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 3cq9_1_B DATA FIRST_RESID 3 DATA SEQUENCE TIVNLLVGGP TANYPADLTT IPGPWVGADR GALRLVKRGI QPVXVVGDFD DATA SEQUENCE SIDAAELQTV KDALVGAIVV KPDQDHTDTQ LAIKSIFEQL QPDEVHLYGA DATA SEQUENCE TGGRLDHLLA NXWLVLDPVF RQWAPQIKLI DKQNSVRFFL PGDYQITKEA DATA SEQUENCE DKRYLAFVPL XPXHLTLPDE KYQLDAAYNA YPISWASNEF SGNTGHFSFD DATA SEQUENCE AGVLAVIQSR DDSXADALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.594 174.700 -0.177 0.000 1.109 3 T CA 0.000 62.031 62.100 -0.115 0.000 1.349 3 T CB 0.000 68.804 68.868 -0.106 0.000 0.612 4 I N 3.382 123.818 120.570 -0.225 0.000 2.304 4 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 4 I C 0.233 176.121 176.117 -0.382 0.000 1.018 4 I CA -0.772 60.311 61.300 -0.361 0.000 1.260 4 I CB 1.280 39.030 38.000 -0.416 0.000 1.390 4 I HN 0.328 nan 8.210 nan 0.000 0.475 5 V N 7.430 127.099 119.914 -0.408 0.000 2.398 5 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 5 V C 0.208 176.054 176.094 -0.413 0.000 1.026 5 V CA -0.827 61.243 62.300 -0.383 0.000 0.868 5 V CB 1.555 33.169 31.823 -0.348 0.000 0.982 5 V HN 0.626 nan 8.190 nan 0.000 0.443 6 N N 4.336 122.711 118.700 -0.543 0.000 2.426 6 N HA 0.475 5.215 4.740 -0.000 0.000 0.275 6 N C -0.902 174.418 175.510 -0.316 0.000 1.019 6 N CA -0.461 52.208 53.050 -0.635 0.000 0.941 6 N CB 2.362 39.797 38.487 -1.754 0.000 1.123 6 N HN 0.481 nan 8.380 nan 0.000 0.486 7 L N 2.820 124.033 121.223 -0.017 0.000 2.333 7 L HA 0.518 4.858 4.340 -0.000 0.000 0.280 7 L C -1.346 175.713 176.870 0.316 0.000 1.004 7 L CA -0.817 54.103 54.840 0.134 0.000 0.820 7 L CB 1.289 43.383 42.059 0.058 0.000 1.247 7 L HN 0.372 nan 8.230 nan 0.000 0.416 8 L N 6.930 128.363 121.223 0.350 0.000 2.305 8 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 8 L C -0.223 176.751 176.870 0.173 0.000 1.013 8 L CA -0.298 54.719 54.840 0.296 0.000 0.819 8 L CB 1.466 43.642 42.059 0.196 0.000 1.227 8 L HN 0.593 nan 8.230 nan 0.000 0.417 9 V N 2.046 122.049 119.914 0.148 0.000 3.488 9 V HA 0.722 4.842 4.120 -0.000 0.000 0.291 9 V C 1.099 177.246 176.094 0.089 0.000 1.163 9 V CA 0.114 62.465 62.300 0.086 0.000 0.971 9 V CB 0.449 32.291 31.823 0.031 0.000 1.245 9 V HN 0.694 nan 8.190 nan 0.000 0.456 10 G N -0.604 108.211 108.800 0.025 0.000 2.848 10 G HA2 0.326 4.286 3.960 -0.000 0.000 0.208 10 G HA3 0.326 4.286 3.960 -0.000 0.000 0.208 10 G C 0.699 175.641 174.900 0.070 0.000 1.152 10 G CA 0.309 45.434 45.100 0.041 0.000 0.789 10 G HN 1.235 nan 8.290 nan 0.000 0.531 11 G N 0.494 109.352 108.800 0.096 0.000 2.732 11 G HA2 0.367 4.327 3.960 -0.000 0.000 0.244 11 G HA3 0.367 4.327 3.960 -0.000 0.000 0.244 11 G C -2.360 172.588 174.900 0.080 0.000 1.226 11 G CA -0.701 44.459 45.100 0.101 0.000 0.860 11 G HN 0.089 nan 8.290 nan 0.000 0.583 12 P HA 0.090 nan 4.420 nan 0.000 0.268 12 P C 1.267 178.404 177.300 -0.273 0.000 1.204 12 P CA 0.219 63.267 63.100 -0.087 0.000 0.768 12 P CB 0.751 32.415 31.700 -0.060 0.000 0.842 13 T N -0.000 114.252 114.554 -0.504 0.000 2.929 13 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 13 T C 1.683 175.935 174.700 -0.746 0.000 1.085 13 T CA 1.041 62.431 62.100 -1.184 0.000 1.125 13 T CB -0.802 67.607 68.868 -0.766 0.000 0.874 13 T HN 0.316 nan 8.240 nan 0.000 0.494 14 A N 2.272 124.891 122.820 -0.335 0.000 2.019 14 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 14 A C 2.117 179.653 177.584 -0.080 0.000 1.164 14 A CA 1.471 53.411 52.037 -0.163 0.000 0.644 14 A CB -0.718 18.224 19.000 -0.097 0.000 0.805 14 A HN 0.539 nan 8.150 nan 0.000 0.449 15 N N -1.057 117.609 118.700 -0.057 0.000 2.398 15 N HA 0.081 4.821 4.740 -0.000 0.000 0.188 15 N C -0.497 175.156 175.510 0.237 0.000 1.122 15 N CA 0.000 53.097 53.050 0.077 0.000 0.866 15 N CB -0.140 38.398 38.487 0.086 0.000 0.970 15 N HN 0.406 nan 8.380 nan 0.000 0.462 16 Y N 1.404 121.748 120.300 0.073 0.000 2.597 16 Y HA 0.049 4.599 4.550 -0.000 0.000 0.336 16 Y C -0.939 175.026 175.900 0.108 0.000 1.216 16 Y CA -2.182 55.986 58.100 0.113 0.000 1.463 16 Y CB -0.106 38.392 38.460 0.062 0.000 1.303 16 Y HN 0.090 nan 8.280 nan 0.000 0.576 17 P HA 0.168 nan 4.420 nan 0.000 0.236 17 P C -0.302 177.093 177.300 0.159 0.000 1.177 17 P CA 1.048 64.269 63.100 0.203 0.000 0.773 17 P CB 0.726 32.557 31.700 0.218 0.000 0.878 18 A N -0.653 122.266 122.820 0.164 0.000 2.456 18 A HA 0.299 4.619 4.320 -0.000 0.000 0.294 18 A C -1.591 176.045 177.584 0.088 0.000 1.057 18 A CA -0.613 51.488 52.037 0.108 0.000 0.623 18 A CB -0.291 18.760 19.000 0.085 0.000 1.338 18 A HN -0.064 nan 8.150 nan 0.000 0.464 19 D N 0.764 121.196 120.400 0.052 0.000 2.451 19 D HA 0.132 4.772 4.640 -0.000 0.000 0.254 19 D C 1.246 177.523 176.300 -0.039 0.000 1.204 19 D CA 0.170 54.181 54.000 0.018 0.000 0.896 19 D CB 0.351 41.154 40.800 0.005 0.000 1.136 19 D HN 0.434 nan 8.370 nan 0.000 0.499 20 L N 3.089 124.234 121.223 -0.130 0.000 2.187 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 20 L C 2.334 179.074 176.870 -0.216 0.000 1.100 20 L CA 1.568 56.225 54.840 -0.305 0.000 0.765 20 L CB -0.750 40.903 42.059 -0.677 0.000 0.904 20 L HN 0.548 nan 8.230 nan 0.000 0.437 21 T N -4.964 109.500 114.554 -0.150 0.000 3.118 21 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 21 T C 1.594 176.290 174.700 -0.006 0.000 1.139 21 T CA 1.049 63.096 62.100 -0.088 0.000 1.085 21 T CB -0.454 68.366 68.868 -0.080 0.000 0.934 21 T HN 0.448 nan 8.240 nan 0.000 0.518 22 T N -0.535 114.024 114.554 0.008 0.000 3.081 22 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 22 T C 0.600 175.338 174.700 0.062 0.000 1.100 22 T CA -0.445 61.674 62.100 0.031 0.000 1.038 22 T CB -0.519 68.365 68.868 0.026 0.000 0.962 22 T HN 0.459 nan 8.240 nan 0.000 0.516 23 I N 4.402 125.035 120.570 0.106 0.000 2.312 23 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 23 I C -1.998 174.201 176.117 0.137 0.000 1.031 23 I CA -2.583 58.796 61.300 0.132 0.000 1.293 23 I CB 1.135 39.239 38.000 0.172 0.000 1.403 23 I HN 0.067 nan 8.210 nan 0.000 0.484 24 P HA 0.358 nan 4.420 nan 0.000 0.274 24 P C -0.077 177.160 177.300 -0.105 0.000 1.237 24 P CA 0.183 63.283 63.100 0.000 0.000 0.793 24 P CB 1.266 32.964 31.700 -0.004 0.000 0.977 25 G N 1.359 110.088 108.800 -0.118 0.000 2.674 25 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 25 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 25 G C -3.114 171.627 174.900 -0.265 0.000 1.195 25 G CA -0.894 44.077 45.100 -0.215 0.000 0.776 25 G HN 0.598 nan 8.290 nan 0.000 0.654 26 P HA 0.315 nan 4.420 nan 0.000 0.269 26 P C -0.668 176.481 177.300 -0.251 0.000 1.215 26 P CA 0.184 63.199 63.100 -0.140 0.000 0.780 26 P CB 0.527 32.160 31.700 -0.112 0.000 0.898 27 W N 1.092 122.339 121.300 -0.088 0.000 2.573 27 W HA 0.454 5.114 4.660 0.000 0.000 0.326 27 W C -0.749 175.724 176.519 -0.076 0.000 1.049 27 W CA -0.387 56.904 57.345 -0.090 0.000 1.220 27 W CB 1.937 31.334 29.460 -0.106 0.000 1.373 27 W HN 0.038 nan 8.180 nan 0.000 0.507 28 V N 2.686 122.726 119.914 0.210 0.000 2.604 28 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 28 V C 0.102 176.299 176.094 0.171 0.000 1.043 28 V CA -0.906 61.466 62.300 0.120 0.000 0.888 28 V CB 1.497 33.338 31.823 0.030 0.000 