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 1n2d_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATRANKDIFT LFDKKGQGAI AKDSLGDYLR AIGYNPTNQL VQDIINADSS DATA SEQUENCE LRDASSLTLD QITGLIEVNE KELDATTKAK TEDFVKAFQV FDKESTGKVS DATA SEQUENCE VGDLRYMLTG LGEKLTDAEV DELLKGVEVD SNGEIDYKKF IEDVLRQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.004 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 T N -1.033 113.528 114.554 0.012 0.000 2.812 4 T HA -0.048 4.301 4.350 -0.000 0.000 0.264 4 T C 1.904 176.622 174.700 0.030 0.000 1.042 4 T CA 1.779 63.892 62.100 0.021 0.000 1.140 4 T CB -0.362 68.512 68.868 0.010 0.000 0.870 4 T HN 0.536 nan 8.240 nan 0.000 0.445 5 R N 1.237 121.751 120.500 0.023 0.000 2.080 5 R HA -0.036 4.304 4.340 -0.000 0.000 0.236 5 R C 2.724 179.051 176.300 0.046 0.000 1.137 5 R CA 1.670 57.788 56.100 0.031 0.000 0.943 5 R CB -0.896 29.416 30.300 0.021 0.000 0.846 5 R HN 0.515 nan 8.270 nan 0.000 0.431 6 A N 1.130 123.970 122.820 0.034 0.000 1.902 6 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 6 A C 1.778 179.400 177.584 0.063 0.000 1.181 6 A CA 1.678 53.737 52.037 0.037 0.000 0.623 6 A CB -0.547 18.459 19.000 0.010 0.000 0.818 6 A HN 0.418 nan 8.150 nan 0.000 0.443 7 N N -0.380 118.357 118.700 0.061 0.000 2.331 7 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 7 N C 1.562 177.213 175.510 0.236 0.000 1.019 7 N CA 1.324 54.440 53.050 0.110 0.000 0.881 7 N CB -0.271 38.265 38.487 0.082 0.000 0.972 7 N HN 0.657 nan 8.380 nan 0.000 0.435 8 K N 0.704 121.199 120.400 0.159 0.000 2.062 8 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 8 K C 0.643 177.385 176.600 0.237 0.000 1.051 8 K CA 1.131 57.516 56.287 0.164 0.000 0.941 8 K CB 0.162 32.706 32.500 0.073 0.000 0.719 8 K HN 0.023 nan 8.250 nan 0.000 0.440 9 D N 0.750 121.256 120.400 0.176 0.000 2.178 9 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 9 D C 1.878 178.309 176.300 0.218 0.000 0.974 9 D CA 0.902 55.002 54.000 0.166 0.000 0.841 9 D CB 0.001 40.865 40.800 0.107 0.000 0.953 9 D HN 0.305 nan 8.370 nan 0.000 0.478 10 I N 0.130 120.856 120.570 0.259 0.000 2.252 10 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 10 I C 2.223 178.644 176.117 0.507 0.000 1.102 10 I CA 0.521 62.023 61.300 0.336 0.000 1.385 10 I CB -0.166 37.972 38.000 0.231 0.000 1.064 10 I HN -0.111 nan 8.210 nan 0.000 0.414 11 F N 1.814 121.985 119.950 0.369 0.000 2.095 11 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 11 F C 2.558 178.461 175.800 0.172 0.000 1.104 11 F CA 2.137 60.247 58.000 0.183 0.000 1.232 11 F CB -0.557 38.435 39.000 -0.013 0.000 0.987 11 F HN -0.065 nan 8.300 nan 0.000 0.475 12 T N 1.627 116.374 114.554 0.322 0.000 2.720 12 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 12 T C 2.081 176.827 174.700 0.077 0.000 1.037 12 T CA 1.713 63.920 62.100 0.179 0.000 1.144 12 T CB -0.692 68.286 68.868 0.183 0.000 0.864 12 T HN 0.392 nan 8.240 nan 0.000 0.444 13 L N -0.349 120.957 121.223 0.139 0.000 2.083 13 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 13 L C 2.029 178.912 176.870 0.022 0.000 1.083 13 L CA 1.576 56.467 54.840 0.085 0.000 0.752 13 L CB -0.293 41.838 42.059 0.121 0.000 0.899 13 L HN 0.164 nan 8.230 nan 0.000 0.433 14 F N -0.167 119.716 119.950 -0.111 0.000 2.293 14 F HA -0.089 4.438 4.527 0.000 0.000 0.297 14 F C 1.205 176.853 175.800 -0.254 0.000 1.089 14 F CA 0.731 58.633 58.000 -0.164 0.000 1.377 14 F CB -0.353 38.538 39.000 -0.182 0.000 1.051 14 F HN 0.116 nan 8.300 nan 0.000 0.511 15 D N 0.771 121.056 120.400 -0.192 0.000 2.600 15 D HA -0.004 4.636 4.640 -0.000 0.000 0.226 15 D C 1.248 177.492 176.300 -0.093 0.000 1.119 15 D CA 0.192 54.058 54.000 -0.223 0.000 1.051 15 D CB 0.059 40.669 40.800 -0.317 0.000 1.106 15 D HN -0.076 nan 8.370 nan 0.000 0.491 16 K N 1.656 122.010 120.400 -0.076 0.000 2.063 16 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 16 K C 1.301 177.881 176.600 -0.034 0.000 1.048 16 K CA 1.035 57.289 56.287 -0.055 0.000 0.928 16 K CB -0.064 32.400 32.500 -0.059 0.000 0.713 16 K HN 0.412 nan 8.250 nan 0.000 0.442 17 K N 0.043 120.425 120.400 -0.030 0.000 2.487 17 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 17 K C 0.642 177.240 176.600 -0.004 0.000 1.027 17 K CA 0.424 56.702 56.287 -0.015 0.000 1.054 17 K CB 0.068 32.561 32.500 -0.012 0.000 0.824 17 K HN 0.295 nan 8.250 nan 0.000 0.510 18 G N 2.589 111.387 108.800 -0.004 0.000 2.366 18 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 18 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 18 G C 0.242 175.162 174.900 0.032 0.000 1.020 18 G CA 0.434 45.546 45.100 0.020 0.000 1.026 18 G HN 0.488 nan 8.290 nan 0.000 0.512 19 Q N -0.978 118.841 119.800 0.032 0.000 2.282 19 Q HA 0.403 4.743 4.340 -0.000 0.000 0.206 19 Q C 1.982 178.027 176.000 0.075 0.000 0.878 19 Q CA 0.345 56.172 55.803 0.041 0.000 0.944 19 Q CB 0.699 29.453 28.738 0.026 0.000 1.100 19 Q HN 1.477 nan 8.270 nan 0.000 0.509 20 G N 0.629 109.506 108.800 0.128 0.000 2.159 20 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 20 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 20 G C 0.027 175.110 174.900 0.304 0.000 0.977 20 G CA 0.146 45.375 45.100 0.215 0.000 0.652 20 G HN 0.566 nan 8.290 nan 0.000 0.531 21 A N -0.645 122.305 122.820 