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 3hpl_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 VDKKIVPRD 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 -0.012 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 V N 3.500 123.411 119.914 -0.005 0.000 2.655 2 V HA -0.208 3.912 4.120 0.000 0.000 0.273 2 V C 1.613 177.703 176.094 -0.006 0.000 0.957 2 V CA 1.346 63.648 62.300 0.002 0.000 1.167 2 V CB -0.853 30.973 31.823 0.004 0.000 0.923 2 V HN 0.684 nan 8.190 nan 0.000 0.462 3 Q N 3.629 123.427 119.800 -0.003 0.000 1.994 3 Q HA -0.010 4.330 4.340 0.000 0.000 0.198 3 Q C 0.145 176.131 176.000 -0.023 0.000 0.976 3 Q CA 0.789 56.582 55.803 -0.016 0.000 0.828 3 Q CB 0.057 28.791 28.738 -0.007 0.000 0.894 3 Q HN 0.500 nan 8.270 nan 0.000 0.432 4 L N 2.157 123.370 121.223 -0.017 0.000 2.268 4 L HA 0.186 4.526 4.340 0.000 0.000 0.289 4 L C -0.566 176.294 176.870 -0.017 0.000 1.064 4 L CA 0.608 55.426 54.840 -0.037 0.000 0.824 4 L CB 1.026 43.049 42.059 -0.061 0.000 1.202 4 L HN 0.122 nan 8.230 nan 0.000 0.433 5 Q N 3.994 123.779 119.800 -0.024 0.000 2.360 5 Q HA 0.425 4.765 4.340 0.000 0.000 0.254 5 Q C -0.758 175.239 176.000 -0.004 0.000 0.975 5 Q CA -0.278 55.519 55.803 -0.009 0.000 0.912 5 Q CB 1.461 30.191 28.738 -0.013 0.000 1.212 5 Q HN 0.513 nan 8.270 nan 0.000 0.452 6 Q N 2.925 122.733 119.800 0.014 0.000 2.333 6 Q HA 0.413 4.753 4.340 0.000 0.000 0.267 6 Q C -2.397 173.616 176.000 0.023 0.000 1.012 6 Q CA -2.312 53.510 55.803 0.032 0.000 0.824 6 Q CB 1.495 30.264 28.738 0.053 0.000 1.290 6 Q HN 0.346 nan 8.270 nan 0.000 0.449 7 P HA -0.074 nan 4.420 nan 0.000 0.261 7 P C 0.858 178.156 177.300 -0.004 0.000 1.183 7 P CA 0.342 63.449 63.100 0.011 0.000 0.761 7 P CB 0.602 32.314 31.700 0.020 0.000 0.785 8 G N 3.012 111.797 108.800 -0.025 0.000 2.556 8 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 8 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 8 G C 0.439 175.304 174.900 -0.057 0.000 1.156 8 G CA 1.131 46.202 45.100 -0.048 0.000 0.766 8 G HN 0.832 nan 8.290 nan 0.000 0.583 9 A N -2.075 120.711 122.820 -0.057 0.000 2.610 9 A HA 0.702 5.022 4.320 0.000 0.000 0.291 9 A C -1.606 175.962 177.584 -0.026 0.000 1.086 9 A CA -0.636 51.370 52.037 -0.052 0.000 0.677 9 A CB 1.458 20.397 19.000 -0.102 0.000 1.278 9 A HN 0.050 nan 8.150 nan 0.000 0.414 10 E N 0.098 120.296 120.200 -0.003 0.000 2.308 10 E HA 0.483 4.833 4.350 0.000 0.000 0.275 10 E C -1.847 174.772 176.600 0.032 0.000 0.890 10 E CA -0.574 55.835 56.400 0.015 0.000 0.754 10 E CB 2.326 32.037 29.700 0.019 0.000 1.207 10 E HN 0.587 nan 8.360 nan 0.000 0.426 11 L N 2.141 123.394 121.223 0.050 0.000 2.325 11 L HA 0.612 4.952 4.340 0.000 0.000 0.278 11 L C -1.243 175.672 176.870 0.074 0.000 1.023 11 L CA -0.655 54.236 54.840 0.086 0.000 0.811 11 L CB 1.700 43.841 42.059 0.138 0.000 1.249 11 L HN 0.313 nan 8.230 nan 0.000 0.431 12 V N 4.055 124.017 119.914 0.081 0.000 2.733 12 V HA 0.406 4.526 4.120 0.000 0.000 0.306 12 V C -0.466 175.664 176.094 0.060 0.000 1.084 12 V CA -1.093 61.241 62.300 0.056 0.000 0.905 12 V CB 1.863 33.707 31.823 0.035 0.000 1.010 12 V HN 0.669 nan 8.190 nan 0.000 0.424 13 K N 5.227 125.654 120.400 0.044 0.000 2.350 13 K HA 0.268 4.588 4.320 0.000 0.000 0.279 13 K C -2.382 174.235 176.600 0.029 0.000 1.027 13 K CA -1.376 54.933 56.287 0.037 0.000 0.969 13 K CB 0.665 33.179 32.500 0.023 0.000 0.954 13 K HN 0.418 nan 8.250 nan 0.000 0.474 14 P HA -0.132 nan 4.420 nan 0.000 0.258 14 P C 0.556 177.864 177.300 0.013 0.000 1.187 14 P CA 0.907 64.021 63.100 0.024 0.000 0.767 14 P CB 0.561 32.275 31.700 0.024 0.000 0.770 15 G N 2.245 111.050 108.800 0.008 0.000 2.307 15 G HA2 -0.143 3.817 3.960 0.000 0.000 0.210 15 G HA3 -0.143 3.817 3.960 0.000 0.000 0.210 15 G C 0.421 175.317 174.900 -0.006 0.000 1.005 15 G CA 0.092 45.192 45.100 -0.000 0.000 0.634 15 G HN 0.837 nan 8.290 nan 0.000 0.496 16 A N 0.110 122.928 122.820 -0.003 0.000 2.292 16 A HA 0.759 5.079 4.320 0.000 0.000 0.265 16 A C 0.805 178.377 177.584 -0.020 0.000 1.133 16 A CA 1.166 53.197 52.037 -0.009 0.000 0.807 16 A CB 0.334 19.333 19.000 -0.001 0.000 1.102 16 A HN 1.997 nan 8.150 nan 0.000 0.502 17 S N -1.227 114.455 115.700 -0.029 0.000 2.619 17 S HA 0.536 5.006 4.470 0.000 0.000 0.280 17 S C -0.792 173.777 174.600 -0.052 0.000 1.150 17 S CA -0.526 57.645 58.200 -0.048 0.000 0.978 17 S CB 0.834 63.999 63.200 -0.058 0.000 1.041 17 S HN 1.598 nan 8.310 nan 0.000 0.485 18 V N 2.223 122.096 119.914 -0.069 0.000 2.713 18 V HA 0.665 4.785 4.120 0.000 0.000 0.307 18 V C -0.497 175.539 176.094 -0.097 0.000 1.052 18 V CA -0.800 61.459 62.300 -0.068 0.000 0.967 18 V CB 1.677 33.463 31.823 -0.061 0.000 1.019 18 V HN 1.017 nan 8.190 nan 0.000 0.459 19 K N 6.410 126.770 120.400 -0.066 0.000 2.484 19 K HA 0.449 4.769 4.320 0.000 0.000 0.226 19 K C -0.822 175.767 176.600 -0.018 0.000 1.031 19 K CA -0.524 55.728 56.287 -0.058 0.000 1.026 19 K CB 0.479 32.965 32.500 -0.023 0.000 1.412 19 K HN 0.732 nan 8.250 nan 0.000 0.492 20 L N 2.252 123.410 121.223 -0.109 0.000 2.461 20 L HA 0.120 4.460 4.340 0.000 0.000 0.272 20 L C 0.311 177.181 176.870 -0.001 0.000 1.197 20 L CA 0.053 54.854 54.840 -0.064 0.000 0.836 20 L CB 0.972 42.950 42.059 -0.135 0.000 1.105 20 L HN 0.556 nan 8.230 nan 0.000 0.477 21 S N 0.534 116.275 115.700 0.068 0.000 2.704 21 S HA 0.610 5.080 4.470 0.000 0.000 0.305 21 S C -0.757 173.891 174.600 0.080 0.000 1.107 21 S CA -0.720 57.463 58.200 -0.028 0.000 0.993 21 S CB 2.186 65.371 63.200 -0.024 0.000 1.110 21 S HN 0.728 nan 8.310 nan 0.000 0.534 22 c N 2.119 120.673 118.600 -0.077 0.000 3.080 22 c HA 0.509 5.079 4.570 0.000 0.000 0.388 22 c C -1.034 172.968 174.090 -0.146 0.000 1.079 22 c CA -0.691 55.607 56.329 -0.053 0.000 1.289 22 c CB -0.455 42.028 42.510 -0.045 0.000 1.702 22 c HN 1.022 nan 8.230 nan 0.000 0.516 23 K N 4.562 124.897 120.400 -0.109 0.000 2.281 23 K HA 0.783 5.103 4.320 0.000 0.000 0.272 23 K C 0.116 176.674 176.600 -0.069 0.000 1.048 23 K CA -0.027 56.202 56.287 -0.096 0.000 0.898 23 K CB 1.215 33.678 32.500 -0.061 0.000 1.128 23 K HN 0.835 nan 8.250 nan 0.000 0.460 24 A N 2.794 125.572 122.820 -0.070 0.000 2.264 24 A HA 0.678 4.998 4.320 0.000 0.000 0.304 24 A C -0.531 177.021 177.584 -0.054 0.000 1.100 24 A CA -0.353 51.649 52.037 -0.060 0.000 0.839 24 A CB 0.845 19.808 19.000 -0.062 0.000 1.121 24 A HN 0.900 nan 8.150 nan 0.000 0.496 25 S N -1.065 114.600 115.700 -0.057 0.000 2.688 25 S HA 0.893 5.363 4.470 0.000 0.000 0.275 25 S C 0.131 174.677 174.600 -0.089 0.000 1.175 25 S CA 0.251 58.410 58.200 -0.069 0.000 0.818 25 S CB 0.777 63.940 63.200 -0.062 0.000 1.157 25 S HN 2.800 nan 8.310 nan 0.000 0.482 26 G N 0.034 108.754 108.800 -0.133 0.000 2.587 26 G HA2 -0.134 3.826 3.960 0.000 0.000 0.212 26 G HA3 -0.134 3.826 3.960 0.000 0.000 0.212 26 G C -0.935 173.840 174.900 -0.209 0.000 1.327 26 G CA -0.520 44.461 45.100 -0.198 0.000 0.898 26 G HN 1.092 nan 8.290 nan 0.000 0.551 27 Y N 2.524 122.726 120.300 -0.163 0.000 2.730 27 Y HA 0.363 4.913 4.550 0.000 0.000 0.354 27 Y C 1.702 177.259 175.900 -0.572 0.000 1.139 27 Y CA 0.378 58.266 58.100 -0.353 0.000 1.516 27 Y CB 0.199 38.492 38.460 -0.278 0.000 1.204 27 Y HN 0.710 nan 8.280 nan 0.000 0.520 28 T N 0.625 114.936 114.554 -0.406 0.000 2.928 28 T HA 0.691 5.041 4.350 0.000 0.000 0.284 28 T C -0.781 173.528 174.700 -0.652 0.000 1.008 28 T CA -0.651 61.218 62.100 -0.385 0.000 1.057 28 T CB 1.404 70.177 68.868 -0.159 0.000 1.018 28 T HN 