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 3jrm_1_P DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMYS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.006 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 R N 1.418 121.922 120.500 0.006 0.000 2.062 5 R HA -0.007 4.330 4.340 -0.005 0.000 0.229 5 R C 1.785 178.090 176.300 0.008 0.000 1.128 5 R CA 1.655 57.759 56.100 0.007 0.000 0.960 5 R CB -0.236 30.068 30.300 0.005 0.000 0.855 5 R HN 0.663 nan 8.270 nan 0.000 0.432 6 A N 1.454 124.278 122.820 0.006 0.000 1.940 6 A HA -0.162 4.155 4.320 -0.005 0.000 0.219 6 A C 2.379 179.968 177.584 0.009 0.000 1.176 6 A CA 1.799 53.840 52.037 0.006 0.000 0.631 6 A CB -0.730 18.273 19.000 0.004 0.000 0.814 6 A HN 0.411 nan 8.150 nan 0.000 0.446 7 A N -0.294 122.531 122.820 0.009 0.000 1.902 7 A HA -0.071 4.247 4.320 -0.005 0.000 0.217 7 A C 2.186 179.779 177.584 0.015 0.000 1.181 7 A CA 1.552 53.596 52.037 0.011 0.000 0.623 7 A CB -0.620 18.385 19.000 0.010 0.000 0.818 7 A HN 0.479 nan 8.150 nan 0.000 0.443 8 L N -0.537 120.695 121.223 0.015 0.000 2.012 8 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 8 L C 2.532 179.415 176.870 0.022 0.000 1.073 8 L CA 1.468 56.319 54.840 0.018 0.000 0.748 8 L CB -0.504 41.564 42.059 0.016 0.000 0.891 8 L HN 0.396 nan 8.230 nan 0.000 0.431 9 I N -0.806 119.775 120.570 0.019 0.000 2.163 9 I HA -0.321 3.846 4.170 -0.005 0.000 0.243 9 I C 2.676 178.809 176.117 0.026 0.000 1.085 9 I CA 1.104 62.416 61.300 0.021 0.000 1.347 9 I CB -0.257 37.752 38.000 0.016 0.000 1.044 9 I HN 0.327 nan 8.210 nan 0.000 0.408 10 Q N 1.218 121.032 119.800 0.023 0.000 2.084 10 Q HA -0.181 4.156 4.340 -0.005 0.000 0.202 10 Q C 1.905 177.924 176.000 0.032 0.000 0.978 10 Q CA 1.738 57.556 55.803 0.024 0.000 0.844 10 Q CB -0.267 28.482 28.738 0.017 0.000 0.898 10 Q HN 0.423 nan 8.270 nan 0.000 0.426 11 N N -0.195 118.525 118.700 0.032 0.000 2.069 11 N HA -0.145 4.592 4.740 -0.005 0.000 0.191 11 N C 1.758 177.306 175.510 0.063 0.000 1.031 11 N CA 1.105 54.179 53.050 0.039 0.000 0.852 11 N CB -0.475 38.033 38.487 0.035 0.000 1.018 11 N HN 0.257 nan 8.380 nan 0.000 0.423 12 L N 0.901 122.164 121.223 0.067 0.000 1.990 12 L HA -0.186 4.152 4.340 -0.005 0.000 0.213 12 L C 2.471 179.415 176.870 0.124 0.000 1.072 12 L CA 1.454 56.351 54.840 0.095 0.000 0.755 12 L CB -0.195 41.898 42.059 0.056 0.000 0.889 12 L HN 0.197 nan 8.230 nan 0.000 0.432 13 R N -0.653 119.898 120.500 0.084 0.000 2.115 13 R HA -0.118 4.219 4.340 -0.005 0.000 0.226 13 R C 1.838 178.188 176.300 0.083 0.000 1.100 13 R CA 1.146 57.298 56.100 0.087 0.000 0.980 13 R CB -0.255 30.079 30.300 0.057 0.000 0.875 13 R HN 0.364 nan 8.270 nan 0.000 0.445 14 D N 0.282 120.718 120.400 0.059 0.000 2.144 14 D HA -0.117 4.520 4.640 -0.005 0.000 0.199 14 D C 1.872 178.184 176.300 0.020 0.000 0.984 14 D CA 1.748 55.769 54.000 0.034 0.000 0.834 14 D CB -0.117 40.696 40.800 0.021 0.000 0.955 14 D HN 0.218 nan 8.370 nan 0.000 0.465 15 S N -1.331 114.394 115.700 0.042 0.000 2.527 15 S HA -0.060 4.407 4.470 -0.005 0.000 0.222 15 S C 0.395 174.884 174.600 -0.185 0.000 0.985 15 S CA 0.017 58.191 58.200 -0.045 0.000 0.921 15 S CB -0.146 63.061 63.200 0.010 0.000 0.772 15 S HN 0.177 nan 8.310 nan 0.000 0.529 16 Y N 2.617 122.921 120.300 0.006 0.000 2.628 16 Y HA 0.392 4.939 4.550 -0.005 0.000 0.354 16 Y C 0.584 176.493 175.900 0.015 0.000 1.061 16 Y CA -0.844 57.259 58.100 0.005 0.000 1.251 16 Y CB 0.921 39.385 38.460 0.006 0.000 1.098 16 Y HN 0.263 nan 8.280 nan 0.000 0.626 17 T N -3.223 111.384 114.554 0.089 0.000 2.884 17 T HA 0.176 4.524 4.350 -0.005 0.000 0.277 17 T C 1.133 175.888 174.700 0.090 0.000 0.976 17 T CA -0.604 61.542 62.100 0.077 0.000 0.956 17 T CB 1.436 70.323 68.868 0.031 0.000 1.113 17 T HN 0.431 nan 8.240 nan 0.000 0.554 18 E N 0.120 120.376 120.200 0.093 0.000 2.265 18 E HA -0.110 4.237 4.350 -0.005 0.000 0.196 18 E C 1.829 178.471 176.600 0.071 0.000 0.996 18 E CA 1.349 57.820 56.400 0.118 0.000 0.832 18 E CB -0.653 29.115 29.700 0.113 0.000 0.756 18 E HN 0.823 nan 8.360 nan 0.000 0.491 19 T N -0.239 114.331 114.554 0.026 0.000 2.904 19 T HA -0.055 4.292 4.350 -0.005 0.000 0.267 19 T C 2.050 176.760 174.700 0.018 0.000 1.059 19 T CA 1.111 63.228 62.100 0.029 0.000 1.137 19 T CB -0.100 68.766 68.868 -0.003 0.000 0.879 19 T HN 0.078 nan 8.240 nan 0.000 0.467 20 S N 2.530 118.225 115.700 -0.007 0.000 2.356 20 S HA -0.146 4.322 4.470 -0.005 0.000 0.223 20 S C 2.553 177.100 174.600 -0.087 0.000 1.032 20 S CA 1.475 59.646 58.200 -0.049 0.000 1.005 20 S CB -0.574 62.608 63.200 -0.031 0.000 0.867 20 S HN 0.750 nan 8.310 nan 0.000 0.449 21 S N 1.490 117.161 115.700 -0.050 0.000 2.387 21 S HA -0.012 4.455 4.470 -0.005 0.000 0.226 21 S C 1.617 176.001 174.600 -0.361 0.000 1.026 21 S CA 0.670 58.754 58.200 -0.195 0.000 0.972 21 S CB -0.718 62.465 63.200 -0.029 0.000 0.814 21 S HN 0.411 nan 8.310 nan 0.000 0.477 22 F N 3.252 123.023 119.950 -0.298 0.000 2.146 22 F HA 0.137 4.661 4.527 -0.004 0.000 0.298 22 F C 2.562 178.181 175.800 -0.301 0.000 1.096 22 F CA 0.427 58.240 58.000 -0.312 0.000 1.275 22 F CB -1.050 37.822 39.000 -0.214 0.000 1.008 22 F HN 0.251 nan 8.300 nan 0.000 0.480 23 A N 0.013 122.674 122.820 -0.264 0.000 1.903 23 A HA -0.233 4.084 4.320 -0.005 0.000 0.219 23 A C 2.353 179.679 177.584 -0.429 0.000 1.191 23 A CA 2.541 54.392 52.037 -0.311 0.000 0.638 23 A CB -1.500 17.394 19.000 -0.177 0.000 0.823 23 A HN 0.273 nan 8.150 nan 0.000 0.451 24 V N 0.380 119.997 119.914 -0.494 0.000 2.343 24 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 24 V C 2.420 177.977 176.094 -0.895 0.000 1.051 24 V CA 1.760 63.639 62.300 -0.703 0.000 1.036 24 V CB -0.635 30.688 31.823 -0.834 0.000 0.654 24 V HN 0.535 nan 8.190 nan 0.000 0.451 25 I N -0.127 119.952 120.570 -0.818 0.000 2.315 25 I HA -0.170 3.997 4.170 -0.005 0.000 0.248 25 I C 2.496 178.345 176.117 -0.446 0.000 1.117 25 I CA 1.442 62.368 61.300 -0.624 0.000 1.404 25 I CB -1.055 36.591 38.000 -0.589 0.000 1.071 25 I HN 0.468 nan 8.210 nan 0.000 0.419 26 E N 0.476 120.303 120.200 -0.623 0.000 2.077 26 E HA -0.274 4.073 4.350 -0.005 0.000 0.193 26 E C 2.028 178.491 176.600 -0.228 0.000 0.989 26 E CA 1.321 57.442 56.400 -0.466 0.000 0.800 26 E CB 0.027 29.391 29.700 -0.560 0.000 0.746 26 E HN 0.324 nan 8.360 nan 0.000 0.452 27 E N 0.338 120.407 120.200 -0.217 0.000 2.051 27 E HA -0.194 4.153 4.350 -0.005 0.000 0.192 27 E C 1.585 178.246 176.600 0.101 0.000 0.991 27 E CA 1.294 57.652 56.400 -0.071 0.000 0.799 27 E CB -0.307 29.338 29.700 -0.092 0.000 0.748 27 E HN 0.267 nan 8.360 nan 0.000 0.449 28 W N 0.688 121.904 121.300 -0.140 0.000 2.338 28 W HA 0.014 4.671 4.660 -0.005 0.000 0.304 28 W C 2.469 178.936 176.519 -0.088 0.000 1.212 28 W CA 1.348 58.630 57.345 -0.106 0.000 1.264 28 W CB -1.307 28.086 29.460 -0.111 0.000 1.142 28 W HN 0.274 nan 8.180 nan 0.000 0.512 29 A N -0.411 122.479 122.820 0.117 0.000 1.969 29 A HA 0.147 4.464 4.320 -0.005 0.000 0.218 29 A C 2.017 179.616 177.584 0.024 0.000 1.169 29 A CA 2.305 54.371 52.037 0.048 0.000 0.635 29 A CB -0.781 18.220 19.000 0.002 0.000 0.810 29 A HN 0.115 nan 8.150 nan 0.000 0.445 30 A N -1.135 121.693 122.820 0.013 0.000 2.930 30 A HA 0.479 4.796 4.320 -0.005 0.000 0.213 30 A C 2.299 179.891 177.584 0.012 0.000 2.276 30 A CA 0.957 52.995 52.037 0.002 0.000 1.182 30 A CB -1.369 17.621 19.000 -0.017 0.000 1.301 30 A HN 0.682 nan 8.150 nan 0.000 0.481 31 G N -0.647 108.160 108.800 0.012 0.000 2.491 31 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.218 31 