0.995 28 V HN 0.655 nan 8.190 nan 0.000 0.429 29 G N 2.282 111.153 108.800 0.118 0.000 2.513 29 G HA2 0.731 4.691 3.960 -0.000 0.000 0.317 29 G HA3 0.731 4.691 3.960 -0.000 0.000 0.317 29 G C -0.809 174.185 174.900 0.156 0.000 1.277 29 G CA -0.418 44.754 45.100 0.121 0.000 0.955 29 G HN 1.097 nan 8.290 nan 0.000 0.484 30 A N 2.897 125.812 122.820 0.158 0.000 2.318 30 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 30 A C 0.514 178.202 177.584 0.173 0.000 1.159 30 A CA -0.241 51.894 52.037 0.163 0.000 0.799 30 A CB 0.567 19.620 19.000 0.088 0.000 1.194 30 A HN 0.790 nan 8.150 nan 0.000 0.479 31 D N 0.465 120.991 120.400 0.211 0.000 3.771 31 D HA -0.289 4.351 4.640 -0.000 0.000 0.145 31 D C 1.293 177.752 176.300 0.265 0.000 0.892 31 D CA 1.987 56.061 54.000 0.123 0.000 1.080 31 D CB -0.445 40.357 40.800 0.002 0.000 0.498 31 D HN 0.698 nan 8.370 nan 0.000 0.499 32 R N 1.755 122.340 120.500 0.141 0.000 2.120 32 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 32 R C 2.299 178.673 176.300 0.123 0.000 1.123 32 R CA 2.776 58.955 56.100 0.132 0.000 0.975 32 R CB -1.064 29.285 30.300 0.082 0.000 0.866 32 R HN 0.474 nan 8.270 nan 0.000 0.446 33 G N -0.346 108.526 108.800 0.120 0.000 2.469 33 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 33 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 33 G C 1.543 176.476 174.900 0.055 0.000 1.136 33 G CA 0.947 46.105 45.100 0.097 0.000 0.759 33 G HN 0.498 nan 8.290 nan 0.000 0.562 34 A N 0.566 123.435 122.820 0.080 0.000 1.902 34 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 34 A C 2.436 179.960 177.584 -0.101 0.000 1.181 34 A CA 1.277 53.284 52.037 -0.050 0.000 0.623 34 A CB -0.354 18.525 19.000 -0.201 0.000 0.818 34 A HN 0.366 nan 8.150 nan 0.000 0.443 35 L N -1.281 119.927 121.223 -0.026 0.000 2.083 35 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 35 L C 2.797 179.645 176.870 -0.037 0.000 1.083 35 L CA 1.417 56.239 54.840 -0.029 0.000 0.752 35 L CB -0.509 41.575 42.059 0.041 0.000 0.899 35 L HN 0.335 nan 8.230 nan 0.000 0.433 36 R N -0.097 120.393 120.500 -0.016 0.000 2.115 36 R HA -0.051 4.288 4.340 -0.000 0.000 0.226 36 R C 2.291 178.530 176.300 -0.102 0.000 1.100 36 R CA 0.875 56.961 56.100 -0.025 0.000 0.980 36 R CB -0.164 30.164 30.300 0.046 0.000 0.875 36 R HN 0.328 nan 8.270 nan 0.000 0.445 37 L N -0.136 120.998 121.223 -0.148 0.000 2.044 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 37 L C 2.295 179.059 176.870 -0.177 0.000 1.075 37 L CA 0.935 55.633 54.840 -0.236 0.000 0.747 37 L CB -0.422 41.500 42.059 -0.228 0.000 0.903 37 L HN 0.008 nan 8.230 nan 0.000 0.435 38 V N 0.310 120.142 119.914 -0.136 0.000 2.287 38 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 38 V C 2.500 178.538 176.094 -0.095 0.000 1.053 38 V CA 2.116 64.348 62.300 -0.114 0.000 1.027 38 V CB -0.593 31.161 31.823 -0.114 0.000 0.646 38 V HN 0.427 nan 8.190 nan 0.000 0.447 39 K N 0.229 120.579 120.400 -0.082 0.000 2.281 39 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 39 K C 1.994 178.551 176.600 -0.072 0.000 1.046 39 K CA 1.409 57.657 56.287 -0.064 0.000 0.938 39 K CB -0.101 32.371 32.500 -0.047 0.000 0.737 39 K HN 0.384 nan 8.250 nan 0.000 0.458 40 R N -1.175 119.265 120.500 -0.100 0.000 2.359 40 R HA 0.156 4.496 4.340 -0.000 0.000 0.231 40 R C 0.611 176.845 176.300 -0.110 0.000 0.913 40 R CA 0.489 56.523 56.100 -0.109 0.000 1.075 40 R CB 0.655 30.864 30.300 -0.152 0.000 1.087 40 R HN 0.391 nan 8.270 nan 0.000 0.515 41 G N 1.550 110.290 108.800 -0.100 0.000 2.143 41 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.248 41 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.248 41 G C 0.124 174.966 174.900 -0.098 0.000 0.991 41 G CA -0.181 44.868 45.100 -0.085 0.000 0.689 41 G HN 0.260 nan 8.290 nan 0.000 0.522 42 I N 0.639 121.126 120.570 -0.139 0.000 2.342 42 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 42 I C 0.638 176.695 176.117 -0.100 0.000 1.010 42 I CA -0.715 60.496 61.300 -0.148 0.000 1.308 42 I CB 1.496 39.315 38.000 -0.301 0.000 1.400 42 I HN 0.117 nan 8.210 nan 0.000 0.488 43 Q N 10.071 129.840 119.800 -0.051 0.000 2.344 43 Q HA 0.283 4.623 4.340 -0.000 0.000 0.253 43 Q C -2.326 173.672 176.000 -0.003 0.000 1.050 43 Q CA -1.610 54.172 55.803 -0.034 0.000 0.912 43 Q CB 0.626 29.350 28.738 -0.023 0.000 1.258 43 Q HN 0.281 nan 8.270 nan 0.000 0.443 44 P HA 0.036 nan 4.420 nan 0.000 0.275 44 P C -0.342 176.966 177.300 0.013 0.000 1.227 44 P CA -0.324 62.792 63.100 0.028 0.000 0.781 44 P CB 0.894 32.593 31.700 -0.002 0.000 0.906 48 V N 3.975 124.062 119.914 0.289 0.000 2.531 48 V HA 1.076 5.196 4.120 -0.000 0.000 0.301 48 V C 0.368 176.600 176.094 0.230 0.000 1.034 48 V CA 0.356 62.797 62.300 0.234 0.000 0.865 48 V CB 1.221 33.119 31.823 0.125 0.000 0.995 48 V HN 1.703 nan 8.190 nan 0.000 0.424 49 G N 2.713 111.516 108.800 0.005 0.000 2.339 49 G HA2 0.162 4.122 3.960 -0.000 0.000 0.381 49 G HA3 0.162 4.122 3.960 -0.000 0.000 0.381 49 G C -1.777 172.683 174.900 -0.733 0.000 1.400 49 G CA -0.776 44.057 45.100 -0.446 0.000 1.002 49 G HN 0.654 nan 8.290 nan 0.000 0.633 50 D N -0.011 119.979 120.400 -0.683 0.000 2.380 50 D HA 0.510 5.150 4.640 -0.000 0.000 0.230 50 D C 0.045 175.991 176.300 -0.590 0.000 1.154 50 D CA -0.347 53.387 54.000 -0.442 0.000 0.859 50 D CB 0.295 40.962 40.800 -0.221 0.000 1.045 50 D HN 0.183 nan 8.370 nan 0.000 0.495 51 F N 1.935 121.894 119.950 0.016 0.000 2.772 51 F HA 0.158 4.685 4.527 -0.000 0.000 0.302 51 F C 1.264 177.070 175.800 0.011 0.000 1.136 51 F CA -0.573 57.434 58.000 0.012 0.000 1.322 51 F CB 0.443 39.449 39.000 0.010 0.000 0.967 51 F HN 0.250 nan 8.300 nan 0.000 0.513 52 D N -1.672 118.786 120.400 0.096 0.000 2.380 52 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 52 D C 1.524 177.852 176.300 0.047 0.000 1.021 52 D CA 0.771 54.815 54.000 0.073 0.000 0.884 52 D CB -0.525 40.304 40.800 0.050 0.000 1.001 52 D HN 0.075 nan 8.370 nan 0.000 0.506 53 S N 0.657 116.374 115.700 0.028 0.000 2.622 53 S HA 0.198 4.668 4.470 -0.000 0.000 0.236 53 S C 0.942 175.559 174.600 0.028 0.000 0.956 53 S CA -0.950 57.262 58.200 0.019 0.000 0.971 53 S CB -1.052 62.149 63.200 0.003 0.000 0.782 53 S HN 0.492 nan 8.310 nan 0.000 0.468 54 I N -0.953 119.648 120.570 0.052 0.000 2.834 54 I HA 0.421 4.591 4.170 -0.000 0.000 0.305 54 I C -0.158 175.988 176.117 0.048 0.000 1.008 54 I CA -0.544 60.793 61.300 0.062 0.000 1.273 54 I CB 0.539 38.607 38.000 0.113 0.000 1.432 54 I HN -0.082 nan 8.210 nan 0.000 0.557 55 D N 2.661 123.086 120.400 0.041 0.000 2.571 55 D HA -0.020 4.620 4.640 -0.000 0.000 0.231 55 D C 1.005 177.321 176.300 0.027 0.000 1.133 55 D CA 0.775 54.793 54.000 0.029 0.000 0.862 55 D CB 1.578 42.393 40.800 0.025 0.000 1.179 55 D HN 0.717 nan 8.370 nan 0.000 0.474 56 A N 3.902 126.734 122.820 0.020 0.000 1.902 56 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 56 A C 2.131 179.722 177.584 0.013 0.000 1.181 56 A CA 2.011 54.057 52.037 0.016 0.000 0.623 56 A CB -0.501 18.507 19.000 0.012 0.000 0.818 56 A HN 0.671 nan 8.150 nan 0.000 0.443 57 A N -1.014 121.813 122.820 0.011 0.000 1.978 57 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 57 A C 1.868 179.456 177.584 0.006 