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 1vsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAEKGFKQAF WQPLcQVSEE LDDQPKGALF TLQAAASKIQ KMRDAALRAS DATA SEQUENCE IYAEINHGTN RAKAAVIVAN HYAMKADSGL EALKQTLSSQ EVTATATASY DATA SEQUENCE LKGRIDEYLN LLLQTKESGT SGcMMDTSGT NTVTKAGGTI GGVPcKLQLS DATA SEQUENCE PIQPKRPAAT YLGKAGYVGL TRQADAANNF HDNDAEcRLA SGHNTNGLGK DATA SEQUENCE SGQLSAAVTM AAGYVTVANS QTAVTVQALD ALQEASGAAH QPWIDAWKAK DATA SEQUENCE KALTGAETAE FRNETAGIAG KTGVTKLVEE ALLKKKDSEA SEIQTELKKY DATA SEQUENCE FSGHENEQWT AIEKLISEQP VAQNLVGDNQ PTKLGELEGN AKLTTILAYY DATA SEQUENCE RMETAGKFEV LT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.447 177.584 -0.229 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 2 A N -0.209 122.440 122.820 -0.284 0.000 2.332 2 A HA 0.634 4.954 4.320 -0.000 0.000 0.258 2 A C 0.524 177.875 177.584 -0.388 0.000 1.087 2 A CA 0.691 52.447 52.037 -0.468 0.000 0.802 2 A CB -0.424 18.402 19.000 -0.290 0.000 1.042 2 A HN 1.579 nan 8.150 nan 0.000 0.489 3 E N -0.754 119.181 120.200 -0.442 0.000 2.360 3 E HA -0.169 4.181 4.350 -0.000 0.000 0.238 3 E C -0.591 175.900 176.600 -0.182 0.000 1.186 3 E CA 0.897 57.165 56.400 -0.219 0.000 0.719 3 E CB -1.079 28.552 29.700 -0.114 0.000 1.236 3 E HN 0.488 nan 8.360 nan 0.000 0.386 4 K N -0.476 119.785 120.400 -0.231 0.000 2.395 4 K HA 0.495 4.815 4.320 -0.000 0.000 0.247 4 K C 0.449 176.894 176.600 -0.259 0.000 0.973 4 K CA -0.326 55.871 56.287 -0.149 0.000 0.828 4 K CB 1.474 33.913 32.500 -0.102 0.000 1.272 4 K HN 0.109 nan 8.250 nan 0.000 0.439 5 G N 0.799 109.472 108.800 -0.211 0.000 2.484 5 G HA2 0.210 4.170 3.960 -0.000 0.000 0.235 5 G HA3 0.210 4.170 3.960 -0.000 0.000 0.235 5 G C -0.598 174.147 174.900 -0.258 0.000 1.282 5 G CA -0.205 44.761 45.100 -0.223 0.000 0.857 5 G HN 0.283 nan 8.290 nan 0.000 0.571 6 F N 0.949 120.936 119.950 0.062 0.000 2.427 6 F HA 0.303 4.829 4.527 -0.000 0.000 0.352 6 F C 1.218 177.172 175.800 0.256 0.000 1.100 6 F CA -0.180 57.859 58.000 0.065 0.000 1.191 6 F CB 1.260 40.300 39.000 0.067 0.000 1.128 6 F HN 0.131 nan 8.300 nan 0.000 0.533 7 K N 2.048 122.668 120.400 0.366 0.000 2.118 7 K HA 0.090 4.410 4.320 -0.000 0.000 0.264 7 K C 0.912 177.577 176.600 0.108 0.000 1.000 7 K CA -0.579 55.866 56.287 0.263 0.000 0.929 7 K CB 1.140 33.743 32.500 0.172 0.000 1.021 7 K HN 0.701 nan 8.250 nan 0.000 0.463 8 Q N 1.274 120.959 119.800 -0.192 0.000 2.344 8 Q HA -0.267 4.073 4.340 -0.000 0.000 0.212 8 Q C 1.579 177.179 176.000 -0.666 0.000 0.991 8 Q CA 1.879 57.088 55.803 -0.991 0.000 0.897 8 Q CB -0.041 28.268 28.738 -0.716 0.000 0.915 8 Q HN 0.760 nan 8.270 nan 0.000 0.438 9 A N -0.357 122.357 122.820 -0.176 0.000 1.969 9 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 9 A C 1.674 179.332 177.584 0.124 0.000 1.169 9 A CA 1.088 53.143 52.037 0.031 0.000 0.635 9 A CB -0.616 18.519 19.000 0.225 0.000 0.810 9 A HN 0.589 nan 8.150 nan 0.000 0.445 10 F N 0.184 120.070 119.950 -0.107 0.000 2.149 10 F HA -0.058 4.469 4.527 -0.000 0.000 0.294 10 F C 2.277 177.972 175.800 -0.175 0.000 1.095 10 F CA 1.586 59.328 58.000 -0.430 0.000 1.276 10 F CB -0.391 38.286 39.000 -0.538 0.000 1.023 10 F HN 0.600 nan 8.300 nan 0.000 0.480 11 W N 0.215 121.412 121.300 -0.172 0.000 2.704 11 W HA 0.070 4.730 4.660 -0.000 0.000 0.266 11 W C 1.874 178.265 176.519 -0.214 0.000 1.266 11 W CA 0.577 57.746 57.345 -0.293 0.000 1.377 11 W CB -1.251 28.131 29.460 -0.129 0.000 1.082 11 W HN 0.193 nan 8.180 nan 0.000 0.608 12 Q N 2.056 121.669 119.800 -0.312 0.000 2.152 12 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 12 Q C -0.591 175.309 176.000 -0.166 0.000 0.985 12 Q CA 2.423 58.081 55.803 -0.241 0.000 0.863 12 Q CB -0.995 27.500 28.738 -0.405 0.000 0.904 12 Q HN 0.087 nan 8.270 nan 0.000 0.422 13 P HA -0.151 nan 4.420 nan 0.000 0.216 13 P C 0.875 178.064 177.300 -0.185 0.000 1.153 13 P CA 1.164 64.156 63.100 -0.180 0.000 0.848 13 P CB -0.001 31.611 31.700 -0.146 0.000 0.787 14 L N -1.730 119.381 121.223 -0.186 0.000 2.093 14 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 14 L C 2.547 179.367 176.870 -0.083 0.000 1.085 14 L CA 1.238 55.997 54.840 -0.135 0.000 0.755 14 L CB -1.178 40.788 42.059 -0.155 0.000 0.904 14 L HN 0.057 nan 8.230 nan 0.000 0.435 15 c N -0.250 118.321 118.600 -0.048 0.000 2.413 15 c HA -0.204 4.366 4.570 -0.000 0.000 0.276 15 c C 2.907 176.927 174.090 -0.117 0.000 1.248 15 c CA 0.940 57.249 56.329 -0.033 0.000 1.742 15 c CB -0.795 41.752 42.510 0.062 0.000 2.017 15 c HN 0.546 nan 8.230 nan 0.000 0.481 16 Q N -0.350 119.300 119.800 -0.250 0.000 2.084 16 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 16 Q C 2.321 178.120 176.000 -0.334 0.000 0.978 16 Q CA 1.542 57.022 55.803 -0.538 0.000 0.844 16 Q CB -0.237 27.845 28.738 -1.093 0.000 0.898 16 Q HN 0.592 nan 8.270 nan 0.000 0.426 17 V N 0.444 120.272 119.914 -0.144 0.000 2.323 17 V HA -0.251 3.868 4.120 -0.000 0.000 0.244 17 V C 2.421 178.529 176.094 0.023 0.000 1.041 17 V CA 1.794 64.128 62.300 0.057 0.000 1.025 17 V CB -0.707 31.222 31.823 0.176 0.000 0.656 17 V HN 0.402 nan 8.190 nan 0.000 0.451 18 S N -0.122 115.559 115.700 -0.033 0.000 2.368 18 S HA -0.303 4.167 4.470 -0.000 0.000 0.226 18 S C 1.999 176.588 174.600 -0.017 0.000 1.044 18 S CA 2.105 60.279 58.200 -0.044 0.000 1.062 18 S CB -0.393 62.773 63.200 -0.058 0.000 0.931 18 S HN 0.634 nan 8.310 nan 0.000 0.440 19 E N 0.449 120.641 120.200 -0.013 0.000 2.204 19 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 19 E C 2.051 178.682 176.600 0.052 0.000 0.989 19 E CA 0.945 57.352 56.400 0.013 0.000 0.824 19 E CB -0.260 29.444 29.700 0.007 0.000 0.756 19 E HN 0.799 nan 8.360 nan 0.000 0.477 20 E N 0.581 120.836 120.200 0.092 0.000 2.072 20 E HA -0.060 4.289 4.350 -0.000 0.000 0.190 20 E C 2.003 178.644 176.600 0.067 0.000 0.982 20 E CA 0.294 56.770 56.400 0.126 0.000 0.803 20 E CB 0.045 29.881 29.700 0.228 0.000 0.755 20 E HN 0.135 nan 8.360 nan 0.000 0.453 21 L N 1.123 122.380 121.223 0.056 0.000 2.642 21 L HA -0.117 4.222 4.340 -0.000 0.000 0.236 21 L C 1.633 178.511 176.870 0.013 0.000 1.169 21 L CA 0.457 55.316 54.840 0.031 0.000 0.851 21 L CB -0.165 41.902 42.059 0.014 0.000 0.968 21 L HN 0.183 nan 8.230 nan 0.000 0.453 22 D N -0.091 120.317 120.400 0.014 0.000 2.289 22 D HA -0.129 4.511 4.640 -0.000 0.000 0.207 22 D C 1.385 177.691 176.300 0.010 0.000 0.966 22 D CA 0.787 54.791 54.000 0.008 0.000 0.868 22 D CB 0.240 41.044 40.800 0.008 0.000 0.943 22 D HN 0.157 nan 8.370 nan 0.000 0.514 23 D N -0.479 119.929 120.400 0.012 0.000 2.339 23 D HA -0.026 4.614 4.640 -0.000 0.000 0.217 23 D C 1.570 177.869 176.300 -0.001 0.000 1.050 23 D CA 0.158 54.160 54.000 0.004 0.000 0.856 23 D CB 0.180 40.978 40.800 -0.003 0.000 0.922 23 D HN 0.164 nan 8.370 nan 0.000 0.518 24 Q N 0.554 120.357 119.800 0.004 0.000 2.119 24 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 24 Q C -0.973 175.032 176.000 0.008 0.000 0.972 24 Q CA 1.494 57.298 55.803 0.003 0.000 0.847 24 Q CB -0.650 28.093 28.738 0.009 0.000 0.903 24 Q HN 0.202 nan 8.270 nan 0.000 0.433 25 P HA -0.117 nan 4.420 nan 0.000 0.216 25 P C 0.492 177.807 177.300 0.026 0.000 1.153 25 P CA 1.446 64.556 63.100 0.018 0.000 0.844 25 P CB 0.011 31.721 31.700 0.016 0.000 0.787 26 K N -0.635 119.780 120.400 0.026 0.000 2.113 26 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 26 K C 2.304 178.943 176.600 0.065 0.000 1.047 26 K CA 1.758 58.070 56.287 0.041 0.000 0.928 26 K CB -1.145 31.371 32.500 0.026 0.000 0.716 26 K HN 0.202 nan 8.250 nan 0.000 0.446 27 G N 1.363 110.180 108.800 0.028 0.000 2.404 27 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 27 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 27 G C 1.704 176.652 174.900 0.079 0.000 1.174 27 G CA 0.860 45.974 45.100 0.022 0.000 0.780 27 G HN 0.344 nan 8.290 nan 0.000 0.537 28 A N 0.655 123.502 122.820 0.045 0.000 1.883 28 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 28 A C 2.397 180.011 177.584 0.050 0.000 1.186 28 A CA 1.445 53.504 52.037 0.037 0.000 0.624 28 A CB -0.605 18.407 19.000 0.021 0.000 0.822 28 A HN 0.349 nan 8.150 nan 0.000 0.444 29 L N -1.957 119.301 121.223 0.058 0.000 1.971 29 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 29 L C 2.485 179.393 176.870 0.063 0.000 1.072 29 L CA 2.464 57.334 54.840 0.050 0.000 0.758 29 L CB -0.547 41.544 42.059 0.052 0.000 0.889 29 L HN 0.528 nan 8.230 nan 0.000 0.433 30 F N 0.554 120.484 119.950 -0.034 0.000 2.063 30 F HA -0.339 4.188 4.527 -0.000 0.000 0.298 30 F C 2.483 178.247 175.800 -0.060 0.000 1.109 30 F CA 2.497 60.472 58.000 -0.041 0.000 1.212 30 F CB -0.548 38.429 39.000 -0.038 0.000 0.973 30 F HN 0.039 nan 8.300 nan 0.000 0.480 31 T N 1.323 116.003 114.554 0.210 0.000 2.737 31 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 31 T C 2.162 176.815 174.700 -0.079 0.000 1.038 31 T CA 1.634 63.767 62.100 0.055 0.000 1.144 31 T CB -0.519 68.378 68.868 0.049 0.000 0.866 31 T HN 0.227 nan 8.240 nan 0.000 0.434 32 L N 0.865 122.058 121.223 -0.050 0.000 2.079 32 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 32 L C 2.913 179.731 176.870 -0.087 0.000 1.081 32 L CA 1.406 56.210 54.840 -0.061 0.000 0.752 32 L CB -0.588 41.454 42.059 -0.028 0.000 0.896 32 L HN 0.358 nan 8.230 nan 0.000 0.433 33 Q N -0.455 119.278 119.800 -0.112 0.000 2.123 33 Q HA -0.124 4.215 4.340 -0.000 0.000 0.199 33 Q C 2.466 178.354 176.000 -0.187 0.000 0.966 33 Q CA 1.330 57.050 55.803 -0.139 0.000 0.845 33 Q CB -0.163 28.480 28.738 -0.160 0.000 0.907 33 Q HN 0.546 nan 8.270 nan 0.000 0.439 34 A N 1.454 124.110 122.820 -0.273 0.000 1.902 34 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 34 A C 2.334 179.787 177.584 -0.218 0.000 1.181 34 A CA 1.645 53.511 52.037 -0.285 0.000 0.623 34 A CB -0.688 18.113 19.000 -0.331 0.000 0.818 34 A HN 0.385 nan 8.150 nan 0.000 0.443 35 A N -0.126 122.537 122.820 -0.261 0.000 1.877 35 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 35 A C 2.523 180.117 177.584 0.016 0.000 1.186 35 A CA 2.220 54.095 52.037 -0.269 0.000 0.620 35 A CB -1.047 17.791 19.000 -0.269 0.000 0.822 35 A HN 1.058 nan 8.150 nan 0.000 0.443 36 A N -0.450 122.364 122.820 -0.009 0.000 1.898 36 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 36 A C 2.418 180.014 177.584 0.020 0.000 1.181 36 A CA 2.011 54.063 52.037 0.024 0.000 0.620 36 A CB -0.908 18.090 19.000 -0.004 0.000 0.819 36 A HN 0.484 nan 8.150 nan 0.000 0.442 37 S N 0.038 115.725 115.700 -0.022 0.000 2.383 37 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 37 S C 1.920 176.530 174.600 0.015 0.000 1.030 37 S CA 1.542 59.728 58.200 -0.022 0.000 1.002 37 S CB -0.198 62.963 63.200 -0.065 0.000 0.829 37 S HN 0.579 nan 8.310 nan 0.000 0.467 38 K N 0.812 121.244 120.400 0.052 0.000 2.062 38 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 38 K C 2.064 178.753 176.600 0.149 0.000 1.051 38 K CA 0.855 57.217 56.287 0.125 0.000 0.941 38 K CB -0.372 32.257 32.500 0.215 0.000 0.719 38 K HN 0.334 nan 8.250 nan 0.000 0.440 39 I N 1.672 122.348 120.570 0.177 0.000 2.194 39 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 39 I C 2.533 178.685 176.117 0.058 0.000 1.093 39 I CA 1.487 62.852 61.300 0.108 0.000 1.355 39 I CB -0.308 37.759 38.000 0.111 0.000 1.046 39 I HN 0.241 nan 8.210 nan 0.000 0.413 40 Q N 0.593 120.420 119.800 0.046 0.000 2.061 40 Q HA -0.236 4.103 4.340 -0.000 0.000 0.204 40 Q C 2.262 178.269 176.000 0.012 0.000 0.984 40 Q CA 1.579 57.395 55.803 0.022 0.000 0.846 40 Q CB -0.072 28.674 28.738 0.012 0.000 0.902 40 Q HN 0.453 nan 8.270 nan 0.000 0.421 41 K N -0.259 120.152 120.400 0.017 0.000 2.097 41 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 41 K C 2.030 178.615 176.600 -0.025 0.000 1.050 41 K CA 0.869 57.154 56.287 -0.003 0.000 0.938 41 K CB -0.019 32.488 32.500 0.012 0.000 0.718 41 K HN 0.262 nan 8.250 nan 0.000 0.442 42 M N 0.503 120.117 119.600 0.023 0.000 2.132 42 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 42 M C 2.201 178.516 176.300 0.026 0.000 1.065 42 M CA 1.388 56.724 55.300 0.060 0.000 1.122 42 M CB -0.861 31.805 32.600 0.110 0.000 1.365 42 M HN 0.001 nan 8.290 nan 0.000 0.411 43 R N 1.258 121.772 120.500 0.023 0.000 2.080 43 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 43 R C 1.558 177.854 176.300 -0.008 0.000 1.137 43 R CA 2.045 58.157 56.100 0.020 0.000 0.943 43 R CB -0.886 29.426 30.300 0.019 0.000 0.846 43 R HN 0.231 nan 8.270 nan 0.000 0.431 44 D N -0.193 120.189 120.400 -0.031 0.000 2.133 44 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 44 D C 1.650 177.889 176.300 -0.100 0.000 0.997 44 D CA 1.886 55.856 54.000 -0.050 0.000 0.840 44 D CB -0.383 40.387 40.800 -0.050 0.000 0.947 44 D HN 0.423 nan 8.370 nan 0.000 0.452 45 A N 0.553 123.247 122.820 -0.209 0.000 1.898 45 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 45 A C 2.284 179.741 177.584 -0.210 0.000 1.181 45 A CA 2.117 53.912 52.037 -0.403 0.000 0.620 45 A CB -0.745 