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.218 31 G C 1.491 176.404 174.900 0.021 0.000 1.180 31 G CA 2.095 47.204 45.100 0.015 0.000 0.774 31 G HN 0.493 nan 8.290 nan 0.000 0.562 32 T N 1.319 115.900 114.554 0.044 0.000 2.708 32 T HA -0.054 4.293 4.350 -0.005 0.000 0.266 32 T C 2.433 177.117 174.700 -0.027 0.000 1.037 32 T CA 1.117 63.224 62.100 0.012 0.000 1.146 32 T CB -0.265 68.611 68.868 0.014 0.000 0.865 32 T HN 0.149 nan 8.240 nan 0.000 0.435 33 L N 0.603 121.814 121.223 -0.020 0.000 2.131 33 L HA -0.104 4.233 4.340 -0.005 0.000 0.210 33 L C 2.980 179.842 176.870 -0.013 0.000 1.092 33 L CA 1.178 56.001 54.840 -0.028 0.000 0.759 33 L CB -0.485 41.564 42.059 -0.017 0.000 0.903 33 L HN 0.312 nan 8.230 nan 0.000 0.435 34 Q N -0.389 119.409 119.800 -0.003 0.000 2.046 34 Q HA -0.255 4.082 4.340 -0.005 0.000 0.200 34 Q C 2.127 178.128 176.000 0.003 0.000 0.975 34 Q CA 1.668 57.471 55.803 0.000 0.000 0.836 34 Q CB 0.035 28.774 28.738 0.003 0.000 0.896 34 Q HN 0.333 nan 8.270 nan 0.000 0.428 35 E N 1.090 121.292 120.200 0.003 0.000 2.085 35 E HA -0.176 4.172 4.350 -0.005 0.000 0.194 35 E C 1.691 178.301 176.600 0.016 0.000 0.994 35 E CA 1.230 57.636 56.400 0.009 0.000 0.801 35 E CB -0.329 29.375 29.700 0.007 0.000 0.743 35 E HN 0.345 nan 8.360 nan 0.000 0.453 36 I N 0.740 121.315 120.570 0.008 0.000 2.163 36 I HA -0.253 3.914 4.170 -0.005 0.000 0.243 36 I C 2.567 178.696 176.117 0.019 0.000 1.085 36 I CA 1.418 62.733 61.300 0.024 0.000 1.347 36 I CB -0.385 37.614 38.000 -0.001 0.000 1.044 36 I HN 0.195 nan 8.210 nan 0.000 0.408 37 E N 0.902 121.105 120.200 0.005 0.000 2.070 37 E HA -0.228 4.119 4.350 -0.005 0.000 0.197 37 E C 2.232 178.834 176.600 0.003 0.000 1.004 37 E CA 1.747 58.147 56.400 0.000 0.000 0.805 37 E CB -0.388 29.311 29.700 -0.002 0.000 0.744 37 E HN 0.599 nan 8.360 nan 0.000 0.451 38 G N 1.164 109.970 108.800 0.009 0.000 2.421 38 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.216 38 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.216 38 G C 1.743 176.651 174.900 0.013 0.000 1.171 38 G CA 0.724 45.831 45.100 0.010 0.000 0.775 38 G HN 0.209 nan 8.290 nan 0.000 0.543 39 I N 1.473 122.058 120.570 0.025 0.000 2.208 39 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 39 I C 3.298 179.413 176.117 -0.003 0.000 1.097 39 I CA 0.984 62.303 61.300 0.032 0.000 1.363 39 I CB -0.226 37.827 38.000 0.089 0.000 1.051 39 I HN 0.257 nan 8.210 nan 0.000 0.413 40 A N 0.650 123.464 122.820 -0.011 0.000 1.908 40 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 40 A C 2.317 179.884 177.584 -0.028 0.000 1.181 40 A CA 1.550 53.566 52.037 -0.035 0.000 0.627 40 A CB -0.309 18.673 19.000 -0.029 0.000 0.818 40 A HN 0.214 nan 8.150 nan 0.000 0.445 41 K N -0.266 120.127 120.400 -0.012 0.000 2.103 41 K HA 0.088 4.406 4.320 -0.005 0.000 0.204 41 K C 2.298 178.897 176.600 -0.001 0.000 1.052 41 K CA 1.157 57.441 56.287 -0.006 0.000 0.945 41 K CB -0.834 31.665 32.500 -0.001 0.000 0.722 41 K HN 0.429 nan 8.250 nan 0.000 0.443 42 A N 1.799 124.619 122.820 0.001 0.000 1.883 42 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 42 A C 2.447 180.033 177.584 0.003 0.000 1.186 42 A CA 2.398 54.438 52.037 0.004 0.000 0.624 42 A CB -0.732 18.272 19.000 0.007 0.000 0.822 42 A HN 0.301 nan 8.150 nan 0.000 0.444 43 A N -0.312 122.501 122.820 -0.012 0.000 1.877 43 A HA 0.151 4.468 4.320 -0.005 0.000 0.216 43 A C 2.526 180.118 177.584 0.013 0.000 1.186 43 A CA 2.238 54.265 52.037 -0.018 0.000 0.620 43 A CB -1.071 17.891 19.000 -0.064 0.000 0.822 43 A HN 1.136 nan 8.150 nan 0.000 0.443 44 A N -0.819 122.001 122.820 -0.000 0.000 1.933 44 A HA -0.164 4.154 4.320 -0.005 0.000 0.218 44 A C 2.073 179.697 177.584 0.067 0.000 1.175 44 A CA 1.692 53.740 52.037 0.020 0.000 0.628 44 A CB -0.443 18.551 19.000 -0.010 0.000 0.814 44 A HN 0.563 nan 8.150 nan 0.000 0.444 45 E N 0.021 120.246 120.200 0.041 0.000 2.028 45 E HA -0.149 4.199 4.350 -0.005 0.000 0.191 45 E C 2.317 178.946 176.600 0.049 0.000 0.988 45 E CA 1.158 57.581 56.400 0.039 0.000 0.799 45 E CB -0.271 29.443 29.700 0.023 0.000 0.755 45 E HN 0.493 nan 8.360 nan 0.000 0.447 46 A N 1.105 123.953 122.820 0.047 0.000 1.940 46 A HA -0.229 4.089 4.320 -0.005 0.000 0.219 46 A C 2.133 179.757 177.584 0.067 0.000 1.176 46 A CA 1.746 53.811 52.037 0.047 0.000 0.631 46 A CB -0.953 18.067 19.000 0.033 0.000 0.814 46 A HN 0.442 nan 8.150 nan 0.000 0.446 47 H N -0.318 118.752 119.070 -0.001 0.000 2.387 47 H HA -0.118 4.435 4.556 -0.004 0.000 0.299 47 H C 2.274 177.606 175.328 0.007 0.000 1.090 47 H CA 1.713 57.761 56.048 0.001 0.000 1.332 47 H CB -0.304 29.449 29.762 -0.015 0.000 1.386 47 H HN 0.438 nan 8.280 nan 0.000 0.516 48 G N 0.330 109.163 108.800 0.054 0.000 2.421 48 G HA2 -0.196 3.762 3.960 -0.005 0.000 0.216 48 G HA3 -0.196 3.762 3.960 -0.005 0.000 0.216 48 G C 1.960 176.846 174.900 -0.023 0.000 1.171 48 G CA 0.993 46.099 45.100 0.009 0.000 0.775 48 G HN 0.332 nan 8.290 nan 0.000 0.543 49 V N 1.213 121.127 119.914 -0.000 0.000 2.282 49 V HA -0.223 3.894 4.120 -0.005 0.000 0.249 49 V C 2.809 178.910 176.094 0.011 0.000 1.057 49 V CA 1.917 64.223 62.300 0.011 0.000 1.032 49 V CB -0.413 31.424 31.823 0.024 0.000 0.645 49 V HN 0.403 nan 8.190 nan 0.000 0.447 50 I N -0.605 119.959 120.570 -0.010 0.000 2.315 50 I HA -0.203 3.964 4.170 -0.005 0.000 0.248 50 I C 2.707 178.778 176.117 -0.076 0.000 1.117 50 I CA 1.500 62.804 61.300 0.006 0.000 1.404 50 I CB -0.462 37.522 38.000 -0.025 0.000 1.071 50 I HN 0.207 nan 8.210 nan 0.000 0.419 51 R N 1.322 121.713 120.500 -0.181 0.000 2.091 51 R HA -0.185 4.152 4.340 -0.005 0.000 0.238 51 R C 1.445 177.705 176.300 -0.067 0.000 1.136 51 R CA 1.773 57.769 56.100 -0.173 0.000 0.959 51 R CB -0.207 29.971 30.300 -0.202 0.000 0.856 51 R HN 0.347 nan 8.270 nan 0.000 0.437 52 N N 0.378 119.059 118.700 -0.031 0.000 2.515 52 N HA 0.005 4.742 4.740 -0.005 0.000 0.191 52 N C -0.478 175.051 175.510 0.031 0.000 1.182 52 N CA 0.365 53.415 53.050 0.001 0.000 0.879 52 N CB 0.492 38.982 38.487 0.005 0.000 0.984 52 N HN 0.060 nan 8.380 nan 0.000 0.453 53 S N -0.389 115.351 115.700 0.067 0.000 2.565 53 S HA 0.418 4.885 4.470 -0.005 0.000 0.290 53 S C 0.220 174.922 174.600 0.169 0.000 1.150 53 S CA -0.538 57.746 58.200 0.140 0.000 1.058 53 S CB 1.911 65.275 63.200 0.274 0.000 1.032 53 S HN -0.000 nan 8.310 nan 0.000 0.510 54 T N 2.910 117.560 114.554 0.161 0.000 2.794 54 T HA 0.421 4.768 4.350 -0.005 0.000 0.280 54 T C -1.195 173.656 174.700 0.251 0.000 0.987 54 T CA -0.211 61.989 62.100 0.167 0.000 0.993 54 T CB 0.224 69.142 68.868 0.082 0.000 0.939 54 T HN 0.380 nan 8.240 nan 0.000 0.449 55 Y N 1.557 121.856 120.300 -0.002 0.000 2.320 55 Y HA 0.623 5.171 4.550 -0.005 0.000 0.334 55 Y C 0.817 176.717 175.900 -0.000 0.000 1.055 55 Y CA -0.678 57.422 58.100 0.000 0.000 1.143 55 Y CB 1.444 39.906 38.460 0.003 0.000 1.193 55 Y HN 0.833 nan 8.280 nan 0.000 0.477 56 G N 2.166 110.996 108.800 0.050 0.000 2.788 56 G HA2 0.264 4.221 3.960 -0.005 0.000 0.293 56 G HA3 0.264 4.221 3.960 -0.005 0.000 0.293 56 G C 0.517 175.422 174.900 0.008 0.000 1.305 56 G CA -0.829 44.289 45.100 0.030 0.000 1.005 56 G HN 0.607 nan 8.290 nan 0.000 0.496 57 R N -0.539 119.965 120.500 0.007 0.000 2.185 57 R HA -0.176 4.162 4.340 -0.005 0.000 0.247 57 R C 2.558 178.842 176.300 -0.026 0.000 1.159 57 R CA 1.915 58.014 56.100 -0.001 0.000 0.988 57 R CB -0.564 29.735 30.300 -0.001 0.000 0.871 57 R HN 0.525 nan 8.270 nan 0.000 0.458 58 A N 0.693 123.486 122.820 -0.045 0.000 1.917 58 A HA -0.249 4.068 4.320 -0.005 