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 3cfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSTSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLELPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 I N 1.173 121.733 120.570 -0.017 0.000 2.322 2 I HA 0.215 4.385 4.170 0.000 0.000 0.292 2 I C 0.037 176.145 176.117 -0.014 0.000 1.060 2 I CA -0.596 60.697 61.300 -0.012 0.000 1.309 2 I CB 0.696 38.687 38.000 -0.014 0.000 1.415 2 I HN -0.025 nan 8.210 nan 0.000 0.492 3 V N 7.665 127.580 119.914 0.001 0.000 2.461 3 V HA 0.278 4.398 4.120 0.000 0.000 0.275 3 V C 0.443 176.543 176.094 0.011 0.000 1.047 3 V CA -0.416 61.888 62.300 0.007 0.000 0.955 3 V CB 1.266 33.097 31.823 0.014 0.000 0.988 3 V HN 0.571 nan 8.190 nan 0.000 0.471 4 M N 4.100 123.704 119.600 0.007 0.000 2.088 4 M HA 0.398 4.878 4.480 0.000 0.000 0.346 4 M C -0.151 176.160 176.300 0.019 0.000 1.111 4 M CA -0.076 55.228 55.300 0.008 0.000 1.017 4 M CB 1.047 33.624 32.600 -0.039 0.000 1.568 4 M HN 0.554 nan 8.290 nan 0.000 0.445 5 T N 4.767 119.335 114.554 0.025 0.000 2.792 5 T HA 0.638 4.988 4.350 0.000 0.000 0.280 5 T C -0.199 174.516 174.700 0.026 0.000 0.990 5 T CA -0.736 61.377 62.100 0.022 0.000 0.960 5 T CB 1.489 70.367 68.868 0.017 0.000 0.939 5 T HN 0.663 nan 8.240 nan 0.000 0.439 6 Q N 1.508 121.319 119.800 0.018 0.000 2.416 6 Q HA 0.803 5.143 4.340 0.000 0.000 0.281 6 Q C -1.206 174.790 176.000 -0.006 0.000 1.067 6 Q CA -1.388 54.429 55.803 0.024 0.000 0.809 6 Q CB 1.896 30.654 28.738 0.034 0.000 1.418 6 Q HN 0.617 nan 8.270 nan 0.000 0.411 7 A N 0.974 123.795 122.820 0.001 0.000 2.386 7 A HA 0.553 4.873 4.320 0.000 0.000 0.248 7 A C 1.001 178.527 177.584 -0.097 0.000 1.082 7 A CA 0.231 52.259 52.037 -0.015 0.000 0.789 7 A CB 0.429 19.445 19.000 0.026 0.000 1.025 7 A HN 1.024 nan 8.150 nan 0.000 0.490 8 A N 1.315 124.034 122.820 -0.169 0.000 1.969 8 A HA 0.321 4.641 4.320 0.000 0.000 0.218 8 A C 0.332 177.463 177.584 -0.756 0.000 1.169 8 A CA 1.038 52.778 52.037 -0.495 0.000 0.635 8 A CB -0.310 18.316 19.000 -0.624 0.000 0.810 8 A HN 0.682 nan 8.150 nan 0.000 0.445 9 F N -1.479 118.477 119.950 0.010 0.000 2.603 9 F HA 0.551 5.078 4.527 0.000 0.000 0.317 9 F C 0.455 176.264 175.800 0.015 0.000 1.066 9 F CA -0.448 57.562 58.000 0.017 0.000 0.941 9 F CB 1.883 40.893 39.000 0.016 0.000 1.291 9 F HN 0.032 nan 8.300 nan 0.000 0.472 10 S N 0.229 116.061 115.700 0.221 0.000 2.677 10 S HA 0.552 5.022 4.470 0.000 0.000 0.304 10 S C -0.946 173.716 174.600 0.104 0.000 1.108 10 S CA -1.104 57.163 58.200 0.112 0.000 0.944 10 S CB 1.345 64.578 63.200 0.055 0.000 1.127 10 S HN 0.466 nan 8.310 nan 0.000 0.511 11 N N 2.498 121.232 118.700 0.057 0.000 2.412 11 N HA 0.252 4.992 4.740 0.000 0.000 0.258 11 N C -2.580 172.961 175.510 0.050 0.000 1.236 11 N CA -0.846 52.230 53.050 0.043 0.000 0.882 11 N CB -0.415 38.084 38.487 0.020 0.000 1.066 11 N HN 0.463 nan 8.380 nan 0.000 0.465 12 P HA -0.018 nan 4.420 nan 0.000 0.265 12 P C -0.436 176.891 177.300 0.046 0.000 1.193 12 P CA -0.046 63.100 63.100 0.078 0.000 0.765 12 P CB 0.665 32.428 31.700 0.105 0.000 0.823 13 V N 3.575 123.510 119.914 0.036 0.000 2.495 13 V HA 0.486 4.606 4.120 0.000 0.000 0.298 13 V C -0.075 176.015 176.094 -0.007 0.000 1.031 13 V CA -0.403 61.898 62.300 0.001 0.000 0.871 13 V CB 1.717 33.526 31.823 -0.023 0.000 0.988 13 V HN 0.721 nan 8.190 nan 0.000 0.432 14 T N 5.219 119.761 114.554 -0.019 0.000 2.910 14 T HA 0.496 4.846 4.350 0.000 0.000 0.293 14 T C 0.129 174.804 174.700 -0.042 0.000 1.015 14 T CA -0.613 61.467 62.100 -0.033 0.000 1.094 14 T CB 0.704 69.553 68.868 -0.031 0.000 0.968 14 T HN 0.646 nan 8.240 nan 0.000 0.521 15 L N 2.711 123.905 121.223 -0.049 0.000 2.525 15 L HA 0.326 4.666 4.340 0.000 0.000 0.278 15 L C 1.764 178.606 176.870 -0.047 0.000 1.218 15 L CA 1.013 55.824 54.840 -0.048 0.000 0.878 15 L CB -0.245 41.785 42.059 -0.049 0.000 1.127 15 L HN 1.235 nan 8.230 nan 0.000 0.492 16 G N 1.378 110.147 108.800 -0.052 0.000 2.176 16 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 16 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 16 G C 0.253 175.118 174.900 -0.058 0.000 0.979 16 G CA 0.289 45.357 45.100 -0.052 0.000 0.641 16 G HN 0.819 nan 8.290 nan 0.000 0.530 17 T N -1.950 112.567 114.554 -0.062 0.000 2.919 17 T HA 0.770 5.120 4.350 0.000 0.000 0.282 17 T C 0.325 174.974 174.700 -0.085 0.000 1.020 17 T CA 0.337 62.398 62.100 -0.064 0.000 0.994 17 T CB 1.949 70.787 68.868 -0.050 0.000 1.180 17 T HN 0.491 nan 8.240 nan 0.000 0.566 18 S N 0.254 115.902 115.700 -0.087 0.000 2.610 18 S HA 0.717 5.187 4.470 0.000 0.000 0.273 18 S C -0.059 174.474 174.600 -0.112 0.000 1.274 18 S CA -0.711 57.421 58.200 -0.113 0.000 1.023 18 S CB 0.828 63.966 63.200 -0.104 0.000 0.962 18 S HN 1.090 nan 8.310 nan 0.000 0.523 19 A N 1.726 124.454 122.820 -0.152 0.000 2.380 19 A HA 0.836 5.156 4.320 0.000 0.000 0.315 19 A C -0.247 177.230 177.584 -0.178 0.000 1.101 19 A CA -0.752 51.194 52.037 -0.151 0.000 0.771 19 A CB 1.367 20.260 19.000 -0.179 0.000 1.287 19 A HN 0.892 nan 8.150 nan 0.000 0.436 20 S N 0.582 116.195 115.700 -0.146 0.000 2.570 20 S HA 0.842 5.312 4.470 0.000 0.000 0.286 20 S C -0.938 173.579 174.600 -0.138 0.000 1.099 20 S CA -0.539 57.570 58.200 -0.152 0.000 0.913 20 S CB 1.115 64.258 63.200 -0.096 0.000 1.085 20 S HN 0.636 nan 8.310 nan 0.000 0.480 21 I N 2.705 123.177 120.570 -0.164 0.000 2.512 21 I HA 0.359 4.529 4.170 0.000 0.000 0.287 21 I C 0.113 176.267 176.117 0.063 0.000 1.069 21 I CA -0.609 60.644 61.300 -0.080 0.000 1.056 21 I CB 2.494 40.400 38.000 -0.158 0.000 1.229 21 I HN 0.909 nan 8.210 nan 0.000 0.429 22 S N 4.599 120.379 115.700 0.134 0.000 2.652 22 S HA 0.715 5.185 4.470 0.000 0.000 0.270 22 S C -0.471 174.321 174.600 0.319 0.000 1.243 22 S CA -0.537 57.787 58.200 0.207 0.000 0.999 22 S CB 2.204 65.466 63.200 0.103 0.000 0.973 22 S HN 0.795 nan 8.310 nan 0.000 0.544 23 c N 1.269 120.058 118.600 0.314 0.000 3.285 23 c HA 0.856 5.426 4.570 0.000 0.000 0.325 23 c C -1.441 172.743 174.090 0.155 0.000 1.304 23 c CA -0.644 55.824 56.329 0.232 0.000 1.319 23 c CB 1.183 43.803 42.510 0.183 0.000 1.640 23 c HN 1.335 nan 8.230 nan 0.000 0.477 24 R N 2.256 122.808 120.500 0.085 0.000 2.739 24 R HA 0.846 5.186 4.340 0.000 0.000 0.271 24 R C -1.329 175.010 176.300 0.066 0.000 1.010 24 R CA -0.335 55.727 56.100 -0.063 0.000 0.897 24 R CB 1.633 31.867 30.300 -0.109 0.000 1.236 24 R HN 0.728 nan 8.270 nan 0.000 0.466 25 S N -0.773 114.953 115.700 0.043 0.000 2.600 25 S HA 0.277 4.747 4.470 0.000 0.000 0.300 25 S C 0.619 175.235 174.600 0.027 0.000 1.087 25 S CA -0.277 57.985 58.200 0.103 0.000 0.965 25 S CB 1.763 65.106 63.200 0.237 0.000 1.089 25 S HN 0.705 nan 8.310 nan 0.000 0.496 26 T N -0.062 114.508 114.554 0.026 0.000 3.113 26 T HA 0.137 4.488 4.350 0.000 0.000 0.256 26 T C 1.166 175.875 174.700 0.015 0.000 1.131 26 T CA 0.975 63.082 62.100 0.011 0.000 1.074 26 T CB 0.085 68.958 68.868 0.009 0.000 0.944 26 T HN 0.417 nan 8.240 nan 0.000 0.516 27 S N 1.628 117.379 115.700 0.085 0.000 2.761 27 S HA 0.039 4.509 4.470 0.000 0.000 0.273 27 S C 1.408 176.048 174.600 0.067 0.000 1.073 27 S CA 0.267 58.504 58.200 0.062 0.000 1.048 27 S CB -0.341 62.886 63.200 0.045 0.000 0.955 27 S HN 0.559 nan 8.310 nan 0.000 0.500 28 N N 1.619 120.375 118.700 0.093 