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 2w0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.011 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 2 V N 3.237 123.146 119.914 -0.009 0.000 2.446 2 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 2 V C 1.352 177.439 176.094 -0.011 0.000 1.030 2 V CA 0.365 62.664 62.300 -0.001 0.000 1.033 2 V CB 0.755 32.580 31.823 0.002 0.000 0.993 2 V HN 0.623 nan 8.190 nan 0.000 0.477 3 Q N 4.366 124.164 119.800 -0.003 0.000 2.123 3 Q HA 0.123 4.463 4.340 -0.000 0.000 0.199 3 Q C 0.040 176.021 176.000 -0.033 0.000 0.966 3 Q CA 1.069 56.861 55.803 -0.019 0.000 0.845 3 Q CB 0.246 28.983 28.738 -0.002 0.000 0.907 3 Q HN 0.620 nan 8.270 nan 0.000 0.439 4 L N 1.391 122.601 121.223 -0.022 0.000 2.406 4 L HA 0.368 4.707 4.340 -0.000 0.000 0.272 4 L C -0.555 176.300 176.870 -0.026 0.000 0.980 4 L CA -0.386 54.427 54.840 -0.046 0.000 0.831 4 L CB 2.050 44.062 42.059 -0.078 0.000 1.253 4 L HN -0.136 nan 8.230 nan 0.000 0.406 5 Q N 3.755 123.533 119.800 -0.037 0.000 2.325 5 Q HA 0.475 4.815 4.340 -0.000 0.000 0.262 5 Q C -1.178 174.815 176.000 -0.011 0.000 0.968 5 Q CA -0.510 55.282 55.803 -0.018 0.000 0.877 5 Q CB 2.339 31.063 28.738 -0.023 0.000 1.253 5 Q HN 0.534 nan 8.270 nan 0.000 0.448 6 Q N 2.222 122.029 119.800 0.012 0.000 2.394 6 Q HA 0.500 4.840 4.340 -0.000 0.000 0.273 6 Q C -2.421 173.594 176.000 0.025 0.000 1.089 6 Q CA -2.276 53.548 55.803 0.036 0.000 0.812 6 Q CB 1.419 30.199 28.738 0.069 0.000 1.353 6 Q HN 0.373 nan 8.270 nan 0.000 0.438 7 P HA -0.063 nan 4.420 nan 0.000 0.266 7 P C 0.532 177.828 177.300 -0.007 0.000 1.193 7 P CA 0.260 63.364 63.100 0.006 0.000 0.770 7 P CB 0.549 32.255 31.700 0.011 0.000 0.836 8 G N 1.220 110.000 108.800 -0.033 0.000 2.402 8 G HA2 0.190 4.150 3.960 -0.000 0.000 0.216 8 G HA3 0.190 4.150 3.960 -0.000 0.000 0.216 8 G C 0.299 175.161 174.900 -0.064 0.000 1.162 8 G CA 0.922 45.990 45.100 -0.053 0.000 0.777 8 G HN 0.805 nan 8.290 nan 0.000 0.539 9 A N -1.030 121.748 122.820 -0.070 0.000 2.572 9 A HA 0.741 5.061 4.320 -0.000 0.000 0.295 9 A C -1.546 176.006 177.584 -0.052 0.000 1.072 9 A CA -0.595 51.396 52.037 -0.075 0.000 0.691 9 A CB 1.761 20.682 19.000 -0.132 0.000 1.291 9 A HN -0.001 nan 8.150 nan 0.000 0.404 10 E N 0.645 120.824 120.200 -0.036 0.000 2.287 10 E HA 0.369 4.719 4.350 -0.000 0.000 0.274 10 E C -1.941 174.654 176.600 -0.008 0.000 0.896 10 E CA -0.495 55.892 56.400 -0.021 0.000 0.788 10 E CB 2.054 31.742 29.700 -0.020 0.000 1.244 10 E HN 0.578 nan 8.360 nan 0.000 0.408 11 L N 3.103 124.331 121.223 0.008 0.000 2.309 11 L HA 0.586 4.926 4.340 -0.000 0.000 0.282 11 L C -1.201 175.699 176.870 0.050 0.000 1.036 11 L CA -0.540 54.328 54.840 0.047 0.000 0.806 11 L CB 1.529 43.644 42.059 0.094 0.000 1.220 11 L HN 0.274 nan 8.230 nan 0.000 0.429 12 V N 4.391 124.341 119.914 0.062 0.000 2.888 12 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 12 V C -0.450 175.678 176.094 0.058 0.000 1.114 12 V CA -1.030 61.294 62.300 0.040 0.000 0.940 12 V CB 2.153 33.984 31.823 0.014 0.000 1.021 12 V HN 0.708 nan 8.190 nan 0.000 0.426 13 K N 3.648 124.073 120.400 0.041 0.000 2.144 13 K HA 0.453 4.773 4.320 -0.000 0.000 0.270 13 K C -2.645 173.972 176.600 0.029 0.000 1.005 13 K CA -1.634 54.677 56.287 0.040 0.000 0.932 13 K CB 0.770 33.286 32.500 0.027 0.000 1.021 13 K HN 0.355 nan 8.250 nan 0.000 0.462 14 P HA -0.096 nan 4.420 nan 0.000 0.262 14 P C 0.611 177.916 177.300 0.010 0.000 1.182 14 P CA 1.043 64.156 63.100 0.021 0.000 0.761 14 P CB 0.470 32.183 31.700 0.021 0.000 0.795 15 G N 1.666 110.469 108.800 0.004 0.000 2.253 15 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 15 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 15 G C 0.536 175.429 174.900 -0.011 0.000 0.998 15 G CA 0.133 45.230 45.100 -0.005 0.000 0.621 15 G HN 0.850 nan 8.290 nan 0.000 0.524 16 A N -0.205 122.609 122.820 -0.008 0.000 2.249 16 A HA 0.855 5.175 4.320 -0.000 0.000 0.281 16 A C 0.681 178.247 177.584 -0.029 0.000 1.127 16 A CA 0.997 53.025 52.037 -0.016 0.000 0.833 16 A CB 0.712 19.707 19.000 -0.008 0.000 1.140 16 A HN 1.111 nan 8.150 nan 0.000 0.502 17 S N -2.147 113.530 115.700 -0.039 0.000 2.638 17 S HA 0.712 5.182 4.470 -0.000 0.000 0.302 17 S C -1.035 173.526 174.600 -0.065 0.000 1.096 17 S CA -0.497 57.667 58.200 -0.060 0.000 0.953 17 S CB 1.715 64.876 63.200 -0.066 0.000 1.107 17 S HN 1.226 nan 8.310 nan 0.000 0.503 18 V N 1.296 121.155 119.914 -0.092 0.000 3.048 18 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 18 V C -1.676 174.342 176.094 -0.126 0.000 1.214 18 V CA -0.673 61.570 62.300 -0.095 0.000 0.984 18 V CB 2.157 33.925 31.823 -0.091 0.000 1.054 18 V HN 0.809 nan 8.190 nan 0.000 0.430 19 K N 6.162 126.506 120.400 -0.093 0.000 2.449 19 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 19 K C -1.177 175.403 176.600 -0.033 0.000 0.989 19 K CA -0.557 55.681 56.287 -0.081 0.000 0.916 19 K CB 1.062 33.527 32.500 -0.058 0.000 1.136 19 K HN 0.672 nan 8.250 nan 0.000 0.439 20 L N 2.410 123.560 121.223 -0.123 0.000 2.399 20 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 20 L C 0.484 177.374 176.870 0.032 0.000 1.114 20 L CA -0.536 54.254 54.840 -0.084 0.000 0.804 20 L CB 1.540 43.462 42.059 -0.228 0.000 1.146 20 L HN 0.695 nan 8.230 nan 0.000 0.451 21 S N 0.224 115.997 115.700 0.121 0.000 2.599 21 S HA 0.584 5.054 4.470 -0.000 0.000 0.294 21 S C -0.923 173.759 174.600 0.137 0.000 1.094 21 S CA -0.800 57.415 58.200 0.025 0.000 0.931 21 S CB 2.013 65.180 63.200 -0.056 0.000 1.093 21 S HN 0.743 nan 8.310 nan 0.000 0.488 22 c N 2.084 120.675 118.600 -0.015 0.000 2.919 22 c HA 0.807 5.377 4.570 -0.000 0.000 0.337 22 c C 0.018 174.021 174.090 -0.145 0.000 1.039 22 c CA 0.081 56.378 56.329 -0.055 0.000 1.373 22 c CB -0.418 41.995 42.510 -0.163 0.000 1.843 22 c HN 1.278 nan 8.230 nan 0.000 0.493 23 K N 3.024 123.354 120.400 -0.116 0.000 2.234 23 K HA 0.821 5.141 4.320 -0.000 0.000 0.282 23 K C 0.155 176.700 176.600 -0.091 0.000 1.039 23 K CA 0.389 56.611 56.287 -0.108 0.000 0.928 23 K CB 1.189 33.645 32.500 -0.073 0.000 1.039 23 K HN 1.657 nan 8.250 nan 0.000 0.470 24 A N 1.413 124.178 122.820 -0.092 0.000 2.311 24 A HA 0.871 5.191 4.320 -0.000 0.000 0.334 24 A C 0.330 177.868 177.584 -0.077 0.000 1.139 24 A CA 0.206 52.191 52.037 -0.086 0.000 0.830 24 A CB 0.866 19.810 19.000 -0.093 0.000 1.234 24 A HN 1.809 nan 8.150 nan 0.000 0.483 25 S N -0.454 115.198 115.700 -0.079 0.000 2.790 25 S HA 0.896 5.366 4.470 -0.000 0.000 0.292 25 S C 0.270 174.805 174.600 -0.109 0.000 1.197 25 S CA 0.340 58.486 58.200 -0.089 0.000 0.851 25 S CB 0.547 63.702 63.200 -0.076 0.000 1.217 25 S HN 2.803 nan 8.310 nan 0.000 0.526 26 G N -0.036 108.676 108.800 -0.147 0.000 2.632 26 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.224 26 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.224 26 G C -0.835 173.906 174.900 -0.265 0.000 1.341 26 G CA -0.338 44.635 45.100 -0.211 0.000 0.880 26 G HN 1.146 nan 8.290 nan 0.000 0.566 27 Y N 1.864 122.057 120.300 -0.178 0.000 2.632 27 Y HA 0.397 4.947 4.550 -0.000 0.000 0.329 27 Y C 1.495 177.034 175.900 -0.602 0.000 1.174 27 Y CA 0.918 58.793 58.100 -0.375 0.000 1.469 27 Y CB 0.754 39.015 38.460 -0.331 0.000 1.242 27 Y HN 0.729 nan 8.280 nan 0.000 0.540 28 T N 1.492 115.738 114.554 -0.513 0.000 2.824 28 T HA 0.721 5.071 4.350 -0.000 0.000 0.282 28 T C -0.963 173.360 174.700 -0.627 0.000 0.993 28 T CA -0.869 60.934 62.100 -0.494 0.000 0.967 28 T CB 0.962 69.707 68.868 -0.206 0.000 0.960 28 T HN 0.238 nan 8.240 nan 