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 3cle_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSQKF MSTSVGDRVS IScKASQNVG NIIAWYQQKP GQSPKALIYL DATA SEQUENCE ASYRYSGVPD RFTGSGSGTD FTLTISNVQS EDLAEYFcQQ YSSFPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.029 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.820 40.800 0.034 0.000 0.688 2 I N 1.317 121.903 120.570 0.028 0.000 2.337 2 I HA 0.238 4.408 4.170 0.000 0.000 0.291 2 I C 0.015 176.148 176.117 0.028 0.000 1.046 2 I CA -0.680 60.635 61.300 0.024 0.000 1.324 2 I CB 0.873 38.880 38.000 0.013 0.000 1.409 2 I HN 0.022 nan 8.210 nan 0.000 0.494 3 V N 7.564 127.499 119.914 0.036 0.000 2.461 3 V HA 0.265 4.385 4.120 0.000 0.000 0.275 3 V C 0.425 176.549 176.094 0.050 0.000 1.047 3 V CA -0.439 61.887 62.300 0.043 0.000 0.955 3 V CB 1.153 33.002 31.823 0.044 0.000 0.988 3 V HN 0.562 nan 8.190 nan 0.000 0.471 4 M N 3.993 123.625 119.600 0.053 0.000 2.129 4 M HA 0.401 4.881 4.480 0.000 0.000 0.348 4 M C -0.113 176.233 176.300 0.078 0.000 1.116 4 M CA -0.115 55.219 55.300 0.057 0.000 1.022 4 M CB 0.996 33.612 32.600 0.028 0.000 1.599 4 M HN 0.560 nan 8.290 nan 0.000 0.449 5 T N 3.658 118.264 114.554 0.087 0.000 2.770 5 T HA 0.444 4.794 4.350 0.000 0.000 0.283 5 T C -0.058 174.709 174.700 0.111 0.000 0.988 5 T CA -0.527 61.628 62.100 0.092 0.000 0.957 5 T CB 1.179 70.094 68.868 0.079 0.000 0.930 5 T HN 0.490 nan 8.240 nan 0.000 0.443 6 Q N 1.879 121.747 119.800 0.112 0.000 2.571 6 Q HA 0.295 4.635 4.340 0.000 0.000 0.243 6 Q C 0.910 176.970 176.000 0.100 0.000 1.055 6 Q CA -0.320 55.562 55.803 0.132 0.000 0.815 6 Q CB 0.934 29.758 28.738 0.144 0.000 1.151 6 Q HN 0.620 nan 8.270 nan 0.000 0.519 7 S N 1.421 117.178 115.700 0.095 0.000 2.420 7 S HA -0.142 4.328 4.470 0.000 0.000 0.237 7 S C 0.390 175.034 174.600 0.073 0.000 1.023 7 S CA 1.329 59.574 58.200 0.076 0.000 0.991 7 S CB 0.146 63.388 63.200 0.069 0.000 0.792 7 S HN 0.529 nan 8.310 nan 0.000 0.488 8 Q N 0.677 120.524 119.800 0.079 0.000 2.372 8 Q HA 0.247 4.587 4.340 0.000 0.000 0.259 8 Q C 0.433 176.461 176.000 0.047 0.000 0.993 8 Q CA -0.477 55.373 55.803 0.079 0.000 0.854 8 Q CB 1.363 30.153 28.738 0.086 0.000 1.231 8 Q HN -0.016 nan 8.270 nan 0.000 0.462 9 K N 1.810 122.236 120.400 0.042 0.000 2.097 9 K HA 0.028 4.348 4.320 0.000 0.000 0.205 9 K C -0.049 176.331 176.600 -0.367 0.000 1.050 9 K CA 1.217 57.426 56.287 -0.131 0.000 0.938 9 K CB 0.302 32.780 32.500 -0.037 0.000 0.718 9 K HN 0.353 nan 8.250 nan 0.000 0.442 10 F N -0.622 119.339 119.950 0.017 0.000 2.577 10 F HA 0.482 5.010 4.527 0.000 0.000 0.318 10 F C 0.029 175.855 175.800 0.043 0.000 1.065 10 F CA -0.831 57.186 58.000 0.028 0.000 0.929 10 F CB 1.626 40.629 39.000 0.004 0.000 1.237 10 F HN -0.306 nan 8.300 nan 0.000 0.468 11 M N 1.352 121.103 119.600 0.251 0.000 2.378 11 M HA 0.374 4.854 4.480 0.000 0.000 0.289 11 M C -1.236 175.171 176.300 0.178 0.000 1.136 11 M CA -0.490 54.912 55.300 0.170 0.000 0.917 11 M CB 2.625 35.293 32.600 0.113 0.000 1.669 11 M HN 0.498 nan 8.290 nan 0.000 0.461 12 S N 1.108 116.899 115.700 0.151 0.000 2.489 12 S HA 0.751 5.221 4.470 0.000 0.000 0.291 12 S C -0.304 174.364 174.600 0.113 0.000 1.151 12 S CA -0.489 57.809 58.200 0.163 0.000 1.082 12 S CB 1.853 65.163 63.200 0.183 0.000 1.019 12 S HN 0.745 nan 8.310 nan 0.000 0.492 13 T N 1.204 115.820 114.554 0.102 0.000 2.731 13 T HA 0.653 5.004 4.350 0.000 0.000 0.300 13 T C -1.477 173.249 174.700 0.043 0.000 1.283 13 T CA -0.465 61.669 62.100 0.058 0.000 1.005 13 T CB 1.295 70.184 68.868 0.036 0.000 1.420 13 T HN 0.523 nan 8.240 nan 0.000 0.503 14 S N 0.336 116.046 115.700 0.017 0.000 2.570 14 S HA 0.589 5.059 4.470 0.000 0.000 0.286 14 S C -0.765 173.830 174.600 -0.009 0.000 1.099 14 S CA -0.696 57.506 58.200 0.003 0.000 0.913 14 S CB 1.731 64.930 63.200 -0.002 0.000 1.085 14 S HN 0.664 nan 8.310 nan 0.000 0.480 15 V N 2.408 122.314 119.914 -0.012 0.000 2.509 15 V HA 0.397 4.517 4.120 0.000 0.000 0.297 15 V C 1.437 177.515 176.094 -0.026 0.000 1.014 15 V CA 1.752 64.040 62.300 -0.019 0.000 1.127 15 V CB -0.272 31.541 31.823 -0.016 0.000 0.925 15 V HN 1.367 nan 8.190 nan 0.000 0.480 16 G N 3.845 112.622 108.800 -0.038 0.000 2.238 16 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 16 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 16 G C 0.023 174.895 174.900 -0.047 0.000 0.996 16 G CA 0.001 45.077 45.100 -0.041 0.000 0.632 16 G HN 0.638 nan 8.290 nan 0.000 0.503 17 D N -0.020 120.354 120.400 -0.043 0.000 2.414 17 D HA 0.566 5.206 4.640 0.000 0.000 0.251 17 D C 0.811 177.070 176.300 -0.069 0.000 1.252 17 D CA -0.025 53.948 54.000 -0.044 0.000 0.999 17 D CB 0.471 41.254 40.800 -0.029 0.000 1.093 17 D HN 0.488 nan 8.370 nan 0.000 0.515 18 R N -0.012 120.448 120.500 -0.068 0.000 2.534 18 R HA 0.573 4.913 4.340 0.000 0.000 0.301 18 R C -1.768 174.480 176.300 -0.086 0.000 0.961 18 R CA -0.616 55.429 56.100 -0.093 0.000 0.871 18 R CB 0.994 31.244 30.300 -0.084 0.000 1.170 18 R HN 0.175 nan 8.270 nan 0.000 0.446 19 V N 2.084 121.928 119.914 -0.117 0.000 2.864 19 V HA 0.544 4.665 4.120 0.000 0.000 0.314 19 V C -0.554 175.460 176.094 -0.133 0.000 1.073 19 V CA -0.867 61.371 62.300 -0.102 0.000 0.956 19 V CB 2.239 34.005 31.823 -0.096 0.000 1.023 19 V HN 0.820 nan 8.190 nan 0.000 0.435 20 S N 3.466 119.106 115.700 -0.099 0.000 2.756 20 S HA 0.639 5.109 4.470 0.000 0.000 0.303 20 S C -0.604 173.952 174.600 -0.074 0.000 1.135 20 S CA -0.325 57.810 58.200 -0.107 0.000 1.066 20 S CB 0.886 64.046 63.200 -0.067 0.000 1.008 20 S HN 0.541 nan 8.310 nan 0.000 0.482 21 I N 3.345 123.841 120.570 -0.124 0.000 2.331 21 I HA 0.327 4.498 4.170 0.000 0.000 0.292 21 I C 0.724 176.908 176.117 0.113 0.000 0.998 21 I CA -0.338 60.951 61.300 -0.017 0.000 1.267 21 I CB 1.451 39.416 38.000 -0.059 0.000 1.386 21 I HN 0.591 nan 8.210 nan 0.000 0.476 22 S N 5.381 121.196 115.700 0.192 0.000 2.646 22 S HA 0.645 5.115 4.470 0.000 0.000 0.276 22 S C -0.563 174.261 174.600 0.373 0.000 1.222 22 S CA -0.666 57.689 58.200 0.259 0.000 1.014 22 S CB 1.934 65.226 63.200 0.152 0.000 0.991 22 S HN 0.805 nan 8.310 nan 0.000 0.533 23 c N 2.178 121.006 118.600 0.380 0.000 2.752 23 c HA 0.770 5.340 4.570 0.000 0.000 0.360 23 c C -1.740 172.522 174.090 0.287 0.000 1.081 23 c CA -0.527 55.984 56.329 0.304 0.000 1.272 23 c CB 0.534 43.179 42.510 0.226 0.000 1.754 23 c HN 0.998 nan 8.230 nan 0.000 0.483 24 K N 3.545 124.061 120.400 0.195 0.000 2.324 24 K HA 0.818 5.138 4.320 0.000 0.000 0.253 24 K C -0.318 176.378 176.600 0.160 0.000 0.932 24 K CA -0.031 56.352 56.287 0.161 0.000 0.799 24 K CB 1.939 34.490 32.500 0.086 0.000 1.154 24 K HN 0.919 nan 8.250 nan 0.000 0.425 25 A N 1.095 124.032 122.820 0.196 0.000 2.301 25 A HA 0.348 4.668 4.320 0.000 0.000 0.312 25 A C 0.954 178.592 177.584 0.091 0.000 1.182 25 A CA -0.152 51.977 52.037 0.154 0.000 0.826 25 A CB 0.506 19.643 19.000 0.229 0.000 1.134 25 A HN 0.815 nan 8.150 nan 0.000 0.501 26 S N 1.678 117.416 115.700 0.064 0.000 2.469 26 S HA -0.065 4.405 4.470 0.000 0.000 0.238 26 S C 0.606 175.229 174.600 0.038 0.000 0.998 26 S CA 1.108 59.335 58.200 0.045 0.000 0.957 26 S CB -0.290 62.932 63.200 0.037 0.000 0.764 26 S HN 0.769 nan 8.310 nan 0.000 0.514 27 Q N 0.263 120.090 119.800 0.045 0.000 2.544 27 Q HA 0.400 4.740 4.340 0.000 0.000 0.291 