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 2fct_1_B DATA FIRST_RESID 4 DATA SEQUENCE KFALTAEQRA SFEKNGFIGP FDAYSPEEMK ETWKRTRLRL LDRSAAAYQD DATA SEQUENCE XXXXXXXXNI ANYDRHLDDD FLASHICRPE ICDRVESILG PNVLCWRTEF DATA SEQUENCE FPKYPGDEGT DWHQADTFAN ASGKPQIIWP ENEEFGGTIT VWTAFTDANI DATA SEQUENCE ANGCLQFIPG TQNSMNYDET KRMTYEPDAN NSVVKDGVRR GFFGYDYRQL DATA SEQUENCE QIDENWKPDE ASAVPMQMKA GQFIIFWSTL MHASYPHSGE SQEMRMGFAS DATA SEQUENCE RYVPSFVHVY PDSDHIEEYG GRISLEKYGA VQVIGDETPE YNRLVTHTTR DATA SEQUENCE GKKFEAV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.260 176.600 -0.566 0.000 0.988 4 K CA 0.000 56.023 56.287 -0.440 0.000 0.838 4 K CB 0.000 32.105 32.500 -0.659 0.000 1.064 5 F N 2.486 122.376 119.950 -0.101 0.000 2.668 5 F HA 0.626 5.154 4.527 0.002 0.000 0.297 5 F C 1.243 176.935 175.800 -0.180 0.000 1.124 5 F CA -0.436 57.480 58.000 -0.141 0.000 1.353 5 F CB 0.706 39.617 39.000 -0.149 0.000 0.992 5 F HN 0.343 nan 8.300 nan 0.000 0.524 6 A N 1.013 123.807 122.820 -0.043 0.000 2.483 6 A HA 0.307 4.629 4.320 0.003 0.000 0.238 6 A C 0.363 177.894 177.584 -0.087 0.000 1.070 6 A CA -0.392 51.601 52.037 -0.073 0.000 0.770 6 A CB 0.181 19.140 19.000 -0.069 0.000 1.008 6 A HN 0.362 nan 8.150 nan 0.000 0.497 7 L N 1.907 123.069 121.223 -0.102 0.000 2.490 7 L HA 0.142 4.483 4.340 0.003 0.000 0.274 7 L C 1.513 178.368 176.870 -0.024 0.000 1.201 7 L CA -0.083 54.716 54.840 -0.068 0.000 0.869 7 L CB 0.151 42.174 42.059 -0.059 0.000 1.123 7 L HN 0.982 nan 8.230 nan 0.000 0.484 8 T N -0.206 114.353 114.554 0.008 0.000 2.766 8 T HA 0.249 4.601 4.350 0.003 0.000 0.295 8 T C 1.255 175.973 174.700 0.031 0.000 1.024 8 T CA -0.174 61.937 62.100 0.018 0.000 1.018 8 T CB 1.253 70.141 68.868 0.034 0.000 1.002 8 T HN 0.652 nan 8.240 nan 0.000 0.532 9 A N 0.690 123.528 122.820 0.029 0.000 1.908 9 A HA -0.086 4.236 4.320 0.003 0.000 0.218 9 A C 2.218 179.833 177.584 0.050 0.000 1.181 9 A CA 1.875 53.935 52.037 0.037 0.000 0.627 9 A CB -1.093 17.925 19.000 0.030 0.000 0.818 9 A HN 0.929 nan 8.150 nan 0.000 0.445 10 E N -0.160 120.069 120.200 0.049 0.000 2.106 10 E HA -0.150 4.201 4.350 0.003 0.000 0.192 10 E C 2.224 178.868 176.600 0.073 0.000 0.984 10 E CA 1.398 57.831 56.400 0.054 0.000 0.806 10 E CB -0.259 29.470 29.700 0.048 0.000 0.750 10 E HN 0.756 nan 8.360 nan 0.000 0.458 11 Q N -0.080 119.773 119.800 0.090 0.000 2.119 11 Q HA -0.139 4.202 4.340 0.003 0.000 0.201 11 Q C 2.200 178.288 176.000 0.146 0.000 0.972 11 Q CA 1.183 57.064 55.803 0.129 0.000 0.847 11 Q CB -0.079 28.757 28.738 0.163 0.000 0.903 11 Q HN -0.005 nan 8.270 nan 0.000 0.433 12 R N 0.941 121.510 120.500 0.114 0.000 2.091 12 R HA -0.132 4.210 4.340 0.003 0.000 0.238 12 R C 1.972 178.377 176.300 0.175 0.000 1.136 12 R CA 1.651 57.836 56.100 0.141 0.000 0.959 12 R CB -0.620 29.735 30.300 0.091 0.000 0.856 12 R HN 0.263 nan 8.270 nan 0.000 0.437 13 A N -0.905 121.984 122.820 0.115 0.000 1.930 13 A HA -0.138 4.184 4.320 0.003 0.000 0.217 13 A C 2.265 179.889 177.584 0.068 0.000 1.175 13 A CA 1.866 53.955 52.037 0.088 0.000 0.627 13 A CB -0.947 18.087 19.000 0.057 0.000 0.815 13 A HN 0.455 nan 8.150 nan 0.000 0.443 14 S N -1.543 114.197 115.700 0.066 0.000 2.368 14 S HA -0.145 4.327 4.470 0.003 0.000 0.224 14 S C 1.762 176.348 174.600 -0.024 0.000 1.029 14 S CA 1.486 59.689 58.200 0.005 0.000 0.988 14 S CB -0.527 62.678 63.200 0.009 0.000 0.838 14 S HN 0.568 nan 8.310 nan 0.000 0.462 15 F N 2.423 122.348 119.950 -0.043 0.000 2.126 15 F HA -0.071 4.458 4.527 0.003 0.000 0.299 15 F C 2.328 178.152 175.800 0.040 0.000 1.096 15 F CA 2.254 60.240 58.000 -0.023 0.000 1.255 15 F CB -0.592 38.431 39.000 0.037 0.000 0.997 15 F HN 0.343 nan 8.300 nan 0.000 0.479 16 E N -0.023 120.220 120.200 0.072 0.000 2.110 16 E HA -0.293 4.059 4.350 0.003 0.000 0.193 16 E C 2.134 178.688 176.600 -0.077 0.000 0.988 16 E CA 1.392 57.810 56.400 0.030 0.000 0.804 16 E CB -0.083 29.696 29.700 0.132 0.000 0.745 16 E HN 0.334 nan 8.360 nan 0.000 0.458 17 K N 0.605 120.953 120.400 -0.087 0.000 2.005 17 K HA -0.030 4.292 4.320 0.003 0.000 0.206 17 K C 1.601 178.108 176.600 -0.154 0.000 1.044 17 K CA 1.911 58.140 56.287 -0.096 0.000 0.942 17 K CB -0.060 32.397 32.500 -0.073 0.000 0.727 17 K HN 0.072 nan 8.250 nan 0.000 0.439 18 N N -1.527 117.016 118.700 -0.261 0.000 2.376 18 N HA 0.037 4.779 4.740 0.003 0.000 0.177 18 N C 0.501 175.829 175.510 -0.304 0.000 1.024 18 N CA 0.645 53.485 53.050 -0.349 0.000 0.893 18 N CB 0.377 38.390 38.487 -0.791 0.000 0.980 18 N HN 0.449 nan 8.380 nan 0.000 0.439 19 G N 0.509 109.051 108.800 -0.430 0.000 2.175 19 G HA2 -0.243 3.718 3.960 0.003 0.000 0.244 19 G HA3 -0.243 3.718 3.960 0.003 0.000 0.244 19 G C -0.083 174.671 174.900 -0.243 0.000 0.982 19 G CA 0.577 45.466 45.100 -0.351 0.000 0.641 19 G HN 0.426 nan 8.290 nan 0.000 0.527 20 F N -1.922 117.902 119.950 -0.210 0.000 2.686 20 F HA 0.890 5.418 4.527 0.003 0.000 0.311 20 F C -1.011 174.995 175.800 0.344 0.000 1.128 20 F CA -2.145 55.931 58.000 0.126 0.000 0.946 20 F CB 1.302 40.185 39.000 -0.195 0.000 1.336 20 F HN 0.350 nan 8.300 nan 0.000 0.457 21 I N 0.877 121.810 120.570 0.604 0.000 2.787 21 I HA 0.803 4.974 4.170 0.003 0.000 0.294 21 I C -0.230 176.044 176.117 0.261 0.000 1.365 21 I CA 0.497 62.029 61.300 0.388 0.000 1.029 21 I CB 1.822 40.077 38.000 0.424 0.000 1.313 21 I HN 1.531 nan 8.210 nan 0.000 0.431 22 G N 5.545 114.239 108.800 -0.176 0.000 2.352 22 G HA2 0.055 4.017 3.960 0.003 0.000 0.324 22 G HA3 0.055 4.017 3.960 0.003 0.000 0.324 22 G C -3.125 171.574 174.900 -0.335 0.000 1.249 22 G CA -0.584 44.029 45.100 -0.812 0.000 1.053 22 G HN 0.566 nan 8.290 nan 0.000 0.492 23 P HA 0.685 nan 4.420 nan 0.000 0.274 23 P C -0.700 176.117 177.300 -0.805 0.000 1.246 23 P CA -0.189 62.647 63.100 -0.441 0.000 0.795 23 P CB 0.308 31.905 31.700 -0.172 0.000 1.006 24 F N -0.925 118.710 119.950 -0.526 0.000 2.593 24 F HA 0.344 4.872 4.527 0.003 0.000 0.320 24 F C 0.244 175.686 175.800 -0.597 0.000 1.060 24 F CA -0.794 56.846 58.000 -0.599 0.000 0.940 24 F CB 1.338 39.856 39.000 -0.803 0.000 1.268 24 F HN 0.079 nan 8.300 nan 0.000 0.475 25 D N 0.694 121.065 120.400 -0.049 0.000 2.249 25 D HA 0.480 5.121 4.640 0.003 0.000 0.246 25 D C 0.332 176.694 176.300 0.103 0.000 1.114 25 D CA -0.000 54.023 54.000 0.038 0.000 0.854 25 D CB 1.874 42.715 40.800 0.068 0.000 1.132 25 D HN 0.588 nan 8.370 nan 0.000 0.461 26 A N 2.698 125.623 122.820 0.175 0.000 1.942 26 A HA 0.158 4.479 4.320 0.003 0.000 0.209 26 A C -0.192 177.051 177.584 -0.569 0.000 1.214 26 A CA 0.781 52.708 52.037 -0.184 0.000 0.686 26 A CB 0.064 18.938 19.000 -0.210 0.000 0.871 26 A HN 0.573 nan 8.150 nan 0.000 0.460 27 Y N -0.728 119.697 120.300 0.209 0.000 2.609 27 Y HA 0.485 5.037 4.550 0.002 0.000 0.342 27 Y C 0.639 176.609 175.900 0.118 0.000 1.058 27 Y CA -0.771 57.417 58.100 0.147 0.000 1.055 27 Y CB 1.237 39.782 38.460 0.141 0.000 1.292 27 Y HN 0.122 nan 8.280 nan 0.000 0.476 28 S N 0.593 116.444 115.700 0.251 0.000 2.584 28 S HA 0.151 4.623 4.470 0.003 0.000 0.270 28 S C -2.166 172.528 174.600 0.156 0.000 1.346 28 S CA -0.842 57.457 58.200 0.165 0.000 1.018 28 S CB 1.136 64.407 63.200 0.119 0.000 0.899 28 S HN 0.465 nan 8.310 nan 0.000 0.542 29 P HA -0.075 nan 4.420 nan 0.000 0.216 29 P C 0.987 178.327 177.300 0.067 0.000 1.150 29 P CA 1.231 64.390 63.100 0.098 0.000 0.837 29 P CB 0.004 31.753 31.700 0.081 0.000 0.786 30 E N -0.402 119.832 120.200 0.057 0.000 2.072 30 E HA -0.183 4.168 4.350 0.003 0.000 0.191 30 E C 2.060 178.665 176.600 0.008 0.000 0.985 30 E CA 1.054 57.473 56.400 0.032 0.000 0.801 30 E CB -0.710 29.009 29.700 0.031 0.000 0.750 30 E HN 0.390 nan 8.360 nan 0.000 0.452 31 E N -0.066 120.147 120.200 0.022 0.000 2.051 31 E HA -0.244 4.107 4.350 0.003 0.000 0.192 31 E C 1.970 178.494 176.600 -0.126 0.000 0.991 31 E CA 1.327 57.712 56.400 -0.025 0.000 0.799 31 E CB -0.049 29.683 29.700 0.053 0.000 0.748 31 E HN 0.126 nan 8.360 nan 0.000 0.449 32 M N 1.042 120.595 119.600 -0.079 0.000 2.086 32 M HA -0.149 4.332 4.480 0.003 0.000 0.261 32 M C 1.812 178.038 176.300 -0.122 0.000 1.067 32 M CA 1.798 56.993 55.300 -0.175 0.000 1.116 32 M CB 0.001 32.601 32.600 -0.001 0.000 1.348 32 M HN -0.088 nan 8.290 nan 0.000 0.407 33 K N -0.527 119.860 120.400 -0.022 0.000 2.063 33 K HA -0.227 4.095 4.320 0.003 0.000 0.208 33 K C 2.057 178.639 176.600 -0.029 0.000 1.048 33 K CA 1.779 58.081 56.287 0.026 0.000 0.928 33 K CB -0.287 32.237 32.500 0.040 0.000 0.713 33 K HN 0.302 nan 8.250 nan 0.000 0.442 34 E N 0.294 120.443 120.200 -0.086 0.000 2.072 34 E HA -0.111 4.241 4.350 0.003 0.000 0.191 34 E C 1.752 178.226 176.600 -0.210 0.000 0.985 34 E CA 1.665 57.990 56.400 -0.125 0.000 0.801 34 E CB -0.282 29.350 29.700 -0.114 0.000 0.750 34 E HN 0.158 nan 8.360 nan 0.000 0.452 35 T N 0.333 114.699 114.554 -0.313 0.000 2.708 35 T HA -0.168 4.184 4.350 0.003 0.000 0.266 35 T C 1.402 175.847 174.700 -0.424 0.000 1.037 35 T CA 1.348 63.131 62.100 -0.527 0.000 1.146 35 T CB -0.595 67.700 68.868 -0.955 0.000 0.865 35 T HN 0.455 nan 8.240 nan 0.000 0.435 36 W N 2.155 123.153 121.300 -0.503 0.000 2.388 36 W HA -0.084 4.577 4.660 0.002 0.000 0.294 36 W C 2.249 178.646 176.519 -0.203 0.000 1.212 36 W CA 1.041 58.175 57.345 -0.352 0.000 1.271 36 W CB -0.154 29.173 29.460 -0.220 0.000 1.126 36 W HN 0.218 nan 8.180 nan 0.000 0.535 37 K N 0.666 120.877 120.400 -0.314 0.000 2.063 37 K HA -0.231 4.091 4.320 0.003 0.000 0.208 37 K C 2.257 178.612 176.600 -0.408 0.000 1.048 37 K CA 1.870 57.933 56.287 -0.374 0.000 0.928 37 K CB -0.186 32.200 32.500 -0.190 0.000 0.713 37 K HN 0.104 nan 8.250 nan 0.000 0.442 38 R N -0.624 119.676 120.500 -0.334 0.000 2.062 38 R HA -0.049 4.292 4.340 0.003 0.000 0.229 38 R C 2.376 178.476 176.300 -0.333 0.000 1.128 38 R CA 1.778 57.705 56.100 -0.289 0.000 0.960 38 R CB -0.441 29.719 30.300 -0.234 0.000 0.855 38 R HN 0.213 nan 8.270 nan 0.000 0.432 39 T N 0.834 115.161 114.554 -0.377 0.000 2.821 39 T HA -0.144 4.208 4.350 0.003 0.000 0.267 39 T C 1.754 176.180 174.700 -0.458 0.000 1.046 39 T CA 1.174 63.103 62.100 -0.286 0.000 1.139 39 T CB -0.168 68.642 68.868 -0.096 0.000 0.871 39 T HN 0.273 nan 8.240 nan 0.000 0.454 40 R N 0.632 120.519 120.500 -1.022 0.000 2.103 40 R HA -0.060 4.281 4.340 0.003 0.000 0.242 40 R C 2.222 178.217 