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 2wf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.013 176.300 -0.479 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.405 32.600 -0.325 0.000 1.302 2 F N 1.935 121.175 119.950 -1.183 0.000 2.553 2 F HA 0.463 4.875 4.527 -0.192 0.000 0.356 2 F C 0.360 175.863 175.800 -0.495 0.000 1.142 2 F CA 0.100 57.420 58.000 -1.132 0.000 1.322 2 F CB 0.317 38.360 39.000 -1.595 0.000 1.126 2 F HN 0.684 nan 8.300 nan 0.000 0.599 3 K N 1.623 121.912 120.400 -0.186 0.000 2.373 3 K HA 0.556 4.759 4.320 -0.194 0.000 0.200 3 K C -0.351 176.240 176.600 -0.014 0.000 1.054 3 K CA 0.180 56.395 56.287 -0.121 0.000 1.065 3 K CB 0.943 33.408 32.500 -0.058 0.000 0.886 3 K HN 0.772 nan 8.250 nan 0.000 0.546 4 A N 0.670 123.530 122.820 0.066 0.000 2.572 4 A HA 0.611 4.815 4.320 -0.194 0.000 0.295 4 A C -1.364 176.277 177.584 0.094 0.000 1.072 4 A CA -0.611 51.481 52.037 0.091 0.000 0.691 4 A CB 1.685 20.734 19.000 0.082 0.000 1.291 4 A HN -0.090 nan 8.150 nan 0.000 0.404 5 V N 1.869 121.830 119.914 0.077 0.000 2.495 5 V HA 0.478 4.482 4.120 -0.194 0.000 0.298 5 V C -0.616 175.496 176.094 0.030 0.000 1.031 5 V CA -0.316 61.945 62.300 -0.065 0.000 0.871 5 V CB 1.385 33.100 31.823 -0.181 0.000 0.988 5 V HN 0.694 nan 8.190 nan 0.000 0.432 6 L N 5.092 126.309 121.223 -0.011 0.000 2.277 6 L HA 0.555 4.779 4.340 -0.194 0.000 0.284 6 L C -0.982 175.983 176.870 0.158 0.000 1.028 6 L CA -0.156 54.797 54.840 0.189 0.000 0.835 6 L CB 0.750 42.999 42.059 0.318 0.000 1.215 6 L HN 0.435 nan 8.230 nan 0.000 0.425 7 F N 1.242 121.314 119.950 0.203 0.000 2.411 7 F HA 0.212 4.617 4.527 -0.203 0.000 0.355 7 F C 0.838 176.745 175.800 0.180 0.000 1.117 7 F CA -0.477 57.643 58.000 0.200 0.000 1.139 7 F CB 0.929 40.100 39.000 0.285 0.000 1.120 7 F HN 0.459 nan 8.300 nan 0.000 0.493 8 D N 2.641 123.239 120.400 0.331 0.000 2.378 8 D HA 0.049 4.573 4.640 -0.194 0.000 0.238 8 D C 0.582 177.047 176.300 0.276 0.000 1.180 8 D CA 0.239 54.391 54.000 0.255 0.000 0.895 8 D CB 0.925 41.880 40.800 0.257 0.000 1.192 8 D HN 0.565 nan 8.370 nan 0.000 0.438 9 L N 1.216 122.553 121.223 0.190 0.000 2.416 9 L HA 0.179 4.403 4.340 -0.194 0.000 0.188 9 L C 0.002 176.981 176.870 0.182 0.000 1.145 9 L CA -0.065 54.877 54.840 0.170 0.000 0.826 9 L CB 0.070 42.187 42.059 0.096 0.000 1.064 9 L HN 0.390 nan 8.230 nan 0.000 0.490 10 D N 0.948 121.459 120.400 0.185 0.000 2.401 10 D HA 0.242 4.765 4.640 -0.194 0.000 0.254 10 D C 0.870 177.292 176.300 0.204 0.000 1.192 10 D CA 1.142 55.267 54.000 0.210 0.000 0.885 10 D CB 0.972 41.947 40.800 0.291 0.000 1.147 10 D HN 0.603 nan 8.370 nan 0.000 0.478 11 G N 1.252 110.169 108.800 0.195 0.000 2.179 11 G HA2 -0.298 3.545 3.960 -0.194 0.000 0.260 11 G HA3 -0.298 3.545 3.960 -0.194 0.000 0.260 11 G C 0.829 175.978 174.900 0.415 0.000 0.977 11 G CA 0.337 45.608 45.100 0.285 0.000 0.641 11 G HN 0.473 nan 8.290 nan 0.000 0.533 12 V N -0.150 119.992 119.914 0.381 0.000 3.054 12 V HA 0.337 4.341 4.120 -0.194 0.000 0.227 12 V C 2.378 178.778 176.094 0.511 0.000 1.252 12 V CA 1.224 63.804 62.300 0.466 0.000 1.279 12 V CB -0.117 31.941 31.823 0.392 0.000 1.118 12 V HN 0.271 nan 8.190 nan 0.000 0.504 13 I N -0.355 120.413 120.570 0.329 0.000 2.584 13 I HA 0.048 4.102 4.170 -0.194 0.000 0.255 13 I C 1.087 177.217 176.117 0.021 0.000 1.145 13 I CA 1.351 62.790 61.300 0.232 0.000 1.462 13 I CB 0.485 38.584 38.000 0.165 0.000 1.102 13 I HN 0.379 nan 8.210 nan 0.000 0.433 14 T N -1.583 112.832 114.554 -0.231 0.000 2.739 14 T HA 0.093 4.327 4.350 -0.194 0.000 0.303 14 T C -1.174 173.076 174.700 -0.750 0.000 1.389 14 T CA -0.622 61.080 62.100 -0.664 0.000 1.001 14 T CB 1.572 70.291 68.868 -0.247 0.000 1.436 14 T HN -0.099 nan 8.240 nan 0.000 0.500 15 D N 0.773 120.748 120.400 -0.707 0.000 2.504 15 D HA 0.154 4.677 4.640 -0.194 0.000 0.243 15 D C 1.686 177.883 176.300 -0.172 0.000 1.203 15 D CA 0.582 54.379 54.000 -0.338 0.000 0.847 15 D CB -0.173 40.503 40.800 -0.207 0.000 0.973 15 D HN 0.583 nan 8.370 nan 0.000 0.490 16 T N -3.611 110.936 114.554 -0.012 0.000 3.085 16 T HA 0.086 4.320 4.350 -0.194 0.000 0.263 16 T C 2.004 176.855 174.700 0.252 0.000 1.127 16 T CA 0.487 62.699 62.100 0.187 0.000 1.103 16 T CB 0.108 69.150 68.868 0.290 0.000 0.921 16 T HN 0.096 nan 8.240 nan 0.000 0.510 17 A N 2.031 124.982 122.820 0.218 0.000 1.940 17 A HA -0.140 4.063 4.320 -0.194 0.000 0.219 17 A C 2.297 180.031 177.584 0.250 0.000 1.176 17 A CA 1.939 54.137 52.037 0.267 0.000 0.631 17 A CB -0.777 18.337 19.000 0.190 0.000 0.814 17 A HN 0.541 nan 8.150 nan 0.000 0.446 18 E N -0.733 119.529 120.200 0.104 0.000 2.077 18 E HA -0.188 4.045 4.350 -0.194 0.000 0.193 18 E C 1.622 178.318 176.600 0.160 0.000 0.989 18 E CA 1.758 58.210 56.400 0.087 0.000 0.800 18 E CB -0.499 29.114 29.700 -0.145 0.000 0.746 18 E HN 0.777 nan 8.360 nan 0.000 0.452 19 Y N -0.974 119.460 120.300 0.223 0.000 2.263 19 Y HA -0.145 4.298 4.550 -0.178 0.000 0.292 19 Y C 2.584 178.619 175.900 0.225 0.000 1.130 19 Y CA 0.989 59.198 58.100 0.183 0.000 1.179 19 Y CB -0.129 38.401 38.460 0.117 0.000 0.998 19 Y HN 0.212 nan 8.280 nan 0.000 0.532 20 H N -0.806 118.500 119.070 0.394 0.000 2.319 20 H HA -0.218 4.219 4.556 -0.197 0.000 0.299 20 H C 2.093 177.588 175.328 0.278 0.000 1.092 20 H CA 1.903 58.029 56.048 0.130 0.000 1.302 20 H CB -0.755 29.052 29.762 0.075 0.000 1.373 20 H HN 0.363 nan 8.280 nan 0.000 0.497 21 F N 2.153 122.303 119.950 0.333 0.000 2.069 21 F HA -0.187 4.224 4.527 -0.193 0.000 0.298 21 F C 2.546 178.493 175.800 0.244 0.000 1.113 21 F CA 1.432 59.603 58.000 0.286 0.000 1.214 21 F CB -0.342 38.776 39.000 0.196 0.000 0.978 21 F HN -0.099 nan 8.300 nan 0.000 0.474 22 R N 0.264 120.704 120.500 -0.099 0.000 2.091 22 R HA -0.130 4.093 4.340 -0.194 0.000 0.238 22 R C 2.464 178.699 176.300 -0.109 0.000 1.136 22 R CA 1.367 57.330 56.100 -0.227 0.000 0.959 22 R CB -0.946 29.355 30.300 0.000 0.000 0.856 22 R HN 0.432 nan 8.270 nan 0.000 0.437 23 A N 0.215 123.028 122.820 -0.012 0.000 1.898 23 A HA -0.154 4.050 4.320 -0.194 0.000 0.216 23 A C 1.824 179.343 177.584 -0.108 0.000 1.181 23 A CA 0.931 52.915 52.037 -0.088 0.000 0.620 23 A CB -0.814 18.112 19.000 -0.124 0.000 0.819 23 A HN 0.453 nan 8.150 nan 0.000 0.442 24 W N -0.004 121.314 121.300 0.031 0.000 2.388 24 W HA -0.092 4.449 4.660 -0.198 0.000 0.294 24 W C 2.414 178.926 176.519 -0.011 0.000 1.212 24 W CA 1.415 58.779 57.345 0.032 0.000 1.271 24 W CB 0.092 29.611 29.460 0.098 0.000 1.126 24 W HN 0.274 nan 8.180 nan 0.000 0.535 25 K N 0.521 120.997 120.400 0.126 0.000 2.057 25 K HA -0.168 4.035 4.320 -0.194 0.000 0.207 25 K C 2.155 178.753 176.600 -0.003 0.000 1.049 25 K CA 1.518 57.804 56.287 -0.001 0.000 0.931 25 K CB -0.344 31.996 32.500 -0.266 0.000 0.714 25 K HN 0.079 nan 8.250 nan 0.000 0.440 26 A N 1.239 124.040 122.820 -0.031 0.000 1.902 26 A HA -0.154 4.050 4.320 -0.194 0.000 0.217 26 A C 2.037 179.624 177.584 0.004 0.000 1.181 26 A CA 1.279 53.301 52.037 -0.025 0.000 0.623 26 A CB -0.566 18.407 19.000 -0.045 0.000 0.818 26 A HN 0.377 nan 8.150 nan 0.000 0.443 27 L N -0.274 120.969 121.223 0.033 0.000 1.994 27 L HA -0.050 4.173 4.340 -0.194 0.000 0.208 27 L C 2.752 179.671 176.870 0.081 0.000 1.071 27 L CA 2.196 57.072 54.840 0.060 0.000 0.745 27 L CB -0.761 41.362 42.059 0.106 0.000 0.892 27 L HN 0.343 nan 8.230 nan 0.000 0.431 28 A N -0.789 122.102 122.820 0.118 0.000 1.883 28 A HA -0.265 3.939 4.320 -0.194 0.000 0.217 28 A C 2.178 179.781 177.584 0.032 0.000 1.186 28 A CA 