27 Q C -1.269 174.762 176.000 0.052 0.000 1.068 27 Q CA -1.046 54.778 55.803 0.035 0.000 0.785 27 Q CB 0.758 29.510 28.738 0.024 0.000 1.481 27 Q HN 0.163 nan 8.270 nan 0.000 0.430 28 N N 1.238 119.961 118.700 0.039 0.000 2.442 28 N HA 0.078 4.818 4.740 0.000 0.000 0.265 28 N C -0.172 175.371 175.510 0.055 0.000 1.138 28 N CA 0.190 53.272 53.050 0.053 0.000 0.956 28 N CB 1.079 39.583 38.487 0.028 0.000 1.067 28 N HN 0.514 nan 8.380 nan 0.000 0.474 29 V N 1.543 121.519 119.914 0.103 0.000 3.070 29 V HA 0.426 4.546 4.120 0.000 0.000 0.345 29 V C 1.363 177.482 176.094 0.042 0.000 1.403 29 V CA 0.106 62.427 62.300 0.035 0.000 1.155 29 V CB -0.308 31.502 31.823 -0.021 0.000 1.140 29 V HN 0.744 nan 8.190 nan 0.000 0.505 30 G N 2.576 111.438 108.800 0.103 0.000 2.665 30 G HA2 -0.377 3.583 3.960 0.000 0.000 0.326 30 G HA3 -0.377 3.583 3.960 0.000 0.000 0.326 30 G C 0.507 175.512 174.900 0.176 0.000 1.231 30 G CA 0.993 46.155 45.100 0.103 0.000 0.992 30 G HN 0.594 nan 8.290 nan 0.000 0.549 31 N N 1.050 119.789 118.700 0.065 0.000 2.282 31 N HA 0.202 4.942 4.740 0.000 0.000 0.240 31 N C 0.617 176.058 175.510 -0.114 0.000 1.182 31 N CA -0.131 52.951 53.050 0.054 0.000 0.874 31 N CB 0.591 39.139 38.487 0.101 0.000 1.126 31 N HN 0.415 nan 8.380 nan 0.000 0.516 32 I N 2.402 122.817 120.570 -0.258 0.000 2.571 32 I HA 0.214 4.384 4.170 0.000 0.000 0.282 32 I C 0.471 176.186 176.117 -0.671 0.000 1.085 32 I CA -0.255 60.703 61.300 -0.571 0.000 1.677 32 I CB -1.745 35.875 38.000 -0.633 0.000 1.460 32 I HN 0.027 nan 8.210 nan 0.000 0.693 33 I N -0.357 119.987 120.570 -0.377 0.000 2.785 33 I HA 0.974 5.144 4.170 0.000 0.000 0.302 33 I C -0.520 175.631 176.117 0.056 0.000 1.069 33 I CA -0.603 60.523 61.300 -0.291 0.000 1.045 33 I CB 2.324 39.852 38.000 -0.788 0.000 1.236 33 I HN 0.055 nan 8.210 nan 0.000 0.429 34 A N 3.572 126.420 122.820 0.047 0.000 2.430 34 A HA 0.865 5.185 4.320 0.000 0.000 0.300 34 A C -2.118 175.357 177.584 -0.181 0.000 1.124 34 A CA -0.562 51.498 52.037 0.038 0.000 0.766 34 A CB 0.967 19.976 19.000 0.016 0.000 1.328 34 A HN 0.798 nan 8.150 nan 0.000 0.424 35 W N -0.211 121.023 121.300 -0.111 0.000 2.739 35 W HA 0.667 5.327 4.660 0.000 0.000 0.331 35 W C -1.391 175.002 176.519 -0.211 0.000 1.049 35 W CA 0.100 57.442 57.345 -0.004 0.000 1.234 35 W CB 1.692 31.196 29.460 0.073 0.000 1.404 35 W HN 0.602 nan 8.180 nan 0.000 0.477 36 Y N 1.361 121.962 120.300 0.502 0.000 2.499 36 Y HA 0.387 4.937 4.550 0.000 0.000 0.347 36 Y C 0.002 176.123 175.900 0.368 0.000 0.987 36 Y CA -1.350 56.958 58.100 0.347 0.000 1.044 36 Y CB 2.139 40.766 38.460 0.279 0.000 1.245 36 Y HN 0.335 nan 8.280 nan 0.000 0.461 37 Q N 2.891 122.880 119.800 0.316 0.000 2.309 37 Q HA 0.510 4.850 4.340 0.000 0.000 0.264 37 Q C -1.558 174.464 176.000 0.035 0.000 1.008 37 Q CA -0.821 54.991 55.803 0.015 0.000 0.853 37 Q CB 2.132 30.866 28.738 -0.005 0.000 1.314 37 Q HN 0.810 nan 8.270 nan 0.000 0.448 38 Q N 2.923 122.688 119.800 -0.059 0.000 2.289 38 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 38 Q C -1.700 174.278 176.000 -0.036 0.000 1.038 38 Q CA -0.595 55.227 55.803 0.032 0.000 0.812 38 Q CB 1.968 30.833 28.738 0.212 0.000 1.300 38 Q HN 0.635 nan 8.270 nan 0.000 0.427 39 K N 3.113 123.505 120.400 -0.013 0.000 2.166 39 K HA 0.539 4.859 4.320 0.000 0.000 0.245 39 K C -2.576 174.031 176.600 0.010 0.000 0.967 39 K CA -2.111 54.171 56.287 -0.009 0.000 0.863 39 K CB 1.381 33.880 32.500 -0.001 0.000 1.107 39 K HN 0.414 nan 8.250 nan 0.000 0.436 40 P HA -0.123 nan 4.420 nan 0.000 0.259 40 P C 0.362 177.672 177.300 0.017 0.000 1.163 40 P CA 1.267 64.383 63.100 0.026 0.000 0.760 40 P CB 0.177 31.897 31.700 0.034 0.000 0.762 41 G N 1.905 110.714 108.800 0.015 0.000 2.168 41 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 41 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 41 G C -0.017 174.880 174.900 -0.004 0.000 0.997 41 G CA 0.037 45.140 45.100 0.005 0.000 0.708 41 G HN 0.593 nan 8.290 nan 0.000 0.520 42 Q N -0.510 119.287 119.800 -0.005 0.000 2.496 42 Q HA 0.673 5.013 4.340 0.000 0.000 0.286 42 Q C 0.287 176.271 176.000 -0.025 0.000 1.103 42 Q CA -0.304 55.492 55.803 -0.013 0.000 0.813 42 Q CB 1.811 30.546 28.738 -0.005 0.000 1.444 42 Q HN 0.527 nan 8.270 nan 0.000 0.443 43 S N -0.059 115.620 115.700 -0.035 0.000 2.652 43 S HA 0.534 5.004 4.470 0.000 0.000 0.270 43 S C -2.430 172.143 174.600 -0.045 0.000 1.243 43 S CA -1.216 56.948 58.200 -0.060 0.000 0.999 43 S CB 0.436 63.596 63.200 -0.067 0.000 0.973 43 S HN 0.256 nan 8.310 nan 0.000 0.544 44 P HA 0.197 nan 4.420 nan 0.000 0.267 44 P C -0.821 176.510 177.300 0.052 0.000 1.200 44 P CA -0.090 63.000 63.100 -0.017 0.000 0.772 44 P CB 0.340 31.931 31.700 -0.182 0.000 0.855 45 K N 2.106 122.584 120.400 0.129 0.000 2.376 45 K HA 0.608 4.928 4.320 0.000 0.000 0.257 45 K C -0.839 175.816 176.600 0.093 0.000 0.939 45 K CA -0.808 55.521 56.287 0.070 0.000 0.809 45 K CB 1.288 33.792 32.500 0.007 0.000 1.121 45 K HN 0.483 nan 8.250 nan 0.000 0.425 46 A N 5.288 128.055 122.820 -0.087 0.000 2.492 46 A HA 0.221 4.541 4.320 0.000 0.000 0.254 46 A C 0.533 177.827 177.584 -0.483 0.000 1.091 46 A CA -0.077 51.649 52.037 -0.518 0.000 0.768 46 A CB 0.034 18.337 19.000 -1.162 0.000 1.028 46 A HN 0.907 nan 8.150 nan 0.000 0.498 47 L N 2.484 123.601 121.223 -0.176 0.000 2.600 47 L HA 0.314 4.654 4.340 0.000 0.000 0.213 47 L C -0.074 176.986 176.870 0.318 0.000 1.045 47 L CA 0.281 55.135 54.840 0.023 0.000 0.863 47 L CB 0.078 42.050 42.059 -0.145 0.000 1.189 47 L HN 0.498 nan 8.230 nan 0.000 0.484 48 I N -0.140 120.634 120.570 0.340 0.000 2.647 48 I HA 0.327 4.497 4.170 0.000 0.000 0.295 48 I C -1.161 175.124 176.117 0.280 0.000 1.078 48 I CA -0.614 60.842 61.300 0.260 0.000 1.048 48 I CB 1.986 40.149 38.000 0.271 0.000 1.239 48 I HN 0.007 nan 8.210 nan 0.000 0.421 49 Y N 3.827 124.159 120.300 0.054 0.000 2.562 49 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 49 Y C -0.060 175.901 175.900 0.102 0.000 1.045 49 Y CA -1.574 56.530 58.100 0.006 0.000 1.028 49 Y CB 1.049 39.320 38.460 -0.316 0.000 1.297 49 Y HN 0.271 nan 8.280 nan 0.000 0.463 50 L N 1.597 123.004 121.223 0.307 0.000 3.717 50 L HA -0.284 4.056 4.340 0.000 0.000 0.414 50 L C 1.258 178.219 176.870 0.152 0.000 1.228 50 L CA 1.544 56.493 54.840 0.183 0.000 0.918 50 L CB -2.154 39.971 42.059 0.111 0.000 1.865 50 L HN 1.701 nan 8.230 nan 0.000 0.922 51 A N -2.254 120.642 122.820 0.126 0.000 3.275 51 A HA -0.379 3.942 4.320 0.000 0.000 0.241 51 A C 1.594 179.292 177.584 0.191 0.000 0.607 51 A CA 2.866 55.003 52.037 0.167 0.000 1.181 51 A CB -1.758 17.357 19.000 0.192 0.000 1.304 51 A HN 1.768 nan 8.150 nan 0.000 0.682 52 S N -3.066 112.702 115.700 0.115 0.000 2.817 52 S HA 0.543 5.013 4.470 0.000 0.000 0.262 52 S C 0.025 174.529 174.600 -0.159 0.000 1.051 52 S CA 0.168 58.366 58.200 -0.004 0.000 1.185 52 S CB 0.052 63.227 63.200 -0.042 0.000 1.152 52 S HN 0.723 nan 8.310 nan 0.000 0.653 53 Y N 2.977 123.033 120.300 -0.407 0.000 2.299 53 Y HA 0.574 5.124 4.550 0.000 0.000 0.326 53 Y C 0.962 176.491 175.900 -0.617 0.000 1.164 53 Y CA -0.777 56.943 58.100 -0.635 0.000 1.234 53 Y CB 0.743 38.462 38.460 -1.236 0.000 1.219 53 Y HN 0.020 nan 8.280 nan 0.000 0.497 54 R N 2.358 122.760 120.500 -0.162 0.000 2.407 54 R HA 0.298 4.638 4.340 0.000 0.000 0.303 