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 1n2f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQTIKALYTA TATATGGRDG RAVSSDGVLD VKLSTPREMG GQGGAATNPE DATA SEQUENCE QLFAAGYSAC FIGAMKFVAG QRKQTLPADA SITGKVGIGQ IPGGFGLEVE DATA SEQUENCE LHINLPGMER EAAEALVAAA HQVCPYSNAT RGNIDVRLNV SV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 Q N 2.675 122.455 119.800 -0.034 0.000 2.320 2 Q HA 0.765 5.105 4.340 -0.000 0.000 0.268 2 Q C -1.384 174.591 176.000 -0.042 0.000 1.023 2 Q CA -0.078 55.703 55.803 -0.038 0.000 0.744 2 Q CB 1.788 30.498 28.738 -0.047 0.000 1.246 2 Q HN 0.801 nan 8.270 nan 0.000 0.462 3 T N 4.413 118.946 114.554 -0.036 0.000 2.918 3 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 3 T C 0.090 174.766 174.700 -0.040 0.000 1.001 3 T CA -0.381 61.697 62.100 -0.037 0.000 1.041 3 T CB 0.375 69.225 68.868 -0.029 0.000 1.028 3 T HN 0.639 nan 8.240 nan 0.000 0.511 4 I N -1.607 118.938 120.570 -0.042 0.000 3.095 4 I HA 0.806 4.975 4.170 -0.000 0.000 0.310 4 I C -1.338 174.759 176.117 -0.035 0.000 1.196 4 I CA -1.500 59.775 61.300 -0.041 0.000 0.985 4 I CB 2.212 40.180 38.000 -0.053 0.000 1.250 4 I HN 0.156 nan 8.210 nan 0.000 0.446 5 K N 3.074 123.457 120.400 -0.029 0.000 2.316 5 K HA 0.724 5.043 4.320 -0.000 0.000 0.267 5 K C -0.406 176.181 176.600 -0.022 0.000 1.025 5 K CA -0.253 56.020 56.287 -0.023 0.000 0.896 5 K CB 1.599 34.090 32.500 -0.015 0.000 1.124 5 K HN 0.780 nan 8.250 nan 0.000 0.451 6 A N 4.165 126.969 122.820 -0.027 0.000 2.477 6 A HA 0.136 4.456 4.320 -0.000 0.000 0.246 6 A C 0.748 178.334 177.584 0.003 0.000 1.078 6 A CA 0.061 52.083 52.037 -0.024 0.000 0.770 6 A CB 0.066 19.037 19.000 -0.049 0.000 1.011 6 A HN 0.915 nan 8.150 nan 0.000 0.494 7 L N 0.884 122.126 121.223 0.031 0.000 2.249 7 L HA 0.160 4.500 4.340 -0.000 0.000 0.207 7 L C 0.383 177.337 176.870 0.140 0.000 1.090 7 L CA 0.862 55.741 54.840 0.065 0.000 0.802 7 L CB -0.091 42.004 42.059 0.061 0.000 0.947 7 L HN 0.814 nan 8.230 nan 0.000 0.453 8 Y N -1.009 119.283 120.300 -0.014 0.000 2.513 8 Y HA 0.386 4.935 4.550 -0.000 0.000 0.340 8 Y C -1.244 174.652 175.900 -0.006 0.000 1.055 8 Y CA -0.838 57.259 58.100 -0.006 0.000 1.020 8 Y CB 1.947 40.407 38.460 0.000 0.000 1.301 8 Y HN -0.332 nan 8.280 nan 0.000 0.453 9 T N 4.901 118.922 114.554 -0.887 0.000 2.840 9 T HA 0.754 5.104 4.350 -0.000 0.000 0.287 9 T C -0.794 173.354 174.700 -0.920 0.000 0.991 9 T CA -0.434 61.250 62.100 -0.694 0.000 0.964 9 T CB 1.119 69.799 68.868 -0.314 0.000 0.954 9 T HN 0.818 nan 8.240 nan 0.000 0.438 10 A N 2.906 125.345 122.820 -0.635 0.000 2.304 10 A HA 0.802 5.122 4.320 -0.000 0.000 0.301 10 A C 0.145 177.648 177.584 -0.135 0.000 1.132 10 A CA -0.514 51.351 52.037 -0.288 0.000 0.819 10 A CB 0.578 19.576 19.000 -0.004 0.000 1.094 10 A HN 0.699 nan 8.150 nan 0.000 0.492 11 T N 0.851 115.368 114.554 -0.062 0.000 2.886 11 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 11 T C -0.556 174.142 174.700 -0.004 0.000 1.012 11 T CA 0.154 62.232 62.100 -0.037 0.000 0.982 11 T CB 1.614 70.458 68.868 -0.039 0.000 1.018 11 T HN 1.419 nan 8.240 nan 0.000 0.451 12 A N 2.183 125.002 122.820 -0.002 0.000 2.488 12 A HA 0.774 5.094 4.320 -0.000 0.000 0.298 12 A C -0.444 177.140 177.584 0.001 0.000 1.044 12 A CA -0.815 51.226 52.037 0.008 0.000 0.693 12 A CB 1.493 20.503 19.000 0.018 0.000 1.272 12 A HN 0.642 nan 8.150 nan 0.000 0.402 13 T N 1.756 116.311 114.554 0.002 0.000 2.779 13 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 13 T C 0.070 174.769 174.700 -0.001 0.000 0.987 13 T CA 0.153 62.252 62.100 -0.001 0.000 0.966 13 T CB 1.399 70.266 68.868 -0.002 0.000 0.933 13 T HN 1.274 nan 8.240 nan 0.000 0.442 14 A N 2.917 125.735 122.820 -0.004 0.000 2.340 14 A HA 0.903 5.223 4.320 -0.000 0.000 0.331 14 A C 0.242 177.822 177.584 -0.007 0.000 1.140 14 A CA -0.824 51.210 52.037 -0.005 0.000 0.801 14 A CB 0.905 19.901 19.000 -0.008 0.000 1.234 14 A HN 0.848 nan 8.150 nan 0.000 0.469 15 T N -1.655 112.895 114.554 -0.006 0.000 2.933 15 T HA 0.652 5.002 4.350 -0.000 0.000 0.305 15 T C 0.711 175.406 174.700 -0.008 0.000 1.092 15 T CA 0.280 62.375 62.100 -0.007 0.000 1.008 15 T CB 1.256 70.121 68.868 -0.005 0.000 1.102 15 T HN 2.500 nan 8.240 nan 0.000 0.469 16 G N 1.379 110.173 108.800 -0.010 0.000 2.579 16 G HA2 0.241 4.201 3.960 -0.000 0.000 0.222 16 G HA3 0.241 4.201 3.960 -0.000 0.000 0.222 16 G C 1.193 176.083 174.900 -0.016 0.000 1.201 16 G CA 0.899 45.993 45.100 -0.011 0.000 0.710 16 G HN 2.696 nan 8.290 nan 0.000 0.516 17 G N -0.769 108.020 108.800 -0.018 0.000 2.408 17 G HA2 0.028 3.988 3.960 -0.000 0.000 0.204 17 G HA3 0.028 3.988 3.960 -0.000 0.000 0.204 17 G C 0.481 175.364 174.900 -0.029 0.000 1.186 17 G CA 0.614 45.698 45.100 -0.027 0.000 1.139 17 G HN 0.993 nan 8.290 nan 0.000 0.563 18 R N 0.794 121.270 120.500 -0.040 0.000 2.241 18 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 18 R C -0.070 176.214 176.300 -0.027 0.000 1.101 18 R CA 1.374 57.450 