2.072 54.155 52.037 0.076 0.000 0.624 28 A CB -0.730 18.314 19.000 0.074 0.000 0.822 28 A HN 0.632 nan 8.150 nan 0.000 0.444 29 E N -0.536 119.678 120.200 0.023 0.000 2.150 29 E HA -0.186 4.047 4.350 -0.194 0.000 0.193 29 E C 1.958 178.561 176.600 0.005 0.000 0.985 29 E CA 1.110 57.515 56.400 0.007 0.000 0.814 29 E CB -0.182 29.518 29.700 0.001 0.000 0.752 29 E HN 0.741 nan 8.360 nan 0.000 0.466 30 E N 0.663 120.868 120.200 0.007 0.000 2.118 30 E HA -0.183 4.050 4.350 -0.194 0.000 0.195 30 E C 2.041 178.645 176.600 0.006 0.000 0.992 30 E CA 1.178 57.580 56.400 0.004 0.000 0.804 30 E CB -0.198 29.503 29.700 0.001 0.000 0.741 30 E HN 0.445 nan 8.360 nan 0.000 0.458 31 I N -3.795 116.782 120.570 0.012 0.000 3.875 31 I HA 0.355 4.409 4.170 -0.194 0.000 0.329 31 I C 0.966 177.087 176.117 0.005 0.000 1.295 31 I CA 0.372 61.678 61.300 0.011 0.000 1.129 31 I CB 0.244 38.254 38.000 0.016 0.000 1.008 31 I HN 0.082 nan 8.210 nan 0.000 0.413 32 G N 2.404 111.205 108.800 0.002 0.000 2.149 32 G HA2 -0.218 3.625 3.960 -0.194 0.000 0.235 32 G HA3 -0.218 3.625 3.960 -0.194 0.000 0.235 32 G C -0.137 174.756 174.900 -0.011 0.000 1.018 32 G CA 0.054 45.152 45.100 -0.003 0.000 0.728 32 G HN 0.494 nan 8.290 nan 0.000 0.508 33 I N 0.155 120.717 120.570 -0.014 0.000 2.355 33 I HA 0.338 4.392 4.170 -0.194 0.000 0.288 33 I C 0.443 176.538 176.117 -0.038 0.000 0.999 33 I CA -0.759 60.520 61.300 -0.035 0.000 1.163 33 I CB 1.657 39.632 38.000 -0.043 0.000 1.316 33 I HN 0.011 nan 8.210 nan 0.000 0.454 34 N N 3.705 122.377 118.700 -0.046 0.000 2.282 34 N HA 0.181 4.804 4.740 -0.194 0.000 0.240 34 N C 1.387 176.865 175.510 -0.053 0.000 1.182 34 N CA 0.009 53.037 53.050 -0.037 0.000 0.874 34 N CB 0.919 39.400 38.487 -0.009 0.000 1.126 34 N HN 0.730 nan 8.380 nan 0.000 0.516 35 G N -0.828 107.897 108.800 -0.126 0.000 2.848 35 G HA2 -0.030 3.813 3.960 -0.194 0.000 0.208 35 G HA3 -0.030 3.813 3.960 -0.194 0.000 0.208 35 G C 0.230 175.007 174.900 -0.204 0.000 1.152 35 G CA 0.148 45.131 45.100 -0.194 0.000 0.789 35 G HN 0.150 nan 8.290 nan 0.000 0.531 36 V N 3.032 122.897 119.914 -0.082 0.000 2.223 36 V HA 0.199 4.202 4.120 -0.194 0.000 0.249 36 V C -0.210 176.078 176.094 0.324 0.000 1.233 36 V CA -0.648 61.737 62.300 0.142 0.000 1.131 36 V CB -0.306 31.632 31.823 0.192 0.000 1.298 36 V HN 0.441 nan 8.190 nan 0.000 0.498 37 D N 3.055 123.658 120.400 0.338 0.000 2.569 37 D HA 0.331 4.855 4.640 -0.194 0.000 0.266 37 D C 1.087 177.547 176.300 0.266 0.000 1.164 37 D CA -1.040 53.173 54.000 0.356 0.000 1.071 37 D CB 0.974 41.891 40.800 0.195 0.000 1.183 37 D HN 0.008 nan 8.370 nan 0.000 0.613 38 R N -0.931 119.591 120.500 0.037 0.000 2.096 38 R HA -0.159 4.065 4.340 -0.194 0.000 0.235 38 R C 2.101 178.320 176.300 -0.135 0.000 1.127 38 R CA 1.487 57.402 56.100 -0.307 0.000 0.968 38 R CB -0.241 29.892 30.300 -0.278 0.000 0.861 38 R HN 0.620 nan 8.270 nan 0.000 0.440 39 Q N 0.162 119.957 119.800 -0.009 0.000 2.050 39 Q HA -0.205 4.019 4.340 -0.194 0.000 0.202 39 Q C 1.869 177.897 176.000 0.047 0.000 0.980 39 Q CA 1.574 57.385 55.803 0.013 0.000 0.840 39 Q CB -0.145 28.619 28.738 0.044 0.000 0.898 39 Q HN 0.284 nan 8.270 nan 0.000 0.424 40 F N 1.781 121.724 119.950 -0.010 0.000 2.171 40 F HA -0.169 4.242 4.527 -0.194 0.000 0.300 40 F C 1.972 177.767 175.800 -0.008 0.000 1.090 40 F CA 1.658 59.658 58.000 0.001 0.000 1.293 40 F CB -0.435 38.583 39.000 0.030 0.000 1.013 40 F HN 0.202 nan 8.300 nan 0.000 0.486 41 N N 0.389 119.095 118.700 0.011 0.000 2.364 41 N HA -0.188 4.436 4.740 -0.194 0.000 0.183 41 N C 1.465 176.869 175.510 -0.176 0.000 1.022 41 N CA 0.996 54.005 53.050 -0.069 0.000 0.883 41 N CB -0.107 38.337 38.487 -0.072 0.000 0.965 41 N HN 0.378 nan 8.380 nan 0.000 0.438 42 E N 0.862 120.954 120.200 -0.181 0.000 2.209 42 E HA -0.182 4.052 4.350 -0.194 0.000 0.196 42 E C 1.554 178.036 176.600 -0.196 0.000 0.993 42 E CA 0.908 57.215 56.400 -0.155 0.000 0.819 42 E CB -0.166 29.465 29.700 -0.116 0.000 0.745 42 E HN 0.641 nan 8.360 nan 0.000 0.477 43 Q N -0.258 119.342 119.800 -0.332 0.000 2.435 43 Q HA 0.061 4.285 4.340 -0.194 0.000 0.207 43 Q C 2.027 177.822 176.000 -0.342 0.000 0.956 43 Q CA 0.383 55.964 55.803 -0.369 0.000 0.917 43 Q CB 0.208 28.610 28.738 -0.559 0.000 0.997 43 Q HN 0.269 nan 8.270 nan 0.000 0.497 44 L N 0.013 121.044 121.223 -0.321 0.000 2.463 44 L HA 0.104 4.328 4.340 -0.194 0.000 0.219 44 L C 0.403 177.201 176.870 -0.121 0.000 1.088 44 L CA 0.043 54.744 54.840 -0.232 0.000 0.849 44 L CB 0.132 42.065 42.059 -0.211 0.000 1.012 44 L HN -0.019 nan 8.230 nan 0.000 0.468 45 K N 0.997 121.348 120.400 -0.081 0.000 2.484 45 K HA 0.176 4.380 4.320 -0.194 0.000 0.280 45 K C 1.121 177.704 176.600 -0.029 0.000 1.013 45 K CA 0.775 57.045 56.287 -0.028 0.000 1.029 45 K CB 0.377 32.874 32.500 -0.006 0.000 0.902 45 K HN 0.251 nan 8.250 nan 0.000 0.481 46 G N 1.184 109.974 108.800 -0.017 0.000 2.205 46 G HA2 -0.259 3.585 3.960 -0.194 0.000 0.261 46 G HA3 -0.259 3.585 3.960 -0.194 0.000 0.261 46 G C 0.193 175.081 174.900 -0.020 0.000 0.980 46 G CA 0.121 45.222 45.100 0.001 0.000 0.632 46 G HN 0.427 nan 8.290 nan 0.000 0.533 47 V N 2.088 121.971 119.914 -0.052 0.000 2.644 47 V HA 0.609 4.613 4.120 -0.194 0.000 0.295 47 V C 1.380 177.447 176.094 -0.044 0.000 1.053 47 V CA 0.008 62.276 62.300 -0.054 0.000 0.987 47 V CB 1.580 33.346 31.823 -0.094 0.000 1.006 47 V HN 0.999 nan 8.190 nan 0.000 0.472 48 S N 4.705 120.396 115.700 -0.016 0.000 2.587 48 S HA 0.093 4.447 4.470 -0.194 0.000 0.260 48 S C 1.235 175.870 174.600 0.058 0.000 1.353 48 S CA 0.182 58.392 58.200 0.017 0.000 0.995 48 S CB 0.464 63.683 63.200 0.033 0.000 0.912 48 S HN 0.725 nan 8.310 nan 0.000 0.568 49 R N 0.667 121.241 120.500 0.123 0.000 2.080 49 R HA -0.154 4.070 4.340 -0.194 0.000 0.236 49 R C 1.957 178.398 176.300 0.235 0.000 1.137 49 R CA 2.176 58.437 56.100 0.269 0.000 0.943 49 R CB -0.517 29.913 30.300 0.216 0.000 0.846 49 R HN 0.833 nan 8.270 nan 0.000 0.431 50 E N 0.323 120.640 120.200 0.196 0.000 2.106 50 E HA -0.132 4.102 4.350 -0.194 0.000 0.192 50 E C 1.635 178.364 176.600 0.215 0.000 0.984 50 E CA 1.383 57.955 56.400 0.286 0.000 0.806 50 E CB -0.104 29.789 29.700 0.321 0.000 0.750 50 E HN 0.369 nan 8.360 nan 0.000 0.458 51 D N -0.246 120.208 120.400 0.091 0.000 2.178 51 D HA -0.060 4.463 4.640 -0.194 0.000 0.202 51 D C 1.827 178.081 176.300 -0.077 0.000 0.974 51 D CA 0.873 54.887 54.000 0.024 0.000 0.841 51 D CB -0.225 40.574 40.800 -0.003 0.000 0.953 51 D HN -0.000 nan 8.370 nan 0.000 0.478 52 S N 0.506 116.091 115.700 -0.190 0.000 2.356 52 S HA -0.125 4.228 4.470 -0.194 0.000 0.223 52 S C 1.826 176.037 174.600 -0.648 0.000 1.032 52 S CA 0.414 58.314 58.200 -0.501 0.000 1.005 52 S CB -0.282 62.446 63.200 -0.786 0.000 0.867 52 S HN 0.169 nan 8.310 nan 0.000 0.449 53 L N 1.965 122.826 121.223 -0.604 0.000 2.042 53 L HA -0.110 4.113 4.340 -0.194 0.000 0.210 53 L C 2.331 179.131 176.870 -0.117 0.000 1.076 53 L CA 1.893 56.476 54.840 -0.427 0.000 0.749 53 L CB -0.963 40.864 42.059 -0.387 0.000 0.893 53 L HN 0.180 nan 8.230 nan 0.000 0.432 54 Q N -0.069 119.781 119.800 0.082 0.000 2.084 54 Q HA -0.215 4.008 4.340 -0.194 0.000 0.202 54 Q C 2.219 178.257 176.000 0.063 0.000 0.978 54 Q CA 1.891 57.797 55.803 0.171 0.000 0.844 54 Q CB -0.146 28.700 28.738 0.181 0.000 0.898 54 Q HN 0.503 nan 8.270 nan 0.000 0.426 55 K N -0.361 120.044 120.400 0.009 0.000 2.097 55 K HA -0.118 4.086 4.320 -0.194 0.000 0.206 55 K C 2.071 178.759 176.600 0.147 0.000 1.049 55 K CA 1.467 57.794 56.287 