54 R C -1.230 175.166 176.300 0.160 0.000 0.981 54 R CA -0.976 55.131 56.100 0.012 0.000 0.905 54 R CB 0.909 31.248 30.300 0.065 0.000 1.099 54 R HN 0.588 nan 8.270 nan 0.000 0.459 55 Y N 0.702 121.126 120.300 0.208 0.000 2.457 55 Y HA -0.080 4.470 4.550 0.000 0.000 0.341 55 Y C 1.390 177.380 175.900 0.151 0.000 1.240 55 Y CA 0.640 58.895 58.100 0.259 0.000 1.437 55 Y CB 0.643 39.197 38.460 0.158 0.000 1.328 55 Y HN 0.521 nan 8.280 nan 0.000 0.588 56 S N 1.552 117.427 115.700 0.291 0.000 2.575 56 S HA 0.272 4.742 4.470 0.000 0.000 0.295 56 S C 1.043 175.734 174.600 0.151 0.000 1.267 56 S CA 0.733 59.041 58.200 0.180 0.000 1.074 56 S CB -0.735 62.547 63.200 0.137 0.000 0.829 56 S HN 1.238 nan 8.310 nan 0.000 0.497 57 G N 2.879 111.750 108.800 0.118 0.000 2.157 57 G HA2 -0.203 3.757 3.960 0.000 0.000 0.239 57 G HA3 -0.203 3.757 3.960 0.000 0.000 0.239 57 G C -0.016 174.942 174.900 0.097 0.000 0.982 57 G CA -0.026 45.131 45.100 0.095 0.000 0.650 57 G HN 1.016 nan 8.290 nan 0.000 0.527 58 V N 1.678 121.662 119.914 0.116 0.000 2.509 58 V HA 0.472 4.592 4.120 0.000 0.000 0.284 58 V C -1.431 174.761 176.094 0.163 0.000 1.047 58 V CA -1.569 60.796 62.300 0.109 0.000 0.952 58 V CB 1.443 33.316 31.823 0.082 0.000 0.988 58 V HN 0.122 nan 8.190 nan 0.000 0.469 59 P HA 0.015 nan 4.420 nan 0.000 0.264 59 P C 0.515 177.955 177.300 0.233 0.000 1.183 59 P CA 0.035 63.283 63.100 0.247 0.000 0.763 59 P CB 0.391 32.278 31.700 0.312 0.000 0.807 60 D N 4.528 124.996 120.400 0.113 0.000 2.378 60 D HA -0.179 4.461 4.640 0.000 0.000 0.222 60 D C 1.142 177.454 176.300 0.019 0.000 0.980 60 D CA 0.789 54.828 54.000 0.066 0.000 0.907 60 D CB -0.085 40.732 40.800 0.029 0.000 0.899 60 D HN 0.481 nan 8.370 nan 0.000 0.527 61 R N -0.897 119.587 120.500 -0.027 0.000 2.280 61 R HA 0.055 4.395 4.340 0.000 0.000 0.207 61 R C 0.118 176.260 176.300 -0.264 0.000 1.043 61 R CA 0.056 56.055 56.100 -0.167 0.000 1.006 61 R CB -0.594 29.557 30.300 -0.248 0.000 0.885 61 R HN -0.009 nan 8.270 nan 0.000 0.467 62 F N 2.318 122.228 119.950 -0.067 0.000 2.420 62 F HA 0.265 4.792 4.527 0.000 0.000 0.352 62 F C 0.520 176.255 175.800 -0.109 0.000 1.108 62 F CA -0.004 57.935 58.000 -0.103 0.000 1.162 62 F CB 1.749 40.710 39.000 -0.064 0.000 1.118 62 F HN -0.001 nan 8.300 nan 0.000 0.510 63 T N 0.482 115.049 114.554 0.023 0.000 2.952 63 T HA 0.758 5.108 4.350 0.000 0.000 0.305 63 T C -0.487 174.161 174.700 -0.086 0.000 1.064 63 T CA -0.909 61.170 62.100 -0.036 0.000 1.008 63 T CB 1.471 70.302 68.868 -0.063 0.000 1.078 63 T HN 0.804 nan 8.240 nan 0.000 0.459 64 G N 1.112 109.878 108.800 -0.057 0.000 2.420 64 G HA2 0.698 4.658 3.960 0.000 0.000 0.331 64 G HA3 0.698 4.658 3.960 0.000 0.000 0.331 64 G C -0.553 174.373 174.900 0.042 0.000 1.168 64 G CA -0.569 44.515 45.100 -0.026 0.000 0.936 64 G HN 1.428 nan 8.290 nan 0.000 0.479 65 S N -0.462 115.307 115.700 0.116 0.000 2.638 65 S HA 0.940 5.410 4.470 0.000 0.000 0.274 65 S C -0.070 174.667 174.600 0.229 0.000 1.157 65 S CA 0.026 58.300 58.200 0.123 0.000 0.826 65 S CB 1.666 64.893 63.200 0.044 0.000 1.139 65 S HN 2.624 nan 8.310 nan 0.000 0.474 66 G N 0.090 108.983 108.800 0.155 0.000 2.619 66 G HA2 0.439 4.399 3.960 0.000 0.000 0.686 66 G HA3 0.439 4.399 3.960 0.000 0.000 0.686 66 G C -0.559 174.448 174.900 0.179 0.000 1.256 66 G CA -0.121 45.030 45.100 0.085 0.000 0.826 66 G HN 2.418 nan 8.290 nan 0.000 0.619 67 S N -0.600 115.067 115.700 -0.054 0.000 2.556 67 S HA 0.947 5.417 4.470 0.000 0.000 0.280 67 S C 0.833 175.390 174.600 -0.073 0.000 1.141 67 S CA 0.742 59.027 58.200 0.142 0.000 0.883 67 S CB 1.447 64.723 63.200 0.126 0.000 1.103 67 S HN 3.126 nan 8.310 nan 0.000 0.453 68 G N 2.032 110.903 108.800 0.118 0.000 4.794 68 G HA2 -0.271 3.690 3.960 0.000 0.000 0.275 68 G HA3 -0.271 3.690 3.960 0.000 0.000 0.275 68 G C 0.840 175.771 174.900 0.051 0.000 1.648 68 G CA 1.097 46.224 45.100 0.044 0.000 1.154 68 G HN 2.210 nan 8.290 nan 0.000 0.680 69 T N -2.610 111.794 114.554 -0.249 0.000 3.010 69 T HA 0.398 4.749 4.350 0.000 0.000 0.253 69 T C -0.096 174.309 174.700 -0.491 0.000 0.939 69 T CA 1.131 63.126 62.100 -0.175 0.000 0.910 69 T CB 0.835 69.673 68.868 -0.051 0.000 1.226 69 T HN 0.368 nan 8.240 nan 0.000 0.508 70 D N 1.484 121.448 120.400 -0.726 0.000 2.329 70 D HA 0.643 5.283 4.640 0.000 0.000 0.232 70 D C -1.101 174.711 176.300 -0.814 0.000 1.088 70 D CA -0.252 53.425 54.000 -0.540 0.000 0.835 70 D CB 0.737 41.385 40.800 -0.253 0.000 1.078 70 D HN 0.314 nan 8.370 nan 0.000 0.495 71 F N 0.105 120.139 119.950 0.140 0.000 2.611 71 F HA 0.706 5.233 4.527 0.000 0.000 0.324 71 F C 0.661 176.642 175.800 0.301 0.000 1.061 71 F CA -0.960 57.174 58.000 0.224 0.000 0.954 71 F CB 2.278 41.444 39.000 0.276 0.000 1.301 71 F HN 0.028 nan 8.300 nan 0.000 0.482 72 T N 1.004 115.851 114.554 0.488 0.000 2.942 72 T HA 0.592 4.942 4.350 0.000 0.000 0.327 72 T C -2.388 172.266 174.700 -0.076 0.000 1.360 72 T CA -0.547 61.701 62.100 0.247 0.000 1.055 72 T CB 1.411 70.333 68.868 0.090 0.000 1.261 72 T HN 0.623 nan 8.240 nan 0.000 0.485 73 L N 3.448 124.366 121.223 -0.508 0.000 2.325 73 L HA 0.784 5.124 4.340 0.000 0.000 0.281 73 L C -0.372 176.229 176.870 -0.448 0.000 1.004 73 L CA 0.157 54.502 54.840 -0.826 0.000 0.823 73 L CB 1.805 42.870 42.059 -1.657 0.000 1.236 73 L HN 0.835 nan 8.230 nan 0.000 0.415 74 T N 6.410 120.779 114.554 -0.308 0.000 2.823 74 T HA 0.631 4.981 4.350 0.000 0.000 0.279 74 T C -0.279 174.261 174.700 -0.266 0.000 0.998 74 T CA -0.122 61.837 62.100 -0.234 0.000 0.994 74 T CB 0.984 69.757 68.868 -0.158 0.000 0.960 74 T HN 0.418 nan 8.240 nan 0.000 0.448 75 I N 3.377 123.767 120.570 -0.302 0.000 2.466 75 I HA 0.284 4.454 4.170 0.000 0.000 0.279 75 I C 0.556 176.494 176.117 -0.297 0.000 1.033 75 I CA -0.708 60.339 61.300 -0.422 0.000 1.123 75 I CB 1.341 39.023 38.000 -0.530 0.000 1.237 75 I HN 0.630 nan 8.210 nan 0.000 0.460 76 S N 4.155 119.699 115.700 -0.261 0.000 2.632 76 S HA 0.273 4.743 4.470 0.000 0.000 0.271 76 S C 0.588 175.080 174.600 -0.180 0.000 1.260 76 S CA -0.601 57.492 58.200 -0.177 0.000 1.010 76 S CB 1.300 64.420 63.200 -0.134 0.000 0.965 76 S HN 0.874 nan 8.310 nan 0.000 0.534 77 N N 0.227 118.851 118.700 -0.126 0.000 2.699 77 N HA -0.163 4.577 4.740 0.000 0.000 0.256 77 N C -0.620 174.816 175.510 -0.122 0.000 0.993 77 N CA -0.057 52.931 53.050 -0.104 0.000 0.759 77 N CB -0.964 37.470 38.487 -0.088 0.000 0.906 77 N HN 0.550 nan 8.380 nan 0.000 0.541 78 V N 1.278 121.116 119.914 -0.126 0.000 2.843 78 V HA -0.106 4.014 4.120 0.000 0.000 0.305 78 V C 0.787 176.839 176.094 -0.070 0.000 1.120 78 V CA 0.879 63.106 62.300 -0.122 0.000 1.254 78 V CB 1.272 33.044 31.823 -0.086 0.000 0.901 78 V HN 0.381 nan 8.190 nan 0.000 0.503 79 Q N 2.231 122.000 119.800 -0.052 0.000 2.378 79 Q HA 0.449 4.789 4.340 0.000 0.000 0.276 79 Q C 1.090 177.103 176.000 0.022 0.000 1.083 79 Q CA -0.618 55.179 55.803 -0.011 0.000 0.856 79 Q CB 1.850 30.588 28.738 0.001 0.000 1.383 79 Q HN 0.694 nan 8.270 nan 0.000 0.458 80 S N 0.821 116.536 115.700 0.025 0.000 2.399 80 S HA -0.190 4.281 4.470 0.000 0.000 0.231 80 S C 1.366 176.001 174.600 0.059 0.000 1.022 80 S CA 1.748 59.969 58.200 0.035 0.000 0.983 80 S CB 0.036 63.249 63.200 0.021 0.000 0.803 80 S HN 0.645 nan 8.310 nan 0.000 0.480 81 E N 1.070 121.312 120.200 0.070 0.000 2.274 81 