176.300 -0.508 0.000 1.142 40 R CA 1.329 56.751 56.100 -1.130 0.000 0.960 40 R CB -0.372 29.030 30.300 -1.497 0.000 0.858 40 R HN 0.378 nan 8.270 nan 0.000 0.439 41 L N -0.440 120.537 121.223 -0.410 0.000 2.095 41 L HA -0.028 4.314 4.340 0.003 0.000 0.204 41 L C 2.819 179.579 176.870 -0.182 0.000 1.080 41 L CA 1.015 55.706 54.840 -0.248 0.000 0.759 41 L CB -0.498 41.434 42.059 -0.212 0.000 0.914 41 L HN 0.234 nan 8.230 nan 0.000 0.439 42 R N 0.933 121.325 120.500 -0.180 0.000 2.105 42 R HA -0.159 4.182 4.340 0.003 0.000 0.239 42 R C 2.209 178.457 176.300 -0.087 0.000 1.135 42 R CA 1.298 57.329 56.100 -0.116 0.000 0.967 42 R CB -0.209 30.031 30.300 -0.101 0.000 0.861 42 R HN 0.316 nan 8.270 nan 0.000 0.442 43 L N 0.737 121.897 121.223 -0.106 0.000 2.362 43 L HA -0.121 4.221 4.340 0.003 0.000 0.219 43 L C 1.987 178.817 176.870 -0.066 0.000 1.134 43 L CA 0.534 55.331 54.840 -0.071 0.000 0.807 43 L CB -0.161 41.829 42.059 -0.115 0.000 0.927 43 L HN 0.277 nan 8.230 nan 0.000 0.447 44 L N -0.955 120.218 121.223 -0.083 0.000 2.275 44 L HA -0.097 4.244 4.340 0.003 0.000 0.215 44 L C 0.889 177.734 176.870 -0.041 0.000 1.119 44 L CA 0.423 55.226 54.840 -0.062 0.000 0.790 44 L CB -0.349 41.666 42.059 -0.073 0.000 0.919 44 L HN 0.170 nan 8.230 nan 0.000 0.443 45 D N 0.751 121.126 120.400 -0.042 0.000 2.336 45 D HA 0.051 4.692 4.640 0.003 0.000 0.249 45 D C 0.649 176.939 176.300 -0.016 0.000 1.213 45 D CA 0.065 54.047 54.000 -0.029 0.000 0.870 45 D CB 0.747 41.527 40.800 -0.033 0.000 1.076 45 D HN 0.061 nan 8.370 nan 0.000 0.483 46 R N 1.870 122.365 120.500 -0.009 0.000 2.466 46 R HA 0.041 4.383 4.340 0.003 0.000 0.279 46 R C 1.789 178.088 176.300 -0.002 0.000 0.976 46 R CA 0.026 56.126 56.100 0.001 0.000 1.081 46 R CB 0.273 30.581 30.300 0.013 0.000 1.215 46 R HN 0.398 nan 8.270 nan 0.000 0.546 47 S N 0.225 115.920 115.700 -0.008 0.000 2.419 47 S HA -0.137 4.335 4.470 0.003 0.000 0.235 47 S C 1.764 176.357 174.600 -0.012 0.000 1.019 47 S CA 1.170 59.364 58.200 -0.009 0.000 0.982 47 S CB 0.121 63.313 63.200 -0.013 0.000 0.789 47 S HN 0.318 nan 8.310 nan 0.000 0.490 48 A N 0.580 123.390 122.820 -0.016 0.000 2.430 48 A HA 0.788 5.109 4.320 0.003 0.000 0.243 48 A C 0.920 178.483 177.584 -0.035 0.000 1.254 48 A CA 0.074 52.097 52.037 -0.024 0.000 0.914 48 A CB -0.416 18.569 19.000 -0.026 0.000 0.998 48 A HN 0.733 nan 8.150 nan 0.000 0.515 49 A N -0.401 122.400 122.820 -0.032 0.000 2.483 49 A HA 0.502 4.824 4.320 0.003 0.000 0.238 49 A C 1.571 179.088 177.584 -0.112 0.000 1.070 49 A CA 0.355 52.356 52.037 -0.061 0.000 0.770 49 A CB 0.132 19.119 19.000 -0.022 0.000 1.008 49 A HN 1.210 nan 8.150 nan 0.000 0.497 50 A N 1.559 124.225 122.820 -0.256 0.000 1.972 50 A HA 0.025 4.347 4.320 0.003 0.000 0.219 50 A C 0.514 177.955 177.584 -0.240 0.000 1.169 50 A CA 0.978 52.805 52.037 -0.350 0.000 0.635 50 A CB -0.422 18.215 19.000 -0.606 0.000 0.810 50 A HN 0.764 nan 8.150 nan 0.000 0.446 51 Y N -0.468 119.858 120.300 0.044 0.000 2.491 51 Y HA 0.294 4.846 4.550 0.003 0.000 0.334 51 Y C 1.097 177.009 175.900 0.020 0.000 0.969 51 Y CA -1.114 57.004 58.100 0.029 0.000 1.241 51 Y CB 1.085 39.565 38.460 0.033 0.000 1.105 51 Y HN 0.152 nan 8.280 nan 0.000 0.503 52 Q N 1.819 121.710 119.800 0.151 0.000 2.259 52 Q HA 0.039 4.381 4.340 0.003 0.000 0.201 52 Q C 0.773 176.820 176.000 0.077 0.000 0.938 52 Q CA 0.966 56.820 55.803 0.086 0.000 0.872 52 Q CB 0.067 28.840 28.738 0.058 0.000 0.971 52 Q HN 0.943 nan 8.270 nan 0.000 0.494 63 I N 2.075 122.242 120.570 -0.672 0.000 2.530 63 I HA -0.146 4.025 4.170 0.003 0.000 0.257 63 I C 2.431 178.287 176.117 -0.435 0.000 1.179 63 I CA 1.393 62.085 61.300 -1.012 0.000 1.440 63 I CB -0.215 37.418 38.000 -0.611 0.000 1.087 63 I HN 0.193 nan 8.210 nan 0.000 0.440 64 A N 0.866 123.565 122.820 -0.202 0.000 2.070 64 A HA -0.166 4.155 4.320 0.003 0.000 0.220 64 A C 1.842 179.454 177.584 0.047 0.000 1.159 64 A CA 1.464 53.483 52.037 -0.030 0.000 0.656 64 A CB -0.489 18.504 19.000 -0.012 0.000 0.800 64 A HN 0.428 nan 8.150 nan 0.000 0.453 65 N N -0.935 117.772 118.700 0.011 0.000 2.398 65 N HA 0.036 4.778 4.740 0.003 0.000 0.188 65 N C -0.706 175.028 175.510 0.373 0.000 1.122 65 N CA 0.312 53.470 53.050 0.180 0.000 0.866 65 N CB -0.043 38.461 38.487 0.027 0.000 0.970 65 N HN 0.412 nan 8.380 nan 0.000 0.462 66 Y N 1.321 121.688 120.300 0.112 0.000 2.299 66 Y HA 0.140 4.691 4.550 0.003 0.000 0.326 66 Y C 0.792 176.847 175.900 0.257 0.000 1.164 66 Y CA -1.201 56.986 58.100 0.145 0.000 1.234 66 Y CB 0.505 39.079 38.460 0.191 0.000 1.219 66 Y HN 0.001 nan 8.280 nan 0.000 0.497 67 D N 0.712 121.337 120.400 0.375 0.000 2.772 67 D HA -0.196 4.446 4.640 0.003 0.000 0.233 67 D C 1.021 177.402 176.300 0.135 0.000 1.143 67 D CA 0.394 54.587 54.000 0.322 0.000 0.700 67 D CB -0.387 40.600 40.800 0.311 0.000 1.076 67 D HN 0.506 nan 8.370 nan 0.000 0.430 68 R N 0.239 120.939 120.500 0.333 0.000 2.285 68 R HA -0.085 4.256 4.340 0.003 0.000 0.213 68 R C 1.957 178.402 176.300 0.241 0.000 1.068 68 R CA 0.969 57.237 56.100 0.280 0.000 1.004 68 R CB -0.731 29.849 30.300 0.466 0.000 0.873 68 R HN 0.685 nan 8.270 nan 0.000 0.467 69 H N -0.156 119.059 119.070 0.241 0.000 2.518 69 H HA -0.009 4.549 4.556 0.003 0.000 0.289 69 H C 1.623 177.117 175.328 0.275 0.000 1.051 69 H CA 0.714 56.906 56.048 0.240 0.000 1.280 69 H CB -0.477 29.420 29.762 0.226 0.000 1.380 69 H HN 0.168 nan 8.280 nan 0.000 0.566 70 L N 1.322 122.314 121.223 -0.386 0.000 2.376 70 L HA -0.074 4.267 4.340 0.003 0.000 0.219 70 L C 1.872 178.714 176.870 -0.047 0.000 1.133 70 L CA 1.452 56.178 54.840 -0.190 0.000 0.816 70 L CB -0.102 41.750 42.059 -0.346 0.000 0.933 70 L HN 0.433 nan 8.230 nan 0.000 0.449 71 D N -2.243 118.139 120.400 -0.031 0.000 2.473 71 D HA -0.038 4.603 4.640 0.003 0.000 0.242 71 D C 0.244 176.550 176.300 0.010 0.000 1.106 71 D CA -0.157 53.832 54.000 -0.018 0.000 0.854 71 D CB 0.322 41.106 40.800 -0.026 0.000 1.192 71 D HN 0.156 nan 8.370 nan 0.000 0.503 72 D N 0.535 120.971 120.400 0.060 0.000 2.198 72 D HA 0.106 4.748 4.640 0.003 0.000 0.245 72 D C 0.526 176.866 176.300 0.067 0.000 1.079 72 D CA -0.425 53.623 54.000 0.080 0.000 0.854 72 D CB 1.734 42.623 40.800 0.148 0.000 1.148 72 D HN -0.302 nan 8.370 nan 0.000 0.456 73 D N 2.450 122.880 120.400 0.050 0.000 2.104 73 D HA -0.192 4.450 4.640 0.003 0.000 0.194 73 D C 1.443 177.792 176.300 0.082 0.000 0.994 73 D CA 0.916 54.937 54.000 0.034 0.000 0.830 73 D CB -0.186 40.637 40.800 0.037 0.000 0.959 73 D HN 0.492 nan 8.370 nan 0.000 0.452 74 F N 1.075 121.024 119.950 -0.002 0.000 2.113 74 F HA -0.057 4.472 4.527 0.003 0.000 0.297 74 F C 1.999 177.838 175.800 0.065 0.000 1.103 74 F CA 1.087 59.085 58.000 -0.004 0.000 1.248 74 F CB -0.338 38.613 39.000 -0.081 0.000 0.999 74 F HN -0.102 nan 8.300 nan 0.000 0.475 75 L N -0.011 121.133 121.223 -0.132 0.000 2.141 75 L HA -0.125 4.217 4.340 0.003 0.000 0.209 75 L C 2.785 179.684 176.870 0.049 0.000 1.094 75 L CA 0.958 55.704 54.840 -0.156 0.000 0.763 75 L CB -1.270 40.821 42.059 0.052 0.000 0.908 75 L HN 0.255 nan 8.230 nan 0.000 0.437 76 A N -0.611 122.278 122.820 0.115 0.000 1.933 76 A HA -0.236 4.086 4.320 0.003 0.000 0.218 76 A C 2.573 180.242 177.584 0.142 0.000 1.175 76 A CA 2.124 54.303 52.037 0.237 0.000 0.628 76 A CB -0.585 18.398 19.000 -0.029 0.000 0.814 76 A HN 0.377 nan 8.150 nan 0.000 0.444 77 S N -1.525 114.168 115.700 -0.012 0.000 2.371 77 S HA -0.197 4.274 4.470 0.003 0.000 0.224 77 S C 2.032 176.600 174.600 -0.054 0.000 1.029 77 S CA 1.284 59.469 58.200 -0.024 0.000 0.978 77 S CB -0.673 62.517 63.200 -0.017 0.000 0.833 77 S HN 0.743 nan 8.310 nan 0.000 0.466 78 H N 1.921 120.815 119.070 -0.293 0.000 2.319 78 H HA -0.113 4.445 4.556 0.003 0.000 0.297 78 H C 2.153 177.441 175.328 -0.066 0.000 1.097 78 H CA 2.018 57.931 56.048 -0.226 0.000 1.285 78 H CB -0.379 29.133 29.762 -0.417 0.000 1.368 78 H HN 0.674 nan 8.280 nan 0.000 0.495 79 I N -1.127 119.407 120.570 -0.059 0.000 2.756 79 I HA -0.140 4.032 4.170 0.003 0.000 0.262 79 I C 1.721 177.789 176.117 -0.082 0.000 1.225 79 I CA 1.000 62.255 61.300 -0.075 0.000 1.472 79 I CB -0.569 37.387 38.000 -0.072 0.000 1.094 79 I HN 0.105 nan 8.210 nan 0.000 0.454 80 C N 1.067 120.315 119.300 -0.088 0.000 2.791 80 C HA 0.285 4.746 4.460 0.003 0.000 0.270 80 C C 1.298 176.198 174.990 -0.149 0.000 1.257 80 C CA -0.619 58.350 59.018 -0.082 0.000 1.699 80 C CB -1.361 26.374 27.740 -0.009 0.000 1.904 80 C HN 0.319 nan 8.230 nan 0.000 0.603 81 R N 2.323 122.680 120.500 -0.239 0.000 2.537 81 R HA 0.012 4.353 4.340 0.003 0.000 0.281 81 R C -1.390 174.741 176.300 -0.281 0.000 0.988 81 R CA -0.227 55.712 56.100 -0.269 0.000 1.077 81 R CB 0.194 30.251 30.300 -0.406 0.000 0.932 81 R HN 0.246 nan 8.270 nan 0.000 0.409 82 P HA -0.112 nan 4.420 nan 0.000 0.218 82 P C 0.448 177.605 177.300 -0.238 0.000 1.149 82 P CA 1.127 64.162 63.100 -0.109 0.000 0.817 82 P CB 0.303 32.062 31.700 0.098 0.000 0.785 83 E N -0.432 119.399 120.200 -0.615 0.000 2.118 83 E HA -0.142 4.210 4.350 0.003 0.000 0.195 83 E C 2.042 178.414 176.600 -0.380 0.000 0.992 83 E CA 1.063 56.973 56.400 -0.817 0.000 0.804 83 E CB -0.788 28.476 29.700 -0.726 0.000 0.741 83 E HN 0.306 nan 8.360 nan 0.000 0.458 84 I N -0.520 119.710 120.570 -0.567 0.000 2.270 84 I HA -0.210 3.961 4.170 0.003 0.000 0.239 84 I C 1.976 177.795 176.117 -0.497 0.000 1.080 84 I CA 0.499 61.373 61.300 -0.710 0.000 1.383 84 I CB -0.150 37.304 38.000 -0.910 0.000 1.097 84 I HN 0.188 nan 8.210 nan 0.000 0.420 85 C N 0.811 119.859 119.300 -0.420 0.000 2.440 85 C HA -0.131 4.331 4.460 0.003 0.000 0.278 85 C C 2.378 177.209 174.990 -0.265 0.000 1.295 85 C CA 0.621 59.419 59.018 -0.366 0.000 1.738 85 C CB -1.016 26.567 27.740 -0.261 0.000 1.987 85 C HN 0.514 nan 8.230 nan 0.000 0.492 86 D N 0.539 120.837 120.400 -0.171 0.000 2.178 86 D HA -0.099 4.542 4.640 0.003 0.000 0.201 86 D C 2.349 178.555 176.300 -0.157 0.000 0.980 86 D CA 1.083 55.019 54.000 -0.107 0.000 0.842 86 D CB -0.371 40.438 40.800 0.016 0.000 0.948 86 D HN 0.541 nan 8.370 nan 0.000 0.472 87 R N 0.118 120.494 120.500 -0.207 0.000 2.075 87 R HA 0.018 4.360 4.340 0.003 0.000 0.226 87 R C 2.375 178.491 176.300 -0.307 0.000 1.114 87 R CA 0.424 56.377 56.100 -0.244 0.000 0.972 87 R CB -0.264 29.883 30.300 -0.255 0.000 