0.216 0.000 2.574 21 A HA 0.835 5.154 4.320 -0.000 0.000 0.297 21 A C -0.332 177.254 177.584 0.004 0.000 1.062 21 A CA -0.250 51.907 52.037 0.200 0.000 0.686 21 A CB 1.237 20.302 19.000 0.109 0.000 1.285 21 A HN 1.677 nan 8.150 nan 0.000 0.403 22 I N -0.530 120.007 120.570 -0.055 0.000 2.648 22 I HA 0.854 5.024 4.170 -0.000 0.000 0.304 22 I C 0.475 176.576 176.117 -0.026 0.000 1.009 22 I CA -1.080 60.151 61.300 -0.116 0.000 1.114 22 I CB 1.997 39.854 38.000 -0.238 0.000 1.293 22 I HN 0.835 nan 8.210 nan 0.000 0.449 23 A N 3.923 126.741 122.820 -0.004 0.000 2.546 23 A HA 0.071 4.390 4.320 -0.000 0.000 0.243 23 A C 1.309 178.906 177.584 0.023 0.000 1.063 23 A CA -0.044 52.002 52.037 0.014 0.000 0.757 23 A CB 0.157 19.169 19.000 0.020 0.000 0.991 23 A HN 0.996 nan 8.150 nan 0.000 0.503 24 K N 1.138 121.550 120.400 0.020 0.000 2.160 24 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 24 K C 0.569 177.189 176.600 0.033 0.000 1.047 24 K CA 2.059 58.359 56.287 0.023 0.000 0.930 24 K CB -0.041 32.470 32.500 0.018 0.000 0.720 24 K HN 0.781 nan 8.250 nan 0.000 0.450 25 D N -0.209 120.213 120.400 0.036 0.000 2.350 25 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 25 D C 0.990 177.332 176.300 0.070 0.000 0.968 25 D CA 0.749 54.776 54.000 0.045 0.000 0.894 25 D CB 0.182 41.004 40.800 0.037 0.000 0.909 25 D HN 0.118 nan 8.370 nan 0.000 0.520 26 S N 0.014 115.767 115.700 0.089 0.000 2.556 26 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 26 S C 1.599 176.278 174.600 0.132 0.000 0.970 26 S CA -0.389 57.907 58.200 0.161 0.000 0.912 26 S CB 0.480 63.830 63.200 0.250 0.000 0.790 26 S HN 0.132 nan 8.310 nan 0.000 0.504 27 L N 3.018 124.288 121.223 0.078 0.000 2.013 27 L HA -0.049 4.290 4.340 -0.000 0.000 0.212 27 L C 2.229 179.160 176.870 0.102 0.000 1.073 27 L CA 2.204 57.088 54.840 0.074 0.000 0.753 27 L CB -1.337 40.754 42.059 0.054 0.000 0.890 27 L HN 0.328 nan 8.230 nan 0.000 0.432 28 G N -1.358 107.495 108.800 0.088 0.000 2.440 28 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 28 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 28 G C 1.270 176.230 174.900 0.099 0.000 1.154 28 G CA 0.923 46.073 45.100 0.083 0.000 0.767 28 G HN 0.449 nan 8.290 nan 0.000 0.552 29 D N -0.933 119.553 120.400 0.143 0.000 2.178 29 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 29 D C 1.880 178.259 176.300 0.132 0.000 0.974 29 D CA 0.506 54.631 54.000 0.208 0.000 0.841 29 D CB -0.265 40.748 40.800 0.354 0.000 0.953 29 D HN 0.399 nan 8.370 nan 0.000 0.478 30 Y N 1.300 121.458 120.300 -0.236 0.000 2.200 30 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 30 Y C 2.050 177.840 175.900 -0.183 0.000 1.137 30 Y CA 1.167 58.904 58.100 -0.604 0.000 1.163 30 Y CB -0.316 37.747 38.460 -0.661 0.000 0.988 30 Y HN -0.098 nan 8.280 nan 0.000 0.518 31 L N -0.304 120.892 121.223 -0.045 0.000 2.083 31 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 31 L C 2.543 179.424 176.870 0.018 0.000 1.083 31 L CA 1.470 56.334 54.840 0.041 0.000 0.752 31 L CB -0.470 41.676 42.059 0.145 0.000 0.899 31 L HN 0.152 nan 8.230 nan 0.000 0.433 32 R N -0.126 120.380 120.500 0.010 0.000 2.075 32 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 32 R C 2.490 178.758 176.300 -0.053 0.000 1.126 32 R CA 1.220 57.328 56.100 0.014 0.000 0.963 32 R CB -0.484 29.846 30.300 0.051 0.000 0.858 32 R HN 0.321 nan 8.270 nan 0.000 0.435 33 A N 1.971 124.747 122.820 -0.074 0.000 1.908 33 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 33 A C 2.137 179.605 177.584 -0.193 0.000 1.181 33 A CA 1.602 53.599 52.037 -0.068 0.000 0.627 33 A CB -0.707 18.318 19.000 0.043 0.000 0.818 33 A HN 0.496 nan 8.150 nan 0.000 0.445 34 I N -4.766 115.582 120.570 -0.370 0.000 3.564 34 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 34 I C 1.193 177.082 176.117 -0.381 0.000 1.289 34 I CA 0.895 61.968 61.300 -0.379 0.000 1.325 34 I CB -0.083 37.620 38.000 -0.495 0.000 1.039 34 I HN 0.362 nan 8.210 nan 0.000 0.474 35 G N 0.076 108.679 108.800 -0.329 0.000 2.260 35 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.179 35 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.179 35 G C -0.082 174.618 174.900 -0.332 0.000 1.002 35 G CA -0.466 44.426 45.100 -0.347 0.000 0.677 35 G HN 0.449 nan 8.290 nan 0.000 0.486 36 Y N 0.670 120.936 120.300 -0.058 0.000 2.392 36 Y HA 0.614 5.164 4.550 -0.000 0.000 0.323 36 Y C 0.840 176.728 175.900 -0.020 0.000 1.291 36 Y CA -0.810 57.271 58.100 -0.032 0.000 1.345 36 Y CB 0.958 39.400 38.460 -0.031 0.000 1.320 36 Y HN -0.006 nan 8.280 nan 0.000 0.518 37 N N 2.287 121.099 118.700 0.186 0.000 2.679 37 N HA 0.186 4.926 4.740 -0.000 0.000 0.302 37 N C -3.013 172.546 175.510 0.082 0.000 1.941 37 N CA -1.008 52.103 53.050 0.101 0.000 0.875 37 N CB 0.814 39.348 38.487 0.078 0.000 1.278 37 N HN 0.391 nan 8.380 nan 0.000 0.490 38 P HA 0.093 nan 4.420 nan 0.000 0.274 38 P C 0.306 177.626 177.300 0.033 0.000 1.237 38 P CA 0.044 63.165 63.100 0.036 0.000 0.793 38 P CB 0.834 32.543 31.700 0.015 0.000 0.977 39 T N -1.311 113.257 114.554 0.023 0.000 2.882 39 T HA 0.179 4.529 4.350 -0.000 0.000 0.287 39 T C 1.303 176.014 174.700 0.019 0.000 1.014 39 T CA -0.622 61.490 62.100 0.021 0.000 1.049 39 T CB 0.096 68.974 68.868 0.017 0.000 1.001 39 T HN 0.227 