0.000 0.441 29 F N 0.339 120.315 119.950 0.044 0.000 2.577 29 F HA 0.677 5.204 4.527 -0.000 0.000 0.318 29 F C 1.757 177.556 175.800 -0.002 0.000 1.065 29 F CA -1.267 56.747 58.000 0.023 0.000 0.929 29 F CB 0.892 39.903 39.000 0.019 0.000 1.237 29 F HN 0.779 nan 8.300 nan 0.000 0.468 30 T N -1.556 113.107 114.554 0.181 0.000 3.098 30 T HA -0.050 4.299 4.350 -0.000 0.000 0.266 30 T C 1.407 176.124 174.700 0.029 0.000 1.145 30 T CA 1.678 63.821 62.100 0.070 0.000 1.092 30 T CB -0.552 68.354 68.868 0.063 0.000 0.908 30 T HN 0.510 nan 8.240 nan 0.000 0.526 31 S N 0.035 115.793 115.700 0.096 0.000 2.577 31 S HA 0.232 4.702 4.470 -0.000 0.000 0.219 31 S C -0.350 174.325 174.600 0.125 0.000 0.962 31 S CA -0.606 57.644 58.200 0.084 0.000 0.921 31 S CB 0.121 63.385 63.200 0.107 0.000 0.789 31 S HN 0.361 nan 8.310 nan 0.000 0.497 32 D N 1.752 122.204 120.400 0.086 0.000 2.302 32 D HA 0.374 5.014 4.640 -0.000 0.000 0.248 32 D C -0.942 175.357 176.300 -0.001 0.000 1.094 32 D CA 0.015 54.093 54.000 0.130 0.000 0.897 32 D CB 0.542 41.392 40.800 0.084 0.000 1.200 32 D HN 0.391 nan 8.370 nan 0.000 0.429 33 W N 1.701 123.035 121.300 0.056 0.000 2.606 33 W HA 0.425 5.087 4.660 0.002 0.000 0.332 33 W C -0.239 176.284 176.519 0.006 0.000 1.052 33 W CA -0.768 56.586 57.345 0.015 0.000 1.223 33 W CB 0.924 30.389 29.460 0.008 0.000 1.383 33 W HN 0.055 nan 8.180 nan 0.000 0.524 34 I N 3.905 124.537 120.570 0.104 0.000 2.336 34 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 34 I C 0.225 176.265 176.117 -0.128 0.000 0.991 34 I CA -0.998 60.280 61.300 -0.037 0.000 1.227 34 I CB 0.360 38.300 38.000 -0.100 0.000 1.366 34 I HN 0.435 nan 8.210 nan 0.000 0.466 35 H N 4.433 123.362 119.070 -0.235 0.000 2.533 35 H HA 0.338 4.894 4.556 -0.000 0.000 0.343 35 H C -1.285 173.745 175.328 -0.496 0.000 1.160 35 H CA -0.399 55.524 56.048 -0.209 0.000 1.218 35 H CB 1.976 31.580 29.762 -0.263 0.000 1.566 35 H HN 0.474 nan 8.280 nan 0.000 0.522 36 W N 1.248 122.473 121.300 -0.125 0.000 2.632 36 W HA 0.477 5.137 4.660 -0.001 0.000 0.328 36 W C -0.839 175.645 176.519 -0.059 0.000 1.044 36 W CA -0.497 56.806 57.345 -0.070 0.000 1.225 36 W CB 1.581 31.012 29.460 -0.049 0.000 1.396 36 W HN 0.141 nan 8.180 nan 0.000 0.499 37 V N 3.099 123.202 119.914 0.315 0.000 2.638 37 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 37 V C -0.481 175.825 176.094 0.353 0.000 1.052 37 V CA -1.582 60.916 62.300 0.329 0.000 0.885 37 V CB 1.745 33.821 31.823 0.421 0.000 0.999 37 V HN 0.437 nan 8.190 nan 0.000 0.424 38 K N 3.703 124.228 120.400 0.208 0.000 2.206 38 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 38 K C -0.856 175.750 176.600 0.011 0.000 0.967 38 K CA -0.559 55.696 56.287 -0.054 0.000 0.844 38 K CB 1.744 34.165 32.500 -0.132 0.000 1.099 38 K HN 0.778 nan 8.250 nan 0.000 0.441 39 Q N 4.399 124.162 119.800 -0.063 0.000 2.320 39 Q HA 0.254 4.594 4.340 -0.000 0.000 0.268 39 Q C -1.158 174.800 176.000 -0.069 0.000 1.023 39 Q CA -0.715 55.103 55.803 0.025 0.000 0.744 39 Q CB 1.271 30.108 28.738 0.164 0.000 1.246 39 Q HN 0.545 nan 8.270 nan 0.000 0.462 40 R N 3.940 124.409 120.500 -0.051 0.000 2.490 40 R HA 0.295 4.635 4.340 -0.000 0.000 0.280 40 R C -2.174 174.107 176.300 -0.032 0.000 1.077 40 R CA -1.677 54.363 56.100 -0.100 0.000 1.065 40 R CB 0.411 30.587 30.300 -0.206 0.000 1.003 40 R HN 0.496 nan 8.270 nan 0.000 0.470 41 P HA -0.105 nan 4.420 nan 0.000 0.261 41 P C 0.560 177.927 177.300 0.112 0.000 1.183 41 P CA 0.851 63.968 63.100 0.028 0.000 0.761 41 P CB 0.471 32.181 31.700 0.015 0.000 0.785 42 G N 1.266 110.150 108.800 0.140 0.000 2.184 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 42 G C 0.266 175.310 174.900 0.241 0.000 0.975 42 G CA 0.058 45.271 45.100 0.188 0.000 0.642 42 G HN 0.734 nan 8.290 nan 0.000 0.536 43 H N -0.391 118.692 119.070 0.022 0.000 2.858 43 H HA 0.581 5.137 4.556 0.000 0.000 0.318 43 H C 1.070 176.416 175.328 0.030 0.000 1.419 43 H CA -0.554 55.510 56.048 0.026 0.000 1.373 43 H CB 1.410 31.189 29.762 0.027 0.000 1.915 43 H HN 0.293 nan 8.280 nan 0.000 0.704 44 G N -0.013 108.877 108.800 0.150 0.000 2.543 44 G HA2 0.418 4.378 3.960 -0.000 0.000 0.290 44 G HA3 0.418 4.378 3.960 -0.000 0.000 0.290 44 G C -0.487 174.488 174.900 0.125 0.000 1.310 44 G CA -0.684 44.474 45.100 0.098 0.000 1.025 44 G HN 0.323 nan 8.290 nan 0.000 0.502 45 L N -0.150 121.146 121.223 0.122 0.000 2.350 45 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 45 L C 0.206 177.203 176.870 0.212 0.000 1.099 45 L CA -0.303 54.642 54.840 0.174 0.000 0.808 45 L CB 1.347 43.514 42.059 0.181 0.000 1.149 45 L HN 0.592 nan 8.230 nan 0.000 0.442 46 E N 2.332 122.676 120.200 0.241 0.000 2.260 46 E HA 0.149 4.499 4.350 -0.000 0.000 0.266 46 E C -1.645 175.154 176.600 0.331 0.000 0.887 46 E CA -0.773 55.783 56.400 0.260 0.000 0.777 46 E CB 1.333 31.146 29.700 0.188 0.000 1.205 46 E HN 0.505 nan 8.360 nan 0.000 0.414 47 W N 6.643 128.063 121.300 0.200 0.000 2.253 47 W HA 0.261 4.922 4.660 0.001 0.000 0.322 47 W C -0.158 176.496 176.519 0.225 0.000 1.342 47 W CA -0.057 57.422 57.345 0.223 0.000 1.218 47 W CB 0.566 30.161 29.460 0.224 0.000 1.205 47 W HN 0.679 nan 8.180 nan 0.000 0.551 48 I N 4.277 124.582 120.570 -0.441 0.000 2.899 48 I HA 0.405 4.575 4.170 -0.000 0.000 0.257 48 I C 1.363 176.994 176.117 -0.809 0.000 1.115 48 I CA 0.653 61.744 61.300 -0.347 0.000 1.451 48 I CB -0.256 37.724 38.000 -0.033 0.000 1.251 48 I HN 0.546 nan 8.210 nan 0.000 0.456 49 G N 0.736 108.782 108.800 -1.256 0.000 2.349 49 G HA2 0.443 4.402 3.960 -0.000 0.000 0.294 49 G HA3 0.443 4.402 3.960 -0.000 0.000 0.294 49 G C -1.930 172.647 174.900 -0.539 0.000 1.380 49 G CA -0.551 43.889 45.100 -1.100 0.000 0.811 49 G HN 0.193 nan 8.290 nan 0.000 0.519 50 E N -1.315 118.762 120.200 -0.207 0.000 2.408 50 E HA 0.775 5.125 4.350 -0.000 0.000 0.275 50 E C -1.613 175.028 176.600 0.069 0.000 0.935 50 E CA -1.042 55.323 56.400 -0.058 0.000 0.775 50 E CB 3.042 32.724 29.700 -0.029 0.000 1.277 50 E HN 0.701 nan 8.360 nan 0.000 0.455 51 I N 1.695 122.353 120.570 0.148 0.000 2.722 51 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 51 I C -1.519 174.527 176.117 -0.120 0.000 1.161 51 I CA -1.279 60.072 61.300 0.084 0.000 1.032 51 I CB 2.016 40.047 38.000 0.051 0.000 1.244 51 I HN 0.784 nan 8.210 nan 0.000 0.421 52 I N 9.424 129.670 120.570 -0.539 0.000 2.287 52 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 52 I C -1.926 173.980 176.117 -0.351 0.000 1.069 52 I CA -2.171 58.590 61.300 -0.897 0.000 1.237 52 I CB 1.262 38.291 38.000 -1.619 0.000 1.418 52 I HN 0.478 nan 8.210 nan 0.000 0.481 53 P HA -0.125 nan 4.420 nan 0.000 0.217 53 P C 0.998 178.258 177.300 -0.066 0.000 1.150 53 P CA 0.992 64.038 63.100 -0.090 0.000 0.832 53 P CB 0.054 31.716 31.700 -0.063 0.000 0.787 54 S N -3.117 112.535 115.700 -0.081 0.000 2.942 54 S HA 0.049 4.519 4.470 -0.000 0.000 0.244 54 S C 0.616 175.239 174.600 0.038 0.000 1.011 54 S CA -0.054 58.128 58.200 -0.030 0.000 1.102 54 S CB -1.324 61.863 63.200 -0.021 0.000 0.812 54 S HN 0.215 nan 8.310 nan 0.000 0.486 55 Y N -0.761 119.458 120.300 -0.135 0.000 2.841 55 Y HA 0.296 4.847 4.550 0.000 0.000 0.316 55 Y C 1.419 177.265 175.900 -0.089 0.000 0.914 55 Y CA 0.228 58.261 58.100 -0.111 0.000 1.052 55 Y CB 0.056 38.432 38.460 -0.139 0.000 1.439 55 Y HN 0.366 nan 8.280 nan 0.000 0.574 56 G N 1.871 110.689 108.800 0.031 0.000 2.220 56 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.269 56 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.269 56 G C 0.340 175.283 174.900 0.072 