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 2fak_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.517 177.584 -0.111 0.000 1.274 6 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 6 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 7 G N -0.968 107.687 108.800 -0.241 0.000 2.653 7 G HA2 0.008 3.968 3.960 -0.000 0.000 0.212 7 G HA3 0.008 3.968 3.960 -0.000 0.000 0.212 7 G C 0.903 175.638 174.900 -0.276 0.000 1.138 7 G CA 1.385 46.343 45.100 -0.235 0.000 0.782 7 G HN 0.474 nan 8.290 nan 0.000 0.535 8 Y N 1.380 121.557 120.300 -0.204 0.000 2.583 8 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 8 Y C 2.143 177.965 175.900 -0.130 0.000 1.157 8 Y CA -0.015 57.901 58.100 -0.306 0.000 1.315 8 Y CB 0.031 38.401 38.460 -0.151 0.000 1.021 8 Y HN 0.392 nan 8.280 nan 0.000 0.536 9 D N -0.266 120.193 120.400 0.099 0.000 2.392 9 D HA -0.129 4.511 4.640 -0.000 0.000 0.228 9 D C 1.148 177.557 176.300 0.181 0.000 1.003 9 D CA 0.525 54.606 54.000 0.134 0.000 0.917 9 D CB -0.075 40.809 40.800 0.141 0.000 0.890 9 D HN 0.322 nan 8.370 nan 0.000 0.532 10 R N -0.818 119.772 120.500 0.150 0.000 2.437 10 R HA 0.185 4.525 4.340 -0.000 0.000 0.257 10 R C 1.070 177.627 176.300 0.428 0.000 0.927 10 R CA -0.084 56.163 56.100 0.245 0.000 1.078 10 R CB 0.209 30.602 30.300 0.156 0.000 1.161 10 R HN 0.472 nan 8.270 nan 0.000 0.529 11 H N 0.048 119.223 119.070 0.175 0.000 2.481 11 H HA 0.182 4.738 4.556 -0.000 0.000 0.291 11 H C 1.020 176.395 175.328 0.079 0.000 1.009 11 H CA -0.096 56.034 56.048 0.137 0.000 1.282 11 H CB 0.724 30.566 29.762 0.134 0.000 1.457 11 H HN -0.021 nan 8.280 nan 0.000 0.525 12 I N 1.013 121.697 120.570 0.191 0.000 2.822 12 I HA 0.288 4.458 4.170 -0.000 0.000 0.312 12 I C 0.904 177.053 176.117 0.054 0.000 1.011 12 I CA -0.699 60.657 61.300 0.093 0.000 1.105 12 I CB 1.449 39.485 38.000 0.060 0.000 1.291 12 I HN 0.075 nan 8.210 nan 0.000 0.474 13 T N 0.663 115.222 114.554 0.008 0.000 4.326 13 T HA 0.282 4.632 4.350 -0.000 0.000 0.368 13 T C 0.757 175.378 174.700 -0.133 0.000 1.189 13 T CA 0.874 62.941 62.100 -0.054 0.000 0.907 13 T CB 0.206 69.040 68.868 -0.058 0.000 1.887 13 T HN 0.838 nan 8.240 nan 0.000 0.509 14 E N -0.313 119.901 120.200 0.022 0.000 3.966 14 E HA -0.228 4.122 4.350 -0.000 0.000 0.204 14 E C -0.786 175.829 176.600 0.024 0.000 1.215 14 E CA 1.921 58.329 56.400 0.012 0.000 2.203 14 E CB -1.048 28.651 29.700 -0.003 0.000 1.837 14 E HN 0.553 nan 8.360 nan 0.000 0.327 15 F N -1.447 118.516 119.950 0.022 0.000 2.641 15 F HA 0.246 4.773 4.527 -0.000 0.000 0.308 15 F C 0.844 176.656 175.800 0.020 0.000 1.105 15 F CA 0.080 58.080 58.000 0.001 0.000 0.964 15 F CB 1.691 40.690 39.000 -0.002 0.000 1.294 15 F HN 0.187 nan 8.300 nan 0.000 0.442 16 S N 0.899 116.740 115.700 0.235 0.000 2.433 16 S HA 0.131 4.601 4.470 -0.000 0.000 0.216 16 S C 1.309 175.990 174.600 0.134 0.000 1.031 16 S CA 0.290 58.599 58.200 0.181 0.000 0.931 16 S CB -0.084 63.229 63.200 0.189 0.000 0.875 16 S HN 0.627 nan 8.310 nan 0.000 0.553 17 K N 2.193 122.575 120.400 -0.031 0.000 2.361 17 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 17 K C 0.993 177.594 176.600 0.001 0.000 1.039 17 K CA 0.642 56.924 56.287 -0.009 0.000 1.001 17 K CB -0.159 32.336 32.500 -0.010 0.000 0.795 17 K HN 0.612 nan 8.250 nan 0.000 0.495 18 S N 1.227 116.927 115.700 -0.000 0.000 3.243 18 S HA -0.224 4.246 4.470 -0.000 0.000 0.266 18 S C 1.138 175.730 174.600 -0.013 0.000 0.540 18 S CA 0.452 58.619 58.200 -0.055 0.000 1.320 18 S CB -2.303 60.794 63.200 -0.173 0.000 0.710 18 S HN 0.539 nan 8.310 nan 0.000 0.316 19 G N 0.285 109.074 108.800 -0.018 0.000 2.475 19 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.321 19 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.321 19 G C 0.309 175.279 174.900 0.117 0.000 0.922 19 G CA 1.111 46.183 45.100 -0.047 0.000 0.843 19 G HN 0.828 nan 8.290 nan 0.000 0.511 20 R N -1.512 119.006 120.500 0.029 0.000 2.674 20 R HA 0.724 5.064 4.340 -0.000 0.000 0.266 20 R C 0.062 176.253 176.300 -0.181 0.000 1.016 20 R CA -0.927 55.085 56.100 -0.146 0.000 1.062 20 R CB 1.089 31.113 30.300 -0.459 0.000 1.142 20 R HN 0.128 nan 8.270 nan 0.000 0.517 21 L N 2.851 123.915 121.223 -0.265 0.000 2.445 21 L HA 0.261 4.601 4.340 -0.000 0.000 0.252 21 L C 0.007 176.707 176.870 -0.282 0.000 1.105 21 L CA -0.390 54.314 54.840 -0.226 0.000 0.943 21 L CB 0.656 42.621 42.059 -0.156 0.000 1.277 21 L HN 0.705 nan 8.230 nan 0.000 0.465 22 Y N 0.070 120.253 120.300 -0.196 0.000 2.193 22 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 22 Y C 2.489 177.982 175.900 -0.678 0.000 1.166 22 Y CA 1.350 59.147 58.100 -0.505 0.000 1.181 22 Y CB -0.071 38.082 38.460 -0.512 0.000 0.976 22 Y HN 0.552 nan 8.280 nan 0.000 0.520 23 Q N -0.492 119.208 119.800 -0.167 0.000 2.170 23 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 23 Q C 2.516 178.527 176.000 0.018 0.000 0.976 23 Q CA 1.243 57.021 55.803 -0.042 0.000 0.858 23 Q CB -0.598 28.165 28.738 0.041 0.000 0.907 23 Q HN 0.409 nan 8.270 nan 0.000 0.433 24 V N 1.066 120.986 119.914 0.011 0.000 2.548 24 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 24 V C 2.050 178.305 176.094 0.269 0.000 1.055 24 V CA 1.466 63.839 62.300 0.123 0.000 1.065 24 V CB -0.339 31.556 31.823 0.120 0.000 0.681 24 V HN 0.357 nan 8.190 nan 0.000 0.462 25 E N -0.580 119.689 120.200 0.115 0.000 2.047 25 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 25 E C 2.218 179.044 176.600 0.377 0.000 0.987 25 E CA 1.413 57.924 56.400 0.185 0.000 0.799 25 E CB -0.184 29.531 29.700 0.025 0.000 0.752 25 E HN 0.628 nan 8.360 nan 0.000 0.449 26 Y N 0.453 120.883 120.300 0.217 0.000 2.293 26 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 26 Y C 2.310 178.297 175.900 0.144 0.000 1.137 26 Y CA 0.447 58.646 58.100 0.165 0.000 1.202 26 Y CB -1.071 37.470 38.460 0.134 0.000 0.990 26 Y HN 0.032 nan 8.280 nan 0.000 0.537 27 A N -0.439 122.552 122.820 0.284 0.000 1.933 27 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 27 A C 2.040 179.684 177.584 0.100 0.000 1.175 27 A CA 1.186 53.304 52.037 0.135 0.000 0.628 27 A CB -1.261 17.768 19.000 0.047 0.000 0.814 27 A HN 0.346 nan 8.150 nan 0.000 0.444 28 F N -0.143 119.871 119.950 0.105 0.000 2.216 28 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 28 F C 2.263 178.113 175.800 0.083 0.000 1.085 28 F CA 1.760 59.810 58.000 0.084 0.000 1.326 28 F CB -0.006 39.039 39.000 0.074 0.000 1.027 28 F HN 0.042 nan 8.300 nan 0.000 0.497 29 K N 0.423 121.004 120.400 0.302 0.000 2.147 29 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 29 K C 2.087 178.759 176.600 0.120 0.000 1.049 29 K CA 1.105 57.507 56.287 0.191 0.000 0.936 29 K CB -0.723 31.880 32.500 0.173 0.000 0.722 29 K HN 0.164 nan 8.250 nan 0.000 0.446 30 A N -0.025 122.859 122.820 0.107 0.000 2.015 30 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 30 A C 2.037 179.646 177.584 0.042 0.000 1.163 30 A CA 1.992 54.065 52.037 0.061 0.000 0.646 30 A CB -1.086 17.945 19.000 0.051 0.000 0.806 30 A HN 0.514 nan 8.150 nan 0.000 0.448 31 T N -2.101 112.478 114.554 0.041 0.000 2.929 31 T HA -0.110 4.240 4.350 -0.000 0.000 0.271 31 T C 1.252 175.964 174.700 0.019 0.000 1.085 31 T CA 1.525 63.636 62.100 0.019 0.000 1.125 31 T CB -0.432 68.441 68.868 0.008 0.000 0.874 31 T HN 0.372 nan 8.240 nan 0.000 0.494 32 N N 0.967 119.687 118.700 0.034 0.000 2.280 32 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 32 N C 1.208 176.719 175.510 0.001 0.000 1.109 32 N CA 0.057 53.117 53.050 0.015 0.000 0.855 32 N CB -0.179 38.328 38.487 0.033 0.000 0.974 32 N HN 0.609 nan 8.380 nan 0.000 0.482 33 Q N 1.064 120.870 119.800 0.009 0.000 2.442 33 Q HA -0.049 4.291 4.340 -0.000 0.000 0.185 33 Q C -0.326 175.668 176.000 -0.009 0.000 0.869 33 Q CA 0.679 56.487 55.803 0.007 0.000 1.064 33 Q CB -0.746 28.004 28.738 0.021 0.000 1.087 33 Q HN 0.312 nan 8.270 nan 0.000 0.532 34 N N -0.618 118.041 118.700 -0.068 