nan 8.240 nan 0.000 0.525 40 N N 0.354 119.065 118.700 0.019 0.000 2.223 40 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 40 N C 1.787 177.305 175.510 0.013 0.000 1.016 40 N CA 0.999 54.061 53.050 0.019 0.000 0.863 40 N CB -0.499 37.999 38.487 0.018 0.000 0.983 40 N HN 0.706 nan 8.380 nan 0.000 0.429 41 Q N 0.970 120.776 119.800 0.010 0.000 2.046 41 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 41 Q C 1.962 177.963 176.000 0.003 0.000 0.975 41 Q CA 0.908 56.715 55.803 0.006 0.000 0.836 41 Q CB -0.537 28.204 28.738 0.005 0.000 0.896 41 Q HN 0.307 nan 8.270 nan 0.000 0.428 42 L N -0.524 120.699 121.223 0.001 0.000 2.079 42 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 42 L C 1.999 178.864 176.870 -0.009 0.000 1.081 42 L CA 1.573 56.408 54.840 -0.008 0.000 0.752 42 L CB -0.718 41.332 42.059 -0.015 0.000 0.896 42 L HN 0.151 nan 8.230 nan 0.000 0.433 43 V N -0.356 119.558 119.914 0.000 0.000 2.343 43 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 43 V C 2.689 178.787 176.094 0.006 0.000 1.051 43 V CA 1.705 64.009 62.300 0.006 0.000 1.036 43 V CB -0.721 31.115 31.823 0.020 0.000 0.654 43 V HN 0.521 nan 8.190 nan 0.000 0.451 44 Q N -0.293 119.511 119.800 0.007 0.000 2.079 44 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 44 Q C 2.052 178.053 176.000 0.002 0.000 0.974 44 Q CA 1.467 57.274 55.803 0.006 0.000 0.840 44 Q CB -0.586 28.156 28.738 0.007 0.000 0.898 44 Q HN 0.633 nan 8.270 nan 0.000 0.430 45 D N 0.513 120.912 120.400 -0.001 0.000 2.144 45 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 45 D C 2.041 178.337 176.300 -0.007 0.000 0.984 45 D CA 0.698 54.695 54.000 -0.005 0.000 0.834 45 D CB -0.148 40.648 40.800 -0.007 0.000 0.955 45 D HN 0.257 nan 8.370 nan 0.000 0.465 46 I N 0.662 121.226 120.570 -0.009 0.000 2.179 46 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 46 I C 2.416 178.529 176.117 -0.006 0.000 1.088 46 I CA 0.767 62.060 61.300 -0.012 0.000 1.357 46 I CB -0.115 37.876 38.000 -0.017 0.000 1.051 46 I HN -0.046 nan 8.210 nan 0.000 0.409 47 I N 0.799 121.368 120.570 -0.000 0.000 2.202 47 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 47 I C 2.041 178.158 176.117 0.001 0.000 1.091 47 I CA 1.307 62.608 61.300 0.003 0.000 1.368 47 I CB -0.551 37.454 38.000 0.007 0.000 1.058 47 I HN 0.295 nan 8.210 nan 0.000 0.410 48 N N 1.132 119.833 118.700 0.001 0.000 2.381 48 N HA -0.080 4.660 4.740 -0.000 0.000 0.182 48 N C 1.713 177.222 175.510 -0.001 0.000 1.025 48 N CA 1.299 54.349 53.050 0.000 0.000 0.888 48 N CB -0.191 38.296 38.487 0.000 0.000 0.965 48 N HN 0.353 nan 8.380 nan 0.000 0.438 49 A N -0.252 122.566 122.820 -0.003 0.000 2.067 49 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 49 A C 0.759 178.340 177.584 -0.004 0.000 1.156 49 A CA 0.486 52.520 52.037 -0.005 0.000 0.683 49 A CB 0.144 19.140 19.000 -0.007 0.000 0.808 49 A HN 0.048 nan 8.150 nan 0.000 0.455 50 D N -0.407 119.990 120.400 -0.004 0.000 2.392 50 D HA 0.300 4.940 4.640 -0.000 0.000 0.228 50 D C 1.275 177.574 176.300 -0.002 0.000 1.074 50 D CA 0.533 54.531 54.000 -0.004 0.000 0.838 50 D CB 1.524 42.322 40.800 -0.004 0.000 1.067 50 D HN 0.197 nan 8.370 nan 0.000 0.511 51 S N 2.284 117.983 115.700 -0.002 0.000 2.374 51 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 51 S C 1.968 176.567 174.600 -0.001 0.000 1.037 51 S CA 1.654 59.853 58.200 -0.001 0.000 1.024 51 S CB -0.453 62.746 63.200 -0.001 0.000 0.861 51 S HN 0.507 nan 8.310 nan 0.000 0.456 52 S N 3.091 118.790 115.700 -0.001 0.000 2.356 52 S HA -0.013 4.457 4.470 -0.000 0.000 0.223 52 S C 1.971 176.571 174.600 0.001 0.000 1.032 52 S CA 1.275 59.475 58.200 -0.001 0.000 1.005 52 S CB -1.062 62.137 63.200 -0.003 0.000 0.867 52 S HN 0.531 nan 8.310 nan 0.000 0.449 53 L N 1.149 122.372 121.223 0.000 0.000 2.017 53 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 53 L C 3.147 180.019 176.870 0.004 0.000 1.073 53 L CA 1.781 56.623 54.840 0.003 0.000 0.745 53 L CB -0.594 41.466 42.059 0.002 0.000 0.894 53 L HN 0.328 nan 8.230 nan 0.000 0.432 54 R N 0.258 120.760 120.500 0.003 0.000 2.105 54 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 54 R C 1.552 177.855 176.300 0.004 0.000 1.135 54 R CA 1.887 57.989 56.100 0.004 0.000 0.967 54 R CB -0.089 30.212 30.300 0.002 0.000 0.861 54 R HN 0.401 nan 8.270 nan 0.000 0.442 55 D N -0.037 120.365 120.400 0.003 0.000 2.348 55 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 55 D C 0.177 176.479 176.300 0.005 0.000 0.998 55 D CA 0.504 54.506 54.000 0.004 0.000 0.873 55 D CB 0.263 41.064 40.800 0.003 0.000 0.925 55 D HN 0.298 nan 8.370 nan 0.000 0.524 56 A N 0.514 123.337 122.820 0.006 0.000 2.386 56 A HA 0.241 4.561 4.320 -0.000 0.000 0.248 56 A C 1.341 178.930 177.584 0.009 0.000 1.082 56 A CA -0.047 51.994 52.037 0.008 0.000 0.789 56 A CB 1.091 20.096 19.000 0.008 0.000 1.025 56 A HN 0.033 nan 8.150 nan 0.000 0.490 57 S N -0.325 115.381 115.700 0.010 0.000 2.497 57 S HA 0.206 4.676 4.470 -0.000 0.000 0.221 57 S C 0.677 175.285 174.600 0.013 0.000 1.037 57 S CA 0.802 59.008 58.200 0.011 0.000 0.920 57 S CB -0.316 62.889 63.200 0.009 0.000 0.800 57 S HN 1.454 nan 8.310 nan 0.000 0.505 58 S N 0.187 115.897 115.700 0.016 0.000 2.618 58 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 