0.000 0.977 56 G CA 0.512 45.627 45.100 0.025 0.000 0.634 56 G HN 0.365 nan 8.290 nan 0.000 0.539 57 R N 1.067 121.641 120.500 0.125 0.000 2.401 57 R HA 0.641 4.981 4.340 -0.000 0.000 0.299 57 R C 0.228 176.585 176.300 0.095 0.000 1.064 57 R CA 0.822 57.004 56.100 0.137 0.000 1.000 57 R CB 0.357 30.761 30.300 0.173 0.000 0.973 57 R HN 0.979 nan 8.270 nan 0.000 0.438 58 A N 4.663 127.542 122.820 0.099 0.000 2.386 58 A HA 0.615 4.935 4.320 -0.000 0.000 0.311 58 A C -1.312 176.216 177.584 -0.093 0.000 1.068 58 A CA -0.955 51.074 52.037 -0.014 0.000 0.743 58 A CB 1.344 20.288 19.000 -0.094 0.000 1.258 58 A HN 0.825 nan 8.150 nan 0.000 0.429 59 N N 0.287 118.855 118.700 -0.221 0.000 2.238 59 N HA 0.583 5.323 4.740 -0.000 0.000 0.302 59 N C -1.854 173.431 175.510 -0.375 0.000 1.072 59 N CA -0.049 52.932 53.050 -0.116 0.000 0.792 59 N CB 1.723 40.301 38.487 0.152 0.000 1.425 59 N HN 0.591 nan 8.380 nan 0.000 0.478 60 Y N -0.282 120.115 120.300 0.161 0.000 2.485 60 Y HA 0.262 4.811 4.550 -0.001 0.000 0.345 60 Y C 0.659 176.674 175.900 0.191 0.000 0.998 60 Y CA -1.091 57.034 58.100 0.041 0.000 1.059 60 Y CB 1.157 39.627 38.460 0.017 0.000 1.234 60 Y HN 0.412 nan 8.280 nan 0.000 0.461 61 N N 2.857 121.717 118.700 0.266 0.000 2.412 61 N HA -0.087 4.653 4.740 -0.000 0.000 0.279 61 N C 0.628 176.304 175.510 0.277 0.000 1.287 61 N CA 0.277 53.576 53.050 0.415 0.000 0.948 61 N CB 0.358 39.053 38.487 0.345 0.000 1.255 61 N HN 0.889 nan 8.380 nan 0.000 0.485 62 E N 2.142 122.497 120.200 0.259 0.000 2.511 62 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 62 E C 1.022 177.703 176.600 0.136 0.000 1.066 62 E CA 0.500 57.005 56.400 0.174 0.000 0.871 62 E CB 0.091 29.885 29.700 0.155 0.000 0.863 62 E HN 0.504 nan 8.360 nan 0.000 0.520 63 K N 1.407 121.899 120.400 0.153 0.000 2.379 63 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 63 K C 0.693 177.359 176.600 0.110 0.000 1.031 63 K CA 0.058 56.419 56.287 0.123 0.000 1.037 63 K CB 0.105 32.685 32.500 0.133 0.000 0.824 63 K HN 0.353 nan 8.250 nan 0.000 0.516 64 I N -2.193 118.447 120.570 0.117 0.000 3.023 64 I HA 0.321 4.491 4.170 -0.000 0.000 0.312 64 I C -0.596 175.563 176.117 0.070 0.000 1.056 64 I CA -1.338 60.019 61.300 0.095 0.000 1.033 64 I CB 1.500 39.566 38.000 0.109 0.000 1.233 64 I HN -0.161 nan 8.210 nan 0.000 0.462 65 Q N 2.784 122.616 119.800 0.053 0.000 2.274 65 Q HA 0.042 4.381 4.340 -0.000 0.000 0.280 65 Q C -0.303 175.704 176.000 0.012 0.000 1.047 65 Q CA 0.061 55.881 55.803 0.028 0.000 0.907 65 Q CB 0.665 29.417 28.738 0.025 0.000 1.171 65 Q HN 0.532 nan 8.270 nan 0.000 0.381 66 K N 4.502 124.891 120.400 -0.019 0.000 2.228 66 K HA 0.014 4.334 4.320 -0.000 0.000 0.284 66 K C 0.112 176.657 176.600 -0.092 0.000 1.088 66 K CA -0.057 56.186 56.287 -0.073 0.000 0.941 66 K CB 0.375 32.793 32.500 -0.137 0.000 1.158 66 K HN 0.476 nan 8.250 nan 0.000 0.438 67 K N 1.292 121.650 120.400 -0.070 0.000 2.352 67 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 67 K C 0.343 176.868 176.600 -0.124 0.000 1.038 67 K CA 0.114 56.354 56.287 -0.078 0.000 1.023 67 K CB 0.897 33.375 32.500 -0.036 0.000 0.840 67 K HN 0.509 nan 8.250 nan 0.000 0.519 68 A N 1.018 123.755 122.820 -0.139 0.000 2.306 68 A HA 0.629 4.949 4.320 -0.000 0.000 0.330 68 A C -0.541 176.933 177.584 -0.184 0.000 1.146 68 A CA -0.224 51.728 52.037 -0.142 0.000 0.827 68 A CB 1.041 20.002 19.000 -0.065 0.000 1.178 68 A HN 0.020 nan 8.150 nan 0.000 0.490 69 T N 1.927 116.421 114.554 -0.099 0.000 2.928 69 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 69 T C -0.802 173.933 174.700 0.058 0.000 1.000 69 T CA -0.206 61.888 62.100 -0.010 0.000 0.989 69 T CB 0.682 69.504 68.868 -0.076 0.000 1.005 69 T HN 0.485 nan 8.240 nan 0.000 0.442 70 L N 3.521 124.870 121.223 0.210 0.000 2.317 70 L HA 0.821 5.161 4.340 -0.000 0.000 0.281 70 L C 0.415 177.353 176.870 0.113 0.000 1.024 70 L CA -0.824 54.071 54.840 0.091 0.000 0.810 70 L CB 1.840 43.933 42.059 0.058 0.000 1.240 70 L HN 0.763 nan 8.230 nan 0.000 0.427 71 T N -0.572 114.062 114.554 0.134 0.000 2.841 71 T HA 0.890 5.239 4.350 -0.000 0.000 0.296 71 T C -0.839 174.011 174.700 0.250 0.000 1.166 71 T CA -0.890 61.303 62.100 0.154 0.000 1.007 71 T CB 2.356 71.283 68.868 0.099 0.000 1.253 71 T HN 0.746 nan 8.240 nan 0.000 0.511 72 A N 0.459 123.409 122.820 0.217 0.000 2.549 72 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 72 A C -1.657 176.058 177.584 0.219 0.000 1.061 72 A CA -0.714 51.460 52.037 0.229 0.000 0.690 72 A CB 1.802 20.861 19.000 0.097 0.000 1.287 72 A HN 0.854 nan 8.150 nan 0.000 0.402 73 D N 1.606 122.161 120.400 0.259 0.000 2.392 73 D HA 0.480 5.120 4.640 -0.000 0.000 0.228 73 D C 1.050 177.400 176.300 0.084 0.000 1.074 73 D CA 0.252 54.361 54.000 0.182 0.000 0.838 73 D CB 1.656 42.624 40.800 0.279 0.000 1.067 73 D HN 0.642 nan 8.370 nan 0.000 0.511 74 K N 1.681 122.108 120.400 0.044 0.000 2.288 74 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 74 K C 1.824 178.430 176.600 0.009 0.000 1.048 74 K CA 1.616 57.911 56.287 0.013 0.000 0.956 74 K CB -0.574 31.925 32.500 -0.001 0.000 0.746 74 K HN 0.548 nan 8.250 nan 0.000 0.461 75 S N 0.688 116.400 115.700 0.019 0.000 2.406 75 S HA -0.105 4.364 4.470 -0.000 0.000 0.224 75 S C 2.195 176.803 174.600 0.013 0.000 1.030 75 S CA 1.214 59.422 58.200 0.013 0.000 0.958 75 S CB -0.137 63.071 63.200 0.013 0.000 0.811 75 S HN 0.711 nan 8.310 nan 0.000 0.489 76 S N 1.667 117.385 115.700 0.030 0.000 2.575 76 S HA 0.195 4.664 4.470 -0.000 0.000 0.215 76 S C 0.755 175.354 174.600 -0.002 0.000 0.966 76 S CA 0.192 58.406 58.200 0.023 0.000 0.911 76 S CB -0.788 62.445 63.200 0.055 0.000 0.780 76 S HN 1.144 nan 8.310 nan 0.000 0.514 77 S N 0.216 115.912 115.700 -0.007 0.000 3.378 77 S HA -0.164 4.306 4.470 -0.000 0.000 0.365 77 S C -0.007 174.550 174.600 -0.072 0.000 0.951 77 S CA 0.737 58.916 58.200 -0.034 0.000 1.274 77 S CB -2.809 60.363 63.200 -0.047 0.000 0.915 77 S HN 0.599 nan 8.310 nan 0.000 0.513 78 T N 1.614 116.113 114.554 -0.091 0.000 2.823 78 T HA 0.764 5.114 4.350 -0.000 0.000 0.279 78 T C 0.228 174.720 174.700 -0.347 0.000 0.998 78 T CA 0.004 61.937 62.100 -0.278 0.000 0.994 78 T CB 1.819 70.438 68.868 -0.416 0.000 0.960 78 T HN 0.991 nan 8.240 nan 0.000 0.448 79 A N 2.741 125.364 122.820 -0.328 0.000 2.312 79 A HA 0.845 5.165 4.320 -0.000 0.000 0.326 79 A C -1.053 176.403 177.584 -0.213 0.000 1.172 79 A CA -0.603 51.377 52.037 -0.094 0.000 0.821 79 A CB 0.295 19.377 19.000 0.136 0.000 1.166 79 A HN 0.734 nan 8.150 nan 0.000 0.493 80 F N 0.939 120.990 119.950 0.169 0.000 2.520 80 F HA 0.601 5.128 4.527 -0.000 0.000 0.322 80 F C 0.142 175.782 175.800 -0.266 0.000 1.103 80 F CA -0.450 57.541 58.000 -0.015 0.000 0.926 80 F CB 2.355 41.329 39.000 -0.043 0.000 1.154 80 F HN 0.534 nan 8.300 nan 0.000 0.453 81 M N 3.693 123.018 119.600 -0.458 0.000 2.078 81 M HA 0.374 4.854 4.480 -0.000 0.000 0.320 81 M C -1.098 174.966 176.300 -0.393 0.000 0.969 81 M CA -0.834 54.058 55.300 -0.680 0.000 0.929 81 M CB 1.238 32.955 32.600 -1.470 0.000 1.504 81 M HN 0.683 nan 8.290 nan 0.000 0.419 82 Q N 5.178 124.835 119.800 -0.238 0.000 2.361 82 Q HA 0.446 4.786 4.340 -0.000 0.000 0.250 82 Q C -1.927 173.943 176.000 -0.215 0.000 1.023 82 Q CA 0.053 55.742 55.803 -0.189 0.000 0.915 82 Q CB 0.477 29.136 28.738 -0.131 0.000 1.238 82 Q HN 0.824 nan 8.270 nan 0.000 0.451 83 L N 3.311 124.390 121.223 -0.240 0.000 2.289 83 L HA 0.608 4.948 4.340 -0.000 0.000 0.285 83 L C -0.139 176.642 176.870 -0.149 0.000 1.049 83 L CA -0.614 54.093 54.840 -0.221 