0.000 1.170 57 A CA 1.816 53.857 52.037 0.007 0.000 0.636 57 A CB -0.229 18.775 19.000 0.006 0.000 0.810 57 A HN 0.426 nan 8.150 nan 0.000 0.448 58 E N -1.366 118.841 120.200 0.011 0.000 2.498 58 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 58 E C 1.535 178.143 176.600 0.012 0.000 1.013 58 E CA -0.186 56.220 56.400 0.010 0.000 0.927 58 E CB 0.165 29.875 29.700 0.016 0.000 1.012 58 E HN 0.450 nan 8.360 nan 0.000 0.482 59 L N 1.528 122.763 121.223 0.020 0.000 1.955 59 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 59 L C 2.118 178.995 176.870 0.010 0.000 1.072 59 L CA 1.969 56.824 54.840 0.025 0.000 0.755 59 L CB -0.528 41.548 42.059 0.027 0.000 0.888 59 L HN -0.007 nan 8.230 nan 0.000 0.432 60 Q N -0.822 118.981 119.800 0.005 0.000 2.061 60 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 60 Q C 2.367 178.359 176.000 -0.013 0.000 0.984 60 Q CA 2.244 58.045 55.803 -0.003 0.000 0.846 60 Q CB -1.048 27.688 28.738 -0.003 0.000 0.902 60 Q HN 0.710 nan 8.270 nan 0.000 0.421 61 T N -0.270 114.274 114.554 -0.016 0.000 2.759 61 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 61 T C 1.892 176.566 174.700 -0.043 0.000 1.042 61 T CA 1.545 63.628 62.100 -0.027 0.000 1.140 61 T CB -0.110 68.743 68.868 -0.025 0.000 0.864 61 T HN 0.078 nan 8.240 nan 0.000 0.455 62 V N 1.020 120.906 119.914 -0.047 0.000 2.453 62 V HA 0.011 4.131 4.120 -0.000 0.000 0.247 62 V C 2.657 178.699 176.094 -0.086 0.000 1.048 62 V CA 1.931 64.180 62.300 -0.086 0.000 1.049 62 V CB -0.639 31.129 31.823 -0.092 0.000 0.672 62 V HN 0.503 nan 8.190 nan 0.000 0.457 63 K N 0.146 120.518 120.400 -0.046 0.000 2.103 63 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 63 K C 1.816 178.394 176.600 -0.037 0.000 1.048 63 K CA 1.863 58.131 56.287 -0.032 0.000 0.930 63 K CB -0.192 32.304 32.500 -0.008 0.000 0.716 63 K HN 0.476 nan 8.250 nan 0.000 0.444 64 D N 0.154 120.532 120.400 -0.037 0.000 2.117 64 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 64 D C 1.754 178.027 176.300 -0.045 0.000 0.987 64 D CA 1.451 55.430 54.000 -0.034 0.000 0.829 64 D CB -0.109 40.673 40.800 -0.031 0.000 0.961 64 D HN 0.371 nan 8.370 nan 0.000 0.460 65 A N 0.458 123.240 122.820 -0.063 0.000 2.014 65 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 65 A C 2.026 179.562 177.584 -0.081 0.000 1.163 65 A CA 0.603 52.596 52.037 -0.074 0.000 0.652 65 A CB -0.335 18.608 19.000 -0.096 0.000 0.808 65 A HN 0.104 nan 8.150 nan 0.000 0.449 66 L N -0.415 120.753 121.223 -0.092 0.000 2.465 66 L HA -0.035 4.305 4.340 -0.000 0.000 0.224 66 L C 2.300 179.143 176.870 -0.045 0.000 1.145 66 L CA 0.821 55.609 54.840 -0.086 0.000 0.834 66 L CB -0.545 41.454 42.059 -0.100 0.000 0.944 66 L HN 0.195 nan 8.230 nan 0.000 0.451 67 V N -0.315 119.578 119.914 -0.035 0.000 2.295 67 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 67 V C 2.195 178.278 176.094 -0.019 0.000 1.049 67 V CA 1.932 64.219 62.300 -0.021 0.000 1.024 67 V CB -1.076 30.736 31.823 -0.018 0.000 0.648 67 V HN 0.544 nan 8.190 nan 0.000 0.447 68 G N -1.031 107.755 108.800 -0.024 0.000 3.181 68 G HA2 0.450 4.410 3.960 -0.000 0.000 0.219 68 G HA3 0.450 4.410 3.960 -0.000 0.000 0.219 68 G C 0.265 175.152 174.900 -0.020 0.000 1.182 68 G CA 0.668 45.756 45.100 -0.020 0.000 0.791 68 G HN 0.620 nan 8.290 nan 0.000 0.537 69 A N -0.043 122.762 122.820 -0.024 0.000 2.356 69 A HA 0.746 5.066 4.320 -0.000 0.000 0.323 69 A C -0.349 177.229 177.584 -0.010 0.000 1.119 69 A CA -0.793 51.230 52.037 -0.022 0.000 0.790 69 A CB 1.144 20.121 19.000 -0.039 0.000 1.273 69 A HN 0.154 nan 8.150 nan 0.000 0.452 70 I N 1.753 122.321 120.570 -0.003 0.000 2.436 70 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 70 I C -0.566 175.566 176.117 0.024 0.000 1.083 70 I CA -0.143 61.161 61.300 0.007 0.000 1.372 70 I CB 0.962 38.964 38.000 0.003 0.000 1.408 70 I HN 0.222 nan 8.210 nan 0.000 0.516 71 V N 8.058 127.994 119.914 0.037 0.000 2.348 71 V HA 0.216 4.336 4.120 -0.000 0.000 0.270 71 V C 0.169 176.313 176.094 0.083 0.000 1.037 71 V CA -0.554 61.789 62.300 0.072 0.000 0.872 71 V CB 1.424 33.294 31.823 0.077 0.000 1.002 71 V HN 0.388 nan 8.190 nan 0.000 0.464 72 V N 6.016 125.992 119.914 0.104 0.000 2.370 72 V HA 0.364 4.484 4.120 -0.000 0.000 0.283 72 V C 0.319 176.471 176.094 0.097 0.000 1.023 72 V CA -0.933 61.420 62.300 0.088 0.000 0.857 72 V CB 1.343 33.210 31.823 0.074 0.000 0.985 72 V HN 0.784 nan 8.190 nan 0.000 0.443 73 K N 5.159 125.604 120.400 0.074 0.000 2.185 73 K HA 0.407 4.727 4.320 -0.000 0.000 0.271 73 K C -2.425 174.201 176.600 0.043 0.000 1.013 73 K CA -1.467 54.850 56.287 0.052 0.000 0.943 73 K CB 0.748 33.275 32.500 0.045 0.000 0.998 73 K HN 0.404 nan 8.250 nan 0.000 0.468 74 P HA -0.074 nan 4.420 nan 0.000 0.268 74 P C -0.959 176.371 177.300 0.051 0.000 1.208 74 P CA 0.051 63.167 63.100 0.028 0.000 0.777 74 P CB 0.519 32.212 31.700 -0.011 0.000 0.875 75 D N 0.769 121.219 120.400 0.083 0.000 2.624 75 D HA 0.132 4.772 4.640 -0.000 0.000 0.257 75 D C 0.627 176.956 176.300 0.049 0.000 1.167 75 D CA -0.212 53.836 54.000 0.081 0.000 1.086 75 D CB 0.269 41.151 40.800 0.138 0.000 1.210 75 D HN 0.149 nan 8.370 nan 0.000 0.631 76 Q N -0.850 118.965 119.800 0.025 0.000 2.391 76 Q HA 0.122 4.462 4.340 -0.000 0.000 0.211 76 Q C 0.449 176.425 176.000 -0.041 0.000 0.908 76 Q CA 0.731 56.532 55.803 -0.002 0.000 0.920 76 Q CB 0.218 28.954 28.738 -0.004 0.000 1.056 76 Q HN 0.523 nan 8.270 nan 0.000 0.523 77 D N -0.424 119.910 120.400 -0.110 0.000 2.327 77 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 77 D C -0.202 175.880 176.300 -0.363 0.000 0.989 77 D CA 0.545 54.378 54.000 -0.279 0.000 0.873 77 D CB 0.431 40.959 40.800 -0.453 0.000 0.955 77 D HN 0.267 nan 8.370 nan 0.000 0.515 78 H N -1.688 117.435 119.070 0.088 0.000 2.771 78 H HA 0.437 4.993 4.556 -0.000 0.000 0.367 78 H C 0.185 175.545 175.328 0.054 0.000 1.172 78 H CA -0.991 55.112 56.048 0.092 0.000 1.186 78 H CB 1.285 31.142 29.762 0.158 0.000 1.790 78 H HN -0.197 nan 8.280 nan 0.000 0.556 79 T N -1.730 112.928 114.554 0.173 0.000 2.788 79 T HA 0.019 4.369 4.350 -0.000 0.000 0.287 79 T C 0.584 175.339 174.700 0.092 0.000 1.007 79 T CA -0.589 61.566 62.100 0.092 0.000 1.005 79 T CB 0.690 69.590 68.868 0.053 0.000 1.012 79 T HN 0.492 nan 8.240 nan 0.000 0.530 80 D N 0.537 120.967 120.400 0.050 0.000 2.178 80 D HA -0.015 4.625 4.640 -0.000 0.000 0.202 80 D C 2.200 178.521 176.300 0.036 0.000 0.974 80 D CA 1.146 55.170 54.000 0.040 0.000 0.841 80 D CB -0.583 40.218 40.800 0.002 0.000 0.953 80 D HN 0.674 nan 8.370 nan 0.000 0.478 81 T N 0.778 115.338 114.554 0.010 0.000 2.777 81 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 81 T C 1.944 176.643 174.700 -0.001 0.000 1.040 81 T CA 0.960 63.060 62.100 -0.000 0.000 1.141 81 T CB -0.082 68.768 68.868 -0.030 0.000 0.868 81 T HN 0.232 nan 8.240 nan 0.000 0.444 82 Q N 0.166 119.942 119.800 -0.040 0.000 2.079 82 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 82 Q C 2.289 178.365 176.000 0.127 0.000 0.974 82 Q CA 0.919 56.645 55.803 -0.127 0.000 0.840 82 Q CB -0.295 28.282 28.738 -0.269 0.000 0.898 82 Q HN 0.286 nan 8.270 nan 0.000 0.430 83 L N 0.641 121.919 121.223 0.092 0.000 2.093 83 