17.617 19.000 -1.064 0.000 0.819 45 A HN 0.235 nan 8.150 nan 0.000 0.442 46 A N -0.379 122.421 122.820 -0.033 0.000 1.930 46 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 46 A C 2.150 179.768 177.584 0.055 0.000 1.175 46 A CA 1.407 53.513 52.037 0.114 0.000 0.627 46 A CB -0.554 18.534 19.000 0.146 0.000 0.815 46 A HN 0.461 nan 8.150 nan 0.000 0.443 47 L N -1.186 120.051 121.223 0.023 0.000 2.056 47 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 47 L C 2.856 179.741 176.870 0.024 0.000 1.078 47 L CA 1.409 56.266 54.840 0.029 0.000 0.749 47 L CB -0.410 41.663 42.059 0.024 0.000 0.901 47 L HN 0.329 nan 8.230 nan 0.000 0.433 48 R N -0.331 120.166 120.500 -0.004 0.000 2.081 48 R HA -0.135 4.204 4.340 -0.000 0.000 0.235 48 R C 2.412 178.717 176.300 0.010 0.000 1.131 48 R CA 1.354 57.451 56.100 -0.005 0.000 0.960 48 R CB -0.439 29.836 30.300 -0.042 0.000 0.856 48 R HN 0.364 nan 8.270 nan 0.000 0.436 49 A N 0.315 123.139 122.820 0.006 0.000 1.898 49 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 49 A C 2.186 179.792 177.584 0.036 0.000 1.181 49 A CA 1.636 53.682 52.037 0.015 0.000 0.620 49 A CB -0.373 18.654 19.000 0.045 0.000 0.819 49 A HN 0.227 nan 8.150 nan 0.000 0.442 50 S N -0.028 115.693 115.700 0.035 0.000 2.356 50 S HA -0.135 4.334 4.470 -0.000 0.000 0.223 50 S C 1.809 176.407 174.600 -0.003 0.000 1.032 50 S CA 1.561 59.773 58.200 0.020 0.000 1.005 50 S CB -0.514 62.711 63.200 0.042 0.000 0.867 50 S HN 0.545 nan 8.310 nan 0.000 0.449 51 I N 0.047 120.625 120.570 0.012 0.000 2.163 51 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 51 I C 2.237 178.270 176.117 -0.140 0.000 1.085 51 I CA 1.522 62.798 61.300 -0.039 0.000 1.347 51 I CB -0.424 37.579 38.000 0.005 0.000 1.044 51 I HN 0.266 nan 8.210 nan 0.000 0.408 52 Y N 1.627 121.824 120.300 -0.173 0.000 2.097 52 Y HA -0.353 4.197 4.550 -0.000 0.000 0.282 52 Y C 2.590 178.359 175.900 -0.219 0.000 1.152 52 Y CA 1.782 59.769 58.100 -0.189 0.000 1.136 52 Y CB -0.400 37.970 38.460 -0.149 0.000 0.975 52 Y HN 0.137 nan 8.280 nan 0.000 0.498 53 A N 0.063 122.844 122.820 -0.064 0.000 1.986 53 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 53 A C 2.064 179.340 177.584 -0.514 0.000 1.171 53 A CA 2.004 53.871 52.037 -0.283 0.000 0.640 53 A CB -0.546 18.295 19.000 -0.266 0.000 0.811 53 A HN 0.543 nan 8.150 nan 0.000 0.451 54 E N 0.011 120.031 120.200 -0.301 0.000 2.008 54 E HA -0.070 4.279 4.350 -0.000 0.000 0.191 54 E C 1.998 178.501 176.600 -0.162 0.000 0.986 54 E CA 0.956 57.281 56.400 -0.125 0.000 0.807 54 E CB -0.628 29.088 29.700 0.027 0.000 0.766 54 E HN 0.676 nan 8.360 nan 0.000 0.450 55 I N 1.669 122.032 120.570 -0.345 0.000 2.381 55 I HA -0.259 3.911 4.170 -0.000 0.000 0.255 55 I C 0.989 176.923 176.117 -0.306 0.000 1.140 55 I CA 1.100 62.168 61.300 -0.387 0.000 1.404 55 I CB -0.241 37.415 38.000 -0.573 0.000 1.075 55 I HN 0.047 nan 8.210 nan 0.000 0.433 56 N N -0.996 117.484 118.700 -0.367 0.000 2.416 56 N HA 0.064 4.804 4.740 -0.000 0.000 0.267 56 N C -0.097 175.315 175.510 -0.164 0.000 1.294 56 N CA -0.194 52.669 53.050 -0.312 0.000 0.891 56 N CB 0.359 38.521 38.487 -0.542 0.000 1.238 56 N HN 0.231 nan 8.380 nan 0.000 0.508 57 H N 0.506 119.512 119.070 -0.107 0.000 3.001 57 H HA 0.032 4.587 4.556 -0.000 0.000 0.334 57 H C 1.494 176.803 175.328 -0.032 0.000 1.034 57 H CA 2.341 58.355 56.048 -0.056 0.000 1.420 57 H CB 0.842 30.589 29.762 -0.024 0.000 1.405 57 H HN 0.607 nan 8.280 nan 0.000 0.593 58 G N 2.883 111.834 108.800 0.252 0.000 2.232 58 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.226 58 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.226 58 G C 0.658 175.602 174.900 0.074 0.000 0.996 58 G CA 0.403 45.584 45.100 0.136 0.000 0.626 58 G HN 0.911 nan 8.290 nan 0.000 0.509 59 T N -1.558 113.019 114.554 0.039 0.000 2.788 59 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 59 T C 1.200 175.932 174.700 0.052 0.000 0.984 59 T CA 0.501 62.621 62.100 0.034 0.000 0.972 59 T CB 0.982 69.854 68.868 0.006 0.000 1.039 59 T HN 0.217 nan 8.240 nan 0.000 0.530 60 N N -0.411 118.347 118.700 0.097 0.000 2.331 60 N HA -0.037 4.703 4.740 -0.000 0.000 0.180 60 N C 2.185 177.740 175.510 0.074 0.000 1.019 60 N CA 0.290 53.464 53.050 0.207 0.000 0.881 60 N CB -0.015 38.631 38.487 0.264 0.000 0.972 60 N HN 0.503 nan 8.380 nan 0.000 0.435 61 R N 0.908 121.425 120.500 0.029 0.000 2.092 61 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 61 R C 2.249 178.577 176.300 0.047 0.000 1.119 61 R CA 1.208 57.322 56.100 0.023 0.000 0.970 61 R CB -0.253 30.148 30.300 0.168 0.000 0.864 61 R HN 0.188 nan 8.270 nan 0.000 0.440 62 A N 1.581 124.407 122.820 0.010 0.000 1.898 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 62 A C 1.968 179.465 177.584 -0.146 0.000 1.181 62 A CA 1.219 53.212 52.037 -0.074 0.000 0.620 62 A CB -0.224 18.672 19.000 -0.173 0.000 0.819 62 A HN 0.149 nan 8.150 nan 0.000 0.442 63 K N -0.269 120.022 120.400 -0.183 0.000 2.103 63 K HA -0.085 4.234 4.320 -0.000 0.000 0.207 63 K C 2.223 178.583 176.600 -0.400 0.000 1.048 63 K CA 1.187 57.269 56.287 -0.342 0.000 0.930 63 K CB -0.281 31.866 32.500 -0.587 0.000 0.716 63 K HN 0.459 nan 8.250 nan 0.000 0.444 64 A N 1.009 123.572 122.820 -0.429 0.000 1.873 64 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 64 A C 2.325 179.667 177.584 -0.404 0.000 1.186 64 A CA 1.756 53.391 52.037 -0.671 0.000 0.616 64 A CB -0.812 17.572 19.000 -1.028 0.000 0.823 64 A HN 0.338 nan 8.150 nan 0.000 0.442 65 A N -0.582 122.065 122.820 -0.288 0.000 1.978 65 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 65 A C 2.209 179.735 177.584 -0.096 0.000 1.170 65 A CA 1.782 53.709 52.037 -0.184 0.000 0.636 65 A CB -0.865 18.111 19.000 -0.040 0.000 0.810 65 A HN 0.372 nan 8.150 nan 0.000 0.448 66 V N 0.226 120.082 119.914 -0.097 0.000 2.295 66 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 66 V C 2.408 178.510 176.094 0.013 0.000 1.049 66 V CA 2.042 64.317 62.300 -0.041 0.000 1.024 66 V CB -0.581 31.208 31.823 -0.057 0.000 0.648 66 V HN 0.598 nan 8.190 nan 0.000 0.447 67 I N -0.437 120.143 120.570 0.017 0.000 2.286 67 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 67 I C 2.363 178.598 176.117 0.197 0.000 1.115 67 I CA 1.145 62.534 61.300 0.147 0.000 1.392 67 I CB -0.422 37.748 38.000 0.284 0.000 1.065 67 I HN 0.172 nan 8.210 nan 0.000 0.418 68 V N 1.266 121.180 119.914 -0.001 0.000 2.261 68 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 68 V C 2.802 179.091 176.094 0.325 0.000 1.047 68 V CA 2.103 64.415 62.300 0.020 0.000 1.015 68 V CB -1.148 30.511 31.823 -0.273 0.000 0.642 68 V HN 0.502 nan 8.190 nan 0.000 0.446 69 A N 0.353 123.297 122.820 0.206 0.000 1.948 69 A HA -0.320 3.999 4.320 -0.000 0.000 0.220 69 A C 2.219 179.921 177.584 0.197 0.000 1.177 69 A CA 2.308 54.471 52.037 0.210 0.000 0.636 69 A CB -0.918 18.143 19.000 0.103 0.000 0.815 69 A HN 0.687 nan 8.150 nan 0.000 0.449 70 N N -1.357 117.441 118.700 0.164 0.000 2.270 70 N HA -0.228 4.512 4.740 -0.000 0.000 0.181 70 N C 1.772 177.363 175.510 0.136 0.000 1.016 70 N CA 1.523 54.651 53.050 0.129 0.000 0.870 70 N CB -0.267 38.286 38.487 0.109 0.000 0.979 70 N HN 0.722 nan 8.380 nan 0.000 0.431 71 H N -0.231 118.889 119.070 0.083 0.000 2.326 71 H HA -0.111 4.444 4.556 -0.000 0.000 0.301 71 H C 1.321 176.604 175.328 -0.076 0.000 1.081 71 H CA 2.001 58.031 56.048 -0.029 0.000 1.334 71 H CB -0.448 29.303 29.762 -0.017 0.000 1.385 71 H HN 0.195 nan 8.280 nan 0.000 0.504 72 Y N 0.146 120.435 120.300 -0.019 0.000 2.293 72 Y HA 0.005 4.555 4.550 -0.001 0.000 0.291 72 Y C 2.778 178.640 175.900 -0.063 0.000 1.137 72 Y CA 0.970 59.021 58.100 -0.081 0.000 1.202 72 Y CB -0.800 37.693 38.460 0.056 0.000 0.990 72 Y HN 0.434 nan 8.280 nan 0.000 0.537 73 A N -0.044 122.851 122.820 0.125 0.000 1.877 73 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 73 A C 2.276 179.861 177.584 0.002 0.000 1.186 73 A CA 1.933 54.006 52.037 0.060 0.000 0.620 73 A CB -0.789 18.245 19.000 0.058 0.000 0.822 73 A HN 0.428 nan 8.150 nan 0.000 0.443 74 M N -0.850 118.731 119.600 -0.032 0.000 2.213 74 M HA -0.153 4.326 4.480 -0.000 0.000 0.263 74 M C 2.047 178.274 176.300 -0.122 0.000 1.062 74 M CA 1.228 56.486 55.300 -0.070 0.000 1.105 74 M CB -0.235 32.322 32.600 -0.072 0.000 1.385 74 M HN 0.220 nan 8.290 nan 0.000 0.417 75 K N 0.514 120.810 120.400 -0.173 0.000 1.973 75 K HA 0.003 4.322 4.320 -0.000 0.000 0.210 75 K C 2.126 178.647 176.600 -0.132 0.000 1.045 75 K CA 1.629 57.803 56.287 -0.187 0.000 0.937 75 K CB -0.977 31.409 32.500 -0.190 0.000 0.721 75 K HN 0.278 nan 8.250 nan 0.000 0.438 76 A N 2.184 124.972 122.820 -0.053 0.000 1.958 76 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 76 A C 1.802 179.359 177.584 -0.045 0.000 1.178 76 A CA 2.348 54.370 52.037 -0.026 0.000 0.642 76 A CB -0.548 18.462 19.000 0.017 0.000 0.816 76 A HN 0.279 nan 8.150 nan 0.000 0.453 77 D N -0.510 119.859 120.400 -0.051 0.000 2.103 77 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 77 D C 2.512 178.768 176.300 -0.073 0.000 0.978 77 D CA 1.769 55.742 54.000 -0.046 0.000 0.829 77 D CB -0.319 40.460 40.800 -0.035 0.000 0.981 77 D HN 0.589 nan 8.370 nan 0.000 0.464 78 S N -0.465 115.164 115.700 -0.118 0.000 2.453 78 S HA 0.021 4.490 4.470 -0.000 0.000 0.231 78 S C 2.141 176.605 174.600 -0.227 0.000 1.005 78 S CA 0.927 59.039 58.200 -0.146 0.000 0.949 78 S CB -0.414 62.690 63.200 -0.160 0.000 0.774 78 S HN 0.218 nan 8.310 nan 0.000 0.510 79 G N 1.892 110.507 108.800 -0.308 0.000 2.402 79 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.216 79 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.216 79 G C 1.347 176.204 174.900 -0.072 0.000 1.162 79 G CA 0.652 45.469 45.100 -0.472 0.000 0.777 79 G HN 0.451 nan 8.290 nan 0.000 0.539 80 L N 0.225 121.437 121.223 -0.018 0.000 2.217 80 L HA 0.045 4.385 4.340 -0.000 0.000 0.211 80 L C 2.701 179.589 176.870 0.029 0.000 1.107 80 L CA 1.652 56.515 54.840 0.039 0.000 0.783 80 L CB -0.099 41.973 42.059 0.022 0.000 0.919 80 L HN 0.323 nan 8.230 nan 0.000 0.442 81 E N 0.107 120.304 120.200 -0.006 0.000 2.158 81 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 81 E C 1.981 178.591 176.600 0.017 0.000 0.982 81 E CA 1.232 57.631 56.400 -0.002 0.000 0.823 81 E CB 0.079 29.766 29.700 -0.023 0.000 0.766 81 E HN 0.422 nan 8.360 nan 0.000 0.468 82 A N 0.506 123.338 122.820 0.021 0.000 1.897 82 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 82 A C 2.090 179.769 177.584 0.158 0.000 1.181 82 A CA 1.213 53.301 52.037 0.086 0.000 0.620 82 A CB -0.730 18.322 19.000 0.087 0.000 0.821 82 A HN 0.377 nan 8.150 nan 0.000 0.443 83 L N 0.162 121.509 121.223 0.207 0.000 2.013 83 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 83 L C 2.257 179.174 176.870 0.080 0.000 1.073 83 L CA 2.680 57.613 54.840 0.155 0.000 0.753 83 L CB -0.656 41.493 42.059 0.150 0.000 0.890 83 L HN 0.487 nan 8.230 nan 0.000 0.432 84 K N -1.587 118.850 120.400 0.061 0.000 1.984 84 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 84 K C 2.098 178.716 176.600 0.030 0.000 1.046 84 K CA 1.335 57.643 56.287 0.036 0.000 0.934 84 K CB -0.097 32.419 32.500 0.026 0.000 0.717 84 K HN 0.321 nan 8.250 nan 0.000 0.438 85 Q N -0.402 119.417 119.800 0.031 0.000 2.119 85 Q HA -0.077 4.262 4.340 -0.000 0.000 0.201 85 Q C 1.722 177.738 176.000 0.026 0.000 0.972 85 Q CA 1.759 57.576 55.803 0.023 0.000 0.847 85 Q CB 0.135 28.884 28.738 0.018 0.000 0.903 85 Q HN 0.402 nan 8.270 nan 0.000 0.433 86 T N -0.048 114.530 114.554 0.040 0.000 3.138 86 T HA 0.219 4.569 4.350 -0.000 0.000 0.245 86 T C 1.986 176.705 174.700 0.032 0.000 0.982 86 T CA -0.282 61.840 62.100 0.035 0.000 1.134 86 T CB 0.021 68.918 68.868 0.047 0.000 1.032 86 T HN 0.001 nan 8.240 nan 0.000 0.442 87 L N 1.245 122.497 121.223 0.048 0.000 2.027 87 L HA -0.079 4.260 4.340 -0.000 0.000 0.206 87 L C 2.778 179.654 176.870 0.011 0.000 1.074 87 L CA 1.023 55.877 54.840 0.025 0.000 0.745 87 L CB -0.583 41.490 42.059 0.024 0.000 0.898 87 L HN 0.258 nan 8.230 nan 0.000 0.433 88 S N -0.458 115.252 115.700 0.017 0.000 2.377 88 S HA -0.300 4.170 4.470 -0.000 0.000 0.224 88 S C 2.171 176.774 174.600 0.005 0.000 1.042 88 S CA 2.042 60.248 58.200 0.010 0.000 1.086 88 S CB -0.486 62.722 63.200 0.014 0.000 0.995 88 S HN 0.458 nan 8.310 nan 0.000 0.428 89 S N 0.645 116.348 115.700 0.005 0.000 2.374 89 S HA -0.229 4.240 4.470 -0.000 0.000 0.227 89 S C 2.031 176.628 174.600 -0.004 0.000 1.037 89 S CA 1.779 59.979 58.200 -0.000 0.000 1.024 89 S CB -0.461 62.739 63.200 -0.000 0.000 0.861 89 S HN 0.515 nan 8.310 nan 0.000 0.456 90 Q N -0.075 119.723 119.800 -0.004 0.000 2.014 90 Q HA -0.151 4.189 4.340 -0.000 0.000 0.207 90 Q C 2.212 178.206 176.000 -0.011 0.000 0.993 90 Q CA 1.879 57.675 55.803 -0.011 0.000 0.850 90 Q CB -0.145 28.586 28.738 -0.012 0.000 0.916 90 Q HN 0.525 nan 8.270 nan 0.000 0.417 91 E N -0.444 119.752 120.200 -0.007 0.000 2.152 91 