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 3mck_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVMMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLEW YMQKPGQSPM DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SSVEAEDLGV FYcFQGSRVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 0.000 176.285 176.300 -0.025 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 V N 1.215 121.103 119.914 -0.043 0.000 2.555 2 V HA 0.271 4.388 4.120 -0.004 0.000 0.286 2 V C 0.485 176.556 176.094 -0.039 0.000 1.044 2 V CA 0.042 62.315 62.300 -0.045 0.000 1.026 2 V CB 0.828 32.606 31.823 -0.075 0.000 0.981 2 V HN 0.512 nan 8.190 nan 0.000 0.480 3 M N 6.444 126.035 119.600 -0.016 0.000 2.036 3 M HA 0.453 4.931 4.480 -0.004 0.000 0.337 3 M C -0.693 175.613 176.300 0.010 0.000 1.012 3 M CA -0.372 54.929 55.300 0.002 0.000 0.962 3 M CB 0.745 33.353 32.600 0.013 0.000 1.423 3 M HN 0.504 nan 8.290 nan 0.000 0.405 4 M N 3.571 123.175 119.600 0.006 0.000 2.120 4 M HA 0.330 4.808 4.480 -0.004 0.000 0.354 4 M C -0.518 175.816 176.300 0.058 0.000 1.287 4 M CA 0.008 55.318 55.300 0.016 0.000 1.103 4 M CB 0.251 32.838 32.600 -0.022 0.000 1.623 4 M HN 0.462 nan 8.290 nan 0.000 0.471 5 T N 3.392 117.991 114.554 0.075 0.000 2.829 5 T HA 0.556 4.903 4.350 -0.004 0.000 0.280 5 T C -0.111 174.663 174.700 0.123 0.000 0.999 5 T CA -0.810 61.345 62.100 0.092 0.000 0.983 5 T CB 2.023 70.937 68.868 0.076 0.000 0.968 5 T HN 0.501 nan 8.240 nan 0.000 0.446 6 Q N 1.218 121.100 119.800 0.137 0.000 2.337 6 Q HA 0.655 4.992 4.340 -0.004 0.000 0.266 6 Q C -0.567 175.517 176.000 0.140 0.000 1.023 6 Q CA -0.806 55.104 55.803 0.178 0.000 0.829 6 Q CB 2.282 31.149 28.738 0.216 0.000 1.306 6 Q HN 0.711 nan 8.270 nan 0.000 0.449 7 T N 1.807 116.446 114.554 0.143 0.000 2.921 7 T HA 0.590 4.937 4.350 -0.004 0.000 0.297 7 T C -2.707 172.041 174.700 0.080 0.000 1.013 7 T CA -1.958 60.199 62.100 0.096 0.000 0.990 7 T CB 1.475 70.389 68.868 0.076 0.000 1.023 7 T HN 0.294 nan 8.240 nan 0.000 0.447 8 P HA 0.406 nan 4.420 nan 0.000 0.284 8 P C 0.751 178.087 177.300 0.060 0.000 1.292 8 P CA -0.701 62.428 63.100 0.048 0.000 0.800 8 P CB 1.154 32.871 31.700 0.028 0.000 1.188 9 L N -0.867 120.385 121.223 0.048 0.000 2.375 9 L HA 0.075 4.413 4.340 -0.004 0.000 0.215 9 L C 1.131 178.027 176.870 0.043 0.000 1.108 9 L CA 0.828 55.699 54.840 0.052 0.000 0.830 9 L CB -0.301 41.780 42.059 0.037 0.000 0.959 9 L HN 0.440 nan 8.230 nan 0.000 0.457 10 S N -0.197 115.522 115.700 0.031 0.000 2.547 10 S HA 0.606 5.073 4.470 -0.004 0.000 0.281 10 S C -1.064 173.558 174.600 0.037 0.000 1.118 10 S CA -0.696 57.525 58.200 0.034 0.000 0.947 10 S CB 2.492 65.695 63.200 0.005 0.000 1.053 10 S HN 0.005 nan 8.310 nan 0.000 0.482 11 L N 3.343 124.599 121.223 0.055 0.000 2.388 11 L HA 0.609 4.946 4.340 -0.004 0.000 0.267 11 L C -2.874 174.041 176.870 0.075 0.000 0.995 11 L CA -1.827 53.041 54.840 0.047 0.000 0.864 11 L CB 1.554 43.623 42.059 0.016 0.000 1.216 11 L HN 0.463 nan 8.230 nan 0.000 0.430 12 P HA 0.224 nan 4.420 nan 0.000 0.271 12 P C -1.049 176.309 177.300 0.096 0.000 1.226 12 P CA 0.052 63.234 63.100 0.138 0.000 0.765 12 P CB 1.240 33.046 31.700 0.175 0.000 0.835 13 V N 3.322 123.291 119.914 0.091 0.000 2.841 13 V HA 0.332 4.449 4.120 -0.004 0.000 0.310 13 V C -0.021 176.097 176.094 0.041 0.000 1.090 13 V CA -0.434 61.896 62.300 0.050 0.000 0.930 13 V CB 2.554 34.399 31.823 0.035 0.000 1.014 13 V HN 0.415 nan 8.190 nan 0.000 0.425 14 S N 3.663 119.374 115.700 0.019 0.000 2.616 14 S HA 0.582 5.049 4.470 -0.004 0.000 0.277 14 S C -0.480 174.118 174.600 -0.003 0.000 1.234 14 S CA -0.464 57.739 58.200 0.004 0.000 1.028 14 S CB 1.175 64.373 63.200 -0.004 0.000 0.988 14 S HN 0.460 nan 8.310 nan 0.000 0.522 15 L N 2.746 123.966 121.223 -0.006 0.000 2.462 15 L HA 0.366 4.704 4.340 -0.004 0.000 0.272 15 L C 1.463 178.322 176.870 -0.018 0.000 1.166 15 L CA 1.619 56.453 54.840 -0.010 0.000 0.880 15 L CB -0.187 41.867 42.059 -0.008 0.000 1.142 15 L HN 1.023 nan 8.230 nan 0.000 0.473 16 G N 2.149 110.933 108.800 -0.027 0.000 2.284 16 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.216 16 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.216 16 G C 0.323 175.197 174.900 -0.043 0.000 1.009 16 G CA -0.076 45.002 45.100 -0.035 0.000 0.625 16 G HN 0.551 nan 8.290 nan 0.000 0.501 17 D N 1.701 122.079 120.400 -0.037 0.000 2.406 17 D HA 0.386 5.023 4.640 -0.004 0.000 0.234 17 D C 1.032 177.293 176.300 -0.064 0.000 1.196 17 D CA 0.511 54.486 54.000 -0.041 0.000 0.881 17 D CB 0.316 41.098 40.800 -0.029 0.000 1.205 17 D HN 0.564 nan 8.370 nan 0.000 0.453 18 Q N -0.198 119.563 119.800 -0.065 0.000 2.293 18 Q HA 0.573 4.911 4.340 -0.004 0.000 0.251 18 Q C -0.718 175.227 176.000 -0.091 0.000 0.930 18 Q CA -0.479 55.273 55.803 -0.085 0.000 0.893 18 Q CB 1.453 30.147 28.738 -0.074 0.000 1.215 18 Q HN 0.445 nan 8.270 nan 0.000 0.425 19 A N 1.545 124.289 122.820 -0.126 0.000 2.393 19 A HA 0.708 5.026 4.320 -0.004 0.000 0.306 19 A C -1.034 176.445 177.584 -0.175 0.000 1.050 19 A CA -0.653 51.298 52.037 -0.143 0.000 0.724 19 A CB 1.600 20.495 19.000 -0.174 0.000 1.248 19 A HN 0.588 nan 8.150 nan 0.000 0.424 20 S N 1.410 117.018 115.700 -0.153 0.000 2.594 20 S HA 0.679 5.146 4.470 -0.004 0.000 0.296 20 S C -0.739 173.773 174.600 -0.147 0.000 1.124 20 S CA -0.292 57.815 58.200 -0.156 0.000 1.011 20 S CB 0.905 64.048 63.200 -0.094 0.000 1.016 20 S HN 0.565 nan 8.310 nan 0.000 0.485 21 I N 1.765 122.211 120.570 -0.206 0.000 2.509 21 I HA 0.466 4.633 4.170 -0.004 0.000 0.293 21 I C -0.045 176.087 176.117 0.025 0.000 1.020 21 I CA -0.533 60.705 61.300 -0.103 0.000 1.088 21 I CB 2.135 40.049 38.000 -0.143 0.000 1.267 21 I HN 0.427 nan 8.210 nan 0.000 0.430 22 S N 3.522 119.319 115.700 0.160 0.000 2.565 22 S HA 0.443 4.911 4.470 -0.004 0.000 0.290 22 S C -0.828 174.021 174.600 0.414 0.000 1.150 22 S CA -0.566 57.794 58.200 0.267 0.000 1.058 22 S CB 1.660 64.956 63.200 0.160 0.000 1.032 22 S HN 0.735 nan 8.310 nan 0.000 0.510 23 c N 3.794 122.688 118.600 0.491 0.000 2.344 23 c HA 0.634 5.201 4.570 -0.004 0.000 0.326 23 c C -0.186 174.113 174.090 0.347 0.000 1.201 23 c CA -0.710 55.834 56.329 0.359 0.000 1.410 23 c CB -0.249 42.361 42.510 0.166 0.000 2.070 23 c HN 1.016 nan 8.230 nan 0.000 0.445 24 R N 4.235 124.868 120.500 0.222 0.000 2.255 24 R HA 0.598 4.936 4.340 -0.004 0.000 0.326 24 R C 0.292 176.680 176.300 0.147 0.000 0.986 24 R CA 0.091 56.301 56.100 0.183 0.000 0.847 24 R CB 1.047 31.413 30.300 0.109 0.000 1.111 24 R HN 0.885 nan 8.270 nan 0.000 0.452 25 S N 2.085 117.890 115.700 0.176 0.000 2.672 25 S HA 0.128 4.595 4.470 -0.004 0.000 0.276 25 S C 0.957 175.600 174.600 0.072 0.000 1.207 25 S CA -0.283 57.979 58.200 0.103 0.000 1.002 25 S CB 1.744 65.011 63.200 0.112 0.000 0.998 25 S HN 0.729 nan 8.310 nan 0.000 0.542 26 S N -0.058 115.666 115.700 0.040 0.000 2.496 26 S HA 0.093 4.560 4.470 -0.004 0.000 0.224 26 S C 0.407 175.023 174.600 0.026 0.000 0.996 26 S CA 0.028 58.245 58.200 0.028 0.000 0.927 26 S CB -0.808 62.401 63.200 0.016 0.000 0.774 26 S HN 0.950 nan 8.310 nan 0.000 0.524 27 Q N -0.388 119.431 119.800 0.032 0.000 2.522 27 Q HA 0.595 4.932 4.340 -0.004 0.000 0.285 27 Q C -0.926 175.105 176.000 0.051 0.000 0.982 27 Q CA -0.841 54.980 55.803 0.030 0.000 0.805 27 Q CB 0.985 29.732 28.738 0.014 0.000 1.457 27 Q HN -0.036 nan 8.270 nan 0.000 0.394 28 S N 0.321 116.050 115.700 0.048 0.000 2.558 28 S HA 0.096 4.563 4.470 -0.004 0.000 0.291 28 S C 0.391 175.038 174.600 0.079 0.000 1.306 28 S CA -0.048 58.194 58.200 0.069 0.000 1.056 28 S CB 0.061 63.288 