56.100 -0.040 0.000 0.995 18 R CB -0.051 30.213 30.300 -0.061 0.000 0.870 18 R HN 0.405 nan 8.270 nan 0.000 0.463 19 D N -0.014 120.372 120.400 -0.024 0.000 2.438 19 D HA 0.322 4.962 4.640 -0.000 0.000 0.257 19 D C 0.005 176.298 176.300 -0.013 0.000 1.148 19 D CA 0.121 54.111 54.000 -0.016 0.000 0.902 19 D CB 1.669 42.460 40.800 -0.015 0.000 1.062 19 D HN 0.291 nan 8.370 nan 0.000 0.518 20 G N 1.470 110.264 108.800 -0.010 0.000 2.539 20 G HA2 0.280 4.240 3.960 -0.000 0.000 0.138 20 G HA3 0.280 4.240 3.960 -0.000 0.000 0.138 20 G C -1.242 173.655 174.900 -0.005 0.000 1.148 20 G CA -0.660 44.435 45.100 -0.008 0.000 1.057 20 G HN 0.361 nan 8.290 nan 0.000 0.511 21 R N -0.640 119.857 120.500 -0.004 0.000 2.739 21 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 21 R C -1.762 174.538 176.300 -0.000 0.000 1.010 21 R CA -0.097 56.002 56.100 -0.001 0.000 0.897 21 R CB 1.922 32.222 30.300 0.000 0.000 1.236 21 R HN 1.443 nan 8.270 nan 0.000 0.466 22 A N 2.251 125.073 122.820 0.004 0.000 2.427 22 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 22 A C -1.763 175.827 177.584 0.010 0.000 1.036 22 A CA -0.592 51.449 52.037 0.006 0.000 0.701 22 A CB 2.091 21.096 19.000 0.008 0.000 1.250 22 A HN 0.444 nan 8.150 nan 0.000 0.412 23 V N 3.001 122.921 119.914 0.010 0.000 2.686 23 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 23 V C 0.252 176.356 176.094 0.016 0.000 1.065 23 V CA 0.084 62.392 62.300 0.014 0.000 0.894 23 V CB 2.145 33.974 31.823 0.011 0.000 1.004 23 V HN 1.549 nan 8.190 nan 0.000 0.424 24 S N 4.179 119.893 115.700 0.024 0.000 2.593 24 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 24 S C 1.528 176.143 174.600 0.025 0.000 1.334 24 S CA 0.212 58.430 58.200 0.029 0.000 1.015 24 S CB 1.287 64.514 63.200 0.045 0.000 0.912 24 S HN 1.634 nan 8.310 nan 0.000 0.541 25 S N 0.599 116.313 115.700 0.023 0.000 2.419 25 S HA -0.206 4.264 4.470 -0.000 0.000 0.235 25 S C 0.929 175.544 174.600 0.024 0.000 1.019 25 S CA 1.231 59.442 58.200 0.018 0.000 0.982 25 S CB -0.898 62.309 63.200 0.012 0.000 0.789 25 S HN 0.931 nan 8.310 nan 0.000 0.490 26 D N -0.170 120.251 120.400 0.035 0.000 2.349 26 D HA 0.331 4.971 4.640 -0.000 0.000 0.214 26 D C 1.410 177.727 176.300 0.028 0.000 1.063 26 D CA 0.444 54.465 54.000 0.034 0.000 0.847 26 D CB -0.616 40.212 40.800 0.047 0.000 0.933 26 D HN 0.528 nan 8.370 nan 0.000 0.513 27 G N 0.013 108.828 108.800 0.025 0.000 2.184 27 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.264 27 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.264 27 G C 1.170 176.083 174.900 0.022 0.000 0.975 27 G CA 0.521 45.634 45.100 0.021 0.000 0.642 27 G HN 0.339 nan 8.290 nan 0.000 0.536 28 V N -0.152 119.779 119.914 0.028 0.000 2.295 28 V HA 0.066 4.186 4.120 -0.000 0.000 0.246 28 V C 1.521 177.631 176.094 0.026 0.000 1.049 28 V CA 1.929 64.246 62.300 0.027 0.000 1.024 28 V CB -0.238 31.605 31.823 0.033 0.000 0.648 28 V HN 0.489 nan 8.190 nan 0.000 0.447 29 L N 1.558 122.799 121.223 0.031 0.000 2.255 29 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 29 L C -0.823 176.061 176.870 0.023 0.000 1.046 29 L CA 0.210 55.067 54.840 0.028 0.000 0.816 29 L CB 0.813 42.894 42.059 0.037 0.000 1.197 29 L HN 0.093 nan 8.230 nan 0.000 0.427 30 D N 4.785 125.196 120.400 0.018 0.000 2.402 30 D HA 0.426 5.066 4.640 -0.000 0.000 0.252 30 D C -1.294 175.014 176.300 0.012 0.000 1.294 30 D CA -0.066 53.943 54.000 0.014 0.000 0.948 30 D CB 1.602 42.409 40.800 0.012 0.000 1.202 30 D HN 0.358 nan 8.370 nan 0.000 0.561 31 V N 0.733 120.653 119.914 0.011 0.000 2.914 31 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 31 V C -0.405 175.693 176.094 0.007 0.000 1.084 31 V CA -1.017 61.288 62.300 0.010 0.000 0.963 31 V CB 2.220 34.050 31.823 0.012 0.000 1.025 31 V HN 0.332 nan 8.190 nan 0.000 0.432 32 K N 2.605 123.008 120.400 0.005 0.000 2.110 32 K HA 0.648 4.968 4.320 -0.000 0.000 0.263 32 K C -1.505 175.096 176.600 0.001 0.000 0.975 32 K CA -0.765 55.524 56.287 0.002 0.000 0.895 32 K CB 1.415 33.916 32.500 0.001 0.000 1.060 32 K HN 0.674 nan 8.250 nan 0.000 0.448 33 L N 1.864 123.086 121.223 -0.001 0.000 2.342 33 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 33 L C -0.549 176.318 176.870 -0.007 0.000 1.008 33 L CA -0.627 54.210 54.840 -0.004 0.000 0.818 33 L CB 1.605 43.660 42.059 -0.007 0.000 1.296 33 L HN 0.699 nan 8.230 nan 0.000 0.427 34 S N 0.056 115.752 115.700 -0.007 0.000 2.536 34 S HA 0.495 4.965 4.470 -0.000 0.000 0.271 34 S C -0.459 174.134 174.600 -0.012 0.000 1.134 34 S CA -0.541 57.653 58.200 -0.009 0.000 0.897 34 S CB 2.159 65.356 63.200 -0.005 0.000 1.094 34 S HN 0.560 nan 8.310 nan 0.000 0.473 35 T N 4.735 119.280 114.554 -0.016 0.000 2.761 35 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 35 T C -2.441 172.252 174.700 -0.012 0.000 0.934 35 T CA -0.957 61.131 62.100 -0.021 0.000 1.091 35 T CB 0.471 69.322 68.868 -0.028 0.000 0.896 35 T HN 0.239 nan 8.240 nan 0.000 0.515 36 P HA 0.154 nan 4.420 