0.000 0.219 58 A C 1.986 179.512 177.584 -0.096 0.000 1.182 58 A CA 1.725 53.723 52.037 -0.065 0.000 0.633 58 A CB -0.410 18.546 19.000 -0.073 0.000 0.819 58 A HN 0.380 nan 8.150 nan 0.000 0.448 59 Q N -0.710 119.000 119.800 -0.149 0.000 2.297 59 Q HA 0.174 4.511 4.340 -0.005 0.000 0.204 59 Q C 2.061 178.013 176.000 -0.080 0.000 0.962 59 Q CA 1.240 56.911 55.803 -0.220 0.000 0.879 59 Q CB -0.577 27.825 28.738 -0.560 0.000 0.947 59 Q HN 0.670 nan 8.270 nan 0.000 0.462 60 A N 0.084 122.886 122.820 -0.030 0.000 2.168 60 A HA -0.100 4.217 4.320 -0.005 0.000 0.215 60 A C 1.532 179.103 177.584 -0.022 0.000 1.152 60 A CA 0.869 52.902 52.037 -0.007 0.000 0.716 60 A CB -0.077 18.926 19.000 0.005 0.000 0.794 60 A HN 0.299 nan 8.150 nan 0.000 0.465 61 E N -1.080 119.100 120.200 -0.033 0.000 2.447 61 E HA 0.112 4.459 4.350 -0.005 0.000 0.195 61 E C 0.384 176.967 176.600 -0.029 0.000 1.028 61 E CA 0.195 56.577 56.400 -0.029 0.000 0.876 61 E CB 0.267 29.949 29.700 -0.029 0.000 0.885 61 E HN 0.441 nan 8.360 nan 0.000 0.500 62 K N 0.094 120.474 120.400 -0.033 0.000 2.464 62 K HA 0.331 4.649 4.320 -0.005 0.000 0.253 62 K C -1.304 175.290 176.600 -0.010 0.000 0.933 62 K CA -0.492 55.781 56.287 -0.023 0.000 0.801 62 K CB 2.035 34.517 32.500 -0.029 0.000 1.271 62 K HN -0.204 nan 8.250 nan 0.000 0.430 63 S N 4.265 119.969 115.700 0.007 0.000 2.439 63 S HA 0.284 4.752 4.470 -0.005 0.000 0.282 63 S C -2.463 172.178 174.600 0.068 0.000 1.170 63 S CA -1.131 57.095 58.200 0.043 0.000 1.054 63 S CB 0.757 63.983 63.200 0.043 0.000 0.956 63 S HN 0.410 nan 8.310 nan 0.000 0.490 64 P HA 0.115 nan 4.420 nan 0.000 0.261 64 P C 0.308 177.647 177.300 0.066 0.000 1.203 64 P CA 0.057 63.202 63.100 0.074 0.000 0.767 64 P CB 0.373 32.136 31.700 0.103 0.000 0.785 65 E N 1.849 122.071 120.200 0.038 0.000 2.268 65 E HA -0.215 4.132 4.350 -0.005 0.000 0.195 65 E C 1.693 178.304 176.600 0.017 0.000 0.995 65 E CA 0.660 57.077 56.400 0.028 0.000 0.836 65 E CB 0.099 29.811 29.700 0.019 0.000 0.763 65 E HN 0.584 nan 8.360 nan 0.000 0.491 66 Q N 0.558 120.367 119.800 0.015 0.000 2.084 66 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 66 Q C 2.180 178.172 176.000 -0.013 0.000 0.978 66 Q CA 1.052 56.859 55.803 0.007 0.000 0.844 66 Q CB 0.093 28.839 28.738 0.013 0.000 0.898 66 Q HN 0.314 nan 8.270 nan 0.000 0.426 67 L N 0.182 121.388 121.223 -0.028 0.000 2.056 67 L HA -0.174 4.164 4.340 -0.005 0.000 0.207 67 L C 2.448 179.223 176.870 -0.158 0.000 1.078 67 L CA 0.780 55.548 54.840 -0.120 0.000 0.749 67 L CB -0.601 41.340 42.059 -0.197 0.000 0.901 67 L HN 0.300 nan 8.230 nan 0.000 0.433 68 L N 0.063 121.241 121.223 -0.076 0.000 2.079 68 L HA -0.135 4.202 4.340 -0.005 0.000 0.210 68 L C 2.702 179.563 176.870 -0.015 0.000 1.081 68 L CA 1.347 56.168 54.840 -0.032 0.000 0.752 68 L CB -1.103 40.978 42.059 0.037 0.000 0.896 68 L HN 0.300 nan 8.230 nan 0.000 0.433 69 G N -0.420 108.375 108.800 -0.008 0.000 2.414 69 G HA2 -0.185 3.773 3.960 -0.005 0.000 0.215 69 G HA3 -0.185 3.773 3.960 -0.005 0.000 0.215 69 G C 1.604 176.510 174.900 0.009 0.000 1.188 69 G CA 0.823 45.927 45.100 0.007 0.000 0.783 69 G HN 0.154 nan 8.290 nan 0.000 0.537 70 V N 1.014 120.924 119.914 -0.007 0.000 2.287 70 V HA -0.177 3.940 4.120 -0.005 0.000 0.248 70 V C 2.964 179.072 176.094 0.023 0.000 1.053 70 V CA 1.721 64.022 62.300 0.000 0.000 1.027 70 V CB -0.470 31.338 31.823 -0.025 0.000 0.646 70 V HN 0.338 nan 8.190 nan 0.000 0.447 71 L N -0.600 120.616 121.223 -0.011 0.000 2.046 71 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 71 L C 2.621 179.549 176.870 0.096 0.000 1.077 71 L CA 1.673 56.536 54.840 0.039 0.000 0.747 71 L CB -0.573 41.461 42.059 -0.042 0.000 0.896 71 L HN 0.338 nan 8.230 nan 0.000 0.432 72 Q N 0.363 120.199 119.800 0.059 0.000 2.170 72 Q HA -0.216 4.122 4.340 -0.005 0.000 0.203 72 Q C 2.224 178.267 176.000 0.071 0.000 0.976 72 Q CA 1.534 57.374 55.803 0.062 0.000 0.858 72 Q CB -0.126 28.639 28.738 0.044 0.000 0.907 72 Q HN 0.245 nan 8.270 nan 0.000 0.433 73 R N -1.426 119.121 120.500 0.077 0.000 2.075 73 R HA -0.160 4.177 4.340 -0.005 0.000 0.232 73 R C 1.990 178.357 176.300 0.111 0.000 1.126 73 R CA 1.305 57.452 56.100 0.078 0.000 0.963 73 R CB -0.387 29.954 30.300 0.067 0.000 0.858 73 R HN 0.394 nan 8.270 nan 0.000 0.435 74 Y N 1.358 121.659 120.300 0.003 0.000 2.181 74 Y HA -0.245 4.302 4.550 -0.005 0.000 0.288 74 Y C 2.349 178.253 175.900 0.006 0.000 1.146 74 Y CA 2.102 60.201 58.100 -0.001 0.000 1.164 74 Y CB -0.326 38.130 38.460 -0.006 0.000 0.982 74 Y HN 0.162 nan 8.280 nan 0.000 0.515 75 Q N -0.166 119.634 119.800 -0.000 0.000 2.124 75 Q HA -0.204 4.134 4.340 -0.005 0.000 0.202 75 Q C 1.457 177.425 176.000 -0.053 0.000 0.977 75 Q CA 1.960 57.714 55.803 -0.082 0.000 0.850 75 Q CB -0.087 28.664 28.738 0.022 0.000 0.901 75 Q HN 0.461 nan 8.270 nan 0.000 0.429 76 D N 0.340 120.744 120.400 0.007 0.000 2.117 76 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 76 D C 1.864 178.169 176.300 0.009 0.000 0.982 76 D CA 0.700 54.736 54.000 0.060 0.000 0.828 76 D CB -0.175 40.660 40.800 0.059 0.000 0.967 76 D HN 0.254 nan 8.370 nan 0.000 0.464 77 L N 0.528 121.716 121.223 -0.058 0.000 1.994 77 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 77 L C 2.236 179.022 176.870 -0.139 0.000 1.071 77 L CA 1.604 56.388 54.840 -0.093 0.000 0.745 77 L CB -0.439 41.563 42.059 -0.096 0.000 0.892 77 L HN 0.031 nan 8.230 nan 0.000 0.431 78 C N -0.468 118.665 119.300 -0.279 0.000 2.401 78 C HA -0.260 4.197 4.460 -0.005 0.000 0.276 78 C C 2.692 177.665 174.990 -0.029 0.000 1.233 78 C CA 1.293 60.157 59.018 -0.257 0.000 1.753 78 C CB -1.654 25.815 27.740 -0.452 0.000 2.029 78 C HN 0.722 nan 8.230 nan 0.000 0.478 79 H N 1.001 120.006 119.070 -0.108 0.000 2.319 79 H HA -0.147 4.407 4.556 -0.004 0.000 0.299 79 H C 1.954 177.319 175.328 0.062 0.000 1.092 79 H CA 1.730 57.762 56.048 -0.026 0.000 1.302 79 H CB -0.107 29.639 29.762 -0.028 0.000 1.373 79 H HN 0.469 nan 8.280 nan 0.000 0.497 80 N N 0.443 119.098 118.700 -0.076 0.000 2.142 80 N HA -0.121 4.616 4.740 -0.005 0.000 0.186 80 N C 2.175 177.738 175.510 0.088 0.000 1.023 80 N CA 1.099 54.093 53.050 -0.092 0.000 0.852 80 N CB -0.390 38.055 38.487 -0.070 0.000 0.998 80 N HN 0.198 nan 8.380 nan 0.000 0.424 81 V N 0.964 120.933 119.914 0.092 0.000 2.407 81 V HA -0.243 3.874 4.120 -0.005 0.000 0.248 81 V C 2.062 178.302 176.094 0.244 0.000 1.055 81 V CA 1.348 63.735 62.300 0.144 0.000 1.049 81 V CB -0.712 31.030 31.823 -0.134 0.000 0.662 81 V HN 0.264 nan 8.190 nan 0.000 0.455 82 Y N 0.134 120.480 120.300 0.077 0.000 2.145 82 Y HA -0.309 4.239 4.550 -0.004 0.000 0.286 82 Y C 2.624 178.600 175.900 0.127 0.000 1.145 82 Y CA 2.241 60.401 58.100 0.101 0.000 1.148 82 Y CB -0.464 38.048 38.460 0.086 0.000 0.981 82 Y HN 0.238 nan 8.280 nan 0.000 0.507 83 C N 0.274 119.767 119.300 0.322 0.000 2.435 83 C HA -0.180 4.277 4.460 -0.005 0.000 0.279 83 C C 2.573 177.624 174.990 0.101 0.000 1.321 83 C CA 1.344 60.485 59.018 0.206 0.000 1.752 83 C CB -1.108 26.721 27.740 0.148 0.000 1.959 83 C HN 0.638 nan 8.230 nan 0.000 0.500 84 Q N 0.660 120.537 119.800 0.128 0.000 2.083 84 Q HA -0.060 4.278 4.340 -0.005 0.000 0.198 84 Q C 2.545 178.553 176.000 0.014 0.000 0.969 84 Q CA 1.577 57.417 55.803 0.061 0.000 0.838 84 Q CB -0.344 28.495 28.738 0.168 0.000 0.900 84 Q HN 0.703 nan 8.270 nan 0.000 0.436 85 A N 1.382 124.321 122.820 0.200 0.000 1.917 85 A HA -0.240 4.077 4.320 -0.005 0.000 0.219 85 A C 1.906 179.469 177.584 -0.035 0.000 1.182 85 A CA 1.504 53.626 52.037 0.142 0.000 