0.228 nan 8.240 nan 0.000 0.493 29 F N -0.611 119.367 119.950 0.047 0.000 2.626 29 F HA 0.517 5.044 4.527 0.000 0.000 0.311 29 F C 1.557 177.361 175.800 0.005 0.000 1.088 29 F CA -1.368 56.648 58.000 0.027 0.000 0.949 29 F CB 1.672 40.686 39.000 0.024 0.000 1.322 29 F HN 0.694 nan 8.300 nan 0.000 0.461 30 T N -1.119 113.572 114.554 0.228 0.000 2.962 30 T HA -0.099 4.251 4.350 0.000 0.000 0.270 30 T C 1.565 176.298 174.700 0.055 0.000 1.088 30 T CA 1.862 64.020 62.100 0.097 0.000 1.127 30 T CB -0.301 68.613 68.868 0.077 0.000 0.883 30 T HN 0.537 nan 8.240 nan 0.000 0.493 31 S N -0.087 115.684 115.700 0.118 0.000 2.593 31 S HA 0.162 4.632 4.470 0.000 0.000 0.217 31 S C 0.058 174.764 174.600 0.176 0.000 0.966 31 S CA -0.568 57.704 58.200 0.121 0.000 0.914 31 S CB -0.200 63.066 63.200 0.109 0.000 0.776 31 S HN 0.342 nan 8.310 nan 0.000 0.523 32 D N 2.015 122.491 120.400 0.127 0.000 2.383 32 D HA 0.285 4.925 4.640 0.000 0.000 0.252 32 D C -1.192 175.115 176.300 0.011 0.000 1.166 32 D CA 0.310 54.395 54.000 0.143 0.000 0.879 32 D CB 0.308 41.173 40.800 0.108 0.000 1.164 32 D HN 0.439 nan 8.370 nan 0.000 0.462 33 W N 3.262 124.623 121.300 0.102 0.000 2.471 33 W HA 0.374 5.034 4.660 0.000 0.000 0.318 33 W C -0.400 176.184 176.519 0.108 0.000 1.034 33 W CA -0.752 56.648 57.345 0.090 0.000 1.224 33 W CB 0.946 30.491 29.460 0.140 0.000 1.335 33 W HN 0.102 nan 8.180 nan 0.000 0.452 34 I N 4.668 125.345 120.570 0.178 0.000 2.331 34 I HA 0.218 4.388 4.170 0.000 0.000 0.292 34 I C 0.553 176.632 176.117 -0.064 0.000 0.998 34 I CA -0.840 60.483 61.300 0.039 0.000 1.267 34 I CB 0.261 38.239 38.000 -0.037 0.000 1.386 34 I HN 0.468 nan 8.210 nan 0.000 0.476 35 H N 4.510 123.403 119.070 -0.295 0.000 2.615 35 H HA 0.377 4.933 4.556 0.000 0.000 0.346 35 H C -1.340 173.525 175.328 -0.771 0.000 1.200 35 H CA -0.480 55.377 56.048 -0.318 0.000 1.264 35 H CB 2.005 31.593 29.762 -0.291 0.000 1.699 35 H HN 0.474 nan 8.280 nan 0.000 0.567 36 W N 0.959 122.147 121.300 -0.187 0.000 2.587 36 W HA 0.404 5.064 4.660 0.000 0.000 0.324 36 W C -1.113 175.364 176.519 -0.071 0.000 1.008 36 W CA -0.445 56.830 57.345 -0.116 0.000 1.265 36 W CB 1.329 30.728 29.460 -0.102 0.000 1.328 36 W HN 0.134 nan 8.180 nan 0.000 0.432 37 V N 3.607 123.659 119.914 0.230 0.000 2.513 37 V HA 0.468 4.588 4.120 0.000 0.000 0.299 37 V C -0.144 176.198 176.094 0.413 0.000 1.035 37 V CA -1.423 61.086 62.300 0.349 0.000 0.889 37 V CB 1.729 33.855 31.823 0.505 0.000 0.988 37 V HN 0.391 nan 8.190 nan 0.000 0.440 38 K N 4.305 124.882 120.400 0.295 0.000 2.307 38 K HA 0.524 4.844 4.320 0.000 0.000 0.263 38 K C -0.771 175.861 176.600 0.054 0.000 0.973 38 K CA -0.531 55.791 56.287 0.057 0.000 0.846 38 K CB 1.466 33.998 32.500 0.054 0.000 1.100 38 K HN 0.772 nan 8.250 nan 0.000 0.438 39 Q N 4.940 124.732 119.800 -0.014 0.000 2.381 39 Q HA 0.234 4.574 4.340 0.000 0.000 0.263 39 Q C -1.005 174.965 176.000 -0.050 0.000 1.030 39 Q CA -0.711 55.124 55.803 0.053 0.000 0.772 39 Q CB 1.195 30.043 28.738 0.182 0.000 1.232 39 Q HN 0.553 nan 8.270 nan 0.000 0.476 40 R N 3.972 124.458 120.500 -0.023 0.000 2.543 40 R HA 0.240 4.580 4.340 0.000 0.000 0.277 40 R C -2.085 174.149 176.300 -0.110 0.000 1.074 40 R CA -1.500 54.548 56.100 -0.086 0.000 1.076 40 R CB 0.503 30.762 30.300 -0.070 0.000 0.993 40 R HN 0.516 nan 8.270 nan 0.000 0.459 41 P HA -0.115 nan 4.420 nan 0.000 0.260 41 P C 0.247 177.452 177.300 -0.159 0.000 1.172 41 P CA 0.930 63.956 63.100 -0.124 0.000 0.760 41 P CB 0.492 32.123 31.700 -0.114 0.000 0.773 42 G N 1.537 110.312 108.800 -0.042 0.000 2.168 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 42 G C 0.113 175.157 174.900 0.240 0.000 0.977 42 G CA 0.247 45.373 45.100 0.044 0.000 0.659 42 G HN 0.780 nan 8.290 nan 0.000 0.533 43 H N -0.883 118.194 119.070 0.010 0.000 2.896 43 H HA 0.591 5.147 4.556 0.000 0.000 0.318 43 H C 1.054 176.396 175.328 0.024 0.000 1.409 43 H CA -0.894 55.165 56.048 0.019 0.000 1.328 43 H CB 1.366 31.143 29.762 0.025 0.000 1.940 43 H HN 0.298 nan 8.280 nan 0.000 0.665 44 G N 0.056 108.947 108.800 0.151 0.000 2.557 44 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 44 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 44 G C -0.530 174.448 174.900 0.129 0.000 1.237 44 G CA -0.699 44.460 45.100 0.099 0.000 0.978 44 G HN 0.326 nan 8.290 nan 0.000 0.498 45 L N -0.196 121.104 121.223 0.129 0.000 2.397 45 L HA 0.402 4.742 4.340 0.000 0.000 0.271 45 L C 0.421 177.437 176.870 0.244 0.000 1.148 45 L CA -0.083 54.876 54.840 0.198 0.000 0.825 45 L CB 1.064 43.249 42.059 0.210 0.000 1.117 45 L HN 0.613 nan 8.230 nan 0.000 0.456 46 E N 2.600 122.969 120.200 0.282 0.000 2.316 46 E HA 0.112 4.462 4.350 0.000 0.000 0.254 46 E C -1.366 175.455 176.600 0.368 0.000 0.902 46 E CA -0.808 55.770 56.400 0.298 0.000 0.801 46 E CB 0.844 30.680 29.700 0.225 0.000 1.270 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 W N 6.285 127.728 121.300 0.238 0.000 2.343 47 W HA 0.014 4.674 4.660 0.000 0.000 0.337 47 W C 0.099 176.768 176.519 0.249 0.000 1.320 47 W CA 0.521 58.018 57.345 0.254 0.000 1.290 47 W CB 0.419 30.030 29.460 0.250 0.000 1.206 47 W HN 0.675 nan 8.180 nan 0.000 0.565 48 I N 3.968 124.362 120.570 -0.293 0.000 3.136 48 I HA 0.394 4.564 4.170 0.000 0.000 0.262 48 I C 1.381 177.177 176.117 -0.534 0.000 1.132 48 I CA 0.568 61.755 61.300 -0.189 0.000 1.450 48 I CB -0.362 37.659 38.000 0.034 0.000 1.315 48 I HN 0.493 nan 8.210 nan 0.000 0.460 49 G N 0.958 109.185 108.800 -0.955 0.000 2.488 49 G HA2 0.503 4.463 3.960 0.000 0.000 0.301 49 G HA3 0.503 4.463 3.960 0.000 0.000 0.301 49 G C -1.925 172.548 174.900 -0.711 0.000 1.339 49 G CA -0.378 44.137 45.100 -0.974 0.000 0.803 49 G HN 0.211 nan 8.290 nan 0.000 0.482 50 E N -1.416 118.574 120.200 -0.350 0.000 2.412 50 E HA 0.734 5.084 4.350 0.000 0.000 0.279 50 E C -1.877 174.756 176.600 0.056 0.000 0.984 50 E CA -0.990 55.352 56.400 -0.097 0.000 0.788 50 E CB 2.777 32.478 29.700 0.002 0.000 1.277 50 E HN 0.785 nan 8.360 nan 0.000 0.455 51 I N 2.059 122.715 120.570 0.143 0.000 2.752 51 I HA 0.438 4.608 4.170 0.000 0.000 0.295 51 I C -1.649 174.375 176.117 -0.155 0.000 1.219 51 I CA -1.169 60.160 61.300 0.048 0.000 1.030 51 I CB 2.020 40.043 38.000 0.038 0.000 1.259 51 I HN 0.804 nan 8.210 nan 0.000 0.423 52 I N 9.067 129.322 120.570 -0.525 0.000 2.347 52 I HA 0.415 4.585 4.170 0.000 0.000 0.283 52 I C -1.989 173.917 176.117 -0.352 0.000 1.058 52 I CA -2.285 58.501 61.300 -0.856 0.000 1.202 52 I CB 1.433 38.519 38.000 -1.523 0.000 1.386 52 I HN 0.458 nan 8.210 nan 0.000 0.475 53 P HA -0.218 nan 4.420 nan 0.000 0.216 53 P C 1.570 178.829 177.300 -0.069 0.000 1.157 53 P CA 1.664 64.709 63.100 -0.092 0.000 0.880 53 P CB 0.113 31.780 31.700 -0.055 0.000 0.791 54 S N -3.431 112.226 115.700 -0.071 0.000 2.584 54 S HA -0.151 4.319 4.470 0.000 0.000 0.240 54 S C 1.438 176.069 174.600 0.052 0.000 0.975 54 S CA 0.800 58.993 58.200 -0.012 0.000 0.949 54 S CB -1.019 62.181 63.200 0.000 0.000 0.761 54 S HN 0.217 nan 8.310 nan 0.000 0.536 55 Y N -0.105 120.113 120.300 -0.137 0.000 2.450 55 Y HA 0.402 4.952 4.550 0.000 0.000 0.279 55 Y C 1.523 177.367 175.900 -0.093 0.000 1.106 55 Y CA 0.287 58.321 58.100 -0.109 0.000 1.143 55 Y CB 0.439 38.821 38.460 -0.129 0.000 1.328 55 Y HN 0.289 nan 8.280 nan 0.000 0.553 56 G N 1.728 110.487 108.800 -0.068 0.000 2.179 56 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 56 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 56 G C 0.288 175.181 