.877 152 D CB 0.846 41.600 40.800 -0.077 0.000 1.187 152 D HN -0.105 8.215 8.370 -0.083 0.000 0.451 153 M N -3.070 116.446 119.600 -0.141 0.000 2.901 153 M HA -0.492 nan 4.480 nan 0.000 0.182 153 M C -1.349 174.878 176.300 -0.123 0.000 0.641 153 M CA 1.531 56.763 55.300 -0.113 0.000 0.689 153 M CB -1.292 31.265 32.600 -0.071 0.000 2.484 153 M HN 0.439 8.633 8.290 -0.161 0.000 0.302 154 K N -1.650 118.643 120.400 -0.179 0.000 2.376 154 K HA 0.466 nan 4.320 nan 0.000 0.257 154 K C -0.885 175.546 176.600 -0.282 0.000 0.939 154 K CA -2.215 53.971 56.287 -0.169 0.000 0.809 154 K CB 0.643 33.067 32.500 -0.127 0.000 1.121 154 K HN -0.455 7.511 8.250 -0.221 0.151 0.425 155 D N 4.707 124.963 120.400 -0.240 0.000 2.493 155 D HA -0.240 nan 4.640 nan 0.000 0.240 155 D C 0.697 176.870 176.300 -0.212 0.000 1.142 155 D CA 1.497 55.338 54.000 -0.264 0.000 0.872 155 D CB 1.464 41.999 40.800 -0.442 0.000 1.173 155 D HN 0.724 8.882 8.370 -0.159 0.116 0.467 156 D N 7.532 127.854 120.400 -0.130 0.000 2.097 156 D HA -0.210 nan 4.640 nan 0.000 0.197 156 D C 1.413 177.684 176.300 -0.048 0.000 0.984 156 D CA 2.896 56.855 54.000 -0.067 0.000 0.826 156 D CB -0.047 40.761 40.800 0.013 0.000 0.973 156 D HN -0.185 8.123 8.370 -0.102 0.000 0.460 157 V N -1.890 118.006 119.914 -0.029 0.000 2.970 157 V HA -0.103 nan 4.120 nan 0.000 0.260 157 V C 1.397 177.455 176.094 -0.060 0.000 1.100 157 V CA 2.080 64.363 62.300 -0.028 0.000 1.122 157 V CB -0.065 31.759 31.823 0.002 0.000 0.721 157 V HN 0.121 8.378 8.190 0.006 -0.062 0.483 158 T N -7.802 106.673 114.554 -0.132 0.000 3.016 158 T HA 0.311 nan 4.350 nan 0.000 0.271 158 T C 1.295 175.939 174.700 -0.093 0.000 0.968 158 T CA -0.565 61.471 62.100 -0.106 0.000 0.891 158 T CB 1.510 70.303 68.868 -0.126 0.000 1.149 158 T HN -0.238 8.093 8.240 -0.209 -0.217 0.524 159 G N 2.746 111.476 108.800 -0.117 0.000 2.257 159 G HA2 -0.360 nan 3.960 nan 0.000 0.267 159 G HA3 -0.360 nan 3.960 nan 0.000 0.267 159 G C 0.008 174.858 174.900 -0.084 0.000 0.984 159 G CA 0.721 45.767 45.100 -0.090 0.000 0.626 159 G HN -0.026 8.099 8.290 -0.140 0.081 0.540 160 E N 1.222 121.366 120.200 -0.093 0.000 2.404 160 E HA -0.022 nan 4.350 nan 0.000 0.261 160 E C -0.457 176.147 176.600 0.007 0.000 1.074 160 E CA -0.537 55.859 56.400 -0.006 0.000 0.917 160 E CB 0.992 30.767 29.700 0.124 0.000 0.965 160 E HN -0.745 7.407 8.360 -0.147 0.119 0.433 161 A N 1.004 123.852 122.820 0.047 0.000 2.466 161 A HA 0.149 nan 4.320 nan 0.000 0.238 161 A C -0.451 177.190 177.584 0.095 0.000 1.074 161 A CA 0.199 52.258 52.037 0.036 0.000 0.774 161 A CB 0.490 19.505 19.000 0.026 0.000 1.015 161 A HN 0.264 8.445 8.150 0.051 0.000 0.498 162 L N 1.482 122.733 121.223 0.047 0.000 2.360 162 L HA 