0.000 0.804 83 L CB 1.505 43.381 42.059 -0.305 0.000 1.195 83 L HN 0.786 nan 8.230 nan 0.000 0.428 84 S N 0.098 115.728 115.700 -0.117 0.000 2.549 84 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 84 S C -0.145 174.418 174.600 -0.062 0.000 1.109 84 S CA -0.593 57.555 58.200 -0.086 0.000 0.905 84 S CB 1.892 65.042 63.200 -0.085 0.000 1.081 84 S HN 0.595 nan 8.310 nan 0.000 0.477 85 S N 0.828 116.500 115.700 -0.047 0.000 3.711 85 S HA -0.123 4.347 4.470 -0.000 0.000 0.374 85 S C 0.045 174.633 174.600 -0.020 0.000 0.969 85 S CA 0.393 58.575 58.200 -0.030 0.000 1.198 85 S CB -2.126 61.056 63.200 -0.030 0.000 0.903 85 S HN 0.736 nan 8.310 nan 0.000 0.493 86 L N 1.499 122.711 121.223 -0.017 0.000 2.380 86 L HA 0.472 4.812 4.340 -0.000 0.000 0.273 86 L C 1.296 178.174 176.870 0.013 0.000 1.138 86 L CA -0.031 54.808 54.840 -0.001 0.000 0.832 86 L CB 0.753 42.810 42.059 -0.003 0.000 1.124 86 L HN 0.545 nan 8.230 nan 0.000 0.454 87 T N -2.114 112.454 114.554 0.023 0.000 2.844 87 T HA 0.215 4.565 4.350 -0.000 0.000 0.274 87 T C 1.087 175.812 174.700 0.041 0.000 0.991 87 T CA -0.008 62.109 62.100 0.028 0.000 0.983 87 T CB 1.392 70.273 68.868 0.023 0.000 1.310 87 T HN 0.597 nan 8.240 nan 0.000 0.596 88 S N -0.960 114.764 115.700 0.041 0.000 2.489 88 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 88 S C 1.535 176.159 174.600 0.040 0.000 0.995 88 S CA 0.473 58.702 58.200 0.048 0.000 0.934 88 S CB -0.718 62.511 63.200 0.048 0.000 0.771 88 S HN 0.756 nan 8.310 nan 0.000 0.522 89 E N 1.339 121.559 120.200 0.033 0.000 2.265 89 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 89 E C 0.668 177.293 176.600 0.042 0.000 0.996 89 E CA 1.077 57.492 56.400 0.025 0.000 0.832 89 E CB -0.099 29.616 29.700 0.026 0.000 0.756 89 E HN 0.639 nan 8.360 nan 0.000 0.491 90 D N 0.305 120.747 120.400 0.071 0.000 2.340 90 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 90 D C -0.126 176.279 176.300 0.174 0.000 1.039 90 D CA 0.237 54.319 54.000 0.135 0.000 0.866 90 D CB 0.403 41.275 40.800 0.119 0.000 0.913 90 D HN -0.098 nan 8.370 nan 0.000 0.523 91 S N 0.664 116.421 115.700 0.096 0.000 2.499 91 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 91 S C 0.232 174.839 174.600 0.011 0.000 1.257 91 S CA -0.428 57.822 58.200 0.084 0.000 1.050 91 S CB 1.509 64.748 63.200 0.064 0.000 0.937 91 S HN 0.357 nan 8.310 nan 0.000 0.490 92 A N 2.732 125.546 122.820 -0.010 0.000 2.489 92 A HA 0.519 4.839 4.320 -0.000 0.000 0.293 92 A C -1.330 176.140 177.584 -0.190 0.000 1.004 92 A CA -0.765 51.166 52.037 -0.177 0.000 0.626 92 A CB 0.386 19.148 19.000 -0.398 0.000 1.345 92 A HN 0.520 nan 8.150 nan 0.000 0.447 93 V N 1.261 121.028 119.914 -0.246 0.000 2.432 93 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 93 V C -0.984 174.863 176.094 -0.412 0.000 1.046 93 V CA 0.281 62.411 62.300 -0.283 0.000 0.945 93 V CB 0.152 31.765 31.823 -0.351 0.000 0.992 93 V HN 0.625 nan 8.190 nan 0.000 0.471 94 Y N 4.712 124.929 120.300 -0.139 0.000 2.342 94 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 94 Y C -0.128 175.778 175.900 0.010 0.000 0.965 94 Y CA -0.511 57.610 58.100 0.036 0.000 1.159 94 Y CB 0.822 39.371 38.460 0.147 0.000 1.157 94 Y HN 0.528 nan 8.280 nan 0.000 0.486 95 Y N 2.152 122.645 120.300 0.322 0.000 2.320 95 Y HA 0.466 5.016 4.550 -0.000 0.000 0.324 95 Y C 0.599 176.486 175.900 -0.021 0.000 1.190 95 Y CA -1.198 57.030 58.100 0.213 0.000 1.215 95 Y CB 0.963 39.628 38.460 0.341 0.000 1.221 95 Y HN 0.680 nan 8.280 nan 0.000 0.486 96 c N 0.806 119.272 118.600 -0.224 0.000 2.397 96 c HA 1.016 5.586 4.570 -0.000 0.000 0.343 96 c C -0.153 173.624 174.090 -0.522 0.000 1.188 96 c CA -0.700 55.119 56.329 -0.850 0.000 1.992 96 c CB 0.311 41.909 42.510 -1.521 0.000 2.358 96 c HN 1.026 nan 8.230 nan 0.000 0.518 97 A N 2.649 125.047 122.820 -0.703 0.000 2.556 97 A HA 0.878 5.197 4.320 -0.000 0.000 0.294 97 A C -0.881 176.425 177.584 -0.464 0.000 1.091 97 A CA -0.708 50.857 52.037 -0.786 0.000 0.704 97 A CB 1.345 19.333 19.000 -1.687 0.000 1.300 97 A HN 1.096 nan 8.150 nan 0.000 0.406 98 R N 1.234 121.562 120.500 -0.286 0.000 2.393 98 R HA 0.503 4.843 4.340 -0.000 0.000 0.310 98 R C -1.106 175.236 176.300 0.070 0.000 0.968 98 R CA -0.219 55.847 56.100 -0.057 0.000 0.867 98 R CB 1.189 31.465 30.300 -0.040 0.000 1.124 98 R HN 0.807 nan 8.270 nan 0.000 0.450 99 E N 4.190 124.518 120.200 0.212 0.000 2.199 99 E HA 0.209 4.559 4.350 -0.000 0.000 0.265 99 E C -0.404 176.294 176.600 0.163 0.000 0.882 99 E CA -0.683 55.818 56.400 0.169 0.000 0.759 99 E CB 1.135 30.994 29.700 0.264 0.000 1.148 99 E HN 0.554 nan 8.360 nan 0.000 0.412 100 R N 2.320 122.829 120.500 0.016 0.000 2.823 100 R HA 0.119 4.459 4.340 -0.000 0.000 0.250 100 R C 0.822 177.159 176.300 0.061 0.000 1.332 100 R CA 0.565 56.715 56.100 0.085 0.000 1.259 100 R CB -0.395 29.937 30.300 0.052 0.000 1.225 100 R HN 0.823 nan 8.270 nan 0.000 0.545 101 G N 2.535 111.402 108.800 0.112 0.000 2.225 101 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.267 101 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.267 101 G C 0.079 174.918 174.900 -0.102 0.000 1.024 101 G CA 0.817 45.948 45.100 0.052 0.000 0.784 101 G HN 0.536 nan 8.290 nan 0.000 0.507 102 D N -2.103 118.159 120.400 -0.231 0.000 2.513 102 D HA 0.413 5.053 4.640 -0.000 0.000 0.222 102 D C 1.608 177.695 176.300 -0.356 0.000 1.210 102 D CA 0.425 54.263 54.000 -0.270 0.000 0.825 102 D CB -0.302 40.347 40.800 -0.251 0.000 1.037 102 D HN 1.408 nan 8.370 nan 0.000 0.506 103 G N 0.060 108.614 108.800 -0.410 0.000 2.213 103 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 103 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 103 G C -0.062 174.558 174.900 -0.466 0.000 0.992 103 G CA 0.203 45.081 45.100 -0.371 0.000 0.632 103 G HN 0.532 nan 8.290 nan 0.000 0.511 104 Y N -1.079 118.989 120.300 -0.386 0.000 2.562 104 Y HA 0.787 5.336 4.550 -0.001 0.000 0.343 104 Y C -0.259 175.395 175.900 -0.409 0.000 1.025 104 Y CA -3.185 54.625 58.100 -0.485 0.000 1.082 104 Y CB 0.905 39.226 38.460 -0.231 0.000 1.264 104 Y HN -0.000 nan 8.280 nan 0.000 0.478 105 F N 1.709 121.695 119.950 0.061 0.000 2.334 105 F HA 0.564 5.091 4.527 -0.000 0.000 0.365 105 F C 1.145 176.990 175.800 0.076 0.000 1.124 105 F CA -0.575 57.332 58.000 -0.155 0.000 1.166 105 F CB 1.178 39.844 39.000 -0.557 0.000 1.355 105 F HN 0.897 nan 8.300 nan 0.000 0.532 106 A N 2.789 125.777 122.820 0.280 0.000 1.873 106 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 106 A C 0.831 178.554 177.584 0.233 0.000 1.186 106 A CA 1.505 53.721 52.037 0.299 0.000 0.616 106 A CB -0.272 18.897 19.000 0.282 0.000 0.823 106 A HN 0.515 nan 8.150 nan 0.000 0.442 107 V N -5.938 114.041 119.914 0.109 0.000 2.823 107 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 107 V C -1.359 174.709 176.094 -0.042 0.000 1.072 107 V CA -1.379 60.995 62.300 0.125 0.000 0.937 107 V CB 1.269 33.143 31.823 0.086 0.000 1.013 107 V HN 0.392 nan 8.190 nan 0.000 0.430 108 W N 1.370 122.663 121.300 -0.011 0.000 2.781 108 W HA 0.831 5.490 4.660 -0.002 0.000 0.345 108 W C 0.670 177.178 176.519 -0.019 0.000 1.085 108 W CA -0.179 57.136 57.345 -0.050 0.000 1.198 108 W CB 2.096 31.499 29.460 -0.094 0.000 1.423 108 W HN 1.041 nan 8.180 nan 0.000 0.532 109 G N 0.237 109.168 108.800 0.218 0.000 2.616 109 G HA2 0.433 4.393 3.960 -0.000 0.000 0.268 109 G HA3 0.433 4.393 3.960 -0.000 0.000 0.268 109 G C 0.583 175.659 174.900 0.294 0.000 1.213 109 G CA -0.061 45.142 45.100 0.171 0.000 0.926 109 G HN 0.721 nan 8.290 nan 0.000 0.523 110 A N -1.157 