0.067 0.000 0.933 55 K CB -0.203 32.304 32.500 0.012 0.000 0.717 55 K HN 0.288 nan 8.250 nan 0.000 0.442 56 I N 1.093 121.691 120.570 0.047 0.000 2.202 56 I HA -0.285 3.769 4.170 -0.194 0.000 0.242 56 I C 2.180 178.283 176.117 -0.023 0.000 1.091 56 I CA 1.139 62.442 61.300 0.005 0.000 1.368 56 I CB -0.237 37.726 38.000 -0.061 0.000 1.058 56 I HN 0.103 nan 8.210 nan 0.000 0.410 57 L N 0.227 121.454 121.223 0.006 0.000 2.046 57 L HA -0.245 3.979 4.340 -0.194 0.000 0.208 57 L C 2.113 178.997 176.870 0.023 0.000 1.077 57 L CA 1.268 56.124 54.840 0.027 0.000 0.747 57 L CB -0.737 41.372 42.059 0.082 0.000 0.896 57 L HN 0.256 nan 8.230 nan 0.000 0.432 58 D N -0.030 120.393 120.400 0.039 0.000 2.178 58 D HA -0.170 4.354 4.640 -0.194 0.000 0.201 58 D C 2.071 178.380 176.300 0.015 0.000 0.980 58 D CA 0.864 54.885 54.000 0.035 0.000 0.842 58 D CB -0.152 40.679 40.800 0.053 0.000 0.948 58 D HN 0.117 nan 8.370 nan 0.000 0.472 59 L N 0.181 121.398 121.223 -0.010 0.000 2.043 59 L HA -0.084 4.140 4.340 -0.194 0.000 0.212 59 L C 0.416 177.237 176.870 -0.083 0.000 1.075 59 L CA 1.527 56.313 54.840 -0.089 0.000 0.752 59 L CB -0.128 41.741 42.059 -0.317 0.000 0.891 59 L HN 0.003 nan 8.230 nan 0.000 0.432 60 A N -1.407 121.373 122.820 -0.066 0.000 2.599 60 A HA 0.293 4.497 4.320 -0.194 0.000 0.300 60 A C -0.136 177.432 177.584 -0.026 0.000 1.151 60 A CA -0.313 51.695 52.037 -0.048 0.000 0.883 60 A CB -0.214 18.745 19.000 -0.069 0.000 1.480 60 A HN 0.169 nan 8.150 nan 0.000 0.401 61 D N 0.530 120.924 120.400 -0.010 0.000 2.469 61 D HA 0.172 4.695 4.640 -0.194 0.000 0.213 61 D C 0.003 176.308 176.300 0.008 0.000 1.135 61 D CA 0.626 54.623 54.000 -0.004 0.000 0.834 61 D CB 0.609 41.407 40.800 -0.003 0.000 1.009 61 D HN 0.470 nan 8.370 nan 0.000 0.507 62 K N 0.915 121.326 120.400 0.018 0.000 2.557 62 K HA 0.230 4.433 4.320 -0.194 0.000 0.257 62 K C -1.616 175.007 176.600 0.039 0.000 0.933 62 K CA -0.676 55.623 56.287 0.021 0.000 0.820 62 K CB 1.301 33.810 32.500 0.015 0.000 1.330 62 K HN -0.222 nan 8.250 nan 0.000 0.432 63 K N 2.406 122.829 120.400 0.039 0.000 2.318 63 K HA 0.782 4.986 4.320 -0.194 0.000 0.249 63 K C -0.552 176.084 176.600 0.061 0.000 0.942 63 K CA -0.885 55.435 56.287 0.055 0.000 0.808 63 K CB 1.974 34.498 32.500 0.040 0.000 1.189 63 K HN 0.459 nan 8.250 nan 0.000 0.428 64 V N -2.079 117.889 119.914 0.090 0.000 3.126 64 V HA 0.565 4.569 4.120 -0.194 0.000 0.314 64 V C 0.108 176.259 176.094 0.094 0.000 1.138 64 V CA -0.953 61.403 62.300 0.094 0.000 1.034 64 V CB 1.379 33.275 31.823 0.122 0.000 1.075 64 V HN 1.015 nan 8.190 nan 0.000 0.442 65 S N 1.274 117.022 115.700 0.081 0.000 2.600 65 S HA 0.542 4.896 4.470 -0.194 0.000 0.265 65 S C 1.397 176.057 174.600 0.100 0.000 1.325 65 S CA 0.139 58.381 58.200 0.069 0.000 1.002 65 S CB 1.089 64.320 63.200 0.052 0.000 0.921 65 S HN 2.007 nan 8.310 nan 0.000 0.554 66 A N 0.804 123.661 122.820 0.062 0.000 1.940 66 A HA -0.135 4.069 4.320 -0.194 0.000 0.219 66 A C 2.163 179.815 177.584 0.114 0.000 1.176 66 A CA 1.783 53.857 52.037 0.061 0.000 0.631 66 A CB -1.189 17.815 19.000 0.007 0.000 0.814 66 A HN 1.021 nan 8.150 nan 0.000 0.446 67 E N -0.407 119.843 120.200 0.084 0.000 2.051 67 E HA -0.260 3.974 4.350 -0.194 0.000 0.192 67 E C 2.034 178.693 176.600 0.099 0.000 0.991 67 E CA 1.436 57.883 56.400 0.080 0.000 0.799 67 E CB -0.167 29.564 29.700 0.051 0.000 0.748 67 E HN 0.767 nan 8.360 nan 0.000 0.449 68 E N -0.479 119.783 120.200 0.103 0.000 2.106 68 E HA -0.192 4.041 4.350 -0.194 0.000 0.192 68 E C 1.873 178.549 176.600 0.127 0.000 0.984 68 E CA 0.892 57.348 56.400 0.094 0.000 0.806 68 E CB -0.262 29.485 29.700 0.079 0.000 0.750 68 E HN 0.331 nan 8.360 nan 0.000 0.458 69 F N 1.630 121.602 119.950 0.037 0.000 2.095 69 F HA -0.203 4.208 4.527 -0.194 0.000 0.298 69 F C 2.315 178.149 175.800 0.057 0.000 1.104 69 F CA 1.951 59.980 58.000 0.049 0.000 1.232 69 F CB -0.052 38.972 39.000 0.040 0.000 0.987 69 F HN -0.109 nan 8.300 nan 0.000 0.475 70 K N 0.085 120.671 120.400 0.310 0.000 2.063 70 K HA -0.280 3.924 4.320 -0.194 0.000 0.208 70 K C 2.109 178.754 176.600 0.075 0.000 1.048 70 K CA 1.893 58.297 56.287 0.194 0.000 0.928 70 K CB -0.268 32.324 32.500 0.153 0.000 0.713 70 K HN 0.271 nan 8.250 nan 0.000 0.442 71 E N 0.704 120.937 120.200 0.055 0.000 2.106 71 E HA -0.135 4.099 4.350 -0.194 0.000 0.192 71 E C 1.901 178.494 176.600 -0.011 0.000 0.984 71 E CA 1.104 57.516 56.400 0.020 0.000 0.806 71 E CB -0.090 29.624 29.700 0.022 0.000 0.750 71 E HN 0.318 nan 8.360 nan 0.000 0.458 72 L N -0.215 120.988 121.223 -0.032 0.000 2.056 72 L HA -0.103 4.120 4.340 -0.194 0.000 0.207 72 L C 2.525 179.358 176.870 -0.063 0.000 1.078 72 L CA 1.087 55.895 54.840 -0.054 0.000 0.749 72 L CB -0.576 41.437 42.059 -0.078 0.000 0.901 72 L HN 0.220 nan 8.230 nan 0.000 0.433 73 A N 0.130 122.894 122.820 -0.094 0.000 1.902 73 A HA -0.267 3.937 4.320 -0.194 0.000 0.217 73 A C 2.392 179.947 177.584 -0.047 0.000 1.181 73 A CA 2.053 54.071 52.037 -0.031 0.000 0.623 73 A CB -0.463 18.535 19.000 -0.004 0.000 0.818 73 A HN 0.345 nan 8.150 nan 0.000 0.443 74 K N -0.457 119.926 120.400 -0.029 0.000 2.057 74 K HA -0.165 4.039 4.320 -0.194 0.000 0.207 74 K C 2.343 178.905 176.600 -0.063 0.000 1.049 74 K CA 1.415 57.682 56.287 -0.033 0.000 0.931 74 K CB -0.218 32.275 32.500 -0.012 0.000 0.714 74 K HN 0.435 nan 8.250 nan 0.000 0.440 75 R N 0.896 121.356 120.500 -0.066 0.000 2.073 75 R HA -0.149 4.074 4.340 -0.194 0.000 0.234 75 R C 2.366 178.593 176.300 -0.123 0.000 1.134 75 R CA 1.582 57.636 56.100 -0.076 0.000 0.952 75 R CB -0.149 30.117 30.300 -0.058 0.000 0.850 75 R HN 0.051 nan 8.270 nan 0.000 0.433 76 K N 0.736 121.023 120.400 -0.189 0.000 2.057 76 K HA -0.195 4.008 4.320 -0.194 0.000 0.207 76 K C 1.627 178.062 176.600 -0.275 0.000 1.049 76 K CA 2.014 58.094 56.287 -0.344 0.000 0.931 76 K CB -0.389 31.658 32.500 -0.756 0.000 0.714 76 K HN 0.149 nan 8.250 nan 0.000 0.440 77 N N 1.205 119.786 118.700 -0.198 0.000 2.188 77 N HA -0.135 4.488 4.740 -0.194 0.000 0.184 77 N C 1.293 176.771 175.510 -0.053 0.000 1.018 77 N CA 1.715 54.711 53.050 -0.089 0.000 0.858 77 N CB -0.118 38.339 38.487 -0.050 0.000 0.989 77 N HN 0.148 nan 8.380 nan 0.000 0.426 78 D N -0.300 120.052 120.400 -0.080 0.000 2.117 78 D HA -0.157 4.367 4.640 -0.194 0.000 0.197 78 D C 1.556 177.795 176.300 -0.101 0.000 0.987 78 D CA 0.814 54.762 54.000 -0.087 0.000 0.829 78 D CB -0.599 40.154 40.800 -0.078 0.000 0.961 78 D HN 0.362 nan 8.370 nan 0.000 0.460 79 N N -0.199 118.441 118.700 -0.099 0.000 2.084 79 N HA -0.212 4.411 4.740 -0.194 0.000 0.190 79 N C 1.807 177.248 175.510 -0.114 0.000 1.030 79 N CA 0.988 53.975 53.050 -0.105 0.000 0.849 79 N CB -0.512 37.914 38.487 -0.103 0.000 1.012 79 N HN 0.183 nan 8.380 nan 0.000 0.423 80 Y N 0.693 120.863 120.300 -0.216 0.000 2.128 80 Y HA -0.152 4.279 4.550 -0.199 0.000 0.284 80 Y C 2.161 177.928 175.900 -0.221 0.000 1.154 80 Y CA 1.590 59.550 58.100 -0.232 0.000 1.149 80 Y CB -0.547 37.762 38.460 -0.252 0.000 0.976 80 Y HN -0.045 nan 8.280 nan 0.000 0.505 81 V N 0.672 120.436 119.914 -0.250 0.000 2.407 81 V HA -0.303 3.700 4.120 -0.194 0.000 0.248 81 V C 2.293 178.184 176.094 -0.339 0.000 1.055 81 V CA 2.233 64.326 62.300 -0.344 0.000 1.049 81 V CB -0.578 31.094 31.823 -0.251 0.000 0.662 81 V HN 0.345 nan 8.190 nan 0.000 0.455 82 K N -0.544 119.701 120.400 -0.258 0.000 2.026 82 K HA -0.136 4.067 4.320 -0.194 0.000 0.208 82 K C 2.213 178.651 176.600 -0.270 0.000 1.048 82 K CA 1.638 57.794 56.287 -0.219 0.000 