0.869 87 R HN 0.060 nan 8.270 nan 0.000 0.437 88 V N 1.462 121.148 119.914 -0.380 0.000 2.407 88 V HA -0.245 3.877 4.120 0.003 0.000 0.248 88 V C 2.282 178.173 176.094 -0.337 0.000 1.055 88 V CA 1.884 63.913 62.300 -0.451 0.000 1.049 88 V CB -0.467 30.953 31.823 -0.672 0.000 0.662 88 V HN 0.385 nan 8.190 nan 0.000 0.455 89 E N 0.278 120.314 120.200 -0.272 0.000 2.085 89 E HA -0.216 4.135 4.350 0.003 0.000 0.194 89 E C 2.303 178.809 176.600 -0.157 0.000 0.994 89 E CA 1.536 57.822 56.400 -0.190 0.000 0.801 89 E CB -0.108 29.502 29.700 -0.151 0.000 0.743 89 E HN 0.593 nan 8.360 nan 0.000 0.453 90 S N 0.124 115.725 115.700 -0.165 0.000 2.419 90 S HA -0.139 4.332 4.470 0.003 0.000 0.235 90 S C 1.817 176.342 174.600 -0.125 0.000 1.019 90 S CA 1.049 59.172 58.200 -0.128 0.000 0.982 90 S CB -0.103 63.017 63.200 -0.133 0.000 0.789 90 S HN 0.314 nan 8.310 nan 0.000 0.490 91 I N -0.019 120.428 120.570 -0.204 0.000 2.556 91 I HA 0.070 4.242 4.170 0.003 0.000 0.251 91 I C 1.547 177.592 176.117 -0.120 0.000 1.105 91 I CA 0.909 62.093 61.300 -0.194 0.000 1.436 91 I CB 0.021 37.758 38.000 -0.439 0.000 1.139 91 I HN 0.173 nan 8.210 nan 0.000 0.438 92 L N -0.022 121.107 121.223 -0.157 0.000 2.616 92 L HA 0.381 4.723 4.340 0.003 0.000 0.229 92 L C 0.905 177.721 176.870 -0.090 0.000 1.110 92 L CA 0.116 54.886 54.840 -0.117 0.000 0.884 92 L CB 0.081 42.043 42.059 -0.163 0.000 1.115 92 L HN 0.434 nan 8.230 nan 0.000 0.481 93 G N 1.015 109.767 108.800 -0.080 0.000 2.610 93 G HA2 -0.175 3.786 3.960 0.003 0.000 0.304 93 G HA3 -0.175 3.786 3.960 0.003 0.000 0.304 93 G C -2.378 172.479 174.900 -0.072 0.000 1.309 93 G CA -0.231 44.842 45.100 -0.045 0.000 0.906 93 G HN -0.035 nan 8.290 nan 0.000 0.521 94 P HA 0.119 nan 4.420 nan 0.000 0.245 94 P C 0.058 177.315 177.300 -0.071 0.000 1.206 94 P CA 0.689 63.758 63.100 -0.052 0.000 0.781 94 P CB 0.166 31.852 31.700 -0.023 0.000 0.994 95 N N 0.074 118.716 118.700 -0.096 0.000 2.504 95 N HA 0.312 5.053 4.740 0.003 0.000 0.280 95 N C -1.352 174.040 175.510 -0.196 0.000 1.052 95 N CA -0.287 52.688 53.050 -0.126 0.000 0.887 95 N CB 2.864 41.288 38.487 -0.105 0.000 1.323 95 N HN -0.222 nan 8.380 nan 0.000 0.509 96 V N 2.698 122.512 119.914 -0.166 0.000 2.760 96 V HA 0.538 4.659 4.120 0.003 0.000 0.309 96 V C -0.217 175.809 176.094 -0.113 0.000 1.077 96 V CA -0.749 61.452 62.300 -0.165 0.000 0.910 96 V CB 2.689 34.429 31.823 -0.137 0.000 1.008 96 V HN 0.393 nan 8.190 nan 0.000 0.424 97 L N 2.838 123.995 121.223 -0.110 0.000 2.331 97 L HA 0.570 4.911 4.340 0.003 0.000 0.275 97 L C -0.229 176.600 176.870 -0.068 0.000 1.022 97 L CA -0.411 54.374 54.840 -0.092 0.000 0.812 97 L CB 1.840 43.836 42.059 -0.106 0.000 1.257 97 L HN 0.728 nan 8.230 nan 0.000 0.435 98 C N 4.055 123.231 119.300 -0.206 0.000 2.303 98 C HA 0.293 4.755 4.460 0.003 0.000 0.341 98 C C 1.076 175.889 174.990 -0.295 0.000 1.244 98 C CA -0.589 58.117 59.018 -0.521 0.000 1.765 98 C CB -0.400 26.907 27.740 -0.721 0.000 2.379 98 C HN 1.008 nan 8.230 nan 0.000 0.530 99 W N 5.749 126.824 121.300 -0.374 0.000 3.058 99 W HA 0.354 5.016 4.660 0.003 0.000 0.306 99 W C 0.308 176.793 176.519 -0.057 0.000 1.188 99 W CA -0.250 57.011 57.345 -0.140 0.000 1.651 99 W CB -0.291 29.044 29.460 -0.208 0.000 1.051 99 W HN 0.617 nan 8.180 nan 0.000 0.592 100 R N 2.148 122.028 120.500 -1.033 0.000 2.561 100 R HA 0.332 4.674 4.340 0.003 0.000 0.266 100 R C -1.179 174.560 176.300 -0.935 0.000 1.091 100 R CA 0.154 55.617 56.100 -1.060 0.000 0.927 100 R CB 1.096 30.191 30.300 -2.008 0.000 1.240 100 R HN 0.011 nan 8.270 nan 0.000 0.449 101 T N -0.268 113.907 114.554 -0.631 0.000 2.924 101 T HA 0.770 5.121 4.350 0.003 0.000 0.291 101 T C -0.854 173.508 174.700 -0.563 0.000 1.045 101 T CA -0.787 60.873 62.100 -0.733 0.000 1.015 101 T CB 1.892 70.357 68.868 -0.673 0.000 1.103 101 T HN 0.569 nan 8.240 nan 0.000 0.496 102 E N 0.654 120.411 120.200 -0.738 0.000 2.321 102 E HA 0.366 4.718 4.350 0.003 0.000 0.281 102 E C -1.467 174.768 176.600 -0.608 0.000 0.910 102 E CA -0.622 55.464 56.400 -0.524 0.000 0.770 102 E CB 1.861 31.206 29.700 -0.592 0.000 1.225 102 E HN 0.555 nan 8.360 nan 0.000 0.417 103 F N 1.541 121.339 119.950 -0.253 0.000 2.399 103 F HA 0.345 4.873 4.527 0.002 0.000 0.342 103 F C 0.109 175.613 175.800 -0.493 0.000 1.106 103 F CA -0.028 57.854 58.000 -0.195 0.000 1.196 103 F CB 0.567 39.571 39.000 0.007 0.000 1.163 103 F HN 0.387 nan 8.300 nan 0.000 0.547 104 F N 4.207 124.192 119.950 0.058 0.000 2.564 104 F HA 0.315 4.843 4.527 0.002 0.000 0.368 104 F C -2.319 173.522 175.800 0.068 0.000 1.127 104 F CA -2.225 55.815 58.000 0.065 0.000 1.170 104 F CB 0.770 39.873 39.000 0.173 0.000 1.397 104 F HN 0.169 nan 8.300 nan 0.000 0.493 105 P HA 0.211 nan 4.420 nan 0.000 0.284 105 P C -0.962 176.302 177.300 -0.060 0.000 1.253 105 P CA -0.574 62.496 63.100 -0.050 0.000 0.800 105 P CB 1.532 33.124 31.700 -0.181 0.000 0.961 106 K N 3.149 123.466 120.400 -0.137 0.000 2.502 106 K HA 0.351 4.672 4.320 0.003 0.000 0.254 106 K C -0.502 175.993 176.600 -0.175 0.000 0.947 106 K CA -0.627 55.643 56.287 -0.029 0.000 0.834 106 K CB 1.210 33.830 32.500 0.199 0.000 1.112 106 K HN 0.418 nan 8.250 nan 0.000 0.427 107 Y N 1.649 122.014 120.300 0.109 0.000 2.354 107 Y HA 0.274 4.826 4.550 0.002 0.000 0.322 107 Y C -1.854 173.826 175.900 -0.368 0.000 1.253 107 Y CA -2.494 55.575 58.100 -0.052 0.000 1.272 107 Y CB 0.163 38.621 38.460 -0.004 0.000 1.255 107 Y HN 0.383 nan 8.280 nan 0.000 0.500 108 P HA 0.032 nan 4.420 nan 0.000 0.260 108 P C 0.671 177.833 177.300 -0.229 0.000 1.172 108 P CA 2.020 64.698 63.100 -0.703 0.000 0.760 108 P CB 0.284 31.815 31.700 -0.282 0.000 0.773 109 G N 2.199 110.928 108.800 -0.119 0.000 2.225 109 G HA2 -0.211 3.750 3.960 0.003 0.000 0.254 109 G HA3 -0.211 3.750 3.960 0.003 0.000 0.254 109 G C 0.093 175.031 174.900 0.063 0.000 0.988 109 G CA -0.255 44.858 45.100 0.022 0.000 0.625 109 G HN 0.482 nan 8.290 nan 0.000 0.527 110 D N 1.931 122.380 120.400 0.081 0.000 2.423 110 D HA 0.383 5.025 4.640 0.003 0.000 0.238 110 D C 1.273 177.640 176.300 0.110 0.000 1.142 110 D CA 0.485 54.556 54.000 0.117 0.000 0.884 110 D CB 0.537 41.433 40.800 0.159 0.000 1.199 110 D HN 0.775 nan 8.370 nan 0.000 0.438 111 E N 0.248 120.493 120.200 0.075 0.000 2.422 111 E HA 0.281 4.632 4.350 0.003 0.000 0.260 111 E C 0.447 177.063 176.600 0.027 0.000 1.108 111 E CA -0.754 55.671 56.400 0.041 0.000 0.943 111 E CB 0.418 30.123 29.700 0.009 0.000 0.961 111 E HN 0.323 nan 8.360 nan 0.000 0.443 112 G N 1.066 109.859 108.800 -0.010 0.000 2.503 112 G HA2 0.176 4.138 3.960 0.003 0.000 0.257 112 G HA3 0.176 4.138 3.960 0.003 0.000 0.257 112 G C -0.338 174.482 174.900 -0.134 0.000 1.214 112 G CA -0.533 44.527 45.100 -0.066 0.000 0.839 112 G HN 0.504 nan 8.290 nan 0.000 0.559 113 T N 2.013 116.472 114.554 -0.159 0.000 2.916 113 T HA 0.099 4.450 4.350 0.003 0.000 0.303 113 T C 0.368 174.935 174.700 -0.222 0.000 1.025 113 T CA -0.056 61.926 62.100 -0.196 0.000 1.142 113 T CB 0.618 69.457 68.868 -0.049 0.000 0.947 113 T HN 0.427 nan 8.240 nan 0.000 0.544 114 D N 1.378 121.717 120.400 -0.102 0.000 2.449 114 D HA -0.008 4.633 4.640 0.003 0.000 0.236 114 D C 0.065 176.297 176.300 -0.113 0.000 1.149 114 D CA 0.043 54.004 54.000 -0.065 0.000 0.878 114 D CB 0.462 41.309 40.800 0.079 0.000 1.198 114 D HN 0.494 nan 8.370 nan 0.000 0.446 115 W N 2.557 123.860 121.300 0.005 0.000 2.295 115 W HA 0.060 4.722 4.660 0.003 0.000 0.335 115 W C 1.227 177.617 176.519 -0.214 0.000 1.351 115 W CA 0.328 57.656 57.345 -0.028 0.000 1.273 115 W CB 0.171 29.689 29.460 0.096 0.000 1.214 115 W HN 0.312 nan 8.180 nan 0.000 0.563 116 H N 0.688 119.557 119.070 -0.335 0.000 3.014 116 H HA 0.501 5.059 4.556 0.003 0.000 0.337 116 H C -1.523 173.538 175.328 -0.444 0.000 1.320 116 H CA -1.305 54.135 56.048 -1.013 0.000 1.128 116 H CB 1.080 29.651 29.762 -1.985 0.000 1.862 116 H HN 0.521 nan 8.280 nan 0.000 0.536 117 Q N 0.566 120.184 119.800 -0.304 0.000 2.345 117 Q HA 0.762 5.104 4.340 0.003 0.000 0.275 117 Q C -1.457 174.618 176.000 0.125 0.000 1.063 117 Q CA -1.062 54.788 55.803 0.078 0.000 0.819 117 Q CB 3.365 32.272 28.738 0.282 0.000 1.356 117 Q HN 0.854 nan 8.270 nan 0.000 0.418 118 A N 0.894 123.804 122.820 0.149 0.000 2.422 118 A HA 0.541 4.862 4.320 0.003 0.000 0.302 118 A C -0.770 176.870 177.584 0.093 0.000 1.041 118 A CA -0.362 51.665 52.037 -0.018 0.000 0.708 118 A CB 1.537 20.238 19.000 -0.497 0.000 1.257 118 A HN 0.805 nan 8.150 nan 0.000 0.414 119 D N 0.819 121.285 120.400 0.109 0.000 3.194 119 D HA -0.052 4.590 4.640 0.003 0.000 0.290 119 D C 1.733 178.242 176.300 0.347 0.000 1.280 119 D CA 1.931 56.062 54.000 0.219 0.000 1.058 119 D CB 0.343 41.206 40.800 0.106 0.000 1.241 119 D HN 0.541 nan 8.370 nan 0.000 0.421 120 T N -2.446 112.259 114.554 0.252 0.000 3.065 120 T HA 0.129 4.480 4.350 0.003 0.000 0.252 120 T C 0.767 175.718 174.700 0.417 0.000 1.099 120 T CA -0.057 62.214 62.100 0.285 0.000 1.063 120 T CB -0.356 68.610 68.868 0.164 0.000 0.948 120 T HN 0.121 nan 8.240 nan 0.000 0.506 121 F N 0.554 120.629 119.950 0.208 0.000 3.074 121 F HA -0.235 4.294 4.527 0.003 0.000 0.289 121 F C 1.436 177.365 175.800 0.214 0.000 0.863 121 F CA 0.098 58.259 58.000 0.269 0.000 1.121 121 F CB -1.787 37.424 39.000 0.352 0.000 1.169 121 F HN 0.427 nan 8.300 nan 0.000 0.570 122 A N -0.377 122.575 122.820 0.219 0.000 2.275 122 A HA 0.058 4.379 4.320 0.003 0.000 0.212 122 A C 1.884 179.504 177.584 0.059 0.000 1.201 122 A CA 0.642 52.764 52.037 0.141 0.000 0.843 122 A CB -0.372 18.684 19.000 0.093 0.000 0.873 122 A HN 0.536 nan 8.150 nan 0.000 0.492 123 N N 1.693 120.416 118.700 0.038 0.000 2.061 123 N HA -0.184 4.557 4.740 0.003 0.000 0.193 123 N C 1.395 176.778 175.510 -0.212 0.000 1.030 123 N CA 2.336 55.327 53.050 -0.098 0.000 0.856 123 N CB -0.699 37.760 38.487 -0.047 0.000 1.023 123 N HN 0.344 nan 8.380 nan 0.000 0.424 124 A N -0.300 122.431 122.820 -0.148 0.000 1.973 124 A HA 0.153 4.475 4.320 0.003 0.000 0.210 124 A C 2.228 179.719 177.584 -0.155 0.000 1.200 124 A CA 1.054 52.853 52.037 -0.396 0.000 0.707 124 A CB -0.427 18.250 19.000 -0.537 0.000 0.862 124 A HN 0.512 nan 8.150 nan 0.000 0.461 125 S N -2.195 113.509 115.700 0.007 0.000 2.470 125 S HA 0.381 4.853 4.470 0.003 0.000 0.222 125 S C 1.509 176.138 