121.777 122.820 0.190 0.000 2.123 110 A HA 0.543 4.863 4.320 -0.000 0.000 0.214 110 A C 1.431 179.115 177.584 0.166 0.000 1.152 110 A CA 1.414 53.565 52.037 0.189 0.000 0.728 110 A CB -0.778 18.276 19.000 0.089 0.000 0.814 110 A HN 2.541 nan 8.150 nan 0.000 0.464 111 G N -2.111 106.734 108.800 0.076 0.000 2.697 111 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 111 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 111 G C -0.501 174.340 174.900 -0.098 0.000 1.179 111 G CA -0.399 44.568 45.100 -0.222 0.000 0.765 111 G HN 0.569 nan 8.290 nan 0.000 0.649 112 T N 2.109 116.636 114.554 -0.045 0.000 2.772 112 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 112 T C 0.517 175.223 174.700 0.011 0.000 0.994 112 T CA -0.044 62.065 62.100 0.015 0.000 0.951 112 T CB 1.245 70.168 68.868 0.091 0.000 0.933 112 T HN 0.777 nan 8.240 nan 0.000 0.447 113 T N 3.589 118.124 114.554 -0.030 0.000 2.738 113 T HA 0.295 4.645 4.350 -0.000 0.000 0.293 113 T C 0.326 175.035 174.700 0.016 0.000 0.913 113 T CA -0.418 61.665 62.100 -0.028 0.000 1.103 113 T CB 0.135 68.960 68.868 -0.071 0.000 0.880 113 T HN 0.303 nan 8.240 nan 0.000 0.526 114 V N 4.919 124.889 119.914 0.093 0.000 2.370 114 V HA 0.363 4.483 4.120 -0.000 0.000 0.279 114 V C 0.490 176.628 176.094 0.074 0.000 1.029 114 V CA -0.609 61.750 62.300 0.099 0.000 0.870 114 V CB 1.429 33.359 31.823 0.179 0.000 0.984 114 V HN 0.916 nan 8.190 nan 0.000 0.451 115 T N 4.591 119.167 114.554 0.037 0.000 2.779 115 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 115 T C -0.334 174.420 174.700 0.089 0.000 0.987 115 T CA -0.418 61.711 62.100 0.047 0.000 0.966 115 T CB 1.642 70.493 68.868 -0.030 0.000 0.933 115 T HN 0.301 nan 8.240 nan 0.000 0.442 116 V N 4.043 124.021 119.914 0.107 0.000 2.311 116 V HA 0.740 4.860 4.120 -0.000 0.000 0.275 116 V C 0.018 176.192 176.094 0.132 0.000 1.022 116 V CA -0.391 61.970 62.300 0.103 0.000 0.830 116 V CB 0.574 32.442 31.823 0.075 0.000 1.012 116 V HN 1.091 nan 8.190 nan 0.000 0.452 117 S N 2.541 118.334 115.700 0.154 0.000 2.567 117 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 117 S C 0.584 175.247 174.600 0.106 0.000 1.152 117 S CA 0.055 58.345 58.200 0.150 0.000 0.835 117 S CB 1.763 65.120 63.200 0.260 0.000 1.115 117 S HN 0.685 nan 8.310 nan 0.000 0.459 118 S N 1.413 117.137 115.700 0.040 0.000 2.470 118 S HA 0.395 4.865 4.470 -0.000 0.000 0.225 118 S C 1.271 175.854 174.600 -0.029 0.000 1.006 118 S CA 0.281 58.486 58.200 0.008 0.000 0.934 118 S CB -0.872 62.322 63.200 -0.010 0.000 0.778 118 S HN 1.466 nan 8.310 nan 0.000 0.517 119 A N 1.992 124.746 122.820 -0.110 0.000 2.504 119 A HA 0.495 4.815 4.320 -0.000 0.000 0.242 119 A C 0.434 177.932 177.584 -0.144 0.000 1.100 119 A CA 0.437 52.308 52.037 -0.277 0.000 0.786 119 A CB -0.333 18.236 19.000 -0.719 0.000 1.050 119 A HN 0.807 nan 8.150 nan 0.000 0.512 120 K N 0.182 120.488 120.400 -0.155 0.000 2.259 120 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 120 K C -0.051 176.669 176.600 0.201 0.000 0.942 120 K CA -0.157 56.159 56.287 0.047 0.000 0.816 120 K CB 0.706 33.213 32.500 0.012 0.000 1.155 120 K HN 0.859 nan 8.250 nan 0.000 0.428 121 T N 2.799 117.503 114.554 0.250 0.000 2.867 121 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 121 T C -0.125 174.721 174.700 0.243 0.000 0.989 121 T CA 0.471 62.752 62.100 0.300 0.000 1.159 121 T CB -0.107 68.887 68.868 0.211 0.000 0.928 121 T HN 0.587 nan 8.240 nan 0.000 0.538 122 T N 6.501 121.234 114.554 0.298 0.000 2.890 122 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 122 T C -2.569 172.221 174.700 0.150 0.000 0.993 122 T CA -1.337 60.878 62.100 0.191 0.000 0.979 122 T CB 1.801 70.762 68.868 0.155 0.000 0.967 122 T HN 0.302 nan 8.240 nan 0.000 0.441 123 P HA 0.251 nan 4.420 nan 0.000 0.270 123 P C -2.703 174.560 177.300 -0.061 0.000 1.223 123 P CA -1.402 61.706 63.100 0.014 0.000 0.785 123 P CB -0.273 31.461 31.700 0.058 0.000 0.923 124 P HA 0.154 nan 4.420 nan 0.000 0.281 124 P C -0.599 176.636 177.300 -0.109 0.000 1.249 124 P CA -0.295 62.764 63.100 -0.069 0.000 0.810 124 P CB 0.635 32.252 31.700 -0.139 0.000 1.008 125 S N 0.642 116.253 115.700 -0.148 0.000 2.452 125 S HA 0.311 4.781 4.470 -0.000 0.000 0.284 125 S C 0.079 174.335 174.600 -0.574 0.000 1.171 125 S CA -0.555 57.421 58.200 -0.373 0.000 1.064 125 S CB 0.308 63.256 63.200 -0.420 0.000 0.967 125 S HN 0.184 nan 8.310 nan 0.000 0.484 126 V N 5.157 124.764 119.914 -0.513 0.000 2.350 126 V HA 0.398 4.518 4.120 -0.000 0.000 0.276 126 V C -1.150 174.719 176.094 -0.375 0.000 1.028 126 V CA -0.618 61.455 62.300 -0.378 0.000 0.860 126 V CB 0.010 31.713 31.823 -0.200 0.000 0.990 126 V HN 0.741 nan 8.190 nan 0.000 0.453 127 Y N 6.147 126.468 120.300 0.034 0.000 2.429 127 Y HA 0.602 5.152 4.550 -0.000 0.000 0.342 127 Y C -2.143 173.793 175.900 0.059 0.000 1.004 127 Y CA -3.342 54.784 58.100 0.044 0.000 1.075 127 Y CB 1.605 40.093 38.460 0.046 0.000 1.214 127 Y HN 0.416 nan 8.280 nan 0.000 0.455 128 P HA 0.280 nan 4.420 nan 0.000 0.274 128 P C -0.921 176.481 177.300 0.170 0.000 1.237 128 P CA -0.255 62.954 63.100 0.181 0.000 0.793 128 P CB 1.401 33.202 31.700 0.169 0.000 0.977 129 L N 0.805 122.121 121.223 0.156 0.000 2.462 129 L HA 0.553 4.893 4.340 -0.000 0.000 0.255 129 L C 0.189 177.099 176.870 0.066 0.000 1.076 129 L CA -0.645 54.262 54.840 0.112 0.000 0.920 129 L CB 1.173 43.300 42.059 0.113 0.000 1.214 129 L HN 0.348 nan 8.230 nan 0.000 0.472 130 A N 3.050 125.922 122.820 0.086 0.000 2.294 130 A HA 0.950 5.270 4.320 -0.000 0.000 0.330 130 A C -2.393 175.238 177.584 0.080 0.000 1.133 130 A CA -1.351 50.736 52.037 0.084 0.000 0.836 130 A CB 0.425 19.570 19.000 0.242 0.000 1.190 130 A HN 0.370 nan 8.150 nan 0.000 0.492 131 P HA 0.347 nan 4.420 nan 0.000 0.272 131 P C 0.479 177.834 177.300 0.092 0.000 1.230 131 P CA 0.066 63.210 63.100 0.073 0.000 0.788 131 P CB 0.461 32.210 31.700 0.082 0.000 0.949 132 G N 0.071 108.909 108.800 0.064 0.000 2.634 132 G HA2 0.158 4.118 3.960 -0.000 0.000 0.255 132 G HA3 0.158 4.118 3.960 -0.000 0.000 0.255 132 G C 0.901 175.837 174.900 0.060 0.000 1.205 132 G CA -0.433 44.700 45.100 0.056 0.000 0.884 132 G HN 0.416 nan 8.290 nan 0.000 0.549 133 S N 0.378 116.107 115.700 0.049 0.000 2.442 133 S HA -0.094 4.376 4.470 -0.000 0.000 0.236 133 S C 2.461 177.083 174.600 0.037 0.000 1.007 133 S CA 1.091 59.317 58.200 0.044 0.000 0.965 133 S CB -0.059 63.160 63.200 0.032 0.000 0.773 133 S HN 0.801 nan 8.310 nan 0.000 0.504 134 A N 1.150 123.989 122.820 0.033 0.000 2.072 134 A HA 0.573 4.893 4.320 -0.000 0.000 0.216 134 A C 1.209 178.810 177.584 0.029 0.000 1.156 134 A CA 0.412 52.465 52.037 0.027 0.000 0.701 134 A CB -0.431 18.581 19.000 0.021 0.000 0.816 134 A HN 0.461 nan 8.150 nan 0.000 0.458 135 A N 0.125 122.967 122.820 0.036 0.000 2.491 135 A HA 0.512 4.832 4.320 -0.000 0.000 0.261 135 A C 0.622 178.230 177.584 0.039 0.000 1.101 135 A CA 0.531 52.590 52.037 0.036 0.000 0.772 135 A CB -0.558 18.465 19.000 0.040 0.000 1.043 135 A HN 0.915 nan 8.150 nan 0.000 0.501 136 Q N 1.041 120.859 119.800 0.031 0.000 2.316 136 Q HA 0.702 5.042 4.340 -0.000 0.000 0.215 136 Q C 0.273 176.293 176.000 0.032 0.000 1.020 136 Q CA 0.274 56.095 55.803 0.030 0.000 0.970 136 Q CB 0.664 29.415 28.738 0.022 0.000 1.187 136 Q HN 1.252 nan 8.270 nan 0.000 0.546 137 T N -0.869 113.704 114.554 0.032 0.000 2.821 137 T HA 0.505 4.855 4.350 -0.000 0.000 0.306 137 T C -0.656 174.059 174.700 0.025 0.000 1.313 137 T CA -0.025 62.093 62.100 0.032 0.000 1.012 137 T CB 1.145 70.042 68.868 0.048 