0.000 2.461 28 N HA 0.222 4.962 4.740 0.000 0.000 0.188 28 N C 1.237 176.791 175.510 0.073 0.000 1.134 28 N CA 1.291 54.394 53.050 0.088 0.000 0.878 28 N CB -0.459 38.098 38.487 0.116 0.000 0.972 28 N HN 0.652 nan 8.380 nan 0.000 0.456 29 G N -0.310 108.530 108.800 0.067 0.000 2.179 29 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 29 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 29 G C -0.143 174.761 174.900 0.006 0.000 0.977 29 G CA 0.353 45.475 45.100 0.037 0.000 0.641 29 G HN 0.421 nan 8.290 nan 0.000 0.533 30 I N 1.363 121.928 120.570 -0.008 0.000 2.428 30 I HA 0.427 4.597 4.170 0.000 0.000 0.296 30 I C 0.271 176.253 176.117 -0.224 0.000 0.985 30 I CA -0.472 60.718 61.300 -0.185 0.000 1.260 30 I CB 1.766 39.561 38.000 -0.342 0.000 1.389 30 I HN -0.010 nan 8.210 nan 0.000 0.484 31 T N 5.240 119.635 114.554 -0.265 0.000 2.756 31 T HA 0.310 4.660 4.350 0.000 0.000 0.290 31 T C -0.398 174.141 174.700 -0.269 0.000 0.985 31 T CA -0.187 61.829 62.100 -0.140 0.000 0.955 31 T CB 0.147 68.999 68.868 -0.027 0.000 0.930 31 T HN 0.217 nan 8.240 nan 0.000 0.451 32 Y N 3.310 123.610 120.300 -0.000 0.000 2.826 32 Y HA 0.412 4.962 4.550 0.000 0.000 0.371 32 Y C 0.036 175.914 175.900 -0.037 0.000 1.252 32 Y CA -0.840 57.268 58.100 0.014 0.000 1.813 32 Y CB -0.100 38.377 38.460 0.027 0.000 1.913 32 Y HN 0.421 nan 8.280 nan 0.000 0.447 33 L N 2.376 123.549 121.223 -0.084 0.000 2.307 33 L HA 0.548 4.888 4.340 0.000 0.000 0.284 33 L C -0.945 175.876 176.870 -0.082 0.000 1.023 33 L CA -1.080 53.583 54.840 -0.295 0.000 0.810 33 L CB 0.482 42.121 42.059 -0.701 0.000 1.231 33 L HN 0.250 nan 8.230 nan 0.000 0.423 34 Y N 1.775 121.946 120.300 -0.216 0.000 2.576 34 Y HA 0.819 5.369 4.550 0.000 0.000 0.346 34 Y C -1.850 173.982 175.900 -0.115 0.000 1.018 34 Y CA -1.901 56.187 58.100 -0.020 0.000 1.050 34 Y CB 0.918 39.472 38.460 0.156 0.000 1.280 34 Y HN 0.568 nan 8.280 nan 0.000 0.474 35 W N 2.586 124.015 121.300 0.215 0.000 2.785 35 W HA 0.627 5.287 4.660 0.000 0.000 0.333 35 W C -1.382 175.323 176.519 0.310 0.000 1.062 35 W CA -0.825 56.605 57.345 0.141 0.000 1.233 35 W CB 1.769 31.302 29.460 0.122 0.000 1.413 35 W HN 0.628 nan 8.180 nan 0.000 0.489 36 Y N 1.105 121.661 120.300 0.426 0.000 2.581 36 Y HA 0.871 5.421 4.550 0.000 0.000 0.345 36 Y C -1.825 174.209 175.900 0.223 0.000 1.036 36 Y CA -2.025 56.248 58.100 0.288 0.000 1.042 36 Y CB 1.171 39.784 38.460 0.256 0.000 1.289 36 Y HN 0.301 nan 8.280 nan 0.000 0.471 37 L N 2.677 124.022 121.223 0.204 0.000 2.362 37 L HA 0.536 4.876 4.340 0.000 0.000 0.275 37 L C -1.253 175.657 176.870 0.066 0.000 0.998 37 L CA -0.783 54.001 54.840 -0.092 0.000 0.820 37 L CB 2.107 43.984 42.059 -0.302 0.000 1.270 37 L HN 0.853 nan 8.230 nan 0.000 0.415 38 Q N 4.523 124.369 119.800 0.077 0.000 2.316 38 Q HA 0.541 4.881 4.340 0.000 0.000 0.264 38 Q C -1.136 174.886 176.000 0.037 0.000 0.987 38 Q CA -0.692 55.181 55.803 0.117 0.000 0.852 38 Q CB 2.321 31.207 28.738 0.247 0.000 1.287 38 Q HN 0.545 nan 8.270 nan 0.000 0.448 39 K N 2.151 122.568 120.400 0.029 0.000 2.385 39 K HA 0.545 4.865 4.320 0.000 0.000 0.248 39 K C -2.591 174.030 176.600 0.034 0.000 0.955 39 K CA -2.100 54.201 56.287 0.024 0.000 0.816 39 K CB 1.624 34.129 32.500 0.008 0.000 1.250 39 K HN 0.333 nan 8.250 nan 0.000 0.434 40 P HA 0.062 nan 4.420 nan 0.000 0.271 40 P C 0.454 177.769 177.300 0.026 0.000 1.216 40 P CA 0.346 63.470 63.100 0.041 0.000 0.771 40 P CB 0.754 32.485 31.700 0.052 0.000 0.864 41 G N 1.193 110.006 108.800 0.021 0.000 2.176 41 G HA2 -0.165 3.795 3.960 0.000 0.000 0.253 41 G HA3 -0.165 3.795 3.960 0.000 0.000 0.253 41 G C -0.070 174.833 174.900 0.006 0.000 0.979 41 G CA 0.324 45.431 45.100 0.012 0.000 0.641 41 G HN 0.853 nan 8.290 nan 0.000 0.530 42 Q N -0.754 119.050 119.800 0.006 0.000 2.553 42 Q HA 0.740 5.080 4.340 0.000 0.000 0.293 42 Q C -0.553 175.445 176.000 -0.003 0.000 1.038 42 Q CA -0.369 55.434 55.803 -0.000 0.000 0.777 42 Q CB 1.154 29.892 28.738 -0.000 0.000 1.487 42 Q HN 0.424 nan 8.270 nan 0.000 0.426 43 S N 0.572 116.265 115.700 -0.011 0.000 2.592 43 S HA 0.395 4.865 4.470 0.000 0.000 0.271 43 S C -2.178 172.415 174.600 -0.012 0.000 1.326 43 S CA -0.787 57.399 58.200 -0.023 0.000 1.024 43 S CB 0.124 63.303 63.200 -0.034 0.000 0.921 43 S HN 0.424 nan 8.310 nan 0.000 0.527 44 P HA 0.107 nan 4.420 nan 0.000 0.266 44 P C -1.153 176.160 177.300 0.021 0.000 1.195 44 P CA 0.097 63.210 63.100 0.022 0.000 0.768 44 P CB 0.220 31.869 31.700 -0.085 0.000 0.838 45 Q N 2.456 122.307 119.800 0.085 0.000 2.331 45 Q HA 0.401 4.741 4.340 0.000 0.000 0.267 45 Q C -1.208 174.873 176.000 0.136 0.000 1.006 45 Q CA -1.073 54.767 55.803 0.060 0.000 0.818 45 Q CB 1.090 29.839 28.738 0.018 0.000 1.276 45 Q HN 0.269 nan 8.270 nan 0.000 0.450 46 L N 4.790 126.082 121.223 0.115 0.000 2.410 46 L HA 0.117 4.457 4.340 0.000 0.000 0.273 46 L C -0.237 176.727 176.870 0.157 0.000 1.152 46 L CA 0.739 55.697 54.840 0.197 0.000 0.855 46 L CB 0.584 42.722 42.059 0.131 0.000 1.129 46 L HN 0.938 nan 8.230 nan 0.000 0.463 47 L N 4.942 126.295 121.223 0.217 0.000 2.347 47 L HA 0.350 4.690 4.340 0.000 0.000 0.196 47 L C 0.170 177.143 176.870 0.171 0.000 1.072 47 L CA 0.250 55.146 54.840 0.094 0.000 0.817 47 L CB 0.145 42.223 42.059 0.031 0.000 1.029 47 L HN 0.464 nan 8.230 nan 0.000 0.478 48 I N -1.043 119.718 120.570 0.318 0.000 2.722 48 I HA 0.270 4.440 4.170 0.000 0.000 0.295 48 I C -1.406 174.957 176.117 0.410 0.000 1.161 48 I CA -0.853 60.627 61.300 0.301 0.000 1.032 48 I CB 2.569 40.741 38.000 0.285 0.000 1.244 48 I HN -0.046 nan 8.210 nan 0.000 0.421 49 Y N 1.822 122.232 120.300 0.183 0.000 2.638 49 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 49 Y C -0.183 175.758 175.900 0.069 0.000 1.084 49 Y CA -1.501 56.693 58.100 0.155 0.000 1.068 49 Y CB 0.910 39.421 38.460 0.085 0.000 1.294 49 Y HN 0.637 nan 8.280 nan 0.000 0.480 50 Q N 2.326 122.157 119.800 0.051 0.000 2.435 50 Q HA -0.335 4.005 4.340 0.000 0.000 0.312 50 Q C 0.525 176.411 176.000 -0.190 0.000 1.333 50 Q CA 1.000 56.697 55.803 -0.178 0.000 0.883 50 Q CB -1.058 27.550 28.738 -0.218 0.000 1.170 50 Q HN 0.996 nan 8.270 nan 0.000 0.443 51 M N -2.293 117.249 119.600 -0.096 0.000 2.828 51 M HA -0.374 4.106 4.480 0.000 0.000 0.155 51 M C 0.631 176.948 176.300 0.028 0.000 0.686 51 M CA 3.041 58.318 55.300 -0.038 0.000 0.593 51 M CB -1.743 30.828 32.600 -0.048 0.000 2.171 51 M HN 0.713 nan 8.290 nan 0.000 0.262 52 S N -1.280 114.381 115.700 -0.066 0.000 2.787 52 S HA 0.459 4.930 4.470 0.000 0.000 0.255 52 S C 0.003 174.529 174.600 -0.123 0.000 1.051 52 S CA -0.020 58.150 58.200 -0.050 0.000 1.124 52 S CB -0.277 62.903 63.200 -0.035 0.000 1.104 52 S HN 0.692 nan 8.310 nan 0.000 0.623 53 N N 2.235 120.752 118.700 -0.305 0.000 2.422 53 N HA 0.468 5.208 4.740 0.000 0.000 0.264 53 N C -0.842 174.497 175.510 -0.284 0.000 1.063 53 N CA -0.352 52.443 53.050 -0.426 0.000 0.959 53 N CB 0.899 38.795 38.487 -0.984 0.000 1.087 53 N HN 0.305 nan 8.380 nan 0.000 0.483 54 L N 1.857 123.044 121.223 -0.059 0.000 2.456 54 L HA 0.290 4.630 4.340 0.000 0.000 0.272 54 L C 0.960 177.946 176.870 0.192 0.000 1.189 54 L CA -0.425 54.454 54.840 0.066 0.000 0.846 54 L CB 0.441 42.543 42.059 0.073 0.000 1.111 54 L HN 0.566 nan 8.230 nan 0.000 0.475 55 A N 2.430 125.392 122.820 0.236 0.000 2.272 55 