174.900 -0.012 0.000 0.977 56 G CA 0.272 45.326 45.100 -0.077 0.000 0.641 56 G HN 0.411 nan 8.290 nan 0.000 0.533 57 R N 0.825 121.381 120.500 0.093 0.000 2.491 57 R HA 0.649 4.989 4.340 0.000 0.000 0.283 57 R C 0.198 176.543 176.300 0.075 0.000 1.072 57 R CA 0.849 57.040 56.100 0.152 0.000 1.048 57 R CB 0.546 31.017 30.300 0.285 0.000 0.983 57 R HN 1.081 nan 8.270 nan 0.000 0.450 58 A N 4.552 127.416 122.820 0.073 0.000 2.398 58 A HA 0.539 4.859 4.320 0.000 0.000 0.301 58 A C -1.484 176.000 177.584 -0.167 0.000 1.041 58 A CA -0.985 51.014 52.037 -0.062 0.000 0.711 58 A CB 1.339 20.259 19.000 -0.133 0.000 1.240 58 A HN 0.815 nan 8.150 nan 0.000 0.420 59 N N 0.578 119.127 118.700 -0.253 0.000 2.272 59 N HA 0.680 5.420 4.740 0.000 0.000 0.305 59 N C -1.567 173.670 175.510 -0.455 0.000 1.103 59 N CA -0.050 52.912 53.050 -0.146 0.000 0.791 59 N CB 1.638 40.215 38.487 0.150 0.000 1.356 59 N HN 0.584 nan 8.380 nan 0.000 0.486 60 Y N -0.503 119.879 120.300 0.137 0.000 2.630 60 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 60 Y C 0.475 176.496 175.900 0.202 0.000 1.051 60 Y CA -1.234 56.884 58.100 0.031 0.000 1.121 60 Y CB 0.811 39.269 38.460 -0.003 0.000 1.299 60 Y HN 0.427 nan 8.280 nan 0.000 0.498 61 N N 1.270 120.156 118.700 0.311 0.000 2.405 61 N HA 0.036 4.776 4.740 0.000 0.000 0.260 61 N C 0.313 175.994 175.510 0.285 0.000 1.152 61 N CA 0.199 53.503 53.050 0.423 0.000 0.948 61 N CB 0.467 39.191 38.487 0.395 0.000 1.111 61 N HN 0.626 nan 8.380 nan 0.000 0.485 62 E N 2.594 122.949 120.200 0.258 0.000 2.409 62 E HA -0.143 4.207 4.350 0.000 0.000 0.198 62 E C 0.704 177.386 176.600 0.136 0.000 1.024 62 E CA 0.730 57.236 56.400 0.176 0.000 0.861 62 E CB 0.215 30.006 29.700 0.151 0.000 0.788 62 E HN 0.666 nan 8.360 nan 0.000 0.521 63 K N 0.900 121.388 120.400 0.147 0.000 2.166 63 K HA 0.083 4.403 4.320 0.000 0.000 0.201 63 K C 1.643 178.307 176.600 0.106 0.000 1.052 63 K CA 0.302 56.658 56.287 0.116 0.000 0.969 63 K CB 0.032 32.603 32.500 0.119 0.000 0.761 63 K HN 0.208 nan 8.250 nan 0.000 0.459 64 I N 0.126 120.770 120.570 0.123 0.000 2.662 64 I HA 0.168 4.338 4.170 0.000 0.000 0.291 64 I C 0.029 176.193 176.117 0.078 0.000 1.046 64 I CA -0.862 60.501 61.300 0.105 0.000 1.361 64 I CB 0.570 38.645 38.000 0.125 0.000 1.429 64 I HN -0.188 nan 8.210 nan 0.000 0.558 65 Q N 4.411 124.246 119.800 0.058 0.000 2.281 65 Q HA 0.095 4.435 4.340 0.000 0.000 0.267 65 Q C -0.377 175.629 176.000 0.010 0.000 1.053 65 Q CA 0.264 56.086 55.803 0.031 0.000 0.905 65 Q CB 0.472 29.225 28.738 0.025 0.000 1.195 65 Q HN 0.600 nan 8.270 nan 0.000 0.398 66 K N 4.080 124.467 120.400 -0.021 0.000 2.405 66 K HA -0.085 4.235 4.320 0.000 0.000 0.276 66 K C -0.255 176.283 176.600 -0.103 0.000 1.099 66 K CA 0.716 56.950 56.287 -0.087 0.000 1.120 66 K CB 0.259 32.652 32.500 -0.179 0.000 0.877 66 K HN 0.536 nan 8.250 nan 0.000 0.472 67 K N 2.386 122.730 120.400 -0.093 0.000 2.706 67 K HA 0.231 4.551 4.320 0.000 0.000 0.203 67 K C -1.098 175.421 176.600 -0.135 0.000 1.102 67 K CA -0.302 55.929 56.287 -0.093 0.000 1.058 67 K CB 1.414 33.888 32.500 -0.043 0.000 0.779 67 K HN 0.586 nan 8.250 nan 0.000 0.483 68 A N 0.220 122.931 122.820 -0.181 0.000 2.587 68 A HA 0.732 5.052 4.320 0.000 0.000 0.293 68 A C -0.967 176.484 177.584 -0.221 0.000 1.087 68 A CA -0.563 51.358 52.037 -0.193 0.000 0.692 68 A CB 1.803 20.705 19.000 -0.163 0.000 1.291 68 A HN -0.006 nan 8.150 nan 0.000 0.407 69 T N 2.157 116.629 114.554 -0.136 0.000 3.186 69 T HA 0.422 4.772 4.350 0.000 0.000 0.320 69 T C -0.545 174.163 174.700 0.013 0.000 0.955 69 T CA -0.290 61.791 62.100 -0.032 0.000 1.030 69 T CB 0.230 69.041 68.868 -0.095 0.000 1.013 69 T HN 0.531 nan 8.240 nan 0.000 0.454 70 L N 3.414 124.721 121.223 0.139 0.000 2.417 70 L HA 0.718 5.058 4.340 0.000 0.000 0.268 70 L C 0.863 177.764 176.870 0.052 0.000 1.158 70 L CA -0.424 54.418 54.840 0.004 0.000 0.819 70 L CB 0.524 42.569 42.059 -0.024 0.000 1.112 70 L HN 0.758 nan 8.230 nan 0.000 0.458 71 T N -0.792 113.807 114.554 0.075 0.000 2.853 71 T HA 0.773 5.123 4.350 0.000 0.000 0.311 71 T C -1.030 173.785 174.700 0.192 0.000 1.307 71 T CA -0.818 61.344 62.100 0.104 0.000 1.019 71 T CB 2.042 70.954 68.868 0.073 0.000 1.264 71 T HN 0.793 nan 8.240 nan 0.000 0.497 72 A N 1.141 124.055 122.820 0.156 0.000 2.398 72 A HA 0.656 4.976 4.320 0.000 0.000 0.301 72 A C -0.811 176.873 177.584 0.167 0.000 1.041 72 A CA -0.711 51.433 52.037 0.177 0.000 0.711 72 A CB 1.461 20.506 19.000 0.076 0.000 1.240 72 A HN 0.929 nan 8.150 nan 0.000 0.420 73 D N 3.271 123.828 120.400 0.261 0.000 2.453 73 D HA 0.093 4.733 4.640 0.000 0.000 0.223 73 D C 0.770 177.129 176.300 0.099 0.000 1.183 73 D CA -0.230 53.882 54.000 0.188 0.000 0.933 73 D CB 0.529 41.513 40.800 0.306 0.000 1.038 73 D HN 0.506 nan 8.370 nan 0.000 0.513 74 K N 1.438 121.868 120.400 0.050 0.000 2.031 74 K HA -0.297 4.023 4.320 0.000 0.000 0.228 74 K C 1.942 178.556 176.600 0.024 0.000 1.050 74 K CA 2.216 58.516 56.287 0.023 0.000 0.980 74 K CB -0.947 31.556 32.500 0.005 0.000 0.738 74 K HN 0.513 nan 8.250 nan 0.000 0.451 75 S N 1.189 116.904 115.700 0.026 0.000 2.335 75 S HA -0.133 4.337 4.470 0.000 0.000 0.216 75 S C 2.163 176.779 174.600 0.026 0.000 1.032 75 S CA 1.906 60.118 58.200 0.021 0.000 1.000 75 S CB -0.748 62.462 63.200 0.018 0.000 0.928 75 S HN 0.427 nan 8.310 nan 0.000 0.434 76 S N 1.035 116.762 115.700 0.046 0.000 2.584 76 S HA 0.082 4.552 4.470 0.000 0.000 0.240 76 S C 0.716 175.338 174.600 0.036 0.000 0.975 76 S CA 0.620 58.850 58.200 0.051 0.000 0.949 76 S CB -1.217 62.036 63.200 0.090 0.000 0.761 76 S HN 0.681 nan 8.310 nan 0.000 0.536 77 S N 0.865 116.580 115.700 0.026 0.000 3.559 77 S HA -0.127 4.343 4.470 0.000 0.000 0.369 77 S C 0.007 174.589 174.600 -0.030 0.000 0.987 77 S CA 0.992 59.190 58.200 -0.003 0.000 1.187 77 S CB -2.010 61.177 63.200 -0.022 0.000 0.914 77 S HN 0.817 nan 8.310 nan 0.000 0.480 78 T N 1.399 115.937 114.554 -0.026 0.000 2.861 78 T HA 0.711 5.061 4.350 0.000 0.000 0.287 78 T C -0.055 174.455 174.700 -0.316 0.000 1.003 78 T CA 0.002 61.974 62.100 -0.214 0.000 0.977 78 T CB 1.908 70.596 68.868 -0.300 0.000 0.996 78 T HN 0.510 nan 8.240 nan 0.000 0.448 79 A N 2.777 125.384 122.820 -0.355 0.000 2.304 79 A HA 0.846 5.166 4.320 0.000 0.000 0.323 79 A C -1.137 176.259 177.584 -0.313 0.000 1.195 79 A CA -0.586 51.385 52.037 -0.111 0.000 0.826 79 A CB 0.248 19.352 19.000 0.174 0.000 1.184 79 A HN 0.703 nan 8.150 nan 0.000 0.496 80 F N 1.392 121.398 119.950 0.094 0.000 2.482 80 F HA 0.598 5.125 4.527 0.000 0.000 0.331 80 F C 0.151 175.765 175.800 -0.310 0.000 1.115 80 F CA -0.498 57.461 58.000 -0.069 0.000 0.955 80 F CB 2.189 41.150 39.000 -0.065 0.000 1.136 80 F HN 0.568 nan 8.300 nan 0.000 0.452 81 M N 3.261 122.590 119.600 -0.450 0.000 2.227 81 M HA 0.447 4.927 4.480 0.000 0.000 0.335 81 M C -1.105 174.969 176.300 -0.377 0.000 1.053 81 M CA -0.793 54.098 55.300 -0.680 0.000 0.973 81 M CB 1.453 33.216 32.600 -1.395 0.000 1.623 81 M HN 0.615 nan 8.290 nan 0.000 0.434 82 Q N 5.469 125.106 119.800 -0.271 0.000 2.466 82 Q HA 0.423 4.763 4.340 0.000 0.000 0.242 82 Q C -1.851 174.023 176.000 -0.210 0.000 1.046 82 Q CA -0.012 55.674 55.803 -0.195 0.000 0.841 82 Q CB 0.340 28.998 28.738 -0.133 0.000 1.193 82 Q HN 0.831 nan 8.270 nan 0.000 0.508 83 L N 2.997 124.079 121.223 -0.235 0.000 2.302 83 L HA 0.391 4.731 4.340 0.000 0.000 0.285 83 L C 0.380 177.168 176.870 -0.138 0.000 1.090 83 L CA -0.583 54.128 54.840 -0.215 