0.000 1.298 137 T HN 0.996 nan 8.240 nan 0.000 0.502 138 N N 0.463 119.175 118.700 0.021 0.000 2.929 138 N HA 0.193 4.933 4.740 -0.000 0.000 0.301 138 N C 1.407 176.928 175.510 0.018 0.000 1.344 138 N CA 0.437 53.496 53.050 0.016 0.000 0.726 138 N CB -0.604 37.890 38.487 0.011 0.000 1.192 138 N HN 0.549 nan 8.380 nan 0.000 0.444 139 S N -1.525 114.183 115.700 0.013 0.000 2.593 139 S HA 0.286 4.756 4.470 -0.000 0.000 0.217 139 S C 0.471 175.077 174.600 0.011 0.000 0.966 139 S CA -0.103 58.105 58.200 0.013 0.000 0.914 139 S CB -0.362 62.842 63.200 0.008 0.000 0.776 139 S HN 0.482 nan 8.310 nan 0.000 0.523 140 M N 0.995 120.599 119.600 0.007 0.000 2.484 140 M HA 0.602 5.082 4.480 -0.000 0.000 0.289 140 M C -1.708 174.585 176.300 -0.012 0.000 1.206 140 M CA -0.523 54.772 55.300 -0.008 0.000 0.892 140 M CB 2.555 35.141 32.600 -0.023 0.000 1.712 140 M HN 0.003 nan 8.290 nan 0.000 0.462 141 V N 2.528 122.419 119.914 -0.039 0.000 2.656 141 V HA 0.751 4.871 4.120 -0.000 0.000 0.307 141 V C -1.043 174.949 176.094 -0.170 0.000 1.051 141 V CA -0.143 62.114 62.300 -0.072 0.000 0.893 141 V CB 2.311 34.122 31.823 -0.019 0.000 0.999 141 V HN 0.884 nan 8.190 nan 0.000 0.426 142 T N 8.303 122.758 114.554 -0.166 0.000 2.767 142 T HA 0.666 5.016 4.350 -0.000 0.000 0.284 142 T C -0.350 174.187 174.700 -0.272 0.000 0.973 142 T CA -0.090 61.889 62.100 -0.201 0.000 0.996 142 T CB 0.794 69.600 68.868 -0.103 0.000 0.927 142 T HN 0.539 nan 8.240 nan 0.000 0.456 143 L N 1.665 122.669 121.223 -0.366 0.000 2.257 143 L HA 0.984 5.324 4.340 -0.000 0.000 0.257 143 L C 0.601 177.329 176.870 -0.238 0.000 1.033 143 L CA -1.011 53.610 54.840 -0.365 0.000 0.835 143 L CB 2.207 43.922 42.059 -0.573 0.000 1.398 143 L HN 0.814 nan 8.230 nan 0.000 0.429 144 G N -0.943 107.850 108.800 -0.012 0.000 2.548 144 G HA2 0.589 4.549 3.960 -0.000 0.000 0.301 144 G HA3 0.589 4.549 3.960 -0.000 0.000 0.301 144 G C -1.819 173.345 174.900 0.441 0.000 1.349 144 G CA -0.231 45.015 45.100 0.243 0.000 0.792 144 G HN 0.957 nan 8.290 nan 0.000 0.481 145 c N -1.474 117.382 118.600 0.426 0.000 3.173 145 c HA 0.841 5.411 4.570 -0.000 0.000 0.310 145 c C -1.100 173.101 174.090 0.185 0.000 1.306 145 c CA -1.082 55.388 56.329 0.234 0.000 1.426 145 c CB 0.826 43.390 42.510 0.091 0.000 1.800 145 c HN 1.100 nan 8.230 nan 0.000 0.470 146 L N 2.829 124.146 121.223 0.156 0.000 2.301 146 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 146 L C -0.507 176.418 176.870 0.091 0.000 1.022 146 L CA -0.169 54.770 54.840 0.165 0.000 0.854 146 L CB 1.098 43.300 42.059 0.239 0.000 1.226 146 L HN 0.727 nan 8.230 nan 0.000 0.429 147 V N 5.341 125.314 119.914 0.099 0.000 2.353 147 V HA 0.405 4.525 4.120 -0.000 0.000 0.264 147 V C 0.172 176.380 176.094 0.190 0.000 1.049 147 V CA -0.442 61.906 62.300 0.079 0.000 0.896 147 V CB 0.648 32.505 31.823 0.057 0.000 1.025 147 V HN 0.725 nan 8.190 nan 0.000 0.475 148 K N 3.346 123.816 120.400 0.117 0.000 2.371 148 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 148 K C 0.596 177.258 176.600 0.104 0.000 0.934 148 K CA -0.049 56.315 56.287 0.128 0.000 0.798 148 K CB 1.836 34.431 32.500 0.159 0.000 1.204 148 K HN 0.873 nan 8.250 nan 0.000 0.427 149 G N 3.250 112.081 108.800 0.051 0.000 2.333 149 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 149 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 149 G C -0.752 174.189 174.900 0.068 0.000 1.059 149 G CA 1.035 46.150 45.100 0.025 0.000 1.050 149 G HN 0.607 nan 8.290 nan 0.000 0.508 150 Y N -1.925 118.402 120.300 0.045 0.000 2.528 150 Y HA 0.881 5.431 4.550 -0.000 0.000 0.335 150 Y C -0.438 175.617 175.900 0.259 0.000 1.093 150 Y CA -3.137 54.954 58.100 -0.016 0.000 1.134 150 Y CB 1.507 39.770 38.460 -0.327 0.000 1.253 150 Y HN 0.333 nan 8.280 nan 0.000 0.478 151 F N 3.444 123.561 119.950 0.279 0.000 2.650 151 F HA 0.607 5.134 4.527 -0.000 0.000 0.310 151 F C -2.837 173.230 175.800 0.445 0.000 1.112 151 F CA -2.160 56.058 58.000 0.362 0.000 0.986 151 F CB 2.364 41.465 39.000 0.168 0.000 1.285 151 F HN 0.448 nan 8.300 nan 0.000 0.440 152 P HA 0.213 nan 4.420 nan 0.000 0.317 152 P C -0.864 176.437 177.300 0.001 0.000 1.307 152 P CA -0.205 62.486 63.100 -0.681 0.000 0.749 152 P CB 0.896 32.144 31.700 -0.753 0.000 1.377 153 E N 0.049 120.110 120.200 -0.232 0.000 2.392 153 E HA 0.206 4.555 4.350 -0.000 0.000 0.256 153 E C -1.817 174.717 176.600 -0.109 0.000 1.145 153 E CA -1.023 55.281 56.400 -0.160 0.000 0.929 153 E CB -0.376 29.081 29.700 -0.404 0.000 0.998 153 E HN 0.410 nan 8.360 nan 0.000 0.442 154 P HA 0.219 nan 4.420 nan 0.000 0.286 154 P C -0.761 176.482 177.300 -0.095 0.000 1.292 154 P CA -0.556 62.495 63.100 -0.082 0.000 0.842 154 P CB 1.098 32.745 31.700 -0.088 0.000 1.207 155 V N -3.241 116.561 119.914 -0.186 0.000 2.715 155 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 155 V C -0.384 175.623 176.094 -0.144 0.000 1.054 155 V CA -0.453 61.701 62.300 -0.243 0.000 0.928 155 V CB 1.324 32.827 31.823 -0.533 0.000 1.007 155 V HN 0.467 nan 8.190 nan 0.000 0.437 156 T N 3.494 117.975 114.554 -0.123 0.000 2.794 156 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 156 T C -0.443 174.188 174.700 -0.115 0.000 0.987 156 T CA -0.365 61.679 62.100 -0.092 0.000 0.993 156 T CB 1.476 70.301 68.868 -0.073 0.000 0.939 156 T HN 0.737 nan 8.240 nan 0.000 0.449 157 V N 4.189 124.041 119.914 -0.103 0.000 2.407 157 V HA 0.574 4.693 4.120 -0.000 0.000 0.291 157 V C 0.440 176.434 176.094 -0.166 0.000 1.018 157 V CA -0.882 61.318 62.300 -0.167 0.000 0.842 157 V CB 1.520 33.258 31.823 -0.141 0.000 0.996 157 V HN 1.114 nan 8.190 nan 0.000 0.426 158 T N 0.318 114.724 114.554 -0.246 0.000 2.950 158 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 158 T C -1.165 173.307 174.700 -0.379 0.000 1.035 158 T CA -0.705 61.292 62.100 -0.171 0.000 1.028 158 T CB 1.803 70.626 68.868 -0.075 0.000 1.109 158 T HN 0.448 nan 8.240 nan 0.000 0.514 159 W N 0.988 122.270 121.300 -0.030 0.000 2.538 159 W HA 0.496 5.156 4.660 -0.000 0.000 0.322 159 W C -0.116 176.392 176.519 -0.017 0.000 1.028 159 W CA -0.554 56.775 57.345 -0.028 0.000 1.228 159 W CB 0.843 30.277 29.460 -0.044 0.000 1.356 159 W HN 0.771 nan 8.180 nan 0.000 0.452 160 N N 2.076 120.880 118.700 0.173 0.000 2.725 160 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 160 N C 0.140 175.683 175.510 0.055 0.000 1.031 160 N CA 1.581 54.694 53.050 0.104 0.000 0.720 160 N CB -1.720 36.840 38.487 0.122 0.000 0.930 160 N HN 0.525 nan 8.380 nan 0.000 0.543 161 S N -2.032 113.676 115.700 0.014 0.000 3.549 161 S HA -0.140 4.330 4.470 -0.000 0.000 0.366 161 S C 1.430 176.037 174.600 0.012 0.000 1.012 161 S CA 1.963 60.161 58.200 -0.004 0.000 1.141 161 S CB -1.406 61.790 63.200 -0.006 0.000 0.910 161 S HN 1.488 nan 8.310 nan 0.000 0.471 162 G N -0.570 108.250 108.800 0.032 0.000 2.254 162 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.225 162 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.225 162 G C 0.968 175.896 174.900 0.046 0.000 1.003 162 G CA 0.679 45.801 45.100 0.036 0.000 0.622 162 G HN 1.556 nan 8.290 nan 0.000 0.507 163 S N -0.744 114.986 115.700 0.049 0.000 2.447 163 S HA 0.342 4.812 4.470 -0.000 0.000 0.233 163 S C 0.908 175.537 174.600 0.047 0.000 1.006 163 S CA 1.339 59.565 58.200 0.043 0.000 0.957 163 S CB 0.248 63.473 63.200 0.042 0.000 0.773 163 S HN 1.040 nan 8.310 nan 0.000 0.507 164 L N 2.465 123.733 121.223 0.075 0.000 2.301 164 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 164 L C 0.539 177.446 176.870 0.062 0.000 1.022 164 L CA -0.025 54.852 54.840 