0.000 3.503 34 N HA 0.023 4.763 4.740 -0.000 0.000 0.145 34 N C -1.502 173.966 175.510 -0.070 0.000 1.029 34 N CA -0.277 52.744 53.050 -0.049 0.000 2.824 34 N CB 0.320 38.791 38.487 -0.026 0.000 1.282 34 N HN 0.019 nan 8.380 nan 0.000 0.780 35 I N 1.241 121.739 120.570 -0.120 0.000 2.493 35 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 35 I C -0.130 175.931 176.117 -0.094 0.000 0.998 35 I CA -0.509 60.708 61.300 -0.139 0.000 1.137 35 I CB 1.506 39.334 38.000 -0.287 0.000 1.310 35 I HN 0.135 nan 8.210 nan 0.000 0.445 36 N N 3.385 122.049 118.700 -0.061 0.000 2.319 36 N HA 0.634 5.374 4.740 -0.000 0.000 0.305 36 N C -0.760 174.719 175.510 -0.052 0.000 1.103 36 N CA -0.292 52.736 53.050 -0.037 0.000 0.815 36 N CB 2.470 40.960 38.487 0.004 0.000 1.288 36 N HN 0.686 nan 8.380 nan 0.000 0.493 37 S N 0.010 115.683 115.700 -0.045 0.000 2.607 37 S HA 0.818 5.288 4.470 -0.000 0.000 0.273 37 S C -1.213 173.363 174.600 -0.039 0.000 1.148 37 S CA -0.806 57.364 58.200 -0.049 0.000 0.833 37 S CB 1.733 64.903 63.200 -0.051 0.000 1.130 37 S HN 0.455 nan 8.310 nan 0.000 0.470 38 L N -1.842 119.361 121.223 -0.034 0.000 2.540 38 L HA 1.080 5.420 4.340 -0.000 0.000 0.256 38 L C -0.944 175.913 176.870 -0.021 0.000 1.001 38 L CA -0.944 53.879 54.840 -0.029 0.000 0.843 38 L CB 1.238 43.298 42.059 0.002 0.000 1.436 38 L HN 1.281 nan 8.230 nan 0.000 0.410 39 A N 1.186 123.988 122.820 -0.030 0.000 2.414 39 A HA 0.973 5.293 4.320 -0.000 0.000 0.306 39 A C -0.797 176.779 177.584 -0.014 0.000 1.054 39 A CA -0.114 51.914 52.037 -0.016 0.000 0.724 39 A CB 1.881 20.866 19.000 -0.026 0.000 1.267 39 A HN 1.990 nan 8.150 nan 0.000 0.418 40 V N -0.854 119.054 119.914 -0.010 0.000 3.078 40 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 40 V C -0.685 175.377 176.094 -0.054 0.000 1.138 40 V CA -1.206 61.064 62.300 -0.050 0.000 1.007 40 V CB 1.897 33.666 31.823 -0.091 0.000 1.045 40 V HN 0.896 nan 8.190 nan 0.000 0.432 41 R N 1.358 121.809 120.500 -0.083 0.000 2.387 41 R HA 0.695 5.035 4.340 -0.000 0.000 0.314 41 R C 0.405 176.655 176.300 -0.083 0.000 0.958 41 R CA -0.097 55.971 56.100 -0.054 0.000 0.846 41 R CB 2.018 32.299 30.300 -0.030 0.000 1.147 41 R HN 1.131 nan 8.270 nan 0.000 0.447 42 G N 0.968 109.743 108.800 -0.041 0.000 2.510 42 G HA2 0.029 3.989 3.960 -0.000 0.000 0.280 42 G HA3 0.029 3.989 3.960 -0.000 0.000 0.280 42 G C 0.380 175.273 174.900 -0.012 0.000 1.386 42 G CA -0.402 44.678 45.100 -0.034 0.000 1.047 42 G HN 0.529 nan 8.290 nan 0.000 0.527 43 K N -0.849 119.555 120.400 0.006 0.000 2.155 43 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 43 K C 0.387 177.006 176.600 0.033 0.000 1.052 43 K CA 1.656 57.953 56.287 0.015 0.000 0.948 43 K CB 0.186 32.698 32.500 0.020 0.000 0.728 43 K HN 0.568 nan 8.250 nan 0.000 0.448 44 D N -0.944 119.487 120.400 0.052 0.000 2.996 44 D HA 0.070 4.710 4.640 -0.000 0.000 0.343 44 D C -0.563 175.785 176.300 0.080 0.000 1.574 44 D CA -0.617 53.421 54.000 0.064 0.000 0.773 44 D CB -0.932 39.910 40.800 0.070 0.000 1.241 44 D HN 0.194 nan 8.370 nan 0.000 0.469 45 C N -1.705 117.637 119.300 0.070 0.000 3.311 45 C HA 0.938 5.398 4.460 -0.000 0.000 0.325 45 C C -0.820 174.192 174.990 0.038 0.000 1.352 45 C CA -0.488 58.568 59.018 0.064 0.000 1.308 45 C CB 1.549 29.359 27.740 0.117 0.000 1.619 45 C HN 0.147 nan 8.230 nan 0.000 0.469 46 T N 1.385 115.949 114.554 0.017 0.000 2.886 46 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 46 T C -0.761 173.937 174.700 -0.003 0.000 1.012 46 T CA -0.375 61.738 62.100 0.021 0.000 0.982 46 T CB 1.625 70.525 68.868 0.052 0.000 1.018 46 T HN 0.875 nan 8.240 nan 0.000 0.451 47 V N 3.068 122.986 119.914 0.006 0.000 2.680 47 V HA 0.767 4.887 4.120 -0.000 0.000 0.309 47 V C -0.467 175.637 176.094 0.016 0.000 1.052 47 V CA -0.924 61.374 62.300 -0.003 0.000 0.908 47 V CB 1.991 33.835 31.823 0.035 0.000 1.001 47 V HN 0.822 nan 8.190 nan 0.000 0.431 48 V N 2.384 122.306 119.914 0.013 0.000 2.482 48 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 48 V C -0.869 175.224 176.094 -0.003 0.000 1.026 48 V CA -0.620 61.691 62.300 0.019 0.000 0.856 48 V CB 1.361 33.214 31.823 0.049 0.000 1.001 48 V HN 0.576 nan 8.190 nan 0.000 0.424 49 I N 3.702 124.263 120.570 -0.016 0.000 2.460 49 I HA 0.813 4.983 4.170 -0.000 0.000 0.298 49 I C 0.323 176.398 176.117 -0.070 0.000 0.989 49 I CA 0.324 61.594 61.300 -0.051 0.000 1.173 49 I CB 1.952 39.918 38.000 -0.057 0.000 1.338 49 I HN 0.923 nan 8.210 nan 0.000 0.456 50 S N 4.685 120.324 115.700 -0.101 0.000 2.533 50 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 50 S C -1.139 173.375 174.600 -0.143 0.000 1.143 50 S CA -0.768 57.373 58.200 -0.099 0.000 0.891 50 S CB 1.009 64.179 63.200 -0.049 0.000 1.105 50 S HN 0.550 nan 8.310 nan 0.000 0.468 51 Q N 2.292 122.006 119.800 -0.143 0.000 2.364 51 Q HA 0.254 4.594 4.340 -0.000 0.000 0.267 51 Q C -0.489 175.463 176.000 -0.080 0.000 0.999 51 Q CA 0.204 55.925 55.803 -0.135 0.000 0.886 51 Q CB 0.714 29.417 28.738 -0.059 0.000 1.243 51 Q HN 0.471 nan 8.270 nan 0.000 0.415 52 K N 2.774 123.144 120.400 -0.049 0.000 2.483 52 K HA 0.273 4.593 4.320 -0.000 0.000 0.256 52 K C -1.276 175.337 176.600 0.021 0.000 0.961 52 K CA -0.446 55.841 56.287 -0.001 0.000 0.873 52 K CB 0.692 33.193 32.500 0.001 0.000 1.107 52 K HN 0.347 nan 8.250 nan 0.000 0.432 53 K N 3.309 123.725 120.400 0.027 0.000 2.394 53 K HA 0.320 4.640 4.320 -0.000 0.000 0.260 53 K C -1.017 175.610 176.600 0.045 0.000 0.967 53 K CA -0.890 55.417 56.287 0.034 0.000 0.855 53 K CB 2.211 34.724 32.500 0.021 0.000 1.101 53 K HN 0.223 nan 8.250 nan 0.000 0.433 54 V N 5.194 125.132 119.914 0.040 0.000 2.266 54 V HA 0.115 4.235 4.120 -0.000 0.000 0.271 54 V C -0.983 175.130 176.094 0.031 0.000 1.032 54 V CA -1.113 61.210 62.300 0.038 0.000 0.806 54 V CB 0.570 32.412 31.823 0.032 0.000 1.052 54 V HN 0.794 nan 8.190 nan 0.000 0.449 55 P HA -0.062 nan 4.420 nan 0.000 0.214 55 P C 0.364 177.676 177.300 0.020 0.000 1.162 55 P CA 0.765 63.879 63.100 0.024 0.000 0.879 55 P CB 0.451 32.165 31.700 0.024 0.000 0.786 56 D N 0.243 120.656 120.400 0.020 0.000 2.382 56 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 56 D C 1.028 177.337 176.300 0.015 0.000 1.120 56 D CA 0.015 54.025 54.000 0.016 0.000 0.890 56 D CB 1.138 41.947 40.800 0.016 0.000 1.201 56 D HN 0.019 nan 8.370 nan 0.000 0.433 57 K N 2.679 123.086 120.400 0.012 0.000 2.365 57 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 57 K C 1.534 178.139 176.600 0.009 0.000 1.042 57 K CA 0.268 56.562 56.287 0.011 0.000 0.987 57 K CB 0.443 32.949 32.500 0.009 0.000 0.779 57 K HN 0.413 nan 8.250 nan 0.000 0.484 58 L N 1.247 122.475 121.223 0.009 0.000 2.599 58 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 58 L C 0.713 177.587 176.870 0.007 0.000 1.141 58 L CA 0.018 54.862 54.840 0.007 0.000 0.877 58 L CB -0.084 41.978 42.059 0.006 0.000 1.009 58 L HN 0.087 nan 8.230 nan 0.000 0.447 59 L N 0.074 121.302 121.223 0.008 0.000 2.418 59 L HA 0.132 4.472 4.340 -0.000 0.000 0.265 59 L C 0.229 177.103 176.870 0.005 0.000 1.143 59 L CA -0.293 54.551 54.840 0.008 0.000 0.809 59 L CB 0.722 42.788 42.059 0.012 0.000 1.124 59 L HN -0.084 nan 8.230 nan 0.000 0.456 60 D N 3.188 123.589 120.400 0.002 0.000 2.479 60 D HA 0.187 4.827 4.640 -0.000 0.000 0.218 60 D C -1.685 174.614 176.300 -0.002 0.000 1.131 60 D CA -2.167 51.832 54.000 -0.000 0.000 0.916 60 D CB 1.266 42.064 40.800 -0.004 0.000 1.022 60 D HN 0.131 nan 8.370 nan 0.000 0.515 61 P HA -0.242 nan 4.420 nan 0.000 0.221 61 P C 1.256 178.553 177.300 -0.005 0.000 1.153 61 P CA 1.905 65.007 63.100 0.004 0.000 0.858 61 P CB -0.002 31.702 31.700 0.007 0.000 0.783 62 T N -5.102 109.447 114.554 -0.008 0.000 3.007 62 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 62 T C 1.432 176.114 174.700 -0.030 0.000 1.107 62 T CA 1.594 63.684 62.100 -0.016 0.000 1.118 62 T CB -1.348 67.513 68.868 -0.012 0.000 0.889 62 T HN 0.252 