0.633 85 A CB -0.396 18.689 19.000 0.142 0.000 0.819 85 A HN 0.227 nan 8.150 nan 0.000 0.448 86 E N -0.541 119.602 120.200 -0.094 0.000 2.204 86 E HA -0.100 4.247 4.350 -0.005 0.000 0.194 86 E C 2.060 178.624 176.600 -0.059 0.000 0.989 86 E CA 1.422 57.757 56.400 -0.108 0.000 0.824 86 E CB -0.553 29.079 29.700 -0.113 0.000 0.756 86 E HN 0.651 nan 8.360 nan 0.000 0.477 87 T N 1.654 116.196 114.554 -0.020 0.000 2.708 87 T HA -0.082 4.265 4.350 -0.005 0.000 0.266 87 T C 2.123 176.820 174.700 -0.005 0.000 1.037 87 T CA 0.890 63.013 62.100 0.037 0.000 1.146 87 T CB -0.158 68.732 68.868 0.035 0.000 0.865 87 T HN 0.137 nan 8.240 nan 0.000 0.435 88 I N 0.647 121.174 120.570 -0.073 0.000 2.226 88 I HA -0.166 4.001 4.170 -0.005 0.000 0.245 88 I C 2.802 178.924 176.117 0.009 0.000 1.100 88 I CA 1.304 62.574 61.300 -0.050 0.000 1.374 88 I CB -0.398 37.531 38.000 -0.117 0.000 1.057 88 I HN 0.120 nan 8.210 nan 0.000 0.413 89 R N 0.180 120.671 120.500 -0.016 0.000 2.096 89 R HA -0.131 4.206 4.340 -0.005 0.000 0.235 89 R C 2.342 178.616 176.300 -0.043 0.000 1.127 89 R CA 1.910 58.001 56.100 -0.015 0.000 0.968 89 R CB -0.484 29.794 30.300 -0.037 0.000 0.861 89 R HN 0.330 nan 8.270 nan 0.000 0.440 90 T N 0.330 114.823 114.554 -0.102 0.000 2.821 90 T HA -0.075 4.272 4.350 -0.005 0.000 0.267 90 T C 1.908 176.545 174.700 -0.104 0.000 1.046 90 T CA 1.111 63.093 62.100 -0.198 0.000 1.139 90 T CB -0.059 68.502 68.868 -0.512 0.000 0.871 90 T HN -0.009 nan 8.240 nan 0.000 0.454 91 V N 1.314 121.224 119.914 -0.006 0.000 2.343 91 V HA -0.143 3.974 4.120 -0.005 0.000 0.247 91 V C 2.306 178.438 176.094 0.064 0.000 1.051 91 V CA 1.538 63.886 62.300 0.081 0.000 1.036 91 V CB -0.532 31.376 31.823 0.142 0.000 0.654 91 V HN 0.477 nan 8.190 nan 0.000 0.451 92 I N 0.245 120.849 120.570 0.056 0.000 2.162 92 I HA -0.156 4.011 4.170 -0.005 0.000 0.238 92 I C 2.706 178.826 176.117 0.005 0.000 1.076 92 I CA 1.387 62.709 61.300 0.037 0.000 1.353 92 I CB -0.728 37.299 38.000 0.045 0.000 1.063 92 I HN 0.245 nan 8.210 nan 0.000 0.408 93 A N 1.549 124.368 122.820 -0.001 0.000 1.948 93 A HA -0.210 4.107 4.320 -0.005 0.000 0.220 93 A C 2.258 179.839 177.584 -0.006 0.000 1.177 93 A CA 2.044 54.080 52.037 -0.002 0.000 0.636 93 A CB -1.084 17.911 19.000 -0.008 0.000 0.815 93 A HN 0.653 nan 8.150 nan 0.000 0.449 94 I N -4.542 116.019 120.570 -0.015 0.000 3.564 94 I HA 0.090 4.257 4.170 -0.005 0.000 0.294 94 I C 1.403 177.524 176.117 0.006 0.000 1.289 94 I CA 0.696 61.992 61.300 -0.007 0.000 1.325 94 I CB -0.125 37.867 38.000 -0.014 0.000 1.039 94 I HN 0.127 nan 8.210 nan 0.000 0.474 95 R N 0.827 121.329 120.500 0.004 0.000 2.472 95 R HA 0.445 4.782 4.340 -0.005 0.000 0.279 95 R C 0.207 176.494 176.300 -0.022 0.000 0.953 95 R CA -0.359 55.741 56.100 -0.001 0.000 1.088 95 R CB 0.598 30.902 30.300 0.008 0.000 1.197 95 R HN 0.302 nan 8.270 nan 0.000 0.536 96 I N 4.521 125.076 120.570 -0.025 0.000 2.581 96 I HA 0.014 4.181 4.170 -0.005 0.000 0.285 96 I C -1.538 174.572 176.117 -0.012 0.000 1.129 96 I CA -1.308 59.968 61.300 -0.040 0.000 1.397 96 I CB 0.431 38.422 38.000 -0.017 0.000 1.399 96 I HN -0.095 nan 8.210 nan 0.000 0.537 97 P HA 0.072 nan 4.420 nan 0.000 0.279 97 P C -0.411 176.898 177.300 0.015 0.000 1.282 97 P CA -0.648 62.446 63.100 -0.010 0.000 0.788 97 P CB 0.445 32.127 31.700 -0.030 0.000 1.139 98 E N -0.026 120.184 120.200 0.017 0.000 2.708 98 E HA -0.182 4.165 4.350 -0.005 0.000 0.260 98 E C -0.234 176.401 176.600 0.059 0.000 0.937 98 E CA 0.302 56.727 56.400 0.041 0.000 0.953 98 E CB -0.109 29.604 29.700 0.021 0.000 0.915 98 E HN 0.399 nan 8.360 nan 0.000 0.487 99 H N 4.188 123.264 119.070 0.010 0.000 2.886 99 H HA 0.187 4.740 4.556 -0.005 0.000 0.329 99 H C -0.698 174.636 175.328 0.010 0.000 1.044 99 H CA 0.557 56.615 56.048 0.018 0.000 1.456 99 H CB 0.456 30.231 29.762 0.021 0.000 1.464 99 H HN 0.357 nan 8.280 nan 0.000 0.573 100 K N 3.235 123.476 120.400 -0.264 0.000 2.532 100 K HA 0.109 4.426 4.320 -0.005 0.000 0.265 100 K C -0.096 176.391 176.600 -0.188 0.000 0.948 100 K CA -0.918 55.301 56.287 -0.114 0.000 0.842 100 K CB 1.773 34.229 32.500 -0.073 0.000 1.392 100 K HN 0.549 nan 8.250 nan 0.000 0.436 101 E N 0.161 120.323 120.200 -0.063 0.000 2.502 101 E HA 0.101 4.448 4.350 -0.005 0.000 0.194 101 E C -0.049 176.524 176.600 -0.046 0.000 1.062 101 E CA 0.201 56.574 56.400 -0.046 0.000 0.867 101 E CB 0.552 30.256 29.700 0.007 0.000 0.888 101 E HN 0.558 nan 8.360 nan 0.000 0.510 102 A N 0.268 123.057 122.820 -0.052 0.000 2.567 102 A HA 0.507 4.824 4.320 -0.005 0.000 0.289 102 A C -0.852 176.704 177.584 -0.047 0.000 1.177 102 A CA -0.206 51.808 52.037 -0.038 0.000 0.694 102 A CB 1.005 19.993 19.000 -0.020 0.000 1.292 102 A HN -0.026 nan 8.150 nan 0.000 0.425 103 D N -0.427 119.952 120.400 -0.036 0.000 2.705 103 D HA -0.123 4.514 4.640 -0.005 0.000 0.240 103 D C -0.213 176.056 176.300 -0.052 0.000 1.137 103 D CA 1.264 55.241 54.000 -0.039 0.000 0.677 103 D CB -1.059 39.718 40.800 -0.038 0.000 1.049 103 D HN 0.486 nan 8.370 nan 0.000 0.427 104 N N 0.234 118.904 118.700 -0.049 0.000 2.338 104 N HA 0.168 4.905 4.740 -0.005 0.000 0.251 104 N C 1.681 177.166 175.510 -0.041 0.000 1.199 104 N CA -0.287 52.731 53.050 -0.053 0.000 0.879 104 N CB 0.245 38.700 38.487 -0.054 0.000 1.159 104 N HN 0.375 nan 8.380 nan 0.000 0.514 105 L N -0.331 120.867 121.223 -0.041 0.000 2.056 105 L HA -0.020 4.317 4.340 -0.005 0.000 0.207 105 L C 2.374 179.212 176.870 -0.052 0.000 1.078 105 L CA 1.532 56.349 54.840 -0.039 0.000 0.749 105 L CB -0.467 41.569 42.059 -0.039 0.000 0.901 105 L HN 0.209 nan 8.230 nan 0.000 0.433 106 G N -0.495 108.265 108.800 -0.067 0.000 2.394 106 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.215 106 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.215 106 G C 1.603 176.442 174.900 -0.101 0.000 1.165 106 G CA 0.615 45.664 45.100 -0.085 0.000 0.784 106 G HN 0.154 nan 8.290 nan 0.000 0.535 107 V N 1.740 121.590 119.914 -0.105 0.000 2.380 107 V HA -0.202 3.915 4.120 -0.005 0.000 0.251 107 V C 3.309 179.312 176.094 -0.152 0.000 1.063 107 V CA 2.057 64.260 62.300 -0.162 0.000 1.055 107 V CB -0.863 30.893 31.823 -0.112 0.000 0.657 107 V HN 0.467 nan 8.190 nan 0.000 0.455 108 A N -0.364 122.429 122.820 -0.044 0.000 1.930 108 A HA -0.132 4.185 4.320 -0.005 0.000 0.217 108 A C 2.390 179.973 177.584 -0.002 0.000 1.175 108 A CA 1.885 53.933 52.037 0.019 0.000 0.627 108 A CB -0.587 18.425 19.000 0.019 0.000 0.815 108 A HN 0.347 nan 8.150 nan 0.000 0.443 109 V N 0.046 119.935 119.914 -0.041 0.000 2.295 109 V HA -0.341 3.776 4.120 -0.005 0.000 0.246 109 V C 2.651 178.717 176.094 -0.047 0.000 1.049 109 V CA 2.296 64.572 62.300 -0.041 0.000 1.024 109 V CB -0.974 30.809 31.823 -0.066 0.000 0.648 109 V HN 0.643 nan 8.190 nan 0.000 0.447 110 Q N -0.892 118.844 119.800 -0.107 0.000 2.002 110 Q HA -0.236 4.101 4.340 -0.005 0.000 0.204 110 Q C 2.349 178.295 176.000 -0.091 0.000 0.988 110 Q CA 1.962 57.683 55.803 -0.137 0.000 0.843 110 Q CB -0.339 28.252 28.738 -0.244 0.000 0.908 110 Q HN 0.694 nan 8.270 nan 0.000 0.420 111 H N -0.023 119.053 119.070 0.011 0.000 2.387 111 H HA -0.061 4.492 4.556 -0.005 0.000 0.299 111 H C 2.076 177.417 175.328 0.022 0.000 1.090 111 H CA 1.385 57.444 56.048 0.017 0.000 1.332 111 H CB -0.440 29.331 29.762 0.014 0.000 1.386 111 H HN 0.353 nan 8.280 nan 0.000 0.516 112 A N 0.661 123.552 122.820 0.119 0.000 1.883 112 A HA -0.133 4.184 4.320 -0.005 0.000 0.217 112 A C 2.850 180.480 177.584 0.076 0.000 1.186 112 A CA 2.018 54.104 52.037 0.081 0.000 0.624 112 