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 3i56_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 0.000 176.658 176.600 0.097 0.000 0.988 4 K CA 0.000 56.348 56.287 0.101 0.000 0.838 4 K CB 0.000 32.614 32.500 0.190 0.000 1.064 5 P HA 0.337 nan 4.420 nan 0.000 0.274 5 P C 0.312 177.642 177.300 0.050 0.000 1.237 5 P CA -0.482 62.638 63.100 0.033 0.000 0.793 5 P CB 0.697 32.393 31.700 -0.007 0.000 0.977 6 A N 0.828 123.684 122.820 0.060 0.000 2.119 6 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 6 A C 1.954 179.551 177.584 0.020 0.000 1.153 6 A CA 1.306 53.395 52.037 0.087 0.000 0.692 6 A CB -1.266 17.781 19.000 0.079 0.000 0.799 6 A HN 0.598 nan 8.150 nan 0.000 0.458 7 S N -0.297 115.385 115.700 -0.030 0.000 2.442 7 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 7 S C 1.762 176.276 174.600 -0.143 0.000 1.007 7 S CA 1.565 59.727 58.200 -0.064 0.000 0.965 7 S CB -0.572 62.594 63.200 -0.057 0.000 0.773 7 S HN 0.560 nan 8.310 nan 0.000 0.504 8 M N -0.523 118.914 119.600 -0.271 0.000 2.419 8 M HA 0.155 4.635 4.480 -0.000 0.000 0.264 8 M C 0.784 176.649 176.300 -0.726 0.000 1.082 8 M CA 1.149 56.105 55.300 -0.573 0.000 1.119 8 M CB -0.078 31.980 32.600 -0.904 0.000 1.398 8 M HN 0.414 nan 8.290 nan 0.000 0.453 9 Y N -1.492 118.803 120.300 -0.009 0.000 2.610 9 Y HA 0.210 4.760 4.550 -0.000 0.000 0.254 9 Y C 2.019 177.917 175.900 -0.003 0.000 1.110 9 Y CA -0.623 57.471 58.100 -0.009 0.000 1.238 9 Y CB 0.053 38.510 38.460 -0.005 0.000 1.322 9 Y HN 0.102 nan 8.280 nan 0.000 0.547 10 R N 0.679 121.236 120.500 0.095 0.000 2.115 10 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 10 R C -0.376 175.951 176.300 0.044 0.000 1.111 10 R CA 1.162 57.302 56.100 0.066 0.000 0.976 10 R CB -0.464 29.860 30.300 0.039 0.000 0.870 10 R HN 0.151 nan 8.270 nan 0.000 0.445 11 D N 1.189 121.607 120.400 0.029 0.000 2.354 11 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 11 D C 0.631 176.948 176.300 0.030 0.000 1.138 11 D CA -0.194 53.818 54.000 0.019 0.000 0.958 11 D CB 1.342 42.143 40.800 0.002 0.000 1.144 11 D HN 0.143 nan 8.370 nan 0.000 0.458 12 I N 1.003 121.587 120.570 0.023 0.000 3.805 12 I HA -0.034 4.136 4.170 -0.000 0.000 0.337 12 I C 0.619 176.748 176.117 0.020 0.000 1.539 12 I CA -0.118 61.199 61.300 0.028 0.000 1.176 12 I CB -0.273 37.744 38.000 0.027 0.000 1.248 12 I HN 0.217 nan 8.210 nan 0.000 0.437 13 D N 0.427 120.834 120.400 0.013 0.000 2.317 13 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 13 D C 0.791 177.093 176.300 0.004 0.000 0.966 13 D CA 0.682 54.685 54.000 0.005 0.000 0.876 13 D CB 0.156 40.953 40.800 -0.005 0.000 0.927 13 D HN 0.198 nan 8.370 nan 0.000 0.519 14 K N 0.518 120.922 120.400 0.007 0.000 2.090 14 K HA 0.388 4.708 4.320 -0.000 0.000 0.250 14 K C -2.279 174.333 176.600 0.021 0.000 1.004 14 K CA -1.707 54.580 56.287 -0.000 0.000 0.919 14 K CB 0.562 33.053 32.500 -0.015 0.000 1.045 14 K HN -0.031 nan 8.250 nan 0.000 0.471 15 P HA 0.042 nan 4.420 nan 0.000 0.274 15 P C -1.333 176.025 177.300 0.096 0.000 1.256 15 P CA -0.331 62.801 63.100 0.054 0.000 0.795 15 P CB 0.496 32.231 31.700 0.059 0.000 1.038 16 A N 1.456 124.340 122.820 0.106 0.000 2.438 16 A HA 0.157 4.477 4.320 -0.000 0.000 0.280 16 A C -1.002 176.710 177.584 0.212 0.000 1.160 16 A CA 0.257 52.371 52.037 0.128 0.000 0.821 16 A CB -1.099 17.952 19.000 0.085 0.000 1.101 16 A HN 0.497 nan 8.150 nan 0.000 0.515 17 Y N 3.752 124.085 120.300 0.054 0.000 2.842 17 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 17 Y C 1.172 177.113 175.900 0.069 0.000 1.019 17 Y CA -0.095 58.047 58.100 0.071 0.000 1.258 17 Y CB 1.012 39.509 38.460 0.062 0.000 1.106 17 Y HN 0.731 nan 8.280 nan 0.000 0.545 18 T N -0.564 113.970 114.554 -0.033 0.000 2.992 18 T HA 0.223 4.573 4.350 -0.000 0.000 0.255 18 T C 0.479 175.121 174.700 -0.098 0.000 0.938 18 T CA -0.315 61.748 62.100 -0.062 0.000 0.895 18 T CB 0.057 68.926 68.868 0.002 0.000 1.221 18 T HN 0.234 nan 8.240 nan 0.000 0.512 19 R N 2.949 123.411 120.500 -0.063 0.000 2.637 19 R HA 0.201 4.541 4.340 -0.000 0.000 0.331 19 R C 0.982 177.216 176.300 -0.111 0.000 1.166 19 R CA -0.015 56.066 56.100 -0.032 0.000 0.993 19 R CB -0.409 29.993 30.300 0.169 0.000 1.012 19 R HN 0.540 nan 8.270 nan 0.000 0.461 20 R N 1.708 122.125 120.500 -0.138 0.000 2.293 20 R HA -0.112 4.228 4.340 -0.000 0.000 0.219 20 R C 1.336 177.525 176.300 -0.185 0.000 1.091 20 R CA 0.963 56.979 56.100 -0.140 0.000 1.004 20 R CB 0.216 30.456 30.300 -0.099 0.000 0.865 20 R HN 0.578 nan 8.270 nan 0.000 0.469 21 E N -0.045 119.955 120.200 -0.333 0.000 2.418 21 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 21 E C 0.548 176.820 176.600 -0.548 0.000 1.026 21 E CA 1.103 57.207 56.400 -0.493 0.000 0.862 21 E CB -0.032 29.265 29.700 -0.672 0.000 0.799 21 E HN 0.558 nan 8.360 nan 0.000 0.518 22 Y N 0.121 120.399 120.300 -0.038 0.000 2.432 22 Y HA 0.390 4.940 4.550 -0.000 0.000 0.252 22 Y C 0.900 176.791 175.900 -0.014 0.000 1.097 22 Y CA -0.582 57.508 58.100 -0.017 0.000 1.250 22 Y CB 0.954 39.413 38.460 -0.002 0.000 1.245 22 Y HN -0.158 nan 8.280 nan 0.000 0.522 23 I N 1.580 122.172 120.570 0.037 0.000 2.378 23 I HA 0.351 4.520 4.170 -0.000 0.000 0.291 23 I C -0.098 176.016 176.117 -0.004 0.000 0.992 23 I CA -0.654 60.644 61.300 -0.004 0.000 1.154 23 I CB 1.718 39.599 38.000 -0.199 0.000 1.315 23 I HN -0.013 nan 8.210 nan 0.000 0.448 24 T N 0.961 115.538 114.554 0.038 0.000 2.924 24 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 24 T C 0.605 175.326 174.700 0.035 0.000 1.045 24 T CA -0.191 61.924 62.100 0.025 0.000 1.015 24 T CB 1.822 70.708 68.868 0.031 0.000 1.103 24 T HN 1.081 nan 8.240 nan 0.000 0.496 25 G N 1.410 110.224 108.800 0.022 0.000 2.212 25 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.255 25 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.255 25 G C -0.071 174.840 174.900 0.019 0.000 1.062 25 G CA -0.026 45.089 45.100 0.025 0.000 0.815 25 G HN 1.001 nan 8.290 nan 0.000 0.497 26 I N 1.170 121.742 120.570 0.004 0.000 2.396 26 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 26 I C -1.435 174.680 176.117 -0.003 0.000 1.056 26 I CA -1.930 59.364 61.300 -0.010 0.000 1.365 26 I CB 0.788 38.771 38.000 -0.028 0.000 1.407 26 I HN -0.063 nan 8.210 nan 0.000 0.509 27 P HA 0.142 nan 4.420 nan 0.000 0.271 27 P C 0.293 177.619 177.300 0.044 0.000 1.216 27 P CA -0.252 62.864 63.100 0.027 0.000 0.776 27 P CB 0.609 32.333 31.700 0.040 0.000 0.881 28 G N 1.502 110.341 108.800 0.065 0.000 2.554 28 G HA2 0.174 4.134 3.960 -0.000 0.000 0.238 28 G HA3 0.174 4.134 3.960 -0.000 0.000 0.238 28 G C 0.051 175.044 174.900 0.155 0.000 1.259 28 G CA -0.309 44.839 45.100 0.080 0.000 0.843 28 G HN 0.511 nan 8.290 nan 0.000 0.582 29 S N -0.271 115.522 115.700 0.156 0.000 2.533 29 S HA 0.082 4.552 4.470 -0.000 0.000 0.282 29 S C 1.477 176.135 174.600 0.097 0.000 1.304 29 S CA -0.326 58.010 58.200 0.226 0.000 1.063 29 S CB 0.474 63.764 63.200 0.151 0.000 0.881 29 S HN 0.554 nan 8.310 nan 0.000 0.493 30 K N 3.538 123.909 120.400 -0.048 0.000 2.504 30 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 30 K C 0.109 176.643 176.600 -0.110 0.000 1.036 30 K CA 0.396 56.574 56.287 -0.182 0.000 0.984 30 K CB -0.095 32.149 32.500 -0.427 0.000 0.788 30 K HN 0.636 nan 8.250 nan 0.000 0.488 31 I N 1.121 121.647 120.570 -0.073 0.000 2.533 31 I HA -0.081 4.088 4.170 -0.000 0.000 0.284 31 I C 1.329 177.413 176.117 -0.056 0.000 1.109 31 I CA -0.372 60.867 61.300 -0.102 0.000 1.412 31 I CB 1.302 39.192 38.000 -0.183 0.000 1.396 31 I HN 0.098 nan 8.210 nan 0.000 0.543 32 A N 6.291 129.074 122.820 -0.061 0.000 1.832 32 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 32 A C 0.511 178.100 177.584 0.009 0.000 1.242 32 A CA 1.077 53.105 52.037 -0.017 0.000 0.603 32 A CB -0.096 18.896 19.000 -0.014 0.000 0.902 32 A HN 0.775 nan 8.150 nan 0.000 0.455 33 Q N -2.856 116.934 119.800 -0.017 0.000 2.389 33 Q HA 0.640 4.980 4.340 -0.000 0.000 0.277 33 Q C -0.605 175.373 176.000 -0.036 0.000 1.082 33 Q CA -0.520 55.308 55.803 0.042 0.000 0.810 33 Q CB 1.192 29.969 28.738 0.065 0.000 1.374 33 Q HN 0.432 nan 8.270 nan 0.000 0.422 34 H N -0.331 118.728 119.070 -0.018 0.000 2.520 34 H HA 0.228 4.784 4.556 -0.000 0.000 0.279 34 H C -0.391 174.968 175.328 0.052 0.000 0.990 34 H CA 0.352 56.374 56.048 -0.044 0.000 1.288 34 H CB 0.788 30.455 29.762 -0.158 0.000 1.446 34 H HN 0.213 nan 8.280 nan 0.000 0.538 35 K N 1.371 121.880 120.400 0.182 0.000 2.253 35 K HA 0.361 4.681 4.320 -0.000 0.000 0.277 35 K C -0.598 176.058 176.600 0.093 0.000 1.053 35 K CA 0.049 56.420 56.287 0.140 0.000 0.892 35 K CB 1.678 34.248 32.500 0.117 0.000 1.102 35 K HN 0.162 nan 8.250 nan 0.000 0.469 36 M N 0.214 119.867 119.600 0.088 0.000 2.716 36 M HA 0.466 4.946 4.480 -0.000 0.000 0.307 36 M C 0.751 176.998 176.300 -0.087 0.000 1.223 36 M CA -0.096 55.231 55.300 0.044 0.000 0.871 36 M CB 2.243 34.915 32.600 0.121 0.000 1.739 36 M HN 0.859 nan 8.290 nan 0.000 0.475 37 G N 1.198 109.856 108.800 -0.237 0.000 2.509 37 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 37 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 37 G C -0.515 174.182 174.900 -0.339 0.000 1.152 37 G CA -0.475 44.231 45.100 -0.658 0.000 0.951 37 G HN 0.676 nan 8.290 nan 0.000 0.559 38 R N 1.604 121.920 120.500 -0.307 0.000 2.565 38 R HA 0.298 4.638 4.340 -0.000 0.000 0.286 38 R C 1.501 177.772 176.300 -0.049 0.000 1.256 38 R CA 0.323 56.352 56.100 -0.119 0.000 1.238 38 R CB 0.412 30.680 30.300 -0.053 0.000 1.153 38 R HN 0.670 nan 8.270 nan 0.000 0.553 39 K N 0.536 120.914 120.400 -0.036 0.000 2.555 39 K HA -0.118 4.202 4.320 -0.000 0.000 0.193 39 K C 0.959 177.564 176.600 0.008 0.000 1.032 39 K CA 0.961 57.248 56.287 -0.000 0.000 1.004 39 K CB 0.300 32.808 32.500 0.013 0.000 0.804 39 K HN 0.424 nan 8.250 nan 0.000 0.496 40 Q N 0.839 120.640 119.800 0.003 0.000 2.302 40 Q HA 0.076 4.416 4.340 -0.000 0.000 0.202 40 Q C 0.338 176.341 176.000 0.005 0.000 0.936 40 Q CA 0.370 56.175 55.803 0.003 0.000 0.886 40 Q CB 0.336 29.073 28.738 -0.002 0.000 0.986 40 Q HN 0.237 nan 8.270 nan 0.000 0.487 41 K N 1.173 121.585 120.400 0.019 0.000 2.126 41 K HA 0.067 4.387 4.320 -0.000 0.000 0.257 41 K C -0.843 175.777 176.600 0.034 0.000 1.007 41 K CA -0.328 55.974 56.287 0.026 0.000 0.928 41 K CB 0.766 33.305 32.500 0.064 0.000 1.013 41 K HN -0.143 nan 8.250 nan 0.000 0.473 42 D N 0.527 120.929 120.400 0.002 0.000 2.348 42 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 42 D C 0.523 176.815 176.300 -0.013 0.000 1.110 42 D CA -0.015 53.970 54.000 -0.025 0.000 0.967 42 D CB 1.415 42.188 40.800 -0.044 0.000 1.139 42 D HN 0.569 nan 8.370 nan 0.000 0.466 43 A N 0.772 123.488 122.820 -0.173 0.000 2.067 43 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 43 A C 1.275 178.763 177.584 -0.160 0.000 1.156 43 A CA 0.910 52.664 52.037 -0.472 0.000 0.683 43 A CB -0.076 18.402 19.000 -0.870 0.000 0.808 43 A HN 0.494 nan 8.150 nan 0.000 0.455 44 D N 0.073 120.436 120.400 -0.061 0.000 2.347 44 D HA -0.046 4.594 4.640 -0.000 0.000 0.213 44 D C 0.142 176.443 176.300 0.002 