A HA 0.450 4.770 4.320 0.000 0.000 0.275 55 A C 0.318 177.976 177.584 0.123 0.000 1.096 55 A CA -0.423 51.760 52.037 0.243 0.000 0.822 55 A CB 0.467 19.582 19.000 0.192 0.000 1.088 55 A HN 0.772 nan 8.150 nan 0.000 0.495 56 S N -0.294 115.454 115.700 0.080 0.000 2.552 56 S HA 0.403 4.873 4.470 0.000 0.000 0.289 56 S C 1.186 175.806 174.600 0.033 0.000 1.304 56 S CA 0.245 58.473 58.200 0.047 0.000 1.063 56 S CB 0.354 63.567 63.200 0.022 0.000 0.848 56 S HN 2.576 nan 8.310 nan 0.000 0.499 57 G N 1.171 109.991 108.800 0.033 0.000 2.205 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.261 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.261 57 G C 0.055 174.972 174.900 0.028 0.000 0.980 57 G CA 0.016 45.132 45.100 0.026 0.000 0.632 57 G HN 1.259 nan 8.290 nan 0.000 0.533 58 V N 3.606 123.537 119.914 0.028 0.000 2.432 58 V HA 0.463 4.583 4.120 0.000 0.000 0.271 58 V C -0.953 175.203 176.094 0.103 0.000 1.046 58 V CA -1.248 61.059 62.300 0.013 0.000 0.945 58 V CB 1.244 33.042 31.823 -0.042 0.000 0.992 58 V HN 0.280 nan 8.190 nan 0.000 0.471 59 P HA 0.168 nan 4.420 nan 0.000 0.272 59 P C -0.049 177.390 177.300 0.233 0.000 1.223 59 P CA -0.302 62.917 63.100 0.198 0.000 0.784 59 P CB 0.732 32.556 31.700 0.208 0.000 0.923 60 D N 1.053 121.528 120.400 0.126 0.000 2.352 60 D HA -0.120 4.521 4.640 0.000 0.000 0.232 60 D C 1.300 177.627 176.300 0.046 0.000 1.055 60 D CA 0.317 54.372 54.000 0.091 0.000 0.891 60 D CB -0.422 40.407 40.800 0.049 0.000 0.897 60 D HN 0.418 nan 8.370 nan 0.000 0.529 61 R N -0.253 120.257 120.500 0.017 0.000 2.280 61 R HA 0.013 4.353 4.340 0.000 0.000 0.207 61 R C -0.182 175.949 176.300 -0.282 0.000 1.043 61 R CA 0.144 56.156 56.100 -0.147 0.000 1.006 61 R CB -0.657 29.505 30.300 -0.231 0.000 0.885 61 R HN 0.079 nan 8.270 nan 0.000 0.467 62 F N 2.095 122.021 119.950 -0.040 0.000 2.394 62 F HA 0.282 4.809 4.527 0.000 0.000 0.340 62 F C 0.664 176.419 175.800 -0.075 0.000 1.105 62 F CA -0.210 57.748 58.000 -0.069 0.000 1.124 62 F CB 1.602 40.583 39.000 -0.033 0.000 1.145 62 F HN 0.067 nan 8.300 nan 0.000 0.505 63 S N 1.062 116.778 115.700 0.026 0.000 2.596 63 S HA 0.785 5.255 4.470 0.000 0.000 0.270 63 S C -1.037 173.525 174.600 -0.062 0.000 1.155 63 S CA -0.854 57.343 58.200 -0.006 0.000 0.827 63 S CB 1.854 65.040 63.200 -0.024 0.000 1.130 63 S HN 0.615 nan 8.310 nan 0.000 0.467 64 S N 0.521 116.214 115.700 -0.013 0.000 2.540 64 S HA 0.859 5.329 4.470 0.000 0.000 0.275 64 S C -0.964 173.693 174.600 0.095 0.000 1.123 64 S CA 0.036 58.257 58.200 0.036 0.000 0.907 64 S CB 1.228 64.517 63.200 0.148 0.000 1.081 64 S HN 1.886 nan 8.310 nan 0.000 0.476 65 S N 2.415 118.201 115.700 0.144 0.000 2.638 65 S HA 1.022 5.492 4.470 0.000 0.000 0.274 65 S C -0.106 174.634 174.600 0.232 0.000 1.157 65 S CA -0.212 58.074 58.200 0.143 0.000 0.826 65 S CB 1.143 64.390 63.200 0.078 0.000 1.139 65 S HN 1.848 nan 8.310 nan 0.000 0.474 66 G N 0.390 109.312 108.800 0.203 0.000 2.313 66 G HA2 0.509 4.469 3.960 0.000 0.000 0.296 66 G HA3 0.509 4.469 3.960 0.000 0.000 0.296 66 G C -0.463 174.531 174.900 0.157 0.000 1.356 66 G CA -0.056 45.183 45.100 0.232 0.000 0.833 66 G HN 1.607 nan 8.290 nan 0.000 0.552 67 S N -1.185 114.555 115.700 0.067 0.000 2.495 67 S HA 0.631 5.101 4.470 0.000 0.000 0.273 67 S C 1.845 176.526 174.600 0.134 0.000 1.156 67 S CA 0.736 58.962 58.200 0.044 0.000 1.032 67 S CB 0.846 64.022 63.200 -0.040 0.000 1.160 67 S HN 1.928 nan 8.310 nan 0.000 0.489 68 G N -0.331 108.526 108.800 0.096 0.000 2.572 68 G HA2 0.106 4.066 3.960 0.000 0.000 0.216 68 G HA3 0.106 4.066 3.960 0.000 0.000 0.216 68 G C 1.140 176.146 174.900 0.177 0.000 1.133 68 G CA 1.038 46.247 45.100 0.181 0.000 0.791 68 G HN 0.964 nan 8.290 nan 0.000 0.538 69 T N -3.569 110.888 114.554 -0.161 0.000 2.969 69 T HA 0.260 4.610 4.350 0.000 0.000 0.258 69 T C -0.236 173.885 174.700 -0.964 0.000 0.962 69 T CA -0.132 61.750 62.100 -0.363 0.000 0.903 69 T CB 0.808 69.578 68.868 -0.163 0.000 1.177 69 T HN 0.060 nan 8.240 nan 0.000 0.511 70 D N 0.535 120.267 120.400 -1.114 0.000 2.757 70 D HA 0.632 5.272 4.640 0.000 0.000 0.249 70 D C -1.526 174.316 176.300 -0.764 0.000 1.168 70 D CA -0.412 53.074 54.000 -0.858 0.000 0.870 70 D CB 1.537 42.131 40.800 -0.344 0.000 1.411 70 D HN 0.182 nan 8.370 nan 0.000 0.525 71 F N 0.216 120.221 119.950 0.092 0.000 2.588 71 F HA 0.708 5.235 4.527 0.000 0.000 0.314 71 F C 0.020 175.962 175.800 0.235 0.000 1.069 71 F CA -0.856 57.248 58.000 0.174 0.000 0.931 71 F CB 2.242 41.371 39.000 0.214 0.000 1.260 71 F HN -0.013 nan 8.300 nan 0.000 0.465 72 T N 2.606 117.409 114.554 0.414 0.000 2.971 72 T HA 0.489 4.839 4.350 0.000 0.000 0.304 72 T C -1.510 173.214 174.700 0.039 0.000 1.038 72 T CA -0.431 61.801 62.100 0.219 0.000 1.007 72 T CB 1.796 70.712 68.868 0.081 0.000 1.055 72 T HN 0.525 nan 8.240 nan 0.000 0.451 73 L N 3.744 124.761 121.223 -0.343 0.000 2.292 73 L HA 0.630 4.970 4.340 0.000 0.000 0.284 73 L C -0.219 176.406 176.870 -0.408 0.000 1.065 73 L CA -0.030 54.386 54.840 -0.708 0.000 0.806 73 L CB 0.416 41.550 42.059 -1.543 0.000 1.175 73 L HN 0.534 nan 8.230 nan 0.000 0.431 74 R N 5.718 126.040 120.500 -0.297 0.000 2.637 74 R HA 0.657 4.997 4.340 0.000 0.000 0.291 74 R C -1.236 174.888 176.300 -0.293 0.000 0.963 74 R CA -0.732 55.222 56.100 -0.243 0.000 0.901 74 R CB 1.897 32.101 30.300 -0.159 0.000 1.160 74 R HN 0.611 nan 8.270 nan 0.000 0.457 75 I N 1.988 122.351 120.570 -0.345 0.000 2.410 75 I HA 0.182 4.352 4.170 0.000 0.000 0.286 75 I C 0.159 176.074 176.117 -0.335 0.000 1.009 75 I CA -0.641 60.366 61.300 -0.489 0.000 1.111 75 I CB 1.933 39.578 38.000 -0.593 0.000 1.262 75 I HN 0.608 nan 8.210 nan 0.000 0.443 76 S N 6.293 121.813 115.700 -0.301 0.000 2.565 76 S HA 0.458 4.928 4.470 0.000 0.000 0.274 76 S C 0.472 174.953 174.600 -0.198 0.000 1.309 76 S CA -0.631 57.450 58.200 -0.199 0.000 1.043 76 S CB 1.125 64.237 63.200 -0.147 0.000 0.939 76 S HN 0.662 nan 8.310 nan 0.000 0.504 77 R N 0.287 120.702 120.500 -0.143 0.000 3.152 77 R HA -0.104 4.236 4.340 0.000 0.000 0.252 77 R C -0.624 175.599 176.300 -0.127 0.000 0.930 77 R CA 0.243 56.275 56.100 -0.113 0.000 0.642 77 R CB -2.796 27.450 30.300 -0.090 0.000 1.205 77 R HN 0.651 nan 8.270 nan 0.000 0.452 78 V N 1.488 121.324 119.914 -0.131 0.000 2.788 78 V HA -0.079 4.042 4.120 0.000 0.000 0.307 78 V C 1.357 177.412 176.094 -0.066 0.000 1.069 78 V CA 0.848 63.078 62.300 -0.117 0.000 1.173 78 V CB 0.691 32.456 31.823 -0.098 0.000 0.925 78 V HN 0.305 nan 8.190 nan 0.000 0.492 79 E N 2.269 122.447 120.200 -0.036 0.000 2.263 79 E HA 0.578 4.928 4.350 0.000 0.000 0.264 79 E C 0.867 177.475 176.600 0.014 0.000 0.923 79 E CA -0.309 56.087 56.400 -0.008 0.000 0.802 79 E CB 1.812 31.519 29.700 0.011 0.000 1.228 79 E HN 0.634 nan 8.360 nan 0.000 0.417 80 A N 1.924 124.746 122.820 0.003 0.000 1.948 80 A HA -0.229 4.091 4.320 0.000 0.000 0.220 80 A C 1.784 179.383 177.584 0.025 0.000 1.177 80 A CA 1.855 53.892 52.037 0.000 0.000 0.636 80 A CB -0.527 18.462 19.000 -0.019 0.000 0.815 80 A HN 0.716 nan 8.150 nan 0.000 0.449 81 E N 0.197 120.422 120.200 0.041 0.000 2.478 81 E HA -0.157 4.193 4.350 0.000 0.000 0.198 81 E C 0.063 176.727 176.600 0.106 0.000 1.046 81 E CA 1.078 57.513 56.400 0.058 0.000 0.870 81 E CB -0.506 29.227 29.700 0.055 0.000 0.818 81 E HN 0.531 nan 8.360 