63.200 0.044 0.000 0.836 28 S HN 0.571 nan 8.310 nan 0.000 0.504 29 L N 4.562 125.856 121.223 0.118 0.000 2.693 29 L HA 0.238 4.576 4.340 -0.004 0.000 0.235 29 L C 0.234 177.164 176.870 0.100 0.000 1.127 29 L CA -0.334 54.566 54.840 0.099 0.000 0.914 29 L CB 0.143 42.244 42.059 0.070 0.000 1.193 29 L HN 0.585 nan 8.230 nan 0.000 0.502 30 V N -2.686 117.278 119.914 0.085 0.000 2.673 30 V HA 0.054 4.171 4.120 -0.004 0.000 0.303 30 V C 0.704 176.866 176.094 0.112 0.000 1.046 30 V CA -0.306 62.032 62.300 0.062 0.000 1.126 30 V CB 0.358 32.206 31.823 0.041 0.000 0.934 30 V HN 0.132 nan 8.190 nan 0.000 0.487 31 H N 3.312 122.366 119.070 -0.027 0.000 2.394 31 H HA 0.317 4.870 4.556 -0.005 0.000 0.258 31 H C 1.832 177.173 175.328 0.022 0.000 1.608 31 H CA 0.798 56.862 56.048 0.026 0.000 1.531 31 H CB 0.950 30.751 29.762 0.064 0.000 1.700 31 H HN 0.810 nan 8.280 nan 0.000 0.779 32 S N -0.780 114.916 115.700 -0.007 0.000 2.436 32 S HA -0.051 4.416 4.470 -0.004 0.000 0.228 32 S C 0.755 175.395 174.600 0.067 0.000 1.014 32 S CA 0.390 58.593 58.200 0.004 0.000 0.950 32 S CB -0.285 62.901 63.200 -0.022 0.000 0.784 32 S HN 0.525 nan 8.310 nan 0.000 0.504 33 N N -0.015 118.767 118.700 0.136 0.000 2.476 33 N HA 0.415 5.153 4.740 -0.004 0.000 0.275 33 N C 1.017 176.561 175.510 0.057 0.000 1.190 33 N CA 0.425 53.530 53.050 0.091 0.000 0.977 33 N CB 1.092 39.639 38.487 0.099 0.000 1.200 33 N HN 0.105 nan 8.380 nan 0.000 0.515 34 G N 0.042 108.854 108.800 0.020 0.000 2.534 34 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.217 34 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.217 34 G C 0.138 175.012 174.900 -0.044 0.000 1.128 34 G CA 0.210 45.309 45.100 -0.002 0.000 0.784 34 G HN 0.837 nan 8.290 nan 0.000 0.542 35 N N 0.044 118.682 118.700 -0.102 0.000 2.458 35 N HA 0.357 5.094 4.740 -0.004 0.000 0.270 35 N C -0.663 174.581 175.510 -0.444 0.000 1.102 35 N CA -0.331 52.584 53.050 -0.223 0.000 0.967 35 N CB 1.063 39.418 38.487 -0.220 0.000 1.078 35 N HN -0.182 nan 8.380 nan 0.000 0.471 36 T N 2.023 116.385 114.554 -0.320 0.000 2.845 36 T HA 0.128 4.475 4.350 -0.004 0.000 0.288 36 T C -0.608 173.867 174.700 -0.375 0.000 0.980 36 T CA -0.152 61.786 62.100 -0.270 0.000 1.071 36 T CB 0.236 69.100 68.868 -0.006 0.000 0.941 36 T HN 0.449 nan 8.240 nan 0.000 0.487 37 Y N 3.087 123.358 120.300 -0.047 0.000 2.958 37 Y HA 0.420 4.967 4.550 -0.004 0.000 0.336 37 Y C 0.011 175.817 175.900 -0.156 0.000 1.160 37 Y CA -0.895 57.160 58.100 -0.076 0.000 1.292 37 Y CB 0.460 38.857 38.460 -0.104 0.000 1.306 37 Y HN 0.214 nan 8.280 nan 0.000 0.547 38 L N 3.638 124.807 121.223 -0.090 0.000 2.325 38 L HA 0.566 4.903 4.340 -0.004 0.000 0.281 38 L C -0.835 175.921 176.870 -0.191 0.000 1.004 38 L CA -0.277 54.363 54.840 -0.333 0.000 0.823 38 L CB 1.441 43.006 42.059 -0.823 0.000 1.236 38 L HN 0.576 nan 8.230 nan 0.000 0.415 39 E N 3.833 123.930 120.200 -0.172 0.000 2.320 39 E HA 0.441 4.789 4.350 -0.004 0.000 0.264 39 E C -1.850 174.601 176.600 -0.247 0.000 0.923 39 E CA -0.524 55.836 56.400 -0.066 0.000 0.796 39 E CB 2.073 31.824 29.700 0.086 0.000 1.262 39 E HN 0.495 nan 8.360 nan 0.000 0.428 40 W N 1.138 122.457 121.300 0.032 0.000 2.619 40 W HA 0.392 5.049 4.660 -0.005 0.000 0.327 40 W C -1.087 175.427 176.519 -0.009 0.000 1.027 40 W CA -0.455 56.970 57.345 0.134 0.000 1.233 40 W CB 0.913 30.453 29.460 0.133 0.000 1.370 40 W HN 0.437 nan 8.180 nan 0.000 0.453 41 Y N 3.276 123.818 120.300 0.404 0.000 2.528 41 Y HA 0.684 5.231 4.550 -0.004 0.000 0.335 41 Y C 0.489 176.521 175.900 0.221 0.000 1.093 41 Y CA -1.498 56.756 58.100 0.257 0.000 1.134 41 Y CB 1.922 40.535 38.460 0.254 0.000 1.253 41 Y HN 0.371 nan 8.280 nan 0.000 0.478 42 M N 1.205 120.906 119.600 0.167 0.000 2.619 42 M HA 0.664 5.141 4.480 -0.004 0.000 0.297 42 M C -1.775 174.486 176.300 -0.064 0.000 1.229 42 M CA -0.624 54.567 55.300 -0.181 0.000 0.860 42 M CB 2.956 35.217 32.600 -0.565 0.000 1.741 42 M HN 0.629 nan 8.290 nan 0.000 0.462 43 Q N 2.041 121.754 119.800 -0.145 0.000 2.268 43 Q HA 0.482 4.819 4.340 -0.004 0.000 0.266 43 Q C -1.826 174.128 176.000 -0.076 0.000 1.006 43 Q CA -0.695 55.092 55.803 -0.027 0.000 0.824 43 Q CB 2.467 31.290 28.738 0.141 0.000 1.306 43 Q HN 0.894 nan 8.270 nan 0.000 0.424 44 K N 3.263 123.636 120.400 -0.045 0.000 2.095 44 K HA 0.512 4.830 4.320 -0.004 0.000 0.252 44 K C -2.379 174.219 176.600 -0.003 0.000 0.977 44 K CA -1.836 54.434 56.287 -0.027 0.000 0.900 44 K CB 0.885 33.375 32.500 -0.016 0.000 1.060 44 K HN 0.413 nan 8.250 nan 0.000 0.449 45 P HA -0.048 nan 4.420 nan 0.000 0.268 45 P C 0.502 177.808 177.300 0.009 0.000 1.204 45 P CA 0.570 63.678 63.100 0.015 0.000 0.768 45 P CB 0.656 32.368 31.700 0.020 0.000 0.842 46 G N 1.893 110.698 108.800 0.009 0.000 2.212 46 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.266 46 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.266 46 G C 0.104 175.003 174.900 -0.002 0.000 0.978 46 G CA 0.139 45.241 45.100 0.004 0.000 0.632 46 G HN 0.631 nan 8.290 nan 0.000 0.537 47 Q N 0.085 119.883 119.800 -0.003 0.000 2.297 47 Q HA 0.669 5.006 4.340 -0.004 0.000 0.269 47 Q C 0.003 175.995 176.000 -0.014 0.000 1.051 47 Q CA -0.520 55.278 55.803 -0.007 0.000 0.869 47 Q CB 1.627 30.363 28.738 -0.004 0.000 1.346 47 Q HN 0.222 nan 8.270 nan 0.000 0.457 48 S N 1.807 117.494 115.700 -0.020 0.000 2.593 48 S HA 0.282 4.749 4.470 -0.004 0.000 0.269 48 S C -2.227 172.359 174.600 -0.023 0.000 1.334 48 S CA -0.943 57.235 58.200 -0.037 0.000 1.015 48 S CB 0.132 63.309 63.200 -0.039 0.000 0.912 48 S HN 0.366 nan 8.310 nan 0.000 0.541 49 P HA 0.263 nan 4.420 nan 0.000 0.272 49 P C -0.998 176.343 177.300 0.068 0.000 1.223 49 P CA 0.015 63.126 63.100 0.019 0.000 0.784 49 P CB 0.321 31.976 31.700 -0.075 0.000 0.923 50 M N 1.637 121.308 119.600 0.118 0.000 2.393 50 M HA 0.339 4.817 4.480 -0.004 0.000 0.316 50 M C -0.503 175.851 176.300 0.089 0.000 1.087 50 M CA -1.092 54.258 55.300 0.083 0.000 0.937 50 M CB 1.797 34.410 32.600 0.022 0.000 1.668 50 M HN 0.130 nan 8.290 nan 0.000 0.438 51 L N 3.329 124.500 121.223 -0.087 0.000 2.416 51 L HA 0.252 4.590 4.340 -0.004 0.000 0.272 51 L C -0.339 176.393 176.870 -0.230 0.000 1.161 51 L CA 0.762 55.325 54.840 -0.462 0.000 0.845 51 L CB 0.345 41.962 42.059 -0.735 0.000 1.119 51 L HN 0.862 nan 8.230 nan 0.000 0.464 52 L N 4.683 125.794 121.223 -0.187 0.000 2.588 52 L HA 0.386 4.723 4.340 -0.004 0.000 0.194 52 L C 0.109 177.029 176.870 0.083 0.000 1.070 52 L CA 0.016 54.823 54.840 -0.055 0.000 0.852 52 L CB 0.300 42.284 42.059 -0.126 0.000 1.199 52 L HN 0.437 nan 8.230 nan 0.000 0.486 53 I N -0.319 120.324 120.570 0.122 0.000 2.656 53 I HA 0.281 4.448 4.170 -0.004 0.000 0.292 53 I C -1.512 174.727 176.117 0.203 0.000 1.144 53 I CA -0.803 60.603 61.300 0.176 0.000 1.038 53 I CB 2.645 40.779 38.000 0.225 0.000 1.244 53 I HN 0.002 nan 8.210 nan 0.000 0.420 54 Y N 2.392 122.754 120.300 0.103 0.000 2.581 54 Y HA 0.555 5.102 4.550 -0.005 0.000 0.345 54 Y C -0.195 175.765 175.900 0.101 0.000 1.036 54 Y CA -1.795 56.348 58.100 0.072 0.000 1.042 54 Y CB 1.148 39.633 38.460 0.040 0.000 1.289 54 Y HN 0.521 nan 8.280 nan 0.000 0.471 55 K N 2.155 122.689 120.400 0.223 0.000 3.148 55 K HA -0.230 4.087 4.320 -0.004 0.000 0.267 55 K C 0.270 176.892 176.600 0.037 0.000 0.996 55 K CA 0.824 57.173 56.287 0.103 0.000 0.737 55 K CB -1.568 31.004 32.500 0.120 0.000 1.308 55 K HN 0.870 nan 8.250 nan 0.000 0.470 56 V N -3.256 116.701 119.914 0.072 0.000 0.524 56 V HA -0.470 3.648 4.120 -0.004 0.000 0.092 56 V C 1.369 177.566 176.094 0.170 0.000 2.204 56 V CA 2.653 65.052 62.300 