nan 8.240 nan 0.000 0.506 63 T N -0.807 113.729 114.554 -0.031 0.000 3.105 63 T HA 0.388 4.738 4.350 -0.000 0.000 0.253 63 T C 0.272 174.930 174.700 -0.070 0.000 1.047 63 T CA -0.499 61.572 62.100 -0.048 0.000 0.944 63 T CB -0.192 68.655 68.868 -0.035 0.000 1.016 63 T HN 0.188 nan 8.240 nan 0.000 0.544 64 V N 2.221 122.103 119.914 -0.053 0.000 2.304 64 V HA 0.667 4.787 4.120 -0.000 0.000 0.269 64 V C -0.085 175.971 176.094 -0.064 0.000 1.036 64 V CA -0.382 61.888 62.300 -0.049 0.000 0.840 64 V CB 0.438 32.271 31.823 0.017 0.000 1.036 64 V HN 0.515 nan 8.190 nan 0.000 0.466 65 S N 3.606 119.192 115.700 -0.190 0.000 2.556 65 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 65 S C -0.912 173.423 174.600 -0.442 0.000 1.135 65 S CA -0.353 57.721 58.200 -0.210 0.000 0.858 65 S CB 1.496 64.535 63.200 -0.268 0.000 1.114 65 S HN 0.506 nan 8.310 nan 0.000 0.468 66 Y N 2.165 122.322 120.300 -0.238 0.000 2.682 66 Y HA 0.529 5.079 4.550 -0.000 0.000 0.251 66 Y C -0.022 175.770 175.900 -0.180 0.000 1.172 66 Y CA -0.228 57.777 58.100 -0.158 0.000 1.186 66 Y CB 0.584 39.035 38.460 -0.015 0.000 1.216 66 Y HN 0.433 nan 8.280 nan 0.000 0.540 67 I N 0.549 120.948 120.570 -0.285 0.000 2.441 67 I HA 0.366 4.536 4.170 -0.000 0.000 0.295 67 I C -1.036 174.850 176.117 -0.386 0.000 0.994 67 I CA -0.653 60.571 61.300 -0.127 0.000 1.144 67 I CB 1.588 39.592 38.000 0.006 0.000 1.314 67 I HN -0.130 nan 8.210 nan 0.000 0.445 68 F N 3.473 123.426 119.950 0.005 0.000 2.563 68 F HA 0.394 4.921 4.527 -0.000 0.000 0.316 68 F C -0.235 175.546 175.800 -0.031 0.000 1.076 68 F CA -0.729 57.269 58.000 -0.004 0.000 0.921 68 F CB 1.648 40.622 39.000 -0.044 0.000 1.209 68 F HN 0.263 nan 8.300 nan 0.000 0.462 69 C N 4.343 123.784 119.300 0.235 0.000 2.168 69 C HA 0.304 4.764 4.460 -0.000 0.000 0.333 69 C C 1.778 176.825 174.990 0.095 0.000 1.106 69 C CA -0.586 58.533 59.018 0.168 0.000 1.574 69 C CB -1.187 26.715 27.740 0.270 0.000 2.055 69 C HN 0.631 nan 8.230 nan 0.000 0.473 70 I N 2.287 122.858 120.570 0.001 0.000 2.286 70 I HA -0.021 4.149 4.170 -0.000 0.000 0.245 70 I C 1.507 177.633 176.117 0.015 0.000 1.104 70 I CA 1.377 62.686 61.300 0.015 0.000 1.397 70 I CB -0.925 37.084 38.000 0.014 0.000 1.072 70 I HN 0.742 nan 8.210 nan 0.000 0.417 71 S N -0.949 114.759 115.700 0.014 0.000 2.672 71 S HA 0.411 4.881 4.470 -0.000 0.000 0.271 71 S C 0.558 175.204 174.600 0.078 0.000 1.171 71 S CA -0.744 57.477 58.200 0.034 0.000 0.817 71 S CB 2.170 65.370 63.200 -0.000 0.000 1.150 71 S HN 0.004 nan 8.310 nan 0.000 0.478 72 R N 0.799 121.347 120.500 0.080 0.000 2.139 72 R HA -0.082 4.258 4.340 -0.000 0.000 0.243 72 R C 1.830 178.211 176.300 0.135 0.000 1.145 72 R CA 2.969 59.134 56.100 0.107 0.000 0.976 72 R CB -1.189 29.160 30.300 0.082 0.000 0.866 72 R HN 0.905 nan 8.270 nan 0.000 0.449 73 T N -3.586 111.027 114.554 0.098 0.000 2.969 73 T HA 0.358 4.708 4.350 -0.000 0.000 0.250 73 T C 0.825 175.570 174.700 0.075 0.000 1.021 73 T CA -0.256 61.907 62.100 0.104 0.000 1.003 73 T CB 0.197 69.104 68.868 0.066 0.000 1.040 73 T HN 0.040 nan 8.240 nan 0.000 0.492 74 I N 2.076 122.640 120.570 -0.009 0.000 2.359 74 I HA 0.625 4.795 4.170 -0.000 0.000 0.294 74 I C 0.449 176.326 176.117 -0.400 0.000 0.987 74 I CA -1.042 60.189 61.300 -0.115 0.000 1.225 74 I CB 1.662 39.613 38.000 -0.081 0.000 1.366 74 I HN 0.269 nan 8.210 nan 0.000 0.466 75 G N 6.262 114.602 108.800 -0.767 0.000 2.448 75 G HA2 0.720 4.680 3.960 -0.000 0.000 0.324 75 G HA3 0.720 4.680 3.960 -0.000 0.000 0.324 75 G C -1.153 173.400 174.900 -0.578 0.000 1.203 75 G CA -0.602 43.536 45.100 -1.604 0.000 0.954 75 G HN 0.549 nan 8.290 nan 0.000 0.480 76 M N 2.924 122.304 119.600 -0.367 0.000 2.213 76 M HA 0.540 5.020 4.480 -0.000 0.000 0.286 76 M C -1.712 174.564 176.300 -0.039 0.000 1.008 76 M CA -0.846 54.317 55.300 -0.229 0.000 0.937 76 M CB 2.119 34.567 32.600 -0.253 0.000 1.600 76 M HN 0.463 nan 8.290 nan 0.000 0.450 77 V N 6.253 126.117 119.914 -0.083 0.000 2.483 77 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 77 V C -1.238 174.864 176.094 0.012 0.000 1.035 77 V CA -0.297 62.025 62.300 0.037 0.000 0.896 77 V CB 1.959 33.789 31.823 0.011 0.000 0.986 77 V HN 0.726 nan 8.190 nan 0.000 0.447 78 V N 5.741 125.750 119.914 0.159 0.000 2.555 78 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 78 V C -0.313 175.861 176.094 0.134 0.000 1.038 78 V CA -0.767 61.608 62.300 0.125 0.000 0.887 78 V CB 1.938 33.884 31.823 0.205 0.000 0.991 78 V HN 0.953 nan 8.190 nan 0.000 0.434 79 N N 2.840 121.562 118.700 0.037 0.000 2.501 79 N HA 0.740 5.480 4.740 -0.000 0.000 0.245 79 N C 0.061 175.579 175.510 0.013 0.000 0.974 79 N CA 0.333 53.378 53.050 -0.009 0.000 0.941 79 N CB 1.569 40.039 38.487 -0.028 0.000 1.122 79 N HN 1.161 nan 8.380 nan 0.000 0.507 80 G N 2.030 110.851 108.800 0.034 0.000 2.352 80 G HA2 0.048 4.008 3.960 -0.000 0.000 0.302 80 G HA3 0.048 4.008 3.960 -0.000 0.000 0.302 80 G C -3.192 171.802 174.900 0.157 0.000 1.370 80 G CA -1.055 44.081 45.100 0.060 0.000 0.918 80 G HN 0.185 nan 8.290 nan 0.000 0.610 81 P HA 0.156 nan 4.420 nan 0.000 0.264 81 P C 1.076 178.489 177.300 0.189 0.000 1.179 81 P CA -0.279 62.913 63.100 0.152 0.000 0.763 81 P CB 0.676 32.422 31.700 0.076 0.000 0.806 82 I N 7.061 127.747 120.570 0.193 0.000 2.226 82 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 82 I C -0.801 175.333 176.117 0.028 0.000 1.100 82 I CA 1.531 62.864 61.300 0.055 0.000 1.374 82 I CB -1.284 36.662 38.000 -0.091 0.000 1.057 82 I HN 0.443 nan 8.210 nan 0.000 0.413 83 P HA -0.153 nan 4.420 nan 0.000 0.217 83 P C 0.953 178.244 177.300 -0.015 0.000 1.150 83 P CA 1.659 64.759 63.100 0.000 0.000 0.832 83 P CB -0.073 31.627 31.700 -0.000 0.000 0.787 84 D N -0.085 120.312 120.400 -0.006 0.000 2.183 84 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 84 D C 2.208 178.482 176.300 -0.044 0.000 0.969 84 D CA 1.282 55.266 54.000 -0.027 0.000 0.842 84 D CB -0.742 40.048 40.800 -0.016 0.000 0.957 84 D HN 0.087 nan 8.370 nan 0.000 0.484 85 A N 0.638 123.448 122.820 -0.017 0.000 1.933 85 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 85 A C 2.119 179.548 177.584 -0.259 0.000 1.175 85 A CA 1.115 53.111 52.037 -0.068 0.000 0.628 85 A CB -0.334 18.730 19.000 0.108 0.000 0.814 85 A HN 0.103 nan 8.150 nan 0.000 0.444 86 R N -0.782 119.633 120.500 -0.142 0.000 2.148 86 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 86 R C 2.084 178.283 176.300 -0.168 0.000 1.088 86 R CA 1.247 57.243 56.100 -0.172 0.000 0.985 86 R CB -0.363 29.930 30.300 -0.011 0.000 0.880 86 R HN 0.811 nan 8.270 nan 0.000 0.451 87 N N 0.647 119.274 118.700 -0.120 0.000 2.171 87 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 87 N C 1.750 177.197 175.510 -0.106 0.000 1.021 87 N CA 1.146 54.142 53.050 -0.091 0.000 0.854 87 N CB 0.002 38.447 38.487 -0.071 0.000 0.994 87 N HN 0.157 nan 8.380 nan 0.000 0.426 88 A N 0.357 123.097 122.820 -0.133 0.000 1.969 88 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 88 A C 2.303 179.777 177.584 -0.184 0.000 1.169 88 A CA 1.460 53.427 52.037 -0.117 0.000 0.635 88 A CB -0.960 17.975 19.000 -0.108 0.000 0.810 88 A HN 0.506 nan 8.150 nan 0.000 0.445 89 A N -0.274 122.322 122.820 -0.373 0.000 1.855 89 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 89 A C 2.106 179.570 177.584 -0.201 0.000 1.191 89 A CA 1.655 53.418 52.037 -0.457 0.000 0.613 89 A CB -0.710 17.684 19.000 -1.011 0.000 0.829 89 A HN 0.661 nan 8.150 nan 0.000 0.442 90 L N -0.265 120.866 121.223 -0.154 0.000 2.012 90 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 90 L C 2.404 179.243 176.870 -0.052 0.000 1.073 90 L CA 2.563 57.359 54.840 -0.073 0.000 0.748 90 L CB -0.663 41.363 42.059 -0.055 0.000 0.891 90 L HN 0.390 nan 8.230 nan 0.000 0.431 91 R N 0.079 120.548 120.500 -0.051 0.000 2.081 91 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 91 R C 2.157 178.440 176.300 -0.028 0.000 1.131 91 R CA 