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 83 L C 2.089 178.998 176.870 0.065 0.000 1.085 83 L CA 1.919 56.800 54.840 0.068 0.000 0.755 83 L CB -0.808 41.317 42.059 0.109 0.000 0.904 83 L HN 0.118 nan 8.230 nan 0.000 0.435 84 A N -0.383 122.476 122.820 0.065 0.000 1.898 84 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 84 A C 2.176 179.772 177.584 0.020 0.000 1.181 84 A CA 1.748 53.810 52.037 0.041 0.000 0.620 84 A CB -0.651 18.378 19.000 0.047 0.000 0.819 84 A HN 0.401 nan 8.150 nan 0.000 0.442 85 I N 0.026 120.647 120.570 0.084 0.000 2.179 85 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 85 I C 2.442 178.572 176.117 0.020 0.000 1.088 85 I CA 2.014 63.383 61.300 0.115 0.000 1.357 85 I CB -1.034 37.157 38.000 0.318 0.000 1.051 85 I HN 0.476 nan 8.210 nan 0.000 0.409 86 K N 0.952 121.404 120.400 0.086 0.000 2.026 86 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 86 K C 2.244 178.763 176.600 -0.136 0.000 1.048 86 K CA 1.903 58.104 56.287 -0.144 0.000 0.929 86 K CB 0.092 32.542 32.500 -0.084 0.000 0.713 86 K HN 0.132 nan 8.250 nan 0.000 0.439 87 S N 1.049 116.711 115.700 -0.063 0.000 2.382 87 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 87 S C 1.893 176.427 174.600 -0.110 0.000 1.027 87 S CA 1.294 59.461 58.200 -0.055 0.000 0.991 87 S CB -0.254 62.936 63.200 -0.017 0.000 0.823 87 S HN 0.278 nan 8.310 nan 0.000 0.469 88 I N 0.365 120.830 120.570 -0.176 0.000 2.163 88 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 88 I C 1.877 177.759 176.117 -0.391 0.000 1.085 88 I CA 1.455 62.578 61.300 -0.296 0.000 1.347 88 I CB -0.374 37.382 38.000 -0.406 0.000 1.044 88 I HN 0.201 nan 8.210 nan 0.000 0.408 89 F N 0.740 120.439 119.950 -0.418 0.000 2.293 89 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 89 F C 2.567 178.229 175.800 -0.231 0.000 1.086 89 F CA 1.401 59.125 58.000 -0.461 0.000 1.375 89 F CB -0.358 37.994 39.000 -1.079 0.000 1.045 89 F HN 0.129 nan 8.300 nan 0.000 0.516 90 E N 0.039 120.221 120.200 -0.030 0.000 2.076 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 90 E C 1.559 178.157 176.600 -0.003 0.000 0.979 90 E CA 1.241 57.653 56.400 0.019 0.000 0.807 90 E CB 0.060 29.769 29.700 0.016 0.000 0.761 90 E HN 0.510 nan 8.360 nan 0.000 0.454 91 Q N -0.711 119.062 119.800 -0.044 0.000 2.280 91 Q HA 0.207 4.547 4.340 -0.000 0.000 0.244 91 Q C 1.515 177.477 176.000 -0.064 0.000 0.847 91 Q CA -0.057 55.722 55.803 -0.041 0.000 0.945 91 Q CB 0.887 29.605 28.738 -0.033 0.000 1.115 91 Q HN 0.236 nan 8.270 nan 0.000 0.513 92 L N 0.604 121.760 121.223 -0.112 0.000 2.728 92 L HA 0.168 4.508 4.340 -0.000 0.000 0.238 92 L C -0.414 176.379 176.870 -0.128 0.000 1.143 92 L CA -0.161 54.602 54.840 -0.128 0.000 0.937 92 L CB 0.233 42.188 42.059 -0.174 0.000 1.225 92 L HN 0.072 nan 8.230 nan 0.000 0.507 93 Q N -0.151 119.592 119.800 -0.095 0.000 2.423 93 Q HA -0.167 4.173 4.340 -0.000 0.000 0.332 93 Q C -2.204 173.739 176.000 -0.096 0.000 1.355 93 Q CA 0.352 56.121 55.803 -0.057 0.000 0.947 93 Q CB -1.643 27.077 28.738 -0.031 0.000 1.189 93 Q HN 0.340 nan 8.270 nan 0.000 0.418 94 P HA 0.137 nan 4.420 nan 0.000 0.281 94 P C -0.221 177.021 177.300 -0.096 0.000 1.249 94 P CA -0.350 62.614 63.100 -0.227 0.000 0.810 94 P CB 1.236 32.655 31.700 -0.468 0.000 1.008 95 D N 0.321 120.676 120.400 -0.075 0.000 2.262 95 D HA 0.063 4.703 4.640 -0.000 0.000 0.212 95 D C 0.184 176.506 176.300 0.037 0.000 0.964 95 D CA 1.139 55.148 54.000 0.014 0.000 0.875 95 D CB 0.744 41.543 40.800 -0.002 0.000 0.996 95 D HN 0.540 nan 8.370 nan 0.000 0.497 96 E N -0.110 120.050 120.200 -0.068 0.000 2.356 96 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 96 E C -1.279 175.196 176.600 -0.208 0.000 0.904 96 E CA -0.636 55.736 56.400 -0.046 0.000 0.757 96 E CB 3.429 33.123 29.700 -0.010 0.000 1.232 96 E HN -0.281 nan 8.360 nan 0.000 0.442 97 V N 2.174 122.038 119.914 -0.083 0.000 2.444 97 V HA 0.266 4.386 4.120 -0.000 0.000 0.294 97 V C -0.865 175.286 176.094 0.096 0.000 1.022 97 V CA -0.628 61.587 62.300 -0.142 0.000 0.850 97 V CB 1.244 32.958 31.823 -0.181 0.000 0.992 97 V HN 0.637 nan 8.190 nan 0.000 0.426 98 H N 5.045 124.046 119.070 -0.115 0.000 2.541 98 H HA 0.464 5.020 4.556 -0.000 0.000 0.316 98 H C -0.531 174.709 175.328 -0.146 0.000 1.043 98 H CA -0.721 55.239 56.048 -0.147 0.000 1.232 98 H CB 1.795 31.486 29.762 -0.120 0.000 1.406 98 H HN 0.415 nan 8.280 nan 0.000 0.469 99 L N 5.112 126.291 121.223 -0.073 0.000 2.260 99 L HA 0.250 4.590 4.340 -0.000 0.000 0.289 99 L C -1.040 175.731 176.870 -0.165 0.000 1.057 99 L CA -0.447 54.377 54.840 -0.027 0.000 0.811 99 L CB 0.086 42.158 42.059 0.022 0.000 1.184 99 L HN 0.605 nan 8.230 nan 0.000 0.429 100 Y N 1.286 121.642 120.300 0.093 0.000 2.528 100 Y HA 0.490 5.040 4.550 -0.000 0.000 0.335 100 Y C 1.142 177.101 175.900 0.098 0.000 1.093 100 Y CA -0.222 57.933 58.100 0.091 0.000 1.134 100 Y CB 1.907 40.431 38.460 0.107 0.000 1.253 100 Y HN 0.692 nan 8.280 nan 0.000 0.478 101 G N 0.294 109.276 108.800 0.302 0.000 2.179 101 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.257 101 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.257 101 G C 0.665 175.668 174.900 0.171 0.000 1.010 101 G CA 0.499 45.786 45.100 0.311 0.000 0.736 101 G HN 1.071 nan 8.290 nan 0.000 0.513 102 A N -0.810 122.081 122.820 0.119 0.000 2.275 102 A HA 0.601 4.921 4.320 -0.000 0.000 0.212 102 A C 1.439 179.051 177.584 0.046 0.000 1.201 102 A CA 1.803 53.877 52.037 0.063 0.000 0.843 102 A CB 0.051 19.077 19.000 0.043 0.000 0.873 102 A HN 1.662 nan 8.150 nan 0.000 0.492 103 T N -4.699 109.891 114.554 0.062 0.000 2.910 103 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 103 T C 0.447 175.172 174.700 0.042 0.000 1.050 103 T CA -0.084 62.037 62.100 0.035 0.000 1.011 103 T CB 1.259 70.141 68.868 0.023 0.000 1.195 103 T HN 1.903 nan 8.240 nan 0.000 0.540 104 G N -0.795 108.016 108.800 0.018 0.000 2.855 104 G HA2 0.336 4.296 3.960 -0.000 0.000 0.352 104 G HA3 0.336 4.296 3.960 -0.000 0.000 0.352 104 G C 0.678 175.589 174.900 0.018 0.000 1.415 104 G CA 0.288 45.395 45.100 0.012 0.000 0.871 104 G HN 2.611 nan 8.290 nan 0.000 0.543 105 G N -0.181 108.624 108.800 0.008 0.000 2.583 105 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.292 105 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.292 105 G C 0.500 175.407 174.900 0.012 0.000 1.203 105 G CA 1.069 46.178 45.100 0.015 0.000 0.987 105 G HN 1.558 nan 8.290 nan 0.000 0.554 106 R N 0.555 121.075 120.500 0.032 0.000 2.449 106 R HA 0.367 4.707 4.340 -0.000 0.000 0.296 106 R C 1.639 177.931 176.300 -0.012 0.000 1.047 106 R CA -0.183 55.916 56.100 -0.002 0.000 1.018 106 R CB 0.370 30.657 30.300 -0.022 0.000 0.962 106 R HN 0.427 nan 8.270 nan 0.000 0.428 107 L N 2.390 123.585 121.223 -0.047 0.000 2.217 107 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 107 L C 1.710 178.527 176.870 -0.089 0.000 1.107 107 L CA 0.927 55.728 54.840 -0.066 0.000 0.783 107 L CB -0.369 41.649 42.059 -0.068 0.000 0.919 107 L HN 0.724 nan 8.230 nan 0.000 0.442 108 D N -1.702 118.635 120.400 -0.105 0.000 2.144 108 D HA -0.228 4.411 4.640 -0.000 0.000 0.200 108 D C 1.934 178.191 176.300 -0.071 0.000 0.978 108 D CA 1.371 55.303 