0.000 0.985 44 D CA 0.510 54.511 54.000 0.001 0.000 0.879 44 D CB -0.085 40.709 40.800 -0.010 0.000 0.919 44 D HN 0.320 nan 8.370 nan 0.000 0.526 45 D N -0.301 120.071 120.400 -0.047 0.000 2.363 45 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 45 D C -0.209 175.888 176.300 -0.338 0.000 1.020 45 D CA 0.376 54.255 54.000 -0.201 0.000 0.892 45 D CB -0.052 40.562 40.800 -0.310 0.000 0.900 45 D HN 0.291 nan 8.370 nan 0.000 0.531 46 Y N -0.639 119.682 120.300 0.035 0.000 2.352 46 Y HA 0.298 4.848 4.550 -0.000 0.000 0.339 46 Y C -1.461 174.494 175.900 0.092 0.000 0.992 46 Y CA -2.147 56.002 58.100 0.082 0.000 1.100 46 Y CB 1.923 40.473 38.460 0.149 0.000 1.192 46 Y HN -0.194 nan 8.280 nan 0.000 0.458 47 P HA -0.052 nan 4.420 nan 0.000 0.222 47 P C -0.577 176.819 177.300 0.160 0.000 1.153 47 P CA 0.939 64.129 63.100 0.149 0.000 0.798 47 P CB 0.444 32.208 31.700 0.106 0.000 0.796 48 V N 0.537 120.569 119.914 0.198 0.000 2.448 48 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 48 V C -0.270 175.922 176.094 0.162 0.000 1.025 48 V CA -0.585 61.804 62.300 0.148 0.000 0.859 48 V CB 1.801 33.685 31.823 0.102 0.000 0.988 48 V HN -0.076 nan 8.190 nan 0.000 0.431 49 Q N 5.177 125.054 119.800 0.128 0.000 2.347 49 Q HA 0.615 4.955 4.340 -0.000 0.000 0.265 49 Q C -1.641 174.368 176.000 0.016 0.000 1.024 49 Q CA -0.430 55.418 55.803 0.074 0.000 0.731 49 Q CB 1.510 30.353 28.738 0.175 0.000 1.245 49 Q HN 0.789 nan 8.270 nan 0.000 0.472 50 I N 2.296 122.856 120.570 -0.017 0.000 2.406 50 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 50 I C -0.377 175.865 176.117 0.207 0.000 0.999 50 I CA -0.674 60.679 61.300 0.088 0.000 1.124 50 I CB 2.121 40.178 38.000 0.094 0.000 1.289 50 I HN 0.464 nan 8.210 nan 0.000 0.441 51 S N 5.855 121.653 115.700 0.163 0.000 2.537 51 S HA 0.581 5.051 4.470 -0.000 0.000 0.301 51 S C -0.686 173.889 174.600 -0.042 0.000 1.092 51 S CA -0.580 57.664 58.200 0.074 0.000 1.048 51 S CB 2.161 65.366 63.200 0.009 0.000 1.053 51 S HN 0.411 nan 8.310 nan 0.000 0.501 52 L N 3.276 124.294 121.223 -0.342 0.000 2.262 52 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 52 L C -1.224 175.559 176.870 -0.145 0.000 1.035 52 L CA -0.083 54.531 54.840 -0.378 0.000 0.820 52 L CB 0.019 41.635 42.059 -0.737 0.000 1.204 52 L HN 0.593 nan 8.230 nan 0.000 0.424 53 I N 5.522 126.051 120.570 -0.067 0.000 2.354 53 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 53 I C -0.339 175.757 176.117 -0.036 0.000 0.989 53 I CA -0.862 60.414 61.300 -0.041 0.000 1.188 53 I CB 1.828 39.817 38.000 -0.019 0.000 1.342 53 I HN 0.226 nan 8.210 nan 0.000 0.457 54 V N 7.152 127.045 119.914 -0.036 0.000 2.508 54 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 54 V C 1.121 177.197 176.094 -0.030 0.000 1.041 54 V CA 0.239 62.519 62.300 -0.032 0.000 1.016 54 V CB 0.965 32.770 31.823 -0.031 0.000 0.984 54 V HN 0.805 nan 8.190 nan 0.000 0.478 55 E N 2.728 122.906 120.200 -0.037 0.000 2.250 55 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 55 E C 0.216 176.801 176.600 -0.025 0.000 0.986 55 E CA 0.439 56.819 56.400 -0.034 0.000 0.849 55 E CB 0.490 30.162 29.700 -0.047 0.000 0.797 55 E HN 0.753 nan 8.360 nan 0.000 0.482 56 E N 0.372 120.558 120.200 -0.023 0.000 2.263 56 E HA 0.253 4.603 4.350 -0.000 0.000 0.264 56 E C -0.968 175.627 176.600 -0.009 0.000 0.923 56 E CA -0.468 55.923 56.400 -0.016 0.000 0.802 56 E CB 1.911 31.602 29.700 -0.016 0.000 1.228 56 E HN -0.193 nan 8.360 nan 0.000 0.417 57 T N 1.885 116.437 114.554 -0.004 0.000 2.776 57 T HA 0.304 4.654 4.350 -0.000 0.000 0.292 57 T C -0.045 174.659 174.700 0.007 0.000 0.921 57 T CA -0.422 61.680 62.100 0.002 0.000 1.038 57 T CB -0.356 68.515 68.868 0.005 0.000 0.910 57 T HN 0.309 nan 8.240 nan 0.000 0.536 58 V N 1.656 121.576 119.914 0.009 0.000 3.156 58 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 58 V C -0.951 175.157 176.094 0.025 0.000 1.208 58 V CA -1.354 60.956 62.300 0.016 0.000 1.063 58 V CB 2.133 33.964 31.823 0.014 0.000 1.098 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 Q N 1.099 120.921 119.800 0.036 0.000 2.341 59 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 59 Q C -1.592 174.436 176.000 0.046 0.000 1.013 59 Q CA -0.397 55.432 55.803 0.045 0.000 0.798 59 Q CB 2.174 30.950 28.738 0.064 0.000 1.253 59 Q HN 0.656 nan 8.270 nan 0.000 0.457 60 L N 2.938 124.179 121.223 0.031 0.000 2.287 60 L HA 0.525 4.865 4.340 -0.000 0.000 0.287 60 L C 0.320 177.210 176.870 0.033 0.000 1.022 60 L CA -0.728 54.130 54.840 0.031 0.000 0.814 60 L CB 1.057 43.120 42.059 0.007 0.000 1.217 60 L HN 0.375 nan 8.230 nan 0.000 0.420 61 R N 1.201 121.735 120.500 0.056 0.000 2.738 61 R HA 0.036 4.376 4.340 -0.000 0.000 0.268 61 R C 1.241 177.627 176.300 0.143 0.000 1.062 61 R CA -0.502 55.644 56.100 0.075 0.000 1.158 61 R CB 0.521 30.882 30.300 0.103 0.000 1.046 61 R HN 0.646 nan 8.270 nan 0.000 0.493 62 H N 0.841 119.884 119.070 -0.045 0.000 2.421 62 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 62 H C 1.616 176.920 175.328 -0.039 0.000 1.087 62 H CA 1.606 57.625 56.048 -0.050 0.000 1.330 62 H CB -0.759 28.975 29.762 -0.047 0.000 1.388 62 H HN 0.785 nan 8.280 nan 0.000 0.526 63 G N -0.060 108.740 108.800 0.001 0.000 2.421 63 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 63 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 63 G C 1.812 176.695 174.900 -0.028 0.000 1.143 63 G CA 0.778 45.802 45.100 -0.127 0.000 0.784 63 G HN 0.508 nan 8.290 nan 0.000 0.541 64 S N 0.043 115.761 115.700 0.030 0.000 2.395 64 