nan 0.000 0.527 82 D N 1.221 121.708 120.400 0.146 0.000 2.363 82 D HA -0.000 4.640 4.640 0.000 0.000 0.220 82 D C 0.674 177.135 176.300 0.269 0.000 0.994 82 D CA 0.092 54.249 54.000 0.262 0.000 0.890 82 D CB 0.172 41.127 40.800 0.258 0.000 0.906 82 D HN 0.044 nan 8.370 nan 0.000 0.530 83 V N -0.095 119.914 119.914 0.159 0.000 2.872 83 V HA 0.444 4.564 4.120 0.000 0.000 0.307 83 V C 0.772 176.939 176.094 0.122 0.000 1.072 83 V CA 1.241 63.632 62.300 0.153 0.000 1.148 83 V CB 0.788 32.658 31.823 0.079 0.000 0.954 83 V HN 0.442 nan 8.190 nan 0.000 0.490 84 G N 4.068 112.945 108.800 0.128 0.000 2.352 84 G HA2 0.259 4.219 3.960 0.000 0.000 0.283 84 G HA3 0.259 4.219 3.960 0.000 0.000 0.283 84 G C -1.550 173.362 174.900 0.020 0.000 1.308 84 G CA -0.156 44.956 45.100 0.021 0.000 0.892 84 G HN 1.031 nan 8.290 nan 0.000 0.504 85 V N 0.741 120.610 119.914 -0.074 0.000 2.409 85 V HA 0.555 4.675 4.120 0.000 0.000 0.291 85 V C -1.096 174.858 176.094 -0.234 0.000 1.020 85 V CA -0.638 61.605 62.300 -0.095 0.000 0.848 85 V CB 1.039 32.812 31.823 -0.084 0.000 0.990 85 V HN 0.570 nan 8.190 nan 0.000 0.430 86 Y N 4.344 124.546 120.300 -0.165 0.000 2.341 86 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 86 Y C -0.311 175.455 175.900 -0.224 0.000 0.997 86 Y CA -0.455 57.604 58.100 -0.070 0.000 1.149 86 Y CB 1.012 39.489 38.460 0.027 0.000 1.171 86 Y HN 0.531 nan 8.280 nan 0.000 0.494 87 Y N 2.201 122.431 120.300 -0.117 0.000 2.377 87 Y HA 0.474 5.024 4.550 0.000 0.000 0.339 87 Y C 0.327 176.018 175.900 -0.348 0.000 1.011 87 Y CA -1.299 56.579 58.100 -0.369 0.000 1.093 87 Y CB 1.121 38.956 38.460 -1.041 0.000 1.201 87 Y HN 0.708 nan 8.280 nan 0.000 0.455 88 c N 1.106 119.514 118.600 -0.320 0.000 2.351 88 c HA 1.015 5.585 4.570 0.000 0.000 0.359 88 c C 0.124 173.905 174.090 -0.515 0.000 1.193 88 c CA -0.578 55.266 56.329 -0.808 0.000 2.270 88 c CB 0.203 42.061 42.510 -1.086 0.000 2.369 88 c HN 1.037 nan 8.230 nan 0.000 0.553 89 A N 1.987 124.363 122.820 -0.740 0.000 2.586 89 A HA 0.798 5.118 4.320 0.000 0.000 0.290 89 A C -1.410 175.787 177.584 -0.645 0.000 1.086 89 A CA -0.598 51.054 52.037 -0.642 0.000 0.665 89 A CB 1.300 19.939 19.000 -0.602 0.000 1.279 89 A HN 1.210 nan 8.150 nan 0.000 0.423 90 Q N 0.265 119.868 119.800 -0.328 0.000 2.365 90 Q HA 0.642 4.982 4.340 0.000 0.000 0.269 90 Q C -0.712 175.356 176.000 0.113 0.000 1.061 90 Q CA -0.513 55.238 55.803 -0.087 0.000 0.816 90 Q CB 1.403 30.088 28.738 -0.089 0.000 1.325 90 Q HN 0.609 nan 8.270 nan 0.000 0.446 91 N N 2.809 121.644 118.700 0.225 0.000 2.497 91 N HA 0.079 4.819 4.740 0.000 0.000 0.284 91 N C -0.487 175.027 175.510 0.006 0.000 1.459 91 N CA -0.305 52.823 53.050 0.131 0.000 0.899 91 N CB 0.356 38.914 38.487 0.118 0.000 1.316 91 N HN 0.633 nan 8.380 nan 0.000 0.500 92 L N 0.663 121.887 121.223 0.002 0.000 2.127 92 L HA 0.257 4.597 4.340 0.000 0.000 0.203 92 L C 0.384 177.165 176.870 -0.149 0.000 1.080 92 L CA 1.422 56.194 54.840 -0.114 0.000 0.768 92 L CB -0.023 42.046 42.059 0.017 0.000 0.924 92 L HN 0.448 nan 8.230 nan 0.000 0.444 93 E N -1.466 118.681 120.200 -0.089 0.000 2.430 93 E HA 0.329 4.679 4.350 0.000 0.000 0.279 93 E C -1.237 175.323 176.600 -0.067 0.000 1.003 93 E CA -0.874 55.479 56.400 -0.080 0.000 0.801 93 E CB 0.813 30.477 29.700 -0.058 0.000 1.313 93 E HN 0.028 nan 8.360 nan 0.000 0.459 94 L N 0.989 122.178 121.223 -0.057 0.000 2.418 94 L HA 0.418 4.758 4.340 0.000 0.000 0.265 94 L C -1.953 174.895 176.870 -0.037 0.000 1.143 94 L CA -1.945 52.867 54.840 -0.045 0.000 0.809 94 L CB 0.033 42.071 42.059 -0.035 0.000 1.124 94 L HN 0.463 nan 8.230 nan 0.000 0.456 95 P HA 0.186 nan 4.420 nan 0.000 0.271 95 P C -2.522 174.736 177.300 -0.070 0.000 1.218 95 P CA -1.037 62.045 63.100 -0.031 0.000 0.780 95 P CB -0.088 31.605 31.700 -0.011 0.000 0.901 96 P HA 0.110 nan 4.420 nan 0.000 0.268 96 P C -0.425 176.646 177.300 -0.381 0.000 1.204 96 P CA 0.173 63.140 63.100 -0.222 0.000 0.768 96 P CB 0.308 31.933 31.700 -0.126 0.000 0.842 97 T N -0.090 114.107 114.554 -0.595 0.000 2.906 97 T HA 0.799 5.149 4.350 0.000 0.000 0.295 97 T C -1.034 173.187 174.700 -0.798 0.000 1.061 97 T CA -0.694 61.088 62.100 -0.529 0.000 1.000 97 T CB 0.930 69.687 68.868 -0.185 0.000 1.103 97 T HN 0.063 nan 8.240 nan 0.000 0.486 98 F N -0.210 119.756 119.950 0.026 0.000 2.588 98 F HA 0.702 5.229 4.527 0.000 0.000 0.310 98 F C 0.885 176.710 175.800 0.040 0.000 1.082 98 F CA -0.970 57.051 58.000 0.035 0.000 0.929 98 F CB 1.962 41.017 39.000 0.093 0.000 1.254 98 F HN 1.031 nan 8.300 nan 0.000 0.455 99 G N 0.046 108.959 108.800 0.190 0.000 2.634 99 G HA2 0.403 4.363 3.960 0.000 0.000 0.255 99 G HA3 0.403 4.363 3.960 0.000 0.000 0.255 99 G C 0.865 175.907 174.900 0.237 0.000 1.205 99 G CA -0.224 44.956 45.100 0.133 0.000 0.884 99 G HN 0.987 nan 8.290 nan 0.000 0.549 100 G N -1.332 107.538 108.800 0.117 0.000 2.920 100 G HA2 0.491 4.451 3.960 0.000 0.000 0.208 100 G HA3 0.491 4.451 3.960 0.000 0.000 0.208 100 G C 0.945 175.822 174.900 -0.038 0.000 1.159 100 G CA 0.859 46.028 45.100 0.115 0.000 0.784 100 G HN 1.931 nan 8.290 nan 0.000 0.535 101 G N -1.283 107.316 108.800 -0.335 0.000 2.777 101 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 101 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 101 G C -0.516 174.113 174.900 -0.451 0.000 1.177 101 G CA -0.370 44.175 45.100 -0.925 0.000 0.775 101 G HN 0.585 nan 8.290 nan 0.000 0.613 102 T N 2.340 116.692 114.554 -0.338 0.000 2.809 102 T HA 0.499 4.849 4.350 0.000 0.000 0.284 102 T C 0.387 175.036 174.700 -0.085 0.000 0.992 102 T CA -0.584 61.414 62.100 -0.170 0.000 0.957 102 T CB 1.584 70.433 68.868 -0.031 0.000 0.942 102 T HN 0.741 nan 8.240 nan 0.000 0.439 103 K N 3.285 123.616 120.400 -0.117 0.000 2.339 103 K HA 0.371 4.691 4.320 0.000 0.000 0.286 103 K C -0.467 176.234 176.600 0.168 0.000 1.050 103 K CA -0.680 55.636 56.287 0.049 0.000 0.956 103 K CB 0.388 32.938 32.500 0.082 0.000 0.990 103 K HN 0.370 nan 8.250 nan 0.000 0.475 104 L N 4.288 125.648 121.223 0.228 0.000 2.276 104 L HA 0.266 4.607 4.340 0.000 0.000 0.286 104 L C -0.933 176.052 176.870 0.193 0.000 1.061 104 L CA 0.456 55.412 54.840 0.193 0.000 0.807 104 L CB 1.049 43.247 42.059 0.231 0.000 1.177 104 L HN 0.685 nan 8.230 nan 0.000 0.429 105 E N 5.526 125.831 120.200 0.174 0.000 2.210 105 E HA 0.422 4.772 4.350 0.000 0.000 0.266 105 E C -0.982 175.708 176.600 0.149 0.000 0.883 105 E CA -0.590 55.927 56.400 0.194 0.000 0.761 105 E CB 2.201 32.037 29.700 0.226 0.000 1.156 105 E HN 0.543 nan 8.360 nan 0.000 0.412 106 I N 2.877 123.531 120.570 0.140 0.000 2.396 106 I HA 0.168 4.338 4.170 0.000 0.000 0.292 106 I C 0.211 176.389 176.117 0.102 0.000 0.999 106 I CA -0.397 60.949 61.300 0.077 0.000 1.310 106 I CB 0.996 39.006 38.000 0.016 0.000 1.404 106 I HN 0.269 nan 8.210 nan 0.000 0.496 107 K N 7.781 128.205 120.400 0.040 0.000 2.183 107 K HA 0.569 4.889 4.320 0.000 0.000 0.274 107 K C -0.641 175.846 176.600 -0.187 0.000 1.009 107 K CA -0.510 55.785 56.287 0.013 0.000 0.888 107 K CB 1.047 33.584 32.500 0.062 0.000 1.078 107 K HN 0.736 nan 8.250 nan 0.000 0.459 108 R N 1.738 121.935 120.500 -0.505 0.000 2.810 108 R HA 0.626 4.966 4.340 0.000 0.000 0.266 108 R C -1.250 174.791 176.300 -0.432 0.000 1.061 108 R CA -1.109 54.709 56.100 -0.471 0.000 0.943 108 R CB 0.553 30.548 