0.166 0.000 3.556 56 V CB -1.410 30.556 31.823 0.239 0.000 0.846 56 V HN 0.845 nan 8.190 nan 0.000 0.884 57 S N -0.739 114.995 115.700 0.055 0.000 2.666 57 S HA 0.321 4.788 4.470 -0.004 0.000 0.239 57 S C 0.058 174.615 174.600 -0.071 0.000 1.031 57 S CA 0.360 58.573 58.200 0.023 0.000 1.015 57 S CB 0.166 63.382 63.200 0.028 0.000 0.981 57 S HN 0.754 nan 8.310 nan 0.000 0.547 58 N N 2.367 120.931 118.700 -0.227 0.000 2.444 58 N HA 0.417 5.154 4.740 -0.004 0.000 0.262 58 N C -0.812 174.446 175.510 -0.421 0.000 0.974 58 N CA -0.508 52.289 53.050 -0.423 0.000 0.933 58 N CB 0.891 38.923 38.487 -0.758 0.000 1.137 58 N HN 0.214 nan 8.380 nan 0.000 0.498 59 R N 1.350 121.779 120.500 -0.119 0.000 2.570 59 R HA 0.082 4.419 4.340 -0.004 0.000 0.277 59 R C -0.025 176.411 176.300 0.226 0.000 1.039 59 R CA -0.122 56.014 56.100 0.060 0.000 1.065 59 R CB 0.399 30.752 30.300 0.088 0.000 0.964 59 R HN 0.528 nan 8.270 nan 0.000 0.428 60 F N 1.196 121.254 119.950 0.181 0.000 2.496 60 F HA -0.031 4.493 4.527 -0.004 0.000 0.344 60 F C 0.913 176.793 175.800 0.133 0.000 1.155 60 F CA 0.056 58.198 58.000 0.237 0.000 1.302 60 F CB 0.912 39.983 39.000 0.118 0.000 1.159 60 F HN 0.372 nan 8.300 nan 0.000 0.595 61 S N 2.993 118.283 115.700 -0.684 0.000 2.546 61 S HA 0.312 4.780 4.470 -0.004 0.000 0.290 61 S C 0.660 174.990 174.600 -0.450 0.000 1.262 61 S CA 0.861 58.741 58.200 -0.533 0.000 1.083 61 S CB -0.347 62.502 63.200 -0.586 0.000 0.859 61 S HN 1.321 nan 8.310 nan 0.000 0.495 62 G N 2.998 111.695 108.800 -0.172 0.000 2.131 62 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.223 62 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.223 62 G C -0.130 174.782 174.900 0.021 0.000 0.990 62 G CA -0.040 45.018 45.100 -0.070 0.000 0.671 62 G HN 0.852 nan 8.290 nan 0.000 0.521 63 V N 1.811 121.758 119.914 0.056 0.000 2.347 63 V HA 0.441 4.558 4.120 -0.004 0.000 0.280 63 V C -1.493 174.730 176.094 0.215 0.000 1.021 63 V CA -1.672 60.710 62.300 0.137 0.000 0.847 63 V CB 1.581 33.472 31.823 0.113 0.000 0.990 63 V HN 0.136 nan 8.190 nan 0.000 0.444 64 P HA 0.041 nan 4.420 nan 0.000 0.264 64 P C 0.162 177.576 177.300 0.191 0.000 1.179 64 P CA 0.070 63.303 63.100 0.222 0.000 0.763 64 P CB 0.536 32.365 31.700 0.216 0.000 0.806 65 D N 1.304 121.752 120.400 0.080 0.000 2.384 65 D HA -0.155 4.482 4.640 -0.004 0.000 0.222 65 D C 1.778 178.072 176.300 -0.010 0.000 0.976 65 D CA 0.845 54.870 54.000 0.042 0.000 0.915 65 D CB -0.268 40.541 40.800 0.015 0.000 0.896 65 D HN 0.510 nan 8.370 nan 0.000 0.523 66 R N 0.069 120.519 120.500 -0.083 0.000 2.148 66 R HA -0.041 4.296 4.340 -0.004 0.000 0.227 66 R C 0.216 176.340 176.300 -0.292 0.000 1.103 66 R CA 0.444 56.407 56.100 -0.228 0.000 0.983 66 R CB -0.586 29.507 30.300 -0.345 0.000 0.874 66 R HN 0.065 nan 8.270 nan 0.000 0.451 67 F N 1.898 121.839 119.950 -0.017 0.000 2.434 67 F HA 0.226 4.751 4.527 -0.004 0.000 0.358 67 F C 0.219 175.987 175.800 -0.053 0.000 1.136 67 F CA -0.270 57.710 58.000 -0.034 0.000 1.157 67 F CB 1.260 40.272 39.000 0.021 0.000 1.167 67 F HN -0.057 nan 8.300 nan 0.000 0.539 68 S N 2.380 118.107 115.700 0.045 0.000 2.473 68 S HA 0.801 5.268 4.470 -0.004 0.000 0.307 68 S C -0.074 174.498 174.600 -0.047 0.000 1.094 68 S CA -0.635 57.564 58.200 -0.002 0.000 1.070 68 S CB 1.234 64.415 63.200 -0.032 0.000 1.019 68 S HN 0.769 nan 8.310 nan 0.000 0.480 69 G N 1.816 110.612 108.800 -0.006 0.000 2.495 69 G HA2 0.674 4.631 3.960 -0.004 0.000 0.318 69 G HA3 0.674 4.631 3.960 -0.004 0.000 0.318 69 G C -1.046 173.909 174.900 0.091 0.000 1.257 69 G CA -0.624 44.493 45.100 0.028 0.000 0.962 69 G HN 0.952 nan 8.290 nan 0.000 0.483 70 S N -0.343 115.446 115.700 0.148 0.000 2.550 70 S HA 0.949 5.416 4.470 -0.004 0.000 0.270 70 S C -0.181 174.541 174.600 0.204 0.000 1.145 70 S CA -0.131 58.153 58.200 0.139 0.000 0.852 70 S CB 1.815 65.051 63.200 0.061 0.000 1.119 70 S HN 2.519 nan 8.310 nan 0.000 0.465 71 G N 0.362 109.245 108.800 0.139 0.000 2.353 71 G HA2 0.448 4.405 3.960 -0.004 0.000 0.424 71 G HA3 0.448 4.405 3.960 -0.004 0.000 0.424 71 G C -1.052 173.815 174.900 -0.055 0.000 1.320 71 G CA -0.226 44.869 45.100 -0.007 0.000 0.995 71 G HN 1.409 nan 8.290 nan 0.000 0.580 72 S N -1.626 113.829 115.700 -0.409 0.000 2.567 72 S HA 0.787 5.254 4.470 -0.004 0.000 0.270 72 S C 0.985 175.314 174.600 -0.450 0.000 1.152 72 S CA 1.131 59.181 58.200 -0.249 0.000 0.835 72 S CB 1.140 64.299 63.200 -0.068 0.000 1.115 72 S HN 2.833 nan 8.310 nan 0.000 0.459 73 G N 1.773 110.502 108.800 -0.118 0.000 5.059 73 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.336 73 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.336 73 G C 0.906 175.786 174.900 -0.035 0.000 1.364 73 G CA 1.580 46.651 45.100 -0.049 0.000 1.020 73 G HN 0.890 nan 8.290 nan 0.000 0.807 74 T N 1.196 115.615 114.554 -0.226 0.000 3.010 74 T HA 0.253 4.600 4.350 -0.004 0.000 0.252 74 T C -0.425 174.196 174.700 -0.133 0.000 0.963 74 T CA 0.966 63.023 62.100 -0.072 0.000 0.952 74 T CB 0.234 69.085 68.868 -0.028 0.000 1.182 74 T HN 0.752 nan 8.240 nan 0.000 0.495 75 D N 0.937 121.112 120.400 -0.377 0.000 2.375 75 D HA 0.498 5.135 4.640 -0.004 0.000 0.247 75 D C -1.102 174.913 176.300 -0.475 0.000 1.061 75 D CA -0.392 53.467 54.000 -0.236 0.000 0.834 75 D CB 1.631 42.372 40.800 -0.099 0.000 1.247 75 D HN 0.162 nan 8.370 nan 0.000 0.489 76 F N -0.108 119.925 119.950 0.138 0.000 2.603 76 F HA 0.565 5.089 4.527 -0.004 0.000 0.317 76 F C 0.505 176.473 175.800 0.279 0.000 1.066 76 F CA -0.840 57.289 58.000 0.216 0.000 0.941 76 F CB 2.701 41.862 39.000 0.269 0.000 1.291 76 F HN 0.192 nan 8.300 nan 0.000 0.472 77 T N 2.087 116.909 114.554 0.447 0.000 2.933 77 T HA 0.653 5.000 4.350 -0.004 0.000 0.305 77 T C -2.058 172.626 174.700 -0.028 0.000 1.092 77 T CA -0.500 61.719 62.100 0.199 0.000 1.008 77 T CB 1.254 70.166 68.868 0.073 0.000 1.102 77 T HN 0.620 nan 8.240 nan 0.000 0.469 78 L N 4.077 125.036 121.223 -0.440 0.000 2.341 78 L HA 0.773 5.110 4.340 -0.004 0.000 0.278 78 L C -0.913 175.698 176.870 -0.430 0.000 1.005 78 L CA -0.272 54.123 54.840 -0.742 0.000 0.818 78 L CB 1.266 42.322 42.059 -1.671 0.000 1.259 78 L HN 0.609 nan 8.230 nan 0.000 0.418 79 K N 6.065 126.296 120.400 -0.283 0.000 2.316 79 K HA 0.646 4.963 4.320 -0.004 0.000 0.251 79 K C -1.452 175.034 176.600 -0.191 0.000 0.934 79 K CA -0.588 55.576 56.287 -0.205 0.000 0.802 79 K CB 2.399 34.818 32.500 -0.135 0.000 1.171 79 K HN 0.538 nan 8.250 nan 0.000 0.426 80 I N 1.534 121.967 120.570 -0.229 0.000 2.439 80 I HA 0.128 4.295 4.170 -0.004 0.000 0.285 80 I C 0.654 176.628 176.117 -0.239 0.000 1.021 80 I CA -0.312 60.800 61.300 -0.314 0.000 1.091 80 I CB 2.061 39.847 38.000 -0.358 0.000 1.242 80 I HN 0.590 nan 8.210 nan 0.000 0.439 81 S N 2.245 117.810 115.700 -0.225 0.000 2.446 81 S HA 0.021 4.489 4.470 -0.004 0.000 0.225 81 S C 0.749 175.269 174.600 -0.132 0.000 1.016 81 S CA 0.665 58.774 58.200 -0.150 0.000 0.943 81 S CB 0.112 63.240 63.200 -0.120 0.000 0.786 81 S HN 0.643 nan 8.310 nan 0.000 0.508 82 S N 1.284 116.888 115.700 -0.160 0.000 2.737 82 S HA 0.389 4.857 4.470 -0.004 0.000 0.269 82 S C -0.714 173.804 174.600 -0.136 0.000 1.150 82 S CA -0.561 57.567 58.200 -0.120 0.000 1.077 82 S CB 0.777 63.920 63.200 -0.094 0.000 1.075 82 S HN -0.006 nan 8.310 nan 0.000 0.476 83 V N 5.676 125.527 119.914 -0.105 0.000 2.529 83 V HA 0.206 4.324 4.120 -0.004 0.000 0.292 83 V C 0.587 176.657 176.094 -0.040 0.000 1.028 83 V CA 0.386 62.641 62.300 -0.076 0.000 1.074 83 V CB 0.460 32.260 31.823 -0.037 0.000 0.958 83 V HN 0.784 nan 8.190 nan 0.000 0.481 84 E N 3.163 123.350 