1.752 57.836 56.100 -0.028 0.000 0.960 91 R CB -1.036 29.257 30.300 -0.011 0.000 0.856 91 R HN 0.499 nan 8.270 nan 0.000 0.436 92 A N 0.551 123.353 122.820 -0.029 0.000 1.902 92 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 92 A C 2.015 179.579 177.584 -0.033 0.000 1.181 92 A CA 1.753 53.776 52.037 -0.023 0.000 0.623 92 A CB -0.405 18.630 19.000 0.057 0.000 0.818 92 A HN 0.392 nan 8.150 nan 0.000 0.443 93 K N -0.325 120.060 120.400 -0.025 0.000 2.097 93 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 93 K C 2.298 178.890 176.600 -0.013 0.000 1.049 93 K CA 1.092 57.371 56.287 -0.014 0.000 0.933 93 K CB -0.296 32.202 32.500 -0.004 0.000 0.717 93 K HN 0.448 nan 8.250 nan 0.000 0.442 94 A N 1.625 124.436 122.820 -0.016 0.000 1.873 94 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 94 A C 1.941 179.523 177.584 -0.004 0.000 1.186 94 A CA 1.325 53.355 52.037 -0.013 0.000 0.616 94 A CB -0.265 18.726 19.000 -0.016 0.000 0.823 94 A HN 0.150 nan 8.150 nan 0.000 0.442 95 E N 0.044 120.237 120.200 -0.011 0.000 2.077 95 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 95 E C 2.288 178.901 176.600 0.022 0.000 0.989 95 E CA 1.296 57.696 56.400 0.001 0.000 0.800 95 E CB -0.518 29.160 29.700 -0.037 0.000 0.746 95 E HN 0.584 nan 8.360 nan 0.000 0.452 96 A N 1.260 124.067 122.820 -0.022 0.000 1.929 96 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 96 A C 2.383 179.990 177.584 0.038 0.000 1.176 96 A CA 1.625 53.642 52.037 -0.034 0.000 0.628 96 A CB -0.359 18.594 19.000 -0.078 0.000 0.816 96 A HN 0.254 nan 8.150 nan 0.000 0.444 97 A N -0.297 122.543 122.820 0.034 0.000 1.898 97 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 97 A C 2.047 179.680 177.584 0.081 0.000 1.181 97 A CA 1.645 53.710 52.037 0.047 0.000 0.620 97 A CB -0.459 18.550 19.000 0.015 0.000 0.819 97 A HN 0.639 nan 8.150 nan 0.000 0.442 98 E N -1.285 118.958 120.200 0.072 0.000 2.106 98 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 98 E C 1.776 178.432 176.600 0.094 0.000 0.984 98 E CA 1.100 57.548 56.400 0.082 0.000 0.806 98 E CB -0.254 29.468 29.700 0.037 0.000 0.750 98 E HN 0.543 nan 8.360 nan 0.000 0.458 99 F N 2.010 121.940 119.950 -0.033 0.000 2.095 99 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 99 F C 2.463 178.219 175.800 -0.073 0.000 1.104 99 F CA 2.006 59.994 58.000 -0.020 0.000 1.232 99 F CB -0.294 38.690 39.000 -0.027 0.000 0.987 99 F HN -0.037 nan 8.300 nan 0.000 0.475 100 R N -0.366 120.304 120.500 0.284 0.000 2.091 100 R HA -0.252 4.088 4.340 -0.000 0.000 0.238 100 R C 2.202 178.525 176.300 0.038 0.000 1.136 100 R CA 2.168 58.364 56.100 0.159 0.000 0.959 100 R CB -1.688 28.695 30.300 0.139 0.000 0.856 100 R HN 0.499 nan 8.270 nan 0.000 0.437 101 Y N 0.947 121.206 120.300 -0.069 0.000 2.145 101 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 101 Y C 1.544 177.323 175.900 -0.201 0.000 1.145 101 Y CA 2.109 60.145 58.100 -0.107 0.000 1.148 101 Y CB -0.027 38.375 38.460 -0.096 0.000 0.981 101 Y HN 0.065 nan 8.280 nan 0.000 0.507 102 K N -1.518 118.590 120.400 -0.487 0.000 2.116 102 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 102 K C 1.112 177.214 176.600 -0.829 0.000 1.052 102 K CA 1.433 57.238 56.287 -0.802 0.000 0.952 102 K CB -0.157 31.735 32.500 -1.014 0.000 0.729 102 K HN 0.332 nan 8.250 nan 0.000 0.446 103 Y N -0.795 119.245 120.300 -0.433 0.000 2.467 103 Y HA 0.255 4.805 4.550 -0.000 0.000 0.250 103 Y C 1.364 177.184 175.900 -0.134 0.000 1.155 103 Y CA -0.034 57.830 58.100 -0.394 0.000 1.249 103 Y CB 0.835 38.802 38.460 -0.820 0.000 1.146 103 Y HN 0.207 nan 8.280 nan 0.000 0.524 104 G N 0.088 108.882 108.800 -0.011 0.000 2.179 104 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 104 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 104 G C -0.144 174.912 174.900 0.259 0.000 0.977 104 G CA 0.545 45.708 45.100 0.104 0.000 0.641 104 G HN 0.546 nan 8.290 nan 0.000 0.533 105 Y N -1.410 118.991 120.300 0.169 0.000 2.625 105 Y HA 0.683 5.233 4.550 -0.000 0.000 0.338 105 Y C -0.617 175.461 175.900 0.297 0.000 1.123 105 Y CA -1.750 56.467 58.100 0.194 0.000 1.046 105 Y CB 0.609 39.169 38.460 0.165 0.000 1.299 105 Y HN -0.029 nan 8.280 nan 0.000 0.464 106 D N 2.977 123.511 120.400 0.224 0.000 2.458 106 D HA 0.042 4.682 4.640 -0.000 0.000 0.243 106 D C -0.152 176.041 176.300 -0.179 0.000 1.146 106 D CA 0.472 54.507 54.000 0.057 0.000 0.877 106 D CB 0.926 41.769 40.800 0.072 0.000 1.176 106 D HN 0.816 nan 8.370 nan 0.000 0.461 107 M N 3.843 123.160 119.600 -0.471 0.000 2.303 107 M HA 0.141 4.621 4.480 -0.000 0.000 0.350 107 M C -2.372 173.563 176.300 -0.608 0.000 1.518 107 M CA -0.751 53.850 55.300 -1.164 0.000 1.070 107 M CB 0.622 32.580 32.600 -1.070 0.000 1.910 107 M HN -0.006 nan 8.290 nan 0.000 0.458 108 P HA 0.038 nan 4.420 nan 0.000 0.271 108 P C 0.304 177.404 177.300 -0.334 0.000 1.216 108 P CA -0.453 62.481 63.100 -0.277 0.000 0.776 108 P CB 0.733 32.327 31.700 -0.177 0.000 0.881 109 C N 3.256 122.420 119.300 -0.227 0.000 2.376 109 C HA -0.215 4.245 4.460 -0.000 0.000 0.275 109 C C 2.323 177.083 174.990 -0.383 0.000 1.200 109 C CA 2.156 61.043 59.018 -0.218 0.000 1.756 109 C CB -1.578 26.159 27.740 -0.005 0.000 2.050 109 C HN 0.734 nan 8.230 nan 0.000 0.460 110 D N 0.538 120.606 120.400 -0.553 0.000 2.117 110 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 110 D C 2.144 178.107 176.300 -0.562 0.000 0.987 110 D CA 1.890 55.322 54.000 -0.947 0.000 0.829 110 D CB -0.935 39.085 40.800 -1.299 0.000 0.961 110 D HN 0.456 nan 8.370 nan 0.000 0.460 111 V N 1.007 120.651 119.914 -0.450 0.000 2.295 111 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 111 V C 2.673 178.493 176.094 -0.456 0.000 1.049 111 V CA 1.433 63.501 62.300 -0.386 0.000 1.024 111 V CB -0.707 30.914 31.823 -0.336 0.000 0.648 111 V HN 0.160 nan 8.190 nan 0.000 0.447 112 L N 1.153 122.055 121.223 -0.534 0.000 2.079 112 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 112 L C 2.411 178.841 176.870 -0.733 0.000 1.081 112 L CA 2.405 56.888 54.840 -0.595 0.000 0.752 112 L CB -1.031 40.627 42.059 -0.668 0.000 0.896 112 L HN 0.211 nan 8.230 nan 0.000 0.433 113 A N -0.370 121.970 122.820 -0.800 0.000 1.902 113 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 113 A C 2.481 179.659 177.584 -0.676 0.000 1.181 113 A CA 2.022 53.681 52.037 -0.629 0.000 0.623 113 A CB -0.680 18.225 19.000 -0.159 0.000 0.818 113 A HN 0.553 nan 8.150 nan 0.000 0.443 114 K N -0.590 119.269 120.400 -0.902 0.000 2.057 114 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 114 K C 2.283 178.586 176.600 -0.496 0.000 1.049 114 K CA 1.686 57.388 56.287 -0.975 0.000 0.931 114 K CB -0.170 31.917 32.500 -0.687 0.000 0.714 114 K HN 0.317 nan 8.250 nan 0.000 0.440 115 R N 0.182 120.457 120.500 -0.375 0.000 2.081 115 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 115 R C 2.203 178.377 176.300 -0.209 0.000 1.131 115 R CA 1.662 57.620 56.100 -0.237 0.000 0.960 115 R CB -0.139 30.047 30.300 -0.189 0.000 0.856 115 R HN 0.214 nan 8.270 nan 0.000 0.436 116 M N -0.254 119.209 119.600 -0.229 0.000 2.254 116 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 116 M C 2.237 178.469 176.300 -0.112 0.000 1.066 116 M CA 1.587 56.814 55.300 -0.121 0.000 1.123 116 M CB -1.028 31.562 32.600 -0.017 0.000 1.388 116 M HN 0.336 nan 8.290 nan 0.000 0.425 117 A N 0.645 123.368 122.820 -0.161 0.000 1.930 117 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 117 A C 2.023 179.533 177.584 -0.124 0.000 1.175 117 A CA 1.852 53.827 52.037 -0.104 0.000 0.627 117 A CB -1.052 17.867 19.000 -0.135 0.000 0.815 117 A HN 0.614 nan 8.150 nan 0.000 0.443 118 N N -0.518 118.083 118.700 -0.166 0.000 2.142 118 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 118 N C 1.481 176.869 175.510 -0.204 0.000 1.023 118 N CA 0.967 53.929 53.050 -0.147 0.000 0.852 118 N CB -0.157 38.251 38.487 -0.131 0.000 0.998 118 N HN 0.245 nan 8.380 nan 0.000 0.424 119 