0.929 82 K CB -0.272 32.131 32.500 -0.162 0.000 0.713 82 K HN 0.372 nan 8.250 nan 0.000 0.439 83 M N 0.785 120.174 119.600 -0.352 0.000 2.106 83 M HA -0.170 4.194 4.480 -0.194 0.000 0.259 83 M C 2.090 178.049 176.300 -0.568 0.000 1.068 83 M CA 1.571 56.587 55.300 -0.474 0.000 1.100 83 M CB -0.461 31.799 32.600 -0.568 0.000 1.351 83 M HN 0.245 nan 8.290 nan 0.000 0.404 84 I N -2.598 117.637 120.570 -0.558 0.000 3.684 84 I HA -0.036 4.018 4.170 -0.194 0.000 0.304 84 I C 1.637 177.685 176.117 -0.114 0.000 1.278 84 I CA 0.126 61.187 61.300 -0.399 0.000 1.272 84 I CB -0.389 37.362 38.000 -0.415 0.000 1.029 84 I HN 0.179 nan 8.210 nan 0.000 0.458 85 Q N 1.623 121.362 119.800 -0.101 0.000 2.170 85 Q HA -0.164 4.059 4.340 -0.194 0.000 0.203 85 Q C 0.976 176.977 176.000 0.001 0.000 0.976 85 Q CA 1.511 57.337 55.803 0.038 0.000 0.858 85 Q CB -0.274 28.455 28.738 -0.015 0.000 0.907 85 Q HN 0.618 nan 8.270 nan 0.000 0.433 86 D N -0.178 120.183 120.400 -0.065 0.000 2.328 86 D HA 0.051 4.575 4.640 -0.194 0.000 0.221 86 D C -0.040 176.229 176.300 -0.053 0.000 1.072 86 D CA -0.055 53.912 54.000 -0.055 0.000 0.850 86 D CB 0.446 41.212 40.800 -0.057 0.000 0.922 86 D HN -0.070 nan 8.370 nan 0.000 0.516 87 V N 1.343 121.219 119.914 -0.064 0.000 2.694 87 V HA 0.124 4.128 4.120 -0.194 0.000 0.306 87 V C 0.893 176.948 176.094 -0.066 0.000 1.054 87 V CA 0.320 62.590 62.300 -0.049 0.000 1.161 87 V CB 0.914 32.708 31.823 -0.050 0.000 0.916 87 V HN 0.252 nan 8.190 nan 0.000 0.490 88 S N 4.259 119.933 115.700 -0.044 0.000 2.720 88 S HA 0.581 4.934 4.470 -0.194 0.000 0.287 88 S C -2.429 172.154 174.600 -0.028 0.000 1.168 88 S CA -1.281 56.893 58.200 -0.044 0.000 0.832 88 S CB 1.917 65.100 63.200 -0.028 0.000 1.166 88 S HN 0.352 nan 8.310 nan 0.000 0.493 89 P HA 0.055 nan 4.420 nan 0.000 0.219 89 P C 1.330 178.636 177.300 0.010 0.000 1.146 89 P CA 1.801 64.901 63.100 -0.000 0.000 0.808 89 P CB -0.246 31.459 31.700 0.008 0.000 0.779 90 A N -0.404 122.422 122.820 0.010 0.000 2.121 90 A HA -0.152 4.051 4.320 -0.194 0.000 0.218 90 A C 1.675 179.277 177.584 0.029 0.000 1.154 90 A CA 1.447 53.496 52.037 0.021 0.000 0.679 90 A CB -0.883 18.128 19.000 0.018 0.000 0.795 90 A HN 0.117 nan 8.150 nan 0.000 0.458 91 D N -0.375 120.036 120.400 0.018 0.000 2.339 91 D HA 0.116 4.639 4.640 -0.194 0.000 0.217 91 D C 0.229 176.525 176.300 -0.007 0.000 1.050 91 D CA 0.116 54.123 54.000 0.012 0.000 0.856 91 D CB 0.159 40.961 40.800 0.005 0.000 0.922 91 D HN 0.161 nan 8.370 nan 0.000 0.518 92 V N 1.874 121.797 119.914 0.016 0.000 2.599 92 V HA -0.110 3.894 4.120 -0.194 0.000 0.300 92 V C 0.650 176.821 176.094 0.130 0.000 1.034 92 V CA 0.002 62.325 62.300 0.038 0.000 1.115 92 V CB -0.233 31.615 31.823 0.041 0.000 0.934 92 V HN 0.137 nan 8.190 nan 0.000 0.485 93 Y N 5.082 125.425 120.300 0.071 0.000 2.457 93 Y HA 0.106 4.654 4.550 -0.003 0.000 0.341 93 Y C -1.481 174.458 175.900 0.065 0.000 1.240 93 Y CA -1.903 56.241 58.100 0.072 0.000 1.437 93 Y CB 0.730 39.252 38.460 0.103 0.000 1.328 93 Y HN 0.483 nan 8.280 nan 0.000 0.588 94 P HA -0.045 nan 4.420 nan 0.000 0.264 94 P C 0.544 177.902 177.300 0.097 0.000 1.183 94 P CA 1.636 64.791 63.100 0.092 0.000 0.763 94 P CB 0.401 32.114 31.700 0.021 0.000 0.807 95 G N 2.836 111.683 108.800 0.079 0.000 2.284 95 G HA2 -0.311 3.533 3.960 -0.194 0.000 0.247 95 G HA3 -0.311 3.533 3.960 -0.194 0.000 0.247 95 G C 1.028 176.003 174.900 0.125 0.000 1.012 95 G CA 0.182 45.337 45.100 0.092 0.000 0.618 95 G HN 0.450 nan 8.290 nan 0.000 0.521 96 I N 0.431 121.093 120.570 0.153 0.000 2.202 96 I HA -0.018 4.036 4.170 -0.194 0.000 0.242 96 I C 2.716 178.835 176.117 0.003 0.000 1.091 96 I CA 1.801 63.194 61.300 0.154 0.000 1.368 96 I CB -1.080 37.044 38.000 0.206 0.000 1.058 96 I HN 0.339 nan 8.210 nan 0.000 0.410 97 L N 0.906 122.102 121.223 -0.044 0.000 2.046 97 L HA -0.231 3.993 4.340 -0.194 0.000 0.208 97 L C 2.534 179.289 176.870 -0.193 0.000 1.077 97 L CA 1.890 56.619 54.840 -0.184 0.000 0.747 97 L CB -0.859 41.129 42.059 -0.118 0.000 0.896 97 L HN 0.163 nan 8.230 nan 0.000 0.432 98 Q N -0.850 118.907 119.800 -0.071 0.000 2.119 98 Q HA -0.193 4.030 4.340 -0.194 0.000 0.201 98 Q C 2.103 178.089 176.000 -0.023 0.000 0.972 98 Q CA 1.973 57.752 55.803 -0.040 0.000 0.847 98 Q CB -0.573 28.167 28.738 0.002 0.000 0.903 98 Q HN 0.521 nan 8.270 nan 0.000 0.433 99 L N -0.377 120.857 121.223 0.018 0.000 2.012 99 L HA -0.143 4.081 4.340 -0.194 0.000 0.210 99 L C 1.908 178.790 176.870 0.021 0.000 1.073 99 L CA 1.714 56.597 54.840 0.071 0.000 0.748 99 L CB -0.599 41.562 42.059 0.169 0.000 0.891 99 L HN 0.351 nan 8.230 nan 0.000 0.431 100 L N -0.651 120.508 121.223 -0.107 0.000 2.012 100 L HA -0.264 3.959 4.340 -0.194 0.000 0.210 100 L C 2.617 179.405 176.870 -0.138 0.000 1.073 100 L CA 1.765 56.466 54.840 -0.231 0.000 0.748 100 L CB -0.669 41.048 42.059 -0.570 0.000 0.891 100 L HN 0.242 nan 8.230 nan 0.000 0.431 101 K N -0.178 120.119 120.400 -0.171 0.000 2.032 101 K HA -0.185 4.018 4.320 -0.194 0.000 0.209 101 K C 1.764 178.379 176.600 0.025 0.000 1.048 101 K CA 1.687 57.971 56.287 -0.005 0.000 0.927 101 K CB -0.226 32.269 32.500 -0.008 0.000 0.712 101 K HN 0.273 nan 8.250 nan 0.000 0.441 102 D N 0.874 121.282 120.400 0.013 0.000 2.144 102 D HA -0.097 4.426 4.640 -0.194 0.000 0.200 102 D C 1.954 178.272 176.300 0.030 0.000 0.978 102 D CA 0.868 54.885 54.000 0.028 0.000 0.833 102 D CB -0.159 40.664 40.800 0.040 0.000 0.961 102 D HN 0.110 nan 8.370 nan 0.000 0.470 103 L N 0.476 121.725 121.223 0.042 0.000 2.017 103 L HA -0.137 4.086 4.340 -0.194 0.000 0.208 103 L C 2.605 179.486 176.870 0.018 0.000 1.073 103 L CA 1.180 56.046 54.840 0.044 0.000 0.745 103 L CB -0.278 41.832 42.059 0.085 0.000 0.894 103 L HN -0.047 nan 8.230 nan 0.000 0.432 104 R N -0.638 119.880 120.500 0.030 0.000 2.096 104 R HA -0.116 4.108 4.340 -0.194 0.000 0.235 104 R C 2.449 178.758 176.300 0.014 0.000 1.127 104 R CA 1.480 57.597 56.100 0.029 0.000 0.968 104 R CB -0.423 29.919 30.300 0.069 0.000 0.861 104 R HN 0.252 nan 8.270 nan 0.000 0.440 105 S N 0.814 116.524 115.700 0.017 0.000 2.419 105 S HA -0.031 4.322 4.470 -0.194 0.000 0.233 105 S C 1.213 175.805 174.600 -0.013 0.000 1.016 105 S CA 0.896 59.100 58.200 0.006 0.000 0.974 105 S CB -0.082 63.125 63.200 0.012 0.000 0.786 105 S HN 0.368 nan 8.310 nan 0.000 0.492 106 N N 0.715 119.399 118.700 -0.026 0.000 2.235 106 N HA 0.127 4.750 4.740 -0.194 0.000 0.209 106 N C -0.548 174.917 175.510 -0.075 0.000 1.122 106 N CA 0.076 53.091 53.050 -0.058 0.000 0.845 106 N CB 0.345 38.783 38.487 -0.081 0.000 1.004 106 N HN 0.320 nan 8.380 nan 0.000 0.499 107 K N 0.551 120.921 120.400 -0.049 0.000 3.069 107 K HA -0.164 4.040 4.320 -0.194 0.000 0.267 107 K C -0.526 176.036 176.600 -0.063 0.000 1.082 107 K CA 0.562 56.820 56.287 -0.047 0.000 0.782 107 K CB -1.588 30.884 32.500 -0.046 0.000 1.230 107 K HN 0.309 nan 8.250 nan 0.000 0.488 108 I N 1.828 122.360 120.570 -0.064 0.000 2.331 108 I HA 0.104 4.158 4.170 -0.194 0.000 0.292 108 I C 0.816 176.933 176.117 0.000 0.000 0.998 108 I CA -0.791 60.474 61.300 -0.059 0.000 1.267 108 I CB 0.877 38.828 38.000 -0.080 0.000 1.386 108 I HN -0.076 nan 8.210 nan 0.000 0.476 109 K N 6.769 127.177 120.400 0.014 0.000 2.355 109 K HA 0.416 4.619 4.320 -0.194 0.000 0.270 109 K C -0.471 176.168 176.600 0.064 0.000 1.003 109 K CA 0.019 56.327 56.287 0.036 0.000 0.957 109 K CB 0.959 33.487 32.500 0.046 0.000 0.939 109 K HN 0.498 nan 8.250 nan 0.000 0.482 110 I N 1.467 122.062 120.570 0.042 0.000 2.447 110 