nan 0.000 0.268 36 P C 0.804 178.104 177.300 0.000 0.000 1.208 36 P CA -0.339 62.760 63.100 -0.002 0.000 0.777 36 P CB 0.684 32.384 31.700 0.001 0.000 0.875 37 R N 1.509 122.010 120.500 0.003 0.000 2.096 37 R HA -0.180 4.159 4.340 -0.000 0.000 0.235 37 R C 1.500 177.806 176.300 0.010 0.000 1.127 37 R CA 1.575 57.678 56.100 0.005 0.000 0.968 37 R CB -0.469 29.834 30.300 0.005 0.000 0.861 37 R HN 0.553 nan 8.270 nan 0.000 0.440 38 E N 0.180 120.387 120.200 0.012 0.000 2.463 38 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 38 E C 1.234 177.850 176.600 0.027 0.000 1.045 38 E CA 0.864 57.276 56.400 0.019 0.000 0.872 38 E CB 0.099 29.811 29.700 0.021 0.000 0.797 38 E HN 0.344 nan 8.360 nan 0.000 0.538 39 M N -1.273 118.339 119.600 0.019 0.000 2.356 39 M HA 0.279 4.759 4.480 -0.000 0.000 0.262 39 M C 0.773 177.084 176.300 0.018 0.000 1.097 39 M CA 0.475 55.788 55.300 0.021 0.000 0.991 39 M CB 0.982 33.579 32.600 -0.005 0.000 1.450 39 M HN 0.241 nan 8.290 nan 0.000 0.495 40 G N 0.922 109.732 108.800 0.017 0.000 2.141 40 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 40 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 40 G C 0.234 175.137 174.900 0.005 0.000 0.984 40 G CA -0.151 44.958 45.100 0.016 0.000 0.660 40 G HN 0.610 nan 8.290 nan 0.000 0.525 41 G N -2.548 106.252 108.800 0.000 0.000 2.531 41 G HA2 0.749 4.708 3.960 -0.000 0.000 0.313 41 G HA3 0.749 4.708 3.960 -0.000 0.000 0.313 41 G C 0.461 175.360 174.900 -0.001 0.000 1.238 41 G CA 1.216 46.313 45.100 -0.005 0.000 0.994 41 G HN 1.309 nan 8.290 nan 0.000 0.493 42 Q N -1.344 118.455 119.800 -0.003 0.000 2.471 42 Q HA 0.460 4.799 4.340 -0.000 0.000 0.259 42 Q C 1.472 177.471 176.000 -0.002 0.000 0.850 42 Q CA 0.752 56.554 55.803 -0.001 0.000 0.981 42 Q CB -0.490 28.247 28.738 -0.001 0.000 1.180 42 Q HN 1.309 nan 8.270 nan 0.000 0.571 43 G N -0.307 108.491 108.800 -0.003 0.000 2.630 43 G HA2 0.444 4.404 3.960 -0.000 0.000 0.236 43 G HA3 0.444 4.404 3.960 -0.000 0.000 0.236 43 G C 0.648 175.547 174.900 -0.002 0.000 1.248 43 G CA 0.433 45.531 45.100 -0.003 0.000 0.844 43 G HN 1.350 nan 8.290 nan 0.000 0.588 44 G N -1.411 107.388 108.800 -0.002 0.000 4.809 44 G HA2 0.612 4.572 3.960 -0.000 0.000 0.225 44 G HA3 0.612 4.572 3.960 -0.000 0.000 0.225 44 G C -0.055 174.844 174.900 -0.001 0.000 1.929 44 G CA 0.542 45.641 45.100 -0.001 0.000 0.616 44 G HN 1.689 nan 8.290 nan 0.000 0.286 45 A N -1.184 121.635 122.820 -0.001 0.000 2.431 45 A HA 0.834 5.153 4.320 -0.000 0.000 0.221 45 A C 0.410 177.994 177.584 -0.000 0.000 1.291 45 A CA 1.084 53.121 52.037 -0.001 0.000 1.135 45 A CB -0.270 18.730 19.000 -0.001 0.000 1.095 45 A HN 1.936 nan 8.150 nan 0.000 0.461 46 A N -1.046 121.774 122.820 -0.000 0.000 2.532 46 A HA 0.851 5.170 4.320 -0.000 0.000 0.290 46 A C 0.123 177.709 177.584 0.002 0.000 1.143 46 A CA 0.267 52.305 52.037 0.001 0.000 0.728 46 A CB 0.548 19.548 19.000 -0.000 0.000 1.317 46 A HN 0.526 nan 8.150 nan 0.000 0.414 47 T N -0.437 114.119 114.554 0.004 0.000 2.833 47 T HA 0.550 4.900 4.350 -0.000 0.000 0.312 47 T C -0.017 174.687 174.700 0.007 0.000 1.085 47 T CA 0.485 62.590 62.100 0.008 0.000 0.955 47 T CB -0.030 68.845 68.868 0.012 0.000 1.353 47 T HN 1.236 nan 8.240 nan 0.000 0.544 48 N N -1.462 117.245 118.700 0.013 0.000 3.046 48 N HA 0.384 5.124 4.740 -0.000 0.000 0.243 48 N C -2.760 172.764 175.510 0.023 0.000 1.452 48 N CA -1.219 51.836 53.050 0.009 0.000 0.882 48 N CB 0.727 39.216 38.487 0.003 0.000 1.425 48 N HN 0.097 nan 8.380 nan 0.000 0.517 49 P HA -0.155 nan 4.420 nan 0.000 0.216 49 P C 0.457 177.809 177.300 0.087 0.000 1.153 49 P CA 1.645 64.763 63.100 0.030 0.000 0.858 49 P CB 0.185 31.880 31.700 -0.009 0.000 0.789 50 E N -0.927 119.323 120.200 0.084 0.000 2.106 50 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 50 E C 2.142 178.822 176.600 0.133 0.000 0.984 50 E CA 0.988 57.474 56.400 0.143 0.000 0.806 50 E CB -0.719 29.042 29.700 0.102 0.000 0.750 50 E HN 0.353 nan 8.360 nan 0.000 0.458 51 Q N -0.111 119.736 119.800 0.078 0.000 2.083 51 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 51 Q C 2.013 178.048 176.000 0.058 0.000 0.969 51 Q CA 0.835 56.668 55.803 0.051 0.000 0.838 51 Q CB 0.014 28.770 28.738 0.029 0.000 0.900 51 Q HN 0.277 nan 8.270 nan 0.000 0.436 52 L N -0.470 120.800 121.223 0.078 0.000 2.056 52 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 52 L C 2.233 179.180 176.870 0.130 0.000 1.078 52 L CA 0.828 55.717 54.840 0.082 0.000 0.749 52 L CB -0.394 41.711 42.059 0.077 0.000 0.901 52 L HN 0.286 nan 8.230 nan 0.000 0.433 53 F N 0.788 120.734 119.950 -0.007 0.000 2.186 53 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 53 F C 2.382 178.190 175.800 0.013 0.000 1.090 53 F CA 0.805 58.797 58.000 -0.013 0.000 1.307 53 F CB -0.448 38.569 39.000 0.029 0.000 1.019 53 F HN -0.010 nan 8.300 nan 0.000 0.489 54 A N 0.395 123.195 122.820 -0.034 0.000 1.902 54 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 54 A C 