0.751 nan 4.340 nan 0.000 0.271 162 L C -0.384 176.516 176.870 0.050 0.000 1.057 162 L CA -0.834 54.054 54.840 0.081 0.000 0.803 162 L CB 1.821 43.901 42.059 0.034 0.000 1.207 162 L HN -0.143 8.085 8.230 -0.002 0.000 0.445 163 V N -2.333 117.616 119.914 0.058 0.000 3.126 163 V HA 0.559 nan 4.120 nan 0.000 0.314 163 V C -1.845 174.262 176.094 0.021 0.000 1.138 163 V CA -2.960 59.357 62.300 0.027 0.000 1.034 163 V CB 3.016 34.851 31.823 0.020 0.000 1.075 163 V HN 0.761 9.002 8.190 0.086 0.000 0.442 164 Q N -0.651 119.152 119.800 0.005 0.000 2.230 164 Q HA 0.303 nan 4.340 nan 0.000 0.248 164 Q C -0.725 175.276 176.000 0.003 0.000 0.915 164 Q CA -1.079 54.723 55.803 -0.001 0.000 0.900 164 Q CB 1.719 30.449 28.738 -0.013 0.000 1.229 164 Q HN 0.258 8.529 8.270 0.001 0.000 0.439 165 R N 2.939 123.442 120.500 0.004 0.000 2.490 165 R HA 0.065 nan 4.340 nan 0.000 0.280 165 R C 1.632 177.934 176.300 0.002 0.000 1.077 165 R CA 0.295 56.398 56.100 0.005 0.000 1.065 165 R CB 0.716 31.021 30.300 0.008 0.000 1.003 165 R HN 0.539 8.811 8.270 0.004 0.000 0.470 166 S N 3.322 119.023 115.700 0.002 0.000 2.515 166 S HA -0.233 nan 4.470 nan 0.000 0.231 166 S C -0.102 174.500 174.600 0.004 0.000 0.987 166 S CA 2.095 60.295 58.200 0.001 0.000 0.936 166 S CB -0.020 63.181 63.200 0.001 0.000 0.766 166 S HN 0.563 8.874 8.310 0.001 0.000 0.528 167 D N -3.655 116.749 120.400 0.006 0.000 2.340 167 D HA 0.050 nan 4.640 nan 0.000 0.217 167 D C -0.462 175.844 176.300 0.009 0.000 1.081 167 D CA -0.514 53.491 54.000 0.008 0.000 0.842 167 D CB -0.419 40.387 40.800 0.010 0.000 0.934 167 D HN -0.218 8.125 8.370 0.006 0.030 0.511 168 D N 1.854 122.259 120.400 0.007 0.000 2.767 168 D HA 0.135 nan 4.640 nan 0.000 0.241 168 D C -1.475 174.828 176.300 0.004 0.000 1.187 168 D CA -0.331 53.673 54.000 0.007 0.000 0.999 168 D CB -1.386 39.416 40.800 0.004 0.000 1.042 168 D HN -0.419 7.776 8.370 0.005 0.178 0.510 169 N N -1.967 116.738 118.700 0.008 0.000 2.525 169 N HA 0.157 nan 4.740 nan 0.000 0.270 169 N C -0.438 175.081 175.510 0.015 0.000 1.321 169 N CA -0.789 52.266 53.050 0.008 0.000 0.797 169 N CB 1.982 40.472 38.487 0.005 0.000 1.529 169 N HN -0.702 7.631 8.380 0.011 0.053 0.491 170 A N -1.644 121.186 122.820 0.016 0.000 1.969 170 A HA -0.216 nan 4.320 nan 0.000 0.218 170 A C 2.371 179.969 177.584 0.023 0.000 1.169 170 A CA 2.665 54.715 52.037 0.022 0.000 0.635 170 A CB -0.422 18.591 19.000 0.022 0.000 0.810 170 A HN 0.625 8.782 8.150 0.012 0.000 0.445 171 D N 0.490 120.901 120.400 0.019 0.000 2.085 171 D HA -0.227 nan 4.640 nan 0.000 0.199 171 D C 1.868 178.180 176.300 0.021 0.000 0.981 171 D CA 3.283 57.294 54.000 0.019 0.000 0.834 171 D CB -0.085 40.724 40.800 0.015 0.000 0.992 171 D HN -0.554 