A CB -0.868 18.163 19.000 0.051 0.000 0.822 112 A HN 0.237 nan 8.150 nan 0.000 0.444 113 V N -0.133 119.823 119.914 0.069 0.000 2.453 113 V HA -0.178 3.939 4.120 -0.005 0.000 0.247 113 V C 2.489 178.641 176.094 0.097 0.000 1.048 113 V CA 1.571 63.922 62.300 0.087 0.000 1.049 113 V CB -0.724 31.153 31.823 0.091 0.000 0.672 113 V HN 0.539 nan 8.190 nan 0.000 0.457 114 L N -0.095 121.183 121.223 0.092 0.000 2.131 114 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 114 L C 2.574 179.496 176.870 0.086 0.000 1.092 114 L CA 1.694 56.590 54.840 0.093 0.000 0.759 114 L CB -0.489 41.638 42.059 0.112 0.000 0.903 114 L HN 0.312 nan 8.230 nan 0.000 0.435 115 K N 0.837 121.290 120.400 0.088 0.000 2.057 115 K HA -0.167 4.150 4.320 -0.005 0.000 0.206 115 K C 2.103 178.740 176.600 0.062 0.000 1.050 115 K CA 1.407 57.736 56.287 0.070 0.000 0.935 115 K CB -0.046 32.493 32.500 0.066 0.000 0.715 115 K HN 0.438 nan 8.250 nan 0.000 0.439 116 I N -1.958 118.653 120.570 0.068 0.000 2.617 116 I HA -0.102 4.065 4.170 -0.005 0.000 0.256 116 I C 1.731 177.889 176.117 0.068 0.000 1.167 116 I CA 0.974 62.311 61.300 0.063 0.000 1.469 116 I CB -0.200 37.839 38.000 0.064 0.000 1.098 116 I HN 0.015 nan 8.210 nan 0.000 0.436 117 I N 1.796 122.416 120.570 0.084 0.000 2.394 117 I HA -0.193 3.974 4.170 -0.005 0.000 0.251 117 I C 1.903 178.049 176.117 0.048 0.000 1.136 117 I CA 1.134 62.485 61.300 0.085 0.000 1.425 117 I CB -0.534 37.525 38.000 0.098 0.000 1.079 117 I HN 0.229 nan 8.210 nan 0.000 0.425 118 D N 0.652 121.079 120.400 0.045 0.000 2.117 118 D HA -0.175 4.462 4.640 -0.005 0.000 0.198 118 D C 2.104 178.432 176.300 0.045 0.000 0.982 118 D CA 0.917 54.940 54.000 0.037 0.000 0.828 118 D CB -0.198 40.627 40.800 0.042 0.000 0.967 118 D HN 0.246 nan 8.370 nan 0.000 0.464 119 E N 0.337 120.565 120.200 0.047 0.000 2.110 119 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 119 E C 2.136 178.764 176.600 0.047 0.000 0.988 119 E CA 0.390 56.819 56.400 0.048 0.000 0.804 119 E CB -0.102 29.624 29.700 0.044 0.000 0.745 119 E HN 0.168 nan 8.360 nan 0.000 0.458 120 L N 1.461 122.705 121.223 0.035 0.000 2.017 120 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 120 L C 1.962 178.855 176.870 0.037 0.000 1.073 120 L CA 1.876 56.725 54.840 0.016 0.000 0.745 120 L CB -0.304 41.753 42.059 -0.004 0.000 0.894 120 L HN 0.034 nan 8.230 nan 0.000 0.432 121 E N -0.547 119.682 120.200 0.048 0.000 2.028 121 E HA -0.161 4.186 4.350 -0.005 0.000 0.190 121 E C 2.153 178.847 176.600 0.157 0.000 0.984 121 E CA 1.247 57.710 56.400 0.105 0.000 0.800 121 E CB -0.072 29.622 29.700 -0.010 0.000 0.758 121 E HN 0.389 nan 8.360 nan 0.000 0.448 122 I N 1.059 121.698 120.570 0.116 0.000 2.193 122 I HA -0.163 4.004 4.170 -0.005 0.000 0.240 122 I C 2.229 178.399 176.117 0.087 0.000 1.084 122 I CA 1.473 62.841 61.300 0.112 0.000 1.365 122 I CB -0.708 37.345 38.000 0.088 0.000 1.064 122 I HN -0.040 nan 8.210 nan 0.000 0.410 123 K N 0.091 120.537 120.400 0.076 0.000 2.121 123 K HA 0.026 4.344 4.320 -0.005 0.000 0.203 123 K C 2.115 178.764 176.600 0.082 0.000 1.041 123 K CA 1.182 57.512 56.287 0.072 0.000 0.969 123 K CB -0.119 32.424 32.500 0.072 0.000 0.799 123 K HN 0.138 nan 8.250 nan 0.000 0.456 124 T N 1.001 115.611 114.554 0.093 0.000 2.770 124 T HA 0.020 4.367 4.350 -0.005 0.000 0.258 124 T C 1.560 176.314 174.700 0.089 0.000 1.039 124 T CA 0.960 63.136 62.100 0.127 0.000 1.143 124 T CB -0.099 68.825 68.868 0.094 0.000 0.866 124 T HN 0.048 nan 8.240 nan 0.000 0.428 125 L N 0.797 122.051 121.223 0.052 0.000 2.465 125 L HA 0.194 4.532 4.340 -0.005 0.000 0.224 125 L C 1.814 178.662 176.870 -0.036 0.000 1.145 125 L CA 0.331 55.174 54.840 0.005 0.000 0.834 125 L CB -0.834 41.243 42.059 0.031 0.000 0.944 125 L HN 0.507 nan 8.230 nan 0.000 0.451 126 G N 0.596 109.400 108.800 0.007 0.000 2.305 126 G HA2 -0.341 3.617 3.960 -0.005 0.000 0.287 126 G HA3 -0.341 3.617 3.960 -0.005 0.000 0.287 126 G C 1.025 175.885 174.900 -0.065 0.000 1.036 126 G CA 0.651 45.745 45.100 -0.011 0.000 0.887 126 G HN 0.532 nan 8.290 nan 0.000 0.505 127 S N -1.279 114.416 115.700 -0.009 0.000 2.489 127 S HA 0.348 4.815 4.470 -0.005 0.000 0.228 127 S C 1.569 176.264 174.600 0.157 0.000 0.995 127 S CA 0.864 59.045 58.200 -0.033 0.000 0.934 127 S CB 0.339 63.584 63.200 0.075 0.000 0.771 127 S HN 1.590 nan 8.310 nan 0.000 0.522 128 G N 0.619 109.518 108.800 0.165 0.000 2.539 128 G HA2 0.328 4.285 3.960 -0.005 0.000 0.258 128 G HA3 0.328 4.285 3.960 -0.005 0.000 0.258 128 G C 0.285 175.301 174.900 0.193 0.000 1.202 128 G CA -0.477 44.722 45.100 0.166 0.000 0.851 128 G HN 0.342 nan 8.290 nan 0.000 0.556 129 E N -0.202 120.069 120.200 0.118 0.000 2.106 129 E HA -0.051 4.297 4.350 -0.005 0.000 0.192 129 E C 0.741 177.380 176.600 0.066 0.000 0.984 129 E CA 0.864 57.302 56.400 0.063 0.000 0.806 129 E CB 0.072 29.782 29.700 0.017 0.000 0.750 129 E HN 0.395 nan 8.360 nan 0.000 0.458 130 K N 0.449 120.890 120.400 0.067 0.000 2.535 130 K HA 0.158 4.475 4.320 -0.005 0.000 0.250 130 K C -1.116 175.519 176.600 0.059 0.000 0.948 130 K CA -0.519 55.802 56.287 0.057 0.000 0.796 130 K CB 1.715 34.237 32.500 0.038 0.000 1.216 130 K HN 0.036 nan 8.250 nan 0.000 0.432 131 S N 2.040 117.774 115.700 0.057 0.000 2.617 131 S HA 0.541 5.008 4.470 -0.005 0.000 0.269 131 S C 0.627 175.251 174.600 0.040 0.000 1.292 131 S CA -0.477 57.754 58.200 0.052 0.000 1.010 131 S CB 1.329 64.559 63.200 0.049 0.000 0.944 131 S HN 0.712 nan 8.310 nan 0.000 0.536 132 G N 0.437 109.260 108.800 0.037 0.000 2.588 132 G HA2 0.336 4.294 3.960 -0.005 0.000 0.278 132 G HA3 0.336 4.294 3.960 -0.005 0.000 0.278 132 G C 1.012 175.927 174.900 0.024 0.000 1.307 132 G CA -0.206 44.912 45.100 0.030 0.000 1.016 132 G HN 1.257 nan 8.290 nan 0.000 0.503 133 S N -1.496 114.216 115.700 0.020 0.000 2.547 133 S HA 0.000 4.467 4.470 -0.005 0.000 0.235 133 S C 2.169 176.778 174.600 0.016 0.000 0.980 133 S CA 1.066 59.276 58.200 0.016 0.000 0.941 133 S CB -0.214 62.995 63.200 0.014 0.000 0.763 133 S HN 0.874 nan 8.310 nan 0.000 0.532 134 G N 1.067 109.879 108.800 0.019 0.000 2.509 134 G HA2 0.392 4.349 3.960 -0.005 0.000 0.218 134 G HA3 0.392 4.349 3.960 -0.005 0.000 0.218 134 G C 0.969 175.879 174.900 0.017 0.000 1.124 134 G CA 0.173 45.284 45.100 0.019 0.000 0.776 134 G HN 1.282 nan 8.290 nan 0.000 0.547 135 G N -1.160 107.650 108.800 0.017 0.000 2.725 135 G HA2 0.354 4.311 3.960 -0.005 0.000 0.220 135 G HA3 0.354 4.311 3.960 -0.005 0.000 0.220 135 G C -0.088 174.823 174.900 0.017 0.000 1.357 135 G CA -0.193 44.916 45.100 0.014 0.000 0.866 135 G HN 1.430 nan 8.290 nan 0.000 0.548 136 A N 0.649 123.475 122.820 0.010 0.000 2.399 136 A HA 0.785 5.103 4.320 -0.005 0.000 0.327 136 A C -0.524 177.050 177.584 -0.016 0.000 1.367 136 A CA -0.256 51.787 52.037 0.010 0.000 0.842 136 A CB 1.178 20.188 19.000 0.017 0.000 1.142 136 A HN 0.724 nan 8.150 nan 0.000 0.495 137 P HA 0.001 nan 4.420 nan 0.000 0.231 137 P C 0.748 177.960 177.300 -0.145 0.000 1.168 137 P CA 0.698 63.763 63.100 -0.058 0.000 0.779 137 P CB 0.057 31.747 31.700 -0.016 0.000 0.844 138 T N 1.434 115.922 114.554 -0.109 0.000 2.919 138 T HA 0.181 4.528 4.350 -0.005 0.000 0.302 138 T C -1.486 173.132 174.700 -0.137 0.000 1.031 138 T CA -1.335 60.669 62.100 -0.159 0.000 1.127 138 T CB 0.669 69.528 68.868 -0.014 0.000 0.952 138 T HN -0.108 nan 8.240 nan 0.000 0.540 139 P HA 0.203 nan 4.420 nan 0.000 0.218 139 P C 0.134 177.363 177.300 -0.118 0.000 1.149 139 P CA 0.769 63.778 63.100 -0.152 0.000 0.817 139 P CB 0.216 31.811 31.700 -0.175 0.000 