L N 1.030 122.111 121.223 -0.237 0.000 2.046 119 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 119 L C 2.315 178.719 176.870 -0.776 0.000 1.077 119 L CA 1.526 56.141 54.840 -0.376 0.000 0.747 119 L CB -1.038 40.883 42.059 -0.230 0.000 0.896 119 L HN 0.050 nan 8.230 nan 0.000 0.432 120 S N -1.135 114.256 115.700 -0.516 0.000 2.368 120 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 120 S C 1.860 176.239 174.600 -0.368 0.000 1.030 120 S CA 0.981 58.898 58.200 -0.472 0.000 0.999 120 S CB -0.247 62.879 63.200 -0.123 0.000 0.844 120 S HN 0.476 nan 8.310 nan 0.000 0.459 121 Q N 0.874 120.540 119.800 -0.224 0.000 2.152 121 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 121 Q C 2.002 177.911 176.000 -0.152 0.000 0.985 121 Q CA 1.424 57.156 55.803 -0.119 0.000 0.863 121 Q CB -0.428 28.271 28.738 -0.064 0.000 0.904 121 Q HN 0.540 nan 8.270 nan 0.000 0.422 122 I N 0.210 120.620 120.570 -0.267 0.000 2.226 122 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 122 I C 1.772 177.849 176.117 -0.067 0.000 1.100 122 I CA 1.074 62.267 61.300 -0.177 0.000 1.374 122 I CB -0.405 37.480 38.000 -0.192 0.000 1.057 122 I HN 0.167 nan 8.210 nan 0.000 0.413 123 Y N -0.295 119.965 120.300 -0.068 0.000 2.497 123 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 123 Y C 2.716 178.570 175.900 -0.076 0.000 1.137 123 Y CA 0.698 58.737 58.100 -0.101 0.000 1.285 123 Y CB -1.916 36.482 38.460 -0.104 0.000 0.991 123 Y HN 0.103 nan 8.280 nan 0.000 0.556 124 T N -0.681 113.899 114.554 0.044 0.000 2.951 124 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 124 T C 1.873 176.543 174.700 -0.050 0.000 1.073 124 T CA 1.412 63.510 62.100 -0.004 0.000 1.134 124 T CB 0.054 68.916 68.868 -0.009 0.000 0.884 124 T HN 0.424 nan 8.240 nan 0.000 0.479 125 Q N -0.364 119.418 119.800 -0.030 0.000 2.442 125 Q HA 0.185 4.525 4.340 -0.000 0.000 0.228 125 Q C 0.348 176.350 176.000 0.003 0.000 0.902 125 Q CA 0.020 55.801 55.803 -0.037 0.000 0.933 125 Q CB 0.601 29.330 28.738 -0.015 0.000 1.071 125 Q HN 0.234 nan 8.270 nan 0.000 0.562 126 R N 0.072 120.599 120.500 0.044 0.000 2.254 126 R HA 0.344 4.684 4.340 -0.000 0.000 0.318 126 R C 0.457 176.804 176.300 0.080 0.000 1.031 126 R CA 0.294 56.455 56.100 0.101 0.000 0.905 126 R CB 1.321 31.727 30.300 0.176 0.000 1.050 126 R HN 0.189 nan 8.270 nan 0.000 0.456 127 A N 3.536 126.422 122.820 0.111 0.000 1.930 127 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 127 A C 1.808 179.453 177.584 0.102 0.000 1.175 127 A CA 1.195 53.283 52.037 0.086 0.000 0.627 127 A CB -0.563 18.485 19.000 0.080 0.000 0.815 127 A HN 0.918 nan 8.150 nan 0.000 0.443 128 Y N -2.214 118.088 120.300 0.004 0.000 2.439 128 Y HA 0.278 4.828 4.550 -0.000 0.000 0.292 128 Y C 0.690 176.574 175.900 -0.026 0.000 1.130 128 Y CA -0.000 58.093 58.100 -0.010 0.000 1.254 128 Y CB -0.099 38.355 38.460 -0.010 0.000 1.000 128 Y HN 0.068 nan 8.280 nan 0.000 0.554 129 M N 3.408 122.616 119.600 -0.654 0.000 2.209 129 M HA 0.285 4.765 4.480 -0.000 0.000 0.355 129 M C -0.169 175.942 176.300 -0.315 0.000 1.171 129 M CA -0.546 54.373 55.300 -0.634 0.000 1.069 129 M CB 1.429 33.655 32.600 -0.624 0.000 1.622 129 M HN 0.396 nan 8.290 nan 0.000 0.459 130 R N 3.291 123.600 120.500 -0.318 0.000 2.500 130 R HA 0.757 5.097 4.340 -0.000 0.000 0.277 130 R C -2.778 173.406 176.300 -0.194 0.000 1.026 130 R CA -1.412 54.583 56.100 -0.175 0.000 1.058 130 R CB 0.007 30.231 30.300 -0.127 0.000 1.078 130 R HN 0.254 nan 8.270 nan 0.000 0.509 131 P HA 0.093 nan 4.420 nan 0.000 0.274 131 P C -0.826 176.465 177.300 -0.015 0.000 1.246 131 P CA -0.437 62.705 63.100 0.070 0.000 0.795 131 P CB 0.545 32.291 31.700 0.076 0.000 1.006 132 L N 0.852 122.093 121.223 0.029 0.000 2.312 132 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 132 L C 1.399 178.249 176.870 -0.034 0.000 1.070 132 L CA -0.407 54.421 54.840 -0.020 0.000 0.805 132 L CB 0.765 42.827 42.059 0.004 0.000 1.174 132 L HN 0.494 nan 8.230 nan 0.000 0.434 133 G N 3.628 112.409 108.800 -0.032 0.000 3.316 133 G HA2 0.406 4.366 3.960 -0.000 0.000 0.255 133 G HA3 0.406 4.366 3.960 -0.000 0.000 0.255 133 G C -0.205 174.668 174.900 -0.045 0.000 0.880 133 G CA -0.008 45.069 45.100 -0.038 0.000 1.956 133 G HN 0.415 nan 8.290 nan 0.000 0.634 134 V N -1.521 118.345 119.914 -0.080 0.000 3.147 134 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 134 V C -0.796 175.240 176.094 -0.097 0.000 1.209 134 V CA -1.552 60.712 62.300 -0.061 0.000 1.023 134 V CB 2.070 33.878 31.823 -0.026 0.000 1.059 134 V HN 0.120 nan 8.190 nan 0.000 0.435 135 I N 2.714 123.245 120.570 -0.065 0.000 2.418 135 I HA 0.506 4.676 4.170 -0.000 0.000 0.287 135 I C -0.916 175.160 176.117 -0.067 0.000 1.008 135 I CA -0.570 60.700 61.300 -0.051 0.000 1.104 135 I CB 1.892 39.882 38.000 -0.016 0.000 1.264 135 I HN 0.495 nan 8.210 nan 0.000 0.438 136 L N 5.928 127.097 121.223 -0.091 0.000 2.282 136 L HA 0.513 4.853 4.340 -0.000 0.000 0.288 136 L C -0.233 176.439 176.870 -0.330 0.000 1.033 136 L CA -0.417 54.252 54.840 -0.285 0.000 0.807 136 L CB 1.415 43.245 42.059 -0.382 0.000 1.209 136 L HN 0.495 nan 8.230 nan 0.000 0.423 137 T N 3.073 117.396 114.554 -0.386 0.000 2.788 137 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 137 T C -0.456 174.040 174.700 -0.341 0.000 1.009 137 T CA -0.260 61.703 62.100 -0.229 0.000 0.949 137 T CB 0.269 69.062 68.868 -0.124 0.000 0.946 137 T HN 0.104 nan 8.240 nan 0.000 0.453 138 F N 2.771 122.756 119.950 0.058 0.000 2.422 138 F HA 0.673 5.200 4.527 -0.000 0.000 0.333 138 F C 0.474 176.302 175.800 0.047 0.000 1.095 138 F CA -0.880 57.131 58.000 0.019 0.000 1.038 138 F CB 1.469 40.489 39.000 0.033 0.000 1.156 138 F HN 0.330 nan 8.300 nan 0.000 0.483 139 V N -0.161 119.843 119.914 0.150 0.000 3.049 139 V HA 0.971 5.091 4.120 -0.000 0.000 0.309 139 V C -0.725 175.423 176.094 0.089 0.000 1.148 139 V CA -0.607 61.767 62.300 0.123 0.000 0.990 139 V CB 1.451 33.329 31.823 0.092 0.000 1.039 139 V HN 1.022 nan 8.190 nan 0.000 0.430 140 S N 1.334 117.104 115.700 0.117 0.000 2.660 140 S HA 0.596 5.066 4.470 -0.000 0.000 0.264 140 S C -1.364 173.295 174.600 0.099 0.000 1.131 140 S CA -0.181 58.083 58.200 0.107 0.000 0.846 140 S CB 1.275 64.517 63.200 0.071 0.000 1.151 140 S HN 1.802 nan 8.310 nan 0.000 0.486 141 V N 1.971 121.937 119.914 0.086 0.000 2.235 141 V HA 0.397 4.517 4.120 -0.000 0.000 0.266 141 V C -0.109 176.026 176.094 0.068 0.000 1.055 141 V CA -0.350 61.996 62.300 0.076 0.000 0.844 141 V CB -0.185 31.680 31.823 0.070 0.000 1.097 141 V HN 0.929 nan 8.190 nan 0.000 0.453 142 D N 2.584 123.025 120.400 0.069 0.000 2.525 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.235 142 D C 1.462 177.791 176.300 0.048 0.000 1.137 142 D CA 0.231 54.262 54.000 0.052 0.000 0.868 142 D CB 0.894 41.724 40.800 0.052 0.000 1.180 142 D HN 0.779 nan 8.370 nan 0.000 0.465 143 E N 4.101 124.327 120.200 0.045 0.000 2.482 143 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 143 E C 1.473 178.087 176.600 0.024 0.000 1.147 143 E CA 0.018 56.441 56.400 0.038 0.000 0.912 143 E CB -0.498 29.227 29.700 0.042 0.000 0.938 143 E HN 0.625 nan 8.360 nan 0.000 0.519 144 L N 0.454 121.700 121.223 0.040 0.000 2.647 144 L HA -0.383 3.957 4.340 -0.000 0.000 0.214 144 L C 1.422 178.330 176.870 0.063 0.000 1.112 144 L CA 1.367 56.242 54.840 0.058 0.000 0.808 144 L CB -1.951 40.162 42.059 0.091 0.000 0.882 144 L HN 0.664 nan 8.230 nan 0.000 0.446 145 G N -1.476 107.359 108.800 0.058 0.000 2.642 145 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 145 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 145 G C -2.497 172.445 174.900 0.070 0.000 1.338 145 G CA -0.529 44.604 45.100 0.056 0.000 0.883 145 G HN 0.134 nan 8.290 nan 0.000 0.570 146 P HA 0.328 nan 4.420 nan 0.000 0.260 146 P C -0.329 177.020 177.300 0.082 0.000 1.172 146 P CA 0.827 63.965 63.100 0.063 0.000 0.760 146 P CB 0.685 32.409 31.700 0.040 0.000 0.773 147 S