58 S C -1.314 173.302 174.600 0.028 0.000 1.138 58 S CA -0.954 57.258 58.200 0.020 0.000 0.844 58 S CB 1.459 64.673 63.200 0.022 0.000 1.127 58 S HN 0.237 nan 8.310 nan 0.000 0.474 59 L N 1.823 123.071 121.223 0.041 0.000 2.386 59 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 59 L C 0.366 177.307 176.870 0.117 0.000 0.993 59 L CA -0.835 54.035 54.840 0.050 0.000 0.819 59 L CB 2.482 44.558 42.059 0.028 0.000 1.294 59 L HN 1.012 nan 8.230 nan 0.000 0.414 60 T N -1.335 113.257 114.554 0.064 0.000 2.874 60 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 60 T C 0.893 175.486 174.700 -0.179 0.000 0.994 60 T CA -0.661 61.456 62.100 0.029 0.000 1.015 60 T CB 1.395 70.239 68.868 -0.040 0.000 1.028 60 T HN 0.468 nan 8.240 nan 0.000 0.523 61 L N 0.759 121.571 121.223 -0.686 0.000 2.079 61 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 61 L C 2.153 178.809 176.870 -0.358 0.000 1.081 61 L CA 2.214 56.529 54.840 -0.875 0.000 0.752 61 L CB -1.280 40.035 42.059 -1.241 0.000 0.896 61 L HN 0.983 nan 8.230 nan 0.000 0.433 62 D N -1.372 118.874 120.400 -0.256 0.000 2.104 62 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 62 D C 2.129 178.374 176.300 -0.091 0.000 0.994 62 D CA 1.527 55.444 54.000 -0.139 0.000 0.830 62 D CB -0.010 40.728 40.800 -0.103 0.000 0.959 62 D HN 0.523 nan 8.370 nan 0.000 0.452 63 Q N -0.457 119.295 119.800 -0.080 0.000 2.084 63 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 63 Q C 2.441 178.421 176.000 -0.033 0.000 0.978 63 Q CA 1.069 56.846 55.803 -0.043 0.000 0.844 63 Q CB -0.012 28.710 28.738 -0.026 0.000 0.898 63 Q HN 0.472 nan 8.270 nan 0.000 0.426 64 I N 0.044 120.585 120.570 -0.049 0.000 2.202 64 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 64 I C 2.129 178.258 176.117 0.021 0.000 1.091 64 I CA 1.145 62.440 61.300 -0.009 0.000 1.368 64 I CB -0.416 37.558 38.000 -0.043 0.000 1.058 64 I HN 0.178 nan 8.210 nan 0.000 0.410 65 T N 0.577 115.125 114.554 -0.010 0.000 2.803 65 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 65 T C 1.873 176.578 174.700 0.008 0.000 1.052 65 T CA 1.476 63.583 62.100 0.012 0.000 1.136 65 T CB -0.644 68.210 68.868 -0.023 0.000 0.864 65 T HN 0.608 nan 8.240 nan 0.000 0.467 66 G N 1.326 110.120 108.800 -0.009 0.000 2.394 66 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 66 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 66 G C 1.463 176.361 174.900 -0.004 0.000 1.165 66 G CA 0.275 45.370 45.100 -0.009 0.000 0.784 66 G HN 0.457 nan 8.290 nan 0.000 0.535 67 L N 0.086 121.309 121.223 -0.001 0.000 2.093 67 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 67 L C 2.816 179.679 176.870 -0.012 0.000 1.085 67 L CA 0.629 55.466 54.840 -0.005 0.000 0.755 67 L CB -0.510 41.551 42.059 0.003 0.000 0.904 67 L HN 0.166 nan 8.230 nan 0.000 0.435 68 I N 0.118 120.693 120.570 0.008 0.000 2.179 68 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 68 I C 2.529 178.639 176.117 -0.012 0.000 1.088 68 I CA 1.342 62.641 61.300 -0.002 0.000 1.357 68 I CB -0.296 37.754 38.000 0.083 0.000 1.051 68 I HN 0.291 nan 8.210 nan 0.000 0.409 69 E N 0.455 120.658 120.200 0.006 0.000 2.033 69 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 69 E C 2.295 178.888 176.600 -0.012 0.000 1.011 69 E CA 1.794 58.195 56.400 0.002 0.000 0.815 69 E CB -0.257 29.445 29.700 0.003 0.000 0.755 69 E HN 0.266 nan 8.360 nan 0.000 0.451 70 V N 1.502 121.407 119.914 -0.016 0.000 2.324 70 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 70 V C 0.909 176.983 176.094 -0.032 0.000 1.060 70 V CA 2.124 64.412 62.300 -0.021 0.000 1.042 70 V CB -0.535 31.277 31.823 -0.019 0.000 0.650 70 V HN 0.271 nan 8.190 nan 0.000 0.450 71 N N -0.859 117.811 118.700 -0.050 0.000 2.321 71 N HA 0.105 4.845 4.740 -0.000 0.000 0.242 71 N C 1.233 176.677 175.510 -0.110 0.000 1.141 71 N CA -0.020 52.986 53.050 -0.074 0.000 0.864 71 N CB 0.338 38.774 38.487 -0.084 0.000 1.100 71 N HN 0.512 nan 8.380 nan 0.000 0.510 72 E N 1.471 121.624 120.200 -0.079 0.000 2.085 72 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 72 E C 1.213 177.772 176.600 -0.067 0.000 0.994 72 E CA 1.255 57.609 56.400 -0.077 0.000 0.801 72 E CB 0.240 29.932 29.700 -0.013 0.000 0.743 72 E HN 0.294 nan 8.360 nan 0.000 0.453 73 K N 0.195 120.569 120.400 -0.043 0.000 2.026 73 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 73 K C 2.164 178.739 176.600 -0.041 0.000 1.048 73 K CA 1.710 57.981 56.287 -0.027 0.000 0.929 73 K CB -0.078 32.411 32.500 -0.018 0.000 0.713 73 K HN 0.170 nan 8.250 nan 0.000 0.439 74 E N 0.857 121.020 120.200 -0.063 0.000 2.106 74 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 74 E C 2.013 178.551 176.600 -0.104 0.000 0.984 74 E CA 0.840 57.200 56.400 -0.066 0.000 0.806 74 E CB -0.014 29.647 29.700 -0.066 0.000 0.750 74 E HN 0.193 nan 8.360 nan 0.000 0.458 75 L N 0.995 122.093 121.223 -0.209 0.000 2.072 75 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 75 L C 1.923 178.688 176.870 -0.175 0.000 1.079 75 L CA 0.831 55.426 54.840 -0.408 0.000 0.752 75 L CB -0.226 41.239 42.059 -0.990 0.000 0.906 75 L HN 0.103 nan 8.230 nan 0.000 0.436 76 D N 0.338 120.715 120.400 -0.037 0.000 2.178 76 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 76 D C 2.156 178.509 176.300 0.090 0.000 0.980 76 