2.472 179.981 177.584 -0.125 0.000 1.181 54 A CA 1.939 53.895 52.037 -0.135 0.000 0.623 54 A CB -1.517 17.453 19.000 -0.050 0.000 0.818 54 A HN 0.452 nan 8.150 nan 0.000 0.443 55 A N -0.532 122.250 122.820 -0.062 0.000 1.873 55 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 55 A C 2.442 179.984 177.584 -0.069 0.000 1.186 55 A CA 1.941 53.949 52.037 -0.048 0.000 0.616 55 A CB -1.433 17.558 19.000 -0.015 0.000 0.823 55 A HN 0.718 nan 8.150 nan 0.000 0.442 56 G N -1.793 106.947 108.800 -0.101 0.000 2.421 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 56 G C 1.582 176.316 174.900 -0.275 0.000 1.171 56 G CA 1.257 46.252 45.100 -0.175 0.000 0.775 56 G HN 0.446 nan 8.290 nan 0.000 0.543 57 Y N 2.273 122.226 120.300 -0.577 0.000 2.128 57 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 57 Y C 3.175 178.969 175.900 -0.176 0.000 1.154 57 Y CA 1.192 58.980 58.100 -0.520 0.000 1.149 57 Y CB -0.600 37.407 38.460 -0.755 0.000 0.976 57 Y HN 0.237 nan 8.280 nan 0.000 0.505 58 S N 0.089 115.789 115.700 -0.001 0.000 2.356 58 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 58 S C 2.330 176.982 174.600 0.086 0.000 1.032 58 S CA 1.267 59.463 58.200 -0.006 0.000 1.005 58 S CB -0.866 62.293 63.200 -0.068 0.000 0.867 58 S HN 0.567 nan 8.310 nan 0.000 0.449 59 A N 0.169 123.020 122.820 0.052 0.000 1.933 59 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 59 A C 2.422 180.073 177.584 0.112 0.000 1.175 59 A CA 1.596 53.673 52.037 0.066 0.000 0.628 59 A CB -1.300 17.720 19.000 0.034 0.000 0.814 59 A HN 0.641 nan 8.150 nan 0.000 0.444 60 C N -1.835 117.548 119.300 0.138 0.000 2.440 60 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 60 C C 2.363 177.487 174.990 0.223 0.000 1.295 60 C CA 1.053 60.185 59.018 0.190 0.000 1.738 60 C CB -1.556 26.355 27.740 0.285 0.000 1.987 60 C HN 0.608 nan 8.230 nan 0.000 0.492 61 F N 1.153 121.204 119.950 0.169 0.000 2.234 61 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 61 F C 1.969 177.829 175.800 0.099 0.000 1.087 61 F CA 1.525 59.621 58.000 0.160 0.000 1.340 61 F CB -0.295 38.783 39.000 0.131 0.000 1.031 61 F HN 0.182 nan 8.300 nan 0.000 0.500 62 I N -0.501 120.230 120.570 0.269 0.000 2.226 62 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 62 I C 2.697 178.873 176.117 0.098 0.000 1.100 62 I CA 1.410 62.816 61.300 0.176 0.000 1.374 62 I CB -1.194 36.881 38.000 0.126 0.000 1.057 62 I HN 0.228 nan 8.210 nan 0.000 0.413 63 G N 0.412 109.262 108.800 0.082 0.000 2.432 63 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 63 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 63 G C 1.842 176.770 174.900 0.047 0.000 1.135 63 G CA 0.786 45.924 45.100 0.063 0.000 0.767 63 G HN 0.491 nan 8.290 nan 0.000 0.550 64 A N 0.559 123.354 122.820 -0.041 0.000 1.930 64 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 64 A C 2.434 179.998 177.584 -0.035 0.000 1.175 64 A CA 1.585 53.555 52.037 -0.112 0.000 0.627 64 A CB -0.306 18.477 19.000 -0.361 0.000 0.815 64 A HN 0.381 nan 8.150 nan 0.000 0.443 65 M N -0.774 118.793 119.600 -0.056 0.000 2.175 65 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 65 M C 2.056 178.393 176.300 0.061 0.000 1.063 65 M CA 1.519 56.831 55.300 0.020 0.000 1.119 65 M CB -0.315 32.335 32.600 0.084 0.000 1.377 65 M HN 0.333 nan 8.290 nan 0.000 0.415 66 K N -0.329 120.117 120.400 0.078 0.000 2.097 66 K HA -0.136 4.183 4.320 -0.000 0.000 0.205 66 K C 1.787 178.439 176.600 0.087 0.000 1.050 66 K CA 1.248 57.579 56.287 0.073 0.000 0.938 66 K CB -0.269 32.276 32.500 0.075 0.000 0.718 66 K HN 0.151 nan 8.250 nan 0.000 0.442 67 F N 1.466 121.401 119.950 -0.025 0.000 2.102 67 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 67 F C 1.933 177.718 175.800 -0.025 0.000 1.105 67 F CA 1.221 59.206 58.000 -0.027 0.000 1.239 67 F CB -0.173 38.805 39.000 -0.037 0.000 0.991 67 F HN -0.282 nan 8.300 nan 0.000 0.474 68 V N 0.240 120.208 119.914 0.090 0.000 2.379 68 V HA -0.236 3.883 4.120 -0.000 0.000 0.245 68 V C 2.697 178.758 176.094 -0.056 0.000 1.044 68 V CA 1.602 63.900 62.300 -0.004 0.000 1.036 68 V CB -1.460 30.397 31.823 0.057 0.000 0.664 68 V HN 0.459 nan 8.190 nan 0.000 0.453 69 A N 0.726 123.533 122.820 -0.022 0.000 1.902 69 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 69 A C 2.382 179.931 177.584 -0.060 0.000 1.181 69 A CA 1.897 53.920 52.037 -0.024 0.000 0.623 69 A CB -1.194 17.807 19.000 0.001 0.000 0.818 69 A HN 0.542 nan 8.150 nan 0.000 0.443 70 G N -1.236 107.509 108.800 -0.093 0.000 2.470 70 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 70 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 70 G C 1.541 176.344 174.900 -0.162 0.000 1.121 70 G CA 0.932 45.959 45.100 -0.121 0.000 0.766 70 G HN 0.662 nan 8.290 nan 0.000 0.553 71 Q N -0.589 119.091 119.800 -0.200 0.000 2.204 71 Q HA 0.124 4.464 4.340 -0.000 0.000 0.198 71 Q C 2.344 178.283 176.000 -0.103 0.000 0.946 71 Q CA 0.307 55.999 55.803 -0.185 0.000 0.859 71 Q CB 0.183 28.782 28.738 -0.232 0.000 0.946 71 Q HN 0.350 nan 8.270 nan 0.000 0.474 72 R N 0.557 121.011 120.500 -0.076 0.000 2.317 72 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 72 R C -0.125 176.153 176.300 -0.037 0.000 0.914 72 R CA 0.046 56.120 56.100 -0.045 0.000 1.060 72 R CB 0.329 30.612 30.300 -0.028 0.000 1.015 72 R HN 0.024 nan 8.270 nan 0.000 0.498 73 K N 1.237 121.610 120.400 -0.045 0.000 3.071 73 K HA -0.223 4.097 4.320 -0.000 0.000 0.265 73 K C -0.629 175.958 176.600 -0.022 0.000 1.060 73 K CA 0.861 57.128 56.287 -0.034 0.000 0.767 73 K CB -1.281 31.201 32.500 -0.029 0.000 1.241 73 K HN 0.438 nan 8.250 nan 0.000 0.486 74 Q N 0.209 119.998 119.800 -0.019 0.000 2.193 74 Q HA 0.348 4.688 4.340 -0.000 0.000 0.246 74 Q C 0.424 176.421 176.000 -0.005 0.000 0.959 74 Q CA -0.463 55.336 55.803 -0.008 0.000 0.904 74 Q CB 1.460 30.197 28.738 -0.002 0.000 1.238 74 Q HN 0.300 nan 8.270 nan 0.000 0.469 75 T N -0.938 113.617 114.554 0.001 0.000 2.770 75 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 75 T C -0.579 174.128 174.700 0.011 0.000 0.988 75 T CA -0.806 61.296 62.100 0.005 0.000 0.957 75 T CB 0.623 69.493 68.868 0.003 0.000 0.930 75 T HN 0.303 nan 8.240 nan 0.000 0.443 76 L N 5.002 126.234 121.223 0.016 0.000 2.331 76 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 76 L C -2.143 174.739 176.870 0.022 0.000 1.106 76 L CA -1.703 53.152 54.840 0.024 0.000 0.824 76 L CB 0.167 42.245 42.059 0.033 0.000 1.142 76 L HN 0.521 nan 8.230 nan 0.000 0.443 77 P HA 0.023 nan 4.420 nan 0.000 0.265 77 P C -0.033 177.278 177.300 0.018 0.000 1.187 77 P CA 0.245 63.356 63.100 0.018 0.000 0.766 77 P CB 0.763 32.473 31.700 0.018 0.000 0.820 78 A N 2.994 125.823 122.820 0.014 0.000 1.969 78 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 78 A C 0.957 178.549 177.584 0.013 0.000 1.169 78 A CA 1.716 53.761 52.037 0.013 0.000 0.635 78 A CB -0.887 18.118 19.000 0.010 0.000 0.810 78 A HN 0.666 nan 8.150 nan 0.000 0.445 79 D N -0.043 120.364 120.400 0.012 0.000 2.460 79 D HA 0.486 5.126 4.640 -0.000 0.000 0.229 79 D C 0.357 176.665 176.300 0.013 0.000 1.170 79 D CA 0.316 54.322 54.000 0.011 0.000 0.827 79 D CB -0.132 40.672 40.800 0.007 0.000 0.973 79 D HN 0.402 nan 8.370 nan 0.000 0.496 80 A N 0.928 123.760 122.820 0.020 0.000 2.386 80 A HA 0.604 4.924 4.320 -0.000 0.000 0.248 80 A C 0.583 178.182 177.584 0.025 0.000 1.082 80 A CA -0.223 51.829 52.037 0.026 0.000 0.789 80 A CB 0.406 19.428 19.000 0.038 0.000 1.025 80 A HN 0.411 nan 8.150 nan 0.000 0.490 81 S N 0.052 115.766 115.700 0.023 0.000 2.587 81 S HA 0.722 5.192 4.470 -0.000 0.000 0.269 81 S C -1.084 173.521 174.600 0.009 0.000 1.154 81 S CA -0.686 57.524 58.200 0.016 0.000 0.824 81 S CB 0.704 63.907 63.200 0.005 0.000 1.118 81 S HN 0.733 nan 8.310 nan 0.000 0.462 82 I N 1.108 121.677 120.570 -0.002 0.000 2.534 82 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 82 I C -0.850 175.242 176.117 -0.041 0.000 1.077 82 I CA -0.502 60.778 61.300 -0.033 0.000 1.051 82 I CB 2.661 40.629 38.000 -0.054 0.000 1.234 82 I HN 0.695 nan 8.210 nan 0.000 0.425 83 T N 4.616 119.152 114.554 -0.030 0.000 2.853 83 T HA 0.386 4.736 4.350 -0.000 0.000 0.317 83 T C 0.314 175.001 174.700 -0.020 0.000 1.059 83 T CA -0.518 61.560 62.100 -0.036 0.000 0.954 83 T CB 0.908 69.738 68.868 -0.064 0.000 0.994 83 T HN 0.763 nan 8.240 nan 0.000 0.479 84 G N 2.765 111.518 108.800 -0.079 0.000 2.372 84 G HA2 0.544 4.504 3.960 -0.000 0.000 0.283 84 G HA3 0.544 4.504 3.960 -0.000 0.000 0.283 84 G C -0.598 174.260 174.900 -0.071 0.000 1.177 84 G CA -0.628 44.397 45.100 -0.125 0.000 0.842 84 G HN 0.526 nan 8.290 nan 0.000 0.503 85 K N 1.401 121.771 120.400 -0.050 0.000 2.413 85 K HA 0.467 4.787 4.320 -0.000 0.000 0.257 85 K C -1.145 175.449 176.600 -0.011 0.000 0.946 85 K CA -0.630 55.650 56.287 -0.011 0.000 0.823 85 K CB 2.715 35.237 32.500 0.038 0.000 1.109 85 K HN 0.249 nan 8.250 nan 0.000 0.427 86 V N 2.354 122.283 119.914 0.025 0.000 2.350 86 V HA 0.424 4.544 4.120 -0.000 0.000 0.285 86 V C 0.339 176.490 176.094 0.095 0.000 1.014 86 V CA -0.831 61.523 62.300 0.089 0.000 0.831 86 V CB 1.525 33.450 31.823 0.171 0.000 1.000 86 V HN 0.917 nan 8.190 nan 0.000 0.433 87 G N 3.846 112.704 108.800 0.095 0.000 2.437 87 G HA2 0.768 4.728 3.960 -0.000 0.000 0.319 87 G HA3 0.768 4.728 3.960 -0.000 0.000 0.319 87 G C -1.084 173.879 174.900 0.104 0.000 1.158 87 G CA -0.538 44.613 45.100 0.084 0.000 0.899 87 G HN 0.704 nan 8.290 nan 0.000 0.502 88 I N 0.616 121.244 120.570 0.097 0.000 2.619 88 I HA 0.772 4.942 4.170 -0.000 0.000 0.292 88 I C 0.094 176.298 176.117 0.145 0.000 1.100 88 I CA -0.519 60.853 61.300 0.120 0.000 1.043 88 I CB 1.986 40.042 38.000 0.094 0.000 1.239 88 I HN 0.776 nan 8.210 nan 0.000 0.420 89 G N 5.366 114.274 108.800 0.181 0.000 2.721 89 G HA2 0.260 4.220 3.960 -0.000 0.000 0.296 89 G HA3 0.260 4.220 3.960 -0.000 0.000 0.296 89 G C -1.929 173.054 174.900 0.138 0.000 1.383 89 G CA -0.442 44.757 45.100 0.164 0.000 0.788 