0.000 0.866 83 L CB 0.294 42.176 42.059 -0.296 0.000 1.244 83 L HN 0.603 nan 8.230 nan 0.000 0.435 84 S N 1.026 116.659 115.700 -0.112 0.000 2.707 84 S HA 0.365 4.835 4.470 0.000 0.000 0.276 84 S C 0.528 175.094 174.600 -0.056 0.000 1.179 84 S CA -0.581 57.572 58.200 -0.078 0.000 0.992 84 S CB 1.484 64.639 63.200 -0.076 0.000 1.030 84 S HN 0.545 nan 8.310 nan 0.000 0.554 85 S N 0.665 116.341 115.700 -0.040 0.000 3.231 85 S HA -0.115 4.355 4.470 0.000 0.000 0.334 85 S C 0.107 174.698 174.600 -0.013 0.000 0.910 85 S CA 0.381 58.566 58.200 -0.024 0.000 1.342 85 S CB -1.959 61.226 63.200 -0.024 0.000 0.950 85 S HN 0.561 nan 8.310 nan 0.000 0.526 86 L N 1.068 122.288 121.223 -0.006 0.000 2.469 86 L HA 0.761 5.101 4.340 0.000 0.000 0.253 86 L C 0.971 177.856 176.870 0.025 0.000 1.143 86 L CA -0.484 54.363 54.840 0.013 0.000 0.804 86 L CB 1.055 43.126 42.059 0.019 0.000 1.214 86 L HN 0.591 nan 8.230 nan 0.000 0.476 87 T N -4.389 110.188 114.554 0.040 0.000 2.802 87 T HA 0.143 4.493 4.350 0.000 0.000 0.311 87 T C 0.702 175.434 174.700 0.054 0.000 1.405 87 T CA -0.112 62.013 62.100 0.041 0.000 1.016 87 T CB 1.241 70.131 68.868 0.035 0.000 1.352 87 T HN 0.664 nan 8.240 nan 0.000 0.498 88 S N 0.705 116.436 115.700 0.052 0.000 2.409 88 S HA -0.298 4.172 4.470 0.000 0.000 0.237 88 S C 1.378 176.011 174.600 0.055 0.000 1.060 88 S CA 2.156 60.390 58.200 0.057 0.000 1.052 88 S CB -1.067 62.164 63.200 0.051 0.000 0.871 88 S HN 0.841 nan 8.310 nan 0.000 0.465 89 E N 1.175 121.406 120.200 0.053 0.000 2.204 89 E HA -0.115 4.235 4.350 0.000 0.000 0.195 89 E C 1.392 178.034 176.600 0.071 0.000 0.990 89 E CA 1.186 57.619 56.400 0.055 0.000 0.821 89 E CB -0.249 29.485 29.700 0.056 0.000 0.750 89 E HN 0.671 nan 8.360 nan 0.000 0.477 90 D N 0.748 121.202 120.400 0.090 0.000 2.347 90 D HA -0.009 4.631 4.640 0.000 0.000 0.215 90 D C 0.195 176.597 176.300 0.170 0.000 0.976 90 D CA 0.368 54.457 54.000 0.147 0.000 0.884 90 D CB 0.076 40.957 40.800 0.134 0.000 0.915 90 D HN -0.094 nan 8.370 nan 0.000 0.526 91 S N 0.716 116.476 115.700 0.100 0.000 2.506 91 S HA 0.410 4.880 4.470 0.000 0.000 0.291 91 S C 0.336 174.931 174.600 -0.008 0.000 1.230 91 S CA -0.220 58.025 58.200 0.074 0.000 1.107 91 S CB 0.644 63.879 63.200 0.058 0.000 0.942 91 S HN 0.364 nan 8.310 nan 0.000 0.502 92 A N 3.470 126.248 122.820 -0.070 0.000 2.457 92 A HA 0.636 4.956 4.320 0.000 0.000 0.305 92 A C -1.329 176.056 177.584 -0.330 0.000 1.110 92 A CA -0.700 51.198 52.037 -0.232 0.000 0.616 92 A CB 0.571 19.368 19.000 -0.338 0.000 1.371 92 A HN 0.472 nan 8.150 nan 0.000 0.525 93 V N 0.845 120.532 119.914 -0.379 0.000 2.407 93 V HA 0.470 4.590 4.120 0.000 0.000 0.278 93 V C -1.297 174.461 176.094 -0.560 0.000 1.037 93 V CA 0.026 62.093 62.300 -0.390 0.000 0.900 93 V CB 0.625 32.226 31.823 -0.370 0.000 0.983 93 V HN 0.613 nan 8.190 nan 0.000 0.459 94 Y N 4.530 124.711 120.300 -0.198 0.000 2.328 94 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 94 Y C -0.179 175.656 175.900 -0.108 0.000 0.966 94 Y CA -0.520 57.560 58.100 -0.033 0.000 1.136 94 Y CB 1.110 39.641 38.460 0.118 0.000 1.170 94 Y HN 0.526 nan 8.280 nan 0.000 0.470 95 Y N 1.490 121.971 120.300 0.302 0.000 2.519 95 Y HA 0.634 5.184 4.550 0.000 0.000 0.324 95 Y C 0.149 175.987 175.900 -0.103 0.000 1.214 95 Y CA -1.330 56.878 58.100 0.180 0.000 1.260 95 Y CB 1.434 40.120 38.460 0.377 0.000 1.311 95 Y HN 0.651 nan 8.280 nan 0.000 0.505 96 c N 0.183 118.663 118.600 -0.201 0.000 2.642 96 c HA 0.975 5.545 4.570 0.000 0.000 0.344 96 c C -0.570 173.178 174.090 -0.569 0.000 1.110 96 c CA -0.937 54.876 56.329 -0.860 0.000 1.298 96 c CB 0.092 41.737 42.510 -1.441 0.000 1.827 96 c HN 1.025 nan 8.230 nan 0.000 0.467 97 A N 3.574 125.947 122.820 -0.747 0.000 2.386 97 A HA 0.942 5.262 4.320 0.000 0.000 0.308 97 A C -0.646 176.694 177.584 -0.407 0.000 1.128 97 A CA -0.747 50.864 52.037 -0.709 0.000 0.789 97 A CB 1.375 19.473 19.000 -1.505 0.000 1.325 97 A HN 1.059 nan 8.150 nan 0.000 0.437 98 R N 1.125 121.501 120.500 -0.207 0.000 2.393 98 R HA 0.389 4.729 4.340 0.000 0.000 0.310 98 R C -1.113 175.233 176.300 0.077 0.000 0.968 98 R CA -0.232 55.857 56.100 -0.017 0.000 0.867 98 R CB 1.001 31.305 30.300 0.008 0.000 1.124 98 R HN 0.796 nan 8.270 nan 0.000 0.450 99 E N 4.231 124.552 120.200 0.201 0.000 2.165 99 E HA 0.168 4.518 4.350 0.000 0.000 0.266 99 E C 0.026 176.725 176.600 0.165 0.000 0.889 99 E CA -0.601 55.892 56.400 0.155 0.000 0.756 99 E CB 1.060 30.904 29.700 0.241 0.000 1.131 99 E HN 0.527 nan 8.360 nan 0.000 0.411 100 R N 2.126 122.637 120.500 0.019 0.000 2.339 100 R HA 0.016 4.356 4.340 0.000 0.000 0.199 100 R C 1.118 177.452 176.300 0.057 0.000 1.018 100 R CA 0.839 56.980 56.100 0.070 0.000 1.036 100 R CB -0.224 30.084 30.300 0.012 0.000 0.899 100 R HN 0.843 nan 8.270 nan 0.000 0.473 101 G N 1.790 110.601 108.800 0.019 0.000 2.157 101 G HA2 -0.259 3.701 3.960 0.000 0.000 0.239 101 G HA3 -0.259 3.701 3.960 0.000 0.000 0.239 101 G C 0.095 174.910 174.900 -0.143 0.000 0.982 101 G CA 0.402 45.502 45.100 -0.001 0.000 0.650 101 G HN 0.485 nan 8.290 nan 0.000 0.527 102 D N -0.726 119.515 120.400 -0.265 0.000 2.395 102 D HA 0.452 5.092 4.640 0.000 0.000 0.213 102 D C 1.794 177.878 176.300 -0.360 0.000 1.110 102 D CA 0.802 54.632 54.000 -0.283 0.000 0.835 102 D CB -0.082 40.563 40.800 -0.258 0.000 0.965 102 D HN 1.498 nan 8.370 nan 0.000 0.505 103 G N 0.044 108.588 108.800 -0.427 0.000 2.397 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.211 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.211 103 G C 0.114 174.707 174.900 -0.512 0.000 1.077 103 G CA -0.091 44.768 45.100 -0.402 0.000 0.649 103 G HN 0.472 nan 8.290 nan 0.000 0.511 104 Y N 0.173 120.292 120.300 -0.302 0.000 2.374 104 Y HA 0.755 5.305 4.550 0.000 0.000 0.322 104 Y C 0.074 175.790 175.900 -0.306 0.000 1.275 104 Y CA -2.509 55.373 58.100 -0.363 0.000 1.307 104 Y CB 0.546 38.909 38.460 -0.161 0.000 1.282 104 Y HN 0.072 nan 8.280 nan 0.000 0.509 105 F N 1.654 121.633 119.950 0.048 0.000 2.377 105 F HA 0.494 5.021 4.527 0.000 0.000 0.360 105 F C 1.266 177.142 175.800 0.127 0.000 1.147 105 F CA -0.540 57.382 58.000 -0.130 0.000 1.170 105 F CB 0.875 39.619 39.000 -0.427 0.000 1.339 105 F HN 0.904 nan 8.300 nan 0.000 0.552 106 A N 2.975 126.004 122.820 0.349 0.000 1.842 106 A HA -0.108 4.212 4.320 0.000 0.000 0.217 106 A C 0.722 178.472 177.584 0.276 0.000 1.206 106 A CA 1.438 53.687 52.037 0.353 0.000 0.630 106 A CB -0.319 18.860 19.000 0.298 0.000 0.839 106 A HN 0.443 nan 8.150 nan 0.000 0.447 107 V N -1.885 118.139 119.914 0.183 0.000 2.680 107 V HA 0.597 4.717 4.120 0.000 0.000 0.309 107 V C -1.479 174.679 176.094 0.105 0.000 1.052 107 V CA -1.081 61.337 62.300 0.197 0.000 0.908 107 V CB 1.587 33.487 31.823 0.128 0.000 1.001 107 V HN 0.567 nan 8.190 nan 0.000 0.431 108 W N 2.994 124.279 121.300 -0.024 0.000 2.594 108 W HA 0.820 5.480 4.660 0.000 0.000 0.365 108 W C 0.705 177.208 176.519 -0.027 0.000 1.196 108 W CA 0.082 57.385 57.345 -0.070 0.000 1.258 108 W CB 1.085 30.459 29.460 -0.144 0.000 1.405 108 W HN 0.805 nan 8.180 nan 0.000 0.640 109 G N -0.488 108.482 108.800 0.283 0.000 2.568 109 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 109 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 109 G C 0.243 175.318 174.900 0.292 0.000 1.347 109 G CA -0.175 45.043 45.100 0.196 0.000 1.039 109 G HN 0.639 nan 8.290 nan 0.000 0.523 110 A N -1.726 121.205 122.820 0.185 0.000 2.072 110 A HA 0.537 4.857 4.320 