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 91 E C 2.104 178.704 176.600 0.000 0.000 0.983 91 E CA 0.620 57.017 56.400 -0.004 0.000 0.818 91 E CB -0.128 29.571 29.700 -0.002 0.000 0.758 91 E HN 0.195 nan 8.360 nan 0.000 0.467 92 V N 1.283 121.197 119.914 -0.000 0.000 2.307 92 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 92 V C 2.340 178.434 176.094 0.000 0.000 1.045 92 V CA 2.102 64.402 62.300 0.001 0.000 1.024 92 V CB -0.813 31.010 31.823 -0.001 0.000 0.651 92 V HN 0.268 nan 8.190 nan 0.000 0.449 93 T N 0.360 114.912 114.554 -0.003 0.000 2.720 93 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 93 T C 2.028 176.730 174.700 0.004 0.000 1.037 93 T CA 1.737 63.836 62.100 -0.003 0.000 1.144 93 T CB -0.431 68.432 68.868 -0.008 0.000 0.864 93 T HN 0.572 nan 8.240 nan 0.000 0.444 94 A N 1.374 124.194 122.820 -0.000 0.000 1.845 94 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 94 A C 2.584 180.177 177.584 0.014 0.000 1.195 94 A CA 2.204 54.243 52.037 0.003 0.000 0.616 94 A CB -1.410 17.586 19.000 -0.007 0.000 0.832 94 A HN 0.466 nan 8.150 nan 0.000 0.443 95 T N 0.549 115.110 114.554 0.012 0.000 2.653 95 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 95 T C 2.163 176.879 174.700 0.027 0.000 1.035 95 T CA 2.085 64.195 62.100 0.017 0.000 1.154 95 T CB -0.553 68.323 68.868 0.014 0.000 0.862 95 T HN 0.629 nan 8.240 nan 0.000 0.441 96 A N 1.676 124.511 122.820 0.025 0.000 1.873 96 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 96 A C 2.671 180.295 177.584 0.067 0.000 1.186 96 A CA 2.266 54.324 52.037 0.036 0.000 0.616 96 A CB -1.312 17.692 19.000 0.008 0.000 0.823 96 A HN 0.647 nan 8.150 nan 0.000 0.442 97 T N -1.469 113.118 114.554 0.056 0.000 2.708 97 T HA -0.018 4.331 4.350 -0.000 0.000 0.266 97 T C 2.016 176.773 174.700 0.095 0.000 1.037 97 T CA 1.850 64.002 62.100 0.088 0.000 1.146 97 T CB -0.791 68.122 68.868 0.074 0.000 0.865 97 T HN 0.578 nan 8.240 nan 0.000 0.435 98 A N 1.750 124.607 122.820 0.062 0.000 1.877 98 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 98 A C 2.732 180.324 177.584 0.014 0.000 1.186 98 A CA 2.080 54.140 52.037 0.037 0.000 0.620 98 A CB -1.188 17.831 19.000 0.032 0.000 0.822 98 A HN 0.529 nan 8.150 nan 0.000 0.443 99 S N -1.818 113.902 115.700 0.034 0.000 2.382 99 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 99 S C 1.834 176.446 174.600 0.020 0.000 1.027 99 S CA 1.446 59.660 58.200 0.022 0.000 0.991 99 S CB -0.517 62.706 63.200 0.038 0.000 0.823 99 S HN 0.675 nan 8.310 nan 0.000 0.469 100 Y N 1.871 122.140 120.300 -0.052 0.000 2.163 100 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 100 Y C 2.071 177.908 175.900 -0.105 0.000 1.136 100 Y CA 1.090 59.153 58.100 -0.062 0.000 1.147 100 Y CB -0.561 37.870 38.460 -0.048 0.000 0.987 100 Y HN 0.183 nan 8.280 nan 0.000 0.509 101 L N 1.075 122.166 121.223 -0.219 0.000 2.083 101 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 101 L C 2.464 179.107 176.870 -0.378 0.000 1.083 101 L CA 2.077 56.676 54.840 -0.401 0.000 0.752 101 L CB -0.893 40.937 42.059 -0.382 0.000 0.899 101 L HN 0.246 nan 8.230 nan 0.000 0.433 102 K N -0.910 119.352 120.400 -0.230 0.000 2.057 102 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 102 K C 1.987 178.479 176.600 -0.179 0.000 1.049 102 K CA 1.390 57.573 56.287 -0.173 0.000 0.931 102 K CB -0.587 31.858 32.500 -0.093 0.000 0.714 102 K HN 0.473 nan 8.250 nan 0.000 0.440 103 G N 1.432 110.110 108.800 -0.203 0.000 2.459 103 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 103 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 103 G C 1.438 176.205 174.900 -0.221 0.000 1.183 103 G CA 0.442 45.426 45.100 -0.193 0.000 0.776 103 G HN 0.186 nan 8.290 nan 0.000 0.552 104 R N 0.478 120.770 120.500 -0.346 0.000 2.094 104 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 104 R C 2.629 178.848 176.300 -0.135 0.000 1.137 104 R CA 1.165 57.100 56.100 -0.275 0.000 0.943 104 R CB -1.221 28.852 30.300 -0.379 0.000 0.850 104 R HN 0.479 nan 8.270 nan 0.000 0.433 105 I N 1.146 121.616 120.570 -0.166 0.000 2.118 105 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 105 I C 1.724 177.832 176.117 -0.015 0.000 1.070 105 I CA 1.692 62.959 61.300 -0.054 0.000 1.327 105 I CB -0.489 37.434 38.000 -0.128 0.000 1.034 105 I HN 0.076 nan 8.210 nan 0.000 0.405 106 D N 0.219 120.578 120.400 -0.067 0.000 2.178 106 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 106 D C 2.032 178.304 176.300 -0.046 0.000 0.980 106 D CA 0.974 54.936 54.000 -0.063 0.000 0.842 106 D CB -0.137 40.620 40.800 -0.071 0.000 0.948 106 D HN 0.278 nan 8.370 nan 0.000 0.472 107 E N -0.521 119.663 120.200 -0.027 0.000 2.047 107 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 107 E C 1.903 178.537 176.600 0.056 0.000 0.987 107 E CA 0.781 57.181 56.400 -0.001 0.000 0.799 107 E CB -0.424 29.272 29.700 -0.006 0.000 0.752 107 E HN 0.301 nan 8.360 nan 0.000 0.449 108 Y N 0.913 121.180 120.300 -0.055 0.000 2.128 108 Y HA -0.166 4.383 4.550 -0.000 0.000 0.284 108 Y C 1.895 177.761 175.900 -0.056 0.000 1.154 108 Y CA 1.777 59.855 58.100 -0.037 0.000 1.149 108 Y CB -0.505 37.946 38.460 -0.015 0.000 0.976 108 Y HN 0.075 nan 8.280 nan 0.000 0.505 109 L N 0.044 121.154 121.223 -0.189 0.000 2.131 109 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 109 L C 2.074 178.773 176.870 -0.285 0.000 1.092 109 L CA 1.744 56.380 54.840 -0.340 0.000 0.759 109 L CB -0.613 41.317 42.059 -0.216 0.000 0.903 109 L HN 0.251 nan 8.230 nan 0.000 0.435 110 N N -0.068 118.529 118.700 -0.172 0.000 2.446 110 N HA -0.127 4.613 4.740 -0.000 0.000 0.179 110 N C 1.572 177.010 175.510 -0.121 0.000 1.054 110 N CA 0.370 53.336 53.050 -0.140 0.000 0.905 110 N CB 0.145 38.578 38.487 -0.090 0.000 0.973 110 N HN 0.084 nan 8.380 nan 0.000 0.448 111 L N 0.533 121.692 121.223 -0.108 0.000 2.005 111 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 111 L C 1.841 178.650 176.870 -0.102 0.000 1.072 111 L CA 1.450 56.253 54.840 -0.062 0.000 0.744 111 L CB -0.778 41.294 42.059 0.020 0.000 0.895 111 L HN 0.207 nan 8.230 nan 0.000 0.433 112 L N -1.116 119.982 121.223 -0.208 0.000 2.012 112 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 112 L C 2.558 179.318 176.870 -0.183 0.000 1.073 112 L CA 1.421 56.139 54.840 -0.202 0.000 0.748 112 L CB -0.842 40.999 42.059 -0.364 0.000 0.891 112 L HN 0.349 nan 8.230 nan 0.000 0.431 113 L N -0.355 120.719 121.223 -0.247 0.000 2.127 113 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 113 L C 2.420 179.209 176.870 -0.135 0.000 1.089 113 L CA 1.787 56.489 54.840 -0.230 0.000 0.757 113 L CB -0.325 41.587 42.059 -0.246 0.000 0.899 113 L HN 0.269 nan 8.230 nan 0.000 0.434 114 Q N -1.529 118.210 119.800 -0.102 0.000 2.339 114 Q HA 0.066 4.405 4.340 -0.000 0.000 0.205 114 Q C 0.213 176.190 176.000 -0.039 0.000 0.925 114 Q CA 0.749 56.514 55.803 -0.063 0.000 0.898 114 Q CB 0.279 28.986 28.738 -0.051 0.000 1.013 114 Q HN 0.399 nan 8.270 nan 0.000 0.504 115 T N 3.470 118.006 114.554 -0.031 0.000 3.474 115 T HA 0.146 4.495 4.350 -0.000 0.000 0.270 115 T C -0.276 174.422 174.700 -0.005 0.000 1.079 115 T CA 0.037 62.133 62.100 -0.006 0.000 1.110 115 T CB -0.498 68.380 68.868 0.018 0.000 1.087 115 T HN 0.175 nan 8.240 nan 0.000 0.784 116 K N 0.836 121.230 120.400 -0.010 0.000 2.443 116 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 116 K C -0.067 176.531 176.600 -0.003 0.000 0.972 116 K CA -1.002 55.282 56.287 -0.006 0.000 0.833 116 K CB 2.371 34.863 32.500 -0.014 0.000 1.317 116 K HN 0.017 nan 8.250 nan 0.000 0.441 117 E N 0.396 120.596 120.200 0.001 0.000 2.207 117 E HA 0.034 4.384 4.350 -0.000 0.000 0.197 117 E C 0.150 176.751 176.600 0.001 0.000 0.914 117 E CA 0.434 56.835 56.400 0.001 0.000 0.914 117 E CB 0.880 30.582 29.700 0.003 0.000 0.893 117 E HN 0.750 nan 8.360 nan 0.000 0.479 118 S N -1.320 114.382 115.700 0.003 0.000 2.745 118 S HA 0.483 4.953 4.470 -0.000 0.000 0.306 118 S C 0.868 175.471 174.600 0.006 0.000 1.137 118 S CA -0.397 57.805 58.200 0.004 0.000 0.900 118 S CB 1.376 64.579 63.200 0.006 0.000 1.176 118 S HN 0.097 nan 8.310 nan 0.000 0.520 119 G N -0.327 108.478 108.800 0.008 0.000 2.990 119 G HA2 0.290 4.250 3.960 -0.000 0.000 0.206 119 G HA3 0.290 4.250 3.960 -0.000 0.000 0.206 119 G C 0.665 175.576 174.900 0.019 0.000 1.169 119 G CA 0.729 45.836 45.100 0.012 0.000 0.819 119 G HN 1.081 nan 8.290 nan 0.000 0.517 120 T N -4.596 109.969 114.554 0.019 0.000 3.147 120 T HA 0.354 4.704 4.350 -0.000 0.000 0.275 120 T C 0.453 175.166 174.700 0.022 0.000 0.879 120 T CA 0.198 62.312 62.100 0.023 0.000 0.863 120 T CB 0.775 69.654 68.868 0.018 0.000 1.236 120 T HN 0.102 nan 8.240 nan 0.000 0.582 121 S N 0.123 115.833 115.700 0.016 0.000 2.605 121 S HA 0.804 5.274 4.470 -0.000 0.000 0.308 121 S C -0.182 174.426 174.600 0.013 0.000 1.113 121 S CA 0.153 58.361 58.200 0.013 0.000 1.049 121 S CB 1.051 64.254 63.200 0.006 0.000 1.001 121 S HN 0.946 nan 8.310 nan 0.000 0.480 122 G N 1.753 110.563 108.800 0.017 0.000 2.428 122 G HA2 0.307 4.267 3.960 -0.000 0.000 0.304 122 G HA3 0.307 4.267 3.960 -0.000 0.000 0.304 122 G C 0.188 175.107 174.900 0.032 0.000 1.303 122 G CA -0.085 45.026 45.100 0.018 0.000 0.825 122 G HN 0.665 nan 8.290 nan 0.000 0.484 123 c N -0.012 118.615 118.600 0.046 0.000 2.512 123 c HA 0.449 5.019 4.570 -0.000 0.000 0.276 123 c C 1.087 175.278 174.090 0.168 0.000 1.368 123 c CA 0.447 56.847 56.329 0.118 0.000 1.755 123 c CB -0.812 41.774 42.510 0.127 0.000 2.008 123 c HN 0.455 nan 8.230 nan 0.000 0.511 124 M N 1.582 121.208 119.600 0.044 0.000 2.072 124 M HA 0.430 4.909 4.480 -0.000 0.000 0.331 124 M C -0.867 175.516 176.300 0.139 0.000 1.004 124 M CA 0.197 55.492 55.300 -0.009 0.000 0.952 124 M CB 1.039 33.410 32.600 -0.382 0.000 1.511 124 M HN 0.130 nan 8.290 nan 0.000 0.422 125 M N 1.814 121.639 119.600 0.375 0.000 2.644 125 M HA 0.380 4.859 4.480 -0.000 0.000 0.316 125 M C -0.215 176.355 176.300 0.451 0.000 1.200 125 M CA -0.848 54.644 55.300 0.320 0.000 0.944 125 M CB 1.350 34.084 32.600 0.223 0.000 1.691 125 M HN 0.554 nan 8.290 nan 0.000 0.471 126 D N 0.172 120.739 120.400 0.278 0.000 2.380 126 D HA 0.170 4.810 4.640 -0.000 0.000 0.254 126 D C 0.821 177.180 176.300 0.097 0.000 1.288 126 D CA -0.205 53.921 54.000 0.210 0.000 1.008 126 D CB -0.218 40.664 40.800 0.137 0.000 1.099 126 D HN 0.589 nan 8.370 nan 0.000 0.537 127 T N -0.527 114.037 114.554 0.017 0.000 2.674 127 T HA -0.152 4.197 4.350 -0.000 0.000 0.265 127 T C 1.891 176.605 174.700 0.024 0.000 1.039 127 T CA 2.005 64.096 62.100 -0.016 0.000 1.150 127 T CB -0.689 68.159 68.868 -0.034 0.000 0.864 127 T HN 0.510 nan 8.240 nan 0.000 0.427 128 S N 0.971 116.691 115.700 0.032 0.000 2.465 128 S HA 0.095 4.564 4.470 -0.000 0.000 0.241 128 S C 1.965 176.594 174.600 0.049 0.000 1.000 128 S CA 0.684 58.905 58.200 0.036 0.000 0.964 128 S CB -0.974 62.246 63.200 0.034 0.000 0.763 128 S HN 0.872 nan 8.310 nan 0.000 0.512 129 G N 1.350 110.192 108.800 0.070 0.000 2.225 129 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 129 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 129 G C 0.702 175.639 174.900 0.062 0.000 1.024 129 G CA 1.032 46.180 45.100 0.080 0.000 0.784 129 G HN 0.777 nan 8.290 nan 0.000 0.507 130 T N -3.748 110.841 114.554 0.058 0.000 3.039 130 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 130 T C 0.828 175.558 174.700 0.049 0.000 1.052 130 T CA 1.072 63.199 62.100 0.046 0.000 1.125 130 T CB 0.450 69.341 68.868 0.037 0.000 0.908 130 T HN 0.331 nan 8.240 nan 0.000 0.473 131 N N 1.453 120.192 118.700 0.064 0.000 2.380 131 N HA 0.504 5.243 4.740 -0.000 0.000 0.290 131 N C -0.935 174.622 175.510 0.078 0.000 1.236 131 N CA -0.609 52.477 53.050 0.059 0.000 0.780 131 N CB 1.682 40.202 38.487 0.054 0.000 1.438 131 N HN 0.367 nan 8.380 nan 0.000 0.491 132 T N -1.965 112.622 114.554 0.056 0.000 2.869 132 T HA 0.485 4.834 4.350 -0.000 0.000 0.295 132 T C 0.644 175.372 174.700 0.047 0.000 0.987 132 T CA -0.812 61.318 62.100 0.050 0.000 1.109 132 T CB 0.114 68.993 68.868 0.017 0.000 0.932 132 T HN 0.335 nan 8.240 nan 0.000 0.518 133 V N 1.223 121.165 119.914 0.047 0.000 3.214 133 V HA 0.835 4.954 4.120 -0.000 0.000 0.306 133 V C 0.078 176.149 176.094 -0.037 0.000 1.078 133 V CA -0.747 61.576 62.300 0.038 0.000 1.077 133 V CB 0.760 32.638 31.823 0.092 0.000 1.121 133 V HN 1.178 nan 8.190 nan 0.000 0.468 134 T N 0.599 115.137 114.554 -0.027 0.000 2.894 134 T HA 0.420 4.770 4.350 -0.000 0.000 0.309 134 T C -0.788 173.886 174.700 -0.043 0.000 1.208 134 T CA -0.827 61.244 62.100 -0.048 0.000 1.016 134 T CB 1.624 70.477 68.868 -0.025 0.000 1.192 134 T HN 0.881 nan 8.240 nan 0.000 0.491 135 K N 1.551 121.916 120.400 -0.058 0.000 2.292 135 K HA 0.605 4.925 4.320 -0.000 0.000 0.290 135 K C -0.640 175.944 176.600 -0.026 0.000 1.083 135 K CA -0.344 55.913 56.287 -0.050 0.000 0.918 135 K CB -0.037 32.423 32.500 -0.067 0.000 1.089 135 K HN 0.773 nan 8.250 nan 0.000 0.473 136 A N 