N 2.962 118.731 115.700 0.115 0.000 2.536 147 S HA 0.651 5.121 4.470 -0.000 0.000 0.287 147 S C -0.484 174.210 174.600 0.156 0.000 1.101 147 S CA -0.531 57.773 58.200 0.173 0.000 0.950 147 S CB 0.962 64.371 63.200 0.348 0.000 1.056 147 S HN 0.231 nan 8.310 nan 0.000 0.481 148 I N 2.967 123.551 120.570 0.024 0.000 2.478 148 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 148 I C -1.719 174.314 176.117 -0.140 0.000 1.042 148 I CA -0.549 60.774 61.300 0.038 0.000 1.067 148 I CB 1.475 39.488 38.000 0.022 0.000 1.233 148 I HN 0.573 nan 8.210 nan 0.000 0.431 149 Y N 4.739 125.203 120.300 0.274 0.000 2.421 149 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 149 Y C -0.305 175.839 175.900 0.407 0.000 0.996 149 Y CA -0.784 57.527 58.100 0.352 0.000 1.046 149 Y CB 2.449 41.101 38.460 0.320 0.000 1.226 149 Y HN 0.401 nan 8.280 nan 0.000 0.445 150 K N 1.930 122.652 120.400 0.537 0.000 2.427 150 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 150 K C -1.052 175.812 176.600 0.439 0.000 0.931 150 K CA -0.551 55.973 56.287 0.394 0.000 0.793 150 K CB 1.562 34.192 32.500 0.216 0.000 1.211 150 K HN 0.749 nan 8.250 nan 0.000 0.426 151 T N -0.058 114.706 114.554 0.349 0.000 2.924 151 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 151 T C -0.666 174.161 174.700 0.213 0.000 1.045 151 T CA -0.710 61.584 62.100 0.323 0.000 1.015 151 T CB 1.540 70.574 68.868 0.278 0.000 1.103 151 T HN 0.663 nan 8.240 nan 0.000 0.496 152 D N 0.166 120.690 120.400 0.206 0.000 2.714 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.278 152 D C -2.462 173.788 176.300 -0.084 0.000 1.102 152 D CA -2.148 51.865 54.000 0.022 0.000 1.108 152 D CB 0.234 41.115 40.800 0.135 0.000 1.444 152 D HN 0.248 nan 8.370 nan 0.000 0.568 153 P HA 0.114 nan 4.420 nan 0.000 0.234 153 P C 0.658 177.952 177.300 -0.010 0.000 1.167 153 P CA 1.111 64.065 63.100 -0.243 0.000 0.763 153 P CB 0.083 31.506 31.700 -0.461 0.000 0.835 154 A N -0.731 122.179 122.820 0.150 0.000 2.178 154 A HA 0.445 4.765 4.320 -0.000 0.000 0.211 154 A C 1.703 179.401 177.584 0.189 0.000 1.157 154 A CA 0.803 52.997 52.037 0.261 0.000 0.780 154 A CB -1.023 18.219 19.000 0.403 0.000 0.828 154 A HN 0.227 nan 8.150 nan 0.000 0.476 155 G N -2.181 106.719 108.800 0.166 0.000 2.132 155 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.234 155 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.234 155 G C -0.013 175.024 174.900 0.229 0.000 0.989 155 G CA 0.325 45.498 45.100 0.123 0.000 0.676 155 G HN 0.979 nan 8.290 nan 0.000 0.522 156 Y N 0.763 121.171 120.300 0.180 0.000 2.335 156 Y HA 0.680 5.230 4.550 -0.000 0.000 0.323 156 Y C -0.077 176.015 175.900 0.320 0.000 1.224 156 Y CA -1.057 57.177 58.100 0.222 0.000 1.241 156 Y CB 0.922 39.498 38.460 0.193 0.000 1.235 156 Y HN 0.868 nan 8.280 nan 0.000 0.492 157 Y N 4.001 123.950 120.300 -0.586 0.000 2.558 157 Y HA 0.670 5.220 4.550 -0.000 0.000 0.333 157 Y C -2.356 173.263 175.900 -0.468 0.000 1.125 157 Y CA -1.423 56.500 58.100 -0.295 0.000 1.039 157 Y CB 0.737 39.180 38.460 -0.029 0.000 1.331 157 Y HN 0.749 nan 8.280 nan 0.000 0.456 158 V N 1.946 121.573 119.914 -0.478 0.000 3.242 158 V HA 0.899 5.019 4.120 -0.000 0.000 0.298 158 V C -0.497 175.376 176.094 -0.368 0.000 1.352 158 V CA -0.181 61.754 62.300 -0.608 0.000 1.052 158 V CB 2.180 33.648 31.823 -0.591 0.000 1.101 158 V HN 1.489 nan 8.190 nan 0.000 0.446 159 G N 1.672 110.154 108.800 -0.529 0.000 2.400 159 G HA2 0.627 4.587 3.960 -0.000 0.000 0.301 159 G HA3 0.627 4.587 3.960 -0.000 0.000 0.301 159 G C -1.743 172.752 174.900 -0.675 0.000 1.154 159 G CA -0.163 44.410 45.100 -0.879 0.000 0.852 159 G HN 0.607 nan 8.290 nan 0.000 0.511 160 Y N -0.591 119.486 120.300 -0.371 0.000 2.570 160 Y HA 0.393 4.943 4.550 -0.000 0.000 0.345 160 Y C 1.321 177.130 175.900 -0.151 0.000 1.014 160 Y CA -0.965 57.026 58.100 -0.181 0.000 1.063 160 Y CB 2.691 41.086 38.460 -0.107 0.000 1.272 160 Y HN 0.497 nan 8.280 nan 0.000 0.477 161 K N 1.155 121.601 120.400 0.077 0.000 2.262 161 K HA 0.501 4.821 4.320 -0.000 0.000 0.200 161 K C -0.120 176.498 176.600 0.029 0.000 1.049 161 K CA 0.841 57.142 56.287 0.023 0.000 0.979 161 K CB 0.444 32.955 32.500 0.019 0.000 0.773 161 K HN 0.603 nan 8.250 nan 0.000 0.474 162 A N 0.014 122.880 122.820 0.078 0.000 2.567 162 A HA 0.550 4.870 4.320 -0.000 0.000 0.291 162 A C -1.105 176.485 177.584 0.010 0.000 1.048 162 A CA -0.575 51.477 52.037 0.025 0.000 0.661 162 A CB 1.723 20.722 19.000 -0.000 0.000 1.288 162 A HN -0.076 nan 8.150 nan 0.000 0.424 163 T N -1.225 113.273 114.554 -0.093 0.000 2.749 163 T HA 0.820 5.170 4.350 -0.000 0.000 0.310 163 T C -1.494 173.113 174.700 -0.155 0.000 1.496 163 T CA 0.478 62.439 62.100 -0.232 0.000 1.006 163 T CB 1.400 69.844 68.868 -0.707 0.000 1.457 163 T HN 2.482 nan 8.240 nan 0.000 0.497 164 A N 1.250 123.980 122.820 -0.150 0.000 2.539 164 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 164 A C -0.914 176.624 177.584 -0.078 0.000 1.073 164 A CA -0.602 51.387 52.037 -0.080 0.000 0.700 164 A CB 2.032 21.016 19.000 -0.027 0.000 1.296 164 A HN 0.834 nan 8.150 nan 0.000 0.405 165 T N -0.111 114.413 114.554 -0.051 0.000 3.041 165 T HA 0.810 5.160 4.350 -0.000 0.000 0.321 165 T C -0.090 174.598 174.700 -0.021 0.000 1.184 165 T CA 0.162 62.243 62.100 -0.032 0.000 1.050 165 T CB 1.675 70.518 68.868 -0.042 0.000 1.159 165 T HN 2.480 nan 8.240 nan 0.000 0.469 166 G N 2.770 111.568 108.800 -0.002 0.000 2.359 166 G HA2 0.200 4.160 3.960 -0.000 0.000 0.303 166 G HA3 0.200 4.160 3.960 -0.000 0.000 0.303 166 G C -2.721 172.184 174.900 0.010 0.000 1.293 166 G CA -0.720 44.376 45.100 -0.007 0.000 0.964 166 G HN 0.465 nan 8.290 nan 0.000 0.531 167 P HA -0.015 nan 4.420 nan 0.000 0.216 167 P C 1.095 178.405 177.300 0.017 0.000 1.150 167 P CA 1.573 64.682 63.100 0.014 0.000 0.843 167 P CB 0.059 31.763 31.700 0.008 0.000 0.787 168 K N -0.400 120.010 120.400 0.016 0.000 2.675 168 K HA 0.078 4.398 4.320 -0.000 0.000 0.213 168 K C 1.618 178.231 176.600 0.022 0.000 1.074 168 K CA -0.209 56.090 56.287 0.020 0.000 1.172 168 K CB 0.024 32.539 32.500 0.024 0.000 0.927 168 K HN 0.069 nan 8.250 nan 0.000 0.471 169 Q N 1.645 121.456 119.800 0.019 0.000 2.045 169 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 169 Q C 1.860 177.873 176.000 0.021 0.000 0.991 169 Q CA 1.983 57.796 55.803 0.016 0.000 0.851 169 Q CB 0.151 28.899 28.738 0.017 0.000 0.911 169 Q HN 0.323 nan 8.270 nan 0.000 0.418 170 Q N 0.575 120.389 119.800 0.024 0.000 2.152 170 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 170 Q C 1.660 177.678 176.000 0.030 0.000 0.985 170 Q CA 2.325 58.144 55.803 0.026 0.000 0.863 170 Q CB -0.095 28.656 28.738 0.022 0.000 0.904 170 Q HN 0.459 nan 8.270 nan 0.000 0.422 171 E N -0.561 119.656 120.200 0.030 0.000 2.072 171 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 171 E C 1.814 178.440 176.600 0.045 0.000 0.982 171 E CA 1.161 57.582 56.400 0.034 0.000 0.803 171 E CB -0.151 29.567 29.700 0.029 0.000 0.755 171 E HN 0.366 nan 8.360 nan 0.000 0.453 172 I N 0.967 121.563 120.570 0.044 0.000 2.226 172 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 172 I C 1.955 178.105 176.117 0.056 0.000 1.100 172 I CA 1.406 62.738 61.300 0.053 0.000 1.374 172 I CB -1.686 36.338 38.000 0.041 0.000 1.057 172 I HN 0.115 nan 8.210 nan 0.000 0.413 173 T N 1.279 115.859 114.554 0.044 0.000 2.674 173 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 173 T C 1.984 176.722 174.700 0.064 0.000 1.039 173 T CA 2.514 64.643 62.100 0.048 0.000 1.150 173 T CB -0.661 68.233 68.868 0.043 0.000 0.864 173 T HN 0.573 nan 8.240 nan 0.000 0.427 174 T N 1.600 116.189 114.554 0.059 0.000 2.759 174 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 174 T C 1.903 176.652 174.700 0.083 0.000 1.042 174 T CA 1.339 63.476 62.100 0.063 0.000 1.140 174 T CB -0.551 68.347 68.868 0.049 0.000 0.864 174 T HN 0.314 nan 8.240 nan 0.000 0.455 175 N N 1.796 120.552 