7.906 8.370 0.015 -0.081 0.457 172 A N 0.014 122.845 122.820 0.018 0.000 1.948 172 A HA -0.241 nan 4.320 nan 0.000 0.220 172 A C 2.107 179.704 177.584 0.022 0.000 1.177 172 A CA 2.940 54.988 52.037 0.018 0.000 0.636 172 A CB -0.485 18.524 19.000 0.015 0.000 0.815 172 A HN 0.324 8.904 8.150 0.015 -0.421 0.449 173 L N -2.189 119.048 121.223 0.024 0.000 2.141 173 L HA -0.294 nan 4.340 nan 0.000 0.209 173 L C 1.710 178.601 176.870 0.035 0.000 1.094 173 L CA 2.960 57.816 54.840 0.026 0.000 0.763 173 L CB -0.270 41.806 42.059 0.027 0.000 0.908 173 L HN 0.225 8.462 8.230 0.022 0.006 0.437 174 K N -1.268 119.155 120.400 0.039 0.000 2.097 174 K HA -0.418 nan 4.320 nan 0.000 0.206 174 K C 2.188 178.819 176.600 0.052 0.000 1.049 174 K CA 4.153 60.469 56.287 0.049 0.000 0.933 174 K CB -0.561 31.964 32.500 0.043 0.000 0.717 174 K HN -0.372 7.899 8.250 0.034 0.000 0.442 175 K N -0.301 120.123 120.400 0.040 0.000 2.025 175 K HA -0.265 nan 4.320 nan 0.000 0.207 175 K C 2.471 179.095 176.600 0.040 0.000 1.049 175 K CA 3.188 59.498 56.287 0.037 0.000 0.933 175 K CB -0.395 32.122 32.500 0.028 0.000 0.714 175 K HN -0.713 7.457 8.250 0.034 0.100 0.438 176 R N -0.248 120.273 120.500 0.035 0.000 2.091 176 R HA -0.345 nan 4.340 nan 0.000 0.238 176 R C 2.754 179.079 176.300 0.042 0.000 1.136 176 R CA 3.503 59.623 56.100 0.035 0.000 0.959 176 R CB -0.154 30.159 30.300 0.022 0.000 0.856 176 R HN 0.272 8.449 8.270 0.031 0.111 0.437 177 L N -1.650 119.598 121.223 0.041 0.000 2.109 177 L HA -0.294 nan 4.340 nan 0.000 0.207 177 L C 1.644 178.557 176.870 0.073 0.000 1.086 177 L CA 2.717 57.576 54.840 0.032 0.000 0.760 177 L CB -0.277 41.836 42.059 0.090 0.000 0.910 177 L HN 0.240 8.496 8.230 0.043 0.000 0.437 178 A N -0.984 121.909 122.820 0.121 0.000 1.902 178 A HA -0.382 nan 4.320 nan 0.000 0.217 178 A C 1.799 179.434 177.584 0.084 0.000 1.181 178 A CA 3.163 55.285 52.037 0.141 0.000 0.623 178 A CB -1.053 18.005 19.000 0.097 0.000 0.818 178 A HN -0.260 7.950 8.150 0.100 0.000 0.443 179 A N -1.449 121.402 122.820 0.052 0.000 1.933 179 A HA -0.273 nan 4.320 nan 0.000 0.218 179 A C 1.521 179.103 177.584 -0.003 0.000 1.175 179 A CA 2.843 54.895 52.037 0.024 0.000 0.628 179 A CB -0.808 18.209 19.000 0.028 0.000 0.814 179 A HN -0.177 8.007 8.150 0.056 0.000 0.444 180 Y N -0.175 120.058 120.300 -0.112 0.000 2.145 180 Y HA -0.491 nan 4.550 nan 0.000 0.286 180 Y C 1.864 177.660 175.900 -0.174 0.000 1.145 180 Y CA 4.203 62.199 58.100 -0.173 0.000 1.148 180 Y CB 0.086 38.386 38.460 -0.268 0.000 0.981 180 Y HN -0.265 8.077 8.280 0.103 0.000 0.507 181 H N -2.196 116.862 119.070 -0.019 0.000 2.389 181 H HA -0.270 nan 4.556 nan 0.000 0.299 181 H C 1.897 177.151 175.328 -0.123 0.000 1.081 181 H