174.600 0.048 0.000 1.024 125 S CA 1.223 59.460 58.200 0.062 0.000 0.931 125 S CB -0.024 63.261 63.200 0.141 0.000 0.791 125 S HN 1.861 nan 8.310 nan 0.000 0.513 126 G N 0.192 109.013 108.800 0.035 0.000 2.159 126 G HA2 0.040 4.002 3.960 0.003 0.000 0.256 126 G HA3 0.040 4.002 3.960 0.003 0.000 0.256 126 G C 0.036 174.966 174.900 0.050 0.000 0.977 126 G CA 0.378 45.496 45.100 0.029 0.000 0.652 126 G HN 1.245 nan 8.290 nan 0.000 0.531 127 K N 0.180 120.629 120.400 0.082 0.000 2.507 127 K HA 0.824 5.146 4.320 0.003 0.000 0.251 127 K C -2.945 173.732 176.600 0.127 0.000 0.943 127 K CA -1.266 55.077 56.287 0.092 0.000 0.794 127 K CB 1.765 34.321 32.500 0.094 0.000 1.188 127 K HN 0.101 nan 8.250 nan 0.000 0.428 128 P HA 0.120 nan 4.420 nan 0.000 0.264 128 P C -0.182 177.189 177.300 0.117 0.000 1.193 128 P CA 0.184 63.355 63.100 0.118 0.000 0.763 128 P CB 0.969 32.716 31.700 0.078 0.000 0.810 129 Q N 2.061 121.930 119.800 0.115 0.000 2.392 129 Q HA 0.199 4.541 4.340 0.003 0.000 0.219 129 Q C 0.613 176.377 176.000 -0.394 0.000 0.895 129 Q CA 0.461 56.249 55.803 -0.025 0.000 0.929 129 Q CB 0.212 29.026 28.738 0.126 0.000 1.077 129 Q HN 0.543 nan 8.270 nan 0.000 0.532 130 I N -1.754 118.630 120.570 -0.311 0.000 2.533 130 I HA 0.545 4.716 4.170 0.003 0.000 0.290 130 I C -0.983 175.107 176.117 -0.044 0.000 1.056 130 I CA -1.121 59.948 61.300 -0.384 0.000 1.057 130 I CB 1.942 39.506 38.000 -0.727 0.000 1.240 130 I HN -0.168 nan 8.210 nan 0.000 0.423 131 I N 4.454 125.022 120.570 -0.004 0.000 2.478 131 I HA 0.345 4.517 4.170 0.003 0.000 0.287 131 I C -1.046 175.211 176.117 0.234 0.000 1.042 131 I CA -0.292 61.092 61.300 0.140 0.000 1.067 131 I CB 1.573 39.594 38.000 0.035 0.000 1.233 131 I HN 0.575 nan 8.210 nan 0.000 0.431 132 W N 6.855 128.232 121.300 0.127 0.000 2.184 132 W HA 0.369 5.030 4.660 0.003 0.000 0.338 132 W C -1.989 174.650 176.519 0.200 0.000 1.257 132 W CA -1.417 56.057 57.345 0.215 0.000 1.243 132 W CB -0.244 29.345 29.460 0.216 0.000 1.122 132 W HN 0.171 nan 8.180 nan 0.000 0.585 133 P HA 0.048 nan 4.420 nan 0.000 0.266 133 P C 0.863 178.279 177.300 0.195 0.000 1.193 133 P CA 0.715 63.965 63.100 0.250 0.000 0.770 133 P CB 0.449 32.218 31.700 0.115 0.000 0.836 134 E N 2.796 123.059 120.200 0.105 0.000 2.204 134 E HA -0.245 4.107 4.350 0.003 0.000 0.195 134 E C 1.281 177.912 176.600 0.052 0.000 0.990 134 E CA 1.673 58.112 56.400 0.065 0.000 0.821 134 E CB -1.244 28.472 29.700 0.026 0.000 0.750 134 E HN 0.694 nan 8.360 nan 0.000 0.477 135 N N 0.603 119.330 118.700 0.045 0.000 2.521 135 N HA -0.064 4.678 4.740 0.003 0.000 0.188 135 N C -0.112 175.431 175.510 0.054 0.000 1.146 135 N CA 0.383 53.448 53.050 0.026 0.000 0.893 135 N CB 0.233 38.719 38.487 -0.001 0.000 0.975 135 N HN 0.350 nan 8.380 nan 0.000 0.451 136 E N -0.046 120.230 120.200 0.127 0.000 2.266 136 E HA 0.239 4.591 4.350 0.003 0.000 0.277 136 E C 0.389 177.033 176.600 0.074 0.000 1.018 136 E CA -0.014 56.526 56.400 0.234 0.000 0.840 136 E CB 1.131 31.176 29.700 0.574 0.000 1.082 136 E HN 0.544 nan 8.360 nan 0.000 0.395 137 E N 3.040 123.209 120.200 -0.052 0.000 2.479 137 E HA 0.125 4.477 4.350 0.003 0.000 0.193 137 E C 0.066 176.234 176.600 -0.720 0.000 1.049 137 E CA 0.209 56.372 56.400 -0.395 0.000 0.870 137 E CB -0.147 29.250 29.700 -0.505 0.000 0.944 137 E HN 0.330 nan 8.360 nan 0.000 0.492 138 F N -0.954 118.675 119.950 -0.536 0.000 2.450 138 F HA 0.721 5.249 4.527 0.003 0.000 0.328 138 F C 1.182 176.162 175.800 -1.368 0.000 1.068 138 F CA -0.661 56.751 58.000 -0.980 0.000 1.007 138 F CB 2.307 40.618 39.000 -1.147 0.000 1.251 138 F HN 0.096 nan 8.300 nan 0.000 0.492 139 G N -0.946 107.261 108.800 -0.989 0.000 2.766 139 G HA2 0.577 4.539 3.960 0.003 0.000 0.288 139 G HA3 0.577 4.539 3.960 0.003 0.000 0.288 139 G C -0.327 174.468 174.900 -0.175 0.000 1.408 139 G CA -0.381 44.296 45.100 -0.706 0.000 0.852 139 G HN 1.145 nan 8.290 nan 0.000 0.487 140 G N -1.296 107.696 108.800 0.321 0.000 2.601 140 G HA2 0.276 4.237 3.960 0.003 0.000 0.252 140 G HA3 0.276 4.237 3.960 0.003 0.000 0.252 140 G C 0.177 175.620 174.900 0.905 0.000 1.294 140 G CA 0.881 46.363 45.100 0.635 0.000 0.912 140 G HN 1.909 nan 8.290 nan 0.000 0.574 141 T N -0.884 114.199 114.554 0.881 0.000 2.900 141 T HA 0.544 4.896 4.350 0.003 0.000 0.303 141 T C -0.282 174.673 174.700 0.424 0.000 1.142 141 T CA -0.668 61.828 62.100 0.660 0.000 1.007 141 T CB 0.970 70.166 68.868 0.547 0.000 1.156 141 T HN 0.806 nan 8.240 nan 0.000 0.490 142 I N 4.125 124.738 120.570 0.072 0.000 2.379 142 I HA 0.241 4.413 4.170 0.003 0.000 0.290 142 I C 0.760 176.826 176.117 -0.085 0.000 1.063 142 I CA 0.029 61.194 61.300 -0.226 0.000 1.351 142 I CB 0.856 38.607 38.000 -0.416 0.000 1.410 142 I HN 0.655 nan 8.210 nan 0.000 0.505 143 T N 6.486 120.872 114.554 -0.279 0.000 2.799 143 T HA 0.424 4.775 4.350 0.003 0.000 0.286 143 T C 0.081 174.599 174.700 -0.302 0.000 0.973 143 T CA -0.378 61.495 62.100 -0.378 0.000 1.035 143 T CB 1.629 70.039 68.868 -0.764 0.000 0.932 143 T HN 0.235 nan 8.240 nan 0.000 0.469 144 V N 4.133 124.021 119.914 -0.044 0.000 2.357 144 V HA 0.370 4.492 4.120 0.003 0.000 0.284 144 V C -0.808 175.421 176.094 0.224 0.000 1.018 144 V CA -1.072 61.302 62.300 0.124 0.000 0.841 144 V CB 1.080 32.944 31.823 0.068 0.000 0.991 144 V HN 0.930 nan 8.190 nan 0.000 0.437 145 W N 4.743 126.166 121.300 0.204 0.000 2.329 145 W HA 0.579 5.240 4.660 0.002 0.000 0.312 145 W C 0.012 176.697 176.519 0.276 0.000 1.054 145 W CA -0.194 57.273 57.345 0.203 0.000 1.245 145 W CB 1.497 31.151 29.460 0.323 0.000 1.255 145 W HN 0.522 nan 8.180 nan 0.000 0.436 146 T N 5.175 119.788 114.554 0.099 0.000 2.795 146 T HA 0.496 4.848 4.350 0.003 0.000 0.282 146 T C 0.061 174.627 174.700 -0.222 0.000 0.980 146 T CA -0.471 61.755 62.100 0.211 0.000 1.012 146 T CB 1.367 70.502 68.868 0.445 0.000 0.936 146 T HN 0.526 nan 8.240 nan 0.000 0.457 147 A N 3.408 126.284 122.820 0.093 0.000 2.457 147 A HA 0.428 4.750 4.320 0.003 0.000 0.298 147 A C 0.759 178.445 177.584 0.169 0.000 1.288 147 A CA -0.375 51.673 52.037 0.017 0.000 0.956 147 A CB -0.635 18.520 19.000 0.260 0.000 1.135 147 A HN 1.044 nan 8.150 nan 0.000 0.535 148 F N 1.509 121.277 119.950 -0.303 0.000 2.512 148 F HA -0.023 4.506 4.527 0.003 0.000 0.296 148 F C 1.730 177.334 175.800 -0.328 0.000 1.110 148 F CA 0.713 58.486 58.000 -0.378 0.000 1.446 148 F CB 0.407 38.929 39.000 -0.796 0.000 1.092 148 F HN 0.646 nan 8.300 nan 0.000 0.554 149 T N -3.293 111.224 114.554 -0.061 0.000 2.910 149 T HA 0.256 4.608 4.350 0.003 0.000 0.287 149 T C -0.521 174.224 174.700 0.076 0.000 1.050 149 T CA -1.122 60.994 62.100 0.027 0.000 1.011 149 T CB 1.922 70.813 68.868 0.038 0.000 1.195 149 T HN -0.273 nan 8.240 nan 0.000 0.540 150 D N 0.959 121.411 120.400 0.086 0.000 2.423 150 D HA 0.448 5.090 4.640 0.003 0.000 0.238 150 D C -0.233 176.120 176.300 0.089 0.000 1.142 150 D CA 0.294 54.345 54.000 0.085 0.000 0.884 150 D CB 0.727 41.564 40.800 0.061 0.000 1.199 150 D HN 0.900 nan 8.370 nan 0.000 0.438 151 A N 2.045 124.926 122.820 0.102 0.000 2.340 151 A HA 0.502 4.824 4.320 0.003 0.000 0.297 151 A C -0.416 177.175 177.584 0.011 0.000 1.195 151 A CA -0.867 51.231 52.037 0.102 0.000 0.769 151 A CB 0.348 19.497 19.000 0.247 0.000 1.163 151 A HN 0.615 nan 8.150 nan 0.000 0.472 152 N N 1.158 119.830 118.700 -0.046 0.000 2.469 152 N HA 0.547 5.289 4.740 0.003 0.000 0.286 152 N C 0.522 175.922 175.510 -0.183 0.000 1.275 152 N CA -0.977 52.010 53.050 -0.105 0.000 0.790 152 N CB 0.661 39.092 38.487 -0.093 0.000 1.446 152 N HN 0.253 nan 8.380 nan 0.000 0.501 153 I N -0.426 119.973 120.570 -0.285 0.000 2.194 153 I HA -0.301 3.871 4.170 0.003 0.000 0.246 153 I C 2.178 178.080 176.117 -0.358 0.000 1.093 153 I CA 1.912 62.895 61.300 -0.529 0.000 1.355 153 I CB -0.506 37.074 38.000 -0.699 0.000 1.046 153 I HN 0.802 nan 8.210 nan 0.000 0.413 154 A N 1.395 124.067 122.820 -0.246 0.000 2.067 154 A HA -0.173 4.149 4.320 0.003 0.000 0.219 154 A C 1.671 179.089 177.584 -0.276 0.000 1.158 154 A CA 1.846 53.770 52.037 -0.188 0.000 0.661 154 A CB -0.592 18.330 19.000 -0.130 0.000 0.801 154 A HN 0.653 nan 8.150 nan 0.000 0.452 155 N N -1.441 117.046 118.700 -0.355 0.000 2.214 155 N HA 0.300 5.042 4.740 0.003 0.000 0.214 155 N C 0.594 175.905 175.510 -0.331 0.000 1.132 155 N CA 0.564 53.183 53.050 -0.717 0.000 0.856 155 N CB -0.155 37.976 38.487 -0.592 0.000 1.020 155 N HN 0.721 nan 8.380 nan 0.000 0.509 156 G N 0.619 109.342 108.800 -0.128 0.000 2.325 156 G HA2 -0.226 3.736 3.960 0.003 0.000 0.248 156 G HA3 -0.226 3.736 3.960 0.003 0.000 0.248 156 G C 0.307 175.234 174.900 0.045 0.000 1.108 156 G CA -0.330 44.790 45.100 0.034 0.000 0.881 156 G HN 0.919 nan 8.290 nan 0.000 0.494 157 C N -0.404 118.905 119.300 0.015 0.000 2.705 157 C HA 0.732 5.194 4.460 0.003 0.000 0.365 157 C C 1.619 176.506 174.990 -0.172 0.000 1.353 157 C CA -1.324 57.657 59.018 -0.061 0.000 2.339 157 C CB -0.069 27.615 27.740 -0.093 0.000 2.576 157 C HN 0.663 nan 8.230 nan 0.000 0.716 158 L N 2.374 123.291 121.223 -0.510 0.000 2.473 158 L HA 0.317 4.658 4.340 0.003 0.000 0.268 158 L C 0.621 177.075 176.870 -0.693 0.000 1.215 158 L CA 0.458 54.859 54.840 -0.732 0.000 0.823 158 L CB 0.085 41.448 42.059 -1.160 0.000 1.099 158 L HN 0.912 nan 8.230 nan 0.000 0.483 159 Q N 0.995 120.326 119.800 -0.782 0.000 2.389 159 Q HA 0.629 4.970 4.340 0.003 0.000 0.277 159 Q C -1.651 174.071 176.000 -0.463 0.000 1.082 159 Q CA -0.755 54.659 55.803 -0.648 0.000 0.810 159 Q CB 2.306 30.731 28.738 -0.521 0.000 1.374 159 Q HN 0.409 nan 8.270 nan 0.000 0.422 160 F N 0.734 120.599 119.950 -0.141 0.000 2.577 160 F HA 0.592 5.121 4.527 0.003 0.000 0.318 160 F C -0.261 175.599 175.800 0.101 0.000 1.065 160 F CA -1.426 56.543 58.000 -0.052 0.000 0.929 160 F CB 2.188 40.956 39.000 -0.388 0.000 1.237 160 F HN 0.375 nan 8.300 nan 0.000 0.468 161 I N 3.808 124.570 120.570 0.321 0.000 2.330 161 I HA 0.280 4.452 4.170 0.003 0.000 0.286 161 I C -2.460 173.758 176.117 0.169 0.000 1.025 161 I CA -2.151 59.221 61.300 0.119 0.000 1.197 161 I CB 1.136 39.069 38.000 -0.111 0.000 1.358 161 I HN 0.140 nan 8.210 nan 0.000 0.467 162 P HA 0.091 nan 4.420 nan 0.000 0.269 162 P C 0.880 178.244 177.300 0.107 0.000 1.209 162 P CA 0.429 63.684 63.100 0.258 0.000 0.776 162 P CB 0.678 