E HA -0.148 4.203 4.350 0.000 0.000 0.194 81 E C 0.441 177.133 176.600 0.153 0.000 0.996 81 E CA 1.105 57.562 56.400 0.095 0.000 0.840 81 E CB -0.250 29.506 29.700 0.094 0.000 0.772 81 E HN 0.327 nan 8.360 nan 0.000 0.491 82 D N 0.663 121.165 120.400 0.171 0.000 2.363 82 D HA 0.007 4.647 4.640 0.000 0.000 0.220 82 D C 0.001 176.479 176.300 0.298 0.000 0.994 82 D CA 0.288 54.459 54.000 0.285 0.000 0.890 82 D CB 0.041 40.927 40.800 0.143 0.000 0.906 82 D HN 0.142 nan 8.370 nan 0.000 0.530 83 L N 0.927 122.258 121.223 0.179 0.000 2.407 83 L HA 0.402 4.742 4.340 0.000 0.000 0.282 83 L C 0.445 177.382 176.870 0.112 0.000 1.110 83 L CA -0.250 54.684 54.840 0.156 0.000 0.863 83 L CB -0.405 41.715 42.059 0.102 0.000 1.207 83 L HN -0.051 nan 8.230 nan 0.000 0.454 84 A N 3.573 126.444 122.820 0.084 0.000 2.573 84 A HA 0.574 4.894 4.320 0.000 0.000 0.310 84 A C -1.085 176.328 177.584 -0.285 0.000 1.142 84 A CA -0.660 51.309 52.037 -0.114 0.000 0.620 84 A CB 0.601 19.476 19.000 -0.208 0.000 1.382 84 A HN 0.425 nan 8.150 nan 0.000 0.545 85 E N -0.314 119.628 120.200 -0.430 0.000 2.191 85 E HA 0.611 4.962 4.350 0.000 0.000 0.278 85 E C -1.918 174.201 176.600 -0.801 0.000 0.972 85 E CA -0.295 55.800 56.400 -0.508 0.000 0.804 85 E CB 0.926 30.371 29.700 -0.425 0.000 1.110 85 E HN 0.450 nan 8.360 nan 0.000 0.394 86 Y N 3.191 123.322 120.300 -0.281 0.000 2.341 86 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 86 Y C -0.810 175.021 175.900 -0.115 0.000 0.965 86 Y CA -0.712 57.362 58.100 -0.043 0.000 1.108 86 Y CB 1.064 39.621 38.460 0.162 0.000 1.180 86 Y HN 0.383 nan 8.280 nan 0.000 0.458 87 F N 2.396 122.630 119.950 0.474 0.000 2.495 87 F HA 0.611 5.138 4.527 0.000 0.000 0.327 87 F C 0.049 176.002 175.800 0.254 0.000 1.103 87 F CA -1.197 57.008 58.000 0.342 0.000 0.949 87 F CB 1.167 40.328 39.000 0.269 0.000 1.142 87 F HN 0.517 nan 8.300 nan 0.000 0.457 88 c N 1.662 120.278 118.600 0.028 0.000 2.399 88 c HA 0.866 5.437 4.570 0.000 0.000 0.348 88 c C -0.637 173.369 174.090 -0.141 0.000 1.183 88 c CA -0.546 55.432 56.329 -0.585 0.000 2.023 88 c CB 1.448 43.193 42.510 -1.274 0.000 2.361 88 c HN 0.925 nan 8.230 nan 0.000 0.521 89 Q N 1.219 120.880 119.800 -0.231 0.000 2.353 89 Q HA 0.490 4.830 4.340 0.000 0.000 0.275 89 Q C -1.747 174.131 176.000 -0.203 0.000 1.029 89 Q CA -0.122 55.516 55.803 -0.275 0.000 0.848 89 Q CB 2.308 30.791 28.738 -0.426 0.000 1.390 89 Q HN 0.956 nan 8.270 nan 0.000 0.401 90 Q N 1.910 121.580 119.800 -0.217 0.000 2.293 90 Q HA 0.373 4.713 4.340 0.000 0.000 0.261 90 Q C -1.251 174.717 176.000 -0.053 0.000 0.960 90 Q CA -0.352 55.349 55.803 -0.168 0.000 0.882 90 Q CB 0.774 29.412 28.738 -0.167 0.000 1.275 90 Q HN 0.664 nan 8.270 nan 0.000 0.445 91 Y N 0.527 120.747 120.300 -0.133 0.000 2.698 91 Y HA 0.475 5.025 4.550 0.000 0.000 0.261 91 Y C 0.964 176.832 175.900 -0.054 0.000 1.104 91 Y CA -0.304 57.756 58.100 -0.066 0.000 1.145 91 Y CB 0.306 38.747 38.460 -0.032 0.000 1.191 91 Y HN 0.665 nan 8.280 nan 0.000 0.564 92 S N 1.175 116.732 115.700 -0.239 0.000 2.371 92 S HA 0.095 4.566 4.470 0.000 0.000 0.221 92 S C 0.735 175.238 174.600 -0.162 0.000 1.036 92 S CA 0.912 58.970 58.200 -0.237 0.000 0.965 92 S CB -0.323 62.750 63.200 -0.212 0.000 0.845 92 S HN 0.600 nan 8.310 nan 0.000 0.475 93 S N -0.483 115.158 115.700 -0.098 0.000 2.541 93 S HA 0.587 5.057 4.470 0.000 0.000 0.271 93 S C -0.758 173.891 174.600 0.081 0.000 1.133 93 S CA -0.959 57.172 58.200 -0.114 0.000 0.876 93 S CB 0.496 63.639 63.200 -0.095 0.000 1.105 93 S HN 0.326 nan 8.310 nan 0.000 0.470 94 F N 2.637 122.578 119.950 -0.015 0.000 2.518 94 F HA 0.346 4.873 4.527 0.000 0.000 0.359 94 F C -1.264 174.531 175.800 -0.009 0.000 1.118 94 F CA -1.445 56.550 58.000 -0.009 0.000 1.287 94 F CB 0.603 39.601 39.000 -0.003 0.000 1.132 94 F HN 0.438 nan 8.300 nan 0.000 0.587 95 P HA 0.167 nan 4.420 nan 0.000 0.285 95 P C -0.850 176.521 177.300 0.119 0.000 1.259 95 P CA -0.554 62.619 63.100 0.122 0.000 0.794 95 P CB 1.275 32.997 31.700 0.037 0.000 0.940 96 L N 3.215 124.504 121.223 0.109 0.000 2.490 96 L HA 0.201 4.541 4.340 0.000 0.000 0.274 96 L C 1.167 178.016 176.870 -0.036 0.000 1.201 96 L CA 1.211 56.076 54.840 0.043 0.000 0.869 96 L CB -0.301 41.770 42.059 0.021 0.000 1.123 96 L HN 0.622 nan 8.230 nan 0.000 0.484 97 T N 0.194 114.669 114.554 -0.132 0.000 2.909 97 T HA 0.723 5.073 4.350 0.000 0.000 0.299 97 T C -0.529 174.041 174.700 -0.216 0.000 1.073 97 T CA -0.706 61.353 62.100 -0.068 0.000 0.999 97 T CB 1.189 70.060 68.868 0.004 0.000 1.098 97 T HN 0.071 nan 8.240 nan 0.000 0.477 98 F N 0.348 120.291 119.950 -0.011 0.000 2.556 98 F HA 0.761 5.288 4.527 0.000 0.000 0.327 98 F C 1.174 176.997 175.800 0.038 0.000 1.059 98 F CA -0.687 57.312 58.000 -0.002 0.000 0.953 98 F CB 1.539 40.503 39.000 -0.060 0.000 1.227 98 F HN 1.000 nan 8.300 nan 0.000 0.478 99 G N -0.215 108.754 108.800 0.281 0.000 2.580 99 G HA2 0.440 4.400 3.960 0.000 0.000 0.278 99 G HA3 0.440 4.400 3.960 0.000 0.000 0.278 99 G C 0.430 175.507 174.900 0.295 0.000 1.212 99 G CA -0.217 45.012 45.100 0.215 0.000 0.939 99 G HN 0.877 nan 8.290 nan 0.000 0.513 100 A N -0.962 121.983 122.820 0.208 0.000 2.235 100 A HA 0.527 4.847 4.320 0.000 0.000 0.208 100 A C 1.484 179.188 177.584 0.200 0.000 1.172 100 A CA 1.303 53.458 52.037 0.198 0.000 0.786 100 A CB -1.008 18.055 19.000 0.105 0.000 0.804 100 A HN 2.547 nan 8.150 nan 0.000 0.479 101 G N -2.052 106.832 108.800 0.141 0.000 2.716 101 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 101 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 101 G C -0.447 174.316 174.900 -0.229 0.000 1.337 101 G CA -0.308 44.612 45.100 -0.301 0.000 0.829 101 G HN 0.753 nan 8.290 nan 0.000 0.599 102 T N 2.518 116.929 114.554 -0.238 0.000 2.881 102 T HA 0.526 4.876 4.350 0.000 0.000 0.291 102 T C 0.106 174.714 174.700 -0.154 0.000 0.990 102 T CA -0.732 61.289 62.100 -0.131 0.000 0.976 102 T CB 1.530 70.433 68.868 0.060 0.000 0.970 102 T HN 0.634 nan 8.240 nan 0.000 0.438 103 K N 2.309 122.539 120.400 -0.283 0.000 2.201 103 K HA 0.449 4.769 4.320 0.000 0.000 0.278 103 K C -0.850 175.789 176.600 0.065 0.000 1.027 103 K CA -0.854 55.330 56.287 -0.172 0.000 0.909 103 K CB 1.088 33.388 32.500 -0.334 0.000 1.062 103 K HN 0.239 nan 8.250 nan 0.000 0.465 104 L N 4.231 125.542 121.223 0.147 0.000 2.262 104 L HA 0.177 4.517 4.340 0.000 0.000 0.288 104 L C -0.580 176.412 176.870 0.204 0.000 1.035 104 L CA -0.077 54.884 54.840 0.202 0.000 0.820 104 L CB 0.768 42.991 42.059 0.273 0.000 1.204 104 L HN 0.598 nan 8.230 nan 0.000 0.424 105 E N 3.840 124.180 120.200 0.234 0.000 2.227 105 E HA 0.488 4.838 4.350 0.000 0.000 0.268 105 E C -0.905 175.813 176.600 0.197 0.000 0.907 105 E CA -0.803 55.747 56.400 0.250 0.000 0.786 105 E CB 1.655 31.585 29.700 0.383 0.000 1.191 105 E HN 0.459 nan 8.360 nan 0.000 0.411 106 L N 2.339 123.647 121.223 0.141 0.000 2.410 106 L HA 0.206 4.547 4.340 0.000 0.000 0.273 106 L C 0.159 177.074 176.870 0.075 0.000 1.152 106 L CA -0.208 54.677 54.840 0.074 0.000 0.855 106 L CB 0.587 42.652 42.059 0.010 0.000 1.129 106 L HN 0.661 nan 8.230 nan 0.000 0.463 107 K N 4.274 124.706 120.400 0.053 0.000 2.237 107 K HA 0.374 4.694 4.320 0.000 0.000 0.270 107 K C -0.568 175.934 176.600 -0.163 0.000 1.015 107 K CA -0.426 55.885 56.287 0.040 0.000 0.949 107 K