30.300 -0.509 0.000 1.237 108 R HN 0.466 nan 8.270 nan 0.000 0.459 109 A N 0.934 123.624 122.820 -0.217 0.000 2.445 109 A HA 0.212 4.532 4.320 0.000 0.000 0.242 109 A C -0.611 177.015 177.584 0.069 0.000 1.075 109 A CA -0.200 51.809 52.037 -0.047 0.000 0.777 109 A CB -0.161 18.831 19.000 -0.014 0.000 1.013 109 A HN 0.648 nan 8.150 nan 0.000 0.493 110 D N 0.376 120.900 120.400 0.207 0.000 2.443 110 D HA 0.438 5.078 4.640 0.000 0.000 0.239 110 D C 0.099 176.559 176.300 0.266 0.000 1.136 110 D CA 1.490 55.691 54.000 0.335 0.000 0.879 110 D CB 0.865 41.816 40.800 0.251 0.000 1.195 110 D HN 0.763 nan 8.370 nan 0.000 0.443 111 A N 0.988 124.016 122.820 0.345 0.000 2.408 111 A HA 0.673 4.993 4.320 0.000 0.000 0.295 111 A C -0.356 177.352 177.584 0.206 0.000 1.040 111 A CA -0.678 51.500 52.037 0.234 0.000 0.707 111 A CB 1.383 20.500 19.000 0.193 0.000 1.235 111 A HN 0.558 nan 8.150 nan 0.000 0.418 112 A N 3.596 126.494 122.820 0.130 0.000 2.366 112 A HA 0.727 5.047 4.320 0.000 0.000 0.249 112 A C -2.249 175.337 177.584 0.004 0.000 1.084 112 A CA -1.220 50.835 52.037 0.030 0.000 0.794 112 A CB -0.332 18.704 19.000 0.061 0.000 1.034 112 A HN 0.602 nan 8.150 nan 0.000 0.491 113 P HA 0.196 nan 4.420 nan 0.000 0.275 113 P C -0.552 176.779 177.300 0.052 0.000 1.228 113 P CA 0.035 63.166 63.100 0.051 0.000 0.786 113 P CB 0.611 32.267 31.700 -0.073 0.000 0.927 114 T N 2.108 116.718 114.554 0.093 0.000 2.729 114 T HA 0.277 4.627 4.350 0.000 0.000 0.296 114 T C 0.202 174.957 174.700 0.091 0.000 0.928 114 T CA -0.235 61.910 62.100 0.075 0.000 1.045 114 T CB 0.183 69.098 68.868 0.078 0.000 0.902 114 T HN 0.100 nan 8.240 nan 0.000 0.500 115 V N 3.737 123.681 119.914 0.051 0.000 2.398 115 V HA 0.550 4.670 4.120 0.000 0.000 0.286 115 V C 0.058 176.166 176.094 0.023 0.000 1.026 115 V CA -0.627 61.695 62.300 0.036 0.000 0.868 115 V CB 1.698 33.502 31.823 -0.031 0.000 0.982 115 V HN 0.925 nan 8.190 nan 0.000 0.443 116 S N 5.053 120.787 115.700 0.056 0.000 2.538 116 S HA 0.678 5.148 4.470 0.000 0.000 0.288 116 S C -0.656 173.814 174.600 -0.217 0.000 1.108 116 S CA -0.415 57.740 58.200 -0.076 0.000 0.971 116 S CB 1.924 65.167 63.200 0.071 0.000 1.041 116 S HN 0.669 nan 8.310 nan 0.000 0.483 117 I N 2.910 123.234 120.570 -0.410 0.000 2.493 117 I HA 0.644 4.814 4.170 0.000 0.000 0.298 117 I C -1.851 173.905 176.117 -0.601 0.000 0.998 117 I CA -1.062 60.080 61.300 -0.265 0.000 1.137 117 I CB 0.935 38.948 38.000 0.021 0.000 1.310 117 I HN 0.558 nan 8.210 nan 0.000 0.445 118 F N 7.229 127.239 119.950 0.100 0.000 2.539 118 F HA 0.528 5.055 4.527 0.000 0.000 0.318 118 F C -2.257 173.512 175.800 -0.053 0.000 1.135 118 F CA -2.191 55.795 58.000 -0.023 0.000 0.915 118 F CB 1.415 40.364 39.000 -0.085 0.000 1.176 118 F HN 0.249 nan 8.300 nan 0.000 0.440 119 P HA 0.222 nan 4.420 nan 0.000 0.274 119 P C -2.678 174.504 177.300 -0.197 0.000 1.246 119 P CA -1.691 61.173 63.100 -0.394 0.000 0.795 119 P CB -0.076 31.136 31.700 -0.813 0.000 1.006 120 P HA -0.012 nan 4.420 nan 0.000 0.262 120 P C 0.263 177.438 177.300 -0.209 0.000 1.182 120 P CA 0.416 63.325 63.100 -0.317 0.000 0.761 120 P CB -0.127 31.220 31.700 -0.588 0.000 0.795 121 S N 1.381 116.992 115.700 -0.148 0.000 2.579 121 S HA 0.068 4.538 4.470 0.000 0.000 0.275 121 S C 1.516 176.062 174.600 -0.091 0.000 1.345 121 S CA 0.128 58.268 58.200 -0.100 0.000 1.031 121 S CB 0.307 63.458 63.200 -0.082 0.000 0.892 121 S HN 0.484 nan 8.310 nan 0.000 0.529 122 S N 1.628 117.291 115.700 -0.060 0.000 2.383 122 S HA -0.224 4.246 4.470 0.000 0.000 0.229 122 S C 1.405 175.979 174.600 -0.043 0.000 1.030 122 S CA 1.354 59.529 58.200 -0.042 0.000 1.002 122 S CB -0.878 62.307 63.200 -0.024 0.000 0.829 122 S HN 0.861 nan 8.310 nan 0.000 0.467 123 E N 1.120 121.293 120.200 -0.045 0.000 2.110 123 E HA -0.210 4.140 4.350 0.000 0.000 0.193 123 E C 2.341 178.912 176.600 -0.049 0.000 0.988 123 E CA 1.276 57.652 56.400 -0.041 0.000 0.804 123 E CB -0.208 29.469 29.700 -0.039 0.000 0.745 123 E HN 0.738 nan 8.360 nan 0.000 0.458 124 Q N 0.656 120.416 119.800 -0.068 0.000 2.083 124 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 124 Q C 2.222 178.177 176.000 -0.075 0.000 0.969 124 Q CA 0.715 56.471 55.803 -0.077 0.000 0.838 124 Q CB 0.085 28.759 28.738 -0.107 0.000 0.900 124 Q HN 0.275 nan 8.270 nan 0.000 0.436 125 L N 0.653 121.828 121.223 -0.081 0.000 2.083 125 L HA -0.176 4.164 4.340 0.000 0.000 0.209 125 L C 2.709 179.561 176.870 -0.030 0.000 1.083 125 L CA 1.645 56.449 54.840 -0.060 0.000 0.752 125 L CB -0.820 41.211 42.059 -0.047 0.000 0.899 125 L HN 0.439 nan 8.230 nan 0.000 0.433 126 T N -3.431 111.107 114.554 -0.027 0.000 2.849 126 T HA -0.166 4.184 4.350 0.000 0.000 0.270 126 T C 1.671 176.360 174.700 -0.017 0.000 1.066 126 T CA 1.348 63.438 62.100 -0.017 0.000 1.130 126 T CB -0.465 68.394 68.868 -0.016 0.000 0.864 126 T HN 0.438 nan 8.240 nan 0.000 0.481 127 S N 0.007 115.693 115.700 -0.024 0.000 2.597 127 S HA 0.509 4.979 4.470 0.000 0.000 0.224 127 S C 1.687 176.274 174.600 -0.021 0.000 0.955 127 S CA 0.131 58.318 58.200 -0.022 0.000 0.933 127 S CB -0.445 62.739 63.200 -0.026 0.000 0.788 127 S HN 1.254 nan 8.310 nan 0.000 0.488 128 G N 0.033 108.821 108.800 -0.020 0.000 2.148 128 G HA2 -0.105 3.855 3.960 0.000 0.000 0.254 128 G HA3 -0.105 3.855 3.960 0.000 0.000 0.254 128 G C 0.335 175.221 174.900 -0.024 0.000 0.981 128 G CA -0.203 44.889 45.100 -0.013 0.000 0.670 128 G HN 1.128 nan 8.290 nan 0.000 0.528 129 G N -1.072 107.700 108.800 -0.046 0.000 2.441 129 G HA2 0.861 4.822 3.960 0.000 0.000 0.334 129 G HA3 0.861 4.822 3.960 0.000 0.000 0.334 129 G C -0.270 174.559 174.900 -0.118 0.000 1.161 129 G CA -0.117 44.943 45.100 -0.068 0.000 0.935 129 G HN 1.682 nan 8.290 nan 0.000 0.488 130 A N 0.699 123.427 122.820 -0.154 0.000 2.679 130 A HA 0.659 4.979 4.320 0.000 0.000 0.288 130 A C -0.339 177.081 177.584 -0.273 0.000 1.160 130 A CA -0.435 51.427 52.037 -0.291 0.000 0.763 130 A CB 0.980 19.770 19.000 -0.349 0.000 1.270 130 A HN 0.657 nan 8.150 nan 0.000 0.417 131 S N 1.029 116.574 115.700 -0.258 0.000 2.433 131 S HA 0.582 5.052 4.470 0.000 0.000 0.310 131 S C -0.098 174.373 174.600 -0.214 0.000 1.097 131 S CA -0.453 57.619 58.200 -0.213 0.000 1.103 131 S CB 1.362 64.471 63.200 -0.153 0.000 0.992 131 S HN 0.628 nan 8.310 nan 0.000 0.469 132 V N 4.152 123.936 119.914 -0.216 0.000 2.398 132 V HA 0.526 4.646 4.120 0.000 0.000 0.286 132 V C -0.209 175.915 176.094 0.050 0.000 1.026 132 V CA -0.649 61.616 62.300 -0.059 0.000 0.868 132 V CB 1.486 33.284 31.823 -0.040 0.000 0.982 132 V HN 0.630 nan 8.190 nan 0.000 0.443 133 V N 3.662 123.701 119.914 0.207 0.000 2.555 133 V HA 0.475 4.595 4.120 0.000 0.000 0.302 133 V C -0.376 175.872 176.094 0.257 0.000 1.038 133 V CA -0.476 61.911 62.300 0.146 0.000 0.887 133 V CB 1.921 33.665 31.823 -0.131 0.000 0.991 133 V HN 1.011 nan 8.190 nan 0.000 0.434 134 c N 6.016 124.728 118.600 0.186 0.000 2.364 134 c HA 0.734 5.304 4.570 0.000 0.000 0.324 134 c C -0.768 173.331 174.090 0.014 0.000 1.234 134 c CA -0.684 55.669 56.329 0.040 0.000 1.417 134 c CB -0.092 42.341 42.510 -0.128 0.000 2.101 134 c HN 0.669 nan 8.230 nan 0.000 0.466 135 F N 5.567 125.640 119.950 0.206 0.000 2.404 135 F HA 0.686 5.213 4.527 0.000 0.000 0.339 135 F C 0.007 175.870 175.800 0.105 0.000 1.105 135 F CA -0.925 