I HA 0.337 4.391 4.170 -0.194 0.000 0.287 110 I C -0.465 175.715 176.117 0.104 0.000 1.023 110 I CA -0.719 60.596 61.300 0.024 0.000 1.083 110 I CB 1.968 39.814 38.000 -0.256 0.000 1.245 110 I HN 0.508 nan 8.210 nan 0.000 0.434 111 A N 6.119 129.104 122.820 0.275 0.000 2.414 111 A HA 0.790 4.994 4.320 -0.194 0.000 0.306 111 A C -1.409 176.479 177.584 0.506 0.000 1.054 111 A CA -0.555 51.697 52.037 0.359 0.000 0.724 111 A CB 1.711 20.842 19.000 0.218 0.000 1.267 111 A HN 0.604 nan 8.150 nan 0.000 0.418 112 L N 1.969 123.443 121.223 0.417 0.000 2.276 112 L HA 0.650 4.874 4.340 -0.194 0.000 0.286 112 L C 0.526 177.429 176.870 0.056 0.000 1.061 112 L CA 0.469 55.439 54.840 0.216 0.000 0.807 112 L CB 1.407 43.401 42.059 -0.109 0.000 1.177 112 L HN 0.856 nan 8.230 nan 0.000 0.429 113 A N 3.544 126.355 122.820 -0.016 0.000 3.214 113 A HA 0.472 4.675 4.320 -0.194 0.000 0.304 113 A C -0.073 177.348 177.584 -0.272 0.000 0.969 113 A CA -0.301 51.558 52.037 -0.298 0.000 0.986 113 A CB 0.094 18.633 19.000 -0.769 0.000 1.073 113 A HN 0.588 nan 8.150 nan 0.000 0.487 114 S N 0.198 115.830 115.700 -0.114 0.000 2.541 114 S HA 0.540 4.894 4.470 -0.194 0.000 0.283 114 S C 1.242 175.805 174.600 -0.061 0.000 1.196 114 S CA 0.173 58.342 58.200 -0.051 0.000 1.062 114 S CB 1.235 64.436 63.200 0.002 0.000 1.009 114 S HN 1.111 nan 8.310 nan 0.000 0.502 115 A N 3.518 126.314 122.820 -0.040 0.000 2.209 115 A HA 0.209 4.413 4.320 -0.194 0.000 0.212 115 A C 1.185 178.765 177.584 -0.006 0.000 1.158 115 A CA 0.379 52.398 52.037 -0.030 0.000 0.742 115 A CB -0.386 18.599 19.000 -0.026 0.000 0.790 115 A HN 0.712 nan 8.150 nan 0.000 0.472 116 S N -0.396 115.314 115.700 0.018 0.000 2.489 116 S HA 0.289 4.643 4.470 -0.194 0.000 0.277 116 S C 0.848 175.487 174.600 0.065 0.000 1.230 116 S CA -0.564 57.671 58.200 0.058 0.000 1.053 116 S CB 0.644 63.927 63.200 0.139 0.000 0.955 116 S HN 0.434 nan 8.310 nan 0.000 0.488 117 K N 3.347 123.787 120.400 0.067 0.000 2.442 117 K HA 0.040 4.244 4.320 -0.194 0.000 0.198 117 K C 0.869 177.520 176.600 0.085 0.000 1.042 117 K CA 0.614 56.937 56.287 0.061 0.000 0.958 117 K CB -0.009 32.521 32.500 0.050 0.000 0.766 117 K HN 0.522 nan 8.250 nan 0.000 0.474 118 N N 0.396 119.179 118.700 0.138 0.000 2.398 118 N HA -0.011 4.613 4.740 -0.194 0.000 0.188 118 N C 1.486 177.117 175.510 0.203 0.000 1.122 118 N CA 0.298 53.461 53.050 0.189 0.000 0.866 118 N CB 0.587 39.249 38.487 0.292 0.000 0.970 118 N HN 0.254 nan 8.380 nan 0.000 0.462 119 G N 2.589 111.465 108.800 0.126 0.000 2.459 119 G HA2 -0.177 3.667 3.960 -0.194 0.000 0.217 119 G HA3 -0.177 3.667 3.960 -0.194 0.000 0.217 119 G C -0.727 174.183 174.900 0.016 0.000 1.183 119 G CA 0.562 45.699 45.100 0.061 0.000 0.776 119 G HN 0.298 nan 8.290 nan 0.000 0.552 120 P HA -0.110 nan 4.420 nan 0.000 0.215 120 P C 1.608 178.929 177.300 0.035 0.000 1.153 120 P CA 0.636 63.734 63.100 -0.004 0.000 0.853 120 P CB -0.152 31.560 31.700 0.019 0.000 0.788 121 F N 0.120 120.051 119.950 -0.031 0.000 2.126 121 F HA -0.193 4.217 4.527 -0.195 0.000 0.299 121 F C 1.975 177.752 175.800 -0.037 0.000 1.096 121 F CA 1.530 59.511 58.000 -0.031 0.000 1.255 121 F CB -0.925 38.060 39.000 -0.025 0.000 0.997 121 F HN -0.243 nan 8.300 nan 0.000 0.479 122 L N -0.318 120.891 121.223 -0.024 0.000 2.056 122 L HA -0.219 4.005 4.340 -0.194 0.000 0.207 122 L C 2.466 179.236 176.870 -0.166 0.000 1.078 122 L CA 0.982 55.751 54.840 -0.117 0.000 0.749 122 L CB -0.624 41.460 42.059 0.043 0.000 0.901 122 L HN 0.225 nan 8.230 nan 0.000 0.433 123 L N -0.767 120.371 121.223 -0.142 0.000 2.083 123 L HA -0.194 4.030 4.340 -0.194 0.000 0.209 123 L C 2.679 179.473 176.870 -0.128 0.000 1.083 123 L CA 1.062 55.817 54.840 -0.142 0.000 0.752 123 L CB -0.559 41.370 42.059 -0.217 0.000 0.899 123 L HN 0.312 nan 8.230 nan 0.000 0.433 124 E N 0.007 120.101 120.200 -0.177 0.000 2.072 124 E HA -0.158 4.075 4.350 -0.194 0.000 0.191 124 E C 2.317 178.779 176.600 -0.230 0.000 0.985 124 E CA 0.736 57.029 56.400 -0.179 0.000 0.801 124 E CB -0.146 29.444 29.700 -0.184 0.000 0.750 124 E HN 0.361 nan 8.360 nan 0.000 0.452 125 R N 0.247 120.520 120.500 -0.378 0.000 2.105 125 R HA -0.018 4.205 4.340 -0.194 0.000 0.239 125 R C 2.096 178.294 176.300 -0.171 0.000 1.135 125 R CA 0.989 56.886 56.100 -0.337 0.000 0.967 125 R CB -0.421 29.613 30.300 -0.443 0.000 0.861 125 R HN 0.289 nan 8.270 nan 0.000 0.442 126 M N 0.511 120.034 119.600 -0.128 0.000 2.495 126 M HA 0.069 4.433 4.480 -0.194 0.000 0.237 126 M C -0.414 175.882 176.300 -0.007 0.000 1.131 126 M CA -0.064 55.203 55.300 -0.054 0.000 1.032 126 M CB 0.066 32.645 32.600 -0.036 0.000 1.513 126 M HN -0.017 nan 8.290 nan 0.000 0.488 127 N N 1.052 119.742 118.700 -0.016 0.000 2.725 127 N HA -0.175 4.449 4.740 -0.194 0.000 0.251 127 N C -0.041 175.543 175.510 0.124 0.000 1.031 127 N CA 0.672 53.741 53.050 0.031 0.000 0.720 127 N CB -1.624 36.884 38.487 0.036 0.000 0.930 127 N HN 0.438 nan 8.380 nan 0.000 0.543 128 L N -1.681 119.621 121.223 0.131 0.000 2.731 128 L HA 0.112 4.335 4.340 -0.194 0.000 0.240 128 L C 1.692 178.757 176.870 0.325 0.000 1.120 128 L CA 0.217 55.239 54.840 0.303 0.000 0.913 128 L CB 0.165 42.368 42.059 0.240 0.000 1.213 128 L HN 0.106 nan 8.230 nan 0.000 0.515 129 T N 0.292 114.924 114.554 0.131 0.000 2.699 129 T HA -0.178 4.055 4.350 -0.194 0.000 0.268 129 T C 1.825 176.604 174.700 0.132 0.000 1.036 129 T CA 1.710 63.872 62.100 0.102 0.000 1.147 129 T CB -0.366 68.506 68.868 0.007 0.000 0.862 129 T HN 0.530 nan 8.240 nan 0.000 0.446 130 G N -0.624 108.167 108.800 -0.015 0.000 2.625 130 G HA2 -0.099 3.744 3.960 -0.194 0.000 0.214 130 G HA3 -0.099 3.744 3.960 -0.194 0.000 0.214 130 G C 0.934 175.670 174.900 -0.274 0.000 1.132 130 G CA 0.054 45.055 45.100 -0.165 0.000 0.782 130 G HN 0.547 nan 8.290 nan 0.000 0.538 131 Y N -0.943 119.390 120.300 0.055 0.000 2.519 131 Y HA 0.323 4.760 4.550 -0.188 0.000 0.287 131 Y C 0.416 176.163 175.900 -0.254 0.000 1.128 131 Y CA -0.471 57.565 58.100 -0.106 0.000 1.282 131 Y CB 0.173 38.516 38.460 -0.196 0.000 1.027 131 Y HN 0.018 nan 8.280 nan 0.000 0.551 132 F N 0.931 120.907 119.950 0.042 0.000 2.410 132 F HA 0.161 4.569 4.527 -0.199 0.000 0.349 132 F C 1.003 176.815 175.800 0.020 0.000 1.117 132 F CA -0.918 57.097 58.000 0.025 0.000 1.104 132 F CB 0.833 39.837 39.000 0.006 0.000 1.122 132 F HN 0.020 nan 8.300 nan 0.000 0.483 133 D N 2.188 122.660 120.400 0.120 0.000 2.277 133 D HA 0.162 4.686 4.640 -0.194 0.000 0.208 133 D C 0.467 176.840 176.300 0.122 0.000 0.962 133 D CA 0.732 54.788 54.000 0.094 0.000 0.865 133 D CB 0.440 41.275 40.800 0.059 0.000 0.939 133 D HN 0.448 nan 8.370 nan 0.000 0.510 134 A N 0.069 122.997 122.820 0.180 0.000 2.612 134 A HA 0.621 4.824 4.320 -0.194 0.000 0.293 134 A C -1.526 176.160 177.584 0.170 0.000 1.075 134 A CA -0.620 51.505 52.037 0.146 0.000 0.680 134 A CB 1.241 20.309 19.000 0.114 0.000 1.279 134 A HN 0.004 nan 8.150 nan 0.000 0.411 135 I N 1.512 122.135 120.570 0.088 0.000 2.410 135 I HA 0.515 4.569 4.170 -0.194 0.000 0.286 135 I C 0.566 176.696 176.117 0.022 0.000 1.009 135 I CA -0.593 60.727 61.300 0.033 0.000 1.111 135 I CB 1.909 39.893 38.000 -0.027 0.000 1.262 135 I HN 0.800 nan 8.210 nan 0.000 0.443 136 A N 4.703 127.528 122.820 0.009 0.000 2.396 136 A HA 0.161 4.364 4.320 -0.194 0.000 0.279 136 A C -0.142 177.429 177.584 -0.022 0.000 1.165 136 A CA -0.236 51.796 52.037 -0.008 0.000 0.824 136 A CB 0.051 19.028 19.000 -0.039 0.000 1.100 136 A HN 0.693 nan 8.150 nan 0.000 0.516 137 D N 4.450 