0.061 0.000 0.854 164 L CB 1.291 43.405 42.059 0.092 0.000 1.226 164 L HN 0.281 nan 8.230 nan 0.000 0.429 165 S N 0.609 116.316 115.700 0.012 0.000 2.631 165 S HA 0.386 4.856 4.470 -0.000 0.000 0.246 165 S C 0.962 175.533 174.600 -0.049 0.000 1.068 165 S CA 0.330 58.532 58.200 0.003 0.000 0.995 165 S CB -0.190 63.019 63.200 0.016 0.000 0.944 165 S HN 0.615 nan 8.310 nan 0.000 0.529 166 S N 1.098 116.763 115.700 -0.058 0.000 2.533 166 S HA 0.525 4.995 4.470 -0.000 0.000 0.282 166 S C 1.155 175.667 174.600 -0.146 0.000 1.304 166 S CA 0.015 58.166 58.200 -0.082 0.000 1.063 166 S CB -0.671 62.494 63.200 -0.058 0.000 0.881 166 S HN 1.768 nan 8.310 nan 0.000 0.493 167 G N 0.985 109.677 108.800 -0.180 0.000 2.182 167 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.248 167 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.248 167 G C -0.065 174.559 174.900 -0.461 0.000 1.042 167 G CA 0.132 45.067 45.100 -0.275 0.000 0.775 167 G HN 1.400 nan 8.290 nan 0.000 0.501 168 V N 2.327 121.965 119.914 -0.460 0.000 2.495 168 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 168 V C -0.209 175.570 176.094 -0.524 0.000 1.031 168 V CA -1.067 60.942 62.300 -0.484 0.000 0.871 168 V CB 1.780 33.472 31.823 -0.218 0.000 0.988 168 V HN 0.419 nan 8.190 nan 0.000 0.432 169 H N 1.783 120.739 119.070 -0.190 0.000 2.589 169 H HA 0.489 5.045 4.556 -0.000 0.000 0.351 169 H C -0.665 174.474 175.328 -0.314 0.000 1.074 169 H CA -0.622 55.230 56.048 -0.326 0.000 1.203 169 H CB 2.007 31.402 29.762 -0.613 0.000 1.558 169 H HN 0.478 nan 8.280 nan 0.000 0.522 170 T N 4.179 118.663 114.554 -0.116 0.000 2.749 170 T HA 0.304 4.654 4.350 -0.000 0.000 0.287 170 T C 0.277 174.899 174.700 -0.130 0.000 0.970 170 T CA -0.524 61.556 62.100 -0.032 0.000 0.980 170 T CB 0.107 69.011 68.868 0.059 0.000 0.924 170 T HN 0.203 nan 8.240 nan 0.000 0.456 171 F N 3.630 123.654 119.950 0.124 0.000 2.410 171 F HA 0.370 4.896 4.527 -0.000 0.000 0.334 171 F C -1.625 174.227 175.800 0.086 0.000 1.134 171 F CA -2.315 55.740 58.000 0.092 0.000 1.227 171 F CB -0.077 38.973 39.000 0.084 0.000 1.194 171 F HN 0.339 nan 8.300 nan 0.000 0.571 172 P HA 0.130 nan 4.420 nan 0.000 0.267 172 P C -0.856 176.553 177.300 0.183 0.000 1.200 172 P CA -0.295 62.902 63.100 0.162 0.000 0.772 172 P CB 0.419 32.197 31.700 0.129 0.000 0.855 173 A N 2.411 125.326 122.820 0.159 0.000 2.425 173 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 173 A C 0.126 177.835 177.584 0.207 0.000 1.077 173 A CA -0.185 51.967 52.037 0.192 0.000 0.781 173 A CB -0.171 18.923 19.000 0.156 0.000 1.020 173 A HN 0.478 nan 8.150 nan 0.000 0.494 174 V N 0.930 120.961 119.914 0.195 0.000 2.495 174 V HA 0.696 4.815 4.120 -0.000 0.000 0.298 174 V C -0.486 175.676 176.094 0.114 0.000 1.031 174 V CA -0.929 61.459 62.300 0.147 0.000 0.871 174 V CB 1.124 32.993 31.823 0.078 0.000 0.988 174 V HN 0.921 nan 8.190 nan 0.000 0.432 175 L N 4.242 125.495 121.223 0.050 0.000 2.264 175 L HA 0.653 4.993 4.340 -0.000 0.000 0.289 175 L C -0.215 176.566 176.870 -0.149 0.000 1.044 175 L CA 0.467 55.175 54.840 -0.219 0.000 0.807 175 L CB 1.038 42.900 42.059 -0.329 0.000 1.192 175 L HN 0.995 nan 8.230 nan 0.000 0.425 176 Q N 2.915 122.610 119.800 -0.176 0.000 2.289 176 Q HA 0.371 4.711 4.340 -0.000 0.000 0.270 176 Q C -0.437 175.482 176.000 -0.135 0.000 1.038 176 Q CA -0.565 55.168 55.803 -0.118 0.000 0.812 176 Q CB 1.930 30.627 28.738 -0.070 0.000 1.300 176 Q HN 0.794 nan 8.270 nan 0.000 0.427 177 S N 3.650 119.279 115.700 -0.118 0.000 3.447 177 S HA -0.178 4.292 4.470 -0.000 0.000 0.371 177 S C -0.398 174.096 174.600 -0.176 0.000 0.951 177 S CA 1.199 59.326 58.200 -0.122 0.000 1.269 177 S CB -1.071 62.075 63.200 -0.090 0.000 0.919 177 S HN 0.977 nan 8.310 nan 0.000 0.516 178 D N -0.961 119.299 120.400 -0.233 0.000 2.837 178 D HA -0.208 4.432 4.640 -0.000 0.000 0.230 178 D C -0.274 175.804 176.300 -0.371 0.000 1.152 178 D CA 1.404 55.184 54.000 -0.368 0.000 0.736 178 D CB -0.901 39.651 40.800 -0.413 0.000 1.084 178 D HN 0.612 nan 8.370 nan 0.000 0.429 179 L N -0.272 120.784 121.223 -0.279 0.000 2.472 179 L HA 0.412 4.752 4.340 -0.000 0.000 0.260 179 L C -0.448 176.228 176.870 -0.324 0.000 0.963 179 L CA -0.919 53.805 54.840 -0.192 0.000 0.829 179 L CB 1.759 43.749 42.059 -0.115 0.000 1.348 179 L HN -0.165 nan 8.230 nan 0.000 0.408 180 Y N 0.354 120.481 120.300 -0.289 0.000 2.334 180 Y HA 0.645 5.195 4.550 -0.000 0.000 0.328 180 Y C 0.226 175.765 175.900 -0.601 0.000 1.130 180 Y CA -0.346 57.421 58.100 -0.554 0.000 1.163 180 Y CB 2.217 40.083 38.460 -0.989 0.000 1.207 180 Y HN 0.384 nan 8.280 nan 0.000 0.471 181 T N 4.773 119.274 114.554 -0.089 0.000 2.916 181 T HA 0.661 5.011 4.350 -0.000 0.000 0.298 181 T C -1.393 173.406 174.700 0.166 0.000 1.031 181 T CA -0.715 61.418 62.100 0.055 0.000 0.993 181 T CB 1.179 70.081 68.868 0.057 0.000 1.045 181 T HN 0.475 nan 8.240 nan 0.000 0.454 182 L N -0.474 120.900 121.223 0.252 0.000 2.491 182 L HA 1.010 5.350 4.340 -0.000 0.000 0.254 182 L C -0.659 176.348 176.870 0.228 0.000 1.048 182 L CA -0.817 54.169 54.840 0.243 0.000 0.855 182 L CB 1.579 43.805 42.059 0.279 0.000 1.466 182 L HN 0.483 nan 8.230 nan 0.000 0.409 183 S N -0.324 115.537 115.700 0.268 0.000 2.566 183 S HA 0.834 5.304 4.470 -0.000 0.000 0.298 183 S C -0.969 173.880 174.600 0.415 0.000 1.083 183 S CA -0.562 57.815 58.200 0.295 0.000 0.978 183 S CB 1.763 65.103 63.200 0.233 0.000 1.073 183 S HN 0.875 nan 8.310 nan 0.000 0.491 184 S N 1.035 116.966 115.700 0.386 0.000 2.513 184 S HA 0.731 5.201 4.470 -0.000 0.000 0.299 184 S C -0.911 173.965 174.600 0.459 0.000 1.087 184 S CA -0.509 57.948 58.200 0.428 0.000 1.012 184 S CB 1.415 64.887 63.200 0.452 0.000 1.044 184 S HN 0.645 nan 8.310 nan 0.000 0.485 185 S N 3.037 118.895 115.700 0.265 0.000 2.500 185 S HA 0.792 5.262 4.470 -0.000 0.000 0.301 185 S C -1.240 173.122 174.600 -0.397 0.000 1.092 185 S CA -0.537 57.688 58.200 0.042 0.000 1.030 185 S CB 1.425 64.773 63.200 0.247 0.000 1.031 185 S HN 0.847 nan 8.310 nan 0.000 0.483 186 V N 3.878 123.385 119.914 -0.678 0.000 2.841 186 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 186 V C -0.904 174.851 176.094 -0.565 0.000 1.090 186 V CA -0.145 61.629 62.300 -0.876 0.000 0.930 186 V CB 2.427 33.279 31.823 -1.617 0.000 1.014 186 V HN 1.046 nan 8.190 nan 0.000 0.425 187 T N 5.548 119.842 114.554 -0.432 0.000 2.841 187 T HA 0.761 5.111 4.350 -0.000 0.000 0.283 187 T C -0.675 173.879 174.700 -0.244 0.000 1.000 187 T CA -0.344 61.582 62.100 -0.289 0.000 0.977 187 T CB 1.490 70.240 68.868 -0.196 0.000 0.979 187 T HN 1.137 nan 8.240 nan 0.000 0.446 188 V N 0.752 120.551 119.914 -0.191 0.000 3.159 188 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 188 V C -3.156 172.906 176.094 -0.053 0.000 1.190 188 V CA -3.349 58.881 62.300 -0.117 0.000 1.037 188 V CB 1.624 33.382 31.823 -0.107 0.000 1.060 188 V HN 0.501 nan 8.190 nan 0.000 0.437 189 P HA 0.246 nan 4.420 nan 0.000 0.267 189 P C 0.760 178.093 177.300 0.055 0.000 1.200 189 P CA 0.371 63.480 63.100 0.015 0.000 0.772 189 P CB 0.803 32.515 31.700 0.021 0.000 0.855 190 S N 1.493 117.228 115.700 0.058 0.000 2.356 190 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 190 S C 1.952 176.621 174.600 0.115 0.000 1.032 190 S CA 2.000 60.259 58.200 0.098 0.000 1.005 190 S CB -0.893 62.349 63.200 0.071 0.000 0.867 190 S HN 0.695 nan 8.310 nan 0.000 0.449 191 S N 2.106 117.849 115.700 0.072 0.000 2.383 191 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 191 S C 1.988 176.628 174.600 0.066 0.000 1.030 191 