CA 3.177 59.175 56.048 -0.084 0.000 1.345 181 H CB -0.039 29.747 29.762 0.040 0.000 1.393 181 H HN -0.183 7.991 8.280 -0.177 0.000 0.520 182 A N -1.383 121.448 122.820 0.019 0.000 1.872 182 A HA -0.141 nan 4.320 nan 0.000 0.214 182 A C 1.462 178.999 177.584 -0.077 0.000 1.187 182 A CA 2.306 54.333 52.037 -0.017 0.000 0.614 182 A CB 0.291 19.292 19.000 0.001 0.000 0.826 182 A HN 0.206 8.384 8.150 0.047 0.000 0.442 183 Q N -6.047 113.683 119.800 -0.117 0.000 2.442 183 Q HA 0.066 nan 4.340 nan 0.000 0.228 183 Q C 1.812 177.695 176.000 -0.195 0.000 0.902 183 Q CA 2.106 57.831 55.803 -0.130 0.000 0.933 183 Q CB 2.030 30.712 28.738 -0.094 0.000 1.071 183 Q HN 0.202 8.289 8.270 -0.116 0.113 0.562 184 T N 2.498 116.877 114.554 -0.292 0.000 2.983 184 T HA -0.008 nan 4.350 nan 0.000 0.250 184 T C 1.993 176.446 174.700 -0.411 0.000 1.037 184 T CA 3.861 65.756 62.100 -0.340 0.000 1.142 184 T CB -0.129 68.538 68.868 -0.336 0.000 0.876 184 T HN -0.512 7.436 8.240 -0.327 0.096 0.455 185 E N 1.317 121.168 120.200 -0.581 0.000 2.153 185 E HA -0.123 nan 4.350 nan 0.000 0.194 185 E C -0.225 176.272 176.600 -0.172 0.000 0.988 185 E CA 4.324 60.492 56.400 -0.386 0.000 0.811 185 E CB -1.275 28.242 29.700 -0.306 0.000 0.746 185 E HN 0.086 8.017 8.360 -0.715 0.000 0.466 186 P HA -0.252 nan 4.420 nan 0.000 0.217 186 P C 1.064 178.292 177.300 -0.120 0.000 1.148 186 P CA 2.622 65.651 63.100 -0.120 0.000 0.828 186 P CB -0.413 31.216 31.700 -0.118 0.000 0.783 187 I N -3.131 117.340 120.570 -0.164 0.000 2.454 187 I HA -0.481 nan 4.170 nan 0.000 0.254 187 I C 1.680 177.743 176.117 -0.090 0.000 1.156 187 I CA 3.689 64.854 61.300 -0.225 0.000 1.433 187 I CB -0.232 37.614 38.000 -0.257 0.000 1.082 187 I HN -0.124 7.840 8.210 -0.182 0.136 0.432 188 V N 0.172 120.097 119.914 0.019 0.000 2.392 188 V HA -0.520 nan 4.120 nan 0.000 0.249 188 V C 1.683 177.742 176.094 -0.058 0.000 1.059 188 V CA 4.757 67.118 62.300 0.102 0.000 1.051 188 V CB -0.992 30.881 31.823 0.082 0.000 0.658 188 V HN -0.189 7.961 8.190 -0.021 0.027 0.455 189 D N 0.092 120.438 120.400 -0.090 0.000 2.144 189 D HA -0.235 nan 4.640 nan 0.000 0.200 189 D C 2.135 178.416 176.300 -0.031 0.000 0.978 189 D CA 3.135 57.070 54.000 -0.108 0.000 0.833 189 D CB -0.468 40.278 40.800 -0.090 0.000 0.961 189 D HN -0.579 7.744 8.370 -0.079 0.000 0.470 190 F N 2.235 122.065 119.950 -0.200 0.000 2.095 190 F HA -0.468 nan 4.527 nan 0.000 0.298 190 F C 1.513 177.221 175.800 -0.153 0.000 1.104 190 F CA 4.050 61.905 58.000 -0.241 0.000 1.232 190 F CB 0.260 39.007 39.000 -0.421 0.000 0.987 190 F HN -0.752 7.492 8.300 0.055 0.089 0.475 191 Y N -3.164 117.303 120.300 0.279 0.000 2.457 191 Y HA -0.321 nan 4.550 nan 0.000 0.292 191 Y C 1.997 177.968 