0.000 0.000 0.216 110 A C 1.439 179.116 177.584 0.154 0.000 1.156 110 A CA 1.472 53.609 52.037 0.168 0.000 0.701 110 A CB -0.798 18.247 19.000 0.074 0.000 0.816 110 A HN 2.543 nan 8.150 nan 0.000 0.458 111 G N -1.785 107.052 108.800 0.063 0.000 2.895 111 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 111 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 111 G C -0.407 174.416 174.900 -0.127 0.000 1.108 111 G CA -0.298 44.655 45.100 -0.244 0.000 0.761 111 G HN 0.545 nan 8.290 nan 0.000 0.611 112 T N 2.853 117.367 114.554 -0.066 0.000 2.801 112 T HA 0.545 4.895 4.350 0.000 0.000 0.306 112 T C 0.771 175.477 174.700 0.009 0.000 1.020 112 T CA 0.062 62.167 62.100 0.009 0.000 0.948 112 T CB 1.008 69.931 68.868 0.091 0.000 0.962 112 T HN 0.745 nan 8.240 nan 0.000 0.465 113 T N 3.908 118.438 114.554 -0.040 0.000 2.817 113 T HA 0.273 4.623 4.350 0.000 0.000 0.295 113 T C 0.167 174.878 174.700 0.019 0.000 0.958 113 T CA -0.074 62.001 62.100 -0.043 0.000 1.157 113 T CB 0.163 68.987 68.868 -0.074 0.000 0.898 113 T HN 0.277 nan 8.240 nan 0.000 0.536 114 V N 4.812 124.769 119.914 0.071 0.000 2.448 114 V HA 0.468 4.588 4.120 0.000 0.000 0.295 114 V C 0.164 176.303 176.094 0.075 0.000 1.025 114 V CA -0.784 61.583 62.300 0.111 0.000 0.859 114 V CB 2.118 34.089 31.823 0.247 0.000 0.988 114 V HN 0.937 nan 8.190 nan 0.000 0.431 115 T N 3.972 118.560 114.554 0.056 0.000 2.815 115 T HA 0.456 4.806 4.350 0.000 0.000 0.289 115 T C -0.382 174.376 174.700 0.097 0.000 1.000 115 T CA -0.438 61.696 62.100 0.057 0.000 0.958 115 T CB 1.539 70.404 68.868 -0.006 0.000 0.944 115 T HN 0.294 nan 8.240 nan 0.000 0.442 116 V N 3.452 123.428 119.914 0.102 0.000 2.334 116 V HA 0.668 4.788 4.120 0.000 0.000 0.267 116 V C 0.290 176.457 176.094 0.121 0.000 1.040 116 V CA -0.128 62.232 62.300 0.099 0.000 0.866 116 V CB 0.610 32.480 31.823 0.078 0.000 1.019 116 V HN 0.957 nan 8.190 nan 0.000 0.468 117 S N 2.973 118.759 115.700 0.143 0.000 2.625 117 S HA 0.469 4.939 4.470 0.000 0.000 0.271 117 S C 0.858 175.509 174.600 0.086 0.000 1.161 117 S CA 0.070 58.356 58.200 0.144 0.000 0.820 117 S CB 2.273 65.645 63.200 0.286 0.000 1.137 117 S HN 0.541 nan 8.310 nan 0.000 0.470 118 S N 1.157 116.874 115.700 0.027 0.000 2.439 118 S HA 0.342 4.812 4.470 0.000 0.000 0.224 118 S C 1.248 175.814 174.600 -0.058 0.000 1.029 118 S CA 0.395 58.587 58.200 -0.012 0.000 0.946 118 S CB -0.609 62.575 63.200 -0.028 0.000 0.797 118 S HN 1.034 nan 8.310 nan 0.000 0.504 119 A N 2.892 125.621 122.820 -0.151 0.000 2.422 119 A HA 0.177 4.497 4.320 0.000 0.000 0.278 119 A C 0.508 177.980 177.584 -0.187 0.000 1.181 119 A CA 0.285 52.133 52.037 -0.315 0.000 0.866 119 A CB -0.131 18.361 19.000 -0.846 0.000 1.113 119 A HN 0.564 nan 8.150 nan 0.000 0.523 120 K N -1.197 119.070 120.400 -0.221 0.000 2.267 120 K HA 0.566 4.886 4.320 0.000 0.000 0.246 120 K C -1.030 175.612 176.600 0.070 0.000 0.954 120 K CA -0.515 55.745 56.287 -0.046 0.000 0.824 120 K CB 1.267 33.741 32.500 -0.044 0.000 1.167 120 K HN 0.364 nan 8.250 nan 0.000 0.431 121 T N 2.448 117.101 114.554 0.166 0.000 2.754 121 T HA 0.072 4.422 4.350 0.000 0.000 0.282 121 T C -0.568 174.248 174.700 0.193 0.000 0.923 121 T CA 0.050 62.311 62.100 0.269 0.000 1.164 121 T CB -0.070 68.934 68.868 0.227 0.000 0.873 121 T HN 0.511 nan 8.240 nan 0.000 0.537 122 T N 7.621 122.306 114.554 0.218 0.000 2.801 122 T HA 0.349 4.699 4.350 0.000 0.000 0.306 122 T C -2.133 172.568 174.700 0.002 0.000 1.020 122 T CA -1.420 60.740 62.100 0.100 0.000 0.948 122 T CB 1.075 69.993 68.868 0.082 0.000 0.962 122 T HN 0.350 nan 8.240 nan 0.000 0.465 123 P HA 0.159 nan 4.420 nan 0.000 0.270 123 P C -2.437 174.763 177.300 -0.165 0.000 1.227 123 P CA -1.112 61.848 63.100 -0.234 0.000 0.788 123 P CB 0.032 31.681 31.700 -0.085 0.000 0.926 124 P HA 0.168 nan 4.420 nan 0.000 0.318 124 P C -0.653 176.594 177.300 -0.089 0.000 1.309 124 P CA -0.228 62.838 63.100 -0.058 0.000 0.736 124 P CB 0.578 32.206 31.700 -0.119 0.000 1.440 125 S N -1.290 114.326 115.700 -0.140 0.000 2.619 125 S HA 0.385 4.855 4.470 0.000 0.000 0.280 125 S C -0.822 173.465 174.600 -0.522 0.000 1.150 125 S CA -0.528 57.470 58.200 -0.338 0.000 0.978 125 S CB 1.221 64.196 63.200 -0.376 0.000 1.041 125 S HN 0.173 nan 8.310 nan 0.000 0.485 126 V N 4.417 124.024 119.914 -0.512 0.000 2.326 126 V HA 0.473 4.593 4.120 0.000 0.000 0.281 126 V C -1.472 174.430 176.094 -0.320 0.000 1.015 126 V CA -0.592 61.483 62.300 -0.375 0.000 0.823 126 V CB 0.103 31.813 31.823 -0.187 0.000 1.009 126 V HN 0.800 nan 8.190 nan 0.000 0.436 127 Y N 5.061 125.387 120.300 0.044 0.000 2.409 127 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 127 Y C -2.196 173.746 175.900 0.071 0.000 1.033 127 Y CA -3.334 54.797 58.100 0.052 0.000 1.094 127 Y CB 1.214 39.705 38.460 0.052 0.000 1.210 127 Y HN 0.418 nan 8.280 nan 0.000 0.456 128 P HA 0.343 nan 4.420 nan 0.000 0.275 128 P C -0.962 176.451 177.300 0.189 0.000 1.266 128 P CA -0.349 62.870 63.100 0.198 0.000 0.793 128 P CB 0.753 32.565 31.700 0.187 0.000 1.074 129 L N -0.033 121.296 121.223 0.176 0.000 2.563 129 L HA 0.545 4.885 4.340 0.000 0.000 0.259 129 L C -0.562 176.375 176.870 0.112 0.000 1.034 129 L CA -0.550 54.372 54.840 0.135 0.000 0.899 129 L CB 1.121 43.255 42.059 0.125 0.000 1.159 129 L HN 0.327 nan 8.230 nan 0.000 0.456 130 A N 3.035 125.940 122.820 0.143 0.000 2.324 130 A HA 0.935 5.255 4.320 0.000 0.000 0.330 130 A C -2.420 175.252 177.584 0.147 0.000 1.165 130 A CA -1.391 50.762 52.037 0.194 0.000 0.813 130 A CB 0.601 19.792 19.000 0.320 0.000 1.197 130 A HN 0.366 nan 8.150 nan 0.000 0.484 131 P HA 0.255 nan 4.420 nan 0.000 0.269 131 P C 0.470 177.835 177.300 0.107 0.000 1.211 131 P CA 0.204 63.368 63.100 0.107 0.000 0.781 131 P CB 0.461 32.233 31.700 0.118 0.000 0.877 132 G N 0.025 108.868 108.800 0.073 0.000 2.432 132 G HA2 0.139 4.099 3.960 0.000 0.000 0.257 132 G HA3 0.139 4.099 3.960 0.000 0.000 0.257 132 G C 0.821 175.756 174.900 0.057 0.000 1.238 132 G CA -0.271 44.865 45.100 0.059 0.000 0.838 132 G HN 0.452 nan 8.290 nan 0.000 0.547 133 S N 0.911 116.640 115.700 0.049 0.000 2.889 133 S HA 0.133 4.603 4.470 0.000 0.000 0.235 133 S C 1.692 176.310 174.600 0.030 0.000 0.978 133 S CA 0.876 59.099 58.200 0.038 0.000 1.010 133 S CB -0.370 62.846 63.200 0.026 0.000 0.799 133 S HN 0.908 nan 8.310 nan 0.000 0.534 134 A N -0.411 122.428 122.820 0.032 0.000 2.600 134 A HA 0.724 5.044 4.320 0.000 0.000 0.252 134 A C 0.604 178.204 177.584 0.027 0.000 1.200 134 A CA 0.260 52.312 52.037 0.025 0.000 0.981 134 A CB 0.318 19.330 19.000 0.020 0.000 1.207 134 A HN 0.567 nan 8.150 nan 0.000 0.577 135 A N 1.897 124.738 122.820 0.034 0.000 2.252 135 A HA 0.547 4.867 4.320 0.000 0.000 0.309 135 A C 0.688 178.295 177.584 0.038 0.000 1.285 135 A CA -0.637 51.420 52.037 0.034 0.000 0.900 135 A CB 0.184 19.206 19.000 0.036 0.000 1.157 135 A HN 0.471 nan 8.150 nan 0.000 0.536 136 Q N 1.578 121.396 119.800 0.030 0.000 3.026 136 Q HA 0.327 4.667 4.340 0.000 0.000 0.195 136 Q C 0.055 176.076 176.000 0.035 0.000 1.160 136 Q CA 0.516 56.337 55.803 0.030 0.000 1.225 136 Q CB -0.087 28.665 28.738 0.022 0.000 1.328 136 Q HN 0.748 nan 8.270 nan 0.000 0.696 137 T N -1.301 113.273 114.554 0.033 0.000 2.827 137 T HA 0.435 4.785 4.350 0.000 0.000 0.328 137 T C -1.391 173.325 174.700 0.027 0.000 1.598 137 T CA -0.190 61.931 62.100 0.034 0.000 1.043 137 T CB 1.048 69.949 68.868 0.055 0.000 1.447 137 T HN 0.950 nan 8.240 nan 0.000 0.491 138 N N 0.074 