120.200 -0.022 0.000 2.232 84 E HA 0.562 4.909 4.350 -0.004 0.000 0.264 84 E C 1.056 177.683 176.600 0.044 0.000 0.973 84 E CA -0.301 56.104 56.400 0.008 0.000 0.849 84 E CB 1.598 31.304 29.700 0.011 0.000 1.198 84 E HN 0.595 nan 8.360 nan 0.000 0.407 85 A N 1.628 124.470 122.820 0.037 0.000 1.908 85 A HA -0.268 4.049 4.320 -0.004 0.000 0.218 85 A C 1.904 179.527 177.584 0.066 0.000 1.181 85 A CA 2.135 54.198 52.037 0.044 0.000 0.627 85 A CB -0.825 18.191 19.000 0.026 0.000 0.818 85 A HN 0.792 nan 8.150 nan 0.000 0.445 86 E N -0.383 119.862 120.200 0.075 0.000 2.333 86 E HA -0.214 4.133 4.350 -0.004 0.000 0.198 86 E C 0.521 177.205 176.600 0.140 0.000 1.007 86 E CA 1.213 57.668 56.400 0.092 0.000 0.845 86 E CB -0.403 29.353 29.700 0.093 0.000 0.766 86 E HN 0.526 nan 8.360 nan 0.000 0.507 87 D N 1.187 121.701 120.400 0.189 0.000 2.277 87 D HA 0.038 4.676 4.640 -0.004 0.000 0.208 87 D C 0.689 177.162 176.300 0.289 0.000 0.962 87 D CA 0.367 54.561 54.000 0.323 0.000 0.865 87 D CB -0.059 40.941 40.800 0.334 0.000 0.939 87 D HN 0.227 nan 8.370 nan 0.000 0.510 88 L N 0.461 121.792 121.223 0.179 0.000 2.499 88 L HA 0.366 4.703 4.340 -0.004 0.000 0.273 88 L C 1.325 178.245 176.870 0.084 0.000 1.195 88 L CA 0.310 55.242 54.840 0.153 0.000 0.882 88 L CB 0.431 42.551 42.059 0.102 0.000 1.133 88 L HN 0.112 nan 8.230 nan 0.000 0.483 89 G N 2.182 111.035 108.800 0.087 0.000 2.334 89 G HA2 0.195 4.152 3.960 -0.004 0.000 0.249 89 G HA3 0.195 4.152 3.960 -0.004 0.000 0.249 89 G C -1.602 173.278 174.900 -0.033 0.000 1.327 89 G CA -0.715 44.374 45.100 -0.018 0.000 0.979 89 G HN 0.371 nan 8.290 nan 0.000 0.471 90 V N 0.451 120.250 119.914 -0.193 0.000 2.513 90 V HA 0.749 4.866 4.120 -0.004 0.000 0.299 90 V C -0.864 174.919 176.094 -0.518 0.000 1.035 90 V CA -0.537 61.614 62.300 -0.250 0.000 0.889 90 V CB 1.241 32.878 31.823 -0.310 0.000 0.988 90 V HN 0.548 nan 8.190 nan 0.000 0.440 91 F N 3.427 123.214 119.950 -0.272 0.000 2.458 91 F HA 0.681 5.206 4.527 -0.003 0.000 0.336 91 F C -0.431 175.274 175.800 -0.158 0.000 1.114 91 F CA -0.670 57.281 58.000 -0.082 0.000 0.987 91 F CB 1.502 40.581 39.000 0.132 0.000 1.130 91 F HN 0.367 nan 8.300 nan 0.000 0.458 92 Y N 1.711 122.320 120.300 0.515 0.000 2.350 92 Y HA 0.473 5.020 4.550 -0.005 0.000 0.338 92 Y C 0.174 176.290 175.900 0.361 0.000 0.961 92 Y CA -1.439 56.912 58.100 0.418 0.000 1.100 92 Y CB 1.268 39.949 38.460 0.369 0.000 1.179 92 Y HN 0.745 nan 8.280 nan 0.000 0.454 93 c N 1.849 120.512 118.600 0.105 0.000 2.534 93 c HA 0.776 5.344 4.570 -0.004 0.000 0.385 93 c C -0.494 173.568 174.090 -0.047 0.000 1.264 93 c CA -1.028 55.004 56.329 -0.495 0.000 2.342 93 c CB -0.123 41.730 42.510 -1.096 0.000 2.564 93 c HN 0.822 nan 8.230 nan 0.000 0.603 94 F N 2.463 122.212 119.950 -0.334 0.000 2.596 94 F HA 0.574 5.099 4.527 -0.004 0.000 0.311 94 F C -0.876 174.719 175.800 -0.341 0.000 1.116 94 F CA -0.481 57.296 58.000 -0.371 0.000 0.957 94 F CB 1.662 40.439 39.000 -0.371 0.000 1.250 94 F HN 0.847 nan 8.300 nan 0.000 0.444 95 Q N 3.588 122.669 119.800 -1.197 0.000 2.312 95 Q HA 0.682 5.020 4.340 -0.004 0.000 0.263 95 Q C -0.509 174.737 176.000 -1.257 0.000 0.995 95 Q CA -0.603 54.660 55.803 -0.900 0.000 0.853 95 Q CB 1.909 30.351 28.738 -0.493 0.000 1.300 95 Q HN 0.843 nan 8.270 nan 0.000 0.448 96 G N 1.370 109.816 108.800 -0.590 0.000 3.735 96 G HA2 0.131 4.088 3.960 -0.004 0.000 0.283 96 G HA3 0.131 4.088 3.960 -0.004 0.000 0.283 96 G C 0.328 175.137 174.900 -0.152 0.000 1.007 96 G CA 0.004 44.903 45.100 -0.335 0.000 0.821 96 G HN 0.571 nan 8.290 nan 0.000 0.505 97 S N 0.591 116.278 115.700 -0.023 0.000 2.325 97 S HA 0.098 4.565 4.470 -0.004 0.000 0.213 97 S C 1.199 175.895 174.600 0.160 0.000 1.031 97 S CA 0.528 58.867 58.200 0.232 0.000 0.984 97 S CB 0.051 63.405 63.200 0.257 0.000 0.939 97 S HN 0.352 nan 8.310 nan 0.000 0.438 98 R N 0.759 121.271 120.500 0.019 0.000 2.532 98 R HA 0.553 4.890 4.340 -0.004 0.000 0.295 98 R C -1.195 175.074 176.300 -0.053 0.000 0.968 98 R CA -0.479 55.613 56.100 -0.012 0.000 0.916 98 R CB 1.505 31.790 30.300 -0.025 0.000 1.124 98 R HN 0.048 nan 8.270 nan 0.000 0.463 99 V N 4.531 124.424 119.914 -0.034 0.000 2.530 99 V HA 0.189 4.306 4.120 -0.004 0.000 0.282 99 V C -1.426 174.647 176.094 -0.035 0.000 1.048 99 V CA -1.257 61.021 62.300 -0.036 0.000 0.997 99 V CB 0.896 32.707 31.823 -0.020 0.000 0.987 99 V HN 0.734 nan 8.190 nan 0.000 0.477 100 P HA 0.355 nan 4.420 nan 0.000 0.278 100 P C -0.703 176.549 177.300 -0.080 0.000 1.238 100 P CA -0.558 62.520 63.100 -0.037 0.000 0.794 100 P CB 0.821 32.510 31.700 -0.018 0.000 0.955 101 L N 1.871 123.047 121.223 -0.078 0.000 2.453 101 L HA 0.296 4.634 4.340 -0.004 0.000 0.272 101 L C 1.026 177.793 176.870 -0.172 0.000 1.182 101 L CA 0.139 54.865 54.840 -0.190 0.000 0.858 101 L CB -0.058 41.994 42.059 -0.012 0.000 1.120 101 L HN 0.553 nan 8.230 nan 0.000 0.474 102 T N -0.979 113.333 114.554 -0.403 0.000 2.906 102 T HA 0.686 5.033 4.350 -0.004 0.000 0.295 102 T C -0.701 173.795 174.700 -0.341 0.000 1.061 102 T CA -0.718 61.256 62.100 -0.210 0.000 1.000 102 T CB 1.634 70.427 68.868 -0.125 0.000 1.103 102 T HN 0.177 nan 8.240 nan 0.000 0.486 103 F N 0.233 120.191 119.950 0.015 0.000 2.507 103 F HA 0.703 5.229 4.527 -0.002 0.000 0.327 103 F C 1.289 177.116 175.800 0.045 0.000 1.068 103 F CA -0.626 57.417 58.000 0.071 0.000 0.965 103 F CB 1.674 40.669 39.000 -0.008 0.000 1.192 103 F HN 1.008 nan 8.300 nan 0.000 0.476 104 G N 0.081 109.051 108.800 0.284 0.000 2.651 104 G HA2 0.384 4.341 3.960 -0.004 0.000 0.260 104 G HA3 0.384 4.341 3.960 -0.004 0.000 0.260 104 G C 0.612 175.711 174.900 0.331 0.000 1.216 104 G CA -0.061 45.183 45.100 0.240 0.000 0.913 104 G HN 0.879 nan 8.290 nan 0.000 0.535 105 A N -1.008 121.965 122.820 0.255 0.000 2.119 105 A HA 0.537 4.855 4.320 -0.004 0.000 0.216 105 A C 1.434 179.219 177.584 0.335 0.000 1.152 105 A CA 1.529 53.715 52.037 0.248 0.000 0.708 105 A CB -0.734 18.356 19.000 0.150 0.000 0.805 105 A HN 2.526 nan 8.150 nan 0.000 0.460 106 G N -2.781 106.197 108.800 0.296 0.000 2.539 106 G HA2 0.217 4.174 3.960 -0.004 0.000 0.686 106 G HA3 0.217 4.174 3.960 -0.004 0.000 0.686 106 G C -0.611 174.329 174.900 0.067 0.000 1.258 106 G CA -0.373 44.756 45.100 0.049 0.000 0.846 106 G HN 0.562 nan 8.290 nan 0.000 0.647 107 T N 1.044 115.632 114.554 0.057 0.000 2.864 107 T HA 0.501 4.848 4.350 -0.004 0.000 0.299 107 T C 0.081 174.866 174.700 0.143 0.000 1.011 107 T CA -0.532 61.640 62.100 0.120 0.000 0.975 107 T CB 1.455 70.421 68.868 0.162 0.000 0.962 107 T HN 0.694 nan 8.240 nan 0.000 0.448 108 K N 4.427 124.887 120.400 0.101 0.000 2.292 108 K HA 0.319 4.636 4.320 -0.004 0.000 0.290 108 K C -0.270 176.423 176.600 0.155 0.000 1.083 108 K CA -0.407 55.951 56.287 0.118 0.000 0.918 108 K CB -0.054 32.495 32.500 0.082 0.000 1.089 108 K HN 0.519 nan 8.250 nan 0.000 0.473 109 L N 4.604 125.968 121.223 0.236 0.000 2.369 109 L HA 0.203 4.540 4.340 -0.004 0.000 0.279 109 L C 0.187 177.163 176.870 0.177 0.000 1.108 109 L CA 0.265 55.229 54.840 0.208 0.000 0.852 109 L CB 0.612 42.853 42.059 0.304 0.000 1.169 109 L HN 0.734 nan 8.230 nan 0.000 0.452 110 E N 2.712 123.007 120.200 0.158 0.000 2.359 110 E HA 0.499 4.847 4.350 -0.004 0.000 0.266 110 E C -0.959 175.739 176.600 0.164 0.000 0.920 110 E CA -0.922 55.585 56.400 0.178 0.000 0.788 110 E CB 2.840 32.690 29.700 0.251 0.000 1.279 110 E HN 0.424 nan 8.360 nan 0.000 0.438 111 L N 2.013 123.325 121.223 0.148 0.000 2.305 111 L HA 0.290 4.627 4.340 -0.004 0.000 0.281 111 L C 0.059 176.994 176.870 0.110 0.000 1.085 111 L CA -0.141 54.753 