175.900 0.118 0.000 1.125 191 Y CA 1.727 59.951 58.100 0.207 0.000 1.254 191 Y CB -0.872 37.786 38.460 0.330 0.000 1.012 191 Y HN -0.232 8.118 8.280 0.117 0.000 0.555 192 K N 0.036 120.525 120.400 0.149 0.000 2.097 192 K HA -0.320 nan 4.320 nan 0.000 0.205 192 K C 2.403 179.001 176.600 -0.003 0.000 1.050 192 K CA 3.249 59.541 56.287 0.008 0.000 0.938 192 K CB -0.294 32.055 32.500 -0.252 0.000 0.718 192 K HN -0.081 8.151 8.250 0.088 0.071 0.442 193 K N -2.395 117.971 120.400 -0.057 0.000 2.155 193 K HA -0.102 nan 4.320 nan 0.000 0.203 193 K C 1.812 178.358 176.600 -0.090 0.000 1.052 193 K CA 2.421 58.652 56.287 -0.093 0.000 0.948 193 K CB 0.268 32.678 32.500 -0.150 0.000 0.728 193 K HN -0.140 8.068 8.250 -0.070 0.000 0.448 194 T N -7.190 107.311 114.554 -0.088 0.000 3.088 194 T HA 0.134 nan 4.350 nan 0.000 0.259 194 T C 1.027 175.748 174.700 0.036 0.000 1.122 194 T CA 0.149 62.219 62.100 -0.050 0.000 1.095 194 T CB 0.067 68.905 68.868 -0.049 0.000 0.930 194 T HN -0.386 7.719 8.240 -0.100 0.075 0.508 195 G N 2.149 110.996 108.800 0.079 0.000 2.160 195 G HA2 -0.303 nan 3.960 nan 0.000 0.244 195 G HA3 -0.303 nan 3.960 nan 0.000 0.244 195 G C -0.179 174.792 174.900 0.118 0.000 1.022 195 G CA 0.574 45.733 45.100 0.098 0.000 0.741 195 G HN -0.540 7.636 8.290 0.087 0.166 0.508 196 I N -10.355 110.310 120.570 0.158 0.000 4.081 196 I HA 0.376 nan 4.170 nan 0.000 0.333 196 I C -0.718 175.480 176.117 0.135 0.000 1.413 196 I CA -1.598 59.760 61.300 0.098 0.000 1.110 196 I CB 1.035 39.051 38.000 0.026 0.000 1.082 196 I HN -0.451 7.887 8.210 0.214 0.000 0.402 197 W N 3.034 124.363 121.300 0.049 0.000 2.218 197 W HA 0.031 nan 4.660 nan 0.000 0.326 197 W C -1.854 174.685 176.519 0.033 0.000 1.276 197 W CA 0.908 58.291 57.345 0.064 0.000 1.210 197 W CB 1.295 30.829 29.460 0.124 0.000 1.143 197 W HN -0.746 7.627 8.180 0.419 0.058 0.563 198 A N 6.546 128.834 122.820 -0.885 0.000 2.455 198 A HA 0.299 nan 4.320 nan 0.000 0.300 198 A C -2.384 174.286 177.584 -1.524 0.000 1.040 198 A CA -0.942 50.428 52.037 -1.112 0.000 0.697 198 A CB 2.858 21.567 19.000 -0.485 0.000 1.265 198 A HN 0.732 8.380 8.150 -0.836 0.000 0.407 199 G N 0.109 108.002 108.800 -1.510 0.000 2.367 199 G HA2 0.672 nan 3.960 nan 0.000 0.314 199 G HA3 0.672 nan 3.960 nan 0.000 0.314 199 G C -2.022 172.699 174.900 -0.299 0.000 1.130 199 G CA -1.262 43.428 45.100 -0.684 0.000 0.864 199 G HN 0.053 7.547 8.290 -1.326 0.000 0.486 200 V N 2.267 122.097 119.914 -0.140 0.000 2.823 200 V HA 0.533 nan 4.120 nan 0.000 0.312 200 V C -1.697 174.388 176.094 -0.015 0.000 1.072 200 V CA -1.456 60.798 62.300 -0.077 0.000 0.937 200 V CB 4.179 35.963 31.823 -0.066 0.000 1.013 200 V HN 0.791 8.925 8.190 -0.093 0.000 0.430 201 D N 