3.962 126.775 122.820 -0.011 0.000 2.330 136 A HA 0.712 5.032 4.320 -0.000 0.000 0.313 136 A C 0.386 177.969 177.584 -0.001 0.000 1.124 136 A CA 0.047 52.082 52.037 -0.004 0.000 0.774 136 A CB 1.109 20.111 19.000 0.004 0.000 1.198 136 A HN 0.951 nan 8.150 nan 0.000 0.465 137 G N 1.872 110.670 108.800 -0.003 0.000 2.550 137 G HA2 0.066 4.026 3.960 -0.000 0.000 0.277 137 G HA3 0.066 4.026 3.960 -0.000 0.000 0.277 137 G C 0.904 175.802 174.900 -0.004 0.000 1.190 137 G CA 0.327 45.426 45.100 -0.001 0.000 0.971 137 G HN 2.075 nan 8.290 nan 0.000 0.559 138 G N 0.515 109.315 108.800 0.001 0.000 3.702 138 G HA2 0.601 4.561 3.960 -0.000 0.000 0.288 138 G HA3 0.601 4.561 3.960 -0.000 0.000 0.288 138 G C 0.480 175.382 174.900 0.003 0.000 1.193 138 G CA 1.604 46.703 45.100 -0.002 0.000 0.952 138 G HN 1.792 nan 8.290 nan 0.000 0.544 139 T N -1.881 112.677 114.554 0.006 0.000 2.893 139 T HA 0.624 4.973 4.350 -0.000 0.000 0.293 139 T C -0.499 174.209 174.700 0.014 0.000 1.027 139 T CA -0.764 61.349 62.100 0.023 0.000 0.988 139 T CB 1.944 70.833 68.868 0.035 0.000 1.043 139 T HN -0.018 nan 8.240 nan 0.000 0.461 140 I N 2.962 123.548 120.570 0.026 0.000 2.313 140 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 140 I C 1.167 177.346 176.117 0.104 0.000 1.091 140 I CA -0.368 60.923 61.300 -0.015 0.000 1.216 140 I CB 0.321 38.218 38.000 -0.173 0.000 1.434 140 I HN 1.202 nan 8.210 nan 0.000 0.487 141 G N 4.321 113.170 108.800 0.082 0.000 2.392 141 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.290 141 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.290 141 G C 0.902 175.880 174.900 0.130 0.000 1.032 141 G CA 0.329 45.499 45.100 0.116 0.000 1.269 141 G HN 1.207 nan 8.290 nan 0.000 0.511 142 G N -1.527 107.325 108.800 0.086 0.000 2.900 142 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.223 142 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.223 142 G C 1.422 176.365 174.900 0.071 0.000 1.293 142 G CA 1.408 46.550 45.100 0.069 0.000 0.792 142 G HN 2.398 nan 8.290 nan 0.000 0.527 143 V N 2.768 122.747 119.914 0.108 0.000 2.508 143 V HA 0.617 4.737 4.120 -0.000 0.000 0.281 143 V C -2.038 174.114 176.094 0.096 0.000 1.041 143 V CA -1.379 60.979 62.300 0.096 0.000 1.016 143 V CB 1.088 32.977 31.823 0.109 0.000 0.984 143 V HN 0.217 nan 8.190 nan 0.000 0.478 144 P HA 0.233 nan 4.420 nan 0.000 0.265 144 P C -0.703 176.615 177.300 0.031 0.000 1.222 144 P CA 0.143 63.266 63.100 0.038 0.000 0.767 144 P CB 0.274 31.993 31.700 0.032 0.000 0.801 145 c N 5.593 124.206 118.600 0.022 0.000 3.277 145 c HA 0.174 4.744 4.570 -0.000 0.000 0.352 145 c C 1.332 175.411 174.090 -0.018 0.000 0.998 145 c CA -0.396 55.935 56.329 0.002 0.000 1.303 145 c CB -0.401 42.121 42.510 0.020 0.000 1.698 145 c HN 0.603 nan 8.230 nan 0.000 0.574 146 K N 2.200 122.589 120.400 -0.017 0.000 2.296 146 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 146 K C 1.109 177.688 176.600 -0.034 0.000 1.048 146 K CA 0.646 56.920 56.287 -0.021 0.000 0.966 146 K CB 0.010 32.502 32.500 -0.013 0.000 0.754 146 K HN 0.805 nan 8.250 nan 0.000 0.466 147 L N 1.060 122.257 121.223 -0.043 0.000 3.839 147 L HA -0.327 4.013 4.340 -0.000 0.000 0.416 147 L C -1.012 175.831 176.870 -0.044 0.000 1.195 147 L CA 0.614 55.422 54.840 -0.053 0.000 0.946 147 L CB -1.847 40.169 42.059 -0.071 0.000 1.891 147 L HN 0.388 nan 8.230 nan 0.000 0.963 148 Q N -1.493 118.286 119.800 -0.034 0.000 2.479 148 Q HA 0.609 4.948 4.340 -0.000 0.000 0.276 148 Q C -0.739 175.249 176.000 -0.020 0.000 0.989 148 Q CA -1.030 54.756 55.803 -0.028 0.000 0.864 148 Q CB 1.845 30.569 28.738 -0.023 0.000 1.444 148 Q HN 0.079 nan 8.270 nan 0.000 0.388 149 L N 1.624 122.837 121.223 -0.018 0.000 2.500 149 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 149 L C -0.714 176.153 176.870 -0.005 0.000 1.149 149 L CA 0.752 55.585 54.840 -0.011 0.000 0.897 149 L CB 0.475 42.529 42.059 -0.009 0.000 1.178 149 L HN 0.744 nan 8.230 nan 0.000 0.473 150 S N 6.794 122.493 115.700 -0.001 0.000 2.592 150 S HA 0.352 4.821 4.470 -0.000 0.000 0.271 150 S C -2.303 172.300 174.600 0.005 0.000 1.326 150 S CA -0.894 57.308 58.200 0.002 0.000 1.024 150 S CB 0.265 63.468 63.200 0.005 0.000 0.921 150 S HN 0.581 nan 8.310 nan 0.000 0.527 151 P HA 0.082 nan 4.420 nan 0.000 0.262 151 P C -0.757 176.550 177.300 0.012 0.000 1.182 151 P CA 0.199 63.303 63.100 0.008 0.000 0.761 151 P CB 0.017 31.721 31.700 0.007 0.000 0.795 152 I N 3.835 124.413 120.570 0.013 0.000 2.363 152 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 152 I C 0.956 177.086 176.117 0.021 0.000 1.075 152 I CA 0.335 61.646 61.300 0.018 0.000 1.333 152 I CB 0.131 38.141 38.000 0.017 0.000 1.415 152 I HN 0.164 nan 8.210 nan 0.000 0.502 153 Q N 7.377 127.194 119.800 0.029 0.000 2.423 153 Q HA 0.498 4.838 4.340 -0.000 0.000 0.278 153 Q C -2.493 173.543 176.000 0.060 0.000 1.097 153 Q CA -2.119 53.706 55.803 0.036 0.000 0.809 153 Q CB 2.496 31.251 28.738 0.030 0.000 1.391 153 Q HN 0.213 nan 8.270 nan 0.000 0.428 154 P HA -0.010 nan 4.420 nan 0.000 0.266 154 P C -0.992 176.429 177.300 0.201 0.000 1.186 154 P CA 0.449 63.653 63.100 0.173 0.000 0.767 154 P CB 0.288 32.086 31.700 0.163 0.000 0.820 155 K N 0.147 120.679 120.400 0.220 0.000 2.610 155 K HA 0.545 4.865 4.320 -0.000 0.000 0.267 155 K C -1.408 174.960 176.600 -0.386 0.000 0.943 155 K CA -1.226 55.064 56.287 0.005 0.000 0.862 155 K CB 1.034 33.515 32.500 -0.031 0.000 1.376 155 K HN 0.051 nan 8.250 nan 0.000 0.412 156 R N 1.649 121.701 120.500 -0.746 0.000 2.265 156 R HA 0.548 4.888 4.340 -0.000 0.000 0.314 156 R C -2.453 173.636 176.300 -0.353 0.000 1.053 156 R CA -1.680 53.929 56.100 -0.819 0.000 0.931 156 R CB -0.133 29.601 30.300 -0.944 0.000 1.024 156 R HN 0.546 nan 8.270 nan 0.000 0.457 157 P HA 0.399 nan 4.420 nan 0.000 0.307 157 P C -1.313 175.915 177.300 -0.120 0.000 1.450 157 P CA -0.961 62.054 63.100 -0.142 0.000 1.026 157 P CB 2.151 33.792 31.700 -0.098 0.000 1.040 158 A N 3.029 125.786 122.820 -0.106 0.000 2.404 158 A HA 0.586 4.905 4.320 -0.000 0.000 0.273 158 A C 0.597 178.121 177.584 -0.101 0.000 1.144 158 A CA -0.395 51.581 52.037 -0.100 0.000 0.806 158 A CB -0.182 18.761 19.000 -0.096 0.000 1.080 158 A HN 0.619 nan 8.150 nan 0.000 0.509 159 A N 2.685 125.450 122.820 -0.092 0.000 2.450 159 A HA 0.500 4.820 4.320 -0.000 0.000 0.255 159 A C 1.226 178.731 177.584 -0.132 0.000 1.096 159 A CA 0.485 52.468 52.037 -0.090 0.000 0.778 159 A CB -0.031 18.928 19.000 -0.067 0.000 1.031 159 A HN 1.586 nan 8.150 nan 0.000 0.494 160 T N -0.691 113.738 114.554 -0.208 0.000 3.177 160 T HA 0.076 4.426 4.350 -0.000 0.000 0.262 160 T C 1.085 175.603 174.700 -0.303 0.000 0.959 160 T CA 0.592 62.496 62.100 -0.327 0.000 0.996 160 T CB -0.339 68.201 68.868 -0.546 0.000 1.185 160 T HN 0.419 nan 8.240 nan 0.000 0.486 161 Y N 1.258 121.559 120.300 0.001 0.000 2.490 161 Y HA 0.588 5.138 4.550 -0.000 0.000 0.285 161 Y C 0.899 176.804 175.900 0.009 0.000 1.117 161 Y CA -0.671 57.442 58.100 0.022 0.000 1.262 161 Y CB 0.348 38.834 38.460 0.042 0.000 1.043 161 Y HN 0.236 nan 8.280 nan 0.000 0.553 162 L N 0.212 121.472 121.223 0.061 0.000 2.376 162 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 162 L C -0.017 176.813 176.870 -0.066 0.000 0.987 162 L CA -0.379 54.393 54.840 -0.114 0.000 0.828 162 L CB 1.397 43.347 42.059 -0.182 0.000 1.249 162 L HN 0.186 nan 8.230 nan 0.000 0.409 163 G N 2.433 111.213 108.800 -0.033 0.000 2.947 163 G HA2 0.161 4.121 3.960 -0.000 0.000 0.293 163 G HA3 0.161 4.121 3.960 -0.000 0.000 0.293 163 G C -0.073 174.890 174.900 0.105 0.000 1.243 163 G CA -0.298 44.808 45.100 0.011 0.000 0.802 163 G HN 0.620 nan 8.290 nan 0.000 0.560 164 K N -0.765 119.687 120.400 0.087 0.000 2.211 164 K HA 0.029 4.348 4.320 -0.000 0.000 0.204 164 K C 1.860 178.680 176.600 0.365 0.000 1.047 164 K CA 1.944 58.308 56.287 0.128 0.000 0.935 164 K CB -0.206 32.332 32.500 0.063 0.000 0.728 164 K HN 0.377 nan 8.250 nan 0.000 0.452 165 A N -0.003 123.000 122.820 0.304 0.000 2.288 165 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 165 A C 0.634 178.241 177.584 0.039 0.000 1.199 165 A CA 0.577 52.773 52.037 0.264 0.000 0.891 165 A CB 0.537 19.605 19.000 0.112 0.000 0.923 165 A HN 0.509 nan 8.150 nan 0.000 0.500 166 G N -1.598 107.198 108.800 -0.006 0.000 2.325 166 G HA2 0.194 4.154 3.960 -0.000 0.000 0.285 166 G HA3 0.194 4.154 3.960 -0.000 0.000 0.285 166 G C -1.185 173.641 174.900 -0.124 0.000 1.303 166 G CA -0.788 44.152 45.100 -0.267 0.000 0.970 166 G HN 0.245 nan 8.290 nan 0.000 0.490 167 Y N 1.511 121.806 120.300 -0.008 0.000 2.616 167 Y HA 0.327 4.877 4.550 -0.000 0.000 0.350 167 Y C 2.104 178.010 175.900 0.008 0.000 1.119 167 Y CA -0.105 58.023 58.100 0.048 0.000 1.467 167 Y CB 0.687 39.182 38.460 0.059 0.000 1.287 167 Y HN 0.367 nan 8.280 nan 0.000 0.504 168 V N 2.023 122.011 119.914 0.123 0.000 2.313 168 V HA -0.368 3.752 4.120 -0.000 0.000 0.253 168 V C 2.146 178.297 176.094 0.094 0.000 1.070 168 V CA 2.423 64.778 62.300 0.092 0.000 1.057 168 V CB -0.862 31.014 31.823 0.088 0.000 0.653 168 V HN 0.997 nan 8.190 nan 0.000 0.450 169 G N -0.978 107.894 108.800 0.121 0.000 2.985 169 G HA2 0.170 4.129 3.960 -0.000 0.000 0.209 169 G HA3 0.170 4.129 3.960 -0.000 0.000 0.209 169 G C 0.647 175.573 174.900 0.043 0.000 1.165 169 G CA -0.206 44.943 45.100 0.082 0.000 0.776 169 G HN 0.489 nan 8.290 nan 0.000 0.541 170 L N 3.149 124.384 121.223 0.020 0.000 2.494 170 L HA 0.259 4.598 4.340 -0.000 0.000 0.251 170 L C 0.489 177.362 176.870 0.006 0.000 1.119 170 L CA -0.548 54.273 54.840 -0.033 0.000 1.026 170 L CB 0.134 42.035 42.059 -0.263 0.000 1.370 170 L HN 0.067 nan 8.230 nan 0.000 0.426 171 T N -1.395 113.190 114.554 0.050 0.000 2.849 171 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 171 T C 0.435 175.162 174.700 0.046 0.000 1.004 171 T CA -0.892 61.232 62.100 0.039 0.000 1.021 171 T CB 0.995 69.889 68.868 0.043 0.000 1.013 171 T HN 0.589 nan 8.240 nan 0.000 0.527 172 R N 0.718 121.225 120.500 0.012 0.000 2.537 172 R HA 0.340 4.679 4.340 -0.000 0.000 0.280 172 R C -0.233 176.063 176.300 -0.006 0.000 1.058 172 R CA -0.687 55.413 56.100 0.001 0.000 1.057 172 R CB 0.241 30.530 30.300 -0.018 0.000 0.973 172 R HN 0.531 nan 8.270 nan 0.000 0.438 173 Q N 2.872 122.661 119.800 -0.017 0.000 2.290 173 Q HA 0.351 4.690 4.340 -0.000 0.000 0.259 173 Q C -0.051 175.878 176.000 -0.117 0.000 0.941 173 Q CA 0.124 55.860 55.803 -0.113 0.000 0.912 173 Q CB 1.848 30.450 28.738 -0.226 0.000 1.244 173 Q HN 0.808 nan 8.270 nan 0.000 0.441 174 A N 3.646 126.392 122.820 -0.124 0.000 1.903 174 A HA 0.038 4.357 4.320 -0.000 0.000 0.213 174 A C 0.283 177.800 177.584 -0.112 0.000 1.185 174 A CA 1.178 53.158 52.037 -0.095 0.000 0.628 174 A CB 0.157 19.112 19.000 -0.075 0.000 0.830 174 A HN 0.688 nan 8.150 nan 0.000 0.446 175 D N -1.601 118.701 120.400 -0.164 0.000 2.443 175 D HA 0.595 5.235 4.640 -0.000 0.000 0.281 175 D C 0.691 176.857 176.300 -0.224 0.000 1.210 175 D CA 0.337 54.249 54.000 -0.146 0.000 0.875 175 D CB 0.716 41.455 40.800 -0.102 0.000 1.125 175 D HN 0.129 nan 8.370 nan 0.000 0.503 176 A N 1.994 124.674 122.820 -0.233 0.000 1.972 176 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 176 A C 2.184 179.820 177.584 0.087 0.000 1.169 176 A CA 1.570 53.462 52.037 -0.242 0.000 0.635 176 A CB -0.365 18.641 19.000 0.009 0.000 0.810 176 A HN 0.528 nan 8.150 nan 0.000 0.446 177 A N -0.390 122.479 122.820 0.082 0.000 2.024 177 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 177 A C 1.921 179.548 177.584 0.072 0.000 1.164 177 A CA 1.805 53.894 52.037 0.087 0.000 0.643 177 A CB -0.353 18.642 19.000 -0.008 0.000 0.806 177 A HN 0.598 nan 8.150 nan 0.000 0.451 178 N N -1.659 117.059 118.700 0.029 0.000 2.503 178 N HA 0.012 4.752 4.740 -0.000 0.000 0.210 178 N C 1.053 176.580 175.510 0.029 0.000 1.077 178 N CA 0.820 53.882 53.050 0.019 0.000 0.855 178 N CB -0.035 38.444 38.487 -0.015 0.000 1.323 178 N HN 0.607 nan 8.380 nan 0.000 0.452 179 N N -0.292 118.392 118.700 -0.027 0.000 2.395 179 N HA 0.096 4.836 4.740 -0.000 0.000 0.175 179 N C 0.831 176.453 175.510 0.188 0.000 1.029 179 N CA 0.637 53.681 53.050 -0.010 0.000 0.897 179 N CB 0.186 38.578 38.487 -0.157 0.000 0.991 179 N HN 0.009 nan 8.380 nan 0.000 0.441 180 F N 0.685 120.672 119.950 0.062 0.000 2.298 180 F HA 0.174 4.701 4.527 -0.000 0.000 0.282 180 F C 1.186 176.972 175.800 -0.023 0.000 1.045 180 F CA 0.065 58.092 58.000 0.044 0.000 1.280 180 F CB -0.786 38.169 39.000 -0.073 0.000 1.114 180 F HN -0.011 nan 8.300 nan 0.000 0.546 181 H N 1.187 120.361 119.070 0.173 0.000 2.610 181 H HA 0.104 4.660 4.556 -0.000 0.000 0.336 181 H C -0.433 174.883 175.328 -0.019 0.000 1.087 181 H CA -0.485 55.541 56.048 -0.036 0.000 1.405 181 H CB 0.902 30.598 29.762 -0.110 0.000 1.460 181 H HN 0.059 nan 8.280 nan 0.000 0.538 182 D N 0.818 121.269 120.400 0.085 0.000 2.369 182 D HA -0.109 4.531 4.640 -0.000 0.000 0.241 182 D C 1.332 177.646 