CB 0.750 33.293 32.500 0.072 0.000 0.976 107 K HN 0.696 nan 8.250 nan 0.000 0.472 108 R N 1.133 121.392 120.500 -0.401 0.000 2.733 108 R HA 0.540 4.880 4.340 0.000 0.000 0.272 108 R C -1.695 174.402 176.300 -0.338 0.000 1.029 108 R CA -0.856 54.980 56.100 -0.440 0.000 0.888 108 R CB 0.537 30.479 30.300 -0.596 0.000 1.251 108 R HN 0.483 nan 8.270 nan 0.000 0.464 109 A N 1.058 123.782 122.820 -0.161 0.000 2.407 109 A HA 0.310 4.630 4.320 0.000 0.000 0.248 109 A C -0.639 177.002 177.584 0.095 0.000 1.082 109 A CA -0.187 51.846 52.037 -0.007 0.000 0.785 109 A CB -0.181 18.821 19.000 0.003 0.000 1.020 109 A HN 0.699 nan 8.150 nan 0.000 0.489 110 D N 0.303 120.828 120.400 0.209 0.000 2.478 110 D HA 0.400 5.040 4.640 0.000 0.000 0.234 110 D C 0.141 176.596 176.300 0.258 0.000 1.154 110 D CA 1.807 55.993 54.000 0.310 0.000 0.874 110 D CB 0.583 41.511 40.800 0.214 0.000 1.198 110 D HN 0.796 nan 8.370 nan 0.000 0.455 111 A N 0.954 123.986 122.820 0.353 0.000 2.437 111 A HA 0.675 4.995 4.320 0.000 0.000 0.293 111 A C -0.537 177.223 177.584 0.294 0.000 1.038 111 A CA -0.639 51.560 52.037 0.269 0.000 0.708 111 A CB 1.348 20.484 19.000 0.226 0.000 1.251 111 A HN 0.561 nan 8.150 nan 0.000 0.409 112 A N 3.386 126.325 122.820 0.199 0.000 2.371 112 A HA 0.724 5.044 4.320 0.000 0.000 0.257 112 A C -2.543 175.089 177.584 0.080 0.000 1.089 112 A CA -1.240 50.877 52.037 0.134 0.000 0.794 112 A CB -0.390 18.677 19.000 0.111 0.000 1.029 112 A HN 0.520 nan 8.150 nan 0.000 0.488 113 P HA 0.269 nan 4.420 nan 0.000 0.275 113 P C -0.461 176.874 177.300 0.059 0.000 1.227 113 P CA 0.069 63.199 63.100 0.049 0.000 0.781 113 P CB 0.770 32.342 31.700 -0.213 0.000 0.906 114 T N 2.449 117.069 114.554 0.110 0.000 2.738 114 T HA 0.315 4.665 4.350 0.000 0.000 0.298 114 T C -0.034 174.725 174.700 0.099 0.000 0.962 114 T CA -0.274 61.878 62.100 0.086 0.000 0.972 114 T CB 0.040 68.963 68.868 0.092 0.000 0.928 114 T HN 0.022 nan 8.240 nan 0.000 0.474 115 V N 4.140 124.088 119.914 0.057 0.000 2.472 115 V HA 0.737 4.857 4.120 0.000 0.000 0.290 115 V C 0.101 176.221 176.094 0.044 0.000 1.037 115 V CA -0.816 61.514 62.300 0.049 0.000 0.908 115 V CB 1.534 33.345 31.823 -0.020 0.000 0.985 115 V HN 1.013 nan 8.190 nan 0.000 0.454 116 S N 4.711 120.458 115.700 0.078 0.000 2.572 116 S HA 0.735 5.205 4.470 0.000 0.000 0.274 116 S C -0.989 173.523 174.600 -0.146 0.000 1.150 116 S CA -0.597 57.578 58.200 -0.043 0.000 0.944 116 S CB 1.730 64.985 63.200 0.092 0.000 1.071 116 S HN 0.709 nan 8.310 nan 0.000 0.479 117 I N 2.421 122.756 120.570 -0.392 0.000 2.607 117 I HA 0.808 4.978 4.170 0.000 0.000 0.305 117 I C -1.841 173.833 176.117 -0.737 0.000 0.995 117 I CA -1.341 59.798 61.300 -0.267 0.000 1.148 117 I CB 1.252 39.266 38.000 0.022 0.000 1.323 117 I HN 0.743 nan 8.210 nan 0.000 0.461 118 F N 5.294 125.197 119.950 -0.079 0.000 2.574 118 F HA 0.545 5.072 4.527 0.000 0.000 0.313 118 F C -2.420 173.228 175.800 -0.252 0.000 1.130 118 F CA -2.027 55.858 58.000 -0.192 0.000 0.936 118 F CB 1.345 40.252 39.000 -0.154 0.000 1.219 118 F HN 0.238 nan 8.300 nan 0.000 0.445 119 P HA 0.331 nan 4.420 nan 0.000 0.277 119 P C -2.653 174.532 177.300 -0.191 0.000 1.271 119 P CA -1.425 61.484 63.100 -0.317 0.000 0.795 119 P CB 0.226 31.642 31.700 -0.472 0.000 1.101 120 P HA 0.085 nan 4.420 nan 0.000 0.271 120 P C -0.185 176.997 177.300 -0.198 0.000 1.218 120 P CA 0.077 62.981 63.100 -0.327 0.000 0.780 120 P CB 0.238 31.565 31.700 -0.622 0.000 0.901 121 S N 0.622 116.235 115.700 -0.144 0.000 2.632 121 S HA 0.175 4.646 4.470 0.000 0.000 0.267 121 S C 1.216 175.770 174.600 -0.077 0.000 1.276 121 S CA -0.280 57.866 58.200 -0.090 0.000 0.998 121 S CB 0.588 63.744 63.200 -0.072 0.000 0.953 121 S HN 0.312 nan 8.310 nan 0.000 0.547 122 S N 1.377 117.049 115.700 -0.046 0.000 2.356 122 S HA -0.135 4.335 4.470 0.000 0.000 0.223 122 S C 1.759 176.338 174.600 -0.035 0.000 1.032 122 S CA 1.719 59.901 58.200 -0.030 0.000 1.005 122 S CB -0.729 62.462 63.200 -0.016 0.000 0.867 122 S HN 0.840 nan 8.310 nan 0.000 0.449 123 E N 1.425 121.604 120.200 -0.036 0.000 2.065 123 E HA -0.235 4.115 4.350 0.000 0.000 0.201 123 E C 2.162 178.736 176.600 -0.044 0.000 1.016 123 E CA 1.468 57.847 56.400 -0.035 0.000 0.818 123 E CB -0.298 29.381 29.700 -0.035 0.000 0.749 123 E HN 0.597 nan 8.360 nan 0.000 0.453 124 Q N 0.097 119.861 119.800 -0.061 0.000 2.167 124 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 124 Q C 2.055 178.012 176.000 -0.071 0.000 0.970 124 Q CA 0.869 56.628 55.803 -0.072 0.000 0.855 124 Q CB -0.010 28.668 28.738 -0.100 0.000 0.911 124 Q HN 0.316 nan 8.270 nan 0.000 0.438 125 L N -0.105 121.074 121.223 -0.073 0.000 2.141 125 L HA -0.133 4.207 4.340 0.000 0.000 0.209 125 L C 2.283 179.138 176.870 -0.026 0.000 1.094 125 L CA 1.312 56.120 54.840 -0.054 0.000 0.763 125 L CB -0.419 41.615 42.059 -0.040 0.000 0.908 125 L HN 0.240 nan 8.230 nan 0.000 0.437 126 T N -1.346 113.194 114.554 -0.024 0.000 2.915 126 T HA -0.114 4.237 4.350 0.000 0.000 0.269 126 T C 1.881 176.571 174.700 -0.016 0.000 1.071 126 T CA 1.296 63.387 62.100 -0.015 0.000 1.132 126 T CB -0.027 68.833 68.868 -0.014 0.000 0.878 126 T HN 0.209 nan 8.240 nan 0.000 0.479 127 S N -0.062 115.624 115.700 -0.024 0.000 2.593 127 S HA 0.361 4.831 4.470 0.000 0.000 0.217 127 S C 1.642 176.230 174.600 -0.021 0.000 0.966 127 S CA 0.404 58.591 58.200 -0.022 0.000 0.914 127 S CB 0.039 63.223 63.200 -0.027 0.000 0.776 127 S HN 0.733 nan 8.310 nan 0.000 0.523 128 G N 0.943 109.731 108.800 -0.020 0.000 2.136 128 G HA2 -0.128 3.832 3.960 0.000 0.000 0.242 128 G HA3 -0.128 3.832 3.960 0.000 0.000 0.242 128 G C 0.151 175.038 174.900 -0.023 0.000 0.989 128 G CA -0.217 44.875 45.100 -0.014 0.000 0.682 128 G HN 0.818 nan 8.290 nan 0.000 0.522 129 G N -1.323 107.451 108.800 -0.044 0.000 2.537 129 G HA2 0.965 4.925 3.960 0.000 0.000 0.308 129 G HA3 0.965 4.925 3.960 0.000 0.000 0.308 129 G C -0.475 174.355 174.900 -0.117 0.000 1.237 129 G CA -0.174 44.887 45.100 -0.065 0.000 0.968 129 G HN 1.746 nan 8.290 nan 0.000 0.481 130 A N 0.383 123.109 122.820 -0.156 0.000 2.547 130 A HA 0.701 5.021 4.320 0.000 0.000 0.279 130 A C -0.494 176.915 177.584 -0.292 0.000 1.088 130 A CA -0.411 51.442 52.037 -0.307 0.000 0.796 130 A CB 1.099 19.861 19.000 -0.396 0.000 1.308 130 A HN 0.786 nan 8.150 nan 0.000 0.415 131 S N 0.742 116.269 115.700 -0.288 0.000 2.482 131 S HA 0.674 5.145 4.470 0.000 0.000 0.303 131 S C -0.290 174.154 174.600 -0.260 0.000 1.091 131 S CA -0.522 57.531 58.200 -0.245 0.000 1.057 131 S CB 1.674 64.770 63.200 -0.174 0.000 1.031 131 S HN 0.706 nan 8.310 nan 0.000 0.485 132 V N 3.566 123.316 119.914 -0.273 0.000 2.417 132 V HA 0.546 4.667 4.120 0.000 0.000 0.291 132 V C -0.344 175.713 176.094 -0.062 0.000 1.024 132 V CA -0.610 61.599 62.300 -0.152 0.000 0.861 132 V CB 1.548 33.272 31.823 -0.166 0.000 0.985 132 V HN 0.662 nan 8.190 nan 0.000 0.436 133 V N 3.595 123.575 119.914 0.111 0.000 2.628 133 V HA 0.526 4.646 4.120 0.000 0.000 0.306 133 V C -0.361 175.849 176.094 0.193 0.000 1.045 133 V CA -0.505 61.847 62.300 0.087 0.000 0.905 133 V CB 1.972 33.665 31.823 -0.215 0.000 0.997 133 V HN 1.008 nan 8.190 nan 0.000 0.436 134 c N 5.494 124.149 118.600 0.092 0.000 2.441 134 c HA 0.785 5.356 4.570 0.000 0.000 0.318 134 c C -1.100 172.923 174.090 -0.113 0.000 1.222 