32.548 31.700 0.283 0.000 0.876 163 G N 1.492 110.327 108.800 0.058 0.000 2.148 163 G HA2 -0.271 3.691 3.960 0.003 0.000 0.254 163 G HA3 -0.271 3.691 3.960 0.003 0.000 0.254 163 G C 0.677 175.575 174.900 -0.003 0.000 0.981 163 G CA 0.625 45.724 45.100 -0.002 0.000 0.670 163 G HN 0.678 nan 8.290 nan 0.000 0.528 164 T N -1.422 113.148 114.554 0.027 0.000 3.122 164 T HA 0.228 4.579 4.350 0.003 0.000 0.250 164 T C 1.925 176.633 174.700 0.014 0.000 1.067 164 T CA 1.036 63.151 62.100 0.024 0.000 0.966 164 T CB 0.282 69.186 68.868 0.059 0.000 1.002 164 T HN 0.582 nan 8.240 nan 0.000 0.542 165 Q N 1.475 121.274 119.800 -0.001 0.000 2.488 165 Q HA 0.019 4.361 4.340 0.003 0.000 0.211 165 Q C 0.635 176.557 176.000 -0.130 0.000 0.967 165 Q CA 0.871 56.659 55.803 -0.025 0.000 0.926 165 Q CB -0.450 28.285 28.738 -0.004 0.000 0.992 165 Q HN 0.461 nan 8.270 nan 0.000 0.506 166 N N 0.164 118.787 118.700 -0.127 0.000 2.184 166 N HA 0.071 4.812 4.740 0.003 0.000 0.206 166 N C -0.727 174.698 175.510 -0.142 0.000 1.151 166 N CA 0.095 53.043 53.050 -0.171 0.000 0.878 166 N CB 1.185 39.572 38.487 -0.168 0.000 1.014 166 N HN 0.038 nan 8.380 nan 0.000 0.512 167 S N 1.175 116.809 115.700 -0.110 0.000 2.789 167 S HA 0.373 4.845 4.470 0.003 0.000 0.286 167 S C -0.761 173.764 174.600 -0.126 0.000 1.153 167 S CA -0.599 57.529 58.200 -0.121 0.000 1.084 167 S CB 0.459 63.591 63.200 -0.113 0.000 1.036 167 S HN 0.049 nan 8.310 nan 0.000 0.484 168 M N 4.792 124.310 119.600 -0.137 0.000 2.219 168 M HA 0.423 4.905 4.480 0.003 0.000 0.353 168 M C 0.498 176.623 176.300 -0.291 0.000 1.304 168 M CA 0.510 55.734 55.300 -0.127 0.000 1.115 168 M CB 0.269 32.819 32.600 -0.083 0.000 1.664 168 M HN 0.574 nan 8.290 nan 0.000 0.459 169 N N 3.518 121.951 118.700 -0.445 0.000 2.220 169 N HA 0.090 4.832 4.740 0.003 0.000 0.195 169 N C -1.207 173.670 175.510 -1.055 0.000 1.123 169 N CA 0.311 52.750 53.050 -1.019 0.000 0.874 169 N CB 0.367 37.852 38.487 -1.670 0.000 0.995 169 N HN 0.593 nan 8.380 nan 0.000 0.498 170 Y N 0.031 120.218 120.300 -0.188 0.000 2.524 170 Y HA 0.380 4.932 4.550 0.003 0.000 0.344 170 Y C -0.246 175.599 175.900 -0.092 0.000 1.012 170 Y CA -1.285 56.763 58.100 -0.088 0.000 1.068 170 Y CB 1.529 40.045 38.460 0.092 0.000 1.249 170 Y HN -0.234 nan 8.280 nan 0.000 0.468 171 D N 1.248 121.677 120.400 0.048 0.000 2.462 171 D HA 0.196 4.838 4.640 0.003 0.000 0.245 171 D C -0.200 176.086 176.300 -0.024 0.000 1.122 171 D CA -0.342 53.652 54.000 -0.009 0.000 0.864 171 D CB 1.091 41.866 40.800 -0.042 0.000 1.098 171 D HN 0.729 nan 8.370 nan 0.000 0.541 172 E N 1.126 121.317 120.200 -0.014 0.000 2.511 172 E HA -0.057 4.295 4.350 0.003 0.000 0.196 172 E C 1.419 177.994 176.600 -0.042 0.000 1.066 172 E CA 0.553 56.926 56.400 -0.045 0.000 0.871 172 E CB 0.302 30.000 29.700 -0.003 0.000 0.863 172 E HN 0.564 nan 8.360 nan 0.000 0.520 173 T N -1.728 112.808 114.554 -0.031 0.000 3.081 173 T HA 0.061 4.413 4.350 0.003 0.000 0.255 173 T C 0.914 175.594 174.700 -0.035 0.000 1.113 173 T CA -0.185 61.901 62.100 -0.024 0.000 1.082 173 T CB 0.210 69.069 68.868 -0.016 0.000 0.939 173 T HN -0.171 nan 8.240 nan 0.000 0.506 174 K N 1.756 122.125 120.400 -0.051 0.000 2.219 174 K HA 0.503 4.825 4.320 0.003 0.000 0.258 174 K C 0.536 177.097 176.600 -0.064 0.000 1.008 174 K CA -0.196 56.060 56.287 -0.052 0.000 0.928 174 K CB 0.440 32.906 32.500 -0.056 0.000 0.983 174 K HN 0.407 nan 8.250 nan 0.000 0.484 175 R N 2.787 123.263 120.500 -0.040 0.000 2.265 175 R HA 0.311 4.652 4.340 0.003 0.000 0.314 175 R C 0.363 176.644 176.300 -0.031 0.000 1.053 175 R CA -0.374 55.710 56.100 -0.026 0.000 0.931 175 R CB -0.272 30.032 30.300 0.006 0.000 1.024 175 R HN 0.787 nan 8.270 nan 0.000 0.457 176 M N 0.785 120.359 119.600 -0.044 0.000 2.311 176 M HA 0.532 5.014 4.480 0.003 0.000 0.325 176 M C 0.014 176.452 176.300 0.230 0.000 1.061 176 M CA -0.678 54.640 55.300 0.031 0.000 0.957 176 M CB 2.239 34.786 32.600 -0.089 0.000 1.646 176 M HN 0.530 nan 8.290 nan 0.000 0.434 177 T N -0.011 114.695 114.554 0.253 0.000 2.817 177 T HA 0.263 4.615 4.350 0.003 0.000 0.293 177 T C -0.700 174.171 174.700 0.285 0.000 0.964 177 T CA -0.364 61.884 62.100 0.248 0.000 1.085 177 T CB 0.494 69.435 68.868 0.122 0.000 0.921 177 T HN 0.615 nan 8.240 nan 0.000 0.502 178 Y N 2.453 122.765 120.300 0.020 0.000 2.637 178 Y HA 0.270 4.821 4.550 0.003 0.000 0.350 178 Y C 0.595 176.378 175.900 -0.194 0.000 1.069 178 Y CA -0.376 57.458 58.100 -0.442 0.000 1.397 178 Y CB 0.176 38.377 38.460 -0.431 0.000 1.163 178 Y HN 0.869 nan 8.280 nan 0.000 0.527 179 E N 7.833 127.707 120.200 -0.543 0.000 4.139 179 E HA 0.156 4.508 4.350 0.003 0.000 0.227 179 E C -2.085 174.299 176.600 -0.360 0.000 1.187 179 E CA -1.547 54.653 56.400 -0.333 0.000 1.324 179 E CB 0.776 30.398 29.700 -0.130 0.000 1.207 179 E HN 0.524 nan 8.360 nan 0.000 0.422 180 P HA -0.242 nan 4.420 nan 0.000 0.222 180 P C 0.781 177.984 177.300 -0.161 0.000 1.157 180 P CA 1.475 64.368 63.100 -0.344 0.000 0.905 180 P CB 0.325 31.843 31.700 -0.304 0.000 0.792 181 D N -1.944 118.380 120.400 -0.126 0.000 2.183 181 D HA -0.032 4.609 4.640 0.003 0.000 0.203 181 D C 1.882 178.153 176.300 -0.048 0.000 0.969 181 D CA 1.225 55.185 54.000 -0.066 0.000 0.842 181 D CB -0.549 40.221 40.800 -0.049 0.000 0.957 181 D HN 0.067 nan 8.370 nan 0.000 0.484 182 A N -0.188 122.598 122.820 -0.056 0.000 2.132 182 A HA 0.035 4.356 4.320 0.003 0.000 0.213 182 A C 0.683 178.255 177.584 -0.019 0.000 1.154 182 A CA 0.274 52.293 52.037 -0.029 0.000 0.753 182 A CB 0.137 19.123 19.000 -0.023 0.000 0.826 182 A HN 0.058 nan 8.150 nan 0.000 0.469 183 N N 1.473 120.151 118.700 -0.036 0.000 3.194 183 N HA 0.178 4.920 4.740 0.003 0.000 0.271 183 N C -1.259 174.244 175.510 -0.011 0.000 1.308 183 N CA -0.016 53.027 53.050 -0.011 0.000 1.042 183 N CB 0.226 38.710 38.487 -0.004 0.000 1.310 183 N HN 0.379 nan 8.380 nan 0.000 0.502 184 N N -0.293 118.406 118.700 -0.002 0.000 2.540 184 N HA 0.134 4.876 4.740 0.003 0.000 0.275 184 N C -0.505 175.013 175.510 0.014 0.000 1.053 184 N CA -0.216 52.837 53.050 0.006 0.000 0.876 184 N CB 0.611 39.099 38.487 0.002 0.000 1.284 184 N HN 0.065 nan 8.380 nan 0.000 0.518 185 S N 0.471 116.182 115.700 0.018 0.000 3.581 185 S HA -0.145 4.327 4.470 0.003 0.000 0.354 185 S C -0.056 174.557 174.600 0.023 0.000 1.059 185 S CA 0.456 58.670 58.200 0.023 0.000 1.060 185 S CB -1.342 61.874 63.200 0.028 0.000 0.908 185 S HN 0.477 nan 8.310 nan 0.000 0.475 186 V N 1.642 121.570 119.914 0.023 0.000 2.557 186 V HA 0.012 4.133 4.120 0.003 0.000 0.301 186 V C 0.937 177.050 176.094 0.031 0.000 1.026 186 V CA 0.067 62.384 62.300 0.028 0.000 1.137 186 V CB 0.943 32.786 31.823 0.035 0.000 0.917 186 V HN 0.332 nan 8.190 nan 0.000 0.484 187 V N 6.987 126.919 119.914 0.030 0.000 2.470 187 V HA 0.231 4.353 4.120 0.003 0.000 0.276 187 V C 0.335 176.451 176.094 0.037 0.000 1.040 187 V CA -0.248 62.072 62.300 0.032 0.000 1.008 187 V CB 0.672 32.512 31.823 0.028 0.000 0.990 187 V HN 0.846 nan 8.190 nan 0.000 0.477 188 K N 3.960 124.387 120.400 0.044 0.000 2.535 188 K HA 0.363 4.684 4.320 0.003 0.000 0.253 188 K C -0.673 175.959 176.600 0.055 0.000 0.953 188 K CA -0.764 55.556 56.287 0.056 0.000 0.863 188 K CB 1.377 33.925 32.500 0.080 0.000 1.111 188 K HN 0.671 nan 8.250 nan 0.000 0.431 189 D N 2.248 122.670 120.400 0.036 0.000 2.686 189 D HA -0.204 4.438 4.640 0.003 0.000 0.235 189 D C 0.828 177.148 176.300 0.033 0.000 1.160 189 D CA 1.834 55.848 54.000 0.024 0.000 0.645 189 D CB -1.104 39.704 40.800 0.014 0.000 1.039 189 D HN 1.117 nan 8.370 nan 0.000 0.423 190 G N -2.270 106.549 108.800 0.032 0.000 2.159 190 G HA2 -0.230 3.731 3.960 0.003 0.000 0.256 190 G HA3 -0.230 3.731 3.960 0.003 0.000 0.256 190 G C 0.203 175.128 174.900 0.043 0.000 0.977 190 G CA 0.267 45.388 45.100 0.034 0.000 0.652 190 G HN 0.731 nan 8.290 nan 0.000 0.531 191 V N 0.414 120.354 119.914 0.044 0.000 2.638 191 V HA 0.484 4.605 4.120 0.003 0.000 0.306 191 V C 0.573 176.685 176.094 0.030 0.000 1.052 191 V CA -1.269 61.056 62.300 0.041 0.000 0.885 191 V CB 1.790 33.632 31.823 0.033 0.000 0.999 191 V HN 0.342 nan 8.190 nan 0.000 0.424 192 R N 4.236 124.754 120.500 0.030 0.000 2.399 192 R HA 0.455 4.796 4.340 0.003 0.000 0.324 192 R C -0.271 176.031 176.300 0.003 0.000 1.030 192 R CA 0.076 56.190 56.100 0.024 0.000 0.984 192 R CB 0.348 30.668 30.300 0.034 0.000 0.961 192 R HN 0.597 nan 8.270 nan 0.000 0.433 193 R N 0.924 121.423 120.500 -0.001 0.000 2.774 193 R HA 0.663 5.004 4.340 0.003 0.000 0.272 193 R C -0.420 175.874 176.300 -0.009 0.000 1.000 193 R CA -0.930 55.152 56.100 -0.029 0.000 0.906 193 R CB 2.565 32.840 30.300 -0.043 0.000 1.227 193 R HN 0.723 nan 8.270 nan 0.000 0.468 194 G N 0.243 109.018 108.800 -0.041 0.000 2.606 194 G HA2 0.481 4.443 3.960 0.003 0.000 0.300 194 G HA3 0.481 4.443 3.960 0.003 0.000 0.300 194 G C -1.990 172.873 174.900 -0.063 0.000 1.360 194 G CA -0.528 44.571 45.100 -0.003 0.000 0.783 194 G HN 0.397 nan 8.290 nan 0.000 0.484 195 F N 1.209 121.062 119.950 -0.162 0.000 2.584 195 F HA 0.432 4.960 4.527 0.003 0.000 0.328 195 F C 0.167 176.033 175.800 0.111 0.000 1.407 195 F CA -0.826 57.038 58.000 -0.226 0.000 1.145 195 F CB -0.106 38.983 39.000 0.148 0.000 1.440 195 F HN 0.444 nan 8.300 nan 0.000 0.580 196 F N 1.449 121.494 119.950 0.159 0.000 3.090 196 F HA -0.263 4.265 4.527 0.002 0.000 0.282 196 F C 1.333 177.310 175.800 0.296 0.000 0.923 196 F CA 0.796 58.911 58.000 0.191 0.000 0.977 196 F CB -1.544 37.535 39.000 0.132 0.000 0.954 196 F HN 0.606 nan 8.300 nan 0.000 0.695 197 G N -2.558 106.350 108.800 0.181 0.000 2.541 197 G HA2 -0.239 3.722 3.960 0.003 0.000 0.201 197 G HA3 -0.239 3.722 3.960 0.003 0.000 0.201 197 G C 0.001 174.775 174.900 -0.210 0.000 1.026 197 G CA -0.216 44.756 45.100 -0.214 0.000 0.687 197 G HN 0.407 nan 8.290 nan 0.000 0.492 198 Y N 1.029 121.481 120.300 0.252 0.000 2.496 198 Y HA 0.674 5.225 4.550 0.003 0.000 0.325 198 Y C -0.022 176.002 175.900 0.206 0.000 1.271 198 Y CA -0.364 57.881 58.100 0.242 0.000 1.368 198 Y CB 0.979 39.661 38.460 0.370 0.000 1.415 198 Y HN 0.065 nan 8.280 nan 0.000 0.527 199 D N -0.565 120.032 120.400 0.328 0.000 2.454 199 D HA 0.098 4.740 4.640 0.003 0.000 0.247 199 D C -0.249 176.144 176.300 0.156 0.000 1.129 199 D CA -0.476 53.653 54.000 0.215 