118.786 118.700 0.021 0.000 3.061 138 N HA 0.460 5.200 4.740 0.000 0.000 0.346 138 N C 1.621 177.140 175.510 0.015 0.000 1.392 138 N CA 0.037 53.096 53.050 0.015 0.000 0.762 138 N CB 0.269 38.761 38.487 0.009 0.000 1.367 138 N HN 0.527 nan 8.380 nan 0.000 0.607 139 S N -1.310 114.396 115.700 0.009 0.000 2.413 139 S HA -0.161 4.309 4.470 0.000 0.000 0.237 139 S C 0.775 175.376 174.600 0.002 0.000 1.044 139 S CA 0.985 59.189 58.200 0.007 0.000 1.024 139 S CB -0.541 62.660 63.200 0.001 0.000 0.829 139 S HN 0.486 nan 8.310 nan 0.000 0.475 140 M N 0.778 120.373 119.600 -0.008 0.000 2.654 140 M HA 0.695 5.175 4.480 0.000 0.000 0.310 140 M C -0.637 175.644 176.300 -0.032 0.000 1.211 140 M CA -0.939 54.343 55.300 -0.029 0.000 0.947 140 M CB 1.718 34.291 32.600 -0.044 0.000 1.647 140 M HN 0.103 nan 8.290 nan 0.000 0.481 141 V N 1.146 121.015 119.914 -0.075 0.000 2.711 141 V HA 0.514 4.634 4.120 0.000 0.000 0.304 141 V C -1.090 174.879 176.094 -0.208 0.000 1.097 141 V CA -0.229 62.010 62.300 -0.102 0.000 0.906 141 V CB 2.259 34.043 31.823 -0.065 0.000 1.015 141 V HN 0.921 nan 8.190 nan 0.000 0.427 142 T N 8.603 123.047 114.554 -0.184 0.000 2.753 142 T HA 0.615 4.965 4.350 0.000 0.000 0.297 142 T C -0.193 174.347 174.700 -0.268 0.000 0.981 142 T CA -0.091 61.875 62.100 -0.223 0.000 0.956 142 T CB 0.437 69.230 68.868 -0.126 0.000 0.936 142 T HN 0.541 nan 8.240 nan 0.000 0.463 143 L N 2.048 123.032 121.223 -0.398 0.000 2.304 143 L HA 0.984 5.324 4.340 0.000 0.000 0.268 143 L C 0.712 177.416 176.870 -0.277 0.000 1.010 143 L CA -1.008 53.608 54.840 -0.373 0.000 0.813 143 L CB 1.907 43.614 42.059 -0.587 0.000 1.315 143 L HN 0.791 nan 8.230 nan 0.000 0.445 144 G N -0.659 108.126 108.800 -0.025 0.000 2.466 144 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 144 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 144 G C -1.843 173.299 174.900 0.403 0.000 1.460 144 G CA -0.475 44.770 45.100 0.241 0.000 0.791 144 G HN 0.902 nan 8.290 nan 0.000 0.505 145 c N -0.191 118.687 118.600 0.464 0.000 2.547 145 c HA 0.838 5.408 4.570 0.000 0.000 0.313 145 c C -0.401 173.792 174.090 0.173 0.000 1.191 145 c CA -1.200 55.271 56.329 0.237 0.000 1.474 145 c CB 0.539 43.096 42.510 0.078 0.000 2.081 145 c HN 1.146 nan 8.230 nan 0.000 0.476 146 L N 4.506 125.813 121.223 0.140 0.000 2.260 146 L HA 0.670 5.010 4.340 0.000 0.000 0.289 146 L C -0.393 176.501 176.870 0.040 0.000 1.057 146 L CA -0.025 54.889 54.840 0.123 0.000 0.811 146 L CB 0.982 43.144 42.059 0.172 0.000 1.184 146 L HN 0.703 nan 8.230 nan 0.000 0.429 147 V N 6.636 126.595 119.914 0.075 0.000 2.304 147 V HA 0.446 4.566 4.120 0.000 0.000 0.269 147 V C 0.109 176.320 176.094 0.195 0.000 1.036 147 V CA -0.494 61.850 62.300 0.073 0.000 0.840 147 V CB 0.417 32.289 31.823 0.081 0.000 1.036 147 V HN 0.901 nan 8.190 nan 0.000 0.466 148 K N 2.561 123.027 120.400 0.110 0.000 2.433 148 K HA 0.834 5.154 4.320 0.000 0.000 0.252 148 K C 0.511 177.168 176.600 0.096 0.000 1.015 148 K CA -0.344 56.014 56.287 0.119 0.000 0.860 148 K CB 2.024 34.585 32.500 0.102 0.000 1.359 148 K HN 0.776 nan 8.250 nan 0.000 0.452 149 G N 0.803 109.618 108.800 0.026 0.000 2.246 149 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 149 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 149 G C -0.638 174.295 174.900 0.055 0.000 1.055 149 G CA 1.064 46.173 45.100 0.015 0.000 0.851 149 G HN 0.770 nan 8.290 nan 0.000 0.500 150 Y N -2.179 118.152 120.300 0.051 0.000 2.621 150 Y HA 0.892 5.442 4.550 0.000 0.000 0.334 150 Y C -0.474 175.563 175.900 0.228 0.000 1.074 150 Y CA -3.314 54.804 58.100 0.030 0.000 1.149 150 Y CB 1.484 39.884 38.460 -0.100 0.000 1.302 150 Y HN 0.562 nan 8.280 nan 0.000 0.501 151 F N 2.329 122.480 119.950 0.336 0.000 2.680 151 F HA 0.532 5.059 4.527 0.000 0.000 0.315 151 F C -3.168 172.888 175.800 0.426 0.000 1.099 151 F CA -1.535 56.652 58.000 0.311 0.000 1.033 151 F CB 2.050 41.055 39.000 0.008 0.000 1.285 151 F HN 0.513 nan 8.300 nan 0.000 0.457 152 P HA 0.292 nan 4.420 nan 0.000 0.304 152 P C -1.085 176.288 177.300 0.123 0.000 1.310 152 P CA -0.297 62.488 63.100 -0.525 0.000 0.796 152 P CB 1.455 32.756 31.700 -0.665 0.000 1.297 153 E N 0.286 120.535 120.200 0.082 0.000 2.409 153 E HA 0.192 4.542 4.350 0.000 0.000 0.257 153 E C -1.786 174.771 176.600 -0.073 0.000 1.150 153 E CA -0.870 55.552 56.400 0.037 0.000 0.942 153 E CB -0.236 29.365 29.700 -0.164 0.000 0.979 153 E HN 0.436 nan 8.360 nan 0.000 0.447 154 P HA 0.356 nan 4.420 nan 0.000 0.309 154 P C -1.032 176.185 177.300 -0.139 0.000 1.302 154 P CA -0.581 62.464 63.100 -0.092 0.000 0.835 154 P CB 1.372 33.013 31.700 -0.099 0.000 1.324 155 V N -4.869 114.960 119.914 -0.142 0.000 2.733 155 V HA 0.575 4.695 4.120 0.000 0.000 0.306 155 V C -0.603 175.415 176.094 -0.127 0.000 1.084 155 V CA -0.409 61.775 62.300 -0.194 0.000 0.905 155 V CB 1.297 32.876 31.823 -0.407 0.000 1.010 155 V HN 0.407 nan 8.190 nan 0.000 0.424 156 T N 4.304 118.789 114.554 -0.115 0.000 2.929 156 T HA 0.508 4.858 4.350 0.000 0.000 0.331 156 T C -0.240 174.395 174.700 -0.107 0.000 1.120 156 T CA -0.109 61.937 62.100 -0.089 0.000 0.973 156 T CB 0.691 69.515 68.868 -0.074 0.000 1.036 156 T HN 0.692 nan 8.240 nan 0.000 0.502 157 V N 5.243 125.095 119.914 -0.103 0.000 2.383 157 V HA 0.572 4.692 4.120 0.000 0.000 0.275 157 V C 0.814 176.808 176.094 -0.167 0.000 1.036 157 V CA -0.648 61.554 62.300 -0.163 0.000 0.889 157 V CB 1.129 32.872 31.823 -0.134 0.000 0.985 157 V HN 0.960 nan 8.190 nan 0.000 0.459 158 T N 0.849 115.241 114.554 -0.270 0.000 2.926 158 T HA 0.713 5.063 4.350 0.000 0.000 0.289 158 T C -1.335 173.096 174.700 -0.449 0.000 1.054 158 T CA -0.789 61.191 62.100 -0.200 0.000 1.015 158 T CB 1.806 70.618 68.868 -0.094 0.000 1.167 158 T HN 0.435 nan 8.240 nan 0.000 0.526 159 W N 1.030 122.314 121.300 -0.027 0.000 2.475 159 W HA 0.562 5.222 4.660 0.000 0.000 0.320 159 W C -0.085 176.422 176.519 -0.019 0.000 1.022 159 W CA -0.484 56.845 57.345 -0.027 0.000 1.240 159 W CB 0.787 30.221 29.460 -0.044 0.000 1.328 159 W HN 0.815 nan 8.180 nan 0.000 0.439 160 N N 2.291 121.078 118.700 0.145 0.000 2.756 160 N HA -0.226 4.514 4.740 0.000 0.000 0.248 160 N C 0.209 175.749 175.510 0.050 0.000 1.062 160 N CA 1.546 54.655 53.050 0.098 0.000 0.696 160 N CB -1.600 36.960 38.487 0.122 0.000 0.946 160 N HN 0.570 nan 8.380 nan 0.000 0.548 161 S N -2.822 112.883 115.700 0.008 0.000 3.476 161 S HA -0.195 4.275 4.470 0.000 0.000 0.309 161 S C 1.428 176.033 174.600 0.008 0.000 1.222 161 S CA 1.931 60.127 58.200 -0.005 0.000 0.922 161 S CB -1.487 61.714 63.200 0.002 0.000 1.023 161 S HN 1.652 nan 8.310 nan 0.000 0.591 162 G N -0.175 108.642 108.800 0.028 0.000 2.258 162 G HA2 -0.356 3.604 3.960 0.000 0.000 0.233 162 G HA3 -0.356 3.604 3.960 0.000 0.000 0.233 162 G C 1.067 175.996 174.900 0.049 0.000 1.006 162 G CA 0.961 46.085 45.100 0.039 0.000 0.620 162 G HN 1.679 nan 8.290 nan 0.000 0.511 163 S N -0.576 115.152 115.700 0.047 0.000 2.402 163 S HA 0.101 4.571 4.470 0.000 0.000 0.233 163 S C 1.157 175.785 174.600 0.046 0.000 1.030 163 S CA 1.593 59.817 58.200 0.041 0.000 1.003 163 S CB 0.016 63.240 63.200 0.040 0.000 0.813 163 S HN 1.431 nan 8.310 nan 0.000 0.477 164 L N 1.673 122.940 121.223 0.074 0.000 2.283 164 L HA 0.620 4.960 4.340 0.000 0.000 0.281 164 L C 0.832 177.741 176.870 0.066 0.000 1.033 164 L CA -0.079 54.798 54.840 0.062 0.000 0.848 164 L CB 1.037 43.147 42.059 0.086 0.000 1.226 164 L HN 0.181 nan 8.230 nan 0.000 0.429 165 S N 