134 c CA -0.584 55.737 56.329 -0.013 0.000 1.474 134 c CB 0.289 42.717 42.510 -0.137 0.000 2.125 134 c HN 0.669 nan 8.230 nan 0.000 0.479 135 F N 5.406 125.476 119.950 0.199 0.000 2.469 135 F HA 0.744 5.271 4.527 0.000 0.000 0.332 135 F C -0.197 175.663 175.800 0.100 0.000 1.103 135 F CA -1.144 56.944 58.000 0.147 0.000 0.979 135 F CB 1.643 40.759 39.000 0.192 0.000 1.137 135 F HN 0.280 nan 8.300 nan 0.000 0.463 136 L N 4.568 125.987 121.223 0.327 0.000 2.454 136 L HA 0.410 4.750 4.340 0.000 0.000 0.258 136 L C -0.693 176.421 176.870 0.408 0.000 1.025 136 L CA -0.437 54.547 54.840 0.240 0.000 0.901 136 L CB 0.503 42.603 42.059 0.068 0.000 1.210 136 L HN 0.393 nan 8.230 nan 0.000 0.457 137 N N 2.352 121.230 118.700 0.297 0.000 2.466 137 N HA 0.375 5.115 4.740 0.000 0.000 0.294 137 N C -0.198 175.430 175.510 0.197 0.000 1.129 137 N CA -0.666 52.510 53.050 0.210 0.000 0.931 137 N CB 0.930 39.468 38.487 0.085 0.000 1.193 137 N HN 0.385 nan 8.380 nan 0.000 0.500 138 N N 0.322 119.042 118.700 0.033 0.000 2.642 138 N HA -0.212 4.529 4.740 0.000 0.000 0.269 138 N C -1.033 174.532 175.510 0.091 0.000 1.073 138 N CA 0.768 53.811 53.050 -0.011 0.000 0.748 138 N CB -1.474 37.022 38.487 0.016 0.000 0.894 138 N HN 0.493 nan 8.380 nan 0.000 0.548 139 F N -1.326 118.677 119.950 0.087 0.000 2.611 139 F HA 0.850 5.377 4.527 0.000 0.000 0.324 139 F C -0.532 175.436 175.800 0.280 0.000 1.061 139 F CA -1.394 56.641 58.000 0.059 0.000 0.954 139 F CB 1.463 40.329 39.000 -0.224 0.000 1.301 139 F HN 0.044 nan 8.300 nan 0.000 0.482 140 Y N 0.959 121.540 120.300 0.468 0.000 2.465 140 Y HA 0.488 5.038 4.550 0.000 0.000 0.323 140 Y C -3.091 173.092 175.900 0.472 0.000 1.191 140 Y CA -2.283 56.086 58.100 0.449 0.000 1.082 140 Y CB 2.140 40.751 38.460 0.252 0.000 1.334 140 Y HN 0.449 nan 8.280 nan 0.000 0.449 141 P HA 0.069 nan 4.420 nan 0.000 0.272 141 P C -0.081 177.152 177.300 -0.112 0.000 1.248 141 P CA 0.202 62.822 63.100 -0.800 0.000 0.799 141 P CB 0.642 32.020 31.700 -0.536 0.000 0.997 142 K N -0.293 119.873 120.400 -0.390 0.000 2.283 142 K HA -0.076 4.244 4.320 0.000 0.000 0.202 142 K C -0.465 176.099 176.600 -0.061 0.000 1.048 142 K CA 1.064 57.089 56.287 -0.438 0.000 0.948 142 K CB -0.738 30.963 32.500 -1.332 0.000 0.742 142 K HN 0.332 nan 8.250 nan 0.000 0.458 143 D N 1.411 121.729 120.400 -0.136 0.000 2.417 143 D HA 0.266 4.906 4.640 0.000 0.000 0.250 143 D C -0.500 175.835 176.300 0.059 0.000 1.166 143 D CA 0.474 54.420 54.000 -0.090 0.000 0.881 143 D CB 0.875 41.583 40.800 -0.153 0.000 1.164 143 D HN 0.265 nan 8.370 nan 0.000 0.467 144 I N 1.517 122.106 120.570 0.033 0.000 2.882 144 I HA 0.235 4.405 4.170 0.000 0.000 0.298 144 I C -1.935 174.186 176.117 0.008 0.000 1.462 144 I CA -0.714 60.582 61.300 -0.007 0.000 1.000 144 I CB 1.883 39.728 38.000 -0.259 0.000 1.340 144 I HN 0.332 nan 8.210 nan 0.000 0.462 145 N N 5.709 124.394 118.700 -0.026 0.000 2.346 145 N HA 0.572 5.312 4.740 0.000 0.000 0.289 145 N C -2.024 173.457 175.510 -0.048 0.000 1.027 145 N CA -0.307 52.740 53.050 -0.005 0.000 0.864 145 N CB 2.357 40.838 38.487 -0.009 0.000 1.370 145 N HN 0.318 nan 8.380 nan 0.000 0.481 146 V N 3.121 123.016 119.914 -0.032 0.000 2.555 146 V HA 0.498 4.618 4.120 0.000 0.000 0.302 146 V C -0.183 175.846 176.094 -0.110 0.000 1.038 146 V CA -0.622 61.606 62.300 -0.120 0.000 0.887 146 V CB 1.746 33.480 31.823 -0.149 0.000 0.991 146 V HN 0.583 nan 8.190 nan 0.000 0.434 147 K N 2.757 123.044 120.400 -0.189 0.000 2.375 147 K HA 0.544 4.864 4.320 0.000 0.000 0.249 147 K C -1.775 174.696 176.600 -0.215 0.000 0.942 147 K CA -0.582 55.641 56.287 -0.108 0.000 0.806 147 K CB 2.633 35.104 32.500 -0.049 0.000 1.227 147 K HN 0.599 nan 8.250 nan 0.000 0.430 148 W N 1.716 123.020 121.300 0.006 0.000 2.573 148 W HA 0.416 5.076 4.660 0.000 0.000 0.326 148 W C -0.276 176.231 176.519 -0.020 0.000 1.049 148 W CA -0.559 56.792 57.345 0.010 0.000 1.220 148 W CB 1.592 31.071 29.460 0.032 0.000 1.373 148 W HN 0.110 nan 8.180 nan 0.000 0.507 149 K N 4.345 124.879 120.400 0.223 0.000 2.579 149 K HA 0.430 4.750 4.320 0.000 0.000 0.250 149 K C -1.009 175.563 176.600 -0.046 0.000 0.952 149 K CA -0.686 55.633 56.287 0.054 0.000 0.857 149 K CB 1.620 34.115 32.500 -0.008 0.000 1.123 149 K HN 0.388 nan 8.250 nan 0.000 0.433 150 I N 3.436 123.908 120.570 -0.163 0.000 2.304 150 I HA 0.047 4.217 4.170 0.000 0.000 0.291 150 I C -0.167 175.701 176.117 -0.414 0.000 1.018 150 I CA -0.170 60.870 61.300 -0.433 0.000 1.260 150 I CB 0.840 38.516 38.000 -0.540 0.000 1.390 150 I HN 0.655 nan 8.210 nan 0.000 0.475 151 D N 5.797 125.954 120.400 -0.406 0.000 2.708 151 D HA -0.208 4.432 4.640 0.000 0.000 0.236 151 D C 1.116 177.309 176.300 -0.178 0.000 1.146 151 D CA 1.572 55.411 54.000 -0.268 0.000 0.662 151 D CB -0.816 39.837 40.800 -0.246 0.000 1.059 151 D HN 1.122 nan 8.370 nan 0.000 0.428 152 G N -1.785 106.925 108.800 -0.151 0.000 2.284 152 G HA2 -0.292 3.668 3.960 0.000 0.000 0.230 152 G HA3 -0.292 3.668 3.960 0.000 0.000 0.230 152 G C 0.438 175.286 174.900 -0.086 0.000 1.021 152 G CA 0.387 45.427 45.100 -0.100 0.000 0.619 152 G HN 0.571 nan 8.290 nan 0.000 0.510 153 S N 0.883 116.518 115.700 -0.109 0.000 2.525 153 S HA 0.518 4.988 4.470 0.000 0.000 0.278 153 S C 0.067 174.632 174.600 -0.059 0.000 1.234 153 S CA -0.338 57.812 58.200 -0.082 0.000 1.058 153 S CB 2.021 65.163 63.200 -0.098 0.000 0.983 153 S HN 0.558 nan 8.310 nan 0.000 0.495 154 E N 1.520 121.707 120.200 -0.023 0.000 2.360 154 E HA 0.181 4.532 4.350 0.000 0.000 0.269 154 E C -0.212 176.403 176.600 0.026 0.000 1.022 154 E CA -0.418 55.992 56.400 0.017 0.000 0.887 154 E CB 0.504 30.218 29.700 0.023 0.000 0.990 154 E HN 0.320 nan 8.360 nan 0.000 0.426 155 R N 3.103 123.648 120.500 0.076 0.000 2.409 155 R HA 0.158 4.498 4.340 0.000 0.000 0.313 155 R C -0.274 176.091 176.300 0.109 0.000 0.953 155 R CA -0.050 56.089 56.100 0.065 0.000 0.849 155 R CB 1.001 31.326 30.300 0.041 0.000 1.171 155 R HN 0.672 nan 8.270 nan 0.000 0.458 156 Q N 1.545 121.391 119.800 0.077 0.000 2.350 156 Q HA 0.205 4.545 4.340 0.000 0.000 0.225 156 Q C -0.097 175.941 176.000 0.063 0.000 0.878 156 Q CA -0.103 55.754 55.803 0.091 0.000 0.935 156 Q CB 0.555 29.340 28.738 0.078 0.000 1.099 156 Q HN 0.463 nan 8.270 nan 0.000 0.527 157 N N 0.440 119.162 118.700 0.037 0.000 2.430 157 N HA 0.110 4.851 4.740 0.000 0.000 0.265 157 N C 0.312 175.820 175.510 -0.003 0.000 1.100 157 N CA 1.128 54.191 53.050 0.022 0.000 0.961 157 N CB 1.091 39.590 38.487 0.020 0.000 1.075 157 N HN 0.379 nan 8.380 nan 0.000 0.478 158 G N 1.986 110.783 108.800 -0.006 0.000 2.131 158 G HA2 -0.200 3.760 3.960 0.000 0.000 0.223 158 G HA3 -0.200 3.760 3.960 0.000 0.000 0.223 158 G C -0.424 174.434 174.900 -0.070 0.000 0.990 158 G CA 0.112 45.190 45.100 -0.037 0.000 0.671 158 G HN 0.514 nan 8.290 nan 0.000 0.521 159 V N 0.718 120.617 119.914 -0.025 0.000 2.435 159 V HA 0.797 4.917 4.120 0.000 0.000 0.290 159 V C -0.044 176.076 176.094 0.042 0.000 1.030 159 V CA -0.859 61.439 62.300 -0.003 0.000 0.881 159 V CB 1.721 33.609 31.823 0.108 0.000 0.983 159 V HN 0.232 nan 8.190 nan 0.000 0.445 160 L N 4.908 126.150 121.223 0.032 0.000 2.409 160 L HA 0.577 4.917 4.340 0.000 0.000 0.272 160 L C -0.450 176.414 176.870 -0.009 0.000 0.980 160 L CA -0.220 54.638 54.840 0.030 0.000 0.826 160 L CB 1.935 