124.846 120.400 -0.007 0.000 2.339 137 D HA 0.172 4.696 4.640 -0.194 0.000 0.256 137 D C -1.296 174.999 176.300 -0.010 0.000 1.214 137 D CA -1.807 52.190 54.000 -0.005 0.000 0.877 137 D CB 1.162 41.966 40.800 0.006 0.000 1.111 137 D HN 0.268 nan 8.370 nan 0.000 0.478 138 P HA -0.041 nan 4.420 nan 0.000 0.226 138 P C 0.732 178.033 177.300 0.001 0.000 1.153 138 P CA 0.430 63.522 63.100 -0.014 0.000 0.777 138 P CB 0.227 31.918 31.700 -0.014 0.000 0.794 139 A N 0.059 122.884 122.820 0.009 0.000 2.169 139 A HA -0.038 4.166 4.320 -0.194 0.000 0.212 139 A C 2.080 179.672 177.584 0.013 0.000 1.153 139 A CA 0.787 52.833 52.037 0.015 0.000 0.756 139 A CB -0.514 18.497 19.000 0.018 0.000 0.813 139 A HN 0.037 nan 8.150 nan 0.000 0.471 140 E N 0.074 120.280 120.200 0.011 0.000 2.340 140 E HA 0.037 4.270 4.350 -0.194 0.000 0.194 140 E C 0.861 177.469 176.600 0.013 0.000 0.996 140 E CA 0.626 57.034 56.400 0.013 0.000 0.869 140 E CB -0.021 29.688 29.700 0.015 0.000 0.835 140 E HN 0.535 nan 8.360 nan 0.000 0.493 141 V N -0.894 119.025 119.914 0.008 0.000 2.811 141 V HA 0.322 4.325 4.120 -0.194 0.000 0.302 141 V C 1.147 177.248 176.094 0.012 0.000 1.063 141 V CA 0.320 62.626 62.300 0.009 0.000 1.088 141 V CB 1.399 33.222 31.823 0.000 0.000 0.982 141 V HN 0.027 nan 8.190 nan 0.000 0.485 142 A N 2.885 125.714 122.820 0.015 0.000 2.123 142 A HA 0.711 4.915 4.320 -0.194 0.000 0.214 142 A C 1.196 178.788 177.584 0.013 0.000 1.152 142 A CA 0.792 52.838 52.037 0.014 0.000 0.728 142 A CB -0.317 18.693 19.000 0.016 0.000 0.814 142 A HN 1.978 nan 8.150 nan 0.000 0.464 143 A N 0.018 122.846 122.820 0.014 0.000 2.427 143 A HA 0.610 4.813 4.320 -0.194 0.000 0.298 143 A C 0.040 177.634 177.584 0.015 0.000 1.036 143 A CA 0.102 52.148 52.037 0.015 0.000 0.701 143 A CB 0.811 19.821 19.000 0.017 0.000 1.250 143 A HN 0.741 nan 8.150 nan 0.000 0.412 144 S N 1.874 117.582 115.700 0.014 0.000 2.693 144 S HA 0.556 4.910 4.470 -0.194 0.000 0.276 144 S C -0.026 174.588 174.600 0.023 0.000 1.192 144 S CA -0.708 57.500 58.200 0.013 0.000 0.994 144 S CB 0.458 63.664 63.200 0.010 0.000 1.012 144 S HN 0.647 nan 8.310 nan 0.000 0.550 145 K N 1.908 122.326 120.400 0.030 0.000 2.524 145 K HA 0.095 4.298 4.320 -0.194 0.000 0.279 145 K C -1.631 174.985 176.600 0.026 0.000 0.993 145 K CA -0.867 55.453 56.287 0.054 0.000 1.030 145 K CB 0.066 32.611 32.500 0.074 0.000 0.891 145 K HN 0.527 nan 8.250 nan 0.000 0.488 146 P HA 0.001 nan 4.420 nan 0.000 0.249 146 P C -0.296 177.032 177.300 0.047 0.000 1.229 146 P CA 0.161 63.284 63.100 0.038 0.000 0.788 146 P CB 0.298 32.005 31.700 0.012 0.000 1.072 147 A N 2.711 125.557 122.820 0.043 0.000 2.483 147 A HA 0.226 4.430 4.320 -0.194 0.000 0.238 147 A C -1.065 176.568 177.584 0.082 0.000 1.070 147 A CA -0.848 51.217 52.037 0.046 0.000 0.770 147 A CB -0.356 18.664 19.000 0.033 0.000 1.008 147 A HN 0.066 nan 8.150 nan 0.000 0.497 148 P HA -0.018 nan 4.420 nan 0.000 0.241 148 P C 0.051 177.426 177.300 0.125 0.000 1.191 148 P CA 0.642 63.817 63.100 0.125 0.000 0.771 148 P CB 0.109 31.849 31.700 0.067 0.000 0.929 149 D N 0.603 121.043 120.400 0.067 0.000 2.133 149 D HA -0.200 4.323 4.640 -0.194 0.000 0.192 149 D C 1.791 178.095 176.300 0.007 0.000 1.001 149 D CA 1.028 55.046 54.000 0.031 0.000 0.844 149 D CB -0.977 39.836 40.800 0.021 0.000 0.944 149 D HN 0.139 nan 8.370 nan 0.000 0.447 150 I N -0.569 119.991 120.570 -0.017 0.000 2.315 150 I HA -0.185 3.869 4.170 -0.194 0.000 0.248 150 I C 1.675 177.675 176.117 -0.196 0.000 1.117 150 I CA 1.108 62.332 61.300 -0.127 0.000 1.404 150 I CB -0.154 37.721 38.000 -0.209 0.000 1.071 150 I HN -0.074 nan 8.210 nan 0.000 0.419 151 F N 0.070 120.011 119.950 -0.014 0.000 2.206 151 F HA -0.100 4.308 4.527 -0.198 0.000 0.298 151 F C 2.296 178.055 175.800 -0.068 0.000 1.090 151 F CA 1.372 59.360 58.000 -0.021 0.000 1.323 151 F CB -0.483 38.507 39.000 -0.018 0.000 1.028 151 F HN -0.025 nan 8.300 nan 0.000 0.492 152 I N -0.125 120.476 120.570 0.051 0.000 2.226 152 I HA -0.320 3.734 4.170 -0.194 0.000 0.245 152 I C 2.642 178.593 176.117 -0.277 0.000 1.100 152 I CA 1.239 62.433 61.300 -0.178 0.000 1.374 152 I CB -0.756 37.139 38.000 -0.175 0.000 1.057 152 I HN 0.102 nan 8.210 nan 0.000 0.413 153 A N 0.721 123.475 122.820 -0.109 0.000 1.902 153 A HA -0.139 4.064 4.320 -0.194 0.000 0.217 153 A C 2.552 180.142 177.584 0.009 0.000 1.181 153 A CA 1.802 53.820 52.037 -0.032 0.000 0.623 153 A CB -0.823 18.172 19.000 -0.008 0.000 0.818 153 A HN 0.428 nan 8.150 nan 0.000 0.443 154 A N -0.062 122.755 122.820 -0.005 0.000 1.877 154 A HA 0.146 4.349 4.320 -0.194 0.000 0.216 154 A C 2.526 180.160 177.584 0.084 0.000 1.186 154 A CA 2.180 54.243 52.037 0.042 0.000 0.620 154 A CB -1.075 17.941 19.000 0.027 0.000 0.822 154 A HN 1.054 nan 8.150 nan 0.000 0.443 155 A N -0.748 122.114 122.820 0.069 0.000 1.877 155 A HA -0.210 3.994 4.320 -0.194 0.000 0.216 155 A C 1.953 179.645 177.584 0.180 0.000 1.186 155 A CA 1.707 53.806 52.037 0.103 0.000 0.620 155 A CB -1.097 17.946 19.000 0.072 0.000 0.822 155 A HN 0.767 nan 8.150 nan 0.000 0.443 156 H N -0.948 118.163 119.070 0.067 0.000 2.421 156 H HA 0.010 4.450 4.556 -0.193 0.000 0.298 156 H C 2.403 177.760 175.328 0.048 0.000 1.087 156 H CA 0.508 56.587 56.048 0.053 0.000 1.330 156 H CB 0.038 29.828 29.762 0.047 0.000 1.388 156 H HN 0.576 nan 8.280 nan 0.000 0.526 157 A N 0.973 123.895 122.820 0.171 0.000 2.067 157 A HA -0.096 4.108 4.320 -0.194 0.000 0.219 157 A C 2.179 179.821 177.584 0.097 0.000 1.158 157 A CA 1.510 53.614 52.037 0.112 0.000 0.661 157 A CB -0.396 18.660 19.000 0.093 0.000 0.801 157 A HN 0.336 nan 8.150 nan 0.000 0.452 158 V N -4.413 115.564 119.914 0.106 0.000 3.376 158 V HA 0.570 4.573 4.120 -0.194 0.000 0.313 158 V C 1.078 177.218 176.094 0.076 0.000 1.393 158 V CA 0.377 62.728 62.300 0.085 0.000 1.125 158 V CB -0.829 31.047 31.823 0.088 0.000 1.037 158 V HN 1.388 nan 8.190 nan 0.000 0.440 159 G N 0.179 109.030 108.800 0.086 0.000 2.198 159 G HA2 -0.172 3.672 3.960 -0.194 0.000 0.257 159 G HA3 -0.172 3.672 3.960 -0.194 0.000 0.257 159 G C -0.132 174.812 174.900 0.072 0.000 1.042 159 G CA 0.260 45.398 45.100 0.063 0.000 0.791 159 G HN 0.972 nan 8.290 nan 0.000 0.502 160 V N -0.257 119.726 119.914 0.116 0.000 2.823 160 V HA 0.864 4.868 4.120 -0.194 0.000 0.312 160 V C 0.693 176.895 176.094 0.180 0.000 1.072 160 V CA -0.589 61.780 62.300 0.115 0.000 0.937 160 V CB 1.909 33.787 31.823 0.092 0.000 1.013 160 V HN 1.200 nan 8.190 nan 0.000 0.430 161 A N 4.780 127.694 122.820 0.156 0.000 2.388 161 A HA 0.568 4.772 4.320 -0.194 0.000 0.257 161 A C -1.574 176.101 177.584 0.152 0.000 1.095 161 A CA -1.086 51.062 52.037 0.184 0.000 0.791 161 A CB 0.192 19.278 19.000 0.143 0.000 1.029 161 A HN 0.700 nan 8.150 nan 0.000 0.489 162 P HA -0.191 nan 4.420 nan 0.000 0.216 162 P C 1.570 178.940 177.300 0.116 0.000 1.150 162 P CA 2.142 65.295 63.100 0.090 0.000 0.843 162 P CB 0.011 31.737 31.700 0.044 0.000 0.787 163 S N -0.902 114.873 115.700 0.126 0.000 2.507 163 S HA -0.098 4.256 4.470 -0.194 0.000 0.235 163 S C 1.241 176.009 174.600 0.280 0.000 0.988 163 S CA 0.741 59.032 58.200 0.152 0.000 0.944 163 S CB -0.975 62.288 63.200 0.106 0.000 0.762 163 S HN 0.314 nan 8.310 nan 0.000 0.526 164 E N 1.013 121.363 120.200 0.251 0.000 2.451 164 E HA 0.292 4.526 4.350 -0.194 0.000 0.194 164 E C -0.531 176.156 176.600 0.144 0.000 1.027 164 E CA -0.250 56.313 56.400 0.272 0.000 0.914 164 E CB 0.554 30.347 29.700 0.154 0.000 1.054 164 E HN 0.326 nan 8.360 nan 0.000 0.461 165 S