D CA 1.368 55.447 54.000 0.132 0.000 0.842 76 D CB 0.170 41.029 40.800 0.097 0.000 0.948 76 D HN 0.308 nan 8.370 nan 0.000 0.472 77 A N 0.750 123.591 122.820 0.036 0.000 2.070 77 A HA -0.128 4.191 4.320 -0.000 0.000 0.220 77 A C 2.207 179.823 177.584 0.053 0.000 1.159 77 A CA 1.887 53.944 52.037 0.034 0.000 0.656 77 A CB -0.679 18.328 19.000 0.012 0.000 0.800 77 A HN 0.336 nan 8.150 nan 0.000 0.453 78 T N -3.125 111.471 114.554 0.069 0.000 3.148 78 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 78 T C 1.124 175.892 174.700 0.114 0.000 1.134 78 T CA 1.383 63.536 62.100 0.089 0.000 1.051 78 T CB -0.663 68.260 68.868 0.091 0.000 0.959 78 T HN 0.536 nan 8.240 nan 0.000 0.525 79 T N -1.641 112.983 114.554 0.116 0.000 3.174 79 T HA 0.376 4.726 4.350 -0.000 0.000 0.269 79 T C 1.107 175.849 174.700 0.069 0.000 1.017 79 T CA -0.733 61.423 62.100 0.094 0.000 0.899 79 T CB 0.090 69.013 68.868 0.091 0.000 1.077 79 T HN 0.094 nan 8.240 nan 0.000 0.552 80 K N 1.284 121.724 120.400 0.067 0.000 2.358 80 K HA 0.491 4.811 4.320 -0.000 0.000 0.197 80 K C 1.037 177.664 176.600 0.044 0.000 1.025 80 K CA -0.042 56.273 56.287 0.047 0.000 1.104 80 K CB 0.323 32.844 32.500 0.034 0.000 0.855 80 K HN 0.539 nan 8.250 nan 0.000 0.531 81 A N 2.307 125.176 122.820 0.081 0.000 2.561 81 A HA 0.102 4.422 4.320 -0.000 0.000 0.234 81 A C 0.075 177.689 177.584 0.051 0.000 1.055 81 A CA 0.532 52.622 52.037 0.089 0.000 0.756 81 A CB 0.232 19.414 19.000 0.303 0.000 0.986 81 A HN -0.038 nan 8.150 nan 0.000 0.505 82 K N 1.448 121.806 120.400 -0.070 0.000 2.316 82 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 82 K C 1.214 177.758 176.600 -0.093 0.000 0.934 82 K CA -0.508 55.749 56.287 -0.049 0.000 0.802 82 K CB 1.324 33.786 32.500 -0.063 0.000 1.171 82 K HN 0.705 nan 8.250 nan 0.000 0.426 83 T N 1.539 116.122 114.554 0.048 0.000 2.649 83 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 83 T C 1.436 176.169 174.700 0.055 0.000 1.036 83 T CA 2.150 64.330 62.100 0.134 0.000 1.157 83 T CB -0.025 68.911 68.868 0.114 0.000 0.861 83 T HN 0.660 nan 8.240 nan 0.000 0.445 84 E N 1.794 121.980 120.200 -0.024 0.000 2.265 84 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 84 E C 1.277 177.794 176.600 -0.139 0.000 0.996 84 E CA 1.157 57.538 56.400 -0.031 0.000 0.832 84 E CB -0.501 29.183 29.700 -0.025 0.000 0.756 84 E HN 0.493 nan 8.360 nan 0.000 0.491 85 D N 0.082 120.241 120.400 -0.402 0.000 2.351 85 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 85 D C 0.914 176.854 176.300 -0.600 0.000 0.968 85 D CA 0.800 54.433 54.000 -0.612 0.000 0.899 85 D CB -0.194 40.039 40.800 -0.946 0.000 0.907 85 D HN 0.402 nan 8.370 nan 0.000 0.514 86 F N -0.674 119.365 119.950 0.149 0.000 2.746 86 F HA 0.047 4.574 4.527 -0.000 0.000 0.320 86 F C 2.137 178.107 175.800 0.283 0.000 1.097 86 F CA -0.372 57.752 58.000 0.206 0.000 1.195 86 F CB -0.216 38.965 39.000 0.300 0.000 1.056 86 F HN -0.220 nan 8.300 nan 0.000 0.562 87 V N -0.584 119.532 119.914 0.337 0.000 2.282 87 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 87 V C 2.073 178.312 176.094 0.242 0.000 1.057 87 V CA 1.877 64.368 62.300 0.319 0.000 1.032 87 V CB -0.814 31.145 31.823 0.228 0.000 0.645 87 V HN 0.309 nan 8.190 nan 0.000 0.447 88 K N 1.006 121.504 120.400 0.164 0.000 2.148 88 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 88 K C 2.456 179.109 176.600 0.089 0.000 1.050 88 K CA 1.313 57.664 56.287 0.107 0.000 0.942 88 K CB -0.489 32.051 32.500 0.067 0.000 0.724 88 K HN 0.616 nan 8.250 nan 0.000 0.446 89 A N 0.947 123.831 122.820 0.107 0.000 1.902 89 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 89 A C 1.863 179.428 177.584 -0.031 0.000 1.181 89 A CA 1.288 53.336 52.037 0.019 0.000 0.623 89 A CB -0.680 18.308 19.000 -0.020 0.000 0.818 89 A HN 0.208 nan 8.150 nan 0.000 0.443 90 F N 0.032 119.961 119.950 -0.036 0.000 2.407 90 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 90 F C 2.621 178.340 175.800 -0.135 0.000 1.097 90 F CA 1.119 58.993 58.000 -0.210 0.000 1.422 90 F CB -0.051 38.386 39.000 -0.939 0.000 1.067 90 F HN 0.188 nan 8.300 nan 0.000 0.539 91 Q N 0.148 119.997 119.800 0.082 0.000 2.135 91 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 91 Q C 2.590 178.600 176.000 0.017 0.000 0.981 91 Q CA 1.278 57.130 55.803 0.082 0.000 0.856 91 Q CB -1.049 27.736 28.738 0.078 0.000 0.902 91 Q HN 0.311 nan 8.270 nan 0.000 0.425 92 V N 0.105 119.978 119.914 -0.069 0.000 2.568 92 V HA -0.209 3.910 4.120 -0.000 0.000 0.253 92 V C 1.333 177.119 176.094 -0.513 0.000 1.072 92 V CA 1.495 63.603 62.300 -0.321 0.000 1.084 92 V CB -0.535 30.992 31.823 -0.493 0.000 0.676 92 V HN 0.212 nan 8.190 nan 0.000 0.469 93 F N -0.880 119.078 119.950 0.013 0.000 2.661 93 F HA 0.349 4.876 4.527 -0.000 0.000 0.306 93 F C 0.657 176.499 175.800 0.071 0.000 1.094 93 F CA -0.173 57.849 58.000 0.036 0.000 1.254 93 F CB 0.472 39.494 39.000 0.037 0.000 1.040 93 F HN 0.120 nan 8.300 nan 0.000 0.562 94 D N -0.014 120.502 120.400 0.193 0.000 3.060 94 D HA 0.142 4.782 4.640 -0.000 0.000 0.326 94 D C 0.816 177.202 176.300 0.143 0.000 1.253 94 D CA 0.032 54.157 54.000 0.209 0.000 0.737 94 D CB 0.117 41.130 40.800 0.355 0.000 1.260 94 D HN -0.022 nan 8.370 nan 0.000 0.542 95 K N -0.144 120.303 120.400 0.079 0.000 