54.840 0.090 0.000 0.813 111 L CB 0.786 42.858 42.059 0.021 0.000 1.157 111 L HN 0.356 nan 8.230 nan 0.000 0.436 112 K N 4.053 124.484 120.400 0.052 0.000 2.118 112 K HA 0.478 4.796 4.320 -0.004 0.000 0.264 112 K C -0.508 175.939 176.600 -0.254 0.000 1.000 112 K CA -0.399 55.886 56.287 -0.003 0.000 0.929 112 K CB 1.137 33.672 32.500 0.058 0.000 1.021 112 K HN 0.650 nan 8.250 nan 0.000 0.463 113 R N 0.142 120.298 120.500 -0.573 0.000 2.756 113 R HA 0.511 4.848 4.340 -0.004 0.000 0.273 113 R C -1.555 174.518 176.300 -0.378 0.000 1.030 113 R CA -1.049 54.776 56.100 -0.458 0.000 0.887 113 R CB 0.473 30.478 30.300 -0.491 0.000 1.274 113 R HN 0.482 nan 8.270 nan 0.000 0.461 114 A N 1.245 123.962 122.820 -0.171 0.000 2.511 114 A HA 0.202 4.520 4.320 -0.004 0.000 0.242 114 A C -0.541 177.094 177.584 0.086 0.000 1.069 114 A CA -0.059 51.966 52.037 -0.020 0.000 0.763 114 A CB -0.222 18.781 19.000 0.004 0.000 1.001 114 A HN 0.621 nan 8.150 nan 0.000 0.498 115 D N 0.574 121.114 120.400 0.233 0.000 2.548 115 D HA 0.347 4.984 4.640 -0.004 0.000 0.231 115 D C 0.270 176.742 176.300 0.288 0.000 1.142 115 D CA 1.817 56.029 54.000 0.354 0.000 0.866 115 D CB 0.510 41.454 40.800 0.241 0.000 1.190 115 D HN 0.787 nan 8.370 nan 0.000 0.469 116 A N 0.932 123.983 122.820 0.384 0.000 2.449 116 A HA 0.707 5.025 4.320 -0.004 0.000 0.302 116 A C -0.553 177.224 177.584 0.323 0.000 1.048 116 A CA -0.635 51.572 52.037 0.283 0.000 0.708 116 A CB 1.628 20.758 19.000 0.217 0.000 1.274 116 A HN 0.553 nan 8.150 nan 0.000 0.410 117 A N 3.217 126.168 122.820 0.218 0.000 2.401 117 A HA 0.693 5.010 4.320 -0.004 0.000 0.259 117 A C -2.273 175.364 177.584 0.088 0.000 1.103 117 A CA -1.317 50.809 52.037 0.149 0.000 0.789 117 A CB -0.377 18.697 19.000 0.125 0.000 1.035 117 A HN 0.588 nan 8.150 nan 0.000 0.491 118 P HA 0.164 nan 4.420 nan 0.000 0.271 118 P C -0.445 176.900 177.300 0.077 0.000 1.218 118 P CA 0.097 63.249 63.100 0.086 0.000 0.780 118 P CB 0.498 32.150 31.700 -0.081 0.000 0.901 119 T N 2.198 116.822 114.554 0.116 0.000 2.727 119 T HA 0.261 4.609 4.350 -0.004 0.000 0.298 119 T C 0.308 175.072 174.700 0.107 0.000 0.942 119 T CA -0.303 61.852 62.100 0.092 0.000 0.997 119 T CB 0.036 68.957 68.868 0.088 0.000 0.917 119 T HN 0.088 nan 8.240 nan 0.000 0.487 120 V N 3.613 123.568 119.914 0.068 0.000 2.439 120 V HA 0.525 4.643 4.120 -0.004 0.000 0.282 120 V C 0.288 176.422 176.094 0.068 0.000 1.039 120 V CA -0.506 61.831 62.300 0.061 0.000 0.913 120 V CB 1.618 33.434 31.823 -0.011 0.000 0.983 120 V HN 0.887 nan 8.190 nan 0.000 0.460 121 S N 4.740 120.516 115.700 0.128 0.000 2.614 121 S HA 0.631 5.098 4.470 -0.004 0.000 0.288 121 S C -0.672 173.936 174.600 0.014 0.000 1.137 121 S CA -0.369 57.868 58.200 0.062 0.000 0.992 121 S CB 1.624 64.982 63.200 0.263 0.000 1.026 121 S HN 0.644 nan 8.310 nan 0.000 0.486 122 I N 3.062 123.509 120.570 -0.205 0.000 2.493 122 I HA 0.613 4.780 4.170 -0.004 0.000 0.298 122 I C -1.745 174.136 176.117 -0.392 0.000 0.998 122 I CA -1.031 60.227 61.300 -0.071 0.000 1.137 122 I CB 1.018 39.086 38.000 0.113 0.000 1.310 122 I HN 0.558 nan 8.210 nan 0.000 0.445 123 F N 6.818 126.820 119.950 0.087 0.000 2.539 123 F HA 0.458 4.984 4.527 -0.001 0.000 0.328 123 F C -2.275 173.415 175.800 -0.183 0.000 1.148 123 F CA -2.052 55.915 58.000 -0.055 0.000 0.940 123 F CB 1.366 40.356 39.000 -0.016 0.000 1.194 123 F HN 0.244 nan 8.300 nan 0.000 0.438 124 P HA 0.152 nan 4.420 nan 0.000 0.270 124 P C -2.552 174.594 177.300 -0.257 0.000 1.223 124 P CA -1.105 61.641 63.100 -0.591 0.000 0.785 124 P CB -0.018 31.172 31.700 -0.851 0.000 0.923 125 P HA -0.019 nan 4.420 nan 0.000 0.264 125 P C -0.010 177.176 177.300 -0.189 0.000 1.183 125 P CA 0.336 63.245 63.100 -0.318 0.000 0.763 125 P CB 0.006 31.357 31.700 -0.582 0.000 0.807 126 S N 1.468 117.089 115.700 -0.131 0.000 2.562 126 S HA 0.048 4.516 4.470 -0.004 0.000 0.281 126 S C 1.404 175.960 174.600 -0.074 0.000 1.333 126 S CA 0.190 58.341 58.200 -0.082 0.000 1.052 126 S CB 0.256 63.417 63.200 -0.065 0.000 0.884 126 S HN 0.454 nan 8.310 nan 0.000 0.506 127 S N 1.474 117.149 115.700 -0.042 0.000 2.419 127 S HA -0.218 4.249 4.470 -0.004 0.000 0.235 127 S C 1.578 176.163 174.600 -0.025 0.000 1.019 127 S CA 1.143 59.330 58.200 -0.023 0.000 0.982 127 S CB -0.730 62.466 63.200 -0.006 0.000 0.789 127 S HN 0.921 nan 8.310 nan 0.000 0.490 128 E N 1.197 121.378 120.200 -0.031 0.000 2.106 128 E HA -0.220 4.127 4.350 -0.004 0.000 0.192 128 E C 2.325 178.901 176.600 -0.039 0.000 0.984 128 E CA 1.019 57.401 56.400 -0.030 0.000 0.806 128 E CB -0.225 29.457 29.700 -0.030 0.000 0.750 128 E HN 0.730 nan 8.360 nan 0.000 0.458 129 Q N 0.162 119.928 119.800 -0.057 0.000 2.123 129 Q HA -0.105 4.232 4.340 -0.004 0.000 0.199 129 Q C 2.367 178.327 176.000 -0.066 0.000 0.966 129 Q CA 0.726 56.487 55.803 -0.070 0.000 0.845 129 Q CB 0.103 28.781 28.738 -0.100 0.000 0.907 129 Q HN 0.369 nan 8.270 nan 0.000 0.439 130 L N -0.179 121.005 121.223 -0.065 0.000 2.017 130 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 130 L C 2.444 179.307 176.870 -0.012 0.000 1.073 130 L CA 1.516 56.333 54.840 -0.039 0.000 0.745 130 L CB -0.720 41.331 42.059 -0.014 0.000 0.894 130 L HN 0.206 nan 8.230 nan 0.000 0.432 131 T N -0.485 114.063 114.554 -0.010 0.000 2.751 131 T HA -0.208 4.139 4.350 -0.004 0.000 0.268 131 T C 1.835 176.530 174.700 -0.008 0.000 1.045 131 T CA 1.823 63.919 62.100 -0.005 0.000 1.142 131 T CB -0.278 68.586 68.868 -0.007 0.000 0.851 131 T HN 0.550 nan 8.240 nan 0.000 0.474 132 S N -0.383 115.306 115.700 -0.017 0.000 2.575 132 S HA 0.433 4.900 4.470 -0.004 0.000 0.215 132 S C 1.763 176.353 174.600 -0.017 0.000 0.966 132 S CA 0.523 58.712 58.200 -0.018 0.000 0.911 132 S CB 0.263 63.448 63.200 -0.025 0.000 0.780 132 S HN 0.716 nan 8.310 nan 0.000 0.514 133 G N 0.108 108.900 108.800 -0.014 0.000 2.213 133 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.226 133 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.226 133 G C 0.322 175.212 174.900 -0.017 0.000 0.992 133 G CA -0.332 44.764 45.100 -0.008 0.000 0.632 133 G HN 1.076 nan 8.290 nan 0.000 0.511 134 G N -0.425 108.351 108.800 -0.040 0.000 2.434 134 G HA2 0.800 4.757 3.960 -0.004 0.000 0.330 134 G HA3 0.800 4.757 3.960 -0.004 0.000 0.330 134 G C -0.268 174.565 174.900 -0.112 0.000 1.155 134 G CA 0.109 45.171 45.100 -0.064 0.000 0.917 134 G HN 1.607 nan 8.290 nan 0.000 0.493 135 A N 0.888 123.618 122.820 -0.150 0.000 2.651 135 A HA 0.667 4.985 4.320 -0.004 0.000 0.290 135 A C -0.149 177.257 177.584 -0.296 0.000 1.185 135 A CA -0.439 51.421 52.037 -0.295 0.000 0.746 135 A CB 0.960 19.740 19.000 -0.366 0.000 1.213 135 A HN 0.603 nan 8.150 nan 0.000 0.429 136 S N 0.917 116.450 115.700 -0.278 0.000 2.457 136 S HA 0.554 5.022 4.470 -0.004 0.000 0.289 136 S C -0.009 174.435 174.600 -0.260 0.000 1.163 136 S CA -0.400 57.651 58.200 -0.248 0.000 1.078 136 S CB 1.260 64.350 63.200 -0.184 0.000 0.987 136 S HN 0.592 nan 8.310 nan 0.000 0.482 137 V N 4.097 123.848 119.914 -0.273 0.000 2.398 137 V HA 0.568 4.686 4.120 -0.004 0.000 0.286 137 V C -0.062 176.014 176.094 -0.030 0.000 1.026 137 V CA -0.691 61.537 62.300 -0.119 0.000 0.868 137 V CB 1.473 33.254 31.823 -0.070 0.000 0.982 137 V HN 0.613 nan 8.190 nan 0.000 0.443 138 V N 5.382 125.383 119.914 0.145 0.000 2.628 138 V HA 0.709 4.826 4.120 -0.004 0.000 0.306 138 V C -0.767 175.436 176.094 0.182 0.000 1.045 138 V CA -0.303 62.039 62.300 0.071 0.000 0.905 138 V CB 1.787 33.492 31.823 -0.196 0.000 0.997 138 V HN 1.076 nan 8.190 nan 0.000 0.436 139 c N 7.234 125.864 118.600 0.050 0.000 2.397 139 