4.987 125.381 120.400 -0.010 0.000 2.422 201 D HA 0.214 nan 4.640 nan 0.000 0.227 201 D C 0.213 176.514 176.300 0.002 0.000 1.190 201 D CA -1.413 52.590 54.000 0.005 0.000 0.905 201 D CB 0.362 41.163 40.800 0.001 0.000 1.034 201 D HN -0.064 8.582 8.370 -0.022 -0.290 0.507 202 A N 6.533 129.358 122.820 0.008 0.000 2.251 202 A HA 0.117 nan 4.320 nan 0.000 0.209 202 A C 0.952 178.527 177.584 -0.016 0.000 1.187 202 A CA 1.125 53.163 52.037 0.002 0.000 0.823 202 A CB -0.209 18.796 19.000 0.009 0.000 0.846 202 A HN 0.565 8.726 8.150 0.019 0.000 0.486 203 S N -2.256 113.433 115.700 -0.019 0.000 2.522 203 S HA -0.147 nan 4.470 nan 0.000 0.227 203 S C 0.670 175.230 174.600 -0.066 0.000 0.986 203 S CA 1.864 60.038 58.200 -0.044 0.000 0.929 203 S CB 0.223 63.405 63.200 -0.030 0.000 0.769 203 S HN -0.306 8.200 8.310 -0.007 -0.200 0.529 204 Q N 3.108 122.881 119.800 -0.046 0.000 2.443 204 Q HA 0.190 nan 4.340 nan 0.000 0.232 204 Q C -1.511 174.452 176.000 -0.061 0.000 1.026 204 Q CA -1.385 54.389 55.803 -0.049 0.000 0.924 204 Q CB -1.370 27.353 28.738 -0.025 0.000 1.256 204 Q HN -0.869 7.339 8.270 -0.029 0.044 0.519 205 P HA 0.235 nan 4.420 nan 0.000 0.274 205 P C -0.939 176.351 177.300 -0.016 0.000 1.256 205 P CA -1.636 61.428 63.100 -0.059 0.000 0.795 205 P CB -0.839 30.828 31.700 -0.055 0.000 1.038 206 P HA -0.218 nan 4.420 nan 0.000 0.214 206 P C 1.472 178.814 177.300 0.069 0.000 1.163 206 P CA 3.316 66.426 63.100 0.017 0.000 0.889 206 P CB -0.385 31.313 31.700 -0.004 0.000 0.790 207 A N -4.816 118.044 122.820 0.068 0.000 1.969 207 A HA -0.142 nan 4.320 nan 0.000 0.218 207 A C 2.620 180.282 177.584 0.129 0.000 1.169 207 A CA 3.135 55.248 52.037 0.127 0.000 0.635 207 A CB -1.030 18.021 19.000 0.085 0.000 0.810 207 A HN 0.301 8.474 8.150 0.038 0.000 0.445 208 T N 2.285 116.878 114.554 0.066 0.000 2.857 208 T HA -0.192 nan 4.350 nan 0.000 0.266 208 T C 2.110 176.833 174.700 0.039 0.000 1.048 208 T CA 4.194 66.315 62.100 0.033 0.000 1.139 208 T CB -0.367 68.505 68.868 0.006 0.000 0.874 208 T HN -0.591 7.666 8.240 0.045 0.010 0.455 209 V N 2.176 122.126 119.914 0.061 0.000 2.343 209 V HA -0.327 nan 4.120 nan 0.000 0.247 209 V C 0.973 177.153 176.094 0.144 0.000 1.051 209 V CA 4.610 66.953 62.300 0.071 0.000 1.036 209 V CB -0.990 30.871 31.823 0.065 0.000 0.654 209 V HN -0.067 8.154 8.190 0.052 0.000 0.451 210 W N 0.259 121.537 121.300 -0.037 0.000 2.355 210 W HA -0.551 nan 4.660 nan 0.000 0.309 210 W C 1.183 177.682 176.519 -0.033 0.000 1.206 210 W CA 2.986 60.309 57.345 -0.035 0.000 1.284 210 W CB 0.278 29.715 29.460 -0.039 0.000 1.145 210 W HN 0.155 8.514 8.180 0.298 0.000 0.502 211 A N -2.120 120.613 122.820 -0.143 0.000 1.972 211 A HA -0.442 nan 4.320 nan 0.000 