2.360 95 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 95 K C 0.798 177.433 176.600 0.058 0.000 1.046 95 K CA 0.770 57.086 56.287 0.049 0.000 0.940 95 K CB 0.333 32.840 32.500 0.012 0.000 0.748 95 K HN 0.199 nan 8.250 nan 0.000 0.465 96 E N 0.290 120.533 120.200 0.071 0.000 2.444 96 E HA 0.072 4.421 4.350 -0.000 0.000 0.191 96 E C -0.351 176.293 176.600 0.073 0.000 1.041 96 E CA 0.026 56.462 56.400 0.060 0.000 0.883 96 E CB 0.400 30.130 29.700 0.051 0.000 1.024 96 E HN 0.021 nan 8.360 nan 0.000 0.470 97 S N 0.548 116.312 115.700 0.106 0.000 3.477 97 S HA -0.182 4.288 4.470 -0.000 0.000 0.371 97 S C 1.292 175.941 174.600 0.081 0.000 0.965 97 S CA 1.030 59.302 58.200 0.120 0.000 1.239 97 S CB -1.733 61.520 63.200 0.089 0.000 0.918 97 S HN 0.568 nan 8.310 nan 0.000 0.498 98 T N -2.179 112.429 114.554 0.089 0.000 3.081 98 T HA 0.393 4.743 4.350 -0.000 0.000 0.255 98 T C 1.749 176.428 174.700 -0.034 0.000 1.113 98 T CA 0.957 63.078 62.100 0.035 0.000 1.082 98 T CB 0.023 68.920 68.868 0.049 0.000 0.939 98 T HN 1.855 nan 8.240 nan 0.000 0.506 99 G N 1.137 109.900 108.800 -0.063 0.000 2.148 99 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 99 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 99 G C -0.108 174.443 174.900 -0.582 0.000 0.981 99 G CA 0.385 45.197 45.100 -0.479 0.000 0.670 99 G HN 0.709 nan 8.290 nan 0.000 0.528 100 K N -0.971 119.387 120.400 -0.069 0.000 2.443 100 K HA 0.781 5.101 4.320 -0.000 0.000 0.251 100 K C -0.878 175.889 176.600 0.278 0.000 0.972 100 K CA -0.926 55.398 56.287 0.061 0.000 0.833 100 K CB 3.216 35.722 32.500 0.010 0.000 1.317 100 K HN 0.103 nan 8.250 nan 0.000 0.441 101 V N 0.978 121.031 119.914 0.231 0.000 2.971 101 V HA 0.274 4.394 4.120 -0.000 0.000 0.309 101 V C -0.397 175.743 176.094 0.077 0.000 1.130 101 V CA -0.910 61.507 62.300 0.195 0.000 0.964 101 V CB 2.200 34.172 31.823 0.249 0.000 1.029 101 V HN 1.005 nan 8.190 nan 0.000 0.427 102 S N 2.141 117.872 115.700 0.051 0.000 2.603 102 S HA 0.285 4.755 4.470 -0.000 0.000 0.268 102 S C 1.152 175.734 174.600 -0.030 0.000 1.317 102 S CA 0.305 58.511 58.200 0.010 0.000 1.012 102 S CB 1.597 64.805 63.200 0.013 0.000 0.926 102 S HN 0.993 nan 8.310 nan 0.000 0.539 103 V N 2.820 122.712 119.914 -0.037 0.000 2.392 103 V HA -0.008 4.111 4.120 -0.000 0.000 0.249 103 V C 2.159 178.217 176.094 -0.060 0.000 1.059 103 V CA 2.681 64.947 62.300 -0.057 0.000 1.051 103 V CB -1.499 30.302 31.823 -0.037 0.000 0.658 103 V HN 1.076 nan 8.190 nan 0.000 0.455 104 G N -0.750 108.024 108.800 -0.043 0.000 2.446 104 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 104 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 104 G C 1.350 176.212 174.900 -0.063 0.000 1.168 104 G CA 0.982 46.059 45.100 -0.040 0.000 0.771 104 G HN 0.565 nan 8.290 nan 0.000 0.551 105 D N -0.046 120.296 120.400 -0.097 0.000 2.178 105 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 105 D C 2.418 178.469 176.300 -0.414 0.000 0.974 105 D CA 0.442 54.300 54.000 -0.237 0.000 0.841 105 D CB -0.061 40.630 40.800 -0.181 0.000 0.953 105 D HN 0.251 nan 8.370 nan 0.000 0.478 106 L N 1.260 122.323 121.223 -0.266 0.000 2.017 106 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 106 L C 2.332 179.068 176.870 -0.222 0.000 1.073 106 L CA 1.591 56.267 54.840 -0.274 0.000 0.745 106 L CB -0.361 41.566 42.059 -0.220 0.000 0.894 106 L HN -0.177 nan 8.230 nan 0.000 0.432 107 R N -1.924 118.497 120.500 -0.131 0.000 2.081 107 R HA -0.258 4.082 4.340 -0.000 0.000 0.235 107 R C 2.410 178.677 176.300 -0.055 0.000 1.131 107 R CA 1.885 57.940 56.100 -0.074 0.000 0.960 107 R CB -0.628 29.654 30.300 -0.031 0.000 0.856 107 R HN 0.520 nan 8.270 nan 0.000 0.436 108 Y N 1.030 121.214 120.300 -0.193 0.000 2.145 108 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 108 Y C 2.299 178.091 175.900 -0.180 0.000 1.145 108 Y CA 2.197 60.204 58.100 -0.155 0.000 1.148 108 Y CB -0.316 38.065 38.460 -0.133 0.000 0.981 108 Y HN 0.054 nan 8.280 nan 0.000 0.507 109 M N -0.694 118.682 119.600 -0.374 0.000 2.117 109 M HA -0.186 4.293 4.480 -0.000 0.000 0.262 109 M C 1.779 177.903 176.300 -0.294 0.000 1.065 109 M CA 1.906 56.956 55.300 -0.417 0.000 1.114 109 M CB -0.294 31.958 32.600 -0.579 0.000 1.361 109 M HN 0.426 nan 8.290 nan 0.000 0.408 110 L N -0.401 120.681 121.223 -0.235 0.000 2.156 110 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 110 L C 2.479 179.276 176.870 -0.123 0.000 1.095 110 L CA 1.673 56.423 54.840 -0.150 0.000 0.770 110 L CB -0.784 41.216 42.059 -0.098 0.000 0.914 110 L HN 0.485 nan 8.230 nan 0.000 0.439 111 T N -4.998 109.479 114.554 -0.128 0.000 3.014 111 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 111 T C 1.575 176.201 174.700 -0.124 0.000 1.060 111 T CA 0.597 62.640 62.100 -0.095 0.000 1.040 111 T CB 0.410 69.247 68.868 -0.052 0.000 0.971 111 T HN 0.269 nan 8.240 nan 0.000 0.497 112 G N 0.700 109.362 108.800 -0.230 0.000 2.939 112 G HA2 0.510 4.470 3.960 -0.000 0.000 0.216 112 G HA3 0.510 4.470 3.960 -0.000 0.000 0.216 112 G C 0.288 175.025 174.900 -0.271 0.000 1.125 112 G CA -0.282 44.651 45.100 -0.278 0.000 0.766 112 G HN 0.450 nan 8.290 nan 0.000 0.541 113 L N -1.289 119.780 121.223 -0.258 0.000 2.256 113 L HA 0.704 5.043 4.340 -0.000 0.000 0.261 113 L C 1.446 