2.031 117.745 115.700 0.022 0.000 2.502 165 S HA 0.119 4.589 4.470 0.000 0.000 0.228 165 S C 0.851 175.430 174.600 -0.035 0.000 1.061 165 S CA 0.465 58.674 58.200 0.015 0.000 0.935 165 S CB 0.039 63.247 63.200 0.012 0.000 0.809 165 S HN 0.681 nan 8.310 nan 0.000 0.510 166 S N 0.764 116.433 115.700 -0.052 0.000 2.515 166 S HA 0.434 4.904 4.470 0.000 0.000 0.285 166 S C 0.908 175.416 174.600 -0.153 0.000 1.265 166 S CA 0.832 58.983 58.200 -0.082 0.000 1.079 166 S CB -0.215 62.947 63.200 -0.063 0.000 0.877 166 S HN 1.310 nan 8.310 nan 0.000 0.493 167 G N 3.091 111.778 108.800 -0.188 0.000 2.142 167 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 167 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 167 G C -0.183 174.421 174.900 -0.493 0.000 1.015 167 G CA -0.011 44.903 45.100 -0.311 0.000 0.716 167 G HN 0.993 nan 8.290 nan 0.000 0.508 168 V N 1.127 120.791 119.914 -0.416 0.000 2.513 168 V HA 0.711 4.831 4.120 0.000 0.000 0.299 168 V C -0.233 175.680 176.094 -0.300 0.000 1.035 168 V CA -1.015 61.054 62.300 -0.385 0.000 0.889 168 V CB 1.846 33.592 31.823 -0.129 0.000 0.988 168 V HN 0.357 nan 8.190 nan 0.000 0.440 169 H N 1.608 120.588 119.070 -0.149 0.000 2.761 169 H HA 0.326 4.882 4.556 0.000 0.000 0.263 169 H C -0.298 174.813 175.328 -0.361 0.000 1.292 169 H CA -0.668 55.190 56.048 -0.318 0.000 1.540 169 H CB 1.237 30.707 29.762 -0.486 0.000 1.569 169 H HN 0.529 nan 8.280 nan 0.000 0.510 170 T N 4.471 118.979 114.554 -0.077 0.000 2.782 170 T HA 0.193 4.543 4.350 0.000 0.000 0.298 170 T C 0.752 175.397 174.700 -0.092 0.000 0.944 170 T CA -0.325 61.780 62.100 0.008 0.000 1.001 170 T CB -0.521 68.392 68.868 0.074 0.000 0.932 170 T HN 0.151 nan 8.240 nan 0.000 0.524 171 F N 3.625 123.634 119.950 0.097 0.000 2.535 171 F HA 0.265 4.792 4.527 0.000 0.000 0.332 171 F C -1.581 174.247 175.800 0.046 0.000 1.208 171 F CA -1.962 56.073 58.000 0.059 0.000 1.330 171 F CB -0.312 38.724 39.000 0.060 0.000 1.167 171 F HN 0.311 nan 8.300 nan 0.000 0.597 172 P HA 0.260 nan 4.420 nan 0.000 0.281 172 P C -0.796 176.565 177.300 0.103 0.000 1.252 172 P CA -0.302 62.857 63.100 0.099 0.000 0.778 172 P CB 0.848 32.585 31.700 0.061 0.000 0.895 173 A N 3.129 125.980 122.820 0.053 0.000 2.482 173 A HA 0.393 4.713 4.320 0.000 0.000 0.249 173 A C 0.212 177.820 177.584 0.041 0.000 1.114 173 A CA 0.294 52.359 52.037 0.047 0.000 0.797 173 A CB -0.271 18.696 19.000 -0.055 0.000 1.067 173 A HN 0.506 nan 8.150 nan 0.000 0.514 174 V N -2.354 117.622 119.914 0.102 0.000 2.971 174 V HA 0.704 4.824 4.120 0.000 0.000 0.309 174 V C -0.958 175.281 176.094 0.242 0.000 1.130 174 V CA -0.996 61.384 62.300 0.134 0.000 0.964 174 V CB 1.542 33.413 31.823 0.080 0.000 1.029 174 V HN 0.961 nan 8.190 nan 0.000 0.427 175 L N 3.178 124.540 121.223 0.232 0.000 2.265 175 L HA 0.738 5.078 4.340 0.000 0.000 0.289 175 L C -0.220 176.670 176.870 0.034 0.000 1.033 175 L CA 0.025 54.950 54.840 0.141 0.000 0.814 175 L CB 1.200 43.351 42.059 0.154 0.000 1.203 175 L HN 1.003 nan 8.230 nan 0.000 0.423 176 Q N 3.115 122.904 119.800 -0.018 0.000 2.674 176 Q HA 0.533 4.873 4.340 0.000 0.000 0.249 176 Q C -0.830 175.136 176.000 -0.056 0.000 1.011 176 Q CA -0.109 55.680 55.803 -0.024 0.000 0.734 176 Q CB 0.670 29.401 28.738 -0.011 0.000 1.201 176 Q HN 0.702 nan 8.270 nan 0.000 0.498 177 S N 3.270 118.931 115.700 -0.065 0.000 3.516 177 S HA -0.153 4.317 4.470 0.000 0.000 0.562 177 S C -0.404 174.109 174.600 -0.145 0.000 0.655 177 S CA 0.747 58.894 58.200 -0.090 0.000 1.400 177 S CB -1.096 62.062 63.200 -0.070 0.000 0.946 177 S HN 0.987 nan 8.310 nan 0.000 0.871 178 D N -0.010 120.272 120.400 -0.198 0.000 2.793 178 D HA -0.199 4.441 4.640 0.000 0.000 0.228 178 D C -0.199 175.919 176.300 -0.303 0.000 1.168 178 D CA 1.593 55.374 54.000 -0.364 0.000 0.650 178 D CB -0.874 39.641 40.800 -0.476 0.000 1.052 178 D HN 0.664 nan 8.370 nan 0.000 0.420 179 L N 0.059 121.169 121.223 -0.188 0.000 2.580 179 L HA 0.343 4.683 4.340 0.000 0.000 0.266 179 L C -0.610 176.123 176.870 -0.228 0.000 0.955 179 L CA -0.995 53.759 54.840 -0.143 0.000 0.886 179 L CB 1.351 43.349 42.059 -0.101 0.000 1.263 179 L HN -0.054 nan 8.230 nan 0.000 0.406 180 Y N 1.321 121.442 120.300 -0.298 0.000 2.304 180 Y HA 0.432 4.982 4.550 0.000 0.000 0.328 180 Y C 0.520 175.966 175.900 -0.757 0.000 1.123 180 Y CA -0.268 57.501 58.100 -0.553 0.000 1.218 180 Y CB 1.875 39.894 38.460 -0.735 0.000 1.207 180 Y HN 0.379 nan 8.280 nan 0.000 0.495 181 T N 5.559 120.031 114.554 -0.136 0.000 2.881 181 T HA 0.525 4.875 4.350 0.000 0.000 0.291 181 T C -1.144 173.624 174.700 0.114 0.000 0.990 181 T CA -0.668 61.424 62.100 -0.014 0.000 0.976 181 T CB 0.763 69.645 68.868 0.022 0.000 0.970 181 T HN 0.469 nan 8.240 nan 0.000 0.438 182 L N 0.905 122.266 121.223 0.231 0.000 2.322 182 L HA 1.061 5.401 4.340 0.000 0.000 0.252 182 L C -0.718 176.280 176.870 0.214 0.000 1.055 182 L CA -0.911 54.066 54.840 0.228 0.000 0.849 182 L CB 1.782 44.003 42.059 0.270 0.000 1.446 182 L HN 0.607 nan 8.230 nan 0.000 0.416 183 S N -0.780 115.067 115.700 0.245 0.000 2.537 183 S HA 0.801 5.271 4.470 0.000 0.000 0.270 183 S C -0.877 173.962 174.600 0.397 0.000 1.142 183 S CA -0.409 57.944 58.200 0.254 0.000 0.870 183 S CB 1.151 64.460 63.200 0.183 0.000 1.112 183 S HN 1.083 nan 8.310 nan 0.000 0.466 184 S N 0.978 116.904 115.700 0.377 0.000 2.607 184 S HA 0.890 5.360 4.470 0.000 0.000 0.303 184 S C -0.336 174.544 174.600 0.467 0.000 1.086 184 S CA -0.199 58.266 58.200 0.440 0.000 0.995 184 S CB 1.316 64.786 63.200 0.450 0.000 1.084 184 S HN 1.451 nan 8.310 nan 0.000 0.507 185 S N 1.544 117.427 115.700 0.305 0.000 2.638 185 S HA 0.874 5.344 4.470 0.000 0.000 0.302 185 S C -0.982 173.382 174.600 -0.394 0.000 1.096 185 S CA -0.730 57.499 58.200 0.047 0.000 0.953 185 S CB 1.464 64.754 63.200 0.150 0.000 1.107 185 S HN 1.216 nan 8.310 nan 0.000 0.503 186 V N 0.861 120.388 119.914 -0.645 0.000 2.817 186 V HA 0.668 4.788 4.120 0.000 0.000 0.303 186 V C -1.501 174.236 176.094 -0.595 0.000 1.151 186 V CA -0.092 61.680 62.300 -0.880 0.000 0.929 186 V CB 2.142 32.952 31.823 -1.689 0.000 1.030 186 V HN 1.143 nan 8.190 nan 0.000 0.427 187 T N 6.279 120.554 114.554 -0.465 0.000 2.833 187 T HA 0.638 4.988 4.350 0.000 0.000 0.297 187 T C -0.408 174.130 174.700 -0.269 0.000 1.015 187 T CA -0.184 61.719 62.100 -0.329 0.000 0.963 187 T CB 1.178 69.901 68.868 -0.241 0.000 0.955 187 T HN 1.138 nan 8.240 nan 0.000 0.449 188 V N 1.825 121.587 119.914 -0.254 0.000 3.166 188 V HA 0.847 4.967 4.120 0.000 0.000 0.317 188 V C -3.052 172.979 176.094 -0.105 0.000 1.136 188 V CA -3.474 58.724 62.300 -0.171 0.000 1.035 188 V CB 1.587 33.308 31.823 -0.170 0.000 1.110 188 V HN 0.403 nan 8.190 nan 0.000 0.450 189 P HA 0.230 nan 4.420 nan 0.000 0.276 189 P C 0.963 178.283 177.300 0.033 0.000 1.243 189 P CA 0.375 63.469 63.100 -0.011 0.000 0.768 189 P CB 1.134 32.835 31.700 0.000 0.000 0.856 190 S N 2.350 118.077 115.700 0.044 0.000 2.380 190 S HA -0.260 4.210 4.470 0.000 0.000 0.229 190 S C 1.944 176.622 174.600 0.129 0.000 1.043 190 S CA 2.003 60.266 58.200 0.105 0.000 1.038 190 S CB -1.655 61.593 63.200 0.081 0.000 0.872 190 S HN 0.547 nan 8.310 nan 0.000 0.456 191 S N 2.913 118.660 115.700 0.080 0.000 2.365 191 S HA -0.158 4.312 4.470 0.000 0.000 0.225 191 S C 1.792 176.445 174.600 0.089 0.000 1.039 191 S CA 1.351 59.592 58.200 0.068 0.000 1.033 191 S CB -1.397 61.828 63.200 0.042 0.000 0.887 191 S HN 0.926 nan 8.310 nan 0.000 0.447 192 S N -0.849 114.913 