c HA 0.735 5.302 4.570 -0.004 0.000 0.325 139 c C -0.952 173.037 174.090 -0.170 0.000 1.201 139 c CA -0.777 55.553 56.329 0.003 0.000 1.377 139 c CB 0.259 42.740 42.510 -0.049 0.000 2.038 139 c HN 0.773 nan 8.230 nan 0.000 0.457 140 F N 5.793 125.869 119.950 0.210 0.000 2.420 140 F HA 0.703 5.227 4.527 -0.007 0.000 0.342 140 F C -0.049 175.820 175.800 0.114 0.000 1.113 140 F CA -0.796 57.298 58.000 0.158 0.000 1.059 140 F CB 1.361 40.479 39.000 0.197 0.000 1.128 140 F HN 0.285 nan 8.300 nan 0.000 0.475 141 L N 4.594 126.006 121.223 0.314 0.000 2.388 141 L HA 0.441 4.778 4.340 -0.004 0.000 0.267 141 L C -0.770 176.338 176.870 0.397 0.000 0.995 141 L CA -0.384 54.597 54.840 0.234 0.000 0.864 141 L CB 0.782 42.884 42.059 0.072 0.000 1.216 141 L HN 0.423 nan 8.230 nan 0.000 0.430 142 N N 1.870 120.760 118.700 0.318 0.000 2.314 142 N HA 0.411 5.149 4.740 -0.004 0.000 0.304 142 N C -0.453 175.186 175.510 0.215 0.000 1.073 142 N CA -0.887 52.310 53.050 0.246 0.000 0.822 142 N CB 1.500 40.072 38.487 0.141 0.000 1.280 142 N HN 0.436 nan 8.380 nan 0.000 0.489 143 N N -0.142 118.614 118.700 0.093 0.000 2.681 143 N HA -0.210 4.527 4.740 -0.004 0.000 0.259 143 N C -1.295 174.291 175.510 0.127 0.000 1.066 143 N CA 0.648 53.722 53.050 0.041 0.000 0.717 143 N CB -1.566 36.948 38.487 0.045 0.000 0.885 143 N HN 0.480 nan 8.380 nan 0.000 0.547 144 F N -1.835 118.179 119.950 0.107 0.000 2.575 144 F HA 0.865 5.390 4.527 -0.005 0.000 0.330 144 F C -0.362 175.621 175.800 0.305 0.000 1.056 144 F CA -1.494 56.547 58.000 0.069 0.000 0.964 144 F CB 1.369 40.222 39.000 -0.244 0.000 1.258 144 F HN 0.031 nan 8.300 nan 0.000 0.484 145 Y N 1.761 122.336 120.300 0.459 0.000 2.424 145 Y HA 0.484 5.031 4.550 -0.005 0.000 0.323 145 Y C -3.011 173.225 175.900 0.560 0.000 1.174 145 Y CA -2.201 56.179 58.100 0.467 0.000 1.060 145 Y CB 2.372 40.999 38.460 0.278 0.000 1.314 145 Y HN 0.526 nan 8.280 nan 0.000 0.439 146 P HA 0.160 nan 4.420 nan 0.000 0.277 146 P C -0.384 176.863 177.300 -0.088 0.000 1.271 146 P CA -0.240 62.438 63.100 -0.704 0.000 0.795 146 P CB 0.995 32.378 31.700 -0.529 0.000 1.101 147 K N -0.583 119.549 120.400 -0.447 0.000 2.360 147 K HA -0.036 4.282 4.320 -0.004 0.000 0.201 147 K C -0.111 176.500 176.600 0.018 0.000 1.046 147 K CA 0.917 56.924 56.287 -0.467 0.000 0.945 147 K CB -0.501 31.197 32.500 -1.337 0.000 0.750 147 K HN 0.289 nan 8.250 nan 0.000 0.464 148 D N 1.828 122.215 120.400 -0.022 0.000 2.346 148 D HA 0.158 4.795 4.640 -0.004 0.000 0.260 148 D C -0.378 175.987 176.300 0.110 0.000 1.252 148 D CA 0.397 54.399 54.000 0.003 0.000 0.895 148 D CB 0.906 41.665 40.800 -0.069 0.000 1.097 148 D HN 0.255 nan 8.370 nan 0.000 0.489 149 I N 1.851 122.468 120.570 0.079 0.000 3.006 149 I HA 0.272 4.439 4.170 -0.004 0.000 0.306 149 I C -1.505 174.628 176.117 0.027 0.000 1.250 149 I CA -0.763 60.534 61.300 -0.005 0.000 0.996 149 I CB 2.548 40.332 38.000 -0.360 0.000 1.261 149 I HN 0.116 nan 8.210 nan 0.000 0.442 150 N N 3.540 122.232 118.700 -0.012 0.000 2.260 150 N HA 0.520 5.257 4.740 -0.004 0.000 0.293 150 N C -1.682 173.810 175.510 -0.030 0.000 1.058 150 N CA -0.295 52.765 53.050 0.015 0.000 0.824 150 N CB 2.941 41.438 38.487 0.017 0.000 1.551 150 N HN 0.210 nan 8.380 nan 0.000 0.475 151 V N 2.288 122.196 119.914 -0.008 0.000 2.495 151 V HA 0.454 4.571 4.120 -0.004 0.000 0.298 151 V C -0.159 175.895 176.094 -0.066 0.000 1.031 151 V CA -0.543 61.707 62.300 -0.084 0.000 0.871 151 V CB 1.828 33.605 31.823 -0.076 0.000 0.988 151 V HN 0.459 nan 8.190 nan 0.000 0.432 152 K N 3.431 123.737 120.400 -0.155 0.000 2.397 152 K HA 0.467 4.784 4.320 -0.004 0.000 0.253 152 K C -1.665 174.812 176.600 -0.204 0.000 0.932 152 K CA -0.489 55.747 56.287 -0.084 0.000 0.795 152 K CB 2.160 34.632 32.500 -0.046 0.000 1.159 152 K HN 0.584 nan 8.250 nan 0.000 0.424 153 W N 2.645 123.938 121.300 -0.011 0.000 2.469 153 W HA 0.380 5.037 4.660 -0.005 0.000 0.320 153 W C -0.028 176.470 176.519 -0.033 0.000 1.086 153 W CA -0.430 56.909 57.345 -0.010 0.000 1.211 153 W CB 1.239 30.703 29.460 0.007 0.000 1.298 153 W HN 0.135 nan 8.180 nan 0.000 0.525 154 K N 4.237 124.743 120.400 0.177 0.000 2.443 154 K HA 0.576 4.894 4.320 -0.004 0.000 0.252 154 K C -1.131 175.454 176.600 -0.026 0.000 0.933 154 K CA -0.892 55.419 56.287 0.040 0.000 0.792 154 K CB 2.261 34.744 32.500 -0.029 0.000 1.185 154 K HN 0.357 nan 8.250 nan 0.000 0.425 155 I N 2.458 122.943 120.570 -0.141 0.000 2.389 155 I HA 0.121 4.289 4.170 -0.004 0.000 0.288 155 I C -0.463 175.453 176.117 -0.335 0.000 0.999 155 I CA -0.572 60.503 61.300 -0.374 0.000 1.129 155 I CB 1.634 39.336 38.000 -0.497 0.000 1.288 155 I HN 0.631 nan 8.210 nan 0.000 0.444 156 D N 5.525 125.726 120.400 -0.330 0.000 2.686 156 D HA -0.206 4.431 4.640 -0.004 0.000 0.235 156 D C 1.216 177.441 176.300 -0.126 0.000 1.160 156 D CA 1.540 55.428 54.000 -0.186 0.000 0.645 156 D CB -0.859 39.881 40.800 -0.099 0.000 1.039 156 D HN 1.169 nan 8.370 nan 0.000 0.423 157 G N -0.961 107.766 108.800 -0.122 0.000 2.189 157 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.267 157 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.267 157 G C 0.325 175.185 174.900 -0.066 0.000 0.975 157 G CA 0.687 45.738 45.100 -0.081 0.000 0.644 157 G HN 0.616 nan 8.290 nan 0.000 0.537 158 S N 0.271 115.922 115.700 -0.082 0.000 2.437 158 S HA 0.511 4.979 4.470 -0.004 0.000 0.305 158 S C 0.020 174.591 174.600 -0.048 0.000 1.109 158 S CA -0.628 57.536 58.200 -0.061 0.000 1.099 158 S CB 2.202 65.362 63.200 -0.067 0.000 1.004 158 S HN 0.463 nan 8.310 nan 0.000 0.475 159 E N 1.584 121.773 120.200 -0.018 0.000 2.414 159 E HA 0.088 4.435 4.350 -0.004 0.000 0.263 159 E C -0.157 176.456 176.600 0.020 0.000 1.000 159 E CA -0.067 56.341 56.400 0.013 0.000 0.914 159 E CB 0.462 30.173 29.700 0.019 0.000 0.948 159 E HN 0.322 nan 8.360 nan 0.000 0.444 160 R N 2.737 123.277 120.500 0.065 0.000 2.476 160 R HA 0.148 4.486 4.340 -0.004 0.000 0.305 160 R C -0.118 176.233 176.300 0.085 0.000 0.965 160 R CA -0.047 56.085 56.100 0.053 0.000 0.867 160 R CB 0.997 31.320 30.300 0.039 0.000 1.176 160 R HN 0.612 nan 8.270 nan 0.000 0.447 161 Q N 1.408 121.238 119.800 0.050 0.000 2.423 161 Q HA 0.279 4.616 4.340 -0.004 0.000 0.231 161 Q C -0.144 175.873 176.000 0.028 0.000 0.894 161 Q CA -0.077 55.761 55.803 0.058 0.000 0.938 161 Q CB 0.445 29.213 28.738 0.051 0.000 1.079 161 Q HN 0.444 nan 8.270 nan 0.000 0.552 162 N N 0.305 119.008 118.700 0.005 0.000 2.529 162 N HA 0.176 4.913 4.740 -0.004 0.000 0.278 162 N C 0.499 175.981 175.510 -0.046 0.000 1.146 162 N CA 1.139 54.182 53.050 -0.011 0.000 0.980 162 N CB 1.288 39.773 38.487 -0.005 0.000 1.124 162 N HN 0.412 nan 8.380 nan 0.000 0.458 163 G N 0.354 109.125 108.800 -0.049 0.000 2.143 163 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.248 163 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.248 163 G C -0.274 174.546 174.900 -0.133 0.000 0.991 163 G CA 0.121 45.171 45.100 -0.084 0.000 0.689 163 G HN 0.450 nan 8.290 nan 0.000 0.522 164 V N 0.947 120.801 119.914 -0.101 0.000 2.383 164 V HA 0.646 4.764 4.120 -0.004 0.000 0.275 164 V C 0.140 176.207 176.094 -0.044 0.000 1.036 164 V CA -0.700 61.535 62.300 -0.109 0.000 0.889 164 V CB 1.529 33.342 31.823 -0.015 0.000 0.985 164 V HN 0.235 nan 8.190 nan 0.000 0.459 165 L N 6.054 127.236 121.223 -0.068 0.000 2.325 165 L HA 0.585 4.922 4.340 -0.004 0.000 0.281 165 L C -0.071 176.743 176.870 -0.094 0.000 1.004 165 L CA -0.064 54.744 54.840 -0.055 0.000 0.823 165 L CB 1.608 43.630 42.059 -0.061 0.000 1.236 165 L HN 0.564 nan 8.230 nan 0.000 0.415 166 N N 1.609 