0.219 211 A C 1.818 179.264 177.584 -0.231 0.000 1.169 211 A CA 3.120 54.983 52.037 -0.290 0.000 0.635 211 A CB -1.093 17.825 19.000 -0.137 0.000 0.810 211 A HN -0.125 8.061 8.150 0.061 0.000 0.446 212 D N -0.612 119.712 120.400 -0.126 0.000 2.117 212 D HA -0.202 nan 4.640 nan 0.000 0.198 212 D C 2.153 178.375 176.300 -0.130 0.000 0.982 212 D CA 2.668 56.606 54.000 -0.104 0.000 0.828 212 D CB -0.065 40.703 40.800 -0.054 0.000 0.967 212 D HN -0.564 7.673 8.370 -0.066 0.094 0.464 213 I N 0.363 120.864 120.570 -0.114 0.000 2.179 213 I HA -0.523 nan 4.170 nan 0.000 0.242 213 I C 1.932 177.922 176.117 -0.211 0.000 1.088 213 I CA 3.940 65.180 61.300 -0.100 0.000 1.357 213 I CB 0.045 38.091 38.000 0.077 0.000 1.051 213 I HN 0.189 8.260 8.210 -0.054 0.107 0.409 214 L N -1.582 119.372 121.223 -0.448 0.000 2.079 214 L HA -0.543 nan 4.340 nan 0.000 0.210 214 L C 1.627 178.347 176.870 -0.249 0.000 1.081 214 L CA 3.518 58.083 54.840 -0.458 0.000 0.752 214 L CB -0.707 40.911 42.059 -0.734 0.000 0.896 214 L HN 0.204 8.070 8.230 -0.606 0.000 0.433 215 N N -1.452 117.114 118.700 -0.222 0.000 2.188 215 N HA -0.275 nan 4.740 nan 0.000 0.184 215 N C 2.877 178.314 175.510 -0.122 0.000 1.018 215 N CA 3.259 56.219 53.050 -0.150 0.000 0.858 215 N CB 0.099 38.508 38.487 -0.131 0.000 0.989 215 N HN -0.335 7.891 8.380 -0.256 0.000 0.426 216 K N 0.363 120.684 120.400 -0.132 0.000 2.296 216 K HA -0.093 nan 4.320 nan 0.000 0.200 216 K C 1.486 178.017 176.600 -0.116 0.000 1.048 216 K CA 1.464 57.674 56.287 -0.128 0.000 0.966 216 K CB -0.047 32.359 32.500 -0.157 0.000 0.754 216 K HN -0.305 7.770 8.250 -0.148 0.086 0.466 217 L N -3.549 117.613 121.223 -0.102 0.000 2.552 217 L HA -0.021 nan 4.340 nan 0.000 0.227 217 L C 0.146 176.978 176.870 -0.062 0.000 1.146 217 L CA 0.381 55.171 54.840 -0.083 0.000 0.858 217 L CB 0.095 42.130 42.059 -0.042 0.000 0.969 217 L HN -0.192 7.970 8.230 -0.112 0.000 0.451 218 G N -3.331 105.431 108.800 -0.063 0.000 2.160 218 G HA2 -0.353 nan 3.960 nan 0.000 0.251 218 G HA3 -0.353 nan 3.960 nan 0.000 0.251 218 G C 0.506 175.389 174.900 -0.027 0.000 1.008 218 G CA 0.857 45.929 45.100 -0.047 0.000 0.724 218 G HN -0.712 7.343 8.290 -0.079 0.187 0.514 219 K N -2.566 117.821 120.400 -0.022 0.000 2.413 219 K HA 0.144 nan 4.320 nan 0.000 0.204 219 K C -1.290 175.270 176.600 -0.067 0.000 1.041 219 K CA -0.841 55.449 56.287 0.004 0.000 1.082 219 K CB 1.226 33.808 32.500 0.137 0.000 0.871 219 K HN -0.283 7.916 8.250 -0.047 0.023 0.535 220 N N 0.000 118.639 118.700 -0.102 0.000 1.763 220 N HA 0.000 nan 4.740 nan 0.000 0.220 220 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 220 N CB 0.000 38.364 38.487 -0.206 0.000 1.341 220 N HN 0.000 8.324 8.380 -0.094 0.000 0.667