0.000 0.877 199 D CB 0.143 41.029 40.800 0.143 0.000 1.082 199 D HN 0.503 nan 8.370 nan 0.000 0.537 200 Y N 3.123 123.409 120.300 -0.023 0.000 2.483 200 Y HA -0.069 4.483 4.550 0.003 0.000 0.291 200 Y C 1.974 177.876 175.900 0.004 0.000 1.143 200 Y CA 1.200 59.174 58.100 -0.209 0.000 1.289 200 Y CB 0.261 38.393 38.460 -0.547 0.000 0.983 200 Y HN 0.392 nan 8.280 nan 0.000 0.556 201 R N -0.322 120.327 120.500 0.250 0.000 2.159 201 R HA -0.217 4.125 4.340 0.003 0.000 0.237 201 R C 1.978 178.392 176.300 0.191 0.000 1.131 201 R CA 1.523 57.800 56.100 0.294 0.000 0.982 201 R CB -0.283 30.154 30.300 0.227 0.000 0.868 201 R HN 0.519 nan 8.270 nan 0.000 0.453 202 Q N 0.237 120.090 119.800 0.088 0.000 2.364 202 Q HA -0.093 4.248 4.340 0.003 0.000 0.209 202 Q C 1.550 177.547 176.000 -0.006 0.000 0.977 202 Q CA 0.856 56.680 55.803 0.034 0.000 0.885 202 Q CB 0.101 28.847 28.738 0.012 0.000 0.941 202 Q HN 0.425 nan 8.270 nan 0.000 0.464 203 L N 0.294 121.494 121.223 -0.038 0.000 2.607 203 L HA 0.079 4.421 4.340 0.003 0.000 0.228 203 L C 0.423 177.375 176.870 0.137 0.000 1.123 203 L CA -0.129 54.681 54.840 -0.051 0.000 0.890 203 L CB 0.087 41.932 42.059 -0.356 0.000 1.103 203 L HN 0.151 nan 8.230 nan 0.000 0.468 204 Q N 0.525 120.449 119.800 0.207 0.000 2.286 204 Q HA 0.001 4.343 4.340 0.003 0.000 0.290 204 Q C 1.212 177.170 176.000 -0.070 0.000 1.049 204 Q CA 0.002 55.826 55.803 0.034 0.000 0.923 204 Q CB 1.379 30.199 28.738 0.138 0.000 1.183 204 Q HN 0.310 nan 8.270 nan 0.000 0.383 205 I N 0.778 121.220 120.570 -0.214 0.000 2.163 205 I HA -0.229 3.943 4.170 0.003 0.000 0.243 205 I C 0.946 176.989 176.117 -0.124 0.000 1.085 205 I CA 1.111 62.303 61.300 -0.179 0.000 1.347 205 I CB 0.041 37.883 38.000 -0.263 0.000 1.044 205 I HN 0.630 nan 8.210 nan 0.000 0.408 206 D N 0.566 120.886 120.400 -0.134 0.000 2.414 206 D HA 0.249 4.890 4.640 0.003 0.000 0.232 206 D C 0.902 177.247 176.300 0.076 0.000 1.070 206 D CA 0.309 54.295 54.000 -0.023 0.000 0.839 206 D CB 1.461 42.253 40.800 -0.012 0.000 1.079 206 D HN 0.209 nan 8.370 nan 0.000 0.521 207 E N 3.494 123.731 120.200 0.062 0.000 2.209 207 E HA -0.213 4.138 4.350 0.003 0.000 0.196 207 E C 1.120 177.782 176.600 0.103 0.000 0.993 207 E CA 1.251 57.701 56.400 0.084 0.000 0.819 207 E CB -0.527 29.204 29.700 0.052 0.000 0.745 207 E HN 0.494 nan 8.360 nan 0.000 0.477 208 N N -1.527 117.234 118.700 0.101 0.000 2.353 208 N HA 0.065 4.807 4.740 0.003 0.000 0.185 208 N C 0.231 175.808 175.510 0.110 0.000 1.098 208 N CA 0.021 53.120 53.050 0.082 0.000 0.872 208 N CB -0.029 38.491 38.487 0.054 0.000 0.970 208 N HN 0.659 nan 8.380 nan 0.000 0.467 209 W N 2.562 123.832 121.300 -0.050 0.000 2.184 209 W HA 0.228 4.890 4.660 0.003 0.000 0.338 209 W C -0.333 176.148 176.519 -0.064 0.000 1.257 209 W CA -0.025 57.276 57.345 -0.072 0.000 1.243 209 W CB 0.680 30.075 29.460 -0.108 0.000 1.122 209 W HN -0.343 nan 8.180 nan 0.000 0.585 210 K N 4.984 124.736 120.400 -1.080 0.000 2.422 210 K HA 0.372 4.694 4.320 0.003 0.000 0.251 210 K C -2.526 172.931 176.600 -1.905 0.000 0.933 210 K CA -1.992 53.608 56.287 -1.146 0.000 0.798 210 K CB 1.293 33.448 32.500 -0.575 0.000 1.238 210 K HN 0.242 nan 8.250 nan 0.000 0.428 211 P HA -0.037 nan 4.420 nan 0.000 0.267 211 P C -0.260 176.585 177.300 -0.758 0.000 1.200 211 P CA -0.015 62.429 63.100 -1.092 0.000 0.772 211 P CB 0.408 31.524 31.700 -0.973 0.000 0.855 212 D N 1.568 121.641 120.400 -0.546 0.000 2.671 212 D HA -0.036 4.605 4.640 0.003 0.000 0.228 212 D C 1.127 177.202 176.300 -0.373 0.000 1.102 212 D CA 0.261 54.042 54.000 -0.365 0.000 1.044 212 D CB -0.559 40.113 40.800 -0.214 0.000 1.113 212 D HN 0.342 nan 8.370 nan 0.000 0.480 213 E N 1.197 121.162 120.200 -0.392 0.000 2.204 213 E HA -0.189 4.163 4.350 0.003 0.000 0.195 213 E C 1.797 178.336 176.600 -0.102 0.000 0.990 213 E CA 0.830 57.075 56.400 -0.258 0.000 0.821 213 E CB 0.147 29.783 29.700 -0.107 0.000 0.750 213 E HN 0.479 nan 8.360 nan 0.000 0.477 214 A N 0.079 122.837 122.820 -0.104 0.000 2.024 214 A HA -0.136 4.186 4.320 0.003 0.000 0.220 214 A C 2.154 179.716 177.584 -0.035 0.000 1.164 214 A CA 1.642 53.647 52.037 -0.052 0.000 0.643 214 A CB -0.184 18.781 19.000 -0.057 0.000 0.806 214 A HN 0.204 nan 8.150 nan 0.000 0.451 215 S N -0.661 115.002 115.700 -0.061 0.000 2.575 215 S HA 0.468 4.940 4.470 0.003 0.000 0.215 215 S C 0.870 175.472 174.600 0.003 0.000 0.966 215 S CA 0.164 58.347 58.200 -0.028 0.000 0.911 215 S CB -0.196 62.979 63.200 -0.042 0.000 0.780 215 S HN 0.735 nan 8.310 nan 0.000 0.514 216 A N 2.068 124.891 122.820 0.005 0.000 2.462 216 A HA 0.479 4.801 4.320 0.003 0.000 0.243 216 A C 0.288 177.923 177.584 0.085 0.000 1.076 216 A CA -0.296 51.793 52.037 0.087 0.000 0.773 216 A CB 0.118 19.236 19.000 0.198 0.000 1.010 216 A HN 0.482 nan 8.150 nan 0.000 0.493 217 V N 0.392 120.351 119.914 0.075 0.000 2.604 217 V HA 0.776 4.898 4.120 0.003 0.000 0.305 217 V C -2.691 173.367 176.094 -0.060 0.000 1.043 217 V CA -2.384 59.935 62.300 0.032 0.000 0.888 217 V CB 1.712 33.570 31.823 0.058 0.000 0.995 217 V HN 0.791 nan 8.190 nan 0.000 0.429 218 P HA 0.385 nan 4.420 nan 0.000 0.274 218 P C -0.813 176.358 177.300 -0.215 0.000 1.237 218 P CA -0.392 62.691 63.100 -0.029 0.000 0.793 218 P CB 1.210 32.939 31.700 0.049 0.000 0.977 219 M N 1.617 121.020 119.600 -0.330 0.000 2.746 219 M HA 0.200 4.682 4.480 0.003 0.000 0.209 219 M C -0.250 175.905 176.300 -0.242 0.000 1.077 219 M CA -0.263 54.809 55.300 -0.379 0.000 0.695 219 M CB -0.275 31.877 32.600 -0.746 0.000 1.416 219 M HN 0.199 nan 8.290 nan 0.000 0.459 220 Q N 2.166 121.879 119.800 -0.145 0.000 2.364 220 Q HA 0.466 4.808 4.340 0.003 0.000 0.267 220 Q C -0.805 175.170 176.000 -0.042 0.000 0.999 220 Q CA 0.650 56.400 55.803 -0.089 0.000 0.886 220 Q CB 1.048 29.739 28.738 -0.078 0.000 1.243 220 Q HN 0.610 nan 8.270 nan 0.000 0.415 221 M N 1.806 121.416 119.600 0.016 0.000 2.484 221 M HA 0.326 4.808 4.480 0.003 0.000 0.289 221 M C -1.001 175.353 176.300 0.089 0.000 1.206 221 M CA -0.864 54.477 55.300 0.069 0.000 0.892 221 M CB 2.578 35.273 32.600 0.160 0.000 1.712 221 M HN 0.425 nan 8.290 nan 0.000 0.462 222 K N 1.166 121.618 120.400 0.087 0.000 2.118 222 K HA 0.798 5.120 4.320 0.003 0.000 0.264 222 K C -0.223 176.458 176.600 0.135 0.000 1.000 222 K CA -0.768 55.575 56.287 0.093 0.000 0.929 222 K CB 1.151 33.697 32.500 0.076 0.000 1.021 222 K HN 0.691 nan 8.250 nan 0.000 0.463 223 A N 1.104 124.001 122.820 0.128 0.000 2.567 223 A HA 0.331 4.652 4.320 0.003 0.000 0.240 223 A C 1.295 178.996 177.584 0.195 0.000 1.053 223 A CA 0.857 52.984 52.037 0.150 0.000 0.755 223 A CB -1.146 17.922 19.000 0.113 0.000 0.978 223 A HN 1.236 nan 8.150 nan 0.000 0.507 224 G N 1.257 110.227 108.800 0.283 0.000 2.213 224 G HA2 -0.200 3.762 3.960 0.003 0.000 0.236 224 G HA3 -0.200 3.762 3.960 0.003 0.000 0.236 224 G C 0.257 175.397 174.900 0.400 0.000 0.991 224 G CA 0.441 45.786 45.100 0.409 0.000 0.629 224 G HN 0.930 nan 8.290 nan 0.000 0.517 225 Q N -0.323 119.660 119.800 0.305 0.000 2.260 225 Q HA 0.668 5.010 4.340 0.003 0.000 0.238 225 Q C -0.050 176.190 176.000 0.400 0.000 0.948 225 Q CA -0.323 55.622 55.803 0.237 0.000 0.895 225 Q CB 0.937 29.744 28.738 0.114 0.000 1.218 225 Q HN 0.681 nan 8.270 nan 0.000 0.470 226 F N -0.884 119.234 119.950 0.281 0.000 2.603 226 F HA 0.777 5.305 4.527 0.003 0.000 0.317 226 F C -1.262 174.734 175.800 0.327 0.000 1.066 226 F CA -1.466 56.734 58.000 0.335 0.000 0.941 226 F CB 0.916 40.097 39.000 0.302 0.000 1.291 226 F HN 0.369 nan 8.300 nan 0.000 0.472 227 I N 2.531 123.446 120.570 0.576 0.000 2.569 227 I HA 0.615 4.787 4.170 0.003 0.000 0.296 227 I C -1.328 175.174 176.117 0.641 0.000 1.028 227 I CA -1.257 60.340 61.300 0.495 0.000 1.082 227 I CB 1.836 40.092 38.000 0.427 0.000 1.264 227 I HN 0.634 nan 8.210 nan 0.000 0.429 228 I N 8.288 129.199 120.570 0.567 0.000 2.378 228 I HA 0.511 4.683 4.170 0.003 0.000 0.291 228 I C -1.087 175.356 176.117 0.542 0.000 0.992 228 I CA -0.609 60.937 61.300 0.409 0.000 1.154 228 I CB 1.018 39.155 38.000 0.228 0.000 1.315 228 I HN 0.521 nan 8.210 nan 0.000 0.448 229 F N 2.369 122.433 119.950 0.191 0.000 2.654 229 F HA 0.538 5.066 4.527 0.003 0.000 0.308 229 F C -1.428 174.446 175.800 0.124 0.000 1.108 229 F CA -1.355 56.737 58.000 0.153 0.000 0.957 229 F CB 0.668 39.545 39.000 -0.205 0.000 1.309 229 F HN 0.265 nan 8.300 nan 0.000 0.446 230 W N 2.189 123.678 121.300 0.316 0.000 2.210 230 W HA 0.319 4.981 4.660 0.003 0.000 0.330 230 W C 1.655 178.290 176.519 0.195 0.000 1.334 230 W CA 0.379 57.859 57.345 0.224 0.000 1.227 230 W CB 1.499 31.068 29.460 0.182 0.000 1.178 230 W HN 0.812 nan 8.180 nan 0.000 0.560 231 S N -0.396 115.620 115.700 0.527 0.000 2.469 231 S HA -0.224 4.248 4.470 0.003 0.000 0.238 231 S C 1.563 176.445 174.600 0.469 0.000 0.998 231 S CA 1.547 60.032 58.200 0.476 0.000 0.957 231 S CB -0.823 62.766 63.200 0.649 0.000 0.764 231 S HN 0.648 nan 8.310 nan 0.000 0.514 232 T N -0.569 114.236 114.554 0.417 0.000 3.085 232 T HA 0.252 4.604 4.350 0.003 0.000 0.263 232 T C 0.508 175.352 174.700 0.240 0.000 1.127 232 T CA -0.271 61.979 62.100 0.251 0.000 1.103 232 T CB -0.583 68.331 68.868 0.077 0.000 0.921 232 T HN 0.325 nan 8.240 nan 0.000 0.510 233 L N 2.560 123.971 121.223 0.314 0.000 2.456 233 L HA 0.305 4.647 4.340 0.003 0.000 0.272 233 L C 0.343 177.414 176.870 0.336 0.000 1.189 233 L CA -0.303 54.686 54.840 0.249 0.000 0.846 233 L CB 0.160 42.324 42.059 0.174 0.000 1.111 233 L HN 0.161 nan 8.230 nan 0.000 0.475 234 M N 6.531 126.295 119.600 0.272 0.000 2.356 234 M HA 0.123 4.605 4.480 0.003 0.000 0.348 234 M C -0.215 176.392 176.300 0.513 0.000 1.595 234 M CA 0.598 56.107 55.300 0.348 0.000 1.095 234 M CB -1.074 31.659 32.600 0.222 0.000 1.963 234 M HN 0.697 nan 8.290 nan 0.000 0.459 235 H N 1.238 120.461 119.070 0.256 0.000 2.980 235 H HA 0.927 5.485 4.556 0.003 0.000 0.367 235 H C -1.654 173.523 175.328 -0.252 0.000 1.206 235 H CA -1.014 55.088 56.048 0.089 0.000 1.126 235 H CB 1.312 31.037 29.762 -0.062 0.000 1.838 235 H HN 0.660 nan 8.280 nan 0.000 0.552 236 A N 0.906 123.399 122.820 -0.546 0.000 2.506 236 A HA 0.639 4.961 4.320 0.003 0.000 0.305 236 A C -1.115 176.092 177.584 -0.627 0.000 1.166 236 A CA -0.138 51.428 52.037 -0.785 0.000 0.638 236 A CB 1.023 18.939 19.000 -1.807 0.000 1.336 236 A HN 1.314 nan 8.150 nan 0.000 0.493 237 S N -1.091 114.280 115.700 -0.549 0.000 2.595 237 S HA 0.762 5.234 4.470 0.003 0.000 0.281 237 S C -0.962 173.396 174.600 -0.403 0.000 1.117 237 S CA -0.533 57.415 58.200 -0.420 0.000 0.873 237 S CB 0.677 63.762 63.200 -0.192 0.000 1.108 237 S HN 0.804 nan 8.310 nan 0.000 0.477 238 Y N 1.723 121.885 120.300 -0.231 0.000 2.426 238 Y HA 0.323 4.875 4.550 0.003 0.000 0.344 238 Y C -1.832 174.017 175.900 -0.086 0.000 1.256 238 Y CA -1.095 56.916 58.100 -0.148 0.000 1.451 238 Y CB 0.166 38.551 38.460 -0.125 0.000 1.342 238 Y HN 0.506 nan 8.280 nan 0.000 0.600 239 P HA -0.041 nan 4.420 nan 0.000 0.272 239 P C -0.782 176.609 177.300 0.152 0.000 1.240 239 P CA 0.018 63.187 63.100 0.115 0.000 0.791 239 P CB 0.481 32.240 31.700 0.098 0.000 0.978 240 H N 1.273 120.384 119.070 0.068 0.000 2.846 240 H HA 0.127 4.685 4.556 0.003 0.000 0.278 240 H C 1.075 176.436 175.328 0.056 0.000 1.117 240 H CA 0.149 56.235 56.048 0.063 0.000 1.406 240 H CB 0.377 30.184 29.762 0.074 0.000 1.445 240 H HN 0.311 nan 8.280 nan 0.000 0.469 241 S N 2.791 118.653 115.700 0.270 0.000 2.474 241 S HA -0.035 4.436 4.470 0.003 0.000 0.235 241 S C 1.703 176.434 174.600 0.219 0.000 0.997 241 S CA 0.571 58.881 58.200 0.184 0.000 0.949 241 S CB -0.138 63.110 63.200 0.081 0.000 0.766 241 S HN 0.927 nan 8.310 nan 0.000 0.517 242 G N 0.984 110.024 108.800 0.400 0.000 2.159 242 G HA2 -0.308 3.654 3.960 0.003 0.000 0.256 242 G HA3 -0.308 3.654 3.960 0.003 0.000 0.256 242 G C 0.485 175.482 174.900 0.161 0.000 0.977 242 G CA 0.480 45.705 45.100 0.209 0.000 0.652 242 G HN 0.585 nan 8.290 nan 0.000 0.531 243 E N 0.077 120.366 120.200 0.148 0.000 2.110 243 E HA 0.066 4.418 4.350 0.003 0.000 0.193 243 E C 1.589 178.249 176.600 0.099 0.000 0.988 243 E CA 1.093 57.546 56.400 0.088 0.000 0.804 243 E CB 0.034 29.763 29.700 0.049 0.000 0.745 243 E HN 0.459 nan 8.360 nan 0.000 0.458 244 S N -0.250 115.542 115.700 0.152 0.000 2.525 244 S HA 0.094 4.566 4.470 0.003 0.000 0.290 244 S C 0.443 175.168 174.600 0.207 0.000 1.152 244 S CA -0.735 57.559 58.200 0.156 0.000 1.072 244 S CB 1.190 64.473 63.200 0.138 0.000 1.027 244 S HN -0.040 nan 8.310 nan 0.000 0.500 245 Q N 2.011 121.893 119.800 0.136 0.000 2.320 245 Q HA 0.223 4.565 4.340 0.003 0.000 0.201 245 Q C -0.355 175.728 176.000 0.138 0.000 0.910 245 Q CA 0.392 56.259 55.803 0.108 0.000 0.946 245 Q CB 0.167 28.947 28.738 0.070 0.000 1.062 245 Q HN 0.714 nan 8.270 nan 0.000 0.503 246 E N 1.384 121.697 120.200 0.188 0.000 2.249 246 E HA 0.211 4.563 4.350 0.003 0.000 0.280 246 E C 0.233 177.015 176.600 0.304 0.000 1.016 246 E CA -0.372 56.152 56.400 0.208 0.000 0.830 246 E CB 1.179 30.981 29.700 0.171 0.000 1.081 246 E HN 0.200 nan 8.360 nan 0.000 0.395 247 M N 2.506 122.271 119.600 0.275 0.000 2.250 247 M HA 0.135 4.617 4.480 0.003 0.000 0.325 247 M C 0.054 176.485 176.300 0.219 0.000 1.084 247 M CA 0.174 55.620 55.300 0.245 0.000 1.161 247 M CB 0.846 33.571 32.600 0.207 0.000 1.481 247 M HN 0.249 nan 8.290 nan 0.000 0.449 248 R N 3.833 124.439 120.500 0.177 0.000 2.407 248 R HA 0.569 4.910 4.340 0.003 0.000 0.303 248 R C -1.966 174.352 176.300 0.029 0.000 0.981 248 R CA -0.522 55.643 56.100 0.108 0.000 0.905 248 R CB 1.440 31.815 30.300 0.125 0.000 1.099 248 R HN 0.962 nan 8.270 nan 0.000 0.459 249 M N 2.838 122.399 119.600 -0.065 0.000 2.204 249 M HA 0.450 4.931 4.480 0.003 0.000 0.293 249 M C -1.186 174.879 176.300 -0.392 0.000 0.994 249 M CA -0.383 54.792 55.300 -0.208 0.000 0.925 249 M CB 2.104 34.423 32.600 -0.469 0.000 1.577 249 M HN 0.635 nan 8.290 nan 0.000 0.439 250 G N 3.187 111.718 108.800 -0.448 0.000 2.400 250 G HA2 0.652 4.613 3.960 0.003 0.000 0.333 250 G HA3 0.652 4.613 3.960 0.003 0.000 0.333 250 G C -2.050 172.314 174.900 -0.894 0.000 1.143 250 G CA -0.416 43.951 45.100 -1.223 0.000 0.914 250 G HN 0.646 nan 8.290 nan 0.000 0.480 251 F N 2.312 121.434 119.950 -1.381 0.000 2.460 251 F HA 0.676 5.204 4.527 0.003 0.000 0.341 251 F C 0.116 175.493 175.800 -0.705 0.000 1.130 251 F CA -1.189 56.087 58.000 -1.206 0.000 0.962 251 F CB 1.604 39.494 39.000 -1.850 0.000 1.171 251 F HN 0.636 nan 8.300 nan 0.000 0.436 252 A N 4.205 126.505 122.820 -0.867 0.000 2.274 252 A HA 0.643 4.964 4.320 0.003 0.000 0.309 252 A C -0.646 176.408 177.584 -0.883 0.000 1.226 252 A CA -0.283 51.455 52.037 -0.498 0.000 0.853 252 A CB 0.227 19.240 19.000 0.021 0.000 1.146 252 A HN 0.834 nan 8.150 nan 0.000 0.518 253 S N 2.972 118.306 115.700 -0.609 0.000 2.454 253 S HA 0.715 5.187 4.470 0.003 0.000 0.306 253 S C -0.442 173.794 174.600 -0.607 0.000 1.100 253 S CA -0.903 56.877 58.200 -0.700 0.000 1.087 253 S CB 1.284 64.177 63.200 -0.511 0.000 1.019 253 S HN 0.692 nan 8.310 nan 0.000 0.480 254 R N 1.706 121.690 120.500 -0.861 0.000 2.445 254 R HA 0.518 4.859 4.340 0.003 0.000 0.308 254 R C -1.539 174.370 176.300 -0.652 0.000 0.961 254 R CA -0.593 55.140 56.100 -0.611 0.000 0.862 254 R CB 1.238 31.112 30.300 -0.710 0.000 1.144 254 R HN 0.686 nan 8.270 nan 0.000 0.447 255 Y N 0.959 121.209 120.300 -0.084 0.000 2.446 255 Y HA 0.509 5.060 4.550 0.003 0.000 0.345 255 Y C 0.126 176.034 175.900 0.012 0.000 0.984 255 Y CA -1.006 57.064 58.100 -0.050 0.000 1.058 255 Y CB 2.242 40.593 38.460 -0.181 0.000 1.220 255 Y HN 0.317 nan 8.280 nan 0.000 0.455 256 V N -0.304 119.647 119.914 0.062 0.000 3.007 256 V HA 0.753 4.875 4.120 0.003 0.000 0.311 256 V C -3.075 172.803 176.094 -0.360 0.000 1.120 256 V CA -3.381 58.807 62.300 -0.187 0.000 0.980 256 V CB 2.123 33.698 31.823 -0.414 0.000 1.033 256 V HN 0.438 nan 8.190 nan 0.000 0.429 257 P HA 0.109 nan 4.420 nan 0.000 0.267 257 P C 1.080 177.870 177.300 -0.849 0.000 1.200 257 P CA 0.666 63.256 63.100 -0.849 0.000 0.772 257 P CB 0.693 31.491 31.700 -1.504 0.000 0.855 258 S N 2.059 117.383 115.700 -0.627 0.000 2.442 258 S HA -0.180 4.292 4.470 0.003 0.000 0.236 258 S C 1.508 175.906 174.600 -0.337 0.000 1.007 258 S CA 0.902 58.869 58.200 -0.389 0.000 0.965 258 S CB -1.442 61.607 63.200 -0.250 0.000 0.773 258 S HN 0.542 nan 8.310 nan 0.000 0.504 259 F N 1.140 120.973 119.950 -0.195 0.000 2.661 259 F HA 0.447 4.976 4.527 0.003 0.000 0.298 259 F C 0.501 176.205 175.800 -0.160 0.000 1.137 259 F CA -0.700 57.221 58.000 -0.131 0.000 1.454 259 F CB -0.652 38.316 39.000 -0.052 0.000 1.103 259 F HN -0.085 nan 8.300 nan 0.000 0.577 260 V N 2.969 122.724 119.914 -0.265 0.000 2.572 260 V HA -0.054 4.067 4.120 0.003 0.000 0.291 260 V C 0.395 176.366 176.094 -0.204 0.000 1.039 260 V CA -0.504 61.596 62.300 -0.333 0.000 1.055 260 V CB -0.039 31.305 31.823 -0.798 0.000 0.969 260 V HN 0.272 nan 8.190 nan 0.000 0.482 261 H N 3.689 122.701 119.070 -0.097 0.000 2.878 261 H HA 0.211 4.768 4.556 0.003 0.000 0.290 261 H C -0.330 174.891 175.328 -0.178 0.000 1.065 261 H CA -0.276 55.718 56.048 -0.090 0.000 1.477 261 H CB 1.014 30.648 29.762 -0.213 0.000 1.484 261 H HN 0.364 nan 8.280 nan 0.000 0.504 262 V N 5.718 125.605 119.914 -0.046 0.000 2.407 262 V HA 0.001 4.123 4.120 0.003 0.000 0.278 262 V C -0.082 175.997 176.094 -0.025 0.000 1.037 262 V CA -0.504 61.667 62.300 -0.215 0.000 0.900 262 V CB -0.080 31.687 31.823 -0.095 0.000 0.983 262 V HN 0.897 nan 8.190 nan 0.000 0.459 263 Y N 4.419 124.693 120.300 -0.042 0.000 3.001 263 Y HA -0.161 4.390 4.550 0.003 0.000 0.199 263 Y C -1.744 174.180 175.900 0.040 0.000 1.320 263 Y CA -0.634 57.467 58.100 0.001 0.000 0.974 263 Y CB -1.417 37.035 38.460 -0.014 0.000 1.291 263 Y HN 0.526 nan 8.280 nan 0.000 0.465 264 P HA 0.036 nan 4.420 nan 0.000 0.267 264 P C 0.344 177.698 177.300 0.089 0.000 1.205 264 P CA 0.466 63.623 63.100 0.095 0.000 0.765 264 P CB 0.989 32.688 31.700 -0.001 0.000 0.828 265 D N 0.707 121.158 120.400 0.085 0.000 2.689 265 D HA -0.147 4.494 4.640 0.003 0.000 0.237 265 D C -1.022 175.330 176.300 0.087 0.000 1.148 265 D CA 1.128 55.172 54.000 0.072 0.000 0.656 265 D CB -1.256 39.568 40.800 0.040 0.000 1.050 265 D HN 0.248 nan 8.370 nan 0.000 0.426 266 S N -0.173 115.592 115.700 0.108 0.000 2.571 266 S HA 0.435 4.906 4.470 0.003 0.000 0.284 266 S C -0.023 174.617 174.600 0.066 0.000 1.128 266 S CA -0.473 57.784 58.200 0.095 0.000 0.970 266 S CB 1.663 64.931 63.200 0.113 0.000 1.039 266 S HN 0.328 nan 8.310 nan 0.000 0.485 267 D N -0.001 120.452 120.400 0.087 0.000 2.469 267 D HA 0.228 4.870 4.640 0.003 0.000 0.213 267 D C -0.066 176.144 176.300 -0.149 0.000 1.135 267 D CA 0.257 54.275 54.000 0.030 0.000 0.834 267 D CB 0.127 40.991 40.800 0.106 0.000 1.009 267 D HN 0.479 nan 8.370 nan 0.000 0.507 268 H N -0.746 118.268 119.070 -0.094 0.000 3.017 268 H HA 0.643 5.201 4.556 0.003 0.000 0.346 268 H C -0.981 174.261 175.328 -0.143 0.000 1.286 268 H CA -1.059 54.918 56.048 -0.118 0.000 1.120 268 H CB 1.952 31.677 29.762 -0.062 0.000 1.860 268 H HN 0.077 nan 8.280 nan 0.000 0.542 269 I N -1.664 118.887 120.570 -0.032 0.000 2.769 269 I HA 0.658 4.830 4.170 0.003 0.000 0.298 269 I C -1.176 174.952 176.117 0.018 0.000 1.128 269 I CA -0.706 60.593 61.300 -0.001 0.000 1.031 269 I CB 2.893 40.886 38.000 -0.011 0.000 1.235 269 I HN 0.535 nan 8.210 nan 0.000 0.423 270 E N 5.000 125.231 120.200 0.051 0.000 2.241 270 E HA 0.551 4.903 4.350 0.003 0.000 0.263 270 E C -1.626 175.005 176.600 0.052 0.000 0.882 270 E CA -0.319 56.099 56.400 0.030 0.000 0.769 270 E CB 1.521 31.232 29.700 0.017 0.000 1.185 270 E HN 0.863 nan 8.360 nan 0.000 0.415 271 E N 2.555 122.780 120.200 0.041 0.000 2.398 271 E HA 0.112 4.464 4.350 0.003 0.000 0.280 271 E C -0.984 175.636 176.600 0.034 0.000 1.122 271 E CA -0.926 55.506 56.400 0.054 0.000 0.873 271 E CB 0.137 29.941 29.700 0.173 0.000 1.294 271 E HN 0.528 nan 8.360 nan 0.000 0.435 272 Y N 0.290 120.554 120.300 -0.061 0.000 3.225 272 Y HA -0.209 4.342 4.550 0.003 0.000 0.211 272 Y C 1.296 176.692 175.900 -0.842 0.000 1.223 272 Y CA 1.709 59.577 58.100 -0.387 0.000 1.284 272 Y CB -1.891 36.558 38.460 -0.020 0.000 1.367 272 Y HN 1.281 nan 8.280 nan 0.000 0.566 273 G N -1.500 106.667 108.800 -1.056 0.000 2.153 273 G HA2 0.014 3.976 3.960 0.003 0.000 0.252 273 G HA3 0.014 3.976 3.960 0.003 0.000 0.252 273 G C 0.459 175.242 174.900 -0.194 0.000 0.994 273 G CA 0.257 45.010 45.100 -0.578 0.000 0.698 273 G HN 1.469 nan 8.290 nan 0.000 0.521 274 G N -1.464 107.241 108.800 -0.158 0.000 2.725 