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 64 S C 2.162 176.785 174.600 0.038 0.000 1.027 64 S CA 0.181 58.404 58.200 0.039 0.000 0.965 64 S CB -0.101 63.132 63.200 0.055 0.000 0.812 64 S HN 0.136 nan 8.310 nan 0.000 0.482 65 L N 1.889 123.124 121.223 0.019 0.000 2.083 65 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 65 L C 2.418 179.296 176.870 0.013 0.000 1.083 65 L CA 1.732 56.568 54.840 -0.006 0.000 0.752 65 L CB -1.030 40.989 42.059 -0.067 0.000 0.899 65 L HN 0.260 nan 8.230 nan 0.000 0.433 66 E N -0.376 119.808 120.200 -0.027 0.000 2.072 66 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 66 E C 2.157 178.754 176.600 -0.005 0.000 0.982 66 E CA 1.336 57.713 56.400 -0.039 0.000 0.803 66 E CB -0.198 29.448 29.700 -0.091 0.000 0.755 66 E HN 0.317 nan 8.360 nan 0.000 0.453 67 A N 0.308 123.127 122.820 -0.002 0.000 2.019 67 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 67 A C 2.357 179.956 177.584 0.024 0.000 1.164 67 A CA 2.099 54.139 52.037 0.005 0.000 0.644 67 A CB -0.781 18.222 19.000 0.004 0.000 0.805 67 A HN 0.429 nan 8.150 nan 0.000 0.449 68 S N -1.046 114.694 115.700 0.067 0.000 2.425 68 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 68 S C 2.028 176.664 174.600 0.059 0.000 1.024 68 S CA 0.711 58.965 58.200 0.090 0.000 0.951 68 S CB -0.345 62.973 63.200 0.196 0.000 0.796 68 S HN 0.553 nan 8.310 nan 0.000 0.498 69 R N 0.364 120.956 120.500 0.153 0.000 2.073 69 R HA 0.087 4.427 4.340 -0.000 0.000 0.229 69 R C 2.228 178.526 176.300 -0.003 0.000 1.120 69 R CA 1.100 57.268 56.100 0.113 0.000 0.967 69 R CB -0.563 29.863 30.300 0.209 0.000 0.862 69 R HN 0.441 nan 8.270 nan 0.000 0.436 70 L N 0.964 122.189 121.223 0.004 0.000 1.976 70 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 70 L C 2.287 179.142 176.870 -0.025 0.000 1.071 70 L CA 2.367 57.201 54.840 -0.011 0.000 0.746 70 L CB -0.696 41.356 42.059 -0.012 0.000 0.890 70 L HN 0.238 nan 8.230 nan 0.000 0.432 71 S N -1.251 114.429 115.700 -0.032 0.000 2.547 71 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 71 S C 1.717 176.275 174.600 -0.069 0.000 0.980 71 S CA 0.609 58.782 58.200 -0.045 0.000 0.941 71 S CB -0.432 62.739 63.200 -0.048 0.000 0.763 71 S HN 0.448 nan 8.310 nan 0.000 0.532 72 A N 2.355 125.118 122.820 -0.096 0.000 1.909 72 A HA 0.205 4.525 4.320 -0.000 0.000 0.209 72 A C 2.140 179.660 177.584 -0.108 0.000 1.247 72 A CA 0.654 52.609 52.037 -0.137 0.000 0.660 72 A CB -0.770 18.071 19.000 -0.265 0.000 0.910 72 A HN 0.580 nan 8.150 nan 0.000 0.465 73 N N -0.638 118.015 118.700 -0.079 0.000 2.331 73 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 73 N C 1.931 177.422 175.510 -0.031 0.000 1.019 73 N CA 0.495 53.527 53.050 -0.031 0.000 0.881 73 N CB -0.073 38.436 38.487 0.037 0.000 0.972 73 N HN 0.389 nan 8.380 nan 0.000 0.435 74 R N -0.455 120.032 120.500 -0.022 0.000 2.115 74 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 74 R C 1.880 178.164 176.300 -0.026 0.000 1.111 74 R CA 1.085 57.175 56.100 -0.017 0.000 0.976 74 R CB -0.154 30.142 30.300 -0.007 0.000 0.870 74 R HN 0.336 nan 8.270 nan 0.000 0.445 75 H N 0.023 119.014 119.070 -0.130 0.000 2.436 75 H HA 0.049 4.605 4.556 -0.000 0.000 0.294 75 H C 1.789 176.988 175.328 -0.216 0.000 1.048 75 H CA 1.207 57.164 56.048 -0.152 0.000 1.353 75 H CB 0.036 29.706 29.762 -0.154 0.000 1.414 75 H HN 0.087 nan 8.280 nan 0.000 0.536 76 L N -0.408 120.640 121.223 -0.292 0.000 2.217 76 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 76 L C 2.090 178.696 176.870 -0.440 0.000 1.107 76 L CA 0.763 55.276 54.840 -0.545 0.000 0.783 76 L CB -0.123 41.452 42.059 -0.808 0.000 0.919 76 L HN 0.342 nan 8.230 nan 0.000 0.442 77 I N -0.537 119.910 120.570 -0.206 0.000 2.500 77 I HA -0.229 3.941 4.170 -0.000 0.000 0.252 77 I C 2.614 178.650 176.117 -0.134 0.000 1.142 77 I CA 0.908 62.160 61.300 -0.080 0.000 1.451 77 I CB -0.067 37.932 38.000 -0.001 0.000 1.093 77 I HN 0.203 nan 8.210 nan 0.000 0.430 78 K N 0.731 121.016 120.400 -0.191 0.000 2.062 78 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 78 K C 1.843 178.281 176.600 -0.269 0.000 1.051 78 K CA 1.220 57.391 56.287 -0.193 0.000 0.941 78 K CB 0.198 32.595 32.500 -0.172 0.000 0.719 78 K HN 0.172 nan 8.250 nan 0.000 0.440 79 E N 0.291 120.228 120.200 -0.438 0.000 2.190 79 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 79 E C 1.741 178.056 176.600 -0.475 0.000 0.978 79 E CA 0.656 56.731 56.400 -0.542 0.000 0.839 79 E CB 0.346 29.521 29.700 -0.875 0.000 0.787 79 E HN 0.356 nan 8.360 nan 0.000 0.473 80 L N -0.433 120.563 121.223 -0.378 0.000 2.766 80 L HA 0.333 4.673 4.340 -0.000 0.000 0.242 80 L C 0.829 177.655 176.870 -0.074 0.000 1.136 80 L CA 0.069 54.774 54.840 -0.224 0.000 0.933 80 L CB 0.203 42.135 42.059 -0.213 0.000 1.241 80 L HN 0.021 nan 8.230 nan 0.000 0.522 81 G N 1.099 109.851 108.800 -0.080 0.000 2.746 81 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.685 81 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.685 81 G C 0.130 175.057 174.900 0.046 0.000 1.350 81 G CA -0.356 44.733 45.100 -0.019 0.000 0.837 81 G HN 0.300 nan 8.290 nan 0.000 0.564 82 E N 0.118 120.338 120.200 0.033 0.000 2.409 82 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 82 E C 1.302 177.931 176.600 0.048 0.000 1.024 82 E CA 1.176 57.605 56.400 0.048 0.000 0.861 82 E CB 0.199 29.911 29.700 0.020 0.000 0.788 82 E HN 0.560 nan 8.360 nan 0.000 0.521 83 E N 0.161 120.389 120.200 0.047 0.000 3.306 83 E HA 0.150 4.500 4.350 -0.000 0.000 0.197 83 E C -0.041 176.588 176.600 0.047 0.000 0.980 83 E CA -0.459 55.954 56.400 0.022 0.000 1.259 83 E CB 1.003 30.707 29.700 0.008 0.000 1.112 83 E HN 0.110 nan 8.360 nan 0.000 0.458 84 G N 0.435 109.313 108.800 0.131 0.000 2.667 84 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.250 84 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.250 84 G C -0.140 174.873 174.900 0.189 0.000 1.212 84 G CA -0.292 44.925 45.100 0.194 0.000 0.874 84 G HN 0.093 nan 8.290 nan 0.000 0.561 85 D N -0.124 120.411 120.400 0.225 0.000 2.619 85 D HA 0.381 5.021 4.640 -0.000 0.000 0.224 85 D C -0.502 176.028 176.300 0.383 0.000 1.133 85 D CA 0.012 54.174 54.000 0.271 0.000 1.017 85 D CB -0.459 40.485 40.800 0.239 0.000 1.077 85 D HN 0.389 nan 8.370 nan 0.000 0.503 86 Y N -1.373 118.972 120.300 0.074 0.000 2.655 86 Y HA 0.568 5.118 4.550 -0.000 0.000 0.336 86 Y C -1.674 174.152 175.900 -0.124 0.000 1.154 86 Y CA -1.486 56.519 58.100 -0.158 0.000 1.055 86 Y CB 1.176 39.559 38.460 -0.129 0.000 1.295 86 Y HN -0.057 nan 8.280 nan 0.000 0.465 87 K N 2.569 122.857 120.400 -0.187 0.000 2.589 87 K HA 0.528 4.848 4.320 -0.000 0.000 0.253 87 K C -2.163 174.550 176.600 0.189 0.000 0.974 87 K CA -0.805 55.432 56.287 -0.083 0.000 0.835 87 K CB 2.170 34.650 32.500 -0.034 0.000 1.272 87 K HN 0.973 nan 8.250 nan 0.000 0.444 88 M N 2.453 122.180 119.600 0.211 0.000 2.436 88 M HA 0.423 4.903 4.480 -0.000 0.000 0.331 88 M C -1.358 175.104 176.300 0.271 0.000 1.135 88 M CA -0.078 55.377 55.300 0.259 0.000 0.987 88 M CB 2.414 35.173 32.600 0.264 0.000 1.687 88 M HN 0.812 nan 8.290 nan 0.000 0.445 89 T N 4.489 119.229 114.554 0.309 0.000 2.861 89 T HA 0.521 4.871 4.350 -0.000 0.000 0.287 89 T C -1.363 173.506 174.700 0.281 0.000 1.003 89 T CA -0.642 61.630 62.100 0.286 0.000 0.977 89 T CB 1.619 70.665 68.868 0.298 0.000 0.996 89 T HN 0.595 nan 8.240 nan 0.000 0.448 90 L N 4.271 125.600 121.223 0.176 0.000 2.283 90 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 90 L C 1.404 178.268 176.870 -0.009 0.000 1.033 90 L CA -0.474 54.317 54.840 -0.082 0.000 0.848 90 L CB 0.464 42.387 42.059 -0.227 0.000 1.226 90 L HN 0.646 nan 8.230 nan 0.000 0.429 91 R N 1.924 122.407 120.500 -0.028 0.000 2.275 91 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 91 R C -0.209 176.173 176.300 0.136 0.000 0.989 91 R CA 0.079 56.234 56.100 0.093 0.000 1.016 91 R CB -0.140 30.218 30.300 0.097 0.000 0.918 91 R HN 0.324 nan 8.270 nan 0.000 0.473 92 K N 1.443 121.836 120.400 -0.012 0.000 2.156 92 K HA 0.309 4.629 4.320 -0.000 0.000 0.271 92 K C -0.995 175.605 176.600 -0.000 0.000 0.995 92 K CA -0.580 55.740 56.287 0.055 0.000 0.890 92 K CB 0.980 33.454 32.500 -0.043 0.000 1.073 92 K HN -0.109 nan 8.250 nan 0.000 0.454 93 F N 3.153 123.084 119.950 -0.031 0.000 2.480 93 F HA 0.301 4.828 4.527 -0.000 0.000 0.329 93 F C -1.626 173.992 175.800 -0.304 0.000 1.091 93 F CA -2.327 55.575 58.000 -0.163 0.000 0.972 93 F CB 1.650 40.428 39.000 -0.369 0.000 1.150 93 F HN 0.294 nan 8.300 nan 0.000 0.467 94 P HA 0.101 nan 4.420 nan 0.000 0.260 94 P C -0.016 177.198 177.300 -0.144 0.000 1.651 94 P CA 0.196 63.244 63.100 -0.086 0.000 1.139 94 P CB 0.098 31.780 31.700 -0.030 0.000 1.756 95 H N 0.583 119.695 119.070 0.069 0.000 2.431 95 H HA 0.030 4.586 4.556 -0.000 0.000 0.295 95 H C 0.889 176.220 175.328 0.005 0.000 1.038 95 H CA 0.560 56.627 56.048 0.032 0.000 1.360 95 H CB 0.143 29.923 29.762 0.030 0.000 1.433 95 H HN 0.363 nan 8.280 nan 0.000 0.536 96 Q N 2.088 121.967 119.800 0.130 0.000 2.286 96 Q HA 0.161 4.501 4.340 -0.000 0.000 0.267 96 Q C -0.837 175.191 176.000 0.046 0.000 1.028 96 Q CA -0.098 55.762 55.803 0.095 0.000 0.901 96 Q CB 0.539 29.334 28.738 0.093 0.000 1.183 96 Q HN -0.041 nan 8.270 nan 0.000 0.392 97 V N 6.390 126.346 119.914 0.071 0.000 2.498 97 V HA 0.277 4.397 4.120 -0.000 0.000 0.279 97 V C 0.109 176.291 176.094 0.146 0.000 1.048 97 V CA -0.476 61.857 62.300 0.054 0.000 0.967 97 V CB 0.704 32.509 31.823 -0.029 0.000 0.988 97 V HN 0.707 nan 8.190 nan 0.000 0.473 98 L N 5.983 127.192 121.223 -0.023 0.000 2.317 98 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 98 L C 0.260 177.086 176.870 -0.073 0.000 1.024 98 L CA -0.585 54.193 54.840 -0.104 0.000 0.810 98 L CB 1.350 43.137 42.059 -0.453 0.000 1.240 98 L HN 0.610 nan 8.230 nan 0.000 0.427 99 R N 1.388 121.871 120.500 -0.028 0.000 2.856 99 R HA 0.715 5.055 4.340 -0.000 0.000 0.258 99 R C -0.966 175.380 176.300 0.075 0.000 1.066 99 R CA -0.935 55.141 56.100 -0.040 0.000 1.045 99 R CB 2.062 32.221 30.300 -0.236 0.000 1.178 99 R HN 0.536 nan 8.270 nan 0.000 0.499 100 E N 0.824 121.044 120.200 0.034 0.000 2.347 100 E HA 0.085 4.435 4.350 -0.000 0.000 0.285 100 E C -1.626 174.984 176.600 0.017 0.000 0.925 100 E CA -0.564 55.877 56.400 0.068 0.000 0.779 100 E CB 1.626 31.406 29.700 0.134 0.000 1.233 100 E HN 0.447 nan 8.360 nan 0.000 0.414 101 N N 4.057 122.757 118.700 -0.000 0.000 2.807 101 N HA 0.075 4.815 4.740 -0.000 0.000 0.259 101 N C -0.896 174.623 175.510 0.016 0.000 1.149 101 N CA -0.006 53.046 53.050 0.004 0.000 1.042 101 N CB 0.187 38.670 38.487 -0.008 0.000 1.367 101 N HN 0.355 nan 8.380 nan 0.000 0.516 115 G N 1.612 110.420 108.800 0.014 0.000 3.009 115 G HA2 0.166 4.126 3.960 -0.000 0.000 0.183 115 G HA3 0.166 4.126 3.960 -0.000 0.000 0.183 115 G C 0.330 175.237 174.900 0.011 0.000 1.613 115 G CA -0.121 44.985 45.100 0.010 0.000 0.910 115 G HN 0.362 nan 8.290 nan 0.000 0.785 116 M N 1.079 120.685 119.600 0.010 0.000 2.333 116 M HA 0.360 4.840 4.480 -0.000 0.000 0.257 116 M C 0.944 177.256 176.300 0.019 0.000 1.078 116 M CA -0.201 55.106 