120.216 118.700 -0.155 0.000 2.417 166 N HA 0.606 5.343 4.740 -0.004 0.000 0.300 166 N C -0.985 174.160 175.510 -0.607 0.000 1.102 166 N CA -0.430 52.355 53.050 -0.443 0.000 0.886 166 N CB 2.198 40.292 38.487 -0.656 0.000 1.203 166 N HN 0.419 nan 8.380 nan 0.000 0.496 167 S N 0.598 115.868 115.700 -0.717 0.000 2.548 167 S HA 0.651 5.118 4.470 -0.004 0.000 0.276 167 S C -1.834 172.528 174.600 -0.397 0.000 1.129 167 S CA -0.732 57.231 58.200 -0.395 0.000 0.931 167 S CB 0.706 63.849 63.200 -0.094 0.000 1.068 167 S HN 0.415 nan 8.310 nan 0.000 0.480 168 W N 3.184 124.566 121.300 0.136 0.000 2.785 168 W HA 0.322 4.978 4.660 -0.006 0.000 0.333 168 W C 0.402 177.005 176.519 0.139 0.000 1.062 168 W CA -0.887 56.555 57.345 0.162 0.000 1.233 168 W CB 1.482 31.040 29.460 0.163 0.000 1.413 168 W HN 0.762 nan 8.180 nan 0.000 0.489 169 T N -1.139 113.616 114.554 0.334 0.000 2.766 169 T HA 0.097 4.445 4.350 -0.004 0.000 0.295 169 T C 0.097 174.945 174.700 0.247 0.000 1.024 169 T CA -0.508 61.723 62.100 0.219 0.000 1.018 169 T CB 1.110 70.050 68.868 0.120 0.000 1.002 169 T HN 0.147 nan 8.240 nan 0.000 0.532 170 D N 0.777 121.268 120.400 0.153 0.000 2.362 170 D HA 0.104 4.741 4.640 -0.004 0.000 0.242 170 D C 0.469 176.761 176.300 -0.014 0.000 1.132 170 D CA -0.173 53.900 54.000 0.123 0.000 0.907 170 D CB 0.427 41.269 40.800 0.069 0.000 1.195 170 D HN 0.711 nan 8.370 nan 0.000 0.429 171 Q N 1.090 120.800 119.800 -0.149 0.000 2.304 171 Q HA -0.110 4.227 4.340 -0.004 0.000 0.315 171 Q C -0.530 175.291 176.000 -0.299 0.000 1.075 171 Q CA 0.245 55.686 55.803 -0.603 0.000 0.988 171 Q CB 0.399 28.834 28.738 -0.506 0.000 1.146 171 Q HN 0.303 nan 8.270 nan 0.000 0.383 172 D N 1.566 121.778 120.400 -0.313 0.000 2.399 172 D HA 0.012 4.649 4.640 -0.004 0.000 0.241 172 D C 0.291 176.514 176.300 -0.129 0.000 1.133 172 D CA 0.284 54.182 54.000 -0.170 0.000 0.890 172 D CB 0.930 41.638 40.800 -0.153 0.000 1.201 172 D HN 0.560 nan 8.370 nan 0.000 0.432 173 S N 1.740 117.391 115.700 -0.082 0.000 2.428 173 S HA -0.099 4.368 4.470 -0.004 0.000 0.230 173 S C 1.429 175.996 174.600 -0.056 0.000 1.014 173 S CA 0.741 58.906 58.200 -0.058 0.000 0.957 173 S CB -0.026 63.151 63.200 -0.038 0.000 0.784 173 S HN 0.561 nan 8.310 nan 0.000 0.499 174 K N 0.910 121.274 120.400 -0.059 0.000 2.335 174 K HA 0.120 4.438 4.320 -0.004 0.000 0.195 174 K C 0.484 177.049 176.600 -0.059 0.000 1.058 174 K CA 0.979 57.236 56.287 -0.051 0.000 0.988 174 K CB 0.004 32.480 32.500 -0.040 0.000 0.880 174 K HN 0.328 nan 8.250 nan 0.000 0.513 175 D N -0.174 120.181 120.400 -0.075 0.000 2.500 175 D HA 0.108 4.745 4.640 -0.004 0.000 0.217 175 D C 0.042 176.278 176.300 -0.106 0.000 1.159 175 D CA -0.155 53.799 54.000 -0.076 0.000 0.828 175 D CB 0.703 41.469 40.800 -0.057 0.000 1.039 175 D HN -0.046 nan 8.370 nan 0.000 0.512 176 S N -0.760 114.858 115.700 -0.136 0.000 3.270 176 S HA -0.205 4.262 4.470 -0.004 0.000 0.293 176 S C 0.704 175.185 174.600 -0.198 0.000 1.278 176 S CA 1.242 59.336 58.200 -0.178 0.000 1.038 176 S CB -2.293 60.804 63.200 -0.172 0.000 1.218 176 S HN 0.872 nan 8.310 nan 0.000 0.659 177 T N -1.222 113.223 114.554 -0.181 0.000 2.810 177 T HA 0.691 5.039 4.350 -0.004 0.000 0.277 177 T C -0.214 174.224 174.700 -0.436 0.000 0.973 177 T CA -0.385 61.630 62.100 -0.141 0.000 0.949 177 T CB 0.772 69.599 68.868 -0.068 0.000 1.075 177 T HN 0.202 nan 8.240 nan 0.000 0.537 178 Y N -1.122 118.965 120.300 -0.354 0.000 2.570 178 Y HA 0.646 5.193 4.550 -0.005 0.000 0.345 178 Y C 0.255 175.723 175.900 -0.720 0.000 1.014 178 Y CA -0.890 56.921 58.100 -0.482 0.000 1.063 178 Y CB 2.748 40.874 38.460 -0.556 0.000 1.272 178 Y HN 0.831 nan 8.280 nan 0.000 0.477 179 S N 2.188 117.809 115.700 -0.132 0.000 2.588 179 S HA 0.699 5.167 4.470 -0.004 0.000 0.275 179 S C -1.417 173.374 174.600 0.319 0.000 1.130 179 S CA -0.921 57.334 58.200 0.092 0.000 0.855 179 S CB 2.189 65.446 63.200 0.096 0.000 1.116 179 S HN 0.639 nan 8.310 nan 0.000 0.472 180 M N 1.879 121.725 119.600 0.409 0.000 2.446 180 M HA 0.563 5.041 4.480 -0.004 0.000 0.294 180 M C -1.499 174.892 176.300 0.151 0.000 1.158 180 M CA -0.315 55.109 55.300 0.207 0.000 0.899 180 M CB 2.131 34.864 32.600 0.222 0.000 1.687 180 M HN 0.650 nan 8.290 nan 0.000 0.455 181 S N 1.731 117.431 115.700 -0.000 0.000 2.482 181 S HA 0.672 5.140 4.470 -0.004 0.000 0.303 181 S C -1.327 173.183 174.600 -0.150 0.000 1.091 181 S CA -0.416 57.777 58.200 -0.010 0.000 1.057 181 S CB 1.613 64.860 63.200 0.077 0.000 1.031 181 S HN 0.679 nan 8.310 nan 0.000 0.485 182 S N 3.102 118.752 115.700 -0.084 0.000 2.707 182 S HA 0.619 5.087 4.470 -0.004 0.000 0.303 182 S C -1.050 173.649 174.600 0.164 0.000 1.132 182 S CA -0.435 57.796 58.200 0.052 0.000 1.046 182 S CB 1.018 64.326 63.200 0.180 0.000 1.004 182 S HN 0.712 nan 8.310 nan 0.000 0.483 183 T N 5.079 119.640 114.554 0.011 0.000 2.779 183 T HA 0.447 4.794 4.350 -0.004 0.000 0.280 183 T C -0.741 173.764 174.700 -0.326 0.000 0.987 183 T CA -0.411 61.615 62.100 -0.124 0.000 0.966 183 T CB 1.050 69.832 68.868 -0.144 0.000 0.933 183 T HN 0.545 nan 8.240 nan 0.000 0.442 184 L N 4.056 124.861 121.223 -0.697 0.000 2.257 184 L HA 0.532 4.870 4.340 -0.004 0.000 0.290 184 L C -0.204 176.398 176.870 -0.447 0.000 1.044 184 L CA 0.206 54.566 54.840 -0.800 0.000 0.810 184 L CB 0.838 42.001 42.059 -1.494 0.000 1.193 184 L HN 0.544 nan 8.230 nan 0.000 0.425 185 T N 6.334 120.716 114.554 -0.287 0.000 2.758 185 T HA 0.592 4.939 4.350 -0.004 0.000 0.285 185 T C -0.433 174.186 174.700 -0.136 0.000 0.981 185 T CA -0.315 61.668 62.100 -0.194 0.000 0.965 185 T CB 0.812 69.594 68.868 -0.142 0.000 0.927 185 T HN 0.257 nan 8.240 nan 0.000 0.448 186 L N 2.828 123.985 121.223 -0.109 0.000 2.286 186 L HA 0.622 4.959 4.340 -0.004 0.000 0.265 186 L C 1.169 178.028 176.870 -0.017 0.000 1.012 186 L CA -0.796 54.027 54.840 -0.029 0.000 0.818 186 L CB 1.356 43.444 42.059 0.047 0.000 1.337 186 L HN 0.757 nan 8.230 nan 0.000 0.438 187 T N -2.536 112.032 114.554 0.024 0.000 2.860 187 T HA 0.147 4.494 4.350 -0.004 0.000 0.299 187 T C 1.082 175.824 174.700 0.069 0.000 1.045 187 T CA -0.300 61.818 62.100 0.031 0.000 1.071 187 T CB 0.688 69.579 68.868 0.039 0.000 0.985 187 T HN 0.624 nan 8.240 nan 0.000 0.537 188 K N 0.647 121.082 120.400 0.058 0.000 2.063 188 K HA -0.191 4.127 4.320 -0.004 0.000 0.208 188 K C 1.475 178.172 176.600 0.162 0.000 1.048 188 K CA 1.896 58.247 56.287 0.107 0.000 0.928 188 K CB -0.351 32.190 32.500 0.068 0.000 0.713 188 K HN 0.666 nan 8.250 nan 0.000 0.442 189 D N 0.706 121.167 120.400 0.103 0.000 2.092 189 D HA -0.208 4.429 4.640 -0.004 0.000 0.193 189 D C 1.859 178.220 176.300 0.102 0.000 0.994 189 D CA 1.357 55.407 54.000 0.083 0.000 0.828 189 D CB -0.161 40.669 40.800 0.051 0.000 0.963 189 D HN 0.443 nan 8.370 nan 0.000 0.450 190 E N -0.391 119.885 120.200 0.127 0.000 2.058 190 E HA -0.250 4.098 4.350 -0.004 0.000 0.194 190 E C 2.187 178.959 176.600 0.286 0.000 0.997 190 E CA 0.853 57.359 56.400 0.178 0.000 0.801 190 E CB -0.285 29.516 29.700 0.167 0.000 0.746 190 E HN 0.269 nan 8.360 nan 0.000 0.450 191 Y N 1.681 122.074 120.300 0.154 0.000 2.114 191 Y HA -0.252 4.296 4.550 -0.003 0.000 0.282 191 Y C 1.909 177.955 175.900 0.243 0.000 1.165 191 Y CA 2.162 60.382 58.100 0.200 0.000 1.148 191 Y CB -0.094 38.400 38.460 0.056 0.000 0.972 191 Y HN 0.090 nan 8.280 nan 0.000 0.504 192 E N 0.131 120.359 120.200 0.046 0.000 2.347 192 E HA -0.107 4.240 4.350 -0.004 0.000 0.196 192 E C 2.047 178.600 176.600 -0.078 0.000 1.008 192 E CA 0.655 57.010 56.400 -0.075 0.000 0.852 192 E CB -0.258 29.454 29.700 0.020 