89 G HN 0.548 nan 8.290 nan 0.000 0.500 90 Q N 0.052 119.842 119.800 -0.016 0.000 2.293 90 Q HA 0.552 4.892 4.340 -0.000 0.000 0.251 90 Q C -0.452 175.459 176.000 -0.148 0.000 0.930 90 Q CA -0.246 55.412 55.803 -0.241 0.000 0.893 90 Q CB 1.177 29.761 28.738 -0.257 0.000 1.215 90 Q HN 0.680 nan 8.270 nan 0.000 0.425 91 I N -0.508 119.947 120.570 -0.191 0.000 3.095 91 I HA 0.581 4.751 4.170 -0.000 0.000 0.310 91 I C -2.644 173.402 176.117 -0.118 0.000 1.196 91 I CA -3.131 58.109 61.300 -0.100 0.000 0.985 91 I CB 2.252 40.227 38.000 -0.041 0.000 1.250 91 I HN 0.339 nan 8.210 nan 0.000 0.446 92 P HA 0.167 nan 4.420 nan 0.000 0.261 92 P C 0.661 177.924 177.300 -0.062 0.000 1.203 92 P CA 1.202 64.263 63.100 -0.065 0.000 0.767 92 P CB 0.397 32.074 31.700 -0.038 0.000 0.785 93 G N 2.158 110.913 108.800 -0.075 0.000 2.157 93 G HA2 0.009 3.969 3.960 -0.000 0.000 0.248 93 G HA3 0.009 3.969 3.960 -0.000 0.000 0.248 93 G C 0.442 175.311 174.900 -0.052 0.000 0.979 93 G CA -0.017 45.051 45.100 -0.052 0.000 0.650 93 G HN 0.970 nan 8.290 nan 0.000 0.529 94 G N -1.494 107.229 108.800 -0.128 0.000 2.512 94 G HA2 0.573 4.533 3.960 -0.000 0.000 0.181 94 G HA3 0.573 4.533 3.960 -0.000 0.000 0.181 94 G C -1.182 173.510 174.900 -0.346 0.000 1.173 94 G CA -0.099 44.941 45.100 -0.100 0.000 0.988 94 G HN 0.780 nan 8.290 nan 0.000 0.485 95 F N 0.419 120.371 119.950 0.003 0.000 2.593 95 F HA 0.813 5.340 4.527 -0.000 0.000 0.320 95 F C 0.766 176.571 175.800 0.009 0.000 1.060 95 F CA -0.011 57.993 58.000 0.007 0.000 0.940 95 F CB 2.441 41.444 39.000 0.006 0.000 1.268 95 F HN 0.797 nan 8.300 nan 0.000 0.475 96 G N 0.885 109.800 108.800 0.191 0.000 2.642 96 G HA2 0.766 4.726 3.960 -0.000 0.000 0.293 96 G HA3 0.766 4.726 3.960 -0.000 0.000 0.293 96 G C -1.766 173.209 174.900 0.126 0.000 1.341 96 G CA -0.808 44.365 45.100 0.122 0.000 0.916 96 G HN 0.556 nan 8.290 nan 0.000 0.474 97 L N -0.443 120.847 121.223 0.111 0.000 2.298 97 L HA 0.809 5.149 4.340 -0.000 0.000 0.268 97 L C -0.124 176.826 176.870 0.133 0.000 1.010 97 L CA -0.944 53.976 54.840 0.132 0.000 0.812 97 L CB 2.286 44.438 42.059 0.156 0.000 1.331 97 L HN 0.821 nan 8.230 nan 0.000 0.450 98 E N -0.099 120.188 120.200 0.145 0.000 2.335 98 E HA 0.629 4.978 4.350 -0.000 0.000 0.280 98 E C -2.096 174.575 176.600 0.119 0.000 0.918 98 E CA -0.738 55.733 56.400 0.117 0.000 0.765 98 E CB 2.470 32.216 29.700 0.077 0.000 1.218 98 E HN 0.237 nan 8.360 nan 0.000 0.425 99 V N 1.940 121.908 119.914 0.090 0.000 2.735 99 V HA 0.546 4.666 4.120 -0.000 0.000 0.310 99 V C -0.832 175.201 176.094 -0.102 0.000 1.061 99 V CA -0.705 61.599 62.300 0.007 0.000 0.913 99 V CB 1.811 33.647 31.823 0.022 0.000 1.005 99 V HN 0.842 nan 8.190 nan 0.000 0.428 100 E N 3.549 123.650 120.200 -0.165 0.000 2.281 100 E HA 0.531 4.881 4.350 -0.000 0.000 0.266 100 E C -1.843 174.564 176.600 -0.322 0.000 0.893 100 E CA -0.556 55.699 56.400 -0.242 0.000 0.798 100 E CB 1.516 31.124 29.700 -0.155 0.000 1.245 100 E HN 0.648 nan 8.360 nan 0.000 0.410 101 L N 4.567 125.506 121.223 -0.473 0.000 2.272 101 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 101 L C -0.637 175.950 176.870 -0.471 0.000 1.032 101 L CA -0.862 53.693 54.840 -0.475 0.000 0.810 101 L CB 0.917 42.551 42.059 -0.709 0.000 1.205 101 L HN 0.619 nan 8.230 nan 0.000 0.422 102 H N 4.059 122.991 119.070 -0.231 0.000 2.818 102 H HA 0.383 4.939 4.556 -0.000 0.000 0.269 102 H C -0.243 174.993 175.328 -0.153 0.000 1.277 102 H CA -0.198 55.752 56.048 -0.165 0.000 1.290 102 H CB 0.239 29.930 29.762 -0.119 0.000 1.479 102 H HN 0.405 nan 8.280 nan 0.000 0.507 103 I N 2.466 122.966 120.570 -0.116 0.000 2.352 103 I HA 0.071 4.240 4.170 -0.000 0.000 0.290 103 I C 0.257 176.361 176.117 -0.023 0.000 1.036 103 I CA -0.207 61.045 61.300 -0.081 0.000 1.336 103 I CB 0.507 38.436 38.000 -0.117 0.000 1.407 103 I HN 0.521 nan 8.210 nan 0.000 0.497 104 N N 7.688 126.388 118.700 -0.001 0.000 2.476 104 N HA 0.448 5.188 4.740 -0.000 0.000 0.257 104 N C -1.163 174.356 175.510 0.015 0.000 0.970 104 N CA -0.398 52.656 53.050 0.007 0.000 0.938 104 N CB 0.833 39.325 38.487 0.007 0.000 1.144 104 N HN 0.500 nan 8.380 nan 0.000 0.500 105 L N 5.209 126.442 121.223 0.017 0.000 2.599 105 L HA 0.446 4.786 4.340 -0.000 0.000 0.241 105 L C -2.038 174.842 176.870 0.015 0.000 1.207 105 L CA -1.730 53.123 54.840 0.022 0.000 0.987 105 L CB 1.067 43.144 42.059 0.030 0.000 1.318 105 L HN 0.380 nan 8.230 nan 0.000 0.458 106 P HA 0.015 nan 4.420 nan 0.000 0.260 106 P C 0.941 178.247 177.300 0.009 0.000 1.185 106 P CA 1.173 64.278 63.100 0.009 0.000 0.763 106 P CB 1.277 32.981 31.700 0.007 0.000 0.776 107 G N 2.868 111.672 108.800 0.007 0.000 2.279 107 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 107 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 107 G C 0.308 175.213 174.900 0.008 0.000 1.015 107 G CA -0.205 44.899 45.100 0.007 0.000 0.621 107 G HN 0.463 nan 8.290 nan 0.000 0.506 108 M N 1.402 121.008 119.600 0.010 