115.700 0.103 0.000 2.942 192 S HA 0.278 4.748 4.470 0.000 0.000 0.244 192 S C -0.565 174.182 174.600 0.245 0.000 1.011 192 S CA -0.733 57.541 58.200 0.124 0.000 1.102 192 S CB -1.095 62.156 63.200 0.085 0.000 0.812 192 S HN 0.700 nan 8.310 nan 0.000 0.486 193 W N 1.776 123.075 121.300 -0.002 0.000 3.479 193 W HA 0.455 5.115 4.660 0.000 0.000 0.304 193 W C -2.818 173.704 176.519 0.005 0.000 1.243 193 W CA -1.749 55.598 57.345 0.003 0.000 1.202 193 W CB 1.417 30.876 29.460 -0.003 0.000 1.346 193 W HN -0.108 nan 8.180 nan 0.000 0.539 194 P HA 0.057 nan 4.420 nan 0.000 0.254 194 P C 0.965 178.113 177.300 -0.253 0.000 1.494 194 P CA 0.573 63.091 63.100 -0.970 0.000 0.961 194 P CB 0.246 31.083 31.700 -1.439 0.000 1.493 195 S N 0.582 116.227 115.700 -0.091 0.000 2.354 195 S HA -0.165 4.305 4.470 0.000 0.000 0.219 195 S C 0.845 175.466 174.600 0.036 0.000 1.035 195 S CA 0.819 59.004 58.200 -0.025 0.000 1.037 195 S CB -1.117 62.084 63.200 0.001 0.000 0.956 195 S HN 0.282 nan 8.310 nan 0.000 0.428 196 E N 2.193 122.451 120.200 0.096 0.000 2.223 196 E HA 0.289 4.639 4.350 0.000 0.000 0.282 196 E C -0.001 176.712 176.600 0.187 0.000 1.046 196 E CA -0.252 56.218 56.400 0.117 0.000 0.857 196 E CB 0.841 30.604 29.700 0.106 0.000 1.055 196 E HN 0.359 nan 8.360 nan 0.000 0.409 197 T N 1.764 116.408 114.554 0.151 0.000 2.785 197 T HA -0.005 4.345 4.350 0.000 0.000 0.341 197 T C -0.198 174.633 174.700 0.219 0.000 1.093 197 T CA 0.007 62.219 62.100 0.187 0.000 1.103 197 T CB 0.273 69.217 68.868 0.127 0.000 1.011 197 T HN 0.215 nan 8.240 nan 0.000 0.549 198 V N 4.379 124.445 119.914 0.253 0.000 2.818 198 V HA 0.277 4.397 4.120 0.000 0.000 0.256 198 V C -0.209 176.066 176.094 0.302 0.000 0.925 198 V CA -0.813 61.635 62.300 0.245 0.000 0.908 198 V CB 1.621 33.525 31.823 0.136 0.000 1.052 198 V HN 1.077 nan 8.190 nan 0.000 0.498 199 T N 3.003 117.698 114.554 0.235 0.000 2.823 199 T HA 0.432 4.782 4.350 0.000 0.000 0.279 199 T C -0.034 174.643 174.700 -0.038 0.000 0.998 199 T CA -0.369 61.807 62.100 0.126 0.000 0.994 199 T CB 1.539 70.441 68.868 0.057 0.000 0.960 199 T HN 0.853 nan 8.240 nan 0.000 0.448 200 c N 3.587 121.973 118.600 -0.357 0.000 2.330 200 c HA 0.690 5.260 4.570 0.000 0.000 0.344 200 c C -0.217 173.570 174.090 -0.504 0.000 1.273 200 c CA -1.109 54.658 56.329 -0.937 0.000 1.879 200 c CB -1.191 40.321 42.510 -1.662 0.000 2.376 200 c HN 0.827 nan 8.230 nan 0.000 0.534 201 N N 2.804 121.238 118.700 -0.444 0.000 2.425 201 N HA 0.562 5.302 4.740 0.000 0.000 0.268 201 N C -0.974 174.385 175.510 -0.252 0.000 0.991 201 N CA -0.397 52.497 53.050 -0.259 0.000 0.931 201 N CB 1.749 40.133 38.487 -0.171 0.000 1.130 201 N HN 0.642 nan 8.380 nan 0.000 0.493 202 V N 1.256 121.052 119.914 -0.198 0.000 2.378 202 V HA 0.743 4.863 4.120 0.000 0.000 0.288 202 V C -0.165 175.857 176.094 -0.120 0.000 1.016 202 V CA -0.878 61.318 62.300 -0.173 0.000 0.840 202 V CB 1.026 32.741 31.823 -0.180 0.000 0.994 202 V HN 0.784 nan 8.190 nan 0.000 0.431 203 A N 3.430 126.188 122.820 -0.104 0.000 2.317 203 A HA 0.684 5.004 4.320 0.000 0.000 0.327 203 A C -0.335 177.223 177.584 -0.044 0.000 1.178 203 A CA -0.434 51.564 52.037 -0.066 0.000 0.817 203 A CB 0.613 19.573 19.000 -0.067 0.000 1.189 203 A HN 0.948 nan 8.150 nan 0.000 0.489 204 H N 4.345 123.340 119.070 -0.126 0.000 2.448 204 H HA 0.271 4.827 4.556 0.000 0.000 0.237 204 H C -2.283 173.003 175.328 -0.071 0.000 1.391 204 H CA -1.596 54.371 56.048 -0.134 0.000 1.477 204 H CB 1.108 30.778 29.762 -0.154 0.000 1.520 204 H HN 0.378 nan 8.280 nan 0.000 0.502 205 P HA -0.251 nan 4.420 nan 0.000 0.222 205 P C 1.287 178.461 177.300 -0.210 0.000 1.154 205 P CA 2.357 65.340 63.100 -0.194 0.000 0.874 205 P CB 0.112 31.710 31.700 -0.170 0.000 0.787 206 A N -1.218 121.343 122.820 -0.431 0.000 2.216 206 A HA -0.036 4.284 4.320 0.000 0.000 0.214 206 A C 1.643 179.239 177.584 0.020 0.000 1.160 206 A CA 1.698 53.608 52.037 -0.212 0.000 0.725 206 A CB -0.779 18.084 19.000 -0.229 0.000 0.784 206 A HN 0.360 nan 8.150 nan 0.000 0.472 207 S N -3.670 112.089 115.700 0.098 0.000 2.993 207 S HA 0.272 4.742 4.470 0.000 0.000 0.257 207 S C 0.556 175.215 174.600 0.099 0.000 0.997 207 S CA 0.688 58.987 58.200 0.166 0.000 1.191 207 S CB -0.275 63.090 63.200 0.275 0.000 1.143 207 S HN 0.621 nan 8.310 nan 0.000 0.655 208 S N 1.629 117.359 115.700 0.049 0.000 3.119 208 S HA -0.191 4.279 4.470 0.000 0.000 0.298 208 S C 0.598 175.217 174.600 0.032 0.000 1.294 208 S CA 1.509 59.723 58.200 0.024 0.000 1.091 208 S CB -2.440 60.771 63.200 0.018 0.000 1.271 208 S HN 1.232 nan 8.310 nan 0.000 0.693 209 T N -0.206 114.388 114.554 0.066 0.000 2.832 209 T HA 0.590 4.940 4.350 0.000 0.000 0.296 209 T C -0.597 174.115 174.700 0.020 0.000 0.968 209 T CA -0.438 61.687 62.100 0.042 0.000 1.107 209 T CB 1.743 70.638 68.868 0.045 0.000 0.916 209 T HN 0.366 nan 8.240 nan 0.000 0.517 210 K N 2.558 122.953 120.400 -0.009 0.000 2.565 210 K HA 0.556 4.876 4.320 0.000 0.000 0.249 210 K C -0.863 175.711 176.600 -0.043 0.000 0.958 210 K CA -0.868 55.400 56.287 -0.032 0.000 0.806 210 K CB 1.926 34.406 32.500 -0.033 0.000 1.194 210 K HN 0.722 nan 8.250 nan 0.000 0.434 211 V N -0.414 119.461 119.914 -0.065 0.000 3.158 211 V HA 0.705 4.825 4.120 0.000 0.000 0.315 211 V C -1.012 175.030 176.094 -0.086 0.000 1.148 211 V CA -0.468 61.793 62.300 -0.066 0.000 1.042 211 V CB 2.035 33.815 31.823 -0.071 0.000 1.101 211 V HN 0.788 nan 8.190 nan 0.000 0.448 212 D N 0.129 120.486 120.400 -0.073 0.000 2.714 212 D HA 0.712 5.352 4.640 0.000 0.000 0.278 212 D C -1.361 174.901 176.300 -0.063 0.000 1.102 212 D CA -0.424 53.525 54.000 -0.084 0.000 1.108 212 D CB 1.967 42.735 40.800 -0.053 0.000 1.444 212 D HN 0.716 nan 8.370 nan 0.000 0.568 213 K N 0.951 121.323 120.400 -0.047 0.000 2.335 213 K HA 0.073 4.393 4.320 0.000 0.000 0.365 213 K C -1.412 175.212 176.600 0.041 0.000 1.490 213 K CA -0.286 56.001 56.287 0.001 0.000 1.129 213 K CB 0.495 32.992 32.500 -0.004 0.000 1.406 213 K HN 0.261 nan 8.250 nan 0.000 0.487 214 K N 4.721 125.165 120.400 0.074 0.000 2.451 214 K HA 0.149 4.469 4.320 0.000 0.000 0.280 214 K C -0.108 176.605 176.600 0.187 0.000 1.020 214 K CA -0.274 56.091 56.287 0.130 0.000 1.008 214 K CB 0.433 33.003 32.500 0.118 0.000 0.917 214 K HN 0.486 nan 8.250 nan 0.000 0.478 215 I N 6.796 127.528 120.570 0.270 0.000 2.294 215 I HA 0.041 4.211 4.170 0.000 0.000 0.295 215 I C 0.072 176.481 176.117 0.486 0.000 1.098 215 I CA -0.265 61.237 61.300 0.337 0.000 1.277 215 I CB 0.153 38.339 38.000 0.310 0.000 1.434 215 I HN 0.307 nan 8.210 nan 0.000 0.498 216 V N 7.004 127.128 119.914 0.351 0.000 2.513 216 V HA 0.671 4.791 4.120 0.000 0.000 0.299 216 V C -2.154 174.061 176.094 0.201 0.000 1.035 216 V CA -1.866 60.574 62.300 0.233 0.000 0.889 216 V CB 1.316 33.198 31.823 0.099 0.000 0.988 216 V HN 0.506 nan 8.190 nan 0.000 0.440 217 P HA 0.163 nan 4.420 nan 0.000 0.271 217 P C -0.690 176.621 177.300 0.017 0.000 1.238 217 P CA -0.220 62.849 63.100 -0.051 0.000 0.794 217 P CB 0.600 32.061 31.700 -0.399 0.000 0.959 218 R N 0.858 121.385 120.500 0.046 0.000 2.265 218 R HA 0.182 4.522 4.340 0.000 0.000 0.314 218 R C 0.586 176.888 176.300 0.002 0.000 1.053 218 R CA -0.432 55.689 56.100 0.036 0.000 0.931 218 R CB -0.080 30.253 30.300 0.054 0.000 1.024 218 R HN 0.540 nan 8.270 nan 0.000 0.457 219 D N 0.000 120.399 120.400 -0.002 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 219 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683