176.300 0.024 0.000 1.271 182 D CA -0.146 53.885 54.000 0.052 0.000 0.942 182 D CB 0.757 41.577 40.800 0.033 0.000 1.129 182 D HN 0.633 nan 8.370 nan 0.000 0.476 183 N N 0.385 119.093 118.700 0.013 0.000 2.173 183 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 183 N C 0.479 175.978 175.510 -0.018 0.000 1.025 183 N CA 1.810 54.856 53.050 -0.006 0.000 0.852 183 N CB -0.180 38.306 38.487 -0.001 0.000 0.998 183 N HN 0.551 nan 8.380 nan 0.000 0.427 184 D N -1.885 118.508 120.400 -0.011 0.000 2.486 184 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 184 D C -0.078 176.214 176.300 -0.014 0.000 1.146 184 D CA -0.240 53.750 54.000 -0.016 0.000 0.821 184 D CB -0.345 40.450 40.800 -0.009 0.000 1.201 184 D HN 0.373 nan 8.370 nan 0.000 0.525 185 A N 0.877 123.693 122.820 -0.007 0.000 2.488 185 A HA 0.304 4.624 4.320 -0.000 0.000 0.249 185 A C 0.134 177.706 177.584 -0.020 0.000 1.083 185 A CA -0.121 51.914 52.037 -0.004 0.000 0.768 185 A CB 0.032 19.040 19.000 0.012 0.000 1.017 185 A HN 0.209 nan 8.150 nan 0.000 0.496 186 E N 0.765 120.957 120.200 -0.014 0.000 2.259 186 E HA 0.410 4.760 4.350 -0.000 0.000 0.281 186 E C -0.791 175.799 176.600 -0.016 0.000 1.027 186 E CA -0.215 56.173 56.400 -0.020 0.000 0.838 186 E CB 1.402 31.096 29.700 -0.009 0.000 1.066 186 E HN 0.586 nan 8.360 nan 0.000 0.401 187 c N 3.870 122.454 118.600 -0.026 0.000 2.516 187 c HA 0.295 4.865 4.570 -0.000 0.000 0.338 187 c C 1.104 175.206 174.090 0.020 0.000 1.132 187 c CA -0.590 55.739 56.329 0.000 0.000 1.310 187 c CB 0.422 42.915 42.510 -0.028 0.000 1.898 187 c HN 0.916 nan 8.230 nan 0.000 0.452 188 R N 2.808 123.334 120.500 0.043 0.000 2.193 188 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 188 R C 1.444 177.796 176.300 0.086 0.000 1.055 188 R CA 0.921 57.051 56.100 0.050 0.000 0.995 188 R CB 0.055 30.379 30.300 0.039 0.000 0.893 188 R HN 0.732 nan 8.270 nan 0.000 0.459 189 L N 0.333 121.633 121.223 0.128 0.000 2.456 189 L HA -0.035 4.305 4.340 -0.000 0.000 0.224 189 L C 2.280 179.324 176.870 0.290 0.000 1.148 189 L CA 0.481 55.445 54.840 0.206 0.000 0.825 189 L CB -0.274 41.938 42.059 0.254 0.000 0.937 189 L HN 0.173 nan 8.230 nan 0.000 0.450 190 A N -0.855 122.092 122.820 0.211 0.000 2.119 190 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 190 A C 1.107 178.785 177.584 0.156 0.000 1.152 190 A CA 0.919 53.068 52.037 0.187 0.000 0.708 190 A CB -0.105 18.839 19.000 -0.094 0.000 0.805 190 A HN 0.452 nan 8.150 nan 0.000 0.460 191 S N -3.935 111.831 115.700 0.110 0.000 2.688 191 S HA 0.566 5.035 4.470 -0.000 0.000 0.275 191 S C 0.444 175.099 174.600 0.093 0.000 1.175 191 S CA 0.012 58.268 58.200 0.093 0.000 0.818 191 S CB 0.988 64.225 63.200 0.061 0.000 1.157 191 S HN 0.616 nan 8.310 nan 0.000 0.482 192 G N -0.592 108.263 108.800 0.091 0.000 3.393 192 G HA2 0.254 4.213 3.960 -0.000 0.000 0.255 192 G HA3 0.254 4.213 3.960 -0.000 0.000 0.255 192 G C 0.010 174.959 174.900 0.081 0.000 1.097 192 G CA -0.125 45.020 45.100 0.074 0.000 0.780 192 G HN 0.836 nan 8.290 nan 0.000 0.540 193 H N 1.160 120.233 119.070 0.006 0.000 2.511 193 H HA 0.193 4.749 4.556 -0.000 0.000 0.346 193 H C 1.788 177.116 175.328 -0.000 0.000 1.128 193 H CA -0.433 55.614 56.048 -0.001 0.000 1.342 193 H CB 1.036 30.792 29.762 -0.011 0.000 1.470 193 H HN 0.089 nan 8.280 nan 0.000 0.546 194 N N 2.116 120.447 118.700 -0.615 0.000 2.573 194 N HA -0.113 4.627 4.740 -0.000 0.000 0.187 194 N C 0.507 175.889 175.510 -0.212 0.000 1.107 194 N CA 1.081 53.926 53.050 -0.342 0.000 0.918 194 N CB -0.053 38.248 38.487 -0.311 0.000 0.966 194 N HN 0.520 nan 8.380 nan 0.000 0.448 195 T N 0.661 115.129 114.554 -0.145 0.000 2.901 195 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 195 T C 1.026 175.758 174.700 0.054 0.000 1.035 195 T CA 0.622 62.748 62.100 0.045 0.000 1.142 195 T CB 0.062 69.061 68.868 0.219 0.000 0.869 195 T HN 0.402 nan 8.240 nan 0.000 0.442 196 N N 0.499 119.249 118.700 0.084 0.000 2.167 196 N HA 0.249 4.989 4.740 -0.000 0.000 0.234 196 N C 0.388 175.921 175.510 0.038 0.000 1.312 196 N CA -0.050 53.025 53.050 0.041 0.000 0.861 196 N CB 1.987 40.487 38.487 0.021 0.000 1.217 196 N HN 0.349 nan 8.380 nan 0.000 0.504 197 G N 0.035 108.865 108.800 0.051 0.000 3.211 197 G HA2 0.485 4.445 3.960 -0.000 0.000 0.262 197 G HA3 0.485 4.445 3.960 -0.000 0.000 0.262 197 G C 0.603 175.522 174.900 0.032 0.000 1.352 197 G CA -0.557 44.574 45.100 0.053 0.000 1.004 197 G HN -0.004 nan 8.290 nan 0.000 0.559 198 L N 0.650 121.897 121.223 0.040 0.000 2.456 198 L HA 0.117 4.456 4.340 -0.000 0.000 0.224 198 L C 1.850 178.721 176.870 0.003 0.000 1.148 198 L CA 0.381 55.238 54.840 0.028 0.000 0.825 198 L CB -0.576 41.509 42.059 0.044 0.000 0.937 198 L HN 0.483 nan 8.230 nan 0.000 0.450 199 G N -0.575 108.211 108.800 -0.023 0.000 2.483 199 G HA2 0.110 4.070 3.960 -0.000 0.000 0.248 199 G HA3 0.110 4.070 3.960 -0.000 0.000 0.248 199 G C 0.481 175.346 174.900 -0.059 0.000 1.248 199 G CA -0.273 44.796 45.100 -0.052 0.000 0.838 199 G HN -0.114 nan 8.290 nan 0.000 0.566 200 K N 0.215 120.587 120.400 -0.047 0.000 2.218 200 K HA 0.005 4.325 4.320 -0.000 0.000 0.222 200 K C 2.706 179.274 176.600 -0.053 0.000 1.030 200 K CA 1.123 57.385 56.287 -0.041 0.000 0.946 200 K CB -0.519 31.967 32.500 -0.023 0.000 1.000 200 K HN 0.498 nan 8.250 nan 0.000 0.461 201 S N -0.365 115.308 115.700 -0.044 0.000 2.527 201 S HA 0.193 4.663 4.470 -0.000 0.000 0.222 201 S C 0.931 175.494 174.600 -0.062 0.000 0.985 201 S CA 0.205 58.378 58.200 -0.045 0.000 0.921 201 S CB 0.266 63.450 63.200 -0.028 0.000 0.772 201 S HN 0.433 nan 8.310 nan 0.000 0.529 202 G N 0.727 109.482 108.800 -0.074 0.000 2.687 202 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 202 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 202 G C -1.355 173.476 174.900 -0.116 0.000 1.420 202 G CA -1.074 43.972 45.100 -0.090 0.000 0.796 202 G HN 0.396 nan 8.290 nan 0.000 0.485 203 Q N -0.572 119.161 119.800 -0.113 0.000 2.492 203 Q HA 0.484 4.824 4.340 -0.000 0.000 0.238 203 Q C -0.120 175.867 176.000 -0.022 0.000 1.045 203 Q CA -0.345 55.417 55.803 -0.067 0.000 0.934 203 Q CB 0.870 29.625 28.738 0.030 0.000 1.276 203 Q HN 0.410 nan 8.270 nan 0.000 0.521 204 L N 0.650 121.874 121.223 0.001 0.000 2.482 204 L HA 0.086 4.426 4.340 -0.000 0.000 0.242 204 L C 1.349 178.226 176.870 0.013 0.000 1.210 204 L CA -0.478 54.367 54.840 0.007 0.000 0.819 204 L CB 0.446 42.514 42.059 0.016 0.000 1.203 204 L HN 0.846 nan 8.230 nan 0.000 0.495 205 S N -0.342 115.366 115.700 0.012 0.000 2.447 205 S HA 0.174 4.644 4.470 -0.000 0.000 0.233 205 S C 0.399 175.009 174.600 0.017 0.000 1.006 205 S CA 0.769 58.977 58.200 0.013 0.000 0.957 205 S CB -0.111 63.096 63.200 0.011 0.000 0.773 205 S HN 0.699 nan 8.310 nan 0.000 0.507 206 A N 0.125 122.957 122.820 0.020 0.000 2.438 206 A HA 0.741 5.060 4.320 -0.000 0.000 0.301 206 A C -1.286 176.312 177.584 0.024 0.000 1.101 206 A CA -0.416 51.633 52.037 0.021 0.000 0.621 206 A CB -0.130 18.881 19.000 0.017 0.000 1.350 206 A HN 0.433 nan 8.150 nan 0.000 0.496 207 A N -0.174 122.659 122.820 0.023 0.000 2.425 207 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 207 A C -0.063 177.533 177.584 0.021 0.000 1.084 207 A CA -0.028 52.023 52.037 0.024 0.000 0.781 207 A CB -0.158 18.854 19.000 0.019 0.000 1.019 207 A HN 1.560 nan 8.150 nan 0.000 0.490 208 V N 2.451 122.378 119.914 0.022 0.000 2.472 208 V HA 0.540 4.659 4.120 -0.000 0.000 0.290 208 V C 0.668 176.762 176.094 0.001 0.000 1.037 208 V CA -0.048 62.262 62.300 0.016 0.000 0.908 208 V CB 1.445 33.282 31.823 0.024 0.000 0.985 208 V HN 1.061 nan 8.190 nan 0.000 0.454 209 T N 3.062 117.611 114.554 -0.008 0.000 2.855 209 T HA 0.840 5.190 4.350 -0.000 0.000 0.281 209 T C -0.541 174.121 174.700 -0.065 0.000 1.007 209 T CA -0.719 61.364 62.100 -0.029 0.000 1.009 209 T CB 1.654 70.523 68.868 0.002 0.000 0.983 209 T HN 0.442 nan 8.240 nan 0.000 0.455 210 M N 1.257 120.767 119.600 -0.150 0.000 2.755 210 M HA 0.659 5.138 4.480 -0.000 0.000 0.298 210 M C 0.305 176.450 176.300 -0.258 0.000 1.251 210 M CA -1.118 54.006 55.300 -0.294 0.000 0.817 210 M CB 1.950 34.184 32.600 -0.610 0.000 1.760 210 M HN 1.090 nan 8.290 nan 0.000 0.473 211 A N 1.055 123.700 122.820 -0.293 0.000 2.362 211 A HA 0.060 4.380 4.320 -0.000 0.000 0.290 211 A C 0.763 178.502 177.584 0.258 0.000 1.441 211 A CA 0.794 52.841 52.037 0.017 0.000 0.743 211 A CB -2.136 16.962 19.000 0.163 0.000 1.125 211 A HN 2.258 nan 8.150 nan 0.000 0.378 212 A N -0.150 122.752 122.820 0.136 0.000 2.640 212 A HA 0.340 4.660 4.320 -0.000 0.000 0.300 212 A C 1.702 179.533 177.584 0.412 0.000 1.499 212 A CA 1.661 53.825 52.037 0.212 0.000 0.759 212 A CB -1.939 17.069 19.000 0.014 0.000 1.048 212 A HN 3.204 nan 8.150 nan 0.000 0.450 213 G N -3.114 105.833 108.800 0.244 0.000 2.176 213 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.252 213 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.252 213 G C 0.416 175.414 174.900 0.162 0.000 1.024 213 G CA 1.217 46.434 45.100 0.195 0.000 0.755 213 G HN 2.024 nan 8.290 nan 0.000 0.507 214 Y N -0.126 120.157 120.300 -0.028 0.000 2.163 214 Y HA 0.496 5.046 4.550 -0.000 0.000 0.288 214 Y C 1.585 177.394 175.900 -0.151 0.000 1.112 214 Y CA 1.185 59.135 58.100 -0.250 0.000 1.104 214 Y CB -0.115 38.195 38.460 -0.250 0.000 1.016 214 Y HN 0.494 nan 8.280 nan 0.000 0.497 215 V N 2.196 121.894 119.914 -0.360 0.000 2.472 215 V HA 0.406 4.525 4.120 -0.000 0.000 0.290 215 V C -0.699 175.290 176.094 -0.175 0.000 1.037 215 V CA -0.272 61.800 62.300 -0.380 0.000 0.908 215 V CB 1.275 32.974 31.823 -0.206 0.000 0.985 215 V HN 0.415 nan 8.190 nan 0.000 0.454 216 T N 5.990 120.475 114.554 -0.114 0.000 2.824 216 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 216 T C -0.601 174.100 174.700 0.002 0.000 0.995 216 T CA -0.359 61.715 62.100 -0.043 0.000 1.009 216 T CB 1.518 70.370 68.868 -0.027 0.000 0.955 216 T HN 0.497 nan 8.240 nan 0.000 0.452 217 V N 2.573 122.501 119.914 0.024 0.000 2.350 217 V HA 0.695 4.815 4.120 -0.000 0.000 0.285 217 V C 0.308 176.433 176.094 0.052 0.000 1.014 217 V CA -0.963 61.376 62.300 0.065 0.000 0.831 217 V CB 1.022 32.893 31.823 0.080 0.000 1.000 217 V HN 1.114 nan 8.190 nan 0.000 0.433 218 A N 3.830 126.681 122.820 0.051 0.000 2.279 218 A HA 0.543 4.862 4.320 -0.000 0.000 0.303 218 A C 1.105 178.721 177.584 0.053 0.000 1.108 218 A CA -0.505 51.556 52.037 0.040 0.000 0.830 218 A CB 0.462 19.478 19.000 0.026 0.000 1.106 218 A HN 0.888 nan 8.150 nan 0.000 0.493 219 N N 0.414 119.147 118.700 0.054 0.000 2.512 219 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 219 N C 0.348 175.931 175.510 0.121 0.000 1.073 219 N CA 0.881 53.979 53.050 0.079 0.000 0.911 219 N CB -0.640 37.883 38.487 0.061 0.000 0.964 219 N HN 0.416 nan 8.380 nan 0.000 0.447 220 S N 0.017 115.754 115.700 0.061 0.000 2.645 220 S HA 0.166 4.636 4.470 -0.000 0.000 0.266 220 S C 0.197 174.761 174.600 -0.059 0.000 1.258 220 S CA -0.818 57.384 58.200 0.003 0.000 0.990 220 S CB 0.751 63.937 63.200 -0.023 0.000 0.967 220 S HN 0.173 nan 8.310 nan 0.000 0.556 221 Q N 1.418 121.098 119.800 -0.199 0.000 2.844 221 Q HA 0.273 4.612 4.340 -0.000 0.000 0.235 221 Q C -0.522 175.392 176.000 -0.145 0.000 1.336 221 Q CA 0.068 55.736 55.803 -0.226 0.000 1.026 221 Q CB -0.288 28.248 28.738 -0.337 0.000 1.513 221 Q HN 0.609 nan 8.270 nan 0.000 0.577 222 T N -0.609 113.883 114.554 -0.104 0.000 2.812 222 T HA 0.671 5.021 4.350 -0.000 0.000 0.294 222 T C -0.597 174.042 174.700 -0.102 0.000 1.159 222 T CA -0.749 61.298 62.100 -0.089 0.000 1.008 222 T CB 1.589 70.429 68.868 -0.047 0.000 1.289 222 T HN 0.453 nan 8.240 nan 0.000 0.514 223 A N 0.885 123.659 122.820 -0.077 0.000 2.252 223 A HA 0.801 5.121 4.320 -0.000 0.000 0.305 223 A C 0.439 178.126 177.584 0.172 0.000 1.097 223 A CA -0.675 51.360 52.037 -0.002 0.000 0.849 223 A CB 0.121 19.140 19.000 0.031 0.000 1.142 223 A HN 1.049 nan 8.150 nan 0.000 0.499 224 V N -1.630 118.524 119.914 0.400 0.000 2.924 224 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 224 V C 0.282 176.465 176.094 0.148 0.000 1.073 224 V CA -0.108 62.330 62.300 0.229 0.000 1.098 224 V CB 0.726 32.657 31.823 0.180 0.000 1.000 224 V HN 0.734 nan 8.190 nan 0.000 0.484 225 T N 3.391 117.981 114.554 0.059 0.000 2.797 225 T HA 0.649 4.998 4.350 -0.000 0.000 0.279 225 T C -0.373 174.282 174.700 -0.074 0.000 0.991 225 T CA -0.233 61.875 62.100 0.012 0.000 0.979 225 T CB 1.271 70.133 68.868 -0.010 0.000 0.943 225 T HN 1.282 nan 8.240 nan 0.000 0.444 226 V N 2.114 121.975 119.914 -0.088 0.000 2.604 226 V HA 0.626 4.745 4.120 -0.000 0.000 0.305 226 V C -0.262 175.703 176.094 -0.215 0.000 1.043 226 V CA -1.098 60.987 62.300 -0.359 0.000 0.888 226 V CB 1.935 33.552 31.823 -0.343 0.000 0.995 226 V HN 0.623 nan 8.190 nan 0.000 0.429 227 Q N 2.416 122.054 119.800 -0.270 0.000 2.337 227 Q HA 0.443 4.783 4.340 -0.000 0.000 0.270 227 Q C 0.311 176.233 176.000 -0.130 0.000 