44.001 42.059 0.012 0.000 1.268 160 L HN 0.700 nan 8.230 nan 0.000 0.407 161 N N 1.110 119.765 118.700 -0.075 0.000 2.335 161 N HA 0.784 5.524 4.740 0.000 0.000 0.304 161 N C -1.260 173.921 175.510 -0.548 0.000 1.135 161 N CA -0.645 52.171 53.050 -0.391 0.000 0.817 161 N CB 2.146 40.240 38.487 -0.655 0.000 1.294 161 N HN 0.409 nan 8.380 nan 0.000 0.497 162 S N 0.434 115.737 115.700 -0.661 0.000 2.571 162 S HA 0.552 5.023 4.470 0.000 0.000 0.284 162 S C -1.798 172.583 174.600 -0.365 0.000 1.128 162 S CA -0.679 57.338 58.200 -0.305 0.000 0.970 162 S CB 0.573 63.744 63.200 -0.048 0.000 1.039 162 S HN 0.461 nan 8.310 nan 0.000 0.485 163 W N 3.022 124.405 121.300 0.138 0.000 2.666 163 W HA 0.384 5.044 4.660 0.000 0.000 0.334 163 W C 0.415 177.015 176.519 0.135 0.000 1.051 163 W CA -0.824 56.613 57.345 0.153 0.000 1.224 163 W CB 1.705 31.253 29.460 0.147 0.000 1.405 163 W HN 0.747 nan 8.180 nan 0.000 0.513 164 T N -1.326 113.427 114.554 0.331 0.000 2.902 164 T HA 0.260 4.610 4.350 0.000 0.000 0.280 164 T C -0.030 174.829 174.700 0.265 0.000 0.992 164 T CA -0.623 61.606 62.100 0.216 0.000 1.015 164 T CB 1.754 70.684 68.868 0.104 0.000 1.044 164 T HN 0.145 nan 8.240 nan 0.000 0.520 165 D N 0.483 120.988 120.400 0.175 0.000 2.377 165 D HA 0.128 4.769 4.640 0.000 0.000 0.245 165 D C 0.298 176.608 176.300 0.017 0.000 1.196 165 D CA -0.327 53.784 54.000 0.184 0.000 0.962 165 D CB 0.545 41.415 40.800 0.118 0.000 1.127 165 D HN 0.723 nan 8.370 nan 0.000 0.471 166 Q N 1.179 120.910 119.800 -0.116 0.000 2.255 166 Q HA -0.068 4.272 4.340 0.000 0.000 0.280 166 Q C -0.195 175.621 176.000 -0.307 0.000 1.068 166 Q CA -0.065 55.365 55.803 -0.622 0.000 0.911 166 Q CB 0.464 28.900 28.738 -0.504 0.000 1.157 166 Q HN 0.289 nan 8.270 nan 0.000 0.380 167 D N 2.595 122.803 120.400 -0.321 0.000 2.487 167 D HA -0.081 4.559 4.640 0.000 0.000 0.243 167 D C 0.629 176.845 176.300 -0.139 0.000 1.154 167 D CA 0.550 54.441 54.000 -0.181 0.000 0.876 167 D CB 0.913 41.612 40.800 -0.168 0.000 1.161 167 D HN 0.759 nan 8.370 nan 0.000 0.478 168 S N 3.465 119.112 115.700 -0.089 0.000 2.515 168 S HA -0.087 4.383 4.470 0.000 0.000 0.231 168 S C 1.337 175.900 174.600 -0.061 0.000 0.987 168 S CA 0.584 58.746 58.200 -0.063 0.000 0.936 168 S CB 0.240 63.417 63.200 -0.039 0.000 0.766 168 S HN 0.497 nan 8.310 nan 0.000 0.528 169 K N 0.970 121.328 120.400 -0.069 0.000 2.214 169 K HA 0.063 4.383 4.320 0.000 0.000 0.201 169 K C 0.773 177.330 176.600 -0.071 0.000 1.049 169 K CA 1.123 57.374 56.287 -0.061 0.000 0.978 169 K CB 0.074 32.543 32.500 -0.052 0.000 0.842 169 K HN 0.548 nan 8.250 nan 0.000 0.474 170 D N -1.078 119.267 120.400 -0.092 0.000 2.513 170 D HA 0.073 4.713 4.640 0.000 0.000 0.222 170 D C -0.250 175.966 176.300 -0.140 0.000 1.210 170 D CA -0.114 53.827 54.000 -0.099 0.000 0.825 170 D CB 0.563 41.316 40.800 -0.079 0.000 1.037 170 D HN -0.146 nan 8.370 nan 0.000 0.506 171 S N -0.542 115.058 115.700 -0.167 0.000 3.402 171 S HA -0.201 4.269 4.470 0.000 0.000 0.329 171 S C 0.709 175.147 174.600 -0.270 0.000 1.194 171 S CA 1.262 59.328 58.200 -0.223 0.000 0.951 171 S CB -2.417 60.654 63.200 -0.216 0.000 0.975 171 S HN 0.865 nan 8.310 nan 0.000 0.574 172 T N -1.784 112.619 114.554 -0.251 0.000 2.880 172 T HA 0.741 5.091 4.350 0.000 0.000 0.279 172 T C -0.436 173.989 174.700 -0.457 0.000 0.990 172 T CA -0.581 61.400 62.100 -0.199 0.000 0.938 172 T CB 0.948 69.746 68.868 -0.117 0.000 1.206 172 T HN 0.145 nan 8.240 nan 0.000 0.573 173 Y N -0.833 119.240 120.300 -0.377 0.000 2.477 173 Y HA 0.634 5.184 4.550 0.000 0.000 0.347 173 Y C 0.213 175.523 175.900 -0.984 0.000 0.981 173 Y CA -0.750 57.001 58.100 -0.581 0.000 1.033 173 Y CB 2.812 40.912 38.460 -0.599 0.000 1.245 173 Y HN 0.787 nan 8.280 nan 0.000 0.455 174 S N 3.522 119.060 115.700 -0.270 0.000 2.599 174 S HA 0.764 5.234 4.470 0.000 0.000 0.294 174 S C -1.223 173.517 174.600 0.232 0.000 1.094 174 S CA -0.857 57.321 58.200 -0.037 0.000 0.931 174 S CB 1.874 65.070 63.200 -0.007 0.000 1.093 174 S HN 0.675 nan 8.310 nan 0.000 0.488 175 M N 1.685 121.498 119.600 0.355 0.000 2.520 175 M HA 0.615 5.095 4.480 0.000 0.000 0.283 175 M C -1.677 174.712 176.300 0.147 0.000 1.237 175 M CA -0.321 55.081 55.300 0.170 0.000 0.885 175 M CB 2.130 34.843 32.600 0.188 0.000 1.727 175 M HN 0.605 nan 8.290 nan 0.000 0.468 176 S N 1.571 117.276 115.700 0.009 0.000 2.532 176 S HA 0.721 5.191 4.470 0.000 0.000 0.299 176 S C -1.613 172.964 174.600 -0.039 0.000 1.105 176 S CA -0.442 57.850 58.200 0.153 0.000 1.018 176 S CB 1.817 65.189 63.200 0.287 0.000 1.021 176 S HN 0.709 nan 8.310 nan 0.000 0.483 177 S N 3.063 118.785 115.700 0.036 0.000 2.647 177 S HA 0.663 5.133 4.470 0.000 0.000 0.300 177 S C -1.116 173.667 174.600 0.304 0.000 1.129 177 S CA -0.396 57.885 58.200 0.134 0.000 1.029 177 S CB 1.118 64.418 63.200 0.166 0.000 1.007 177 S HN 0.724 nan 8.310 nan 0.000 0.484 178 T N 5.018 119.667 114.554 0.159 0.000 2.792 178 T HA 0.497 4.847 4.350 0.000 0.000 0.280 178 T C -0.964 173.628 174.700 -0.181 0.000 0.990 178 T CA -0.454 61.652 62.100 0.010 0.000 0.960 178 T CB 1.173 70.011 68.868 -0.049 0.000 0.939 178 T HN 0.521 nan 8.240 nan 0.000 0.439 179 L N 3.859 124.756 121.223 -0.542 0.000 2.287 179 L HA 0.602 4.942 4.340 0.000 0.000 0.287 179 L C -0.368 176.270 176.870 -0.387 0.000 1.022 179 L CA 0.102 54.534 54.840 -0.681 0.000 0.814 179 L CB 1.043 42.289 42.059 -1.356 0.000 1.217 179 L HN 0.604 nan 8.230 nan 0.000 0.420 180 T N 6.473 120.889 114.554 -0.230 0.000 2.779 180 T HA 0.692 5.042 4.350 0.000 0.000 0.280 180 T C -0.130 174.513 174.700 -0.095 0.000 0.987 180 T CA -0.334 61.674 62.100 -0.153 0.000 0.966 180 T CB 0.975 69.779 68.868 -0.107 0.000 0.933 180 T HN 0.485 nan 8.240 nan 0.000 0.442 181 L N 1.587 122.769 121.223 -0.068 0.000 2.183 181 L HA 0.716 5.056 4.340 0.000 0.000 0.253 181 L C 0.742 177.612 176.870 0.001 0.000 1.048 181 L CA -1.363 53.479 54.840 0.004 0.000 0.890 181 L CB 1.772 43.887 42.059 0.093 0.000 1.476 181 L HN 0.642 nan 8.230 nan 0.000 0.455 182 T N -3.517 111.058 114.554 0.034 0.000 2.918 182 T HA 0.226 4.576 4.350 0.000 0.000 0.283 182 T C 0.705 175.437 174.700 0.053 0.000 1.001 182 T CA -0.656 61.458 62.100 0.023 0.000 1.041 182 T CB 1.805 70.687 68.868 0.024 0.000 1.028 182 T HN 0.678 nan 8.240 nan 0.000 0.511 183 K N 0.636 121.057 120.400 0.036 0.000 2.020 183 K HA -0.222 4.098 4.320 0.000 0.000 0.212 183 K C 1.463 178.128 176.600 0.108 0.000 1.050 183 K CA 2.155 58.486 56.287 0.073 0.000 0.929 183 K CB -0.424 32.099 32.500 0.039 0.000 0.714 183 K HN 0.657 nan 8.250 nan 0.000 0.443 184 D N 0.672 121.106 120.400 0.056 0.000 2.116 184 D HA -0.209 4.431 4.640 0.000 0.000 0.193 184 D C 1.869 178.181 176.300 0.019 0.000 0.998 184 D CA 1.279 55.297 54.000 0.030 0.000 0.836 184 D CB -0.209 40.597 40.800 0.011 0.000 0.951 184 D HN 0.416 nan 8.370 nan 0.000 0.449 185 E N -0.743 119.483 120.200 0.042 0.000 2.077 185 E HA -0.203 4.147 4.350 0.000 0.000 0.193 185 E C 2.111 178.758 176.600 0.079 0.000 0.989 185 E CA 0.558 56.976 56.400 0.030 0.000 0.800 185 E CB -0.126 29.632 29.700 0.096 0.000 0.746 185 E HN 0.308 nan 8.360 nan 0.000 0.452 186 Y N 1.883 122.217 120.300 0.056 0.000 2.128 186 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 186 Y C 1.522 177.495 175.900 0.121 0.000 1.154 186 Y CA 1.953 60.124 