0.785 140 I N -2.138 118.396 120.570 -0.061 0.000 2.775 140 I HA 0.523 4.690 4.170 -0.005 0.000 0.295 140 I C -0.162 176.021 176.117 0.110 0.000 1.287 140 I CA -1.116 60.192 61.300 0.012 0.000 1.029 140 I CB 2.081 40.073 38.000 -0.012 0.000 1.282 140 I HN -0.111 nan 8.210 nan 0.000 0.426 141 G N 5.011 113.873 108.800 0.102 0.000 2.532 141 G HA2 0.289 4.247 3.960 -0.005 0.000 0.291 141 G HA3 0.289 4.247 3.960 -0.005 0.000 0.291 141 G C 0.655 175.527 174.900 -0.046 0.000 1.349 141 G CA -0.583 44.531 45.100 0.023 0.000 1.038 141 G HN 0.639 nan 8.290 nan 0.000 0.518 142 M N -0.924 118.465 119.600 -0.352 0.000 2.106 142 M HA -0.097 4.380 4.480 -0.005 0.000 0.259 142 M C 0.828 176.884 176.300 -0.407 0.000 1.068 142 M CA 1.632 56.595 55.300 -0.562 0.000 1.100 142 M CB -0.387 31.555 32.600 -1.097 0.000 1.351 142 M HN 0.539 nan 8.290 nan 0.000 0.404 143 Y N -0.628 119.704 120.300 0.052 0.000 2.960 143 Y HA 0.341 4.888 4.550 -0.005 0.000 0.393 143 Y C 1.537 177.501 175.900 0.107 0.000 1.118 143 Y CA -0.677 57.454 58.100 0.051 0.000 1.850 143 Y CB -0.786 37.690 38.460 0.026 0.000 1.827 143 Y HN 0.151 nan 8.280 nan 0.000 0.463 144 A N 0.347 123.291 122.820 0.206 0.000 1.872 144 A HA -0.117 4.200 4.320 -0.005 0.000 0.214 144 A C 2.021 179.724 177.584 0.199 0.000 1.187 144 A CA 1.062 53.251 52.037 0.253 0.000 0.614 144 A CB -0.420 18.747 19.000 0.278 0.000 0.826 144 A HN 0.520 nan 8.150 nan 0.000 0.442 145 L N 0.013 121.327 121.223 0.151 0.000 1.990 145 L HA -0.185 4.153 4.340 -0.005 0.000 0.213 145 L C 2.509 179.444 176.870 0.109 0.000 1.072 145 L CA 2.432 57.342 54.840 0.116 0.000 0.755 145 L CB -1.020 41.097 42.059 0.098 0.000 0.889 145 L HN 0.505 nan 8.230 nan 0.000 0.432 146 R N -0.089 120.479 120.500 0.113 0.000 2.091 146 R HA -0.179 4.158 4.340 -0.005 0.000 0.238 146 R C 2.172 178.513 176.300 0.068 0.000 1.136 146 R CA 1.809 57.956 56.100 0.079 0.000 0.959 146 R CB -0.288 30.067 30.300 0.091 0.000 0.856 146 R HN 0.518 nan 8.270 nan 0.000 0.437 147 E N -1.242 119.038 120.200 0.133 0.000 2.051 147 E HA -0.244 4.104 4.350 -0.005 0.000 0.192 147 E C 1.738 178.337 176.600 -0.002 0.000 0.991 147 E CA 1.472 57.976 56.400 0.173 0.000 0.799 147 E CB -0.350 29.579 29.700 0.381 0.000 0.748 147 E HN 0.384 nan 8.360 nan 0.000 0.449 148 Y N 1.608 121.613 120.300 -0.491 0.000 2.097 148 Y HA -0.233 4.315 4.550 -0.003 0.000 0.282 148 Y C 1.967 177.609 175.900 -0.430 0.000 1.152 148 Y CA 1.531 59.017 58.100 -1.022 0.000 1.136 148 Y CB -0.400 37.496 38.460 -0.940 0.000 0.975 148 Y HN -0.060 nan 8.280 nan 0.000 0.498 149 L N -0.906 120.128 121.223 -0.316 0.000 2.046 149 L HA -0.250 4.087 4.340 -0.005 0.000 0.208 149 L C 2.559 179.288 176.870 -0.236 0.000 1.077 149 L CA 1.579 56.231 54.840 -0.312 0.000 0.747 149 L CB -0.809 41.185 42.059 -0.108 0.000 0.896 149 L HN 0.141 nan 8.230 nan 0.000 0.432 150 S N -0.152 115.465 115.700 -0.138 0.000 2.368 150 S HA -0.163 4.305 4.470 -0.005 0.000 0.225 150 S C 2.213 176.762 174.600 -0.085 0.000 1.030 150 S CA 1.228 59.380 58.200 -0.080 0.000 0.999 150 S CB -0.290 62.898 63.200 -0.020 0.000 0.844 150 S HN 0.500 nan 8.310 nan 0.000 0.459 151 A N 1.514 124.279 122.820 -0.092 0.000 1.902 151 A HA -0.100 4.217 4.320 -0.005 0.000 0.217 151 A C 2.106 179.625 177.584 -0.107 0.000 1.181 151 A CA 1.516 53.532 52.037 -0.035 0.000 0.623 151 A CB -0.475 18.583 19.000 0.098 0.000 0.818 151 A HN 0.408 nan 8.150 nan 0.000 0.443 152 R N 0.004 120.343 120.500 -0.268 0.000 2.073 152 R HA -0.104 4.233 4.340 -0.005 0.000 0.229 152 R C 2.583 178.783 176.300 -0.167 0.000 1.120 152 R CA 1.665 57.600 56.100 -0.274 0.000 0.967 152 R CB -0.231 29.740 30.300 -0.548 0.000 0.862 152 R HN 0.682 nan 8.270 nan 0.000 0.436 153 S N -0.748 114.854 115.700 -0.164 0.000 2.399 153 S HA -0.104 4.364 4.470 -0.005 0.000 0.231 153 S C 1.823 176.386 174.600 -0.063 0.000 1.022 153 S CA 1.621 59.761 58.200 -0.101 0.000 0.983 153 S CB -0.383 62.763 63.200 -0.091 0.000 0.803 153 S HN 0.263 nan 8.310 nan 0.000 0.480 154 T N 2.127 116.648 114.554 -0.056 0.000 2.746 154 T HA -0.006 4.341 4.350 -0.005 0.000 0.267 154 T C 1.841 176.526 174.700 -0.024 0.000 1.039 154 T CA 1.482 63.564 62.100 -0.031 0.000 1.142 154 T CB -0.480 68.376 68.868 -0.019 0.000 0.866 154 T HN 0.316 nan 8.240 nan 0.000 0.444 155 V N 1.166 121.064 119.914 -0.027 0.000 2.488 155 V HA -0.080 4.037 4.120 -0.005 0.000 0.246 155 V C 2.418 178.506 176.094 -0.011 0.000 1.046 155 V CA 1.346 63.639 62.300 -0.012 0.000 1.053 155 V CB -0.521 31.300 31.823 -0.004 0.000 0.679 155 V HN 0.506 nan 8.190 nan 0.000 0.458 156 E N 0.150 120.334 120.200 -0.025 0.000 2.058 156 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 156 E C 1.970 178.560 176.600 -0.017 0.000 0.997 156 E CA 1.744 58.131 56.400 -0.021 0.000 0.801 156 E CB -0.199 29.478 29.700 -0.039 0.000 0.746 156 E HN 0.550 nan 8.360 nan 0.000 0.450 157 D N 0.480 120.867 120.400 -0.021 0.000 2.106 157 D HA -0.155 4.482 4.640 -0.005 0.000 0.191 157 D C 1.765 178.060 176.300 -0.009 0.000 0.997 157 D CA 1.268 55.259 54.000 -0.016 0.000 0.834 157 D CB -0.023 40.767 40.800 -0.017 0.000 0.956 157 D HN 0.033 nan 8.370 nan 0.000 0.448 158 K N -0.201 120.195 120.400 -0.007 0.000 2.103 158 K HA -0.093 4.224 4.320 -0.005 0.000 0.207 158 K C 2.238 178.838 176.600 0.000 0.000 1.048 158 K CA 0.660 56.945 56.287 -0.003 0.000 0.930 158 K CB -0.108 32.391 32.500 -0.001 0.000 0.716 158 K HN 0.199 nan 8.250 nan 0.000 0.444 159 L N 0.480 121.704 121.223 0.002 0.000 2.131 159 L HA -0.123 4.214 4.340 -0.005 0.000 0.206 159 L C 2.209 179.080 176.870 0.002 0.000 1.087 159 L CA 0.864 55.707 54.840 0.006 0.000 0.767 159 L CB -0.217 41.850 42.059 0.014 0.000 0.917 159 L HN 0.154 nan 8.230 nan 0.000 0.441 160 L N -0.994 120.228 121.223 -0.003 0.000 2.084 160 L HA 0.189 4.526 4.340 -0.005 0.000 0.202 160 L C 1.236 178.103 176.870 -0.005 0.000 1.074 160 L CA 0.632 55.469 54.840 -0.005 0.000 0.757 160 L CB -0.796 41.257 42.059 -0.009 0.000 0.918 160 L HN 0.396 nan 8.230 nan 0.000 0.444 173 G N 0.464 109.264 108.800 -0.000 0.000 2.634 173 G HA2 0.498 4.455 3.960 -0.005 0.000 0.255 173 G HA3 0.498 4.455 3.960 -0.005 0.000 0.255 173 G C 0.655 175.557 174.900 0.002 0.000 1.205 173 G CA 0.524 45.624 45.100 0.001 0.000 0.884 173 G HN 1.278 nan 8.290 nan 0.000 0.549 174 S N -0.742 114.960 115.700 0.003 0.000 2.562 174 S HA 0.089 4.557 4.470 -0.005 0.000 0.281 174 S C 0.976 175.580 174.600 0.006 0.000 1.333 174 S CA -0.301 57.901 58.200 0.004 0.000 1.052 174 S CB 0.847 64.050 63.200 0.005 0.000 0.884 174 S HN 0.511 nan 8.310 nan 0.000 0.506 175 Q N 2.220 122.023 119.800 0.005 0.000 2.280 175 Q HA 0.120 4.457 4.340 -0.005 0.000 0.202 175 Q C 0.325 176.329 176.000 0.007 0.000 0.903 175 Q CA 0.020 55.827 55.803 0.006 0.000 0.948 175 Q CB 0.253 28.994 28.738 0.005 0.000 1.058 175 Q HN 0.624 nan 8.270 nan 0.000 0.493 176 S N 2.858 118.562 115.700 0.008 0.000 2.481 176 S HA 0.101 4.568 4.470 -0.005 0.000 0.282 176 S C -1.266 173.340 174.600 0.010 0.000 1.243 176 S CA -1.216 56.989 58.200 0.007 0.000 1.078 176 S CB 0.797 64.001 63.200 0.007 0.000 0.916 176 S HN 0.069 nan 8.310 nan 0.000 0.495 177 P HA -0.041 nan 4.420 nan 0.000 0.217 177 P C 1.275 178.580 177.300 0.008 0.000 1.150 177 P CA 0.939 64.045 63.100 0.010 0.000 0.832 177 P CB -0.027 31.678 31.700 0.008 0.000 0.787 178 S N 0.030 115.732 115.700 0.004 0.000 2.387 178 S HA -0.080 4.387 4.470 -0.005 0.000 0.226 178 S C 1.885 176.486 174.600 0.002 0.000 1.026 178 S CA 0.598 58.798 58.200 0.000 0.000 0.972 178 S CB -1.091 62.109 63.200 -0.001 0.000 