1.002 227 Q CA 0.473 56.147 55.803 -0.215 0.000 0.888 227 Q CB 1.557 30.045 28.738 -0.416 0.000 1.222 227 Q HN 1.161 nan 8.270 nan 0.000 0.400 228 A N 5.077 127.817 122.820 -0.133 0.000 2.350 228 A HA 0.270 4.590 4.320 -0.000 0.000 0.293 228 A C 0.593 178.072 177.584 -0.176 0.000 1.231 228 A CA -0.129 51.848 52.037 -0.099 0.000 0.883 228 A CB -0.104 18.858 19.000 -0.065 0.000 1.133 228 A HN 0.831 nan 8.150 nan 0.000 0.533 229 L N 1.719 122.830 121.223 -0.187 0.000 2.640 229 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 229 L C 1.188 178.039 176.870 -0.032 0.000 1.123 229 L CA 0.250 54.973 54.840 -0.195 0.000 0.900 229 L CB 0.081 41.867 42.059 -0.457 0.000 1.146 229 L HN 0.811 nan 8.230 nan 0.000 0.484 230 D N 0.557 120.939 120.400 -0.030 0.000 2.363 230 D HA -0.037 4.602 4.640 -0.000 0.000 0.226 230 D C 0.823 177.091 176.300 -0.053 0.000 1.020 230 D CA 0.455 54.449 54.000 -0.010 0.000 0.892 230 D CB 0.311 41.117 40.800 0.011 0.000 0.900 230 D HN 0.113 nan 8.370 nan 0.000 0.531 231 A N 0.889 123.652 122.820 -0.097 0.000 3.266 231 A HA 0.436 4.756 4.320 -0.000 0.000 0.310 231 A C -0.314 177.162 177.584 -0.179 0.000 1.066 231 A CA -0.697 51.279 52.037 -0.101 0.000 0.839 231 A CB -0.278 18.694 19.000 -0.046 0.000 1.192 231 A HN 0.152 nan 8.150 nan 0.000 0.496 232 L N 0.145 121.129 121.223 -0.399 0.000 2.452 232 L HA 0.423 4.763 4.340 -0.000 0.000 0.267 232 L C 0.465 177.058 176.870 -0.461 0.000 1.188 232 L CA -0.152 54.322 54.840 -0.610 0.000 0.821 232 L CB 0.741 42.024 42.059 -1.293 0.000 1.102 232 L HN 0.617 nan 8.230 nan 0.000 0.470 233 Q N 0.456 120.120 119.800 -0.226 0.000 2.375 233 Q HA 0.245 4.585 4.340 -0.000 0.000 0.271 233 Q C -1.055 175.068 176.000 0.205 0.000 1.074 233 Q CA -0.700 55.154 55.803 0.084 0.000 0.808 233 Q CB 2.462 31.246 28.738 0.077 0.000 1.327 233 Q HN 0.541 nan 8.270 nan 0.000 0.441 234 E N 0.972 121.421 120.200 0.415 0.000 2.360 234 E HA 0.579 4.929 4.350 -0.000 0.000 0.269 234 E C -0.946 175.776 176.600 0.202 0.000 1.022 234 E CA -0.425 56.209 56.400 0.391 0.000 0.887 234 E CB 0.971 30.859 29.700 0.314 0.000 0.990 234 E HN 0.470 nan 8.360 nan 0.000 0.426 235 A N 2.501 125.423 122.820 0.170 0.000 2.593 235 A HA 0.629 4.949 4.320 -0.000 0.000 0.290 235 A C -0.919 176.710 177.584 0.076 0.000 1.126 235 A CA -0.545 51.550 52.037 0.097 0.000 0.695 235 A CB 1.836 20.877 19.000 0.067 0.000 1.290 235 A HN 0.785 nan 8.150 nan 0.000 0.414 236 S N -1.108 114.619 115.700 0.044 0.000 2.600 236 S HA 0.685 5.155 4.470 -0.000 0.000 0.300 236 S C 0.790 175.395 174.600 0.008 0.000 1.087 236 S CA 0.159 58.377 58.200 0.031 0.000 0.965 236 S CB 1.297 64.515 63.200 0.030 0.000 1.089 236 S HN 2.742 nan 8.310 nan 0.000 0.496 237 G N 0.044 108.845 108.800 0.002 0.000 2.186 237 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.266 237 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.266 237 G C 0.408 175.285 174.900 -0.039 0.000 0.982 237 G CA 0.125 45.219 45.100 -0.009 0.000 0.670 237 G HN 1.657 nan 8.290 nan 0.000 0.533 238 A N -0.021 122.751 122.820 -0.081 0.000 2.450 238 A HA 0.784 5.103 4.320 -0.000 0.000 0.255 238 A C 1.756 179.197 177.584 -0.238 0.000 1.096 238 A CA 0.899 52.811 52.037 -0.209 0.000 0.778 238 A CB 0.472 19.271 19.000 -0.335 0.000 1.031 238 A HN 1.811 nan 8.150 nan 0.000 0.494 239 A N 2.087 124.791 122.820 -0.193 0.000 2.104 239 A HA -0.173 4.147 4.320 -0.000 0.000 0.223 239 A C 1.222 178.818 177.584 0.021 0.000 1.164 239 A CA 1.932 53.940 52.037 -0.049 0.000 0.659 239 A CB -0.784 18.252 19.000 0.059 0.000 0.808 239 A HN 1.072 nan 8.150 nan 0.000 0.465 240 H N -3.419 115.727 119.070 0.126 0.000 2.549 240 H HA 0.360 4.916 4.556 -0.000 0.000 0.253 240 H C 1.160 176.671 175.328 0.305 0.000 1.170 240 H CA 0.313 56.506 56.048 0.243 0.000 0.943 240 H CB -0.439 29.368 29.762 0.077 0.000 1.849 240 H HN 0.398 nan 8.280 nan 0.000 0.603 241 Q N 2.281 122.118 119.800 0.061 0.000 2.133 241 Q HA -0.072 4.268 4.340 -0.000 0.000 0.208 241 Q C -0.807 175.318 176.000 0.208 0.000 0.991 241 Q CA 2.060 57.924 55.803 0.103 0.000 0.867 241 Q CB -0.726 28.046 28.738 0.055 0.000 0.911 241 Q HN 0.354 nan 8.270 nan 0.000 0.417 242 P HA -0.205 nan 4.420 nan 0.000 0.217 242 P C 0.357 177.724 177.300 0.113 0.000 1.158 242 P CA 1.925 65.102 63.100 0.127 0.000 0.887 242 P CB -0.335 31.371 31.700 0.010 0.000 0.792 243 W N -0.857 120.508 121.300 0.108 0.000 2.355 243 W HA -0.087 4.573 4.660 -0.000 0.000 0.309 243 W C 2.372 179.122 176.519 0.385 0.000 1.206 243 W CA 0.641 58.026 57.345 0.068 0.000 1.284 243 W CB -1.219 28.116 29.460 -0.207 0.000 1.145 243 W HN -0.107 nan 8.180 nan 0.000 0.502 244 I N 0.151 121.043 120.570 0.537 0.000 2.163 244 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 244 I C 1.972 178.426 176.117 0.562 0.000 1.085 244 I CA 1.563 63.182 61.300 0.532 0.000 1.347 244 I CB -0.681 37.533 38.000 0.357 0.000 1.044 244 I HN -0.083 nan 8.210 nan 0.000 0.408 245 D N 1.185 121.801 120.400 0.360 0.000 2.097 245 D HA -0.160 4.479 4.640 -0.000 0.000 0.195 245 D C 2.255 178.688 176.300 0.222 0.000 0.989 245 D CA 1.677 55.823 54.000 0.243 0.000 0.827 245 D CB -0.303 40.595 40.800 0.163 0.000 0.966 245 D HN 0.359 nan 8.370 nan 0.000 0.456 246 A N 0.275 123.253 122.820 0.263 0.000 1.902 246 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 246 A C 2.128 179.851 177.584 0.232 0.000 1.181 246 A CA 1.520 53.688 52.037 0.218 0.000 0.623 246 A CB -1.197 17.946 19.000 0.238 0.000 0.818 246 A HN 0.429 nan 8.150 nan 0.000 0.443 247 W N 1.037 122.428 121.300 0.152 0.000 2.329 247 W HA -0.254 4.406 4.660 -0.000 0.000 0.324 247 W C 2.205 178.743 176.519 0.032 0.000 1.222 247 W CA 2.406 59.769 57.345 0.031 0.000 1.270 247 W CB -0.429 29.088 29.460 0.096 0.000 1.167 247 W HN 0.268 nan 8.180 nan 0.000 0.467 248 K N 0.280 120.596 120.400 -0.139 0.000 2.074 248 K HA -0.253 4.066 4.320 -0.000 0.000 0.209 248 K C 2.113 178.560 176.600 -0.255 0.000 1.048 248 K CA 2.259 58.287 56.287 -0.432 0.000 0.926 248 K CB -0.659 31.767 32.500 -0.122 0.000 0.713 248 K HN 0.232 nan 8.250 nan 0.000 0.444 249 A N 1.402 124.166 122.820 -0.094 0.000 1.858 249 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 249 A C 2.081 179.611 177.584 -0.089 0.000 1.190 249 A CA 1.895 53.893 52.037 -0.066 0.000 0.617 249 A CB -0.596 18.398 19.000 -0.009 0.000 0.827 249 A HN 0.439 nan 8.150 nan 0.000 0.443 250 K N -0.233 120.119 120.400 -0.081 0.000 2.152 250 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 250 K C 2.106 178.624 176.600 -0.136 0.000 1.048 250 K CA 1.787 58.023 56.287 -0.085 0.000 0.933 250 K CB -0.134 32.331 32.500 -0.059 0.000 0.721 250 K HN 0.440 nan 8.250 nan 0.000 0.447 251 K N -0.257 120.002 120.400 -0.235 0.000 2.155 251 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 251 K C 1.598 178.076 176.600 -0.203 0.000 1.052 251 K CA 0.928 57.047 56.287 -0.281 0.000 0.948 251 K CB 0.002 32.162 32.500 -0.567 0.000 0.728 251 K HN 0.207 nan 8.250 nan 0.000 0.448 252 A N 1.136 123.848 122.820 -0.180 0.000 2.239 252 A HA 0.101 4.421 4.320 -0.000 0.000 0.209 252 A C 0.630 178.166 177.584 -0.079 0.000 1.171 252 A CA 0.142 52.107 52.037 -0.120 0.000 0.768 252 A CB -0.315 18.623 19.000 -0.103 0.000 0.790 252 A HN 0.177 nan 8.150 nan 0.000 0.478 253 L N 0.272 121.449 121.223 -0.076 0.000 2.380 253 L HA 0.194 4.534 4.340 -0.000 0.000 0.273 253 L C 1.638 178.483 176.870 -0.043 0.000 1.138 253 L CA 0.100 54.908 54.840 -0.052 0.000 0.832 253 L CB 1.074 43.103 42.059 -0.050 0.000 1.124 253 L HN 0.424 nan 8.230 nan 0.000 0.454 254 T N -1.593 112.944 114.554 -0.028 0.000 3.018 254 T HA 0.378 4.728 4.350 -0.000 0.000 0.246 254 T C 0.898 175.585 174.700 -0.022 0.000 1.026 254 T CA 0.247 62.337 62.100 -0.017 0.000 1.081 254 T CB 0.443 69.315 68.868 0.007 0.000 0.970 254 T HN 0.955 nan 8.240 nan 0.000 0.475 255 G N 1.198 109.975 108.800 -0.038 0.000 2.796 255 G HA2 0.205 4.165 3.960 -0.000 0.000 0.571 255 G HA3 0.205 4.165 3.960 -0.000 0.000 0.571 255 G C 0.272 175.084 174.900 -0.146 0.000 1.370 255 G CA -0.438 44.628 45.100 -0.058 0.000 0.856 255 G HN 1.147 nan 8.290 nan 0.000 0.538 256 A N -0.378 122.287 122.820 -0.259 0.000 2.728 256 A HA 0.520 4.840 4.320 -0.000 0.000 0.258 256 A C 1.213 178.601 177.584 -0.327 0.000 1.454 256 A CA 1.157 52.791 52.037 -0.673 0.000 1.146 256 A CB -0.238 18.314 19.000 -0.746 0.000 0.985 256 A HN 0.530 nan 8.150 nan 0.000 0.603 257 E N 0.042 120.203 120.200 -0.065 0.000 2.526 257 E HA 0.034 4.384 4.350 -0.000 0.000 0.208 257 E C 0.652 177.341 176.600 0.148 0.000 0.997 257 E CA 0.480 56.917 56.400 0.061 0.000 0.961 257 E CB 0.215 29.931 29.700 0.027 0.000 1.030 257 E HN 0.708 nan 8.360 nan 0.000 0.483 258 T N -1.633 113.069 114.554 0.246 0.000 2.766 258 T HA 0.348 4.697 4.350 -0.000 0.000 0.295 258 T C 1.637 176.453 174.700 0.195 0.000 1.024 258 T CA 0.140 62.368 62.100 0.213 0.000 1.018 258 T CB 1.389 70.389 68.868 0.221 0.000 1.002 258 T HN -0.008 nan 8.240 nan 0.000 0.532 259 A N 1.143 124.009 122.820 0.076 0.000 1.935 259 A HA -0.324 3.995 4.320 -0.000 0.000 0.224 259 A C 2.117 179.674 177.584 -0.046 0.000 1.324 259 A CA 2.662 54.705 52.037 0.010 0.000 0.686 259 A CB -1.460 17.526 19.000 -0.022 0.000 0.837 259 A HN 0.972 nan 8.150 nan 0.000 0.481 260 E N -1.215 118.888 120.200 -0.161 0.000 2.204 260 E HA -0.111 4.238 4.350 -0.000 0.000 0.195 260 E C 1.216 177.531 176.600 -0.476 0.000 0.990 260 E CA 1.372 57.528 56.400 -0.407 0.000 0.821 260 E CB -0.292 28.979 29.700 -0.716 0.000 0.750 260 E HN 0.790 nan 8.360 nan 0.000 0.477 261 F N -0.043 119.907 119.950 0.000 0.000 2.695 261 F HA 0.266 4.792 4.527 -0.000 0.000 0.303 261 F C 0.623 176.433 175.800 0.018 0.000 1.091 261 F CA -0.156 57.849 58.000 0.009 0.000 1.300 261 F CB 0.354 39.359 39.000 0.008 0.000 1.071 261 F HN -0.305 nan 8.300 nan 0.000 0.578 262 R N 0.514 121.093 120.500 0.132 0.000 2.532 262 R HA 0.289 4.629 4.340 -0.000 0.000 0.295 262 R C -0.252 176.084 176.300 0.060 0.000 0.968 262 R CA -0.897 55.260 56.100 0.094 0.000 0.916 262 R CB 0.964 31.306 30.300 0.071 0.000 1.124 262 R HN -0.059 nan 8.270 nan 0.000 0.463 263 N N 1.697 120.444 118.700 0.078 0.000 2.467 263 N HA 0.062 4.802 4.740 -0.000 0.000 0.262 263 N C -0.779 174.745 175.510 0.025 0.000 1.234 263 N CA 0.100 53.202 53.050 0.087 0.000 0.952 263 N CB 0.996 39.566 38.487 0.139 0.000 1.158 263 N HN 0.454 nan 8.380 nan 0.000 0.463 264 E N -0.423 119.768 120.200 -0.015 0.000 2.158 264 E HA 0.232 4.582 4.350 -0.000 0.000 0.271 264 E C -0.063 176.435 176.600 -0.170 0.000 0.911 264 E CA -0.434 55.906 56.400 -0.099 0.000 0.767 264 E CB 1.017 30.630 29.700 -0.144 0.000 1.120 264 E HN 0.536 nan 8.360 nan 0.000 0.405 265 T N -0.886 113.586 114.554 -0.136 0.000 3.215 265 T HA 0.460 4.809 4.350 -0.000 0.000 0.271 265 T C 0.679 175.279 174.700 -0.166 0.000 1.012 265 T CA -0.426 61.590 62.100 -0.140 0.000 0.899 265 T CB 0.378 69.208 68.868 -0.065 0.000 1.089 265 T HN 0.389 nan 8.240 nan 0.000 0.552 266 A N 1.273 123.969 122.820 -0.207 0.000 2.372 266 A HA 0.789 5.108 4.320 -0.000 0.000 0.271 266 A C 1.040 178.478 177.584 -0.243 0.000 1.470 266 A CA -0.204 51.718 52.037 -0.192 0.000 0.827 266 A CB -0.786 18.108 19.000 -0.178 0.000 1.405 266 A HN 0.568 nan 8.150 nan 0.000 0.536 267 G N -1.769 106.898 108.800 -0.222 0.000 2.539 267 G HA2 0.426 4.386 3.960 -0.000 0.000 0.258 267 G HA3 0.426 4.386 3.960 -0.000 0.000 0.258 267 G C 0.687 175.411 174.900 -0.294 0.000 1.202 267 G CA -0.341 44.617 45.100 -0.237 0.000 0.851 267 G HN 0.560 nan 8.290 nan 0.000 0.556 268 I N 1.357 121.760 120.570 -0.279 0.000 2.208 268 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 268 I C 3.015 178.972 176.117 -0.267 0.000 1.097 268 I CA 1.699 62.796 61.300 -0.339 0.000 1.363 268 I CB -0.098 37.713 38.000 -0.315 0.000 1.051 268 I HN 0.531 nan 8.210 nan 0.000 0.413 269 A N 0.467 123.205 122.820 -0.137 0.000 2.178 269 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 269 A C 2.255 179.776 177.584 -0.105 0.000 1.157 269 A CA 1.663 53.654 52.037 -0.077 0.000 0.689 269 A CB -0.965 18.031 19.000 -0.006 0.000 0.787 269 A HN 0.515 nan 8.150 nan 0.000 0.465 270 G N -0.940 107.762 108.800 -0.164 0.000 2.719 270 G HA2 0.156 4.116 3.960 -0.000 0.000 0.211 270 G HA3 0.156 4.116 3.960 -0.000 0.000 0.211 270 G C 0.684 175.460 174.900 -0.207 0.000 1.140 270 G CA -0.113 44.894 45.100 -0.155 0.000 0.790 270 G HN 0.419 nan 8.290 nan 0.000 0.529 271 K N 1.283 121.472 120.400 -0.351 0.000 2.469 271 K HA 0.206 4.526 4.320 -0.000 0.000 0.274 271 K C 0.371 176.842 176.600 -0.215 0.000 0.983 271 K CA 0.168 56.173 56.287 -0.470 0.000 0.974 271 K CB 0.302 32.177 32.500 -1.041 0.000 0.913 271 K HN -0.050 nan 8.250 nan 0.000 0.493 272 T N 2.583 117.128 114.554 -0.015 0.000 2.708 272 T HA 0.180 4.529 4.350 -0.000 0.000 0.271 272 T C 1.177 175.966 174.700 0.147 0.000 0.985 272 T CA 1.331 63.484 62.100 0.089 0.000 1.229 272 T CB -0.388 68.514 68.868 0.057 0.000 0.934 272 T HN 0.802 nan 8.240 