57.170 58.000 0.158 0.000 1.087 135 F CB 1.242 40.366 39.000 0.207 0.000 1.143 135 F HN 0.261 nan 8.300 nan 0.000 0.491 136 L N 4.530 125.944 121.223 0.319 0.000 2.401 136 L HA 0.415 4.755 4.340 0.000 0.000 0.263 136 L C -0.681 176.425 176.870 0.393 0.000 1.004 136 L CA -0.305 54.677 54.840 0.237 0.000 0.881 136 L CB 0.668 42.788 42.059 0.102 0.000 1.219 136 L HN 0.430 nan 8.230 nan 0.000 0.441 137 N N 1.726 120.605 118.700 0.298 0.000 2.370 137 N HA 0.401 5.141 4.740 0.000 0.000 0.303 137 N C -0.272 175.342 175.510 0.173 0.000 1.103 137 N CA -0.834 52.336 53.050 0.201 0.000 0.848 137 N CB 1.362 39.904 38.487 0.091 0.000 1.235 137 N HN 0.395 nan 8.380 nan 0.000 0.496 138 N N -0.314 118.399 118.700 0.022 0.000 2.714 138 N HA -0.214 4.526 4.740 0.000 0.000 0.253 138 N C -1.257 174.291 175.510 0.063 0.000 1.024 138 N CA 0.622 53.660 53.050 -0.019 0.000 0.726 138 N CB -1.636 36.857 38.487 0.010 0.000 0.908 138 N HN 0.466 nan 8.380 nan 0.000 0.542 139 F N -1.955 118.040 119.950 0.075 0.000 2.483 139 F HA 0.824 5.351 4.527 0.000 0.000 0.329 139 F C -0.165 175.802 175.800 0.278 0.000 1.064 139 F CA -1.453 56.561 58.000 0.024 0.000 0.986 139 F CB 1.190 40.014 39.000 -0.294 0.000 1.218 139 F HN 0.028 nan 8.300 nan 0.000 0.484 140 Y N 2.747 123.295 120.300 0.413 0.000 2.442 140 Y HA 0.499 5.049 4.550 0.000 0.000 0.330 140 Y C -2.931 173.273 175.900 0.507 0.000 1.100 140 Y CA -2.356 56.009 58.100 0.443 0.000 1.034 140 Y CB 2.417 41.031 38.460 0.258 0.000 1.285 140 Y HN 0.518 nan 8.280 nan 0.000 0.440 141 P HA 0.169 nan 4.420 nan 0.000 0.289 141 P C -0.427 176.827 177.300 -0.076 0.000 1.299 141 P CA -0.206 62.450 63.100 -0.739 0.000 0.766 141 P CB 1.049 32.390 31.700 -0.598 0.000 1.226 142 K N -1.030 119.123 120.400 -0.411 0.000 2.432 142 K HA 0.036 4.356 4.320 0.000 0.000 0.196 142 K C -0.140 176.486 176.600 0.043 0.000 1.038 142 K CA 0.675 56.711 56.287 -0.419 0.000 0.986 142 K CB -0.325 31.438 32.500 -1.229 0.000 0.782 142 K HN 0.254 nan 8.250 nan 0.000 0.485 143 D N 1.723 122.099 120.400 -0.040 0.000 2.312 143 D HA 0.251 4.891 4.640 0.000 0.000 0.252 143 D C -0.437 175.876 176.300 0.021 0.000 1.150 143 D CA 0.106 54.080 54.000 -0.043 0.000 0.870 143 D CB 1.482 42.204 40.800 -0.129 0.000 1.153 143 D HN 0.206 nan 8.370 nan 0.000 0.457 144 I N 1.589 122.174 120.570 0.024 0.000 3.004 144 I HA 0.264 4.434 4.170 0.000 0.000 0.305 144 I C -1.732 174.393 176.117 0.014 0.000 1.312 144 I CA -0.699 60.573 61.300 -0.048 0.000 0.992 144 I CB 2.704 40.459 38.000 -0.410 0.000 1.282 144 I HN 0.137 nan 8.210 nan 0.000 0.449 145 N N 3.579 122.268 118.700 -0.019 0.000 2.242 145 N HA 0.623 5.363 4.740 0.000 0.000 0.292 145 N C -2.081 173.414 175.510 -0.025 0.000 1.125 145 N CA -0.343 52.718 53.050 0.018 0.000 0.783 145 N CB 2.652 41.147 38.487 0.013 0.000 1.558 145 N HN 0.380 nan 8.380 nan 0.000 0.472 146 V N 2.294 122.206 119.914 -0.003 0.000 2.604 146 V HA 0.619 4.739 4.120 0.000 0.000 0.305 146 V C -1.049 175.013 176.094 -0.054 0.000 1.043 146 V CA -0.486 61.768 62.300 -0.077 0.000 0.888 146 V CB 1.360 33.128 31.823 -0.093 0.000 0.995 146 V HN 0.642 nan 8.190 nan 0.000 0.429 147 K N 5.029 125.347 120.400 -0.137 0.000 2.427 147 K HA 0.463 4.783 4.320 0.000 0.000 0.252 147 K C -1.920 174.596 176.600 -0.140 0.000 0.931 147 K CA -0.393 55.859 56.287 -0.058 0.000 0.793 147 K CB 2.318 34.799 32.500 -0.032 0.000 1.211 147 K HN 0.639 nan 8.250 nan 0.000 0.426 148 W N 2.507 123.799 121.300 -0.014 0.000 2.478 148 W HA 0.386 5.046 4.660 0.000 0.000 0.318 148 W C -0.092 176.398 176.519 -0.049 0.000 1.062 148 W CA -0.541 56.792 57.345 -0.019 0.000 1.210 148 W CB 1.334 30.797 29.460 0.005 0.000 1.325 148 W HN 0.113 nan 8.180 nan 0.000 0.496 149 K N 4.537 125.033 120.400 0.160 0.000 2.376 149 K HA 0.556 4.876 4.320 0.000 0.000 0.257 149 K C -0.961 175.603 176.600 -0.060 0.000 0.939 149 K CA -0.844 55.452 56.287 0.015 0.000 0.809 149 K CB 2.107 34.581 32.500 -0.043 0.000 1.121 149 K HN 0.386 nan 8.250 nan 0.000 0.425 150 I N 3.074 123.530 120.570 -0.189 0.000 2.382 150 I HA 0.079 4.249 4.170 0.000 0.000 0.286 150 I C -0.448 175.416 176.117 -0.422 0.000 1.002 150 I CA -0.473 60.551 61.300 -0.461 0.000 1.135 150 I CB 1.442 39.116 38.000 -0.544 0.000 1.288 150 I HN 0.659 nan 8.210 nan 0.000 0.448 151 D N 5.570 125.733 120.400 -0.396 0.000 2.686 151 D HA -0.212 4.428 4.640 0.000 0.000 0.235 151 D C 1.179 177.381 176.300 -0.162 0.000 1.160 151 D CA 1.520 55.380 54.000 -0.234 0.000 0.645 151 D CB -0.946 39.746 40.800 -0.180 0.000 1.039 151 D HN 1.146 nan 8.370 nan 0.000 0.423 152 G N -1.321 107.389 108.800 -0.150 0.000 2.212 152 G HA2 -0.326 3.634 3.960 0.000 0.000 0.266 152 G HA3 -0.326 3.634 3.960 0.000 0.000 0.266 152 G C 0.372 175.220 174.900 -0.087 0.000 0.978 152 G CA 0.535 45.574 45.100 -0.101 0.000 0.632 152 G HN 0.580 nan 8.290 nan 0.000 0.537 153 S N 0.607 116.241 115.700 -0.110 0.000 2.433 153 S HA 0.495 4.966 4.470 0.000 0.000 0.310 153 S C 0.127 174.685 174.600 -0.070 0.000 1.097 153 S CA -0.396 57.753 58.200 -0.086 0.000 1.103 153 S CB 1.860 64.996 63.200 -0.106 0.000 0.992 153 S HN 0.552 nan 8.310 nan 0.000 0.469 154 E N 1.955 122.136 120.200 -0.032 0.000 2.653 154 E HA -0.056 4.294 4.350 0.000 0.000 0.264 154 E C -0.020 176.585 176.600 0.008 0.000 0.949 154 E CA 0.321 56.724 56.400 0.004 0.000 0.953 154 E CB 0.428 30.133 29.700 0.008 0.000 0.925 154 E HN 0.387 nan 8.360 nan 0.000 0.475 155 R N 2.937 123.471 120.500 0.058 0.000 2.532 155 R HA 0.166 4.506 4.340 0.000 0.000 0.297 155 R C -0.273 176.080 176.300 0.088 0.000 0.984 155 R CA -0.136 55.993 56.100 0.049 0.000 0.884 155 R CB 1.107 31.428 30.300 0.036 0.000 1.182 155 R HN 0.679 nan 8.270 nan 0.000 0.442 156 Q N 1.565 121.397 119.800 0.053 0.000 2.548 156 Q HA 0.256 4.596 4.340 0.000 0.000 0.230 156 Q C -0.209 175.808 176.000 0.027 0.000 0.899 156 Q CA -0.164 55.678 55.803 0.064 0.000 0.936 156 Q CB 0.290 29.064 28.738 0.060 0.000 1.114 156 Q HN 0.511 nan 8.270 nan 0.000 0.606 157 N N 0.602 119.308 118.700 0.010 0.000 2.374 157 N HA 0.107 4.847 4.740 0.000 0.000 0.241 157 N C 0.779 176.266 175.510 -0.039 0.000 1.262 157 N CA 1.591 54.639 53.050 -0.004 0.000 0.880 157 N CB 0.308 38.795 38.487 0.001 0.000 1.105 157 N HN 0.462 nan 8.380 nan 0.000 0.438 158 G N -1.014 107.762 108.800 -0.040 0.000 2.189 158 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 158 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 158 G C -0.183 174.641 174.900 -0.126 0.000 0.975 158 G CA 0.480 45.534 45.100 -0.076 0.000 0.644 158 G HN 0.480 nan 8.290 nan 0.000 0.537 159 V N 1.473 121.326 119.914 -0.102 0.000 2.432 159 V HA 0.667 4.787 4.120 0.000 0.000 0.275 159 V C 0.592 176.677 176.094 -0.014 0.000 1.043 159 V CA -0.298 61.942 62.300 -0.101 0.000 0.925 159 V CB 1.522 33.338 31.823 -0.012 0.000 0.985 159 V HN 0.312 nan 8.190 nan 0.000 0.466 160 L N 5.171 126.381 121.223 -0.022 0.000 2.386 160 L HA 0.630 4.970 4.340 0.000 0.000 0.271 160 L C -0.486 176.360 176.870 -0.041 0.000 0.993 160 L CA -0.595 54.242 54.840 -0.004 0.000 0.819 160 L CB 2.188 44.242 42.059 -0.008 0.000 1.294 160 L HN 0.546 nan 8.230 nan 0.000 0.414 161 N N 1.128 119.757 118.700 -0.119 0.000 2.314 161 N HA 0.484 5.224 4.740 0.000 0.000 0.304 161 N C -1.169 173.973 175.510 -0.614 0.000 1.073 161 N CA -0.397 52.392 53.050 -0.435 0.000 0.822 161 