55.300 0.012 0.000 1.005 116 M CB 0.063 32.667 32.600 0.007 0.000 1.444 116 M HN 0.303 nan 8.290 nan 0.000 0.496 117 R N 1.065 121.577 120.500 0.019 0.000 2.438 117 R HA 0.390 4.730 4.340 -0.000 0.000 0.287 117 R C 0.470 176.789 176.300 0.032 0.000 1.077 117 R CA 0.851 56.964 56.100 0.022 0.000 1.034 117 R CB 0.470 30.780 30.300 0.017 0.000 0.993 117 R HN 0.271 nan 8.270 nan 0.000 0.459 118 A N 2.962 125.805 122.820 0.038 0.000 2.687 118 A HA -0.252 4.068 4.320 -0.000 0.000 0.299 118 A C 1.248 178.881 177.584 0.082 0.000 1.497 118 A CA 0.964 53.034 52.037 0.055 0.000 0.751 118 A CB -1.950 17.077 19.000 0.045 0.000 1.048 118 A HN 1.079 nan 8.150 nan 0.000 0.464 119 A N -0.811 122.057 122.820 0.080 0.000 2.076 119 A HA 0.184 4.503 4.320 -0.000 0.000 0.220 119 A C 0.781 178.428 177.584 0.105 0.000 1.160 119 A CA 1.151 53.232 52.037 0.074 0.000 0.653 119 A CB -0.286 18.743 19.000 0.048 0.000 0.801 119 A HN 1.671 nan 8.150 nan 0.000 0.455 120 F N 1.524 121.467 119.950 -0.012 0.000 2.546 120 F HA 0.367 4.894 4.527 -0.000 0.000 0.388 120 F C 1.238 177.038 175.800 -0.001 0.000 1.051 120 F CA -0.072 57.916 58.000 -0.019 0.000 1.130 120 F CB 0.020 39.008 39.000 -0.020 0.000 1.044 120 F HN 0.172 nan 8.300 nan 0.000 0.553 121 G N 5.647 114.350 108.800 -0.162 0.000 2.634 121 G HA2 0.247 4.207 3.960 -0.000 0.000 0.255 121 G HA3 0.247 4.207 3.960 -0.000 0.000 0.255 121 G C -0.943 173.958 174.900 0.002 0.000 1.205 121 G CA -0.914 44.144 45.100 -0.070 0.000 0.884 121 G HN 0.793 nan 8.290 nan 0.000 0.549 122 K N -0.800 119.625 120.400 0.043 0.000 2.098 122 K HA 0.493 4.813 4.320 -0.000 0.000 0.261 122 K C -0.677 175.954 176.600 0.052 0.000 0.987 122 K CA -0.862 55.471 56.287 0.077 0.000 0.916 122 K CB 1.449 33.992 32.500 0.071 0.000 1.039 122 K HN 0.124 nan 8.250 nan 0.000 0.455 123 I N 2.982 123.599 120.570 0.078 0.000 2.587 123 I HA -0.127 4.043 4.170 -0.000 0.000 0.284 123 I C 0.908 177.034 176.117 0.015 0.000 1.134 123 I CA 0.287 61.622 61.300 0.058 0.000 1.410 123 I CB 1.245 39.296 38.000 0.085 0.000 1.392 123 I HN 0.694 nan 8.210 nan 0.000 0.545 124 V N 3.034 122.931 119.914 -0.030 0.000 3.604 124 V HA 0.784 4.904 4.120 -0.000 0.000 0.277 124 V C 0.646 176.668 176.094 -0.119 0.000 1.399 124 V CA 0.665 62.934 62.300 -0.053 0.000 1.034 124 V CB -0.184 31.618 31.823 -0.035 0.000 0.824 124 V HN 0.840 nan 8.190 nan 0.000 0.439 125 G N 0.354 109.039 108.800 -0.191 0.000 2.341 125 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 125 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 125 G C -0.894 173.793 174.900 -0.355 0.000 1.274 125 G CA 0.190 45.097 45.100 -0.320 0.000 0.853 125 G HN 0.736 nan 8.290 nan 0.000 0.493 126 T N -2.258 111.966 114.554 -0.549 0.000 2.900 126 T HA 0.917 5.267 4.350 -0.000 0.000 0.295 126 T C -0.255 174.275 174.700 -0.283 0.000 1.044 126 T CA 0.054 61.943 62.100 -0.352 0.000 0.995 126 T CB 1.847 70.549 68.868 -0.276 0.000 1.072 126 T HN 2.125 nan 8.240 nan 0.000 0.473 127 A N 1.034 123.779 122.820 -0.125 0.000 2.527 127 A HA 0.972 5.292 4.320 -0.000 0.000 0.293 127 A C -0.782 176.802 177.584 -0.000 0.000 1.117 127 A CA -0.966 51.041 52.037 -0.050 0.000 0.723 127 A CB 1.398 20.383 19.000 -0.026 0.000 1.313 127 A HN 1.589 nan 8.150 nan 0.000 0.411 128 A N 1.146 123.974 122.820 0.014 0.000 2.291 128 A HA 0.627 4.947 4.320 -0.000 0.000 0.311 128 A C -0.118 177.491 177.584 0.041 0.000 1.224 128 A CA -0.603 51.454 52.037 0.033 0.000 0.821 128 A CB 0.294 19.298 19.000 0.007 0.000 1.172 128 A HN 0.700 nan 8.150 nan 0.000 0.494 129 R N 1.932 122.470 120.500 0.064 0.000 2.291 129 R HA 0.336 4.676 4.340 -0.000 0.000 0.333 129 R C -0.935 175.390 176.300 0.043 0.000 1.082 129 R CA 0.011 56.143 56.100 0.053 0.000 0.948 129 R CB 0.463 30.800 30.300 0.061 0.000 1.009 129 R HN 0.452 nan 8.270 nan 0.000 0.460 130 V N 4.377 124.305 119.914 0.024 0.000 2.417 130 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 130 V C 0.216 176.315 176.094 0.009 0.000 1.024 130 V CA -0.944 61.362 62.300 0.010 0.000 0.861 130 V CB 1.638 33.453 31.823 -0.013 0.000 0.985 130 V HN 0.593 nan 8.190 nan 0.000 0.436 131 Q N 2.325 122.131 119.800 0.010 0.000 2.317 131 Q HA 0.588 4.928 4.340 -0.000 0.000 0.229 131 Q C 0.340 176.340 176.000 0.000 0.000 0.984 131 Q CA -0.341 55.466 55.803 0.007 0.000 0.911 131 Q CB 1.483 30.227 28.738 0.010 0.000 1.217 131 Q HN 0.877 nan 8.270 nan 0.000 0.501 132 A N -0.107 122.712 122.820 -0.001 0.000 2.462 132 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 132 A C 1.121 178.702 177.584 -0.005 0.000 1.076 132 A CA 0.725 52.758 52.037 -0.006 0.000 0.773 132 A CB -0.395 18.602 19.000 -0.006 0.000 1.010 132 A HN 0.951 nan 8.150 nan 0.000 0.493 133 G N 0.953 109.748 108.800 -0.008 0.000 2.179 133 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 133 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 133 G C 0.112 175.009 174.900 -0.004 0.000 0.977 133 G CA 0.562 45.659 45.100 -0.005 0.000 0.641 133 G HN 0.861 nan 8.290 nan 0.000 0.533 134 E N 0.481 120.677 120.200 -0.007 0.000 2.349 134 E HA 0.368 4.718 4.350 -0.000 0.000 0.265 134 E C 0.243 176.830 176.600 -0.022 0.000 1.064 134 E CA -0.365 56.030 56.400 -0.007 0.000 0.886 134 E CB 0.512 30.209 29.700 -0.005 0.000 1.036 134 E HN 0.502 nan 8.360 nan 0.000 0.413 135 Q N 1.933 121.721 119.800 -0.019 0.000 2.294 135 Q HA 0.095 4.435 4.340 -0.000 0.000 0.257 135 Q C 0.380 176.334 176.000 -0.077 0.000 0.955 135 Q CA -0.221 55.560 55.803 -0.037 0.000 0.936 135 Q CB 1.230 29.963 28.738 -0.008 0.000 1.188 135 Q HN 0.409 nan 8.270 