nan 0.000 0.522 273 G N 2.943 111.775 108.800 0.053 0.000 2.493 273 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.206 273 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.206 273 G C 1.070 176.008 174.900 0.063 0.000 1.109 273 G CA 0.002 45.144 45.100 0.069 0.000 0.689 273 G HN 0.585 nan 8.290 nan 0.000 0.516 274 V N 1.462 121.410 119.914 0.058 0.000 2.220 274 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 274 V C 2.922 179.046 176.094 0.051 0.000 1.053 274 V CA 3.579 65.922 62.300 0.071 0.000 1.019 274 V CB -1.518 30.313 31.823 0.014 0.000 0.646 274 V HN 0.573 nan 8.190 nan 0.000 0.455 275 T N -0.868 113.696 114.554 0.018 0.000 2.699 275 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 275 T C 1.988 176.706 174.700 0.029 0.000 1.036 275 T CA 2.095 64.209 62.100 0.023 0.000 1.147 275 T CB -0.298 68.572 68.868 0.003 0.000 0.862 275 T HN 0.354 nan 8.240 nan 0.000 0.446 276 K N 0.655 121.070 120.400 0.024 0.000 2.148 276 K HA 0.045 4.364 4.320 -0.000 0.000 0.204 276 K C 1.944 178.564 176.600 0.034 0.000 1.050 276 K CA 0.608 56.909 56.287 0.024 0.000 0.942 276 K CB -0.440 32.070 32.500 0.016 0.000 0.724 276 K HN 0.222 nan 8.250 nan 0.000 0.446 277 L N -0.335 120.915 121.223 0.046 0.000 2.131 277 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 277 L C 1.714 178.617 176.870 0.055 0.000 1.087 277 L CA 1.382 56.253 54.840 0.051 0.000 0.767 277 L CB -0.418 41.682 42.059 0.068 0.000 0.917 277 L HN -0.026 nan 8.230 nan 0.000 0.441 278 V N 0.041 119.997 119.914 0.070 0.000 2.358 278 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 278 V C 2.537 178.668 176.094 0.062 0.000 1.047 278 V CA 2.002 64.352 62.300 0.082 0.000 1.035 278 V CB -0.579 31.307 31.823 0.104 0.000 0.658 278 V HN 0.504 nan 8.190 nan 0.000 0.452 279 E N -0.347 119.881 120.200 0.047 0.000 2.072 279 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 279 E C 2.227 178.846 176.600 0.032 0.000 0.985 279 E CA 1.435 57.857 56.400 0.036 0.000 0.801 279 E CB -0.022 29.694 29.700 0.027 0.000 0.750 279 E HN 0.568 nan 8.360 nan 0.000 0.452 280 E N 0.415 120.633 120.200 0.030 0.000 2.051 280 E HA -0.056 4.293 4.350 -0.000 0.000 0.189 280 E C 1.592 178.207 176.600 0.025 0.000 0.979 280 E CA 1.279 57.694 56.400 0.025 0.000 0.803 280 E CB -0.009 29.704 29.700 0.022 0.000 0.761 280 E HN 0.198 nan 8.360 nan 0.000 0.451 281 A N -0.018 122.820 122.820 0.029 0.000 1.896 281 A HA 0.132 4.452 4.320 -0.000 0.000 0.213 281 A C 2.207 179.811 177.584 0.033 0.000 1.306 281 A CA 0.649 52.702 52.037 0.025 0.000 0.626 281 A CB -0.815 18.197 19.000 0.019 0.000 0.994 281 A HN 0.234 nan 8.150 nan 0.000 0.475 282 L N -0.862 120.387 121.223 0.044 0.000 2.027 282 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 282 L C 2.414 179.325 176.870 0.069 0.000 1.074 282 L CA 0.870 55.750 54.840 0.067 0.000 0.745 282 L CB -0.414 41.709 42.059 0.107 0.000 0.898 282 L HN 0.289 nan 8.230 nan 0.000 0.433 283 L N -0.672 120.588 121.223 0.062 0.000 2.209 283 L HA -0.015 4.324 4.340 -0.000 0.000 0.207 283 L C 1.377 178.270 176.870 0.038 0.000 1.094 283 L CA 1.067 55.938 54.840 0.052 0.000 0.790 283 L CB -0.366 41.722 42.059 0.048 0.000 0.932 283 L HN 0.171 nan 8.230 nan 0.000 0.447 284 K N -0.603 119.818 120.400 0.034 0.000 3.193 284 K HA -0.267 4.052 4.320 -0.000 0.000 0.294 284 K C 0.455 177.068 176.600 0.022 0.000 1.185 284 K CA 0.974 57.277 56.287 0.026 0.000 0.866 284 K CB -1.169 31.346 32.500 0.025 0.000 1.227 284 K HN 0.225 nan 8.250 nan 0.000 0.467 285 K N 1.819 122.233 120.400 0.023 0.000 2.527 285 K HA 0.194 4.514 4.320 -0.000 0.000 0.240 285 K C -1.091 175.520 176.600 0.018 0.000 0.989 285 K CA -0.557 55.741 56.287 0.019 0.000 0.985 285 K CB 0.670 33.182 32.500 0.019 0.000 1.221 285 K HN -0.043 nan 8.250 nan 0.000 0.458 286 K N 3.314 123.723 120.400 0.015 0.000 2.312 286 K HA 0.109 4.429 4.320 -0.000 0.000 0.287 286 K C -0.924 175.682 176.600 0.011 0.000 1.062 286 K CA -0.231 56.064 56.287 0.013 0.000 0.934 286 K CB 0.667 33.174 32.500 0.012 0.000 1.027 286 K HN 0.597 nan 8.250 nan 0.000 0.478 287 D N 1.445 121.851 120.400 0.010 0.000 2.859 287 D HA -0.101 4.539 4.640 -0.000 0.000 0.220 287 D C -1.154 175.151 176.300 0.009 0.000 1.022 287 D CA 0.368 54.372 54.000 0.008 0.000 0.818 287 D CB -0.955 39.848 40.800 0.006 0.000 1.001 287 D HN 0.414 nan 8.370 nan 0.000 0.433 288 S N 0.544 116.251 115.700 0.011 0.000 2.489 288 S HA 0.286 4.756 4.470 -0.000 0.000 0.291 288 S C 0.297 174.902 174.600 0.008 0.000 1.151 288 S CA -0.742 57.465 58.200 0.011 0.000 1.082 288 S CB 2.018 65.228 63.200 0.017 0.000 1.019 288 S HN 0.083 nan 8.310 nan 0.000 0.492 289 E N 1.508 121.711 120.200 0.005 0.000 2.415 289 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 289 E C 1.020 177.620 176.600 -0.001 0.000 0.995 289 E CA -0.175 56.225 56.400 0.001 0.000 0.915 289 E CB 0.435 30.134 29.700 -0.001 0.000 0.951 289 E HN 0.735 nan 8.360 nan 0.000 0.449 290 A N 3.443 126.262 122.820 -0.002 0.000 2.093 290 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 290 A C 2.168 179.743 177.584 -0.015 0.000 1.162 290 A CA 2.132 54.167 52.037 -0.003 0.000 0.655 290 A CB -0.598 18.402 19.000 0.000 0.000 0.805 290 A HN 0.667 nan 8.150 nan 0.000 0.461 291 S N 0.814 116.500 115.700 -0.023 0.000 2.368 291 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 291 S C 1.719 176.294 174.600 -0.042 0.000 1.029 291 S CA 1.211 59.385 58.200 -0.044 0.000 0.988 291 S CB -0.599 62.580 63.200 -0.034 0.000 0.838 291 S HN 0.877 nan 8.310 nan 0.000 0.462 292 E N 1.096 121.285 120.200 -0.018 0.000 2.358 292 E HA -0.028 4.321 4.350 -0.000 0.000 0.195 292 E C 1.773 178.379 176.600 0.009 0.000 1.010 292 E CA 0.491 56.887 56.400 -0.006 0.000 0.856 292 E CB -0.346 29.356 29.700 0.003 0.000 0.795 292 E HN 0.452 nan 8.360 nan 0.000 0.504 293 I N 1.761 122.337 120.570 0.010 0.000 2.233 293 I HA -0.216 3.953 4.170 -0.000 0.000 0.243 293 I C 2.666 178.797 176.117 0.022 0.000 1.093 293 I CA 1.076 62.394 61.300 0.031 0.000 1.380 293 I CB -1.460 36.556 38.000 0.025 0.000 1.067 293 I HN 0.216 nan 8.210 nan 0.000 0.413 294 Q N 1.196 120.976 119.800 -0.034 0.000 2.152 294 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 294 Q C 2.065 178.003 176.000 -0.103 0.000 0.985 294 Q CA 2.257 57.983 55.803 -0.128 0.000 0.863 294 Q CB -0.352 28.224 28.738 -0.271 0.000 0.904 294 Q HN 0.467 nan 8.270 nan 0.000 0.422 295 T N 0.622 115.139 114.554 -0.063 0.000 2.732 295 T HA -0.130 4.219 4.350 -0.000 0.000 0.261 295 T C 1.632 176.319 174.700 -0.022 0.000 1.040 295 T CA 1.445 63.516 62.100 -0.048 0.000 1.145 295 T CB -0.210 68.635 68.868 -0.037 0.000 0.866 295 T HN 0.301 nan 8.240 nan 0.000 0.427 296 E N 1.053 121.270 120.200 0.029 0.000 2.070 296 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 296 E C 2.058 178.736 176.600 0.129 0.000 1.004 296 E CA 1.077 57.528 56.400 0.085 0.000 0.805 296 E CB -0.544 29.265 29.700 0.182 0.000 0.744 296 E HN 0.428 nan 8.360 nan 0.000 0.451 297 L N 0.087 121.436 121.223 0.210 0.000 2.083 297 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 297 L C 2.569 179.623 176.870 0.306 0.000 1.083 297 L CA 1.441 56.507 54.840 0.377 0.000 0.752 297 L CB -0.421 41.771 42.059 0.222 0.000 0.899 297 L HN 0.119 nan 8.230 nan 0.000 0.433 298 K N 0.700 121.162 120.400 0.104 0.000 2.147 298 K HA -0.183 4.136 4.320 -0.000 0.000 0.205 298 K C 2.038 178.602 176.600 -0.059 0.000 1.049 298 K CA 1.215 57.534 56.287 0.053 0.000 0.936 298 K CB 0.121 32.618 32.500 -0.004 0.000 0.722 298 K HN 0.229 nan 8.250 nan 0.000 0.446 299 K N -0.840 119.408 120.400 -0.254 0.000 2.147 299 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 299 K C 1.605 177.812 176.600 -0.655 0.000 1.049 299 K CA 1.573 57.537 56.287 -0.539 0.000 0.936 299 K CB -0.015 31.926 32.500 -0.931 0.000 0.722 299 K HN 0.312 nan 8.250 nan 0.000 0.446 300 Y N -1.919 118.391 120.300 0.016 0.000 2.464 300 Y HA 0.098 4.647 4.550 -0.001 0.000 0.288 300 Y C 1.692 177.392 175.900 -0.333 0.000 1.133 300 Y CA -0.054 57.931 58.100 -0.193 0.000 1.223 300 Y CB 0.154 38.431 38.460 -0.305 0.000 1.187 300 Y HN -0.122 nan 8.280 nan 0.000 0.539 301 F N -0.415 119.604 119.950 0.114 0.000 2.569 301 F HA 0.080 4.607 4.527 -0.000 0.000 0.295 301 F C 1.082 176.908 175.800 0.042 0.000 1.115 301 F CA 0.671 58.714 58.000 0.070 0.000 1.450 301 F CB 0.056 39.122 39.000 0.111 0.000 1.107 301 F HN -0.221 nan 8.300 nan 0.000 0.563 302 S N -0.126 115.676 115.700 0.170 0.000 3.696 302 S HA 0.079 4.549 4.470 -0.000 0.000 0.302 302 S C 0.263 174.947 174.600 0.139 0.000 1.182 302 S CA 0.299 58.561 58.200 0.104 0.000 0.857 302 S CB -1.702 61.540 63.200 0.070 0.000 0.960 302 S HN 0.951 nan 8.310 nan 0.000 0.559 303 G N 0.416 109.335 108.800 0.199 0.000 2.356 303 G HA2 0.449 4.409 3.960 -0.000 0.000 0.266 303 G HA3 0.449 4.409 3.960 -0.000 0.000 0.266 303 G C -0.750 174.330 174.900 0.300 0.000 1.312 303 G CA 0.146 45.388 45.100 0.236 0.000 0.922 303 G HN 1.017 nan 8.290 nan 0.000 0.480 304 H N -0.599 118.488 119.070 0.028 0.000 3.334 304 H HA 0.369 4.925 4.556 -0.000 0.000 0.256 304 H C -0.685 174.608 175.328 -0.057 0.000 1.162 304 H CA 0.085 56.113 56.048 -0.034 0.000 1.030 304 H CB 0.195 29.940 29.762 -0.029 0.000 2.151 304 H HN 0.409 nan 8.280 nan 0.000 0.742 305 E N 0.905 120.948 120.200 -0.261 0.000 2.235 305 E HA 0.141 4.491 4.350 -0.000 0.000 0.265 305 E C 0.484 177.023 176.600 -0.101 0.000 0.940 305 E CA -0.849 55.396 56.400 -0.259 0.000 0.819 305 E CB 2.123 31.665 29.700 -0.263 0.000 1.206 305 E HN 0.098 nan 8.360 nan 0.000 0.409 306 N N 0.972 119.610 118.700 -0.104 0.000 2.182 306 N HA -0.251 4.488 4.740 -0.000 0.000 0.192 306 N C 1.013 176.559 175.510 0.059 0.000 1.007 306 N CA 1.735 54.760 53.050 -0.042 0.000 0.873 306 N CB 0.165 38.603 38.487 -0.081 0.000 0.998 306 N HN 0.335 nan 8.380 nan 0.000 0.436 307 E N -0.510 119.711 120.200 0.036 0.000 2.204 307 E HA -0.126 4.223 4.350 -0.000 0.000 0.195 307 E C 1.788 178.448 176.600 0.101 0.000 0.990 307 E CA 0.863 57.299 56.400 0.061 0.000 0.821 307 E CB -0.036 29.683 29.700 0.031 0.000 0.750 307 E HN 0.494 nan 8.360 nan 0.000 0.477 308 Q N -1.132 118.746 119.800 0.130 0.000 2.212 308 Q HA 0.004 4.343 4.340 -0.000 0.000 0.199 308 Q C 1.556 177.733 176.000 0.295 0.000 0.950 308 Q CA 0.586 56.504 55.803 0.193 0.000 0.863 308 Q CB -0.283 28.595 28.738 0.233 0.000 0.944 308 Q HN 0.391 nan 8.270 nan 0.000 0.465 309 W N 1.075 122.423 121.300 0.080 0.000 2.358 309 W HA -0.165 4.495 4.660 -0.000 0.000 0.303 309 W C 1.032 177.612 176.519 0.102 0.000 1.208 309 W CA 1.978 59.385 57.345 0.102 0.000 1.274 309 W CB -0.126 29.302 29.460 -0.055 0.000 1.138 309 W HN 0.153 nan 8.180 nan 0.000 0.515 310 T N 0.880 115.611 114.554 0.295 0.000 2.821 310 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 310 T C 2.055 176.798 174.700 0.071 0.000 1.046 310 T CA 1.751 63.958 62.100 0.179 0.000 1.139 310 T CB -0.670 68.283 68.868 0.140 0.000 0.871 310 T HN 0.181 nan 8.240 nan 0.000 0.454 311 A N 1.684 124.544 122.820 0.066 0.000 1.902 311 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 311 A C 2.267 179.818 177.584 -0.055 0.000 1.181 311 A CA 0.972 53.019 52.037 0.016 0.000 0.623 311 A CB -0.654 18.369 19.000 0.038 0.000 0.818 311 A HN 0.369 nan 8.150 nan 0.000 0.443 312 I N 0.316 120.835 120.570 -0.084 0.000 2.127 312 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 312 I C 2.319 178.263 176.117 -0.288 0.000 1.075 312 I CA 1.654 62.812 61.300 -0.236 0.000 1.334 312 I CB -1.521 36.309 38.000 -0.284 0.000 1.040 312 I HN 0.486 nan 8.210 nan 0.000 0.405 313 E N 0.383 120.466 120.200 -0.195 0.000 2.219 313 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 313 E C 2.112 178.641 176.600 -0.119 0.000 0.998 313 E CA 1.091 57.409 56.400 -0.137 0.000 0.818 313 E CB -0.108 29.595 29.700 0.004 0.000 0.741 313 E HN 0.439 nan 8.360 nan 0.000 0.477 314 K N 0.752 121.094 120.400 -0.097 0.000 2.116 314 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 314 K C 2.131 178.673 176.600 -0.096 0.000 1.052 314 K CA 0.380 56.627 56.287 -0.067 0.000 0.952 314 K CB 0.141 32.620 32.500 -0.034 0.000 0.729 314 K HN 0.048 nan 8.250 nan 0.000 0.446 315 L N 0.825 121.947 121.223 -0.169 0.000 2.005 315 L HA -0.178 4.161 4.340 -0.000 0.000 0.207 315 L C 2.360 179.076 176.870 -0.256 0.000 1.072 315 L CA 1.118 55.843 54.840 -0.191 0.000 0.744 315 L CB -0.448 41.431 42.059 -0.301 0.000 0.895 315 L HN 0.185 nan 8.230 nan 0.000 0.433 316 I N -0.313 119.946 120.570 -0.518 0.000 2.068 316 I HA -0.362 3.808 4.170 -0.000 0.000 0.238 316 I C 2.596 178.663 176.117 -0.085 0.000 1.046 316 I CA 1.723 62.809 61.300 -0.357 0.000 1.306 316 I CB -0.412 37.380 38.000 -0.346 0.000 1.023 316 I HN 0.194 nan 8.210 nan 0.000 0.399 317 S N -0.266 115.385 115.700 -0.082 0.000 2.442 317 S HA -0.202 4.268 4.470 -0.000 0.000 0.236 317 S C 1.792 176.387 174.600 -0.007 0.000 1.007 317 S CA 1.193 59.373 58.200 -0.035 0.000 0.965 317 S CB -0.256 62.923 