N CB 2.346 40.446 38.487 -0.644 0.000 1.280 161 N HN 0.438 nan 8.380 nan 0.000 0.489 162 S N 1.244 116.575 115.700 -0.615 0.000 2.538 162 S HA 0.636 5.106 4.470 0.000 0.000 0.288 162 S C -1.593 172.830 174.600 -0.294 0.000 1.108 162 S CA -0.739 57.281 58.200 -0.300 0.000 0.971 162 S CB 0.718 63.900 63.200 -0.031 0.000 1.041 162 S HN 0.405 nan 8.310 nan 0.000 0.483 163 W N 3.243 124.634 121.300 0.151 0.000 2.632 163 W HA 0.336 4.996 4.660 0.000 0.000 0.328 163 W C 0.421 177.027 176.519 0.145 0.000 1.044 163 W CA -0.881 56.567 57.345 0.172 0.000 1.225 163 W CB 1.620 31.185 29.460 0.174 0.000 1.396 163 W HN 0.746 nan 8.180 nan 0.000 0.499 164 T N -1.096 113.660 114.554 0.337 0.000 2.849 164 T HA 0.190 4.540 4.350 0.000 0.000 0.284 164 T C 0.093 174.951 174.700 0.265 0.000 1.004 164 T CA -0.565 61.668 62.100 0.221 0.000 1.021 164 T CB 1.526 70.458 68.868 0.107 0.000 1.013 164 T HN 0.169 nan 8.240 nan 0.000 0.527 165 D N 0.502 121.011 120.400 0.181 0.000 2.398 165 D HA 0.139 4.779 4.640 0.000 0.000 0.247 165 D C 0.367 176.681 176.300 0.023 0.000 1.227 165 D CA -0.348 53.758 54.000 0.177 0.000 0.980 165 D CB 0.431 41.309 40.800 0.129 0.000 1.106 165 D HN 0.716 nan 8.370 nan 0.000 0.493 166 Q N 0.591 120.342 119.800 -0.083 0.000 2.286 166 Q HA -0.032 4.308 4.340 0.000 0.000 0.290 166 Q C -0.675 175.182 176.000 -0.238 0.000 1.049 166 Q CA 0.072 55.593 55.803 -0.470 0.000 0.923 166 Q CB 0.468 28.987 28.738 -0.366 0.000 1.183 166 Q HN 0.276 nan 8.270 nan 0.000 0.383 167 D N 0.957 121.192 120.400 -0.275 0.000 2.424 167 D HA -0.033 4.607 4.640 0.000 0.000 0.244 167 D C 0.792 177.032 176.300 -0.101 0.000 1.134 167 D CA 0.487 54.397 54.000 -0.150 0.000 0.881 167 D CB 0.861 41.571 40.800 -0.149 0.000 1.191 167 D HN 0.600 nan 8.370 nan 0.000 0.445 168 S N 2.808 118.474 115.700 -0.057 0.000 2.522 168 S HA -0.057 4.413 4.470 0.000 0.000 0.227 168 S C 1.325 175.909 174.600 -0.027 0.000 0.986 168 S CA 0.543 58.726 58.200 -0.028 0.000 0.929 168 S CB 0.096 63.290 63.200 -0.010 0.000 0.769 168 S HN 0.457 nan 8.310 nan 0.000 0.529 169 K N 0.963 121.338 120.400 -0.041 0.000 2.240 169 K HA 0.065 4.385 4.320 0.000 0.000 0.202 169 K C 0.961 177.534 176.600 -0.045 0.000 1.053 169 K CA 1.144 57.410 56.287 -0.035 0.000 0.973 169 K CB 0.094 32.575 32.500 -0.032 0.000 0.924 169 K HN 0.516 nan 8.250 nan 0.000 0.477 170 D N -1.187 119.175 120.400 -0.062 0.000 2.503 170 D HA 0.062 4.702 4.640 0.000 0.000 0.218 170 D C -0.261 175.981 176.300 -0.096 0.000 1.183 170 D CA 0.007 53.966 54.000 -0.068 0.000 0.827 170 D CB 0.612 41.380 40.800 -0.054 0.000 1.034 170 D HN -0.095 nan 8.370 nan 0.000 0.510 171 S N -0.619 115.010 115.700 -0.118 0.000 3.445 171 S HA -0.185 4.285 4.470 0.000 0.000 0.319 171 S C 0.646 175.140 174.600 -0.177 0.000 1.209 171 S CA 1.149 59.258 58.200 -0.151 0.000 0.934 171 S CB -2.655 60.469 63.200 -0.127 0.000 0.999 171 S HN 0.860 nan 8.310 nan 0.000 0.582 172 T N -1.589 112.849 114.554 -0.192 0.000 2.884 172 T HA 0.754 5.104 4.350 0.000 0.000 0.277 172 T C -0.274 174.124 174.700 -0.502 0.000 0.976 172 T CA -0.627 61.376 62.100 -0.163 0.000 0.956 172 T CB 0.933 69.753 68.868 -0.080 0.000 1.113 172 T HN 0.172 nan 8.240 nan 0.000 0.554 173 Y N -0.896 119.186 120.300 -0.363 0.000 2.562 173 Y HA 0.679 5.229 4.550 0.000 0.000 0.343 173 Y C 0.442 175.807 175.900 -0.891 0.000 1.025 173 Y CA -0.791 56.981 58.100 -0.545 0.000 1.082 173 Y CB 2.681 40.793 38.460 -0.581 0.000 1.264 173 Y HN 0.791 nan 8.280 nan 0.000 0.478 174 S N 2.751 118.299 115.700 -0.252 0.000 2.588 174 S HA 0.726 5.196 4.470 0.000 0.000 0.275 174 S C -1.545 173.218 174.600 0.272 0.000 1.130 174 S CA -0.840 57.352 58.200 -0.013 0.000 0.855 174 S CB 2.147 65.344 63.200 -0.006 0.000 1.116 174 S HN 0.598 nan 8.310 nan 0.000 0.472 175 M N 2.053 121.869 119.600 0.360 0.000 2.413 175 M HA 0.488 4.968 4.480 0.000 0.000 0.287 175 M C -1.734 174.661 176.300 0.158 0.000 1.186 175 M CA -0.309 55.093 55.300 0.169 0.000 0.927 175 M CB 2.034 34.684 32.600 0.083 0.000 1.715 175 M HN 0.659 nan 8.290 nan 0.000 0.478 176 S N 1.924 117.667 115.700 0.072 0.000 2.475 176 S HA 0.691 5.161 4.470 0.000 0.000 0.298 176 S C -1.027 173.574 174.600 0.003 0.000 1.119 176 S CA -0.264 58.047 58.200 0.185 0.000 1.085 176 S CB 1.136 64.485 63.200 0.248 0.000 1.028 176 S HN 0.686 nan 8.310 nan 0.000 0.489 177 S N 3.061 118.808 115.700 0.078 0.000 2.561 177 S HA 0.674 5.144 4.470 0.000 0.000 0.303 177 S C -1.079 173.686 174.600 0.274 0.000 1.110 177 S CA -0.452 57.843 58.200 0.159 0.000 1.034 177 S CB 1.156 64.506 63.200 0.251 0.000 1.010 177 S HN 0.724 nan 8.310 nan 0.000 0.482 178 T N 4.988 119.617 114.554 0.126 0.000 2.812 178 T HA 0.439 4.789 4.350 0.000 0.000 0.282 178 T C -1.032 173.516 174.700 -0.253 0.000 0.990 178 T CA -0.440 61.648 62.100 -0.021 0.000 0.960 178 T CB 1.143 69.975 68.868 -0.060 0.000 0.948 178 T HN 0.522 nan 8.240 nan 0.000 0.438 179 L N 4.140 124.999 121.223 -0.607 0.000 2.255 179 L HA 0.566 4.906 4.340 0.000 0.000 0.289 179 L C -0.300 176.325 176.870 -0.409 0.000 1.046 179 L CA 0.227 54.611 54.840 -0.760 0.000 0.816 179 L CB 0.602 41.830 42.059 -1.385 0.000 1.197 179 L HN 0.587 nan 8.230 nan 0.000 0.427 180 T N 6.598 120.998 114.554 -0.256 0.000 2.797 180 T HA 0.713 5.063 4.350 0.000 0.000 0.279 180 T C -0.356 174.279 174.700 -0.109 0.000 0.991 180 T CA -0.331 61.669 62.100 -0.167 0.000 0.979 180 T CB 0.967 69.762 68.868 -0.121 0.000 0.943 180 T HN 0.472 nan 8.240 nan 0.000 0.444 181 L N 1.791 122.967 121.223 -0.079 0.000 2.359 181 L HA 0.591 4.931 4.340 0.000 0.000 0.256 181 L C 0.853 177.723 176.870 0.000 0.000 1.026 181 L CA -1.389 53.447 54.840 -0.007 0.000 0.828 181 L CB 2.243 44.345 42.059 0.072 0.000 1.406 181 L HN 0.685 nan 8.230 nan 0.000 0.413 182 T N -2.877 111.696 114.554 0.031 0.000 2.795 182 T HA 0.025 4.375 4.350 0.000 0.000 0.314 182 T C 0.884 175.623 174.700 0.065 0.000 1.069 182 T CA -0.235 61.884 62.100 0.031 0.000 1.071 182 T CB 0.959 69.848 68.868 0.035 0.000 0.988 182 T HN 0.750 nan 8.240 nan 0.000 0.543 183 K N 0.213 120.643 120.400 0.050 0.000 2.147 183 K HA -0.156 4.164 4.320 0.000 0.000 0.205 183 K C 1.320 178.002 176.600 0.137 0.000 1.049 183 K CA 1.586 57.930 56.287 0.094 0.000 0.936 183 K CB -0.250 32.281 32.500 0.051 0.000 0.722 183 K HN 0.614 nan 8.250 nan 0.000 0.446 184 D N 0.567 121.018 120.400 0.084 0.000 2.149 184 D HA -0.144 4.496 4.640 0.000 0.000 0.201 184 D C 1.709 178.045 176.300 0.061 0.000 0.972 184 D CA 0.955 54.991 54.000 0.060 0.000 0.835 184 D CB 0.090 40.910 40.800 0.033 0.000 0.966 184 D HN 0.412 nan 8.370 nan 0.000 0.476 185 E N -0.785 119.471 120.200 0.094 0.000 2.158 185 E HA -0.164 4.186 4.350 0.000 0.000 0.191 185 E C 1.914 178.640 176.600 0.210 0.000 0.982 185 E CA 0.173 56.641 56.400 0.113 0.000 0.823 185 E CB -0.012 29.773 29.700 0.141 0.000 0.766 185 E HN 0.234 nan 8.360 nan 0.000 0.468 186 Y N 1.944 122.319 120.300 0.126 0.000 2.128 186 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 186 Y C 1.784 177.807 175.900 0.205 0.000 1.154 186 Y CA 1.807 60.016 58.100 0.182 0.000 1.149 186 Y CB 0.083 38.565 38.460 0.037 0.000 0.976 186 Y HN 0.003 nan 8.280 nan 0.000 0.505 187 E N 0.249 120.458 120.200 0.014 0.000 2.511 187 E HA -0.050 4.300 4.350 0.000 0.000 0.196 187 E C 1.672 178.207 176.600 -0.108 0.000 1.066 187 E CA 0.413 