0.000 2.245 108 M HA 0.252 4.732 4.480 -0.000 0.000 0.330 108 M C 0.755 177.061 176.300 0.010 0.000 1.098 108 M CA 0.095 55.402 55.300 0.012 0.000 1.172 108 M CB 0.603 33.213 32.600 0.017 0.000 1.467 108 M HN 0.364 nan 8.290 nan 0.000 0.454 109 E N 2.369 122.575 120.200 0.010 0.000 2.324 109 E HA -0.007 4.343 4.350 -0.000 0.000 0.271 109 E C 0.859 177.465 176.600 0.010 0.000 1.028 109 E CA -0.143 56.262 56.400 0.009 0.000 0.890 109 E CB 0.703 30.408 29.700 0.008 0.000 1.004 109 E HN 0.610 nan 8.360 nan 0.000 0.431 110 R N 3.703 124.208 120.500 0.008 0.000 2.134 110 R HA -0.308 4.032 4.340 -0.000 0.000 0.248 110 R C 1.766 178.072 176.300 0.010 0.000 1.143 110 R CA 2.455 58.559 56.100 0.007 0.000 0.957 110 R CB -0.092 30.210 30.300 0.004 0.000 0.867 110 R HN 0.686 nan 8.270 nan 0.000 0.441 111 E N -0.018 120.188 120.200 0.010 0.000 2.038 111 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 111 E C 1.772 178.381 176.600 0.016 0.000 1.000 111 E CA 1.980 58.388 56.400 0.012 0.000 0.803 111 E CB -0.348 29.358 29.700 0.010 0.000 0.750 111 E HN 0.468 nan 8.360 nan 0.000 0.448 112 A N 0.694 123.524 122.820 0.016 0.000 1.902 112 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 112 A C 2.440 180.040 177.584 0.027 0.000 1.181 112 A CA 2.224 54.272 52.037 0.019 0.000 0.623 112 A CB -1.076 17.933 19.000 0.016 0.000 0.818 112 A HN 0.419 nan 8.150 nan 0.000 0.443 113 A N -0.040 122.795 122.820 0.026 0.000 1.902 113 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 113 A C 1.897 179.506 177.584 0.042 0.000 1.181 113 A CA 1.608 53.665 52.037 0.034 0.000 0.623 113 A CB -0.552 18.463 19.000 0.025 0.000 0.818 113 A HN 0.643 nan 8.150 nan 0.000 0.443 114 E N -0.183 120.035 120.200 0.030 0.000 2.150 114 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 114 E C 2.198 178.828 176.600 0.049 0.000 0.985 114 E CA 0.793 57.212 56.400 0.032 0.000 0.814 114 E CB -0.253 29.457 29.700 0.017 0.000 0.752 114 E HN 0.630 nan 8.360 nan 0.000 0.466 115 A N 1.261 124.108 122.820 0.045 0.000 1.897 115 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 115 A C 2.157 179.779 177.584 0.063 0.000 1.181 115 A CA 0.743 52.809 52.037 0.049 0.000 0.620 115 A CB -0.411 18.610 19.000 0.035 0.000 0.821 115 A HN 0.217 nan 8.150 nan 0.000 0.443 116 L N -0.043 121.218 121.223 0.064 0.000 2.046 116 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 116 L C 2.314 179.252 176.870 0.113 0.000 1.077 116 L CA 1.857 56.741 54.840 0.073 0.000 0.747 116 L CB -0.437 41.662 42.059 0.067 0.000 0.896 116 L HN 0.138 nan 8.230 nan 0.000 0.432 117 V N -0.045 119.959 119.914 0.149 0.000 2.427 117 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 117 V C 2.764 179.018 176.094 0.268 0.000 1.051 117 V CA 1.472 63.928 62.300 0.260 0.000 1.048 117 V CB -1.203 30.727 31.823 0.180 0.000 0.666 117 V HN 0.599 nan 8.190 nan 0.000 0.456 118 A N -0.067 122.855 122.820 0.170 0.000 1.930 118 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 118 A C 2.392 180.082 177.584 0.177 0.000 1.175 118 A CA 1.958 54.101 52.037 0.177 0.000 0.627 118 A CB -0.632 18.436 19.000 0.114 0.000 0.815 118 A HN 0.541 nan 8.150 nan 0.000 0.443 119 A N -0.185 122.707 122.820 0.121 0.000 1.872 119 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 119 A C 2.481 180.105 177.584 0.066 0.000 1.187 119 A CA 1.758 53.847 52.037 0.086 0.000 0.614 119 A CB -1.010 18.029 19.000 0.064 0.000 0.826 119 A HN 1.040 nan 8.150 nan 0.000 0.442 120 A N -1.313 121.525 122.820 0.030 0.000 2.019 120 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 120 A C 2.009 179.463 177.584 -0.217 0.000 1.164 120 A CA 1.658 53.602 52.037 -0.155 0.000 0.644 120 A CB -1.000 17.797 19.000 -0.339 0.000 0.805 120 A HN 0.790 nan 8.150 nan 0.000 0.449 121 H N -1.263 117.779 119.070 -0.048 0.000 2.491 121 H HA -0.045 4.511 4.556 -0.000 0.000 0.290 121 H C 1.480 176.863 175.328 0.092 0.000 1.050 121 H CA 1.077 57.223 56.048 0.163 0.000 1.309 121 H CB 0.250 30.199 29.762 0.311 0.000 1.392 121 H HN 0.431 nan 8.280 nan 0.000 0.554 122 Q N 0.049 119.850 119.800 0.002 0.000 2.398 122 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 122 Q C 2.254 178.213 176.000 -0.068 0.000 0.932 122 Q CA 0.320 56.085 55.803 -0.064 0.000 0.916 122 Q CB 0.700 29.434 28.738 -0.008 0.000 1.024 122 Q HN 0.377 nan 8.270 nan 0.000 0.504 123 V N -0.155 119.717 119.914 -0.071 0.000 2.685 123 V HA -0.006 4.114 4.120 -0.000 0.000 0.244 123 V C 1.250 177.248 176.094 -0.160 0.000 1.054 123 V CA 0.112 62.342 62.300 -0.116 0.000 1.076 123 V CB 0.210 31.974 31.823 -0.097 0.000 0.725 123 V HN 0.286 nan 8.190 nan 0.000 0.467 124 C N 4.737 123.956 119.300 -0.134 0.000 2.592 124 C HA 0.085 4.545 4.460 -0.000 0.000 0.408 124 C C 0.260 175.213 174.990 -0.063 0.000 1.436 124 C CA -0.795 58.187 59.018 -0.061 0.000 1.595 124 C CB 0.276 28.071 27.740 0.092 0.000 2.487 124 C HN 0.373 nan 8.230 nan 0.000 0.610 125 P HA -0.147 nan 4.420 nan 0.000 0.218 125 P C 0.799 177.869 177.300 -0.384 0.000 1.149 125 P CA 1.825 64.755 63.100 -0.283 0.000 0.817 125 P CB -0.056 31.417 31.700 -0.377 0.000 0.785 126 Y N 0.440 120.645 120.300 -0.159 0.000 2.373 126 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 126 Y C 2.822 178.576 175.900 -0.243 0.000 1.129 126 Y CA 1.246 59.148 58.100 -0.329 0.000 1.226 126 Y CB -0.908 37.050 38.460 -0.837 0.000 1.000 126 Y HN -0.029 nan 8.280 nan 0.000 0.549 127 S N -0.251 115.497 115.700 0.080 0.000 2.395 127 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 127 S C 1.754 176.376 174.600 0.037 0.000 1.027 127 S CA 0.869 59.217 58.200 0.247 0.000 0.965 127 S CB -0.185 63.211 63.200 0.327 0.000 0.812 127 S HN 0.496 nan 8.310 nan 0.000 0.482 128 N N 1.879 120.551 118.700 -0.046 0.000 2.270 128 N HA 0.074 4.814 4.740 -0.000 0.000 0.181 128 N C 1.763 177.240 175.510 -0.055 0.000 1.016 128 N CA 1.077 54.083 53.050 -0.072 0.000 0.870 128 N CB -0.369 38.058 38.487 -0.100 0.000 0.979 128 N HN 0.399 nan 8.380 nan 0.000 0.431 129 A N 0.426 123.203 122.820 -0.072 0.000 1.968 129 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 129 A C 2.053 179.639 177.584 0.004 0.000 1.169 129 A CA 1.849 53.849 52.037 -0.061 0.000 0.638 129 A CB -0.588 18.343 19.000 -0.116 0.000 0.812 129 A HN 0.441 nan 8.150 nan 0.000 0.446 130 T N -3.366 111.227 114.554 0.065 0.000 3.105 130 T HA 0.280 4.630 4.350 -0.000 0.000 0.253 130 T C 0.678 175.446 174.700 0.114 0.000 1.047 130 T CA -0.319 61.852 62.100 0.119 0.000 0.944 130 T CB -0.303 68.709 68.868 0.240 0.000 1.016 130 T HN 0.231 nan 8.240 nan 0.000 0.544 131 R N 1.583 122.126 120.500 0.072 0.000 2.504 131 R HA 0.390 4.730 4.340 -0.000 0.000 0.291 131 R C 1.630 177.962 176.300 0.054 0.000 0.974 131 R CA 1.363 57.497 56.100 0.057 0.000 1.077 131 R CB -0.806 29.499 30.300 0.008 0.000 0.926 131 R HN 0.459 nan 8.270 nan 0.000 0.407 132 G N 3.018 111.858 108.800 0.067 0.000 2.189 132 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.267 132 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.267 132 G C 0.637 175.568 174.900 0.053 0.000 0.975 132 G CA 0.872 46.004 45.100 0.054 0.000 0.644 132 G HN 0.749 nan 8.290 nan 0.000 0.537 133 N N -0.335 118.403 118.700 0.063 0.000 2.439 133 N HA 0.355 5.094 4.740 -0.000 0.000 0.176 133 N C 1.059 176.611 175.510 0.071 0.000 1.029 133 N CA 0.822 53.906 53.050 0.058 0.000 0.886 133 N CB 0.402 38.921 38.487 0.053 0.000 1.057 133 N HN 0.756 nan 8.380 nan 0.000 0.437 134 I N -2.747 117.881 120.570 0.098 0.000 3.145 134 I HA 0.455 4.625 4.170 -0.000 0.000 0.313 134 I C -1.523 174.661 176.117 0.111 0.000 1.122 134 I CA -1.063 60.301 61.300 0.106 0.000 0.987 134 I CB 2.041 40.125 38.000 0.140 0.000 1.236 134 I HN -0.297 nan 8.210 nan 0.000 0.453 135 D N 2.632 123.087 120.400 0.092 0.000 2.316 135 D HA 0.421 5.060 4.640 -0.000 0.000 0.245 135 D C -0.981 175.364 176.300 0.076 0.000 1.171 135 D CA 0.004 54.048 54.000 0.073 0.000 0.856 135 D CB 1.355 42.183 40.800 0.046 0.000 1.090 135 D HN 0.418 nan 8.370 nan 0.000 0.476 136 V N 6.056 126.017 119.914 0.077 0.000 2.304 136 V HA 0.355 4.475 4.120 -0.000 0.000 0.278 136 V C 0.287 176.333 176.094 -0.080 0.000 1.018 136 V CA -0.778 61.544 62.300 0.035 0.000 0.814 136 V CB 0.937 32.861 31.823 0.167 0.000 1.021 136 V HN 0.437 nan 8.190 nan 0.000 0.440 137 R N 5.161 125.576 120.500 -0.142 0.000 2.297 137 R HA 0.630 4.970 4.340 -0.000 0.000 0.308 137 R C -1.010 175.099 176.300 -0.318 0.000 1.029 137 R CA -0.549 55.434 56.100 -0.194 0.000 0.929 137 R CB 1.492 31.694 30.300 -0.162 0.000 1.046 137 R HN 0.552 nan 8.270 nan 0.000 0.461 138 L N 3.159 124.188 121.223 -0.324 0.000 2.283 138 L HA 0.320 4.660 4.340 -0.000 0.000 0.281 138 L C -0.186 176.503 176.870 -0.302 0.000 1.033 138 L CA -0.399 54.208 54.840 -0.387 0.000 0.848 138 L CB 1.041 42.867 42.059 -0.388 0.000 1.226 138 L HN 0.599 nan 8.230 nan 0.000 0.429 139 N N 2.521 121.002 118.700 -0.365 0.000 2.462 139 N HA 0.367 5.107 4.740 -0.000 0.000 0.242 139 N C -0.903 174.490 175.510 -0.194 0.000 1.010 139 N CA -0.524 52.354 53.050 -0.287 0.000 0.939 139 N CB 1.159 39.379 38.487 -0.445 0.000 1.127 139 N HN 0.251 nan 8.380 nan 0.000 0.509 140 V N 2.331 122.174 119.914 -0.118 0.000 2.432 140 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 140 V C 0.299 176.373 176.094 -0.033 0.000 1.043 140 V CA -0.571 61.688 62.300 -0.067 0.000 0.925 140 V CB 1.111 32.909 31.823 -0.042 0.000 0.985 140 V HN 0.625 nan 8.190 nan 0.000 0.466 141 S N 4.165 119.856 115.700 -0.016 0.000 2.473 141 S HA 0.752 5.222 4.470 -0.000 0.000 0.307 141 S C -0.441 174.160 174.600 0.001 0.000 1.094 141 S CA -0.254 57.945 58.200 -0.002 0.000 1.070 141 S CB 1.116 64.322 63.200 0.010 0.000 1.019 141 S HN 1.004 nan 8.310 nan 0.000 0.480 142 V N 0.000 119.915 119.914 0.002 0.000 2.409 142 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 142 V CA 0.000 62.302 62.300 0.003 0.000 1.235 142 V CB 0.000 31.826 31.823 0.004 0.000 1.184 142 V HN 0.000 nan 8.190 nan 0.000 0.556