54.000 -0.114 0.000 0.833 108 D CB -0.455 40.255 40.800 -0.149 0.000 0.961 108 D HN 0.290 nan 8.370 nan 0.000 0.470 109 H N 0.201 119.243 119.070 -0.047 0.000 2.395 109 H HA 0.102 4.658 4.556 -0.000 0.000 0.299 109 H C 2.266 177.552 175.328 -0.070 0.000 1.070 109 H CA 0.591 56.615 56.048 -0.040 0.000 1.356 109 H CB -0.381 29.371 29.762 -0.017 0.000 1.401 109 H HN 0.190 nan 8.280 nan 0.000 0.524 110 L N 0.267 121.513 121.223 0.038 0.000 2.017 110 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 110 L C 2.099 178.860 176.870 -0.183 0.000 1.073 110 L CA 1.078 55.885 54.840 -0.055 0.000 0.745 110 L CB -0.279 41.738 42.059 -0.070 0.000 0.894 110 L HN 0.155 nan 8.230 nan 0.000 0.432 111 L N -0.586 120.460 121.223 -0.296 0.000 2.141 111 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 111 L C 2.771 179.360 176.870 -0.469 0.000 1.094 111 L CA 0.850 55.291 54.840 -0.665 0.000 0.763 111 L CB -0.782 40.771 42.059 -0.842 0.000 0.908 111 L HN 0.331 nan 8.230 nan 0.000 0.437 112 A N -0.219 122.516 122.820 -0.142 0.000 1.972 112 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 112 A C 1.300 178.880 177.584 -0.006 0.000 1.169 112 A CA 0.970 53.015 52.037 0.014 0.000 0.635 112 A CB -0.438 18.610 19.000 0.082 0.000 0.810 112 A HN 0.385 nan 8.150 nan 0.000 0.446 116 L N 1.676 122.922 121.223 0.039 0.000 2.013 116 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 116 L C 2.123 178.919 176.870 -0.123 0.000 1.073 116 L CA 2.647 57.429 54.840 -0.096 0.000 0.753 116 L CB -0.255 41.716 42.059 -0.148 0.000 0.890 116 L HN -0.131 nan 8.230 nan 0.000 0.432 117 V N -3.483 116.328 119.914 -0.172 0.000 3.444 117 V HA -0.123 3.997 4.120 -0.000 0.000 0.271 117 V C 2.116 178.201 176.094 -0.014 0.000 1.188 117 V CA 0.694 62.935 62.300 -0.097 0.000 1.168 117 V CB -0.594 31.050 31.823 -0.299 0.000 0.810 117 V HN 0.314 nan 8.190 nan 0.000 0.500 118 L N 0.618 121.841 121.223 0.001 0.000 2.217 118 L HA 0.142 4.482 4.340 -0.000 0.000 0.211 118 L C 1.429 178.324 176.870 0.042 0.000 1.107 118 L CA 1.081 55.933 54.840 0.021 0.000 0.783 118 L CB -0.880 41.175 42.059 -0.007 0.000 0.919 118 L HN 0.508 nan 8.230 nan 0.000 0.442 119 D N -0.083 120.362 120.400 0.074 0.000 2.487 119 D HA -0.065 4.575 4.640 -0.000 0.000 0.243 119 D C -1.583 174.790 176.300 0.121 0.000 1.154 119 D CA -1.030 53.045 54.000 0.125 0.000 0.876 119 D CB 1.667 42.603 40.800 0.227 0.000 1.161 119 D HN 0.003 nan 8.370 nan 0.000 0.478 120 P HA -0.178 nan 4.420 nan 0.000 0.217 120 P C 1.558 178.830 177.300 -0.047 0.000 1.151 120 P CA 0.589 63.694 63.100 0.009 0.000 0.849 120 P CB 0.317 32.019 31.700 0.004 0.000 0.787 121 V N -1.798 118.110 119.914 -0.010 0.000 2.307 121 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 121 V C 1.972 177.832 176.094 -0.390 0.000 1.045 121 V CA 1.772 63.968 62.300 -0.173 0.000 1.024 121 V CB -1.208 30.569 31.823 -0.075 0.000 0.651 121 V HN 0.006 nan 8.190 nan 0.000 0.449 122 F N -0.247 119.621 119.950 -0.137 0.000 2.615 122 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 122 F C 2.377 178.091 175.800 -0.144 0.000 1.124 122 F CA 0.676 58.640 58.000 -0.060 0.000 1.451 122 F CB -0.399 38.683 39.000 0.138 0.000 1.103 122 F HN -0.058 nan 8.300 nan 0.000 0.569 123 R N 1.162 121.656 120.500 -0.010 0.000 2.127 123 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 123 R C 2.226 178.444 176.300 -0.137 0.000 1.134 123 R CA 1.756 57.833 56.100 -0.038 0.000 0.975 123 R CB -0.260 30.030 30.300 -0.017 0.000 0.865 123 R HN 0.503 nan 8.270 nan 0.000 0.447 124 Q N -1.085 118.495 119.800 -0.367 0.000 2.364 124 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 124 Q C 0.750 176.509 176.000 -0.402 0.000 0.977 124 Q CA 1.082 56.617 55.803 -0.446 0.000 0.885 124 Q CB -0.046 28.276 28.738 -0.693 0.000 0.941 124 Q HN 0.401 nan 8.270 nan 0.000 0.464 125 W N -0.173 120.983 121.300 -0.239 0.000 3.220 125 W HA 0.500 5.160 4.660 -0.000 0.000 0.328 125 W C 1.889 178.345 176.519 -0.104 0.000 1.205 125 W CA -0.318 56.813 57.345 -0.355 0.000 1.773 125 W CB -0.194 28.803 29.460 -0.771 0.000 1.086 125 W HN 0.338 nan 8.180 nan 0.000 0.622 126 A N 1.934 124.826 122.820 0.121 0.000 1.927 126 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 126 A C -0.192 177.483 177.584 0.152 0.000 1.185 126 A CA 1.757 53.861 52.037 0.113 0.000 0.639 126 A CB -1.795 17.258 19.000 0.089 0.000 0.820 126 A HN 0.047 nan 8.150 nan 0.000 0.451 127 P HA -0.112 nan 4.420 nan 0.000 0.225 127 P C 0.937 178.283 177.300 0.076 0.000 1.148 127 P CA 1.188 64.302 63.100 0.023 0.000 0.779 127 P CB -0.003 31.739 31.700 0.069 0.000 0.780 128 Q N -1.463 118.452 119.800 0.191 0.000 2.247 128 Q HA 0.219 4.559 4.340 -0.000 0.000 0.211 128 Q C 0.214 176.393 176.000 0.299 0.000 0.861 128 Q CA -0.082 55.879 55.803 0.264 0.000 0.949 128 Q CB 0.479 29.465 28.738 0.413 0.000 1.115 128 Q HN 0.294 nan 8.270 nan 0.000 0.507 129 I N 1.529 122.276 120.570 0.294 0.000 2.330 129 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 129 I C -0.356 175.926 176.117 0.275 0.000 1.001 129 I CA -0.473 61.007 61.300 0.300 0.000 1.193 129 I CB 1.199 39.383 38.000 0.307 0.000 1.345 129 I HN -0.157 nan 8.210 nan 0.000 0.461 130 K N 7.499 128.001 120.400 0.170 0.000 2.358 130 K HA 0.523 4.843 4.320 -0.000 0.000 0.260 130 K C -1.396 175.155 176.600 -0.081 0.000 0.956 130 K CA -0.664 55.620 56.287 -0.005 0.000 0.834 130 K CB 1.766 34.168 32.500 -0.165 0.000 1.102 130 K HN 0.556 nan 8.250 nan 0.000 0.431 131 L N 6.477 127.646 121.223 -0.090 0.000 2.292 131 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 131 L C -1.033 175.695 176.870 -0.236 0.000 1.065 131 L CA -0.488 54.281 54.840 -0.118 0.000 0.806 131 L CB 0.639 42.690 42.059 -0.013 0.000 1.175 131 L HN 0.630 nan 8.230 nan 0.000 0.431 132 I N 4.445 124.808 120.570 -0.346 0.000 2.499 132 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 132 I C -1.243 174.767 176.117 -0.178 0.000 1.048 132 I CA -0.629 60.467 61.300 -0.341 0.000 1.062 132 I CB 1.920 39.573 38.000 -0.578 0.000 1.238 132 I HN 0.569 nan 8.210 nan 0.000 0.426 133 D N 4.706 125.081 120.400 -0.042 0.000 2.732 133 D HA 0.244 4.884 4.640 -0.000 0.000 0.292 133 D C 0.546 176.894 176.300 0.080 0.000 1.135 133 D CA -0.856 53.185 54.000 0.070 0.000 1.071 133 D CB 1.237 42.080 40.800 0.070 0.000 1.457 133 D HN 0.349 nan 8.370 nan 0.000 0.547 134 K N -0.911 119.554 120.400 0.108 0.000 2.089 134 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 134 K C 1.398 178.033 176.600 0.059 0.000 1.048 134 K CA 1.922 58.263 56.287 0.090 0.000 0.926 134 K CB 0.030 32.581 32.500 0.084 0.000 0.714 134 K HN 0.447 nan 8.250 nan 0.000 0.448 135 Q N -0.598 119.229 119.800 0.046 0.000 2.217 135 Q HA 0.172 4.512 4.340 -0.000 0.000 0.217 135 Q C -0.545 175.473 176.000 0.030 0.000 0.844 135 Q CA -0.204 55.624 55.803 0.042 0.000 0.957 135 Q CB 0.905 29.669 28.738 0.044 0.000 1.127 135 Q HN 0.255 nan 8.270 nan 0.000 0.503 136 N N 0.440 119.145 118.700 0.008 0.000 2.455 136 N HA 0.368 5.108 4.740 -0.000 0.000 0.278 136 N C -1.208 174.268 175.510 -0.057 0.000 1.291 136 N CA -0.345 52.693 53.050 -0.021 0.000 0.780 136 N CB 2.240 40.706 38.487 -0.034 0.000 1.520 136 N HN -0.038 nan 8.380 nan 0.000 0.486 137 