56.762 56.400 -0.084 0.000 0.871 187 E CB -0.099 29.618 29.700 0.029 0.000 0.863 187 E HN 0.595 nan 8.360 nan 0.000 0.520 188 R N 0.079 120.482 120.500 -0.162 0.000 2.317 188 R HA 0.082 4.422 4.340 0.000 0.000 0.208 188 R C 0.220 176.230 176.300 -0.483 0.000 0.914 188 R CA 0.306 56.215 56.100 -0.318 0.000 1.060 188 R CB 0.418 30.476 30.300 -0.404 0.000 1.015 188 R HN 0.112 nan 8.270 nan 0.000 0.498 189 H N -1.383 117.649 119.070 -0.063 0.000 2.768 189 H HA 0.162 4.718 4.556 0.000 0.000 0.371 189 H C -0.003 175.250 175.328 -0.125 0.000 1.151 189 H CA -0.722 55.246 56.048 -0.134 0.000 1.165 189 H CB 2.148 31.770 29.762 -0.234 0.000 1.722 189 H HN -0.154 nan 8.280 nan 0.000 0.543 190 N N 0.306 118.991 118.700 -0.025 0.000 2.591 190 N HA -0.064 4.676 4.740 0.000 0.000 0.200 190 N C 0.197 175.692 175.510 -0.025 0.000 1.040 190 N CA 0.369 53.424 53.050 0.008 0.000 0.911 190 N CB 0.560 39.051 38.487 0.007 0.000 1.259 190 N HN 0.346 nan 8.380 nan 0.000 0.438 191 S N -0.029 115.559 115.700 -0.187 0.000 2.489 191 S HA 0.331 4.801 4.470 0.000 0.000 0.277 191 S C -1.336 172.938 174.600 -0.544 0.000 1.230 191 S CA -0.365 57.693 58.200 -0.238 0.000 1.053 191 S CB -0.231 62.862 63.200 -0.178 0.000 0.955 191 S HN 0.201 nan 8.310 nan 0.000 0.488 192 Y N 2.200 122.261 120.300 -0.398 0.000 2.429 192 Y HA 0.521 5.071 4.550 0.000 0.000 0.342 192 Y C 0.599 176.297 175.900 -0.336 0.000 1.004 192 Y CA -0.623 57.250 58.100 -0.377 0.000 1.075 192 Y CB 2.457 40.553 38.460 -0.607 0.000 1.214 192 Y HN 0.473 nan 8.280 nan 0.000 0.455 193 T N 2.043 116.604 114.554 0.011 0.000 2.952 193 T HA 0.441 4.791 4.350 0.000 0.000 0.305 193 T C -1.366 173.205 174.700 -0.216 0.000 1.064 193 T CA -0.771 61.278 62.100 -0.085 0.000 1.008 193 T CB 0.607 69.413 68.868 -0.104 0.000 1.078 193 T HN 0.781 nan 8.240 nan 0.000 0.459 194 c N 2.609 120.943 118.600 -0.443 0.000 2.345 194 c HA 0.902 5.472 4.570 0.000 0.000 0.323 194 c C -0.264 173.570 174.090 -0.427 0.000 1.276 194 c CA -0.963 54.896 56.329 -0.784 0.000 1.543 194 c CB 0.010 41.802 42.510 -1.196 0.000 2.211 194 c HN 1.021 nan 8.230 nan 0.000 0.493 195 E N 2.842 122.825 120.200 -0.362 0.000 2.210 195 E HA 0.723 5.073 4.350 0.000 0.000 0.266 195 E C -0.868 175.617 176.600 -0.191 0.000 0.883 195 E CA -0.658 55.614 56.400 -0.214 0.000 0.761 195 E CB 1.957 31.570 29.700 -0.146 0.000 1.156 195 E HN 0.992 nan 8.360 nan 0.000 0.412 196 A N 2.541 125.273 122.820 -0.147 0.000 2.331 196 A HA 0.582 4.902 4.320 0.000 0.000 0.320 196 A C -0.247 177.287 177.584 -0.084 0.000 1.138 196 A CA -0.702 51.257 52.037 -0.131 0.000 0.790 196 A CB 1.290 20.201 19.000 -0.149 0.000 1.206 196 A HN 0.692 nan 8.150 nan 0.000 0.470 197 T N 0.214 114.728 114.554 -0.066 0.000 2.779 197 T HA 0.667 5.017 4.350 0.000 0.000 0.280 197 T C -0.642 174.062 174.700 0.007 0.000 0.987 197 T CA -0.447 61.635 62.100 -0.029 0.000 0.966 197 T CB 0.832 69.679 68.868 -0.035 0.000 0.933 197 T HN 0.762 nan 8.240 nan 0.000 0.442 198 H N 1.727 120.736 119.070 -0.102 0.000 2.996 198 H HA 0.325 4.881 4.556 0.000 0.000 0.368 198 H C 0.338 175.635 175.328 -0.053 0.000 1.185 198 H CA -0.748 55.236 56.048 -0.106 0.000 1.160 198 H CB 2.176 31.859 29.762 -0.133 0.000 1.820 198 H HN 0.669 nan 8.280 nan 0.000 0.547 199 K N 0.589 120.687 120.400 -0.504 0.000 2.286 199 K HA -0.134 4.186 4.320 0.000 0.000 0.203 199 K C 1.779 178.309 176.600 -0.116 0.000 1.045 199 K CA 1.939 58.059 56.287 -0.278 0.000 0.935 199 K CB 0.042 32.355 32.500 -0.311 0.000 0.737 199 K HN 0.627 nan 8.250 nan 0.000 0.460 200 T N -1.779 112.771 114.554 -0.007 0.000 2.788 200 T HA -0.110 4.240 4.350 0.000 0.000 0.268 200 T C 1.160 175.903 174.700 0.073 0.000 1.044 200 T CA 0.982 63.157 62.100 0.125 0.000 1.139 200 T CB 0.023 69.070 68.868 0.297 0.000 0.867 200 T HN 0.071 nan 8.240 nan 0.000 0.454 201 S N 0.273 116.008 115.700 0.059 0.000 2.541 201 S HA 0.479 4.949 4.470 0.000 0.000 0.280 201 S C 0.959 175.565 174.600 0.009 0.000 1.112 201 S CA -0.185 58.034 58.200 0.032 0.000 0.925 201 S CB 1.868 65.090 63.200 0.037 0.000 1.067 201 S HN 0.434 nan 8.310 nan 0.000 0.479 202 T N 0.355 114.909 114.554 0.000 0.000 3.067 202 T HA 0.157 4.507 4.350 0.000 0.000 0.261 202 T C 0.870 175.564 174.700 -0.011 0.000 1.110 202 T CA 0.586 62.680 62.100 -0.010 0.000 1.113 202 T CB -0.402 68.460 68.868 -0.011 0.000 0.917 202 T HN 0.714 nan 8.240 nan 0.000 0.499 203 S N 2.400 118.096 115.700 -0.007 0.000 2.525 203 S HA 0.660 5.130 4.470 0.000 0.000 0.290 203 S C -2.951 171.641 174.600 -0.014 0.000 1.152 203 S CA -1.593 56.600 58.200 -0.012 0.000 1.072 203 S CB 1.647 64.841 63.200 -0.011 0.000 1.027 203 S HN 0.158 nan 8.310 nan 0.000 0.500 204 P HA 0.418 nan 4.420 nan 0.000 0.282 204 P C -0.760 176.516 177.300 -0.040 0.000 1.249 204 P CA -0.702 62.377 63.100 -0.035 0.000 0.806 204 P CB 0.560 32.230 31.700 -0.050 0.000 0.984 205 I N 1.974 122.517 120.570 -0.046 0.000 2.396 205 I HA 0.131 4.301 4.170 0.000 0.000 0.289 205 I C 0.204 176.276 176.117 -0.076 0.000 1.056 205 I CA -0.324 60.946 61.300 -0.050 0.000 1.365 205 I CB 0.710 38.682 38.000 -0.046 0.000 1.407 205 I HN 0.001 nan 8.210 nan 0.000 0.509 206 V N 7.371 127.242 119.914 -0.071 0.000 2.495 206 V HA 0.500 4.620 4.120 0.000 0.000 0.298 206 V C -0.002 176.041 176.094 -0.085 0.000 1.031 206 V CA -0.787 61.457 62.300 -0.093 0.000 0.871 206 V CB 1.796 33.572 31.823 -0.079 0.000 0.988 206 V HN 0.534 nan 8.190 nan 0.000 0.432 207 K N 2.715 123.048 120.400 -0.113 0.000 2.375 207 K HA 0.860 5.180 4.320 0.000 0.000 0.249 207 K C -0.645 175.906 176.600 -0.083 0.000 0.942 207 K CA -0.445 55.790 56.287 -0.086 0.000 0.806 207 K CB 2.294 34.737 32.500 -0.094 0.000 1.227 207 K HN 0.951 nan 8.250 nan 0.000 0.430 208 S N 0.484 116.171 115.700 -0.023 0.000 2.567 208 S HA 0.785 5.255 4.470 0.000 0.000 0.270 208 S C -1.148 173.514 174.600 0.104 0.000 1.152 208 S CA -1.022 57.163 58.200 -0.026 0.000 0.835 208 S CB 0.914 64.076 63.200 -0.063 0.000 1.115 208 S HN 0.472 nan 8.310 nan 0.000 0.459 209 F N -0.631 119.376 119.950 0.094 0.000 2.626 209 F HA 0.833 5.360 4.527 0.000 0.000 0.311 209 F C -1.387 174.496 175.800 0.138 0.000 1.088 209 F CA -1.091 56.967 58.000 0.096 0.000 0.949 209 F CB 0.999 40.055 39.000 0.093 0.000 1.322 209 F HN 0.488 nan 8.300 nan 0.000 0.461 210 N N 1.901 120.827 118.700 0.376 0.000 2.444 210 N HA 0.296 5.036 4.740 0.000 0.000 0.262 210 N C 0.775 176.517 175.510 0.387 0.000 0.974 210 N CA -0.679 52.545 53.050 0.290 0.000 0.933 210 N CB 2.008 40.581 38.487 0.143 0.000 1.137 210 N HN 0.878 nan 8.380 nan 0.000 0.498 211 R N 2.617 123.373 120.500 0.426 0.000 2.117 211 R HA -0.190 4.150 4.340 0.000 0.000 0.243 211 R C 0.843 177.249 176.300 0.176 0.000 1.143 211 R CA 1.874 58.184 56.100 0.351 0.000 0.968 211 R CB 0.017 30.429 30.300 0.187 0.000 0.863 211 R HN 0.564 nan 8.270 nan 0.000 0.444 212 N N 0.388 119.162 118.700 0.124 0.000 2.550 212 N HA -0.131 4.609 4.740 0.000 0.000 0.186 212 N C 0.377 175.931 175.510 0.074 0.000 1.110 212 N CA 0.626 53.722 53.050 0.077 0.000 0.912 212 N CB -0.105 38.413 38.487 0.051 0.000 0.968 212 N HN 0.455 nan 8.380 nan 0.000 0.448 213 E N 0.000 120.258 120.200 0.096 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.445 56.400 0.075 0.000 0.976 213 E CB 0.000 29.751 29.700 0.085 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440