N 0.598 116.405 115.700 0.179 0.000 2.568 165 S HA 0.516 4.870 4.470 -0.194 0.000 0.293 165 S C -0.314 174.310 174.600 0.039 0.000 1.089 165 S CA -0.668 57.567 58.200 0.058 0.000 0.945 165 S CB 1.685 64.930 63.200 0.075 0.000 1.077 165 S HN 0.081 nan 8.310 nan 0.000 0.485 166 I N 1.610 122.091 120.570 -0.148 0.000 2.412 166 I HA 0.552 4.606 4.170 -0.194 0.000 0.296 166 I C 0.592 176.588 176.117 -0.202 0.000 0.987 166 I CA -0.489 60.682 61.300 -0.214 0.000 1.180 166 I CB 1.668 39.363 38.000 -0.508 0.000 1.340 166 I HN 0.714 nan 8.210 nan 0.000 0.455 167 G N 6.705 115.388 108.800 -0.196 0.000 2.415 167 G HA2 0.699 4.543 3.960 -0.194 0.000 0.327 167 G HA3 0.699 4.543 3.960 -0.194 0.000 0.327 167 G C -0.950 173.819 174.900 -0.218 0.000 1.182 167 G CA -0.520 44.464 45.100 -0.193 0.000 0.924 167 G HN 0.421 nan 8.290 nan 0.000 0.470 168 L N 2.070 123.168 121.223 -0.208 0.000 2.313 168 L HA 0.629 4.853 4.340 -0.194 0.000 0.283 168 L C -0.334 176.561 176.870 0.041 0.000 1.013 168 L CA -0.729 53.984 54.840 -0.211 0.000 0.816 168 L CB 1.781 43.475 42.059 -0.608 0.000 1.236 168 L HN 0.332 nan 8.230 nan 0.000 0.419 169 E N 2.025 122.294 120.200 0.116 0.000 2.390 169 E HA 0.157 4.391 4.350 -0.194 0.000 0.277 169 E C -0.918 175.777 176.600 0.159 0.000 0.939 169 E CA -0.300 56.193 56.400 0.155 0.000 0.769 169 E CB 2.786 32.546 29.700 0.099 0.000 1.251 169 E HN 0.702 nan 8.360 nan 0.000 0.450 170 D N -0.580 119.910 120.400 0.151 0.000 2.433 170 D HA 0.013 4.537 4.640 -0.194 0.000 0.211 170 D C 0.140 176.480 176.300 0.067 0.000 1.114 170 D CA -0.063 54.006 54.000 0.115 0.000 0.837 170 D CB 0.408 41.293 40.800 0.143 0.000 0.984 170 D HN 0.167 nan 8.370 nan 0.000 0.505 171 S N -1.019 114.718 115.700 0.061 0.000 2.568 171 S HA 0.310 4.664 4.470 -0.194 0.000 0.293 171 S C 0.863 175.469 174.600 0.009 0.000 1.089 171 S CA -0.658 57.559 58.200 0.029 0.000 0.945 171 S CB 2.669 65.891 63.200 0.036 0.000 1.077 171 S HN -0.099 nan 8.310 nan 0.000 0.485 172 Q N 1.260 121.050 119.800 -0.016 0.000 2.061 172 Q HA -0.098 4.126 4.340 -0.194 0.000 0.204 172 Q C 2.430 178.420 176.000 -0.018 0.000 0.984 172 Q CA 1.864 57.651 55.803 -0.026 0.000 0.846 172 Q CB -0.573 28.138 28.738 -0.045 0.000 0.902 172 Q HN 0.941 nan 8.270 nan 0.000 0.421 173 A N 0.796 123.608 122.820 -0.013 0.000 1.902 173 A HA -0.111 4.093 4.320 -0.194 0.000 0.217 173 A C 2.277 179.885 177.584 0.041 0.000 1.181 173 A CA 1.664 53.703 52.037 0.002 0.000 0.623 173 A CB -1.113 17.884 19.000 -0.005 0.000 0.818 173 A HN 0.489 nan 8.150 nan 0.000 0.443 174 G N -0.257 108.584 108.800 0.069 0.000 2.403 174 G HA2 -0.097 3.746 3.960 -0.194 0.000 0.216 174 G HA3 -0.097 3.746 3.960 -0.194 0.000 0.216 174 G C 1.510 176.416 174.900 0.010 0.000 1.154 174 G CA 0.936 46.122 45.100 0.142 0.000 0.784 174 G HN 0.463 nan 8.290 nan 0.000 0.538 175 I N 0.200 120.756 120.570 -0.024 0.000 2.226 175 I HA -0.216 3.837 4.170 -0.194 0.000 0.245 175 I C 2.835 178.895 176.117 -0.095 0.000 1.100 175 I CA 1.434 62.685 61.300 -0.081 0.000 1.374 175 I CB -0.133 37.838 38.000 -0.049 0.000 1.057 175 I HN 0.187 nan 8.210 nan 0.000 0.413 176 Q N 1.164 120.933 119.800 -0.052 0.000 2.084 176 Q HA -0.174 4.049 4.340 -0.194 0.000 0.202 176 Q C 2.160 178.132 176.000 -0.046 0.000 0.978 176 Q CA 2.221 57.997 55.803 -0.044 0.000 0.844 176 Q CB -0.313 28.411 28.738 -0.022 0.000 0.898 176 Q HN 0.502 nan 8.270 nan 0.000 0.426 177 A N 0.068 122.878 122.820 -0.017 0.000 1.902 177 A HA -0.160 4.043 4.320 -0.194 0.000 0.217 177 A C 2.120 179.628 177.584 -0.127 0.000 1.181 177 A CA 1.573 53.631 52.037 0.035 0.000 0.623 177 A CB -0.757 18.392 19.000 0.248 0.000 0.818 177 A HN 0.476 nan 8.150 nan 0.000 0.443 178 I N -0.557 119.760 120.570 -0.423 0.000 2.179 178 I HA -0.283 3.771 4.170 -0.194 0.000 0.242 178 I C 2.496 178.459 176.117 -0.257 0.000 1.088 178 I CA 1.647 62.596 61.300 -0.585 0.000 1.357 178 I CB -0.313 37.281 38.000 -0.677 0.000 1.051 178 I HN 0.279 nan 8.210 nan 0.000 0.409 179 K N 0.541 120.836 120.400 -0.175 0.000 2.044 179 K HA -0.220 3.984 4.320 -0.194 0.000 0.210 179 K C 1.558 178.114 176.600 -0.072 0.000 1.049 179 K CA 1.772 57.996 56.287 -0.105 0.000 0.927 179 K CB -0.224 32.228 32.500 -0.080 0.000 0.713 179 K HN 0.277 nan 8.250 nan 0.000 0.443 180 D N -0.185 120.181 120.400 -0.056 0.000 2.347 180 D HA -0.064 4.459 4.640 -0.194 0.000 0.215 180 D C 1.835 178.127 176.300 -0.013 0.000 0.976 180 D CA 0.841 54.826 54.000 -0.025 0.000 0.884 180 D CB 0.109 40.904 40.800 -0.009 0.000 0.915 180 D HN 0.203 nan 8.370 nan 0.000 0.526 181 S N -0.935 114.751 115.700 -0.023 0.000 2.446 181 S HA 0.142 4.496 4.470 -0.194 0.000 0.225 181 S C 1.854 176.453 174.600 -0.002 0.000 1.016 181 S CA 1.067 59.267 58.200 -0.000 0.000 0.943 181 S CB 0.359 63.572 63.200 0.021 0.000 0.786 181 S HN 0.264 nan 8.310 nan 0.000 0.508 182 G N 0.723 109.511 108.800 -0.019 0.000 2.213 182 G HA2 -0.052 3.791 3.960 -0.194 0.000 0.226 182 G HA3 -0.052 3.791 3.960 -0.194 0.000 0.226 182 G C 0.304 175.206 174.900 0.003 0.000 0.992 182 G CA 0.003 45.100 45.100 -0.004 0.000 0.632 182 G HN 1.211 nan 8.290 nan 0.000 0.511 183 A N -0.228 122.584 122.820 -0.014 0.000 2.296 183 A HA 0.755 4.958 4.320 -0.194 0.000 0.264 183 A C 0.183 177.747 177.584 -0.034 0.000 1.097 183 A CA 0.194 52.233 52.037 0.004 0.000 0.811 183 A CB 0.741 19.719 19.000 -0.035 0.000 1.072 183 A HN 1.392 nan 8.150 nan 0.000 0.495 184 L N 2.367 123.599 121.223 0.016 0.000 2.257 184 L HA 0.473 4.696 4.340 -0.194 0.000 0.290 184 L C -2.163 174.657 176.870 -0.084 0.000 1.044 184 L CA -1.844 52.981 54.840 -0.024 0.000 0.810 184 L CB 1.189 43.280 42.059 0.053 0.000 1.193 184 L HN 0.423 nan 8.230 nan 0.000 0.425 185 P HA 0.304 nan 4.420 nan 0.000 0.285 185 P C -1.047 176.217 177.300 -0.061 0.000 1.259 185 P CA -0.113 62.915 63.100 -0.120 0.000 0.794 185 P CB 1.195 32.821 31.700 -0.124 0.000 0.940 186 I N 2.182 122.735 120.570 -0.028 0.000 2.439 186 I HA 0.375 4.429 4.170 -0.194 0.000 0.283 186 I C 0.850 177.071 176.117 0.173 0.000 1.023 186 I CA -0.656 60.700 61.300 0.093 0.000 1.100 186 I CB 1.957 40.066 38.000 0.181 0.000 1.238 186 I HN 0.324 nan 8.210 nan 0.000 0.445 187 G N 4.434 113.307 108.800 0.121 0.000 2.448 187 G HA2 0.502 4.345 3.960 -0.194 0.000 0.285 187 G HA3 0.502 4.345 3.960 -0.194 0.000 0.285 187 G C -1.011 173.941 174.900 0.087 0.000 1.176 187 G CA -0.401 44.762 45.100 0.106 0.000 0.852 187 G HN 0.365 nan 8.290 nan 0.000 0.530 188 V N 1.544 121.501 119.914 0.072 0.000 2.444 188 V HA 0.896 4.899 4.120 -0.194 0.000 0.294 188 V C 0.410 176.477 176.094 -0.045 0.000 1.022 188 V CA 1.067 63.329 62.300 -0.063 0.000 0.850 188 V CB 0.891 32.647 31.823 -0.111 0.000 0.992 188 V HN 1.860 nan 8.190 nan 0.000 0.426 189 G N 6.743 115.489 108.800 -0.091 0.000 2.334 189 G HA2 0.140 3.984 3.960 -0.194 0.000 0.249 189 G HA3 0.140 3.984 3.960 -0.194 0.000 0.249 189 G C -1.251 173.601 174.900 -0.081 0.000 1.327 189 G CA -0.903 44.155 45.100 -0.070 0.000 0.979 189 G HN 0.779 nan 8.290 nan 0.000 0.471 190 R N 1.192 121.654 120.500 -0.063 0.000 2.407 190 R HA 0.433 4.657 4.340 -0.194 0.000 0.303 190 R C -1.624 174.645 176.300 -0.051 0.000 0.981 190 R CA -1.489 54.574 56.100 -0.061 0.000 0.905 190 R CB 2.309 32.577 30.300 -0.053 0.000 1.099 190 R HN 0.311 nan 8.270 nan 0.000 0.459 191 P HA -0.129 nan 4.420 nan 0.000 0.220 191 P C 0.249 177.528 177.300 -0.036 0.000 1.148 191 P CA 1.131 64.206 63.100 -0.041 0.000 0.803 191 P CB 0.418 32.094 31.700 -0.041 0.000 0.782 192 E N 0.149 120.327 120.200 -0.036 0.000 