S N -0.535 115.114 115.700 -0.084 0.000 2.720 137 S HA 0.475 4.945 4.470 -0.000 0.000 0.278 137 S C -1.124 173.380 174.600 -0.160 0.000 1.172 137 S CA -0.626 57.496 58.200 -0.130 0.000 1.019 137 S CB 0.729 63.863 63.200 -0.110 0.000 1.049 137 S HN 0.218 nan 8.310 nan 0.000 0.483 138 V N 4.372 124.157 119.914 -0.215 0.000 2.459 138 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 138 V C 0.179 176.009 176.094 -0.439 0.000 1.029 138 V CA -0.655 61.445 62.300 -0.333 0.000 0.874 138 V CB 1.495 33.100 31.823 -0.364 0.000 0.985 138 V HN 0.914 nan 8.190 nan 0.000 0.438 139 R N 2.922 123.130 120.500 -0.487 0.000 2.803 139 R HA 0.723 5.063 4.340 -0.000 0.000 0.276 139 R C -1.648 174.241 176.300 -0.686 0.000 0.978 139 R CA -0.580 55.243 56.100 -0.461 0.000 0.939 139 R CB 2.423 32.594 30.300 -0.216 0.000 1.179 139 R HN 0.561 nan 8.270 nan 0.000 0.472 140 F N 1.221 121.000 119.950 -0.286 0.000 2.532 140 F HA 0.543 5.070 4.527 -0.000 0.000 0.321 140 F C -0.433 175.092 175.800 -0.458 0.000 1.089 140 F CA -0.644 57.255 58.000 -0.169 0.000 0.926 140 F CB 1.363 40.347 39.000 -0.027 0.000 1.168 140 F HN 0.271 nan 8.300 nan 0.000 0.459 141 F N 2.199 122.323 119.950 0.289 0.000 2.588 141 F HA 0.620 5.147 4.527 -0.000 0.000 0.314 141 F C -0.886 175.222 175.800 0.513 0.000 1.069 141 F CA -1.027 57.133 58.000 0.268 0.000 0.931 141 F CB 1.538 40.665 39.000 0.212 0.000 1.260 141 F HN 0.078 nan 8.300 nan 0.000 0.465 142 L N 2.751 124.326 121.223 0.587 0.000 2.352 142 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 142 L C -2.272 174.733 176.870 0.226 0.000 1.034 142 L CA -2.872 52.228 54.840 0.434 0.000 0.806 142 L CB 0.697 42.905 42.059 0.249 0.000 1.244 142 L HN 0.274 nan 8.230 nan 0.000 0.447 143 P HA 0.310 nan 4.420 nan 0.000 0.263 143 P C -0.096 176.983 177.300 -0.369 0.000 1.168 143 P CA 0.606 63.274 63.100 -0.719 0.000 0.759 143 P CB 0.366 31.892 31.700 -0.290 0.000 0.782 144 G N 1.975 110.480 108.800 -0.492 0.000 2.368 144 G HA2 0.096 4.056 3.960 -0.000 0.000 0.269 144 G HA3 0.096 4.056 3.960 -0.000 0.000 0.269 144 G C -2.106 172.521 174.900 -0.455 0.000 1.291 144 G CA -0.626 44.245 45.100 -0.383 0.000 0.903 144 G HN 0.412 nan 8.290 nan 0.000 0.483 145 D N -0.032 119.928 120.400 -0.734 0.000 2.481 145 D HA 0.664 5.304 4.640 -0.000 0.000 0.244 145 D C -1.261 174.433 176.300 -1.011 0.000 1.057 145 D CA 0.090 53.736 54.000 -0.590 0.000 0.848 145 D CB 2.260 42.859 40.800 -0.336 0.000 1.388 145 D HN 0.314 nan 8.370 nan 0.000 0.475 146 Y N -0.131 119.858 120.300 -0.519 0.000 2.644 146 Y HA 0.329 4.879 4.550 -0.000 0.000 0.338 146 Y C -0.271 175.386 175.900 -0.405 0.000 1.119 146 Y CA -0.959 56.815 58.100 -0.543 0.000 1.060 146 Y CB 2.086 39.992 38.460 -0.923 0.000 1.294 146 Y HN 0.149 nan 8.280 nan 0.000 0.472 147 Q N 2.630 122.436 119.800 0.009 0.000 2.323 147 Q HA 0.745 5.085 4.340 -0.000 0.000 0.271 147 Q C -1.711 174.364 176.000 0.125 0.000 1.048 147 Q CA -0.691 55.104 55.803 -0.013 0.000 0.792 147 Q CB 2.214 30.983 28.738 0.052 0.000 1.280 147 Q HN 0.729 nan 8.270 nan 0.000 0.441 148 I N -0.322 120.359 120.570 0.185 0.000 2.934 148 I HA 0.741 4.911 4.170 -0.000 0.000 0.306 148 I C -0.472 175.797 176.117 0.253 0.000 1.110 148 I CA -0.906 60.578 61.300 0.307 0.000 1.019 148 I CB 2.364 40.652 38.000 0.481 0.000 1.227 148 I HN 0.607 nan 8.210 nan 0.000 0.434 149 T N -0.193 114.403 114.554 0.070 0.000 2.924 149 T HA 0.418 4.768 4.350 -0.000 0.000 0.291 149 T C -0.558 173.742 174.700 -0.667 0.000 1.045 149 T CA -0.931 61.005 62.100 -0.273 0.000 1.015 149 T CB 1.961 70.734 68.868 -0.158 0.000 1.103 149 T HN 0.838 nan 8.240 nan 0.000 0.496 150 K N 1.273 120.961 120.400 -1.186 0.000 2.339 150 K HA 0.139 4.459 4.320 -0.000 0.000 0.286 150 K C -0.082 176.293 176.600 -0.375 0.000 1.050 150 K CA -0.216 55.452 56.287 -1.033 0.000 0.956 150 K CB 0.396 32.330 32.500 -0.944 0.000 0.990 150 K HN 0.667 nan 8.250 nan 0.000 0.475 151 E N 2.587 122.673 120.200 -0.190 0.000 2.344 151 E HA -0.010 4.340 4.350 -0.000 0.000 0.270 151 E C 0.904 177.448 176.600 -0.093 0.000 1.021 151 E CA -0.086 56.255 56.400 -0.098 0.000 0.887 151 E CB 1.064 30.738 29.700 -0.043 0.000 0.997 151 E HN 0.786 nan 8.360 nan 0.000 0.429 152 A N 4.306 127.080 122.820 -0.076 0.000 1.903 152 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 152 A C 1.613 179.168 177.584 -0.049 0.000 1.191 152 A CA 2.347 54.346 52.037 -0.062 0.000 0.638 152 A CB -0.432 18.543 19.000 -0.043 0.000 0.823 152 A HN 0.799 nan 8.150 nan 0.000 0.451 153 D N -1.090 119.290 120.400 -0.034 0.000 2.355 153 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 153 D C 0.245 176.528 176.300 -0.028 0.000 1.004 153 D CA 0.331 54.317 54.000 -0.024 0.000 0.880 153 D CB -0.061 40.735 40.800 -0.006 0.000 0.911 153 D HN 0.114 nan 8.370 nan 0.000 0.528 154 K N 0.489 120.868 120.400 -0.036 0.000 2.118 154 K HA 0.316 4.636 4.320 -0.000 0.000 0.267 154 K C 0.939 177.484 176.600 -0.090 0.000 0.991 154 K CA -0.508 55.759 56.287 -0.033 0.000 0.916 154 K CB 2.104 34.607 32.500 0.004 0.000 1.041 154 K HN -0.091 nan 8.250 nan 0.000 0.455 155 R N 0.700 121.083 120.500 -0.195 0.000 2.310 155 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 155 R C -0.122 175.841 176.300 -0.562 0.000 0.891 155 R CA 0.530 56.355 56.100 -0.459 0.000 1.060 155 R CB 0.419 30.243 30.300 -0.793 0.000 1.188 155 R HN 0.496 nan 8.270 nan 0.000 0.607 156 Y N 0.104 120.438 120.300 0.057 0.000 2.457 156 Y HA 0.510 5.060 4.550 0.000 0.000 0.333 156 Y C 0.056 175.964 175.900 0.014 0.000 1.119 156 Y CA -0.767 57.359 58.100 0.043 0.000 1.143 156 Y CB 1.534 40.008 38.460 0.025 0.000 1.230 156 Y HN -0.207 nan 8.280 nan 0.000 0.469 157 L N 2.287 123.579 121.223 0.115 0.000 2.385 157 L HA 0.911 5.251 4.340 -0.000 0.000 0.273 157 L C -1.276 175.501 176.870 -0.155 0.000 0.990 157 L CA -0.696 54.075 54.840 -0.115 0.000 0.821 157 L CB 1.541 43.416 42.059 -0.308 0.000 1.279 157 L HN 0.836 nan 8.230 nan 0.000 0.412 158 A N 4.109 126.729 122.820 -0.332 0.000 2.422 158 A HA 0.739 5.059 4.320 -0.000 0.000 0.302 158 A C -1.733 175.548 177.584 -0.505 0.000 1.041 158 A CA -0.372 51.519 52.037 -0.243 0.000 0.708 158 A CB 1.222 20.172 19.000 -0.082 0.000 1.257 158 A HN 0.542 nan 8.150 nan 0.000 0.414 159 F N 1.507 121.433 119.950 -0.040 0.000 2.427 159 F HA 0.525 5.052 4.527 -0.000 0.000 0.346 159 F C 0.094 175.924 175.800 0.050 0.000 1.120 159 F CA -0.486 57.450 58.000 -0.105 0.000 1.033 159 F CB 2.302 41.182 39.000 -0.199 0.000 1.126 159 F HN 0.233 nan 8.300 nan 0.000 0.462 160 V N 4.967 124.940 119.914 0.099 0.000 2.289 160 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 160 V C -2.508 173.645 176.094 0.099 0.000 1.026 160 V CA -2.021 60.344 62.300 0.109 0.000 0.807 160 V CB 0.941 32.798 31.823 0.056 0.000 1.044 160 V HN 0.483 nan 8.190 nan 0.000 0.443 161 P HA 0.281 nan 4.420 nan 0.000 0.271 161 P C -0.195 177.143 177.300 0.064 0.000 1.233 161 P CA 0.235 63.362 63.100 0.046 0.000 0.764 161 P CB 0.741 32.465 31.700 0.040 0.000 0.825 167 L N 2.533 123.863 121.223 0.178 0.000 2.341 167 L HA 0.754 5.094 4.340 -0.000 0.000 0.278 167 L C -0.780 176.095 176.870 0.008 0.000 1.005 167 L CA 0.080 54.980 54.840 0.099 0.000 0.818 167 L CB 1.971 