118.700 0.092 0.000 2.025 175 N HA -0.076 4.664 4.740 -0.000 0.000 0.194 175 N C 1.994 177.607 175.510 0.171 0.000 1.044 175 N CA 1.588 54.718 53.050 0.133 0.000 0.851 175 N CB -0.466 38.105 38.487 0.139 0.000 1.036 175 N HN 0.463 nan 8.380 nan 0.000 0.422 176 L N 1.064 122.366 121.223 0.131 0.000 2.042 176 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 176 L C 2.468 179.423 176.870 0.143 0.000 1.076 176 L CA 1.241 56.148 54.840 0.111 0.000 0.749 176 L CB -0.453 41.647 42.059 0.068 0.000 0.893 176 L HN 0.258 nan 8.230 nan 0.000 0.432 177 E N 0.210 120.479 120.200 0.115 0.000 2.058 177 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 177 E C 1.918 178.587 176.600 0.115 0.000 0.997 177 E CA 1.664 58.126 56.400 0.103 0.000 0.801 177 E CB -0.276 29.471 29.700 0.079 0.000 0.746 177 E HN 0.581 nan 8.360 nan 0.000 0.450 178 N N 0.036 118.808 118.700 0.120 0.000 2.061 178 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 178 N C 1.283 176.875 175.510 0.136 0.000 1.030 178 N CA 0.416 53.533 53.050 0.111 0.000 0.856 178 N CB -0.280 38.273 38.487 0.109 0.000 1.023 178 N HN 0.207 nan 8.380 nan 0.000 0.424 187 E N 2.200 121.996 120.200 -0.673 0.000 2.085 187 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 187 E C 1.983 178.498 176.600 -0.142 0.000 0.994 187 E CA 2.159 58.212 56.400 -0.578 0.000 0.801 187 E CB -0.080 29.185 29.700 -0.725 0.000 0.743 187 E HN -0.074 nan 8.360 nan 0.000 0.453 188 K N 0.065 120.407 120.400 -0.097 0.000 2.217 188 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 188 K C 2.006 178.664 176.600 0.096 0.000 1.051 188 K CA 0.440 56.733 56.287 0.010 0.000 0.952 188 K CB -0.156 32.347 32.500 0.006 0.000 0.736 188 K HN 0.083 nan 8.250 nan 0.000 0.453 189 V N 0.770 120.744 119.914 0.099 0.000 2.453 189 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 189 V C 2.346 178.549 176.094 0.182 0.000 1.048 189 V CA 1.041 63.410 62.300 0.115 0.000 1.049 189 V CB -0.250 31.625 31.823 0.087 0.000 0.672 189 V HN -0.070 nan 8.190 nan 0.000 0.457 190 V N 0.006 120.040 119.914 0.200 0.000 2.515 190 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 190 V C 2.365 178.560 176.094 0.169 0.000 1.058 190 V CA 1.898 64.317 62.300 0.198 0.000 1.064 190 V CB -0.612 31.367 31.823 0.260 0.000 0.675 190 V HN 0.616 nan 8.190 nan 0.000 0.461 191 E N -0.506 119.786 120.200 0.153 0.000 2.072 191 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 191 E C 2.022 178.725 176.600 0.172 0.000 0.985 191 E CA 1.400 57.877 56.400 0.129 0.000 0.801 191 E CB -0.229 29.525 29.700 0.090 0.000 0.750 191 E HN 0.614 nan 8.360 nan 0.000 0.452 192 F N 1.850 121.843 119.950 0.072 0.000 2.069 192 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 192 F C 2.175 178.051 175.800 0.127 0.000 1.113 192 F CA 1.529 59.593 58.000 0.107 0.000 1.214 192 F CB -0.597 38.422 39.000 0.032 0.000 0.978 192 F HN -0.043 nan 8.300 nan 0.000 0.474 193 A N 1.147 124.241 122.820 0.456 0.000 1.873 193 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 193 A C 2.360 180.024 177.584 0.134 0.000 1.193 193 A CA 2.454 54.663 52.037 0.287 0.000 0.629 193 A CB -1.414 17.701 19.000 0.192 0.000 0.826 193 A HN 0.541 nan 8.150 nan 0.000 0.447 194 I N -0.844 119.789 120.570 0.105 0.000 2.315 194 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 194 I C 2.562 178.735 176.117 0.093 0.000 1.117 194 I CA 1.590 62.939 61.300 0.082 0.000 1.404 194 I CB -0.825 37.221 38.000 0.077 0.000 1.071 194 I HN 0.265 nan 8.210 nan 0.000 0.419 195 T N -0.460 114.109 114.554 0.026 0.000 2.652 195 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 195 T C 1.830 176.438 174.700 -0.153 0.000 1.039 195 T CA 1.428 63.483 62.100 -0.074 0.000 1.153 195 T CB -0.428 68.346 68.868 -0.157 0.000 0.863 195 T HN 0.406 nan 8.240 nan 0.000 0.428 196 H N -0.180 118.747 119.070 -0.239 0.000 2.495 196 H HA 0.101 4.657 4.556 -0.000 0.000 0.287 196 H C 2.228 177.529 175.328 -0.045 0.000 1.033 196 H CA 1.164 57.094 56.048 -0.197 0.000 1.307 196 H CB -0.116 29.449 29.762 -0.328 0.000 1.401 196 H HN 0.289 nan 8.280 nan 0.000 0.555 197 M N 0.639 120.312 119.600 0.122 0.000 2.175 197 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 197 M C 1.906 178.338 176.300 0.220 0.000 1.063 197 M CA 1.334 56.737 55.300 0.171 0.000 1.119 197 M CB -0.174 32.525 32.600 0.164 0.000 1.377 197 M HN 0.086 nan 8.290 nan 0.000 0.415 198 I N 0.007 120.688 120.570 0.185 0.000 2.233 198 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 198 I C 1.682 177.773 176.117 -0.042 0.000 1.093 198 I CA 1.045 62.371 61.300 0.043 0.000 1.380 198 I CB -0.736 37.259 38.000 -0.008 0.000 1.067 198 I HN 0.259 nan 8.210 nan 0.000 0.413 199 D N 1.441 121.801 120.400 -0.068 0.000 2.087 199 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 199 D C 2.248 178.525 176.300 -0.039 0.000 0.993 199 D CA 1.785 55.733 54.000 -0.088 0.000 0.828 199 D CB -0.392 40.312 40.800 -0.161 0.000 0.968 199 D HN 0.321 nan 8.370 nan 0.000 0.448 200 A N 0.304 123.123 122.820 -0.001 0.000 1.933 200 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 200 A C 2.225 179.822 177.584 0.021 0.000 1.175 200 A CA 0.993 53.044 52.037 0.025 0.000 0.628 200 A CB -0.567 18.467 19.000 0.057 0.000 0.814 200 A HN 0.249 nan 8.150 nan 0.000 0.444 201 L N -1.303 119.935 121.223 0.025 0.000 2.607 201 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 201 L C 1.547 178.393 176.870 -0.041 0.000 1.123 201 L CA 0.350 55.200 54.840 0.016 0.000 0.890 201 L CB -0.266 41.838 42.059 0.075 0.000 1.103 201 L HN 0.536 nan 8.230 nan 0.000 0.468 202 G N 1.497 110.260 108.800 -0.062 0.000 2.341 202 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 202 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 202 G C 0.114 174.928 174.900 -0.143 0.000 1.021 202 G CA 0.775 45.822 45.100 -0.088 0.000 0.905 202 G HN 0.347 nan 8.290 nan 0.000 0.508 203 T N -1.031 113.381 114.554 -0.237 0.000 2.906 203 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 203 T C -0.553 173.771 174.700 -0.626 0.000 1.061 203 T CA -0.668 61.197 62.100 -0.392 0.000 1.000 203 T CB 2.478 71.079 68.868 -0.445 0.000 1.103 203 T HN 0.242 nan 8.240 nan 0.000 0.486 204 E N 0.539 120.415 120.200 -0.541 0.000 2.214 204 E HA 0.670 5.020 4.350 -0.000 0.000 0.274 204 E C -1.534 174.718 176.600 -0.579 0.000 0.977 204 E CA -0.532 55.597 56.400 -0.452 0.000 0.827 204 E CB 0.721 30.298 29.700 -0.205 0.000 1.130 204 E HN 0.454 nan 8.360 nan 0.000 0.394 205 F N 1.136 121.081 119.950 -0.007 0.000 2.546 205 F HA 0.438 4.965 4.527 -0.000 0.000 0.320 205 F C 0.490 176.291 175.800 0.001 0.000 1.076 205 F CA -0.928 57.070 58.000 -0.002 0.000 0.928 205 F CB 1.934 40.934 39.000 0.001 0.000 1.189 205 F HN 0.446 nan 8.300 nan 0.000 0.465 206 S N 0.927 116.753 115.700 0.211 0.000 2.758 206 S HA 0.326 4.796 4.470 -0.000 0.000 0.292 206 S C 0.841 175.507 174.600 0.110 0.000 1.131 206 S CA -0.737 57.534 58.200 0.118 0.000 0.997 206 S CB 1.469 64.716 63.200 0.078 0.000 1.111 206 S HN 0.806 nan 8.310 nan 0.000 0.552 207 K N 0.397 120.839 120.400 0.070 0.000 2.360 207 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 207 K C 0.381 177.004 176.600 0.039 0.000 1.046 207 K CA 1.216 57.533 56.287 0.051 0.000 0.945 207 K CB -0.549 31.975 32.500 0.041 0.000 0.750 207 K HN 0.479 nan 8.250 nan 0.000 0.464 208 N N 0.968 119.696 118.700 0.046 0.000 2.230 208 N HA 0.006 4.746 4.740 -0.000 0.000 0.202 208 N C -0.153 175.382 175.510 0.042 0.000 1.119 208 N CA 0.268 53.339 53.050 0.036 0.000 0.851 208 N CB 0.746 39.253 38.487 0.034 0.000 0.990 208 N HN 0.258 nan 8.380 nan 0.000 0.497 209 D N 0.120 120.558 120.400 0.063 0.000 2.367 209 D HA 0.194 4.834 4.640 -0.000 0.000 0.207 209 D C 0.680 176.948 176.300 -0.053 0.000 1.034 209 D CA 0.272 54.324 54.000 0.086 0.000 0.861 209 D CB 1.244 42.214 40.800 0.282 0.000 0.943 209 D HN 0.178 nan 8.370 nan 0.000 0.515 210 L N 0.010 121.173 121.223 -0.101 0.000 2.286 210 L HA 0.534 