178.249 176.870 -0.111 0.000 1.022 113 L CA -0.549 54.186 54.840 -0.175 0.000 0.828 113 L CB 1.260 43.215 42.059 -0.173 0.000 1.374 113 L HN 0.320 nan 8.230 nan 0.000 0.436 114 G N 0.689 109.445 108.800 -0.074 0.000 2.602 114 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.306 114 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.306 114 G C -0.014 174.861 174.900 -0.042 0.000 1.301 114 G CA 0.144 45.215 45.100 -0.048 0.000 0.974 114 G HN 0.745 nan 8.290 nan 0.000 0.547 115 E N 1.851 122.031 120.200 -0.032 0.000 1.892 115 E HA 0.274 4.624 4.350 -0.000 0.000 0.271 115 E C 0.086 176.666 176.600 -0.033 0.000 1.146 115 E CA -0.212 56.174 56.400 -0.025 0.000 1.096 115 E CB 0.056 29.749 29.700 -0.012 0.000 1.155 115 E HN 0.397 nan 8.360 nan 0.000 0.458 116 K N 2.279 122.654 120.400 -0.043 0.000 2.472 116 K HA -0.122 4.198 4.320 -0.000 0.000 0.269 116 K C 0.024 176.603 176.600 -0.035 0.000 1.056 116 K CA 0.506 56.764 56.287 -0.049 0.000 1.158 116 K CB 0.185 32.657 32.500 -0.047 0.000 0.821 116 K HN 0.344 nan 8.250 nan 0.000 0.486 117 L N 2.120 123.320 121.223 -0.038 0.000 2.416 117 L HA 0.267 4.607 4.340 -0.000 0.000 0.262 117 L C 1.120 177.977 176.870 -0.021 0.000 1.093 117 L CA -0.851 53.975 54.840 -0.023 0.000 0.801 117 L CB 1.254 43.301 42.059 -0.021 0.000 1.191 117 L HN 0.726 nan 8.230 nan 0.000 0.459 118 T N -4.035 110.512 114.554 -0.011 0.000 2.847 118 T HA 0.119 4.469 4.350 -0.000 0.000 0.279 118 T C 0.599 175.294 174.700 -0.007 0.000 0.984 118 T CA -0.769 61.326 62.100 -0.009 0.000 0.988 118 T CB 1.145 70.011 68.868 -0.003 0.000 1.040 118 T HN 0.470 nan 8.240 nan 0.000 0.528 119 D N 0.607 121.004 120.400 -0.005 0.000 2.178 119 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 119 D C 2.306 178.606 176.300 -0.000 0.000 0.974 119 D CA 1.424 55.422 54.000 -0.003 0.000 0.841 119 D CB -0.544 40.256 40.800 -0.001 0.000 0.953 119 D HN 0.735 nan 8.370 nan 0.000 0.478 120 A N 1.091 123.911 122.820 0.000 0.000 1.933 120 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 120 A C 2.079 179.666 177.584 0.005 0.000 1.175 120 A CA 1.334 53.372 52.037 0.002 0.000 0.628 120 A CB -0.430 18.570 19.000 0.000 0.000 0.814 120 A HN 0.188 nan 8.150 nan 0.000 0.444 121 E N -0.488 119.715 120.200 0.005 0.000 2.072 121 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 121 E C 1.973 178.583 176.600 0.017 0.000 0.985 121 E CA 1.223 57.629 56.400 0.010 0.000 0.801 121 E CB -0.214 29.491 29.700 0.008 0.000 0.750 121 E HN 0.391 nan 8.360 nan 0.000 0.452 122 V N 1.943 121.864 119.914 0.012 0.000 2.358 122 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 122 V C 1.658 177.766 176.094 0.023 0.000 1.047 122 V CA 1.825 64.136 62.300 0.019 0.000 1.035 122 V CB -0.377 31.446 31.823 -0.000 0.000 0.658 122 V HN 0.208 nan 8.190 nan 0.000 0.452 123 D N -0.383 120.025 120.400 0.014 0.000 2.144 123 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 123 D C 2.157 178.468 176.300 0.019 0.000 0.984 123 D CA 1.316 55.325 54.000 0.014 0.000 0.834 123 D CB -0.066 40.738 40.800 0.007 0.000 0.955 123 D HN 0.556 nan 8.370 nan 0.000 0.465 124 E N 0.014 120.224 120.200 0.018 0.000 2.077 124 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 124 E C 2.139 178.756 176.600 0.029 0.000 0.989 124 E CA 0.355 56.766 56.400 0.017 0.000 0.800 124 E CB -0.035 29.672 29.700 0.011 0.000 0.746 124 E HN 0.073 nan 8.360 nan 0.000 0.452 125 L N 0.912 122.160 121.223 0.042 0.000 2.012 125 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 125 L C 2.047 178.972 176.870 0.093 0.000 1.073 125 L CA 1.680 56.563 54.840 0.072 0.000 0.748 125 L CB -0.455 41.668 42.059 0.106 0.000 0.891 125 L HN 0.202 nan 8.230 nan 0.000 0.431 126 L N -0.649 120.621 121.223 0.078 0.000 2.261 126 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 126 L C 2.484 179.387 176.870 0.055 0.000 1.114 126 L CA 1.231 56.115 54.840 0.072 0.000 0.777 126 L CB -0.604 41.478 42.059 0.039 0.000 0.910 126 L HN 0.317 nan 8.230 nan 0.000 0.440 127 K N -0.114 120.310 120.400 0.041 0.000 2.209 127 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 127 K C 1.748 178.367 176.600 0.030 0.000 1.048 127 K CA 1.158 57.462 56.287 0.028 0.000 0.940 127 K CB -0.196 32.315 32.500 0.018 0.000 0.729 127 K HN 0.362 nan 8.250 nan 0.000 0.451 128 G N 0.208 109.032 108.800 0.039 0.000 3.393 128 G HA2 0.178 4.138 3.960 -0.000 0.000 0.255 128 G HA3 0.178 4.138 3.960 -0.000 0.000 0.255 128 G C -0.223 174.708 174.900 0.051 0.000 1.097 128 G CA -0.265 44.854 45.100 0.031 0.000 0.780 128 G HN -0.052 nan 8.290 nan 0.000 0.540 129 V N 0.264 120.231 119.914 0.089 0.000 2.630 129 V HA 0.334 4.454 4.120 -0.000 0.000 0.305 129 V C -0.285 175.867 176.094 0.098 0.000 1.046 129 V CA -1.007 61.380 62.300 0.145 0.000 0.934 129 V CB 2.244 34.225 31.823 0.263 0.000 1.003 129 V HN 0.309 nan 8.190 nan 0.000 0.451 130 E N 2.945 123.203 120.200 0.097 0.000 2.105 130 E HA 0.417 4.767 4.350 -0.000 0.000 0.285 130 E C -1.387 175.241 176.600 0.047 0.000 1.055 130 E CA -0.255 56.179 56.400 0.057 0.000 0.843 130 E CB 1.073 30.799 29.700 0.044 0.000 1.067 130 E HN 0.486 nan 8.360 nan 0.000 0.398 131 V N 5.499 125.431 119.914 0.030 0.000 2.409 131 V HA 0.125 4.245 4.120 -0.000 0.000 0.291 131 V C -0.065 176.034 176.094 0.008 0.000 1.020 131 