0.000 0.783 192 E HN 0.574 nan 8.360 nan 0.000 0.505 193 R N 0.130 120.588 120.500 -0.069 0.000 2.339 193 R HA 0.018 4.356 4.340 -0.004 0.000 0.199 193 R C 0.517 176.524 176.300 -0.488 0.000 1.018 193 R CA 0.566 56.516 56.100 -0.249 0.000 1.036 193 R CB 0.192 30.320 30.300 -0.288 0.000 0.899 193 R HN 0.205 nan 8.270 nan 0.000 0.473 194 H N -2.341 116.693 119.070 -0.059 0.000 2.941 194 H HA 0.173 4.726 4.556 -0.005 0.000 0.344 194 H C 0.056 175.294 175.328 -0.150 0.000 1.235 194 H CA -0.714 55.259 56.048 -0.125 0.000 1.149 194 H CB 1.652 31.304 29.762 -0.183 0.000 1.885 194 H HN -0.105 nan 8.280 nan 0.000 0.558 195 N N -0.229 118.420 118.700 -0.085 0.000 2.677 195 N HA -0.067 4.670 4.740 -0.004 0.000 0.242 195 N C 0.006 175.404 175.510 -0.186 0.000 1.044 195 N CA 0.262 53.265 53.050 -0.079 0.000 0.934 195 N CB 0.863 39.320 38.487 -0.050 0.000 1.595 195 N HN 0.326 nan 8.380 nan 0.000 0.459 196 S N 0.182 115.660 115.700 -0.370 0.000 2.475 196 S HA 0.366 4.833 4.470 -0.004 0.000 0.281 196 S C -1.500 172.678 174.600 -0.703 0.000 1.198 196 S CA -0.472 57.500 58.200 -0.380 0.000 1.063 196 S CB 0.025 63.083 63.200 -0.238 0.000 0.972 196 S HN 0.220 nan 8.310 nan 0.000 0.486 197 Y N 2.648 122.651 120.300 -0.494 0.000 2.331 197 Y HA 0.440 4.988 4.550 -0.003 0.000 0.334 197 Y C 0.392 176.082 175.900 -0.350 0.000 0.960 197 Y CA -0.624 57.167 58.100 -0.515 0.000 1.130 197 Y CB 2.396 40.250 38.460 -1.010 0.000 1.164 197 Y HN 0.530 nan 8.280 nan 0.000 0.458 198 T N 2.677 117.235 114.554 0.006 0.000 2.879 198 T HA 0.274 4.622 4.350 -0.004 0.000 0.290 198 T C -1.348 173.226 174.700 -0.209 0.000 0.993 198 T CA -0.551 61.503 62.100 -0.077 0.000 0.975 198 T CB 0.994 69.803 68.868 -0.099 0.000 0.981 198 T HN 0.725 nan 8.240 nan 0.000 0.439 199 c N 4.252 122.616 118.600 -0.394 0.000 2.281 199 c HA 0.589 5.156 4.570 -0.004 0.000 0.325 199 c C -0.173 173.662 174.090 -0.425 0.000 1.282 199 c CA -0.387 55.484 56.329 -0.763 0.000 1.640 199 c CB -0.670 41.362 42.510 -0.798 0.000 2.288 199 c HN 0.888 nan 8.230 nan 0.000 0.507 200 E N 3.735 123.696 120.200 -0.398 0.000 2.191 200 E HA 0.584 4.931 4.350 -0.004 0.000 0.263 200 E C -0.736 175.743 176.600 -0.202 0.000 0.881 200 E CA -0.205 56.057 56.400 -0.229 0.000 0.757 200 E CB 1.968 31.570 29.700 -0.164 0.000 1.147 200 E HN 0.853 nan 8.360 nan 0.000 0.414 201 A N 2.803 125.530 122.820 -0.155 0.000 2.304 201 A HA 0.579 4.897 4.320 -0.004 0.000 0.323 201 A C -0.333 177.203 177.584 -0.081 0.000 1.195 201 A CA -0.453 51.503 52.037 -0.135 0.000 0.826 201 A CB 1.276 20.180 19.000 -0.160 0.000 1.184 201 A HN 0.454 nan 8.150 nan 0.000 0.496 202 T N 3.003 117.522 114.554 -0.060 0.000 2.792 202 T HA 0.589 4.936 4.350 -0.004 0.000 0.280 202 T C -0.881 173.832 174.700 0.022 0.000 0.990 202 T CA -0.112 61.976 62.100 -0.021 0.000 0.960 202 T CB 0.387 69.239 68.868 -0.026 0.000 0.939 202 T HN 0.722 nan 8.240 nan 0.000 0.439 203 H N 2.396 121.412 119.070 -0.089 0.000 3.086 203 H HA 0.193 4.746 4.556 -0.004 0.000 0.353 203 H C 0.689 175.995 175.328 -0.037 0.000 1.134 203 H CA -0.634 55.361 56.048 -0.089 0.000 1.248 203 H CB 1.655 31.332 29.762 -0.142 0.000 1.878 203 H HN 0.673 nan 8.280 nan 0.000 0.527 204 K N 1.384 121.476 120.400 -0.513 0.000 2.362 204 K HA -0.130 4.187 4.320 -0.004 0.000 0.202 204 K C 0.934 177.439 176.600 -0.159 0.000 1.045 204 K CA 2.150 58.265 56.287 -0.287 0.000 0.936 204 K CB -0.209 32.128 32.500 -0.272 0.000 0.747 204 K HN 0.494 nan 8.250 nan 0.000 0.467 205 T N -2.124 112.363 114.554 -0.112 0.000 3.098 205 T HA -0.037 4.310 4.350 -0.004 0.000 0.266 205 T C 0.735 175.474 174.700 0.065 0.000 1.145 205 T CA 0.449 62.593 62.100 0.074 0.000 1.092 205 T CB -0.011 69.014 68.868 0.263 0.000 0.908 205 T HN 0.219 nan 8.240 nan 0.000 0.526 206 S N -0.529 115.194 115.700 0.038 0.000 2.543 206 S HA 0.425 4.893 4.470 -0.004 0.000 0.273 206 S C 0.862 175.465 174.600 0.005 0.000 1.152 206 S CA -0.023 58.193 58.200 0.026 0.000 0.910 206 S CB 1.604 64.826 63.200 0.038 0.000 1.105 206 S HN 0.225 nan 8.310 nan 0.000 0.465 207 T N 2.065 116.619 114.554 0.001 0.000 2.746 207 T HA -0.010 4.337 4.350 -0.004 0.000 0.267 207 T C 0.932 175.628 174.700 -0.006 0.000 1.039 207 T CA 1.883 63.980 62.100 -0.006 0.000 1.142 207 T CB -0.588 68.277 68.868 -0.005 0.000 0.866 207 T HN 1.000 nan 8.240 nan 0.000 0.444 208 S N 2.982 118.682 115.700 -0.001 0.000 2.537 208 S HA 0.549 5.016 4.470 -0.004 0.000 0.275 208 S C -2.588 172.009 174.600 -0.006 0.000 1.272 208 S CA -1.475 56.722 58.200 -0.005 0.000 1.050 208 S CB 1.187 64.385 63.200 -0.004 0.000 0.961 208 S HN 0.356 nan 8.310 nan 0.000 0.496 209 P HA 0.326 nan 4.420 nan 0.000 0.275 209 P C -0.901 176.382 177.300 -0.028 0.000 1.228 209 P CA -0.539 62.546 63.100 -0.025 0.000 0.786 209 P CB 0.316 31.992 31.700 -0.040 0.000 0.927 210 I N 2.575 123.125 120.570 -0.035 0.000 2.325 210 I HA 0.220 4.388 4.170 -0.004 0.000 0.291 210 I C 0.682 176.758 176.117 -0.068 0.000 1.019 210 I CA -0.446 60.830 61.300 -0.039 0.000 1.302 210 I CB 1.051 39.033 38.000 -0.030 0.000 1.401 210 I HN 0.140 nan 8.210 nan 0.000 0.485 211 V N 4.561 124.438 119.914 -0.062 0.000 2.769 211 V HA 0.723 4.840 4.120 -0.004 0.000 0.312 211 V C -0.759 175.296 176.094 -0.066 0.000 1.061 211 V CA -0.630 61.619 62.300 -0.085 0.000 0.931 211 V CB 2.102 33.876 31.823 -0.082 0.000 1.010 211 V HN 0.566 nan 8.190 nan 0.000 0.433 212 K N 3.210 123.561 120.400 -0.082 0.000 2.397 212 K HA 0.734 5.051 4.320 -0.004 0.000 0.253 212 K C -0.743 175.843 176.600 -0.022 0.000 0.932 212 K CA -0.176 56.086 56.287 -0.041 0.000 0.795 212 K CB 2.118 34.594 32.500 -0.041 0.000 1.159 212 K HN 1.169 nan 8.250 nan 0.000 0.424 213 S N 1.494 117.211 115.700 0.028 0.000 2.588 213 S HA 0.836 5.303 4.470 -0.004 0.000 0.275 213 S C -0.704 173.991 174.600 0.158 0.000 1.130 213 S CA -0.913 57.306 58.200 0.031 0.000 0.855 213 S CB 1.270 64.449 63.200 -0.034 0.000 1.116 213 S HN 0.479 nan 8.310 nan 0.000 0.472 214 F N -0.715 119.303 119.950 0.112 0.000 2.626 214 F HA 0.809 5.334 4.527 -0.004 0.000 0.311 214 F C -1.340 174.556 175.800 0.159 0.000 1.088 214 F CA -1.141 56.928 58.000 0.114 0.000 0.949 214 F CB 1.092 40.160 39.000 0.113 0.000 1.322 214 F HN 0.543 nan 8.300 nan 0.000 0.461 215 N N 1.559 120.449 118.700 0.317 0.000 2.392 215 N HA 0.394 5.132 4.740 -0.004 0.000 0.283 215 N C 0.463 176.190 175.510 0.362 0.000 1.003 215 N CA -0.945 52.234 53.050 0.214 0.000 0.892 215 N CB 2.302 40.851 38.487 0.104 0.000 1.193 215 N HN 0.726 nan 8.380 nan 0.000 0.487 216 R N 2.139 122.854 120.500 0.359 0.000 2.113 216 R HA -0.202 4.135 4.340 -0.004 0.000 0.231 216 R C 1.255 177.666 176.300 0.185 0.000 1.129 216 R CA 1.781 58.078 56.100 0.328 0.000 0.915 216 R CB -0.144 30.245 30.300 0.147 0.000 0.837 216 R HN 0.545 nan 8.270 nan 0.000 0.430 217 N N 0.579 119.343 118.700 0.107 0.000 2.004 217 N HA -0.134 4.603 4.740 -0.004 0.000 0.196 217 N C -0.275 175.280 175.510 0.076 0.000 1.064 217 N CA 1.487 54.580 53.050 0.071 0.000 0.855 217 N CB -0.437 38.073 38.487 0.039 0.000 1.056 217 N HN 0.324 nan 8.380 nan 0.000 0.423 218 E N 0.290 120.533 120.200 0.072 0.000 2.194 218 E HA 0.325 4.672 4.350 -0.004 0.000 0.284 218 E C 0.097 176.744 176.600 0.079 0.000 1.035 218 E CA -0.619 55.819 56.400 0.062 0.000 0.836 218 E CB 0.739 30.466 29.700 0.046 0.000 1.070 218 E HN 0.413 nan 8.360 nan 0.000 0.401 219 C N 0.000 119.340 119.300 0.067 0.000 2.653 219 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 219 C CA 0.000 59.058 59.018 0.066 0.000 1.963 219 C CB 0.000 27.782 27.740 0.069 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568