63.200 -0.035 0.000 0.773 317 S HN 0.384 nan 8.310 nan 0.000 0.504 318 E N 1.172 121.371 120.200 -0.001 0.000 2.046 318 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 318 E C 0.900 177.526 176.600 0.044 0.000 0.982 318 E CA 0.312 56.725 56.400 0.021 0.000 0.800 318 E CB -0.068 29.646 29.700 0.023 0.000 0.756 318 E HN 0.248 nan 8.360 nan 0.000 0.449 319 Q N 1.962 121.817 119.800 0.093 0.000 2.520 319 Q HA -0.046 4.294 4.340 -0.000 0.000 0.320 319 Q C -2.308 173.711 176.000 0.032 0.000 1.104 319 Q CA -0.620 55.238 55.803 0.092 0.000 1.062 319 Q CB 0.418 29.282 28.738 0.210 0.000 1.005 319 Q HN 0.030 nan 8.270 nan 0.000 0.390 320 P HA 0.200 nan 4.420 nan 0.000 0.281 320 P C -0.885 176.423 177.300 0.013 0.000 1.264 320 P CA -0.530 62.578 63.100 0.013 0.000 0.824 320 P CB 1.208 32.916 31.700 0.013 0.000 1.092 321 V N -1.815 118.125 119.914 0.043 0.000 3.193 321 V HA 0.827 4.946 4.120 -0.000 0.000 0.320 321 V C 0.154 176.291 176.094 0.072 0.000 1.112 321 V CA -1.358 61.007 62.300 0.108 0.000 1.026 321 V CB 0.617 32.520 31.823 0.132 0.000 1.128 321 V HN 0.698 nan 8.190 nan 0.000 0.452 322 A N 1.249 124.119 122.820 0.083 0.000 2.546 322 A HA 0.168 4.488 4.320 -0.000 0.000 0.243 322 A C 1.135 178.684 177.584 -0.059 0.000 1.063 322 A CA 0.255 52.282 52.037 -0.015 0.000 0.757 322 A CB -0.131 18.776 19.000 -0.155 0.000 0.991 322 A HN 0.977 nan 8.150 nan 0.000 0.503 323 Q N 1.847 121.624 119.800 -0.037 0.000 2.096 323 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 323 Q C 1.697 177.659 176.000 -0.063 0.000 0.982 323 Q CA 1.779 57.559 55.803 -0.038 0.000 0.850 323 Q CB -0.268 28.457 28.738 -0.022 0.000 0.901 323 Q HN 1.027 nan 8.270 nan 0.000 0.422 324 N N 0.653 119.301 118.700 -0.086 0.000 2.364 324 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 324 N C 1.511 176.939 175.510 -0.137 0.000 1.022 324 N CA 0.866 53.857 53.050 -0.099 0.000 0.883 324 N CB -0.247 38.179 38.487 -0.101 0.000 0.965 324 N HN 0.158 nan 8.380 nan 0.000 0.438 325 L N 0.546 121.652 121.223 -0.194 0.000 2.465 325 L HA 0.198 4.538 4.340 -0.000 0.000 0.224 325 L C 0.736 177.540 176.870 -0.110 0.000 1.145 325 L CA 0.266 54.979 54.840 -0.213 0.000 0.834 325 L CB -0.278 41.601 42.059 -0.300 0.000 0.944 325 L HN -0.009 nan 8.230 nan 0.000 0.451 326 V N -1.790 118.078 119.914 -0.076 0.000 3.019 326 V HA 0.717 4.837 4.120 -0.000 0.000 0.317 326 V C 0.728 176.800 176.094 -0.036 0.000 1.094 326 V CA -0.759 61.514 62.300 -0.045 0.000 1.000 326 V CB 1.774 33.578 31.823 -0.032 0.000 1.060 326 V HN 0.220 nan 8.190 nan 0.000 0.443 327 G N 0.656 109.441 108.800 -0.026 0.000 2.699 327 G HA2 0.172 4.131 3.960 -0.000 0.000 0.246 327 G HA3 0.172 4.131 3.960 -0.000 0.000 0.246 327 G C -0.614 174.275 174.900 -0.018 0.000 1.219 327 G CA -0.414 44.673 45.100 -0.021 0.000 0.866 327 G HN 0.749 nan 8.290 nan 0.000 0.572 328 D N 0.454 120.845 120.400 -0.015 0.000 2.368 328 D HA 0.132 4.772 4.640 -0.000 0.000 0.268 328 D C 0.664 176.958 176.300 -0.010 0.000 1.298 328 D CA 0.521 54.514 54.000 -0.013 0.000 0.938 328 D CB 0.244 41.038 40.800 -0.010 0.000 1.101 328 D HN 0.383 nan 8.370 nan 0.000 0.509 329 N N 0.743 119.437 118.700 -0.010 0.000 2.878 329 N HA -0.190 4.550 4.740 -0.000 0.000 0.247 329 N C -0.541 174.965 175.510 -0.007 0.000 1.021 329 N CA 0.707 53.753 53.050 -0.008 0.000 0.873 329 N CB -0.587 37.897 38.487 -0.006 0.000 1.128 329 N HN 0.452 nan 8.380 nan 0.000 0.571 330 Q N 0.462 120.257 119.800 -0.009 0.000 2.306 330 Q HA 0.338 4.677 4.340 -0.000 0.000 0.241 330 Q C -1.894 174.102 176.000 -0.007 0.000 0.948 330 Q CA -1.121 54.677 55.803 -0.008 0.000 0.886 330 Q CB 0.294 29.026 28.738 -0.010 0.000 1.227 330 Q HN 0.237 nan 8.270 nan 0.000 0.457 331 P HA -0.004 nan 4.420 nan 0.000 0.269 331 P C 0.058 177.357 177.300 -0.002 0.000 1.215 331 P CA 0.253 63.351 63.100 -0.002 0.000 0.780 331 P CB 0.649 32.348 31.700 -0.001 0.000 0.898 332 T N -2.099 112.456 114.554 0.002 0.000 2.975 332 T HA 0.160 4.510 4.350 -0.000 0.000 0.257 332 T C 0.629 175.336 174.700 0.012 0.000 1.003 332 T CA -0.117 61.986 62.100 0.006 0.000 0.932 332 T CB 0.103 68.975 68.868 0.006 0.000 1.087 332 T HN 0.233 nan 8.240 nan 0.000 0.512 333 K N 1.240 121.645 120.400 0.010 0.000 2.270 333 K HA 0.409 4.729 4.320 -0.000 0.000 0.276 333 K C 0.838 177.445 176.600 0.011 0.000 1.023 333 K CA -0.357 55.937 56.287 0.012 0.000 0.955 333 K CB 1.074 33.579 32.500 0.009 0.000 0.975 333 K HN 0.055 nan 8.250 nan 0.000 0.471 334 L N 1.725 122.957 121.223 0.014 0.000 2.083 334 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 334 L C 2.199 179.067 176.870 -0.004 0.000 1.083 334 L CA 1.554 56.400 54.840 0.010 0.000 0.752 334 L CB -0.472 41.596 42.059 0.016 0.000 0.899 334 L HN 0.978 nan 8.230 nan 0.000 0.433 335 G N -0.497 108.298 108.800 -0.008 0.000 2.470 335 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.220 335 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.220 335 G C 1.156 176.050 174.900 -0.010 0.000 1.121 335 G CA 0.352 45.443 45.100 -0.015 0.000 0.766 335 G HN 0.468 nan 8.290 nan 0.000 0.553 336 E N -0.456 119.742 120.200 -0.005 0.000 2.451 336 E HA 0.303 4.653 4.350 -0.000 0.000 0.194 336 E C -0.387 176.211 176.600 -0.004 0.000 1.027 336 E CA -0.213 56.185 56.400 -0.004 0.000 0.914 336 E CB 0.389 30.088 29.700 -0.001 0.000 1.054 336 E HN 0.285 nan 8.360 nan 0.000 0.461 337 L N 2.131 123.351 121.223 -0.004 0.000 2.376 337 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 337 L C -0.122 176.744 176.870 -0.007 0.000 0.987 337 L CA -0.706 54.133 54.840 -0.003 0.000 0.828 337 L CB 1.571 43.633 42.059 0.005 0.000 1.249 337 L HN 0.087 nan 8.230 nan 0.000 0.409 338 E N 2.338 122.534 120.200 -0.007 0.000 2.359 338 E HA 0.825 5.175 4.350 -0.000 0.000 0.266 338 E C -0.445 176.151 176.600 -0.007 0.000 0.920 338 E CA -1.013 55.381 56.400 -0.011 0.000 0.788 338 E CB 2.813 32.505 29.700 -0.013 0.000 1.279 338 E HN 0.642 nan 8.360 nan 0.000 0.438 339 G N 1.571 110.367 108.800 -0.007 0.000 3.353 339 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.682 339 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.682 339 G C -0.042 174.859 174.900 0.001 0.000 1.192 339 G CA -0.104 44.994 45.100 -0.004 0.000 1.111 339 G HN 0.691 nan 8.290 nan 0.000 0.493 340 N N 0.675 119.377 118.700 0.002 0.000 2.060 340 N HA -0.263 4.477 4.740 -0.000 0.000 0.195 340 N C 2.783 178.300 175.510 0.012 0.000 1.028 340 N CA 1.888 54.943 53.050 0.008 0.000 0.861 340 N CB 0.019 38.511 38.487 0.009 0.000 1.029 340 N HN 0.859 nan 8.380 nan 0.000 0.428 341 A N 1.547 124.373 122.820 0.009 0.000 1.902 341 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 341 A C 2.120 179.711 177.584 0.011 0.000 1.181 341 A CA 1.479 53.522 52.037 0.010 0.000 0.623 341 A CB -0.492 18.512 19.000 0.006 0.000 0.818 341 A HN 0.258 nan 8.150 nan 0.000 0.443 342 K N -0.362 120.043 120.400 0.009 0.000 2.002 342 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 342 K C 1.839 178.451 176.600 0.020 0.000 1.048 342 K CA 1.525 57.817 56.287 0.009 0.000 0.930 342 K CB -0.307 32.195 32.500 0.004 0.000 0.714 342 K HN 0.451 nan 8.250 nan 0.000 0.438 343 L N 0.313 121.550 121.223 0.023 0.000 2.156 343 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 343 L C 2.303 179.204 176.870 0.051 0.000 1.095 343 L CA 1.032 55.895 54.840 0.038 0.000 0.770 343 L CB -0.354 41.721 42.059 0.026 0.000 0.914 343 L HN 0.261 nan 8.230 nan 0.000 0.439 344 T N -0.983 113.595 114.554 0.039 0.000 2.833 344 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 344 T C 1.893 176.624 174.700 0.053 0.000 1.054 344 T CA 1.796 63.922 62.100 0.044 0.000 1.135 344 T CB -0.124 68.763 68.868 0.031 0.000 0.869 344 T HN 0.354 nan 8.240 nan 0.000 0.466 345 T N 1.993 116.574 114.554 0.045 0.000 2.701 345 T HA 0.083 4.432 4.350 -0.000 0.000 0.263 345 T C 1.972 176.713 174.700 0.068 0.000 1.040 345 T CA 0.815 62.941 62.100 0.043 0.000 1.147 345 T CB -0.328 68.552 68.868 0.021 0.000 0.865 345 T HN 0.316 nan 8.240 nan 0.000 0.426 346 I N 0.906 121.523 120.570 0.078 0.000 2.208 346 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 346 I C 2.444 178.722 176.117 0.267 0.000 1.097 346 I CA 1.140 62.522 61.300 0.136 0.000 1.363 346 I CB -0.414 37.677 38.000 0.150 0.000 1.051 346 I HN 0.203 nan 8.210 nan 0.000 0.413 347 L N 0.629 121.979 121.223 0.212 0.000 2.042 347 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 347 L C 2.706 179.683 176.870 0.178 0.000 1.076 347 L CA 1.759 56.727 54.840 0.213 0.000 0.749 347 L CB -0.375 41.759 42.059 0.126 0.000 0.893 347 L HN 0.274 nan 8.230 nan 0.000 0.432 348 A N -1.552 121.339 122.820 0.117 0.000 2.014 348 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 348 A C 2.022 179.635 177.584 0.050 0.000 1.163 348 A CA 0.998 53.078 52.037 0.072 0.000 0.652 348 A CB -0.688 18.341 19.000 0.049 0.000 0.808 348 A HN 0.577 nan 8.150 nan 0.000 0.449 349 Y N -0.868 119.376 120.300 -0.095 0.000 2.145 349 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 349 Y C 2.027 177.769 175.900 -0.262 0.000 1.145 349 Y CA 2.122 60.081 58.100 -0.234 0.000 1.148 349 Y CB -0.308 37.907 38.460 -0.409 0.000 0.981 349 Y HN 0.353 nan 8.280 nan 0.000 0.507 350 Y N 0.095 120.455 120.300 0.100 0.000 2.395 350 Y HA -0.026 4.524 4.550 -0.001 0.000 0.293 350 Y C 2.443 178.329 175.900 -0.024 0.000 1.123 350 Y CA 1.084 59.193 58.100 0.015 0.000 1.227 350 Y CB -0.376 38.147 38.460 0.104 0.000 1.012 350 Y HN 0.020 nan 8.280 nan 0.000 0.552 351 R N -1.173 119.399 120.500 0.120 0.000 2.115 351 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 351 R C 2.007 178.302 176.300 -0.009 0.000 1.111 351 R CA 1.488 57.625 56.100 0.062 0.000 0.976 351 R CB -0.297 30.033 30.300 0.051 0.000 0.870 351 R HN 0.277 nan 8.270 nan 0.000 0.445 352 M N 0.958 120.515 119.600 -0.072 0.000 2.156 352 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 352 M C 1.787 178.001 176.300 -0.142 0.000 1.067 352 M CA 1.617 56.845 55.300 -0.119 0.000 1.131 352 M CB -0.111 32.386 32.600 -0.172 0.000 1.368 352 M HN -0.067 nan 8.290 nan 0.000 0.416 353 E N -0.794 119.279 120.200 -0.212 0.000 2.058 353 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 353 E C 1.990 178.574 176.600 -0.026 0.000 0.997 353 E CA 2.032 58.340 56.400 -0.152 0.000 0.801 353 E CB -0.883 28.735 29.700 -0.137 0.000 0.746 353 E HN 0.477 nan 8.360 nan 0.000 0.450 354 T N 1.496 116.064 114.554 0.024 0.000 2.759 354 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 354 T C 1.915 176.634 174.700 0.032 0.000 1.042 354 T CA 1.478 63.605 62.100 0.046 0.000 1.140 354 T CB -0.236 68.672 68.868 0.066 0.000 0.864 354 T HN 0.307 nan 8.240 nan 0.000 0.455 355 A N 1.401 124.219 122.820 -0.002 0.000 1.865 355 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 355 A C 2.658 180.271 177.584 0.049 0.000 1.191 355 A CA 1.929 53.965 52.037 -0.001 0.000 0.623 355 A CB -1.390 17.592 19.000 -0.029 0.000 0.826 355 A HN 0.513 nan 8.150 nan 0.000 0.444 356 G N -0.366 108.441 108.800 0.012 0.000 2.408 356 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 356 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 356 G C 1.566 176.485 174.900 0.031 0.000 1.150 356 G CA 1.056 46.163 45.100 0.011 0.000 0.776 356 G HN 0.437 nan 8.290 nan 0.000 0.542 357 K N 0.266 120.690 120.400 0.040 0.000 2.057 357 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 357 K C 2.072 178.712 176.600 0.067 0.000 1.050 357 K CA 0.544 56.856 56.287 0.041 0.000 0.935 357 K CB -0.888 31.640 32.500 0.046 0.000 0.715 357 K HN 0.391 nan 8.250 nan 0.000 0.439 358 F N 3.528 123.453 119.950 -0.043 0.000 2.095 358 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 358 F C 2.455 178.233 175.800 -0.037 0.000 1.104 358 F CA 2.016 59.987 58.000 -0.047 0.000 1.232 358 F CB -0.059 38.905 39.000 -0.059 0.000 0.987 358 F HN 0.207 nan 8.300 nan 0.000 0.475 359 E N -0.365 119.933 120.200 0.163 0.000 2.072 359 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 359 E C 2.184 178.757 176.600 -0.044 0.000 0.982 359 E CA 1.608 58.032 56.400 0.039 0.000 0.803 359 E CB -1.149 28.602 29.700 0.085 0.000 0.755 359 E HN 0.313 nan 8.360 nan 0.000 0.453 360 V N 1.330 121.231 119.914 -0.023 0.000 2.636 360 V HA -0.223 3.897 4.120 -0.000 0.000 0.258 360 V C 2.183 178.234 176.094 -0.072 0.000 1.092 360 V CA 1.483 63.760 62.300 -0.038 0.000 1.110 360 V CB -0.386 31.425 31.823 -0.021 0.000 0.685 360 V HN 0.295 nan 8.190 nan 0.000 0.481 361 L N -1.022 120.128 121.223 -0.121 0.000 2.556 361 L HA 0.143 4.482 4.340 -0.000 0.000 0.226 361 L C 1.251 177.982 176.870 -0.232 0.000 1.089 361 L CA 0.478 55.222 54.840 -0.160 0.000 0.864 361 L CB 0.165 42.125 42.059 -0.165 0.000 1.067 361 L HN 0.475 nan 8.230 nan 0.000 0.477 362 T N 0.000 114.369 114.554 -0.308 0.000 3.816 362 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 362 T CA 0.000 61.889 62.100 -0.351 0.000 1.349 362 T CB 0.000 68.450 68.868 -0.697 0.000 0.612 362 T HN 0.000 nan 8.240 nan 0.000 0.658