S CA 1.513 59.747 58.200 0.056 0.000 1.002 191 S CB -0.798 62.423 63.200 0.036 0.000 0.829 191 S HN 0.634 nan 8.310 nan 0.000 0.467 192 S N -0.912 114.842 115.700 0.090 0.000 2.453 192 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 192 S C 0.141 174.844 174.600 0.170 0.000 1.005 192 S CA -0.170 58.092 58.200 0.102 0.000 0.949 192 S CB -0.517 62.737 63.200 0.090 0.000 0.774 192 S HN 0.749 nan 8.310 nan 0.000 0.510 193 W N 2.901 124.200 121.300 -0.001 0.000 2.573 193 W HA 0.586 5.246 4.660 0.000 0.000 0.326 193 W C -2.601 173.922 176.519 0.008 0.000 1.049 193 W CA -2.214 55.133 57.345 0.005 0.000 1.220 193 W CB 1.865 31.326 29.460 0.000 0.000 1.373 193 W HN -0.079 nan 8.180 nan 0.000 0.507 194 P HA 0.024 nan 4.420 nan 0.000 0.258 194 P C 1.175 178.287 177.300 -0.313 0.000 1.416 194 P CA 0.433 62.959 63.100 -0.957 0.000 0.927 194 P CB 0.756 31.756 31.700 -1.167 0.000 1.444 195 S N 0.385 115.995 115.700 -0.150 0.000 2.365 195 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 195 S C 0.798 175.392 174.600 -0.010 0.000 1.037 195 S CA 1.238 59.402 58.200 -0.060 0.000 1.060 195 S CB -0.385 62.803 63.200 -0.020 0.000 0.974 195 S HN 0.203 nan 8.310 nan 0.000 0.427 196 E N 1.283 121.511 120.200 0.047 0.000 2.249 196 E HA 0.380 4.730 4.350 -0.000 0.000 0.280 196 E C -0.114 176.575 176.600 0.149 0.000 1.016 196 E CA -0.338 56.112 56.400 0.083 0.000 0.830 196 E CB 1.402 31.154 29.700 0.088 0.000 1.081 196 E HN 0.490 nan 8.360 nan 0.000 0.395 197 T N 1.674 116.307 114.554 0.133 0.000 2.926 197 T HA 0.243 4.592 4.350 -0.000 0.000 0.307 197 T C -0.259 174.588 174.700 0.245 0.000 1.059 197 T CA -0.044 62.166 62.100 0.182 0.000 1.122 197 T CB 0.310 69.250 68.868 0.121 0.000 0.972 197 T HN 0.273 nan 8.240 nan 0.000 0.545 198 V N 3.832 123.936 119.914 0.317 0.000 2.569 198 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 198 V C -0.308 175.975 176.094 0.314 0.000 1.044 198 V CA -0.753 61.723 62.300 0.294 0.000 0.874 198 V CB 2.251 34.186 31.823 0.187 0.000 1.002 198 V HN 1.020 nan 8.190 nan 0.000 0.424 199 T N 2.940 117.671 114.554 0.295 0.000 2.921 199 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 199 T C -0.400 174.270 174.700 -0.050 0.000 1.013 199 T CA -0.525 61.661 62.100 0.143 0.000 0.990 199 T CB 1.463 70.375 68.868 0.074 0.000 1.023 199 T HN 0.941 nan 8.240 nan 0.000 0.447 200 c N 2.994 121.364 118.600 -0.385 0.000 2.295 200 c HA 0.747 5.317 4.570 -0.000 0.000 0.331 200 c C -0.102 173.708 174.090 -0.466 0.000 1.280 200 c CA -1.125 54.674 56.329 -0.884 0.000 1.746 200 c CB -1.288 40.283 42.510 -1.566 0.000 2.328 200 c HN 0.892 nan 8.230 nan 0.000 0.521 201 N N 2.212 120.667 118.700 -0.408 0.000 2.419 201 N HA 0.594 5.334 4.740 -0.000 0.000 0.277 201 N C -1.096 174.261 175.510 -0.255 0.000 1.006 201 N CA -0.620 52.281 53.050 -0.248 0.000 0.923 201 N CB 1.774 40.162 38.487 -0.164 0.000 1.140 201 N HN 0.594 nan 8.380 nan 0.000 0.488 202 V N 1.318 121.113 119.914 -0.198 0.000 2.340 202 V HA 0.563 4.683 4.120 -0.000 0.000 0.277 202 V C -0.214 175.801 176.094 -0.132 0.000 1.017 202 V CA -0.875 61.314 62.300 -0.186 0.000 0.820 202 V CB 0.765 32.470 31.823 -0.198 0.000 1.028 202 V HN 0.858 nan 8.190 nan 0.000 0.436 203 A N 3.229 125.980 122.820 -0.116 0.000 2.366 203 A HA 0.563 4.883 4.320 -0.000 0.000 0.272 203 A C -0.131 177.417 177.584 -0.060 0.000 1.135 203 A CA -0.204 51.785 52.037 -0.080 0.000 0.804 203 A CB 0.121 19.074 19.000 -0.077 0.000 1.064 203 A HN 0.923 nan 8.150 nan 0.000 0.499 204 H N 4.892 123.870 119.070 -0.153 0.000 2.866 204 H HA 0.307 4.863 4.556 -0.000 0.000 0.287 204 H C -2.363 172.904 175.328 -0.100 0.000 1.106 204 H CA -1.864 54.082 56.048 -0.170 0.000 1.396 204 H CB 1.810 31.460 29.762 -0.185 0.000 1.469 204 H HN 0.398 nan 8.280 nan 0.000 0.500 205 P HA -0.051 nan 4.420 nan 0.000 0.219 205 P C 1.290 178.407 177.300 -0.305 0.000 1.150 205 P CA 1.201 64.150 63.100 -0.251 0.000 0.814 205 P CB 0.214 31.806 31.700 -0.179 0.000 0.787 206 A N -0.003 122.499 122.820 -0.530 0.000 2.121 206 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 206 A C 2.061 179.534 177.584 -0.185 0.000 1.154 206 A CA 1.888 53.722 52.037 -0.337 0.000 0.679 206 A CB -1.101 17.706 19.000 -0.321 0.000 0.795 206 A HN 0.353 nan 8.150 nan 0.000 0.458 207 S N -2.910 112.673 115.700 -0.195 0.000 2.559 207 S HA 0.250 4.720 4.470 -0.000 0.000 0.226 207 S C 0.623 175.227 174.600 0.006 0.000 1.000 207 S CA 0.817 59.033 58.200 0.026 0.000 0.948 207 S CB -0.110 63.232 63.200 0.237 0.000 0.870 207 S HN 0.863 nan 8.310 nan 0.000 0.497 208 S N 1.074 116.743 115.700 -0.052 0.000 3.490 208 S HA -0.138 4.332 4.470 -0.000 0.000 0.301 208 S C 0.289 174.881 174.600 -0.013 0.000 1.233 208 S CA 1.002 59.180 58.200 -0.036 0.000 0.914 208 S CB -2.818 60.370 63.200 -0.020 0.000 1.047 208 S HN 1.162 nan 8.310 nan 0.000 0.602 209 T N -0.936 113.622 114.554 0.007 0.000 2.824 209 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 209 T C -0.748 173.949 174.700 -0.005 0.000 0.995 209 T CA -0.825 61.284 62.100 0.014 0.000 1.009 209 T CB 2.252 71.145 68.868 0.041 0.000 0.955 209 T HN 0.354 nan 8.240 nan 0.000 0.452 210 K N 2.763 123.149 120.400 -0.023 0.000 2.559 210 K HA 0.538 4.858 4.320 -0.000 0.000 0.249 210 K C -0.705 175.865 176.600 -0.049 0.000 0.958 210 K CA -0.880 55.382 56.287 -0.043 0.000 0.901 210 K CB 1.228 33.701 32.500 -0.046 0.000 1.124 210 K HN 0.716 nan 8.250 nan 0.000 0.437 211 V N 0.079 119.954 119.914 -0.066 0.000 2.532 211 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 211 V C -0.581 175.459 176.094 -0.090 0.000 1.041 211 V CA -0.693 61.565 62.300 -0.069 0.000 0.926 211 V CB 1.586 33.366 31.823 -0.072 0.000 0.992 211 V HN 0.623 nan 8.190 nan 0.000 0.457 212 D N 2.482 122.838 120.400 -0.072 0.000 2.181 212 D HA 0.691 5.331 4.640 -0.000 0.000 0.248 212 D C -0.508 175.752 176.300 -0.066 0.000 1.020 212 D CA -0.171 53.782 54.000 -0.079 0.000 0.891 212 D CB 1.844 42.614 40.800 -0.049 0.000 1.187 212 D HN 0.801 nan 8.370 nan 0.000 0.443 213 K N 1.256 121.609 120.400 -0.079 0.000 2.652 213 K HA 0.241 4.561 4.320 -0.000 0.000 0.249 213 K C -1.148 175.456 176.600 0.006 0.000 0.986 213 K CA -0.696 55.571 56.287 -0.034 0.000 0.867 213 K CB 1.005 33.477 32.500 -0.047 0.000 1.201 213 K HN 0.176 nan 8.250 nan 0.000 0.450 214 K N 4.733 125.168 120.400 0.058 0.000 2.218 214 K HA 0.292 4.612 4.320 -0.000 0.000 0.276 214 K C -0.381 176.324 176.600 0.175 0.000 1.022 214 K CA -0.557 55.801 56.287 0.118 0.000 0.946 214 K CB 0.563 33.128 32.500 0.109 0.000 1.000 214 K HN 0.499 nan 8.250 nan 0.000 0.468 215 I N 6.519 127.246 120.570 0.262 0.000 2.307 215 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 215 I C 0.039 176.467 176.117 0.518 0.000 1.054 215 I CA -0.660 60.836 61.300 0.328 0.000 1.218 215 I CB 0.303 38.462 38.000 0.265 0.000 1.398 215 I HN 0.349 nan 8.210 nan 0.000 0.475 216 V N 5.312 125.459 119.914 0.388 0.000 2.732 216 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 216 V C -2.455 173.837 176.094 0.330 0.000 1.053 216 V CA -2.330 60.150 62.300 0.300 0.000 0.957 216 V CB 1.220 33.119 31.823 0.127 0.000 1.018 216 V HN 0.431 nan 8.190 nan 0.000 0.452 217 P HA 0.245 nan 4.420 nan 0.000 0.267 217 P C -0.064 177.303 177.300 0.111 0.000 1.200 217 P CA 0.017 63.186 63.100 0.114 0.000 0.772 217 P CB 0.383 31.990 31.700 -0.153 0.000 0.855 218 R N 0.000 120.578 120.500 0.131 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.152 56.100 0.087 0.000 0.921 218 R CB 0.000 30.352 30.300 0.086 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535