2.171 192 E HA -0.173 4.061 4.350 -0.194 0.000 0.197 192 E C 1.663 178.244 176.600 -0.033 0.000 0.997 192 E CA 1.442 57.823 56.400 -0.032 0.000 0.810 192 E CB -0.560 29.121 29.700 -0.031 0.000 0.738 192 E HN 0.354 nan 8.360 nan 0.000 0.467 193 D N -0.975 119.403 120.400 -0.037 0.000 2.262 193 D HA 0.058 4.582 4.640 -0.194 0.000 0.212 193 D C 1.650 177.928 176.300 -0.037 0.000 0.964 193 D CA 0.605 54.581 54.000 -0.040 0.000 0.875 193 D CB 0.251 41.024 40.800 -0.044 0.000 0.996 193 D HN 0.183 nan 8.370 nan 0.000 0.497 194 L N -0.375 120.828 121.223 -0.034 0.000 2.638 194 L HA 0.345 4.568 4.340 -0.194 0.000 0.232 194 L C 0.862 177.715 176.870 -0.029 0.000 1.099 194 L CA 0.018 54.841 54.840 -0.029 0.000 0.883 194 L CB 0.576 42.621 42.059 -0.023 0.000 1.136 194 L HN 0.022 nan 8.230 nan 0.000 0.492 195 G N 1.370 110.152 108.800 -0.030 0.000 2.570 195 G HA2 -0.162 3.682 3.960 -0.194 0.000 0.686 195 G HA3 -0.162 3.682 3.960 -0.194 0.000 0.686 195 G C -0.598 174.285 174.900 -0.028 0.000 1.257 195 G CA -0.141 44.942 45.100 -0.028 0.000 0.846 195 G HN 0.242 nan 8.290 nan 0.000 0.627 196 D N -0.824 119.560 120.400 -0.026 0.000 2.368 196 D HA 0.122 4.646 4.640 -0.194 0.000 0.218 196 D C 0.992 177.278 176.300 -0.024 0.000 1.112 196 D CA 0.911 54.896 54.000 -0.025 0.000 0.834 196 D CB 0.248 41.034 40.800 -0.023 0.000 0.953 196 D HN 0.550 nan 8.370 nan 0.000 0.505 197 D N 0.701 121.086 120.400 -0.026 0.000 2.431 197 D HA 0.081 4.605 4.640 -0.194 0.000 0.213 197 D C 0.892 177.173 176.300 -0.032 0.000 1.130 197 D CA -0.350 53.633 54.000 -0.029 0.000 0.834 197 D CB 0.206 40.988 40.800 -0.030 0.000 0.985 197 D HN 0.500 nan 8.370 nan 0.000 0.504 198 I N -3.149 117.404 120.570 -0.028 0.000 3.145 198 I HA 0.541 4.594 4.170 -0.194 0.000 0.313 198 I C -0.544 175.567 176.117 -0.010 0.000 1.122 198 I CA -1.489 59.795 61.300 -0.027 0.000 0.987 198 I CB 2.193 40.174 38.000 -0.032 0.000 1.236 198 I HN -0.392 nan 8.210 nan 0.000 0.453 199 V N 4.172 124.087 119.914 0.002 0.000 2.572 199 V HA 0.255 4.258 4.120 -0.194 0.000 0.291 199 V C 0.203 176.330 176.094 0.055 0.000 1.039 199 V CA 0.197 62.523 62.300 0.043 0.000 1.055 199 V CB 0.438 32.301 31.823 0.066 0.000 0.969 199 V HN 0.350 nan 8.190 nan 0.000 0.482 200 I N 5.730 126.321 120.570 0.035 0.000 2.582 200 I HA 0.540 4.594 4.170 -0.194 0.000 0.292 200 I C -0.213 175.850 176.117 -0.090 0.000 1.066 200 I CA -0.568 60.724 61.300 -0.013 0.000 1.053 200 I CB 2.036 40.011 38.000 -0.041 0.000 1.241 200 I HN 0.473 nan 8.210 nan 0.000 0.421 201 V N 3.897 123.703 119.914 -0.180 0.000 2.815 201 V HA 0.640 4.643 4.120 -0.194 0.000 0.314 201 V C -2.220 173.638 176.094 -0.394 0.000 1.064 201 V CA -1.530 60.521 62.300 -0.414 0.000 0.952 201 V CB 1.915 33.416 31.823 -0.536 0.000 1.020 201 V HN 0.569 nan 8.190 nan 0.000 0.439 202 P HA 0.132 nan 4.420 nan 0.000 0.230 202 P C -0.254 176.905 177.300 -0.234 0.000 1.168 202 P CA 1.042 63.969 63.100 -0.288 0.000 0.793 202 P CB 0.046 31.594 31.700 -0.254 0.000 0.851 203 D N -3.479 116.773 120.400 -0.246 0.000 2.639 203 D HA 0.123 4.647 4.640 -0.194 0.000 0.271 203 D C 0.621 176.758 176.300 -0.271 0.000 1.254 203 D CA -0.589 53.271 54.000 -0.234 0.000 0.810 203 D CB 0.010 40.711 40.800 -0.165 0.000 1.351 203 D HN -0.277 nan 8.370 nan 0.000 0.427 204 T N -2.394 111.985 114.554 -0.293 0.000 3.072 204 T HA -0.094 4.140 4.350 -0.194 0.000 0.266 204 T C 1.735 176.397 174.700 -0.063 0.000 1.127 204 T CA 1.065 63.040 62.100 -0.208 0.000 1.107 204 T CB -0.645 68.238 68.868 0.025 0.000 0.910 204 T HN 0.487 nan 8.240 nan 0.000 0.513 205 S N 1.264 116.915 115.700 -0.082 0.000 2.442 205 S HA -0.211 4.142 4.470 -0.194 0.000 0.236 205 S C 1.834 176.350 174.600 -0.140 0.000 1.007 205 S CA 0.658 58.807 58.200 -0.085 0.000 0.965 205 S CB -0.993 62.128 63.200 -0.131 0.000 0.773 205 S HN 0.719 nan 8.310 nan 0.000 0.504 206 H N -0.340 118.604 119.070 -0.211 0.000 2.524 206 H HA 0.078 4.504 4.556 -0.217 0.000 0.282 206 H C -0.155 175.117 175.328 -0.093 0.000 1.016 206 H CA 0.598 56.473 56.048 -0.288 0.000 1.270 206 H CB -0.161 29.307 29.762 -0.490 0.000 1.394 206 H HN 0.589 nan 8.280 nan 0.000 0.568 207 Y N 2.872 123.235 120.300 0.105 0.000 2.530 207 Y HA 0.021 4.467 4.550 -0.173 0.000 0.340 207 Y C 0.775 176.757 175.900 0.138 0.000 1.247 207 Y CA -0.729 57.465 58.100 0.157 0.000 1.727 207 Y CB -0.118 38.424 38.460 0.136 0.000 1.613 207 Y HN 0.025 nan 8.280 nan 0.000 0.464 208 T N -1.615 113.126 114.554 0.313 0.000 2.918 208 T HA 0.190 4.424 4.350 -0.194 0.000 0.286 208 T C 0.740 175.579 174.700 0.231 0.000 1.026 208 T CA -1.033 61.197 62.100 0.217 0.000 1.031 208 T CB 1.870 70.832 68.868 0.158 0.000 1.046 208 T HN 0.415 nan 8.240 nan 0.000 0.479 209 L N 1.368 122.695 121.223 0.174 0.000 2.043 209 L HA -0.111 4.112 4.340 -0.194 0.000 0.212 209 L C 2.526 179.508 176.870 0.186 0.000 1.075 209 L CA 1.973 56.920 54.840 0.178 0.000 0.752 209 L CB -1.016 41.118 42.059 0.126 0.000 0.891 209 L HN 0.829 nan 8.230 nan 0.000 0.432 210 E N -0.750 119.550 120.200 0.166 0.000 2.085 210 E HA -0.313 3.921 4.350 -0.194 0.000 0.194 210 E C 2.251 178.980 176.600 0.216 0.000 0.994 210 E CA 1.807 58.304 56.400 0.162 0.000 0.801 210 E CB -1.246 28.533 29.700 0.132 0.000 0.743 210 E HN 0.569 nan 8.360 nan 0.000 0.453 211 F N 1.499 121.513 119.950 0.107 0.000 2.146 211 F HA -0.064 4.354 4.527 -0.182 0.000 0.298 211 F C 2.080 177.953 175.800 0.122 0.000 1.096 211 F CA 0.634 58.702 58.000 0.114 0.000 1.275 211 F CB -0.198 38.878 39.000 0.126 0.000 1.008 211 F HN -0.106 nan 8.300 nan 0.000 0.480 212 L N 0.817 122.068 121.223 0.047 0.000 2.042 212 L HA -0.248 3.976 4.340 -0.194 0.000 0.210 212 L C 2.365 179.252 176.870 0.027 0.000 1.076 212 L CA 1.836 56.607 54.840 -0.115 0.000 0.749 212 L CB -1.033 40.944 42.059 -0.137 0.000 0.893 212 L HN 0.069 nan 8.230 nan 0.000 0.432 213 K N -0.810 119.715 120.400 0.207 0.000 2.026 213 K HA -0.231 3.973 4.320 -0.194 0.000 0.208 213 K C 2.077 178.762 176.600 0.141 0.000 1.048 213 K CA 1.492 57.932 56.287 0.255 0.000 0.929 213 K CB -0.211 32.393 32.500 0.173 0.000 0.713 213 K HN 0.363 nan 8.250 nan 0.000 0.439 214 E N 0.849 121.069 120.200 0.034 0.000 2.070 214 E HA -0.212 4.021 4.350 -0.194 0.000 0.197 214 E C 1.921 178.464 176.600 -0.095 0.000 1.004 214 E CA 1.466 57.857 56.400 -0.015 0.000 0.805 214 E CB 0.125 29.832 29.700 0.013 0.000 0.744 214 E HN 0.046 nan 8.360 nan 0.000 0.451 215 V N 0.761 120.515 119.914 -0.268 0.000 2.307 215 V HA -0.225 3.779 4.120 -0.194 0.000 0.245 215 V C 2.078 178.144 176.094 -0.045 0.000 1.045 215 V CA 1.810 63.963 62.300 -0.246 0.000 1.024 215 V CB -0.797 30.769 31.823 -0.428 0.000 0.651 215 V HN 0.548 nan 8.190 nan 0.000 0.449 216 W N 0.150 121.372 121.300 -0.129 0.000 2.338 216 W HA -0.226 4.316 4.660 -0.197 0.000 0.304 216 W C 2.286 178.801 176.519 -0.007 0.000 1.212 216 W CA 1.991 59.319 57.345 -0.029 0.000 1.264 216 W CB -0.159 29.384 29.460 0.138 0.000 1.142 216 W HN 0.296 nan 8.180 nan 0.000 0.512 217 L N 1.461 122.779 121.223 0.159 0.000 2.093 217 L HA -0.072 4.151 4.340 -0.194 0.000 0.208 217 L C 1.645 178.497 176.870 -0.030 0.000 1.085 217 L CA 1.542 56.420 54.840 0.063 0.000 0.755 217 L CB -0.908 41.206 42.059 0.091 0.000 0.904 217 L HN -0.076 nan 8.230 nan 0.000 0.435 218 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 218 Q HA 0.000 4.224 4.340 -0.194 0.000 0.214 218 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 218 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 218 Q HN 0.000 nan 8.270 nan 0.000 0.481