0.814 178 S HN 0.049 nan 8.310 nan 0.000 0.477 179 L N 1.531 122.758 121.223 0.007 0.000 2.079 179 L HA -0.039 4.298 4.340 -0.005 0.000 0.210 179 L C 1.996 178.877 176.870 0.018 0.000 1.081 179 L CA 1.342 56.188 54.840 0.010 0.000 0.752 179 L CB -0.600 41.465 42.059 0.011 0.000 0.896 179 L HN 0.243 nan 8.230 nan 0.000 0.433 180 L N -1.015 120.222 121.223 0.024 0.000 2.027 180 L HA -0.166 4.171 4.340 -0.005 0.000 0.206 180 L C 2.301 179.187 176.870 0.026 0.000 1.074 180 L CA 1.766 56.634 54.840 0.047 0.000 0.745 180 L CB -0.592 41.500 42.059 0.054 0.000 0.898 180 L HN 0.252 nan 8.230 nan 0.000 0.433 181 L N -0.630 120.590 121.223 -0.005 0.000 2.131 181 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 181 L C 2.532 179.355 176.870 -0.078 0.000 1.092 181 L CA 1.482 56.290 54.840 -0.054 0.000 0.759 181 L CB -0.509 41.527 42.059 -0.038 0.000 0.903 181 L HN 0.456 nan 8.230 nan 0.000 0.435 182 E N 0.436 120.615 120.200 -0.035 0.000 2.072 182 E HA -0.264 4.083 4.350 -0.005 0.000 0.191 182 E C 2.231 178.820 176.600 -0.019 0.000 0.985 182 E CA 0.929 57.316 56.400 -0.021 0.000 0.801 182 E CB -0.007 29.694 29.700 0.001 0.000 0.750 182 E HN 0.288 nan 8.360 nan 0.000 0.452 183 L N 1.656 122.878 121.223 -0.002 0.000 2.043 183 L HA -0.229 4.108 4.340 -0.005 0.000 0.212 183 L C 2.526 179.370 176.870 -0.044 0.000 1.075 183 L CA 2.164 57.026 54.840 0.038 0.000 0.752 183 L CB -0.479 41.657 42.059 0.128 0.000 0.891 183 L HN 0.058 nan 8.230 nan 0.000 0.432 184 R N -1.346 118.964 120.500 -0.316 0.000 2.092 184 R HA -0.199 4.139 4.340 -0.005 0.000 0.231 184 R C 2.325 178.440 176.300 -0.309 0.000 1.119 184 R CA 1.418 57.062 56.100 -0.761 0.000 0.970 184 R CB -0.257 29.414 30.300 -1.048 0.000 0.864 184 R HN 0.404 nan 8.270 nan 0.000 0.440 185 Q N 0.618 120.323 119.800 -0.157 0.000 2.172 185 Q HA -0.008 4.329 4.340 -0.005 0.000 0.200 185 Q C 1.807 177.840 176.000 0.055 0.000 0.964 185 Q CA 1.436 57.208 55.803 -0.052 0.000 0.855 185 Q CB -0.063 28.654 28.738 -0.036 0.000 0.918 185 Q HN 0.475 nan 8.270 nan 0.000 0.444 186 I N 0.390 121.024 120.570 0.106 0.000 2.179 186 I HA -0.298 3.869 4.170 -0.005 0.000 0.242 186 I C 1.498 177.866 176.117 0.418 0.000 1.088 186 I CA 1.416 62.888 61.300 0.287 0.000 1.357 186 I CB -0.275 37.854 38.000 0.214 0.000 1.051 186 I HN 0.187 nan 8.210 nan 0.000 0.409 187 D N 0.967 121.537 120.400 0.284 0.000 2.097 187 D HA -0.146 4.491 4.640 -0.005 0.000 0.195 187 D C 2.244 178.663 176.300 0.198 0.000 0.989 187 D CA 1.624 55.805 54.000 0.302 0.000 0.827 187 D CB -0.278 40.674 40.800 0.252 0.000 0.966 187 D HN 0.347 nan 8.370 nan 0.000 0.456 188 A N 1.270 124.146 122.820 0.092 0.000 1.851 188 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 188 A C 1.912 179.622 177.584 0.210 0.000 1.195 188 A CA 1.978 54.059 52.037 0.074 0.000 0.622 188 A CB -0.657 18.311 19.000 -0.053 0.000 0.831 188 A HN 0.034 nan 8.150 nan 0.000 0.444 189 D N -1.051 119.433 120.400 0.140 0.000 2.149 189 D HA -0.111 4.526 4.640 -0.005 0.000 0.198 189 D C 1.546 177.827 176.300 -0.032 0.000 0.990 189 D CA 1.059 55.079 54.000 0.033 0.000 0.839 189 D CB -0.403 40.367 40.800 -0.049 0.000 0.948 189 D HN 0.481 nan 8.370 nan 0.000 0.460 190 F N 0.020 119.999 119.950 0.048 0.000 2.293 190 F HA -0.083 4.442 4.527 -0.003 0.000 0.300 190 F C 2.328 178.081 175.800 -0.079 0.000 1.086 190 F CA 0.583 58.578 58.000 -0.010 0.000 1.375 190 F CB -0.020 38.983 39.000 0.005 0.000 1.045 190 F HN -0.076 nan 8.300 nan 0.000 0.516 191 M N -1.033 118.639 119.600 0.120 0.000 2.193 191 M HA -0.086 4.391 4.480 -0.005 0.000 0.265 191 M C 2.308 178.584 176.300 -0.041 0.000 1.071 191 M CA 1.062 56.390 55.300 0.046 0.000 1.140 191 M CB -1.268 31.403 32.600 0.118 0.000 1.369 191 M HN 0.217 nan 8.290 nan 0.000 0.423 192 L N 1.094 122.285 121.223 -0.052 0.000 2.013 192 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 192 L C 2.215 178.969 176.870 -0.193 0.000 1.073 192 L CA 2.016 56.723 54.840 -0.221 0.000 0.753 192 L CB -0.673 41.260 42.059 -0.210 0.000 0.890 192 L HN 0.206 nan 8.230 nan 0.000 0.432 193 K N -1.210 119.079 120.400 -0.185 0.000 2.097 193 K HA -0.121 4.196 4.320 -0.005 0.000 0.206 193 K C 1.913 178.369 176.600 -0.240 0.000 1.049 193 K CA 1.484 57.640 56.287 -0.219 0.000 0.933 193 K CB -0.251 32.078 32.500 -0.286 0.000 0.717 193 K HN 0.299 nan 8.250 nan 0.000 0.442 194 V N 1.646 121.411 119.914 -0.247 0.000 2.453 194 V HA -0.205 3.912 4.120 -0.005 0.000 0.247 194 V C 1.917 177.833 176.094 -0.297 0.000 1.048 194 V CA 1.635 63.707 62.300 -0.381 0.000 1.049 194 V CB -0.386 31.238 31.823 -0.331 0.000 0.672 194 V HN 0.322 nan 8.190 nan 0.000 0.457 195 E N 0.334 120.413 120.200 -0.202 0.000 2.031 195 E HA -0.202 4.145 4.350 -0.005 0.000 0.193 195 E C 2.260 178.779 176.600 -0.136 0.000 0.994 195 E CA 1.455 57.763 56.400 -0.155 0.000 0.800 195 E CB -0.255 29.351 29.700 -0.156 0.000 0.752 195 E HN 0.486 nan 8.360 nan 0.000 0.447 196 L N 0.661 121.796 121.223 -0.147 0.000 2.017 196 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 196 L C 2.677 179.498 176.870 -0.082 0.000 1.073 196 L CA 1.121 55.894 54.840 -0.112 0.000 0.745 196 L CB -0.637 41.342 42.059 -0.133 0.000 0.894 196 L HN 0.153 nan 8.230 nan 0.000 0.432 197 A N 0.376 123.114 122.820 -0.136 0.000 1.933 197 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 197 A C 2.442 180.039 177.584 0.021 0.000 1.175 197 A CA 2.308 54.302 52.037 -0.072 0.000 0.628 197 A CB -0.956 17.936 19.000 -0.181 0.000 0.814 197 A HN 0.565 nan 8.150 nan 0.000 0.444 198 T N -2.640 111.878 114.554 -0.061 0.000 2.812 198 T HA -0.129 4.219 4.350 -0.005 0.000 0.264 198 T C 1.834 176.549 174.700 0.024 0.000 1.042 198 T CA 1.909 64.022 62.100 0.023 0.000 1.140 198 T CB -1.156 67.701 68.868 -0.018 0.000 0.870 198 T HN 0.405 nan 8.240 nan 0.000 0.445 199 T N 0.865 115.423 114.554 0.007 0.000 2.684 199 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 199 T C 1.775 176.497 174.700 0.037 0.000 1.036 199 T CA 1.785 63.893 62.100 0.012 0.000 1.148 199 T CB -0.728 68.145 68.868 0.007 0.000 0.863 199 T HN 0.603 nan 8.240 nan 0.000 0.436 200 H N 1.014 120.065 119.070 -0.032 0.000 2.290 200 H HA -0.024 4.530 4.556 -0.005 0.000 0.298 200 H C 2.064 177.378 175.328 -0.024 0.000 1.087 200 H CA 1.413 57.446 56.048 -0.025 0.000 1.291 200 H CB -0.596 29.153 29.762 -0.022 0.000 1.369 200 H HN 0.174 nan 8.280 nan 0.000 0.492 201 L N -0.090 121.168 121.223 0.059 0.000 2.131 201 L HA -0.137 4.200 4.340 -0.005 0.000 0.210 201 L C 2.206 179.011 176.870 -0.108 0.000 1.092 201 L CA 1.782 56.605 54.840 -0.028 0.000 0.759 201 L CB -0.706 41.379 42.059 0.043 0.000 0.903 201 L HN 0.231 nan 8.230 nan 0.000 0.435 202 S N -1.232 114.424 115.700 -0.074 0.000 2.355 202 S HA -0.171 4.297 4.470 -0.005 0.000 0.222 202 S C 1.799 176.342 174.600 -0.095 0.000 1.031 202 S CA 1.642 59.792 58.200 -0.083 0.000 0.993 202 S CB -0.670 62.502 63.200 -0.047 0.000 0.859 202 S HN 0.563 nan 8.310 nan 0.000 0.453 203 T N 3.080 117.572 114.554 -0.103 0.000 2.635 203 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 203 T C 1.888 176.513 174.700 -0.125 0.000 1.040 203 T CA 1.338 63.373 62.100 -0.109 0.000 1.156 203 T CB -0.342 68.446 68.868 -0.134 0.000 0.863 203 T HN 0.219 nan 8.240 nan 0.000 0.430 204 M N 0.693 120.182 119.600 -0.185 0.000 2.117 204 M HA -0.035 4.442 4.480 -0.005 0.000 0.262 204 M C 2.539 178.764 176.300 -0.124 0.000 1.065 204 M CA 1.129 56.332 55.300 -0.161 0.000 1.114 204 M CB -1.391 31.093 32.600 -0.194 0.000 1.361 204 M HN 0.142 nan 8.290 nan 0.000 0.408 205 V N 0.202 120.007 