nan 0.000 0.420 136 L N 2.947 124.087 121.223 -0.137 0.000 2.189 136 L HA 0.278 4.618 4.340 -0.000 0.000 0.199 136 L C -0.452 176.152 176.870 -0.443 0.000 1.074 136 L CA 1.455 56.122 54.840 -0.289 0.000 0.783 136 L CB 0.478 42.352 42.059 -0.307 0.000 0.955 136 L HN 0.474 nan 8.230 nan 0.000 0.460 137 F N -1.020 118.812 119.950 -0.198 0.000 2.561 137 F HA 0.564 5.091 4.527 -0.000 0.000 0.321 137 F C -0.303 175.397 175.800 -0.167 0.000 1.065 137 F CA -0.735 57.148 58.000 -0.195 0.000 0.934 137 F CB 2.071 40.841 39.000 -0.383 0.000 1.215 137 F HN -0.380 nan 8.300 nan 0.000 0.471 138 T N 1.888 116.568 114.554 0.210 0.000 3.143 138 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 138 T C -1.122 173.528 174.700 -0.083 0.000 0.986 138 T CA -0.673 61.436 62.100 0.015 0.000 1.024 138 T CB 1.325 70.125 68.868 -0.112 0.000 1.030 138 T HN 0.724 nan 8.240 nan 0.000 0.448 139 A N 3.037 125.815 122.820 -0.069 0.000 2.342 139 A HA 0.852 5.172 4.320 -0.000 0.000 0.323 139 A C -1.549 175.792 177.584 -0.405 0.000 1.125 139 A CA -0.749 51.192 52.037 -0.160 0.000 0.785 139 A CB 0.838 19.791 19.000 -0.078 0.000 1.221 139 A HN 0.796 nan 8.150 nan 0.000 0.463 140 Y N 0.990 121.236 120.300 -0.089 0.000 2.328 140 Y HA 0.526 5.076 4.550 -0.000 0.000 0.337 140 Y C 0.655 176.252 175.900 -0.504 0.000 0.966 140 Y CA -0.633 57.330 58.100 -0.229 0.000 1.136 140 Y CB 1.577 39.886 38.460 -0.251 0.000 1.170 140 Y HN 0.962 nan 8.280 nan 0.000 0.470 141 C N 1.083 120.319 119.300 -0.108 0.000 3.318 141 C HA 0.626 5.086 4.460 -0.000 0.000 0.329 141 C C -0.955 174.189 174.990 0.258 0.000 1.449 141 C CA -1.068 57.946 59.018 -0.006 0.000 1.397 141 C CB 1.670 29.406 27.740 -0.006 0.000 1.810 141 C HN 0.792 nan 8.230 nan 0.000 0.449 142 N N 0.591 119.449 118.700 0.264 0.000 2.492 142 N HA 0.342 5.082 4.740 -0.000 0.000 0.289 142 N C 1.340 176.925 175.510 0.124 0.000 1.133 142 N CA -0.329 52.853 53.050 0.219 0.000 0.961 142 N CB 1.922 40.525 38.487 0.192 0.000 1.186 142 N HN 0.660 nan 8.380 nan 0.000 0.493 143 V N 1.691 121.663 119.914 0.097 0.000 2.313 143 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 143 V C 2.204 178.324 176.094 0.043 0.000 1.070 143 V CA 2.284 64.621 62.300 0.061 0.000 1.057 143 V CB -0.888 30.965 31.823 0.050 0.000 0.653 143 V HN 0.792 nan 8.190 nan 0.000 0.450 144 E N 0.286 120.517 120.200 0.052 0.000 2.150 144 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 144 E C 1.161 177.801 176.600 0.066 0.000 0.985 144 E CA 1.450 57.878 56.400 0.048 0.000 0.814 144 E CB -0.326 29.407 29.700 0.055 0.000 0.752 144 E HN 0.558 nan 8.360 nan 0.000 0.466 145 D N 0.600 121.053 120.400 0.088 0.000 2.328 145 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 145 D C 1.452 177.776 176.300 0.041 0.000 1.072 145 D CA 0.581 54.661 54.000 0.134 0.000 0.850 145 D CB 0.507 41.359 40.800 0.087 0.000 0.922 145 D HN 0.311 nan 8.370 nan 0.000 0.516 146 A N 0.938 123.752 122.820 -0.009 0.000 1.933 146 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 146 A C 1.902 179.424 177.584 -0.103 0.000 1.175 146 A CA 1.106 53.113 52.037 -0.049 0.000 0.628 146 A CB -0.071 18.914 19.000 -0.025 0.000 0.814 146 A HN 0.000 nan 8.150 nan 0.000 0.444 147 E N -0.488 119.614 120.200 -0.162 0.000 2.482 147 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 147 E C 1.338 177.777 176.600 -0.267 0.000 1.047 147 E CA 0.451 56.721 56.400 -0.218 0.000 0.869 147 E CB -0.288 29.266 29.700 -0.243 0.000 0.836 147 E HN 0.728 nan 8.360 nan 0.000 0.520 148 H N -0.511 118.500 119.070 -0.099 0.000 2.431 148 H HA 0.072 4.628 4.556 -0.000 0.000 0.295 148 H C 2.073 177.304 175.328 -0.161 0.000 1.038 148 H CA 0.540 56.525 56.048 -0.106 0.000 1.360 148 H CB 0.041 29.692 29.762 -0.185 0.000 1.433 148 H HN -0.001 nan 8.280 nan 0.000 0.536 149 V N 1.314 121.135 119.914 -0.155 0.000 2.719 149 V HA -0.112 4.008 4.120 -0.000 0.000 0.252 149 V C 1.865 177.658 176.094 -0.502 0.000 1.065 149 V CA 1.353 63.408 62.300 -0.409 0.000 1.086 149 V CB -0.199 31.358 31.823 -0.443 0.000 0.700 149 V HN 0.218 nan 8.190 nan 0.000 0.467 150 K N -0.316 119.929 120.400 -0.259 0.000 2.288 150 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 150 K C 1.905 178.427 176.600 -0.131 0.000 1.048 150 K CA 1.259 57.460 56.287 -0.144 0.000 0.956 150 K CB 0.118 32.575 32.500 -0.073 0.000 0.746 150 K HN 0.399 nan 8.250 nan 0.000 0.461 151 E N 0.497 120.604 120.200 -0.156 0.000 2.340 151 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 151 E C 1.510 177.940 176.600 -0.283 0.000 0.996 151 E CA 0.547 56.829 56.400 -0.196 0.000 0.869 151 E CB 0.177 29.796 29.700 -0.134 0.000 0.835 151 E HN 0.219 nan 8.360 nan 0.000 0.493 152 A N -0.194 122.496 122.820 -0.217 0.000 1.968 152 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 152 A C 1.949 179.451 177.584 -0.137 0.000 1.169 152 A CA 0.793 52.703 52.037 -0.213 0.000 0.638 152 A CB -0.703 18.122 19.000 -0.292 0.000 0.812 152 A HN 0.387 nan 8.150 nan 0.000 0.446 153 F N -1.152 118.648 119.950 -0.250 0.000 2.416 153 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 153 F C 2.584 178.137 175.800 -0.412 0.000 1.099 153 F CA 0.456 58.306 58.000 -0.250 0.000 1.427 153 F CB 0.017 38.945 39.000 -0.119 0.000 1.079 153 F HN 0.157 nan 8.300 nan 0.000 0.536 154 R N 1.121 121.417 120.500 -0.340 0.000 2.148 154 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 154 R C 2.019 177.847 176.300 -0.787 0.000 1.103 154 R CA 0.952 56.535 56.100 -0.861 0.000 0.983 154 R CB -0.062 29.956 30.300 -0.470 0.000 0.874 154 R HN 0.261 nan 8.270 nan 0.000 