44.010 42.059 -0.033 0.000 1.259 167 L HN 0.701 nan 8.230 nan 0.000 0.418 168 T N 6.125 120.692 114.554 0.021 0.000 2.809 168 T HA 0.599 4.949 4.350 -0.000 0.000 0.284 168 T C -0.974 173.661 174.700 -0.108 0.000 0.992 168 T CA -0.181 61.894 62.100 -0.041 0.000 0.957 168 T CB 0.999 69.874 68.868 0.011 0.000 0.942 168 T HN 0.268 nan 8.240 nan 0.000 0.439 169 L N 6.931 128.031 121.223 -0.205 0.000 2.384 169 L HA 0.379 4.719 4.340 -0.000 0.000 0.261 169 L C -1.479 175.311 176.870 -0.133 0.000 1.024 169 L CA -2.095 52.583 54.840 -0.269 0.000 0.899 169 L CB 1.616 43.390 42.059 -0.476 0.000 1.243 169 L HN 0.343 nan 8.230 nan 0.000 0.449 170 P HA 0.013 nan 4.420 nan 0.000 0.230 170 P C -0.013 177.289 177.300 0.004 0.000 1.168 170 P CA 0.655 63.741 63.100 -0.023 0.000 0.793 170 P CB 0.664 32.356 31.700 -0.014 0.000 0.851 171 D N -2.198 118.226 120.400 0.040 0.000 2.582 171 D HA 0.159 4.799 4.640 -0.000 0.000 0.246 171 D C 0.130 176.460 176.300 0.050 0.000 1.334 171 D CA -0.225 53.814 54.000 0.065 0.000 0.805 171 D CB -0.380 40.507 40.800 0.146 0.000 1.087 171 D HN -0.025 nan 8.370 nan 0.000 0.499 172 E N 0.374 120.577 120.200 0.004 0.000 2.322 172 E HA 0.513 4.863 4.350 -0.000 0.000 0.257 172 E C 1.831 178.398 176.600 -0.055 0.000 1.155 172 E CA 0.091 56.481 56.400 -0.017 0.000 0.936 172 E CB 0.688 30.381 29.700 -0.011 0.000 1.130 172 E HN 0.038 nan 8.360 nan 0.000 0.465 173 K N 0.313 120.649 120.400 -0.105 0.000 2.059 173 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 173 K C 0.250 176.600 176.600 -0.417 0.000 1.050 173 K CA 1.888 58.001 56.287 -0.289 0.000 0.927 173 K CB -0.980 31.282 32.500 -0.396 0.000 0.714 173 K HN 0.424 nan 8.250 nan 0.000 0.447 174 Y N 0.248 120.550 120.300 0.004 0.000 2.409 174 Y HA 0.464 5.014 4.550 0.000 0.000 0.339 174 Y C 0.479 176.329 175.900 -0.084 0.000 1.033 174 Y CA -1.166 56.920 58.100 -0.023 0.000 1.094 174 Y CB 2.095 40.555 38.460 -0.001 0.000 1.210 174 Y HN 0.322 nan 8.280 nan 0.000 0.456 175 Q N 2.290 122.119 119.800 0.048 0.000 2.359 175 Q HA 0.828 5.168 4.340 -0.000 0.000 0.275 175 Q C -1.531 174.377 176.000 -0.152 0.000 1.082 175 Q CA -1.103 54.657 55.803 -0.071 0.000 0.849 175 Q CB 2.963 31.673 28.738 -0.047 0.000 1.377 175 Q HN 0.552 nan 8.270 nan 0.000 0.452 176 L N 0.721 121.822 121.223 -0.204 0.000 2.455 176 L HA 0.427 4.767 4.340 -0.000 0.000 0.264 176 L C -1.440 175.346 176.870 -0.140 0.000 0.968 176 L CA -0.838 53.859 54.840 -0.238 0.000 0.827 176 L CB 2.327 44.140 42.059 -0.411 0.000 1.317 176 L HN 0.594 nan 8.230 nan 0.000 0.407 177 D N 3.074 123.422 120.400 -0.087 0.000 2.464 177 D HA 0.492 5.132 4.640 -0.000 0.000 0.243 177 D C 0.490 176.793 176.300 0.005 0.000 1.104 177 D CA 0.086 54.064 54.000 -0.037 0.000 0.883 177 D CB 1.446 42.231 40.800 -0.024 0.000 1.050 177 D HN 0.720 nan 8.370 nan 0.000 0.524 178 A N 2.800 125.638 122.820 0.031 0.000 2.704 178 A HA -0.057 4.263 4.320 -0.000 0.000 0.299 178 A C 0.783 178.481 177.584 0.191 0.000 1.507 178 A CA 0.875 52.986 52.037 0.125 0.000 0.776 178 A CB -2.026 17.025 19.000 0.086 0.000 1.027 178 A HN 0.936 nan 8.150 nan 0.000 0.475 179 A N -0.435 122.433 122.820 0.080 0.000 2.488 179 A HA 0.490 4.810 4.320 -0.000 0.000 0.249 179 A C -0.139 177.515 177.584 0.117 0.000 1.083 179 A CA 0.436 52.517 52.037 0.073 0.000 0.768 179 A CB 0.039 18.995 19.000 -0.073 0.000 1.017 179 A HN 1.546 nan 8.150 nan 0.000 0.496 180 Y N 2.678 122.962 120.300 -0.028 0.000 2.342 180 Y HA 0.484 5.034 4.550 -0.000 0.000 0.334 180 Y C 0.044 175.865 175.900 -0.132 0.000 1.067 180 Y CA -1.039 56.944 58.100 -0.196 0.000 1.128 180 Y CB 1.299 39.610 38.460 -0.248 0.000 1.200 180 Y HN 0.828 nan 8.280 nan 0.000 0.464 181 N N 2.690 120.795 118.700 -0.992 0.000 2.296 181 N HA 0.594 5.334 4.740 -0.000 0.000 0.294 181 N C -0.882 173.849 175.510 -1.297 0.000 1.033 181 N CA -0.617 51.892 53.050 -0.900 0.000 0.839 181 N CB 2.147 40.352 38.487 -0.471 0.000 1.395 181 N HN 0.589 nan 8.380 nan 0.000 0.479 182 A N 0.932 123.057 122.820 -1.159 0.000 2.308 182 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 182 A C -0.770 176.561 177.584 -0.422 0.000 1.216 182 A CA 0.293 51.935 52.037 -0.659 0.000 0.864 182 A CB -0.659 18.209 19.000 -0.220 0.000 0.902 182 A HN 0.768 nan 8.150 nan 0.000 0.499 183 Y N -4.230 115.961 120.300 -0.183 0.000 2.713 183 Y HA 0.598 5.148 4.550 -0.000 0.000 0.335 183 Y C -3.241 172.586 175.900 -0.121 0.000 1.222 183 Y CA -3.661 54.361 58.100 -0.131 0.000 1.061 183 Y CB 0.074 38.474 38.460 -0.100 0.000 1.314 183 Y HN -0.132 nan 8.280 nan 0.000 0.453 184 P HA 0.257 nan 4.420 nan 0.000 0.265 184 P C -0.687 176.691 177.300 0.130 0.000 1.193 184 P CA 0.735 63.888 63.100 0.089 0.000 0.765 184 P CB 1.209 32.969 31.700 0.100 0.000 0.823 185 I N 1.118 121.706 120.570 0.029 0.000 2.686 185 I HA 0.191 4.361 4.170 -0.000 0.000 0.295 185 I C -0.038 176.000 176.117 -0.132 0.000 1.114 185 I CA -0.733 60.502 61.300 -0.108 0.000 1.038 185 I CB 2.432 40.254 38.000 -0.297 0.000 1.238 185 I HN 0.214 nan 8.210 nan 0.000 0.420 186 S N 4.999 120.577 115.700 -0.203 0.000 2.532 186 S HA 0.366 4.836 4.470 -0.000 0.000 0.318 186 S C -1.216 173.284 174.600 -0.167 0.000 1.083 186 S CA -0.488 57.647 58.200 -0.108 0.000 1.131 186 S CB 0.115 63.277 63.200 -0.062 0.000 0.973 186 S HN 0.453 nan 8.310 nan 0.000 0.468 187 W N 4.938 126.244 121.300 0.009 0.000 1.836 187 W HA 0.484 5.144 4.660 0.000 0.000 0.449 187 W C 0.878 177.400 176.519 0.005 0.000 0.787 187 W CA -0.635 56.718 57.345 0.013 0.000 1.729 187 W CB -0.295 29.198 29.460 0.054 0.000 1.802 187 W HN 0.763 nan 8.180 nan 0.000 0.257 188 A N 1.348 124.235 122.820 0.111 0.000 2.313 188 A HA 0.460 4.780 4.320 -0.000 0.000 0.261 188 A C 1.223 178.856 177.584 0.082 0.000 1.090 188 A CA 0.149 52.218 52.037 0.053 0.000 0.807 188 A CB 0.220 19.203 19.000 -0.029 0.000 1.055 188 A HN 0.659 nan 8.150 nan 0.000 0.492 189 S N -0.252 115.489 115.700 0.067 0.000 3.635 189 S HA -0.149 4.321 4.470 -0.000 0.000 0.328 189 S C 0.373 175.151 174.600 0.296 0.000 1.135 189 S CA 0.934 59.218 58.200 0.139 0.000 0.942 189 S CB -1.910 61.319 63.200 0.049 0.000 0.930 189 S HN 0.949 nan 8.310 nan 0.000 0.512 190 N N 1.740 120.606 118.700 0.277 0.000 2.364 190 N HA 0.667 5.407 4.740 -0.000 0.000 0.264 190 N C 0.076 175.706 175.510 0.199 0.000 1.263 190 N CA 0.921 54.178 53.050 0.345 0.000 0.959 190 N CB 0.896 39.565 38.487 0.303 0.000 1.204 190 N HN 0.670 nan 8.380 nan 0.000 0.550 191 E N -0.415 119.838 120.200 0.089 0.000 2.390 191 E HA 0.439 4.789 4.350 -0.000 0.000 0.280 191 E C -1.383 175.207 176.600 -0.017 0.000 0.992 191 E CA -0.700 55.724 56.400 0.041 0.000 0.790 191 E CB 0.235 29.976 29.700 0.068 0.000 1.248 191 E HN 0.412 nan 8.360 nan 0.000 0.447 192 F N 1.293 121.256 119.950 0.023 0.000 2.529 192 F HA 0.417 4.944 4.527 -0.000 0.000 0.365 192 F C 1.383 177.186 175.800 0.004 0.000 1.102 192 F CA 0.838 58.853 58.000 0.025 0.000 1.271 192 F CB 1.811 40.815 39.000 0.007 0.000 1.120 192 F HN 0.332 nan 8.300 nan 0.000 0.579 193 S N 2.822 118.641 115.700 0.197 0.000 2.406 193 S HA 0.651 5.121 4.470 -0.000 0.000 0.224 193 S C -0.065 174.614 174.600 0.131 0.000 1.426 193 S CA 0.327 58.592 58.200 0.107 0.000 1.179 193 