119.914 -0.182 0.000 2.407 205 V HA -0.244 3.873 4.120 -0.005 0.000 0.248 205 V C 2.521 178.590 176.094 -0.042 0.000 1.055 205 V CA 1.564 63.730 62.300 -0.222 0.000 1.049 205 V CB -0.667 30.930 31.823 -0.377 0.000 0.662 205 V HN 0.444 nan 8.190 nan 0.000 0.455 206 R N 0.041 120.519 120.500 -0.036 0.000 2.075 206 R HA -0.072 4.266 4.340 -0.005 0.000 0.232 206 R C 2.477 178.802 176.300 0.042 0.000 1.126 206 R CA 1.352 57.461 56.100 0.015 0.000 0.963 206 R CB -0.594 29.704 30.300 -0.002 0.000 0.858 206 R HN 0.525 nan 8.270 nan 0.000 0.435 207 A N 0.867 123.698 122.820 0.018 0.000 1.908 207 A HA -0.138 4.179 4.320 -0.005 0.000 0.218 207 A C 2.337 179.973 177.584 0.086 0.000 1.181 207 A CA 1.613 53.672 52.037 0.037 0.000 0.627 207 A CB -0.542 18.461 19.000 0.006 0.000 0.818 207 A HN 0.126 nan 8.150 nan 0.000 0.445 208 V N -0.069 119.911 119.914 0.111 0.000 2.548 208 V HA -0.216 3.902 4.120 -0.005 0.000 0.249 208 V C 2.359 178.598 176.094 0.242 0.000 1.055 208 V CA 1.681 64.098 62.300 0.195 0.000 1.065 208 V CB -0.723 31.266 31.823 0.276 0.000 0.681 208 V HN 0.550 nan 8.190 nan 0.000 0.462 209 I N 0.877 121.580 120.570 0.221 0.000 2.127 209 I HA -0.287 3.880 4.170 -0.005 0.000 0.241 209 I C 2.490 178.729 176.117 0.202 0.000 1.075 209 I CA 2.219 63.641 61.300 0.203 0.000 1.334 209 I CB -0.484 37.609 38.000 0.155 0.000 1.040 209 I HN 0.396 nan 8.210 nan 0.000 0.405 210 N N 0.981 119.774 118.700 0.154 0.000 2.084 210 N HA -0.174 4.563 4.740 -0.005 0.000 0.190 210 N C 1.813 177.415 175.510 0.154 0.000 1.030 210 N CA 1.835 54.967 53.050 0.137 0.000 0.849 210 N CB -0.183 38.360 38.487 0.094 0.000 1.012 210 N HN 0.329 nan 8.380 nan 0.000 0.423 211 A N -0.667 122.245 122.820 0.153 0.000 1.908 211 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 211 A C 2.254 179.949 177.584 0.184 0.000 1.181 211 A CA 1.546 53.669 52.037 0.142 0.000 0.627 211 A CB -1.311 17.768 19.000 0.132 0.000 0.818 211 A HN 0.605 nan 8.150 nan 0.000 0.445 212 Y N 0.294 120.670 120.300 0.128 0.000 2.163 212 Y HA -0.113 4.434 4.550 -0.004 0.000 0.288 212 Y C 2.027 178.065 175.900 0.229 0.000 1.136 212 Y CA 1.875 60.069 58.100 0.156 0.000 1.147 212 Y CB -0.215 38.320 38.460 0.126 0.000 0.987 212 Y HN 0.201 nan 8.280 nan 0.000 0.509 213 L N -0.307 121.154 121.223 0.397 0.000 2.131 213 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 213 L C 2.211 179.265 176.870 0.308 0.000 1.092 213 L CA 1.055 56.121 54.840 0.378 0.000 0.759 213 L CB -0.511 41.738 42.059 0.315 0.000 0.903 213 L HN 0.323 nan 8.230 nan 0.000 0.435 214 L N -0.551 120.778 121.223 0.177 0.000 2.376 214 L HA -0.086 4.251 4.340 -0.005 0.000 0.219 214 L C 1.482 178.351 176.870 -0.002 0.000 1.133 214 L CA 0.690 55.584 54.840 0.089 0.000 0.816 214 L CB -0.243 41.853 42.059 0.062 0.000 0.933 214 L HN 0.377 nan 8.230 nan 0.000 0.449 215 N N -1.099 117.583 118.700 -0.029 0.000 2.159 215 N HA -0.027 4.710 4.740 -0.005 0.000 0.217 215 N C 1.486 176.855 175.510 -0.236 0.000 1.223 215 N CA 0.007 52.980 53.050 -0.129 0.000 0.896 215 N CB 0.367 38.810 38.487 -0.073 0.000 1.064 215 N HN 0.486 nan 8.380 nan 0.000 0.518 216 W N 2.123 123.211 121.300 -0.354 0.000 2.374 216 W HA -0.002 4.655 4.660 -0.005 0.000 0.288 216 W C 1.084 177.450 176.519 -0.255 0.000 1.218 216 W CA 0.403 57.452 57.345 -0.494 0.000 1.245 216 W CB -0.624 28.450 29.460 -0.642 0.000 1.126 216 W HN -0.087 nan 8.180 nan 0.000 0.545 217 K N 0.861 120.582 120.400 -1.132 0.000 2.032 217 K HA -0.160 4.157 4.320 -0.005 0.000 0.209 217 K C 2.239 178.576 176.600 -0.439 0.000 1.048 217 K CA 1.833 57.506 56.287 -1.022 0.000 0.927 217 K CB -0.164 31.708 32.500 -1.046 0.000 0.712 217 K HN -0.094 nan 8.250 nan 0.000 0.441 218 K N 0.854 121.051 120.400 -0.339 0.000 2.217 218 K HA -0.044 4.273 4.320 -0.005 0.000 0.202 218 K C 2.110 178.624 176.600 -0.143 0.000 1.051 218 K CA 0.812 56.977 56.287 -0.204 0.000 0.952 218 K CB -0.158 32.241 32.500 -0.170 0.000 0.736 218 K HN 0.188 nan 8.250 nan 0.000 0.453 219 L N 0.737 121.880 121.223 -0.133 0.000 2.042 219 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 219 L C 2.210 179.065 176.870 -0.024 0.000 1.076 219 L CA 0.898 55.697 54.840 -0.067 0.000 0.749 219 L CB -0.415 41.611 42.059 -0.054 0.000 0.893 219 L HN 0.075 nan 8.230 nan 0.000 0.432 220 I N -1.347 119.221 120.570 -0.003 0.000 2.339 220 I HA -0.071 4.097 4.170 -0.005 0.000 0.245 220 I C 0.886 176.994 176.117 -0.014 0.000 1.096 220 I CA 1.000 62.320 61.300 0.034 0.000 1.408 220 I CB -0.655 37.414 38.000 0.115 0.000 1.092 220 I HN 0.261 nan 8.210 nan 0.000 0.423 221 Q N 2.048 121.811 119.800 -0.062 0.000 2.571 221 Q HA 0.277 4.615 4.340 -0.005 0.000 0.243 221 Q C -1.875 174.069 176.000 -0.094 0.000 1.055 221 Q CA -1.704 54.056 55.803 -0.072 0.000 0.815 221 Q CB 1.364 30.055 28.738 -0.080 0.000 1.151 221 Q HN 0.257 nan 8.270 nan 0.000 0.519 222 P HA 0.024 nan 4.420 nan 0.000 0.245 222 P C -0.183 177.070 177.300 -0.079 0.000 1.212 222 P CA 0.366 63.413 63.100 -0.090 0.000 0.774 222 P CB 0.828 32.474 31.700 -0.090 0.000 0.999 223 R N -0.496 119.962 120.500 -0.070 0.000 2.651 223 R HA 0.547 4.884 4.340 -0.005 0.000 0.278 223 R C -0.773 175.492 176.300 -0.060 0.000 1.010 223 R CA -0.371 55.692 56.100 -0.061 0.000 0.896 223 R CB 2.170 32.438 30.300 -0.054 0.000 1.211 223 R HN -0.103 nan 8.270 nan 0.000 0.456 224 T N -1.278 113.242 114.554 -0.056 0.000 3.109 224 T HA 0.527 4.874 4.350 -0.005 0.000 0.311 224 T C -0.275 174.398 174.700 -0.045 0.000 1.011 224 T CA -0.974 61.094 62.100 -0.053 0.000 1.026 224 T CB 1.941 70.774 68.868 -0.058 0.000 1.047 224 T HN 0.657 nan 8.240 nan 0.000 0.448 225 G N 1.649 110.420 108.800 -0.047 0.000 2.866 225 G HA2 0.509 4.466 3.960 -0.005 0.000 0.318 225 G HA3 0.509 4.466 3.960 -0.005 0.000 0.318 225 G C -0.288 174.588 174.900 -0.040 0.000 1.336 225 G CA -0.679 44.399 45.100 -0.036 0.000 1.067 225 G HN 0.739 nan 8.290 nan 0.000 0.515 226 T N 2.413 116.952 114.554 -0.026 0.000 2.776 226 T HA 0.148 4.495 4.350 -0.005 0.000 0.292 226 T C 0.135 174.846 174.700 0.018 0.000 0.921 226 T CA -0.046 62.012 62.100 -0.069 0.000 1.038 226 T CB 0.728 69.550 68.868 -0.076 0.000 0.910 226 T HN 0.382 nan 8.240 nan 0.000 0.536 227 D N 1.723 122.125 120.400 0.002 0.000 2.519 227 D HA 0.029 4.666 4.640 -0.005 0.000 0.238 227 D C 1.443 177.840 176.300 0.163 0.000 1.192 227 D CA -0.131 53.973 54.000 0.172 0.000 0.835 227 D CB -0.007 40.829 40.800 0.061 0.000 0.975 227 D HN 0.514 nan 8.370 nan 0.000 0.490 228 H N 0.430 119.558 119.070 0.096 0.000 2.394 228 H HA -0.107 4.446 4.556 -0.005 0.000 0.297 228 H C 1.830 177.172 175.328 0.023 0.000 1.113 228 H CA 1.015 57.091 56.048 0.047 0.000 1.277 228 H CB 0.076 29.849 29.762 0.018 0.000 1.370 228 H HN 0.315 nan 8.280 nan 0.000 0.506 229 M N -0.469 119.207 119.600 0.127 0.000 2.476 229 M HA -0.058 4.420 4.480 -0.005 0.000 0.262 229 M C -0.121 176.006 176.300 -0.289 0.000 1.079 229 M CA 0.867 56.083 55.300 -0.140 0.000 1.104 229 M CB 0.127 32.520 32.600 -0.346 0.000 1.409 229 M HN 0.048 nan 8.290 nan 0.000 0.467 230 Y N -1.309 119.010 120.300 0.032 0.000 2.429 230 Y HA 0.517 5.064 4.550 -0.005 0.000 0.342 230 Y C 0.157 176.068 175.900 0.019 0.000 1.004 230 Y CA -0.734 57.376 58.100 0.017 0.000 1.075 230 Y CB 1.732 40.196 38.460 0.007 0.000 1.214 230 Y HN -0.186 nan 8.280 nan 0.000 0.455 231 S N 0.000 115.795 115.700 0.158 0.000 2.498 231 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 231 S CA 0.000 58.258 58.200 0.097 0.000 1.107 231 S CB 0.000 63.236 63.200 0.060 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517