4.874 4.340 -0.000 0.000 0.265 210 L C -0.210 176.604 176.870 -0.093 0.000 1.012 210 L CA -0.825 53.902 54.840 -0.188 0.000 0.818 210 L CB 2.321 44.230 42.059 -0.250 0.000 1.337 210 L HN -0.242 nan 8.230 nan 0.000 0.438 211 E N 0.491 120.632 120.200 -0.097 0.000 2.287 211 E HA 0.528 4.878 4.350 -0.000 0.000 0.274 211 E C -2.044 174.522 176.600 -0.056 0.000 0.896 211 E CA -0.432 55.935 56.400 -0.054 0.000 0.788 211 E CB 2.371 32.050 29.700 -0.035 0.000 1.244 211 E HN 0.276 nan 8.360 nan 0.000 0.408 212 V N 2.554 122.441 119.914 -0.045 0.000 2.680 212 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 212 V C 0.260 176.291 176.094 -0.106 0.000 1.052 212 V CA -0.494 61.774 62.300 -0.053 0.000 0.908 212 V CB 1.960 33.770 31.823 -0.022 0.000 1.001 212 V HN 0.720 nan 8.190 nan 0.000 0.431 213 G N 2.040 110.759 108.800 -0.135 0.000 2.542 213 G HA2 0.688 4.648 3.960 -0.000 0.000 0.311 213 G HA3 0.688 4.648 3.960 -0.000 0.000 0.311 213 G C -1.602 173.006 174.900 -0.486 0.000 1.298 213 G CA -0.561 44.354 45.100 -0.308 0.000 0.973 213 G HN 0.573 nan 8.290 nan 0.000 0.487 214 V N 0.650 119.900 119.914 -1.107 0.000 2.638 214 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 214 V C 0.062 175.490 176.094 -1.109 0.000 1.052 214 V CA -0.853 60.788 62.300 -1.098 0.000 0.885 214 V CB 1.654 32.498 31.823 -1.631 0.000 0.999 214 V HN 1.176 nan 8.190 nan 0.000 0.424 215 A N 3.232 125.810 122.820 -0.403 0.000 2.304 215 A HA 0.917 5.237 4.320 -0.000 0.000 0.314 215 A C 0.035 177.567 177.584 -0.086 0.000 1.187 215 A CA -0.243 51.739 52.037 -0.091 0.000 0.810 215 A CB 1.250 20.362 19.000 0.186 0.000 1.183 215 A HN 1.019 nan 8.150 nan 0.000 0.487 216 T N -0.761 113.779 114.554 -0.024 0.000 2.887 216 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 216 T C -0.184 174.565 174.700 0.082 0.000 1.087 216 T CA -0.972 61.156 62.100 0.046 0.000 1.009 216 T CB 0.950 69.870 68.868 0.086 0.000 1.203 216 T HN 0.618 nan 8.240 nan 0.000 0.518 217 K N 1.957 122.408 120.400 0.085 0.000 2.441 217 K HA 0.101 4.421 4.320 -0.000 0.000 0.273 217 K C -0.096 176.554 176.600 0.083 0.000 1.090 217 K CA 0.990 57.324 56.287 0.079 0.000 1.158 217 K CB -1.250 31.294 32.500 0.073 0.000 0.847 217 K HN 0.728 nan 8.250 nan 0.000 0.483 221 F N 6.220 126.214 119.950 0.073 0.000 2.469 221 F HA 0.769 5.296 4.527 -0.000 0.000 0.332 221 F C -1.474 174.351 175.800 0.041 0.000 1.103 221 F CA -0.502 57.468 58.000 -0.051 0.000 0.979 221 F CB 0.893 39.864 39.000 -0.049 0.000 1.137 221 F HN 0.427 nan 8.300 nan 0.000 0.463 222 F N 1.774 121.025 119.950 -1.165 0.000 2.668 222 F HA 0.694 5.221 4.527 -0.000 0.000 0.309 222 F C -1.062 174.195 175.800 -0.904 0.000 1.117 222 F CA -0.943 56.576 58.000 -0.802 0.000 0.951 222 F CB 0.997 39.734 39.000 -0.439 0.000 1.323 222 F HN 0.562 nan 8.300 nan 0.000 0.451 223 T N 0.548 114.922 114.554 -0.301 0.000 2.902 223 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 223 T C -0.425 174.264 174.700 -0.018 0.000 1.009 223 T CA -0.796 61.171 62.100 -0.222 0.000 1.051 223 T CB 1.369 70.182 68.868 -0.093 0.000 0.999 223 T HN 0.795 nan 8.240 nan 0.000 0.474 224 L N 2.462 123.672 121.223 -0.022 0.000 2.439 224 L HA 0.500 4.840 4.340 -0.000 0.000 0.261 224 L C 1.206 178.100 176.870 0.041 0.000 1.153 224 L CA -0.963 53.916 54.840 0.065 0.000 0.808 224 L CB 1.155 43.275 42.059 0.102 0.000 1.126 224 L HN 0.989 nan 8.230 nan 0.000 0.460 225 S N 0.268 116.001 115.700 0.055 0.000 2.707 225 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 225 S C 0.902 175.523 174.600 0.036 0.000 1.179 225 S CA -0.191 58.030 58.200 0.034 0.000 0.992 225 S CB 1.581 64.799 63.200 0.031 0.000 1.030 225 S HN 0.673 nan 8.310 nan 0.000 0.554 226 A N 0.529 123.364 122.820 0.025 0.000 1.940 226 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 226 A C 2.074 179.679 177.584 0.034 0.000 1.176 226 A CA 1.412 53.465 52.037 0.026 0.000 0.631 226 A CB -0.864 18.148 19.000 0.020 0.000 0.814 226 A HN 0.815 nan 8.150 nan 0.000 0.446 227 E N 0.176 120.397 120.200 0.034 0.000 2.158 227 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 227 E C 1.687 178.318 176.600 0.051 0.000 0.982 227 E CA 0.928 57.350 56.400 0.037 0.000 0.823 227 E CB -0.549 29.169 29.700 0.029 0.000 0.766 227 E HN 0.803 nan 8.360 nan 0.000 0.468 228 N N 0.443 119.185 118.700 0.069 0.000 2.188 228 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 228 N C 2.005 177.579 175.510 0.107 0.000 1.018 228 N CA 0.640 53.755 53.050 0.109 0.000 0.858 228 N CB 0.019 38.601 38.487 0.158 0.000 0.989 228 N HN 0.105 nan 8.380 nan 0.000 0.426 229 I N 0.918 121.538 120.570 0.084 0.000 2.286 229 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 229 I C 2.560 178.712 176.117 0.059 0.000 1.104 229 I CA 0.929 62.271 61.300 0.071 0.000 1.397 229 I CB -0.174 37.854 38.000 0.046 0.000 1.072 229 I HN 0.120 nan 8.210 nan 0.000 0.417 230 E N 1.686 121.916 120.200 0.050 0.000 2.070 230 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 230 E C 1.977 178.600 176.600 0.038 0.000 1.004 230 E CA 1.944 58.370 56.400 0.042 0.000 0.805 230 E CB -0.232 29.489 29.700 0.035 0.000 0.744 230 E HN 0.435 nan 8.360 nan 0.000 0.451 231 E N -0.756 119.466 120.200 0.038 0.000 2.118 231 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 231 E C 2.054 178.667 176.600 0.023 0.000 0.992 231 E CA 1.097 57.512 56.400 0.026 0.000 0.804 231 E CB -0.015 29.699 29.700 0.024 0.000 0.741 231 E HN 0.022 nan 8.360 nan 0.000 0.458 232 R N -0.022 120.502 120.500 0.039 0.000 2.066 232 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 232 R C 2.225 178.550 176.300 0.042 0.000 1.131 232 R CA 0.767 56.892 56.100 0.041 0.000 0.955 232 R CB -0.797 29.545 30.300 0.070 0.000 0.851 232 R HN 0.189 nan 8.270 nan 0.000 0.432 233 L N -0.156 121.097 121.223 0.050 0.000 2.042 233 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 233 L C 2.199 179.092 176.870 0.038 0.000 1.076 233 L CA 1.412 56.285 54.840 0.055 0.000 0.749 233 L CB -0.781 41.316 42.059 0.065 0.000 0.893 233 L HN -0.009 nan 8.230 nan 0.000 0.432 234 V N -0.521 119.410 119.914 0.029 0.000 2.295 234 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 234 V C 2.697 178.799 176.094 0.013 0.000 1.049 234 V CA 1.618 63.929 62.300 0.018 0.000 1.024 234 V CB -1.161 30.670 31.823 0.014 0.000 0.648 234 V HN 0.515 nan 8.190 nan 0.000 0.447 235 A N 1.109 123.936 122.820 0.012 0.000 1.865 235 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 235 A C 2.106 179.697 177.584 0.011 0.000 1.191 235 A CA 2.378 54.419 52.037 0.007 0.000 0.623 235 A CB -0.732 18.268 19.000 0.000 0.000 0.826 235 A HN 0.707 nan 8.150 nan 0.000 0.444 236 I N -1.594 118.988 120.570 0.019 0.000 2.454 236 I HA -0.034 4.136 4.170 -0.000 0.000 0.254 236 I C 2.248 178.369 176.117 0.008 0.000 1.156 236 I CA 1.282 62.592 61.300 0.017 0.000 1.433 236 I CB -1.041 36.975 38.000 0.027 0.000 1.082 236 I HN 0.172 nan 8.210 nan 0.000 0.432 237 A N 0.848 123.674 122.820 0.010 0.000 1.898 237 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 237 A C 1.788 179.372 177.584 -0.000 0.000 1.181 237 A CA 1.222 53.261 52.037 0.004 0.000 0.620 237 A CB -0.884 18.120 19.000 0.007 0.000 0.819 237 A HN 0.635 nan 8.150 nan 0.000 0.442 238 E N -0.397 119.804 120.200 0.002 0.000 2.515 238 E HA 0.122 4.472 4.350 -0.000 0.000 0.315 238 E C 0.445 177.045 176.600 0.000 0.000 1.523 238 E CA 0.016 56.416 56.400 -0.000 0.000 1.704 238 E CB -0.051 29.649 29.700 0.000 0.000 1.395 238 E HN 0.716 nan 8.360 nan 0.000 0.490 239 Q N -0.080 119.719 119.800 -0.002 0.000 1.692 239 Q HA 0.015 4.355 4.340 -0.000 0.000 0.181 239 Q C -0.319 175.676 176.000 -0.008 0.000 0.663 239 Q CA -0.053 55.749 55.803 -0.002 0.000 0.747 239 Q CB 0.755 29.494 28.738 0.001 0.000 1.202 239 Q HN 0.189 nan 8.270 nan 0.000 0.392 240 D N 0.000 120.393 120.400 -0.012 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 240 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683