274 G HA2 0.820 4.782 3.960 0.003 0.000 0.288 274 G HA3 0.820 4.782 3.960 0.003 0.000 0.288 274 G C -0.973 173.885 174.900 -0.069 0.000 1.399 274 G CA -0.322 44.724 45.100 -0.090 0.000 0.859 274 G HN 0.688 nan 8.290 nan 0.000 0.479 275 R N -0.511 119.956 120.500 -0.055 0.000 2.584 275 R HA 0.615 4.957 4.340 0.003 0.000 0.276 275 R C -1.271 175.001 176.300 -0.047 0.000 1.046 275 R CA -0.702 55.377 56.100 -0.035 0.000 0.906 275 R CB 1.671 31.970 30.300 -0.003 0.000 1.215 275 R HN 0.764 nan 8.270 nan 0.000 0.449 276 I N -0.297 120.218 120.570 -0.090 0.000 2.769 276 I HA 0.504 4.675 4.170 0.003 0.000 0.298 276 I C -0.592 175.425 176.117 -0.168 0.000 1.128 276 I CA -0.853 60.347 61.300 -0.166 0.000 1.031 276 I CB 2.319 40.020 38.000 -0.498 0.000 1.235 276 I HN 0.486 nan 8.210 nan 0.000 0.423 277 S N 4.226 119.827 115.700 -0.166 0.000 2.565 277 S HA 0.472 4.944 4.470 0.003 0.000 0.274 277 S C 0.479 174.946 174.600 -0.222 0.000 1.309 277 S CA -0.618 57.322 58.200 -0.433 0.000 1.043 277 S CB 0.784 63.805 63.200 -0.298 0.000 0.939 277 S HN 0.699 nan 8.310 nan 0.000 0.504 278 L N 4.021 125.076 121.223 -0.281 0.000 2.629 278 L HA 0.219 4.561 4.340 0.003 0.000 0.230 278 L C 2.136 179.051 176.870 0.073 0.000 1.151 278 L CA 0.099 54.909 54.840 -0.050 0.000 0.924 278 L CB -0.379 41.567 42.059 -0.189 0.000 1.137 278 L HN 0.804 nan 8.230 nan 0.000 0.457 279 E N 1.333 121.539 120.200 0.010 0.000 2.097 279 E HA -0.232 4.119 4.350 0.003 0.000 0.196 279 E C 1.498 178.147 176.600 0.081 0.000 1.000 279 E CA 1.429 57.853 56.400 0.039 0.000 0.804 279 E CB 0.245 29.955 29.700 0.016 0.000 0.740 279 E HN 0.379 nan 8.360 nan 0.000 0.454 280 K N -0.503 119.961 120.400 0.105 0.000 2.387 280 K HA 0.017 4.339 4.320 0.003 0.000 0.198 280 K C -0.328 176.318 176.600 0.076 0.000 1.022 280 K CA -0.326 56.000 56.287 0.064 0.000 1.128 280 K CB 0.287 32.797 32.500 0.017 0.000 0.853 280 K HN 0.180 nan 8.250 nan 0.000 0.523 281 Y N 0.896 121.244 120.300 0.080 0.000 2.309 281 Y HA 0.356 4.908 4.550 0.003 0.000 0.327 281 Y C 0.245 176.204 175.900 0.099 0.000 1.172 281 Y CA -0.024 58.144 58.100 0.115 0.000 1.280 281 Y CB 1.096 39.689 38.460 0.222 0.000 1.234 281 Y HN 0.013 nan 8.280 nan 0.000 0.512 282 G N 2.955 111.127 108.800 -1.047 0.000 2.718 282 G HA2 0.600 4.562 3.960 0.003 0.000 0.295 282 G HA3 0.600 4.562 3.960 0.003 0.000 0.295 282 G C -1.671 172.580 174.900 -1.083 0.000 1.421 282 G CA -0.594 43.998 45.100 -0.847 0.000 0.902 282 G HN 0.934 nan 8.290 nan 0.000 0.501 283 A N -0.223 122.314 122.820 -0.472 0.000 2.366 283 A HA 0.669 4.990 4.320 0.003 0.000 0.249 283 A C -0.058 177.357 177.584 -0.282 0.000 1.084 283 A CA -0.241 51.674 52.037 -0.205 0.000 0.794 283 A CB 0.819 19.828 19.000 0.014 0.000 1.034 283 A HN 1.230 nan 8.150 nan 0.000 0.491 284 V N 1.680 121.410 119.914 -0.306 0.000 2.409 284 V HA 0.285 4.407 4.120 0.003 0.000 0.291 284 V C 0.113 176.061 176.094 -0.243 0.000 1.020 284 V CA -0.440 61.618 62.300 -0.404 0.000 0.848 284 V CB 1.256 32.646 31.823 -0.722 0.000 0.990 284 V HN 0.976 nan 8.190 nan 0.000 0.430 285 Q N 3.170 122.864 119.800 -0.177 0.000 2.324 285 Q HA 0.229 4.570 4.340 0.003 0.000 0.257 285 Q C 0.674 176.616 176.000 -0.097 0.000 1.080 285 Q CA -0.167 55.562 55.803 -0.123 0.000 0.907 285 Q CB 1.266 29.943 28.738 -0.102 0.000 1.274 285 Q HN 0.838 nan 8.270 nan 0.000 0.434 286 V N 2.159 122.025 119.914 -0.080 0.000 3.307 286 V HA 0.325 4.447 4.120 0.003 0.000 0.253 286 V C 0.518 176.571 176.094 -0.069 0.000 1.149 286 V CA 0.375 62.643 62.300 -0.054 0.000 1.112 286 V CB -0.050 31.773 31.823 -0.000 0.000 0.777 286 V HN 0.588 nan 8.190 nan 0.000 0.464 287 I N 1.038 121.559 120.570 -0.082 0.000 2.569 287 I HA 0.780 4.951 4.170 0.003 0.000 0.290 287 I C 0.461 176.528 176.117 -0.084 0.000 1.088 287 I CA -0.009 61.237 61.300 -0.090 0.000 1.047 287 I CB 1.562 39.492 38.000 -0.117 0.000 1.237 287 I HN 0.423 nan 8.210 nan 0.000 0.421 288 G N 4.627 113.385 108.800 -0.069 0.000 2.760 288 G HA2 -0.165 3.797 3.960 0.003 0.000 0.246 288 G HA3 -0.165 3.797 3.960 0.003 0.000 0.246 288 G C -0.362 174.504 174.900 -0.058 0.000 1.359 288 G CA 0.140 45.203 45.100 -0.061 0.000 0.861 288 G HN 0.912 nan 8.290 nan 0.000 0.541 289 D N -1.351 119.018 120.400 -0.052 0.000 2.539 289 D HA 0.496 5.138 4.640 0.003 0.000 0.232 289 D C 0.666 176.934 176.300 -0.053 0.000 1.256 289 D CA 1.196 55.167 54.000 -0.049 0.000 0.810 289 D CB -0.090 40.688 40.800 -0.037 0.000 1.090 289 D HN 1.281 nan 8.370 nan 0.000 0.519 290 E N 0.126 120.291 120.200 -0.059 0.000 2.158 290 E HA 0.639 4.991 4.350 0.003 0.000 0.271 290 E C -0.764 175.781 176.600 -0.092 0.000 0.911 290 E CA -0.686 55.676 56.400 -0.064 0.000 0.767 290 E CB 1.527 31.201 29.700 -0.043 0.000 1.120 290 E HN 0.108 nan 8.360 nan 0.000 0.405 291 T N 4.046 118.530 114.554 -0.115 0.000 2.971 291 T HA 0.601 4.952 4.350 0.003 0.000 0.304 291 T C -2.432 172.132 174.700 -0.226 0.000 1.038 291 T CA -0.901 61.097 62.100 -0.171 0.000 1.007 291 T CB 1.635 70.403 68.868 -0.166 0.000 1.055 291 T HN 0.463 nan 8.240 nan 0.000 0.451 292 P HA 0.339 nan 4.420 nan 0.000 0.269 292 P C 1.054 178.056 177.300 -0.496 0.000 1.217 292 P CA -0.076 62.717 63.100 -0.511 0.000 0.783 292 P CB 0.444 31.538 31.700 -1.010 0.000 0.898 293 E N 0.557 120.565 120.200 -0.321 0.000 2.338 293 E HA -0.177 4.175 4.350 0.003 0.000 0.197 293 E C 1.499 178.053 176.600 -0.078 0.000 1.007 293 E CA 1.307 57.618 56.400 -0.147 0.000 0.849 293 E CB -1.576 28.097 29.700 -0.045 0.000 0.774 293 E HN 0.798 nan 8.360 nan 0.000 0.506 294 Y N -0.571 119.738 120.300 0.016 0.000 2.616 294 Y HA 0.227 4.778 4.550 0.003 0.000 0.296 294 Y C 0.491 176.416 175.900 0.042 0.000 1.154 294 Y CA -0.076 58.052 58.100 0.046 0.000 1.325 294 Y CB 0.058 38.572 38.460 0.090 0.000 1.007 294 Y HN -0.015 nan 8.280 nan 0.000 0.542 295 N N 2.290 121.010 118.700 0.033 0.000 2.444 295 N HA 0.203 4.945 4.740 0.003 0.000 0.262 295 N C -1.005 174.527 175.510 0.036 0.000 0.974 295 N CA -0.543 52.551 53.050 0.073 0.000 0.933 295 N CB 1.318 39.797 38.487 -0.013 0.000 1.137 295 N HN 0.296 nan 8.380 nan 0.000 0.498 296 R N 2.823 123.383 120.500 0.099 0.000 2.401 296 R HA 0.269 4.611 4.340 0.003 0.000 0.299 296 R C -0.451 175.851 176.300 0.002 0.000 1.064 296 R CA -0.013 56.124 56.100 0.062 0.000 1.000 296 R CB 0.412 30.777 30.300 0.107 0.000 0.973 296 R HN 0.470 nan 8.270 nan 0.000 0.438 297 L N 4.846 126.048 121.223 -0.035 0.000 2.330 297 L HA 0.541 4.883 4.340 0.003 0.000 0.271 297 L C -0.245 176.584 176.870 -0.068 0.000 1.013 297 L CA -1.268 53.524 54.840 -0.081 0.000 0.816 297 L CB 1.830 43.844 42.059 -0.074 0.000 1.287 297 L HN 0.428 nan 8.230 nan 0.000 0.435 298 V N -2.168 117.687 119.914 -0.098 0.000 2.769 298 V HA 0.589 4.710 4.120 0.003 0.000 0.312 298 V C 0.473 176.625 176.094 0.097 0.000 1.058 298 V CA -0.114 62.195 62.300 0.014 0.000 0.952 298 V CB 1.384 33.230 31.823 0.038 0.000 1.019 298 V HN 0.925 nan 8.190 nan 0.000 0.445 299 T N -1.154 113.506 114.554 0.176 0.000 2.985 299 T HA 0.379 4.731 4.350 0.003 0.000 0.254 299 T C 0.325 174.973 174.700 -0.088 0.000 1.021 299 T CA 0.391 62.556 62.100 0.108 0.000 0.957 299 T CB -0.347 68.510 68.868 -0.018 0.000 1.047 299 T HN 0.842 nan 8.240 nan 0.000 0.511 300 H N 1.404 120.542 119.070 0.114 0.000 2.821 300 H HA 0.585 5.143 4.556 0.003 0.000 0.373 300 H C 0.177 175.367 175.328 -0.230 0.000 1.165 300 H CA -0.458 55.473 56.048 -0.195 0.000 1.154 300 H CB 1.689 31.378 29.762 -0.122 0.000 1.765 300 H HN 0.217 nan 8.280 nan 0.000 0.549 301 T N -1.871 112.453 114.554 -0.383 0.000 2.701 301 T HA -0.015 4.336 4.350 0.003 0.000 0.303 301 T C 1.479 176.148 174.700 -0.052 0.000 1.030 301 T CA 0.089 62.079 62.100 -0.183 0.000 1.010 301 T CB 0.493 69.230 68.868 -0.219 0.000 1.007 301 T HN 0.802 nan 8.240 nan 0.000 0.532 302 T N -1.729 112.802 114.554 -0.039 0.000 3.051 302 T HA 0.001 4.353 4.350 0.003 0.000 0.269 302 T C 1.400 176.072 174.700 -0.046 0.000 1.127 302 T CA 0.416 62.495 62.100 -0.036 0.000 1.107 302 T CB -0.300 68.545 68.868 -0.039 0.000 0.898 302 T HN 0.687 nan 8.240 nan 0.000 0.517 303 R N 0.529 120.996 120.500 -0.055 0.000 2.507 303 R HA 0.392 4.734 4.340 0.003 0.000 0.298 303 R C 1.506 177.767 176.300 -0.064 0.000 0.999 303 R CA 0.230 56.298 56.100 -0.054 0.000 1.082 303 R CB 0.288 30.560 30.300 -0.046 0.000 1.246 303 R HN 0.504 nan 8.270 nan 0.000 0.553 304 G N 1.899 110.657 108.800 -0.071 0.000 2.148 304 G HA2 -0.313 3.649 3.960 0.003 0.000 0.254 304 G HA3 -0.313 3.649 3.960 0.003 0.000 0.254 304 G C -0.021 174.884 174.900 0.008 0.000 0.981 304 G CA 0.162 45.213 45.100 -0.083 0.000 0.670 304 G HN 0.184 nan 8.290 nan 0.000 0.528 305 K N 1.162 121.530 120.400 -0.053 0.000 2.234 305 K HA 0.531 4.853 4.320 0.003 0.000 0.282 305 K C 0.849 177.311 176.600 -0.229 0.000 1.039 305 K CA -0.466 55.760 56.287 -0.102 0.000 0.928 305 K CB 0.428 32.835 32.500 -0.155 0.000 1.039 305 K HN 0.262 nan 8.250 nan 0.000 0.470 306 K N 2.990 123.281 120.400 -0.181 0.000 2.355 306 K HA 0.063 4.384 4.320 0.003 0.000 0.270 306 K C -0.445 175.909 176.600 -0.410 0.000 1.003 306 K CA 0.085 56.149 56.287 -0.371 0.000 0.957 306 K CB 0.309 32.679 32.500 -0.216 0.000 0.939 306 K HN 0.438 nan 8.250 nan 0.000 0.482 307 F N 3.260 123.129 119.950 -0.136 0.000 2.600 307 F HA 0.054 4.582 4.527 0.003 0.000 0.345 307 F C 0.693 176.446 175.800 -0.078 0.000 1.271 307 F CA 0.134 58.086 58.000 -0.081 0.000 1.138 307 F CB -0.061 38.895 39.000 -0.073 0.000 1.449 307 F HN 0.445 nan 8.300 nan 0.000 0.645 308 E N 1.128 121.352 120.200 0.040 0.000 2.372 308 E HA 0.741 5.093 4.350 0.003 0.000 0.279 308 E C -1.586 175.022 176.600 0.012 0.000 0.946 308 E CA -1.479 54.932 56.400 0.017 0.000 0.769 308 E CB 1.665 31.360 29.700 -0.009 0.000 1.230 308 E HN 0.317 nan 8.360 nan 0.000 0.442 309 A N 1.873 124.697 122.820 0.007 0.000 2.440 309 A HA 0.491 4.813 4.320 0.003 0.000 0.251 309 A C 0.485 178.086 177.584 0.029 0.000 1.089 309 A CA -0.096 51.947 52.037 0.010 0.000 0.779 309 A CB 0.312 19.307 19.000 -0.009 0.000 1.022 309 A HN 0.784 nan 8.150 nan 0.000 0.492 310 V N 0.000 119.946 119.914 0.054 0.000 2.409 310 V HA 0.000 4.122 4.120 0.003 0.000 0.244 310 V CA 0.000 62.338 62.300 0.064 0.000 1.235 310 V CB 0.000 31.860 31.823 0.061 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556