58.100 0.118 0.000 1.149 186 Y CB -0.044 38.415 38.460 -0.002 0.000 0.976 186 Y HN 0.026 nan 8.280 nan 0.000 0.505 187 E N -0.211 119.980 120.200 -0.015 0.000 2.512 187 E HA -0.082 4.269 4.350 0.000 0.000 0.195 187 E C 1.757 178.271 176.600 -0.144 0.000 1.083 187 E CA 0.051 56.388 56.400 -0.106 0.000 0.873 187 E CB -0.040 29.665 29.700 0.008 0.000 0.897 187 E HN 0.423 nan 8.360 nan 0.000 0.514 188 R N 0.361 120.722 120.500 -0.231 0.000 2.312 188 R HA 0.040 4.381 4.340 0.000 0.000 0.205 188 R C 0.230 176.221 176.300 -0.515 0.000 0.904 188 R CA 0.229 56.104 56.100 -0.374 0.000 1.052 188 R CB 0.421 30.437 30.300 -0.475 0.000 1.014 188 R HN 0.119 nan 8.270 nan 0.000 0.503 189 H N -1.703 117.314 119.070 -0.087 0.000 2.864 189 H HA 0.340 4.896 4.556 0.000 0.000 0.354 189 H C 0.010 175.231 175.328 -0.179 0.000 1.208 189 H CA -0.803 55.141 56.048 -0.173 0.000 1.191 189 H CB 1.588 31.166 29.762 -0.307 0.000 1.889 189 H HN -0.056 nan 8.280 nan 0.000 0.574 190 N N -0.574 118.062 118.700 -0.105 0.000 2.529 190 N HA -0.040 4.700 4.740 0.000 0.000 0.231 190 N C 0.257 175.663 175.510 -0.174 0.000 1.072 190 N CA 0.174 53.168 53.050 -0.093 0.000 0.854 190 N CB 0.764 39.211 38.487 -0.066 0.000 1.465 190 N HN 0.267 nan 8.380 nan 0.000 0.452 191 S N 0.466 115.968 115.700 -0.329 0.000 2.438 191 S HA 0.464 4.935 4.470 0.000 0.000 0.293 191 S C -1.447 172.785 174.600 -0.612 0.000 1.141 191 S CA -0.402 57.587 58.200 -0.351 0.000 1.080 191 S CB -0.053 63.009 63.200 -0.230 0.000 0.978 191 S HN 0.095 nan 8.310 nan 0.000 0.479 192 Y N 2.612 122.657 120.300 -0.425 0.000 2.350 192 Y HA 0.460 5.010 4.550 0.000 0.000 0.338 192 Y C 0.520 176.328 175.900 -0.153 0.000 0.961 192 Y CA -0.615 57.302 58.100 -0.306 0.000 1.100 192 Y CB 2.346 40.511 38.460 -0.492 0.000 1.179 192 Y HN 0.500 nan 8.280 nan 0.000 0.454 193 T N 2.077 116.727 114.554 0.160 0.000 2.900 193 T HA 0.343 4.693 4.350 0.000 0.000 0.295 193 T C -1.451 173.261 174.700 0.021 0.000 1.044 193 T CA -0.613 61.543 62.100 0.093 0.000 0.995 193 T CB 1.557 70.421 68.868 -0.006 0.000 1.072 193 T HN 0.696 nan 8.240 nan 0.000 0.473 194 c N 2.918 121.403 118.600 -0.191 0.000 2.281 194 c HA 0.618 5.188 4.570 0.000 0.000 0.323 194 c C -0.155 173.739 174.090 -0.328 0.000 1.270 194 c CA -0.376 55.613 56.329 -0.567 0.000 1.559 194 c CB -0.732 41.405 42.510 -0.621 0.000 2.239 194 c HN 0.955 nan 8.230 nan 0.000 0.488 195 E N 3.371 123.380 120.200 -0.318 0.000 2.187 195 E HA 0.697 5.047 4.350 0.000 0.000 0.268 195 E C -0.854 175.631 176.600 -0.192 0.000 0.896 195 E CA -0.253 56.031 56.400 -0.192 0.000 0.766 195 E CB 1.846 31.469 29.700 -0.128 0.000 1.142 195 E HN 0.876 nan 8.360 nan 0.000 0.408 196 A N 2.479 125.209 122.820 -0.151 0.000 2.371 196 A HA 0.599 4.919 4.320 0.000 0.000 0.311 196 A C -0.504 177.026 177.584 -0.090 0.000 1.068 196 A CA -0.695 51.258 52.037 -0.141 0.000 0.744 196 A CB 1.585 20.478 19.000 -0.179 0.000 1.239 196 A HN 0.549 nan 8.150 nan 0.000 0.435 197 T N -0.305 114.207 114.554 -0.069 0.000 2.829 197 T HA 0.707 5.057 4.350 0.000 0.000 0.280 197 T C -0.724 173.982 174.700 0.010 0.000 0.999 197 T CA -0.393 61.688 62.100 -0.031 0.000 0.983 197 T CB 1.081 69.929 68.868 -0.034 0.000 0.968 197 T HN 1.015 nan 8.240 nan 0.000 0.446 198 H N 0.682 119.690 119.070 -0.104 0.000 3.046 198 H HA 0.409 4.965 4.556 0.000 0.000 0.361 198 H C 0.876 176.170 175.328 -0.058 0.000 1.235 198 H CA -0.773 55.211 56.048 -0.107 0.000 1.146 198 H CB 2.248 31.921 29.762 -0.149 0.000 1.859 198 H HN 0.700 nan 8.280 nan 0.000 0.548 199 K N 0.613 120.611 120.400 -0.669 0.000 2.127 199 K HA -0.186 4.134 4.320 0.000 0.000 0.208 199 K C 1.190 177.666 176.600 -0.207 0.000 1.047 199 K CA 2.346 58.383 56.287 -0.416 0.000 0.927 199 K CB -0.332 31.890 32.500 -0.465 0.000 0.716 199 K HN 0.747 nan 8.250 nan 0.000 0.450 200 T N -1.992 112.490 114.554 -0.120 0.000 3.025 200 T HA -0.045 4.305 4.350 0.000 0.000 0.270 200 T C 0.876 175.618 174.700 0.069 0.000 1.126 200 T CA 0.707 62.862 62.100 0.092 0.000 1.105 200 T CB -0.024 69.019 68.868 0.291 0.000 0.884 200 T HN 0.142 nan 8.240 nan 0.000 0.522 201 S N -0.046 115.680 115.700 0.043 0.000 2.549 201 S HA 0.493 4.963 4.470 0.000 0.000 0.280 201 S C 1.090 175.691 174.600 0.001 0.000 1.109 201 S CA -0.084 58.132 58.200 0.027 0.000 0.905 201 S CB 1.851 65.073 63.200 0.037 0.000 1.081 201 S HN 0.395 nan 8.310 nan 0.000 0.477 202 T N 0.715 115.268 114.554 -0.002 0.000 2.896 202 T HA 0.127 4.477 4.350 0.000 0.000 0.263 202 T C 0.929 175.623 174.700 -0.011 0.000 1.050 202 T CA 0.978 63.072 62.100 -0.010 0.000 1.140 202 T CB -0.582 68.281 68.868 -0.007 0.000 0.877 202 T HN 0.799 nan 8.240 nan 0.000 0.457 203 S N 2.660 118.356 115.700 -0.007 0.000 2.608 203 S HA 0.643 5.113 4.470 0.000 0.000 0.291 203 S C -2.816 171.776 174.600 -0.014 0.000 1.146 203 S CA -1.716 56.477 58.200 -0.011 0.000 1.043 203 S CB 1.443 64.638 63.200 -0.010 0.000 1.037 203 S HN 0.286 nan 8.310 nan 0.000 0.520 204 P HA 0.301 nan 4.420 nan 0.000 0.272 204 P C -0.710 176.569 177.300 -0.035 0.000 1.223 204 P CA -0.467 62.614 63.100 -0.032 0.000 0.784 204 P CB 0.454 32.129 31.700 -0.042 0.000 0.923 205 I N 1.617 122.159 120.570 -0.046 0.000 2.342 205 I HA 0.186 4.356 4.170 0.000 0.000 0.291 205 I C 0.099 176.178 176.117 -0.064 0.000 1.010 205 I CA -0.716 60.556 61.300 -0.047 0.000 1.308 205 I CB 1.215 39.184 38.000 -0.052 0.000 1.400 205 I HN 0.003 nan 8.210 nan 0.000 0.488 206 V N 7.269 127.153 119.914 -0.050 0.000 2.409 206 V HA 0.430 4.550 4.120 0.000 0.000 0.291 206 V C -0.096 175.974 176.094 -0.041 0.000 1.020 206 V CA -0.764 61.504 62.300 -0.055 0.000 0.848 206 V CB 1.675 33.473 31.823 -0.042 0.000 0.990 206 V HN 0.552 nan 8.190 nan 0.000 0.430 207 K N 3.402 123.772 120.400 -0.049 0.000 2.426 207 K HA 0.804 5.124 4.320 0.000 0.000 0.254 207 K C -0.466 176.156 176.600 0.037 0.000 0.936 207 K CA -0.247 56.031 56.287 -0.015 0.000 0.801 207 K CB 2.277 34.753 32.500 -0.040 0.000 1.139 207 K HN 0.932 nan 8.250 nan 0.000 0.424 208 S N 1.295 117.054 115.700 0.097 0.000 2.727 208 S HA 0.846 5.316 4.470 0.000 0.000 0.278 208 S C -0.957 173.817 174.600 0.290 0.000 1.186 208 S CA -0.923 57.375 58.200 0.163 0.000 0.836 208 S CB 1.453 64.675 63.200 0.036 0.000 1.186 208 S HN 0.526 nan 8.310 nan 0.000 0.499 209 F N -1.473 118.538 119.950 0.103 0.000 2.807 209 F HA 0.703 5.230 4.527 0.000 0.000 0.316 209 F C -1.940 173.943 175.800 0.138 0.000 1.162 209 F CA -1.028 57.029 58.000 0.094 0.000 0.910 209 F CB 0.880 39.931 39.000 0.084 0.000 1.314 209 F HN 0.573 nan 8.300 nan 0.000 0.454 210 N N 1.342 120.157 118.700 0.191 0.000 2.321 210 N HA 0.358 5.098 4.740 0.000 0.000 0.299 210 N C -1.218 174.446 175.510 0.256 0.000 1.048 210 N CA -0.851 52.252 53.050 0.088 0.000 0.836 210 N CB 2.518 41.040 38.487 0.058 0.000 1.269 210 N HN 0.566 nan 8.380 nan 0.000 0.486 211 R N 2.295 122.915 120.500 0.201 0.000 2.480 211 R HA 0.003 4.343 4.340 0.000 0.000 0.303 211 R C 0.189 176.579 176.300 0.151 0.000 0.985 211 R CA 0.275 56.509 56.100 0.222 0.000 1.051 211 R CB -0.115 30.216 30.300 0.052 0.000 0.935 211 R HN 0.660 nan 8.270 nan 0.000 0.410 212 N N 0.000 118.797 118.700 0.162 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.112 53.050 0.104 0.000 0.885 212 N CB 0.000 38.530 38.487 0.072 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667