0.451 155 R N -0.756 119.488 120.500 -0.427 0.000 2.127 155 R HA 0.081 4.421 4.340 -0.000 0.000 0.217 155 R C 2.139 178.323 176.300 -0.195 0.000 1.074 155 R CA 0.858 56.784 56.100 -0.291 0.000 0.991 155 R CB 0.018 30.163 30.300 -0.258 0.000 0.895 155 R HN 0.136 nan 8.270 nan 0.000 0.450 156 A N 1.231 123.950 122.820 -0.168 0.000 1.929 156 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 156 A C 1.887 179.506 177.584 0.059 0.000 1.176 156 A CA 0.961 52.959 52.037 -0.065 0.000 0.628 156 A CB -0.555 18.365 19.000 -0.134 0.000 0.816 156 A HN 0.501 nan 8.150 nan 0.000 0.444 157 Y N -0.218 120.095 120.300 0.021 0.000 2.574 157 Y HA 0.064 4.614 4.550 -0.000 0.000 0.294 157 Y C 1.375 177.284 175.900 0.015 0.000 1.142 157 Y CA 0.379 58.492 58.100 0.021 0.000 1.314 157 Y CB -1.079 37.387 38.460 0.010 0.000 0.991 157 Y HN 0.219 nan 8.280 nan 0.000 0.555 158 N N 0.986 119.838 118.700 0.253 0.000 2.463 158 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 158 N C 0.684 176.257 175.510 0.105 0.000 1.078 158 N CA 0.599 53.760 53.050 0.186 0.000 0.902 158 N CB 0.037 38.563 38.487 0.065 0.000 0.970 158 N HN 0.545 nan 8.380 nan 0.000 0.451 159 K N 0.426 120.881 120.400 0.091 0.000 2.414 159 K HA 0.252 4.572 4.320 -0.000 0.000 0.204 159 K C 0.597 177.244 176.600 0.077 0.000 1.026 159 K CA -0.027 56.301 56.287 0.068 0.000 1.108 159 K CB 0.821 33.348 32.500 0.044 0.000 0.855 159 K HN 0.196 nan 8.250 nan 0.000 0.517 160 I N -4.350 116.276 120.570 0.094 0.000 3.436 160 I HA 0.345 4.515 4.170 -0.000 0.000 0.296 160 I C 0.904 177.056 176.117 0.059 0.000 1.143 160 I CA -0.968 60.378 61.300 0.077 0.000 1.009 160 I CB 1.362 39.412 38.000 0.083 0.000 1.301 160 I HN -0.328 nan 8.210 nan 0.000 0.503 161 T N 0.119 114.699 114.554 0.042 0.000 2.939 161 T HA 0.194 4.544 4.350 -0.000 0.000 0.254 161 T C -1.524 173.182 174.700 0.010 0.000 1.041 161 T CA 0.552 62.669 62.100 0.028 0.000 1.142 161 T CB -0.851 68.034 68.868 0.028 0.000 0.874 161 T HN 0.596 nan 8.240 nan 0.000 0.452 162 P HA 0.457 nan 4.420 nan 0.000 0.284 162 P C -0.747 176.518 177.300 -0.058 0.000 1.292 162 P CA -0.297 62.789 63.100 -0.024 0.000 0.800 162 P CB 0.949 32.636 31.700 -0.022 0.000 1.188 163 S N -0.770 114.876 115.700 -0.090 0.000 2.601 163 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 163 S C 0.065 174.564 174.600 -0.169 0.000 1.305 163 S CA -0.274 57.825 58.200 -0.169 0.000 1.022 163 S CB 0.041 63.154 63.200 -0.144 0.000 0.940 163 S HN 0.486 nan 8.310 nan 0.000 0.525 164 C N 1.433 120.566 119.300 -0.278 0.000 3.044 164 C HA 0.671 5.131 4.460 -0.000 0.000 0.315 164 C C 0.020 174.930 174.990 -0.133 0.000 1.320 164 C CA -1.035 57.884 59.018 -0.166 0.000 1.582 164 C CB 1.513 29.212 27.740 -0.069 0.000 2.039 164 C HN 0.826 nan 8.230 nan 0.000 0.466 165 R N 0.501 120.979 120.500 -0.037 0.000 2.670 165 R HA 0.700 5.040 4.340 -0.000 0.000 0.289 165 R C -1.382 174.955 176.300 0.062 0.000 0.965 165 R CA -0.441 55.663 56.100 0.007 0.000 0.899 165 R CB 1.397 31.697 30.300 0.001 0.000 1.173 165 R HN 0.598 nan 8.270 nan 0.000 0.456 166 I N 2.688 123.322 120.570 0.108 0.000 2.412 166 I HA 0.220 4.390 4.170 -0.000 0.000 0.279 166 I C -0.241 175.945 176.117 0.115 0.000 1.063 166 I CA -0.305 61.092 61.300 0.162 0.000 1.193 166 I CB 0.976 39.114 38.000 0.230 0.000 1.370 166 I HN 0.272 nan 8.210 nan 0.000 0.479 167 K N 5.814 126.269 120.400 0.092 0.000 2.213 167 K HA 0.499 4.819 4.320 -0.000 0.000 0.270 167 K C -0.858 175.789 176.600 0.078 0.000 1.002 167 K CA -0.554 55.775 56.287 0.069 0.000 0.868 167 K CB 1.456 33.983 32.500 0.046 0.000 1.093 167 K HN 0.279 nan 8.250 nan 0.000 0.454 168 V N 4.707 124.660 119.914 0.066 0.000 2.385 168 V HA 0.094 4.214 4.120 -0.000 0.000 0.269 168 V C 0.667 176.795 176.094 0.056 0.000 1.043 168 V CA -0.211 62.125 62.300 0.061 0.000 0.906 168 V CB 1.035 32.888 31.823 0.050 0.000 0.995 168 V HN 0.903 nan 8.190 nan 0.000 0.467 169 E N 2.919 123.156 120.200 0.062 0.000 2.276 169 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 169 E C 0.914 177.557 176.600 0.072 0.000 0.983 169 E CA 0.446 56.886 56.400 0.065 0.000 0.861 169 E CB 0.304 30.047 29.700 0.072 0.000 0.817 169 E HN 0.552 nan 8.360 nan 0.000 0.485 170 R N -0.216 120.333 120.500 0.081 0.000 2.795 170 R HA 0.355 4.695 4.340 -0.000 0.000 0.320 170 R C -0.528 175.816 176.300 0.073 0.000 1.223 170 R CA -0.179 55.971 56.100 0.084 0.000 1.305 170 R CB 1.473 31.842 30.300 0.114 0.000 1.318 170 R HN -0.070 nan 8.270 nan 0.000 0.636 171 G N 0.513 109.348 108.800 0.058 0.000 3.378 171 G HA2 0.109 4.069 3.960 -0.000 0.000 0.332 171 G HA3 0.109 4.069 3.960 -0.000 0.000 0.332 171 G C 0.239 175.162 174.900 0.039 0.000 1.490 171 G CA -0.301 44.828 45.100 0.049 0.000 1.068 171 G HN 0.122 nan 8.290 nan 0.000 0.492 172 E N 0.870 121.092 120.200 0.038 0.000 2.479 172 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 172 E C 0.032 176.647 176.600 0.026 0.000 1.049 172 E CA 0.225 56.643 56.400 0.030 0.000 0.870 172 E CB 0.929 30.648 29.700 0.030 0.000 0.944 172 E HN 0.531 nan 8.360 nan 0.000 0.492 173 E N 1.174 121.390 120.200 0.028 0.000 1.964 173 E HA 0.284 4.634 4.350 -0.000 0.000 0.264 173 E C -0.541 176.069 176.600 0.017 0.000 1.120 173 E CA -0.083 56.331 56.400 0.023 0.000 1.061 173 E CB 0.254 29.971 29.700 0.028 0.000 1.190 173 E HN -0.046 nan 8.360 nan 0.000 0.459 174 L N 0.000 121.231 121.223 0.014 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.846 54.840 0.009 0.000 0.813 174 L CB 0.000 42.065 42.059 0.009 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502