S CB -0.525 62.703 63.200 0.046 0.000 1.042 193 S HN 1.216 nan 8.310 nan 0.000 0.479 194 G N 4.010 112.881 108.800 0.118 0.000 2.362 194 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.517 194 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.517 194 G C 0.077 175.019 174.900 0.070 0.000 1.256 194 G CA -0.489 44.664 45.100 0.089 0.000 1.027 194 G HN 0.447 nan 8.290 nan 0.000 0.491 195 N N 0.159 118.876 118.700 0.028 0.000 2.376 195 N HA 0.116 4.856 4.740 -0.000 0.000 0.177 195 N C 1.340 176.790 175.510 -0.100 0.000 1.024 195 N CA 1.814 54.827 53.050 -0.062 0.000 0.893 195 N CB 0.095 38.553 38.487 -0.048 0.000 0.980 195 N HN 1.092 nan 8.380 nan 0.000 0.439 196 T N -2.922 111.668 114.554 0.060 0.000 2.926 196 T HA 0.802 5.152 4.350 -0.000 0.000 0.289 196 T C 0.039 174.917 174.700 0.296 0.000 1.054 196 T CA -0.882 61.286 62.100 0.112 0.000 1.015 196 T CB 2.429 71.305 68.868 0.013 0.000 1.167 196 T HN 0.021 nan 8.240 nan 0.000 0.526 197 G N -0.101 108.837 108.800 0.231 0.000 2.696 197 G HA2 0.657 4.617 3.960 -0.000 0.000 0.295 197 G HA3 0.657 4.617 3.960 -0.000 0.000 0.295 197 G C -1.925 172.877 174.900 -0.163 0.000 1.398 197 G CA -0.793 44.386 45.100 0.132 0.000 0.920 197 G HN 0.903 nan 8.290 nan 0.000 0.492 198 H N -0.910 118.298 119.070 0.231 0.000 2.855 198 H HA 0.821 5.377 4.556 -0.000 0.000 0.363 198 H C -0.581 174.899 175.328 0.254 0.000 1.185 198 H CA -0.641 55.512 56.048 0.176 0.000 1.174 198 H CB 2.208 31.995 29.762 0.042 0.000 1.857 198 H HN 0.737 nan 8.280 nan 0.000 0.565 199 F N -2.307 117.709 119.950 0.110 0.000 2.744 199 F HA 0.730 5.257 4.527 0.000 0.000 0.311 199 F C -1.579 174.298 175.800 0.129 0.000 1.144 199 F CA -0.781 57.213 58.000 -0.009 0.000 0.938 199 F CB 1.253 40.143 39.000 -0.183 0.000 1.292 199 F HN 0.450 nan 8.300 nan 0.000 0.444 200 S N 1.554 117.431 115.700 0.295 0.000 2.536 200 S HA 0.865 5.335 4.470 -0.000 0.000 0.271 200 S C -1.596 173.276 174.600 0.454 0.000 1.134 200 S CA -0.736 57.619 58.200 0.258 0.000 0.897 200 S CB 2.085 65.322 63.200 0.062 0.000 1.094 200 S HN 1.025 nan 8.310 nan 0.000 0.473 201 F N 0.027 120.085 119.950 0.179 0.000 2.668 201 F HA 0.677 5.204 4.527 -0.000 0.000 0.309 201 F C -0.131 175.772 175.800 0.171 0.000 1.117 201 F CA -1.258 56.854 58.000 0.186 0.000 0.951 201 F CB 0.702 39.837 39.000 0.225 0.000 1.323 201 F HN 0.486 nan 8.300 nan 0.000 0.451 202 D N 0.399 120.933 120.400 0.223 0.000 2.398 202 D HA 0.580 5.220 4.640 -0.000 0.000 0.210 202 D C 0.180 176.554 176.300 0.125 0.000 1.094 202 D CA 0.565 54.623 54.000 0.096 0.000 0.839 202 D CB 0.743 41.628 40.800 0.142 0.000 0.963 202 D HN 0.897 nan 8.370 nan 0.000 0.506 203 A N -1.007 121.971 122.820 0.264 0.000 2.536 203 A HA 0.698 5.018 4.320 -0.000 0.000 0.293 203 A C 0.609 178.406 177.584 0.355 0.000 1.119 203 A CA -0.181 52.002 52.037 0.243 0.000 0.654 203 A CB 0.680 19.798 19.000 0.196 0.000 1.291 203 A HN 0.774 nan 8.150 nan 0.000 0.439 204 G N -1.683 107.263 108.800 0.244 0.000 2.564 204 G HA2 0.193 4.153 3.960 -0.000 0.000 0.273 204 G HA3 0.193 4.153 3.960 -0.000 0.000 0.273 204 G C -0.190 174.905 174.900 0.326 0.000 1.242 204 G CA 0.197 45.431 45.100 0.225 0.000 0.951 204 G HN 1.993 nan 8.290 nan 0.000 0.564 205 V N 0.677 120.757 119.914 0.277 0.000 2.709 205 V HA 0.691 4.811 4.120 -0.000 0.000 0.308 205 V C 0.152 176.370 176.094 0.208 0.000 1.062 205 V CA -0.727 61.765 62.300 0.320 0.000 0.901 205 V CB 1.817 33.780 31.823 0.233 0.000 1.003 205 V HN 0.834 nan 8.190 nan 0.000 0.425 206 L N 3.716 125.024 121.223 0.142 0.000 2.333 206 L HA 0.863 5.203 4.340 -0.000 0.000 0.280 206 L C 0.031 176.995 176.870 0.157 0.000 1.004 206 L CA -0.401 54.382 54.840 -0.095 0.000 0.820 206 L CB 1.702 43.279 42.059 -0.805 0.000 1.247 206 L HN 0.845 nan 8.230 nan 0.000 0.416 207 A N 4.824 127.706 122.820 0.103 0.000 2.312 207 A HA 0.732 5.052 4.320 -0.000 0.000 0.326 207 A C -1.012 176.490 177.584 -0.136 0.000 1.172 207 A CA -0.448 51.569 52.037 -0.033 0.000 0.821 207 A CB 1.614 20.608 19.000 -0.009 0.000 1.166 207 A HN 0.456 nan 8.150 nan 0.000 0.493 208 V N 3.321 123.104 119.914 -0.219 0.000 2.483 208 V HA 0.406 4.526 4.120 -0.000 0.000 0.297 208 V C -0.629 175.282 176.094 -0.306 0.000 1.027 208 V CA -0.103 61.993 62.300 -0.340 0.000 0.855 208 V CB 1.351 33.002 31.823 -0.288 0.000 0.995 208 V HN 0.735 nan 8.190 nan 0.000 0.424 209 I N 4.425 124.805 120.570 -0.318 0.000 2.389 209 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 209 I C -0.222 175.803 176.117 -0.153 0.000 0.999 209 I CA -0.453 60.722 61.300 -0.209 0.000 1.129 209 I CB 1.816 39.722 38.000 -0.157 0.000 1.288 209 I HN 0.528 nan 8.210 nan 0.000 0.444 210 Q N 5.192 124.941 119.800 -0.084 0.000 2.314 210 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 210 Q C -0.581 175.430 176.000 0.018 0.000 0.951 210 Q CA -0.501 55.300 55.803 -0.003 0.000 0.909 210 Q CB 2.372 31.135 28.738 0.042 0.000 1.236 210 Q HN 0.828 nan 8.270 nan 0.000 0.444 211 S N 2.533 118.283 115.700 0.083 0.000 2.704 211 S HA 0.864 5.334 4.470 -0.000 0.000 0.296 211 S C -0.686 174.035 174.600 0.202 0.000 1.138 211 S CA -1.005 57.266 58.200 0.117 0.000 0.875 211 S CB 2.321 65.586 63.200 0.109 0.000 1.151 211 S HN 0.738 nan 8.310 nan 0.000 0.500 212 R N -0.159 120.457 120.500 0.193 0.000 2.831 212 R HA 0.648 4.988 4.340 -0.000 0.000 0.266 212 R C -1.754 174.678 176.300 0.221 0.000 1.051 212 R CA -0.944 55.276 56.100 0.199 0.000 0.943 212 R CB 0.449 30.795 30.300 0.075 0.000 1.228 212 R HN 0.529 nan 8.270 nan 0.000 0.467 213 D N 0.242 120.771 120.400 0.216 0.000 2.340 213 D HA 0.078 4.718 4.640 -0.000 0.000 0.251 213 D C -0.817 175.535 176.300 0.085 0.000 1.080 213 D CA -0.037 54.053 54.000 0.150 0.000 0.971 213 D CB 1.232 42.128 40.800 0.160 0.000 1.137 213 D HN 0.429 nan 8.370 nan 0.000 0.475 214 D N 0.623 121.058 120.400 0.058 0.000 2.483 214 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 214 D C -0.094 176.228 176.300 0.038 0.000 1.173 214 D CA -0.148 53.877 54.000 0.042 0.000 0.964 214 D CB 0.076 40.893 40.800 0.029 0.000 1.046 214 D HN 0.024 nan 8.370 nan 0.000 0.517 218 D N 1.438 121.848 120.400 0.016 0.000 2.178 218 D HA 0.021 4.661 4.640 -0.000 0.000 0.201 218 D C 1.892 178.201 176.300 0.015 0.000 0.980 218 D CA 1.595 55.606 54.000 0.017 0.000 0.842 218 D CB -0.308 40.507 40.800 0.026 0.000 0.948 218 D HN 0.581 nan 8.370 nan 0.000 0.472 219 A N -0.052 122.777 122.820 0.015 0.000 2.216 219 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 219 A C 2.027 179.616 177.584 0.009 0.000 1.160 219 A CA 0.543 52.587 52.037 0.013 0.000 0.725 219 A CB -0.373 18.634 19.000 0.013 0.000 0.784 219 A HN 0.229 nan 8.150 nan 0.000 0.472 220 L N -2.124 119.104 121.223 0.008 0.000 2.609 220 L HA 0.430 4.770 4.340 -0.000 0.000 0.230 220 L C 0.989 177.862 176.870 0.004 0.000 1.087 220 L CA 0.599 55.442 54.840 0.005 0.000 0.874 220 L CB -0.188 41.873 42.059 0.004 0.000 1.114 220 L HN 0.583 nan 8.230 nan 0.000 0.488 221 E N 0.000 120.203 120.200 0.006 0.000 2.725 221 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 221 E CA 0.000 56.403 56.400 0.005 0.000 0.976 221 E CB 0.000 29.702 29.700 0.003 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440