V CA -0.993 61.316 62.300 0.014 0.000 0.848 131 V CB 1.449 33.277 31.823 0.009 0.000 0.990 131 V HN 0.791 nan 8.190 nan 0.000 0.430 132 D N 3.303 123.705 120.400 0.004 0.000 2.393 132 D HA 0.058 4.698 4.640 -0.000 0.000 0.246 132 D C 1.438 177.738 176.300 0.001 0.000 1.275 132 D CA 0.165 54.166 54.000 0.002 0.000 0.979 132 D CB 0.565 41.364 40.800 -0.002 0.000 1.101 132 D HN 0.487 nan 8.370 nan 0.000 0.505 133 S N -1.275 114.426 115.700 0.001 0.000 2.507 133 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 133 S C 1.149 175.750 174.600 0.000 0.000 0.988 133 S CA 0.704 58.905 58.200 0.001 0.000 0.944 133 S CB -0.828 62.372 63.200 0.000 0.000 0.762 133 S HN 0.604 nan 8.310 nan 0.000 0.526 134 N N 0.659 119.359 118.700 0.000 0.000 2.336 134 N HA 0.196 4.936 4.740 -0.000 0.000 0.189 134 N C 0.825 176.336 175.510 0.001 0.000 1.113 134 N CA 0.324 53.375 53.050 0.001 0.000 0.858 134 N CB -0.090 38.398 38.487 0.002 0.000 0.970 134 N HN 0.614 nan 8.380 nan 0.000 0.471 135 G N 1.312 110.112 108.800 -0.001 0.000 2.198 135 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.260 135 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.260 135 G C -0.430 174.468 174.900 -0.004 0.000 1.025 135 G CA 0.303 45.401 45.100 -0.003 0.000 0.769 135 G HN 0.460 nan 8.290 nan 0.000 0.507 136 E N -1.075 119.124 120.200 -0.002 0.000 2.277 136 E HA 0.709 5.059 4.350 -0.000 0.000 0.266 136 E C -0.185 176.410 176.600 -0.008 0.000 0.901 136 E CA -1.037 55.362 56.400 -0.000 0.000 0.782 136 E CB 1.962 31.668 29.700 0.010 0.000 1.228 136 E HN 0.262 nan 8.360 nan 0.000 0.424 137 I N 1.162 121.724 120.570 -0.013 0.000 2.465 137 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 137 I C -0.540 175.559 176.117 -0.030 0.000 1.014 137 I CA -0.964 60.319 61.300 -0.028 0.000 1.093 137 I CB 1.693 39.635 38.000 -0.097 0.000 1.267 137 I HN 0.441 nan 8.210 nan 0.000 0.431 138 D N 5.312 125.684 120.400 -0.046 0.000 2.342 138 D HA -0.017 4.623 4.640 -0.000 0.000 0.260 138 D C 0.692 176.925 176.300 -0.113 0.000 1.278 138 D CA 0.021 53.945 54.000 -0.126 0.000 0.910 138 D CB 0.533 41.272 40.800 -0.102 0.000 1.079 138 D HN 0.446 nan 8.370 nan 0.000 0.496 139 Y N 2.856 123.037 120.300 -0.198 0.000 2.516 139 Y HA 0.099 4.648 4.550 -0.000 0.000 0.291 139 Y C 2.019 177.799 175.900 -0.199 0.000 1.131 139 Y CA 0.464 58.333 58.100 -0.385 0.000 1.281 139 Y CB -0.367 37.457 38.460 -1.060 0.000 1.013 139 Y HN 0.326 nan 8.280 nan 0.000 0.554 140 K N 1.546 121.854 120.400 -0.153 0.000 2.062 140 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 140 K C 2.269 178.879 176.600 0.017 0.000 1.051 140 K CA 1.385 57.657 56.287 -0.025 0.000 0.941 140 K CB -0.110 32.330 32.500 -0.101 0.000 0.719 140 K HN 0.361 nan 8.250 nan 0.000 0.440 141 K N -0.071 120.327 120.400 -0.004 0.000 2.057 141 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 141 K C 2.041 178.675 176.600 0.057 0.000 1.050 141 K CA 1.256 57.554 56.287 0.019 0.000 0.935 141 K CB -0.262 32.244 32.500 0.011 0.000 0.715 141 K HN 0.128 nan 8.250 nan 0.000 0.439 142 F N 2.013 121.934 119.950 -0.048 0.000 2.065 142 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 142 F C 1.775 177.573 175.800 -0.002 0.000 1.112 142 F CA 1.678 59.661 58.000 -0.028 0.000 1.212 142 F CB -0.308 38.663 39.000 -0.048 0.000 0.975 142 F HN -0.029 nan 8.300 nan 0.000 0.476 143 I N 0.406 120.963 120.570 -0.021 0.000 2.208 143 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 143 I C 2.316 178.391 176.117 -0.069 0.000 1.097 143 I CA 1.888 63.158 61.300 -0.051 0.000 1.363 143 I CB -0.691 37.448 38.000 0.231 0.000 1.051 143 I HN 0.278 nan 8.210 nan 0.000 0.413 144 E N 0.739 120.927 120.200 -0.022 0.000 2.085 144 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 144 E C 1.735 178.296 176.600 -0.065 0.000 0.994 144 E CA 1.489 57.878 56.400 -0.018 0.000 0.801 144 E CB -0.119 29.579 29.700 -0.003 0.000 0.743 144 E HN 0.479 nan 8.360 nan 0.000 0.453 145 D N 0.218 120.551 120.400 -0.111 0.000 2.117 145 D HA -0.111 4.528 4.640 -0.000 0.000 0.198 145 D C 2.081 178.278 176.300 -0.171 0.000 0.982 145 D CA 0.665 54.592 54.000 -0.122 0.000 0.828 145 D CB -0.259 40.471 40.800 -0.115 0.000 0.967 145 D HN 0.005 nan 8.370 nan 0.000 0.464 146 V N 0.956 120.690 119.914 -0.300 0.000 2.295 146 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 146 V C 2.471 178.477 176.094 -0.147 0.000 1.049 146 V CA 1.215 63.337 62.300 -0.297 0.000 1.024 146 V CB -0.396 31.134 31.823 -0.489 0.000 0.648 146 V HN 0.219 nan 8.190 nan 0.000 0.447 147 L N -0.635 120.534 121.223 -0.090 0.000 2.395 147 L HA 0.040 4.380 4.340 -0.000 0.000 0.218 147 L C 1.413 178.271 176.870 -0.019 0.000 1.130 147 L CA 0.004 54.837 54.840 -0.012 0.000 0.826 147 L CB -0.313 41.782 42.059 0.060 0.000 0.941 147 L HN 0.189 nan 8.230 nan 0.000 0.451 148 R N 1.894 122.370 120.500 -0.040 0.000 2.473 148 R HA 0.046 4.386 4.340 -0.000 0.000 0.315 148 R C -0.259 176.021 176.300 -0.034 0.000 0.972 148 R CA 0.788 56.868 56.100 -0.033 0.000 1.047 148 R CB -0.073 30.203 30.300 -0.041 0.000 0.932 148 R HN 0.331 nan 8.270 nan 0.000 0.411 149 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 149 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 149 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481